NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
3411 | 1dox | cing | 1-original | 8 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 659 H/Q atoms Start of MODEL 1 1 1H ALA 1 H2 ALA 1 14.945 -0.276 -7.412 2 2H ALA 1 H3 ALA 1 14.450 1.207 -6.745 3 3H ALA 1 H1 ALA 1 14.883 -0.078 -5.726 4 HA ALA 1 HA ALA 1 12.578 -0.119 -5.654 5 1HB ALA 1 HB2 ALA 1 12.391 1.519 -7.579 6 2HB ALA 1 HB3 ALA 1 12.549 0.144 -8.672 7 3HB ALA 1 HB1 ALA 1 11.170 0.246 -7.576 8 H SER 2 H SER 2 12.045 -2.203 -5.231 9 HA SER 2 HA SER 2 12.848 -4.268 -7.228 10 1HB SER 2 HB1 SER 2 12.435 -5.523 -4.743 11 2HB SER 2 HB2 SER 2 13.963 -5.248 -5.560 12 HG SER 2 HG SER 2 12.682 -3.313 -3.954 13 H TYR 3 H TYR 3 10.231 -2.892 -5.362 14 HA TYR 3 HA TYR 3 8.010 -3.607 -5.138 15 1HB TYR 3 HB1 TYR 3 7.160 -4.415 -7.510 16 2HB TYR 3 HB2 TYR 3 7.565 -2.729 -7.180 17 HD1 TYR 3 HD1 TYR 3 9.715 -1.799 -7.856 18 HD2 TYR 3 HD2 TYR 3 8.566 -5.804 -8.853 19 HE1 TYR 3 HE1 TYR 3 11.530 -1.888 -9.538 20 HE2 TYR 3 HE2 TYR 3 10.373 -5.910 -10.543 21 HH TYR 3 HH TYR 3 11.706 -4.281 -11.923 22 H THR 4 H THR 4 8.275 -5.610 -3.715 23 HA THR 4 HA THR 4 7.399 -7.977 -5.113 24 HB THR 4 HB THR 4 9.965 -7.929 -3.530 25 HG1 THR 4 HG1 THR 4 10.852 -8.485 -5.521 26 1HG2 THR 4 HG2 THR 4 8.136 -10.110 -4.361 27 2HG2 THR 4 HG2 THR 4 9.852 -10.388 -4.655 28 3HG2 THR 4 HG2 THR 4 9.280 -10.049 -3.021 29 H VAL 5 H VAL 5 8.130 -6.487 -1.954 30 HA VAL 5 HA VAL 5 7.361 -8.447 -0.183 31 HB VAL 5 HB VAL 5 6.450 -5.605 0.245 32 1HG1 VAL 5 HG1 VAL 5 7.027 -7.997 1.900 33 2HG1 VAL 5 HG1 VAL 5 7.590 -6.449 2.532 34 3HG1 VAL 5 HG1 VAL 5 5.880 -6.686 2.173 35 1HG2 VAL 5 HG2 VAL 5 9.094 -6.658 -0.315 36 2HG2 VAL 5 HG2 VAL 5 8.602 -4.981 -0.085 37 3HG2 VAL 5 HG2 VAL 5 9.020 -5.981 1.302 38 H LYS 6 H LYS 6 5.300 -8.327 1.276 39 HA LYS 6 HA LYS 6 3.147 -9.410 -0.236 40 1HB LYS 6 HB1 LYS 6 3.728 -8.846 2.595 41 2HB LYS 6 HB2 LYS 6 2.013 -8.824 2.180 42 1HG LYS 6 HG1 LYS 6 2.301 -11.085 2.603 43 2HG LYS 6 HG2 LYS 6 2.637 -11.043 0.872 44 1HD LYS 6 HD1 LYS 6 4.973 -11.152 1.200 45 2HD LYS 6 HD2 LYS 6 4.844 -10.676 2.894 46 1HE LYS 6 HE1 LYS 6 3.280 -12.974 2.734 47 2HE LYS 6 HE2 LYS 6 4.664 -13.335 1.703 48 1HZ LYS 6 HZ1 LYS 6 5.692 -12.079 3.928 49 2HZ LYS 6 HZ2 LYS 6 4.536 -13.168 4.532 50 3HZ LYS 6 HZ3 LYS 6 5.802 -13.728 3.547 51 H LEU 7 H LEU 7 1.779 -8.307 -1.462 52 HA LEU 7 HA LEU 7 0.582 -5.807 -0.392 53 1HB LEU 7 HB1 LEU 7 2.566 -5.591 -2.141 54 2HB LEU 7 HB2 LEU 7 1.294 -5.988 -3.284 55 HG LEU 7 HG LEU 7 1.484 -3.590 -3.011 56 1HD1 LEU 7 HD1 LEU 7 -0.738 -4.814 -3.328 57 2HD1 LEU 7 HD1 LEU 7 -1.031 -4.414 -1.652 58 3HD1 LEU 7 HD1 LEU 7 -0.796 -3.133 -2.822 59 1HD2 LEU 7 HD2 LEU 7 2.365 -3.810 -0.652 60 2HD2 LEU 7 HD2 LEU 7 1.194 -2.520 -0.901 61 3HD2 LEU 7 HD2 LEU 7 0.695 -4.025 -0.150 62 H ILE 8 H ILE 8 -1.675 -5.747 -0.879 63 HA ILE 8 HA ILE 8 -2.557 -7.201 -3.223 64 HB ILE 8 HB ILE 8 -3.062 -8.366 -0.509 65 1HG1 ILE 8 HG1 ILE 8 -2.968 -10.350 -2.392 66 2HG1 ILE 8 HG1 ILE 8 -1.936 -9.123 -3.123 67 1HG2 ILE 8 HG2 ILE 8 -5.301 -7.884 -1.497 68 2HG2 ILE 8 HG2 ILE 8 -4.815 -8.711 -2.974 69 3HG2 ILE 8 HG2 ILE 8 -4.977 -9.617 -1.468 70 1HD1 ILE 8 HD1 ILE 8 -1.077 -9.064 -0.523 71 2HD1 ILE 8 HD1 ILE 8 -1.480 -10.770 -0.718 72 3HD1 ILE 8 HD1 ILE 8 -0.312 -10.010 -1.799 73 H THR 9 H THR 9 -4.359 -6.426 -4.032 74 HA THR 9 HA THR 9 -6.145 -4.733 -2.360 75 HB THR 9 HB THR 9 -5.670 -2.843 -3.560 76 HG1 THR 9 HG1 THR 9 -4.792 -4.375 -5.744 77 1HG2 THR 9 HG2 THR 9 -3.178 -4.480 -3.975 78 2HG2 THR 9 HG2 THR 9 -3.266 -2.748 -4.273 79 3HG2 THR 9 HG2 THR 9 -3.512 -3.372 -2.644 80 HA PRO 10 HA PRO 10 -9.428 -5.986 -5.101 81 1HB PRO 10 HB1 PRO 10 -9.084 -4.059 -7.305 82 2HB PRO 10 HB2 PRO 10 -10.494 -4.338 -6.272 83 1HG PRO 10 HG1 PRO 10 -8.687 -2.171 -6.067 84 2HG PRO 10 HG2 PRO 10 -9.930 -2.618 -4.891 85 1HD PRO 10 HD2 PRO 10 -7.095 -2.831 -4.607 86 2HD PRO 10 HD1 PRO 10 -8.327 -3.286 -3.426 87 H ASP 11 H ASP 11 -6.347 -5.143 -6.370 88 HA ASP 11 HA ASP 11 -6.392 -7.219 -8.465 89 1HB ASP 11 HB1 ASP 11 -5.334 -4.917 -8.858 90 2HB ASP 11 HB2 ASP 11 -4.106 -5.379 -7.680 91 H GLY 12 H GLY 12 -6.813 -8.519 -6.431 92 1HA GLY 12 HA1 GLY 12 -5.855 -9.453 -4.333 93 2HA GLY 12 HA2 GLY 12 -5.587 -10.559 -5.669 94 H GLU 13 H GLU 13 -3.594 -11.345 -5.704 95 HA GLU 13 HA GLU 13 -1.481 -10.604 -4.048 96 1HB GLU 13 HB1 GLU 13 -1.583 -12.750 -5.208 97 2HB GLU 13 HB2 GLU 13 -1.313 -11.943 -6.753 98 1HG GLU 13 HG1 GLU 13 0.842 -12.673 -6.158 99 2HG GLU 13 HG2 GLU 13 0.830 -10.993 -5.621 100 H SER 14 H SER 14 -0.015 -9.021 -4.022 101 HA SER 14 HA SER 14 0.853 -7.710 -6.509 102 1HB SER 14 HB1 SER 14 -0.827 -6.160 -5.835 103 2HB SER 14 HB2 SER 14 -0.444 -6.370 -4.132 104 HG SER 14 HG SER 14 1.455 -5.381 -5.974 105 H SER 15 H SER 15 3.074 -7.482 -6.381 106 HA SER 15 HA SER 15 4.360 -7.993 -3.749 107 1HB SER 15 HB1 SER 15 5.952 -8.207 -6.225 108 2HB SER 15 HB2 SER 15 5.855 -9.296 -4.850 109 HG SER 15 HG SER 15 3.685 -9.802 -5.699 110 H ILE 16 H ILE 16 5.470 -6.267 -2.845 111 HA ILE 16 HA ILE 16 6.748 -4.355 -4.600 112 HB ILE 16 HB ILE 16 5.619 -2.694 -2.740 113 1HG1 ILE 16 HG1 ILE 16 4.122 -4.795 -2.471 114 2HG1 ILE 16 HG1 ILE 16 3.352 -3.230 -2.608 115 1HG2 ILE 16 HG2 ILE 16 6.106 -2.572 -5.341 116 2HG2 ILE 16 HG2 ILE 16 4.406 -2.984 -5.468 117 3HG2 ILE 16 HG2 ILE 16 4.893 -1.531 -4.603 118 1HD1 ILE 16 HD1 ILE 16 3.849 -4.434 -5.211 119 2HD1 ILE 16 HD1 ILE 16 2.825 -5.447 -4.204 120 3HD1 ILE 16 HD1 ILE 16 2.346 -3.789 -4.564 121 H GLU 17 H GLU 17 8.708 -3.543 -3.703 122 HA GLU 17 HA GLU 17 9.170 -3.406 -0.861 123 1HB GLU 17 HB1 GLU 17 10.783 -5.109 -0.653 124 2HB GLU 17 HB2 GLU 17 9.622 -5.858 -1.726 125 1HG GLU 17 HG1 GLU 17 11.299 -6.226 -3.156 126 2HG GLU 17 HG2 GLU 17 11.318 -4.492 -3.457 127 H CYS 18 H CYS 18 9.059 -1.563 -2.949 128 HA CYS 18 HA CYS 18 10.927 -0.680 -4.531 129 1HB CYS 18 HB1 CYS 18 9.121 0.668 -3.063 130 2HB CYS 18 HB2 CYS 18 10.609 1.281 -2.338 131 HG CYS 18 HG CYS 18 11.297 2.314 -4.554 132 H SER 19 H SER 19 11.610 -0.708 -1.024 133 HA SER 19 HA SER 19 13.705 -0.397 0.071 134 1HB SER 19 HB1 SER 19 13.828 -2.607 -1.613 135 2HB SER 19 HB2 SER 19 15.232 -1.662 -2.102 136 HG SER 19 HG SER 19 14.566 -2.683 0.451 137 H ASP 20 H ASP 20 12.719 1.527 -1.899 138 HA ASP 20 HA ASP 20 15.109 3.132 -2.242 139 1HB ASP 20 HB1 ASP 20 14.840 1.275 -4.171 140 2HB ASP 20 HB2 ASP 20 13.712 2.467 -4.816 141 H ASP 21 H ASP 21 12.972 3.852 -0.829 142 HA ASP 21 HA ASP 21 11.446 5.660 -0.632 143 1HB ASP 21 HB1 ASP 21 11.726 6.163 -3.590 144 2HB ASP 21 HB2 ASP 21 11.409 7.321 -2.297 145 H THR 22 H THR 22 9.375 4.889 -0.358 146 HA THR 22 HA THR 22 8.126 2.847 -1.731 147 HB THR 22 HB THR 22 5.966 3.869 -1.080 148 HG1 THR 22 HG1 THR 22 7.471 6.060 -0.146 149 1HG2 THR 22 HG2 THR 22 8.042 3.075 0.580 150 2HG2 THR 22 HG2 THR 22 7.518 4.606 1.281 151 3HG2 THR 22 HG2 THR 22 6.362 3.292 1.064 152 H TYR 23 H TYR 23 8.167 2.672 -3.949 153 HA TYR 23 HA TYR 23 8.366 4.675 -5.847 154 1HB TYR 23 HB1 TYR 23 6.453 2.998 -7.045 155 2HB TYR 23 HB2 TYR 23 8.202 2.902 -7.219 156 HD1 TYR 23 HD1 TYR 23 5.852 2.173 -4.421 157 HD2 TYR 23 HD2 TYR 23 8.928 0.706 -7.009 158 HE1 TYR 23 HE1 TYR 23 5.817 0.019 -3.214 159 HE2 TYR 23 HE2 TYR 23 8.913 -1.456 -5.793 160 HH TYR 23 HH TYR 23 7.249 -1.843 -2.817 161 H ILE 24 H ILE 24 7.004 6.122 -6.889 162 HA ILE 24 HA ILE 24 4.945 7.321 -5.420 163 HB ILE 24 HB ILE 24 5.436 7.330 -8.406 164 1HG1 ILE 24 HG1 ILE 24 6.133 9.775 -7.508 165 2HG1 ILE 24 HG1 ILE 24 6.454 8.840 -6.046 166 1HG2 ILE 24 HG2 ILE 24 3.153 8.227 -6.994 167 2HG2 ILE 24 HG2 ILE 24 4.092 9.668 -7.381 168 3HG2 ILE 24 HG2 ILE 24 3.581 8.577 -8.669 169 1HD1 ILE 24 HD1 ILE 24 7.431 7.617 -8.557 170 2HD1 ILE 24 HD1 ILE 24 8.241 9.111 -8.086 171 3HD1 ILE 24 HD1 ILE 24 8.215 7.737 -6.981 172 H LEU 25 H LEU 25 3.896 6.249 -8.576 173 HA LEU 25 HA LEU 25 1.285 5.590 -7.633 174 1HB LEU 25 HB1 LEU 25 1.820 6.283 -9.958 175 2HB LEU 25 HB2 LEU 25 2.616 4.730 -10.220 176 HG LEU 25 HG LEU 25 0.019 4.253 -9.097 177 1HD1 LEU 25 HD1 LEU 25 0.134 6.554 -10.831 178 2HD1 LEU 25 HD1 LEU 25 -0.756 5.259 -11.631 179 3HD1 LEU 25 HD1 LEU 25 -1.272 5.834 -10.047 180 1HD2 LEU 25 HD2 LEU 25 1.762 3.248 -11.081 181 2HD2 LEU 25 HD2 LEU 25 0.237 2.539 -10.550 182 3HD2 LEU 25 HD2 LEU 25 0.263 3.650 -11.920 183 H ASP 26 H ASP 26 4.080 3.464 -8.391 184 HA ASP 26 HA ASP 26 2.795 0.967 -8.316 185 1HB ASP 26 HB1 ASP 26 5.446 1.861 -8.274 186 2HB ASP 26 HB2 ASP 26 5.285 0.890 -6.811 187 H ALA 27 H ALA 27 4.487 2.336 -5.474 188 HA ALA 27 HA ALA 27 3.247 0.596 -3.618 189 1HB ALA 27 HB1 ALA 27 4.581 3.271 -3.383 190 2HB ALA 27 HB2 ALA 27 3.665 2.664 -2.005 191 3HB ALA 27 HB3 ALA 27 5.021 1.733 -2.642 192 H ALA 28 H ALA 28 2.046 3.280 -5.415 193 HA ALA 28 HA ALA 28 -0.117 4.027 -3.725 194 1HB ALA 28 HB2 ALA 28 0.815 5.121 -5.953 195 2HB ALA 28 HB3 ALA 28 -0.434 4.121 -6.696 196 3HB ALA 28 HB1 ALA 28 -0.871 5.329 -5.488 197 H GLU 29 H GLU 29 0.206 1.582 -6.300 198 HA GLU 29 HA GLU 29 -2.422 0.603 -6.422 199 1HB GLU 29 HB1 GLU 29 0.073 -1.118 -6.183 200 2HB GLU 29 HB2 GLU 29 -1.471 -1.609 -6.880 201 1HG GLU 29 HG1 GLU 29 -0.537 0.834 -8.130 202 2HG GLU 29 HG2 GLU 29 0.692 -0.426 -8.244 203 H GLU 30 H GLU 30 -0.004 0.469 -3.954 204 HA GLU 30 HA GLU 30 -1.353 -1.450 -2.271 205 1HB GLU 30 HB1 GLU 30 0.529 0.685 -1.279 206 2HB GLU 30 HB2 GLU 30 0.328 -0.951 -0.680 207 1HG GLU 30 HG1 GLU 30 1.188 -1.779 -2.911 208 2HG GLU 30 HG2 GLU 30 1.610 -0.111 -3.279 209 H ALA 31 H ALA 31 -0.966 2.018 -2.366 210 HA ALA 31 HA ALA 31 -2.583 2.859 -0.278 211 1HB ALA 31 HB3 ALA 31 -1.176 4.085 -2.169 212 2HB ALA 31 HB1 ALA 31 -2.759 4.220 -2.932 213 3HB ALA 31 HB2 ALA 31 -2.487 4.920 -1.335 214 H GLY 32 H GLY 32 -3.453 1.311 -3.266 215 1HA GLY 32 HA1 GLY 32 -5.771 0.220 -3.032 216 2HA GLY 32 HA2 GLY 32 -6.338 1.867 -2.758 217 H LEU 33 H LEU 33 -3.809 0.979 -5.042 218 HA LEU 33 HA LEU 33 -3.575 1.700 -7.254 219 1HB LEU 33 HB1 LEU 33 -4.846 0.219 -8.661 220 2HB LEU 33 HB2 LEU 33 -4.345 -0.663 -7.232 221 HG LEU 33 HG LEU 33 -6.895 0.710 -6.896 222 1HD1 LEU 33 HD1 LEU 33 -6.460 -1.176 -9.180 223 2HD1 LEU 33 HD1 LEU 33 -7.964 -1.303 -8.268 224 3HD1 LEU 33 HD1 LEU 33 -7.544 0.212 -9.069 225 1HD2 LEU 33 HD2 LEU 33 -5.486 -1.455 -5.831 226 2HD2 LEU 33 HD2 LEU 33 -7.132 -0.981 -5.416 227 3HD2 LEU 33 HD2 LEU 33 -6.852 -2.192 -6.666 228 H ASP 34 H ASP 34 -5.113 3.510 -5.676 229 HA ASP 34 HA ASP 34 -7.348 4.363 -7.340 230 1HB ASP 34 HB1 ASP 34 -7.179 4.559 -4.766 231 2HB ASP 34 HB2 ASP 34 -6.134 5.944 -5.083 232 H LEU 35 H LEU 35 -4.003 4.734 -7.374 233 HA LEU 35 HA LEU 35 -2.564 6.280 -8.415 234 1HB LEU 35 HB1 LEU 35 -4.890 6.836 -10.257 235 2HB LEU 35 HB2 LEU 35 -3.170 6.796 -10.646 236 HG LEU 35 HG LEU 35 -3.664 4.264 -9.607 237 1HD1 LEU 35 HD1 LEU 35 -6.159 5.181 -10.066 238 2HD1 LEU 35 HD1 LEU 35 -5.775 4.581 -11.680 239 3HD1 LEU 35 HD1 LEU 35 -5.713 3.490 -10.296 240 1HD2 LEU 35 HD2 LEU 35 -2.722 5.469 -11.975 241 2HD2 LEU 35 HD2 LEU 35 -2.591 3.768 -11.529 242 3HD2 LEU 35 HD2 LEU 35 -3.961 4.324 -12.490 243 HA PRO 36 HA PRO 36 -4.791 9.708 -6.174 244 1HB PRO 36 HB1 PRO 36 -2.260 10.224 -4.891 245 2HB PRO 36 HB2 PRO 36 -3.764 9.656 -4.152 246 1HG PRO 36 HG1 PRO 36 -1.369 8.135 -4.623 247 2HG PRO 36 HG2 PRO 36 -2.895 7.562 -3.934 248 1HD PRO 36 HD2 PRO 36 -1.809 6.998 -6.550 249 2HD PRO 36 HD1 PRO 36 -3.326 6.404 -5.844 250 H TYR 37 H TYR 37 -4.720 10.693 -8.353 251 HA TYR 37 HA TYR 37 -2.222 12.179 -8.980 252 1HB TYR 37 HB1 TYR 37 -3.385 10.871 -10.787 253 2HB TYR 37 HB2 TYR 37 -4.769 11.951 -10.613 254 HD1 TYR 37 HD1 TYR 37 -1.042 12.427 -10.716 255 HD2 TYR 37 HD2 TYR 37 -4.874 13.534 -12.311 256 HE1 TYR 37 HE1 TYR 37 0.055 14.079 -12.204 257 HE2 TYR 37 HE2 TYR 37 -3.776 15.185 -13.801 258 HH TYR 37 HH TYR 37 -0.404 15.242 -14.311 259 H SER 38 H SER 38 -4.393 12.739 -6.845 260 HA SER 38 HA SER 38 -5.510 15.300 -7.725 261 1HB SER 38 HB1 SER 38 -5.621 13.678 -5.196 262 2HB SER 38 HB2 SER 38 -6.132 15.363 -5.183 263 HG SER 38 HG SER 38 -7.787 14.884 -6.448 264 H CYS 39 H CYS 39 -3.578 14.544 -4.794 265 HA CYS 39 HA CYS 39 -2.252 17.180 -5.206 266 1HB CYS 39 HB1 CYS 39 -2.050 17.411 -2.899 267 2HB CYS 39 HB2 CYS 39 -3.580 16.554 -3.036 268 H ARG 40 H ARG 40 -1.518 13.813 -4.267 269 HA ARG 40 HA ARG 40 0.409 12.557 -4.825 270 1HB ARG 40 HB1 ARG 40 0.572 14.324 -6.764 271 2HB ARG 40 HB2 ARG 40 1.836 15.030 -5.756 272 1HG ARG 40 HG1 ARG 40 3.288 13.453 -6.434 273 2HG ARG 40 HG2 ARG 40 2.212 12.186 -5.842 274 1HD ARG 40 HD1 ARG 40 1.632 11.634 -7.942 275 2HD ARG 40 HD2 ARG 40 1.141 13.295 -8.277 276 HE ARG 40 HE ARG 40 3.908 13.368 -8.449 277 1HH1 ARG 40 HH2 ARG 40 1.355 11.505 -9.841 278 2HH1 ARG 40 HH2 ARG 40 2.200 11.217 -11.324 279 1HH2 ARG 40 HH1 ARG 40 5.019 12.997 -10.379 280 2HH2 ARG 40 HH1 ARG 40 4.272 12.058 -11.628 281 H ALA 41 H ALA 41 0.452 15.539 -3.011 282 HA ALA 41 HA ALA 41 2.900 14.629 -1.578 283 1HB ALA 41 HB3 ALA 41 2.289 17.119 -2.570 284 2HB ALA 41 HB1 ALA 41 1.800 17.269 -0.882 285 3HB ALA 41 HB2 ALA 41 3.455 16.809 -1.284 286 H GLY 42 H GLY 42 -0.062 16.433 -0.627 287 1HA GLY 42 HA1 GLY 42 -1.006 14.449 1.202 288 2HA GLY 42 HA2 GLY 42 -0.001 15.597 2.086 289 H ALA 43 H ALA 43 -2.864 15.352 0.027 290 HA ALA 43 HA ALA 43 -4.121 17.536 1.537 291 1HB ALA 43 HB2 ALA 43 -2.975 17.927 -1.111 292 2HB ALA 43 HB3 ALA 43 -4.703 18.275 -1.092 293 3HB ALA 43 HB1 ALA 43 -3.622 19.121 0.014 294 H CYS 44 H CYS 44 -4.334 14.868 -0.729 295 HA CYS 44 HA CYS 44 -7.306 15.003 -0.539 296 1HB CYS 44 HB1 CYS 44 -7.377 13.665 -2.568 297 2HB CYS 44 HB2 CYS 44 -6.325 15.050 -2.844 298 H SER 45 H SER 45 -7.906 12.362 -1.141 299 HA SER 45 HA SER 45 -6.515 10.787 0.979 300 1HB SER 45 HB1 SER 45 -9.455 11.351 0.691 301 2HB SER 45 HB2 SER 45 -8.917 9.838 1.416 302 HG SER 45 HG SER 45 -9.016 11.226 3.090 303 H THR 46 H THR 46 -6.159 10.665 -1.871 304 HA THR 46 HA THR 46 -7.675 8.303 -2.771 305 HB THR 46 HB THR 46 -5.640 8.812 -4.621 306 HG1 THR 46 HG1 THR 46 -5.694 11.044 -4.837 307 1HG2 THR 46 HG2 THR 46 -8.274 8.469 -4.707 308 2HG2 THR 46 HG2 THR 46 -8.266 10.229 -4.819 309 3HG2 THR 46 HG2 THR 46 -7.419 9.264 -6.029 310 H CYS 47 H CYS 47 -5.037 8.778 -0.821 311 HA CYS 47 HA CYS 47 -3.647 6.331 -1.797 312 1HB CYS 47 HB1 CYS 47 -1.926 7.076 0.013 313 2HB CYS 47 HB2 CYS 47 -2.004 7.979 -1.496 314 H ALA 48 H ALA 48 -5.780 5.338 -0.854 315 HA ALA 48 HA ALA 48 -5.946 5.116 2.044 316 1HB ALA 48 HB2 ALA 48 -7.811 4.823 0.216 317 2HB ALA 48 HB3 ALA 48 -7.229 3.159 0.160 318 3HB ALA 48 HB1 ALA 48 -7.855 3.823 1.669 319 H GLY 49 H GLY 49 -6.514 2.076 1.652 320 1HA GLY 49 HA1 GLY 49 -5.143 0.086 1.407 321 2HA GLY 49 HA2 GLY 49 -3.707 1.111 1.453 322 H LYS 50 H LYS 50 -5.160 -1.192 3.267 323 HA LYS 50 HA LYS 50 -5.209 0.138 5.850 324 1HB LYS 50 HB1 LYS 50 -5.550 -2.594 4.821 325 2HB LYS 50 HB2 LYS 50 -4.834 -2.518 6.431 326 1HG LYS 50 HG1 LYS 50 -6.889 -0.623 6.494 327 2HG LYS 50 HG2 LYS 50 -7.576 -1.986 5.610 328 1HD LYS 50 HD1 LYS 50 -6.250 -3.250 7.663 329 2HD LYS 50 HD2 LYS 50 -6.830 -1.781 8.449 330 1HE LYS 50 HE1 LYS 50 -9.009 -2.418 8.311 331 2HE LYS 50 HE2 LYS 50 -8.809 -3.089 6.692 332 1HZ LYS 50 HZ2 LYS 50 -7.330 -4.707 8.353 333 2HZ LYS 50 HZ3 LYS 50 -8.773 -4.418 9.202 334 3HZ LYS 50 HZ1 LYS 50 -8.827 -5.078 7.640 335 H ILE 51 H ILE 51 -3.158 1.235 5.882 336 HA ILE 51 HA ILE 51 -0.977 1.471 6.674 337 HB ILE 51 HB ILE 51 -1.273 -1.473 7.283 338 1HG1 ILE 51 HG1 ILE 51 -1.274 -0.016 9.641 339 2HG1 ILE 51 HG1 ILE 51 -2.219 0.994 8.545 340 1HG2 ILE 51 HG2 ILE 51 1.016 0.241 7.335 341 2HG2 ILE 51 HG2 ILE 51 0.557 -0.119 8.999 342 3HG2 ILE 51 HG2 ILE 51 0.896 -1.434 7.873 343 1HD1 ILE 51 HD1 ILE 51 -2.711 -1.973 8.881 344 2HD1 ILE 51 HD1 ILE 51 -3.556 -0.747 9.827 345 3HD1 ILE 51 HD1 ILE 51 -3.747 -0.796 8.074 346 H THR 52 H THR 52 -0.722 1.665 4.150 347 HA THR 52 HA THR 52 0.734 -0.552 2.880 348 HB THR 52 HB THR 52 -0.702 0.799 1.470 349 HG1 THR 52 HG1 THR 52 1.361 0.112 0.642 350 1HG2 THR 52 HG2 THR 52 0.828 3.049 2.739 351 2HG2 THR 52 HG2 THR 52 0.109 3.268 1.143 352 3HG2 THR 52 HG2 THR 52 -0.914 2.872 2.524 353 H ALA 53 H ALA 53 1.543 1.609 5.139 354 HA ALA 53 HA ALA 53 3.720 3.100 4.674 355 1HB ALA 53 HB2 ALA 53 2.705 2.140 6.922 356 2HB ALA 53 HB3 ALA 53 4.108 1.080 6.828 357 3HB ALA 53 HB1 ALA 53 4.326 2.828 6.875 358 H GLY 54 H GLY 54 4.442 -0.260 5.603 359 1HA GLY 54 HA1 GLY 54 5.886 -1.724 4.296 360 2HA GLY 54 HA2 GLY 54 6.526 -0.282 3.501 361 H SER 55 H SER 55 8.191 0.842 4.441 362 HA SER 55 HA SER 55 9.001 0.514 7.197 363 1HB SER 55 HB1 SER 55 10.922 -0.661 5.185 364 2HB SER 55 HB2 SER 55 10.966 -0.790 6.942 365 HG SER 55 HG SER 55 9.680 -2.441 6.808 366 H VAL 56 H VAL 56 11.395 1.540 7.347 367 HA VAL 56 HA VAL 56 12.405 3.688 7.131 368 HB VAL 56 HB VAL 56 12.417 2.600 4.307 369 1HG1 VAL 56 HG1 VAL 56 13.764 4.962 5.589 370 2HG1 VAL 56 HG1 VAL 56 14.546 4.108 4.259 371 3HG1 VAL 56 HG1 VAL 56 12.967 4.857 4.019 372 1HG2 VAL 56 HG2 VAL 56 13.596 1.569 6.566 373 2HG2 VAL 56 HG2 VAL 56 14.203 1.334 4.926 374 3HG2 VAL 56 HG2 VAL 56 14.872 2.614 5.939 375 H ASP 57 H ASP 57 10.549 4.967 7.661 376 HA ASP 57 HA ASP 57 9.864 6.877 5.665 377 1HB ASP 57 HB1 ASP 57 7.540 6.239 5.247 378 2HB ASP 57 HB2 ASP 57 8.628 4.969 4.716 379 H GLN 58 H GLN 58 9.681 8.616 6.978 380 HA GLN 58 HA GLN 58 7.601 9.087 8.763 381 1HB GLN 58 HB1 GLN 58 8.791 8.844 10.981 382 2HB GLN 58 HB2 GLN 58 8.403 7.311 10.201 383 1HG GLN 58 HG1 GLN 58 10.926 8.101 9.187 384 2HG GLN 58 HG2 GLN 58 10.989 8.357 10.932 385 1HE2 GLN 58 HE2 GLN 58 11.704 4.917 11.262 386 2HE2 GLN 58 HE2 GLN 58 12.217 6.511 11.538 387 H SER 59 H SER 59 9.240 10.496 6.878 388 HA SER 59 HA SER 59 10.138 12.721 8.638 389 1HB SER 59 HB1 SER 59 12.212 12.989 7.449 390 2HB SER 59 HB2 SER 59 12.110 11.298 7.932 391 HG SER 59 HG SER 59 11.020 11.129 5.726 392 H ASP 60 H ASP 60 7.803 12.182 6.781 393 HA ASP 60 HA ASP 60 6.678 13.273 5.009 394 1HB ASP 60 HB1 ASP 60 8.043 15.808 5.808 395 2HB ASP 60 HB2 ASP 60 6.334 15.505 5.500 396 H GLN 61 H GLN 61 8.902 12.070 3.930 397 HA GLN 61 HA GLN 61 9.982 14.187 2.106 398 1HB GLN 61 HB1 GLN 61 11.302 11.989 3.547 399 2HB GLN 61 HB2 GLN 61 11.691 12.037 1.826 400 1HG GLN 61 HG1 GLN 61 13.297 13.444 2.931 401 2HG GLN 61 HG2 GLN 61 12.160 14.516 2.113 402 1HE2 GLN 61 HE2 GLN 61 12.257 14.413 6.202 403 2HE2 GLN 61 HE2 GLN 61 13.091 13.240 5.303 404 H SER 62 H SER 62 10.355 10.725 1.659 405 HA SER 62 HA SER 62 9.628 10.575 -1.004 406 1HB SER 62 HB1 SER 62 10.100 8.717 1.028 407 2HB SER 62 HB2 SER 62 8.480 8.325 0.456 408 HG SER 62 HG SER 62 10.824 8.638 -1.122 409 H PHE 63 H PHE 63 7.514 9.593 -1.927 410 HA PHE 63 HA PHE 63 5.181 10.784 -0.483 411 1HB PHE 63 HB1 PHE 63 5.500 10.709 -3.489 412 2HB PHE 63 HB2 PHE 63 4.292 11.593 -2.554 413 HD1 PHE 63 HD1 PHE 63 4.881 13.628 -1.327 414 HD2 PHE 63 HD2 PHE 63 7.816 11.483 -3.615 415 HE1 PHE 63 HE1 PHE 63 6.414 15.573 -1.183 416 HE2 PHE 63 HE2 PHE 63 9.350 13.428 -3.472 417 HZ PHE 63 HZ PHE 63 8.649 15.472 -2.256 418 H LEU 64 H LEU 64 5.020 8.432 0.287 419 HA LEU 64 HA LEU 64 2.857 7.136 -0.905 420 1HB LEU 64 HB1 LEU 64 5.078 6.789 -2.553 421 2HB LEU 64 HB2 LEU 64 4.960 5.275 -1.661 422 HG LEU 64 HG LEU 64 3.569 5.040 -3.609 423 1HD1 LEU 64 HD1 LEU 64 2.586 4.904 -0.969 424 2HD1 LEU 64 HD1 LEU 64 1.298 5.648 -1.915 425 3HD1 LEU 64 HD1 LEU 64 1.941 4.074 -2.382 426 1HD2 LEU 64 HD2 LEU 64 2.394 7.699 -2.738 427 2HD2 LEU 64 HD2 LEU 64 3.301 7.376 -4.214 428 3HD2 LEU 64 HD2 LEU 64 1.696 6.681 -3.997 429 H ASP 65 H ASP 65 2.085 5.933 0.725 430 HA ASP 65 HA ASP 65 2.011 4.512 2.601 431 1HB ASP 65 HB1 ASP 65 4.899 3.854 2.033 432 2HB ASP 65 HB2 ASP 65 3.680 2.839 2.795 433 H ASP 66 H ASP 66 2.637 4.579 4.856 434 HA ASP 66 HA ASP 66 3.943 5.273 6.700 435 1HB ASP 66 HB1 ASP 66 5.822 5.728 5.053 436 2HB ASP 66 HB2 ASP 66 5.206 7.378 4.957 437 H ASP 67 H ASP 67 1.603 5.951 7.067 438 HA ASP 67 HA ASP 67 0.761 8.651 6.638 439 1HB ASP 67 HB1 ASP 67 -0.835 6.957 7.405 440 2HB ASP 67 HB2 ASP 67 0.088 6.730 8.888 441 H GLN 68 H GLN 68 3.125 7.208 8.638 442 HA GLN 68 HA GLN 68 4.284 9.649 9.456 443 1HB GLN 68 HB1 GLN 68 3.546 10.012 11.643 444 2HB GLN 68 HB2 GLN 68 2.058 9.516 10.842 445 1HG GLN 68 HG1 GLN 68 3.883 7.695 12.433 446 2HG GLN 68 HG2 GLN 68 2.346 8.342 12.996 447 1HE2 GLN 68 HE2 GLN 68 0.448 6.289 10.644 448 2HE2 GLN 68 HE2 GLN 68 0.481 7.886 11.218 449 H ILE 69 H ILE 69 4.026 6.173 9.631 450 HA ILE 69 HA ILE 69 6.705 5.582 9.669 451 HB ILE 69 HB ILE 69 7.112 6.819 11.707 452 1HG1 ILE 69 HG1 ILE 69 7.078 4.247 13.057 453 2HG1 ILE 69 HG1 ILE 69 7.644 4.087 11.393 454 1HG2 ILE 69 HG2 ILE 69 4.493 5.913 12.367 455 2HG2 ILE 69 HG2 ILE 69 5.590 5.306 13.607 456 3HG2 ILE 69 HG2 ILE 69 5.508 7.036 13.271 457 1HD1 ILE 69 HD1 ILE 69 8.964 6.345 12.166 458 2HD1 ILE 69 HD1 ILE 69 8.906 5.457 13.689 459 3HD1 ILE 69 HD1 ILE 69 9.649 4.723 12.268 460 H GLU 70 H GLU 70 5.889 3.729 8.622 461 HA GLU 70 HA GLU 70 5.206 1.489 8.517 462 1HB GLU 70 HB1 GLU 70 6.716 1.475 10.624 463 2HB GLU 70 HB2 GLU 70 5.201 1.437 11.529 464 1HG GLU 70 HG1 GLU 70 4.849 -0.735 11.029 465 2HG GLU 70 HG2 GLU 70 5.195 -0.467 9.319 466 H ALA 71 H ALA 71 3.169 3.396 8.397 467 HA ALA 71 HA ALA 71 0.899 1.792 9.110 468 1HB ALA 71 HB1 ALA 71 1.750 3.944 10.923 469 2HB ALA 71 HB2 ALA 71 0.075 4.096 10.390 470 3HB ALA 71 HB3 ALA 71 0.610 2.629 11.208 471 H GLY 72 H GLY 72 0.876 2.141 6.733 472 1HA GLY 72 HA1 GLY 72 0.784 4.550 5.375 473 2HA GLY 72 HA2 GLY 72 -0.239 3.193 4.925 474 H TYR 73 H TYR 73 -1.629 3.189 7.479 475 HA TYR 73 HA TYR 73 -3.848 3.928 7.948 476 1HB TYR 73 HB1 TYR 73 -2.091 4.916 9.533 477 2HB TYR 73 HB2 TYR 73 -2.331 6.431 8.670 478 HD1 TYR 73 HD2 TYR 73 -4.966 6.952 8.214 479 HD2 TYR 73 HD1 TYR 73 -3.381 4.602 11.442 480 HE1 TYR 73 HE2 TYR 73 -7.026 7.370 9.529 481 HE2 TYR 73 HE1 TYR 73 -5.442 5.019 12.757 482 HH TYR 73 HH TYR 73 -7.860 7.312 11.707 483 H VAL 74 H VAL 74 -2.685 7.198 7.106 484 HA VAL 74 HA VAL 74 -4.593 7.187 4.820 485 HB VAL 74 HB VAL 74 -5.872 8.107 6.650 486 1HG1 VAL 74 HG1 VAL 74 -3.926 8.638 8.104 487 2HG1 VAL 74 HG1 VAL 74 -3.543 10.007 7.061 488 3HG1 VAL 74 HG1 VAL 74 -5.047 9.994 7.982 489 1HG2 VAL 74 HG2 VAL 74 -4.734 10.216 4.794 490 2HG2 VAL 74 HG2 VAL 74 -6.211 9.280 4.568 491 3HG2 VAL 74 HG2 VAL 74 -6.125 10.499 5.841 492 H LEU 75 H LEU 75 -2.018 9.009 6.515 493 HA LEU 75 HA LEU 75 -1.458 10.568 4.081 494 1HB LEU 75 HB1 LEU 75 -1.171 11.217 6.661 495 2HB LEU 75 HB2 LEU 75 0.436 10.543 6.389 496 HG LEU 75 HG LEU 75 0.611 12.032 4.349 497 1HD1 LEU 75 HD1 LEU 75 -1.846 12.400 4.114 498 2HD1 LEU 75 HD1 LEU 75 -1.818 13.351 5.600 499 3HD1 LEU 75 HD1 LEU 75 -0.941 13.911 4.177 500 1HD2 LEU 75 HD2 LEU 75 0.290 13.189 7.127 501 2HD2 LEU 75 HD2 LEU 75 1.784 12.725 6.311 502 3HD2 LEU 75 HD2 LEU 75 0.890 14.148 5.772 503 H THR 76 H THR 76 -1.153 8.197 3.129 504 HA THR 76 HA THR 76 1.281 6.786 3.638 505 HB THR 76 HB THR 76 0.695 5.453 1.829 506 HG1 THR 76 HG1 THR 76 -0.025 6.243 -0.055 507 1HG2 THR 76 HG2 THR 76 -1.279 5.886 3.434 508 2HG2 THR 76 HG2 THR 76 -1.952 6.856 2.123 509 3HG2 THR 76 HG2 THR 76 -1.639 5.139 1.878 510 H CYS 77 H CYS 77 0.524 9.493 1.528 511 HA CYS 77 HA CYS 77 2.942 9.413 -0.007 512 1HB CYS 77 HB1 CYS 77 2.375 12.015 -0.204 513 2HB CYS 77 HB2 CYS 77 1.477 10.785 -1.083 514 H VAL 78 H VAL 78 3.188 9.528 3.144 515 HA VAL 78 HA VAL 78 5.319 11.615 3.115 516 HB VAL 78 HB VAL 78 3.371 10.833 5.295 517 1HG1 VAL 78 HG1 VAL 78 6.152 11.531 5.587 518 2HG1 VAL 78 HG1 VAL 78 5.150 12.830 6.234 519 3HG1 VAL 78 HG1 VAL 78 4.965 11.186 6.845 520 1HG2 VAL 78 HG2 VAL 78 4.071 13.321 3.754 521 2HG2 VAL 78 HG2 VAL 78 2.484 12.619 4.062 522 3HG2 VAL 78 HG2 VAL 78 3.344 13.455 5.355 523 H ALA 79 H ALA 79 6.389 9.444 2.251 524 HA ALA 79 HA ALA 79 7.303 7.865 4.612 525 1HB ALA 79 HB2 ALA 79 6.191 7.032 2.129 526 2HB ALA 79 HB3 ALA 79 7.860 6.473 2.199 527 3HB ALA 79 HB1 ALA 79 6.726 6.025 3.472 528 H TYR 80 H TYR 80 9.499 6.647 3.912 529 HA TYR 80 HA TYR 80 11.319 8.682 2.775 530 1HB TYR 80 HB1 TYR 80 11.306 7.855 5.361 531 2HB TYR 80 HB2 TYR 80 12.369 6.641 4.675 532 HD1 TYR 80 HD2 TYR 80 12.025 10.161 3.486 533 HD2 TYR 80 HD1 TYR 80 14.443 7.359 5.674 534 HE1 TYR 80 HE2 TYR 80 13.879 11.799 3.543 535 HE2 TYR 80 HE1 TYR 80 16.291 9.008 5.736 536 HH TYR 80 HH TYR 80 16.823 11.234 3.941 537 HA PRO 81 HA PRO 81 13.078 5.530 0.120 538 1HB PRO 81 HB1 PRO 81 14.547 3.710 1.910 539 2HB PRO 81 HB2 PRO 81 15.128 4.642 0.529 540 1HG PRO 81 HG1 PRO 81 15.604 5.258 3.238 541 2HG PRO 81 HG2 PRO 81 15.871 6.339 1.864 542 1HD PRO 81 HD2 PRO 81 13.838 6.500 3.915 543 2HD PRO 81 HD1 PRO 81 14.193 7.678 2.645 544 H THR 82 H THR 82 13.162 2.953 2.523 545 HA THR 82 HA THR 82 11.035 1.865 3.317 546 HB THR 82 HB THR 82 9.614 2.975 1.569 547 HG1 THR 82 HG1 THR 82 9.107 0.979 2.792 548 1HG2 THR 82 HG2 THR 82 11.417 1.971 -0.229 549 2HG2 THR 82 HG2 THR 82 10.121 0.779 -0.348 550 3HG2 THR 82 HG2 THR 82 9.785 2.484 -0.655 551 H SER 83 H SER 83 12.689 0.321 3.803 552 HA SER 83 HA SER 83 14.025 -1.300 1.940 553 1HB SER 83 HB1 SER 83 14.234 -1.137 4.553 554 2HB SER 83 HB2 SER 83 13.076 -2.461 4.539 555 HG SER 83 HG SER 83 15.579 -2.368 3.195 556 H ASP 84 H ASP 84 10.687 -1.287 2.824 557 HA ASP 84 HA ASP 84 10.027 -3.254 0.807 558 1HB ASP 84 HB1 ASP 84 8.892 -4.760 2.664 559 2HB ASP 84 HB2 ASP 84 10.584 -5.010 2.233 560 H CYS 85 H CYS 85 7.545 -3.734 0.925 561 HA CYS 85 HA CYS 85 6.202 -1.552 2.358 562 1HB CYS 85 HB1 CYS 85 6.539 -1.412 -0.317 563 2HB CYS 85 HB2 CYS 85 4.979 -2.234 -0.224 564 HG CYS 85 HG CYS 85 4.857 0.500 -0.081 565 H THR 86 H THR 86 3.650 -2.018 2.334 566 HA THR 86 HA THR 86 2.879 -4.812 2.282 567 HB THR 86 HB THR 86 3.026 -3.488 5.006 568 HG1 THR 86 HG1 THR 86 4.870 -5.097 5.174 569 1HG2 THR 86 HG2 THR 86 2.648 -6.323 3.991 570 2HG2 THR 86 HG2 THR 86 2.955 -5.943 5.686 571 3HG2 THR 86 HG2 THR 86 1.500 -5.336 4.897 572 H ILE 87 H ILE 87 0.707 -4.447 1.610 573 HA ILE 87 HA ILE 87 -0.660 -2.372 3.230 574 HB ILE 87 HB ILE 87 -0.044 -1.398 0.977 575 1HG1 ILE 87 HG1 ILE 87 -2.079 -0.212 0.776 576 2HG1 ILE 87 HG1 ILE 87 -3.042 -1.609 1.239 577 1HG2 ILE 87 HG2 ILE 87 -1.074 -3.839 0.082 578 2HG2 ILE 87 HG2 ILE 87 -2.306 -2.659 -0.347 579 3HG2 ILE 87 HG2 ILE 87 -0.658 -2.458 -0.923 580 1HD1 ILE 87 HD1 ILE 87 -1.148 -0.800 3.297 581 2HD1 ILE 87 HD1 ILE 87 -2.308 0.458 2.918 582 3HD1 ILE 87 HD1 ILE 87 -2.861 -1.133 3.436 583 H GLU 88 H GLU 88 -2.503 -2.904 3.989 584 HA GLU 88 HA GLU 88 -3.607 -5.507 3.244 585 1HB GLU 88 HB1 GLU 88 -3.746 -3.731 5.565 586 2HB GLU 88 HB2 GLU 88 -5.323 -4.376 5.106 587 1HG GLU 88 HG1 GLU 88 -2.949 -6.210 5.239 588 2HG GLU 88 HG2 GLU 88 -3.801 -5.768 6.720 589 H THR 89 H THR 89 -3.821 -3.907 1.034 590 HA THR 89 HA THR 89 -6.472 -2.584 1.125 591 HB THR 89 HB THR 89 -4.781 -3.376 -1.281 592 HG1 THR 89 HG1 THR 89 -5.053 -0.757 -0.352 593 1HG2 THR 89 HG2 THR 89 -7.322 -1.850 -0.873 594 2HG2 THR 89 HG2 THR 89 -6.235 -1.351 -2.168 595 3HG2 THR 89 HG2 THR 89 -6.893 -2.986 -2.150 596 H HIS 90 H HIS 90 -5.081 -5.588 1.029 597 HA HIS 90 HA HIS 90 -6.738 -7.198 -0.586 598 1HB HIS 90 HB1 HIS 90 -4.583 -7.928 0.269 599 2HB HIS 90 HB2 HIS 90 -5.094 -7.666 1.927 600 HD1 HIS 90 HD1 HIS 90 -6.837 -9.533 -0.923 601 HD2 HIS 90 HD2 HIS 90 -5.483 -10.201 2.963 602 HE1 HIS 90 HE1 HIS 90 -7.536 -11.890 -0.316 603 H LYS 91 H LYS 91 -8.539 -8.521 0.059 604 HA LYS 91 HA LYS 91 -10.358 -9.202 1.415 605 1HB LYS 91 HB1 LYS 91 -8.605 -8.410 3.331 606 2HB LYS 91 HB2 LYS 91 -9.876 -7.206 3.550 607 1HG LYS 91 HG1 LYS 91 -11.499 -8.820 4.059 608 2HG LYS 91 HG2 LYS 91 -10.588 -10.117 3.286 609 1HD LYS 91 HD1 LYS 91 -10.475 -10.317 5.741 610 2HD LYS 91 HD2 LYS 91 -8.881 -9.981 5.066 611 1HE LYS 91 HE1 LYS 91 -8.749 -7.956 6.082 612 2HE LYS 91 HE2 LYS 91 -10.428 -7.562 5.710 613 1HZ LYS 91 HZ3 LYS 91 -10.877 -9.392 7.497 614 2HZ LYS 91 HZ1 LYS 91 -9.316 -8.984 8.021 615 3HZ LYS 91 HZ2 LYS 91 -10.529 -7.796 7.962 616 H GLU 92 H GLU 92 -9.586 -5.764 1.042 617 HA GLU 92 HA GLU 92 -10.971 -3.968 0.448 618 1HB GLU 92 HB1 GLU 92 -12.806 -6.261 -0.312 619 2HB GLU 92 HB2 GLU 92 -13.151 -4.567 -0.662 620 1HG GLU 92 HG1 GLU 92 -10.517 -5.749 -1.492 621 2HG GLU 92 HG2 GLU 92 -11.953 -6.033 -2.476 622 H GLU 93 H GLU 93 -11.273 -5.668 3.111 623 HA GLU 93 HA GLU 93 -12.572 -5.494 5.062 624 1HB GLU 93 HB1 GLU 93 -13.033 -2.820 3.726 625 2HB GLU 93 HB2 GLU 93 -13.726 -3.211 5.300 626 1HG GLU 93 HG1 GLU 93 -10.974 -3.978 5.340 627 2HG GLU 93 HG2 GLU 93 -11.072 -2.330 4.717 628 H ASP 94 H ASP 94 -13.764 -6.620 2.550 629 HA ASP 94 HA ASP 94 -16.559 -6.503 3.436 630 1HB ASP 94 HB1 ASP 94 -15.539 -5.376 0.963 631 2HB ASP 94 HB2 ASP 94 -16.740 -6.628 0.651 632 H LEU 95 H LEU 95 -14.273 -7.988 1.159 633 HA LEU 95 HA LEU 95 -15.036 -10.656 2.071 634 1HB LEU 95 HB1 LEU 95 -16.839 -10.065 0.421 635 2HB LEU 95 HB2 LEU 95 -15.588 -9.906 -0.812 636 HG LEU 95 HG LEU 95 -15.156 -12.387 0.514 637 1HD1 LEU 95 HD1 LEU 95 -18.031 -11.784 -0.177 638 2HD1 LEU 95 HD1 LEU 95 -17.402 -13.431 -0.235 639 3HD1 LEU 95 HD1 LEU 95 -17.389 -12.534 1.284 640 1HD2 LEU 95 HD2 LEU 95 -15.669 -11.306 -2.170 641 2HD2 LEU 95 HD2 LEU 95 -14.554 -12.577 -1.667 642 3HD2 LEU 95 HD2 LEU 95 -16.250 -12.959 -1.962 643 H TYR 96 H TYR 96 -13.712 -9.329 -0.962 644 HA TYR 96 HA TYR 96 -11.073 -10.378 -0.235 645 1HB TYR 96 HB1 TYR 96 -12.033 -12.232 -1.446 646 2HB TYR 96 HB2 TYR 96 -12.622 -11.152 -2.710 647 HD1 TYR 96 HD2 TYR 96 -9.369 -11.765 -0.942 648 HD2 TYR 96 HD1 TYR 96 -11.413 -11.221 -4.677 649 HE1 TYR 96 HE2 TYR 96 -7.226 -12.024 -2.151 650 HE2 TYR 96 HE1 TYR 96 -9.273 -11.481 -5.890 651 HH TYR 96 HH TYR 96 -7.061 -12.506 -5.517 No H/Q in entry = 651 Start of MODEL 2 Raw file had 659 H/Q atoms Start of MODEL 2 1 1H ALA 1 H1 ALA 1 11.866 1.337 -8.421 2 2H ALA 1 H2 ALA 1 10.742 1.027 -9.658 3 3H ALA 1 H3 ALA 1 10.203 1.439 -8.101 4 HA ALA 1 HA ALA 1 10.114 -0.691 -7.565 5 1HB ALA 1 HB3 ALA 1 10.359 -0.734 -10.326 6 2HB ALA 1 HB1 ALA 1 11.635 -1.832 -9.798 7 3HB ALA 1 HB2 ALA 1 9.964 -2.124 -9.316 8 H SER 2 H SER 2 11.527 -0.613 -5.788 9 HA SER 2 HA SER 2 14.418 -1.022 -6.283 10 1HB SER 2 HB1 SER 2 12.944 0.358 -4.315 11 2HB SER 2 HB2 SER 2 13.686 -1.010 -3.493 12 HG SER 2 HG SER 2 15.674 -0.349 -4.556 13 H TYR 3 H TYR 3 12.000 -2.430 -4.064 14 HA TYR 3 HA TYR 3 13.530 -4.985 -4.260 15 1HB TYR 3 HB1 TYR 3 12.022 -3.682 -2.117 16 2HB TYR 3 HB2 TYR 3 11.634 -5.393 -2.291 17 HD1 TYR 3 HD2 TYR 3 14.558 -3.053 -2.186 18 HD2 TYR 3 HD1 TYR 3 13.054 -6.981 -1.315 19 HE1 TYR 3 HE2 TYR 3 16.699 -3.625 -1.074 20 HE2 TYR 3 HE1 TYR 3 15.196 -7.553 -0.202 21 HH TYR 3 HH TYR 3 17.818 -5.153 0.082 22 H THR 4 H THR 4 10.134 -5.058 -3.312 23 HA THR 4 HA THR 4 8.868 -5.414 -5.766 24 HB THR 4 HB THR 4 10.429 -7.115 -6.371 25 HG1 THR 4 HG1 THR 4 8.438 -8.786 -5.438 26 1HG2 THR 4 HG2 THR 4 11.278 -7.553 -4.090 27 2HG2 THR 4 HG2 THR 4 9.787 -8.418 -3.717 28 3HG2 THR 4 HG2 THR 4 10.893 -9.050 -4.937 29 H VAL 5 H VAL 5 8.330 -4.886 -2.861 30 HA VAL 5 HA VAL 5 6.553 -7.076 -2.130 31 HB VAL 5 HB VAL 5 6.888 -4.500 -0.605 32 1HG1 VAL 5 HG1 VAL 5 5.071 -6.219 -0.048 33 2HG1 VAL 5 HG1 VAL 5 6.383 -7.316 0.382 34 3HG1 VAL 5 HG1 VAL 5 6.171 -5.805 1.265 35 1HG2 VAL 5 HG2 VAL 5 8.986 -6.173 -1.300 36 2HG2 VAL 5 HG2 VAL 5 8.949 -5.126 0.115 37 3HG2 VAL 5 HG2 VAL 5 8.476 -6.816 0.260 38 H LYS 6 H LYS 6 5.015 -4.526 -0.811 39 HA LYS 6 HA LYS 6 3.191 -3.163 -1.432 40 1HB LYS 6 HB1 LYS 6 4.377 -3.335 -3.796 41 2HB LYS 6 HB2 LYS 6 3.020 -4.380 -4.158 42 1HG LYS 6 HG1 LYS 6 2.742 -1.614 -2.972 43 2HG LYS 6 HG2 LYS 6 2.637 -1.959 -4.694 44 1HD LYS 6 HD1 LYS 6 0.512 -2.679 -4.506 45 2HD LYS 6 HD2 LYS 6 0.930 -3.743 -3.164 46 1HE LYS 6 HE1 LYS 6 0.042 -2.310 -1.687 47 2HE LYS 6 HE2 LYS 6 1.045 -0.997 -2.299 48 1HZ LYS 6 HZ3 LYS 6 -0.682 -1.035 -4.230 49 2HZ LYS 6 HZ1 LYS 6 -1.681 -1.769 -3.072 50 3HZ LYS 6 HZ2 LYS 6 -1.038 -0.223 -2.780 51 H LEU 7 H LEU 7 2.106 -5.625 -3.685 52 HA LEU 7 HA LEU 7 0.995 -7.670 -3.131 53 1HB LEU 7 HB1 LEU 7 1.578 -7.502 -0.732 54 2HB LEU 7 HB2 LEU 7 0.219 -6.400 -0.518 55 HG LEU 7 HG LEU 7 -1.372 -8.054 -0.951 56 1HD1 LEU 7 HD1 LEU 7 0.886 -9.469 -2.359 57 2HD1 LEU 7 HD1 LEU 7 -0.537 -10.371 -1.832 58 3HD1 LEU 7 HD1 LEU 7 -0.709 -9.043 -2.979 59 1HD2 LEU 7 HD2 LEU 7 0.357 -8.433 1.070 60 2HD2 LEU 7 HD2 LEU 7 -0.986 -9.534 0.766 61 3HD2 LEU 7 HD2 LEU 7 0.632 -9.938 0.193 62 H ILE 8 H ILE 8 -0.714 -4.713 -1.995 63 HA ILE 8 HA ILE 8 -2.815 -3.901 -2.713 64 HB ILE 8 HB ILE 8 -2.739 -6.006 -4.888 65 1HG1 ILE 8 HG1 ILE 8 -1.418 -3.286 -4.772 66 2HG1 ILE 8 HG1 ILE 8 -0.650 -4.843 -5.080 67 1HG2 ILE 8 HG2 ILE 8 -4.041 -3.271 -4.662 68 2HG2 ILE 8 HG2 ILE 8 -4.129 -4.319 -6.074 69 3HG2 ILE 8 HG2 ILE 8 -4.876 -4.818 -4.557 70 1HD1 ILE 8 HD1 ILE 8 -2.775 -4.492 -6.970 71 2HD1 ILE 8 HD1 ILE 8 -1.768 -3.043 -6.984 72 3HD1 ILE 8 HD1 ILE 8 -1.044 -4.624 -7.282 73 H THR 9 H THR 9 -4.349 -6.513 -4.166 74 HA THR 9 HA THR 9 -4.976 -7.859 -1.568 75 HB THR 9 HB THR 9 -7.426 -7.502 -2.906 76 HG1 THR 9 HG1 THR 9 -6.379 -5.831 -4.077 77 1HG2 THR 9 HG2 THR 9 -6.936 -7.552 -0.455 78 2HG2 THR 9 HG2 THR 9 -6.333 -5.904 -0.598 79 3HG2 THR 9 HG2 THR 9 -8.026 -6.252 -0.937 80 HA PRO 10 HA PRO 10 -5.749 -11.495 -3.984 81 1HB PRO 10 HB1 PRO 10 -8.680 -11.319 -4.021 82 2HB PRO 10 HB2 PRO 10 -7.656 -12.555 -3.279 83 1HG PRO 10 HG1 PRO 10 -9.068 -10.485 -1.926 84 2HG PRO 10 HG2 PRO 10 -7.899 -11.614 -1.222 85 1HD PRO 10 HD2 PRO 10 -7.560 -8.809 -1.661 86 2HD PRO 10 HD1 PRO 10 -6.370 -9.949 -1.016 87 H ASP 11 H ASP 11 -7.408 -8.510 -4.462 88 HA ASP 11 HA ASP 11 -7.496 -8.842 -7.401 89 1HB ASP 11 HB1 ASP 11 -9.533 -7.951 -6.056 90 2HB ASP 11 HB2 ASP 11 -8.560 -6.504 -5.794 91 H GLY 12 H GLY 12 -5.067 -8.791 -7.038 92 1HA GLY 12 HA1 GLY 12 -3.673 -6.773 -8.004 93 2HA GLY 12 HA2 GLY 12 -4.035 -6.136 -6.409 94 H GLU 13 H GLU 13 -1.712 -7.634 -8.092 95 HA GLU 13 HA GLU 13 -0.514 -8.833 -5.631 96 1HB GLU 13 HB1 GLU 13 -1.146 -10.172 -8.088 97 2HB GLU 13 HB2 GLU 13 0.609 -10.042 -7.975 98 1HG GLU 13 HG1 GLU 13 -0.190 -10.736 -5.391 99 2HG GLU 13 HG2 GLU 13 -1.220 -11.714 -6.436 100 H SER 14 H SER 14 0.231 -6.523 -5.588 101 HA SER 14 HA SER 14 2.039 -5.616 -7.683 102 1HB SER 14 HB1 SER 14 0.773 -3.948 -6.535 103 2HB SER 14 HB2 SER 14 1.296 -4.539 -4.959 104 HG SER 14 HG SER 14 2.719 -3.109 -6.923 105 H SER 15 H SER 15 4.251 -5.506 -7.641 106 HA SER 15 HA SER 15 5.664 -6.674 -5.296 107 1HB SER 15 HB1 SER 15 7.210 -7.450 -7.397 108 2HB SER 15 HB2 SER 15 5.979 -8.469 -6.657 109 HG SER 15 HG SER 15 5.359 -6.630 -8.707 110 H ILE 16 H ILE 16 6.539 -4.688 -4.599 111 HA ILE 16 HA ILE 16 8.585 -3.512 -6.293 112 HB ILE 16 HB ILE 16 7.295 -1.280 -5.204 113 1HG1 ILE 16 HG1 ILE 16 5.399 -3.096 -5.198 114 2HG1 ILE 16 HG1 ILE 16 5.063 -1.472 -5.734 115 1HG2 ILE 16 HG2 ILE 16 8.111 -2.366 -7.800 116 2HG2 ILE 16 HG2 ILE 16 6.718 -1.288 -7.905 117 3HG2 ILE 16 HG2 ILE 16 8.223 -0.717 -7.184 118 1HD1 ILE 16 HD1 ILE 16 6.040 -3.237 -7.862 119 2HD1 ILE 16 HD1 ILE 16 4.504 -3.743 -7.164 120 3HD1 ILE 16 HD1 ILE 16 4.665 -2.136 -7.867 121 H GLU 17 H GLU 17 6.859 -2.794 -3.250 122 HA GLU 17 HA GLU 17 7.737 -2.768 -1.049 123 1HB GLU 17 HB1 GLU 17 9.514 -4.393 -1.776 124 2HB GLU 17 HB2 GLU 17 10.485 -3.007 -2.254 125 1HG GLU 17 HG1 GLU 17 10.586 -2.197 -0.008 126 2HG GLU 17 HG2 GLU 17 9.350 -3.335 0.523 127 H CYS 18 H CYS 18 9.439 -0.962 -3.589 128 HA CYS 18 HA CYS 18 10.190 1.271 -3.572 129 1HB CYS 18 HB1 CYS 18 7.786 1.700 -3.224 130 2HB CYS 18 HB2 CYS 18 7.988 1.463 -1.490 131 HG CYS 18 HG CYS 18 8.490 3.888 -1.428 132 H SER 19 H SER 19 11.119 -0.846 -1.508 133 HA SER 19 HA SER 19 11.798 0.526 0.917 134 1HB SER 19 HB1 SER 19 12.028 -1.766 1.161 135 2HB SER 19 HB2 SER 19 12.683 -1.977 -0.460 136 HG SER 19 HG SER 19 13.972 -1.637 1.875 137 H ASP 20 H ASP 20 14.328 0.684 1.435 138 HA ASP 20 HA ASP 20 16.148 2.135 1.089 139 1HB ASP 20 HB1 ASP 20 16.403 -0.045 -0.467 140 2HB ASP 20 HB2 ASP 20 16.306 1.175 -1.737 141 H ASP 21 H ASP 21 13.398 3.096 0.293 142 HA ASP 21 HA ASP 21 12.522 5.043 -0.699 143 1HB ASP 21 HB1 ASP 21 15.206 5.909 -1.701 144 2HB ASP 21 HB2 ASP 21 13.989 6.844 -0.840 145 H THR 22 H THR 22 11.453 4.675 -2.668 146 HA THR 22 HA THR 22 13.008 4.623 -5.094 147 HB THR 22 HB THR 22 11.729 2.059 -4.159 148 HG1 THR 22 HG1 THR 22 13.725 1.890 -3.522 149 1HG2 THR 22 HG2 THR 22 12.560 3.008 -6.880 150 2HG2 THR 22 HG2 THR 22 12.734 1.304 -6.461 151 3HG2 THR 22 HG2 THR 22 11.143 2.067 -6.416 152 H TYR 23 H TYR 23 9.837 3.001 -4.463 153 HA TYR 23 HA TYR 23 8.608 5.242 -5.934 154 1HB TYR 23 HB1 TYR 23 8.918 2.450 -6.865 155 2HB TYR 23 HB2 TYR 23 7.356 3.214 -7.150 156 HD1 TYR 23 HD1 TYR 23 10.979 3.421 -7.831 157 HD2 TYR 23 HD2 TYR 23 7.109 5.079 -8.676 158 HE1 TYR 23 HE1 TYR 23 11.938 4.690 -9.733 159 HE2 TYR 23 HE2 TYR 23 8.067 6.349 -10.577 160 HH TYR 23 HH TYR 23 10.106 7.126 -11.424 161 H ILE 24 H ILE 24 7.529 5.766 -3.987 162 HA ILE 24 HA ILE 24 6.100 4.296 -2.164 163 HB ILE 24 HB ILE 24 4.362 6.280 -2.384 164 1HG1 ILE 24 HG1 ILE 24 6.555 7.835 -3.552 165 2HG1 ILE 24 HG1 ILE 24 5.858 6.681 -4.689 166 1HG2 ILE 24 HG2 ILE 24 6.892 5.897 -1.117 167 2HG2 ILE 24 HG2 ILE 24 6.798 7.578 -1.645 168 3HG2 ILE 24 HG2 ILE 24 5.552 6.915 -0.588 169 1HD1 ILE 24 HD1 ILE 24 4.121 8.493 -3.010 170 2HD1 ILE 24 HD1 ILE 24 4.757 9.007 -4.572 171 3HD1 ILE 24 HD1 ILE 24 3.685 7.610 -4.472 172 H LEU 25 H LEU 25 3.438 4.675 -2.192 173 HA LEU 25 HA LEU 25 2.272 2.530 -3.411 174 1HB LEU 25 HB1 LEU 25 1.269 4.623 -2.016 175 2HB LEU 25 HB2 LEU 25 0.643 5.008 -3.619 176 HG LEU 25 HG LEU 25 -0.421 2.832 -3.790 177 1HD1 LEU 25 HD1 LEU 25 1.340 2.262 -1.473 178 2HD1 LEU 25 HD1 LEU 25 -0.271 1.549 -1.401 179 3HD1 LEU 25 HD1 LEU 25 0.792 1.191 -2.762 180 1HD2 LEU 25 HD2 LEU 25 -1.103 4.806 -1.909 181 2HD2 LEU 25 HD2 LEU 25 -2.169 3.560 -2.561 182 3HD2 LEU 25 HD2 LEU 25 -1.297 3.276 -1.055 183 H ASP 26 H ASP 26 3.246 5.510 -4.958 184 HA ASP 26 HA ASP 26 1.905 5.518 -7.372 185 1HB ASP 26 HB1 ASP 26 3.910 6.971 -6.554 186 2HB ASP 26 HB2 ASP 26 4.907 5.753 -7.352 187 H ALA 27 H ALA 27 4.972 3.636 -6.843 188 HA ALA 27 HA ALA 27 4.617 2.189 -9.304 189 1HB ALA 27 HB2 ALA 27 6.234 1.759 -6.810 190 2HB ALA 27 HB3 ALA 27 6.110 0.461 -7.998 191 3HB ALA 27 HB1 ALA 27 6.789 2.020 -8.465 192 H ALA 28 H ALA 28 3.544 1.677 -6.010 193 HA ALA 28 HA ALA 28 2.695 -0.990 -6.233 194 1HB ALA 28 HB1 ALA 28 1.637 1.246 -4.508 195 2HB ALA 28 HB2 ALA 28 1.261 -0.457 -4.272 196 3HB ALA 28 HB3 ALA 28 2.919 0.114 -4.088 197 H GLU 29 H GLU 29 0.062 1.089 -5.446 198 HA GLU 29 HA GLU 29 -1.649 -0.332 -7.298 199 1HB GLU 29 HB1 GLU 29 -2.214 0.532 -4.946 200 2HB GLU 29 HB2 GLU 29 -2.438 2.105 -5.713 201 1HG GLU 29 HG1 GLU 29 -4.435 1.493 -6.567 202 2HG GLU 29 HG2 GLU 29 -3.759 -0.002 -7.215 203 H GLU 30 H GLU 30 0.438 2.069 -8.061 204 HA GLU 30 HA GLU 30 -1.506 3.392 -9.837 205 1HB GLU 30 HB1 GLU 30 0.495 4.527 -8.318 206 2HB GLU 30 HB2 GLU 30 1.240 4.402 -9.914 207 1HG GLU 30 HG1 GLU 30 -1.536 5.350 -9.979 208 2HG GLU 30 HG2 GLU 30 -0.430 6.424 -9.127 209 H ALA 31 H ALA 31 1.599 1.771 -9.732 210 HA ALA 31 HA ALA 31 1.978 1.669 -12.567 211 1HB ALA 31 HB3 ALA 31 3.543 1.170 -10.411 212 2HB ALA 31 HB1 ALA 31 3.130 -0.474 -10.889 213 3HB ALA 31 HB2 ALA 31 3.927 0.604 -12.036 214 H GLY 32 H GLY 32 -0.039 -0.027 -10.370 215 1HA GLY 32 HA1 GLY 32 -0.350 -2.300 -12.276 216 2HA GLY 32 HA2 GLY 32 -0.903 -2.298 -10.605 217 H LEU 33 H LEU 33 -2.437 -0.043 -10.402 218 HA LEU 33 HA LEU 33 -4.372 -0.219 -12.616 219 1HB LEU 33 HB1 LEU 33 -6.089 0.005 -10.639 220 2HB LEU 33 HB2 LEU 33 -5.457 -1.580 -11.078 221 HG LEU 33 HG LEU 33 -3.903 0.067 -9.139 222 1HD1 LEU 33 HD1 LEU 33 -6.672 -0.813 -8.736 223 2HD1 LEU 33 HD1 LEU 33 -5.570 -1.486 -7.536 224 3HD1 LEU 33 HD1 LEU 33 -5.686 0.261 -7.746 225 1HD2 LEU 33 HD2 LEU 33 -3.394 -2.313 -10.137 226 2HD2 LEU 33 HD2 LEU 33 -3.115 -2.022 -8.420 227 3HD2 LEU 33 HD2 LEU 33 -4.572 -2.864 -8.946 228 H ASP 34 H ASP 34 -2.399 1.815 -11.883 229 HA ASP 34 HA ASP 34 -2.230 4.098 -11.287 230 1HB ASP 34 HB1 ASP 34 -2.557 4.196 -13.556 231 2HB ASP 34 HB2 ASP 34 -4.195 3.574 -13.452 232 H LEU 35 H LEU 35 -2.911 4.452 -9.151 233 HA LEU 35 HA LEU 35 -5.636 5.579 -8.891 234 1HB LEU 35 HB1 LEU 35 -4.611 3.179 -7.458 235 2HB LEU 35 HB2 LEU 35 -5.564 4.331 -6.519 236 HG LEU 35 HG LEU 35 -6.405 2.982 -9.103 237 1HD1 LEU 35 HD1 LEU 35 -6.431 1.715 -6.842 238 2HD1 LEU 35 HD1 LEU 35 -7.741 2.812 -6.403 239 3HD1 LEU 35 HD1 LEU 35 -7.920 1.734 -7.787 240 1HD2 LEU 35 HD2 LEU 35 -7.550 5.245 -7.491 241 2HD2 LEU 35 HD2 LEU 35 -7.463 5.059 -9.243 242 3HD2 LEU 35 HD2 LEU 35 -8.647 4.138 -8.315 243 HA PRO 36 HA PRO 36 -3.111 7.131 -5.073 244 1HB PRO 36 HB1 PRO 36 -0.391 6.213 -5.408 245 2HB PRO 36 HB2 PRO 36 -1.487 5.918 -4.050 246 1HG PRO 36 HG1 PRO 36 -0.676 4.055 -6.106 247 2HG PRO 36 HG2 PRO 36 -1.741 3.758 -4.725 248 1HD PRO 36 HD2 PRO 36 -2.500 3.919 -7.471 249 2HD PRO 36 HD1 PRO 36 -3.571 3.777 -6.063 250 H TYR 37 H TYR 37 -3.465 8.900 -6.610 251 HA TYR 37 HA TYR 37 -0.977 10.147 -7.484 252 1HB TYR 37 HB1 TYR 37 -2.109 8.438 -9.317 253 2HB TYR 37 HB2 TYR 37 -2.853 9.976 -9.751 254 HD1 TYR 37 HD2 TYR 37 0.532 9.173 -8.359 255 HD2 TYR 37 HD1 TYR 37 -1.727 10.809 -11.626 256 HE1 TYR 37 HE2 TYR 37 2.637 9.887 -9.457 257 HE2 TYR 37 HE1 TYR 37 0.379 11.524 -12.724 258 HH TYR 37 HH TYR 37 2.605 11.419 -12.670 259 H SER 38 H SER 38 -3.474 10.597 -5.818 260 HA SER 38 HA SER 38 -4.844 12.800 -7.187 261 1HB SER 38 HB1 SER 38 -6.189 11.511 -5.675 262 2HB SER 38 HB2 SER 38 -5.002 11.669 -4.383 263 HG SER 38 HG SER 38 -7.041 13.213 -4.814 264 H CYS 39 H CYS 39 -3.038 12.638 -4.085 265 HA CYS 39 HA CYS 39 -2.267 15.478 -4.555 266 1HB CYS 39 HB1 CYS 39 -1.974 15.702 -2.209 267 2HB CYS 39 HB2 CYS 39 -3.446 14.751 -2.391 268 H ARG 40 H ARG 40 -0.981 12.245 -4.134 269 HA ARG 40 HA ARG 40 1.213 11.431 -4.345 270 1HB ARG 40 HB1 ARG 40 0.848 13.393 -6.330 271 2HB ARG 40 HB2 ARG 40 2.408 13.764 -5.594 272 1HG ARG 40 HG1 ARG 40 2.946 11.271 -5.832 273 2HG ARG 40 HG2 ARG 40 1.528 11.170 -6.876 274 1HD ARG 40 HD1 ARG 40 2.462 12.643 -8.480 275 2HD ARG 40 HD2 ARG 40 3.693 13.217 -7.356 276 HE ARG 40 HE ARG 40 4.225 10.506 -7.599 277 1HH1 ARG 40 HH2 ARG 40 3.807 13.179 -9.747 278 2HH1 ARG 40 HH2 ARG 40 4.881 12.546 -10.949 279 1HH2 ARG 40 HH1 ARG 40 5.623 9.670 -9.162 280 2HH2 ARG 40 HH1 ARG 40 5.905 10.562 -10.619 281 H ALA 41 H ALA 41 1.524 11.658 -2.017 282 HA ALA 41 HA ALA 41 2.898 12.315 -0.220 283 1HB ALA 41 HB3 ALA 41 4.571 12.683 -2.177 284 2HB ALA 41 HB1 ALA 41 4.158 14.391 -2.009 285 3HB ALA 41 HB2 ALA 41 4.879 13.519 -0.655 286 H GLY 42 H GLY 42 0.475 13.261 0.008 287 1HA GLY 42 HA1 GLY 42 0.859 16.108 0.792 288 2HA GLY 42 HA2 GLY 42 -0.543 15.677 -0.188 289 H ALA 43 H ALA 43 -2.329 15.569 1.074 290 HA ALA 43 HA ALA 43 -2.230 13.934 3.534 291 1HB ALA 43 HB3 ALA 43 -1.801 16.518 3.945 292 2HB ALA 43 HB1 ALA 43 -3.551 16.614 3.756 293 3HB ALA 43 HB2 ALA 43 -2.856 15.602 5.021 294 H CYS 44 H CYS 44 -3.482 12.977 1.410 295 HA CYS 44 HA CYS 44 -6.348 13.769 1.708 296 1HB CYS 44 HB1 CYS 44 -6.736 13.078 -0.521 297 2HB CYS 44 HB2 CYS 44 -5.181 13.902 -0.596 298 H SER 45 H SER 45 -7.362 11.347 0.509 299 HA SER 45 HA SER 45 -6.388 9.157 2.235 300 1HB SER 45 HB1 SER 45 -9.156 9.084 2.652 301 2HB SER 45 HB2 SER 45 -7.932 9.523 3.838 302 HG SER 45 HG SER 45 -9.513 11.167 3.543 303 H THR 46 H THR 46 -6.533 9.598 -0.644 304 HA THR 46 HA THR 46 -8.746 7.852 -1.535 305 HB THR 46 HB THR 46 -6.659 8.717 -3.460 306 HG1 THR 46 HG1 THR 46 -7.856 10.824 -3.430 307 1HG2 THR 46 HG2 THR 46 -9.363 7.857 -3.456 308 2HG2 THR 46 HG2 THR 46 -9.348 9.516 -4.056 309 3HG2 THR 46 HG2 THR 46 -8.367 8.282 -4.848 310 H CYS 47 H CYS 47 -5.167 7.866 -1.565 311 HA CYS 47 HA CYS 47 -5.145 5.089 -2.536 312 1HB CYS 47 HB1 CYS 47 -2.791 5.331 -2.737 313 2HB CYS 47 HB2 CYS 47 -3.445 6.904 -3.184 314 H ALA 48 H ALA 48 -6.488 5.279 -0.091 315 HA ALA 48 HA ALA 48 -5.154 4.980 2.305 316 1HB ALA 48 HB3 ALA 48 -7.661 4.069 1.219 317 2HB ALA 48 HB1 ALA 48 -6.962 2.796 2.221 318 3HB ALA 48 HB2 ALA 48 -7.246 4.399 2.901 319 H GLY 49 H GLY 49 -4.409 2.981 3.460 320 1HA GLY 49 HA1 GLY 49 -3.627 0.688 1.813 321 2HA GLY 49 HA2 GLY 49 -2.275 1.691 2.331 322 H LYS 50 H LYS 50 -3.745 -1.094 3.136 323 HA LYS 50 HA LYS 50 -4.165 -0.755 5.967 324 1HB LYS 50 HB1 LYS 50 -5.118 -2.675 4.865 325 2HB LYS 50 HB2 LYS 50 -3.522 -3.231 4.360 326 1HG LYS 50 HG1 LYS 50 -3.539 -4.460 6.262 327 2HG LYS 50 HG2 LYS 50 -3.230 -2.935 7.093 328 1HD LYS 50 HD1 LYS 50 -5.756 -2.594 7.136 329 2HD LYS 50 HD2 LYS 50 -5.901 -4.274 6.616 330 1HE LYS 50 HE1 LYS 50 -4.060 -4.297 8.750 331 2HE LYS 50 HE2 LYS 50 -5.370 -3.232 9.262 332 1HZ LYS 50 HZ1 LYS 50 -6.573 -5.380 8.016 333 2HZ LYS 50 HZ2 LYS 50 -5.362 -6.053 9.001 334 3HZ LYS 50 HZ3 LYS 50 -6.549 -5.044 9.677 335 H ILE 51 H ILE 51 -2.512 0.258 6.872 336 HA ILE 51 HA ILE 51 -0.146 0.745 7.155 337 HB ILE 51 HB ILE 51 0.157 -0.153 9.341 338 1HG1 ILE 51 HG1 ILE 51 -1.781 -2.015 9.844 339 2HG1 ILE 51 HG1 ILE 51 -1.334 -2.416 8.186 340 1HG2 ILE 51 HG2 ILE 51 -2.202 1.068 8.505 341 2HG2 ILE 51 HG2 ILE 51 -2.740 -0.264 9.525 342 3HG2 ILE 51 HG2 ILE 51 -1.629 0.945 10.167 343 1HD1 ILE 51 HD1 ILE 51 1.092 -1.924 9.555 344 2HD1 ILE 51 HD1 ILE 51 0.122 -2.938 10.622 345 3HD1 ILE 51 HD1 ILE 51 0.483 -3.477 8.982 346 H THR 52 H THR 52 1.592 0.272 6.086 347 HA THR 52 HA THR 52 3.577 -1.352 6.401 348 HB THR 52 HB THR 52 3.160 -3.456 4.967 349 HG1 THR 52 HG1 THR 52 0.787 -2.349 4.817 350 1HG2 THR 52 HG2 THR 52 2.667 -2.863 7.746 351 2HG2 THR 52 HG2 THR 52 1.684 -4.222 7.200 352 3HG2 THR 52 HG2 THR 52 3.438 -4.276 7.024 353 H ALA 53 H ALA 53 1.955 0.576 4.381 354 HA ALA 53 HA ALA 53 2.752 -0.007 1.762 355 1HB ALA 53 HB1 ALA 53 1.577 2.141 3.116 356 2HB ALA 53 HB2 ALA 53 2.973 2.821 2.279 357 3HB ALA 53 HB3 ALA 53 1.741 1.945 1.372 358 H GLY 54 H GLY 54 4.922 0.600 4.313 359 1HA GLY 54 HA1 GLY 54 7.178 1.344 4.371 360 2HA GLY 54 HA2 GLY 54 7.302 0.284 2.975 361 H SER 55 H SER 55 9.048 1.949 2.431 362 HA SER 55 HA SER 55 9.087 3.344 0.270 363 1HB SER 55 HB1 SER 55 7.932 5.514 0.395 364 2HB SER 55 HB2 SER 55 6.812 4.170 0.503 365 HG SER 55 HG SER 55 6.221 5.307 2.218 366 H VAL 56 H VAL 56 9.465 6.202 0.998 367 HA VAL 56 HA VAL 56 11.624 6.066 3.002 368 HB VAL 56 HB VAL 56 12.733 5.639 0.893 369 1HG1 VAL 56 HG1 VAL 56 10.737 7.233 -0.158 370 2HG1 VAL 56 HG1 VAL 56 12.132 8.307 -0.227 371 3HG1 VAL 56 HG1 VAL 56 12.180 6.750 -1.047 372 1HG2 VAL 56 HG2 VAL 56 13.118 8.394 2.083 373 2HG2 VAL 56 HG2 VAL 56 14.058 6.937 2.398 374 3HG2 VAL 56 HG2 VAL 56 14.191 7.751 0.842 375 H ASP 57 H ASP 57 10.774 7.604 4.412 376 HA ASP 57 HA ASP 57 10.642 10.401 3.419 377 1HB ASP 57 HB1 ASP 57 8.283 9.935 3.515 378 2HB ASP 57 HB2 ASP 57 8.458 9.010 4.997 379 H GLN 58 H GLN 58 9.623 9.157 6.560 380 HA GLN 58 HA GLN 58 10.731 9.127 8.609 381 1HB GLN 58 HB1 GLN 58 12.833 8.800 6.990 382 2HB GLN 58 HB2 GLN 58 13.184 10.442 7.532 383 1HG GLN 58 HG1 GLN 58 13.579 9.792 9.697 384 2HG GLN 58 HG2 GLN 58 12.388 8.493 9.636 385 1HE2 GLN 58 HE2 GLN 58 14.852 6.406 7.731 386 2HE2 GLN 58 HE2 GLN 58 13.313 7.035 7.387 387 H SER 59 H SER 59 9.035 10.909 8.773 388 HA SER 59 HA SER 59 10.388 13.548 9.177 389 1HB SER 59 HB1 SER 59 8.300 13.009 7.433 390 2HB SER 59 HB2 SER 59 7.479 13.653 8.851 391 HG SER 59 HG SER 59 9.803 14.923 7.951 392 H ASP 60 H ASP 60 8.329 11.074 10.498 393 HA ASP 60 HA ASP 60 7.542 10.764 12.687 394 1HB ASP 60 HB1 ASP 60 9.962 12.157 12.939 395 2HB ASP 60 HB2 ASP 60 8.821 13.056 13.938 396 H GLN 61 H GLN 61 5.901 12.212 10.965 397 HA GLN 61 HA GLN 61 4.885 14.435 12.684 398 1HB GLN 61 HB1 GLN 61 5.164 14.101 9.806 399 2HB GLN 61 HB2 GLN 61 3.504 14.501 10.250 400 1HG GLN 61 HG1 GLN 61 4.253 16.647 10.290 401 2HG GLN 61 HG2 GLN 61 4.924 16.208 11.861 402 1HE2 GLN 61 HE2 GLN 61 8.140 15.389 9.991 403 2HE2 GLN 61 HE2 GLN 61 6.979 14.394 10.730 404 H SER 62 H SER 62 3.038 12.691 10.228 405 HA SER 62 HA SER 62 1.701 10.804 11.823 406 1HB SER 62 HB1 SER 62 1.093 13.344 12.755 407 2HB SER 62 HB2 SER 62 -0.270 12.967 11.707 408 HG SER 62 HG SER 62 0.197 12.083 14.147 409 H PHE 63 H PHE 63 0.776 13.448 9.593 410 HA PHE 63 HA PHE 63 -0.863 11.557 8.029 411 1HB PHE 63 HB1 PHE 63 -1.043 13.724 6.526 412 2HB PHE 63 HB2 PHE 63 -1.929 13.625 8.048 413 HD1 PHE 63 HD1 PHE 63 1.370 14.733 6.649 414 HD2 PHE 63 HD2 PHE 63 -1.636 15.282 9.668 415 HE1 PHE 63 HE1 PHE 63 2.576 16.731 7.488 416 HE2 PHE 63 HE2 PHE 63 -0.430 17.280 10.508 417 HZ PHE 63 HZ PHE 63 1.677 18.004 9.417 418 H LEU 64 H LEU 64 1.649 10.612 7.960 419 HA LEU 64 HA LEU 64 2.565 11.320 5.204 420 1HB LEU 64 HB1 LEU 64 4.142 10.968 7.732 421 2HB LEU 64 HB2 LEU 64 4.871 10.472 6.205 422 HG LEU 64 HG LEU 64 3.887 12.889 5.480 423 1HD1 LEU 64 HD1 LEU 64 3.670 12.843 8.318 424 2HD1 LEU 64 HD1 LEU 64 4.996 13.931 7.911 425 3HD1 LEU 64 HD1 LEU 64 3.391 14.206 7.235 426 1HD2 LEU 64 HD2 LEU 64 6.234 12.001 5.276 427 2HD2 LEU 64 HD2 LEU 64 6.161 13.711 5.700 428 3HD2 LEU 64 HD2 LEU 64 6.518 12.511 6.941 429 H ASP 65 H ASP 65 3.803 8.816 7.384 430 HA ASP 65 HA ASP 65 2.219 6.659 6.365 431 1HB ASP 65 HB1 ASP 65 3.525 7.351 4.285 432 2HB ASP 65 HB2 ASP 65 4.978 6.805 5.124 433 H ASP 66 H ASP 66 2.771 4.713 7.449 434 HA ASP 66 HA ASP 66 3.640 3.493 9.228 435 1HB ASP 66 HB1 ASP 66 6.342 4.640 8.701 436 2HB ASP 66 HB2 ASP 66 5.868 2.963 8.936 437 H ASP 67 H ASP 67 2.759 4.520 11.010 438 HA ASP 67 HA ASP 67 3.044 6.978 12.122 439 1HB ASP 67 HB1 ASP 67 2.947 4.261 13.369 440 2HB ASP 67 HB2 ASP 67 3.305 5.633 14.419 441 H GLN 68 H GLN 68 5.538 4.523 12.005 442 HA GLN 68 HA GLN 68 7.654 6.447 12.257 443 1HB GLN 68 HB1 GLN 68 8.521 5.290 14.455 444 2HB GLN 68 HB2 GLN 68 7.326 6.583 14.580 445 1HG GLN 68 HG1 GLN 68 6.735 4.590 15.967 446 2HG GLN 68 HG2 GLN 68 5.519 4.953 14.741 447 1HE2 GLN 68 HE2 GLN 68 5.889 1.843 13.133 448 2HE2 GLN 68 HE2 GLN 68 5.000 3.280 13.295 449 H ILE 69 H ILE 69 7.111 4.524 10.374 450 HA ILE 69 HA ILE 69 8.551 3.059 9.155 451 HB ILE 69 HB ILE 69 9.846 2.241 11.765 452 1HG1 ILE 69 HG1 ILE 69 11.323 4.124 10.071 453 2HG1 ILE 69 HG1 ILE 69 9.872 4.834 10.768 454 1HG2 ILE 69 HG2 ILE 69 10.025 1.190 9.243 455 2HG2 ILE 69 HG2 ILE 69 11.350 2.355 9.231 456 3HG2 ILE 69 HG2 ILE 69 11.302 1.089 10.457 457 1HD1 ILE 69 HD1 ILE 69 10.952 3.423 12.888 458 2HD1 ILE 69 HD1 ILE 69 12.379 4.051 12.064 459 3HD1 ILE 69 HD1 ILE 69 11.125 5.158 12.623 460 H GLU 70 H GLU 70 5.988 2.564 10.695 461 HA GLU 70 HA GLU 70 5.674 -0.159 9.995 462 1HB GLU 70 HB1 GLU 70 7.131 -0.036 12.276 463 2HB GLU 70 HB2 GLU 70 5.499 -0.047 12.950 464 1HG GLU 70 HG1 GLU 70 4.966 -2.114 11.915 465 2HG GLU 70 HG2 GLU 70 6.348 -2.015 10.823 466 H ALA 71 H ALA 71 3.887 1.273 9.153 467 HA ALA 71 HA ALA 71 1.428 0.718 10.230 468 1HB ALA 71 HB1 ALA 71 2.782 2.791 11.787 469 2HB ALA 71 HB2 ALA 71 1.190 3.291 11.213 470 3HB ALA 71 HB3 ALA 71 1.360 1.834 12.194 471 H GLY 72 H GLY 72 1.943 0.934 7.670 472 1HA GLY 72 HA1 GLY 72 1.950 3.377 6.339 473 2HA GLY 72 HA2 GLY 72 1.098 1.969 5.720 474 H TYR 73 H TYR 73 -0.598 1.992 8.225 475 HA TYR 73 HA TYR 73 -3.026 2.671 7.799 476 1HB TYR 73 HB1 TYR 73 -1.643 2.858 10.107 477 2HB TYR 73 HB2 TYR 73 -2.099 4.550 9.896 478 HD1 TYR 73 HD1 TYR 73 -4.659 4.755 8.905 479 HD2 TYR 73 HD2 TYR 73 -3.124 1.603 11.388 480 HE1 TYR 73 HE1 TYR 73 -6.960 4.232 9.665 481 HE2 TYR 73 HE2 TYR 73 -5.425 1.079 12.147 482 HH TYR 73 HH TYR 73 -7.611 2.259 12.335 483 H VAL 74 H VAL 74 -1.125 5.624 8.543 484 HA VAL 74 HA VAL 74 -3.041 7.393 7.405 485 HB VAL 74 HB VAL 74 -1.257 9.080 7.477 486 1HG1 VAL 74 HG1 VAL 74 -1.973 7.310 9.666 487 2HG1 VAL 74 HG1 VAL 74 -0.373 8.012 9.913 488 3HG1 VAL 74 HG1 VAL 74 -1.770 9.061 9.670 489 1HG2 VAL 74 HG2 VAL 74 0.466 6.616 7.669 490 2HG2 VAL 74 HG2 VAL 74 0.660 8.020 6.619 491 3HG2 VAL 74 HG2 VAL 74 1.025 8.148 8.340 492 H LEU 75 H LEU 75 -0.982 8.851 5.674 493 HA LEU 75 HA LEU 75 -1.861 7.800 3.156 494 1HB LEU 75 HB1 LEU 75 0.496 9.623 3.729 495 2HB LEU 75 HB2 LEU 75 -0.282 9.400 2.162 496 HG LEU 75 HG LEU 75 -1.571 10.530 4.664 497 1HD1 LEU 75 HD1 LEU 75 -0.200 11.686 2.353 498 2HD1 LEU 75 HD1 LEU 75 -1.833 12.320 2.554 499 3HD1 LEU 75 HD1 LEU 75 -0.668 12.448 3.873 500 1HD2 LEU 75 HD2 LEU 75 -2.695 9.249 2.325 501 2HD2 LEU 75 HD2 LEU 75 -3.527 9.883 3.745 502 3HD2 LEU 75 HD2 LEU 75 -3.180 10.944 2.380 503 H THR 76 H THR 76 -0.958 6.269 1.857 504 HA THR 76 HA THR 76 1.373 4.806 2.951 505 HB THR 76 HB THR 76 0.166 3.022 2.314 506 HG1 THR 76 HG1 THR 76 0.354 2.438 0.223 507 1HG2 THR 76 HG2 THR 76 -1.543 4.927 0.696 508 2HG2 THR 76 HG2 THR 76 -1.924 3.229 0.986 509 3HG2 THR 76 HG2 THR 76 -1.870 4.364 2.335 510 H CYS 77 H CYS 77 0.930 7.264 0.720 511 HA CYS 77 HA CYS 77 3.321 6.320 -0.811 512 1HB CYS 77 HB1 CYS 77 2.539 7.472 -2.742 513 2HB CYS 77 HB2 CYS 77 1.144 6.601 -2.106 514 H VAL 78 H VAL 78 2.863 8.122 1.724 515 HA VAL 78 HA VAL 78 4.102 10.629 0.775 516 HB VAL 78 HB VAL 78 3.390 9.717 3.576 517 1HG1 VAL 78 HG1 VAL 78 4.723 12.128 2.452 518 2HG1 VAL 78 HG1 VAL 78 3.507 12.409 3.698 519 3HG1 VAL 78 HG1 VAL 78 4.901 11.382 4.040 520 1HG2 VAL 78 HG2 VAL 78 1.465 10.041 2.003 521 2HG2 VAL 78 HG2 VAL 78 1.470 11.199 3.332 522 3HG2 VAL 78 HG2 VAL 78 2.014 11.692 1.730 523 H ALA 79 H ALA 79 5.290 7.664 1.179 524 HA ALA 79 HA ALA 79 7.508 6.933 1.371 525 1HB ALA 79 HB3 ALA 79 7.721 9.765 1.028 526 2HB ALA 79 HB1 ALA 79 8.923 9.224 2.190 527 3HB ALA 79 HB2 ALA 79 8.872 8.509 0.586 528 H TYR 80 H TYR 80 9.200 6.626 3.135 529 HA TYR 80 HA TYR 80 9.236 7.583 5.703 530 1HB TYR 80 HB1 TYR 80 6.763 6.255 5.320 531 2HB TYR 80 HB2 TYR 80 7.755 5.184 6.312 532 HD1 TYR 80 HD2 TYR 80 6.807 8.821 6.032 533 HD2 TYR 80 HD1 TYR 80 7.908 5.574 8.615 534 HE1 TYR 80 HE2 TYR 80 6.433 10.267 7.999 535 HE2 TYR 80 HE1 TYR 80 7.532 7.027 10.580 536 HH TYR 80 HH TYR 80 7.510 9.454 11.102 537 HA PRO 81 HA PRO 81 12.846 5.235 5.917 538 1HB PRO 81 HB1 PRO 81 11.915 3.919 8.383 539 2HB PRO 81 HB2 PRO 81 13.333 4.942 8.117 540 1HG PRO 81 HG1 PRO 81 10.846 5.742 9.303 541 2HG PRO 81 HG2 PRO 81 12.218 6.782 8.904 542 1HD PRO 81 HD2 PRO 81 9.680 6.818 7.647 543 2HD PRO 81 HD1 PRO 81 11.149 7.624 7.074 544 H THR 82 H THR 82 12.582 3.898 4.191 545 HA THR 82 HA THR 82 11.414 2.022 3.073 546 HB THR 82 HB THR 82 13.239 0.533 2.864 547 HG1 THR 82 HG1 THR 82 14.757 0.287 4.470 548 1HG2 THR 82 HG2 THR 82 14.300 3.243 3.717 549 2HG2 THR 82 HG2 THR 82 15.199 2.056 2.773 550 3HG2 THR 82 HG2 THR 82 13.752 2.805 2.101 551 H SER 83 H SER 83 9.595 1.863 4.756 552 HA SER 83 HA SER 83 9.881 -0.269 6.701 553 1HB SER 83 HB1 SER 83 7.926 1.756 6.073 554 2HB SER 83 HB2 SER 83 7.140 0.184 6.189 555 HG SER 83 HG SER 83 8.630 0.066 8.178 556 H ASP 84 H ASP 84 10.001 -0.423 3.487 557 HA ASP 84 HA ASP 84 9.700 -2.257 2.022 558 1HB ASP 84 HB1 ASP 84 9.798 -3.556 4.329 559 2HB ASP 84 HB2 ASP 84 8.055 -3.684 4.099 560 H CYS 85 H CYS 85 8.143 -1.928 0.425 561 HA CYS 85 HA CYS 85 5.691 -0.646 1.162 562 1HB CYS 85 HB1 CYS 85 6.703 -0.346 -1.114 563 2HB CYS 85 HB2 CYS 85 6.231 -2.002 -1.493 564 HG CYS 85 HG CYS 85 3.932 -0.199 -0.534 565 H THR 86 H THR 86 3.582 -1.545 1.181 566 HA THR 86 HA THR 86 2.954 -4.284 0.761 567 HB THR 86 HB THR 86 3.857 -3.487 3.537 568 HG1 THR 86 HG1 THR 86 5.447 -4.659 2.863 569 1HG2 THR 86 HG2 THR 86 1.533 -4.534 3.532 570 2HG2 THR 86 HG2 THR 86 2.288 -5.988 2.882 571 3HG2 THR 86 HG2 THR 86 2.753 -5.388 4.473 572 H ILE 87 H ILE 87 0.839 -3.652 0.169 573 HA ILE 87 HA ILE 87 -0.582 -2.109 2.289 574 HB ILE 87 HB ILE 87 -0.001 -1.170 -0.250 575 1HG1 ILE 87 HG1 ILE 87 -1.655 0.601 0.383 576 2HG1 ILE 87 HG1 ILE 87 -2.191 -0.448 1.697 577 1HG2 ILE 87 HG2 ILE 87 -1.707 -2.701 -1.235 578 2HG2 ILE 87 HG2 ILE 87 -2.926 -1.990 -0.178 579 3HG2 ILE 87 HG2 ILE 87 -2.154 -1.003 -1.420 580 1HD1 ILE 87 HD1 ILE 87 0.688 0.416 1.344 581 2HD1 ILE 87 HD1 ILE 87 -0.460 1.273 2.374 582 3HD1 ILE 87 HD1 ILE 87 -0.025 -0.395 2.740 583 H GLU 88 H GLU 88 -2.057 -3.367 3.227 584 HA GLU 88 HA GLU 88 -3.219 -5.624 1.702 585 1HB GLU 88 HB1 GLU 88 -2.443 -5.468 4.283 586 2HB GLU 88 HB2 GLU 88 -4.134 -4.998 4.465 587 1HG GLU 88 HG1 GLU 88 -3.822 -7.455 4.669 588 2HG GLU 88 HG2 GLU 88 -4.855 -7.024 3.306 589 H THR 89 H THR 89 -5.094 -5.295 0.595 590 HA THR 89 HA THR 89 -7.274 -4.510 0.137 591 HB THR 89 HB THR 89 -7.389 -2.792 2.567 592 HG1 THR 89 HG1 THR 89 -7.054 -5.590 2.569 593 1HG2 THR 89 HG2 THR 89 -9.198 -3.697 0.745 594 2HG2 THR 89 HG2 THR 89 -9.367 -4.914 2.009 595 3HG2 THR 89 HG2 THR 89 -9.618 -3.210 2.387 596 H HIS 90 H HIS 90 -6.064 -1.705 2.001 597 HA HIS 90 HA HIS 90 -5.365 0.395 1.242 598 1HB HIS 90 HB1 HIS 90 -4.039 0.258 -0.583 599 2HB HIS 90 HB2 HIS 90 -4.637 -1.376 -0.851 600 HD1 HIS 90 HD1 HIS 90 -5.148 2.189 -1.954 601 HD2 HIS 90 HD2 HIS 90 -6.570 -1.606 -2.927 602 HE1 HIS 90 HE1 HIS 90 -6.476 2.448 -4.095 603 H LYS 91 H LYS 91 -8.252 -0.999 0.918 604 HA LYS 91 HA LYS 91 -10.400 -0.158 0.510 605 1HB LYS 91 HB1 LYS 91 -8.801 2.077 1.275 606 2HB LYS 91 HB2 LYS 91 -9.827 2.593 -0.065 607 1HG LYS 91 HG1 LYS 91 -11.493 2.810 1.443 608 2HG LYS 91 HG2 LYS 91 -11.519 1.048 1.533 609 1HD LYS 91 HD1 LYS 91 -10.476 1.010 3.556 610 2HD LYS 91 HD2 LYS 91 -9.397 2.340 3.132 611 1HE LYS 91 HE1 LYS 91 -12.338 2.765 3.689 612 2HE LYS 91 HE2 LYS 91 -11.119 2.830 4.962 613 1HZ LYS 91 HZ2 LYS 91 -11.078 4.472 2.488 614 2HZ LYS 91 HZ3 LYS 91 -11.607 5.020 4.005 615 3HZ LYS 91 HZ1 LYS 91 -9.986 4.574 3.785 616 H GLU 92 H GLU 92 -10.524 -1.271 -1.519 617 HA GLU 92 HA GLU 92 -9.599 0.094 -3.951 618 1HB GLU 92 HB1 GLU 92 -11.056 -2.498 -3.412 619 2HB GLU 92 HB2 GLU 92 -10.815 -1.890 -5.051 620 1HG GLU 92 HG1 GLU 92 -8.298 -1.623 -4.048 621 2HG GLU 92 HG2 GLU 92 -8.851 -3.043 -3.159 622 H GLU 93 H GLU 93 -11.978 0.929 -2.022 623 HA GLU 93 HA GLU 93 -14.001 2.076 -2.333 624 1HB GLU 93 HB1 GLU 93 -12.528 3.142 -4.165 625 2HB GLU 93 HB2 GLU 93 -13.372 2.077 -5.289 626 1HG GLU 93 HG1 GLU 93 -14.941 3.707 -5.400 627 2HG GLU 93 HG2 GLU 93 -15.441 3.156 -3.801 628 H ASP 94 H ASP 94 -13.612 -0.956 -2.920 629 HA ASP 94 HA ASP 94 -16.362 -1.372 -3.820 630 1HB ASP 94 HB1 ASP 94 -14.031 -1.901 -5.446 631 2HB ASP 94 HB2 ASP 94 -14.914 -3.392 -5.118 632 H LEU 95 H LEU 95 -13.369 -2.742 -2.533 633 HA LEU 95 HA LEU 95 -14.730 -5.129 -1.527 634 1HB LEU 95 HB1 LEU 95 -12.446 -5.455 -2.119 635 2HB LEU 95 HB2 LEU 95 -11.936 -4.025 -1.223 636 HG LEU 95 HG LEU 95 -12.599 -5.124 0.894 637 1HD1 LEU 95 HD1 LEU 95 -14.335 -6.590 -0.311 638 2HD1 LEU 95 HD1 LEU 95 -12.985 -7.644 -0.731 639 3HD1 LEU 95 HD1 LEU 95 -13.394 -7.364 0.963 640 1HD2 LEU 95 HD2 LEU 95 -10.316 -5.483 -0.446 641 2HD2 LEU 95 HD2 LEU 95 -10.635 -6.338 1.064 642 3HD2 LEU 95 HD2 LEU 95 -10.883 -7.153 -0.480 643 H TYR 96 H TYR 96 -13.217 -2.257 -0.053 644 HA TYR 96 HA TYR 96 -13.645 -2.721 2.620 645 1HB TYR 96 HB1 TYR 96 -13.530 -0.405 2.957 646 2HB TYR 96 HB2 TYR 96 -12.757 -0.595 1.387 647 HD1 TYR 96 HD1 TYR 96 -14.299 -0.399 -0.701 648 HD2 TYR 96 HD2 TYR 96 -15.333 1.046 3.205 649 HE1 TYR 96 HE1 TYR 96 -15.980 1.115 -1.708 650 HE2 TYR 96 HE2 TYR 96 -17.014 2.560 2.205 651 HH TYR 96 HH TYR 96 -17.960 3.278 0.331 No H/Q in entry = 651 Start of MODEL 3 Raw file had 659 H/Q atoms Start of MODEL 3 1 1H ALA 1 H1 ALA 1 10.324 -12.335 -6.428 2 2H ALA 1 H2 ALA 1 11.926 -12.853 -6.650 3 3H ALA 1 H3 ALA 1 11.228 -12.880 -5.102 4 HA ALA 1 HA ALA 1 12.415 -10.968 -4.907 5 1HB ALA 1 HB3 ALA 1 13.308 -11.168 -7.231 6 2HB ALA 1 HB1 ALA 1 11.832 -10.416 -7.832 7 3HB ALA 1 HB2 ALA 1 12.926 -9.502 -6.794 8 H SER 2 H SER 2 11.688 -8.428 -5.577 9 HA SER 2 HA SER 2 9.163 -8.118 -4.271 10 1HB SER 2 HB1 SER 2 10.240 -5.953 -6.025 11 2HB SER 2 HB2 SER 2 9.558 -5.844 -4.407 12 HG SER 2 HG SER 2 12.074 -5.878 -5.030 13 H TYR 3 H TYR 3 8.104 -5.987 -6.092 14 HA TYR 3 HA TYR 3 6.431 -5.919 -7.692 15 1HB TYR 3 HB1 TYR 3 7.375 -7.729 -9.654 16 2HB TYR 3 HB2 TYR 3 7.501 -5.973 -9.639 17 HD1 TYR 3 HD2 TYR 3 9.401 -5.009 -8.061 18 HD2 TYR 3 HD1 TYR 3 9.340 -8.975 -9.700 19 HE1 TYR 3 HE2 TYR 3 11.848 -5.178 -7.727 20 HE2 TYR 3 HE1 TYR 3 11.787 -9.152 -9.367 21 HH TYR 3 HH TYR 3 13.772 -7.098 -9.181 22 H THR 4 H THR 4 6.121 -8.139 -5.600 23 HA THR 4 HA THR 4 4.097 -9.528 -7.184 24 HB THR 4 HB THR 4 6.590 -10.815 -6.217 25 HG1 THR 4 HG1 THR 4 6.085 -12.019 -8.182 26 1HG2 THR 4 HG2 THR 4 3.858 -12.110 -6.205 27 2HG2 THR 4 HG2 THR 4 5.330 -13.055 -6.427 28 3HG2 THR 4 HG2 THR 4 5.086 -12.141 -4.939 29 H VAL 5 H VAL 5 5.039 -8.341 -4.139 30 HA VAL 5 HA VAL 5 3.625 -10.180 -2.484 31 HB VAL 5 HB VAL 5 4.151 -7.267 -1.931 32 1HG1 VAL 5 HG1 VAL 5 2.359 -8.986 -0.659 33 2HG1 VAL 5 HG1 VAL 5 3.802 -9.026 0.351 34 3HG1 VAL 5 HG1 VAL 5 3.018 -7.491 -0.005 35 1HG2 VAL 5 HG2 VAL 5 5.899 -9.459 -2.064 36 2HG2 VAL 5 HG2 VAL 5 6.219 -7.925 -1.257 37 3HG2 VAL 5 HG2 VAL 5 5.550 -9.275 -0.348 38 H LYS 6 H LYS 6 2.381 -6.863 -2.462 39 HA LYS 6 HA LYS 6 0.110 -6.191 -2.495 40 1HB LYS 6 HB1 LYS 6 0.695 -6.835 -4.984 41 2HB LYS 6 HB2 LYS 6 -0.280 -8.258 -4.661 42 1HG LYS 6 HG1 LYS 6 -2.143 -6.742 -3.927 43 2HG LYS 6 HG2 LYS 6 -1.179 -5.379 -4.461 44 1HD LYS 6 HD1 LYS 6 -1.649 -7.624 -6.384 45 2HD LYS 6 HD2 LYS 6 -2.962 -6.500 -6.074 46 1HE LYS 6 HE1 LYS 6 -1.182 -4.655 -6.542 47 2HE LYS 6 HE2 LYS 6 -0.285 -5.963 -7.304 48 1HZ LYS 6 HZ3 LYS 6 -3.015 -5.999 -8.082 49 2HZ LYS 6 HZ1 LYS 6 -2.304 -4.504 -8.441 50 3HZ LYS 6 HZ2 LYS 6 -1.621 -5.934 -9.050 51 H LEU 7 H LEU 7 -1.773 -8.585 -3.555 52 HA LEU 7 HA LEU 7 -1.575 -10.701 -1.792 53 1HB LEU 7 HB1 LEU 7 -1.836 -8.987 0.013 54 2HB LEU 7 HB2 LEU 7 -3.451 -8.688 -0.609 55 HG LEU 7 HG LEU 7 -4.289 -10.562 0.261 56 1HD1 LEU 7 HD1 LEU 7 -1.685 -11.959 -0.432 57 2HD1 LEU 7 HD1 LEU 7 -3.042 -12.763 0.351 58 3HD1 LEU 7 HD1 LEU 7 -3.221 -12.122 -1.275 59 1HD2 LEU 7 HD2 LEU 7 -2.518 -9.481 1.944 60 2HD2 LEU 7 HD2 LEU 7 -3.497 -10.885 2.374 61 3HD2 LEU 7 HD2 LEU 7 -1.835 -11.104 1.822 62 H ILE 8 H ILE 8 -4.628 -8.818 -2.034 63 HA ILE 8 HA ILE 8 -5.809 -9.781 -4.317 64 HB ILE 8 HB ILE 8 -5.153 -12.037 -4.063 65 1HG1 ILE 8 HG1 ILE 8 -7.851 -12.217 -2.740 66 2HG1 ILE 8 HG1 ILE 8 -7.730 -11.594 -4.379 67 1HG2 ILE 8 HG2 ILE 8 -5.088 -11.387 -1.340 68 2HG2 ILE 8 HG2 ILE 8 -6.306 -12.653 -1.475 69 3HG2 ILE 8 HG2 ILE 8 -4.671 -12.943 -2.061 70 1HD1 ILE 8 HD1 ILE 8 -6.114 -13.820 -4.477 71 2HD1 ILE 8 HD1 ILE 8 -7.406 -14.336 -3.392 72 3HD1 ILE 8 HD1 ILE 8 -7.793 -13.765 -5.015 73 H THR 9 H THR 9 -7.956 -9.795 -4.496 74 HA THR 9 HA THR 9 -10.067 -10.324 -3.058 75 HB THR 9 HB THR 9 -9.146 -7.795 -1.722 76 HG1 THR 9 HG1 THR 9 -9.229 -10.427 -1.124 77 1HG2 THR 9 HG2 THR 9 -11.574 -7.766 -2.485 78 2HG2 THR 9 HG2 THR 9 -11.817 -9.173 -1.450 79 3HG2 THR 9 HG2 THR 9 -11.332 -7.631 -0.743 80 HA PRO 10 HA PRO 10 -12.073 -6.758 -5.323 81 1HB PRO 10 HB1 PRO 10 -10.104 -4.772 -6.046 82 2HB PRO 10 HB2 PRO 10 -11.584 -4.543 -5.105 83 1HG PRO 10 HG1 PRO 10 -8.855 -4.626 -4.151 84 2HG PRO 10 HG2 PRO 10 -10.331 -4.328 -3.221 85 1HD PRO 10 HD2 PRO 10 -8.730 -6.667 -3.144 86 2HD PRO 10 HD1 PRO 10 -10.304 -6.430 -2.389 87 H ASP 11 H ASP 11 -8.757 -7.625 -5.702 88 HA ASP 11 HA ASP 11 -9.223 -8.350 -8.540 89 1HB ASP 11 HB1 ASP 11 -7.746 -6.260 -7.976 90 2HB ASP 11 HB2 ASP 11 -6.559 -7.463 -7.488 91 H GLY 12 H GLY 12 -9.739 -10.385 -7.175 92 1HA GLY 12 HA1 GLY 12 -8.839 -12.213 -5.763 93 2HA GLY 12 HA2 GLY 12 -8.583 -12.634 -7.449 94 H GLU 13 H GLU 13 -6.612 -13.688 -7.461 95 HA GLU 13 HA GLU 13 -4.518 -13.370 -5.646 96 1HB GLU 13 HB1 GLU 13 -4.806 -14.475 -8.338 97 2HB GLU 13 HB2 GLU 13 -3.190 -13.825 -8.054 98 1HG GLU 13 HG1 GLU 13 -3.593 -15.122 -5.706 99 2HG GLU 13 HG2 GLU 13 -4.545 -16.139 -6.788 100 H SER 14 H SER 14 -3.299 -11.613 -5.121 101 HA SER 14 HA SER 14 -2.808 -9.598 -7.295 102 1HB SER 14 HB1 SER 14 -4.088 -9.366 -4.687 103 2HB SER 14 HB2 SER 14 -2.779 -8.228 -4.870 104 HG SER 14 HG SER 14 -5.094 -7.823 -5.741 105 H SER 15 H SER 15 -0.598 -8.841 -7.417 106 HA SER 15 HA SER 15 1.221 -9.585 -5.208 107 1HB SER 15 HB1 SER 15 0.974 -10.953 -7.792 108 2HB SER 15 HB2 SER 15 2.617 -10.562 -7.322 109 HG SER 15 HG SER 15 1.945 -12.585 -6.493 110 H ILE 16 H ILE 16 2.609 -7.833 -4.876 111 HA ILE 16 HA ILE 16 3.888 -6.565 -7.168 112 HB ILE 16 HB ILE 16 3.576 -4.349 -6.152 113 1HG1 ILE 16 HG1 ILE 16 2.216 -6.101 -4.283 114 2HG1 ILE 16 HG1 ILE 16 2.887 -4.499 -4.030 115 1HG2 ILE 16 HG2 ILE 16 1.478 -6.016 -7.438 116 2HG2 ILE 16 HG2 ILE 16 1.019 -4.398 -6.910 117 3HG2 ILE 16 HG2 ILE 16 2.326 -4.611 -8.069 118 1HD1 ILE 16 HD1 ILE 16 0.302 -5.018 -5.459 119 2HD1 ILE 16 HD1 ILE 16 0.399 -4.698 -3.731 120 3HD1 ILE 16 HD1 ILE 16 0.918 -3.470 -4.886 121 H GLU 17 H GLU 17 3.781 -6.473 -3.573 122 HA GLU 17 HA GLU 17 5.579 -6.406 -2.076 123 1HB GLU 17 HB1 GLU 17 6.471 -8.337 -3.379 124 2HB GLU 17 HB2 GLU 17 7.288 -7.195 -4.440 125 1HG GLU 17 HG1 GLU 17 8.886 -6.717 -2.893 126 2HG GLU 17 HG2 GLU 17 7.740 -6.767 -1.554 127 H CYS 18 H CYS 18 5.348 -4.218 -4.643 128 HA CYS 18 HA CYS 18 6.739 -2.381 -5.278 129 1HB CYS 18 HB1 CYS 18 5.285 -1.498 -3.536 130 2HB CYS 18 HB2 CYS 18 6.391 -2.074 -2.286 131 HG CYS 18 HG CYS 18 7.804 -0.074 -2.645 132 H SER 19 H SER 19 8.184 -2.620 -2.063 133 HA SER 19 HA SER 19 10.433 -2.926 -1.409 134 1HB SER 19 HB1 SER 19 9.826 -5.139 -2.674 135 2HB SER 19 HB2 SER 19 10.885 -4.492 -3.923 136 HG SER 19 HG SER 19 12.409 -4.161 -2.100 137 H ASP 20 H ASP 20 9.717 -0.667 -3.202 138 HA ASP 20 HA ASP 20 12.194 0.495 -3.645 139 1HB ASP 20 HB1 ASP 20 11.787 -1.691 -5.452 140 2HB ASP 20 HB2 ASP 20 11.677 -0.209 -6.394 141 H ASP 21 H ASP 21 9.371 1.171 -3.190 142 HA ASP 21 HA ASP 21 7.818 2.810 -3.842 143 1HB ASP 21 HB1 ASP 21 9.546 4.415 -3.705 144 2HB ASP 21 HB2 ASP 21 10.387 3.768 -5.112 145 H THR 22 H THR 22 6.296 1.866 -5.130 146 HA THR 22 HA THR 22 6.218 2.307 -7.911 147 HB THR 22 HB THR 22 6.273 -0.408 -8.274 148 HG1 THR 22 HG1 THR 22 7.131 -0.879 -6.302 149 1HG2 THR 22 HG2 THR 22 7.530 1.751 -9.316 150 2HG2 THR 22 HG2 THR 22 8.891 0.954 -8.528 151 3HG2 THR 22 HG2 THR 22 7.947 0.091 -9.741 152 H TYR 23 H TYR 23 5.184 -0.871 -6.886 153 HA TYR 23 HA TYR 23 2.888 -1.618 -7.052 154 1HB TYR 23 HB1 TYR 23 1.963 -1.326 -4.811 155 2HB TYR 23 HB2 TYR 23 3.705 -1.558 -4.688 156 HD1 TYR 23 HD1 TYR 23 5.187 0.506 -4.619 157 HD2 TYR 23 HD2 TYR 23 0.961 0.659 -3.928 158 HE1 TYR 23 HE1 TYR 23 5.448 2.717 -3.543 159 HE2 TYR 23 HE2 TYR 23 1.216 2.872 -2.843 160 HH TYR 23 HH TYR 23 4.177 4.655 -3.003 161 H ILE 24 H ILE 24 2.943 0.584 -8.759 162 HA ILE 24 HA ILE 24 1.326 2.793 -8.081 163 HB ILE 24 HB ILE 24 1.029 3.118 -10.467 164 1HG1 ILE 24 HG1 ILE 24 2.028 0.268 -10.782 165 2HG1 ILE 24 HG1 ILE 24 0.345 0.759 -10.964 166 1HG2 ILE 24 HG2 ILE 24 3.554 2.485 -9.227 167 2HG2 ILE 24 HG2 ILE 24 3.603 2.041 -10.934 168 3HG2 ILE 24 HG2 ILE 24 3.203 3.693 -10.463 169 1HD1 ILE 24 HD1 ILE 24 1.528 2.551 -12.614 170 2HD1 ILE 24 HD1 ILE 24 2.650 1.201 -12.780 171 3HD1 ILE 24 HD1 ILE 24 0.942 0.981 -13.162 172 H LEU 25 H LEU 25 -0.678 2.426 -10.296 173 HA LEU 25 HA LEU 25 -3.000 2.006 -8.937 174 1HB LEU 25 HB1 LEU 25 -2.228 1.954 -11.688 175 2HB LEU 25 HB2 LEU 25 -3.341 0.613 -11.412 176 HG LEU 25 HG LEU 25 -4.679 2.464 -10.047 177 1HD1 LEU 25 HD1 LEU 25 -2.692 3.948 -11.669 178 2HD1 LEU 25 HD1 LEU 25 -4.350 4.540 -11.776 179 3HD1 LEU 25 HD1 LEU 25 -3.549 4.442 -10.208 180 1HD2 LEU 25 HD2 LEU 25 -4.829 1.322 -12.637 181 2HD2 LEU 25 HD2 LEU 25 -6.139 2.059 -11.716 182 3HD2 LEU 25 HD2 LEU 25 -5.185 3.040 -12.828 183 H ASP 26 H ASP 26 -0.716 -0.523 -9.804 184 HA ASP 26 HA ASP 26 -2.387 -2.796 -9.576 185 1HB ASP 26 HB1 ASP 26 0.532 -2.317 -8.977 186 2HB ASP 26 HB2 ASP 26 -0.205 -3.902 -8.765 187 H ALA 27 H ALA 27 -0.275 -1.405 -6.986 188 HA ALA 27 HA ALA 27 -1.406 -2.990 -4.937 189 1HB ALA 27 HB3 ALA 27 0.282 -0.622 -5.080 190 2HB ALA 27 HB1 ALA 27 -0.785 -0.579 -3.683 191 3HB ALA 27 HB2 ALA 27 0.314 -1.938 -3.918 192 H ALA 28 H ALA 28 -2.699 -0.394 -6.783 193 HA ALA 28 HA ALA 28 -4.778 0.370 -4.928 194 1HB ALA 28 HB3 ALA 28 -3.801 1.348 -7.379 195 2HB ALA 28 HB1 ALA 28 -5.459 0.841 -7.703 196 3HB ALA 28 HB2 ALA 28 -5.129 2.021 -6.433 197 H GLU 29 H GLU 29 -4.431 -1.898 -7.598 198 HA GLU 29 HA GLU 29 -6.995 -2.779 -8.108 199 1HB GLU 29 HB1 GLU 29 -4.483 -4.418 -7.628 200 2HB GLU 29 HB2 GLU 29 -5.985 -5.121 -8.226 201 1HG GLU 29 HG1 GLU 29 -4.757 -2.730 -9.597 202 2HG GLU 29 HG2 GLU 29 -4.208 -4.365 -9.972 203 H GLU 30 H GLU 30 -5.088 -3.130 -5.203 204 HA GLU 30 HA GLU 30 -6.999 -4.987 -3.980 205 1HB GLU 30 HB1 GLU 30 -4.799 -3.443 -2.629 206 2HB GLU 30 HB2 GLU 30 -5.593 -4.900 -2.039 207 1HG GLU 30 HG1 GLU 30 -3.820 -5.961 -2.996 208 2HG GLU 30 HG2 GLU 30 -4.726 -5.722 -4.493 209 H ALA 31 H ALA 31 -6.049 -1.624 -3.736 210 HA ALA 31 HA ALA 31 -7.495 -0.668 -1.609 211 1HB ALA 31 HB2 ALA 31 -7.040 0.423 -4.384 212 2HB ALA 31 HB3 ALA 31 -7.895 1.362 -3.163 213 3HB ALA 31 HB1 ALA 31 -6.224 0.872 -2.886 214 H GLY 32 H GLY 32 -8.659 -1.972 -4.607 215 1HA GLY 32 HA1 GLY 32 -11.000 -2.970 -4.325 216 2HA GLY 32 HA2 GLY 32 -11.470 -1.338 -3.839 217 H LEU 33 H LEU 33 -9.177 -2.247 -6.376 218 HA LEU 33 HA LEU 33 -8.965 -1.316 -8.504 219 1HB LEU 33 HB1 LEU 33 -10.602 -2.349 -9.972 220 2HB LEU 33 HB2 LEU 33 -10.077 -3.499 -8.762 221 HG LEU 33 HG LEU 33 -12.385 -1.866 -7.980 222 1HD1 LEU 33 HD1 LEU 33 -12.556 -2.554 -10.549 223 2HD1 LEU 33 HD1 LEU 33 -12.989 -4.117 -9.858 224 3HD1 LEU 33 HD1 LEU 33 -13.954 -2.689 -9.482 225 1HD2 LEU 33 HD2 LEU 33 -11.202 -4.481 -7.508 226 2HD2 LEU 33 HD2 LEU 33 -12.332 -3.575 -6.502 227 3HD2 LEU 33 HD2 LEU 33 -12.936 -4.608 -7.796 228 H ASP 34 H ASP 34 -10.049 0.444 -6.587 229 HA ASP 34 HA ASP 34 -11.901 2.082 -8.188 230 1HB ASP 34 HB1 ASP 34 -12.673 1.119 -5.957 231 2HB ASP 34 HB2 ASP 34 -11.507 2.191 -5.195 232 H LEU 35 H LEU 35 -10.736 3.771 -5.504 233 HA LEU 35 HA LEU 35 -8.137 4.543 -6.312 234 1HB LEU 35 HB1 LEU 35 -10.362 5.823 -7.770 235 2HB LEU 35 HB2 LEU 35 -9.174 6.944 -7.101 236 HG LEU 35 HG LEU 35 -7.892 4.633 -8.322 237 1HD1 LEU 35 HD1 LEU 35 -10.106 5.939 -9.760 238 2HD1 LEU 35 HD1 LEU 35 -8.585 5.919 -10.652 239 3HD1 LEU 35 HD1 LEU 35 -9.298 4.407 -10.093 240 1HD2 LEU 35 HD2 LEU 35 -7.699 7.585 -8.232 241 2HD2 LEU 35 HD2 LEU 35 -6.420 6.372 -8.167 242 3HD2 LEU 35 HD2 LEU 35 -7.109 6.845 -9.719 243 HA PRO 36 HA PRO 36 -10.003 8.059 -3.484 244 1HB PRO 36 HB1 PRO 36 -12.611 7.069 -2.704 245 2HB PRO 36 HB2 PRO 36 -12.202 8.604 -3.480 246 1HG PRO 36 HG1 PRO 36 -13.447 6.303 -4.688 247 2HG PRO 36 HG2 PRO 36 -13.024 7.835 -5.463 248 1HD PRO 36 HD2 PRO 36 -11.765 5.296 -5.853 249 2HD PRO 36 HD1 PRO 36 -11.270 6.860 -6.528 250 H TYR 37 H TYR 37 -11.347 7.581 -1.076 251 HA TYR 37 HA TYR 37 -11.171 6.455 0.968 252 1HB TYR 37 HB1 TYR 37 -10.910 4.308 -1.036 253 2HB TYR 37 HB2 TYR 37 -10.163 3.947 0.519 254 HD1 TYR 37 HD1 TYR 37 -11.540 4.207 2.635 255 HD2 TYR 37 HD2 TYR 37 -13.273 4.313 -1.293 256 HE1 TYR 37 HE1 TYR 37 -13.779 3.769 3.611 257 HE2 TYR 37 HE2 TYR 37 -15.510 3.874 -0.319 258 HH TYR 37 HH TYR 37 -15.926 2.950 2.992 259 H SER 38 H SER 38 -9.143 8.150 0.376 260 HA SER 38 HA SER 38 -6.920 7.015 1.874 261 1HB SER 38 HB1 SER 38 -6.366 7.904 -0.968 262 2HB SER 38 HB2 SER 38 -5.211 7.234 0.181 263 HG SER 38 HG SER 38 -5.776 5.385 -0.628 264 H CYS 39 H CYS 39 -5.512 9.374 0.000 265 HA CYS 39 HA CYS 39 -5.432 11.333 1.982 266 1HB CYS 39 HB1 CYS 39 -5.446 12.981 -0.177 267 2HB CYS 39 HB2 CYS 39 -4.032 12.090 0.364 268 H ARG 40 H ARG 40 -8.143 10.502 -0.007 269 HA ARG 40 HA ARG 40 -10.346 11.286 0.036 270 1HB ARG 40 HB1 ARG 40 -9.255 12.619 2.519 271 2HB ARG 40 HB2 ARG 40 -10.906 12.894 1.973 272 1HG ARG 40 HG1 ARG 40 -9.956 10.068 2.149 273 2HG ARG 40 HG2 ARG 40 -10.313 10.912 3.657 274 1HD ARG 40 HD1 ARG 40 -12.468 11.609 2.100 275 2HD ARG 40 HD2 ARG 40 -12.150 9.961 1.561 276 HE ARG 40 HE ARG 40 -12.067 9.784 4.326 277 1HH1 ARG 40 HH2 ARG 40 -14.279 10.992 1.964 278 2HH1 ARG 40 HH2 ARG 40 -15.684 10.641 2.913 279 1HH2 ARG 40 HH1 ARG 40 -13.889 9.321 5.569 280 2HH2 ARG 40 HH1 ARG 40 -15.464 9.694 4.952 281 H ALA 41 H ALA 41 -7.877 12.846 -1.095 282 HA ALA 41 HA ALA 41 -9.401 15.367 -1.624 283 1HB ALA 41 HB1 ALA 41 -6.901 15.172 -0.441 284 2HB ALA 41 HB2 ALA 41 -6.515 15.482 -2.134 285 3HB ALA 41 HB3 ALA 41 -7.542 16.606 -1.245 286 H GLY 42 H GLY 42 -7.414 16.109 -3.683 287 1HA GLY 42 HA1 GLY 42 -8.080 14.035 -5.736 288 2HA GLY 42 HA2 GLY 42 -8.205 15.761 -6.079 289 H ALA 43 H ALA 43 -5.653 13.990 -4.319 290 HA ALA 43 HA ALA 43 -3.725 15.090 -6.323 291 1HB ALA 43 HB2 ALA 43 -3.266 14.336 -3.421 292 2HB ALA 43 HB3 ALA 43 -2.035 14.960 -4.520 293 3HB ALA 43 HB1 ALA 43 -3.396 15.979 -4.050 294 H CYS 44 H CYS 44 -4.885 12.189 -4.746 295 HA CYS 44 HA CYS 44 -3.791 10.473 -6.694 296 1HB CYS 44 HB1 CYS 44 -1.691 9.951 -6.039 297 2HB CYS 44 HB2 CYS 44 -1.764 11.465 -5.165 298 H SER 45 H SER 45 -4.045 8.065 -5.991 299 HA SER 45 HA SER 45 -5.884 7.743 -3.662 300 1HB SER 45 HB1 SER 45 -7.039 6.446 -5.944 301 2HB SER 45 HB2 SER 45 -7.742 7.665 -4.885 302 HG SER 45 HG SER 45 -6.961 9.245 -6.176 303 H THR 46 H THR 46 -3.265 6.534 -4.003 304 HA THR 46 HA THR 46 -3.785 3.801 -4.995 305 HB THR 46 HB THR 46 -1.180 3.891 -4.008 306 HG1 THR 46 HG1 THR 46 -0.419 5.843 -4.584 307 1HG2 THR 46 HG2 THR 46 -2.436 4.280 -6.726 308 2HG2 THR 46 HG2 THR 46 -0.687 4.213 -6.509 309 3HG2 THR 46 HG2 THR 46 -1.684 2.827 -6.068 310 H CYS 47 H CYS 47 -4.160 5.071 -1.824 311 HA CYS 47 HA CYS 47 -3.422 2.356 -0.771 312 1HB CYS 47 HB1 CYS 47 -2.879 3.481 1.412 313 2HB CYS 47 HB2 CYS 47 -1.806 3.914 0.086 314 H ALA 48 H ALA 48 -5.844 2.062 -1.371 315 HA ALA 48 HA ALA 48 -7.482 2.856 1.009 316 1HB ALA 48 HB3 ALA 48 -8.107 2.698 -1.895 317 2HB ALA 48 HB1 ALA 48 -9.364 2.144 -0.790 318 3HB ALA 48 HB2 ALA 48 -8.742 3.790 -0.667 319 H GLY 49 H GLY 49 -5.964 0.686 1.497 320 1HA GLY 49 HA1 GLY 49 -7.933 -1.503 1.576 321 2HA GLY 49 HA2 GLY 49 -6.474 -1.850 0.661 322 H LYS 50 H LYS 50 -6.869 -3.494 2.800 323 HA LYS 50 HA LYS 50 -5.753 -2.442 5.266 324 1HB LYS 50 HB1 LYS 50 -6.762 -4.969 4.328 325 2HB LYS 50 HB2 LYS 50 -5.186 -5.222 5.079 326 1HG LYS 50 HG1 LYS 50 -7.607 -3.884 6.310 327 2HG LYS 50 HG2 LYS 50 -6.835 -5.382 6.830 328 1HD LYS 50 HD1 LYS 50 -4.852 -3.310 6.740 329 2HD LYS 50 HD2 LYS 50 -6.234 -2.732 7.671 330 1HE LYS 50 HE1 LYS 50 -4.702 -3.883 9.172 331 2HE LYS 50 HE2 LYS 50 -6.169 -4.847 9.001 332 1HZ LYS 50 HZ2 LYS 50 -4.346 -5.539 6.969 333 2HZ LYS 50 HZ3 LYS 50 -3.554 -5.621 8.469 334 3HZ LYS 50 HZ1 LYS 50 -4.972 -6.515 8.211 335 H ILE 51 H ILE 51 -3.603 -1.963 5.598 336 HA ILE 51 HA ILE 51 -1.311 -1.836 5.189 337 HB ILE 51 HB ILE 51 -1.794 -4.580 3.980 338 1HG1 ILE 51 HG1 ILE 51 -0.687 -4.070 6.730 339 2HG1 ILE 51 HG1 ILE 51 -2.432 -4.081 6.476 340 1HG2 ILE 51 HG2 ILE 51 0.415 -3.128 3.626 341 2HG2 ILE 51 HG2 ILE 51 0.778 -3.723 5.246 342 3HG2 ILE 51 HG2 ILE 51 0.505 -4.863 3.928 343 1HD1 ILE 51 HD1 ILE 51 -1.732 -6.332 5.122 344 2HD1 ILE 51 HD1 ILE 51 -0.495 -6.321 6.381 345 3HD1 ILE 51 HD1 ILE 51 -2.203 -6.327 6.822 346 H THR 52 H THR 52 -1.949 -0.151 3.671 347 HA THR 52 HA THR 52 -2.689 -0.698 0.973 348 HB THR 52 HB THR 52 -2.378 1.678 0.611 349 HG1 THR 52 HG1 THR 52 -1.200 1.739 3.180 350 1HG2 THR 52 HG2 THR 52 -4.086 0.537 2.404 351 2HG2 THR 52 HG2 THR 52 -3.286 1.734 3.422 352 3HG2 THR 52 HG2 THR 52 -4.127 2.241 1.960 353 H ALA 53 H ALA 53 -0.047 -1.956 1.866 354 HA ALA 53 HA ALA 53 1.906 -2.542 0.744 355 1HB ALA 53 HB2 ALA 53 0.063 -1.652 -1.214 356 2HB ALA 53 HB3 ALA 53 1.633 -0.958 -1.626 357 3HB ALA 53 HB1 ALA 53 1.461 -2.704 -1.441 358 H GLY 54 H GLY 54 3.526 -1.586 1.849 359 1HA GLY 54 HA1 GLY 54 4.004 1.154 2.272 360 2HA GLY 54 HA2 GLY 54 5.260 -0.079 2.312 361 H SER 55 H SER 55 6.660 1.579 1.363 362 HA SER 55 HA SER 55 6.973 1.286 -1.458 363 1HB SER 55 HB1 SER 55 6.407 3.552 -2.210 364 2HB SER 55 HB2 SER 55 4.990 2.824 -1.456 365 HG SER 55 HG SER 55 6.069 3.892 0.530 366 H VAL 56 H VAL 56 8.519 3.468 -2.130 367 HA VAL 56 HA VAL 56 10.664 3.244 -0.129 368 HB VAL 56 HB VAL 56 10.668 3.005 -2.905 369 1HG1 VAL 56 HG1 VAL 56 10.752 5.582 -2.877 370 2HG1 VAL 56 HG1 VAL 56 12.375 5.395 -2.215 371 3HG1 VAL 56 HG1 VAL 56 11.993 4.746 -3.810 372 1HG2 VAL 56 HG2 VAL 56 12.540 2.880 -0.663 373 2HG2 VAL 56 HG2 VAL 56 12.394 1.820 -2.065 374 3HG2 VAL 56 HG2 VAL 56 13.322 3.315 -2.183 375 H ASP 57 H ASP 57 11.829 5.045 0.641 376 HA ASP 57 HA ASP 57 11.814 7.685 -0.025 377 1HB ASP 57 HB1 ASP 57 9.397 7.833 0.019 378 2HB ASP 57 HB2 ASP 57 9.352 7.144 1.632 379 H GLN 58 H GLN 58 10.724 6.235 3.087 380 HA GLN 58 HA GLN 58 11.776 6.287 5.188 381 1HB GLN 58 HB1 GLN 58 14.264 6.388 3.450 382 2HB GLN 58 HB2 GLN 58 14.235 6.004 5.171 383 1HG GLN 58 HG1 GLN 58 12.377 4.250 4.243 384 2HG GLN 58 HG2 GLN 58 13.459 4.336 2.852 385 1HE2 GLN 58 HE2 GLN 58 13.627 1.907 3.885 386 2HE2 GLN 58 HE2 GLN 58 14.951 1.702 4.927 387 H SER 59 H SER 59 10.784 8.570 5.205 388 HA SER 59 HA SER 59 13.005 10.526 5.585 389 1HB SER 59 HB1 SER 59 10.338 11.191 4.313 390 2HB SER 59 HB2 SER 59 11.704 12.281 4.534 391 HG SER 59 HG SER 59 12.807 10.418 3.282 392 H ASP 60 H ASP 60 10.584 8.863 7.046 393 HA ASP 60 HA ASP 60 9.245 9.253 8.949 394 1HB ASP 60 HB1 ASP 60 11.880 9.857 9.490 395 2HB ASP 60 HB2 ASP 60 11.050 11.327 10.002 396 H GLN 61 H GLN 61 8.465 10.815 6.717 397 HA GLN 61 HA GLN 61 7.019 12.943 8.070 398 1HB GLN 61 HB1 GLN 61 7.971 14.774 6.600 399 2HB GLN 61 HB2 GLN 61 9.094 14.150 7.801 400 1HG GLN 61 HG1 GLN 61 10.429 14.127 5.896 401 2HG GLN 61 HG2 GLN 61 9.783 12.486 5.881 402 1HE2 GLN 61 HE2 GLN 61 8.088 12.933 2.831 403 2HE2 GLN 61 HE2 GLN 61 8.600 11.866 4.047 404 H SER 62 H SER 62 6.775 14.379 5.380 405 HA SER 62 HA SER 62 5.627 14.125 3.338 406 1HB SER 62 HB1 SER 62 6.660 11.555 3.764 407 2HB SER 62 HB2 SER 62 4.932 11.307 3.526 408 HG SER 62 HG SER 62 5.789 11.364 1.512 409 H PHE 63 H PHE 63 3.344 12.739 2.755 410 HA PHE 63 HA PHE 63 1.533 13.653 4.932 411 1HB PHE 63 HB1 PHE 63 1.254 13.246 1.976 412 2HB PHE 63 HB2 PHE 63 -0.187 13.141 2.986 413 HD1 PHE 63 HD1 PHE 63 2.850 15.321 2.597 414 HD2 PHE 63 HD2 PHE 63 -1.368 15.105 3.380 415 HE1 PHE 63 HE1 PHE 63 2.744 17.796 2.706 416 HE2 PHE 63 HE2 PHE 63 -1.474 17.580 3.489 417 HZ PHE 63 HZ PHE 63 0.581 18.925 3.152 418 H LEU 64 H LEU 64 2.181 11.622 6.146 419 HA LEU 64 HA LEU 64 1.406 9.570 7.001 420 1HB LEU 64 HB1 LEU 64 -0.458 9.407 4.621 421 2HB LEU 64 HB2 LEU 64 -0.616 8.602 6.180 422 HG LEU 64 HG LEU 64 -0.886 11.561 5.609 423 1HD1 LEU 64 HD1 LEU 64 -2.742 9.509 5.579 424 2HD1 LEU 64 HD1 LEU 64 -2.904 10.158 7.211 425 3HD1 LEU 64 HD1 LEU 64 -3.116 11.216 5.817 426 1HD2 LEU 64 HD2 LEU 64 -0.724 10.083 8.253 427 2HD2 LEU 64 HD2 LEU 64 0.394 11.313 7.665 428 3HD2 LEU 64 HD2 LEU 64 -1.262 11.754 8.085 429 H ASP 65 H ASP 65 2.198 7.504 6.731 430 HA ASP 65 HA ASP 65 2.860 6.479 4.060 431 1HB ASP 65 HB1 ASP 65 5.137 6.618 5.998 432 2HB ASP 65 HB2 ASP 65 5.177 6.498 4.239 433 H ASP 66 H ASP 66 4.606 4.360 4.966 434 HA ASP 66 HA ASP 66 2.816 2.465 5.960 435 1HB ASP 66 HB1 ASP 66 5.816 2.704 6.222 436 2HB ASP 66 HB2 ASP 66 4.938 1.312 6.849 437 H ASP 67 H ASP 67 5.248 4.278 7.712 438 HA ASP 67 HA ASP 67 4.091 5.352 9.872 439 1HB ASP 67 HB1 ASP 67 3.889 2.381 10.091 440 2HB ASP 67 HB2 ASP 67 4.415 3.237 11.539 441 H GLN 68 H GLN 68 6.465 3.209 8.619 442 HA GLN 68 HA GLN 68 8.723 4.684 9.143 443 1HB GLN 68 HB1 GLN 68 9.640 3.403 11.215 444 2HB GLN 68 HB2 GLN 68 8.488 4.709 11.491 445 1HG GLN 68 HG1 GLN 68 8.076 2.505 12.755 446 2HG GLN 68 HG2 GLN 68 6.701 3.194 11.898 447 1HE2 GLN 68 HE2 GLN 68 6.304 0.350 9.869 448 2HE2 GLN 68 HE2 GLN 68 5.640 1.784 10.490 449 H ILE 69 H ILE 69 7.215 1.713 8.430 450 HA ILE 69 HA ILE 69 9.054 0.731 6.668 451 HB ILE 69 HB ILE 69 10.059 0.435 9.424 452 1HG1 ILE 69 HG1 ILE 69 11.103 1.454 7.237 453 2HG1 ILE 69 HG1 ILE 69 12.135 0.592 8.374 454 1HG2 ILE 69 HG2 ILE 69 9.743 -1.993 7.680 455 2HG2 ILE 69 HG2 ILE 69 11.165 -1.836 8.711 456 3HG2 ILE 69 HG2 ILE 69 9.553 -1.845 9.427 457 1HD1 ILE 69 HD1 ILE 69 10.879 -0.609 5.885 458 2HD1 ILE 69 HD1 ILE 69 12.570 -0.134 6.050 459 3HD1 ILE 69 HD1 ILE 69 11.928 -1.459 7.020 460 H GLU 70 H GLU 70 7.105 -0.089 5.828 461 HA GLU 70 HA GLU 70 5.646 -1.884 5.398 462 1HB GLU 70 HB1 GLU 70 7.572 -3.291 6.245 463 2HB GLU 70 HB2 GLU 70 6.824 -3.228 7.840 464 1HG GLU 70 HG1 GLU 70 4.718 -3.929 6.174 465 2HG GLU 70 HG2 GLU 70 6.084 -4.831 5.514 466 H ALA 71 H ALA 71 4.089 -0.192 6.158 467 HA ALA 71 HA ALA 71 2.347 -1.342 8.148 468 1HB ALA 71 HB1 ALA 71 3.915 1.126 8.728 469 2HB ALA 71 HB2 ALA 71 2.246 1.043 9.297 470 3HB ALA 71 HB3 ALA 71 3.417 -0.164 9.823 471 H GLY 72 H GLY 72 1.389 -1.336 5.839 472 1HA GLY 72 HA1 GLY 72 0.626 0.959 4.467 473 2HA GLY 72 HA2 GLY 72 -0.316 -0.523 4.460 474 H TYR 73 H TYR 73 -1.003 -0.668 7.129 475 HA TYR 73 HA TYR 73 -3.168 0.007 8.052 476 1HB TYR 73 HB1 TYR 73 -0.689 0.773 9.170 477 2HB TYR 73 HB2 TYR 73 -1.803 2.104 9.432 478 HD1 TYR 73 HD2 TYR 73 -1.529 -1.607 9.738 479 HD2 TYR 73 HD1 TYR 73 -3.415 1.985 11.147 480 HE1 TYR 73 HE2 TYR 73 -2.630 -2.896 11.548 481 HE2 TYR 73 HE1 TYR 73 -4.519 0.696 12.957 482 HH TYR 73 HH TYR 73 -5.006 -2.370 12.993 483 H VAL 74 H VAL 74 -1.520 3.159 7.911 484 HA VAL 74 HA VAL 74 -4.070 4.389 7.081 485 HB VAL 74 HB VAL 74 -1.525 5.944 7.411 486 1HG1 VAL 74 HG1 VAL 74 -4.199 6.570 7.020 487 2HG1 VAL 74 HG1 VAL 74 -3.990 6.785 8.758 488 3HG1 VAL 74 HG1 VAL 74 -2.968 7.677 7.630 489 1HG2 VAL 74 HG2 VAL 74 -3.028 4.439 9.540 490 2HG2 VAL 74 HG2 VAL 74 -1.287 4.651 9.353 491 3HG2 VAL 74 HG2 VAL 74 -2.281 5.988 9.930 492 H LEU 75 H LEU 75 -2.379 6.600 5.747 493 HA LEU 75 HA LEU 75 -2.547 5.442 3.054 494 1HB LEU 75 HB1 LEU 75 -1.899 8.219 4.075 495 2HB LEU 75 HB2 LEU 75 -1.899 7.797 2.363 496 HG LEU 75 HG LEU 75 -4.260 7.109 2.522 497 1HD1 LEU 75 HD1 LEU 75 -3.834 7.820 5.426 498 2HD1 LEU 75 HD1 LEU 75 -5.443 7.830 4.704 499 3HD1 LEU 75 HD1 LEU 75 -4.506 6.337 4.748 500 1HD2 LEU 75 HD2 LEU 75 -3.702 9.466 1.990 501 2HD2 LEU 75 HD2 LEU 75 -5.220 9.349 2.880 502 3HD2 LEU 75 HD2 LEU 75 -3.748 9.856 3.708 503 H THR 76 H THR 76 -0.776 3.982 2.947 504 HA THR 76 HA THR 76 1.908 5.082 3.522 505 HB THR 76 HB THR 76 1.004 2.736 4.230 506 HG1 THR 76 HG1 THR 76 3.509 3.449 3.197 507 1HG2 THR 76 HG2 THR 76 0.765 2.443 1.498 508 2HG2 THR 76 HG2 THR 76 2.306 1.661 1.833 509 3HG2 THR 76 HG2 THR 76 0.847 1.112 2.650 510 H CYS 77 H CYS 77 -0.008 5.253 0.874 511 HA CYS 77 HA CYS 77 2.022 4.391 -1.069 512 1HB CYS 77 HB1 CYS 77 0.402 4.564 -2.701 513 2HB CYS 77 HB2 CYS 77 -0.617 4.306 -1.293 514 H VAL 78 H VAL 78 2.348 6.747 0.878 515 HA VAL 78 HA VAL 78 2.824 8.903 -1.116 516 HB VAL 78 HB VAL 78 3.104 9.136 1.880 517 1HG1 VAL 78 HG1 VAL 78 3.019 10.956 -0.474 518 2HG1 VAL 78 HG1 VAL 78 2.184 11.506 0.979 519 3HG1 VAL 78 HG1 VAL 78 3.903 11.120 1.043 520 1HG2 VAL 78 HG2 VAL 78 0.845 8.207 1.124 521 2HG2 VAL 78 HG2 VAL 78 0.787 9.719 2.026 522 3HG2 VAL 78 HG2 VAL 78 0.609 9.733 0.273 523 H ALA 79 H ALA 79 4.552 6.389 -0.490 524 HA ALA 79 HA ALA 79 6.863 6.055 -0.842 525 1HB ALA 79 HB1 ALA 79 6.630 8.634 -1.588 526 2HB ALA 79 HB2 ALA 79 7.605 8.840 -0.133 527 3HB ALA 79 HB3 ALA 79 8.186 7.816 -1.447 528 H TYR 80 H TYR 80 7.983 5.030 0.722 529 HA TYR 80 HA TYR 80 8.840 6.325 3.150 530 1HB TYR 80 HB1 TYR 80 6.275 5.199 3.239 531 2HB TYR 80 HB2 TYR 80 7.311 3.998 4.003 532 HD1 TYR 80 HD2 TYR 80 7.798 7.690 3.902 533 HD2 TYR 80 HD1 TYR 80 6.789 4.294 6.330 534 HE1 TYR 80 HE2 TYR 80 7.896 9.111 5.928 535 HE2 TYR 80 HE1 TYR 80 6.889 5.721 8.352 536 HH TYR 80 HH TYR 80 6.627 8.791 8.458 537 HA PRO 81 HA PRO 81 11.658 2.903 3.040 538 1HB PRO 81 HB1 PRO 81 11.060 1.363 5.372 539 2HB PRO 81 HB2 PRO 81 12.301 2.610 5.216 540 1HG PRO 81 HG1 PRO 81 9.870 2.760 6.731 541 2HG PRO 81 HG2 PRO 81 11.083 4.028 6.517 542 1HD PRO 81 HD2 PRO 81 8.447 3.813 5.316 543 2HD PRO 81 HD1 PRO 81 9.576 5.181 5.249 544 H THR 82 H THR 82 10.836 1.613 1.247 545 HA THR 82 HA THR 82 8.464 0.016 1.617 546 HB THR 82 HB THR 82 8.720 0.492 -0.622 547 HG1 THR 82 HG1 THR 82 8.479 -1.702 -0.477 548 1HG2 THR 82 HG2 THR 82 11.588 0.445 0.048 549 2HG2 THR 82 HG2 THR 82 11.204 -0.123 -1.574 550 3HG2 THR 82 HG2 THR 82 10.709 1.490 -1.068 551 H SER 83 H SER 83 11.254 -1.573 0.243 552 HA SER 83 HA SER 83 12.488 -3.434 0.996 553 1HB SER 83 HB1 SER 83 10.864 -3.497 3.530 554 2HB SER 83 HB2 SER 83 12.520 -4.037 3.266 555 HG SER 83 HG SER 83 11.982 -1.860 4.337 556 H ASP 84 H ASP 84 9.153 -3.071 0.595 557 HA ASP 84 HA ASP 84 8.458 -5.297 -0.744 558 1HB ASP 84 HB1 ASP 84 7.627 -6.948 1.012 559 2HB ASP 84 HB2 ASP 84 9.378 -6.871 0.839 560 H CYS 85 H CYS 85 6.186 -5.392 -1.004 561 HA CYS 85 HA CYS 85 4.731 -3.409 0.614 562 1HB CYS 85 HB1 CYS 85 4.724 -4.081 -2.201 563 2HB CYS 85 HB2 CYS 85 3.093 -4.115 -1.539 564 HG CYS 85 HG CYS 85 4.946 -1.625 -1.161 565 H THR 86 H THR 86 2.096 -4.340 -0.022 566 HA THR 86 HA THR 86 1.336 -6.937 0.418 567 HB THR 86 HB THR 86 1.028 -6.471 3.116 568 HG1 THR 86 HG1 THR 86 2.414 -4.892 3.440 569 1HG2 THR 86 HG2 THR 86 2.034 -8.447 1.597 570 2HG2 THR 86 HG2 THR 86 3.531 -7.863 2.325 571 3HG2 THR 86 HG2 THR 86 2.207 -8.415 3.351 572 H ILE 87 H ILE 87 -0.850 -6.622 0.013 573 HA ILE 87 HA ILE 87 -2.348 -4.710 1.599 574 HB ILE 87 HB ILE 87 -1.490 -2.959 0.323 575 1HG1 ILE 87 HG1 ILE 87 -3.097 -2.529 -1.651 576 2HG1 ILE 87 HG1 ILE 87 -3.894 -4.007 -1.153 577 1HG2 ILE 87 HG2 ILE 87 -0.086 -4.390 -1.067 578 2HG2 ILE 87 HG2 ILE 87 -1.485 -4.805 -2.058 579 3HG2 ILE 87 HG2 ILE 87 -0.883 -3.147 -2.033 580 1HD1 ILE 87 HD1 ILE 87 -3.495 -2.458 1.186 581 2HD1 ILE 87 HD1 ILE 87 -4.156 -1.386 -0.046 582 3HD1 ILE 87 HD1 ILE 87 -5.016 -2.857 0.401 583 H GLU 88 H GLU 88 -4.561 -4.545 0.961 584 HA GLU 88 HA GLU 88 -6.490 -5.192 -0.308 585 1HB GLU 88 HB1 GLU 88 -4.723 -6.719 -1.620 586 2HB GLU 88 HB2 GLU 88 -5.523 -7.965 -0.669 587 1HG GLU 88 HG1 GLU 88 -7.515 -7.635 -1.737 588 2HG GLU 88 HG2 GLU 88 -7.225 -5.924 -1.993 589 H THR 89 H THR 89 -6.966 -8.288 0.334 590 HA THR 89 HA THR 89 -7.966 -7.652 3.035 591 HB THR 89 HB THR 89 -9.356 -8.869 1.331 592 HG1 THR 89 HG1 THR 89 -9.665 -10.710 3.031 593 1HG2 THR 89 HG2 THR 89 -7.231 -10.319 0.721 594 2HG2 THR 89 HG2 THR 89 -7.826 -11.354 2.020 595 3HG2 THR 89 HG2 THR 89 -8.843 -11.026 0.622 596 H HIS 90 H HIS 90 -5.576 -7.496 3.693 597 HA HIS 90 HA HIS 90 -4.094 -9.980 3.984 598 1HB HIS 90 HB1 HIS 90 -3.007 -7.735 3.846 599 2HB HIS 90 HB2 HIS 90 -3.704 -7.335 5.415 600 HD1 HIS 90 HD1 HIS 90 -2.734 -8.534 7.503 601 HD2 HIS 90 HD2 HIS 90 -0.859 -9.606 3.938 602 HE1 HIS 90 HE1 HIS 90 -0.627 -9.784 8.148 603 H LYS 91 H LYS 91 -5.942 -7.892 6.219 604 HA LYS 91 HA LYS 91 -6.918 -10.106 7.751 605 1HB LYS 91 HB1 LYS 91 -4.502 -10.171 8.438 606 2HB LYS 91 HB2 LYS 91 -4.691 -8.543 9.092 607 1HG LYS 91 HG1 LYS 91 -4.975 -10.224 10.867 608 2HG LYS 91 HG2 LYS 91 -6.485 -9.358 10.586 609 1HD LYS 91 HD1 LYS 91 -7.545 -11.207 9.784 610 2HD LYS 91 HD2 LYS 91 -6.114 -11.770 8.920 611 1HE LYS 91 HE1 LYS 91 -5.337 -12.980 10.709 612 2HE LYS 91 HE2 LYS 91 -5.987 -11.845 11.891 613 1HZ LYS 91 HZ3 LYS 91 -7.949 -13.269 10.299 614 2HZ LYS 91 HZ1 LYS 91 -7.061 -14.227 11.381 615 3HZ LYS 91 HZ2 LYS 91 -7.954 -12.899 11.958 616 H GLU 92 H GLU 92 -8.843 -8.867 7.557 617 HA GLU 92 HA GLU 92 -8.858 -6.203 8.880 618 1HB GLU 92 HB1 GLU 92 -11.086 -7.575 7.346 619 2HB GLU 92 HB2 GLU 92 -11.028 -5.883 7.840 620 1HG GLU 92 HG1 GLU 92 -9.965 -5.375 5.927 621 2HG GLU 92 HG2 GLU 92 -8.628 -6.420 6.410 622 H GLU 93 H GLU 93 -8.940 -9.158 10.015 623 HA GLU 93 HA GLU 93 -9.730 -9.969 12.086 624 1HB GLU 93 HB1 GLU 93 -10.259 -7.217 12.242 625 2HB GLU 93 HB2 GLU 93 -11.794 -7.998 12.626 626 1HG GLU 93 HG1 GLU 93 -11.009 -8.853 14.583 627 2HG GLU 93 HG2 GLU 93 -9.439 -9.253 13.886 628 H ASP 94 H ASP 94 -11.454 -9.475 9.287 629 HA ASP 94 HA ASP 94 -13.456 -11.439 10.103 630 1HB ASP 94 HB1 ASP 94 -14.052 -8.685 9.889 631 2HB ASP 94 HB2 ASP 94 -14.752 -9.462 8.469 632 H LEU 95 H LEU 95 -12.725 -9.283 7.367 633 HA LEU 95 HA LEU 95 -11.581 -11.133 5.626 634 1HB LEU 95 HB1 LEU 95 -13.490 -12.568 5.756 635 2HB LEU 95 HB2 LEU 95 -14.604 -11.212 5.579 636 HG LEU 95 HG LEU 95 -13.634 -10.817 3.286 637 1HD1 LEU 95 HD1 LEU 95 -12.003 -13.135 4.188 638 2HD1 LEU 95 HD1 LEU 95 -12.553 -13.170 2.512 639 3HD1 LEU 95 HD1 LEU 95 -11.578 -11.819 3.092 640 1HD2 LEU 95 HD2 LEU 95 -14.923 -13.485 3.926 641 2HD2 LEU 95 HD2 LEU 95 -15.731 -11.995 3.441 642 3HD2 LEU 95 HD2 LEU 95 -14.732 -12.874 2.283 643 H TYR 96 H TYR 96 -13.957 -8.541 5.908 644 HA TYR 96 HA TYR 96 -12.524 -7.067 3.826 645 1HB TYR 96 HB1 TYR 96 -14.221 -8.095 2.492 646 2HB TYR 96 HB2 TYR 96 -15.450 -7.789 3.719 647 HD1 TYR 96 HD1 TYR 96 -16.336 -5.528 4.082 648 HD2 TYR 96 HD2 TYR 96 -13.474 -6.355 0.991 649 HE1 TYR 96 HE1 TYR 96 -16.864 -3.358 3.016 650 HE2 TYR 96 HE2 TYR 96 -13.998 -4.185 -0.077 651 HH TYR 96 HH TYR 96 -14.935 -2.027 0.499 No H/Q in entry = 651 Start of MODEL 4 Raw file had 657 H/Q atoms No H/Q in entry = 651 Start of MODEL 5 Raw file had 657 H/Q atoms Start of MODEL 6 Raw file had 657 H/Q atoms
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