![]() |
NMR Restraints Grid |
![]() |
Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | in_recoord | stage | position | program | type |
![]() |
12732 |
1tih ![]() ![]() |
cing | recoord | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 375 H/Q atoms Start of MODEL 1 1 1H ASP 1 1H ASP 1 10.292 0.827 -13.523 2 2H ASP 1 3H ASP 1 9.483 1.332 -14.928 3 3H ASP 1 2H ASP 1 10.684 0.134 -15.025 4 HA ASP 1 HA ASP 1 12.376 1.685 -14.414 5 1HB ASP 1 2HB ASP 1 11.786 1.564 -16.835 6 2HB ASP 1 1HB ASP 1 10.537 2.775 -16.604 7 NH1 ARG 2 NH2 ARG 2 15.166 9.959 -12.913 8 NH2 ARG 2 NH1 ARG 2 13.828 11.390 -14.087 9 H ARG 2 H ARG 2 12.854 3.309 -13.138 10 HA ARG 2 HA ARG 2 12.619 5.048 -11.620 11 1HB ARG 2 2HB ARG 2 12.369 6.039 -14.100 12 2HB ARG 2 1HB ARG 2 10.740 6.409 -13.576 13 1HG ARG 2 2HG ARG 2 11.656 7.690 -11.642 14 2HG ARG 2 1HG ARG 2 13.289 7.275 -12.135 15 1HD ARG 2 2HD ARG 2 12.865 8.430 -14.344 16 2HD ARG 2 1HD ARG 2 11.292 8.936 -13.733 17 HE ARG 2 HE ARG 2 12.548 10.148 -11.907 18 1HH1 ARG 2 1HH2 ARG 2 15.250 9.195 -12.272 19 2HH1 ARG 2 2HH2 ARG 2 15.987 10.389 -13.290 20 1HH2 ARG 2 2HH1 ARG 2 12.908 11.699 -14.327 21 2HH2 ARG 2 1HH1 ARG 2 14.628 11.842 -14.482 22 H ILE 3 H ILE 3 10.692 2.900 -11.453 23 HA ILE 3 HA ILE 3 8.068 3.832 -10.849 24 HB ILE 3 HB ILE 3 8.617 1.436 -11.290 25 1HG1 ILE 3 2HG1 ILE 3 7.328 0.394 -9.391 26 2HG1 ILE 3 1HG1 ILE 3 7.452 1.891 -8.496 27 1HG2 ILE 3 1HG2 ILE 3 10.827 1.388 -10.093 28 2HG2 ILE 3 3HG2 ILE 3 9.972 1.456 -8.563 29 3HG2 ILE 3 2HG2 ILE 3 9.783 0.065 -9.608 30 1HD1 ILE 3 3HD1 ILE 3 6.316 1.976 -11.301 31 2HD1 ILE 3 2HD1 ILE 3 5.304 1.397 -9.991 32 3HD1 ILE 3 1HD1 ILE 3 5.969 3.021 -9.932 33 H CYS 4 H CYS 4 7.152 4.644 -9.033 34 HA CYS 4 HA CYS 4 8.665 4.674 -6.530 35 1HB CYS 4 2HB CYS 4 8.022 6.972 -8.322 36 2HB CYS 4 1HB CYS 4 7.804 7.256 -6.627 37 H THR 5 H THR 5 6.466 3.237 -7.320 38 HA THR 5 HA THR 5 4.044 4.398 -6.121 39 HB THR 5 HB THR 5 3.296 1.810 -6.359 40 HG1 THR 5 HG1 THR 5 4.681 0.670 -7.550 41 1HG2 THR 5 1HG2 THR 5 4.013 3.630 -8.714 42 2HG2 THR 5 3HG2 THR 5 3.072 2.149 -8.883 43 3HG2 THR 5 2HG2 THR 5 2.443 3.489 -7.936 44 H ASN 6 H ASN 6 3.023 3.444 -4.285 45 HA ASN 6 HA ASN 6 4.725 1.884 -2.419 46 1HB ASN 6 2HB ASN 6 3.495 4.500 -1.469 47 2HB ASN 6 1HB ASN 6 4.687 3.534 -0.635 48 1HD2 ASN 6 2HD2 ASN 6 5.878 6.403 -3.110 49 2HD2 ASN 6 1HD2 ASN 6 4.261 6.177 -2.635 50 H CYS 7 H CYS 7 3.598 1.189 -0.517 51 HA CYS 7 HA CYS 7 1.070 0.053 -1.066 52 1HB CYS 7 2HB CYS 7 2.399 -1.031 0.548 53 2HB CYS 7 1HB CYS 7 2.797 0.449 1.360 54 H CYS 8 H CYS 8 1.889 3.171 0.010 55 HA CYS 8 HA CYS 8 -0.377 3.936 1.530 56 1HB CYS 8 2HB CYS 8 1.421 5.469 1.409 57 2HB CYS 8 1HB CYS 8 1.517 5.362 -0.316 58 H ALA 9 H ALA 9 0.351 4.435 -1.825 59 HA ALA 9 HA ALA 9 -2.391 5.041 -2.630 60 1HB ALA 9 3HB ALA 9 0.191 4.675 -4.203 61 2HB ALA 9 2HB ALA 9 -1.329 5.194 -4.922 62 3HB ALA 9 1HB ALA 9 -0.541 6.194 -3.714 63 H GLY 10 H GLY 10 -0.648 2.951 -4.815 64 1HA GLY 10 2HA GLY 10 -1.037 0.825 -5.581 65 2HA GLY 10 1HA GLY 10 -1.710 0.479 -4.013 66 H THR 11 H THR 11 -3.997 0.375 -3.830 67 HA THR 11 HA THR 11 -5.996 1.464 -5.413 68 HB THR 11 HB THR 11 -6.573 -1.033 -6.507 69 HG1 THR 11 HG1 THR 11 -4.798 -2.088 -6.903 70 1HG2 THR 11 1HG2 THR 11 -5.587 1.480 -7.630 71 2HG2 THR 11 3HG2 THR 11 -4.839 0.133 -8.468 72 3HG2 THR 11 2HG2 THR 11 -6.584 0.258 -8.391 73 H LYS 12 H LYS 12 -7.457 1.437 -3.798 74 HA LYS 12 HA LYS 12 -7.481 -0.459 -1.673 75 1HB LYS 12 2HB LYS 12 -8.837 1.934 -2.268 76 2HB LYS 12 1HB LYS 12 -10.134 0.778 -2.201 77 1HG LYS 12 2HG LYS 12 -9.799 0.291 0.052 78 2HG LYS 12 1HG LYS 12 -8.099 0.689 0.017 79 1HD LYS 12 2HD LYS 12 -8.961 2.530 1.180 80 2HD LYS 12 1HD LYS 12 -8.922 3.160 -0.452 81 1HE LYS 12 2HE LYS 12 -11.098 3.704 0.393 82 2HE LYS 12 1HE LYS 12 -11.376 2.316 -0.651 83 1HZ LYS 12 1HZ LYS 12 -10.722 1.749 2.117 84 2HZ LYS 12 3HZ LYS 12 -12.243 2.452 1.833 85 3HZ LYS 12 2HZ LYS 12 -11.831 0.986 1.080 86 H GLY 13 H GLY 13 -7.743 -2.497 -2.018 87 1HA GLY 13 2HA GLY 13 -9.688 -4.159 -2.230 88 2HA GLY 13 1HA GLY 13 -9.858 -3.526 -3.865 89 H CYS 14 H CYS 14 -6.753 -3.277 -3.848 90 HA CYS 14 HA CYS 14 -6.281 -6.082 -4.706 91 1HB CYS 14 2HB CYS 14 -4.888 -3.489 -5.380 92 2HB CYS 14 1HB CYS 14 -4.378 -5.056 -5.955 93 H LYS 15 H LYS 15 -4.597 -7.252 -3.986 94 HA LYS 15 HA LYS 15 -3.369 -6.385 -1.438 95 1HB LYS 15 2HB LYS 15 -3.065 -9.057 -2.895 96 2HB LYS 15 1HB LYS 15 -2.715 -8.738 -1.213 97 1HG LYS 15 2HG LYS 15 -5.456 -8.799 -2.541 98 2HG LYS 15 1HG LYS 15 -4.836 -9.894 -1.325 99 1HD LYS 15 2HD LYS 15 -4.586 -7.576 0.063 100 2HD LYS 15 1HD LYS 15 -5.879 -7.089 -1.014 101 1HE LYS 15 2HE LYS 15 -7.014 -8.005 0.864 102 2HE LYS 15 1HE LYS 15 -7.047 -9.319 -0.303 103 1HZ LYS 15 3HZ LYS 15 -4.670 -9.580 1.064 104 2HZ LYS 15 2HZ LYS 15 -5.834 -9.219 2.246 105 3HZ LYS 15 1HZ LYS 15 -6.056 -10.548 1.213 106 OH TYR 16 OH TYR 16 -3.933 -0.052 -2.068 107 H TYR 16 H TYR 16 -1.863 -4.889 -1.995 108 HA TYR 16 HA TYR 16 -0.124 -4.921 -4.226 109 1HB TYR 16 2HB TYR 16 0.675 -3.919 -1.503 110 2HB TYR 16 1HB TYR 16 1.182 -3.267 -3.058 111 HD1 TYR 16 HD1 TYR 16 -1.774 -3.366 -4.271 112 HD2 TYR 16 HD2 TYR 16 -0.095 -1.904 -0.656 113 HE1 TYR 16 HE1 TYR 16 -3.609 -1.794 -4.061 114 HE2 TYR 16 HE2 TYR 16 -1.941 -0.331 -0.426 115 HH TYR 16 HH TYR 16 -3.617 0.826 -2.267 116 H PHE 17 H PHE 17 1.497 -6.115 -4.736 117 HA PHE 17 HA PHE 17 3.084 -7.556 -2.705 118 1HB PHE 17 2HB PHE 17 1.589 -9.229 -3.114 119 2HB PHE 17 1HB PHE 17 1.182 -8.688 -4.726 120 HD1 PHE 17 HD1 PHE 17 3.112 -8.992 -6.515 121 HD2 PHE 17 HD2 PHE 17 2.835 -11.177 -2.872 122 HE1 PHE 17 HE1 PHE 17 4.502 -10.750 -7.460 123 HE2 PHE 17 HE2 PHE 17 4.224 -12.936 -3.808 124 HZ PHE 17 HZ PHE 17 5.075 -12.732 -6.135 125 H SER 18 H SER 18 5.025 -8.403 -3.466 126 HA SER 18 HA SER 18 6.221 -6.852 -5.696 127 1HB SER 18 2HB SER 18 7.390 -6.224 -3.744 128 2HB SER 18 1HB SER 18 7.336 -7.850 -3.064 129 HG SER 18 HG SER 18 8.637 -7.499 -5.544 130 H ASP 19 H ASP 19 6.907 -7.845 -7.319 131 HA ASP 19 HA ASP 19 6.483 -10.358 -8.262 132 1HB ASP 19 2HB ASP 19 8.356 -9.960 -9.870 133 2HB ASP 19 1HB ASP 19 7.265 -8.610 -9.747 134 H ASP 20 H ASP 20 9.033 -9.559 -6.045 135 HA ASP 20 HA ASP 20 10.915 -11.577 -6.534 136 1HB ASP 20 2HB ASP 20 11.706 -11.149 -4.316 137 2HB ASP 20 1HB ASP 20 10.941 -9.641 -4.785 138 H GLY 21 H GLY 21 7.827 -11.743 -5.011 139 1HA GLY 21 2HA GLY 21 6.604 -13.915 -5.219 140 2HA GLY 21 1HA GLY 21 8.059 -14.694 -4.597 141 H THR 22 H THR 22 6.892 -11.575 -3.458 142 HA THR 22 HA THR 22 5.795 -12.816 -1.003 143 HB THR 22 HB THR 22 8.082 -10.814 -1.075 144 HG1 THR 22 HG1 THR 22 9.005 -12.679 -1.103 145 1HG2 THR 22 1HG2 THR 22 6.375 -11.921 1.239 146 2HG2 THR 22 3HG2 THR 22 8.011 -11.343 1.507 147 3HG2 THR 22 2HG2 THR 22 6.777 -10.238 0.936 148 H PHE 23 H PHE 23 4.309 -11.686 0.020 149 HA PHE 23 HA PHE 23 2.894 -9.594 -1.379 150 1HB PHE 23 2HB PHE 23 1.630 -11.217 -0.234 151 2HB PHE 23 1HB PHE 23 2.648 -11.166 1.174 152 HD1 PHE 23 HD1 PHE 23 -0.025 -9.350 -0.654 153 HD2 PHE 23 HD2 PHE 23 2.220 -9.601 2.965 154 HE1 PHE 23 HE1 PHE 23 -1.594 -7.811 0.438 155 HE2 PHE 23 HE2 PHE 23 0.646 -8.064 4.045 156 HZ PHE 23 HZ PHE 23 -1.257 -7.169 2.786 157 H VAL 24 H VAL 24 2.699 -7.447 -0.806 158 HA VAL 24 HA VAL 24 4.857 -6.328 0.906 159 HB VAL 24 HB VAL 24 3.170 -5.098 -1.336 160 1HG1 VAL 24 2HG1 VAL 24 5.490 -3.935 0.247 161 2HG1 VAL 24 1HG1 VAL 24 4.855 -3.245 -1.239 162 3HG1 VAL 24 3HG1 VAL 24 3.840 -3.317 0.192 163 1HG2 VAL 24 2HG2 VAL 24 5.026 -6.880 -1.873 164 2HG2 VAL 24 1HG2 VAL 24 5.089 -5.353 -2.734 165 3HG2 VAL 24 3HG2 VAL 24 6.160 -5.644 -1.375 166 H CYS 25 H CYS 25 1.466 -5.726 0.109 167 HA CYS 25 HA CYS 25 0.547 -5.542 2.807 168 1HB CYS 25 2HB CYS 25 0.726 -3.435 3.392 169 2HB CYS 25 1HB CYS 25 1.896 -3.250 2.119 170 H GLU 26 H GLU 26 -1.688 -4.620 2.891 171 HA GLU 26 HA GLU 26 -3.221 -5.569 0.575 172 1HB GLU 26 2HB GLU 26 -3.852 -4.861 3.400 173 2HB GLU 26 1HB GLU 26 -5.148 -5.078 2.262 174 1HG GLU 26 2HG GLU 26 -4.994 -7.318 2.251 175 2HG GLU 26 1HG GLU 26 -3.258 -7.325 2.051 176 H GLY 27 H GLY 27 -4.970 -4.603 -0.278 177 1HA GLY 27 2HA GLY 27 -4.794 -2.095 -1.391 178 2HA GLY 27 1HA GLY 27 -6.307 -2.928 -1.140 179 H GLU 28 H GLU 28 -4.643 -0.193 -0.394 180 HA GLU 28 HA GLU 28 -6.469 0.456 1.800 181 1HB GLU 28 2HB GLU 28 -3.570 0.277 1.897 182 2HB GLU 28 1HB GLU 28 -4.006 1.939 2.213 183 1HG GLU 28 2HG GLU 28 -5.406 -0.356 3.650 184 2HG GLU 28 1HG GLU 28 -3.896 0.307 4.240 185 H SER 29 H SER 29 -5.325 1.626 -1.157 186 HA SER 29 HA SER 29 -6.854 4.149 -0.656 187 1HB SER 29 2HB SER 29 -4.634 4.935 -0.289 188 2HB SER 29 1HB SER 29 -4.005 4.012 -1.647 189 HG SER 29 HG SER 29 -6.050 5.887 -2.104 190 H ASP 30 H ASP 30 -8.295 4.335 -2.081 191 HA ASP 30 HA ASP 30 -8.337 2.857 -4.573 192 1HB ASP 30 2HB ASP 30 -10.306 3.460 -2.935 193 2HB ASP 30 1HB ASP 30 -10.314 5.001 -3.761 194 HA PRO 31 HA PRO 31 -6.626 6.064 -7.211 195 1HB PRO 31 2HB PRO 31 -8.511 5.448 -9.350 196 2HB PRO 31 1HB PRO 31 -6.783 5.140 -9.282 197 1HG PRO 31 2HG PRO 31 -8.933 3.233 -8.959 198 2HG PRO 31 1HG PRO 31 -7.205 2.914 -8.909 199 1HD PRO 31 2HD PRO 31 -9.038 2.870 -6.706 200 2HD PRO 31 1HD PRO 31 -7.285 2.671 -6.624 201 NH1 ARG 32 NH2 ARG 32 -14.017 7.848 -3.130 202 NH2 ARG 32 NH1 ARG 32 -15.765 9.145 -3.829 203 H ARG 32 H ARG 32 -10.062 5.669 -6.744 204 HA ARG 32 HA ARG 32 -10.751 8.362 -7.576 205 1HB ARG 32 2HB ARG 32 -12.196 6.148 -7.573 206 2HB ARG 32 1HB ARG 32 -12.537 6.572 -5.912 207 1HG ARG 32 2HG ARG 32 -12.882 8.969 -7.524 208 2HG ARG 32 1HG ARG 32 -13.692 7.655 -8.346 209 1HD ARG 32 2HD ARG 32 -15.291 8.660 -6.827 210 2HD ARG 32 1HD ARG 32 -14.848 7.104 -6.132 211 HE ARG 32 HE ARG 32 -13.228 9.391 -5.221 212 1HH1 ARG 32 1HH2 ARG 32 -13.123 7.442 -3.321 213 2HH1 ARG 32 2HH2 ARG 32 -14.463 7.687 -2.250 214 1HH2 ARG 32 2HH1 ARG 32 -16.179 9.708 -4.545 215 2HH2 ARG 32 1HH1 ARG 32 -16.242 9.008 -2.961 216 H ASN 33 H ASN 33 -9.973 6.797 -4.517 217 HA ASN 33 HA ASN 33 -10.905 9.135 -3.005 218 1HB ASN 33 2HB ASN 33 -10.805 7.823 -1.121 219 2HB ASN 33 1HB ASN 33 -11.071 6.603 -2.329 220 1HD2 ASN 33 2HD2 ASN 33 -8.545 5.364 0.067 221 2HD2 ASN 33 1HD2 ASN 33 -10.152 5.899 0.157 222 HA PRO 34 HA PRO 34 -6.776 10.935 -2.963 223 1HB PRO 34 2HB PRO 34 -7.279 12.934 -1.088 224 2HB PRO 34 1HB PRO 34 -7.679 13.042 -2.796 225 1HG PRO 34 2HG PRO 34 -9.501 12.563 -0.484 226 2HG PRO 34 1HG PRO 34 -9.869 13.252 -2.061 227 1HD PRO 34 2HD PRO 34 -10.434 10.563 -1.225 228 2HD PRO 34 1HD PRO 34 -10.551 11.209 -2.873 229 H LYS 35 H LYS 35 -6.028 8.910 -2.010 230 HA LYS 35 HA LYS 35 -5.174 9.287 0.806 231 1HB LYS 35 2HB LYS 35 -7.296 7.754 0.354 232 2HB LYS 35 1HB LYS 35 -6.136 6.571 -0.188 233 1HG LYS 35 2HG LYS 35 -5.152 6.366 1.961 234 2HG LYS 35 1HG LYS 35 -5.801 7.905 2.509 235 1HD LYS 35 2HD LYS 35 -8.118 6.967 2.393 236 2HD LYS 35 1HD LYS 35 -7.466 5.429 1.859 237 1HE LYS 35 2HE LYS 35 -6.517 6.673 4.457 238 2HE LYS 35 1HE LYS 35 -7.988 5.716 4.396 239 1HZ LYS 35 3HZ LYS 35 -6.360 4.117 3.084 240 2HZ LYS 35 2HZ LYS 35 -5.228 4.889 4.083 241 3HZ LYS 35 1HZ LYS 35 -6.546 4.068 4.768 242 H ALA 36 H ALA 36 -3.817 9.785 -1.511 243 HA ALA 36 HA ALA 36 -1.787 7.606 -1.761 244 1HB ALA 36 1HB ALA 36 -2.816 8.373 -3.865 245 2HB ALA 36 3HB ALA 36 -2.304 10.019 -3.530 246 3HB ALA 36 2HB ALA 36 -1.105 8.770 -3.835 247 H CYS 37 H CYS 37 0.451 8.287 -2.003 248 HA CYS 37 HA CYS 37 1.267 10.790 -0.616 249 1HB CYS 37 2HB CYS 37 2.627 8.214 0.176 250 2HB CYS 37 1HB CYS 37 2.530 9.720 1.035 251 HA PRO 38 HA PRO 38 3.884 9.788 -4.306 252 1HB PRO 38 2HB PRO 38 3.707 12.407 -5.354 253 2HB PRO 38 1HB PRO 38 2.760 11.021 -5.866 254 1HG PRO 38 2HG PRO 38 1.893 13.339 -4.262 255 2HG PRO 38 1HG PRO 38 0.906 12.145 -5.092 256 1HD PRO 38 2HD PRO 38 1.440 12.297 -2.261 257 2HD PRO 38 1HD PRO 38 0.515 11.047 -3.110 258 NH1 ARG 39 NH1 ARG 39 3.630 14.191 3.150 259 NH2 ARG 39 NH2 ARG 39 4.468 16.069 2.156 260 H ARG 39 H ARG 39 5.367 9.610 -2.524 261 HA ARG 39 HA ARG 39 7.357 11.789 -2.474 262 1HB ARG 39 2HB ARG 39 6.138 10.607 0.071 263 2HB ARG 39 1HB ARG 39 7.527 11.675 0.031 264 1HG ARG 39 2HG ARG 39 6.044 13.421 -1.092 265 2HG ARG 39 1HG ARG 39 4.679 12.353 -0.799 266 1HD ARG 39 2HD ARG 39 5.360 12.367 1.683 267 2HD ARG 39 1HD ARG 39 6.447 13.694 1.272 268 HE ARG 39 HE ARG 39 3.817 14.238 0.251 269 1HH1 ARG 39 2HH1 ARG 39 3.409 13.218 3.090 270 2HH1 ARG 39 1HH1 ARG 39 3.444 14.696 3.992 271 1HH2 ARG 39 1HH2 ARG 39 4.874 16.503 1.351 272 2HH2 ARG 39 2HH2 ARG 39 4.296 16.606 2.982 273 H ASN 40 H ASN 40 6.491 8.701 -1.014 274 HA ASN 40 HA ASN 40 9.232 7.735 -0.910 275 1HB ASN 40 2HB ASN 40 6.553 6.351 -0.450 276 2HB ASN 40 1HB ASN 40 8.112 5.611 -0.112 277 1HD2 ASN 40 2HD2 ASN 40 8.575 7.377 2.905 278 2HD2 ASN 40 1HD2 ASN 40 9.221 6.270 1.794 279 H CYS 41 H CYS 41 9.625 5.459 -1.761 280 HA CYS 41 HA CYS 41 8.489 4.916 -4.425 281 1HB CYS 41 2HB CYS 41 11.443 5.508 -3.934 282 2HB CYS 41 1HB CYS 41 10.803 4.867 -5.427 283 H ASP 42 H ASP 42 8.132 2.801 -4.515 284 HA ASP 42 HA ASP 42 9.825 0.960 -2.899 285 1HB ASP 42 2HB ASP 42 7.335 1.372 -2.247 286 2HB ASP 42 1HB ASP 42 6.929 0.446 -3.677 287 HA PRO 43 HA PRO 43 10.466 -0.136 -7.347 288 1HB PRO 43 2HB PRO 43 13.096 -1.116 -6.682 289 2HB PRO 43 1HB PRO 43 12.671 0.307 -7.620 290 1HG PRO 43 2HG PRO 43 13.670 0.184 -4.886 291 2HG PRO 43 1HG PRO 43 13.399 1.610 -5.877 292 1HD PRO 43 2HD PRO 43 11.819 0.734 -3.643 293 2HD PRO 43 1HD PRO 43 11.469 2.089 -4.730 294 NH1 ARG 44 NH2 ARG 44 10.965 -1.075 -1.683 295 NH2 ARG 44 NH1 ARG 44 10.028 -2.567 -0.225 296 H ARG 44 H ARG 44 10.635 -1.892 -4.410 297 HA ARG 44 HA ARG 44 11.045 -4.517 -5.549 298 1HB ARG 44 2HB ARG 44 9.874 -3.609 -2.886 299 2HB ARG 44 1HB ARG 44 10.157 -5.291 -3.293 300 1HG ARG 44 2HG ARG 44 12.541 -4.932 -3.551 301 2HG ARG 44 1HG ARG 44 12.363 -3.194 -3.427 302 1HD ARG 44 2HD ARG 44 11.326 -4.813 -1.104 303 2HD ARG 44 1HD ARG 44 13.068 -4.710 -1.302 304 HE ARG 44 HE ARG 44 12.953 -2.483 -0.606 305 1HH1 ARG 44 1HH2 ARG 44 11.752 -0.797 -2.233 306 2HH1 ARG 44 2HH2 ARG 44 10.132 -0.523 -1.687 307 1HH2 ARG 44 2HH1 ARG 44 10.115 -3.406 0.312 308 2HH2 ARG 44 1HH1 ARG 44 9.178 -2.043 -0.197 309 H ILE 45 H ILE 45 8.155 -2.652 -4.684 310 HA ILE 45 HA ILE 45 6.211 -4.643 -5.078 311 HB ILE 45 HB ILE 45 5.956 -2.190 -4.223 312 1HG1 ILE 45 2HG1 ILE 45 3.764 -3.139 -6.117 313 2HG1 ILE 45 1HG1 ILE 45 4.105 -3.945 -4.600 314 1HG2 ILE 45 2HG2 ILE 45 6.741 -1.364 -6.698 315 2HG2 ILE 45 1HG2 ILE 45 5.012 -1.407 -6.966 316 3HG2 ILE 45 3HG2 ILE 45 5.678 -0.415 -5.682 317 1HD1 ILE 45 1HD1 ILE 45 3.583 -0.955 -4.664 318 2HD1 ILE 45 3HD1 ILE 45 2.276 -2.118 -4.569 319 3HD1 ILE 45 2HD1 ILE 45 3.487 -2.057 -3.299 320 H ALA 46 H ALA 46 4.961 -5.271 -6.845 321 HA ALA 46 HA ALA 46 6.041 -4.586 -9.546 322 1HB ALA 46 1HB ALA 46 5.147 -7.298 -8.501 323 2HB ALA 46 3HB ALA 46 5.650 -6.965 -10.154 324 3HB ALA 46 2HB ALA 46 6.795 -6.788 -8.835 325 OH TYR 47 OH TYR 47 3.902 -11.074 -9.829 326 H TYR 47 H TYR 47 3.289 -5.708 -7.667 327 HA TYR 47 HA TYR 47 1.414 -4.098 -9.125 328 1HB TYR 47 2HB TYR 47 0.126 -6.251 -10.075 329 2HB TYR 47 1HB TYR 47 1.453 -5.578 -10.986 330 HD1 TYR 47 HD1 TYR 47 0.753 -8.176 -8.362 331 HD2 TYR 47 HD2 TYR 47 3.249 -6.967 -11.597 332 HE1 TYR 47 HE1 TYR 47 1.923 -10.324 -8.273 333 HE2 TYR 47 HE2 TYR 47 4.413 -9.115 -11.501 334 HH TYR 47 HH TYR 47 4.192 -11.295 -10.717 335 H GLY 48 H GLY 48 -0.925 -5.311 -8.741 336 1HA GLY 48 2HA GLY 48 -0.986 -6.016 -5.826 337 2HA GLY 48 1HA GLY 48 -2.171 -4.953 -6.581 338 H ILE 49 H ILE 49 -1.587 -8.055 -5.604 339 HA ILE 49 HA ILE 49 -3.068 -9.474 -7.694 340 HB ILE 49 HB ILE 49 -2.164 -10.297 -4.882 341 1HG1 ILE 49 2HG1 ILE 49 -0.222 -9.894 -6.323 342 2HG1 ILE 49 1HG1 ILE 49 -0.407 -11.615 -6.087 343 1HG2 ILE 49 3HG2 ILE 49 -3.603 -11.844 -7.054 344 2HG2 ILE 49 2HG2 ILE 49 -2.515 -12.686 -5.962 345 3HG2 ILE 49 1HG2 ILE 49 -3.902 -11.823 -5.326 346 1HD1 ILE 49 2HD1 ILE 49 -1.791 -11.504 -8.365 347 2HD1 ILE 49 1HD1 ILE 49 -0.916 -9.996 -8.580 348 3HD1 ILE 49 3HD1 ILE 49 -0.040 -11.506 -8.399 349 H CYS 50 H CYS 50 -4.945 -8.380 -7.813 350 HA CYS 50 HA CYS 50 -6.692 -7.942 -5.517 351 1HB CYS 50 2HB CYS 50 -7.671 -7.675 -8.342 352 2HB CYS 50 1HB CYS 50 -7.969 -6.645 -6.972 353 HA PRO 51 HA PRO 51 -9.021 -11.735 -5.858 354 1HB PRO 51 2HB PRO 51 -11.623 -10.568 -5.455 355 2HB PRO 51 1HB PRO 51 -10.610 -11.371 -4.266 356 1HG PRO 51 2HG PRO 51 -11.137 -8.516 -4.554 357 2HG PRO 51 1HG PRO 51 -10.275 -9.335 -3.260 358 1HD PRO 51 2HD PRO 51 -9.141 -7.717 -5.356 359 2HD PRO 51 1HD PRO 51 -8.256 -8.633 -4.122 360 H LEU 52 H LEU 52 -9.915 -8.903 -7.607 361 HA LEU 52 HA LEU 52 -11.556 -10.279 -9.603 362 1HB LEU 52 2HB LEU 52 -10.440 -7.450 -9.362 363 2HB LEU 52 1HB LEU 52 -11.337 -7.967 -10.769 364 HG LEU 52 HG LEU 52 -12.811 -6.777 -9.206 365 1HD1 LEU 52 1HD1 LEU 52 -13.648 -8.813 -10.556 366 2HD1 LEU 52 3HD1 LEU 52 -13.633 -9.692 -9.036 367 3HD1 LEU 52 2HD1 LEU 52 -14.648 -8.273 -9.220 368 1HD2 LEU 52 3HD2 LEU 52 -11.476 -7.508 -7.105 369 2HD2 LEU 52 2HD2 LEU 52 -13.221 -7.398 -6.959 370 3HD2 LEU 52 1HD2 LEU 52 -12.456 -8.966 -7.137 371 H ALA 53 H ALA 53 -8.281 -9.210 -9.204 372 HA ALA 53 HA ALA 53 -7.297 -10.924 -11.329 373 1HB ALA 53 3HB ALA 53 -7.330 -7.899 -11.689 374 2HB ALA 53 2HB ALA 53 -6.227 -8.931 -12.588 375 3HB ALA 53 1HB ALA 53 -7.963 -9.108 -12.792 Start of MODEL 2 Raw file had 375 H/Q atoms Start of MODEL 2 1 1H ASP 1 3H ASP 1 13.339 6.835 -12.352 2 2H ASP 1 2H ASP 1 14.524 5.641 -12.120 3 3H ASP 1 1H ASP 1 13.770 5.808 -13.633 4 HA ASP 1 HA ASP 1 12.856 3.919 -12.534 5 1HB ASP 1 2HB ASP 1 13.421 4.799 -10.189 6 2HB ASP 1 1HB ASP 1 12.008 5.835 -10.306 7 NH1 ARG 2 NH1 ARG 2 5.646 6.773 -18.514 8 NH2 ARG 2 NH2 ARG 2 4.998 7.374 -16.409 9 H ARG 2 H ARG 2 10.575 3.457 -12.435 10 HA ARG 2 HA ARG 2 8.755 5.586 -13.445 11 1HB ARG 2 2HB ARG 2 9.819 3.337 -14.986 12 2HB ARG 2 1HB ARG 2 8.091 3.135 -14.818 13 1HG ARG 2 2HG ARG 2 9.308 5.790 -15.686 14 2HG ARG 2 1HG ARG 2 8.934 4.522 -16.836 15 1HD ARG 2 2HD ARG 2 6.568 4.574 -16.263 16 2HD ARG 2 1HD ARG 2 6.860 5.649 -14.897 17 HE ARG 2 HE ARG 2 7.858 7.077 -17.030 18 1HH1 ARG 2 2HH1 ARG 2 6.353 6.412 -19.122 19 2HH1 ARG 2 1HH1 ARG 2 4.754 7.034 -18.882 20 1HH2 ARG 2 1HH2 ARG 2 5.219 7.462 -15.438 21 2HH2 ARG 2 2HH2 ARG 2 4.096 7.645 -16.744 22 H ILE 3 H ILE 3 9.298 2.592 -11.818 23 HA ILE 3 HA ILE 3 6.493 2.143 -11.114 24 HB ILE 3 HB ILE 3 8.008 0.250 -11.606 25 1HG1 ILE 3 2HG1 ILE 3 7.731 -1.143 -9.538 26 2HG1 ILE 3 1HG1 ILE 3 7.213 0.270 -8.651 27 1HG2 ILE 3 2HG2 ILE 3 9.771 1.380 -9.415 28 2HG2 ILE 3 1HG2 ILE 3 9.905 -0.279 -9.971 29 3HG2 ILE 3 3HG2 ILE 3 10.175 1.042 -11.083 30 1HD1 ILE 3 2HD1 ILE 3 5.885 -0.654 -11.223 31 2HD1 ILE 3 1HD1 ILE 3 5.335 -1.122 -9.619 32 3HD1 ILE 3 3HD1 ILE 3 5.294 0.567 -10.106 33 H CYS 4 H CYS 4 6.759 4.512 -10.348 34 HA CYS 4 HA CYS 4 7.878 4.778 -7.657 35 1HB CYS 4 2HB CYS 4 6.879 6.592 -9.810 36 2HB CYS 4 1HB CYS 4 6.769 7.214 -8.182 37 H THR 5 H THR 5 5.804 3.003 -7.908 38 HA THR 5 HA THR 5 3.402 4.198 -6.648 39 HB THR 5 HB THR 5 2.648 1.652 -6.729 40 HG1 THR 5 HG1 THR 5 3.991 0.470 -8.121 41 1HG2 THR 5 1HG2 THR 5 3.461 3.046 -9.337 42 2HG2 THR 5 3HG2 THR 5 2.293 1.737 -9.195 43 3HG2 THR 5 2HG2 THR 5 1.939 3.308 -8.498 44 H ASN 6 H ASN 6 2.527 2.821 -4.781 45 HA ASN 6 HA ASN 6 4.493 1.617 -2.980 46 1HB ASN 6 2HB ASN 6 3.917 3.385 -1.133 47 2HB ASN 6 1HB ASN 6 5.127 3.786 -2.333 48 1HD2 ASN 6 2HD2 ASN 6 3.371 6.677 -3.217 49 2HD2 ASN 6 1HD2 ASN 6 4.859 5.884 -3.001 50 H CYS 7 H CYS 7 3.529 1.041 -0.898 51 HA CYS 7 HA CYS 7 1.158 -0.443 -1.110 52 1HB CYS 7 2HB CYS 7 2.683 -1.152 0.485 53 2HB CYS 7 1HB CYS 7 2.918 0.450 1.124 54 H CYS 8 H CYS 8 1.454 2.818 -0.700 55 HA CYS 8 HA CYS 8 -0.995 3.277 0.840 56 1HB CYS 8 2HB CYS 8 0.866 4.585 1.315 57 2HB CYS 8 1HB CYS 8 1.216 4.888 -0.332 58 H ALA 9 H ALA 9 0.170 4.529 -2.195 59 HA ALA 9 HA ALA 9 -2.175 5.602 -3.225 60 1HB ALA 9 3HB ALA 9 0.075 6.123 -4.017 61 2HB ALA 9 2HB ALA 9 0.191 4.545 -4.778 62 3HB ALA 9 1HB ALA 9 -0.982 5.718 -5.355 63 H GLY 10 H GLY 10 -1.052 2.317 -3.927 64 1HA GLY 10 2HA GLY 10 -2.212 1.288 -6.014 65 2HA GLY 10 1HA GLY 10 -2.479 0.472 -4.511 66 H THR 11 H THR 11 -4.502 0.191 -3.797 67 HA THR 11 HA THR 11 -6.791 1.770 -4.392 68 HB THR 11 HB THR 11 -7.825 -0.333 -5.912 69 HG1 THR 11 HG1 THR 11 -5.374 -0.879 -5.821 70 1HG2 THR 11 1HG2 THR 11 -7.203 2.387 -6.476 71 2HG2 THR 11 3HG2 THR 11 -6.379 1.476 -7.729 72 3HG2 THR 11 2HG2 THR 11 -8.106 1.289 -7.498 73 H LYS 12 H LYS 12 -7.908 1.431 -2.635 74 HA LYS 12 HA LYS 12 -7.774 -0.651 -0.844 75 1HB LYS 12 2HB LYS 12 -9.580 1.567 -1.351 76 2HB LYS 12 1HB LYS 12 -10.550 0.167 -0.969 77 1HG LYS 12 2HG LYS 12 -9.055 -0.185 1.086 78 2HG LYS 12 1HG LYS 12 -8.337 1.372 0.722 79 1HD LYS 12 2HD LYS 12 -10.044 1.958 2.237 80 2HD LYS 12 1HD LYS 12 -10.804 2.260 0.686 81 1HE LYS 12 2HE LYS 12 -11.742 -0.153 0.843 82 2HE LYS 12 1HE LYS 12 -11.224 -0.122 2.521 83 1HZ LYS 12 2HZ LYS 12 -12.651 2.233 1.829 84 2HZ LYS 12 1HZ LYS 12 -13.566 0.842 1.503 85 3HZ LYS 12 3HZ LYS 12 -12.950 1.111 3.063 86 H GLY 13 H GLY 13 -7.919 -2.721 -1.197 87 1HA GLY 13 2HA GLY 13 -9.686 -4.534 -1.468 88 2HA GLY 13 1HA GLY 13 -10.017 -3.819 -3.040 89 H CYS 14 H CYS 14 -7.201 -3.254 -3.668 90 HA CYS 14 HA CYS 14 -6.499 -5.922 -4.654 91 1HB CYS 14 2HB CYS 14 -5.184 -3.194 -4.880 92 2HB CYS 14 1HB CYS 14 -4.516 -4.622 -5.618 93 H LYS 15 H LYS 15 -3.889 -6.303 -4.453 94 HA LYS 15 HA LYS 15 -3.098 -5.857 -1.608 95 1HB LYS 15 2HB LYS 15 -3.328 -8.525 -3.047 96 2HB LYS 15 1HB LYS 15 -2.283 -8.325 -1.661 97 1HG LYS 15 2HG LYS 15 -4.017 -8.027 -0.166 98 2HG LYS 15 1HG LYS 15 -5.125 -7.373 -1.352 99 1HD LYS 15 2HD LYS 15 -5.424 -9.605 -2.358 100 2HD LYS 15 1HD LYS 15 -4.258 -10.281 -1.231 101 1HE LYS 15 2HE LYS 15 -6.276 -10.760 -0.127 102 2HE LYS 15 1HE LYS 15 -5.848 -9.233 0.622 103 1HZ LYS 15 2HZ LYS 15 -7.240 -8.352 -1.467 104 2HZ LYS 15 1HZ LYS 15 -7.975 -9.862 -1.240 105 3HZ LYS 15 3HZ LYS 15 -7.934 -8.738 0.029 106 OH TYR 16 OH TYR 16 -2.355 0.810 -2.177 107 H TYR 16 H TYR 16 -1.356 -4.663 -1.847 108 HA TYR 16 HA TYR 16 0.448 -4.640 -4.046 109 1HB TYR 16 2HB TYR 16 1.185 -4.033 -1.158 110 2HB TYR 16 1HB TYR 16 2.021 -3.459 -2.586 111 HD1 TYR 16 HD1 TYR 16 1.020 -1.654 -3.974 112 HD2 TYR 16 HD2 TYR 16 -0.950 -3.104 -0.494 113 HE1 TYR 16 HE1 TYR 16 -0.431 0.308 -3.975 114 HE2 TYR 16 HE2 TYR 16 -2.392 -1.125 -0.502 115 HH TYR 16 HH TYR 16 -1.798 1.586 -2.267 116 H PHE 17 H PHE 17 2.037 -6.015 -4.656 117 HA PHE 17 HA PHE 17 3.288 -7.807 -2.682 118 1HB PHE 17 2HB PHE 17 1.602 -9.210 -3.274 119 2HB PHE 17 1HB PHE 17 1.402 -8.561 -4.889 120 HD1 PHE 17 HD2 PHE 17 3.338 -9.105 -6.564 121 HD2 PHE 17 HD1 PHE 17 2.655 -11.267 -2.962 122 HE1 PHE 17 HE2 PHE 17 4.579 -10.998 -7.456 123 HE2 PHE 17 HE1 PHE 17 3.894 -13.156 -3.839 124 HZ PHE 17 HZ PHE 17 4.878 -13.031 -6.127 125 H SER 18 H SER 18 5.146 -8.810 -3.394 126 HA SER 18 HA SER 18 6.646 -7.321 -5.476 127 1HB SER 18 2HB SER 18 7.417 -7.212 -3.045 128 2HB SER 18 1HB SER 18 7.852 -8.915 -3.197 129 HG SER 18 HG SER 18 8.907 -7.954 -5.318 130 H ASP 19 H ASP 19 7.237 -8.338 -7.133 131 HA ASP 19 HA ASP 19 6.554 -10.673 -8.270 132 1HB ASP 19 2HB ASP 19 8.503 -10.405 -9.779 133 2HB ASP 19 1HB ASP 19 7.673 -8.894 -9.494 134 H ASP 20 H ASP 20 9.313 -10.479 -6.107 135 HA ASP 20 HA ASP 20 10.616 -12.891 -6.818 136 1HB ASP 20 2HB ASP 20 11.481 -12.845 -4.430 137 2HB ASP 20 1HB ASP 20 11.679 -11.332 -5.296 138 H GLY 21 H GLY 21 7.697 -12.385 -5.024 139 1HA GLY 21 2HA GLY 21 6.158 -14.397 -5.107 140 2HA GLY 21 1HA GLY 21 7.504 -15.320 -4.466 141 H THR 22 H THR 22 6.624 -12.051 -3.389 142 HA THR 22 HA THR 22 5.534 -13.215 -0.884 143 HB THR 22 HB THR 22 7.717 -11.127 -0.983 144 HG1 THR 22 HG1 THR 22 8.741 -12.878 -1.364 145 1HG2 THR 22 1HG2 THR 22 6.451 -12.789 1.314 146 2HG2 THR 22 3HG2 THR 22 7.869 -11.776 1.528 147 3HG2 THR 22 2HG2 THR 22 6.317 -11.047 1.161 148 H PHE 23 H PHE 23 3.950 -12.112 0.033 149 HA PHE 23 HA PHE 23 2.697 -9.905 -1.344 150 1HB PHE 23 2HB PHE 23 1.279 -11.453 -0.284 151 2HB PHE 23 1HB PHE 23 2.280 -11.562 1.127 152 HD1 PHE 23 HD1 PHE 23 2.206 -9.788 2.877 153 HD2 PHE 23 HD2 PHE 23 -0.441 -9.671 -0.463 154 HE1 PHE 23 HE1 PHE 23 0.801 -8.156 4.045 155 HE2 PHE 23 HE2 PHE 23 -1.842 -8.038 0.716 156 HZ PHE 23 HZ PHE 23 -1.220 -7.282 2.974 157 H VAL 24 H VAL 24 2.769 -7.761 -0.789 158 HA VAL 24 HA VAL 24 4.885 -6.925 1.119 159 HB VAL 24 HB VAL 24 3.519 -5.424 -1.170 160 1HG1 VAL 24 1HG1 VAL 24 5.775 -4.663 0.709 161 2HG1 VAL 24 3HG1 VAL 24 5.575 -3.903 -0.857 162 3HG1 VAL 24 2HG1 VAL 24 4.311 -3.751 0.348 163 1HG2 VAL 24 3HG2 VAL 24 5.152 -7.439 -1.664 164 2HG2 VAL 24 2HG2 VAL 24 5.439 -5.918 -2.483 165 3HG2 VAL 24 1HG2 VAL 24 6.407 -6.365 -1.088 166 H CYS 25 H CYS 25 1.609 -5.981 0.152 167 HA CYS 25 HA CYS 25 0.705 -5.614 2.865 168 1HB CYS 25 2HB CYS 25 1.139 -3.521 3.284 169 2HB CYS 25 1HB CYS 25 2.145 -3.464 1.872 170 H GLU 26 H GLU 26 -1.452 -4.234 2.783 171 HA GLU 26 HA GLU 26 -3.059 -5.340 0.533 172 1HB GLU 26 2HB GLU 26 -3.579 -4.792 3.411 173 2HB GLU 26 1HB GLU 26 -4.926 -4.566 2.334 174 1HG GLU 26 2HG GLU 26 -4.698 -6.833 1.422 175 2HG GLU 26 1HG GLU 26 -3.308 -7.141 2.449 176 H GLY 27 H GLY 27 -4.574 -4.237 -0.449 177 1HA GLY 27 2HA GLY 27 -4.165 -1.626 -1.400 178 2HA GLY 27 1HA GLY 27 -5.715 -2.460 -1.457 179 H GLU 28 H GLU 28 -4.075 0.118 -0.110 180 HA GLU 28 HA GLU 28 -6.149 0.444 2.012 181 1HB GLU 28 2HB GLU 28 -3.199 1.060 1.961 182 2HB GLU 28 1HB GLU 28 -4.233 1.971 3.046 183 1HG GLU 28 2HG GLU 28 -4.833 0.079 4.316 184 2HG GLU 28 1HG GLU 28 -4.482 -1.048 3.024 185 H SER 29 H SER 29 -4.927 1.945 -0.795 186 HA SER 29 HA SER 29 -5.558 4.686 -0.157 187 1HB SER 29 2HB SER 29 -5.933 4.460 -2.952 188 2HB SER 29 1HB SER 29 -4.403 4.809 -2.156 189 HG SER 29 HG SER 29 -5.361 2.436 -3.214 190 H ASP 30 H ASP 30 -7.522 5.143 0.601 191 HA ASP 30 HA ASP 30 -9.933 3.867 -0.494 192 1HB ASP 30 2HB ASP 30 -9.779 4.161 1.935 193 2HB ASP 30 1HB ASP 30 -9.547 5.880 1.748 194 HA PRO 31 HA PRO 31 -10.437 7.422 -3.217 195 1HB PRO 31 2HB PRO 31 -12.889 6.670 -4.335 196 2HB PRO 31 1HB PRO 31 -11.319 6.090 -4.860 197 1HG PRO 31 2HG PRO 31 -13.385 4.673 -3.258 198 2HG PRO 31 1HG PRO 31 -12.112 3.996 -4.265 199 1HD PRO 31 2HD PRO 31 -12.097 4.186 -1.406 200 2HD PRO 31 1HD PRO 31 -10.732 3.723 -2.441 201 NH1 ARG 32 NH1 ARG 32 -15.563 6.310 -1.124 202 NH2 ARG 32 NH2 ARG 32 -16.004 7.683 -2.895 203 H ARG 32 H ARG 32 -10.775 8.298 -0.826 204 HA ARG 32 HA ARG 32 -12.717 10.294 -0.869 205 1HB ARG 32 2HB ARG 32 -13.782 7.759 0.052 206 2HB ARG 32 1HB ARG 32 -13.636 8.777 1.467 207 1HG ARG 32 2HG ARG 32 -14.923 10.531 0.442 208 2HG ARG 32 1HG ARG 32 -14.909 9.730 -1.115 209 1HD ARG 32 2HD ARG 32 -16.022 8.027 1.080 210 2HD ARG 32 1HD ARG 32 -16.949 9.484 0.762 211 HE ARG 32 HE ARG 32 -17.769 8.333 -1.087 212 1HH1 ARG 32 1HH1 ARG 32 -15.018 5.704 -1.704 213 2HH1 ARG 32 2HH1 ARG 32 -15.677 6.105 -0.152 214 1HH2 ARG 32 1HH2 ARG 32 -16.449 8.505 -3.250 215 2HH2 ARG 32 2HH2 ARG 32 -15.469 7.100 -3.505 216 H ASN 33 H ASN 33 -10.468 8.271 0.869 217 HA ASN 33 HA ASN 33 -10.165 10.278 3.019 218 1HB ASN 33 2HB ASN 33 -9.039 8.640 4.229 219 2HB ASN 33 1HB ASN 33 -9.991 7.606 3.192 220 1HD2 ASN 33 2HD2 ASN 33 -6.959 7.009 1.085 221 2HD2 ASN 33 1HD2 ASN 33 -8.474 7.697 0.784 222 HA PRO 34 HA PRO 34 -6.472 11.991 1.054 223 1HB PRO 34 2HB PRO 34 -5.269 13.103 3.315 224 2HB PRO 34 1HB PRO 34 -6.562 13.852 2.391 225 1HG PRO 34 2HG PRO 34 -6.713 12.535 5.056 226 2HG PRO 34 1HG PRO 34 -7.791 13.731 4.347 227 1HD PRO 34 2HD PRO 34 -8.264 10.894 4.526 228 2HD PRO 34 1HD PRO 34 -9.250 12.091 3.667 229 H LYS 35 H LYS 35 -5.933 9.610 0.743 230 HA LYS 35 HA LYS 35 -4.272 8.192 2.575 231 1HB LYS 35 2HB LYS 35 -3.537 6.920 0.449 232 2HB LYS 35 1HB LYS 35 -5.231 6.880 0.836 233 1HG LYS 35 2HG LYS 35 -4.861 9.197 -0.843 234 2HG LYS 35 1HG LYS 35 -3.866 7.943 -1.532 235 1HD LYS 35 2HD LYS 35 -5.635 6.699 -2.240 236 2HD LYS 35 1HD LYS 35 -6.590 6.979 -0.802 237 1HE LYS 35 2HE LYS 35 -7.705 8.048 -2.678 238 2HE LYS 35 1HE LYS 35 -7.042 9.330 -1.675 239 1HZ LYS 35 1HZ LYS 35 -5.730 8.193 -4.074 240 2HZ LYS 35 3HZ LYS 35 -6.596 9.655 -4.029 241 3HZ LYS 35 2HZ LYS 35 -5.160 9.487 -3.135 242 H ALA 36 H ALA 36 -2.613 9.320 3.386 243 HA ALA 36 HA ALA 36 -0.776 10.896 1.741 244 1HB ALA 36 3HB ALA 36 -0.604 10.030 4.661 245 2HB ALA 36 2HB ALA 36 0.430 11.229 3.893 246 3HB ALA 36 1HB ALA 36 -1.287 11.546 4.088 247 H CYS 37 H CYS 37 1.044 10.209 0.846 248 HA CYS 37 HA CYS 37 2.025 7.442 1.445 249 1HB CYS 37 2HB CYS 37 2.130 8.989 -1.150 250 2HB CYS 37 1HB CYS 37 2.764 7.386 -0.900 251 HA PRO 38 HA PRO 38 5.764 9.982 2.384 252 1HB PRO 38 2HB PRO 38 6.247 8.612 4.791 253 2HB PRO 38 1HB PRO 38 5.541 10.215 4.640 254 1HG PRO 38 2HG PRO 38 4.210 7.659 5.313 255 2HG PRO 38 1HG PRO 38 3.635 9.300 5.569 256 1HD PRO 38 2HD PRO 38 2.770 7.484 3.522 257 2HD PRO 38 1HD PRO 38 2.335 9.198 3.679 258 NH1 ARG 39 NH2 ARG 39 5.695 5.227 4.379 259 NH2 ARG 39 NH1 ARG 39 6.412 3.411 5.567 260 H ARG 39 H ARG 39 4.792 6.998 1.522 261 HA ARG 39 HA ARG 39 7.267 5.503 1.878 262 1HB ARG 39 2HB ARG 39 4.723 4.694 1.610 263 2HB ARG 39 1HB ARG 39 5.122 4.742 -0.089 264 1HG ARG 39 2HG ARG 39 5.793 2.563 0.334 265 2HG ARG 39 1HG ARG 39 7.296 3.349 0.763 266 1HD ARG 39 2HD ARG 39 5.071 2.692 2.759 267 2HD ARG 39 1HD ARG 39 6.515 1.717 2.515 268 HE ARG 39 HE ARG 39 7.818 3.819 3.176 269 1HH1 ARG 39 1HH2 ARG 39 5.647 5.715 3.508 270 2HH1 ARG 39 2HH2 ARG 39 5.261 5.612 5.193 271 1HH2 ARG 39 2HH1 ARG 39 6.903 2.540 5.585 272 2HH2 ARG 39 1HH1 ARG 39 5.991 3.764 6.402 273 H ASN 40 H ASN 40 5.916 7.583 -0.512 274 HA ASN 40 HA ASN 40 6.682 8.341 -2.593 275 1HB ASN 40 2HB ASN 40 9.343 7.585 -1.284 276 2HB ASN 40 1HB ASN 40 9.196 8.594 -2.713 277 1HD2 ASN 40 2HD2 ASN 40 8.937 11.436 -0.717 278 2HD2 ASN 40 1HD2 ASN 40 9.607 10.674 -2.079 279 H CYS 41 H CYS 41 8.826 7.525 -4.115 280 HA CYS 41 HA CYS 41 7.741 5.480 -5.701 281 1HB CYS 41 2HB CYS 41 10.621 6.431 -5.441 282 2HB CYS 41 1HB CYS 41 10.039 5.424 -6.749 283 H ASP 42 H ASP 42 7.695 3.315 -5.539 284 HA ASP 42 HA ASP 42 9.639 1.952 -3.737 285 1HB ASP 42 2HB ASP 42 7.150 2.258 -2.834 286 2HB ASP 42 1HB ASP 42 6.741 1.052 -4.027 287 HA PRO 43 HA PRO 43 9.854 -0.061 -7.869 288 1HB PRO 43 2HB PRO 43 12.709 -0.362 -7.340 289 2HB PRO 43 1HB PRO 43 11.932 0.533 -8.631 290 1HG PRO 43 2HG PRO 43 13.225 1.615 -6.304 291 2HG PRO 43 1HG PRO 43 12.377 2.517 -7.547 292 1HD PRO 43 2HD PRO 43 11.511 1.971 -4.824 293 2HD PRO 43 1HD PRO 43 10.691 2.963 -6.039 294 NH1 ARG 44 NH1 ARG 44 8.401 -2.350 -0.513 295 NH2 ARG 44 NH2 ARG 44 10.181 -1.123 0.217 296 H ARG 44 H ARG 44 10.640 -0.779 -4.657 297 HA ARG 44 HA ARG 44 11.544 -3.466 -4.840 298 1HB ARG 44 2HB ARG 44 11.257 -1.801 -2.776 299 2HB ARG 44 1HB ARG 44 9.681 -2.552 -2.648 300 1HG ARG 44 2HG ARG 44 10.597 -4.727 -2.265 301 2HG ARG 44 1HG ARG 44 12.208 -4.222 -2.745 302 1HD ARG 44 2HD ARG 44 12.216 -4.281 -0.331 303 2HD ARG 44 1HD ARG 44 12.175 -2.579 -0.757 304 HE ARG 44 HE ARG 44 10.043 -4.097 0.551 305 1HH1 ARG 44 2HH1 ARG 44 8.012 -3.239 -0.752 306 2HH1 ARG 44 1HH1 ARG 44 7.843 -1.522 -0.584 307 1HH2 ARG 44 1HH2 ARG 44 11.127 -1.085 0.535 308 2HH2 ARG 44 2HH2 ARG 44 9.640 -0.286 0.142 309 H ILE 45 H ILE 45 8.304 -2.084 -4.625 310 HA ILE 45 HA ILE 45 6.886 -4.587 -4.745 311 HB ILE 45 HB ILE 45 6.210 -1.644 -4.910 312 1HG1 ILE 45 2HG1 ILE 45 4.676 -3.864 -3.529 313 2HG1 ILE 45 1HG1 ILE 45 6.209 -3.320 -2.882 314 1HG2 ILE 45 3HG2 ILE 45 4.254 -3.772 -5.925 315 2HG2 ILE 45 2HG2 ILE 45 3.811 -2.124 -5.522 316 3HG2 ILE 45 1HG2 ILE 45 4.898 -2.428 -6.857 317 1HD1 ILE 45 2HD1 ILE 45 5.291 -0.948 -2.833 318 2HD1 ILE 45 1HD1 ILE 45 3.729 -1.594 -3.315 319 3HD1 ILE 45 3HD1 ILE 45 4.431 -2.052 -1.776 320 H ALA 46 H ALA 46 5.697 -5.397 -6.482 321 HA ALA 46 HA ALA 46 6.920 -4.852 -9.160 322 1HB ALA 46 1HB ALA 46 5.654 -7.348 -7.969 323 2HB ALA 46 3HB ALA 46 6.141 -7.205 -9.655 324 3HB ALA 46 2HB ALA 46 7.345 -7.087 -8.384 325 OH TYR 47 OH TYR 47 4.181 -10.991 -9.903 326 H TYR 47 H TYR 47 3.940 -5.687 -7.493 327 HA TYR 47 HA TYR 47 2.325 -3.838 -8.979 328 1HB TYR 47 2HB TYR 47 0.892 -5.815 -10.089 329 2HB TYR 47 1HB TYR 47 2.320 -5.235 -10.903 330 HD1 TYR 47 HD1 TYR 47 1.238 -7.867 -8.451 331 HD2 TYR 47 HD2 TYR 47 4.013 -6.766 -11.489 332 HE1 TYR 47 HE1 TYR 47 2.190 -10.121 -8.411 333 HE2 TYR 47 HE2 TYR 47 4.958 -9.019 -11.441 334 HH TYR 47 HH TYR 47 3.722 -11.506 -9.237 335 H GLY 48 H GLY 48 -0.135 -4.783 -8.766 336 1HA GLY 48 2HA GLY 48 -0.438 -5.575 -5.890 337 2HA GLY 48 1HA GLY 48 -1.488 -4.413 -6.698 338 H ILE 49 H ILE 49 -1.198 -7.580 -5.783 339 HA ILE 49 HA ILE 49 -2.643 -8.832 -7.997 340 HB ILE 49 HB ILE 49 -1.961 -9.756 -5.159 341 1HG1 ILE 49 2HG1 ILE 49 0.050 -9.480 -6.554 342 2HG1 ILE 49 1HG1 ILE 49 -0.246 -11.177 -6.266 343 1HG2 ILE 49 3HG2 ILE 49 -3.454 -11.162 -7.377 344 2HG2 ILE 49 2HG2 ILE 49 -2.445 -12.105 -6.293 345 3HG2 ILE 49 1HG2 ILE 49 -3.772 -11.157 -5.651 346 1HD1 ILE 49 1HD1 ILE 49 -1.558 -11.011 -8.611 347 2HD1 ILE 49 3HD1 ILE 49 -0.505 -9.622 -8.829 348 3HD1 ILE 49 2HD1 ILE 49 0.181 -11.214 -8.556 349 H CYS 50 H CYS 50 -4.578 -8.029 -8.303 350 HA CYS 50 HA CYS 50 -6.359 -7.305 -6.072 351 1HB CYS 50 2HB CYS 50 -6.807 -7.039 -9.039 352 2HB CYS 50 1HB CYS 50 -7.742 -6.275 -7.791 353 HA PRO 51 HA PRO 51 -8.477 -11.301 -6.605 354 1HB PRO 51 2HB PRO 51 -10.558 -10.475 -4.787 355 2HB PRO 51 1HB PRO 51 -9.235 -11.580 -4.467 356 1HG PRO 51 2HG PRO 51 -9.549 -8.853 -3.514 357 2HG PRO 51 1HG PRO 51 -8.282 -10.002 -3.113 358 1HD PRO 51 2HD PRO 51 -8.081 -7.687 -4.828 359 2HD PRO 51 1HD PRO 51 -6.799 -8.845 -4.432 360 H LEU 52 H LEU 52 -10.426 -8.432 -6.060 361 HA LEU 52 HA LEU 52 -11.853 -8.841 -8.663 362 1HB LEU 52 2HB LEU 52 -12.881 -8.213 -5.881 363 2HB LEU 52 1HB LEU 52 -13.687 -7.428 -7.216 364 HG LEU 52 HG LEU 52 -14.855 -9.493 -6.617 365 1HD1 LEU 52 2HD1 LEU 52 -14.574 -8.726 -9.096 366 2HD1 LEU 52 1HD1 LEU 52 -13.516 -10.116 -9.267 367 3HD1 LEU 52 3HD1 LEU 52 -15.190 -10.339 -8.795 368 1HD2 LEU 52 3HD2 LEU 52 -12.585 -10.626 -5.860 369 2HD2 LEU 52 2HD2 LEU 52 -13.900 -11.614 -6.463 370 3HD2 LEU 52 1HD2 LEU 52 -12.551 -11.222 -7.511 371 H ALA 53 H ALA 53 -11.031 -6.575 -6.124 372 HA ALA 53 HA ALA 53 -10.078 -4.566 -8.073 373 1HB ALA 53 3HB ALA 53 -12.557 -4.140 -7.651 374 2HB ALA 53 2HB ALA 53 -12.188 -3.913 -5.949 375 3HB ALA 53 1HB ALA 53 -11.536 -2.804 -7.147 Start of MODEL 3 Raw file had 375 H/Q atoms Start of MODEL 3 1 1H ASP 1 3H ASP 1 12.818 1.589 -8.608 2 2H ASP 1 2H ASP 1 14.040 1.608 -7.430 3 3H ASP 1 1H ASP 1 13.131 3.012 -7.734 4 HA ASP 1 HA ASP 1 15.270 3.244 -8.742 5 1HB ASP 1 2HB ASP 1 16.146 1.622 -10.307 6 2HB ASP 1 1HB ASP 1 15.564 0.676 -8.951 7 NH1 ARG 2 NH1 ARG 2 16.242 2.014 -14.086 8 NH2 ARG 2 NH2 ARG 2 16.673 3.213 -15.971 9 H ARG 2 H ARG 2 12.371 1.997 -10.199 10 HA ARG 2 HA ARG 2 12.077 4.408 -11.926 11 1HB ARG 2 2HB ARG 2 11.963 1.471 -12.735 12 2HB ARG 2 1HB ARG 2 11.073 2.678 -13.647 13 1HG ARG 2 2HG ARG 2 13.064 3.851 -14.274 14 2HG ARG 2 1HG ARG 2 14.042 3.009 -13.085 15 1HD ARG 2 2HD ARG 2 13.846 0.893 -14.330 16 2HD ARG 2 1HD ARG 2 12.679 1.614 -15.426 17 HE ARG 2 HE ARG 2 14.469 2.456 -16.641 18 1HH1 ARG 2 2HH1 ARG 2 15.618 1.477 -13.521 19 2HH1 ARG 2 1HH1 ARG 2 17.173 2.184 -13.766 20 1HH2 ARG 2 1HH2 ARG 2 16.362 3.578 -16.849 21 2HH2 ARG 2 2HH2 ARG 2 17.603 3.394 -15.655 22 H ILE 3 H ILE 3 10.612 1.383 -10.850 23 HA ILE 3 HA ILE 3 7.908 2.378 -10.838 24 HB ILE 3 HB ILE 3 8.365 0.000 -11.205 25 1HG1 ILE 3 2HG1 ILE 3 7.019 -1.085 -9.331 26 2HG1 ILE 3 1HG1 ILE 3 7.021 0.456 -8.508 27 1HG2 ILE 3 3HG2 ILE 3 10.356 0.279 -9.175 28 2HG2 ILE 3 2HG2 ILE 3 9.233 -0.957 -8.630 29 3HG2 ILE 3 1HG2 ILE 3 10.025 -1.113 -10.184 30 1HD1 ILE 3 3HD1 ILE 3 6.038 0.051 -11.363 31 2HD1 ILE 3 2HD1 ILE 3 4.984 0.090 -9.955 32 3HD1 ILE 3 1HD1 ILE 3 5.896 1.522 -10.413 33 H CYS 4 H CYS 4 8.165 4.269 -9.661 34 HA CYS 4 HA CYS 4 8.891 4.112 -6.813 35 1HB CYS 4 2HB CYS 4 8.631 6.268 -8.864 36 2HB CYS 4 1HB CYS 4 8.347 6.736 -7.206 37 H THR 5 H THR 5 6.694 2.708 -7.267 38 HA THR 5 HA THR 5 4.292 4.301 -6.580 39 HB THR 5 HB THR 5 3.242 1.851 -6.591 40 HG1 THR 5 HG1 THR 5 5.617 1.175 -6.447 41 1HG2 THR 5 1HG2 THR 5 4.649 2.946 -9.090 42 2HG2 THR 5 3HG2 THR 5 3.387 1.720 -9.104 43 3HG2 THR 5 2HG2 THR 5 3.017 3.357 -8.588 44 H ASN 6 H ASN 6 2.917 3.150 -4.809 45 HA ASN 6 HA ASN 6 4.463 2.053 -2.578 46 1HB ASN 6 2HB ASN 6 3.907 3.909 -0.999 47 2HB ASN 6 1HB ASN 6 4.953 4.429 -2.301 48 1HD2 ASN 6 2HD2 ASN 6 2.143 6.896 -1.817 49 2HD2 ASN 6 1HD2 ASN 6 3.285 6.214 -0.762 50 H CYS 7 H CYS 7 3.332 1.395 -0.850 51 HA CYS 7 HA CYS 7 0.847 0.129 -1.319 52 1HB CYS 7 2HB CYS 7 2.275 -0.852 0.248 53 2HB CYS 7 1HB CYS 7 2.587 0.654 1.064 54 H CYS 8 H CYS 8 1.610 3.194 0.121 55 HA CYS 8 HA CYS 8 -0.845 3.741 1.457 56 1HB CYS 8 2HB CYS 8 1.248 4.978 1.807 57 2HB CYS 8 1HB CYS 8 1.170 5.602 0.194 58 H ALA 9 H ALA 9 0.341 4.871 -1.620 59 HA ALA 9 HA ALA 9 -2.305 5.861 -2.452 60 1HB ALA 9 1HB ALA 9 0.078 6.863 -2.967 61 2HB ALA 9 3HB ALA 9 0.074 5.719 -4.302 62 3HB ALA 9 2HB ALA 9 -1.175 6.942 -4.192 63 H GLY 10 H GLY 10 -1.905 2.946 -2.064 64 1HA GLY 10 2HA GLY 10 -1.881 1.611 -4.594 65 2HA GLY 10 1HA GLY 10 -2.430 0.921 -3.076 66 H THR 11 H THR 11 -4.305 -0.005 -3.593 67 HA THR 11 HA THR 11 -6.607 1.649 -4.420 68 HB THR 11 HB THR 11 -7.242 -0.204 -6.173 69 HG1 THR 11 HG1 THR 11 -5.592 -1.588 -5.298 70 1HG2 THR 11 1HG2 THR 11 -6.161 2.108 -6.803 71 2HG2 THR 11 3HG2 THR 11 -4.634 1.243 -6.867 72 3HG2 THR 11 2HG2 THR 11 -5.942 0.799 -7.949 73 H LYS 12 H LYS 12 -8.066 1.301 -2.923 74 HA LYS 12 HA LYS 12 -8.244 -0.686 -1.023 75 1HB LYS 12 2HB LYS 12 -9.530 1.362 -0.946 76 2HB LYS 12 1HB LYS 12 -10.488 0.885 -2.330 77 1HG LYS 12 2HG LYS 12 -10.443 -1.058 -0.042 78 2HG LYS 12 1HG LYS 12 -11.142 0.493 0.344 79 1HD LYS 12 2HD LYS 12 -13.067 -0.025 -0.715 80 2HD LYS 12 1HD LYS 12 -12.230 -0.341 -2.218 81 1HE LYS 12 2HE LYS 12 -11.689 -2.658 -1.392 82 2HE LYS 12 1HE LYS 12 -12.623 -2.321 0.059 83 1HZ LYS 12 1HZ LYS 12 -14.260 -1.621 -2.019 84 2HZ LYS 12 3HZ LYS 12 -13.515 -3.059 -2.529 85 3HZ LYS 12 2HZ LYS 12 -14.368 -3.018 -1.061 86 H GLY 13 H GLY 13 -8.048 -2.734 -1.486 87 1HA GLY 13 2HA GLY 13 -9.660 -4.691 -1.830 88 2HA GLY 13 1HA GLY 13 -9.935 -4.029 -3.428 89 H CYS 14 H CYS 14 -7.023 -3.379 -3.812 90 HA CYS 14 HA CYS 14 -6.274 -6.076 -4.720 91 1HB CYS 14 2HB CYS 14 -4.999 -3.368 -5.085 92 2HB CYS 14 1HB CYS 14 -4.348 -4.837 -5.757 93 H LYS 15 H LYS 15 -4.190 -6.971 -4.378 94 HA LYS 15 HA LYS 15 -3.061 -6.362 -1.672 95 1HB LYS 15 2HB LYS 15 -2.997 -9.000 -3.199 96 2HB LYS 15 1HB LYS 15 -2.439 -8.732 -1.566 97 1HG LYS 15 2HG LYS 15 -4.996 -7.782 -1.313 98 2HG LYS 15 1HG LYS 15 -5.247 -8.925 -2.614 99 1HD LYS 15 2HD LYS 15 -4.502 -10.778 -1.279 100 2HD LYS 15 1HD LYS 15 -3.798 -9.726 -0.063 101 1HE LYS 15 2HE LYS 15 -5.972 -10.637 0.720 102 2HE LYS 15 1HE LYS 15 -6.059 -8.892 0.553 103 1HZ LYS 15 3HZ LYS 15 -6.919 -10.740 -1.589 104 2HZ LYS 15 2HZ LYS 15 -7.962 -10.178 -0.371 105 3HZ LYS 15 1HZ LYS 15 -7.244 -9.078 -1.447 106 OH TYR 16 OH TYR 16 -2.536 -0.099 -6.229 107 H TYR 16 H TYR 16 -1.616 -4.857 -2.355 108 HA TYR 16 HA TYR 16 0.152 -4.995 -4.567 109 1HB TYR 16 2HB TYR 16 0.186 -3.519 -1.906 110 2HB TYR 16 1HB TYR 16 1.556 -3.384 -3.010 111 HD1 TYR 16 HD2 TYR 16 -2.183 -3.168 -2.941 112 HD2 TYR 16 HD1 TYR 16 1.391 -1.908 -4.889 113 HE1 TYR 16 HE2 TYR 16 -3.485 -1.673 -4.356 114 HE2 TYR 16 HE1 TYR 16 0.077 -0.406 -6.307 115 HH TYR 16 HH TYR 16 -3.453 -0.365 -6.156 116 H PHE 17 H PHE 17 1.770 -6.269 -4.967 117 HA PHE 17 HA PHE 17 3.313 -7.530 -2.791 118 1HB PHE 17 2HB PHE 17 1.857 -9.223 -3.125 119 2HB PHE 17 1HB PHE 17 1.417 -8.747 -4.741 120 HD1 PHE 17 HD2 PHE 17 3.462 -9.065 -6.495 121 HD2 PHE 17 HD1 PHE 17 2.885 -11.287 -2.906 122 HE1 PHE 17 HE2 PHE 17 4.762 -10.892 -7.414 123 HE2 PHE 17 HE1 PHE 17 4.181 -13.120 -3.822 124 HZ PHE 17 HZ PHE 17 5.136 -12.928 -6.122 125 H SER 18 H SER 18 5.308 -8.395 -3.387 126 HA SER 18 HA SER 18 6.634 -6.962 -5.577 127 1HB SER 18 2HB SER 18 8.645 -7.311 -4.231 128 2HB SER 18 1HB SER 18 7.383 -6.635 -3.208 129 HG SER 18 HG SER 18 6.853 -8.933 -2.796 130 H ASP 19 H ASP 19 7.433 -7.927 -7.160 131 HA ASP 19 HA ASP 19 6.900 -10.299 -8.316 132 1HB ASP 19 2HB ASP 19 9.098 -9.979 -9.626 133 2HB ASP 19 1HB ASP 19 7.978 -8.642 -9.645 134 H ASP 20 H ASP 20 9.504 -9.990 -6.002 135 HA ASP 20 HA ASP 20 10.971 -12.340 -6.597 136 1HB ASP 20 2HB ASP 20 11.601 -12.229 -4.098 137 2HB ASP 20 1HB ASP 20 11.905 -10.779 -5.040 138 H GLY 21 H GLY 21 7.944 -11.957 -4.935 139 1HA GLY 21 2HA GLY 21 6.464 -13.993 -5.075 140 2HA GLY 21 1HA GLY 21 7.812 -14.905 -4.428 141 H THR 22 H THR 22 6.860 -11.654 -3.343 142 HA THR 22 HA THR 22 5.753 -12.864 -0.864 143 HB THR 22 HB THR 22 7.871 -10.703 -0.925 144 HG1 THR 22 HG1 THR 22 8.897 -12.397 -1.382 145 1HG2 THR 22 2HG2 THR 22 6.667 -12.433 1.346 146 2HG2 THR 22 1HG2 THR 22 8.060 -11.388 1.566 147 3HG2 THR 22 3HG2 THR 22 6.490 -10.691 1.217 148 H PHE 23 H PHE 23 4.124 -11.817 0.020 149 HA PHE 23 HA PHE 23 2.841 -9.670 -1.407 150 1HB PHE 23 2HB PHE 23 1.457 -11.259 -0.325 151 2HB PHE 23 1HB PHE 23 2.425 -11.251 1.116 152 HD1 PHE 23 HD2 PHE 23 -0.222 -9.454 -0.736 153 HD2 PHE 23 HD1 PHE 23 2.116 -9.510 2.830 154 HE1 PHE 23 HE2 PHE 23 -1.742 -7.827 0.297 155 HE2 PHE 23 HE1 PHE 23 0.593 -7.885 3.852 156 HZ PHE 23 HZ PHE 23 -1.338 -7.042 2.588 157 H VAL 24 H VAL 24 2.771 -7.486 -0.828 158 HA VAL 24 HA VAL 24 4.851 -6.586 1.106 159 HB VAL 24 HB VAL 24 3.565 -5.197 -1.293 160 1HG1 VAL 24 2HG1 VAL 24 5.803 -4.278 0.554 161 2HG1 VAL 24 1HG1 VAL 24 5.441 -3.547 -1.001 162 3HG1 VAL 24 3HG1 VAL 24 4.254 -3.479 0.291 163 1HG2 VAL 24 3HG2 VAL 24 5.221 -7.161 -1.697 164 2HG2 VAL 24 2HG2 VAL 24 5.606 -5.629 -2.456 165 3HG2 VAL 24 1HG2 VAL 24 6.446 -6.125 -0.995 166 H CYS 25 H CYS 25 1.623 -5.805 -0.040 167 HA CYS 25 HA CYS 25 0.470 -5.400 2.542 168 1HB CYS 25 2HB CYS 25 0.885 -3.294 3.023 169 2HB CYS 25 1HB CYS 25 1.962 -3.214 1.664 170 H GLU 26 H GLU 26 -1.615 -3.976 2.214 171 HA GLU 26 HA GLU 26 -2.951 -4.822 -0.330 172 1HB GLU 26 2HB GLU 26 -3.769 -4.883 2.542 173 2HB GLU 26 1HB GLU 26 -5.010 -4.324 1.451 174 1HG GLU 26 2HG GLU 26 -5.354 -6.352 0.486 175 2HG GLU 26 1HG GLU 26 -3.648 -6.743 0.414 176 H GLY 27 H GLY 27 -3.642 -3.262 -1.566 177 1HA GLY 27 2HA GLY 27 -3.056 -0.553 -1.312 178 2HA GLY 27 1HA GLY 27 -4.362 -1.190 -2.318 179 H GLU 28 H GLU 28 -3.650 0.722 0.288 180 HA GLU 28 HA GLU 28 -6.287 0.446 1.592 181 1HB GLU 28 2HB GLU 28 -3.710 0.957 2.562 182 2HB GLU 28 1HB GLU 28 -4.468 2.527 2.661 183 1HG GLU 28 2HG GLU 28 -5.651 -0.046 3.807 184 2HG GLU 28 1HG GLU 28 -4.781 1.155 4.741 185 H SER 29 H SER 29 -5.268 2.193 -1.014 186 HA SER 29 HA SER 29 -6.225 4.820 -0.459 187 1HB SER 29 2HB SER 29 -5.978 3.252 -3.048 188 2HB SER 29 1HB SER 29 -6.325 4.980 -2.972 189 HG SER 29 HG SER 29 -4.066 4.462 -3.080 190 H ASP 30 H ASP 30 -8.167 5.018 0.398 191 HA ASP 30 HA ASP 30 -10.458 3.447 -0.386 192 1HB ASP 30 2HB ASP 30 -10.667 3.953 1.830 193 2HB ASP 30 1HB ASP 30 -9.798 5.459 1.712 194 HA PRO 31 HA PRO 31 -11.902 6.248 -3.585 195 1HB PRO 31 2HB PRO 31 -14.532 5.212 -3.685 196 2HB PRO 31 1HB PRO 31 -13.159 4.659 -4.634 197 1HG PRO 31 2HG PRO 31 -14.439 3.358 -2.307 198 2HG PRO 31 1HG PRO 31 -13.373 2.653 -3.513 199 1HD PRO 31 2HD PRO 31 -12.672 3.356 -0.833 200 2HD PRO 31 1HD PRO 31 -11.559 2.861 -2.121 201 NH1 ARG 32 NH1 ARG 32 -16.405 5.768 0.396 202 NH2 ARG 32 NH2 ARG 32 -17.887 6.188 2.082 203 H ARG 32 H ARG 32 -11.728 7.997 -2.284 204 HA ARG 32 HA ARG 32 -13.812 9.726 -1.900 205 1HB ARG 32 2HB ARG 32 -13.824 7.758 0.288 206 2HB ARG 32 1HB ARG 32 -13.360 9.312 0.947 207 1HG ARG 32 2HG ARG 32 -15.328 10.362 0.012 208 2HG ARG 32 1HG ARG 32 -15.742 8.911 -0.881 209 1HD ARG 32 2HD ARG 32 -15.456 8.237 1.954 210 2HD ARG 32 1HD ARG 32 -16.554 9.595 1.775 211 HE ARG 32 HE ARG 32 -17.880 8.206 0.194 212 1HH1 ARG 32 2HH1 ARG 32 -15.846 6.107 -0.358 213 2HH1 ARG 32 1HH1 ARG 32 -16.393 4.795 0.628 214 1HH2 ARG 32 1HH2 ARG 32 -18.445 6.849 2.586 215 2HH2 ARG 32 2HH2 ARG 32 -17.894 5.223 2.343 216 H ASN 33 H ASN 33 -10.916 8.500 -0.269 217 HA ASN 33 HA ASN 33 -9.930 11.225 0.198 218 1HB ASN 33 2HB ASN 33 -8.181 10.205 1.475 219 2HB ASN 33 1HB ASN 33 -9.591 9.217 1.794 220 1HD2 ASN 33 2HD2 ASN 33 -6.430 7.628 -0.249 221 2HD2 ASN 33 1HD2 ASN 33 -6.515 9.304 0.008 222 HA PRO 34 HA PRO 34 -7.698 10.970 -3.750 223 1HB PRO 34 2HB PRO 34 -6.493 13.470 -3.628 224 2HB PRO 34 1HB PRO 34 -8.154 13.195 -4.128 225 1HG PRO 34 2HG PRO 34 -7.150 14.284 -1.533 226 2HG PRO 34 1HG PRO 34 -8.691 14.568 -2.332 227 1HD PRO 34 2HD PRO 34 -8.239 12.757 -0.141 228 2HD PRO 34 1HD PRO 34 -9.706 12.888 -1.127 229 H LYS 35 H LYS 35 -6.605 9.293 -2.276 230 HA LYS 35 HA LYS 35 -4.740 8.446 -1.083 231 1HB LYS 35 2HB LYS 35 -2.787 8.410 -2.842 232 2HB LYS 35 1HB LYS 35 -4.296 7.607 -3.201 233 1HG LYS 35 2HG LYS 35 -5.039 9.457 -4.621 234 2HG LYS 35 1HG LYS 35 -3.678 10.445 -4.128 235 1HD LYS 35 2HD LYS 35 -3.057 9.591 -6.253 236 2HD LYS 35 1HD LYS 35 -2.154 8.618 -5.115 237 1HE LYS 35 2HE LYS 35 -4.301 7.003 -5.287 238 2HE LYS 35 1HE LYS 35 -4.553 7.863 -6.798 239 1HZ LYS 35 1HZ LYS 35 -1.891 7.235 -6.782 240 2HZ LYS 35 3HZ LYS 35 -2.656 5.856 -6.154 241 3HZ LYS 35 2HZ LYS 35 -3.116 6.465 -7.672 242 H ALA 36 H ALA 36 -4.419 9.847 0.626 243 HA ALA 36 HA ALA 36 -2.677 12.179 0.408 244 1HB ALA 36 3HB ALA 36 -3.834 10.717 2.817 245 2HB ALA 36 2HB ALA 36 -2.961 12.240 2.906 246 3HB ALA 36 1HB ALA 36 -4.493 12.154 2.053 247 H CYS 37 H CYS 37 -0.836 11.336 -0.452 248 HA CYS 37 HA CYS 37 1.065 10.176 1.479 249 1HB CYS 37 2HB CYS 37 1.002 8.998 -1.292 250 2HB CYS 37 1HB CYS 37 1.668 8.319 0.168 251 HA PRO 38 HA PRO 38 3.670 13.151 -0.645 252 1HB PRO 38 2HB PRO 38 6.121 11.644 -0.192 253 2HB PRO 38 1HB PRO 38 5.561 13.087 0.632 254 1HG PRO 38 2HG PRO 38 5.636 10.424 1.700 255 2HG PRO 38 1HG PRO 38 4.987 11.859 2.473 256 1HD PRO 38 2HD PRO 38 3.493 9.624 1.305 257 2HD PRO 38 1HD PRO 38 2.881 10.993 2.250 258 NH1 ARG 39 NH2 ARG 39 6.770 8.382 -8.350 259 NH2 ARG 39 NH1 ARG 39 8.901 9.094 -8.751 260 H ARG 39 H ARG 39 5.272 10.058 -1.167 261 HA ARG 39 HA ARG 39 4.348 9.732 -3.901 262 1HB ARG 39 2HB ARG 39 6.174 11.522 -4.112 263 2HB ARG 39 1HB ARG 39 7.323 10.372 -3.455 264 1HG ARG 39 2HG ARG 39 6.824 8.802 -5.339 265 2HG ARG 39 1HG ARG 39 5.644 9.936 -5.971 266 1HD ARG 39 2HD ARG 39 7.705 11.628 -5.966 267 2HD ARG 39 1HD ARG 39 8.661 10.151 -5.958 268 HE ARG 39 HE ARG 39 7.073 11.166 -8.178 269 1HH1 ARG 39 1HH2 ARG 39 5.865 8.559 -7.964 270 2HH1 ARG 39 2HH2 ARG 39 6.962 7.513 -8.806 271 1HH2 ARG 39 2HH1 ARG 39 9.597 9.807 -8.667 272 2HH2 ARG 39 1HH1 ARG 39 9.117 8.234 -9.212 273 H ASN 40 H ASN 40 7.199 9.062 -1.988 274 HA ASN 40 HA ASN 40 8.257 7.170 -1.242 275 1HB ASN 40 2HB ASN 40 5.384 6.166 -1.153 276 2HB ASN 40 1HB ASN 40 6.728 5.394 -0.321 277 1HD2 ASN 40 2HD2 ASN 40 6.344 7.563 2.424 278 2HD2 ASN 40 1HD2 ASN 40 6.807 6.039 1.841 279 H CYS 41 H CYS 41 9.547 6.072 -2.482 280 HA CYS 41 HA CYS 41 8.550 4.720 -4.909 281 1HB CYS 41 2HB CYS 41 11.358 5.280 -3.893 282 2HB CYS 41 1HB CYS 41 11.007 4.423 -5.375 283 H ASP 42 H ASP 42 8.190 2.603 -4.995 284 HA ASP 42 HA ASP 42 9.499 0.821 -2.982 285 1HB ASP 42 2HB ASP 42 6.960 1.362 -2.723 286 2HB ASP 42 1HB ASP 42 6.722 0.318 -4.109 287 HA PRO 43 HA PRO 43 10.754 -0.428 -7.257 288 1HB PRO 43 2HB PRO 43 13.163 -1.505 -6.035 289 2HB PRO 43 1HB PRO 43 13.001 -0.217 -7.217 290 1HG PRO 43 2HG PRO 43 13.581 0.048 -4.410 291 2HG PRO 43 1HG PRO 43 13.376 1.345 -5.576 292 1HD PRO 43 2HD PRO 43 11.564 0.579 -3.457 293 2HD PRO 43 1HD PRO 43 11.358 1.883 -4.639 294 NH1 ARG 44 NH1 ARG 44 13.099 -6.046 -5.761 295 NH2 ARG 44 NH2 ARG 44 11.163 -7.256 -5.683 296 H ARG 44 H ARG 44 10.683 -2.103 -4.219 297 HA ARG 44 HA ARG 44 10.954 -4.758 -5.191 298 1HB ARG 44 2HB ARG 44 10.100 -3.436 -2.658 299 2HB ARG 44 1HB ARG 44 9.402 -5.021 -2.884 300 1HG ARG 44 2HG ARG 44 12.382 -4.635 -3.321 301 2HG ARG 44 1HG ARG 44 11.757 -4.738 -1.694 302 1HD ARG 44 2HD ARG 44 11.788 -7.004 -1.866 303 2HD ARG 44 1HD ARG 44 10.509 -6.913 -3.061 304 HE ARG 44 HE ARG 44 13.248 -7.568 -3.599 305 1HH1 ARG 44 2HH1 ARG 44 13.911 -5.700 -5.291 306 2HH1 ARG 44 1HH1 ARG 44 12.948 -5.826 -6.725 307 1HH2 ARG 44 1HH2 ARG 44 10.542 -7.817 -5.143 308 2HH2 ARG 44 2HH2 ARG 44 10.967 -7.060 -6.643 309 H ILE 45 H ILE 45 8.105 -2.775 -4.606 310 HA ILE 45 HA ILE 45 6.119 -4.698 -5.143 311 HB ILE 45 HB ILE 45 6.305 -1.787 -4.830 312 1HG1 ILE 45 2HG1 ILE 45 3.708 -3.331 -4.665 313 2HG1 ILE 45 1HG1 ILE 45 4.987 -3.709 -3.533 314 1HG2 ILE 45 3HG2 ILE 45 4.350 -2.651 -6.995 315 2HG2 ILE 45 2HG2 ILE 45 4.276 -1.115 -6.152 316 3HG2 ILE 45 1HG2 ILE 45 5.662 -1.491 -7.153 317 1HD1 ILE 45 2HD1 ILE 45 4.115 -0.831 -3.917 318 2HD1 ILE 45 1HD1 ILE 45 3.278 -1.905 -2.810 319 3HD1 ILE 45 3HD1 ILE 45 4.976 -1.553 -2.568 320 H ALA 46 H ALA 46 5.259 -5.525 -6.919 321 HA ALA 46 HA ALA 46 6.441 -4.829 -9.572 322 1HB ALA 46 2HB ALA 46 7.037 -7.059 -8.673 323 2HB ALA 46 1HB ALA 46 5.345 -7.502 -8.607 324 3HB ALA 46 3HB ALA 46 6.118 -7.193 -10.160 325 OH TYR 47 OH TYR 47 4.345 -11.261 -9.789 326 H TYR 47 H TYR 47 3.601 -5.926 -7.830 327 HA TYR 47 HA TYR 47 1.799 -4.307 -9.398 328 1HB TYR 47 2HB TYR 47 0.518 -6.499 -10.287 329 2HB TYR 47 1HB TYR 47 1.855 -5.844 -11.199 330 HD1 TYR 47 HD1 TYR 47 1.115 -8.360 -8.514 331 HD2 TYR 47 HD2 TYR 47 3.694 -7.223 -11.709 332 HE1 TYR 47 HE1 TYR 47 2.306 -10.488 -8.318 333 HE2 TYR 47 HE2 TYR 47 4.882 -9.352 -11.506 334 HH TYR 47 HH TYR 47 5.212 -11.082 -9.417 335 H GLY 48 H GLY 48 -0.572 -5.347 -9.024 336 1HA GLY 48 2HA GLY 48 -0.727 -6.015 -6.104 337 2HA GLY 48 1HA GLY 48 -1.851 -4.921 -6.904 338 H ILE 49 H ILE 49 -1.357 -8.029 -5.871 339 HA ILE 49 HA ILE 49 -2.899 -9.436 -7.923 340 HB ILE 49 HB ILE 49 -2.056 -10.246 -5.086 341 1HG1 ILE 49 2HG1 ILE 49 -0.046 -9.888 -6.423 342 2HG1 ILE 49 1HG1 ILE 49 -0.284 -11.607 -6.236 343 1HG2 ILE 49 1HG2 ILE 49 -3.380 -11.819 -7.318 344 2HG2 ILE 49 3HG2 ILE 49 -2.404 -12.629 -6.104 345 3HG2 ILE 49 2HG2 ILE 49 -3.826 -11.724 -5.623 346 1HD1 ILE 49 1HD1 ILE 49 -1.527 -11.472 -8.556 347 2HD1 ILE 49 3HD1 ILE 49 -0.719 -9.921 -8.710 348 3HD1 ILE 49 2HD1 ILE 49 0.221 -11.392 -8.533 349 H CYS 50 H CYS 50 -4.793 -8.379 -8.080 350 HA CYS 50 HA CYS 50 -6.468 -7.853 -5.724 351 1HB CYS 50 2HB CYS 50 -7.349 -7.442 -8.570 352 2HB CYS 50 1HB CYS 50 -7.807 -6.546 -7.149 353 HA PRO 51 HA PRO 51 -8.776 -11.644 -6.184 354 1HB PRO 51 2HB PRO 51 -11.236 -10.601 -5.134 355 2HB PRO 51 1HB PRO 51 -10.014 -11.533 -4.283 356 1HG PRO 51 2HG PRO 51 -10.581 -8.681 -4.053 357 2HG PRO 51 1HG PRO 51 -9.478 -9.648 -3.086 358 1HD PRO 51 2HD PRO 51 -8.781 -7.733 -5.135 359 2HD PRO 51 1HD PRO 51 -7.679 -8.763 -4.203 360 H LEU 52 H LEU 52 -9.816 -12.471 -7.857 361 HA LEU 52 HA LEU 52 -11.454 -10.692 -9.629 362 1HB LEU 52 2HB LEU 52 -9.568 -12.972 -10.313 363 2HB LEU 52 1HB LEU 52 -10.653 -12.254 -11.480 364 HG LEU 52 HG LEU 52 -9.103 -10.182 -10.021 365 1HD1 LEU 52 2HD1 LEU 52 -7.387 -11.978 -9.976 366 2HD1 LEU 52 1HD1 LEU 52 -7.546 -12.180 -11.713 367 3HD1 LEU 52 3HD1 LEU 52 -6.921 -10.675 -11.055 368 1HD2 LEU 52 3HD2 LEU 52 -10.401 -9.793 -12.120 369 2HD2 LEU 52 2HD2 LEU 52 -8.711 -9.358 -12.304 370 3HD2 LEU 52 1HD2 LEU 52 -9.309 -10.864 -12.985 371 H ALA 53 H ALA 53 -11.608 -13.267 -7.563 372 HA ALA 53 HA ALA 53 -13.317 -15.117 -8.876 373 1HB ALA 53 3HB ALA 53 -13.161 -14.397 -5.922 374 2HB ALA 53 2HB ALA 53 -13.921 -15.844 -6.567 375 3HB ALA 53 1HB ALA 53 -12.188 -15.611 -6.740 Start of MODEL 4 Raw file had 375 H/Q atoms Start of MODEL 4 1 1H ASP 1 2H ASP 1 11.036 1.184 -12.381 2 2H ASP 1 1H ASP 1 12.606 1.291 -11.740 3 3H ASP 1 3H ASP 1 11.259 1.519 -10.730 4 HA ASP 1 HA ASP 1 11.984 3.658 -11.104 5 1HB ASP 1 2HB ASP 1 12.299 4.333 -13.697 6 2HB ASP 1 1HB ASP 1 13.617 3.611 -12.802 7 NH1 ARG 2 NH2 ARG 2 10.059 1.657 -19.799 8 NH2 ARG 2 NH1 ARG 2 11.312 0.414 -18.352 9 H ARG 2 H ARG 2 10.180 2.237 -13.784 10 HA ARG 2 HA ARG 2 8.229 4.381 -13.879 11 1HB ARG 2 2HB ARG 2 8.547 1.679 -15.201 12 2HB ARG 2 1HB ARG 2 7.002 2.502 -15.329 13 1HG ARG 2 2HG ARG 2 7.961 4.412 -16.404 14 2HG ARG 2 1HG ARG 2 9.594 3.953 -15.963 15 1HD ARG 2 2HD ARG 2 7.989 2.060 -17.691 16 2HD ARG 2 1HD ARG 2 8.719 3.490 -18.417 17 HE ARG 2 HE ARG 2 10.687 2.231 -16.809 18 1HH1 ARG 2 1HH2 ARG 2 9.429 2.417 -19.953 19 2HH1 ARG 2 2HH2 ARG 2 10.360 1.093 -20.568 20 1HH2 ARG 2 2HH1 ARG 2 11.622 0.250 -17.416 21 2HH2 ARG 2 1HH1 ARG 2 11.630 -0.169 -19.099 22 H ILE 3 H ILE 3 8.552 1.480 -12.086 23 HA ILE 3 HA ILE 3 5.749 1.259 -11.306 24 HB ILE 3 HB ILE 3 7.233 -0.740 -11.542 25 1HG1 ILE 3 2HG1 ILE 3 6.838 -1.777 -9.240 26 2HG1 ILE 3 1HG1 ILE 3 6.242 -0.228 -8.698 27 1HG2 ILE 3 2HG2 ILE 3 9.297 0.659 -10.539 28 2HG2 ILE 3 1HG2 ILE 3 8.756 -0.096 -9.053 29 3HG2 ILE 3 3HG2 ILE 3 9.223 -1.089 -10.418 30 1HD1 ILE 3 3HD1 ILE 3 5.144 -1.691 -11.130 31 2HD1 ILE 3 2HD1 ILE 3 4.437 -1.800 -9.523 32 3HD1 ILE 3 1HD1 ILE 3 4.463 -0.261 -10.370 33 H CYS 4 H CYS 4 5.808 3.586 -10.717 34 HA CYS 4 HA CYS 4 7.090 4.218 -8.140 35 1HB CYS 4 2HB CYS 4 5.793 5.754 -10.373 36 2HB CYS 4 1HB CYS 4 5.833 6.517 -8.802 37 H THR 5 H THR 5 5.152 2.282 -8.144 38 HA THR 5 HA THR 5 2.703 3.387 -6.917 39 HB THR 5 HB THR 5 2.298 0.745 -6.577 40 HG1 THR 5 HG1 THR 5 3.659 -0.421 -7.925 41 1HG2 THR 5 1HG2 THR 5 2.652 1.929 -9.381 42 2HG2 THR 5 3HG2 THR 5 1.730 0.478 -9.000 43 3HG2 THR 5 2HG2 THR 5 1.183 2.043 -8.422 44 H ASN 6 H ASN 6 2.056 2.471 -4.820 45 HA ASN 6 HA ASN 6 4.191 1.676 -2.944 46 1HB ASN 6 2HB ASN 6 2.579 4.155 -2.234 47 2HB ASN 6 1HB ASN 6 4.046 3.592 -1.482 48 1HD2 ASN 6 2HD2 ASN 6 4.290 6.107 -4.545 49 2HD2 ASN 6 1HD2 ASN 6 2.791 5.609 -3.903 50 H CYS 7 H CYS 7 3.348 0.969 -0.931 51 HA CYS 7 HA CYS 7 0.930 -0.475 -1.050 52 1HB CYS 7 2HB CYS 7 2.518 -1.269 0.433 53 2HB CYS 7 1HB CYS 7 2.838 0.302 1.101 54 H CYS 8 H CYS 8 1.420 2.793 -0.431 55 HA CYS 8 HA CYS 8 -1.026 3.179 1.154 56 1HB CYS 8 2HB CYS 8 1.105 4.378 1.587 57 2HB CYS 8 1HB CYS 8 0.937 5.195 0.065 58 H ALA 9 H ALA 9 0.200 4.726 -1.788 59 HA ALA 9 HA ALA 9 -2.513 5.433 -2.652 60 1HB ALA 9 1HB ALA 9 -0.713 7.093 -2.656 61 2HB ALA 9 3HB ALA 9 0.172 6.151 -3.842 62 3HB ALA 9 2HB ALA 9 -1.373 6.872 -4.265 63 H GLY 10 H GLY 10 -2.427 2.700 -2.981 64 1HA GLY 10 2HA GLY 10 -1.875 2.229 -5.877 65 2HA GLY 10 1HA GLY 10 -2.125 0.990 -4.675 66 H THR 11 H THR 11 -4.137 0.443 -3.996 67 HA THR 11 HA THR 11 -6.587 1.588 -5.001 68 HB THR 11 HB THR 11 -7.094 -0.782 -6.304 69 HG1 THR 11 HG1 THR 11 -5.247 -1.554 -7.171 70 1HG2 THR 11 2HG2 THR 11 -6.775 1.780 -7.271 71 2HG2 THR 11 1HG2 THR 11 -5.365 1.008 -7.983 72 3HG2 THR 11 3HG2 THR 11 -6.969 0.382 -8.309 73 H LYS 12 H LYS 12 -7.680 1.331 -3.190 74 HA LYS 12 HA LYS 12 -7.381 -0.607 -1.228 75 1HB LYS 12 2HB LYS 12 -8.937 1.572 -1.411 76 2HB LYS 12 1HB LYS 12 -10.176 0.402 -1.772 77 1HG LYS 12 2HG LYS 12 -8.472 -0.336 0.573 78 2HG LYS 12 1HG LYS 12 -9.295 1.179 0.778 79 1HD LYS 12 2HD LYS 12 -10.983 -0.158 1.559 80 2HD LYS 12 1HD LYS 12 -11.407 -0.268 -0.131 81 1HE LYS 12 2HE LYS 12 -11.349 -2.511 0.878 82 2HE LYS 12 1HE LYS 12 -10.066 -2.388 -0.309 83 1HZ LYS 12 3HZ LYS 12 -9.578 -1.780 2.533 84 2HZ LYS 12 2HZ LYS 12 -9.536 -3.376 1.956 85 3HZ LYS 12 1HZ LYS 12 -8.457 -2.221 1.340 86 H GLY 13 H GLY 13 -7.441 -2.698 -1.454 87 1HA GLY 13 2HA GLY 13 -9.075 -4.623 -1.608 88 2HA GLY 13 1HA GLY 13 -9.511 -3.997 -3.192 89 H CYS 14 H CYS 14 -6.658 -3.319 -3.825 90 HA CYS 14 HA CYS 14 -5.884 -5.989 -4.779 91 1HB CYS 14 2HB CYS 14 -4.674 -3.257 -5.244 92 2HB CYS 14 1HB CYS 14 -4.152 -4.724 -6.027 93 H LYS 15 H LYS 15 -4.506 -7.218 -3.750 94 HA LYS 15 HA LYS 15 -3.120 -6.328 -1.378 95 1HB LYS 15 2HB LYS 15 -3.110 -8.933 -2.950 96 2HB LYS 15 1HB LYS 15 -2.161 -8.710 -1.501 97 1HG LYS 15 2HG LYS 15 -4.061 -9.562 -0.508 98 2HG LYS 15 1HG LYS 15 -4.519 -7.872 -0.492 99 1HD LYS 15 2HD LYS 15 -5.738 -8.205 -2.669 100 2HD LYS 15 1HD LYS 15 -5.287 -9.900 -2.643 101 1HE LYS 15 2HE LYS 15 -6.747 -10.396 -0.884 102 2HE LYS 15 1HE LYS 15 -6.713 -8.759 -0.239 103 1HZ LYS 15 1HZ LYS 15 -7.874 -8.081 -2.322 104 2HZ LYS 15 3HZ LYS 15 -8.121 -9.732 -2.642 105 3HZ LYS 15 2HZ LYS 15 -8.781 -9.029 -1.242 106 OH TYR 16 OH TYR 16 -2.639 0.736 -2.087 107 H TYR 16 H TYR 16 -1.547 -4.902 -1.712 108 HA TYR 16 HA TYR 16 0.223 -4.638 -3.881 109 1HB TYR 16 2HB TYR 16 0.836 -4.149 -0.929 110 2HB TYR 16 1HB TYR 16 1.784 -3.518 -2.250 111 HD1 TYR 16 HD2 TYR 16 0.770 -1.768 -3.780 112 HD2 TYR 16 HD1 TYR 16 -1.229 -3.139 -0.294 113 HE1 TYR 16 HE2 TYR 16 -0.658 0.177 -3.840 114 HE2 TYR 16 HE1 TYR 16 -2.672 -1.163 -0.356 115 HH TYR 16 HH TYR 16 -3.177 0.692 -2.880 116 H PHE 17 H PHE 17 1.834 -5.982 -4.613 117 HA PHE 17 HA PHE 17 3.212 -7.729 -2.685 118 1HB PHE 17 2HB PHE 17 1.559 -9.187 -3.207 119 2HB PHE 17 1HB PHE 17 1.255 -8.543 -4.806 120 HD1 PHE 17 HD2 PHE 17 3.172 -8.990 -6.564 121 HD2 PHE 17 HD1 PHE 17 2.627 -11.235 -2.988 122 HE1 PHE 17 HE2 PHE 17 4.410 -10.849 -7.537 123 HE2 PHE 17 HE1 PHE 17 3.862 -13.092 -3.948 124 HZ PHE 17 HZ PHE 17 4.766 -12.905 -6.263 125 H SER 18 H SER 18 5.073 -8.600 -3.364 126 HA SER 18 HA SER 18 6.500 -7.087 -5.471 127 1HB SER 18 2HB SER 18 7.542 -6.821 -3.313 128 2HB SER 18 1HB SER 18 7.536 -8.566 -3.017 129 HG SER 18 HG SER 18 9.032 -7.028 -4.770 130 H ASP 19 H ASP 19 7.301 -8.015 -7.123 131 HA ASP 19 HA ASP 19 6.624 -10.423 -8.257 132 1HB ASP 19 2HB ASP 19 8.823 -10.058 -9.644 133 2HB ASP 19 1HB ASP 19 7.567 -8.842 -9.698 134 H ASP 20 H ASP 20 9.101 -10.002 -5.860 135 HA ASP 20 HA ASP 20 10.734 -12.243 -6.430 136 1HB ASP 20 2HB ASP 20 11.225 -12.137 -3.892 137 2HB ASP 20 1HB ASP 20 11.522 -10.686 -4.829 138 H GLY 21 H GLY 21 7.538 -12.119 -5.247 139 1HA GLY 21 2HA GLY 21 6.129 -14.109 -5.325 140 2HA GLY 21 1HA GLY 21 7.506 -15.067 -4.783 141 H THR 22 H THR 22 6.667 -11.897 -3.516 142 HA THR 22 HA THR 22 5.621 -13.122 -1.028 143 HB THR 22 HB THR 22 7.845 -11.052 -1.142 144 HG1 THR 22 HG1 THR 22 8.557 -13.044 -1.767 145 1HG2 THR 22 1HG2 THR 22 6.529 -12.646 1.146 146 2HG2 THR 22 3HG2 THR 22 8.069 -11.823 1.335 147 3HG2 THR 22 2HG2 THR 22 6.614 -10.896 1.024 148 H PHE 23 H PHE 23 4.084 -12.043 -0.050 149 HA PHE 23 HA PHE 23 2.773 -9.824 -1.355 150 1HB PHE 23 2HB PHE 23 1.418 -11.443 -0.312 151 2HB PHE 23 1HB PHE 23 2.418 -11.525 1.102 152 HD1 PHE 23 HD1 PHE 23 2.289 -9.671 2.831 153 HD2 PHE 23 HD2 PHE 23 -0.396 -9.829 -0.475 154 HE1 PHE 23 HE1 PHE 23 0.784 -8.111 3.976 155 HE2 PHE 23 HE2 PHE 23 -1.896 -8.269 0.677 156 HZ PHE 23 HZ PHE 23 -1.312 -7.401 2.903 157 H VAL 24 H VAL 24 2.739 -7.713 -0.719 158 HA VAL 24 HA VAL 24 4.877 -6.799 1.129 159 HB VAL 24 HB VAL 24 3.401 -5.399 -1.161 160 1HG1 VAL 24 1HG1 VAL 24 5.669 -4.418 0.608 161 2HG1 VAL 24 3HG1 VAL 24 5.187 -3.655 -0.900 162 3HG1 VAL 24 2HG1 VAL 24 4.067 -3.701 0.452 163 1HG2 VAL 24 2HG2 VAL 24 5.151 -7.257 -1.696 164 2HG2 VAL 24 1HG2 VAL 24 5.418 -5.687 -2.430 165 3HG2 VAL 24 3HG2 VAL 24 6.344 -6.169 -1.019 166 H CYS 25 H CYS 25 1.553 -6.000 0.205 167 HA CYS 25 HA CYS 25 0.628 -5.739 2.919 168 1HB CYS 25 2HB CYS 25 0.958 -3.647 3.401 169 2HB CYS 25 1HB CYS 25 2.010 -3.521 2.025 170 H GLU 26 H GLU 26 -1.607 -4.418 2.826 171 HA GLU 26 HA GLU 26 -3.144 -5.607 0.577 172 1HB GLU 26 2HB GLU 26 -3.733 -4.843 3.368 173 2HB GLU 26 1HB GLU 26 -5.068 -4.925 2.255 174 1HG GLU 26 2HG GLU 26 -5.027 -7.214 2.070 175 2HG GLU 26 1HG GLU 26 -3.282 -7.308 2.127 176 H GLY 27 H GLY 27 -4.536 -4.559 -0.643 177 1HA GLY 27 2HA GLY 27 -4.193 -1.968 -1.558 178 2HA GLY 27 1HA GLY 27 -5.697 -2.844 -1.682 179 H GLU 28 H GLU 28 -4.303 -0.123 -0.452 180 HA GLU 28 HA GLU 28 -6.452 0.230 1.579 181 1HB GLU 28 2HB GLU 28 -3.548 0.716 1.669 182 2HB GLU 28 1HB GLU 28 -4.479 2.047 2.313 183 1HG GLU 28 2HG GLU 28 -5.388 0.769 4.059 184 2HG GLU 28 1HG GLU 28 -5.213 -0.752 3.197 185 H SER 29 H SER 29 -4.902 1.976 -1.092 186 HA SER 29 HA SER 29 -6.075 4.511 -0.455 187 1HB SER 29 2HB SER 29 -5.610 4.885 -3.003 188 2HB SER 29 1HB SER 29 -4.236 4.576 -1.955 189 HG SER 29 HG SER 29 -4.213 2.447 -2.650 190 H ASP 30 H ASP 30 -8.276 4.564 -0.142 191 HA ASP 30 HA ASP 30 -10.034 3.451 -2.240 192 1HB ASP 30 2HB ASP 30 -10.354 2.949 0.280 193 2HB ASP 30 1HB ASP 30 -10.909 4.604 0.432 194 HA PRO 31 HA PRO 31 -10.335 7.576 -3.911 195 1HB PRO 31 2HB PRO 31 -13.011 7.060 -4.945 196 2HB PRO 31 1HB PRO 31 -11.500 7.239 -5.821 197 1HG PRO 31 2HG PRO 31 -12.933 4.799 -5.292 198 2HG PRO 31 1HG PRO 31 -11.399 4.968 -6.130 199 1HD PRO 31 2HD PRO 31 -11.850 3.874 -3.496 200 2HD PRO 31 1HD PRO 31 -10.298 4.070 -4.327 201 NH1 ARG 32 NH2 ARG 32 -15.936 10.076 -3.122 202 NH2 ARG 32 NH1 ARG 32 -17.760 8.950 -3.910 203 H ARG 32 H ARG 32 -12.801 6.236 -1.851 204 HA ARG 32 HA ARG 32 -14.182 8.738 -1.405 205 1HB ARG 32 2HB ARG 32 -14.926 6.155 -1.092 206 2HB ARG 32 1HB ARG 32 -14.387 6.449 0.544 207 1HG ARG 32 2HG ARG 32 -16.540 7.226 0.816 208 2HG ARG 32 1HG ARG 32 -15.878 8.715 0.180 209 1HD ARG 32 2HD ARG 32 -17.421 6.575 -1.347 210 2HD ARG 32 1HD ARG 32 -17.879 8.255 -1.102 211 HE ARG 32 HE ARG 32 -15.569 7.396 -2.804 212 1HH1 ARG 32 1HH2 ARG 32 -15.110 10.082 -2.558 213 2HH1 ARG 32 2HH2 ARG 32 -16.195 10.892 -3.638 214 1HH2 ARG 32 2HH1 ARG 32 -18.303 8.110 -3.935 215 2HH2 ARG 32 1HH1 ARG 32 -18.047 9.747 -4.440 216 H ASN 33 H ASN 33 -11.680 6.921 0.356 217 HA ASN 33 HA ASN 33 -11.737 8.855 2.552 218 1HB ASN 33 2HB ASN 33 -10.344 7.383 3.698 219 2HB ASN 33 1HB ASN 33 -11.076 6.256 2.579 220 1HD2 ASN 33 2HD2 ASN 33 -7.108 7.189 2.254 221 2HD2 ASN 33 1HD2 ASN 33 -8.138 8.159 3.191 222 HA PRO 34 HA PRO 34 -8.503 11.385 0.690 223 1HB PRO 34 2HB PRO 34 -7.758 12.841 2.930 224 2HB PRO 34 1HB PRO 34 -9.185 13.172 1.959 225 1HG PRO 34 2HG PRO 34 -9.019 11.879 4.646 226 2HG PRO 34 1HG PRO 34 -10.351 12.778 3.931 227 1HD PRO 34 2HD PRO 34 -10.150 9.910 4.094 228 2HD PRO 34 1HD PRO 34 -11.345 10.840 3.172 229 H LYS 35 H LYS 35 -7.275 9.310 0.427 230 HA LYS 35 HA LYS 35 -5.414 8.440 2.453 231 1HB LYS 35 2HB LYS 35 -4.298 7.266 0.426 232 2HB LYS 35 1HB LYS 35 -5.932 6.794 0.807 233 1HG LYS 35 2HG LYS 35 -5.843 9.074 -1.101 234 2HG LYS 35 1HG LYS 35 -4.985 7.665 -1.689 235 1HD LYS 35 2HD LYS 35 -6.949 6.254 -1.361 236 2HD LYS 35 1HD LYS 35 -7.817 7.562 -0.594 237 1HE LYS 35 2HE LYS 35 -6.734 8.019 -3.377 238 2HE LYS 35 1HE LYS 35 -8.152 7.002 -3.193 239 1HZ LYS 35 1HZ LYS 35 -8.815 9.024 -1.633 240 2HZ LYS 35 3HZ LYS 35 -7.836 9.843 -2.751 241 3HZ LYS 35 2HZ LYS 35 -9.189 8.965 -3.287 242 H ALA 36 H ALA 36 -4.240 10.124 3.189 243 HA ALA 36 HA ALA 36 -2.771 11.956 1.446 244 1HB ALA 36 1HB ALA 36 -2.731 11.526 4.465 245 2HB ALA 36 3HB ALA 36 -1.899 12.835 3.638 246 3HB ALA 36 2HB ALA 36 -3.653 12.746 3.603 247 H CYS 37 H CYS 37 -1.592 10.416 0.264 248 HA CYS 37 HA CYS 37 0.586 8.984 1.686 249 1HB CYS 37 2HB CYS 37 -0.311 8.770 -1.180 250 2HB CYS 37 1HB CYS 37 0.871 7.755 -0.402 251 HA PRO 38 HA PRO 38 3.650 11.725 -0.203 252 1HB PRO 38 2HB PRO 38 5.720 9.766 -0.227 253 2HB PRO 38 1HB PRO 38 5.468 11.020 0.976 254 1HG PRO 38 2HG PRO 38 4.992 8.145 1.217 255 2HG PRO 38 1HG PRO 38 4.913 9.366 2.478 256 1HD PRO 38 2HD PRO 38 2.694 8.038 1.172 257 2HD PRO 38 1HD PRO 38 2.618 9.284 2.431 258 NH1 ARG 39 NH2 ARG 39 1.292 15.159 -7.758 259 NH2 ARG 39 NH1 ARG 39 0.545 14.936 -5.611 260 H ARG 39 H ARG 39 4.700 11.900 -2.216 261 HA ARG 39 HA ARG 39 3.539 10.200 -4.330 262 1HB ARG 39 2HB ARG 39 3.755 12.843 -4.239 263 2HB ARG 39 1HB ARG 39 5.387 12.562 -4.792 264 1HG ARG 39 2HG ARG 39 4.526 12.520 -6.906 265 2HG ARG 39 1HG ARG 39 3.899 10.933 -6.523 266 1HD ARG 39 2HD ARG 39 2.027 12.244 -7.323 267 2HD ARG 39 1HD ARG 39 1.811 12.117 -5.578 268 HE ARG 39 HE ARG 39 3.308 14.446 -5.953 269 1HH1 ARG 39 1HH2 ARG 39 1.992 14.962 -8.445 270 2HH1 ARG 39 2HH2 ARG 39 0.489 15.702 -8.002 271 1HH2 ARG 39 2HH1 ARG 39 0.683 14.572 -4.691 272 2HH2 ARG 39 1HH1 ARG 39 -0.272 15.475 -5.819 273 H ASN 40 H ASN 40 5.508 9.071 -2.594 274 HA ASN 40 HA ASN 40 8.084 8.929 -3.882 275 1HB ASN 40 2HB ASN 40 6.694 7.455 -1.633 276 2HB ASN 40 1HB ASN 40 8.210 6.824 -2.255 277 1HD2 ASN 40 2HD2 ASN 40 8.426 10.647 -0.753 278 2HD2 ASN 40 1HD2 ASN 40 7.124 10.232 -1.760 279 H CYS 41 H CYS 41 9.001 6.732 -4.340 280 HA CYS 41 HA CYS 41 7.221 5.141 -6.139 281 1HB CYS 41 2HB CYS 41 10.090 6.074 -6.554 282 2HB CYS 41 1HB CYS 41 9.283 4.936 -7.604 283 H ASP 42 H ASP 42 7.291 2.974 -5.763 284 HA ASP 42 HA ASP 42 9.352 1.947 -3.864 285 1HB ASP 42 2HB ASP 42 6.884 2.031 -3.137 286 2HB ASP 42 1HB ASP 42 6.597 0.778 -4.328 287 HA PRO 43 HA PRO 43 10.325 -0.274 -7.823 288 1HB PRO 43 2HB PRO 43 12.974 -0.686 -6.725 289 2HB PRO 43 1HB PRO 43 12.497 0.236 -8.141 290 1HG PRO 43 2HG PRO 43 13.319 1.260 -5.570 291 2HG PRO 43 1HG PRO 43 12.838 2.185 -6.983 292 1HD PRO 43 2HD PRO 43 11.350 1.811 -4.535 293 2HD PRO 43 1HD PRO 43 10.858 2.728 -5.972 294 NH1 ARG 44 NH2 ARG 44 10.276 -1.048 -0.156 295 NH2 ARG 44 NH1 ARG 44 8.278 -2.144 -0.148 296 H ARG 44 H ARG 44 10.523 -1.036 -4.492 297 HA ARG 44 HA ARG 44 11.293 -3.775 -4.616 298 1HB ARG 44 2HB ARG 44 10.977 -2.092 -2.587 299 2HB ARG 44 1HB ARG 44 9.359 -2.754 -2.554 300 1HG ARG 44 2HG ARG 44 10.848 -5.072 -2.690 301 2HG ARG 44 1HG ARG 44 11.928 -4.030 -1.784 302 1HD ARG 44 2HD ARG 44 8.994 -4.524 -1.056 303 2HD ARG 44 1HD ARG 44 10.364 -5.325 -0.303 304 HE ARG 44 HE ARG 44 10.804 -3.366 0.922 305 1HH1 ARG 44 1HH2 ARG 44 11.272 -1.073 -0.075 306 2HH1 ARG 44 2HH2 ARG 44 9.805 -0.182 -0.318 307 1HH2 ARG 44 2HH1 ARG 44 7.769 -3.000 -0.065 308 2HH2 ARG 44 1HH1 ARG 44 7.791 -1.285 -0.303 309 H ILE 45 H ILE 45 8.119 -2.241 -4.788 310 HA ILE 45 HA ILE 45 6.681 -4.769 -4.893 311 HB ILE 45 HB ILE 45 5.819 -2.457 -4.035 312 1HG1 ILE 45 2HG1 ILE 45 4.037 -4.045 -5.939 313 2HG1 ILE 45 1HG1 ILE 45 4.406 -4.506 -4.287 314 1HG2 ILE 45 1HG2 ILE 45 6.414 -1.506 -6.541 315 2HG2 ILE 45 3HG2 ILE 45 4.732 -1.914 -6.775 316 3HG2 ILE 45 2HG2 ILE 45 5.194 -0.787 -5.511 317 1HD1 ILE 45 2HD1 ILE 45 3.366 -2.410 -3.470 318 2HD1 ILE 45 1HD1 ILE 45 2.991 -1.947 -5.124 319 3HD1 ILE 45 3HD1 ILE 45 2.238 -3.365 -4.424 320 H ALA 46 H ALA 46 5.275 -5.330 -6.708 321 HA ALA 46 HA ALA 46 6.490 -4.720 -9.369 322 1HB ALA 46 3HB ALA 46 6.947 -7.017 -8.512 323 2HB ALA 46 2HB ALA 46 5.224 -7.335 -8.446 324 3HB ALA 46 1HB ALA 46 6.011 -7.035 -9.993 325 OH TYR 47 OH TYR 47 4.243 -10.823 -10.142 326 H TYR 47 H TYR 47 3.625 -5.684 -7.570 327 HA TYR 47 HA TYR 47 1.879 -3.888 -8.981 328 1HB TYR 47 2HB TYR 47 0.464 -5.998 -9.957 329 2HB TYR 47 1HB TYR 47 1.749 -5.272 -10.885 330 HD1 TYR 47 HD2 TYR 47 1.123 -8.033 -8.422 331 HD2 TYR 47 HD1 TYR 47 3.556 -6.606 -11.614 332 HE1 TYR 47 HE2 TYR 47 2.292 -10.182 -8.506 333 HE2 TYR 47 HE1 TYR 47 4.721 -8.754 -11.687 334 HH TYR 47 HH TYR 47 5.066 -10.729 -9.658 335 H GLY 48 H GLY 48 -0.534 -5.086 -8.652 336 1HA GLY 48 2HA GLY 48 -0.660 -5.848 -5.756 337 2HA GLY 48 1HA GLY 48 -1.759 -4.657 -6.458 338 H ILE 49 H ILE 49 -1.545 -7.801 -5.578 339 HA ILE 49 HA ILE 49 -2.994 -9.039 -7.802 340 HB ILE 49 HB ILE 49 -2.490 -10.054 -4.956 341 1HG1 ILE 49 2HG1 ILE 49 -0.311 -9.694 -5.976 342 2HG1 ILE 49 1HG1 ILE 49 -0.634 -11.408 -5.995 343 1HG2 ILE 49 1HG2 ILE 49 -3.493 -11.433 -7.475 344 2HG2 ILE 49 3HG2 ILE 49 -2.814 -12.332 -6.127 345 3HG2 ILE 49 2HG2 ILE 49 -4.258 -11.364 -5.898 346 1HD1 ILE 49 3HD1 ILE 49 -1.508 -11.041 -8.428 347 2HD1 ILE 49 2HD1 ILE 49 -0.719 -9.474 -8.326 348 3HD1 ILE 49 1HD1 ILE 49 0.220 -10.947 -8.162 349 H CYS 50 H CYS 50 -4.921 -8.091 -8.107 350 HA CYS 50 HA CYS 50 -6.705 -7.510 -5.827 351 1HB CYS 50 2HB CYS 50 -7.519 -7.103 -8.679 352 2HB CYS 50 1HB CYS 50 -7.924 -6.162 -7.275 353 HA PRO 51 HA PRO 51 -9.033 -11.259 -6.416 354 1HB PRO 51 2HB PRO 51 -11.521 -10.305 -5.439 355 2HB PRO 51 1HB PRO 51 -10.253 -11.078 -4.500 356 1HG PRO 51 2HG PRO 51 -10.997 -8.222 -4.592 357 2HG PRO 51 1HG PRO 51 -10.031 -9.066 -3.394 358 1HD PRO 51 2HD PRO 51 -9.056 -7.312 -5.436 359 2HD PRO 51 1HD PRO 51 -8.070 -8.346 -4.386 360 H LEU 52 H LEU 52 -9.458 -11.767 -8.439 361 HA LEU 52 HA LEU 52 -11.673 -10.410 -9.894 362 1HB LEU 52 2HB LEU 52 -8.804 -10.779 -10.779 363 2HB LEU 52 1HB LEU 52 -10.061 -10.817 -11.994 364 HG LEU 52 HG LEU 52 -9.968 -8.524 -9.996 365 1HD1 LEU 52 3HD1 LEU 52 -8.396 -8.724 -12.597 366 2HD1 LEU 52 2HD1 LEU 52 -8.607 -7.253 -11.661 367 3HD1 LEU 52 1HD1 LEU 52 -7.716 -8.602 -10.982 368 1HD2 LEU 52 2HD2 LEU 52 -10.963 -8.763 -12.875 369 2HD2 LEU 52 1HD2 LEU 52 -11.985 -8.785 -11.447 370 3HD2 LEU 52 3HD2 LEU 52 -11.098 -7.332 -11.867 371 H ALA 53 H ALA 53 -9.372 -13.074 -9.990 372 HA ALA 53 HA ALA 53 -9.594 -15.334 -10.423 373 1HB ALA 53 3HB ALA 53 -11.583 -14.903 -8.752 374 2HB ALA 53 2HB ALA 53 -12.611 -15.105 -10.162 375 3HB ALA 53 1HB ALA 53 -11.557 -16.411 -9.648 Start of MODEL 5 Raw file had 375 H/Q atoms Start of MODEL 5 1 1H ASP 1 2H ASP 1 11.695 5.721 -16.828 2 2H ASP 1 1H ASP 1 9.999 5.620 -16.832 3 3H ASP 1 3H ASP 1 10.759 7.123 -17.040 4 HA ASP 1 HA ASP 1 11.646 7.024 -14.809 5 1HB ASP 1 2HB ASP 1 9.536 7.504 -13.682 6 2HB ASP 1 1HB ASP 1 9.321 7.982 -15.353 7 NH1 ARG 2 NH1 ARG 2 12.924 7.502 -11.923 8 NH2 ARG 2 NH2 ARG 2 15.191 7.228 -12.021 9 H ARG 2 H ARG 2 10.165 5.853 -12.712 10 HA ARG 2 HA ARG 2 10.678 2.925 -12.946 11 1HB ARG 2 2HB ARG 2 11.863 4.906 -10.994 12 2HB ARG 2 1HB ARG 2 11.544 3.282 -10.432 13 1HG ARG 2 2HG ARG 2 13.353 2.441 -11.491 14 2HG ARG 2 1HG ARG 2 12.886 3.134 -13.029 15 1HD ARG 2 2HD ARG 2 14.286 4.696 -10.818 16 2HD ARG 2 1HD ARG 2 15.100 3.988 -12.211 17 HE ARG 2 HE ARG 2 13.448 5.461 -13.587 18 1HH1 ARG 2 2HH1 ARG 2 12.009 7.129 -12.077 19 2HH1 ARG 2 1HH1 ARG 2 13.034 8.425 -11.552 20 1HH2 ARG 2 1HH2 ARG 2 15.973 6.649 -12.249 21 2HH2 ARG 2 2HH2 ARG 2 15.339 8.146 -11.654 22 H ILE 3 H ILE 3 9.711 1.702 -11.204 23 HA ILE 3 HA ILE 3 6.964 2.461 -10.786 24 HB ILE 3 HB ILE 3 7.576 0.138 -11.219 25 1HG1 ILE 3 2HG1 ILE 3 6.505 -1.068 -9.356 26 2HG1 ILE 3 1HG1 ILE 3 6.696 0.314 -8.305 27 1HG2 ILE 3 2HG2 ILE 3 9.665 0.616 -9.187 28 2HG2 ILE 3 1HG2 ILE 3 8.852 -0.926 -8.991 29 3HG2 ILE 3 3HG2 ILE 3 9.625 -0.527 -10.510 30 1HD1 ILE 3 1HD1 ILE 3 5.205 0.510 -10.945 31 2HD1 ILE 3 3HD1 ILE 3 4.405 0.027 -9.457 32 3HD1 ILE 3 2HD1 ILE 3 5.137 1.619 -9.583 33 H CYS 4 H CYS 4 7.305 4.421 -9.662 34 HA CYS 4 HA CYS 4 8.352 4.321 -6.914 35 1HB CYS 4 2HB CYS 4 7.639 6.436 -8.897 36 2HB CYS 4 1HB CYS 4 7.517 6.890 -7.216 37 H THR 5 H THR 5 6.209 2.729 -7.260 38 HA THR 5 HA THR 5 3.719 3.956 -6.386 39 HB THR 5 HB THR 5 3.677 1.833 -7.727 40 HG1 THR 5 HG1 THR 5 2.027 1.266 -6.539 41 1HG2 THR 5 3HG2 THR 5 5.894 0.999 -6.304 42 2HG2 THR 5 2HG2 THR 5 4.641 0.276 -5.316 43 3HG2 THR 5 1HG2 THR 5 4.768 -0.135 -7.019 44 H ASN 6 H ASN 6 2.697 3.169 -4.319 45 HA ASN 6 HA ASN 6 4.572 2.568 -2.116 46 1HB ASN 6 2HB ASN 6 3.705 4.548 -0.777 47 2HB ASN 6 1HB ASN 6 4.654 5.025 -2.170 48 1HD2 ASN 6 2HD2 ASN 6 1.705 7.202 -2.303 49 2HD2 ASN 6 1HD2 ASN 6 3.108 7.072 -1.374 50 H CYS 7 H CYS 7 3.631 1.525 -0.462 51 HA CYS 7 HA CYS 7 1.247 0.086 -0.829 52 1HB CYS 7 2HB CYS 7 2.753 -0.836 0.651 53 2HB CYS 7 1HB CYS 7 3.104 0.674 1.429 54 H CYS 8 H CYS 8 1.742 3.238 0.409 55 HA CYS 8 HA CYS 8 -0.723 3.521 1.893 56 1HB CYS 8 2HB CYS 8 1.328 4.823 2.303 57 2HB CYS 8 1HB CYS 8 1.206 5.545 0.732 58 H ALA 9 H ALA 9 0.377 5.068 -1.084 59 HA ALA 9 HA ALA 9 -2.407 5.650 -1.888 60 1HB ALA 9 2HB ALA 9 -0.212 7.158 -2.124 61 2HB ALA 9 1HB ALA 9 -0.089 6.354 -3.680 62 3HB ALA 9 3HB ALA 9 -1.525 7.266 -3.276 63 H GLY 10 H GLY 10 -2.522 3.208 -1.862 64 1HA GLY 10 2HA GLY 10 -1.741 1.912 -4.425 65 2HA GLY 10 1HA GLY 10 -2.355 1.089 -2.997 66 H THR 11 H THR 11 -4.032 0.040 -4.004 67 HA THR 11 HA THR 11 -6.355 1.696 -4.862 68 HB THR 11 HB THR 11 -6.780 -0.139 -6.682 69 HG1 THR 11 HG1 THR 11 -5.075 -1.435 -5.604 70 1HG2 THR 11 3HG2 THR 11 -4.237 1.568 -6.941 71 2HG2 THR 11 2HG2 THR 11 -5.156 0.883 -8.271 72 3HG2 THR 11 1HG2 THR 11 -5.858 2.150 -7.279 73 H LYS 12 H LYS 12 -7.702 1.367 -3.337 74 HA LYS 12 HA LYS 12 -8.074 -0.784 -1.587 75 1HB LYS 12 2HB LYS 12 -10.026 1.247 -2.709 76 2HB LYS 12 1HB LYS 12 -10.518 0.082 -1.497 77 1HG LYS 12 2HG LYS 12 -8.095 1.154 -0.491 78 2HG LYS 12 1HG LYS 12 -8.911 2.530 -1.195 79 1HD LYS 12 2HD LYS 12 -10.379 0.643 0.673 80 2HD LYS 12 1HD LYS 12 -9.407 1.966 1.288 81 1HE LYS 12 2HE LYS 12 -10.738 3.615 0.085 82 2HE LYS 12 1HE LYS 12 -11.630 2.357 -0.760 83 1HZ LYS 12 2HZ LYS 12 -11.615 2.427 2.174 84 2HZ LYS 12 1HZ LYS 12 -12.644 3.456 1.299 85 3HZ LYS 12 3HZ LYS 12 -12.771 1.773 1.116 86 H GLY 13 H GLY 13 -7.915 -2.719 -2.463 87 1HA GLY 13 2HA GLY 13 -9.904 -4.392 -3.057 88 2HA GLY 13 1HA GLY 13 -9.760 -3.592 -4.620 89 H CYS 14 H CYS 14 -6.793 -3.330 -4.276 90 HA CYS 14 HA CYS 14 -6.106 -6.163 -4.951 91 1HB CYS 14 2HB CYS 14 -4.929 -3.557 -5.904 92 2HB CYS 14 1HB CYS 14 -4.262 -5.126 -6.284 93 H LYS 15 H LYS 15 -4.463 -7.152 -4.084 94 HA LYS 15 HA LYS 15 -3.208 -6.010 -1.671 95 1HB LYS 15 2HB LYS 15 -2.965 -8.819 -2.835 96 2HB LYS 15 1HB LYS 15 -2.555 -8.331 -1.209 97 1HG LYS 15 2HG LYS 15 -5.094 -7.551 -1.091 98 2HG LYS 15 1HG LYS 15 -5.303 -8.611 -2.464 99 1HD LYS 15 2HD LYS 15 -4.366 -10.511 -1.176 100 2HD LYS 15 1HD LYS 15 -4.111 -9.462 0.208 101 1HE LYS 15 2HE LYS 15 -6.694 -8.952 -0.011 102 2HE LYS 15 1HE LYS 15 -6.728 -10.423 -0.973 103 1HZ LYS 15 1HZ LYS 15 -5.398 -11.359 1.036 104 2HZ LYS 15 3HZ LYS 15 -6.116 -10.056 1.856 105 3HZ LYS 15 2HZ LYS 15 -7.091 -11.230 1.102 106 OH TYR 16 OH TYR 16 -2.176 0.198 -6.327 107 H TYR 16 H TYR 16 -1.638 -4.623 -2.351 108 HA TYR 16 HA TYR 16 0.101 -4.925 -4.562 109 1HB TYR 16 2HB TYR 16 0.264 -3.348 -1.958 110 2HB TYR 16 1HB TYR 16 1.629 -3.353 -3.066 111 HD1 TYR 16 HD2 TYR 16 -2.111 -3.002 -3.149 112 HD2 TYR 16 HD1 TYR 16 1.607 -1.761 -4.813 113 HE1 TYR 16 HE2 TYR 16 -3.278 -1.437 -4.583 114 HE2 TYR 16 HE1 TYR 16 0.428 -0.172 -6.253 115 HH TYR 16 HH TYR 16 -3.084 -0.100 -6.370 116 H PHE 17 H PHE 17 1.665 -6.243 -4.949 117 HA PHE 17 HA PHE 17 3.188 -7.554 -2.780 118 1HB PHE 17 2HB PHE 17 1.736 -9.263 -3.230 119 2HB PHE 17 1HB PHE 17 1.352 -8.704 -4.837 120 HD1 PHE 17 HD1 PHE 17 3.269 -8.964 -6.606 121 HD2 PHE 17 HD2 PHE 17 3.008 -11.242 -3.014 122 HE1 PHE 17 HE1 PHE 17 4.663 -10.699 -7.602 123 HE2 PHE 17 HE2 PHE 17 4.398 -12.975 -4.008 124 HZ PHE 17 HZ PHE 17 5.231 -12.697 -6.341 125 H SER 18 H SER 18 5.172 -8.419 -3.384 126 HA SER 18 HA SER 18 6.525 -6.927 -5.546 127 1HB SER 18 2HB SER 18 7.492 -6.386 -3.436 128 2HB SER 18 1HB SER 18 7.501 -8.074 -2.905 129 HG SER 18 HG SER 18 9.141 -8.463 -4.084 130 H ASP 19 H ASP 19 7.383 -7.842 -7.117 131 HA ASP 19 HA ASP 19 6.968 -10.254 -8.263 132 1HB ASP 19 2HB ASP 19 9.078 -9.842 -9.606 133 2HB ASP 19 1HB ASP 19 8.003 -8.471 -9.529 134 H ASP 20 H ASP 20 9.438 -9.832 -5.828 135 HA ASP 20 HA ASP 20 11.094 -12.044 -6.438 136 1HB ASP 20 2HB ASP 20 11.886 -11.906 -4.172 137 2HB ASP 20 1HB ASP 20 11.448 -10.266 -4.615 138 H GLY 21 H GLY 21 7.952 -11.948 -5.032 139 1HA GLY 21 2HA GLY 21 6.544 -13.983 -5.313 140 2HA GLY 21 1HA GLY 21 7.913 -14.927 -4.720 141 H THR 22 H THR 22 6.950 -11.764 -3.513 142 HA THR 22 HA THR 22 5.799 -12.976 -1.070 143 HB THR 22 HB THR 22 8.166 -11.062 -1.135 144 HG1 THR 22 HG1 THR 22 7.652 -13.748 -0.396 145 1HG2 THR 22 2HG2 THR 22 6.368 -12.059 1.151 146 2HG2 THR 22 1HG2 THR 22 8.056 -11.685 1.456 147 3HG2 THR 22 3HG2 THR 22 6.971 -10.428 0.895 148 H PHE 23 H PHE 23 4.249 -11.861 -0.181 149 HA PHE 23 HA PHE 23 3.025 -9.660 -1.579 150 1HB PHE 23 2HB PHE 23 1.615 -11.235 -0.521 151 2HB PHE 23 1HB PHE 23 2.557 -11.237 0.945 152 HD1 PHE 23 HD2 PHE 23 0.480 -8.923 -1.150 153 HD2 PHE 23 HD1 PHE 23 1.764 -9.971 2.779 154 HE1 PHE 23 HE2 PHE 23 -1.034 -7.255 -0.205 155 HE2 PHE 23 HE1 PHE 23 0.240 -8.296 3.721 156 HZ PHE 23 HZ PHE 23 -1.162 -6.939 2.236 157 H VAL 24 H VAL 24 2.715 -7.520 -0.793 158 HA VAL 24 HA VAL 24 4.877 -6.564 1.025 159 HB VAL 24 HB VAL 24 3.477 -5.201 -1.321 160 1HG1 VAL 24 3HG1 VAL 24 5.657 -4.206 0.538 161 2HG1 VAL 24 2HG1 VAL 24 5.275 -3.466 -1.009 162 3HG1 VAL 24 1HG1 VAL 24 4.072 -3.485 0.269 163 1HG2 VAL 24 2HG2 VAL 24 5.216 -7.071 -1.776 164 2HG2 VAL 24 1HG2 VAL 24 5.525 -5.519 -2.521 165 3HG2 VAL 24 3HG2 VAL 24 6.405 -5.991 -1.076 166 H CYS 25 H CYS 25 1.660 -5.571 -0.054 167 HA CYS 25 HA CYS 25 0.488 -5.396 2.546 168 1HB CYS 25 2HB CYS 25 1.074 -3.463 3.317 169 2HB CYS 25 1HB CYS 25 2.160 -3.235 1.981 170 H GLU 26 H GLU 26 -1.491 -3.864 2.441 171 HA GLU 26 HA GLU 26 -2.932 -4.433 -0.104 172 1HB GLU 26 2HB GLU 26 -3.663 -4.643 2.666 173 2HB GLU 26 1HB GLU 26 -4.642 -3.357 2.010 174 1HG GLU 26 2HG GLU 26 -5.987 -5.176 1.480 175 2HG GLU 26 1HG GLU 26 -5.053 -5.077 0.001 176 H GLY 27 H GLY 27 -3.521 -2.864 -1.453 177 1HA GLY 27 2HA GLY 27 -2.664 -0.121 -1.057 178 2HA GLY 27 1HA GLY 27 -3.671 -0.717 -2.392 179 H GLU 28 H GLU 28 -3.671 0.974 0.537 180 HA GLU 28 HA GLU 28 -6.560 0.621 1.026 181 1HB GLU 28 2HB GLU 28 -4.530 0.636 2.750 182 2HB GLU 28 1HB GLU 28 -4.798 2.359 2.728 183 1HG GLU 28 2HG GLU 28 -7.411 1.236 2.978 184 2HG GLU 28 1HG GLU 28 -6.403 0.205 3.973 185 H SER 29 H SER 29 -5.205 2.503 -1.112 186 HA SER 29 HA SER 29 -6.702 5.028 -0.453 187 1HB SER 29 2HB SER 29 -4.311 4.345 -2.161 188 2HB SER 29 1HB SER 29 -5.257 5.808 -2.457 189 HG SER 29 HG SER 29 -4.451 5.014 0.137 190 H ASP 30 H ASP 30 -8.483 5.447 -1.609 191 HA ASP 30 HA ASP 30 -9.466 3.454 -3.487 192 1HB ASP 30 2HB ASP 30 -11.243 4.291 -2.271 193 2HB ASP 30 1HB ASP 30 -10.533 5.879 -2.102 194 HA PRO 31 HA PRO 31 -7.984 5.735 -7.128 195 1HB PRO 31 2HB PRO 31 -9.613 4.300 -8.972 196 2HB PRO 31 1HB PRO 31 -7.959 3.937 -8.519 197 1HG PRO 31 2HG PRO 31 -10.421 2.537 -7.723 198 2HG PRO 31 1HG PRO 31 -8.754 1.994 -7.596 199 1HD PRO 31 2HD PRO 31 -10.421 2.941 -5.463 200 2HD PRO 31 1HD PRO 31 -8.700 2.540 -5.365 201 NH1 ARG 32 NH2 ARG 32 -14.150 8.613 -10.870 202 NH2 ARG 32 NH1 ARG 32 -16.233 9.400 -10.353 203 H ARG 32 H ARG 32 -9.269 7.404 -5.913 204 HA ARG 32 HA ARG 32 -10.739 9.061 -7.539 205 1HB ARG 32 2HB ARG 32 -12.463 6.925 -6.468 206 2HB ARG 32 1HB ARG 32 -12.963 8.459 -5.794 207 1HG ARG 32 2HG ARG 32 -12.847 9.357 -8.234 208 2HG ARG 32 1HG ARG 32 -12.785 7.670 -8.708 209 1HD ARG 32 2HD ARG 32 -14.922 7.548 -7.017 210 2HD ARG 32 1HD ARG 32 -15.054 9.232 -7.509 211 HE ARG 32 HE ARG 32 -15.671 6.951 -9.149 212 1HH1 ARG 32 1HH2 ARG 32 -13.389 8.005 -10.644 213 2HH1 ARG 32 2HH2 ARG 32 -14.098 9.208 -11.671 214 1HH2 ARG 32 2HH1 ARG 32 -17.029 9.378 -9.747 215 2HH2 ARG 32 1HH1 ARG 32 -16.219 10.013 -11.142 216 H ASN 33 H ASN 33 -9.821 7.976 -4.391 217 HA ASN 33 HA ASN 33 -10.647 10.476 -3.096 218 1HB ASN 33 2HB ASN 33 -10.047 9.457 -1.028 219 2HB ASN 33 1HB ASN 33 -10.810 8.194 -1.958 220 1HD2 ASN 33 2HD2 ASN 33 -7.769 6.807 -0.324 221 2HD2 ASN 33 1HD2 ASN 33 -9.197 7.542 0.235 222 HA PRO 34 HA PRO 34 -6.447 12.102 -3.474 223 1HB PRO 34 2HB PRO 34 -6.788 14.395 -1.965 224 2HB PRO 34 1HB PRO 34 -7.355 14.226 -3.620 225 1HG PRO 34 2HG PRO 34 -8.946 14.144 -1.084 226 2HG PRO 34 1HG PRO 34 -9.452 14.643 -2.693 227 1HD PRO 34 2HD PRO 34 -9.970 12.077 -1.480 228 2HD PRO 34 1HD PRO 34 -10.258 12.541 -3.166 229 H LYS 35 H LYS 35 -6.428 9.917 -1.854 230 HA LYS 35 HA LYS 35 -6.031 10.407 0.907 231 1HB LYS 35 2HB LYS 35 -6.221 8.124 -0.273 232 2HB LYS 35 1HB LYS 35 -4.534 8.297 -0.696 233 1HG LYS 35 2HG LYS 35 -4.314 7.170 1.347 234 2HG LYS 35 1HG LYS 35 -4.219 8.809 1.902 235 1HD LYS 35 2HD LYS 35 -5.869 8.167 3.355 236 2HD LYS 35 1HD LYS 35 -6.920 8.569 2.016 237 1HE LYS 35 2HE LYS 35 -7.312 6.284 3.134 238 2HE LYS 35 1HE LYS 35 -7.181 6.271 1.385 239 1HZ LYS 35 1HZ LYS 35 -4.778 5.879 3.012 240 2HZ LYS 35 3HZ LYS 35 -5.871 4.604 2.788 241 3HZ LYS 35 2HZ LYS 35 -5.136 5.359 1.435 242 H ALA 36 H ALA 36 -4.429 11.206 2.056 243 HA ALA 36 HA ALA 36 -2.155 12.488 0.738 244 1HB ALA 36 3HB ALA 36 -2.890 12.233 3.687 245 2HB ALA 36 2HB ALA 36 -1.619 13.268 3.057 246 3HB ALA 36 1HB ALA 36 -3.298 13.586 2.646 247 H CYS 37 H CYS 37 -0.225 11.608 0.471 248 HA CYS 37 HA CYS 37 0.794 9.527 2.287 249 1HB CYS 37 2HB CYS 37 0.400 9.094 -0.677 250 2HB CYS 37 1HB CYS 37 1.412 8.082 0.312 251 HA PRO 38 HA PRO 38 4.685 11.429 0.908 252 1HB PRO 38 2HB PRO 38 6.252 9.236 1.876 253 2HB PRO 38 1HB PRO 38 6.024 10.798 2.635 254 1HG PRO 38 2HG PRO 38 4.922 8.260 3.504 255 2HG PRO 38 1HG PRO 38 4.738 9.831 4.263 256 1HD PRO 38 2HD PRO 38 2.763 8.357 2.691 257 2HD PRO 38 1HD PRO 38 2.546 9.878 3.577 258 NH1 ARG 39 NH1 ARG 39 6.442 13.220 -5.712 259 NH2 ARG 39 NH2 ARG 39 4.840 12.911 -7.310 260 H ARG 39 H ARG 39 6.118 10.990 -0.781 261 HA ARG 39 HA ARG 39 5.161 9.015 -2.734 262 1HB ARG 39 2HB ARG 39 5.858 11.496 -3.172 263 2HB ARG 39 1HB ARG 39 7.507 10.930 -3.074 264 1HG ARG 39 2HG ARG 39 7.162 10.669 -5.366 265 2HG ARG 39 1HG ARG 39 6.658 9.084 -4.829 266 1HD ARG 39 2HD ARG 39 4.980 10.038 -6.395 267 2HD ARG 39 1HD ARG 39 4.272 9.853 -4.797 268 HE ARG 39 HE ARG 39 4.028 12.183 -4.717 269 1HH1 ARG 39 2HH1 ARG 39 6.792 13.007 -4.800 270 2HH1 ARG 39 1HH1 ARG 39 6.938 13.855 -6.303 271 1HH2 ARG 39 1HH2 ARG 39 3.990 12.469 -7.596 272 2HH2 ARG 39 2HH2 ARG 39 5.310 13.541 -7.929 273 H ASN 40 H ASN 40 5.947 7.481 -0.899 274 HA ASN 40 HA ASN 40 8.768 6.821 -0.819 275 1HB ASN 40 2HB ASN 40 6.412 5.062 0.005 276 2HB ASN 40 1HB ASN 40 8.073 4.942 0.575 277 1HD2 ASN 40 2HD2 ASN 40 7.764 7.990 2.558 278 2HD2 ASN 40 1HD2 ASN 40 8.861 7.270 1.480 279 H CYS 41 H CYS 41 9.461 6.471 -2.893 280 HA CYS 41 HA CYS 41 8.197 4.869 -4.865 281 1HB CYS 41 2HB CYS 41 11.131 5.537 -4.376 282 2HB CYS 41 1HB CYS 41 10.582 4.683 -5.797 283 H ASP 42 H ASP 42 7.787 2.774 -4.817 284 HA ASP 42 HA ASP 42 9.471 0.972 -3.138 285 1HB ASP 42 2HB ASP 42 7.027 1.478 -2.468 286 2HB ASP 42 1HB ASP 42 6.558 0.503 -3.847 287 HA PRO 43 HA PRO 43 10.189 -0.497 -7.449 288 1HB PRO 43 2HB PRO 43 12.750 -1.451 -6.450 289 2HB PRO 43 1HB PRO 43 12.427 -0.252 -7.692 290 1HG PRO 43 2HG PRO 43 13.334 0.225 -5.006 291 2HG PRO 43 1HG PRO 43 12.955 1.428 -6.230 292 1HD PRO 43 2HD PRO 43 11.436 0.778 -3.856 293 2HD PRO 43 1HD PRO 43 11.063 2.004 -5.083 294 NH1 ARG 44 NH1 ARG 44 10.328 -1.807 -0.160 295 NH2 ARG 44 NH2 ARG 44 12.557 -2.240 0.081 296 H ARG 44 H ARG 44 10.232 -1.895 -4.317 297 HA ARG 44 HA ARG 44 10.632 -4.639 -4.990 298 1HB ARG 44 2HB ARG 44 9.456 -3.127 -2.665 299 2HB ARG 44 1HB ARG 44 9.001 -4.808 -2.797 300 1HG ARG 44 2HG ARG 44 10.967 -4.733 -1.423 301 2HG ARG 44 1HG ARG 44 11.468 -5.394 -2.964 302 1HD ARG 44 2HD ARG 44 13.076 -3.653 -2.138 303 2HD ARG 44 1HD ARG 44 12.342 -3.162 -3.656 304 HE ARG 44 HE ARG 44 11.369 -1.358 -2.523 305 1HH1 ARG 44 2HH1 ARG 44 9.541 -1.672 -0.762 306 2HH1 ARG 44 1HH1 ARG 44 10.213 -1.750 0.832 307 1HH2 ARG 44 1HH2 ARG 44 13.443 -2.432 -0.340 308 2HH2 ARG 44 2HH2 ARG 44 12.475 -2.190 1.077 309 H ILE 45 H ILE 45 7.666 -2.722 -4.625 310 HA ILE 45 HA ILE 45 5.842 -4.787 -5.266 311 HB ILE 45 HB ILE 45 5.761 -1.763 -5.322 312 1HG1 ILE 45 2HG1 ILE 45 3.750 -3.699 -4.144 313 2HG1 ILE 45 1HG1 ILE 45 5.314 -3.527 -3.384 314 1HG2 ILE 45 1HG2 ILE 45 3.550 -3.532 -6.516 315 2HG2 ILE 45 3HG2 ILE 45 3.351 -1.836 -6.116 316 3HG2 ILE 45 2HG2 ILE 45 4.456 -2.306 -7.386 317 1HD1 ILE 45 2HD1 ILE 45 3.447 -1.171 -3.907 318 2HD1 ILE 45 1HD1 ILE 45 3.593 -2.002 -2.369 319 3HD1 ILE 45 3HD1 ILE 45 4.959 -1.121 -3.024 320 H ALA 46 H ALA 46 4.958 -5.463 -7.026 321 HA ALA 46 HA ALA 46 6.006 -4.598 -9.686 322 1HB ALA 46 2HB ALA 46 5.821 -7.439 -8.633 323 2HB ALA 46 1HB ALA 46 6.203 -7.022 -10.299 324 3HB ALA 46 3HB ALA 46 7.284 -6.544 -9.000 325 OH TYR 47 OH TYR 47 6.310 -9.735 -12.216 326 H TYR 47 H TYR 47 3.528 -6.306 -7.874 327 HA TYR 47 HA TYR 47 1.512 -5.416 -9.842 328 1HB TYR 47 2HB TYR 47 1.200 -8.321 -9.156 329 2HB TYR 47 1HB TYR 47 0.828 -7.488 -10.644 330 HD1 TYR 47 HD1 TYR 47 2.601 -7.143 -12.366 331 HD2 TYR 47 HD2 TYR 47 3.382 -9.321 -8.797 332 HE1 TYR 47 HE1 TYR 47 4.635 -8.064 -13.371 333 HE2 TYR 47 HE2 TYR 47 5.418 -10.242 -9.803 334 HH TYR 47 HH TYR 47 6.663 -9.086 -12.829 335 H GLY 48 H GLY 48 -0.673 -6.370 -9.145 336 1HA GLY 48 2HA GLY 48 -0.963 -6.165 -6.167 337 2HA GLY 48 1HA GLY 48 -2.061 -5.354 -7.288 338 H ILE 49 H ILE 49 -1.467 -8.181 -5.569 339 HA ILE 49 HA ILE 49 -2.904 -10.036 -7.320 340 HB ILE 49 HB ILE 49 -2.101 -10.295 -4.366 341 1HG1 ILE 49 2HG1 ILE 49 -0.650 -11.499 -6.783 342 2HG1 ILE 49 1HG1 ILE 49 -0.146 -9.994 -6.049 343 1HG2 ILE 49 2HG2 ILE 49 -3.955 -11.864 -5.230 344 2HG2 ILE 49 1HG2 ILE 49 -2.779 -12.513 -6.356 345 3HG2 ILE 49 3HG2 ILE 49 -2.533 -12.683 -4.627 346 1HD1 ILE 49 3HD1 ILE 49 -0.368 -12.627 -4.540 347 2HD1 ILE 49 2HD1 ILE 49 1.112 -11.949 -5.178 348 3HD1 ILE 49 1HD1 ILE 49 0.243 -11.109 -3.901 349 H CYS 50 H CYS 50 -4.820 -8.939 -7.659 350 HA CYS 50 HA CYS 50 -6.550 -8.171 -5.411 351 1HB CYS 50 2HB CYS 50 -7.570 -8.221 -8.223 352 2HB CYS 50 1HB CYS 50 -7.818 -7.041 -6.973 353 HA PRO 51 HA PRO 51 -8.192 -12.336 -5.230 354 1HB PRO 51 2HB PRO 51 -10.705 -11.430 -4.074 355 2HB PRO 51 1HB PRO 51 -9.375 -12.269 -3.287 356 1HG PRO 51 2HG PRO 51 -10.085 -9.480 -3.040 357 2HG PRO 51 1HG PRO 51 -8.752 -10.315 -2.258 358 1HD PRO 51 2HD PRO 51 -8.612 -8.409 -4.431 359 2HD PRO 51 1HD PRO 51 -7.262 -9.252 -3.649 360 H LEU 52 H LEU 52 -9.942 -9.667 -6.520 361 HA LEU 52 HA LEU 52 -11.305 -11.432 -8.520 362 1HB LEU 52 2HB LEU 52 -12.311 -8.870 -7.191 363 2HB LEU 52 1HB LEU 52 -13.116 -9.637 -8.544 364 HG LEU 52 HG LEU 52 -12.574 -11.087 -5.904 365 1HD1 LEU 52 1HD1 LEU 52 -15.116 -9.675 -6.818 366 2HD1 LEU 52 3HD1 LEU 52 -14.957 -10.652 -5.367 367 3HD1 LEU 52 2HD1 LEU 52 -14.067 -9.147 -5.512 368 1HD2 LEU 52 3HD2 LEU 52 -14.289 -11.715 -8.349 369 2HD2 LEU 52 2HD2 LEU 52 -12.967 -12.671 -7.697 370 3HD2 LEU 52 1HD2 LEU 52 -14.477 -12.554 -6.818 371 H ALA 53 H ALA 53 -10.643 -11.028 -10.487 372 HA ALA 53 HA ALA 53 -9.607 -10.056 -12.322 373 1HB ALA 53 3HB ALA 53 -11.589 -8.435 -11.802 374 2HB ALA 53 2HB ALA 53 -10.381 -7.350 -11.131 375 3HB ALA 53 1HB ALA 53 -10.307 -7.808 -12.824 Start of MODEL 6 Raw file had 375 H/Q atoms Start of MODEL 6 1 1H ASP 1 2H ASP 1 9.836 2.307 -15.154 2 2H ASP 1 1H ASP 1 10.677 2.490 -16.618 3 3H ASP 1 3H ASP 1 11.245 3.254 -15.209 4 HA ASP 1 HA ASP 1 10.184 4.862 -16.609 5 1HB ASP 1 2HB ASP 1 7.682 4.569 -17.062 6 2HB ASP 1 1HB ASP 1 8.682 3.381 -17.871 7 NH1 ARG 2 NH2 ARG 2 10.011 9.881 -8.865 8 NH2 ARG 2 NH1 ARG 2 8.603 11.509 -9.627 9 H ARG 2 H ARG 2 10.983 4.689 -14.080 10 HA ARG 2 HA ARG 2 10.763 5.593 -11.961 11 1HB ARG 2 2HB ARG 2 10.103 7.580 -13.420 12 2HB ARG 2 1HB ARG 2 8.425 7.149 -13.177 13 1HG ARG 2 2HG ARG 2 9.391 7.186 -10.555 14 2HG ARG 2 1HG ARG 2 10.351 8.440 -11.313 15 1HD ARG 2 2HD ARG 2 8.377 9.679 -11.979 16 2HD ARG 2 1HD ARG 2 7.317 8.329 -11.582 17 HE ARG 2 HE ARG 2 7.402 8.972 -9.328 18 1HH1 ARG 2 1HH2 ARG 2 10.215 8.909 -8.759 19 2HH1 ARG 2 2HH2 ARG 2 10.646 10.569 -8.512 20 1HH2 ARG 2 2HH1 ARG 2 7.753 11.757 -10.091 21 2HH2 ARG 2 1HH1 ARG 2 9.215 12.223 -9.288 22 H ILE 3 H ILE 3 10.146 3.548 -11.180 23 HA ILE 3 HA ILE 3 7.307 2.956 -10.728 24 HB ILE 3 HB ILE 3 8.991 1.225 -11.441 25 1HG1 ILE 3 2HG1 ILE 3 8.360 -0.573 -9.875 26 2HG1 ILE 3 1HG1 ILE 3 7.769 0.589 -8.712 27 1HG2 ILE 3 3HG2 ILE 3 10.248 1.685 -8.706 28 2HG2 ILE 3 2HG2 ILE 3 10.632 0.356 -9.781 29 3HG2 ILE 3 1HG2 ILE 3 10.975 2.005 -10.266 30 1HD1 ILE 3 3HD1 ILE 3 6.709 0.535 -11.558 31 2HD1 ILE 3 2HD1 ILE 3 6.037 -0.498 -10.307 32 3HD1 ILE 3 1HD1 ILE 3 5.963 1.248 -10.134 33 H CYS 4 H CYS 4 7.978 5.294 -9.541 34 HA CYS 4 HA CYS 4 8.597 4.860 -6.716 35 1HB CYS 4 2HB CYS 4 8.261 7.188 -8.534 36 2HB CYS 4 1HB CYS 4 7.923 7.501 -6.852 37 H THR 5 H THR 5 6.452 3.433 -7.323 38 HA THR 5 HA THR 5 4.000 4.841 -6.467 39 HB THR 5 HB THR 5 3.151 2.258 -6.686 40 HG1 THR 5 HG1 THR 5 5.522 1.796 -6.960 41 1HG2 THR 5 3HG2 THR 5 4.053 3.953 -9.075 42 2HG2 THR 5 2HG2 THR 5 2.896 2.627 -9.151 43 3HG2 THR 5 1HG2 THR 5 2.495 4.093 -8.271 44 H ASN 6 H ASN 6 2.882 4.302 -4.663 45 HA ASN 6 HA ASN 6 4.437 2.977 -2.449 46 1HB ASN 6 2HB ASN 6 3.407 4.554 -0.926 47 2HB ASN 6 1HB ASN 6 3.964 5.513 -2.277 48 1HD2 ASN 6 2HD2 ASN 6 0.636 6.853 -1.788 49 2HD2 ASN 6 1HD2 ASN 6 2.212 7.036 -1.211 50 H CYS 7 H CYS 7 2.381 2.698 -0.659 51 HA CYS 7 HA CYS 7 0.543 0.780 -2.079 52 1HB CYS 7 2HB CYS 7 2.358 0.053 -0.222 53 2HB CYS 7 1HB CYS 7 1.043 0.471 0.853 54 H CYS 8 H CYS 8 0.883 3.303 0.242 55 HA CYS 8 HA CYS 8 -1.633 3.338 1.526 56 1HB CYS 8 2HB CYS 8 0.242 4.687 2.230 57 2HB CYS 8 1HB CYS 8 0.325 5.481 0.701 58 H ALA 9 H ALA 9 -0.498 5.132 -1.225 59 HA ALA 9 HA ALA 9 -3.224 5.867 -2.108 60 1HB ALA 9 2HB ALA 9 -1.188 7.441 -2.207 61 2HB ALA 9 1HB ALA 9 -0.620 6.475 -3.559 62 3HB ALA 9 3HB ALA 9 -2.145 7.334 -3.670 63 H GLY 10 H GLY 10 -2.487 3.078 -2.104 64 1HA GLY 10 2HA GLY 10 -1.950 2.201 -4.819 65 2HA GLY 10 1HA GLY 10 -2.415 1.176 -3.468 66 H THR 11 H THR 11 -4.352 0.287 -3.604 67 HA THR 11 HA THR 11 -6.683 1.666 -4.734 68 HB THR 11 HB THR 11 -7.081 -0.522 -6.259 69 HG1 THR 11 HG1 THR 11 -5.277 -1.615 -6.621 70 1HG2 THR 11 3HG2 THR 11 -6.375 1.928 -7.075 71 2HG2 THR 11 2HG2 THR 11 -4.777 1.216 -7.236 72 3HG2 THR 11 1HG2 THR 11 -6.125 0.568 -8.153 73 H LYS 12 H LYS 12 -8.092 1.378 -3.174 74 HA LYS 12 HA LYS 12 -8.156 -0.457 -1.119 75 1HB LYS 12 2HB LYS 12 -10.105 1.351 -2.375 76 2HB LYS 12 1HB LYS 12 -10.885 -0.011 -1.613 77 1HG LYS 12 2HG LYS 12 -8.797 1.661 -0.187 78 2HG LYS 12 1HG LYS 12 -10.505 2.016 -0.142 79 1HD LYS 12 2HD LYS 12 -10.798 -0.467 0.658 80 2HD LYS 12 1HD LYS 12 -9.085 -0.379 1.025 81 1HE LYS 12 2HE LYS 12 -9.563 1.730 2.376 82 2HE LYS 12 1HE LYS 12 -11.279 1.433 2.124 83 1HZ LYS 12 2HZ LYS 12 -9.385 -0.441 3.391 84 2HZ LYS 12 1HZ LYS 12 -10.485 0.548 4.225 85 3HZ LYS 12 3HZ LYS 12 -11.055 -0.689 3.208 86 H GLY 13 H GLY 13 -7.780 -2.520 -1.487 87 1HA GLY 13 2HA GLY 13 -9.249 -4.616 -1.571 88 2HA GLY 13 1HA GLY 13 -9.732 -4.076 -3.162 89 H CYS 14 H CYS 14 -6.788 -3.272 -3.673 90 HA CYS 14 HA CYS 14 -6.045 -5.922 -4.710 91 1HB CYS 14 2HB CYS 14 -4.834 -3.176 -5.008 92 2HB CYS 14 1HB CYS 14 -4.145 -4.601 -5.733 93 H LYS 15 H LYS 15 -4.279 -7.089 -4.141 94 HA LYS 15 HA LYS 15 -3.014 -6.399 -1.537 95 1HB LYS 15 2HB LYS 15 -2.982 -9.016 -3.115 96 2HB LYS 15 1HB LYS 15 -2.383 -8.789 -1.486 97 1HG LYS 15 2HG LYS 15 -4.868 -7.890 -1.033 98 2HG LYS 15 1HG LYS 15 -5.238 -8.792 -2.485 99 1HD LYS 15 2HD LYS 15 -5.566 -10.479 -0.931 100 2HD LYS 15 1HD LYS 15 -3.860 -10.735 -1.233 101 1HE LYS 15 2HE LYS 15 -3.351 -9.214 0.736 102 2HE LYS 15 1HE LYS 15 -5.079 -9.143 1.063 103 1HZ LYS 15 2HZ LYS 15 -5.050 -11.586 1.222 104 2HZ LYS 15 1HZ LYS 15 -3.358 -11.546 1.083 105 3HZ LYS 15 3HZ LYS 15 -4.118 -10.809 2.412 106 OH TYR 16 OH TYR 16 -1.935 0.060 -6.075 107 H TYR 16 H TYR 16 -1.449 -4.962 -2.069 108 HA TYR 16 HA TYR 16 0.254 -5.091 -4.365 109 1HB TYR 16 2HB TYR 16 0.267 -3.656 -1.717 110 2HB TYR 16 1HB TYR 16 1.718 -3.577 -2.719 111 HD1 TYR 16 HD2 TYR 16 -2.011 -3.187 -2.934 112 HD2 TYR 16 HD1 TYR 16 1.770 -2.003 -4.500 113 HE1 TYR 16 HE2 TYR 16 -3.120 -1.555 -4.378 114 HE2 TYR 16 HE1 TYR 16 0.655 -0.371 -5.943 115 HH TYR 16 HH TYR 16 -1.381 0.842 -6.113 116 H PHE 17 H PHE 17 1.747 -6.472 -4.804 117 HA PHE 17 HA PHE 17 3.267 -7.835 -2.664 118 1HB PHE 17 2HB PHE 17 1.685 -9.436 -3.086 119 2HB PHE 17 1HB PHE 17 1.334 -8.863 -4.690 120 HD1 PHE 17 HD1 PHE 17 3.373 -9.241 -6.423 121 HD2 PHE 17 HD2 PHE 17 2.596 -11.559 -2.929 122 HE1 PHE 17 HE1 PHE 17 4.566 -11.118 -7.395 123 HE2 PHE 17 HE2 PHE 17 3.785 -13.440 -3.901 124 HZ PHE 17 HZ PHE 17 4.778 -13.224 -6.174 125 H SER 18 H SER 18 5.162 -8.904 -3.402 126 HA SER 18 HA SER 18 6.554 -7.394 -5.548 127 1HB SER 18 2HB SER 18 7.621 -6.972 -3.456 128 2HB SER 18 1HB SER 18 7.584 -8.675 -2.984 129 HG SER 18 HG SER 18 9.133 -7.315 -4.812 130 H ASP 19 H ASP 19 7.317 -8.357 -7.153 131 HA ASP 19 HA ASP 19 6.693 -10.804 -8.207 132 1HB ASP 19 2HB ASP 19 8.844 -10.448 -9.647 133 2HB ASP 19 1HB ASP 19 7.584 -9.237 -9.699 134 H ASP 20 H ASP 20 9.142 -10.300 -5.826 135 HA ASP 20 HA ASP 20 10.914 -12.424 -6.318 136 1HB ASP 20 2HB ASP 20 11.573 -12.180 -4.019 137 2HB ASP 20 1HB ASP 20 10.971 -10.593 -4.465 138 H GLY 21 H GLY 21 7.711 -12.425 -5.062 139 1HA GLY 21 2HA GLY 21 6.340 -14.465 -5.470 140 2HA GLY 21 1HA GLY 21 7.679 -15.403 -4.806 141 H THR 22 H THR 22 6.717 -12.263 -3.511 142 HA THR 22 HA THR 22 5.298 -13.557 -1.263 143 HB THR 22 HB THR 22 7.782 -11.843 -0.963 144 HG1 THR 22 HG1 THR 22 8.548 -13.754 -1.176 145 1HG2 THR 22 3HG2 THR 22 5.802 -13.037 1.074 146 2HG2 THR 22 2HG2 THR 22 7.476 -12.772 1.526 147 3HG2 THR 22 1HG2 THR 22 6.469 -11.413 1.078 148 H PHE 23 H PHE 23 3.967 -12.286 -0.134 149 HA PHE 23 HA PHE 23 2.853 -9.972 -1.442 150 1HB PHE 23 2HB PHE 23 1.385 -11.435 -0.256 151 2HB PHE 23 1HB PHE 23 2.418 -11.455 1.149 152 HD1 PHE 23 HD2 PHE 23 2.437 -9.473 2.710 153 HD2 PHE 23 HD1 PHE 23 -0.198 -9.626 -0.639 154 HE1 PHE 23 HE2 PHE 23 1.120 -7.638 3.661 155 HE2 PHE 23 HE1 PHE 23 -1.506 -7.798 0.316 156 HZ PHE 23 HZ PHE 23 -0.856 -6.791 2.466 157 H VAL 24 H VAL 24 2.705 -7.797 -0.438 158 HA VAL 24 HA VAL 24 5.003 -7.184 1.361 159 HB VAL 24 HB VAL 24 4.187 -5.896 -1.259 160 1HG1 VAL 24 2HG1 VAL 24 4.576 -4.062 0.433 161 2HG1 VAL 24 1HG1 VAL 24 6.189 -4.711 0.700 162 3HG1 VAL 24 3HG1 VAL 24 5.723 -4.082 -0.874 163 1HG2 VAL 24 3HG2 VAL 24 6.778 -7.082 -0.195 164 2HG2 VAL 24 2HG2 VAL 24 5.774 -7.711 -1.494 165 3HG2 VAL 24 1HG2 VAL 24 6.654 -6.208 -1.712 166 H CYS 25 H CYS 25 2.032 -5.862 0.029 167 HA CYS 25 HA CYS 25 1.068 -4.953 2.616 168 1HB CYS 25 2HB CYS 25 1.134 -2.526 2.031 169 2HB CYS 25 1HB CYS 25 2.757 -3.189 2.041 170 H GLU 26 H GLU 26 -0.878 -3.303 2.014 171 HA GLU 26 HA GLU 26 -2.358 -4.401 -0.332 172 1HB GLU 26 2HB GLU 26 -3.032 -4.496 2.552 173 2HB GLU 26 1HB GLU 26 -4.323 -3.879 1.562 174 1HG GLU 26 2HG GLU 26 -4.583 -5.841 0.322 175 2HG GLU 26 1HG GLU 26 -2.941 -6.378 0.630 176 H GLY 27 H GLY 27 -3.441 -3.009 -1.488 177 1HA GLY 27 2HA GLY 27 -2.991 -0.171 -1.203 178 2HA GLY 27 1HA GLY 27 -4.023 -0.956 -2.405 179 H GLU 28 H GLU 28 -4.046 0.996 0.267 180 HA GLU 28 HA GLU 28 -6.882 0.339 0.948 181 1HB GLU 28 2HB GLU 28 -4.696 1.616 2.642 182 2HB GLU 28 1HB GLU 28 -6.353 1.439 3.175 183 1HG GLU 28 2HG GLU 28 -4.348 -0.773 2.609 184 2HG GLU 28 1HG GLU 28 -5.180 -0.434 4.111 185 H SER 29 H SER 29 -5.935 2.197 -1.195 186 HA SER 29 HA SER 29 -6.924 4.826 -0.191 187 1HB SER 29 2HB SER 29 -6.463 5.216 -2.896 188 2HB SER 29 1HB SER 29 -5.221 5.407 -1.660 189 HG SER 29 HG SER 29 -5.857 3.005 -3.026 190 H ASP 30 H ASP 30 -9.039 4.926 -0.047 191 HA ASP 30 HA ASP 30 -10.793 3.455 -1.868 192 1HB ASP 30 2HB ASP 30 -11.110 3.829 0.721 193 2HB ASP 30 1HB ASP 30 -11.718 5.398 0.248 194 HA PRO 31 HA PRO 31 -11.623 7.215 -4.283 195 1HB PRO 31 2HB PRO 31 -13.815 6.119 -5.692 196 2HB PRO 31 1HB PRO 31 -12.137 6.085 -6.202 197 1HG PRO 31 2HG PRO 31 -13.776 3.879 -5.119 198 2HG PRO 31 1HG PRO 31 -12.277 3.794 -6.032 199 1HD PRO 31 2HD PRO 31 -12.584 3.413 -3.206 200 2HD PRO 31 1HD PRO 31 -11.054 3.510 -4.095 201 NH1 ARG 32 NH1 ARG 32 -17.548 5.812 -4.031 202 NH2 ARG 32 NH2 ARG 32 -19.753 5.512 -3.541 203 H ARG 32 H ARG 32 -12.184 7.862 -2.061 204 HA ARG 32 HA ARG 32 -14.489 9.334 -1.836 205 1HB ARG 32 2HB ARG 32 -15.028 6.511 -1.188 206 2HB ARG 32 1HB ARG 32 -15.278 7.495 0.234 207 1HG ARG 32 2HG ARG 32 -16.855 8.901 -0.873 208 2HG ARG 32 1HG ARG 32 -16.426 8.277 -2.454 209 1HD ARG 32 2HD ARG 32 -17.194 5.933 -1.271 210 2HD ARG 32 1HD ARG 32 -18.190 7.065 -0.362 211 HE ARG 32 HE ARG 32 -19.123 7.851 -2.513 212 1HH1 ARG 32 2HH1 ARG 32 -16.678 6.274 -3.865 213 2HH1 ARG 32 1HH1 ARG 32 -17.602 5.103 -4.734 214 1HH2 ARG 32 1HH2 ARG 32 -20.554 5.768 -2.999 215 2HH2 ARG 32 2HH2 ARG 32 -19.824 4.792 -4.232 216 H ASN 33 H ASN 33 -11.990 7.485 -0.194 217 HA ASN 33 HA ASN 33 -12.195 9.211 2.178 218 1HB ASN 33 2HB ASN 33 -10.556 7.777 3.206 219 2HB ASN 33 1HB ASN 33 -11.744 6.777 2.414 220 1HD2 ASN 33 2HD2 ASN 33 -8.561 5.147 1.762 221 2HD2 ASN 33 1HD2 ASN 33 -9.602 5.462 3.054 222 HA PRO 34 HA PRO 34 -8.901 11.909 0.697 223 1HB PRO 34 2HB PRO 34 -8.482 13.292 3.085 224 2HB PRO 34 1HB PRO 34 -9.760 13.646 1.935 225 1HG PRO 34 2HG PRO 34 -9.962 12.271 4.572 226 2HG PRO 34 1HG PRO 34 -11.198 13.156 3.686 227 1HD PRO 34 2HD PRO 34 -10.938 10.301 3.826 228 2HD PRO 34 1HD PRO 34 -12.015 11.220 2.758 229 H LYS 35 H LYS 35 -7.773 9.689 0.659 230 HA LYS 35 HA LYS 35 -5.969 9.084 2.865 231 1HB LYS 35 2HB LYS 35 -6.969 7.379 1.264 232 2HB LYS 35 1HB LYS 35 -5.916 7.998 0.012 233 1HG LYS 35 2HG LYS 35 -4.212 6.705 0.777 234 2HG LYS 35 1HG LYS 35 -4.245 7.514 2.327 235 1HD LYS 35 2HD LYS 35 -6.169 5.282 1.628 236 2HD LYS 35 1HD LYS 35 -4.600 4.955 2.326 237 1HE LYS 35 2HE LYS 35 -5.196 5.833 4.402 238 2HE LYS 35 1HE LYS 35 -6.350 6.975 3.731 239 1HZ LYS 35 3HZ LYS 35 -7.190 4.373 3.134 240 2HZ LYS 35 2HZ LYS 35 -6.851 4.467 4.794 241 3HZ LYS 35 1HZ LYS 35 -7.959 5.545 4.092 242 H ALA 36 H ALA 36 -4.857 11.015 3.104 243 HA ALA 36 HA ALA 36 -3.216 12.154 0.966 244 1HB ALA 36 2HB ALA 36 -3.382 12.694 3.963 245 2HB ALA 36 1HB ALA 36 -2.373 13.622 2.862 246 3HB ALA 36 3HB ALA 36 -4.121 13.646 2.685 247 H CYS 37 H CYS 37 -1.678 10.816 0.294 248 HA CYS 37 HA CYS 37 0.034 9.387 2.254 249 1HB CYS 37 2HB CYS 37 -0.130 8.991 -0.715 250 2HB CYS 37 1HB CYS 37 0.692 7.973 0.432 251 HA PRO 38 HA PRO 38 3.712 11.602 0.703 252 1HB PRO 38 2HB PRO 38 5.465 9.549 1.639 253 2HB PRO 38 1HB PRO 38 5.143 11.102 2.397 254 1HG PRO 38 2HG PRO 38 4.267 8.476 3.296 255 2HG PRO 38 1HG PRO 38 4.016 10.023 4.086 256 1HD PRO 38 2HD PRO 38 2.086 8.426 2.580 257 2HD PRO 38 1HD PRO 38 1.795 9.912 3.506 258 NH1 ARG 39 NH1 ARG 39 6.273 14.661 -0.205 259 NH2 ARG 39 NH2 ARG 39 4.271 15.079 -1.221 260 H ARG 39 H ARG 39 5.275 11.093 -0.916 261 HA ARG 39 HA ARG 39 4.311 9.105 -2.869 262 1HB ARG 39 2HB ARG 39 5.954 10.264 -4.387 263 2HB ARG 39 1HB ARG 39 4.787 11.353 -3.678 264 1HG ARG 39 2HG ARG 39 7.089 11.208 -1.890 265 2HG ARG 39 1HG ARG 39 7.668 11.477 -3.518 266 1HD ARG 39 2HD ARG 39 7.273 13.650 -2.552 267 2HD ARG 39 1HD ARG 39 5.962 13.391 -3.697 268 HE ARG 39 HE ARG 39 4.821 12.445 -1.434 269 1HH1 ARG 39 2HH1 ARG 39 7.059 14.056 -0.080 270 2HH1 ARG 39 1HH1 ARG 39 6.221 15.524 0.298 271 1HH2 ARG 39 1HH2 ARG 39 3.557 14.788 -1.856 272 2HH2 ARG 39 2HH2 ARG 39 4.184 15.950 -0.735 273 H ASN 40 H ASN 40 5.064 7.595 -1.021 274 HA ASN 40 HA ASN 40 7.820 6.945 -0.675 275 1HB ASN 40 2HB ASN 40 5.589 4.889 -0.454 276 2HB ASN 40 1HB ASN 40 7.050 5.021 0.505 277 1HD2 ASN 40 2HD2 ASN 40 5.702 7.430 2.736 278 2HD2 ASN 40 1HD2 ASN 40 7.125 6.699 2.173 279 H CYS 41 H CYS 41 9.110 6.433 -2.291 280 HA CYS 41 HA CYS 41 8.199 5.149 -4.724 281 1HB CYS 41 2HB CYS 41 10.982 5.765 -3.645 282 2HB CYS 41 1HB CYS 41 10.702 5.060 -5.215 283 H ASP 42 H ASP 42 7.736 3.027 -4.829 284 HA ASP 42 HA ASP 42 9.357 1.133 -3.187 285 1HB ASP 42 2HB ASP 42 6.802 1.574 -2.575 286 2HB ASP 42 1HB ASP 42 6.469 0.589 -3.981 287 HA PRO 43 HA PRO 43 9.958 -0.214 -7.576 288 1HB PRO 43 2HB PRO 43 12.727 -0.723 -6.858 289 2HB PRO 43 1HB PRO 43 12.115 0.428 -8.030 290 1HG PRO 43 2HG PRO 43 13.234 1.009 -5.457 291 2HG PRO 43 1HG PRO 43 12.527 2.158 -6.583 292 1HD PRO 43 2HD PRO 43 11.397 1.159 -4.076 293 2HD PRO 43 1HD PRO 43 10.769 2.437 -5.128 294 NH1 ARG 44 NH2 ARG 44 7.954 -3.774 -1.484 295 NH2 ARG 44 NH1 ARG 44 8.642 -2.668 0.388 296 H ARG 44 H ARG 44 10.677 -1.347 -4.421 297 HA ARG 44 HA ARG 44 11.385 -4.045 -4.931 298 1HB ARG 44 2HB ARG 44 11.640 -2.884 -2.761 299 2HB ARG 44 1HB ARG 44 9.909 -2.813 -2.568 300 1HG ARG 44 2HG ARG 44 9.861 -5.361 -2.569 301 2HG ARG 44 1HG ARG 44 11.608 -5.353 -2.714 302 1HD ARG 44 2HD ARG 44 11.447 -5.505 -0.394 303 2HD ARG 44 1HD ARG 44 11.407 -3.755 -0.522 304 HE ARG 44 HE ARG 44 9.268 -5.388 0.435 305 1HH1 ARG 44 1HH2 ARG 44 8.028 -4.570 -2.085 306 2HH1 ARG 44 2HH2 ARG 44 7.307 -3.042 -1.697 307 1HH2 ARG 44 2HH1 ARG 44 9.224 -2.636 1.200 308 2HH2 ARG 44 1HH1 ARG 44 8.011 -1.917 0.191 309 H ILE 45 H ILE 45 8.257 -2.464 -4.872 310 HA ILE 45 HA ILE 45 6.723 -4.947 -4.883 311 HB ILE 45 HB ILE 45 6.154 -1.987 -5.011 312 1HG1 ILE 45 2HG1 ILE 45 4.484 -4.132 -3.664 313 2HG1 ILE 45 1HG1 ILE 45 6.053 -3.731 -3.011 314 1HG2 ILE 45 3HG2 ILE 45 4.098 -3.998 -6.041 315 2HG2 ILE 45 2HG2 ILE 45 3.756 -2.327 -5.631 316 3HG2 ILE 45 1HG2 ILE 45 4.819 -2.693 -6.972 317 1HD1 ILE 45 1HD1 ILE 45 4.878 -1.201 -3.401 318 2HD1 ILE 45 3HD1 ILE 45 3.548 -2.202 -2.851 319 3HD1 ILE 45 2HD1 ILE 45 4.996 -2.054 -1.874 320 H ALA 46 H ALA 46 5.430 -5.642 -6.644 321 HA ALA 46 HA ALA 46 6.621 -5.078 -9.330 322 1HB ALA 46 1HB ALA 46 5.436 -7.648 -8.220 323 2HB ALA 46 3HB ALA 46 6.008 -7.430 -9.871 324 3HB ALA 46 2HB ALA 46 7.129 -7.306 -8.531 325 OH TYR 47 OH TYR 47 3.769 -11.433 -9.670 326 H TYR 47 H TYR 47 3.703 -5.987 -7.576 327 HA TYR 47 HA TYR 47 2.016 -4.224 -9.085 328 1HB TYR 47 2HB TYR 47 0.631 -6.189 -10.194 329 2HB TYR 47 1HB TYR 47 2.105 -5.682 -10.982 330 HD1 TYR 47 HD1 TYR 47 0.815 -8.204 -8.520 331 HD2 TYR 47 HD2 TYR 47 3.824 -7.254 -11.386 332 HE1 TYR 47 HE1 TYR 47 1.710 -10.477 -8.347 333 HE2 TYR 47 HE2 TYR 47 4.710 -9.526 -11.206 334 HH TYR 47 HH TYR 47 4.689 -11.372 -9.404 335 H GLY 48 H GLY 48 -0.386 -4.975 -8.833 336 1HA GLY 48 2HA GLY 48 -0.750 -5.771 -5.972 337 2HA GLY 48 1HA GLY 48 -1.828 -4.711 -6.870 338 H ILE 49 H ILE 49 -1.303 -7.852 -5.830 339 HA ILE 49 HA ILE 49 -2.735 -9.235 -7.977 340 HB ILE 49 HB ILE 49 -2.046 -10.167 -5.129 341 1HG1 ILE 49 2HG1 ILE 49 -0.496 -10.739 -7.713 342 2HG1 ILE 49 1HG1 ILE 49 0.008 -9.569 -6.510 343 1HG2 ILE 49 3HG2 ILE 49 -3.895 -11.420 -6.468 344 2HG2 ILE 49 2HG2 ILE 49 -2.619 -11.910 -7.566 345 3HG2 ILE 49 1HG2 ILE 49 -2.570 -12.398 -5.880 346 1HD1 ILE 49 3HD1 ILE 49 0.135 -11.361 -4.801 347 2HD1 ILE 49 2HD1 ILE 49 -0.360 -12.547 -6.002 348 3HD1 ILE 49 1HD1 ILE 49 1.167 -11.712 -6.180 349 H CYS 50 H CYS 50 -4.611 -8.056 -8.109 350 HA CYS 50 HA CYS 50 -6.352 -7.671 -5.783 351 1HB CYS 50 2HB CYS 50 -7.213 -7.154 -8.612 352 2HB CYS 50 1HB CYS 50 -7.656 -6.305 -7.160 353 HA PRO 51 HA PRO 51 -8.503 -11.542 -6.559 354 1HB PRO 51 2HB PRO 51 -10.828 -10.817 -5.064 355 2HB PRO 51 1HB PRO 51 -9.460 -11.768 -4.510 356 1HG PRO 51 2HG PRO 51 -10.137 -9.004 -3.826 357 2HG PRO 51 1HG PRO 51 -8.903 -10.032 -3.113 358 1HD PRO 51 2HD PRO 51 -8.494 -7.831 -4.934 359 2HD PRO 51 1HD PRO 51 -7.261 -8.923 -4.275 360 H LEU 52 H LEU 52 -10.130 -12.264 -7.905 361 HA LEU 52 HA LEU 52 -12.132 -10.419 -9.001 362 1HB LEU 52 2HB LEU 52 -9.867 -10.131 -10.299 363 2HB LEU 52 1HB LEU 52 -10.181 -11.726 -10.942 364 HG LEU 52 HG LEU 52 -12.573 -10.710 -11.558 365 1HD1 LEU 52 1HD1 LEU 52 -10.845 -8.198 -11.354 366 2HD1 LEU 52 3HD1 LEU 52 -12.462 -8.274 -12.037 367 3HD1 LEU 52 2HD1 LEU 52 -12.220 -8.564 -10.325 368 1HD2 LEU 52 2HD2 LEU 52 -10.031 -9.939 -13.054 369 2HD2 LEU 52 1HD2 LEU 52 -10.918 -11.445 -13.237 370 3HD2 LEU 52 3HD2 LEU 52 -11.648 -9.931 -13.740 371 H ALA 53 H ALA 53 -13.890 -11.570 -8.971 372 HA ALA 53 HA ALA 53 -14.103 -14.161 -10.281 373 1HB ALA 53 1HB ALA 53 -14.446 -13.967 -7.254 374 2HB ALA 53 3HB ALA 53 -14.935 -15.355 -8.215 375 3HB ALA 53 2HB ALA 53 -13.237 -14.917 -8.105 Start of MODEL 7 Raw file had 375 H/Q atoms Start of MODEL 7 1 1H ASP 1 1H ASP 1 14.075 5.439 -16.142 2 2H ASP 1 3H ASP 1 14.489 3.794 -16.051 3 3H ASP 1 2H ASP 1 13.358 4.320 -17.201 4 HA ASP 1 HA ASP 1 11.803 4.904 -15.503 5 1HB ASP 1 2HB ASP 1 12.009 2.476 -16.348 6 2HB ASP 1 1HB ASP 1 12.910 2.120 -14.886 7 NH1 ARG 2 NH2 ARG 2 11.731 10.569 -14.321 8 NH2 ARG 2 NH1 ARG 2 12.238 12.121 -12.723 9 H ARG 2 H ARG 2 11.314 5.215 -13.366 10 HA ARG 2 HA ARG 2 13.261 4.720 -11.227 11 1HB ARG 2 2HB ARG 2 13.387 7.158 -10.598 12 2HB ARG 2 1HB ARG 2 14.140 6.827 -12.140 13 1HG ARG 2 2HG ARG 2 12.674 8.129 -13.301 14 2HG ARG 2 1HG ARG 2 11.272 7.511 -12.451 15 1HD ARG 2 2HD ARG 2 11.823 8.978 -10.495 16 2HD ARG 2 1HD ARG 2 13.195 9.630 -11.385 17 HE ARG 2 HE ARG 2 10.351 10.195 -11.904 18 1HH1 ARG 2 1HH2 ARG 2 11.359 9.670 -14.552 19 2HH1 ARG 2 2HH2 ARG 2 12.081 11.168 -15.041 20 1HH2 ARG 2 2HH1 ARG 2 12.245 12.385 -11.758 21 2HH2 ARG 2 1HH1 ARG 2 12.596 12.746 -13.417 22 H ILE 3 H ILE 3 10.864 3.631 -11.566 23 HA ILE 3 HA ILE 3 8.524 4.706 -10.636 24 HB ILE 3 HB ILE 3 8.827 2.376 -11.462 25 1HG1 ILE 3 2HG1 ILE 3 7.389 1.190 -9.638 26 2HG1 ILE 3 1HG1 ILE 3 7.431 2.704 -8.765 27 1HG2 ILE 3 2HG2 ILE 3 10.933 1.886 -10.153 28 2HG2 ILE 3 1HG2 ILE 3 9.944 1.724 -8.713 29 3HG2 ILE 3 3HG2 ILE 3 9.731 0.611 -10.049 30 1HD1 ILE 3 1HD1 ILE 3 6.511 2.476 -11.667 31 2HD1 ILE 3 3HD1 ILE 3 5.417 2.405 -10.298 32 3HD1 ILE 3 2HD1 ILE 3 6.333 3.869 -10.611 33 H CYS 4 H CYS 4 7.701 5.464 -8.834 34 HA CYS 4 HA CYS 4 9.015 4.948 -6.239 35 1HB CYS 4 2HB CYS 4 8.611 7.513 -7.716 36 2HB CYS 4 1HB CYS 4 8.333 7.564 -6.002 37 H THR 5 H THR 5 6.937 3.588 -7.054 38 HA THR 5 HA THR 5 4.378 4.731 -6.234 39 HB THR 5 HB THR 5 4.539 2.943 -8.044 40 HG1 THR 5 HG1 THR 5 2.819 1.780 -7.151 41 1HG2 THR 5 1HG2 THR 5 6.363 1.556 -6.781 42 2HG2 THR 5 3HG2 THR 5 5.081 1.023 -5.708 43 3HG2 THR 5 2HG2 THR 5 5.018 0.626 -7.417 44 H ASN 6 H ASN 6 3.075 3.472 -4.577 45 HA ASN 6 HA ASN 6 4.600 2.316 -2.333 46 1HB ASN 6 2HB ASN 6 3.594 3.963 -0.684 47 2HB ASN 6 1HB ASN 6 4.696 4.743 -1.796 48 1HD2 ASN 6 2HD2 ASN 6 1.729 6.923 -1.661 49 2HD2 ASN 6 1HD2 ASN 6 3.003 6.500 -0.630 50 H CYS 7 H CYS 7 3.285 1.088 -0.964 51 HA CYS 7 HA CYS 7 0.803 0.153 -2.185 52 1HB CYS 7 2HB CYS 7 2.311 -1.430 -1.081 53 2HB CYS 7 1HB CYS 7 2.145 -0.565 0.427 54 H CYS 8 H CYS 8 1.650 2.417 0.231 55 HA CYS 8 HA CYS 8 -0.702 2.443 1.846 56 1HB CYS 8 2HB CYS 8 1.355 3.635 2.435 57 2HB CYS 8 1HB CYS 8 1.222 4.652 1.037 58 H ALA 9 H ALA 9 0.258 4.498 -0.816 59 HA ALA 9 HA ALA 9 -2.533 5.349 -1.337 60 1HB ALA 9 1HB ALA 9 -0.309 6.824 -1.398 61 2HB ALA 9 3HB ALA 9 -0.185 6.209 -3.036 62 3HB ALA 9 2HB ALA 9 -1.597 7.125 -2.549 63 H GLY 10 H GLY 10 -1.874 2.617 -1.704 64 1HA GLY 10 2HA GLY 10 -1.420 1.974 -4.483 65 2HA GLY 10 1HA GLY 10 -1.953 0.857 -3.230 66 H THR 11 H THR 11 -4.003 0.158 -3.356 67 HA THR 11 HA THR 11 -6.188 1.789 -4.337 68 HB THR 11 HB THR 11 -4.975 0.967 -6.503 69 HG1 THR 11 HG1 THR 11 -7.017 0.687 -7.378 70 1HG2 THR 11 3HG2 THR 11 -5.003 -1.570 -5.495 71 2HG2 THR 11 2HG2 THR 11 -6.616 -1.557 -6.173 72 3HG2 THR 11 1HG2 THR 11 -5.227 -1.274 -7.208 73 H LYS 12 H LYS 12 -7.889 1.335 -3.267 74 HA LYS 12 HA LYS 12 -8.155 -0.928 -1.513 75 1HB LYS 12 2HB LYS 12 -9.930 1.350 -2.380 76 2HB LYS 12 1HB LYS 12 -10.704 -0.016 -1.610 77 1HG LYS 12 2HG LYS 12 -8.460 0.479 0.024 78 2HG LYS 12 1HG LYS 12 -9.012 2.077 -0.421 79 1HD LYS 12 2HD LYS 12 -11.373 1.287 0.301 80 2HD LYS 12 1HD LYS 12 -10.582 -0.131 0.965 81 1HE LYS 12 2HE LYS 12 -9.418 1.115 2.593 82 2HE LYS 12 1HE LYS 12 -9.582 2.628 1.709 83 1HZ LYS 12 1HZ LYS 12 -11.963 1.234 2.712 84 2HZ LYS 12 3HZ LYS 12 -11.033 2.211 3.744 85 3HZ LYS 12 2HZ LYS 12 -11.745 2.880 2.355 86 H GLY 13 H GLY 13 -7.891 -2.711 -2.646 87 1HA GLY 13 2HA GLY 13 -9.901 -4.324 -3.438 88 2HA GLY 13 1HA GLY 13 -9.637 -3.407 -4.919 89 H CYS 14 H CYS 14 -6.643 -3.283 -4.130 90 HA CYS 14 HA CYS 14 -6.008 -6.124 -4.881 91 1HB CYS 14 2HB CYS 14 -4.695 -3.639 -5.972 92 2HB CYS 14 1HB CYS 14 -4.253 -5.281 -6.350 93 H LYS 15 H LYS 15 -4.419 -7.091 -3.977 94 HA LYS 15 HA LYS 15 -3.102 -5.929 -1.634 95 1HB LYS 15 2HB LYS 15 -2.834 -8.703 -2.878 96 2HB LYS 15 1HB LYS 15 -2.313 -8.259 -1.272 97 1HG LYS 15 2HG LYS 15 -4.620 -7.855 -0.563 98 2HG LYS 15 1HG LYS 15 -5.215 -8.091 -2.195 99 1HD LYS 15 2HD LYS 15 -4.278 -10.452 -2.117 100 2HD LYS 15 1HD LYS 15 -3.899 -10.186 -0.423 101 1HE LYS 15 2HE LYS 15 -6.362 -9.638 -0.048 102 2HE LYS 15 1HE LYS 15 -6.661 -10.127 -1.712 103 1HZ LYS 15 1HZ LYS 15 -5.368 -12.240 -0.934 104 2HZ LYS 15 3HZ LYS 15 -5.916 -11.749 0.597 105 3HZ LYS 15 2HZ LYS 15 -7.032 -12.064 -0.645 106 OH TYR 16 OH TYR 16 -1.805 0.438 -6.465 107 H TYR 16 H TYR 16 -1.475 -4.534 -2.222 108 HA TYR 16 HA TYR 16 0.171 -4.832 -4.549 109 1HB TYR 16 2HB TYR 16 0.313 -3.211 -2.003 110 2HB TYR 16 1HB TYR 16 1.731 -3.247 -3.038 111 HD1 TYR 16 HD2 TYR 16 -1.994 -3.057 -3.616 112 HD2 TYR 16 HD1 TYR 16 1.827 -1.381 -4.477 113 HE1 TYR 16 HE2 TYR 16 -3.035 -1.430 -5.092 114 HE2 TYR 16 HE1 TYR 16 0.774 0.251 -5.954 115 HH TYR 16 HH TYR 16 -2.754 0.418 -6.314 116 H PHE 17 H PHE 17 1.666 -6.237 -4.912 117 HA PHE 17 HA PHE 17 3.219 -7.482 -2.727 118 1HB PHE 17 2HB PHE 17 1.711 -9.174 -3.099 119 2HB PHE 17 1HB PHE 17 1.314 -8.648 -4.713 120 HD1 PHE 17 HD1 PHE 17 3.202 -9.011 -6.501 121 HD2 PHE 17 HD2 PHE 17 2.908 -11.195 -2.856 122 HE1 PHE 17 HE1 PHE 17 4.510 -10.821 -7.476 123 HE2 PHE 17 HE2 PHE 17 4.213 -13.004 -3.829 124 HZ PHE 17 HZ PHE 17 5.023 -12.817 -6.173 125 H SER 18 H SER 18 5.165 -8.489 -3.381 126 HA SER 18 HA SER 18 6.486 -7.057 -5.616 127 1HB SER 18 2HB SER 18 7.560 -6.478 -3.572 128 2HB SER 18 1HB SER 18 7.583 -8.161 -3.017 129 HG SER 18 HG SER 18 9.161 -8.561 -4.259 130 H ASP 19 H ASP 19 7.281 -8.069 -7.166 131 HA ASP 19 HA ASP 19 6.776 -10.505 -8.200 132 1HB ASP 19 2HB ASP 19 8.665 -10.159 -9.714 133 2HB ASP 19 1HB ASP 19 7.867 -8.637 -9.418 134 H ASP 20 H ASP 20 9.323 -10.071 -5.838 135 HA ASP 20 HA ASP 20 10.881 -12.367 -6.437 136 1HB ASP 20 2HB ASP 20 11.712 -12.238 -4.157 137 2HB ASP 20 1HB ASP 20 11.425 -10.593 -4.696 138 H GLY 21 H GLY 21 7.797 -12.098 -4.902 139 1HA GLY 21 2HA GLY 21 6.324 -14.113 -5.120 140 2HA GLY 21 1HA GLY 21 7.668 -15.058 -4.482 141 H THR 22 H THR 22 6.772 -11.822 -3.382 142 HA THR 22 HA THR 22 5.579 -12.954 -0.917 143 HB THR 22 HB THR 22 8.005 -11.124 -1.007 144 HG1 THR 22 HG1 THR 22 8.766 -13.052 -1.001 145 1HG2 THR 22 1HG2 THR 22 6.209 -12.065 1.320 146 2HG2 THR 22 3HG2 THR 22 7.878 -11.582 1.586 147 3HG2 THR 22 2HG2 THR 22 6.714 -10.416 0.990 148 H PHE 23 H PHE 23 4.092 -11.792 -0.010 149 HA PHE 23 HA PHE 23 2.902 -9.563 -1.399 150 1HB PHE 23 2HB PHE 23 1.463 -11.108 -0.368 151 2HB PHE 23 1HB PHE 23 2.412 -11.182 1.087 152 HD1 PHE 23 HD2 PHE 23 0.183 -8.887 -0.860 153 HD2 PHE 23 HD1 PHE 23 1.843 -9.828 2.952 154 HE1 PHE 23 HE2 PHE 23 -1.292 -7.236 0.203 155 HE2 PHE 23 HE1 PHE 23 0.364 -8.180 4.002 156 HZ PHE 23 HZ PHE 23 -1.203 -6.884 2.628 157 H VAL 24 H VAL 24 2.995 -7.436 -0.901 158 HA VAL 24 HA VAL 24 5.092 -6.552 0.996 159 HB VAL 24 HB VAL 24 3.614 -5.095 -1.260 160 1HG1 VAL 24 2HG1 VAL 24 5.974 -4.259 0.446 161 2HG1 VAL 24 1HG1 VAL 24 5.509 -3.466 -1.052 162 3HG1 VAL 24 3HG1 VAL 24 4.410 -3.453 0.317 163 1HG2 VAL 24 3HG2 VAL 24 5.251 -7.053 -1.836 164 2HG2 VAL 24 2HG2 VAL 24 5.533 -5.510 -2.617 165 3HG2 VAL 24 1HG2 VAL 24 6.518 -5.998 -1.246 166 H CYS 25 H CYS 25 1.840 -5.578 0.035 167 HA CYS 25 HA CYS 25 0.739 -5.427 2.664 168 1HB CYS 25 2HB CYS 25 1.281 -3.498 3.405 169 2HB CYS 25 1HB CYS 25 2.320 -3.198 2.039 170 H GLU 26 H GLU 26 -1.313 -4.058 2.579 171 HA GLU 26 HA GLU 26 -2.706 -4.678 0.013 172 1HB GLU 26 2HB GLU 26 -3.507 -4.584 2.879 173 2HB GLU 26 1HB GLU 26 -4.719 -4.003 1.760 174 1HG GLU 26 2HG GLU 26 -5.067 -6.066 0.806 175 2HG GLU 26 1HG GLU 26 -3.383 -6.541 0.915 176 H GLY 27 H GLY 27 -3.449 -3.248 -1.297 177 1HA GLY 27 2HA GLY 27 -2.845 -0.454 -1.098 178 2HA GLY 27 1HA GLY 27 -3.897 -1.212 -2.302 179 H GLU 28 H GLU 28 -3.822 0.839 0.327 180 HA GLU 28 HA GLU 28 -6.673 0.417 1.060 181 1HB GLU 28 2HB GLU 28 -4.678 0.519 2.730 182 2HB GLU 28 1HB GLU 28 -4.736 2.246 2.485 183 1HG GLU 28 2HG GLU 28 -7.374 0.911 3.073 184 2HG GLU 28 1HG GLU 28 -6.210 0.874 4.375 185 H SER 29 H SER 29 -5.200 2.135 -1.229 186 HA SER 29 HA SER 29 -6.352 4.767 -0.704 187 1HB SER 29 2HB SER 29 -4.204 4.159 -2.085 188 2HB SER 29 1HB SER 29 -5.334 3.950 -3.432 189 HG SER 29 HG SER 29 -4.642 6.214 -2.022 190 H ASP 30 H ASP 30 -8.514 4.746 -0.622 191 HA ASP 30 HA ASP 30 -10.089 3.417 -2.725 192 1HB ASP 30 2HB ASP 30 -10.726 3.492 -0.192 193 2HB ASP 30 1HB ASP 30 -11.198 5.149 -0.493 194 HA PRO 31 HA PRO 31 -10.095 7.116 -5.223 195 1HB PRO 31 2HB PRO 31 -12.780 6.530 -6.228 196 2HB PRO 31 1HB PRO 31 -11.244 6.480 -7.078 197 1HG PRO 31 2HG PRO 31 -12.788 4.238 -6.161 198 2HG PRO 31 1HG PRO 31 -11.205 4.189 -6.921 199 1HD PRO 31 2HD PRO 31 -11.854 3.662 -4.149 200 2HD PRO 31 1HD PRO 31 -10.257 3.600 -4.913 201 NH1 ARG 32 NH2 ARG 32 -16.534 4.548 -2.359 202 NH2 ARG 32 NH1 ARG 32 -18.789 4.814 -2.555 203 H ARG 32 H ARG 32 -12.634 6.305 -3.048 204 HA ARG 32 HA ARG 32 -13.843 8.961 -3.017 205 1HB ARG 32 2HB ARG 32 -14.990 6.667 -2.743 206 2HB ARG 32 1HB ARG 32 -14.394 6.686 -1.095 207 1HG ARG 32 2HG ARG 32 -15.595 8.770 -0.620 208 2HG ARG 32 1HG ARG 32 -16.084 8.922 -2.300 209 1HD ARG 32 2HD ARG 32 -16.873 6.631 -0.445 210 2HD ARG 32 1HD ARG 32 -17.929 7.955 -0.930 211 HE ARG 32 HE ARG 32 -17.576 7.107 -3.319 212 1HH1 ARG 32 1HH2 ARG 32 -15.615 4.938 -2.292 213 2HH1 ARG 32 2HH2 ARG 32 -16.646 3.555 -2.345 214 1HH2 ARG 32 2HH1 ARG 32 -19.576 5.425 -2.639 215 2HH2 ARG 32 1HH1 ARG 32 -18.920 3.824 -2.542 216 H ASN 33 H ASN 33 -11.707 7.028 -0.915 217 HA ASN 33 HA ASN 33 -11.775 9.113 1.138 218 1HB ASN 33 2HB ASN 33 -10.398 7.687 2.473 219 2HB ASN 33 1HB ASN 33 -11.555 6.656 1.674 220 1HD2 ASN 33 2HD2 ASN 33 -8.626 4.627 1.407 221 2HD2 ASN 33 1HD2 ASN 33 -9.922 5.009 2.424 222 HA PRO 34 HA PRO 34 -8.034 11.160 -0.380 223 1HB PRO 34 2HB PRO 34 -7.626 12.794 1.837 224 2HB PRO 34 1HB PRO 34 -8.727 13.162 0.518 225 1HG PRO 34 2HG PRO 34 -9.370 12.226 3.271 226 2HG PRO 34 1HG PRO 34 -10.372 13.136 2.149 227 1HD PRO 34 2HD PRO 34 -10.567 10.320 2.687 228 2HD PRO 34 1HD PRO 34 -11.397 11.217 1.402 229 H LYS 35 H LYS 35 -7.146 8.912 -0.112 230 HA LYS 35 HA LYS 35 -5.931 8.060 2.330 231 1HB LYS 35 2HB LYS 35 -6.418 6.493 0.518 232 2HB LYS 35 1HB LYS 35 -5.369 7.358 -0.581 233 1HG LYS 35 2HG LYS 35 -4.212 5.368 0.196 234 2HG LYS 35 1HG LYS 35 -3.402 6.746 0.887 235 1HD LYS 35 2HD LYS 35 -5.628 5.626 2.562 236 2HD LYS 35 1HD LYS 35 -4.285 4.532 2.301 237 1HE LYS 35 2HE LYS 35 -2.753 6.514 3.019 238 2HE LYS 35 1HE LYS 35 -4.222 7.260 3.631 239 1HZ LYS 35 3HZ LYS 35 -4.403 4.789 4.607 240 2HZ LYS 35 2HZ LYS 35 -2.722 5.028 4.641 241 3HZ LYS 35 1HZ LYS 35 -3.754 6.111 5.449 242 H ALA 36 H ALA 36 -4.697 9.563 3.267 243 HA ALA 36 HA ALA 36 -2.676 11.122 1.853 244 1HB ALA 36 1HB ALA 36 -3.264 10.820 4.827 245 2HB ALA 36 3HB ALA 36 -2.191 12.023 4.123 246 3HB ALA 36 2HB ALA 36 -3.909 12.066 3.771 247 H CYS 37 H CYS 37 -0.664 10.565 1.508 248 HA CYS 37 HA CYS 37 0.737 8.659 3.280 249 1HB CYS 37 2HB CYS 37 0.612 8.269 0.285 250 2HB CYS 37 1HB CYS 37 1.499 7.288 1.414 251 HA PRO 38 HA PRO 38 4.359 10.951 1.681 252 1HB PRO 38 2HB PRO 38 6.080 8.850 2.662 253 2HB PRO 38 1HB PRO 38 5.898 10.475 3.303 254 1HG PRO 38 2HG PRO 38 4.967 8.029 4.514 255 2HG PRO 38 1HG PRO 38 4.733 9.666 5.104 256 1HD PRO 38 2HD PRO 38 2.780 7.905 3.793 257 2HD PRO 38 1HD PRO 38 2.488 9.461 4.596 258 NH1 ARG 39 NH2 ARG 39 1.047 13.049 -4.385 259 NH2 ARG 39 NH1 ARG 39 2.609 13.576 -5.965 260 H ARG 39 H ARG 39 5.394 10.534 -0.241 261 HA ARG 39 HA ARG 39 4.442 8.209 -1.783 262 1HB ARG 39 2HB ARG 39 6.032 10.720 -2.469 263 2HB ARG 39 1HB ARG 39 5.724 9.459 -3.652 264 1HG ARG 39 2HG ARG 39 3.298 9.713 -3.371 265 2HG ARG 39 1HG ARG 39 3.529 10.891 -2.093 266 1HD ARG 39 2HD ARG 39 4.168 12.583 -3.565 267 2HD ARG 39 1HD ARG 39 4.839 11.461 -4.748 268 HE ARG 39 HE ARG 39 2.362 10.800 -5.145 269 1HH1 ARG 39 1HH2 ARG 39 0.709 12.406 -3.698 270 2HH1 ARG 39 2HH2 ARG 39 0.560 13.906 -4.554 271 1HH2 ARG 39 2HH1 ARG 39 3.441 13.329 -6.461 272 2HH2 ARG 39 1HH1 ARG 39 2.147 14.440 -6.160 273 H ASN 40 H ASN 40 5.724 7.040 -0.028 274 HA ASN 40 HA ASN 40 8.554 6.820 -0.087 275 1HB ASN 40 2HB ASN 40 6.517 4.650 0.617 276 2HB ASN 40 1HB ASN 40 8.192 4.713 1.156 277 1HD2 ASN 40 2HD2 ASN 40 5.369 6.778 3.157 278 2HD2 ASN 40 1HD2 ASN 40 4.987 5.735 1.875 279 H CYS 41 H CYS 41 9.611 6.453 -1.899 280 HA CYS 41 HA CYS 41 8.696 5.162 -4.215 281 1HB CYS 41 2HB CYS 41 11.512 5.532 -3.136 282 2HB CYS 41 1HB CYS 41 11.175 4.992 -4.766 283 H ASP 42 H ASP 42 8.138 3.145 -4.531 284 HA ASP 42 HA ASP 42 9.626 0.962 -3.154 285 1HB ASP 42 2HB ASP 42 7.222 1.591 -2.229 286 2HB ASP 42 1HB ASP 42 6.627 0.810 -3.673 287 HA PRO 43 HA PRO 43 9.666 -0.077 -7.648 288 1HB PRO 43 2HB PRO 43 12.436 -0.881 -7.108 289 2HB PRO 43 1HB PRO 43 11.845 0.277 -8.289 290 1HG PRO 43 2HG PRO 43 13.231 0.911 -5.901 291 2HG PRO 43 1HG PRO 43 12.357 2.054 -6.911 292 1HD PRO 43 2HD PRO 43 11.581 0.948 -4.281 293 2HD PRO 43 1HD PRO 43 10.911 2.352 -5.128 294 NH1 ARG 44 NH1 ARG 44 10.841 -6.549 -2.847 295 NH2 ARG 44 NH2 ARG 44 11.992 -6.046 -4.748 296 H ARG 44 H ARG 44 10.403 -1.439 -4.592 297 HA ARG 44 HA ARG 44 10.843 -4.117 -5.167 298 1HB ARG 44 2HB ARG 44 9.476 -2.701 -2.839 299 2HB ARG 44 1HB ARG 44 9.833 -4.400 -2.778 300 1HG ARG 44 2HG ARG 44 12.225 -2.913 -3.642 301 2HG ARG 44 1HG ARG 44 11.561 -2.146 -2.220 302 1HD ARG 44 2HD ARG 44 13.079 -3.770 -1.356 303 2HD ARG 44 1HD ARG 44 11.514 -4.546 -1.167 304 HE ARG 44 HE ARG 44 13.654 -5.530 -2.776 305 1HH1 ARG 44 2HH1 ARG 44 10.751 -6.487 -1.854 306 2HH1 ARG 44 1HH1 ARG 44 10.171 -7.047 -3.388 307 1HH2 ARG 44 1HH2 ARG 44 12.770 -5.597 -5.191 308 2HH2 ARG 44 2HH2 ARG 44 11.323 -6.552 -5.291 309 H ILE 45 H ILE 45 7.855 -2.310 -4.941 310 HA ILE 45 HA ILE 45 6.079 -4.572 -5.127 311 HB ILE 45 HB ILE 45 5.858 -1.567 -5.362 312 1HG1 ILE 45 2HG1 ILE 45 3.864 -3.449 -4.090 313 2HG1 ILE 45 1HG1 ILE 45 5.440 -3.295 -3.357 314 1HG2 ILE 45 2HG2 ILE 45 3.715 -3.409 -6.532 315 2HG2 ILE 45 1HG2 ILE 45 3.434 -1.732 -6.094 316 3HG2 ILE 45 3HG2 ILE 45 4.571 -2.121 -7.368 317 1HD1 ILE 45 1HD1 ILE 45 4.370 -0.624 -3.948 318 2HD1 ILE 45 3HD1 ILE 45 3.259 -1.550 -2.962 319 3HD1 ILE 45 2HD1 ILE 45 4.895 -1.291 -2.411 320 H ALA 46 H ALA 46 5.079 -5.406 -6.872 321 HA ALA 46 HA ALA 46 6.177 -4.727 -9.573 322 1HB ALA 46 3HB ALA 46 7.259 -6.736 -8.633 323 2HB ALA 46 2HB ALA 46 5.691 -7.501 -8.447 324 3HB ALA 46 1HB ALA 46 6.301 -7.136 -10.055 325 OH TYR 47 OH TYR 47 6.314 -9.872 -11.938 326 H TYR 47 H TYR 47 3.562 -6.293 -7.799 327 HA TYR 47 HA TYR 47 1.621 -5.264 -9.768 328 1HB TYR 47 2HB TYR 47 1.112 -8.158 -9.214 329 2HB TYR 47 1HB TYR 47 0.912 -7.262 -10.698 330 HD1 TYR 47 HD2 TYR 47 2.812 -7.023 -12.283 331 HD2 TYR 47 HD1 TYR 47 3.192 -9.314 -8.716 332 HE1 TYR 47 HE2 TYR 47 4.843 -8.066 -13.168 333 HE2 TYR 47 HE1 TYR 47 5.221 -10.358 -9.604 334 HH TYR 47 HH TYR 47 6.282 -9.830 -12.896 335 H GLY 48 H GLY 48 -0.615 -6.074 -9.151 336 1HA GLY 48 2HA GLY 48 -0.945 -5.970 -6.172 337 2HA GLY 48 1HA GLY 48 -2.007 -5.119 -7.291 338 H ILE 49 H ILE 49 -1.471 -7.995 -5.628 339 HA ILE 49 HA ILE 49 -2.937 -9.788 -7.413 340 HB ILE 49 HB ILE 49 -2.124 -10.122 -4.470 341 1HG1 ILE 49 2HG1 ILE 49 -0.751 -11.317 -6.929 342 2HG1 ILE 49 1HG1 ILE 49 -0.202 -9.833 -6.179 343 1HG2 ILE 49 2HG2 ILE 49 -4.017 -11.633 -5.250 344 2HG2 ILE 49 1HG2 ILE 49 -2.959 -12.246 -6.509 345 3HG2 ILE 49 3HG2 ILE 49 -2.579 -12.526 -4.818 346 1HD1 ILE 49 2HD1 ILE 49 -0.422 -12.507 -4.742 347 2HD1 ILE 49 1HD1 ILE 49 1.055 -11.792 -5.343 348 3HD1 ILE 49 3HD1 ILE 49 0.173 -11.009 -4.043 349 H CYS 50 H CYS 50 -4.870 -8.861 -7.753 350 HA CYS 50 HA CYS 50 -6.618 -8.060 -5.516 351 1HB CYS 50 2HB CYS 50 -7.594 -8.145 -8.349 352 2HB CYS 50 1HB CYS 50 -7.895 -6.953 -7.117 353 HA PRO 51 HA PRO 51 -8.631 -11.986 -5.372 354 1HB PRO 51 2HB PRO 51 -11.304 -11.114 -4.863 355 2HB PRO 51 1HB PRO 51 -10.086 -11.519 -3.666 356 1HG PRO 51 2HG PRO 51 -11.081 -8.871 -4.431 357 2HG PRO 51 1HG PRO 51 -10.064 -9.302 -3.063 358 1HD PRO 51 2HD PRO 51 -9.246 -7.980 -5.489 359 2HD PRO 51 1HD PRO 51 -8.201 -8.508 -4.154 360 H LEU 52 H LEU 52 -10.945 -9.750 -6.769 361 HA LEU 52 HA LEU 52 -10.806 -10.880 -9.449 362 1HB LEU 52 2HB LEU 52 -13.265 -11.567 -9.447 363 2HB LEU 52 1HB LEU 52 -12.224 -12.600 -8.507 364 HG LEU 52 HG LEU 52 -13.223 -10.434 -6.789 365 1HD1 LEU 52 2HD1 LEU 52 -15.345 -12.106 -8.199 366 2HD1 LEU 52 1HD1 LEU 52 -15.625 -11.074 -6.807 367 3HD1 LEU 52 3HD1 LEU 52 -15.149 -10.367 -8.339 368 1HD2 LEU 52 2HD2 LEU 52 -12.335 -12.715 -6.096 369 2HD2 LEU 52 1HD2 LEU 52 -13.876 -12.300 -5.368 370 3HD2 LEU 52 3HD2 LEU 52 -13.813 -13.424 -6.718 371 H ALA 53 H ALA 53 -10.592 -8.363 -7.943 372 HA ALA 53 HA ALA 53 -12.773 -6.618 -8.366 373 1HB ALA 53 2HB ALA 53 -10.798 -6.080 -6.955 374 2HB ALA 53 1HB ALA 53 -9.798 -5.964 -8.394 375 3HB ALA 53 3HB ALA 53 -11.097 -4.810 -8.131 Start of MODEL 8 Raw file had 375 H/Q atoms Start of MODEL 8 1 1H ASP 1 1H ASP 1 13.646 4.611 -16.064 2 2H ASP 1 3H ASP 1 12.493 3.874 -17.071 3 3H ASP 1 2H ASP 1 12.308 5.499 -16.614 4 HA ASP 1 HA ASP 1 10.812 4.135 -15.362 5 1HB ASP 1 2HB ASP 1 12.535 2.122 -15.517 6 2HB ASP 1 1HB ASP 1 13.206 2.793 -14.044 7 NH1 ARG 2 NH2 ARG 2 8.606 9.432 -17.006 8 NH2 ARG 2 NH1 ARG 2 8.458 11.434 -15.917 9 H ARG 2 H ARG 2 10.224 4.866 -13.372 10 HA ARG 2 HA ARG 2 12.060 6.160 -11.515 11 1HB ARG 2 2HB ARG 2 10.956 8.436 -11.740 12 2HB ARG 2 1HB ARG 2 11.877 7.978 -13.156 13 1HG ARG 2 2HG ARG 2 9.809 7.275 -14.325 14 2HG ARG 2 1HG ARG 2 8.852 7.631 -12.898 15 1HD ARG 2 2HD ARG 2 9.496 10.022 -13.042 16 2HD ARG 2 1HD ARG 2 10.497 9.675 -14.451 17 HE ARG 2 HE ARG 2 7.559 9.110 -14.484 18 1HH1 ARG 2 1HH2 ARG 2 8.629 8.434 -16.962 19 2HH1 ARG 2 2HH2 ARG 2 8.669 9.896 -17.889 20 1HH2 ARG 2 2HH1 ARG 2 8.371 11.936 -15.057 21 2HH2 ARG 2 1HH1 ARG 2 8.518 11.930 -16.783 22 H ILE 3 H ILE 3 10.145 4.045 -11.512 23 HA ILE 3 HA ILE 3 7.649 4.655 -10.398 24 HB ILE 3 HB ILE 3 8.480 2.414 -11.276 25 1HG1 ILE 3 2HG1 ILE 3 7.316 1.065 -9.309 26 2HG1 ILE 3 1HG1 ILE 3 6.973 2.649 -8.648 27 1HG2 ILE 3 3HG2 ILE 3 10.633 2.404 -9.951 28 2HG2 ILE 3 2HG2 ILE 3 9.686 2.094 -8.511 29 3HG2 ILE 3 1HG2 ILE 3 9.715 0.914 -9.807 30 1HD1 ILE 3 1HD1 ILE 3 6.236 1.761 -11.472 31 2HD1 ILE 3 3HD1 ILE 3 5.128 1.781 -10.113 32 3HD1 ILE 3 2HD1 ILE 3 5.792 3.288 -10.723 33 H CYS 4 H CYS 4 6.918 5.212 -8.462 34 HA CYS 4 HA CYS 4 8.540 4.932 -6.053 35 1HB CYS 4 2HB CYS 4 7.905 7.455 -7.498 36 2HB CYS 4 1HB CYS 4 7.707 7.504 -5.775 37 H THR 5 H THR 5 6.502 3.450 -6.656 38 HA THR 5 HA THR 5 3.931 4.409 -5.719 39 HB THR 5 HB THR 5 3.513 1.761 -5.616 40 HG1 THR 5 HG1 THR 5 5.996 2.017 -6.974 41 1HG2 THR 5 3HG2 THR 5 4.418 3.171 -8.183 42 2HG2 THR 5 2HG2 THR 5 3.566 1.632 -8.144 43 3HG2 THR 5 1HG2 THR 5 2.769 3.094 -7.582 44 H ASN 6 H ASN 6 2.837 3.336 -3.877 45 HA ASN 6 HA ASN 6 4.465 2.356 -1.671 46 1HB ASN 6 2HB ASN 6 3.767 4.380 -0.161 47 2HB ASN 6 1HB ASN 6 5.026 4.670 -1.337 48 1HD2 ASN 6 2HD2 ASN 6 3.235 7.204 -2.897 49 2HD2 ASN 6 1HD2 ASN 6 4.720 6.435 -2.579 50 H CYS 7 H CYS 7 3.230 1.925 0.246 51 HA CYS 7 HA CYS 7 0.766 0.642 -0.383 52 1HB CYS 7 2HB CYS 7 2.354 -0.123 1.354 53 2HB CYS 7 1HB CYS 7 2.054 1.312 2.289 54 H CYS 8 H CYS 8 1.435 3.808 0.750 55 HA CYS 8 HA CYS 8 -1.003 4.478 2.053 56 1HB CYS 8 2HB CYS 8 0.748 6.054 2.141 57 2HB CYS 8 1HB CYS 8 1.064 5.964 0.450 58 H ALA 9 H ALA 9 0.058 5.070 -1.224 59 HA ALA 9 HA ALA 9 -2.636 5.440 -2.283 60 1HB ALA 9 2HB ALA 9 0.110 5.267 -3.629 61 2HB ALA 9 1HB ALA 9 -1.378 5.712 -4.457 62 3HB ALA 9 3HB ALA 9 -0.733 6.745 -3.195 63 H GLY 10 H GLY 10 -0.588 3.536 -4.324 64 1HA GLY 10 2HA GLY 10 -0.521 1.309 -4.875 65 2HA GLY 10 1HA GLY 10 -1.401 0.973 -3.420 66 H THR 11 H THR 11 -3.543 0.337 -3.684 67 HA THR 11 HA THR 11 -5.406 1.151 -5.648 68 HB THR 11 HB THR 11 -5.406 -1.387 -6.758 69 HG1 THR 11 HG1 THR 11 -3.496 -1.783 -5.478 70 1HG2 THR 11 3HG2 THR 11 -4.789 1.130 -7.825 71 2HG2 THR 11 2HG2 THR 11 -3.317 0.216 -8.120 72 3HG2 THR 11 1HG2 THR 11 -4.850 -0.368 -8.730 73 H LYS 12 H LYS 12 -6.887 1.132 -4.003 74 HA LYS 12 HA LYS 12 -7.264 -0.877 -2.085 75 1HB LYS 12 2HB LYS 12 -8.451 1.252 -1.921 76 2HB LYS 12 1HB LYS 12 -9.380 0.891 -3.370 77 1HG LYS 12 2HG LYS 12 -10.576 -0.882 -2.272 78 2HG LYS 12 1HG LYS 12 -9.434 -0.958 -0.948 79 1HD LYS 12 2HD LYS 12 -10.735 1.689 -1.332 80 2HD LYS 12 1HD LYS 12 -11.845 0.408 -0.904 81 1HE LYS 12 2HE LYS 12 -10.993 0.193 1.228 82 2HE LYS 12 1HE LYS 12 -9.337 0.497 0.720 83 1HZ LYS 12 2HZ LYS 12 -11.227 2.714 0.572 84 2HZ LYS 12 1HZ LYS 12 -10.665 2.238 2.104 85 3HZ LYS 12 3HZ LYS 12 -9.557 2.689 0.899 86 H GLY 13 H GLY 13 -8.122 -2.803 -2.064 87 1HA GLY 13 2HA GLY 13 -9.730 -4.479 -2.793 88 2HA GLY 13 1HA GLY 13 -9.638 -3.829 -4.429 89 H CYS 14 H CYS 14 -6.613 -3.581 -4.211 90 HA CYS 14 HA CYS 14 -6.036 -6.468 -4.676 91 1HB CYS 14 2HB CYS 14 -4.563 -4.011 -5.631 92 2HB CYS 14 1HB CYS 14 -4.120 -5.658 -5.964 93 H LYS 15 H LYS 15 -4.360 -7.466 -3.750 94 HA LYS 15 HA LYS 15 -3.225 -6.195 -1.331 95 1HB LYS 15 2HB LYS 15 -3.213 -9.020 -2.481 96 2HB LYS 15 1HB LYS 15 -2.170 -8.590 -1.146 97 1HG LYS 15 2HG LYS 15 -3.935 -9.113 0.211 98 2HG LYS 15 1HG LYS 15 -4.601 -7.570 -0.263 99 1HD LYS 15 2HD LYS 15 -6.372 -8.987 -0.801 100 2HD LYS 15 1HD LYS 15 -5.551 -8.874 -2.339 101 1HE LYS 15 2HE LYS 15 -4.245 -11.026 -1.034 102 2HE LYS 15 1HE LYS 15 -5.934 -11.219 -0.597 103 1HZ LYS 15 2HZ LYS 15 -5.239 -10.648 -3.377 104 2HZ LYS 15 1HZ LYS 15 -5.006 -12.217 -2.776 105 3HZ LYS 15 3HZ LYS 15 -6.554 -11.519 -2.752 106 OH TYR 16 OH TYR 16 -3.443 0.134 -1.825 107 H TYR 16 H TYR 16 -1.610 -4.839 -1.855 108 HA TYR 16 HA TYR 16 0.001 -4.923 -4.184 109 1HB TYR 16 2HB TYR 16 0.981 -3.957 -1.504 110 2HB TYR 16 1HB TYR 16 1.442 -3.328 -3.086 111 HD1 TYR 16 HD2 TYR 16 -1.762 -3.485 -3.920 112 HD2 TYR 16 HD1 TYR 16 0.554 -1.688 -0.842 113 HE1 TYR 16 HE2 TYR 16 -3.481 -1.831 -3.598 114 HE2 TYR 16 HE1 TYR 16 -1.197 -0.021 -0.509 115 HH TYR 16 HH TYR 16 -3.088 1.014 -1.918 116 H PHE 17 H PHE 17 1.639 -6.110 -4.749 117 HA PHE 17 HA PHE 17 3.199 -7.625 -2.753 118 1HB PHE 17 2HB PHE 17 1.582 -9.189 -3.068 119 2HB PHE 17 1HB PHE 17 1.186 -8.683 -4.691 120 HD1 PHE 17 HD1 PHE 17 3.065 -9.187 -6.502 121 HD2 PHE 17 HD2 PHE 17 2.668 -11.214 -2.773 122 HE1 PHE 17 HE1 PHE 17 4.280 -11.099 -7.399 123 HE2 PHE 17 HE2 PHE 17 3.880 -13.124 -3.668 124 HZ PHE 17 HZ PHE 17 4.689 -13.069 -6.018 125 H SER 18 H SER 18 5.041 -8.610 -3.537 126 HA SER 18 HA SER 18 6.325 -7.193 -5.796 127 1HB SER 18 2HB SER 18 7.508 -6.692 -3.787 128 2HB SER 18 1HB SER 18 7.455 -8.371 -3.233 129 HG SER 18 HG SER 18 8.907 -7.181 -5.288 130 H ASP 19 H ASP 19 6.951 -8.260 -7.424 131 HA ASP 19 HA ASP 19 6.297 -10.755 -8.323 132 1HB ASP 19 2HB ASP 19 8.142 -10.507 -9.984 133 2HB ASP 19 1HB ASP 19 7.222 -9.031 -9.802 134 H ASP 20 H ASP 20 8.953 -10.119 -6.179 135 HA ASP 20 HA ASP 20 10.627 -12.323 -6.670 136 1HB ASP 20 2HB ASP 20 11.543 -11.900 -4.500 137 2HB ASP 20 1HB ASP 20 10.918 -10.341 -5.009 138 H GLY 21 H GLY 21 7.578 -12.168 -5.070 139 1HA GLY 21 2HA GLY 21 6.181 -14.237 -5.131 140 2HA GLY 21 1HA GLY 21 7.592 -15.111 -4.538 141 H THR 22 H THR 22 6.685 -11.871 -3.483 142 HA THR 22 HA THR 22 5.637 -12.946 -0.928 143 HB THR 22 HB THR 22 8.033 -11.092 -1.193 144 HG1 THR 22 HG1 THR 22 8.863 -12.997 -1.140 145 1HG2 THR 22 1HG2 THR 22 6.389 -12.006 1.247 146 2HG2 THR 22 3HG2 THR 22 8.060 -11.485 1.407 147 3HG2 THR 22 2HG2 THR 22 6.844 -10.356 0.845 148 H PHE 23 H PHE 23 4.285 -11.690 0.127 149 HA PHE 23 HA PHE 23 2.895 -9.597 -1.293 150 1HB PHE 23 2HB PHE 23 1.624 -11.102 -0.020 151 2HB PHE 23 1HB PHE 23 2.723 -11.059 1.322 152 HD1 PHE 23 HD2 PHE 23 2.716 -9.026 2.864 153 HD2 PHE 23 HD1 PHE 23 -0.223 -9.575 -0.175 154 HE1 PHE 23 HE2 PHE 23 1.260 -7.392 3.973 155 HE2 PHE 23 HE1 PHE 23 -1.671 -7.948 0.936 156 HZ PHE 23 HZ PHE 23 -0.939 -6.849 3.012 157 H VAL 24 H VAL 24 2.718 -7.426 -0.710 158 HA VAL 24 HA VAL 24 4.985 -6.300 0.865 159 HB VAL 24 HB VAL 24 3.407 -5.183 -1.509 160 1HG1 VAL 24 1HG1 VAL 24 5.689 -3.952 0.082 161 2HG1 VAL 24 3HG1 VAL 24 5.185 -3.389 -1.504 162 3HG1 VAL 24 2HG1 VAL 24 4.074 -3.286 -0.150 163 1HG2 VAL 24 2HG2 VAL 24 5.155 -7.042 -1.927 164 2HG2 VAL 24 1HG2 VAL 24 5.427 -5.539 -2.788 165 3HG2 VAL 24 3HG2 VAL 24 6.363 -5.912 -1.350 166 H CYS 25 H CYS 25 1.605 -5.640 0.013 167 HA CYS 25 HA CYS 25 0.797 -5.090 2.724 168 1HB CYS 25 2HB CYS 25 1.211 -3.000 2.962 169 2HB CYS 25 1HB CYS 25 2.038 -2.946 1.437 170 H GLU 26 H GLU 26 -1.435 -3.632 2.443 171 HA GLU 26 HA GLU 26 -3.006 -5.122 0.393 172 1HB GLU 26 2HB GLU 26 -3.466 -4.401 3.216 173 2HB GLU 26 1HB GLU 26 -4.879 -4.393 2.201 174 1HG GLU 26 2HG GLU 26 -4.821 -6.681 1.791 175 2HG GLU 26 1HG GLU 26 -3.078 -6.786 1.953 176 H GLY 27 H GLY 27 -4.849 -4.359 -0.452 177 1HA GLY 27 2HA GLY 27 -4.784 -1.840 -1.726 178 2HA GLY 27 1HA GLY 27 -6.182 -2.886 -1.631 179 H GLU 28 H GLU 28 -4.879 -0.006 -0.691 180 HA GLU 28 HA GLU 28 -6.943 0.525 1.355 181 1HB GLU 28 2HB GLU 28 -4.098 1.538 1.137 182 2HB GLU 28 1HB GLU 28 -5.257 2.249 2.241 183 1HG GLU 28 2HG GLU 28 -5.198 0.477 3.704 184 2HG GLU 28 1HG GLU 28 -5.051 -0.723 2.439 185 H SER 29 H SER 29 -5.176 2.031 -1.348 186 HA SER 29 HA SER 29 -6.577 4.532 -1.159 187 1HB SER 29 2HB SER 29 -5.533 4.932 -3.399 188 2HB SER 29 1HB SER 29 -4.395 4.381 -2.177 189 HG SER 29 HG SER 29 -4.579 2.283 -3.022 190 H ASP 30 H ASP 30 -8.765 4.536 -1.341 191 HA ASP 30 HA ASP 30 -10.146 2.950 -3.362 192 1HB ASP 30 2HB ASP 30 -11.112 3.712 -1.047 193 2HB ASP 30 1HB ASP 30 -11.345 5.270 -1.809 194 HA PRO 31 HA PRO 31 -9.435 5.894 -6.650 195 1HB PRO 31 2HB PRO 31 -12.050 5.318 -7.835 196 2HB PRO 31 1HB PRO 31 -10.446 4.933 -8.441 197 1HG PRO 31 2HG PRO 31 -12.324 3.127 -7.219 198 2HG PRO 31 1HG PRO 31 -10.697 2.754 -7.767 199 1HD PRO 31 2HD PRO 31 -11.623 2.930 -5.046 200 2HD PRO 31 1HD PRO 31 -9.969 2.620 -5.592 201 NH1 ARG 32 NH2 ARG 32 -18.667 8.478 -6.033 202 NH2 ARG 32 NH1 ARG 32 -19.700 6.443 -6.116 203 H ARG 32 H ARG 32 -12.383 5.930 -4.787 204 HA ARG 32 HA ARG 32 -13.123 8.638 -5.602 205 1HB ARG 32 2HB ARG 32 -14.265 6.743 -3.514 206 2HB ARG 32 1HB ARG 32 -14.940 8.316 -3.891 207 1HG ARG 32 2HG ARG 32 -15.196 7.610 -6.288 208 2HG ARG 32 1HG ARG 32 -14.616 6.010 -5.859 209 1HD ARG 32 2HD ARG 32 -16.571 5.454 -4.709 210 2HD ARG 32 1HD ARG 32 -16.924 7.121 -4.266 211 HE ARG 32 HE ARG 32 -17.180 6.223 -7.104 212 1HH1 ARG 32 1HH2 ARG 32 -17.820 9.010 -6.046 213 2HH1 ARG 32 2HH2 ARG 32 -19.549 8.942 -5.947 214 1HH2 ARG 32 2HH1 ARG 32 -19.628 5.449 -6.191 215 2HH2 ARG 32 1HH1 ARG 32 -20.598 6.875 -6.031 216 H ASN 33 H ASN 33 -11.562 7.112 -2.790 217 HA ASN 33 HA ASN 33 -11.652 9.597 -1.288 218 1HB ASN 33 2HB ASN 33 -10.558 8.402 0.483 219 2HB ASN 33 1HB ASN 33 -11.742 7.338 -0.224 220 1HD2 ASN 33 2HD2 ASN 33 -9.189 4.930 0.154 221 2HD2 ASN 33 1HD2 ASN 33 -10.598 5.588 0.820 222 HA PRO 34 HA PRO 34 -7.721 11.117 -2.838 223 1HB PRO 34 2HB PRO 34 -7.437 13.297 -1.163 224 2HB PRO 34 1HB PRO 34 -8.581 13.246 -2.496 225 1HG PRO 34 2HG PRO 34 -9.114 12.920 0.443 226 2HG PRO 34 1HG PRO 34 -10.150 13.611 -0.800 227 1HD PRO 34 2HD PRO 34 -10.363 10.945 0.240 228 2HD PRO 34 1HD PRO 34 -11.155 11.587 -1.208 229 H LYS 35 H LYS 35 -7.401 8.864 -1.331 230 HA LYS 35 HA LYS 35 -5.409 9.495 0.788 231 1HB LYS 35 2HB LYS 35 -6.542 6.795 -0.053 232 2HB LYS 35 1HB LYS 35 -5.577 7.112 1.374 233 1HG LYS 35 2HG LYS 35 -8.295 8.383 0.826 234 2HG LYS 35 1HG LYS 35 -8.056 6.973 1.828 235 1HD LYS 35 2HD LYS 35 -7.746 8.346 3.591 236 2HD LYS 35 1HD LYS 35 -6.228 8.859 2.888 237 1HE LYS 35 2HE LYS 35 -7.161 10.829 1.990 238 2HE LYS 35 1HE LYS 35 -8.789 10.170 1.926 239 1HZ LYS 35 2HZ LYS 35 -7.472 10.538 4.519 240 2HZ LYS 35 1HZ LYS 35 -8.174 11.865 3.723 241 3HZ LYS 35 3HZ LYS 35 -9.126 10.521 4.136 242 H ALA 36 H ALA 36 -3.669 10.160 -0.308 243 HA ALA 36 HA ALA 36 -1.974 8.118 -1.552 244 1HB ALA 36 2HB ALA 36 -2.875 10.586 -3.104 245 2HB ALA 36 1HB ALA 36 -1.584 9.510 -3.617 246 3HB ALA 36 3HB ALA 36 -3.233 8.917 -3.517 247 H CYS 37 H CYS 37 0.138 8.554 -1.271 248 HA CYS 37 HA CYS 37 0.980 11.225 -0.227 249 1HB CYS 37 2HB CYS 37 2.248 8.757 0.915 250 2HB CYS 37 1HB CYS 37 2.030 10.330 1.619 251 HA PRO 38 HA PRO 38 3.928 9.981 -3.531 252 1HB PRO 38 2HB PRO 38 4.313 12.659 -4.371 253 2HB PRO 38 1HB PRO 38 3.241 11.482 -5.114 254 1HG PRO 38 2HG PRO 38 2.531 13.813 -3.461 255 2HG PRO 38 1HG PRO 38 1.490 12.834 -4.486 256 1HD PRO 38 2HD PRO 38 1.688 12.754 -1.603 257 2HD PRO 38 1HD PRO 38 0.674 11.727 -2.633 258 NH1 ARG 39 NH2 ARG 39 6.090 9.976 3.984 259 NH2 ARG 39 NH1 ARG 39 4.548 11.087 5.248 260 H ARG 39 H ARG 39 5.100 9.448 -1.596 261 HA ARG 39 HA ARG 39 7.338 11.316 -1.059 262 1HB ARG 39 2HB ARG 39 5.760 9.944 1.166 263 2HB ARG 39 1HB ARG 39 7.167 10.967 1.387 264 1HG ARG 39 2HG ARG 39 5.834 12.872 0.337 265 2HG ARG 39 1HG ARG 39 4.428 11.821 0.359 266 1HD ARG 39 2HD ARG 39 6.032 12.688 2.804 267 2HD ARG 39 1HD ARG 39 4.417 13.238 2.369 268 HE ARG 39 HE ARG 39 3.691 10.817 2.646 269 1HH1 ARG 39 1HH2 ARG 39 6.452 9.745 3.080 270 2HH1 ARG 39 2HH2 ARG 39 6.523 9.605 4.805 271 1HH2 ARG 39 2HH1 ARG 39 3.752 11.690 5.294 272 2HH2 ARG 39 1HH1 ARG 39 4.957 10.733 6.089 273 H ASN 40 H ASN 40 6.007 8.221 0.006 274 HA ASN 40 HA ASN 40 8.618 6.940 0.136 275 1HB ASN 40 2HB ASN 40 5.765 5.930 0.456 276 2HB ASN 40 1HB ASN 40 7.161 4.874 0.622 277 1HD2 ASN 40 2HD2 ASN 40 6.555 7.817 3.434 278 2HD2 ASN 40 1HD2 ASN 40 5.935 8.026 1.869 279 H CYS 41 H CYS 41 9.566 5.672 -1.277 280 HA CYS 41 HA CYS 41 8.256 5.161 -3.912 281 1HB CYS 41 2HB CYS 41 11.166 5.593 -3.131 282 2HB CYS 41 1HB CYS 41 10.681 5.046 -4.716 283 H ASP 42 H ASP 42 7.864 3.091 -4.379 284 HA ASP 42 HA ASP 42 9.404 0.968 -2.967 285 1HB ASP 42 2HB ASP 42 6.916 1.506 -2.224 286 2HB ASP 42 1HB ASP 42 6.462 0.619 -3.664 287 HA PRO 43 HA PRO 43 9.670 0.302 -7.530 288 1HB PRO 43 2HB PRO 43 12.457 -0.346 -7.293 289 2HB PRO 43 1HB PRO 43 11.763 1.104 -7.995 290 1HG PRO 43 2HG PRO 43 13.124 0.817 -5.435 291 2HG PRO 43 1HG PRO 43 12.577 2.293 -6.213 292 1HD PRO 43 2HD PRO 43 11.387 0.979 -3.933 293 2HD PRO 43 1HD PRO 43 10.811 2.435 -4.765 294 NH1 ARG 44 NH1 ARG 44 10.615 -0.317 -1.259 295 NH2 ARG 44 NH2 ARG 44 11.072 -1.063 0.851 296 H ARG 44 H ARG 44 10.719 -1.484 -4.770 297 HA ARG 44 HA ARG 44 11.222 -4.003 -6.012 298 1HB ARG 44 2HB ARG 44 10.928 -4.943 -3.720 299 2HB ARG 44 1HB ARG 44 11.941 -3.511 -3.718 300 1HG ARG 44 2HG ARG 44 9.901 -2.147 -3.099 301 2HG ARG 44 1HG ARG 44 9.001 -3.648 -2.945 302 1HD ARG 44 2HD ARG 44 10.239 -4.349 -1.056 303 2HD ARG 44 1HD ARG 44 11.590 -3.274 -1.405 304 HE ARG 44 HE ARG 44 8.993 -2.471 -0.204 305 1HH1 ARG 44 2HH1 ARG 44 10.189 -0.482 -2.149 306 2HH1 ARG 44 1HH1 ARG 44 11.102 0.538 -1.086 307 1HH2 ARG 44 1HH2 ARG 44 10.987 -1.781 1.542 308 2HH2 ARG 44 2HH2 ARG 44 11.570 -0.222 1.062 309 H ILE 45 H ILE 45 8.255 -2.366 -5.471 310 HA ILE 45 HA ILE 45 6.530 -4.667 -5.280 311 HB ILE 45 HB ILE 45 6.130 -2.055 -4.792 312 1HG1 ILE 45 2HG1 ILE 45 3.763 -3.536 -5.963 313 2HG1 ILE 45 1HG1 ILE 45 4.520 -4.099 -4.489 314 1HG2 ILE 45 2HG2 ILE 45 6.439 -1.392 -7.210 315 2HG2 ILE 45 1HG2 ILE 45 4.935 -2.223 -7.580 316 3HG2 ILE 45 3HG2 ILE 45 4.931 -0.846 -6.497 317 1HD1 ILE 45 3HD1 ILE 45 4.029 -1.184 -4.407 318 2HD1 ILE 45 2HD1 ILE 45 2.562 -2.116 -4.619 319 3HD1 ILE 45 1HD1 ILE 45 3.608 -2.423 -3.243 320 H ALA 46 H ALA 46 5.028 -5.384 -6.951 321 HA ALA 46 HA ALA 46 6.098 -5.075 -9.728 322 1HB ALA 46 3HB ALA 46 5.029 -7.558 -8.339 323 2HB ALA 46 2HB ALA 46 5.413 -7.459 -10.056 324 3HB ALA 46 1HB ALA 46 6.676 -7.242 -8.862 325 OH TYR 47 OH TYR 47 3.308 -11.422 -9.589 326 H TYR 47 H TYR 47 3.315 -5.885 -7.729 327 HA TYR 47 HA TYR 47 1.508 -4.204 -9.187 328 1HB TYR 47 2HB TYR 47 0.074 -6.240 -10.115 329 2HB TYR 47 1HB TYR 47 1.484 -5.751 -11.019 330 HD1 TYR 47 HD2 TYR 47 0.398 -8.178 -8.369 331 HD2 TYR 47 HD1 TYR 47 3.187 -7.319 -11.474 332 HE1 TYR 47 HE2 TYR 47 1.334 -10.433 -8.167 333 HE2 TYR 47 HE1 TYR 47 4.114 -9.571 -11.265 334 HH TYR 47 HH TYR 47 4.255 -11.341 -9.456 335 H GLY 48 H GLY 48 -0.888 -5.340 -8.760 336 1HA GLY 48 2HA GLY 48 -0.976 -5.900 -5.813 337 2HA GLY 48 1HA GLY 48 -2.147 -4.877 -6.646 338 H ILE 49 H ILE 49 -1.582 -7.940 -5.513 339 HA ILE 49 HA ILE 49 -3.009 -9.441 -7.571 340 HB ILE 49 HB ILE 49 -2.200 -10.273 -4.741 341 1HG1 ILE 49 2HG1 ILE 49 -0.763 -10.895 -7.373 342 2HG1 ILE 49 1HG1 ILE 49 -0.247 -9.628 -6.279 343 1HG2 ILE 49 3HG2 ILE 49 -4.048 -11.660 -5.910 344 2HG2 ILE 49 2HG2 ILE 49 -2.859 -12.061 -7.134 345 3HG2 ILE 49 1HG2 ILE 49 -2.622 -12.564 -5.468 346 1HD1 ILE 49 1HD1 ILE 49 -0.452 -12.577 -5.549 347 2HD1 ILE 49 3HD1 ILE 49 1.023 -11.703 -5.890 348 3HD1 ILE 49 2HD1 ILE 49 0.071 -11.291 -4.472 349 H CYS 50 H CYS 50 -5.057 -8.469 -7.719 350 HA CYS 50 HA CYS 50 -6.775 -8.181 -5.369 351 1HB CYS 50 2HB CYS 50 -7.065 -7.693 -8.295 352 2HB CYS 50 1HB CYS 50 -8.528 -7.980 -7.406 353 HA PRO 51 HA PRO 51 -8.095 -12.482 -5.721 354 1HB PRO 51 2HB PRO 51 -10.108 -12.313 -3.752 355 2HB PRO 51 1HB PRO 51 -8.428 -12.749 -3.469 356 1HG PRO 51 2HG PRO 51 -9.811 -10.216 -2.829 357 2HG PRO 51 1HG PRO 51 -8.289 -10.825 -2.200 358 1HD PRO 51 2HD PRO 51 -8.632 -8.764 -4.172 359 2HD PRO 51 1HD PRO 51 -7.098 -9.503 -3.682 360 H LEU 52 H LEU 52 -10.091 -9.696 -5.744 361 HA LEU 52 HA LEU 52 -12.138 -10.997 -7.494 362 1HB LEU 52 2HB LEU 52 -13.494 -8.836 -6.632 363 2HB LEU 52 1HB LEU 52 -13.397 -10.286 -5.672 364 HG LEU 52 HG LEU 52 -11.513 -9.311 -4.337 365 1HD1 LEU 52 3HD1 LEU 52 -12.013 -6.855 -6.085 366 2HD1 LEU 52 2HD1 LEU 52 -11.091 -6.819 -4.593 367 3HD1 LEU 52 1HD1 LEU 52 -10.509 -7.755 -5.953 368 1HD2 LEU 52 3HD2 LEU 52 -13.860 -9.039 -3.589 369 2HD2 LEU 52 2HD2 LEU 52 -12.878 -7.665 -3.117 370 3HD2 LEU 52 1HD2 LEU 52 -13.976 -7.532 -4.482 371 H ALA 53 H ALA 53 -9.738 -10.184 -8.537 372 HA ALA 53 HA ALA 53 -9.566 -7.552 -9.544 373 1HB ALA 53 1HB ALA 53 -7.792 -9.378 -9.665 374 2HB ALA 53 3HB ALA 53 -8.665 -10.049 -11.031 375 3HB ALA 53 2HB ALA 53 -7.975 -8.437 -11.133 Start of MODEL 9 Raw file had 375 H/Q atoms Start of MODEL 9 1 1H ASP 1 2H ASP 1 12.073 1.909 -15.774 2 2H ASP 1 1H ASP 1 12.115 0.853 -17.105 3 3H ASP 1 3H ASP 1 11.166 2.262 -17.165 4 HA ASP 1 HA ASP 1 9.749 0.393 -16.802 5 1HB ASP 1 2HB ASP 1 11.549 -1.041 -15.725 6 2HB ASP 1 1HB ASP 1 11.399 -0.078 -14.267 7 NH1 ARG 2 NH1 ARG 2 7.733 3.919 -17.520 8 NH2 ARG 2 NH2 ARG 2 6.297 5.649 -17.115 9 H ARG 2 H ARG 2 11.199 2.461 -14.389 10 HA ARG 2 HA ARG 2 10.351 3.982 -12.861 11 1HB ARG 2 2HB ARG 2 8.037 4.032 -14.873 12 2HB ARG 2 1HB ARG 2 8.273 5.208 -13.599 13 1HG ARG 2 2HG ARG 2 10.551 5.734 -14.564 14 2HG ARG 2 1HG ARG 2 10.194 4.662 -15.904 15 1HD ARG 2 2HD ARG 2 8.156 6.809 -15.286 16 2HD ARG 2 1HD ARG 2 9.668 7.309 -16.026 17 HE ARG 2 HE ARG 2 8.962 6.308 -18.021 18 1HH1 ARG 2 2HH1 ARG 2 8.671 3.596 -17.641 19 2HH1 ARG 2 1HH1 ARG 2 6.970 3.276 -17.582 20 1HH2 ARG 2 1HH2 ARG 2 6.159 6.622 -16.931 21 2HH2 ARG 2 2HH2 ARG 2 5.510 5.034 -17.170 22 H ILE 3 H ILE 3 10.227 1.832 -11.681 23 HA ILE 3 HA ILE 3 7.533 0.944 -10.931 24 HB ILE 3 HB ILE 3 9.457 -0.656 -11.276 25 1HG1 ILE 3 2HG1 ILE 3 9.142 -2.070 -9.329 26 2HG1 ILE 3 1HG1 ILE 3 8.512 -0.746 -8.379 27 1HG2 ILE 3 3HG2 ILE 3 10.729 0.756 -8.902 28 2HG2 ILE 3 2HG2 ILE 3 11.260 -0.788 -9.540 29 3HG2 ILE 3 1HG2 ILE 3 11.342 0.649 -10.536 30 1HD1 ILE 3 1HD1 ILE 3 7.213 -1.577 -10.997 31 2HD1 ILE 3 3HD1 ILE 3 6.784 -2.336 -9.475 32 3HD1 ILE 3 2HD1 ILE 3 6.516 -0.619 -9.700 33 H CYS 4 H CYS 4 7.824 3.569 -10.412 34 HA CYS 4 HA CYS 4 8.609 3.992 -7.622 35 1HB CYS 4 2HB CYS 4 7.809 5.692 -9.959 36 2HB CYS 4 1HB CYS 4 7.629 6.384 -8.362 37 H THR 5 H THR 5 6.719 2.161 -7.716 38 HA THR 5 HA THR 5 4.090 3.311 -7.038 39 HB THR 5 HB THR 5 3.603 0.712 -6.671 40 HG1 THR 5 HG1 THR 5 5.285 -0.444 -7.864 41 1HG2 THR 5 1HG2 THR 5 4.625 1.656 -9.404 42 2HG2 THR 5 3HG2 THR 5 3.549 0.293 -9.121 43 3HG2 THR 5 2HG2 THR 5 2.990 1.930 -8.816 44 H ASN 6 H ASN 6 3.086 2.239 -5.041 45 HA ASN 6 HA ASN 6 4.863 1.635 -2.810 46 1HB ASN 6 2HB ASN 6 3.991 3.711 -1.467 47 2HB ASN 6 1HB ASN 6 5.213 4.008 -2.679 48 1HD2 ASN 6 2HD2 ASN 6 3.184 6.249 -4.390 49 2HD2 ASN 6 1HD2 ASN 6 4.742 5.682 -4.009 50 H CYS 7 H CYS 7 3.648 1.367 -0.787 51 HA CYS 7 HA CYS 7 1.351 -0.284 -1.153 52 1HB CYS 7 2HB CYS 7 2.821 -0.848 0.565 53 2HB CYS 7 1HB CYS 7 2.897 0.775 1.182 54 H CYS 8 H CYS 8 1.469 3.000 -1.132 55 HA CYS 8 HA CYS 8 -1.069 3.459 0.316 56 1HB CYS 8 2HB CYS 8 0.844 4.999 0.507 57 2HB CYS 8 1HB CYS 8 0.690 5.395 -1.175 58 H ALA 9 H ALA 9 0.135 4.259 -2.870 59 HA ALA 9 HA ALA 9 -2.006 5.260 -4.199 60 1HB ALA 9 1HB ALA 9 0.124 3.379 -5.244 61 2HB ALA 9 3HB ALA 9 -0.942 4.315 -6.281 62 3HB ALA 9 2HB ALA 9 0.174 5.132 -5.200 63 H GLY 10 H GLY 10 -1.230 1.888 -4.710 64 1HA GLY 10 2HA GLY 10 -2.696 0.440 -6.042 65 2HA GLY 10 1HA GLY 10 -2.952 0.097 -4.361 66 H THR 11 H THR 11 -4.946 0.042 -3.668 67 HA THR 11 HA THR 11 -7.110 1.722 -4.197 68 HB THR 11 HB THR 11 -6.758 -0.402 -6.353 69 HG1 THR 11 HG1 THR 11 -6.912 1.494 -7.235 70 1HG2 THR 11 1HG2 THR 11 -9.490 0.350 -5.133 71 2HG2 THR 11 3HG2 THR 11 -9.301 -0.329 -6.742 72 3HG2 THR 11 2HG2 THR 11 -8.871 -1.282 -5.336 73 H LYS 12 H LYS 12 -8.434 1.354 -2.571 74 HA LYS 12 HA LYS 12 -8.111 -0.632 -0.656 75 1HB LYS 12 2HB LYS 12 -9.470 1.431 -0.394 76 2HB LYS 12 1HB LYS 12 -10.732 0.746 -1.393 77 1HG LYS 12 2HG LYS 12 -9.779 -0.870 0.980 78 2HG LYS 12 1HG LYS 12 -10.700 0.565 1.346 79 1HD LYS 12 2HD LYS 12 -11.715 -1.578 -0.583 80 2HD LYS 12 1HD LYS 12 -12.044 -1.601 1.127 81 1HE LYS 12 2HE LYS 12 -12.703 0.893 -0.474 82 2HE LYS 12 1HE LYS 12 -13.792 -0.484 -0.471 83 1HZ LYS 12 2HZ LYS 12 -12.996 0.022 2.161 84 2HZ LYS 12 1HZ LYS 12 -13.496 1.481 1.452 85 3HZ LYS 12 3HZ LYS 12 -14.545 0.146 1.474 86 H GLY 13 H GLY 13 -8.108 -2.712 -0.990 87 1HA GLY 13 2HA GLY 13 -9.766 -4.637 -1.154 88 2HA GLY 13 1HA GLY 13 -10.184 -3.990 -2.734 89 H CYS 14 H CYS 14 -7.297 -3.277 -3.254 90 HA CYS 14 HA CYS 14 -6.548 -5.852 -4.401 91 1HB CYS 14 2HB CYS 14 -5.231 -3.127 -4.395 92 2HB CYS 14 1HB CYS 14 -4.576 -4.497 -5.251 93 H LYS 15 H LYS 15 -3.956 -6.161 -4.291 94 HA LYS 15 HA LYS 15 -3.052 -6.052 -1.457 95 1HB LYS 15 2HB LYS 15 -3.232 -8.564 -3.184 96 2HB LYS 15 1HB LYS 15 -2.206 -8.467 -1.780 97 1HG LYS 15 2HG LYS 15 -3.912 -8.789 -0.337 98 2HG LYS 15 1HG LYS 15 -4.909 -7.572 -1.089 99 1HD LYS 15 2HD LYS 15 -4.572 -10.230 -2.493 100 2HD LYS 15 1HD LYS 15 -5.646 -10.122 -1.114 101 1HE LYS 15 2HE LYS 15 -7.135 -8.673 -2.184 102 2HE LYS 15 1HE LYS 15 -5.916 -8.032 -3.275 103 1HZ LYS 15 2HZ LYS 15 -6.180 -10.785 -3.726 104 2HZ LYS 15 1HZ LYS 15 -7.723 -10.074 -3.749 105 3HZ LYS 15 3HZ LYS 15 -6.504 -9.491 -4.778 106 OH TYR 16 OH TYR 16 -2.324 0.956 -2.222 107 H TYR 16 H TYR 16 -1.381 -4.681 -1.798 108 HA TYR 16 HA TYR 16 0.316 -4.553 -4.075 109 1HB TYR 16 2HB TYR 16 1.118 -3.958 -1.190 110 2HB TYR 16 1HB TYR 16 1.952 -3.400 -2.624 111 HD1 TYR 16 HD2 TYR 16 0.999 -1.577 -3.999 112 HD2 TYR 16 HD1 TYR 16 -1.015 -2.990 -0.528 113 HE1 TYR 16 HE2 TYR 16 -0.416 0.414 -3.999 114 HE2 TYR 16 HE1 TYR 16 -2.412 -0.983 -0.533 115 HH TYR 16 HH TYR 16 -1.793 1.699 -2.517 116 H PHE 17 H PHE 17 1.967 -5.845 -4.721 117 HA PHE 17 HA PHE 17 3.228 -7.668 -2.781 118 1HB PHE 17 2HB PHE 17 1.558 -9.078 -3.485 119 2HB PHE 17 1HB PHE 17 1.399 -8.366 -5.075 120 HD1 PHE 17 HD2 PHE 17 3.479 -8.813 -6.681 121 HD2 PHE 17 HD1 PHE 17 2.498 -11.175 -3.277 122 HE1 PHE 17 HE2 PHE 17 4.726 -10.686 -7.614 123 HE2 PHE 17 HE1 PHE 17 3.738 -13.046 -4.201 124 HZ PHE 17 HZ PHE 17 4.864 -12.812 -6.402 125 H SER 18 H SER 18 5.093 -8.596 -3.450 126 HA SER 18 HA SER 18 6.668 -6.999 -5.390 127 1HB SER 18 2HB SER 18 7.659 -6.732 -3.252 128 2HB SER 18 1HB SER 18 7.432 -8.432 -2.823 129 HG SER 18 HG SER 18 9.080 -7.335 -4.823 130 H ASP 19 H ASP 19 7.680 -7.791 -6.904 131 HA ASP 19 HA ASP 19 7.163 -10.104 -8.312 132 1HB ASP 19 2HB ASP 19 9.439 -9.617 -9.453 133 2HB ASP 19 1HB ASP 19 8.292 -8.298 -9.440 134 H ASP 20 H ASP 20 9.333 -9.792 -5.647 135 HA ASP 20 HA ASP 20 11.117 -11.920 -6.096 136 1HB ASP 20 2HB ASP 20 11.663 -11.706 -3.796 137 2HB ASP 20 1HB ASP 20 11.033 -10.118 -4.191 138 H GLY 21 H GLY 21 7.803 -11.966 -5.205 139 1HA GLY 21 2HA GLY 21 6.471 -13.973 -5.689 140 2HA GLY 21 1HA GLY 21 7.790 -14.947 -5.034 141 H THR 22 H THR 22 6.725 -11.894 -3.646 142 HA THR 22 HA THR 22 5.285 -13.300 -1.483 143 HB THR 22 HB THR 22 7.665 -11.478 -1.043 144 HG1 THR 22 HG1 THR 22 7.176 -14.260 -0.862 145 1HG2 THR 22 1HG2 THR 22 5.793 -13.013 0.865 146 2HG2 THR 22 3HG2 THR 22 7.402 -12.518 1.368 147 3HG2 THR 22 2HG2 THR 22 6.206 -11.307 0.951 148 H PHE 23 H PHE 23 3.905 -12.105 -0.324 149 HA PHE 23 HA PHE 23 2.729 -9.797 -1.587 150 1HB PHE 23 2HB PHE 23 1.290 -11.337 -0.530 151 2HB PHE 23 1HB PHE 23 2.303 -11.466 0.876 152 HD1 PHE 23 HD2 PHE 23 2.274 -9.645 2.620 153 HD2 PHE 23 HD1 PHE 23 -0.394 -9.584 -0.706 154 HE1 PHE 23 HE2 PHE 23 0.867 -8.001 3.775 155 HE2 PHE 23 HE1 PHE 23 -1.793 -7.944 0.455 156 HZ PHE 23 HZ PHE 23 -1.169 -7.152 2.697 157 H VAL 24 H VAL 24 2.560 -7.681 -0.664 158 HA VAL 24 HA VAL 24 4.812 -6.922 1.142 159 HB VAL 24 HB VAL 24 3.529 -5.430 -1.191 160 1HG1 VAL 24 1HG1 VAL 24 5.530 -4.527 0.891 161 2HG1 VAL 24 3HG1 VAL 24 5.520 -3.816 -0.713 162 3HG1 VAL 24 2HG1 VAL 24 4.099 -3.688 0.304 163 1HG2 VAL 24 1HG2 VAL 24 5.227 -7.336 -1.642 164 2HG2 VAL 24 3HG2 VAL 24 5.600 -5.773 -2.342 165 3HG2 VAL 24 2HG2 VAL 24 6.426 -6.303 -0.884 166 H CYS 25 H CYS 25 1.632 -5.741 0.083 167 HA CYS 25 HA CYS 25 0.700 -5.414 2.819 168 1HB CYS 25 2HB CYS 25 1.165 -3.306 3.205 169 2HB CYS 25 1HB CYS 25 2.187 -3.310 1.801 170 H GLU 26 H GLU 26 -1.437 -3.956 2.674 171 HA GLU 26 HA GLU 26 -3.007 -5.007 0.358 172 1HB GLU 26 2HB GLU 26 -3.550 -4.748 3.264 173 2HB GLU 26 1HB GLU 26 -4.903 -4.472 2.218 174 1HG GLU 26 2HG GLU 26 -3.499 -6.856 1.261 175 2HG GLU 26 1HG GLU 26 -3.823 -7.025 2.970 176 H GLY 27 H GLY 27 -4.574 -3.921 -0.534 177 1HA GLY 27 2HA GLY 27 -4.265 -1.234 -1.277 178 2HA GLY 27 1HA GLY 27 -5.747 -2.156 -1.449 179 H GLU 28 H GLU 28 -4.285 0.376 0.113 180 HA GLU 28 HA GLU 28 -6.438 0.528 2.174 181 1HB GLU 28 2HB GLU 28 -3.755 0.515 2.650 182 2HB GLU 28 1HB GLU 28 -3.992 2.239 2.466 183 1HG GLU 28 2HG GLU 28 -5.768 2.196 4.209 184 2HG GLU 28 1HG GLU 28 -5.576 0.456 4.370 185 H SER 29 H SER 29 -5.508 1.939 -0.693 186 HA SER 29 HA SER 29 -6.291 4.682 -0.085 187 1HB SER 29 2HB SER 29 -6.361 4.621 -2.803 188 2HB SER 29 1HB SER 29 -4.826 4.659 -1.938 189 HG SER 29 HG SER 29 -6.192 2.246 -2.459 190 H ASP 30 H ASP 30 -8.297 4.473 0.818 191 HA ASP 30 HA ASP 30 -10.517 3.240 -0.660 192 1HB ASP 30 2HB ASP 30 -10.684 2.800 1.628 193 2HB ASP 30 1HB ASP 30 -10.118 4.382 2.092 194 HA PRO 31 HA PRO 31 -11.392 7.199 -2.566 195 1HB PRO 31 2HB PRO 31 -13.825 6.475 -3.763 196 2HB PRO 31 1HB PRO 31 -12.229 6.176 -4.430 197 1HG PRO 31 2HG PRO 31 -14.091 4.249 -3.147 198 2HG PRO 31 1HG PRO 31 -12.781 3.938 -4.278 199 1HD PRO 31 2HD PRO 31 -12.708 3.515 -1.452 200 2HD PRO 31 1HD PRO 31 -11.331 3.445 -2.569 201 NH1 ARG 32 NH2 ARG 32 -18.373 9.353 3.099 202 NH2 ARG 32 NH1 ARG 32 -19.641 7.506 2.654 203 H ARG 32 H ARG 32 -11.623 7.937 -0.342 204 HA ARG 32 HA ARG 32 -13.748 9.614 0.147 205 1HB ARG 32 2HB ARG 32 -14.368 6.835 0.972 206 2HB ARG 32 1HB ARG 32 -14.408 7.907 2.355 207 1HG ARG 32 2HG ARG 32 -16.062 9.308 1.397 208 2HG ARG 32 1HG ARG 32 -15.800 8.689 -0.218 209 1HD ARG 32 2HD ARG 32 -17.765 7.550 0.368 210 2HD ARG 32 1HD ARG 32 -16.559 6.363 0.842 211 HE ARG 32 HE ARG 32 -16.902 6.977 3.156 212 1HH1 ARG 32 1HH2 ARG 32 -17.469 9.777 3.152 213 2HH1 ARG 32 2HH2 ARG 32 -19.189 9.883 3.323 214 1HH2 ARG 32 2HH1 ARG 32 -19.687 6.548 2.372 215 2HH2 ARG 32 1HH1 ARG 32 -20.480 8.005 2.870 216 H ASN 33 H ASN 33 -11.409 7.431 1.640 217 HA ASN 33 HA ASN 33 -10.937 9.233 3.885 218 1HB ASN 33 2HB ASN 33 -9.354 7.579 4.662 219 2HB ASN 33 1HB ASN 33 -10.711 6.705 4.006 220 1HD2 ASN 33 2HD2 ASN 33 -7.812 4.850 2.852 221 2HD2 ASN 33 1HD2 ASN 33 -8.631 5.185 4.293 222 HA PRO 34 HA PRO 34 -7.678 11.549 1.915 223 1HB PRO 34 2HB PRO 34 -6.161 12.267 4.155 224 2HB PRO 34 1HB PRO 34 -7.622 13.075 3.615 225 1HG PRO 34 2HG PRO 34 -7.261 11.241 5.925 226 2HG PRO 34 1HG PRO 34 -8.516 12.442 5.653 227 1HD PRO 34 2HD PRO 34 -8.771 9.600 5.303 228 2HD PRO 34 1HD PRO 34 -9.959 10.839 4.855 229 H LYS 35 H LYS 35 -6.947 9.519 0.896 230 HA LYS 35 HA LYS 35 -4.914 7.863 2.065 231 1HB LYS 35 2HB LYS 35 -4.530 7.181 -0.385 232 2HB LYS 35 1HB LYS 35 -6.150 6.955 0.220 233 1HG LYS 35 2HG LYS 35 -5.778 9.638 -0.996 234 2HG LYS 35 1HG LYS 35 -5.428 8.352 -2.119 235 1HD LYS 35 2HD LYS 35 -7.968 8.359 -0.445 236 2HD LYS 35 1HD LYS 35 -7.883 9.229 -1.960 237 1HE LYS 35 2HE LYS 35 -7.390 6.249 -1.600 238 2HE LYS 35 1HE LYS 35 -8.848 6.961 -2.267 239 1HZ LYS 35 1HZ LYS 35 -6.580 7.943 -3.631 240 2HZ LYS 35 3HZ LYS 35 -6.572 6.244 -3.619 241 3HZ LYS 35 2HZ LYS 35 -7.915 7.082 -4.232 242 H ALA 36 H ALA 36 -3.232 8.962 2.872 243 HA ALA 36 HA ALA 36 -1.903 11.155 1.473 244 1HB ALA 36 1HB ALA 36 -1.199 9.615 4.007 245 2HB ALA 36 3HB ALA 36 -0.339 11.041 3.446 246 3HB ALA 36 2HB ALA 36 -2.023 11.164 3.921 247 H CYS 37 H CYS 37 -1.191 10.346 -0.409 248 HA CYS 37 HA CYS 37 0.886 8.199 -0.380 249 1HB CYS 37 2HB CYS 37 -0.876 9.185 -2.614 250 2HB CYS 37 1HB CYS 37 0.345 7.954 -2.779 251 HA PRO 38 HA PRO 38 3.545 11.762 -1.520 252 1HB PRO 38 2HB PRO 38 5.828 10.303 -0.636 253 2HB PRO 38 1HB PRO 38 5.056 11.649 0.183 254 1HG PRO 38 2HG PRO 38 4.974 8.809 0.890 255 2HG PRO 38 1HG PRO 38 4.400 10.180 1.827 256 1HD PRO 38 2HD PRO 38 2.821 8.255 0.382 257 2HD PRO 38 1HD PRO 38 2.229 9.682 1.256 258 NH1 ARG 39 NH1 ARG 39 1.932 13.552 -8.645 259 NH2 ARG 39 NH2 ARG 39 1.526 11.329 -8.313 260 H ARG 39 H ARG 39 5.499 11.634 -2.960 261 HA ARG 39 HA ARG 39 4.949 9.743 -5.142 262 1HB ARG 39 2HB ARG 39 6.965 12.022 -4.878 263 2HB ARG 39 1HB ARG 39 6.665 11.138 -6.362 264 1HG ARG 39 2HG ARG 39 4.372 12.498 -4.893 265 2HG ARG 39 1HG ARG 39 5.403 13.411 -5.971 266 1HD ARG 39 2HD ARG 39 4.709 12.221 -7.884 267 2HD ARG 39 1HD ARG 39 4.164 10.824 -6.958 268 HE ARG 39 HE ARG 39 2.522 12.864 -6.071 269 1HH1 ARG 39 2HH1 ARG 39 2.385 14.392 -8.350 270 2HH1 ARG 39 1HH1 ARG 39 1.354 13.556 -9.461 271 1HH2 ARG 39 1HH2 ARG 39 1.675 10.504 -7.768 272 2HH2 ARG 39 2HH2 ARG 39 0.940 11.295 -9.123 273 H ASN 40 H ASN 40 6.138 8.847 -2.559 274 HA ASN 40 HA ASN 40 8.885 8.161 -2.891 275 1HB ASN 40 2HB ASN 40 6.689 6.825 -1.246 276 2HB ASN 40 1HB ASN 40 8.404 6.481 -1.076 277 1HD2 ASN 40 2HD2 ASN 40 7.543 9.032 1.473 278 2HD2 ASN 40 1HD2 ASN 40 7.086 7.430 1.149 279 H CYS 41 H CYS 41 9.860 6.602 -3.848 280 HA CYS 41 HA CYS 41 8.386 4.793 -5.654 281 1HB CYS 41 2HB CYS 41 11.327 5.518 -5.413 282 2HB CYS 41 1HB CYS 41 10.664 4.493 -6.661 283 H ASP 42 H ASP 42 8.359 2.620 -5.462 284 HA ASP 42 HA ASP 42 10.000 1.344 -3.323 285 1HB ASP 42 2HB ASP 42 7.547 1.797 -2.688 286 2HB ASP 42 1HB ASP 42 7.101 0.614 -3.905 287 HA PRO 43 HA PRO 43 10.713 -0.712 -7.381 288 1HB PRO 43 2HB PRO 43 13.304 -1.516 -6.287 289 2HB PRO 43 1HB PRO 43 12.959 -0.487 -7.669 290 1HG PRO 43 2HG PRO 43 13.898 0.346 -5.092 291 2HG PRO 43 1HG PRO 43 13.437 1.384 -6.433 292 1HD PRO 43 2HD PRO 43 11.995 0.914 -3.947 293 2HD PRO 43 1HD PRO 43 11.587 2.047 -5.250 294 NH1 ARG 44 NH1 ARG 44 11.433 -6.990 -5.306 295 NH2 ARG 44 NH2 ARG 44 13.491 -6.214 -4.687 296 H ARG 44 H ARG 44 10.991 -1.854 -4.100 297 HA ARG 44 HA ARG 44 11.315 -4.601 -4.622 298 1HB ARG 44 2HB ARG 44 11.395 -3.402 -2.331 299 2HB ARG 44 1HB ARG 44 9.647 -3.418 -2.348 300 1HG ARG 44 2HG ARG 44 10.132 -5.365 -1.138 301 2HG ARG 44 1HG ARG 44 9.869 -6.007 -2.740 302 1HD ARG 44 2HD ARG 44 12.707 -5.231 -2.305 303 2HD ARG 44 1HD ARG 44 12.142 -6.427 -1.154 304 HE ARG 44 HE ARG 44 11.929 -7.993 -2.905 305 1HH1 ARG 44 2HH1 ARG 44 10.564 -7.388 -5.024 306 2HH1 ARG 44 1HH1 ARG 44 11.607 -6.778 -6.269 307 1HH2 ARG 44 1HH2 ARG 44 14.156 -6.039 -3.962 308 2HH2 ARG 44 2HH2 ARG 44 13.708 -5.979 -5.634 309 H ILE 45 H ILE 45 8.400 -2.623 -4.282 310 HA ILE 45 HA ILE 45 6.530 -4.731 -4.787 311 HB ILE 45 HB ILE 45 6.457 -1.704 -4.722 312 1HG1 ILE 45 2HG1 ILE 45 4.439 -3.672 -3.609 313 2HG1 ILE 45 1HG1 ILE 45 6.011 -3.527 -2.859 314 1HG2 ILE 45 2HG2 ILE 45 4.183 -3.340 -5.967 315 2HG2 ILE 45 1HG2 ILE 45 4.065 -1.657 -5.485 316 3HG2 ILE 45 3HG2 ILE 45 5.134 -2.114 -6.792 317 1HD1 ILE 45 3HD1 ILE 45 4.565 -0.941 -3.369 318 2HD1 ILE 45 2HD1 ILE 45 3.928 -1.974 -2.101 319 3HD1 ILE 45 1HD1 ILE 45 5.585 -1.408 -2.018 320 H ALA 46 H ALA 46 5.474 -5.255 -6.594 321 HA ALA 46 HA ALA 46 6.779 -4.575 -9.202 322 1HB ALA 46 1HB ALA 46 5.434 -7.156 -8.320 323 2HB ALA 46 3HB ALA 46 6.160 -6.869 -9.898 324 3HB ALA 46 2HB ALA 46 7.160 -6.881 -8.457 325 OH TYR 47 OH TYR 47 4.037 -10.681 -9.981 326 H TYR 47 H TYR 47 3.828 -5.435 -7.533 327 HA TYR 47 HA TYR 47 2.198 -3.557 -8.961 328 1HB TYR 47 2HB TYR 47 0.747 -5.510 -10.106 329 2HB TYR 47 1HB TYR 47 2.174 -4.918 -10.915 330 HD1 TYR 47 HD1 TYR 47 1.093 -7.580 -8.500 331 HD2 TYR 47 HD2 TYR 47 3.870 -6.437 -11.521 332 HE1 TYR 47 HE1 TYR 47 2.050 -9.832 -8.483 333 HE2 TYR 47 HE2 TYR 47 4.823 -8.689 -11.498 334 HH TYR 47 HH TYR 47 4.930 -10.620 -9.632 335 H GLY 48 H GLY 48 -0.272 -4.647 -8.770 336 1HA GLY 48 2HA GLY 48 -0.534 -5.491 -5.906 337 2HA GLY 48 1HA GLY 48 -1.569 -4.261 -6.623 338 H ILE 49 H ILE 49 -1.298 -7.497 -5.910 339 HA ILE 49 HA ILE 49 -2.899 -8.561 -8.127 340 HB ILE 49 HB ILE 49 -2.140 -9.740 -5.399 341 1HG1 ILE 49 2HG1 ILE 49 -0.104 -9.430 -6.713 342 2HG1 ILE 49 1HG1 ILE 49 -0.499 -11.130 -6.706 343 1HG2 ILE 49 2HG2 ILE 49 -3.587 -10.965 -7.770 344 2HG2 ILE 49 1HG2 ILE 49 -2.713 -11.966 -6.624 345 3HG2 ILE 49 3HG2 ILE 49 -4.051 -10.972 -6.080 346 1HD1 ILE 49 3HD1 ILE 49 -1.726 -10.635 -8.990 347 2HD1 ILE 49 2HD1 ILE 49 -0.768 -9.161 -8.984 348 3HD1 ILE 49 1HD1 ILE 49 0.023 -10.725 -8.972 349 H CYS 50 H CYS 50 -4.970 -7.894 -8.248 350 HA CYS 50 HA CYS 50 -6.461 -7.320 -5.755 351 1HB CYS 50 2HB CYS 50 -7.308 -6.652 -8.580 352 2HB CYS 50 1HB CYS 50 -7.909 -5.962 -7.109 353 HA PRO 51 HA PRO 51 -9.156 -10.805 -6.444 354 1HB PRO 51 2HB PRO 51 -11.586 -9.488 -5.640 355 2HB PRO 51 1HB PRO 51 -10.570 -10.541 -4.665 356 1HG PRO 51 2HG PRO 51 -10.870 -7.670 -4.430 357 2HG PRO 51 1HG PRO 51 -9.874 -8.728 -3.441 358 1HD PRO 51 2HD PRO 51 -9.015 -6.875 -5.516 359 2HD PRO 51 1HD PRO 51 -8.008 -7.844 -4.434 360 H LEU 52 H LEU 52 -9.986 -7.624 -7.513 361 HA LEU 52 HA LEU 52 -11.624 -8.580 -9.792 362 1HB LEU 52 2HB LEU 52 -12.094 -6.504 -8.194 363 2HB LEU 52 1HB LEU 52 -10.909 -5.690 -9.179 364 HG LEU 52 HG LEU 52 -12.527 -6.822 -11.143 365 1HD1 LEU 52 1HD1 LEU 52 -14.123 -7.642 -9.384 366 2HD1 LEU 52 3HD1 LEU 52 -14.364 -5.985 -8.854 367 3HD1 LEU 52 2HD1 LEU 52 -14.874 -6.478 -10.461 368 1HD2 LEU 52 1HD2 LEU 52 -12.882 -4.120 -9.778 369 2HD2 LEU 52 3HD2 LEU 52 -11.786 -4.471 -11.105 370 3HD2 LEU 52 2HD2 LEU 52 -13.519 -4.538 -11.361 371 H ALA 53 H ALA 53 -9.071 -9.432 -9.815 372 HA ALA 53 HA ALA 53 -7.252 -9.728 -11.204 373 1HB ALA 53 2HB ALA 53 -8.980 -9.320 -13.022 374 2HB ALA 53 1HB ALA 53 -8.541 -7.622 -13.035 375 3HB ALA 53 3HB ALA 53 -7.359 -8.834 -13.485 Start of MODEL 10 Raw file had 375 H/Q atoms Start of MODEL 10 1 1H ASP 1 1H ASP 1 9.076 3.127 -15.666 2 2H ASP 1 3H ASP 1 9.561 2.217 -17.015 3 3H ASP 1 2H ASP 1 9.684 1.555 -15.454 4 HA ASP 1 HA ASP 1 11.846 2.216 -16.178 5 1HB ASP 1 2HB ASP 1 10.560 4.970 -16.525 6 2HB ASP 1 1HB ASP 1 12.280 4.651 -16.667 7 NH1 ARG 2 NH2 ARG 2 15.719 6.160 -11.750 8 NH2 ARG 2 NH1 ARG 2 15.778 5.591 -9.539 9 H ARG 2 H ARG 2 9.566 4.109 -14.310 10 HA ARG 2 HA ARG 2 11.262 3.822 -11.895 11 1HB ARG 2 2HB ARG 2 10.629 6.370 -13.339 12 2HB ARG 2 1HB ARG 2 10.368 6.454 -11.615 13 1HG ARG 2 2HG ARG 2 12.970 5.388 -12.773 14 2HG ARG 2 1HG ARG 2 12.705 7.092 -12.491 15 1HD ARG 2 2HD ARG 2 11.978 6.281 -10.049 16 2HD ARG 2 1HD ARG 2 12.939 4.867 -10.461 17 HE ARG 2 HE ARG 2 13.943 7.611 -10.066 18 1HH1 ARG 2 1HH2 ARG 2 15.232 6.590 -12.510 19 2HH1 ARG 2 2HH2 ARG 2 16.617 5.746 -11.899 20 1HH2 ARG 2 2HH1 ARG 2 15.336 5.596 -8.642 21 2HH2 ARG 2 1HH1 ARG 2 16.677 5.168 -9.652 22 H ILE 3 H ILE 3 9.640 2.268 -11.387 23 HA ILE 3 HA ILE 3 6.865 2.998 -11.092 24 HB ILE 3 HB ILE 3 7.506 0.659 -11.493 25 1HG1 ILE 3 2HG1 ILE 3 6.303 -0.486 -9.607 26 2HG1 ILE 3 1HG1 ILE 3 6.361 0.989 -8.673 27 1HG2 ILE 3 1HG2 ILE 3 9.682 1.063 -9.810 28 2HG2 ILE 3 3HG2 ILE 3 8.621 0.069 -8.829 29 3HG2 ILE 3 2HG2 ILE 3 9.138 -0.494 -10.404 30 1HD1 ILE 3 1HD1 ILE 3 5.172 0.967 -11.465 31 2HD1 ILE 3 3HD1 ILE 3 4.210 0.543 -10.055 32 3HD1 ILE 3 2HD1 ILE 3 4.924 2.143 -10.184 33 H CYS 4 H CYS 4 6.840 4.840 -9.859 34 HA CYS 4 HA CYS 4 7.879 4.713 -7.093 35 1HB CYS 4 2HB CYS 4 7.184 6.880 -9.023 36 2HB CYS 4 1HB CYS 4 6.978 7.258 -7.330 37 H THR 5 H THR 5 6.001 3.007 -7.198 38 HA THR 5 HA THR 5 3.376 4.153 -6.482 39 HB THR 5 HB THR 5 3.677 2.003 -7.917 40 HG1 THR 5 HG1 THR 5 2.232 1.720 -5.489 41 1HG2 THR 5 3HG2 THR 5 5.427 0.959 -6.255 42 2HG2 THR 5 2HG2 THR 5 4.054 0.639 -5.202 43 3HG2 THR 5 1HG2 THR 5 4.129 -0.086 -6.800 44 H ASN 6 H ASN 6 2.416 2.882 -4.483 45 HA ASN 6 HA ASN 6 4.232 2.452 -2.239 46 1HB ASN 6 2HB ASN 6 3.514 4.395 -0.904 47 2HB ASN 6 1HB ASN 6 4.094 4.996 -2.443 48 1HD2 ASN 6 2HD2 ASN 6 0.938 6.785 -1.899 49 2HD2 ASN 6 1HD2 ASN 6 2.510 6.805 -1.273 50 H CYS 7 H CYS 7 2.541 2.628 -0.140 51 HA CYS 7 HA CYS 7 0.446 0.646 -0.859 52 1HB CYS 7 2HB CYS 7 2.137 0.192 0.995 53 2HB CYS 7 1HB CYS 7 1.311 1.415 1.940 54 H CYS 8 H CYS 8 0.844 3.816 0.522 55 HA CYS 8 HA CYS 8 -1.800 4.137 1.592 56 1HB CYS 8 2HB CYS 8 0.103 5.535 2.227 57 2HB CYS 8 1HB CYS 8 0.230 6.156 0.611 58 H ALA 9 H ALA 9 -0.318 5.523 -1.267 59 HA ALA 9 HA ALA 9 -2.922 6.124 -2.511 60 1HB ALA 9 2HB ALA 9 -0.862 7.655 -2.604 61 2HB ALA 9 1HB ALA 9 -0.150 6.514 -3.730 62 3HB ALA 9 3HB ALA 9 -1.636 7.346 -4.147 63 H GLY 10 H GLY 10 -3.185 3.736 -2.259 64 1HA GLY 10 2HA GLY 10 -2.239 2.169 -4.624 65 2HA GLY 10 1HA GLY 10 -2.819 1.489 -3.102 66 H THR 11 H THR 11 -4.486 0.330 -3.732 67 HA THR 11 HA THR 11 -6.898 1.713 -4.752 68 HB THR 11 HB THR 11 -6.118 -0.987 -6.006 69 HG1 THR 11 HG1 THR 11 -4.754 0.021 -7.237 70 1HG2 THR 11 2HG2 THR 11 -8.453 0.083 -6.357 71 2HG2 THR 11 1HG2 THR 11 -7.635 1.456 -7.088 72 3HG2 THR 11 3HG2 THR 11 -7.536 -0.129 -7.840 73 H LYS 12 H LYS 12 -8.169 1.405 -3.101 74 HA LYS 12 HA LYS 12 -8.071 -0.520 -1.085 75 1HB LYS 12 2HB LYS 12 -9.509 1.688 -1.489 76 2HB LYS 12 1HB LYS 12 -10.773 0.556 -1.893 77 1HG LYS 12 2HG LYS 12 -9.183 0.044 0.638 78 2HG LYS 12 1HG LYS 12 -10.237 1.431 0.632 79 1HD LYS 12 2HD LYS 12 -11.663 -0.220 1.442 80 2HD LYS 12 1HD LYS 12 -12.086 -0.204 -0.254 81 1HE LYS 12 2HE LYS 12 -11.195 -2.311 -0.628 82 2HE LYS 12 1HE LYS 12 -9.863 -2.079 0.495 83 1HZ LYS 12 2HZ LYS 12 -11.515 -2.276 2.308 84 2HZ LYS 12 1HZ LYS 12 -12.675 -2.710 1.145 85 3HZ LYS 12 3HZ LYS 12 -11.306 -3.687 1.385 86 H GLY 13 H GLY 13 -7.760 -2.508 -1.757 87 1HA GLY 13 2HA GLY 13 -9.483 -4.512 -1.839 88 2HA GLY 13 1HA GLY 13 -9.789 -3.895 -3.456 89 H CYS 14 H CYS 14 -6.838 -3.222 -3.739 90 HA CYS 14 HA CYS 14 -6.058 -5.890 -4.719 91 1HB CYS 14 2HB CYS 14 -4.767 -3.160 -5.004 92 2HB CYS 14 1HB CYS 14 -4.091 -4.623 -5.658 93 H LYS 15 H LYS 15 -3.971 -6.769 -4.333 94 HA LYS 15 HA LYS 15 -2.904 -6.156 -1.604 95 1HB LYS 15 2HB LYS 15 -3.009 -8.822 -3.069 96 2HB LYS 15 1HB LYS 15 -2.273 -8.564 -1.508 97 1HG LYS 15 2HG LYS 15 -4.890 -7.456 -1.272 98 2HG LYS 15 1HG LYS 15 -5.108 -8.934 -2.184 99 1HD LYS 15 2HD LYS 15 -4.059 -10.265 -0.448 100 2HD LYS 15 1HD LYS 15 -3.511 -8.836 0.407 101 1HE LYS 15 2HE LYS 15 -6.064 -8.218 0.564 102 2HE LYS 15 1HE LYS 15 -6.331 -9.907 0.154 103 1HZ LYS 15 1HZ LYS 15 -4.376 -9.478 2.226 104 2HZ LYS 15 3HZ LYS 15 -5.943 -8.966 2.625 105 3HZ LYS 15 2HZ LYS 15 -5.672 -10.576 2.153 106 OH TYR 16 OH TYR 16 -0.338 0.871 -5.524 107 H TYR 16 H TYR 16 -1.306 -4.770 -2.194 108 HA TYR 16 HA TYR 16 0.455 -4.918 -4.376 109 1HB TYR 16 2HB TYR 16 0.626 -3.741 -1.611 110 2HB TYR 16 1HB TYR 16 2.116 -3.837 -2.520 111 HD1 TYR 16 HD1 TYR 16 1.956 -2.984 -5.015 112 HD2 TYR 16 HD2 TYR 16 -0.746 -1.849 -1.930 113 HE1 TYR 16 HE1 TYR 16 1.366 -0.968 -6.275 114 HE2 TYR 16 HE2 TYR 16 -1.331 0.153 -3.182 115 HH TYR 16 HH TYR 16 0.489 1.238 -5.836 116 H PHE 17 H PHE 17 2.080 -6.255 -4.902 117 HA PHE 17 HA PHE 17 3.423 -7.837 -2.814 118 1HB PHE 17 2HB PHE 17 1.791 -9.365 -3.269 119 2HB PHE 17 1HB PHE 17 1.463 -8.768 -4.873 120 HD1 PHE 17 HD2 PHE 17 3.310 -9.241 -6.666 121 HD2 PHE 17 HD1 PHE 17 2.881 -11.431 -3.039 122 HE1 PHE 17 HE2 PHE 17 4.514 -11.116 -7.650 123 HE2 PHE 17 HE1 PHE 17 4.081 -13.303 -4.008 124 HZ PHE 17 HZ PHE 17 4.909 -13.146 -6.360 125 H SER 18 H SER 18 5.303 -8.904 -3.514 126 HA SER 18 HA SER 18 6.721 -7.474 -5.699 127 1HB SER 18 2HB SER 18 7.784 -7.093 -3.553 128 2HB SER 18 1HB SER 18 7.787 -8.818 -3.177 129 HG SER 18 HG SER 18 9.228 -7.339 -5.014 130 H ASP 19 H ASP 19 7.492 -8.476 -7.290 131 HA ASP 19 HA ASP 19 6.785 -10.897 -8.335 132 1HB ASP 19 2HB ASP 19 8.698 -10.665 -9.883 133 2HB ASP 19 1HB ASP 19 7.914 -9.123 -9.636 134 H ASP 20 H ASP 20 9.270 -10.458 -5.969 135 HA ASP 20 HA ASP 20 10.901 -12.708 -6.405 136 1HB ASP 20 2HB ASP 20 11.669 -12.371 -4.177 137 2HB ASP 20 1HB ASP 20 11.094 -10.783 -4.650 138 H GLY 21 H GLY 21 7.709 -12.503 -5.141 139 1HA GLY 21 2HA GLY 21 6.242 -14.479 -5.370 140 2HA GLY 21 1HA GLY 21 7.569 -15.462 -4.747 141 H THR 22 H THR 22 6.752 -12.251 -3.553 142 HA THR 22 HA THR 22 5.470 -13.398 -1.146 143 HB THR 22 HB THR 22 7.956 -11.652 -1.115 144 HG1 THR 22 HG1 THR 22 7.329 -14.357 -0.597 145 1HG2 THR 22 2HG2 THR 22 6.210 -12.847 1.130 146 2HG2 THR 22 1HG2 THR 22 7.864 -12.330 1.413 147 3HG2 THR 22 3HG2 THR 22 6.648 -11.156 0.949 148 H PHE 23 H PHE 23 4.050 -12.124 -0.190 149 HA PHE 23 HA PHE 23 2.957 -9.865 -1.579 150 1HB PHE 23 2HB PHE 23 1.472 -11.242 -0.392 151 2HB PHE 23 1HB PHE 23 2.524 -11.354 0.983 152 HD1 PHE 23 HD2 PHE 23 2.719 -9.301 2.546 153 HD2 PHE 23 HD1 PHE 23 -0.232 -9.562 -0.521 154 HE1 PHE 23 HE2 PHE 23 1.425 -7.527 3.634 155 HE2 PHE 23 HE1 PHE 23 -1.515 -7.795 0.573 156 HZ PHE 23 HZ PHE 23 -0.696 -6.767 2.652 157 H VAL 24 H VAL 24 2.749 -7.674 -0.664 158 HA VAL 24 HA VAL 24 5.052 -6.873 1.055 159 HB VAL 24 HB VAL 24 4.024 -5.545 -1.486 160 1HG1 VAL 24 2HG1 VAL 24 6.110 -4.633 0.522 161 2HG1 VAL 24 1HG1 VAL 24 6.045 -4.024 -1.123 162 3HG1 VAL 24 3HG1 VAL 24 4.694 -3.751 -0.041 163 1HG2 VAL 24 3HG2 VAL 24 5.491 -7.571 -1.811 164 2HG2 VAL 24 2HG2 VAL 24 6.209 -6.092 -2.415 165 3HG2 VAL 24 1HG2 VAL 24 6.747 -6.769 -0.886 166 H CYS 25 H CYS 25 1.919 -5.859 -0.183 167 HA CYS 25 HA CYS 25 1.010 -4.910 2.399 168 1HB CYS 25 2HB CYS 25 1.573 -2.766 2.319 169 2HB CYS 25 1HB CYS 25 2.496 -3.090 0.879 170 H GLU 26 H GLU 26 -1.031 -3.368 1.826 171 HA GLU 26 HA GLU 26 -2.592 -4.590 -0.395 172 1HB GLU 26 2HB GLU 26 -3.152 -4.483 2.534 173 2HB GLU 26 1HB GLU 26 -4.486 -3.948 1.546 174 1HG GLU 26 2HG GLU 26 -4.865 -6.013 0.592 175 2HG GLU 26 1HG GLU 26 -3.178 -6.472 0.610 176 H GLY 27 H GLY 27 -3.323 -3.091 -1.732 177 1HA GLY 27 2HA GLY 27 -2.844 -0.291 -1.379 178 2HA GLY 27 1HA GLY 27 -3.909 -1.001 -2.604 179 H GLU 28 H GLU 28 -3.864 0.963 0.033 180 HA GLU 28 HA GLU 28 -6.658 0.344 0.884 181 1HB GLU 28 2HB GLU 28 -4.428 1.841 2.284 182 2HB GLU 28 1HB GLU 28 -6.058 1.730 2.912 183 1HG GLU 28 2HG GLU 28 -5.856 -0.448 3.566 184 2HG GLU 28 1HG GLU 28 -4.858 -0.905 2.200 185 H SER 29 H SER 29 -5.591 2.306 -1.404 186 HA SER 29 HA SER 29 -6.912 4.799 -0.459 187 1HB SER 29 2HB SER 29 -4.952 4.138 -2.533 188 2HB SER 29 1HB SER 29 -6.241 5.150 -3.188 189 HG SER 29 HG SER 29 -5.081 5.639 -0.667 190 H ASP 30 H ASP 30 -9.002 4.788 -0.470 191 HA ASP 30 HA ASP 30 -10.609 3.222 -2.333 192 1HB ASP 30 2HB ASP 30 -11.705 3.357 -0.282 193 2HB ASP 30 1HB ASP 30 -11.099 4.960 0.069 194 HA PRO 31 HA PRO 31 -10.743 6.648 -5.285 195 1HB PRO 31 2HB PRO 31 -12.826 5.541 -6.874 196 2HB PRO 31 1HB PRO 31 -11.102 5.325 -7.111 197 1HG PRO 31 2HG PRO 31 -13.059 3.395 -6.048 198 2HG PRO 31 1HG PRO 31 -11.441 3.097 -6.661 199 1HD PRO 31 2HD PRO 31 -12.252 3.130 -3.911 200 2HD PRO 31 1HD PRO 31 -10.593 3.005 -4.523 201 NH1 ARG 32 NH2 ARG 32 -19.503 9.240 -4.318 202 NH2 ARG 32 NH1 ARG 32 -20.096 7.034 -4.251 203 H ARG 32 H ARG 32 -11.534 7.799 -3.412 204 HA ARG 32 HA ARG 32 -13.644 9.482 -3.747 205 1HB ARG 32 2HB ARG 32 -14.613 6.864 -2.718 206 2HB ARG 32 1HB ARG 32 -15.031 8.170 -1.639 207 1HG ARG 32 2HG ARG 32 -16.263 9.336 -3.279 208 2HG ARG 32 1HG ARG 32 -15.525 8.463 -4.608 209 1HD ARG 32 2HD ARG 32 -16.640 6.335 -3.687 210 2HD ARG 32 1HD ARG 32 -17.551 7.389 -2.607 211 HE ARG 32 HE ARG 32 -17.662 7.576 -5.598 212 1HH1 ARG 32 1HH2 ARG 32 -18.792 9.932 -4.446 213 2HH1 ARG 32 2HH2 ARG 32 -20.442 9.517 -4.120 214 1HH2 ARG 32 2HH1 ARG 32 -19.828 6.074 -4.329 215 2HH2 ARG 32 1HH1 ARG 32 -21.045 7.276 -4.052 216 H ASN 33 H ASN 33 -11.490 7.809 -1.619 217 HA ASN 33 HA ASN 33 -11.917 9.698 0.580 218 1HB ASN 33 2HB ASN 33 -10.449 8.320 1.876 219 2HB ASN 33 1HB ASN 33 -11.502 7.246 0.990 220 1HD2 ASN 33 2HD2 ASN 33 -8.124 5.804 0.796 221 2HD2 ASN 33 1HD2 ASN 33 -9.269 6.115 2.012 222 HA PRO 34 HA PRO 34 -8.285 12.109 -0.619 223 1HB PRO 34 2HB PRO 34 -8.153 13.724 1.623 224 2HB PRO 34 1HB PRO 34 -9.267 13.979 0.290 225 1HG PRO 34 2HG PRO 34 -9.842 12.877 3.008 226 2HG PRO 34 1HG PRO 34 -10.920 13.729 1.907 227 1HD PRO 34 2HD PRO 34 -10.809 10.874 2.303 228 2HD PRO 34 1HD PRO 34 -11.720 11.746 1.057 229 H LYS 35 H LYS 35 -7.261 9.815 -0.260 230 HA LYS 35 HA LYS 35 -5.952 9.318 2.273 231 1HB LYS 35 2HB LYS 35 -6.549 7.663 0.298 232 2HB LYS 35 1HB LYS 35 -5.041 8.188 -0.404 233 1HG LYS 35 2HG LYS 35 -4.099 6.530 0.859 234 2HG LYS 35 1HG LYS 35 -4.232 7.659 2.190 235 1HD LYS 35 2HD LYS 35 -6.482 6.723 2.753 236 2HD LYS 35 1HD LYS 35 -6.323 5.577 1.433 237 1HE LYS 35 2HE LYS 35 -4.256 4.651 2.516 238 2HE LYS 35 1HE LYS 35 -4.515 5.742 3.874 239 1HZ LYS 35 2HZ LYS 35 -6.561 3.834 2.941 240 2HZ LYS 35 1HZ LYS 35 -5.407 3.437 4.122 241 3HZ LYS 35 3HZ LYS 35 -6.524 4.687 4.410 242 H ALA 36 H ALA 36 -4.902 11.216 2.767 243 HA ALA 36 HA ALA 36 -2.955 12.473 1.010 244 1HB ALA 36 2HB ALA 36 -4.303 13.801 2.567 245 2HB ALA 36 1HB ALA 36 -3.597 12.954 3.934 246 3HB ALA 36 3HB ALA 36 -2.596 13.996 2.931 247 H CYS 37 H CYS 37 -0.985 11.915 0.737 248 HA CYS 37 HA CYS 37 0.821 11.134 2.882 249 1HB CYS 37 2HB CYS 37 0.004 9.193 0.712 250 2HB CYS 37 1HB CYS 37 1.531 9.033 1.523 251 HA PRO 38 HA PRO 38 3.774 12.685 -0.191 252 1HB PRO 38 2HB PRO 38 5.859 10.801 0.484 253 2HB PRO 38 1HB PRO 38 5.751 12.498 0.923 254 1HG PRO 38 2HG PRO 38 5.369 10.212 2.648 255 2HG PRO 38 1HG PRO 38 5.252 11.910 3.082 256 1HD PRO 38 2HD PRO 38 3.076 10.000 2.746 257 2HD PRO 38 1HD PRO 38 2.970 11.687 3.277 258 NH1 ARG 39 NH2 ARG 39 1.388 12.441 -5.198 259 NH2 ARG 39 NH1 ARG 39 2.104 13.911 -6.793 260 H ARG 39 H ARG 39 4.844 11.936 -2.120 261 HA ARG 39 HA ARG 39 3.457 9.633 -3.340 262 1HB ARG 39 2HB ARG 39 3.806 11.975 -4.417 263 2HB ARG 39 1HB ARG 39 5.475 11.512 -4.661 264 1HG ARG 39 2HG ARG 39 4.844 9.643 -6.079 265 2HG ARG 39 1HG ARG 39 3.153 9.792 -5.643 266 1HD ARG 39 2HD ARG 39 4.453 12.213 -6.894 267 2HD ARG 39 1HD ARG 39 4.116 10.838 -7.933 268 HE ARG 39 HE ARG 39 1.793 11.198 -7.635 269 1HH1 ARG 39 1HH2 ARG 39 1.298 11.495 -4.886 270 2HH1 ARG 39 2HH2 ARG 39 1.039 13.191 -4.637 271 1HH2 ARG 39 2HH1 ARG 39 2.550 14.068 -7.674 272 2HH2 ARG 39 1HH1 ARG 39 1.769 14.685 -6.256 273 H ASN 40 H ASN 40 4.747 8.464 -1.601 274 HA ASN 40 HA ASN 40 7.515 7.948 -1.759 275 1HB ASN 40 2HB ASN 40 5.260 6.095 -0.868 276 2HB ASN 40 1HB ASN 40 6.962 5.852 -0.500 277 1HD2 ASN 40 2HD2 ASN 40 4.828 8.725 1.479 278 2HD2 ASN 40 1HD2 ASN 40 4.179 7.973 0.103 279 H CYS 41 H CYS 41 8.706 6.310 -2.647 280 HA CYS 41 HA CYS 41 7.582 5.072 -5.111 281 1HB CYS 41 2HB CYS 41 10.437 5.831 -4.380 282 2HB CYS 41 1HB CYS 41 9.981 5.044 -5.870 283 H ASP 42 H ASP 42 7.447 2.935 -5.217 284 HA ASP 42 HA ASP 42 9.010 1.291 -3.269 285 1HB ASP 42 2HB ASP 42 6.440 1.630 -2.905 286 2HB ASP 42 1HB ASP 42 6.246 0.493 -4.222 287 HA PRO 43 HA PRO 43 10.101 -0.263 -7.496 288 1HB PRO 43 2HB PRO 43 12.779 -0.676 -6.507 289 2HB PRO 43 1HB PRO 43 12.234 0.450 -7.739 290 1HG PRO 43 2HG PRO 43 13.059 1.054 -5.034 291 2HG PRO 43 1HG PRO 43 12.542 2.185 -6.274 292 1HD PRO 43 2HD PRO 43 11.073 1.335 -3.923 293 2HD PRO 43 1HD PRO 43 10.560 2.500 -5.153 294 NH1 ARG 44 NH2 ARG 44 9.257 -0.835 0.303 295 NH2 ARG 44 NH1 ARG 44 8.002 -2.649 -0.280 296 H ARG 44 H ARG 44 10.348 -1.329 -4.261 297 HA ARG 44 HA ARG 44 11.232 -4.022 -4.649 298 1HB ARG 44 2HB ARG 44 9.243 -3.372 -2.471 299 2HB ARG 44 1HB ARG 44 10.671 -4.378 -2.399 300 1HG ARG 44 2HG ARG 44 11.996 -2.127 -2.772 301 2HG ARG 44 1HG ARG 44 10.500 -1.349 -2.294 302 1HD ARG 44 2HD ARG 44 12.147 -3.311 -0.644 303 2HD ARG 44 1HD ARG 44 11.871 -1.613 -0.295 304 HE ARG 44 HE ARG 44 10.201 -3.687 0.586 305 1HH1 ARG 44 1HH2 ARG 44 10.148 -0.449 0.536 306 2HH1 ARG 44 2HH2 ARG 44 8.445 -0.251 0.282 307 1HH2 ARG 44 2HH1 ARG 44 7.953 -3.625 -0.488 308 2HH2 ARG 44 1HH1 ARG 44 7.174 -2.089 -0.306 309 H ILE 45 H ILE 45 8.067 -2.517 -4.702 310 HA ILE 45 HA ILE 45 6.544 -4.943 -5.000 311 HB ILE 45 HB ILE 45 6.062 -1.974 -5.166 312 1HG1 ILE 45 2HG1 ILE 45 4.186 -4.016 -3.961 313 2HG1 ILE 45 1HG1 ILE 45 5.743 -3.778 -3.207 314 1HG2 ILE 45 1HG2 ILE 45 4.044 -3.931 -6.360 315 2HG2 ILE 45 3HG2 ILE 45 3.738 -2.240 -6.004 316 3HG2 ILE 45 2HG2 ILE 45 4.895 -2.670 -7.241 317 1HD1 ILE 45 3HD1 ILE 45 4.692 -1.148 -3.679 318 2HD1 ILE 45 2HD1 ILE 45 3.405 -2.102 -2.974 319 3HD1 ILE 45 1HD1 ILE 45 4.935 -1.956 -2.141 320 H ALA 46 H ALA 46 5.466 -5.666 -6.828 321 HA ALA 46 HA ALA 46 6.731 -5.001 -9.453 322 1HB ALA 46 3HB ALA 46 5.914 -7.735 -8.395 323 2HB ALA 46 2HB ALA 46 6.557 -7.417 -9.999 324 3HB ALA 46 1HB ALA 46 7.558 -7.149 -8.583 325 OH TYR 47 OH TYR 47 6.463 -9.888 -12.145 326 H TYR 47 H TYR 47 3.935 -6.371 -7.814 327 HA TYR 47 HA TYR 47 2.115 -5.065 -9.725 328 1HB TYR 47 2HB TYR 47 1.377 -7.943 -9.354 329 2HB TYR 47 1HB TYR 47 1.260 -6.947 -10.784 330 HD1 TYR 47 HD2 TYR 47 3.189 -6.772 -12.345 331 HD2 TYR 47 HD1 TYR 47 3.365 -9.280 -8.909 332 HE1 TYR 47 HE2 TYR 47 5.144 -7.914 -13.276 333 HE2 TYR 47 HE1 TYR 47 5.318 -10.420 -9.845 334 HH TYR 47 HH TYR 47 6.153 -10.653 -12.634 335 H GLY 48 H GLY 48 -0.203 -5.944 -9.142 336 1HA GLY 48 2HA GLY 48 -0.536 -5.932 -6.162 337 2HA GLY 48 1HA GLY 48 -1.531 -4.928 -7.228 338 H ILE 49 H ILE 49 -1.262 -7.925 -5.732 339 HA ILE 49 HA ILE 49 -2.795 -9.493 -7.665 340 HB ILE 49 HB ILE 49 -2.109 -10.059 -4.728 341 1HG1 ILE 49 2HG1 ILE 49 -0.714 -11.187 -7.213 342 2HG1 ILE 49 1HG1 ILE 49 -0.099 -9.795 -6.350 343 1HG2 ILE 49 2HG2 ILE 49 -4.060 -11.393 -5.674 344 2HG2 ILE 49 1HG2 ILE 49 -2.990 -11.995 -6.925 345 3HG2 ILE 49 3HG2 ILE 49 -2.700 -12.400 -5.242 346 1HD1 ILE 49 1HD1 ILE 49 -0.549 -12.526 -5.091 347 2HD1 ILE 49 3HD1 ILE 49 0.993 -11.874 -5.602 348 3HD1 ILE 49 2HD1 ILE 49 0.115 -11.112 -4.284 349 H CYS 50 H CYS 50 -4.615 -8.284 -7.989 350 HA CYS 50 HA CYS 50 -6.403 -7.633 -5.730 351 1HB CYS 50 2HB CYS 50 -7.071 -7.177 -8.632 352 2HB CYS 50 1HB CYS 50 -7.581 -6.259 -7.248 353 HA PRO 51 HA PRO 51 -8.876 -11.265 -6.214 354 1HB PRO 51 2HB PRO 51 -11.438 -10.009 -5.831 355 2HB PRO 51 1HB PRO 51 -10.474 -10.887 -4.653 356 1HG PRO 51 2HG PRO 51 -10.879 -8.005 -4.862 357 2HG PRO 51 1HG PRO 51 -10.060 -8.896 -3.588 358 1HD PRO 51 2HD PRO 51 -8.835 -7.263 -5.613 359 2HD PRO 51 1HD PRO 51 -8.008 -8.274 -4.413 360 H LEU 52 H LEU 52 -9.373 -8.517 -8.167 361 HA LEU 52 HA LEU 52 -11.296 -9.724 -10.003 362 1HB LEU 52 2HB LEU 52 -11.042 -7.226 -9.562 363 2HB LEU 52 1HB LEU 52 -9.525 -7.288 -10.428 364 HG LEU 52 HG LEU 52 -11.258 -8.555 -12.239 365 1HD1 LEU 52 1HD1 LEU 52 -13.211 -7.971 -10.795 366 2HD1 LEU 52 3HD1 LEU 52 -12.801 -6.269 -10.946 367 3HD1 LEU 52 2HD1 LEU 52 -13.292 -7.185 -12.362 368 1HD2 LEU 52 1HD2 LEU 52 -10.615 -5.584 -12.072 369 2HD2 LEU 52 3HD2 LEU 52 -9.594 -6.814 -12.801 370 3HD2 LEU 52 2HD2 LEU 52 -11.153 -6.436 -13.512 371 H ALA 53 H ALA 53 -10.884 -10.719 -11.882 372 HA ALA 53 HA ALA 53 -8.369 -12.005 -12.312 373 1HB ALA 53 2HB ALA 53 -10.752 -11.647 -14.173 374 2HB ALA 53 1HB ALA 53 -9.425 -12.762 -14.463 375 3HB ALA 53 3HB ALA 53 -10.481 -12.993 -13.079 Start of MODEL 11 Raw file had 375 H/Q atoms Start of MODEL 11 1 1H ASP 1 1H ASP 1 8.143 4.796 -15.643 2 2H ASP 1 3H ASP 1 8.239 5.435 -17.213 3 3H ASP 1 2H ASP 1 8.119 3.755 -16.986 4 HA ASP 1 HA ASP 1 10.351 4.164 -17.499 5 1HB ASP 1 2HB ASP 1 10.301 6.620 -17.060 6 2HB ASP 1 1HB ASP 1 10.233 6.326 -15.333 7 NH1 ARG 2 NH2 ARG 2 14.831 3.652 -14.282 8 NH2 ARG 2 NH1 ARG 2 15.866 1.798 -13.453 9 H ARG 2 H ARG 2 9.005 4.329 -14.269 10 HA ARG 2 HA ARG 2 10.325 1.814 -13.514 11 1HB ARG 2 2HB ARG 2 11.822 3.951 -12.948 12 2HB ARG 2 1HB ARG 2 10.688 4.168 -11.636 13 1HG ARG 2 2HG ARG 2 12.284 2.824 -10.584 14 2HG ARG 2 1HG ARG 2 11.187 1.588 -11.154 15 1HD ARG 2 2HD ARG 2 13.352 0.834 -11.847 16 2HD ARG 2 1HD ARG 2 12.668 1.527 -13.314 17 HE ARG 2 HE ARG 2 14.257 3.363 -11.627 18 1HH1 ARG 2 1HH2 ARG 2 14.116 4.347 -14.216 19 2HH1 ARG 2 2HH2 ARG 2 15.465 3.666 -15.055 20 1HH2 ARG 2 2HH1 ARG 2 15.931 1.099 -12.742 21 2HH2 ARG 2 1HH1 ARG 2 16.502 1.788 -14.225 22 H ILE 3 H ILE 3 9.379 0.818 -11.723 23 HA ILE 3 HA ILE 3 6.579 1.328 -11.364 24 HB ILE 3 HB ILE 3 7.498 -0.943 -11.333 25 1HG1 ILE 3 2HG1 ILE 3 6.593 -1.787 -9.111 26 2HG1 ILE 3 1HG1 ILE 3 6.358 -0.126 -8.625 27 1HG2 ILE 3 2HG2 ILE 3 9.572 0.142 -9.668 28 2HG2 ILE 3 1HG2 ILE 3 8.787 -1.152 -8.779 29 3HG2 ILE 3 3HG2 ILE 3 9.452 -1.457 -10.368 30 1HD1 ILE 3 1HD1 ILE 3 5.225 -1.265 -11.219 31 2HD1 ILE 3 3HD1 ILE 3 4.335 -1.299 -9.706 32 3HD1 ILE 3 2HD1 ILE 3 4.775 0.240 -10.432 33 H CYS 4 H CYS 4 6.459 3.411 -10.597 34 HA CYS 4 HA CYS 4 7.555 4.015 -7.917 35 1HB CYS 4 2HB CYS 4 6.623 5.600 -10.278 36 2HB CYS 4 1HB CYS 4 6.428 6.360 -8.722 37 H THR 5 H THR 5 5.532 2.173 -8.067 38 HA THR 5 HA THR 5 3.043 3.477 -7.111 39 HB THR 5 HB THR 5 2.382 0.892 -6.797 40 HG1 THR 5 HG1 THR 5 4.827 0.584 -7.104 41 1HG2 THR 5 2HG2 THR 5 3.125 1.972 -9.568 42 2HG2 THR 5 1HG2 THR 5 2.034 0.628 -9.252 43 3HG2 THR 5 3HG2 THR 5 1.585 2.253 -8.764 44 H ASN 6 H ASN 6 2.116 2.451 -5.056 45 HA ASN 6 HA ASN 6 4.086 1.600 -3.059 46 1HB ASN 6 2HB ASN 6 3.715 3.556 -1.550 47 2HB ASN 6 1HB ASN 6 4.456 4.045 -3.062 48 1HD2 ASN 6 2HD2 ASN 6 1.678 6.413 -2.321 49 2HD2 ASN 6 1HD2 ASN 6 3.118 5.958 -1.545 50 H CYS 7 H CYS 7 3.218 1.016 -1.085 51 HA CYS 7 HA CYS 7 0.760 -0.359 -1.158 52 1HB CYS 7 2HB CYS 7 2.359 -1.189 0.300 53 2HB CYS 7 1HB CYS 7 2.769 0.379 0.919 54 H CYS 8 H CYS 8 1.380 2.904 -0.535 55 HA CYS 8 HA CYS 8 -1.071 3.358 1.037 56 1HB CYS 8 2HB CYS 8 1.099 4.484 1.500 57 2HB CYS 8 1HB CYS 8 0.986 5.303 -0.027 58 H ALA 9 H ALA 9 0.234 4.995 -1.810 59 HA ALA 9 HA ALA 9 -2.481 5.585 -2.797 60 1HB ALA 9 2HB ALA 9 -0.743 7.365 -2.664 61 2HB ALA 9 1HB ALA 9 0.222 6.508 -3.850 62 3HB ALA 9 3HB ALA 9 -1.346 7.155 -4.297 63 H GLY 10 H GLY 10 -2.399 3.020 -3.118 64 1HA GLY 10 2HA GLY 10 -1.587 2.481 -5.953 65 2HA GLY 10 1HA GLY 10 -1.703 1.268 -4.712 66 H THR 11 H THR 11 -3.781 0.607 -3.992 67 HA THR 11 HA THR 11 -6.239 1.488 -5.179 68 HB THR 11 HB THR 11 -5.647 0.641 -7.332 69 HG1 THR 11 HG1 THR 11 -6.927 -1.161 -7.536 70 1HG2 THR 11 3HG2 THR 11 -4.156 -1.468 -5.750 71 2HG2 THR 11 2HG2 THR 11 -4.786 -1.930 -7.326 72 3HG2 THR 11 1HG2 THR 11 -3.650 -0.603 -7.186 73 H LYS 12 H LYS 12 -7.533 1.181 -3.636 74 HA LYS 12 HA LYS 12 -7.537 -0.636 -1.545 75 1HB LYS 12 2HB LYS 12 -8.933 1.303 -1.439 76 2HB LYS 12 1HB LYS 12 -9.737 0.914 -2.942 77 1HG LYS 12 2HG LYS 12 -11.339 0.392 -1.291 78 2HG LYS 12 1HG LYS 12 -10.694 -1.165 -1.711 79 1HD LYS 12 2HD LYS 12 -9.024 -0.042 0.393 80 2HD LYS 12 1HD LYS 12 -10.697 0.157 0.870 81 1HE LYS 12 2HE LYS 12 -11.112 -2.150 0.882 82 2HE LYS 12 1HE LYS 12 -9.800 -2.498 -0.240 83 1HZ LYS 12 2HZ LYS 12 -9.109 -1.332 2.337 84 2HZ LYS 12 1HZ LYS 12 -9.530 -2.987 2.279 85 3HZ LYS 12 3HZ LYS 12 -8.257 -2.371 1.325 86 H GLY 13 H GLY 13 -7.707 -2.775 -1.560 87 1HA GLY 13 2HA GLY 13 -9.137 -4.733 -1.975 88 2HA GLY 13 1HA GLY 13 -9.453 -4.123 -3.586 89 H CYS 14 H CYS 14 -6.527 -3.459 -4.041 90 HA CYS 14 HA CYS 14 -5.778 -6.217 -4.802 91 1HB CYS 14 2HB CYS 14 -4.551 -3.545 -5.431 92 2HB CYS 14 1HB CYS 14 -3.946 -5.064 -6.013 93 H LYS 15 H LYS 15 -4.563 -7.410 -3.592 94 HA LYS 15 HA LYS 15 -3.215 -6.485 -1.230 95 1HB LYS 15 2HB LYS 15 -3.025 -9.086 -2.797 96 2HB LYS 15 1HB LYS 15 -2.257 -8.848 -1.243 97 1HG LYS 15 2HG LYS 15 -4.396 -8.534 -0.137 98 2HG LYS 15 1HG LYS 15 -5.247 -8.455 -1.667 99 1HD LYS 15 2HD LYS 15 -5.611 -10.688 -1.485 100 2HD LYS 15 1HD LYS 15 -3.914 -10.926 -1.844 101 1HE LYS 15 2HE LYS 15 -5.083 -10.590 0.949 102 2HE LYS 15 1HE LYS 15 -4.543 -12.105 0.239 103 1HZ LYS 15 2HZ LYS 15 -2.407 -10.478 -0.085 104 2HZ LYS 15 1HZ LYS 15 -3.044 -9.990 1.410 105 3HZ LYS 15 3HZ LYS 15 -2.605 -11.613 1.166 106 OH TYR 16 OH TYR 16 -2.470 0.706 -2.418 107 H TYR 16 H TYR 16 -1.645 -4.985 -1.609 108 HA TYR 16 HA TYR 16 0.155 -4.766 -3.741 109 1HB TYR 16 2HB TYR 16 0.745 -4.204 -0.803 110 2HB TYR 16 1HB TYR 16 1.745 -3.688 -2.141 111 HD1 TYR 16 HD2 TYR 16 0.753 -2.144 -3.887 112 HD2 TYR 16 HD1 TYR 16 -1.192 -2.989 -0.211 113 HE1 TYR 16 HE2 TYR 16 -0.595 -0.157 -4.153 114 HE2 TYR 16 HE1 TYR 16 -2.555 -0.967 -0.466 115 HH TYR 16 HH TYR 16 -1.873 1.427 -2.630 116 H PHE 17 H PHE 17 1.841 -5.936 -4.418 117 HA PHE 17 HA PHE 17 3.250 -7.723 -2.565 118 1HB PHE 17 2HB PHE 17 1.628 -9.202 -3.141 119 2HB PHE 17 1HB PHE 17 1.296 -8.487 -4.700 120 HD1 PHE 17 HD1 PHE 17 3.261 -8.778 -6.474 121 HD2 PHE 17 HD2 PHE 17 2.641 -11.270 -3.072 122 HE1 PHE 17 HE1 PHE 17 4.488 -10.578 -7.558 123 HE2 PHE 17 HE2 PHE 17 3.861 -13.071 -4.154 124 HZ PHE 17 HZ PHE 17 4.785 -12.720 -6.441 125 H SER 18 H SER 18 5.124 -8.554 -3.346 126 HA SER 18 HA SER 18 6.485 -6.904 -5.400 127 1HB SER 18 2HB SER 18 7.509 -6.595 -3.246 128 2HB SER 18 1HB SER 18 7.532 -8.338 -2.929 129 HG SER 18 HG SER 18 9.132 -8.559 -4.189 130 H ASP 19 H ASP 19 7.212 -7.765 -7.057 131 HA ASP 19 HA ASP 19 6.610 -10.032 -8.368 132 1HB ASP 19 2HB ASP 19 8.695 -9.611 -9.759 133 2HB ASP 19 1HB ASP 19 7.674 -8.215 -9.518 134 H ASP 20 H ASP 20 9.227 -10.006 -6.032 135 HA ASP 20 HA ASP 20 10.641 -12.293 -6.965 136 1HB ASP 20 2HB ASP 20 11.562 -12.467 -4.713 137 2HB ASP 20 1HB ASP 20 11.396 -10.762 -5.098 138 H GLY 21 H GLY 21 7.652 -12.056 -5.236 139 1HA GLY 21 2HA GLY 21 6.101 -14.016 -5.596 140 2HA GLY 21 1HA GLY 21 7.437 -15.037 -5.076 141 H THR 22 H THR 22 6.639 -11.884 -3.694 142 HA THR 22 HA THR 22 5.523 -13.197 -1.280 143 HB THR 22 HB THR 22 7.972 -11.389 -1.334 144 HG1 THR 22 HG1 THR 22 8.679 -13.328 -1.514 145 1HG2 THR 22 2HG2 THR 22 6.238 -12.437 0.989 146 2HG2 THR 22 1HG2 THR 22 7.934 -12.047 1.227 147 3HG2 THR 22 3HG2 THR 22 6.807 -10.792 0.758 148 H PHE 23 H PHE 23 4.088 -12.070 -0.201 149 HA PHE 23 HA PHE 23 2.835 -9.781 -1.413 150 1HB PHE 23 2HB PHE 23 1.453 -11.354 -0.352 151 2HB PHE 23 1HB PHE 23 2.501 -11.496 1.024 152 HD1 PHE 23 HD1 PHE 23 2.464 -9.676 2.806 153 HD2 PHE 23 HD2 PHE 23 -0.282 -9.672 -0.453 154 HE1 PHE 23 HE1 PHE 23 1.035 -8.082 4.008 155 HE2 PHE 23 HE2 PHE 23 -1.704 -8.083 0.752 156 HZ PHE 23 HZ PHE 23 -1.058 -7.277 2.982 157 H VAL 24 H VAL 24 2.602 -7.714 -0.491 158 HA VAL 24 HA VAL 24 4.840 -6.816 1.265 159 HB VAL 24 HB VAL 24 3.430 -5.421 -1.064 160 1HG1 VAL 24 1HG1 VAL 24 5.618 -4.398 0.787 161 2HG1 VAL 24 3HG1 VAL 24 5.178 -3.641 -0.734 162 3HG1 VAL 24 2HG1 VAL 24 4.012 -3.707 0.575 163 1HG2 VAL 24 1HG2 VAL 24 5.190 -7.240 -1.566 164 2HG2 VAL 24 3HG2 VAL 24 5.537 -5.658 -2.233 165 3HG2 VAL 24 2HG2 VAL 24 6.363 -6.201 -0.783 166 H CYS 25 H CYS 25 1.580 -5.806 0.240 167 HA CYS 25 HA CYS 25 0.653 -5.577 2.992 168 1HB CYS 25 2HB CYS 25 1.019 -3.480 3.413 169 2HB CYS 25 1HB CYS 25 2.010 -3.381 1.992 170 H GLU 26 H GLU 26 -1.555 -4.244 2.873 171 HA GLU 26 HA GLU 26 -3.166 -5.577 0.761 172 1HB GLU 26 2HB GLU 26 -3.562 -4.780 3.510 173 2HB GLU 26 1HB GLU 26 -4.939 -4.338 2.547 174 1HG GLU 26 2HG GLU 26 -5.590 -6.477 3.134 175 2HG GLU 26 1HG GLU 26 -4.835 -6.779 1.584 176 H GLY 27 H GLY 27 -4.430 -4.627 -0.694 177 1HA GLY 27 2HA GLY 27 -4.034 -2.012 -1.664 178 2HA GLY 27 1HA GLY 27 -5.460 -2.991 -1.977 179 H GLU 28 H GLU 28 -4.404 -0.207 -0.473 180 HA GLU 28 HA GLU 28 -6.916 -0.091 1.122 181 1HB GLU 28 2HB GLU 28 -4.253 0.133 2.060 182 2HB GLU 28 1HB GLU 28 -4.888 1.756 2.148 183 1HG GLU 28 2HG GLU 28 -6.101 -0.740 3.411 184 2HG GLU 28 1HG GLU 28 -5.352 0.603 4.251 185 H SER 29 H SER 29 -5.078 1.801 -1.174 186 HA SER 29 HA SER 29 -6.322 4.331 -0.592 187 1HB SER 29 2HB SER 29 -5.671 4.561 -3.269 188 2HB SER 29 1HB SER 29 -4.487 4.702 -1.981 189 HG SER 29 HG SER 29 -5.242 2.349 -3.371 190 H ASP 30 H ASP 30 -8.490 4.271 -0.407 191 HA ASP 30 HA ASP 30 -10.139 3.202 -2.610 192 1HB ASP 30 2HB ASP 30 -10.857 2.290 -0.533 193 2HB ASP 30 1HB ASP 30 -10.618 3.785 0.325 194 HA PRO 31 HA PRO 31 -10.195 7.269 -4.153 195 1HB PRO 31 2HB PRO 31 -12.711 7.126 -5.523 196 2HB PRO 31 1HB PRO 31 -11.104 6.855 -6.179 197 1HG PRO 31 2HG PRO 31 -13.158 4.875 -5.483 198 2HG PRO 31 1HG PRO 31 -11.687 4.643 -6.414 199 1HD PRO 31 2HD PRO 31 -12.140 3.740 -3.755 200 2HD PRO 31 1HD PRO 31 -10.581 3.777 -4.599 201 NH1 ARG 32 NH1 ARG 32 -17.751 3.353 -2.947 202 NH2 ARG 32 NH2 ARG 32 -15.796 2.223 -2.614 203 H ARG 32 H ARG 32 -12.865 6.230 -2.249 204 HA ARG 32 HA ARG 32 -14.059 8.899 -2.009 205 1HB ARG 32 2HB ARG 32 -14.648 6.319 -0.470 206 2HB ARG 32 1HB ARG 32 -15.574 7.793 -0.378 207 1HG ARG 32 2HG ARG 32 -16.828 6.763 -2.008 208 2HG ARG 32 1HG ARG 32 -15.656 7.522 -3.059 209 1HD ARG 32 2HD ARG 32 -15.694 5.286 -3.824 210 2HD ARG 32 1HD ARG 32 -14.289 5.261 -2.772 211 HE ARG 32 HE ARG 32 -16.031 4.467 -0.979 212 1HH1 ARG 32 2HH1 ARG 32 -18.279 4.197 -2.850 213 2HH1 ARG 32 1HH1 ARG 32 -18.163 2.551 -3.378 214 1HH2 ARG 32 1HH2 ARG 32 -14.863 2.242 -2.261 215 2HH2 ARG 32 2HH2 ARG 32 -16.167 1.396 -3.036 216 H ASN 33 H ASN 33 -12.085 6.750 0.020 217 HA ASN 33 HA ASN 33 -12.051 8.594 2.252 218 1HB ASN 33 2HB ASN 33 -10.760 6.987 3.365 219 2HB ASN 33 1HB ASN 33 -11.447 5.959 2.128 220 1HD2 ASN 33 2HD2 ASN 33 -7.456 6.886 2.015 221 2HD2 ASN 33 1HD2 ASN 33 -8.520 7.837 2.934 222 HA PRO 34 HA PRO 34 -8.754 11.169 0.611 223 1HB PRO 34 2HB PRO 34 -7.893 12.338 3.001 224 2HB PRO 34 1HB PRO 34 -9.278 12.865 2.059 225 1HG PRO 34 2HG PRO 34 -9.247 11.336 4.614 226 2HG PRO 34 1HG PRO 34 -10.521 12.348 3.945 227 1HD PRO 34 2HD PRO 34 -10.447 9.477 3.898 228 2HD PRO 34 1HD PRO 34 -11.583 10.523 3.026 229 H LYS 35 H LYS 35 -7.623 9.130 0.091 230 HA LYS 35 HA LYS 35 -5.687 8.014 1.949 231 1HB LYS 35 2HB LYS 35 -4.937 6.722 -0.084 232 2HB LYS 35 1HB LYS 35 -6.645 6.579 0.239 233 1HG LYS 35 2HG LYS 35 -6.314 8.854 -1.527 234 2HG LYS 35 1HG LYS 35 -5.318 7.559 -2.150 235 1HD LYS 35 2HD LYS 35 -7.503 6.095 -1.731 236 2HD LYS 35 1HD LYS 35 -8.305 7.649 -1.744 237 1HE LYS 35 2HE LYS 35 -8.046 7.907 -4.006 238 2HE LYS 35 1HE LYS 35 -6.415 7.266 -4.014 239 1HZ LYS 35 2HZ LYS 35 -8.802 5.566 -3.666 240 2HZ LYS 35 1HZ LYS 35 -8.104 5.898 -5.177 241 3HZ LYS 35 3HZ LYS 35 -7.214 5.076 -3.985 242 H ALA 36 H ALA 36 -4.651 9.954 2.556 243 HA ALA 36 HA ALA 36 -3.083 11.506 0.649 244 1HB ALA 36 1HB ALA 36 -4.061 12.539 2.682 245 2HB ALA 36 3HB ALA 36 -3.067 11.505 3.695 246 3HB ALA 36 2HB ALA 36 -2.314 12.720 2.672 247 H CYS 37 H CYS 37 -1.113 11.116 0.010 248 HA CYS 37 HA CYS 37 0.790 9.569 1.648 249 1HB CYS 37 2HB CYS 37 0.364 8.828 -1.244 250 2HB CYS 37 1HB CYS 37 1.275 7.960 -0.044 251 HA PRO 38 HA PRO 38 3.632 12.374 -0.505 252 1HB PRO 38 2HB PRO 38 5.908 10.675 -0.095 253 2HB PRO 38 1HB PRO 38 5.468 12.106 0.823 254 1HG PRO 38 2HG PRO 38 5.282 9.330 1.680 255 2HG PRO 38 1HG PRO 38 4.944 10.778 2.612 256 1HD PRO 38 2HD PRO 38 3.029 8.903 1.484 257 2HD PRO 38 1HD PRO 38 2.693 10.340 2.468 258 NH1 ARG 39 NH1 ARG 39 4.312 7.832 -7.632 259 NH2 ARG 39 NH2 ARG 39 2.556 8.912 -8.606 260 H ARG 39 H ARG 39 4.999 12.234 -2.435 261 HA ARG 39 HA ARG 39 3.958 10.212 -4.300 262 1HB ARG 39 2HB ARG 39 4.158 12.738 -4.798 263 2HB ARG 39 1HB ARG 39 5.889 12.502 -4.893 264 1HG ARG 39 2HG ARG 39 5.009 12.371 -7.152 265 2HG ARG 39 1HG ARG 39 5.496 10.753 -6.706 266 1HD ARG 39 2HD ARG 39 2.643 11.502 -6.098 267 2HD ARG 39 1HD ARG 39 3.069 11.292 -7.788 268 HE ARG 39 HE ARG 39 3.217 9.185 -5.688 269 1HH1 ARG 39 2HH1 ARG 39 4.947 7.710 -6.869 270 2HH1 ARG 39 1HH1 ARG 39 4.379 7.226 -8.425 271 1HH2 ARG 39 1HH2 ARG 39 1.864 9.632 -8.567 272 2HH2 ARG 39 2HH2 ARG 39 2.607 8.309 -9.402 273 H ASN 40 H ASN 40 5.201 8.746 -2.765 274 HA ASN 40 HA ASN 40 8.064 8.460 -3.172 275 1HB ASN 40 2HB ASN 40 5.896 6.968 -1.687 276 2HB ASN 40 1HB ASN 40 7.410 6.129 -1.971 277 1HD2 ASN 40 2HD2 ASN 40 9.328 8.425 0.050 278 2HD2 ASN 40 1HD2 ASN 40 9.442 7.524 -1.383 279 H CYS 41 H CYS 41 8.700 6.066 -3.569 280 HA CYS 41 HA CYS 41 7.404 4.847 -5.923 281 1HB CYS 41 2HB CYS 41 10.272 5.897 -5.843 282 2HB CYS 41 1HB CYS 41 9.693 4.777 -7.049 283 H ASP 42 H ASP 42 7.330 2.712 -5.458 284 HA ASP 42 HA ASP 42 9.334 1.583 -3.562 285 1HB ASP 42 2HB ASP 42 6.795 1.754 -2.980 286 2HB ASP 42 1HB ASP 42 6.596 0.404 -4.071 287 HA PRO 43 HA PRO 43 10.369 -0.410 -7.611 288 1HB PRO 43 2HB PRO 43 12.928 -1.061 -6.378 289 2HB PRO 43 1HB PRO 43 12.595 -0.047 -7.773 290 1HG PRO 43 2HG PRO 43 13.304 0.812 -5.118 291 2HG PRO 43 1HG PRO 43 12.938 1.826 -6.506 292 1HD PRO 43 2HD PRO 43 11.315 1.417 -4.161 293 2HD PRO 43 1HD PRO 43 10.925 2.396 -5.590 294 NH1 ARG 44 NH1 ARG 44 9.987 -1.407 -0.342 295 NH2 ARG 44 NH2 ARG 44 9.375 -2.950 1.222 296 H ARG 44 H ARG 44 10.666 -1.464 -4.322 297 HA ARG 44 HA ARG 44 11.095 -4.248 -4.705 298 1HB ARG 44 2HB ARG 44 10.681 -2.501 -2.527 299 2HB ARG 44 1HB ARG 44 9.323 -3.599 -2.419 300 1HG ARG 44 2HG ARG 44 11.055 -5.507 -2.640 301 2HG ARG 44 1HG ARG 44 12.280 -4.278 -2.373 302 1HD ARG 44 2HD ARG 44 9.990 -4.971 -0.466 303 2HD ARG 44 1HD ARG 44 11.695 -5.318 -0.219 304 HE ARG 44 HE ARG 44 12.112 -2.946 0.094 305 1HH1 ARG 44 2HH1 ARG 44 10.619 -1.117 -1.060 306 2HH1 ARG 44 1HH1 ARG 44 9.207 -0.830 -0.099 307 1HH2 ARG 44 1HH2 ARG 44 9.548 -3.822 1.680 308 2HH2 ARG 44 2HH2 ARG 44 8.588 -2.392 1.485 309 H ILE 45 H ILE 45 8.149 -2.394 -4.260 310 HA ILE 45 HA ILE 45 6.292 -4.527 -4.636 311 HB ILE 45 HB ILE 45 6.213 -1.758 -3.988 312 1HG1 ILE 45 2HG1 ILE 45 3.711 -3.417 -4.429 313 2HG1 ILE 45 1HG1 ILE 45 4.812 -3.724 -3.102 314 1HG2 ILE 45 2HG2 ILE 45 5.888 -1.177 -6.400 315 2HG2 ILE 45 1HG2 ILE 45 4.415 -2.135 -6.412 316 3HG2 ILE 45 3HG2 ILE 45 4.533 -0.709 -5.397 317 1HD1 ILE 45 2HD1 ILE 45 4.551 -1.100 -2.661 318 2HD1 ILE 45 1HD1 ILE 45 3.057 -1.320 -3.555 319 3HD1 ILE 45 3HD1 ILE 45 3.340 -2.220 -2.075 320 H ALA 46 H ALA 46 5.129 -5.127 -6.459 321 HA ALA 46 HA ALA 46 6.299 -4.335 -9.095 322 1HB ALA 46 1HB ALA 46 5.159 -7.014 -8.192 323 2HB ALA 46 3HB ALA 46 5.745 -6.657 -9.813 324 3HB ALA 46 2HB ALA 46 6.851 -6.630 -8.452 325 OH TYR 47 OH TYR 47 3.400 -10.770 -9.711 326 H TYR 47 H TYR 47 3.480 -5.420 -7.324 327 HA TYR 47 HA TYR 47 1.674 -3.591 -8.604 328 1HB TYR 47 2HB TYR 47 0.275 -5.496 -9.781 329 2HB TYR 47 1HB TYR 47 1.717 -4.947 -10.591 330 HD1 TYR 47 HD1 TYR 47 0.490 -7.622 -8.265 331 HD2 TYR 47 HD2 TYR 47 3.436 -6.479 -11.126 332 HE1 TYR 47 HE1 TYR 47 1.378 -9.904 -8.275 333 HE2 TYR 47 HE2 TYR 47 4.317 -8.759 -11.128 334 HH TYR 47 HH TYR 47 4.358 -10.718 -9.670 335 H GLY 48 H GLY 48 -0.704 -4.863 -8.316 336 1HA GLY 48 2HA GLY 48 -0.754 -5.783 -5.463 337 2HA GLY 48 1HA GLY 48 -1.910 -4.614 -6.099 338 H ILE 49 H ILE 49 -1.542 -7.765 -5.345 339 HA ILE 49 HA ILE 49 -2.972 -8.980 -7.588 340 HB ILE 49 HB ILE 49 -2.229 -10.152 -4.864 341 1HG1 ILE 49 2HG1 ILE 49 -0.751 -10.610 -7.506 342 2HG1 ILE 49 1HG1 ILE 49 -0.239 -9.372 -6.380 343 1HG2 ILE 49 3HG2 ILE 49 -3.073 -11.498 -7.480 344 2HG2 ILE 49 2HG2 ILE 49 -2.575 -12.352 -6.031 345 3HG2 ILE 49 1HG2 ILE 49 -4.047 -11.412 -6.025 346 1HD1 ILE 49 1HD1 ILE 49 -0.460 -12.323 -5.701 347 2HD1 ILE 49 3HD1 ILE 49 1.017 -11.443 -6.029 348 3HD1 ILE 49 2HD1 ILE 49 0.061 -11.051 -4.607 349 H CYS 50 H CYS 50 -5.000 -8.049 -7.699 350 HA CYS 50 HA CYS 50 -6.753 -7.910 -5.349 351 1HB CYS 50 2HB CYS 50 -6.982 -7.144 -8.233 352 2HB CYS 50 1HB CYS 50 -8.462 -7.476 -7.397 353 HA PRO 51 HA PRO 51 -8.410 -12.003 -5.946 354 1HB PRO 51 2HB PRO 51 -10.933 -11.588 -4.728 355 2HB PRO 51 1HB PRO 51 -9.453 -12.079 -3.922 356 1HG PRO 51 2HG PRO 51 -10.782 -9.441 -3.883 357 2HG PRO 51 1HG PRO 51 -9.562 -10.078 -2.789 358 1HD PRO 51 2HD PRO 51 -9.140 -8.150 -4.870 359 2HD PRO 51 1HD PRO 51 -7.895 -8.954 -3.894 360 H LEU 52 H LEU 52 -8.485 -11.814 -8.179 361 HA LEU 52 HA LEU 52 -11.183 -11.830 -9.350 362 1HB LEU 52 2HB LEU 52 -9.079 -9.738 -9.933 363 2HB LEU 52 1HB LEU 52 -9.997 -10.339 -11.289 364 HG LEU 52 HG LEU 52 -11.994 -9.820 -9.341 365 1HD1 LEU 52 3HD1 LEU 52 -9.962 -7.546 -9.378 366 2HD1 LEU 52 2HD1 LEU 52 -11.548 -7.494 -8.626 367 3HD1 LEU 52 1HD1 LEU 52 -10.313 -8.563 -7.991 368 1HD2 LEU 52 1HD2 LEU 52 -11.041 -8.060 -11.638 369 2HD2 LEU 52 3HD2 LEU 52 -12.182 -9.389 -11.770 370 3HD2 LEU 52 2HD2 LEU 52 -12.611 -7.955 -10.856 371 H ALA 53 H ALA 53 -7.723 -11.962 -9.911 372 HA ALA 53 HA ALA 53 -7.921 -14.596 -11.171 373 1HB ALA 53 3HB ALA 53 -6.922 -12.186 -12.755 374 2HB ALA 53 2HB ALA 53 -6.806 -13.856 -13.291 375 3HB ALA 53 1HB ALA 53 -8.380 -13.104 -13.096 Start of MODEL 12 Raw file had 375 H/Q atoms Start of MODEL 12 1 1H ASP 1 3H ASP 1 8.483 8.431 -14.127 2 2H ASP 1 2H ASP 1 8.529 9.647 -12.944 3 3H ASP 1 1H ASP 1 8.535 10.064 -14.590 4 HA ASP 1 HA ASP 1 10.710 9.786 -14.803 5 1HB ASP 1 2HB ASP 1 10.634 9.533 -11.753 6 2HB ASP 1 1HB ASP 1 11.996 10.092 -12.710 7 NH1 ARG 2 NH1 ARG 2 11.365 2.867 -14.318 8 NH2 ARG 2 NH2 ARG 2 12.344 1.359 -12.911 9 H ARG 2 H ARG 2 9.707 7.582 -12.256 10 HA ARG 2 HA ARG 2 10.799 5.251 -13.679 11 1HB ARG 2 2HB ARG 2 12.053 6.495 -11.256 12 2HB ARG 2 1HB ARG 2 11.855 4.767 -11.149 13 1HG ARG 2 2HG ARG 2 12.960 5.541 -13.779 14 2HG ARG 2 1HG ARG 2 13.923 6.186 -12.473 15 1HD ARG 2 2HD ARG 2 14.929 4.132 -12.483 16 2HD ARG 2 1HD ARG 2 13.529 3.575 -11.585 17 HE ARG 2 HE ARG 2 14.092 3.082 -14.430 18 1HH1 ARG 2 2HH1 ARG 2 11.435 3.708 -14.855 19 2HH1 ARG 2 1HH1 ARG 2 10.511 2.346 -14.312 20 1HH2 ARG 2 1HH2 ARG 2 13.148 1.068 -12.393 21 2HH2 ARG 2 2HH2 ARG 2 11.506 0.815 -12.880 22 H ILE 3 H ILE 3 10.494 3.275 -12.076 23 HA ILE 3 HA ILE 3 7.720 2.898 -11.755 24 HB ILE 3 HB ILE 3 9.293 1.013 -11.980 25 1HG1 ILE 3 2HG1 ILE 3 8.491 -0.488 -10.157 26 2HG1 ILE 3 1HG1 ILE 3 7.911 0.895 -9.253 27 1HG2 ILE 3 1HG2 ILE 3 11.155 2.125 -10.586 28 2HG2 ILE 3 3HG2 ILE 3 10.319 1.528 -9.166 29 3HG2 ILE 3 2HG2 ILE 3 10.940 0.402 -10.356 30 1HD1 ILE 3 1HD1 ILE 3 6.956 0.462 -12.098 31 2HD1 ILE 3 3HD1 ILE 3 6.232 -0.442 -10.780 32 3HD1 ILE 3 2HD1 ILE 3 6.156 1.312 -10.784 33 H CYS 4 H CYS 4 6.369 3.754 -10.344 34 HA CYS 4 HA CYS 4 7.321 4.429 -7.608 35 1HB CYS 4 2HB CYS 4 5.954 6.043 -9.687 36 2HB CYS 4 1HB CYS 4 5.393 6.294 -8.062 37 H THR 5 H THR 5 6.264 2.013 -8.004 38 HA THR 5 HA THR 5 3.408 2.078 -7.203 39 HB THR 5 HB THR 5 4.067 -0.573 -6.937 40 HG1 THR 5 HG1 THR 5 6.271 -0.080 -7.407 41 1HG2 THR 5 1HG2 THR 5 3.709 0.889 -9.591 42 2HG2 THR 5 3HG2 THR 5 3.462 -0.842 -9.341 43 3HG2 THR 5 2HG2 THR 5 2.412 0.322 -8.548 44 H ASN 6 H ASN 6 2.751 1.640 -5.180 45 HA ASN 6 HA ASN 6 4.601 0.693 -3.099 46 1HB ASN 6 2HB ASN 6 4.487 2.750 -1.711 47 2HB ASN 6 1HB ASN 6 5.292 3.052 -3.235 48 1HD2 ASN 6 2HD2 ASN 6 2.162 5.250 -2.292 49 2HD2 ASN 6 1HD2 ASN 6 3.025 4.280 -1.200 50 H CYS 7 H CYS 7 3.585 0.548 -0.995 51 HA CYS 7 HA CYS 7 1.015 -0.636 -1.065 52 1HB CYS 7 2HB CYS 7 2.564 -1.313 0.592 53 2HB CYS 7 1HB CYS 7 2.796 0.315 1.156 54 H CYS 8 H CYS 8 1.824 2.641 -0.820 55 HA CYS 8 HA CYS 8 -0.708 3.401 0.482 56 1HB CYS 8 2HB CYS 8 1.718 4.370 0.724 57 2HB CYS 8 1HB CYS 8 1.252 5.317 -0.645 58 H ALA 9 H ALA 9 0.846 3.873 -2.657 59 HA ALA 9 HA ALA 9 -1.524 5.236 -3.745 60 1HB ALA 9 2HB ALA 9 1.039 5.714 -4.187 61 2HB ALA 9 1HB ALA 9 0.837 4.522 -5.449 62 3HB ALA 9 3HB ALA 9 -0.154 5.971 -5.446 63 H GLY 10 H GLY 10 -2.245 2.550 -3.192 64 1HA GLY 10 2HA GLY 10 -2.324 1.260 -5.883 65 2HA GLY 10 1HA GLY 10 -2.684 0.463 -4.383 66 H THR 11 H THR 11 -4.640 -0.037 -4.077 67 HA THR 11 HA THR 11 -6.913 1.708 -4.613 68 HB THR 11 HB THR 11 -6.789 -0.946 -6.171 69 HG1 THR 11 HG1 THR 11 -5.549 0.295 -7.344 70 1HG2 THR 11 3HG2 THR 11 -9.103 0.197 -5.514 71 2HG2 THR 11 2HG2 THR 11 -8.603 1.476 -6.611 72 3HG2 THR 11 1HG2 THR 11 -8.825 -0.160 -7.209 73 H LYS 12 H LYS 12 -8.282 1.297 -2.949 74 HA LYS 12 HA LYS 12 -7.822 -0.627 -0.966 75 1HB LYS 12 2HB LYS 12 -9.251 1.304 -0.570 76 2HB LYS 12 1HB LYS 12 -10.351 0.811 -1.839 77 1HG LYS 12 2HG LYS 12 -11.347 0.336 0.328 78 2HG LYS 12 1HG LYS 12 -11.043 -1.169 -0.497 79 1HD LYS 12 2HD LYS 12 -8.676 -0.512 1.062 80 2HD LYS 12 1HD LYS 12 -10.076 -0.275 2.083 81 1HE LYS 12 2HE LYS 12 -10.818 -2.543 1.779 82 2HE LYS 12 1HE LYS 12 -9.695 -2.809 0.448 83 1HZ LYS 12 2HZ LYS 12 -7.883 -2.488 1.974 84 2HZ LYS 12 1HZ LYS 12 -8.965 -2.331 3.277 85 3HZ LYS 12 3HZ LYS 12 -8.854 -3.803 2.431 86 H GLY 13 H GLY 13 -7.587 -2.703 -1.492 87 1HA GLY 13 2HA GLY 13 -9.141 -4.748 -1.598 88 2HA GLY 13 1HA GLY 13 -9.644 -4.102 -3.150 89 H CYS 14 H CYS 14 -6.757 -3.236 -3.663 90 HA CYS 14 HA CYS 14 -5.902 -5.804 -4.831 91 1HB CYS 14 2HB CYS 14 -4.837 -2.988 -5.077 92 2HB CYS 14 1HB CYS 14 -4.145 -4.359 -5.900 93 H LYS 15 H LYS 15 -4.514 -7.092 -3.873 94 HA LYS 15 HA LYS 15 -3.144 -6.328 -1.432 95 1HB LYS 15 2HB LYS 15 -2.795 -8.884 -3.055 96 2HB LYS 15 1HB LYS 15 -2.435 -8.674 -1.359 97 1HG LYS 15 2HG LYS 15 -5.233 -8.414 -2.556 98 2HG LYS 15 1HG LYS 15 -4.599 -9.886 -1.859 99 1HD LYS 15 2HD LYS 15 -4.727 -9.127 0.314 100 2HD LYS 15 1HD LYS 15 -4.410 -7.461 -0.112 101 1HE LYS 15 2HE LYS 15 -6.783 -7.901 0.673 102 2HE LYS 15 1HE LYS 15 -6.680 -7.135 -0.906 103 1HZ LYS 15 3HZ LYS 15 -6.923 -9.316 -1.919 104 2HZ LYS 15 2HZ LYS 15 -7.093 -10.021 -0.383 105 3HZ LYS 15 1HZ LYS 15 -8.259 -8.919 -0.944 106 OH TYR 16 OH TYR 16 -2.633 0.706 -2.031 107 H TYR 16 H TYR 16 -1.543 -4.849 -1.761 108 HA TYR 16 HA TYR 16 0.254 -4.694 -3.941 109 1HB TYR 16 2HB TYR 16 0.953 -4.083 -1.046 110 2HB TYR 16 1HB TYR 16 1.791 -3.481 -2.460 111 HD1 TYR 16 HD2 TYR 16 0.752 -1.717 -3.875 112 HD2 TYR 16 HD1 TYR 16 -1.160 -3.186 -0.376 113 HE1 TYR 16 HE2 TYR 16 -0.721 0.229 -3.853 114 HE2 TYR 16 HE1 TYR 16 -2.620 -1.219 -0.363 115 HH TYR 16 HH TYR 16 -2.096 1.501 -2.014 116 H PHE 17 H PHE 17 1.868 -5.992 -4.556 117 HA PHE 17 HA PHE 17 3.246 -7.678 -2.574 118 1HB PHE 17 2HB PHE 17 1.624 -9.184 -3.106 119 2HB PHE 17 1HB PHE 17 1.296 -8.511 -4.683 120 HD1 PHE 17 HD1 PHE 17 3.227 -8.863 -6.462 121 HD2 PHE 17 HD2 PHE 17 2.652 -11.250 -2.984 122 HE1 PHE 17 HE1 PHE 17 4.447 -10.687 -7.509 123 HE2 PHE 17 HE2 PHE 17 3.867 -13.077 -4.015 124 HZ PHE 17 HZ PHE 17 4.784 -12.799 -6.321 125 H SER 18 H SER 18 5.120 -8.607 -3.307 126 HA SER 18 HA SER 18 6.553 -7.014 -5.349 127 1HB SER 18 2HB SER 18 7.560 -6.886 -3.128 128 2HB SER 18 1HB SER 18 7.634 -8.651 -3.017 129 HG SER 18 HG SER 18 9.020 -6.877 -4.634 130 H ASP 19 H ASP 19 7.293 -7.904 -7.053 131 HA ASP 19 HA ASP 19 6.576 -10.248 -8.273 132 1HB ASP 19 2HB ASP 19 8.570 -9.905 -9.769 133 2HB ASP 19 1HB ASP 19 7.650 -8.441 -9.513 134 H ASP 20 H ASP 20 9.100 -9.977 -5.909 135 HA ASP 20 HA ASP 20 10.672 -12.236 -6.560 136 1HB ASP 20 2HB ASP 20 11.185 -12.209 -4.013 137 2HB ASP 20 1HB ASP 20 11.518 -10.754 -4.932 138 H GLY 21 H GLY 21 7.509 -12.084 -5.281 139 1HA GLY 21 2HA GLY 21 6.067 -14.067 -5.417 140 2HA GLY 21 1HA GLY 21 7.435 -15.051 -4.908 141 H THR 22 H THR 22 6.638 -11.900 -3.557 142 HA THR 22 HA THR 22 5.600 -13.178 -1.087 143 HB THR 22 HB THR 22 7.848 -11.131 -1.174 144 HG1 THR 22 HG1 THR 22 7.666 -13.931 -0.890 145 1HG2 THR 22 3HG2 THR 22 6.667 -12.840 1.110 146 2HG2 THR 22 2HG2 THR 22 8.099 -11.834 1.266 147 3HG2 THR 22 1HG2 THR 22 6.533 -11.091 1.006 148 H PHE 23 H PHE 23 4.036 -12.122 -0.112 149 HA PHE 23 HA PHE 23 2.764 -9.849 -1.357 150 1HB PHE 23 2HB PHE 23 1.384 -11.465 -0.327 151 2HB PHE 23 1HB PHE 23 2.389 -11.563 1.085 152 HD1 PHE 23 HD1 PHE 23 2.257 -9.735 2.842 153 HD2 PHE 23 HD2 PHE 23 -0.381 -9.790 -0.507 154 HE1 PHE 23 HE1 PHE 23 0.769 -8.155 3.983 155 HE2 PHE 23 HE2 PHE 23 -1.861 -8.210 0.645 156 HZ PHE 23 HZ PHE 23 -1.296 -7.385 2.883 157 H VAL 24 H VAL 24 2.618 -7.739 -0.517 158 HA VAL 24 HA VAL 24 4.799 -6.966 1.365 159 HB VAL 24 HB VAL 24 3.495 -5.376 -0.902 160 1HG1 VAL 24 2HG1 VAL 24 5.635 -4.727 1.126 161 2HG1 VAL 24 1HG1 VAL 24 5.723 -4.024 -0.476 162 3HG1 VAL 24 3HG1 VAL 24 4.318 -3.716 0.532 163 1HG2 VAL 24 2HG2 VAL 24 5.175 -7.448 -1.376 164 2HG2 VAL 24 1HG2 VAL 24 5.289 -5.957 -2.280 165 3HG2 VAL 24 3HG2 VAL 24 6.383 -6.260 -0.944 166 H CYS 25 H CYS 25 1.553 -6.039 0.318 167 HA CYS 25 HA CYS 25 0.537 -5.730 3.000 168 1HB CYS 25 2HB CYS 25 0.805 -3.608 3.440 169 2HB CYS 25 1HB CYS 25 1.967 -3.537 2.149 170 H GLU 26 H GLU 26 -1.688 -4.606 2.878 171 HA GLU 26 HA GLU 26 -3.159 -5.720 0.557 172 1HB GLU 26 2HB GLU 26 -3.823 -4.914 3.337 173 2HB GLU 26 1HB GLU 26 -5.125 -5.064 2.186 174 1HG GLU 26 2HG GLU 26 -5.079 -7.348 2.239 175 2HG GLU 26 1HG GLU 26 -3.335 -7.425 2.129 176 H GLY 27 H GLY 27 -4.756 -4.547 -0.561 177 1HA GLY 27 2HA GLY 27 -4.228 -1.970 -1.491 178 2HA GLY 27 1HA GLY 27 -5.828 -2.690 -1.490 179 H GLU 28 H GLU 28 -4.126 -0.090 -0.324 180 HA GLU 28 HA GLU 28 -6.145 0.332 1.799 181 1HB GLU 28 2HB GLU 28 -3.128 0.580 1.980 182 2HB GLU 28 1HB GLU 28 -4.127 1.486 3.093 183 1HG GLU 28 2HG GLU 28 -4.799 -0.343 4.293 184 2HG GLU 28 1HG GLU 28 -4.817 -1.415 2.910 185 H SER 29 H SER 29 -6.331 1.470 -0.734 186 HA SER 29 HA SER 29 -6.678 4.285 0.024 187 1HB SER 29 2HB SER 29 -4.271 4.310 -0.578 188 2HB SER 29 1HB SER 29 -4.641 3.626 -2.168 189 HG SER 29 HG SER 29 -6.129 5.857 -1.341 190 H ASP 30 H ASP 30 -8.799 3.968 -0.505 191 HA ASP 30 HA ASP 30 -9.600 2.866 -3.081 192 1HB ASP 30 2HB ASP 30 -11.052 2.716 -0.980 193 2HB ASP 30 1HB ASP 30 -11.321 4.439 -1.104 194 HA PRO 31 HA PRO 31 -9.059 6.819 -5.151 195 1HB PRO 31 2HB PRO 31 -10.834 6.195 -7.326 196 2HB PRO 31 1HB PRO 31 -9.086 6.050 -7.293 197 1HG PRO 31 2HG PRO 31 -11.081 3.912 -7.155 198 2HG PRO 31 1HG PRO 31 -9.344 3.773 -7.387 199 1HD PRO 31 2HD PRO 31 -10.818 3.162 -5.004 200 2HD PRO 31 1HD PRO 31 -9.054 3.175 -5.182 201 NH1 ARG 32 NH1 ARG 32 -15.262 11.267 -5.077 202 NH2 ARG 32 NH2 ARG 32 -17.059 11.393 -3.673 203 H ARG 32 H ARG 32 -10.057 7.863 -3.510 204 HA ARG 32 HA ARG 32 -12.293 9.485 -4.033 205 1HB ARG 32 2HB ARG 32 -12.878 6.906 -2.591 206 2HB ARG 32 1HB ARG 32 -13.529 8.329 -1.820 207 1HG ARG 32 2HG ARG 32 -14.077 8.422 -4.709 208 2HG ARG 32 1HG ARG 32 -14.636 6.911 -4.026 209 1HD ARG 32 2HD ARG 32 -16.453 8.488 -3.832 210 2HD ARG 32 1HD ARG 32 -15.807 8.301 -2.207 211 HE ARG 32 HE ARG 32 -14.644 10.457 -2.490 212 1HH1 ARG 32 2HH1 ARG 32 -14.354 10.894 -5.275 213 2HH1 ARG 32 1HH1 ARG 32 -15.696 11.895 -5.722 214 1HH2 ARG 32 1HH2 ARG 32 -17.499 11.115 -2.819 215 2HH2 ARG 32 2HH2 ARG 32 -17.526 12.021 -4.294 216 H ASN 33 H ASN 33 -10.283 7.845 -1.687 217 HA ASN 33 HA ASN 33 -10.361 10.105 0.200 218 1HB ASN 33 2HB ASN 33 -8.615 8.576 1.446 219 2HB ASN 33 1HB ASN 33 -10.300 8.106 1.423 220 1HD2 ASN 33 2HD2 ASN 33 -9.687 5.069 -0.167 221 2HD2 ASN 33 1HD2 ASN 33 -10.771 6.080 0.658 222 HA PRO 34 HA PRO 34 -6.370 11.547 -1.445 223 1HB PRO 34 2HB PRO 34 -6.027 13.623 0.394 224 2HB PRO 34 1HB PRO 34 -6.932 13.756 -1.103 225 1HG PRO 34 2HG PRO 34 -7.966 13.547 1.679 226 2HG PRO 34 1HG PRO 34 -8.746 14.227 0.258 227 1HD PRO 34 2HD PRO 34 -9.260 11.646 1.409 228 2HD PRO 34 1HD PRO 34 -9.876 12.250 -0.140 229 H LYS 35 H LYS 35 -5.946 9.268 -0.423 230 HA LYS 35 HA LYS 35 -5.047 8.908 2.188 231 1HB LYS 35 2HB LYS 35 -5.339 7.290 0.041 232 2HB LYS 35 1HB LYS 35 -3.605 7.504 -0.071 233 1HG LYS 35 2HG LYS 35 -3.886 5.585 1.303 234 2HG LYS 35 1HG LYS 35 -3.513 6.873 2.427 235 1HD LYS 35 2HD LYS 35 -6.245 7.104 2.414 236 2HD LYS 35 1HD LYS 35 -6.115 5.419 1.967 237 1HE LYS 35 2HE LYS 35 -4.945 6.721 4.461 238 2HE LYS 35 1HE LYS 35 -6.252 5.544 4.393 239 1HZ LYS 35 3HZ LYS 35 -4.495 4.146 3.168 240 2HZ LYS 35 2HZ LYS 35 -3.386 5.155 3.965 241 3HZ LYS 35 1HZ LYS 35 -4.483 4.219 4.868 242 H ALA 36 H ALA 36 -3.379 9.561 3.308 243 HA ALA 36 HA ALA 36 -1.368 11.337 2.151 244 1HB ALA 36 2HB ALA 36 -2.360 11.699 4.424 245 2HB ALA 36 1HB ALA 36 -1.594 10.219 4.978 246 3HB ALA 36 3HB ALA 36 -0.608 11.587 4.485 247 H CYS 37 H CYS 37 0.672 10.872 1.667 248 HA CYS 37 HA CYS 37 1.881 8.305 2.493 249 1HB CYS 37 2HB CYS 37 1.750 9.180 -0.386 250 2HB CYS 37 1HB CYS 37 2.382 7.667 0.196 251 HA PRO 38 HA PRO 38 5.553 10.684 2.753 252 1HB PRO 38 2HB PRO 38 7.473 8.728 2.033 253 2HB PRO 38 1HB PRO 38 6.861 9.059 3.644 254 1HG PRO 38 2HG PRO 38 6.246 6.787 1.882 255 2HG PRO 38 1HG PRO 38 5.903 6.968 3.596 256 1HD PRO 38 2HD PRO 38 4.031 7.171 1.428 257 2HD PRO 38 1HD PRO 38 3.713 7.488 3.144 258 NH1 ARG 39 NH1 ARG 39 11.912 9.799 0.438 259 NH2 ARG 39 NH2 ARG 39 12.616 7.927 -0.665 260 H ARG 39 H ARG 39 5.528 8.638 -0.117 261 HA ARG 39 HA ARG 39 6.034 10.929 -1.847 262 1HB ARG 39 2HB ARG 39 8.159 10.026 -2.810 263 2HB ARG 39 1HB ARG 39 8.334 10.393 -1.109 264 1HG ARG 39 2HG ARG 39 7.428 7.670 -1.196 265 2HG ARG 39 1HG ARG 39 8.601 7.809 -2.486 266 1HD ARG 39 2HD ARG 39 9.124 8.717 0.378 267 2HD ARG 39 1HD ARG 39 9.627 7.162 -0.282 268 HE ARG 39 HE ARG 39 10.566 9.235 -2.009 269 1HH1 ARG 39 2HH1 ARG 39 11.206 10.492 0.583 270 2HH1 ARG 39 1HH1 ARG 39 12.762 9.831 0.965 271 1HH2 ARG 39 1HH2 ARG 39 12.437 7.217 -1.347 272 2HH2 ARG 39 2HH2 ARG 39 13.476 7.928 -0.156 273 H ASN 40 H ASN 40 4.690 8.020 -1.381 274 HA ASN 40 HA ASN 40 3.602 6.493 -2.696 275 1HB ASN 40 2HB ASN 40 3.302 9.110 -4.212 276 2HB ASN 40 1HB ASN 40 2.596 7.650 -4.886 277 1HD2 ASN 40 2HD2 ASN 40 0.439 9.516 -2.225 278 2HD2 ASN 40 1HD2 ASN 40 1.581 10.208 -3.274 279 H CYS 41 H CYS 41 6.238 6.033 -2.925 280 HA CYS 41 HA CYS 41 6.433 4.889 -5.624 281 1HB CYS 41 2HB CYS 41 8.465 6.895 -4.579 282 2HB CYS 41 1HB CYS 41 8.721 5.880 -5.979 283 H ASP 42 H ASP 42 7.365 2.960 -5.610 284 HA ASP 42 HA ASP 42 9.481 2.263 -3.727 285 1HB ASP 42 2HB ASP 42 7.037 1.855 -2.614 286 2HB ASP 42 1HB ASP 42 7.124 0.386 -3.550 287 HA PRO 43 HA PRO 43 10.044 -0.058 -7.623 288 1HB PRO 43 2HB PRO 43 12.804 -0.481 -6.847 289 2HB PRO 43 1HB PRO 43 12.180 0.514 -8.151 290 1HG PRO 43 2HG PRO 43 13.307 1.419 -5.668 291 2HG PRO 43 1HG PRO 43 12.605 2.413 -6.936 292 1HD PRO 43 2HD PRO 43 11.474 1.747 -4.327 293 2HD PRO 43 1HD PRO 43 10.842 2.884 -5.532 294 NH1 ARG 44 NH2 ARG 44 10.984 -0.890 -0.104 295 NH2 ARG 44 NH1 ARG 44 9.063 -1.980 0.464 296 H ARG 44 H ARG 44 10.489 -0.891 -4.319 297 HA ARG 44 HA ARG 44 11.291 -3.619 -4.625 298 1HB ARG 44 2HB ARG 44 11.231 -2.081 -2.502 299 2HB ARG 44 1HB ARG 44 9.565 -2.610 -2.353 300 1HG ARG 44 2HG ARG 44 10.695 -5.043 -2.634 301 2HG ARG 44 1HG ARG 44 12.115 -4.191 -2.055 302 1HD ARG 44 2HD ARG 44 9.411 -4.290 -0.626 303 2HD ARG 44 1HD ARG 44 10.848 -5.191 -0.168 304 HE ARG 44 HE ARG 44 11.815 -3.207 0.692 305 1HH1 ARG 44 1HH2 ARG 44 11.960 -0.928 -0.317 306 2HH1 ARG 44 2HH2 ARG 44 10.503 -0.013 -0.106 307 1HH2 ARG 44 2HH1 ARG 44 8.593 -2.835 0.681 308 2HH2 ARG 44 1HH1 ARG 44 8.561 -1.116 0.466 309 H ILE 45 H ILE 45 8.160 -1.998 -4.698 310 HA ILE 45 HA ILE 45 6.707 -4.561 -4.716 311 HB ILE 45 HB ILE 45 5.937 -1.612 -4.788 312 1HG1 ILE 45 2HG1 ILE 45 4.236 -3.053 -3.083 313 2HG1 ILE 45 1HG1 ILE 45 5.706 -3.982 -2.994 314 1HG2 ILE 45 2HG2 ILE 45 3.978 -3.870 -5.440 315 2HG2 ILE 45 1HG2 ILE 45 3.548 -2.194 -5.151 316 3HG2 ILE 45 3HG2 ILE 45 4.485 -2.623 -6.566 317 1HD1 ILE 45 1HD1 ILE 45 5.775 -0.968 -2.644 318 2HD1 ILE 45 3HD1 ILE 45 5.439 -2.027 -1.297 319 3HD1 ILE 45 2HD1 ILE 45 6.976 -2.147 -2.141 320 H ALA 46 H ALA 46 5.391 -5.180 -6.413 321 HA ALA 46 HA ALA 46 6.490 -4.484 -9.112 322 1HB ALA 46 2HB ALA 46 6.981 -6.761 -8.363 323 2HB ALA 46 1HB ALA 46 5.272 -7.100 -8.142 324 3HB ALA 46 3HB ALA 46 5.918 -6.796 -9.753 325 OH TYR 47 OH TYR 47 4.309 -10.507 -10.130 326 H TYR 47 H TYR 47 3.601 -5.514 -7.381 327 HA TYR 47 HA TYR 47 1.878 -3.655 -8.738 328 1HB TYR 47 2HB TYR 47 0.504 -5.704 -9.883 329 2HB TYR 47 1HB TYR 47 1.822 -4.928 -10.727 330 HD1 TYR 47 HD1 TYR 47 1.164 -7.772 -8.371 331 HD2 TYR 47 HD2 TYR 47 3.612 -6.257 -11.510 332 HE1 TYR 47 HE1 TYR 47 2.344 -9.913 -8.495 333 HE2 TYR 47 HE2 TYR 47 4.789 -8.399 -11.624 334 HH TYR 47 HH TYR 47 4.513 -10.685 -11.050 335 H GLY 48 H GLY 48 -0.548 -4.714 -8.509 336 1HA GLY 48 2HA GLY 48 -0.734 -5.670 -5.673 337 2HA GLY 48 1HA GLY 48 -1.836 -4.484 -6.364 338 H ILE 49 H ILE 49 -1.508 -7.668 -5.605 339 HA ILE 49 HA ILE 49 -2.954 -8.858 -7.850 340 HB ILE 49 HB ILE 49 -2.356 -9.950 -5.052 341 1HG1 ILE 49 2HG1 ILE 49 -0.226 -9.479 -6.126 342 2HG1 ILE 49 1HG1 ILE 49 -0.485 -11.204 -6.173 343 1HG2 ILE 49 3HG2 ILE 49 -3.407 -11.288 -7.573 344 2HG2 ILE 49 2HG2 ILE 49 -2.633 -12.206 -6.292 345 3HG2 ILE 49 1HG2 ILE 49 -4.098 -11.304 -5.961 346 1HD1 ILE 49 2HD1 ILE 49 -1.469 -10.785 -8.576 347 2HD1 ILE 49 1HD1 ILE 49 -0.674 -9.224 -8.457 348 3HD1 ILE 49 3HD1 ILE 49 0.266 -10.703 -8.360 349 H CYS 50 H CYS 50 -4.847 -7.799 -8.056 350 HA CYS 50 HA CYS 50 -6.669 -7.450 -5.769 351 1HB CYS 50 2HB CYS 50 -7.535 -6.863 -8.568 352 2HB CYS 50 1HB CYS 50 -7.856 -5.984 -7.103 353 HA PRO 51 HA PRO 51 -8.819 -11.251 -6.660 354 1HB PRO 51 2HB PRO 51 -11.324 -10.493 -5.548 355 2HB PRO 51 1HB PRO 51 -10.019 -11.340 -4.733 356 1HG PRO 51 2HG PRO 51 -10.849 -8.535 -4.428 357 2HG PRO 51 1HG PRO 51 -9.759 -9.469 -3.413 358 1HD PRO 51 2HD PRO 51 -9.027 -7.431 -5.307 359 2HD PRO 51 1HD PRO 51 -7.930 -8.486 -4.393 360 H LEU 52 H LEU 52 -9.857 -11.984 -8.389 361 HA LEU 52 HA LEU 52 -11.543 -10.112 -10.014 362 1HB LEU 52 2HB LEU 52 -9.311 -11.983 -10.744 363 2HB LEU 52 1HB LEU 52 -10.691 -12.015 -11.818 364 HG LEU 52 HG LEU 52 -10.507 -9.404 -11.857 365 1HD1 LEU 52 1HD1 LEU 52 -7.790 -10.184 -10.705 366 2HD1 LEU 52 3HD1 LEU 52 -8.092 -8.648 -11.501 367 3HD1 LEU 52 2HD1 LEU 52 -8.946 -9.049 -10.025 368 1HD2 LEU 52 1HD2 LEU 52 -8.343 -11.132 -13.134 369 2HD2 LEU 52 3HD2 LEU 52 -9.949 -10.846 -13.787 370 3HD2 LEU 52 2HD2 LEU 52 -8.805 -9.523 -13.667 371 H ALA 53 H ALA 53 -13.568 -10.661 -9.664 372 HA ALA 53 HA ALA 53 -14.470 -13.249 -8.821 373 1HB ALA 53 3HB ALA 53 -15.707 -11.160 -8.337 374 2HB ALA 53 2HB ALA 53 -16.043 -10.947 -10.048 375 3HB ALA 53 1HB ALA 53 -16.743 -12.305 -9.176 Start of MODEL 13 Raw file had 375 H/Q atoms Start of MODEL 13 1 1H ASP 1 1H ASP 1 12.324 6.111 -17.055 2 2H ASP 1 3H ASP 1 11.218 7.119 -17.858 3 3H ASP 1 2H ASP 1 12.055 7.692 -16.496 4 HA ASP 1 HA ASP 1 9.914 7.202 -15.747 5 1HB ASP 1 2HB ASP 1 9.235 5.782 -17.691 6 2HB ASP 1 1HB ASP 1 10.264 4.485 -17.110 7 NH1 ARG 2 NH2 ARG 2 14.226 10.561 -12.180 8 NH2 ARG 2 NH1 ARG 2 13.600 10.513 -9.985 9 H ARG 2 H ARG 2 9.462 6.159 -13.813 10 HA ARG 2 HA ARG 2 11.479 4.349 -12.615 11 1HB ARG 2 2HB ARG 2 10.759 7.134 -11.613 12 2HB ARG 2 1HB ARG 2 11.362 5.909 -10.512 13 1HG ARG 2 2HG ARG 2 13.402 5.642 -11.949 14 2HG ARG 2 1HG ARG 2 12.815 6.920 -12.998 15 1HD ARG 2 2HD ARG 2 13.196 7.392 -10.018 16 2HD ARG 2 1HD ARG 2 14.504 7.615 -11.176 17 HE ARG 2 HE ARG 2 11.987 9.004 -11.825 18 1HH1 ARG 2 1HH2 ARG 2 14.184 10.152 -13.091 19 2HH1 ARG 2 2HH2 ARG 2 14.768 11.386 -12.027 20 1HH2 ARG 2 2HH1 ARG 2 13.088 10.069 -9.249 21 2HH2 ARG 2 1HH1 ARG 2 14.132 11.339 -9.797 22 H ILE 3 H ILE 3 10.453 2.780 -11.605 23 HA ILE 3 HA ILE 3 7.636 2.594 -11.406 24 HB ILE 3 HB ILE 3 9.016 0.588 -11.518 25 1HG1 ILE 3 2HG1 ILE 3 8.178 -0.753 -9.599 26 2HG1 ILE 3 1HG1 ILE 3 7.741 0.708 -8.741 27 1HG2 ILE 3 2HG2 ILE 3 11.064 1.428 -10.412 28 2HG2 ILE 3 1HG2 ILE 3 10.253 1.405 -8.857 29 3HG2 ILE 3 3HG2 ILE 3 10.559 -0.095 -9.711 30 1HD1 ILE 3 3HD1 ILE 3 6.664 0.234 -11.530 31 2HD1 ILE 3 2HD1 ILE 3 5.913 -0.557 -10.154 32 3HD1 ILE 3 1HD1 ILE 3 5.974 1.197 -10.232 33 H CYS 4 H CYS 4 6.254 3.405 -10.000 34 HA CYS 4 HA CYS 4 7.174 4.183 -7.290 35 1HB CYS 4 2HB CYS 4 5.929 5.785 -9.456 36 2HB CYS 4 1HB CYS 4 5.322 6.097 -7.860 37 H THR 5 H THR 5 6.031 1.796 -7.637 38 HA THR 5 HA THR 5 3.142 1.917 -7.104 39 HB THR 5 HB THR 5 3.919 -0.630 -6.242 40 HG1 THR 5 HG1 THR 5 6.100 -0.265 -6.753 41 1HG2 THR 5 1HG2 THR 5 3.525 0.349 -9.114 42 2HG2 THR 5 3HG2 THR 5 3.483 -1.345 -8.642 43 3HG2 THR 5 2HG2 THR 5 2.262 -0.235 -8.043 44 H ASN 6 H ASN 6 2.210 1.724 -5.040 45 HA ASN 6 HA ASN 6 4.023 1.477 -2.713 46 1HB ASN 6 2HB ASN 6 3.718 3.986 -3.582 47 2HB ASN 6 1HB ASN 6 2.246 3.912 -2.654 48 1HD2 ASN 6 2HD2 ASN 6 3.937 4.328 0.356 49 2HD2 ASN 6 1HD2 ASN 6 2.463 4.270 -0.495 50 H CYS 7 H CYS 7 2.829 1.988 -0.711 51 HA CYS 7 HA CYS 7 0.421 0.241 -0.611 52 1HB CYS 7 2HB CYS 7 2.408 -0.155 0.901 53 2HB CYS 7 1HB CYS 7 2.071 1.370 1.684 54 H CYS 8 H CYS 8 1.568 3.394 0.439 55 HA CYS 8 HA CYS 8 -0.836 4.377 1.606 56 1HB CYS 8 2HB CYS 8 1.330 5.521 1.866 57 2HB CYS 8 1HB CYS 8 1.403 5.835 0.160 58 H ALA 9 H ALA 9 0.572 4.940 -1.538 59 HA ALA 9 HA ALA 9 -1.973 5.908 -2.690 60 1HB ALA 9 2HB ALA 9 0.845 5.643 -3.835 61 2HB ALA 9 1HB ALA 9 -0.509 6.354 -4.703 62 3HB ALA 9 3HB ALA 9 0.092 7.115 -3.242 63 H GLY 10 H GLY 10 -2.026 3.277 -1.815 64 1HA GLY 10 2HA GLY 10 -1.597 1.420 -4.005 65 2HA GLY 10 1HA GLY 10 -2.378 1.063 -2.473 66 H THR 11 H THR 11 -3.965 -0.121 -3.648 67 HA THR 11 HA THR 11 -6.174 1.571 -4.690 68 HB THR 11 HB THR 11 -5.050 -0.886 -6.173 69 HG1 THR 11 HG1 THR 11 -4.415 0.701 -7.578 70 1HG2 THR 11 2HG2 THR 11 -7.342 1.081 -6.799 71 2HG2 THR 11 1HG2 THR 11 -6.690 -0.073 -7.949 72 3HG2 THR 11 3HG2 THR 11 -7.544 -0.642 -6.527 73 H LYS 12 H LYS 12 -7.347 1.241 -2.969 74 HA LYS 12 HA LYS 12 -7.946 -0.605 -1.161 75 1HB LYS 12 2HB LYS 12 -9.859 1.003 -2.820 76 2HB LYS 12 1HB LYS 12 -10.468 -0.035 -1.551 77 1HG LYS 12 2HG LYS 12 -8.178 1.844 -0.945 78 2HG LYS 12 1HG LYS 12 -9.799 2.478 -1.049 79 1HD LYS 12 2HD LYS 12 -9.987 0.139 0.597 80 2HD LYS 12 1HD LYS 12 -8.558 0.992 1.131 81 1HE LYS 12 2HE LYS 12 -11.235 2.405 0.751 82 2HE LYS 12 1HE LYS 12 -10.756 1.669 2.271 83 1HZ LYS 12 2HZ LYS 12 -8.625 3.224 1.432 84 2HZ LYS 12 1HZ LYS 12 -10.021 4.165 1.226 85 3HZ LYS 12 3HZ LYS 12 -9.665 3.493 2.744 86 H GLY 13 H GLY 13 -7.466 -2.689 -1.643 87 1HA GLY 13 2HA GLY 13 -8.928 -4.766 -1.753 88 2HA GLY 13 1HA GLY 13 -9.446 -4.199 -3.325 89 H CYS 14 H CYS 14 -6.745 -3.408 -4.175 90 HA CYS 14 HA CYS 14 -5.835 -6.062 -5.048 91 1HB CYS 14 2HB CYS 14 -4.889 -3.257 -5.683 92 2HB CYS 14 1HB CYS 14 -4.185 -4.691 -6.374 93 H LYS 15 H LYS 15 -4.412 -7.164 -3.942 94 HA LYS 15 HA LYS 15 -2.954 -6.025 -1.708 95 1HB LYS 15 2HB LYS 15 -3.086 -8.784 -2.982 96 2HB LYS 15 1HB LYS 15 -1.966 -8.432 -1.691 97 1HG LYS 15 2HG LYS 15 -3.748 -9.169 -0.423 98 2HG LYS 15 1HG LYS 15 -4.130 -7.464 -0.466 99 1HD LYS 15 2HD LYS 15 -5.504 -8.105 -2.658 100 2HD LYS 15 1HD LYS 15 -5.379 -9.740 -2.043 101 1HE LYS 15 2HE LYS 15 -6.690 -7.350 -0.687 102 2HE LYS 15 1HE LYS 15 -7.460 -8.832 -1.223 103 1HZ LYS 15 3HZ LYS 15 -5.800 -9.924 0.404 104 2HZ LYS 15 2HZ LYS 15 -5.732 -8.375 1.097 105 3HZ LYS 15 1HZ LYS 15 -7.216 -9.197 0.998 106 OH TYR 16 OH TYR 16 -1.379 0.517 -6.388 107 H TYR 16 H TYR 16 -1.415 -4.636 -2.261 108 HA TYR 16 HA TYR 16 0.281 -4.781 -4.545 109 1HB TYR 16 2HB TYR 16 0.316 -3.312 -1.894 110 2HB TYR 16 1HB TYR 16 1.820 -3.335 -2.806 111 HD1 TYR 16 HD1 TYR 16 -1.850 -2.820 -3.368 112 HD2 TYR 16 HD2 TYR 16 2.088 -1.668 -4.471 113 HE1 TYR 16 HE1 TYR 16 -2.773 -1.137 -4.874 114 HE2 TYR 16 HE2 TYR 16 1.173 0.023 -5.981 115 HH TYR 16 HH TYR 16 -1.267 1.383 -5.990 116 H PHE 17 H PHE 17 1.775 -6.204 -4.974 117 HA PHE 17 HA PHE 17 3.233 -7.600 -2.809 118 1HB PHE 17 2HB PHE 17 1.665 -9.202 -3.254 119 2HB PHE 17 1HB PHE 17 1.324 -8.615 -4.862 120 HD1 PHE 17 HD1 PHE 17 3.224 -9.024 -6.630 121 HD2 PHE 17 HD2 PHE 17 2.768 -11.263 -3.037 122 HE1 PHE 17 HE1 PHE 17 4.477 -10.859 -7.617 123 HE2 PHE 17 HE2 PHE 17 4.018 -13.101 -4.013 124 HZ PHE 17 HZ PHE 17 4.890 -12.906 -6.337 125 H SER 18 H SER 18 5.150 -8.588 -3.404 126 HA SER 18 HA SER 18 6.612 -7.153 -5.543 127 1HB SER 18 2HB SER 18 7.654 -6.780 -3.415 128 2HB SER 18 1HB SER 18 7.533 -8.482 -2.967 129 HG SER 18 HG SER 18 9.048 -8.993 -4.400 130 H ASP 19 H ASP 19 7.377 -8.137 -7.172 131 HA ASP 19 HA ASP 19 6.726 -10.601 -8.188 132 1HB ASP 19 2HB ASP 19 8.873 -10.297 -9.633 133 2HB ASP 19 1HB ASP 19 7.639 -9.065 -9.705 134 H ASP 20 H ASP 20 9.145 -10.094 -5.781 135 HA ASP 20 HA ASP 20 10.903 -12.245 -6.259 136 1HB ASP 20 2HB ASP 20 11.595 -11.958 -3.988 137 2HB ASP 20 1HB ASP 20 10.974 -10.377 -4.427 138 H GLY 21 H GLY 21 7.691 -12.190 -5.044 139 1HA GLY 21 2HA GLY 21 6.299 -14.215 -5.392 140 2HA GLY 21 1HA GLY 21 7.635 -15.161 -4.730 141 H THR 22 H THR 22 6.716 -11.994 -3.497 142 HA THR 22 HA THR 22 5.339 -13.218 -1.187 143 HB THR 22 HB THR 22 7.809 -11.464 -0.988 144 HG1 THR 22 HG1 THR 22 7.163 -14.182 -0.557 145 1HG2 THR 22 1HG2 THR 22 5.921 -12.685 1.120 146 2HG2 THR 22 3HG2 THR 22 7.574 -12.246 1.520 147 3HG2 THR 22 2HG2 THR 22 6.438 -11.009 1.022 148 H PHE 23 H PHE 23 3.925 -11.984 -0.195 149 HA PHE 23 HA PHE 23 2.830 -9.689 -1.534 150 1HB PHE 23 2HB PHE 23 1.331 -11.151 -0.468 151 2HB PHE 23 1HB PHE 23 2.327 -11.305 0.947 152 HD1 PHE 23 HD1 PHE 23 2.316 -9.506 2.693 153 HD2 PHE 23 HD2 PHE 23 -0.272 -9.327 -0.685 154 HE1 PHE 23 HE1 PHE 23 0.952 -7.812 3.828 155 HE2 PHE 23 HE2 PHE 23 -1.638 -7.631 0.456 156 HZ PHE 23 HZ PHE 23 -1.028 -6.876 2.712 157 H VAL 24 H VAL 24 2.753 -7.530 -0.788 158 HA VAL 24 HA VAL 24 4.960 -6.759 1.066 159 HB VAL 24 HB VAL 24 3.769 -5.395 -1.393 160 1HG1 VAL 24 3HG1 VAL 24 5.767 -4.324 0.622 161 2HG1 VAL 24 2HG1 VAL 24 5.580 -3.669 -1.000 162 3HG1 VAL 24 1HG1 VAL 24 4.240 -3.597 0.130 163 1HG2 VAL 24 2HG2 VAL 24 5.447 -7.267 -1.725 164 2HG2 VAL 24 1HG2 VAL 24 5.988 -5.718 -2.343 165 3HG2 VAL 24 3HG2 VAL 24 6.614 -6.322 -0.816 166 H CYS 25 H CYS 25 1.796 -5.691 -0.065 167 HA CYS 25 HA CYS 25 0.774 -5.197 2.592 168 1HB CYS 25 2HB CYS 25 1.331 -3.136 2.932 169 2HB CYS 25 1HB CYS 25 2.225 -3.087 1.435 170 H GLU 26 H GLU 26 -1.285 -3.854 2.395 171 HA GLU 26 HA GLU 26 -2.879 -4.900 0.094 172 1HB GLU 26 2HB GLU 26 -3.480 -4.973 2.780 173 2HB GLU 26 1HB GLU 26 -4.263 -3.482 2.355 174 1HG GLU 26 2HG GLU 26 -4.839 -6.232 1.201 175 2HG GLU 26 1HG GLU 26 -5.933 -5.179 2.067 176 H GLY 27 H GLY 27 -3.356 -3.483 -1.490 177 1HA GLY 27 2HA GLY 27 -2.555 -0.755 -1.482 178 2HA GLY 27 1HA GLY 27 -3.722 -1.476 -2.613 179 H GLU 28 H GLU 28 -3.331 0.476 0.148 180 HA GLU 28 HA GLU 28 -6.162 0.364 0.950 181 1HB GLU 28 2HB GLU 28 -3.958 0.482 2.450 182 2HB GLU 28 1HB GLU 28 -4.207 2.203 2.276 183 1HG GLU 28 2HG GLU 28 -6.704 1.665 2.999 184 2HG GLU 28 1HG GLU 28 -6.036 0.139 3.548 185 H SER 29 H SER 29 -4.518 2.452 -1.217 186 HA SER 29 HA SER 29 -6.020 4.844 -0.424 187 1HB SER 29 2HB SER 29 -4.284 5.778 -1.622 188 2HB SER 29 1HB SER 29 -3.858 4.213 -2.286 189 HG SER 29 HG SER 29 -4.994 4.571 -3.975 190 H ASP 30 H ASP 30 -7.983 5.447 -1.078 191 HA ASP 30 HA ASP 30 -9.446 3.684 -2.950 192 1HB ASP 30 2HB ASP 30 -10.346 4.457 -0.605 193 2HB ASP 30 1HB ASP 30 -10.636 5.993 -1.392 194 HA PRO 31 HA PRO 31 -8.827 6.668 -6.233 195 1HB PRO 31 2HB PRO 31 -11.458 6.054 -7.363 196 2HB PRO 31 1HB PRO 31 -9.862 5.691 -8.007 197 1HG PRO 31 2HG PRO 31 -11.693 3.860 -6.749 198 2HG PRO 31 1HG PRO 31 -10.078 3.505 -7.341 199 1HD PRO 31 2HD PRO 31 -10.941 3.661 -4.597 200 2HD PRO 31 1HD PRO 31 -9.298 3.364 -5.183 201 NH1 ARG 32 NH2 ARG 32 -17.613 8.362 -5.953 202 NH2 ARG 32 NH1 ARG 32 -17.056 8.625 -8.152 203 H ARG 32 H ARG 32 -11.672 6.620 -4.244 204 HA ARG 32 HA ARG 32 -12.535 9.305 -5.012 205 1HB ARG 32 2HB ARG 32 -13.547 7.515 -2.770 206 2HB ARG 32 1HB ARG 32 -14.361 8.920 -3.422 207 1HG ARG 32 2HG ARG 32 -13.789 6.320 -4.920 208 2HG ARG 32 1HG ARG 32 -15.351 6.881 -4.366 209 1HD ARG 32 2HD ARG 32 -14.744 9.029 -5.877 210 2HD ARG 32 1HD ARG 32 -13.704 7.864 -6.690 211 HE ARG 32 HE ARG 32 -15.729 6.486 -7.115 212 1HH1 ARG 32 1HH2 ARG 32 -17.398 7.974 -5.057 213 2HH1 ARG 32 2HH2 ARG 32 -18.434 8.920 -6.074 214 1HH2 ARG 32 2HH1 ARG 32 -16.426 8.433 -8.905 215 2HH2 ARG 32 1HH1 ARG 32 -17.867 9.188 -8.310 216 H ASN 33 H ASN 33 -10.791 7.844 -2.276 217 HA ASN 33 HA ASN 33 -10.868 10.415 -0.852 218 1HB ASN 33 2HB ASN 33 -9.828 9.238 1.007 219 2HB ASN 33 1HB ASN 33 -11.137 8.267 0.380 220 1HD2 ASN 33 2HD2 ASN 33 -8.799 5.637 0.720 221 2HD2 ASN 33 1HD2 ASN 33 -10.136 6.412 1.421 222 HA PRO 34 HA PRO 34 -6.756 11.589 -2.192 223 1HB PRO 34 2HB PRO 34 -6.210 13.546 -0.317 224 2HB PRO 34 1HB PRO 34 -7.328 13.753 -1.655 225 1HG PRO 34 2HG PRO 34 -7.944 13.288 1.239 226 2HG PRO 34 1HG PRO 34 -8.886 14.152 0.031 227 1HD PRO 34 2HD PRO 34 -9.352 11.453 0.917 228 2HD PRO 34 1HD PRO 34 -10.113 12.277 -0.456 229 H LYS 35 H LYS 35 -6.563 9.159 -1.000 230 HA LYS 35 HA LYS 35 -4.862 9.192 1.358 231 1HB LYS 35 2HB LYS 35 -5.797 7.096 -0.602 232 2HB LYS 35 1HB LYS 35 -4.464 6.697 0.461 233 1HG LYS 35 2HG LYS 35 -6.969 7.910 1.644 234 2HG LYS 35 1HG LYS 35 -6.941 6.206 1.223 235 1HD LYS 35 2HD LYS 35 -5.071 5.765 2.685 236 2HD LYS 35 1HD LYS 35 -4.830 7.476 3.000 237 1HE LYS 35 2HE LYS 35 -6.954 7.634 4.179 238 2HE LYS 35 1HE LYS 35 -7.408 6.006 3.691 239 1HZ LYS 35 3HZ LYS 35 -4.997 6.564 5.301 240 2HZ LYS 35 2HZ LYS 35 -6.519 6.257 5.992 241 3HZ LYS 35 1HZ LYS 35 -5.769 5.077 5.029 242 H ALA 36 H ALA 36 -3.117 10.438 0.970 243 HA ALA 36 HA ALA 36 -1.036 9.337 -0.853 244 1HB ALA 36 2HB ALA 36 -2.109 11.243 -2.027 245 2HB ALA 36 1HB ALA 36 -1.800 12.281 -0.645 246 3HB ALA 36 3HB ALA 36 -0.458 11.645 -1.586 247 H CYS 37 H CYS 37 1.062 9.883 -0.311 248 HA CYS 37 HA CYS 37 1.644 11.108 2.318 249 1HB CYS 37 2HB CYS 37 2.710 8.365 1.548 250 2HB CYS 37 1HB CYS 37 2.900 9.153 3.081 251 HA PRO 38 HA PRO 38 5.183 12.637 0.137 252 1HB PRO 38 2HB PRO 38 7.186 12.078 2.146 253 2HB PRO 38 1HB PRO 38 6.412 13.608 1.772 254 1HG PRO 38 2HG PRO 38 5.945 11.905 4.064 255 2HG PRO 38 1HG PRO 38 5.194 13.452 3.710 256 1HD PRO 38 2HD PRO 38 3.997 10.827 3.544 257 2HD PRO 38 1HD PRO 38 3.228 12.383 3.190 258 NH1 ARG 39 NH2 ARG 39 6.918 6.373 5.475 259 NH2 ARG 39 NH1 ARG 39 7.283 8.382 6.496 260 H ARG 39 H ARG 39 5.055 9.417 1.139 261 HA ARG 39 HA ARG 39 7.219 8.640 -0.777 262 1HB ARG 39 2HB ARG 39 7.484 6.591 0.770 263 2HB ARG 39 1HB ARG 39 8.108 8.109 1.361 264 1HG ARG 39 2HG ARG 39 5.246 7.436 2.078 265 2HG ARG 39 1HG ARG 39 6.509 6.507 2.853 266 1HD ARG 39 2HD ARG 39 7.602 8.814 3.442 267 2HD ARG 39 1HD ARG 39 6.051 9.511 2.992 268 HE ARG 39 HE ARG 39 5.042 8.453 4.877 269 1HH1 ARG 39 1HH2 ARG 39 6.481 5.853 4.740 270 2HH1 ARG 39 2HH2 ARG 39 7.494 5.906 6.145 271 1HH2 ARG 39 2HH1 ARG 39 7.119 9.368 6.529 272 2HH2 ARG 39 1HH1 ARG 39 7.865 7.947 7.183 273 H ASN 40 H ASN 40 5.416 8.705 -2.263 274 HA ASN 40 HA ASN 40 3.615 6.316 -2.156 275 1HB ASN 40 2HB ASN 40 3.503 8.930 -3.731 276 2HB ASN 40 1HB ASN 40 2.399 7.597 -4.027 277 1HD2 ASN 40 2HD2 ASN 40 1.621 8.378 -0.228 278 2HD2 ASN 40 1HD2 ASN 40 2.861 7.352 -0.759 279 H CYS 41 H CYS 41 6.257 5.924 -2.616 280 HA CYS 41 HA CYS 41 6.235 4.746 -5.321 281 1HB CYS 41 2HB CYS 41 8.351 6.690 -4.309 282 2HB CYS 41 1HB CYS 41 8.602 5.632 -5.679 283 H ASP 42 H ASP 42 7.153 2.794 -5.337 284 HA ASP 42 HA ASP 42 9.191 2.010 -3.406 285 1HB ASP 42 2HB ASP 42 6.713 1.755 -2.358 286 2HB ASP 42 1HB ASP 42 6.731 0.259 -3.262 287 HA PRO 43 HA PRO 43 9.733 -0.186 -7.380 288 1HB PRO 43 2HB PRO 43 12.452 -0.733 -6.445 289 2HB PRO 43 1HB PRO 43 11.937 0.210 -7.831 290 1HG PRO 43 2HG PRO 43 12.994 1.233 -5.405 291 2HG PRO 43 1HG PRO 43 12.232 2.176 -6.677 292 1HD PRO 43 2HD PRO 43 11.165 1.475 -4.032 293 2HD PRO 43 1HD PRO 43 10.532 2.649 -5.202 294 NH1 ARG 44 NH2 ARG 44 7.916 -2.403 0.023 295 NH2 ARG 44 NH1 ARG 44 10.070 -1.716 0.316 296 H ARG 44 H ARG 44 9.989 -1.234 -4.125 297 HA ARG 44 HA ARG 44 10.772 -3.932 -4.484 298 1HB ARG 44 2HB ARG 44 10.505 -2.579 -2.321 299 2HB ARG 44 1HB ARG 44 8.786 -2.922 -2.430 300 1HG ARG 44 2HG ARG 44 9.048 -5.188 -1.953 301 2HG ARG 44 1HG ARG 44 10.669 -5.262 -2.617 302 1HD ARG 44 2HD ARG 44 10.908 -5.432 -0.218 303 2HD ARG 44 1HD ARG 44 11.443 -3.813 -0.633 304 HE ARG 44 HE ARG 44 9.142 -4.489 0.989 305 1HH1 ARG 44 1HH2 ARG 44 7.260 -3.153 -0.050 306 2HH1 ARG 44 2HH2 ARG 44 7.605 -1.456 -0.052 307 1HH2 ARG 44 2HH1 ARG 44 11.032 -1.947 0.465 308 2HH2 ARG 44 1HH1 ARG 44 9.791 -0.759 0.242 309 H ILE 45 H ILE 45 7.639 -2.342 -4.826 310 HA ILE 45 HA ILE 45 6.206 -4.870 -5.121 311 HB ILE 45 HB ILE 45 5.497 -1.935 -5.413 312 1HG1 ILE 45 2HG1 ILE 45 3.752 -3.789 -3.889 313 2HG1 ILE 45 1HG1 ILE 45 5.408 -3.842 -3.342 314 1HG2 ILE 45 2HG2 ILE 45 3.702 -4.281 -6.253 315 2HG2 ILE 45 1HG2 ILE 45 3.117 -2.654 -5.997 316 3HG2 ILE 45 3HG2 ILE 45 4.247 -2.974 -7.290 317 1HD1 ILE 45 3HD1 ILE 45 4.134 -1.129 -3.745 318 2HD1 ILE 45 2HD1 ILE 45 3.780 -2.047 -2.292 319 3HD1 ILE 45 1HD1 ILE 45 5.435 -1.599 -2.661 320 H ALA 46 H ALA 46 5.192 -5.540 -6.916 321 HA ALA 46 HA ALA 46 6.393 -4.792 -9.549 322 1HB ALA 46 3HB ALA 46 7.318 -6.902 -8.565 323 2HB ALA 46 2HB ALA 46 5.711 -7.599 -8.605 324 3HB ALA 46 1HB ALA 46 6.517 -7.159 -10.108 325 OH TYR 47 OH TYR 47 6.329 -9.714 -12.188 326 H TYR 47 H TYR 47 3.685 -6.266 -7.846 327 HA TYR 47 HA TYR 47 1.806 -5.111 -9.805 328 1HB TYR 47 2HB TYR 47 1.207 -8.007 -9.300 329 2HB TYR 47 1HB TYR 47 0.989 -7.066 -10.758 330 HD1 TYR 47 HD1 TYR 47 2.889 -6.781 -12.356 331 HD2 TYR 47 HD2 TYR 47 3.255 -9.248 -8.905 332 HE1 TYR 47 HE1 TYR 47 4.886 -7.824 -13.311 333 HE2 TYR 47 HE2 TYR 47 5.251 -10.291 -9.864 334 HH TYR 47 HH TYR 47 6.141 -9.936 -13.103 335 H GLY 48 H GLY 48 -0.481 -5.899 -9.212 336 1HA GLY 48 2HA GLY 48 -0.841 -5.837 -6.233 337 2HA GLY 48 1HA GLY 48 -1.840 -4.884 -7.336 338 H ILE 49 H ILE 49 -1.487 -7.877 -5.790 339 HA ILE 49 HA ILE 49 -3.030 -9.470 -7.689 340 HB ILE 49 HB ILE 49 -2.327 -10.057 -4.769 341 1HG1 ILE 49 2HG1 ILE 49 -0.199 -9.736 -5.838 342 2HG1 ILE 49 1HG1 ILE 49 -0.440 -11.460 -5.756 343 1HG2 ILE 49 3HG2 ILE 49 -3.246 -11.845 -7.054 344 2HG2 ILE 49 2HG2 ILE 49 -2.563 -12.469 -5.561 345 3HG2 ILE 49 1HG2 ILE 49 -4.060 -11.559 -5.527 346 1HD1 ILE 49 1HD1 ILE 49 -1.356 -11.286 -8.186 347 2HD1 ILE 49 3HD1 ILE 49 -0.672 -9.665 -8.192 348 3HD1 ILE 49 2HD1 ILE 49 0.368 -11.059 -7.960 349 H CYS 50 H CYS 50 -4.936 -8.444 -7.987 350 HA CYS 50 HA CYS 50 -6.669 -7.772 -5.694 351 1HB CYS 50 2HB CYS 50 -7.641 -7.603 -8.521 352 2HB CYS 50 1HB CYS 50 -7.940 -6.528 -7.188 353 HA PRO 51 HA PRO 51 -8.883 -11.618 -5.887 354 1HB PRO 51 2HB PRO 51 -11.463 -10.575 -5.215 355 2HB PRO 51 1HB PRO 51 -10.286 -11.287 -4.124 356 1HG PRO 51 2HG PRO 51 -10.988 -8.456 -4.440 357 2HG PRO 51 1HG PRO 51 -10.013 -9.207 -3.186 358 1HD PRO 51 2HD PRO 51 -9.055 -7.596 -5.359 359 2HD PRO 51 1HD PRO 51 -8.073 -8.504 -4.193 360 H LEU 52 H LEU 52 -10.842 -8.946 -7.063 361 HA LEU 52 HA LEU 52 -10.963 -9.985 -9.786 362 1HB LEU 52 2HB LEU 52 -13.480 -10.192 -9.790 363 2HB LEU 52 1HB LEU 52 -12.675 -11.405 -8.831 364 HG LEU 52 HG LEU 52 -13.100 -9.394 -6.918 365 1HD1 LEU 52 1HD1 LEU 52 -15.437 -9.383 -8.871 366 2HD1 LEU 52 3HD1 LEU 52 -15.544 -8.792 -7.222 367 3HD1 LEU 52 2HD1 LEU 52 -14.468 -8.009 -8.360 368 1HD2 LEU 52 1HD2 LEU 52 -14.963 -11.695 -7.633 369 2HD2 LEU 52 3HD2 LEU 52 -13.535 -11.814 -6.617 370 3HD2 LEU 52 2HD2 LEU 52 -14.912 -10.866 -6.085 371 H ALA 53 H ALA 53 -12.141 -8.580 -11.222 372 HA ALA 53 HA ALA 53 -11.636 -5.799 -10.674 373 1HB ALA 53 1HB ALA 53 -13.161 -7.151 -12.942 374 2HB ALA 53 3HB ALA 53 -12.717 -5.450 -12.924 375 3HB ALA 53 2HB ALA 53 -11.468 -6.685 -12.950 Start of MODEL 14 Raw file had 375 H/Q atoms Start of MODEL 14 1 1H ASP 1 2H ASP 1 11.113 1.115 -15.352 2 2H ASP 1 1H ASP 1 12.425 0.176 -14.823 3 3H ASP 1 3H ASP 1 10.974 0.182 -13.939 4 HA ASP 1 HA ASP 1 12.608 1.529 -12.831 5 1HB ASP 1 2HB ASP 1 13.590 3.486 -13.939 6 2HB ASP 1 1HB ASP 1 13.877 2.091 -14.962 7 NH1 ARG 2 NH2 ARG 2 7.466 7.153 -17.913 8 NH2 ARG 2 NH1 ARG 2 7.605 8.891 -16.439 9 H ARG 2 H ARG 2 9.918 2.242 -14.886 10 HA ARG 2 HA ARG 2 8.990 4.565 -13.360 11 1HB ARG 2 2HB ARG 2 7.551 2.900 -15.474 12 2HB ARG 2 1HB ARG 2 7.045 4.476 -14.908 13 1HG ARG 2 2HG ARG 2 9.702 3.927 -16.318 14 2HG ARG 2 1HG ARG 2 8.270 4.528 -17.113 15 1HD ARG 2 2HD ARG 2 9.656 5.990 -14.813 16 2HD ARG 2 1HD ARG 2 9.863 6.372 -16.513 17 HE ARG 2 HE ARG 2 7.316 6.691 -14.988 18 1HH1 ARG 2 1HH2 ARG 2 7.519 6.170 -18.084 19 2HH1 ARG 2 2HH2 ARG 2 7.260 7.782 -18.662 20 1HH2 ARG 2 2HH1 ARG 2 7.762 9.213 -15.505 21 2HH2 ARG 2 1HH1 ARG 2 7.402 9.546 -17.167 22 H ILE 3 H ILE 3 9.340 1.935 -12.020 23 HA ILE 3 HA ILE 3 6.650 1.119 -11.223 24 HB ILE 3 HB ILE 3 8.482 -0.520 -11.637 25 1HG1 ILE 3 2HG1 ILE 3 8.315 -1.914 -9.642 26 2HG1 ILE 3 1HG1 ILE 3 7.783 -0.573 -8.660 27 1HG2 ILE 3 3HG2 ILE 3 9.951 0.974 -9.430 28 2HG2 ILE 3 2HG2 ILE 3 10.397 -0.641 -9.948 29 3HG2 ILE 3 1HG2 ILE 3 10.465 0.693 -11.077 30 1HD1 ILE 3 1HD1 ILE 3 6.294 -1.589 -11.114 31 2HD1 ILE 3 3HD1 ILE 3 5.912 -2.054 -9.462 32 3HD1 ILE 3 2HD1 ILE 3 5.713 -0.387 -9.972 33 H CYS 4 H CYS 4 6.900 3.714 -10.663 34 HA CYS 4 HA CYS 4 7.813 4.115 -7.911 35 1HB CYS 4 2HB CYS 4 6.850 5.836 -10.155 36 2HB CYS 4 1HB CYS 4 6.616 6.472 -8.544 37 H THR 5 H THR 5 5.972 2.207 -7.959 38 HA THR 5 HA THR 5 3.330 3.207 -7.175 39 HB THR 5 HB THR 5 3.139 0.552 -6.609 40 HG1 THR 5 HG1 THR 5 4.746 -0.492 -7.908 41 1HG2 THR 5 3HG2 THR 5 3.683 1.575 -9.454 42 2HG2 THR 5 2HG2 THR 5 2.866 0.068 -9.065 43 3HG2 THR 5 1HG2 THR 5 2.107 1.601 -8.672 44 H ASN 6 H ASN 6 2.455 2.319 -5.051 45 HA ASN 6 HA ASN 6 4.378 1.917 -2.896 46 1HB ASN 6 2HB ASN 6 3.494 4.056 -1.655 47 2HB ASN 6 1HB ASN 6 4.698 4.261 -2.900 48 1HD2 ASN 6 2HD2 ASN 6 1.399 6.372 -3.250 49 2HD2 ASN 6 1HD2 ASN 6 2.015 5.723 -1.806 50 H CYS 7 H CYS 7 3.487 1.168 -1.031 51 HA CYS 7 HA CYS 7 1.072 -0.237 -1.151 52 1HB CYS 7 2HB CYS 7 2.660 -0.986 0.432 53 2HB CYS 7 1HB CYS 7 2.893 0.614 1.074 54 H CYS 8 H CYS 8 1.567 3.030 -0.427 55 HA CYS 8 HA CYS 8 -0.834 3.469 1.127 56 1HB CYS 8 2HB CYS 8 0.881 5.021 1.378 57 2HB CYS 8 1HB CYS 8 1.223 5.087 -0.306 58 H ALA 9 H ALA 9 0.077 4.614 -2.041 59 HA ALA 9 HA ALA 9 -2.424 5.321 -3.054 60 1HB ALA 9 3HB ALA 9 0.102 4.438 -4.479 61 2HB ALA 9 2HB ALA 9 -1.271 5.155 -5.311 62 3HB ALA 9 1HB ALA 9 -0.402 6.076 -4.099 63 H GLY 10 H GLY 10 -0.882 2.694 -4.798 64 1HA GLY 10 2HA GLY 10 -1.937 1.033 -6.091 65 2HA GLY 10 1HA GLY 10 -2.312 0.426 -4.508 66 H THR 11 H THR 11 -4.316 0.188 -3.928 67 HA THR 11 HA THR 11 -6.602 1.669 -4.617 68 HB THR 11 HB THR 11 -7.577 -0.463 -6.138 69 HG1 THR 11 HG1 THR 11 -5.065 -0.921 -6.014 70 1HG2 THR 11 1HG2 THR 11 -6.937 2.253 -6.762 71 2HG2 THR 11 3HG2 THR 11 -6.139 1.291 -7.993 72 3HG2 THR 11 2HG2 THR 11 -7.864 1.138 -7.743 73 H LYS 12 H LYS 12 -7.911 1.236 -3.006 74 HA LYS 12 HA LYS 12 -7.577 -0.892 -1.200 75 1HB LYS 12 2HB LYS 12 -8.839 1.269 -0.838 76 2HB LYS 12 1HB LYS 12 -10.183 0.581 -1.723 77 1HG LYS 12 2HG LYS 12 -9.149 -1.187 0.456 78 2HG LYS 12 1HG LYS 12 -9.672 0.372 1.037 79 1HD LYS 12 2HD LYS 12 -11.749 -0.562 1.101 80 2HD LYS 12 1HD LYS 12 -11.782 -0.201 -0.603 81 1HE LYS 12 2HE LYS 12 -10.459 -2.715 -0.427 82 2HE LYS 12 1HE LYS 12 -11.809 -2.795 0.692 83 1HZ LYS 12 2HZ LYS 12 -13.040 -1.676 -1.299 84 2HZ LYS 12 1HZ LYS 12 -11.804 -2.411 -2.195 85 3HZ LYS 12 3HZ LYS 12 -12.830 -3.366 -1.233 86 H GLY 13 H GLY 13 -7.571 -2.873 -1.833 87 1HA GLY 13 2HA GLY 13 -9.431 -4.696 -2.083 88 2HA GLY 13 1HA GLY 13 -9.657 -3.951 -3.667 89 H CYS 14 H CYS 14 -6.756 -3.350 -3.913 90 HA CYS 14 HA CYS 14 -5.890 -6.039 -4.831 91 1HB CYS 14 2HB CYS 14 -4.667 -3.318 -5.352 92 2HB CYS 14 1HB CYS 14 -4.247 -4.815 -6.140 93 H LYS 15 H LYS 15 -4.421 -7.145 -3.676 94 HA LYS 15 HA LYS 15 -3.186 -5.879 -1.344 95 1HB LYS 15 2HB LYS 15 -2.343 -8.145 -0.848 96 2HB LYS 15 1HB LYS 15 -4.063 -8.162 -1.153 97 1HG LYS 15 2HG LYS 15 -2.986 -8.617 -3.689 98 2HG LYS 15 1HG LYS 15 -1.851 -9.447 -2.656 99 1HD LYS 15 2HD LYS 15 -4.869 -9.855 -2.482 100 2HD LYS 15 1HD LYS 15 -3.820 -10.850 -3.472 101 1HE LYS 15 2HE LYS 15 -2.487 -11.448 -1.424 102 2HE LYS 15 1HE LYS 15 -3.611 -10.510 -0.448 103 1HZ LYS 15 3HZ LYS 15 -5.020 -12.300 -2.112 104 2HZ LYS 15 2HZ LYS 15 -3.844 -13.138 -1.218 105 3HZ LYS 15 1HZ LYS 15 -5.003 -12.188 -0.418 106 OH TYR 16 OH TYR 16 -2.426 0.858 -2.207 107 H TYR 16 H TYR 16 -1.442 -4.712 -1.565 108 HA TYR 16 HA TYR 16 0.296 -4.594 -3.791 109 1HB TYR 16 2HB TYR 16 0.990 -3.992 -0.891 110 2HB TYR 16 1HB TYR 16 1.897 -3.459 -2.290 111 HD1 TYR 16 HD1 TYR 16 -1.187 -3.034 -0.379 112 HD2 TYR 16 HD2 TYR 16 1.036 -1.672 -3.739 113 HE1 TYR 16 HE1 TYR 16 -2.596 -1.031 -0.518 114 HE2 TYR 16 HE2 TYR 16 -0.378 0.307 -3.867 115 HH TYR 16 HH TYR 16 -1.867 1.637 -2.213 116 H PHE 17 H PHE 17 1.943 -5.856 -4.441 117 HA PHE 17 HA PHE 17 3.276 -7.657 -2.535 118 1HB PHE 17 2HB PHE 17 1.604 -9.071 -3.115 119 2HB PHE 17 1HB PHE 17 1.342 -8.396 -4.707 120 HD1 PHE 17 HD1 PHE 17 3.346 -8.847 -6.421 121 HD2 PHE 17 HD2 PHE 17 2.546 -11.146 -2.926 122 HE1 PHE 17 HE1 PHE 17 4.541 -10.736 -7.385 123 HE2 PHE 17 HE2 PHE 17 3.733 -13.034 -3.875 124 HZ PHE 17 HZ PHE 17 4.743 -12.838 -6.143 125 H SER 18 H SER 18 5.137 -8.553 -3.261 126 HA SER 18 HA SER 18 6.563 -6.990 -5.342 127 1HB SER 18 2HB SER 18 7.540 -6.610 -3.189 128 2HB SER 18 1HB SER 18 7.573 -8.338 -2.810 129 HG SER 18 HG SER 18 9.211 -8.575 -4.025 130 H ASP 19 H ASP 19 7.434 -7.838 -6.897 131 HA ASP 19 HA ASP 19 6.906 -10.073 -8.288 132 1HB ASP 19 2HB ASP 19 9.280 -9.641 -9.360 133 2HB ASP 19 1HB ASP 19 8.045 -8.410 -9.468 134 H ASP 20 H ASP 20 9.383 -10.081 -5.799 135 HA ASP 20 HA ASP 20 10.787 -12.412 -6.640 136 1HB ASP 20 2HB ASP 20 11.603 -12.577 -4.341 137 2HB ASP 20 1HB ASP 20 11.521 -10.878 -4.778 138 H GLY 21 H GLY 21 7.728 -12.084 -5.045 139 1HA GLY 21 2HA GLY 21 6.160 -14.023 -5.428 140 2HA GLY 21 1HA GLY 21 7.460 -15.060 -4.860 141 H THR 22 H THR 22 6.599 -11.893 -3.543 142 HA THR 22 HA THR 22 5.426 -13.195 -1.150 143 HB THR 22 HB THR 22 7.878 -11.407 -1.148 144 HG1 THR 22 HG1 THR 22 8.603 -13.339 -1.288 145 1HG2 THR 22 3HG2 THR 22 6.041 -12.377 1.115 146 2HG2 THR 22 2HG2 THR 22 7.756 -12.156 1.419 147 3HG2 THR 22 1HG2 THR 22 6.774 -10.789 0.928 148 H PHE 23 H PHE 23 3.998 -12.046 -0.046 149 HA PHE 23 HA PHE 23 2.739 -9.755 -1.260 150 1HB PHE 23 2HB PHE 23 1.360 -11.313 -0.137 151 2HB PHE 23 1HB PHE 23 2.436 -11.430 1.220 152 HD1 PHE 23 HD1 PHE 23 2.572 -9.367 2.834 153 HD2 PHE 23 HD2 PHE 23 -0.530 -9.837 -0.060 154 HE1 PHE 23 HE1 PHE 23 1.178 -7.780 4.065 155 HE2 PHE 23 HE2 PHE 23 -1.917 -8.245 1.190 156 HZ PHE 23 HZ PHE 23 -1.079 -7.210 3.245 157 H VAL 24 H VAL 24 2.600 -7.640 -0.377 158 HA VAL 24 HA VAL 24 4.864 -6.855 1.405 159 HB VAL 24 HB VAL 24 3.650 -5.432 -1.011 160 1HG1 VAL 24 3HG1 VAL 24 5.763 -4.508 0.976 161 2HG1 VAL 24 2HG1 VAL 24 5.576 -3.800 -0.618 162 3HG1 VAL 24 1HG1 VAL 24 4.266 -3.689 0.543 163 1HG2 VAL 24 3HG2 VAL 24 5.242 -7.357 -1.458 164 2HG2 VAL 24 2HG2 VAL 24 5.856 -5.814 -2.017 165 3HG2 VAL 24 1HG2 VAL 24 6.464 -6.513 -0.526 166 H CYS 25 H CYS 25 1.610 -5.959 0.342 167 HA CYS 25 HA CYS 25 0.691 -5.424 3.025 168 1HB CYS 25 2HB CYS 25 1.127 -3.317 3.309 169 2HB CYS 25 1HB CYS 25 2.120 -3.338 1.885 170 H GLU 26 H GLU 26 -1.477 -3.981 2.761 171 HA GLU 26 HA GLU 26 -3.009 -5.284 0.560 172 1HB GLU 26 2HB GLU 26 -3.586 -4.720 3.370 173 2HB GLU 26 1HB GLU 26 -4.944 -4.455 2.327 174 1HG GLU 26 2HG GLU 26 -3.383 -7.066 2.286 175 2HG GLU 26 1HG GLU 26 -4.837 -6.820 3.226 176 H GLY 27 H GLY 27 -4.534 -4.295 -0.571 177 1HA GLY 27 2HA GLY 27 -4.234 -1.713 -1.545 178 2HA GLY 27 1HA GLY 27 -5.732 -2.618 -1.617 179 H GLU 28 H GLU 28 -4.291 0.074 -0.392 180 HA GLU 28 HA GLU 28 -6.298 0.385 1.767 181 1HB GLU 28 2HB GLU 28 -3.474 1.001 1.604 182 2HB GLU 28 1HB GLU 28 -4.337 2.488 1.918 183 1HG GLU 28 2HG GLU 28 -5.622 0.853 3.706 184 2HG GLU 28 1HG GLU 28 -4.078 0.032 3.623 185 H SER 29 H SER 29 -5.159 2.269 -1.072 186 HA SER 29 HA SER 29 -6.873 4.483 -0.304 187 1HB SER 29 2HB SER 29 -4.743 4.625 -1.764 188 2HB SER 29 1HB SER 29 -5.790 4.175 -3.111 189 HG SER 29 HG SER 29 -6.964 6.027 -1.474 190 H ASP 30 H ASP 30 -8.962 3.915 -0.141 191 HA ASP 30 HA ASP 30 -10.390 2.664 -2.400 192 1HB ASP 30 2HB ASP 30 -11.096 2.190 -0.003 193 2HB ASP 30 1HB ASP 30 -11.500 3.886 0.182 194 HA PRO 31 HA PRO 31 -10.250 6.633 -4.268 195 1HB PRO 31 2HB PRO 31 -12.536 6.320 -6.005 196 2HB PRO 31 1HB PRO 31 -10.844 6.061 -6.383 197 1HG PRO 31 2HG PRO 31 -12.924 4.058 -5.888 198 2HG PRO 31 1HG PRO 31 -11.309 3.820 -6.540 199 1HD PRO 31 2HD PRO 31 -12.196 3.092 -3.926 200 2HD PRO 31 1HD PRO 31 -10.520 3.094 -4.504 201 NH1 ARG 32 NH1 ARG 32 -16.292 6.741 -4.425 202 NH2 ARG 32 NH2 ARG 32 -18.203 6.358 -3.224 203 H ARG 32 H ARG 32 -10.740 7.721 -2.415 204 HA ARG 32 HA ARG 32 -12.663 9.701 -2.408 205 1HB ARG 32 2HB ARG 32 -13.768 7.139 -1.404 206 2HB ARG 32 1HB ARG 32 -13.821 8.362 -0.159 207 1HG ARG 32 2HG ARG 32 -15.051 9.889 -1.552 208 2HG ARG 32 1HG ARG 32 -14.867 8.864 -2.962 209 1HD ARG 32 2HD ARG 32 -16.286 7.927 -0.424 210 2HD ARG 32 1HD ARG 32 -17.134 8.654 -1.784 211 HE ARG 32 HE ARG 32 -15.721 6.030 -1.830 212 1HH1 ARG 32 2HH1 ARG 32 -15.314 6.937 -4.395 213 2HH1 ARG 32 1HH1 ARG 32 -16.771 6.639 -5.296 214 1HH2 ARG 32 1HH2 ARG 32 -18.648 6.276 -2.334 215 2HH2 ARG 32 2HH2 ARG 32 -18.735 6.239 -4.062 216 H ASN 33 H ASN 33 -10.806 7.454 -0.493 217 HA ASN 33 HA ASN 33 -10.394 9.364 1.677 218 1HB ASN 33 2HB ASN 33 -9.187 7.535 2.777 219 2HB ASN 33 1HB ASN 33 -10.726 6.979 2.169 220 1HD2 ASN 33 2HD2 ASN 33 -8.625 4.220 1.317 221 2HD2 ASN 33 1HD2 ASN 33 -9.560 4.890 2.557 222 HA PRO 34 HA PRO 34 -6.450 10.773 0.167 223 1HB PRO 34 2HB PRO 34 -5.441 11.905 2.491 224 2HB PRO 34 1HB PRO 34 -6.729 12.621 1.535 225 1HG PRO 34 2HG PRO 34 -6.930 11.152 4.136 226 2HG PRO 34 1HG PRO 34 -7.968 12.418 3.494 227 1HD PRO 34 2HD PRO 34 -8.521 9.591 3.440 228 2HD PRO 34 1HD PRO 34 -9.415 10.878 2.609 229 H LYS 35 H LYS 35 -6.470 8.063 0.613 230 HA LYS 35 HA LYS 35 -3.961 7.460 2.108 231 1HB LYS 35 2HB LYS 35 -6.385 5.906 1.236 232 2HB LYS 35 1HB LYS 35 -4.888 5.008 1.207 233 1HG LYS 35 2HG LYS 35 -5.645 4.610 3.341 234 2HG LYS 35 1HG LYS 35 -4.506 5.914 3.618 235 1HD LYS 35 2HD LYS 35 -6.644 7.461 3.353 236 2HD LYS 35 1HD LYS 35 -7.544 5.974 3.589 237 1HE LYS 35 2HE LYS 35 -5.411 6.977 5.524 238 2HE LYS 35 1HE LYS 35 -7.135 7.243 5.726 239 1HZ LYS 35 1HZ LYS 35 -5.911 4.547 5.499 240 2HZ LYS 35 3HZ LYS 35 -6.265 5.330 6.960 241 3HZ LYS 35 2HZ LYS 35 -7.517 4.930 5.888 242 H ALA 36 H ALA 36 -3.840 8.992 -0.156 243 HA ALA 36 HA ALA 36 -2.426 7.225 -2.121 244 1HB ALA 36 3HB ALA 36 -3.823 9.885 -2.604 245 2HB ALA 36 2HB ALA 36 -2.974 8.948 -3.824 246 3HB ALA 36 1HB ALA 36 -4.434 8.309 -3.086 247 H CYS 37 H CYS 37 -0.355 7.606 -2.429 248 HA CYS 37 HA CYS 37 0.876 10.195 -1.591 249 1HB CYS 37 2HB CYS 37 2.210 7.554 -0.947 250 2HB CYS 37 1HB CYS 37 2.513 9.137 -0.291 251 HA PRO 38 HA PRO 38 1.823 8.489 -5.846 252 1HB PRO 38 2HB PRO 38 1.858 11.177 -6.913 253 2HB PRO 38 1HB PRO 38 0.694 9.896 -7.213 254 1HG PRO 38 2HG PRO 38 0.341 12.265 -5.576 255 2HG PRO 38 1HG PRO 38 -0.844 11.025 -5.956 256 1HD PRO 38 2HD PRO 38 0.485 11.441 -3.429 257 2HD PRO 38 1HD PRO 38 -0.661 10.156 -3.845 258 NH1 ARG 39 NH1 ARG 39 3.045 14.719 -6.158 259 NH2 ARG 39 NH2 ARG 39 4.271 16.649 -6.122 260 H ARG 39 H ARG 39 3.279 10.857 -3.864 261 HA ARG 39 HA ARG 39 5.755 11.039 -5.403 262 1HB ARG 39 2HB ARG 39 4.483 12.721 -3.594 263 2HB ARG 39 1HB ARG 39 5.702 12.004 -2.566 264 1HG ARG 39 2HG ARG 39 6.838 13.863 -3.436 265 2HG ARG 39 1HG ARG 39 7.379 12.593 -4.512 266 1HD ARG 39 2HD ARG 39 6.724 14.506 -5.881 267 2HD ARG 39 1HD ARG 39 5.501 13.259 -6.115 268 HE ARG 39 HE ARG 39 4.842 15.085 -3.941 269 1HH1 ARG 39 2HH1 ARG 39 2.920 13.780 -5.836 270 2HH1 ARG 39 1HH1 ARG 39 2.394 15.118 -6.803 271 1HH2 ARG 39 1HH2 ARG 39 5.062 17.151 -5.772 272 2HH2 ARG 39 2HH2 ARG 39 3.644 17.086 -6.766 273 H ASN 40 H ASN 40 4.763 8.463 -4.166 274 HA ASN 40 HA ASN 40 7.261 7.735 -2.679 275 1HB ASN 40 2HB ASN 40 4.440 6.627 -2.401 276 2HB ASN 40 1HB ASN 40 5.848 5.969 -1.582 277 1HD2 ASN 40 2HD2 ASN 40 5.505 8.257 1.040 278 2HD2 ASN 40 1HD2 ASN 40 5.973 6.712 0.514 279 H CYS 41 H CYS 41 8.537 6.569 -3.821 280 HA CYS 41 HA CYS 41 7.512 4.820 -5.999 281 1HB CYS 41 2HB CYS 41 10.248 6.049 -5.481 282 2HB CYS 41 1HB CYS 41 9.922 4.949 -6.796 283 H ASP 42 H ASP 42 7.656 2.665 -5.776 284 HA ASP 42 HA ASP 42 9.516 1.516 -3.750 285 1HB ASP 42 2HB ASP 42 7.044 1.739 -3.013 286 2HB ASP 42 1HB ASP 42 6.674 0.503 -4.198 287 HA PRO 43 HA PRO 43 10.126 -0.416 -7.873 288 1HB PRO 43 2HB PRO 43 12.917 -0.812 -7.206 289 2HB PRO 43 1HB PRO 43 12.235 0.277 -8.401 290 1HG PRO 43 2HG PRO 43 13.348 0.949 -5.803 291 2HG PRO 43 1HG PRO 43 12.754 2.049 -7.039 292 1HD PRO 43 2HD PRO 43 11.489 1.379 -4.534 293 2HD PRO 43 1HD PRO 43 10.863 2.448 -5.801 294 NH1 ARG 44 NH2 ARG 44 9.946 -1.571 -0.423 295 NH2 ARG 44 NH1 ARG 44 10.578 0.407 -1.376 296 H ARG 44 H ARG 44 10.767 -1.443 -4.674 297 HA ARG 44 HA ARG 44 11.535 -4.168 -5.234 298 1HB ARG 44 2HB ARG 44 10.215 -2.898 -2.779 299 2HB ARG 44 1HB ARG 44 10.770 -4.553 -2.828 300 1HG ARG 44 2HG ARG 44 12.711 -3.635 -1.994 301 2HG ARG 44 1HG ARG 44 13.060 -3.383 -3.687 302 1HD ARG 44 2HD ARG 44 13.481 -1.254 -2.748 303 2HD ARG 44 1HD ARG 44 11.839 -1.040 -3.325 304 HE ARG 44 HE ARG 44 12.626 -1.497 -0.487 305 1HH1 ARG 44 1HH2 ARG 44 10.181 -2.506 -0.156 306 2HH1 ARG 44 2HH2 ARG 44 9.031 -1.213 -0.240 307 1HH2 ARG 44 2HH1 ARG 44 11.285 0.954 -1.824 308 2HH2 ARG 44 1HH1 ARG 44 9.672 0.798 -1.209 309 H ILE 45 H ILE 45 8.505 -2.525 -4.588 310 HA ILE 45 HA ILE 45 6.800 -4.826 -4.762 311 HB ILE 45 HB ILE 45 6.524 -2.074 -4.128 312 1HG1 ILE 45 2HG1 ILE 45 4.092 -3.840 -4.478 313 2HG1 ILE 45 1HG1 ILE 45 5.289 -4.207 -3.255 314 1HG2 ILE 45 1HG2 ILE 45 6.067 -1.551 -6.526 315 2HG2 ILE 45 3HG2 ILE 45 4.651 -2.590 -6.463 316 3HG2 ILE 45 2HG2 ILE 45 4.730 -1.149 -5.463 317 1HD1 ILE 45 2HD1 ILE 45 4.983 -1.584 -2.676 318 2HD1 ILE 45 1HD1 ILE 45 3.406 -1.887 -3.385 319 3HD1 ILE 45 3HD1 ILE 45 3.942 -2.815 -1.995 320 H ALA 46 H ALA 46 5.374 -5.355 -6.521 321 HA ALA 46 HA ALA 46 6.486 -4.686 -9.217 322 1HB ALA 46 2HB ALA 46 6.799 -7.049 -8.407 323 2HB ALA 46 1HB ALA 46 5.058 -7.237 -8.390 324 3HB ALA 46 3HB ALA 46 5.900 -6.926 -9.906 325 OH TYR 47 OH TYR 47 3.851 -10.598 -10.020 326 H TYR 47 H TYR 47 3.618 -5.508 -7.360 327 HA TYR 47 HA TYR 47 1.925 -3.580 -8.642 328 1HB TYR 47 2HB TYR 47 0.424 -5.513 -9.801 329 2HB TYR 47 1HB TYR 47 1.798 -4.854 -10.652 330 HD1 TYR 47 HD1 TYR 47 1.024 -7.587 -8.177 331 HD2 TYR 47 HD2 TYR 47 3.363 -6.359 -11.519 332 HE1 TYR 47 HE1 TYR 47 2.040 -9.808 -8.288 333 HE2 TYR 47 HE2 TYR 47 4.377 -8.580 -11.626 334 HH TYR 47 HH TYR 47 4.642 -10.585 -9.476 335 H GLY 48 H GLY 48 -0.508 -4.780 -8.413 336 1HA GLY 48 2HA GLY 48 -0.667 -5.724 -5.577 337 2HA GLY 48 1HA GLY 48 -1.751 -4.472 -6.202 338 H ILE 49 H ILE 49 -1.545 -7.704 -5.593 339 HA ILE 49 HA ILE 49 -2.970 -8.705 -7.952 340 HB ILE 49 HB ILE 49 -2.447 -9.984 -5.217 341 1HG1 ILE 49 2HG1 ILE 49 -0.320 -9.598 -6.327 342 2HG1 ILE 49 1HG1 ILE 49 -0.690 -11.299 -6.415 343 1HG2 ILE 49 2HG2 ILE 49 -3.701 -11.097 -7.738 344 2HG2 ILE 49 1HG2 ILE 49 -2.877 -12.157 -6.605 345 3HG2 ILE 49 3HG2 ILE 49 -4.264 -11.224 -6.082 346 1HD1 ILE 49 2HD1 ILE 49 -1.742 -10.673 -8.784 347 2HD1 ILE 49 1HD1 ILE 49 -0.714 -9.259 -8.634 348 3HD1 ILE 49 3HD1 ILE 49 -0.011 -10.867 -8.614 349 H CYS 50 H CYS 50 -4.945 -8.049 -8.281 350 HA CYS 50 HA CYS 50 -6.800 -7.537 -6.026 351 1HB CYS 50 2HB CYS 50 -7.559 -7.016 -8.867 352 2HB CYS 50 1HB CYS 50 -7.968 -6.120 -7.429 353 HA PRO 51 HA PRO 51 -9.224 -11.174 -7.178 354 1HB PRO 51 2HB PRO 51 -11.725 -10.188 -6.246 355 2HB PRO 51 1HB PRO 51 -10.579 -11.160 -5.339 356 1HG PRO 51 2HG PRO 51 -11.164 -8.293 -5.051 357 2HG PRO 51 1HG PRO 51 -10.282 -9.347 -3.959 358 1HD PRO 51 2HD PRO 51 -9.164 -7.376 -5.736 359 2HD PRO 51 1HD PRO 51 -8.272 -8.528 -4.727 360 H LEU 52 H LEU 52 -8.930 -10.803 -9.364 361 HA LEU 52 HA LEU 52 -11.061 -9.266 -10.802 362 1HB LEU 52 2HB LEU 52 -8.683 -8.473 -11.082 363 2HB LEU 52 1HB LEU 52 -8.266 -10.023 -11.772 364 HG LEU 52 HG LEU 52 -10.644 -8.663 -13.029 365 1HD1 LEU 52 1HD1 LEU 52 -7.820 -7.574 -13.407 366 2HD1 LEU 52 3HD1 LEU 52 -9.220 -7.128 -14.370 367 3HD1 LEU 52 2HD1 LEU 52 -9.162 -6.715 -12.666 368 1HD2 LEU 52 3HD2 LEU 52 -8.167 -10.087 -14.110 369 2HD2 LEU 52 2HD2 LEU 52 -9.788 -10.753 -13.997 370 3HD2 LEU 52 1HD2 LEU 52 -9.456 -9.448 -15.117 371 H ALA 53 H ALA 53 -8.873 -12.014 -11.302 372 HA ALA 53 HA ALA 53 -10.545 -13.318 -13.235 373 1HB ALA 53 2HB ALA 53 -8.321 -14.445 -11.484 374 2HB ALA 53 1HB ALA 53 -9.001 -15.250 -12.891 375 3HB ALA 53 3HB ALA 53 -8.121 -13.743 -13.081 Start of MODEL 15 Raw file had 375 H/Q atoms Start of MODEL 15 1 1H ASP 1 3H ASP 1 10.994 -1.528 -12.436 2 2H ASP 1 2H ASP 1 12.207 -2.709 -12.297 3 3H ASP 1 1H ASP 1 11.406 -2.146 -10.910 4 HA ASP 1 HA ASP 1 13.468 -1.080 -10.894 5 1HB ASP 1 2HB ASP 1 14.182 -1.520 -13.199 6 2HB ASP 1 1HB ASP 1 12.885 -0.536 -13.851 7 NH1 ARG 2 NH1 ARG 2 8.596 6.965 -15.348 8 NH2 ARG 2 NH2 ARG 2 10.292 8.459 -15.676 9 H ARG 2 H ARG 2 11.426 0.661 -13.175 10 HA ARG 2 HA ARG 2 11.146 2.908 -11.268 11 1HB ARG 2 2HB ARG 2 11.768 3.118 -13.779 12 2HB ARG 2 1HB ARG 2 10.089 2.758 -14.127 13 1HG ARG 2 2HG ARG 2 9.316 4.767 -13.130 14 2HG ARG 2 1HG ARG 2 10.754 4.959 -12.145 15 1HD ARG 2 2HD ARG 2 12.085 5.617 -14.057 16 2HD ARG 2 1HD ARG 2 10.806 5.168 -15.182 17 HE ARG 2 HE ARG 2 10.546 7.413 -13.211 18 1HH1 ARG 2 2HH1 ARG 2 8.227 6.191 -14.833 19 2HH1 ARG 2 1HH1 ARG 2 8.072 7.364 -16.101 20 1HH2 ARG 2 1HH2 ARG 2 11.191 8.807 -15.408 21 2HH2 ARG 2 2HH2 ARG 2 9.798 8.883 -16.435 22 H ILE 3 H ILE 3 9.925 0.812 -10.287 23 HA ILE 3 HA ILE 3 7.116 0.570 -11.012 24 HB ILE 3 HB ILE 3 8.332 -0.235 -8.353 25 1HG1 ILE 3 2HG1 ILE 3 9.976 -1.040 -9.885 26 2HG1 ILE 3 1HG1 ILE 3 9.064 -2.383 -9.252 27 1HG2 ILE 3 3HG2 ILE 3 5.839 -0.815 -9.723 28 2HG2 ILE 3 2HG2 ILE 3 6.667 -2.295 -9.288 29 3HG2 ILE 3 1HG2 ILE 3 6.305 -1.105 -8.055 30 1HD1 ILE 3 3HD1 ILE 3 7.597 -2.161 -11.431 31 2HD1 ILE 3 2HD1 ILE 3 8.909 -1.161 -12.036 32 3HD1 ILE 3 1HD1 ILE 3 9.208 -2.835 -11.602 33 H CYS 4 H CYS 4 6.348 2.733 -10.907 34 HA CYS 4 HA CYS 4 6.698 4.138 -8.385 35 1HB CYS 4 2HB CYS 4 5.767 4.844 -11.107 36 2HB CYS 4 1HB CYS 4 5.094 5.820 -9.825 37 H THR 5 H THR 5 5.138 1.815 -8.419 38 HA THR 5 HA THR 5 2.389 2.688 -7.656 39 HB THR 5 HB THR 5 2.335 0.015 -7.059 40 HG1 THR 5 HG1 THR 5 4.481 0.388 -8.875 41 1HG2 THR 5 1HG2 THR 5 2.521 1.075 -9.911 42 2HG2 THR 5 3HG2 THR 5 1.830 -0.477 -9.440 43 3HG2 THR 5 2HG2 THR 5 1.056 1.019 -8.939 44 H ASN 6 H ASN 6 1.674 1.930 -5.408 45 HA ASN 6 HA ASN 6 3.826 1.467 -3.468 46 1HB ASN 6 2HB ASN 6 3.454 3.587 -2.194 47 2HB ASN 6 1HB ASN 6 4.138 3.869 -3.783 48 1HD2 ASN 6 2HD2 ASN 6 1.441 6.335 -3.312 49 2HD2 ASN 6 1HD2 ASN 6 2.951 5.970 -2.626 50 H CYS 7 H CYS 7 3.160 0.966 -1.426 51 HA CYS 7 HA CYS 7 0.601 -0.273 -1.154 52 1HB CYS 7 2HB CYS 7 2.400 -1.172 0.090 53 2HB CYS 7 1HB CYS 7 2.875 0.386 0.704 54 H CYS 8 H CYS 8 1.707 2.918 -0.583 55 HA CYS 8 HA CYS 8 -0.345 3.734 1.310 56 1HB CYS 8 2HB CYS 8 1.837 4.789 1.266 57 2HB CYS 8 1HB CYS 8 1.667 5.223 -0.404 58 H ALA 9 H ALA 9 0.391 4.907 -1.927 59 HA ALA 9 HA ALA 9 -2.458 5.575 -2.405 60 1HB ALA 9 3HB ALA 9 -0.351 7.052 -3.000 61 2HB ALA 9 2HB ALA 9 -0.227 6.025 -4.416 62 3HB ALA 9 1HB ALA 9 -1.678 6.966 -4.149 63 H GLY 10 H GLY 10 -2.287 2.968 -2.143 64 1HA GLY 10 2HA GLY 10 -1.749 1.548 -4.609 65 2HA GLY 10 1HA GLY 10 -2.489 0.868 -3.168 66 H THR 11 H THR 11 -4.426 0.164 -3.535 67 HA THR 11 HA THR 11 -6.519 1.720 -4.846 68 HB THR 11 HB THR 11 -6.882 -0.672 -6.295 69 HG1 THR 11 HG1 THR 11 -4.972 -1.469 -6.775 70 1HG2 THR 11 1HG2 THR 11 -6.761 1.798 -7.191 71 2HG2 THR 11 3HG2 THR 11 -5.038 1.510 -7.375 72 3HG2 THR 11 2HG2 THR 11 -6.191 0.528 -8.259 73 H LYS 12 H LYS 12 -7.811 1.556 -3.077 74 HA LYS 12 HA LYS 12 -8.017 -0.406 -1.177 75 1HB LYS 12 2HB LYS 12 -9.497 1.840 -1.768 76 2HB LYS 12 1HB LYS 12 -10.690 0.597 -2.044 77 1HG LYS 12 2HG LYS 12 -10.008 -0.389 0.243 78 2HG LYS 12 1HG LYS 12 -9.082 1.078 0.489 79 1HD LYS 12 2HD LYS 12 -11.051 1.803 1.440 80 2HD LYS 12 1HD LYS 12 -11.440 2.221 -0.217 81 1HE LYS 12 2HE LYS 12 -12.622 0.052 -0.488 82 2HE LYS 12 1HE LYS 12 -12.242 -0.355 1.183 83 1HZ LYS 12 2HZ LYS 12 -13.356 2.214 1.072 84 2HZ LYS 12 1HZ LYS 12 -14.378 1.137 0.245 85 3HZ LYS 12 3HZ LYS 12 -13.948 0.832 1.862 86 H GLY 13 H GLY 13 -7.974 -2.463 -1.506 87 1HA GLY 13 2HA GLY 13 -9.647 -4.374 -1.723 88 2HA GLY 13 1HA GLY 13 -9.969 -3.764 -3.335 89 H CYS 14 H CYS 14 -7.061 -3.180 -3.794 90 HA CYS 14 HA CYS 14 -6.351 -5.846 -4.744 91 1HB CYS 14 2HB CYS 14 -5.040 -3.131 -4.998 92 2HB CYS 14 1HB CYS 14 -4.352 -4.581 -5.679 93 H LYS 15 H LYS 15 -4.309 -6.835 -4.354 94 HA LYS 15 HA LYS 15 -3.267 -6.302 -1.602 95 1HB LYS 15 2HB LYS 15 -3.167 -8.925 -3.137 96 2HB LYS 15 1HB LYS 15 -2.778 -8.672 -1.450 97 1HG LYS 15 2HG LYS 15 -5.256 -7.761 -1.264 98 2HG LYS 15 1HG LYS 15 -5.496 -8.580 -2.793 99 1HD LYS 15 2HD LYS 15 -4.658 -10.702 -1.741 100 2HD LYS 15 1HD LYS 15 -4.533 -9.862 -0.208 101 1HE LYS 15 2HE LYS 15 -7.181 -9.332 -1.203 102 2HE LYS 15 1HE LYS 15 -6.890 -11.048 -1.430 103 1HZ LYS 15 1HZ LYS 15 -6.325 -9.654 1.101 104 2HZ LYS 15 3HZ LYS 15 -7.831 -10.362 0.760 105 3HZ LYS 15 2HZ LYS 15 -6.433 -11.327 0.835 106 OH TYR 16 OH TYR 16 -0.320 0.463 -5.955 107 H TYR 16 H TYR 16 -1.637 -4.898 -2.054 108 HA TYR 16 HA TYR 16 0.225 -5.015 -4.156 109 1HB TYR 16 2HB TYR 16 0.143 -3.716 -1.459 110 2HB TYR 16 1HB TYR 16 1.738 -3.864 -2.182 111 HD1 TYR 16 HD2 TYR 16 -1.786 -2.904 -3.275 112 HD2 TYR 16 HD1 TYR 16 2.404 -2.222 -3.581 113 HE1 TYR 16 HE2 TYR 16 -2.190 -1.044 -4.822 114 HE2 TYR 16 HE1 TYR 16 2.008 -0.382 -5.105 115 HH TYR 16 HH TYR 16 -1.247 0.444 -6.201 116 H PHE 17 H PHE 17 1.853 -6.228 -4.648 117 HA PHE 17 HA PHE 17 3.258 -7.822 -2.615 118 1HB PHE 17 2HB PHE 17 1.692 -9.402 -3.157 119 2HB PHE 17 1HB PHE 17 1.383 -8.768 -4.752 120 HD1 PHE 17 HD2 PHE 17 3.421 -9.085 -6.464 121 HD2 PHE 17 HD1 PHE 17 2.737 -11.464 -2.998 122 HE1 PHE 17 HE2 PHE 17 4.718 -10.893 -7.442 123 HE2 PHE 17 HE1 PHE 17 4.031 -13.272 -3.969 124 HZ PHE 17 HZ PHE 17 5.040 -12.995 -6.227 125 H SER 18 H SER 18 5.175 -8.773 -3.373 126 HA SER 18 HA SER 18 6.558 -7.170 -5.455 127 1HB SER 18 2HB SER 18 7.588 -6.780 -3.333 128 2HB SER 18 1HB SER 18 7.595 -8.498 -2.924 129 HG SER 18 HG SER 18 9.145 -7.043 -4.681 130 H ASP 19 H ASP 19 7.313 -8.103 -7.103 131 HA ASP 19 HA ASP 19 6.774 -10.538 -8.208 132 1HB ASP 19 2HB ASP 19 8.694 -10.152 -9.733 133 2HB ASP 19 1HB ASP 19 7.771 -8.690 -9.496 134 H ASP 20 H ASP 20 9.253 -10.029 -5.835 135 HA ASP 20 HA ASP 20 11.016 -12.151 -6.367 136 1HB ASP 20 2HB ASP 20 11.718 -11.930 -4.082 137 2HB ASP 20 1HB ASP 20 11.130 -10.334 -4.510 138 H GLY 21 H GLY 21 7.842 -12.188 -5.021 139 1HA GLY 21 2HA GLY 21 6.500 -14.263 -5.408 140 2HA GLY 21 1HA GLY 21 7.871 -15.168 -4.765 141 H THR 22 H THR 22 6.824 -12.051 -3.494 142 HA THR 22 HA THR 22 5.529 -13.369 -1.182 143 HB THR 22 HB THR 22 7.937 -11.525 -1.006 144 HG1 THR 22 HG1 THR 22 8.761 -13.424 -1.135 145 1HG2 THR 22 2HG2 THR 22 6.032 -12.669 1.123 146 2HG2 THR 22 1HG2 THR 22 7.705 -12.321 1.529 147 3HG2 THR 22 3HG2 THR 22 6.644 -11.025 1.016 148 H PHE 23 H PHE 23 4.092 -12.191 -0.121 149 HA PHE 23 HA PHE 23 2.868 -9.940 -1.451 150 1HB PHE 23 2HB PHE 23 1.466 -11.513 -0.368 151 2HB PHE 23 1HB PHE 23 2.448 -11.537 1.068 152 HD1 PHE 23 HD2 PHE 23 2.269 -9.685 2.741 153 HD2 PHE 23 HD1 PHE 23 -0.236 -9.784 -0.710 154 HE1 PHE 23 HE2 PHE 23 0.777 -8.036 3.772 155 HE2 PHE 23 HE1 PHE 23 -1.721 -8.137 0.332 156 HZ PHE 23 HZ PHE 23 -1.221 -7.260 2.569 157 H VAL 24 H VAL 24 2.617 -7.806 -0.556 158 HA VAL 24 HA VAL 24 4.833 -6.972 1.266 159 HB VAL 24 HB VAL 24 3.607 -5.513 -1.125 160 1HG1 VAL 24 2HG1 VAL 24 5.726 -4.687 0.886 161 2HG1 VAL 24 1HG1 VAL 24 5.625 -3.962 -0.708 162 3HG1 VAL 24 3HG1 VAL 24 4.278 -3.806 0.404 163 1HG2 VAL 24 1HG2 VAL 24 5.218 -7.486 -1.583 164 2HG2 VAL 24 3HG2 VAL 24 5.687 -5.940 -2.261 165 3HG2 VAL 24 2HG2 VAL 24 6.461 -6.531 -0.800 166 H CYS 25 H CYS 25 1.652 -5.992 0.100 167 HA CYS 25 HA CYS 25 0.510 -5.585 2.696 168 1HB CYS 25 2HB CYS 25 1.096 -3.569 3.220 169 2HB CYS 25 1HB CYS 25 2.107 -3.453 1.813 170 H GLU 26 H GLU 26 -1.451 -3.798 2.192 171 HA GLU 26 HA GLU 26 -2.751 -4.689 -0.344 172 1HB GLU 26 2HB GLU 26 -3.663 -4.751 2.509 173 2HB GLU 26 1HB GLU 26 -4.859 -4.264 1.337 174 1HG GLU 26 2HG GLU 26 -4.977 -6.321 0.327 175 2HG GLU 26 1HG GLU 26 -3.264 -6.646 0.494 176 H GLY 27 H GLY 27 -3.596 -3.132 -1.538 177 1HA GLY 27 2HA GLY 27 -2.888 -0.438 -1.301 178 2HA GLY 27 1HA GLY 27 -4.247 -1.023 -2.260 179 H GLU 28 H GLU 28 -3.357 0.846 0.346 180 HA GLU 28 HA GLU 28 -5.993 0.716 1.714 181 1HB GLU 28 2HB GLU 28 -3.293 1.893 2.426 182 2HB GLU 28 1HB GLU 28 -4.724 2.289 3.357 183 1HG GLU 28 2HG GLU 28 -4.855 0.221 4.339 184 2HG GLU 28 1HG GLU 28 -4.384 -0.636 2.887 185 H SER 29 H SER 29 -5.110 2.225 -0.942 186 HA SER 29 HA SER 29 -5.741 4.987 -0.311 187 1HB SER 29 2HB SER 29 -5.653 5.195 -2.829 188 2HB SER 29 1HB SER 29 -4.226 4.371 -2.190 189 HG SER 29 HG SER 29 -5.327 2.403 -2.564 190 H ASP 30 H ASP 30 -7.739 4.977 0.650 191 HA ASP 30 HA ASP 30 -10.055 3.743 -0.630 192 1HB ASP 30 2HB ASP 30 -10.082 3.768 1.786 193 2HB ASP 30 1HB ASP 30 -9.689 5.468 1.847 194 HA PRO 31 HA PRO 31 -10.929 7.424 -3.059 195 1HB PRO 31 2HB PRO 31 -13.639 6.777 -3.633 196 2HB PRO 31 1HB PRO 31 -12.231 6.356 -4.589 197 1HG PRO 31 2HG PRO 31 -13.857 4.612 -2.864 198 2HG PRO 31 1HG PRO 31 -12.690 4.162 -4.099 199 1HD PRO 31 2HD PRO 31 -12.316 4.061 -1.258 200 2HD PRO 31 1HD PRO 31 -11.094 3.746 -2.503 201 NH1 ARG 32 NH1 ARG 32 -16.573 7.544 -0.610 202 NH2 ARG 32 NH2 ARG 32 -18.068 7.586 1.119 203 H ARG 32 H ARG 32 -10.676 8.575 -1.085 204 HA ARG 32 HA ARG 32 -12.398 10.580 -0.510 205 1HB ARG 32 2HB ARG 32 -13.439 8.141 0.800 206 2HB ARG 32 1HB ARG 32 -12.987 9.315 2.008 207 1HG ARG 32 2HG ARG 32 -14.318 11.051 0.785 208 2HG ARG 32 1HG ARG 32 -14.842 9.817 -0.347 209 1HD ARG 32 2HD ARG 32 -15.325 9.746 2.669 210 2HD ARG 32 1HD ARG 32 -16.535 10.148 1.457 211 HE ARG 32 HE ARG 32 -15.384 7.458 1.938 212 1HH1 ARG 32 2HH1 ARG 32 -15.636 7.679 -0.931 213 2HH1 ARG 32 1HH1 ARG 32 -17.287 7.256 -1.249 214 1HH2 ARG 32 1HH2 ARG 32 -18.248 7.752 2.090 215 2HH2 ARG 32 2HH2 ARG 32 -18.810 7.296 0.516 216 H ASN 33 H ASN 33 -10.225 8.238 1.016 217 HA ASN 33 HA ASN 33 -9.305 10.212 2.953 218 1HB ASN 33 2HB ASN 33 -7.841 8.506 3.809 219 2HB ASN 33 1HB ASN 33 -9.396 7.788 3.478 220 1HD2 ASN 33 2HD2 ASN 33 -7.048 5.268 2.389 221 2HD2 ASN 33 1HD2 ASN 33 -7.665 5.956 3.803 222 HA PRO 34 HA PRO 34 -5.875 11.777 0.499 223 1HB PRO 34 2HB PRO 34 -4.433 12.856 2.675 224 2HB PRO 34 1HB PRO 34 -5.648 13.694 1.725 225 1HG PRO 34 2HG PRO 34 -5.875 12.633 4.470 226 2HG PRO 34 1HG PRO 34 -6.903 13.802 3.653 227 1HD PRO 34 2HD PRO 34 -7.505 11.032 4.146 228 2HD PRO 34 1HD PRO 34 -8.463 12.176 3.187 229 H LYS 35 H LYS 35 -5.147 9.776 -0.070 230 HA LYS 35 HA LYS 35 -3.583 8.060 1.696 231 1HB LYS 35 2HB LYS 35 -3.325 6.671 -0.364 232 2HB LYS 35 1HB LYS 35 -4.989 7.101 -0.050 233 1HG LYS 35 2HG LYS 35 -3.867 9.193 -1.715 234 2HG LYS 35 1HG LYS 35 -3.370 7.666 -2.398 235 1HD LYS 35 2HD LYS 35 -6.064 7.179 -1.900 236 2HD LYS 35 1HD LYS 35 -6.078 8.899 -2.225 237 1HE LYS 35 2HE LYS 35 -4.786 6.828 -4.059 238 2HE LYS 35 1HE LYS 35 -6.383 7.518 -4.305 239 1HZ LYS 35 1HZ LYS 35 -3.917 9.136 -4.096 240 2HZ LYS 35 3HZ LYS 35 -4.569 8.594 -5.567 241 3HZ LYS 35 2HZ LYS 35 -5.459 9.657 -4.585 242 H ALA 36 H ALA 36 -2.195 10.015 2.172 243 HA ALA 36 HA ALA 36 0.152 10.190 0.326 244 1HB ALA 36 1HB ALA 36 -0.899 12.208 2.353 245 2HB ALA 36 3HB ALA 36 0.557 12.414 1.389 246 3HB ALA 36 2HB ALA 36 -1.014 12.349 0.606 247 H CYS 37 H CYS 37 2.066 9.621 1.093 248 HA CYS 37 HA CYS 37 2.647 9.430 3.962 249 1HB CYS 37 2HB CYS 37 3.133 6.945 2.336 250 2HB CYS 37 1HB CYS 37 2.960 7.092 4.059 251 HA PRO 38 HA PRO 38 6.871 9.630 2.180 252 1HB PRO 38 2HB PRO 38 8.154 8.089 4.227 253 2HB PRO 38 1HB PRO 38 8.063 9.838 4.122 254 1HG PRO 38 2HG PRO 38 6.649 8.073 5.965 255 2HG PRO 38 1HG PRO 38 6.703 9.828 5.967 256 1HD PRO 38 2HD PRO 38 4.517 8.121 5.112 257 2HD PRO 38 1HD PRO 38 4.550 9.891 5.154 258 NH1 ARG 39 NH2 ARG 39 8.846 3.910 2.217 259 NH2 ARG 39 NH1 ARG 39 9.215 2.067 0.911 260 H ARG 39 H ARG 39 5.640 8.217 0.645 261 HA ARG 39 HA ARG 39 7.093 5.761 0.189 262 1HB ARG 39 2HB ARG 39 5.202 5.091 1.824 263 2HB ARG 39 1HB ARG 39 4.053 5.615 0.617 264 1HG ARG 39 2HG ARG 39 4.160 3.331 0.128 265 2HG ARG 39 1HG ARG 39 5.377 3.928 -0.980 266 1HD ARG 39 2HD ARG 39 6.030 2.909 1.823 267 2HD ARG 39 1HD ARG 39 6.108 1.915 0.371 268 HE ARG 39 HE ARG 39 7.665 4.045 -0.334 269 1HH1 ARG 39 1HH2 ARG 39 8.311 4.734 2.405 270 2HH1 ARG 39 2HH2 ARG 39 9.615 3.671 2.809 271 1HH2 ARG 39 2HH1 ARG 39 8.931 1.531 0.119 272 2HH2 ARG 39 1HH1 ARG 39 9.996 1.784 1.467 273 H ASN 40 H ASN 40 7.578 7.358 -1.428 274 HA ASN 40 HA ASN 40 5.526 7.622 -3.587 275 1HB ASN 40 2HB ASN 40 8.041 9.221 -2.935 276 2HB ASN 40 1HB ASN 40 7.099 9.457 -4.402 277 1HD2 ASN 40 1HD2 ASN 40 5.993 11.387 -4.050 278 2HD2 ASN 40 2HD2 ASN 40 5.059 11.734 -2.676 279 H CYS 41 H CYS 41 5.694 6.135 -5.020 280 HA CYS 41 HA CYS 41 6.416 4.604 -6.532 281 1HB CYS 41 2HB CYS 41 8.878 6.422 -6.494 282 2HB CYS 41 1HB CYS 41 8.688 5.137 -7.647 283 H ASP 42 H ASP 42 6.651 2.627 -5.744 284 HA ASP 42 HA ASP 42 9.015 1.918 -4.111 285 1HB ASP 42 2HB ASP 42 6.545 1.750 -3.227 286 2HB ASP 42 1HB ASP 42 6.435 0.345 -4.253 287 HA PRO 43 HA PRO 43 10.300 -0.407 -7.878 288 1HB PRO 43 2HB PRO 43 12.774 -0.441 -6.274 289 2HB PRO 43 1HB PRO 43 12.532 -0.018 -7.960 290 1HG PRO 43 2HG PRO 43 12.934 1.819 -5.876 291 2HG PRO 43 1HG PRO 43 12.252 2.223 -7.445 292 1HD PRO 43 2HD PRO 43 10.905 2.081 -4.846 293 2HD PRO 43 1HD PRO 43 10.279 2.732 -6.373 294 NH1 ARG 44 NH2 ARG 44 8.324 -2.155 -0.313 295 NH2 ARG 44 NH1 ARG 44 10.054 -0.755 0.177 296 H ARG 44 H ARG 44 10.634 -1.015 -4.456 297 HA ARG 44 HA ARG 44 11.407 -3.730 -4.473 298 1HB ARG 44 2HB ARG 44 10.674 -1.829 -2.540 299 2HB ARG 44 1HB ARG 44 9.435 -3.056 -2.379 300 1HG ARG 44 2HG ARG 44 10.960 -4.748 -1.789 301 2HG ARG 44 1HG ARG 44 12.340 -3.868 -2.423 302 1HD ARG 44 2HD ARG 44 12.294 -3.766 0.062 303 2HD ARG 44 1HD ARG 44 12.099 -2.157 -0.616 304 HE ARG 44 HE ARG 44 10.066 -3.693 0.853 305 1HH1 ARG 44 1HH2 ARG 44 7.976 -3.086 -0.419 306 2HH1 ARG 44 2HH2 ARG 44 7.719 -1.373 -0.467 307 1HH2 ARG 44 2HH1 ARG 44 11.009 -0.628 0.446 308 2HH2 ARG 44 1HH1 ARG 44 9.464 0.036 0.019 309 H ILE 45 H ILE 45 8.239 -2.271 -4.586 310 HA ILE 45 HA ILE 45 6.763 -4.768 -4.721 311 HB ILE 45 HB ILE 45 6.166 -1.809 -4.825 312 1HG1 ILE 45 2HG1 ILE 45 4.485 -3.876 -3.419 313 2HG1 ILE 45 1HG1 ILE 45 6.116 -3.628 -2.839 314 1HG2 ILE 45 3HG2 ILE 45 4.101 -3.848 -5.775 315 2HG2 ILE 45 2HG2 ILE 45 3.779 -2.160 -5.422 316 3HG2 ILE 45 1HG2 ILE 45 4.816 -2.583 -6.765 317 1HD1 ILE 45 1HD1 ILE 45 4.528 -1.124 -3.292 318 2HD1 ILE 45 3HD1 ILE 45 4.027 -2.141 -1.954 319 3HD1 ILE 45 2HD1 ILE 45 5.662 -1.517 -2.010 320 H ALA 46 H ALA 46 5.419 -5.326 -6.519 321 HA ALA 46 HA ALA 46 6.668 -4.721 -9.173 322 1HB ALA 46 3HB ALA 46 5.519 -7.327 -8.102 323 2HB ALA 46 2HB ALA 46 6.016 -7.075 -9.772 324 3HB ALA 46 1HB ALA 46 7.196 -6.965 -8.480 325 OH TYR 47 OH TYR 47 4.092 -10.983 -9.825 326 H TYR 47 H TYR 47 3.755 -5.704 -7.455 327 HA TYR 47 HA TYR 47 2.048 -3.897 -8.885 328 1HB TYR 47 2HB TYR 47 0.682 -5.890 -10.038 329 2HB TYR 47 1HB TYR 47 2.105 -5.273 -10.837 330 HD1 TYR 47 HD2 TYR 47 1.096 -7.923 -8.366 331 HD2 TYR 47 HD1 TYR 47 3.804 -6.777 -11.452 332 HE1 TYR 47 HE2 TYR 47 2.107 -10.150 -8.317 333 HE2 TYR 47 HE1 TYR 47 4.806 -9.007 -11.395 334 HH TYR 47 HH TYR 47 4.987 -10.892 -9.490 335 H GLY 48 H GLY 48 -0.380 -5.066 -8.685 336 1HA GLY 48 2HA GLY 48 -0.583 -5.934 -5.825 337 2HA GLY 48 1HA GLY 48 -1.680 -4.752 -6.532 338 H ILE 49 H ILE 49 -1.325 -7.927 -5.737 339 HA ILE 49 HA ILE 49 -2.806 -9.143 -7.949 340 HB ILE 49 HB ILE 49 -2.097 -10.152 -5.142 341 1HG1 ILE 49 2HG1 ILE 49 -0.053 -9.803 -6.436 342 2HG1 ILE 49 1HG1 ILE 49 -0.354 -11.516 -6.304 343 1HG2 ILE 49 3HG2 ILE 49 -3.468 -11.534 -7.465 344 2HG2 ILE 49 2HG2 ILE 49 -2.520 -12.462 -6.315 345 3HG2 ILE 49 1HG2 ILE 49 -3.902 -11.537 -5.765 346 1HD1 ILE 49 3HD1 ILE 49 -1.576 -11.211 -8.653 347 2HD1 ILE 49 2HD1 ILE 49 -0.613 -9.746 -8.732 348 3HD1 ILE 49 1HD1 ILE 49 0.172 -11.308 -8.581 349 H CYS 50 H CYS 50 -4.676 -8.041 -8.123 350 HA CYS 50 HA CYS 50 -6.404 -7.523 -5.826 351 1HB CYS 50 2HB CYS 50 -7.174 -7.145 -8.714 352 2HB CYS 50 1HB CYS 50 -7.750 -6.274 -7.320 353 HA PRO 51 HA PRO 51 -8.559 -11.418 -6.324 354 1HB PRO 51 2HB PRO 51 -10.797 -10.718 -4.723 355 2HB PRO 51 1HB PRO 51 -9.324 -11.503 -4.180 356 1HG PRO 51 2HG PRO 51 -10.174 -8.715 -3.755 357 2HG PRO 51 1HG PRO 51 -8.902 -9.614 -2.941 358 1HD PRO 51 2HD PRO 51 -8.559 -7.597 -4.960 359 2HD PRO 51 1HD PRO 51 -7.296 -8.616 -4.244 360 H LEU 52 H LEU 52 -9.080 -11.337 -8.447 361 HA LEU 52 HA LEU 52 -11.591 -9.938 -9.274 362 1HB LEU 52 2HB LEU 52 -9.278 -9.457 -10.399 363 2HB LEU 52 1HB LEU 52 -9.433 -11.043 -11.117 364 HG LEU 52 HG LEU 52 -11.843 -10.163 -11.869 365 1HD1 LEU 52 2HD1 LEU 52 -10.314 -7.551 -11.456 366 2HD1 LEU 52 1HD1 LEU 52 -11.866 -7.710 -12.261 367 3HD1 LEU 52 3HD1 LEU 52 -11.730 -8.049 -10.546 368 1HD2 LEU 52 1HD2 LEU 52 -9.268 -9.161 -13.159 369 2HD2 LEU 52 3HD2 LEU 52 -10.018 -10.725 -13.442 370 3HD2 LEU 52 2HD2 LEU 52 -10.831 -9.258 -13.956 371 H ALA 53 H ALA 53 -12.191 -11.984 -7.909 372 HA ALA 53 HA ALA 53 -13.455 -13.917 -7.854 373 1HB ALA 53 2HB ALA 53 -14.371 -12.761 -10.042 374 2HB ALA 53 1HB ALA 53 -13.503 -14.033 -10.886 375 3HB ALA 53 3HB ALA 53 -14.769 -14.443 -9.745 Start of MODEL 16 Raw file had 375 H/Q atoms Start of MODEL 16 1 1H ASP 1 2H ASP 1 5.172 -0.437 -17.806 2 2H ASP 1 1H ASP 1 4.229 0.611 -18.754 3 3H ASP 1 3H ASP 1 5.924 0.740 -18.773 4 HA ASP 1 HA ASP 1 5.146 2.494 -17.451 5 1HB ASP 1 2HB ASP 1 2.885 1.263 -17.008 6 2HB ASP 1 1HB ASP 1 3.705 0.489 -15.664 7 NH1 ARG 2 NH1 ARG 2 8.660 7.563 -16.081 8 NH2 ARG 2 NH2 ARG 2 10.935 7.746 -16.003 9 H ARG 2 H ARG 2 6.165 3.139 -15.542 10 HA ARG 2 HA ARG 2 8.487 1.536 -14.822 11 1HB ARG 2 2HB ARG 2 7.443 4.217 -13.825 12 2HB ARG 2 1HB ARG 2 8.952 3.511 -13.282 13 1HG ARG 2 2HG ARG 2 9.229 3.314 -16.042 14 2HG ARG 2 1HG ARG 2 8.270 4.771 -15.904 15 1HD ARG 2 2HD ARG 2 10.724 4.454 -14.143 16 2HD ARG 2 1HD ARG 2 10.923 4.910 -15.827 17 HE ARG 2 HE ARG 2 9.639 6.543 -13.728 18 1HH1 ARG 2 2HH1 ARG 2 7.824 7.134 -15.740 19 2HH1 ARG 2 1HH1 ARG 2 8.612 8.258 -16.799 20 1HH2 ARG 2 1HH2 ARG 2 11.804 7.455 -15.604 21 2HH2 ARG 2 2HH2 ARG 2 10.921 8.443 -16.721 22 H ILE 3 H ILE 3 9.101 1.258 -12.542 23 HA ILE 3 HA ILE 3 6.908 -0.050 -11.065 24 HB ILE 3 HB ILE 3 9.199 -1.103 -11.640 25 1HG1 ILE 3 2HG1 ILE 3 9.444 -2.194 -9.354 26 2HG1 ILE 3 1HG1 ILE 3 8.206 -1.103 -8.767 27 1HG2 ILE 3 1HG2 ILE 3 10.614 0.864 -11.067 28 2HG2 ILE 3 3HG2 ILE 3 10.260 0.633 -9.369 29 3HG2 ILE 3 2HG2 ILE 3 11.132 -0.599 -10.251 30 1HD1 ILE 3 2HD1 ILE 3 7.268 -2.283 -11.246 31 2HD1 ILE 3 1HD1 ILE 3 7.855 -3.554 -10.195 32 3HD1 ILE 3 3HD1 ILE 3 6.605 -2.452 -9.633 33 H CYS 4 H CYS 4 6.791 2.679 -11.155 34 HA CYS 4 HA CYS 4 7.662 3.685 -8.516 35 1HB CYS 4 2HB CYS 4 6.726 4.892 -11.091 36 2HB CYS 4 1HB CYS 4 6.556 5.839 -9.636 37 H THR 5 H THR 5 5.811 1.721 -8.371 38 HA THR 5 HA THR 5 3.144 2.890 -7.863 39 HB THR 5 HB THR 5 2.842 0.308 -7.016 40 HG1 THR 5 HG1 THR 5 4.412 -0.955 -7.953 41 1HG2 THR 5 1HG2 THR 5 3.424 1.038 -9.946 42 2HG2 THR 5 3HG2 THR 5 2.584 -0.411 -9.418 43 3HG2 THR 5 2HG2 THR 5 1.849 1.166 -9.179 44 H ASN 6 H ASN 6 2.184 2.086 -5.616 45 HA ASN 6 HA ASN 6 4.124 2.050 -3.426 46 1HB ASN 6 2HB ASN 6 3.053 4.197 -2.397 47 2HB ASN 6 1HB ASN 6 4.191 4.421 -3.708 48 1HD2 ASN 6 2HD2 ASN 6 1.726 6.417 -5.263 49 2HD2 ASN 6 1HD2 ASN 6 3.289 6.341 -4.616 50 H CYS 7 H CYS 7 3.339 1.274 -1.538 51 HA CYS 7 HA CYS 7 0.863 -0.101 -1.545 52 1HB CYS 7 2HB CYS 7 2.529 -1.018 -0.190 53 2HB CYS 7 1HB CYS 7 2.989 0.523 0.460 54 H CYS 8 H CYS 8 1.696 3.066 -0.575 55 HA CYS 8 HA CYS 8 -0.398 3.630 1.270 56 1HB CYS 8 2HB CYS 8 1.633 5.002 0.891 57 2HB CYS 8 1HB CYS 8 1.005 5.488 -0.649 58 H ALA 9 H ALA 9 -0.113 4.389 -2.127 59 HA ALA 9 HA ALA 9 -2.966 5.112 -2.296 60 1HB ALA 9 1HB ALA 9 -0.744 6.163 -3.476 61 2HB ALA 9 3HB ALA 9 -1.344 5.182 -4.795 62 3HB ALA 9 2HB ALA 9 -2.378 6.392 -4.065 63 H GLY 10 H GLY 10 -1.135 3.313 -4.704 64 1HA GLY 10 2HA GLY 10 -1.875 1.674 -6.209 65 2HA GLY 10 1HA GLY 10 -2.159 0.794 -4.742 66 H THR 11 H THR 11 -4.177 0.403 -4.059 67 HA THR 11 HA THR 11 -6.616 1.594 -4.859 68 HB THR 11 HB THR 11 -7.268 -0.712 -6.308 69 HG1 THR 11 HG1 THR 11 -4.696 -0.749 -6.124 70 1HG2 THR 11 3HG2 THR 11 -7.026 2.040 -6.991 71 2HG2 THR 11 2HG2 THR 11 -6.027 1.202 -8.163 72 3HG2 THR 11 1HG2 THR 11 -7.714 0.773 -7.986 73 H LYS 12 H LYS 12 -7.892 1.145 -3.231 74 HA LYS 12 HA LYS 12 -7.565 -0.734 -1.248 75 1HB LYS 12 2HB LYS 12 -10.041 -0.575 -0.833 76 2HB LYS 12 1HB LYS 12 -9.249 0.968 -0.966 77 1HG LYS 12 2HG LYS 12 -10.535 1.563 -2.770 78 2HG LYS 12 1HG LYS 12 -10.159 0.097 -3.630 79 1HD LYS 12 2HD LYS 12 -11.900 -1.085 -2.181 80 2HD LYS 12 1HD LYS 12 -12.329 0.487 -1.531 81 1HE LYS 12 2HE LYS 12 -12.579 1.168 -4.091 82 2HE LYS 12 1HE LYS 12 -12.704 -0.568 -4.338 83 1HZ LYS 12 3HZ LYS 12 -14.497 -0.610 -2.705 84 2HZ LYS 12 2HZ LYS 12 -14.401 1.081 -2.558 85 3HZ LYS 12 1HZ LYS 12 -14.858 0.380 -4.038 86 H GLY 13 H GLY 13 -7.762 -2.852 -1.022 87 1HA GLY 13 2HA GLY 13 -8.809 -4.986 -1.346 88 2HA GLY 13 1HA GLY 13 -9.457 -4.438 -2.882 89 H CYS 14 H CYS 14 -6.721 -3.375 -3.741 90 HA CYS 14 HA CYS 14 -5.778 -5.926 -4.818 91 1HB CYS 14 2HB CYS 14 -4.636 -3.126 -5.067 92 2HB CYS 14 1HB CYS 14 -4.161 -4.503 -6.021 93 H LYS 15 H LYS 15 -4.361 -7.175 -3.788 94 HA LYS 15 HA LYS 15 -3.009 -6.217 -1.392 95 1HB LYS 15 2HB LYS 15 -2.318 -8.543 -1.118 96 2HB LYS 15 1HB LYS 15 -4.000 -8.491 -1.594 97 1HG LYS 15 2HG LYS 15 -2.878 -8.733 -4.046 98 2HG LYS 15 1HG LYS 15 -1.629 -9.501 -3.103 99 1HD LYS 15 2HD LYS 15 -4.351 -10.428 -2.335 100 2HD LYS 15 1HD LYS 15 -3.975 -10.744 -4.012 101 1HE LYS 15 2HE LYS 15 -3.242 -12.635 -2.612 102 2HE LYS 15 1HE LYS 15 -1.839 -11.847 -3.318 103 1HZ LYS 15 2HZ LYS 15 -2.606 -10.714 -0.799 104 2HZ LYS 15 1HZ LYS 15 -2.221 -12.363 -0.691 105 3HZ LYS 15 3HZ LYS 15 -1.091 -11.269 -1.332 106 OH TYR 16 OH TYR 16 -2.500 0.605 -2.492 107 H TYR 16 H TYR 16 -1.348 -4.903 -1.667 108 HA TYR 16 HA TYR 16 0.385 -4.769 -3.922 109 1HB TYR 16 2HB TYR 16 1.081 -4.079 -1.030 110 2HB TYR 16 1HB TYR 16 1.958 -3.562 -2.458 111 HD1 TYR 16 HD2 TYR 16 0.971 -1.926 -4.020 112 HD2 TYR 16 HD1 TYR 16 -1.054 -3.096 -0.472 113 HE1 TYR 16 HE2 TYR 16 -0.497 -0.009 -4.228 114 HE2 TYR 16 HE1 TYR 16 -2.525 -1.147 -0.687 115 HH TYR 16 HH TYR 16 -3.148 0.421 -3.172 116 H PHE 17 H PHE 17 1.963 -6.078 -4.521 117 HA PHE 17 HA PHE 17 3.320 -7.791 -2.554 118 1HB PHE 17 2HB PHE 17 1.675 -9.263 -3.054 119 2HB PHE 17 1HB PHE 17 1.305 -8.582 -4.620 120 HD1 PHE 17 HD1 PHE 17 3.144 -8.973 -6.464 121 HD2 PHE 17 HD2 PHE 17 2.685 -11.350 -2.959 122 HE1 PHE 17 HE1 PHE 17 4.283 -10.815 -7.563 123 HE2 PHE 17 HE2 PHE 17 3.818 -13.195 -4.042 124 HZ PHE 17 HZ PHE 17 4.634 -12.937 -6.387 125 H SER 18 H SER 18 5.187 -8.718 -3.332 126 HA SER 18 HA SER 18 6.528 -7.134 -5.457 127 1HB SER 18 2HB SER 18 7.676 -6.841 -3.369 128 2HB SER 18 1HB SER 18 7.628 -8.569 -3.010 129 HG SER 18 HG SER 18 8.791 -7.702 -5.434 130 H ASP 19 H ASP 19 7.367 -8.023 -7.065 131 HA ASP 19 HA ASP 19 6.660 -10.387 -8.285 132 1HB ASP 19 2HB ASP 19 8.601 -9.993 -9.804 133 2HB ASP 19 1HB ASP 19 7.723 -8.511 -9.488 134 H ASP 20 H ASP 20 9.124 -10.025 -5.864 135 HA ASP 20 HA ASP 20 10.766 -12.251 -6.454 136 1HB ASP 20 2HB ASP 20 11.207 -12.211 -3.903 137 2HB ASP 20 1HB ASP 20 11.514 -10.733 -4.790 138 H GLY 21 H GLY 21 7.549 -12.150 -5.322 139 1HA GLY 21 2HA GLY 21 6.127 -14.114 -5.488 140 2HA GLY 21 1HA GLY 21 7.486 -15.109 -4.968 141 H THR 22 H THR 22 6.645 -11.991 -3.570 142 HA THR 22 HA THR 22 5.472 -13.304 -1.189 143 HB THR 22 HB THR 22 7.908 -11.475 -1.150 144 HG1 THR 22 HG1 THR 22 7.377 -14.217 -0.734 145 1HG2 THR 22 3HG2 THR 22 6.294 -12.840 1.100 146 2HG2 THR 22 2HG2 THR 22 7.921 -12.223 1.342 147 3HG2 THR 22 1HG2 THR 22 6.615 -11.118 0.963 148 H PHE 23 H PHE 23 4.008 -12.140 -0.140 149 HA PHE 23 HA PHE 23 2.842 -9.829 -1.387 150 1HB PHE 23 2HB PHE 23 1.393 -11.321 -0.296 151 2HB PHE 23 1HB PHE 23 2.437 -11.486 1.079 152 HD1 PHE 23 HD1 PHE 23 2.525 -9.588 2.807 153 HD2 PHE 23 HD2 PHE 23 -0.323 -9.610 -0.364 154 HE1 PHE 23 HE1 PHE 23 1.177 -7.925 4.002 155 HE2 PHE 23 HE2 PHE 23 -1.663 -7.950 0.841 156 HZ PHE 23 HZ PHE 23 -0.930 -7.098 3.019 157 H VAL 24 H VAL 24 2.653 -7.724 -0.461 158 HA VAL 24 HA VAL 24 4.913 -6.926 1.318 159 HB VAL 24 HB VAL 24 3.707 -5.477 -1.090 160 1HG1 VAL 24 1HG1 VAL 24 5.837 -4.641 0.905 161 2HG1 VAL 24 3HG1 VAL 24 5.736 -3.939 -0.701 162 3HG1 VAL 24 2HG1 VAL 24 4.398 -3.751 0.418 163 1HG2 VAL 24 1HG2 VAL 24 5.264 -7.460 -1.559 164 2HG2 VAL 24 3HG2 VAL 24 5.840 -5.927 -2.180 165 3HG2 VAL 24 2HG2 VAL 24 6.522 -6.592 -0.704 166 H CYS 25 H CYS 25 1.733 -5.832 0.172 167 HA CYS 25 HA CYS 25 0.806 -5.319 2.882 168 1HB CYS 25 2HB CYS 25 1.265 -3.231 3.108 169 2HB CYS 25 1HB CYS 25 2.229 -3.267 1.662 170 H GLU 26 H GLU 26 -1.369 -3.905 2.631 171 HA GLU 26 HA GLU 26 -2.924 -5.202 0.438 172 1HB GLU 26 2HB GLU 26 -3.454 -4.601 3.259 173 2HB GLU 26 1HB GLU 26 -4.841 -4.535 2.219 174 1HG GLU 26 2HG GLU 26 -3.037 -6.961 2.594 175 2HG GLU 26 1HG GLU 26 -4.688 -6.811 3.146 176 H GLY 27 H GLY 27 -4.557 -4.229 -0.554 177 1HA GLY 27 2HA GLY 27 -4.323 -1.718 -1.653 178 2HA GLY 27 1HA GLY 27 -5.854 -2.547 -1.488 179 H GLU 28 H GLU 28 -4.095 0.112 -0.619 180 HA GLU 28 HA GLU 28 -5.719 0.768 1.757 181 1HB GLU 28 2HB GLU 28 -3.074 1.601 0.708 182 2HB GLU 28 1HB GLU 28 -3.953 2.852 1.554 183 1HG GLU 28 2HG GLU 28 -3.650 1.887 3.593 184 2HG GLU 28 1HG GLU 28 -4.076 0.291 3.018 185 H SER 29 H SER 29 -5.137 2.412 -1.415 186 HA SER 29 HA SER 29 -6.568 4.784 -0.813 187 1HB SER 29 2HB SER 29 -5.286 4.757 -2.836 188 2HB SER 29 1HB SER 29 -6.161 3.348 -3.466 189 HG SER 29 HG SER 29 -7.148 5.099 -4.325 190 H ASP 30 H ASP 30 -8.466 4.698 0.141 191 HA ASP 30 HA ASP 30 -10.659 2.986 -0.840 192 1HB ASP 30 2HB ASP 30 -10.210 3.163 1.618 193 2HB ASP 30 1HB ASP 30 -10.477 4.894 1.542 194 HA PRO 31 HA PRO 31 -12.244 6.112 -3.536 195 1HB PRO 31 2HB PRO 31 -15.020 5.767 -2.706 196 2HB PRO 31 1HB PRO 31 -14.241 5.305 -4.211 197 1HG PRO 31 2HG PRO 31 -14.941 3.604 -1.954 198 2HG PRO 31 1HG PRO 31 -14.288 3.117 -3.510 199 1HD PRO 31 2HD PRO 31 -12.911 3.052 -1.035 200 2HD PRO 31 1HD PRO 31 -12.173 2.890 -2.634 201 NH1 ARG 32 NH1 ARG 32 -16.794 9.462 5.689 202 NH2 ARG 32 NH2 ARG 32 -14.986 8.190 6.264 203 H ARG 32 H ARG 32 -13.246 6.329 -0.168 204 HA ARG 32 HA ARG 32 -14.375 8.946 -0.294 205 1HB ARG 32 2HB ARG 32 -13.445 7.081 1.849 206 2HB ARG 32 1HB ARG 32 -13.453 8.772 2.294 207 1HG ARG 32 2HG ARG 32 -15.826 8.968 1.550 208 2HG ARG 32 1HG ARG 32 -15.831 7.265 1.128 209 1HD ARG 32 2HD ARG 32 -16.813 7.494 3.350 210 2HD ARG 32 1HD ARG 32 -15.227 6.752 3.559 211 HE ARG 32 HE ARG 32 -14.779 9.507 3.760 212 1HH1 ARG 32 2HH1 ARG 32 -17.321 9.929 4.979 213 2HH1 ARG 32 1HH1 ARG 32 -17.096 9.494 6.641 214 1HH2 ARG 32 1HH2 ARG 32 -14.160 7.702 5.984 215 2HH2 ARG 32 2HH2 ARG 32 -15.261 8.203 7.225 216 H ASN 33 H ASN 33 -11.042 7.859 0.194 217 HA ASN 33 HA ASN 33 -10.139 10.580 0.762 218 1HB ASN 33 2HB ASN 33 -7.812 9.565 0.607 219 2HB ASN 33 1HB ASN 33 -8.844 8.829 1.810 220 1HD2 ASN 33 2HD2 ASN 33 -7.943 6.615 -1.573 221 2HD2 ASN 33 1HD2 ASN 33 -8.077 8.288 -1.686 222 HA PRO 34 HA PRO 34 -9.227 11.344 -3.610 223 1HB PRO 34 2HB PRO 34 -7.819 13.744 -3.237 224 2HB PRO 34 1HB PRO 34 -9.566 13.625 -3.357 225 1HG PRO 34 2HG PRO 34 -7.890 14.066 -0.937 226 2HG PRO 34 1HG PRO 34 -9.577 14.490 -1.205 227 1HD PRO 34 2HD PRO 34 -8.600 12.235 0.297 228 2HD PRO 34 1HD PRO 34 -10.284 12.560 -0.156 229 H LYS 35 H LYS 35 -7.778 9.502 -2.164 230 HA LYS 35 HA LYS 35 -5.755 8.396 -1.991 231 1HB LYS 35 2HB LYS 35 -5.460 9.793 -4.709 232 2HB LYS 35 1HB LYS 35 -4.474 8.445 -4.173 233 1HG LYS 35 2HG LYS 35 -6.103 7.186 -5.229 234 2HG LYS 35 1HG LYS 35 -6.905 7.365 -3.682 235 1HD LYS 35 2HD LYS 35 -8.118 9.406 -4.611 236 2HD LYS 35 1HD LYS 35 -7.398 9.053 -6.168 237 1HE LYS 35 2HE LYS 35 -9.671 8.100 -6.042 238 2HE LYS 35 1HE LYS 35 -8.501 6.793 -6.120 239 1HZ LYS 35 2HZ LYS 35 -9.565 7.825 -3.562 240 2HZ LYS 35 1HZ LYS 35 -10.294 6.560 -4.428 241 3HZ LYS 35 3HZ LYS 35 -8.704 6.387 -3.857 242 H ALA 36 H ALA 36 -5.375 9.888 -0.226 243 HA ALA 36 HA ALA 36 -3.510 12.104 -0.558 244 1HB ALA 36 1HB ALA 36 -4.612 10.707 1.912 245 2HB ALA 36 3HB ALA 36 -3.632 12.165 1.957 246 3HB ALA 36 2HB ALA 36 -5.211 12.192 1.191 247 H CYS 37 H CYS 37 -1.786 11.113 -1.552 248 HA CYS 37 HA CYS 37 0.181 9.950 0.285 249 1HB CYS 37 2HB CYS 37 -0.659 8.535 -2.263 250 2HB CYS 37 1HB CYS 37 0.721 8.095 -1.296 251 HA PRO 38 HA PRO 38 2.745 12.373 -2.561 252 1HB PRO 38 2HB PRO 38 5.199 11.263 -1.629 253 2HB PRO 38 1HB PRO 38 4.458 12.766 -1.114 254 1HG PRO 38 2HG PRO 38 4.639 10.244 0.366 255 2HG PRO 38 1HG PRO 38 4.106 11.814 0.945 256 1HD PRO 38 2HD PRO 38 2.458 9.521 0.301 257 2HD PRO 38 1HD PRO 38 1.922 11.113 0.867 258 NH1 ARG 39 NH1 ARG 39 4.718 10.638 -11.353 259 NH2 ARG 39 NH2 ARG 39 2.577 10.268 -10.656 260 H ARG 39 H ARG 39 5.053 11.448 -3.723 261 HA ARG 39 HA ARG 39 3.999 9.491 -5.625 262 1HB ARG 39 2HB ARG 39 6.467 11.222 -5.405 263 2HB ARG 39 1HB ARG 39 6.538 9.850 -6.488 264 1HG ARG 39 2HG ARG 39 4.187 11.770 -6.613 265 2HG ARG 39 1HG ARG 39 5.694 12.161 -7.418 266 1HD ARG 39 2HD ARG 39 5.574 9.942 -8.631 267 2HD ARG 39 1HD ARG 39 3.990 9.674 -7.906 268 HE ARG 39 HE ARG 39 3.866 12.203 -9.129 269 1HH1 ARG 39 2HH1 ARG 39 5.634 10.992 -11.158 270 2HH1 ARG 39 1HH1 ARG 39 4.520 10.226 -12.242 271 1HH2 ARG 39 1HH2 ARG 39 1.884 10.344 -9.938 272 2HH2 ARG 39 2HH2 ARG 39 2.345 9.850 -11.533 273 H ASN 40 H ASN 40 7.204 9.533 -4.151 274 HA ASN 40 HA ASN 40 8.580 7.836 -3.385 275 1HB ASN 40 2HB ASN 40 5.912 7.055 -2.117 276 2HB ASN 40 1HB ASN 40 7.445 6.321 -1.669 277 1HD2 ASN 40 2HD2 ASN 40 8.590 9.137 0.140 278 2HD2 ASN 40 1HD2 ASN 40 9.015 7.641 -0.541 279 H CYS 41 H CYS 41 9.081 6.946 -5.370 280 HA CYS 41 HA CYS 41 7.593 4.847 -6.655 281 1HB CYS 41 2HB CYS 41 10.503 5.740 -6.791 282 2HB CYS 41 1HB CYS 41 9.873 4.468 -7.805 283 H ASP 42 H ASP 42 7.471 2.742 -6.093 284 HA ASP 42 HA ASP 42 9.331 1.706 -4.003 285 1HB ASP 42 2HB ASP 42 6.817 2.061 -3.535 286 2HB ASP 42 1HB ASP 42 6.538 0.653 -4.542 287 HA PRO 43 HA PRO 43 10.300 -0.772 -7.791 288 1HB PRO 43 2HB PRO 43 12.934 -1.255 -6.706 289 2HB PRO 43 1HB PRO 43 12.493 -0.283 -8.100 290 1HG PRO 43 2HG PRO 43 13.302 0.638 -5.465 291 2HG PRO 43 1HG PRO 43 12.994 1.600 -6.903 292 1HD PRO 43 2HD PRO 43 11.343 1.418 -4.564 293 2HD PRO 43 1HD PRO 43 10.974 2.275 -6.074 294 NH1 ARG 44 NH1 ARG 44 9.063 -0.997 -0.069 295 NH2 ARG 44 NH2 ARG 44 9.914 0.995 -0.790 296 H ARG 44 H ARG 44 10.735 -1.393 -4.409 297 HA ARG 44 HA ARG 44 11.216 -4.209 -4.510 298 1HB ARG 44 2HB ARG 44 9.699 -2.674 -2.328 299 2HB ARG 44 1HB ARG 44 10.469 -4.230 -2.159 300 1HG ARG 44 2HG ARG 44 12.259 -3.045 -1.381 301 2HG ARG 44 1HG ARG 44 12.612 -2.778 -3.073 302 1HD ARG 44 2HD ARG 44 12.659 -0.586 -2.206 303 2HD ARG 44 1HD ARG 44 11.010 -0.663 -2.802 304 HE ARG 44 HE ARG 44 11.756 -1.106 0.065 305 1HH1 ARG 44 2HH1 ARG 44 9.203 -1.966 0.130 306 2HH1 ARG 44 1HH1 ARG 44 8.167 -0.579 0.075 307 1HH2 ARG 44 1HH2 ARG 44 10.692 1.521 -1.133 308 2HH2 ARG 44 2HH2 ARG 44 9.029 1.441 -0.655 309 H ILE 45 H ILE 45 8.265 -2.297 -4.322 310 HA ILE 45 HA ILE 45 6.488 -4.599 -4.433 311 HB ILE 45 HB ILE 45 6.282 -1.788 -3.868 312 1HG1 ILE 45 2HG1 ILE 45 3.801 -3.494 -4.003 313 2HG1 ILE 45 1HG1 ILE 45 5.075 -3.940 -2.888 314 1HG2 ILE 45 1HG2 ILE 45 5.725 -1.309 -6.198 315 2HG2 ILE 45 3HG2 ILE 45 4.397 -2.461 -6.151 316 3HG2 ILE 45 2HG2 ILE 45 4.344 -1.010 -5.164 317 1HD1 ILE 45 3HD1 ILE 45 5.013 -1.452 -2.092 318 2HD1 ILE 45 2HD1 ILE 45 3.470 -1.371 -2.930 319 3HD1 ILE 45 1HD1 ILE 45 3.694 -2.497 -1.604 320 H ALA 46 H ALA 46 5.417 -5.367 -6.255 321 HA ALA 46 HA ALA 46 6.600 -4.589 -8.873 322 1HB ALA 46 3HB ALA 46 5.336 -7.163 -7.878 323 2HB ALA 46 2HB ALA 46 5.748 -6.875 -9.566 324 3HB ALA 46 1HB ALA 46 7.005 -6.868 -8.349 325 OH TYR 47 OH TYR 47 3.965 -10.526 -10.106 326 H TYR 47 H TYR 47 3.624 -5.515 -7.278 327 HA TYR 47 HA TYR 47 1.997 -3.539 -8.577 328 1HB TYR 47 2HB TYR 47 0.560 -5.433 -9.854 329 2HB TYR 47 1HB TYR 47 1.973 -4.751 -10.620 330 HD1 TYR 47 HD2 TYR 47 1.064 -7.568 -8.296 331 HD2 TYR 47 HD1 TYR 47 3.591 -6.227 -11.456 332 HE1 TYR 47 HE2 TYR 47 2.071 -9.791 -8.445 333 HE2 TYR 47 HE1 TYR 47 4.593 -8.454 -11.596 334 HH TYR 47 HH TYR 47 3.933 -10.807 -11.024 335 H GLY 48 H GLY 48 -0.475 -4.620 -8.437 336 1HA GLY 48 2HA GLY 48 -0.709 -5.741 -5.670 337 2HA GLY 48 1HA GLY 48 -1.725 -4.412 -6.225 338 H ILE 49 H ILE 49 -1.572 -7.722 -5.871 339 HA ILE 49 HA ILE 49 -3.158 -8.454 -8.233 340 HB ILE 49 HB ILE 49 -2.555 -10.029 -5.674 341 1HG1 ILE 49 2HG1 ILE 49 -0.410 -9.638 -6.728 342 2HG1 ILE 49 1HG1 ILE 49 -0.887 -11.269 -7.105 343 1HG2 ILE 49 2HG2 ILE 49 -3.794 -10.882 -8.312 344 2HG2 ILE 49 1HG2 ILE 49 -3.098 -12.030 -7.179 345 3HG2 ILE 49 3HG2 ILE 49 -4.464 -11.043 -6.698 346 1HD1 ILE 49 1HD1 ILE 49 -1.851 -10.312 -9.329 347 2HD1 ILE 49 3HD1 ILE 49 -0.918 -8.871 -8.953 348 3HD1 ILE 49 2HD1 ILE 49 -0.109 -10.412 -9.170 349 H CYS 50 H CYS 50 -5.179 -7.713 -8.350 350 HA CYS 50 HA CYS 50 -6.816 -7.396 -5.889 351 1HB CYS 50 2HB CYS 50 -7.851 -6.581 -8.575 352 2HB CYS 50 1HB CYS 50 -8.016 -5.795 -7.037 353 HA PRO 51 HA PRO 51 -9.344 -10.928 -6.908 354 1HB PRO 51 2HB PRO 51 -11.923 -9.731 -6.508 355 2HB PRO 51 1HB PRO 51 -11.007 -10.700 -5.367 356 1HG PRO 51 2HG PRO 51 -11.437 -7.806 -5.347 357 2HG PRO 51 1HG PRO 51 -10.717 -8.807 -4.095 358 1HD PRO 51 2HD PRO 51 -9.349 -7.006 -5.863 359 2HD PRO 51 1HD PRO 51 -8.599 -8.119 -4.704 360 H LEU 52 H LEU 52 -10.402 -7.816 -8.111 361 HA LEU 52 HA LEU 52 -11.507 -8.965 -10.603 362 1HB LEU 52 2HB LEU 52 -11.416 -6.186 -9.348 363 2HB LEU 52 1HB LEU 52 -11.834 -6.372 -11.040 364 HG LEU 52 HG LEU 52 -13.667 -7.993 -10.370 365 1HD1 LEU 52 2HD1 LEU 52 -12.640 -7.251 -7.615 366 2HD1 LEU 52 1HD1 LEU 52 -14.340 -7.634 -7.825 367 3HD1 LEU 52 3HD1 LEU 52 -13.120 -8.822 -8.234 368 1HD2 LEU 52 1HD2 LEU 52 -13.813 -5.193 -9.163 369 2HD2 LEU 52 3HD2 LEU 52 -14.168 -5.612 -10.831 370 3HD2 LEU 52 2HD2 LEU 52 -15.196 -6.208 -9.542 371 H ALA 53 H ALA 53 -9.497 -9.859 -11.184 372 HA ALA 53 HA ALA 53 -7.679 -9.998 -12.598 373 1HB ALA 53 3HB ALA 53 -9.040 -8.078 -13.803 374 2HB ALA 53 2HB ALA 53 -7.772 -7.026 -13.191 375 3HB ALA 53 1HB ALA 53 -7.369 -8.358 -14.259 Start of MODEL 17 Raw file had 375 H/Q atoms Start of MODEL 17 1 1H ASP 1 2H ASP 1 11.005 2.168 -10.604 2 2H ASP 1 1H ASP 1 12.614 2.525 -10.190 3 3H ASP 1 3H ASP 1 11.535 3.782 -10.572 4 HA ASP 1 HA ASP 1 12.947 3.452 -12.428 5 1HB ASP 1 2HB ASP 1 13.684 1.143 -11.965 6 2HB ASP 1 1HB ASP 1 12.054 0.536 -12.185 7 NH1 ARG 2 NH2 ARG 2 8.057 -2.560 -16.493 8 NH2 ARG 2 NH1 ARG 2 6.125 -2.284 -17.682 9 H ARG 2 H ARG 2 10.044 1.474 -12.196 10 HA ARG 2 HA ARG 2 8.627 3.273 -14.101 11 1HB ARG 2 2HB ARG 2 9.635 1.074 -15.159 12 2HB ARG 2 1HB ARG 2 8.343 0.251 -14.306 13 1HG ARG 2 2HG ARG 2 6.685 1.789 -15.440 14 2HG ARG 2 1HG ARG 2 8.014 2.525 -16.320 15 1HD ARG 2 2HD ARG 2 7.040 0.849 -17.778 16 2HD ARG 2 1HD ARG 2 8.579 0.196 -17.223 17 HE ARG 2 HE ARG 2 6.288 -0.532 -15.542 18 1HH1 ARG 2 1HH2 ARG 2 8.724 -2.185 -15.847 19 2HH1 ARG 2 2HH2 ARG 2 8.185 -3.476 -16.872 20 1HH2 ARG 2 2HH1 ARG 2 5.344 -1.708 -17.923 21 2HH2 ARG 2 1HH1 ARG 2 6.223 -3.192 -18.089 22 H ILE 3 H ILE 3 8.404 0.579 -11.829 23 HA ILE 3 HA ILE 3 5.575 1.017 -11.285 24 HB ILE 3 HB ILE 3 6.644 -1.244 -11.222 25 1HG1 ILE 3 2HG1 ILE 3 5.822 -1.872 -8.817 26 2HG1 ILE 3 1HG1 ILE 3 5.359 -0.194 -8.674 27 1HG2 ILE 3 3HG2 ILE 3 8.810 -0.155 -9.995 28 2HG2 ILE 3 2HG2 ILE 3 7.977 -0.812 -8.595 29 3HG2 ILE 3 1HG2 ILE 3 8.421 -1.863 -9.926 30 1HD1 ILE 3 3HD1 ILE 3 4.495 -2.046 -10.942 31 2HD1 ILE 3 2HD1 ILE 3 3.501 -1.643 -9.551 32 3HD1 ILE 3 1HD1 ILE 3 3.950 -0.394 -10.702 33 H CYS 4 H CYS 4 5.875 3.280 -10.818 34 HA CYS 4 HA CYS 4 7.145 3.980 -8.255 35 1HB CYS 4 2HB CYS 4 6.126 5.436 -10.669 36 2HB CYS 4 1HB CYS 4 6.167 6.335 -9.169 37 H THR 5 H THR 5 5.003 2.288 -8.156 38 HA THR 5 HA THR 5 2.702 3.779 -7.057 39 HB THR 5 HB THR 5 2.627 0.810 -6.726 40 HG1 THR 5 HG1 THR 5 3.239 1.964 -9.238 41 1HG2 THR 5 2HG2 THR 5 1.130 2.717 -8.611 42 2HG2 THR 5 1HG2 THR 5 0.636 1.077 -8.216 43 3HG2 THR 5 3HG2 THR 5 0.589 2.331 -6.984 44 H ASN 6 H ASN 6 1.947 2.273 -4.954 45 HA ASN 6 HA ASN 6 4.118 1.725 -3.084 46 1HB ASN 6 2HB ASN 6 2.337 4.165 -2.672 47 2HB ASN 6 1HB ASN 6 3.282 3.458 -1.391 48 1HD2 ASN 6 2HD2 ASN 6 5.082 6.015 -3.778 49 2HD2 ASN 6 1HD2 ASN 6 3.394 5.768 -3.828 50 H CYS 7 H CYS 7 3.298 1.239 -0.918 51 HA CYS 7 HA CYS 7 1.182 -0.677 -0.992 52 1HB CYS 7 2HB CYS 7 2.905 -1.183 0.441 53 2HB CYS 7 1HB CYS 7 3.135 0.452 0.936 54 H CYS 8 H CYS 8 1.585 2.221 0.967 55 HA CYS 8 HA CYS 8 -1.050 2.443 1.981 56 1HB CYS 8 2HB CYS 8 0.588 3.703 3.056 57 2HB CYS 8 1HB CYS 8 1.288 4.247 1.576 58 H ALA 9 H ALA 9 0.547 4.281 -0.464 59 HA ALA 9 HA ALA 9 -1.894 5.399 -1.611 60 1HB ALA 9 1HB ALA 9 0.694 6.276 -1.479 61 2HB ALA 9 3HB ALA 9 0.684 5.648 -3.114 62 3HB ALA 9 2HB ALA 9 -0.466 6.886 -2.648 63 H GLY 10 H GLY 10 -1.647 2.496 -1.688 64 1HA GLY 10 2HA GLY 10 -1.116 1.720 -4.436 65 2HA GLY 10 1HA GLY 10 -1.773 0.689 -3.167 66 H THR 11 H THR 11 -3.621 -0.092 -3.890 67 HA THR 11 HA THR 11 -5.773 1.751 -4.772 68 HB THR 11 HB THR 11 -4.921 -0.731 -6.386 69 HG1 THR 11 HG1 THR 11 -3.598 0.932 -6.828 70 1HG2 THR 11 2HG2 THR 11 -7.101 1.411 -6.807 71 2HG2 THR 11 1HG2 THR 11 -6.605 0.248 -8.027 72 3HG2 THR 11 3HG2 THR 11 -7.400 -0.303 -6.563 73 H LYS 12 H LYS 12 -7.209 1.490 -3.311 74 HA LYS 12 HA LYS 12 -7.690 -0.629 -1.573 75 1HB LYS 12 2HB LYS 12 -9.415 1.569 -2.678 76 2HB LYS 12 1HB LYS 12 -10.210 0.294 -1.781 77 1HG LYS 12 2HG LYS 12 -8.458 0.675 0.081 78 2HG LYS 12 1HG LYS 12 -7.983 2.102 -0.817 79 1HD LYS 12 2HD LYS 12 -9.552 2.893 0.801 80 2HD LYS 12 1HD LYS 12 -10.415 2.855 -0.716 81 1HE LYS 12 2HE LYS 12 -10.587 0.342 0.906 82 2HE LYS 12 1HE LYS 12 -11.400 1.749 1.567 83 1HZ LYS 12 2HZ LYS 12 -12.259 1.932 -0.887 84 2HZ LYS 12 1HZ LYS 12 -11.962 0.262 -0.871 85 3HZ LYS 12 3HZ LYS 12 -13.025 0.947 0.261 86 H GLY 13 H GLY 13 -7.811 -2.608 -2.124 87 1HA GLY 13 2HA GLY 13 -9.669 -4.267 -2.757 88 2HA GLY 13 1HA GLY 13 -9.669 -3.473 -4.322 89 H CYS 14 H CYS 14 -6.644 -3.227 -4.208 90 HA CYS 14 HA CYS 14 -6.074 -6.061 -4.973 91 1HB CYS 14 2HB CYS 14 -4.870 -3.462 -5.925 92 2HB CYS 14 1HB CYS 14 -4.295 -5.041 -6.395 93 H LYS 15 H LYS 15 -4.526 -7.129 -4.039 94 HA LYS 15 HA LYS 15 -3.185 -6.042 -1.687 95 1HB LYS 15 2HB LYS 15 -2.969 -8.768 -3.029 96 2HB LYS 15 1HB LYS 15 -2.359 -8.381 -1.440 97 1HG LYS 15 2HG LYS 15 -4.931 -7.552 -1.108 98 2HG LYS 15 1HG LYS 15 -5.199 -8.735 -2.369 99 1HD LYS 15 2HD LYS 15 -4.288 -10.518 -1.045 100 2HD LYS 15 1HD LYS 15 -3.609 -9.405 0.134 101 1HE LYS 15 2HE LYS 15 -5.717 -8.891 1.064 102 2HE LYS 15 1HE LYS 15 -6.598 -9.422 -0.363 103 1HZ LYS 15 2HZ LYS 15 -4.986 -11.355 1.139 104 2HZ LYS 15 1HZ LYS 15 -6.517 -10.899 1.717 105 3HZ LYS 15 3HZ LYS 15 -6.364 -11.605 0.179 106 OH TYR 16 OH TYR 16 -1.725 0.335 -6.612 107 H TYR 16 H TYR 16 -1.610 -4.604 -2.219 108 HA TYR 16 HA TYR 16 0.101 -4.808 -4.503 109 1HB TYR 16 2HB TYR 16 0.114 -3.177 -1.938 110 2HB TYR 16 1HB TYR 16 1.589 -3.224 -2.886 111 HD1 TYR 16 HD1 TYR 16 -2.094 -3.090 -3.686 112 HD2 TYR 16 HD2 TYR 16 1.760 -1.406 -4.343 113 HE1 TYR 16 HE1 TYR 16 -3.060 -1.516 -5.276 114 HE2 TYR 16 HE2 TYR 16 0.793 0.169 -5.927 115 HH TYR 16 HH TYR 16 -1.000 0.660 -7.151 116 H PHE 17 H PHE 17 1.556 -6.235 -4.872 117 HA PHE 17 HA PHE 17 3.123 -7.460 -2.688 118 1HB PHE 17 2HB PHE 17 1.623 -9.160 -3.114 119 2HB PHE 17 1HB PHE 17 1.251 -8.606 -4.724 120 HD1 PHE 17 HD2 PHE 17 3.173 -8.933 -6.488 121 HD2 PHE 17 HD1 PHE 17 2.816 -11.170 -2.883 122 HE1 PHE 17 HE2 PHE 17 4.510 -10.718 -7.461 123 HE2 PHE 17 HE1 PHE 17 4.155 -12.957 -3.851 124 HZ PHE 17 HZ PHE 17 5.016 -12.732 -6.173 125 H SER 18 H SER 18 5.072 -8.411 -3.289 126 HA SER 18 HA SER 18 6.468 -6.918 -5.430 127 1HB SER 18 2HB SER 18 7.524 -6.492 -3.337 128 2HB SER 18 1HB SER 18 7.440 -8.186 -2.843 129 HG SER 18 HG SER 18 8.948 -6.970 -4.866 130 H ASP 19 H ASP 19 7.230 -7.879 -7.065 131 HA ASP 19 HA ASP 19 6.669 -10.369 -8.065 132 1HB ASP 19 2HB ASP 19 8.778 -9.989 -9.543 133 2HB ASP 19 1HB ASP 19 7.497 -8.805 -9.596 134 H ASP 20 H ASP 20 9.107 -9.739 -5.709 135 HA ASP 20 HA ASP 20 10.949 -11.816 -6.181 136 1HB ASP 20 2HB ASP 20 11.653 -11.470 -3.924 137 2HB ASP 20 1HB ASP 20 10.967 -9.924 -4.385 138 H GLY 21 H GLY 21 7.762 -11.887 -4.875 139 1HA GLY 21 2HA GLY 21 6.462 -13.984 -5.179 140 2HA GLY 21 1HA GLY 21 7.851 -14.853 -4.524 141 H THR 22 H THR 22 6.773 -11.715 -3.331 142 HA THR 22 HA THR 22 5.517 -12.987 -0.971 143 HB THR 22 HB THR 22 7.880 -11.079 -0.866 144 HG1 THR 22 HG1 THR 22 8.778 -12.947 -0.868 145 1HG2 THR 22 1HG2 THR 22 6.060 -12.237 1.335 146 2HG2 THR 22 3HG2 THR 22 7.688 -11.673 1.680 147 3HG2 THR 22 2HG2 THR 22 6.477 -10.546 1.099 148 H PHE 23 H PHE 23 3.977 -11.854 -0.038 149 HA PHE 23 HA PHE 23 2.842 -9.584 -1.436 150 1HB PHE 23 2HB PHE 23 1.366 -11.219 -0.513 151 2HB PHE 23 1HB PHE 23 2.181 -11.209 1.028 152 HD1 PHE 23 HD2 PHE 23 0.533 -8.655 -1.211 153 HD2 PHE 23 HD1 PHE 23 0.972 -10.183 2.747 154 HE1 PHE 23 HE2 PHE 23 -1.065 -6.999 -0.385 155 HE2 PHE 23 HE1 PHE 23 -0.631 -8.516 3.565 156 HZ PHE 23 HZ PHE 23 -1.647 -6.921 2.000 157 H VAL 24 H VAL 24 2.979 -7.498 -0.915 158 HA VAL 24 HA VAL 24 4.949 -6.665 1.116 159 HB VAL 24 HB VAL 24 3.499 -5.113 -1.098 160 1HG1 VAL 24 3HG1 VAL 24 5.833 -4.356 0.662 161 2HG1 VAL 24 2HG1 VAL 24 5.349 -3.480 -0.781 162 3HG1 VAL 24 1HG1 VAL 24 4.258 -3.568 0.591 163 1HG2 VAL 24 1HG2 VAL 24 5.210 -7.052 -1.694 164 2HG2 VAL 24 3HG2 VAL 24 5.356 -5.503 -2.491 165 3HG2 VAL 24 2HG2 VAL 24 6.420 -5.908 -1.157 166 H CYS 25 H CYS 25 1.795 -5.541 0.057 167 HA CYS 25 HA CYS 25 0.467 -5.631 2.566 168 1HB CYS 25 2HB CYS 25 0.895 -3.773 3.562 169 2HB CYS 25 1HB CYS 25 2.188 -3.451 2.443 170 H GLU 26 H GLU 26 -1.587 -4.239 2.434 171 HA GLU 26 HA GLU 26 -2.701 -4.586 -0.284 172 1HB GLU 26 2HB GLU 26 -3.829 -4.243 2.474 173 2HB GLU 26 1HB GLU 26 -4.843 -3.848 1.111 174 1HG GLU 26 2HG GLU 26 -5.120 -6.019 0.461 175 2HG GLU 26 1HG GLU 26 -3.455 -6.461 0.773 176 H GLY 27 H GLY 27 -3.798 -3.074 -1.416 177 1HA GLY 27 2HA GLY 27 -2.741 -0.377 -1.351 178 2HA GLY 27 1HA GLY 27 -4.036 -0.980 -2.405 179 H GLU 28 H GLU 28 -3.513 1.213 -0.054 180 HA GLU 28 HA GLU 28 -6.221 0.869 1.170 181 1HB GLU 28 2HB GLU 28 -4.031 2.672 2.255 182 2HB GLU 28 1HB GLU 28 -5.435 2.070 3.107 183 1HG GLU 28 2HG GLU 28 -3.125 0.327 2.132 184 2HG GLU 28 1HG GLU 28 -3.318 0.900 3.769 185 H SER 29 H SER 29 -4.714 2.721 -1.142 186 HA SER 29 HA SER 29 -6.116 5.247 -0.547 187 1HB SER 29 2HB SER 29 -4.032 5.660 -1.595 188 2HB SER 29 1HB SER 29 -4.193 4.296 -2.700 189 HG SER 29 HG SER 29 -5.928 6.554 -2.756 190 H ASP 30 H ASP 30 -8.172 5.595 -1.138 191 HA ASP 30 HA ASP 30 -9.563 3.668 -2.835 192 1HB ASP 30 2HB ASP 30 -10.616 4.966 -0.823 193 2HB ASP 30 1HB ASP 30 -10.676 6.342 -1.902 194 HA PRO 31 HA PRO 31 -8.367 6.023 -6.492 195 1HB PRO 31 2HB PRO 31 -10.427 4.836 -8.135 196 2HB PRO 31 1HB PRO 31 -8.722 4.431 -8.077 197 1HG PRO 31 2HG PRO 31 -10.959 2.921 -6.982 198 2HG PRO 31 1HG PRO 31 -9.270 2.447 -7.070 199 1HD PRO 31 2HD PRO 31 -10.729 3.245 -4.723 200 2HD PRO 31 1HD PRO 31 -9.001 2.862 -4.830 201 NH1 ARG 32 NH1 ARG 32 -14.090 9.686 -9.158 202 NH2 ARG 32 NH2 ARG 32 -15.280 11.624 -8.963 203 H ARG 32 H ARG 32 -9.044 7.868 -5.474 204 HA ARG 32 HA ARG 32 -10.866 9.549 -6.759 205 1HB ARG 32 2HB ARG 32 -12.056 7.920 -4.571 206 2HB ARG 32 1HB ARG 32 -12.252 9.628 -4.279 207 1HG ARG 32 2HG ARG 32 -12.895 8.541 -7.019 208 2HG ARG 32 1HG ARG 32 -14.030 8.291 -5.707 209 1HD ARG 32 2HD ARG 32 -14.048 10.781 -5.298 210 2HD ARG 32 1HD ARG 32 -12.966 10.991 -6.672 211 HE ARG 32 HE ARG 32 -15.808 10.148 -6.804 212 1HH1 ARG 32 2HH1 ARG 32 -13.698 8.873 -8.727 213 2HH1 ARG 32 1HH1 ARG 32 -13.967 9.839 -10.138 214 1HH2 ARG 32 1HH2 ARG 32 -15.787 12.264 -8.385 215 2HH2 ARG 32 2HH2 ARG 32 -15.174 11.809 -9.940 216 H ASN 33 H ASN 33 -9.333 8.686 -3.728 217 HA ASN 33 HA ASN 33 -8.852 11.494 -3.008 218 1HB ASN 33 2HB ASN 33 -7.728 10.437 -0.957 219 2HB ASN 33 1HB ASN 33 -9.449 10.165 -1.129 220 1HD2 ASN 33 2HD2 ASN 33 -8.936 6.743 -0.689 221 2HD2 ASN 33 1HD2 ASN 33 -9.810 8.141 -0.292 222 HA PRO 34 HA PRO 34 -4.461 11.090 -4.129 223 1HB PRO 34 2HB PRO 34 -3.599 13.475 -2.969 224 2HB PRO 34 1HB PRO 34 -4.320 13.360 -4.566 225 1HG PRO 34 2HG PRO 34 -5.534 14.388 -2.045 226 2HG PRO 34 1HG PRO 34 -5.967 14.753 -3.711 227 1HD PRO 34 2HD PRO 34 -7.330 12.921 -1.939 228 2HD PRO 34 1HD PRO 34 -7.665 13.193 -3.658 229 H LYS 35 H LYS 35 -5.425 9.531 -2.112 230 HA LYS 35 HA LYS 35 -4.155 10.068 0.439 231 1HB LYS 35 2HB LYS 35 -6.188 8.609 0.180 232 2HB LYS 35 1HB LYS 35 -5.225 7.440 -0.698 233 1HG LYS 35 2HG LYS 35 -5.252 6.593 1.514 234 2HG LYS 35 1HG LYS 35 -3.696 7.379 1.419 235 1HD LYS 35 2HD LYS 35 -4.264 8.626 3.231 236 2HD LYS 35 1HD LYS 35 -5.468 9.443 2.258 237 1HE LYS 35 2HE LYS 35 -7.138 7.690 2.849 238 2HE LYS 35 1HE LYS 35 -5.927 6.876 3.834 239 1HZ LYS 35 3HZ LYS 35 -5.734 8.912 5.152 240 2HZ LYS 35 2HZ LYS 35 -6.984 9.611 4.239 241 3HZ LYS 35 1HZ LYS 35 -7.296 8.245 5.200 242 H ALA 36 H ALA 36 -2.043 10.119 0.602 243 HA ALA 36 HA ALA 36 -0.419 7.837 -0.257 244 1HB ALA 36 2HB ALA 36 0.103 10.634 -1.363 245 2HB ALA 36 1HB ALA 36 1.164 9.250 -1.585 246 3HB ALA 36 3HB ALA 36 -0.441 9.249 -2.295 247 H CYS 37 H CYS 37 0.492 7.400 1.551 248 HA CYS 37 HA CYS 37 1.275 9.382 3.527 249 1HB CYS 37 2HB CYS 37 2.232 6.538 3.768 250 2HB CYS 37 1HB CYS 37 1.660 7.626 4.980 251 HA PRO 38 HA PRO 38 5.665 8.080 2.093 252 1HB PRO 38 2HB PRO 38 5.743 6.896 -0.491 253 2HB PRO 38 1HB PRO 38 5.976 6.077 1.046 254 1HG PRO 38 2HG PRO 38 3.686 5.919 -0.759 255 2HG PRO 38 1HG PRO 38 3.998 4.961 0.682 256 1HD PRO 38 2HD PRO 38 2.162 7.197 0.348 257 2HD PRO 38 1HD PRO 38 2.357 6.169 1.775 258 NH1 ARG 39 NH1 ARG 39 8.152 13.727 -4.221 259 NH2 ARG 39 NH2 ARG 39 8.606 15.949 -4.099 260 H ARG 39 H ARG 39 7.051 8.741 0.007 261 HA ARG 39 HA ARG 39 5.737 10.982 -1.438 262 1HB ARG 39 2HB ARG 39 6.979 11.713 0.748 263 2HB ARG 39 1HB ARG 39 8.454 11.332 -0.107 264 1HG ARG 39 2HG ARG 39 6.636 13.014 -1.742 265 2HG ARG 39 1HG ARG 39 7.019 13.765 -0.210 266 1HD ARG 39 2HD ARG 39 9.415 13.616 -0.650 267 2HD ARG 39 1HD ARG 39 9.159 12.703 -2.126 268 HE ARG 39 HE ARG 39 8.559 15.576 -1.708 269 1HH1 ARG 39 2HH1 ARG 39 8.035 12.836 -3.788 270 2HH1 ARG 39 1HH1 ARG 39 8.049 13.809 -5.213 271 1HH2 ARG 39 1HH2 ARG 39 8.828 16.753 -3.549 272 2HH2 ARG 39 2HH2 ARG 39 8.513 16.032 -5.092 273 H ASN 40 H ASN 40 7.546 8.256 -1.594 274 HA ASN 40 HA ASN 40 8.843 9.105 -4.155 275 1HB ASN 40 2HB ASN 40 9.949 7.070 -2.175 276 2HB ASN 40 1HB ASN 40 10.764 7.694 -3.603 277 1HD2 ASN 40 2HD2 ASN 40 10.623 9.937 -0.195 278 2HD2 ASN 40 1HD2 ASN 40 9.700 8.520 -0.332 279 H CYS 41 H CYS 41 9.765 6.811 -5.033 280 HA CYS 41 HA CYS 41 7.369 5.376 -5.978 281 1HB CYS 41 2HB CYS 41 10.277 5.455 -6.810 282 2HB CYS 41 1HB CYS 41 9.104 4.436 -7.596 283 H ASP 42 H ASP 42 7.205 3.046 -5.938 284 HA ASP 42 HA ASP 42 8.863 1.747 -3.814 285 1HB ASP 42 2HB ASP 42 6.319 2.101 -3.497 286 2HB ASP 42 1HB ASP 42 6.097 0.823 -4.673 287 HA PRO 43 HA PRO 43 9.947 -0.234 -7.873 288 1HB PRO 43 2HB PRO 43 12.586 -0.788 -6.897 289 2HB PRO 43 1HB PRO 43 12.108 0.395 -8.101 290 1HG PRO 43 2HG PRO 43 12.891 0.851 -5.317 291 2HG PRO 43 1HG PRO 43 12.644 2.036 -6.592 292 1HD PRO 43 2HD PRO 43 10.915 1.539 -4.367 293 2HD PRO 43 1HD PRO 43 10.579 2.575 -5.768 294 NH1 ARG 44 NH2 ARG 44 8.523 -1.230 -0.501 295 NH2 ARG 44 NH1 ARG 44 10.163 -0.737 1.006 296 H ARG 44 H ARG 44 10.286 -1.171 -4.570 297 HA ARG 44 HA ARG 44 10.930 -3.926 -4.857 298 1HB ARG 44 2HB ARG 44 9.085 -2.867 -2.689 299 2HB ARG 44 1HB ARG 44 10.227 -4.188 -2.590 300 1HG ARG 44 2HG ARG 44 12.029 -2.302 -3.120 301 2HG ARG 44 1HG ARG 44 10.771 -1.215 -2.558 302 1HD ARG 44 2HD ARG 44 12.004 -3.524 -0.990 303 2HD ARG 44 1HD ARG 44 12.168 -1.808 -0.638 304 HE ARG 44 HE ARG 44 9.910 -3.483 0.076 305 1HH1 ARG 44 1HH2 ARG 44 8.149 -1.848 -1.193 306 2HH1 ARG 44 2HH2 ARG 44 8.033 -0.389 -0.270 307 1HH2 ARG 44 2HH1 ARG 44 11.025 -0.990 1.445 308 2HH2 ARG 44 1HH1 ARG 44 9.700 0.113 1.260 309 H ILE 45 H ILE 45 7.821 -2.258 -4.707 310 HA ILE 45 HA ILE 45 6.202 -4.616 -4.955 311 HB ILE 45 HB ILE 45 5.805 -1.626 -5.140 312 1HG1 ILE 45 2HG1 ILE 45 4.026 -3.646 -3.752 313 2HG1 ILE 45 1HG1 ILE 45 5.630 -3.362 -3.117 314 1HG2 ILE 45 2HG2 ILE 45 3.668 -3.587 -6.112 315 2HG2 ILE 45 1HG2 ILE 45 3.401 -1.885 -5.770 316 3HG2 ILE 45 3HG2 ILE 45 4.446 -2.353 -7.092 317 1HD1 ILE 45 3HD1 ILE 45 4.587 -0.754 -3.520 318 2HD1 ILE 45 2HD1 ILE 45 3.262 -1.676 -2.843 319 3HD1 ILE 45 1HD1 ILE 45 4.783 -1.584 -1.987 320 H ALA 46 H ALA 46 5.006 -5.274 -6.746 321 HA ALA 46 HA ALA 46 6.137 -4.566 -9.415 322 1HB ALA 46 3HB ALA 46 7.148 -6.642 -8.461 323 2HB ALA 46 2HB ALA 46 5.568 -7.395 -8.471 324 3HB ALA 46 1HB ALA 46 6.322 -6.916 -9.986 325 OH TYR 47 OH TYR 47 6.397 -9.754 -11.645 326 H TYR 47 H TYR 47 3.500 -6.231 -7.751 327 HA TYR 47 HA TYR 47 1.580 -5.073 -9.673 328 1HB TYR 47 2HB TYR 47 0.997 -7.970 -9.371 329 2HB TYR 47 1HB TYR 47 0.995 -6.984 -10.812 330 HD1 TYR 47 HD1 TYR 47 3.100 -6.697 -12.134 331 HD2 TYR 47 HD2 TYR 47 2.939 -9.296 -8.765 332 HE1 TYR 47 HE1 TYR 47 5.172 -7.774 -12.866 333 HE2 TYR 47 HE2 TYR 47 5.014 -10.374 -9.505 334 HH TYR 47 HH TYR 47 6.949 -9.087 -12.061 335 H GLY 48 H GLY 48 -0.687 -5.897 -9.142 336 1HA GLY 48 2HA GLY 48 -1.037 -5.976 -6.164 337 2HA GLY 48 1HA GLY 48 -2.095 -5.070 -7.237 338 H ILE 49 H ILE 49 -1.572 -8.008 -5.703 339 HA ILE 49 HA ILE 49 -3.070 -9.727 -7.537 340 HB ILE 49 HB ILE 49 -2.265 -10.180 -4.617 341 1HG1 ILE 49 2HG1 ILE 49 -0.212 -9.769 -5.861 342 2HG1 ILE 49 1HG1 ILE 49 -0.325 -11.482 -5.551 343 1HG2 ILE 49 2HG2 ILE 49 -3.306 -12.043 -6.777 344 2HG2 ILE 49 1HG2 ILE 49 -2.374 -12.653 -5.419 345 3HG2 ILE 49 3HG2 ILE 49 -3.894 -11.827 -5.139 346 1HD1 ILE 49 1HD1 ILE 49 -1.381 -11.663 -7.934 347 2HD1 ILE 49 3HD1 ILE 49 -0.782 -10.028 -8.170 348 3HD1 ILE 49 2HD1 ILE 49 0.338 -11.333 -7.829 349 H CYS 50 H CYS 50 -4.989 -8.669 -7.802 350 HA CYS 50 HA CYS 50 -6.709 -7.984 -5.525 351 1HB CYS 50 2HB CYS 50 -7.735 -8.002 -8.340 352 2HB CYS 50 1HB CYS 50 -8.007 -6.840 -7.074 353 HA PRO 51 HA PRO 51 -9.047 -11.804 -5.508 354 1HB PRO 51 2HB PRO 51 -11.653 -10.590 -5.263 355 2HB PRO 51 1HB PRO 51 -10.674 -11.309 -3.994 356 1HG PRO 51 2HG PRO 51 -11.178 -8.487 -4.477 357 2HG PRO 51 1HG PRO 51 -10.285 -9.211 -3.148 358 1HD PRO 51 2HD PRO 51 -9.214 -7.766 -5.411 359 2HD PRO 51 1HD PRO 51 -8.300 -8.523 -4.090 360 H LEU 52 H LEU 52 -9.931 -9.146 -7.522 361 HA LEU 52 HA LEU 52 -11.463 -10.771 -9.441 362 1HB LEU 52 2HB LEU 52 -11.823 -8.237 -8.739 363 2HB LEU 52 1HB LEU 52 -10.533 -7.908 -9.868 364 HG LEU 52 HG LEU 52 -11.984 -9.359 -11.564 365 1HD1 LEU 52 3HD1 LEU 52 -14.088 -8.515 -9.516 366 2HD1 LEU 52 2HD1 LEU 52 -14.426 -9.203 -11.095 367 3HD1 LEU 52 1HD1 LEU 52 -13.622 -10.170 -9.874 368 1HD2 LEU 52 2HD2 LEU 52 -12.862 -6.577 -10.674 369 2HD2 LEU 52 1HD2 LEU 52 -11.570 -6.926 -11.811 370 3HD2 LEU 52 3HD2 LEU 52 -13.230 -7.311 -12.227 371 H ALA 53 H ALA 53 -8.709 -11.402 -8.852 372 HA ALA 53 HA ALA 53 -7.653 -11.605 -11.576 373 1HB ALA 53 2HB ALA 53 -6.758 -9.424 -10.346 374 2HB ALA 53 1HB ALA 53 -5.756 -10.551 -9.450 375 3HB ALA 53 3HB ALA 53 -5.616 -10.449 -11.197 Start of MODEL 18 Raw file had 375 H/Q atoms Start of MODEL 18 1 1H ASP 1 2H ASP 1 8.305 1.329 -19.100 2 2H ASP 1 1H ASP 1 7.328 2.312 -20.079 3 3H ASP 1 3H ASP 1 8.732 2.949 -19.369 4 HA ASP 1 HA ASP 1 6.981 3.763 -18.099 5 1HB ASP 1 2HB ASP 1 5.296 2.062 -18.966 6 2HB ASP 1 1HB ASP 1 5.969 0.889 -17.845 7 NH1 ARG 2 NH2 ARG 2 9.832 4.707 -18.103 8 NH2 ARG 2 NH1 ARG 2 8.846 6.742 -18.433 9 H ARG 2 H ARG 2 6.610 3.423 -15.705 10 HA ARG 2 HA ARG 2 8.692 1.790 -14.363 11 1HB ARG 2 2HB ARG 2 9.309 3.843 -12.979 12 2HB ARG 2 1HB ARG 2 9.839 3.878 -14.641 13 1HG ARG 2 2HG ARG 2 7.148 5.079 -14.401 14 2HG ARG 2 1HG ARG 2 8.264 5.838 -13.292 15 1HD ARG 2 2HD ARG 2 8.484 7.096 -15.301 16 2HD ARG 2 1HD ARG 2 9.884 6.030 -15.339 17 HE ARG 2 HE ARG 2 7.467 4.990 -16.667 18 1HH1 ARG 2 1HH2 ARG 2 9.927 3.882 -17.547 19 2HH1 ARG 2 2HH2 ARG 2 10.371 4.816 -18.938 20 1HH2 ARG 2 2HH1 ARG 2 8.202 7.442 -18.124 21 2HH2 ARG 2 1HH1 ARG 2 9.371 6.879 -19.274 22 H ILE 3 H ILE 3 7.959 0.873 -12.556 23 HA ILE 3 HA ILE 3 5.214 1.206 -11.732 24 HB ILE 3 HB ILE 3 6.444 -0.976 -11.578 25 1HG1 ILE 3 2HG1 ILE 3 5.821 -1.555 -9.167 26 2HG1 ILE 3 1HG1 ILE 3 5.444 0.134 -8.916 27 1HG2 ILE 3 2HG2 ILE 3 8.645 0.267 -10.704 28 2HG2 ILE 3 1HG2 ILE 3 7.948 -0.092 -9.135 29 3HG2 ILE 3 3HG2 ILE 3 8.306 -1.394 -10.249 30 1HD1 ILE 3 1HD1 ILE 3 4.208 -1.369 -11.247 31 2HD1 ILE 3 3HD1 ILE 3 3.515 -1.497 -9.639 32 3HD1 ILE 3 2HD1 ILE 3 3.614 0.069 -10.429 33 H CYS 4 H CYS 4 4.667 3.116 -10.843 34 HA CYS 4 HA CYS 4 6.349 4.128 -8.620 35 1HB CYS 4 2HB CYS 4 5.060 5.437 -10.971 36 2HB CYS 4 1HB CYS 4 5.037 6.364 -9.497 37 H THR 5 H THR 5 4.208 2.332 -8.524 38 HA THR 5 HA THR 5 2.085 3.750 -6.996 39 HB THR 5 HB THR 5 1.501 1.827 -8.633 40 HG1 THR 5 HG1 THR 5 0.597 2.454 -6.255 41 1HG2 THR 5 2HG2 THR 5 3.499 0.320 -7.726 42 2HG2 THR 5 1HG2 THR 5 2.440 0.006 -6.361 43 3HG2 THR 5 3HG2 THR 5 1.945 -0.454 -7.981 44 H ASN 6 H ASN 6 1.647 3.031 -4.794 45 HA ASN 6 HA ASN 6 3.894 1.723 -3.338 46 1HB ASN 6 2HB ASN 6 2.624 4.224 -2.159 47 2HB ASN 6 1HB ASN 6 4.165 3.489 -1.763 48 1HD2 ASN 6 2HD2 ASN 6 4.238 6.580 -4.175 49 2HD2 ASN 6 1HD2 ASN 6 3.034 6.231 -3.030 50 H CYS 7 H CYS 7 3.233 1.040 -1.131 51 HA CYS 7 HA CYS 7 0.769 -0.318 -1.133 52 1HB CYS 7 2HB CYS 7 2.400 -1.143 0.328 53 2HB CYS 7 1HB CYS 7 2.804 0.431 0.928 54 H CYS 8 H CYS 8 1.690 2.794 0.032 55 HA CYS 8 HA CYS 8 -0.804 3.453 1.386 56 1HB CYS 8 2HB CYS 8 1.231 4.472 2.074 57 2HB CYS 8 1HB CYS 8 1.647 4.952 0.471 58 H ALA 9 H ALA 9 0.817 4.728 -1.437 59 HA ALA 9 HA ALA 9 -1.705 5.650 -2.691 60 1HB ALA 9 1HB ALA 9 0.422 7.091 -2.631 61 2HB ALA 9 3HB ALA 9 1.170 5.923 -3.707 62 3HB ALA 9 2HB ALA 9 -0.226 6.842 -4.243 63 H GLY 10 H GLY 10 -2.195 3.300 -2.668 64 1HA GLY 10 2HA GLY 10 -1.131 1.881 -5.084 65 2HA GLY 10 1HA GLY 10 -1.748 1.079 -3.675 66 H THR 11 H THR 11 -3.745 0.388 -3.751 67 HA THR 11 HA THR 11 -5.975 1.573 -5.133 68 HB THR 11 HB THR 11 -4.602 -0.854 -6.439 69 HG1 THR 11 HG1 THR 11 -4.004 1.020 -7.337 70 1HG2 THR 11 3HG2 THR 11 -7.443 0.268 -6.835 71 2HG2 THR 11 2HG2 THR 11 -6.644 -0.779 -7.997 72 3HG2 THR 11 1HG2 THR 11 -7.052 -1.388 -6.405 73 H LYS 12 H LYS 12 -7.301 1.308 -3.527 74 HA LYS 12 HA LYS 12 -7.485 -0.417 -1.459 75 1HB LYS 12 2HB LYS 12 -9.023 1.498 -1.906 76 2HB LYS 12 1HB LYS 12 -9.889 0.514 -3.063 77 1HG LYS 12 2HG LYS 12 -11.130 -0.399 -1.401 78 2HG LYS 12 1HG LYS 12 -9.701 -0.990 -0.585 79 1HD LYS 12 2HD LYS 12 -10.576 1.914 -0.327 80 2HD LYS 12 1HD LYS 12 -11.241 0.664 0.704 81 1HE LYS 12 2HE LYS 12 -8.241 1.027 0.417 82 2HE LYS 12 1HE LYS 12 -9.174 1.913 1.619 83 1HZ LYS 12 2HZ LYS 12 -9.988 -0.695 1.847 84 2HZ LYS 12 1HZ LYS 12 -8.306 -0.775 1.632 85 3HZ LYS 12 3HZ LYS 12 -8.958 0.153 2.902 86 H GLY 13 H GLY 13 -7.915 -2.478 -1.061 87 1HA GLY 13 2HA GLY 13 -8.827 -4.629 -1.316 88 2HA GLY 13 1HA GLY 13 -9.493 -4.161 -2.866 89 H CYS 14 H CYS 14 -6.601 -3.275 -3.732 90 HA CYS 14 HA CYS 14 -5.925 -5.914 -4.776 91 1HB CYS 14 2HB CYS 14 -4.636 -3.196 -5.070 92 2HB CYS 14 1HB CYS 14 -4.022 -4.634 -5.835 93 H LYS 15 H LYS 15 -4.536 -7.292 -3.949 94 HA LYS 15 HA LYS 15 -3.155 -6.687 -1.453 95 1HB LYS 15 2HB LYS 15 -2.943 -9.176 -3.213 96 2HB LYS 15 1HB LYS 15 -2.520 -9.062 -1.519 97 1HG LYS 15 2HG LYS 15 -5.037 -8.375 -1.182 98 2HG LYS 15 1HG LYS 15 -5.281 -9.014 -2.784 99 1HD LYS 15 2HD LYS 15 -5.537 -11.038 -1.778 100 2HD LYS 15 1HD LYS 15 -3.797 -11.046 -1.572 101 1HE LYS 15 2HE LYS 15 -4.202 -9.751 0.639 102 2HE LYS 15 1HE LYS 15 -5.902 -10.156 0.433 103 1HZ LYS 15 2HZ LYS 15 -3.729 -12.160 0.440 104 2HZ LYS 15 1HZ LYS 15 -4.626 -11.728 1.816 105 3HZ LYS 15 3HZ LYS 15 -5.402 -12.449 0.489 106 OH TYR 16 OH TYR 16 -3.188 0.118 -1.955 107 H TYR 16 H TYR 16 -1.645 -5.072 -1.987 108 HA TYR 16 HA TYR 16 0.103 -5.062 -4.205 109 1HB TYR 16 2HB TYR 16 0.930 -4.250 -1.435 110 2HB TYR 16 1HB TYR 16 1.547 -3.600 -2.948 111 HD1 TYR 16 HD1 TYR 16 -0.867 -2.872 -4.481 112 HD2 TYR 16 HD2 TYR 16 -0.125 -2.709 -0.320 113 HE1 TYR 16 HE1 TYR 16 -2.536 -1.095 -4.254 114 HE2 TYR 16 HE2 TYR 16 -1.778 -0.938 -0.072 115 HH TYR 16 HH TYR 16 -2.844 0.728 -1.298 116 H PHE 17 H PHE 17 1.801 -6.219 -4.713 117 HA PHE 17 HA PHE 17 3.213 -7.804 -2.683 118 1HB PHE 17 2HB PHE 17 1.668 -9.394 -3.201 119 2HB PHE 17 1HB PHE 17 1.324 -8.768 -4.793 120 HD1 PHE 17 HD1 PHE 17 3.287 -9.059 -6.543 121 HD2 PHE 17 HD2 PHE 17 2.778 -11.424 -3.040 122 HE1 PHE 17 HE1 PHE 17 4.588 -10.840 -7.555 123 HE2 PHE 17 HE2 PHE 17 4.076 -13.210 -4.040 124 HZ PHE 17 HZ PHE 17 5.001 -12.926 -6.340 125 H SER 18 H SER 18 5.134 -8.641 -3.342 126 HA SER 18 HA SER 18 6.520 -7.069 -5.427 127 1HB SER 18 2HB SER 18 7.457 -6.678 -3.250 128 2HB SER 18 1HB SER 18 7.518 -8.410 -2.888 129 HG SER 18 HG SER 18 9.153 -8.621 -4.093 130 H ASP 19 H ASP 19 7.236 -8.046 -7.083 131 HA ASP 19 HA ASP 19 6.666 -10.415 -8.222 132 1HB ASP 19 2HB ASP 19 8.646 -10.066 -9.696 133 2HB ASP 19 1HB ASP 19 7.722 -8.603 -9.436 134 H ASP 20 H ASP 20 9.261 -10.188 -5.870 135 HA ASP 20 HA ASP 20 10.741 -12.491 -6.630 136 1HB ASP 20 2HB ASP 20 11.613 -12.512 -4.359 137 2HB ASP 20 1HB ASP 20 11.404 -10.833 -4.825 138 H GLY 21 H GLY 21 7.717 -12.213 -4.973 139 1HA GLY 21 2HA GLY 21 6.182 -14.197 -5.232 140 2HA GLY 21 1HA GLY 21 7.528 -15.186 -4.666 141 H THR 22 H THR 22 6.690 -11.969 -3.492 142 HA THR 22 HA THR 22 5.650 -13.130 -0.966 143 HB THR 22 HB THR 22 8.037 -11.250 -1.217 144 HG1 THR 22 HG1 THR 22 7.454 -13.871 -0.346 145 1HG2 THR 22 1HG2 THR 22 6.382 -12.112 1.233 146 2HG2 THR 22 3HG2 THR 22 8.048 -11.569 1.373 147 3HG2 THR 22 2HG2 THR 22 6.816 -10.469 0.785 148 H PHE 23 H PHE 23 4.040 -12.071 -0.123 149 HA PHE 23 HA PHE 23 2.843 -9.833 -1.487 150 1HB PHE 23 2HB PHE 23 1.400 -11.423 -0.522 151 2HB PHE 23 1HB PHE 23 2.312 -11.509 0.952 152 HD1 PHE 23 HD1 PHE 23 -0.231 -9.571 -0.896 153 HD2 PHE 23 HD2 PHE 23 1.988 -9.832 2.738 154 HE1 PHE 23 HE1 PHE 23 -1.758 -7.964 0.166 155 HE2 PHE 23 HE2 PHE 23 0.458 -8.229 3.784 156 HZ PHE 23 HZ PHE 23 -1.416 -7.298 2.502 157 H VAL 24 H VAL 24 2.632 -7.749 -0.754 158 HA VAL 24 HA VAL 24 4.713 -6.791 1.142 159 HB VAL 24 HB VAL 24 3.221 -5.374 -1.136 160 1HG1 VAL 24 1HG1 VAL 24 5.432 -4.462 0.726 161 2HG1 VAL 24 3HG1 VAL 24 5.131 -3.697 -0.821 162 3HG1 VAL 24 2HG1 VAL 24 3.882 -3.677 0.411 163 1HG2 VAL 24 1HG2 VAL 24 5.057 -7.251 -1.631 164 2HG2 VAL 24 3HG2 VAL 24 5.124 -5.725 -2.489 165 3HG2 VAL 24 2HG2 VAL 24 6.185 -6.015 -1.123 166 H CYS 25 H CYS 25 1.568 -5.475 0.082 167 HA CYS 25 HA CYS 25 0.476 -5.625 2.807 168 1HB CYS 25 2HB CYS 25 0.788 -3.582 3.475 169 2HB CYS 25 1HB CYS 25 1.922 -3.357 2.178 170 H GLU 26 H GLU 26 -1.748 -4.378 2.766 171 HA GLU 26 HA GLU 26 -3.138 -5.353 0.328 172 1HB GLU 26 2HB GLU 26 -3.868 -5.065 3.168 173 2HB GLU 26 1HB GLU 26 -5.160 -4.618 2.092 174 1HG GLU 26 2HG GLU 26 -3.681 -7.204 1.527 175 2HG GLU 26 1HG GLU 26 -4.896 -7.166 2.789 176 H GLY 27 H GLY 27 -4.816 -4.353 -0.606 177 1HA GLY 27 2HA GLY 27 -4.449 -1.793 -1.627 178 2HA GLY 27 1HA GLY 27 -5.968 -2.649 -1.657 179 H GLU 28 H GLU 28 -4.238 -0.138 -0.318 180 HA GLU 28 HA GLU 28 -6.350 0.484 1.689 181 1HB GLU 28 2HB GLU 28 -3.391 0.526 1.824 182 2HB GLU 28 1HB GLU 28 -4.102 2.012 2.407 183 1HG GLU 28 2HG GLU 28 -4.004 0.641 4.336 184 2HG GLU 28 1HG GLU 28 -5.679 0.512 3.841 185 H SER 29 H SER 29 -4.750 1.658 -1.112 186 HA SER 29 HA SER 29 -5.313 4.465 -0.722 187 1HB SER 29 2HB SER 29 -3.810 4.498 -2.449 188 2HB SER 29 1HB SER 29 -4.019 2.767 -2.697 189 HG SER 29 HG SER 29 -5.132 3.244 -4.400 190 H ASP 30 H ASP 30 -7.281 5.358 -0.675 191 HA ASP 30 HA ASP 30 -9.598 3.987 -1.792 192 1HB ASP 30 2HB ASP 30 -10.251 5.131 0.110 193 2HB ASP 30 1HB ASP 30 -9.111 6.433 -0.115 194 HA PRO 31 HA PRO 31 -8.606 5.805 -5.760 195 1HB PRO 31 2HB PRO 31 -10.811 4.823 -7.188 196 2HB PRO 31 1HB PRO 31 -9.341 3.933 -6.836 197 1HG PRO 31 2HG PRO 31 -12.019 3.675 -5.568 198 2HG PRO 31 1HG PRO 31 -10.726 2.488 -5.677 199 1HD PRO 31 2HD PRO 31 -11.388 4.039 -3.374 200 2HD PRO 31 1HD PRO 31 -9.933 3.052 -3.602 201 NH1 ARG 32 NH1 ARG 32 -15.224 8.305 -2.367 202 NH2 ARG 32 NH2 ARG 32 -16.330 10.302 -2.483 203 H ARG 32 H ARG 32 -9.044 7.860 -4.653 204 HA ARG 32 HA ARG 32 -10.565 9.646 -6.196 205 1HB ARG 32 2HB ARG 32 -12.485 8.644 -4.907 206 2HB ARG 32 1HB ARG 32 -11.690 9.056 -3.405 207 1HG ARG 32 2HG ARG 32 -11.882 11.381 -3.764 208 2HG ARG 32 1HG ARG 32 -12.208 11.187 -5.479 209 1HD ARG 32 2HD ARG 32 -14.298 11.755 -4.255 210 2HD ARG 32 1HD ARG 32 -14.413 10.135 -4.936 211 HE ARG 32 HE ARG 32 -13.419 10.295 -2.160 212 1HH1 ARG 32 2HH1 ARG 32 -14.366 7.795 -2.430 213 2HH1 ARG 32 1HH1 ARG 32 -16.076 7.827 -2.156 214 1HH2 ARG 32 1HH2 ARG 32 -16.299 11.289 -2.637 215 2HH2 ARG 32 2HH2 ARG 32 -17.200 9.857 -2.268 216 H ASN 33 H ASN 33 -9.354 8.946 -2.933 217 HA ASN 33 HA ASN 33 -8.257 11.648 -2.651 218 1HB ASN 33 2HB ASN 33 -8.041 11.152 -0.381 219 2HB ASN 33 1HB ASN 33 -9.336 10.050 -0.797 220 1HD2 ASN 33 2HD2 ASN 33 -6.023 8.551 0.791 221 2HD2 ASN 33 1HD2 ASN 33 -6.468 10.187 0.864 222 HA PRO 34 HA PRO 34 -4.116 10.198 -3.824 223 1HB PRO 34 2HB PRO 34 -2.710 12.427 -2.873 224 2HB PRO 34 1HB PRO 34 -3.432 12.296 -4.468 225 1HG PRO 34 2HG PRO 34 -4.371 13.873 -2.135 226 2HG PRO 34 1HG PRO 34 -4.759 14.082 -3.838 227 1HD PRO 34 2HD PRO 34 -6.438 12.867 -1.833 228 2HD PRO 34 1HD PRO 34 -6.745 12.931 -3.578 229 H LYS 35 H LYS 35 -4.407 8.534 -2.215 230 HA LYS 35 HA LYS 35 -3.829 8.974 0.582 231 1HB LYS 35 2HB LYS 35 -5.159 7.007 -0.324 232 2HB LYS 35 1HB LYS 35 -3.701 6.391 -1.066 233 1HG LYS 35 2HG LYS 35 -3.889 5.185 0.988 234 2HG LYS 35 1HG LYS 35 -2.657 6.384 1.303 235 1HD LYS 35 2HD LYS 35 -4.837 7.813 2.110 236 2HD LYS 35 1HD LYS 35 -5.478 6.199 2.339 237 1HE LYS 35 2HE LYS 35 -3.644 5.625 3.852 238 2HE LYS 35 1HE LYS 35 -2.813 7.134 3.491 239 1HZ LYS 35 2HZ LYS 35 -4.810 8.293 4.367 240 2HZ LYS 35 1HZ LYS 35 -5.379 6.788 4.912 241 3HZ LYS 35 3HZ LYS 35 -3.923 7.417 5.520 242 H ALA 36 H ALA 36 -1.968 10.108 0.672 243 HA ALA 36 HA ALA 36 0.560 8.857 -0.306 244 1HB ALA 36 3HB ALA 36 0.056 11.123 -1.165 245 2HB ALA 36 2HB ALA 36 -0.006 11.734 0.480 246 3HB ALA 36 1HB ALA 36 1.508 11.128 -0.177 247 H CYS 37 H CYS 37 2.277 8.672 0.976 248 HA CYS 37 HA CYS 37 2.327 9.444 3.766 249 1HB CYS 37 2HB CYS 37 2.673 6.472 3.534 250 2HB CYS 37 1HB CYS 37 2.087 7.430 4.830 251 HA PRO 38 HA PRO 38 6.490 7.452 2.718 252 1HB PRO 38 2HB PRO 38 6.781 6.112 0.259 253 2HB PRO 38 1HB PRO 38 6.349 5.351 1.780 254 1HG PRO 38 2HG PRO 38 4.652 5.844 -0.571 255 2HG PRO 38 1HG PRO 38 4.310 4.840 0.831 256 1HD PRO 38 2HD PRO 38 3.355 7.556 0.263 257 2HD PRO 38 1HD PRO 38 2.853 6.485 1.573 258 NH1 ARG 39 NH2 ARG 39 11.921 8.671 3.519 259 NH2 ARG 39 NH1 ARG 39 13.816 7.669 2.728 260 H ARG 39 H ARG 39 8.085 7.498 0.368 261 HA ARG 39 HA ARG 39 8.217 10.386 -0.102 262 1HB ARG 39 2HB ARG 39 9.888 8.004 -1.045 263 2HB ARG 39 1HB ARG 39 10.239 9.650 -1.541 264 1HG ARG 39 2HG ARG 39 10.502 10.313 0.845 265 2HG ARG 39 1HG ARG 39 10.146 8.667 1.344 266 1HD ARG 39 2HD ARG 39 12.156 7.824 0.220 267 2HD ARG 39 1HD ARG 39 12.461 9.400 -0.506 268 HE ARG 39 HE ARG 39 13.302 10.167 1.566 269 1HH1 ARG 39 1HH2 ARG 39 11.200 9.351 3.397 270 2HH1 ARG 39 2HH2 ARG 39 11.930 8.090 4.333 271 1HH2 ARG 39 2HH1 ARG 39 14.513 7.600 2.014 272 2HH2 ARG 39 1HH1 ARG 39 13.858 7.070 3.528 273 H ASN 40 H ASN 40 8.884 8.190 -2.717 274 HA ASN 40 HA ASN 40 6.365 8.560 -4.130 275 1HB ASN 40 2HB ASN 40 8.853 10.157 -4.874 276 2HB ASN 40 1HB ASN 40 7.724 9.675 -6.130 277 1HD2 ASN 40 2HD2 ASN 40 5.086 11.800 -4.910 278 2HD2 ASN 40 1HD2 ASN 40 5.341 10.293 -5.648 279 H CYS 41 H CYS 41 6.112 6.970 -5.547 280 HA CYS 41 HA CYS 41 6.411 5.034 -6.719 281 1HB CYS 41 2HB CYS 41 9.212 6.128 -7.074 282 2HB CYS 41 1HB CYS 41 8.489 4.890 -8.073 283 H ASP 42 H ASP 42 6.550 3.012 -6.048 284 HA ASP 42 HA ASP 42 8.675 2.251 -4.092 285 1HB ASP 42 2HB ASP 42 6.234 2.356 -3.306 286 2HB ASP 42 1HB ASP 42 5.937 0.964 -4.331 287 HA PRO 43 HA PRO 43 9.613 -0.282 -7.861 288 1HB PRO 43 2HB PRO 43 12.291 -0.486 -6.720 289 2HB PRO 43 1HB PRO 43 11.785 0.209 -8.251 290 1HG PRO 43 2HG PRO 43 12.596 1.627 -5.894 291 2HG PRO 43 1HG PRO 43 11.989 2.323 -7.389 292 1HD PRO 43 2HD PRO 43 10.633 2.154 -4.831 293 2HD PRO 43 1HD PRO 43 10.045 2.897 -6.333 294 NH1 ARG 44 NH1 ARG 44 7.803 -1.617 -0.267 295 NH2 ARG 44 NH2 ARG 44 9.417 -0.094 0.256 296 H ARG 44 H ARG 44 9.972 -0.742 -4.461 297 HA ARG 44 HA ARG 44 10.792 -3.451 -4.341 298 1HB ARG 44 2HB ARG 44 9.836 -1.452 -2.529 299 2HB ARG 44 1HB ARG 44 8.770 -2.824 -2.302 300 1HG ARG 44 2HG ARG 44 10.480 -4.218 -1.528 301 2HG ARG 44 1HG ARG 44 11.741 -3.332 -2.364 302 1HD ARG 44 2HD ARG 44 11.872 -2.903 0.066 303 2HD ARG 44 1HD ARG 44 11.464 -1.417 -0.778 304 HE ARG 44 HE ARG 44 9.681 -2.970 0.993 305 1HH1 ARG 44 2HH1 ARG 44 7.528 -2.571 -0.382 306 2HH1 ARG 44 1HH1 ARG 44 7.143 -0.883 -0.430 307 1HH2 ARG 44 1HH2 ARG 44 10.356 0.101 0.541 308 2HH2 ARG 44 2HH2 ARG 44 8.775 0.653 0.091 309 H ILE 45 H ILE 45 7.590 -2.016 -4.511 310 HA ILE 45 HA ILE 45 6.191 -4.542 -4.766 311 HB ILE 45 HB ILE 45 5.480 -1.598 -4.856 312 1HG1 ILE 45 2HG1 ILE 45 3.893 -3.851 -3.610 313 2HG1 ILE 45 1HG1 ILE 45 5.430 -3.398 -2.905 314 1HG2 ILE 45 3HG2 ILE 45 3.654 -3.753 -6.032 315 2HG2 ILE 45 2HG2 ILE 45 3.100 -2.161 -5.551 316 3HG2 ILE 45 1HG2 ILE 45 4.250 -2.322 -6.861 317 1HD1 ILE 45 3HD1 ILE 45 3.185 -1.390 -3.410 318 2HD1 ILE 45 2HD1 ILE 45 3.464 -2.181 -1.868 319 3HD1 ILE 45 1HD1 ILE 45 4.679 -1.100 -2.529 320 H ALA 46 H ALA 46 5.224 -5.334 -6.560 321 HA ALA 46 HA ALA 46 6.463 -4.572 -9.178 322 1HB ALA 46 1HB ALA 46 5.365 -7.245 -8.192 323 2HB ALA 46 3HB ALA 46 6.004 -6.951 -9.807 324 3HB ALA 46 2HB ALA 46 7.056 -6.819 -8.411 325 OH TYR 47 OH TYR 47 4.317 -10.911 -9.988 326 H TYR 47 H TYR 47 3.582 -5.710 -7.541 327 HA TYR 47 HA TYR 47 1.799 -3.989 -9.000 328 1HB TYR 47 2HB TYR 47 0.520 -6.103 -10.072 329 2HB TYR 47 1HB TYR 47 1.862 -5.381 -10.920 330 HD1 TYR 47 HD1 TYR 47 1.051 -8.141 -8.522 331 HD2 TYR 47 HD2 TYR 47 3.746 -6.690 -11.486 332 HE1 TYR 47 HE1 TYR 47 2.229 -10.287 -8.514 333 HE2 TYR 47 HE2 TYR 47 4.918 -8.834 -11.471 334 HH TYR 47 HH TYR 47 5.185 -10.767 -9.603 335 H GLY 48 H GLY 48 -0.582 -5.217 -8.726 336 1HA GLY 48 2HA GLY 48 -0.701 -6.066 -5.850 337 2HA GLY 48 1HA GLY 48 -1.836 -4.911 -6.538 338 H ILE 49 H ILE 49 -1.497 -8.029 -5.651 339 HA ILE 49 HA ILE 49 -2.941 -9.332 -7.836 340 HB ILE 49 HB ILE 49 -2.269 -10.268 -4.990 341 1HG1 ILE 49 2HG1 ILE 49 -0.176 -9.859 -6.184 342 2HG1 ILE 49 1HG1 ILE 49 -0.428 -11.581 -6.074 343 1HG2 ILE 49 1HG2 ILE 49 -3.463 -11.710 -7.374 344 2HG2 ILE 49 3HG2 ILE 49 -2.559 -12.597 -6.158 345 3HG2 ILE 49 2HG2 ILE 49 -4.003 -11.713 -5.706 346 1HD1 ILE 49 1HD1 ILE 49 -1.513 -11.357 -8.464 347 2HD1 ILE 49 3HD1 ILE 49 -0.696 -9.801 -8.506 348 3HD1 ILE 49 2HD1 ILE 49 0.232 -11.280 -8.321 349 H CYS 50 H CYS 50 -4.720 -7.970 -7.962 350 HA CYS 50 HA CYS 50 -6.500 -7.563 -5.697 351 1HB CYS 50 2HB CYS 50 -7.356 -7.075 -8.532 352 2HB CYS 50 1HB CYS 50 -7.709 -6.148 -7.102 353 HA PRO 51 HA PRO 51 -8.595 -11.452 -6.233 354 1HB PRO 51 2HB PRO 51 -11.019 -10.576 -4.944 355 2HB PRO 51 1HB PRO 51 -9.716 -11.535 -4.262 356 1HG PRO 51 2HG PRO 51 -10.332 -8.733 -3.758 357 2HG PRO 51 1HG PRO 51 -9.121 -9.735 -2.970 358 1HD PRO 51 2HD PRO 51 -8.660 -7.635 -4.892 359 2HD PRO 51 1HD PRO 51 -7.453 -8.708 -4.157 360 H LEU 52 H LEU 52 -10.238 -12.377 -7.450 361 HA LEU 52 HA LEU 52 -11.977 -10.606 -9.074 362 1HB LEU 52 2HB LEU 52 -9.569 -11.806 -10.057 363 2HB LEU 52 1HB LEU 52 -10.852 -12.791 -10.705 364 HG LEU 52 HG LEU 52 -10.281 -11.010 -12.274 365 1HD1 LEU 52 2HD1 LEU 52 -12.731 -11.745 -11.959 366 2HD1 LEU 52 1HD1 LEU 52 -12.974 -10.229 -11.103 367 3HD1 LEU 52 3HD1 LEU 52 -12.470 -10.219 -12.783 368 1HD2 LEU 52 3HD2 LEU 52 -9.504 -9.399 -10.402 369 2HD2 LEU 52 2HD2 LEU 52 -10.318 -8.689 -11.783 370 3HD2 LEU 52 1HD2 LEU 52 -11.186 -8.911 -10.276 371 H ALA 53 H ALA 53 -13.745 -11.634 -10.001 372 HA ALA 53 HA ALA 53 -14.395 -14.386 -9.085 373 1HB ALA 53 2HB ALA 53 -15.337 -12.816 -7.406 374 2HB ALA 53 1HB ALA 53 -16.176 -11.945 -8.679 375 3HB ALA 53 3HB ALA 53 -16.625 -13.602 -8.305 Start of MODEL 19 Raw file had 375 H/Q atoms Start of MODEL 19 1 1H ASP 1 1H ASP 1 10.047 3.047 -15.183 2 2H ASP 1 3H ASP 1 11.115 4.208 -15.815 3 3H ASP 1 2H ASP 1 11.349 2.561 -16.162 4 HA ASP 1 HA ASP 1 11.809 2.101 -13.854 5 1HB ASP 1 2HB ASP 1 13.990 3.494 -13.735 6 2HB ASP 1 1HB ASP 1 13.758 2.593 -15.218 7 NH1 ARG 2 NH2 ARG 2 12.053 10.231 -13.044 8 NH2 ARG 2 NH1 ARG 2 13.367 8.385 -13.324 9 H ARG 2 H ARG 2 9.580 3.969 -13.858 10 HA ARG 2 HA ARG 2 10.273 5.728 -11.532 11 1HB ARG 2 2HB ARG 2 8.441 6.044 -13.921 12 2HB ARG 2 1HB ARG 2 7.885 6.741 -12.416 13 1HG ARG 2 2HG ARG 2 9.073 8.505 -13.414 14 2HG ARG 2 1HG ARG 2 10.193 7.874 -12.226 15 1HD ARG 2 2HD ARG 2 11.382 6.603 -13.983 16 2HD ARG 2 1HD ARG 2 10.202 7.104 -15.186 17 HE ARG 2 HE ARG 2 11.361 9.127 -15.362 18 1HH1 ARG 2 1HH2 ARG 2 11.233 10.744 -13.297 19 2HH1 ARG 2 2HH2 ARG 2 12.675 10.592 -12.350 20 1HH2 ARG 2 2HH1 ARG 2 13.518 7.514 -13.787 21 2HH2 ARG 2 1HH1 ARG 2 14.020 8.712 -12.642 22 H ILE 3 H ILE 3 10.067 3.292 -10.824 23 HA ILE 3 HA ILE 3 7.329 2.473 -10.166 24 HB ILE 3 HB ILE 3 9.121 0.883 -10.931 25 1HG1 ILE 3 2HG1 ILE 3 8.756 -0.916 -9.267 26 2HG1 ILE 3 1HG1 ILE 3 8.115 0.230 -8.116 27 1HG2 ILE 3 1HG2 ILE 3 10.499 1.631 -8.322 28 2HG2 ILE 3 3HG2 ILE 3 10.919 0.230 -9.289 29 3HG2 ILE 3 2HG2 ILE 3 11.104 1.843 -9.948 30 1HD1 ILE 3 1HD1 ILE 3 6.923 -0.065 -10.889 31 2HD1 ILE 3 3HD1 ILE 3 6.408 -1.068 -9.543 32 3HD1 ILE 3 2HD1 ILE 3 6.192 0.673 -9.471 33 H CYS 4 H CYS 4 7.863 4.898 -9.082 34 HA CYS 4 HA CYS 4 8.621 4.563 -6.259 35 1HB CYS 4 2HB CYS 4 8.062 6.854 -8.121 36 2HB CYS 4 1HB CYS 4 7.944 7.152 -6.401 37 H THR 5 H THR 5 6.480 3.088 -7.026 38 HA THR 5 HA THR 5 3.968 4.296 -6.151 39 HB THR 5 HB THR 5 3.283 1.692 -6.273 40 HG1 THR 5 HG1 THR 5 5.663 1.282 -6.213 41 1HG2 THR 5 1HG2 THR 5 4.426 3.102 -8.748 42 2HG2 THR 5 3HG2 THR 5 3.279 1.767 -8.766 43 3HG2 THR 5 2HG2 THR 5 2.791 3.336 -8.146 44 H ASN 6 H ASN 6 2.754 3.075 -4.407 45 HA ASN 6 HA ASN 6 4.331 1.913 -2.225 46 1HB ASN 6 2HB ASN 6 2.999 4.630 -1.907 47 2HB ASN 6 1HB ASN 6 3.593 3.695 -0.554 48 1HD2 ASN 6 2HD2 ASN 6 6.072 6.138 -2.379 49 2HD2 ASN 6 1HD2 ASN 6 4.382 6.196 -2.550 50 H CYS 7 H CYS 7 2.945 1.640 -0.266 51 HA CYS 7 HA CYS 7 0.551 0.172 -0.961 52 1HB CYS 7 2HB CYS 7 2.041 -0.575 0.807 53 2HB CYS 7 1HB CYS 7 1.875 0.936 1.653 54 H CYS 8 H CYS 8 1.265 3.319 0.051 55 HA CYS 8 HA CYS 8 -1.289 4.115 1.141 56 1HB CYS 8 2HB CYS 8 0.682 5.270 1.798 57 2HB CYS 8 1HB CYS 8 1.161 5.551 0.160 58 H ALA 9 H ALA 9 0.388 5.035 -1.760 59 HA ALA 9 HA ALA 9 -2.073 5.999 -3.087 60 1HB ALA 9 2HB ALA 9 -0.020 7.408 -3.091 61 2HB ALA 9 1HB ALA 9 0.844 6.148 -3.958 62 3HB ALA 9 3HB ALA 9 -0.497 6.986 -4.727 63 H GLY 10 H GLY 10 -2.599 3.511 -3.008 64 1HA GLY 10 2HA GLY 10 -1.752 2.276 -5.598 65 2HA GLY 10 1HA GLY 10 -2.070 1.372 -4.155 66 H THR 11 H THR 11 -4.064 0.697 -3.643 67 HA THR 11 HA THR 11 -6.516 1.582 -4.825 68 HB THR 11 HB THR 11 -5.960 0.705 -6.987 69 HG1 THR 11 HG1 THR 11 -7.248 -1.070 -7.131 70 1HG2 THR 11 2HG2 THR 11 -4.562 -1.554 -5.450 71 2HG2 THR 11 1HG2 THR 11 -4.987 -1.716 -7.146 72 3HG2 THR 11 3HG2 THR 11 -3.856 -0.477 -6.641 73 H LYS 12 H LYS 12 -7.813 1.187 -3.174 74 HA LYS 12 HA LYS 12 -7.395 -1.002 -1.339 75 1HB LYS 12 2HB LYS 12 -8.535 1.208 -0.747 76 2HB LYS 12 1HB LYS 12 -9.949 0.648 -1.612 77 1HG LYS 12 2HG LYS 12 -9.432 -1.539 0.025 78 2HG LYS 12 1HG LYS 12 -8.760 -0.254 0.998 79 1HD LYS 12 2HD LYS 12 -10.952 -0.286 1.757 80 2HD LYS 12 1HD LYS 12 -11.015 0.979 0.551 81 1HE LYS 12 2HE LYS 12 -11.812 -0.776 -1.127 82 2HE LYS 12 1HE LYS 12 -11.908 -1.917 0.210 83 1HZ LYS 12 3HZ LYS 12 -13.238 0.696 0.301 84 2HZ LYS 12 2HZ LYS 12 -13.989 -0.647 -0.419 85 3HZ LYS 12 1HZ LYS 12 -13.572 -0.686 1.231 86 H GLY 13 H GLY 13 -7.416 -2.815 -2.424 87 1HA GLY 13 2HA GLY 13 -9.653 -4.416 -2.668 88 2HA GLY 13 1HA GLY 13 -9.477 -3.679 -4.270 89 H CYS 14 H CYS 14 -6.666 -3.455 -4.285 90 HA CYS 14 HA CYS 14 -5.970 -6.306 -4.760 91 1HB CYS 14 2HB CYS 14 -4.520 -3.804 -5.615 92 2HB CYS 14 1HB CYS 14 -4.188 -5.431 -6.144 93 H LYS 15 H LYS 15 -4.409 -7.367 -3.772 94 HA LYS 15 HA LYS 15 -3.219 -6.207 -1.358 95 1HB LYS 15 2HB LYS 15 -2.985 -9.004 -2.564 96 2HB LYS 15 1HB LYS 15 -2.448 -8.541 -0.960 97 1HG LYS 15 2HG LYS 15 -4.917 -7.740 -0.589 98 2HG LYS 15 1HG LYS 15 -5.286 -8.663 -2.034 99 1HD LYS 15 2HD LYS 15 -3.963 -10.601 -0.734 100 2HD LYS 15 1HD LYS 15 -4.375 -9.641 0.673 101 1HE LYS 15 2HE LYS 15 -6.321 -10.833 -1.354 102 2HE LYS 15 1HE LYS 15 -6.154 -11.273 0.340 103 1HZ LYS 15 1HZ LYS 15 -6.747 -8.931 0.855 104 2HZ LYS 15 3HZ LYS 15 -7.191 -8.743 -0.776 105 3HZ LYS 15 2HZ LYS 15 -8.001 -9.873 0.203 106 OH TYR 16 OH TYR 16 -2.995 0.420 -2.008 107 H TYR 16 H TYR 16 -1.604 -4.915 -1.757 108 HA TYR 16 HA TYR 16 0.169 -4.739 -3.904 109 1HB TYR 16 2HB TYR 16 0.877 -4.179 -0.992 110 2HB TYR 16 1HB TYR 16 1.696 -3.516 -2.389 111 HD1 TYR 16 HD2 TYR 16 -1.544 -3.558 -0.575 112 HD2 TYR 16 HD1 TYR 16 0.811 -1.577 -3.506 113 HE1 TYR 16 HE2 TYR 16 -3.105 -1.695 -0.581 114 HE2 TYR 16 HE1 TYR 16 -0.739 0.256 -3.514 115 HH TYR 16 HH TYR 16 -3.827 0.066 -2.330 116 H PHE 17 H PHE 17 1.819 -5.985 -4.625 117 HA PHE 17 HA PHE 17 3.278 -7.692 -2.735 118 1HB PHE 17 2HB PHE 17 1.659 -9.201 -3.227 119 2HB PHE 17 1HB PHE 17 1.322 -8.589 -4.834 120 HD1 PHE 17 HD2 PHE 17 3.217 -9.023 -6.617 121 HD2 PHE 17 HD1 PHE 17 2.825 -11.184 -2.964 122 HE1 PHE 17 HE2 PHE 17 4.516 -10.862 -7.555 123 HE2 PHE 17 HE1 PHE 17 4.118 -13.019 -3.897 124 HZ PHE 17 HZ PHE 17 4.967 -12.861 -6.229 125 H SER 18 H SER 18 5.149 -8.481 -3.424 126 HA SER 18 HA SER 18 6.510 -6.988 -5.587 127 1HB SER 18 2HB SER 18 7.463 -6.544 -3.420 128 2HB SER 18 1HB SER 18 7.550 -8.269 -3.028 129 HG SER 18 HG SER 18 9.184 -8.475 -4.259 130 H ASP 19 H ASP 19 7.282 -7.913 -7.181 131 HA ASP 19 HA ASP 19 6.729 -10.247 -8.390 132 1HB ASP 19 2HB ASP 19 8.952 -9.872 -9.692 133 2HB ASP 19 1HB ASP 19 7.764 -8.592 -9.706 134 H ASP 20 H ASP 20 9.365 -10.085 -6.065 135 HA ASP 20 HA ASP 20 10.749 -12.435 -6.897 136 1HB ASP 20 2HB ASP 20 11.746 -12.454 -4.667 137 2HB ASP 20 1HB ASP 20 11.590 -10.784 -5.187 138 H GLY 21 H GLY 21 7.796 -12.085 -5.136 139 1HA GLY 21 2HA GLY 21 6.257 -14.065 -5.270 140 2HA GLY 21 1HA GLY 21 7.614 -15.050 -4.740 141 H THR 22 H THR 22 6.782 -11.815 -3.592 142 HA THR 22 HA THR 22 5.857 -12.946 -1.009 143 HB THR 22 HB THR 22 8.224 -11.063 -1.384 144 HG1 THR 22 HG1 THR 22 8.988 -12.987 -1.303 145 1HG2 THR 22 1HG2 THR 22 6.587 -11.782 1.123 146 2HG2 THR 22 3HG2 THR 22 8.294 -11.386 1.245 147 3HG2 THR 22 2HG2 THR 22 7.161 -10.191 0.646 148 H PHE 23 H PHE 23 4.356 -11.869 -0.043 149 HA PHE 23 HA PHE 23 2.952 -9.730 -1.361 150 1HB PHE 23 2HB PHE 23 1.673 -11.313 -0.199 151 2HB PHE 23 1HB PHE 23 2.763 -11.362 1.149 152 HD1 PHE 23 HD2 PHE 23 2.784 -9.383 2.792 153 HD2 PHE 23 HD1 PHE 23 -0.229 -9.837 -0.194 154 HE1 PHE 23 HE2 PHE 23 1.334 -7.833 4.017 155 HE2 PHE 23 HE1 PHE 23 -1.670 -8.290 1.037 156 HZ PHE 23 HZ PHE 23 -0.896 -7.281 3.144 157 H VAL 24 H VAL 24 2.713 -7.599 -0.628 158 HA VAL 24 HA VAL 24 4.936 -6.541 1.055 159 HB VAL 24 HB VAL 24 3.409 -5.295 -1.284 160 1HG1 VAL 24 3HG1 VAL 24 5.650 -4.159 0.426 161 2HG1 VAL 24 2HG1 VAL 24 5.147 -3.485 -1.117 162 3HG1 VAL 24 1HG1 VAL 24 4.027 -3.502 0.235 163 1HG2 VAL 24 1HG2 VAL 24 5.187 -7.116 -1.759 164 2HG2 VAL 24 3HG2 VAL 24 5.441 -5.569 -2.543 165 3HG2 VAL 24 2HG2 VAL 24 6.366 -5.995 -1.113 166 H CYS 25 H CYS 25 1.575 -5.899 0.146 167 HA CYS 25 HA CYS 25 0.727 -5.446 2.878 168 1HB CYS 25 2HB CYS 25 0.867 -3.264 3.101 169 2HB CYS 25 1HB CYS 25 1.909 -3.243 1.712 170 H GLU 26 H GLU 26 -1.593 -4.414 2.794 171 HA GLU 26 HA GLU 26 -3.108 -5.814 0.653 172 1HB GLU 26 2HB GLU 26 -3.653 -5.087 3.483 173 2HB GLU 26 1HB GLU 26 -4.990 -5.407 2.418 174 1HG GLU 26 2HG GLU 26 -3.500 -7.615 1.848 175 2HG GLU 26 1HG GLU 26 -2.940 -7.314 3.489 176 H GLY 27 H GLY 27 -4.668 -4.890 -0.525 177 1HA GLY 27 2HA GLY 27 -4.713 -2.346 -1.486 178 2HA GLY 27 1HA GLY 27 -6.153 -3.320 -1.329 179 H GLU 28 H GLU 28 -4.681 -0.476 -0.327 180 HA GLU 28 HA GLU 28 -6.776 -0.111 1.740 181 1HB GLU 28 2HB GLU 28 -3.821 0.385 1.868 182 2HB GLU 28 1HB GLU 28 -4.820 1.562 2.686 183 1HG GLU 28 2HG GLU 28 -4.913 -1.453 3.174 184 2HG GLU 28 1HG GLU 28 -4.148 -0.276 4.224 185 H SER 29 H SER 29 -5.257 1.345 -0.963 186 HA SER 29 HA SER 29 -6.001 4.044 -0.484 187 1HB SER 29 2HB SER 29 -5.609 2.618 -3.116 188 2HB SER 29 1HB SER 29 -5.447 4.348 -2.809 189 HG SER 29 HG SER 29 -3.805 2.245 -1.972 190 H ASP 30 H ASP 30 -8.179 3.998 0.278 191 HA ASP 30 HA ASP 30 -10.319 3.188 -1.552 192 1HB ASP 30 2HB ASP 30 -10.462 3.069 1.024 193 2HB ASP 30 1HB ASP 30 -10.626 4.816 1.008 194 HA PRO 31 HA PRO 31 -10.246 7.045 -3.792 195 1HB PRO 31 2HB PRO 31 -13.138 7.012 -4.201 196 2HB PRO 31 1HB PRO 31 -11.850 6.756 -5.369 197 1HG PRO 31 2HG PRO 31 -13.560 4.759 -4.177 198 2HG PRO 31 1HG PRO 31 -12.257 4.497 -5.328 199 1HD PRO 31 2HD PRO 31 -12.275 3.806 -2.534 200 2HD PRO 31 1HD PRO 31 -10.931 3.619 -3.670 201 NH1 ARG 32 NH2 ARG 32 -16.528 9.344 5.069 202 NH2 ARG 32 NH1 ARG 32 -14.555 10.376 5.573 203 H ARG 32 H ARG 32 -12.516 6.546 -1.195 204 HA ARG 32 HA ARG 32 -13.213 9.324 -0.837 205 1HB ARG 32 2HB ARG 32 -14.557 7.233 -0.126 206 2HB ARG 32 1HB ARG 32 -13.454 7.094 1.223 207 1HG ARG 32 2HG ARG 32 -14.598 9.838 0.855 208 2HG ARG 32 1HG ARG 32 -15.788 8.605 1.211 209 1HD ARG 32 2HD ARG 32 -14.566 7.948 3.248 210 2HD ARG 32 1HD ARG 32 -13.287 9.106 2.885 211 HE ARG 32 HE ARG 32 -15.426 10.751 2.913 212 1HH1 ARG 32 1HH2 ARG 32 -17.156 8.989 4.376 213 2HH1 ARG 32 2HH2 ARG 32 -16.762 9.275 6.039 214 1HH2 ARG 32 2HH1 ARG 32 -13.702 10.794 5.258 215 2HH2 ARG 32 1HH1 ARG 32 -14.755 10.323 6.551 216 H ASN 33 H ASN 33 -10.893 7.101 0.688 217 HA ASN 33 HA ASN 33 -10.015 9.176 2.550 218 1HB ASN 33 2HB ASN 33 -8.553 7.502 3.493 219 2HB ASN 33 1HB ASN 33 -10.079 6.740 3.151 220 1HD2 ASN 33 2HD2 ASN 33 -8.142 4.083 1.932 221 2HD2 ASN 33 1HD2 ASN 33 -9.161 4.664 3.152 222 HA PRO 34 HA PRO 34 -6.825 10.882 0.004 223 1HB PRO 34 2HB PRO 34 -5.000 11.641 2.033 224 2HB PRO 34 1HB PRO 34 -6.338 12.597 1.420 225 1HG PRO 34 2HG PRO 34 -6.129 11.159 3.991 226 2HG PRO 34 1HG PRO 34 -7.259 12.422 3.525 227 1HD PRO 34 2HD PRO 34 -7.821 9.617 3.733 228 2HD PRO 34 1HD PRO 34 -8.896 10.872 3.093 229 H LYS 35 H LYS 35 -6.202 9.015 -1.011 230 HA LYS 35 HA LYS 35 -4.218 7.186 0.144 231 1HB LYS 35 2HB LYS 35 -4.379 6.130 -2.178 232 2HB LYS 35 1HB LYS 35 -5.875 6.182 -1.273 233 1HG LYS 35 2HG LYS 35 -6.823 7.865 -2.606 234 2HG LYS 35 1HG LYS 35 -5.282 8.474 -3.165 235 1HD LYS 35 2HD LYS 35 -6.423 5.752 -3.952 236 2HD LYS 35 1HD LYS 35 -6.608 7.202 -4.902 237 1HE LYS 35 2HE LYS 35 -4.585 6.901 -5.859 238 2HE LYS 35 1HE LYS 35 -3.783 6.944 -4.305 239 1HZ LYS 35 1HZ LYS 35 -5.052 4.550 -5.491 240 2HZ LYS 35 3HZ LYS 35 -3.394 4.899 -5.532 241 3HZ LYS 35 2HZ LYS 35 -4.157 4.584 -4.054 242 H ALA 36 H ALA 36 -2.845 9.223 0.460 243 HA ALA 36 HA ALA 36 -0.708 9.194 -1.534 244 1HB ALA 36 2HB ALA 36 -2.222 11.783 -0.947 245 2HB ALA 36 1HB ALA 36 -0.743 11.670 -1.892 246 3HB ALA 36 3HB ALA 36 -2.220 10.927 -2.481 247 H CYS 37 H CYS 37 1.093 9.156 -0.449 248 HA CYS 37 HA CYS 37 1.529 10.794 1.981 249 1HB CYS 37 2HB CYS 37 2.310 7.878 2.095 250 2HB CYS 37 1HB CYS 37 2.017 8.985 3.402 251 HA PRO 38 HA PRO 38 4.874 10.360 -1.254 252 1HB PRO 38 2HB PRO 38 5.447 13.161 -1.237 253 2HB PRO 38 1HB PRO 38 4.575 12.258 -2.467 254 1HG PRO 38 2HG PRO 38 3.497 14.096 -0.449 255 2HG PRO 38 1HG PRO 38 2.680 13.404 -1.842 256 1HD PRO 38 2HD PRO 38 2.325 12.657 0.911 257 2HD PRO 38 1HD PRO 38 1.616 11.866 -0.509 258 NH1 ARG 39 NH2 ARG 39 5.279 11.173 5.120 259 NH2 ARG 39 NH1 ARG 39 4.723 9.367 6.401 260 H ARG 39 H ARG 39 6.587 9.498 -0.278 261 HA ARG 39 HA ARG 39 8.387 11.156 1.303 262 1HB ARG 39 2HB ARG 39 8.333 9.730 3.341 263 2HB ARG 39 1HB ARG 39 6.794 10.505 3.048 264 1HG ARG 39 2HG ARG 39 6.083 8.300 1.857 265 2HG ARG 39 1HG ARG 39 7.538 7.597 2.522 266 1HD ARG 39 2HD ARG 39 5.631 7.140 4.014 267 2HD ARG 39 1HD ARG 39 6.792 8.188 4.823 268 HE ARG 39 HE ARG 39 4.316 9.252 3.498 269 1HH1 ARG 39 1HH2 ARG 39 5.490 11.553 4.218 270 2HH1 ARG 39 2HH2 ARG 39 5.278 11.765 5.925 271 1HH2 ARG 39 2HH1 ARG 39 4.517 8.391 6.461 272 2HH2 ARG 39 1HH1 ARG 39 4.714 9.932 7.226 273 H ASN 40 H ASN 40 7.604 7.942 0.125 274 HA ASN 40 HA ASN 40 10.471 7.517 -0.531 275 1HB ASN 40 2HB ASN 40 8.746 5.592 1.090 276 2HB ASN 40 1HB ASN 40 10.302 5.153 0.401 277 1HD2 ASN 40 2HD2 ASN 40 12.152 7.300 2.643 278 2HD2 ASN 40 1HD2 ASN 40 12.155 6.760 1.033 279 H CYS 41 H CYS 41 10.710 5.393 -1.701 280 HA CYS 41 HA CYS 41 8.573 5.078 -3.777 281 1HB CYS 41 2HB CYS 41 11.602 5.134 -3.965 282 2HB CYS 41 1HB CYS 41 10.605 4.547 -5.269 283 H ASP 42 H ASP 42 8.116 2.925 -4.426 284 HA ASP 42 HA ASP 42 9.439 0.801 -2.796 285 1HB ASP 42 2HB ASP 42 6.908 1.473 -2.357 286 2HB ASP 42 1HB ASP 42 6.585 0.615 -3.846 287 HA PRO 43 HA PRO 43 10.179 -0.156 -7.256 288 1HB PRO 43 2HB PRO 43 12.845 -1.055 -6.642 289 2HB PRO 43 1HB PRO 43 12.389 0.398 -7.514 290 1HG PRO 43 2HG PRO 43 13.400 0.182 -4.795 291 2HG PRO 43 1HG PRO 43 13.085 1.640 -5.723 292 1HD PRO 43 2HD PRO 43 11.527 0.605 -3.527 293 2HD PRO 43 1HD PRO 43 11.170 2.027 -4.522 294 NH1 ARG 44 NH2 ARG 44 8.373 -3.280 -0.568 295 NH2 ARG 44 NH1 ARG 44 9.071 -1.351 0.438 296 H ARG 44 H ARG 44 10.549 -1.833 -4.317 297 HA ARG 44 HA ARG 44 11.033 -4.474 -5.280 298 1HB ARG 44 2HB ARG 44 9.401 -3.785 -2.816 299 2HB ARG 44 1HB ARG 44 10.353 -5.225 -3.088 300 1HG ARG 44 2HG ARG 44 12.054 -4.187 -1.993 301 2HG ARG 44 1HG ARG 44 12.255 -3.181 -3.408 302 1HD ARG 44 2HD ARG 44 11.989 -1.631 -1.610 303 2HD ARG 44 1HD ARG 44 10.397 -1.658 -2.353 304 HE ARG 44 HE ARG 44 11.109 -3.254 0.085 305 1HH1 ARG 44 1HH2 ARG 44 8.598 -4.114 -1.070 306 2HH1 ARG 44 2HH2 ARG 44 7.422 -3.077 -0.335 307 1HH2 ARG 44 2HH1 ARG 44 9.820 -0.740 0.692 308 2HH2 ARG 44 1HH1 ARG 44 8.130 -1.120 0.684 309 H ILE 45 H ILE 45 8.011 -2.708 -4.646 310 HA ILE 45 HA ILE 45 6.263 -4.880 -5.151 311 HB ILE 45 HB ILE 45 5.733 -2.513 -4.189 312 1HG1 ILE 45 2HG1 ILE 45 3.802 -3.792 -6.177 313 2HG1 ILE 45 1HG1 ILE 45 4.086 -4.354 -4.541 314 1HG2 ILE 45 3HG2 ILE 45 6.497 -1.492 -6.600 315 2HG2 ILE 45 2HG2 ILE 45 4.795 -1.727 -6.934 316 3HG2 ILE 45 1HG2 ILE 45 5.294 -0.720 -5.587 317 1HD1 ILE 45 1HD1 ILE 45 3.315 -2.163 -3.649 318 2HD1 ILE 45 3HD1 ILE 45 2.960 -1.633 -5.288 319 3HD1 ILE 45 2HD1 ILE 45 2.081 -2.983 -4.596 320 H ALA 46 H ALA 46 5.114 -5.499 -6.918 321 HA ALA 46 HA ALA 46 6.216 -4.765 -9.597 322 1HB ALA 46 1HB ALA 46 6.690 -7.096 -8.729 323 2HB ALA 46 3HB ALA 46 4.970 -7.416 -8.762 324 3HB ALA 46 2HB ALA 46 5.831 -7.069 -10.259 325 OH TYR 47 OH TYR 47 3.011 -11.272 -9.524 326 H TYR 47 H TYR 47 3.458 -5.720 -7.680 327 HA TYR 47 HA TYR 47 1.615 -3.957 -8.989 328 1HB TYR 47 2HB TYR 47 0.177 -5.858 -10.069 329 2HB TYR 47 1HB TYR 47 1.650 -5.455 -10.909 330 HD1 TYR 47 HD1 TYR 47 0.238 -7.876 -8.424 331 HD2 TYR 47 HD2 TYR 47 3.318 -7.111 -11.269 332 HE1 TYR 47 HE1 TYR 47 1.002 -10.191 -8.232 333 HE2 TYR 47 HE2 TYR 47 4.074 -9.428 -11.069 334 HH TYR 47 HH TYR 47 3.968 -11.268 -9.454 335 H GLY 48 H GLY 48 -0.729 -5.279 -8.586 336 1HA GLY 48 2HA GLY 48 -0.717 -6.001 -5.677 337 2HA GLY 48 1HA GLY 48 -1.929 -4.922 -6.382 338 H ILE 49 H ILE 49 -1.484 -7.987 -5.403 339 HA ILE 49 HA ILE 49 -2.801 -9.440 -7.578 340 HB ILE 49 HB ILE 49 -2.228 -10.233 -4.667 341 1HG1 ILE 49 2HG1 ILE 49 -0.735 -11.203 -7.148 342 2HG1 ILE 49 1HG1 ILE 49 -0.206 -9.776 -6.282 343 1HG2 ILE 49 3HG2 ILE 49 -3.091 -11.935 -7.061 344 2HG2 ILE 49 2HG2 ILE 49 -2.652 -12.579 -5.489 345 3HG2 ILE 49 1HG2 ILE 49 -4.078 -11.581 -5.654 346 1HD1 ILE 49 1HD1 ILE 49 -0.541 -12.506 -4.988 347 2HD1 ILE 49 3HD1 ILE 49 0.978 -11.822 -5.529 348 3HD1 ILE 49 2HD1 ILE 49 0.087 -11.055 -4.222 349 H CYS 50 H CYS 50 -4.780 -8.684 -7.955 350 HA CYS 50 HA CYS 50 -6.613 -7.948 -5.774 351 1HB CYS 50 2HB CYS 50 -7.401 -7.918 -8.659 352 2HB CYS 50 1HB CYS 50 -7.857 -6.836 -7.372 353 HA PRO 51 HA PRO 51 -8.381 -12.087 -5.959 354 1HB PRO 51 2HB PRO 51 -10.624 -11.380 -4.326 355 2HB PRO 51 1HB PRO 51 -9.149 -12.193 -3.822 356 1HG PRO 51 2HG PRO 51 -9.956 -9.437 -3.295 357 2HG PRO 51 1HG PRO 51 -8.569 -10.302 -2.651 358 1HD PRO 51 2HD PRO 51 -8.570 -8.254 -4.693 359 2HD PRO 51 1HD PRO 51 -7.172 -9.151 -4.066 360 H LEU 52 H LEU 52 -10.069 -13.067 -7.027 361 HA LEU 52 HA LEU 52 -11.500 -11.383 -8.965 362 1HB LEU 52 2HB LEU 52 -11.020 -14.355 -8.596 363 2HB LEU 52 1HB LEU 52 -12.270 -13.837 -9.697 364 HG LEU 52 HG LEU 52 -10.089 -14.253 -10.836 365 1HD1 LEU 52 3HD1 LEU 52 -11.807 -12.556 -11.687 366 2HD1 LEU 52 2HD1 LEU 52 -10.783 -11.297 -11.017 367 3HD1 LEU 52 1HD1 LEU 52 -10.171 -12.346 -12.283 368 1HD2 LEU 52 2HD2 LEU 52 -8.657 -13.388 -8.892 369 2HD2 LEU 52 1HD2 LEU 52 -8.152 -12.886 -10.494 370 3HD2 LEU 52 3HD2 LEU 52 -9.016 -11.763 -9.460 371 H ALA 53 H ALA 53 -12.177 -11.667 -5.996 372 HA ALA 53 HA ALA 53 -14.036 -11.667 -4.624 373 1HB ALA 53 2HB ALA 53 -14.616 -9.796 -6.158 374 2HB ALA 53 1HB ALA 53 -15.419 -10.908 -7.253 375 3HB ALA 53 3HB ALA 53 -16.068 -10.637 -5.644 Start of MODEL 20 Start of MODEL 20 1 1H ASP 1 3H ASP 1 6.661 7.038 -15.440 2 2H ASP 1 2H ASP 1 7.158 7.662 -16.940 3 3H ASP 1 1H ASP 1 6.993 5.985 -16.732 4 HA ASP 1 HA ASP 1 9.124 5.892 -16.261 5 1HB ASP 1 2HB ASP 1 8.964 8.931 -15.984 6 2HB ASP 1 1HB ASP 1 10.468 8.031 -15.889 7 NH1 ARG 2 NH2 ARG 2 15.050 8.398 -9.075 8 NH2 ARG 2 NH1 ARG 2 15.538 6.631 -10.436 9 H ARG 2 H ARG 2 10.388 5.567 -14.498 10 HA ARG 2 HA ARG 2 10.973 5.234 -12.299 11 1HB ARG 2 2HB ARG 2 10.572 7.885 -12.381 12 2HB ARG 2 1HB ARG 2 9.201 7.508 -11.361 13 1HG ARG 2 2HG ARG 2 10.847 7.820 -9.746 14 2HG ARG 2 1HG ARG 2 10.971 6.087 -9.971 15 1HD ARG 2 2HD ARG 2 12.823 6.514 -11.669 16 2HD ARG 2 1HD ARG 2 12.734 8.224 -11.250 17 HE ARG 2 HE ARG 2 13.071 6.533 -8.911 18 1HH1 ARG 2 1HH2 ARG 2 14.371 8.914 -8.552 19 2HH1 ARG 2 2HH2 ARG 2 16.004 8.695 -9.088 20 1HH2 ARG 2 2HH1 ARG 2 15.225 5.822 -10.934 21 2HH2 ARG 2 1HH1 ARG 2 16.500 6.898 -10.470 22 H ILE 3 H ILE 3 10.298 3.615 -11.144 23 HA ILE 3 HA ILE 3 7.448 2.990 -10.868 24 HB ILE 3 HB ILE 3 9.068 1.262 -11.586 25 1HG1 ILE 3 2HG1 ILE 3 8.497 -0.565 -10.076 26 2HG1 ILE 3 1HG1 ILE 3 8.079 0.539 -8.787 27 1HG2 ILE 3 2HG2 ILE 3 10.530 1.931 -9.016 28 2HG2 ILE 3 1HG2 ILE 3 10.739 0.387 -9.823 29 3HG2 ILE 3 3HG2 ILE 3 11.143 1.875 -10.651 30 1HD1 ILE 3 3HD1 ILE 3 6.710 0.637 -11.496 31 2HD1 ILE 3 2HD1 ILE 3 6.125 -0.381 -10.186 32 3HD1 ILE 3 1HD1 ILE 3 6.168 1.366 -9.992 33 H CYS 4 H CYS 4 7.566 5.136 -9.580 34 HA CYS 4 HA CYS 4 8.369 4.837 -6.773 35 1HB CYS 4 2HB CYS 4 7.462 7.044 -8.572 36 2HB CYS 4 1HB CYS 4 7.145 7.262 -6.870 37 H THR 5 H THR 5 6.696 2.935 -7.208 38 HA THR 5 HA THR 5 3.913 3.563 -6.625 39 HB THR 5 HB THR 5 4.346 0.779 -6.001 40 HG1 THR 5 HG1 THR 5 6.403 0.742 -6.787 41 1HG2 THR 5 1HG2 THR 5 3.805 2.057 -8.740 42 2HG2 THR 5 3HG2 THR 5 3.479 0.383 -8.316 43 3HG2 THR 5 2HG2 THR 5 2.559 1.674 -7.561 44 H ASN 6 H ASN 6 2.871 2.592 -4.644 45 HA ASN 6 HA ASN 6 4.542 2.215 -2.288 46 1HB ASN 6 2HB ASN 6 3.526 4.257 -1.077 47 2HB ASN 6 1HB ASN 6 4.697 4.615 -2.320 48 1HD2 ASN 6 2HD2 ASN 6 2.472 6.629 -4.072 49 2HD2 ASN 6 1HD2 ASN 6 4.074 6.186 -3.705 50 H CYS 7 H CYS 7 3.461 1.468 -0.552 51 HA CYS 7 HA CYS 7 1.156 -0.098 -0.997 52 1HB CYS 7 2HB CYS 7 2.662 -0.894 0.578 53 2HB CYS 7 1HB CYS 7 2.874 0.657 1.327 54 H CYS 8 H CYS 8 1.313 3.130 -0.422 55 HA CYS 8 HA CYS 8 -1.053 3.484 1.221 56 1HB CYS 8 2HB CYS 8 0.638 5.093 1.349 57 2HB CYS 8 1HB CYS 8 0.786 5.231 -0.363 58 H ALA 9 H ALA 9 -0.303 4.477 -2.038 59 HA ALA 9 HA ALA 9 -2.921 5.105 -2.876 60 1HB ALA 9 2HB ALA 9 -0.437 4.459 -4.485 61 2HB ALA 9 1HB ALA 9 -1.892 5.190 -5.148 62 3HB ALA 9 3HB ALA 9 -0.964 6.040 -3.926 63 H GLY 10 H GLY 10 -1.150 2.586 -4.601 64 1HA GLY 10 2HA GLY 10 -2.009 0.824 -5.896 65 2HA GLY 10 1HA GLY 10 -2.543 0.274 -4.324 66 H THR 11 H THR 11 -4.618 0.167 -3.895 67 HA THR 11 HA THR 11 -6.790 1.604 -5.006 68 HB THR 11 HB THR 11 -7.634 -0.790 -6.230 69 HG1 THR 11 HG1 THR 11 -5.344 -1.393 -5.809 70 1HG2 THR 11 3HG2 THR 11 -6.948 1.822 -7.225 71 2HG2 THR 11 2HG2 THR 11 -6.079 0.678 -8.231 72 3HG2 THR 11 1HG2 THR 11 -7.820 0.561 -8.070 73 H LYS 12 H LYS 12 -8.126 1.471 -3.337 74 HA LYS 12 HA LYS 12 -7.940 -0.198 -1.154 75 1HB LYS 12 2HB LYS 12 -9.448 1.816 -1.446 76 2HB LYS 12 1HB LYS 12 -10.584 0.786 -2.280 77 1HG LYS 12 2HG LYS 12 -11.387 0.756 -0.055 78 2HG LYS 12 1HG LYS 12 -10.481 -0.731 -0.153 79 1HD LYS 12 2HD LYS 12 -9.856 0.338 1.924 80 2HD LYS 12 1HD LYS 12 -8.478 0.466 0.853 81 1HE LYS 12 2HE LYS 12 -9.060 2.599 2.134 82 2HE LYS 12 1HE LYS 12 -8.956 2.816 0.398 83 1HZ LYS 12 2HZ LYS 12 -11.543 2.150 1.606 84 2HZ LYS 12 1HZ LYS 12 -10.954 3.739 1.715 85 3HZ LYS 12 3HZ LYS 12 -11.199 3.028 0.193 86 H GLY 13 H GLY 13 -7.953 -2.314 -1.004 87 1HA GLY 13 2HA GLY 13 -9.306 -4.372 -0.979 88 2HA GLY 13 1HA GLY 13 -9.959 -3.926 -2.540 89 H CYS 14 H CYS 14 -7.054 -3.193 -3.408 90 HA CYS 14 HA CYS 14 -6.442 -5.850 -4.448 91 1HB CYS 14 2HB CYS 14 -5.106 -3.137 -4.706 92 2HB CYS 14 1HB CYS 14 -4.480 -4.564 -5.480 93 H LYS 15 H LYS 15 -3.811 -6.234 -4.429 94 HA LYS 15 HA LYS 15 -2.864 -5.884 -1.622 95 1HB LYS 15 2HB LYS 15 -2.846 -8.547 -3.113 96 2HB LYS 15 1HB LYS 15 -2.199 -8.262 -1.518 97 1HG LYS 15 2HG LYS 15 -4.718 -7.362 -1.075 98 2HG LYS 15 1HG LYS 15 -5.079 -8.438 -2.405 99 1HD LYS 15 2HD LYS 15 -3.610 -9.229 0.155 100 2HD LYS 15 1HD LYS 15 -5.304 -9.526 -0.161 101 1HE LYS 15 2HE LYS 15 -4.627 -10.871 -2.208 102 2HE LYS 15 1HE LYS 15 -2.952 -10.698 -1.697 103 1HZ LYS 15 2HZ LYS 15 -4.051 -11.548 0.552 104 2HZ LYS 15 1HZ LYS 15 -5.078 -12.303 -0.569 105 3HZ LYS 15 3HZ LYS 15 -3.403 -12.586 -0.626 106 OH TYR 16 OH TYR 16 -1.930 0.949 -2.102 107 H TYR 16 H TYR 16 -1.136 -4.600 -1.980 108 HA TYR 16 HA TYR 16 0.556 -4.621 -4.264 109 1HB TYR 16 2HB TYR 16 1.468 -4.012 -1.432 110 2HB TYR 16 1HB TYR 16 2.234 -3.456 -2.910 111 HD1 TYR 16 HD1 TYR 16 -0.545 -3.043 -0.617 112 HD2 TYR 16 HD2 TYR 16 1.214 -1.586 -4.199 113 HE1 TYR 16 HE1 TYR 16 -1.906 -1.033 -0.470 114 HE2 TYR 16 HE2 TYR 16 -0.169 0.426 -4.054 115 HH TYR 16 HH TYR 16 -2.787 0.759 -2.488 116 H PHE 17 H PHE 17 2.124 -6.016 -4.849 117 HA PHE 17 HA PHE 17 3.339 -7.787 -2.825 118 1HB PHE 17 2HB PHE 17 1.612 -9.155 -3.380 119 2HB PHE 17 1HB PHE 17 1.439 -8.561 -5.023 120 HD1 PHE 17 HD1 PHE 17 3.319 -9.213 -6.669 121 HD2 PHE 17 HD2 PHE 17 2.660 -11.204 -2.967 122 HE1 PHE 17 HE1 PHE 17 4.520 -11.158 -7.496 123 HE2 PHE 17 HE2 PHE 17 3.862 -13.148 -3.780 124 HZ PHE 17 HZ PHE 17 4.814 -13.132 -6.089 125 H SER 18 H SER 18 5.170 -8.778 -3.448 126 HA SER 18 HA SER 18 6.709 -7.398 -5.578 127 1HB SER 18 2HB SER 18 7.490 -7.175 -3.219 128 2HB SER 18 1HB SER 18 7.791 -8.909 -3.168 129 HG SER 18 HG SER 18 8.914 -8.139 -5.404 130 H ASP 19 H ASP 19 7.213 -8.492 -7.225 131 HA ASP 19 HA ASP 19 6.435 -10.852 -8.240 132 1HB ASP 19 2HB ASP 19 8.289 -10.680 -9.854 133 2HB ASP 19 1HB ASP 19 7.561 -9.121 -9.547 134 H ASP 20 H ASP 20 9.163 -10.657 -6.065 135 HA ASP 20 HA ASP 20 10.473 -13.086 -6.724 136 1HB ASP 20 2HB ASP 20 11.416 -12.966 -4.441 137 2HB ASP 20 1HB ASP 20 11.379 -11.369 -5.176 138 H GLY 21 H GLY 21 7.553 -12.524 -4.949 139 1HA GLY 21 2HA GLY 21 5.944 -14.465 -4.986 140 2HA GLY 21 1HA GLY 21 7.262 -15.444 -4.361 141 H THR 22 H THR 22 6.552 -12.116 -3.386 142 HA THR 22 HA THR 22 5.508 -13.109 -0.781 143 HB THR 22 HB THR 22 7.879 -11.231 -1.142 144 HG1 THR 22 HG1 THR 22 8.626 -13.160 -1.173 145 1HG2 THR 22 1HG2 THR 22 6.312 -12.150 1.354 146 2HG2 THR 22 3HG2 THR 22 7.962 -11.557 1.455 147 3HG2 THR 22 2HG2 THR 22 6.679 -10.489 0.917 148 H PHE 23 H PHE 23 3.972 -11.972 0.076 149 HA PHE 23 HA PHE 23 2.730 -9.787 -1.350 150 1HB PHE 23 2HB PHE 23 1.313 -11.323 -0.287 151 2HB PHE 23 1HB PHE 23 2.300 -11.411 1.136 152 HD1 PHE 23 HD1 PHE 23 2.175 -9.625 2.875 153 HD2 PHE 23 HD2 PHE 23 -0.389 -9.550 -0.530 154 HE1 PHE 23 HE1 PHE 23 0.729 -7.995 3.998 155 HE2 PHE 23 HE2 PHE 23 -1.829 -7.918 0.605 156 HZ PHE 23 HZ PHE 23 -1.277 -7.140 2.864 157 H VAL 24 H VAL 24 2.843 -7.668 -0.891 158 HA VAL 24 HA VAL 24 4.933 -6.741 0.993 159 HB VAL 24 HB VAL 24 3.515 -5.340 -1.331 160 1HG1 VAL 24 1HG1 VAL 24 5.883 -4.470 0.351 161 2HG1 VAL 24 3HG1 VAL 24 5.397 -3.714 -1.157 162 3HG1 VAL 24 2HG1 VAL 24 4.317 -3.664 0.228 163 1HG2 VAL 24 2HG2 VAL 24 5.187 -7.340 -1.784 164 2HG2 VAL 24 1HG2 VAL 24 5.413 -5.838 -2.661 165 3HG2 VAL 24 3HG2 VAL 24 6.422 -6.210 -1.277 166 H CYS 25 H CYS 25 1.637 -5.878 0.012 167 HA CYS 25 HA CYS 25 0.680 -5.508 2.698 168 1HB CYS 25 2HB CYS 25 1.214 -3.459 3.185 169 2HB CYS 25 1HB CYS 25 2.154 -3.349 1.729 170 H GLU 26 H GLU 26 -1.398 -3.896 2.486 171 HA GLU 26 HA GLU 26 -2.975 -4.889 0.147 172 1HB GLU 26 2HB GLU 26 -3.560 -4.685 3.049 173 2HB GLU 26 1HB GLU 26 -4.870 -4.199 2.017 174 1HG GLU 26 2HG GLU 26 -3.685 -6.692 0.980 175 2HG GLU 26 1HG GLU 26 -4.111 -6.866 2.665 176 H GLY 27 H GLY 27 -4.249 -3.637 -0.957 177 1HA GLY 27 2HA GLY 27 -3.741 -0.896 -1.401 178 2HA GLY 27 1HA GLY 27 -5.179 -1.751 -1.937 179 H GLU 28 H GLU 28 -3.970 0.556 0.094 180 HA GLU 28 HA GLU 28 -6.383 0.563 1.853 181 1HB GLU 28 2HB GLU 28 -3.516 1.009 2.334 182 2HB GLU 28 1HB GLU 28 -4.463 2.325 2.980 183 1HG GLU 28 2HG GLU 28 -4.384 0.732 4.750 184 2HG GLU 28 1HG GLU 28 -5.980 0.504 4.061 185 H SER 29 H SER 29 -5.827 1.947 -0.895 186 HA SER 29 HA SER 29 -7.296 4.406 -0.129 187 1HB SER 29 2HB SER 29 -4.911 5.083 -0.186 188 2HB SER 29 1HB SER 29 -4.765 4.492 -1.841 189 HG SER 29 HG SER 29 -6.914 6.196 -1.326 190 H ASP 30 H ASP 30 -9.013 4.371 -1.218 191 HA ASP 30 HA ASP 30 -9.336 2.955 -3.739 192 1HB ASP 30 2HB ASP 30 -11.130 3.246 -1.840 193 2HB ASP 30 1HB ASP 30 -11.352 4.863 -2.475 194 HA PRO 31 HA PRO 31 -8.275 6.394 -6.435 195 1HB PRO 31 2HB PRO 31 -10.644 5.758 -8.081 196 2HB PRO 31 1HB PRO 31 -8.941 5.741 -8.518 197 1HG PRO 31 2HG PRO 31 -10.576 3.469 -7.949 198 2HG PRO 31 1HG PRO 31 -8.834 3.463 -8.185 199 1HD PRO 31 2HD PRO 31 -10.270 3.004 -5.727 200 2HD PRO 31 1HD PRO 31 -8.516 3.037 -5.946 201 NH1 ARG 32 NH1 ARG 32 -14.064 5.007 -8.348 202 NH2 ARG 32 NH2 ARG 32 -15.710 6.133 -9.469 203 H ARG 32 H ARG 32 -11.561 5.943 -5.301 204 HA ARG 32 HA ARG 32 -12.412 8.647 -5.828 205 1HB ARG 32 2HB ARG 32 -13.687 6.237 -5.188 206 2HB ARG 32 1HB ARG 32 -13.893 7.167 -3.723 207 1HG ARG 32 2HG ARG 32 -15.779 7.739 -5.063 208 2HG ARG 32 1HG ARG 32 -14.700 9.105 -5.243 209 1HD ARG 32 2HD ARG 32 -15.405 8.579 -7.480 210 2HD ARG 32 1HD ARG 32 -13.794 7.880 -7.374 211 HE ARG 32 HE ARG 32 -15.990 6.062 -6.642 212 1HH1 ARG 32 2HH1 ARG 32 -13.582 4.831 -7.490 213 2HH1 ARG 32 1HH1 ARG 32 -13.796 4.525 -9.183 214 1HH2 ARG 32 1HH2 ARG 32 -16.456 6.800 -9.448 215 2HH2 ARG 32 2HH2 ARG 32 -15.476 5.674 -10.326 216 H ASN 33 H ASN 33 -11.163 7.026 -2.891 217 HA ASN 33 HA ASN 33 -11.546 9.505 -1.374 218 1HB ASN 33 2HB ASN 33 -10.669 8.246 0.554 219 2HB ASN 33 1HB ASN 33 -11.967 7.391 -0.242 220 1HD2 ASN 33 2HD2 ASN 33 -10.031 4.499 -0.200 221 2HD2 ASN 33 1HD2 ASN 33 -11.507 5.260 0.143 222 HA PRO 34 HA PRO 34 -7.342 10.860 -2.089 223 1HB PRO 34 2HB PRO 34 -7.276 12.979 -0.312 224 2HB PRO 34 1HB PRO 34 -8.148 13.017 -1.838 225 1HG PRO 34 2HG PRO 34 -9.240 12.646 0.936 226 2HG PRO 34 1HG PRO 34 -9.990 13.421 -0.455 227 1HD PRO 34 2HD PRO 34 -10.521 10.748 0.434 228 2HD PRO 34 1HD PRO 34 -10.983 11.461 -1.123 229 H LYS 35 H LYS 35 -7.365 8.550 -0.628 230 HA LYS 35 HA LYS 35 -5.699 9.093 1.771 231 1HB LYS 35 2HB LYS 35 -6.871 6.444 0.770 232 2HB LYS 35 1HB LYS 35 -6.120 6.693 2.327 233 1HG LYS 35 2HG LYS 35 -8.582 8.273 1.470 234 2HG LYS 35 1HG LYS 35 -8.718 6.701 2.219 235 1HD LYS 35 2HD LYS 35 -6.949 8.709 3.608 236 2HD LYS 35 1HD LYS 35 -8.670 9.017 3.648 237 1HE LYS 35 2HE LYS 35 -8.207 7.690 5.596 238 2HE LYS 35 1HE LYS 35 -8.949 6.572 4.461 239 1HZ LYS 35 2HZ LYS 35 -6.023 6.924 4.618 240 2HZ LYS 35 1HZ LYS 35 -6.852 5.839 5.627 241 3HZ LYS 35 3HZ LYS 35 -6.890 5.630 3.941 242 H ALA 36 H ALA 36 -4.898 9.450 -0.894 243 HA ALA 36 HA ALA 36 -2.801 7.419 -1.410 244 1HB ALA 36 1HB ALA 36 -4.168 8.267 -3.299 245 2HB ALA 36 3HB ALA 36 -3.572 9.895 -3.003 246 3HB ALA 36 2HB ALA 36 -2.466 8.636 -3.531 247 H CYS 37 H CYS 37 -0.630 8.017 -1.761 248 HA CYS 37 HA CYS 37 0.339 10.528 -0.473 249 1HB CYS 37 2HB CYS 37 1.803 7.954 0.058 250 2HB CYS 37 1HB CYS 37 1.764 9.410 0.994 251 HA PRO 38 HA PRO 38 2.741 9.906 -4.359 252 1HB PRO 38 2HB PRO 38 2.378 12.643 -5.070 253 2HB PRO 38 1HB PRO 38 1.570 11.260 -5.786 254 1HG PRO 38 2HG PRO 38 0.455 13.273 -3.969 255 2HG PRO 38 1HG PRO 38 -0.395 12.055 -4.907 256 1HD PRO 38 2HD PRO 38 0.148 12.021 -2.068 257 2HD PRO 38 1HD PRO 38 -0.687 10.779 -3.019 258 NH1 ARG 39 NH2 ARG 39 5.665 16.937 0.975 259 NH2 ARG 39 NH1 ARG 39 5.924 16.997 -1.292 260 H ARG 39 H ARG 39 4.169 9.619 -2.536 261 HA ARG 39 HA ARG 39 6.174 11.715 -2.358 262 1HB ARG 39 2HB ARG 39 4.189 11.920 -0.449 263 2HB ARG 39 1HB ARG 39 5.255 10.801 0.361 264 1HG ARG 39 2HG ARG 39 6.094 12.861 1.084 265 2HG ARG 39 1HG ARG 39 7.162 12.517 -0.261 266 1HD ARG 39 2HD ARG 39 5.832 13.982 -1.740 267 2HD ARG 39 1HD ARG 39 4.634 14.223 -0.469 268 HE ARG 39 HE ARG 39 7.381 14.986 0.253 269 1HH1 ARG 39 1HH2 ARG 39 5.753 16.433 1.834 270 2HH1 ARG 39 2HH2 ARG 39 5.301 17.868 0.976 271 1HH2 ARG 39 2HH1 ARG 39 6.206 16.537 -2.132 272 2HH2 ARG 39 1HH1 ARG 39 5.567 17.931 -1.326 273 H ASN 40 H ASN 40 4.955 8.597 -1.529 274 HA ASN 40 HA ASN 40 7.618 7.547 -0.770 275 1HB ASN 40 2HB ASN 40 4.868 6.251 -0.774 276 2HB ASN 40 1HB ASN 40 6.330 5.508 -0.134 277 1HD2 ASN 40 2HD2 ASN 40 4.542 8.591 1.910 278 2HD2 ASN 40 1HD2 ASN 40 4.185 8.351 0.267 279 H CYS 41 H CYS 41 8.833 6.362 -2.013 280 HA CYS 41 HA CYS 41 7.838 5.432 -4.673 281 1HB CYS 41 2HB CYS 41 10.545 6.434 -3.731 282 2HB CYS 41 1HB CYS 41 10.353 5.581 -5.243 283 H ASP 42 H ASP 42 7.928 3.294 -5.058 284 HA ASP 42 HA ASP 42 9.658 1.552 -3.380 285 1HB ASP 42 2HB ASP 42 7.193 1.771 -2.539 286 2HB ASP 42 1HB ASP 42 6.749 0.843 -3.953 287 HA PRO 43 HA PRO 43 10.164 0.200 -7.725 288 1HB PRO 43 2HB PRO 43 12.927 -0.321 -6.908 289 2HB PRO 43 1HB PRO 43 12.351 0.738 -8.181 290 1HG PRO 43 2HG PRO 43 13.430 1.547 -5.679 291 2HG PRO 43 1HG PRO 43 12.636 2.586 -6.853 292 1HD PRO 43 2HD PRO 43 11.608 1.629 -4.270 293 2HD PRO 43 1HD PRO 43 10.937 2.883 -5.329 294 NH1 ARG 44 NH2 ARG 44 10.700 -0.444 -0.937 295 NH2 ARG 44 NH1 ARG 44 10.481 -2.364 0.276 296 H ARG 44 H ARG 44 10.902 -1.028 -4.568 297 HA ARG 44 HA ARG 44 11.473 -3.738 -5.287 298 1HB ARG 44 2HB ARG 44 10.306 -2.586 -2.719 299 2HB ARG 44 1HB ARG 44 10.868 -4.234 -2.895 300 1HG ARG 44 2HG ARG 44 13.129 -3.299 -3.615 301 2HG ARG 44 1HG ARG 44 12.543 -1.702 -3.191 302 1HD ARG 44 2HD ARG 44 12.299 -3.892 -1.111 303 2HD ARG 44 1HD ARG 44 13.879 -3.186 -1.410 304 HE ARG 44 HE ARG 44 13.156 -1.252 -0.318 305 1HH1 ARG 44 1HH2 ARG 44 11.275 0.160 -1.490 306 2HH1 ARG 44 2HH2 ARG 44 9.746 -0.208 -0.763 307 1HH2 ARG 44 2HH1 ARG 44 10.892 -3.199 0.640 308 2HH2 ARG 44 1HH1 ARG 44 9.520 -2.155 0.462 309 H ILE 45 H ILE 45 8.503 -2.004 -5.261 310 HA ILE 45 HA ILE 45 6.809 -4.380 -4.990 311 HB ILE 45 HB ILE 45 6.438 -1.413 -5.255 312 1HG1 ILE 45 2HG1 ILE 45 4.626 -3.481 -3.968 313 2HG1 ILE 45 1HG1 ILE 45 6.138 -3.017 -3.224 314 1HG2 ILE 45 1HG2 ILE 45 4.344 -3.300 -6.438 315 2HG2 ILE 45 3HG2 ILE 45 4.011 -1.641 -5.972 316 3HG2 ILE 45 2HG2 ILE 45 5.149 -1.971 -7.261 317 1HD1 ILE 45 1HD1 ILE 45 4.981 -0.526 -3.788 318 2HD1 ILE 45 3HD1 ILE 45 3.599 -1.508 -3.344 319 3HD1 ILE 45 2HD1 ILE 45 4.941 -1.330 -2.229 320 H ALA 46 H ALA 46 5.794 -5.427 -6.627 321 HA ALA 46 HA ALA 46 6.955 -5.041 -9.353 322 1HB ALA 46 1HB ALA 46 5.624 -7.445 -8.024 323 2HB ALA 46 3HB ALA 46 6.130 -7.403 -9.706 324 3HB ALA 46 2HB ALA 46 7.323 -7.243 -8.436 325 OH TYR 47 OH TYR 47 4.281 -11.130 -9.926 326 H TYR 47 H TYR 47 3.951 -5.802 -7.680 327 HA TYR 47 HA TYR 47 2.375 -3.976 -9.260 328 1HB TYR 47 2HB TYR 47 0.905 -6.025 -10.221 329 2HB TYR 47 1HB TYR 47 2.301 -5.455 -11.096 330 HD1 TYR 47 HD1 TYR 47 1.246 -8.040 -8.602 331 HD2 TYR 47 HD2 TYR 47 4.083 -6.931 -11.580 332 HE1 TYR 47 HE1 TYR 47 2.239 -10.277 -8.504 333 HE2 TYR 47 HE2 TYR 47 5.070 -9.165 -11.473 334 HH TYR 47 HH TYR 47 3.624 -11.730 -9.564 335 H GLY 48 H GLY 48 -0.099 -4.849 -9.007 336 1HA GLY 48 2HA GLY 48 -0.441 -5.429 -6.086 337 2HA GLY 48 1HA GLY 48 -1.474 -4.330 -6.995 338 H ILE 49 H ILE 49 -1.084 -7.477 -5.911 339 HA ILE 49 HA ILE 49 -2.646 -8.827 -7.980 340 HB ILE 49 HB ILE 49 -1.738 -9.638 -5.168 341 1HG1 ILE 49 2HG1 ILE 49 0.150 -9.399 -6.722 342 2HG1 ILE 49 1HG1 ILE 49 -0.099 -11.086 -6.353 343 1HG2 ILE 49 2HG2 ILE 49 -3.367 -11.164 -7.210 344 2HG2 ILE 49 1HG2 ILE 49 -2.287 -12.034 -6.133 345 3HG2 ILE 49 3HG2 ILE 49 -3.584 -11.058 -5.472 346 1HD1 ILE 49 1HD1 ILE 49 -1.579 -11.053 -8.586 347 2HD1 ILE 49 3HD1 ILE 49 -0.625 -9.621 -8.937 348 3HD1 ILE 49 2HD1 ILE 49 0.165 -11.166 -8.682 349 H CYS 50 H CYS 50 -4.605 -7.992 -8.175 350 HA CYS 50 HA CYS 50 -6.248 -7.344 -5.808 351 1HB CYS 50 2HB CYS 50 -6.969 -6.995 -8.717 352 2HB CYS 50 1HB CYS 50 -7.739 -6.249 -7.344 353 HA PRO 51 HA PRO 51 -8.405 -11.273 -6.383 354 1HB PRO 51 2HB PRO 51 -10.558 -10.639 -4.644 355 2HB PRO 51 1HB PRO 51 -9.075 -11.470 -4.213 356 1HG PRO 51 2HG PRO 51 -9.867 -8.708 -3.578 357 2HG PRO 51 1HG PRO 51 -8.558 -9.662 -2.894 358 1HD PRO 51 2HD PRO 51 -8.324 -7.529 -4.819 359 2HD PRO 51 1HD PRO 51 -7.022 -8.566 -4.206 360 H LEU 52 H LEU 52 -8.859 -10.769 -8.540 361 HA LEU 52 HA LEU 52 -11.679 -10.362 -9.129 362 1HB LEU 52 2HB LEU 52 -10.311 -8.015 -8.978 363 2HB LEU 52 1HB LEU 52 -9.862 -8.451 -10.606 364 HG LEU 52 HG LEU 52 -12.672 -8.930 -10.528 365 1HD1 LEU 52 3HD1 LEU 52 -12.021 -6.315 -9.111 366 2HD1 LEU 52 2HD1 LEU 52 -13.615 -6.830 -9.642 367 3HD1 LEU 52 1HD1 LEU 52 -12.787 -7.711 -8.369 368 1HD2 LEU 52 3HD2 LEU 52 -11.381 -7.957 -12.422 369 2HD2 LEU 52 2HD2 LEU 52 -12.789 -6.981 -12.039 370 3HD2 LEU 52 1HD2 LEU 52 -11.194 -6.459 -11.522 371 H ALA 53 H ALA 53 -11.872 -10.199 -11.657 372 HA ALA 53 HA ALA 53 -9.852 -11.759 -13.114 373 1HB ALA 53 3HB ALA 53 -12.671 -12.811 -12.604 374 2HB ALA 53 2HB ALA 53 -11.558 -13.505 -13.775 375 3HB ALA 53 1HB ALA 53 -11.171 -13.547 -12.063 No H/Q in entry = 375 No H/Q in entry = 375
Contact the webmaster for help, if required. Sunday, July 7, 2024 7:34:22 PM GMT (wattos1)