NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | position | program | type |
3254 | 1dec | cing | recoord | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 275 H/Q atoms Start of MODEL 1 1 1H ALA 1 2H ALA 1 8.434 -11.031 -13.895 2 2H ALA 1 1H ALA 1 8.970 -11.964 -12.641 3 3H ALA 1 3H ALA 1 7.464 -12.214 -13.272 4 HA ALA 1 HA ALA 1 6.686 -10.068 -12.523 5 1HB ALA 1 1HB ALA 1 6.305 -11.997 -11.041 6 2HB ALA 1 2HB ALA 1 7.908 -11.797 -10.284 7 3HB ALA 1 3HB ALA 1 6.654 -10.552 -10.072 8 HA PRO 2 HA PRO 2 10.438 -7.280 -12.315 9 1HB PRO 2 1HB PRO 2 8.161 -5.293 -11.723 10 2HB PRO 2 2HB PRO 2 9.597 -5.063 -12.744 11 1HG PRO 2 2HG PRO 2 7.219 -5.647 -13.906 12 2HG PRO 2 1HG PRO 2 8.683 -6.479 -14.488 13 1HD PRO 2 1HD PRO 2 6.519 -7.576 -12.616 14 2HD PRO 2 2HD PRO 2 7.383 -8.386 -13.955 15 NH1 ARG 3 NH1 ARG 3 17.768 -7.837 -7.472 16 NH2 ARG 3 NH2 ARG 3 17.050 -7.274 -5.389 17 H ARG 3 H ARG 3 11.623 -6.156 -10.751 18 HA ARG 3 HA ARG 3 10.955 -6.735 -7.878 19 1HB ARG 3 2HB ARG 3 13.462 -5.566 -9.234 20 2HB ARG 3 1HB ARG 3 13.274 -5.746 -7.504 21 1HG ARG 3 1HG ARG 3 12.943 -8.256 -7.773 22 2HG ARG 3 2HG ARG 3 13.154 -8.074 -9.505 23 1HD ARG 3 1HD ARG 3 15.256 -8.839 -8.668 24 2HD ARG 3 2HD ARG 3 15.499 -7.152 -9.130 25 HE ARG 3 HE ARG 3 14.815 -7.277 -6.267 26 1HH1 ARG 3 2HH1 ARG 3 17.520 -8.046 -8.445 27 2HH1 ARG 3 1HH1 ARG 3 18.710 -7.827 -7.066 28 1HH2 ARG 3 1HH2 ARG 3 18.041 -7.304 -5.128 29 2HH2 ARG 3 2HH2 ARG 3 16.258 -7.055 -4.774 30 H LEU 4 H LEU 4 9.283 -5.366 -7.421 31 HA LEU 4 HA LEU 4 9.460 -2.409 -7.932 32 1HB LEU 4 1HB LEU 4 7.141 -4.185 -7.014 33 2HB LEU 4 2HB LEU 4 7.061 -2.478 -7.394 34 HG LEU 4 HG LEU 4 7.711 -4.703 -9.402 35 1HD1 LEU 4 1HD1 LEU 4 5.356 -4.669 -8.629 36 2HD1 LEU 4 2HD1 LEU 4 5.200 -2.949 -9.022 37 3HD1 LEU 4 3HD1 LEU 4 5.452 -4.148 -10.325 38 1HD2 LEU 4 1HD2 LEU 4 7.418 -1.672 -9.931 39 2HD2 LEU 4 3HD2 LEU 4 8.893 -2.642 -10.150 40 3HD2 LEU 4 2HD2 LEU 4 7.489 -2.932 -11.187 41 HA PRO 5 HA PRO 5 9.968 -1.370 -3.374 42 1HB PRO 5 1HB PRO 5 8.640 1.166 -4.506 43 2HB PRO 5 2HB PRO 5 9.985 1.039 -3.349 44 1HG PRO 5 1HG PRO 5 10.520 1.633 -5.935 45 2HG PRO 5 2HG PRO 5 11.547 0.432 -5.110 46 1HD PRO 5 1HD PRO 5 9.220 -0.096 -7.044 47 2HD PRO 5 2HD PRO 5 10.835 -0.868 -6.981 48 H GLN 6 H GLN 6 8.402 -0.437 -1.692 49 HA GLN 6 HA GLN 6 5.632 -1.590 -2.048 50 1HB GLN 6 1HB GLN 6 7.136 -2.062 0.021 51 2HB GLN 6 2HB GLN 6 6.868 -0.398 0.498 52 1HG GLN 6 2HG GLN 6 5.348 -1.785 1.735 53 2HG GLN 6 1HG GLN 6 4.383 -0.834 0.618 54 1HE2 GLN 6 2HE2 GLN 6 2.766 -3.949 -0.155 55 2HE2 GLN 6 1HE2 GLN 6 2.649 -2.212 0.426 56 H CYS 7 H CYS 7 3.889 -0.399 -2.139 57 HA CYS 7 HA CYS 7 3.960 2.366 -3.074 58 1HB CYS 7 1HB CYS 7 1.563 0.648 -2.180 59 2HB CYS 7 2HB CYS 7 1.401 2.243 -2.939 60 H GLN 8 H GLN 8 3.095 4.228 -2.251 61 HA GLN 8 HA GLN 8 2.920 4.512 0.806 62 1HB GLN 8 1HB GLN 8 3.878 6.566 -1.286 63 2HB GLN 8 2HB GLN 8 3.599 6.920 0.417 64 1HG GLN 8 1HG GLN 8 5.343 5.266 1.112 65 2HG GLN 8 2HG GLN 8 5.638 4.818 -0.559 66 1HE2 GLN 8 2HE2 GLN 8 7.703 7.721 -1.173 67 2HE2 GLN 8 1HE2 GLN 8 6.836 6.267 -1.887 68 H GLY 9 H GLY 9 1.625 6.115 -2.175 69 1HA GLY 9 1HA GLY 9 -1.152 5.894 -1.676 70 2HA GLY 9 2HA GLY 9 -0.706 7.264 -0.656 71 H ASP 10 H ASP 10 -1.140 6.160 -3.897 72 HA ASP 10 HA ASP 10 -1.185 7.155 -6.009 73 1HB ASP 10 1HB ASP 10 -2.681 8.866 -4.863 74 2HB ASP 10 2HB ASP 10 -1.283 9.916 -4.660 75 H ASP 11 H ASP 11 0.799 6.270 -6.400 76 HA ASP 11 HA ASP 11 3.297 7.530 -5.427 77 1HB ASP 11 1HB ASP 11 2.670 4.908 -6.957 78 2HB ASP 11 2HB ASP 11 4.296 5.380 -6.530 79 H GLN 12 H GLN 12 5.195 7.738 -6.631 80 HA GLN 12 HA GLN 12 4.945 9.138 -9.288 81 1HB GLN 12 1HB GLN 12 7.431 8.528 -7.565 82 2HB GLN 12 2HB GLN 12 7.469 9.369 -9.111 83 1HG GLN 12 1HG GLN 12 5.966 11.186 -8.209 84 2HG GLN 12 2HG GLN 12 5.926 10.383 -6.648 85 1HE2 GLN 12 2HE2 GLN 12 9.229 12.615 -7.560 86 2HE2 GLN 12 1HE2 GLN 12 7.869 12.353 -8.767 87 H GLU 13 H GLU 13 6.488 6.074 -8.138 88 HA GLU 13 HA GLU 13 6.514 5.100 -11.056 89 1HB GLU 13 1HB GLU 13 8.640 4.499 -8.881 90 2HB GLU 13 2HB GLU 13 8.571 3.739 -10.461 91 1HG GLU 13 2HG GLU 13 8.905 5.949 -11.612 92 2HG GLU 13 1HG GLU 13 9.020 6.757 -10.051 93 H LYS 14 H LYS 14 6.810 2.662 -11.077 94 HA LYS 14 HA LYS 14 4.287 1.543 -10.081 95 1HB LYS 14 1HB LYS 14 5.431 1.036 -12.309 96 2HB LYS 14 2HB LYS 14 6.639 0.080 -11.447 97 1HG LYS 14 2HG LYS 14 4.779 -1.438 -10.618 98 2HG LYS 14 1HG LYS 14 3.600 -0.483 -11.488 99 1HD LYS 14 2HD LYS 14 5.942 -1.963 -12.842 100 2HD LYS 14 1HD LYS 14 4.345 -2.656 -12.585 101 1HE LYS 14 2HE LYS 14 3.290 -0.816 -13.982 102 2HE LYS 14 1HE LYS 14 4.892 -0.127 -14.282 103 1HZ LYS 14 3HZ LYS 14 5.534 -2.234 -15.341 104 2HZ LYS 14 1HZ LYS 14 4.031 -2.867 -15.075 105 3HZ LYS 14 2HZ LYS 14 4.215 -1.574 -16.086 106 H CYS 15 H CYS 15 3.893 0.026 -8.489 107 HA CYS 15 HA CYS 15 6.040 -0.799 -6.553 108 1HB CYS 15 1HB CYS 15 5.195 0.573 -4.661 109 2HB CYS 15 2HB CYS 15 5.728 1.619 -5.991 110 H LEU 16 H LEU 16 5.131 -1.824 -4.644 111 HA LEU 16 HA LEU 16 2.984 -3.809 -5.333 112 1HB LEU 16 2HB LEU 16 4.751 -3.448 -2.836 113 2HB LEU 16 1HB LEU 16 3.573 -4.725 -2.969 114 HG LEU 16 HG LEU 16 5.913 -4.408 -4.939 115 1HD1 LEU 16 2HD2 LEU 16 6.776 -4.751 -2.629 116 2HD1 LEU 16 1HD2 LEU 16 5.729 -6.172 -2.410 117 3HD1 LEU 16 3HD2 LEU 16 7.049 -6.204 -3.611 118 1HD2 LEU 16 3HD1 LEU 16 4.009 -6.796 -4.395 119 2HD2 LEU 16 1HD1 LEU 16 4.010 -5.780 -5.856 120 3HD2 LEU 16 2HD1 LEU 16 5.407 -6.816 -5.504 121 H CYS 17 H CYS 17 0.938 -3.304 -4.986 122 HA CYS 17 HA CYS 17 0.048 -1.409 -2.770 123 1HB CYS 17 1HB CYS 17 -0.779 -1.325 -5.293 124 2HB CYS 17 2HB CYS 17 -1.862 -2.652 -4.819 125 H ASN 18 H ASN 18 0.315 -2.652 -0.975 126 HA ASN 18 HA ASN 18 0.027 -4.257 0.681 127 1HB ASN 18 1HB ASN 18 -2.428 -4.143 0.306 128 2HB ASN 18 2HB ASN 18 -2.334 -5.372 -0.931 129 1HD2 ASN 18 1HD2 ASN 18 -2.745 -7.956 1.460 130 2HD2 ASN 18 2HD2 ASN 18 -3.170 -7.189 -0.151 131 H LYS 19 H LYS 19 -0.791 -6.339 -2.010 132 HA LYS 19 HA LYS 19 2.011 -7.135 -2.533 133 1HB LYS 19 2HB LYS 19 1.689 -9.626 -2.282 134 2HB LYS 19 1HB LYS 19 1.866 -8.731 -0.794 135 1HG LYS 19 1HG LYS 19 -0.489 -8.938 -0.215 136 2HG LYS 19 2HG LYS 19 -0.929 -9.551 -1.798 137 1HD LYS 19 2HD LYS 19 0.479 -11.628 -1.372 138 2HD LYS 19 1HD LYS 19 0.926 -10.991 0.216 139 1HE LYS 19 2HE LYS 19 -1.526 -10.997 0.907 140 2HE LYS 19 1HE LYS 19 -1.970 -11.640 -0.681 141 1HZ LYS 19 2HZ LYS 19 -0.599 -13.604 -0.202 142 2HZ LYS 19 3HZ LYS 19 -0.187 -13.004 1.281 143 3HZ LYS 19 1HZ LYS 19 -1.758 -13.400 0.957 144 H ASP 20 H ASP 20 0.458 -5.732 -4.095 145 HA ASP 20 HA ASP 20 -0.176 -7.576 -6.460 146 1HB ASP 20 1HB ASP 20 -1.778 -5.098 -5.503 147 2HB ASP 20 2HB ASP 20 -2.037 -5.945 -7.012 148 H GLU 21 H GLU 21 1.168 -7.040 -8.134 149 HA GLU 21 HA GLU 21 2.847 -4.659 -8.148 150 1HB GLU 21 1HB GLU 21 2.239 -6.769 -10.349 151 2HB GLU 21 2HB GLU 21 3.502 -5.566 -10.389 152 1HG GLU 21 1HG GLU 21 4.438 -6.639 -8.176 153 2HG GLU 21 2HG GLU 21 3.309 -7.950 -8.461 154 H CYS 22 H CYS 22 2.042 -2.751 -8.480 155 HA CYS 22 HA CYS 22 -0.446 -2.352 -10.204 156 1HB CYS 22 1HB CYS 22 -0.694 -2.464 -7.663 157 2HB CYS 22 2HB CYS 22 0.234 -0.948 -7.548 158 HA PRO 23 HA PRO 23 1.976 1.002 -12.154 159 1HB PRO 23 1HB PRO 23 -0.009 2.355 -13.566 160 2HB PRO 23 2HB PRO 23 0.635 0.773 -14.016 161 1HG PRO 23 2HG PRO 23 -1.918 1.370 -12.442 162 2HG PRO 23 1HG PRO 23 -1.723 0.273 -13.831 163 1HD PRO 23 1HD PRO 23 -1.718 -0.640 -11.231 164 2HD PRO 23 2HD PRO 23 -0.688 -1.425 -12.468 165 HA PRO 24 HA PRO 24 1.936 4.373 -9.273 166 1HB PRO 24 2HB PRO 24 2.878 6.580 -10.887 167 2HB PRO 24 1HB PRO 24 3.791 5.398 -9.963 168 1HG PRO 24 2HG PRO 24 3.351 5.522 -12.905 169 2HG PRO 24 1HG PRO 24 4.631 4.711 -12.035 170 1HD PRO 24 2HD PRO 24 2.433 3.381 -13.220 171 2HD PRO 24 1HD PRO 24 3.507 2.689 -11.984 172 H GLY 25 H GLY 25 0.517 5.634 -8.350 173 1HA GLY 25 1HA GLY 25 -1.183 7.474 -8.288 174 2HA GLY 25 2HA GLY 25 -1.640 7.167 -9.932 175 H GLN 26 H GLN 26 -2.113 4.495 -10.059 176 HA GLN 26 HA GLN 26 -4.746 4.250 -8.878 177 1HB GLN 26 1HB GLN 26 -2.962 2.159 -10.285 178 2HB GLN 26 2HB GLN 26 -4.644 1.888 -9.938 179 1HG GLN 26 2HG GLN 26 -3.592 4.121 -11.783 180 2HG GLN 26 1HG GLN 26 -4.171 2.565 -12.304 181 1HE2 GLN 26 2HE2 GLN 26 -7.634 3.580 -12.085 182 2HE2 GLN 26 1HE2 GLN 26 -6.434 2.233 -12.425 183 H CYS 27 H CYS 27 -1.910 3.466 -7.109 184 HA CYS 27 HA CYS 27 -3.120 1.198 -5.575 185 1HB CYS 27 1HB CYS 27 -0.682 1.341 -5.765 186 2HB CYS 27 2HB CYS 27 -0.654 2.897 -4.887 187 NH1 ARG 28 NH1 ARG 28 -5.780 7.643 -6.490 188 NH2 ARG 28 NH2 ARG 28 -6.636 6.970 -8.484 189 H ARG 28 H ARG 28 -4.827 1.591 -4.420 190 HA ARG 28 HA ARG 28 -5.314 4.252 -3.011 191 1HB ARG 28 1HB ARG 28 -7.264 2.000 -3.801 192 2HB ARG 28 2HB ARG 28 -7.715 3.524 -3.062 193 1HG ARG 28 1HG ARG 28 -6.610 3.092 -5.871 194 2HG ARG 28 2HG ARG 28 -8.244 3.547 -5.429 195 1HD ARG 28 2HD ARG 28 -7.438 5.797 -4.611 196 2HD ARG 28 1HD ARG 28 -5.758 5.330 -4.954 197 HE ARG 28 HE ARG 28 -7.476 5.012 -7.343 198 1HH1 ARG 28 2HH1 ARG 28 -5.652 7.442 -5.492 199 2HH1 ARG 28 1HH1 ARG 28 -5.441 8.466 -7.001 200 1HH2 ARG 28 1HH2 ARG 28 -7.159 6.261 -9.009 201 2HH2 ARG 28 2HH2 ARG 28 -6.238 7.840 -8.855 202 H PHE 29 H PHE 29 -5.762 4.366 -0.908 203 HA PHE 29 HA PHE 29 -5.150 1.891 0.823 204 1HB PHE 29 2HB PHE 29 -4.332 4.839 1.124 205 2HB PHE 29 1HB PHE 29 -4.262 3.709 2.443 206 HD1 PHE 29 HD1 PHE 29 -2.966 4.134 -1.110 207 HD2 PHE 29 HD2 PHE 29 -2.337 2.328 2.749 208 HE1 PHE 29 HE1 PHE 29 -0.792 3.277 -1.852 209 HE2 PHE 29 HE2 PHE 29 -0.153 1.495 1.987 210 HZ PHE 29 HZ PHE 29 0.610 1.948 -0.315 211 HA PRO 30 HA PRO 30 -9.372 3.285 2.357 212 1HB PRO 30 1HB PRO 30 -10.550 0.823 2.721 213 2HB PRO 30 2HB PRO 30 -10.370 1.575 1.132 214 1HG PRO 30 1HG PRO 30 -8.541 -0.528 2.400 215 2HG PRO 30 2HG PRO 30 -9.277 -0.577 0.789 216 1HD PRO 30 1HD PRO 30 -6.695 0.306 1.245 217 2HD PRO 30 2HD PRO 30 -7.679 1.027 -0.060 218 NH1 ARG 31 NH1 ARG 31 -11.643 9.470 7.170 219 NH2 ARG 31 NH2 ARG 31 -10.021 10.336 5.833 220 H ARG 31 H ARG 31 -10.237 3.339 4.387 221 HA ARG 31 HA ARG 31 -8.257 3.247 6.527 222 1HB ARG 31 1HB ARG 31 -11.229 4.100 6.524 223 2HB ARG 31 2HB ARG 31 -10.160 4.325 7.895 224 1HG ARG 31 1HG ARG 31 -8.615 5.759 6.536 225 2HG ARG 31 2HG ARG 31 -9.674 5.585 5.134 226 1HD ARG 31 1HD ARG 31 -11.579 6.647 6.434 227 2HD ARG 31 2HD ARG 31 -10.508 6.842 7.835 228 HE ARG 31 HE ARG 31 -9.197 8.098 5.553 229 1HH1 ARG 31 2HH1 ARG 31 -12.055 8.635 7.602 230 2HH1 ARG 31 1HH1 ARG 31 -11.970 10.437 7.269 231 1HH2 ARG 31 1HH2 ARG 31 -9.197 10.163 5.245 232 2HH2 ARG 31 2HH2 ARG 31 -10.460 11.243 6.024 233 H GLY 32 H GLY 32 -8.723 2.625 8.745 234 1HA GLY 32 1HA GLY 32 -9.411 1.203 10.508 235 2HA GLY 32 2HA GLY 32 -10.775 0.720 9.524 236 H ASP 33 H ASP 33 -10.809 -1.401 9.052 237 HA ASP 33 HA ASP 33 -8.217 -3.041 8.854 238 1HB ASP 33 2HB ASP 33 -11.020 -3.859 9.870 239 2HB ASP 33 1HB ASP 33 -9.782 -4.997 9.422 240 H ALA 34 H ALA 34 -8.642 -1.696 6.703 241 HA ALA 34 HA ALA 34 -9.578 -3.824 4.713 242 1HB ALA 34 2HB ALA 34 -10.002 -0.775 4.446 243 2HB ALA 34 3HB ALA 34 -10.395 -2.005 3.215 244 3HB ALA 34 1HB ALA 34 -11.266 -1.994 4.761 245 H ASP 35 H ASP 35 -8.126 -4.328 3.344 246 HA ASP 35 HA ASP 35 -5.350 -3.340 3.646 247 1HB ASP 35 1HB ASP 35 -6.451 -5.590 1.853 248 2HB ASP 35 2HB ASP 35 -4.757 -5.166 1.946 249 HA PRO 36 HA PRO 36 -5.066 -0.536 0.058 250 1HB PRO 36 2HB PRO 36 -2.274 -1.680 -0.383 251 2HB PRO 36 1HB PRO 36 -2.795 0.011 -0.300 252 1HG PRO 36 2HG PRO 36 -1.588 -1.161 1.848 253 2HG PRO 36 1HG PRO 36 -2.970 -0.070 2.099 254 1HD PRO 36 1HD PRO 36 -2.984 -3.123 2.194 255 2HD PRO 36 2HD PRO 36 -3.816 -1.924 3.225 256 OH TYR 37 OH TYR 37 -10.640 2.335 -3.682 257 H TYR 37 H TYR 37 -6.024 -0.802 -1.844 258 HA TYR 37 HA TYR 37 -5.694 -3.421 -3.398 259 1HB TYR 37 2HB TYR 37 -7.883 -3.147 -4.299 260 2HB TYR 37 1HB TYR 37 -7.952 -3.107 -2.571 261 HD1 TYR 37 HD1 TYR 37 -8.443 -1.101 -5.662 262 HD2 TYR 37 HD2 TYR 37 -8.628 -1.006 -1.373 263 HE1 TYR 37 HE1 TYR 37 -9.725 0.994 -5.762 264 HE2 TYR 37 HE2 TYR 37 -9.915 1.080 -1.470 265 HH TYR 37 HH TYR 37 -10.758 2.584 -4.602 266 H CYS 38 H CYS 38 -5.230 -3.428 -5.500 267 HA CYS 38 HA CYS 38 -4.204 -0.925 -6.848 268 1HB CYS 38 1HB CYS 38 -2.963 -3.098 -7.089 269 2HB CYS 38 2HB CYS 38 -4.334 -3.780 -8.002 270 H GLU 39 H GLU 39 -5.552 0.314 -7.928 271 HA GLU 39 HA GLU 39 -8.377 -0.474 -8.522 272 1HB GLU 39 1HB GLU 39 -7.677 1.731 -7.499 273 2HB GLU 39 2HB GLU 39 -6.911 2.195 -9.015 274 1HG GLU 39 2HG GLU 39 -9.180 2.076 -10.166 275 2HG GLU 39 1HG GLU 39 -9.921 1.570 -8.647 Start of MODEL 2 Raw file had 275 H/Q atoms Start of MODEL 2 1 1H ALA 1 3H ALA 1 12.137 -9.631 -14.899 2 2H ALA 1 1H ALA 1 13.417 -9.956 -13.906 3 3H ALA 1 2H ALA 1 12.456 -11.187 -14.444 4 HA ALA 1 HA ALA 1 10.557 -10.373 -13.221 5 1HB ALA 1 1HB ALA 1 11.986 -12.055 -12.122 6 2HB ALA 1 2HB ALA 1 13.063 -10.789 -11.478 7 3HB ALA 1 3HB ALA 1 11.377 -10.900 -10.920 8 HA PRO 2 HA PRO 2 11.147 -5.764 -12.737 9 1HB PRO 2 2HB PRO 2 8.310 -6.024 -11.594 10 2HB PRO 2 1HB PRO 2 8.957 -4.822 -12.724 11 1HG PRO 2 2HG PRO 2 7.460 -6.894 -13.655 12 2HG PRO 2 1HG PRO 2 8.912 -6.399 -14.557 13 1HD PRO 2 1HD PRO 2 8.613 -8.785 -12.649 14 2HD PRO 2 2HD PRO 2 9.445 -8.683 -14.230 15 NH1 ARG 3 NH1 ARG 3 13.968 -10.378 -8.344 16 NH2 ARG 3 NH2 ARG 3 15.700 -10.760 -9.766 17 H ARG 3 H ARG 3 12.255 -4.881 -11.098 18 HA ARG 3 HA ARG 3 11.981 -5.898 -8.272 19 1HB ARG 3 2HB ARG 3 14.099 -4.046 -9.508 20 2HB ARG 3 1HB ARG 3 14.125 -4.735 -7.905 21 1HG ARG 3 2HG ARG 3 14.387 -6.256 -10.559 22 2HG ARG 3 1HG ARG 3 15.667 -5.913 -9.406 23 1HD ARG 3 1HD ARG 3 14.549 -7.414 -7.691 24 2HD ARG 3 2HD ARG 3 13.238 -7.740 -8.841 25 HE ARG 3 HE ARG 3 15.886 -8.381 -10.024 26 1HH1 ARG 3 1HH1 ARG 3 13.369 -9.689 -7.877 27 2HH1 ARG 3 2HH1 ARG 3 13.915 -11.399 -8.256 28 1HH2 ARG 3 1HH2 ARG 3 16.421 -10.367 -10.382 29 2HH2 ARG 3 2HH2 ARG 3 15.527 -11.754 -9.579 30 H LEU 4 H LEU 4 10.100 -4.941 -7.631 31 HA LEU 4 HA LEU 4 9.621 -2.016 -8.028 32 1HB LEU 4 1HB LEU 4 7.749 -4.243 -7.080 33 2HB LEU 4 2HB LEU 4 7.306 -2.590 -7.461 34 HG LEU 4 HG LEU 4 8.389 -4.643 -9.472 35 1HD1 LEU 4 2HD2 LEU 4 6.079 -5.097 -8.653 36 2HD1 LEU 4 1HD2 LEU 4 5.568 -3.451 -9.106 37 3HD1 LEU 4 3HD2 LEU 4 6.071 -4.616 -10.364 38 1HD2 LEU 4 2HD1 LEU 4 7.413 -1.762 -10.026 39 2HD2 LEU 4 3HD1 LEU 4 9.077 -2.360 -10.238 40 3HD2 LEU 4 1HD1 LEU 4 7.778 -2.983 -11.266 41 HA PRO 5 HA PRO 5 10.061 -1.032 -3.460 42 1HB PRO 5 1HB PRO 5 8.386 1.333 -4.494 43 2HB PRO 5 2HB PRO 5 9.768 1.354 -3.376 44 1HG PRO 5 1HG PRO 5 10.143 2.084 -5.956 45 2HG PRO 5 2HG PRO 5 11.347 1.014 -5.191 46 1HD PRO 5 1HD PRO 5 9.052 0.217 -7.071 47 2HD PRO 5 2HD PRO 5 10.759 -0.320 -7.085 48 H GLN 6 H GLN 6 8.397 -0.221 -1.794 49 HA GLN 6 HA GLN 6 5.714 -1.609 -2.105 50 1HB GLN 6 1HB GLN 6 7.136 -2.133 -0.109 51 2HB GLN 6 2HB GLN 6 7.050 -0.461 0.415 52 1HG GLN 6 1HG GLN 6 5.500 -1.742 1.725 53 2HG GLN 6 2HG GLN 6 4.547 -0.698 0.689 54 1HE2 GLN 6 2HE2 GLN 6 2.667 -3.621 -0.216 55 2HE2 GLN 6 1HE2 GLN 6 2.726 -1.839 0.217 56 H CYS 7 H CYS 7 3.939 -0.514 -2.144 57 HA CYS 7 HA CYS 7 3.892 2.312 -3.031 58 1HB CYS 7 1HB CYS 7 1.555 0.437 -2.319 59 2HB CYS 7 2HB CYS 7 1.348 2.064 -2.993 60 H GLN 8 H GLN 8 2.965 4.078 -2.096 61 HA GLN 8 HA GLN 8 2.572 4.102 0.956 62 1HB GLN 8 1HB GLN 8 3.762 6.312 -0.839 63 2HB GLN 8 2HB GLN 8 3.333 6.518 0.858 64 1HG GLN 8 1HG GLN 8 4.971 4.765 1.554 65 2HG GLN 8 2HG GLN 8 5.414 4.459 -0.117 66 1HE2 GLN 8 2HE2 GLN 8 7.591 7.337 -0.264 67 2HE2 GLN 8 1HE2 GLN 8 6.776 5.971 -1.180 68 H GLY 9 H GLY 9 1.502 5.771 -2.057 69 1HA GLY 9 1HA GLY 9 -1.285 5.736 -1.664 70 2HA GLY 9 2HA GLY 9 -0.811 7.100 -0.646 71 H ASP 10 H ASP 10 -1.386 6.069 -3.848 72 HA ASP 10 HA ASP 10 -1.122 6.896 -5.967 73 1HB ASP 10 1HB ASP 10 -1.800 9.082 -6.523 74 2HB ASP 10 2HB ASP 10 -2.834 8.405 -5.291 75 H ASP 11 H ASP 11 0.833 6.123 -6.338 76 HA ASP 11 HA ASP 11 3.284 7.472 -5.338 77 1HB ASP 11 1HB ASP 11 2.766 4.799 -6.824 78 2HB ASP 11 2HB ASP 11 4.359 5.320 -6.337 79 H GLN 12 H GLN 12 5.224 7.607 -6.565 80 HA GLN 12 HA GLN 12 4.948 9.058 -9.188 81 1HB GLN 12 1HB GLN 12 7.455 8.371 -7.527 82 2HB GLN 12 2HB GLN 12 7.480 9.243 -9.057 83 1HG GLN 12 1HG GLN 12 6.048 11.068 -8.108 84 2HG GLN 12 2HG GLN 12 5.969 10.242 -6.561 85 1HE2 GLN 12 2HE2 GLN 12 9.262 11.377 -5.582 86 2HE2 GLN 12 1HE2 GLN 12 7.837 10.282 -5.205 87 H GLU 13 H GLU 13 6.531 5.974 -8.145 88 HA GLU 13 HA GLU 13 6.441 5.045 -11.078 89 1HB GLU 13 1HB GLU 13 8.627 4.378 -8.983 90 2HB GLU 13 2HB GLU 13 8.532 3.690 -10.589 91 1HG GLU 13 1HG GLU 13 9.043 6.668 -10.007 92 2HG GLU 13 2HG GLU 13 10.253 5.469 -10.412 93 H LYS 14 H LYS 14 6.733 2.612 -11.162 94 HA LYS 14 HA LYS 14 4.263 1.448 -10.110 95 1HB LYS 14 1HB LYS 14 5.330 0.932 -12.352 96 2HB LYS 14 2HB LYS 14 6.619 0.048 -11.531 97 1HG LYS 14 1HG LYS 14 4.898 -1.587 -10.635 98 2HG LYS 14 2HG LYS 14 3.620 -0.662 -11.419 99 1HD LYS 14 1HD LYS 14 4.619 -1.139 -13.684 100 2HD LYS 14 2HD LYS 14 5.955 -1.988 -12.920 101 1HE LYS 14 2HE LYS 14 4.428 -3.668 -13.739 102 2HE LYS 14 1HE LYS 14 4.362 -3.715 -11.982 103 1HZ LYS 14 3HZ LYS 14 2.355 -2.385 -13.747 104 2HZ LYS 14 2HZ LYS 14 2.154 -3.825 -12.963 105 3HZ LYS 14 1HZ LYS 14 2.277 -2.424 -12.097 106 H CYS 15 H CYS 15 3.888 0.111 -8.430 107 HA CYS 15 HA CYS 15 6.102 -0.896 -6.629 108 1HB CYS 15 1HB CYS 15 5.294 0.464 -4.674 109 2HB CYS 15 2HB CYS 15 5.865 1.506 -5.991 110 H LEU 16 H LEU 16 5.217 -1.891 -4.681 111 HA LEU 16 HA LEU 16 3.129 -3.930 -5.348 112 1HB LEU 16 1HB LEU 16 4.803 -3.429 -2.812 113 2HB LEU 16 2HB LEU 16 3.683 -4.753 -2.938 114 HG LEU 16 HG LEU 16 6.058 -4.413 -4.868 115 1HD1 LEU 16 3HD2 LEU 16 6.887 -4.610 -2.524 116 2HD1 LEU 16 2HD2 LEU 16 5.905 -6.071 -2.265 117 3HD1 LEU 16 1HD2 LEU 16 7.250 -6.087 -3.438 118 1HD2 LEU 16 2HD1 LEU 16 4.260 -6.860 -4.252 119 2HD2 LEU 16 3HD1 LEU 16 4.245 -5.910 -5.757 120 3HD2 LEU 16 1HD1 LEU 16 5.680 -6.861 -5.330 121 H CYS 17 H CYS 17 1.044 -3.534 -5.058 122 HA CYS 17 HA CYS 17 0.033 -1.557 -2.958 123 1HB CYS 17 1HB CYS 17 -0.697 -1.430 -5.462 124 2HB CYS 17 2HB CYS 17 -1.725 -2.843 -5.119 125 H ASN 18 H ASN 18 0.026 -2.665 -1.121 126 HA ASN 18 HA ASN 18 -0.514 -4.165 0.589 127 1HB ASN 18 1HB ASN 18 -2.806 -4.506 -0.384 128 2HB ASN 18 2HB ASN 18 -2.203 -5.827 -1.353 129 1HD2 ASN 18 1HD2 ASN 18 -3.527 -7.738 1.342 130 2HD2 ASN 18 2HD2 ASN 18 -4.074 -6.645 -0.037 131 H LYS 19 H LYS 19 -0.516 -6.616 -1.892 132 HA LYS 19 HA LYS 19 2.484 -6.878 -1.972 133 1HB LYS 19 1HB LYS 19 2.582 -9.274 -1.400 134 2HB LYS 19 2HB LYS 19 2.014 -8.312 -0.058 135 1HG LYS 19 1HG LYS 19 -0.388 -9.038 -0.563 136 2HG LYS 19 2HG LYS 19 0.215 -10.051 -1.873 137 1HD LYS 19 2HD LYS 19 1.613 -11.368 -0.229 138 2HD LYS 19 1HD LYS 19 1.039 -10.337 1.089 139 1HE LYS 19 2HE LYS 19 -1.350 -11.086 0.644 140 2HE LYS 19 1HE LYS 19 -0.781 -12.120 -0.676 141 1HZ LYS 19 2HZ LYS 19 0.563 -13.354 0.950 142 2HZ LYS 19 3HZ LYS 19 0.031 -12.390 2.181 143 3HZ LYS 19 1HZ LYS 19 -1.033 -13.366 1.378 144 H ASP 20 H ASP 20 0.682 -5.982 -3.926 145 HA ASP 20 HA ASP 20 0.979 -8.065 -6.153 146 1HB ASP 20 1HB ASP 20 -1.553 -6.444 -5.386 147 2HB ASP 20 2HB ASP 20 -1.359 -7.315 -6.894 148 H GLU 21 H GLU 21 1.969 -7.181 -7.857 149 HA GLU 21 HA GLU 21 2.875 -4.483 -7.992 150 1HB GLU 21 1HB GLU 21 3.703 -4.985 -10.190 151 2HB GLU 21 2HB GLU 21 4.037 -6.304 -9.087 152 1HG GLU 21 1HG GLU 21 2.174 -7.659 -10.167 153 2HG GLU 21 2HG GLU 21 1.841 -6.324 -11.266 154 H CYS 22 H CYS 22 2.195 -2.658 -8.772 155 HA CYS 22 HA CYS 22 -0.454 -2.430 -10.269 156 1HB CYS 22 1HB CYS 22 -0.863 -2.514 -7.775 157 2HB CYS 22 2HB CYS 22 0.158 -1.067 -7.572 158 HA PRO 23 HA PRO 23 1.960 0.966 -12.167 159 1HB PRO 23 1HB PRO 23 -0.072 2.323 -13.557 160 2HB PRO 23 2HB PRO 23 0.670 0.800 -14.065 161 1HG PRO 23 2HG PRO 23 -1.947 1.185 -12.528 162 2HG PRO 23 1HG PRO 23 -1.655 0.155 -13.950 163 1HD PRO 23 1HD PRO 23 -1.671 -0.868 -11.404 164 2HD PRO 23 2HD PRO 23 -0.530 -1.518 -12.618 165 HA PRO 24 HA PRO 24 1.854 4.278 -9.238 166 1HB PRO 24 2HB PRO 24 2.843 6.515 -10.757 167 2HB PRO 24 1HB PRO 24 3.741 5.270 -9.906 168 1HG PRO 24 2HG PRO 24 3.218 5.526 -12.840 169 2HG PRO 24 1HG PRO 24 4.554 4.729 -12.046 170 1HD PRO 24 2HD PRO 24 2.398 3.349 -13.202 171 2HD PRO 24 1HD PRO 24 3.472 2.674 -11.954 172 H GLY 25 H GLY 25 0.518 5.639 -8.301 173 1HA GLY 25 1HA GLY 25 -1.173 7.485 -8.217 174 2HA GLY 25 2HA GLY 25 -1.637 7.185 -9.860 175 H GLN 26 H GLN 26 -2.173 4.515 -10.003 176 HA GLN 26 HA GLN 26 -4.793 4.322 -8.900 177 1HB GLN 26 2HB GLN 26 -2.937 2.219 -10.208 178 2HB GLN 26 1HB GLN 26 -4.604 1.905 -9.838 179 1HG GLN 26 2HG GLN 26 -4.463 2.417 -12.137 180 2HG GLN 26 1HG GLN 26 -5.438 3.635 -11.348 181 1HE2 GLN 26 2HE2 GLN 26 -1.951 4.769 -13.253 182 2HE2 GLN 26 1HE2 GLN 26 -2.278 3.006 -12.859 183 H CYS 27 H CYS 27 -1.945 3.339 -7.107 184 HA CYS 27 HA CYS 27 -3.294 1.193 -5.552 185 1HB CYS 27 1HB CYS 27 -0.820 1.249 -5.796 186 2HB CYS 27 2HB CYS 27 -0.740 2.734 -4.812 187 NH1 ARG 28 NH1 ARG 28 -5.676 7.817 -6.371 188 NH2 ARG 28 NH2 ARG 28 -6.725 7.236 -8.303 189 H ARG 28 H ARG 28 -5.012 1.731 -4.450 190 HA ARG 28 HA ARG 28 -5.261 4.341 -2.902 191 1HB ARG 28 1HB ARG 28 -7.395 2.249 -3.652 192 2HB ARG 28 2HB ARG 28 -7.698 3.791 -2.874 193 1HG ARG 28 2HG ARG 28 -6.788 3.310 -5.742 194 2HG ARG 28 1HG ARG 28 -8.344 3.901 -5.193 195 1HD ARG 28 1HD ARG 28 -7.278 6.057 -4.393 196 2HD ARG 28 2HD ARG 28 -5.681 5.449 -4.885 197 HE ARG 28 HE ARG 28 -7.605 5.319 -7.124 198 1HH1 ARG 28 1HH1 ARG 28 -5.485 7.591 -5.389 199 2HH1 ARG 28 2HH1 ARG 28 -5.326 8.627 -6.895 200 1HH2 ARG 28 2HH2 ARG 28 -7.333 6.570 -8.794 201 2HH2 ARG 28 1HH2 ARG 28 -6.303 8.086 -8.692 202 H PHE 29 H PHE 29 -5.649 4.392 -0.768 203 HA PHE 29 HA PHE 29 -5.209 1.798 0.841 204 1HB PHE 29 2HB PHE 29 -4.131 4.641 1.285 205 2HB PHE 29 1HB PHE 29 -4.140 3.429 2.533 206 HD1 PHE 29 HD1 PHE 29 -2.853 4.011 -0.987 207 HD2 PHE 29 HD2 PHE 29 -2.383 1.791 2.674 208 HE1 PHE 29 HE1 PHE 29 -0.773 3.029 -1.838 209 HE2 PHE 29 HE2 PHE 29 -0.286 0.839 1.810 210 HZ PHE 29 HZ PHE 29 0.512 1.451 -0.446 211 HA PRO 30 HA PRO 30 -9.286 3.474 2.467 212 1HB PRO 30 1HB PRO 30 -10.633 1.088 2.787 213 2HB PRO 30 2HB PRO 30 -10.438 1.888 1.225 214 1HG PRO 30 1HG PRO 30 -8.756 -0.405 2.355 215 2HG PRO 30 2HG PRO 30 -9.510 -0.310 0.755 216 1HD PRO 30 1HD PRO 30 -6.857 0.335 1.227 217 2HD PRO 30 2HD PRO 30 -7.786 1.176 -0.044 218 NH1 ARG 31 NH1 ARG 31 -13.917 7.811 8.250 219 NH2 ARG 31 NH2 ARG 31 -15.653 6.424 7.767 220 H ARG 31 H ARG 31 -10.081 3.572 4.517 221 HA ARG 31 HA ARG 31 -8.074 3.308 6.581 222 1HB ARG 31 2HB ARG 31 -9.554 4.607 7.986 223 2HB ARG 31 1HB ARG 31 -9.541 5.260 6.369 224 1HG ARG 31 2HG ARG 31 -11.804 4.164 5.921 225 2HG ARG 31 1HG ARG 31 -11.803 3.528 7.569 226 1HD ARG 31 2HD ARG 31 -11.703 5.897 8.483 227 2HD ARG 31 1HD ARG 31 -11.712 6.530 6.825 228 HE ARG 31 HE ARG 31 -14.029 4.773 7.135 229 1HH1 ARG 31 2HH1 ARG 31 -12.901 7.945 8.282 230 2HH1 ARG 31 1HH1 ARG 31 -14.636 8.495 8.511 231 1HH2 ARG 31 1HH2 ARG 31 -15.962 5.503 7.435 232 2HH2 ARG 31 2HH2 ARG 31 -16.251 7.202 8.064 233 H GLY 32 H GLY 32 -8.401 2.640 8.790 234 1HA GLY 32 1HA GLY 32 -9.037 1.193 10.561 235 2HA GLY 32 2HA GLY 32 -10.470 0.781 9.652 236 H ASP 33 H ASP 33 -10.583 -1.289 9.273 237 HA ASP 33 HA ASP 33 -8.084 -3.022 8.785 238 1HB ASP 33 2HB ASP 33 -9.418 -3.628 10.868 239 2HB ASP 33 1HB ASP 33 -10.809 -3.986 9.859 240 H ALA 34 H ALA 34 -8.628 -1.578 6.759 241 HA ALA 34 HA ALA 34 -9.848 -3.541 4.744 242 1HB ALA 34 1HB ALA 34 -11.343 -1.555 4.998 243 2HB ALA 34 2HB ALA 34 -9.994 -0.462 4.588 244 3HB ALA 34 3HB ALA 34 -10.613 -1.619 3.382 245 H ASP 35 H ASP 35 -8.542 -4.124 3.288 246 HA ASP 35 HA ASP 35 -5.660 -3.428 3.422 247 1HB ASP 35 1HB ASP 35 -7.118 -5.477 1.664 248 2HB ASP 35 2HB ASP 35 -5.386 -5.274 1.676 249 HA PRO 36 HA PRO 36 -5.295 -0.625 -0.091 250 1HB PRO 36 2HB PRO 36 -2.653 -1.864 -0.879 251 2HB PRO 36 1HB PRO 36 -3.016 -0.207 -0.389 252 1HG PRO 36 2HG PRO 36 -1.723 -1.964 1.298 253 2HG PRO 36 1HG PRO 36 -2.858 -0.749 1.925 254 1HD PRO 36 1HD PRO 36 -3.427 -3.732 1.486 255 2HD PRO 36 2HD PRO 36 -3.836 -2.717 2.817 256 OH TYR 37 OH TYR 37 -10.770 2.833 -3.494 257 H TYR 37 H TYR 37 -6.229 -0.660 -2.042 258 HA TYR 37 HA TYR 37 -6.178 -3.221 -3.732 259 1HB TYR 37 1HB TYR 37 -8.348 -2.725 -4.577 260 2HB TYR 37 2HB TYR 37 -8.383 -2.813 -2.849 261 HD1 TYR 37 HD1 TYR 37 -8.798 -0.557 -5.768 262 HD2 TYR 37 HD2 TYR 37 -8.895 -0.766 -1.478 263 HE1 TYR 37 HE1 TYR 37 -9.969 1.603 -5.686 264 HE2 TYR 37 HE2 TYR 37 -10.069 1.384 -1.396 265 HH TYR 37 HH TYR 37 -10.891 3.156 -4.389 266 H CYS 38 H CYS 38 -5.582 -3.160 -5.764 267 HA CYS 38 HA CYS 38 -4.442 -0.654 -7.007 268 1HB CYS 38 1HB CYS 38 -3.254 -2.863 -7.210 269 2HB CYS 38 2HB CYS 38 -4.596 -3.492 -8.201 270 H GLU 39 H GLU 39 -5.660 0.634 -8.195 271 HA GLU 39 HA GLU 39 -8.535 -0.047 -8.733 272 1HB GLU 39 2HB GLU 39 -7.740 2.077 -7.587 273 2HB GLU 39 1HB GLU 39 -7.035 2.622 -9.105 274 1HG GLU 39 2HG GLU 39 -9.371 2.561 -10.157 275 2HG GLU 39 1HG GLU 39 -10.033 2.013 -8.617 Start of MODEL 3 Raw file had 275 H/Q atoms Start of MODEL 3 1 1H ALA 1 1H ALA 1 13.242 -8.001 -15.751 2 2H ALA 1 2H ALA 1 14.605 -8.293 -14.863 3 3H ALA 1 3H ALA 1 13.874 -9.526 -15.683 4 HA ALA 1 HA ALA 1 11.914 -9.414 -14.304 5 1HB ALA 1 3HB ALA 1 13.705 -10.989 -13.640 6 2HB ALA 1 1HB ALA 1 14.539 -9.720 -12.708 7 3HB ALA 1 2HB ALA 1 12.938 -10.302 -12.195 8 HA PRO 2 HA PRO 2 11.927 -5.038 -12.707 9 1HB PRO 2 1HB PRO 2 9.210 -4.646 -12.374 10 2HB PRO 2 2HB PRO 2 10.027 -4.669 -13.939 11 1HG PRO 2 2HG PRO 2 8.491 -6.950 -12.602 12 2HG PRO 2 1HG PRO 2 8.360 -6.383 -14.283 13 1HD PRO 2 1HD PRO 2 9.909 -8.574 -13.566 14 2HD PRO 2 2HD PRO 2 10.383 -7.506 -14.923 15 NH1 ARG 3 NH1 ARG 3 17.890 -5.718 -4.959 16 NH2 ARG 3 NH2 ARG 3 16.738 -5.932 -3.011 17 H ARG 3 H ARG 3 12.726 -4.752 -10.755 18 HA ARG 3 HA ARG 3 11.645 -6.139 -8.286 19 1HB ARG 3 1HB ARG 3 14.107 -6.113 -8.793 20 2HB ARG 3 2HB ARG 3 14.135 -4.360 -8.631 21 1HG ARG 3 2HG ARG 3 13.377 -4.595 -6.218 22 2HG ARG 3 1HG ARG 3 13.324 -6.351 -6.413 23 1HD ARG 3 2HD ARG 3 15.813 -6.367 -6.932 24 2HD ARG 3 1HD ARG 3 15.861 -4.605 -6.734 25 HE ARG 3 HE ARG 3 14.719 -5.756 -4.300 26 1HH1 ARG 3 1HH1 ARG 3 17.853 -5.599 -5.977 27 2HH1 ARG 3 2HH1 ARG 3 18.733 -5.797 -4.380 28 1HH2 ARG 3 2HH2 ARG 3 15.827 -5.976 -2.541 29 2HH2 ARG 3 1HH2 ARG 3 17.662 -5.995 -2.568 30 H LEU 4 H LEU 4 9.737 -5.114 -7.892 31 HA LEU 4 HA LEU 4 9.380 -2.191 -8.148 32 1HB LEU 4 1HB LEU 4 7.413 -4.351 -7.230 33 2HB LEU 4 2HB LEU 4 7.030 -2.678 -7.585 34 HG LEU 4 HG LEU 4 8.036 -4.743 -9.627 35 1HD1 LEU 4 2HD1 LEU 4 5.687 -5.092 -8.839 36 2HD1 LEU 4 3HD1 LEU 4 5.273 -3.408 -9.246 37 3HD1 LEU 4 1HD1 LEU 4 5.715 -4.560 -10.535 38 1HD2 LEU 4 2HD2 LEU 4 7.204 -1.811 -10.146 39 2HD2 LEU 4 3HD2 LEU 4 8.839 -2.485 -10.351 40 3HD2 LEU 4 1HD2 LEU 4 7.520 -3.033 -11.397 41 HA PRO 5 HA PRO 5 9.926 -1.221 -3.594 42 1HB PRO 5 1HB PRO 5 8.322 1.211 -4.585 43 2HB PRO 5 2HB PRO 5 9.726 1.177 -3.495 44 1HG PRO 5 2HG PRO 5 10.078 1.891 -6.081 45 2HG PRO 5 1HG PRO 5 11.251 0.771 -5.341 46 1HD PRO 5 1HD PRO 5 8.893 0.077 -7.181 47 2HD PRO 5 2HD PRO 5 10.572 -0.539 -7.216 48 H GLN 6 H GLN 6 8.339 -0.314 -1.880 49 HA GLN 6 HA GLN 6 5.609 -1.631 -2.107 50 1HB GLN 6 1HB GLN 6 7.158 -2.120 -0.098 51 2HB GLN 6 2HB GLN 6 6.937 -0.450 0.393 52 1HG GLN 6 2HG GLN 6 5.456 -1.842 1.688 53 2HG GLN 6 1HG GLN 6 4.473 -0.825 0.648 54 1HE2 GLN 6 2HE2 GLN 6 2.710 -3.820 -0.243 55 2HE2 GLN 6 1HE2 GLN 6 2.687 -2.072 0.314 56 H CYS 7 H CYS 7 3.870 -0.452 -2.215 57 HA CYS 7 HA CYS 7 3.927 2.366 -3.046 58 1HB CYS 7 1HB CYS 7 1.527 0.586 -2.296 59 2HB CYS 7 2HB CYS 7 1.378 2.218 -2.976 60 H GLN 8 H GLN 8 3.259 4.189 -2.054 61 HA GLN 8 HA GLN 8 2.867 4.171 0.993 62 1HB GLN 8 1HB GLN 8 4.066 6.441 -0.703 63 2HB GLN 8 2HB GLN 8 3.838 6.437 1.039 64 1HG GLN 8 1HG GLN 8 5.770 4.642 -0.541 65 2HG GLN 8 2HG GLN 8 6.198 6.042 0.408 66 1HE2 GLN 8 2HE2 GLN 8 6.134 4.192 3.533 67 2HE2 GLN 8 1HE2 GLN 8 6.097 5.857 2.759 68 H GLY 9 H GLY 9 1.913 6.194 -1.868 69 1HA GLY 9 1HA GLY 9 -0.916 6.062 -1.415 70 2HA GLY 9 2HA GLY 9 -0.401 7.423 -0.440 71 H ASP 10 H ASP 10 -1.063 6.332 -3.520 72 HA ASP 10 HA ASP 10 -1.092 7.203 -5.699 73 1HB ASP 10 1HB ASP 10 -2.462 8.999 -4.498 74 2HB ASP 10 2HB ASP 10 -1.024 10.013 -4.451 75 H ASP 11 H ASP 11 0.866 6.253 -6.144 76 HA ASP 11 HA ASP 11 3.409 7.482 -5.323 77 1HB ASP 11 1HB ASP 11 2.673 4.844 -6.771 78 2HB ASP 11 2HB ASP 11 4.325 5.282 -6.404 79 H GLN 12 H GLN 12 5.273 7.658 -6.550 80 HA GLN 12 HA GLN 12 4.991 8.948 -9.270 81 1HB GLN 12 2HB GLN 12 7.464 8.508 -7.492 82 2HB GLN 12 1HB GLN 12 7.516 9.275 -9.080 83 1HG GLN 12 1HG GLN 12 5.952 11.092 -8.292 84 2HG GLN 12 2HG GLN 12 5.889 10.358 -6.698 85 1HE2 GLN 12 2HE2 GLN 12 9.156 12.636 -7.613 86 2HE2 GLN 12 1HE2 GLN 12 7.837 12.292 -8.843 87 H GLU 13 H GLU 13 6.488 5.948 -7.951 88 HA GLU 13 HA GLU 13 6.929 4.948 -10.830 89 1HB GLU 13 1HB GLU 13 8.342 4.061 -8.219 90 2HB GLU 13 2HB GLU 13 8.519 3.281 -9.764 91 1HG GLU 13 2HG GLU 13 10.442 4.568 -9.611 92 2HG GLU 13 1HG GLU 13 9.447 5.382 -10.802 93 H LYS 14 H LYS 14 6.840 2.537 -10.919 94 HA LYS 14 HA LYS 14 4.124 1.540 -10.138 95 1HB LYS 14 1HB LYS 14 5.207 1.046 -12.394 96 2HB LYS 14 2HB LYS 14 6.410 0.047 -11.576 97 1HG LYS 14 2HG LYS 14 4.500 -1.435 -10.711 98 2HG LYS 14 1HG LYS 14 3.363 -0.422 -11.601 99 1HD LYS 14 1HD LYS 14 4.491 -1.026 -13.769 100 2HD LYS 14 2HD LYS 14 5.654 -2.029 -12.890 101 1HE LYS 14 1HE LYS 14 3.754 -3.482 -12.026 102 2HE LYS 14 2HE LYS 14 2.585 -2.483 -12.900 103 1HZ LYS 14 3HZ LYS 14 3.703 -3.117 -14.982 104 2HZ LYS 14 1HZ LYS 14 4.780 -4.061 -14.158 105 3HZ LYS 14 2HZ LYS 14 3.174 -4.450 -14.161 106 H CYS 15 H CYS 15 3.709 0.186 -8.433 107 HA CYS 15 HA CYS 15 5.933 -0.927 -6.705 108 1HB CYS 15 1HB CYS 15 5.224 0.461 -4.719 109 2HB CYS 15 2HB CYS 15 5.810 1.481 -6.048 110 H LEU 16 H LEU 16 5.094 -1.901 -4.751 111 HA LEU 16 HA LEU 16 2.914 -3.856 -5.353 112 1HB LEU 16 1HB LEU 16 4.713 -3.455 -2.884 113 2HB LEU 16 2HB LEU 16 3.555 -4.750 -2.993 114 HG LEU 16 HG LEU 16 5.854 -4.418 -5.013 115 1HD1 LEU 16 3HD2 LEU 16 6.783 -4.684 -2.719 116 2HD1 LEU 16 2HD2 LEU 16 5.785 -6.132 -2.444 117 3HD1 LEU 16 1HD2 LEU 16 7.073 -6.147 -3.679 118 1HD2 LEU 16 3HD1 LEU 16 4.028 -6.839 -4.375 119 2HD2 LEU 16 2HD1 LEU 16 3.969 -5.851 -5.855 120 3HD2 LEU 16 1HD1 LEU 16 5.399 -6.845 -5.515 121 H CYS 17 H CYS 17 0.868 -3.436 -4.927 122 HA CYS 17 HA CYS 17 -0.006 -1.466 -2.765 123 1HB CYS 17 1HB CYS 17 -0.834 -1.435 -5.283 124 2HB CYS 17 2HB CYS 17 -1.911 -2.761 -4.788 125 H ASN 18 H ASN 18 0.349 -2.701 -0.980 126 HA ASN 18 HA ASN 18 0.084 -4.255 0.719 127 1HB ASN 18 1HB ASN 18 -2.392 -4.254 0.327 128 2HB ASN 18 2HB ASN 18 -2.224 -5.571 -0.817 129 1HD2 ASN 18 1HD2 ASN 18 -2.596 -7.891 1.858 130 2HD2 ASN 18 2HD2 ASN 18 -3.064 -7.317 0.179 131 H LYS 19 H LYS 19 -0.674 -6.465 -1.910 132 HA LYS 19 HA LYS 19 2.219 -6.960 -2.477 133 1HB LYS 19 1HB LYS 19 2.260 -9.384 -2.198 134 2HB LYS 19 2HB LYS 19 1.977 -8.574 -0.675 135 1HG LYS 19 1HG LYS 19 -0.529 -9.111 -0.919 136 2HG LYS 19 2HG LYS 19 -0.160 -10.075 -2.333 137 1HD LYS 19 2HD LYS 19 0.969 -10.599 0.507 138 2HD LYS 19 1HD LYS 19 -0.465 -11.335 -0.167 139 1HE LYS 19 1HE LYS 19 1.143 -13.015 -0.449 140 2HE LYS 19 2HE LYS 19 0.980 -12.344 -2.068 141 1HZ LYS 19 1HZ LYS 19 3.159 -11.693 -0.130 142 2HZ LYS 19 3HZ LYS 19 3.297 -12.681 -1.448 143 3HZ LYS 19 2HZ LYS 19 3.034 -11.063 -1.652 144 H ASP 20 H ASP 20 0.385 -5.689 -4.009 145 HA ASP 20 HA ASP 20 -0.026 -7.558 -6.415 146 1HB ASP 20 1HB ASP 20 -1.838 -5.252 -5.421 147 2HB ASP 20 2HB ASP 20 -2.061 -6.154 -6.905 148 H GLU 21 H GLU 21 1.258 -6.930 -8.060 149 HA GLU 21 HA GLU 21 2.681 -4.419 -8.217 150 1HB GLU 21 1HB GLU 21 3.416 -5.125 -10.421 151 2HB GLU 21 2HB GLU 21 3.547 -6.411 -9.237 152 1HG GLU 21 1HG GLU 21 1.493 -7.530 -10.239 153 2HG GLU 21 2HG GLU 21 1.378 -6.241 -11.434 154 H CYS 22 H CYS 22 1.998 -2.511 -8.665 155 HA CYS 22 HA CYS 22 -0.645 -2.064 -10.136 156 1HB CYS 22 1HB CYS 22 -0.760 -2.208 -7.578 157 2HB CYS 22 2HB CYS 22 0.128 -0.665 -7.517 158 HA PRO 23 HA PRO 23 1.707 1.257 -12.227 159 1HB PRO 23 1HB PRO 23 -1.013 2.595 -12.639 160 2HB PRO 23 2HB PRO 23 0.238 2.217 -13.836 161 1HG PRO 23 2HG PRO 23 -1.992 0.670 -13.677 162 2HG PRO 23 1HG PRO 23 -0.406 -0.100 -13.926 163 1HD PRO 23 1HD PRO 23 -1.957 0.158 -11.282 164 2HD PRO 23 2HD PRO 23 -1.172 -1.251 -11.980 165 HA PRO 24 HA PRO 24 2.104 4.760 -9.287 166 1HB PRO 24 2HB PRO 24 2.919 6.873 -10.958 167 2HB PRO 24 1HB PRO 24 3.924 5.530 -10.410 168 1HG PRO 24 2HG PRO 24 2.475 5.791 -13.080 169 2HG PRO 24 1HG PRO 24 4.166 5.310 -12.787 170 1HD PRO 24 2HD PRO 24 2.211 3.431 -13.221 171 2HD PRO 24 1HD PRO 24 3.517 3.106 -12.052 172 H GLY 25 H GLY 25 0.498 5.756 -8.320 173 1HA GLY 25 1HA GLY 25 -1.341 7.463 -8.169 174 2HA GLY 25 2HA GLY 25 -1.726 7.243 -9.858 175 H GLN 26 H GLN 26 -1.913 4.535 -10.122 176 HA GLN 26 HA GLN 26 -4.604 3.976 -9.269 177 1HB GLN 26 1HB GLN 26 -2.383 2.183 -10.417 178 2HB GLN 26 2HB GLN 26 -3.971 1.543 -10.214 179 1HG GLN 26 2HG GLN 26 -3.212 3.922 -12.021 180 2HG GLN 26 1HG GLN 26 -3.510 2.281 -12.534 181 1HE2 GLN 26 2HE2 GLN 26 -7.072 2.776 -12.662 182 2HE2 GLN 26 1HE2 GLN 26 -5.649 1.641 -12.895 183 H CYS 27 H CYS 27 -1.818 3.262 -7.261 184 HA CYS 27 HA CYS 27 -3.128 1.044 -5.765 185 1HB CYS 27 1HB CYS 27 -0.688 1.217 -5.805 186 2HB CYS 27 2HB CYS 27 -0.727 2.796 -4.972 187 NH1 ARG 28 NH1 ARG 28 -6.095 7.115 -6.980 188 NH2 ARG 28 NH2 ARG 28 -6.846 6.241 -8.938 189 H ARG 28 H ARG 28 -4.818 1.332 -4.546 190 HA ARG 28 HA ARG 28 -5.484 4.009 -3.251 191 1HB ARG 28 1HB ARG 28 -7.310 1.607 -3.889 192 2HB ARG 28 2HB ARG 28 -7.825 3.167 -3.279 193 1HG ARG 28 2HG ARG 28 -6.704 2.553 -6.045 194 2HG ARG 28 1HG ARG 28 -8.353 2.985 -5.638 195 1HD ARG 28 2HD ARG 28 -7.639 5.320 -5.004 196 2HD ARG 28 1HD ARG 28 -5.939 4.895 -5.293 197 HE ARG 28 HE ARG 28 -7.580 4.313 -7.671 198 1HH1 ARG 28 1HH1 ARG 28 -5.982 6.998 -5.967 199 2HH1 ARG 28 2HH1 ARG 28 -5.802 7.922 -7.542 200 1HH2 ARG 28 2HH2 ARG 28 -7.307 5.461 -9.421 201 2HH2 ARG 28 1HH2 ARG 28 -6.500 7.108 -9.362 202 H PHE 29 H PHE 29 -6.013 4.182 -1.161 203 HA PHE 29 HA PHE 29 -5.251 1.850 0.709 204 1HB PHE 29 1HB PHE 29 -4.568 4.847 0.871 205 2HB PHE 29 2HB PHE 29 -4.407 3.760 2.220 206 HD1 PHE 29 HD1 PHE 29 -3.129 4.359 -1.281 207 HD2 PHE 29 HD2 PHE 29 -2.523 2.247 2.422 208 HE1 PHE 29 HE1 PHE 29 -0.954 3.552 -2.085 209 HE2 PHE 29 HE2 PHE 29 -0.349 1.449 1.596 210 HZ PHE 29 HZ PHE 29 0.419 2.069 -0.661 211 HA PRO 30 HA PRO 30 -9.487 3.194 2.213 212 1HB PRO 30 1HB PRO 30 -10.616 0.724 2.663 213 2HB PRO 30 2HB PRO 30 -10.463 1.442 1.057 214 1HG PRO 30 1HG PRO 30 -8.660 -0.660 2.327 215 2HG PRO 30 2HG PRO 30 -9.332 -0.664 0.712 216 1HD PRO 30 1HD PRO 30 -6.740 0.210 1.359 217 2HD PRO 30 2HD PRO 30 -7.620 0.818 -0.077 218 NH1 ARG 31 NH1 ARG 31 -12.491 9.020 7.022 219 NH2 ARG 31 NH2 ARG 31 -13.945 7.937 5.650 220 H ARG 31 H ARG 31 -10.315 3.356 4.234 221 HA ARG 31 HA ARG 31 -8.326 3.338 6.371 222 1HB ARG 31 1HB ARG 31 -11.287 4.226 6.334 223 2HB ARG 31 2HB ARG 31 -10.210 4.511 7.685 224 1HG ARG 31 2HG ARG 31 -8.649 5.837 6.237 225 2HG ARG 31 1HG ARG 31 -9.731 5.654 4.867 226 1HD ARG 31 1HD ARG 31 -10.489 7.011 7.546 227 2HD ARG 31 2HD ARG 31 -9.919 7.863 6.109 228 HE ARG 31 HE ARG 31 -12.216 6.319 5.258 229 1HH1 ARG 31 2HH1 ARG 31 -11.555 9.049 7.441 230 2HH1 ARG 31 1HH1 ARG 31 -13.251 9.694 7.168 231 1HH2 ARG 31 2HH2 ARG 31 -14.120 7.144 5.022 232 2HH2 ARG 31 1HH2 ARG 31 -14.603 8.687 5.891 233 H GLY 32 H GLY 32 -8.939 2.904 8.660 234 1HA GLY 32 1HA GLY 32 -9.729 1.592 10.467 235 2HA GLY 32 2HA GLY 32 -10.961 0.937 9.411 236 H ASP 33 H ASP 33 -10.772 -1.152 8.954 237 HA ASP 33 HA ASP 33 -8.048 -2.554 8.945 238 1HB ASP 33 2HB ASP 33 -9.362 -3.155 11.048 239 2HB ASP 33 1HB ASP 33 -10.632 -3.835 10.045 240 H ALA 34 H ALA 34 -8.535 -1.536 6.754 241 HA ALA 34 HA ALA 34 -9.495 -3.821 4.958 242 1HB ALA 34 2HB ALA 34 -10.004 -0.816 4.454 243 2HB ALA 34 3HB ALA 34 -10.387 -2.151 3.337 244 3HB ALA 34 1HB ALA 34 -11.228 -2.037 4.896 245 H ASP 35 H ASP 35 -8.025 -4.430 3.664 246 HA ASP 35 HA ASP 35 -5.297 -3.350 3.784 247 1HB ASP 35 1HB ASP 35 -6.390 -5.700 2.121 248 2HB ASP 35 2HB ASP 35 -4.700 -5.248 2.164 249 HA PRO 36 HA PRO 36 -5.165 -0.721 0.058 250 1HB PRO 36 1HB PRO 36 -2.344 -1.801 -0.378 251 2HB PRO 36 2HB PRO 36 -2.913 -0.123 -0.365 252 1HG PRO 36 1HG PRO 36 -1.632 -1.154 1.811 253 2HG PRO 36 2HG PRO 36 -3.046 -0.100 2.041 254 1HD PRO 36 1HD PRO 36 -2.956 -3.147 2.254 255 2HD PRO 36 2HD PRO 36 -3.797 -1.937 3.266 256 OH TYR 37 OH TYR 37 -10.829 1.764 -3.237 257 H TYR 37 H TYR 37 -5.976 -1.004 -1.899 258 HA TYR 37 HA TYR 37 -5.531 -3.632 -3.428 259 1HB TYR 37 1HB TYR 37 -7.775 -3.505 -4.312 260 2HB TYR 37 2HB TYR 37 -7.794 -3.583 -2.580 261 HD1 TYR 37 HD1 TYR 37 -8.457 -1.359 -5.511 262 HD2 TYR 37 HD2 TYR 37 -8.689 -1.694 -1.236 263 HE1 TYR 37 HE1 TYR 37 -9.833 0.673 -5.425 264 HE2 TYR 37 HE2 TYR 37 -10.078 0.322 -1.146 265 HH TYR 37 HH TYR 37 -11.059 1.948 -2.323 266 H CYS 38 H CYS 38 -5.153 -3.553 -5.557 267 HA CYS 38 HA CYS 38 -4.301 -0.943 -6.808 268 1HB CYS 38 1HB CYS 38 -2.947 -3.036 -7.151 269 2HB CYS 38 2HB CYS 38 -4.287 -3.745 -8.092 270 H GLU 39 H GLU 39 -5.519 0.193 -8.152 271 HA GLU 39 HA GLU 39 -8.321 -0.617 -8.897 272 1HB GLU 39 2HB GLU 39 -7.695 1.720 -8.122 273 2HB GLU 39 1HB GLU 39 -6.759 1.954 -9.593 274 1HG GLU 39 2HG GLU 39 -8.899 1.625 -10.959 275 2HG GLU 39 1HG GLU 39 -9.802 1.375 -9.466 Start of MODEL 4 Raw file had 275 H/Q atoms Start of MODEL 4 1 1H ALA 1 1H ALA 1 11.596 -9.793 -14.718 2 2H ALA 1 2H ALA 1 12.968 -10.078 -13.844 3 3H ALA 1 3H ALA 1 12.021 -11.341 -14.330 4 HA ALA 1 HA ALA 1 10.200 -10.651 -12.927 5 1HB ALA 1 3HB ALA 1 11.796 -12.270 -11.998 6 2HB ALA 1 2HB ALA 1 12.861 -10.961 -11.414 7 3HB ALA 1 1HB ALA 1 11.231 -11.170 -10.724 8 HA PRO 2 HA PRO 2 10.705 -6.039 -12.429 9 1HB PRO 2 1HB PRO 2 7.870 -6.282 -11.305 10 2HB PRO 2 2HB PRO 2 8.520 -5.124 -12.481 11 1HG PRO 2 2HG PRO 2 7.021 -7.223 -13.342 12 2HG PRO 2 1HG PRO 2 8.478 -6.765 -14.256 13 1HD PRO 2 1HD PRO 2 8.179 -9.054 -12.228 14 2HD PRO 2 2HD PRO 2 8.978 -9.065 -13.827 15 NH1 ARG 3 NH1 ARG 3 16.455 -9.039 -7.628 16 NH2 ARG 3 NH2 ARG 3 16.157 -10.686 -9.165 17 H ARG 3 H ARG 3 11.871 -5.256 -10.789 18 HA ARG 3 HA ARG 3 11.523 -6.247 -7.958 19 1HB ARG 3 2HB ARG 3 13.755 -4.547 -9.217 20 2HB ARG 3 1HB ARG 3 13.737 -5.185 -7.594 21 1HG ARG 3 1HG ARG 3 13.887 -6.821 -10.190 22 2HG ARG 3 2HG ARG 3 15.204 -6.490 -9.079 23 1HD ARG 3 2HD ARG 3 14.037 -7.851 -7.264 24 2HD ARG 3 1HD ARG 3 12.709 -8.167 -8.370 25 HE ARG 3 HE ARG 3 14.022 -9.714 -9.654 26 1HH1 ARG 3 1HH1 ARG 3 16.072 -8.204 -7.170 27 2HH1 ARG 3 2HH1 ARG 3 17.362 -9.480 -7.444 28 1HH2 ARG 3 2HH2 ARG 3 15.552 -11.108 -9.879 29 2HH2 ARG 3 1HH2 ARG 3 17.085 -11.012 -8.875 30 H LEU 4 H LEU 4 9.697 -5.172 -7.343 31 HA LEU 4 HA LEU 4 9.400 -2.229 -7.761 32 1HB LEU 4 1HB LEU 4 7.390 -4.322 -6.784 33 2HB LEU 4 2HB LEU 4 7.055 -2.653 -7.202 34 HG LEU 4 HG LEU 4 7.998 -4.826 -9.156 35 1HD1 LEU 4 2HD1 LEU 4 5.645 -5.076 -8.345 36 2HD1 LEU 4 1HD1 LEU 4 5.271 -3.411 -8.856 37 3HD1 LEU 4 3HD1 LEU 4 5.702 -4.650 -10.069 38 1HD2 LEU 4 3HD2 LEU 4 7.262 -1.895 -9.799 39 2HD2 LEU 4 2HD2 LEU 4 8.870 -2.636 -9.980 40 3HD2 LEU 4 1HD2 LEU 4 7.529 -3.179 -11.000 41 HA PRO 5 HA PRO 5 9.869 -1.227 -3.188 42 1HB PRO 5 2HB PRO 5 8.349 1.223 -4.257 43 2HB PRO 5 1HB PRO 5 9.722 1.174 -3.134 44 1HG PRO 5 2HG PRO 5 10.141 1.859 -5.723 45 2HG PRO 5 1HG PRO 5 11.286 0.736 -4.943 46 1HD PRO 5 1HD PRO 5 8.955 0.038 -6.823 47 2HD PRO 5 2HD PRO 5 10.634 -0.585 -6.829 48 H GLN 6 H GLN 6 8.226 -0.391 -1.523 49 HA GLN 6 HA GLN 6 5.483 -1.619 -1.921 50 1HB GLN 6 1HB GLN 6 6.887 -2.125 0.154 51 2HB GLN 6 2HB GLN 6 6.692 -0.458 0.657 52 1HG GLN 6 1HG GLN 6 5.099 -1.777 1.866 53 2HG GLN 6 2HG GLN 6 4.167 -0.828 0.721 54 1HE2 GLN 6 2HE2 GLN 6 2.533 -3.937 -0.065 55 2HE2 GLN 6 1HE2 GLN 6 2.422 -2.179 0.449 56 H CYS 7 H CYS 7 3.728 -0.445 -1.878 57 HA CYS 7 HA CYS 7 3.826 2.232 -3.051 58 1HB CYS 7 1HB CYS 7 1.414 0.618 -2.032 59 2HB CYS 7 2HB CYS 7 1.260 2.166 -2.884 60 H GLN 8 H GLN 8 2.905 4.165 -2.408 61 HA GLN 8 HA GLN 8 2.884 4.750 0.594 62 1HB GLN 8 1HB GLN 8 3.584 7.001 0.159 63 2HB GLN 8 2HB GLN 8 4.672 5.882 -0.640 64 1HG GLN 8 2HG GLN 8 3.354 6.393 -2.854 65 2HG GLN 8 1HG GLN 8 2.549 7.673 -1.976 66 1HE2 GLN 8 2HE2 GLN 8 6.172 8.517 -3.490 67 2HE2 GLN 8 1HE2 GLN 8 5.212 7.003 -3.889 68 H GLY 9 H GLY 9 1.076 5.621 -2.383 69 1HA GLY 9 1HA GLY 9 -1.586 5.599 -1.795 70 2HA GLY 9 2HA GLY 9 -1.132 6.893 -0.681 71 H ASP 10 H ASP 10 -1.430 5.967 -4.009 72 HA ASP 10 HA ASP 10 -1.403 7.060 -6.049 73 1HB ASP 10 1HB ASP 10 -2.902 8.791 -4.930 74 2HB ASP 10 2HB ASP 10 -1.480 9.791 -4.642 75 H ASP 11 H ASP 11 0.523 6.249 -6.578 76 HA ASP 11 HA ASP 11 3.039 7.244 -5.346 77 1HB ASP 11 1HB ASP 11 2.283 4.818 -7.116 78 2HB ASP 11 2HB ASP 11 3.946 5.171 -6.728 79 H GLN 12 H GLN 12 4.948 7.586 -6.362 80 HA GLN 12 HA GLN 12 4.991 9.006 -9.029 81 1HB GLN 12 1HB GLN 12 7.263 8.362 -7.040 82 2HB GLN 12 2HB GLN 12 7.490 9.191 -8.577 83 1HG GLN 12 1HG GLN 12 5.953 11.053 -7.858 84 2HG GLN 12 2HG GLN 12 5.694 10.257 -6.314 85 1HE2 GLN 12 2HE2 GLN 12 9.152 12.385 -6.804 86 2HE2 GLN 12 1HE2 GLN 12 7.953 12.152 -8.175 87 H GLU 13 H GLU 13 6.269 5.905 -7.691 88 HA GLU 13 HA GLU 13 6.868 4.974 -10.566 89 1HB GLU 13 2HB GLU 13 8.277 4.096 -7.972 90 2HB GLU 13 1HB GLU 13 8.627 3.461 -9.565 91 1HG GLU 13 1HG GLU 13 9.147 6.363 -8.667 92 2HG GLU 13 2HG GLU 13 10.336 5.084 -8.802 93 H LYS 14 H LYS 14 6.927 2.559 -10.695 94 HA LYS 14 HA LYS 14 4.253 1.437 -9.993 95 1HB LYS 14 1HB LYS 14 5.418 0.988 -12.187 96 2HB LYS 14 2HB LYS 14 6.666 0.068 -11.341 97 1HG LYS 14 2HG LYS 14 4.928 -1.594 -10.580 98 2HG LYS 14 1HG LYS 14 3.661 -0.638 -11.338 99 1HD LYS 14 2HD LYS 14 4.703 -0.991 -13.598 100 2HD LYS 14 1HD LYS 14 6.016 -1.920 -12.861 101 1HE LYS 14 2HE LYS 14 4.366 -3.639 -12.029 102 2HE LYS 14 1HE LYS 14 3.021 -2.710 -12.710 103 1HZ LYS 14 2HZ LYS 14 5.260 -3.894 -14.283 104 2HZ LYS 14 1HZ LYS 14 3.720 -4.485 -14.192 105 3HZ LYS 14 3HZ LYS 14 4.005 -3.031 -14.922 106 H CYS 15 H CYS 15 3.790 0.095 -8.320 107 HA CYS 15 HA CYS 15 5.959 -0.872 -6.421 108 1HB CYS 15 1HB CYS 15 5.033 0.488 -4.543 109 2HB CYS 15 2HB CYS 15 5.538 1.553 -5.869 110 H LEU 16 H LEU 16 5.016 -1.865 -4.501 111 HA LEU 16 HA LEU 16 2.966 -3.946 -5.228 112 1HB LEU 16 1HB LEU 16 4.645 -3.491 -2.688 113 2HB LEU 16 2HB LEU 16 3.513 -4.806 -2.836 114 HG LEU 16 HG LEU 16 5.886 -4.448 -4.764 115 1HD1 LEU 16 1HD1 LEU 16 6.728 -4.690 -2.433 116 2HD1 LEU 16 3HD1 LEU 16 5.736 -6.147 -2.189 117 3HD1 LEU 16 2HD1 LEU 16 7.073 -6.156 -3.370 118 1HD2 LEU 16 3HD2 LEU 16 4.072 -6.894 -4.184 119 2HD2 LEU 16 1HD2 LEU 16 4.062 -5.920 -5.673 120 3HD2 LEU 16 2HD2 LEU 16 5.491 -6.888 -5.265 121 H CYS 17 H CYS 17 0.917 -3.416 -5.026 122 HA CYS 17 HA CYS 17 -0.126 -1.581 -2.817 123 1HB CYS 17 1HB CYS 17 -0.765 -1.358 -5.393 124 2HB CYS 17 2HB CYS 17 -1.891 -2.693 -5.058 125 H ASN 18 H ASN 18 -0.384 -2.747 -1.035 126 HA ASN 18 HA ASN 18 -0.873 -4.397 0.531 127 1HB ASN 18 1HB ASN 18 -3.154 -4.643 -0.259 128 2HB ASN 18 2HB ASN 18 -2.667 -5.634 -1.609 129 1HD2 ASN 18 1HD2 ASN 18 -2.447 -7.680 1.926 130 2HD2 ASN 18 2HD2 ASN 18 -1.684 -6.021 1.685 131 H LYS 19 H LYS 19 -0.807 -6.618 -2.104 132 HA LYS 19 HA LYS 19 2.131 -7.043 -2.109 133 1HB LYS 19 2HB LYS 19 1.982 -9.584 -1.594 134 2HB LYS 19 1HB LYS 19 2.046 -8.459 -0.267 135 1HG LYS 19 2HG LYS 19 -0.226 -8.750 0.364 136 2HG LYS 19 1HG LYS 19 -0.709 -9.455 -1.157 137 1HD LYS 19 2HD LYS 19 0.728 -11.502 -0.632 138 2HD LYS 19 1HD LYS 19 1.174 -10.796 0.915 139 1HE LYS 19 1HE LYS 19 -1.727 -11.489 0.056 140 2HE LYS 19 2HE LYS 19 -0.686 -12.539 1.014 141 1HZ LYS 19 3HZ LYS 19 -0.616 -10.828 2.750 142 2HZ LYS 19 1HZ LYS 19 -1.600 -9.837 1.866 143 3HZ LYS 19 2HZ LYS 19 -2.171 -11.282 2.426 144 H ASP 20 H ASP 20 0.697 -6.085 -4.052 145 HA ASP 20 HA ASP 20 1.032 -8.124 -6.251 146 1HB ASP 20 1HB ASP 20 -1.414 -8.262 -5.381 147 2HB ASP 20 2HB ASP 20 -1.585 -6.624 -5.999 148 H GLU 21 H GLU 21 1.606 -7.179 -8.139 149 HA GLU 21 HA GLU 21 2.764 -4.508 -8.097 150 1HB GLU 21 1HB GLU 21 3.411 -4.921 -10.409 151 2HB GLU 21 2HB GLU 21 3.768 -6.292 -9.373 152 1HG GLU 21 1HG GLU 21 1.792 -7.542 -10.340 153 2HG GLU 21 2HG GLU 21 1.424 -6.168 -11.381 154 H CYS 22 H CYS 22 2.145 -2.615 -8.798 155 HA CYS 22 HA CYS 22 -0.534 -2.193 -10.197 156 1HB CYS 22 1HB CYS 22 -0.896 -2.291 -7.704 157 2HB CYS 22 2HB CYS 22 0.168 -0.877 -7.512 158 HA PRO 23 HA PRO 23 2.220 0.995 -12.171 159 1HB PRO 23 1HB PRO 23 -0.526 1.998 -13.123 160 2HB PRO 23 2HB PRO 23 0.977 1.835 -14.054 161 1HG PRO 23 2HG PRO 23 -0.923 -0.064 -14.316 162 2HG PRO 23 1HG PRO 23 0.775 -0.575 -14.149 163 1HD PRO 23 1HD PRO 23 -1.398 -0.543 -11.978 164 2HD PRO 23 2HD PRO 23 -0.174 -1.800 -12.352 165 HA PRO 24 HA PRO 24 2.081 4.527 -9.396 166 1HB PRO 24 2HB PRO 24 3.012 6.686 -10.952 167 2HB PRO 24 1HB PRO 24 3.984 5.371 -10.297 168 1HG PRO 24 2HG PRO 24 2.830 5.598 -13.110 169 2HG PRO 24 1HG PRO 24 4.492 5.163 -12.636 170 1HD PRO 24 2HD PRO 24 2.657 3.232 -13.284 171 2HD PRO 24 1HD PRO 24 3.825 2.939 -11.970 172 H GLY 25 H GLY 25 0.573 5.767 -8.562 173 1HA GLY 25 1HA GLY 25 -1.177 7.572 -8.650 174 2HA GLY 25 2HA GLY 25 -1.598 7.125 -10.284 175 H GLN 26 H GLN 26 -1.910 4.387 -10.113 176 HA GLN 26 HA GLN 26 -4.654 4.283 -9.146 177 1HB GLN 26 2HB GLN 26 -2.831 2.045 -10.242 178 2HB GLN 26 1HB GLN 26 -4.539 1.831 -9.923 179 1HG GLN 26 2HG GLN 26 -5.055 3.778 -11.515 180 2HG GLN 26 1HG GLN 26 -3.360 3.811 -11.967 181 1HE2 GLN 26 2HE2 GLN 26 -3.646 0.681 -13.868 182 2HE2 GLN 26 1HE2 GLN 26 -2.483 1.635 -12.814 183 H CYS 27 H CYS 27 -1.851 3.368 -7.228 184 HA CYS 27 HA CYS 27 -3.233 1.283 -5.657 185 1HB CYS 27 1HB CYS 27 -0.766 1.363 -5.822 186 2HB CYS 27 2HB CYS 27 -0.725 2.875 -4.878 187 NH1 ARG 28 NH1 ARG 28 -6.011 7.314 -7.114 188 NH2 ARG 28 NH2 ARG 28 -7.114 6.420 -8.890 189 H ARG 28 H ARG 28 -4.964 1.746 -4.544 190 HA ARG 28 HA ARG 28 -5.374 4.381 -3.092 191 1HB ARG 28 1HB ARG 28 -7.380 2.100 -3.605 192 2HB ARG 28 2HB ARG 28 -7.746 3.705 -3.002 193 1HG ARG 28 2HG ARG 28 -6.916 2.904 -5.815 194 2HG ARG 28 1HG ARG 28 -8.466 3.523 -5.280 195 1HD ARG 28 1HD ARG 28 -7.444 5.795 -4.824 196 2HD ARG 28 2HD ARG 28 -5.849 5.175 -5.308 197 HE ARG 28 HE ARG 28 -7.868 4.672 -7.408 198 1HH1 ARG 28 1HH1 ARG 28 -5.772 7.241 -6.119 199 2HH1 ARG 28 2HH1 ARG 28 -5.713 8.048 -7.766 200 1HH2 ARG 28 1HH2 ARG 28 -7.714 5.669 -9.250 201 2HH2 ARG 28 2HH2 ARG 28 -6.741 7.216 -9.420 202 H PHE 29 H PHE 29 -5.746 4.487 -0.929 203 HA PHE 29 HA PHE 29 -5.125 1.986 0.769 204 1HB PHE 29 2HB PHE 29 -4.231 4.901 1.057 205 2HB PHE 29 1HB PHE 29 -4.331 3.863 2.444 206 HD1 PHE 29 HD1 PHE 29 -2.849 3.698 -1.084 207 HD2 PHE 29 HD2 PHE 29 -2.391 2.694 3.081 208 HE1 PHE 29 HE1 PHE 29 -0.634 2.763 -1.542 209 HE2 PHE 29 HE2 PHE 29 -0.161 1.781 2.598 210 HZ PHE 29 HZ PHE 29 0.716 1.806 0.288 211 HA PRO 30 HA PRO 30 -9.350 3.293 2.355 212 1HB PRO 30 1HB PRO 30 -10.435 0.793 2.766 213 2HB PRO 30 2HB PRO 30 -10.324 1.538 1.168 214 1HG PRO 30 1HG PRO 30 -8.391 -0.488 2.403 215 2HG PRO 30 2HG PRO 30 -9.166 -0.582 0.816 216 1HD PRO 30 1HD PRO 30 -6.608 0.389 1.190 217 2HD PRO 30 2HD PRO 30 -7.647 1.074 -0.093 218 NH1 ARG 31 NH1 ARG 31 -12.149 9.190 7.308 219 NH2 ARG 31 NH2 ARG 31 -10.647 10.232 5.955 220 H ARG 31 H ARG 31 -10.221 3.250 4.412 221 HA ARG 31 HA ARG 31 -8.193 3.339 6.499 222 1HB ARG 31 1HB ARG 31 -11.232 3.896 6.586 223 2HB ARG 31 2HB ARG 31 -10.150 4.219 7.928 224 1HG ARG 31 2HG ARG 31 -8.792 5.803 6.531 225 2HG ARG 31 1HG ARG 31 -9.876 5.534 5.163 226 1HD ARG 31 2HD ARG 31 -11.829 6.401 6.528 227 2HD ARG 31 1HD ARG 31 -10.743 6.679 7.903 228 HE ARG 31 HE ARG 31 -9.619 8.087 5.614 229 1HH1 ARG 31 1HH1 ARG 31 -12.468 8.311 7.730 230 2HH1 ARG 31 2HH1 ARG 31 -12.566 10.119 7.435 231 1HH2 ARG 31 1HH2 ARG 31 -9.824 10.151 5.348 232 2HH2 ARG 31 2HH2 ARG 31 -11.167 11.088 6.175 233 H GLY 32 H GLY 32 -8.450 2.643 8.697 234 1HA GLY 32 1HA GLY 32 -8.936 1.178 10.492 235 2HA GLY 32 2HA GLY 32 -10.321 0.606 9.590 236 H ASP 33 H ASP 33 -10.243 -1.524 9.181 237 HA ASP 33 HA ASP 33 -7.569 -2.989 8.793 238 1HB ASP 33 2HB ASP 33 -10.249 -3.987 9.970 239 2HB ASP 33 1HB ASP 33 -8.975 -5.044 9.435 240 H ALA 34 H ALA 34 -8.231 -1.653 6.684 241 HA ALA 34 HA ALA 34 -9.153 -3.827 4.732 242 1HB ALA 34 2HB ALA 34 -9.721 -0.799 4.495 243 2HB ALA 34 1HB ALA 34 -10.123 -2.048 3.287 244 3HB ALA 34 3HB ALA 34 -10.912 -2.072 4.876 245 H ASP 35 H ASP 35 -7.731 -4.278 3.319 246 HA ASP 35 HA ASP 35 -4.993 -3.100 3.459 247 1HB ASP 35 1HB ASP 35 -5.926 -5.495 1.781 248 2HB ASP 35 2HB ASP 35 -4.285 -4.959 1.977 249 HA PRO 36 HA PRO 36 -5.060 -0.460 -0.117 250 1HB PRO 36 1HB PRO 36 -2.290 -1.365 -0.957 251 2HB PRO 36 2HB PRO 36 -2.880 0.253 -0.570 252 1HG PRO 36 2HG PRO 36 -1.339 -1.156 1.213 253 2HG PRO 36 1HG PRO 36 -2.668 -0.117 1.777 254 1HD PRO 36 1HD PRO 36 -2.704 -3.170 1.517 255 2HD PRO 36 2HD PRO 36 -3.321 -2.140 2.792 256 OH TYR 37 OH TYR 37 -10.821 2.531 -3.386 257 H TYR 37 H TYR 37 -6.154 -0.661 -1.966 258 HA TYR 37 HA TYR 37 -5.853 -3.181 -3.681 259 1HB TYR 37 2HB TYR 37 -8.080 -2.888 -4.486 260 2HB TYR 37 1HB TYR 37 -8.076 -2.965 -2.756 261 HD1 TYR 37 HD1 TYR 37 -8.709 -0.755 -5.683 262 HD2 TYR 37 HD2 TYR 37 -8.742 -0.968 -1.394 263 HE1 TYR 37 HE1 TYR 37 -9.982 1.341 -5.586 264 HE2 TYR 37 HE2 TYR 37 -10.026 1.119 -1.296 265 HH TYR 37 HH TYR 37 -10.972 2.845 -4.280 266 H CYS 38 H CYS 38 -5.371 -3.061 -5.765 267 HA CYS 38 HA CYS 38 -4.439 -0.482 -7.011 268 1HB CYS 38 1HB CYS 38 -3.236 -2.713 -7.325 269 2HB CYS 38 2HB CYS 38 -4.595 -3.258 -8.341 270 H GLU 39 H GLU 39 -5.681 0.749 -8.272 271 HA GLU 39 HA GLU 39 -8.563 0.307 -8.412 272 1HB GLU 39 2HB GLU 39 -7.331 2.562 -8.164 273 2HB GLU 39 1HB GLU 39 -6.933 2.485 -9.864 274 1HG GLU 39 2HG GLU 39 -8.816 3.937 -9.663 275 2HG GLU 39 1HG GLU 39 -9.451 2.479 -10.398 Start of MODEL 5 Raw file had 275 H/Q atoms Start of MODEL 5 1 1H ALA 1 2H ALA 1 12.407 -9.447 -14.697 2 2H ALA 1 1H ALA 1 13.688 -9.692 -13.684 3 3H ALA 1 3H ALA 1 12.905 -10.984 -14.352 4 HA ALA 1 HA ALA 1 10.884 -10.508 -13.144 5 1HB ALA 1 3HB ALA 1 12.481 -12.092 -12.131 6 2HB ALA 1 2HB ALA 1 13.369 -10.763 -11.339 7 3HB ALA 1 1HB ALA 1 11.692 -11.129 -10.866 8 HA PRO 2 HA PRO 2 10.914 -5.940 -12.207 9 1HB PRO 2 1HB PRO 2 8.085 -6.544 -11.223 10 2HB PRO 2 2HB PRO 2 8.659 -5.234 -12.271 11 1HG PRO 2 2HG PRO 2 7.391 -7.387 -13.355 12 2HG PRO 2 1HG PRO 2 8.805 -6.688 -14.179 13 1HD PRO 2 1HD PRO 2 8.719 -9.211 -12.432 14 2HD PRO 2 2HD PRO 2 9.561 -8.919 -13.983 15 NH1 ARG 3 NH1 ARG 3 15.772 -8.851 -10.824 16 NH2 ARG 3 NH2 ARG 3 16.524 -7.044 -11.978 17 H ARG 3 H ARG 3 12.012 -5.289 -10.486 18 HA ARG 3 HA ARG 3 11.457 -6.337 -7.676 19 1HB ARG 3 1HB ARG 3 13.885 -4.982 -8.993 20 2HB ARG 3 2HB ARG 3 13.741 -5.164 -7.261 21 1HG ARG 3 2HG ARG 3 13.682 -7.591 -7.357 22 2HG ARG 3 1HG ARG 3 13.504 -7.624 -9.099 23 1HD ARG 3 1HD ARG 3 16.004 -6.516 -7.661 24 2HD ARG 3 2HD ARG 3 15.848 -8.178 -8.186 25 HE ARG 3 HE ARG 3 16.296 -5.777 -9.955 26 1HH1 ARG 3 1HH1 ARG 3 15.439 -9.231 -9.931 27 2HH1 ARG 3 2HH1 ARG 3 15.882 -9.363 -11.706 28 1HH2 ARG 3 2HH2 ARG 3 16.767 -6.047 -11.968 29 2HH2 ARG 3 1HH2 ARG 3 16.581 -7.683 -12.779 30 H LEU 4 H LEU 4 9.692 -5.151 -7.175 31 HA LEU 4 HA LEU 4 9.535 -2.226 -7.774 32 1HB LEU 4 1HB LEU 4 7.391 -4.196 -6.839 33 2HB LEU 4 2HB LEU 4 7.143 -2.541 -7.359 34 HG LEU 4 HG LEU 4 8.165 -4.826 -9.139 35 1HD1 LEU 4 3HD1 LEU 4 5.752 -4.994 -8.463 36 2HD1 LEU 4 2HD1 LEU 4 5.445 -3.364 -9.112 37 3HD1 LEU 4 1HD1 LEU 4 5.941 -4.689 -10.202 38 1HD2 LEU 4 2HD2 LEU 4 9.114 -2.649 -9.970 39 2HD2 LEU 4 1HD2 LEU 4 7.894 -3.282 -11.079 40 3HD2 LEU 4 3HD2 LEU 4 7.482 -1.933 -9.995 41 HA PRO 5 HA PRO 5 9.826 -1.002 -3.248 42 1HB PRO 5 1HB PRO 5 8.451 1.436 -4.518 43 2HB PRO 5 2HB PRO 5 9.767 1.405 -3.317 44 1HG PRO 5 1HG PRO 5 10.363 1.930 -5.897 45 2HG PRO 5 2HG PRO 5 11.401 0.784 -5.014 46 1HD PRO 5 1HD PRO 5 9.117 0.115 -6.973 47 2HD PRO 5 2HD PRO 5 10.766 -0.579 -6.883 48 H GLN 6 H GLN 6 8.214 -0.289 -1.641 49 HA GLN 6 HA GLN 6 5.421 -1.355 -2.170 50 1HB GLN 6 1HB GLN 6 6.568 -2.208 -0.201 51 2HB GLN 6 2HB GLN 6 6.835 -0.598 0.447 52 1HG GLN 6 2HG GLN 6 5.046 -1.751 1.648 53 2HG GLN 6 1HG GLN 6 4.436 -0.301 0.878 54 1HE2 GLN 6 2HE2 GLN 6 3.049 -3.937 -0.560 55 2HE2 GLN 6 1HE2 GLN 6 4.774 -3.787 0.053 56 H CYS 7 H CYS 7 3.765 -0.133 -2.268 57 HA CYS 7 HA CYS 7 3.946 2.797 -2.768 58 1HB CYS 7 1HB CYS 7 1.739 0.768 -3.091 59 2HB CYS 7 2HB CYS 7 1.222 2.401 -2.685 60 H GLN 8 H GLN 8 3.080 4.442 -1.657 61 HA GLN 8 HA GLN 8 2.264 4.050 1.281 62 1HB GLN 8 1HB GLN 8 3.671 6.473 -0.016 63 2HB GLN 8 2HB GLN 8 3.006 6.451 1.616 64 1HG GLN 8 2HG GLN 8 4.547 4.558 2.262 65 2HG GLN 8 1HG GLN 8 5.240 4.565 0.649 66 1HE2 GLN 8 2HE2 GLN 8 6.522 7.413 3.287 67 2HE2 GLN 8 1HE2 GLN 8 5.189 6.224 3.712 68 H GLY 9 H GLY 9 1.550 6.029 -1.661 69 1HA GLY 9 1HA GLY 9 -1.244 5.868 -1.539 70 2HA GLY 9 2HA GLY 9 -0.946 7.228 -0.470 71 H ASP 10 H ASP 10 -1.148 6.202 -3.629 72 HA ASP 10 HA ASP 10 -1.011 7.153 -5.757 73 1HB ASP 10 1HB ASP 10 -2.574 8.825 -4.632 74 2HB ASP 10 2HB ASP 10 -1.204 9.907 -4.404 75 H ASP 11 H ASP 11 1.021 6.331 -6.096 76 HA ASP 11 HA ASP 11 3.474 7.901 -5.321 77 1HB ASP 11 1HB ASP 11 2.988 4.968 -6.181 78 2HB ASP 11 2HB ASP 11 4.578 5.620 -5.875 79 H GLN 12 H GLN 12 5.381 7.792 -6.605 80 HA GLN 12 HA GLN 12 4.969 8.925 -9.330 81 1HB GLN 12 1HB GLN 12 7.569 8.354 -7.771 82 2HB GLN 12 2HB GLN 12 7.504 9.123 -9.354 83 1HG GLN 12 1HG GLN 12 6.113 11.003 -8.444 84 2HG GLN 12 2HG GLN 12 6.146 10.286 -6.842 85 1HE2 GLN 12 2HE2 GLN 12 9.486 11.505 -6.172 86 2HE2 GLN 12 1HE2 GLN 12 8.094 10.443 -5.618 87 H GLU 13 H GLU 13 6.533 5.853 -8.189 88 HA GLU 13 HA GLU 13 6.623 4.919 -11.107 89 1HB GLU 13 1HB GLU 13 8.481 3.490 -10.529 90 2HB GLU 13 2HB GLU 13 8.837 5.147 -10.134 91 1HG GLU 13 2HG GLU 13 8.476 4.655 -7.669 92 2HG GLU 13 1HG GLU 13 8.017 2.999 -8.057 93 H LYS 14 H LYS 14 6.750 2.500 -11.196 94 HA LYS 14 HA LYS 14 4.123 1.363 -10.345 95 1HB LYS 14 1HB LYS 14 5.277 0.862 -12.590 96 2HB LYS 14 2HB LYS 14 6.439 -0.139 -11.716 97 1HG LYS 14 1HG LYS 14 4.480 -1.594 -10.895 98 2HG LYS 14 2HG LYS 14 3.382 -0.535 -11.762 99 1HD LYS 14 1HD LYS 14 3.612 -2.423 -13.141 100 2HD LYS 14 2HD LYS 14 4.511 -1.147 -13.955 101 1HE LYS 14 2HE LYS 14 6.691 -2.137 -13.037 102 2HE LYS 14 1HE LYS 14 5.755 -3.392 -12.211 103 1HZ LYS 14 2HZ LYS 14 4.954 -4.149 -14.385 104 2HZ LYS 14 3HZ LYS 14 5.825 -2.978 -15.159 105 3HZ LYS 14 1HZ LYS 14 6.605 -4.174 -14.328 106 H CYS 15 H CYS 15 3.756 0.046 -8.652 107 HA CYS 15 HA CYS 15 6.033 -0.704 -6.743 108 1HB CYS 15 1HB CYS 15 4.892 0.532 -4.938 109 2HB CYS 15 2HB CYS 15 5.074 1.648 -6.301 110 H LEU 16 H LEU 16 5.185 -1.842 -4.845 111 HA LEU 16 HA LEU 16 3.198 -4.048 -5.443 112 1HB LEU 16 2HB LEU 16 4.743 -3.363 -2.864 113 2HB LEU 16 1HB LEU 16 3.682 -4.742 -3.025 114 HG LEU 16 HG LEU 16 6.207 -4.356 -4.743 115 1HD1 LEU 16 3HD1 LEU 16 6.820 -4.462 -2.333 116 2HD1 LEU 16 1HD1 LEU 16 5.878 -5.957 -2.123 117 3HD1 LEU 16 2HD1 LEU 16 7.326 -5.943 -3.167 118 1HD2 LEU 16 2HD2 LEU 16 4.456 -6.860 -4.239 119 2HD2 LEU 16 3HD2 LEU 16 4.543 -5.938 -5.760 120 3HD2 LEU 16 1HD2 LEU 16 5.970 -6.822 -5.183 121 H CYS 17 H CYS 17 1.124 -3.731 -5.078 122 HA CYS 17 HA CYS 17 0.109 -1.695 -3.009 123 1HB CYS 17 1HB CYS 17 -0.609 -1.453 -5.498 124 2HB CYS 17 2HB CYS 17 -1.625 -2.893 -5.237 125 H ASN 18 H ASN 18 0.157 -2.884 -1.236 126 HA ASN 18 HA ASN 18 -0.366 -4.434 0.430 127 1HB ASN 18 1HB ASN 18 -2.682 -4.724 -0.492 128 2HB ASN 18 2HB ASN 18 -2.116 -6.021 -1.518 129 1HD2 ASN 18 1HD2 ASN 18 -3.413 -7.964 1.175 130 2HD2 ASN 18 2HD2 ASN 18 -3.980 -6.811 -0.146 131 H LYS 19 H LYS 19 -0.457 -6.833 -2.090 132 HA LYS 19 HA LYS 19 2.552 -7.108 -2.247 133 1HB LYS 19 1HB LYS 19 2.609 -9.519 -1.740 134 2HB LYS 19 2HB LYS 19 2.057 -8.580 -0.376 135 1HG LYS 19 1HG LYS 19 -0.380 -9.268 -0.949 136 2HG LYS 19 2HG LYS 19 0.264 -10.266 -2.239 137 1HD LYS 19 2HD LYS 19 -0.132 -11.752 -0.414 138 2HD LYS 19 1HD LYS 19 1.605 -11.598 -0.552 139 1HE LYS 19 1HE LYS 19 1.054 -11.591 1.806 140 2HE LYS 19 2HE LYS 19 1.609 -9.967 1.424 141 1HZ LYS 19 1HZ LYS 19 -1.246 -10.801 1.679 142 2HZ LYS 19 2HZ LYS 19 -0.385 -9.933 2.790 143 3HZ LYS 19 3HZ LYS 19 -0.743 -9.269 1.320 144 H ASP 20 H ASP 20 0.755 -6.116 -4.172 145 HA ASP 20 HA ASP 20 1.047 -8.131 -6.462 146 1HB ASP 20 1HB ASP 20 -1.468 -6.497 -5.662 147 2HB ASP 20 2HB ASP 20 -1.277 -7.322 -7.197 148 H GLU 21 H GLU 21 1.926 -7.220 -8.240 149 HA GLU 21 HA GLU 21 2.884 -4.531 -8.304 150 1HB GLU 21 1HB GLU 21 3.664 -4.974 -10.553 151 2HB GLU 21 2HB GLU 21 3.956 -6.323 -9.488 152 1HG GLU 21 1HG GLU 21 3.393 -7.393 -11.452 153 2HG GLU 21 2HG GLU 21 1.893 -7.494 -10.559 154 H CYS 22 H CYS 22 2.189 -2.670 -9.001 155 HA CYS 22 HA CYS 22 -0.551 -2.372 -10.314 156 1HB CYS 22 1HB CYS 22 -0.776 -2.524 -7.808 157 2HB CYS 22 2HB CYS 22 0.237 -1.067 -7.642 158 HA PRO 23 HA PRO 23 1.665 1.084 -12.414 159 1HB PRO 23 1HB PRO 23 -1.211 2.165 -12.667 160 2HB PRO 23 2HB PRO 23 0.065 2.115 -13.902 161 1HG PRO 23 2HG PRO 23 -1.880 0.235 -13.940 162 2HG PRO 23 1HG PRO 23 -0.193 -0.274 -14.201 163 1HD PRO 23 1HD PRO 23 -1.850 -0.502 -11.632 164 2HD PRO 23 2HD PRO 23 -0.728 -1.685 -12.379 165 HA PRO 24 HA PRO 24 2.052 4.434 -9.357 166 1HB PRO 24 1HB PRO 24 2.758 6.654 -10.968 167 2HB PRO 24 2HB PRO 24 3.814 5.327 -10.494 168 1HG PRO 24 2HG PRO 24 2.283 5.633 -13.111 169 2HG PRO 24 1HG PRO 24 3.994 5.190 -12.885 170 1HD PRO 24 2HD PRO 24 2.091 3.271 -13.335 171 2HD PRO 24 1HD PRO 24 3.423 2.945 -12.195 172 H GLY 25 H GLY 25 0.704 5.679 -8.281 173 1HA GLY 25 1HA GLY 25 -1.034 7.388 -7.954 174 2HA GLY 25 2HA GLY 25 -1.552 7.269 -9.599 175 H GLN 26 H GLN 26 -1.949 4.504 -9.846 176 HA GLN 26 HA GLN 26 -4.664 4.274 -8.858 177 1HB GLN 26 1HB GLN 26 -2.849 2.110 -10.104 178 2HB GLN 26 2HB GLN 26 -4.568 1.932 -9.891 179 1HG GLN 26 2HG GLN 26 -3.217 4.007 -11.716 180 2HG GLN 26 1HG GLN 26 -3.930 2.495 -12.221 181 1HE2 GLN 26 2HE2 GLN 26 -7.267 3.873 -12.260 182 2HE2 GLN 26 1HE2 GLN 26 -6.192 2.402 -12.490 183 H CYS 27 H CYS 27 -1.859 3.259 -7.033 184 HA CYS 27 HA CYS 27 -3.246 1.101 -5.533 185 1HB CYS 27 1HB CYS 27 -0.759 1.215 -5.708 186 2HB CYS 27 2HB CYS 27 -0.745 2.673 -4.682 187 NH1 ARG 28 NH1 ARG 28 -5.782 7.526 -6.486 188 NH2 ARG 28 NH2 ARG 28 -6.627 6.806 -8.469 189 H ARG 28 H ARG 28 -4.944 1.526 -4.349 190 HA ARG 28 HA ARG 28 -5.353 4.194 -2.937 191 1HB ARG 28 1HB ARG 28 -7.383 1.981 -3.641 192 2HB ARG 28 2HB ARG 28 -7.764 3.542 -2.944 193 1HG ARG 28 2HG ARG 28 -6.761 2.978 -5.761 194 2HG ARG 28 1HG ARG 28 -8.350 3.541 -5.287 195 1HD ARG 28 1HD ARG 28 -7.403 5.764 -4.564 196 2HD ARG 28 2HD ARG 28 -5.758 5.198 -4.924 197 HE ARG 28 HE ARG 28 -7.485 4.879 -7.282 198 1HH1 ARG 28 2HH1 ARG 28 -5.663 7.351 -5.482 199 2HH1 ARG 28 1HH1 ARG 28 -5.437 8.335 -7.014 200 1HH2 ARG 28 2HH2 ARG 28 -7.149 6.086 -8.981 201 2HH2 ARG 28 1HH2 ARG 28 -6.222 7.666 -8.858 202 H PHE 29 H PHE 29 -5.943 4.317 -0.820 203 HA PHE 29 HA PHE 29 -5.303 1.862 0.939 204 1HB PHE 29 2HB PHE 29 -4.336 4.768 1.221 205 2HB PHE 29 1HB PHE 29 -4.255 3.601 2.510 206 HD1 PHE 29 HD1 PHE 29 -3.038 4.210 -1.014 207 HD2 PHE 29 HD2 PHE 29 -2.466 1.961 2.613 208 HE1 PHE 29 HE1 PHE 29 -0.983 3.242 -1.930 209 HE2 PHE 29 HE2 PHE 29 -0.398 1.009 1.679 210 HZ PHE 29 HZ PHE 29 0.323 1.619 -0.604 211 HA PRO 30 HA PRO 30 -9.448 3.524 2.417 212 1HB PRO 30 1HB PRO 30 -10.762 1.097 2.757 213 2HB PRO 30 2HB PRO 30 -10.625 1.948 1.215 214 1HG PRO 30 1HG PRO 30 -8.913 -0.377 2.200 215 2HG PRO 30 2HG PRO 30 -9.675 -0.193 0.633 216 1HD PRO 30 1HD PRO 30 -7.008 0.433 1.109 217 2HD PRO 30 2HD PRO 30 -7.961 1.329 -0.109 218 NH1 ARG 31 NH1 ARG 31 -14.073 1.530 6.705 219 NH2 ARG 31 NH2 ARG 31 -16.006 2.722 6.804 220 H ARG 31 H ARG 31 -10.324 3.593 4.425 221 HA ARG 31 HA ARG 31 -8.374 3.510 6.530 222 1HB ARG 31 2HB ARG 31 -9.857 4.832 7.778 223 2HB ARG 31 1HB ARG 31 -10.122 5.304 6.132 224 1HG ARG 31 2HG ARG 31 -11.971 3.528 7.854 225 2HG ARG 31 1HG ARG 31 -12.183 5.237 7.530 226 1HD ARG 31 2HD ARG 31 -12.558 4.780 5.089 227 2HD ARG 31 1HD ARG 31 -12.307 3.059 5.330 228 HE ARG 31 HE ARG 31 -14.747 4.641 6.104 229 1HH1 ARG 31 2HH1 ARG 31 -13.066 1.529 6.507 230 2HH1 ARG 31 1HH1 ARG 31 -14.641 0.731 7.007 231 1HH2 ARG 31 1HH2 ARG 31 -16.475 3.627 6.683 232 2HH2 ARG 31 2HH2 ARG 31 -16.438 1.840 7.099 233 H GLY 32 H GLY 32 -8.851 2.966 8.807 234 1HA GLY 32 1HA GLY 32 -9.481 1.556 10.603 235 2HA GLY 32 2HA GLY 32 -10.739 0.885 9.588 236 H ASP 33 H ASP 33 -10.478 -1.160 8.988 237 HA ASP 33 HA ASP 33 -7.710 -2.412 8.711 238 1HB ASP 33 2HB ASP 33 -8.735 -3.176 10.922 239 2HB ASP 33 1HB ASP 33 -10.075 -3.889 10.041 240 H ALA 34 H ALA 34 -8.408 -1.410 6.612 241 HA ALA 34 HA ALA 34 -9.654 -3.610 4.878 242 1HB ALA 34 2HB ALA 34 -9.940 -0.566 4.456 243 2HB ALA 34 1HB ALA 34 -10.533 -1.845 3.364 244 3HB ALA 34 3HB ALA 34 -11.221 -1.687 4.993 245 H ASP 35 H ASP 35 -8.348 -4.332 3.495 246 HA ASP 35 HA ASP 35 -5.524 -3.603 3.392 247 1HB ASP 35 1HB ASP 35 -7.068 -5.589 1.632 248 2HB ASP 35 2HB ASP 35 -5.335 -5.414 1.586 249 HA PRO 36 HA PRO 36 -5.471 -0.699 0.014 250 1HB PRO 36 1HB PRO 36 -2.803 -0.558 -0.638 251 2HB PRO 36 2HB PRO 36 -3.490 -0.069 0.916 252 1HG PRO 36 2HG PRO 36 -1.974 -2.597 0.282 253 2HG PRO 36 1HG PRO 36 -1.911 -1.617 1.753 254 1HD PRO 36 1HD PRO 36 -3.487 -4.009 1.387 255 2HD PRO 36 2HD PRO 36 -3.661 -2.887 2.693 256 OH TYR 37 OH TYR 37 -10.853 2.322 -3.337 257 H TYR 37 H TYR 37 -6.363 -0.895 -1.891 258 HA TYR 37 HA TYR 37 -5.867 -3.378 -3.585 259 1HB TYR 37 2HB TYR 37 -8.076 -3.066 -4.525 260 2HB TYR 37 1HB TYR 37 -8.128 -3.193 -2.798 261 HD1 TYR 37 HD1 TYR 37 -8.618 -0.862 -5.666 262 HD2 TYR 37 HD2 TYR 37 -8.898 -1.273 -1.398 263 HE1 TYR 37 HE1 TYR 37 -9.903 1.231 -5.544 264 HE2 TYR 37 HE2 TYR 37 -10.185 0.802 -1.274 265 HH TYR 37 HH TYR 37 -10.956 2.678 -4.223 266 H CYS 38 H CYS 38 -5.396 -3.312 -5.686 267 HA CYS 38 HA CYS 38 -4.356 -0.771 -6.930 268 1HB CYS 38 1HB CYS 38 -3.134 -2.955 -7.212 269 2HB CYS 38 2HB CYS 38 -4.492 -3.586 -8.180 270 H GLU 39 H GLU 39 -5.616 0.508 -8.073 271 HA GLU 39 HA GLU 39 -8.439 -0.189 -8.786 272 1HB GLU 39 1HB GLU 39 -7.712 2.027 -7.791 273 2HB GLU 39 2HB GLU 39 -6.858 2.416 -9.279 274 1HG GLU 39 1HG GLU 39 -9.087 2.292 -10.537 275 2HG GLU 39 2HG GLU 39 -9.903 1.913 -9.021 Start of MODEL 6 Raw file had 275 H/Q atoms Start of MODEL 6 1 1H ALA 1 1H ALA 1 19.053 -6.238 -10.483 2 2H ALA 1 2H ALA 1 19.148 -6.142 -8.837 3 3H ALA 1 3H ALA 1 19.966 -7.329 -9.644 4 HA ALA 1 HA ALA 1 17.935 -8.388 -10.357 5 1HB ALA 1 3HB ALA 1 18.954 -9.177 -8.266 6 2HB ALA 1 2HB ALA 1 18.077 -7.946 -7.316 7 3HB ALA 1 1HB ALA 1 17.184 -9.245 -8.149 8 HA PRO 2 HA PRO 2 14.768 -4.984 -10.540 9 1HB PRO 2 1HB PRO 2 13.129 -7.174 -11.921 10 2HB PRO 2 2HB PRO 2 13.356 -5.475 -12.386 11 1HG PRO 2 2HG PRO 2 14.766 -7.411 -13.667 12 2HG PRO 2 1HG PRO 2 15.596 -5.906 -13.200 13 1HD PRO 2 1HD PRO 2 15.671 -8.615 -11.754 14 2HD PRO 2 2HD PRO 2 17.016 -7.497 -12.126 15 NH1 ARG 3 NH1 ARG 3 13.948 -6.959 -0.967 16 NH2 ARG 3 NH2 ARG 3 11.769 -7.067 -0.325 17 H ARG 3 H ARG 3 13.558 -4.420 -8.858 18 HA ARG 3 HA ARG 3 11.522 -6.278 -7.617 19 1HB ARG 3 2HB ARG 3 13.712 -6.590 -6.375 20 2HB ARG 3 1HB ARG 3 13.753 -4.872 -5.992 21 1HG ARG 3 2HG ARG 3 11.583 -5.116 -4.720 22 2HG ARG 3 1HG ARG 3 11.522 -6.830 -5.151 23 1HD ARG 3 2HD ARG 3 13.695 -7.221 -3.894 24 2HD ARG 3 1HD ARG 3 13.762 -5.497 -3.478 25 HE ARG 3 HE ARG 3 11.178 -6.549 -2.593 26 1HH1 ARG 3 1HH1 ARG 3 14.167 -7.182 0.011 27 2HH1 ARG 3 2HH1 ARG 3 14.618 -6.800 -1.727 28 1HH2 ARG 3 1HH2 ARG 3 10.781 -6.991 -0.591 29 2HH2 ARG 3 2HH2 ARG 3 12.140 -7.282 0.608 30 H LEU 4 H LEU 4 9.699 -5.180 -7.459 31 HA LEU 4 HA LEU 4 9.447 -2.249 -7.741 32 1HB LEU 4 2HB LEU 4 7.375 -4.358 -6.962 33 2HB LEU 4 1HB LEU 4 7.021 -2.676 -7.307 34 HG LEU 4 HG LEU 4 8.133 -4.716 -9.322 35 1HD1 LEU 4 1HD1 LEU 4 5.749 -5.087 -8.674 36 2HD1 LEU 4 2HD1 LEU 4 5.349 -3.396 -9.052 37 3HD1 LEU 4 3HD1 LEU 4 5.854 -4.508 -10.352 38 1HD2 LEU 4 3HD2 LEU 4 7.318 -1.777 -9.841 39 2HD2 LEU 4 2HD2 LEU 4 8.967 -2.436 -9.959 40 3HD2 LEU 4 1HD2 LEU 4 7.718 -2.977 -11.090 41 HA PRO 5 HA PRO 5 9.758 -1.269 -3.169 42 1HB PRO 5 1HB PRO 5 8.195 1.169 -4.217 43 2HB PRO 5 2HB PRO 5 9.554 1.130 -3.070 44 1HG PRO 5 2HG PRO 5 10.013 1.845 -5.641 45 2HG PRO 5 1HG PRO 5 11.152 0.724 -4.852 46 1HD PRO 5 1HD PRO 5 8.880 0.034 -6.798 47 2HD PRO 5 2HD PRO 5 10.558 -0.587 -6.749 48 H GLN 6 H GLN 6 8.136 -0.462 -1.479 49 HA GLN 6 HA GLN 6 5.390 -1.702 -1.853 50 1HB GLN 6 1HB GLN 6 6.846 -2.255 0.216 51 2HB GLN 6 2HB GLN 6 6.610 -0.595 0.733 52 1HG GLN 6 1HG GLN 6 5.050 -1.996 1.917 53 2HG GLN 6 2HG GLN 6 4.126 -0.966 0.838 54 1HE2 GLN 6 2HE2 GLN 6 2.422 -3.951 -0.201 55 2HE2 GLN 6 1HE2 GLN 6 2.366 -2.203 0.352 56 H CYS 7 H CYS 7 3.674 -0.487 -1.991 57 HA CYS 7 HA CYS 7 3.822 2.276 -2.892 58 1HB CYS 7 1HB CYS 7 1.382 0.580 -2.076 59 2HB CYS 7 2HB CYS 7 1.254 2.182 -2.827 60 H GLN 8 H GLN 8 2.953 4.156 -2.090 61 HA GLN 8 HA GLN 8 2.687 4.425 0.961 62 1HB GLN 8 1HB GLN 8 3.667 6.560 -1.030 63 2HB GLN 8 2HB GLN 8 3.443 6.783 0.698 64 1HG GLN 8 2HG GLN 8 5.503 4.913 -0.624 65 2HG GLN 8 1HG GLN 8 5.820 6.480 0.081 66 1HE2 GLN 8 2HE2 GLN 8 5.934 3.315 2.576 67 2HE2 GLN 8 1HE2 GLN 8 5.788 3.175 0.751 68 H GLY 9 H GLY 9 1.503 6.053 -2.047 69 1HA GLY 9 1HA GLY 9 -1.264 5.763 -1.725 70 2HA GLY 9 2HA GLY 9 -0.959 7.102 -0.630 71 H ASP 10 H ASP 10 -1.382 6.201 -3.821 72 HA ASP 10 HA ASP 10 -1.167 7.119 -5.945 73 1HB ASP 10 1HB ASP 10 -1.454 9.817 -4.495 74 2HB ASP 10 2HB ASP 10 -1.330 9.627 -6.234 75 H ASP 11 H ASP 11 0.757 6.269 -6.371 76 HA ASP 11 HA ASP 11 3.274 7.426 -5.255 77 1HB ASP 11 1HB ASP 11 2.598 4.837 -6.821 78 2HB ASP 11 2HB ASP 11 4.233 5.262 -6.375 79 H GLN 12 H GLN 12 5.190 7.642 -6.418 80 HA GLN 12 HA GLN 12 5.012 8.965 -9.133 81 1HB GLN 12 1HB GLN 12 7.445 8.445 -7.307 82 2HB GLN 12 2HB GLN 12 7.530 9.213 -8.889 83 1HG GLN 12 1HG GLN 12 5.994 11.065 -8.118 84 2HG GLN 12 2HG GLN 12 5.912 10.336 -6.523 85 1HE2 GLN 12 2HE2 GLN 12 9.234 12.535 -7.450 86 2HE2 GLN 12 1HE2 GLN 12 7.913 12.205 -8.682 87 H GLU 13 H GLU 13 6.457 5.951 -7.782 88 HA GLU 13 HA GLU 13 6.890 4.922 -10.650 89 1HB GLU 13 2HB GLU 13 8.287 4.011 -8.064 90 2HB GLU 13 1HB GLU 13 8.591 3.353 -9.658 91 1HG GLU 13 2HG GLU 13 9.249 6.229 -8.772 92 2HG GLU 13 1HG GLU 13 10.380 4.902 -8.937 93 H LYS 14 H LYS 14 6.804 2.537 -10.772 94 HA LYS 14 HA LYS 14 4.139 1.491 -9.958 95 1HB LYS 14 1HB LYS 14 5.202 0.930 -12.163 96 2HB LYS 14 2HB LYS 14 6.481 0.036 -11.338 97 1HG LYS 14 1HG LYS 14 4.727 -1.545 -10.394 98 2HG LYS 14 2HG LYS 14 3.470 -0.671 -11.243 99 1HD LYS 14 2HD LYS 14 5.838 -2.084 -12.629 100 2HD LYS 14 1HD LYS 14 4.283 -2.840 -12.299 101 1HE LYS 14 2HE LYS 14 3.104 -1.094 -13.719 102 2HE LYS 14 1HE LYS 14 4.666 -0.351 -14.096 103 1HZ LYS 14 1HZ LYS 14 5.360 -2.463 -15.106 104 2HZ LYS 14 2HZ LYS 14 3.899 -3.151 -14.761 105 3HZ LYS 14 3HZ LYS 14 3.986 -1.890 -15.824 106 H CYS 15 H CYS 15 3.707 0.200 -8.234 107 HA CYS 15 HA CYS 15 5.897 -0.929 -6.461 108 1HB CYS 15 1HB CYS 15 5.083 0.423 -4.486 109 2HB CYS 15 2HB CYS 15 5.673 1.479 -5.785 110 H LEU 16 H LEU 16 4.984 -1.939 -4.541 111 HA LEU 16 HA LEU 16 2.897 -3.947 -5.287 112 1HB LEU 16 2HB LEU 16 4.544 -3.537 -2.713 113 2HB LEU 16 1HB LEU 16 3.443 -4.870 -2.919 114 HG LEU 16 HG LEU 16 5.846 -4.406 -4.788 115 1HD1 LEU 16 3HD1 LEU 16 6.643 -4.704 -2.447 116 2HD1 LEU 16 1HD1 LEU 16 5.683 -6.193 -2.275 117 3HD1 LEU 16 2HD1 LEU 16 7.045 -6.127 -3.428 118 1HD2 LEU 16 3HD2 LEU 16 4.085 -6.912 -4.327 119 2HD2 LEU 16 1HD2 LEU 16 4.069 -5.883 -5.779 120 3HD2 LEU 16 2HD2 LEU 16 5.519 -6.826 -5.384 121 H CYS 17 H CYS 17 0.831 -3.634 -4.943 122 HA CYS 17 HA CYS 17 -0.223 -1.786 -2.735 123 1HB CYS 17 1HB CYS 17 -0.857 -1.607 -5.356 124 2HB CYS 17 2HB CYS 17 -2.040 -2.862 -4.936 125 H ASN 18 H ASN 18 -0.234 -3.074 -0.997 126 HA ASN 18 HA ASN 18 -0.628 -4.788 0.530 127 1HB ASN 18 2HB ASN 18 -2.953 -5.059 -0.063 128 2HB ASN 18 1HB ASN 18 -2.583 -5.974 -1.502 129 1HD2 ASN 18 1HD2 ASN 18 -1.984 -8.071 1.976 130 2HD2 ASN 18 2HD2 ASN 18 -1.496 -6.302 1.774 131 H LYS 19 H LYS 19 -0.737 -6.958 -2.140 132 HA LYS 19 HA LYS 19 2.250 -7.057 -2.466 133 1HB LYS 19 2HB LYS 19 2.556 -9.471 -2.148 134 2HB LYS 19 1HB LYS 19 2.069 -8.676 -0.670 135 1HG LYS 19 1HG LYS 19 -0.317 -9.503 -1.025 136 2HG LYS 19 2HG LYS 19 0.197 -10.387 -2.448 137 1HD LYS 19 2HD LYS 19 1.289 -10.847 0.406 138 2HD LYS 19 1HD LYS 19 -0.015 -11.764 -0.337 139 1HE LYS 19 1HE LYS 19 1.562 -12.571 -2.163 140 2HE LYS 19 2HE LYS 19 2.891 -11.685 -1.402 141 1HZ LYS 19 1HZ LYS 19 1.336 -13.870 -0.107 142 2HZ LYS 19 3HZ LYS 19 2.867 -13.996 -0.715 143 3HZ LYS 19 2HZ LYS 19 2.577 -13.041 0.601 144 H ASP 20 H ASP 20 0.448 -6.042 -4.166 145 HA ASP 20 HA ASP 20 0.504 -7.917 -6.596 146 1HB ASP 20 1HB ASP 20 -1.802 -6.070 -5.650 147 2HB ASP 20 2HB ASP 20 -1.743 -6.892 -7.196 148 H GLU 21 H GLU 21 1.573 -7.002 -8.243 149 HA GLU 21 HA GLU 21 2.700 -4.376 -8.190 150 1HB GLU 21 1HB GLU 21 3.459 -4.775 -10.467 151 2HB GLU 21 2HB GLU 21 3.720 -6.167 -9.429 152 1HG GLU 21 1HG GLU 21 1.772 -7.356 -10.515 153 2HG GLU 21 2HG GLU 21 1.488 -5.963 -11.557 154 H CYS 22 H CYS 22 2.017 -2.468 -8.656 155 HA CYS 22 HA CYS 22 -0.569 -1.981 -10.209 156 1HB CYS 22 1HB CYS 22 -0.943 -2.278 -7.689 157 2HB CYS 22 2HB CYS 22 0.000 -0.787 -7.427 158 HA PRO 23 HA PRO 23 2.179 1.277 -11.747 159 1HB PRO 23 1HB PRO 23 0.515 2.629 -13.489 160 2HB PRO 23 2HB PRO 23 1.021 0.950 -13.745 161 1HG PRO 23 2HG PRO 23 -1.581 1.989 -12.564 162 2HG PRO 23 1HG PRO 23 -1.390 0.733 -13.809 163 1HD PRO 23 1HD PRO 23 -1.764 0.198 -11.080 164 2HD PRO 23 2HD PRO 23 -0.925 -0.924 -12.161 165 HA PRO 24 HA PRO 24 2.095 5.164 -9.438 166 1HB PRO 24 1HB PRO 24 2.056 6.631 -12.167 167 2HB PRO 24 2HB PRO 24 3.067 6.988 -10.759 168 1HG PRO 24 2HG PRO 24 4.090 5.584 -12.841 169 2HG PRO 24 1HG PRO 24 4.481 5.103 -11.180 170 1HD PRO 24 2HD PRO 24 2.572 3.748 -13.100 171 2HD PRO 24 1HD PRO 24 3.602 3.044 -11.836 172 H GLY 25 H GLY 25 0.516 6.155 -8.392 173 1HA GLY 25 1HA GLY 25 -1.480 7.555 -8.102 174 2HA GLY 25 2HA GLY 25 -1.922 7.359 -9.762 175 H GLN 26 H GLN 26 -2.027 4.602 -10.068 176 HA GLN 26 HA GLN 26 -4.690 4.059 -9.048 177 1HB GLN 26 2HB GLN 26 -2.664 2.294 -10.563 178 2HB GLN 26 1HB GLN 26 -4.244 1.722 -10.206 179 1HG GLN 26 2HG GLN 26 -5.270 3.755 -11.397 180 2HG GLN 26 1HG GLN 26 -3.662 4.282 -11.829 181 1HE2 GLN 26 2HE2 GLN 26 -5.018 0.899 -13.792 182 2HE2 GLN 26 1HE2 GLN 26 -5.592 1.240 -12.083 183 H CYS 27 H CYS 27 -1.786 3.292 -7.267 184 HA CYS 27 HA CYS 27 -3.084 1.043 -5.760 185 1HB CYS 27 1HB CYS 27 -0.655 1.114 -5.879 186 2HB CYS 27 2HB CYS 27 -0.600 2.666 -4.993 187 NH1 ARG 28 NH1 ARG 28 -6.663 7.853 -6.485 188 NH2 ARG 28 NH2 ARG 28 -6.824 7.079 -8.616 189 H ARG 28 H ARG 28 -4.841 1.483 -4.703 190 HA ARG 28 HA ARG 28 -5.334 4.132 -3.291 191 1HB ARG 28 1HB ARG 28 -7.251 1.872 -4.146 192 2HB ARG 28 2HB ARG 28 -7.745 3.384 -3.405 193 1HG ARG 28 1HG ARG 28 -6.478 3.060 -6.169 194 2HG ARG 28 2HG ARG 28 -8.171 3.352 -5.822 195 1HD ARG 28 1HD ARG 28 -7.664 5.626 -4.899 196 2HD ARG 28 2HD ARG 28 -5.919 5.353 -5.102 197 HE ARG 28 HE ARG 28 -7.136 4.873 -7.672 198 1HH1 ARG 28 1HH1 ARG 28 -6.665 7.633 -5.483 199 2HH1 ARG 28 2HH1 ARG 28 -6.552 8.779 -6.911 200 1HH2 ARG 28 1HH2 ARG 28 -6.948 6.275 -9.240 201 2HH2 ARG 28 2HH2 ARG 28 -6.702 8.059 -8.894 202 H PHE 29 H PHE 29 -5.984 4.251 -1.216 203 HA PHE 29 HA PHE 29 -5.294 1.844 0.575 204 1HB PHE 29 1HB PHE 29 -4.591 4.829 0.795 205 2HB PHE 29 2HB PHE 29 -4.560 3.782 2.181 206 HD1 PHE 29 HD1 PHE 29 -3.119 3.974 -1.340 207 HD2 PHE 29 HD2 PHE 29 -2.610 2.514 2.680 208 HE1 PHE 29 HE1 PHE 29 -0.917 3.082 -1.933 209 HE2 PHE 29 HE2 PHE 29 -0.391 1.652 2.069 210 HZ PHE 29 HZ PHE 29 0.432 1.886 -0.243 211 HA PRO 30 HA PRO 30 -9.646 2.735 2.074 212 1HB PRO 30 1HB PRO 30 -8.994 0.110 3.498 213 2HB PRO 30 2HB PRO 30 -10.510 0.595 2.709 214 1HG PRO 30 1HG PRO 30 -8.832 -1.127 1.442 215 2HG PRO 30 2HG PRO 30 -9.627 0.169 0.537 216 1HD PRO 30 1HD PRO 30 -6.747 0.088 1.575 217 2HD PRO 30 2HD PRO 30 -7.360 0.658 0.002 218 NH1 ARG 31 NH1 ARG 31 -13.873 5.529 8.323 219 NH2 ARG 31 NH2 ARG 31 -12.920 7.108 9.648 220 H ARG 31 H ARG 31 -10.618 2.763 4.221 221 HA ARG 31 HA ARG 31 -8.827 3.906 6.346 222 1HB ARG 31 1HB ARG 31 -11.902 3.660 6.160 223 2HB ARG 31 2HB ARG 31 -11.060 4.348 7.534 224 1HG ARG 31 1HG ARG 31 -10.031 6.134 6.060 225 2HG ARG 31 2HG ARG 31 -10.891 5.470 4.681 226 1HD ARG 31 2HD ARG 31 -12.164 7.347 5.405 227 2HD ARG 31 1HD ARG 31 -13.119 5.941 5.810 228 HE ARG 31 HE ARG 31 -11.610 7.772 7.757 229 1HH1 ARG 31 2HH1 ARG 31 -13.925 5.095 7.395 230 2HH1 ARG 31 1HH1 ARG 31 -14.417 5.271 9.154 231 1HH2 ARG 31 2HH2 ARG 31 -12.248 7.878 9.735 232 2HH2 ARG 31 1HH2 ARG 31 -13.531 6.739 10.385 233 H GLY 32 H GLY 32 -9.094 3.275 8.571 234 1HA GLY 32 1HA GLY 32 -9.337 1.821 10.425 235 2HA GLY 32 2HA GLY 32 -10.500 0.910 9.490 236 H ASP 33 H ASP 33 -9.915 -1.097 8.952 237 HA ASP 33 HA ASP 33 -7.006 -1.850 8.512 238 1HB ASP 33 2HB ASP 33 -7.606 -2.432 10.934 239 2HB ASP 33 1HB ASP 33 -8.826 -3.546 10.345 240 H ALA 34 H ALA 34 -8.114 -1.389 6.396 241 HA ALA 34 HA ALA 34 -8.674 -4.152 5.214 242 1HB ALA 34 3HB ALA 34 -10.082 -1.550 4.344 243 2HB ALA 34 2HB ALA 34 -10.072 -3.059 3.400 244 3HB ALA 34 1HB ALA 34 -10.819 -3.019 5.011 245 H ASP 35 H ASP 35 -7.293 -4.662 3.794 246 HA ASP 35 HA ASP 35 -4.830 -3.187 3.575 247 1HB ASP 35 1HB ASP 35 -5.650 -5.768 2.097 248 2HB ASP 35 2HB ASP 35 -4.032 -5.106 2.072 249 HA PRO 36 HA PRO 36 -5.107 -0.711 -0.115 250 1HB PRO 36 2HB PRO 36 -2.303 -1.565 -0.967 251 2HB PRO 36 1HB PRO 36 -2.959 0.064 -0.730 252 1HG PRO 36 2HG PRO 36 -1.348 -1.053 1.163 253 2HG PRO 36 1HG PRO 36 -2.776 -0.115 1.662 254 1HD PRO 36 1HD PRO 36 -2.510 -3.158 1.557 255 2HD PRO 36 2HD PRO 36 -3.213 -2.101 2.813 256 OH TYR 37 OH TYR 37 -10.580 2.350 -3.557 257 H TYR 37 H TYR 37 -5.992 -0.862 -2.067 258 HA TYR 37 HA TYR 37 -5.749 -3.460 -3.684 259 1HB TYR 37 1HB TYR 37 -7.995 -3.192 -4.456 260 2HB TYR 37 2HB TYR 37 -7.980 -3.203 -2.722 261 HD1 TYR 37 HD2 TYR 37 -8.519 -1.078 -1.431 262 HD2 TYR 37 HD1 TYR 37 -8.689 -1.154 -5.723 263 HE1 TYR 37 HE2 TYR 37 -9.714 1.059 -1.419 264 HE2 TYR 37 HE1 TYR 37 -9.884 0.991 -5.709 265 HH TYR 37 HH TYR 37 -10.688 2.643 -2.649 266 H CYS 38 H CYS 38 -5.308 -3.351 -5.799 267 HA CYS 38 HA CYS 38 -4.403 -0.763 -7.044 268 1HB CYS 38 1HB CYS 38 -3.200 -2.987 -7.417 269 2HB CYS 38 2HB CYS 38 -4.571 -3.511 -8.431 270 H GLU 39 H GLU 39 -5.452 0.285 -8.739 271 HA GLU 39 HA GLU 39 -8.426 0.065 -8.645 272 1HB GLU 39 2HB GLU 39 -7.141 2.235 -8.531 273 2HB GLU 39 1HB GLU 39 -6.651 2.038 -10.210 274 1HG GLU 39 1HG GLU 39 -9.070 2.154 -10.932 275 2HG GLU 39 2HG GLU 39 -9.584 2.234 -9.249 Start of MODEL 7 Raw file had 275 H/Q atoms Start of MODEL 7 1 1H ALA 1 3H ALA 1 14.447 -9.327 -14.005 2 2H ALA 1 1H ALA 1 15.100 -10.193 -12.759 3 3H ALA 1 2H ALA 1 14.261 -10.967 -13.953 4 HA ALA 1 HA ALA 1 12.200 -9.914 -13.327 5 1HB ALA 1 2HB ALA 1 12.718 -12.119 -12.329 6 2HB ALA 1 3HB ALA 1 13.614 -11.357 -10.991 7 3HB ALA 1 1HB ALA 1 11.859 -11.110 -11.150 8 HA PRO 2 HA PRO 2 13.548 -5.999 -11.178 9 1HB PRO 2 1HB PRO 2 11.387 -4.373 -11.769 10 2HB PRO 2 2HB PRO 2 12.626 -4.830 -12.944 11 1HG PRO 2 2HG PRO 2 9.867 -6.092 -12.560 12 2HG PRO 2 1HG PRO 2 10.632 -5.579 -14.083 13 1HD PRO 2 1HD PRO 2 10.668 -8.214 -13.211 14 2HD PRO 2 2HD PRO 2 12.029 -7.531 -14.153 15 NH1 ARG 3 NH1 ARG 3 10.702 -3.954 -2.005 16 NH2 ARG 3 NH2 ARG 3 10.821 -5.819 -0.712 17 H ARG 3 H ARG 3 13.457 -5.598 -9.067 18 HA ARG 3 HA ARG 3 11.235 -6.644 -7.340 19 1HB ARG 3 1HB ARG 3 13.750 -6.907 -6.846 20 2HB ARG 3 2HB ARG 3 13.806 -5.215 -6.408 21 1HG ARG 3 1HG ARG 3 11.997 -7.366 -5.115 22 2HG ARG 3 2HG ARG 3 13.591 -6.914 -4.529 23 1HD ARG 3 1HD ARG 3 12.786 -4.559 -4.056 24 2HD ARG 3 2HD ARG 3 11.168 -5.005 -4.623 25 HE ARG 3 HE ARG 3 11.962 -6.890 -2.533 26 1HH1 ARG 3 1HH1 ARG 3 10.921 -3.509 -2.903 27 2HH1 ARG 3 2HH1 ARG 3 10.218 -3.526 -1.208 28 1HH2 ARG 3 2HH2 ARG 3 11.128 -6.794 -0.620 29 2HH2 ARG 3 1HH2 ARG 3 10.328 -5.260 -0.007 30 H LEU 4 H LEU 4 9.521 -5.379 -7.410 31 HA LEU 4 HA LEU 4 9.475 -2.458 -7.715 32 1HB LEU 4 1HB LEU 4 7.238 -4.373 -6.861 33 2HB LEU 4 2HB LEU 4 7.043 -2.684 -7.283 34 HG LEU 4 HG LEU 4 7.973 -4.885 -9.211 35 1HD1 LEU 4 2HD1 LEU 4 5.571 -5.041 -8.544 36 2HD1 LEU 4 1HD1 LEU 4 5.303 -3.339 -8.988 37 3HD1 LEU 4 3HD1 LEU 4 5.717 -4.538 -10.243 38 1HD2 LEU 4 3HD2 LEU 4 7.424 -1.902 -9.821 39 2HD2 LEU 4 2HD2 LEU 4 8.995 -2.729 -9.945 40 3HD2 LEU 4 1HD2 LEU 4 7.676 -3.172 -11.041 41 HA PRO 5 HA PRO 5 9.870 -1.341 -3.166 42 1HB PRO 5 1HB PRO 5 8.512 1.162 -4.333 43 2HB PRO 5 2HB PRO 5 9.852 1.069 -3.165 44 1HG PRO 5 2HG PRO 5 10.398 1.640 -5.748 45 2HG PRO 5 1HG PRO 5 11.432 0.456 -4.911 46 1HD PRO 5 1HD PRO 5 9.114 -0.114 -6.850 47 2HD PRO 5 2HD PRO 5 10.738 -0.864 -6.777 48 H GLN 6 H GLN 6 8.286 -0.480 -1.460 49 HA GLN 6 HA GLN 6 5.536 -1.592 -1.804 50 1HB GLN 6 1HB GLN 6 7.254 -1.210 0.445 51 2HB GLN 6 2HB GLN 6 6.082 0.026 0.684 52 1HG GLN 6 2HG GLN 6 5.645 -3.007 0.376 53 2HG GLN 6 1HG GLN 6 5.553 -2.089 1.864 54 1HE2 GLN 6 2HE2 GLN 6 2.099 -2.734 0.102 55 2HE2 GLN 6 1HE2 GLN 6 3.620 -3.756 0.100 56 H CYS 7 H CYS 7 3.759 -0.391 -1.702 57 HA CYS 7 HA CYS 7 3.806 2.244 -3.133 58 1HB CYS 7 1HB CYS 7 1.442 0.547 -2.146 59 2HB CYS 7 2HB CYS 7 1.245 2.092 -2.992 60 H GLN 8 H GLN 8 2.705 4.112 -2.490 61 HA GLN 8 HA GLN 8 2.571 4.676 0.518 62 1HB GLN 8 1HB GLN 8 3.165 6.969 0.135 63 2HB GLN 8 2HB GLN 8 4.347 5.937 -0.648 64 1HG GLN 8 1HG GLN 8 3.050 6.396 -2.894 65 2HG GLN 8 2HG GLN 8 2.138 7.600 -2.016 66 1HE2 GLN 8 2HE2 GLN 8 5.881 8.582 -3.271 67 2HE2 GLN 8 1HE2 GLN 8 5.132 6.935 -3.587 68 H GLY 9 H GLY 9 0.770 5.104 -2.514 69 1HA GLY 9 1HA GLY 9 -1.838 5.206 -2.209 70 2HA GLY 9 2HA GLY 9 -1.561 6.431 -0.976 71 H ASP 10 H ASP 10 -1.527 5.743 -4.360 72 HA ASP 10 HA ASP 10 -1.385 6.983 -6.315 73 1HB ASP 10 1HB ASP 10 -2.953 8.628 -5.132 74 2HB ASP 10 2HB ASP 10 -1.549 9.614 -4.734 75 H ASP 11 H ASP 11 0.595 6.199 -6.753 76 HA ASP 11 HA ASP 11 3.041 7.239 -5.380 77 1HB ASP 11 2HB ASP 11 2.402 4.795 -7.165 78 2HB ASP 11 1HB ASP 11 4.050 5.190 -6.743 79 H GLN 12 H GLN 12 5.029 7.497 -6.409 80 HA GLN 12 HA GLN 12 5.054 9.033 -9.009 81 1HB GLN 12 2HB GLN 12 7.369 8.261 -7.137 82 2HB GLN 12 1HB GLN 12 7.544 9.247 -8.581 83 1HG GLN 12 1HG GLN 12 5.912 10.011 -6.072 84 2HG GLN 12 2HG GLN 12 7.517 10.568 -6.472 85 1HE2 GLN 12 2HE2 GLN 12 4.394 12.561 -8.136 86 2HE2 GLN 12 1HE2 GLN 12 4.177 11.166 -6.961 87 H GLU 13 H GLU 13 6.394 5.865 -7.834 88 HA GLU 13 HA GLU 13 6.624 4.992 -10.757 89 1HB GLU 13 1HB GLU 13 8.557 3.618 -10.174 90 2HB GLU 13 2HB GLU 13 8.854 5.306 -9.893 91 1HG GLU 13 1HG GLU 13 8.603 4.944 -7.387 92 2HG GLU 13 2HG GLU 13 8.188 3.255 -7.665 93 H LYS 14 H LYS 14 6.616 2.714 -11.047 94 HA LYS 14 HA LYS 14 4.253 1.406 -10.079 95 1HB LYS 14 1HB LYS 14 5.374 0.939 -12.265 96 2HB LYS 14 2HB LYS 14 6.670 0.064 -11.440 97 1HG LYS 14 1HG LYS 14 5.038 -1.652 -10.634 98 2HG LYS 14 2HG LYS 14 3.692 -0.735 -11.289 99 1HD LYS 14 2HD LYS 14 4.636 -1.020 -13.627 100 2HD LYS 14 1HD LYS 14 5.964 -1.980 -12.958 101 1HE LYS 14 2HE LYS 14 4.285 -3.671 -12.061 102 2HE LYS 14 1HE LYS 14 2.956 -2.707 -12.722 103 1HZ LYS 14 1HZ LYS 14 5.138 -3.948 -14.331 104 2HZ LYS 14 3HZ LYS 14 3.584 -4.495 -14.219 105 3HZ LYS 14 2HZ LYS 14 3.899 -3.047 -14.950 106 H CYS 15 H CYS 15 3.845 0.026 -8.403 107 HA CYS 15 HA CYS 15 6.031 -0.871 -6.494 108 1HB CYS 15 1HB CYS 15 5.086 0.498 -4.625 109 2HB CYS 15 2HB CYS 15 5.587 1.555 -5.960 110 H LEU 16 H LEU 16 5.090 -1.861 -4.551 111 HA LEU 16 HA LEU 16 3.006 -3.926 -5.267 112 1HB LEU 16 1HB LEU 16 4.722 -3.546 -2.729 113 2HB LEU 16 2HB LEU 16 3.593 -4.863 -2.942 114 HG LEU 16 HG LEU 16 6.033 -4.379 -4.748 115 1HD1 LEU 16 1HD2 LEU 16 6.721 -4.908 -2.415 116 2HD1 LEU 16 3HD2 LEU 16 5.691 -6.360 -2.406 117 3HD1 LEU 16 2HD2 LEU 16 7.099 -6.262 -3.497 118 1HD2 LEU 16 2HD1 LEU 16 4.124 -6.818 -4.567 119 2HD2 LEU 16 3HD1 LEU 16 4.265 -5.699 -5.945 120 3HD2 LEU 16 1HD1 LEU 16 5.625 -6.756 -5.530 121 H CYS 17 H CYS 17 0.967 -3.360 -4.989 122 HA CYS 17 HA CYS 17 0.030 -1.442 -2.820 123 1HB CYS 17 1HB CYS 17 -0.710 -1.361 -5.333 124 2HB CYS 17 2HB CYS 17 -1.753 -2.750 -4.953 125 H ASN 18 H ASN 18 0.226 -2.628 -0.992 126 HA ASN 18 HA ASN 18 -0.087 -4.197 0.694 127 1HB ASN 18 1HB ASN 18 -2.529 -4.224 0.208 128 2HB ASN 18 2HB ASN 18 -2.312 -5.475 -0.991 129 1HD2 ASN 18 1HD2 ASN 18 -2.718 -8.006 1.451 130 2HD2 ASN 18 2HD2 ASN 18 -3.177 -7.261 -0.162 131 H LYS 19 H LYS 19 -0.682 -6.375 -1.985 132 HA LYS 19 HA LYS 19 2.176 -7.046 -2.367 133 1HB LYS 19 1HB LYS 19 1.968 -9.540 -2.028 134 2HB LYS 19 2HB LYS 19 2.026 -8.583 -0.570 135 1HG LYS 19 2HG LYS 19 -0.347 -8.887 -0.101 136 2HG LYS 19 1HG LYS 19 -0.670 -9.592 -1.673 137 1HD LYS 19 1HD LYS 19 0.826 -11.565 -1.081 138 2HD LYS 19 2HD LYS 19 1.144 -10.837 0.499 139 1HE LYS 19 1HE LYS 19 -1.340 -10.953 1.051 140 2HE LYS 19 2HE LYS 19 -1.656 -11.684 -0.529 141 1HZ LYS 19 2HZ LYS 19 -0.212 -13.548 0.112 142 2HZ LYS 19 1HZ LYS 19 0.076 -12.866 1.589 143 3HZ LYS 19 3HZ LYS 19 -1.449 -13.363 1.192 144 H ASP 20 H ASP 20 0.552 -5.784 -4.036 145 HA ASP 20 HA ASP 20 0.134 -7.741 -6.355 146 1HB ASP 20 1HB ASP 20 -1.749 -5.445 -5.447 147 2HB ASP 20 2HB ASP 20 -1.902 -6.344 -6.942 148 H GLU 21 H GLU 21 1.354 -7.089 -8.051 149 HA GLU 21 HA GLU 21 2.793 -4.585 -8.177 150 1HB GLU 21 1HB GLU 21 3.476 -5.284 -10.450 151 2HB GLU 21 2HB GLU 21 3.678 -6.508 -9.228 152 1HG GLU 21 1HG GLU 21 3.025 -7.709 -11.115 153 2HG GLU 21 2HG GLU 21 1.587 -7.707 -10.121 154 H CYS 22 H CYS 22 2.235 -2.664 -8.732 155 HA CYS 22 HA CYS 22 -0.404 -2.072 -10.164 156 1HB CYS 22 1HB CYS 22 -0.727 -2.450 -7.695 157 2HB CYS 22 2HB CYS 22 0.339 -1.061 -7.364 158 HA PRO 23 HA PRO 23 2.538 1.144 -11.761 159 1HB PRO 23 1HB PRO 23 -0.021 2.029 -13.202 160 2HB PRO 23 2HB PRO 23 1.641 1.893 -13.824 161 1HG PRO 23 2HG PRO 23 -0.162 -0.072 -14.376 162 2HG PRO 23 1HG PRO 23 1.498 -0.527 -13.916 163 1HD PRO 23 1HD PRO 23 -1.007 -0.520 -12.138 164 2HD PRO 23 2HD PRO 23 0.297 -1.742 -12.272 165 HA PRO 24 HA PRO 24 1.886 4.868 -9.346 166 1HB PRO 24 1HB PRO 24 2.716 6.979 -11.055 167 2HB PRO 24 2HB PRO 24 3.743 5.857 -10.159 168 1HG PRO 24 2HG PRO 24 2.863 5.626 -13.079 169 2HG PRO 24 1HG PRO 24 4.510 5.467 -12.409 170 1HD PRO 24 2HD PRO 24 3.136 3.183 -12.896 171 2HD PRO 24 1HD PRO 24 3.976 3.313 -11.409 172 H GLY 25 H GLY 25 0.337 6.209 -8.727 173 1HA GLY 25 1HA GLY 25 -1.660 7.664 -8.981 174 2HA GLY 25 2HA GLY 25 -1.914 7.108 -10.614 175 H GLN 26 H GLN 26 -1.754 4.313 -10.159 176 HA GLN 26 HA GLN 26 -4.532 3.758 -9.668 177 1HB GLN 26 1HB GLN 26 -2.219 1.731 -9.723 178 2HB GLN 26 2HB GLN 26 -3.902 1.337 -9.960 179 1HG GLN 26 2HG GLN 26 -2.179 3.058 -11.858 180 2HG GLN 26 1HG GLN 26 -2.498 1.355 -12.038 181 1HE2 GLN 26 2HE2 GLN 26 -5.669 1.926 -13.620 182 2HE2 GLN 26 1HE2 GLN 26 -4.396 0.730 -13.056 183 H CYS 27 H CYS 27 -1.799 2.975 -7.421 184 HA CYS 27 HA CYS 27 -3.328 1.231 -5.734 185 1HB CYS 27 1HB CYS 27 -0.837 1.279 -5.834 186 2HB CYS 27 2HB CYS 27 -0.813 2.826 -4.954 187 NH1 ARG 28 NH1 ARG 28 -5.907 7.482 -6.503 188 NH2 ARG 28 NH2 ARG 28 -7.025 6.771 -8.351 189 H ARG 28 H ARG 28 -4.868 1.587 -4.334 190 HA ARG 28 HA ARG 28 -5.223 4.272 -2.914 191 1HB ARG 28 1HB ARG 28 -7.284 2.030 -3.429 192 2HB ARG 28 2HB ARG 28 -7.608 3.593 -2.703 193 1HG ARG 28 1HG ARG 28 -6.834 3.044 -5.596 194 2HG ARG 28 2HG ARG 28 -8.409 3.533 -4.996 195 1HD ARG 28 2HD ARG 28 -7.516 5.800 -4.352 196 2HD ARG 28 1HD ARG 28 -5.877 5.307 -4.828 197 HE ARG 28 HE ARG 28 -7.852 4.938 -7.018 198 1HH1 ARG 28 2HH1 ARG 28 -5.681 7.323 -5.515 199 2HH1 ARG 28 1HH1 ARG 28 -5.575 8.252 -7.094 200 1HH2 ARG 28 1HH2 ARG 28 -7.651 6.075 -8.772 201 2HH2 ARG 28 2HH2 ARG 28 -6.616 7.590 -8.814 202 H PHE 29 H PHE 29 -5.670 4.342 -0.750 203 HA PHE 29 HA PHE 29 -4.959 1.858 0.939 204 1HB PHE 29 2HB PHE 29 -3.909 4.733 1.148 205 2HB PHE 29 1HB PHE 29 -4.042 3.740 2.563 206 HD1 PHE 29 HD1 PHE 29 -2.642 3.334 -0.982 207 HD2 PHE 29 HD2 PHE 29 -2.110 2.590 3.229 208 HE1 PHE 29 HE1 PHE 29 -0.479 2.291 -1.428 209 HE2 PHE 29 HE2 PHE 29 0.074 1.569 2.753 210 HZ PHE 29 HZ PHE 29 0.888 1.414 0.420 211 HA PRO 30 HA PRO 30 -9.107 3.465 2.478 212 1HB PRO 30 1HB PRO 30 -10.402 1.043 2.796 213 2HB PRO 30 2HB PRO 30 -10.230 1.856 1.237 214 1HG PRO 30 1HG PRO 30 -8.494 -0.402 2.345 215 2HG PRO 30 2HG PRO 30 -9.252 -0.321 0.768 216 1HD PRO 30 1HD PRO 30 -6.605 0.401 1.209 217 2HD PRO 30 2HD PRO 30 -7.577 1.231 -0.040 218 NH1 ARG 31 NH1 ARG 31 -12.886 6.110 8.303 219 NH2 ARG 31 NH2 ARG 31 -13.983 6.687 6.400 220 H ARG 31 H ARG 31 -10.003 3.457 4.508 221 HA ARG 31 HA ARG 31 -8.031 3.308 6.637 222 1HB ARG 31 1HB ARG 31 -11.021 4.084 6.687 223 2HB ARG 31 2HB ARG 31 -9.948 4.292 8.057 224 1HG ARG 31 1HG ARG 31 -8.453 5.804 6.742 225 2HG ARG 31 2HG ARG 31 -9.502 5.675 5.341 226 1HD ARG 31 1HD ARG 31 -10.344 6.830 8.093 227 2HD ARG 31 2HD ARG 31 -9.816 7.771 6.719 228 HE ARG 31 HE ARG 31 -11.856 7.238 5.449 229 1HH1 ARG 31 2HH1 ARG 31 -11.988 6.023 8.792 230 2HH1 ARG 31 1HH1 ARG 31 -13.814 5.884 8.678 231 1HH2 ARG 31 1HH2 ARG 31 -13.927 7.038 5.437 232 2HH2 ARG 31 2HH2 ARG 31 -14.834 6.420 6.908 233 H GLY 32 H GLY 32 -8.378 2.558 8.801 234 1HA GLY 32 1HA GLY 32 -9.025 1.073 10.536 235 2HA GLY 32 2HA GLY 32 -10.420 0.632 9.580 236 H ASP 33 H ASP 33 -10.462 -1.450 9.222 237 HA ASP 33 HA ASP 33 -7.898 -3.098 8.777 238 1HB ASP 33 2HB ASP 33 -9.272 -3.733 10.838 239 2HB ASP 33 1HB ASP 33 -10.612 -4.157 9.786 240 H ALA 34 H ALA 34 -8.489 -1.655 6.726 241 HA ALA 34 HA ALA 34 -9.522 -3.721 4.703 242 1HB ALA 34 3HB ALA 34 -9.831 -0.659 4.491 243 2HB ALA 34 1HB ALA 34 -10.300 -1.861 3.259 244 3HB ALA 34 2HB ALA 34 -11.133 -1.834 4.827 245 H ASP 35 H ASP 35 -8.044 -4.336 3.440 246 HA ASP 35 HA ASP 35 -5.269 -3.337 3.611 247 1HB ASP 35 1HB ASP 35 -6.408 -5.641 1.913 248 2HB ASP 35 2HB ASP 35 -4.713 -5.216 1.969 249 HA PRO 36 HA PRO 36 -5.123 -0.630 -0.020 250 1HB PRO 36 1HB PRO 36 -2.331 -1.751 -0.538 251 2HB PRO 36 2HB PRO 36 -2.863 -0.064 -0.490 252 1HG PRO 36 2HG PRO 36 -1.587 -1.151 1.658 253 2HG PRO 36 1HG PRO 36 -2.982 -0.074 1.912 254 1HD PRO 36 1HD PRO 36 -2.939 -3.130 2.093 255 2HD PRO 36 2HD PRO 36 -3.769 -1.918 3.111 256 OH TYR 37 OH TYR 37 -10.741 2.241 -3.073 257 H TYR 37 H TYR 37 -5.968 -0.785 -1.955 258 HA TYR 37 HA TYR 37 -5.663 -3.345 -3.627 259 1HB TYR 37 2HB TYR 37 -7.935 -3.104 -4.400 260 2HB TYR 37 1HB TYR 37 -7.889 -3.230 -2.672 261 HD1 TYR 37 HD1 TYR 37 -8.598 -0.919 -5.513 262 HD2 TYR 37 HD2 TYR 37 -8.630 -1.324 -1.236 263 HE1 TYR 37 HE1 TYR 37 -9.902 1.149 -5.323 264 HE2 TYR 37 HE2 TYR 37 -9.946 0.736 -1.047 265 HH TYR 37 HH TYR 37 -10.905 2.426 -2.146 266 H CYS 38 H CYS 38 -5.362 -3.189 -5.774 267 HA CYS 38 HA CYS 38 -4.302 -0.595 -6.872 268 1HB CYS 38 1HB CYS 38 -3.131 -2.807 -7.231 269 2HB CYS 38 2HB CYS 38 -4.461 -3.311 -8.305 270 H GLU 39 H GLU 39 -5.758 0.811 -7.568 271 HA GLU 39 HA GLU 39 -8.386 -0.042 -8.855 272 1HB GLU 39 1HB GLU 39 -8.336 1.601 -6.926 273 2HB GLU 39 2HB GLU 39 -7.473 2.753 -7.934 274 1HG GLU 39 1HG GLU 39 -9.425 2.783 -9.556 275 2HG GLU 39 2HG GLU 39 -10.280 1.616 -8.548 Start of MODEL 8 Raw file had 275 H/Q atoms Start of MODEL 8 1 1H ALA 1 3H ALA 1 12.168 -10.544 -14.252 2 2H ALA 1 2H ALA 1 12.727 -11.286 -12.886 3 3H ALA 1 1H ALA 1 11.642 -12.061 -13.862 4 HA ALA 1 HA ALA 1 9.925 -10.476 -13.390 5 1HB ALA 1 2HB ALA 1 10.066 -12.512 -11.962 6 2HB ALA 1 1HB ALA 1 11.188 -11.694 -10.841 7 3HB ALA 1 3HB ALA 1 9.506 -11.132 -10.999 8 HA PRO 2 HA PRO 2 11.662 -6.461 -12.077 9 1HB PRO 2 1HB PRO 2 9.379 -4.930 -11.802 10 2HB PRO 2 2HB PRO 2 9.969 -5.532 -13.354 11 1HG PRO 2 1HG PRO 2 7.768 -6.741 -11.605 12 2HG PRO 2 2HG PRO 2 7.717 -6.416 -13.354 13 1HD PRO 2 1HD PRO 2 8.318 -8.929 -12.322 14 2HD PRO 2 2HD PRO 2 9.042 -8.357 -13.853 15 NH1 ARG 3 NH1 ARG 3 17.849 -6.885 -5.352 16 NH2 ARG 3 NH2 ARG 3 17.253 -8.929 -6.150 17 H ARG 3 H ARG 3 12.436 -5.680 -10.226 18 HA ARG 3 HA ARG 3 11.324 -6.551 -7.556 19 1HB ARG 3 2HB ARG 3 13.760 -6.777 -8.135 20 2HB ARG 3 1HB ARG 3 13.917 -5.027 -8.218 21 1HG ARG 3 2HG ARG 3 13.243 -4.859 -5.790 22 2HG ARG 3 1HG ARG 3 13.023 -6.599 -5.701 23 1HD ARG 3 2HD ARG 3 15.706 -5.191 -6.343 24 2HD ARG 3 1HD ARG 3 15.210 -5.727 -4.735 25 HE ARG 3 HE ARG 3 15.044 -8.051 -6.470 26 1HH1 ARG 3 1HH1 ARG 3 17.561 -5.926 -5.130 27 2HH1 ARG 3 2HH1 ARG 3 18.783 -7.291 -5.227 28 1HH2 ARG 3 2HH2 ARG 3 16.515 -9.528 -6.536 29 2HH2 ARG 3 1HH2 ARG 3 18.228 -9.193 -5.971 30 H LEU 4 H LEU 4 9.496 -5.342 -7.311 31 HA LEU 4 HA LEU 4 9.410 -2.422 -7.871 32 1HB LEU 4 1HB LEU 4 7.228 -4.363 -6.952 33 2HB LEU 4 2HB LEU 4 6.995 -2.690 -7.415 34 HG LEU 4 HG LEU 4 7.972 -4.916 -9.293 35 1HD1 LEU 4 3HD1 LEU 4 5.578 -5.111 -8.647 36 2HD1 LEU 4 1HD1 LEU 4 5.271 -3.421 -9.109 37 3HD1 LEU 4 2HD1 LEU 4 5.718 -4.623 -10.351 38 1HD2 LEU 4 2HD2 LEU 4 7.376 -1.960 -9.974 39 2HD2 LEU 4 3HD2 LEU 4 8.959 -2.767 -10.079 40 3HD2 LEU 4 1HD2 LEU 4 7.647 -3.253 -11.163 41 HA PRO 5 HA PRO 5 9.828 -1.148 -3.373 42 1HB PRO 5 1HB PRO 5 8.473 1.309 -4.633 43 2HB PRO 5 2HB PRO 5 9.817 1.260 -3.467 44 1HG PRO 5 1HG PRO 5 10.348 1.734 -6.080 45 2HG PRO 5 2HG PRO 5 11.392 0.594 -5.193 46 1HD PRO 5 1HD PRO 5 9.081 -0.074 -7.106 47 2HD PRO 5 2HD PRO 5 10.708 -0.813 -6.995 48 H GLN 6 H GLN 6 8.282 -0.292 -1.714 49 HA GLN 6 HA GLN 6 5.448 -1.306 -2.109 50 1HB GLN 6 1HB GLN 6 6.793 -2.035 -0.119 51 2HB GLN 6 2HB GLN 6 6.852 -0.381 0.465 52 1HG GLN 6 2HG GLN 6 5.167 -1.520 1.715 53 2HG GLN 6 1HG GLN 6 4.308 -0.411 0.668 54 1HE2 GLN 6 2HE2 GLN 6 2.299 -3.179 -0.449 55 2HE2 GLN 6 1HE2 GLN 6 2.484 -1.386 -0.111 56 H CYS 7 H CYS 7 3.820 -0.025 -2.181 57 HA CYS 7 HA CYS 7 4.108 2.876 -2.806 58 1HB CYS 7 1HB CYS 7 1.848 0.905 -3.065 59 2HB CYS 7 2HB CYS 7 1.362 2.551 -2.697 60 H GLN 8 H GLN 8 2.982 4.575 -1.878 61 HA GLN 8 HA GLN 8 2.397 4.413 1.135 62 1HB GLN 8 1HB GLN 8 3.679 6.748 -0.427 63 2HB GLN 8 2HB GLN 8 3.107 6.850 1.237 64 1HG GLN 8 2HG GLN 8 4.720 5.084 1.967 65 2HG GLN 8 1HG GLN 8 5.309 4.888 0.326 66 1HE2 GLN 8 2HE2 GLN 8 7.419 7.813 0.532 67 2HE2 GLN 8 1HE2 GLN 8 6.708 6.499 -0.535 68 H GLY 9 H GLY 9 1.478 6.161 -1.899 69 1HA GLY 9 1HA GLY 9 -1.312 6.012 -1.608 70 2HA GLY 9 2HA GLY 9 -0.940 7.424 -0.618 71 H ASP 10 H ASP 10 -1.170 6.193 -3.831 72 HA ASP 10 HA ASP 10 -1.140 7.123 -5.968 73 1HB ASP 10 1HB ASP 10 -2.764 8.757 -4.932 74 2HB ASP 10 2HB ASP 10 -1.439 9.882 -4.647 75 H ASP 11 H ASP 11 0.903 6.355 -6.311 76 HA ASP 11 HA ASP 11 3.313 8.006 -5.545 77 1HB ASP 11 1HB ASP 11 2.895 5.025 -6.273 78 2HB ASP 11 2HB ASP 11 4.471 5.723 -5.983 79 H GLN 12 H GLN 12 5.219 7.925 -6.808 80 HA GLN 12 HA GLN 12 4.804 8.782 -9.644 81 1HB GLN 12 1HB GLN 12 7.391 8.518 -7.980 82 2HB GLN 12 2HB GLN 12 7.325 9.125 -9.632 83 1HG GLN 12 1HG GLN 12 5.816 11.006 -8.942 84 2HG GLN 12 2HG GLN 12 5.841 10.450 -7.277 85 1HE2 GLN 12 2HE2 GLN 12 9.097 11.896 -6.650 86 2HE2 GLN 12 1HE2 GLN 12 7.754 10.805 -6.034 87 H GLU 13 H GLU 13 6.357 5.898 -8.141 88 HA GLU 13 HA GLU 13 6.862 4.760 -10.956 89 1HB GLU 13 1HB GLU 13 8.237 4.027 -8.283 90 2HB GLU 13 2HB GLU 13 8.571 3.291 -9.839 91 1HG GLU 13 1HG GLU 13 9.384 5.471 -10.779 92 2HG GLU 13 2HG GLU 13 9.085 6.266 -9.237 93 H LYS 14 H LYS 14 6.899 2.381 -11.000 94 HA LYS 14 HA LYS 14 4.226 1.277 -10.267 95 1HB LYS 14 1HB LYS 14 5.324 0.740 -12.452 96 2HB LYS 14 2HB LYS 14 6.622 -0.116 -11.616 97 1HG LYS 14 2HG LYS 14 4.945 -1.762 -10.700 98 2HG LYS 14 1HG LYS 14 3.633 -0.913 -11.484 99 1HD LYS 14 2HD LYS 14 6.000 -2.201 -12.994 100 2HD LYS 14 1HD LYS 14 4.503 -3.043 -12.605 101 1HE LYS 14 1HE LYS 14 3.164 -1.354 -13.926 102 2HE LYS 14 2HE LYS 14 4.654 -0.501 -14.358 103 1HZ LYS 14 3HZ LYS 14 5.429 -2.542 -15.458 104 2HZ LYS 14 1HZ LYS 14 4.030 -3.328 -15.065 105 3HZ LYS 14 2HZ LYS 14 3.991 -2.037 -16.096 106 H CYS 15 H CYS 15 3.796 -0.087 -8.602 107 HA CYS 15 HA CYS 15 5.993 -0.885 -6.642 108 1HB CYS 15 1HB CYS 15 4.905 0.451 -4.858 109 2HB CYS 15 2HB CYS 15 5.182 1.529 -6.234 110 H LEU 16 H LEU 16 5.144 -1.959 -4.768 111 HA LEU 16 HA LEU 16 3.031 -4.060 -5.250 112 1HB LEU 16 1HB LEU 16 4.656 -3.334 -2.727 113 2HB LEU 16 2HB LEU 16 3.532 -4.667 -2.799 114 HG LEU 16 HG LEU 16 6.048 -4.462 -4.562 115 1HD1 LEU 16 1HD1 LEU 16 6.660 -4.574 -2.151 116 2HD1 LEU 16 2HD1 LEU 16 5.637 -6.012 -1.924 117 3HD1 LEU 16 3HD1 LEU 16 7.080 -6.090 -2.970 118 1HD2 LEU 16 3HD2 LEU 16 4.162 -6.861 -4.029 119 2HD2 LEU 16 1HD2 LEU 16 4.312 -5.971 -5.564 120 3HD2 LEU 16 2HD2 LEU 16 5.682 -6.922 -4.960 121 H CYS 17 H CYS 17 0.982 -3.797 -4.699 122 HA CYS 17 HA CYS 17 0.083 -1.522 -2.831 123 1HB CYS 17 1HB CYS 17 -0.664 -1.480 -5.354 124 2HB CYS 17 2HB CYS 17 -1.765 -2.805 -4.916 125 H ASN 18 H ASN 18 0.228 -2.633 -0.988 126 HA ASN 18 HA ASN 18 -0.127 -4.124 0.751 127 1HB ASN 18 1HB ASN 18 -2.573 -4.264 0.155 128 2HB ASN 18 2HB ASN 18 -2.239 -5.620 -0.902 129 1HD2 ASN 18 1HD2 ASN 18 -2.720 -7.820 1.865 130 2HD2 ASN 18 2HD2 ASN 18 -3.051 -7.375 0.116 131 H LYS 19 H LYS 19 -0.602 -6.486 -1.803 132 HA LYS 19 HA LYS 19 2.331 -6.816 -2.246 133 1HB LYS 19 2HB LYS 19 2.525 -9.221 -1.795 134 2HB LYS 19 1HB LYS 19 2.151 -8.311 -0.354 135 1HG LYS 19 1HG LYS 19 -0.353 -9.059 -0.669 136 2HG LYS 19 2HG LYS 19 0.217 -10.104 -1.952 137 1HD LYS 19 1HD LYS 19 0.049 -11.496 -0.049 138 2HD LYS 19 2HD LYS 19 1.777 -11.265 -0.285 139 1HE LYS 19 2HE LYS 19 1.777 -9.510 1.581 140 2HE LYS 19 1HE LYS 19 0.031 -9.717 1.770 141 1HZ LYS 19 3HZ LYS 19 0.437 -12.052 2.365 142 2HZ LYS 19 2HZ LYS 19 2.068 -11.854 2.187 143 3HZ LYS 19 1HZ LYS 19 1.262 -11.035 3.374 144 H ASP 20 H ASP 20 0.493 -5.764 -3.909 145 HA ASP 20 HA ASP 20 0.244 -7.799 -6.197 146 1HB ASP 20 1HB ASP 20 -1.772 -5.611 -5.334 147 2HB ASP 20 2HB ASP 20 -1.898 -6.596 -6.777 148 H GLU 21 H GLU 21 1.437 -7.157 -7.903 149 HA GLU 21 HA GLU 21 2.726 -4.602 -8.123 150 1HB GLU 21 1HB GLU 21 3.474 -5.296 -10.344 151 2HB GLU 21 2HB GLU 21 3.716 -6.525 -9.112 152 1HG GLU 21 1HG GLU 21 1.797 -7.851 -10.015 153 2HG GLU 21 2HG GLU 21 1.477 -6.620 -11.236 154 H CYS 22 H CYS 22 2.138 -2.740 -8.819 155 HA CYS 22 HA CYS 22 -0.505 -2.302 -10.298 156 1HB CYS 22 1HB CYS 22 -0.788 -2.400 -7.790 157 2HB CYS 22 2HB CYS 22 0.278 -0.985 -7.632 158 HA PRO 23 HA PRO 23 2.250 0.883 -12.243 159 1HB PRO 23 1HB PRO 23 -0.397 1.876 -13.408 160 2HB PRO 23 2HB PRO 23 1.145 1.588 -14.231 161 1HG PRO 23 2HG PRO 23 -0.871 -0.223 -14.466 162 2HG PRO 23 1HG PRO 23 0.804 -0.790 -14.270 163 1HD PRO 23 1HD PRO 23 -1.387 -0.634 -12.132 164 2HD PRO 23 2HD PRO 23 -0.188 -1.927 -12.449 165 HA PRO 24 HA PRO 24 2.144 4.626 -9.741 166 1HB PRO 24 2HB PRO 24 2.030 6.212 -12.408 167 2HB PRO 24 1HB PRO 24 3.043 6.541 -10.992 168 1HG PRO 24 2HG PRO 24 4.120 5.234 -13.106 169 2HG PRO 24 1HG PRO 24 4.472 4.681 -11.472 170 1HD PRO 24 2HD PRO 24 2.583 3.406 -13.469 171 2HD PRO 24 1HD PRO 24 3.626 2.648 -12.245 172 H GLY 25 H GLY 25 0.759 5.825 -8.655 173 1HA GLY 25 1HA GLY 25 -1.074 7.312 -8.226 174 2HA GLY 25 2HA GLY 25 -1.632 7.208 -9.860 175 H GLN 26 H GLN 26 -1.975 4.357 -10.003 176 HA GLN 26 HA GLN 26 -4.682 4.044 -9.049 177 1HB GLN 26 2HB GLN 26 -2.633 1.927 -9.957 178 2HB GLN 26 1HB GLN 26 -4.309 1.550 -9.659 179 1HG GLN 26 2HG GLN 26 -5.113 3.013 -11.455 180 2HG GLN 26 1HG GLN 26 -3.507 3.665 -11.727 181 1HE2 GLN 26 2HE2 GLN 26 -4.174 -0.183 -13.131 182 2HE2 GLN 26 1HE2 GLN 26 -5.066 0.394 -11.633 183 H CYS 27 H CYS 27 -1.747 3.202 -7.185 184 HA CYS 27 HA CYS 27 -3.098 1.223 -5.482 185 1HB CYS 27 1HB CYS 27 -0.633 1.290 -5.749 186 2HB CYS 27 2HB CYS 27 -0.555 2.798 -4.798 187 NH1 ARG 28 NH1 ARG 28 -5.546 7.881 -6.129 188 NH2 ARG 28 NH2 ARG 28 -6.568 7.337 -8.085 189 H ARG 28 H ARG 28 -4.774 1.718 -4.315 190 HA ARG 28 HA ARG 28 -5.054 4.356 -2.803 191 1HB ARG 28 1HB ARG 28 -7.179 2.237 -3.534 192 2HB ARG 28 2HB ARG 28 -7.490 3.765 -2.733 193 1HG ARG 28 2HG ARG 28 -6.604 3.355 -5.616 194 2HG ARG 28 1HG ARG 28 -8.169 3.895 -5.045 195 1HD ARG 28 2HD ARG 28 -7.163 6.059 -4.210 196 2HD ARG 28 1HD ARG 28 -5.546 5.502 -4.695 197 HE ARG 28 HE ARG 28 -7.442 5.384 -6.958 198 1HH1 ARG 28 1HH1 ARG 28 -5.194 8.704 -6.630 199 2HH1 ARG 28 2HH1 ARG 28 -5.365 7.634 -5.150 200 1HH2 ARG 28 1HH2 ARG 28 -7.164 6.679 -8.599 201 2HH2 ARG 28 2HH2 ARG 28 -6.147 8.198 -8.450 202 H PHE 29 H PHE 29 -5.658 4.404 -0.680 203 HA PHE 29 HA PHE 29 -4.984 1.887 0.980 204 1HB PHE 29 2HB PHE 29 -4.069 4.806 1.339 205 2HB PHE 29 1HB PHE 29 -3.966 3.615 2.604 206 HD1 PHE 29 HD1 PHE 29 -2.822 4.211 -0.966 207 HD2 PHE 29 HD2 PHE 29 -2.090 2.112 2.722 208 HE1 PHE 29 HE1 PHE 29 -0.776 3.257 -1.907 209 HE2 PHE 29 HE2 PHE 29 -0.019 1.188 1.765 210 HZ PHE 29 HZ PHE 29 0.616 1.727 -0.558 211 HA PRO 30 HA PRO 30 -9.109 3.424 2.602 212 1HB PRO 30 2HB PRO 30 -10.457 1.026 2.780 213 2HB PRO 30 1HB PRO 30 -10.223 1.903 1.257 214 1HG PRO 30 1HG PRO 30 -8.626 -0.474 2.297 215 2HG PRO 30 2HG PRO 30 -9.282 -0.247 0.692 216 1HD PRO 30 1HD PRO 30 -6.631 0.320 1.416 217 2HD PRO 30 2HD PRO 30 -7.450 1.168 0.067 218 NH1 ARG 31 NH1 ARG 31 -10.525 7.993 4.382 219 NH2 ARG 31 NH2 ARG 31 -12.741 7.600 4.693 220 H ARG 31 H ARG 31 -10.006 3.392 4.609 221 HA ARG 31 HA ARG 31 -8.073 3.006 6.771 222 1HB ARG 31 1HB ARG 31 -10.946 4.143 6.717 223 2HB ARG 31 2HB ARG 31 -9.929 4.197 8.140 224 1HG ARG 31 1HG ARG 31 -8.208 5.554 6.994 225 2HG ARG 31 2HG ARG 31 -9.103 5.521 5.486 226 1HD ARG 31 2HD ARG 31 -10.144 6.762 8.116 227 2HD ARG 31 1HD ARG 31 -9.353 7.669 6.847 228 HE ARG 31 HE ARG 31 -12.177 6.647 6.819 229 1HH1 ARG 31 2HH1 ARG 31 -9.571 7.919 4.757 230 2HH1 ARG 31 1HH1 ARG 31 -10.800 8.394 3.479 231 1HH2 ARG 31 1HH2 ARG 31 -13.480 7.229 5.299 232 2HH2 ARG 31 2HH2 ARG 31 -12.862 8.028 3.768 233 H GLY 32 H GLY 32 -8.824 2.406 8.995 234 1HA GLY 32 1HA GLY 32 -9.777 0.972 10.625 235 2HA GLY 32 2HA GLY 32 -10.989 0.494 9.457 236 H ASP 33 H ASP 33 -10.874 -1.538 8.771 237 HA ASP 33 HA ASP 33 -8.216 -3.048 8.670 238 1HB ASP 33 2HB ASP 33 -9.565 -3.821 10.696 239 2HB ASP 33 1HB ASP 33 -10.854 -4.338 9.625 240 H ALA 34 H ALA 34 -8.618 -1.813 6.583 241 HA ALA 34 HA ALA 34 -9.667 -3.865 4.571 242 1HB ALA 34 3HB ALA 34 -10.028 -0.805 4.348 243 2HB ALA 34 2HB ALA 34 -10.443 -2.008 3.099 244 3HB ALA 34 1HB ALA 34 -11.314 -2.006 4.646 245 H ASP 35 H ASP 35 -8.191 -4.429 3.258 246 HA ASP 35 HA ASP 35 -5.425 -3.451 3.519 247 1HB ASP 35 1HB ASP 35 -6.531 -5.665 1.690 248 2HB ASP 35 2HB ASP 35 -4.836 -5.255 1.815 249 HA PRO 36 HA PRO 36 -5.179 -0.595 -0.004 250 1HB PRO 36 1HB PRO 36 -2.367 -1.703 -0.458 251 2HB PRO 36 2HB PRO 36 -2.899 -0.015 -0.372 252 1HG PRO 36 1HG PRO 36 -1.702 -1.173 1.783 253 2HG PRO 36 2HG PRO 36 -3.112 -0.112 2.026 254 1HD PRO 36 1HD PRO 36 -3.060 -3.167 2.092 255 2HD PRO 36 2HD PRO 36 -3.926 -1.998 3.128 256 OH TYR 37 OH TYR 37 -10.567 2.517 -3.122 257 H TYR 37 H TYR 37 -5.881 -0.651 -2.015 258 HA TYR 37 HA TYR 37 -5.648 -3.228 -3.667 259 1HB TYR 37 2HB TYR 37 -7.886 -2.872 -4.503 260 2HB TYR 37 1HB TYR 37 -7.874 -3.023 -2.777 261 HD1 TYR 37 HD1 TYR 37 -8.468 -0.655 -5.593 262 HD2 TYR 37 HD2 TYR 37 -8.533 -1.109 -1.324 263 HE1 TYR 37 HE1 TYR 37 -9.740 1.442 -5.386 264 HE2 TYR 37 HE2 TYR 37 -9.803 0.971 -1.111 265 HH TYR 37 HH TYR 37 -10.728 2.693 -2.192 266 H CYS 38 H CYS 38 -5.285 -3.136 -5.773 267 HA CYS 38 HA CYS 38 -4.266 -0.591 -7.036 268 1HB CYS 38 1HB CYS 38 -3.106 -2.829 -7.351 269 2HB CYS 38 2HB CYS 38 -4.492 -3.379 -8.329 270 H GLU 39 H GLU 39 -5.569 0.701 -8.122 271 HA GLU 39 HA GLU 39 -8.462 0.050 -8.459 272 1HB GLU 39 2HB GLU 39 -7.520 2.191 -7.453 273 2HB GLU 39 1HB GLU 39 -6.940 2.670 -9.042 274 1HG GLU 39 2HG GLU 39 -9.363 2.626 -9.887 275 2HG GLU 39 1HG GLU 39 -9.900 2.136 -8.282 Start of MODEL 9 Raw file had 275 H/Q atoms Start of MODEL 9 1 1H ALA 1 1H ALA 1 18.855 -5.009 -12.307 2 2H ALA 1 2H ALA 1 19.258 -4.262 -10.890 3 3H ALA 1 3H ALA 1 20.161 -5.531 -11.440 4 HA ALA 1 HA ALA 1 18.347 -7.076 -11.153 5 1HB ALA 1 2HB ALA 1 19.946 -6.815 -9.284 6 2HB ALA 1 3HB ALA 1 19.012 -5.456 -8.611 7 3HB ALA 1 1HB ALA 1 18.313 -7.092 -8.648 8 HA PRO 2 HA PRO 2 14.561 -4.350 -11.385 9 1HB PRO 2 1HB PRO 2 12.766 -6.140 -12.492 10 2HB PRO 2 2HB PRO 2 14.057 -5.339 -13.394 11 1HG PRO 2 2HG PRO 2 14.074 -8.164 -12.222 12 2HG PRO 2 1HG PRO 2 14.567 -7.655 -13.854 13 1HD PRO 2 1HD PRO 2 16.392 -8.062 -11.803 14 2HD PRO 2 2HD PRO 2 16.677 -6.825 -13.065 15 NH1 ARG 3 NH1 ARG 3 15.456 -5.728 -1.665 16 NH2 ARG 3 NH2 ARG 3 13.428 -6.088 -0.703 17 H ARG 3 H ARG 3 13.648 -3.835 -9.525 18 HA ARG 3 HA ARG 3 12.052 -5.833 -7.900 19 1HB ARG 3 2HB ARG 3 14.419 -5.760 -6.982 20 2HB ARG 3 1HB ARG 3 14.264 -4.029 -6.700 21 1HG ARG 3 2HG ARG 3 12.343 -4.474 -5.116 22 2HG ARG 3 1HG ARG 3 12.479 -6.208 -5.443 23 1HD ARG 3 2HD ARG 3 14.843 -6.194 -4.502 24 2HD ARG 3 1HD ARG 3 14.701 -4.454 -4.183 25 HE ARG 3 HE ARG 3 12.455 -5.795 -2.878 26 1HH1 ARG 3 2HH1 ARG 3 15.983 -5.526 -2.522 27 2HH1 ARG 3 1HH1 ARG 3 15.841 -5.859 -0.723 28 1HH2 ARG 3 1HH2 ARG 3 12.412 -6.163 -0.822 29 2HH2 ARG 3 2HH2 ARG 3 13.953 -6.194 0.172 30 H LEU 4 H LEU 4 10.111 -4.956 -7.647 31 HA LEU 4 HA LEU 4 9.500 -2.086 -8.013 32 1HB LEU 4 1HB LEU 4 7.707 -4.354 -6.986 33 2HB LEU 4 2HB LEU 4 7.193 -2.739 -7.428 34 HG LEU 4 HG LEU 4 8.352 -4.821 -9.364 35 1HD1 LEU 4 3HD1 LEU 4 6.049 -5.328 -8.503 36 2HD1 LEU 4 1HD1 LEU 4 5.486 -3.716 -9.008 37 3HD1 LEU 4 2HD1 LEU 4 6.007 -4.908 -10.231 38 1HD2 LEU 4 3HD2 LEU 4 8.914 -2.499 -10.192 39 2HD2 LEU 4 2HD2 LEU 4 7.700 -3.282 -11.219 40 3HD2 LEU 4 1HD2 LEU 4 7.200 -2.036 -10.060 41 HA PRO 5 HA PRO 5 9.943 -0.963 -3.474 42 1HB PRO 5 1HB PRO 5 8.131 1.308 -4.482 43 2HB PRO 5 2HB PRO 5 9.549 1.407 -3.417 44 1HG PRO 5 1HG PRO 5 9.794 2.105 -6.024 45 2HG PRO 5 2HG PRO 5 11.074 1.113 -5.280 46 1HD PRO 5 1HD PRO 5 8.770 0.171 -7.073 47 2HD PRO 5 2HD PRO 5 10.498 -0.292 -7.121 48 H GLN 6 H GLN 6 8.315 -0.224 -1.754 49 HA GLN 6 HA GLN 6 5.632 -1.640 -1.992 50 1HB GLN 6 1HB GLN 6 7.092 -2.171 -0.020 51 2HB GLN 6 2HB GLN 6 7.007 -0.500 0.511 52 1HG GLN 6 2HG GLN 6 5.472 -1.782 1.835 53 2HG GLN 6 1HG GLN 6 4.502 -0.749 0.803 54 1HE2 GLN 6 2HE2 GLN 6 2.636 -3.692 -0.068 55 2HE2 GLN 6 1HE2 GLN 6 2.683 -1.912 0.369 56 H CYS 7 H CYS 7 3.865 -0.525 -2.001 57 HA CYS 7 HA CYS 7 3.883 2.202 -3.059 58 1HB CYS 7 1HB CYS 7 1.517 0.448 -2.164 59 2HB CYS 7 2HB CYS 7 1.322 2.020 -2.961 60 H GLN 8 H GLN 8 2.684 4.019 -2.368 61 HA GLN 8 HA GLN 8 2.522 4.457 0.661 62 1HB GLN 8 1HB GLN 8 3.160 6.777 0.383 63 2HB GLN 8 2HB GLN 8 4.375 5.723 -0.321 64 1HG GLN 8 2HG GLN 8 3.432 6.252 -2.648 65 2HG GLN 8 1HG GLN 8 2.290 7.362 -1.922 66 1HE2 GLN 8 2HE2 GLN 8 4.781 9.952 -1.585 67 2HE2 GLN 8 1HE2 GLN 8 3.072 9.396 -1.205 68 H GLY 9 H GLY 9 0.797 5.077 -2.384 69 1HA GLY 9 1HA GLY 9 -1.799 5.254 -2.104 70 2HA GLY 9 2HA GLY 9 -1.509 6.414 -0.812 71 H ASP 10 H ASP 10 -1.617 5.923 -4.194 72 HA ASP 10 HA ASP 10 -1.437 7.233 -6.098 73 1HB ASP 10 1HB ASP 10 -2.878 8.915 -4.842 74 2HB ASP 10 2HB ASP 10 -1.415 9.785 -4.388 75 H ASP 11 H ASP 11 0.467 6.315 -6.577 76 HA ASP 11 HA ASP 11 3.023 7.188 -5.285 77 1HB ASP 11 1HB ASP 11 2.165 4.801 -7.069 78 2HB ASP 11 2HB ASP 11 3.845 5.094 -6.700 79 H GLN 12 H GLN 12 4.943 7.453 -6.340 80 HA GLN 12 HA GLN 12 4.964 8.842 -9.037 81 1HB GLN 12 1HB GLN 12 7.253 8.273 -7.046 82 2HB GLN 12 2HB GLN 12 7.457 9.057 -8.610 83 1HG GLN 12 1HG GLN 12 5.913 10.917 -7.936 84 2HG GLN 12 2HG GLN 12 5.672 10.183 -6.360 85 1HE2 GLN 12 2HE2 GLN 12 8.808 11.450 -5.094 86 2HE2 GLN 12 1HE2 GLN 12 7.335 10.393 -4.800 87 H GLU 13 H GLU 13 6.184 5.760 -7.613 88 HA GLU 13 HA GLU 13 6.924 4.801 -10.446 89 1HB GLU 13 1HB GLU 13 8.070 3.825 -7.741 90 2HB GLU 13 2HB GLU 13 8.497 3.199 -9.322 91 1HG GLU 13 2HG GLU 13 9.467 5.408 -10.013 92 2HG GLU 13 1HG GLU 13 9.079 6.089 -8.436 93 H LYS 14 H LYS 14 6.850 2.452 -10.665 94 HA LYS 14 HA LYS 14 4.132 1.363 -10.031 95 1HB LYS 14 1HB LYS 14 5.216 0.991 -12.272 96 2HB LYS 14 2HB LYS 14 6.474 0.011 -11.512 97 1HG LYS 14 1HG LYS 14 4.720 -1.643 -10.746 98 2HG LYS 14 2HG LYS 14 3.455 -0.632 -11.440 99 1HD LYS 14 1HD LYS 14 4.446 -0.936 -13.737 100 2HD LYS 14 2HD LYS 14 5.728 -1.946 -13.054 101 1HE LYS 14 1HE LYS 14 4.005 -3.614 -12.239 102 2HE LYS 14 2HE LYS 14 2.701 -2.601 -12.877 103 1HZ LYS 14 2HZ LYS 14 4.861 -3.841 -14.516 104 2HZ LYS 14 3HZ LYS 14 3.298 -4.365 -14.418 105 3HZ LYS 14 1HZ LYS 14 3.638 -2.904 -15.110 106 H CYS 15 H CYS 15 3.734 0.158 -8.261 107 HA CYS 15 HA CYS 15 5.982 -1.050 -6.586 108 1HB CYS 15 1HB CYS 15 5.193 0.339 -4.619 109 2HB CYS 15 2HB CYS 15 5.739 1.372 -5.957 110 H LEU 16 H LEU 16 5.151 -2.015 -4.619 111 HA LEU 16 HA LEU 16 3.050 -4.063 -5.200 112 1HB LEU 16 2HB LEU 16 4.761 -3.498 -2.697 113 2HB LEU 16 1HB LEU 16 3.655 -4.835 -2.782 114 HG LEU 16 HG LEU 16 6.003 -4.505 -4.747 115 1HD1 LEU 16 1HD2 LEU 16 6.867 -4.640 -2.413 116 2HD1 LEU 16 3HD2 LEU 16 5.909 -6.108 -2.106 117 3HD1 LEU 16 2HD2 LEU 16 7.238 -6.132 -3.298 118 1HD2 LEU 16 1HD1 LEU 16 4.261 -6.971 -4.057 119 2HD2 LEU 16 2HD1 LEU 16 4.195 -6.047 -5.576 120 3HD2 LEU 16 3HD1 LEU 16 5.659 -6.960 -5.163 121 H CYS 17 H CYS 17 0.982 -3.585 -4.940 122 HA CYS 17 HA CYS 17 -0.005 -1.626 -2.811 123 1HB CYS 17 1HB CYS 17 -0.681 -1.516 -5.361 124 2HB CYS 17 2HB CYS 17 -1.807 -2.838 -4.971 125 H ASN 18 H ASN 18 0.058 -2.811 -1.016 126 HA ASN 18 HA ASN 18 -0.414 -4.372 0.657 127 1HB ASN 18 1HB ASN 18 -2.763 -4.713 -0.231 128 2HB ASN 18 2HB ASN 18 -2.180 -5.997 -1.252 129 1HD2 ASN 18 1HD2 ASN 18 -3.351 -7.977 1.463 130 2HD2 ASN 18 2HD2 ASN 18 -3.992 -6.823 0.176 131 H LYS 19 H LYS 19 -0.559 -6.736 -1.892 132 HA LYS 19 HA LYS 19 2.440 -6.932 -2.206 133 1HB LYS 19 2HB LYS 19 2.571 -9.353 -1.818 134 2HB LYS 19 1HB LYS 19 2.099 -8.497 -0.371 135 1HG LYS 19 1HG LYS 19 -0.331 -9.175 -0.771 136 2HG LYS 19 2HG LYS 19 0.162 -10.111 -2.169 137 1HD LYS 19 2HD LYS 19 1.156 -10.628 0.723 138 2HD LYS 19 1HD LYS 19 -0.229 -11.390 -0.019 139 1HE LYS 19 2HE LYS 19 1.421 -13.034 -0.246 140 2HE LYS 19 1HE LYS 19 1.322 -12.347 -1.864 141 1HZ LYS 19 1HZ LYS 19 3.397 -11.698 0.184 142 2HZ LYS 19 2HZ LYS 19 3.611 -12.644 -1.153 143 3HZ LYS 19 3HZ LYS 19 3.328 -11.026 -1.323 144 H ASP 20 H ASP 20 0.562 -5.900 -3.988 145 HA ASP 20 HA ASP 20 0.630 -7.878 -6.334 146 1HB ASP 20 1HB ASP 20 -1.702 -6.048 -5.427 147 2HB ASP 20 2HB ASP 20 -1.651 -6.935 -6.937 148 H GLU 21 H GLU 21 1.681 -7.022 -8.017 149 HA GLU 21 HA GLU 21 2.779 -4.398 -8.088 150 1HB GLU 21 1HB GLU 21 3.545 -4.898 -10.323 151 2HB GLU 21 2HB GLU 21 3.795 -6.260 -9.250 152 1HG GLU 21 1HG GLU 21 1.801 -7.442 -10.316 153 2HG GLU 21 2HG GLU 21 1.577 -6.073 -11.401 154 H CYS 22 H CYS 22 2.156 -2.501 -8.714 155 HA CYS 22 HA CYS 22 -0.512 -2.059 -10.143 156 1HB CYS 22 1HB CYS 22 -0.808 -2.319 -7.655 157 2HB CYS 22 2HB CYS 22 0.195 -0.864 -7.409 158 HA PRO 23 HA PRO 23 2.075 1.226 -12.005 159 1HB PRO 23 1HB PRO 23 -0.608 2.463 -12.834 160 2HB PRO 23 2HB PRO 23 0.826 2.133 -13.828 161 1HG PRO 23 2HG PRO 23 -1.298 0.465 -13.979 162 2HG PRO 23 1HG PRO 23 0.336 -0.236 -13.906 163 1HD PRO 23 1HD PRO 23 -1.656 0.083 -11.572 164 2HD PRO 23 2HD PRO 23 -0.718 -1.331 -12.071 165 HA PRO 24 HA PRO 24 2.156 5.073 -9.453 166 1HB PRO 24 1HB PRO 24 2.277 6.538 -12.173 167 2HB PRO 24 2HB PRO 24 3.251 6.830 -10.722 168 1HG PRO 24 2HG PRO 24 4.323 5.400 -12.761 169 2HG PRO 24 1HG PRO 24 4.565 4.866 -11.103 170 1HD PRO 24 2HD PRO 24 2.612 3.705 -13.136 171 2HD PRO 24 1HD PRO 24 3.624 2.873 -11.932 172 H GLY 25 H GLY 25 0.560 6.134 -8.506 173 1HA GLY 25 1HA GLY 25 -1.440 7.549 -8.336 174 2HA GLY 25 2HA GLY 25 -1.848 7.280 -10.000 175 H GLN 26 H GLN 26 -1.927 4.531 -10.218 176 HA GLN 26 HA GLN 26 -4.543 3.947 -9.354 177 1HB GLN 26 1HB GLN 26 -2.549 2.675 -11.050 178 2HB GLN 26 2HB GLN 26 -2.946 1.441 -9.912 179 1HG GLN 26 1HG GLN 26 -5.440 1.883 -10.394 180 2HG GLN 26 2HG GLN 26 -4.929 3.016 -11.641 181 1HE2 GLN 26 2HE2 GLN 26 -3.844 0.317 -13.854 182 2HE2 GLN 26 1HE2 GLN 26 -3.597 2.080 -13.401 183 H CYS 27 H CYS 27 -1.687 3.126 -7.399 184 HA CYS 27 HA CYS 27 -3.117 1.131 -5.737 185 1HB CYS 27 1HB CYS 27 -0.648 1.118 -5.914 186 2HB CYS 27 2HB CYS 27 -0.550 2.675 -5.052 187 NH1 ARG 28 NH1 ARG 28 -5.478 7.777 -6.269 188 NH2 ARG 28 NH2 ARG 28 -6.658 7.279 -8.148 189 H ARG 28 H ARG 28 -4.650 1.559 -4.362 190 HA ARG 28 HA ARG 28 -4.900 4.254 -2.929 191 1HB ARG 28 1HB ARG 28 -7.059 2.151 -3.605 192 2HB ARG 28 2HB ARG 28 -7.340 3.682 -2.800 193 1HG ARG 28 2HG ARG 28 -6.475 3.284 -5.702 194 2HG ARG 28 1HG ARG 28 -8.055 3.777 -5.119 195 1HD ARG 28 1HD ARG 28 -7.079 5.956 -4.255 196 2HD ARG 28 2HD ARG 28 -5.468 5.445 -4.805 197 HE ARG 28 HE ARG 28 -7.507 5.347 -6.974 198 1HH1 ARG 28 2HH1 ARG 28 -5.231 7.516 -5.308 199 2HH1 ARG 28 1HH1 ARG 28 -5.141 8.594 -6.791 200 1HH2 ARG 28 2HH2 ARG 28 -7.310 6.642 -8.620 201 2HH2 ARG 28 1HH2 ARG 28 -6.239 8.130 -8.537 202 H PHE 29 H PHE 29 -5.450 4.307 -0.782 203 HA PHE 29 HA PHE 29 -4.967 1.749 0.877 204 1HB PHE 29 2HB PHE 29 -3.748 4.542 1.239 205 2HB PHE 29 1HB PHE 29 -3.936 3.452 2.577 206 HD1 PHE 29 HD1 PHE 29 -2.490 3.386 -0.951 207 HD2 PHE 29 HD2 PHE 29 -2.138 2.011 3.116 208 HE1 PHE 29 HE1 PHE 29 -0.361 2.326 -1.486 209 HE2 PHE 29 HE2 PHE 29 0.019 0.971 2.557 210 HZ PHE 29 HZ PHE 29 0.918 1.144 0.254 211 HA PRO 30 HA PRO 30 -9.006 3.635 2.375 212 1HB PRO 30 2HB PRO 30 -10.460 1.290 2.657 213 2HB PRO 30 1HB PRO 30 -10.251 2.147 1.119 214 1HG PRO 30 1HG PRO 30 -8.691 -0.278 2.119 215 2HG PRO 30 2HG PRO 30 -9.427 -0.052 0.547 216 1HD PRO 30 1HD PRO 30 -6.728 0.421 1.056 217 2HD PRO 30 2HD PRO 30 -7.604 1.362 -0.180 218 NH1 ARG 31 NH1 ARG 31 -10.838 9.784 7.490 219 NH2 ARG 31 NH2 ARG 31 -9.217 10.601 6.120 220 H ARG 31 H ARG 31 -9.877 3.697 4.405 221 HA ARG 31 HA ARG 31 -7.892 3.396 6.498 222 1HB ARG 31 1HB ARG 31 -10.806 4.424 6.598 223 2HB ARG 31 2HB ARG 31 -9.692 4.542 7.946 224 1HG ARG 31 2HG ARG 31 -8.095 5.919 6.580 225 2HG ARG 31 1HG ARG 31 -9.209 5.860 5.211 226 1HD ARG 31 1HD ARG 31 -10.998 6.995 6.610 227 2HD ARG 31 2HD ARG 31 -9.875 7.064 7.982 228 HE ARG 31 HE ARG 31 -8.566 8.328 5.700 229 1HH1 ARG 31 2HH1 ARG 31 -11.288 8.957 7.900 230 2HH1 ARG 31 1HH1 ARG 31 -11.091 10.765 7.649 231 1HH2 ARG 31 1HH2 ARG 31 -8.434 10.403 5.488 232 2HH2 ARG 31 2HH2 ARG 31 -9.584 11.525 6.374 233 H GLY 32 H GLY 32 -8.288 2.725 8.696 234 1HA GLY 32 1HA GLY 32 -9.021 1.295 10.446 235 2HA GLY 32 2HA GLY 32 -10.410 0.862 9.477 236 H ASP 33 H ASP 33 -10.473 -1.222 9.138 237 HA ASP 33 HA ASP 33 -7.924 -2.885 8.658 238 1HB ASP 33 2HB ASP 33 -9.252 -3.521 10.750 239 2HB ASP 33 1HB ASP 33 -10.617 -3.939 9.729 240 H ALA 34 H ALA 34 -8.544 -1.439 6.623 241 HA ALA 34 HA ALA 34 -9.736 -3.446 4.627 242 1HB ALA 34 2HB ALA 34 -11.196 -1.442 4.815 243 2HB ALA 34 3HB ALA 34 -9.824 -0.372 4.412 244 3HB ALA 34 1HB ALA 34 -10.435 -1.545 3.215 245 H ASP 35 H ASP 35 -8.359 -4.159 3.327 246 HA ASP 35 HA ASP 35 -5.502 -3.489 3.435 247 1HB ASP 35 1HB ASP 35 -6.955 -5.485 1.615 248 2HB ASP 35 2HB ASP 35 -5.219 -5.321 1.684 249 HA PRO 36 HA PRO 36 -5.078 -0.653 -0.028 250 1HB PRO 36 2HB PRO 36 -2.362 -1.728 -0.739 251 2HB PRO 36 1HB PRO 36 -2.826 -0.130 -0.163 252 1HG PRO 36 1HG PRO 36 -1.518 -1.956 1.459 253 2HG PRO 36 2HG PRO 36 -2.683 -0.780 2.106 254 1HD PRO 36 1HD PRO 36 -3.188 -3.749 1.561 255 2HD PRO 36 2HD PRO 36 -3.671 -2.784 2.894 256 OH TYR 37 OH TYR 37 -10.508 2.677 -3.361 257 H TYR 37 H TYR 37 -6.106 -0.802 -1.908 258 HA TYR 37 HA TYR 37 -5.867 -3.312 -3.644 259 1HB TYR 37 1HB TYR 37 -8.049 -2.863 -4.538 260 2HB TYR 37 2HB TYR 37 -8.107 -2.986 -2.812 261 HD1 TYR 37 HD1 TYR 37 -8.462 -0.632 -5.688 262 HD2 TYR 37 HD2 TYR 37 -8.752 -1.026 -1.422 263 HE1 TYR 37 HE1 TYR 37 -9.621 1.532 -5.565 264 HE2 TYR 37 HE2 TYR 37 -9.922 1.120 -1.294 265 HH TYR 37 HH TYR 37 -10.594 3.035 -4.247 266 H CYS 38 H CYS 38 -5.419 -3.212 -5.747 267 HA CYS 38 HA CYS 38 -4.402 -0.637 -6.987 268 1HB CYS 38 1HB CYS 38 -3.158 -2.846 -7.283 269 2HB CYS 38 2HB CYS 38 -4.492 -3.405 -8.328 270 H GLU 39 H GLU 39 -5.746 0.602 -8.081 271 HA GLU 39 HA GLU 39 -8.619 -0.090 -8.218 272 1HB GLU 39 2HB GLU 39 -7.657 2.065 -7.351 273 2HB GLU 39 1HB GLU 39 -7.144 2.512 -8.972 274 1HG GLU 39 2HG GLU 39 -9.579 2.504 -9.718 275 2HG GLU 39 1HG GLU 39 -10.070 2.027 -8.093 Start of MODEL 10 Raw file had 275 H/Q atoms Start of MODEL 10 1 1H ALA 1 1H ALA 1 11.164 -11.244 -13.764 2 2H ALA 1 3H ALA 1 11.943 -11.702 -12.380 3 3H ALA 1 2H ALA 1 10.678 -12.597 -12.952 4 HA ALA 1 HA ALA 1 9.119 -10.833 -12.572 5 1HB ALA 1 2HB ALA 1 9.465 -12.516 -10.761 6 2HB ALA 1 3HB ALA 1 10.794 -11.549 -10.066 7 3HB ALA 1 1HB ALA 1 9.126 -10.926 -10.054 8 HA PRO 2 HA PRO 2 11.099 -6.713 -12.432 9 1HB PRO 2 1HB PRO 2 8.931 -5.065 -11.937 10 2HB PRO 2 2HB PRO 2 9.160 -5.949 -13.448 11 1HG PRO 2 2HG PRO 2 7.408 -6.753 -11.071 12 2HG PRO 2 1HG PRO 2 6.968 -6.729 -12.795 13 1HD PRO 2 1HD PRO 2 7.780 -9.049 -11.495 14 2HD PRO 2 2HD PRO 2 8.145 -8.777 -13.225 15 NH1 ARG 3 NH1 ARG 3 16.991 -7.557 -11.058 16 NH2 ARG 3 NH2 ARG 3 15.986 -6.874 -12.978 17 H ARG 3 H ARG 3 12.143 -5.439 -11.007 18 HA ARG 3 HA ARG 3 11.914 -6.009 -8.058 19 1HB ARG 3 1HB ARG 3 14.006 -4.590 -9.817 20 2HB ARG 3 2HB ARG 3 14.016 -4.423 -8.087 21 1HG ARG 3 1HG ARG 3 15.593 -6.126 -8.666 22 2HG ARG 3 2HG ARG 3 14.309 -6.815 -7.701 23 1HD ARG 3 2HD ARG 3 14.962 -8.416 -9.425 24 2HD ARG 3 1HD ARG 3 13.313 -7.920 -9.693 25 HE ARG 3 HE ARG 3 13.911 -6.879 -11.782 26 1HH1 ARG 3 1HH1 ARG 3 16.888 -7.809 -10.069 27 2HH1 ARG 3 2HH1 ARG 3 17.862 -7.542 -11.600 28 1HH2 ARG 3 2HH2 ARG 3 15.118 -6.611 -13.457 29 2HH2 ARG 3 1HH2 ARG 3 16.926 -6.910 -13.386 30 H LEU 4 H LEU 4 10.042 -4.975 -7.487 31 HA LEU 4 HA LEU 4 9.655 -2.029 -8.019 32 1HB LEU 4 1HB LEU 4 7.696 -4.224 -7.179 33 2HB LEU 4 2HB LEU 4 7.297 -2.553 -7.522 34 HG LEU 4 HG LEU 4 8.433 -4.538 -9.577 35 1HD1 LEU 4 3HD1 LEU 4 6.130 -5.076 -8.846 36 2HD1 LEU 4 1HD1 LEU 4 5.593 -3.411 -9.184 37 3HD1 LEU 4 2HD1 LEU 4 6.118 -4.477 -10.519 38 1HD2 LEU 4 3HD2 LEU 4 7.440 -1.649 -10.037 39 2HD2 LEU 4 2HD2 LEU 4 9.112 -2.227 -10.240 40 3HD2 LEU 4 1HD2 LEU 4 7.837 -2.818 -11.317 41 HA PRO 5 HA PRO 5 10.027 -1.088 -3.447 42 1HB PRO 5 1HB PRO 5 8.362 1.290 -4.469 43 2HB PRO 5 2HB PRO 5 9.726 1.301 -3.329 44 1HG PRO 5 1HG PRO 5 10.147 2.049 -5.894 45 2HG PRO 5 2HG PRO 5 11.331 0.963 -5.122 46 1HD PRO 5 1HD PRO 5 9.068 0.205 -7.056 47 2HD PRO 5 2HD PRO 5 10.769 -0.353 -7.030 48 H GLN 6 H GLN 6 8.391 -0.317 -1.753 49 HA GLN 6 HA GLN 6 5.679 -1.643 -2.068 50 1HB GLN 6 1HB GLN 6 7.180 -2.121 -0.017 51 2HB GLN 6 2HB GLN 6 6.938 -0.453 0.467 52 1HG GLN 6 1HG GLN 6 5.436 -1.835 1.735 53 2HG GLN 6 2HG GLN 6 4.464 -0.849 0.658 54 1HE2 GLN 6 2HE2 GLN 6 2.764 -3.901 -0.183 55 2HE2 GLN 6 1HE2 GLN 6 2.698 -2.151 0.366 56 H CYS 7 H CYS 7 3.919 -0.475 -2.171 57 HA CYS 7 HA CYS 7 3.971 2.315 -3.058 58 1HB CYS 7 1HB CYS 7 1.586 0.535 -2.258 59 2HB CYS 7 2HB CYS 7 1.411 2.149 -2.974 60 H GLN 8 H GLN 8 3.082 4.146 -2.186 61 HA GLN 8 HA GLN 8 2.789 4.299 0.872 62 1HB GLN 8 1HB GLN 8 3.847 6.509 -0.993 63 2HB GLN 8 2HB GLN 8 3.611 6.636 0.744 64 1HG GLN 8 1HG GLN 8 5.647 4.813 -0.669 65 2HG GLN 8 2HG GLN 8 5.996 6.324 0.133 66 1HE2 GLN 8 1HE2 GLN 8 5.816 6.385 2.504 67 2HE2 GLN 8 2HE2 GLN 8 5.973 4.814 3.442 68 H GLY 9 H GLY 9 1.663 5.941 -2.137 69 1HA GLY 9 1HA GLY 9 -1.107 5.765 -1.762 70 2HA GLY 9 2HA GLY 9 -0.738 7.148 -0.742 71 H ASP 10 H ASP 10 -1.267 6.114 -3.873 72 HA ASP 10 HA ASP 10 -1.074 6.946 -6.053 73 1HB ASP 10 2HB ASP 10 -1.427 9.650 -4.638 74 2HB ASP 10 1HB ASP 10 -1.366 9.443 -6.383 75 H ASP 11 H ASP 11 0.922 6.106 -6.371 76 HA ASP 11 HA ASP 11 3.370 7.442 -5.407 77 1HB ASP 11 1HB ASP 11 2.825 4.807 -6.946 78 2HB ASP 11 2HB ASP 11 4.431 5.310 -6.485 79 H GLN 12 H GLN 12 5.327 7.556 -6.662 80 HA GLN 12 HA GLN 12 5.025 9.066 -9.257 81 1HB GLN 12 1HB GLN 12 7.555 8.370 -7.638 82 2HB GLN 12 2HB GLN 12 7.545 9.308 -9.121 83 1HG GLN 12 1HG GLN 12 6.131 10.151 -6.513 84 2HG GLN 12 2HG GLN 12 7.705 10.689 -7.041 85 1HE2 GLN 12 2HE2 GLN 12 4.480 12.626 -8.567 86 2HE2 GLN 12 1HE2 GLN 12 4.342 11.289 -7.316 87 H GLU 13 H GLU 13 6.595 5.974 -8.244 88 HA GLU 13 HA GLU 13 6.420 5.044 -11.169 89 1HB GLU 13 1HB GLU 13 8.680 4.372 -9.156 90 2HB GLU 13 2HB GLU 13 8.485 3.635 -10.737 91 1HG GLU 13 2HG GLU 13 8.786 5.851 -11.883 92 2HG GLU 13 1HG GLU 13 9.024 6.636 -10.325 93 H LYS 14 H LYS 14 6.650 2.604 -11.232 94 HA LYS 14 HA LYS 14 4.222 1.486 -10.073 95 1HB LYS 14 1HB LYS 14 5.224 0.907 -12.328 96 2HB LYS 14 2HB LYS 14 6.519 0.018 -11.523 97 1HG LYS 14 2HG LYS 14 4.805 -1.572 -10.550 98 2HG LYS 14 1HG LYS 14 3.516 -0.629 -11.292 99 1HD LYS 14 2HD LYS 14 4.472 -1.130 -13.586 100 2HD LYS 14 1HD LYS 14 5.728 -2.121 -12.829 101 1HE LYS 14 1HE LYS 14 3.938 -3.638 -11.847 102 2HE LYS 14 2HE LYS 14 2.678 -2.638 -12.583 103 1HZ LYS 14 2HZ LYS 14 3.617 -3.187 -14.775 104 2HZ LYS 14 3HZ LYS 14 4.779 -4.134 -14.079 105 3HZ LYS 14 1HZ LYS 14 3.186 -4.554 -13.954 106 H CYS 15 H CYS 15 3.868 0.106 -8.418 107 HA CYS 15 HA CYS 15 6.087 -0.908 -6.634 108 1HB CYS 15 1HB CYS 15 5.286 0.455 -4.663 109 2HB CYS 15 2HB CYS 15 5.861 1.498 -5.977 110 H LEU 16 H LEU 16 5.230 -1.945 -4.708 111 HA LEU 16 HA LEU 16 3.071 -3.918 -5.346 112 1HB LEU 16 2HB LEU 16 4.803 -3.482 -2.837 113 2HB LEU 16 1HB LEU 16 3.654 -4.783 -2.963 114 HG LEU 16 HG LEU 16 6.025 -4.461 -4.903 115 1HD1 LEU 16 3HD2 LEU 16 6.850 -4.734 -2.565 116 2HD1 LEU 16 1HD2 LEU 16 5.822 -6.167 -2.333 117 3HD1 LEU 16 2HD2 LEU 16 7.167 -6.206 -3.505 118 1HD2 LEU 16 2HD1 LEU 16 4.155 -5.897 -5.808 119 2HD2 LEU 16 1HD1 LEU 16 5.586 -6.878 -5.433 120 3HD2 LEU 16 3HD1 LEU 16 4.187 -6.886 -4.329 121 H CYS 17 H CYS 17 1.000 -3.434 -5.031 122 HA CYS 17 HA CYS 17 0.100 -1.459 -2.890 123 1HB CYS 17 1HB CYS 17 -0.703 -1.383 -5.379 124 2HB CYS 17 2HB CYS 17 -1.762 -2.746 -4.954 125 H ASN 18 H ASN 18 0.454 -2.691 -1.109 126 HA ASN 18 HA ASN 18 0.070 -4.159 0.651 127 1HB ASN 18 1HB ASN 18 -2.396 -4.074 0.199 128 2HB ASN 18 2HB ASN 18 -2.260 -5.435 -0.891 129 1HD2 ASN 18 1HD2 ASN 18 -2.638 -7.714 1.822 130 2HD2 ASN 18 2HD2 ASN 18 -2.972 -7.245 0.080 131 H LYS 19 H LYS 19 -0.698 -6.367 -1.978 132 HA LYS 19 HA LYS 19 2.142 -7.462 -1.968 133 1HB LYS 19 2HB LYS 19 1.422 -9.775 -2.049 134 2HB LYS 19 1HB LYS 19 0.818 -9.020 -0.595 135 1HG LYS 19 1HG LYS 19 -1.488 -8.808 -1.672 136 2HG LYS 19 2HG LYS 19 -0.863 -9.591 -3.124 137 1HD LYS 19 2HD LYS 19 -0.295 -11.654 -1.767 138 2HD LYS 19 1HD LYS 19 -0.932 -10.869 -0.316 139 1HE LYS 19 2HE LYS 19 -3.221 -10.693 -1.409 140 2HE LYS 19 1HE LYS 19 -2.586 -11.466 -2.870 141 1HZ LYS 19 2HZ LYS 19 -2.661 -12.721 -0.166 142 2HZ LYS 19 3HZ LYS 19 -3.679 -13.063 -1.422 143 3HZ LYS 19 1HZ LYS 19 -2.075 -13.442 -1.532 144 H ASP 20 H ASP 20 -0.461 -6.356 -3.923 145 HA ASP 20 HA ASP 20 0.406 -7.987 -6.353 146 1HB ASP 20 1HB ASP 20 -2.106 -6.256 -5.861 147 2HB ASP 20 2HB ASP 20 -1.732 -7.068 -7.373 148 H GLU 21 H GLU 21 1.638 -7.087 -7.859 149 HA GLU 21 HA GLU 21 2.680 -4.408 -7.778 150 1HB GLU 21 1HB GLU 21 3.741 -4.895 -9.888 151 2HB GLU 21 2HB GLU 21 3.949 -6.206 -8.741 152 1HG GLU 21 1HG GLU 21 2.214 -7.566 -10.026 153 2HG GLU 21 2HG GLU 21 2.023 -6.235 -11.165 154 H CYS 22 H CYS 22 2.125 -2.562 -8.587 155 HA CYS 22 HA CYS 22 -0.458 -2.271 -10.204 156 1HB CYS 22 1HB CYS 22 -0.836 -2.354 -7.695 157 2HB CYS 22 2HB CYS 22 0.119 -0.859 -7.537 158 HA PRO 23 HA PRO 23 2.118 1.065 -12.132 159 1HB PRO 23 1HB PRO 23 -0.636 1.999 -13.101 160 2HB PRO 23 2HB PRO 23 0.877 1.859 -14.018 161 1HG PRO 23 2HG PRO 23 -1.007 -0.073 -14.280 162 2HG PRO 23 1HG PRO 23 0.704 -0.547 -14.138 163 1HD PRO 23 1HD PRO 23 -1.446 -0.594 -11.949 164 2HD PRO 23 2HD PRO 23 -0.189 -1.810 -12.345 165 HA PRO 24 HA PRO 24 1.807 4.450 -9.235 166 1HB PRO 24 1HB PRO 24 2.811 6.669 -10.715 167 2HB PRO 24 2HB PRO 24 3.725 5.401 -9.902 168 1HG PRO 24 2HG PRO 24 3.125 5.700 -12.835 169 2HG PRO 24 1HG PRO 24 4.535 5.003 -12.089 170 1HD PRO 24 2HD PRO 24 2.477 3.464 -13.184 171 2HD PRO 24 1HD PRO 24 3.582 2.871 -11.920 172 H GLY 25 H GLY 25 0.222 5.615 -8.417 173 1HA GLY 25 1HA GLY 25 -1.551 7.453 -8.584 174 2HA GLY 25 2HA GLY 25 -1.912 6.948 -10.219 175 H GLN 26 H GLN 26 -2.250 4.283 -10.127 176 HA GLN 26 HA GLN 26 -4.911 3.953 -9.106 177 1HB GLN 26 2HB GLN 26 -2.901 1.761 -9.905 178 2HB GLN 26 1HB GLN 26 -4.607 1.487 -9.675 179 1HG GLN 26 2HG GLN 26 -5.226 2.959 -11.553 180 2HG GLN 26 1HG GLN 26 -3.560 3.444 -11.789 181 1HE2 GLN 26 2HE2 GLN 26 -4.467 -0.421 -13.010 182 2HE2 GLN 26 1HE2 GLN 26 -5.298 0.262 -11.522 183 H CYS 27 H CYS 27 -1.980 3.231 -7.221 184 HA CYS 27 HA CYS 27 -3.250 1.216 -5.494 185 1HB CYS 27 1HB CYS 27 -0.787 1.344 -5.812 186 2HB CYS 27 2HB CYS 27 -0.731 2.863 -4.881 187 NH1 ARG 28 NH1 ARG 28 -6.873 8.179 -5.803 188 NH2 ARG 28 NH2 ARG 28 -7.265 7.426 -7.913 189 H ARG 28 H ARG 28 -4.921 1.706 -4.321 190 HA ARG 28 HA ARG 28 -5.229 4.359 -2.848 191 1HB ARG 28 1HB ARG 28 -7.292 2.157 -3.501 192 2HB ARG 28 2HB ARG 28 -7.652 3.666 -2.685 193 1HG ARG 28 1HG ARG 28 -6.729 3.377 -5.579 194 2HG ARG 28 2HG ARG 28 -8.360 3.692 -5.024 195 1HD ARG 28 1HD ARG 28 -7.723 5.939 -4.145 196 2HD ARG 28 2HD ARG 28 -6.010 5.646 -4.527 197 HE ARG 28 HE ARG 28 -7.468 5.212 -6.968 198 1HH1 ARG 28 1HH1 ARG 28 -6.771 7.950 -4.808 199 2HH1 ARG 28 2HH1 ARG 28 -6.806 9.110 -6.230 200 1HH2 ARG 28 2HH2 ARG 28 -7.456 6.627 -8.526 201 2HH2 ARG 28 1HH2 ARG 28 -7.168 8.408 -8.194 202 H PHE 29 H PHE 29 -5.725 4.441 -0.709 203 HA PHE 29 HA PHE 29 -5.024 1.954 0.987 204 1HB PHE 29 1HB PHE 29 -4.105 4.878 1.258 205 2HB PHE 29 2HB PHE 29 -4.030 3.749 2.578 206 HD1 PHE 29 HD1 PHE 29 -2.839 4.125 -1.015 207 HD2 PHE 29 HD2 PHE 29 -2.152 2.282 2.817 208 HE1 PHE 29 HE1 PHE 29 -0.765 3.126 -1.856 209 HE2 PHE 29 HE2 PHE 29 -0.059 1.318 1.959 210 HZ PHE 29 HZ PHE 29 0.613 1.707 -0.385 211 HA PRO 30 HA PRO 30 -9.169 3.492 2.565 212 1HB PRO 30 1HB PRO 30 -10.504 1.087 2.775 213 2HB PRO 30 2HB PRO 30 -10.283 1.948 1.249 214 1HG PRO 30 1HG PRO 30 -8.651 -0.403 2.297 215 2HG PRO 30 2HG PRO 30 -9.330 -0.201 0.697 216 1HD PRO 30 1HD PRO 30 -6.678 0.398 1.362 217 2HD PRO 30 2HD PRO 30 -7.534 1.250 0.041 218 NH1 ARG 31 NH1 ARG 31 -10.297 9.068 9.667 219 NH2 ARG 31 NH2 ARG 31 -8.768 8.644 11.295 220 H ARG 31 H ARG 31 -10.003 3.547 4.586 221 HA ARG 31 HA ARG 31 -8.072 3.051 6.731 222 1HB ARG 31 1HB ARG 31 -9.645 5.134 6.162 223 2HB ARG 31 2HB ARG 31 -10.876 4.280 7.075 224 1HG ARG 31 1HG ARG 31 -9.349 4.360 9.113 225 2HG ARG 31 2HG ARG 31 -8.084 5.097 8.128 226 1HD ARG 31 1HD ARG 31 -9.620 7.078 7.674 227 2HD ARG 31 2HD ARG 31 -10.866 6.332 8.691 228 HE ARG 31 HE ARG 31 -8.439 6.491 10.289 229 1HH1 ARG 31 1HH1 ARG 31 -10.788 8.729 8.832 230 2HH1 ARG 31 2HH1 ARG 31 -10.415 9.980 10.121 231 1HH2 ARG 31 2HH2 ARG 31 -8.094 7.988 11.702 232 2HH2 ARG 31 1HH2 ARG 31 -8.991 9.586 11.636 233 H GLY 32 H GLY 32 -9.084 2.578 9.017 234 1HA GLY 32 1HA GLY 32 -10.174 1.149 10.566 235 2HA GLY 32 2HA GLY 32 -11.253 0.623 9.292 236 H ASP 33 H ASP 33 -11.013 -1.412 8.644 237 HA ASP 33 HA ASP 33 -8.300 -2.797 8.709 238 1HB ASP 33 2HB ASP 33 -9.639 -3.586 10.729 239 2HB ASP 33 1HB ASP 33 -10.880 -4.207 9.656 240 H ALA 34 H ALA 34 -8.669 -1.693 6.579 241 HA ALA 34 HA ALA 34 -9.646 -3.825 4.611 242 1HB ALA 34 1HB ALA 34 -10.061 -0.781 4.294 243 2HB ALA 34 3HB ALA 34 -10.430 -2.026 3.071 244 3HB ALA 34 2HB ALA 34 -11.328 -2.000 4.602 245 H ASP 35 H ASP 35 -8.138 -4.406 3.344 246 HA ASP 35 HA ASP 35 -5.394 -3.370 3.600 247 1HB ASP 35 1HB ASP 35 -6.445 -5.639 1.801 248 2HB ASP 35 2HB ASP 35 -4.759 -5.199 1.940 249 HA PRO 36 HA PRO 36 -5.143 -0.572 0.029 250 1HB PRO 36 2HB PRO 36 -2.330 -1.706 -0.403 251 2HB PRO 36 1HB PRO 36 -2.858 -0.013 -0.365 252 1HG PRO 36 1HG PRO 36 -1.675 -1.106 1.829 253 2HG PRO 36 2HG PRO 36 -3.089 -0.046 2.036 254 1HD PRO 36 1HD PRO 36 -3.025 -3.097 2.181 255 2HD PRO 36 2HD PRO 36 -3.902 -1.907 3.184 256 OH TYR 37 OH TYR 37 -10.702 2.358 -3.220 257 H TYR 37 H TYR 37 -5.891 -0.685 -1.970 258 HA TYR 37 HA TYR 37 -5.642 -3.297 -3.564 259 1HB TYR 37 2HB TYR 37 -7.885 -3.006 -4.380 260 2HB TYR 37 1HB TYR 37 -7.861 -3.084 -2.651 261 HD1 TYR 37 HD1 TYR 37 -8.518 -0.854 -5.562 262 HD2 TYR 37 HD2 TYR 37 -8.536 -1.117 -1.276 263 HE1 TYR 37 HE1 TYR 37 -9.855 1.211 -5.437 264 HE2 TYR 37 HE2 TYR 37 -9.869 0.932 -1.145 265 HH TYR 37 HH TYR 37 -10.879 2.562 -2.299 266 H CYS 38 H CYS 38 -5.293 -3.260 -5.671 267 HA CYS 38 HA CYS 38 -4.314 -0.739 -7.011 268 1HB CYS 38 1HB CYS 38 -3.107 -2.951 -7.265 269 2HB CYS 38 2HB CYS 38 -4.483 -3.572 -8.212 270 H GLU 39 H GLU 39 -5.698 0.522 -8.010 271 HA GLU 39 HA GLU 39 -8.554 -0.290 -8.409 272 1HB GLU 39 1HB GLU 39 -7.751 1.821 -7.214 273 2HB GLU 39 2HB GLU 39 -7.215 2.467 -8.759 274 1HG GLU 39 2HG GLU 39 -9.615 2.340 -9.620 275 2HG GLU 39 1HG GLU 39 -10.129 1.634 -8.090 Start of MODEL 11 Raw file had 275 H/Q atoms Start of MODEL 11 1 1H ALA 1 1H ALA 1 14.049 -9.405 -13.964 2 2H ALA 1 2H ALA 1 13.015 -10.176 -14.996 3 3H ALA 1 3H ALA 1 13.213 -8.539 -15.095 4 HA ALA 1 HA ALA 1 11.099 -9.060 -14.050 5 1HB ALA 1 1HB ALA 1 11.695 -11.285 -13.169 6 2HB ALA 1 3HB ALA 1 12.820 -10.568 -11.984 7 3HB ALA 1 2HB ALA 1 11.070 -10.261 -11.863 8 HA PRO 2 HA PRO 2 12.714 -5.039 -12.338 9 1HB PRO 2 1HB PRO 2 9.700 -4.640 -11.872 10 2HB PRO 2 2HB PRO 2 10.896 -3.477 -12.486 11 1HG PRO 2 1HG PRO 2 9.266 -4.763 -14.231 12 2HG PRO 2 2HG PRO 2 10.991 -4.589 -14.638 13 1HD PRO 2 1HD PRO 2 9.565 -7.074 -13.538 14 2HD PRO 2 2HD PRO 2 10.818 -6.943 -14.808 15 NH1 ARG 3 NH1 ARG 3 16.411 -7.656 -11.687 16 NH2 ARG 3 NH2 ARG 3 17.104 -5.537 -12.124 17 H ARG 3 H ARG 3 13.310 -4.349 -10.361 18 HA ARG 3 HA ARG 3 12.344 -5.754 -7.862 19 1HB ARG 3 1HB ARG 3 14.730 -3.906 -8.480 20 2HB ARG 3 2HB ARG 3 14.232 -4.240 -6.849 21 1HG ARG 3 2HG ARG 3 16.034 -5.713 -7.330 22 2HG ARG 3 1HG ARG 3 14.585 -6.659 -7.090 23 1HD ARG 3 2HD ARG 3 15.928 -7.634 -8.872 24 2HD ARG 3 1HD ARG 3 14.391 -7.095 -9.542 25 HE ARG 3 HE ARG 3 16.238 -4.914 -9.975 26 1HH1 ARG 3 1HH1 ARG 3 15.956 -8.299 -11.030 27 2HH1 ARG 3 2HH1 ARG 3 16.793 -7.890 -12.610 28 1HH2 ARG 3 1HH2 ARG 3 17.176 -4.565 -11.804 29 2HH2 ARG 3 2HH2 ARG 3 17.437 -5.917 -13.016 30 H LEU 4 H LEU 4 10.341 -4.902 -7.510 31 HA LEU 4 HA LEU 4 9.774 -1.992 -7.730 32 1HB LEU 4 1HB LEU 4 7.926 -4.339 -7.064 33 2HB LEU 4 2HB LEU 4 7.444 -2.681 -7.371 34 HG LEU 4 HG LEU 4 8.747 -4.571 -9.418 35 1HD1 LEU 4 2HD1 LEU 4 6.384 -5.109 -8.850 36 2HD1 LEU 4 1HD1 LEU 4 5.894 -3.426 -9.167 37 3HD1 LEU 4 3HD1 LEU 4 6.482 -4.456 -10.501 38 1HD2 LEU 4 3HD2 LEU 4 7.834 -1.646 -9.820 39 2HD2 LEU 4 2HD2 LEU 4 9.487 -2.276 -10.000 40 3HD2 LEU 4 1HD2 LEU 4 8.225 -2.774 -11.138 41 HA PRO 5 HA PRO 5 9.960 -1.234 -3.119 42 1HB PRO 5 1HB PRO 5 8.294 1.156 -4.123 43 2HB PRO 5 2HB PRO 5 9.602 1.146 -2.914 44 1HG PRO 5 1HG PRO 5 10.144 2.001 -5.408 45 2HG PRO 5 2HG PRO 5 11.297 0.876 -4.646 46 1HD PRO 5 1HD PRO 5 9.098 0.207 -6.693 47 2HD PRO 5 2HD PRO 5 10.805 -0.334 -6.648 48 H GLN 6 H GLN 6 8.306 -0.600 -1.459 49 HA GLN 6 HA GLN 6 5.569 -1.817 -1.892 50 1HB GLN 6 1HB GLN 6 7.265 -1.860 0.388 51 2HB GLN 6 2HB GLN 6 6.167 -0.584 0.810 52 1HG GLN 6 2HG GLN 6 5.477 -3.481 0.036 53 2HG GLN 6 1HG GLN 6 5.483 -2.812 1.655 54 1HE2 GLN 6 2HE2 GLN 6 1.954 -2.857 0.002 55 2HE2 GLN 6 1HE2 GLN 6 3.360 -4.022 -0.184 56 H CYS 7 H CYS 7 3.886 -0.556 -2.241 57 HA CYS 7 HA CYS 7 4.044 2.242 -2.962 58 1HB CYS 7 1HB CYS 7 1.599 0.498 -2.268 59 2HB CYS 7 2HB CYS 7 1.466 2.134 -2.930 60 H GLN 8 H GLN 8 3.062 4.081 -2.086 61 HA GLN 8 HA GLN 8 2.917 4.203 0.984 62 1HB GLN 8 1HB GLN 8 3.957 6.336 -0.983 63 2HB GLN 8 2HB GLN 8 3.695 6.596 0.740 64 1HG GLN 8 1HG GLN 8 5.367 4.802 1.316 65 2HG GLN 8 2HG GLN 8 5.648 4.496 -0.389 66 1HE2 GLN 8 2HE2 GLN 8 7.554 7.685 1.297 67 2HE2 GLN 8 1HE2 GLN 8 6.391 6.627 2.248 68 H GLY 9 H GLY 9 1.653 6.015 -1.892 69 1HA GLY 9 1HA GLY 9 -1.132 5.938 -1.144 70 2HA GLY 9 2HA GLY 9 -0.481 7.340 -0.300 71 H ASP 10 H ASP 10 -1.265 5.987 -3.399 72 HA ASP 10 HA ASP 10 -1.489 6.822 -5.561 73 1HB ASP 10 1HB ASP 10 -2.948 8.536 -4.373 74 2HB ASP 10 2HB ASP 10 -1.587 9.652 -4.360 75 H ASP 11 H ASP 11 0.495 6.018 -6.118 76 HA ASP 11 HA ASP 11 2.969 7.359 -5.284 77 1HB ASP 11 1HB ASP 11 2.378 4.712 -6.779 78 2HB ASP 11 2HB ASP 11 4.004 5.235 -6.412 79 H GLN 12 H GLN 12 4.789 7.752 -6.459 80 HA GLN 12 HA GLN 12 4.489 8.972 -9.201 81 1HB GLN 12 1HB GLN 12 6.968 8.687 -7.387 82 2HB GLN 12 2HB GLN 12 6.976 9.437 -8.980 83 1HG GLN 12 1HG GLN 12 5.295 11.162 -8.227 84 2HG GLN 12 2HG GLN 12 5.279 10.453 -6.621 85 1HE2 GLN 12 2HE2 GLN 12 8.382 12.931 -7.578 86 2HE2 GLN 12 1HE2 GLN 12 7.088 12.476 -8.800 87 H GLU 13 H GLU 13 6.171 6.064 -7.834 88 HA GLU 13 HA GLU 13 6.646 5.093 -10.697 89 1HB GLU 13 1HB GLU 13 8.554 3.856 -9.898 90 2HB GLU 13 2HB GLU 13 8.713 5.543 -9.498 91 1HG GLU 13 1HG GLU 13 8.112 5.025 -7.074 92 2HG GLU 13 2HG GLU 13 7.896 3.327 -7.491 93 H LYS 14 H LYS 14 6.948 2.766 -10.775 94 HA LYS 14 HA LYS 14 4.410 1.320 -10.215 95 1HB LYS 14 1HB LYS 14 5.828 1.000 -12.303 96 2HB LYS 14 2HB LYS 14 7.112 0.315 -11.320 97 1HG LYS 14 1HG LYS 14 6.056 -1.518 -12.354 98 2HG LYS 14 2HG LYS 14 5.550 -1.602 -10.676 99 1HD LYS 14 2HD LYS 14 3.365 -0.518 -11.290 100 2HD LYS 14 1HD LYS 14 3.834 -0.439 -12.979 101 1HE LYS 14 2HE LYS 14 3.534 -3.056 -11.342 102 2HE LYS 14 1HE LYS 14 2.267 -2.361 -12.345 103 1HZ LYS 14 1HZ LYS 14 3.708 -2.629 -14.291 104 2HZ LYS 14 3HZ LYS 14 4.907 -3.285 -13.364 105 3HZ LYS 14 2HZ LYS 14 3.467 -4.077 -13.532 106 H CYS 15 H CYS 15 3.968 0.160 -8.388 107 HA CYS 15 HA CYS 15 6.137 -0.944 -6.579 108 1HB CYS 15 1HB CYS 15 5.352 0.400 -4.598 109 2HB CYS 15 2HB CYS 15 5.978 1.450 -5.887 110 H LEU 16 H LEU 16 5.240 -2.012 -4.693 111 HA LEU 16 HA LEU 16 3.058 -3.918 -5.420 112 1HB LEU 16 2HB LEU 16 4.704 -3.591 -2.837 113 2HB LEU 16 1HB LEU 16 3.523 -4.855 -3.048 114 HG LEU 16 HG LEU 16 5.999 -4.543 -4.846 115 1HD1 LEU 16 3HD2 LEU 16 6.645 -5.000 -2.478 116 2HD1 LEU 16 1HD2 LEU 16 5.536 -6.390 -2.409 117 3HD1 LEU 16 2HD2 LEU 16 6.956 -6.428 -3.487 118 1HD2 LEU 16 2HD1 LEU 16 4.013 -6.900 -4.536 119 2HD2 LEU 16 3HD1 LEU 16 4.134 -5.841 -5.959 120 3HD2 LEU 16 1HD1 LEU 16 5.483 -6.913 -5.541 121 H CYS 17 H CYS 17 0.981 -3.620 -5.026 122 HA CYS 17 HA CYS 17 0.021 -1.622 -2.911 123 1HB CYS 17 1HB CYS 17 -0.742 -1.555 -5.449 124 2HB CYS 17 2HB CYS 17 -1.863 -2.850 -4.972 125 H ASN 18 H ASN 18 0.602 -3.034 -1.301 126 HA ASN 18 HA ASN 18 0.290 -4.526 0.446 127 1HB ASN 18 1HB ASN 18 -2.211 -4.242 0.228 128 2HB ASN 18 2HB ASN 18 -2.264 -5.603 -0.873 129 1HD2 ASN 18 1HD2 ASN 18 -2.584 -7.825 1.908 130 2HD2 ASN 18 2HD2 ASN 18 -3.013 -7.362 0.184 131 H LYS 19 H LYS 19 -0.956 -6.659 -2.036 132 HA LYS 19 HA LYS 19 1.669 -8.211 -2.179 133 1HB LYS 19 2HB LYS 19 -1.220 -9.031 -2.886 134 2HB LYS 19 1HB LYS 19 0.161 -10.076 -3.069 135 1HG LYS 19 1HG LYS 19 -0.571 -8.903 -0.313 136 2HG LYS 19 2HG LYS 19 -1.452 -10.222 -0.988 137 1HD LYS 19 1HD LYS 19 1.613 -10.217 -0.514 138 2HD LYS 19 2HD LYS 19 0.437 -10.798 0.659 139 1HE LYS 19 2HE LYS 19 -0.340 -12.589 -0.967 140 2HE LYS 19 1HE LYS 19 0.865 -12.046 -2.143 141 1HZ LYS 19 1HZ LYS 19 1.488 -13.070 0.583 142 2HZ LYS 19 2HZ LYS 19 1.680 -13.901 -0.832 143 3HZ LYS 19 3HZ LYS 19 2.607 -12.569 -0.524 144 H ASP 20 H ASP 20 -0.817 -6.629 -4.160 145 HA ASP 20 HA ASP 20 0.232 -7.921 -6.701 146 1HB ASP 20 1HB ASP 20 -2.319 -6.260 -6.175 147 2HB ASP 20 2HB ASP 20 -1.866 -6.912 -7.740 148 H GLU 21 H GLU 21 1.585 -6.900 -8.007 149 HA GLU 21 HA GLU 21 2.525 -4.204 -7.647 150 1HB GLU 21 1HB GLU 21 3.870 -4.533 -9.617 151 2HB GLU 21 2HB GLU 21 3.936 -5.919 -8.546 152 1HG GLU 21 1HG GLU 21 2.398 -7.198 -10.123 153 2HG GLU 21 2HG GLU 21 2.353 -5.804 -11.200 154 H CYS 22 H CYS 22 1.912 -2.338 -8.334 155 HA CYS 22 HA CYS 22 -0.520 -2.096 -10.175 156 1HB CYS 22 1HB CYS 22 -0.976 -2.120 -7.684 157 2HB CYS 22 2HB CYS 22 -0.096 -0.576 -7.548 158 HA PRO 23 HA PRO 23 2.038 1.191 -12.153 159 1HB PRO 23 1HB PRO 23 -0.724 2.123 -13.122 160 2HB PRO 23 2HB PRO 23 0.788 1.982 -14.043 161 1HG PRO 23 2HG PRO 23 -1.076 0.033 -14.274 162 2HG PRO 23 1HG PRO 23 0.635 -0.434 -14.106 163 1HD PRO 23 1HD PRO 23 -1.532 -0.435 -11.931 164 2HD PRO 23 2HD PRO 23 -0.267 -1.653 -12.293 165 HA PRO 24 HA PRO 24 1.986 4.984 -9.626 166 1HB PRO 24 2HB PRO 24 1.969 6.441 -12.361 167 2HB PRO 24 1HB PRO 24 2.930 6.828 -10.923 168 1HG PRO 24 2HG PRO 24 4.049 5.413 -12.961 169 2HG PRO 24 1HG PRO 24 4.380 4.960 -11.286 170 1HD PRO 24 2HD PRO 24 2.577 3.533 -13.250 171 2HD PRO 24 1HD PRO 24 3.550 2.878 -11.914 172 H GLY 25 H GLY 25 0.442 6.067 -8.612 173 1HA GLY 25 1HA GLY 25 -1.512 7.511 -8.360 174 2HA GLY 25 2HA GLY 25 -1.999 7.243 -10.014 175 H GLN 26 H GLN 26 -2.123 4.483 -10.151 176 HA GLN 26 HA GLN 26 -4.801 4.024 -9.153 177 1HB GLN 26 1HB GLN 26 -2.778 2.015 -10.342 178 2HB GLN 26 2HB GLN 26 -4.465 1.642 -10.044 179 1HG GLN 26 2HG GLN 26 -5.144 3.592 -11.568 180 2HG GLN 26 1HG GLN 26 -3.450 3.790 -11.995 181 1HE2 GLN 26 2HE2 GLN 26 -5.492 1.005 -14.030 182 2HE2 GLN 26 1HE2 GLN 26 -6.244 2.320 -12.991 183 H CYS 27 H CYS 27 -1.841 3.202 -7.378 184 HA CYS 27 HA CYS 27 -3.099 1.063 -5.760 185 1HB CYS 27 1HB CYS 27 -0.656 1.197 -5.982 186 2HB CYS 27 2HB CYS 27 -0.615 2.740 -5.089 187 NH1 ARG 28 NH1 ARG 28 -6.311 6.962 -7.131 188 NH2 ARG 28 NH2 ARG 28 -7.442 6.019 -8.862 189 H ARG 28 H ARG 28 -4.835 1.496 -4.636 190 HA ARG 28 HA ARG 28 -5.305 4.115 -3.200 191 1HB ARG 28 1HB ARG 28 -7.208 1.710 -3.529 192 2HB ARG 28 2HB ARG 28 -7.629 3.318 -2.962 193 1HG ARG 28 2HG ARG 28 -6.868 2.502 -5.794 194 2HG ARG 28 1HG ARG 28 -8.439 3.011 -5.206 195 1HD ARG 28 2HD ARG 28 -7.563 5.356 -4.796 196 2HD ARG 28 1HD ARG 28 -5.951 4.846 -5.345 197 HE ARG 28 HE ARG 28 -8.022 4.217 -7.362 198 1HH1 ARG 28 2HH1 ARG 28 -6.020 6.895 -6.149 199 2HH1 ARG 28 1HH1 ARG 28 -6.088 7.718 -7.788 200 1HH2 ARG 28 1HH2 ARG 28 -8.014 5.238 -9.203 201 2HH2 ARG 28 2HH2 ARG 28 -7.142 6.841 -9.398 202 H PHE 29 H PHE 29 -5.900 4.233 -1.040 203 HA PHE 29 HA PHE 29 -4.973 1.935 0.800 204 1HB PHE 29 2HB PHE 29 -4.120 4.890 0.866 205 2HB PHE 29 1HB PHE 29 -4.059 3.881 2.281 206 HD1 PHE 29 HD1 PHE 29 -2.758 4.029 -1.279 207 HD2 PHE 29 HD2 PHE 29 -2.218 2.388 2.666 208 HE1 PHE 29 HE1 PHE 29 -0.642 3.012 -1.981 209 HE2 PHE 29 HE2 PHE 29 -0.090 1.390 1.944 210 HZ PHE 29 HZ PHE 29 0.679 1.672 -0.380 211 HA PRO 30 HA PRO 30 -9.185 3.437 2.224 212 1HB PRO 30 1HB PRO 30 -10.417 0.993 2.608 213 2HB PRO 30 2HB PRO 30 -10.239 1.761 1.028 214 1HG PRO 30 1HG PRO 30 -8.478 -0.426 2.225 215 2HG PRO 30 2HG PRO 30 -9.193 -0.391 0.628 216 1HD PRO 30 1HD PRO 30 -6.569 0.395 1.140 217 2HD PRO 30 2HD PRO 30 -7.514 1.151 -0.172 218 NH1 ARG 31 NH1 ARG 31 -12.844 8.836 6.997 219 NH2 ARG 31 NH2 ARG 31 -11.864 9.167 4.972 220 H ARG 31 H ARG 31 -9.994 3.634 4.233 221 HA ARG 31 HA ARG 31 -8.064 3.397 6.399 222 1HB ARG 31 2HB ARG 31 -9.526 4.878 7.628 223 2HB ARG 31 1HB ARG 31 -9.405 5.412 5.975 224 1HG ARG 31 1HG ARG 31 -11.729 4.363 5.519 225 2HG ARG 31 2HG ARG 31 -11.799 3.902 7.210 226 1HD ARG 31 1HD ARG 31 -13.087 5.903 7.029 227 2HD ARG 31 2HD ARG 31 -11.611 6.357 7.885 228 HE ARG 31 HE ARG 31 -11.226 6.855 5.012 229 1HH1 ARG 31 2HH1 ARG 31 -13.059 8.181 7.756 230 2HH1 ARG 31 1HH1 ARG 31 -13.101 9.828 6.949 231 1HH2 ARG 31 1HH2 ARG 31 -11.335 8.769 4.188 232 2HH2 ARG 31 2HH2 ARG 31 -12.189 10.136 5.064 233 H GLY 32 H GLY 32 -8.908 3.049 8.710 234 1HA GLY 32 1HA GLY 32 -9.810 1.695 10.438 235 2HA GLY 32 2HA GLY 32 -10.938 1.016 9.285 236 H ASP 33 H ASP 33 -10.623 -1.044 8.757 237 HA ASP 33 HA ASP 33 -7.844 -2.292 8.773 238 1HB ASP 33 2HB ASP 33 -9.044 -3.010 10.909 239 2HB ASP 33 1HB ASP 33 -10.301 -3.758 9.939 240 H ALA 34 H ALA 34 -8.349 -1.368 6.595 241 HA ALA 34 HA ALA 34 -9.376 -3.645 4.826 242 1HB ALA 34 1HB ALA 34 -9.817 -0.630 4.319 243 2HB ALA 34 3HB ALA 34 -10.241 -1.958 3.207 244 3HB ALA 34 2HB ALA 34 -11.065 -1.821 4.774 245 H ASP 35 H ASP 35 -7.938 -4.294 3.518 246 HA ASP 35 HA ASP 35 -5.180 -3.300 3.634 247 1HB ASP 35 1HB ASP 35 -6.347 -5.610 1.965 248 2HB ASP 35 2HB ASP 35 -4.643 -5.211 2.013 249 HA PRO 36 HA PRO 36 -4.965 -0.663 -0.066 250 1HB PRO 36 2HB PRO 36 -2.173 -1.832 -0.514 251 2HB PRO 36 1HB PRO 36 -2.688 -0.135 -0.498 252 1HG PRO 36 2HG PRO 36 -1.450 -1.206 1.680 253 2HG PRO 36 1HG PRO 36 -2.832 -0.107 1.904 254 1HD PRO 36 1HD PRO 36 -2.837 -3.154 2.130 255 2HD PRO 36 2HD PRO 36 -3.651 -1.915 3.125 256 OH TYR 37 OH TYR 37 -10.723 1.883 -3.369 257 H TYR 37 H TYR 37 -5.746 -0.877 -2.037 258 HA TYR 37 HA TYR 37 -5.387 -3.491 -3.611 259 1HB TYR 37 1HB TYR 37 -7.662 -3.388 -4.369 260 2HB TYR 37 2HB TYR 37 -7.621 -3.414 -2.637 261 HD1 TYR 37 HD1 TYR 37 -8.423 -1.311 -5.613 262 HD2 TYR 37 HD2 TYR 37 -8.439 -1.451 -1.318 263 HE1 TYR 37 HE1 TYR 37 -9.817 0.706 -5.550 264 HE2 TYR 37 HE2 TYR 37 -9.858 0.547 -1.255 265 HH TYR 37 HH TYR 37 -10.901 2.115 -2.455 266 H CYS 38 H CYS 38 -5.135 -3.401 -5.757 267 HA CYS 38 HA CYS 38 -4.310 -0.812 -7.054 268 1HB CYS 38 1HB CYS 38 -3.098 -3.016 -7.457 269 2HB CYS 38 2HB CYS 38 -4.512 -3.592 -8.375 270 H GLU 39 H GLU 39 -5.611 0.391 -8.287 271 HA GLU 39 HA GLU 39 -8.510 -0.159 -8.402 272 1HB GLU 39 2HB GLU 39 -7.383 2.142 -8.045 273 2HB GLU 39 1HB GLU 39 -6.975 2.155 -9.744 274 1HG GLU 39 1HG GLU 39 -8.941 3.489 -9.511 275 2HG GLU 39 2HG GLU 39 -9.498 2.019 -10.285 Start of MODEL 12 Raw file had 275 H/Q atoms Start of MODEL 12 1 1H ALA 1 3H ALA 1 17.565 -7.849 -12.120 2 2H ALA 1 2H ALA 1 17.803 -8.093 -10.503 3 3H ALA 1 1H ALA 1 18.181 -9.285 -11.583 4 HA ALA 1 HA ALA 1 15.902 -9.581 -12.215 5 1HB ALA 1 3HB ALA 1 16.801 -10.995 -10.372 6 2HB ALA 1 2HB ALA 1 16.353 -9.765 -9.159 7 3HB ALA 1 1HB ALA 1 15.092 -10.625 -10.074 8 HA PRO 2 HA PRO 2 13.418 -5.827 -11.414 9 1HB PRO 2 1HB PRO 2 10.944 -6.580 -12.390 10 2HB PRO 2 2HB PRO 2 12.364 -6.298 -13.402 11 1HG PRO 2 2HG PRO 2 11.284 -8.982 -12.411 12 2HG PRO 2 1HG PRO 2 11.795 -8.552 -14.060 13 1HD PRO 2 1HD PRO 2 13.457 -9.897 -12.276 14 2HD PRO 2 2HD PRO 2 14.119 -8.777 -13.501 15 NH1 ARG 3 NH1 ARG 3 12.382 -9.215 -3.008 16 NH2 ARG 3 NH2 ARG 3 12.080 -8.015 -1.102 17 H ARG 3 H ARG 3 12.964 -5.188 -9.433 18 HA ARG 3 HA ARG 3 10.973 -6.687 -7.666 19 1HB ARG 3 1HB ARG 3 13.366 -7.183 -7.026 20 2HB ARG 3 2HB ARG 3 13.665 -5.468 -6.762 21 1HG ARG 3 2HG ARG 3 11.897 -5.446 -4.957 22 2HG ARG 3 1HG ARG 3 11.557 -7.153 -5.268 23 1HD ARG 3 2HD ARG 3 13.978 -7.726 -4.625 24 2HD ARG 3 1HD ARG 3 14.268 -6.024 -4.301 25 HE ARG 3 HE ARG 3 12.979 -6.122 -2.264 26 1HH1 ARG 3 1HH1 ARG 3 12.702 -9.224 -3.983 27 2HH1 ARG 3 2HH1 ARG 3 11.993 -10.005 -2.482 28 1HH2 ARG 3 1HH2 ARG 3 12.166 -7.113 -0.622 29 2HH2 ARG 3 2HH2 ARG 3 11.711 -8.888 -0.709 30 H LEU 4 H LEU 4 9.294 -5.361 -7.511 31 HA LEU 4 HA LEU 4 9.434 -2.436 -7.885 32 1HB LEU 4 1HB LEU 4 7.081 -4.219 -7.067 33 2HB LEU 4 2HB LEU 4 6.999 -2.522 -7.488 34 HG LEU 4 HG LEU 4 7.791 -4.782 -9.405 35 1HD1 LEU 4 1HD1 LEU 4 5.370 -4.690 -8.764 36 2HD1 LEU 4 3HD1 LEU 4 5.271 -2.994 -9.267 37 3HD1 LEU 4 2HD1 LEU 4 5.593 -4.271 -10.475 38 1HD2 LEU 4 1HD2 LEU 4 7.506 -1.763 -10.025 39 2HD2 LEU 4 3HD2 LEU 4 9.008 -2.712 -10.110 40 3HD2 LEU 4 2HD2 LEU 4 7.686 -3.052 -11.238 41 HA PRO 5 HA PRO 5 9.817 -1.319 -3.335 42 1HB PRO 5 1HB PRO 5 8.614 1.243 -4.539 43 2HB PRO 5 2HB PRO 5 9.932 1.089 -3.351 44 1HG PRO 5 1HG PRO 5 10.542 1.617 -5.935 45 2HG PRO 5 2HG PRO 5 11.504 0.392 -5.070 46 1HD PRO 5 1HD PRO 5 9.194 -0.078 -7.042 47 2HD PRO 5 2HD PRO 5 10.778 -0.907 -6.934 48 H GLN 6 H GLN 6 8.269 -0.462 -1.672 49 HA GLN 6 HA GLN 6 5.407 -1.346 -2.201 50 1HB GLN 6 1HB GLN 6 6.479 -2.353 -0.282 51 2HB GLN 6 2HB GLN 6 6.900 -0.799 0.419 52 1HG GLN 6 1HG GLN 6 5.038 -1.839 1.610 53 2HG GLN 6 2HG GLN 6 4.556 -0.303 0.920 54 1HE2 GLN 6 2HE2 GLN 6 2.759 -3.726 -0.578 55 2HE2 GLN 6 1HE2 GLN 6 4.490 -3.784 0.034 56 H CYS 7 H CYS 7 3.833 -0.020 -2.243 57 HA CYS 7 HA CYS 7 4.196 2.892 -2.710 58 1HB CYS 7 1HB CYS 7 1.884 0.980 -3.031 59 2HB CYS 7 2HB CYS 7 1.445 2.629 -2.620 60 H GLN 8 H GLN 8 3.265 4.586 -1.655 61 HA GLN 8 HA GLN 8 2.489 4.250 1.290 62 1HB GLN 8 1HB GLN 8 3.345 6.456 1.795 63 2HB GLN 8 2HB GLN 8 4.592 5.406 1.144 64 1HG GLN 8 2HG GLN 8 4.367 6.606 -1.124 65 2HG GLN 8 1HG GLN 8 3.205 7.696 -0.392 66 1HE2 GLN 8 2HE2 GLN 8 7.170 8.346 0.344 67 2HE2 GLN 8 1HE2 GLN 8 6.587 6.894 -0.616 68 H GLY 9 H GLY 9 1.666 6.169 -1.657 69 1HA GLY 9 1HA GLY 9 -1.175 6.062 -1.345 70 2HA GLY 9 2HA GLY 9 -0.700 7.457 -0.375 71 H ASP 10 H ASP 10 -1.013 6.194 -3.576 72 HA ASP 10 HA ASP 10 -0.979 7.096 -5.718 73 1HB ASP 10 1HB ASP 10 -2.565 8.767 -4.683 74 2HB ASP 10 2HB ASP 10 -1.222 9.874 -4.426 75 H ASP 11 H ASP 11 1.070 6.279 -6.037 76 HA ASP 11 HA ASP 11 3.502 7.962 -5.463 77 1HB ASP 11 1HB ASP 11 3.039 4.987 -6.170 78 2HB ASP 11 2HB ASP 11 4.637 5.685 -6.117 79 H GLN 12 H GLN 12 5.244 8.118 -6.863 80 HA GLN 12 HA GLN 12 4.580 8.839 -9.691 81 1HB GLN 12 2HB GLN 12 7.257 8.876 -8.170 82 2HB GLN 12 1HB GLN 12 7.074 9.406 -9.842 83 1HG GLN 12 1HG GLN 12 5.415 11.166 -9.141 84 2HG GLN 12 2HG GLN 12 5.577 10.681 -7.462 85 1HE2 GLN 12 2HE2 GLN 12 8.674 12.497 -7.058 86 2HE2 GLN 12 1HE2 GLN 12 7.458 11.334 -6.322 87 H GLU 13 H GLU 13 6.354 6.095 -8.204 88 HA GLU 13 HA GLU 13 6.806 4.935 -11.019 89 1HB GLU 13 1HB GLU 13 8.356 4.264 -8.435 90 2HB GLU 13 2HB GLU 13 8.657 3.595 -10.023 91 1HG GLU 13 2HG GLU 13 9.093 6.541 -9.253 92 2HG GLU 13 1HG GLU 13 10.329 5.311 -9.412 93 H LYS 14 H LYS 14 6.920 2.561 -11.042 94 HA LYS 14 HA LYS 14 4.274 1.469 -10.259 95 1HB LYS 14 1HB LYS 14 5.510 0.955 -12.463 96 2HB LYS 14 2HB LYS 14 6.615 -0.071 -11.547 97 1HG LYS 14 2HG LYS 14 4.546 -1.421 -10.762 98 2HG LYS 14 1HG LYS 14 3.559 -0.403 -11.799 99 1HD LYS 14 2HD LYS 14 4.856 -1.193 -13.819 100 2HD LYS 14 1HD LYS 14 5.851 -2.213 -12.771 101 1HE LYS 14 2HE LYS 14 3.750 -3.467 -12.020 102 2HE LYS 14 1HE LYS 14 2.775 -2.460 -13.097 103 1HZ LYS 14 1HZ LYS 14 4.069 -3.329 -14.980 104 2HZ LYS 14 3HZ LYS 14 4.979 -4.269 -13.971 105 3HZ LYS 14 2HZ LYS 14 3.361 -4.560 -14.136 106 H CYS 15 H CYS 15 3.842 -0.026 -8.650 107 HA CYS 15 HA CYS 15 6.026 -0.769 -6.662 108 1HB CYS 15 1HB CYS 15 4.945 0.517 -4.854 109 2HB CYS 15 2HB CYS 15 5.234 1.629 -6.204 110 H LEU 16 H LEU 16 5.202 -1.947 -4.849 111 HA LEU 16 HA LEU 16 3.019 -3.962 -5.360 112 1HB LEU 16 2HB LEU 16 4.685 -3.388 -2.832 113 2HB LEU 16 1HB LEU 16 3.525 -4.691 -2.963 114 HG LEU 16 HG LEU 16 6.034 -4.466 -4.727 115 1HD1 LEU 16 1HD1 LEU 16 6.657 -4.691 -2.329 116 2HD1 LEU 16 3HD1 LEU 16 5.595 -6.107 -2.148 117 3HD1 LEU 16 2HD1 LEU 16 7.031 -6.188 -3.206 118 1HD2 LEU 16 1HD2 LEU 16 4.078 -6.826 -4.276 119 2HD2 LEU 16 2HD2 LEU 16 4.244 -5.878 -5.774 120 3HD2 LEU 16 3HD2 LEU 16 5.588 -6.899 -5.227 121 H CYS 17 H CYS 17 1.002 -3.713 -4.720 122 HA CYS 17 HA CYS 17 0.182 -1.476 -2.763 123 1HB CYS 17 1HB CYS 17 -0.617 -1.396 -5.273 124 2HB CYS 17 2HB CYS 17 -1.726 -2.713 -4.828 125 H ASN 18 H ASN 18 0.529 -2.752 -0.984 126 HA ASN 18 HA ASN 18 0.187 -4.298 0.713 127 1HB ASN 18 1HB ASN 18 -2.300 -4.120 0.343 128 2HB ASN 18 2HB ASN 18 -2.233 -5.457 -0.785 129 1HD2 ASN 18 1HD2 ASN 18 -2.597 -7.781 1.894 130 2HD2 ASN 18 2HD2 ASN 18 -2.952 -7.276 0.166 131 H LYS 19 H LYS 19 -0.771 -6.410 -1.935 132 HA LYS 19 HA LYS 19 2.064 -7.146 -2.532 133 1HB LYS 19 1HB LYS 19 1.875 -9.580 -2.287 134 2HB LYS 19 2HB LYS 19 1.687 -8.761 -0.756 135 1HG LYS 19 1HG LYS 19 -0.859 -9.070 -0.946 136 2HG LYS 19 2HG LYS 19 -0.605 -9.999 -2.419 137 1HD LYS 19 2HD LYS 19 0.809 -11.662 -1.136 138 2HD LYS 19 1HD LYS 19 0.569 -10.725 0.344 139 1HE LYS 19 1HE LYS 19 -1.942 -11.108 0.183 140 2HE LYS 19 2HE LYS 19 -1.704 -12.049 -1.297 141 1HZ LYS 19 2HZ LYS 19 -0.569 -12.742 1.372 142 2HZ LYS 19 3HZ LYS 19 -1.859 -13.475 0.647 143 3HZ LYS 19 1HZ LYS 19 -0.350 -13.622 -0.009 144 H ASP 20 H ASP 20 0.299 -5.690 -4.018 145 HA ASP 20 HA ASP 20 -0.272 -7.478 -6.453 146 1HB ASP 20 1HB ASP 20 -1.831 -5.007 -5.446 147 2HB ASP 20 2HB ASP 20 -2.138 -5.858 -6.945 148 H GLU 21 H GLU 21 1.154 -6.999 -8.050 149 HA GLU 21 HA GLU 21 2.782 -4.624 -8.169 150 1HB GLU 21 1HB GLU 21 2.153 -6.759 -10.336 151 2HB GLU 21 2HB GLU 21 3.428 -5.567 -10.397 152 1HG GLU 21 1HG GLU 21 4.399 -6.599 -8.205 153 2HG GLU 21 2HG GLU 21 3.222 -7.886 -8.389 154 H CYS 22 H CYS 22 2.141 -2.699 -8.685 155 HA CYS 22 HA CYS 22 -0.448 -2.267 -10.247 156 1HB CYS 22 1HB CYS 22 -0.588 -2.305 -7.718 157 2HB CYS 22 2HB CYS 22 0.417 -0.839 -7.667 158 HA PRO 23 HA PRO 23 1.940 1.037 -12.457 159 1HB PRO 23 1HB PRO 23 -0.921 1.995 -13.044 160 2HB PRO 23 2HB PRO 23 0.468 1.896 -14.147 161 1HG PRO 23 2HG PRO 23 -1.421 -0.046 -14.219 162 2HG PRO 23 1HG PRO 23 0.296 -0.515 -14.293 163 1HD PRO 23 1HD PRO 23 -1.577 -0.616 -11.866 164 2HD PRO 23 2HD PRO 23 -0.366 -1.813 -12.424 165 HA PRO 24 HA PRO 24 2.107 4.705 -9.715 166 1HB PRO 24 1HB PRO 24 2.022 6.284 -12.381 167 2HB PRO 24 2HB PRO 24 3.064 6.567 -10.977 168 1HG PRO 24 2HG PRO 24 4.044 5.229 -13.128 169 2HG PRO 24 1HG PRO 24 4.424 4.664 -11.502 170 1HD PRO 24 2HD PRO 24 2.443 3.449 -13.450 171 2HD PRO 24 1HD PRO 24 3.489 2.658 -12.249 172 H GLY 25 H GLY 25 0.692 5.895 -8.623 173 1HA GLY 25 1HA GLY 25 -1.200 7.347 -8.213 174 2HA GLY 25 2HA GLY 25 -1.734 7.221 -9.869 175 H GLN 26 H GLN 26 -1.906 4.358 -10.012 176 HA GLN 26 HA GLN 26 -4.627 3.975 -9.114 177 1HB GLN 26 1HB GLN 26 -2.607 1.817 -10.014 178 2HB GLN 26 2HB GLN 26 -4.336 1.584 -9.930 179 1HG GLN 26 2HG GLN 26 -2.909 3.534 -11.843 180 2HG GLN 26 1HG GLN 26 -3.444 1.921 -12.241 181 1HE2 GLN 26 2HE2 GLN 26 -6.834 2.983 -12.818 182 2HE2 GLN 26 1HE2 GLN 26 -5.611 1.615 -12.793 183 H CYS 27 H CYS 27 -1.743 3.203 -7.233 184 HA CYS 27 HA CYS 27 -3.039 1.135 -5.558 185 1HB CYS 27 1HB CYS 27 -0.594 1.250 -5.797 186 2HB CYS 27 2HB CYS 27 -0.541 2.816 -4.937 187 NH1 ARG 28 NH1 ARG 28 -5.379 7.879 -5.972 188 NH2 ARG 28 NH2 ARG 28 -6.574 7.659 -7.889 189 H ARG 28 H ARG 28 -4.718 1.578 -4.378 190 HA ARG 28 HA ARG 28 -5.090 4.247 -2.935 191 1HB ARG 28 1HB ARG 28 -7.137 2.114 -3.838 192 2HB ARG 28 2HB ARG 28 -7.540 3.567 -2.949 193 1HG ARG 28 1HG ARG 28 -6.465 3.422 -5.809 194 2HG ARG 28 2HG ARG 28 -8.090 3.841 -5.299 195 1HD ARG 28 1HD ARG 28 -7.195 5.951 -4.174 196 2HD ARG 28 2HD ARG 28 -5.556 5.508 -4.692 197 HE ARG 28 HE ARG 28 -7.524 5.650 -6.940 198 1HH1 ARG 28 2HH1 ARG 28 -5.154 7.504 -5.044 199 2HH1 ARG 28 1HH1 ARG 28 -4.990 8.724 -6.404 200 1HH2 ARG 28 1HH2 ARG 28 -7.262 7.119 -8.426 201 2HH2 ARG 28 2HH2 ARG 28 -6.102 8.520 -8.185 202 H PHE 29 H PHE 29 -5.674 4.344 -0.856 203 HA PHE 29 HA PHE 29 -5.028 1.874 0.872 204 1HB PHE 29 2HB PHE 29 -4.180 4.819 1.173 205 2HB PHE 29 1HB PHE 29 -4.077 3.667 2.473 206 HD1 PHE 29 HD1 PHE 29 -2.862 4.211 -1.079 207 HD2 PHE 29 HD2 PHE 29 -2.189 2.187 2.662 208 HE1 PHE 29 HE1 PHE 29 -0.772 3.281 -1.949 209 HE2 PHE 29 HE2 PHE 29 -0.088 1.270 1.770 210 HZ PHE 29 HZ PHE 29 0.594 1.768 -0.547 211 HA PRO 30 HA PRO 30 -9.204 3.372 2.393 212 1HB PRO 30 1HB PRO 30 -10.494 0.956 2.673 213 2HB PRO 30 2HB PRO 30 -10.239 1.741 1.112 214 1HG PRO 30 1HG PRO 30 -8.601 -0.517 2.335 215 2HG PRO 30 2HG PRO 30 -9.227 -0.415 0.704 216 1HD PRO 30 1HD PRO 30 -6.610 0.278 1.445 217 2HD PRO 30 2HD PRO 30 -7.424 1.017 0.032 218 NH1 ARG 31 NH1 ARG 31 -12.360 6.433 8.878 219 NH2 ARG 31 NH2 ARG 31 -10.901 7.354 10.355 220 H ARG 31 H ARG 31 -10.150 3.419 4.383 221 HA ARG 31 HA ARG 31 -8.265 3.225 6.604 222 1HB ARG 31 1HB ARG 31 -11.200 4.195 6.470 223 2HB ARG 31 2HB ARG 31 -10.193 4.353 7.894 224 1HG ARG 31 2HG ARG 31 -8.521 5.757 6.616 225 2HG ARG 31 1HG ARG 31 -9.535 5.639 5.188 226 1HD ARG 31 2HD ARG 31 -10.013 7.762 6.152 227 2HD ARG 31 1HD ARG 31 -11.442 6.791 6.416 228 HE ARG 31 HE ARG 31 -9.387 7.663 8.526 229 1HH1 ARG 31 2HH1 ARG 31 -12.554 6.162 7.907 230 2HH1 ARG 31 1HH1 ARG 31 -12.984 6.316 9.685 231 1HH2 ARG 31 2HH2 ARG 31 -9.984 7.785 10.516 232 2HH2 ARG 31 1HH2 ARG 31 -11.626 7.172 11.058 233 H GLY 32 H GLY 32 -8.976 2.655 8.824 234 1HA GLY 32 1HA GLY 32 -9.876 1.258 10.510 235 2HA GLY 32 2HA GLY 32 -11.090 0.719 9.372 236 H ASP 33 H ASP 33 -10.953 -1.339 8.768 237 HA ASP 33 HA ASP 33 -8.282 -2.837 8.764 238 1HB ASP 33 2HB ASP 33 -9.673 -3.518 10.794 239 2HB ASP 33 1HB ASP 33 -10.941 -4.082 9.719 240 H ALA 34 H ALA 34 -8.666 -1.679 6.614 241 HA ALA 34 HA ALA 34 -9.609 -3.851 4.679 242 1HB ALA 34 1HB ALA 34 -10.064 -0.818 4.309 243 2HB ALA 34 3HB ALA 34 -10.410 -2.087 3.104 244 3HB ALA 34 2HB ALA 34 -11.317 -2.048 4.630 245 H ASP 35 H ASP 35 -8.098 -4.420 3.409 246 HA ASP 35 HA ASP 35 -5.362 -3.368 3.682 247 1HB ASP 35 1HB ASP 35 -6.403 -5.663 1.910 248 2HB ASP 35 2HB ASP 35 -4.715 -5.215 2.028 249 HA PRO 36 HA PRO 36 -5.064 -0.622 0.057 250 1HB PRO 36 2HB PRO 36 -2.249 -1.757 -0.319 251 2HB PRO 36 1HB PRO 36 -2.781 -0.066 -0.295 252 1HG PRO 36 1HG PRO 36 -1.609 -1.156 1.911 253 2HG PRO 36 2HG PRO 36 -3.017 -0.083 2.105 254 1HD PRO 36 1HD PRO 36 -2.979 -3.131 2.274 255 2HD PRO 36 2HD PRO 36 -3.850 -1.925 3.263 256 OH TYR 37 OH TYR 37 -10.504 2.199 -3.220 257 H TYR 37 H TYR 37 -5.686 -0.744 -1.993 258 HA TYR 37 HA TYR 37 -5.395 -3.380 -3.543 259 1HB TYR 37 2HB TYR 37 -7.651 -3.162 -4.368 260 2HB TYR 37 1HB TYR 37 -7.634 -3.240 -2.637 261 HD1 TYR 37 HD1 TYR 37 -8.340 -1.033 -5.552 262 HD2 TYR 37 HD2 TYR 37 -8.357 -1.278 -1.265 263 HE1 TYR 37 HE1 TYR 37 -9.669 1.035 -5.435 264 HE2 TYR 37 HE2 TYR 37 -9.687 0.775 -1.145 265 HH TYR 37 HH TYR 37 -10.666 2.518 -4.111 266 H CYS 38 H CYS 38 -5.028 -3.320 -5.645 267 HA CYS 38 HA CYS 38 -4.253 -0.724 -7.012 268 1HB CYS 38 1HB CYS 38 -2.859 -2.859 -7.247 269 2HB CYS 38 2HB CYS 38 -4.181 -3.564 -8.209 270 H GLU 39 H GLU 39 -5.876 0.388 -7.935 271 HA GLU 39 HA GLU 39 -8.579 -0.752 -8.244 272 1HB GLU 39 1HB GLU 39 -9.382 1.426 -8.671 273 2HB GLU 39 2HB GLU 39 -8.181 1.542 -7.405 274 1HG GLU 39 2HG GLU 39 -6.500 2.356 -9.205 275 2HG GLU 39 1HG GLU 39 -7.827 2.382 -10.353 Start of MODEL 13 Raw file had 275 H/Q atoms Start of MODEL 13 1 1H ALA 1 3H ALA 1 9.295 -9.461 -15.368 2 2H ALA 1 2H ALA 1 10.495 -10.480 -14.866 3 3H ALA 1 1H ALA 1 8.991 -11.076 -15.200 4 HA ALA 1 HA ALA 1 8.002 -9.881 -13.364 5 1HB ALA 1 1HB ALA 1 8.753 -12.200 -12.958 6 2HB ALA 1 3HB ALA 1 10.401 -11.650 -12.563 7 3HB ALA 1 2HB ALA 1 9.035 -11.214 -11.510 8 HA PRO 2 HA PRO 2 11.006 -6.350 -12.704 9 1HB PRO 2 2HB PRO 2 9.220 -4.340 -12.061 10 2HB PRO 2 1HB PRO 2 9.445 -4.959 -13.707 11 1HG PRO 2 1HG PRO 2 7.262 -5.729 -11.705 12 2HG PRO 2 2HG PRO 2 7.060 -5.272 -13.412 13 1HD PRO 2 1HD PRO 2 7.149 -7.917 -12.578 14 2HD PRO 2 2HD PRO 2 7.796 -7.430 -14.174 15 NH1 ARG 3 NH1 ARG 3 18.146 -7.467 -7.651 16 NH2 ARG 3 NH2 ARG 3 17.317 -7.275 -5.542 17 H ARG 3 H ARG 3 12.062 -5.541 -10.947 18 HA ARG 3 HA ARG 3 11.316 -6.516 -8.196 19 1HB ARG 3 1HB ARG 3 13.828 -5.098 -9.282 20 2HB ARG 3 2HB ARG 3 13.578 -5.521 -7.603 21 1HG ARG 3 1HG ARG 3 13.359 -7.982 -8.235 22 2HG ARG 3 2HG ARG 3 13.636 -7.549 -9.913 23 1HD ARG 3 1HD ARG 3 15.733 -8.343 -9.108 24 2HD ARG 3 2HD ARG 3 15.922 -6.597 -9.291 25 HE ARG 3 HE ARG 3 15.126 -7.196 -6.518 26 1HH1 ARG 3 2HH1 ARG 3 17.948 -7.519 -8.656 27 2HH1 ARG 3 1HH1 ARG 3 19.069 -7.497 -7.204 28 1HH2 ARG 3 1HH2 ARG 3 16.491 -7.183 -4.941 29 2HH2 ARG 3 2HH2 ARG 3 18.296 -7.320 -5.240 30 H LEU 4 H LEU 4 9.611 -5.276 -7.599 31 HA LEU 4 HA LEU 4 9.611 -2.289 -7.910 32 1HB LEU 4 1HB LEU 4 7.405 -4.281 -7.180 33 2HB LEU 4 2HB LEU 4 7.194 -2.555 -7.381 34 HG LEU 4 HG LEU 4 8.104 -4.458 -9.616 35 1HD1 LEU 4 3HD1 LEU 4 5.759 -4.819 -8.903 36 2HD1 LEU 4 1HD1 LEU 4 5.379 -3.097 -9.104 37 3HD1 LEU 4 2HD1 LEU 4 5.808 -4.099 -10.522 38 1HD2 LEU 4 3HD2 LEU 4 7.432 -1.447 -9.771 39 2HD2 LEU 4 2HD2 LEU 4 9.016 -2.192 -10.088 40 3HD2 LEU 4 1HD2 LEU 4 7.659 -2.517 -11.176 41 HA PRO 5 HA PRO 5 10.058 -1.508 -3.314 42 1HB PRO 5 1HB PRO 5 8.630 1.045 -4.265 43 2HB PRO 5 2HB PRO 5 9.997 0.892 -3.138 44 1HG PRO 5 2HG PRO 5 10.465 1.673 -5.687 45 2HG PRO 5 1HG PRO 5 11.551 0.466 -4.953 46 1HD PRO 5 1HD PRO 5 9.219 -0.035 -6.888 47 2HD PRO 5 2HD PRO 5 10.866 -0.740 -6.890 48 H GLN 6 H GLN 6 8.453 -0.565 -1.619 49 HA GLN 6 HA GLN 6 5.693 -1.771 -1.977 50 1HB GLN 6 1HB GLN 6 7.122 -2.347 0.049 51 2HB GLN 6 2HB GLN 6 6.989 -0.685 0.593 52 1HG GLN 6 1HG GLN 6 5.400 -2.000 1.820 53 2HG GLN 6 2HG GLN 6 4.466 -0.979 0.742 54 1HE2 GLN 6 2HE2 GLN 6 2.695 -3.998 -0.097 55 2HE2 GLN 6 1HE2 GLN 6 2.665 -2.260 0.493 56 H CYS 7 H CYS 7 3.963 -0.589 -1.926 57 HA CYS 7 HA CYS 7 4.043 2.224 -2.847 58 1HB CYS 7 1HB CYS 7 1.638 0.468 -2.063 59 2HB CYS 7 2HB CYS 7 1.482 2.100 -2.733 60 H GLN 8 H GLN 8 3.328 4.068 -1.896 61 HA GLN 8 HA GLN 8 3.168 4.136 1.169 62 1HB GLN 8 2HB GLN 8 4.221 6.274 -0.777 63 2HB GLN 8 1HB GLN 8 4.002 6.523 0.955 64 1HG GLN 8 2HG GLN 8 5.639 4.670 1.456 65 2HG GLN 8 1HG GLN 8 5.879 4.389 -0.259 66 1HE2 GLN 8 2HE2 GLN 8 8.153 7.174 -0.581 67 2HE2 GLN 8 1HE2 GLN 8 7.193 5.858 -1.429 68 H GLY 9 H GLY 9 1.913 6.097 -1.631 69 1HA GLY 9 1HA GLY 9 -0.873 5.994 -0.615 70 2HA GLY 9 2HA GLY 9 -0.122 7.505 -0.130 71 H ASP 10 H ASP 10 -1.025 5.525 -2.930 72 HA ASP 10 HA ASP 10 -1.369 5.942 -5.186 73 1HB ASP 10 1HB ASP 10 -2.131 8.782 -4.290 74 2HB ASP 10 2HB ASP 10 -2.402 8.080 -5.878 75 H ASP 11 H ASP 11 0.657 5.537 -5.800 76 HA ASP 11 HA ASP 11 2.839 7.303 -5.105 77 1HB ASP 11 1HB ASP 11 2.674 4.567 -6.549 78 2HB ASP 11 2HB ASP 11 4.204 5.345 -6.228 79 H GLN 12 H GLN 12 4.709 7.719 -6.361 80 HA GLN 12 HA GLN 12 4.161 9.112 -8.987 81 1HB GLN 12 2HB GLN 12 6.715 8.948 -7.278 82 2HB GLN 12 1HB GLN 12 6.622 9.790 -8.825 83 1HG GLN 12 1HG GLN 12 4.798 11.299 -7.917 84 2HG GLN 12 2HG GLN 12 4.910 10.498 -6.360 85 1HE2 GLN 12 2HE2 GLN 12 7.681 13.357 -7.219 86 2HE2 GLN 12 1HE2 GLN 12 6.360 12.880 -8.403 87 H GLU 13 H GLU 13 6.121 6.281 -7.896 88 HA GLU 13 HA GLU 13 6.182 5.359 -10.826 89 1HB GLU 13 1HB GLU 13 8.433 4.941 -8.739 90 2HB GLU 13 2HB GLU 13 8.373 4.186 -10.322 91 1HG GLU 13 2HG GLU 13 8.456 6.425 -11.464 92 2HG GLU 13 1HG GLU 13 8.558 7.230 -9.902 93 H LYS 14 H LYS 14 6.692 2.946 -10.885 94 HA LYS 14 HA LYS 14 4.280 1.660 -9.858 95 1HB LYS 14 1HB LYS 14 5.414 1.235 -12.109 96 2HB LYS 14 2HB LYS 14 6.672 0.318 -11.276 97 1HG LYS 14 2HG LYS 14 4.925 -1.317 -10.466 98 2HG LYS 14 1HG LYS 14 3.666 -0.339 -11.198 99 1HD LYS 14 1HD LYS 14 4.684 -0.736 -13.486 100 2HD LYS 14 2HD LYS 14 5.902 -1.779 -12.740 101 1HE LYS 14 2HE LYS 14 4.029 -3.294 -11.860 102 2HE LYS 14 1HE LYS 14 2.835 -2.249 -12.637 103 1HZ LYS 14 2HZ LYS 14 4.991 -3.730 -14.068 104 2HZ LYS 14 3HZ LYS 14 3.396 -4.159 -14.013 105 3HZ LYS 14 1HZ LYS 14 3.854 -2.773 -14.788 106 H CYS 15 H CYS 15 3.980 0.054 -8.344 107 HA CYS 15 HA CYS 15 6.138 -0.854 -6.479 108 1HB CYS 15 1HB CYS 15 5.315 0.435 -4.487 109 2HB CYS 15 2HB CYS 15 5.892 1.528 -5.756 110 H LEU 16 H LEU 16 5.211 -1.942 -4.577 111 HA LEU 16 HA LEU 16 3.040 -3.870 -5.324 112 1HB LEU 16 1HB LEU 16 4.759 -3.546 -2.792 113 2HB LEU 16 2HB LEU 16 3.557 -4.796 -2.934 114 HG LEU 16 HG LEU 16 5.899 -4.551 -4.912 115 1HD1 LEU 16 3HD2 LEU 16 6.781 -4.832 -2.595 116 2HD1 LEU 16 1HD2 LEU 16 5.728 -6.242 -2.330 117 3HD1 LEU 16 2HD2 LEU 16 7.038 -6.311 -3.541 118 1HD2 LEU 16 2HD1 LEU 16 3.938 -5.945 -5.730 119 2HD2 LEU 16 1HD1 LEU 16 5.365 -6.954 -5.423 120 3HD2 LEU 16 3HD1 LEU 16 4.023 -6.929 -4.251 121 H CYS 17 H CYS 17 0.980 -3.341 -5.027 122 HA CYS 17 HA CYS 17 0.065 -1.383 -2.883 123 1HB CYS 17 1HB CYS 17 -0.692 -1.323 -5.398 124 2HB CYS 17 2HB CYS 17 -1.769 -2.673 -4.976 125 H ASN 18 H ASN 18 0.592 -2.773 -1.196 126 HA ASN 18 HA ASN 18 0.336 -4.344 0.487 127 1HB ASN 18 1HB ASN 18 -2.175 -4.095 0.305 128 2HB ASN 18 2HB ASN 18 -2.214 -5.422 -0.839 129 1HD2 ASN 18 1HD2 ASN 18 -2.509 -7.715 1.874 130 2HD2 ASN 18 2HD2 ASN 18 -2.998 -7.168 0.191 131 H LYS 19 H LYS 19 -0.894 -6.410 -2.069 132 HA LYS 19 HA LYS 19 1.859 -7.707 -2.432 133 1HB LYS 19 2HB LYS 19 -0.884 -9.068 -2.828 134 2HB LYS 19 1HB LYS 19 0.696 -9.808 -3.043 135 1HG LYS 19 2HG LYS 19 1.169 -9.303 -0.546 136 2HG LYS 19 1HG LYS 19 -0.517 -8.833 -0.395 137 1HD LYS 19 2HD LYS 19 -1.250 -11.121 -1.196 138 2HD LYS 19 1HD LYS 19 0.444 -11.611 -1.332 139 1HE LYS 19 1HE LYS 19 0.756 -11.200 1.166 140 2HE LYS 19 2HE LYS 19 -0.944 -10.725 1.296 141 1HZ LYS 19 2HZ LYS 19 -1.565 -12.960 0.529 142 2HZ LYS 19 1HZ LYS 19 0.022 -13.404 0.408 143 3HZ LYS 19 3HZ LYS 19 -0.625 -13.045 1.885 144 H ASP 20 H ASP 20 -0.737 -6.117 -4.174 145 HA ASP 20 HA ASP 20 -0.270 -7.494 -6.767 146 1HB ASP 20 1HB ASP 20 -1.926 -4.957 -6.131 147 2HB ASP 20 2HB ASP 20 -1.910 -5.787 -7.680 148 H GLU 21 H GLU 21 1.226 -6.959 -8.308 149 HA GLU 21 HA GLU 21 3.010 -4.637 -8.128 150 1HB GLU 21 1HB GLU 21 2.483 -6.714 -10.379 151 2HB GLU 21 2HB GLU 21 3.761 -5.528 -10.360 152 1HG GLU 21 1HG GLU 21 4.615 -6.591 -8.134 153 2HG GLU 21 2HG GLU 21 3.446 -7.872 -8.395 154 H CYS 22 H CYS 22 2.105 -2.736 -8.346 155 HA CYS 22 HA CYS 22 -0.291 -2.343 -10.181 156 1HB CYS 22 1HB CYS 22 -0.667 -2.470 -7.716 157 2HB CYS 22 2HB CYS 22 0.316 -1.001 -7.495 158 HA PRO 23 HA PRO 23 2.190 1.072 -12.134 159 1HB PRO 23 1HB PRO 23 -0.607 1.801 -13.154 160 2HB PRO 23 2HB PRO 23 0.932 1.777 -14.040 161 1HG PRO 23 2HG PRO 23 -0.773 -0.306 -14.335 162 2HG PRO 23 1HG PRO 23 0.962 -0.645 -14.123 163 1HD PRO 23 1HD PRO 23 -1.252 -0.807 -11.987 164 2HD PRO 23 2HD PRO 23 0.087 -1.950 -12.341 165 HA PRO 24 HA PRO 24 1.624 4.397 -9.212 166 1HB PRO 24 1HB PRO 24 2.633 6.660 -10.600 167 2HB PRO 24 2HB PRO 24 3.541 5.383 -9.797 168 1HG PRO 24 2HG PRO 24 2.990 5.718 -12.744 169 2HG PRO 24 1HG PRO 24 4.439 5.105 -11.986 170 1HD PRO 24 2HD PRO 24 2.540 3.424 -13.119 171 2HD PRO 24 1HD PRO 24 3.591 2.919 -11.776 172 H GLY 25 H GLY 25 0.124 5.722 -8.443 173 1HA GLY 25 1HA GLY 25 -1.741 7.390 -8.573 174 2HA GLY 25 2HA GLY 25 -2.007 7.012 -10.259 175 H GLN 26 H GLN 26 -2.228 4.312 -10.333 176 HA GLN 26 HA GLN 26 -4.928 3.725 -9.501 177 1HB GLN 26 1HB GLN 26 -2.652 1.793 -10.304 178 2HB GLN 26 2HB GLN 26 -4.314 1.298 -10.118 179 1HG GLN 26 2HG GLN 26 -4.956 3.130 -11.874 180 2HG GLN 26 1HG GLN 26 -3.238 3.294 -12.193 181 1HE2 GLN 26 2HE2 GLN 26 -5.136 0.290 -14.060 182 2HE2 GLN 26 1HE2 GLN 26 -5.963 1.692 -13.209 183 H CYS 27 H CYS 27 -2.000 3.068 -7.546 184 HA CYS 27 HA CYS 27 -3.234 1.066 -5.808 185 1HB CYS 27 1HB CYS 27 -0.773 1.314 -6.015 186 2HB CYS 27 2HB CYS 27 -0.834 2.896 -5.197 187 NH1 ARG 28 NH1 ARG 28 -6.660 6.638 -7.573 188 NH2 ARG 28 NH2 ARG 28 -8.030 5.617 -9.071 189 H ARG 28 H ARG 28 -5.043 1.531 -4.755 190 HA ARG 28 HA ARG 28 -5.528 4.157 -3.350 191 1HB ARG 28 1HB ARG 28 -7.374 1.695 -3.533 192 2HB ARG 28 2HB ARG 28 -7.814 3.309 -3.004 193 1HG ARG 28 2HG ARG 28 -7.139 2.396 -5.830 194 2HG ARG 28 1HG ARG 28 -8.698 2.892 -5.197 195 1HD ARG 28 1HD ARG 28 -7.830 5.284 -4.935 196 2HD ARG 28 2HD ARG 28 -6.262 4.756 -5.591 197 HE ARG 28 HE ARG 28 -8.569 4.032 -7.343 198 1HH1 ARG 28 2HH1 ARG 28 -6.272 6.651 -6.623 199 2HH1 ARG 28 1HH1 ARG 28 -6.460 7.304 -8.328 200 1HH2 ARG 28 2HH2 ARG 28 -8.687 4.854 -9.264 201 2HH2 ARG 28 1HH2 ARG 28 -7.737 6.355 -9.721 202 H PHE 29 H PHE 29 -5.976 4.336 -1.181 203 HA PHE 29 HA PHE 29 -5.048 2.054 0.684 204 1HB PHE 29 1HB PHE 29 -4.290 5.033 0.724 205 2HB PHE 29 2HB PHE 29 -4.225 4.054 2.159 206 HD1 PHE 29 HD1 PHE 29 -2.858 4.174 -1.381 207 HD2 PHE 29 HD2 PHE 29 -2.369 2.605 2.601 208 HE1 PHE 29 HE1 PHE 29 -0.685 3.222 -2.010 209 HE2 PHE 29 HE2 PHE 29 -0.192 1.669 1.950 210 HZ PHE 29 HZ PHE 29 0.638 1.950 -0.348 211 HA PRO 30 HA PRO 30 -9.310 3.379 2.112 212 1HB PRO 30 1HB PRO 30 -10.406 0.902 2.607 213 2HB PRO 30 2HB PRO 30 -10.229 1.564 0.980 214 1HG PRO 30 1HG PRO 30 -8.351 -0.397 2.396 215 2HG PRO 30 2HG PRO 30 -9.055 -0.562 0.779 216 1HD PRO 30 1HD PRO 30 -6.509 0.434 1.231 217 2HD PRO 30 2HD PRO 30 -7.491 1.035 -0.141 218 NH1 ARG 31 NH1 ARG 31 -12.146 9.293 7.522 219 NH2 ARG 31 NH2 ARG 31 -11.140 8.759 9.490 220 H ARG 31 H ARG 31 -10.210 3.530 4.119 221 HA ARG 31 HA ARG 31 -8.290 3.608 6.312 222 1HB ARG 31 1HB ARG 31 -11.289 4.348 6.184 223 2HB ARG 31 2HB ARG 31 -10.277 4.661 7.579 224 1HG ARG 31 1HG ARG 31 -8.735 6.116 6.210 225 2HG ARG 31 2HG ARG 31 -9.724 5.819 4.791 226 1HD ARG 31 2HD ARG 31 -10.378 7.964 5.600 227 2HD ARG 31 1HD ARG 31 -11.727 6.879 5.945 228 HE ARG 31 HE ARG 31 -10.002 7.000 8.318 229 1HH1 ARG 31 1HH1 ARG 31 -12.256 9.086 6.524 230 2HH1 ARG 31 2HH1 ARG 31 -12.615 10.036 8.052 231 1HH2 ARG 31 1HH2 ARG 31 -10.486 8.149 9.993 232 2HH2 ARG 31 2HH2 ARG 31 -11.679 9.539 9.882 233 H GLY 32 H GLY 32 -8.790 3.058 8.545 234 1HA GLY 32 1HA GLY 32 -9.490 1.666 10.337 235 2HA GLY 32 2HA GLY 32 -10.749 1.022 9.309 236 H ASP 33 H ASP 33 -10.567 -1.078 9.148 237 HA ASP 33 HA ASP 33 -7.830 -2.471 8.927 238 1HB ASP 33 2HB ASP 33 -9.155 -3.097 11.015 239 2HB ASP 33 1HB ASP 33 -10.429 -3.741 9.993 240 H ALA 34 H ALA 34 -8.473 -1.290 6.764 241 HA ALA 34 HA ALA 34 -9.366 -3.552 4.892 242 1HB ALA 34 2HB ALA 34 -11.047 -1.711 4.887 243 2HB ALA 34 1HB ALA 34 -9.784 -0.524 4.463 244 3HB ALA 34 3HB ALA 34 -10.215 -1.825 3.324 245 H ASP 35 H ASP 35 -7.933 -4.136 3.556 246 HA ASP 35 HA ASP 35 -5.159 -3.093 3.692 247 1HB ASP 35 1HB ASP 35 -6.283 -5.495 2.129 248 2HB ASP 35 2HB ASP 35 -4.589 -5.049 2.145 249 HA PRO 36 HA PRO 36 -5.059 -0.590 -0.118 250 1HB PRO 36 1HB PRO 36 -2.260 -1.746 -0.553 251 2HB PRO 36 2HB PRO 36 -2.790 -0.056 -0.616 252 1HG PRO 36 1HG PRO 36 -1.510 -0.994 1.594 253 2HG PRO 36 2HG PRO 36 -2.910 0.088 1.786 254 1HD PRO 36 1HD PRO 36 -2.851 -2.946 2.149 255 2HD PRO 36 2HD PRO 36 -3.676 -1.680 3.103 256 OH TYR 37 OH TYR 37 -10.901 1.734 -3.435 257 H TYR 37 H TYR 37 -5.698 -0.803 -2.146 258 HA TYR 37 HA TYR 37 -5.379 -3.468 -3.634 259 1HB TYR 37 1HB TYR 37 -7.676 -3.448 -4.329 260 2HB TYR 37 2HB TYR 37 -7.597 -3.420 -2.599 261 HD1 TYR 37 HD1 TYR 37 -8.546 -1.460 -5.615 262 HD2 TYR 37 HD2 TYR 37 -8.412 -1.410 -1.318 263 HE1 TYR 37 HE1 TYR 37 -10.026 0.495 -5.586 264 HE2 TYR 37 HE2 TYR 37 -9.913 0.538 -1.300 265 HH TYR 37 HH TYR 37 -11.104 1.978 -4.341 266 H CYS 38 H CYS 38 -5.161 -3.409 -5.789 267 HA CYS 38 HA CYS 38 -4.321 -0.808 -7.062 268 1HB CYS 38 1HB CYS 38 -2.996 -2.965 -7.302 269 2HB CYS 38 2HB CYS 38 -4.299 -3.612 -8.329 270 H GLU 39 H GLU 39 -5.894 0.420 -7.843 271 HA GLU 39 HA GLU 39 -8.451 -0.733 -9.039 272 1HB GLU 39 2HB GLU 39 -8.552 1.048 -7.257 273 2HB GLU 39 1HB GLU 39 -7.730 2.177 -8.325 274 1HG GLU 39 1HG GLU 39 -9.633 2.000 -9.976 275 2HG GLU 39 2HG GLU 39 -10.444 0.829 -8.939 Start of MODEL 14 Raw file had 275 H/Q atoms Start of MODEL 14 1 1H ALA 1 2H ALA 1 17.370 -6.959 -13.625 2 2H ALA 1 3H ALA 1 18.103 -7.023 -12.146 3 3H ALA 1 1H ALA 1 18.225 -8.303 -13.184 4 HA ALA 1 HA ALA 1 15.878 -8.776 -13.037 5 1HB ALA 1 1HB ALA 1 17.380 -9.959 -11.479 6 2HB ALA 1 2HB ALA 1 17.270 -8.632 -10.291 7 3HB ALA 1 3HB ALA 1 15.833 -9.607 -10.685 8 HA PRO 2 HA PRO 2 13.746 -4.768 -11.944 9 1HB PRO 2 1HB PRO 2 11.259 -6.465 -12.489 10 2HB PRO 2 2HB PRO 2 11.644 -4.823 -13.037 11 1HG PRO 2 2HG PRO 2 11.928 -6.928 -14.743 12 2HG PRO 2 1HG PRO 2 13.157 -5.641 -14.726 13 1HD PRO 2 1HD PRO 2 13.329 -8.409 -13.407 14 2HD PRO 2 2HD PRO 2 14.562 -7.502 -14.333 15 NH1 ARG 3 NH1 ARG 3 15.445 -8.492 -4.438 16 NH2 ARG 3 NH2 ARG 3 15.313 -6.956 -2.768 17 H ARG 3 H ARG 3 13.574 -4.190 -9.873 18 HA ARG 3 HA ARG 3 12.123 -5.938 -7.823 19 1HB ARG 3 1HB ARG 3 14.630 -4.160 -7.554 20 2HB ARG 3 2HB ARG 3 13.694 -4.718 -6.189 21 1HG ARG 3 1HG ARG 3 14.082 -7.138 -6.872 22 2HG ARG 3 2HG ARG 3 15.036 -6.580 -8.234 23 1HD ARG 3 1HD ARG 3 16.624 -7.213 -6.550 24 2HD ARG 3 2HD ARG 3 16.675 -5.468 -6.648 25 HE ARG 3 HE ARG 3 15.788 -5.274 -4.408 26 1HH1 ARG 3 2HH1 ARG 3 15.604 -8.675 -5.435 27 2HH1 ARG 3 1HH1 ARG 3 15.240 -9.187 -3.711 28 1HH2 ARG 3 1HH2 ARG 3 15.369 -5.971 -2.489 29 2HH2 ARG 3 2HH2 ARG 3 15.117 -7.758 -2.159 30 H LEU 4 H LEU 4 10.171 -5.034 -7.636 31 HA LEU 4 HA LEU 4 9.640 -2.131 -7.891 32 1HB LEU 4 1HB LEU 4 7.775 -4.403 -7.031 33 2HB LEU 4 2HB LEU 4 7.309 -2.752 -7.391 34 HG LEU 4 HG LEU 4 8.478 -4.744 -9.418 35 1HD1 LEU 4 1HD1 LEU 4 6.143 -5.243 -8.646 36 2HD1 LEU 4 3HD1 LEU 4 5.630 -3.593 -9.078 37 3HD1 LEU 4 2HD1 LEU 4 6.160 -4.733 -10.347 38 1HD2 LEU 4 2HD2 LEU 4 7.461 -1.866 -9.932 39 2HD2 LEU 4 1HD2 LEU 4 9.138 -2.434 -10.122 40 3HD2 LEU 4 3HD2 LEU 4 7.869 -3.057 -11.189 41 HA PRO 5 HA PRO 5 9.973 -1.210 -3.301 42 1HB PRO 5 1HB PRO 5 8.260 1.148 -4.287 43 2HB PRO 5 2HB PRO 5 9.639 1.168 -3.166 44 1HG PRO 5 1HG PRO 5 10.001 1.958 -5.732 45 2HG PRO 5 2HG PRO 5 11.225 0.900 -4.983 46 1HD PRO 5 1HD PRO 5 8.960 0.093 -6.894 47 2HD PRO 5 2HD PRO 5 10.678 -0.411 -6.900 48 H GLN 6 H GLN 6 8.312 -0.510 -1.615 49 HA GLN 6 HA GLN 6 5.588 -1.802 -2.011 50 1HB GLN 6 1HB GLN 6 6.907 -2.495 -0.014 51 2HB GLN 6 2HB GLN 6 6.943 -0.842 0.575 52 1HG GLN 6 2HG GLN 6 5.286 -2.110 1.804 53 2HG GLN 6 1HG GLN 6 4.464 -0.873 0.875 54 1HE2 GLN 6 2HE2 GLN 6 3.837 -4.797 -0.349 55 2HE2 GLN 6 1HE2 GLN 6 5.524 -4.235 0.109 56 H CYS 7 H CYS 7 3.856 -0.630 -1.953 57 HA CYS 7 HA CYS 7 3.960 2.157 -2.915 58 1HB CYS 7 1HB CYS 7 1.564 0.394 -2.127 59 2HB CYS 7 2HB CYS 7 1.388 2.017 -2.813 60 H GLN 8 H GLN 8 3.074 4.015 -2.068 61 HA GLN 8 HA GLN 8 2.945 4.229 0.997 62 1HB GLN 8 1HB GLN 8 4.009 6.280 -1.045 63 2HB GLN 8 2HB GLN 8 3.751 6.606 0.668 64 1HG GLN 8 2HG GLN 8 5.392 4.793 1.300 65 2HG GLN 8 1HG GLN 8 5.677 4.449 -0.397 66 1HE2 GLN 8 2HE2 GLN 8 7.573 7.682 1.238 67 2HE2 GLN 8 1HE2 GLN 8 6.366 6.680 2.192 68 H GLY 9 H GLY 9 1.704 6.029 -1.909 69 1HA GLY 9 1HA GLY 9 -1.088 5.970 -1.146 70 2HA GLY 9 2HA GLY 9 -0.416 7.385 -0.343 71 H ASP 10 H ASP 10 -1.206 5.952 -3.411 72 HA ASP 10 HA ASP 10 -1.445 6.738 -5.590 73 1HB ASP 10 1HB ASP 10 -2.890 8.492 -4.435 74 2HB ASP 10 2HB ASP 10 -1.523 9.602 -4.470 75 H ASP 11 H ASP 11 0.523 5.921 -6.142 76 HA ASP 11 HA ASP 11 2.997 7.207 -5.275 77 1HB ASP 11 1HB ASP 11 2.369 4.586 -6.799 78 2HB ASP 11 2HB ASP 11 4.004 5.068 -6.422 79 H GLN 12 H GLN 12 4.866 7.541 -6.393 80 HA GLN 12 HA GLN 12 4.635 8.886 -9.090 81 1HB GLN 12 1HB GLN 12 7.055 8.589 -7.198 82 2HB GLN 12 2HB GLN 12 7.082 9.428 -8.747 83 1HG GLN 12 1HG GLN 12 5.326 11.054 -7.953 84 2HG GLN 12 2HG GLN 12 5.290 10.258 -6.389 85 1HE2 GLN 12 2HE2 GLN 12 8.367 12.848 -7.146 86 2HE2 GLN 12 1HE2 GLN 12 7.138 12.402 -8.437 87 H GLU 13 H GLU 13 6.182 5.907 -7.798 88 HA GLU 13 HA GLU 13 6.694 5.019 -10.697 89 1HB GLU 13 1HB GLU 13 8.427 4.184 -8.286 90 2HB GLU 13 2HB GLU 13 8.563 3.604 -9.918 91 1HG GLU 13 2HG GLU 13 10.327 5.090 -9.797 92 2HG GLU 13 1HG GLU 13 9.126 5.937 -10.752 93 H LYS 14 H LYS 14 6.605 2.755 -10.994 94 HA LYS 14 HA LYS 14 4.233 1.458 -10.005 95 1HB LYS 14 1HB LYS 14 5.260 1.004 -12.219 96 2HB LYS 14 2HB LYS 14 6.618 0.167 -11.458 97 1HG LYS 14 1HG LYS 14 5.068 -1.599 -10.579 98 2HG LYS 14 2HG LYS 14 3.675 -0.739 -11.219 99 1HD LYS 14 2HD LYS 14 4.500 -1.068 -13.570 100 2HD LYS 14 1HD LYS 14 5.984 -1.792 -12.964 101 1HE LYS 14 1HE LYS 14 4.580 -3.604 -13.708 102 2HE LYS 14 2HE LYS 14 4.677 -3.709 -11.955 103 1HZ LYS 14 3HZ LYS 14 2.389 -2.562 -13.488 104 2HZ LYS 14 1HZ LYS 14 2.419 -4.038 -12.746 105 3HZ LYS 14 2HZ LYS 14 2.465 -2.658 -11.840 106 H CYS 15 H CYS 15 3.844 0.189 -8.272 107 HA CYS 15 HA CYS 15 6.064 -1.005 -6.574 108 1HB CYS 15 1HB CYS 15 5.268 0.291 -4.543 109 2HB CYS 15 2HB CYS 15 5.869 1.375 -5.815 110 H LEU 16 H LEU 16 5.210 -2.092 -4.689 111 HA LEU 16 HA LEU 16 3.036 -4.038 -5.359 112 1HB LEU 16 1HB LEU 16 4.735 -3.626 -2.825 113 2HB LEU 16 2HB LEU 16 3.585 -4.924 -2.980 114 HG LEU 16 HG LEU 16 5.978 -4.601 -4.890 115 1HD1 LEU 16 3HD1 LEU 16 6.793 -4.838 -2.543 116 2HD1 LEU 16 1HD1 LEU 16 5.780 -6.279 -2.301 117 3HD1 LEU 16 2HD1 LEU 16 7.131 -6.316 -3.466 118 1HD2 LEU 16 3HD2 LEU 16 4.102 -6.067 -5.765 119 2HD2 LEU 16 1HD2 LEU 16 5.559 -7.018 -5.406 120 3HD2 LEU 16 2HD2 LEU 16 4.180 -7.044 -4.279 121 H CYS 17 H CYS 17 0.963 -3.502 -5.064 122 HA CYS 17 HA CYS 17 0.089 -1.501 -2.941 123 1HB CYS 17 1HB CYS 17 -0.720 -1.471 -5.437 124 2HB CYS 17 2HB CYS 17 -1.813 -2.790 -4.963 125 H ASN 18 H ASN 18 0.554 -2.783 -1.208 126 HA ASN 18 HA ASN 18 0.268 -4.266 0.552 127 1HB ASN 18 1HB ASN 18 -2.239 -4.142 0.262 128 2HB ASN 18 2HB ASN 18 -2.178 -5.510 -0.829 129 1HD2 ASN 18 1HD2 ASN 18 -2.484 -7.716 1.957 130 2HD2 ASN 18 2HD2 ASN 18 -2.925 -7.259 0.235 131 H LYS 19 H LYS 19 -0.765 -6.494 -1.959 132 HA LYS 19 HA LYS 19 2.055 -7.668 -2.170 133 1HB LYS 19 2HB LYS 19 -0.596 -9.224 -2.484 134 2HB LYS 19 1HB LYS 19 1.030 -9.878 -2.620 135 1HG LYS 19 2HG LYS 19 1.426 -9.158 -0.166 136 2HG LYS 19 1HG LYS 19 -0.283 -8.772 -0.074 137 1HD LYS 19 2HD LYS 19 -0.869 -11.175 -0.711 138 2HD LYS 19 1HD LYS 19 0.846 -11.552 -0.776 139 1HE LYS 19 2HE LYS 19 0.066 -12.352 1.350 140 2HE LYS 19 1HE LYS 19 1.072 -10.949 1.697 141 1HZ LYS 19 3HZ LYS 19 -1.914 -10.959 1.609 142 2HZ LYS 19 1HZ LYS 19 -0.983 -10.917 2.973 143 3HZ LYS 19 2HZ LYS 19 -0.987 -9.631 1.936 144 H ASP 20 H ASP 20 -0.612 -6.360 -4.040 145 HA ASP 20 HA ASP 20 0.204 -7.862 -6.557 146 1HB ASP 20 1HB ASP 20 -2.250 -6.084 -5.956 147 2HB ASP 20 2HB ASP 20 -1.923 -6.838 -7.508 148 H GLU 21 H GLU 21 1.484 -6.941 -8.016 149 HA GLU 21 HA GLU 21 2.584 -4.300 -7.852 150 1HB GLU 21 1HB GLU 21 3.645 -4.743 -9.991 151 2HB GLU 21 2HB GLU 21 3.778 -6.101 -8.887 152 1HG GLU 21 1HG GLU 21 1.979 -7.332 -10.205 153 2HG GLU 21 2HG GLU 21 1.869 -5.969 -11.316 154 H CYS 22 H CYS 22 2.053 -2.403 -8.561 155 HA CYS 22 HA CYS 22 -0.471 -1.980 -10.245 156 1HB CYS 22 1HB CYS 22 -0.908 -2.184 -7.732 157 2HB CYS 22 2HB CYS 22 -0.014 -0.659 -7.516 158 HA PRO 23 HA PRO 23 2.487 1.260 -11.702 159 1HB PRO 23 1HB PRO 23 0.185 2.084 -13.520 160 2HB PRO 23 2HB PRO 23 1.891 1.783 -13.906 161 1HG PRO 23 2HG PRO 23 -0.023 -0.084 -14.512 162 2HG PRO 23 1HG PRO 23 1.566 -0.602 -13.899 163 1HD PRO 23 1HD PRO 23 -1.058 -0.334 -12.317 164 2HD PRO 23 2HD PRO 23 0.156 -1.653 -12.305 165 HA PRO 24 HA PRO 24 1.806 5.166 -9.627 166 1HB PRO 24 2HB PRO 24 1.925 6.431 -12.459 167 2HB PRO 24 1HB PRO 24 2.654 7.062 -10.972 168 1HG PRO 24 2HG PRO 24 4.131 5.582 -12.736 169 2HG PRO 24 1HG PRO 24 4.354 5.392 -10.984 170 1HD PRO 24 2HD PRO 24 3.198 3.381 -12.827 171 2HD PRO 24 1HD PRO 24 3.745 3.204 -11.202 172 H GLY 25 H GLY 25 0.198 6.290 -8.801 173 1HA GLY 25 1HA GLY 25 -1.877 7.612 -8.784 174 2HA GLY 25 2HA GLY 25 -2.291 7.082 -10.393 175 H GLN 26 H GLN 26 -2.248 4.379 -10.259 176 HA GLN 26 HA GLN 26 -4.880 3.868 -9.255 177 1HB GLN 26 2HB GLN 26 -2.720 1.905 -10.281 178 2HB GLN 26 1HB GLN 26 -4.338 1.404 -9.885 179 1HG GLN 26 2HG GLN 26 -4.477 1.658 -12.174 180 2HG GLN 26 1HG GLN 26 -5.295 3.069 -11.549 181 1HE2 GLN 26 2HE2 GLN 26 -1.868 3.593 -13.780 182 2HE2 GLN 26 1HE2 GLN 26 -2.326 1.942 -13.119 183 H CYS 27 H CYS 27 -1.910 3.213 -7.381 184 HA CYS 27 HA CYS 27 -3.151 1.127 -5.708 185 1HB CYS 27 1HB CYS 27 -0.708 1.293 -5.948 186 2HB CYS 27 2HB CYS 27 -0.688 2.833 -5.048 187 NH1 ARG 28 NH1 ARG 28 -6.438 7.038 -7.113 188 NH2 ARG 28 NH2 ARG 28 -7.527 6.067 -8.855 189 H ARG 28 H ARG 28 -4.911 1.573 -4.624 190 HA ARG 28 HA ARG 28 -5.389 4.184 -3.177 191 1HB ARG 28 2HB ARG 28 -7.268 1.774 -3.528 192 2HB ARG 28 1HB ARG 28 -7.727 3.364 -2.943 193 1HG ARG 28 1HG ARG 28 -6.943 2.571 -5.777 194 2HG ARG 28 2HG ARG 28 -8.521 3.065 -5.194 195 1HD ARG 28 1HD ARG 28 -7.676 5.417 -4.787 196 2HD ARG 28 2HD ARG 28 -6.053 4.928 -5.321 197 HE ARG 28 HE ARG 28 -8.096 4.260 -7.353 198 1HH1 ARG 28 2HH1 ARG 28 -6.161 6.982 -6.127 199 2HH1 ARG 28 1HH1 ARG 28 -6.222 7.796 -7.770 200 1HH2 ARG 28 2HH2 ARG 28 -8.079 5.274 -9.200 201 2HH2 ARG 28 1HH2 ARG 28 -7.236 6.893 -9.390 202 H PHE 29 H PHE 29 -6.018 4.276 -1.015 203 HA PHE 29 HA PHE 29 -5.035 1.986 0.807 204 1HB PHE 29 1HB PHE 29 -4.263 4.961 0.879 205 2HB PHE 29 2HB PHE 29 -4.194 3.965 2.302 206 HD1 PHE 29 HD1 PHE 29 -2.863 4.095 -1.251 207 HD2 PHE 29 HD2 PHE 29 -2.322 2.526 2.722 208 HE1 PHE 29 HE1 PHE 29 -0.733 3.086 -1.929 209 HE2 PHE 29 HE2 PHE 29 -0.179 1.542 2.025 210 HZ PHE 29 HZ PHE 29 0.593 1.783 -0.302 211 HA PRO 30 HA PRO 30 -9.308 3.300 2.249 212 1HB PRO 30 2HB PRO 30 -10.413 0.807 2.649 213 2HB PRO 30 1HB PRO 30 -10.258 1.550 1.048 214 1HG PRO 30 1HG PRO 30 -8.356 -0.475 2.343 215 2HG PRO 30 2HG PRO 30 -9.101 -0.581 0.740 216 1HD PRO 30 1HD PRO 30 -6.549 0.401 1.126 217 2HD PRO 30 2HD PRO 30 -7.588 1.092 -0.152 218 NH1 ARG 31 NH1 ARG 31 -9.472 6.347 1.776 219 NH2 ARG 31 NH2 ARG 31 -11.726 6.144 1.979 220 H ARG 31 H ARG 31 -10.197 3.343 4.262 221 HA ARG 31 HA ARG 31 -8.197 3.364 6.403 222 1HB ARG 31 1HB ARG 31 -11.116 4.355 6.169 223 2HB ARG 31 2HB ARG 31 -10.243 4.478 7.666 224 1HG ARG 31 2HG ARG 31 -10.085 6.594 6.624 225 2HG ARG 31 1HG ARG 31 -8.489 5.889 6.710 226 1HD ARG 31 1HD ARG 31 -8.759 7.109 4.610 227 2HD ARG 31 2HD ARG 31 -8.498 5.404 4.267 228 HE ARG 31 HE ARG 31 -11.401 5.997 4.352 229 1HH1 ARG 31 1HH1 ARG 31 -9.645 6.408 0.767 230 2HH1 ARG 31 2HH1 ARG 31 -8.561 6.388 2.247 231 1HH2 ARG 31 1HH2 ARG 31 -12.535 6.031 2.601 232 2HH2 ARG 31 2HH2 ARG 31 -11.743 6.219 0.956 233 H GLY 32 H GLY 32 -8.801 2.927 8.677 234 1HA GLY 32 1HA GLY 32 -9.584 1.609 10.486 235 2HA GLY 32 2HA GLY 32 -10.830 0.966 9.440 236 H ASP 33 H ASP 33 -10.634 -1.104 8.886 237 HA ASP 33 HA ASP 33 -7.914 -2.509 8.864 238 1HB ASP 33 2HB ASP 33 -9.225 -3.169 10.954 239 2HB ASP 33 1HB ASP 33 -10.498 -3.817 9.934 240 H ALA 34 H ALA 34 -8.386 -1.447 6.690 241 HA ALA 34 HA ALA 34 -9.374 -3.675 4.843 242 1HB ALA 34 2HB ALA 34 -9.832 -0.646 4.433 243 2HB ALA 34 1HB ALA 34 -10.235 -1.935 3.267 244 3HB ALA 34 3HB ALA 34 -11.077 -1.860 4.828 245 H ASP 35 H ASP 35 -7.958 -4.230 3.447 246 HA ASP 35 HA ASP 35 -5.181 -3.213 3.646 247 1HB ASP 35 1HB ASP 35 -6.303 -5.558 1.996 248 2HB ASP 35 2HB ASP 35 -4.608 -5.120 2.032 249 HA PRO 36 HA PRO 36 -5.004 -0.595 -0.072 250 1HB PRO 36 2HB PRO 36 -2.210 -1.756 -0.510 251 2HB PRO 36 1HB PRO 36 -2.731 -0.061 -0.529 252 1HG PRO 36 1HG PRO 36 -1.490 -1.074 1.672 253 2HG PRO 36 2HG PRO 36 -2.889 0.008 1.874 254 1HD PRO 36 1HD PRO 36 -2.848 -3.034 2.150 255 2HD PRO 36 2HD PRO 36 -3.683 -1.793 3.124 256 OH TYR 37 OH TYR 37 -10.788 1.948 -3.569 257 H TYR 37 H TYR 37 -5.793 -0.814 -2.035 258 HA TYR 37 HA TYR 37 -5.435 -3.430 -3.605 259 1HB TYR 37 1HB TYR 37 -7.701 -3.335 -4.359 260 2HB TYR 37 2HB TYR 37 -7.679 -3.311 -2.627 261 HD1 TYR 37 HD1 TYR 37 -8.445 -1.305 -5.674 262 HD2 TYR 37 HD2 TYR 37 -8.503 -1.296 -1.377 263 HE1 TYR 37 HE1 TYR 37 -9.848 0.704 -5.695 264 HE2 TYR 37 HE2 TYR 37 -9.938 0.700 -1.405 265 HH TYR 37 HH TYR 37 -10.948 2.205 -4.480 266 H CYS 38 H CYS 38 -5.193 -3.347 -5.764 267 HA CYS 38 HA CYS 38 -4.318 -0.760 -7.041 268 1HB CYS 38 1HB CYS 38 -3.100 -2.963 -7.410 269 2HB CYS 38 2HB CYS 38 -4.493 -3.541 -8.359 270 H GLU 39 H GLU 39 -5.550 0.431 -8.358 271 HA GLU 39 HA GLU 39 -8.471 -0.158 -8.606 272 1HB GLU 39 1HB GLU 39 -7.433 2.140 -8.013 273 2HB GLU 39 2HB GLU 39 -6.921 2.281 -9.676 274 1HG GLU 39 2HG GLU 39 -8.930 3.533 -9.532 275 2HG GLU 39 1HG GLU 39 -9.422 2.073 -10.367 Start of MODEL 15 Raw file had 275 H/Q atoms Start of MODEL 15 1 1H ALA 1 1H ALA 1 13.337 -7.913 -15.682 2 2H ALA 1 3H ALA 1 14.692 -8.340 -14.838 3 3H ALA 1 2H ALA 1 13.771 -9.503 -15.566 4 HA ALA 1 HA ALA 1 11.909 -9.082 -14.114 5 1HB ALA 1 3HB ALA 1 13.515 -10.840 -13.446 6 2HB ALA 1 2HB ALA 1 14.548 -9.648 -12.615 7 3HB ALA 1 1HB ALA 1 12.912 -9.996 -12.007 8 HA PRO 2 HA PRO 2 12.571 -4.677 -12.696 9 1HB PRO 2 1HB PRO 2 9.942 -3.887 -12.391 10 2HB PRO 2 2HB PRO 2 10.728 -4.094 -13.960 11 1HG PRO 2 1HG PRO 2 8.899 -6.076 -12.517 12 2HG PRO 2 2HG PRO 2 8.824 -5.561 -14.218 13 1HD PRO 2 1HD PRO 2 10.061 -7.919 -13.423 14 2HD PRO 2 2HD PRO 2 10.653 -6.989 -14.834 15 NH1 ARG 3 NH1 ARG 3 19.288 -4.283 -7.768 16 NH2 ARG 3 NH2 ARG 3 19.064 -5.952 -9.296 17 H ARG 3 H ARG 3 13.281 -4.247 -10.702 18 HA ARG 3 HA ARG 3 12.218 -5.618 -8.267 19 1HB ARG 3 2HB ARG 3 14.104 -4.637 -7.106 20 2HB ARG 3 1HB ARG 3 14.564 -5.583 -8.496 21 1HG ARG 3 1HG ARG 3 14.992 -3.383 -9.788 22 2HG ARG 3 2HG ARG 3 14.608 -2.505 -8.319 23 1HD ARG 3 1HD ARG 3 16.983 -2.599 -8.413 24 2HD ARG 3 2HD ARG 3 16.508 -3.687 -7.106 25 HE ARG 3 HE ARG 3 16.780 -5.265 -9.565 26 1HH1 ARG 3 2HH1 ARG 3 18.845 -3.507 -7.264 27 2HH1 ARG 3 1HH1 ARG 3 20.259 -4.602 -7.676 28 1HH2 ARG 3 1HH2 ARG 3 18.455 -6.449 -9.956 29 2HH2 ARG 3 2HH2 ARG 3 20.050 -6.154 -9.099 30 H LEU 4 H LEU 4 10.249 -4.819 -7.852 31 HA LEU 4 HA LEU 4 9.572 -1.960 -8.049 32 1HB LEU 4 1HB LEU 4 7.850 -4.303 -7.086 33 2HB LEU 4 2HB LEU 4 7.302 -2.680 -7.460 34 HG LEU 4 HG LEU 4 8.445 -4.697 -9.474 35 1HD1 LEU 4 1HD1 LEU 4 6.139 -5.190 -8.625 36 2HD1 LEU 4 3HD1 LEU 4 5.600 -3.556 -9.083 37 3HD1 LEU 4 2HD1 LEU 4 6.104 -4.720 -10.340 38 1HD2 LEU 4 3HD2 LEU 4 7.403 -1.844 -10.044 39 2HD2 LEU 4 2HD2 LEU 4 9.073 -2.415 -10.271 40 3HD2 LEU 4 1HD2 LEU 4 7.770 -3.071 -11.276 41 HA PRO 5 HA PRO 5 10.057 -1.017 -3.475 42 1HB PRO 5 1HB PRO 5 8.307 1.320 -4.441 43 2HB PRO 5 2HB PRO 5 9.708 1.361 -3.345 44 1HG PRO 5 2HG PRO 5 10.026 2.134 -5.909 45 2HG PRO 5 1HG PRO 5 11.261 1.067 -5.195 46 1HD PRO 5 1HD PRO 5 8.928 0.270 -7.033 47 2HD PRO 5 2HD PRO 5 10.643 -0.232 -7.108 48 H GLN 6 H GLN 6 8.393 -0.188 -1.789 49 HA GLN 6 HA GLN 6 5.729 -1.631 -2.033 50 1HB GLN 6 1HB GLN 6 7.230 -2.028 0.019 51 2HB GLN 6 2HB GLN 6 6.985 -0.346 0.453 52 1HG GLN 6 2HG GLN 6 5.509 -1.724 1.774 53 2HG GLN 6 1HG GLN 6 4.532 -0.731 0.707 54 1HE2 GLN 6 2HE2 GLN 6 2.783 -3.739 -0.160 55 2HE2 GLN 6 1HE2 GLN 6 2.759 -1.968 0.321 56 H CYS 7 H CYS 7 3.946 -0.515 -2.193 57 HA CYS 7 HA CYS 7 3.920 2.293 -3.080 58 1HB CYS 7 1HB CYS 7 1.584 0.422 -2.350 59 2HB CYS 7 2HB CYS 7 1.367 2.046 -3.026 60 H GLN 8 H GLN 8 2.999 4.074 -2.172 61 HA GLN 8 HA GLN 8 2.542 4.125 0.867 62 1HB GLN 8 1HB GLN 8 3.698 6.396 -0.873 63 2HB GLN 8 2HB GLN 8 3.342 6.494 0.844 64 1HG GLN 8 2HG GLN 8 5.490 4.703 -0.446 65 2HG GLN 8 1HG GLN 8 5.758 6.213 0.391 66 1HE2 GLN 8 2HE2 GLN 8 5.690 2.889 2.661 67 2HE2 GLN 8 1HE2 GLN 8 5.714 2.882 0.824 68 H GLY 9 H GLY 9 1.466 5.606 -2.219 69 1HA GLY 9 1HA GLY 9 -1.261 5.548 -1.956 70 2HA GLY 9 2HA GLY 9 -0.955 6.897 -0.868 71 H ASP 10 H ASP 10 -1.474 6.064 -4.015 72 HA ASP 10 HA ASP 10 -1.184 6.937 -6.134 73 1HB ASP 10 1HB ASP 10 -1.827 9.152 -6.616 74 2HB ASP 10 2HB ASP 10 -2.867 8.453 -5.403 75 H ASP 11 H ASP 11 0.767 6.137 -6.507 76 HA ASP 11 HA ASP 11 3.219 7.417 -5.429 77 1HB ASP 11 1HB ASP 11 2.686 4.782 -6.975 78 2HB ASP 11 2HB ASP 11 4.275 5.261 -6.442 79 H GLN 12 H GLN 12 5.200 7.498 -6.606 80 HA GLN 12 HA GLN 12 5.040 8.978 -9.230 81 1HB GLN 12 1HB GLN 12 7.471 8.253 -7.477 82 2HB GLN 12 2HB GLN 12 7.568 9.117 -9.009 83 1HG GLN 12 1HG GLN 12 6.129 10.970 -8.116 84 2HG GLN 12 2HG GLN 12 5.991 10.153 -6.568 85 1HE2 GLN 12 2HE2 GLN 12 9.258 11.266 -5.490 86 2HE2 GLN 12 1HE2 GLN 12 7.792 10.215 -5.142 87 H GLU 13 H GLU 13 6.560 5.867 -8.123 88 HA GLU 13 HA GLU 13 6.588 4.944 -11.043 89 1HB GLU 13 1HB GLU 13 8.504 3.556 -10.535 90 2HB GLU 13 2HB GLU 13 8.843 5.225 -10.175 91 1HG GLU 13 2HG GLU 13 8.579 4.743 -7.686 92 2HG GLU 13 1HG GLU 13 8.183 3.067 -8.054 93 H LYS 14 H LYS 14 6.794 2.505 -11.056 94 HA LYS 14 HA LYS 14 4.193 1.347 -10.159 95 1HB LYS 14 1HB LYS 14 5.225 0.850 -12.393 96 2HB LYS 14 2HB LYS 14 6.568 0.015 -11.606 97 1HG LYS 14 1HG LYS 14 4.986 -1.713 -10.700 98 2HG LYS 14 2HG LYS 14 3.614 -0.838 -11.374 99 1HD LYS 14 2HD LYS 14 4.483 -1.198 -13.711 100 2HD LYS 14 1HD LYS 14 5.918 -1.983 -13.066 101 1HE LYS 14 1HE LYS 14 4.441 -3.725 -13.844 102 2HE LYS 14 2HE LYS 14 4.511 -3.837 -12.091 103 1HZ LYS 14 2HZ LYS 14 2.297 -2.576 -13.649 104 2HZ LYS 14 1HZ LYS 14 2.247 -4.059 -12.923 105 3HZ LYS 14 3HZ LYS 14 2.344 -2.691 -12.002 106 H CYS 15 H CYS 15 3.846 0.098 -8.409 107 HA CYS 15 HA CYS 15 6.096 -0.933 -6.657 108 1HB CYS 15 1HB CYS 15 5.319 0.448 -4.701 109 2HB CYS 15 2HB CYS 15 5.885 1.471 -6.035 110 H LEU 16 H LEU 16 5.243 -1.906 -4.681 111 HA LEU 16 HA LEU 16 3.147 -3.952 -5.302 112 1HB LEU 16 1HB LEU 16 4.856 -3.436 -2.795 113 2HB LEU 16 2HB LEU 16 3.736 -4.760 -2.897 114 HG LEU 16 HG LEU 16 6.059 -4.437 -4.891 115 1HD1 LEU 16 2HD2 LEU 16 6.973 -4.569 -2.575 116 2HD1 LEU 16 1HD2 LEU 16 6.021 -6.034 -2.247 117 3HD1 LEU 16 3HD2 LEU 16 7.322 -6.062 -3.467 118 1HD2 LEU 16 1HD1 LEU 16 4.219 -5.977 -5.666 119 2HD2 LEU 16 2HD1 LEU 16 5.694 -6.890 -5.295 120 3HD2 LEU 16 3HD1 LEU 16 4.329 -6.897 -4.148 121 H CYS 17 H CYS 17 1.073 -3.483 -5.047 122 HA CYS 17 HA CYS 17 0.076 -1.547 -2.903 123 1HB CYS 17 1HB CYS 17 -0.642 -1.363 -5.407 124 2HB CYS 17 2HB CYS 17 -1.681 -2.775 -5.099 125 H ASN 18 H ASN 18 0.041 -2.685 -1.086 126 HA ASN 18 HA ASN 18 -0.514 -4.219 0.593 127 1HB ASN 18 1HB ASN 18 -2.794 -4.566 -0.406 128 2HB ASN 18 2HB ASN 18 -2.169 -5.865 -1.391 129 1HD2 ASN 18 1HD2 ASN 18 -3.476 -7.848 1.253 130 2HD2 ASN 18 2HD2 ASN 18 -4.031 -6.746 -0.113 131 H LYS 19 H LYS 19 -0.470 -6.618 -1.940 132 HA LYS 19 HA LYS 19 2.531 -6.818 -2.025 133 1HB LYS 19 1HB LYS 19 2.688 -9.218 -1.482 134 2HB LYS 19 2HB LYS 19 2.098 -8.281 -0.134 135 1HG LYS 19 1HG LYS 19 -0.312 -9.074 -0.713 136 2HG LYS 19 2HG LYS 19 0.387 -10.080 -1.967 137 1HD LYS 19 2HD LYS 19 0.028 -11.524 -0.097 138 2HD LYS 19 1HD LYS 19 1.759 -11.310 -0.229 139 1HE LYS 19 1HE LYS 19 1.175 -11.256 2.125 140 2HE LYS 19 2HE LYS 19 1.699 -9.632 1.698 141 1HZ LYS 19 2HZ LYS 19 -1.142 -10.518 1.947 142 2HZ LYS 19 3HZ LYS 19 -0.311 -9.603 3.043 143 3HZ LYS 19 1HZ LYS 19 -0.664 -8.986 1.552 144 H ASP 20 H ASP 20 0.732 -5.917 -3.961 145 HA ASP 20 HA ASP 20 0.962 -7.998 -6.200 146 1HB ASP 20 1HB ASP 20 -1.509 -6.293 -5.416 147 2HB ASP 20 2HB ASP 20 -1.362 -7.212 -6.902 148 H GLU 21 H GLU 21 1.928 -7.147 -7.934 149 HA GLU 21 HA GLU 21 2.928 -4.492 -8.093 150 1HB GLU 21 1HB GLU 21 3.692 -5.015 -10.317 151 2HB GLU 21 2HB GLU 21 3.955 -6.364 -9.229 152 1HG GLU 21 1HG GLU 21 1.990 -7.590 -10.273 153 2HG GLU 21 2HG GLU 21 1.724 -6.235 -11.367 154 H CYS 22 H CYS 22 2.269 -2.628 -8.792 155 HA CYS 22 HA CYS 22 -0.420 -2.284 -10.207 156 1HB CYS 22 1HB CYS 22 -0.772 -2.406 -7.729 157 2HB CYS 22 2HB CYS 22 0.298 -1.000 -7.510 158 HA PRO 23 HA PRO 23 2.219 1.021 -12.133 159 1HB PRO 23 1HB PRO 23 -0.495 1.976 -13.178 160 2HB PRO 23 2HB PRO 23 1.020 1.750 -14.068 161 1HG PRO 23 2HG PRO 23 -0.935 -0.110 -14.299 162 2HG PRO 23 1HG PRO 23 0.758 -0.639 -14.139 163 1HD PRO 23 1HD PRO 23 -1.394 -0.555 -11.950 164 2HD PRO 23 2HD PRO 23 -0.195 -1.834 -12.332 165 HA PRO 24 HA PRO 24 1.940 4.507 -9.356 166 1HB PRO 24 2HB PRO 24 2.683 6.749 -10.919 167 2HB PRO 24 1HB PRO 24 3.750 5.498 -10.283 168 1HG PRO 24 2HG PRO 24 2.538 5.683 -13.074 169 2HG PRO 24 1HG PRO 24 4.228 5.331 -12.630 170 1HD PRO 24 2HD PRO 24 2.486 3.319 -13.279 171 2HD PRO 24 1HD PRO 24 3.689 3.067 -11.989 172 H GLY 25 H GLY 25 0.479 5.776 -8.437 173 1HA GLY 25 1HA GLY 25 -1.320 7.486 -8.378 174 2HA GLY 25 2HA GLY 25 -1.770 7.142 -10.013 175 H GLN 26 H GLN 26 -2.131 4.397 -10.003 176 HA GLN 26 HA GLN 26 -4.813 4.094 -9.065 177 1HB GLN 26 2HB GLN 26 -2.763 1.908 -9.784 178 2HB GLN 26 1HB GLN 26 -4.463 1.598 -9.577 179 1HG GLN 26 2HG GLN 26 -5.080 3.076 -11.470 180 2HG GLN 26 1HG GLN 26 -3.408 3.546 -11.696 181 1HE2 GLN 26 2HE2 GLN 26 -4.340 -0.326 -12.880 182 2HE2 GLN 26 1HE2 GLN 26 -5.191 0.391 -11.420 183 H CYS 27 H CYS 27 -1.922 3.207 -7.141 184 HA CYS 27 HA CYS 27 -3.294 1.250 -5.467 185 1HB CYS 27 1HB CYS 27 -0.818 1.312 -5.752 186 2HB CYS 27 2HB CYS 27 -0.730 2.794 -4.767 187 NH1 ARG 28 NH1 ARG 28 -5.654 7.815 -6.061 188 NH2 ARG 28 NH2 ARG 28 -6.842 7.308 -7.929 189 H ARG 28 H ARG 28 -4.958 1.747 -4.275 190 HA ARG 28 HA ARG 28 -5.151 4.328 -2.661 191 1HB ARG 28 1HB ARG 28 -7.336 2.254 -3.322 192 2HB ARG 28 2HB ARG 28 -7.573 3.788 -2.506 193 1HG ARG 28 2HG ARG 28 -6.865 3.347 -5.432 194 2HG ARG 28 1HG ARG 28 -8.368 3.954 -4.768 195 1HD ARG 28 2HD ARG 28 -7.223 6.078 -4.009 196 2HD ARG 28 1HD ARG 28 -5.666 5.455 -4.596 197 HE ARG 28 HE ARG 28 -7.723 5.407 -6.723 198 1HH1 ARG 28 1HH1 ARG 28 -5.413 7.566 -5.095 199 2HH1 ARG 28 2HH1 ARG 28 -5.302 8.617 -6.595 200 1HH2 ARG 28 2HH2 ARG 28 -7.506 6.676 -8.391 201 2HH2 ARG 28 1HH2 ARG 28 -6.408 8.146 -8.332 202 H PHE 29 H PHE 29 -5.708 4.295 -0.510 203 HA PHE 29 HA PHE 29 -5.106 1.699 1.052 204 1HB PHE 29 1HB PHE 29 -3.971 4.521 1.520 205 2HB PHE 29 2HB PHE 29 -3.963 3.274 2.734 206 HD1 PHE 29 HD1 PHE 29 -2.714 4.008 -0.759 207 HD2 PHE 29 HD2 PHE 29 -2.271 1.541 2.742 208 HE1 PHE 29 HE1 PHE 29 -0.681 3.013 -1.706 209 HE2 PHE 29 HE2 PHE 29 -0.213 0.585 1.789 210 HZ PHE 29 HZ PHE 29 0.578 1.322 -0.434 211 HA PRO 30 HA PRO 30 -9.157 3.506 2.605 212 1HB PRO 30 1HB PRO 30 -10.621 1.155 2.794 213 2HB PRO 30 2HB PRO 30 -10.399 2.068 1.299 214 1HG PRO 30 1HG PRO 30 -8.852 -0.400 2.203 215 2HG PRO 30 2HG PRO 30 -9.569 -0.099 0.633 216 1HD PRO 30 1HD PRO 30 -6.878 0.342 1.185 217 2HD PRO 30 2HD PRO 30 -7.747 1.344 -0.009 218 NH1 ARG 31 NH1 ARG 31 -10.226 8.506 4.508 219 NH2 ARG 31 NH2 ARG 31 -8.525 9.929 5.008 220 H ARG 31 H ARG 31 -9.963 3.606 4.619 221 HA ARG 31 HA ARG 31 -7.997 3.122 6.708 222 1HB ARG 31 1HB ARG 31 -10.781 4.466 6.772 223 2HB ARG 31 2HB ARG 31 -9.663 4.495 8.121 224 1HG ARG 31 1HG ARG 31 -7.924 5.662 6.741 225 2HG ARG 31 2HG ARG 31 -9.022 5.683 5.360 226 1HD ARG 31 2HD ARG 31 -10.706 7.040 6.735 227 2HD ARG 31 1HD ARG 31 -9.578 7.029 8.082 228 HE ARG 31 HE ARG 31 -8.131 8.615 6.974 229 1HH1 ARG 31 2HH1 ARG 31 -10.766 7.676 4.775 230 2HH1 ARG 31 1HH1 ARG 31 -10.367 9.090 3.676 231 1HH2 ARG 31 2HH2 ARG 31 -7.769 10.185 5.653 232 2HH2 ARG 31 1HH2 ARG 31 -8.785 10.413 4.142 233 H GLY 32 H GLY 32 -8.734 2.687 9.004 234 1HA GLY 32 1HA GLY 32 -9.677 1.328 10.708 235 2HA GLY 32 2HA GLY 32 -10.924 0.822 9.590 236 H ASP 33 H ASP 33 -10.816 -1.213 8.896 237 HA ASP 33 HA ASP 33 -8.164 -2.712 8.738 238 1HB ASP 33 2HB ASP 33 -9.385 -3.449 10.848 239 2HB ASP 33 1HB ASP 33 -10.730 -4.006 9.868 240 H ALA 34 H ALA 34 -8.647 -1.570 6.645 241 HA ALA 34 HA ALA 34 -9.894 -3.626 4.747 242 1HB ALA 34 3HB ALA 34 -10.054 -0.557 4.453 243 2HB ALA 34 1HB ALA 34 -10.624 -1.760 3.266 244 3HB ALA 34 2HB ALA 34 -11.400 -1.655 4.859 245 H ASP 35 H ASP 35 -8.552 -4.319 3.371 246 HA ASP 35 HA ASP 35 -5.700 -3.629 3.423 247 1HB ASP 35 1HB ASP 35 -7.190 -5.598 1.605 248 2HB ASP 35 2HB ASP 35 -5.455 -5.420 1.610 249 HA PRO 36 HA PRO 36 -5.318 -0.745 -0.032 250 1HB PRO 36 1HB PRO 36 -2.669 -1.962 -0.822 251 2HB PRO 36 2HB PRO 36 -3.035 -0.318 -0.293 252 1HG PRO 36 2HG PRO 36 -1.753 -2.116 1.360 253 2HG PRO 36 1HG PRO 36 -2.890 -0.913 2.006 254 1HD PRO 36 1HD PRO 36 -3.465 -3.885 1.490 255 2HD PRO 36 2HD PRO 36 -3.874 -2.904 2.848 256 OH TYR 37 OH TYR 37 -10.762 2.696 -3.161 257 H TYR 37 H TYR 37 -6.059 -0.672 -2.071 258 HA TYR 37 HA TYR 37 -6.022 -3.209 -3.804 259 1HB TYR 37 2HB TYR 37 -8.214 -2.719 -4.641 260 2HB TYR 37 1HB TYR 37 -8.233 -2.919 -2.922 261 HD1 TYR 37 HD1 TYR 37 -8.684 -0.454 -5.677 262 HD2 TYR 37 HD2 TYR 37 -8.841 -1.022 -1.422 263 HE1 TYR 37 HE1 TYR 37 -9.910 1.666 -5.436 264 HE2 TYR 37 HE2 TYR 37 -10.068 1.081 -1.177 265 HH TYR 37 HH TYR 37 -10.944 2.849 -2.231 266 H CYS 38 H CYS 38 -5.467 -3.074 -5.836 267 HA CYS 38 HA CYS 38 -4.382 -0.510 -7.008 268 1HB CYS 38 1HB CYS 38 -3.170 -2.717 -7.266 269 2HB CYS 38 2HB CYS 38 -4.492 -3.301 -8.310 270 H GLU 39 H GLU 39 -5.727 0.807 -7.982 271 HA GLU 39 HA GLU 39 -8.557 0.072 -8.491 272 1HB GLU 39 1HB GLU 39 -7.696 2.174 -7.316 273 2HB GLU 39 2HB GLU 39 -7.133 2.783 -8.866 274 1HG GLU 39 2HG GLU 39 -9.554 2.690 -9.725 275 2HG GLU 39 1HG GLU 39 -10.071 2.074 -8.158 Start of MODEL 16 Raw file had 275 H/Q atoms Start of MODEL 16 1 1H ALA 1 3H ALA 1 16.728 -8.234 -13.149 2 2H ALA 1 2H ALA 1 16.811 -9.010 -11.693 3 3H ALA 1 1H ALA 1 16.558 -9.875 -13.077 4 HA ALA 1 HA ALA 1 14.428 -8.865 -13.443 5 1HB ALA 1 3HB ALA 1 14.519 -10.998 -12.153 6 2HB ALA 1 2HB ALA 1 14.724 -10.105 -10.622 7 3HB ALA 1 1HB ALA 1 13.206 -9.974 -11.543 8 HA PRO 2 HA PRO 2 14.072 -4.798 -11.391 9 1HB PRO 2 1HB PRO 2 11.523 -4.020 -12.124 10 2HB PRO 2 2HB PRO 2 12.875 -4.153 -13.254 11 1HG PRO 2 1HG PRO 2 10.658 -6.200 -12.754 12 2HG PRO 2 2HG PRO 2 11.264 -5.605 -14.318 13 1HD PRO 2 1HD PRO 2 12.123 -8.002 -13.196 14 2HD PRO 2 2HD PRO 2 13.212 -7.005 -14.206 15 NH1 ARG 3 NH1 ARG 3 10.646 -8.539 -5.222 16 NH2 ARG 3 NH2 ARG 3 9.041 -6.937 -5.365 17 H ARG 3 H ARG 3 13.958 -4.503 -9.272 18 HA ARG 3 HA ARG 3 11.969 -5.954 -7.534 19 1HB ARG 3 2HB ARG 3 14.363 -6.016 -6.930 20 2HB ARG 3 1HB ARG 3 14.436 -4.268 -6.833 21 1HG ARG 3 1HG ARG 3 14.396 -5.192 -4.628 22 2HG ARG 3 2HG ARG 3 12.939 -4.254 -4.839 23 1HD ARG 3 2HD ARG 3 13.022 -7.336 -5.152 24 2HD ARG 3 1HD ARG 3 12.812 -6.558 -3.587 25 HE ARG 3 HE ARG 3 10.732 -5.328 -4.844 26 1HH1 ARG 3 1HH1 ARG 3 11.632 -8.762 -5.048 27 2HH1 ARG 3 2HH1 ARG 3 9.896 -9.202 -5.445 28 1HH2 ARG 3 1HH2 ARG 3 8.403 -7.711 -5.579 29 2HH2 ARG 3 2HH2 ARG 3 8.801 -5.942 -5.303 30 H LEU 4 H LEU 4 10.073 -4.975 -7.591 31 HA LEU 4 HA LEU 4 9.549 -2.102 -7.800 32 1HB LEU 4 1HB LEU 4 7.658 -4.341 -6.891 33 2HB LEU 4 2HB LEU 4 7.205 -2.702 -7.317 34 HG LEU 4 HG LEU 4 8.374 -4.786 -9.247 35 1HD1 LEU 4 1HD1 LEU 4 6.010 -5.209 -8.510 36 2HD1 LEU 4 2HD1 LEU 4 5.541 -3.566 -9.008 37 3HD1 LEU 4 3HD1 LEU 4 6.073 -4.754 -10.227 38 1HD2 LEU 4 3HD2 LEU 4 7.405 -1.924 -9.908 39 2HD2 LEU 4 2HD2 LEU 4 9.087 -2.498 -10.010 40 3HD2 LEU 4 1HD2 LEU 4 7.859 -3.170 -11.093 41 HA PRO 5 HA PRO 5 9.891 -1.069 -3.236 42 1HB PRO 5 1HB PRO 5 8.167 1.263 -4.265 43 2HB PRO 5 2HB PRO 5 9.553 1.312 -3.152 44 1HG PRO 5 2HG PRO 5 9.903 2.039 -5.737 45 2HG PRO 5 1HG PRO 5 11.129 0.996 -4.971 46 1HD PRO 5 1HD PRO 5 8.849 0.151 -6.849 47 2HD PRO 5 2HD PRO 5 10.566 -0.357 -6.854 48 H GLN 6 H GLN 6 8.250 -0.351 -1.538 49 HA GLN 6 HA GLN 6 5.533 -1.670 -1.890 50 1HB GLN 6 1HB GLN 6 6.943 -2.257 0.125 51 2HB GLN 6 2HB GLN 6 6.814 -0.602 0.692 52 1HG GLN 6 2HG GLN 6 5.218 -1.912 1.905 53 2HG GLN 6 1HG GLN 6 4.285 -0.895 0.823 54 1HE2 GLN 6 2HE2 GLN 6 2.534 -3.901 -0.091 55 2HE2 GLN 6 1HE2 GLN 6 2.499 -2.144 0.436 56 H CYS 7 H CYS 7 3.804 -0.513 -1.930 57 HA CYS 7 HA CYS 7 3.878 2.245 -2.914 58 1HB CYS 7 1HB CYS 7 1.484 0.505 -2.067 59 2HB CYS 7 2HB CYS 7 1.311 2.101 -2.821 60 H GLN 8 H GLN 8 2.939 4.101 -2.152 61 HA GLN 8 HA GLN 8 2.692 4.456 0.894 62 1HB GLN 8 1HB GLN 8 3.670 6.483 -1.218 63 2HB GLN 8 2HB GLN 8 3.340 6.866 0.470 64 1HG GLN 8 2HG GLN 8 5.099 5.254 1.238 65 2HG GLN 8 1HG GLN 8 5.455 4.802 -0.421 66 1HE2 GLN 8 2HE2 GLN 8 7.450 7.763 -0.998 67 2HE2 GLN 8 1HE2 GLN 8 6.653 6.276 -1.724 68 H GLY 9 H GLY 9 1.420 5.786 -2.208 69 1HA GLY 9 1HA GLY 9 -1.305 5.630 -1.906 70 2HA GLY 9 2HA GLY 9 -1.020 6.961 -0.792 71 H ASP 10 H ASP 10 -1.463 6.134 -3.984 72 HA ASP 10 HA ASP 10 -1.224 7.090 -6.099 73 1HB ASP 10 1HB ASP 10 -1.396 9.770 -4.600 74 2HB ASP 10 2HB ASP 10 -1.356 9.584 -6.343 75 H ASP 11 H ASP 11 0.705 6.165 -6.500 76 HA ASP 11 HA ASP 11 3.235 7.322 -5.403 77 1HB ASP 11 1HB ASP 11 2.541 4.689 -6.884 78 2HB ASP 11 2HB ASP 11 4.176 5.119 -6.451 79 H GLN 12 H GLN 12 5.118 7.644 -6.533 80 HA GLN 12 HA GLN 12 4.956 8.840 -9.255 81 1HB GLN 12 1HB GLN 12 7.401 8.300 -7.436 82 2HB GLN 12 2HB GLN 12 7.442 9.133 -8.976 83 1HG GLN 12 1HG GLN 12 7.489 10.845 -7.402 84 2HG GLN 12 2HG GLN 12 5.891 10.922 -8.102 85 1HE2 GLN 12 2HE2 GLN 12 6.290 10.057 -4.070 86 2HE2 GLN 12 1HE2 GLN 12 7.718 9.892 -5.214 87 H GLU 13 H GLU 13 6.417 5.816 -7.947 88 HA GLU 13 HA GLU 13 6.841 4.810 -10.827 89 1HB GLU 13 1HB GLU 13 8.395 4.013 -8.265 90 2HB GLU 13 2HB GLU 13 8.536 3.219 -9.807 91 1HG GLU 13 1HG GLU 13 10.417 4.571 -9.753 92 2HG GLU 13 2HG GLU 13 9.346 5.342 -10.905 93 H LYS 14 H LYS 14 6.830 2.399 -10.874 94 HA LYS 14 HA LYS 14 4.166 1.350 -10.054 95 1HB LYS 14 1HB LYS 14 5.268 0.760 -12.248 96 2HB LYS 14 2HB LYS 14 6.526 -0.124 -11.381 97 1HG LYS 14 2HG LYS 14 4.679 -1.648 -10.420 98 2HG LYS 14 1HG LYS 14 3.511 -0.806 -11.420 99 1HD LYS 14 1HD LYS 14 5.965 -2.363 -12.449 100 2HD LYS 14 2HD LYS 14 4.353 -3.028 -12.330 101 1HE LYS 14 2HE LYS 14 5.137 -0.660 -14.167 102 2HE LYS 14 1HE LYS 14 5.015 -2.343 -14.667 103 1HZ LYS 14 3HZ LYS 14 2.648 -2.308 -14.076 104 2HZ LYS 14 2HZ LYS 14 2.748 -0.722 -13.623 105 3HZ LYS 14 1HZ LYS 14 3.001 -1.149 -15.199 106 H CYS 15 H CYS 15 3.754 0.177 -8.237 107 HA CYS 15 HA CYS 15 5.991 -0.957 -6.512 108 1HB CYS 15 1HB CYS 15 5.170 0.379 -4.523 109 2HB CYS 15 2HB CYS 15 5.736 1.443 -5.828 110 H LEU 16 H LEU 16 5.139 -1.977 -4.579 111 HA LEU 16 HA LEU 16 3.023 -4.002 -5.226 112 1HB LEU 16 2HB LEU 16 4.712 -3.525 -2.692 113 2HB LEU 16 1HB LEU 16 3.581 -4.841 -2.835 114 HG LEU 16 HG LEU 16 6.002 -4.498 -4.709 115 1HD1 LEU 16 3HD2 LEU 16 6.756 -4.765 -2.350 116 2HD1 LEU 16 1HD2 LEU 16 5.732 -6.206 -2.147 117 3HD1 LEU 16 2HD2 LEU 16 7.111 -6.236 -3.275 118 1HD2 LEU 16 2HD1 LEU 16 4.141 -6.926 -4.216 119 2HD2 LEU 16 3HD1 LEU 16 4.201 -5.941 -5.697 120 3HD2 LEU 16 1HD1 LEU 16 5.601 -6.929 -5.240 121 H CYS 17 H CYS 17 0.972 -3.446 -4.988 122 HA CYS 17 HA CYS 17 0.009 -1.553 -2.794 123 1HB CYS 17 1HB CYS 17 -0.712 -1.402 -5.338 124 2HB CYS 17 2HB CYS 17 -1.821 -2.736 -4.944 125 H ASN 18 H ASN 18 0.188 -2.802 -1.028 126 HA ASN 18 HA ASN 18 -0.107 -4.431 0.595 127 1HB ASN 18 1HB ASN 18 -2.551 -4.437 0.161 128 2HB ASN 18 2HB ASN 18 -2.358 -5.619 -1.114 129 1HD2 ASN 18 1HD2 ASN 18 -2.838 -8.238 1.216 130 2HD2 ASN 18 2HD2 ASN 18 -3.338 -7.365 -0.320 131 H LYS 19 H LYS 19 -0.745 -6.537 -2.122 132 HA LYS 19 HA LYS 19 2.121 -7.209 -2.544 133 1HB LYS 19 1HB LYS 19 1.875 -9.708 -2.281 134 2HB LYS 19 2HB LYS 19 1.938 -8.796 -0.795 135 1HG LYS 19 2HG LYS 19 -0.442 -9.083 -0.347 136 2HG LYS 19 1HG LYS 19 -0.766 -9.730 -1.943 137 1HD LYS 19 2HD LYS 19 0.714 -11.755 -1.390 138 2HD LYS 19 1HD LYS 19 1.017 -11.063 0.196 139 1HE LYS 19 2HE LYS 19 -0.680 -12.730 0.517 140 2HE LYS 19 1HE LYS 19 -1.486 -11.176 0.720 141 1HZ LYS 19 2HZ LYS 19 -1.560 -12.860 -1.746 142 2HZ LYS 19 3HZ LYS 19 -2.787 -12.678 -0.655 143 3HZ LYS 19 1HZ LYS 19 -2.313 -11.399 -1.587 144 H ASP 20 H ASP 20 0.511 -5.872 -4.184 145 HA ASP 20 HA ASP 20 0.176 -7.741 -6.586 146 1HB ASP 20 2HB ASP 20 -1.807 -5.579 -5.586 147 2HB ASP 20 1HB ASP 20 -1.893 -6.346 -7.160 148 H GLU 21 H GLU 21 1.474 -6.974 -8.171 149 HA GLU 21 HA GLU 21 2.787 -4.396 -8.121 150 1HB GLU 21 1HB GLU 21 3.669 -4.934 -10.322 151 2HB GLU 21 2HB GLU 21 3.834 -6.261 -9.184 152 1HG GLU 21 1HG GLU 21 1.921 -7.473 -10.323 153 2HG GLU 21 2HG GLU 21 1.761 -6.148 -11.474 154 H CYS 22 H CYS 22 2.109 -2.495 -8.624 155 HA CYS 22 HA CYS 22 -0.503 -2.092 -10.175 156 1HB CYS 22 1HB CYS 22 -0.783 -2.213 -7.681 157 2HB CYS 22 2HB CYS 22 0.241 -0.765 -7.510 158 HA PRO 23 HA PRO 23 2.104 1.141 -12.199 159 1HB PRO 23 1HB PRO 23 -0.626 2.176 -13.127 160 2HB PRO 23 2HB PRO 23 0.853 1.928 -14.074 161 1HG PRO 23 2HG PRO 23 -1.185 0.120 -14.209 162 2HG PRO 23 1HG PRO 23 0.501 -0.443 -14.192 163 1HD PRO 23 1HD PRO 23 -1.500 -0.432 -11.880 164 2HD PRO 23 2HD PRO 23 -0.277 -1.661 -12.331 165 HA PRO 24 HA PRO 24 2.061 4.911 -9.604 166 1HB PRO 24 1HB PRO 24 2.040 6.384 -12.339 167 2HB PRO 24 2HB PRO 24 3.012 6.776 -10.913 168 1HG PRO 24 2HG PRO 24 4.145 5.375 -12.924 169 2HG PRO 24 1HG PRO 24 4.443 4.886 -11.252 170 1HD PRO 24 2HD PRO 24 2.613 3.542 -13.266 171 2HD PRO 24 1HD PRO 24 3.603 2.826 -11.976 172 H GLY 25 H GLY 25 0.562 6.060 -8.583 173 1HA GLY 25 1HA GLY 25 -1.375 7.522 -8.311 174 2HA GLY 25 2HA GLY 25 -1.864 7.272 -9.952 175 H GLN 26 H GLN 26 -2.042 4.471 -10.054 176 HA GLN 26 HA GLN 26 -4.736 4.044 -9.127 177 1HB GLN 26 2HB GLN 26 -2.600 2.043 -10.110 178 2HB GLN 26 1HB GLN 26 -4.242 1.553 -9.761 179 1HG GLN 26 2HG GLN 26 -5.207 3.023 -11.467 180 2HG GLN 26 1HG GLN 26 -3.656 3.778 -11.784 181 1HE2 GLN 26 2HE2 GLN 26 -4.109 -0.072 -13.273 182 2HE2 GLN 26 1HE2 GLN 26 -4.884 0.362 -11.666 183 H CYS 27 H CYS 27 -1.825 3.269 -7.207 184 HA CYS 27 HA CYS 27 -3.147 1.208 -5.577 185 1HB CYS 27 1HB CYS 27 -0.689 1.361 -5.761 186 2HB CYS 27 2HB CYS 27 -0.686 2.875 -4.818 187 NH1 ARG 28 NH1 ARG 28 -6.325 7.052 -7.084 188 NH2 ARG 28 NH2 ARG 28 -7.474 6.112 -8.803 189 H ARG 28 H ARG 28 -4.909 1.641 -4.501 190 HA ARG 28 HA ARG 28 -5.417 4.254 -3.059 191 1HB ARG 28 2HB ARG 28 -7.302 1.853 -3.456 192 2HB ARG 28 1HB ARG 28 -7.762 3.445 -2.880 193 1HG ARG 28 1HG ARG 28 -6.930 2.639 -5.696 194 2HG ARG 28 2HG ARG 28 -8.515 3.144 -5.142 195 1HD ARG 28 2HD ARG 28 -7.649 5.495 -4.722 196 2HD ARG 28 1HD ARG 28 -6.030 4.985 -5.251 197 HE ARG 28 HE ARG 28 -8.108 4.352 -7.275 198 1HH1 ARG 28 2HH1 ARG 28 -6.040 6.995 -6.100 199 2HH1 ARG 28 1HH1 ARG 28 -6.079 7.789 -7.753 200 1HH2 ARG 28 2HH2 ARG 28 -8.065 5.341 -9.132 201 2HH2 ARG 28 1HH2 ARG 28 -7.148 6.915 -9.352 202 H PHE 29 H PHE 29 -5.903 4.379 -0.895 203 HA PHE 29 HA PHE 29 -5.159 1.967 0.889 204 1HB PHE 29 2HB PHE 29 -4.279 4.901 1.108 205 2HB PHE 29 1HB PHE 29 -4.296 3.842 2.487 206 HD1 PHE 29 HD1 PHE 29 -2.887 3.998 -1.041 207 HD2 PHE 29 HD2 PHE 29 -2.433 2.404 2.935 208 HE1 PHE 29 HE1 PHE 29 -0.753 2.981 -1.682 209 HE2 PHE 29 HE2 PHE 29 -0.276 1.424 2.277 210 HZ PHE 29 HZ PHE 29 0.551 1.690 -0.039 211 HA PRO 30 HA PRO 30 -9.392 3.384 2.306 212 1HB PRO 30 1HB PRO 30 -10.585 0.919 2.641 213 2HB PRO 30 2HB PRO 30 -10.378 1.690 1.065 214 1HG PRO 30 1HG PRO 30 -8.650 -0.492 2.301 215 2HG PRO 30 2HG PRO 30 -9.281 -0.425 0.671 216 1HD PRO 30 1HD PRO 30 -6.696 0.370 1.412 217 2HD PRO 30 2HD PRO 30 -7.527 1.054 -0.022 218 NH1 ARG 31 NH1 ARG 31 -13.988 7.452 8.698 219 NH2 ARG 31 NH2 ARG 31 -13.142 6.522 10.593 220 H ARG 31 H ARG 31 -10.308 3.452 4.316 221 HA ARG 31 HA ARG 31 -8.408 3.417 6.485 222 1HB ARG 31 2HB ARG 31 -10.096 4.550 7.795 223 2HB ARG 31 1HB ARG 31 -10.065 5.195 6.177 224 1HG ARG 31 1HG ARG 31 -12.159 3.910 5.597 225 2HG ARG 31 2HG ARG 31 -12.205 3.200 7.201 226 1HD ARG 31 1HD ARG 31 -12.378 6.237 6.624 227 2HD ARG 31 2HD ARG 31 -13.773 5.173 6.823 228 HE ARG 31 HE ARG 31 -12.157 4.830 9.204 229 1HH1 ARG 31 1HH1 ARG 31 -14.396 8.160 9.319 230 2HH1 ARG 31 2HH1 ARG 31 -14.075 7.407 7.677 231 1HH2 ARG 31 1HH2 ARG 31 -12.586 5.772 11.018 232 2HH2 ARG 31 2HH2 ARG 31 -13.608 7.294 11.082 233 H GLY 32 H GLY 32 -8.816 2.759 8.698 234 1HA GLY 32 1HA GLY 32 -9.382 1.261 10.449 235 2HA GLY 32 2HA GLY 32 -10.667 0.628 9.446 236 H ASP 33 H ASP 33 -10.441 -1.460 9.214 237 HA ASP 33 HA ASP 33 -7.684 -2.780 8.834 238 1HB ASP 33 2HB ASP 33 -8.938 -3.496 10.943 239 2HB ASP 33 1HB ASP 33 -10.227 -4.132 9.937 240 H ALA 34 H ALA 34 -8.446 -1.530 6.731 241 HA ALA 34 HA ALA 34 -9.369 -3.751 4.819 242 1HB ALA 34 1HB ALA 34 -11.064 -1.934 4.916 243 2HB ALA 34 3HB ALA 34 -9.830 -0.722 4.471 244 3HB ALA 34 2HB ALA 34 -10.283 -2.010 3.324 245 H ASP 35 H ASP 35 -7.900 -4.348 3.550 246 HA ASP 35 HA ASP 35 -5.163 -3.254 3.603 247 1HB ASP 35 1HB ASP 35 -6.313 -5.612 1.976 248 2HB ASP 35 2HB ASP 35 -4.625 -5.144 1.938 249 HA PRO 36 HA PRO 36 -5.301 -0.608 0.004 250 1HB PRO 36 2HB PRO 36 -2.616 -0.428 -0.772 251 2HB PRO 36 1HB PRO 36 -3.351 0.328 0.644 252 1HG PRO 36 1HG PRO 36 -1.729 -2.230 0.541 253 2HG PRO 36 2HG PRO 36 -1.651 -0.933 1.743 254 1HD PRO 36 1HD PRO 36 -3.047 -3.325 2.141 255 2HD PRO 36 2HD PRO 36 -3.530 -1.793 2.928 256 OH TYR 37 OH TYR 37 -10.814 1.934 -3.272 257 H TYR 37 H TYR 37 -5.998 -0.814 -1.946 258 HA TYR 37 HA TYR 37 -5.386 -3.328 -3.590 259 1HB TYR 37 1HB TYR 37 -7.654 -3.254 -4.434 260 2HB TYR 37 2HB TYR 37 -7.645 -3.347 -2.703 261 HD1 TYR 37 HD1 TYR 37 -8.435 -1.139 -5.603 262 HD2 TYR 37 HD2 TYR 37 -8.537 -1.462 -1.320 263 HE1 TYR 37 HE1 TYR 37 -9.864 0.855 -5.483 264 HE2 TYR 37 HE2 TYR 37 -9.973 0.518 -1.199 265 HH TYR 37 HH TYR 37 -10.964 2.263 -4.161 266 H CYS 38 H CYS 38 -5.090 -3.205 -5.743 267 HA CYS 38 HA CYS 38 -4.305 -0.582 -6.994 268 1HB CYS 38 1HB CYS 38 -3.060 -2.796 -7.384 269 2HB CYS 38 2HB CYS 38 -4.433 -3.330 -8.385 270 H GLU 39 H GLU 39 -5.564 0.579 -8.353 271 HA GLU 39 HA GLU 39 -8.479 0.000 -8.371 272 1HB GLU 39 2HB GLU 39 -7.414 2.295 -7.942 273 2HB GLU 39 1HB GLU 39 -6.988 2.382 -9.634 274 1HG GLU 39 1HG GLU 39 -8.983 3.667 -9.385 275 2HG GLU 39 2HG GLU 39 -9.502 2.213 -10.211 Start of MODEL 17 Raw file had 275 H/Q atoms Start of MODEL 17 1 1H ALA 1 1H ALA 1 10.980 -9.562 -15.146 2 2H ALA 1 3H ALA 1 11.966 -10.399 -14.118 3 3H ALA 1 2H ALA 1 10.713 -11.169 -14.871 4 HA ALA 1 HA ALA 1 9.074 -9.881 -13.684 5 1HB ALA 1 3HB ALA 1 9.745 -12.042 -12.709 6 2HB ALA 1 2HB ALA 1 11.104 -11.283 -11.838 7 3HB ALA 1 1HB ALA 1 9.425 -10.867 -11.419 8 HA PRO 2 HA PRO 2 11.106 -5.814 -12.639 9 1HB PRO 2 1HB PRO 2 8.233 -5.213 -11.728 10 2HB PRO 2 2HB PRO 2 9.352 -4.186 -12.649 11 1HG PRO 2 2HG PRO 2 7.382 -5.532 -13.945 12 2HG PRO 2 1HG PRO 2 9.011 -5.488 -14.663 13 1HD PRO 2 1HD PRO 2 7.720 -7.782 -13.081 14 2HD PRO 2 2HD PRO 2 8.713 -7.836 -14.570 15 NH1 ARG 3 NH1 ARG 3 18.153 -5.692 -5.941 16 NH2 ARG 3 NH2 ARG 3 17.344 -5.726 -3.817 17 H ARG 3 H ARG 3 12.096 -5.112 -10.843 18 HA ARG 3 HA ARG 3 11.429 -6.281 -8.132 19 1HB ARG 3 2HB ARG 3 13.769 -6.337 -9.048 20 2HB ARG 3 1HB ARG 3 13.835 -4.579 -9.025 21 1HG ARG 3 1HG ARG 3 13.490 -4.628 -6.504 22 2HG ARG 3 2HG ARG 3 13.412 -6.393 -6.559 23 1HD ARG 3 1HD ARG 3 15.777 -6.470 -7.481 24 2HD ARG 3 2HD ARG 3 15.850 -4.698 -7.437 25 HE ARG 3 HE ARG 3 15.138 -5.634 -4.761 26 1HH1 ARG 3 1HH1 ARG 3 17.945 -5.659 -6.945 27 2HH1 ARG 3 2HH1 ARG 3 19.081 -5.732 -5.506 28 1HH2 ARG 3 1HH2 ARG 3 16.524 -5.718 -3.200 29 2HH2 ARG 3 2HH2 ARG 3 18.328 -5.763 -3.530 30 H LEU 4 H LEU 4 9.616 -5.188 -7.518 31 HA LEU 4 HA LEU 4 9.398 -2.207 -7.749 32 1HB LEU 4 1HB LEU 4 7.317 -4.331 -7.039 33 2HB LEU 4 2HB LEU 4 7.017 -2.622 -7.297 34 HG LEU 4 HG LEU 4 8.017 -4.602 -9.422 35 1HD1 LEU 4 2HD1 LEU 4 5.651 -4.928 -8.728 36 2HD1 LEU 4 1HD1 LEU 4 5.282 -3.217 -9.057 37 3HD1 LEU 4 3HD1 LEU 4 5.746 -4.310 -10.393 38 1HD2 LEU 4 3HD2 LEU 4 7.311 -1.619 -9.799 39 2HD2 LEU 4 2HD2 LEU 4 8.924 -2.345 -9.995 40 3HD2 LEU 4 1HD2 LEU 4 7.619 -2.778 -11.110 41 HA PRO 5 HA PRO 5 9.773 -1.584 -3.104 42 1HB PRO 5 1HB PRO 5 8.367 0.989 -4.047 43 2HB PRO 5 2HB PRO 5 9.690 0.817 -2.866 44 1HG PRO 5 1HG PRO 5 10.269 1.663 -5.358 45 2HG PRO 5 2HG PRO 5 11.314 0.412 -4.640 46 1HD PRO 5 1HD PRO 5 9.009 0.004 -6.644 47 2HD PRO 5 2HD PRO 5 10.657 -0.698 -6.662 48 H GLN 6 H GLN 6 8.107 -0.825 -1.375 49 HA GLN 6 HA GLN 6 5.350 -1.887 -1.833 50 1HB GLN 6 1HB GLN 6 6.995 -0.838 0.555 51 2HB GLN 6 2HB GLN 6 5.280 -0.753 0.662 52 1HG GLN 6 2HG GLN 6 6.798 -3.369 0.088 53 2HG GLN 6 1HG GLN 6 6.326 -2.817 1.682 54 1HE2 GLN 6 2HE2 GLN 6 3.536 -4.831 -0.402 55 2HE2 GLN 6 1HE2 GLN 6 5.283 -4.653 -0.937 56 H CYS 7 H CYS 7 3.613 -0.652 -1.904 57 HA CYS 7 HA CYS 7 3.758 2.096 -3.009 58 1HB CYS 7 1HB CYS 7 1.343 0.409 -2.118 59 2HB CYS 7 2HB CYS 7 1.196 2.016 -2.857 60 H GLN 8 H GLN 8 2.948 3.986 -2.192 61 HA GLN 8 HA GLN 8 2.964 4.304 0.865 62 1HB GLN 8 1HB GLN 8 3.872 6.294 -1.308 63 2HB GLN 8 2HB GLN 8 3.761 6.652 0.414 64 1HG GLN 8 1HG GLN 8 5.466 4.904 0.951 65 2HG GLN 8 2HG GLN 8 5.584 4.442 -0.738 66 1HE2 GLN 8 2HE2 GLN 8 7.702 7.255 -1.575 67 2HE2 GLN 8 1HE2 GLN 8 6.647 5.894 -2.213 68 H GLY 9 H GLY 9 1.610 6.059 -2.002 69 1HA GLY 9 1HA GLY 9 -1.166 5.943 -1.304 70 2HA GLY 9 2HA GLY 9 -0.555 7.311 -0.371 71 H ASP 10 H ASP 10 -1.179 6.083 -3.565 72 HA ASP 10 HA ASP 10 -1.286 6.993 -5.703 73 1HB ASP 10 1HB ASP 10 -2.755 8.743 -4.597 74 2HB ASP 10 2HB ASP 10 -1.354 9.800 -4.446 75 H ASP 11 H ASP 11 0.692 6.119 -6.170 76 HA ASP 11 HA ASP 11 3.195 7.358 -5.235 77 1HB ASP 11 1HB ASP 11 2.578 4.784 -6.844 78 2HB ASP 11 2HB ASP 11 4.198 5.255 -6.399 79 H GLN 12 H GLN 12 5.044 7.721 -6.394 80 HA GLN 12 HA GLN 12 4.807 9.050 -9.091 81 1HB GLN 12 2HB GLN 12 7.255 8.580 -7.284 82 2HB GLN 12 1HB GLN 12 7.326 9.391 -8.849 83 1HG GLN 12 1HG GLN 12 5.739 11.169 -8.037 84 2HG GLN 12 2HG GLN 12 5.643 10.397 -6.463 85 1HE2 GLN 12 2HE2 GLN 12 8.824 11.753 -5.399 86 2HE2 GLN 12 1HE2 GLN 12 7.449 10.589 -5.039 87 H GLU 13 H GLU 13 6.442 6.074 -7.813 88 HA GLU 13 HA GLU 13 6.787 5.100 -10.693 89 1HB GLU 13 1HB GLU 13 8.567 3.660 -9.917 90 2HB GLU 13 2HB GLU 13 8.903 5.320 -9.515 91 1HG GLU 13 1HG GLU 13 8.294 4.871 -7.089 92 2HG GLU 13 2HG GLU 13 7.859 3.214 -7.495 93 H LYS 14 H LYS 14 6.879 2.692 -10.739 94 HA LYS 14 HA LYS 14 4.193 1.561 -10.040 95 1HB LYS 14 1HB LYS 14 5.420 1.102 -12.237 96 2HB LYS 14 2HB LYS 14 6.600 0.138 -11.344 97 1HG LYS 14 2HG LYS 14 4.705 -1.405 -10.601 98 2HG LYS 14 1HG LYS 14 3.566 -0.407 -11.504 99 1HD LYS 14 2HD LYS 14 4.814 -0.918 -13.649 100 2HD LYS 14 1HD LYS 14 5.940 -1.937 -12.741 101 1HE LYS 14 2HE LYS 14 3.996 -3.420 -12.020 102 2HE LYS 14 1HE LYS 14 2.880 -2.412 -12.949 103 1HZ LYS 14 1HZ LYS 14 5.175 -3.937 -14.090 104 2HZ LYS 14 3HZ LYS 14 3.581 -4.353 -14.205 105 3HZ LYS 14 2HZ LYS 14 4.137 -2.995 -14.964 106 H CYS 15 H CYS 15 3.761 0.165 -8.393 107 HA CYS 15 HA CYS 15 5.924 -0.800 -6.495 108 1HB CYS 15 1HB CYS 15 5.001 0.490 -4.581 109 2HB CYS 15 2HB CYS 15 5.501 1.605 -5.868 110 H LEU 16 H LEU 16 4.966 -1.875 -4.614 111 HA LEU 16 HA LEU 16 2.896 -3.893 -5.498 112 1HB LEU 16 2HB LEU 16 4.675 -3.784 -3.002 113 2HB LEU 16 1HB LEU 16 3.567 -5.090 -3.363 114 HG LEU 16 HG LEU 16 5.993 -4.310 -5.073 115 1HD1 LEU 16 2HD1 LEU 16 6.654 -5.224 -2.853 116 2HD1 LEU 16 1HD1 LEU 16 5.635 -6.663 -3.107 117 3HD1 LEU 16 3HD1 LEU 16 7.058 -6.372 -4.143 118 1HD2 LEU 16 1HD2 LEU 16 4.110 -6.760 -5.339 119 2HD2 LEU 16 2HD2 LEU 16 4.267 -5.425 -6.505 120 3HD2 LEU 16 3HD2 LEU 16 5.627 -6.528 -6.247 121 H CYS 17 H CYS 17 0.885 -3.377 -5.157 122 HA CYS 17 HA CYS 17 -0.044 -1.583 -2.890 123 1HB CYS 17 1HB CYS 17 -0.748 -1.349 -5.428 124 2HB CYS 17 2HB CYS 17 -1.851 -2.708 -5.108 125 H ASN 18 H ASN 18 -0.256 -2.725 -1.097 126 HA ASN 18 HA ASN 18 -0.745 -4.348 0.508 127 1HB ASN 18 1HB ASN 18 -3.003 -4.799 -0.284 128 2HB ASN 18 2HB ASN 18 -2.435 -5.791 -1.599 129 1HD2 ASN 18 1HD2 ASN 18 -2.083 -7.564 2.074 130 2HD2 ASN 18 2HD2 ASN 18 -1.740 -5.774 1.773 131 H LYS 19 H LYS 19 -0.507 -6.631 -2.048 132 HA LYS 19 HA LYS 19 2.493 -6.653 -2.109 133 1HB LYS 19 2HB LYS 19 2.816 -9.049 -1.599 134 2HB LYS 19 1HB LYS 19 2.200 -8.153 -0.230 135 1HG LYS 19 1HG LYS 19 -0.141 -9.058 -0.706 136 2HG LYS 19 2HG LYS 19 0.516 -10.023 -2.025 137 1HD LYS 19 2HD LYS 19 2.026 -11.228 -0.412 138 2HD LYS 19 1HD LYS 19 1.427 -10.259 0.926 139 1HE LYS 19 2HE LYS 19 -0.330 -12.150 -0.793 140 2HE LYS 19 1HE LYS 19 0.417 -12.593 0.740 141 1HZ LYS 19 1HZ LYS 19 -0.879 -10.843 1.837 142 2HZ LYS 19 2HZ LYS 19 -1.596 -10.424 0.409 143 3HZ LYS 19 3HZ LYS 19 -1.869 -11.916 1.063 144 H ASP 20 H ASP 20 0.675 -5.860 -4.035 145 HA ASP 20 HA ASP 20 0.935 -7.942 -6.272 146 1HB ASP 20 1HB ASP 20 -1.547 -6.250 -5.498 147 2HB ASP 20 2HB ASP 20 -1.403 -7.218 -6.952 148 H GLU 21 H GLU 21 1.846 -7.108 -8.040 149 HA GLU 21 HA GLU 21 2.845 -4.458 -8.244 150 1HB GLU 21 1HB GLU 21 3.543 -5.008 -10.499 151 2HB GLU 21 2HB GLU 21 3.865 -6.316 -9.375 152 1HG GLU 21 1HG GLU 21 1.935 -7.622 -10.316 153 2HG GLU 21 2HG GLU 21 1.566 -6.312 -11.438 154 H CYS 22 H CYS 22 2.141 -2.599 -8.852 155 HA CYS 22 HA CYS 22 -0.534 -2.259 -10.284 156 1HB CYS 22 1HB CYS 22 -0.819 -2.413 -7.767 157 2HB CYS 22 2HB CYS 22 0.143 -0.923 -7.601 158 HA PRO 23 HA PRO 23 1.919 1.117 -12.259 159 1HB PRO 23 1HB PRO 23 -0.882 2.219 -12.880 160 2HB PRO 23 2HB PRO 23 0.515 2.066 -13.965 161 1HG PRO 23 2HG PRO 23 -1.463 0.231 -14.120 162 2HG PRO 23 1HG PRO 23 0.226 -0.331 -14.153 163 1HD PRO 23 1HD PRO 23 -1.706 -0.328 -11.761 164 2HD PRO 23 2HD PRO 23 -0.595 -1.618 -12.338 165 HA PRO 24 HA PRO 24 2.004 4.590 -9.318 166 1HB PRO 24 2HB PRO 24 2.801 6.769 -10.933 167 2HB PRO 24 1HB PRO 24 3.837 5.480 -10.329 168 1HG PRO 24 2HG PRO 24 2.528 5.679 -13.074 169 2HG PRO 24 1HG PRO 24 4.219 5.267 -12.691 170 1HD PRO 24 2HD PRO 24 2.379 3.312 -13.242 171 2HD PRO 24 1HD PRO 24 3.619 3.034 -11.992 172 H GLY 25 H GLY 25 0.508 5.789 -8.393 173 1HA GLY 25 1HA GLY 25 -1.266 7.528 -8.319 174 2HA GLY 25 2HA GLY 25 -1.700 7.228 -9.982 175 H GLN 26 H GLN 26 -2.078 4.537 -10.101 176 HA GLN 26 HA GLN 26 -4.783 4.305 -9.020 177 1HB GLN 26 1HB GLN 26 -3.003 2.259 -10.501 178 2HB GLN 26 2HB GLN 26 -4.682 1.963 -10.118 179 1HG GLN 26 2HG GLN 26 -5.313 4.117 -11.391 180 2HG GLN 26 1HG GLN 26 -3.652 4.219 -11.946 181 1HE2 GLN 26 2HE2 GLN 26 -4.079 1.327 -14.188 182 2HE2 GLN 26 1HE2 GLN 26 -2.844 2.135 -13.095 183 H CYS 27 H CYS 27 -1.975 3.430 -7.231 184 HA CYS 27 HA CYS 27 -3.260 1.179 -5.732 185 1HB CYS 27 1HB CYS 27 -0.806 1.291 -5.887 186 2HB CYS 27 2HB CYS 27 -0.777 2.827 -4.979 187 NH1 ARG 28 NH1 ARG 28 -5.967 7.581 -6.802 188 NH2 ARG 28 NH2 ARG 28 -6.821 6.824 -8.768 189 H ARG 28 H ARG 28 -4.987 1.608 -4.604 190 HA ARG 28 HA ARG 28 -5.442 4.271 -3.201 191 1HB ARG 28 1HB ARG 28 -7.409 2.013 -3.925 192 2HB ARG 28 2HB ARG 28 -7.843 3.562 -3.228 193 1HG ARG 28 2HG ARG 28 -6.770 3.029 -6.031 194 2HG ARG 28 1HG ARG 28 -8.393 3.522 -5.587 195 1HD ARG 28 2HD ARG 28 -7.541 5.785 -4.846 196 2HD ARG 28 1HD ARG 28 -5.875 5.283 -5.207 197 HE ARG 28 HE ARG 28 -7.624 4.896 -7.552 198 1HH1 ARG 28 1HH1 ARG 28 -5.831 7.417 -5.799 199 2HH1 ARG 28 2HH1 ARG 28 -5.647 8.393 -7.342 200 1HH2 ARG 28 2HH2 ARG 28 -7.334 6.089 -9.265 201 2HH2 ARG 28 1HH2 ARG 28 -6.442 7.688 -9.172 202 H PHE 29 H PHE 29 -5.892 4.411 -1.090 203 HA PHE 29 HA PHE 29 -5.253 1.961 0.660 204 1HB PHE 29 1HB PHE 29 -4.482 4.922 0.911 205 2HB PHE 29 2HB PHE 29 -4.454 3.852 2.280 206 HD1 PHE 29 HD1 PHE 29 -3.062 4.080 -1.260 207 HD2 PHE 29 HD2 PHE 29 -2.542 2.501 2.714 208 HE1 PHE 29 HE1 PHE 29 -0.882 3.157 -1.900 209 HE2 PHE 29 HE2 PHE 29 -0.348 1.612 2.057 210 HZ PHE 29 HZ PHE 29 0.464 1.903 -0.250 211 HA PRO 30 HA PRO 30 -9.513 3.192 2.204 212 1HB PRO 30 1HB PRO 30 -10.523 0.675 2.714 213 2HB PRO 30 2HB PRO 30 -10.432 1.369 1.091 214 1HG PRO 30 1HG PRO 30 -8.440 -0.555 2.397 215 2HG PRO 30 2HG PRO 30 -9.203 -0.725 0.811 216 1HD PRO 30 1HD PRO 30 -6.678 0.333 1.155 217 2HD PRO 30 2HD PRO 30 -7.738 0.952 -0.143 218 NH1 ARG 31 NH1 ARG 31 -14.186 5.178 8.976 219 NH2 ARG 31 NH2 ARG 31 -12.997 4.435 10.765 220 H ARG 31 H ARG 31 -10.324 3.333 4.242 221 HA ARG 31 HA ARG 31 -8.331 3.428 6.348 222 1HB ARG 31 2HB ARG 31 -10.044 4.624 7.657 223 2HB ARG 31 1HB ARG 31 -9.872 5.222 6.041 224 1HG ARG 31 2HG ARG 31 -12.180 5.350 6.583 225 2HG ARG 31 1HG ARG 31 -12.017 4.140 5.338 226 1HD ARG 31 2HD ARG 31 -13.699 3.413 6.950 227 2HD ARG 31 1HD ARG 31 -12.355 2.307 7.007 228 HE ARG 31 HE ARG 31 -11.815 2.994 9.262 229 1HH1 ARG 31 1HH1 ARG 31 -14.355 5.121 7.965 230 2HH1 ARG 31 2HH1 ARG 31 -14.673 5.782 9.647 231 1HH2 ARG 31 1HH2 ARG 31 -12.261 3.815 11.121 232 2HH2 ARG 31 2HH2 ARG 31 -13.566 5.091 11.311 233 H GLY 32 H GLY 32 -8.878 2.969 8.658 234 1HA GLY 32 1HA GLY 32 -9.484 1.576 10.474 235 2HA GLY 32 2HA GLY 32 -10.662 0.804 9.440 236 H ASP 33 H ASP 33 -10.261 -1.242 8.913 237 HA ASP 33 HA ASP 33 -7.416 -2.344 8.798 238 1HB ASP 33 2HB ASP 33 -8.498 -3.084 10.990 239 2HB ASP 33 1HB ASP 33 -9.753 -3.908 10.078 240 H ALA 34 H ALA 34 -8.076 -1.460 6.633 241 HA ALA 34 HA ALA 34 -9.026 -3.813 4.926 242 1HB ALA 34 3HB ALA 34 -9.719 -0.836 4.457 243 2HB ALA 34 1HB ALA 34 -10.101 -2.186 3.357 244 3HB ALA 34 2HB ALA 34 -10.847 -2.119 4.966 245 H ASP 35 H ASP 35 -7.680 -4.312 3.435 246 HA ASP 35 HA ASP 35 -4.949 -3.161 3.452 247 1HB ASP 35 1HB ASP 35 -5.975 -5.526 1.790 248 2HB ASP 35 2HB ASP 35 -4.316 -5.030 1.926 249 HA PRO 36 HA PRO 36 -5.085 -0.516 -0.151 250 1HB PRO 36 2HB PRO 36 -2.322 -1.399 -1.015 251 2HB PRO 36 1HB PRO 36 -2.914 0.210 -0.596 252 1HG PRO 36 2HG PRO 36 -1.333 -1.235 1.135 253 2HG PRO 36 1HG PRO 36 -2.632 -0.180 1.734 254 1HD PRO 36 1HD PRO 36 -2.714 -3.226 1.491 255 2HD PRO 36 2HD PRO 36 -3.304 -2.165 2.763 256 OH TYR 37 OH TYR 37 -10.803 2.452 -3.579 257 H TYR 37 H TYR 37 -6.174 -0.762 -2.000 258 HA TYR 37 HA TYR 37 -5.907 -3.344 -3.621 259 1HB TYR 37 1HB TYR 37 -8.122 -3.034 -4.452 260 2HB TYR 37 2HB TYR 37 -8.130 -3.045 -2.720 261 HD1 TYR 37 HD1 TYR 37 -8.718 -0.949 -5.733 262 HD2 TYR 37 HD2 TYR 37 -8.750 -0.975 -1.439 263 HE1 TYR 37 HE1 TYR 37 -9.976 1.161 -5.727 264 HE2 TYR 37 HE2 TYR 37 -10.012 1.127 -1.430 265 HH TYR 37 HH TYR 37 -10.966 2.717 -2.671 266 H CYS 38 H CYS 38 -5.401 -3.312 -5.705 267 HA CYS 38 HA CYS 38 -4.411 -0.779 -7.013 268 1HB CYS 38 1HB CYS 38 -3.145 -2.948 -7.241 269 2HB CYS 38 2HB CYS 38 -4.482 -3.616 -8.212 270 H GLU 39 H GLU 39 -5.740 0.450 -8.133 271 HA GLU 39 HA GLU 39 -8.552 -0.326 -8.752 272 1HB GLU 39 1HB GLU 39 -7.817 1.921 -7.827 273 2HB GLU 39 2HB GLU 39 -7.057 2.303 -9.368 274 1HG GLU 39 1HG GLU 39 -9.340 2.132 -10.496 275 2HG GLU 39 2HG GLU 39 -10.068 1.714 -8.945 Start of MODEL 18 Raw file had 275 H/Q atoms Start of MODEL 18 1 1H ALA 1 2H ALA 1 9.269 -11.865 -13.263 2 2H ALA 1 3H ALA 1 9.839 -12.405 -11.810 3 3H ALA 1 1H ALA 1 8.408 -12.979 -12.401 4 HA ALA 1 HA ALA 1 7.359 -10.845 -12.225 5 1HB ALA 1 3HB ALA 1 7.169 -12.422 -10.298 6 2HB ALA 1 2HB ALA 1 8.674 -11.784 -9.582 7 3HB ALA 1 1HB ALA 1 7.230 -10.750 -9.711 8 HA PRO 2 HA PRO 2 10.324 -7.377 -12.259 9 1HB PRO 2 1HB PRO 2 8.647 -5.194 -11.905 10 2HB PRO 2 2HB PRO 2 8.659 -6.194 -13.360 11 1HG PRO 2 1HG PRO 2 6.742 -6.402 -10.981 12 2HG PRO 2 2HG PRO 2 6.328 -6.341 -12.710 13 1HD PRO 2 1HD PRO 2 6.500 -8.725 -11.309 14 2HD PRO 2 2HD PRO 2 6.968 -8.640 -13.032 15 NH1 ARG 3 NH1 ARG 3 15.970 -2.664 -6.797 16 NH2 ARG 3 NH2 ARG 3 16.674 -2.173 -8.901 17 H ARG 3 H ARG 3 11.528 -6.046 -10.959 18 HA ARG 3 HA ARG 3 11.326 -6.444 -7.983 19 1HB ARG 3 1HB ARG 3 13.479 -6.738 -9.256 20 2HB ARG 3 2HB ARG 3 13.477 -5.028 -9.668 21 1HG ARG 3 1HG ARG 3 13.543 -4.498 -7.137 22 2HG ARG 3 2HG ARG 3 13.606 -6.225 -6.826 23 1HD ARG 3 2HD ARG 3 15.875 -5.410 -6.663 24 2HD ARG 3 1HD ARG 3 15.786 -6.384 -8.112 25 HE ARG 3 HE ARG 3 16.198 -4.447 -9.489 26 1HH1 ARG 3 2HH1 ARG 3 15.600 -3.371 -6.151 27 2HH1 ARG 3 1HH1 ARG 3 16.184 -1.685 -6.580 28 1HH2 ARG 3 1HH2 ARG 3 16.840 -2.500 -9.860 29 2HH2 ARG 3 2HH2 ARG 3 16.838 -1.228 -8.537 30 H LEU 4 H LEU 4 9.562 -5.211 -7.407 31 HA LEU 4 HA LEU 4 9.437 -2.257 -8.032 32 1HB LEU 4 1HB LEU 4 7.313 -4.216 -7.021 33 2HB LEU 4 2HB LEU 4 7.069 -2.531 -7.432 34 HG LEU 4 HG LEU 4 7.891 -4.724 -9.417 35 1HD1 LEU 4 2HD1 LEU 4 5.567 -4.953 -8.596 36 2HD1 LEU 4 1HD1 LEU 4 5.213 -3.252 -8.993 37 3HD1 LEU 4 3HD1 LEU 4 5.577 -4.422 -10.292 38 1HD2 LEU 4 3HD2 LEU 4 7.233 -1.765 -10.009 39 2HD2 LEU 4 2HD2 LEU 4 8.815 -2.550 -10.226 40 3HD2 LEU 4 1HD2 LEU 4 7.441 -3.041 -11.229 41 HA PRO 5 HA PRO 5 9.995 -1.169 -3.496 42 1HB PRO 5 1HB PRO 5 8.461 1.270 -4.574 43 2HB PRO 5 2HB PRO 5 9.855 1.232 -3.472 44 1HG PRO 5 1HG PRO 5 10.239 1.866 -6.080 45 2HG PRO 5 2HG PRO 5 11.386 0.751 -5.293 46 1HD PRO 5 1HD PRO 5 9.038 0.039 -7.139 47 2HD PRO 5 2HD PRO 5 10.707 -0.608 -7.136 48 H GLN 6 H GLN 6 8.418 -0.338 -1.782 49 HA GLN 6 HA GLN 6 5.682 -1.603 -2.074 50 1HB GLN 6 1HB GLN 6 7.157 -2.127 -0.089 51 2HB GLN 6 2HB GLN 6 7.025 -0.461 0.445 52 1HG GLN 6 1HG GLN 6 5.492 -1.779 1.736 53 2HG GLN 6 2HG GLN 6 4.514 -0.776 0.681 54 1HE2 GLN 6 2HE2 GLN 6 2.739 -3.794 -0.129 55 2HE2 GLN 6 1HE2 GLN 6 2.721 -2.032 0.380 56 H CYS 7 H CYS 7 3.926 -0.484 -2.050 57 HA CYS 7 HA CYS 7 3.888 2.297 -3.018 58 1HB CYS 7 1HB CYS 7 1.556 0.498 -2.120 59 2HB CYS 7 2HB CYS 7 1.340 2.101 -2.847 60 H GLN 8 H GLN 8 3.054 4.133 -2.139 61 HA GLN 8 HA GLN 8 2.849 4.330 0.923 62 1HB GLN 8 1HB GLN 8 3.855 6.487 -1.033 63 2HB GLN 8 2HB GLN 8 3.652 6.683 0.702 64 1HG GLN 8 1HG GLN 8 5.654 4.783 -0.670 65 2HG GLN 8 2HG GLN 8 6.018 6.335 0.043 66 1HE2 GLN 8 2HE2 GLN 8 6.067 3.146 2.515 67 2HE2 GLN 8 1HE2 GLN 8 5.878 3.020 0.693 68 H GLY 9 H GLY 9 1.647 6.010 -2.046 69 1HA GLY 9 1HA GLY 9 -1.120 5.777 -1.595 70 2HA GLY 9 2HA GLY 9 -0.734 7.159 -0.587 71 H ASP 10 H ASP 10 -1.264 6.072 -3.696 72 HA ASP 10 HA ASP 10 -1.294 6.965 -5.870 73 1HB ASP 10 2HB ASP 10 -2.783 8.680 -4.752 74 2HB ASP 10 1HB ASP 10 -1.403 9.756 -4.574 75 H ASP 11 H ASP 11 0.704 6.102 -6.293 76 HA ASP 11 HA ASP 11 3.175 7.395 -5.336 77 1HB ASP 11 1HB ASP 11 2.570 4.754 -6.839 78 2HB ASP 11 2HB ASP 11 4.198 5.239 -6.433 79 H GLN 12 H GLN 12 5.080 7.641 -6.485 80 HA GLN 12 HA GLN 12 4.894 8.864 -9.252 81 1HB GLN 12 1HB GLN 12 7.306 8.564 -7.350 82 2HB GLN 12 2HB GLN 12 7.380 9.271 -8.962 83 1HG GLN 12 1HG GLN 12 5.725 11.052 -8.301 84 2HG GLN 12 2HG GLN 12 5.646 10.398 -6.674 85 1HE2 GLN 12 2HE2 GLN 12 8.757 11.967 -5.710 86 2HE2 GLN 12 1HE2 GLN 12 7.402 10.815 -5.252 87 H GLU 13 H GLU 13 6.427 5.973 -7.738 88 HA GLU 13 HA GLU 13 7.138 4.896 -10.522 89 1HB GLU 13 1HB GLU 13 8.016 3.881 -7.735 90 2HB GLU 13 2HB GLU 13 8.501 3.194 -9.273 91 1HG GLU 13 2HG GLU 13 9.676 5.309 -9.932 92 2HG GLU 13 1HG GLU 13 9.235 6.050 -8.395 93 H LYS 14 H LYS 14 6.919 2.541 -10.709 94 HA LYS 14 HA LYS 14 4.170 1.498 -10.063 95 1HB LYS 14 1HB LYS 14 5.259 1.028 -12.295 96 2HB LYS 14 2HB LYS 14 6.521 0.095 -11.486 97 1HG LYS 14 1HG LYS 14 4.757 -1.517 -10.633 98 2HG LYS 14 2HG LYS 14 3.508 -0.555 -11.407 99 1HD LYS 14 2HD LYS 14 4.536 -1.012 -13.668 100 2HD LYS 14 1HD LYS 14 5.794 -1.985 -12.892 101 1HE LYS 14 1HE LYS 14 4.000 -3.547 -11.967 102 2HE LYS 14 2HE LYS 14 2.751 -2.581 -12.763 103 1HZ LYS 14 2HZ LYS 14 4.959 -4.020 -14.159 104 2HZ LYS 14 3HZ LYS 14 3.378 -4.496 -14.094 105 3HZ LYS 14 1HZ LYS 14 3.794 -3.119 -14.907 106 H CYS 15 H CYS 15 3.752 0.134 -8.376 107 HA CYS 15 HA CYS 15 5.977 -0.852 -6.568 108 1HB CYS 15 1HB CYS 15 5.165 0.508 -4.637 109 2HB CYS 15 2HB CYS 15 5.671 1.561 -5.971 110 H LEU 16 H LEU 16 5.123 -1.879 -4.642 111 HA LEU 16 HA LEU 16 3.017 -3.915 -5.296 112 1HB LEU 16 1HB LEU 16 4.783 -3.461 -2.809 113 2HB LEU 16 2HB LEU 16 3.641 -4.771 -2.906 114 HG LEU 16 HG LEU 16 5.955 -4.442 -4.908 115 1HD1 LEU 16 2HD2 LEU 16 6.852 -4.681 -2.593 116 2HD1 LEU 16 1HD2 LEU 16 5.856 -6.130 -2.322 117 3HD1 LEU 16 3HD2 LEU 16 7.165 -6.152 -3.534 118 1HD2 LEU 16 2HD1 LEU 16 4.138 -6.869 -4.266 119 2HD2 LEU 16 3HD1 LEU 16 4.092 -5.901 -5.759 120 3HD2 LEU 16 1HD1 LEU 16 5.524 -6.879 -5.388 121 H CYS 17 H CYS 17 0.957 -3.442 -4.961 122 HA CYS 17 HA CYS 17 0.033 -1.491 -2.810 123 1HB CYS 17 1HB CYS 17 -0.732 -1.455 -5.343 124 2HB CYS 17 2HB CYS 17 -1.826 -2.778 -4.877 125 H ASN 18 H ASN 18 0.332 -2.711 -1.014 126 HA ASN 18 HA ASN 18 0.014 -4.248 0.690 127 1HB ASN 18 1HB ASN 18 -2.458 -4.277 0.186 128 2HB ASN 18 2HB ASN 18 -2.218 -5.624 -0.908 129 1HD2 ASN 18 1HD2 ASN 18 -2.656 -7.871 1.821 130 2HD2 ASN 18 2HD2 ASN 18 -3.046 -7.369 0.100 131 H LYS 19 H LYS 19 -0.637 -6.502 -1.928 132 HA LYS 19 HA LYS 19 2.272 -6.944 -2.433 133 1HB LYS 19 1HB LYS 19 2.362 -9.367 -2.131 134 2HB LYS 19 2HB LYS 19 2.042 -8.549 -0.621 135 1HG LYS 19 1HG LYS 19 -0.433 -9.149 -0.846 136 2HG LYS 19 2HG LYS 19 -0.077 -10.068 -2.294 137 1HD LYS 19 1HD LYS 19 1.139 -10.639 0.488 138 2HD LYS 19 2HD LYS 19 -0.296 -11.422 -0.162 139 1HE LYS 19 1HE LYS 19 1.061 -12.380 -2.083 140 2HE LYS 19 2HE LYS 19 2.521 -11.623 -1.430 141 1HZ LYS 19 2HZ LYS 19 0.865 -13.647 -0.003 142 2HZ LYS 19 1HZ LYS 19 2.326 -13.922 -0.724 143 3HZ LYS 19 3HZ LYS 19 2.230 -12.940 0.601 144 H ASP 20 H ASP 20 0.427 -5.735 -3.999 145 HA ASP 20 HA ASP 20 0.092 -7.633 -6.394 146 1HB ASP 20 1HB ASP 20 -1.788 -5.367 -5.438 147 2HB ASP 20 2HB ASP 20 -1.964 -6.272 -6.927 148 H GLU 21 H GLU 21 1.358 -7.002 -8.034 149 HA GLU 21 HA GLU 21 2.765 -4.488 -8.200 150 1HB GLU 21 1HB GLU 21 3.481 -5.215 -10.431 151 2HB GLU 21 2HB GLU 21 3.666 -6.459 -9.208 152 1HG GLU 21 1HG GLU 21 1.631 -7.662 -10.148 153 2HG GLU 21 2HG GLU 21 1.465 -6.413 -11.378 154 H CYS 22 H CYS 22 2.097 -2.580 -8.692 155 HA CYS 22 HA CYS 22 -0.516 -2.136 -10.229 156 1HB CYS 22 1HB CYS 22 -0.785 -2.298 -7.711 157 2HB CYS 22 2HB CYS 22 0.177 -0.808 -7.553 158 HA PRO 23 HA PRO 23 2.154 1.121 -12.176 159 1HB PRO 23 1HB PRO 23 -0.585 2.117 -13.135 160 2HB PRO 23 2HB PRO 23 0.917 1.933 -14.062 161 1HG PRO 23 2HG PRO 23 -0.997 0.046 -14.316 162 2HG PRO 23 1HG PRO 23 0.696 -0.475 -14.141 163 1HD PRO 23 1HD PRO 23 -1.474 -0.389 -11.957 164 2HD PRO 23 2HD PRO 23 -0.288 -1.682 -12.348 165 HA PRO 24 HA PRO 24 2.002 4.617 -9.370 166 1HB PRO 24 2HB PRO 24 2.851 6.808 -10.949 167 2HB PRO 24 1HB PRO 24 3.858 5.530 -10.267 168 1HG PRO 24 2HG PRO 24 2.752 5.726 -13.094 169 2HG PRO 24 1HG PRO 24 4.402 5.287 -12.577 170 1HD PRO 24 2HD PRO 24 2.553 3.374 -13.276 171 2HD PRO 24 1HD PRO 24 3.725 3.062 -11.969 172 H GLY 25 H GLY 25 0.422 5.717 -8.488 173 1HA GLY 25 1HA GLY 25 -1.366 7.491 -8.506 174 2HA GLY 25 2HA GLY 25 -1.774 7.105 -10.158 175 H GLN 26 H GLN 26 -2.062 4.405 -10.165 176 HA GLN 26 HA GLN 26 -4.775 4.104 -9.156 177 1HB GLN 26 1HB GLN 26 -2.831 2.049 -10.397 178 2HB GLN 26 2HB GLN 26 -4.508 1.689 -10.067 179 1HG GLN 26 2HG GLN 26 -5.203 3.684 -11.528 180 2HG GLN 26 1HG GLN 26 -3.523 3.888 -11.992 181 1HE2 GLN 26 2HE2 GLN 26 -3.585 0.814 -14.040 182 2HE2 GLN 26 1HE2 GLN 26 -2.496 1.715 -12.868 183 H CYS 27 H CYS 27 -1.901 3.279 -7.315 184 HA CYS 27 HA CYS 27 -3.190 1.139 -5.709 185 1HB CYS 27 1HB CYS 27 -0.734 1.253 -5.908 186 2HB CYS 27 2HB CYS 27 -0.698 2.810 -5.040 187 NH1 ARG 28 NH1 ARG 28 -5.939 7.500 -6.585 188 NH2 ARG 28 NH2 ARG 28 -7.029 6.839 -8.466 189 H ARG 28 H ARG 28 -4.870 1.558 -4.512 190 HA ARG 28 HA ARG 28 -5.277 4.209 -3.064 191 1HB ARG 28 1HB ARG 28 -7.271 1.939 -3.691 192 2HB ARG 28 2HB ARG 28 -7.672 3.476 -2.945 193 1HG ARG 28 2HG ARG 28 -6.745 3.023 -5.816 194 2HG ARG 28 1HG ARG 28 -8.359 3.445 -5.271 195 1HD ARG 28 1HD ARG 28 -7.539 5.717 -4.507 196 2HD ARG 28 2HD ARG 28 -5.884 5.279 -4.982 197 HE ARG 28 HE ARG 28 -7.855 4.955 -7.196 198 1HH1 ARG 28 2HH1 ARG 28 -5.721 7.312 -5.600 199 2HH1 ARG 28 1HH1 ARG 28 -5.613 8.296 -7.145 200 1HH2 ARG 28 1HH2 ARG 28 -6.627 7.680 -8.895 201 2HH2 ARG 28 2HH2 ARG 28 -7.640 6.150 -8.918 202 H PHE 29 H PHE 29 -5.859 4.300 -0.945 203 HA PHE 29 HA PHE 29 -5.103 1.880 0.818 204 1HB PHE 29 1HB PHE 29 -4.285 4.836 1.041 205 2HB PHE 29 2HB PHE 29 -4.228 3.754 2.401 206 HD1 PHE 29 HD1 PHE 29 -2.906 4.062 -1.149 207 HD2 PHE 29 HD2 PHE 29 -2.334 2.335 2.755 208 HE1 PHE 29 HE1 PHE 29 -0.758 3.128 -1.866 209 HE2 PHE 29 HE2 PHE 29 -0.174 1.421 2.017 210 HZ PHE 29 HZ PHE 29 0.596 1.784 -0.298 211 HA PRO 30 HA PRO 30 -9.323 3.272 2.326 212 1HB PRO 30 1HB PRO 30 -10.489 0.811 2.724 213 2HB PRO 30 2HB PRO 30 -10.312 1.547 1.130 214 1HG PRO 30 1HG PRO 30 -8.491 -0.546 2.420 215 2HG PRO 30 2HG PRO 30 -9.204 -0.603 0.803 216 1HD PRO 30 1HD PRO 30 -6.623 0.283 1.310 217 2HD PRO 30 2HD PRO 30 -7.573 0.969 -0.041 218 NH1 ARG 31 NH1 ARG 31 -7.971 8.496 8.116 219 NH2 ARG 31 NH2 ARG 31 -8.786 9.342 6.171 220 H ARG 31 H ARG 31 -10.132 3.434 4.350 221 HA ARG 31 HA ARG 31 -8.162 3.278 6.489 222 1HB ARG 31 1HB ARG 31 -9.967 5.123 5.810 223 2HB ARG 31 2HB ARG 31 -11.082 4.203 6.806 224 1HG ARG 31 2HG ARG 31 -9.593 4.599 8.802 225 2HG ARG 31 1HG ARG 31 -8.392 5.384 7.792 226 1HD ARG 31 2HD ARG 31 -11.289 6.387 8.191 227 2HD ARG 31 1HD ARG 31 -9.935 6.927 9.156 228 HE ARG 31 HE ARG 31 -10.541 7.716 6.310 229 1HH1 ARG 31 1HH1 ARG 31 -8.073 7.809 8.871 230 2HH1 ARG 31 2HH1 ARG 31 -7.235 9.205 8.026 231 1HH2 ARG 31 1HH2 ARG 31 -9.506 9.301 5.441 232 2HH2 ARG 31 2HH2 ARG 31 -7.993 9.991 6.216 233 H GLY 32 H GLY 32 -9.003 2.850 8.803 234 1HA GLY 32 1HA GLY 32 -9.828 1.436 10.513 235 2HA GLY 32 2HA GLY 32 -10.993 0.810 9.368 236 H ASP 33 H ASP 33 -10.744 -1.253 8.814 237 HA ASP 33 HA ASP 33 -8.001 -2.596 8.819 238 1HB ASP 33 2HB ASP 33 -9.262 -3.289 10.920 239 2HB ASP 33 1HB ASP 33 -10.536 -3.971 9.923 240 H ALA 34 H ALA 34 -8.464 -1.594 6.654 241 HA ALA 34 HA ALA 34 -9.466 -3.824 4.818 242 1HB ALA 34 2HB ALA 34 -9.953 -0.797 4.417 243 2HB ALA 34 1HB ALA 34 -10.343 -2.082 3.243 244 3HB ALA 34 3HB ALA 34 -11.183 -2.027 4.805 245 H ASP 35 H ASP 35 -8.076 -4.357 3.378 246 HA ASP 35 HA ASP 35 -5.293 -3.388 3.596 247 1HB ASP 35 1HB ASP 35 -6.437 -5.648 1.845 248 2HB ASP 35 2HB ASP 35 -4.738 -5.241 1.929 249 HA PRO 36 HA PRO 36 -5.098 -0.625 -0.014 250 1HB PRO 36 2HB PRO 36 -2.292 -1.732 -0.484 251 2HB PRO 36 1HB PRO 36 -2.834 -0.046 -0.412 252 1HG PRO 36 2HG PRO 36 -1.590 -1.173 1.735 253 2HG PRO 36 1HG PRO 36 -2.992 -0.107 1.989 254 1HD PRO 36 1HD PRO 36 -2.947 -3.161 2.103 255 2HD PRO 36 2HD PRO 36 -3.783 -1.971 3.140 256 OH TYR 37 OH TYR 37 -10.684 2.232 -3.496 257 H TYR 37 H TYR 37 -5.973 -0.837 -1.939 258 HA TYR 37 HA TYR 37 -5.634 -3.426 -3.553 259 1HB TYR 37 2HB TYR 37 -7.870 -3.192 -4.375 260 2HB TYR 37 1HB TYR 37 -7.881 -3.209 -2.643 261 HD1 TYR 37 HD1 TYR 37 -8.520 -1.117 -5.651 262 HD2 TYR 37 HD2 TYR 37 -8.575 -1.160 -1.356 263 HE1 TYR 37 HE1 TYR 37 -9.823 0.967 -5.644 264 HE2 TYR 37 HE2 TYR 37 -9.891 0.912 -1.351 265 HH TYR 37 HH TYR 37 -10.856 2.491 -2.588 266 H CYS 38 H CYS 38 -5.265 -3.350 -5.686 267 HA CYS 38 HA CYS 38 -4.345 -0.766 -6.960 268 1HB CYS 38 1HB CYS 38 -3.058 -2.924 -7.273 269 2HB CYS 38 2HB CYS 38 -4.409 -3.561 -8.245 270 H GLU 39 H GLU 39 -5.805 0.485 -7.872 271 HA GLU 39 HA GLU 39 -8.602 -0.396 -8.433 272 1HB GLU 39 2HB GLU 39 -8.001 1.770 -7.305 273 2HB GLU 39 1HB GLU 39 -7.259 2.361 -8.789 274 1HG GLU 39 1HG GLU 39 -9.533 2.179 -9.945 275 2HG GLU 39 2HG GLU 39 -10.238 1.606 -8.433 Start of MODEL 19 Raw file had 275 H/Q atoms Start of MODEL 19 1 1H ALA 1 3H ALA 1 10.005 -11.369 -14.076 2 2H ALA 1 2H ALA 1 10.939 -11.980 -12.858 3 3H ALA 1 1H ALA 1 9.585 -12.790 -13.347 4 HA ALA 1 HA ALA 1 8.141 -11.054 -12.590 5 1HB ALA 1 1HB ALA 1 8.664 -12.911 -11.020 6 2HB ALA 1 2HB ALA 1 10.096 -12.041 -10.407 7 3HB ALA 1 3HB ALA 1 8.461 -11.394 -10.123 8 HA PRO 2 HA PRO 2 10.346 -7.061 -12.462 9 1HB PRO 2 2HB PRO 2 8.291 -5.317 -11.876 10 2HB PRO 2 1HB PRO 2 8.395 -6.222 -13.395 11 1HG PRO 2 2HG PRO 2 6.738 -6.924 -10.916 12 2HG PRO 2 1HG PRO 2 6.200 -6.876 -12.611 13 1HD PRO 2 1HD PRO 2 6.972 -9.238 -11.355 14 2HD PRO 2 2HD PRO 2 7.243 -8.981 -13.104 15 NH1 ARG 3 NH1 ARG 3 16.677 -6.183 -10.098 16 NH2 ARG 3 NH2 ARG 3 17.195 -8.109 -9.009 17 H ARG 3 H ARG 3 11.554 -5.920 -11.070 18 HA ARG 3 HA ARG 3 11.282 -6.321 -8.091 19 1HB ARG 3 2HB ARG 3 13.480 -6.608 -9.286 20 2HB ARG 3 1HB ARG 3 13.487 -4.899 -9.705 21 1HG ARG 3 1HG ARG 3 13.429 -4.350 -7.202 22 2HG ARG 3 2HG ARG 3 13.502 -6.065 -6.835 23 1HD ARG 3 1HD ARG 3 15.663 -4.456 -8.376 24 2HD ARG 3 2HD ARG 3 15.703 -4.820 -6.668 25 HE ARG 3 HE ARG 3 16.072 -7.219 -7.091 26 1HH1 ARG 3 1HH1 ARG 3 16.226 -5.262 -10.060 27 2HH1 ARG 3 2HH1 ARG 3 17.167 -6.595 -10.899 28 1HH2 ARG 3 2HH2 ARG 3 17.142 -8.659 -8.144 29 2HH2 ARG 3 1HH2 ARG 3 17.649 -8.385 -9.886 30 H LEU 4 H LEU 4 9.537 -5.088 -7.529 31 HA LEU 4 HA LEU 4 9.375 -2.154 -8.245 32 1HB LEU 4 1HB LEU 4 7.261 -4.111 -7.210 33 2HB LEU 4 2HB LEU 4 6.999 -2.442 -7.670 34 HG LEU 4 HG LEU 4 7.897 -4.658 -9.593 35 1HD1 LEU 4 2HD1 LEU 4 5.569 -4.933 -8.739 36 2HD1 LEU 4 1HD1 LEU 4 5.157 -3.279 -9.262 37 3HD1 LEU 4 3HD1 LEU 4 5.589 -4.527 -10.467 38 1HD2 LEU 4 2HD2 LEU 4 7.097 -1.748 -10.262 39 2HD2 LEU 4 3HD2 LEU 4 8.723 -2.447 -10.439 40 3HD2 LEU 4 1HD2 LEU 4 7.391 -3.038 -11.446 41 HA PRO 5 HA PRO 5 9.920 -0.982 -3.725 42 1HB PRO 5 1HB PRO 5 8.429 1.461 -4.847 43 2HB PRO 5 2HB PRO 5 9.828 1.418 -3.750 44 1HG PRO 5 2HG PRO 5 10.204 2.001 -6.373 45 2HG PRO 5 1HG PRO 5 11.343 0.891 -5.568 46 1HD PRO 5 1HD PRO 5 8.983 0.162 -7.394 47 2HD PRO 5 2HD PRO 5 10.645 -0.501 -7.381 48 H GLN 6 H GLN 6 8.384 -0.250 -1.996 49 HA GLN 6 HA GLN 6 5.603 -1.413 -2.339 50 1HB GLN 6 1HB GLN 6 7.027 -2.165 -0.449 51 2HB GLN 6 2HB GLN 6 7.093 -0.536 0.202 52 1HG GLN 6 1HG GLN 6 5.513 -1.787 1.495 53 2HG GLN 6 2HG GLN 6 4.591 -0.609 0.587 54 1HE2 GLN 6 2HE2 GLN 6 2.504 -3.274 -0.624 55 2HE2 GLN 6 1HE2 GLN 6 2.735 -1.503 -0.208 56 H CYS 7 H CYS 7 3.907 -0.232 -2.366 57 HA CYS 7 HA CYS 7 4.003 2.740 -2.695 58 1HB CYS 7 1HB CYS 7 1.809 0.726 -3.170 59 2HB CYS 7 2HB CYS 7 1.299 2.332 -2.670 60 H GLN 8 H GLN 8 3.241 4.262 -1.389 61 HA GLN 8 HA GLN 8 2.370 3.578 1.479 62 1HB GLN 8 1HB GLN 8 3.866 6.077 0.456 63 2HB GLN 8 2HB GLN 8 3.196 5.899 2.076 64 1HG GLN 8 1HG GLN 8 4.668 3.934 2.542 65 2HG GLN 8 2HG GLN 8 5.341 4.005 0.922 66 1HE2 GLN 8 2HE2 GLN 8 7.637 6.643 1.803 67 2HE2 GLN 8 1HE2 GLN 8 6.961 5.545 0.496 68 H GLY 9 H GLY 9 1.770 5.976 -1.183 69 1HA GLY 9 1HA GLY 9 -1.124 5.929 -0.814 70 2HA GLY 9 2HA GLY 9 -0.509 7.305 0.096 71 H ASP 10 H ASP 10 -0.981 5.953 -3.081 72 HA ASP 10 HA ASP 10 -0.898 6.753 -5.251 73 1HB ASP 10 1HB ASP 10 -1.367 9.509 -3.973 74 2HB ASP 10 2HB ASP 10 -1.494 9.121 -5.681 75 H ASP 11 H ASP 11 1.157 6.091 -5.596 76 HA ASP 11 HA ASP 11 3.504 7.819 -4.964 77 1HB ASP 11 1HB ASP 11 3.103 4.895 -5.894 78 2HB ASP 11 2HB ASP 11 4.692 5.597 -5.804 79 H GLN 12 H GLN 12 5.352 7.917 -6.325 80 HA GLN 12 HA GLN 12 4.785 8.943 -9.096 81 1HB GLN 12 1HB GLN 12 7.424 8.749 -7.507 82 2HB GLN 12 2HB GLN 12 7.296 9.391 -9.141 83 1HG GLN 12 1HG GLN 12 5.711 11.178 -8.375 84 2HG GLN 12 2HG GLN 12 5.803 10.589 -6.724 85 1HE2 GLN 12 2HE2 GLN 12 8.976 12.220 -6.138 86 2HE2 GLN 12 1HE2 GLN 12 7.694 11.065 -5.507 87 H GLU 13 H GLU 13 6.474 6.058 -7.754 88 HA GLU 13 HA GLU 13 7.008 5.070 -10.609 89 1HB GLU 13 1HB GLU 13 8.146 4.009 -7.940 90 2HB GLU 13 2HB GLU 13 8.540 3.408 -9.539 91 1HG GLU 13 2HG GLU 13 9.553 5.607 -10.197 92 2HG GLU 13 1HG GLU 13 9.206 6.260 -8.598 93 H LYS 14 H LYS 14 6.858 2.760 -10.898 94 HA LYS 14 HA LYS 14 4.155 1.641 -10.248 95 1HB LYS 14 1HB LYS 14 5.296 1.381 -12.512 96 2HB LYS 14 2HB LYS 14 6.510 0.337 -11.763 97 1HG LYS 14 1HG LYS 14 4.696 -1.312 -11.143 98 2HG LYS 14 2HG LYS 14 3.478 -0.230 -11.820 99 1HD LYS 14 1HD LYS 14 4.563 -0.401 -14.087 100 2HD LYS 14 2HD LYS 14 5.772 -1.506 -13.452 101 1HE LYS 14 2HE LYS 14 2.718 -2.063 -13.413 102 2HE LYS 14 1HE LYS 14 3.796 -2.570 -14.711 103 1HZ LYS 14 2HZ LYS 14 5.050 -3.904 -13.108 104 2HZ LYS 14 1HZ LYS 14 4.045 -3.446 -11.879 105 3HZ LYS 14 3HZ LYS 14 3.460 -4.350 -13.132 106 H CYS 15 H CYS 15 3.735 0.099 -8.725 107 HA CYS 15 HA CYS 15 5.964 -0.733 -6.815 108 1HB CYS 15 1HB CYS 15 4.879 0.519 -4.974 109 2HB CYS 15 2HB CYS 15 5.131 1.655 -6.305 110 H LEU 16 H LEU 16 5.121 -1.843 -4.937 111 HA LEU 16 HA LEU 16 3.079 -3.997 -5.508 112 1HB LEU 16 1HB LEU 16 4.769 -3.359 -3.009 113 2HB LEU 16 2HB LEU 16 3.652 -4.695 -3.081 114 HG LEU 16 HG LEU 16 6.055 -4.416 -4.989 115 1HD1 LEU 16 3HD2 LEU 16 6.839 -4.552 -2.628 116 2HD1 LEU 16 1HD2 LEU 16 5.862 -6.014 -2.354 117 3HD1 LEU 16 2HD2 LEU 16 7.226 -6.046 -3.504 118 1HD2 LEU 16 2HD1 LEU 16 4.256 -5.943 -5.872 119 2HD2 LEU 16 3HD1 LEU 16 5.697 -6.867 -5.409 120 3HD2 LEU 16 1HD1 LEU 16 4.264 -6.862 -4.348 121 H CYS 17 H CYS 17 1.024 -3.749 -5.019 122 HA CYS 17 HA CYS 17 0.056 -1.590 -3.056 123 1HB CYS 17 1HB CYS 17 -0.704 -1.533 -5.545 124 2HB CYS 17 2HB CYS 17 -1.709 -2.955 -5.172 125 H ASN 18 H ASN 18 0.172 -2.684 -1.202 126 HA ASN 18 HA ASN 18 -0.269 -4.169 0.556 127 1HB ASN 18 1HB ASN 18 -2.617 -4.536 -0.251 128 2HB ASN 18 2HB ASN 18 -2.075 -5.859 -1.251 129 1HD2 ASN 18 1HD2 ASN 18 -3.177 -7.756 1.554 130 2HD2 ASN 18 2HD2 ASN 18 -3.841 -6.688 0.208 131 H LYS 19 H LYS 19 -0.447 -6.639 -1.897 132 HA LYS 19 HA LYS 19 2.540 -6.821 -2.291 133 1HB LYS 19 1HB LYS 19 2.707 -9.241 -1.780 134 2HB LYS 19 2HB LYS 19 2.304 -8.284 -0.375 135 1HG LYS 19 1HG LYS 19 -0.151 -8.989 -0.627 136 2HG LYS 19 2HG LYS 19 0.311 -10.031 -1.970 137 1HD LYS 19 1HD LYS 19 1.831 -11.346 -0.483 138 2HD LYS 19 2HD LYS 19 1.501 -10.284 0.878 139 1HE LYS 19 2HE LYS 19 -0.652 -12.003 -0.545 140 2HE LYS 19 1HE LYS 19 0.238 -12.508 0.888 141 1HZ LYS 19 2HZ LYS 19 -0.699 -10.623 2.105 142 2HZ LYS 19 3HZ LYS 19 -1.536 -10.120 0.773 143 3HZ LYS 19 1HZ LYS 19 -1.901 -11.568 1.480 144 H ASP 20 H ASP 20 0.639 -5.891 -4.070 145 HA ASP 20 HA ASP 20 0.703 -7.960 -6.335 146 1HB ASP 20 1HB ASP 20 -1.672 -6.173 -5.446 147 2HB ASP 20 2HB ASP 20 -1.616 -7.087 -6.939 148 H GLU 21 H GLU 21 1.692 -7.135 -8.071 149 HA GLU 21 HA GLU 21 2.711 -4.494 -8.304 150 1HB GLU 21 1HB GLU 21 3.362 -5.061 -10.577 151 2HB GLU 21 2HB GLU 21 3.717 -6.346 -9.437 152 1HG GLU 21 1HG GLU 21 1.754 -7.671 -10.313 153 2HG GLU 21 2HG GLU 21 1.385 -6.384 -11.461 154 H CYS 22 H CYS 22 2.102 -2.645 -9.067 155 HA CYS 22 HA CYS 22 -0.613 -2.221 -10.384 156 1HB CYS 22 1HB CYS 22 -0.803 -2.439 -7.827 157 2HB CYS 22 2HB CYS 22 0.128 -0.927 -7.691 158 HA PRO 23 HA PRO 23 1.733 1.282 -12.219 159 1HB PRO 23 1HB PRO 23 -0.960 2.649 -12.606 160 2HB PRO 23 2HB PRO 23 0.289 2.280 -13.803 161 1HG PRO 23 2HG PRO 23 -1.994 0.791 -13.701 162 2HG PRO 23 1HG PRO 23 -0.428 0.008 -14.019 163 1HD PRO 23 1HD PRO 23 -1.939 0.127 -11.342 164 2HD PRO 23 2HD PRO 23 -1.181 -1.245 -12.142 165 HA PRO 24 HA PRO 24 2.020 4.597 -9.059 166 1HB PRO 24 1HB PRO 24 2.798 6.840 -10.568 167 2HB PRO 24 2HB PRO 24 3.824 5.486 -10.107 168 1HG PRO 24 2HG PRO 24 2.430 5.938 -12.770 169 2HG PRO 24 1HG PRO 24 4.111 5.416 -12.470 170 1HD PRO 24 2HD PRO 24 2.094 3.628 -13.100 171 2HD PRO 24 1HD PRO 24 3.432 3.164 -12.014 172 H GLY 25 H GLY 25 0.502 5.705 -8.011 173 1HA GLY 25 1HA GLY 25 -1.397 7.250 -7.706 174 2HA GLY 25 2HA GLY 25 -1.699 7.297 -9.424 175 H GLN 26 H GLN 26 -1.921 4.562 -10.011 176 HA GLN 26 HA GLN 26 -4.664 3.913 -9.331 177 1HB GLN 26 1HB GLN 26 -2.355 2.248 -10.497 178 2HB GLN 26 2HB GLN 26 -3.929 1.542 -10.356 179 1HG GLN 26 2HG GLN 26 -3.412 4.122 -11.978 180 2HG GLN 26 1HG GLN 26 -3.293 2.507 -12.624 181 1HE2 GLN 26 2HE2 GLN 26 -7.106 3.852 -11.828 182 2HE2 GLN 26 1HE2 GLN 26 -5.674 4.581 -10.942 183 H CYS 27 H CYS 27 -1.880 3.123 -7.335 184 HA CYS 27 HA CYS 27 -3.224 0.902 -5.871 185 1HB CYS 27 1HB CYS 27 -0.760 1.070 -5.917 186 2HB CYS 27 2HB CYS 27 -0.810 2.611 -5.017 187 NH1 ARG 28 NH1 ARG 28 -6.393 7.169 -7.059 188 NH2 ARG 28 NH2 ARG 28 -7.081 6.274 -9.029 189 H ARG 28 H ARG 28 -4.964 1.267 -4.736 190 HA ARG 28 HA ARG 28 -5.544 3.934 -3.396 191 1HB ARG 28 1HB ARG 28 -7.425 1.574 -4.022 192 2HB ARG 28 2HB ARG 28 -7.903 3.145 -3.405 193 1HG ARG 28 2HG ARG 28 -6.801 2.523 -6.179 194 2HG ARG 28 1HG ARG 28 -8.448 2.961 -5.763 195 1HD ARG 28 1HD ARG 28 -7.708 5.285 -5.104 196 2HD ARG 28 2HD ARG 28 -6.016 4.853 -5.439 197 HE ARG 28 HE ARG 28 -7.657 4.273 -7.794 198 1HH1 ARG 28 2HH1 ARG 28 -6.262 7.040 -6.049 199 2HH1 ARG 28 1HH1 ARG 28 -6.171 8.008 -7.606 200 1HH2 ARG 28 2HH2 ARG 28 -7.475 5.467 -9.527 201 2HH2 ARG 28 1HH2 ARG 28 -6.810 7.176 -9.437 202 H PHE 29 H PHE 29 -5.980 4.120 -1.295 203 HA PHE 29 HA PHE 29 -5.391 1.717 0.551 204 1HB PHE 29 2HB PHE 29 -4.499 4.649 0.787 205 2HB PHE 29 1HB PHE 29 -4.439 3.522 2.113 206 HD1 PHE 29 HD1 PHE 29 -3.042 4.162 -1.320 207 HD2 PHE 29 HD2 PHE 29 -2.725 1.784 2.257 208 HE1 PHE 29 HE1 PHE 29 -0.916 3.230 -2.116 209 HE2 PHE 29 HE2 PHE 29 -0.588 0.873 1.445 210 HZ PHE 29 HZ PHE 29 0.301 1.568 -0.742 211 HA PRO 30 HA PRO 30 -9.572 3.291 1.976 212 1HB PRO 30 2HB PRO 30 -10.753 0.860 2.567 213 2HB PRO 30 1HB PRO 30 -10.627 1.525 0.929 214 1HG PRO 30 1HG PRO 30 -8.848 -0.580 2.223 215 2HG PRO 30 2HG PRO 30 -9.551 -0.612 0.619 216 1HD PRO 30 1HD PRO 30 -6.928 0.195 1.180 217 2HD PRO 30 2HD PRO 30 -7.821 0.816 -0.239 218 NH1 ARG 31 NH1 ARG 31 -14.522 8.027 6.917 219 NH2 ARG 31 NH2 ARG 31 -16.149 6.450 6.734 220 H ARG 31 H ARG 31 -10.370 3.599 3.993 221 HA ARG 31 HA ARG 31 -8.357 3.731 6.049 222 1HB ARG 31 2HB ARG 31 -9.928 5.091 7.295 223 2HB ARG 31 1HB ARG 31 -9.965 5.523 5.606 224 1HG ARG 31 1HG ARG 31 -12.139 4.177 5.347 225 2HG ARG 31 2HG ARG 31 -12.094 3.836 7.079 226 1HD ARG 31 2HD ARG 31 -12.176 6.331 7.569 227 2HD ARG 31 1HD ARG 31 -12.217 6.663 5.826 228 HE ARG 31 HE ARG 31 -14.405 4.820 6.483 229 1HH1 ARG 31 1HH1 ARG 31 -13.518 8.237 6.926 230 2HH1 ARG 31 2HH1 ARG 31 -15.291 8.699 7.020 231 1HH2 ARG 31 2HH2 ARG 31 -16.389 5.461 6.605 232 2HH2 ARG 31 1HH2 ARG 31 -16.804 7.231 6.851 233 H GLY 32 H GLY 32 -8.648 3.348 8.344 234 1HA GLY 32 1HA GLY 32 -9.135 2.063 10.282 235 2HA GLY 32 2HA GLY 32 -10.494 1.359 9.438 236 H ASP 33 H ASP 33 -10.319 -0.743 9.347 237 HA ASP 33 HA ASP 33 -7.609 -2.155 8.960 238 1HB ASP 33 2HB ASP 33 -8.756 -2.659 11.187 239 2HB ASP 33 1HB ASP 33 -10.109 -3.353 10.310 240 H ALA 34 H ALA 34 -8.448 -1.090 6.795 241 HA ALA 34 HA ALA 34 -9.541 -3.440 5.149 242 1HB ALA 34 3HB ALA 34 -11.144 -1.537 5.161 243 2HB ALA 34 1HB ALA 34 -9.884 -0.439 4.536 244 3HB ALA 34 2HB ALA 34 -10.461 -1.805 3.546 245 H ASP 35 H ASP 35 -8.207 -4.206 3.838 246 HA ASP 35 HA ASP 35 -5.397 -3.384 3.668 247 1HB ASP 35 1HB ASP 35 -6.866 -5.592 2.118 248 2HB ASP 35 2HB ASP 35 -5.139 -5.350 2.058 249 HA PRO 36 HA PRO 36 -5.289 -0.873 -0.103 250 1HB PRO 36 2HB PRO 36 -2.647 -2.083 -0.908 251 2HB PRO 36 1HB PRO 36 -3.036 -0.412 -0.502 252 1HG PRO 36 2HG PRO 36 -1.599 -2.039 1.214 253 2HG PRO 36 1HG PRO 36 -2.710 -0.793 1.822 254 1HD PRO 36 1HD PRO 36 -3.270 -3.804 1.630 255 2HD PRO 36 2HD PRO 36 -3.597 -2.699 2.912 256 OH TYR 37 OH TYR 37 -10.908 1.883 -3.361 257 H TYR 37 H TYR 37 -5.943 -1.011 -2.188 258 HA TYR 37 HA TYR 37 -5.791 -3.684 -3.685 259 1HB TYR 37 2HB TYR 37 -8.049 -3.477 -4.501 260 2HB TYR 37 1HB TYR 37 -8.032 -3.557 -2.770 261 HD1 TYR 37 HD1 TYR 37 -8.703 -1.325 -5.684 262 HD2 TYR 37 HD2 TYR 37 -8.813 -1.621 -1.399 263 HE1 TYR 37 HE1 TYR 37 -10.009 0.746 -5.573 264 HE2 TYR 37 HE2 TYR 37 -10.146 0.428 -1.286 265 HH TYR 37 HH TYR 37 -11.033 2.222 -4.251 266 H CYS 38 H CYS 38 -5.302 -3.585 -5.762 267 HA CYS 38 HA CYS 38 -4.424 -0.982 -6.995 268 1HB CYS 38 1HB CYS 38 -3.082 -3.088 -7.303 269 2HB CYS 38 2HB CYS 38 -4.405 -3.788 -8.273 270 H GLU 39 H GLU 39 -5.725 0.221 -8.186 271 HA GLU 39 HA GLU 39 -8.474 -0.638 -9.029 272 1HB GLU 39 2HB GLU 39 -7.942 1.644 -8.069 273 2HB GLU 39 1HB GLU 39 -7.017 2.039 -9.513 274 1HG GLU 39 1HG GLU 39 -9.128 1.758 -10.910 275 2HG GLU 39 2HG GLU 39 -10.028 1.308 -9.464 Start of MODEL 20 Raw file had 275 H/Q atoms Start of MODEL 20 1 1H ALA 1 3H ALA 1 17.977 -9.028 -7.558 2 2H ALA 1 1H ALA 1 18.567 -10.391 -8.281 3 3H ALA 1 2H ALA 1 18.219 -9.058 -9.192 4 HA ALA 1 HA ALA 1 16.527 -10.760 -9.481 5 1HB ALA 1 2HB ALA 1 16.790 -11.875 -7.299 6 2HB ALA 1 1HB ALA 1 16.119 -10.460 -6.442 7 3HB ALA 1 3HB ALA 1 15.096 -11.411 -7.547 8 HA PRO 2 HA PRO 2 14.383 -6.674 -10.034 9 1HB PRO 2 1HB PRO 2 12.320 -8.418 -11.481 10 2HB PRO 2 2HB PRO 2 13.038 -6.873 -11.982 11 1HG PRO 2 2HG PRO 2 13.954 -9.192 -13.062 12 2HG PRO 2 1HG PRO 2 15.124 -7.937 -12.589 13 1HD PRO 2 1HD PRO 2 14.370 -10.480 -11.041 14 2HD PRO 2 2HD PRO 2 15.986 -9.770 -11.336 15 NH1 ARG 3 NH1 ARG 3 9.569 -8.750 -2.479 16 NH2 ARG 3 NH2 ARG 3 9.209 -7.318 -0.751 17 H ARG 3 H ARG 3 13.172 -5.679 -8.553 18 HA ARG 3 HA ARG 3 10.685 -6.932 -7.380 19 1HB ARG 3 1HB ARG 3 12.586 -7.640 -5.915 20 2HB ARG 3 2HB ARG 3 13.078 -5.966 -5.672 21 1HG ARG 3 1HG ARG 3 10.935 -5.456 -4.521 22 2HG ARG 3 2HG ARG 3 10.303 -7.062 -4.896 23 1HD ARG 3 1HD ARG 3 12.086 -8.128 -3.442 24 2HD ARG 3 2HD ARG 3 12.787 -6.547 -3.132 25 HE ARG 3 HE ARG 3 11.055 -6.023 -1.565 26 1HH1 ARG 3 1HH1 ARG 3 10.126 -8.982 -3.308 27 2HH1 ARG 3 2HH1 ARG 3 8.774 -9.281 -2.104 28 1HH2 ARG 3 1HH2 ARG 3 9.492 -6.464 -0.259 29 2HH2 ARG 3 2HH2 ARG 3 8.442 -7.950 -0.495 30 H LEU 4 H LEU 4 9.157 -5.499 -7.346 31 HA LEU 4 HA LEU 4 9.459 -2.584 -7.827 32 1HB LEU 4 1HB LEU 4 7.035 -4.262 -6.983 33 2HB LEU 4 2HB LEU 4 6.995 -2.559 -7.386 34 HG LEU 4 HG LEU 4 7.789 -4.775 -9.359 35 1HD1 LEU 4 1HD1 LEU 4 5.389 -4.877 -8.704 36 2HD1 LEU 4 3HD1 LEU 4 5.173 -3.152 -9.078 37 3HD1 LEU 4 2HD1 LEU 4 5.547 -4.312 -10.381 38 1HD2 LEU 4 1HD2 LEU 4 7.333 -1.760 -9.882 39 2HD2 LEU 4 3HD2 LEU 4 8.883 -2.622 -10.025 40 3HD2 LEU 4 2HD2 LEU 4 7.560 -3.002 -11.136 41 HA PRO 5 HA PRO 5 9.917 -1.362 -3.323 42 1HB PRO 5 1HB PRO 5 8.634 1.173 -4.502 43 2HB PRO 5 2HB PRO 5 9.994 1.045 -3.363 44 1HG PRO 5 2HG PRO 5 10.498 1.548 -5.978 45 2HG PRO 5 1HG PRO 5 11.514 0.359 -5.125 46 1HD PRO 5 1HD PRO 5 9.172 -0.193 -7.030 47 2HD PRO 5 2HD PRO 5 10.768 -1.000 -6.927 48 H GLN 6 H GLN 6 8.422 -0.480 -1.607 49 HA GLN 6 HA GLN 6 5.636 -1.584 -1.925 50 1HB GLN 6 1HB GLN 6 7.184 -2.073 0.109 51 2HB GLN 6 2HB GLN 6 6.908 -0.418 0.614 52 1HG GLN 6 1HG GLN 6 5.421 -1.856 1.848 53 2HG GLN 6 2HG GLN 6 4.434 -0.878 0.772 54 1HE2 GLN 6 2HE2 GLN 6 2.820 -3.964 -0.106 55 2HE2 GLN 6 1HE2 GLN 6 2.705 -2.229 0.481 56 H CYS 7 H CYS 7 3.899 -0.395 -1.994 57 HA CYS 7 HA CYS 7 3.994 2.295 -3.044 58 1HB CYS 7 1HB CYS 7 1.580 0.674 -2.025 59 2HB CYS 7 2HB CYS 7 1.429 2.215 -2.888 60 H GLN 8 H GLN 8 2.977 4.196 -2.392 61 HA GLN 8 HA GLN 8 2.807 4.750 0.613 62 1HB GLN 8 1HB GLN 8 3.328 7.061 0.221 63 2HB GLN 8 2HB GLN 8 4.550 6.051 -0.531 64 1HG GLN 8 1HG GLN 8 3.330 6.458 -2.805 65 2HG GLN 8 2HG GLN 8 2.320 7.619 -1.976 66 1HE2 GLN 8 2HE2 GLN 8 5.950 8.881 -3.194 67 2HE2 GLN 8 1HE2 GLN 8 5.239 7.247 -3.635 68 H GLY 9 H GLY 9 1.014 5.254 -2.432 69 1HA GLY 9 1HA GLY 9 -1.609 5.235 -2.112 70 2HA GLY 9 2HA GLY 9 -1.360 6.441 -0.853 71 H ASP 10 H ASP 10 -1.387 5.844 -4.244 72 HA ASP 10 HA ASP 10 -1.264 7.129 -6.180 73 1HB ASP 10 1HB ASP 10 -2.796 8.777 -4.978 74 2HB ASP 10 2HB ASP 10 -1.377 9.719 -4.529 75 H ASP 11 H ASP 11 0.692 6.296 -6.624 76 HA ASP 11 HA ASP 11 3.189 7.316 -5.314 77 1HB ASP 11 1HB ASP 11 2.492 4.871 -7.082 78 2HB ASP 11 2HB ASP 11 4.143 5.259 -6.679 79 H GLN 12 H GLN 12 5.130 7.560 -6.426 80 HA GLN 12 HA GLN 12 5.060 9.188 -8.962 81 1HB GLN 12 1HB GLN 12 7.438 8.293 -7.213 82 2HB GLN 12 2HB GLN 12 7.576 9.278 -8.667 83 1HG GLN 12 1HG GLN 12 6.163 11.080 -7.648 84 2HG GLN 12 2HG GLN 12 5.962 10.139 -6.181 85 1HE2 GLN 12 2HE2 GLN 12 9.242 11.018 -4.931 86 2HE2 GLN 12 1HE2 GLN 12 7.767 9.941 -4.742 87 H GLU 13 H GLU 13 6.409 5.968 -7.999 88 HA GLU 13 HA GLU 13 6.376 5.164 -10.963 89 1HB GLU 13 1HB GLU 13 8.580 4.441 -8.900 90 2HB GLU 13 2HB GLU 13 8.440 3.746 -10.507 91 1HG GLU 13 1HG GLU 13 8.751 6.009 -11.573 92 2HG GLU 13 2HG GLU 13 8.959 6.734 -9.981 93 H LYS 14 H LYS 14 6.688 2.675 -11.066 94 HA LYS 14 HA LYS 14 4.196 1.538 -10.031 95 1HB LYS 14 1HB LYS 14 5.337 1.009 -12.281 96 2HB LYS 14 2HB LYS 14 6.507 0.021 -11.404 97 1HG LYS 14 1HG LYS 14 4.551 -1.408 -10.545 98 2HG LYS 14 2HG LYS 14 3.453 -0.393 -11.475 99 1HD LYS 14 2HD LYS 14 4.639 -1.068 -13.610 100 2HD LYS 14 1HD LYS 14 5.706 -2.118 -12.667 101 1HE LYS 14 2HE LYS 14 3.662 -3.420 -11.845 102 2HE LYS 14 1HE LYS 14 2.617 -2.382 -12.822 103 1HZ LYS 14 1HZ LYS 14 4.785 -4.122 -13.901 104 2HZ LYS 14 3HZ LYS 14 3.166 -4.443 -13.967 105 3HZ LYS 14 2HZ LYS 14 3.790 -3.167 -14.810 106 H CYS 15 H CYS 15 3.821 0.080 -8.410 107 HA CYS 15 HA CYS 15 6.032 -0.808 -6.540 108 1HB CYS 15 1HB CYS 15 5.134 0.541 -4.626 109 2HB CYS 15 2HB CYS 15 5.611 1.612 -5.960 110 H LEU 16 H LEU 16 5.125 -1.830 -4.594 111 HA LEU 16 HA LEU 16 3.018 -3.882 -5.272 112 1HB LEU 16 1HB LEU 16 4.773 -3.473 -2.768 113 2HB LEU 16 2HB LEU 16 3.631 -4.783 -2.920 114 HG LEU 16 HG LEU 16 6.010 -4.389 -4.825 115 1HD1 LEU 16 1HD2 LEU 16 6.806 -4.757 -2.496 116 2HD1 LEU 16 2HD2 LEU 16 5.784 -6.204 -2.335 117 3HD1 LEU 16 3HD2 LEU 16 7.143 -6.186 -3.492 118 1HD2 LEU 16 3HD1 LEU 16 4.131 -6.817 -4.396 119 2HD2 LEU 16 1HD1 LEU 16 4.184 -5.780 -5.841 120 3HD2 LEU 16 2HD1 LEU 16 5.577 -6.802 -5.441 121 H CYS 17 H CYS 17 0.973 -3.345 -4.942 122 HA CYS 17 HA CYS 17 0.087 -1.446 -2.733 123 1HB CYS 17 1HB CYS 17 -0.753 -1.415 -5.274 124 2HB CYS 17 2HB CYS 17 -1.863 -2.692 -4.738 125 H ASN 18 H ASN 18 0.280 -2.637 -0.909 126 HA ASN 18 HA ASN 18 -0.039 -4.220 0.764 127 1HB ASN 18 1HB ASN 18 -2.484 -4.192 0.276 128 2HB ASN 18 2HB ASN 18 -2.292 -5.442 -0.924 129 1HD2 ASN 18 1HD2 ASN 18 -2.747 -7.980 1.497 130 2HD2 ASN 18 2HD2 ASN 18 -3.168 -7.221 -0.120 131 H LYS 19 H LYS 19 -0.674 -6.345 -1.951 132 HA LYS 19 HA LYS 19 2.157 -7.059 -2.359 133 1HB LYS 19 1HB LYS 19 1.936 -9.558 -2.009 134 2HB LYS 19 2HB LYS 19 2.037 -8.583 -0.564 135 1HG LYS 19 2HG LYS 19 -0.367 -8.852 -0.070 136 2HG LYS 19 1HG LYS 19 -0.674 -9.610 -1.608 137 1HD LYS 19 2HD LYS 19 -0.638 -11.376 0.017 138 2HD LYS 19 1HD LYS 19 0.814 -11.560 -0.940 139 1HE LYS 19 1HE LYS 19 1.408 -11.980 1.370 140 2HE LYS 19 2HE LYS 19 2.178 -10.461 0.929 141 1HZ LYS 19 1HZ LYS 19 -0.359 -10.730 2.480 142 2HZ LYS 19 3HZ LYS 19 1.118 -10.319 3.094 143 3HZ LYS 19 2HZ LYS 19 0.336 -9.290 2.065 144 H ASP 20 H ASP 20 0.544 -5.787 -3.998 145 HA ASP 20 HA ASP 20 0.063 -7.719 -6.323 146 1HB ASP 20 1HB ASP 20 -1.811 -5.439 -5.353 147 2HB ASP 20 2HB ASP 20 -1.985 -6.316 -6.859 148 H GLU 21 H GLU 21 1.269 -7.045 -8.012 149 HA GLU 21 HA GLU 21 2.689 -4.525 -8.142 150 1HB GLU 21 1HB GLU 21 3.378 -5.208 -10.383 151 2HB GLU 21 2HB GLU 21 3.545 -6.503 -9.212 152 1HG GLU 21 1HG GLU 21 1.481 -7.630 -10.171 153 2HG GLU 21 2HG GLU 21 1.304 -6.323 -11.338 154 H CYS 22 H CYS 22 2.043 -2.603 -8.629 155 HA CYS 22 HA CYS 22 -0.606 -2.127 -10.085 156 1HB CYS 22 1HB CYS 22 -0.807 -2.250 -7.570 157 2HB CYS 22 2HB CYS 22 0.199 -0.783 -7.449 158 HA PRO 23 HA PRO 23 1.881 1.164 -12.118 159 1HB PRO 23 1HB PRO 23 -0.834 2.347 -12.865 160 2HB PRO 23 2HB PRO 23 0.552 1.973 -13.909 161 1HG PRO 23 2HG PRO 23 -1.588 0.308 -13.921 162 2HG PRO 23 1HG PRO 23 0.043 -0.398 -13.894 163 1HD PRO 23 1HD PRO 23 -1.819 0.056 -11.467 164 2HD PRO 23 2HD PRO 23 -1.006 -1.420 -11.977 165 HA PRO 24 HA PRO 24 1.866 4.601 -9.198 166 1HB PRO 24 1HB PRO 24 2.864 6.764 -10.788 167 2HB PRO 24 2HB PRO 24 3.763 5.530 -9.915 168 1HG PRO 24 2HG PRO 24 3.211 5.702 -12.851 169 2HG PRO 24 1HG PRO 24 4.558 4.938 -12.048 170 1HD PRO 24 2HD PRO 24 2.381 3.515 -13.128 171 2HD PRO 24 1HD PRO 24 3.485 2.877 -11.888 172 H GLY 25 H GLY 25 0.269 5.669 -8.358 173 1HA GLY 25 1HA GLY 25 -1.555 7.459 -8.430 174 2HA GLY 25 2HA GLY 25 -1.899 7.043 -10.079 175 H GLN 26 H GLN 26 -2.185 4.410 -10.215 176 HA GLN 26 HA GLN 26 -4.756 3.834 -9.122 177 1HB GLN 26 2HB GLN 26 -2.604 2.030 -10.416 178 2HB GLN 26 1HB GLN 26 -4.122 1.356 -9.934 179 1HG GLN 26 2HG GLN 26 -5.360 3.017 -11.367 180 2HG GLN 26 1HG GLN 26 -3.848 3.762 -11.838 181 1HE2 GLN 26 2HE2 GLN 26 -3.481 1.457 -14.518 182 2HE2 GLN 26 1HE2 GLN 26 -3.246 3.126 -13.793 183 H CYS 27 H CYS 27 -1.778 3.199 -7.332 184 HA CYS 27 HA CYS 27 -3.017 1.128 -5.590 185 1HB CYS 27 1HB CYS 27 -0.577 1.212 -5.847 186 2HB CYS 27 2HB CYS 27 -0.504 2.807 -5.045 187 NH1 ARG 28 NH1 ARG 28 -5.567 7.919 -6.196 188 NH2 ARG 28 NH2 ARG 28 -6.545 7.383 -8.177 189 H ARG 28 H ARG 28 -4.646 1.599 -4.354 190 HA ARG 28 HA ARG 28 -4.965 4.308 -2.964 191 1HB ARG 28 1HB ARG 28 -7.060 2.171 -3.727 192 2HB ARG 28 2HB ARG 28 -7.411 3.688 -2.924 193 1HG ARG 28 2HG ARG 28 -6.404 3.333 -5.787 194 2HG ARG 28 1HG ARG 28 -8.019 3.789 -5.279 195 1HD ARG 28 2HD ARG 28 -7.142 5.979 -4.354 196 2HD ARG 28 1HD ARG 28 -5.489 5.510 -4.808 197 HE ARG 28 HE ARG 28 -7.331 5.358 -7.119 198 1HH1 ARG 28 1HH1 ARG 28 -5.385 7.652 -5.222 199 2HH1 ARG 28 2HH1 ARG 28 -5.252 8.773 -6.670 200 1HH2 ARG 28 2HH2 ARG 28 -7.106 6.712 -8.714 201 2HH2 ARG 28 1HH2 ARG 28 -6.163 8.273 -8.513 202 H PHE 29 H PHE 29 -5.454 4.405 -0.833 203 HA PHE 29 HA PHE 29 -4.929 1.881 0.858 204 1HB PHE 29 2HB PHE 29 -3.925 4.761 1.168 205 2HB PHE 29 1HB PHE 29 -4.088 3.721 2.546 206 HD1 PHE 29 HD1 PHE 29 -2.582 3.396 -0.969 207 HD2 PHE 29 HD2 PHE 29 -2.132 2.645 3.251 208 HE1 PHE 29 HE1 PHE 29 -0.373 2.430 -1.363 209 HE2 PHE 29 HE2 PHE 29 0.093 1.696 2.826 210 HZ PHE 29 HZ PHE 29 0.974 1.587 0.515 211 HA PRO 30 HA PRO 30 -9.133 3.406 2.367 212 1HB PRO 30 1HB PRO 30 -10.369 0.958 2.648 213 2HB PRO 30 2HB PRO 30 -10.211 1.776 1.092 214 1HG PRO 30 1HG PRO 30 -8.387 -0.417 2.218 215 2HG PRO 30 2HG PRO 30 -9.180 -0.395 0.635 216 1HD PRO 30 1HD PRO 30 -6.570 0.438 1.004 217 2HD PRO 30 2HD PRO 30 -7.596 1.246 -0.208 218 NH1 ARG 31 NH1 ARG 31 -8.124 7.320 2.368 219 NH2 ARG 31 NH2 ARG 31 -7.076 9.008 3.471 220 H ARG 31 H ARG 31 -9.903 3.411 4.426 221 HA ARG 31 HA ARG 31 -7.809 3.035 6.466 222 1HB ARG 31 1HB ARG 31 -10.546 4.472 6.461 223 2HB ARG 31 2HB ARG 31 -9.568 4.360 7.896 224 1HG ARG 31 2HG ARG 31 -9.091 6.467 7.032 225 2HG ARG 31 1HG ARG 31 -7.641 5.507 6.787 226 1HD ARG 31 2HD ARG 31 -8.205 5.253 4.337 227 2HD ARG 31 1HD ARG 31 -9.726 6.131 4.581 228 HE ARG 31 HE ARG 31 -7.601 7.865 5.518 229 1HH1 ARG 31 2HH1 ARG 31 -8.633 6.430 2.429 230 2HH1 ARG 31 1HH1 ARG 31 -7.885 7.834 1.513 231 1HH2 ARG 31 2HH2 ARG 31 -6.785 9.409 4.370 232 2HH2 ARG 31 1HH2 ARG 31 -6.910 9.404 2.540 233 H GLY 32 H GLY 32 -8.358 2.499 8.725 234 1HA GLY 32 1HA GLY 32 -9.219 1.108 10.455 235 2HA GLY 32 2HA GLY 32 -10.591 0.739 9.440 236 H ASP 33 H ASP 33 -10.732 -1.326 9.015 237 HA ASP 33 HA ASP 33 -8.247 -3.129 8.744 238 1HB ASP 33 2HB ASP 33 -9.789 -3.690 10.701 239 2HB ASP 33 1HB ASP 33 -11.083 -4.019 9.561 240 H ALA 34 H ALA 34 -8.614 -1.639 6.661 241 HA ALA 34 HA ALA 34 -9.591 -3.642 4.559 242 1HB ALA 34 1HB ALA 34 -11.194 -1.739 4.655 243 2HB ALA 34 3HB ALA 34 -9.868 -0.571 4.401 244 3HB ALA 34 2HB ALA 34 -10.298 -1.740 3.123 245 H ASP 35 H ASP 35 -8.122 -4.172 3.221 246 HA ASP 35 HA ASP 35 -5.311 -3.237 3.580 247 1HB ASP 35 1HB ASP 35 -6.416 -5.530 1.847 248 2HB ASP 35 2HB ASP 35 -4.721 -5.118 1.949 249 HA PRO 36 HA PRO 36 -5.002 -0.527 -0.042 250 1HB PRO 36 2HB PRO 36 -2.223 -1.683 -0.488 251 2HB PRO 36 1HB PRO 36 -2.741 0.010 -0.439 252 1HG PRO 36 1HG PRO 36 -1.532 -1.113 1.733 253 2HG PRO 36 2HG PRO 36 -2.914 -0.016 1.957 254 1HD PRO 36 1HD PRO 36 -2.927 -3.071 2.125 255 2HD PRO 36 2HD PRO 36 -3.764 -1.848 3.123 256 OH TYR 37 OH TYR 37 -10.433 2.556 -3.839 257 H TYR 37 H TYR 37 -5.926 -0.736 -1.943 258 HA TYR 37 HA TYR 37 -5.631 -3.319 -3.566 259 1HB TYR 37 1HB TYR 37 -7.829 -3.006 -4.435 260 2HB TYR 37 2HB TYR 37 -7.897 -2.966 -2.705 261 HD1 TYR 37 HD1 TYR 37 -8.302 -0.926 -5.802 262 HD2 TYR 37 HD2 TYR 37 -8.579 -0.867 -1.515 263 HE1 TYR 37 HE1 TYR 37 -9.505 1.209 -5.908 264 HE2 TYR 37 HE2 TYR 37 -9.812 1.255 -1.625 265 HH TYR 37 HH TYR 37 -10.648 2.840 -2.947 266 H CYS 38 H CYS 38 -5.301 -3.256 -5.722 267 HA CYS 38 HA CYS 38 -4.276 -0.702 -6.997 268 1HB CYS 38 1HB CYS 38 -3.063 -2.916 -7.324 269 2HB CYS 38 2HB CYS 38 -4.430 -3.471 -8.330 270 H GLU 39 H GLU 39 -5.428 0.431 -8.455 271 HA GLU 39 HA GLU 39 -8.401 -0.106 -8.526 272 1HB GLU 39 1HB GLU 39 -7.374 2.040 -7.652 273 2HB GLU 39 2HB GLU 39 -6.811 2.426 -9.273 274 1HG GLU 39 1HG GLU 39 -9.239 2.457 -10.071 275 2HG GLU 39 2HG GLU 39 -9.771 2.029 -8.446 Start of MODEL 21 Raw file had 275 H/Q atoms Start of MODEL 21 1 1H ALA 1 3H ALA 1 11.282 -10.565 -14.214 2 2H ALA 1 1H ALA 1 11.889 -11.332 -12.883 3 3H ALA 1 2H ALA 1 10.604 -11.979 -13.694 4 HA ALA 1 HA ALA 1 9.185 -10.153 -13.116 5 1HB ALA 1 2HB ALA 1 9.210 -12.140 -11.612 6 2HB ALA 1 3HB ALA 1 10.555 -11.452 -10.664 7 3HB ALA 1 1HB ALA 1 8.959 -10.663 -10.663 8 HA PRO 2 HA PRO 2 11.581 -6.377 -12.197 9 1HB PRO 2 1HB PRO 2 9.566 -4.541 -11.736 10 2HB PRO 2 2HB PRO 2 9.869 -5.273 -13.314 11 1HG PRO 2 2HG PRO 2 7.776 -6.122 -11.245 12 2HG PRO 2 1HG PRO 2 7.535 -5.838 -12.985 13 1HD PRO 2 1HD PRO 2 7.936 -8.377 -11.928 14 2HD PRO 2 2HD PRO 2 8.528 -7.950 -13.561 15 NH1 ARG 3 NH1 ARG 3 16.518 -7.002 -4.831 16 NH2 ARG 3 NH2 ARG 3 15.918 -8.995 -5.743 17 H ARG 3 H ARG 3 12.485 -5.253 -10.531 18 HA ARG 3 HA ARG 3 11.846 -6.070 -7.700 19 1HB ARG 3 1HB ARG 3 14.190 -6.127 -8.538 20 2HB ARG 3 2HB ARG 3 14.154 -4.406 -8.864 21 1HG ARG 3 2HG ARG 3 15.380 -4.810 -6.814 22 2HG ARG 3 1HG ARG 3 13.939 -3.889 -6.451 23 1HD ARG 3 1HD ARG 3 14.248 -5.513 -4.670 24 2HD ARG 3 2HD ARG 3 12.803 -5.946 -5.546 25 HE ARG 3 HE ARG 3 13.836 -7.980 -6.357 26 1HH1 ARG 3 1HH1 ARG 3 16.260 -6.028 -4.632 27 2HH1 ARG 3 2HH1 ARG 3 17.397 -7.468 -4.583 28 1HH2 ARG 3 1HH2 ARG 3 15.207 -9.543 -6.241 29 2HH2 ARG 3 2HH2 ARG 3 16.839 -9.321 -5.432 30 H LEU 4 H LEU 4 9.975 -5.029 -7.224 31 HA LEU 4 HA LEU 4 9.615 -2.077 -7.698 32 1HB LEU 4 1HB LEU 4 7.624 -4.264 -6.909 33 2HB LEU 4 2HB LEU 4 7.245 -2.591 -7.266 34 HG LEU 4 HG LEU 4 8.418 -4.590 -9.286 35 1HD1 LEU 4 2HD1 LEU 4 6.082 -5.099 -8.617 36 2HD1 LEU 4 1HD1 LEU 4 5.577 -3.429 -8.979 37 3HD1 LEU 4 3HD1 LEU 4 6.133 -4.506 -10.291 38 1HD2 LEU 4 3HD2 LEU 4 7.478 -1.688 -9.777 39 2HD2 LEU 4 1HD2 LEU 4 9.142 -2.296 -9.942 40 3HD2 LEU 4 2HD2 LEU 4 7.879 -2.866 -11.045 41 HA PRO 5 HA PRO 5 9.840 -1.153 -3.102 42 1HB PRO 5 1HB PRO 5 8.223 1.239 -4.166 43 2HB PRO 5 2HB PRO 5 9.557 1.235 -2.993 44 1HG PRO 5 1HG PRO 5 10.041 1.998 -5.545 45 2HG PRO 5 2HG PRO 5 11.206 0.911 -4.745 46 1HD PRO 5 1HD PRO 5 8.994 0.154 -6.737 47 2HD PRO 5 2HD PRO 5 10.696 -0.395 -6.676 48 H GLN 6 H GLN 6 8.136 -0.414 -1.467 49 HA GLN 6 HA GLN 6 5.416 -1.679 -1.945 50 1HB GLN 6 1HB GLN 6 6.775 -2.262 0.130 51 2HB GLN 6 2HB GLN 6 6.601 -0.609 0.685 52 1HG GLN 6 1HG GLN 6 4.987 -1.937 1.846 53 2HG GLN 6 2HG GLN 6 4.072 -0.943 0.728 54 1HE2 GLN 6 2HE2 GLN 6 2.403 -3.999 -0.182 55 2HE2 GLN 6 1HE2 GLN 6 2.315 -2.252 0.371 56 H CYS 7 H CYS 7 3.661 -0.504 -1.913 57 HA CYS 7 HA CYS 7 3.803 2.192 -3.026 58 1HB CYS 7 1HB CYS 7 1.364 0.546 -2.123 59 2HB CYS 7 2HB CYS 7 1.226 2.110 -2.947 60 H GLN 8 H GLN 8 2.773 4.093 -2.409 61 HA GLN 8 HA GLN 8 2.578 4.649 0.596 62 1HB GLN 8 1HB GLN 8 3.292 6.909 0.246 63 2HB GLN 8 2HB GLN 8 4.441 5.828 -0.523 64 1HG GLN 8 1HG GLN 8 3.214 6.372 -2.788 65 2HG GLN 8 2HG GLN 8 2.354 7.619 -1.918 66 1HE2 GLN 8 2HE2 GLN 8 6.051 8.519 -3.230 67 2HE2 GLN 8 1HE2 GLN 8 5.142 6.990 -3.687 68 H GLY 9 H GLY 9 0.930 5.342 -2.498 69 1HA GLY 9 1HA GLY 9 -1.699 5.386 -2.239 70 2HA GLY 9 2HA GLY 9 -1.457 6.577 -0.976 71 H ASP 10 H ASP 10 -1.574 6.029 -4.271 72 HA ASP 10 HA ASP 10 -1.310 7.256 -6.260 73 1HB ASP 10 1HB ASP 10 -2.804 8.959 -5.097 74 2HB ASP 10 2HB ASP 10 -1.366 9.857 -4.621 75 H ASP 11 H ASP 11 0.641 6.332 -6.646 76 HA ASP 11 HA ASP 11 3.126 7.276 -5.277 77 1HB ASP 11 1HB ASP 11 2.425 4.879 -7.106 78 2HB ASP 11 2HB ASP 11 4.071 5.219 -6.649 79 H GLN 12 H GLN 12 5.118 7.476 -6.328 80 HA GLN 12 HA GLN 12 5.159 9.109 -8.875 81 1HB GLN 12 1HB GLN 12 7.452 8.243 -7.000 82 2HB GLN 12 2HB GLN 12 7.667 9.178 -8.478 83 1HG GLN 12 1HG GLN 12 6.216 11.021 -7.584 84 2HG GLN 12 2HG GLN 12 5.958 10.132 -6.093 85 1HE2 GLN 12 2HE2 GLN 12 9.183 11.079 -4.755 86 2HE2 GLN 12 1HE2 GLN 12 7.689 10.026 -4.568 87 H GLU 13 H GLU 13 6.418 5.891 -7.801 88 HA GLU 13 HA GLU 13 6.609 5.061 -10.754 89 1HB GLU 13 1HB GLU 13 8.600 4.232 -8.545 90 2HB GLU 13 2HB GLU 13 8.591 3.651 -10.197 91 1HG GLU 13 1HG GLU 13 9.062 5.955 -11.085 92 2HG GLU 13 2HG GLU 13 9.128 6.585 -9.442 93 H LYS 14 H LYS 14 6.636 2.714 -11.003 94 HA LYS 14 HA LYS 14 4.278 1.493 -9.963 95 1HB LYS 14 1HB LYS 14 5.315 0.973 -12.155 96 2HB LYS 14 2HB LYS 14 6.645 0.112 -11.372 97 1HG LYS 14 2HG LYS 14 5.106 -1.631 -10.529 98 2HG LYS 14 1HG LYS 14 3.697 -0.719 -11.041 99 1HD LYS 14 1HD LYS 14 4.383 -0.949 -13.451 100 2HD LYS 14 2HD LYS 14 5.820 -1.861 -12.961 101 1HE LYS 14 1HE LYS 14 4.361 -3.655 -11.946 102 2HE LYS 14 2HE LYS 14 2.905 -2.741 -12.362 103 1HZ LYS 14 1HZ LYS 14 4.879 -3.810 -14.324 104 2HZ LYS 14 2HZ LYS 14 3.386 -4.442 -14.006 105 3HZ LYS 14 3HZ LYS 14 3.519 -2.956 -14.716 106 H CYS 15 H CYS 15 3.848 0.094 -8.312 107 HA CYS 15 HA CYS 15 6.016 -0.923 -6.445 108 1HB CYS 15 1HB CYS 15 5.073 0.390 -4.511 109 2HB CYS 15 2HB CYS 15 5.649 1.475 -5.792 110 H LEU 16 H LEU 16 5.115 -2.023 -4.590 111 HA LEU 16 HA LEU 16 3.007 -4.029 -5.308 112 1HB LEU 16 2HB LEU 16 4.630 -3.568 -2.730 113 2HB LEU 16 1HB LEU 16 3.490 -4.874 -2.895 114 HG LEU 16 HG LEU 16 5.945 -4.558 -4.724 115 1HD1 LEU 16 3HD1 LEU 16 6.653 -4.827 -2.345 116 2HD1 LEU 16 1HD1 LEU 16 5.618 -6.262 -2.166 117 3HD1 LEU 16 2HD1 LEU 16 7.019 -6.298 -3.270 118 1HD2 LEU 16 1HD2 LEU 16 4.118 -6.003 -5.712 119 2HD2 LEU 16 2HD2 LEU 16 5.530 -6.980 -5.265 120 3HD2 LEU 16 3HD2 LEU 16 4.083 -6.982 -4.226 121 H CYS 17 H CYS 17 0.925 -3.599 -5.046 122 HA CYS 17 HA CYS 17 -0.078 -1.657 -2.903 123 1HB CYS 17 1HB CYS 17 -0.776 -1.496 -5.427 124 2HB CYS 17 2HB CYS 17 -1.864 -2.859 -5.073 125 H ASN 18 H ASN 18 0.384 -3.037 -1.255 126 HA ASN 18 HA ASN 18 0.058 -4.587 0.429 127 1HB ASN 18 1HB ASN 18 -2.446 -4.462 0.086 128 2HB ASN 18 2HB ASN 18 -2.344 -5.785 -1.058 129 1HD2 ASN 18 1HD2 ASN 18 -2.805 -8.040 1.666 130 2HD2 ASN 18 2HD2 ASN 18 -3.287 -7.447 -0.003 131 H LYS 19 H LYS 19 -0.911 -6.747 -2.148 132 HA LYS 19 HA LYS 19 1.896 -7.965 -2.281 133 1HB LYS 19 1HB LYS 19 -0.784 -9.402 -2.811 134 2HB LYS 19 2HB LYS 19 0.820 -10.118 -2.899 135 1HG LYS 19 2HG LYS 19 1.130 -9.544 -0.409 136 2HG LYS 19 1HG LYS 19 -0.552 -9.078 -0.345 137 1HD LYS 19 2HD LYS 19 0.477 -11.878 -1.120 138 2HD LYS 19 1HD LYS 19 -0.104 -11.433 0.468 139 1HE LYS 19 2HE LYS 19 -1.841 -11.443 -2.096 140 2HE LYS 19 1HE LYS 19 -1.782 -12.729 -0.897 141 1HZ LYS 19 3HZ LYS 19 -2.640 -11.172 0.768 142 2HZ LYS 19 2HZ LYS 19 -2.699 -9.951 -0.344 143 3HZ LYS 19 1HZ LYS 19 -3.667 -11.278 -0.522 144 H ASP 20 H ASP 20 -0.661 -6.544 -4.239 145 HA ASP 20 HA ASP 20 0.240 -7.986 -6.754 146 1HB ASP 20 1HB ASP 20 -2.177 -6.133 -6.220 147 2HB ASP 20 2HB ASP 20 -1.805 -6.857 -7.777 148 H GLU 21 H GLU 21 1.496 -7.068 -8.246 149 HA GLU 21 HA GLU 21 2.696 -4.450 -7.965 150 1HB GLU 21 1HB GLU 21 3.804 -4.877 -10.068 151 2HB GLU 21 2HB GLU 21 3.892 -6.252 -8.979 152 1HG GLU 21 1HG GLU 21 2.109 -7.427 -10.391 153 2HG GLU 21 2HG GLU 21 2.110 -6.055 -11.497 154 H CYS 22 H CYS 22 2.119 -2.551 -8.561 155 HA CYS 22 HA CYS 22 -0.377 -2.092 -10.280 156 1HB CYS 22 1HB CYS 22 -0.858 -2.395 -7.803 157 2HB CYS 22 2HB CYS 22 0.082 -0.915 -7.485 158 HA PRO 23 HA PRO 23 2.584 1.188 -11.696 159 1HB PRO 23 1HB PRO 23 0.158 2.060 -13.340 160 2HB PRO 23 2HB PRO 23 1.856 1.872 -13.831 161 1HG PRO 23 2HG PRO 23 0.036 -0.060 -14.473 162 2HG PRO 23 1HG PRO 23 1.661 -0.536 -13.918 163 1HD PRO 23 1HD PRO 23 -0.937 -0.478 -12.276 164 2HD PRO 23 2HD PRO 23 0.356 -1.720 -12.338 165 HA PRO 24 HA PRO 24 1.905 4.751 -9.228 166 1HB PRO 24 2HB PRO 24 2.637 6.992 -10.867 167 2HB PRO 24 1HB PRO 24 3.692 5.898 -9.967 168 1HG PRO 24 2HG PRO 24 2.890 5.716 -12.908 169 2HG PRO 24 1HG PRO 24 4.516 5.550 -12.195 170 1HD PRO 24 2HD PRO 24 3.191 3.272 -12.801 171 2HD PRO 24 1HD PRO 24 3.963 3.360 -11.266 172 H GLY 25 H GLY 25 0.361 5.962 -8.429 173 1HA GLY 25 1HA GLY 25 -1.575 7.529 -8.509 174 2HA GLY 25 2HA GLY 25 -1.930 7.080 -10.145 175 H GLN 26 H GLN 26 -2.084 4.377 -10.127 176 HA GLN 26 HA GLN 26 -4.738 3.873 -9.262 177 1HB GLN 26 2HB GLN 26 -2.491 1.895 -10.018 178 2HB GLN 26 1HB GLN 26 -4.146 1.384 -9.782 179 1HG GLN 26 2HG GLN 26 -4.955 2.855 -11.610 180 2HG GLN 26 1HG GLN 26 -3.345 3.507 -11.856 181 1HE2 GLN 26 2HE2 GLN 26 -2.505 0.812 -14.055 182 2HE2 GLN 26 1HE2 GLN 26 -2.250 2.538 -13.481 183 H CYS 27 H CYS 27 -1.876 3.115 -7.239 184 HA CYS 27 HA CYS 27 -3.260 1.129 -5.590 185 1HB CYS 27 1HB CYS 27 -0.775 1.259 -5.766 186 2HB CYS 27 2HB CYS 27 -0.777 2.752 -4.795 187 NH1 ARG 28 NH1 ARG 28 -6.255 7.078 -7.046 188 NH2 ARG 28 NH2 ARG 28 -7.452 6.190 -8.762 189 H ARG 28 H ARG 28 -4.995 1.604 -4.482 190 HA ARG 28 HA ARG 28 -5.423 4.249 -3.060 191 1HB ARG 28 1HB ARG 28 -7.380 1.893 -3.431 192 2HB ARG 28 2HB ARG 28 -7.769 3.501 -2.848 193 1HG ARG 28 2HG ARG 28 -7.011 2.690 -5.682 194 2HG ARG 28 1HG ARG 28 -8.572 3.236 -5.100 195 1HD ARG 28 1HD ARG 28 -7.644 5.557 -4.682 196 2HD ARG 28 2HD ARG 28 -6.040 5.009 -5.216 197 HE ARG 28 HE ARG 28 -8.144 4.448 -7.238 198 1HH1 ARG 28 1HH1 ARG 28 -5.967 7.007 -6.064 199 2HH1 ARG 28 2HH1 ARG 28 -5.986 7.808 -7.715 200 1HH2 ARG 28 2HH2 ARG 28 -8.075 5.444 -9.091 201 2HH2 ARG 28 1HH2 ARG 28 -7.099 6.982 -9.310 202 H PHE 29 H PHE 29 -5.934 4.368 -0.874 203 HA PHE 29 HA PHE 29 -5.124 1.968 0.891 204 1HB PHE 29 2HB PHE 29 -4.172 4.877 1.031 205 2HB PHE 29 1HB PHE 29 -4.255 3.901 2.465 206 HD1 PHE 29 HD1 PHE 29 -2.821 3.686 -1.062 207 HD2 PHE 29 HD2 PHE 29 -2.399 2.551 3.071 208 HE1 PHE 29 HE1 PHE 29 -0.673 2.622 -1.563 209 HE2 PHE 29 HE2 PHE 29 -0.231 1.517 2.549 210 HZ PHE 29 HZ PHE 29 0.631 1.547 0.232 211 HA PRO 30 HA PRO 30 -9.347 3.396 2.379 212 1HB PRO 30 1HB PRO 30 -10.476 0.910 2.816 213 2HB PRO 30 2HB PRO 30 -10.360 1.653 1.217 214 1HG PRO 30 1HG PRO 30 -8.443 -0.401 2.443 215 2HG PRO 30 2HG PRO 30 -9.234 -0.489 0.861 216 1HD PRO 30 1HD PRO 30 -6.665 0.456 1.183 217 2HD PRO 30 2HD PRO 30 -7.727 1.176 -0.060 218 NH1 ARG 31 NH1 ARG 31 -11.429 9.007 9.421 219 NH2 ARG 31 NH2 ARG 31 -9.774 8.960 10.979 220 H ARG 31 H ARG 31 -10.170 3.498 4.428 221 HA ARG 31 HA ARG 31 -8.152 3.446 6.520 222 1HB ARG 31 1HB ARG 31 -10.116 5.170 5.940 223 2HB ARG 31 2HB ARG 31 -11.109 4.152 6.973 224 1HG ARG 31 1HG ARG 31 -9.531 4.617 8.900 225 2HG ARG 31 2HG ARG 31 -8.481 5.536 7.820 226 1HD ARG 31 1HD ARG 31 -10.373 7.177 7.390 227 2HD ARG 31 2HD ARG 31 -11.424 6.242 8.471 228 HE ARG 31 HE ARG 31 -9.004 6.929 9.954 229 1HH1 ARG 31 1HH1 ARG 31 -11.865 8.558 8.608 230 2HH1 ARG 31 2HH1 ARG 31 -11.732 9.873 9.881 231 1HH2 ARG 31 2HH2 ARG 31 -8.950 8.479 11.355 232 2HH2 ARG 31 1HH2 ARG 31 -10.192 9.828 11.330 233 H GLY 32 H GLY 32 -8.762 2.899 8.812 234 1HA GLY 32 1HA GLY 32 -9.330 1.378 10.544 235 2HA GLY 32 2HA GLY 32 -10.567 0.724 9.496 236 H ASP 33 H ASP 33 -10.297 -1.365 9.296 237 HA ASP 33 HA ASP 33 -7.511 -2.617 8.914 238 1HB ASP 33 2HB ASP 33 -8.706 -3.376 11.039 239 2HB ASP 33 1HB ASP 33 -9.996 -4.045 10.053 240 H ALA 34 H ALA 34 -8.306 -1.399 6.827 241 HA ALA 34 HA ALA 34 -9.259 -3.608 4.921 242 1HB ALA 34 1HB ALA 34 -10.942 -1.778 5.059 243 2HB ALA 34 2HB ALA 34 -9.706 -0.572 4.612 244 3HB ALA 34 3HB ALA 34 -10.186 -1.840 3.455 245 H ASP 35 H ASP 35 -7.886 -4.141 3.510 246 HA ASP 35 HA ASP 35 -5.088 -3.115 3.603 247 1HB ASP 35 1HB ASP 35 -6.312 -5.492 2.061 248 2HB ASP 35 2HB ASP 35 -4.616 -5.059 1.967 249 HA PRO 36 HA PRO 36 -5.219 -0.565 -0.050 250 1HB PRO 36 1HB PRO 36 -2.554 -0.505 -0.920 251 2HB PRO 36 2HB PRO 36 -3.215 0.321 0.493 252 1HG PRO 36 1HG PRO 36 -1.695 -2.301 0.418 253 2HG PRO 36 2HG PRO 36 -1.531 -0.972 1.577 254 1HD PRO 36 1HD PRO 36 -2.999 -3.284 2.110 255 2HD PRO 36 2HD PRO 36 -3.416 -1.708 2.839 256 OH TYR 37 OH TYR 37 -10.863 2.040 -3.536 257 H TYR 37 H TYR 37 -6.006 -0.791 -1.971 258 HA TYR 37 HA TYR 37 -5.519 -3.353 -3.578 259 1HB TYR 37 1HB TYR 37 -7.785 -3.243 -4.360 260 2HB TYR 37 2HB TYR 37 -7.763 -3.231 -2.628 261 HD1 TYR 37 HD1 TYR 37 -8.511 -1.196 -5.658 262 HD2 TYR 37 HD2 TYR 37 -8.591 -1.221 -1.358 263 HE1 TYR 37 HE1 TYR 37 -9.916 0.812 -5.669 264 HE2 TYR 37 HE2 TYR 37 -10.025 0.773 -1.379 265 HH TYR 37 HH TYR 37 -11.055 2.295 -2.631 266 H CYS 38 H CYS 38 -5.237 -3.293 -5.738 267 HA CYS 38 HA CYS 38 -4.320 -0.736 -7.028 268 1HB CYS 38 1HB CYS 38 -3.156 -2.982 -7.366 269 2HB CYS 38 2HB CYS 38 -4.546 -3.515 -8.340 270 H GLU 39 H GLU 39 -5.519 0.490 -8.347 271 HA GLU 39 HA GLU 39 -8.451 -0.049 -8.584 272 1HB GLU 39 2HB GLU 39 -7.397 2.210 -7.932 273 2HB GLU 39 1HB GLU 39 -6.861 2.392 -9.585 274 1HG GLU 39 2HG GLU 39 -8.854 3.673 -9.417 275 2HG GLU 39 1HG GLU 39 -9.354 2.252 -10.313 Start of MODEL 22 Raw file had 275 H/Q atoms Start of MODEL 22 1 1H ALA 1 3H ALA 1 10.588 -10.609 -14.512 2 2H ALA 1 2H ALA 1 11.946 -10.999 -13.657 3 3H ALA 1 1H ALA 1 10.846 -12.170 -14.037 4 HA ALA 1 HA ALA 1 9.163 -11.190 -12.637 5 1HB ALA 1 3HB ALA 1 10.607 -12.922 -11.638 6 2HB ALA 1 2HB ALA 1 11.824 -11.705 -11.168 7 3HB ALA 1 1HB ALA 1 10.205 -11.691 -10.426 8 HA PRO 2 HA PRO 2 10.090 -6.625 -12.463 9 1HB PRO 2 1HB PRO 2 7.413 -6.642 -10.962 10 2HB PRO 2 2HB PRO 2 7.985 -5.528 -12.222 11 1HG PRO 2 1HG PRO 2 6.265 -7.527 -12.873 12 2HG PRO 2 2HG PRO 2 7.634 -7.180 -13.956 13 1HD PRO 2 1HD PRO 2 7.399 -9.445 -11.898 14 2HD PRO 2 2HD PRO 2 8.043 -9.479 -13.567 15 NH1 ARG 3 NH1 ARG 3 18.305 -6.761 -9.076 16 NH2 ARG 3 NH2 ARG 3 17.972 -6.156 -6.910 17 H ARG 3 H ARG 3 11.465 -5.744 -11.056 18 HA ARG 3 HA ARG 3 11.447 -6.445 -8.106 19 1HB ARG 3 2HB ARG 3 13.516 -5.039 -9.908 20 2HB ARG 3 1HB ARG 3 13.670 -5.190 -8.173 21 1HG ARG 3 2HG ARG 3 13.601 -7.720 -8.344 22 2HG ARG 3 1HG ARG 3 13.429 -7.584 -10.086 23 1HD ARG 3 1HD ARG 3 15.732 -8.086 -9.682 24 2HD ARG 3 2HD ARG 3 15.676 -6.410 -10.235 25 HE ARG 3 HE ARG 3 15.622 -6.450 -7.291 26 1HH1 ARG 3 2HH1 ARG 3 17.886 -7.054 -9.966 27 2HH1 ARG 3 1HH1 ARG 3 19.303 -6.627 -8.881 28 1HH2 ARG 3 1HH2 ARG 3 17.305 -5.986 -6.150 29 2HH2 ARG 3 2HH2 ARG 3 18.993 -6.062 -6.866 30 H LEU 4 H LEU 4 9.706 -5.269 -7.409 31 HA LEU 4 HA LEU 4 9.480 -2.317 -7.985 32 1HB LEU 4 1HB LEU 4 7.430 -4.356 -6.980 33 2HB LEU 4 2HB LEU 4 7.119 -2.677 -7.374 34 HG LEU 4 HG LEU 4 8.040 -4.805 -9.388 35 1HD1 LEU 4 2HD1 LEU 4 5.722 -5.154 -8.524 36 2HD1 LEU 4 3HD1 LEU 4 5.277 -3.492 -8.992 37 3HD1 LEU 4 1HD1 LEU 4 5.727 -4.692 -10.238 38 1HD2 LEU 4 3HD2 LEU 4 7.193 -1.884 -9.937 39 2HD2 LEU 4 1HD2 LEU 4 8.821 -2.565 -10.173 40 3HD2 LEU 4 2HD2 LEU 4 7.475 -3.129 -11.176 41 HA PRO 5 HA PRO 5 10.010 -1.261 -3.441 42 1HB PRO 5 1HB PRO 5 8.443 1.170 -4.487 43 2HB PRO 5 2HB PRO 5 9.849 1.136 -3.399 44 1HG PRO 5 2HG PRO 5 10.197 1.805 -6.003 45 2HG PRO 5 1HG PRO 5 11.367 0.698 -5.240 46 1HD PRO 5 1HD PRO 5 9.003 -0.033 -7.064 47 2HD PRO 5 2HD PRO 5 10.686 -0.644 -7.096 48 H GLN 6 H GLN 6 8.423 -0.440 -1.740 49 HA GLN 6 HA GLN 6 5.658 -1.653 -2.048 50 1HB GLN 6 1HB GLN 6 7.175 -2.183 -0.009 51 2HB GLN 6 2HB GLN 6 6.959 -0.517 0.491 52 1HG GLN 6 1HG GLN 6 5.433 -1.878 1.747 53 2HG GLN 6 2HG GLN 6 4.471 -0.886 0.665 54 1HE2 GLN 6 2HE2 GLN 6 2.753 -3.935 -0.148 55 2HE2 GLN 6 1HE2 GLN 6 2.697 -2.193 0.425 56 H CYS 7 H CYS 7 3.935 -0.423 -2.124 57 HA CYS 7 HA CYS 7 4.077 2.308 -3.099 58 1HB CYS 7 1HB CYS 7 1.651 0.659 -2.145 59 2HB CYS 7 2HB CYS 7 1.501 2.246 -2.921 60 H GLN 8 H GLN 8 3.234 4.223 -2.351 61 HA GLN 8 HA GLN 8 3.051 4.639 0.675 62 1HB GLN 8 1HB GLN 8 3.596 6.800 -1.468 63 2HB GLN 8 2HB GLN 8 3.539 7.004 0.269 64 1HG GLN 8 2HG GLN 8 5.809 6.954 -0.012 65 2HG GLN 8 1HG GLN 8 5.527 5.277 0.396 66 1HE2 GLN 8 2HE2 GLN 8 6.863 6.222 -3.408 67 2HE2 GLN 8 1HE2 GLN 8 6.159 7.510 -2.305 68 H GLY 9 H GLY 9 1.496 5.822 -2.358 69 1HA GLY 9 1HA GLY 9 -1.190 5.514 -1.963 70 2HA GLY 9 2HA GLY 9 -0.945 6.805 -0.795 71 H ASP 10 H ASP 10 -1.321 6.052 -4.016 72 HA ASP 10 HA ASP 10 -1.313 7.167 -6.085 73 1HB ASP 10 1HB ASP 10 -2.777 8.857 -4.870 74 2HB ASP 10 2HB ASP 10 -1.352 9.851 -4.588 75 H ASP 11 H ASP 11 0.650 6.262 -6.512 76 HA ASP 11 HA ASP 11 3.176 7.420 -5.460 77 1HB ASP 11 1HB ASP 11 2.454 4.861 -7.053 78 2HB ASP 11 2HB ASP 11 4.108 5.278 -6.678 79 H GLN 12 H GLN 12 5.065 7.675 -6.624 80 HA GLN 12 HA GLN 12 4.879 9.000 -9.341 81 1HB GLN 12 1HB GLN 12 7.307 8.539 -7.493 82 2HB GLN 12 2HB GLN 12 7.385 9.311 -9.074 83 1HG GLN 12 1HG GLN 12 5.796 11.123 -8.312 84 2HG GLN 12 2HG GLN 12 5.722 10.392 -6.718 85 1HE2 GLN 12 2HE2 GLN 12 8.985 12.684 -7.614 86 2HE2 GLN 12 1HE2 GLN 12 7.672 12.334 -8.849 87 H GLU 13 H GLU 13 6.333 5.996 -7.972 88 HA GLU 13 HA GLU 13 6.809 4.984 -10.842 89 1HB GLU 13 1HB GLU 13 8.272 4.126 -8.261 90 2HB GLU 13 2HB GLU 13 8.562 3.486 -9.863 91 1HG GLU 13 2HG GLU 13 9.148 6.382 -9.008 92 2HG GLU 13 1HG GLU 13 10.316 5.086 -9.169 93 H LYS 14 H LYS 14 6.840 2.567 -10.921 94 HA LYS 14 HA LYS 14 4.188 1.463 -10.106 95 1HB LYS 14 1HB LYS 14 5.274 0.977 -12.338 96 2HB LYS 14 2HB LYS 14 6.550 0.071 -11.518 97 1HG LYS 14 1HG LYS 14 4.805 -1.557 -10.650 98 2HG LYS 14 2HG LYS 14 3.545 -0.622 -11.449 99 1HD LYS 14 1HD LYS 14 4.560 -1.104 -13.699 100 2HD LYS 14 2HD LYS 14 5.898 -1.943 -12.927 101 1HE LYS 14 1HE LYS 14 4.392 -3.638 -13.752 102 2HE LYS 14 2HE LYS 14 4.312 -3.681 -11.995 103 1HZ LYS 14 2HZ LYS 14 2.308 -2.377 -13.783 104 2HZ LYS 14 1HZ LYS 14 2.114 -3.814 -12.991 105 3HZ LYS 14 3HZ LYS 14 2.218 -2.405 -12.134 106 H CYS 15 H CYS 15 3.805 0.095 -8.413 107 HA CYS 15 HA CYS 15 6.026 -0.907 -6.618 108 1HB CYS 15 1HB CYS 15 5.255 0.479 -4.672 109 2HB CYS 15 2HB CYS 15 5.795 1.513 -6.009 110 H LEU 16 H LEU 16 5.157 -1.903 -4.666 111 HA LEU 16 HA LEU 16 2.984 -3.875 -5.302 112 1HB LEU 16 2HB LEU 16 4.772 -3.494 -2.824 113 2HB LEU 16 1HB LEU 16 3.594 -4.772 -2.938 114 HG LEU 16 HG LEU 16 5.920 -4.474 -4.932 115 1HD1 LEU 16 1HD2 LEU 16 6.805 -4.782 -2.622 116 2HD1 LEU 16 3HD2 LEU 16 5.765 -6.204 -2.375 117 3HD1 LEU 16 2HD2 LEU 16 7.074 -6.247 -3.586 118 1HD2 LEU 16 2HD1 LEU 16 4.045 -6.866 -4.329 119 2HD2 LEU 16 3HD1 LEU 16 4.008 -5.871 -5.804 120 3HD2 LEU 16 1HD1 LEU 16 5.421 -6.886 -5.462 121 H CYS 17 H CYS 17 0.939 -3.375 -4.934 122 HA CYS 17 HA CYS 17 0.090 -1.408 -2.762 123 1HB CYS 17 1HB CYS 17 -0.714 -1.313 -5.269 124 2HB CYS 17 2HB CYS 17 -1.814 -2.640 -4.824 125 H ASN 18 H ASN 18 0.515 -2.735 -1.036 126 HA ASN 18 HA ASN 18 0.195 -4.284 0.662 127 1HB ASN 18 1HB ASN 18 -2.301 -4.144 0.325 128 2HB ASN 18 2HB ASN 18 -2.222 -5.470 -0.816 129 1HD2 ASN 18 1HD2 ASN 18 -2.562 -7.802 1.857 130 2HD2 ASN 18 2HD2 ASN 18 -2.969 -7.266 0.150 131 H LYS 19 H LYS 19 -0.774 -6.422 -1.961 132 HA LYS 19 HA LYS 19 2.081 -7.460 -2.246 133 1HB LYS 19 2HB LYS 19 1.289 -9.781 -2.367 134 2HB LYS 19 1HB LYS 19 0.890 -9.033 -0.853 135 1HG LYS 19 2HG LYS 19 -1.048 -10.180 -1.205 136 2HG LYS 19 1HG LYS 19 -1.543 -8.640 -1.852 137 1HD LYS 19 1HD LYS 19 -1.048 -9.498 -4.211 138 2HD LYS 19 2HD LYS 19 -0.543 -11.044 -3.525 139 1HE LYS 19 2HE LYS 19 -2.875 -11.366 -2.553 140 2HE LYS 19 1HE LYS 19 -3.374 -9.813 -3.241 141 1HZ LYS 19 2HZ LYS 19 -2.883 -10.708 -5.460 142 2HZ LYS 19 3HZ LYS 19 -2.419 -12.157 -4.816 143 3HZ LYS 19 1HZ LYS 19 -3.987 -11.655 -4.677 144 H ASP 20 H ASP 20 -0.536 -6.159 -4.003 145 HA ASP 20 HA ASP 20 -0.005 -7.734 -6.529 146 1HB ASP 20 1HB ASP 20 -2.049 -5.490 -5.923 147 2HB ASP 20 2HB ASP 20 -1.915 -6.334 -7.457 148 H GLU 21 H GLU 21 1.247 -7.016 -8.172 149 HA GLU 21 HA GLU 21 2.734 -4.501 -8.126 150 1HB GLU 21 1HB GLU 21 3.505 -5.097 -10.362 151 2HB GLU 21 2HB GLU 21 3.693 -6.400 -9.197 152 1HG GLU 21 1HG GLU 21 1.769 -7.634 -10.236 153 2HG GLU 21 2HG GLU 21 1.501 -6.314 -11.373 154 H CYS 22 H CYS 22 2.122 -2.579 -8.635 155 HA CYS 22 HA CYS 22 -0.530 -2.110 -10.090 156 1HB CYS 22 1HB CYS 22 -0.651 -2.199 -7.555 157 2HB CYS 22 2HB CYS 22 0.328 -0.715 -7.497 158 HA PRO 23 HA PRO 23 1.995 1.120 -12.260 159 1HB PRO 23 1HB PRO 23 -0.831 2.110 -12.967 160 2HB PRO 23 2HB PRO 23 0.588 1.959 -14.024 161 1HG PRO 23 2HG PRO 23 -1.326 0.053 -14.132 162 2HG PRO 23 1HG PRO 23 0.381 -0.454 -14.116 163 1HD PRO 23 1HD PRO 23 -1.589 -0.423 -11.755 164 2HD PRO 23 2HD PRO 23 -0.419 -1.691 -12.251 165 HA PRO 24 HA PRO 24 2.019 4.615 -9.407 166 1HB PRO 24 1HB PRO 24 2.810 6.792 -11.028 167 2HB PRO 24 2HB PRO 24 3.842 5.498 -10.415 168 1HG PRO 24 2HG PRO 24 2.532 5.683 -13.163 169 2HG PRO 24 1HG PRO 24 4.226 5.286 -12.777 170 1HD PRO 24 2HD PRO 24 2.416 3.304 -13.309 171 2HD PRO 24 1HD PRO 24 3.638 3.060 -12.034 172 H GLY 25 H GLY 25 0.500 5.742 -8.459 173 1HA GLY 25 1HA GLY 25 -1.272 7.494 -8.351 174 2HA GLY 25 2HA GLY 25 -1.726 7.207 -9.999 175 H GLN 26 H GLN 26 -1.988 4.407 -10.009 176 HA GLN 26 HA GLN 26 -4.722 4.155 -9.021 177 1HB GLN 26 1HB GLN 26 -2.811 2.036 -10.213 178 2HB GLN 26 2HB GLN 26 -4.505 1.735 -9.888 179 1HG GLN 26 2HG GLN 26 -5.113 3.729 -11.405 180 2HG GLN 26 1HG GLN 26 -3.423 3.807 -11.881 181 1HE2 GLN 26 2HE2 GLN 26 -5.708 1.165 -13.833 182 2HE2 GLN 26 1HE2 GLN 26 -6.325 2.550 -12.797 183 H CYS 27 H CYS 27 -1.865 3.372 -7.182 184 HA CYS 27 HA CYS 27 -3.140 1.244 -5.540 185 1HB CYS 27 1HB CYS 27 -0.685 1.343 -5.793 186 2HB CYS 27 2HB CYS 27 -0.623 2.900 -4.925 187 NH1 ARG 28 NH1 ARG 28 -5.496 7.966 -5.853 188 NH2 ARG 28 NH2 ARG 28 -6.671 7.647 -7.772 189 H ARG 28 H ARG 28 -4.733 1.652 -4.242 190 HA ARG 28 HA ARG 28 -5.068 4.331 -2.798 191 1HB ARG 28 2HB ARG 28 -7.131 2.209 -3.653 192 2HB ARG 28 1HB ARG 28 -7.536 3.646 -2.739 193 1HG ARG 28 2HG ARG 28 -6.474 3.548 -5.615 194 2HG ARG 28 1HG ARG 28 -8.121 3.885 -5.108 195 1HD ARG 28 2HD ARG 28 -7.348 6.035 -3.982 196 2HD ARG 28 1HD ARG 28 -5.679 5.674 -4.464 197 HE ARG 28 HE ARG 28 -7.658 5.715 -6.724 198 1HH1 ARG 28 2HH1 ARG 28 -5.287 7.641 -4.903 199 2HH1 ARG 28 1HH1 ARG 28 -5.096 8.784 -6.326 200 1HH2 ARG 28 1HH2 ARG 28 -7.355 7.082 -8.286 201 2HH2 ARG 28 2HH2 ARG 28 -6.189 8.487 -8.110 202 H PHE 29 H PHE 29 -5.461 4.402 -0.688 203 HA PHE 29 HA PHE 29 -4.942 1.852 0.968 204 1HB PHE 29 1HB PHE 29 -3.952 4.743 1.326 205 2HB PHE 29 2HB PHE 29 -3.954 3.594 2.627 206 HD1 PHE 29 HD1 PHE 29 -2.690 3.835 -0.972 207 HD2 PHE 29 HD2 PHE 29 -2.007 2.307 2.998 208 HE1 PHE 29 HE1 PHE 29 -0.520 2.949 -1.674 209 HE2 PHE 29 HE2 PHE 29 0.175 1.442 2.271 210 HZ PHE 29 HZ PHE 29 0.914 1.753 -0.066 211 HA PRO 30 HA PRO 30 -9.032 3.502 2.600 212 1HB PRO 30 1HB PRO 30 -10.425 1.136 2.831 213 2HB PRO 30 2HB PRO 30 -10.202 1.989 1.302 214 1HG PRO 30 1HG PRO 30 -8.615 -0.405 2.341 215 2HG PRO 30 2HG PRO 30 -9.311 -0.196 0.748 216 1HD PRO 30 1HD PRO 30 -6.634 0.340 1.384 217 2HD PRO 30 2HD PRO 30 -7.480 1.201 0.061 218 NH1 ARG 31 NH1 ARG 31 -9.743 9.783 7.419 219 NH2 ARG 31 NH2 ARG 31 -7.809 10.237 6.313 220 H ARG 31 H ARG 31 -9.818 3.606 4.681 221 HA ARG 31 HA ARG 31 -7.947 2.911 6.801 222 1HB ARG 31 1HB ARG 31 -10.606 4.490 6.620 223 2HB ARG 31 2HB ARG 31 -9.643 4.401 8.048 224 1HG ARG 31 1HG ARG 31 -7.669 5.443 6.933 225 2HG ARG 31 2HG ARG 31 -8.579 5.570 5.426 226 1HD ARG 31 1HD ARG 31 -10.290 7.049 6.574 227 2HD ARG 31 2HD ARG 31 -9.369 6.936 8.086 228 HE ARG 31 HE ARG 31 -7.535 7.870 6.023 229 1HH1 ARG 31 1HH1 ARG 31 -10.396 9.070 7.761 230 2HH1 ARG 31 2HH1 ARG 31 -9.830 10.799 7.526 231 1HH2 ARG 31 2HH2 ARG 31 -6.989 9.875 5.814 232 2HH2 ARG 31 1HH2 ARG 31 -8.030 11.222 6.498 233 H GLY 32 H GLY 32 -9.364 2.699 9.023 234 1HA GLY 32 1HA GLY 32 -10.426 1.198 10.533 235 2HA GLY 32 2HA GLY 32 -11.435 0.681 9.198 236 H ASP 33 H ASP 33 -11.212 -1.421 8.650 237 HA ASP 33 HA ASP 33 -8.522 -2.847 8.884 238 1HB ASP 33 2HB ASP 33 -11.298 -3.922 9.740 239 2HB ASP 33 1HB ASP 33 -9.955 -4.954 9.339 240 H ALA 34 H ALA 34 -8.672 -1.734 6.710 241 HA ALA 34 HA ALA 34 -9.574 -3.833 4.678 242 1HB ALA 34 1HB ALA 34 -9.986 -0.786 4.364 243 2HB ALA 34 3HB ALA 34 -10.319 -2.028 3.128 244 3HB ALA 34 2HB ALA 34 -11.262 -2.004 4.631 245 H ASP 35 H ASP 35 -8.040 -4.381 3.431 246 HA ASP 35 HA ASP 35 -5.298 -3.322 3.729 247 1HB ASP 35 1HB ASP 35 -6.357 -5.610 1.954 248 2HB ASP 35 2HB ASP 35 -4.668 -5.159 2.032 249 HA PRO 36 HA PRO 36 -5.015 -0.548 0.132 250 1HB PRO 36 1HB PRO 36 -2.225 -1.715 -0.317 251 2HB PRO 36 2HB PRO 36 -2.734 -0.017 -0.265 252 1HG PRO 36 2HG PRO 36 -1.536 -1.140 1.906 253 2HG PRO 36 1HG PRO 36 -2.931 -0.059 2.137 254 1HD PRO 36 1HD PRO 36 -2.914 -3.112 2.263 255 2HD PRO 36 2HD PRO 36 -3.754 -1.912 3.290 256 OH TYR 37 OH TYR 37 -10.523 2.406 -3.193 257 H TYR 37 H TYR 37 -5.853 -0.720 -1.822 258 HA TYR 37 HA TYR 37 -5.567 -3.320 -3.428 259 1HB TYR 37 2HB TYR 37 -7.798 -3.032 -4.277 260 2HB TYR 37 1HB TYR 37 -7.808 -3.103 -2.546 261 HD1 TYR 37 HD1 TYR 37 -8.388 -0.875 -5.481 262 HD2 TYR 37 HD2 TYR 37 -8.509 -1.128 -1.197 263 HE1 TYR 37 HE1 TYR 37 -9.662 1.226 -5.392 264 HE2 TYR 37 HE2 TYR 37 -9.787 0.958 -1.100 265 HH TYR 37 HH TYR 37 -10.705 2.623 -2.276 266 H CYS 38 H CYS 38 -5.168 -3.258 -5.527 267 HA CYS 38 HA CYS 38 -4.326 -0.667 -6.866 268 1HB CYS 38 1HB CYS 38 -2.930 -2.791 -7.091 269 2HB CYS 38 2HB CYS 38 -4.241 -3.507 -8.062 270 H GLU 39 H GLU 39 -5.625 0.371 -8.250 271 HA GLU 39 HA GLU 39 -8.432 -0.507 -8.774 272 1HB GLU 39 2HB GLU 39 -6.874 1.930 -9.842 273 2HB GLU 39 1HB GLU 39 -8.574 1.620 -10.164 274 1HG GLU 39 1HG GLU 39 -9.137 1.749 -7.737 275 2HG GLU 39 2HG GLU 39 -7.448 2.004 -7.319 Start of MODEL 23 Raw file had 275 H/Q atoms Start of MODEL 23 1 1H ALA 1 1H ALA 1 15.329 -9.498 -13.108 2 2H ALA 1 3H ALA 1 15.102 -10.548 -11.851 3 3H ALA 1 2H ALA 1 14.680 -10.992 -13.386 4 HA ALA 1 HA ALA 1 12.942 -9.344 -13.496 5 1HB ALA 1 2HB ALA 1 12.324 -11.604 -12.728 6 2HB ALA 1 1HB ALA 1 12.724 -11.191 -11.039 7 3HB ALA 1 3HB ALA 1 11.368 -10.385 -11.863 8 HA PRO 2 HA PRO 2 14.208 -5.880 -10.639 9 1HB PRO 2 1HB PRO 2 11.707 -4.611 -11.891 10 2HB PRO 2 2HB PRO 2 13.297 -3.882 -11.579 11 1HG PRO 2 2HG PRO 2 12.672 -4.713 -14.089 12 2HG PRO 2 1HG PRO 2 14.297 -5.050 -13.446 13 1HD PRO 2 1HD PRO 2 11.923 -6.986 -13.652 14 2HD PRO 2 2HD PRO 2 13.656 -7.261 -14.002 15 NH1 ARG 3 NH1 ARG 3 10.297 -3.816 -1.846 16 NH2 ARG 3 NH2 ARG 3 9.539 -5.743 -0.909 17 H ARG 3 H ARG 3 13.704 -5.485 -8.563 18 HA ARG 3 HA ARG 3 11.169 -6.557 -7.366 19 1HB ARG 3 2HB ARG 3 13.484 -7.004 -6.412 20 2HB ARG 3 1HB ARG 3 13.600 -5.334 -5.904 21 1HG ARG 3 2HG ARG 3 11.304 -7.229 -5.063 22 2HG ARG 3 1HG ARG 3 12.846 -7.190 -4.224 23 1HD ARG 3 2HD ARG 3 12.537 -4.832 -3.528 24 2HD ARG 3 1HD ARG 3 11.050 -4.696 -4.472 25 HE ARG 3 HE ARG 3 10.736 -6.930 -2.617 26 1HH1 ARG 3 1HH1 ARG 3 10.853 -3.375 -2.586 27 2HH1 ARG 3 2HH1 ARG 3 9.775 -3.341 -1.102 28 1HH2 ARG 3 2HH2 ARG 3 9.515 -6.769 -0.931 29 2HH2 ARG 3 1HH2 ARG 3 9.071 -5.132 -0.231 30 H LEU 4 H LEU 4 9.524 -5.264 -7.484 31 HA LEU 4 HA LEU 4 9.504 -2.343 -7.705 32 1HB LEU 4 1HB LEU 4 7.223 -4.265 -7.003 33 2HB LEU 4 2HB LEU 4 7.047 -2.563 -7.374 34 HG LEU 4 HG LEU 4 8.087 -4.674 -9.347 35 1HD1 LEU 4 3HD1 LEU 4 5.668 -4.915 -8.803 36 2HD1 LEU 4 1HD1 LEU 4 5.377 -3.197 -9.157 37 3HD1 LEU 4 2HD1 LEU 4 5.863 -4.310 -10.463 38 1HD2 LEU 4 3HD2 LEU 4 7.486 -1.681 -9.844 39 2HD2 LEU 4 2HD2 LEU 4 9.085 -2.457 -9.936 40 3HD2 LEU 4 1HD2 LEU 4 7.829 -2.884 -11.108 41 HA PRO 5 HA PRO 5 9.775 -1.274 -3.152 42 1HB PRO 5 1HB PRO 5 8.407 1.221 -4.331 43 2HB PRO 5 2HB PRO 5 9.706 1.139 -3.115 44 1HG PRO 5 2HG PRO 5 10.350 1.730 -5.666 45 2HG PRO 5 1HG PRO 5 11.355 0.540 -4.804 46 1HD PRO 5 1HD PRO 5 9.116 -0.013 -6.836 47 2HD PRO 5 2HD PRO 5 10.735 -0.767 -6.703 48 H GLN 6 H GLN 6 8.196 -0.462 -1.474 49 HA GLN 6 HA GLN 6 5.426 -1.591 -1.890 50 1HB GLN 6 1HB GLN 6 6.785 -2.141 0.162 51 2HB GLN 6 2HB GLN 6 6.680 -0.467 0.679 52 1HG GLN 6 2HG GLN 6 5.045 -1.736 1.900 53 2HG GLN 6 1HG GLN 6 4.154 -0.702 0.799 54 1HE2 GLN 6 2HE2 GLN 6 2.338 -3.641 -0.190 55 2HE2 GLN 6 1HE2 GLN 6 2.360 -1.861 0.253 56 H CYS 7 H CYS 7 3.719 -0.424 -2.010 57 HA CYS 7 HA CYS 7 3.806 2.345 -3.001 58 1HB CYS 7 1HB CYS 7 1.379 0.630 -2.190 59 2HB CYS 7 2HB CYS 7 1.246 2.225 -2.957 60 H GLN 8 H GLN 8 2.930 4.218 -2.192 61 HA GLN 8 HA GLN 8 2.649 4.469 0.862 62 1HB GLN 8 1HB GLN 8 3.746 6.532 -1.151 63 2HB GLN 8 2HB GLN 8 3.412 6.856 0.549 64 1HG GLN 8 1HG GLN 8 5.085 5.105 1.256 65 2HG GLN 8 2HG GLN 8 5.437 4.748 -0.427 66 1HE2 GLN 8 2HE2 GLN 8 7.187 8.055 1.222 67 2HE2 GLN 8 1HE2 GLN 8 5.975 7.034 2.151 68 H GLY 9 H GLY 9 1.513 6.128 -2.150 69 1HA GLY 9 1HA GLY 9 -1.287 5.996 -1.736 70 2HA GLY 9 2HA GLY 9 -0.825 7.362 -0.716 71 H ASP 10 H ASP 10 -1.177 6.231 -3.986 72 HA ASP 10 HA ASP 10 -0.956 7.121 -6.094 73 1HB ASP 10 1HB ASP 10 -1.257 9.877 -4.758 74 2HB ASP 10 2HB ASP 10 -1.130 9.594 -6.483 75 H ASP 11 H ASP 11 0.987 6.297 -6.505 76 HA ASP 11 HA ASP 11 3.482 7.500 -5.360 77 1HB ASP 11 1HB ASP 11 2.888 4.885 -6.917 78 2HB ASP 11 2HB ASP 11 4.493 5.345 -6.412 79 H GLN 12 H GLN 12 5.428 7.633 -6.564 80 HA GLN 12 HA GLN 12 5.224 9.032 -9.232 81 1HB GLN 12 1HB GLN 12 7.687 8.361 -7.501 82 2HB GLN 12 2HB GLN 12 7.755 9.169 -9.064 83 1HG GLN 12 1HG GLN 12 6.333 11.055 -8.206 84 2HG GLN 12 2HG GLN 12 6.235 10.294 -6.627 85 1HE2 GLN 12 2HE2 GLN 12 9.530 11.444 -5.677 86 2HE2 GLN 12 1HE2 GLN 12 8.083 10.392 -5.257 87 H GLU 13 H GLU 13 6.764 5.967 -8.042 88 HA GLU 13 HA GLU 13 6.814 4.951 -10.929 89 1HB GLU 13 2HB GLU 13 8.604 3.471 -10.296 90 2HB GLU 13 1HB GLU 13 9.052 5.115 -9.959 91 1HG GLU 13 1HG GLU 13 8.652 4.709 -7.473 92 2HG GLU 13 2HG GLU 13 8.114 3.069 -7.821 93 H LYS 14 H LYS 14 6.858 2.526 -10.916 94 HA LYS 14 HA LYS 14 4.198 1.493 -10.044 95 1HB LYS 14 1HB LYS 14 5.353 0.920 -12.265 96 2HB LYS 14 2HB LYS 14 6.512 -0.065 -11.369 97 1HG LYS 14 2HG LYS 14 4.567 -1.498 -10.530 98 2HG LYS 14 1HG LYS 14 3.458 -0.469 -11.426 99 1HD LYS 14 2HD LYS 14 4.668 -1.100 -13.590 100 2HD LYS 14 1HD LYS 14 5.673 -2.216 -12.654 101 1HE LYS 14 2HE LYS 14 3.553 -3.446 -11.907 102 2HE LYS 14 1HE LYS 14 2.580 -2.341 -12.882 103 1HZ LYS 14 2HZ LYS 14 4.689 -4.160 -13.945 104 2HZ LYS 14 3HZ LYS 14 3.057 -4.387 -14.073 105 3HZ LYS 14 1HZ LYS 14 3.779 -3.127 -14.860 106 H CYS 15 H CYS 15 3.778 0.117 -8.377 107 HA CYS 15 HA CYS 15 5.956 -0.846 -6.505 108 1HB CYS 15 1HB CYS 15 5.079 0.539 -4.590 109 2HB CYS 15 2HB CYS 15 5.647 1.575 -5.914 110 H LEU 16 H LEU 16 5.033 -1.865 -4.586 111 HA LEU 16 HA LEU 16 2.953 -3.898 -5.293 112 1HB LEU 16 2HB LEU 16 4.546 -3.414 -2.699 113 2HB LEU 16 1HB LEU 16 3.459 -4.756 -2.902 114 HG LEU 16 HG LEU 16 5.890 -4.338 -4.742 115 1HD1 LEU 16 2HD2 LEU 16 6.672 -4.504 -2.382 116 2HD1 LEU 16 1HD2 LEU 16 5.732 -5.995 -2.140 117 3HD1 LEU 16 3HD2 LEU 16 7.103 -5.969 -3.283 118 1HD2 LEU 16 2HD1 LEU 16 4.130 -5.889 -5.661 119 2HD2 LEU 16 1HD1 LEU 16 5.600 -6.785 -5.225 120 3HD2 LEU 16 3HD1 LEU 16 4.170 -6.848 -4.162 121 H CYS 17 H CYS 17 0.870 -3.563 -4.967 122 HA CYS 17 HA CYS 17 -0.172 -1.640 -2.815 123 1HB CYS 17 1HB CYS 17 -0.798 -1.426 -5.384 124 2HB CYS 17 2HB CYS 17 -1.912 -2.776 -5.065 125 H ASN 18 H ASN 18 -0.251 -2.861 -1.039 126 HA ASN 18 HA ASN 18 -0.734 -4.508 0.541 127 1HB ASN 18 1HB ASN 18 -3.033 -4.850 -0.189 128 2HB ASN 18 2HB ASN 18 -2.546 -5.835 -1.540 129 1HD2 ASN 18 1HD2 ASN 18 -2.190 -7.692 2.099 130 2HD2 ASN 18 2HD2 ASN 18 -1.775 -5.913 1.821 131 H LYS 19 H LYS 19 -0.697 -6.792 -2.015 132 HA LYS 19 HA LYS 19 2.303 -6.861 -2.258 133 1HB LYS 19 2HB LYS 19 2.589 -9.284 -1.841 134 2HB LYS 19 1HB LYS 19 2.096 -8.407 -0.412 135 1HG LYS 19 1HG LYS 19 -0.294 -9.228 -0.735 136 2HG LYS 19 2HG LYS 19 0.227 -10.166 -2.133 137 1HD LYS 19 1HD LYS 19 1.832 -11.469 -0.672 138 2HD LYS 19 2HD LYS 19 1.319 -10.526 0.733 139 1HE LYS 19 2HE LYS 19 -1.057 -11.386 0.449 140 2HE LYS 19 1HE LYS 19 -0.549 -12.328 -0.961 141 1HZ LYS 19 3HZ LYS 19 0.515 -12.679 1.802 142 2HZ LYS 19 2HZ LYS 19 -0.564 -13.674 1.044 143 3HZ LYS 19 1HZ LYS 19 0.985 -13.558 0.484 144 H ASP 20 H ASP 20 0.527 -5.927 -4.040 145 HA ASP 20 HA ASP 20 0.577 -7.914 -6.376 146 1HB ASP 20 2HB ASP 20 -1.701 -5.988 -5.545 147 2HB ASP 20 1HB ASP 20 -1.663 -6.925 -7.027 148 H GLU 21 H GLU 21 1.666 -7.102 -8.047 149 HA GLU 21 HA GLU 21 2.829 -4.494 -8.164 150 1HB GLU 21 1HB GLU 21 3.606 -5.093 -10.386 151 2HB GLU 21 2HB GLU 21 3.779 -6.430 -9.269 152 1HG GLU 21 1HG GLU 21 1.743 -7.551 -10.327 153 2HG GLU 21 2HG GLU 21 1.617 -6.215 -11.468 154 H CYS 22 H CYS 22 2.168 -2.588 -8.750 155 HA CYS 22 HA CYS 22 -0.485 -2.194 -10.222 156 1HB CYS 22 1HB CYS 22 -0.809 -2.397 -7.726 157 2HB CYS 22 2HB CYS 22 0.168 -0.925 -7.506 158 HA PRO 23 HA PRO 23 2.075 1.162 -12.132 159 1HB PRO 23 1HB PRO 23 -0.727 2.129 -12.943 160 2HB PRO 23 2HB PRO 23 0.746 2.053 -13.930 161 1HG PRO 23 2HG PRO 23 -1.088 0.100 -14.220 162 2HG PRO 23 1HG PRO 23 0.628 -0.361 -14.106 163 1HD PRO 23 1HD PRO 23 -1.493 -0.465 -11.880 164 2HD PRO 23 2HD PRO 23 -0.251 -1.678 -12.339 165 HA PRO 24 HA PRO 24 2.000 4.610 -9.240 166 1HB PRO 24 1HB PRO 24 2.783 6.823 -10.822 167 2HB PRO 24 2HB PRO 24 3.830 5.551 -10.191 168 1HG PRO 24 2HG PRO 24 2.593 5.761 -12.969 169 2HG PRO 24 1HG PRO 24 4.274 5.353 -12.542 170 1HD PRO 24 2HD PRO 24 2.454 3.403 -13.172 171 2HD PRO 24 1HD PRO 24 3.668 3.108 -11.900 172 H GLY 25 H GLY 25 0.443 5.754 -8.307 173 1HA GLY 25 1HA GLY 25 -1.374 7.476 -8.241 174 2HA GLY 25 2HA GLY 25 -1.736 7.211 -9.910 175 H GLN 26 H GLN 26 -2.054 4.494 -10.095 176 HA GLN 26 HA GLN 26 -4.798 4.113 -9.244 177 1HB GLN 26 1HB GLN 26 -2.763 2.022 -10.265 178 2HB GLN 26 2HB GLN 26 -4.486 1.738 -10.121 179 1HG GLN 26 2HG GLN 26 -4.901 3.744 -11.690 180 2HG GLN 26 1HG GLN 26 -3.171 3.779 -11.997 181 1HE2 GLN 26 2HE2 GLN 26 -5.297 1.217 -14.192 182 2HE2 GLN 26 1HE2 GLN 26 -5.958 2.648 -13.249 183 H CYS 27 H CYS 27 -1.970 3.228 -7.306 184 HA CYS 27 HA CYS 27 -3.331 1.133 -5.726 185 1HB CYS 27 1HB CYS 27 -0.855 1.260 -5.874 186 2HB CYS 27 2HB CYS 27 -0.854 2.791 -4.963 187 NH1 ARG 28 NH1 ARG 28 -6.234 7.269 -6.928 188 NH2 ARG 28 NH2 ARG 28 -7.298 6.434 -8.753 189 H ARG 28 H ARG 28 -5.046 1.566 -4.572 190 HA ARG 28 HA ARG 28 -5.480 4.212 -3.140 191 1HB ARG 28 1HB ARG 28 -7.441 1.888 -3.648 192 2HB ARG 28 2HB ARG 28 -7.849 3.465 -2.995 193 1HG ARG 28 2HG ARG 28 -6.970 2.820 -5.841 194 2HG ARG 28 1HG ARG 28 -8.568 3.295 -5.295 195 1HD ARG 28 2HD ARG 28 -7.726 5.608 -4.717 196 2HD ARG 28 1HD ARG 28 -6.079 5.129 -5.187 197 HE ARG 28 HE ARG 28 -8.064 4.624 -7.343 198 1HH1 ARG 28 2HH1 ARG 28 -6.009 7.160 -5.933 199 2HH1 ARG 28 1HH1 ARG 28 -5.936 8.033 -7.546 200 1HH2 ARG 28 1HH2 ARG 28 -7.883 5.692 -9.153 201 2HH2 ARG 28 2HH2 ARG 28 -6.926 7.255 -9.243 202 H PHE 29 H PHE 29 -6.169 4.287 -0.999 203 HA PHE 29 HA PHE 29 -5.211 1.958 0.786 204 1HB PHE 29 2HB PHE 29 -4.496 4.944 0.921 205 2HB PHE 29 1HB PHE 29 -4.383 3.905 2.311 206 HD1 PHE 29 HD1 PHE 29 -3.092 4.222 -1.239 207 HD2 PHE 29 HD2 PHE 29 -2.509 2.427 2.632 208 HE1 PHE 29 HE1 PHE 29 -0.955 3.275 -1.988 209 HE2 PHE 29 HE2 PHE 29 -0.353 1.524 1.872 210 HZ PHE 29 HZ PHE 29 0.406 1.918 -0.439 211 HA PRO 30 HA PRO 30 -9.475 3.152 2.355 212 1HB PRO 30 1HB PRO 30 -10.466 0.612 2.810 213 2HB PRO 30 2HB PRO 30 -10.431 1.369 1.216 214 1HG PRO 30 1HG PRO 30 -8.377 -0.589 2.379 215 2HG PRO 30 2HG PRO 30 -9.208 -0.717 0.821 216 1HD PRO 30 1HD PRO 30 -6.681 0.357 1.056 217 2HD PRO 30 2HD PRO 30 -7.817 1.039 -0.135 218 NH1 ARG 31 NH1 ARG 31 -13.072 8.392 7.336 219 NH2 ARG 31 NH2 ARG 31 -12.283 8.740 5.232 220 H ARG 31 H ARG 31 -10.190 3.289 4.409 221 HA ARG 31 HA ARG 31 -8.135 3.166 6.487 222 1HB ARG 31 2HB ARG 31 -9.603 4.579 7.777 223 2HB ARG 31 1HB ARG 31 -9.591 5.117 6.120 224 1HG ARG 31 1HG ARG 31 -11.882 3.954 5.779 225 2HG ARG 31 2HG ARG 31 -11.845 3.495 7.472 226 1HD ARG 31 2HD ARG 31 -13.233 5.431 7.364 227 2HD ARG 31 1HD ARG 31 -11.734 5.962 8.133 228 HE ARG 31 HE ARG 31 -11.572 6.448 5.226 229 1HH1 ARG 31 2HH1 ARG 31 -13.200 7.735 8.114 230 2HH1 ARG 31 1HH1 ARG 31 -13.364 9.375 7.308 231 1HH2 ARG 31 2HH2 ARG 31 -11.813 8.353 4.407 232 2HH2 ARG 31 1HH2 ARG 31 -12.630 9.698 5.349 233 H GLY 32 H GLY 32 -8.912 2.773 8.837 234 1HA GLY 32 1HA GLY 32 -9.702 1.362 10.574 235 2HA GLY 32 2HA GLY 32 -10.816 0.634 9.439 236 H ASP 33 H ASP 33 -10.401 -1.400 8.869 237 HA ASP 33 HA ASP 33 -7.566 -2.516 8.864 238 1HB ASP 33 2HB ASP 33 -8.724 -3.306 10.995 239 2HB ASP 33 1HB ASP 33 -9.946 -4.108 10.023 240 H ALA 34 H ALA 34 -8.113 -1.599 6.704 241 HA ALA 34 HA ALA 34 -9.077 -3.870 4.898 242 1HB ALA 34 3HB ALA 34 -9.690 -0.866 4.510 243 2HB ALA 34 2HB ALA 34 -10.087 -2.174 3.365 244 3HB ALA 34 1HB ALA 34 -10.859 -2.133 4.962 245 H ASP 35 H ASP 35 -7.719 -4.350 3.416 246 HA ASP 35 HA ASP 35 -4.962 -3.226 3.484 247 1HB ASP 35 1HB ASP 35 -6.011 -5.585 1.824 248 2HB ASP 35 2HB ASP 35 -4.345 -5.102 1.952 249 HA PRO 36 HA PRO 36 -5.081 -0.596 -0.122 250 1HB PRO 36 2HB PRO 36 -2.321 -1.485 -0.989 251 2HB PRO 36 1HB PRO 36 -2.905 0.126 -0.565 252 1HG PRO 36 2HG PRO 36 -1.328 -1.331 1.160 253 2HG PRO 36 1HG PRO 36 -2.618 -0.266 1.763 254 1HD PRO 36 1HD PRO 36 -2.719 -3.313 1.510 255 2HD PRO 36 2HD PRO 36 -3.297 -2.261 2.789 256 OH TYR 37 OH TYR 37 -10.916 2.273 -3.549 257 H TYR 37 H TYR 37 -6.165 -0.833 -1.968 258 HA TYR 37 HA TYR 37 -5.860 -3.386 -3.634 259 1HB TYR 37 2HB TYR 37 -8.088 -3.133 -4.430 260 2HB TYR 37 1HB TYR 37 -8.083 -3.144 -2.699 261 HD1 TYR 37 HD1 TYR 37 -8.717 -1.047 -5.709 262 HD2 TYR 37 HD2 TYR 37 -8.786 -1.110 -1.413 263 HE1 TYR 37 HE1 TYR 37 -10.034 1.024 -5.696 264 HE2 TYR 37 HE2 TYR 37 -10.117 0.953 -1.403 265 HH TYR 37 HH TYR 37 -11.062 2.553 -4.456 266 H CYS 38 H CYS 38 -5.403 -3.311 -5.737 267 HA CYS 38 HA CYS 38 -4.443 -0.737 -6.987 268 1HB CYS 38 1HB CYS 38 -3.155 -2.898 -7.238 269 2HB CYS 38 2HB CYS 38 -4.472 -3.544 -8.248 270 H GLU 39 H GLU 39 -5.888 0.531 -7.908 271 HA GLU 39 HA GLU 39 -8.607 -0.437 -8.784 272 1HB GLU 39 1HB GLU 39 -8.300 1.599 -7.350 273 2HB GLU 39 2HB GLU 39 -7.431 2.414 -8.646 274 1HG GLU 39 2HG GLU 39 -9.508 2.257 -10.105 275 2HG GLU 39 1HG GLU 39 -10.361 1.439 -8.795 Start of MODEL 24 Raw file had 275 H/Q atoms Start of MODEL 24 1 1H ALA 1 3H ALA 1 9.786 -10.946 -14.269 2 2H ALA 1 2H ALA 1 11.163 -11.493 -13.538 3 3H ALA 1 1H ALA 1 9.865 -12.500 -13.711 4 HA ALA 1 HA ALA 1 8.520 -11.186 -12.223 5 1HB ALA 1 2HB ALA 1 9.795 -13.079 -11.261 6 2HB ALA 1 3HB ALA 1 11.228 -12.049 -11.012 7 3HB ALA 1 1HB ALA 1 9.732 -11.740 -10.098 8 HA PRO 2 HA PRO 2 10.423 -6.930 -12.389 9 1HB PRO 2 1HB PRO 2 8.200 -5.398 -11.791 10 2HB PRO 2 2HB PRO 2 8.450 -6.198 -13.345 11 1HG PRO 2 1HG PRO 2 6.751 -7.180 -10.999 12 2HG PRO 2 2HG PRO 2 6.302 -7.103 -12.719 13 1HD PRO 2 1HD PRO 2 7.215 -9.435 -11.517 14 2HD PRO 2 2HD PRO 2 7.557 -9.082 -13.238 15 NH1 ARG 3 NH1 ARG 3 16.077 -9.441 -7.152 16 NH2 ARG 3 NH2 ARG 3 15.658 -11.356 -8.301 17 H ARG 3 H ARG 3 11.640 -5.995 -10.871 18 HA ARG 3 HA ARG 3 11.217 -6.581 -7.954 19 1HB ARG 3 1HB ARG 3 13.553 -5.230 -9.432 20 2HB ARG 3 2HB ARG 3 13.519 -5.603 -7.729 21 1HG ARG 3 2HG ARG 3 13.443 -7.673 -10.006 22 2HG ARG 3 1HG ARG 3 14.850 -7.222 -9.058 23 1HD ARG 3 1HD ARG 3 13.714 -8.116 -6.943 24 2HD ARG 3 2HD ARG 3 12.328 -8.588 -7.914 25 HE ARG 3 HE ARG 3 13.533 -10.423 -8.896 26 1HH1 ARG 3 1HH1 ARG 3 15.743 -8.515 -6.863 27 2HH1 ARG 3 2HH1 ARG 3 16.979 -9.869 -6.917 28 1HH2 ARG 3 1HH2 ARG 3 15.009 -11.893 -8.887 29 2HH2 ARG 3 2HH2 ARG 3 16.589 -11.651 -7.987 30 H LEU 4 H LEU 4 9.539 -5.303 -7.368 31 HA LEU 4 HA LEU 4 9.510 -2.347 -7.961 32 1HB LEU 4 1HB LEU 4 7.308 -4.258 -7.033 33 2HB LEU 4 2HB LEU 4 7.112 -2.568 -7.446 34 HG LEU 4 HG LEU 4 7.991 -4.748 -9.419 35 1HD1 LEU 4 3HD1 LEU 4 5.632 -4.978 -8.644 36 2HD1 LEU 4 2HD1 LEU 4 5.287 -3.296 -9.124 37 3HD1 LEU 4 1HD1 LEU 4 5.720 -4.516 -10.356 38 1HD2 LEU 4 1HD2 LEU 4 7.318 -1.789 -10.000 39 2HD2 LEU 4 3HD2 LEU 4 8.917 -2.552 -10.171 40 3HD2 LEU 4 2HD2 LEU 4 7.584 -3.047 -11.226 41 HA PRO 5 HA PRO 5 9.976 -1.265 -3.418 42 1HB PRO 5 1HB PRO 5 8.508 1.202 -4.528 43 2HB PRO 5 2HB PRO 5 9.878 1.140 -3.395 44 1HG PRO 5 2HG PRO 5 10.332 1.761 -5.992 45 2HG PRO 5 1HG PRO 5 11.437 0.620 -5.183 46 1HD PRO 5 1HD PRO 5 9.110 -0.039 -7.077 47 2HD PRO 5 2HD PRO 5 10.765 -0.721 -7.040 48 H GLN 6 H GLN 6 8.395 -0.403 -1.727 49 HA GLN 6 HA GLN 6 5.651 -1.631 -2.034 50 1HB GLN 6 1HB GLN 6 7.089 -2.136 -0.031 51 2HB GLN 6 2HB GLN 6 7.007 -0.453 0.462 52 1HG GLN 6 2HG GLN 6 5.454 -1.726 1.787 53 2HG GLN 6 1HG GLN 6 4.508 -0.676 0.748 54 1HE2 GLN 6 2HE2 GLN 6 2.606 -3.573 -0.184 55 2HE2 GLN 6 1HE2 GLN 6 2.690 -1.785 0.218 56 H CYS 7 H CYS 7 3.885 -0.504 -2.015 57 HA CYS 7 HA CYS 7 3.889 2.220 -3.113 58 1HB CYS 7 1HB CYS 7 1.530 0.485 -2.165 59 2HB CYS 7 2HB CYS 7 1.329 2.054 -2.963 60 H GLN 8 H GLN 8 2.781 4.061 -2.390 61 HA GLN 8 HA GLN 8 2.718 4.503 0.639 62 1HB GLN 8 1HB GLN 8 3.382 6.792 0.336 63 2HB GLN 8 2HB GLN 8 4.517 5.746 -0.497 64 1HG GLN 8 2HG GLN 8 3.213 6.335 -2.709 65 2HG GLN 8 1HG GLN 8 2.369 7.549 -1.778 66 1HE2 GLN 8 2HE2 GLN 8 6.064 8.474 -3.130 67 2HE2 GLN 8 1HE2 GLN 8 5.189 6.919 -3.562 68 H GLY 9 H GLY 9 0.928 5.315 -2.346 69 1HA GLY 9 1HA GLY 9 -1.713 5.359 -1.880 70 2HA GLY 9 2HA GLY 9 -1.324 6.574 -0.661 71 H ASP 10 H ASP 10 -1.521 5.893 -4.038 72 HA ASP 10 HA ASP 10 -1.410 7.110 -6.000 73 1HB ASP 10 1HB ASP 10 -2.905 8.802 -4.833 74 2HB ASP 10 2HB ASP 10 -1.474 9.746 -4.424 75 H ASP 11 H ASP 11 0.512 6.290 -6.532 76 HA ASP 11 HA ASP 11 3.049 7.251 -5.271 77 1HB ASP 11 1HB ASP 11 2.273 4.845 -7.060 78 2HB ASP 11 2HB ASP 11 3.940 5.199 -6.687 79 H GLN 12 H GLN 12 4.927 7.646 -6.318 80 HA GLN 12 HA GLN 12 4.899 9.042 -9.001 81 1HB GLN 12 1HB GLN 12 7.220 8.476 -7.046 82 2HB GLN 12 2HB GLN 12 7.393 9.298 -8.594 83 1HG GLN 12 1HG GLN 12 5.843 11.125 -7.866 84 2HG GLN 12 2HG GLN 12 5.603 10.347 -6.311 85 1HE2 GLN 12 2HE2 GLN 12 8.746 11.568 -5.005 86 2HE2 GLN 12 1HE2 GLN 12 7.296 10.469 -4.754 87 H GLU 13 H GLU 13 6.238 5.981 -7.636 88 HA GLU 13 HA GLU 13 6.919 5.059 -10.494 89 1HB GLU 13 1HB GLU 13 8.217 4.126 -7.853 90 2HB GLU 13 2HB GLU 13 8.626 3.558 -9.456 91 1HG GLU 13 1HG GLU 13 9.108 6.422 -8.442 92 2HG GLU 13 2HG GLU 13 10.304 5.150 -8.581 93 H LYS 14 H LYS 14 6.964 2.678 -10.684 94 HA LYS 14 HA LYS 14 4.283 1.518 -10.046 95 1HB LYS 14 1HB LYS 14 5.464 1.226 -12.267 96 2HB LYS 14 2HB LYS 14 6.684 0.218 -11.484 97 1HG LYS 14 2HG LYS 14 4.962 -1.492 -10.911 98 2HG LYS 14 1HG LYS 14 3.672 -0.432 -11.462 99 1HD LYS 14 1HD LYS 14 4.638 -0.462 -13.803 100 2HD LYS 14 2HD LYS 14 5.876 -1.596 -13.285 101 1HE LYS 14 1HE LYS 14 2.823 -2.144 -13.112 102 2HE LYS 14 2HE LYS 14 3.827 -2.587 -14.491 103 1HZ LYS 14 1HZ LYS 14 5.155 -4.009 -13.033 104 2HZ LYS 14 3HZ LYS 14 4.226 -3.610 -11.727 105 3HZ LYS 14 2HZ LYS 14 3.562 -4.445 -12.989 106 H CYS 15 H CYS 15 3.844 0.079 -8.434 107 HA CYS 15 HA CYS 15 6.036 -0.898 -6.573 108 1HB CYS 15 1HB CYS 15 5.148 0.455 -4.670 109 2HB CYS 15 2HB CYS 15 5.653 1.518 -5.997 110 H LEU 16 H LEU 16 5.118 -1.894 -4.639 111 HA LEU 16 HA LEU 16 3.073 -3.990 -5.326 112 1HB LEU 16 1HB LEU 16 4.715 -3.457 -2.768 113 2HB LEU 16 2HB LEU 16 3.633 -4.811 -2.927 114 HG LEU 16 HG LEU 16 6.040 -4.393 -4.801 115 1HD1 LEU 16 1HD2 LEU 16 6.828 -4.565 -2.443 116 2HD1 LEU 16 2HD2 LEU 16 5.887 -6.056 -2.201 117 3HD1 LEU 16 3HD2 LEU 16 7.255 -6.031 -3.347 118 1HD2 LEU 16 2HD1 LEU 16 4.313 -6.899 -4.225 119 2HD2 LEU 16 3HD1 LEU 16 4.285 -5.940 -5.724 120 3HD2 LEU 16 1HD1 LEU 16 5.748 -6.844 -5.283 121 H CYS 17 H CYS 17 0.983 -3.550 -5.047 122 HA CYS 17 HA CYS 17 -0.003 -1.579 -2.929 123 1HB CYS 17 1HB CYS 17 -0.709 -1.468 -5.462 124 2HB CYS 17 2HB CYS 17 -1.799 -2.821 -5.076 125 H ASN 18 H ASN 18 0.070 -2.731 -1.118 126 HA ASN 18 HA ASN 18 -0.382 -4.269 0.581 127 1HB ASN 18 1HB ASN 18 -2.728 -4.650 -0.280 128 2HB ASN 18 2HB ASN 18 -2.141 -5.930 -1.303 129 1HD2 ASN 18 1HD2 ASN 18 -3.283 -7.899 1.450 130 2HD2 ASN 18 2HD2 ASN 18 -3.939 -6.766 0.151 131 H LYS 19 H LYS 19 -0.505 -6.675 -1.924 132 HA LYS 19 HA LYS 19 2.492 -6.864 -2.231 133 1HB LYS 19 1HB LYS 19 2.653 -9.278 -1.751 134 2HB LYS 19 2HB LYS 19 2.173 -8.356 -0.349 135 1HG LYS 19 1HG LYS 19 -0.289 -9.108 -0.781 136 2HG LYS 19 2HG LYS 19 0.321 -10.111 -2.084 137 1HD LYS 19 1HD LYS 19 0.064 -11.567 -0.238 138 2HD LYS 19 2HD LYS 19 1.803 -11.352 -0.409 139 1HE LYS 19 2HE LYS 19 1.768 -9.668 1.516 140 2HE LYS 19 1HE LYS 19 0.014 -9.853 1.643 141 1HZ LYS 19 3HZ LYS 19 0.364 -12.214 2.165 142 2HZ LYS 19 1HZ LYS 19 2.003 -12.037 2.047 143 3HZ LYS 19 2HZ LYS 19 1.170 -11.249 3.237 144 H ASP 20 H ASP 20 0.628 -5.881 -4.022 145 HA ASP 20 HA ASP 20 0.632 -7.925 -6.309 146 1HB ASP 20 2HB ASP 20 -1.641 -6.013 -5.437 147 2HB ASP 20 1HB ASP 20 -1.634 -6.949 -6.921 148 H GLU 21 H GLU 21 1.704 -7.144 -8.001 149 HA GLU 21 HA GLU 21 2.842 -4.540 -8.210 150 1HB GLU 21 1HB GLU 21 3.524 -5.174 -10.470 151 2HB GLU 21 2HB GLU 21 3.792 -6.460 -9.309 152 1HG GLU 21 1HG GLU 21 1.765 -7.696 -10.227 153 2HG GLU 21 2HG GLU 21 1.516 -6.404 -11.399 154 H CYS 22 H CYS 22 2.205 -2.653 -8.853 155 HA CYS 22 HA CYS 22 -0.456 -2.243 -10.302 156 1HB CYS 22 1HB CYS 22 -0.784 -2.410 -7.803 157 2HB CYS 22 2HB CYS 22 0.233 -0.962 -7.598 158 HA PRO 23 HA PRO 23 2.148 1.085 -12.225 159 1HB PRO 23 1HB PRO 23 -0.633 2.103 -13.042 160 2HB PRO 23 2HB PRO 23 0.836 1.973 -14.030 161 1HG PRO 23 2HG PRO 23 -1.070 0.079 -14.289 162 2HG PRO 23 1HG PRO 23 0.633 -0.434 -14.194 163 1HD PRO 23 1HD PRO 23 -1.461 -0.456 -11.941 164 2HD PRO 23 2HD PRO 23 -0.273 -1.716 -12.413 165 HA PRO 24 HA PRO 24 2.028 4.545 -9.328 166 1HB PRO 24 2HB PRO 24 2.916 6.740 -10.854 167 2HB PRO 24 1HB PRO 24 3.915 5.423 -10.241 168 1HG PRO 24 2HG PRO 24 2.711 5.697 -13.031 169 2HG PRO 24 1HG PRO 24 4.386 5.271 -12.593 170 1HD PRO 24 2HD PRO 24 2.560 3.334 -13.253 171 2HD PRO 24 1HD PRO 24 3.756 3.027 -11.966 172 H GLY 25 H GLY 25 0.521 5.781 -8.456 173 1HA GLY 25 1HA GLY 25 -1.241 7.560 -8.491 174 2HA GLY 25 2HA GLY 25 -1.659 7.165 -10.138 175 H GLN 26 H GLN 26 -1.992 4.427 -10.056 176 HA GLN 26 HA GLN 26 -4.731 4.295 -9.058 177 1HB GLN 26 2HB GLN 26 -2.979 2.032 -10.211 178 2HB GLN 26 1HB GLN 26 -4.703 1.923 -9.958 179 1HG GLN 26 2HG GLN 26 -5.034 3.940 -11.518 180 2HG GLN 26 1HG GLN 26 -3.325 3.873 -11.907 181 1HE2 GLN 26 2HE2 GLN 26 -3.756 0.757 -13.848 182 2HE2 GLN 26 1HE2 GLN 26 -2.606 1.511 -12.631 183 H CYS 27 H CYS 27 -1.874 3.305 -7.262 184 HA CYS 27 HA CYS 27 -3.231 1.215 -5.663 185 1HB CYS 27 1HB CYS 27 -0.760 1.254 -5.906 186 2HB CYS 27 2HB CYS 27 -0.670 2.763 -4.964 187 NH1 ARG 28 NH1 ARG 28 -5.607 7.833 -6.227 188 NH2 ARG 28 NH2 ARG 28 -6.723 7.312 -8.138 189 H ARG 28 H ARG 28 -4.848 1.660 -4.392 190 HA ARG 28 HA ARG 28 -5.100 4.300 -2.870 191 1HB ARG 28 1HB ARG 28 -7.235 2.201 -3.610 192 2HB ARG 28 2HB ARG 28 -7.537 3.717 -2.784 193 1HG ARG 28 2HG ARG 28 -6.662 3.338 -5.680 194 2HG ARG 28 1HG ARG 28 -8.230 3.861 -5.098 195 1HD ARG 28 2HD ARG 28 -7.225 6.025 -4.244 196 2HD ARG 28 1HD ARG 28 -5.615 5.483 -4.767 197 HE ARG 28 HE ARG 28 -7.598 5.384 -6.975 198 1HH1 ARG 28 1HH1 ARG 28 -5.391 7.582 -5.256 199 2HH1 ARG 28 2HH1 ARG 28 -5.259 8.648 -6.744 200 1HH2 ARG 28 2HH2 ARG 28 -7.356 6.668 -8.625 201 2HH2 ARG 28 1HH2 ARG 28 -6.297 8.164 -8.521 202 H PHE 29 H PHE 29 -5.402 4.327 -0.725 203 HA PHE 29 HA PHE 29 -5.033 1.703 0.855 204 1HB PHE 29 1HB PHE 29 -3.909 4.518 1.327 205 2HB PHE 29 2HB PHE 29 -4.048 3.360 2.612 206 HD1 PHE 29 HD1 PHE 29 -2.649 3.457 -0.949 207 HD2 PHE 29 HD2 PHE 29 -2.162 2.026 3.085 208 HE1 PHE 29 HE1 PHE 29 -0.483 2.497 -1.542 209 HE2 PHE 29 HE2 PHE 29 0.024 1.087 2.468 210 HZ PHE 29 HZ PHE 29 0.871 1.333 0.156 211 HA PRO 30 HA PRO 30 -9.146 3.403 2.368 212 1HB PRO 30 1HB PRO 30 -10.488 1.015 2.729 213 2HB PRO 30 2HB PRO 30 -10.268 1.778 1.151 214 1HG PRO 30 1HG PRO 30 -8.582 -0.464 2.374 215 2HG PRO 30 2HG PRO 30 -9.314 -0.431 0.763 216 1HD PRO 30 1HD PRO 30 -6.681 0.254 1.233 217 2HD PRO 30 2HD PRO 30 -7.609 1.081 -0.050 218 NH1 ARG 31 NH1 ARG 31 -13.856 8.065 7.739 219 NH2 ARG 31 NH2 ARG 31 -15.604 6.720 7.181 220 H ARG 31 H ARG 31 -9.992 3.577 4.382 221 HA ARG 31 HA ARG 31 -8.069 3.340 6.537 222 1HB ARG 31 2HB ARG 31 -9.574 4.752 7.804 223 2HB ARG 31 1HB ARG 31 -9.467 5.325 6.162 224 1HG ARG 31 2HG ARG 31 -11.737 4.272 5.655 225 2HG ARG 31 1HG ARG 31 -11.832 3.709 7.326 226 1HD ARG 31 1HD ARG 31 -11.718 6.106 8.148 227 2HD ARG 31 2HD ARG 31 -11.615 6.674 6.470 228 HE ARG 31 HE ARG 31 -13.998 5.003 6.697 229 1HH1 ARG 31 2HH1 ARG 31 -12.840 8.168 7.835 230 2HH1 ARG 31 1HH1 ARG 31 -14.567 8.777 7.937 231 1HH2 ARG 31 1HH2 ARG 31 -15.921 5.802 6.852 232 2HH2 ARG 31 2HH2 ARG 31 -16.193 7.526 7.418 233 H GLY 32 H GLY 32 -8.801 2.911 8.834 234 1HA GLY 32 1HA GLY 32 -9.637 1.531 10.573 235 2HA GLY 32 2HA GLY 32 -10.825 0.894 9.458 236 H ASP 33 H ASP 33 -10.565 -1.157 8.867 237 HA ASP 33 HA ASP 33 -7.816 -2.468 8.784 238 1HB ASP 33 2HB ASP 33 -8.989 -3.210 10.927 239 2HB ASP 33 1HB ASP 33 -10.284 -3.902 9.966 240 H ALA 34 H ALA 34 -8.343 -1.473 6.642 241 HA ALA 34 HA ALA 34 -9.520 -3.638 4.832 242 1HB ALA 34 1HB ALA 34 -9.854 -0.585 4.477 243 2HB ALA 34 2HB ALA 34 -10.396 -1.843 3.335 244 3HB ALA 34 3HB ALA 34 -11.129 -1.739 4.947 245 H ASP 35 H ASP 35 -8.251 -4.218 3.318 246 HA ASP 35 HA ASP 35 -5.396 -3.491 3.418 247 1HB ASP 35 1HB ASP 35 -6.824 -5.524 1.624 248 2HB ASP 35 2HB ASP 35 -5.093 -5.312 1.669 249 HA PRO 36 HA PRO 36 -5.087 -0.639 -0.051 250 1HB PRO 36 2HB PRO 36 -2.371 -1.715 -0.797 251 2HB PRO 36 1HB PRO 36 -2.837 -0.097 -0.273 252 1HG PRO 36 1HG PRO 36 -1.492 -1.831 1.401 253 2HG PRO 36 2HG PRO 36 -2.698 -0.684 2.026 254 1HD PRO 36 1HD PRO 36 -3.104 -3.679 1.524 255 2HD PRO 36 2HD PRO 36 -3.605 -2.715 2.855 256 OH TYR 37 OH TYR 37 -10.606 2.685 -3.514 257 H TYR 37 H TYR 37 -6.102 -0.756 -1.947 258 HA TYR 37 HA TYR 37 -5.906 -3.283 -3.666 259 1HB TYR 37 2HB TYR 37 -8.091 -2.853 -4.517 260 2HB TYR 37 1HB TYR 37 -8.132 -2.920 -2.787 261 HD1 TYR 37 HD1 TYR 37 -8.580 -0.706 -5.738 262 HD2 TYR 37 HD2 TYR 37 -8.699 -0.869 -1.446 263 HE1 TYR 37 HE1 TYR 37 -9.780 1.439 -5.686 264 HE2 TYR 37 HE2 TYR 37 -9.901 1.268 -1.395 265 HH TYR 37 HH TYR 37 -10.730 2.993 -4.414 266 H CYS 38 H CYS 38 -5.391 -3.200 -5.743 267 HA CYS 38 HA CYS 38 -4.348 -0.653 -7.000 268 1HB CYS 38 1HB CYS 38 -3.131 -2.856 -7.283 269 2HB CYS 38 2HB CYS 38 -4.490 -3.456 -8.266 270 H GLU 39 H GLU 39 -5.687 0.627 -8.057 271 HA GLU 39 HA GLU 39 -8.560 -0.081 -8.365 272 1HB GLU 39 2HB GLU 39 -7.669 2.094 -7.424 273 2HB GLU 39 1HB GLU 39 -7.095 2.553 -9.023 274 1HG GLU 39 2HG GLU 39 -9.507 2.481 -9.867 275 2HG GLU 39 1HG GLU 39 -10.046 1.999 -8.260 Start of MODEL 25 Raw file had 275 H/Q atoms Start of MODEL 25 1 1H ALA 1 3H ALA 1 11.493 -9.654 -15.084 2 2H ALA 1 1H ALA 1 12.947 -9.998 -14.380 3 3H ALA 1 2H ALA 1 11.921 -11.224 -14.795 4 HA ALA 1 HA ALA 1 10.284 -10.536 -13.181 5 1HB ALA 1 1HB ALA 1 11.945 -12.234 -12.488 6 2HB ALA 1 2HB ALA 1 13.099 -10.972 -11.989 7 3HB ALA 1 3HB ALA 1 11.560 -11.173 -11.119 8 HA PRO 2 HA PRO 2 11.194 -5.997 -12.557 9 1HB PRO 2 1HB PRO 2 8.648 -5.086 -11.985 10 2HB PRO 2 2HB PRO 2 9.193 -5.537 -13.603 11 1HG PRO 2 1HG PRO 2 7.575 -7.234 -11.640 12 2HG PRO 2 2HG PRO 2 7.260 -6.967 -13.371 13 1HD PRO 2 1HD PRO 2 8.571 -9.225 -12.424 14 2HD PRO 2 2HD PRO 2 8.968 -8.524 -14.023 15 NH1 ARG 3 NH1 ARG 3 18.452 -7.549 -8.083 16 NH2 ARG 3 NH2 ARG 3 17.912 -9.706 -8.562 17 H ARG 3 H ARG 3 12.236 -5.352 -10.790 18 HA ARG 3 HA ARG 3 11.491 -6.282 -8.021 19 1HB ARG 3 2HB ARG 3 13.924 -4.743 -9.122 20 2HB ARG 3 1HB ARG 3 13.669 -5.094 -7.425 21 1HG ARG 3 2HG ARG 3 13.633 -7.569 -7.889 22 2HG ARG 3 1HG ARG 3 13.889 -7.255 -9.608 23 1HD ARG 3 1HD ARG 3 16.097 -6.119 -9.078 24 2HD ARG 3 2HD ARG 3 15.844 -6.439 -7.352 25 HE ARG 3 HE ARG 3 15.631 -8.985 -8.767 26 1HH1 ARG 3 1HH1 ARG 3 18.127 -6.585 -7.952 27 2HH1 ARG 3 2HH1 ARG 3 19.417 -7.889 -8.002 28 1HH2 ARG 3 1HH2 ARG 3 17.180 -10.385 -8.796 29 2HH2 ARG 3 2HH2 ARG 3 18.914 -9.895 -8.448 30 H LEU 4 H LEU 4 9.661 -5.152 -7.550 31 HA LEU 4 HA LEU 4 9.453 -2.199 -7.974 32 1HB LEU 4 1HB LEU 4 7.381 -4.254 -7.051 33 2HB LEU 4 2HB LEU 4 7.081 -2.569 -7.426 34 HG LEU 4 HG LEU 4 8.019 -4.687 -9.444 35 1HD1 LEU 4 3HD1 LEU 4 5.666 -4.974 -8.670 36 2HD1 LEU 4 1HD1 LEU 4 5.293 -3.282 -9.084 37 3HD1 LEU 4 2HD1 LEU 4 5.722 -4.448 -10.368 38 1HD2 LEU 4 2HD2 LEU 4 7.295 -1.730 -9.975 39 2HD2 LEU 4 3HD2 LEU 4 8.900 -2.471 -10.184 40 3HD2 LEU 4 1HD2 LEU 4 7.558 -2.966 -11.225 41 HA PRO 5 HA PRO 5 9.925 -1.187 -3.409 42 1HB PRO 5 1HB PRO 5 8.414 1.268 -4.483 43 2HB PRO 5 2HB PRO 5 9.787 1.214 -3.355 44 1HG PRO 5 2HG PRO 5 10.223 1.886 -5.942 45 2HG PRO 5 1HG PRO 5 11.352 0.756 -5.153 46 1HD PRO 5 1HD PRO 5 9.030 0.077 -7.048 47 2HD PRO 5 2HD PRO 5 10.701 -0.567 -7.034 48 H GLN 6 H GLN 6 8.308 -0.381 -1.718 49 HA GLN 6 HA GLN 6 5.571 -1.620 -2.103 50 1HB GLN 6 1HB GLN 6 7.013 -2.157 -0.073 51 2HB GLN 6 2HB GLN 6 6.824 -0.502 0.473 52 1HG GLN 6 2HG GLN 6 5.268 -1.855 1.690 53 2HG GLN 6 1HG GLN 6 4.305 -0.884 0.591 54 1HE2 GLN 6 2HE2 GLN 6 2.659 -3.977 -0.225 55 2HE2 GLN 6 1HE2 GLN 6 2.559 -2.230 0.328 56 H CYS 7 H CYS 7 3.813 -0.486 -2.064 57 HA CYS 7 HA CYS 7 3.823 2.296 -3.039 58 1HB CYS 7 1HB CYS 7 1.455 0.524 -2.185 59 2HB CYS 7 2HB CYS 7 1.273 2.126 -2.927 60 H GLN 8 H GLN 8 2.990 4.140 -2.176 61 HA GLN 8 HA GLN 8 2.799 4.356 0.887 62 1HB GLN 8 1HB GLN 8 3.835 6.432 -1.144 63 2HB GLN 8 2HB GLN 8 3.564 6.743 0.569 64 1HG GLN 8 1HG GLN 8 5.250 5.008 1.211 65 2HG GLN 8 2HG GLN 8 5.536 4.607 -0.472 66 1HE2 GLN 8 2HE2 GLN 8 7.689 7.465 -0.990 67 2HE2 GLN 8 1HE2 GLN 8 6.770 6.072 -1.757 68 H GLY 9 H GLY 9 1.583 6.066 -2.065 69 1HA GLY 9 1HA GLY 9 -1.212 5.930 -1.545 70 2HA GLY 9 2HA GLY 9 -0.698 7.305 -0.563 71 H ASP 10 H ASP 10 -1.182 6.129 -3.804 72 HA ASP 10 HA ASP 10 -1.058 7.009 -5.937 73 1HB ASP 10 1HB ASP 10 -1.340 9.774 -4.619 74 2HB ASP 10 2HB ASP 10 -1.358 9.442 -6.342 75 H ASP 11 H ASP 11 0.903 6.206 -6.372 76 HA ASP 11 HA ASP 11 3.389 7.467 -5.316 77 1HB ASP 11 1HB ASP 11 2.789 4.843 -6.855 78 2HB ASP 11 2HB ASP 11 4.409 5.323 -6.409 79 H GLN 12 H GLN 12 5.302 7.671 -6.527 80 HA GLN 12 HA GLN 12 5.045 9.023 -9.219 81 1HB GLN 12 1HB GLN 12 7.526 8.505 -7.459 82 2HB GLN 12 2HB GLN 12 7.565 9.291 -9.035 83 1HG GLN 12 1HG GLN 12 6.051 11.121 -8.220 84 2HG GLN 12 2HG GLN 12 5.971 10.382 -6.629 85 1HE2 GLN 12 2HE2 GLN 12 9.206 11.680 -5.664 86 2HE2 GLN 12 1HE2 GLN 12 7.806 10.569 -5.246 87 H GLU 13 H GLU 13 6.607 6.025 -7.948 88 HA GLU 13 HA GLU 13 6.905 5.015 -10.840 89 1HB GLU 13 1HB GLU 13 8.459 4.113 -8.327 90 2HB GLU 13 2HB GLU 13 8.668 3.476 -9.943 91 1HG GLU 13 2HG GLU 13 9.345 6.354 -9.097 92 2HG GLU 13 1HG GLU 13 10.480 5.038 -9.324 93 H LYS 14 H LYS 14 6.886 2.601 -10.933 94 HA LYS 14 HA LYS 14 4.231 1.557 -10.095 95 1HB LYS 14 1HB LYS 14 5.353 1.044 -12.322 96 2HB LYS 14 2HB LYS 14 6.569 0.087 -11.473 97 1HG LYS 14 1HG LYS 14 4.714 -1.454 -10.637 98 2HG LYS 14 2HG LYS 14 3.537 -0.466 -11.497 99 1HD LYS 14 1HD LYS 14 4.675 -1.016 -13.700 100 2HD LYS 14 2HD LYS 14 5.868 -1.971 -12.829 101 1HE LYS 14 2HE LYS 14 4.284 -3.541 -13.724 102 2HE LYS 14 1HE LYS 14 4.016 -3.514 -11.984 103 1HZ LYS 14 3HZ LYS 14 2.364 -2.067 -14.006 104 2HZ LYS 14 1HZ LYS 14 1.935 -3.451 -13.213 105 3HZ LYS 14 2HZ LYS 14 2.098 -2.037 -12.376 106 H CYS 15 H CYS 15 3.799 0.110 -8.462 107 HA CYS 15 HA CYS 15 5.981 -0.822 -6.588 108 1HB CYS 15 1HB CYS 15 5.113 0.512 -4.659 109 2HB CYS 15 2HB CYS 15 5.640 1.585 -5.971 110 H LEU 16 H LEU 16 5.102 -1.873 -4.694 111 HA LEU 16 HA LEU 16 2.996 -3.896 -5.395 112 1HB LEU 16 2HB LEU 16 4.738 -3.496 -2.884 113 2HB LEU 16 1HB LEU 16 3.592 -4.800 -3.026 114 HG LEU 16 HG LEU 16 5.943 -4.434 -4.975 115 1HD1 LEU 16 2HD1 LEU 16 6.789 -4.745 -2.652 116 2HD1 LEU 16 1HD1 LEU 16 5.774 -6.191 -2.438 117 3HD1 LEU 16 3HD1 LEU 16 7.108 -6.195 -3.624 118 1HD2 LEU 16 2HD2 LEU 16 4.087 -6.858 -4.441 119 2HD2 LEU 16 3HD2 LEU 16 4.091 -5.853 -5.909 120 3HD2 LEU 16 1HD2 LEU 16 5.501 -6.859 -5.528 121 H CYS 17 H CYS 17 0.942 -3.414 -5.065 122 HA CYS 17 HA CYS 17 0.006 -1.544 -2.844 123 1HB CYS 17 1HB CYS 17 -0.776 -1.405 -5.360 124 2HB CYS 17 2HB CYS 17 -1.829 -2.783 -4.964 125 H ASN 18 H ASN 18 0.266 -2.801 -1.071 126 HA ASN 18 HA ASN 18 0.006 -4.427 0.565 127 1HB ASN 18 1HB ASN 18 -2.449 -4.402 0.199 128 2HB ASN 18 2HB ASN 18 -2.309 -5.589 -1.078 129 1HD2 ASN 18 1HD2 ASN 18 -2.748 -8.204 1.263 130 2HD2 ASN 18 2HD2 ASN 18 -3.273 -7.333 -0.264 131 H LYS 19 H LYS 19 -0.732 -6.518 -2.139 132 HA LYS 19 HA LYS 19 2.106 -7.240 -2.632 133 1HB LYS 19 2HB LYS 19 1.817 -9.739 -2.399 134 2HB LYS 19 1HB LYS 19 1.948 -8.848 -0.904 135 1HG LYS 19 2HG LYS 19 -0.418 -9.091 -0.380 136 2HG LYS 19 1HG LYS 19 -0.812 -9.711 -1.972 137 1HD LYS 19 1HD LYS 19 0.620 -11.763 -1.516 138 2HD LYS 19 2HD LYS 19 1.020 -11.122 0.082 139 1HE LYS 19 1HE LYS 19 -1.443 -11.172 0.720 140 2HE LYS 19 2HE LYS 19 -1.845 -11.812 -0.880 141 1HZ LYS 19 3HZ LYS 19 -0.083 -13.163 1.108 142 2HZ LYS 19 1HZ LYS 19 -1.643 -13.577 0.755 143 3HZ LYS 19 2HZ LYS 19 -0.460 -13.760 -0.385 144 H ASP 20 H ASP 20 0.516 -5.851 -4.209 145 HA ASP 20 HA ASP 20 -0.013 -7.686 -6.603 146 1HB ASP 20 1HB ASP 20 -1.769 -5.331 -5.604 147 2HB ASP 20 2HB ASP 20 -1.971 -6.168 -7.128 148 H GLU 21 H GLU 21 1.311 -7.053 -8.217 149 HA GLU 21 HA GLU 21 2.789 -4.546 -8.285 150 1HB GLU 21 1HB GLU 21 3.591 -5.287 -10.489 151 2HB GLU 21 2HB GLU 21 3.700 -6.509 -9.256 152 1HG GLU 21 1HG GLU 21 3.108 -7.775 -11.081 153 2HG GLU 21 2HG GLU 21 1.551 -7.597 -10.305 154 H CYS 22 H CYS 22 2.142 -2.633 -8.766 155 HA CYS 22 HA CYS 22 -0.494 -2.177 -10.254 156 1HB CYS 22 1HB CYS 22 -0.703 -2.377 -7.737 157 2HB CYS 22 2HB CYS 22 0.265 -0.891 -7.573 158 HA PRO 23 HA PRO 23 1.981 1.184 -12.244 159 1HB PRO 23 1HB PRO 23 -0.849 2.211 -12.878 160 2HB PRO 23 2HB PRO 23 0.564 2.125 -13.951 161 1HG PRO 23 2HG PRO 23 -1.332 0.215 -14.157 162 2HG PRO 23 1HG PRO 23 0.377 -0.284 -14.161 163 1HD PRO 23 1HD PRO 23 -1.599 -0.380 -11.807 164 2HD PRO 23 2HD PRO 23 -0.420 -1.614 -12.363 165 HA PRO 24 HA PRO 24 2.036 4.570 -9.249 166 1HB PRO 24 1HB PRO 24 2.854 6.791 -10.804 167 2HB PRO 24 2HB PRO 24 3.879 5.476 -10.225 168 1HG PRO 24 2HG PRO 24 2.583 5.774 -12.968 169 2HG PRO 24 1HG PRO 24 4.267 5.329 -12.591 170 1HD PRO 24 2HD PRO 24 2.399 3.419 -13.212 171 2HD PRO 24 1HD PRO 24 3.635 3.083 -11.971 172 H GLY 25 H GLY 25 0.531 5.710 -8.276 173 1HA GLY 25 1HA GLY 25 -1.264 7.456 -8.144 174 2HA GLY 25 2HA GLY 25 -1.690 7.198 -9.802 175 H GLN 26 H GLN 26 -2.008 4.469 -9.982 176 HA GLN 26 HA GLN 26 -4.718 4.165 -9.020 177 1HB GLN 26 1HB GLN 26 -2.806 2.057 -10.226 178 2HB GLN 26 2HB GLN 26 -4.512 1.772 -9.943 179 1HG GLN 26 2HG GLN 26 -5.046 3.831 -11.417 180 2HG GLN 26 1HG GLN 26 -3.349 3.861 -11.870 181 1HE2 GLN 26 2HE2 GLN 26 -5.704 1.335 -13.900 182 2HE2 GLN 26 1HE2 GLN 26 -6.286 2.716 -12.839 183 H CYS 27 H CYS 27 -1.914 3.269 -7.127 184 HA CYS 27 HA CYS 27 -3.229 1.100 -5.603 185 1HB CYS 27 1HB CYS 27 -0.765 1.302 -5.713 186 2HB CYS 27 2HB CYS 27 -0.817 2.819 -4.778 187 NH1 ARG 28 NH1 ARG 28 -6.320 6.753 -7.292 188 NH2 ARG 28 NH2 ARG 28 -7.463 5.797 -9.007 189 H ARG 28 H ARG 28 -5.005 1.483 -4.523 190 HA ARG 28 HA ARG 28 -5.609 4.121 -3.162 191 1HB ARG 28 2HB ARG 28 -7.415 1.665 -3.571 192 2HB ARG 28 1HB ARG 28 -7.938 3.248 -3.026 193 1HG ARG 28 1HG ARG 28 -7.004 2.429 -5.808 194 2HG ARG 28 2HG ARG 28 -8.615 2.909 -5.309 195 1HD ARG 28 1HD ARG 28 -7.815 5.284 -4.909 196 2HD ARG 28 2HD ARG 28 -6.167 4.801 -5.366 197 HE ARG 28 HE ARG 28 -8.195 4.111 -7.441 198 1HH1 ARG 28 2HH1 ARG 28 -6.062 6.718 -6.299 199 2HH1 ARG 28 1HH1 ARG 28 -6.032 7.458 -7.979 200 1HH2 ARG 28 2HH2 ARG 28 -8.076 5.037 -9.326 201 2HH2 ARG 28 1HH2 ARG 28 -7.096 6.569 -9.573 202 H PHE 29 H PHE 29 -6.041 4.303 -1.007 203 HA PHE 29 HA PHE 29 -5.232 1.949 0.824 204 1HB PHE 29 1HB PHE 29 -4.480 4.924 0.971 205 2HB PHE 29 2HB PHE 29 -4.406 3.880 2.361 206 HD1 PHE 29 HD1 PHE 29 -3.068 4.153 -1.179 207 HD2 PHE 29 HD2 PHE 29 -2.515 2.442 2.735 208 HE1 PHE 29 HE1 PHE 29 -0.914 3.212 -1.883 209 HE2 PHE 29 HE2 PHE 29 -0.347 1.532 2.014 210 HZ PHE 29 HZ PHE 29 0.437 1.887 -0.301 211 HA PRO 30 HA PRO 30 -9.492 3.214 2.331 212 1HB PRO 30 1HB PRO 30 -10.553 0.711 2.776 213 2HB PRO 30 2HB PRO 30 -10.437 1.436 1.171 214 1HG PRO 30 1HG PRO 30 -8.497 -0.562 2.454 215 2HG PRO 30 2HG PRO 30 -9.241 -0.685 0.854 216 1HD PRO 30 1HD PRO 30 -6.700 0.325 1.288 217 2HD PRO 30 2HD PRO 30 -7.710 0.954 -0.051 218 NH1 ARG 31 NH1 ARG 31 -8.365 8.850 7.237 219 NH2 ARG 31 NH2 ARG 31 -7.371 9.566 5.323 220 H ARG 31 H ARG 31 -10.267 3.382 4.411 221 HA ARG 31 HA ARG 31 -8.273 3.183 6.509 222 1HB ARG 31 1HB ARG 31 -11.167 4.273 6.390 223 2HB ARG 31 2HB ARG 31 -10.056 4.578 7.671 224 1HG ARG 31 2HG ARG 31 -9.673 5.571 4.803 225 2HG ARG 31 1HG ARG 31 -10.255 6.506 6.170 226 1HD ARG 31 2HD ARG 31 -8.005 6.166 7.356 227 2HD ARG 31 1HD ARG 31 -7.433 5.268 5.961 228 HE ARG 31 HE ARG 31 -7.249 7.274 4.640 229 1HH1 ARG 31 1HH1 ARG 31 -8.705 8.056 7.790 230 2HH1 ARG 31 2HH1 ARG 31 -8.402 9.842 7.497 231 1HH2 ARG 31 2HH2 ARG 31 -6.955 9.323 4.417 232 2HH2 ARG 31 1HH2 ARG 31 -7.478 10.508 5.717 233 H GLY 32 H GLY 32 -9.467 2.999 8.811 234 1HA GLY 32 1HA GLY 32 -10.275 1.567 10.530 235 2HA GLY 32 2HA GLY 32 -11.265 0.772 9.326 236 H ASP 33 H ASP 33 -10.714 -1.245 8.807 237 HA ASP 33 HA ASP 33 -7.850 -2.227 8.993 238 1HB ASP 33 2HB ASP 33 -9.058 -3.012 11.106 239 2HB ASP 33 1HB ASP 33 -10.189 -3.911 10.112 240 H ALA 34 H ALA 34 -8.284 -1.463 6.776 241 HA ALA 34 HA ALA 34 -9.204 -3.793 5.025 242 1HB ALA 34 1HB ALA 34 -9.812 -0.802 4.524 243 2HB ALA 34 2HB ALA 34 -10.184 -2.149 3.416 244 3HB ALA 34 3HB ALA 34 -10.989 -2.054 4.994 245 H ASP 35 H ASP 35 -7.841 -4.300 3.551 246 HA ASP 35 HA ASP 35 -5.074 -3.208 3.653 247 1HB ASP 35 1HB ASP 35 -6.220 -5.603 2.080 248 2HB ASP 35 2HB ASP 35 -4.537 -5.121 2.014 249 HA PRO 36 HA PRO 36 -5.279 -0.641 -0.005 250 1HB PRO 36 2HB PRO 36 -2.610 -0.458 -0.824 251 2HB PRO 36 1HB PRO 36 -3.336 0.331 0.578 252 1HG PRO 36 2HG PRO 36 -1.681 -2.208 0.527 253 2HG PRO 36 1HG PRO 36 -1.613 -0.881 1.695 254 1HD PRO 36 1HD PRO 36 -2.974 -3.283 2.164 255 2HD PRO 36 2HD PRO 36 -3.462 -1.741 2.925 256 OH TYR 37 OH TYR 37 -10.893 1.760 -3.526 257 H TYR 37 H TYR 37 -6.063 -0.948 -1.909 258 HA TYR 37 HA TYR 37 -5.436 -3.497 -3.486 259 1HB TYR 37 1HB TYR 37 -7.690 -3.462 -4.328 260 2HB TYR 37 2HB TYR 37 -7.703 -3.459 -2.596 261 HD1 TYR 37 HD1 TYR 37 -8.481 -1.448 -5.627 262 HD2 TYR 37 HD2 TYR 37 -8.580 -1.460 -1.330 263 HE1 TYR 37 HE1 TYR 37 -9.920 0.540 -5.651 264 HE2 TYR 37 HE2 TYR 37 -10.035 0.515 -1.359 265 HH TYR 37 HH TYR 37 -11.094 2.013 -2.621 266 H CYS 38 H CYS 38 -5.078 -3.428 -5.634 267 HA CYS 38 HA CYS 38 -4.279 -0.830 -6.925 268 1HB CYS 38 1HB CYS 38 -2.981 -2.993 -7.264 269 2HB CYS 38 2HB CYS 38 -4.339 -3.621 -8.230 270 H GLU 39 H GLU 39 -5.548 0.326 -8.237 271 HA GLU 39 HA GLU 39 -8.421 -0.340 -8.531 272 1HB GLU 39 1HB GLU 39 -7.411 2.010 -8.085 273 2HB GLU 39 2HB GLU 39 -6.919 2.055 -9.761 274 1HG GLU 39 2HG GLU 39 -8.953 3.287 -9.635 275 2HG GLU 39 1HG GLU 39 -9.404 1.791 -10.427
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