NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
10453 | 1prv | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 466 H/Q atoms Start of MODEL 1 1 1H MET 1 3H MET 1 -3.635 18.529 -3.050 2 2H MET 1 2H MET 1 -4.473 18.229 -1.659 3 3H MET 1 1H MET 1 -3.970 19.762 -2.008 4 HA MET 1 HA MET 1 -2.572 18.868 -0.341 5 1HB MET 1 2HB MET 1 -3.004 16.485 -0.937 6 2HB MET 1 1HB MET 1 -1.998 16.687 -2.390 7 1HG MET 1 2HG MET 1 -0.036 17.138 -1.063 8 2HG MET 1 1HG MET 1 -0.996 17.274 0.419 9 1HE MET 1 1HE MET 1 0.467 14.962 -2.328 10 2HE MET 1 3HE MET 1 -0.078 13.340 -1.842 11 3HE MET 1 2HE MET 1 -1.253 14.523 -2.458 12 H ALA 2 H ALA 2 -0.483 19.701 -0.235 13 HA ALA 2 HA ALA 2 1.065 20.148 -2.669 14 1HB ALA 2 1HB ALA 2 -0.557 22.026 -2.738 15 2HB ALA 2 3HB ALA 2 -0.070 22.499 -1.093 16 3HB ALA 2 2HB ALA 2 1.095 22.603 -2.432 17 H THR 3 H THR 3 3.200 21.234 -2.093 18 HA THR 3 HA THR 3 3.930 21.226 0.745 19 HB THR 3 HB THR 3 5.204 19.150 -1.095 20 HG1 THR 3 HG1 THR 3 3.093 19.023 0.754 21 1HG2 THR 3 1HG2 THR 3 5.411 19.695 1.900 22 2HG2 THR 3 2HG2 THR 3 6.183 18.340 1.044 23 3HG2 THR 3 3HG2 THR 3 6.677 20.011 0.690 24 H ILE 4 H ILE 4 5.579 20.727 -2.457 25 HA ILE 4 HA ILE 4 6.879 23.347 -2.209 26 HB ILE 4 HB ILE 4 8.135 21.338 -0.928 27 1HG1 ILE 4 1HG1 ILE 4 8.913 23.607 -0.827 28 2HG1 ILE 4 2HG1 ILE 4 10.285 22.596 -1.325 29 1HG2 ILE 4 3HG2 ILE 4 8.364 19.907 -2.914 30 2HG2 ILE 4 2HG2 ILE 4 9.252 21.192 -3.763 31 3HG2 ILE 4 1HG2 ILE 4 9.955 20.430 -2.322 32 1HD1 ILE 4 3HD1 ILE 4 9.749 23.232 -3.735 33 2HD1 ILE 4 2HD1 ILE 4 8.581 24.405 -3.088 34 3HD1 ILE 4 1HD1 ILE 4 10.306 24.569 -2.710 35 H LYS 5 H LYS 5 6.538 20.246 -3.948 36 HA LYS 5 HA LYS 5 7.689 20.934 -6.402 37 1HB LYS 5 1HB LYS 5 7.100 18.666 -5.922 38 2HB LYS 5 2HB LYS 5 5.403 19.092 -5.613 39 1HG LYS 5 1HG LYS 5 5.081 19.687 -7.971 40 2HG LYS 5 2HG LYS 5 6.796 19.363 -8.315 41 1HD LYS 5 2HD LYS 5 4.942 17.251 -7.140 42 2HD LYS 5 1HD LYS 5 5.102 17.497 -8.895 43 1HE LYS 5 2HE LYS 5 7.570 17.142 -8.692 44 2HE LYS 5 1HE LYS 5 7.362 16.811 -6.959 45 1HZ LYS 5 3HZ LYS 5 5.951 14.975 -7.543 46 2HZ LYS 5 1HZ LYS 5 6.152 15.278 -9.152 47 3HZ LYS 5 2HZ LYS 5 7.439 14.805 -8.235 48 H ASP 6 H ASP 6 4.411 21.575 -5.147 49 HA ASP 6 HA ASP 6 3.091 22.286 -7.486 50 1HB ASP 6 1HB ASP 6 2.733 23.781 -4.872 51 2HB ASP 6 2HB ASP 6 1.507 23.347 -6.078 52 H VAL 7 H VAL 7 4.572 24.683 -5.212 53 HA VAL 7 HA VAL 7 4.296 26.823 -7.108 54 HB VAL 7 HB VAL 7 5.942 26.590 -4.561 55 1HG1 VAL 7 1HG1 VAL 7 5.266 28.932 -6.369 56 2HG1 VAL 7 2HG1 VAL 7 5.734 29.143 -4.667 57 3HG1 VAL 7 3HG1 VAL 7 6.871 28.400 -5.813 58 1HG2 VAL 7 3HG2 VAL 7 3.449 26.309 -4.328 59 2HG2 VAL 7 2HG2 VAL 7 4.061 27.775 -3.535 60 3HG2 VAL 7 1HG2 VAL 7 3.240 27.893 -5.108 61 H ALA 8 H ALA 8 6.901 24.509 -6.358 62 HA ALA 8 HA ALA 8 9.015 25.936 -7.603 63 1HB ALA 8 3HB ALA 8 8.527 22.943 -7.320 64 2HB ALA 8 1HB ALA 8 10.072 23.685 -7.781 65 3HB ALA 8 2HB ALA 8 9.391 23.989 -6.169 66 H LYS 9 H LYS 9 6.563 23.667 -8.917 67 HA LYS 9 HA LYS 9 7.699 23.783 -11.609 68 1HB LYS 9 1HB LYS 9 5.172 22.584 -10.406 69 2HB LYS 9 2HB LYS 9 5.573 22.473 -12.134 70 1HG LYS 9 2HG LYS 9 7.638 21.647 -10.091 71 2HG LYS 9 1HG LYS 9 6.297 20.542 -10.467 72 1HD LYS 9 2HD LYS 9 6.867 20.564 -12.841 73 2HD LYS 9 1HD LYS 9 8.126 21.789 -12.570 74 1HE LYS 9 1HE LYS 9 8.124 19.031 -11.268 75 2HE LYS 9 2HE LYS 9 8.992 19.418 -12.768 76 1HZ LYS 9 3HZ LYS 9 10.173 21.126 -11.526 77 2HZ LYS 9 1HZ LYS 9 9.435 20.635 -10.134 78 3HZ LYS 9 2HZ LYS 9 10.447 19.609 -10.932 79 H ARG 10 H ARG 10 5.118 25.415 -9.773 80 HA ARG 10 HA ARG 10 3.813 26.486 -12.128 81 1HB ARG 10 1HB ARG 10 2.764 26.047 -9.845 82 2HB ARG 10 2HB ARG 10 3.635 27.480 -9.259 83 1HG ARG 10 1HG ARG 10 1.846 28.681 -9.966 84 2HG ARG 10 2HG ARG 10 2.433 28.387 -11.618 85 1HD ARG 10 2HD ARG 10 0.522 26.572 -10.082 86 2HD ARG 10 1HD ARG 10 0.034 27.751 -11.320 87 HE ARG 10 HE ARG 10 1.942 26.179 -12.576 88 1HH1 ARG 10 1HH2 ARG 10 -1.161 25.644 -10.958 89 2HH1 ARG 10 2HH2 ARG 10 -1.548 24.208 -11.876 90 1HH2 ARG 10 2HH1 ARG 10 1.433 24.279 -13.780 91 2HH2 ARG 10 1HH1 ARG 10 -0.079 23.445 -13.505 92 H ALA 11 H ALA 11 6.069 27.828 -9.652 93 HA ALA 11 HA ALA 11 6.098 30.434 -10.956 94 1HB ALA 11 3HB ALA 11 6.272 30.168 -8.498 95 2HB ALA 11 2HB ALA 11 7.808 29.295 -8.706 96 3HB ALA 11 1HB ALA 11 7.689 31.007 -9.173 97 H ASN 12 H ASN 12 8.460 27.728 -10.494 98 HA ASN 12 HA ASN 12 10.038 28.887 -12.752 99 1HB ASN 12 1HB ASN 12 11.147 27.352 -10.369 100 2HB ASN 12 2HB ASN 12 12.056 28.228 -11.620 101 1HD2 ASN 12 1HD2 ASN 12 10.660 30.158 -8.311 102 2HD2 ASN 12 2HD2 ASN 12 10.432 28.443 -8.566 103 H VAL 13 H VAL 13 11.840 26.484 -12.375 104 HA VAL 13 HA VAL 13 10.180 24.571 -13.925 105 HB VAL 13 HB VAL 13 13.208 24.868 -13.663 106 1HG1 VAL 13 3HG1 VAL 13 11.456 23.087 -15.417 107 2HG1 VAL 13 1HG1 VAL 13 13.209 23.300 -15.630 108 3HG1 VAL 13 2HG1 VAL 13 12.580 22.552 -14.146 109 1HG2 VAL 13 2HG2 VAL 13 11.255 25.635 -15.882 110 2HG2 VAL 13 3HG2 VAL 13 12.219 26.752 -14.885 111 3HG2 VAL 13 1HG2 VAL 13 13.027 25.663 -16.035 112 H SER 14 H SER 14 12.464 24.856 -11.162 113 HA SER 14 HA SER 14 11.186 22.556 -9.886 114 1HB SER 14 2HB SER 14 12.994 21.637 -11.460 115 2HB SER 14 1HB SER 14 14.180 22.455 -10.415 116 HG SER 14 HG SER 14 13.855 20.334 -9.717 117 H THR 15 H THR 15 12.511 22.100 -7.744 118 HA THR 15 HA THR 15 12.327 24.450 -6.169 119 HB THR 15 HB THR 15 13.865 21.906 -5.505 120 HG1 THR 15 HG1 THR 15 11.083 22.460 -5.335 121 1HG2 THR 15 3HG2 THR 15 12.354 23.988 -3.864 122 2HG2 THR 15 2HG2 THR 15 12.931 22.436 -3.210 123 3HG2 THR 15 1HG2 THR 15 14.097 23.636 -3.812 124 H THR 16 H THR 16 14.940 23.180 -8.126 125 HA THR 16 HA THR 16 17.213 24.150 -6.840 126 HB THR 16 HB THR 16 16.760 24.373 -9.837 127 HG1 THR 16 HG1 THR 16 17.332 22.100 -9.798 128 1HG2 THR 16 1HG2 THR 16 19.124 23.506 -8.109 129 2HG2 THR 16 3HG2 THR 16 19.114 23.602 -9.886 130 3HG2 THR 16 2HG2 THR 16 18.948 25.082 -8.915 131 H THR 17 H THR 17 15.019 25.905 -9.117 132 HA THR 17 HA THR 17 16.460 28.368 -9.012 133 HB THR 17 HB THR 17 13.490 28.020 -9.556 134 HG1 THR 17 HG1 THR 17 14.333 27.694 -11.760 135 1HG2 THR 17 1HG2 THR 17 15.650 29.906 -10.604 136 2HG2 THR 17 3HG2 THR 17 13.975 29.852 -11.200 137 3HG2 THR 17 2HG2 THR 17 14.305 30.334 -9.520 138 H VAL 18 H VAL 18 13.902 26.959 -6.964 139 HA VAL 18 HA VAL 18 13.234 29.404 -5.609 140 HB VAL 18 HB VAL 18 12.942 26.495 -4.730 141 1HG1 VAL 18 2HG1 VAL 18 11.651 29.073 -3.740 142 2HG1 VAL 18 1HG1 VAL 18 11.130 27.437 -3.272 143 3HG1 VAL 18 3HG1 VAL 18 12.750 28.017 -2.823 144 1HG2 VAL 18 1HG2 VAL 18 11.038 28.407 -6.156 145 2HG2 VAL 18 2HG2 VAL 18 11.784 26.949 -6.855 146 3HG2 VAL 18 3HG2 VAL 18 10.597 26.797 -5.539 147 H SER 19 H SER 19 15.496 26.688 -4.887 148 HA SER 19 HA SER 19 16.312 27.624 -2.342 149 1HB SER 19 1HB SER 19 18.120 26.059 -2.536 150 2HB SER 19 2HB SER 19 16.713 25.333 -3.348 151 HG SER 19 HG SER 19 17.601 26.141 -5.330 152 H HIS 20 H HIS 20 17.425 28.473 -5.642 153 HA HIS 20 HA HIS 20 19.825 29.773 -5.040 154 1HB HIS 20 2HB HIS 20 17.683 30.440 -7.083 155 2HB HIS 20 1HB HIS 20 19.274 31.214 -7.044 156 HD1 HIS 20 HD1 HIS 20 18.874 29.836 -9.605 157 HD2 HIS 20 HD2 HIS 20 20.114 27.738 -6.210 158 HE1 HIS 20 HE1 HIS 20 20.000 27.694 -10.394 159 H VAL 21 H VAL 21 16.487 30.911 -4.687 160 HA VAL 21 HA VAL 21 17.216 33.642 -4.088 161 HB VAL 21 HB VAL 21 14.661 32.060 -3.525 162 1HG1 VAL 21 2HG1 VAL 21 14.839 34.117 -2.153 163 2HG1 VAL 21 3HG1 VAL 21 15.171 35.061 -3.623 164 3HG1 VAL 21 1HG1 VAL 21 13.588 34.284 -3.403 165 1HG2 VAL 21 2HG2 VAL 21 15.498 33.856 -5.845 166 2HG2 VAL 21 3HG2 VAL 21 15.181 32.107 -5.916 167 3HG2 VAL 21 1HG2 VAL 21 13.850 33.238 -5.587 168 H ILE 22 H ILE 22 16.513 30.721 -2.142 169 HA ILE 22 HA ILE 22 16.457 32.084 0.384 170 HB ILE 22 HB ILE 22 16.980 29.156 -0.305 171 1HG1 ILE 22 2HG1 ILE 22 14.414 30.602 0.515 172 2HG1 ILE 22 1HG1 ILE 22 14.801 30.087 -1.140 173 1HG2 ILE 22 1HG2 ILE 22 17.718 29.808 1.995 174 2HG2 ILE 22 3HG2 ILE 22 16.095 30.465 2.311 175 3HG2 ILE 22 2HG2 ILE 22 16.316 28.722 2.030 176 1HD1 ILE 22 1HD1 ILE 22 15.075 27.717 -0.193 177 2HD1 ILE 22 3HD1 ILE 22 14.315 28.333 1.294 178 3HD1 ILE 22 2HD1 ILE 22 13.418 28.362 -0.240 179 H ASN 23 H ASN 23 18.985 29.988 -1.157 180 HA ASN 23 HA ASN 23 20.905 30.663 0.919 181 1HB ASN 23 2HB ASN 23 22.467 29.314 -0.470 182 2HB ASN 23 1HB ASN 23 20.955 28.466 -0.092 183 1HD2 ASN 23 1HD2 ASN 23 20.845 27.586 -3.514 184 2HD2 ASN 23 2HD2 ASN 23 21.103 27.044 -1.871 185 H LYS 24 H LYS 24 19.820 32.299 -1.889 186 HA LYS 24 HA LYS 24 20.587 34.126 -3.034 187 1HB LYS 24 2HB LYS 24 22.301 34.488 -0.537 188 2HB LYS 24 1HB LYS 24 21.984 35.730 -1.762 189 1HG LYS 24 1HG LYS 24 19.651 35.806 -1.238 190 2HG LYS 24 2HG LYS 24 19.737 34.324 -0.262 191 1HD LYS 24 2HD LYS 24 21.407 36.744 0.474 192 2HD LYS 24 1HD LYS 24 19.698 36.643 0.963 193 1HE LYS 24 1HE LYS 24 20.122 34.489 2.087 194 2HE LYS 24 2HE LYS 24 21.820 34.531 1.567 195 1HZ LYS 24 3HZ LYS 24 22.097 36.528 2.849 196 2HZ LYS 24 2HZ LYS 24 20.522 36.482 3.338 197 3HZ LYS 24 1HZ LYS 24 21.566 35.293 3.805 198 H THR 25 H THR 25 21.824 31.613 -3.667 199 HA THR 25 HA THR 25 24.708 32.123 -3.925 200 HB THR 25 HB THR 25 23.681 29.836 -3.527 201 HG1 THR 25 HG1 THR 25 25.785 30.157 -4.386 202 1HG2 THR 25 2HG2 THR 25 21.851 30.281 -5.328 203 2HG2 THR 25 1HG2 THR 25 23.102 29.835 -6.504 204 3HG2 THR 25 3HG2 THR 25 22.588 28.667 -5.268 205 H ARG 26 H ARG 26 21.763 32.299 -5.888 206 HA ARG 26 HA ARG 26 23.303 33.753 -7.979 207 1HB ARG 26 2HB ARG 26 21.334 31.462 -8.333 208 2HB ARG 26 1HB ARG 26 21.658 32.637 -9.629 209 1HG ARG 26 2HG ARG 26 24.027 32.072 -9.631 210 2HG ARG 26 1HG ARG 26 23.821 31.017 -8.217 211 1HD ARG 26 1HD ARG 26 22.227 29.613 -9.551 212 2HD ARG 26 2HD ARG 26 22.587 30.609 -10.974 213 HE ARG 26 HE ARG 26 24.246 28.519 -9.802 214 1HH1 ARG 26 2HH1 ARG 26 24.270 31.508 -11.713 215 2HH1 ARG 26 1HH1 ARG 26 25.769 31.132 -12.528 216 1HH2 ARG 26 2HH2 ARG 26 26.233 28.045 -10.870 217 2HH2 ARG 26 1HH2 ARG 26 26.895 29.165 -12.037 218 H PHE 27 H PHE 27 22.445 35.445 -6.424 219 HA PHE 27 HA PHE 27 19.684 35.942 -6.087 220 1HB PHE 27 1HB PHE 27 21.466 37.010 -4.773 221 2HB PHE 27 2HB PHE 27 22.040 37.863 -6.215 222 HD1 PHE 27 HD1 PHE 27 19.180 37.555 -3.831 223 HD2 PHE 27 HD2 PHE 27 21.018 39.900 -6.943 224 HE1 PHE 27 HE1 PHE 27 17.619 39.428 -3.350 225 HE2 PHE 27 HE2 PHE 27 19.454 41.767 -6.460 226 HZ PHE 27 HZ PHE 27 17.754 41.531 -4.663 227 H VAL 28 H VAL 28 18.241 36.129 -7.695 228 HA VAL 28 HA VAL 28 18.984 37.085 -10.334 229 HB VAL 28 HB VAL 28 16.195 36.604 -9.193 230 1HG1 VAL 28 1HG1 VAL 28 17.416 36.846 -11.952 231 2HG1 VAL 28 3HG1 VAL 28 15.977 35.834 -11.713 232 3HG1 VAL 28 2HG1 VAL 28 15.915 37.563 -11.319 233 1HG2 VAL 28 2HG2 VAL 28 18.236 34.646 -10.343 234 2HG2 VAL 28 3HG2 VAL 28 17.478 34.592 -8.734 235 3HG2 VAL 28 1HG2 VAL 28 16.503 34.277 -10.185 236 H ALA 29 H ALA 29 17.400 38.867 -11.318 237 HA ALA 29 HA ALA 29 17.972 41.289 -9.830 238 1HB ALA 29 1HB ALA 29 18.187 41.116 -12.289 239 2HB ALA 29 3HB ALA 29 16.434 40.835 -12.420 240 3HB ALA 29 2HB ALA 29 17.044 42.397 -11.820 241 H GLU 30 H GLU 30 16.361 39.938 -8.123 242 HA GLU 30 HA GLU 30 14.595 40.279 -6.742 243 1HB GLU 30 1HB GLU 30 13.949 42.694 -8.477 244 2HB GLU 30 2HB GLU 30 13.310 42.354 -6.856 245 1HG GLU 30 1HG GLU 30 15.644 42.364 -5.961 246 2HG GLU 30 2HG GLU 30 16.241 42.803 -7.577 247 H GLU 31 H GLU 31 13.834 40.272 -10.235 248 HA GLU 31 HA GLU 31 11.072 39.994 -10.183 249 1HB GLU 31 1HB GLU 31 13.168 38.679 -11.961 250 2HB GLU 31 2HB GLU 31 11.420 38.627 -12.292 251 1HG GLU 31 2HG GLU 31 11.324 41.072 -12.392 252 2HG GLU 31 1HG GLU 31 13.038 41.189 -11.942 253 H THR 32 H THR 32 13.411 37.236 -10.267 254 HA THR 32 HA THR 32 11.442 35.251 -9.801 255 HB THR 32 HB THR 32 14.412 35.178 -9.133 256 HG1 THR 32 HG1 THR 32 14.453 34.238 -11.277 257 1HG2 THR 32 2HG2 THR 32 12.353 33.003 -9.722 258 2HG2 THR 32 1HG2 THR 32 14.107 32.731 -9.584 259 3HG2 THR 32 3HG2 THR 32 13.181 33.287 -8.172 260 H ARG 33 H ARG 33 13.527 37.106 -7.523 261 HA ARG 33 HA ARG 33 12.958 35.635 -5.194 262 1HB ARG 33 1HB ARG 33 14.702 37.302 -5.212 263 2HB ARG 33 2HB ARG 33 13.546 38.591 -5.612 264 1HG ARG 33 1HG ARG 33 12.536 38.526 -3.471 265 2HG ARG 33 2HG ARG 33 13.217 36.925 -3.105 266 1HD ARG 33 1HD ARG 33 15.051 39.277 -3.609 267 2HD ARG 33 2HD ARG 33 14.284 39.059 -2.021 268 HE ARG 33 HE ARG 33 15.802 36.798 -3.228 269 1HH1 ARG 33 1HH2 ARG 33 15.908 39.523 -0.993 270 2HH1 ARG 33 2HH2 ARG 33 16.876 38.694 0.200 271 1HH2 ARG 33 1HH1 ARG 33 16.973 35.630 -1.571 272 2HH2 ARG 33 2HH1 ARG 33 17.560 36.510 -0.178 273 H ASN 34 H ASN 34 11.286 38.607 -6.419 274 HA ASN 34 HA ASN 34 9.271 38.613 -4.412 275 1HB ASN 34 1HB ASN 34 9.455 39.765 -7.216 276 2HB ASN 34 2HB ASN 34 8.024 40.002 -6.189 277 1HD2 ASN 34 1HD2 ASN 34 9.694 42.114 -3.792 278 2HD2 ASN 34 2HD2 ASN 34 8.436 40.908 -3.953 279 H ALA 35 H ALA 35 9.327 37.217 -7.738 280 HA ALA 35 HA ALA 35 6.652 36.338 -7.821 281 1HB ALA 35 3HB ALA 35 8.174 36.382 -9.761 282 2HB ALA 35 1HB ALA 35 9.137 35.069 -9.044 283 3HB ALA 35 2HB ALA 35 7.458 34.767 -9.549 284 H VAL 36 H VAL 36 9.578 34.703 -6.507 285 HA VAL 36 HA VAL 36 8.311 32.212 -5.956 286 HB VAL 36 HB VAL 36 10.797 33.630 -4.953 287 1HG1 VAL 36 1HG1 VAL 36 9.645 30.969 -4.014 288 2HG1 VAL 36 2HG1 VAL 36 11.360 31.411 -3.838 289 3HG1 VAL 36 3HG1 VAL 36 10.111 32.366 -3.012 290 1HG2 VAL 36 3HG2 VAL 36 10.640 32.565 -7.252 291 2HG2 VAL 36 2HG2 VAL 36 11.913 31.884 -6.214 292 3HG2 VAL 36 1HG2 VAL 36 10.384 31.003 -6.443 293 H TRP 37 H TRP 37 9.106 34.952 -3.700 294 HA TRP 37 HA TRP 37 7.800 33.815 -1.464 295 1HB TRP 37 1HB TRP 37 8.258 36.726 -2.180 296 2HB TRP 37 2HB TRP 37 7.797 36.132 -0.578 297 HD1 TRP 37 HD1 TRP 37 10.649 37.463 -2.018 298 HE1 TRP 37 HE1 TRP 37 12.882 36.550 -1.118 299 HE3 TRP 37 HE3 TRP 37 8.943 33.176 0.221 300 HZ2 TRP 37 HZ2 TRP 37 13.795 34.281 0.342 301 HZ3 TRP 37 HZ3 TRP 37 10.542 31.662 1.355 302 HH2 TRP 37 HH2 TRP 37 12.961 32.203 1.413 303 H ALA 38 H ALA 38 6.538 35.854 -4.114 304 HA ALA 38 HA ALA 38 3.979 36.334 -2.921 305 1HB ALA 38 1HB ALA 38 4.849 36.252 -5.842 306 2HB ALA 38 2HB ALA 38 3.313 36.923 -5.242 307 3HB ALA 38 3HB ALA 38 4.856 37.680 -4.779 308 H ALA 39 H ALA 39 5.073 33.940 -5.397 309 HA ALA 39 HA ALA 39 2.597 32.621 -5.698 310 1HB ALA 39 1HB ALA 39 4.515 32.393 -7.233 311 2HB ALA 39 2HB ALA 39 5.420 31.517 -5.976 312 3HB ALA 39 3HB ALA 39 3.943 30.806 -6.670 313 H ILE 40 H ILE 40 5.300 32.026 -3.396 314 HA ILE 40 HA ILE 40 4.440 29.585 -2.321 315 HB ILE 40 HB ILE 40 5.994 31.941 -1.233 316 1HG1 ILE 40 1HG1 ILE 40 6.795 29.024 -1.520 317 2HG1 ILE 40 2HG1 ILE 40 6.851 30.139 -2.900 318 1HG2 ILE 40 2HG2 ILE 40 5.117 29.445 0.289 319 2HG2 ILE 40 1HG2 ILE 40 6.484 30.464 0.788 320 3HG2 ILE 40 3HG2 ILE 40 4.845 31.142 0.748 321 1HD1 ILE 40 1HD1 ILE 40 8.303 30.530 -0.248 322 2HD1 ILE 40 2HD1 ILE 40 9.047 30.015 -1.777 323 3HD1 ILE 40 3HD1 ILE 40 8.350 31.642 -1.631 324 H LYS 41 H LYS 41 3.470 32.925 -1.381 325 HA LYS 41 HA LYS 41 1.710 31.927 0.719 326 1HB LYS 41 2HB LYS 41 2.139 34.679 -0.527 327 2HB LYS 41 1HB LYS 41 1.086 34.358 0.868 328 1HG LYS 41 2HG LYS 41 3.018 33.480 2.144 329 2HG LYS 41 1HG LYS 41 4.072 33.733 0.736 330 1HD LYS 41 2HD LYS 41 4.515 35.734 1.747 331 2HD LYS 41 1HD LYS 41 2.997 36.234 0.969 332 1HE LYS 41 1HE LYS 41 3.239 35.102 3.797 333 2HE LYS 41 2HE LYS 41 3.082 36.826 3.398 334 1HZ LYS 41 3HZ LYS 41 0.973 36.295 2.355 335 2HZ LYS 41 1HZ LYS 41 1.112 34.724 2.834 336 3HZ LYS 41 2HZ LYS 41 0.981 35.921 3.961 337 H GLU 42 H GLU 42 1.411 33.118 -2.638 338 HA GLU 42 HA GLU 42 -1.383 33.460 -2.690 339 1HB GLU 42 1HB GLU 42 0.241 34.242 -4.424 340 2HB GLU 42 2HB GLU 42 0.447 32.556 -4.950 341 1HG GLU 42 1HG GLU 42 -1.992 32.428 -5.437 342 2HG GLU 42 2HG GLU 42 -2.167 34.126 -4.944 343 H LEU 43 H LEU 43 0.562 30.625 -3.803 344 HA LEU 43 HA LEU 43 -1.767 28.966 -4.178 345 1HB LEU 43 1HB LEU 43 1.229 28.571 -4.171 346 2HB LEU 43 2HB LEU 43 0.171 27.151 -4.116 347 HG LEU 43 HG LEU 43 0.884 27.820 -6.442 348 1HD1 LEU 43 3HD1 LEU 43 -1.256 26.553 -5.885 349 2HD1 LEU 43 1HD1 LEU 43 -2.122 28.097 -6.050 350 3HD1 LEU 43 2HD1 LEU 43 -1.256 27.413 -7.441 351 1HD2 LEU 43 1HD2 LEU 43 0.785 30.306 -6.009 352 2HD2 LEU 43 3HD2 LEU 43 -0.050 29.789 -7.491 353 3HD2 LEU 43 2HD2 LEU 43 -0.990 30.188 -6.037 354 H HIS 44 H HIS 44 0.713 29.328 -1.617 355 HA HIS 44 HA HIS 44 0.773 28.682 0.559 356 1HB HIS 44 1HB HIS 44 -1.175 29.680 1.199 357 2HB HIS 44 2HB HIS 44 -2.174 28.783 0.051 358 HD1 HIS 44 HD1 HIS 44 -0.518 28.442 3.471 359 HD2 HIS 44 HD2 HIS 44 -3.277 26.419 1.057 360 HE1 HIS 44 HE1 HIS 44 -1.583 26.614 4.883 361 H TYR 45 H TYR 45 1.790 26.913 1.126 362 HA TYR 45 HA TYR 45 0.512 24.291 0.920 363 1HB TYR 45 1HB TYR 45 2.224 23.272 -0.453 364 2HB TYR 45 2HB TYR 45 1.368 24.535 -1.336 365 HD1 TYR 45 HD2 TYR 45 3.629 26.268 0.794 366 HD2 TYR 45 HD1 TYR 45 3.523 23.813 -2.756 367 HE1 TYR 45 HE2 TYR 45 5.805 27.193 0.083 368 HE2 TYR 45 HE1 TYR 45 5.689 24.768 -3.457 369 HH TYR 45 HH TYR 45 7.505 27.094 -1.456 370 H SER 46 H SER 46 1.078 25.598 3.198 371 HA SER 46 HA SER 46 3.612 25.471 4.316 372 1HB SER 46 2HB SER 46 1.489 26.429 5.317 373 2HB SER 46 1HB SER 46 1.041 24.767 5.772 374 HG SER 46 HG SER 46 2.137 25.550 7.495 375 HA PRO 47 HA PRO 47 4.312 21.044 4.073 376 1HB PRO 47 1HB PRO 47 6.718 21.203 5.607 377 2HB PRO 47 2HB PRO 47 6.566 21.143 3.828 378 1HG PRO 47 2HG PRO 47 7.257 23.421 5.538 379 2HG PRO 47 1HG PRO 47 7.326 23.291 3.758 380 1HD PRO 47 1HD PRO 47 5.398 24.714 5.333 381 2HD PRO 47 2HD PRO 47 5.392 24.471 3.560 382 H SER 48 H SER 48 4.294 23.040 6.999 383 HA SER 48 HA SER 48 3.054 20.819 8.487 384 1HB SER 48 1HB SER 48 5.537 22.294 9.476 385 2HB SER 48 2HB SER 48 4.579 21.116 10.407 386 HG SER 48 HG SER 48 5.109 19.923 8.159 387 H ALA 49 H ALA 49 1.538 21.563 9.935 388 HA ALA 49 HA ALA 49 0.103 23.013 10.955 389 1HB ALA 49 1HB ALA 49 2.183 23.798 12.110 390 2HB ALA 49 3HB ALA 49 2.377 25.038 10.852 391 3HB ALA 49 2HB ALA 49 0.956 25.071 11.916 392 H VAL 50 H VAL 50 -1.338 23.068 9.229 393 HA VAL 50 HA VAL 50 -1.006 24.699 6.913 394 HB VAL 50 HB VAL 50 -2.489 22.670 7.155 395 1HG1 VAL 50 3HG1 VAL 50 -3.467 23.371 9.384 396 2HG1 VAL 50 2HG1 VAL 50 -4.404 24.613 8.520 397 3HG1 VAL 50 1HG1 VAL 50 -4.678 22.891 8.174 398 1HG2 VAL 50 2HG2 VAL 50 -2.709 24.267 5.266 399 2HG2 VAL 50 3HG2 VAL 50 -4.276 23.561 5.719 400 3HG2 VAL 50 1HG2 VAL 50 -3.873 25.220 6.215 401 H ALA 51 H ALA 51 -2.311 25.338 10.155 402 HA ALA 51 HA ALA 51 -3.837 27.648 9.567 403 1HB ALA 51 2HB ALA 51 -2.284 26.866 12.070 404 2HB ALA 51 3HB ALA 51 -3.499 28.165 11.987 405 3HB ALA 51 1HB ALA 51 -3.981 26.475 11.705 406 H ARG 52 H ARG 52 -0.542 27.590 11.077 407 HA ARG 52 HA ARG 52 0.459 29.609 9.273 408 1HB ARG 52 1HB ARG 52 -1.116 30.746 11.113 409 2HB ARG 52 2HB ARG 52 0.316 30.543 12.142 410 1HG ARG 52 2HG ARG 52 1.655 31.673 10.251 411 2HG ARG 52 1HG ARG 52 0.087 32.072 9.514 412 1HD ARG 52 2HD ARG 52 -0.589 33.278 11.551 413 2HD ARG 52 1HD ARG 52 0.941 32.832 12.341 414 HE ARG 52 HE ARG 52 1.551 34.152 9.902 415 1HH1 ARG 52 1HH2 ARG 52 0.093 34.822 13.059 416 2HH1 ARG 52 2HH2 ARG 52 0.599 36.494 13.092 417 1HH2 ARG 52 2HH1 ARG 52 2.217 36.365 9.950 418 2HH2 ARG 52 1HH1 ARG 52 1.794 37.379 11.308 419 H SER 53 H SER 53 2.263 30.508 11.610 420 HA SER 53 HA SER 53 3.624 28.172 12.578 421 1HB SER 53 1HB SER 53 5.724 28.550 11.216 422 2HB SER 53 2HB SER 53 4.359 27.898 10.280 423 HG SER 53 HG SER 53 5.005 30.659 10.478 424 H LEU 54 H LEU 54 4.144 28.982 14.543 425 HA LEU 54 HA LEU 54 5.895 31.300 14.720 426 1HB LEU 54 2HB LEU 54 4.384 32.560 16.263 427 2HB LEU 54 1HB LEU 54 3.762 32.483 14.602 428 HG LEU 54 HG LEU 54 2.842 30.203 16.229 429 1HD1 LEU 54 3HD1 LEU 54 2.076 33.025 17.095 430 2HD1 LEU 54 2HD1 LEU 54 1.299 31.524 17.652 431 3HD1 LEU 54 1HD1 LEU 54 2.999 31.849 18.063 432 1HD2 LEU 54 2HD2 LEU 54 1.897 30.902 14.037 433 2HD2 LEU 54 3HD2 LEU 54 0.665 30.914 15.320 434 3HD2 LEU 54 1HD2 LEU 54 1.383 32.444 14.762 435 H LYS 55 H LYS 55 6.692 31.607 16.938 436 HA LYS 55 HA LYS 55 7.625 30.765 18.844 437 1HB LYS 55 2HB LYS 55 4.975 30.770 19.260 438 2HB LYS 55 1HB LYS 55 5.225 29.014 19.344 439 1HG LYS 55 1HG LYS 55 5.544 29.667 21.578 440 2HG LYS 55 2HG LYS 55 7.212 29.647 20.965 441 1HD LYS 55 2HD LYS 55 7.135 32.082 20.589 442 2HD LYS 55 1HD LYS 55 5.428 32.123 21.085 443 1HE LYS 55 2HE LYS 55 6.829 32.838 22.955 444 2HE LYS 55 1HE LYS 55 6.086 31.271 23.338 445 1HZ LYS 55 1HZ LYS 55 8.818 31.642 22.321 446 2HZ LYS 55 3HZ LYS 55 8.419 31.363 23.896 447 3HZ LYS 55 2HZ LYS 55 8.126 30.210 22.756 448 H VAL 56 H VAL 56 6.970 28.016 19.958 449 HA VAL 56 HA VAL 56 8.022 26.214 17.874 450 HB VAL 56 HB VAL 56 9.790 25.398 19.480 451 1HG1 VAL 56 3HG1 VAL 56 10.259 26.993 17.578 452 2HG1 VAL 56 2HG1 VAL 56 10.109 28.337 18.736 453 3HG1 VAL 56 1HG1 VAL 56 11.398 27.129 18.938 454 1HG2 VAL 56 2HG2 VAL 56 8.793 26.357 21.553 455 2HG2 VAL 56 1HG2 VAL 56 10.479 26.873 21.327 456 3HG2 VAL 56 3HG2 VAL 56 9.150 27.994 20.956 No H/Q in entry = 456 Start of MODEL 2 Raw file had 466 H/Q atoms Start of MODEL 2 1 1H MET 1 3H MET 1 -1.650 22.076 1.145 2 2H MET 1 1H MET 1 -1.786 22.658 2.682 3 3H MET 1 2H MET 1 -1.208 23.627 1.477 4 HA MET 1 HA MET 1 0.603 22.956 2.790 5 1HB MET 1 2HB MET 1 1.120 20.640 3.200 6 2HB MET 1 1HB MET 1 -0.573 20.903 3.668 7 1HG MET 1 2HG MET 1 -1.193 20.107 1.303 8 2HG MET 1 1HG MET 1 0.488 19.577 1.147 9 1HE MET 1 2HE MET 1 1.636 17.860 2.740 10 2HE MET 1 1HE MET 1 1.017 18.585 4.243 11 3HE MET 1 3HE MET 1 0.786 16.850 3.933 12 H ALA 2 H ALA 2 2.687 22.290 1.891 13 HA ALA 2 HA ALA 2 4.218 22.046 0.214 14 1HB ALA 2 3HB ALA 2 2.669 20.096 -0.455 15 2HB ALA 2 2HB ALA 2 2.027 21.193 -1.701 16 3HB ALA 2 1HB ALA 2 3.749 20.752 -1.707 17 H THR 3 H THR 3 5.119 23.322 -1.426 18 HA THR 3 HA THR 3 3.549 25.212 -2.959 19 HB THR 3 HB THR 3 5.318 26.291 -0.712 20 HG1 THR 3 HG1 THR 3 2.559 25.939 -1.007 21 1HG2 THR 3 1HG2 THR 3 3.703 27.605 -2.927 22 2HG2 THR 3 3HG2 THR 3 4.293 28.484 -1.498 23 3HG2 THR 3 2HG2 THR 3 5.450 27.740 -2.623 24 H ILE 4 H ILE 4 6.775 24.597 -1.460 25 HA ILE 4 HA ILE 4 8.453 25.710 -3.351 26 HB ILE 4 HB ILE 4 9.106 24.662 -1.169 27 1HG1 ILE 4 1HG1 ILE 4 10.634 23.636 -3.604 28 2HG1 ILE 4 2HG1 ILE 4 10.773 25.266 -2.916 29 1HG2 ILE 4 3HG2 ILE 4 7.754 22.516 -1.650 30 2HG2 ILE 4 2HG2 ILE 4 9.112 22.023 -2.687 31 3HG2 ILE 4 1HG2 ILE 4 9.368 22.290 -0.950 32 1HD1 ILE 4 2HD1 ILE 4 11.492 24.245 -0.743 33 2HD1 ILE 4 3HD1 ILE 4 11.465 22.646 -1.524 34 3HD1 ILE 4 1HD1 ILE 4 12.606 23.890 -2.084 35 H LYS 5 H LYS 5 6.653 22.657 -3.588 36 HA LYS 5 HA LYS 5 8.052 21.656 -5.887 37 1HB LYS 5 1HB LYS 5 5.349 21.104 -4.605 38 2HB LYS 5 2HB LYS 5 5.903 20.245 -6.055 39 1HG LYS 5 1HG LYS 5 7.714 20.393 -3.638 40 2HG LYS 5 2HG LYS 5 6.366 19.241 -3.638 41 1HD LYS 5 1HD LYS 5 8.248 19.383 -6.010 42 2HD LYS 5 2HD LYS 5 8.713 18.475 -4.557 43 1HE LYS 5 2HE LYS 5 6.056 18.043 -5.987 44 2HE LYS 5 1HE LYS 5 7.527 17.135 -6.394 45 1HZ LYS 5 3HZ LYS 5 7.612 16.387 -4.121 46 2HZ LYS 5 2HZ LYS 5 6.226 17.207 -3.759 47 3HZ LYS 5 1HZ LYS 5 6.187 15.956 -4.831 48 H ASP 6 H ASP 6 4.794 23.110 -5.508 49 HA ASP 6 HA ASP 6 4.233 23.222 -8.275 50 1HB ASP 6 1HB ASP 6 3.204 24.727 -5.857 51 2HB ASP 6 2HB ASP 6 2.580 25.048 -7.489 52 H VAL 7 H VAL 7 5.359 25.909 -6.119 53 HA VAL 7 HA VAL 7 5.279 28.000 -7.892 54 HB VAL 7 HB VAL 7 7.241 28.955 -6.643 55 1HG1 VAL 7 2HG1 VAL 7 5.030 27.660 -4.999 56 2HG1 VAL 7 1HG1 VAL 7 6.035 29.029 -4.477 57 3HG1 VAL 7 3HG1 VAL 7 4.924 29.215 -5.853 58 1HG2 VAL 7 1HG2 VAL 7 7.381 26.145 -5.636 59 2HG2 VAL 7 2HG2 VAL 7 8.678 27.298 -5.975 60 3HG2 VAL 7 3HG2 VAL 7 7.714 27.459 -4.496 61 H ALA 8 H ALA 8 8.152 25.912 -7.465 62 HA ALA 8 HA ALA 8 9.836 27.073 -9.321 63 1HB ALA 8 1HB ALA 8 9.466 24.110 -8.719 64 2HB ALA 8 2HB ALA 8 10.891 24.827 -9.503 65 3HB ALA 8 3HB ALA 8 10.496 25.245 -7.821 66 H LYS 9 H LYS 9 7.404 24.477 -10.021 67 HA LYS 9 HA LYS 9 8.064 24.515 -12.852 68 1HB LYS 9 1HB LYS 9 5.836 23.242 -11.226 69 2HB LYS 9 2HB LYS 9 5.961 23.082 -12.992 70 1HG LYS 9 1HG LYS 9 7.255 21.262 -12.498 71 2HG LYS 9 2HG LYS 9 8.541 22.471 -12.258 72 1HD LYS 9 2HD LYS 9 8.094 22.543 -9.870 73 2HD LYS 9 1HD LYS 9 6.674 21.485 -10.054 74 1HE LYS 9 2HE LYS 9 8.132 19.662 -10.862 75 2HE LYS 9 1HE LYS 9 9.552 20.722 -10.720 76 1HZ LYS 9 2HZ LYS 9 9.124 20.872 -8.375 77 2HZ LYS 9 3HZ LYS 9 7.811 19.883 -8.510 78 3HZ LYS 9 1HZ LYS 9 9.320 19.297 -8.826 79 H ARG 10 H ARG 10 5.607 26.104 -10.791 80 HA ARG 10 HA ARG 10 3.866 27.015 -12.836 81 1HB ARG 10 1HB ARG 10 4.676 28.199 -10.154 82 2HB ARG 10 2HB ARG 10 3.412 28.897 -11.172 83 1HG ARG 10 1HG ARG 10 3.411 26.008 -10.220 84 2HG ARG 10 2HG ARG 10 2.590 27.319 -9.355 85 1HD ARG 10 1HD ARG 10 1.418 27.794 -11.634 86 2HD ARG 10 2HD ARG 10 1.966 26.167 -12.092 87 HE ARG 10 HE ARG 10 -0.302 26.736 -10.532 88 1HH1 ARG 10 1HH1 ARG 10 2.333 24.402 -10.772 89 2HH1 ARG 10 2HH1 ARG 10 1.771 23.411 -9.437 90 1HH2 ARG 10 1HH2 ARG 10 -1.113 25.336 -8.841 91 2HH2 ARG 10 2HH2 ARG 10 -0.180 23.929 -8.359 92 H ALA 11 H ALA 11 6.611 28.708 -11.236 93 HA ALA 11 HA ALA 11 6.608 30.914 -13.085 94 1HB ALA 11 1HB ALA 11 8.676 29.864 -11.113 95 2HB ALA 11 3HB ALA 11 8.825 31.403 -11.997 96 3HB ALA 11 2HB ALA 11 7.492 31.163 -10.842 97 H ASN 12 H ASN 12 7.545 27.668 -13.485 98 HA ASN 12 HA ASN 12 8.685 26.552 -15.101 99 1HB ASN 12 1HB ASN 12 7.264 28.234 -16.477 100 2HB ASN 12 2HB ASN 12 8.790 29.103 -16.735 101 1HD2 ASN 12 1HD2 ASN 12 10.296 26.276 -18.562 102 2HD2 ASN 12 2HD2 ASN 12 10.705 27.394 -17.276 103 H VAL 13 H VAL 13 10.337 26.888 -13.204 104 HA VAL 13 HA VAL 13 12.858 27.730 -14.528 105 HB VAL 13 HB VAL 13 13.560 28.551 -12.138 106 1HG1 VAL 13 2HG1 VAL 13 13.330 29.977 -14.158 107 2HG1 VAL 13 3HG1 VAL 13 11.594 30.168 -13.814 108 3HG1 VAL 13 1HG1 VAL 13 12.802 30.819 -12.683 109 1HG2 VAL 13 1HG2 VAL 13 11.390 27.736 -11.071 110 2HG2 VAL 13 2HG2 VAL 13 11.775 29.443 -10.760 111 3HG2 VAL 13 3HG2 VAL 13 10.550 29.013 -11.972 112 H SER 14 H SER 14 13.100 26.924 -11.199 113 HA SER 14 HA SER 14 13.004 24.066 -11.407 114 1HB SER 14 2HB SER 14 15.546 23.801 -11.090 115 2HB SER 14 1HB SER 14 14.987 24.192 -12.733 116 HG SER 14 HG SER 14 16.216 25.867 -10.818 117 H THR 15 H THR 15 13.271 23.093 -9.375 118 HA THR 15 HA THR 15 12.651 24.591 -7.102 119 HB THR 15 HB THR 15 12.399 22.140 -7.307 120 HG1 THR 15 HG1 THR 15 12.592 23.236 -5.242 121 1HG2 THR 15 3HG2 THR 15 14.635 21.739 -8.421 122 2HG2 THR 15 2HG2 THR 15 15.410 22.007 -6.838 123 3HG2 THR 15 1HG2 THR 15 14.295 20.642 -7.064 124 H THR 16 H THR 16 15.842 23.878 -8.502 125 HA THR 16 HA THR 16 17.549 24.496 -6.394 126 HB THR 16 HB THR 16 19.074 25.366 -8.257 127 HG1 THR 16 HG1 THR 16 18.265 25.138 -10.340 128 1HG2 THR 16 3HG2 THR 16 19.002 22.983 -7.552 129 2HG2 THR 16 2HG2 THR 16 17.670 22.692 -8.698 130 3HG2 THR 16 1HG2 THR 16 19.282 23.139 -9.302 131 H THR 17 H THR 17 16.174 26.805 -8.807 132 HA THR 17 HA THR 17 17.206 29.174 -7.741 133 HB THR 17 HB THR 17 14.434 28.846 -8.947 134 HG1 THR 17 HG1 THR 17 15.557 28.995 -10.938 135 1HG2 THR 17 3HG2 THR 17 16.539 31.055 -9.088 136 2HG2 THR 17 1HG2 THR 17 14.960 31.074 -9.907 137 3HG2 THR 17 2HG2 THR 17 15.038 31.110 -8.130 138 H VAL 18 H VAL 18 14.178 27.442 -6.913 139 HA VAL 18 HA VAL 18 13.233 29.380 -5.046 140 HB VAL 18 HB VAL 18 12.655 26.387 -5.118 141 1HG1 VAL 18 2HG1 VAL 18 11.091 28.811 -4.128 142 2HG1 VAL 18 3HG1 VAL 18 10.432 27.165 -4.246 143 3HG1 VAL 18 1HG1 VAL 18 11.772 27.507 -3.128 144 1HG2 VAL 18 3HG2 VAL 18 11.499 28.702 -6.731 145 2HG2 VAL 18 1HG2 VAL 18 12.313 27.253 -7.361 146 3HG2 VAL 18 2HG2 VAL 18 10.723 27.112 -6.590 147 H SER 19 H SER 19 15.630 26.776 -4.782 148 HA SER 19 HA SER 19 15.531 26.722 -1.857 149 1HB SER 19 1HB SER 19 17.658 25.707 -3.793 150 2HB SER 19 2HB SER 19 17.522 25.300 -2.068 151 HG SER 19 HG SER 19 16.566 23.718 -3.446 152 H HIS 20 H HIS 20 17.707 28.041 -4.380 153 HA HIS 20 HA HIS 20 19.571 29.201 -2.649 154 1HB HIS 20 2HB HIS 20 18.624 30.423 -5.240 155 2HB HIS 20 1HB HIS 20 20.218 30.569 -4.476 156 HD1 HIS 20 HD1 HIS 20 20.806 27.546 -3.901 157 HD2 HIS 20 HD2 HIS 20 19.288 29.064 -7.483 158 HE1 HIS 20 HE1 HIS 20 21.372 25.878 -5.740 159 H VAL 21 H VAL 21 16.398 30.450 -3.797 160 HA VAL 21 HA VAL 21 16.653 33.083 -2.896 161 HB VAL 21 HB VAL 21 14.302 31.186 -3.125 162 1HG1 VAL 21 3HG1 VAL 21 14.306 34.068 -2.142 163 2HG1 VAL 21 2HG1 VAL 21 12.866 33.274 -2.818 164 3HG1 VAL 21 1HG1 VAL 21 13.610 32.643 -1.333 165 1HG2 VAL 21 3HG2 VAL 21 15.494 32.191 -5.141 166 2HG2 VAL 21 2HG2 VAL 21 13.759 32.562 -5.033 167 3HG2 VAL 21 1HG2 VAL 21 14.965 33.787 -4.565 168 H ILE 22 H ILE 22 16.119 30.126 -0.988 169 HA ILE 22 HA ILE 22 15.342 31.577 1.393 170 HB ILE 22 HB ILE 22 16.382 28.728 1.165 171 1HG1 ILE 22 1HG1 ILE 22 14.530 28.982 -0.408 172 2HG1 ILE 22 2HG1 ILE 22 13.970 28.078 1.008 173 1HG2 ILE 22 2HG2 ILE 22 14.778 30.274 3.233 174 2HG2 ILE 22 3HG2 ILE 22 14.771 28.495 3.169 175 3HG2 ILE 22 1HG2 ILE 22 16.292 29.369 3.453 176 1HD1 ILE 22 3HD1 ILE 22 13.033 30.226 1.939 177 2HD1 ILE 22 2HD1 ILE 22 13.483 31.031 0.418 178 3HD1 ILE 22 1HD1 ILE 22 12.281 29.727 0.410 179 H ASN 23 H ASN 23 18.469 30.379 0.095 180 HA ASN 23 HA ASN 23 19.748 31.150 2.697 181 1HB ASN 23 2HB ASN 23 21.784 30.002 1.618 182 2HB ASN 23 1HB ASN 23 20.424 28.988 2.134 183 1HD2 ASN 23 1HD2 ASN 23 21.402 29.313 -1.857 184 2HD2 ASN 23 2HD2 ASN 23 22.089 30.407 -0.675 185 H LYS 24 H LYS 24 19.895 31.815 -0.783 186 HA LYS 24 HA LYS 24 20.958 34.476 -0.267 187 1HB LYS 24 1HB LYS 24 23.018 33.102 -0.359 188 2HB LYS 24 2HB LYS 24 22.536 32.472 -1.949 189 1HG LYS 24 1HG LYS 24 22.801 34.599 -2.993 190 2HG LYS 24 2HG LYS 24 22.739 35.462 -1.439 191 1HD LYS 24 1HD LYS 24 25.044 35.442 -2.209 192 2HD LYS 24 2HD LYS 24 24.916 34.365 -0.799 193 1HE LYS 24 1HE LYS 24 24.800 32.401 -2.277 194 2HE LYS 24 2HE LYS 24 24.817 33.450 -3.711 195 1HZ LYS 24 3HZ LYS 24 26.991 34.205 -3.043 196 2HZ LYS 24 1HZ LYS 24 26.973 33.208 -1.729 197 3HZ LYS 24 2HZ LYS 24 26.975 32.567 -3.247 198 H THR 25 H THR 25 21.299 32.675 -3.338 199 HA THR 25 HA THR 25 18.761 32.951 -4.459 200 HB THR 25 HB THR 25 19.494 34.962 -6.052 201 HG1 THR 25 HG1 THR 25 20.407 36.605 -4.643 202 1HG2 THR 25 1HG2 THR 25 17.677 34.633 -3.866 203 2HG2 THR 25 3HG2 THR 25 18.398 36.252 -3.711 204 3HG2 THR 25 2HG2 THR 25 17.575 35.784 -5.214 205 H ARG 26 H ARG 26 22.263 33.425 -5.074 206 HA ARG 26 HA ARG 26 23.631 32.617 -6.725 207 1HB ARG 26 1HB ARG 26 22.551 30.454 -5.747 208 2HB ARG 26 2HB ARG 26 21.588 30.435 -7.240 209 1HG ARG 26 2HG ARG 26 23.809 30.636 -8.515 210 2HG ARG 26 1HG ARG 26 24.616 30.303 -6.966 211 1HD ARG 26 1HD ARG 26 23.376 28.172 -6.768 212 2HD ARG 26 2HD ARG 26 22.517 28.523 -8.283 213 HE ARG 26 HE ARG 26 24.386 27.897 -9.502 214 1HH1 ARG 26 1HH2 ARG 26 25.259 28.301 -6.090 215 2HH1 ARG 26 2HH2 ARG 26 26.830 27.560 -6.266 216 1HH2 ARG 26 2HH1 ARG 26 26.465 26.929 -9.725 217 2HH2 ARG 26 1HH1 ARG 26 27.527 26.797 -8.344 218 H PHE 27 H PHE 27 22.040 34.727 -7.465 219 HA PHE 27 HA PHE 27 21.502 35.911 -9.339 220 1HB PHE 27 1HB PHE 27 23.252 34.376 -10.433 221 2HB PHE 27 2HB PHE 27 21.878 33.434 -11.039 222 HD1 PHE 27 HD2 PHE 27 20.272 34.423 -12.649 223 HD2 PHE 27 HD1 PHE 27 23.779 36.560 -11.345 224 HE1 PHE 27 HE2 PHE 27 20.013 36.007 -14.544 225 HE2 PHE 27 HE1 PHE 27 23.519 38.141 -13.243 226 HZ PHE 27 HZ PHE 27 21.635 37.866 -14.842 227 H VAL 28 H VAL 28 19.498 36.544 -9.790 228 HA VAL 28 HA VAL 28 17.433 34.549 -10.525 229 HB VAL 28 HB VAL 28 15.824 35.835 -8.981 230 1HG1 VAL 28 1HG1 VAL 28 16.655 33.532 -8.517 231 2HG1 VAL 28 2HG1 VAL 28 18.057 34.220 -7.667 232 3HG1 VAL 28 3HG1 VAL 28 16.420 34.468 -7.024 233 1HG2 VAL 28 3HG2 VAL 28 17.440 37.742 -8.584 234 2HG2 VAL 28 1HG2 VAL 28 16.777 37.034 -7.097 235 3HG2 VAL 28 2HG2 VAL 28 18.431 36.634 -7.606 236 H ALA 29 H ALA 29 15.422 35.744 -11.322 237 HA ALA 29 HA ALA 29 16.314 38.071 -12.946 238 1HB ALA 29 2HB ALA 29 15.415 36.067 -14.116 239 2HB ALA 29 3HB ALA 29 13.886 36.249 -13.224 240 3HB ALA 29 1HB ALA 29 14.401 37.506 -14.377 241 H GLU 30 H GLU 30 15.533 38.130 -10.026 242 HA GLU 30 HA GLU 30 14.443 39.535 -8.610 243 1HB GLU 30 1HB GLU 30 13.473 40.971 -11.119 244 2HB GLU 30 2HB GLU 30 13.385 41.584 -9.457 245 1HG GLU 30 1HG GLU 30 15.882 41.387 -9.299 246 2HG GLU 30 2HG GLU 30 15.921 40.912 -11.011 247 H GLU 31 H GLU 31 12.159 39.254 -11.400 248 HA GLU 31 HA GLU 31 9.806 39.094 -9.906 249 1HB GLU 31 2HB GLU 31 10.510 37.785 -12.569 250 2HB GLU 31 1HB GLU 31 8.861 38.005 -11.940 251 1HG GLU 31 2HG GLU 31 9.324 40.489 -11.808 252 2HG GLU 31 1HG GLU 31 10.866 40.193 -12.642 253 H THR 32 H THR 32 12.194 36.526 -10.660 254 HA THR 32 HA THR 32 10.512 34.331 -9.902 255 HB THR 32 HB THR 32 12.817 33.196 -9.610 256 HG1 THR 32 HG1 THR 32 14.550 34.373 -10.276 257 1HG2 THR 32 1HG2 THR 32 12.104 34.603 -12.222 258 2HG2 THR 32 2HG2 THR 32 13.199 33.207 -12.069 259 3HG2 THR 32 3HG2 THR 32 11.473 33.033 -11.669 260 H ARG 33 H ARG 33 13.154 36.053 -8.152 261 HA ARG 33 HA ARG 33 12.902 34.721 -5.691 262 1HB ARG 33 1HB ARG 33 14.790 36.144 -6.226 263 2HB ARG 33 2HB ARG 33 13.741 37.569 -6.382 264 1HG ARG 33 2HG ARG 33 13.547 36.139 -3.771 265 2HG ARG 33 1HG ARG 33 15.121 36.896 -4.103 266 1HD ARG 33 1HD ARG 33 13.880 39.025 -4.700 267 2HD ARG 33 2HD ARG 33 12.394 38.252 -4.115 268 HE ARG 33 HE ARG 33 14.503 38.123 -2.147 269 1HH1 ARG 33 2HH2 ARG 33 12.080 40.264 -3.609 270 2HH1 ARG 33 1HH2 ARG 33 11.929 41.276 -2.188 271 1HH2 ARG 33 1HH1 ARG 33 14.302 39.474 -0.282 272 2HH2 ARG 33 2HH1 ARG 33 13.191 40.824 -0.294 273 H ASN 34 H ASN 34 11.230 37.674 -6.895 274 HA ASN 34 HA ASN 34 9.804 38.199 -4.475 275 1HB ASN 34 1HB ASN 34 9.196 38.907 -7.374 276 2HB ASN 34 2HB ASN 34 8.365 39.600 -5.964 277 1HD2 ASN 34 1HD2 ASN 34 11.300 41.762 -7.160 278 2HD2 ASN 34 2HD2 ASN 34 9.989 40.983 -8.017 279 H ALA 35 H ALA 35 8.850 36.449 -7.492 280 HA ALA 35 HA ALA 35 6.201 35.848 -6.717 281 1HB ALA 35 3HB ALA 35 8.140 34.287 -8.474 282 2HB ALA 35 2HB ALA 35 6.381 34.025 -8.402 283 3HB ALA 35 1HB ALA 35 7.025 35.569 -9.006 284 H VAL 36 H VAL 36 9.269 34.051 -6.163 285 HA VAL 36 HA VAL 36 8.155 31.742 -4.992 286 HB VAL 36 HB VAL 36 10.806 33.189 -4.700 287 1HG1 VAL 36 3HG1 VAL 36 9.859 30.661 -3.293 288 2HG1 VAL 36 2HG1 VAL 36 11.577 31.058 -3.529 289 3HG1 VAL 36 1HG1 VAL 36 10.545 32.125 -2.552 290 1HG2 VAL 36 2HG2 VAL 36 10.171 31.942 -6.807 291 2HG2 VAL 36 1HG2 VAL 36 11.616 31.298 -5.995 292 3HG2 VAL 36 3HG2 VAL 36 10.052 30.462 -5.832 293 H TRP 37 H TRP 37 9.372 34.746 -3.359 294 HA TRP 37 HA TRP 37 8.602 33.941 -0.751 295 1HB TRP 37 1HB TRP 37 9.024 36.643 -2.045 296 2HB TRP 37 2HB TRP 37 8.615 36.467 -0.334 297 HD1 TRP 37 HD1 TRP 37 11.465 37.161 -2.214 298 HE1 TRP 37 HE1 TRP 37 13.679 36.368 -1.166 299 HE3 TRP 37 HE3 TRP 37 9.600 33.810 1.185 300 HZ2 TRP 37 HZ2 TRP 37 14.513 34.540 0.858 301 HZ3 TRP 37 HZ3 TRP 37 11.155 32.552 2.650 302 HH2 TRP 37 HH2 TRP 37 13.606 32.905 2.481 303 H ALA 38 H ALA 38 6.810 35.680 -3.325 304 HA ALA 38 HA ALA 38 4.585 36.463 -1.758 305 1HB ALA 38 1HB ALA 38 5.054 37.277 -4.051 306 2HB ALA 38 2HB ALA 38 4.670 35.666 -4.698 307 3HB ALA 38 3HB ALA 38 3.402 36.629 -3.908 308 H ALA 39 H ALA 39 5.054 33.508 -3.786 309 HA ALA 39 HA ALA 39 2.567 32.304 -3.103 310 1HB ALA 39 2HB ALA 39 5.217 31.089 -3.976 311 2HB ALA 39 1HB ALA 39 3.657 30.232 -3.954 312 3HB ALA 39 3HB ALA 39 3.894 31.624 -5.038 313 H ILE 40 H ILE 40 5.862 31.990 -1.668 314 HA ILE 40 HA ILE 40 5.261 29.950 0.192 315 HB ILE 40 HB ILE 40 7.299 32.186 0.066 316 1HG1 ILE 40 1HG1 ILE 40 7.586 29.146 0.107 317 2HG1 ILE 40 2HG1 ILE 40 7.414 30.099 -1.384 318 1HG2 ILE 40 3HG2 ILE 40 6.935 30.153 2.315 319 2HG2 ILE 40 1HG2 ILE 40 8.401 31.126 2.068 320 3HG2 ILE 40 2HG2 ILE 40 6.867 31.925 2.461 321 1HD1 ILE 40 1HD1 ILE 40 9.434 31.467 -0.575 322 2HD1 ILE 40 3HD1 ILE 40 9.676 30.199 0.650 323 3HD1 ILE 40 2HD1 ILE 40 9.766 29.793 -1.078 324 H LYS 41 H LYS 41 4.805 33.506 0.385 325 HA LYS 41 HA LYS 41 3.999 33.397 3.178 326 1HB LYS 41 2HB LYS 41 3.888 35.548 1.023 327 2HB LYS 41 1HB LYS 41 3.355 35.809 2.700 328 1HG LYS 41 2HG LYS 41 6.117 34.690 2.135 329 2HG LYS 41 1HG LYS 41 5.816 36.438 2.028 330 1HD LYS 41 1HD LYS 41 4.950 36.443 4.347 331 2HD LYS 41 2HD LYS 41 5.229 34.689 4.463 332 1HE LYS 41 2HE LYS 41 7.649 35.046 4.062 333 2HE LYS 41 1HE LYS 41 7.373 36.797 3.945 334 1HZ LYS 41 1HZ LYS 41 6.843 35.136 6.311 335 2HZ LYS 41 2HZ LYS 41 8.127 36.155 6.115 336 3HZ LYS 41 3HZ LYS 41 6.596 36.765 6.201 337 H GLU 42 H GLU 42 2.426 33.371 -0.013 338 HA GLU 42 HA GLU 42 -0.206 33.944 0.878 339 1HB GLU 42 1HB GLU 42 0.581 34.056 -1.483 340 2HB GLU 42 2HB GLU 42 0.703 32.282 -1.508 341 1HG GLU 42 2HG GLU 42 -1.714 32.098 -1.031 342 2HG GLU 42 1HG GLU 42 -1.843 33.870 -0.953 343 H LEU 43 H LEU 43 1.299 30.758 0.033 344 HA LEU 43 HA LEU 43 -0.943 29.342 1.308 345 1HB LEU 43 1HB LEU 43 1.612 28.311 0.004 346 2HB LEU 43 2HB LEU 43 0.201 27.332 0.460 347 HG LEU 43 HG LEU 43 0.212 29.600 -1.594 348 1HD1 LEU 43 3HD1 LEU 43 1.382 27.549 -2.344 349 2HD1 LEU 43 1HD1 LEU 43 -0.045 26.576 -1.912 350 3HD1 LEU 43 2HD1 LEU 43 -0.147 27.778 -3.223 351 1HD2 LEU 43 2HD2 LEU 43 -1.970 27.741 -0.559 352 2HD2 LEU 43 3HD2 LEU 43 -1.972 29.522 -0.582 353 3HD2 LEU 43 1HD2 LEU 43 -2.098 28.613 -2.104 354 H HIS 44 H HIS 44 1.810 30.833 2.481 355 HA HIS 44 HA HIS 44 2.953 30.713 4.447 356 1HB HIS 44 1HB HIS 44 1.025 28.586 5.409 357 2HB HIS 44 2HB HIS 44 1.918 29.780 6.365 358 HD1 HIS 44 HD1 HIS 44 1.056 32.265 4.416 359 HD2 HIS 44 HD2 HIS 44 -1.481 29.514 6.295 360 HE1 HIS 44 HE1 HIS 44 -1.235 33.346 4.631 361 H TYR 45 H TYR 45 3.151 28.570 2.160 362 HA TYR 45 HA TYR 45 4.115 26.492 1.790 363 1HB TYR 45 1HB TYR 45 5.876 28.167 1.575 364 2HB TYR 45 2HB TYR 45 6.226 28.062 3.306 365 HD1 TYR 45 HD1 TYR 45 5.545 25.081 1.136 366 HD2 TYR 45 HD2 TYR 45 8.540 27.474 3.103 367 HE1 TYR 45 HE1 TYR 45 7.231 23.322 0.710 368 HE2 TYR 45 HE2 TYR 45 10.225 25.705 2.677 369 HH TYR 45 HH TYR 45 9.389 22.624 1.074 370 H SER 46 H SER 46 2.414 25.761 3.625 371 HA SER 46 HA SER 46 3.644 24.823 6.078 372 1HB SER 46 2HB SER 46 0.985 24.023 4.841 373 2HB SER 46 1HB SER 46 1.466 23.898 6.548 374 HG SER 46 HG SER 46 1.797 26.280 6.339 375 HA PRO 47 HA PRO 47 5.251 21.177 4.001 376 1HB PRO 47 1HB PRO 47 6.215 19.981 6.376 377 2HB PRO 47 2HB PRO 47 7.133 21.060 5.290 378 1HG PRO 47 1HG PRO 47 6.001 21.625 7.957 379 2HG PRO 47 2HG PRO 47 7.221 22.544 7.028 380 1HD PRO 47 2HD PRO 47 4.463 23.212 7.403 381 2HD PRO 47 1HD PRO 47 5.636 24.021 6.322 382 H SER 48 H SER 48 3.925 20.643 7.320 383 HA SER 48 HA SER 48 2.562 18.196 6.410 384 1HB SER 48 2HB SER 48 2.626 19.492 9.167 385 2HB SER 48 1HB SER 48 2.183 17.813 8.769 386 HG SER 48 HG SER 48 4.346 17.572 7.965 387 H ALA 49 H ALA 49 0.295 18.059 7.828 388 HA ALA 49 HA ALA 49 -1.285 20.524 7.465 389 1HB ALA 49 3HB ALA 49 -1.879 17.914 6.005 390 2HB ALA 49 2HB ALA 49 -2.980 19.310 6.101 391 3HB ALA 49 1HB ALA 49 -1.420 19.464 5.262 392 H VAL 50 H VAL 50 -1.307 17.003 8.233 393 HA VAL 50 HA VAL 50 -3.593 17.219 9.996 394 HB VAL 50 HB VAL 50 -2.811 14.849 10.650 395 1HG1 VAL 50 2HG1 VAL 50 -3.347 15.523 7.723 396 2HG1 VAL 50 3HG1 VAL 50 -3.564 13.922 8.470 397 3HG1 VAL 50 1HG1 VAL 50 -4.577 15.291 8.989 398 1HG2 VAL 50 1HG2 VAL 50 -0.387 15.366 9.855 399 2HG2 VAL 50 2HG2 VAL 50 -1.087 13.799 9.389 400 3HG2 VAL 50 3HG2 VAL 50 -1.015 15.126 8.208 401 H ALA 51 H ALA 51 -2.615 19.134 11.156 402 HA ALA 51 HA ALA 51 -1.569 18.241 13.720 403 1HB ALA 51 2HB ALA 51 0.142 20.007 11.913 404 2HB ALA 51 3HB ALA 51 0.458 19.683 13.634 405 3HB ALA 51 1HB ALA 51 0.537 18.357 12.452 406 H ARG 52 H ARG 52 -2.209 20.958 11.459 407 HA ARG 52 HA ARG 52 -3.823 22.270 13.544 408 1HB ARG 52 2HB ARG 52 -1.258 23.034 13.443 409 2HB ARG 52 1HB ARG 52 -1.829 23.971 12.046 410 1HG ARG 52 2HG ARG 52 -3.636 24.948 13.518 411 2HG ARG 52 1HG ARG 52 -2.938 24.068 14.894 412 1HD ARG 52 2HD ARG 52 -0.982 25.371 14.906 413 2HD ARG 52 1HD ARG 52 -1.167 25.836 13.202 414 HE ARG 52 HE ARG 52 -2.524 27.608 13.815 415 1HH1 ARG 52 2HH1 ARG 52 -2.291 25.327 16.521 416 2HH1 ARG 52 1HH1 ARG 52 -2.957 26.440 17.692 417 1HH2 ARG 52 1HH2 ARG 52 -3.290 29.107 15.385 418 2HH2 ARG 52 2HH2 ARG 52 -3.574 28.580 17.033 419 H SER 53 H SER 53 -3.715 24.720 11.702 420 HA SER 53 HA SER 53 -4.629 23.968 9.106 421 1HB SER 53 2HB SER 53 -6.581 23.095 10.393 422 2HB SER 53 1HB SER 53 -6.811 24.702 11.119 423 HG SER 53 HG SER 53 -7.068 25.500 8.962 424 H LEU 54 H LEU 54 -5.557 26.341 11.667 425 HA LEU 54 HA LEU 54 -5.056 28.574 9.819 426 1HB LEU 54 1HB LEU 54 -6.292 28.189 12.541 427 2HB LEU 54 2HB LEU 54 -5.644 29.793 12.132 428 HG LEU 54 HG LEU 54 -7.026 29.818 10.058 429 1HD1 LEU 54 1HD1 LEU 54 -7.983 27.141 11.156 430 2HD1 LEU 54 2HD1 LEU 54 -8.893 28.078 9.948 431 3HD1 LEU 54 3HD1 LEU 54 -7.269 27.474 9.560 432 1HD2 LEU 54 3HD2 LEU 54 -7.883 30.800 12.170 433 2HD2 LEU 54 1HD2 LEU 54 -9.203 30.119 11.188 434 3HD2 LEU 54 2HD2 LEU 54 -8.600 29.228 12.606 435 H LYS 55 H LYS 55 -3.753 30.472 10.748 436 HA LYS 55 HA LYS 55 -1.080 29.546 11.311 437 1HB LYS 55 2HB LYS 55 -2.284 32.347 11.431 438 2HB LYS 55 1HB LYS 55 -0.548 31.953 11.381 439 1HG LYS 55 2HG LYS 55 -1.075 30.693 9.186 440 2HG LYS 55 1HG LYS 55 -2.630 31.554 9.205 441 1HD LYS 55 1HD LYS 55 0.143 32.840 9.246 442 2HD LYS 55 2HD LYS 55 -0.967 32.787 7.861 443 1HE LYS 55 2HE LYS 55 -1.504 34.880 8.673 444 2HE LYS 55 1HE LYS 55 -2.655 33.907 9.614 445 1HZ LYS 55 1HZ LYS 55 -0.003 34.787 10.543 446 2HZ LYS 55 3HZ LYS 55 -1.442 35.467 10.972 447 3HZ LYS 55 2HZ LYS 55 -1.096 33.921 11.425 448 H VAL 56 H VAL 56 0.039 31.144 13.129 449 HA VAL 56 HA VAL 56 -1.383 30.545 15.684 450 HB VAL 56 HB VAL 56 0.950 30.574 16.666 451 1HG1 VAL 56 1HG1 VAL 56 0.391 28.528 14.471 452 2HG1 VAL 56 2HG1 VAL 56 1.535 28.313 15.818 453 3HG1 VAL 56 3HG1 VAL 56 -0.208 28.461 16.146 454 1HG2 VAL 56 3HG2 VAL 56 1.990 31.869 14.766 455 2HG2 VAL 56 1HG2 VAL 56 2.868 30.378 15.180 456 3HG2 VAL 56 2HG2 VAL 56 1.822 30.423 13.743 No H/Q in entry = 456 Start of MODEL 3 Raw file had 466 H/Q atoms Start of MODEL 3 1 1H MET 1 2H MET 1 1.477 20.465 2.013 2 2H MET 1 3H MET 1 0.287 19.328 1.923 3 3H MET 1 1H MET 1 1.410 19.253 3.129 4 HA MET 1 HA MET 1 3.157 18.837 1.569 5 1HB MET 1 1HB MET 1 0.723 17.016 1.440 6 2HB MET 1 2HB MET 1 2.292 16.590 0.718 7 1HG MET 1 1HG MET 1 3.399 16.735 2.869 8 2HG MET 1 2HG MET 1 1.942 17.390 3.631 9 1HE MET 1 3HE MET 1 3.689 14.318 2.037 10 2HE MET 1 2HE MET 1 2.480 13.022 2.198 11 3HE MET 1 1HE MET 1 2.206 14.354 1.052 12 H ALA 2 H ALA 2 3.792 18.409 -0.633 13 HA ALA 2 HA ALA 2 3.882 18.974 -2.847 14 1HB ALA 2 2HB ALA 2 2.151 17.183 -2.924 15 2HB ALA 2 3HB ALA 2 0.885 18.421 -2.748 16 3HB ALA 2 1HB ALA 2 1.919 18.407 -4.195 17 H THR 3 H THR 3 4.193 21.208 -1.596 18 HA THR 3 HA THR 3 2.287 23.141 -2.810 19 HB THR 3 HB THR 3 2.990 24.597 -0.836 20 HG1 THR 3 HG1 THR 3 3.759 23.393 0.958 21 1HG2 THR 3 3HG2 THR 3 1.417 22.024 -0.401 22 2HG2 THR 3 2HG2 THR 3 1.420 23.384 0.739 23 3HG2 THR 3 1HG2 THR 3 0.774 23.602 -0.904 24 H ILE 4 H ILE 4 5.612 22.937 -1.358 25 HA ILE 4 HA ILE 4 6.683 25.114 -2.797 26 HB ILE 4 HB ILE 4 7.592 23.670 -0.792 27 1HG1 ILE 4 1HG1 ILE 4 8.769 25.650 -1.372 28 2HG1 ILE 4 2HG1 ILE 4 9.984 24.357 -1.376 29 1HG2 ILE 4 2HG2 ILE 4 7.763 21.549 -2.061 30 2HG2 ILE 4 1HG2 ILE 4 9.007 22.283 -3.101 31 3HG2 ILE 4 3HG2 ILE 4 9.319 22.054 -1.368 32 1HD1 ILE 4 1HD1 ILE 4 9.587 24.182 -3.908 33 2HD1 ILE 4 2HD1 ILE 4 8.697 25.717 -3.763 34 3HD1 ILE 4 3HD1 ILE 4 10.415 25.641 -3.328 35 H LYS 5 H LYS 5 6.552 21.625 -3.623 36 HA LYS 5 HA LYS 5 8.084 21.728 -5.990 37 1HB LYS 5 1HB LYS 5 5.808 19.942 -5.046 38 2HB LYS 5 2HB LYS 5 6.716 19.633 -6.538 39 1HG LYS 5 1HG LYS 5 8.162 20.060 -3.901 40 2HG LYS 5 2HG LYS 5 7.491 18.467 -4.322 41 1HD LYS 5 1HD LYS 5 8.828 18.392 -6.375 42 2HD LYS 5 2HD LYS 5 9.412 20.047 -6.097 43 1HE LYS 5 1HE LYS 5 11.143 18.510 -5.380 44 2HE LYS 5 2HE LYS 5 10.441 19.274 -3.938 45 1HZ LYS 5 1HZ LYS 5 9.730 16.612 -4.970 46 2HZ LYS 5 3HZ LYS 5 10.725 16.907 -3.687 47 3HZ LYS 5 2HZ LYS 5 9.131 17.317 -3.604 48 H ASP 6 H ASP 6 4.512 21.678 -5.628 49 HA ASP 6 HA ASP 6 3.894 22.125 -8.343 50 1HB ASP 6 1HB ASP 6 2.361 22.932 -5.836 51 2HB ASP 6 2HB ASP 6 1.678 22.797 -7.471 52 H VAL 7 H VAL 7 4.165 24.505 -5.651 53 HA VAL 7 HA VAL 7 3.538 26.844 -7.054 54 HB VAL 7 HB VAL 7 5.404 26.260 -4.724 55 1HG1 VAL 7 3HG1 VAL 7 4.712 28.920 -6.022 56 2HG1 VAL 7 1HG1 VAL 7 5.285 28.781 -4.352 57 3HG1 VAL 7 2HG1 VAL 7 6.328 28.258 -5.682 58 1HG2 VAL 7 2HG2 VAL 7 2.780 26.104 -4.663 59 2HG2 VAL 7 3HG2 VAL 7 3.623 26.988 -3.371 60 3HG2 VAL 7 1HG2 VAL 7 2.853 27.879 -4.699 61 H ALA 8 H ALA 8 6.796 25.416 -6.472 62 HA ALA 8 HA ALA 8 8.278 27.345 -7.853 63 1HB ALA 8 1HB ALA 8 9.225 25.615 -6.361 64 2HB ALA 8 2HB ALA 8 8.815 24.359 -7.550 65 3HB ALA 8 3HB ALA 8 10.026 25.598 -7.945 66 H LYS 9 H LYS 9 7.193 24.130 -9.129 67 HA LYS 9 HA LYS 9 8.140 24.622 -11.754 68 1HB LYS 9 1HB LYS 9 5.923 22.820 -10.727 69 2HB LYS 9 2HB LYS 9 6.598 22.756 -12.375 70 1HG LYS 9 2HG LYS 9 8.916 22.505 -11.267 71 2HG LYS 9 1HG LYS 9 8.054 22.226 -9.739 72 1HD LYS 9 1HD LYS 9 7.858 20.577 -12.302 73 2HD LYS 9 2HD LYS 9 8.537 20.061 -10.743 74 1HE LYS 9 2HE LYS 9 5.616 20.711 -11.349 75 2HE LYS 9 1HE LYS 9 6.302 19.117 -10.987 76 1HZ LYS 9 3HZ LYS 9 6.243 21.400 -9.132 77 2HZ LYS 9 2HZ LYS 9 5.232 20.094 -9.088 78 3HZ LYS 9 1HZ LYS 9 6.844 19.898 -8.808 79 H ARG 10 H ARG 10 5.041 25.479 -10.174 80 HA ARG 10 HA ARG 10 3.712 26.321 -12.569 81 1HB ARG 10 1HB ARG 10 2.421 25.925 -10.570 82 2HB ARG 10 2HB ARG 10 3.403 27.069 -9.635 83 1HG ARG 10 2HG ARG 10 1.253 28.091 -10.228 84 2HG ARG 10 1HG ARG 10 2.576 28.941 -11.051 85 1HD ARG 10 2HD ARG 10 2.114 27.636 -13.121 86 2HD ARG 10 1HD ARG 10 0.809 26.776 -12.282 87 HE ARG 10 HE ARG 10 -0.569 28.620 -12.548 88 1HH1 ARG 10 1HH1 ARG 10 2.805 29.536 -13.200 89 2HH1 ARG 10 2HH1 ARG 10 2.385 31.119 -13.819 90 1HH2 ARG 10 2HH2 ARG 10 -1.094 30.717 -13.343 91 2HH2 ARG 10 1HH2 ARG 10 0.170 31.791 -13.897 92 H ALA 11 H ALA 11 6.022 27.860 -10.326 93 HA ALA 11 HA ALA 11 5.845 30.460 -11.683 94 1HB ALA 11 1HB ALA 11 6.213 30.316 -9.246 95 2HB ALA 11 3HB ALA 11 7.721 29.415 -9.523 96 3HB ALA 11 2HB ALA 11 7.586 31.106 -10.058 97 H ASN 12 H ASN 12 6.997 27.616 -12.724 98 HA ASN 12 HA ASN 12 8.388 27.017 -14.404 99 1HB ASN 12 1HB ASN 12 7.689 29.186 -15.430 100 2HB ASN 12 2HB ASN 12 9.090 29.967 -14.672 101 1HD2 ASN 12 1HD2 ASN 12 10.040 27.020 -17.443 102 2HD2 ASN 12 2HD2 ASN 12 8.797 26.726 -16.250 103 H VAL 13 H VAL 13 9.277 26.773 -11.765 104 HA VAL 13 HA VAL 13 12.176 26.673 -12.302 105 HB VAL 13 HB VAL 13 12.555 27.419 -9.861 106 1HG1 VAL 13 3HG1 VAL 13 13.176 28.735 -11.913 107 2HG1 VAL 13 1HG1 VAL 13 11.586 29.531 -11.831 108 3HG1 VAL 13 2HG1 VAL 13 12.759 29.756 -10.516 109 1HG2 VAL 13 3HG2 VAL 13 10.176 27.409 -9.175 110 2HG2 VAL 13 1HG2 VAL 13 10.919 29.001 -8.946 111 3HG2 VAL 13 2HG2 VAL 13 9.840 28.718 -10.328 112 H SER 14 H SER 14 13.150 24.865 -11.306 113 HA SER 14 HA SER 14 11.294 22.736 -10.671 114 1HB SER 14 1HB SER 14 14.331 22.929 -10.508 115 2HB SER 14 2HB SER 14 13.400 21.431 -10.267 116 HG SER 14 HG SER 14 13.299 23.069 -12.588 117 H THR 15 H THR 15 14.000 24.081 -8.776 118 HA THR 15 HA THR 15 12.616 24.678 -6.400 119 HB THR 15 HB THR 15 12.144 22.295 -6.158 120 HG1 THR 15 HG1 THR 15 14.279 23.149 -4.503 121 1HG2 THR 15 3HG2 THR 15 14.011 21.464 -7.625 122 2HG2 THR 15 2HG2 THR 15 15.156 21.844 -6.316 123 3HG2 THR 15 1HG2 THR 15 13.905 20.605 -6.072 124 H THR 16 H THR 16 15.553 23.533 -8.018 125 HA THR 16 HA THR 16 17.495 24.377 -6.148 126 HB THR 16 HB THR 16 18.915 24.638 -8.291 127 HG1 THR 16 HG1 THR 16 17.895 23.863 -10.156 128 1HG2 THR 16 3HG2 THR 16 18.814 22.555 -6.945 129 2HG2 THR 16 1HG2 THR 16 17.362 22.048 -7.841 130 3HG2 THR 16 2HG2 THR 16 18.921 22.195 -8.684 131 H THR 17 H THR 17 15.979 26.141 -8.905 132 HA THR 17 HA THR 17 17.329 28.584 -8.568 133 HB THR 17 HB THR 17 14.444 28.236 -9.460 134 HG1 THR 17 HG1 THR 17 15.465 27.898 -11.527 135 1HG2 THR 17 1HG2 THR 17 16.679 30.180 -10.188 136 2HG2 THR 17 2HG2 THR 17 15.098 30.111 -10.997 137 3HG2 THR 17 3HG2 THR 17 15.198 30.565 -9.280 138 H VAL 18 H VAL 18 14.457 27.258 -6.873 139 HA VAL 18 HA VAL 18 13.841 29.711 -5.479 140 HB VAL 18 HB VAL 18 13.144 26.794 -4.924 141 1HG1 VAL 18 3HG1 VAL 18 12.281 29.377 -3.577 142 2HG1 VAL 18 1HG1 VAL 18 11.318 27.885 -3.489 143 3HG1 VAL 18 2HG1 VAL 18 12.964 27.923 -2.817 144 1HG2 VAL 18 2HG2 VAL 18 11.580 29.115 -6.134 145 2HG2 VAL 18 1HG2 VAL 18 12.202 27.700 -7.014 146 3HG2 VAL 18 3HG2 VAL 18 10.923 27.495 -5.798 147 H SER 19 H SER 19 15.884 26.845 -4.819 148 HA SER 19 HA SER 19 16.508 27.476 -2.117 149 1HB SER 19 2HB SER 19 18.276 26.078 -4.166 150 2HB SER 19 1HB SER 19 18.363 25.935 -2.397 151 HG SER 19 HG SER 19 16.144 25.202 -4.026 152 H HIS 20 H HIS 20 17.797 28.662 -5.235 153 HA HIS 20 HA HIS 20 20.157 29.906 -4.242 154 1HB HIS 20 1HB HIS 20 18.362 30.736 -6.549 155 2HB HIS 20 2HB HIS 20 20.011 31.302 -6.268 156 HD1 HIS 20 HD1 HIS 20 19.697 30.045 -8.926 157 HD2 HIS 20 HD2 HIS 20 20.424 27.745 -5.508 158 HE1 HIS 20 HE1 HIS 20 20.671 27.818 -9.684 159 H VAL 21 H VAL 21 16.738 30.883 -4.161 160 HA VAL 21 HA VAL 21 17.175 33.655 -3.607 161 HB VAL 21 HB VAL 21 14.871 31.814 -2.821 162 1HG1 VAL 21 3HG1 VAL 21 15.251 34.819 -2.728 163 2HG1 VAL 21 2HG1 VAL 21 13.637 34.082 -2.835 164 3HG1 VAL 21 1HG1 VAL 21 14.684 33.734 -1.439 165 1HG2 VAL 21 1HG2 VAL 21 15.298 33.692 -5.188 166 2HG2 VAL 21 3HG2 VAL 21 15.232 31.916 -5.253 167 3HG2 VAL 21 2HG2 VAL 21 13.779 32.843 -4.819 168 H ILE 22 H ILE 22 16.565 30.840 -1.419 169 HA ILE 22 HA ILE 22 16.908 32.326 1.002 170 HB ILE 22 HB ILE 22 17.012 29.390 0.242 171 1HG1 ILE 22 1HG1 ILE 22 14.849 30.817 0.480 172 2HG1 ILE 22 2HG1 ILE 22 14.914 29.265 1.341 173 1HG2 ILE 22 3HG2 ILE 22 17.642 30.648 2.940 174 2HG2 ILE 22 2HG2 ILE 22 17.078 28.969 2.769 175 3HG2 ILE 22 1HG2 ILE 22 18.610 29.471 2.022 176 1HD1 ILE 22 3HD1 ILE 22 15.647 31.928 2.642 177 2HD1 ILE 22 2HD1 ILE 22 14.031 31.203 2.729 178 3HD1 ILE 22 1HD1 ILE 22 15.417 30.359 3.447 179 H ASN 23 H ASN 23 19.146 30.218 -0.870 180 HA ASN 23 HA ASN 23 21.386 30.502 0.834 181 1HB ASN 23 1HB ASN 23 20.937 28.885 -1.131 182 2HB ASN 23 2HB ASN 23 21.505 30.196 -2.185 183 1HD2 ASN 23 1HD2 ASN 23 24.440 28.038 -1.510 184 2HD2 ASN 23 2HD2 ASN 23 22.894 27.896 -2.318 185 H LYS 24 H LYS 24 20.057 32.591 -1.706 186 HA LYS 24 HA LYS 24 20.549 34.716 -2.355 187 1HB LYS 24 2HB LYS 24 20.638 34.944 0.239 188 2HB LYS 24 1HB LYS 24 22.403 35.001 0.028 189 1HG LYS 24 1HG LYS 24 22.219 36.947 -1.437 190 2HG LYS 24 2HG LYS 24 20.446 36.821 -1.448 191 1HD LYS 24 2HD LYS 24 21.127 38.581 0.111 192 2HD LYS 24 1HD LYS 24 20.430 37.221 1.024 193 1HE LYS 24 2HE LYS 24 22.633 36.423 1.651 194 2HE LYS 24 1HE LYS 24 23.423 37.571 0.547 195 1HZ LYS 24 3HZ LYS 24 21.836 38.283 2.916 196 2HZ LYS 24 1HZ LYS 24 23.481 38.315 2.812 197 3HZ LYS 24 2HZ LYS 24 22.578 39.348 1.896 198 H THR 25 H THR 25 21.918 32.685 -3.605 199 HA THR 25 HA THR 25 24.680 33.785 -3.933 200 HB THR 25 HB THR 25 25.120 31.440 -4.895 201 HG1 THR 25 HG1 THR 25 23.615 29.882 -3.995 202 1HG2 THR 25 2HG2 THR 25 24.354 31.741 -1.957 203 2HG2 THR 25 3HG2 THR 25 25.396 30.463 -2.625 204 3HG2 THR 25 1HG2 THR 25 25.924 32.161 -2.677 205 H ARG 26 H ARG 26 22.926 31.513 -6.039 206 HA ARG 26 HA ARG 26 23.292 33.413 -8.286 207 1HB ARG 26 2HB ARG 26 22.462 30.480 -8.242 208 2HB ARG 26 1HB ARG 26 22.831 31.437 -9.692 209 1HG ARG 26 2HG ARG 26 24.767 30.739 -7.431 210 2HG ARG 26 1HG ARG 26 24.772 30.061 -9.071 211 1HD ARG 26 1HD ARG 26 25.396 32.919 -8.225 212 2HD ARG 26 2HD ARG 26 26.474 31.762 -9.023 213 HE ARG 26 HE ARG 26 24.506 33.493 -10.282 214 1HH1 ARG 26 1HH1 ARG 26 26.272 30.432 -10.572 215 2HH1 ARG 26 2HH1 ARG 26 26.144 30.369 -12.312 216 1HH2 ARG 26 1HH2 ARG 26 24.325 33.389 -12.575 217 2HH2 ARG 26 2HH2 ARG 26 25.022 32.049 -13.454 218 H PHE 27 H PHE 27 21.433 34.488 -6.717 219 HA PHE 27 HA PHE 27 18.760 33.506 -7.217 220 1HB PHE 27 1HB PHE 27 18.113 35.763 -6.303 221 2HB PHE 27 2HB PHE 27 19.146 34.794 -5.240 222 HD1 PHE 27 HD2 PHE 27 19.115 37.694 -7.592 223 HD2 PHE 27 HD1 PHE 27 21.308 35.564 -4.562 224 HE1 PHE 27 HE2 PHE 27 20.736 39.572 -7.444 225 HE2 PHE 27 HE1 PHE 27 22.927 37.439 -4.414 226 HZ PHE 27 HZ PHE 27 22.641 39.445 -5.855 227 H VAL 28 H VAL 28 17.226 34.254 -8.693 228 HA VAL 28 HA VAL 28 18.365 35.455 -11.122 229 HB VAL 28 HB VAL 28 15.533 34.463 -10.589 230 1HG1 VAL 28 2HG1 VAL 28 17.144 34.897 -13.145 231 2HG1 VAL 28 3HG1 VAL 28 15.500 34.224 -13.061 232 3HG1 VAL 28 1HG1 VAL 28 15.793 35.909 -12.581 233 1HG2 VAL 28 1HG2 VAL 28 18.008 33.001 -11.613 234 2HG2 VAL 28 2HG2 VAL 28 17.071 32.622 -10.147 235 3HG2 VAL 28 3HG2 VAL 28 16.349 32.375 -11.753 236 H ALA 29 H ALA 29 18.791 37.551 -10.134 237 HA ALA 29 HA ALA 29 18.302 39.743 -9.686 238 1HB ALA 29 2HB ALA 29 17.401 39.442 -12.039 239 2HB ALA 29 3HB ALA 29 15.784 39.249 -11.323 240 3HB ALA 29 1HB ALA 29 16.673 40.779 -11.121 241 H GLU 30 H GLU 30 15.397 40.725 -9.640 242 HA GLU 30 HA GLU 30 14.735 39.768 -6.888 243 1HB GLU 30 1HB GLU 30 14.465 42.483 -8.222 244 2HB GLU 30 2HB GLU 30 13.642 42.062 -6.698 245 1HG GLU 30 1HG GLU 30 15.859 41.444 -5.718 246 2HG GLU 30 2HG GLU 30 16.649 41.997 -7.207 247 H GLU 31 H GLU 31 13.616 40.314 -10.181 248 HA GLU 31 HA GLU 31 10.835 40.389 -9.808 249 1HB GLU 31 2HB GLU 31 12.476 39.096 -12.032 250 2HB GLU 31 1HB GLU 31 10.737 39.452 -12.125 251 1HG GLU 31 1HG GLU 31 12.955 41.507 -11.690 252 2HG GLU 31 2HG GLU 31 12.082 41.227 -13.210 253 H THR 32 H THR 32 12.810 37.452 -10.613 254 HA THR 32 HA THR 32 10.699 35.621 -10.098 255 HB THR 32 HB THR 32 13.677 35.091 -9.830 256 HG1 THR 32 HG1 THR 32 12.069 35.236 -12.168 257 1HG2 THR 32 2HG2 THR 32 11.302 33.410 -10.750 258 2HG2 THR 32 3HG2 THR 32 13.001 32.882 -10.793 259 3HG2 THR 32 1HG2 THR 32 12.213 33.213 -9.234 260 H ARG 33 H ARG 33 13.304 36.974 -8.060 261 HA ARG 33 HA ARG 33 13.103 35.349 -5.804 262 1HB ARG 33 1HB ARG 33 14.613 37.438 -6.466 263 2HB ARG 33 2HB ARG 33 13.419 38.331 -5.497 264 1HG ARG 33 2HG ARG 33 13.805 36.607 -3.653 265 2HG ARG 33 1HG ARG 33 15.177 36.010 -4.618 266 1HD ARG 33 1HD ARG 33 14.807 38.829 -3.514 267 2HD ARG 33 2HD ARG 33 15.989 37.619 -2.966 268 HE ARG 33 HE ARG 33 16.386 38.038 -5.749 269 1HH1 ARG 33 2HH2 ARG 33 16.734 39.731 -2.654 270 2HH1 ARG 33 1HH2 ARG 33 17.983 40.807 -3.231 271 1HH2 ARG 33 1HH1 ARG 33 18.033 39.448 -6.496 272 2HH2 ARG 33 2HH1 ARG 33 18.765 40.608 -5.408 273 H ASN 34 H ASN 34 11.228 38.324 -6.591 274 HA ASN 34 HA ASN 34 9.634 38.213 -4.195 275 1HB ASN 34 1HB ASN 34 10.134 40.266 -5.558 276 2HB ASN 34 2HB ASN 34 9.080 39.625 -6.836 277 1HD2 ASN 34 1HD2 ASN 34 7.513 41.301 -3.416 278 2HD2 ASN 34 2HD2 ASN 34 9.232 41.028 -3.605 279 H ALA 35 H ALA 35 9.064 37.308 -7.640 280 HA ALA 35 HA ALA 35 6.373 36.553 -7.431 281 1HB ALA 35 1HB ALA 35 7.639 36.777 -9.547 282 2HB ALA 35 3HB ALA 35 8.561 35.308 -9.145 283 3HB ALA 35 2HB ALA 35 6.809 35.205 -9.443 284 H VAL 36 H VAL 36 9.335 34.672 -6.676 285 HA VAL 36 HA VAL 36 8.084 32.154 -6.319 286 HB VAL 36 HB VAL 36 10.625 33.444 -5.277 287 1HG1 VAL 36 3HG1 VAL 36 9.513 30.684 -4.626 288 2HG1 VAL 36 2HG1 VAL 36 11.233 31.109 -4.475 289 3HG1 VAL 36 1HG1 VAL 36 10.026 31.946 -3.479 290 1HG2 VAL 36 3HG2 VAL 36 10.342 32.656 -7.687 291 2HG2 VAL 36 1HG2 VAL 36 11.687 31.900 -6.800 292 3HG2 VAL 36 2HG2 VAL 36 10.167 31.006 -7.046 293 H TRP 37 H TRP 37 9.095 34.537 -3.771 294 HA TRP 37 HA TRP 37 7.842 33.165 -1.649 295 1HB TRP 37 1HB TRP 37 8.582 36.070 -2.056 296 2HB TRP 37 2HB TRP 37 7.920 35.456 -0.532 297 HD1 TRP 37 HD1 TRP 37 11.068 36.361 -1.795 298 HE1 TRP 37 HE1 TRP 37 13.054 35.078 -0.770 299 HE3 TRP 37 HE3 TRP 37 8.509 32.441 0.284 300 HZ2 TRP 37 HZ2 TRP 37 13.467 32.667 0.718 301 HZ3 TRP 37 HZ3 TRP 37 9.741 30.661 1.486 302 HH2 TRP 37 HH2 TRP 37 12.207 30.757 1.693 303 H ALA 38 H ALA 38 6.542 35.603 -3.920 304 HA ALA 38 HA ALA 38 4.094 36.067 -2.552 305 1HB ALA 38 3HB ALA 38 4.725 36.121 -5.534 306 2HB ALA 38 2HB ALA 38 3.294 36.846 -4.766 307 3HB ALA 38 1HB ALA 38 4.917 37.476 -4.398 308 H ALA 39 H ALA 39 4.832 33.830 -5.302 309 HA ALA 39 HA ALA 39 2.293 32.606 -5.416 310 1HB ALA 39 2HB ALA 39 4.026 32.444 -7.167 311 2HB ALA 39 3HB ALA 39 5.027 31.445 -6.085 312 3HB ALA 39 1HB ALA 39 3.458 30.834 -6.665 313 H ILE 40 H ILE 40 5.213 31.748 -3.506 314 HA ILE 40 HA ILE 40 4.407 29.254 -2.525 315 HB ILE 40 HB ILE 40 6.171 31.473 -1.456 316 1HG1 ILE 40 1HG1 ILE 40 6.722 28.600 -2.342 317 2HG1 ILE 40 2HG1 ILE 40 6.865 30.020 -3.398 318 1HG2 ILE 40 2HG2 ILE 40 5.139 30.279 0.517 319 2HG2 ILE 40 3HG2 ILE 40 5.777 28.758 -0.143 320 3HG2 ILE 40 1HG2 ILE 40 6.889 30.037 0.380 321 1HD1 ILE 40 1HD1 ILE 40 8.524 30.983 -1.744 322 2HD1 ILE 40 2HD1 ILE 40 8.487 29.422 -0.891 323 3HD1 ILE 40 3HD1 ILE 40 9.072 29.506 -2.565 324 H LYS 41 H LYS 41 3.880 32.464 -0.907 325 HA LYS 41 HA LYS 41 2.146 31.144 1.048 326 1HB LYS 41 1HB LYS 41 2.106 33.284 2.151 327 2HB LYS 41 2HB LYS 41 3.771 33.000 1.595 328 1HG LYS 41 2HG LYS 41 3.097 34.333 -0.526 329 2HG LYS 41 1HG LYS 41 1.668 34.847 0.396 330 1HD LYS 41 1HD LYS 41 4.569 35.223 1.286 331 2HD LYS 41 2HD LYS 41 3.555 36.481 0.545 332 1HE LYS 41 2HE LYS 41 3.154 36.979 2.760 333 2HE LYS 41 1HE LYS 41 1.876 35.770 2.521 334 1HZ LYS 41 1HZ LYS 41 3.390 34.124 3.405 335 2HZ LYS 41 3HZ LYS 41 4.542 35.274 3.657 336 3HZ LYS 41 2HZ LYS 41 3.121 35.331 4.493 337 H GLU 42 H GLU 42 1.607 32.071 -2.107 338 HA GLU 42 HA GLU 42 -1.038 33.271 -1.632 339 1HB GLU 42 1HB GLU 42 0.287 34.176 -3.452 340 2HB GLU 42 2HB GLU 42 0.507 32.563 -4.157 341 1HG GLU 42 1HG GLU 42 -2.315 33.462 -3.701 342 2HG GLU 42 2HG GLU 42 -1.409 34.292 -4.982 343 H LEU 43 H LEU 43 0.429 30.284 -3.010 344 HA LEU 43 HA LEU 43 -2.138 29.084 -3.542 345 1HB LEU 43 1HB LEU 43 0.739 28.262 -3.698 346 2HB LEU 43 2HB LEU 43 -0.486 26.974 -3.647 347 HG LEU 43 HG LEU 43 -0.877 29.326 -5.515 348 1HD1 LEU 43 1HD1 LEU 43 0.908 26.902 -5.981 349 2HD1 LEU 43 2HD1 LEU 43 0.265 27.920 -7.289 350 3HD1 LEU 43 3HD1 LEU 43 1.361 28.621 -6.081 351 1HD2 LEU 43 2HD2 LEU 43 -2.697 27.660 -5.141 352 2HD2 LEU 43 3HD2 LEU 43 -2.100 27.625 -6.815 353 3HD2 LEU 43 1HD2 LEU 43 -1.600 26.361 -5.666 354 H HIS 44 H HIS 44 0.256 27.265 -1.564 355 HA HIS 44 HA HIS 44 -1.489 27.338 0.786 356 1HB HIS 44 1HB HIS 44 -1.356 24.896 -1.027 357 2HB HIS 44 2HB HIS 44 -1.894 24.818 0.658 358 HD1 HIS 44 HD1 HIS 44 -3.095 25.528 -2.766 359 HD2 HIS 44 HD2 HIS 44 -4.345 26.370 1.140 360 HE1 HIS 44 HE1 HIS 44 -5.536 26.235 -2.872 361 H TYR 45 H TYR 45 1.532 27.492 -0.147 362 HA TYR 45 HA TYR 45 2.810 25.265 1.188 363 1HB TYR 45 1HB TYR 45 3.986 26.655 -0.463 364 2HB TYR 45 2HB TYR 45 3.804 28.072 0.579 365 HD1 TYR 45 HD1 TYR 45 5.610 24.868 0.111 366 HD2 TYR 45 HD2 TYR 45 5.164 28.373 2.582 367 HE1 TYR 45 HE1 TYR 45 7.746 24.341 1.262 368 HE2 TYR 45 HE2 TYR 45 7.302 27.840 3.720 369 HH TYR 45 HH TYR 45 9.264 24.980 2.848 370 H SER 46 H SER 46 2.444 24.862 3.322 371 HA SER 46 HA SER 46 3.035 26.947 5.279 372 1HB SER 46 1HB SER 46 0.655 27.407 4.697 373 2HB SER 46 2HB SER 46 0.241 25.737 5.151 374 HG SER 46 HG SER 46 1.345 27.759 6.815 375 HA PRO 47 HA PRO 47 4.095 22.668 6.562 376 1HB PRO 47 2HB PRO 47 6.571 23.461 7.663 377 2HB PRO 47 1HB PRO 47 6.317 22.758 6.043 378 1HG PRO 47 1HG PRO 47 6.953 25.543 6.782 379 2HG PRO 47 2HG PRO 47 7.037 24.750 5.184 380 1HD PRO 47 2HD PRO 47 5.021 26.564 6.148 381 2HD PRO 47 1HD PRO 47 5.053 25.697 4.582 382 H SER 48 H SER 48 2.224 23.283 8.008 383 HA SER 48 HA SER 48 2.977 24.532 10.579 384 1HB SER 48 2HB SER 48 0.875 25.138 9.292 385 2HB SER 48 1HB SER 48 0.270 23.500 9.645 386 HG SER 48 HG SER 48 0.972 25.544 11.487 387 H ALA 49 H ALA 49 2.397 23.506 12.606 388 HA ALA 49 HA ALA 49 2.433 21.804 14.116 389 1HB ALA 49 1HB ALA 49 0.352 21.160 12.808 390 2HB ALA 49 2HB ALA 49 1.365 20.002 11.913 391 3HB ALA 49 3HB ALA 49 1.158 19.829 13.671 392 H VAL 50 H VAL 50 4.718 22.236 12.063 393 HA VAL 50 HA VAL 50 6.226 19.840 12.911 394 HB VAL 50 HB VAL 50 7.199 19.574 10.629 395 1HG1 VAL 50 3HG1 VAL 50 5.242 18.198 11.437 396 2HG1 VAL 50 2HG1 VAL 50 4.162 19.330 10.590 397 3HG1 VAL 50 1HG1 VAL 50 5.335 18.363 9.669 398 1HG2 VAL 50 1HG2 VAL 50 5.012 21.545 9.829 399 2HG2 VAL 50 3HG2 VAL 50 6.766 21.822 9.737 400 3HG2 VAL 50 2HG2 VAL 50 6.002 20.600 8.696 401 H ALA 51 H ALA 51 8.442 20.225 13.148 402 HA ALA 51 HA ALA 51 9.688 22.682 12.268 403 1HB ALA 51 1HB ALA 51 8.931 22.390 15.212 404 2HB ALA 51 2HB ALA 51 10.090 23.587 14.577 405 3HB ALA 51 3HB ALA 51 8.381 23.658 14.093 406 H ARG 52 H ARG 52 10.846 21.790 15.355 407 HA ARG 52 HA ARG 52 13.185 20.525 14.279 408 1HB ARG 52 1HB ARG 52 13.768 20.139 16.643 409 2HB ARG 52 2HB ARG 52 13.208 21.805 16.387 410 1HG ARG 52 2HG ARG 52 10.963 21.198 17.238 411 2HG ARG 52 1HG ARG 52 11.491 19.516 17.464 412 1HD ARG 52 2HD ARG 52 12.804 21.914 18.806 413 2HD ARG 52 1HD ARG 52 11.549 20.909 19.565 414 HE ARG 52 HE ARG 52 13.594 19.181 18.644 415 1HH1 ARG 52 1HH1 ARG 52 13.092 21.745 21.037 416 2HH1 ARG 52 2HH1 ARG 52 14.290 21.129 22.150 417 1HH2 ARG 52 2HH2 ARG 52 15.180 18.375 20.116 418 2HH2 ARG 52 1HH2 ARG 52 15.480 19.204 21.627 419 H SER 53 H SER 53 10.025 19.404 15.272 420 HA SER 53 HA SER 53 10.797 16.628 14.571 421 1HB SER 53 2HB SER 53 9.170 17.411 17.033 422 2HB SER 53 1HB SER 53 9.565 15.757 16.505 423 HG SER 53 HG SER 53 11.013 16.458 18.095 424 H LEU 54 H LEU 54 8.619 15.299 14.474 425 HA LEU 54 HA LEU 54 6.872 16.738 12.632 426 1HB LEU 54 2HB LEU 54 7.203 13.897 13.607 427 2HB LEU 54 1HB LEU 54 5.677 14.361 12.832 428 HG LEU 54 HG LEU 54 7.380 13.383 11.251 429 1HD1 LEU 54 2HD1 LEU 54 5.533 15.029 10.593 430 2HD1 LEU 54 1HD1 LEU 54 6.787 16.291 10.584 431 3HD1 LEU 54 3HD1 LEU 54 6.912 14.911 9.474 432 1HD2 LEU 54 3HD2 LEU 54 9.371 14.464 12.382 433 2HD2 LEU 54 2HD2 LEU 54 9.335 14.647 10.613 434 3HD2 LEU 54 1HD2 LEU 54 8.870 16.010 11.655 435 H LYS 55 H LYS 55 4.381 16.171 12.959 436 HA LYS 55 HA LYS 55 3.502 17.645 15.229 437 1HB LYS 55 2HB LYS 55 1.266 17.091 14.469 438 2HB LYS 55 1HB LYS 55 2.283 17.410 13.047 439 1HG LYS 55 1HG LYS 55 2.654 14.906 12.853 440 2HG LYS 55 2HG LYS 55 1.447 14.689 14.142 441 1HD LYS 55 1HD LYS 55 -0.229 15.903 12.763 442 2HD LYS 55 2HD LYS 55 0.979 16.077 11.465 443 1HE LYS 55 1HE LYS 55 1.162 13.610 11.306 444 2HE LYS 55 2HE LYS 55 -0.035 13.433 12.608 445 1HZ LYS 55 1HZ LYS 55 -0.513 14.703 10.001 446 2HZ LYS 55 2HZ LYS 55 -1.024 13.202 10.454 447 3HZ LYS 55 3HZ LYS 55 -1.625 14.537 11.210 448 H VAL 56 H VAL 56 4.213 14.232 14.752 449 HA VAL 56 HA VAL 56 3.794 13.731 17.596 450 HB VAL 56 HB VAL 56 1.521 13.370 16.536 451 1HG1 VAL 56 3HG1 VAL 56 2.446 12.521 14.335 452 2HG1 VAL 56 1HG1 VAL 56 2.890 11.011 15.165 453 3HG1 VAL 56 2HG1 VAL 56 1.182 11.488 15.041 454 1HG2 VAL 56 1HG2 VAL 56 2.255 12.179 18.598 455 2HG2 VAL 56 3HG2 VAL 56 1.149 11.195 17.611 456 3HG2 VAL 56 2HG2 VAL 56 2.896 10.859 17.590 No H/Q in entry = 456 Start of MODEL 4 Raw file had 466 H/Q atoms Start of MODEL 4 1 1H MET 1 2H MET 1 1.409 21.662 -4.015 2 2H MET 1 1H MET 1 0.007 20.838 -3.722 3 3H MET 1 3H MET 1 0.367 22.180 -2.841 4 HA MET 1 HA MET 1 0.739 20.277 -1.507 5 1HB MET 1 1HB MET 1 1.126 18.795 -3.543 6 2HB MET 1 2HB MET 1 2.785 19.435 -3.594 7 1HG MET 1 1HG MET 1 3.003 18.733 -1.156 8 2HG MET 1 2HG MET 1 1.455 17.897 -1.329 9 1HE MET 1 2HE MET 1 1.018 15.813 -2.728 10 2HE MET 1 1HE MET 1 1.541 16.636 -4.218 11 3HE MET 1 3HE MET 1 2.194 15.032 -3.810 12 H ALA 2 H ALA 2 1.763 21.236 0.157 13 HA ALA 2 HA ALA 2 3.735 23.269 -0.181 14 1HB ALA 2 1HB ALA 2 2.873 21.647 2.245 15 2HB ALA 2 3HB ALA 2 3.915 23.087 2.308 16 3HB ALA 2 2HB ALA 2 2.237 23.229 1.735 17 H THR 3 H THR 3 5.324 22.182 -1.567 18 HA THR 3 HA THR 3 7.464 20.969 0.059 19 HB THR 3 HB THR 3 6.671 19.409 -2.389 20 HG1 THR 3 HG1 THR 3 5.384 18.081 -1.007 21 1HG2 THR 3 2HG2 THR 3 8.798 18.958 -1.163 22 2HG2 THR 3 1HG2 THR 3 7.861 18.628 0.312 23 3HG2 THR 3 3HG2 THR 3 7.693 17.566 -1.105 24 H ILE 4 H ILE 4 6.961 23.415 -1.564 25 HA ILE 4 HA ILE 4 7.983 24.721 -3.155 26 HB ILE 4 HB ILE 4 10.301 22.772 -3.194 27 1HG1 ILE 4 1HG1 ILE 4 9.547 24.718 -0.956 28 2HG1 ILE 4 2HG1 ILE 4 9.723 22.954 -0.819 29 1HG2 ILE 4 2HG2 ILE 4 10.214 24.903 -4.613 30 2HG2 ILE 4 1HG2 ILE 4 10.220 25.820 -3.092 31 3HG2 ILE 4 3HG2 ILE 4 11.606 24.789 -3.519 32 1HD1 ILE 4 1HD1 ILE 4 12.147 23.254 -1.575 33 2HD1 ILE 4 3HD1 ILE 4 11.909 25.003 -1.326 34 3HD1 ILE 4 2HD1 ILE 4 11.750 23.880 0.042 35 H LYS 5 H LYS 5 6.309 22.336 -3.842 36 HA LYS 5 HA LYS 5 7.394 21.248 -6.312 37 1HB LYS 5 1HB LYS 5 6.140 19.627 -5.276 38 2HB LYS 5 2HB LYS 5 5.082 20.801 -4.476 39 1HG LYS 5 2HG LYS 5 3.780 19.513 -6.069 40 2HG LYS 5 1HG LYS 5 3.900 21.178 -6.642 41 1HD LYS 5 2HD LYS 5 6.091 20.130 -7.876 42 2HD LYS 5 1HD LYS 5 5.086 18.669 -7.766 43 1HE LYS 5 1HE LYS 5 4.395 21.319 -9.105 44 2HE LYS 5 2HE LYS 5 4.567 19.726 -9.869 45 1HZ LYS 5 1HZ LYS 5 2.660 19.054 -8.436 46 2HZ LYS 5 3HZ LYS 5 2.432 20.657 -8.085 47 3HZ LYS 5 2HZ LYS 5 2.308 20.120 -9.643 48 H ASP 6 H ASP 6 4.459 23.220 -5.458 49 HA ASP 6 HA ASP 6 4.053 23.811 -8.306 50 1HB ASP 6 1HB ASP 6 2.572 24.963 -5.914 51 2HB ASP 6 2HB ASP 6 2.046 24.948 -7.605 52 H VAL 7 H VAL 7 5.328 25.466 -5.418 53 HA VAL 7 HA VAL 7 5.325 28.120 -6.330 54 HB VAL 7 HB VAL 7 7.202 26.538 -4.538 55 1HG1 VAL 7 3HG1 VAL 7 7.273 29.514 -5.211 56 2HG1 VAL 7 1HG1 VAL 7 8.102 28.781 -3.818 57 3HG1 VAL 7 2HG1 VAL 7 8.575 28.327 -5.470 58 1HG2 VAL 7 1HG2 VAL 7 4.826 27.058 -3.834 59 2HG2 VAL 7 3HG2 VAL 7 6.068 27.755 -2.768 60 3HG2 VAL 7 2HG2 VAL 7 5.228 28.784 -3.950 61 H ALA 8 H ALA 8 7.902 25.619 -6.742 62 HA ALA 8 HA ALA 8 9.620 27.276 -8.296 63 1HB ALA 8 2HB ALA 8 10.248 25.160 -7.087 64 2HB ALA 8 1HB ALA 8 9.373 24.240 -8.333 65 3HB ALA 8 3HB ALA 8 10.796 25.209 -8.777 66 H LYS 9 H LYS 9 7.110 24.871 -9.229 67 HA LYS 9 HA LYS 9 7.626 25.091 -12.033 68 1HB LYS 9 1HB LYS 9 5.316 24.047 -10.373 69 2HB LYS 9 2HB LYS 9 5.289 24.018 -12.152 70 1HG LYS 9 2HG LYS 9 7.725 22.958 -10.702 71 2HG LYS 9 1HG LYS 9 6.261 21.948 -10.792 72 1HD LYS 9 1HD LYS 9 6.306 21.885 -13.173 73 2HD LYS 9 2HD LYS 9 7.420 23.267 -13.272 74 1HE LYS 9 2HE LYS 9 8.614 21.166 -13.740 75 2HE LYS 9 1HE LYS 9 9.215 21.908 -12.243 76 1HZ LYS 9 1HZ LYS 9 7.256 19.723 -12.388 77 2HZ LYS 9 2HZ LYS 9 8.853 19.553 -12.019 78 3HZ LYS 9 3HZ LYS 9 7.859 20.395 -11.008 79 H ARG 10 H ARG 10 5.758 27.097 -9.784 80 HA ARG 10 HA ARG 10 4.019 28.330 -11.669 81 1HB ARG 10 1HB ARG 10 3.886 28.558 -9.167 82 2HB ARG 10 2HB ARG 10 5.321 29.604 -9.218 83 1HG ARG 10 1HG ARG 10 3.072 30.307 -11.074 84 2HG ARG 10 2HG ARG 10 2.783 30.567 -9.341 85 1HD ARG 10 2HD ARG 10 5.407 31.523 -10.440 86 2HD ARG 10 1HD ARG 10 3.962 32.426 -10.920 87 HE ARG 10 HE ARG 10 5.185 32.308 -8.262 88 1HH1 ARG 10 2HH2 ARG 10 2.158 32.833 -10.023 89 2HH1 ARG 10 1HH2 ARG 10 1.530 33.989 -8.871 90 1HH2 ARG 10 2HH1 ARG 10 4.388 33.897 -6.788 91 2HH2 ARG 10 1HH1 ARG 10 2.778 34.555 -7.000 92 H ALA 11 H ALA 11 7.380 29.064 -10.637 93 HA ALA 11 HA ALA 11 7.603 31.249 -12.589 94 1HB ALA 11 3HB ALA 11 9.560 29.963 -10.644 95 2HB ALA 11 1HB ALA 11 9.954 31.342 -11.697 96 3HB ALA 11 2HB ALA 11 8.702 31.508 -10.443 97 H ASN 12 H ASN 12 7.569 27.931 -12.830 98 HA ASN 12 HA ASN 12 8.155 26.482 -14.478 99 1HB ASN 12 1HB ASN 12 7.621 28.649 -15.864 100 2HB ASN 12 2HB ASN 12 9.378 28.717 -16.109 101 1HD2 ASN 12 1HD2 ASN 12 9.518 25.710 -18.105 102 2HD2 ASN 12 2HD2 ASN 12 10.418 26.627 -16.912 103 H VAL 13 H VAL 13 9.822 26.583 -12.325 104 HA VAL 13 HA VAL 13 12.411 25.884 -13.583 105 HB VAL 13 HB VAL 13 13.642 27.062 -11.759 106 1HG1 VAL 13 3HG1 VAL 13 13.283 28.091 -14.025 107 2HG1 VAL 13 1HG1 VAL 13 11.869 28.945 -13.362 108 3HG1 VAL 13 2HG1 VAL 13 13.490 29.284 -12.722 109 1HG2 VAL 13 1HG2 VAL 13 11.756 27.174 -10.130 110 2HG2 VAL 13 2HG2 VAL 13 12.492 28.768 -10.417 111 3HG2 VAL 13 3HG2 VAL 13 10.946 28.353 -11.186 112 H SER 14 H SER 14 13.843 24.830 -11.775 113 HA SER 14 HA SER 14 12.181 22.746 -10.529 114 1HB SER 14 1HB SER 14 15.209 23.067 -10.683 115 2HB SER 14 2HB SER 14 14.319 21.600 -10.206 116 HG SER 14 HG SER 14 13.361 21.652 -12.318 117 H THR 15 H THR 15 12.665 22.046 -8.280 118 HA THR 15 HA THR 15 12.302 24.120 -6.413 119 HB THR 15 HB THR 15 11.695 21.721 -6.087 120 HG1 THR 15 HG1 THR 15 13.407 22.924 -4.171 121 1HG2 THR 15 1HG2 THR 15 13.870 20.793 -6.994 122 2HG2 THR 15 3HG2 THR 15 14.658 21.317 -5.488 123 3HG2 THR 15 2HG2 THR 15 13.370 20.092 -5.440 124 H THR 16 H THR 16 15.289 22.635 -7.653 125 HA THR 16 HA THR 16 17.096 23.580 -5.689 126 HB THR 16 HB THR 16 18.739 23.491 -7.672 127 HG1 THR 16 HG1 THR 16 17.865 22.562 -9.543 128 1HG2 THR 16 3HG2 THR 16 16.952 21.076 -7.119 129 2HG2 THR 16 1HG2 THR 16 18.595 21.020 -7.799 130 3HG2 THR 16 2HG2 THR 16 18.342 21.587 -6.131 131 H THR 17 H THR 17 15.865 25.084 -8.708 132 HA THR 17 HA THR 17 17.370 27.451 -8.643 133 HB THR 17 HB THR 17 14.502 27.581 -9.504 134 HG1 THR 17 HG1 THR 17 14.874 25.548 -10.157 135 1HG2 THR 17 1HG2 THR 17 16.142 29.384 -9.998 136 2HG2 THR 17 3HG2 THR 17 17.166 28.207 -10.855 137 3HG2 THR 17 2HG2 THR 17 15.552 28.611 -11.488 138 H VAL 18 H VAL 18 14.258 26.633 -7.024 139 HA VAL 18 HA VAL 18 13.822 29.241 -5.932 140 HB VAL 18 HB VAL 18 12.894 26.476 -5.040 141 1HG1 VAL 18 1HG1 VAL 18 12.140 29.273 -4.112 142 2HG1 VAL 18 3HG1 VAL 18 11.091 27.859 -3.860 143 3HG1 VAL 18 2HG1 VAL 18 12.707 27.910 -3.119 144 1HG2 VAL 18 2HG2 VAL 18 11.587 28.711 -6.652 145 2HG2 VAL 18 3HG2 VAL 18 12.105 27.126 -7.273 146 3HG2 VAL 18 1HG2 VAL 18 10.763 27.232 -6.109 147 H SER 19 H SER 19 15.488 26.295 -4.696 148 HA SER 19 HA SER 19 16.060 27.253 -2.102 149 1HB SER 19 1HB SER 19 16.374 24.902 -2.981 150 2HB SER 19 2HB SER 19 17.845 25.472 -3.806 151 HG SER 19 HG SER 19 18.534 26.219 -1.688 152 H HIS 20 H HIS 20 17.726 27.801 -5.234 153 HA HIS 20 HA HIS 20 20.085 28.988 -4.220 154 1HB HIS 20 1HB HIS 20 18.588 29.593 -6.792 155 2HB HIS 20 2HB HIS 20 20.264 30.038 -6.446 156 HD1 HIS 20 HD1 HIS 20 19.880 28.303 -8.888 157 HD2 HIS 20 HD2 HIS 20 20.338 26.696 -5.051 158 HE1 HIS 20 HE1 HIS 20 20.698 25.907 -9.148 159 H VAL 21 H VAL 21 16.798 30.242 -4.534 160 HA VAL 21 HA VAL 21 17.586 33.032 -4.180 161 HB VAL 21 HB VAL 21 14.855 31.714 -3.824 162 1HG1 VAL 21 2HG1 VAL 21 15.722 34.591 -4.353 163 2HG1 VAL 21 3HG1 VAL 21 14.038 34.013 -4.312 164 3HG1 VAL 21 1HG1 VAL 21 15.032 33.963 -2.837 165 1HG2 VAL 21 3HG2 VAL 21 16.260 32.866 -6.267 166 2HG2 VAL 21 2HG2 VAL 21 15.609 31.226 -6.062 167 3HG2 VAL 21 1HG2 VAL 21 14.502 32.610 -6.183 168 H ILE 22 H ILE 22 16.262 30.384 -2.138 169 HA ILE 22 HA ILE 22 15.891 31.886 0.226 170 HB ILE 22 HB ILE 22 16.645 28.949 -0.129 171 1HG1 ILE 22 1HG1 ILE 22 13.933 30.320 0.225 172 2HG1 ILE 22 2HG1 ILE 22 14.557 29.674 -1.308 173 1HG2 ILE 22 1HG2 ILE 22 17.045 29.810 2.184 174 2HG2 ILE 22 3HG2 ILE 22 15.372 30.409 2.236 175 3HG2 ILE 22 2HG2 ILE 22 15.695 28.662 2.132 176 1HD1 ILE 22 3HD1 ILE 22 14.804 27.421 -0.083 177 2HD1 ILE 22 1HD1 ILE 22 13.800 28.139 1.201 178 3HD1 ILE 22 2HD1 ILE 22 13.149 27.960 -0.445 179 H ASN 23 H ASN 23 18.713 29.784 -0.677 180 HA ASN 23 HA ASN 23 20.298 30.844 1.513 181 1HB ASN 23 1HB ASN 23 22.139 29.529 0.460 182 2HB ASN 23 2HB ASN 23 20.678 28.579 0.789 183 1HD2 ASN 23 1HD2 ASN 23 20.804 27.327 -2.488 184 2HD2 ASN 23 2HD2 ASN 23 20.764 27.007 -0.768 185 H LYS 24 H LYS 24 19.503 31.980 -1.640 186 HA LYS 24 HA LYS 24 20.142 33.817 -2.813 187 1HB LYS 24 2HB LYS 24 20.558 34.439 -0.027 188 2HB LYS 24 1HB LYS 24 21.803 35.259 -0.982 189 1HG LYS 24 2HG LYS 24 20.193 36.382 -2.329 190 2HG LYS 24 1HG LYS 24 18.875 35.319 -1.797 191 1HD LYS 24 1HD LYS 24 20.373 37.322 -0.037 192 2HD LYS 24 2HD LYS 24 18.745 37.553 -0.712 193 1HE LYS 24 2HE LYS 24 19.643 35.598 1.433 194 2HE LYS 24 1HE LYS 24 18.365 36.822 1.513 195 1HZ LYS 24 3HZ LYS 24 17.099 35.521 -0.040 196 2HZ LYS 24 1HZ LYS 24 18.288 34.378 -0.128 197 3HZ LYS 24 2HZ LYS 24 17.478 34.620 1.289 198 H THR 25 H THR 25 21.817 31.390 -2.921 199 HA THR 25 HA THR 25 24.585 32.214 -3.068 200 HB THR 25 HB THR 25 23.783 29.842 -2.782 201 HG1 THR 25 HG1 THR 25 25.506 30.612 -4.881 202 1HG2 THR 25 3HG2 THR 25 21.954 30.119 -4.584 203 2HG2 THR 25 2HG2 THR 25 23.252 29.903 -5.774 204 3HG2 THR 25 1HG2 THR 25 22.886 28.607 -4.616 205 H ARG 26 H ARG 26 21.789 32.311 -5.216 206 HA ARG 26 HA ARG 26 23.356 33.915 -7.156 207 1HB ARG 26 2HB ARG 26 21.726 31.420 -7.780 208 2HB ARG 26 1HB ARG 26 22.067 32.667 -9.000 209 1HG ARG 26 2HG ARG 26 24.510 32.386 -8.581 210 2HG ARG 26 1HG ARG 26 24.146 31.095 -7.416 211 1HD ARG 26 1HD ARG 26 22.915 29.882 -9.274 212 2HD ARG 26 2HD ARG 26 23.526 31.114 -10.396 213 HE ARG 26 HE ARG 26 25.634 30.146 -10.321 214 1HH1 ARG 26 1HH2 ARG 26 23.622 28.860 -7.697 215 2HH1 ARG 26 2HH2 ARG 26 24.743 27.587 -7.280 216 1HH2 ARG 26 1HH1 ARG 26 27.115 28.476 -9.744 217 2HH2 ARG 26 2HH1 ARG 26 26.743 27.379 -8.434 218 H PHE 27 H PHE 27 22.311 35.801 -6.585 219 HA PHE 27 HA PHE 27 19.535 35.945 -5.923 220 1HB PHE 27 1HB PHE 27 21.217 37.600 -5.210 221 2HB PHE 27 2HB PHE 27 21.458 38.093 -6.896 222 HD1 PHE 27 HD1 PHE 27 18.915 37.936 -4.150 223 HD2 PHE 27 HD2 PHE 27 20.035 39.710 -7.915 224 HE1 PHE 27 HE1 PHE 27 17.059 39.574 -3.934 225 HE2 PHE 27 HE2 PHE 27 18.178 41.346 -7.694 226 HZ PHE 27 HZ PHE 27 16.689 41.278 -5.706 227 H VAL 28 H VAL 28 17.984 35.371 -7.325 228 HA VAL 28 HA VAL 28 18.231 35.671 -10.191 229 HB VAL 28 HB VAL 28 15.807 34.992 -10.169 230 1HG1 VAL 28 2HG1 VAL 28 17.646 33.306 -10.148 231 2HG1 VAL 28 1HG1 VAL 28 17.633 33.322 -8.369 232 3HG1 VAL 28 3HG1 VAL 28 16.214 32.729 -9.263 233 1HG2 VAL 28 3HG2 VAL 28 15.166 36.096 -8.052 234 2HG2 VAL 28 1HG2 VAL 28 14.784 34.363 -8.003 235 3HG2 VAL 28 2HG2 VAL 28 16.203 34.984 -7.137 236 H ALA 29 H ALA 29 16.330 36.827 -11.385 237 HA ALA 29 HA ALA 29 16.539 39.623 -10.844 238 1HB ALA 29 1HB ALA 29 16.145 38.668 -13.096 239 2HB ALA 29 2HB ALA 29 14.550 38.079 -12.566 240 3HB ALA 29 3HB ALA 29 14.867 39.827 -12.655 241 H GLU 30 H GLU 30 14.736 41.094 -10.359 242 HA GLU 30 HA GLU 30 13.444 40.572 -7.949 243 1HB GLU 30 1HB GLU 30 13.017 42.517 -10.219 244 2HB GLU 30 2HB GLU 30 11.804 42.436 -8.917 245 1HG GLU 30 1HG GLU 30 14.791 42.766 -8.410 246 2HG GLU 30 2HG GLU 30 13.661 44.130 -8.546 247 H GLU 31 H GLU 31 12.229 40.109 -11.291 248 HA GLU 31 HA GLU 31 9.571 39.487 -10.728 249 1HB GLU 31 1HB GLU 31 10.417 39.779 -12.991 250 2HB GLU 31 2HB GLU 31 11.478 38.364 -12.830 251 1HG GLU 31 1HG GLU 31 8.477 38.106 -12.456 252 2HG GLU 31 2HG GLU 31 9.187 38.105 -14.082 253 H THR 32 H THR 32 12.377 37.189 -10.884 254 HA THR 32 HA THR 32 10.777 34.916 -10.314 255 HB THR 32 HB THR 32 13.738 35.275 -9.797 256 HG1 THR 32 HG1 THR 32 12.238 35.245 -12.140 257 1HG2 THR 32 3HG2 THR 32 12.029 32.895 -10.641 258 2HG2 THR 32 1HG2 THR 32 13.797 32.878 -10.445 259 3HG2 THR 32 2HG2 THR 32 12.748 33.141 -9.032 260 H ARG 33 H ARG 33 12.978 36.850 -8.132 261 HA ARG 33 HA ARG 33 12.433 35.186 -5.888 262 1HB ARG 33 1HB ARG 33 13.563 36.808 -4.553 263 2HB ARG 33 2HB ARG 33 14.386 36.748 -6.120 264 1HG ARG 33 2HG ARG 33 14.229 39.015 -6.002 265 2HG ARG 33 1HG ARG 33 12.586 38.743 -6.600 266 1HD ARG 33 1HD ARG 33 11.701 38.769 -4.319 267 2HD ARG 33 2HD ARG 33 13.343 38.860 -3.652 268 HE ARG 33 HE ARG 33 13.131 41.062 -5.342 269 1HH1 ARG 33 1HH2 ARG 33 11.603 39.827 -2.394 270 2HH1 ARG 33 2HH2 ARG 33 11.011 41.387 -1.882 271 1HH2 ARG 33 1HH1 ARG 33 12.254 43.106 -4.718 272 2HH2 ARG 33 2HH1 ARG 33 11.484 43.277 -3.151 273 H ASN 34 H ASN 34 10.753 38.153 -7.085 274 HA ASN 34 HA ASN 34 9.079 38.391 -4.753 275 1HB ASN 34 2HB ASN 34 8.912 39.416 -7.598 276 2HB ASN 34 1HB ASN 34 7.587 39.672 -6.447 277 1HD2 ASN 34 1HD2 ASN 34 10.744 42.164 -6.379 278 2HD2 ASN 34 2HD2 ASN 34 10.397 41.026 -7.671 279 H ALA 35 H ALA 35 8.633 36.814 -7.968 280 HA ALA 35 HA ALA 35 5.983 35.922 -7.546 281 1HB ALA 35 2HB ALA 35 8.248 34.659 -9.147 282 2HB ALA 35 3HB ALA 35 6.522 34.263 -9.314 283 3HB ALA 35 1HB ALA 35 7.105 35.889 -9.733 284 H VAL 36 H VAL 36 9.138 34.433 -6.696 285 HA VAL 36 HA VAL 36 8.085 31.942 -5.786 286 HB VAL 36 HB VAL 36 10.647 33.495 -5.322 287 1HG1 VAL 36 2HG1 VAL 36 9.826 30.829 -4.093 288 2HG1 VAL 36 1HG1 VAL 36 11.507 31.397 -4.203 289 3HG1 VAL 36 3HG1 VAL 36 10.331 32.303 -3.230 290 1HG2 VAL 36 1HG2 VAL 36 10.170 32.323 -7.510 291 2HG2 VAL 36 2HG2 VAL 36 11.605 31.701 -6.662 292 3HG2 VAL 36 3HG2 VAL 36 10.077 30.791 -6.612 293 H TRP 37 H TRP 37 9.194 34.828 -3.868 294 HA TRP 37 HA TRP 37 8.357 33.811 -1.368 295 1HB TRP 37 1HB TRP 37 8.621 36.665 -2.359 296 2HB TRP 37 2HB TRP 37 8.372 36.220 -0.666 297 HD1 TRP 37 HD1 TRP 37 11.001 37.410 -2.587 298 HE1 TRP 37 HE1 TRP 37 13.345 36.607 -1.890 299 HE3 TRP 37 HE3 TRP 37 9.657 33.386 0.292 300 HZ2 TRP 37 HZ2 TRP 37 14.469 34.516 -0.309 301 HZ3 TRP 37 HZ3 TRP 37 11.409 32.015 1.382 302 HH2 TRP 37 HH2 TRP 37 13.810 32.573 1.087 303 H ALA 38 H ALA 38 6.554 35.641 -3.858 304 HA ALA 38 HA ALA 38 4.234 36.125 -2.265 305 1HB ALA 38 1HB ALA 38 4.574 35.810 -5.275 306 2HB ALA 38 2HB ALA 38 3.123 36.453 -4.472 307 3HB ALA 38 3HB ALA 38 4.667 37.328 -4.351 308 H ALA 39 H ALA 39 4.997 33.534 -4.669 309 HA ALA 39 HA ALA 39 2.587 32.108 -4.452 310 1HB ALA 39 1HB ALA 39 5.405 31.073 -4.968 311 2HB ALA 39 3HB ALA 39 3.898 30.198 -5.328 312 3HB ALA 39 2HB ALA 39 4.278 31.705 -6.189 313 H ILE 40 H ILE 40 5.619 31.769 -2.529 314 HA ILE 40 HA ILE 40 4.906 29.473 -1.081 315 HB ILE 40 HB ILE 40 6.649 31.873 -0.426 316 1HG1 ILE 40 1HG1 ILE 40 7.446 28.977 -0.885 317 2HG1 ILE 40 2HG1 ILE 40 7.154 30.073 -2.252 318 1HG2 ILE 40 1HG2 ILE 40 6.176 29.334 1.207 319 2HG2 ILE 40 3HG2 ILE 40 7.565 30.417 1.442 320 3HG2 ILE 40 2HG2 ILE 40 5.920 31.013 1.734 321 1HD1 ILE 40 1HD1 ILE 40 9.121 30.607 0.014 322 2HD1 ILE 40 3HD1 ILE 40 9.557 30.010 -1.602 323 3HD1 ILE 40 2HD1 ILE 40 8.854 31.631 -1.412 324 H LYS 41 H LYS 41 4.133 32.925 -0.372 325 HA LYS 41 HA LYS 41 2.864 32.239 2.154 326 1HB LYS 41 2HB LYS 41 2.991 34.775 0.476 327 2HB LYS 41 1HB LYS 41 2.176 34.674 2.056 328 1HG LYS 41 1HG LYS 41 4.383 33.769 2.992 329 2HG LYS 41 2HG LYS 41 5.134 34.246 1.454 330 1HD LYS 41 2HD LYS 41 3.623 36.102 3.357 331 2HD LYS 41 1HD LYS 41 5.391 36.007 3.202 332 1HE LYS 41 1HE LYS 41 3.438 36.825 1.000 333 2HE LYS 41 2HE LYS 41 4.498 37.913 1.916 334 1HZ LYS 41 1HZ LYS 41 6.375 36.707 1.020 335 2HZ LYS 41 2HZ LYS 41 5.369 35.759 0.116 336 3HZ LYS 41 3HZ LYS 41 5.458 37.381 -0.173 337 H GLU 42 H GLU 42 1.812 33.132 -1.153 338 HA GLU 42 HA GLU 42 -0.931 33.339 -0.640 339 1HB GLU 42 1HB GLU 42 0.662 32.546 -3.094 340 2HB GLU 42 2HB GLU 42 -1.109 32.693 -3.129 341 1HG GLU 42 1HG GLU 42 0.653 34.931 -2.073 342 2HG GLU 42 2HG GLU 42 0.274 34.777 -3.801 343 H LEU 43 H LEU 43 1.004 30.455 -1.615 344 HA LEU 43 HA LEU 43 -1.373 28.741 -1.416 345 1HB LEU 43 1HB LEU 43 1.515 28.372 -2.242 346 2HB LEU 43 2HB LEU 43 0.508 26.961 -1.872 347 HG LEU 43 HG LEU 43 0.570 27.591 -4.318 348 1HD1 LEU 43 2HD1 LEU 43 -1.304 26.294 -3.196 349 2HD1 LEU 43 3HD1 LEU 43 -2.215 27.820 -3.104 350 3HD1 LEU 43 1HD1 LEU 43 -1.765 27.148 -4.687 351 1HD2 LEU 43 3HD2 LEU 43 0.531 30.089 -3.895 352 2HD2 LEU 43 2HD2 LEU 43 -0.631 29.520 -5.113 353 3HD2 LEU 43 1HD2 LEU 43 -1.192 29.928 -3.478 354 H HIS 44 H HIS 44 0.651 30.111 0.861 355 HA HIS 44 HA HIS 44 1.130 29.636 3.052 356 1HB HIS 44 1HB HIS 44 -1.016 27.525 2.844 357 2HB HIS 44 2HB HIS 44 -0.520 28.425 4.284 358 HD1 HIS 44 HD1 HIS 44 -3.013 28.431 1.594 359 HD2 HIS 44 HD2 HIS 44 -1.195 31.334 4.000 360 HE1 HIS 44 HE1 HIS 44 -4.441 30.534 1.481 361 H TYR 45 H TYR 45 2.675 28.295 1.083 362 HA TYR 45 HA TYR 45 3.043 25.518 1.500 363 1HB TYR 45 1HB TYR 45 4.564 27.782 0.338 364 2HB TYR 45 2HB TYR 45 5.556 26.434 0.912 365 HD1 TYR 45 HD1 TYR 45 2.102 26.176 -0.496 366 HD2 TYR 45 HD2 TYR 45 6.304 25.528 -1.151 367 HE1 TYR 45 HE1 TYR 45 1.585 24.864 -2.532 368 HE2 TYR 45 HE2 TYR 45 5.771 24.231 -3.183 369 HH TYR 45 HH TYR 45 2.442 23.681 -4.292 370 H SER 46 H SER 46 3.261 24.634 3.450 371 HA SER 46 HA SER 46 5.451 25.637 5.200 372 1HB SER 46 1HB SER 46 3.185 26.292 6.071 373 2HB SER 46 2HB SER 46 2.754 24.565 6.131 374 HG SER 46 HG SER 46 4.933 25.805 7.475 375 HA PRO 47 HA PRO 47 5.978 21.238 3.843 376 1HB PRO 47 1HB PRO 47 8.837 21.619 4.164 377 2HB PRO 47 2HB PRO 47 7.911 21.335 2.662 378 1HG PRO 47 1HG PRO 47 9.127 23.797 3.556 379 2HG PRO 47 2HG PRO 47 8.169 23.520 2.075 380 1HD PRO 47 2HD PRO 47 7.392 24.930 4.492 381 2HD PRO 47 1HD PRO 47 6.455 24.703 2.988 382 H SER 48 H SER 48 6.733 19.412 5.089 383 HA SER 48 HA SER 48 7.218 18.236 6.990 384 1HB SER 48 1HB SER 48 9.130 19.987 7.188 385 2HB SER 48 2HB SER 48 8.098 20.767 8.411 386 HG SER 48 HG SER 48 8.100 18.851 9.577 387 H ALA 49 H ALA 49 5.273 17.558 7.681 388 HA ALA 49 HA ALA 49 3.366 17.427 8.932 389 1HB ALA 49 1HB ALA 49 4.900 18.529 10.703 390 2HB ALA 49 2HB ALA 49 4.056 20.045 10.301 391 3HB ALA 49 3HB ALA 49 3.141 18.660 10.933 392 H VAL 50 H VAL 50 1.384 19.111 9.637 393 HA VAL 50 HA VAL 50 -0.422 20.173 8.709 394 HB VAL 50 HB VAL 50 1.607 21.989 7.341 395 1HG1 VAL 50 2HG1 VAL 50 -0.810 22.385 6.882 396 2HG1 VAL 50 3HG1 VAL 50 -1.122 22.473 8.631 397 3HG1 VAL 50 1HG1 VAL 50 -0.108 23.706 7.843 398 1HG2 VAL 50 2HG2 VAL 50 0.786 21.848 10.274 399 2HG2 VAL 50 1HG2 VAL 50 2.431 21.739 9.603 400 3HG2 VAL 50 3HG2 VAL 50 1.544 23.277 9.536 401 H ALA 51 H ALA 51 -0.099 17.907 7.413 402 HA ALA 51 HA ALA 51 0.402 18.231 4.568 403 1HB ALA 51 3HB ALA 51 -0.802 15.946 6.189 404 2HB ALA 51 2HB ALA 51 -0.312 15.855 4.479 405 3HB ALA 51 1HB ALA 51 0.911 16.131 5.742 406 H ARG 52 H ARG 52 -1.165 20.083 4.388 407 HA ARG 52 HA ARG 52 -3.061 20.838 3.349 408 1HB ARG 52 1HB ARG 52 -3.023 18.417 2.325 409 2HB ARG 52 2HB ARG 52 -4.377 18.117 3.443 410 1HG ARG 52 1HG ARG 52 -5.626 20.000 2.489 411 2HG ARG 52 2HG ARG 52 -4.253 20.407 1.429 412 1HD ARG 52 1HD ARG 52 -4.435 18.171 0.358 413 2HD ARG 52 2HD ARG 52 -5.835 17.799 1.391 414 HE ARG 52 HE ARG 52 -6.356 20.244 0.048 415 1HH1 ARG 52 2HH1 ARG 52 -5.931 16.797 -0.652 416 2HH1 ARG 52 1HH1 ARG 52 -6.950 16.821 -2.072 417 1HH2 ARG 52 2HH2 ARG 52 -7.706 20.268 -1.826 418 2HH2 ARG 52 1HH2 ARG 52 -7.968 18.798 -2.738 419 H SER 53 H SER 53 -3.951 18.277 5.749 420 HA SER 53 HA SER 53 -5.349 18.321 7.557 421 1HB SER 53 1HB SER 53 -4.667 21.292 7.642 422 2HB SER 53 2HB SER 53 -5.234 20.280 8.992 423 HG SER 53 HG SER 53 -2.819 19.945 7.528 424 H LEU 54 H LEU 54 -6.933 18.013 5.595 425 HA LEU 54 HA LEU 54 -8.673 20.101 4.800 426 1HB LEU 54 2HB LEU 54 -9.010 17.084 5.013 427 2HB LEU 54 1HB LEU 54 -10.261 18.142 4.324 428 HG LEU 54 HG LEU 54 -7.390 18.235 3.324 429 1HD1 LEU 54 2HD1 LEU 54 -9.659 16.441 2.350 430 2HD1 LEU 54 1HD1 LEU 54 -8.100 16.670 1.522 431 3HD1 LEU 54 3HD1 LEU 54 -8.151 15.897 3.125 432 1HD2 LEU 54 3HD2 LEU 54 -10.114 18.970 2.154 433 2HD2 LEU 54 1HD2 LEU 54 -8.825 20.096 2.645 434 3HD2 LEU 54 2HD2 LEU 54 -8.584 19.027 1.248 435 H LYS 55 H LYS 55 -10.717 20.756 5.528 436 HA LYS 55 HA LYS 55 -11.877 19.624 7.946 437 1HB LYS 55 2HB LYS 55 -11.704 21.800 9.219 438 2HB LYS 55 1HB LYS 55 -10.159 20.947 9.012 439 1HG LYS 55 2HG LYS 55 -9.488 22.429 7.211 440 2HG LYS 55 1HG LYS 55 -11.102 23.170 7.150 441 1HD LYS 55 1HD LYS 55 -9.606 24.672 8.338 442 2HD LYS 55 2HD LYS 55 -10.768 23.998 9.502 443 1HE LYS 55 1HE LYS 55 -8.191 22.502 9.105 444 2HE LYS 55 2HE LYS 55 -8.101 24.056 9.959 445 1HZ LYS 55 3HZ LYS 55 -9.860 21.822 10.696 446 2HZ LYS 55 1HZ LYS 55 -8.449 22.220 11.448 447 3HZ LYS 55 2HZ LYS 55 -9.730 23.258 11.494 448 H VAL 56 H VAL 56 -12.790 19.857 5.295 449 HA VAL 56 HA VAL 56 -15.081 21.709 5.677 450 HB VAL 56 HB VAL 56 -13.419 21.444 3.124 451 1HG1 VAL 56 3HG1 VAL 56 -15.919 23.065 3.791 452 2HG1 VAL 56 2HG1 VAL 56 -14.959 23.247 2.304 453 3HG1 VAL 56 1HG1 VAL 56 -15.806 21.719 2.634 454 1HG2 VAL 56 1HG2 VAL 56 -13.770 23.726 5.121 455 2HG2 VAL 56 3HG2 VAL 56 -12.264 22.856 4.745 456 3HG2 VAL 56 2HG2 VAL 56 -13.014 23.906 3.521 No H/Q in entry = 456 Start of MODEL 5 Raw file had 466 H/Q atoms Start of MODEL 5 1 1H MET 1 1H MET 1 -2.551 20.494 -7.947 2 2H MET 1 2H MET 1 -3.521 19.294 -7.361 3 3H MET 1 3H MET 1 -3.841 20.869 -6.994 4 HA MET 1 HA MET 1 -2.882 19.817 -5.120 5 1HB MET 1 1HB MET 1 -1.668 18.099 -6.552 6 2HB MET 1 2HB MET 1 -0.463 19.351 -6.915 7 1HG MET 1 2HG MET 1 0.282 17.918 -5.060 8 2HG MET 1 1HG MET 1 0.051 19.584 -4.530 9 1HE MET 1 2HE MET 1 -1.206 15.935 -4.490 10 2HE MET 1 3HE MET 1 -2.676 15.995 -3.490 11 3HE MET 1 1HE MET 1 -2.679 16.714 -5.115 12 H ALA 2 H ALA 2 -1.582 21.071 -3.678 13 HA ALA 2 HA ALA 2 -0.266 23.466 -4.855 14 1HB ALA 2 2HB ALA 2 -2.349 23.469 -2.629 15 2HB ALA 2 1HB ALA 2 -1.378 24.874 -3.132 16 3HB ALA 2 3HB ALA 2 -2.547 24.150 -4.261 17 H THR 3 H THR 3 1.658 22.216 -4.360 18 HA THR 3 HA THR 3 2.372 22.360 -1.460 19 HB THR 3 HB THR 3 3.812 20.350 -1.880 20 HG1 THR 3 HG1 THR 3 2.405 20.387 -4.358 21 1HG2 THR 3 3HG2 THR 3 0.842 19.980 -2.467 22 2HG2 THR 3 2HG2 THR 3 1.952 18.714 -1.895 23 3HG2 THR 3 1HG2 THR 3 1.577 20.108 -0.853 24 H ILE 4 H ILE 4 4.930 22.226 -1.309 25 HA ILE 4 HA ILE 4 6.000 24.542 -2.488 26 HB ILE 4 HB ILE 4 6.889 23.385 -0.460 27 1HG1 ILE 4 1HG1 ILE 4 9.026 23.653 -2.616 28 2HG1 ILE 4 2HG1 ILE 4 8.212 25.050 -1.874 29 1HG2 ILE 4 3HG2 ILE 4 6.747 21.054 -1.501 30 2HG2 ILE 4 1HG2 ILE 4 8.222 21.460 -2.410 31 3HG2 ILE 4 2HG2 ILE 4 8.256 21.409 -0.635 32 1HD1 ILE 4 3HD1 ILE 4 8.942 24.204 0.384 33 2HD1 ILE 4 1HD1 ILE 4 9.874 22.932 -0.440 34 3HD1 ILE 4 2HD1 ILE 4 10.298 24.642 -0.682 35 H LYS 5 H LYS 5 5.869 21.199 -3.631 36 HA LYS 5 HA LYS 5 7.770 21.346 -5.725 37 1HB LYS 5 1HB LYS 5 5.192 19.757 -5.381 38 2HB LYS 5 2HB LYS 5 6.374 19.466 -6.672 39 1HG LYS 5 1HG LYS 5 8.136 19.084 -4.944 40 2HG LYS 5 2HG LYS 5 6.918 19.332 -3.668 41 1HD LYS 5 2HD LYS 5 5.585 17.433 -4.644 42 2HD LYS 5 1HD LYS 5 6.907 17.140 -5.800 43 1HE LYS 5 1HE LYS 5 7.216 17.107 -2.764 44 2HE LYS 5 2HE LYS 5 6.997 15.659 -3.767 45 1HZ LYS 5 3HZ LYS 5 9.013 16.254 -4.927 46 2HZ LYS 5 2HZ LYS 5 9.227 17.563 -3.949 47 3HZ LYS 5 1HZ LYS 5 9.290 16.042 -3.316 48 H ASP 6 H ASP 6 4.189 21.618 -5.889 49 HA ASP 6 HA ASP 6 3.993 22.476 -8.553 50 1HB ASP 6 1HB ASP 6 2.215 23.336 -6.243 51 2HB ASP 6 2HB ASP 6 1.771 23.227 -7.961 52 H VAL 7 H VAL 7 4.417 24.411 -5.551 53 HA VAL 7 HA VAL 7 4.280 26.976 -6.753 54 HB VAL 7 HB VAL 7 5.696 25.891 -4.293 55 1HG1 VAL 7 2HG1 VAL 7 5.507 28.748 -5.323 56 2HG1 VAL 7 3HG1 VAL 7 5.870 28.339 -3.632 57 3HG1 VAL 7 1HG1 VAL 7 6.981 27.835 -4.924 58 1HG2 VAL 7 2HG2 VAL 7 3.223 27.627 -4.714 59 2HG2 VAL 7 3HG2 VAL 7 3.221 25.906 -4.272 60 3HG2 VAL 7 1HG2 VAL 7 3.869 27.112 -3.139 61 H ALA 8 H ALA 8 6.945 24.612 -6.449 62 HA ALA 8 HA ALA 8 9.003 26.380 -7.366 63 1HB ALA 8 3HB ALA 8 9.228 24.162 -6.094 64 2HB ALA 8 1HB ALA 8 8.984 23.367 -7.667 65 3HB ALA 8 2HB ALA 8 10.358 24.456 -7.422 66 H LYS 9 H LYS 9 6.788 24.070 -9.019 67 HA LYS 9 HA LYS 9 7.957 24.324 -11.633 68 1HB LYS 9 1HB LYS 9 5.040 23.827 -10.849 69 2HB LYS 9 2HB LYS 9 5.764 23.490 -12.434 70 1HG LYS 9 2HG LYS 9 7.166 21.752 -11.522 71 2HG LYS 9 1HG LYS 9 6.777 22.222 -9.855 72 1HD LYS 9 2HD LYS 9 4.271 21.774 -10.655 73 2HD LYS 9 1HD LYS 9 5.072 20.759 -11.873 74 1HE LYS 9 1HE LYS 9 6.049 19.352 -10.218 75 2HE LYS 9 2HE LYS 9 5.743 20.524 -8.920 76 1HZ LYS 9 3HZ LYS 9 3.640 19.105 -10.396 77 2HZ LYS 9 1HZ LYS 9 4.212 18.658 -8.918 78 3HZ LYS 9 2HZ LYS 9 3.428 20.101 -9.093 79 H ARG 10 H ARG 10 5.452 26.165 -9.845 80 HA ARG 10 HA ARG 10 4.751 27.981 -11.922 81 1HB ARG 10 1HB ARG 10 4.559 27.826 -8.953 82 2HB ARG 10 2HB ARG 10 4.518 29.463 -9.635 83 1HG ARG 10 1HG ARG 10 2.562 29.032 -10.876 84 2HG ARG 10 2HG ARG 10 2.821 27.270 -10.852 85 1HD ARG 10 2HD ARG 10 2.333 27.201 -8.450 86 2HD ARG 10 1HD ARG 10 2.126 28.967 -8.416 87 HE ARG 10 HE ARG 10 0.313 28.295 -10.295 88 1HH1 ARG 10 2HH1 ARG 10 0.972 26.930 -7.087 89 2HH1 ARG 10 1HH1 ARG 10 -0.646 26.314 -6.871 90 1HH2 ARG 10 1HH2 ARG 10 -1.840 27.546 -9.963 91 2HH2 ARG 10 2HH2 ARG 10 -2.263 26.711 -8.488 92 H ALA 11 H ALA 11 7.299 28.019 -9.407 93 HA ALA 11 HA ALA 11 8.469 30.515 -10.296 94 1HB ALA 11 3HB ALA 11 8.671 29.635 -7.979 95 2HB ALA 11 1HB ALA 11 9.639 28.276 -8.596 96 3HB ALA 11 2HB ALA 11 10.259 29.936 -8.726 97 H ASN 12 H ASN 12 8.170 27.798 -12.045 98 HA ASN 12 HA ASN 12 9.118 27.130 -13.968 99 1HB ASN 12 1HB ASN 12 11.458 28.986 -13.535 100 2HB ASN 12 2HB ASN 12 10.823 28.326 -15.049 101 1HD2 ASN 12 1HD2 ASN 12 9.351 31.794 -13.483 102 2HD2 ASN 12 2HD2 ASN 12 10.549 30.824 -12.640 103 H VAL 13 H VAL 13 10.541 25.644 -14.670 104 HA VAL 13 HA VAL 13 12.024 23.934 -14.587 105 HB VAL 13 HB VAL 13 13.519 25.659 -12.559 106 1HG1 VAL 13 3HG1 VAL 13 14.391 23.360 -14.365 107 2HG1 VAL 13 1HG1 VAL 13 15.488 24.370 -13.395 108 3HG1 VAL 13 2HG1 VAL 13 14.298 23.323 -12.589 109 1HG2 VAL 13 2HG2 VAL 13 13.644 25.501 -15.602 110 2HG2 VAL 13 1HG2 VAL 13 13.136 26.903 -14.630 111 3HG2 VAL 13 3HG2 VAL 13 14.828 26.355 -14.584 112 H SER 14 H SER 14 12.576 24.798 -11.152 113 HA SER 14 HA SER 14 10.724 22.925 -10.047 114 1HB SER 14 1HB SER 14 12.322 21.340 -11.288 115 2HB SER 14 2HB SER 14 13.587 21.876 -10.161 116 HG SER 14 HG SER 14 12.431 19.966 -9.501 117 H THR 15 H THR 15 12.239 22.032 -7.854 118 HA THR 15 HA THR 15 12.147 24.261 -6.128 119 HB THR 15 HB THR 15 13.462 22.695 -4.586 120 HG1 THR 15 HG1 THR 15 14.557 21.540 -6.188 121 1HG2 THR 15 1HG2 THR 15 10.985 22.758 -4.673 122 2HG2 THR 15 3HG2 THR 15 11.002 21.596 -6.020 123 3HG2 THR 15 2HG2 THR 15 11.577 21.100 -4.411 124 H THR 16 H THR 16 14.671 23.268 -8.340 125 HA THR 16 HA THR 16 16.982 24.193 -7.073 126 HB THR 16 HB THR 16 16.362 24.632 -10.015 127 HG1 THR 16 HG1 THR 16 16.994 22.413 -10.216 128 1HG2 THR 16 1HG2 THR 16 18.857 23.789 -8.472 129 2HG2 THR 16 2HG2 THR 16 18.750 23.978 -10.238 130 3HG2 THR 16 3HG2 THR 16 18.558 25.393 -9.179 131 H THR 17 H THR 17 14.635 26.053 -9.106 132 HA THR 17 HA THR 17 15.988 28.544 -8.910 133 HB THR 17 HB THR 17 13.002 28.037 -9.263 134 HG1 THR 17 HG1 THR 17 15.076 28.160 -11.201 135 1HG2 THR 17 2HG2 THR 17 14.878 30.294 -10.107 136 2HG2 THR 17 3HG2 THR 17 13.189 30.130 -10.648 137 3HG2 THR 17 1HG2 THR 17 13.550 30.398 -8.928 138 H VAL 18 H VAL 18 13.369 27.074 -6.925 139 HA VAL 18 HA VAL 18 12.921 29.326 -5.251 140 HB VAL 18 HB VAL 18 12.599 26.339 -4.707 141 1HG1 VAL 18 1HG1 VAL 18 11.528 28.805 -3.270 142 2HG1 VAL 18 2HG1 VAL 18 10.905 27.158 -3.019 143 3HG1 VAL 18 3HG1 VAL 18 12.589 27.543 -2.600 144 1HG2 VAL 18 3HG2 VAL 18 10.673 28.480 -5.719 145 2HG2 VAL 18 1HG2 VAL 18 11.306 27.103 -6.653 146 3HG2 VAL 18 2HG2 VAL 18 10.211 26.819 -5.279 147 H SER 19 H SER 19 15.199 26.562 -5.010 148 HA SER 19 HA SER 19 16.194 27.140 -2.420 149 1HB SER 19 1HB SER 19 17.585 25.829 -4.795 150 2HB SER 19 2HB SER 19 18.101 25.724 -3.094 151 HG SER 19 HG SER 19 15.645 24.811 -4.201 152 H HIS 20 H HIS 20 17.177 28.300 -5.685 153 HA HIS 20 HA HIS 20 19.541 29.637 -4.880 154 1HB HIS 20 1HB HIS 20 17.554 30.231 -7.102 155 2HB HIS 20 2HB HIS 20 19.117 31.045 -6.928 156 HD1 HIS 20 HD1 HIS 20 19.103 29.742 -9.498 157 HD2 HIS 20 HD2 HIS 20 19.846 27.498 -6.048 158 HE1 HIS 20 HE1 HIS 20 20.303 27.613 -10.208 159 H VAL 21 H VAL 21 16.120 30.693 -4.909 160 HA VAL 21 HA VAL 21 16.711 33.420 -4.178 161 HB VAL 21 HB VAL 21 14.188 31.715 -4.115 162 1HG1 VAL 21 1HG1 VAL 21 14.584 34.658 -3.407 163 2HG1 VAL 21 2HG1 VAL 21 13.004 33.931 -3.789 164 3HG1 VAL 21 3HG1 VAL 21 13.912 33.380 -2.365 165 1HG2 VAL 21 2HG2 VAL 21 15.192 34.000 -5.869 166 2HG2 VAL 21 3HG2 VAL 21 15.025 32.292 -6.344 167 3HG2 VAL 21 1HG2 VAL 21 13.580 33.266 -5.992 168 H ILE 22 H ILE 22 15.462 30.592 -2.275 169 HA ILE 22 HA ILE 22 15.357 32.018 0.191 170 HB ILE 22 HB ILE 22 15.626 29.037 -0.388 171 1HG1 ILE 22 1HG1 ILE 22 13.189 30.737 0.322 172 2HG1 ILE 22 2HG1 ILE 22 13.601 30.225 -1.327 173 1HG2 ILE 22 2HG2 ILE 22 16.320 29.598 1.932 174 2HG2 ILE 22 1HG2 ILE 22 14.810 30.509 2.163 175 3HG2 ILE 22 3HG2 ILE 22 14.764 28.746 1.926 176 1HD1 ILE 22 3HD1 ILE 22 13.589 27.819 -0.439 177 2HD1 ILE 22 1HD1 ILE 22 12.838 28.472 1.038 178 3HD1 ILE 22 2HD1 ILE 22 12.008 28.631 -0.525 179 H ASN 23 H ASN 23 17.845 29.752 -1.111 180 HA ASN 23 HA ASN 23 19.601 30.068 1.136 181 1HB ASN 23 1HB ASN 23 19.503 28.155 -0.556 182 2HB ASN 23 2HB ASN 23 20.366 29.227 -1.679 183 1HD2 ASN 23 1HD2 ASN 23 22.324 27.348 1.391 184 2HD2 ASN 23 2HD2 ASN 23 20.606 27.162 1.121 185 H LYS 24 H LYS 24 19.235 31.748 -1.990 186 HA LYS 24 HA LYS 24 20.072 33.734 -2.748 187 1HB LYS 24 1HB LYS 24 21.285 34.116 0.019 188 2HB LYS 24 2HB LYS 24 21.071 35.357 -1.224 189 1HG LYS 24 2HG LYS 24 18.662 35.176 -1.110 190 2HG LYS 24 1HG LYS 24 18.757 33.769 -0.040 191 1HD LYS 24 1HD LYS 24 19.720 36.586 0.632 192 2HD LYS 24 2HD LYS 24 18.225 35.831 1.226 193 1HE LYS 24 2HE LYS 24 21.100 35.159 1.920 194 2HE LYS 24 1HE LYS 24 19.745 35.522 3.003 195 1HZ LYS 24 3HZ LYS 24 18.761 33.402 2.126 196 2HZ LYS 24 1HZ LYS 24 20.255 33.059 1.505 197 3HZ LYS 24 2HZ LYS 24 20.061 33.257 3.132 198 H THR 25 H THR 25 21.303 31.739 -3.776 199 HA THR 25 HA THR 25 24.189 31.775 -3.184 200 HB THR 25 HB THR 25 24.205 30.100 -5.119 201 HG1 THR 25 HG1 THR 25 21.407 30.093 -4.721 202 1HG2 THR 25 1HG2 THR 25 24.141 29.438 -2.719 203 2HG2 THR 25 3HG2 THR 25 22.365 29.504 -2.765 204 3HG2 THR 25 2HG2 THR 25 23.234 28.303 -3.746 205 H ARG 26 H ARG 26 22.573 31.778 -6.378 206 HA ARG 26 HA ARG 26 24.515 33.769 -7.335 207 1HB ARG 26 1HB ARG 26 23.458 33.291 -9.542 208 2HB ARG 26 2HB ARG 26 24.053 31.824 -8.738 209 1HG ARG 26 1HG ARG 26 21.921 31.009 -8.318 210 2HG ARG 26 2HG ARG 26 21.195 32.629 -8.232 211 1HD ARG 26 2HD ARG 26 22.258 31.399 -10.804 212 2HD ARG 26 1HD ARG 26 20.560 31.288 -10.288 213 HE ARG 26 HE ARG 26 21.246 34.015 -10.180 214 1HH1 ARG 26 2HH2 ARG 26 21.007 31.443 -12.608 215 2HH1 ARG 26 1HH2 ARG 26 20.629 32.535 -13.919 216 1HH2 ARG 26 2HH1 ARG 26 20.743 35.442 -11.896 217 2HH2 ARG 26 1HH1 ARG 26 20.469 34.821 -13.513 218 H PHE 27 H PHE 27 23.721 35.632 -8.662 219 HA PHE 27 HA PHE 27 21.670 37.069 -7.164 220 1HB PHE 27 1HB PHE 27 23.697 38.219 -7.872 221 2HB PHE 27 2HB PHE 27 23.382 37.803 -9.566 222 HD1 PHE 27 HD2 PHE 27 21.955 39.690 -6.652 223 HD2 PHE 27 HD1 PHE 27 22.083 39.230 -10.935 224 HE1 PHE 27 HE2 PHE 27 20.618 41.765 -6.916 225 HE2 PHE 27 HE1 PHE 27 20.747 41.308 -11.195 226 HZ PHE 27 HZ PHE 27 20.013 42.574 -9.185 227 H VAL 28 H VAL 28 19.663 37.697 -7.883 228 HA VAL 28 HA VAL 28 18.808 36.925 -10.613 229 HB VAL 28 HB VAL 28 16.641 36.053 -9.567 230 1HG1 VAL 28 1HG1 VAL 28 18.414 34.583 -10.551 231 2HG1 VAL 28 3HG1 VAL 28 19.180 34.471 -8.948 232 3HG1 VAL 28 2HG1 VAL 28 17.550 33.807 -9.204 233 1HG2 VAL 28 3HG2 VAL 28 17.097 37.013 -7.281 234 2HG2 VAL 28 2HG2 VAL 28 16.717 35.277 -7.256 235 3HG2 VAL 28 1HG2 VAL 28 18.401 35.821 -7.079 236 H ALA 29 H ALA 29 16.823 38.052 -11.246 237 HA ALA 29 HA ALA 29 16.819 40.779 -10.286 238 1HB ALA 29 3HB ALA 29 16.399 40.179 -12.650 239 2HB ALA 29 2HB ALA 29 14.928 39.299 -12.167 240 3HB ALA 29 1HB ALA 29 15.019 41.064 -11.957 241 H GLU 30 H GLU 30 14.862 41.892 -9.491 242 HA GLU 30 HA GLU 30 13.765 40.663 -7.193 243 1HB GLU 30 1HB GLU 30 12.744 43.018 -8.839 244 2HB GLU 30 2HB GLU 30 12.209 42.609 -7.193 245 1HG GLU 30 1HG GLU 30 15.048 43.348 -8.034 246 2HG GLU 30 2HG GLU 30 13.924 44.365 -7.112 247 H GLU 31 H GLU 31 12.817 40.539 -10.564 248 HA GLU 31 HA GLU 31 10.100 39.846 -10.336 249 1HB GLU 31 1HB GLU 31 11.133 40.320 -12.478 250 2HB GLU 31 2HB GLU 31 12.281 38.979 -12.291 251 1HG GLU 31 1HG GLU 31 9.288 38.471 -12.252 252 2HG GLU 31 2HG GLU 31 10.150 38.646 -13.791 253 H THR 32 H THR 32 13.019 37.703 -10.377 254 HA THR 32 HA THR 32 11.555 35.293 -10.026 255 HB THR 32 HB THR 32 14.410 35.777 -9.121 256 HG1 THR 32 HG1 THR 32 13.255 35.893 -11.672 257 1HG2 THR 32 3HG2 THR 32 13.419 33.531 -8.757 258 2HG2 THR 32 1HG2 THR 32 12.990 33.443 -10.481 259 3HG2 THR 32 2HG2 THR 32 14.699 33.477 -9.990 260 H ARG 33 H ARG 33 13.299 37.399 -7.661 261 HA ARG 33 HA ARG 33 12.831 35.797 -5.383 262 1HB ARG 33 1HB ARG 33 13.032 38.838 -5.556 263 2HB ARG 33 2HB ARG 33 13.283 37.845 -4.102 264 1HG ARG 33 2HG ARG 33 15.033 36.595 -5.708 265 2HG ARG 33 1HG ARG 33 15.038 38.172 -6.528 266 1HD ARG 33 2HD ARG 33 15.523 37.735 -3.550 267 2HD ARG 33 1HD ARG 33 16.798 37.989 -4.762 268 HE ARG 33 HE ARG 33 15.244 40.193 -5.150 269 1HH1 ARG 33 1HH1 ARG 33 16.852 38.741 -2.346 270 2HH1 ARG 33 2HH1 ARG 33 16.832 40.210 -1.401 271 1HH2 ARG 33 2HH2 ARG 33 15.151 42.118 -3.864 272 2HH2 ARG 33 1HH2 ARG 33 15.903 42.142 -2.281 273 H ASN 34 H ASN 34 10.963 38.628 -6.598 274 HA ASN 34 HA ASN 34 8.930 38.573 -4.653 275 1HB ASN 34 2HB ASN 34 9.413 40.422 -6.260 276 2HB ASN 34 1HB ASN 34 8.755 39.425 -7.574 277 1HD2 ASN 34 1HD2 ASN 34 5.875 41.460 -6.799 278 2HD2 ASN 34 2HD2 ASN 34 7.365 41.465 -7.720 279 H ALA 35 H ALA 35 9.043 37.021 -7.921 280 HA ALA 35 HA ALA 35 6.455 35.921 -7.895 281 1HB ALA 35 1HB ALA 35 9.025 34.835 -9.122 282 2HB ALA 35 2HB ALA 35 7.380 34.299 -9.540 283 3HB ALA 35 3HB ALA 35 7.884 35.970 -9.883 284 H VAL 36 H VAL 36 9.549 34.501 -6.682 285 HA VAL 36 HA VAL 36 8.411 32.002 -5.918 286 HB VAL 36 HB VAL 36 10.903 33.532 -5.098 287 1HG1 VAL 36 2HG1 VAL 36 9.921 30.801 -4.164 288 2HG1 VAL 36 1HG1 VAL 36 11.617 31.323 -4.057 289 3HG1 VAL 36 3HG1 VAL 36 10.364 32.197 -3.150 290 1HG2 VAL 36 2HG2 VAL 36 10.735 32.557 -7.395 291 2HG2 VAL 36 3HG2 VAL 36 11.994 31.765 -6.421 292 3HG2 VAL 36 1HG2 VAL 36 10.429 30.964 -6.672 293 H TRP 37 H TRP 37 9.248 34.888 -3.874 294 HA TRP 37 HA TRP 37 8.205 33.835 -1.473 295 1HB TRP 37 2HB TRP 37 8.398 36.706 -2.437 296 2HB TRP 37 1HB TRP 37 8.059 36.227 -0.769 297 HD1 TRP 37 HD1 TRP 37 10.740 37.601 -2.484 298 HE1 TRP 37 HE1 TRP 37 13.071 36.926 -1.624 299 HE3 TRP 37 HE3 TRP 37 9.436 33.450 0.230 300 HZ2 TRP 37 HZ2 TRP 37 14.202 34.872 0.006 301 HZ3 TRP 37 HZ3 TRP 37 11.182 32.165 1.422 302 HH2 TRP 37 HH2 TRP 37 13.559 32.869 1.314 303 H ALA 38 H ALA 38 6.592 35.652 -4.099 304 HA ALA 38 HA ALA 38 4.107 36.014 -2.745 305 1HB ALA 38 2HB ALA 38 4.742 35.805 -5.718 306 2HB ALA 38 1HB ALA 38 3.219 36.414 -5.029 307 3HB ALA 38 3HB ALA 38 4.740 37.295 -4.744 308 H ALA 39 H ALA 39 5.243 33.494 -5.071 309 HA ALA 39 HA ALA 39 2.774 32.024 -4.952 310 1HB ALA 39 2HB ALA 39 4.364 31.953 -6.857 311 2HB ALA 39 3HB ALA 39 5.558 31.139 -5.818 312 3HB ALA 39 1HB ALA 39 4.022 30.329 -6.215 313 H ILE 40 H ILE 40 5.006 32.478 -2.500 314 HA ILE 40 HA ILE 40 4.704 29.703 -1.460 315 HB ILE 40 HB ILE 40 6.626 31.979 -0.928 316 1HG1 ILE 40 2HG1 ILE 40 7.039 28.978 -1.291 317 2HG1 ILE 40 1HG1 ILE 40 7.043 30.140 -2.633 318 1HG2 ILE 40 1HG2 ILE 40 6.041 29.613 0.908 319 2HG2 ILE 40 2HG2 ILE 40 7.473 30.656 1.039 320 3HG2 ILE 40 3HG2 ILE 40 5.858 31.335 1.310 321 1HD1 ILE 40 1HD1 ILE 40 8.858 31.414 -1.338 322 2HD1 ILE 40 2HD1 ILE 40 8.983 29.976 -0.301 323 3HD1 ILE 40 3HD1 ILE 40 9.335 29.851 -2.037 324 H LYS 41 H LYS 41 4.207 33.182 -0.572 325 HA LYS 41 HA LYS 41 2.779 32.300 1.856 326 1HB LYS 41 2HB LYS 41 4.536 34.242 1.637 327 2HB LYS 41 1HB LYS 41 3.159 35.170 1.002 328 1HG LYS 41 1HG LYS 41 2.053 33.941 3.238 329 2HG LYS 41 2HG LYS 41 3.722 34.225 3.768 330 1HD LYS 41 2HD LYS 41 3.183 36.377 4.182 331 2HD LYS 41 1HD LYS 41 2.894 36.621 2.448 332 1HE LYS 41 2HE LYS 41 0.833 35.555 4.438 333 2HE LYS 41 1HE LYS 41 0.919 37.234 3.863 334 1HZ LYS 41 1HZ LYS 41 0.606 36.383 1.624 335 2HZ LYS 41 2HZ LYS 41 0.416 34.851 2.213 336 3HZ LYS 41 3HZ LYS 41 -0.670 36.029 2.609 337 H GLU 42 H GLU 42 2.063 33.728 -1.349 338 HA GLU 42 HA GLU 42 -0.651 34.461 -0.473 339 1HB GLU 42 2HB GLU 42 0.533 34.519 -3.275 340 2HB GLU 42 1HB GLU 42 -0.922 35.358 -2.699 341 1HG GLU 42 1HG GLU 42 1.962 35.892 -1.867 342 2HG GLU 42 2HG GLU 42 0.889 36.969 -2.780 343 H LEU 43 H LEU 43 0.994 31.856 -2.203 344 HA LEU 43 HA LEU 43 -1.415 30.736 -3.327 345 1HB LEU 43 2HB LEU 43 1.282 30.443 -3.763 346 2HB LEU 43 1HB LEU 43 0.926 28.959 -2.863 347 HG LEU 43 HG LEU 43 0.689 28.487 -5.223 348 1HD1 LEU 43 1HD1 LEU 43 -1.056 27.555 -3.645 349 2HD1 LEU 43 3HD1 LEU 43 -2.138 28.871 -4.160 350 3HD1 LEU 43 2HD1 LEU 43 -1.576 27.671 -5.340 351 1HD2 LEU 43 1HD2 LEU 43 0.361 30.905 -5.896 352 2HD2 LEU 43 2HD2 LEU 43 -0.701 29.753 -6.737 353 3HD2 LEU 43 3HD2 LEU 43 -1.345 30.749 -5.415 354 H HIS 44 H HIS 44 0.296 30.449 -0.239 355 HA HIS 44 HA HIS 44 -0.207 29.300 1.690 356 1HB HIS 44 2HB HIS 44 -2.934 28.863 0.503 357 2HB HIS 44 1HB HIS 44 -2.508 28.917 2.214 358 HD1 HIS 44 HD1 HIS 44 -4.280 30.905 -0.080 359 HD2 HIS 44 HD2 HIS 44 -1.186 31.760 2.601 360 HE1 HIS 44 HE1 HIS 44 -4.324 33.408 0.376 361 H TYR 45 H TYR 45 1.216 27.832 0.155 362 HA TYR 45 HA TYR 45 0.043 25.393 -0.820 363 1HB TYR 45 2HB TYR 45 2.201 24.812 -1.466 364 2HB TYR 45 1HB TYR 45 2.239 26.580 -1.510 365 HD1 TYR 45 HD1 TYR 45 3.318 27.836 0.443 366 HD2 TYR 45 HD2 TYR 45 3.673 23.577 -0.064 367 HE1 TYR 45 HE1 TYR 45 5.274 27.808 1.973 368 HE2 TYR 45 HE2 TYR 45 5.634 23.551 1.446 369 HH TYR 45 HH TYR 45 7.056 24.802 2.734 370 H SER 46 H SER 46 -0.224 26.209 2.193 371 HA SER 46 HA SER 46 -0.303 25.170 4.225 372 1HB SER 46 1HB SER 46 -1.739 23.632 2.918 373 2HB SER 46 2HB SER 46 -0.313 22.654 2.503 374 HG SER 46 HG SER 46 -0.013 22.262 4.714 375 HA PRO 47 HA PRO 47 4.317 24.436 4.006 376 1HB PRO 47 1HB PRO 47 4.511 26.158 6.343 377 2HB PRO 47 2HB PRO 47 5.191 26.414 4.713 378 1HG PRO 47 1HG PRO 47 2.933 27.746 5.918 379 2HG PRO 47 2HG PRO 47 3.585 27.968 4.271 380 1HD PRO 47 2HD PRO 47 1.139 26.637 5.069 381 2HD PRO 47 1HD PRO 47 1.779 26.880 3.417 382 H SER 48 H SER 48 5.049 22.645 5.040 383 HA SER 48 HA SER 48 3.503 21.530 7.245 384 1HB SER 48 2HB SER 48 6.089 20.551 5.962 385 2HB SER 48 1HB SER 48 4.958 19.602 6.957 386 HG SER 48 HG SER 48 3.353 20.136 5.318 387 H ALA 49 H ALA 49 4.347 23.875 8.258 388 HA ALA 49 HA ALA 49 6.938 23.790 9.511 389 1HB ALA 49 3HB ALA 49 4.414 25.354 10.206 390 2HB ALA 49 2HB ALA 49 6.046 25.685 10.838 391 3HB ALA 49 1HB ALA 49 5.706 25.888 9.103 392 H VAL 50 H VAL 50 3.598 23.001 10.574 393 HA VAL 50 HA VAL 50 4.369 22.234 13.242 394 HB VAL 50 HB VAL 50 1.900 21.516 11.593 395 1HG1 VAL 50 1HG1 VAL 50 2.480 21.441 14.590 396 2HG1 VAL 50 2HG1 VAL 50 0.863 21.249 13.872 397 3HG1 VAL 50 3HG1 VAL 50 2.130 20.052 13.535 398 1HG2 VAL 50 2HG2 VAL 50 2.484 23.817 13.514 399 2HG2 VAL 50 1HG2 VAL 50 2.159 23.947 11.769 400 3HG2 VAL 50 3HG2 VAL 50 0.871 23.420 12.874 401 H ALA 51 H ALA 51 4.199 20.616 10.097 402 HA ALA 51 HA ALA 51 4.753 18.512 9.402 403 1HB ALA 51 1HB ALA 51 6.933 19.233 10.392 404 2HB ALA 51 2HB ALA 51 6.458 18.466 11.926 405 3HB ALA 51 3HB ALA 51 6.682 17.472 10.469 406 H ARG 52 H ARG 52 2.298 18.526 10.490 407 HA ARG 52 HA ARG 52 2.090 15.828 11.579 408 1HB ARG 52 1HB ARG 52 2.437 17.587 13.524 409 2HB ARG 52 2HB ARG 52 0.748 18.018 13.188 410 1HG ARG 52 1HG ARG 52 0.486 16.341 14.802 411 2HG ARG 52 2HG ARG 52 0.374 15.388 13.305 412 1HD ARG 52 1HD ARG 52 2.848 14.926 13.485 413 2HD ARG 52 2HD ARG 52 2.849 15.776 15.042 414 HE ARG 52 HE ARG 52 1.876 13.933 16.049 415 1HH1 ARG 52 2HH1 ARG 52 1.590 13.658 12.525 416 2HH1 ARG 52 1HH1 ARG 52 0.996 12.016 12.566 417 1HH2 ARG 52 2HH2 ARG 52 1.087 11.768 16.091 418 2HH2 ARG 52 1HH2 ARG 52 0.705 10.940 14.599 419 H SER 53 H SER 53 -0.738 16.869 12.533 420 HA SER 53 HA SER 53 -2.006 17.632 10.023 421 1HB SER 53 1HB SER 53 -3.431 15.571 9.953 422 2HB SER 53 2HB SER 53 -1.718 15.240 9.609 423 HG SER 53 HG SER 53 -2.790 15.054 12.225 424 H LEU 54 H LEU 54 -3.733 18.873 10.532 425 HA LEU 54 HA LEU 54 -4.420 19.419 13.234 426 1HB LEU 54 2HB LEU 54 -4.686 20.937 11.230 427 2HB LEU 54 1HB LEU 54 -6.086 19.960 10.740 428 HG LEU 54 HG LEU 54 -6.131 20.841 13.584 429 1HD1 LEU 54 2HD1 LEU 54 -6.371 22.856 11.305 430 2HD1 LEU 54 1HD1 LEU 54 -6.801 23.164 13.006 431 3HD1 LEU 54 3HD1 LEU 54 -5.109 22.839 12.562 432 1HD2 LEU 54 2HD2 LEU 54 -8.112 21.036 11.268 433 2HD2 LEU 54 3HD2 LEU 54 -8.033 19.716 12.456 434 3HD2 LEU 54 1HD2 LEU 54 -8.481 21.353 12.980 435 H LYS 55 H LYS 55 -5.941 17.353 10.724 436 HA LYS 55 HA LYS 55 -7.576 15.763 10.825 437 1HB LYS 55 2HB LYS 55 -6.458 15.548 13.649 438 2HB LYS 55 1HB LYS 55 -7.670 14.428 12.997 439 1HG LYS 55 1HG LYS 55 -5.129 14.971 11.446 440 2HG LYS 55 2HG LYS 55 -5.108 13.826 12.805 441 1HD LYS 55 2HD LYS 55 -7.229 13.606 10.646 442 2HD LYS 55 1HD LYS 55 -5.607 12.925 10.389 443 1HE LYS 55 1HE LYS 55 -5.820 11.550 12.407 444 2HE LYS 55 2HE LYS 55 -7.390 12.287 12.783 445 1HZ LYS 55 2HZ LYS 55 -8.239 11.367 10.751 446 2HZ LYS 55 3HZ LYS 55 -6.782 10.677 10.404 447 3HZ LYS 55 1HZ LYS 55 -7.641 10.175 11.720 448 H VAL 56 H VAL 56 -9.063 17.643 10.524 449 HA VAL 56 HA VAL 56 -10.542 18.624 12.808 450 HB VAL 56 HB VAL 56 -10.186 19.875 10.650 451 1HG1 VAL 56 3HG1 VAL 56 -10.563 17.892 9.142 452 2HG1 VAL 56 1HG1 VAL 56 -12.292 17.957 9.555 453 3HG1 VAL 56 2HG1 VAL 56 -11.531 19.314 8.697 454 1HG2 VAL 56 1HG2 VAL 56 -12.010 20.444 12.264 455 2HG2 VAL 56 2HG2 VAL 56 -12.444 20.820 10.579 456 3HG2 VAL 56 3HG2 VAL 56 -13.109 19.369 11.365 No H/Q in entry = 456 Start of MODEL 6 Raw file had 466 H/Q atoms Start of MODEL 6 1 1H MET 1 1H MET 1 -1.021 19.844 -6.832 2 2H MET 1 2H MET 1 0.551 19.475 -7.172 3 3H MET 1 3H MET 1 -0.573 18.273 -7.037 4 HA MET 1 HA MET 1 -0.870 18.639 -4.743 5 1HB MET 1 2HB MET 1 2.089 18.560 -5.490 6 2HB MET 1 1HB MET 1 1.403 18.107 -3.912 7 1HG MET 1 1HG MET 1 1.521 16.032 -4.917 8 2HG MET 1 2HG MET 1 -0.122 16.512 -5.363 9 1HE MET 1 3HE MET 1 1.435 14.153 -6.742 10 2HE MET 1 2HE MET 1 -0.205 14.666 -7.212 11 3HE MET 1 1HE MET 1 1.049 14.441 -8.457 12 H ALA 2 H ALA 2 -0.673 19.952 -2.924 13 HA ALA 2 HA ALA 2 -0.031 22.761 -3.485 14 1HB ALA 2 1HB ALA 2 -1.072 21.353 -0.987 15 2HB ALA 2 3HB ALA 2 -0.953 23.116 -1.213 16 3HB ALA 2 2HB ALA 2 -2.065 22.161 -2.226 17 H THR 3 H THR 3 2.315 22.039 -3.903 18 HA THR 3 HA THR 3 3.822 22.311 -1.350 19 HB THR 3 HB THR 3 5.512 20.682 -2.326 20 HG1 THR 3 HG1 THR 3 4.489 19.201 -3.852 21 1HG2 THR 3 2HG2 THR 3 3.884 20.085 -0.505 22 2HG2 THR 3 1HG2 THR 3 2.731 19.542 -1.745 23 3HG2 THR 3 3HG2 THR 3 4.285 18.700 -1.547 24 H ILE 4 H ILE 4 6.048 22.976 -1.695 25 HA ILE 4 HA ILE 4 6.337 25.189 -3.425 26 HB ILE 4 HB ILE 4 8.920 24.403 -2.982 27 1HG1 ILE 4 2HG1 ILE 4 7.435 23.375 -0.540 28 2HG1 ILE 4 1HG1 ILE 4 7.999 22.300 -1.839 29 1HG2 ILE 4 1HG2 ILE 4 7.020 25.787 -1.051 30 2HG2 ILE 4 3HG2 ILE 4 8.793 25.861 -0.949 31 3HG2 ILE 4 2HG2 ILE 4 7.952 26.555 -2.353 32 1HD1 ILE 4 2HD1 ILE 4 10.319 23.262 -1.520 33 2HD1 ILE 4 1HD1 ILE 4 9.702 24.117 -0.085 34 3HD1 ILE 4 3HD1 ILE 4 9.706 22.341 -0.129 35 H LYS 5 H LYS 5 6.894 21.739 -3.892 36 HA LYS 5 HA LYS 5 8.650 21.813 -6.091 37 1HB LYS 5 1HB LYS 5 6.454 19.856 -5.313 38 2HB LYS 5 2HB LYS 5 7.664 19.552 -6.576 39 1HG LYS 5 1HG LYS 5 9.467 19.958 -4.844 40 2HG LYS 5 2HG LYS 5 8.193 20.088 -3.613 41 1HD LYS 5 2HD LYS 5 8.849 17.826 -3.455 42 2HD LYS 5 1HD LYS 5 7.407 17.755 -4.493 43 1HE LYS 5 1HE LYS 5 9.102 16.365 -5.512 44 2HE LYS 5 2HE LYS 5 8.954 17.828 -6.505 45 1HZ LYS 5 3HZ LYS 5 11.003 17.396 -4.444 46 2HZ LYS 5 2HZ LYS 5 11.235 17.200 -6.064 47 3HZ LYS 5 1HZ LYS 5 10.893 18.693 -5.455 48 H ASP 6 H ASP 6 5.091 21.249 -6.226 49 HA ASP 6 HA ASP 6 4.879 21.596 -9.025 50 1HB ASP 6 1HB ASP 6 2.959 21.723 -6.704 51 2HB ASP 6 2HB ASP 6 2.410 22.157 -8.337 52 H VAL 7 H VAL 7 4.442 23.971 -6.341 53 HA VAL 7 HA VAL 7 3.601 26.147 -7.935 54 HB VAL 7 HB VAL 7 5.210 26.011 -5.351 55 1HG1 VAL 7 3HG1 VAL 7 4.004 28.411 -6.798 56 2HG1 VAL 7 1HG1 VAL 7 4.503 28.428 -5.088 57 3HG1 VAL 7 2HG1 VAL 7 5.713 28.166 -6.364 58 1HG2 VAL 7 2HG2 VAL 7 2.850 25.145 -5.352 59 2HG2 VAL 7 1HG2 VAL 7 3.061 26.581 -4.325 60 3HG2 VAL 7 3HG2 VAL 7 2.303 26.735 -5.928 61 H ALA 8 H ALA 8 6.913 25.029 -7.071 62 HA ALA 8 HA ALA 8 8.295 27.149 -8.377 63 1HB ALA 8 3HB ALA 8 9.305 25.647 -6.693 64 2HB ALA 8 1HB ALA 8 9.198 24.293 -7.842 65 3HB ALA 8 2HB ALA 8 10.243 25.687 -8.197 66 H LYS 9 H LYS 9 7.308 23.852 -9.516 67 HA LYS 9 HA LYS 9 8.504 24.038 -12.092 68 1HB LYS 9 1HB LYS 9 6.013 22.588 -11.089 69 2HB LYS 9 2HB LYS 9 6.649 22.400 -12.737 70 1HG LYS 9 2HG LYS 9 8.914 21.844 -11.578 71 2HG LYS 9 1HG LYS 9 7.947 21.598 -10.115 72 1HD LYS 9 2HD LYS 9 7.450 20.211 -12.791 73 2HD LYS 9 1HD LYS 9 8.319 19.480 -11.427 74 1HE LYS 9 2HE LYS 9 5.441 20.487 -11.291 75 2HE LYS 9 1HE LYS 9 5.897 18.797 -11.571 76 1HZ LYS 9 2HZ LYS 9 6.616 20.366 -9.195 77 2HZ LYS 9 1HZ LYS 9 5.402 19.245 -9.269 78 3HZ LYS 9 3HZ LYS 9 6.977 18.778 -9.460 79 H ARG 10 H ARG 10 5.314 25.122 -10.854 80 HA ARG 10 HA ARG 10 4.283 26.026 -13.343 81 1HB ARG 10 1HB ARG 10 3.293 25.787 -10.825 82 2HB ARG 10 2HB ARG 10 3.633 27.529 -10.822 83 1HG ARG 10 2HG ARG 10 2.297 26.624 -13.306 84 2HG ARG 10 1HG ARG 10 1.342 26.294 -11.845 85 1HD ARG 10 1HD ARG 10 0.736 28.494 -12.613 86 2HD ARG 10 2HD ARG 10 1.720 28.696 -11.146 87 HE ARG 10 HE ARG 10 3.420 28.758 -13.442 88 1HH1 ARG 10 1HH2 ARG 10 0.880 30.661 -11.866 89 2HH1 ARG 10 2HH2 ARG 10 1.514 32.199 -12.405 90 1HH2 ARG 10 2HH1 ARG 10 4.275 30.779 -14.110 91 2HH2 ARG 10 1HH1 ARG 10 3.445 32.265 -13.705 92 H ALA 11 H ALA 11 6.483 27.452 -10.932 93 HA ALA 11 HA ALA 11 6.620 30.011 -12.386 94 1HB ALA 11 2HB ALA 11 6.624 29.909 -9.892 95 2HB ALA 11 1HB ALA 11 8.158 29.009 -9.955 96 3HB ALA 11 3HB ALA 11 8.087 30.684 -10.549 97 H ASN 12 H ASN 12 7.652 27.159 -13.343 98 HA ASN 12 HA ASN 12 9.149 26.646 -14.986 99 1HB ASN 12 1HB ASN 12 9.394 29.169 -15.343 100 2HB ASN 12 2HB ASN 12 10.821 29.069 -14.290 101 1HD2 ASN 12 1HD2 ASN 12 12.704 28.510 -17.218 102 2HD2 ASN 12 2HD2 ASN 12 12.331 29.591 -15.894 103 H VAL 13 H VAL 13 10.940 25.394 -15.054 104 HA VAL 13 HA VAL 13 12.634 24.077 -14.315 105 HB VAL 13 HB VAL 13 13.264 26.204 -12.232 106 1HG1 VAL 13 2HG1 VAL 13 14.514 24.019 -12.149 107 2HG1 VAL 13 1HG1 VAL 13 15.020 24.288 -13.831 108 3HG1 VAL 13 3HG1 VAL 13 15.559 25.398 -12.551 109 1HG2 VAL 13 2HG2 VAL 13 13.825 26.130 -15.218 110 2HG2 VAL 13 1HG2 VAL 13 13.057 27.431 -14.278 111 3HG2 VAL 13 3HG2 VAL 13 14.790 27.101 -14.081 112 H SER 14 H SER 14 12.949 24.862 -11.001 113 HA SER 14 HA SER 14 10.709 23.350 -9.989 114 1HB SER 14 2HB SER 14 12.217 21.577 -11.093 115 2HB SER 14 1HB SER 14 13.409 21.952 -9.829 116 HG SER 14 HG SER 14 10.741 21.030 -9.490 117 H THR 15 H THR 15 11.987 22.330 -7.664 118 HA THR 15 HA THR 15 11.901 24.553 -5.966 119 HB THR 15 HB THR 15 12.996 23.002 -4.301 120 HG1 THR 15 HG1 THR 15 14.325 21.866 -5.722 121 1HG2 THR 15 1HG2 THR 15 10.526 23.005 -4.841 122 2HG2 THR 15 2HG2 THR 15 10.835 21.683 -5.992 123 3HG2 THR 15 3HG2 THR 15 11.143 21.443 -4.258 124 H THR 16 H THR 16 14.605 23.416 -7.927 125 HA THR 16 HA THR 16 16.752 24.447 -6.430 126 HB THR 16 HB THR 16 16.894 23.017 -8.498 127 HG1 THR 16 HG1 THR 16 18.363 25.413 -8.210 128 1HG2 THR 16 1HG2 THR 16 15.262 24.436 -9.840 129 2HG2 THR 16 2HG2 THR 16 16.556 25.648 -9.999 130 3HG2 THR 16 3HG2 THR 16 16.770 24.023 -10.686 131 H THR 17 H THR 17 14.437 26.085 -8.631 132 HA THR 17 HA THR 17 15.795 28.603 -8.671 133 HB THR 17 HB THR 17 12.830 27.964 -9.001 134 HG1 THR 17 HG1 THR 17 14.950 28.123 -10.884 135 1HG2 THR 17 2HG2 THR 17 14.564 30.310 -9.902 136 2HG2 THR 17 1HG2 THR 17 12.890 30.024 -10.438 137 3HG2 THR 17 3HG2 THR 17 13.230 30.365 -8.726 138 H VAL 18 H VAL 18 13.440 27.101 -6.446 139 HA VAL 18 HA VAL 18 12.902 29.511 -4.967 140 HB VAL 18 HB VAL 18 12.613 26.574 -4.184 141 1HG1 VAL 18 2HG1 VAL 18 11.468 29.135 -2.988 142 2HG1 VAL 18 3HG1 VAL 18 10.941 27.493 -2.554 143 3HG1 VAL 18 1HG1 VAL 18 12.604 28.013 -2.205 144 1HG2 VAL 18 2HG2 VAL 18 10.654 28.586 -5.380 145 2HG2 VAL 18 1HG2 VAL 18 11.306 27.140 -6.190 146 3HG2 VAL 18 3HG2 VAL 18 10.219 26.963 -4.792 147 H SER 19 H SER 19 15.025 26.635 -4.337 148 HA SER 19 HA SER 19 16.085 27.493 -1.893 149 1HB SER 19 2HB SER 19 17.977 25.994 -2.397 150 2HB SER 19 1HB SER 19 16.422 25.244 -2.829 151 HG SER 19 HG SER 19 18.019 25.030 -4.472 152 H HIS 20 H HIS 20 17.118 28.331 -5.238 153 HA HIS 20 HA HIS 20 19.498 29.699 -4.651 154 1HB HIS 20 2HB HIS 20 17.364 30.297 -6.732 155 2HB HIS 20 1HB HIS 20 18.983 31.013 -6.722 156 HD1 HIS 20 HD1 HIS 20 18.467 29.529 -9.221 157 HD2 HIS 20 HD2 HIS 20 19.737 27.545 -5.765 158 HE1 HIS 20 HE1 HIS 20 19.504 27.318 -9.940 159 H VAL 21 H VAL 21 16.114 30.752 -4.340 160 HA VAL 21 HA VAL 21 16.835 33.515 -3.751 161 HB VAL 21 HB VAL 21 14.238 31.933 -3.600 162 1HG1 VAL 21 3HG1 VAL 21 14.825 34.849 -2.962 163 2HG1 VAL 21 1HG1 VAL 21 13.198 34.248 -3.360 164 3HG1 VAL 21 2HG1 VAL 21 14.041 33.637 -1.921 165 1HG2 VAL 21 2HG2 VAL 21 15.237 34.144 -5.441 166 2HG2 VAL 21 3HG2 VAL 21 15.118 32.421 -5.862 167 3HG2 VAL 21 1HG2 VAL 21 13.645 33.358 -5.530 168 H ILE 22 H ILE 22 16.082 30.552 -1.872 169 HA ILE 22 HA ILE 22 15.764 31.910 0.641 170 HB ILE 22 HB ILE 22 16.694 29.046 0.157 171 1HG1 ILE 22 1HG1 ILE 22 14.620 29.281 -1.040 172 2HG1 ILE 22 2HG1 ILE 22 14.237 28.493 0.495 173 1HG2 ILE 22 3HG2 ILE 22 15.470 30.523 2.519 174 2HG2 ILE 22 1HG2 ILE 22 15.501 28.747 2.403 175 3HG2 ILE 22 2HG2 ILE 22 17.025 29.663 2.447 176 1HD1 ILE 22 1HD1 ILE 22 13.605 30.765 1.413 177 2HD1 ILE 22 3HD1 ILE 22 13.810 31.421 -0.230 178 3HD1 ILE 22 2HD1 ILE 22 12.567 30.194 0.090 179 H ASN 23 H ASN 23 18.578 30.192 -0.853 180 HA ASN 23 HA ASN 23 20.298 31.086 1.364 181 1HB ASN 23 2HB ASN 23 22.030 29.740 0.186 182 2HB ASN 23 1HB ASN 23 20.562 28.820 0.567 183 1HD2 ASN 23 1HD2 ASN 23 20.816 27.634 -2.770 184 2HD2 ASN 23 2HD2 ASN 23 21.076 27.269 -1.078 185 H LYS 24 H LYS 24 19.256 32.436 -1.594 186 HA LYS 24 HA LYS 24 20.003 34.171 -2.894 187 1HB LYS 24 1HB LYS 24 21.568 34.901 -0.377 188 2HB LYS 24 2HB LYS 24 21.197 35.985 -1.732 189 1HG LYS 24 2HG LYS 24 19.296 36.535 -0.652 190 2HG LYS 24 1HG LYS 24 18.704 34.900 -1.016 191 1HD LYS 24 2HD LYS 24 19.835 34.099 1.102 192 2HD LYS 24 1HD LYS 24 20.217 35.793 1.481 193 1HE LYS 24 2HE LYS 24 17.405 34.704 1.007 194 2HE LYS 24 1HE LYS 24 18.131 34.956 2.607 195 1HZ LYS 24 1HZ LYS 24 18.363 37.281 2.039 196 2HZ LYS 24 2HZ LYS 24 17.620 37.027 0.589 197 3HZ LYS 24 3HZ LYS 24 16.787 36.800 1.992 198 H THR 25 H THR 25 21.451 31.670 -3.156 199 HA THR 25 HA THR 25 24.294 32.358 -3.299 200 HB THR 25 HB THR 25 23.357 30.071 -2.689 201 HG1 THR 25 HG1 THR 25 25.513 30.430 -3.385 202 1HG2 THR 25 1HG2 THR 25 21.676 30.147 -4.665 203 2HG2 THR 25 2HG2 THR 25 23.057 29.696 -5.687 204 3HG2 THR 25 3HG2 THR 25 22.533 28.618 -4.378 205 H ARG 26 H ARG 26 21.494 32.243 -5.469 206 HA ARG 26 HA ARG 26 23.247 33.233 -7.678 207 1HB ARG 26 2HB ARG 26 21.089 31.111 -7.693 208 2HB ARG 26 1HB ARG 26 21.435 32.062 -9.157 209 1HG ARG 26 2HG ARG 26 23.687 31.282 -9.266 210 2HG ARG 26 1HG ARG 26 23.646 30.678 -7.596 211 1HD ARG 26 1HD ARG 26 23.468 28.792 -9.155 212 2HD ARG 26 2HD ARG 26 21.951 28.984 -8.259 213 HE ARG 26 HE ARG 26 20.850 29.570 -10.223 214 1HH1 ARG 26 1HH1 ARG 26 24.357 29.667 -10.732 215 2HH1 ARG 26 2HH1 ARG 26 24.236 29.742 -12.474 216 1HH2 ARG 26 1HH2 ARG 26 20.703 29.667 -12.524 217 2HH2 ARG 26 2HH2 ARG 26 22.155 29.762 -13.494 218 H PHE 27 H PHE 27 22.742 35.282 -8.091 219 HA PHE 27 HA PHE 27 20.313 36.504 -7.134 220 1HB PHE 27 1HB PHE 27 22.579 37.588 -7.393 221 2HB PHE 27 2HB PHE 27 22.344 37.542 -9.147 222 HD1 PHE 27 HD1 PHE 27 20.698 39.004 -10.241 223 HD2 PHE 27 HD2 PHE 27 21.323 39.126 -5.978 224 HE1 PHE 27 HE1 PHE 27 19.520 41.190 -10.126 225 HE2 PHE 27 HE2 PHE 27 20.127 41.302 -5.865 226 HZ PHE 27 HZ PHE 27 19.229 42.334 -7.939 227 H VAL 28 H VAL 28 18.387 35.990 -8.046 228 HA VAL 28 HA VAL 28 18.259 35.642 -11.005 229 HB VAL 28 HB VAL 28 16.005 34.559 -10.388 230 1HG1 VAL 28 1HG1 VAL 28 18.615 33.304 -9.426 231 2HG1 VAL 28 3HG1 VAL 28 17.117 32.417 -9.798 232 3HG1 VAL 28 2HG1 VAL 28 17.985 33.273 -11.091 233 1HG2 VAL 28 2HG2 VAL 28 16.037 35.535 -8.020 234 2HG2 VAL 28 3HG2 VAL 28 15.701 33.790 -8.124 235 3HG2 VAL 28 1HG2 VAL 28 17.315 34.354 -7.640 236 H ALA 29 H ALA 29 18.432 38.274 -9.873 237 HA ALA 29 HA ALA 29 17.436 40.318 -10.062 238 1HB ALA 29 3HB ALA 29 16.957 39.359 -12.365 239 2HB ALA 29 2HB ALA 29 15.326 38.959 -11.772 240 3HB ALA 29 1HB ALA 29 15.861 40.654 -11.831 241 H GLU 30 H GLU 30 15.111 41.459 -9.929 242 HA GLU 30 HA GLU 30 14.069 40.701 -7.324 243 1HB GLU 30 1HB GLU 30 13.515 42.903 -9.335 244 2HB GLU 30 2HB GLU 30 12.499 42.689 -7.890 245 1HG GLU 30 1HG GLU 30 15.533 42.969 -7.791 246 2HG GLU 30 2HG GLU 30 14.408 44.331 -7.597 247 H GLU 31 H GLU 31 13.183 40.186 -10.694 248 HA GLU 31 HA GLU 31 10.404 39.813 -10.420 249 1HB GLU 31 1HB GLU 31 11.623 39.993 -12.573 250 2HB GLU 31 2HB GLU 31 12.354 38.396 -12.289 251 1HG GLU 31 1HG GLU 31 10.153 37.334 -12.310 252 2HG GLU 31 2HG GLU 31 9.351 38.915 -12.414 253 H THR 32 H THR 32 12.900 37.176 -10.613 254 HA THR 32 HA THR 32 11.111 35.135 -9.794 255 HB THR 32 HB THR 32 14.083 35.080 -9.251 256 HG1 THR 32 HG1 THR 32 14.199 35.810 -11.242 257 1HG2 THR 32 1HG2 THR 32 12.698 33.101 -8.688 258 2HG2 THR 32 3HG2 THR 32 12.096 33.052 -10.362 259 3HG2 THR 32 2HG2 THR 32 13.815 32.748 -10.026 260 H ARG 33 H ARG 33 13.435 37.157 -7.958 261 HA ARG 33 HA ARG 33 13.262 35.927 -5.455 262 1HB ARG 33 1HB ARG 33 14.825 37.734 -6.180 263 2HB ARG 33 2HB ARG 33 13.488 38.900 -6.085 264 1HG ARG 33 2HG ARG 33 13.252 38.536 -3.701 265 2HG ARG 33 1HG ARG 33 14.409 37.183 -3.742 266 1HD ARG 33 2HD ARG 33 15.051 40.076 -4.455 267 2HD ARG 33 1HD ARG 33 15.446 39.298 -2.913 268 HE ARG 33 HE ARG 33 16.952 37.782 -4.108 269 1HH1 ARG 33 1HH1 ARG 33 16.236 40.934 -5.579 270 2HH1 ARG 33 2HH1 ARG 33 17.371 40.709 -6.892 271 1HH2 ARG 33 1HH2 ARG 33 18.308 37.447 -5.961 272 2HH2 ARG 33 2HH2 ARG 33 18.576 38.764 -7.082 273 H ASN 34 H ASN 34 11.305 38.719 -6.660 274 HA ASN 34 HA ASN 34 9.626 38.866 -4.370 275 1HB ASN 34 2HB ASN 34 9.943 40.692 -6.016 276 2HB ASN 34 1HB ASN 34 9.098 39.726 -7.244 277 1HD2 ASN 34 1HD2 ASN 34 7.008 41.598 -4.206 278 2HD2 ASN 34 2HD2 ASN 34 8.750 41.440 -4.138 279 H ALA 35 H ALA 35 9.161 37.288 -7.585 280 HA ALA 35 HA ALA 35 6.531 36.395 -7.223 281 1HB ALA 35 3HB ALA 35 7.759 36.266 -9.351 282 2HB ALA 35 2HB ALA 35 8.838 35.027 -8.669 283 3HB ALA 35 1HB ALA 35 7.111 34.671 -8.905 284 H VAL 36 H VAL 36 9.610 34.750 -6.309 285 HA VAL 36 HA VAL 36 8.375 32.391 -5.298 286 HB VAL 36 HB VAL 36 11.057 33.744 -4.831 287 1HG1 VAL 36 3HG1 VAL 36 9.974 31.152 -3.644 288 2HG1 VAL 36 2HG1 VAL 36 11.708 31.534 -3.749 289 3HG1 VAL 36 1HG1 VAL 36 10.635 32.553 -2.766 290 1HG2 VAL 36 3HG2 VAL 36 10.539 32.661 -7.045 291 2HG2 VAL 36 1HG2 VAL 36 11.873 31.868 -6.178 292 3HG2 VAL 36 2HG2 VAL 36 10.254 31.130 -6.188 293 H TRP 37 H TRP 37 9.680 35.273 -3.497 294 HA TRP 37 HA TRP 37 8.821 34.416 -0.956 295 1HB TRP 37 1HB TRP 37 9.227 37.185 -2.111 296 2HB TRP 37 2HB TRP 37 8.876 36.894 -0.403 297 HD1 TRP 37 HD1 TRP 37 11.650 37.818 -2.237 298 HE1 TRP 37 HE1 TRP 37 13.909 36.944 -1.366 299 HE3 TRP 37 HE3 TRP 37 9.952 34.041 0.786 300 HZ2 TRP 37 HZ2 TRP 37 14.839 34.887 0.386 301 HZ3 TRP 37 HZ3 TRP 37 11.567 32.644 2.033 302 HH2 TRP 37 HH2 TRP 37 14.002 33.049 1.819 303 H ALA 38 H ALA 38 7.006 36.020 -3.555 304 HA ALA 38 HA ALA 38 4.742 36.678 -1.893 305 1HB ALA 38 1HB ALA 38 5.034 36.354 -4.909 306 2HB ALA 38 2HB ALA 38 3.607 37.024 -4.090 307 3HB ALA 38 3HB ALA 38 5.170 37.868 -3.986 308 H ALA 39 H ALA 39 5.020 34.257 -4.571 309 HA ALA 39 HA ALA 39 2.680 32.863 -4.085 310 1HB ALA 39 1HB ALA 39 4.159 32.523 -6.027 311 2HB ALA 39 2HB ALA 39 5.367 31.739 -4.981 312 3HB ALA 39 3HB ALA 39 3.781 30.975 -5.237 313 H ILE 40 H ILE 40 5.844 32.412 -2.454 314 HA ILE 40 HA ILE 40 5.514 30.020 -1.147 315 HB ILE 40 HB ILE 40 6.843 32.633 -0.470 316 1HG1 ILE 40 1HG1 ILE 40 7.663 30.695 -2.049 317 2HG1 ILE 40 2HG1 ILE 40 8.817 31.460 -0.933 318 1HG2 ILE 40 2HG2 ILE 40 6.534 30.293 1.453 319 2HG2 ILE 40 1HG2 ILE 40 7.856 31.478 1.571 320 3HG2 ILE 40 3HG2 ILE 40 6.174 32.009 1.745 321 1HD1 ILE 40 3HD1 ILE 40 7.272 28.905 -0.310 322 2HD1 ILE 40 2HD1 ILE 40 8.932 28.944 -0.950 323 3HD1 ILE 40 1HD1 ILE 40 8.582 29.633 0.651 324 H LYS 41 H LYS 41 4.378 33.205 0.115 325 HA LYS 41 HA LYS 41 2.831 31.723 2.186 326 1HB LYS 41 1HB LYS 41 2.744 33.860 3.368 327 2HB LYS 41 2HB LYS 41 4.421 33.479 2.919 328 1HG LYS 41 2HG LYS 41 4.147 34.957 0.888 329 2HG LYS 41 1HG LYS 41 2.543 35.417 1.497 330 1HD LYS 41 1HD LYS 41 3.533 36.317 3.546 331 2HD LYS 41 2HD LYS 41 5.150 35.778 3.037 332 1HE LYS 41 2HE LYS 41 3.452 37.668 1.360 333 2HE LYS 41 1HE LYS 41 4.569 38.252 2.615 334 1HZ LYS 41 1HZ LYS 41 5.364 36.537 0.359 335 2HZ LYS 41 3HZ LYS 41 5.528 38.181 0.393 336 3HZ LYS 41 2HZ LYS 41 6.357 37.248 1.470 337 H GLU 42 H GLU 42 2.379 33.889 -0.611 338 HA GLU 42 HA GLU 42 -0.355 34.554 0.050 339 1HB GLU 42 1HB GLU 42 1.187 34.726 -2.575 340 2HB GLU 42 2HB GLU 42 -0.403 35.457 -2.270 341 1HG GLU 42 1HG GLU 42 2.155 36.095 -0.730 342 2HG GLU 42 2HG GLU 42 1.439 37.105 -1.996 343 H LEU 43 H LEU 43 1.213 32.082 -2.044 344 HA LEU 43 HA LEU 43 -1.336 31.173 -3.105 345 1HB LEU 43 1HB LEU 43 1.050 31.063 -4.161 346 2HB LEU 43 2HB LEU 43 1.264 29.610 -3.162 347 HG LEU 43 HG LEU 43 -1.273 29.779 -4.763 348 1HD1 LEU 43 3HD1 LEU 43 1.465 29.263 -6.008 349 2HD1 LEU 43 2HD1 LEU 43 -0.100 28.978 -6.806 350 3HD1 LEU 43 1HD1 LEU 43 0.387 30.632 -6.373 351 1HD2 LEU 43 2HD2 LEU 43 0.786 27.609 -4.153 352 2HD2 LEU 43 3HD2 LEU 43 -0.814 27.798 -3.404 353 3HD2 LEU 43 1HD2 LEU 43 -0.687 27.354 -5.118 354 H HIS 44 H HIS 44 0.886 30.232 -0.496 355 HA HIS 44 HA HIS 44 0.538 28.960 1.378 356 1HB HIS 44 1HB HIS 44 -2.218 28.166 0.394 357 2HB HIS 44 2HB HIS 44 -1.596 28.179 2.047 358 HD1 HIS 44 HD1 HIS 44 -3.681 30.119 -0.195 359 HD2 HIS 44 HD2 HIS 44 -1.024 31.024 2.902 360 HE1 HIS 44 HE1 HIS 44 -4.209 32.475 0.610 361 H TYR 45 H TYR 45 1.318 26.948 1.765 362 HA TYR 45 HA TYR 45 0.610 24.745 -0.053 363 1HB TYR 45 1HB TYR 45 2.861 24.186 -0.627 364 2HB TYR 45 2HB TYR 45 2.568 25.858 -1.103 365 HD1 TYR 45 HD1 TYR 45 3.238 27.635 0.890 366 HD2 TYR 45 HD2 TYR 45 4.934 23.731 0.255 367 HE1 TYR 45 HE1 TYR 45 5.292 28.329 2.093 368 HE2 TYR 45 HE2 TYR 45 6.992 24.426 1.444 369 HH TYR 45 HH TYR 45 7.996 26.077 2.699 370 H SER 46 H SER 46 1.114 22.655 0.839 371 HA SER 46 HA SER 46 0.322 22.412 3.477 372 1HB SER 46 1HB SER 46 1.552 20.598 1.459 373 2HB SER 46 2HB SER 46 1.567 20.042 3.152 374 HG SER 46 HG SER 46 -0.683 20.449 3.202 375 HA PRO 47 HA PRO 47 4.675 21.701 5.245 376 1HB PRO 47 2HB PRO 47 6.902 22.079 3.579 377 2HB PRO 47 1HB PRO 47 6.160 20.508 3.980 378 1HG PRO 47 2HG PRO 47 5.969 22.099 1.470 379 2HG PRO 47 1HG PRO 47 5.768 20.344 1.721 380 1HD PRO 47 1HD PRO 47 3.681 22.212 1.344 381 2HD PRO 47 2HD PRO 47 3.517 20.553 1.981 382 H SER 48 H SER 48 3.551 23.871 5.769 383 HA SER 48 HA SER 48 5.546 26.055 5.434 384 1HB SER 48 1HB SER 48 3.664 26.334 3.781 385 2HB SER 48 2HB SER 48 2.533 26.407 5.152 386 HG SER 48 HG SER 48 4.650 28.176 4.504 387 H ALA 49 H ALA 49 5.686 27.447 7.209 388 HA ALA 49 HA ALA 49 4.871 26.299 9.733 389 1HB ALA 49 3HB ALA 49 7.010 27.490 9.435 390 2HB ALA 49 2HB ALA 49 6.131 28.988 9.046 391 3HB ALA 49 1HB ALA 49 6.011 28.284 10.676 392 H VAL 50 H VAL 50 3.912 29.200 7.821 393 HA VAL 50 HA VAL 50 1.931 29.974 9.821 394 HB VAL 50 HB VAL 50 2.292 31.072 7.001 395 1HG1 VAL 50 1HG1 VAL 50 1.234 32.267 9.608 396 2HG1 VAL 50 2HG1 VAL 50 1.384 33.132 8.061 397 3HG1 VAL 50 3HG1 VAL 50 0.243 31.778 8.214 398 1HG2 VAL 50 1HG2 VAL 50 3.781 31.715 9.583 399 2HG2 VAL 50 3HG2 VAL 50 4.480 31.180 8.035 400 3HG2 VAL 50 2HG2 VAL 50 3.752 32.797 8.171 401 H ALA 51 H ALA 51 1.090 27.581 9.523 402 HA ALA 51 HA ALA 51 -0.700 27.243 7.218 403 1HB ALA 51 3HB ALA 51 0.530 25.327 8.191 404 2HB ALA 51 2HB ALA 51 -0.302 25.581 9.743 405 3HB ALA 51 1HB ALA 51 -1.229 25.093 8.305 406 H ARG 52 H ARG 52 -1.430 29.579 8.297 407 HA ARG 52 HA ARG 52 -3.796 28.992 10.028 408 1HB ARG 52 2HB ARG 52 -2.209 31.569 9.675 409 2HB ARG 52 1HB ARG 52 -3.614 31.356 10.740 410 1HG ARG 52 1HG ARG 52 -1.012 29.761 10.971 411 2HG ARG 52 2HG ARG 52 -1.391 31.203 11.934 412 1HD ARG 52 2HD ARG 52 -2.956 28.590 11.915 413 2HD ARG 52 1HD ARG 52 -1.909 29.176 13.210 414 HE ARG 52 HE ARG 52 -3.479 31.056 13.545 415 1HH1 ARG 52 1HH2 ARG 52 -4.690 28.186 11.799 416 2HH1 ARG 52 2HH2 ARG 52 -6.362 28.549 12.132 417 1HH2 ARG 52 2HH1 ARG 52 -5.688 31.481 13.972 418 2HH2 ARG 52 1HH1 ARG 52 -6.932 30.410 13.369 419 H SER 53 H SER 53 -2.558 30.735 7.163 420 HA SER 53 HA SER 53 -5.157 31.832 6.471 421 1HB SER 53 1HB SER 53 -2.590 31.546 4.850 422 2HB SER 53 2HB SER 53 -3.984 32.575 4.437 423 HG SER 53 HG SER 53 -3.617 33.721 6.364 424 H LEU 54 H LEU 54 -6.104 29.527 6.780 425 HA LEU 54 HA LEU 54 -5.640 27.564 4.723 426 1HB LEU 54 2HB LEU 54 -7.940 28.003 6.678 427 2HB LEU 54 1HB LEU 54 -7.752 26.559 5.656 428 HG LEU 54 HG LEU 54 -5.503 27.462 7.491 429 1HD1 LEU 54 3HD1 LEU 54 -7.864 25.673 8.212 430 2HD1 LEU 54 2HD1 LEU 54 -6.410 25.914 9.209 431 3HD1 LEU 54 1HD1 LEU 54 -7.514 27.275 8.904 432 1HD2 LEU 54 2HD2 LEU 54 -6.383 24.764 6.366 433 2HD2 LEU 54 3HD2 LEU 54 -5.014 25.741 5.786 434 3HD2 LEU 54 1HD2 LEU 54 -4.972 25.034 7.416 435 H LYS 55 H LYS 55 -8.227 30.004 5.317 436 HA LYS 55 HA LYS 55 -8.609 30.356 2.453 437 1HB LYS 55 2HB LYS 55 -10.896 29.611 2.333 438 2HB LYS 55 1HB LYS 55 -9.955 28.276 3.030 439 1HG LYS 55 2HG LYS 55 -11.561 28.266 4.649 440 2HG LYS 55 1HG LYS 55 -10.686 29.667 5.303 441 1HD LYS 55 2HD LYS 55 -12.192 30.979 3.514 442 2HD LYS 55 1HD LYS 55 -13.245 29.565 3.711 443 1HE LYS 55 2HE LYS 55 -13.420 29.946 6.097 444 2HE LYS 55 1HE LYS 55 -12.160 31.200 6.043 445 1HZ LYS 55 2HZ LYS 55 -13.625 32.501 4.648 446 2HZ LYS 55 3HZ LYS 55 -14.808 31.355 4.785 447 3HZ LYS 55 1HZ LYS 55 -14.306 32.183 6.119 448 H VAL 56 H VAL 56 -10.174 32.149 2.034 449 HA VAL 56 HA VAL 56 -9.839 34.219 4.071 450 HB VAL 56 HB VAL 56 -11.213 34.270 1.345 451 1HG1 VAL 56 2HG1 VAL 56 -10.279 36.489 3.225 452 2HG1 VAL 56 3HG1 VAL 56 -10.864 36.740 1.562 453 3HG1 VAL 56 1HG1 VAL 56 -11.965 36.102 2.805 454 1HG2 VAL 56 3HG2 VAL 56 -8.391 35.021 2.239 455 2HG2 VAL 56 2HG2 VAL 56 -8.839 33.706 1.126 456 3HG2 VAL 56 1HG2 VAL 56 -9.079 35.400 0.642 No H/Q in entry = 456 Start of MODEL 7 Raw file had 466 H/Q atoms Start of MODEL 7 1 1H MET 1 1H MET 1 -3.625 21.486 1.078 2 2H MET 1 2H MET 1 -3.506 21.643 2.715 3 3H MET 1 3H MET 1 -2.760 22.739 1.728 4 HA MET 1 HA MET 1 -1.107 21.332 2.560 5 1HB MET 1 2HB MET 1 -2.711 19.486 3.148 6 2HB MET 1 1HB MET 1 -2.762 19.034 1.429 7 1HG MET 1 2HG MET 1 -0.113 19.293 2.872 8 2HG MET 1 1HG MET 1 -1.087 17.827 3.061 9 1HE MET 1 2HE MET 1 1.027 16.463 2.255 10 2HE MET 1 1HE MET 1 1.865 16.746 0.710 11 3HE MET 1 3HE MET 1 1.935 17.971 1.998 12 H ALA 2 H ALA 2 0.634 21.495 1.254 13 HA ALA 2 HA ALA 2 0.594 20.540 -1.485 14 1HB ALA 2 1HB ALA 2 0.660 23.528 -0.902 15 2HB ALA 2 3HB ALA 2 1.140 22.803 -2.453 16 3HB ALA 2 2HB ALA 2 -0.538 22.654 -1.882 17 H THR 3 H THR 3 2.728 20.643 -2.444 18 HA THR 3 HA THR 3 4.863 20.865 -0.378 19 HB THR 3 HB THR 3 6.057 19.398 -2.239 20 HG1 THR 3 HG1 THR 3 4.164 19.642 -3.650 21 1HG2 THR 3 1HG2 THR 3 3.858 18.353 -0.400 22 2HG2 THR 3 2HG2 THR 3 5.161 17.369 -1.111 23 3HG2 THR 3 3HG2 THR 3 5.554 18.656 0.055 24 H ILE 4 H ILE 4 6.953 21.653 -1.068 25 HA ILE 4 HA ILE 4 6.826 24.125 -2.426 26 HB ILE 4 HB ILE 4 8.492 23.481 -0.712 27 1HG1 ILE 4 1HG1 ILE 4 8.832 25.208 -2.766 28 2HG1 ILE 4 2HG1 ILE 4 10.046 24.964 -1.493 29 1HG2 ILE 4 2HG2 ILE 4 9.677 21.728 -2.910 30 2HG2 ILE 4 1HG2 ILE 4 10.448 22.089 -1.349 31 3HG2 ILE 4 3HG2 ILE 4 8.929 21.171 -1.398 32 1HD1 ILE 4 2HD1 ILE 4 10.044 23.455 -4.143 33 2HD1 ILE 4 1HD1 ILE 4 10.993 24.915 -3.824 34 3HD1 ILE 4 3HD1 ILE 4 11.312 23.435 -2.899 35 H LYS 5 H LYS 5 7.371 20.850 -3.577 36 HA LYS 5 HA LYS 5 8.688 21.187 -5.991 37 1HB LYS 5 1HB LYS 5 6.323 19.417 -5.254 38 2HB LYS 5 2HB LYS 5 7.259 19.233 -6.751 39 1HG LYS 5 2HG LYS 5 9.338 18.957 -5.372 40 2HG LYS 5 1HG LYS 5 8.341 19.031 -3.899 41 1HD LYS 5 1HD LYS 5 7.944 16.991 -6.139 42 2HD LYS 5 2HD LYS 5 8.880 16.681 -4.659 43 1HE LYS 5 2HE LYS 5 6.820 17.277 -3.315 44 2HE LYS 5 1HE LYS 5 5.912 17.365 -4.839 45 1HZ LYS 5 2HZ LYS 5 6.488 15.083 -5.241 46 2HZ LYS 5 3HZ LYS 5 7.318 14.999 -3.818 47 3HZ LYS 5 1HZ LYS 5 5.685 15.240 -3.808 48 H ASP 6 H ASP 6 5.109 21.135 -5.625 49 HA ASP 6 HA ASP 6 4.505 21.981 -8.245 50 1HB ASP 6 1HB ASP 6 2.833 22.578 -5.781 51 2HB ASP 6 2HB ASP 6 2.276 22.236 -7.432 52 H VAL 7 H VAL 7 4.903 23.881 -5.217 53 HA VAL 7 HA VAL 7 4.128 26.392 -6.231 54 HB VAL 7 HB VAL 7 6.173 25.660 -4.092 55 1HG1 VAL 7 3HG1 VAL 7 4.774 28.298 -4.703 56 2HG1 VAL 7 2HG1 VAL 7 5.738 27.966 -3.250 57 3HG1 VAL 7 1HG1 VAL 7 6.517 27.976 -4.844 58 1HG2 VAL 7 3HG2 VAL 7 3.217 26.409 -3.970 59 2HG2 VAL 7 1HG2 VAL 7 3.902 24.802 -3.648 60 3HG2 VAL 7 2HG2 VAL 7 4.270 26.157 -2.559 61 H ALA 8 H ALA 8 7.331 24.761 -6.263 62 HA ALA 8 HA ALA 8 8.813 26.949 -7.293 63 1HB ALA 8 1HB ALA 8 9.761 24.894 -6.249 64 2HB ALA 8 3HB ALA 8 9.293 23.973 -7.696 65 3HB ALA 8 2HB ALA 8 10.492 25.277 -7.822 66 H LYS 9 H LYS 9 6.971 24.331 -8.926 67 HA LYS 9 HA LYS 9 7.829 24.977 -11.580 68 1HB LYS 9 1HB LYS 9 5.299 23.645 -10.524 69 2HB LYS 9 2HB LYS 9 5.755 23.717 -12.242 70 1HG LYS 9 2HG LYS 9 7.813 22.478 -11.802 71 2HG LYS 9 1HG LYS 9 7.500 22.508 -10.051 72 1HD LYS 9 2HD LYS 9 5.373 21.243 -10.447 73 2HD LYS 9 1HD LYS 9 5.791 21.136 -12.173 74 1HE LYS 9 1HE LYS 9 7.878 19.939 -11.600 75 2HE LYS 9 2HE LYS 9 7.486 20.068 -9.871 76 1HZ LYS 9 3HZ LYS 9 5.885 18.652 -11.886 77 2HZ LYS 9 2HZ LYS 9 6.871 17.948 -10.768 78 3HZ LYS 9 1HZ LYS 9 5.527 18.770 -10.279 79 H ARG 10 H ARG 10 4.920 25.907 -9.669 80 HA ARG 10 HA ARG 10 3.788 27.588 -11.681 81 1HB ARG 10 1HB ARG 10 2.502 26.681 -9.802 82 2HB ARG 10 2HB ARG 10 3.505 27.582 -8.643 83 1HG ARG 10 1HG ARG 10 2.285 29.247 -10.791 84 2HG ARG 10 2HG ARG 10 1.122 28.492 -9.682 85 1HD ARG 10 2HD ARG 10 2.346 29.408 -7.742 86 2HD ARG 10 1HD ARG 10 3.530 30.160 -8.827 87 HE ARG 10 HE ARG 10 0.789 31.058 -8.264 88 1HH1 ARG 10 1HH2 ARG 10 3.427 31.142 -10.643 89 2HH1 ARG 10 2HH2 ARG 10 3.069 32.773 -11.170 90 1HH2 ARG 10 1HH1 ARG 10 0.418 33.255 -8.865 91 2HH2 ARG 10 2HH1 ARG 10 1.294 33.939 -10.225 92 H ALA 11 H ALA 11 6.275 28.113 -9.192 93 HA ALA 11 HA ALA 11 6.214 30.989 -9.312 94 1HB ALA 11 3HB ALA 11 8.358 29.037 -8.383 95 2HB ALA 11 1HB ALA 11 8.382 30.793 -8.109 96 3HB ALA 11 2HB ALA 11 7.107 29.795 -7.373 97 H ASN 12 H ASN 12 8.470 28.512 -10.714 98 HA ASN 12 HA ASN 12 8.999 30.373 -12.942 99 1HB ASN 12 1HB ASN 12 10.633 31.028 -11.246 100 2HB ASN 12 2HB ASN 12 11.156 29.342 -11.060 101 1HD2 ASN 12 1HD2 ASN 12 13.618 29.721 -13.528 102 2HD2 ASN 12 2HD2 ASN 12 13.132 29.078 -11.971 103 H VAL 13 H VAL 13 10.929 27.545 -11.802 104 HA VAL 13 HA VAL 13 9.827 25.949 -14.053 105 HB VAL 13 HB VAL 13 12.777 26.616 -13.615 106 1HG1 VAL 13 1HG1 VAL 13 11.400 24.629 -15.480 107 2HG1 VAL 13 2HG1 VAL 13 13.085 25.164 -15.671 108 3HG1 VAL 13 3HG1 VAL 13 12.599 24.266 -14.218 109 1HG2 VAL 13 2HG2 VAL 13 10.828 27.148 -15.908 110 2HG2 VAL 13 3HG2 VAL 13 11.565 28.364 -14.840 111 3HG2 VAL 13 1HG2 VAL 13 12.579 27.451 -15.975 112 H SER 14 H SER 14 12.546 25.744 -11.651 113 HA SER 14 HA SER 14 11.312 23.216 -10.655 114 1HB SER 14 2HB SER 14 14.211 23.692 -11.465 115 2HB SER 14 1HB SER 14 13.635 22.262 -10.575 116 HG SER 14 HG SER 14 13.708 21.936 -12.850 117 H THR 15 H THR 15 12.535 22.463 -8.634 118 HA THR 15 HA THR 15 12.091 24.277 -6.560 119 HB THR 15 HB THR 15 13.417 22.634 -5.195 120 HG1 THR 15 HG1 THR 15 14.229 20.834 -6.336 121 1HG2 THR 15 1HG2 THR 15 10.994 22.297 -5.824 122 2HG2 THR 15 3HG2 THR 15 11.536 21.319 -7.207 123 3HG2 THR 15 2HG2 THR 15 11.880 20.780 -5.548 124 H THR 16 H THR 16 15.031 23.764 -8.501 125 HA THR 16 HA THR 16 16.973 24.855 -6.844 126 HB THR 16 HB THR 16 17.300 23.811 -9.107 127 HG1 THR 16 HG1 THR 16 18.479 26.376 -8.757 128 1HG2 THR 16 1HG2 THR 16 15.520 25.270 -10.234 129 2HG2 THR 16 3HG2 THR 16 16.716 26.591 -10.204 130 3HG2 THR 16 2HG2 THR 16 17.057 25.100 -11.111 131 H THR 17 H THR 17 14.641 26.646 -8.947 132 HA THR 17 HA THR 17 15.715 29.219 -8.537 133 HB THR 17 HB THR 17 12.758 28.579 -8.825 134 HG1 THR 17 HG1 THR 17 14.885 28.435 -10.693 135 1HG2 THR 17 3HG2 THR 17 14.545 30.813 -9.891 136 2HG2 THR 17 1HG2 THR 17 12.801 30.657 -10.177 137 3HG2 THR 17 2HG2 THR 17 13.403 30.961 -8.536 138 H VAL 18 H VAL 18 13.743 27.205 -6.414 139 HA VAL 18 HA VAL 18 13.200 29.444 -4.578 140 HB VAL 18 HB VAL 18 12.619 26.460 -4.321 141 1HG1 VAL 18 2HG1 VAL 18 11.578 28.920 -2.852 142 2HG1 VAL 18 1HG1 VAL 18 10.890 27.287 -2.692 143 3HG1 VAL 18 3HG1 VAL 18 12.559 27.604 -2.167 144 1HG2 VAL 18 1HG2 VAL 18 10.926 28.754 -5.395 145 2HG2 VAL 18 2HG2 VAL 18 11.482 27.326 -6.298 146 3HG2 VAL 18 3HG2 VAL 18 10.289 27.143 -4.991 147 H SER 19 H SER 19 15.290 26.567 -4.885 148 HA SER 19 HA SER 19 16.211 26.407 -2.229 149 1HB SER 19 1HB SER 19 17.741 25.811 -4.797 150 2HB SER 19 2HB SER 19 18.094 25.162 -3.178 151 HG SER 19 HG SER 19 16.843 23.721 -4.452 152 H HIS 20 H HIS 20 17.488 28.309 -5.021 153 HA HIS 20 HA HIS 20 19.777 29.319 -3.731 154 1HB HIS 20 2HB HIS 20 18.025 30.864 -5.663 155 2HB HIS 20 1HB HIS 20 19.759 31.059 -5.376 156 HD1 HIS 20 HD1 HIS 20 20.999 28.388 -5.765 157 HD2 HIS 20 HD2 HIS 20 17.745 29.672 -8.038 158 HE1 HIS 20 HE1 HIS 20 20.987 27.028 -7.917 159 H VAL 21 H VAL 21 16.390 30.522 -3.699 160 HA VAL 21 HA VAL 21 16.951 32.980 -2.438 161 HB VAL 21 HB VAL 21 14.414 31.372 -1.968 162 1HG1 VAL 21 3HG1 VAL 21 15.059 34.337 -2.281 163 2HG1 VAL 21 1HG1 VAL 21 13.410 33.673 -2.203 164 3HG1 VAL 21 2HG1 VAL 21 14.502 33.511 -0.806 165 1HG2 VAL 21 2HG2 VAL 21 15.415 32.764 -4.466 166 2HG2 VAL 21 1HG2 VAL 21 14.734 31.132 -4.301 167 3HG2 VAL 21 3HG2 VAL 21 13.676 32.546 -4.145 168 H ILE 22 H ILE 22 16.759 29.747 -1.019 169 HA ILE 22 HA ILE 22 16.359 30.818 1.658 170 HB ILE 22 HB ILE 22 17.300 28.005 1.060 171 1HG1 ILE 22 2HG1 ILE 22 14.525 29.197 0.597 172 2HG1 ILE 22 1HG1 ILE 22 15.547 28.333 -0.571 173 1HG2 ILE 22 3HG2 ILE 22 16.995 28.883 3.419 174 2HG2 ILE 22 2HG2 ILE 22 15.274 29.139 3.046 175 3HG2 ILE 22 1HG2 ILE 22 15.960 27.495 3.034 176 1HD1 ILE 22 2HD1 ILE 22 15.411 26.307 0.980 177 2HD1 ILE 22 3HD1 ILE 22 14.126 27.182 1.849 178 3HD1 ILE 22 1HD1 ILE 22 13.908 26.753 0.138 179 H ASN 23 H ASN 23 19.210 29.958 -0.316 180 HA ASN 23 HA ASN 23 20.889 30.333 2.148 181 1HB ASN 23 2HB ASN 23 22.466 28.790 1.260 182 2HB ASN 23 1HB ASN 23 20.870 28.033 1.091 183 1HD2 ASN 23 1HD2 ASN 23 20.861 28.061 -2.474 184 2HD2 ASN 23 2HD2 ASN 23 19.841 28.031 -1.052 185 H LYS 24 H LYS 24 20.466 31.179 -1.262 186 HA LYS 24 HA LYS 24 21.702 33.682 -1.161 187 1HB LYS 24 2HB LYS 24 23.668 31.539 -1.169 188 2HB LYS 24 1HB LYS 24 23.751 32.420 -2.706 189 1HG LYS 24 1HG LYS 24 24.022 34.542 -1.570 190 2HG LYS 24 2HG LYS 24 23.734 33.795 0.017 191 1HD LYS 24 2HD LYS 24 25.917 32.535 -1.571 192 2HD LYS 24 1HD LYS 24 26.226 34.218 -1.088 193 1HE LYS 24 1HE LYS 24 27.060 32.674 0.634 194 2HE LYS 24 2HE LYS 24 25.716 33.641 1.271 195 1HZ LYS 24 1HZ LYS 24 25.482 30.899 0.241 196 2HZ LYS 24 2HZ LYS 24 25.550 31.312 1.834 197 3HZ LYS 24 3HZ LYS 24 24.267 31.795 0.911 198 H THR 25 H THR 25 20.217 34.351 -2.599 199 HA THR 25 HA THR 25 18.990 32.976 -4.651 200 HB THR 25 HB THR 25 18.531 35.193 -5.654 201 HG1 THR 25 HG1 THR 25 20.204 36.171 -3.575 202 1HG2 THR 25 3HG2 THR 25 18.332 34.943 -2.618 203 2HG2 THR 25 1HG2 THR 25 17.504 36.204 -3.559 204 3HG2 THR 25 2HG2 THR 25 17.112 34.494 -3.830 205 H ARG 26 H ARG 26 22.189 34.553 -4.768 206 HA ARG 26 HA ARG 26 23.858 34.411 -6.338 207 1HB ARG 26 1HB ARG 26 22.369 32.055 -6.843 208 2HB ARG 26 2HB ARG 26 22.545 32.830 -8.426 209 1HG ARG 26 1HG ARG 26 24.449 31.355 -8.060 210 2HG ARG 26 2HG ARG 26 25.021 33.038 -7.993 211 1HD ARG 26 1HD ARG 26 25.887 31.447 -6.156 212 2HD ARG 26 2HD ARG 26 25.215 32.990 -5.615 213 HE ARG 26 HE ARG 26 23.316 31.888 -4.738 214 1HH1 ARG 26 2HH2 ARG 26 25.394 29.602 -6.487 215 2HH1 ARG 26 1HH2 ARG 26 24.789 28.203 -5.635 216 1HH2 ARG 26 1HH1 ARG 26 22.468 30.043 -3.694 217 2HH2 ARG 26 2HH1 ARG 26 23.134 28.456 -4.021 218 H PHE 27 H PHE 27 23.674 34.478 -9.207 219 HA PHE 27 HA PHE 27 22.729 37.219 -9.472 220 1HB PHE 27 1HB PHE 27 24.806 36.591 -10.518 221 2HB PHE 27 2HB PHE 27 24.032 35.254 -11.382 222 HD1 PHE 27 HD1 PHE 27 22.481 38.650 -11.068 223 HD2 PHE 27 HD2 PHE 27 24.703 35.941 -13.589 224 HE1 PHE 27 HE1 PHE 27 22.072 40.123 -13.020 225 HE2 PHE 27 HE2 PHE 27 24.286 37.425 -15.537 226 HZ PHE 27 HZ PHE 27 22.972 39.512 -15.253 227 H VAL 28 H VAL 28 20.502 37.274 -9.342 228 HA VAL 28 HA VAL 28 19.093 36.413 -11.780 229 HB VAL 28 HB VAL 28 17.130 35.656 -10.205 230 1HG1 VAL 28 3HG1 VAL 28 18.486 34.214 -11.805 231 2HG1 VAL 28 2HG1 VAL 28 19.578 33.835 -10.454 232 3HG1 VAL 28 1HG1 VAL 28 17.874 33.345 -10.381 233 1HG2 VAL 28 1HG2 VAL 28 18.260 36.323 -8.084 234 2HG2 VAL 28 2HG2 VAL 28 17.906 34.583 -8.108 235 3HG2 VAL 28 3HG2 VAL 28 19.557 35.150 -8.402 236 H ALA 29 H ALA 29 17.197 37.669 -12.148 237 HA ALA 29 HA ALA 29 17.344 40.323 -11.050 238 1HB ALA 29 3HB ALA 29 16.573 39.843 -13.355 239 2HB ALA 29 2HB ALA 29 15.173 38.953 -12.704 240 3HB ALA 29 1HB ALA 29 15.323 40.706 -12.428 241 H GLU 30 H GLU 30 15.706 41.403 -9.782 242 HA GLU 30 HA GLU 30 14.889 40.029 -7.466 243 1HB GLU 30 1HB GLU 30 13.873 42.584 -8.783 244 2HB GLU 30 2HB GLU 30 13.331 42.027 -7.184 245 1HG GLU 30 2HG GLU 30 15.111 43.555 -6.748 246 2HG GLU 30 1HG GLU 30 15.798 41.939 -6.504 247 H GLU 31 H GLU 31 13.267 40.507 -10.587 248 HA GLU 31 HA GLU 31 10.641 39.822 -9.930 249 1HB GLU 31 1HB GLU 31 11.495 40.677 -12.132 250 2HB GLU 31 2HB GLU 31 12.165 39.061 -12.457 251 1HG GLU 31 2HG GLU 31 9.936 38.065 -12.352 252 2HG GLU 31 1HG GLU 31 9.228 39.616 -11.847 253 H THR 32 H THR 32 13.464 37.635 -10.624 254 HA THR 32 HA THR 32 11.880 35.255 -10.660 255 HB THR 32 HB THR 32 14.781 35.343 -9.827 256 HG1 THR 32 HG1 THR 32 15.203 35.508 -12.116 257 1HG2 THR 32 3HG2 THR 32 13.549 33.172 -10.060 258 2HG2 THR 32 2HG2 THR 32 13.201 33.586 -11.753 259 3HG2 THR 32 1HG2 THR 32 14.881 33.329 -11.229 260 H ARG 33 H ARG 33 13.061 37.296 -8.057 261 HA ARG 33 HA ARG 33 12.823 35.187 -6.027 262 1HB ARG 33 1HB ARG 33 13.168 38.182 -5.630 263 2HB ARG 33 2HB ARG 33 13.526 36.888 -4.470 264 1HG ARG 33 2HG ARG 33 14.962 37.388 -7.118 265 2HG ARG 33 1HG ARG 33 15.597 37.709 -5.490 266 1HD ARG 33 2HD ARG 33 16.463 35.639 -5.585 267 2HD ARG 33 1HD ARG 33 14.823 35.052 -5.305 268 HE ARG 33 HE ARG 33 15.743 35.548 -8.094 269 1HH1 ARG 33 1HH2 ARG 33 13.829 33.511 -6.036 270 2HH1 ARG 33 2HH2 ARG 33 14.312 31.995 -6.765 271 1HH2 ARG 33 2HH1 ARG 33 16.429 33.512 -9.142 272 2HH2 ARG 33 1HH1 ARG 33 15.652 32.029 -8.645 273 H ASN 34 H ASN 34 11.125 38.207 -6.982 274 HA ASN 34 HA ASN 34 9.116 38.176 -5.020 275 1HB ASN 34 2HB ASN 34 9.106 39.089 -7.924 276 2HB ASN 34 1HB ASN 34 7.753 39.378 -6.811 277 1HD2 ASN 34 1HD2 ASN 34 9.609 41.690 -4.711 278 2HD2 ASN 34 2HD2 ASN 34 8.446 40.385 -4.615 279 H ALA 35 H ALA 35 9.287 36.507 -8.194 280 HA ALA 35 HA ALA 35 6.681 35.435 -8.210 281 1HB ALA 35 1HB ALA 35 8.213 35.443 -10.143 282 2HB ALA 35 2HB ALA 35 9.266 34.266 -9.320 283 3HB ALA 35 3HB ALA 35 7.617 33.801 -9.805 284 H VAL 36 H VAL 36 9.702 34.156 -6.700 285 HA VAL 36 HA VAL 36 8.581 31.613 -6.023 286 HB VAL 36 HB VAL 36 10.957 33.218 -5.023 287 1HG1 VAL 36 1HG1 VAL 36 9.960 30.481 -4.128 288 2HG1 VAL 36 3HG1 VAL 36 11.634 31.038 -3.899 289 3HG1 VAL 36 2HG1 VAL 36 10.299 31.900 -3.109 290 1HG2 VAL 36 3HG2 VAL 36 10.656 30.649 -6.641 291 2HG2 VAL 36 1HG2 VAL 36 11.066 32.246 -7.300 292 3HG2 VAL 36 2HG2 VAL 36 12.196 31.423 -6.203 293 H TRP 37 H TRP 37 9.195 34.529 -3.960 294 HA TRP 37 HA TRP 37 7.901 33.376 -1.694 295 1HB TRP 37 1HB TRP 37 8.707 36.183 -2.453 296 2HB TRP 37 2HB TRP 37 7.868 35.835 -0.933 297 HD1 TRP 37 HD1 TRP 37 11.194 36.399 -2.039 298 HE1 TRP 37 HE1 TRP 37 13.002 35.276 -0.580 299 HE3 TRP 37 HE3 TRP 37 8.242 33.067 0.509 300 HZ2 TRP 37 HZ2 TRP 37 13.146 33.202 1.386 301 HZ3 TRP 37 HZ3 TRP 37 9.262 31.531 2.164 302 HH2 TRP 37 HH2 TRP 37 11.704 31.591 2.603 303 H ALA 38 H ALA 38 6.680 35.249 -4.459 304 HA ALA 38 HA ALA 38 4.116 35.850 -3.303 305 1HB ALA 38 2HB ALA 38 4.999 35.525 -6.202 306 2HB ALA 38 3HB ALA 38 3.435 36.193 -5.678 307 3HB ALA 38 1HB ALA 38 4.944 37.042 -5.273 308 H ALA 39 H ALA 39 5.279 33.232 -5.509 309 HA ALA 39 HA ALA 39 2.844 31.812 -5.687 310 1HB ALA 39 2HB ALA 39 4.798 31.426 -7.139 311 2HB ALA 39 1HB ALA 39 5.711 30.782 -5.755 312 3HB ALA 39 3HB ALA 39 4.281 29.913 -6.357 313 H ILE 40 H ILE 40 5.518 31.618 -3.300 314 HA ILE 40 HA ILE 40 4.697 29.353 -1.864 315 HB ILE 40 HB ILE 40 6.213 31.881 -1.212 316 1HG1 ILE 40 1HG1 ILE 40 7.130 29.832 -2.502 317 2HG1 ILE 40 2HG1 ILE 40 8.100 30.457 -1.151 318 1HG2 ILE 40 2HG2 ILE 40 5.299 29.771 0.778 319 2HG2 ILE 40 1HG2 ILE 40 6.743 30.781 1.050 320 3HG2 ILE 40 3HG2 ILE 40 5.144 31.539 0.893 321 1HD1 ILE 40 2HD1 ILE 40 6.170 28.099 -0.982 322 2HD1 ILE 40 3HD1 ILE 40 7.939 27.981 -1.092 323 3HD1 ILE 40 1HD1 ILE 40 7.182 28.720 0.336 324 H LYS 41 H LYS 41 3.796 32.794 -1.332 325 HA LYS 41 HA LYS 41 2.026 32.153 0.855 326 1HB LYS 41 1HB LYS 41 3.297 34.339 0.440 327 2HB LYS 41 2HB LYS 41 2.108 34.684 -0.837 328 1HG LYS 41 1HG LYS 41 1.207 35.778 1.046 329 2HG LYS 41 2HG LYS 41 0.315 34.243 1.019 330 1HD LYS 41 1HD LYS 41 1.915 33.297 2.683 331 2HD LYS 41 2HD LYS 41 2.786 34.847 2.717 332 1HE LYS 41 2HE LYS 41 -0.168 34.509 3.407 333 2HE LYS 41 1HE LYS 41 1.141 34.549 4.607 334 1HZ LYS 41 2HZ LYS 41 1.705 36.739 3.806 335 2HZ LYS 41 1HZ LYS 41 0.451 36.705 2.734 336 3HZ LYS 41 3HZ LYS 41 0.151 36.686 4.355 337 H GLU 42 H GLU 42 1.716 32.578 -2.652 338 HA GLU 42 HA GLU 42 -1.082 32.964 -2.746 339 1HB GLU 42 1HB GLU 42 0.514 33.453 -4.594 340 2HB GLU 42 2HB GLU 42 0.761 31.708 -4.817 341 1HG GLU 42 2HG GLU 42 -1.759 31.513 -5.177 342 2HG GLU 42 1HG GLU 42 -1.807 33.288 -5.216 343 H LEU 43 H LEU 43 0.785 29.972 -3.552 344 HA LEU 43 HA LEU 43 -1.674 28.385 -3.424 345 1HB LEU 43 1HB LEU 43 1.227 27.584 -3.890 346 2HB LEU 43 2HB LEU 43 -0.191 26.544 -4.137 347 HG LEU 43 HG LEU 43 0.396 29.149 -5.631 348 1HD1 LEU 43 2HD1 LEU 43 0.468 26.223 -6.489 349 2HD1 LEU 43 3HD1 LEU 43 0.674 27.616 -7.575 350 3HD1 LEU 43 1HD1 LEU 43 1.871 27.299 -6.299 351 1HD2 LEU 43 2HD2 LEU 43 -1.908 27.157 -5.754 352 2HD2 LEU 43 3HD2 LEU 43 -1.994 28.914 -5.481 353 3HD2 LEU 43 1HD2 LEU 43 -1.539 28.286 -7.079 354 H HIS 44 H HIS 44 0.931 29.234 -1.245 355 HA HIS 44 HA HIS 44 1.274 28.703 0.943 356 1HB HIS 44 1HB HIS 44 -0.586 28.358 2.113 357 2HB HIS 44 2HB HIS 44 -1.469 28.054 0.612 358 HD1 HIS 44 HD1 HIS 44 0.542 26.166 3.292 359 HD2 HIS 44 HD2 HIS 44 -2.360 25.430 0.360 360 HE1 HIS 44 HE1 HIS 44 -0.239 23.761 3.563 361 H TYR 45 H TYR 45 2.673 27.308 1.887 362 HA TYR 45 HA TYR 45 3.055 24.633 0.593 363 1HB TYR 45 1HB TYR 45 4.865 25.929 -0.191 364 2HB TYR 45 2HB TYR 45 5.022 26.810 1.336 365 HD1 TYR 45 HD2 TYR 45 5.050 23.173 0.316 366 HD2 TYR 45 HD1 TYR 45 6.996 26.356 2.465 367 HE1 TYR 45 HE2 TYR 45 6.815 21.593 1.059 368 HE2 TYR 45 HE1 TYR 45 8.765 24.775 3.200 369 HH TYR 45 HH TYR 45 8.718 21.311 2.303 370 H SER 46 H SER 46 3.453 22.923 1.994 371 HA SER 46 HA SER 46 3.139 23.546 4.891 372 1HB SER 46 2HB SER 46 1.546 21.986 3.485 373 2HB SER 46 1HB SER 46 2.846 20.792 3.705 374 HG SER 46 HG SER 46 1.564 22.271 5.771 375 HA PRO 47 HA PRO 47 7.522 22.431 4.853 376 1HB PRO 47 1HB PRO 47 7.836 23.013 7.618 377 2HB PRO 47 2HB PRO 47 8.189 24.104 6.249 378 1HG PRO 47 2HG PRO 47 5.959 24.194 8.160 379 2HG PRO 47 1HG PRO 47 6.478 25.426 6.976 380 1HD PRO 47 2HD PRO 47 4.215 23.663 6.802 381 2HD PRO 47 1HD PRO 47 4.800 24.819 5.568 382 H SER 48 H SER 48 8.864 21.177 6.821 383 HA SER 48 HA SER 48 8.095 18.517 6.783 384 1HB SER 48 1HB SER 48 9.550 19.906 9.073 385 2HB SER 48 2HB SER 48 9.682 18.196 8.593 386 HG SER 48 HG SER 48 10.502 18.938 6.573 387 H ALA 49 H ALA 49 7.259 21.030 9.209 388 HA ALA 49 HA ALA 49 5.634 19.214 10.795 389 1HB ALA 49 2HB ALA 49 5.852 22.256 10.724 390 2HB ALA 49 3HB ALA 49 4.965 21.319 11.949 391 3HB ALA 49 1HB ALA 49 6.733 21.160 11.816 392 H VAL 50 H VAL 50 4.277 18.293 9.156 393 HA VAL 50 HA VAL 50 2.774 19.597 7.230 394 HB VAL 50 HB VAL 50 1.997 17.206 8.959 395 1HG1 VAL 50 2HG1 VAL 50 0.902 18.237 6.301 396 2HG1 VAL 50 1HG1 VAL 50 0.553 16.626 6.973 397 3HG1 VAL 50 3HG1 VAL 50 0.012 18.082 7.837 398 1HG2 VAL 50 1HG2 VAL 50 3.396 17.464 6.257 399 2HG2 VAL 50 2HG2 VAL 50 4.115 16.867 7.770 400 3HG2 VAL 50 3HG2 VAL 50 2.838 15.929 6.964 401 H ALA 51 H ALA 51 1.328 21.193 7.302 402 HA ALA 51 HA ALA 51 0.145 22.036 9.825 403 1HB ALA 51 2HB ALA 51 0.885 23.660 8.121 404 2HB ALA 51 3HB ALA 51 -0.279 22.982 6.956 405 3HB ALA 51 1HB ALA 51 -0.862 23.810 8.419 406 H ARG 52 H ARG 52 -0.862 19.800 10.103 407 HA ARG 52 HA ARG 52 -2.968 18.863 8.473 408 1HB ARG 52 2HB ARG 52 -1.728 17.679 10.379 409 2HB ARG 52 1HB ARG 52 -2.777 18.579 11.499 410 1HG ARG 52 1HG ARG 52 -3.885 16.503 11.194 411 2HG ARG 52 2HG ARG 52 -4.761 17.617 10.123 412 1HD ARG 52 1HD ARG 52 -3.489 16.810 8.187 413 2HD ARG 52 2HD ARG 52 -2.487 15.786 9.238 414 HE ARG 52 HE ARG 52 -5.214 15.103 9.650 415 1HH1 ARG 52 2HH1 ARG 52 -2.709 14.938 7.153 416 2HH1 ARG 52 1HH1 ARG 52 -3.358 13.500 6.402 417 1HH2 ARG 52 1HH2 ARG 52 -6.074 13.207 8.650 418 2HH2 ARG 52 2HH2 ARG 52 -5.282 12.515 7.254 419 H SER 53 H SER 53 -2.896 21.348 11.016 420 HA SER 53 HA SER 53 -5.697 21.572 11.449 421 1HB SER 53 1HB SER 53 -3.884 22.541 12.884 422 2HB SER 53 2HB SER 53 -3.563 23.744 11.612 423 HG SER 53 HG SER 53 -5.011 24.526 13.202 424 H LEU 54 H LEU 54 -3.547 22.814 8.903 425 HA LEU 54 HA LEU 54 -3.926 24.035 7.014 426 1HB LEU 54 2HB LEU 54 -6.694 22.786 7.317 427 2HB LEU 54 1HB LEU 54 -6.126 23.627 5.860 428 HG LEU 54 HG LEU 54 -4.649 21.256 7.080 429 1HD1 LEU 54 1HD1 LEU 54 -6.716 21.293 4.840 430 2HD1 LEU 54 3HD1 LEU 54 -5.735 19.888 5.323 431 3HD1 LEU 54 2HD1 LEU 54 -6.934 20.564 6.450 432 1HD2 LEU 54 3HD2 LEU 54 -4.578 22.646 4.367 433 2HD2 LEU 54 2HD2 LEU 54 -3.280 22.614 5.582 434 3HD2 LEU 54 1HD2 LEU 54 -3.736 21.123 4.733 435 H LYS 55 H LYS 55 -7.316 24.627 7.482 436 HA LYS 55 HA LYS 55 -6.989 27.069 9.027 437 1HB LYS 55 2HB LYS 55 -6.160 27.727 6.747 438 2HB LYS 55 1HB LYS 55 -7.737 27.260 6.073 439 1HG LYS 55 1HG LYS 55 -8.867 28.924 7.502 440 2HG LYS 55 2HG LYS 55 -7.315 29.363 8.253 441 1HD LYS 55 1HD LYS 55 -7.779 29.550 5.248 442 2HD LYS 55 2HD LYS 55 -8.177 30.887 6.354 443 1HE LYS 55 1HE LYS 55 -5.809 30.828 7.201 444 2HE LYS 55 2HE LYS 55 -5.434 29.603 5.969 445 1HZ LYS 55 2HZ LYS 55 -6.072 31.182 4.296 446 2HZ LYS 55 1HZ LYS 55 -6.413 32.320 5.439 447 3HZ LYS 55 3HZ LYS 55 -4.862 31.792 5.238 448 H VAL 56 H VAL 56 -8.971 27.783 9.819 449 HA VAL 56 HA VAL 56 -11.417 26.390 8.845 450 HB VAL 56 HB VAL 56 -10.577 26.754 11.760 451 1HG1 VAL 56 1HG1 VAL 56 -13.038 25.494 10.464 452 2HG1 VAL 56 3HG1 VAL 56 -12.635 25.386 12.195 453 3HG1 VAL 56 2HG1 VAL 56 -13.004 26.966 11.465 454 1HG2 VAL 56 1HG2 VAL 56 -10.781 24.283 9.980 455 2HG2 VAL 56 3HG2 VAL 56 -9.307 24.938 10.735 456 3HG2 VAL 56 2HG2 VAL 56 -10.586 24.232 11.748 No H/Q in entry = 456 Start of MODEL 8 Raw file had 466 H/Q atoms Start of MODEL 8 1 1H MET 1 2H MET 1 3.397 18.881 -1.763 2 2H MET 1 1H MET 1 2.299 17.770 -2.295 3 3H MET 1 3H MET 1 2.384 19.256 -3.012 4 HA MET 1 HA MET 1 0.485 19.171 -1.621 5 1HB MET 1 1HB MET 1 1.539 17.389 -0.124 6 2HB MET 1 2HB MET 1 2.408 18.704 0.694 7 1HG MET 1 1HG MET 1 -0.600 18.783 0.317 8 2HG MET 1 2HG MET 1 0.131 17.907 1.671 9 1HE MET 1 2HE MET 1 -2.046 20.188 1.980 10 2HE MET 1 3HE MET 1 -1.329 19.298 3.345 11 3HE MET 1 1HE MET 1 -1.389 21.077 3.375 12 H ALA 2 H ALA 2 3.534 20.334 -0.039 13 HA ALA 2 HA ALA 2 3.008 23.077 -0.846 14 1HB ALA 2 2HB ALA 2 2.706 22.274 2.082 15 2HB ALA 2 3HB ALA 2 2.770 23.945 1.473 16 3HB ALA 2 1HB ALA 2 1.413 22.888 1.024 17 H THR 3 H THR 3 5.131 21.806 -1.629 18 HA THR 3 HA THR 3 7.308 22.589 0.277 19 HB THR 3 HB THR 3 8.654 20.762 -0.814 20 HG1 THR 3 HG1 THR 3 6.116 20.279 -2.001 21 1HG2 THR 3 3HG2 THR 3 7.508 20.433 1.382 22 2HG2 THR 3 2HG2 THR 3 6.056 19.853 0.530 23 3HG2 THR 3 1HG2 THR 3 7.571 18.926 0.439 24 H ILE 4 H ILE 4 9.451 22.571 -1.099 25 HA ILE 4 HA ILE 4 9.410 24.751 -2.872 26 HB ILE 4 HB ILE 4 11.715 23.942 -3.431 27 1HG1 ILE 4 2HG1 ILE 4 11.050 21.612 -1.587 28 2HG1 ILE 4 1HG1 ILE 4 11.212 21.496 -3.352 29 1HG2 ILE 4 2HG2 ILE 4 11.050 25.245 -1.303 30 2HG2 ILE 4 1HG2 ILE 4 11.232 23.693 -0.451 31 3HG2 ILE 4 3HG2 ILE 4 12.624 24.420 -1.286 32 1HD1 ILE 4 1HD1 ILE 4 13.551 22.434 -3.122 33 2HD1 ILE 4 2HD1 ILE 4 13.370 22.286 -1.358 34 3HD1 ILE 4 3HD1 ILE 4 13.323 20.832 -2.382 35 H LYS 5 H LYS 5 8.759 21.348 -3.338 36 HA LYS 5 HA LYS 5 9.249 21.139 -6.139 37 1HB LYS 5 1HB LYS 5 7.237 19.647 -4.397 38 2HB LYS 5 2HB LYS 5 7.923 19.105 -5.931 39 1HG LYS 5 1HG LYS 5 10.233 19.307 -4.796 40 2HG LYS 5 2HG LYS 5 9.345 19.508 -3.267 41 1HD LYS 5 2HD LYS 5 9.754 17.196 -3.322 42 2HD LYS 5 1HD LYS 5 8.101 17.311 -3.969 43 1HE LYS 5 2HE LYS 5 8.958 17.168 -6.267 44 2HE LYS 5 1HE LYS 5 10.632 17.196 -5.673 45 1HZ LYS 5 3HZ LYS 5 8.651 15.102 -5.102 46 2HZ LYS 5 2HZ LYS 5 9.900 14.984 -6.176 47 3HZ LYS 5 1HZ LYS 5 10.208 15.129 -4.562 48 H ASP 6 H ASP 6 6.156 21.319 -4.359 49 HA ASP 6 HA ASP 6 4.420 21.798 -6.472 50 1HB ASP 6 1HB ASP 6 4.270 23.070 -3.707 51 2HB ASP 6 2HB ASP 6 2.914 22.721 -4.799 52 H VAL 7 H VAL 7 6.186 24.246 -4.486 53 HA VAL 7 HA VAL 7 5.168 26.546 -5.781 54 HB VAL 7 HB VAL 7 7.806 25.992 -4.361 55 1HG1 VAL 7 3HG1 VAL 7 6.593 28.637 -5.288 56 2HG1 VAL 7 1HG1 VAL 7 7.973 28.483 -4.176 57 3HG1 VAL 7 2HG1 VAL 7 8.122 27.919 -5.850 58 1HG2 VAL 7 3HG2 VAL 7 5.720 25.796 -3.009 59 2HG2 VAL 7 1HG2 VAL 7 6.709 27.186 -2.505 60 3HG2 VAL 7 2HG2 VAL 7 5.258 27.440 -3.505 61 H ALA 8 H ALA 8 8.223 24.716 -6.406 62 HA ALA 8 HA ALA 8 9.187 26.311 -8.508 63 1HB ALA 8 2HB ALA 8 9.441 23.334 -7.942 64 2HB ALA 8 3HB ALA 8 10.360 24.182 -9.201 65 3HB ALA 8 1HB ALA 8 10.576 24.627 -7.496 66 H LYS 9 H LYS 9 7.212 23.299 -8.722 67 HA LYS 9 HA LYS 9 6.976 23.304 -11.538 68 1HB LYS 9 1HB LYS 9 5.225 22.174 -9.327 69 2HB LYS 9 2HB LYS 9 4.949 21.856 -11.058 70 1HG LYS 9 1HG LYS 9 7.106 20.803 -11.304 71 2HG LYS 9 2HG LYS 9 7.639 21.367 -9.704 72 1HD LYS 9 1HD LYS 9 7.030 19.000 -9.564 73 2HD LYS 9 2HD LYS 9 5.852 19.965 -8.643 74 1HE LYS 9 2HE LYS 9 4.252 19.859 -10.492 75 2HE LYS 9 1HE LYS 9 5.444 19.039 -11.523 76 1HZ LYS 9 1HZ LYS 9 5.415 17.209 -9.988 77 2HZ LYS 9 2HZ LYS 9 4.307 17.973 -9.034 78 3HZ LYS 9 3HZ LYS 9 3.898 17.505 -10.561 79 H ARG 10 H ARG 10 4.968 24.902 -9.005 80 HA ARG 10 HA ARG 10 2.933 25.807 -10.793 81 1HB ARG 10 1HB ARG 10 2.641 25.809 -8.356 82 2HB ARG 10 2HB ARG 10 3.965 26.979 -8.174 83 1HG ARG 10 2HG ARG 10 1.729 28.070 -8.053 84 2HG ARG 10 1HG ARG 10 2.687 28.674 -9.422 85 1HD ARG 10 1HD ARG 10 1.435 27.366 -10.997 86 2HD ARG 10 2HD ARG 10 0.673 26.407 -9.713 87 HE ARG 10 HE ARG 10 -0.056 29.117 -10.613 88 1HH1 ARG 10 2HH1 ARG 10 -0.365 26.652 -8.076 89 2HH1 ARG 10 1HH1 ARG 10 -1.904 27.245 -7.504 90 1HH2 ARG 10 1HH2 ARG 10 -2.044 29.940 -9.787 91 2HH2 ARG 10 2HH2 ARG 10 -2.827 29.157 -8.433 92 H ALA 11 H ALA 11 6.139 27.075 -9.845 93 HA ALA 11 HA ALA 11 5.816 29.512 -11.444 94 1HB ALA 11 3HB ALA 11 7.132 29.469 -9.333 95 2HB ALA 11 2HB ALA 11 8.265 28.316 -10.078 96 3HB ALA 11 1HB ALA 11 8.120 29.966 -10.728 97 H ASN 12 H ASN 12 6.010 26.406 -12.383 98 HA ASN 12 HA ASN 12 6.423 25.455 -14.400 99 1HB ASN 12 1HB ASN 12 6.320 26.809 -16.166 100 2HB ASN 12 2HB ASN 12 6.428 28.184 -15.057 101 1HD2 ASN 12 1HD2 ASN 12 9.741 26.980 -17.256 102 2HD2 ASN 12 2HD2 ASN 12 8.440 25.855 -16.931 103 H VAL 13 H VAL 13 9.141 27.244 -12.898 104 HA VAL 13 HA VAL 13 11.124 25.598 -14.250 105 HB VAL 13 HB VAL 13 12.071 26.976 -11.828 106 1HG1 VAL 13 2HG1 VAL 13 12.631 27.210 -14.821 107 2HG1 VAL 13 1HG1 VAL 13 13.594 27.990 -13.548 108 3HG1 VAL 13 3HG1 VAL 13 13.532 26.216 -13.652 109 1HG2 VAL 13 2HG2 VAL 13 10.563 28.575 -13.942 110 2HG2 VAL 13 1HG2 VAL 13 10.263 28.550 -12.185 111 3HG2 VAL 13 3HG2 VAL 13 11.750 29.279 -12.824 112 H SER 14 H SER 14 12.943 24.882 -12.328 113 HA SER 14 HA SER 14 11.520 22.671 -10.955 114 1HB SER 14 1HB SER 14 13.310 22.199 -12.689 115 2HB SER 14 2HB SER 14 14.485 22.940 -11.577 116 HG SER 14 HG SER 14 12.859 20.652 -11.149 117 H THR 15 H THR 15 13.039 21.879 -9.002 118 HA THR 15 HA THR 15 12.567 23.690 -6.898 119 HB THR 15 HB THR 15 14.098 22.084 -5.620 120 HG1 THR 15 HG1 THR 15 14.688 20.239 -6.818 121 1HG2 THR 15 3HG2 THR 15 11.637 21.793 -5.809 122 2HG2 THR 15 1HG2 THR 15 11.863 20.902 -7.331 123 3HG2 THR 15 2HG2 THR 15 12.482 20.227 -5.805 124 H THR 16 H THR 16 15.420 23.322 -8.986 125 HA THR 16 HA THR 16 17.380 24.482 -7.356 126 HB THR 16 HB THR 16 17.787 23.422 -9.563 127 HG1 THR 16 HG1 THR 16 19.348 24.955 -10.195 128 1HG2 THR 16 3HG2 THR 16 15.813 24.604 -10.699 129 2HG2 THR 16 1HG2 THR 16 16.845 26.049 -10.785 130 3HG2 THR 16 2HG2 THR 16 17.327 24.559 -11.628 131 H THR 17 H THR 17 14.814 26.075 -9.296 132 HA THR 17 HA THR 17 15.850 28.724 -8.959 133 HB THR 17 HB THR 17 13.011 27.737 -9.497 134 HG1 THR 17 HG1 THR 17 13.714 28.287 -11.666 135 1HG2 THR 17 1HG2 THR 17 14.355 30.453 -9.872 136 2HG2 THR 17 3HG2 THR 17 12.764 30.015 -10.539 137 3HG2 THR 17 2HG2 THR 17 13.002 30.078 -8.779 138 H VAL 18 H VAL 18 13.651 26.657 -7.029 139 HA VAL 18 HA VAL 18 12.893 28.810 -5.247 140 HB VAL 18 HB VAL 18 12.684 25.784 -4.956 141 1HG1 VAL 18 3HG1 VAL 18 11.508 28.116 -3.383 142 2HG1 VAL 18 2HG1 VAL 18 10.867 26.461 -3.299 143 3HG1 VAL 18 1HG1 VAL 18 12.527 26.794 -2.764 144 1HG2 VAL 18 1HG2 VAL 18 10.701 27.920 -5.868 145 2HG2 VAL 18 3HG2 VAL 18 11.440 26.670 -6.896 146 3HG2 VAL 18 2HG2 VAL 18 10.311 26.206 -5.605 147 H SER 19 H SER 19 15.354 26.166 -5.180 148 HA SER 19 HA SER 19 16.223 26.632 -2.517 149 1HB SER 19 2HB SER 19 18.240 25.435 -3.160 150 2HB SER 19 1HB SER 19 16.832 24.649 -3.913 151 HG SER 19 HG SER 19 18.583 24.975 -5.372 152 H HIS 20 H HIS 20 17.154 28.114 -5.659 153 HA HIS 20 HA HIS 20 19.265 29.757 -4.756 154 1HB HIS 20 1HB HIS 20 17.138 30.232 -6.883 155 2HB HIS 20 2HB HIS 20 18.564 31.250 -6.656 156 HD1 HIS 20 HD1 HIS 20 18.539 30.143 -9.369 157 HD2 HIS 20 HD2 HIS 20 19.946 27.891 -6.159 158 HE1 HIS 20 HE1 HIS 20 20.054 28.332 -10.311 159 H VAL 21 H VAL 21 15.737 30.126 -4.516 160 HA VAL 21 HA VAL 21 15.823 32.896 -3.708 161 HB VAL 21 HB VAL 21 13.657 30.759 -3.464 162 1HG1 VAL 21 1HG1 VAL 21 13.603 33.759 -2.995 163 2HG1 VAL 21 3HG1 VAL 21 12.140 32.784 -3.265 164 3HG1 VAL 21 2HG1 VAL 21 13.167 32.471 -1.851 165 1HG2 VAL 21 2HG2 VAL 21 14.687 31.938 -5.744 166 2HG2 VAL 21 3HG2 VAL 21 13.049 31.271 -5.587 167 3HG2 VAL 21 1HG2 VAL 21 13.326 33.006 -5.341 168 H ILE 22 H ILE 22 15.076 29.852 -1.886 169 HA ILE 22 HA ILE 22 14.871 31.089 0.639 170 HB ILE 22 HB ILE 22 15.849 28.269 0.018 171 1HG1 ILE 22 2HG1 ILE 22 13.720 28.589 -1.103 172 2HG1 ILE 22 1HG1 ILE 22 13.423 27.654 0.373 173 1HG2 ILE 22 3HG2 ILE 22 14.742 29.641 2.493 174 2HG2 ILE 22 1HG2 ILE 22 14.689 27.873 2.293 175 3HG2 ILE 22 2HG2 ILE 22 16.253 28.718 2.319 176 1HD1 ILE 22 2HD1 ILE 22 12.812 29.851 1.518 177 2HD1 ILE 22 3HD1 ILE 22 12.881 30.615 -0.087 178 3HD1 ILE 22 1HD1 ILE 22 11.699 29.330 0.234 179 H ASN 23 H ASN 23 17.748 29.563 -0.926 180 HA ASN 23 HA ASN 23 19.475 30.210 1.311 181 1HB ASN 23 2HB ASN 23 19.991 29.297 -1.544 182 2HB ASN 23 1HB ASN 23 21.283 29.574 -0.357 183 1HD2 ASN 23 1HD2 ASN 23 18.825 26.265 -0.068 184 2HD2 ASN 23 2HD2 ASN 23 18.466 27.569 -1.182 185 H LYS 24 H LYS 24 18.462 31.853 -1.665 186 HA LYS 24 HA LYS 24 18.969 33.911 -2.527 187 1HB LYS 24 2HB LYS 24 18.222 34.465 -0.121 188 2HB LYS 24 1HB LYS 24 19.948 34.673 0.247 189 1HG LYS 24 1HG LYS 24 20.156 36.426 -1.435 190 2HG LYS 24 2HG LYS 24 18.507 36.114 -2.024 191 1HD LYS 24 2HD LYS 24 18.495 38.092 -0.585 192 2HD LYS 24 1HD LYS 24 17.610 36.773 0.218 193 1HE LYS 24 1HE LYS 24 19.506 36.281 1.651 194 2HE LYS 24 2HE LYS 24 20.555 37.386 0.733 195 1HZ LYS 24 2HZ LYS 24 18.200 38.171 2.307 196 2HZ LYS 24 1HZ LYS 24 19.774 38.366 2.762 197 3HZ LYS 24 3HZ LYS 24 19.183 39.193 1.464 198 H THR 25 H THR 25 20.782 32.134 -3.245 199 HA THR 25 HA THR 25 23.463 33.279 -2.588 200 HB THR 25 HB THR 25 23.098 30.885 -2.017 201 HG1 THR 25 HG1 THR 25 24.895 31.430 -4.148 202 1HG2 THR 25 3HG2 THR 25 21.504 30.430 -3.957 203 2HG2 THR 25 1HG2 THR 25 22.929 30.400 -5.021 204 3HG2 THR 25 2HG2 THR 25 22.771 29.211 -3.713 205 H ARG 26 H ARG 26 21.382 32.164 -5.317 206 HA ARG 26 HA ARG 26 23.348 33.144 -7.260 207 1HB ARG 26 2HB ARG 26 22.131 31.079 -7.734 208 2HB ARG 26 1HB ARG 26 20.578 31.913 -7.548 209 1HG ARG 26 1HG ARG 26 21.117 31.666 -9.932 210 2HG ARG 26 2HG ARG 26 21.152 33.386 -9.487 211 1HD ARG 26 1HD ARG 26 23.570 33.387 -9.391 212 2HD ARG 26 2HD ARG 26 23.631 31.616 -9.547 213 HE ARG 26 HE ARG 26 22.260 32.691 -11.798 214 1HH1 ARG 26 1HH2 ARG 26 25.490 32.560 -10.353 215 2HH1 ARG 26 2HH2 ARG 26 26.330 32.706 -11.881 216 1HH2 ARG 26 1HH1 ARG 26 23.372 32.900 -13.812 217 2HH2 ARG 26 2HH1 ARG 26 25.121 32.891 -13.855 218 H PHE 27 H PHE 27 23.501 35.298 -7.522 219 HA PHE 27 HA PHE 27 21.446 37.154 -6.846 220 1HB PHE 27 1HB PHE 27 23.875 37.657 -6.921 221 2HB PHE 27 2HB PHE 27 23.850 37.480 -8.684 222 HD1 PHE 27 HD2 PHE 27 22.796 39.585 -5.823 223 HD2 PHE 27 HD1 PHE 27 22.870 39.199 -10.115 224 HE1 PHE 27 HE2 PHE 27 22.159 41.976 -6.053 225 HE2 PHE 27 HE1 PHE 27 22.235 41.590 -10.340 226 HZ PHE 27 HZ PHE 27 21.879 42.979 -8.310 227 H VAL 28 H VAL 28 20.013 38.325 -8.109 228 HA VAL 28 HA VAL 28 19.778 37.739 -10.992 229 HB VAL 28 HB VAL 28 17.269 37.288 -10.587 230 1HG1 VAL 28 2HG1 VAL 28 18.971 35.546 -11.235 231 2HG1 VAL 28 3HG1 VAL 28 19.203 35.194 -9.509 232 3HG1 VAL 28 1HG1 VAL 28 17.623 34.909 -10.269 233 1HG2 VAL 28 3HG2 VAL 28 17.524 38.065 -8.119 234 2HG2 VAL 28 1HG2 VAL 28 16.543 36.625 -8.441 235 3HG2 VAL 28 2HG2 VAL 28 18.197 36.444 -7.821 236 H ALA 29 H ALA 29 17.390 38.999 -11.516 237 HA ALA 29 HA ALA 29 18.074 41.783 -10.896 238 1HB ALA 29 1HB ALA 29 17.490 41.042 -13.194 239 2HB ALA 29 3HB ALA 29 15.865 40.594 -12.626 240 3HB ALA 29 2HB ALA 29 16.380 42.297 -12.594 241 H GLU 30 H GLU 30 16.994 40.004 -8.710 242 HA GLU 30 HA GLU 30 15.705 40.347 -6.855 243 1HB GLU 30 1HB GLU 30 16.011 42.884 -7.788 244 2HB GLU 30 2HB GLU 30 14.251 42.737 -7.904 245 1HG GLU 30 1HG GLU 30 15.924 42.180 -5.416 246 2HG GLU 30 2HG GLU 30 14.914 43.615 -5.696 247 H GLU 31 H GLU 31 13.673 41.566 -9.555 248 HA GLU 31 HA GLU 31 11.200 40.775 -8.716 249 1HB GLU 31 1HB GLU 31 12.272 41.761 -11.060 250 2HB GLU 31 2HB GLU 31 11.647 40.178 -11.579 251 1HG GLU 31 1HG GLU 31 10.098 42.361 -10.119 252 2HG GLU 31 2HG GLU 31 9.901 41.882 -11.816 253 H THR 32 H THR 32 13.512 38.671 -10.498 254 HA THR 32 HA THR 32 11.929 36.415 -10.857 255 HB THR 32 HB THR 32 14.847 36.319 -10.013 256 HG1 THR 32 HG1 THR 32 15.186 36.696 -12.303 257 1HG2 THR 32 2HG2 THR 32 13.169 34.716 -11.997 258 2HG2 THR 32 1HG2 THR 32 14.903 34.475 -11.676 259 3HG2 THR 32 3HG2 THR 32 13.709 34.153 -10.398 260 H ARG 33 H ARG 33 13.680 37.439 -7.898 261 HA ARG 33 HA ARG 33 12.949 34.997 -6.454 262 1HB ARG 33 1HB ARG 33 14.683 37.377 -6.059 263 2HB ARG 33 2HB ARG 33 13.893 36.792 -4.581 264 1HG ARG 33 2HG ARG 33 16.199 35.781 -5.183 265 2HG ARG 33 1HG ARG 33 14.901 34.655 -4.739 266 1HD ARG 33 1HD ARG 33 14.689 33.828 -6.887 267 2HD ARG 33 2HD ARG 33 15.168 35.351 -7.640 268 HE ARG 33 HE ARG 33 17.452 34.420 -6.344 269 1HH1 ARG 33 2HH1 ARG 33 15.185 32.950 -8.624 270 2HH1 ARG 33 1HH1 ARG 33 16.427 32.180 -9.577 271 1HH2 ARG 33 1HH2 ARG 33 19.107 33.577 -7.736 272 2HH2 ARG 33 2HH2 ARG 33 18.661 32.472 -9.021 273 H ASN 34 H ASN 34 11.998 38.456 -6.499 274 HA ASN 34 HA ASN 34 10.229 38.451 -4.315 275 1HB ASN 34 1HB ASN 34 10.841 40.500 -5.407 276 2HB ASN 34 2HB ASN 34 10.205 39.935 -6.963 277 1HD2 ASN 34 1HD2 ASN 34 7.064 41.349 -6.407 278 2HD2 ASN 34 2HD2 ASN 34 8.318 40.841 -7.527 279 H ALA 35 H ALA 35 9.665 37.509 -7.739 280 HA ALA 35 HA ALA 35 6.887 37.068 -7.596 281 1HB ALA 35 1HB ALA 35 9.016 35.619 -9.227 282 2HB ALA 35 2HB ALA 35 7.266 35.599 -9.557 283 3HB ALA 35 3HB ALA 35 8.180 37.120 -9.690 284 H VAL 36 H VAL 36 9.618 34.765 -7.001 285 HA VAL 36 HA VAL 36 7.951 32.537 -6.392 286 HB VAL 36 HB VAL 36 10.805 33.215 -5.558 287 1HG1 VAL 36 3HG1 VAL 36 9.140 30.679 -5.276 288 2HG1 VAL 36 2HG1 VAL 36 10.917 30.673 -5.232 289 3HG1 VAL 36 1HG1 VAL 36 10.004 31.566 -3.997 290 1HG2 VAL 36 1HG2 VAL 36 10.403 32.997 -8.008 291 2HG2 VAL 36 3HG2 VAL 36 11.391 31.657 -7.384 292 3HG2 VAL 36 2HG2 VAL 36 9.665 31.402 -7.735 293 H TRP 37 H TRP 37 9.568 34.974 -4.245 294 HA TRP 37 HA TRP 37 8.698 33.937 -1.786 295 1HB TRP 37 2HB TRP 37 9.302 36.729 -2.769 296 2HB TRP 37 1HB TRP 37 8.742 36.453 -1.113 297 HD1 TRP 37 HD1 TRP 37 11.789 37.060 -2.754 298 HE1 TRP 37 HE1 TRP 37 13.856 36.064 -1.583 299 HE3 TRP 37 HE3 TRP 37 9.434 33.708 0.328 300 HZ2 TRP 37 HZ2 TRP 37 14.402 34.081 0.409 301 HZ3 TRP 37 HZ3 TRP 37 10.776 32.282 1.849 302 HH2 TRP 37 HH2 TRP 37 13.251 32.458 1.884 303 H ALA 38 H ALA 38 6.983 36.076 -4.107 304 HA ALA 38 HA ALA 38 4.695 36.499 -2.430 305 1HB ALA 38 3HB ALA 38 5.258 37.920 -4.380 306 2HB ALA 38 2HB ALA 38 4.948 36.547 -5.467 307 3HB ALA 38 1HB ALA 38 3.617 37.245 -4.516 308 H ALA 39 H ALA 39 5.434 34.140 -5.062 309 HA ALA 39 HA ALA 39 2.967 32.815 -5.154 310 1HB ALA 39 3HB ALA 39 4.878 32.495 -6.728 311 2HB ALA 39 1HB ALA 39 5.732 31.578 -5.463 312 3HB ALA 39 2HB ALA 39 4.206 30.958 -6.133 313 H ILE 40 H ILE 40 5.719 32.331 -2.892 314 HA ILE 40 HA ILE 40 4.877 29.958 -1.649 315 HB ILE 40 HB ILE 40 6.625 32.276 -0.973 316 1HG1 ILE 40 2HG1 ILE 40 8.008 30.242 -0.099 317 2HG1 ILE 40 1HG1 ILE 40 6.767 29.249 -0.889 318 1HG2 ILE 40 3HG2 ILE 40 5.434 30.518 1.214 319 2HG2 ILE 40 2HG2 ILE 40 6.901 31.501 1.408 320 3HG2 ILE 40 1HG2 ILE 40 5.343 32.291 1.092 321 1HD1 ILE 40 1HD1 ILE 40 8.427 31.419 -2.230 322 2HD1 ILE 40 2HD1 ILE 40 8.694 29.669 -2.384 323 3HD1 ILE 40 3HD1 ILE 40 7.206 30.400 -3.029 324 H LYS 41 H LYS 41 3.799 33.334 -1.100 325 HA LYS 41 HA LYS 41 2.117 32.519 1.163 326 1HB LYS 41 2HB LYS 41 3.286 34.641 1.305 327 2HB LYS 41 1HB LYS 41 2.640 35.163 -0.265 328 1HG LYS 41 2HG LYS 41 1.411 36.243 1.575 329 2HG LYS 41 1HG LYS 41 0.336 35.152 0.678 330 1HD LYS 41 2HD LYS 41 0.559 33.433 2.400 331 2HD LYS 41 1HD LYS 41 1.796 34.392 3.249 332 1HE LYS 41 1HE LYS 41 0.152 36.165 3.691 333 2HE LYS 41 2HE LYS 41 -1.082 35.283 2.762 334 1HZ LYS 41 3HZ LYS 41 -0.925 33.513 4.360 335 2HZ LYS 41 2HZ LYS 41 0.213 34.338 5.226 336 3HZ LYS 41 1HZ LYS 41 -1.321 34.930 5.102 337 H GLU 42 H GLU 42 1.741 33.563 -2.248 338 HA GLU 42 HA GLU 42 -1.076 33.879 -2.200 339 1HB GLU 42 2HB GLU 42 0.886 33.200 -4.420 340 2HB GLU 42 1HB GLU 42 -0.842 33.498 -4.712 341 1HG GLU 42 2HG GLU 42 0.984 35.467 -3.266 342 2HG GLU 42 1HG GLU 42 0.660 35.529 -5.010 343 H LEU 43 H LEU 43 0.949 31.072 -3.216 344 HA LEU 43 HA LEU 43 -1.436 29.389 -3.418 345 1HB LEU 43 2HB LEU 43 0.390 29.154 -5.045 346 2HB LEU 43 1HB LEU 43 1.541 28.800 -3.740 347 HG LEU 43 HG LEU 43 0.243 26.760 -3.154 348 1HD1 LEU 43 2HD1 LEU 43 -1.505 27.723 -5.450 349 2HD1 LEU 43 3HD1 LEU 43 -1.495 26.027 -4.912 350 3HD1 LEU 43 1HD1 LEU 43 -1.998 27.311 -3.792 351 1HD2 LEU 43 2HD2 LEU 43 2.096 26.635 -4.797 352 2HD2 LEU 43 3HD2 LEU 43 0.819 25.450 -5.160 353 3HD2 LEU 43 1HD2 LEU 43 0.941 26.947 -6.113 354 H HIS 44 H HIS 44 1.663 28.543 -1.850 355 HA HIS 44 HA HIS 44 1.203 28.642 0.809 356 1HB HIS 44 2HB HIS 44 0.375 26.284 1.357 357 2HB HIS 44 1HB HIS 44 -0.847 27.453 0.851 358 HD1 HIS 44 HD1 HIS 44 -2.451 26.623 -0.886 359 HD2 HIS 44 HD2 HIS 44 1.185 24.556 -1.005 360 HE1 HIS 44 HE1 HIS 44 -2.665 24.781 -2.628 361 H TYR 45 H TYR 45 2.848 27.619 1.936 362 HA TYR 45 HA TYR 45 4.405 25.462 0.773 363 1HB TYR 45 2HB TYR 45 5.384 27.175 -0.557 364 2HB TYR 45 1HB TYR 45 5.417 28.314 0.795 365 HD1 TYR 45 HD1 TYR 45 6.780 24.868 -0.025 366 HD2 TYR 45 HD2 TYR 45 7.481 28.742 1.741 367 HE1 TYR 45 HE1 TYR 45 9.118 24.218 0.503 368 HE2 TYR 45 HE2 TYR 45 9.820 28.089 2.238 369 HH TYR 45 HH TYR 45 11.106 24.848 1.450 370 H SER 46 H SER 46 5.789 24.524 2.335 371 HA SER 46 HA SER 46 5.465 25.635 5.096 372 1HB SER 46 1HB SER 46 4.179 23.577 4.742 373 2HB SER 46 2HB SER 46 5.634 22.750 4.140 374 HG SER 46 HG SER 46 6.565 22.990 6.161 375 HA PRO 47 HA PRO 47 9.978 25.690 4.178 376 1HB PRO 47 1HB PRO 47 10.315 27.704 6.204 377 2HB PRO 47 2HB PRO 47 10.418 27.906 4.434 378 1HG PRO 47 1HG PRO 47 8.314 28.797 6.227 379 2HG PRO 47 2HG PRO 47 8.446 29.049 4.464 380 1HD PRO 47 2HD PRO 47 6.693 27.237 5.894 381 2HD PRO 47 1HD PRO 47 6.804 27.514 4.134 382 H SER 48 H SER 48 8.544 26.255 7.445 383 HA SER 48 HA SER 48 9.634 23.767 8.465 384 1HB SER 48 2HB SER 48 11.668 25.153 8.557 385 2HB SER 48 1HB SER 48 10.776 26.432 9.419 386 HG SER 48 HG SER 48 11.973 25.006 10.807 387 H ALA 49 H ALA 49 8.735 23.238 10.508 388 HA ALA 49 HA ALA 49 6.187 24.488 11.039 389 1HB ALA 49 2HB ALA 49 7.794 22.420 12.599 390 2HB ALA 49 1HB ALA 49 6.086 22.836 12.882 391 3HB ALA 49 3HB ALA 49 6.574 22.076 11.349 392 H VAL 50 H VAL 50 9.400 24.434 12.626 393 HA VAL 50 HA VAL 50 10.391 25.827 14.129 394 HB VAL 50 HB VAL 50 8.044 27.723 13.670 395 1HG1 VAL 50 1HG1 VAL 50 10.856 28.082 14.783 396 2HG1 VAL 50 3HG1 VAL 50 9.795 29.429 14.312 397 3HG1 VAL 50 2HG1 VAL 50 9.317 28.346 15.638 398 1HG2 VAL 50 1HG2 VAL 50 10.720 27.423 12.236 399 2HG2 VAL 50 3HG2 VAL 50 9.104 27.188 11.530 400 3HG2 VAL 50 2HG2 VAL 50 9.621 28.810 12.041 401 H ALA 51 H ALA 51 10.398 26.262 16.375 402 HA ALA 51 HA ALA 51 8.421 24.736 17.872 403 1HB ALA 51 2HB ALA 51 10.795 26.437 18.754 404 2HB ALA 51 3HB ALA 51 9.856 25.348 19.802 405 3HB ALA 51 1HB ALA 51 10.812 24.682 18.458 406 H ARG 52 H ARG 52 6.612 26.180 17.047 407 HA ARG 52 HA ARG 52 6.441 28.881 18.135 408 1HB ARG 52 1HB ARG 52 4.388 27.066 16.793 409 2HB ARG 52 2HB ARG 52 4.143 28.789 17.169 410 1HG ARG 52 2HG ARG 52 6.008 29.418 15.709 411 2HG ARG 52 1HG ARG 52 6.387 27.707 15.410 412 1HD ARG 52 1HD ARG 52 3.927 27.527 14.572 413 2HD ARG 52 2HD ARG 52 3.984 29.299 14.470 414 HE ARG 52 HE ARG 52 5.381 27.348 12.771 415 1HH1 ARG 52 1HH2 ARG 52 5.260 30.715 13.901 416 2HH1 ARG 52 2HH2 ARG 52 6.085 31.351 12.500 417 1HH2 ARG 52 2HH1 ARG 52 6.514 28.193 10.961 418 2HH2 ARG 52 1HH1 ARG 52 6.808 29.912 10.826 419 H SER 53 H SER 53 7.008 27.793 20.357 420 HA SER 53 HA SER 53 4.701 26.612 21.734 421 1HB SER 53 1HB SER 53 6.281 26.566 23.661 422 2HB SER 53 2HB SER 53 6.977 25.812 22.209 423 HG SER 53 HG SER 53 8.149 27.677 21.834 424 H LEU 54 H LEU 54 4.576 27.689 24.168 425 HA LEU 54 HA LEU 54 3.645 29.397 25.362 426 1HB LEU 54 2HB LEU 54 6.023 30.246 24.977 427 2HB LEU 54 1HB LEU 54 5.371 31.237 23.655 428 HG LEU 54 HG LEU 54 3.646 32.070 25.462 429 1HD1 LEU 54 1HD1 LEU 54 5.929 31.021 27.198 430 2HD1 LEU 54 3HD1 LEU 54 4.606 32.070 27.759 431 3HD1 LEU 54 2HD1 LEU 54 4.254 30.419 27.199 432 1HD2 LEU 54 2HD2 LEU 54 6.596 32.838 25.560 433 2HD2 LEU 54 1HD2 LEU 54 5.383 33.482 24.427 434 3HD2 LEU 54 3HD2 LEU 54 5.251 33.833 26.167 435 H LYS 55 H LYS 55 1.647 28.760 24.118 436 HA LYS 55 HA LYS 55 0.786 30.439 21.922 437 1HB LYS 55 2HB LYS 55 -0.482 28.338 23.699 438 2HB LYS 55 1HB LYS 55 -1.503 29.360 22.664 439 1HG LYS 55 2HG LYS 55 -0.987 27.367 21.408 440 2HG LYS 55 1HG LYS 55 -0.049 28.698 20.695 441 1HD LYS 55 1HD LYS 55 1.985 27.945 21.712 442 2HD LYS 55 2HD LYS 55 1.115 26.872 22.836 443 1HE LYS 55 2HE LYS 55 2.106 25.518 21.071 444 2HE LYS 55 1HE LYS 55 0.340 25.515 20.873 445 1HZ LYS 55 1HZ LYS 55 0.623 27.248 19.216 446 2HZ LYS 55 2HZ LYS 55 2.267 27.153 19.369 447 3HZ LYS 55 3HZ LYS 55 1.410 25.862 18.795 448 H VAL 56 H VAL 56 -0.143 32.409 22.009 449 HA VAL 56 HA VAL 56 -1.439 33.292 24.535 450 HB VAL 56 HB VAL 56 0.643 34.860 22.935 451 1HG1 VAL 56 2HG1 VAL 56 -1.078 35.615 25.342 452 2HG1 VAL 56 3HG1 VAL 56 0.295 36.576 24.741 453 3HG1 VAL 56 1HG1 VAL 56 -1.141 36.343 23.719 454 1HG2 VAL 56 2HG2 VAL 56 0.643 33.700 25.759 455 2HG2 VAL 56 1HG2 VAL 56 1.692 33.214 24.408 456 3HG2 VAL 56 3HG2 VAL 56 1.870 34.826 25.135 No H/Q in entry = 456 Start of MODEL 9 Raw file had 466 H/Q atoms Start of MODEL 9 1 1H MET 1 2H MET 1 -0.914 24.116 1.506 2 2H MET 1 3H MET 1 -1.895 23.480 2.671 3 3H MET 1 1H MET 1 -0.327 22.975 2.550 4 HA MET 1 HA MET 1 -1.712 21.299 1.675 5 1HB MET 1 2HB MET 1 -2.764 23.558 -0.077 6 2HB MET 1 1HB MET 1 -3.082 21.834 -0.368 7 1HG MET 1 2HG MET 1 -3.924 21.758 2.070 8 2HG MET 1 1HG MET 1 -3.929 23.528 2.004 9 1HE MET 1 3HE MET 1 -5.513 24.976 0.554 10 2HE MET 1 2HE MET 1 -4.834 24.214 -0.903 11 3HE MET 1 1HE MET 1 -6.597 24.333 -0.700 12 H ALA 2 H ALA 2 -0.643 23.844 -0.666 13 HA ALA 2 HA ALA 2 0.644 22.011 -2.417 14 1HB ALA 2 1HB ALA 2 -0.077 24.347 -2.976 15 2HB ALA 2 3HB ALA 2 1.257 24.960 -1.965 16 3HB ALA 2 2HB ALA 2 1.611 24.007 -3.425 17 H THR 3 H THR 3 2.909 21.659 -2.784 18 HA THR 3 HA THR 3 4.543 21.889 -0.291 19 HB THR 3 HB THR 3 5.645 19.874 -0.949 20 HG1 THR 3 HG1 THR 3 4.243 20.189 -3.408 21 1HG2 THR 3 2HG2 THR 3 3.222 19.713 -0.089 22 2HG2 THR 3 1HG2 THR 3 2.756 19.393 -1.776 23 3HG2 THR 3 3HG2 THR 3 3.860 18.283 -0.932 24 H ILE 4 H ILE 4 7.018 21.785 -0.940 25 HA ILE 4 HA ILE 4 7.658 24.192 -2.254 26 HB ILE 4 HB ILE 4 9.109 22.963 -0.622 27 1HG1 ILE 4 2HG1 ILE 4 10.480 23.455 -3.305 28 2HG1 ILE 4 1HG1 ILE 4 9.968 24.746 -2.193 29 1HG2 ILE 4 2HG2 ILE 4 8.717 20.684 -1.703 30 2HG2 ILE 4 3HG2 ILE 4 9.849 21.182 -2.984 31 3HG2 ILE 4 1HG2 ILE 4 10.407 21.047 -1.300 32 1HD1 ILE 4 2HD1 ILE 4 11.377 23.634 -0.398 33 2HD1 ILE 4 1HD1 ILE 4 12.013 22.551 -1.659 34 3HD1 ILE 4 3HD1 ILE 4 12.304 24.302 -1.762 35 H LYS 5 H LYS 5 7.212 20.905 -3.486 36 HA LYS 5 HA LYS 5 8.480 21.162 -5.998 37 1HB LYS 5 1HB LYS 5 5.997 19.578 -5.215 38 2HB LYS 5 2HB LYS 5 6.998 19.294 -6.648 39 1HG LYS 5 2HG LYS 5 8.977 18.978 -5.061 40 2HG LYS 5 1HG LYS 5 7.808 18.992 -3.719 41 1HD LYS 5 2HD LYS 5 7.259 17.146 -6.040 42 2HD LYS 5 1HD LYS 5 8.578 16.710 -4.931 43 1HE LYS 5 1HE LYS 5 6.521 15.668 -4.151 44 2HE LYS 5 2HE LYS 5 6.997 16.935 -3.001 45 1HZ LYS 5 3HZ LYS 5 5.044 17.362 -5.148 46 2HZ LYS 5 2HZ LYS 5 4.624 16.883 -3.627 47 3HZ LYS 5 1HZ LYS 5 5.358 18.342 -3.858 48 H ASP 6 H ASP 6 4.963 21.293 -5.322 49 HA ASP 6 HA ASP 6 4.148 22.283 -7.813 50 1HB ASP 6 1HB ASP 6 2.765 23.036 -5.223 51 2HB ASP 6 2HB ASP 6 2.046 22.639 -6.797 52 H VAL 7 H VAL 7 4.818 24.098 -4.776 53 HA VAL 7 HA VAL 7 4.208 26.671 -5.726 54 HB VAL 7 HB VAL 7 6.178 25.671 -3.629 55 1HG1 VAL 7 1HG1 VAL 7 5.257 28.507 -4.261 56 2HG1 VAL 7 3HG1 VAL 7 6.055 28.030 -2.747 57 3HG1 VAL 7 2HG1 VAL 7 6.926 27.894 -4.289 58 1HG2 VAL 7 1HG2 VAL 7 3.721 25.234 -3.301 59 2HG2 VAL 7 2HG2 VAL 7 4.407 26.317 -2.073 60 3HG2 VAL 7 3HG2 VAL 7 3.435 26.983 -3.403 61 H ALA 8 H ALA 8 7.391 24.958 -5.716 62 HA ALA 8 HA ALA 8 8.860 27.113 -6.841 63 1HB ALA 8 3HB ALA 8 9.853 25.172 -5.657 64 2HB ALA 8 2HB ALA 8 9.381 24.117 -7.012 65 3HB ALA 8 1HB ALA 8 10.570 25.413 -7.260 66 H LYS 9 H LYS 9 7.408 24.195 -8.399 67 HA LYS 9 HA LYS 9 8.305 24.824 -11.018 68 1HB LYS 9 1HB LYS 9 7.271 22.639 -9.983 69 2HB LYS 9 2HB LYS 9 5.721 23.351 -10.494 70 1HG LYS 9 2HG LYS 9 6.713 23.650 -12.801 71 2HG LYS 9 1HG LYS 9 8.148 22.755 -12.245 72 1HD LYS 9 1HD LYS 9 6.679 20.821 -11.654 73 2HD LYS 9 2HD LYS 9 5.277 21.710 -12.295 74 1HE LYS 9 1HE LYS 9 7.774 20.978 -13.895 75 2HE LYS 9 2HE LYS 9 6.235 20.089 -13.946 76 1HZ LYS 9 1HZ LYS 9 5.188 22.107 -14.721 77 2HZ LYS 9 2HZ LYS 9 6.637 22.897 -14.718 78 3HZ LYS 9 3HZ LYS 9 6.393 21.628 -15.742 79 H ARG 10 H ARG 10 5.395 25.805 -9.191 80 HA ARG 10 HA ARG 10 4.077 27.004 -11.465 81 1HB ARG 10 1HB ARG 10 2.963 26.196 -9.344 82 2HB ARG 10 2HB ARG 10 3.712 27.561 -8.489 83 1HG ARG 10 1HG ARG 10 1.556 28.368 -9.039 84 2HG ARG 10 2HG ARG 10 2.591 29.060 -10.306 85 1HD ARG 10 1HD ARG 10 0.567 28.144 -11.321 86 2HD ARG 10 2HD ARG 10 1.959 27.157 -11.811 87 HE ARG 10 HE ARG 10 0.838 26.013 -9.464 88 1HH1 ARG 10 2HH1 ARG 10 0.007 26.590 -12.859 89 2HH1 ARG 10 1HH1 ARG 10 -1.013 25.177 -12.991 90 1HH2 ARG 10 2HH2 ARG 10 -0.493 24.136 -9.652 91 2HH2 ARG 10 1HH2 ARG 10 -1.309 23.784 -11.156 92 H ALA 11 H ALA 11 6.224 28.170 -8.843 93 HA ALA 11 HA ALA 11 5.980 30.949 -9.425 94 1HB ALA 11 2HB ALA 11 8.201 29.342 -8.099 95 2HB ALA 11 1HB ALA 11 8.082 31.116 -8.083 96 3HB ALA 11 3HB ALA 11 6.829 30.134 -7.292 97 H ASN 12 H ASN 12 8.648 28.627 -10.250 98 HA ASN 12 HA ASN 12 9.235 30.326 -12.630 99 1HB ASN 12 1HB ASN 12 11.246 29.329 -10.571 100 2HB ASN 12 2HB ASN 12 11.659 30.134 -12.103 101 1HD2 ASN 12 1HD2 ASN 12 10.766 33.404 -11.028 102 2HD2 ASN 12 2HD2 ASN 12 11.058 32.369 -12.407 103 H VAL 13 H VAL 13 11.737 28.167 -12.207 104 HA VAL 13 HA VAL 13 10.603 26.388 -14.251 105 HB VAL 13 HB VAL 13 13.387 26.601 -13.018 106 1HG1 VAL 13 3HG1 VAL 13 12.318 24.993 -15.384 107 2HG1 VAL 13 1HG1 VAL 13 14.045 25.216 -15.012 108 3HG1 VAL 13 2HG1 VAL 13 12.998 24.339 -13.873 109 1HG2 VAL 13 2HG2 VAL 13 12.238 27.544 -15.685 110 2HG2 VAL 13 3HG2 VAL 13 12.740 28.589 -14.334 111 3HG2 VAL 13 1HG2 VAL 13 13.952 27.632 -15.216 112 H SER 14 H SER 14 12.356 25.985 -11.102 113 HA SER 14 HA SER 14 10.496 23.977 -10.187 114 1HB SER 14 1HB SER 14 11.841 22.007 -10.382 115 2HB SER 14 2HB SER 14 11.856 22.752 -11.993 116 HG SER 14 HG SER 14 13.864 23.765 -11.331 117 H THR 15 H THR 15 12.198 22.573 -8.459 118 HA THR 15 HA THR 15 12.469 24.352 -6.299 119 HB THR 15 HB THR 15 13.964 21.733 -6.739 120 HG1 THR 15 HG1 THR 15 11.820 21.334 -7.045 121 1HG2 THR 15 2HG2 THR 15 13.099 23.299 -4.269 122 2HG2 THR 15 1HG2 THR 15 13.674 21.615 -4.222 123 3HG2 THR 15 3HG2 THR 15 14.763 22.911 -4.772 124 H THR 16 H THR 16 14.704 23.606 -8.951 125 HA THR 16 HA THR 16 17.134 24.432 -7.744 126 HB THR 16 HB THR 16 17.792 24.918 -10.159 127 HG1 THR 16 HG1 THR 16 16.226 24.284 -11.700 128 1HG2 THR 16 1HG2 THR 16 18.071 22.689 -9.110 129 2HG2 THR 16 2HG2 THR 16 16.408 22.261 -9.575 130 3HG2 THR 16 3HG2 THR 16 17.638 22.542 -10.828 131 H THR 17 H THR 17 14.818 26.317 -9.785 132 HA THR 17 HA THR 17 16.183 28.793 -9.485 133 HB THR 17 HB THR 17 13.686 29.612 -10.028 134 HG1 THR 17 HG1 THR 17 12.929 27.406 -9.573 135 1HG2 THR 17 3HG2 THR 17 15.444 27.989 -11.921 136 2HG2 THR 17 2HG2 THR 17 14.180 29.141 -12.416 137 3HG2 THR 17 1HG2 THR 17 15.623 29.722 -11.553 138 H VAL 18 H VAL 18 14.115 27.035 -7.260 139 HA VAL 18 HA VAL 18 13.420 29.432 -5.730 140 HB VAL 18 HB VAL 18 12.992 26.450 -5.340 141 1HG1 VAL 18 2HG1 VAL 18 12.374 28.756 -3.446 142 2HG1 VAL 18 3HG1 VAL 18 11.609 27.155 -3.336 143 3HG1 VAL 18 1HG1 VAL 18 13.363 27.316 -3.104 144 1HG2 VAL 18 1HG2 VAL 18 11.209 28.870 -5.824 145 2HG2 VAL 18 3HG2 VAL 18 11.512 27.522 -6.941 146 3HG2 VAL 18 2HG2 VAL 18 10.599 27.250 -5.442 147 H SER 19 H SER 19 15.517 26.513 -5.188 148 HA SER 19 HA SER 19 16.566 27.241 -2.709 149 1HB SER 19 2HB SER 19 18.499 25.825 -3.308 150 2HB SER 19 1HB SER 19 16.965 25.067 -3.799 151 HG SER 19 HG SER 19 18.562 25.007 -5.449 152 H HIS 20 H HIS 20 17.528 28.339 -5.975 153 HA HIS 20 HA HIS 20 19.886 29.716 -5.423 154 1HB HIS 20 1HB HIS 20 17.562 30.460 -7.238 155 2HB HIS 20 2HB HIS 20 19.157 31.225 -7.297 156 HD1 HIS 20 HD1 HIS 20 18.456 29.974 -9.880 157 HD2 HIS 20 HD2 HIS 20 20.088 27.710 -6.763 158 HE1 HIS 20 HE1 HIS 20 19.487 27.883 -10.903 159 H VAL 21 H VAL 21 16.510 30.705 -4.838 160 HA VAL 21 HA VAL 21 17.319 33.354 -3.864 161 HB VAL 21 HB VAL 21 14.568 32.083 -3.643 162 1HG1 VAL 21 2HG1 VAL 21 15.055 34.258 -2.482 163 2HG1 VAL 21 1HG1 VAL 21 15.492 34.960 -4.057 164 3HG1 VAL 21 3HG1 VAL 21 13.827 34.407 -3.759 165 1HG2 VAL 21 1HG2 VAL 21 15.928 33.353 -6.041 166 2HG2 VAL 21 3HG2 VAL 21 15.129 31.770 -5.941 167 3HG2 VAL 21 2HG2 VAL 21 14.160 33.254 -5.874 168 H ILE 22 H ILE 22 15.710 30.427 -2.440 169 HA ILE 22 HA ILE 22 15.453 31.458 0.161 170 HB ILE 22 HB ILE 22 16.010 28.538 -0.498 171 1HG1 ILE 22 2HG1 ILE 22 14.221 29.338 -1.997 172 2HG1 ILE 22 1HG1 ILE 22 13.559 28.273 -0.753 173 1HG2 ILE 22 1HG2 ILE 22 14.654 30.047 1.764 174 2HG2 ILE 22 3HG2 ILE 22 14.351 28.315 1.474 175 3HG2 ILE 22 2HG2 ILE 22 15.994 28.879 1.855 176 1HD1 ILE 22 2HD1 ILE 22 12.871 30.296 0.557 177 2HD1 ILE 22 1HD1 ILE 22 13.455 31.319 -0.779 178 3HD1 ILE 22 3HD1 ILE 22 12.097 30.205 -1.040 179 H ASN 23 H ASN 23 18.174 29.476 -1.201 180 HA ASN 23 HA ASN 23 19.668 29.752 1.301 181 1HB ASN 23 1HB ASN 23 19.771 27.676 0.043 182 2HB ASN 23 2HB ASN 23 20.281 28.535 -1.419 183 1HD2 ASN 23 1HD2 ASN 23 23.686 28.416 -0.655 184 2HD2 ASN 23 2HD2 ASN 23 22.414 28.723 -1.821 185 H LYS 24 H LYS 24 19.030 31.850 -1.250 186 HA LYS 24 HA LYS 24 20.062 33.699 -2.119 187 1HB LYS 24 2HB LYS 24 21.641 33.584 0.488 188 2HB LYS 24 1HB LYS 24 21.481 34.996 -0.578 189 1HG LYS 24 2HG LYS 24 19.018 34.969 -0.235 190 2HG LYS 24 1HG LYS 24 19.185 33.577 0.858 191 1HD LYS 24 2HD LYS 24 20.626 36.223 1.315 192 2HD LYS 24 1HD LYS 24 19.019 35.865 1.990 193 1HE LYS 24 2HE LYS 24 19.997 33.795 3.056 194 2HE LYS 24 1HE LYS 24 21.602 34.324 2.503 195 1HZ LYS 24 2HZ LYS 24 21.313 36.322 3.777 196 2HZ LYS 24 1HZ LYS 24 19.828 35.824 4.298 197 3HZ LYS 24 3HZ LYS 24 21.181 34.991 4.744 198 H THR 25 H THR 25 20.990 31.156 -2.930 199 HA THR 25 HA THR 25 23.808 30.862 -2.880 200 HB THR 25 HB THR 25 22.237 29.939 -5.259 201 HG1 THR 25 HG1 THR 25 21.110 28.460 -3.981 202 1HG2 THR 25 1HG2 THR 25 23.985 28.551 -3.185 203 2HG2 THR 25 3HG2 THR 25 23.347 27.810 -4.670 204 3HG2 THR 25 2HG2 THR 25 24.531 29.135 -4.775 205 H ARG 26 H ARG 26 21.599 32.755 -4.915 206 HA ARG 26 HA ARG 26 23.840 34.323 -5.926 207 1HB ARG 26 1HB ARG 26 23.376 33.922 -8.296 208 2HB ARG 26 2HB ARG 26 23.797 32.390 -7.500 209 1HG ARG 26 1HG ARG 26 21.226 32.091 -7.177 210 2HG ARG 26 2HG ARG 26 21.068 33.377 -8.395 211 1HD ARG 26 1HD ARG 26 20.992 31.296 -9.584 212 2HD ARG 26 2HD ARG 26 22.598 31.996 -9.889 213 HE ARG 26 HE ARG 26 22.859 30.348 -7.625 214 1HH1 ARG 26 2HH1 ARG 26 22.114 30.065 -11.072 215 2HH1 ARG 26 1HH1 ARG 26 22.602 28.391 -11.181 216 1HH2 ARG 26 2HH2 ARG 26 23.560 28.156 -7.785 217 2HH2 ARG 26 1HH2 ARG 26 23.439 27.303 -9.307 218 H PHE 27 H PHE 27 23.147 36.375 -6.627 219 HA PHE 27 HA PHE 27 20.498 37.116 -5.663 220 1HB PHE 27 1HB PHE 27 22.667 38.442 -5.399 221 2HB PHE 27 2HB PHE 27 22.520 38.858 -7.114 222 HD1 PHE 27 HD2 PHE 27 20.642 40.294 -7.906 223 HD2 PHE 27 HD1 PHE 27 21.219 39.421 -3.724 224 HE1 PHE 27 HE2 PHE 27 19.120 42.162 -7.304 225 HE2 PHE 27 HE1 PHE 27 19.698 41.295 -3.127 226 HZ PHE 27 HZ PHE 27 18.650 42.665 -4.916 227 H VAL 28 H VAL 28 19.007 36.113 -7.044 228 HA VAL 28 HA VAL 28 19.154 36.370 -9.922 229 HB VAL 28 HB VAL 28 16.728 35.589 -9.761 230 1HG1 VAL 28 3HG1 VAL 28 18.648 34.029 -10.023 231 2HG1 VAL 28 2HG1 VAL 28 18.827 33.960 -8.254 232 3HG1 VAL 28 1HG1 VAL 28 17.360 33.317 -9.025 233 1HG2 VAL 28 2HG2 VAL 28 16.480 36.604 -7.397 234 2HG2 VAL 28 3HG2 VAL 28 15.805 34.983 -7.655 235 3HG2 VAL 28 1HG2 VAL 28 17.357 35.173 -6.812 236 H ALA 29 H ALA 29 17.434 37.460 -11.213 237 HA ALA 29 HA ALA 29 17.245 40.234 -10.545 238 1HB ALA 29 2HB ALA 29 17.252 39.350 -12.866 239 2HB ALA 29 1HB ALA 29 15.673 38.582 -12.570 240 3HB ALA 29 3HB ALA 29 15.817 40.355 -12.551 241 H GLU 30 H GLU 30 15.273 41.461 -10.177 242 HA GLU 30 HA GLU 30 13.750 40.568 -8.007 243 1HB GLU 30 1HB GLU 30 12.996 42.630 -10.126 244 2HB GLU 30 2HB GLU 30 12.290 42.493 -8.498 245 1HG GLU 30 1HG GLU 30 13.890 44.025 -7.950 246 2HG GLU 30 2HG GLU 30 14.947 42.601 -7.861 247 H GLU 31 H GLU 31 13.118 40.297 -11.510 248 HA GLU 31 HA GLU 31 10.396 39.477 -11.264 249 1HB GLU 31 1HB GLU 31 11.723 40.438 -13.289 250 2HB GLU 31 2HB GLU 31 12.221 38.754 -13.571 251 1HG GLU 31 1HG GLU 31 10.223 39.254 -14.897 252 2HG GLU 31 2HG GLU 31 9.806 38.089 -13.627 253 H THR 32 H THR 32 13.306 37.745 -10.518 254 HA THR 32 HA THR 32 12.043 35.137 -11.120 255 HB THR 32 HB THR 32 14.640 35.192 -9.704 256 HG1 THR 32 HG1 THR 32 14.964 37.017 -10.942 257 1HG2 THR 32 3HG2 THR 32 13.629 33.183 -10.766 258 2HG2 THR 32 1HG2 THR 32 13.717 33.991 -12.350 259 3HG2 THR 32 2HG2 THR 32 15.211 33.584 -11.472 260 H ARG 33 H ARG 33 13.479 36.927 -8.337 261 HA ARG 33 HA ARG 33 12.692 34.949 -6.417 262 1HB ARG 33 1HB ARG 33 13.459 36.578 -4.768 263 2HB ARG 33 2HB ARG 33 14.592 36.481 -6.128 264 1HG ARG 33 1HG ARG 33 13.014 38.487 -7.036 265 2HG ARG 33 2HG ARG 33 12.807 38.731 -5.290 266 1HD ARG 33 2HD ARG 33 15.417 38.639 -6.858 267 2HD ARG 33 1HD ARG 33 14.709 40.052 -6.044 268 HE ARG 33 HE ARG 33 14.985 38.253 -3.997 269 1HH1 ARG 33 2HH1 ARG 33 17.253 39.211 -6.560 270 2HH1 ARG 33 1HH1 ARG 33 18.619 39.330 -5.473 271 1HH2 ARG 33 1HH2 ARG 33 16.838 38.245 -2.625 272 2HH2 ARG 33 2HH2 ARG 33 18.415 38.616 -3.281 273 H ASN 34 H ASN 34 11.107 37.945 -7.612 274 HA ASN 34 HA ASN 34 9.214 38.187 -5.518 275 1HB ASN 34 2HB ASN 34 7.870 39.490 -7.084 276 2HB ASN 34 1HB ASN 34 9.583 39.924 -7.231 277 1HD2 ASN 34 1HD2 ASN 34 8.089 39.586 -10.679 278 2HD2 ASN 34 2HD2 ASN 34 7.687 40.517 -9.242 279 H ALA 35 H ALA 35 9.214 36.114 -8.436 280 HA ALA 35 HA ALA 35 6.525 35.191 -8.176 281 1HB ALA 35 1HB ALA 35 7.915 34.998 -10.229 282 2HB ALA 35 3HB ALA 35 8.952 33.813 -9.398 283 3HB ALA 35 2HB ALA 35 7.245 33.430 -9.721 284 H VAL 36 H VAL 36 9.667 33.956 -6.930 285 HA VAL 36 HA VAL 36 8.681 31.533 -5.833 286 HB VAL 36 HB VAL 36 11.006 33.308 -4.956 287 1HG1 VAL 36 1HG1 VAL 36 10.285 30.420 -4.296 288 2HG1 VAL 36 3HG1 VAL 36 11.882 31.144 -3.991 289 3HG1 VAL 36 2HG1 VAL 36 10.447 31.774 -3.154 290 1HG2 VAL 36 3HG2 VAL 36 10.783 30.932 -6.849 291 2HG2 VAL 36 1HG2 VAL 36 11.255 32.595 -7.261 292 3HG2 VAL 36 2HG2 VAL 36 12.326 31.593 -6.259 293 H TRP 37 H TRP 37 9.393 34.653 -4.145 294 HA TRP 37 HA TRP 37 8.304 33.824 -1.665 295 1HB TRP 37 2HB TRP 37 8.657 36.596 -2.851 296 2HB TRP 37 1HB TRP 37 8.306 36.257 -1.148 297 HD1 TRP 37 HD1 TRP 37 11.096 37.140 -3.154 298 HE1 TRP 37 HE1 TRP 37 13.369 36.366 -2.220 299 HE3 TRP 37 HE3 TRP 37 9.440 33.709 0.272 300 HZ2 TRP 37 HZ2 TRP 37 14.327 34.488 -0.275 301 HZ3 TRP 37 HZ3 TRP 37 11.075 32.448 1.643 302 HH2 TRP 37 HH2 TRP 37 13.510 32.821 1.357 303 H ALA 38 H ALA 38 6.758 35.397 -4.500 304 HA ALA 38 HA ALA 38 4.285 35.988 -3.199 305 1HB ALA 38 3HB ALA 38 4.928 35.382 -6.114 306 2HB ALA 38 2HB ALA 38 3.383 36.038 -5.530 307 3HB ALA 38 1HB ALA 38 4.877 36.986 -5.343 308 H ALA 39 H ALA 39 5.170 33.231 -5.377 309 HA ALA 39 HA ALA 39 2.794 31.785 -5.140 310 1HB ALA 39 2HB ALA 39 4.628 31.291 -6.726 311 2HB ALA 39 3HB ALA 39 5.631 30.704 -5.377 312 3HB ALA 39 1HB ALA 39 4.135 29.843 -5.818 313 H ILE 40 H ILE 40 5.713 31.653 -3.018 314 HA ILE 40 HA ILE 40 4.914 29.522 -1.373 315 HB ILE 40 HB ILE 40 6.636 31.978 -0.952 316 1HG1 ILE 40 2HG1 ILE 40 7.292 28.995 -0.947 317 2HG1 ILE 40 1HG1 ILE 40 7.336 30.006 -2.409 318 1HG2 ILE 40 2HG2 ILE 40 6.022 29.775 1.070 319 2HG2 ILE 40 1HG2 ILE 40 7.382 30.907 1.209 320 3HG2 ILE 40 3HG2 ILE 40 5.718 31.517 1.266 321 1HD1 ILE 40 1HD1 ILE 40 8.937 31.550 -1.127 322 2HD1 ILE 40 2HD1 ILE 40 9.060 30.252 0.083 323 3HD1 ILE 40 3HD1 ILE 40 9.579 29.959 -1.591 324 H LYS 41 H LYS 41 3.761 32.882 -1.410 325 HA LYS 41 HA LYS 41 2.467 32.620 1.206 326 1HB LYS 41 2HB LYS 41 2.505 34.764 -0.949 327 2HB LYS 41 1HB LYS 41 1.547 34.896 0.541 328 1HG LYS 41 1HG LYS 41 3.485 34.932 1.916 329 2HG LYS 41 2HG LYS 41 4.527 34.323 0.609 330 1HD LYS 41 2HD LYS 41 4.814 36.781 1.028 331 2HD LYS 41 1HD LYS 41 4.298 36.415 -0.632 332 1HE LYS 41 2HE LYS 41 2.165 36.938 1.437 333 2HE LYS 41 1HE LYS 41 3.106 38.321 0.838 334 1HZ LYS 41 1HZ LYS 41 2.503 37.618 -1.407 335 2HZ LYS 41 2HZ LYS 41 1.508 36.454 -0.789 336 3HZ LYS 41 3HZ LYS 41 1.200 38.051 -0.497 337 H GLU 42 H GLU 42 1.458 33.070 -2.231 338 HA GLU 42 HA GLU 42 -1.314 32.928 -1.644 339 1HB GLU 42 2HB GLU 42 0.032 32.263 -4.288 340 2HB GLU 42 1HB GLU 42 -1.639 32.810 -4.037 341 1HG GLU 42 1HG GLU 42 0.934 34.383 -3.794 342 2HG GLU 42 2HG GLU 42 -0.529 34.778 -4.706 343 H LEU 43 H LEU 43 0.853 30.431 -3.118 344 HA LEU 43 HA LEU 43 -1.192 28.383 -2.904 345 1HB LEU 43 2HB LEU 43 1.723 28.486 -3.686 346 2HB LEU 43 1HB LEU 43 0.977 26.918 -3.341 347 HG LEU 43 HG LEU 43 0.940 27.591 -5.778 348 1HD1 LEU 43 3HD1 LEU 43 -0.699 25.981 -4.683 349 2HD1 LEU 43 1HD1 LEU 43 -1.853 27.331 -4.598 350 3HD1 LEU 43 2HD1 LEU 43 -1.274 26.756 -6.176 351 1HD2 LEU 43 2HD2 LEU 43 0.490 30.036 -5.333 352 2HD2 LEU 43 3HD2 LEU 43 -0.588 29.302 -6.543 353 3HD2 LEU 43 1HD2 LEU 43 -1.179 29.595 -4.893 354 H HIS 44 H HIS 44 0.637 29.953 -0.586 355 HA HIS 44 HA HIS 44 1.455 29.445 1.487 356 1HB HIS 44 2HB HIS 44 -0.241 28.338 2.931 357 2HB HIS 44 1HB HIS 44 -0.839 29.716 1.994 358 HD1 HIS 44 HD1 HIS 44 -2.377 29.135 -0.157 359 HD2 HIS 44 HD2 HIS 44 -1.619 25.970 2.484 360 HE1 HIS 44 HE1 HIS 44 -4.054 27.286 -0.658 361 H TYR 45 H TYR 45 3.298 28.284 0.870 362 HA TYR 45 HA TYR 45 3.459 25.505 0.394 363 1HB TYR 45 2HB TYR 45 5.370 26.814 -0.069 364 2HB TYR 45 1HB TYR 45 5.341 27.587 1.524 365 HD1 TYR 45 HD1 TYR 45 5.541 24.056 0.174 366 HD2 TYR 45 HD2 TYR 45 7.056 26.983 2.948 367 HE1 TYR 45 HE1 TYR 45 7.178 22.399 1.038 368 HE2 TYR 45 HE2 TYR 45 8.696 25.326 3.800 369 HH TYR 45 HH TYR 45 8.899 22.002 2.494 370 H SER 46 H SER 46 2.539 24.002 1.689 371 HA SER 46 HA SER 46 3.468 23.674 4.413 372 1HB SER 46 2HB SER 46 1.842 25.416 4.882 373 2HB SER 46 1HB SER 46 0.606 24.590 3.907 374 HG SER 46 HG SER 46 0.711 22.857 5.391 375 HA PRO 47 HA PRO 47 2.253 19.917 2.044 376 1HB PRO 47 1HB PRO 47 4.329 18.501 3.499 377 2HB PRO 47 2HB PRO 47 4.265 18.891 1.760 378 1HG PRO 47 1HG PRO 47 5.953 20.076 3.761 379 2HG PRO 47 2HG PRO 47 5.801 20.554 2.046 380 1HD PRO 47 1HD PRO 47 4.775 21.910 4.423 381 2HD PRO 47 2HD PRO 47 4.784 22.474 2.726 382 H SER 48 H SER 48 0.491 18.896 2.851 383 HA SER 48 HA SER 48 0.026 18.683 5.706 384 1HB SER 48 1HB SER 48 -1.982 17.324 4.864 385 2HB SER 48 2HB SER 48 -1.881 19.011 4.304 386 HG SER 48 HG SER 48 -1.254 16.636 2.898 387 H ALA 49 H ALA 49 0.894 16.458 3.034 388 HA ALA 49 HA ALA 49 1.187 14.198 4.900 389 1HB ALA 49 1HB ALA 49 0.179 13.935 2.619 390 2HB ALA 49 3HB ALA 49 1.743 14.402 1.910 391 3HB ALA 49 2HB ALA 49 1.610 12.909 2.869 392 H VAL 50 H VAL 50 3.355 12.855 3.954 393 HA VAL 50 HA VAL 50 5.571 12.659 4.513 394 HB VAL 50 HB VAL 50 5.531 13.351 2.131 395 1HG1 VAL 50 2HG1 VAL 50 5.906 16.148 3.275 396 2HG1 VAL 50 3HG1 VAL 50 6.305 15.716 1.601 397 3HG1 VAL 50 1HG1 VAL 50 4.632 15.574 2.175 398 1HG2 VAL 50 1HG2 VAL 50 7.674 12.885 3.532 399 2HG2 VAL 50 3HG2 VAL 50 7.851 13.639 1.933 400 3HG2 VAL 50 2HG2 VAL 50 7.962 14.635 3.398 401 H ALA 51 H ALA 51 4.209 13.988 6.566 402 HA ALA 51 HA ALA 51 5.964 16.233 7.388 403 1HB ALA 51 1HB ALA 51 3.430 15.058 8.610 404 2HB ALA 51 2HB ALA 51 4.303 16.485 9.215 405 3HB ALA 51 3HB ALA 51 3.533 16.526 7.610 406 H ARG 52 H ARG 52 4.676 13.131 8.734 407 HA ARG 52 HA ARG 52 6.535 13.065 10.912 408 1HB ARG 52 2HB ARG 52 5.728 10.755 11.214 409 2HB ARG 52 1HB ARG 52 4.379 11.879 10.943 410 1HG ARG 52 2HG ARG 52 3.700 10.388 9.363 411 2HG ARG 52 1HG ARG 52 4.986 11.079 8.352 412 1HD ARG 52 2HD ARG 52 6.573 9.368 9.282 413 2HD ARG 52 1HD ARG 52 5.217 8.650 10.181 414 HE ARG 52 HE ARG 52 4.541 8.861 7.406 415 1HH1 ARG 52 2HH2 ARG 52 6.641 7.055 9.615 416 2HH1 ARG 52 1HH2 ARG 52 6.638 5.601 8.644 417 1HH2 ARG 52 2HH1 ARG 52 4.543 6.938 6.128 418 2HH2 ARG 52 1HH1 ARG 52 5.446 5.536 6.651 419 H SER 53 H SER 53 6.706 12.046 7.534 420 HA SER 53 HA SER 53 9.035 10.341 7.920 421 1HB SER 53 1HB SER 53 7.798 11.561 5.416 422 2HB SER 53 2HB SER 53 9.036 10.285 5.448 423 HG SER 53 HG SER 53 7.552 8.979 6.582 424 H LEU 54 H LEU 54 11.141 10.958 7.919 425 HA LEU 54 HA LEU 54 11.790 13.779 7.932 426 1HB LEU 54 1HB LEU 54 13.296 11.175 8.246 427 2HB LEU 54 2HB LEU 54 14.202 12.677 7.968 428 HG LEU 54 HG LEU 54 13.901 12.083 10.403 429 1HD1 LEU 54 3HD1 LEU 54 14.238 14.448 9.500 430 2HD1 LEU 54 2HD1 LEU 54 12.485 14.681 9.691 431 3HD1 LEU 54 1HD1 LEU 54 13.493 14.333 11.111 432 1HD2 LEU 54 2HD2 LEU 54 11.551 11.185 10.121 433 2HD2 LEU 54 1HD2 LEU 54 11.752 12.328 11.469 434 3HD2 LEU 54 3HD2 LEU 54 10.991 12.868 9.956 435 H LYS 55 H LYS 55 11.180 14.549 5.866 436 HA LYS 55 HA LYS 55 13.217 14.036 3.799 437 1HB LYS 55 2HB LYS 55 11.651 12.422 3.054 438 2HB LYS 55 1HB LYS 55 10.259 13.417 3.529 439 1HG LYS 55 1HG LYS 55 10.508 13.401 1.077 440 2HG LYS 55 2HG LYS 55 10.789 15.034 1.714 441 1HD LYS 55 2HD LYS 55 13.290 14.489 1.677 442 2HD LYS 55 1HD LYS 55 12.877 13.004 0.798 443 1HE LYS 55 1HE LYS 55 12.074 14.202 -1.078 444 2HE LYS 55 2HE LYS 55 11.871 15.703 -0.150 445 1HZ LYS 55 3HZ LYS 55 14.461 14.476 -0.787 446 2HZ LYS 55 2HZ LYS 55 13.786 15.740 -1.603 447 3HZ LYS 55 1HZ LYS 55 14.214 15.922 -0.017 448 H VAL 56 H VAL 56 13.877 15.955 3.065 449 HA VAL 56 HA VAL 56 11.936 18.209 2.945 450 HB VAL 56 HB VAL 56 13.788 19.725 3.666 451 1HG1 VAL 56 3HG1 VAL 56 12.076 18.846 5.274 452 2HG1 VAL 56 2HG1 VAL 56 13.187 17.519 5.686 453 3HG1 VAL 56 1HG1 VAL 56 13.637 19.202 6.047 454 1HG2 VAL 56 2HG2 VAL 56 15.230 17.113 4.325 455 2HG2 VAL 56 1HG2 VAL 56 15.704 18.278 3.066 456 3HG2 VAL 56 3HG2 VAL 56 15.774 18.743 4.780 No H/Q in entry = 456 Start of MODEL 10 Raw file had 466 H/Q atoms Start of MODEL 10 1 1H MET 1 1H MET 1 1.472 18.838 -6.324 2 2H MET 1 2H MET 1 2.013 18.297 -4.860 3 3H MET 1 3H MET 1 0.796 17.496 -5.631 4 HA MET 1 HA MET 1 -0.665 19.346 -5.407 5 1HB MET 1 1HB MET 1 0.315 17.675 -3.295 6 2HB MET 1 2HB MET 1 0.049 19.290 -2.609 7 1HG MET 1 1HG MET 1 -1.972 17.735 -4.275 8 2HG MET 1 2HG MET 1 -1.972 17.815 -2.508 9 1HE MET 1 1HE MET 1 -2.548 19.824 -1.090 10 2HE MET 1 2HE MET 1 -1.310 20.861 -1.836 11 3HE MET 1 3HE MET 1 -2.985 21.439 -1.693 12 H ALA 2 H ALA 2 -1.060 21.479 -4.588 13 HA ALA 2 HA ALA 2 1.117 23.299 -4.967 14 1HB ALA 2 3HB ALA 2 -1.668 23.666 -3.784 15 2HB ALA 2 1HB ALA 2 -0.565 24.988 -4.230 16 3HB ALA 2 2HB ALA 2 -1.198 23.898 -5.486 17 H THR 3 H THR 3 2.796 22.963 -3.528 18 HA THR 3 HA THR 3 2.271 23.761 -0.730 19 HB THR 3 HB THR 3 3.856 21.883 -0.016 20 HG1 THR 3 HG1 THR 3 3.796 20.094 -1.557 21 1HG2 THR 3 1HG2 THR 3 1.345 21.837 0.256 22 2HG2 THR 3 2HG2 THR 3 1.249 20.954 -1.285 23 3HG2 THR 3 3HG2 THR 3 2.089 20.228 0.104 24 H ILE 4 H ILE 4 5.098 22.347 -2.386 25 HA ILE 4 HA ILE 4 6.404 25.001 -2.508 26 HB ILE 4 HB ILE 4 7.054 24.004 -0.347 27 1HG1 ILE 4 2HG1 ILE 4 9.376 23.871 -2.310 28 2HG1 ILE 4 1HG1 ILE 4 8.620 25.400 -1.806 29 1HG2 ILE 4 1HG2 ILE 4 6.799 21.593 -1.175 30 2HG2 ILE 4 2HG2 ILE 4 8.381 21.792 -1.963 31 3HG2 ILE 4 3HG2 ILE 4 8.245 21.922 -0.195 32 1HD1 ILE 4 2HD1 ILE 4 9.084 24.794 0.585 33 2HD1 ILE 4 1HD1 ILE 4 9.951 23.349 0.016 34 3HD1 ILE 4 3HD1 ILE 4 10.561 24.968 -0.390 35 H LYS 5 H LYS 5 6.185 21.609 -3.459 36 HA LYS 5 HA LYS 5 8.296 21.623 -5.372 37 1HB LYS 5 1HB LYS 5 5.784 19.939 -5.017 38 2HB LYS 5 2HB LYS 5 7.044 19.579 -6.216 39 1HG LYS 5 1HG LYS 5 7.771 19.978 -3.295 40 2HG LYS 5 2HG LYS 5 7.143 18.413 -3.861 41 1HD LYS 5 1HD LYS 5 8.951 18.189 -5.474 42 2HD LYS 5 2HD LYS 5 9.516 19.841 -5.144 43 1HE LYS 5 1HE LYS 5 10.948 18.265 -3.959 44 2HE LYS 5 2HE LYS 5 9.988 19.178 -2.777 45 1HZ LYS 5 2HZ LYS 5 9.357 16.479 -3.757 46 2HZ LYS 5 3HZ LYS 5 10.045 16.832 -2.299 47 3HZ LYS 5 1HZ LYS 5 8.504 17.323 -2.627 48 H ASP 6 H ASP 6 4.730 21.643 -5.884 49 HA ASP 6 HA ASP 6 4.991 22.203 -8.684 50 1HB ASP 6 1HB ASP 6 2.665 22.217 -6.743 51 2HB ASP 6 2HB ASP 6 2.472 22.617 -8.464 52 H VAL 7 H VAL 7 4.202 24.306 -5.861 53 HA VAL 7 HA VAL 7 3.512 26.611 -7.307 54 HB VAL 7 HB VAL 7 4.362 27.871 -5.302 55 1HG1 VAL 7 2HG1 VAL 7 2.070 26.870 -5.437 56 2HG1 VAL 7 3HG1 VAL 7 2.697 25.404 -4.649 57 3HG1 VAL 7 1HG1 VAL 7 2.685 26.953 -3.771 58 1HG2 VAL 7 2HG2 VAL 7 5.298 25.118 -4.495 59 2HG2 VAL 7 3HG2 VAL 7 6.220 26.637 -4.514 60 3HG2 VAL 7 1HG2 VAL 7 4.945 26.390 -3.312 61 H ALA 8 H ALA 8 6.751 25.722 -6.049 62 HA ALA 8 HA ALA 8 8.199 27.810 -7.277 63 1HB ALA 8 3HB ALA 8 9.054 26.356 -5.467 64 2HB ALA 8 1HB ALA 8 9.090 24.979 -6.593 65 3HB ALA 8 2HB ALA 8 10.157 26.376 -6.863 66 H LYS 9 H LYS 9 7.481 24.467 -8.418 67 HA LYS 9 HA LYS 9 9.018 24.471 -10.749 68 1HB LYS 9 1HB LYS 9 7.806 22.530 -9.762 69 2HB LYS 9 2HB LYS 9 6.273 23.222 -10.332 70 1HG LYS 9 2HG LYS 9 7.350 23.219 -12.684 71 2HG LYS 9 1HG LYS 9 8.599 22.168 -11.982 72 1HD LYS 9 2HD LYS 9 5.598 21.587 -11.855 73 2HD LYS 9 1HD LYS 9 6.687 20.931 -13.096 74 1HE LYS 9 2HE LYS 9 6.759 19.192 -11.577 75 2HE LYS 9 1HE LYS 9 8.112 20.168 -10.971 76 1HZ LYS 9 3HZ LYS 9 5.348 20.218 -9.935 77 2HZ LYS 9 2HZ LYS 9 6.645 19.484 -9.219 78 3HZ LYS 9 1HZ LYS 9 6.609 21.123 -9.370 79 H ARG 10 H ARG 10 5.608 25.558 -10.316 80 HA ARG 10 HA ARG 10 5.320 26.382 -13.064 81 1HB ARG 10 1HB ARG 10 3.456 25.699 -11.532 82 2HB ARG 10 2HB ARG 10 3.715 27.195 -10.603 83 1HG ARG 10 2HG ARG 10 3.199 28.556 -12.570 84 2HG ARG 10 1HG ARG 10 3.093 27.101 -13.589 85 1HD ARG 10 2HD ARG 10 1.189 26.288 -12.204 86 2HD ARG 10 1HD ARG 10 1.299 27.756 -11.209 87 HE ARG 10 HE ARG 10 0.224 28.961 -12.866 88 1HH1 ARG 10 2HH1 ARG 10 1.365 25.876 -14.193 89 2HH1 ARG 10 1HH1 ARG 10 0.486 26.043 -15.695 90 1HH2 ARG 10 1HH2 ARG 10 -0.916 29.178 -14.859 91 2HH2 ARG 10 2HH2 ARG 10 -0.795 27.937 -16.084 92 H ALA 11 H ALA 11 6.226 28.024 -10.013 93 HA ALA 11 HA ALA 11 6.011 30.694 -10.931 94 1HB ALA 11 1HB ALA 11 6.252 30.051 -8.561 95 2HB ALA 11 3HB ALA 11 7.913 29.496 -8.877 96 3HB ALA 11 2HB ALA 11 7.506 31.219 -9.042 97 H ASN 12 H ASN 12 8.716 28.320 -11.150 98 HA ASN 12 HA ASN 12 9.937 30.090 -13.196 99 1HB ASN 12 1HB ASN 12 11.045 30.674 -11.092 100 2HB ASN 12 2HB ASN 12 11.397 28.964 -10.772 101 1HD2 ASN 12 1HD2 ASN 12 13.466 30.976 -13.769 102 2HD2 ASN 12 2HD2 ASN 12 11.867 31.504 -13.293 103 H VAL 13 H VAL 13 11.436 27.249 -11.624 104 HA VAL 13 HA VAL 13 10.770 25.593 -14.000 105 HB VAL 13 HB VAL 13 13.576 26.209 -12.963 106 1HG1 VAL 13 3HG1 VAL 13 12.580 24.120 -14.954 107 2HG1 VAL 13 1HG1 VAL 13 14.285 24.604 -14.786 108 3HG1 VAL 13 2HG1 VAL 13 13.448 23.823 -13.428 109 1HG2 VAL 13 2HG2 VAL 13 12.200 26.612 -15.660 110 2HG2 VAL 13 1HG2 VAL 13 12.714 27.887 -14.533 111 3HG2 VAL 13 3HG2 VAL 13 13.931 26.886 -15.354 112 H SER 14 H SER 14 12.669 25.606 -10.911 113 HA SER 14 HA SER 14 11.095 23.318 -9.941 114 1HB SER 14 2HB SER 14 14.083 23.156 -10.530 115 2HB SER 14 1HB SER 14 13.210 21.999 -9.498 116 HG SER 14 HG SER 14 13.380 21.336 -11.705 117 H THR 15 H THR 15 12.128 22.635 -7.704 118 HA THR 15 HA THR 15 11.962 24.906 -5.995 119 HB THR 15 HB THR 15 12.786 23.198 -4.263 120 HG1 THR 15 HG1 THR 15 12.925 21.088 -5.022 121 1HG2 THR 15 3HG2 THR 15 10.390 23.634 -4.747 122 2HG2 THR 15 2HG2 THR 15 10.442 22.443 -6.068 123 3HG2 THR 15 1HG2 THR 15 10.676 21.916 -4.384 124 H THR 16 H THR 16 14.673 23.508 -7.728 125 HA THR 16 HA THR 16 16.820 24.166 -6.054 126 HB THR 16 HB THR 16 16.937 22.884 -8.209 127 HG1 THR 16 HG1 THR 16 18.955 23.764 -8.752 128 1HG2 THR 16 3HG2 THR 16 15.534 24.606 -9.498 129 2HG2 THR 16 1HG2 THR 16 16.998 25.613 -9.559 130 3HG2 THR 16 2HG2 THR 16 16.990 24.009 -10.326 131 H THR 17 H THR 17 14.903 26.247 -8.257 132 HA THR 17 HA THR 17 16.538 28.562 -8.082 133 HB THR 17 HB THR 17 13.507 28.449 -8.378 134 HG1 THR 17 HG1 THR 17 14.160 28.341 -10.662 135 1HG2 THR 17 2HG2 THR 17 15.646 30.354 -9.438 136 2HG2 THR 17 3HG2 THR 17 13.905 30.455 -9.785 137 3HG2 THR 17 1HG2 THR 17 14.494 30.708 -8.127 138 H VAL 18 H VAL 18 13.821 27.368 -6.054 139 HA VAL 18 HA VAL 18 13.708 29.663 -4.349 140 HB VAL 18 HB VAL 18 12.953 26.785 -3.679 141 1HG1 VAL 18 3HG1 VAL 18 11.982 29.499 -2.674 142 2HG1 VAL 18 1HG1 VAL 18 11.270 27.931 -2.228 143 3HG1 VAL 18 2HG1 VAL 18 12.940 28.315 -1.756 144 1HG2 VAL 18 3HG2 VAL 18 11.491 28.949 -5.236 145 2HG2 VAL 18 2HG2 VAL 18 11.856 27.289 -5.751 146 3HG2 VAL 18 1HG2 VAL 18 10.654 27.579 -4.476 147 H SER 19 H SER 19 15.643 26.657 -4.358 148 HA SER 19 HA SER 19 16.688 26.951 -1.703 149 1HB SER 19 2HB SER 19 16.755 24.853 -3.092 150 2HB SER 19 1HB SER 19 17.987 25.621 -4.120 151 HG SER 19 HG SER 19 18.922 24.369 -2.458 152 H HIS 20 H HIS 20 17.778 28.014 -4.951 153 HA HIS 20 HA HIS 20 20.214 29.181 -4.071 154 1HB HIS 20 2HB HIS 20 18.412 29.690 -6.450 155 2HB HIS 20 1HB HIS 20 19.959 30.508 -6.218 156 HD1 HIS 20 HD1 HIS 20 21.936 28.428 -5.478 157 HD2 HIS 20 HD2 HIS 20 18.833 27.665 -8.165 158 HE1 HIS 20 HE1 HIS 20 22.624 26.421 -6.893 159 H VAL 21 H VAL 21 16.903 30.509 -4.494 160 HA VAL 21 HA VAL 21 17.498 33.211 -3.942 161 HB VAL 21 HB VAL 21 15.052 31.469 -3.520 162 1HG1 VAL 21 2HG1 VAL 21 15.414 34.408 -2.804 163 2HG1 VAL 21 3HG1 VAL 21 13.825 33.653 -3.075 164 3HG1 VAL 21 1HG1 VAL 21 14.859 33.092 -1.741 165 1HG2 VAL 21 2HG2 VAL 21 15.808 32.216 -5.822 166 2HG2 VAL 21 3HG2 VAL 21 14.181 32.775 -5.372 167 3HG2 VAL 21 1HG2 VAL 21 15.560 33.896 -5.293 168 H ILE 22 H ILE 22 16.682 30.515 -1.679 169 HA ILE 22 HA ILE 22 16.788 32.071 0.701 170 HB ILE 22 HB ILE 22 17.228 29.111 0.134 171 1HG1 ILE 22 1HG1 ILE 22 14.922 30.459 1.585 172 2HG1 ILE 22 2HG1 ILE 22 14.947 30.345 -0.189 173 1HG2 ILE 22 1HG2 ILE 22 17.071 30.601 2.795 174 2HG2 ILE 22 2HG2 ILE 22 16.885 28.841 2.628 175 3HG2 ILE 22 3HG2 ILE 22 18.425 29.611 2.198 176 1HD1 ILE 22 1HD1 ILE 22 15.254 27.859 0.021 177 2HD1 ILE 22 2HD1 ILE 22 15.070 28.019 1.782 178 3HD1 ILE 22 3HD1 ILE 22 13.717 28.438 0.707 179 H ASN 23 H ASN 23 19.325 30.089 -0.952 180 HA ASN 23 HA ASN 23 21.359 30.811 0.993 181 1HB ASN 23 2HB ASN 23 21.346 29.391 -1.684 182 2HB ASN 23 1HB ASN 23 22.862 29.774 -0.841 183 1HD2 ASN 23 1HD2 ASN 23 20.356 26.812 0.571 184 2HD2 ASN 23 2HD2 ASN 23 19.835 27.912 -0.687 185 H LYS 24 H LYS 24 19.919 32.514 -1.592 186 HA LYS 24 HA LYS 24 20.417 34.468 -2.642 187 1HB LYS 24 2HB LYS 24 21.328 34.755 -0.046 188 2HB LYS 24 1HB LYS 24 22.777 35.175 -0.981 189 1HG LYS 24 2HG LYS 24 20.002 36.366 -1.443 190 2HG LYS 24 1HG LYS 24 21.285 37.137 -0.485 191 1HD LYS 24 2HD LYS 24 22.773 37.134 -2.486 192 2HD LYS 24 1HD LYS 24 21.468 36.391 -3.440 193 1HE LYS 24 1HE LYS 24 21.435 38.775 -3.860 194 2HE LYS 24 2HE LYS 24 20.008 38.364 -2.887 195 1HZ LYS 24 2HZ LYS 24 22.522 39.462 -1.831 196 2HZ LYS 24 1HZ LYS 24 21.142 40.325 -2.102 197 3HZ LYS 24 3HZ LYS 24 21.160 39.135 -0.960 198 H THR 25 H THR 25 21.450 32.122 -3.780 199 HA THR 25 HA THR 25 24.219 32.801 -4.642 200 HB THR 25 HB THR 25 23.696 30.454 -5.888 201 HG1 THR 25 HG1 THR 25 22.131 30.368 -3.528 202 1HG2 THR 25 3HG2 THR 25 24.363 30.800 -2.927 203 2HG2 THR 25 1HG2 THR 25 24.680 29.336 -3.886 204 3HG2 THR 25 2HG2 THR 25 25.520 30.855 -4.278 205 H ARG 26 H ARG 26 21.671 31.159 -6.509 206 HA ARG 26 HA ARG 26 22.141 33.060 -8.738 207 1HB ARG 26 1HB ARG 26 20.794 30.334 -8.562 208 2HB ARG 26 2HB ARG 26 20.877 31.314 -10.044 209 1HG ARG 26 1HG ARG 26 23.276 31.174 -10.113 210 2HG ARG 26 2HG ARG 26 23.357 30.522 -8.460 211 1HD ARG 26 1HD ARG 26 23.669 28.735 -10.141 212 2HD ARG 26 2HD ARG 26 22.198 28.486 -9.180 213 HE ARG 26 HE ARG 26 21.873 29.918 -11.741 214 1HH1 ARG 26 2HH2 ARG 26 21.518 26.892 -9.898 215 2HH1 ARG 26 1HH2 ARG 26 20.576 26.104 -11.140 216 1HH2 ARG 26 2HH1 ARG 26 20.545 28.888 -13.312 217 2HH2 ARG 26 1HH1 ARG 26 19.959 27.263 -13.046 218 H PHE 27 H PHE 27 20.743 34.697 -9.023 219 HA PHE 27 HA PHE 27 17.868 34.233 -8.624 220 1HB PHE 27 1HB PHE 27 17.651 36.302 -7.246 221 2HB PHE 27 2HB PHE 27 18.502 34.991 -6.416 222 HD1 PHE 27 HD2 PHE 27 21.015 35.081 -6.193 223 HD2 PHE 27 HD1 PHE 27 18.714 38.418 -7.649 224 HE1 PHE 27 HE2 PHE 27 22.938 36.592 -5.767 225 HE2 PHE 27 HE1 PHE 27 20.636 39.931 -7.215 226 HZ PHE 27 HZ PHE 27 22.752 39.018 -6.281 227 H VAL 28 H VAL 28 16.918 34.983 -10.426 228 HA VAL 28 HA VAL 28 18.376 36.833 -12.165 229 HB VAL 28 HB VAL 28 15.534 35.812 -12.545 230 1HG1 VAL 28 1HG1 VAL 28 16.380 37.587 -14.066 231 2HG1 VAL 28 2HG1 VAL 28 17.777 36.561 -14.470 232 3HG1 VAL 28 3HG1 VAL 28 16.135 36.048 -14.925 233 1HG2 VAL 28 2HG2 VAL 28 18.183 34.400 -13.092 234 2HG2 VAL 28 1HG2 VAL 28 16.834 33.813 -12.088 235 3HG2 VAL 28 3HG2 VAL 28 16.644 33.931 -13.852 236 H ALA 29 H ALA 29 18.463 38.522 -10.504 237 HA ALA 29 HA ALA 29 17.816 40.540 -9.667 238 1HB ALA 29 1HB ALA 29 17.013 40.849 -12.060 239 2HB ALA 29 3HB ALA 29 15.392 40.398 -11.491 240 3HB ALA 29 2HB ALA 29 16.187 41.845 -10.840 241 H GLU 30 H GLU 30 15.647 41.694 -8.700 242 HA GLU 30 HA GLU 30 14.896 40.034 -6.503 243 1HB GLU 30 1HB GLU 30 13.719 42.653 -7.525 244 2HB GLU 30 2HB GLU 30 13.391 41.933 -5.931 245 1HG GLU 30 1HG GLU 30 16.143 42.769 -6.960 246 2HG GLU 30 2HG GLU 30 15.152 43.688 -5.814 247 H GLU 31 H GLU 31 13.520 40.569 -9.688 248 HA GLU 31 HA GLU 31 10.834 39.921 -9.302 249 1HB GLU 31 2HB GLU 31 12.733 39.214 -11.581 250 2HB GLU 31 1HB GLU 31 10.964 39.036 -11.656 251 1HG GLU 31 1HG GLU 31 11.106 41.162 -12.517 252 2HG GLU 31 2HG GLU 31 11.073 41.591 -10.795 253 H THR 32 H THR 32 13.673 37.715 -9.503 254 HA THR 32 HA THR 32 12.241 35.280 -9.686 255 HB THR 32 HB THR 32 14.916 35.883 -8.346 256 HG1 THR 32 HG1 THR 32 14.755 36.430 -10.560 257 1HG2 THR 32 2HG2 THR 32 13.687 33.273 -9.346 258 2HG2 THR 32 1HG2 THR 32 15.367 33.468 -8.795 259 3HG2 THR 32 3HG2 THR 32 14.024 33.687 -7.649 260 H ARG 33 H ARG 33 13.812 36.585 -6.694 261 HA ARG 33 HA ARG 33 12.540 34.789 -4.943 262 1HB ARG 33 1HB ARG 33 13.198 36.384 -3.155 263 2HB ARG 33 2HB ARG 33 14.513 36.071 -4.305 264 1HG ARG 33 2HG ARG 33 13.977 38.180 -5.495 265 2HG ARG 33 1HG ARG 33 12.685 38.514 -4.323 266 1HD ARG 33 1HD ARG 33 15.614 38.127 -3.588 267 2HD ARG 33 2HD ARG 33 14.841 39.700 -3.848 268 HE ARG 33 HE ARG 33 13.568 37.925 -1.867 269 1HH1 ARG 33 2HH2 ARG 33 15.403 40.903 -2.542 270 2HH1 ARG 33 1HH2 ARG 33 15.571 41.320 -0.849 271 1HH2 ARG 33 2HH1 ARG 33 13.693 38.576 0.340 272 2HH2 ARG 33 1HH1 ARG 33 14.462 40.088 0.765 273 H ASN 34 H ASN 34 11.479 37.995 -6.126 274 HA ASN 34 HA ASN 34 9.295 38.350 -4.362 275 1HB ASN 34 1HB ASN 34 10.213 40.114 -5.823 276 2HB ASN 34 2HB ASN 34 9.637 39.236 -7.256 277 1HD2 ASN 34 1HD2 ASN 34 7.033 41.402 -4.895 278 2HD2 ASN 34 2HD2 ASN 34 8.671 41.075 -4.375 279 H ALA 35 H ALA 35 9.287 37.050 -7.744 280 HA ALA 35 HA ALA 35 6.555 36.313 -7.760 281 1HB ALA 35 2HB ALA 35 7.951 36.519 -9.780 282 2HB ALA 35 1HB ALA 35 8.918 35.115 -9.267 283 3HB ALA 35 3HB ALA 35 7.201 34.908 -9.693 284 H VAL 36 H VAL 36 9.492 34.481 -6.813 285 HA VAL 36 HA VAL 36 8.283 31.951 -6.484 286 HB VAL 36 HB VAL 36 10.698 33.331 -5.274 287 1HG1 VAL 36 1HG1 VAL 36 9.662 30.523 -4.710 288 2HG1 VAL 36 2HG1 VAL 36 11.340 31.036 -4.415 289 3HG1 VAL 36 3HG1 VAL 36 10.012 31.806 -3.525 290 1HG2 VAL 36 3HG2 VAL 36 10.635 32.564 -7.690 291 2HG2 VAL 36 2HG2 VAL 36 11.911 31.799 -6.714 292 3HG2 VAL 36 1HG2 VAL 36 10.422 30.903 -7.095 293 H TRP 37 H TRP 37 9.053 34.371 -3.887 294 HA TRP 37 HA TRP 37 7.642 32.959 -1.872 295 1HB TRP 37 1HB TRP 37 8.342 35.901 -2.116 296 2HB TRP 37 2HB TRP 37 7.749 35.125 -0.639 297 HD1 TRP 37 HD1 TRP 37 10.780 36.387 -1.760 298 HE1 TRP 37 HE1 TRP 37 12.877 35.165 -0.904 299 HE3 TRP 37 HE3 TRP 37 8.601 32.008 -0.216 300 HZ2 TRP 37 HZ2 TRP 37 13.513 32.650 0.277 301 HZ3 TRP 37 HZ3 TRP 37 10.001 30.220 0.769 302 HH2 TRP 37 HH2 TRP 37 12.450 30.531 1.020 303 H ALA 38 H ALA 38 6.584 35.493 -4.173 304 HA ALA 38 HA ALA 38 4.069 36.032 -2.983 305 1HB ALA 38 2HB ALA 38 4.923 36.077 -5.907 306 2HB ALA 38 3HB ALA 38 3.430 36.804 -5.267 307 3HB ALA 38 1HB ALA 38 5.016 37.429 -4.754 308 H ALA 39 H ALA 39 4.960 33.681 -5.580 309 HA ALA 39 HA ALA 39 2.356 32.592 -5.901 310 1HB ALA 39 3HB ALA 39 4.186 32.293 -7.524 311 2HB ALA 39 1HB ALA 39 5.094 31.325 -6.340 312 3HB ALA 39 2HB ALA 39 3.555 30.715 -6.992 313 H ILE 40 H ILE 40 5.136 31.538 -3.850 314 HA ILE 40 HA ILE 40 3.946 29.186 -2.823 315 HB ILE 40 HB ILE 40 6.012 31.119 -1.705 316 1HG1 ILE 40 1HG1 ILE 40 6.384 28.256 -2.650 317 2HG1 ILE 40 2HG1 ILE 40 6.381 29.607 -3.805 318 1HG2 ILE 40 1HG2 ILE 40 5.041 28.447 -0.601 319 2HG2 ILE 40 2HG2 ILE 40 6.549 29.238 -0.094 320 3HG2 ILE 40 3HG2 ILE 40 4.990 30.022 0.221 321 1HD1 ILE 40 1HD1 ILE 40 8.211 29.372 -1.379 322 2HD1 ILE 40 3HD1 ILE 40 8.682 29.051 -3.061 323 3HD1 ILE 40 2HD1 ILE 40 8.215 30.692 -2.565 324 H LYS 41 H LYS 41 3.737 32.592 -1.694 325 HA LYS 41 HA LYS 41 2.267 31.909 0.697 326 1HB LYS 41 1HB LYS 41 3.734 33.946 0.338 327 2HB LYS 41 2HB LYS 41 2.473 34.591 -0.736 328 1HG LYS 41 1HG LYS 41 0.831 34.297 1.197 329 2HG LYS 41 2HG LYS 41 2.228 33.929 2.233 330 1HD LYS 41 2HD LYS 41 1.841 36.498 0.620 331 2HD LYS 41 1HD LYS 41 1.564 36.328 2.369 332 1HE LYS 41 2HE LYS 41 3.983 35.572 2.584 333 2HE LYS 41 1HE LYS 41 4.206 36.017 0.877 334 1HZ LYS 41 3HZ LYS 41 3.551 38.244 1.438 335 2HZ LYS 41 2HZ LYS 41 3.357 37.831 3.025 336 3HZ LYS 41 1HZ LYS 41 4.855 37.779 2.335 337 H GLU 42 H GLU 42 1.474 32.987 -2.612 338 HA GLU 42 HA GLU 42 -1.247 33.561 -2.144 339 1HB GLU 42 1HB GLU 42 0.086 34.263 -4.138 340 2HB GLU 42 2HB GLU 42 0.066 32.579 -4.709 341 1HG GLU 42 1HG GLU 42 -2.427 32.644 -4.737 342 2HG GLU 42 2HG GLU 42 -2.377 34.335 -4.200 343 H LEU 43 H LEU 43 0.319 30.585 -3.459 344 HA LEU 43 HA LEU 43 -2.212 29.135 -3.424 345 1HB LEU 43 1HB LEU 43 0.623 28.609 -4.254 346 2HB LEU 43 2HB LEU 43 -0.402 27.208 -3.874 347 HG LEU 43 HG LEU 43 -2.127 28.038 -5.468 348 1HD1 LEU 43 3HD1 LEU 43 -0.066 30.235 -5.935 349 2HD1 LEU 43 2HD1 LEU 43 -1.387 29.878 -7.072 350 3HD1 LEU 43 1HD1 LEU 43 -1.760 30.425 -5.424 351 1HD2 LEU 43 3HD2 LEU 43 -0.266 26.491 -6.188 352 2HD2 LEU 43 2HD2 LEU 43 -0.933 27.484 -7.505 353 3HD2 LEU 43 1HD2 LEU 43 0.625 27.919 -6.766 354 H HIS 44 H HIS 44 0.332 29.791 -1.153 355 HA HIS 44 HA HIS 44 0.491 29.306 1.061 356 1HB HIS 44 1HB HIS 44 -1.868 27.412 0.826 357 2HB HIS 44 2HB HIS 44 -1.234 28.203 2.277 358 HD1 HIS 44 HD1 HIS 44 -3.748 28.602 -0.383 359 HD2 HIS 44 HD2 HIS 44 -1.665 31.138 2.213 360 HE1 HIS 44 HE1 HIS 44 -4.980 30.827 -0.326 361 H TYR 45 H TYR 45 1.807 27.976 2.146 362 HA TYR 45 HA TYR 45 2.461 25.345 0.897 363 1HB TYR 45 1HB TYR 45 4.262 27.011 0.850 364 2HB TYR 45 2HB TYR 45 4.094 27.282 2.587 365 HD1 TYR 45 HD2 TYR 45 4.023 23.906 0.976 366 HD2 TYR 45 HD1 TYR 45 6.353 26.770 3.185 367 HE1 TYR 45 HE2 TYR 45 5.759 22.193 1.362 368 HE2 TYR 45 HE1 TYR 45 8.086 25.040 3.579 369 HH TYR 45 HH TYR 45 7.748 21.689 2.384 370 H SER 46 H SER 46 1.167 23.893 2.009 371 HA SER 46 HA SER 46 0.313 24.230 4.685 372 1HB SER 46 1HB SER 46 0.245 22.063 2.646 373 2HB SER 46 2HB SER 46 0.074 21.546 4.342 374 HG SER 46 HG SER 46 -1.592 23.109 4.541 375 HA PRO 47 HA PRO 47 3.700 21.072 6.144 376 1HB PRO 47 2HB PRO 47 5.801 21.162 4.079 377 2HB PRO 47 1HB PRO 47 5.042 19.749 4.864 378 1HG PRO 47 1HG PRO 47 4.577 20.635 2.216 379 2HG PRO 47 2HG PRO 47 3.589 19.462 3.123 380 1HD PRO 47 2HD PRO 47 2.952 22.237 2.407 381 2HD PRO 47 1HD PRO 47 1.899 20.964 3.083 382 H SER 48 H SER 48 5.451 21.786 7.438 383 HA SER 48 HA SER 48 5.813 24.633 7.522 384 1HB SER 48 2HB SER 48 5.798 23.073 9.498 385 2HB SER 48 1HB SER 48 7.381 22.455 8.967 386 HG SER 48 HG SER 48 7.555 24.153 10.509 387 H ALA 49 H ALA 49 8.061 25.615 7.715 388 HA ALA 49 HA ALA 49 9.423 25.417 5.238 389 1HB ALA 49 2HB ALA 49 10.340 26.553 7.911 390 2HB ALA 49 3HB ALA 49 11.103 26.874 6.336 391 3HB ALA 49 1HB ALA 49 9.441 27.430 6.650 392 H VAL 50 H VAL 50 10.375 24.268 8.522 393 HA VAL 50 HA VAL 50 12.570 22.701 7.324 394 HB VAL 50 HB VAL 50 13.210 22.259 9.666 395 1HG1 VAL 50 2HG1 VAL 50 13.940 24.351 8.499 396 2HG1 VAL 50 3HG1 VAL 50 12.545 25.202 9.205 397 3HG1 VAL 50 1HG1 VAL 50 13.819 24.551 10.263 398 1HG2 VAL 50 1HG2 VAL 50 10.726 23.900 10.354 399 2HG2 VAL 50 3HG2 VAL 50 10.978 22.175 10.705 400 3HG2 VAL 50 2HG2 VAL 50 11.979 23.401 11.511 401 H ALA 51 H ALA 51 12.677 20.456 7.349 402 HA ALA 51 HA ALA 51 10.146 19.062 7.300 403 1HB ALA 51 1HB ALA 51 13.021 18.049 7.222 404 2HB ALA 51 3HB ALA 51 11.574 17.086 6.842 405 3HB ALA 51 2HB ALA 51 12.019 18.467 5.812 406 H ARG 52 H ARG 52 13.025 19.028 9.462 407 HA ARG 52 HA ARG 52 11.320 18.323 11.741 408 1HB ARG 52 1HB ARG 52 12.011 16.145 10.542 409 2HB ARG 52 2HB ARG 52 13.672 16.527 11.046 410 1HG ARG 52 1HG ARG 52 12.536 16.833 13.436 411 2HG ARG 52 2HG ARG 52 11.263 15.814 12.731 412 1HD ARG 52 2HD ARG 52 12.904 14.395 13.876 413 2HD ARG 52 1HD ARG 52 12.992 14.118 12.126 414 HE ARG 52 HE ARG 52 15.163 14.898 12.134 415 1HH1 ARG 52 2HH1 ARG 52 13.545 15.919 15.118 416 2HH1 ARG 52 1HH1 ARG 52 14.978 16.636 15.809 417 1HH2 ARG 52 2HH2 ARG 52 17.037 15.895 13.034 418 2HH2 ARG 52 1HH2 ARG 52 16.964 16.643 14.611 419 H SER 53 H SER 53 12.517 20.718 11.325 420 HA SER 53 HA SER 53 14.055 22.230 12.113 421 1HB SER 53 1HB SER 53 14.163 20.268 14.445 422 2HB SER 53 2HB SER 53 14.609 21.991 14.488 423 HG SER 53 HG SER 53 12.460 21.601 15.213 424 H LEU 54 H LEU 54 15.206 20.597 10.228 425 HA LEU 54 HA LEU 54 17.560 19.245 11.116 426 1HB LEU 54 1HB LEU 54 16.165 19.339 8.785 427 2HB LEU 54 2HB LEU 54 17.460 20.485 8.384 428 HG LEU 54 HG LEU 54 18.174 18.300 7.660 429 1HD1 LEU 54 3HD1 LEU 54 19.850 19.767 8.894 430 2HD1 LEU 54 1HD1 LEU 54 19.578 18.743 10.325 431 3HD1 LEU 54 2HD1 LEU 54 20.248 18.034 8.838 432 1HD2 LEU 54 2HD2 LEU 54 16.566 17.046 9.165 433 2HD2 LEU 54 3HD2 LEU 54 18.189 16.330 9.051 434 3HD2 LEU 54 1HD2 LEU 54 17.730 17.263 10.491 435 H LYS 55 H LYS 55 17.048 22.492 9.628 436 HA LYS 55 HA LYS 55 18.336 24.381 9.615 437 1HB LYS 55 1HB LYS 55 19.195 23.296 12.339 438 2HB LYS 55 2HB LYS 55 19.461 24.957 11.759 439 1HG LYS 55 2HG LYS 55 17.105 25.412 11.681 440 2HG LYS 55 1HG LYS 55 16.694 23.694 11.886 441 1HD LYS 55 1HD LYS 55 16.366 24.901 14.004 442 2HD LYS 55 2HD LYS 55 17.691 23.723 14.162 443 1HE LYS 55 2HE LYS 55 19.360 25.478 13.902 444 2HE LYS 55 1HE LYS 55 18.106 26.677 13.518 445 1HZ LYS 55 3HZ LYS 55 18.407 25.267 16.079 446 2HZ LYS 55 2HZ LYS 55 18.833 26.834 15.784 447 3HZ LYS 55 1HZ LYS 55 17.246 26.385 15.726 448 H VAL 56 H VAL 56 21.031 23.748 11.486 449 HA VAL 56 HA VAL 56 22.603 22.201 9.619 450 HB VAL 56 HB VAL 56 22.434 24.354 8.375 451 1HG1 VAL 56 3HG1 VAL 56 22.115 25.830 10.371 452 2HG1 VAL 56 2HG1 VAL 56 23.817 25.555 10.817 453 3HG1 VAL 56 1HG1 VAL 56 23.420 26.400 9.303 454 1HG2 VAL 56 3HG2 VAL 56 24.509 22.943 8.299 455 2HG2 VAL 56 2HG2 VAL 56 24.823 24.671 8.022 456 3HG2 VAL 56 1HG2 VAL 56 25.195 23.943 9.601 No H/Q in entry = 456 Start of MODEL 11 Raw file had 466 H/Q atoms Start of MODEL 11 1 1H MET 1 2H MET 1 -0.193 20.096 -1.530 2 2H MET 1 1H MET 1 -0.849 21.593 -1.721 3 3H MET 1 3H MET 1 0.734 21.335 -2.111 4 HA MET 1 HA MET 1 0.641 22.485 -0.042 5 1HB MET 1 2HB MET 1 -1.454 20.422 0.477 6 2HB MET 1 1HB MET 1 -0.402 20.850 1.844 7 1HG MET 1 2HG MET 1 -2.355 22.304 1.848 8 2HG MET 1 1HG MET 1 -0.902 23.246 1.488 9 1HE MET 1 3HE MET 1 -4.302 21.884 0.315 10 2HE MET 1 1HE MET 1 -4.327 22.199 -1.436 11 3HE MET 1 2HE MET 1 -3.260 20.939 -0.777 12 H ALA 2 H ALA 2 2.744 22.276 0.548 13 HA ALA 2 HA ALA 2 3.660 19.827 1.791 14 1HB ALA 2 3HB ALA 2 3.868 19.143 -0.566 15 2HB ALA 2 2HB ALA 2 4.836 20.590 -0.912 16 3HB ALA 2 1HB ALA 2 5.470 19.340 0.179 17 H THR 3 H THR 3 5.504 22.264 -0.139 18 HA THR 3 HA THR 3 6.192 24.020 1.959 19 HB THR 3 HB THR 3 7.257 22.166 3.123 20 HG1 THR 3 HG1 THR 3 9.348 22.968 3.177 21 1HG2 THR 3 1HG2 THR 3 7.517 20.706 1.044 22 2HG2 THR 3 2HG2 THR 3 8.961 21.668 0.658 23 3HG2 THR 3 3HG2 THR 3 8.904 20.713 2.153 24 H ILE 4 H ILE 4 7.447 22.198 -0.869 25 HA ILE 4 HA ILE 4 8.182 24.768 -2.137 26 HB ILE 4 HB ILE 4 10.106 23.713 -0.751 27 1HG1 ILE 4 1HG1 ILE 4 10.445 24.324 -3.728 28 2HG1 ILE 4 2HG1 ILE 4 10.429 25.509 -2.401 29 1HG2 ILE 4 2HG2 ILE 4 9.563 21.374 -1.707 30 2HG2 ILE 4 3HG2 ILE 4 10.354 21.924 -3.203 31 3HG2 ILE 4 1HG2 ILE 4 11.273 21.850 -1.684 32 1HD1 ILE 4 2HD1 ILE 4 12.417 24.338 -1.403 33 2HD1 ILE 4 1HD1 ILE 4 12.459 23.288 -2.838 34 3HD1 ILE 4 3HD1 ILE 4 12.743 25.033 -3.010 35 H LYS 5 H LYS 5 7.218 21.416 -2.316 36 HA LYS 5 HA LYS 5 7.795 20.602 -4.875 37 1HB LYS 5 1HB LYS 5 6.752 19.130 -3.296 38 2HB LYS 5 2HB LYS 5 5.361 20.207 -3.104 39 1HG LYS 5 2HG LYS 5 4.765 18.267 -4.490 40 2HG LYS 5 1HG LYS 5 4.659 19.764 -5.432 41 1HD LYS 5 1HD LYS 5 5.762 17.972 -6.735 42 2HD LYS 5 2HD LYS 5 6.897 19.301 -6.422 43 1HE LYS 5 1HE LYS 5 8.020 18.064 -4.700 44 2HE LYS 5 2HE LYS 5 6.718 16.858 -4.616 45 1HZ LYS 5 2HZ LYS 5 8.518 17.277 -6.899 46 2HZ LYS 5 1HZ LYS 5 8.618 16.048 -5.804 47 3HZ LYS 5 3HZ LYS 5 7.317 16.149 -6.812 48 H ASP 6 H ASP 6 4.551 22.010 -4.069 49 HA ASP 6 HA ASP 6 3.851 22.303 -6.813 50 1HB ASP 6 1HB ASP 6 2.710 23.719 -4.371 51 2HB ASP 6 2HB ASP 6 1.953 23.645 -5.968 52 H VAL 7 H VAL 7 5.268 24.606 -4.454 53 HA VAL 7 HA VAL 7 4.991 26.980 -5.896 54 HB VAL 7 HB VAL 7 6.947 25.911 -3.882 55 1HG1 VAL 7 1HG1 VAL 7 7.304 28.515 -5.438 56 2HG1 VAL 7 3HG1 VAL 7 8.131 28.130 -3.914 57 3HG1 VAL 7 2HG1 VAL 7 8.451 27.155 -5.358 58 1HG2 VAL 7 1HG2 VAL 7 4.659 26.914 -3.383 59 2HG2 VAL 7 3HG2 VAL 7 6.024 27.698 -2.550 60 3HG2 VAL 7 2HG2 VAL 7 5.292 28.465 -3.980 61 H ALA 8 H ALA 8 7.596 24.498 -6.174 62 HA ALA 8 HA ALA 8 9.264 25.850 -7.961 63 1HB ALA 8 1HB ALA 8 9.814 23.710 -6.859 64 2HB ALA 8 2HB ALA 8 8.603 22.876 -7.860 65 3HB ALA 8 3HB ALA 8 10.041 23.596 -8.619 66 H LYS 9 H LYS 9 6.726 23.437 -8.879 67 HA LYS 9 HA LYS 9 6.957 24.068 -11.670 68 1HB LYS 9 1HB LYS 9 4.839 22.599 -10.059 69 2HB LYS 9 2HB LYS 9 4.869 22.683 -11.838 70 1HG LYS 9 2HG LYS 9 7.245 21.765 -11.747 71 2HG LYS 9 1HG LYS 9 6.995 21.480 -10.006 72 1HD LYS 9 2HD LYS 9 5.042 20.041 -10.515 73 2HD LYS 9 1HD LYS 9 5.270 20.340 -12.255 74 1HE LYS 9 1HE LYS 9 7.573 19.359 -12.076 75 2HE LYS 9 2HE LYS 9 7.243 18.970 -10.373 76 1HZ LYS 9 3HZ LYS 9 5.415 17.612 -11.114 77 2HZ LYS 9 1HZ LYS 9 5.746 17.961 -12.692 78 3HZ LYS 9 2HZ LYS 9 6.831 17.107 -11.793 79 H ARG 10 H ARG 10 4.999 25.434 -9.036 80 HA ARG 10 HA ARG 10 2.990 26.660 -10.636 81 1HB ARG 10 1HB ARG 10 2.850 26.431 -8.171 82 2HB ARG 10 2HB ARG 10 4.211 27.556 -7.988 83 1HG ARG 10 2HG ARG 10 2.090 28.735 -7.626 84 2HG ARG 10 1HG ARG 10 2.873 29.342 -9.100 85 1HD ARG 10 2HD ARG 10 0.986 27.038 -9.436 86 2HD ARG 10 1HD ARG 10 0.257 28.593 -8.992 87 HE ARG 10 HE ARG 10 1.438 27.871 -11.547 88 1HH1 ARG 10 2HH2 ARG 10 0.669 30.553 -9.346 89 2HH1 ARG 10 1HH2 ARG 10 0.662 31.756 -10.618 90 1HH2 ARG 10 2HH1 ARG 10 1.502 29.485 -13.191 91 2HH2 ARG 10 1HH1 ARG 10 1.109 31.145 -12.808 92 H ALA 11 H ALA 11 6.176 27.844 -9.435 93 HA ALA 11 HA ALA 11 5.985 30.320 -10.970 94 1HB ALA 11 2HB ALA 11 8.234 28.979 -9.417 95 2HB ALA 11 3HB ALA 11 8.361 30.582 -10.179 96 3HB ALA 11 1HB ALA 11 7.191 30.310 -8.866 97 H ASN 12 H ASN 12 6.423 27.143 -11.876 98 HA ASN 12 HA ASN 12 7.174 26.105 -13.736 99 1HB ASN 12 1HB ASN 12 5.898 27.940 -14.840 100 2HB ASN 12 2HB ASN 12 7.380 28.912 -14.900 101 1HD2 ASN 12 1HD2 ASN 12 7.531 25.396 -17.115 102 2HD2 ASN 12 2HD2 ASN 12 6.915 25.373 -15.480 103 H VAL 13 H VAL 13 9.056 26.340 -11.781 104 HA VAL 13 HA VAL 13 11.517 26.343 -13.410 105 HB VAL 13 HB VAL 13 12.750 27.605 -11.634 106 1HG1 VAL 13 2HG1 VAL 13 11.898 28.690 -13.741 107 2HG1 VAL 13 1HG1 VAL 13 10.472 29.228 -12.825 108 3HG1 VAL 13 3HG1 VAL 13 12.088 29.810 -12.374 109 1HG2 VAL 13 1HG2 VAL 13 9.946 28.223 -10.616 110 2HG2 VAL 13 3HG2 VAL 13 11.184 27.273 -9.764 111 3HG2 VAL 13 2HG2 VAL 13 11.439 29.008 -10.055 112 H SER 14 H SER 14 13.101 24.926 -12.575 113 HA SER 14 HA SER 14 12.102 22.701 -11.103 114 1HB SER 14 2HB SER 14 14.952 23.580 -11.740 115 2HB SER 14 1HB SER 14 14.494 21.979 -11.114 116 HG SER 14 HG SER 14 13.561 23.154 -13.528 117 H THR 15 H THR 15 12.769 21.927 -8.999 118 HA THR 15 HA THR 15 12.529 23.789 -6.918 119 HB THR 15 HB THR 15 12.159 21.314 -6.769 120 HG1 THR 15 HG1 THR 15 13.056 21.183 -4.661 121 1HG2 THR 15 2HG2 THR 15 14.312 20.692 -7.965 122 2HG2 THR 15 3HG2 THR 15 15.192 21.152 -6.488 123 3HG2 THR 15 1HG2 THR 15 14.030 19.808 -6.449 124 H THR 16 H THR 16 15.435 22.667 -8.646 125 HA THR 16 HA THR 16 17.419 23.570 -6.864 126 HB THR 16 HB THR 16 17.618 23.780 -9.888 127 HG1 THR 16 HG1 THR 16 18.129 21.512 -9.748 128 1HG2 THR 16 3HG2 THR 16 19.560 24.477 -8.506 129 2HG2 THR 16 1HG2 THR 16 19.550 22.892 -7.696 130 3HG2 THR 16 2HG2 THR 16 19.924 23.004 -9.432 131 H THR 17 H THR 17 15.593 25.312 -9.435 132 HA THR 17 HA THR 17 17.002 27.776 -9.211 133 HB THR 17 HB THR 17 14.074 27.450 -9.934 134 HG1 THR 17 HG1 THR 17 16.375 26.938 -11.521 135 1HG2 THR 17 1HG2 THR 17 16.311 29.289 -10.905 136 2HG2 THR 17 2HG2 THR 17 14.649 29.269 -11.544 137 3HG2 THR 17 3HG2 THR 17 14.947 29.754 -9.859 138 H VAL 18 H VAL 18 14.127 26.442 -7.519 139 HA VAL 18 HA VAL 18 13.497 28.832 -6.083 140 HB VAL 18 HB VAL 18 12.998 25.922 -5.311 141 1HG1 VAL 18 1HG1 VAL 18 11.739 28.558 -4.446 142 2HG1 VAL 18 3HG1 VAL 18 11.045 26.962 -4.092 143 3HG1 VAL 18 2HG1 VAL 18 12.630 27.410 -3.421 144 1HG2 VAL 18 1HG2 VAL 18 11.380 27.907 -6.970 145 2HG2 VAL 18 2HG2 VAL 18 12.085 26.373 -7.532 146 3HG2 VAL 18 3HG2 VAL 18 10.752 26.360 -6.358 147 H SER 19 H SER 19 15.694 26.071 -5.432 148 HA SER 19 HA SER 19 16.350 26.664 -2.759 149 1HB SER 19 2HB SER 19 17.004 24.625 -4.136 150 2HB SER 19 1HB SER 19 18.280 25.627 -4.869 151 HG SER 19 HG SER 19 17.934 25.056 -2.109 152 H HIS 20 H HIS 20 17.563 28.071 -5.828 153 HA HIS 20 HA HIS 20 19.727 29.545 -4.727 154 1HB HIS 20 2HB HIS 20 17.956 30.262 -7.091 155 2HB HIS 20 1HB HIS 20 19.574 30.897 -6.761 156 HD1 HIS 20 HD1 HIS 20 19.157 29.517 -9.448 157 HD2 HIS 20 HD2 HIS 20 20.325 27.463 -5.997 158 HE1 HIS 20 HE1 HIS 20 20.311 27.371 -10.182 159 H VAL 21 H VAL 21 16.236 30.172 -4.874 160 HA VAL 21 HA VAL 21 16.459 32.963 -4.121 161 HB VAL 21 HB VAL 21 14.120 31.005 -4.119 162 1HG1 VAL 21 3HG1 VAL 21 14.248 34.002 -3.616 163 2HG1 VAL 21 1HG1 VAL 21 12.754 33.150 -4.064 164 3HG1 VAL 21 2HG1 VAL 21 13.585 32.746 -2.549 165 1HG2 VAL 21 3HG2 VAL 21 15.036 33.182 -6.041 166 2HG2 VAL 21 2HG2 VAL 21 14.995 31.432 -6.353 167 3HG2 VAL 21 1HG2 VAL 21 13.478 32.335 -6.150 168 H ILE 22 H ILE 22 15.835 29.881 -2.379 169 HA ILE 22 HA ILE 22 14.953 30.861 0.061 170 HB ILE 22 HB ILE 22 16.766 28.492 -0.544 171 1HG1 ILE 22 2HG1 ILE 22 13.768 28.730 0.021 172 2HG1 ILE 22 1HG1 ILE 22 14.491 28.507 -1.585 173 1HG2 ILE 22 2HG2 ILE 22 15.231 29.190 2.005 174 2HG2 ILE 22 1HG2 ILE 22 16.061 27.649 1.695 175 3HG2 ILE 22 3HG2 ILE 22 17.002 29.145 1.834 176 1HD1 ILE 22 3HD1 ILE 22 15.629 26.401 -0.567 177 2HD1 ILE 22 1HD1 ILE 22 14.435 26.566 0.742 178 3HD1 ILE 22 2HD1 ILE 22 13.889 26.316 -0.930 179 H ASN 23 H ASN 23 18.431 30.276 -0.827 180 HA ASN 23 HA ASN 23 19.157 31.973 1.519 181 1HB ASN 23 1HB ASN 23 21.285 30.875 1.500 182 2HB ASN 23 2HB ASN 23 20.035 29.619 1.382 183 1HD2 ASN 23 1HD2 ASN 23 20.861 28.649 -1.967 184 2HD2 ASN 23 2HD2 ASN 23 19.607 28.653 -0.746 185 H LYS 24 H LYS 24 18.361 32.647 -1.490 186 HA LYS 24 HA LYS 24 19.031 34.120 -3.121 187 1HB LYS 24 2HB LYS 24 20.039 35.459 -0.580 188 2HB LYS 24 1HB LYS 24 19.998 36.264 -2.163 189 1HG LYS 24 1HG LYS 24 17.488 35.474 -2.218 190 2HG LYS 24 2HG LYS 24 17.686 35.309 -0.456 191 1HD LYS 24 2HD LYS 24 18.338 37.654 -0.259 192 2HD LYS 24 1HD LYS 24 18.360 37.837 -2.028 193 1HE LYS 24 1HE LYS 24 15.869 37.087 -1.928 194 2HE LYS 24 2HE LYS 24 15.973 37.456 -0.193 195 1HZ LYS 24 3HZ LYS 24 16.626 39.344 -2.358 196 2HZ LYS 24 2HZ LYS 24 15.194 39.309 -1.541 197 3HZ LYS 24 1HZ LYS 24 16.589 39.672 -0.740 198 H THR 25 H THR 25 20.624 32.088 -3.507 199 HA THR 25 HA THR 25 23.431 32.621 -3.066 200 HB THR 25 HB THR 25 22.661 30.769 -5.266 201 HG1 THR 25 HG1 THR 25 21.803 30.381 -2.594 202 1HG2 THR 25 2HG2 THR 25 24.913 30.869 -4.204 203 2HG2 THR 25 3HG2 THR 25 24.179 30.421 -2.645 204 3HG2 THR 25 1HG2 THR 25 24.148 29.274 -4.007 205 H ARG 26 H ARG 26 21.567 32.370 -6.163 206 HA ARG 26 HA ARG 26 23.564 34.141 -7.447 207 1HB ARG 26 2HB ARG 26 21.274 32.446 -8.527 208 2HB ARG 26 1HB ARG 26 22.322 33.476 -9.533 209 1HG ARG 26 2HG ARG 26 24.316 32.218 -8.680 210 2HG ARG 26 1HG ARG 26 23.220 31.139 -7.785 211 1HD ARG 26 1HD ARG 26 22.137 30.458 -9.895 212 2HD ARG 26 2HD ARG 26 23.161 31.590 -10.802 213 HE ARG 26 HE ARG 26 24.937 30.103 -10.670 214 1HH1 ARG 26 1HH1 ARG 26 22.458 29.178 -8.317 215 2HH1 ARG 26 2HH1 ARG 26 23.104 27.576 -8.059 216 1HH2 ARG 26 2HH2 ARG 26 25.796 27.990 -10.315 217 2HH2 ARG 26 1HH2 ARG 26 25.036 26.917 -9.161 218 H PHE 27 H PHE 27 23.162 36.251 -7.871 219 HA PHE 27 HA PHE 27 20.654 37.402 -6.966 220 1HB PHE 27 1HB PHE 27 23.290 38.295 -7.304 221 2HB PHE 27 2HB PHE 27 22.362 39.181 -8.524 222 HD1 PHE 27 HD2 PHE 27 20.271 40.458 -7.776 223 HD2 PHE 27 HD1 PHE 27 23.176 38.890 -5.007 224 HE1 PHE 27 HE2 PHE 27 19.425 41.993 -6.015 225 HE2 PHE 27 HE1 PHE 27 22.323 40.422 -3.246 226 HZ PHE 27 HZ PHE 27 20.448 41.973 -3.750 227 H VAL 28 H VAL 28 18.876 37.227 -8.130 228 HA VAL 28 HA VAL 28 19.076 37.323 -11.105 229 HB VAL 28 HB VAL 28 16.777 36.202 -10.945 230 1HG1 VAL 28 2HG1 VAL 28 18.857 34.987 -11.516 231 2HG1 VAL 28 1HG1 VAL 28 19.193 34.746 -9.785 232 3HG1 VAL 28 3HG1 VAL 28 17.774 33.976 -10.532 233 1HG2 VAL 28 1HG2 VAL 28 16.336 36.787 -8.558 234 2HG2 VAL 28 3HG2 VAL 28 16.269 35.032 -8.838 235 3HG2 VAL 28 2HG2 VAL 28 17.694 35.747 -8.066 236 H ALA 29 H ALA 29 19.276 39.701 -9.685 237 HA ALA 29 HA ALA 29 18.415 41.802 -9.534 238 1HB ALA 29 2HB ALA 29 18.225 41.362 -11.995 239 2HB ALA 29 3HB ALA 29 16.537 40.864 -11.737 240 3HB ALA 29 1HB ALA 29 17.034 42.536 -11.389 241 H GLU 30 H GLU 30 17.060 39.548 -7.956 242 HA GLU 30 HA GLU 30 15.431 39.391 -6.377 243 1HB GLU 30 1HB GLU 30 15.109 42.328 -7.022 244 2HB GLU 30 2HB GLU 30 14.150 41.509 -5.775 245 1HG GLU 30 2HG GLU 30 17.194 41.498 -5.866 246 2HG GLU 30 1HG GLU 30 16.231 42.624 -4.891 247 H GLU 31 H GLU 31 14.435 40.586 -9.549 248 HA GLU 31 HA GLU 31 11.685 40.580 -9.375 249 1HB GLU 31 2HB GLU 31 13.079 41.145 -11.378 250 2HB GLU 31 1HB GLU 31 13.341 39.409 -11.650 251 1HG GLU 31 1HG GLU 31 10.937 39.050 -11.929 252 2HG GLU 31 2HG GLU 31 10.602 40.743 -11.511 253 H THR 32 H THR 32 13.688 37.695 -10.265 254 HA THR 32 HA THR 32 11.474 35.898 -10.214 255 HB THR 32 HB THR 32 14.387 35.187 -9.752 256 HG1 THR 32 HG1 THR 32 14.496 35.178 -12.039 257 1HG2 THR 32 1HG2 THR 32 12.069 33.774 -11.140 258 2HG2 THR 32 3HG2 THR 32 13.734 33.156 -11.024 259 3HG2 THR 32 2HG2 THR 32 12.752 33.344 -9.553 260 H ARG 33 H ARG 33 13.867 36.857 -7.701 261 HA ARG 33 HA ARG 33 13.226 34.880 -5.785 262 1HB ARG 33 1HB ARG 33 14.243 37.731 -5.546 263 2HB ARG 33 2HB ARG 33 14.039 36.675 -4.134 264 1HG ARG 33 1HG ARG 33 15.648 35.109 -4.935 265 2HG ARG 33 2HG ARG 33 15.630 35.797 -6.570 266 1HD ARG 33 1HD ARG 33 16.768 37.781 -5.847 267 2HD ARG 33 2HD ARG 33 16.520 37.381 -4.135 268 HE ARG 33 HE ARG 33 17.989 35.271 -5.335 269 1HH1 ARG 33 2HH2 ARG 33 18.347 38.705 -4.484 270 2HH1 ARG 33 1HH2 ARG 33 20.094 38.618 -4.364 271 1HH2 ARG 33 2HH1 ARG 33 20.287 35.177 -5.114 272 2HH2 ARG 33 1HH1 ARG 33 21.146 36.538 -4.424 273 H ASN 34 H ASN 34 11.892 38.224 -6.146 274 HA ASN 34 HA ASN 34 10.009 37.954 -4.027 275 1HB ASN 34 2HB ASN 34 9.717 40.132 -4.438 276 2HB ASN 34 1HB ASN 34 10.885 39.986 -5.761 277 1HD2 ASN 34 1HD2 ASN 34 8.501 40.242 -8.365 278 2HD2 ASN 34 2HD2 ASN 34 10.122 39.731 -7.940 279 H ALA 35 H ALA 35 9.822 37.230 -7.540 280 HA ALA 35 HA ALA 35 7.021 36.765 -7.655 281 1HB ALA 35 3HB ALA 35 8.484 36.983 -9.639 282 2HB ALA 35 1HB ALA 35 9.266 35.438 -9.231 283 3HB ALA 35 2HB ALA 35 7.547 35.472 -9.684 284 H VAL 36 H VAL 36 9.779 34.610 -6.821 285 HA VAL 36 HA VAL 36 8.195 32.243 -6.514 286 HB VAL 36 HB VAL 36 10.933 33.138 -5.563 287 1HG1 VAL 36 3HG1 VAL 36 9.491 30.520 -4.951 288 2HG1 VAL 36 1HG1 VAL 36 11.249 30.750 -4.802 289 3HG1 VAL 36 2HG1 VAL 36 10.143 31.688 -3.776 290 1HG2 VAL 36 2HG2 VAL 36 10.584 32.523 -7.953 291 2HG2 VAL 36 3HG2 VAL 36 11.652 31.365 -7.127 292 3HG2 VAL 36 1HG2 VAL 36 9.954 30.939 -7.442 293 H TRP 37 H TRP 37 9.299 34.787 -4.180 294 HA TRP 37 HA TRP 37 8.148 33.558 -1.886 295 1HB TRP 37 2HB TRP 37 8.726 36.460 -2.542 296 2HB TRP 37 1HB TRP 37 8.204 35.896 -0.948 297 HD1 TRP 37 HD1 TRP 37 11.167 37.039 -2.330 298 HE1 TRP 37 HE1 TRP 37 13.316 35.973 -1.404 299 HE3 TRP 37 HE3 TRP 37 9.133 32.863 -0.156 300 HZ2 TRP 37 HZ2 TRP 37 14.047 33.636 0.063 301 HZ3 TRP 37 HZ3 TRP 37 10.602 31.238 0.993 302 HH2 TRP 37 HH2 TRP 37 13.051 31.611 1.098 303 H ALA 38 H ALA 38 6.770 35.629 -4.439 304 HA ALA 38 HA ALA 38 4.261 36.092 -3.112 305 1HB ALA 38 1HB ALA 38 5.111 37.429 -5.041 306 2HB ALA 38 2HB ALA 38 4.897 36.011 -6.093 307 3HB ALA 38 3HB ALA 38 3.483 36.771 -5.331 308 H ALA 39 H ALA 39 5.488 33.594 -5.401 309 HA ALA 39 HA ALA 39 3.068 32.177 -5.765 310 1HB ALA 39 3HB ALA 39 5.182 31.869 -7.075 311 2HB ALA 39 2HB ALA 39 5.886 31.037 -5.669 312 3HB ALA 39 1HB ALA 39 4.476 30.341 -6.498 313 H ILE 40 H ILE 40 5.551 32.013 -3.185 314 HA ILE 40 HA ILE 40 4.669 29.695 -1.859 315 HB ILE 40 HB ILE 40 6.341 32.053 -1.267 316 1HG1 ILE 40 2HG1 ILE 40 7.548 30.198 0.082 317 2HG1 ILE 40 1HG1 ILE 40 6.348 29.089 -0.613 318 1HG2 ILE 40 2HG2 ILE 40 4.815 30.732 1.010 319 2HG2 ILE 40 1HG2 ILE 40 6.304 31.675 1.225 320 3HG2 ILE 40 3HG2 ILE 40 4.849 32.459 0.587 321 1HD1 ILE 40 3HD1 ILE 40 7.016 29.859 -2.895 322 2HD1 ILE 40 1HD1 ILE 40 8.255 30.896 -2.156 323 3HD1 ILE 40 2HD1 ILE 40 8.372 29.131 -2.001 324 H LYS 41 H LYS 41 3.513 33.098 -1.549 325 HA LYS 41 HA LYS 41 1.404 32.195 0.338 326 1HB LYS 41 1HB LYS 41 2.559 34.858 -0.527 327 2HB LYS 41 2HB LYS 41 0.977 34.790 0.280 328 1HG LYS 41 2HG LYS 41 1.876 34.234 2.297 329 2HG LYS 41 1HG LYS 41 3.095 33.163 1.578 330 1HD LYS 41 2HD LYS 41 4.404 35.154 0.847 331 2HD LYS 41 1HD LYS 41 3.198 36.215 1.617 332 1HE LYS 41 1HE LYS 41 4.811 34.070 3.074 333 2HE LYS 41 2HE LYS 41 5.231 35.795 3.041 334 1HZ LYS 41 3HZ LYS 41 3.088 36.243 4.047 335 2HZ LYS 41 1HZ LYS 41 2.770 34.628 4.142 336 3HZ LYS 41 2HZ LYS 41 4.022 35.276 5.000 337 H GLU 42 H GLU 42 1.584 31.873 -2.865 338 HA GLU 42 HA GLU 42 -0.838 33.293 -3.673 339 1HB GLU 42 2HB GLU 42 1.075 32.783 -5.219 340 2HB GLU 42 1HB GLU 42 0.671 31.056 -5.088 341 1HG GLU 42 2HG GLU 42 -1.634 31.579 -5.926 342 2HG GLU 42 1HG GLU 42 -1.146 33.274 -6.133 343 H LEU 43 H LEU 43 0.142 29.890 -3.029 344 HA LEU 43 HA LEU 43 -2.699 29.072 -3.007 345 1HB LEU 43 2HB LEU 43 -0.025 27.659 -3.100 346 2HB LEU 43 1HB LEU 43 -1.443 26.783 -2.491 347 HG LEU 43 HG LEU 43 -1.001 26.465 -4.954 348 1HD1 LEU 43 2HD1 LEU 43 -3.272 26.212 -3.841 349 2HD1 LEU 43 3HD1 LEU 43 -3.659 27.850 -4.416 350 3HD1 LEU 43 1HD1 LEU 43 -3.317 26.557 -5.585 351 1HD2 LEU 43 2HD2 LEU 43 -0.280 28.864 -5.348 352 2HD2 LEU 43 3HD2 LEU 43 -1.458 28.234 -6.522 353 3HD2 LEU 43 1HD2 LEU 43 -1.994 29.329 -5.228 354 H HIS 44 H HIS 44 -0.251 27.609 -0.942 355 HA HIS 44 HA HIS 44 -1.122 28.933 1.513 356 1HB HIS 44 2HB HIS 44 -1.842 26.023 0.956 357 2HB HIS 44 1HB HIS 44 -1.967 26.813 2.537 358 HD1 HIS 44 HD1 HIS 44 -3.697 28.982 2.588 359 HD2 HIS 44 HD2 HIS 44 -4.146 26.222 -0.531 360 HE1 HIS 44 HE1 HIS 44 -6.016 29.309 1.594 361 H TYR 45 H TYR 45 1.343 28.274 -0.115 362 HA TYR 45 HA TYR 45 2.749 26.216 1.415 363 1HB TYR 45 2HB TYR 45 3.229 27.911 -0.986 364 2HB TYR 45 1HB TYR 45 4.666 27.464 -0.054 365 HD1 TYR 45 HD1 TYR 45 1.485 25.578 -0.769 366 HD2 TYR 45 HD2 TYR 45 5.754 25.758 -1.232 367 HE1 TYR 45 HE1 TYR 45 1.485 23.314 -1.752 368 HE2 TYR 45 HE2 TYR 45 5.735 23.495 -2.207 369 HH TYR 45 HH TYR 45 2.741 21.676 -2.760 370 H SER 46 H SER 46 4.639 26.579 2.676 371 HA SER 46 HA SER 46 5.472 29.219 3.478 372 1HB SER 46 2HB SER 46 4.726 28.935 5.885 373 2HB SER 46 1HB SER 46 3.418 29.277 4.730 374 HG SER 46 HG SER 46 2.896 27.545 6.126 375 HA PRO 47 HA PRO 47 8.340 25.582 3.823 376 1HB PRO 47 1HB PRO 47 10.496 27.353 3.047 377 2HB PRO 47 2HB PRO 47 9.799 25.986 2.136 378 1HG PRO 47 2HG PRO 47 9.452 28.831 1.662 379 2HG PRO 47 1HG PRO 47 8.806 27.463 0.712 380 1HD PRO 47 2HD PRO 47 7.366 29.229 2.468 381 2HD PRO 47 1HD PRO 47 6.731 27.818 1.574 382 H SER 48 H SER 48 9.051 29.015 4.695 383 HA SER 48 HA SER 48 10.721 28.210 6.947 384 1HB SER 48 2HB SER 48 9.591 30.942 6.203 385 2HB SER 48 1HB SER 48 10.951 30.610 7.304 386 HG SER 48 HG SER 48 12.019 29.641 5.492 387 H ALA 49 H ALA 49 8.440 26.871 7.409 388 HA ALA 49 HA ALA 49 7.540 27.947 9.926 389 1HB ALA 49 2HB ALA 49 6.134 29.328 8.407 390 2HB ALA 49 3HB ALA 49 5.512 27.843 7.654 391 3HB ALA 49 1HB ALA 49 5.155 28.188 9.361 392 H VAL 50 H VAL 50 6.443 25.816 7.210 393 HA VAL 50 HA VAL 50 5.430 23.787 8.948 394 HB VAL 50 HB VAL 50 4.781 24.139 6.551 395 1HG1 VAL 50 1HG1 VAL 50 7.250 24.433 5.811 396 2HG1 VAL 50 3HG1 VAL 50 7.330 22.656 5.821 397 3HG1 VAL 50 2HG1 VAL 50 6.181 23.488 4.751 398 1HG2 VAL 50 1HG2 VAL 50 4.303 22.014 7.741 399 2HG2 VAL 50 2HG2 VAL 50 4.613 21.741 6.010 400 3HG2 VAL 50 3HG2 VAL 50 5.873 21.367 7.210 401 H ALA 51 H ALA 51 6.424 22.197 10.052 402 HA ALA 51 HA ALA 51 8.878 20.954 9.211 403 1HB ALA 51 1HB ALA 51 9.000 22.959 11.507 404 2HB ALA 51 3HB ALA 51 10.247 21.733 11.175 405 3HB ALA 51 2HB ALA 51 9.923 23.016 9.987 406 H ARG 52 H ARG 52 7.160 21.892 12.248 407 HA ARG 52 HA ARG 52 6.307 20.646 13.960 408 1HB ARG 52 2HB ARG 52 4.991 19.800 11.871 409 2HB ARG 52 1HB ARG 52 5.977 18.328 12.036 410 1HG ARG 52 2HG ARG 52 5.234 18.244 14.483 411 2HG ARG 52 1HG ARG 52 4.085 19.545 14.097 412 1HD ARG 52 2HD ARG 52 4.222 16.831 12.708 413 2HD ARG 52 1HD ARG 52 3.042 17.275 13.957 414 HE ARG 52 HE ARG 52 3.035 18.062 11.139 415 1HH1 ARG 52 1HH2 ARG 52 1.953 18.932 14.403 416 2HH1 ARG 52 2HH2 ARG 52 0.541 19.798 13.849 417 1HH2 ARG 52 2HH1 ARG 52 1.164 19.201 10.420 418 2HH2 ARG 52 1HH1 ARG 52 0.115 19.989 11.577 419 H SER 53 H SER 53 9.074 20.720 13.897 420 HA SER 53 HA SER 53 10.269 18.104 14.019 421 1HB SER 53 1HB SER 53 11.211 20.717 15.275 422 2HB SER 53 2HB SER 53 12.205 19.292 14.886 423 HG SER 53 HG SER 53 12.348 20.878 13.258 424 H LEU 54 H LEU 54 10.619 16.753 15.757 425 HA LEU 54 HA LEU 54 8.845 16.906 17.983 426 1HB LEU 54 1HB LEU 54 10.068 14.949 18.811 427 2HB LEU 54 2HB LEU 54 9.760 14.795 17.068 428 HG LEU 54 HG LEU 54 12.224 16.077 17.096 429 1HD1 LEU 54 1HD1 LEU 54 12.152 14.058 19.387 430 2HD1 LEU 54 2HD1 LEU 54 13.619 14.802 18.710 431 3HD1 LEU 54 3HD1 LEU 54 12.421 15.810 19.549 432 1HD2 LEU 54 1HD2 LEU 54 11.644 13.081 17.115 433 2HD2 LEU 54 2HD2 LEU 54 11.570 14.153 15.695 434 3HD2 LEU 54 3HD2 LEU 54 13.129 13.843 16.494 435 H LYS 55 H LYS 55 9.426 17.061 20.273 436 HA LYS 55 HA LYS 55 11.398 19.236 20.689 437 1HB LYS 55 2HB LYS 55 9.438 18.129 22.726 438 2HB LYS 55 1HB LYS 55 10.201 19.732 22.682 439 1HG LYS 55 1HG LYS 55 8.071 18.663 20.768 440 2HG LYS 55 2HG LYS 55 7.867 19.939 21.986 441 1HD LYS 55 2HD LYS 55 9.493 21.368 20.786 442 2HD LYS 55 1HD LYS 55 9.733 20.092 19.573 443 1HE LYS 55 1HE LYS 55 7.127 20.208 19.294 444 2HE LYS 55 2HE LYS 55 7.290 21.801 20.067 445 1HZ LYS 55 2HZ LYS 55 8.878 22.367 18.348 446 2HZ LYS 55 1HZ LYS 55 8.656 20.898 17.621 447 3HZ LYS 55 3HZ LYS 55 7.408 21.979 17.706 448 H VAL 56 H VAL 56 10.529 15.956 21.862 449 HA VAL 56 HA VAL 56 13.315 15.417 22.499 450 HB VAL 56 HB VAL 56 12.551 16.631 24.538 451 1HG1 VAL 56 2HG1 VAL 56 10.130 16.041 24.359 452 2HG1 VAL 56 3HG1 VAL 56 10.526 14.360 24.788 453 3HG1 VAL 56 1HG1 VAL 56 10.799 15.666 25.963 454 1HG2 VAL 56 1HG2 VAL 56 14.201 14.744 24.662 455 2HG2 VAL 56 3HG2 VAL 56 13.252 14.947 26.155 456 3HG2 VAL 56 2HG2 VAL 56 12.856 13.636 25.018 No H/Q in entry = 456 Start of MODEL 12 Raw file had 466 H/Q atoms Start of MODEL 12 1 1H MET 1 2H MET 1 1.000 19.394 -5.198 2 2H MET 1 1H MET 1 0.223 18.085 -4.555 3 3H MET 1 3H MET 1 -0.162 19.606 -4.048 4 HA MET 1 HA MET 1 1.105 18.724 -2.353 5 1HB MET 1 1HB MET 1 3.375 17.759 -2.827 6 2HB MET 1 2HB MET 1 2.022 16.805 -3.469 7 1HG MET 1 2HG MET 1 2.823 18.730 -5.463 8 2HG MET 1 1HG MET 1 4.263 17.892 -4.885 9 1HE MET 1 3HE MET 1 4.766 15.411 -5.129 10 2HE MET 1 2HE MET 1 3.324 15.014 -4.164 11 3HE MET 1 1HE MET 1 3.614 14.187 -5.711 12 H ALA 2 H ALA 2 0.921 20.997 -1.967 13 HA ALA 2 HA ALA 2 2.864 22.836 -3.125 14 1HB ALA 2 3HB ALA 2 0.554 23.503 -2.484 15 2HB ALA 2 2HB ALA 2 0.949 23.158 -0.785 16 3HB ALA 2 1HB ALA 2 1.793 24.467 -1.646 17 H THR 3 H THR 3 4.574 21.144 -2.365 18 HA THR 3 HA THR 3 5.597 21.964 0.322 19 HB THR 3 HB THR 3 6.033 19.287 -0.995 20 HG1 THR 3 HG1 THR 3 4.000 20.068 0.827 21 1HG2 THR 3 1HG2 THR 3 7.555 20.014 0.875 22 2HG2 THR 3 3HG2 THR 3 6.129 20.168 1.923 23 3HG2 THR 3 2HG2 THR 3 6.596 18.575 1.285 24 H ILE 4 H ILE 4 6.164 23.438 -1.808 25 HA ILE 4 HA ILE 4 7.962 24.476 -2.748 26 HB ILE 4 HB ILE 4 9.261 22.858 -0.897 27 1HG1 ILE 4 2HG1 ILE 4 10.458 24.817 -2.899 28 2HG1 ILE 4 1HG1 ILE 4 9.627 25.261 -1.390 29 1HG2 ILE 4 1HG2 ILE 4 9.707 21.237 -2.857 30 2HG2 ILE 4 2HG2 ILE 4 10.723 22.521 -3.543 31 3HG2 ILE 4 3HG2 ILE 4 11.131 21.809 -1.968 32 1HD1 ILE 4 1HD1 ILE 4 11.352 23.784 -0.178 33 2HD1 ILE 4 3HD1 ILE 4 12.258 23.771 -1.713 34 3HD1 ILE 4 2HD1 ILE 4 11.959 25.307 -0.870 35 H LYS 5 H LYS 5 7.067 21.194 -3.477 36 HA LYS 5 HA LYS 5 8.447 20.905 -5.959 37 1HB LYS 5 1HB LYS 5 5.897 19.655 -4.851 38 2HB LYS 5 2HB LYS 5 6.741 19.104 -6.315 39 1HG LYS 5 1HG LYS 5 8.823 18.806 -4.910 40 2HG LYS 5 2HG LYS 5 7.850 19.190 -3.470 41 1HD LYS 5 2HD LYS 5 6.347 17.281 -3.980 42 2HD LYS 5 1HD LYS 5 7.328 16.888 -5.412 43 1HE LYS 5 2HE LYS 5 8.376 16.962 -2.543 44 2HE LYS 5 1HE LYS 5 7.893 15.486 -3.405 45 1HZ LYS 5 3HZ LYS 5 9.574 16.011 -5.055 46 2HZ LYS 5 1HZ LYS 5 10.059 17.318 -4.173 47 3HZ LYS 5 2HZ LYS 5 10.225 15.797 -3.554 48 H ASP 6 H ASP 6 4.923 21.446 -5.394 49 HA ASP 6 HA ASP 6 4.428 22.280 -8.093 50 1HB ASP 6 1HB ASP 6 2.874 22.651 -5.500 51 2HB ASP 6 2HB ASP 6 2.255 23.126 -7.093 52 H VAL 7 H VAL 7 5.140 24.012 -5.062 53 HA VAL 7 HA VAL 7 4.573 26.641 -5.868 54 HB VAL 7 HB VAL 7 6.751 25.570 -4.034 55 1HG1 VAL 7 1HG1 VAL 7 5.559 28.356 -4.336 56 2HG1 VAL 7 2HG1 VAL 7 6.587 27.841 -2.979 57 3HG1 VAL 7 3HG1 VAL 7 7.249 27.880 -4.627 58 1HG2 VAL 7 2HG2 VAL 7 4.418 24.893 -3.436 59 2HG2 VAL 7 1HG2 VAL 7 5.130 25.998 -2.243 60 3HG2 VAL 7 3HG2 VAL 7 3.951 26.608 -3.425 61 H ALA 8 H ALA 8 7.581 24.690 -6.290 62 HA ALA 8 HA ALA 8 9.197 26.729 -7.374 63 1HB ALA 8 2HB ALA 8 9.144 23.733 -7.879 64 2HB ALA 8 3HB ALA 8 10.437 24.820 -8.414 65 3HB ALA 8 1HB ALA 8 10.124 24.609 -6.681 66 H LYS 9 H LYS 9 7.003 24.400 -9.045 67 HA LYS 9 HA LYS 9 7.593 25.390 -11.677 68 1HB LYS 9 1HB LYS 9 5.232 23.847 -10.519 69 2HB LYS 9 2HB LYS 9 5.438 24.178 -12.251 70 1HG LYS 9 2HG LYS 9 7.680 22.889 -10.672 71 2HG LYS 9 1HG LYS 9 6.321 21.903 -11.250 72 1HD LYS 9 2HD LYS 9 7.800 23.769 -13.138 73 2HD LYS 9 1HD LYS 9 8.434 22.149 -12.782 74 1HE LYS 9 1HE LYS 9 5.594 22.666 -13.769 75 2HE LYS 9 2HE LYS 9 6.957 22.293 -14.845 76 1HZ LYS 9 1HZ LYS 9 7.240 20.236 -13.648 77 2HZ LYS 9 2HZ LYS 9 5.944 20.577 -12.686 78 3HZ LYS 9 3HZ LYS 9 5.731 20.339 -14.303 79 H ARG 10 H ARG 10 5.091 26.143 -9.239 80 HA ARG 10 HA ARG 10 3.514 27.890 -10.810 81 1HB ARG 10 1HB ARG 10 3.075 26.873 -8.484 82 2HB ARG 10 2HB ARG 10 4.073 28.193 -7.836 83 1HG ARG 10 2HG ARG 10 2.564 29.855 -8.870 84 2HG ARG 10 1HG ARG 10 1.584 28.542 -9.566 85 1HD ARG 10 2HD ARG 10 1.295 27.681 -7.164 86 2HD ARG 10 1HD ARG 10 1.993 29.220 -6.628 87 HE ARG 10 HE ARG 10 0.043 30.345 -7.260 88 1HH1 ARG 10 2HH1 ARG 10 0.046 27.126 -8.730 89 2HH1 ARG 10 1HH1 ARG 10 -1.688 27.069 -8.937 90 1HH2 ARG 10 1HH2 ARG 10 -2.269 30.180 -7.348 91 2HH2 ARG 10 2HH2 ARG 10 -2.993 28.874 -8.268 92 H ALA 11 H ALA 11 6.544 28.366 -8.986 93 HA ALA 11 HA ALA 11 6.558 31.246 -9.316 94 1HB ALA 11 1HB ALA 11 7.682 30.103 -7.434 95 2HB ALA 11 2HB ALA 11 8.778 29.293 -8.579 96 3HB ALA 11 3HB ALA 11 8.834 31.064 -8.396 97 H ASN 12 H ASN 12 8.557 28.555 -10.745 98 HA ASN 12 HA ASN 12 8.510 29.826 -13.340 99 1HB ASN 12 1HB ASN 12 10.103 31.324 -12.266 100 2HB ASN 12 2HB ASN 12 11.058 29.951 -11.679 101 1HD2 ASN 12 1HD2 ASN 12 11.054 30.243 -15.813 102 2HD2 ASN 12 2HD2 ASN 12 9.550 30.199 -14.925 103 H VAL 13 H VAL 13 11.415 28.118 -12.179 104 HA VAL 13 HA VAL 13 10.707 25.906 -14.023 105 HB VAL 13 HB VAL 13 13.218 25.379 -13.717 106 1HG1 VAL 13 2HG1 VAL 13 12.320 28.016 -14.949 107 2HG1 VAL 13 1HG1 VAL 13 13.847 27.180 -15.312 108 3HG1 VAL 13 3HG1 VAL 13 12.295 26.420 -15.735 109 1HG2 VAL 13 2HG2 VAL 13 13.349 26.882 -11.617 110 2HG2 VAL 13 3HG2 VAL 13 14.641 27.066 -12.824 111 3HG2 VAL 13 1HG2 VAL 13 13.322 28.254 -12.746 112 H SER 14 H SER 14 13.156 24.886 -11.936 113 HA SER 14 HA SER 14 11.211 23.167 -10.483 114 1HB SER 14 1HB SER 14 13.043 21.556 -10.353 115 2HB SER 14 2HB SER 14 12.823 22.070 -12.041 116 HG SER 14 HG SER 14 15.014 22.114 -11.442 117 H THR 15 H THR 15 12.608 22.218 -8.435 118 HA THR 15 HA THR 15 12.431 24.209 -6.474 119 HB THR 15 HB THR 15 13.596 22.549 -5.034 120 HG1 THR 15 HG1 THR 15 15.085 21.758 -6.508 121 1HG2 THR 15 3HG2 THR 15 11.139 22.359 -5.744 122 2HG2 THR 15 2HG2 THR 15 11.668 21.152 -6.937 123 3HG2 THR 15 1HG2 THR 15 11.903 20.847 -5.200 124 H THR 16 H THR 16 15.092 23.470 -8.662 125 HA THR 16 HA THR 16 17.295 24.364 -7.202 126 HB THR 16 HB THR 16 17.304 23.337 -9.502 127 HG1 THR 16 HG1 THR 16 19.084 24.610 -10.159 128 1HG2 THR 16 3HG2 THR 16 15.526 24.981 -10.395 129 2HG2 THR 16 2HG2 THR 16 16.847 26.167 -10.520 130 3HG2 THR 16 1HG2 THR 16 16.916 24.655 -11.452 131 H THR 17 H THR 17 14.890 26.337 -9.052 132 HA THR 17 HA THR 17 16.220 28.830 -8.594 133 HB THR 17 HB THR 17 13.419 27.984 -9.380 134 HG1 THR 17 HG1 THR 17 15.280 28.023 -10.816 135 1HG2 THR 17 2HG2 THR 17 14.425 30.800 -8.776 136 2HG2 THR 17 1HG2 THR 17 13.003 30.460 -9.791 137 3HG2 THR 17 3HG2 THR 17 13.005 29.984 -8.079 138 H VAL 18 H VAL 18 13.520 27.182 -6.835 139 HA VAL 18 HA VAL 18 13.087 29.240 -4.944 140 HB VAL 18 HB VAL 18 12.779 26.223 -4.589 141 1HG1 VAL 18 1HG1 VAL 18 11.660 28.642 -3.108 142 2HG1 VAL 18 3HG1 VAL 18 10.977 27.008 -2.962 143 3HG1 VAL 18 2HG1 VAL 18 12.646 27.318 -2.442 144 1HG2 VAL 18 2HG2 VAL 18 10.877 28.373 -5.628 145 2HG2 VAL 18 3HG2 VAL 18 11.540 27.007 -6.553 146 3HG2 VAL 18 1HG2 VAL 18 10.396 26.709 -5.226 147 H SER 19 H SER 19 15.307 26.414 -4.884 148 HA SER 19 HA SER 19 16.339 26.841 -2.282 149 1HB SER 19 1HB SER 19 17.654 25.619 -4.747 150 2HB SER 19 2HB SER 19 18.231 25.444 -3.070 151 HG SER 19 HG SER 19 16.886 23.700 -3.784 152 H HIS 20 H HIS 20 17.447 28.038 -5.513 153 HA HIS 20 HA HIS 20 19.782 29.348 -4.597 154 1HB HIS 20 1HB HIS 20 17.893 29.906 -6.911 155 2HB HIS 20 2HB HIS 20 19.393 30.813 -6.655 156 HD1 HIS 20 HD1 HIS 20 19.847 29.653 -9.164 157 HD2 HIS 20 HD2 HIS 20 20.039 27.181 -5.799 158 HE1 HIS 20 HE1 HIS 20 21.128 27.555 -9.820 159 H VAL 21 H VAL 21 16.379 30.464 -4.774 160 HA VAL 21 HA VAL 21 16.930 33.178 -4.047 161 HB VAL 21 HB VAL 21 14.452 31.418 -3.942 162 1HG1 VAL 21 3HG1 VAL 21 14.786 34.346 -3.164 163 2HG1 VAL 21 2HG1 VAL 21 13.219 33.625 -3.602 164 3HG1 VAL 21 1HG1 VAL 21 14.103 33.031 -2.179 165 1HG2 VAL 21 2HG2 VAL 21 15.395 32.137 -6.159 166 2HG2 VAL 21 3HG2 VAL 21 13.774 32.794 -5.841 167 3HG2 VAL 21 1HG2 VAL 21 15.207 33.829 -5.647 168 H ILE 22 H ILE 22 15.660 30.415 -2.060 169 HA ILE 22 HA ILE 22 15.669 31.901 0.381 170 HB ILE 22 HB ILE 22 15.796 28.893 -0.127 171 1HG1 ILE 22 2HG1 ILE 22 13.412 30.671 0.572 172 2HG1 ILE 22 1HG1 ILE 22 13.823 30.205 -1.091 173 1HG2 ILE 22 2HG2 ILE 22 15.060 30.489 2.376 174 2HG2 ILE 22 3HG2 ILE 22 14.902 28.726 2.196 175 3HG2 ILE 22 1HG2 ILE 22 16.510 29.476 2.173 176 1HD1 ILE 22 2HD1 ILE 22 13.739 27.774 -0.307 177 2HD1 ILE 22 3HD1 ILE 22 13.025 28.378 1.206 178 3HD1 ILE 22 1HD1 ILE 22 12.178 28.629 -0.338 179 H ASN 23 H ASN 23 17.986 29.445 -0.892 180 HA ASN 23 HA ASN 23 19.836 29.640 1.255 181 1HB ASN 23 1HB ASN 23 19.654 27.814 -0.491 182 2HB ASN 23 2HB ASN 23 20.417 28.927 -1.644 183 1HD2 ASN 23 1HD2 ASN 23 22.629 26.968 1.203 184 2HD2 ASN 23 2HD2 ASN 23 20.888 26.812 1.102 185 H LYS 24 H LYS 24 19.351 31.575 -1.676 186 HA LYS 24 HA LYS 24 20.198 33.603 -2.290 187 1HB LYS 24 2HB LYS 24 20.106 33.956 0.297 188 2HB LYS 24 1HB LYS 24 21.870 33.739 0.234 189 1HG LYS 24 2HG LYS 24 21.966 35.543 -1.526 190 2HG LYS 24 1HG LYS 24 20.225 35.814 -1.273 191 1HD LYS 24 1HD LYS 24 20.644 36.324 1.116 192 2HD LYS 24 2HD LYS 24 22.379 36.007 0.886 193 1HE LYS 24 2HE LYS 24 22.075 38.396 0.791 194 2HE LYS 24 1HE LYS 24 22.401 37.838 -0.865 195 1HZ LYS 24 1HZ LYS 24 19.735 38.382 0.249 196 2HZ LYS 24 3HZ LYS 24 20.578 39.394 -0.744 197 3HZ LYS 24 2HZ LYS 24 20.068 37.928 -1.302 198 H THR 25 H THR 25 21.276 31.478 -3.501 199 HA THR 25 HA THR 25 24.166 31.337 -3.204 200 HB THR 25 HB THR 25 23.961 30.011 -5.364 201 HG1 THR 25 HG1 THR 25 21.819 29.528 -5.987 202 1HG2 THR 25 1HG2 THR 25 23.852 28.951 -3.117 203 2HG2 THR 25 3HG2 THR 25 22.094 29.216 -3.088 204 3HG2 THR 25 2HG2 THR 25 22.806 28.116 -4.288 205 H ARG 26 H ARG 26 22.077 32.364 -5.958 206 HA ARG 26 HA ARG 26 24.034 34.546 -6.531 207 1HB ARG 26 2HB ARG 26 24.133 32.448 -8.066 208 2HB ARG 26 1HB ARG 26 22.554 32.997 -8.679 209 1HG ARG 26 1HG ARG 26 23.678 35.293 -9.053 210 2HG ARG 26 2HG ARG 26 25.224 34.460 -8.767 211 1HD ARG 26 2HD ARG 26 24.922 34.414 -11.133 212 2HD ARG 26 1HD ARG 26 24.486 32.787 -10.574 213 HE ARG 26 HE ARG 26 22.312 33.147 -11.277 214 1HH1 ARG 26 1HH2 ARG 26 24.020 36.250 -11.067 215 2HH1 ARG 26 2HH2 ARG 26 22.706 37.173 -11.757 216 1HH2 ARG 26 1HH1 ARG 26 20.604 34.372 -12.236 217 2HH2 ARG 26 2HH1 ARG 26 20.766 36.101 -12.433 218 H PHE 27 H PHE 27 23.108 36.518 -6.871 219 HA PHE 27 HA PHE 27 20.355 36.911 -6.230 220 1HB PHE 27 1HB PHE 27 20.788 39.242 -6.805 221 2HB PHE 27 2HB PHE 27 22.124 38.588 -5.846 222 HD1 PHE 27 HD1 PHE 27 24.343 38.228 -6.841 223 HD2 PHE 27 HD2 PHE 27 21.087 39.834 -9.166 224 HE1 PHE 27 HE1 PHE 27 25.947 38.941 -8.599 225 HE2 PHE 27 HE2 PHE 27 22.694 40.546 -10.920 226 HZ PHE 27 HZ PHE 27 25.123 40.098 -10.638 227 H VAL 28 H VAL 28 18.580 37.360 -7.520 228 HA VAL 28 HA VAL 28 18.897 36.725 -10.419 229 HB VAL 28 HB VAL 28 16.482 36.082 -10.300 230 1HG1 VAL 28 3HG1 VAL 28 18.330 34.413 -10.048 231 2HG1 VAL 28 1HG1 VAL 28 18.256 34.631 -8.284 232 3HG1 VAL 28 2HG1 VAL 28 16.862 33.949 -9.155 233 1HG2 VAL 28 1HG2 VAL 28 15.845 37.455 -8.336 234 2HG2 VAL 28 3HG2 VAL 28 15.460 35.738 -8.075 235 3HG2 VAL 28 2HG2 VAL 28 16.885 36.453 -7.296 236 H ALA 29 H ALA 29 17.066 37.802 -11.764 237 HA ALA 29 HA ALA 29 17.366 40.674 -11.356 238 1HB ALA 29 1HB ALA 29 17.576 39.611 -13.579 239 2HB ALA 29 3HB ALA 29 15.879 39.079 -13.485 240 3HB ALA 29 2HB ALA 29 16.266 40.816 -13.554 241 H GLU 30 H GLU 30 15.988 39.841 -9.174 242 HA GLU 30 HA GLU 30 14.179 40.324 -7.897 243 1HB GLU 30 1HB GLU 30 13.494 42.123 -10.253 244 2HB GLU 30 2HB GLU 30 12.560 42.087 -8.746 245 1HG GLU 30 2HG GLU 30 15.546 42.674 -8.949 246 2HG GLU 30 1HG GLU 30 14.272 43.893 -8.750 247 H GLU 31 H GLU 31 12.668 40.238 -11.177 248 HA GLU 31 HA GLU 31 10.184 39.378 -10.600 249 1HB GLU 31 1HB GLU 31 11.980 38.371 -12.848 250 2HB GLU 31 2HB GLU 31 10.212 38.183 -12.809 251 1HG GLU 31 1HG GLU 31 11.719 40.839 -12.748 252 2HG GLU 31 2HG GLU 31 10.890 40.151 -14.156 253 H THR 32 H THR 32 12.928 37.087 -11.070 254 HA THR 32 HA THR 32 11.406 34.745 -10.605 255 HB THR 32 HB THR 32 14.351 35.107 -9.956 256 HG1 THR 32 HG1 THR 32 14.548 34.539 -12.233 257 1HG2 THR 32 2HG2 THR 32 13.313 32.926 -9.385 258 2HG2 THR 32 3HG2 THR 32 12.714 32.780 -11.055 259 3HG2 THR 32 1HG2 THR 32 14.464 32.762 -10.732 260 H ARG 33 H ARG 33 13.487 36.613 -8.308 261 HA ARG 33 HA ARG 33 13.002 34.952 -6.059 262 1HB ARG 33 1HB ARG 33 14.853 36.409 -5.957 263 2HB ARG 33 2HB ARG 33 13.889 37.825 -6.438 264 1HG ARG 33 2HG ARG 33 12.864 37.996 -4.312 265 2HG ARG 33 1HG ARG 33 13.276 36.322 -3.882 266 1HD ARG 33 1HD ARG 33 14.661 38.361 -2.874 267 2HD ARG 33 2HD ARG 33 15.459 36.841 -3.324 268 HE ARG 33 HE ARG 33 16.646 37.974 -4.933 269 1HH1 ARG 33 1HH2 ARG 33 13.723 39.836 -4.174 270 2HH1 ARG 33 2HH2 ARG 33 14.143 41.174 -5.228 271 1HH2 ARG 33 1HH1 ARG 33 17.246 39.797 -6.202 272 2HH2 ARG 33 2HH1 ARG 33 16.253 41.241 -6.193 273 H ASN 34 H ASN 34 11.367 37.975 -7.143 274 HA ASN 34 HA ASN 34 9.558 38.141 -4.958 275 1HB ASN 34 1HB ASN 34 9.514 39.172 -7.813 276 2HB ASN 34 2HB ASN 34 8.185 39.486 -6.679 277 1HD2 ASN 34 1HD2 ASN 34 11.846 41.379 -6.230 278 2HD2 ASN 34 2HD2 ASN 34 11.688 39.949 -7.231 279 H ALA 35 H ALA 35 9.361 36.474 -8.138 280 HA ALA 35 HA ALA 35 6.650 35.660 -7.942 281 1HB ALA 35 2HB ALA 35 9.013 34.321 -9.324 282 2HB ALA 35 1HB ALA 35 7.300 33.945 -9.616 283 3HB ALA 35 3HB ALA 35 7.940 35.554 -10.028 284 H VAL 36 H VAL 36 9.691 34.143 -6.744 285 HA VAL 36 HA VAL 36 8.469 31.713 -5.866 286 HB VAL 36 HB VAL 36 11.010 33.195 -5.102 287 1HG1 VAL 36 2HG1 VAL 36 9.929 30.551 -4.036 288 2HG1 VAL 36 1HG1 VAL 36 11.637 31.038 -3.921 289 3HG1 VAL 36 3HG1 VAL 36 10.385 31.990 -3.091 290 1HG2 VAL 36 1HG2 VAL 36 10.866 32.107 -7.342 291 2HG2 VAL 36 2HG2 VAL 36 12.059 31.309 -6.294 292 3HG2 VAL 36 3HG2 VAL 36 10.466 30.567 -6.552 293 H TRP 37 H TRP 37 9.344 34.730 -4.049 294 HA TRP 37 HA TRP 37 8.242 33.886 -1.580 295 1HB TRP 37 1HB TRP 37 8.614 36.654 -2.756 296 2HB TRP 37 2HB TRP 37 8.173 36.343 -1.074 297 HD1 TRP 37 HD1 TRP 37 10.988 37.459 -2.712 298 HE1 TRP 37 HE1 TRP 37 13.239 36.732 -1.694 299 HE3 TRP 37 HE3 TRP 37 9.365 33.536 0.170 300 HZ2 TRP 37 HZ2 TRP 37 14.198 34.722 0.087 301 HZ3 TRP 37 HZ3 TRP 37 10.994 32.238 1.508 302 HH2 TRP 37 HH2 TRP 37 13.404 32.818 1.460 303 H ALA 38 H ALA 38 6.729 35.381 -4.439 304 HA ALA 38 HA ALA 38 4.231 35.984 -3.132 305 1HB ALA 38 2HB ALA 38 4.924 35.556 -6.070 306 2HB ALA 38 3HB ALA 38 3.403 36.251 -5.457 307 3HB ALA 38 1HB ALA 38 4.943 37.107 -5.198 308 H ALA 39 H ALA 39 5.180 33.383 -5.464 309 HA ALA 39 HA ALA 39 2.830 31.905 -5.463 310 1HB ALA 39 3HB ALA 39 5.715 30.933 -5.580 311 2HB ALA 39 2HB ALA 39 4.295 29.979 -6.067 312 3HB ALA 39 1HB ALA 39 4.715 31.462 -6.957 313 H ILE 40 H ILE 40 5.572 31.696 -3.153 314 HA ILE 40 HA ILE 40 4.805 29.458 -1.678 315 HB ILE 40 HB ILE 40 6.325 32.002 -1.092 316 1HG1 ILE 40 1HG1 ILE 40 7.123 29.065 -0.878 317 2HG1 ILE 40 2HG1 ILE 40 7.211 29.984 -2.398 318 1HG2 ILE 40 1HG2 ILE 40 5.671 29.839 0.957 319 2HG2 ILE 40 3HG2 ILE 40 6.901 31.103 1.170 320 3HG2 ILE 40 2HG2 ILE 40 5.189 31.547 1.043 321 1HD1 ILE 40 1HD1 ILE 40 8.660 31.678 -1.195 322 2HD1 ILE 40 2HD1 ILE 40 8.710 30.563 0.190 323 3HD1 ILE 40 3HD1 ILE 40 9.395 30.070 -1.374 324 H LYS 41 H LYS 41 3.598 32.839 -1.382 325 HA LYS 41 HA LYS 41 1.847 32.006 0.869 326 1HB LYS 41 1HB LYS 41 2.338 34.765 -0.321 327 2HB LYS 41 2HB LYS 41 1.522 34.391 1.213 328 1HG LYS 41 1HG LYS 41 3.647 33.345 2.042 329 2HG LYS 41 2HG LYS 41 4.445 33.846 0.533 330 1HD LYS 41 2HD LYS 41 3.596 36.241 1.127 331 2HD LYS 41 1HD LYS 41 3.329 35.582 2.758 332 1HE LYS 41 2HE LYS 41 5.526 36.485 2.831 333 2HE LYS 41 1HE LYS 41 5.767 34.736 2.631 334 1HZ LYS 41 2HZ LYS 41 5.995 35.156 0.248 335 2HZ LYS 41 1HZ LYS 41 5.899 36.781 0.525 336 3HZ LYS 41 3HZ LYS 41 7.159 35.915 1.143 337 H GLU 42 H GLU 42 1.728 32.642 -2.563 338 HA GLU 42 HA GLU 42 -1.027 33.520 -2.648 339 1HB GLU 42 1HB GLU 42 0.673 34.047 -4.397 340 2HB GLU 42 2HB GLU 42 0.737 32.324 -4.830 341 1HG GLU 42 2HG GLU 42 -2.012 33.419 -4.739 342 2HG GLU 42 1HG GLU 42 -0.974 34.210 -5.943 343 H LEU 43 H LEU 43 0.690 30.435 -3.362 344 HA LEU 43 HA LEU 43 -1.818 28.986 -3.636 345 1HB LEU 43 1HB LEU 43 0.214 28.387 -4.920 346 2HB LEU 43 2HB LEU 43 1.079 28.042 -3.414 347 HG LEU 43 HG LEU 43 -0.666 26.278 -2.896 348 1HD1 LEU 43 2HD1 LEU 43 -1.562 27.008 -5.716 349 2HD1 LEU 43 3HD1 LEU 43 -2.019 25.496 -4.898 350 3HD1 LEU 43 1HD1 LEU 43 -2.536 27.060 -4.228 351 1HD2 LEU 43 1HD2 LEU 43 0.823 25.991 -5.539 352 2HD2 LEU 43 3HD2 LEU 43 1.503 25.692 -3.923 353 3HD2 LEU 43 2HD2 LEU 43 0.206 24.649 -4.551 354 H HIS 44 H HIS 44 0.809 27.768 -1.606 355 HA HIS 44 HA HIS 44 0.123 28.391 0.958 356 1HB HIS 44 1HB HIS 44 -1.232 26.314 1.623 357 2HB HIS 44 2HB HIS 44 -2.104 27.691 0.945 358 HD1 HIS 44 HD1 HIS 44 -3.504 27.297 -1.155 359 HD2 HIS 44 HD2 HIS 44 -0.999 24.070 -0.262 360 HE1 HIS 44 HE1 HIS 44 -4.132 25.374 -2.701 361 H TYR 45 H TYR 45 2.420 28.033 0.573 362 HA TYR 45 HA TYR 45 3.475 25.388 0.123 363 1HB TYR 45 1HB TYR 45 4.810 27.308 -0.423 364 2HB TYR 45 2HB TYR 45 4.623 27.978 1.203 365 HD1 TYR 45 HD1 TYR 45 5.650 24.553 -0.041 366 HD2 TYR 45 HD2 TYR 45 6.685 28.044 2.267 367 HE1 TYR 45 HE1 TYR 45 7.751 23.456 0.693 368 HE2 TYR 45 HE2 TYR 45 8.792 26.944 2.981 369 HH TYR 45 HH TYR 45 9.686 23.654 1.891 370 H SER 46 H SER 46 4.028 23.799 1.556 371 HA SER 46 HA SER 46 3.555 24.338 4.458 372 1HB SER 46 2HB SER 46 3.031 21.858 4.543 373 2HB SER 46 1HB SER 46 1.853 22.852 3.654 374 HG SER 46 HG SER 46 2.397 21.011 2.462 375 HA PRO 47 HA PRO 47 7.987 23.278 4.117 376 1HB PRO 47 2HB PRO 47 8.648 24.626 6.510 377 2HB PRO 47 1HB PRO 47 8.761 25.294 4.862 378 1HG PRO 47 2HG PRO 47 6.800 25.896 6.984 379 2HG PRO 47 1HG PRO 47 7.151 26.795 5.479 380 1HD PRO 47 2HD PRO 47 4.914 25.068 6.014 381 2HD PRO 47 1HD PRO 47 5.324 25.878 4.473 382 H SER 48 H SER 48 6.862 21.110 4.589 383 HA SER 48 HA SER 48 6.369 20.198 7.223 384 1HB SER 48 2HB SER 48 7.349 18.602 4.819 385 2HB SER 48 1HB SER 48 6.468 17.971 6.232 386 HG SER 48 HG SER 48 5.106 18.408 4.415 387 H ALA 49 H ALA 49 9.367 20.406 5.303 388 HA ALA 49 HA ALA 49 11.039 18.763 6.858 389 1HB ALA 49 1HB ALA 49 11.683 21.332 5.348 390 2HB ALA 49 3HB ALA 49 12.873 20.123 5.889 391 3HB ALA 49 2HB ALA 49 11.659 19.687 4.663 392 H VAL 50 H VAL 50 10.038 22.177 7.307 393 HA VAL 50 HA VAL 50 11.258 22.081 10.031 394 HB VAL 50 HB VAL 50 11.157 24.555 8.251 395 1HG1 VAL 50 3HG1 VAL 50 12.675 23.872 10.814 396 2HG1 VAL 50 1HG1 VAL 50 12.787 25.407 9.921 397 3HG1 VAL 50 2HG1 VAL 50 11.260 24.943 10.704 398 1HG2 VAL 50 1HG2 VAL 50 13.411 22.552 8.714 399 2HG2 VAL 50 2HG2 VAL 50 12.664 22.994 7.159 400 3HG2 VAL 50 3HG2 VAL 50 13.655 24.180 8.037 401 H ALA 51 H ALA 51 8.893 21.225 10.202 402 HA ALA 51 HA ALA 51 6.781 23.205 10.014 403 1HB ALA 51 3HB ALA 51 6.932 20.481 11.379 404 2HB ALA 51 1HB ALA 51 5.446 21.443 11.172 405 3HB ALA 51 2HB ALA 51 6.308 20.818 9.746 406 H ARG 52 H ARG 52 8.171 21.436 12.852 407 HA ARG 52 HA ARG 52 8.536 23.853 14.370 408 1HB ARG 52 2HB ARG 52 5.935 23.223 14.335 409 2HB ARG 52 1HB ARG 52 6.430 22.058 15.579 410 1HG ARG 52 2HG ARG 52 7.474 23.920 16.880 411 2HG ARG 52 1HG ARG 52 6.965 25.071 15.625 412 1HD ARG 52 1HD ARG 52 5.058 23.287 17.197 413 2HD ARG 52 2HD ARG 52 5.420 24.978 17.612 414 HE ARG 52 HE ARG 52 4.649 24.964 14.906 415 1HH1 ARG 52 1HH2 ARG 52 3.249 24.181 18.065 416 2HH1 ARG 52 2HH2 ARG 52 1.612 24.557 17.584 417 1HH2 ARG 52 1HH1 ARG 52 2.491 25.501 14.293 418 2HH2 ARG 52 2HH1 ARG 52 1.181 25.322 15.435 419 H SER 53 H SER 53 7.914 22.071 16.859 420 HA SER 53 HA SER 53 10.488 20.586 16.760 421 1HB SER 53 2HB SER 53 10.275 22.345 18.482 422 2HB SER 53 1HB SER 53 8.815 21.552 19.118 423 HG SER 53 HG SER 53 10.733 20.964 20.251 424 H LEU 54 H LEU 54 7.111 20.324 18.012 425 HA LEU 54 HA LEU 54 7.424 17.389 18.164 426 1HB LEU 54 2HB LEU 54 5.281 17.469 19.395 427 2HB LEU 54 1HB LEU 54 6.497 18.535 20.128 428 HG LEU 54 HG LEU 54 4.809 19.858 18.066 429 1HD1 LEU 54 2HD1 LEU 54 3.168 18.290 19.151 430 2HD1 LEU 54 1HD1 LEU 54 3.589 18.998 20.725 431 3HD1 LEU 54 3HD1 LEU 54 2.816 20.003 19.476 432 1HD2 LEU 54 1HD2 LEU 54 6.425 21.035 19.577 433 2HD2 LEU 54 3HD2 LEU 54 4.762 21.625 19.775 434 3HD2 LEU 54 2HD2 LEU 54 5.460 20.513 20.976 435 H LYS 55 H LYS 55 4.887 16.477 17.683 436 HA LYS 55 HA LYS 55 4.838 16.413 14.816 437 1HB LYS 55 2HB LYS 55 4.187 14.557 16.397 438 2HB LYS 55 1HB LYS 55 2.715 15.465 16.787 439 1HG LYS 55 1HG LYS 55 2.932 15.361 13.917 440 2HG LYS 55 2HG LYS 55 3.232 13.722 14.535 441 1HD LYS 55 1HD LYS 55 0.843 13.955 14.168 442 2HD LYS 55 2HD LYS 55 1.123 13.936 15.925 443 1HE LYS 55 1HE LYS 55 1.009 16.385 15.987 444 2HE LYS 55 2HE LYS 55 0.822 16.451 14.226 445 1HZ LYS 55 3HZ LYS 55 -1.061 15.143 16.052 446 2HZ LYS 55 1HZ LYS 55 -1.233 16.682 15.474 447 3HZ LYS 55 2HZ LYS 55 -1.258 15.395 14.434 448 H VAL 56 H VAL 56 2.894 18.131 17.286 449 HA VAL 56 HA VAL 56 1.445 19.886 17.160 450 HB VAL 56 HB VAL 56 2.339 20.205 14.257 451 1HG1 VAL 56 1HG1 VAL 56 1.051 22.122 16.250 452 2HG1 VAL 56 3HG1 VAL 56 1.612 22.549 14.618 453 3HG1 VAL 56 2HG1 VAL 56 0.261 21.414 14.823 454 1HG2 VAL 56 1HG2 VAL 56 3.423 21.377 16.854 455 2HG2 VAL 56 2HG2 VAL 56 4.282 20.289 15.742 456 3HG2 VAL 56 3HG2 VAL 56 3.871 21.938 15.226 No H/Q in entry = 456 Start of MODEL 13 Raw file had 466 H/Q atoms Start of MODEL 13 1 1H MET 1 2H MET 1 -0.593 22.007 1.608 2 2H MET 1 3H MET 1 -1.544 23.190 2.253 3 3H MET 1 1H MET 1 -0.538 23.528 0.987 4 HA MET 1 HA MET 1 0.433 24.420 2.892 5 1HB MET 1 2HB MET 1 0.829 23.217 4.897 6 2HB MET 1 1HB MET 1 -0.852 22.873 4.451 7 1HG MET 1 1HG MET 1 1.483 21.041 3.757 8 2HG MET 1 2HG MET 1 0.528 20.883 5.232 9 1HE MET 1 1HE MET 1 0.298 18.318 4.463 10 2HE MET 1 2HE MET 1 -0.448 17.820 2.927 11 3HE MET 1 3HE MET 1 1.121 18.661 2.922 12 H ALA 2 H ALA 2 0.989 21.593 0.922 13 HA ALA 2 HA ALA 2 3.670 20.987 1.445 14 1HB ALA 2 1HB ALA 2 2.106 20.998 -1.170 15 2HB ALA 2 3HB ALA 2 3.711 20.255 -0.965 16 3HB ALA 2 2HB ALA 2 2.319 19.636 -0.045 17 H THR 3 H THR 3 2.792 22.853 -1.509 18 HA THR 3 HA THR 3 3.724 24.679 -2.490 19 HB THR 3 HB THR 3 4.860 25.445 0.218 20 HG1 THR 3 HG1 THR 3 2.814 26.122 0.756 21 1HG2 THR 3 2HG2 THR 3 3.754 26.942 -2.186 22 2HG2 THR 3 3HG2 THR 3 4.029 27.712 -0.608 23 3HG2 THR 3 1HG2 THR 3 5.399 27.028 -1.509 24 H ILE 4 H ILE 4 5.875 25.792 -2.954 25 HA ILE 4 HA ILE 4 8.078 25.759 -3.506 26 HB ILE 4 HB ILE 4 8.129 24.384 -1.044 27 1HG1 ILE 4 2HG1 ILE 4 9.475 26.360 -1.793 28 2HG1 ILE 4 1HG1 ILE 4 10.436 25.113 -0.971 29 1HG2 ILE 4 2HG2 ILE 4 9.702 22.852 -3.169 30 2HG2 ILE 4 3HG2 ILE 4 9.956 22.703 -1.418 31 3HG2 ILE 4 1HG2 ILE 4 8.409 22.215 -2.134 32 1HD1 ILE 4 2HD1 ILE 4 10.206 25.349 -4.003 33 2HD1 ILE 4 1HD1 ILE 4 11.529 26.042 -3.042 34 3HD1 ILE 4 3HD1 ILE 4 11.296 24.282 -3.089 35 H LYS 5 H LYS 5 6.398 22.640 -3.380 36 HA LYS 5 HA LYS 5 7.788 21.459 -5.608 37 1HB LYS 5 1HB LYS 5 5.090 20.935 -4.280 38 2HB LYS 5 2HB LYS 5 5.769 19.923 -5.570 39 1HG LYS 5 1HG LYS 5 7.783 19.503 -4.159 40 2HG LYS 5 2HG LYS 5 7.064 20.496 -2.869 41 1HD LYS 5 2HD LYS 5 5.106 18.940 -2.796 42 2HD LYS 5 1HD LYS 5 5.888 17.933 -4.037 43 1HE LYS 5 2HE LYS 5 6.364 16.950 -1.875 44 2HE LYS 5 1HE LYS 5 7.865 17.674 -2.491 45 1HZ LYS 5 1HZ LYS 5 6.044 18.932 -0.556 46 2HZ LYS 5 2HZ LYS 5 7.469 18.187 -0.183 47 3HZ LYS 5 3HZ LYS 5 7.469 19.560 -1.096 48 H ASP 6 H ASP 6 4.450 22.736 -5.234 49 HA ASP 6 HA ASP 6 3.919 22.895 -8.037 50 1HB ASP 6 1HB ASP 6 2.723 24.158 -5.550 51 2HB ASP 6 2HB ASP 6 2.131 24.578 -7.173 52 H VAL 7 H VAL 7 4.872 25.371 -5.616 53 HA VAL 7 HA VAL 7 4.837 27.655 -7.140 54 HB VAL 7 HB VAL 7 6.840 26.771 -5.026 55 1HG1 VAL 7 2HG1 VAL 7 6.304 29.509 -6.249 56 2HG1 VAL 7 1HG1 VAL 7 7.157 29.268 -4.703 57 3HG1 VAL 7 3HG1 VAL 7 7.847 28.625 -6.210 58 1HG2 VAL 7 3HG2 VAL 7 4.270 28.407 -4.953 59 2HG2 VAL 7 1HG2 VAL 7 4.527 26.797 -4.248 60 3HG2 VAL 7 2HG2 VAL 7 5.376 28.208 -3.576 61 H ALA 8 H ALA 8 7.559 25.283 -6.994 62 HA ALA 8 HA ALA 8 9.393 26.733 -8.533 63 1HB ALA 8 3HB ALA 8 8.905 23.733 -8.350 64 2HB ALA 8 2HB ALA 8 10.344 24.476 -9.087 65 3HB ALA 8 1HB ALA 8 10.013 24.707 -7.355 66 H LYS 9 H LYS 9 7.222 24.124 -9.807 67 HA LYS 9 HA LYS 9 7.910 24.740 -12.528 68 1HB LYS 9 1HB LYS 9 5.685 23.114 -11.238 69 2HB LYS 9 2HB LYS 9 5.904 23.226 -12.999 70 1HG LYS 9 2HG LYS 9 8.250 22.477 -11.230 71 2HG LYS 9 1HG LYS 9 7.044 21.246 -11.668 72 1HD LYS 9 2HD LYS 9 8.277 22.996 -13.816 73 2HD LYS 9 1HD LYS 9 9.158 21.579 -13.198 74 1HE LYS 9 1HE LYS 9 7.244 20.122 -13.752 75 2HE LYS 9 2HE LYS 9 6.327 21.525 -14.338 76 1HZ LYS 9 1HZ LYS 9 8.863 20.559 -15.461 77 2HZ LYS 9 3HZ LYS 9 7.369 20.325 -16.118 78 3HZ LYS 9 2HZ LYS 9 7.992 21.849 -16.010 79 H ARG 10 H ARG 10 5.090 25.556 -10.466 80 HA ARG 10 HA ARG 10 3.487 26.743 -12.448 81 1HB ARG 10 1HB ARG 10 3.048 26.134 -9.924 82 2HB ARG 10 2HB ARG 10 3.603 27.790 -9.613 83 1HG ARG 10 1HG ARG 10 1.264 28.030 -9.852 84 2HG ARG 10 2HG ARG 10 1.884 28.478 -11.458 85 1HD ARG 10 1HD ARG 10 -0.050 26.952 -11.651 86 2HD ARG 10 2HD ARG 10 1.423 26.183 -12.279 87 HE ARG 10 HE ARG 10 1.100 25.514 -9.512 88 1HH1 ARG 10 1HH2 ARG 10 -0.419 24.943 -12.658 89 2HH1 ARG 10 2HH2 ARG 10 -0.943 23.322 -12.268 90 1HH2 ARG 10 2HH1 ARG 10 0.473 23.323 -9.021 91 2HH2 ARG 10 1HH1 ARG 10 -0.490 22.428 -10.180 92 H ALA 11 H ALA 11 6.145 28.133 -10.459 93 HA ALA 11 HA ALA 11 5.766 30.751 -11.816 94 1HB ALA 11 3HB ALA 11 5.997 30.599 -9.310 95 2HB ALA 11 2HB ALA 11 7.653 29.995 -9.553 96 3HB ALA 11 1HB ALA 11 7.215 31.631 -10.093 97 H ASN 12 H ASN 12 7.113 28.018 -12.814 98 HA ASN 12 HA ASN 12 8.651 27.559 -14.401 99 1HB ASN 12 1HB ASN 12 8.234 29.952 -15.186 100 2HB ASN 12 2HB ASN 12 9.668 30.416 -14.245 101 1HD2 ASN 12 1HD2 ASN 12 11.815 29.616 -16.887 102 2HD2 ASN 12 2HD2 ASN 12 11.392 30.667 -15.553 103 H VAL 13 H VAL 13 10.764 26.930 -14.516 104 HA VAL 13 HA VAL 13 12.878 26.400 -13.873 105 HB VAL 13 HB VAL 13 14.178 27.543 -12.323 106 1HG1 VAL 13 1HG1 VAL 13 13.266 28.934 -14.246 107 2HG1 VAL 13 3HG1 VAL 13 12.154 29.681 -13.077 108 3HG1 VAL 13 2HG1 VAL 13 13.907 29.847 -12.862 109 1HG2 VAL 13 1HG2 VAL 13 11.920 27.491 -10.602 110 2HG2 VAL 13 3HG2 VAL 13 13.549 28.082 -10.241 111 3HG2 VAL 13 2HG2 VAL 13 12.321 29.208 -10.841 112 H SER 14 H SER 14 14.037 25.347 -11.822 113 HA SER 14 HA SER 14 12.089 23.305 -10.913 114 1HB SER 14 2HB SER 14 14.163 22.667 -12.179 115 2HB SER 14 1HB SER 14 15.134 23.305 -10.832 116 HG SER 14 HG SER 14 14.699 21.020 -10.716 117 H THR 15 H THR 15 13.044 22.268 -8.699 118 HA THR 15 HA THR 15 12.389 24.201 -6.677 119 HB THR 15 HB THR 15 13.076 22.258 -5.152 120 HG1 THR 15 HG1 THR 15 13.417 20.297 -6.279 121 1HG2 THR 15 1HG2 THR 15 10.748 22.624 -5.927 122 2HG2 THR 15 3HG2 THR 15 11.097 21.706 -7.411 123 3HG2 THR 15 2HG2 THR 15 11.127 20.888 -5.832 124 H THR 16 H THR 16 15.463 22.602 -7.688 125 HA THR 16 HA THR 16 17.094 23.643 -5.643 126 HB THR 16 HB THR 16 17.762 21.852 -7.222 127 HG1 THR 16 HG1 THR 16 19.891 22.657 -7.502 128 1HG2 THR 16 1HG2 THR 16 16.816 23.017 -9.286 129 2HG2 THR 16 3HG2 THR 16 18.244 24.078 -9.247 130 3HG2 THR 16 2HG2 THR 16 18.441 22.328 -9.483 131 H THR 17 H THR 17 16.140 25.107 -8.795 132 HA THR 17 HA THR 17 17.828 27.399 -8.536 133 HB THR 17 HB THR 17 15.792 28.273 -10.123 134 HG1 THR 17 HG1 THR 17 14.596 26.353 -9.752 135 1HG2 THR 17 3HG2 THR 17 17.976 26.270 -10.853 136 2HG2 THR 17 1HG2 THR 17 17.105 27.309 -12.006 137 3HG2 THR 17 2HG2 THR 17 18.157 28.039 -10.770 138 H VAL 18 H VAL 18 14.648 26.575 -7.171 139 HA VAL 18 HA VAL 18 14.105 29.318 -6.337 140 HB VAL 18 HB VAL 18 12.896 26.625 -5.576 141 1HG1 VAL 18 2HG1 VAL 18 12.181 29.454 -4.703 142 2HG1 VAL 18 3HG1 VAL 18 11.085 28.063 -4.536 143 3HG1 VAL 18 1HG1 VAL 18 12.630 28.088 -3.657 144 1HG2 VAL 18 2HG2 VAL 18 12.476 27.495 -7.892 145 2HG2 VAL 18 1HG2 VAL 18 11.000 27.424 -6.904 146 3HG2 VAL 18 3HG2 VAL 18 11.813 28.982 -7.181 147 H SER 19 H SER 19 15.589 26.362 -4.953 148 HA SER 19 HA SER 19 15.866 27.262 -2.286 149 1HB SER 19 2HB SER 19 17.776 25.495 -3.867 150 2HB SER 19 1HB SER 19 17.600 25.561 -2.100 151 HG SER 19 HG SER 19 16.418 23.835 -3.060 152 H HIS 20 H HIS 20 17.748 27.976 -5.239 153 HA HIS 20 HA HIS 20 20.045 29.114 -4.058 154 1HB HIS 20 2HB HIS 20 18.548 29.906 -6.587 155 2HB HIS 20 1HB HIS 20 20.171 30.464 -6.162 156 HD1 HIS 20 HD1 HIS 20 20.239 29.097 -8.739 157 HD2 HIS 20 HD2 HIS 20 20.298 26.897 -5.181 158 HE1 HIS 20 HE1 HIS 20 21.209 26.805 -9.265 159 H VAL 21 H VAL 21 16.794 30.464 -4.678 160 HA VAL 21 HA VAL 21 17.438 33.163 -3.906 161 HB VAL 21 HB VAL 21 14.759 31.696 -3.884 162 1HG1 VAL 21 2HG1 VAL 21 14.753 33.802 -2.579 163 2HG1 VAL 21 1HG1 VAL 21 15.440 34.668 -3.975 164 3HG1 VAL 21 3HG1 VAL 21 13.806 33.966 -4.072 165 1HG2 VAL 21 3HG2 VAL 21 16.172 33.337 -6.028 166 2HG2 VAL 21 2HG2 VAL 21 15.776 31.604 -6.105 167 3HG2 VAL 21 1HG2 VAL 21 14.474 32.814 -6.113 168 H ILE 22 H ILE 22 16.000 30.351 -2.164 169 HA ILE 22 HA ILE 22 15.508 31.683 0.283 170 HB ILE 22 HB ILE 22 16.212 28.761 -0.235 171 1HG1 ILE 22 1HG1 ILE 22 13.513 30.186 -0.010 172 2HG1 ILE 22 2HG1 ILE 22 14.245 29.618 -1.525 173 1HG2 ILE 22 3HG2 ILE 22 16.446 29.412 2.154 174 2HG2 ILE 22 1HG2 ILE 22 14.808 30.104 2.123 175 3HG2 ILE 22 2HG2 ILE 22 15.042 28.353 1.914 176 1HD1 ILE 22 2HD1 ILE 22 14.333 27.286 -0.419 177 2HD1 ILE 22 3HD1 ILE 22 13.228 27.957 0.804 178 3HD1 ILE 22 1HD1 ILE 22 12.732 27.894 -0.901 179 H ASN 23 H ASN 23 18.441 30.080 -0.990 180 HA ASN 23 HA ASN 23 19.922 30.750 1.486 181 1HB ASN 23 1HB ASN 23 20.631 29.181 -1.023 182 2HB ASN 23 2HB ASN 23 21.760 29.481 0.316 183 1HD2 ASN 23 1HD2 ASN 23 18.709 26.725 0.701 184 2HD2 ASN 23 2HD2 ASN 23 18.749 27.845 -0.645 185 H LYS 24 H LYS 24 18.878 32.662 -0.803 186 HA LYS 24 HA LYS 24 19.720 34.268 -2.250 187 1HB LYS 24 1HB LYS 24 20.917 36.053 -0.836 188 2HB LYS 24 2HB LYS 24 19.285 35.567 -0.343 189 1HG LYS 24 1HG LYS 24 21.595 34.078 0.875 190 2HG LYS 24 2HG LYS 24 21.314 35.742 1.412 191 1HD LYS 24 2HD LYS 24 19.183 35.269 2.270 192 2HD LYS 24 1HD LYS 24 18.978 33.828 1.253 193 1HE LYS 24 1HE LYS 24 20.870 32.750 2.574 194 2HE LYS 24 2HE LYS 24 20.786 34.136 3.684 195 1HZ LYS 24 2HZ LYS 24 18.547 32.331 3.051 196 2HZ LYS 24 3HZ LYS 24 19.475 32.259 4.418 197 3HZ LYS 24 1HZ LYS 24 18.524 33.576 4.138 198 H THR 25 H THR 25 21.066 32.491 -3.332 199 HA THR 25 HA THR 25 23.980 33.094 -3.090 200 HB THR 25 HB THR 25 24.150 31.001 -4.567 201 HG1 THR 25 HG1 THR 25 21.451 30.722 -3.706 202 1HG2 THR 25 1HG2 THR 25 24.512 31.066 -2.063 203 2HG2 THR 25 2HG2 THR 25 22.810 30.590 -1.864 204 3HG2 THR 25 3HG2 THR 25 23.946 29.496 -2.682 205 H ARG 26 H ARG 26 22.134 31.860 -5.883 206 HA ARG 26 HA ARG 26 23.291 33.997 -7.555 207 1HB ARG 26 1HB ARG 26 23.418 31.635 -8.295 208 2HB ARG 26 2HB ARG 26 21.647 31.519 -8.239 209 1HG ARG 26 2HG ARG 26 22.356 31.912 -10.546 210 2HG ARG 26 1HG ARG 26 21.504 33.353 -9.949 211 1HD ARG 26 2HD ARG 26 23.554 34.555 -9.631 212 2HD ARG 26 1HD ARG 26 24.534 33.087 -9.817 213 HE ARG 26 HE ARG 26 23.414 34.765 -11.935 214 1HH1 ARG 26 1HH2 ARG 26 24.564 31.514 -11.101 215 2HH1 ARG 26 2HH2 ARG 26 25.058 31.125 -12.730 216 1HH2 ARG 26 2HH1 ARG 26 24.055 34.233 -14.085 217 2HH2 ARG 26 1HH1 ARG 26 24.739 32.663 -14.438 218 H PHE 27 H PHE 27 22.169 35.883 -7.400 219 HA PHE 27 HA PHE 27 19.296 35.923 -6.957 220 1HB PHE 27 1HB PHE 27 20.747 37.627 -5.986 221 2HB PHE 27 2HB PHE 27 21.342 38.082 -7.592 222 HD1 PHE 27 HD1 PHE 27 17.953 37.578 -5.994 223 HD2 PHE 27 HD2 PHE 27 20.517 40.117 -8.353 224 HE1 PHE 27 HE1 PHE 27 16.126 39.245 -6.198 225 HE2 PHE 27 HE2 PHE 27 18.682 41.781 -8.544 226 HZ PHE 27 HZ PHE 27 16.493 41.344 -7.464 227 H VAL 28 H VAL 28 18.134 35.075 -8.662 228 HA VAL 28 HA VAL 28 18.839 35.821 -11.420 229 HB VAL 28 HB VAL 28 16.452 34.181 -10.492 230 1HG1 VAL 28 1HG1 VAL 28 16.514 34.894 -12.874 231 2HG1 VAL 28 2HG1 VAL 28 18.137 34.185 -13.036 232 3HG1 VAL 28 3HG1 VAL 28 16.735 33.138 -12.719 233 1HG2 VAL 28 3HG2 VAL 28 19.350 33.341 -10.889 234 2HG2 VAL 28 1HG2 VAL 28 18.345 33.122 -9.437 235 3HG2 VAL 28 2HG2 VAL 28 17.991 32.194 -10.912 236 H ALA 29 H ALA 29 18.396 38.151 -10.315 237 HA ALA 29 HA ALA 29 17.207 40.084 -10.523 238 1HB ALA 29 3HB ALA 29 16.829 39.113 -12.859 239 2HB ALA 29 2HB ALA 29 15.229 38.591 -12.280 240 3HB ALA 29 1HB ALA 29 15.644 40.319 -12.304 241 H GLU 30 H GLU 30 14.853 41.035 -10.305 242 HA GLU 30 HA GLU 30 13.901 40.218 -7.722 243 1HB GLU 30 1HB GLU 30 12.820 42.122 -9.845 244 2HB GLU 30 2HB GLU 30 12.084 41.913 -8.243 245 1HG GLU 30 2HG GLU 30 13.510 43.782 -7.990 246 2HG GLU 30 1HG GLU 30 14.410 42.436 -7.270 247 H GLU 31 H GLU 31 13.015 39.342 -11.012 248 HA GLU 31 HA GLU 31 10.322 38.700 -10.716 249 1HB GLU 31 2HB GLU 31 11.597 38.735 -12.856 250 2HB GLU 31 1HB GLU 31 12.433 37.242 -12.370 251 1HG GLU 31 1HG GLU 31 10.564 36.701 -13.863 252 2HG GLU 31 2HG GLU 31 10.233 36.074 -12.238 253 H THR 32 H THR 32 13.084 36.357 -10.413 254 HA THR 32 HA THR 32 11.415 34.240 -9.498 255 HB THR 32 HB THR 32 13.560 33.216 -8.733 256 HG1 THR 32 HG1 THR 32 14.696 34.971 -8.036 257 1HG2 THR 32 3HG2 THR 32 12.777 33.194 -11.144 258 2HG2 THR 32 1HG2 THR 32 13.832 34.596 -11.439 259 3HG2 THR 32 2HG2 THR 32 14.537 33.041 -10.944 260 H ARG 33 H ARG 33 13.348 36.699 -7.742 261 HA ARG 33 HA ARG 33 13.000 35.712 -5.141 262 1HB ARG 33 1HB ARG 33 14.569 37.502 -5.776 263 2HB ARG 33 2HB ARG 33 13.205 38.587 -6.119 264 1HG ARG 33 2HG ARG 33 12.470 38.338 -3.723 265 2HG ARG 33 1HG ARG 33 13.923 37.363 -3.416 266 1HD ARG 33 2HD ARG 33 14.241 39.746 -2.761 267 2HD ARG 33 1HD ARG 33 15.359 39.249 -4.045 268 HE ARG 33 HE ARG 33 14.399 40.809 -5.451 269 1HH1 ARG 33 1HH1 ARG 33 12.214 40.183 -2.731 270 2HH1 ARG 33 2HH1 ARG 33 11.045 41.388 -3.219 271 1HH2 ARG 33 1HH2 ARG 33 12.837 42.382 -6.098 272 2HH2 ARG 33 2HH2 ARG 33 11.418 42.663 -5.117 273 H ASN 34 H ASN 34 11.060 38.323 -6.733 274 HA ASN 34 HA ASN 34 9.251 38.497 -4.535 275 1HB ASN 34 2HB ASN 34 8.333 40.258 -5.677 276 2HB ASN 34 1HB ASN 34 9.903 40.171 -6.497 277 1HD2 ASN 34 1HD2 ASN 34 6.524 39.875 -8.638 278 2HD2 ASN 34 2HD2 ASN 34 6.628 40.474 -6.998 279 H ALA 35 H ALA 35 9.104 36.723 -7.667 280 HA ALA 35 HA ALA 35 6.374 35.931 -7.441 281 1HB ALA 35 2HB ALA 35 7.687 35.774 -9.524 282 2HB ALA 35 3HB ALA 35 8.719 34.524 -8.785 283 3HB ALA 35 1HB ALA 35 6.995 34.194 -9.083 284 H VAL 36 H VAL 36 9.426 34.361 -6.342 285 HA VAL 36 HA VAL 36 8.244 31.954 -5.420 286 HB VAL 36 HB VAL 36 10.791 33.469 -4.777 287 1HG1 VAL 36 2HG1 VAL 36 9.768 30.887 -3.529 288 2HG1 VAL 36 1HG1 VAL 36 11.489 31.336 -3.566 289 3HG1 VAL 36 3HG1 VAL 36 10.329 32.358 -2.695 290 1HG2 VAL 36 2HG2 VAL 36 10.389 32.210 -6.966 291 2HG2 VAL 36 1HG2 VAL 36 11.812 31.684 -6.035 292 3HG2 VAL 36 3HG2 VAL 36 10.315 30.721 -5.999 293 H TRP 37 H TRP 37 9.211 34.890 -3.505 294 HA TRP 37 HA TRP 37 8.142 33.925 -1.066 295 1HB TRP 37 2HB TRP 37 8.509 36.779 -2.023 296 2HB TRP 37 1HB TRP 37 8.248 36.282 -0.343 297 HD1 TRP 37 HD1 TRP 37 10.890 37.562 -2.138 298 HE1 TRP 37 HE1 TRP 37 13.226 36.693 -1.491 299 HE3 TRP 37 HE3 TRP 37 9.512 33.332 0.414 300 HZ2 TRP 37 HZ2 TRP 37 14.332 34.472 -0.082 301 HZ3 TRP 37 HZ3 TRP 37 11.249 31.865 1.389 302 HH2 TRP 37 HH2 TRP 37 13.652 32.426 1.142 303 H ALA 38 H ALA 38 6.617 35.774 -3.729 304 HA ALA 38 HA ALA 38 4.202 36.388 -2.330 305 1HB ALA 38 3HB ALA 38 4.749 35.974 -5.300 306 2HB ALA 38 2HB ALA 38 3.266 36.691 -4.624 307 3HB ALA 38 1HB ALA 38 4.828 37.513 -4.408 308 H ALA 39 H ALA 39 5.007 33.715 -4.622 309 HA ALA 39 HA ALA 39 2.514 32.386 -4.430 310 1HB ALA 39 1HB ALA 39 4.250 32.011 -6.178 311 2HB ALA 39 3HB ALA 39 5.270 31.206 -4.960 312 3HB ALA 39 2HB ALA 39 3.703 30.498 -5.420 313 H ILE 40 H ILE 40 5.520 32.082 -2.477 314 HA ILE 40 HA ILE 40 4.763 29.794 -0.988 315 HB ILE 40 HB ILE 40 6.639 32.121 -0.555 316 1HG1 ILE 40 2HG1 ILE 40 7.174 29.127 -0.508 317 2HG1 ILE 40 1HG1 ILE 40 7.055 30.030 -2.035 318 1HG2 ILE 40 1HG2 ILE 40 5.865 29.991 1.480 319 2HG2 ILE 40 3HG2 ILE 40 7.393 30.888 1.561 320 3HG2 ILE 40 2HG2 ILE 40 5.853 31.756 1.695 321 1HD1 ILE 40 2HD1 ILE 40 8.842 31.566 -1.263 322 2HD1 ILE 40 1HD1 ILE 40 8.979 30.644 0.247 323 3HD1 ILE 40 3HD1 ILE 40 9.406 29.879 -1.299 324 H LYS 41 H LYS 41 4.166 33.288 -0.400 325 HA LYS 41 HA LYS 41 2.905 32.862 2.143 326 1HB LYS 41 2HB LYS 41 3.939 35.002 1.561 327 2HB LYS 41 1HB LYS 41 2.862 35.181 0.159 328 1HG LYS 41 1HG LYS 41 2.069 36.562 2.037 329 2HG LYS 41 2HG LYS 41 0.894 35.279 1.683 330 1HD LYS 41 1HD LYS 41 1.683 33.952 3.567 331 2HD LYS 41 2HD LYS 41 3.043 35.068 3.841 332 1HE LYS 41 1HE LYS 41 1.447 36.887 4.361 333 2HE LYS 41 2HE LYS 41 0.086 35.786 4.064 334 1HZ LYS 41 3HZ LYS 41 0.885 34.429 5.867 335 2HZ LYS 41 2HZ LYS 41 2.134 35.469 6.148 336 3HZ LYS 41 1HZ LYS 41 0.578 35.965 6.383 337 H GLU 42 H GLU 42 1.839 33.018 -1.242 338 HA GLU 42 HA GLU 42 -0.931 33.282 -0.694 339 1HB GLU 42 2HB GLU 42 0.267 33.762 -2.873 340 2HB GLU 42 1HB GLU 42 0.371 32.008 -3.129 341 1HG GLU 42 1HG GLU 42 -1.579 32.802 -4.312 342 2HG GLU 42 2HG GLU 42 -2.151 31.907 -2.890 343 H LEU 43 H LEU 43 1.055 30.381 -1.541 344 HA LEU 43 HA LEU 43 -1.227 28.597 -1.124 345 1HB LEU 43 2HB LEU 43 1.638 28.355 -2.021 346 2HB LEU 43 1HB LEU 43 0.819 26.903 -1.407 347 HG LEU 43 HG LEU 43 -1.052 27.308 -3.032 348 1HD1 LEU 43 1HD1 LEU 43 0.815 29.537 -3.956 349 2HD1 LEU 43 3HD1 LEU 43 -0.509 28.886 -4.950 350 3HD1 LEU 43 2HD1 LEU 43 -0.873 29.693 -3.410 351 1HD2 LEU 43 1HD2 LEU 43 0.823 25.770 -3.557 352 2HD2 LEU 43 2HD2 LEU 43 0.223 26.582 -5.021 353 3HD2 LEU 43 3HD2 LEU 43 1.736 27.127 -4.260 354 H HIS 44 H HIS 44 1.355 29.910 0.831 355 HA HIS 44 HA HIS 44 1.892 29.628 3.038 356 1HB HIS 44 2HB HIS 44 -0.139 27.468 3.457 357 2HB HIS 44 1HB HIS 44 0.420 28.713 4.571 358 HD1 HIS 44 HD1 HIS 44 -0.156 31.243 2.732 359 HD2 HIS 44 HD2 HIS 44 -2.840 28.111 3.464 360 HE1 HIS 44 HE1 HIS 44 -2.509 32.128 2.336 361 H TYR 45 H TYR 45 3.814 28.703 3.189 362 HA TYR 45 HA TYR 45 4.173 25.888 2.290 363 1HB TYR 45 2HB TYR 45 5.500 27.666 1.196 364 2HB TYR 45 1HB TYR 45 6.135 28.170 2.766 365 HD1 TYR 45 HD1 TYR 45 5.877 24.560 2.540 366 HD2 TYR 45 HD2 TYR 45 8.327 27.931 1.444 367 HE1 TYR 45 HE1 TYR 45 7.815 23.054 2.244 368 HE2 TYR 45 HE2 TYR 45 10.265 26.416 1.142 369 HH TYR 45 HH TYR 45 10.028 22.885 1.682 370 H SER 46 H SER 46 3.902 24.492 3.976 371 HA SER 46 HA SER 46 4.877 25.219 6.666 372 1HB SER 46 1HB SER 46 3.908 22.993 7.265 373 2HB SER 46 2HB SER 46 2.726 24.085 6.505 374 HG SER 46 HG SER 46 4.249 22.245 4.987 375 HA PRO 47 HA PRO 47 8.749 23.328 5.371 376 1HB PRO 47 2HB PRO 47 10.071 23.760 7.817 377 2HB PRO 47 1HB PRO 47 10.035 24.876 6.428 378 1HG PRO 47 1HG PRO 47 8.608 25.065 9.015 379 2HG PRO 47 2HG PRO 47 8.931 26.339 7.802 380 1HD PRO 47 2HD PRO 47 6.459 24.975 8.261 381 2HD PRO 47 1HD PRO 47 6.845 26.093 6.920 382 H SER 48 H SER 48 7.507 21.269 5.391 383 HA SER 48 HA SER 48 7.110 19.131 6.099 384 1HB SER 48 1HB SER 48 9.581 19.158 5.699 385 2HB SER 48 2HB SER 48 9.823 19.485 7.431 386 HG SER 48 HG SER 48 8.713 17.531 7.864 387 H ALA 49 H ALA 49 5.731 20.920 7.709 388 HA ALA 49 HA ALA 49 5.580 19.401 10.214 389 1HB ALA 49 2HB ALA 49 6.220 22.382 10.158 390 2HB ALA 49 3HB ALA 49 5.745 21.464 11.607 391 3HB ALA 49 1HB ALA 49 7.272 21.084 10.774 392 H VAL 50 H VAL 50 3.500 18.793 9.615 393 HA VAL 50 HA VAL 50 1.551 20.659 8.624 394 HB VAL 50 HB VAL 50 -0.054 18.816 9.036 395 1HG1 VAL 50 2HG1 VAL 50 1.419 18.825 7.012 396 2HG1 VAL 50 1HG1 VAL 50 2.591 17.812 7.892 397 3HG1 VAL 50 3HG1 VAL 50 0.967 17.185 7.526 398 1HG2 VAL 50 3HG2 VAL 50 2.327 17.424 10.348 399 2HG2 VAL 50 1HG2 VAL 50 0.857 17.981 11.178 400 3HG2 VAL 50 2HG2 VAL 50 0.760 16.670 9.982 401 H ALA 51 H ALA 51 -0.322 21.474 9.722 402 HA ALA 51 HA ALA 51 -0.399 21.345 12.654 403 1HB ALA 51 2HB ALA 51 0.123 23.945 11.147 404 2HB ALA 51 1HB ALA 51 -0.305 23.829 12.870 405 3HB ALA 51 3HB ALA 51 1.230 23.143 12.286 406 H ARG 52 H ARG 52 -2.405 20.300 12.153 407 HA ARG 52 HA ARG 52 -4.658 20.210 11.793 408 1HB ARG 52 1HB ARG 52 -4.384 22.205 13.456 409 2HB ARG 52 2HB ARG 52 -4.758 23.230 12.050 410 1HG ARG 52 2HG ARG 52 -6.858 21.903 11.695 411 2HG ARG 52 1HG ARG 52 -6.488 20.973 13.161 412 1HD ARG 52 1HD ARG 52 -6.560 23.031 14.512 413 2HD ARG 52 2HD ARG 52 -6.834 23.999 13.049 414 HE ARG 52 HE ARG 52 -9.066 23.379 13.049 415 1HH1 ARG 52 2HH2 ARG 52 -7.241 21.262 15.231 416 2HH1 ARG 52 1HH2 ARG 52 -8.665 20.534 15.932 417 1HH2 ARG 52 2HH1 ARG 52 -10.937 22.394 13.964 418 2HH2 ARG 52 1HH1 ARG 52 -10.772 21.160 15.190 419 H SER 53 H SER 53 -3.059 20.213 9.489 420 HA SER 53 HA SER 53 -4.132 22.102 7.545 421 1HB SER 53 2HB SER 53 -2.821 20.636 5.950 422 2HB SER 53 1HB SER 53 -1.856 21.330 7.275 423 HG SER 53 HG SER 53 -2.971 18.716 7.165 424 H LEU 54 H LEU 54 -6.421 21.496 8.206 425 HA LEU 54 HA LEU 54 -7.438 18.905 7.381 426 1HB LEU 54 1HB LEU 54 -8.813 21.537 8.085 427 2HB LEU 54 2HB LEU 54 -9.656 19.992 7.827 428 HG LEU 54 HG LEU 54 -7.439 20.339 9.897 429 1HD1 LEU 54 3HD1 LEU 54 -10.461 20.541 10.256 430 2HD1 LEU 54 1HD1 LEU 54 -9.259 20.528 11.569 431 3HD1 LEU 54 2HD1 LEU 54 -9.300 21.881 10.413 432 1HD2 LEU 54 2HD2 LEU 54 -9.605 18.248 9.404 433 2HD2 LEU 54 3HD2 LEU 54 -7.843 18.019 9.297 434 3HD2 LEU 54 1HD2 LEU 54 -8.606 18.313 10.875 435 H LYS 55 H LYS 55 -6.471 18.917 5.210 436 HA LYS 55 HA LYS 55 -6.655 19.049 2.941 437 1HB LYS 55 1HB LYS 55 -9.451 20.161 3.418 438 2HB LYS 55 2HB LYS 55 -8.837 19.398 1.938 439 1HG LYS 55 1HG LYS 55 -8.394 17.302 3.305 440 2HG LYS 55 2HG LYS 55 -9.261 18.073 4.654 441 1HD LYS 55 1HD LYS 55 -10.436 17.620 1.872 442 2HD LYS 55 2HD LYS 55 -10.718 16.561 3.275 443 1HE LYS 55 2HE LYS 55 -11.589 18.599 4.522 444 2HE LYS 55 1HE LYS 55 -11.501 19.494 2.990 445 1HZ LYS 55 2HZ LYS 55 -12.995 17.889 2.041 446 2HZ LYS 55 3HZ LYS 55 -13.087 17.069 3.470 447 3HZ LYS 55 1HZ LYS 55 -13.675 18.607 3.362 448 H VAL 56 H VAL 56 -5.261 21.073 4.169 449 HA VAL 56 HA VAL 56 -5.737 23.328 2.300 450 HB VAL 56 HB VAL 56 -5.348 23.549 5.323 451 1HG1 VAL 56 1HG1 VAL 56 -5.214 25.664 3.126 452 2HG1 VAL 56 2HG1 VAL 56 -5.362 26.035 4.862 453 3HG1 VAL 56 3HG1 VAL 56 -3.915 25.204 4.252 454 1HG2 VAL 56 3HG2 VAL 56 -7.538 24.484 3.414 455 2HG2 VAL 56 2HG2 VAL 56 -7.681 23.229 4.663 456 3HG2 VAL 56 1HG2 VAL 56 -7.443 24.923 5.135 No H/Q in entry = 456 Start of MODEL 14 Raw file had 466 H/Q atoms Start of MODEL 14 1 1H MET 1 3H MET 1 -1.587 26.626 -0.135 2 2H MET 1 2H MET 1 -2.932 26.381 -1.059 3 3H MET 1 1H MET 1 -3.085 26.682 0.557 4 HA MET 1 HA MET 1 -2.032 24.647 1.125 5 1HB MET 1 2HB MET 1 -4.204 24.161 -0.958 6 2HB MET 1 1HB MET 1 -3.771 23.111 0.410 7 1HG MET 1 2HG MET 1 -5.019 25.883 0.516 8 2HG MET 1 1HG MET 1 -5.759 24.351 1.002 9 1HE MET 1 2HE MET 1 -5.774 27.016 2.723 10 2HE MET 1 3HE MET 1 -6.552 25.501 3.236 11 3HE MET 1 1HE MET 1 -5.465 26.363 4.349 12 H ALA 2 H ALA 2 -0.117 23.774 0.561 13 HA ALA 2 HA ALA 2 0.136 22.295 -1.913 14 1HB ALA 2 3HB ALA 2 0.550 24.627 -2.718 15 2HB ALA 2 1HB ALA 2 1.874 24.774 -1.538 16 3HB ALA 2 2HB ALA 2 1.988 23.593 -2.864 17 H THR 3 H THR 3 2.822 21.905 -2.051 18 HA THR 3 HA THR 3 3.736 21.323 0.719 19 HB THR 3 HB THR 3 3.192 19.162 0.359 20 HG1 THR 3 HG1 THR 3 5.318 19.236 -1.499 21 1HG2 THR 3 2HG2 THR 3 3.215 19.752 -2.628 22 2HG2 THR 3 1HG2 THR 3 2.852 18.156 -1.933 23 3HG2 THR 3 3HG2 THR 3 1.786 19.537 -1.587 24 H ILE 4 H ILE 4 4.628 21.216 -2.772 25 HA ILE 4 HA ILE 4 6.824 22.989 -2.522 26 HB ILE 4 HB ILE 4 7.679 20.934 -1.189 27 1HG1 ILE 4 2HG1 ILE 4 9.382 21.606 -3.618 28 2HG1 ILE 4 1HG1 ILE 4 9.059 22.807 -2.351 29 1HG2 ILE 4 3HG2 ILE 4 6.742 19.272 -2.882 30 2HG2 ILE 4 1HG2 ILE 4 8.058 19.764 -3.974 31 3HG2 ILE 4 2HG2 ILE 4 8.433 19.011 -2.408 32 1HD1 ILE 4 2HD1 ILE 4 9.922 21.152 -0.648 33 2HD1 ILE 4 1HD1 ILE 4 10.396 20.093 -1.997 34 3HD1 ILE 4 3HD1 ILE 4 11.149 21.693 -1.818 35 H LYS 5 H LYS 5 5.325 20.230 -4.121 36 HA LYS 5 HA LYS 5 6.526 20.158 -6.590 37 1HB LYS 5 1HB LYS 5 3.529 19.948 -6.103 38 2HB LYS 5 2HB LYS 5 4.480 19.147 -7.366 39 1HG LYS 5 1HG LYS 5 5.821 18.128 -5.343 40 2HG LYS 5 2HG LYS 5 4.398 18.598 -4.384 41 1HD LYS 5 2HD LYS 5 4.505 16.695 -6.770 42 2HD LYS 5 1HD LYS 5 4.054 16.310 -5.094 43 1HE LYS 5 2HE LYS 5 2.499 18.054 -7.062 44 2HE LYS 5 1HE LYS 5 2.031 16.455 -6.451 45 1HZ LYS 5 1HZ LYS 5 1.911 17.420 -4.253 46 2HZ LYS 5 3HZ LYS 5 2.281 18.908 -4.856 47 3HZ LYS 5 2HZ LYS 5 0.878 18.167 -5.300 48 H ASP 6 H ASP 6 3.434 21.858 -6.037 49 HA ASP 6 HA ASP 6 3.331 23.191 -8.474 50 1HB ASP 6 1HB ASP 6 2.268 23.907 -5.716 51 2HB ASP 6 2HB ASP 6 1.865 24.834 -7.174 52 H VAL 7 H VAL 7 4.472 24.590 -5.345 53 HA VAL 7 HA VAL 7 5.146 27.111 -6.295 54 HB VAL 7 HB VAL 7 6.415 25.403 -4.114 55 1HG1 VAL 7 2HG1 VAL 7 6.814 28.353 -4.797 56 2HG1 VAL 7 1HG1 VAL 7 7.274 27.615 -3.245 57 3HG1 VAL 7 3HG1 VAL 7 8.064 27.085 -4.746 58 1HG2 VAL 7 3HG2 VAL 7 4.321 27.616 -4.202 59 2HG2 VAL 7 1HG2 VAL 7 4.099 25.932 -3.670 60 3HG2 VAL 7 2HG2 VAL 7 5.083 27.051 -2.701 61 H ALA 8 H ALA 8 7.148 24.126 -6.385 62 HA ALA 8 HA ALA 8 9.576 25.282 -7.119 63 1HB ALA 8 3HB ALA 8 8.358 22.629 -7.971 64 2HB ALA 8 2HB ALA 8 10.069 23.057 -8.121 65 3HB ALA 8 1HB ALA 8 9.326 22.932 -6.512 66 H LYS 9 H LYS 9 7.208 23.843 -9.470 67 HA LYS 9 HA LYS 9 8.715 25.044 -11.673 68 1HB LYS 9 1HB LYS 9 5.996 23.663 -11.747 69 2HB LYS 9 2HB LYS 9 7.144 23.876 -13.086 70 1HG LYS 9 1HG LYS 9 8.810 22.566 -11.514 71 2HG LYS 9 2HG LYS 9 7.335 22.052 -10.672 72 1HD LYS 9 2HD LYS 9 7.639 20.342 -12.261 73 2HD LYS 9 1HD LYS 9 6.462 21.413 -13.053 74 1HE LYS 9 2HE LYS 9 8.177 20.816 -14.672 75 2HE LYS 9 1HE LYS 9 8.376 22.532 -14.259 76 1HZ LYS 9 1HZ LYS 9 9.907 20.384 -12.973 77 2HZ LYS 9 3HZ LYS 9 10.433 21.194 -14.307 78 3HZ LYS 9 2HZ LYS 9 10.188 22.010 -12.895 79 H ARG 10 H ARG 10 5.624 25.665 -9.976 80 HA ARG 10 HA ARG 10 4.591 27.606 -11.745 81 1HB ARG 10 1HB ARG 10 3.474 26.490 -9.736 82 2HB ARG 10 2HB ARG 10 4.334 27.664 -8.714 83 1HG ARG 10 2HG ARG 10 3.275 29.523 -9.960 84 2HG ARG 10 1HG ARG 10 2.445 28.353 -11.013 85 1HD ARG 10 1HD ARG 10 2.094 28.669 -8.000 86 2HD ARG 10 2HD ARG 10 0.911 29.106 -9.248 87 HE ARG 10 HE ARG 10 1.446 26.454 -8.164 88 1HH1 ARG 10 1HH2 ARG 10 0.263 28.239 -10.986 89 2HH1 ARG 10 2HH2 ARG 10 -0.733 26.926 -11.569 90 1HH2 ARG 10 1HH1 ARG 10 0.154 24.701 -8.955 91 2HH2 ARG 10 2HH1 ARG 10 -0.779 24.910 -10.424 92 H ALA 11 H ALA 11 7.082 27.812 -9.164 93 HA ALA 11 HA ALA 11 7.305 30.709 -9.393 94 1HB ALA 11 2HB ALA 11 9.173 28.628 -8.179 95 2HB ALA 11 3HB ALA 11 9.316 30.389 -7.992 96 3HB ALA 11 1HB ALA 11 7.912 29.540 -7.311 97 H ASN 12 H ASN 12 9.517 27.949 -10.248 98 HA ASN 12 HA ASN 12 9.990 28.816 -12.890 99 1HB ASN 12 1HB ASN 12 12.480 29.553 -12.339 100 2HB ASN 12 2HB ASN 12 11.154 30.723 -12.384 101 1HD2 ASN 12 1HD2 ASN 12 12.425 29.517 -8.603 102 2HD2 ASN 12 2HD2 ASN 12 12.237 28.333 -9.877 103 H VAL 13 H VAL 13 10.841 27.178 -13.962 104 HA VAL 13 HA VAL 13 11.769 25.156 -14.427 105 HB VAL 13 HB VAL 13 13.886 26.116 -12.455 106 1HG1 VAL 13 1HG1 VAL 13 13.974 24.170 -14.807 107 2HG1 VAL 13 2HG1 VAL 13 15.399 24.757 -13.919 108 3HG1 VAL 13 3HG1 VAL 13 14.189 23.754 -13.091 109 1HG2 VAL 13 3HG2 VAL 13 13.470 26.637 -15.427 110 2HG2 VAL 13 1HG2 VAL 13 13.433 27.840 -14.119 111 3HG2 VAL 13 2HG2 VAL 13 14.959 27.028 -14.535 112 H SER 14 H SER 14 13.225 24.902 -11.184 113 HA SER 14 HA SER 14 11.136 23.027 -10.295 114 1HB SER 14 2HB SER 14 14.020 22.188 -10.835 115 2HB SER 14 1HB SER 14 12.805 21.195 -9.995 116 HG SER 14 HG SER 14 13.038 20.797 -12.298 117 H THR 15 H THR 15 12.146 21.913 -8.152 118 HA THR 15 HA THR 15 12.214 23.890 -6.187 119 HB THR 15 HB THR 15 13.510 21.144 -5.975 120 HG1 THR 15 HG1 THR 15 10.770 21.804 -5.672 121 1HG2 THR 15 1HG2 THR 15 11.987 22.910 -4.004 122 2HG2 THR 15 2HG2 THR 15 12.608 21.278 -3.661 123 3HG2 THR 15 3HG2 THR 15 13.742 22.606 -3.999 124 H THR 16 H THR 16 14.916 22.410 -7.994 125 HA THR 16 HA THR 16 17.083 23.149 -6.406 126 HB THR 16 HB THR 16 18.297 23.290 -8.668 127 HG1 THR 16 HG1 THR 16 16.649 23.905 -10.003 128 1HG2 THR 16 3HG2 THR 16 18.096 21.200 -7.350 129 2HG2 THR 16 2HG2 THR 16 16.520 20.873 -8.109 130 3HG2 THR 16 1HG2 THR 16 17.999 20.872 -9.096 131 H THR 17 H THR 17 15.377 25.108 -8.906 132 HA THR 17 HA THR 17 17.083 27.384 -8.671 133 HB THR 17 HB THR 17 14.168 27.274 -9.544 134 HG1 THR 17 HG1 THR 17 16.556 26.843 -11.022 135 1HG2 THR 17 1HG2 THR 17 16.500 29.111 -10.261 136 2HG2 THR 17 3HG2 THR 17 14.884 29.163 -11.006 137 3HG2 THR 17 2HG2 THR 17 15.080 29.553 -9.281 138 H VAL 18 H VAL 18 13.877 26.600 -7.204 139 HA VAL 18 HA VAL 18 13.577 29.043 -5.791 140 HB VAL 18 HB VAL 18 12.533 26.242 -5.180 141 1HG1 VAL 18 1HG1 VAL 18 11.744 28.988 -4.110 142 2HG1 VAL 18 2HG1 VAL 18 10.746 27.526 -3.928 143 3HG1 VAL 18 3HG1 VAL 18 12.353 27.603 -3.170 144 1HG2 VAL 18 3HG2 VAL 18 11.396 28.628 -6.703 145 2HG2 VAL 18 1HG2 VAL 18 11.816 27.033 -7.372 146 3HG2 VAL 18 2HG2 VAL 18 10.450 27.196 -6.244 147 H SER 19 H SER 19 15.345 26.039 -5.003 148 HA SER 19 HA SER 19 15.766 26.524 -2.248 149 1HB SER 19 1HB SER 19 16.263 24.408 -3.627 150 2HB SER 19 2HB SER 19 17.777 25.212 -4.111 151 HG SER 19 HG SER 19 16.906 24.660 -1.462 152 H HIS 20 H HIS 20 17.663 27.525 -5.147 153 HA HIS 20 HA HIS 20 19.822 28.696 -3.765 154 1HB HIS 20 2HB HIS 20 18.540 29.291 -6.444 155 2HB HIS 20 1HB HIS 20 19.987 30.130 -5.874 156 HD1 HIS 20 HD1 HIS 20 21.952 28.226 -4.969 157 HD2 HIS 20 HD2 HIS 20 19.234 27.173 -7.946 158 HE1 HIS 20 HE1 HIS 20 22.932 26.245 -6.234 159 H VAL 21 H VAL 21 16.634 30.044 -4.692 160 HA VAL 21 HA VAL 21 17.149 32.750 -4.066 161 HB VAL 21 HB VAL 21 14.550 31.195 -3.684 162 1HG1 VAL 21 1HG1 VAL 21 15.196 34.158 -3.958 163 2HG1 VAL 21 2HG1 VAL 21 13.557 33.487 -4.121 164 3HG1 VAL 21 3HG1 VAL 21 14.426 33.346 -2.577 165 1HG2 VAL 21 2HG2 VAL 21 15.819 32.580 -6.075 166 2HG2 VAL 21 3HG2 VAL 21 15.262 30.899 -5.957 167 3HG2 VAL 21 1HG2 VAL 21 14.081 32.222 -5.986 168 H ILE 22 H ILE 22 15.801 30.156 -1.939 169 HA ILE 22 HA ILE 22 15.714 31.807 0.402 170 HB ILE 22 HB ILE 22 15.878 28.768 0.128 171 1HG1 ILE 22 1HG1 ILE 22 13.422 30.559 0.452 172 2HG1 ILE 22 2HG1 ILE 22 13.973 29.925 -1.113 173 1HG2 ILE 22 1HG2 ILE 22 16.392 29.597 2.414 174 2HG2 ILE 22 3HG2 ILE 22 14.893 30.553 2.406 175 3HG2 ILE 22 2HG2 ILE 22 14.821 28.776 2.377 176 1HD1 ILE 22 3HD1 ILE 22 13.848 27.591 -0.093 177 2HD1 ILE 22 1HD1 ILE 22 13.013 28.331 1.294 178 3HD1 ILE 22 2HD1 ILE 22 12.288 28.412 -0.326 179 H ASN 23 H ASN 23 18.126 29.514 -0.915 180 HA ASN 23 HA ASN 23 19.930 29.608 1.300 181 1HB ASN 23 1HB ASN 23 19.738 27.919 -0.634 182 2HB ASN 23 2HB ASN 23 20.629 29.100 -1.614 183 1HD2 ASN 23 1HD2 ASN 23 23.211 26.811 -0.379 184 2HD2 ASN 23 2HD2 ASN 23 21.868 26.803 -1.504 185 H LYS 24 H LYS 24 19.234 31.856 -1.289 186 HA LYS 24 HA LYS 24 20.070 33.911 -1.805 187 1HB LYS 24 2HB LYS 24 20.112 34.020 0.800 188 2HB LYS 24 1HB LYS 24 21.871 33.816 0.633 189 1HG LYS 24 2HG LYS 24 21.922 35.787 -0.909 190 2HG LYS 24 1HG LYS 24 20.174 36.006 -0.651 191 1HD LYS 24 2HD LYS 24 20.569 36.301 1.779 192 2HD LYS 24 1HD LYS 24 22.317 36.074 1.523 193 1HE LYS 24 1HE LYS 24 22.350 38.053 0.023 194 2HE LYS 24 2HE LYS 24 20.608 38.282 0.290 195 1HZ LYS 24 1HZ LYS 24 21.073 38.606 2.612 196 2HZ LYS 24 3HZ LYS 24 22.690 38.395 2.362 197 3HZ LYS 24 2HZ LYS 24 21.914 39.691 1.698 198 H THR 25 H THR 25 21.094 31.874 -3.220 199 HA THR 25 HA THR 25 24.055 32.162 -3.216 200 HB THR 25 HB THR 25 23.560 30.326 -5.149 201 HG1 THR 25 HG1 THR 25 21.421 30.083 -3.302 202 1HG2 THR 25 3HG2 THR 25 23.474 29.844 -2.133 203 2HG2 THR 25 1HG2 THR 25 23.818 28.602 -3.362 204 3HG2 THR 25 2HG2 THR 25 24.938 29.967 -3.138 205 H ARG 26 H ARG 26 21.854 31.620 -6.006 206 HA ARG 26 HA ARG 26 23.281 33.752 -7.450 207 1HB ARG 26 2HB ARG 26 22.298 32.859 -9.422 208 2HB ARG 26 1HB ARG 26 22.723 31.451 -8.424 209 1HG ARG 26 1HG ARG 26 20.353 31.372 -7.597 210 2HG ARG 26 2HG ARG 26 19.956 32.725 -8.678 211 1HD ARG 26 2HD ARG 26 19.329 30.732 -9.844 212 2HD ARG 26 1HD ARG 26 20.827 31.315 -10.603 213 HE ARG 26 HE ARG 26 21.366 29.415 -8.485 214 1HH1 ARG 26 2HH1 ARG 26 20.421 29.761 -11.883 215 2HH1 ARG 26 1HH1 ARG 26 20.943 28.156 -12.334 216 1HH2 ARG 26 1HH2 ARG 26 21.904 27.229 -9.061 217 2HH2 ARG 26 2HH2 ARG 26 21.922 26.769 -10.751 218 H PHE 27 H PHE 27 22.161 35.503 -8.535 219 HA PHE 27 HA PHE 27 19.566 36.217 -7.240 220 1HB PHE 27 1HB PHE 27 21.591 37.483 -6.398 221 2HB PHE 27 2HB PHE 27 21.779 38.133 -8.035 222 HD1 PHE 27 HD2 PHE 27 19.460 37.961 -5.108 223 HD2 PHE 27 HD1 PHE 27 20.439 39.968 -8.795 224 HE1 PHE 27 HE2 PHE 27 17.811 39.743 -4.578 225 HE2 PHE 27 HE1 PHE 27 18.789 41.749 -8.259 226 HZ PHE 27 HZ PHE 27 17.475 41.636 -6.156 227 H VAL 28 H VAL 28 18.039 37.224 -8.520 228 HA VAL 28 HA VAL 28 18.672 37.606 -11.402 229 HB VAL 28 HB VAL 28 16.071 36.330 -10.461 230 1HG1 VAL 28 3HG1 VAL 28 17.558 36.614 -13.099 231 2HG1 VAL 28 2HG1 VAL 28 16.271 35.408 -12.877 232 3HG1 VAL 28 1HG1 VAL 28 15.906 37.134 -12.695 233 1HG2 VAL 28 2HG2 VAL 28 18.660 34.920 -11.262 234 2HG2 VAL 28 3HG2 VAL 28 17.821 34.800 -9.697 235 3HG2 VAL 28 1HG2 VAL 28 17.072 34.124 -11.159 236 H ALA 29 H ALA 29 16.680 38.829 -12.418 237 HA ALA 29 HA ALA 29 16.407 41.331 -11.269 238 1HB ALA 29 1HB ALA 29 15.786 40.764 -13.593 239 2HB ALA 29 3HB ALA 29 14.385 39.840 -12.996 240 3HB ALA 29 2HB ALA 29 14.455 41.603 -12.761 241 H GLU 30 H GLU 30 14.794 42.398 -10.061 242 HA GLU 30 HA GLU 30 13.887 41.128 -7.751 243 1HB GLU 30 1HB GLU 30 12.970 43.617 -9.234 244 2HB GLU 30 2HB GLU 30 12.236 43.123 -7.692 245 1HG GLU 30 2HG GLU 30 14.022 44.700 -7.217 246 2HG GLU 30 1HG GLU 30 14.524 43.095 -6.656 247 H GLU 31 H GLU 31 12.396 41.221 -10.960 248 HA GLU 31 HA GLU 31 9.735 40.595 -10.289 249 1HB GLU 31 1HB GLU 31 10.609 41.229 -12.552 250 2HB GLU 31 2HB GLU 31 11.344 39.615 -12.689 251 1HG GLU 31 2HG GLU 31 9.134 38.561 -12.490 252 2HG GLU 31 1HG GLU 31 8.375 40.147 -12.233 253 H THR 32 H THR 32 12.554 38.380 -10.891 254 HA THR 32 HA THR 32 11.048 35.977 -10.556 255 HB THR 32 HB THR 32 14.004 36.392 -9.990 256 HG1 THR 32 HG1 THR 32 12.618 36.100 -12.450 257 1HG2 THR 32 1HG2 THR 32 12.385 34.054 -11.097 258 2HG2 THR 32 2HG2 THR 32 14.151 34.078 -10.889 259 3HG2 THR 32 3HG2 THR 32 13.086 34.155 -9.466 260 H ARG 33 H ARG 33 13.157 37.842 -8.297 261 HA ARG 33 HA ARG 33 12.898 36.150 -6.064 262 1HB ARG 33 1HB ARG 33 13.231 39.177 -6.259 263 2HB ARG 33 2HB ARG 33 13.423 38.252 -4.752 264 1HG ARG 33 2HG ARG 33 14.989 37.513 -7.251 265 2HG ARG 33 1HG ARG 33 15.562 38.789 -6.156 266 1HD ARG 33 1HD ARG 33 15.845 37.312 -4.351 267 2HD ARG 33 2HD ARG 33 14.753 36.097 -5.037 268 HE ARG 33 HE ARG 33 17.601 36.405 -5.565 269 1HH1 ARG 33 1HH2 ARG 33 14.570 35.476 -7.124 270 2HH1 ARG 33 2HH2 ARG 33 15.276 34.165 -8.039 271 1HH2 ARG 33 2HH1 ARG 33 18.500 34.523 -6.620 272 2HH2 ARG 33 1HH1 ARG 33 17.524 33.661 -7.792 273 H ASN 34 H ASN 34 10.922 39.008 -6.996 274 HA ASN 34 HA ASN 34 9.124 38.917 -4.824 275 1HB ASN 34 2HB ASN 34 9.324 40.836 -6.327 276 2HB ASN 34 1HB ASN 34 8.736 39.864 -7.693 277 1HD2 ASN 34 1HD2 ASN 34 6.103 41.159 -4.756 278 2HD2 ASN 34 2HD2 ASN 34 7.824 41.100 -4.445 279 H ALA 35 H ALA 35 8.884 37.432 -8.112 280 HA ALA 35 HA ALA 35 6.314 36.311 -7.803 281 1HB ALA 35 1HB ALA 35 8.705 35.292 -9.392 282 2HB ALA 35 2HB ALA 35 7.014 34.788 -9.629 283 3HB ALA 35 3HB ALA 35 7.494 36.470 -9.952 284 H VAL 36 H VAL 36 9.551 34.934 -7.008 285 HA VAL 36 HA VAL 36 8.640 32.351 -6.264 286 HB VAL 36 HB VAL 36 11.053 34.015 -5.436 287 1HG1 VAL 36 1HG1 VAL 36 10.298 31.143 -4.762 288 2HG1 VAL 36 2HG1 VAL 36 11.977 31.731 -4.721 289 3HG1 VAL 36 3HG1 VAL 36 10.759 32.445 -3.640 290 1HG2 VAL 36 3HG2 VAL 36 10.603 33.075 -7.861 291 2HG2 VAL 36 1HG2 VAL 36 12.202 32.850 -7.120 292 3HG2 VAL 36 2HG2 VAL 36 11.032 31.513 -7.134 293 H TRP 37 H TRP 37 9.438 35.184 -4.138 294 HA TRP 37 HA TRP 37 8.564 33.940 -1.742 295 1HB TRP 37 2HB TRP 37 8.786 36.855 -2.550 296 2HB TRP 37 1HB TRP 37 8.438 36.314 -0.901 297 HD1 TRP 37 HD1 TRP 37 11.195 37.536 -2.734 298 HE1 TRP 37 HE1 TRP 37 13.489 36.753 -1.864 299 HE3 TRP 37 HE3 TRP 37 9.661 33.615 0.186 300 HZ2 TRP 37 HZ2 TRP 37 14.507 34.712 -0.144 301 HZ3 TRP 37 HZ3 TRP 37 11.334 32.275 1.429 302 HH2 TRP 37 HH2 TRP 37 13.751 32.819 1.269 303 H ALA 38 H ALA 38 6.799 35.943 -4.138 304 HA ALA 38 HA ALA 38 4.405 36.246 -2.646 305 1HB ALA 38 3HB ALA 38 4.855 36.073 -5.656 306 2HB ALA 38 2HB ALA 38 3.367 36.656 -4.871 307 3HB ALA 38 1HB ALA 38 4.890 37.551 -4.663 308 H ALA 39 H ALA 39 5.306 33.801 -5.154 309 HA ALA 39 HA ALA 39 2.942 32.279 -5.030 310 1HB ALA 39 1HB ALA 39 5.805 31.380 -5.570 311 2HB ALA 39 3HB ALA 39 4.337 30.465 -5.985 312 3HB ALA 39 2HB ALA 39 4.664 32.028 -6.772 313 H ILE 40 H ILE 40 5.981 31.983 -3.110 314 HA ILE 40 HA ILE 40 5.323 29.634 -1.709 315 HB ILE 40 HB ILE 40 7.059 32.044 -1.103 316 1HG1 ILE 40 2HG1 ILE 40 7.802 29.112 -1.429 317 2HG1 ILE 40 1HG1 ILE 40 7.585 30.181 -2.831 318 1HG2 ILE 40 2HG2 ILE 40 6.500 29.636 0.673 319 2HG2 ILE 40 1HG2 ILE 40 7.961 30.633 0.831 320 3HG2 ILE 40 3HG2 ILE 40 6.364 31.354 1.099 321 1HD1 ILE 40 1HD1 ILE 40 9.272 31.757 -1.805 322 2HD1 ILE 40 2HD1 ILE 40 9.579 30.534 -0.552 323 3HD1 ILE 40 3HD1 ILE 40 9.942 30.173 -2.253 324 H LYS 41 H LYS 41 4.317 33.029 -1.096 325 HA LYS 41 HA LYS 41 3.123 32.351 1.481 326 1HB LYS 41 1HB LYS 41 3.641 34.772 -0.149 327 2HB LYS 41 2HB LYS 41 2.086 34.806 0.710 328 1HG LYS 41 1HG LYS 41 3.810 35.767 2.145 329 2HG LYS 41 2HG LYS 41 3.271 34.217 2.831 330 1HD LYS 41 1HD LYS 41 5.241 33.082 1.896 331 2HD LYS 41 2HD LYS 41 5.745 34.574 1.074 332 1HE LYS 41 2HE LYS 41 7.049 34.319 3.114 333 2HE LYS 41 1HE LYS 41 5.939 35.694 3.307 334 1HZ LYS 41 2HZ LYS 41 5.454 32.977 4.319 335 2HZ LYS 41 1HZ LYS 41 5.992 34.246 5.226 336 3HZ LYS 41 3HZ LYS 41 4.488 34.292 4.553 337 H GLU 42 H GLU 42 1.993 33.100 -1.841 338 HA GLU 42 HA GLU 42 -0.757 33.067 -1.299 339 1HB GLU 42 2HB GLU 42 0.870 32.443 -3.782 340 2HB GLU 42 1HB GLU 42 -0.909 32.467 -3.793 341 1HG GLU 42 2HG GLU 42 0.746 34.799 -2.749 342 2HG GLU 42 1HG GLU 42 0.278 34.652 -4.455 343 H LEU 43 H LEU 43 1.417 30.378 -2.319 344 HA LEU 43 HA LEU 43 -0.785 28.461 -2.233 345 1HB LEU 43 2HB LEU 43 2.178 28.347 -2.837 346 2HB LEU 43 1HB LEU 43 1.265 26.854 -2.542 347 HG LEU 43 HG LEU 43 -0.447 27.848 -4.284 348 1HD1 LEU 43 1HD1 LEU 43 2.120 29.344 -4.983 349 2HD1 LEU 43 2HD1 LEU 43 0.686 29.224 -6.027 350 3HD1 LEU 43 3HD1 LEU 43 0.582 30.079 -4.475 351 1HD2 LEU 43 2HD2 LEU 43 0.922 25.818 -4.628 352 2HD2 LEU 43 3HD2 LEU 43 0.811 26.779 -6.118 353 3HD2 LEU 43 1HD2 LEU 43 2.294 26.827 -5.137 354 H HIS 44 H HIS 44 0.954 29.990 0.189 355 HA HIS 44 HA HIS 44 1.240 29.579 2.423 356 1HB HIS 44 2HB HIS 44 -0.646 27.242 2.041 357 2HB HIS 44 1HB HIS 44 -0.334 28.137 3.533 358 HD1 HIS 44 HD1 HIS 44 -0.529 30.998 1.777 359 HD2 HIS 44 HD2 HIS 44 -3.410 28.003 2.281 360 HE1 HIS 44 HE1 HIS 44 -2.812 32.040 1.355 361 H TYR 45 H TYR 45 3.021 28.271 0.475 362 HA TYR 45 HA TYR 45 3.628 25.597 1.239 363 1HB TYR 45 2HB TYR 45 4.541 26.395 -0.778 364 2HB TYR 45 1HB TYR 45 5.188 27.859 -0.028 365 HD1 TYR 45 HD2 TYR 45 7.233 27.741 1.407 366 HD2 TYR 45 HD1 TYR 45 5.790 24.317 -0.782 367 HE1 TYR 45 HE2 TYR 45 9.426 26.628 1.709 368 HE2 TYR 45 HE1 TYR 45 7.988 23.205 -0.452 369 HH TYR 45 HH TYR 45 10.686 24.764 1.300 370 H SER 46 H SER 46 4.787 24.741 2.910 371 HA SER 46 HA SER 46 6.528 26.392 4.557 372 1HB SER 46 1HB SER 46 4.303 26.970 5.473 373 2HB SER 46 2HB SER 46 3.957 25.239 5.716 374 HG SER 46 HG SER 46 6.021 26.777 6.923 375 HA PRO 47 HA PRO 47 8.017 22.140 4.531 376 1HB PRO 47 2HB PRO 47 10.491 22.739 5.719 377 2HB PRO 47 1HB PRO 47 10.141 22.789 3.970 378 1HG PRO 47 1HG PRO 47 10.500 25.035 5.875 379 2HG PRO 47 2HG PRO 47 10.613 25.028 4.092 380 1HD PRO 47 1HD PRO 47 8.437 25.989 5.686 381 2HD PRO 47 2HD PRO 47 8.474 25.798 3.906 382 H SER 48 H SER 48 6.194 22.025 6.226 383 HA SER 48 HA SER 48 6.975 22.260 9.025 384 1HB SER 48 1HB SER 48 4.662 21.183 9.316 385 2HB SER 48 2HB SER 48 4.704 22.769 8.512 386 HG SER 48 HG SER 48 4.376 21.812 6.577 387 H ALA 49 H ALA 49 5.935 19.533 6.892 388 HA ALA 49 HA ALA 49 6.919 17.569 8.814 389 1HB ALA 49 3HB ALA 49 4.870 17.192 7.482 390 2HB ALA 49 2HB ALA 49 5.831 17.267 5.985 391 3HB ALA 49 1HB ALA 49 6.096 15.948 7.149 392 H VAL 50 H VAL 50 9.079 19.126 8.282 393 HA VAL 50 HA VAL 50 10.604 18.183 6.011 394 HB VAL 50 HB VAL 50 10.895 20.437 6.957 395 1HG1 VAL 50 1HG1 VAL 50 10.623 19.476 9.424 396 2HG1 VAL 50 3HG1 VAL 50 12.392 19.319 9.327 397 3HG1 VAL 50 2HG1 VAL 50 11.629 20.908 9.115 398 1HG2 VAL 50 2HG2 VAL 50 12.757 19.338 5.737 399 2HG2 VAL 50 1HG2 VAL 50 13.355 20.453 6.989 400 3HG2 VAL 50 3HG2 VAL 50 13.381 18.699 7.277 401 H ALA 51 H ALA 51 10.818 15.979 6.032 402 HA ALA 51 HA ALA 51 11.632 13.923 6.598 403 1HB ALA 51 3HB ALA 51 13.769 15.237 6.523 404 2HB ALA 51 1HB ALA 51 13.638 15.481 8.282 405 3HB ALA 51 2HB ALA 51 13.829 13.840 7.622 406 H ARG 52 H ARG 52 9.390 14.770 8.086 407 HA ARG 52 HA ARG 52 9.660 13.007 10.394 408 1HB ARG 52 2HB ARG 52 8.864 14.714 12.032 409 2HB ARG 52 1HB ARG 52 10.485 15.077 11.401 410 1HG ARG 52 1HG ARG 52 9.598 16.745 9.881 411 2HG ARG 52 2HG ARG 52 7.928 16.284 10.262 412 1HD ARG 52 2HD ARG 52 9.887 17.332 12.336 413 2HD ARG 52 1HD ARG 52 8.768 18.376 11.430 414 HE ARG 52 HE ARG 52 7.341 16.191 12.633 415 1HH1 ARG 52 2HH2 ARG 52 8.958 19.245 13.405 416 2HH1 ARG 52 1HH2 ARG 52 7.967 19.575 14.805 417 1HH2 ARG 52 1HH1 ARG 52 6.022 16.638 14.475 418 2HH2 ARG 52 2HH1 ARG 52 6.289 18.089 15.414 419 H SER 53 H SER 53 8.206 12.916 7.931 420 HA SER 53 HA SER 53 5.526 13.843 8.179 421 1HB SER 53 1HB SER 53 6.540 11.394 6.678 422 2HB SER 53 2HB SER 53 5.079 12.349 6.325 423 HG SER 53 HG SER 53 6.497 14.142 5.952 424 H LEU 54 H LEU 54 4.037 13.246 9.647 425 HA LEU 54 HA LEU 54 4.379 11.025 11.406 426 1HB LEU 54 1HB LEU 54 3.098 13.034 12.015 427 2HB LEU 54 2HB LEU 54 1.930 12.709 10.715 428 HG LEU 54 HG LEU 54 1.322 10.550 11.825 429 1HD1 LEU 54 1HD1 LEU 54 3.331 11.532 13.895 430 2HD1 LEU 54 2HD1 LEU 54 2.102 10.293 14.243 431 3HD1 LEU 54 3HD1 LEU 54 3.346 9.987 13.013 432 1HD2 LEU 54 2HD2 LEU 54 0.063 12.633 12.309 433 2HD2 LEU 54 1HD2 LEU 54 0.115 11.557 13.726 434 3HD2 LEU 54 3HD2 LEU 54 1.175 12.985 13.654 435 H LYS 55 H LYS 55 4.051 8.918 11.022 436 HA LYS 55 HA LYS 55 1.913 8.093 9.129 437 1HB LYS 55 2HB LYS 55 4.841 7.252 9.044 438 2HB LYS 55 1HB LYS 55 3.535 6.344 8.244 439 1HG LYS 55 1HG LYS 55 2.910 8.414 6.981 440 2HG LYS 55 2HG LYS 55 4.292 9.254 7.723 441 1HD LYS 55 1HD LYS 55 5.845 7.609 6.731 442 2HD LYS 55 2HD LYS 55 4.471 6.735 6.010 443 1HE LYS 55 1HE LYS 55 3.867 8.745 4.702 444 2HE LYS 55 2HE LYS 55 5.214 9.640 5.437 445 1HZ LYS 55 3HZ LYS 55 6.714 8.064 4.445 446 2HZ LYS 55 1HZ LYS 55 5.461 7.242 3.757 447 3HZ LYS 55 2HZ LYS 55 5.788 8.789 3.290 448 H VAL 56 H VAL 56 4.466 6.981 11.419 449 HA VAL 56 HA VAL 56 2.423 5.271 12.751 450 HB VAL 56 HB VAL 56 5.287 4.472 12.041 451 1HG1 VAL 56 2HG1 VAL 56 3.046 3.009 13.512 452 2HG1 VAL 56 1HG1 VAL 56 4.571 2.259 12.985 453 3HG1 VAL 56 3HG1 VAL 56 4.594 3.550 14.205 454 1HG2 VAL 56 3HG2 VAL 56 2.576 3.532 11.001 455 2HG2 VAL 56 1HG2 VAL 56 3.851 4.353 10.070 456 3HG2 VAL 56 2HG2 VAL 56 4.117 2.703 10.676 No H/Q in entry = 456 Start of MODEL 15 Raw file had 466 H/Q atoms Start of MODEL 15 1 1H MET 1 1H MET 1 1.070 15.219 -3.404 2 2H MET 1 2H MET 1 1.341 14.552 -4.887 3 3H MET 1 3H MET 1 2.516 15.451 -4.159 4 HA MET 1 HA MET 1 1.580 16.767 -5.833 5 1HB MET 1 1HB MET 1 -0.817 17.248 -5.898 6 2HB MET 1 2HB MET 1 -0.548 15.494 -6.003 7 1HG MET 1 1HG MET 1 -0.986 15.307 -3.555 8 2HG MET 1 2HG MET 1 -1.308 17.046 -3.492 9 1HE MET 1 3HE MET 1 -3.567 16.580 -2.277 10 2HE MET 1 2HE MET 1 -4.827 15.483 -2.889 11 3HE MET 1 1HE MET 1 -3.262 14.827 -2.352 12 H ALA 2 H ALA 2 0.879 19.051 -5.549 13 HA ALA 2 HA ALA 2 1.035 21.047 -4.459 14 1HB ALA 2 2HB ALA 2 -0.935 20.002 -3.228 15 2HB ALA 2 3HB ALA 2 0.210 19.578 -1.933 16 3HB ALA 2 1HB ALA 2 -0.066 21.283 -2.352 17 H THR 3 H THR 3 1.931 21.991 -2.161 18 HA THR 3 HA THR 3 3.613 22.204 -0.618 19 HB THR 3 HB THR 3 5.055 19.745 -1.670 20 HG1 THR 3 HG1 THR 3 3.051 18.940 -1.327 21 1HG2 THR 3 1HG2 THR 3 5.013 21.410 0.816 22 2HG2 THR 3 3HG2 THR 3 5.202 19.656 1.032 23 3HG2 THR 3 2HG2 THR 3 6.363 20.556 0.034 24 H ILE 4 H ILE 4 6.284 22.234 -0.806 25 HA ILE 4 HA ILE 4 6.912 24.283 -2.561 26 HB ILE 4 HB ILE 4 8.258 23.459 -0.597 27 1HG1 ILE 4 2HG1 ILE 4 9.869 23.707 -3.173 28 2HG1 ILE 4 1HG1 ILE 4 9.096 25.084 -2.354 29 1HG2 ILE 4 2HG2 ILE 4 8.198 21.021 -1.388 30 2HG2 ILE 4 3HG2 ILE 4 9.446 21.470 -2.572 31 3HG2 ILE 4 1HG2 ILE 4 9.776 21.615 -0.831 32 1HD1 ILE 4 3HD1 ILE 4 10.384 24.489 -0.270 33 2HD1 ILE 4 1HD1 ILE 4 11.248 23.251 -1.212 34 3HD1 ILE 4 2HD1 ILE 4 11.417 24.969 -1.636 35 H LYS 5 H LYS 5 6.747 20.816 -3.174 36 HA LYS 5 HA LYS 5 8.244 20.623 -5.542 37 1HB LYS 5 1HB LYS 5 5.762 19.187 -4.527 38 2HB LYS 5 2HB LYS 5 6.618 18.714 -6.006 39 1HG LYS 5 1HG LYS 5 8.747 18.571 -4.599 40 2HG LYS 5 2HG LYS 5 7.720 18.801 -3.164 41 1HD LYS 5 2HD LYS 5 7.911 16.451 -3.333 42 2HD LYS 5 1HD LYS 5 6.335 16.795 -4.087 43 1HE LYS 5 2HE LYS 5 7.334 16.679 -6.322 44 2HE LYS 5 1HE LYS 5 8.958 16.500 -5.625 45 1HZ LYS 5 2HZ LYS 5 8.246 14.429 -4.671 46 2HZ LYS 5 1HZ LYS 5 6.742 14.595 -5.327 47 3HZ LYS 5 3HZ LYS 5 8.053 14.409 -6.309 48 H ASP 6 H ASP 6 4.648 21.056 -5.220 49 HA ASP 6 HA ASP 6 4.354 21.558 -8.051 50 1HB ASP 6 1HB ASP 6 2.548 21.980 -5.650 51 2HB ASP 6 2HB ASP 6 2.038 22.302 -7.317 52 H VAL 7 H VAL 7 4.518 23.644 -5.134 53 HA VAL 7 HA VAL 7 3.878 26.108 -6.323 54 HB VAL 7 HB VAL 7 5.742 25.358 -4.039 55 1HG1 VAL 7 2HG1 VAL 7 4.788 28.110 -4.939 56 2HG1 VAL 7 1HG1 VAL 7 5.552 27.766 -3.372 57 3HG1 VAL 7 3HG1 VAL 7 6.473 27.537 -4.873 58 1HG2 VAL 7 2HG2 VAL 7 3.296 24.874 -3.797 59 2HG2 VAL 7 3HG2 VAL 7 3.865 26.111 -2.653 60 3HG2 VAL 7 1HG2 VAL 7 2.958 26.590 -4.105 61 H ALA 8 H ALA 8 7.083 24.489 -6.010 62 HA ALA 8 HA ALA 8 8.638 26.552 -7.137 63 1HB ALA 8 3HB ALA 8 9.000 23.529 -7.138 64 2HB ALA 8 2HB ALA 8 10.253 24.692 -7.624 65 3HB ALA 8 1HB ALA 8 9.644 24.694 -5.954 66 H LYS 9 H LYS 9 7.275 23.612 -8.762 67 HA LYS 9 HA LYS 9 8.212 24.391 -11.351 68 1HB LYS 9 1HB LYS 9 7.155 22.108 -10.237 69 2HB LYS 9 2HB LYS 9 5.778 22.679 -11.210 70 1HG LYS 9 1HG LYS 9 7.343 22.907 -13.175 71 2HG LYS 9 2HG LYS 9 8.629 22.180 -12.176 72 1HD LYS 9 1HD LYS 9 7.229 20.151 -11.863 73 2HD LYS 9 2HD LYS 9 5.958 20.877 -12.879 74 1HE LYS 9 2HE LYS 9 7.542 20.996 -14.780 75 2HE LYS 9 1HE LYS 9 8.819 20.286 -13.766 76 1HZ LYS 9 3HZ LYS 9 6.280 18.984 -14.473 77 2HZ LYS 9 1HZ LYS 9 7.749 18.659 -15.151 78 3HZ LYS 9 2HZ LYS 9 7.485 18.325 -13.557 79 H ARG 10 H ARG 10 5.313 25.233 -9.493 80 HA ARG 10 HA ARG 10 3.817 26.245 -11.755 81 1HB ARG 10 1HB ARG 10 2.649 25.618 -9.727 82 2HB ARG 10 2HB ARG 10 3.648 26.709 -8.744 83 1HG ARG 10 2HG ARG 10 2.201 27.981 -11.031 84 2HG ARG 10 1HG ARG 10 1.182 27.382 -9.703 85 1HD ARG 10 2HD ARG 10 2.265 28.762 -8.091 86 2HD ARG 10 1HD ARG 10 3.639 29.080 -9.157 87 HE ARG 10 HE ARG 10 2.332 30.612 -10.423 88 1HH1 ARG 10 2HH1 ARG 10 0.337 29.054 -7.945 89 2HH1 ARG 10 1HH1 ARG 10 -0.722 30.437 -7.738 90 1HH2 ARG 10 1HH2 ARG 10 0.876 32.398 -10.187 91 2HH2 ARG 10 2HH2 ARG 10 -0.410 32.329 -8.995 92 H ALA 11 H ALA 11 6.214 27.534 -9.455 93 HA ALA 11 HA ALA 11 5.859 30.290 -10.306 94 1HB ALA 11 1HB ALA 11 6.566 29.684 -8.021 95 2HB ALA 11 2HB ALA 11 8.046 28.937 -8.671 96 3HB ALA 11 3HB ALA 11 7.792 30.692 -8.827 97 H ASN 12 H ASN 12 8.233 27.642 -11.001 98 HA ASN 12 HA ASN 12 9.041 29.058 -13.426 99 1HB ASN 12 1HB ASN 12 11.305 29.401 -12.833 100 2HB ASN 12 2HB ASN 12 10.385 29.994 -11.441 101 1HD2 ASN 12 1HD2 ASN 12 11.286 27.115 -9.351 102 2HD2 ASN 12 2HD2 ASN 12 9.877 28.069 -9.776 103 H VAL 13 H VAL 13 11.590 27.487 -13.379 104 HA VAL 13 HA VAL 13 10.590 25.145 -14.705 105 HB VAL 13 HB VAL 13 13.419 25.922 -13.851 106 1HG1 VAL 13 2HG1 VAL 13 12.359 23.879 -15.860 107 2HG1 VAL 13 3HG1 VAL 13 14.065 24.364 -15.714 108 3HG1 VAL 13 1HG1 VAL 13 13.263 23.531 -14.366 109 1HG2 VAL 13 1HG2 VAL 13 11.859 26.360 -16.440 110 2HG2 VAL 13 2HG2 VAL 13 12.428 27.620 -15.318 111 3HG2 VAL 13 3HG2 VAL 13 13.601 26.658 -16.245 112 H SER 14 H SER 14 12.550 25.621 -11.663 113 HA SER 14 HA SER 14 11.233 23.266 -10.491 114 1HB SER 14 2HB SER 14 14.234 23.279 -11.058 115 2HB SER 14 1HB SER 14 13.356 22.045 -10.126 116 HG SER 14 HG SER 14 12.015 22.132 -12.279 117 H THR 15 H THR 15 12.556 22.750 -8.317 118 HA THR 15 HA THR 15 12.264 25.068 -6.668 119 HB THR 15 HB THR 15 13.784 22.572 -5.869 120 HG1 THR 15 HG1 THR 15 11.746 21.586 -5.611 121 1HG2 THR 15 2HG2 THR 15 11.760 24.416 -4.521 122 2HG2 THR 15 3HG2 THR 15 12.400 22.927 -3.787 123 3HG2 THR 15 1HG2 THR 15 13.494 24.279 -4.150 124 H THR 16 H THR 16 14.765 24.329 -8.808 125 HA THR 16 HA THR 16 17.109 24.874 -7.343 126 HB THR 16 HB THR 16 17.930 25.696 -9.636 127 HG1 THR 16 HG1 THR 16 16.465 25.312 -11.327 128 1HG2 THR 16 3HG2 THR 16 18.152 23.349 -8.857 129 2HG2 THR 16 1HG2 THR 16 16.521 22.993 -9.471 130 3HG2 THR 16 2HG2 THR 16 17.824 23.420 -10.604 131 H THR 17 H THR 17 15.058 27.145 -9.283 132 HA THR 17 HA THR 17 16.481 29.474 -8.524 133 HB THR 17 HB THR 17 14.505 28.904 -10.319 134 HG1 THR 17 HG1 THR 17 14.529 31.164 -10.656 135 1HG2 THR 17 2HG2 THR 17 12.748 28.936 -8.533 136 2HG2 THR 17 3HG2 THR 17 13.189 30.620 -8.160 137 3HG2 THR 17 1HG2 THR 17 12.510 30.212 -9.748 138 H VAL 18 H VAL 18 13.841 27.691 -6.910 139 HA VAL 18 HA VAL 18 13.185 29.722 -5.009 140 HB VAL 18 HB VAL 18 12.975 26.685 -4.791 141 1HG1 VAL 18 3HG1 VAL 18 11.651 28.954 -3.247 142 2HG1 VAL 18 2HG1 VAL 18 11.164 27.245 -3.146 143 3HG1 VAL 18 1HG1 VAL 18 12.780 27.742 -2.599 144 1HG2 VAL 18 1HG2 VAL 18 11.025 28.816 -5.770 145 2HG2 VAL 18 2HG2 VAL 18 11.762 27.525 -6.747 146 3HG2 VAL 18 3HG2 VAL 18 10.597 27.116 -5.468 147 H SER 19 H SER 19 15.472 26.940 -4.942 148 HA SER 19 HA SER 19 16.460 27.367 -2.317 149 1HB SER 19 2HB SER 19 17.938 26.255 -4.739 150 2HB SER 19 1HB SER 19 18.335 25.976 -3.029 151 HG SER 19 HG SER 19 15.968 25.193 -4.399 152 H HIS 20 H HIS 20 17.483 28.648 -5.514 153 HA HIS 20 HA HIS 20 19.780 30.049 -4.654 154 1HB HIS 20 2HB HIS 20 17.804 30.765 -6.848 155 2HB HIS 20 1HB HIS 20 19.442 31.413 -6.681 156 HD1 HIS 20 HD1 HIS 20 19.008 30.108 -9.305 157 HD2 HIS 20 HD2 HIS 20 20.057 27.864 -5.931 158 HE1 HIS 20 HE1 HIS 20 20.030 27.925 -10.116 159 H VAL 21 H VAL 21 16.334 31.017 -4.762 160 HA VAL 21 HA VAL 21 16.803 33.722 -3.922 161 HB VAL 21 HB VAL 21 14.410 31.878 -4.117 162 1HG1 VAL 21 1HG1 VAL 21 14.526 34.619 -2.803 163 2HG1 VAL 21 3HG1 VAL 21 13.029 33.942 -3.483 164 3HG1 VAL 21 2HG1 VAL 21 13.848 33.112 -2.141 165 1HG2 VAL 21 3HG2 VAL 21 15.345 32.992 -6.139 166 2HG2 VAL 21 1HG2 VAL 21 13.706 33.568 -5.763 167 3HG2 VAL 21 2HG2 VAL 21 15.116 34.571 -5.356 168 H ILE 22 H ILE 22 16.093 30.678 -2.135 169 HA ILE 22 HA ILE 22 15.467 31.887 0.343 170 HB ILE 22 HB ILE 22 16.518 29.156 -0.444 171 1HG1 ILE 22 2HG1 ILE 22 13.901 29.942 0.893 172 2HG1 ILE 22 1HG1 ILE 22 14.106 30.056 -0.868 173 1HG2 ILE 22 1HG2 ILE 22 15.907 30.248 2.340 174 2HG2 ILE 22 2HG2 ILE 22 15.955 28.513 1.963 175 3HG2 ILE 22 3HG2 ILE 22 17.421 29.495 1.784 176 1HD1 ILE 22 1HD1 ILE 22 14.720 27.649 -0.946 177 2HD1 ILE 22 3HD1 ILE 22 14.476 27.535 0.809 178 3HD1 ILE 22 2HD1 ILE 22 13.101 27.892 -0.256 179 H ASN 23 H ASN 23 18.683 30.438 -0.639 180 HA ASN 23 HA ASN 23 19.864 32.081 1.574 181 1HB ASN 23 1HB ASN 23 21.558 30.349 1.789 182 2HB ASN 23 2HB ASN 23 19.938 29.636 1.926 183 1HD2 ASN 23 1HD2 ASN 23 22.380 28.747 -1.295 184 2HD2 ASN 23 2HD2 ASN 23 22.767 30.058 -0.196 185 H LYS 24 H LYS 24 19.430 32.759 -1.419 186 HA LYS 24 HA LYS 24 20.590 33.869 -3.056 187 1HB LYS 24 2HB LYS 24 21.134 35.160 -0.860 188 2HB LYS 24 1HB LYS 24 22.748 34.434 -1.013 189 1HG LYS 24 1HG LYS 24 22.853 35.359 -3.376 190 2HG LYS 24 2HG LYS 24 21.311 36.188 -3.058 191 1HD LYS 24 1HD LYS 24 22.962 37.826 -2.594 192 2HD LYS 24 2HD LYS 24 22.494 37.213 -0.991 193 1HE LYS 24 1HE LYS 24 24.458 35.737 -0.946 194 2HE LYS 24 2HE LYS 24 24.891 36.218 -2.600 195 1HZ LYS 24 3HZ LYS 24 24.797 38.003 -0.268 196 2HZ LYS 24 2HZ LYS 24 26.163 37.396 -0.964 197 3HZ LYS 24 1HZ LYS 24 25.206 38.445 -1.804 198 H THR 25 H THR 25 20.993 31.099 -3.170 199 HA THR 25 HA THR 25 23.773 30.373 -3.236 200 HB THR 25 HB THR 25 21.763 29.046 -5.039 201 HG1 THR 25 HG1 THR 25 20.879 28.020 -3.211 202 1HG2 THR 25 1HG2 THR 25 24.076 28.178 -4.779 203 2HG2 THR 25 3HG2 THR 25 23.812 28.022 -3.025 204 3HG2 THR 25 2HG2 THR 25 22.870 27.026 -4.159 205 H ARG 26 H ARG 26 21.504 31.795 -5.580 206 HA ARG 26 HA ARG 26 23.792 32.429 -7.347 207 1HB ARG 26 1HB ARG 26 22.357 30.261 -7.989 208 2HB ARG 26 2HB ARG 26 21.213 31.484 -8.589 209 1HG ARG 26 2HG ARG 26 22.570 31.063 -10.468 210 2HG ARG 26 1HG ARG 26 23.309 32.523 -9.773 211 1HD ARG 26 1HD ARG 26 24.982 31.116 -8.599 212 2HD ARG 26 2HD ARG 26 24.226 29.654 -9.273 213 HE ARG 26 HE ARG 26 24.886 31.387 -11.423 214 1HH1 ARG 26 2HH2 ARG 26 26.462 29.442 -8.917 215 2HH1 ARG 26 1HH2 ARG 26 27.890 29.120 -9.871 216 1HH2 ARG 26 2HH1 ARG 26 26.781 30.972 -12.676 217 2HH2 ARG 26 1HH1 ARG 26 28.078 30.002 -12.011 218 H PHE 27 H PHE 27 23.547 34.404 -8.413 219 HA PHE 27 HA PHE 27 21.703 36.257 -7.232 220 1HB PHE 27 1HB PHE 27 23.845 37.027 -8.016 221 2HB PHE 27 2HB PHE 27 23.545 36.393 -9.644 222 HD1 PHE 27 HD1 PHE 27 22.130 38.838 -7.153 223 HD2 PHE 27 HD2 PHE 27 22.696 37.823 -11.300 224 HE1 PHE 27 HE1 PHE 27 21.134 41.013 -7.821 225 HE2 PHE 27 HE2 PHE 27 21.701 40.001 -11.966 226 HZ PHE 27 HZ PHE 27 20.919 41.594 -10.227 227 H VAL 28 H VAL 28 19.765 37.018 -7.920 228 HA VAL 28 HA VAL 28 18.777 36.280 -10.612 229 HB VAL 28 HB VAL 28 16.545 35.702 -9.525 230 1HG1 VAL 28 3HG1 VAL 28 18.132 34.005 -10.470 231 2HG1 VAL 28 1HG1 VAL 28 18.875 33.846 -8.861 232 3HG1 VAL 28 2HG1 VAL 28 17.178 33.376 -9.106 233 1HG2 VAL 28 3HG2 VAL 28 17.080 36.661 -7.277 234 2HG2 VAL 28 2HG2 VAL 28 16.572 34.960 -7.187 235 3HG2 VAL 28 1HG2 VAL 28 18.293 35.380 -7.040 236 H ALA 29 H ALA 29 17.058 37.662 -11.334 237 HA ALA 29 HA ALA 29 17.346 40.375 -10.475 238 1HB ALA 29 2HB ALA 29 16.731 39.709 -12.779 239 2HB ALA 29 3HB ALA 29 15.190 39.046 -12.177 240 3HB ALA 29 1HB ALA 29 15.509 40.795 -12.074 241 H GLU 30 H GLU 30 15.604 41.757 -9.646 242 HA GLU 30 HA GLU 30 14.548 40.915 -7.198 243 1HB GLU 30 1HB GLU 30 13.293 43.030 -9.004 244 2HB GLU 30 2HB GLU 30 13.264 42.960 -7.228 245 1HG GLU 30 2HG GLU 30 15.680 43.494 -9.015 246 2HG GLU 30 1HG GLU 30 14.902 44.619 -7.890 247 H GLU 31 H GLU 31 13.077 40.915 -10.453 248 HA GLU 31 HA GLU 31 10.441 40.269 -9.835 249 1HB GLU 31 2HB GLU 31 12.190 39.387 -12.170 250 2HB GLU 31 1HB GLU 31 10.418 39.229 -12.121 251 1HG GLU 31 1HG GLU 31 10.203 41.678 -11.820 252 2HG GLU 31 2HG GLU 31 11.972 41.843 -11.866 253 H THR 32 H THR 32 13.230 37.989 -10.310 254 HA THR 32 HA THR 32 11.703 35.615 -10.038 255 HB THR 32 HB THR 32 14.442 35.492 -8.950 256 HG1 THR 32 HG1 THR 32 14.876 37.218 -10.236 257 1HG2 THR 32 2HG2 THR 32 13.156 33.567 -9.852 258 2HG2 THR 32 1HG2 THR 32 13.128 34.347 -11.452 259 3HG2 THR 32 3HG2 THR 32 14.675 33.823 -10.744 260 H ARG 33 H ARG 33 13.510 37.577 -7.633 261 HA ARG 33 HA ARG 33 13.100 35.905 -5.400 262 1HB ARG 33 1HB ARG 33 14.565 38.064 -5.822 263 2HB ARG 33 2HB ARG 33 13.151 38.914 -5.157 264 1HG ARG 33 1HG ARG 33 13.244 37.466 -3.139 265 2HG ARG 33 2HG ARG 33 14.668 36.635 -3.806 266 1HD ARG 33 1HD ARG 33 14.449 39.580 -3.075 267 2HD ARG 33 2HD ARG 33 15.404 38.347 -2.226 268 HE ARG 33 HE ARG 33 16.805 38.150 -4.269 269 1HH1 ARG 33 1HH1 ARG 33 15.378 41.214 -3.326 270 2HH1 ARG 33 2HH1 ARG 33 15.973 42.104 -4.713 271 1HH2 ARG 33 2HH2 ARG 33 17.575 39.308 -6.169 272 2HH2 ARG 33 1HH2 ARG 33 17.322 41.041 -6.270 273 H ASN 34 H ASN 34 11.211 38.796 -6.468 274 HA ASN 34 HA ASN 34 9.241 38.626 -4.432 275 1HB ASN 34 1HB ASN 34 9.211 39.794 -7.241 276 2HB ASN 34 2HB ASN 34 7.869 39.987 -6.092 277 1HD2 ASN 34 1HD2 ASN 34 9.799 42.059 -3.793 278 2HD2 ASN 34 2HD2 ASN 34 8.643 40.746 -3.797 279 H ALA 35 H ALA 35 9.310 37.276 -7.774 280 HA ALA 35 HA ALA 35 6.691 36.249 -7.828 281 1HB ALA 35 1HB ALA 35 9.235 35.180 -9.119 282 2HB ALA 35 2HB ALA 35 7.578 34.720 -9.576 283 3HB ALA 35 3HB ALA 35 8.130 36.396 -9.805 284 H VAL 36 H VAL 36 9.745 34.659 -6.724 285 HA VAL 36 HA VAL 36 8.598 32.136 -6.145 286 HB VAL 36 HB VAL 36 11.022 33.643 -5.113 287 1HG1 VAL 36 3HG1 VAL 36 10.012 30.883 -4.309 288 2HG1 VAL 36 1HG1 VAL 36 11.703 31.398 -4.115 289 3HG1 VAL 36 2HG1 VAL 36 10.411 32.247 -3.240 290 1HG2 VAL 36 1HG2 VAL 36 10.999 32.745 -7.447 291 2HG2 VAL 36 2HG2 VAL 36 12.208 31.932 -6.426 292 3HG2 VAL 36 3HG2 VAL 36 10.668 31.123 -6.798 293 H TRP 37 H TRP 37 9.288 34.882 -3.866 294 HA TRP 37 HA TRP 37 8.081 33.645 -1.622 295 1HB TRP 37 2HB TRP 37 8.442 36.576 -2.312 296 2HB TRP 37 1HB TRP 37 7.977 35.967 -0.717 297 HD1 TRP 37 HD1 TRP 37 10.817 37.359 -2.145 298 HE1 TRP 37 HE1 TRP 37 13.057 36.513 -1.199 299 HE3 TRP 37 HE3 TRP 37 9.179 33.063 0.130 300 HZ2 TRP 37 HZ2 TRP 37 14.003 34.289 0.312 301 HZ3 TRP 37 HZ3 TRP 37 10.797 31.605 1.311 302 HH2 TRP 37 HH2 TRP 37 13.203 32.208 1.401 303 H ALA 38 H ALA 38 6.674 35.634 -4.239 304 HA ALA 38 HA ALA 38 4.133 36.032 -2.984 305 1HB ALA 38 3HB ALA 38 4.922 35.945 -5.926 306 2HB ALA 38 1HB ALA 38 3.381 36.567 -5.290 307 3HB ALA 38 2HB ALA 38 4.906 37.385 -4.881 308 H ALA 39 H ALA 39 5.269 33.618 -5.420 309 HA ALA 39 HA ALA 39 2.844 32.207 -5.680 310 1HB ALA 39 2HB ALA 39 4.773 31.958 -7.192 311 2HB ALA 39 1HB ALA 39 5.712 31.197 -5.886 312 3HB ALA 39 3HB ALA 39 4.272 30.379 -6.540 313 H ILE 40 H ILE 40 5.563 31.756 -3.363 314 HA ILE 40 HA ILE 40 4.670 29.358 -2.174 315 HB ILE 40 HB ILE 40 6.316 31.706 -1.187 316 1HG1 ILE 40 2HG1 ILE 40 7.133 28.803 -1.559 317 2HG1 ILE 40 1HG1 ILE 40 7.061 29.912 -2.946 318 1HG2 ILE 40 2HG2 ILE 40 5.511 29.175 0.311 319 2HG2 ILE 40 3HG2 ILE 40 6.915 30.165 0.762 320 3HG2 ILE 40 1HG2 ILE 40 5.284 30.861 0.832 321 1HD1 ILE 40 1HD1 ILE 40 8.675 30.403 -0.405 322 2HD1 ILE 40 2HD1 ILE 40 9.340 29.817 -1.945 323 3HD1 ILE 40 3HD1 ILE 40 8.632 31.445 -1.841 324 H LYS 41 H LYS 41 3.798 32.766 -1.426 325 HA LYS 41 HA LYS 41 2.136 31.997 0.829 326 1HB LYS 41 1HB LYS 41 2.514 34.565 -0.755 327 2HB LYS 41 2HB LYS 41 1.403 34.426 0.628 328 1HG LYS 41 2HG LYS 41 3.390 33.545 1.976 329 2HG LYS 41 1HG LYS 41 4.427 34.053 0.628 330 1HD LYS 41 1HD LYS 41 2.485 35.885 2.108 331 2HD LYS 41 2HD LYS 41 4.221 35.774 2.469 332 1HE LYS 41 2HE LYS 41 3.009 36.597 -0.211 333 2HE LYS 41 1HE LYS 41 3.716 37.698 0.988 334 1HZ LYS 41 1HZ LYS 41 5.795 36.504 0.717 335 2HZ LYS 41 2HZ LYS 41 5.126 35.576 -0.476 336 3HZ LYS 41 3HZ LYS 41 5.290 37.206 -0.688 337 H GLU 42 H GLU 42 1.688 32.723 -2.620 338 HA GLU 42 HA GLU 42 -1.115 33.007 -2.609 339 1HB GLU 42 2HB GLU 42 0.458 33.617 -4.471 340 2HB GLU 42 1HB GLU 42 0.635 31.885 -4.833 341 1HG GLU 42 2HG GLU 42 -1.896 31.783 -5.085 342 2HG GLU 42 1HG GLU 42 -1.909 33.555 -4.962 343 H LEU 43 H LEU 43 0.814 30.094 -3.579 344 HA LEU 43 HA LEU 43 -1.601 28.448 -3.545 345 1HB LEU 43 2HB LEU 43 1.045 28.338 -4.682 346 2HB LEU 43 1HB LEU 43 0.791 26.869 -3.716 347 HG LEU 43 HG LEU 43 -1.225 27.898 -5.759 348 1HD1 LEU 43 3HD1 LEU 43 0.936 27.329 -6.849 349 2HD1 LEU 43 2HD1 LEU 43 0.906 25.735 -6.061 350 3HD1 LEU 43 1HD1 LEU 43 -0.336 26.155 -7.265 351 1HD2 LEU 43 1HD2 LEU 43 -0.849 25.231 -4.315 352 2HD2 LEU 43 2HD2 LEU 43 -2.167 26.396 -4.050 353 3HD2 LEU 43 3HD2 LEU 43 -2.045 25.531 -5.598 354 H HIS 44 H HIS 44 0.846 29.356 -1.255 355 HA HIS 44 HA HIS 44 1.075 28.846 0.967 356 1HB HIS 44 2HB HIS 44 -0.974 26.632 0.795 357 2HB HIS 44 1HB HIS 44 -0.509 27.616 2.186 358 HD1 HIS 44 HD1 HIS 44 -0.851 30.470 0.805 359 HD2 HIS 44 HD2 HIS 44 -3.652 27.360 0.708 360 HE1 HIS 44 HE1 HIS 44 -3.136 31.501 0.379 361 H TYR 45 H TYR 45 2.780 27.741 1.743 362 HA TYR 45 HA TYR 45 3.751 25.395 0.284 363 1HB TYR 45 2HB TYR 45 5.385 27.006 0.942 364 2HB TYR 45 1HB TYR 45 4.764 27.077 2.596 365 HD1 TYR 45 HD2 TYR 45 5.587 24.042 0.513 366 HD2 TYR 45 HD1 TYR 45 6.593 26.471 3.927 367 HE1 TYR 45 HE2 TYR 45 7.255 22.349 1.237 368 HE2 TYR 45 HE1 TYR 45 8.256 24.776 4.643 369 HH TYR 45 HH TYR 45 9.248 22.768 4.176 370 H SER 46 H SER 46 1.758 24.184 0.791 371 HA SER 46 HA SER 46 0.293 23.190 2.434 372 1HB SER 46 1HB SER 46 2.588 21.533 1.433 373 2HB SER 46 2HB SER 46 1.340 20.799 2.468 374 HG SER 46 HG SER 46 -0.211 21.576 0.983 375 HA PRO 47 HA PRO 47 2.455 21.638 6.373 376 1HB PRO 47 1HB PRO 47 5.281 22.017 6.478 377 2HB PRO 47 2HB PRO 47 4.401 20.470 6.329 378 1HG PRO 47 2HG PRO 47 5.839 22.020 4.254 379 2HG PRO 47 1HG PRO 47 5.367 20.298 4.256 380 1HD PRO 47 2HD PRO 47 4.134 22.321 2.757 381 2HD PRO 47 1HD PRO 47 3.421 20.728 3.150 382 H SER 48 H SER 48 4.809 24.107 5.149 383 HA SER 48 HA SER 48 5.282 26.238 5.814 384 1HB SER 48 1HB SER 48 2.459 26.200 6.971 385 2HB SER 48 2HB SER 48 3.457 27.643 6.700 386 HG SER 48 HG SER 48 2.790 25.801 4.652 387 H ALA 49 H ALA 49 5.318 27.741 7.888 388 HA ALA 49 HA ALA 49 6.698 26.280 9.934 389 1HB ALA 49 2HB ALA 49 7.188 28.635 9.373 390 2HB ALA 49 3HB ALA 49 5.562 29.111 9.917 391 3HB ALA 49 1HB ALA 49 6.743 28.472 11.087 392 H VAL 50 H VAL 50 3.394 27.543 9.545 393 HA VAL 50 HA VAL 50 2.439 25.753 11.644 394 HB VAL 50 HB VAL 50 3.130 27.797 12.905 395 1HG1 VAL 50 2HG1 VAL 50 2.784 29.421 11.023 396 2HG1 VAL 50 3HG1 VAL 50 1.026 29.218 11.208 397 3HG1 VAL 50 1HG1 VAL 50 1.983 29.925 12.529 398 1HG2 VAL 50 2HG2 VAL 50 1.136 26.398 13.569 399 2HG2 VAL 50 1HG2 VAL 50 1.048 28.091 14.110 400 3HG2 VAL 50 3HG2 VAL 50 0.098 27.556 12.705 401 H ALA 51 H ALA 51 0.164 25.383 11.452 402 HA ALA 51 HA ALA 51 -1.291 26.809 9.329 403 1HB ALA 51 2HB ALA 51 -0.014 24.942 8.212 404 2HB ALA 51 3HB ALA 51 -0.891 23.786 9.246 405 3HB ALA 51 1HB ALA 51 -1.780 24.787 8.072 406 H ARG 52 H ARG 52 -3.148 24.342 9.373 407 HA ARG 52 HA ARG 52 -4.085 24.107 12.088 408 1HB ARG 52 1HB ARG 52 -6.255 25.291 11.748 409 2HB ARG 52 2HB ARG 52 -4.864 26.393 11.717 410 1HG ARG 52 2HG ARG 52 -4.916 26.134 9.145 411 2HG ARG 52 1HG ARG 52 -6.513 25.386 9.369 412 1HD ARG 52 1HD ARG 52 -7.269 27.410 10.602 413 2HD ARG 52 2HD ARG 52 -5.691 28.169 10.304 414 HE ARG 52 HE ARG 52 -7.904 27.894 8.434 415 1HH1 ARG 52 2HH2 ARG 52 -4.384 28.207 8.736 416 2HH1 ARG 52 1HH2 ARG 52 -4.167 28.847 7.124 417 1HH2 ARG 52 2HH1 ARG 52 -7.606 28.742 6.308 418 2HH2 ARG 52 1HH1 ARG 52 -6.005 29.152 5.741 419 H SER 53 H SER 53 -4.991 23.998 8.603 420 HA SER 53 HA SER 53 -5.435 21.181 8.621 421 1HB SER 53 1HB SER 53 -7.956 21.336 8.184 422 2HB SER 53 2HB SER 53 -7.449 21.563 9.873 423 HG SER 53 HG SER 53 -8.925 23.171 9.215 424 H LEU 54 H LEU 54 -7.165 23.966 7.126 425 HA LEU 54 HA LEU 54 -7.290 24.707 4.972 426 1HB LEU 54 2HB LEU 54 -4.520 23.955 5.347 427 2HB LEU 54 1HB LEU 54 -5.002 23.548 3.688 428 HG LEU 54 HG LEU 54 -5.591 26.251 4.974 429 1HD1 LEU 54 1HD1 LEU 54 -3.243 25.427 3.205 430 2HD1 LEU 54 2HD1 LEU 54 -3.622 27.090 3.717 431 3HD1 LEU 54 3HD1 LEU 54 -3.148 25.873 4.926 432 1HD2 LEU 54 2HD2 LEU 54 -5.523 25.252 2.087 433 2HD2 LEU 54 3HD2 LEU 54 -6.975 25.701 3.014 434 3HD2 LEU 54 1HD2 LEU 54 -5.782 26.943 2.572 435 H LYS 55 H LYS 55 -6.957 23.712 2.499 436 HA LYS 55 HA LYS 55 -7.591 20.892 2.307 437 1HB LYS 55 2HB LYS 55 -9.886 21.184 1.440 438 2HB LYS 55 1HB LYS 55 -9.768 21.735 3.118 439 1HG LYS 55 1HG LYS 55 -10.846 23.590 2.306 440 2HG LYS 55 2HG LYS 55 -9.207 24.077 1.830 441 1HD LYS 55 1HD LYS 55 -10.638 24.375 -0.092 442 2HD LYS 55 2HD LYS 55 -9.618 22.965 -0.419 443 1HE LYS 55 2HE LYS 55 -12.121 22.252 0.968 444 2HE LYS 55 1HE LYS 55 -12.406 23.065 -0.585 445 1HZ LYS 55 1HZ LYS 55 -10.820 21.446 -1.548 446 2HZ LYS 55 2HZ LYS 55 -10.855 20.622 -0.118 447 3HZ LYS 55 3HZ LYS 55 -12.235 20.791 -1.000 448 H VAL 56 H VAL 56 -7.990 20.269 0.019 449 HA VAL 56 HA VAL 56 -6.470 22.056 -1.798 450 HB VAL 56 HB VAL 56 -7.314 19.131 -2.053 451 1HG1 VAL 56 1HG1 VAL 56 -5.488 20.899 -3.748 452 2HG1 VAL 56 3HG1 VAL 56 -5.655 19.136 -3.933 453 3HG1 VAL 56 2HG1 VAL 56 -7.045 20.199 -4.250 454 1HG2 VAL 56 1HG2 VAL 56 -4.652 20.446 -1.345 455 2HG2 VAL 56 3HG2 VAL 56 -5.656 19.445 -0.271 456 3HG2 VAL 56 2HG2 VAL 56 -4.869 18.715 -1.688 No H/Q in entry = 456 Start of MODEL 16 Raw file had 466 H/Q atoms Start of MODEL 16 1 1H MET 1 3H MET 1 -2.953 17.852 -2.892 2 2H MET 1 2H MET 1 -4.353 18.503 -2.307 3 3H MET 1 1H MET 1 -3.503 19.290 -3.482 4 HA MET 1 HA MET 1 -3.148 20.381 -1.426 5 1HB MET 1 1HB MET 1 -3.646 18.311 -0.065 6 2HB MET 1 2HB MET 1 -2.020 17.715 -0.477 7 1HG MET 1 2HG MET 1 -0.978 19.600 0.623 8 2HG MET 1 1HG MET 1 -2.536 20.414 0.827 9 1HE MET 1 1HE MET 1 -0.165 17.560 1.921 10 2HE MET 1 2HE MET 1 -1.089 16.695 3.171 11 3HE MET 1 3HE MET 1 -1.586 16.589 1.467 12 H ALA 2 H ALA 2 -1.121 21.406 -1.036 13 HA ALA 2 HA ALA 2 0.782 21.090 -3.177 14 1HB ALA 2 3HB ALA 2 0.200 23.250 -2.037 15 2HB ALA 2 1HB ALA 2 1.033 22.660 -0.579 16 3HB ALA 2 2HB ALA 2 1.947 22.920 -2.085 17 H THR 3 H THR 3 3.256 21.111 -2.450 18 HA THR 3 HA THR 3 3.883 19.267 -0.263 19 HB THR 3 HB THR 3 4.756 18.360 -2.997 20 HG1 THR 3 HG1 THR 3 2.241 17.877 -1.769 21 1HG2 THR 3 3HG2 THR 3 5.741 17.383 -0.940 22 2HG2 THR 3 2HG2 THR 3 4.117 16.911 -0.388 23 3HG2 THR 3 1HG2 THR 3 4.810 16.171 -1.850 24 H ILE 4 H ILE 4 4.945 20.741 -3.335 25 HA ILE 4 HA ILE 4 6.808 22.541 -2.599 26 HB ILE 4 HB ILE 4 8.120 20.925 -1.286 27 1HG1 ILE 4 1HG1 ILE 4 9.626 21.349 -3.883 28 2HG1 ILE 4 2HG1 ILE 4 9.218 22.699 -2.800 29 1HG2 ILE 4 1HG2 ILE 4 7.313 18.888 -2.630 30 2HG2 ILE 4 2HG2 ILE 4 8.529 19.333 -3.849 31 3HG2 ILE 4 3HG2 ILE 4 9.037 18.899 -2.202 32 1HD1 ILE 4 3HD1 ILE 4 10.341 21.444 -0.919 33 2HD1 ILE 4 1HD1 ILE 4 10.877 20.236 -2.110 34 3HD1 ILE 4 2HD1 ILE 4 11.445 21.916 -2.231 35 H LYS 5 H LYS 5 6.220 19.715 -4.600 36 HA LYS 5 HA LYS 5 7.690 20.437 -6.897 37 1HB LYS 5 1HB LYS 5 5.115 18.833 -6.572 38 2HB LYS 5 2HB LYS 5 6.172 18.810 -7.999 39 1HG LYS 5 2HG LYS 5 8.069 18.079 -6.488 40 2HG LYS 5 1HG LYS 5 6.895 17.963 -5.152 41 1HD LYS 5 1HD LYS 5 5.549 16.353 -6.543 42 2HD LYS 5 2HD LYS 5 6.828 16.397 -7.778 43 1HE LYS 5 2HE LYS 5 7.252 15.583 -4.865 44 2HE LYS 5 1HE LYS 5 7.012 14.442 -6.205 45 1HZ LYS 5 3HZ LYS 5 8.975 15.361 -7.237 46 2HZ LYS 5 1HZ LYS 5 9.210 16.375 -5.959 47 3HZ LYS 5 2HZ LYS 5 9.316 14.744 -5.746 48 H ASP 6 H ASP 6 4.138 20.664 -6.390 49 HA ASP 6 HA ASP 6 3.500 22.104 -8.694 50 1HB ASP 6 1HB ASP 6 2.174 22.502 -5.985 51 2HB ASP 6 2HB ASP 6 1.430 22.626 -7.593 52 H VAL 7 H VAL 7 4.360 23.367 -5.443 53 HA VAL 7 HA VAL 7 4.023 26.111 -6.120 54 HB VAL 7 HB VAL 7 5.861 24.965 -3.979 55 1HG1 VAL 7 1HG1 VAL 7 4.292 27.557 -4.331 56 2HG1 VAL 7 3HG1 VAL 7 5.053 27.067 -2.802 57 3HG1 VAL 7 2HG1 VAL 7 6.058 27.368 -4.237 58 1HG2 VAL 7 2HG2 VAL 7 2.841 25.171 -4.146 59 2HG2 VAL 7 1HG2 VAL 7 3.836 23.815 -3.571 60 3HG2 VAL 7 3HG2 VAL 7 3.668 25.278 -2.578 61 H ALA 8 H ALA 8 6.858 23.906 -6.286 62 HA ALA 8 HA ALA 8 8.801 25.916 -6.800 63 1HB ALA 8 3HB ALA 8 8.676 22.990 -7.621 64 2HB ALA 8 1HB ALA 8 10.115 24.021 -7.770 65 3HB ALA 8 2HB ALA 8 9.443 23.662 -6.163 66 H LYS 9 H LYS 9 6.582 24.108 -8.963 67 HA LYS 9 HA LYS 9 7.763 25.169 -11.392 68 1HB LYS 9 1HB LYS 9 5.094 23.816 -10.780 69 2HB LYS 9 2HB LYS 9 5.640 24.236 -12.420 70 1HG LYS 9 1HG LYS 9 7.374 22.563 -10.567 71 2HG LYS 9 2HG LYS 9 6.097 21.821 -11.559 72 1HD LYS 9 1HD LYS 9 7.109 22.673 -13.608 73 2HD LYS 9 2HD LYS 9 8.315 23.590 -12.676 74 1HE LYS 9 2HE LYS 9 9.098 21.389 -11.688 75 2HE LYS 9 1HE LYS 9 8.028 20.563 -12.842 76 1HZ LYS 9 2HZ LYS 9 9.234 21.629 -14.612 77 2HZ LYS 9 1HZ LYS 9 10.228 22.390 -13.532 78 3HZ LYS 9 3HZ LYS 9 10.256 20.741 -13.668 79 H ARG 10 H ARG 10 5.083 26.121 -9.217 80 HA ARG 10 HA ARG 10 4.044 28.176 -10.951 81 1HB ARG 10 1HB ARG 10 3.061 26.985 -8.789 82 2HB ARG 10 2HB ARG 10 3.885 28.303 -7.932 83 1HG ARG 10 1HG ARG 10 1.905 28.707 -10.227 84 2HG ARG 10 2HG ARG 10 1.476 28.793 -8.506 85 1HD ARG 10 2HD ARG 10 3.546 30.507 -8.472 86 2HD ARG 10 1HD ARG 10 3.084 30.707 -10.172 87 HE ARG 10 HE ARG 10 1.659 31.670 -7.826 88 1HH1 ARG 10 1HH2 ARG 10 1.224 30.487 -11.144 89 2HH1 ARG 10 2HH2 ARG 10 -0.241 31.400 -11.415 90 1HH2 ARG 10 1HH1 ARG 10 -0.208 32.917 -8.211 91 2HH2 ARG 10 2HH1 ARG 10 -1.083 32.764 -9.727 92 H ALA 11 H ALA 11 6.500 28.033 -8.369 93 HA ALA 11 HA ALA 11 6.994 30.857 -8.253 94 1HB ALA 11 1HB ALA 11 8.644 28.447 -7.393 95 2HB ALA 11 3HB ALA 11 8.985 30.131 -6.941 96 3HB ALA 11 2HB ALA 11 7.487 29.349 -6.387 97 H ASN 12 H ASN 12 8.729 28.107 -9.858 98 HA ASN 12 HA ASN 12 9.746 29.962 -11.875 99 1HB ASN 12 1HB ASN 12 11.254 30.082 -9.755 100 2HB ASN 12 2HB ASN 12 11.793 28.455 -10.215 101 1HD2 ASN 12 1HD2 ASN 12 12.803 31.763 -12.512 102 2HD2 ASN 12 2HD2 ASN 12 11.462 31.832 -11.388 103 H VAL 13 H VAL 13 12.034 27.780 -12.103 104 HA VAL 13 HA VAL 13 10.466 26.072 -13.922 105 HB VAL 13 HB VAL 13 13.465 26.467 -13.499 106 1HG1 VAL 13 3HG1 VAL 13 11.894 24.835 -15.547 107 2HG1 VAL 13 1HG1 VAL 13 13.622 25.231 -15.698 108 3HG1 VAL 13 2HG1 VAL 13 13.059 24.216 -14.350 109 1HG2 VAL 13 2HG2 VAL 13 11.548 27.393 -15.692 110 2HG2 VAL 13 3HG2 VAL 13 12.318 28.433 -14.471 111 3HG2 VAL 13 1HG2 VAL 13 13.312 27.622 -15.703 112 H SER 14 H SER 14 12.692 25.823 -11.102 113 HA SER 14 HA SER 14 11.488 23.229 -10.428 114 1HB SER 14 1HB SER 14 13.334 22.683 -12.034 115 2HB SER 14 2HB SER 14 14.482 23.506 -10.949 116 HG SER 14 HG SER 14 14.403 21.261 -10.552 117 H THR 15 H THR 15 12.422 22.411 -8.333 118 HA THR 15 HA THR 15 12.237 24.420 -6.347 119 HB THR 15 HB THR 15 11.710 21.979 -6.083 120 HG1 THR 15 HG1 THR 15 12.617 21.892 -3.974 121 1HG2 THR 15 1HG2 THR 15 13.800 21.161 -7.257 122 2HG2 THR 15 2HG2 THR 15 14.730 21.651 -5.820 123 3HG2 THR 15 3HG2 THR 15 13.492 20.381 -5.688 124 H THR 16 H THR 16 14.976 23.130 -8.156 125 HA THR 16 HA THR 16 17.115 23.758 -6.474 126 HB THR 16 HB THR 16 17.101 24.199 -9.485 127 HG1 THR 16 HG1 THR 16 17.524 21.910 -9.524 128 1HG2 THR 16 3HG2 THR 16 19.172 23.121 -7.517 129 2HG2 THR 16 1HG2 THR 16 19.400 23.296 -9.274 130 3HG2 THR 16 2HG2 THR 16 19.184 24.739 -8.258 131 H THR 17 H THR 17 15.583 25.885 -8.987 132 HA THR 17 HA THR 17 17.174 28.165 -8.418 133 HB THR 17 HB THR 17 14.308 28.192 -9.434 134 HG1 THR 17 HG1 THR 17 16.695 27.686 -10.889 135 1HG2 THR 17 2HG2 THR 17 16.786 29.896 -9.961 136 2HG2 THR 17 3HG2 THR 17 15.235 30.075 -10.810 137 3HG2 THR 17 1HG2 THR 17 15.332 30.391 -9.062 138 H VAL 18 H VAL 18 13.954 27.135 -7.173 139 HA VAL 18 HA VAL 18 13.432 29.441 -5.614 140 HB VAL 18 HB VAL 18 12.600 26.533 -5.214 141 1HG1 VAL 18 2HG1 VAL 18 11.586 29.133 -3.987 142 2HG1 VAL 18 3HG1 VAL 18 10.685 27.600 -3.940 143 3HG1 VAL 18 1HG1 VAL 18 12.262 27.727 -3.129 144 1HG2 VAL 18 1HG2 VAL 18 11.264 28.912 -6.580 145 2HG2 VAL 18 2HG2 VAL 18 11.899 27.458 -7.381 146 3HG2 VAL 18 3HG2 VAL 18 10.494 27.336 -6.299 147 H SER 19 H SER 19 15.328 26.480 -4.926 148 HA SER 19 HA SER 19 15.687 27.002 -2.137 149 1HB SER 19 2HB SER 19 16.053 24.796 -3.296 150 2HB SER 19 1HB SER 19 17.529 25.475 -4.022 151 HG SER 19 HG SER 19 18.273 25.881 -1.876 152 H HIS 20 H HIS 20 17.698 27.699 -5.053 153 HA HIS 20 HA HIS 20 19.887 28.853 -3.769 154 1HB HIS 20 1HB HIS 20 18.550 29.380 -6.425 155 2HB HIS 20 2HB HIS 20 19.970 30.297 -5.919 156 HD1 HIS 20 HD1 HIS 20 22.024 28.481 -4.978 157 HD2 HIS 20 HD2 HIS 20 19.309 27.276 -7.901 158 HE1 HIS 20 HE1 HIS 20 23.063 26.516 -6.228 159 H VAL 21 H VAL 21 16.835 30.431 -4.845 160 HA VAL 21 HA VAL 21 17.467 33.075 -4.136 161 HB VAL 21 HB VAL 21 14.841 31.534 -4.112 162 1HG1 VAL 21 3HG1 VAL 21 15.374 34.497 -3.625 163 2HG1 VAL 21 2HG1 VAL 21 13.787 33.848 -4.105 164 3HG1 VAL 21 1HG1 VAL 21 14.512 33.361 -2.558 165 1HG2 VAL 21 2HG2 VAL 21 16.001 31.911 -6.297 166 2HG2 VAL 21 3HG2 VAL 21 14.454 32.781 -6.191 167 3HG2 VAL 21 1HG2 VAL 21 15.987 33.660 -5.975 168 H ILE 22 H ILE 22 15.963 30.501 -2.094 169 HA ILE 22 HA ILE 22 15.792 32.116 0.256 170 HB ILE 22 HB ILE 22 15.940 29.087 -0.091 171 1HG1 ILE 22 1HG1 ILE 22 13.468 30.753 0.485 172 2HG1 ILE 22 2HG1 ILE 22 14.026 30.525 -1.185 173 1HG2 ILE 22 2HG2 ILE 22 15.143 30.843 2.276 174 2HG2 ILE 22 1HG2 ILE 22 14.812 29.097 2.174 175 3HG2 ILE 22 3HG2 ILE 22 16.491 29.681 2.209 176 1HD1 ILE 22 2HD1 ILE 22 13.970 28.049 -0.836 177 2HD1 ILE 22 1HD1 ILE 22 13.309 28.320 0.793 178 3HD1 ILE 22 3HD1 ILE 22 12.373 28.808 -0.636 179 H ASN 23 H ASN 23 18.337 29.954 -1.044 180 HA ASN 23 HA ASN 23 20.008 30.187 1.327 181 1HB ASN 23 2HB ASN 23 20.725 29.242 -1.478 182 2HB ASN 23 1HB ASN 23 21.633 28.928 0.014 183 1HD2 ASN 23 1HD2 ASN 23 18.701 26.831 1.226 184 2HD2 ASN 23 2HD2 ASN 23 19.394 28.350 1.747 185 H LYS 24 H LYS 24 19.234 32.377 -1.130 186 HA LYS 24 HA LYS 24 20.170 34.314 -1.887 187 1HB LYS 24 2HB LYS 24 21.910 34.096 0.609 188 2HB LYS 24 1HB LYS 24 21.583 35.568 -0.334 189 1HG LYS 24 1HG LYS 24 19.139 35.300 0.162 190 2HG LYS 24 2HG LYS 24 19.530 33.899 1.189 191 1HD LYS 24 2HD LYS 24 20.995 35.353 2.587 192 2HD LYS 24 1HD LYS 24 20.537 36.754 1.585 193 1HE LYS 24 1HE LYS 24 18.161 36.424 2.196 194 2HE LYS 24 2HE LYS 24 18.604 35.011 3.181 195 1HZ LYS 24 1HZ LYS 24 19.515 37.767 3.634 196 2HZ LYS 24 3HZ LYS 24 18.359 36.977 4.505 197 3HZ LYS 24 2HZ LYS 24 19.923 36.455 4.549 198 H THR 25 H THR 25 21.070 32.152 -3.238 199 HA THR 25 HA THR 25 24.028 32.537 -3.502 200 HB THR 25 HB THR 25 23.622 30.311 -4.922 201 HG1 THR 25 HG1 THR 25 21.466 30.334 -3.077 202 1HG2 THR 25 1HG2 THR 25 23.527 30.427 -1.869 203 2HG2 THR 25 3HG2 THR 25 23.979 28.999 -2.831 204 3HG2 THR 25 2HG2 THR 25 24.997 30.458 -2.874 205 H ARG 26 H ARG 26 21.581 31.273 -5.775 206 HA ARG 26 HA ARG 26 22.697 32.774 -7.972 207 1HB ARG 26 1HB ARG 26 21.510 30.473 -7.972 208 2HB ARG 26 2HB ARG 26 19.990 31.393 -7.916 209 1HG ARG 26 2HG ARG 26 20.712 32.639 -9.969 210 2HG ARG 26 1HG ARG 26 22.171 31.622 -10.040 211 1HD ARG 26 2HD ARG 26 19.273 30.691 -10.234 212 2HD ARG 26 1HD ARG 26 20.474 30.691 -11.539 213 HE ARG 26 HE ARG 26 20.175 28.728 -9.405 214 1HH1 ARG 26 2HH1 ARG 26 22.379 30.140 -11.795 215 2HH1 ARG 26 1HH1 ARG 26 23.478 28.782 -11.780 216 1HH2 ARG 26 1HH2 ARG 26 21.729 27.021 -9.254 217 2HH2 ARG 26 2HH2 ARG 26 23.063 26.968 -10.391 218 H PHE 27 H PHE 27 22.556 34.985 -7.623 219 HA PHE 27 HA PHE 27 20.141 36.224 -6.622 220 1HB PHE 27 1HB PHE 27 22.533 37.049 -6.352 221 2HB PHE 27 2HB PHE 27 22.479 37.534 -8.055 222 HD1 PHE 27 HD2 PHE 27 20.912 39.345 -8.796 223 HD2 PHE 27 HD1 PHE 27 21.397 38.308 -4.639 224 HE1 PHE 27 HE2 PHE 27 19.840 41.486 -8.134 225 HE2 PHE 27 HE1 PHE 27 20.327 40.451 -3.983 226 HZ PHE 27 HZ PHE 27 19.544 42.038 -5.729 227 H VAL 28 H VAL 28 18.375 35.840 -7.938 228 HA VAL 28 HA VAL 28 18.584 36.267 -10.839 229 HB VAL 28 HB VAL 28 15.858 36.016 -9.711 230 1HG1 VAL 28 3HG1 VAL 28 16.496 35.688 -12.100 231 2HG1 VAL 28 1HG1 VAL 28 17.507 34.302 -11.630 232 3HG1 VAL 28 2HG1 VAL 28 15.743 34.233 -11.410 233 1HG2 VAL 28 1HG2 VAL 28 17.925 33.835 -9.147 234 2HG2 VAL 28 2HG2 VAL 28 16.918 34.695 -7.955 235 3HG2 VAL 28 3HG2 VAL 28 16.166 33.580 -9.114 236 H ALA 29 H ALA 29 16.566 37.621 -11.738 237 HA ALA 29 HA ALA 29 17.013 40.338 -10.930 238 1HB ALA 29 2HB ALA 29 16.392 39.671 -13.233 239 2HB ALA 29 1HB ALA 29 14.810 39.104 -12.642 240 3HB ALA 29 3HB ALA 29 15.223 40.834 -12.561 241 H GLU 30 H GLU 30 15.327 41.821 -10.124 242 HA GLU 30 HA GLU 30 14.167 40.945 -7.707 243 1HB GLU 30 1HB GLU 30 13.519 43.325 -9.494 244 2HB GLU 30 2HB GLU 30 12.906 43.115 -7.835 245 1HG GLU 30 2HG GLU 30 15.255 42.978 -7.007 246 2HG GLU 30 1HG GLU 30 15.840 43.260 -8.660 247 H GLU 31 H GLU 31 12.868 41.087 -11.022 248 HA GLU 31 HA GLU 31 10.135 40.698 -10.436 249 1HB GLU 31 1HB GLU 31 11.817 39.784 -12.813 250 2HB GLU 31 2HB GLU 31 10.038 39.797 -12.767 251 1HG GLU 31 2HG GLU 31 10.081 42.247 -12.327 252 2HG GLU 31 1HG GLU 31 11.854 42.224 -12.419 253 H THR 32 H THR 32 12.721 38.245 -11.154 254 HA THR 32 HA THR 32 10.970 36.006 -10.788 255 HB THR 32 HB THR 32 13.490 35.014 -10.357 256 HG1 THR 32 HG1 THR 32 14.306 37.197 -10.467 257 1HG2 THR 32 1HG2 THR 32 12.258 35.876 -13.014 258 2HG2 THR 32 3HG2 THR 32 13.552 34.670 -12.821 259 3HG2 THR 32 2HG2 THR 32 11.933 34.350 -12.153 260 H ARG 33 H ARG 33 13.292 37.717 -8.648 261 HA ARG 33 HA ARG 33 13.174 35.973 -6.441 262 1HB ARG 33 1HB ARG 33 14.763 37.843 -6.737 263 2HB ARG 33 2HB ARG 33 13.446 39.010 -6.498 264 1HG ARG 33 1HG ARG 33 13.072 38.181 -4.226 265 2HG ARG 33 2HG ARG 33 14.288 36.904 -4.456 266 1HD ARG 33 1HD ARG 33 14.893 39.886 -4.672 267 2HD ARG 33 2HD ARG 33 15.100 38.949 -3.184 268 HE ARG 33 HE ARG 33 16.936 37.815 -4.113 269 1HH1 ARG 33 2HH2 ARG 33 15.640 40.271 -6.335 270 2HH1 ARG 33 1HH2 ARG 33 16.875 40.007 -7.543 271 1HH2 ARG 33 2HH1 ARG 33 18.598 37.566 -5.684 272 2HH2 ARG 33 1HH1 ARG 33 18.532 38.458 -7.191 273 H ASN 34 H ASN 34 11.162 38.884 -7.160 274 HA ASN 34 HA ASN 34 9.490 38.647 -4.866 275 1HB ASN 34 2HB ASN 34 9.025 39.915 -7.599 276 2HB ASN 34 1HB ASN 34 7.956 40.132 -6.196 277 1HD2 ASN 34 1HD2 ASN 34 10.366 43.016 -6.364 278 2HD2 ASN 34 2HD2 ASN 34 9.192 42.322 -7.458 279 H ALA 35 H ALA 35 9.133 37.446 -8.251 280 HA ALA 35 HA ALA 35 6.530 36.390 -8.002 281 1HB ALA 35 3HB ALA 35 7.728 36.633 -10.140 282 2HB ALA 35 1HB ALA 35 8.883 35.372 -9.650 283 3HB ALA 35 2HB ALA 35 7.173 34.958 -9.914 284 H VAL 36 H VAL 36 9.720 34.930 -7.200 285 HA VAL 36 HA VAL 36 8.712 32.333 -6.592 286 HB VAL 36 HB VAL 36 11.210 33.876 -5.811 287 1HG1 VAL 36 2HG1 VAL 36 10.355 31.063 -5.017 288 2HG1 VAL 36 1HG1 VAL 36 12.053 31.598 -5.018 289 3HG1 VAL 36 3HG1 VAL 36 10.876 32.389 -3.947 290 1HG2 VAL 36 1HG2 VAL 36 10.802 33.000 -8.182 291 2HG2 VAL 36 2HG2 VAL 36 12.284 32.413 -7.393 292 3HG2 VAL 36 3HG2 VAL 36 10.852 31.363 -7.492 293 H TRP 37 H TRP 37 9.572 35.099 -4.405 294 HA TRP 37 HA TRP 37 8.742 33.863 -2.010 295 1HB TRP 37 1HB TRP 37 8.818 36.768 -2.864 296 2HB TRP 37 2HB TRP 37 8.449 36.252 -1.213 297 HD1 TRP 37 HD1 TRP 37 11.178 37.607 -2.953 298 HE1 TRP 37 HE1 TRP 37 13.487 36.963 -2.013 299 HE3 TRP 37 HE3 TRP 37 9.790 33.595 -0.081 300 HZ2 TRP 37 HZ2 TRP 37 14.572 34.980 -0.262 301 HZ3 TRP 37 HZ3 TRP 37 11.504 32.359 1.213 302 HH2 TRP 37 HH2 TRP 37 13.885 33.043 1.125 303 H ALA 38 H ALA 38 6.867 35.731 -4.425 304 HA ALA 38 HA ALA 38 4.454 35.845 -2.897 305 1HB ALA 38 3HB ALA 38 4.914 37.295 -4.840 306 2HB ALA 38 2HB ALA 38 4.895 35.875 -5.913 307 3HB ALA 38 1HB ALA 38 3.409 36.376 -5.074 308 H ALA 39 H ALA 39 5.431 33.687 -5.620 309 HA ALA 39 HA ALA 39 3.223 32.008 -5.698 310 1HB ALA 39 1HB ALA 39 6.169 31.375 -6.106 311 2HB ALA 39 3HB ALA 39 4.830 30.321 -6.616 312 3HB ALA 39 2HB ALA 39 5.013 31.939 -7.339 313 H ILE 40 H ILE 40 6.135 31.712 -3.596 314 HA ILE 40 HA ILE 40 5.584 29.220 -2.449 315 HB ILE 40 HB ILE 40 6.996 31.710 -1.465 316 1HG1 ILE 40 1HG1 ILE 40 8.103 28.919 -1.926 317 2HG1 ILE 40 2HG1 ILE 40 7.852 30.037 -3.284 318 1HG2 ILE 40 3HG2 ILE 40 6.525 29.094 0.030 319 2HG2 ILE 40 2HG2 ILE 40 7.850 30.208 0.425 320 3HG2 ILE 40 1HG2 ILE 40 6.167 30.746 0.589 321 1HD1 ILE 40 1HD1 ILE 40 9.521 30.642 -0.802 322 2HD1 ILE 40 3HD1 ILE 40 10.170 30.179 -2.389 323 3HD1 ILE 40 2HD1 ILE 40 9.296 31.713 -2.200 324 H LYS 41 H LYS 41 4.364 32.464 -1.471 325 HA LYS 41 HA LYS 41 2.935 31.339 0.812 326 1HB LYS 41 1HB LYS 41 3.957 33.610 0.821 327 2HB LYS 41 2HB LYS 41 2.840 34.107 -0.473 328 1HG LYS 41 2HG LYS 41 0.913 33.773 0.967 329 2HG LYS 41 1HG LYS 41 1.919 33.008 2.220 330 1HD LYS 41 2HD LYS 41 1.441 35.319 2.865 331 2HD LYS 41 1HD LYS 41 3.173 35.161 2.484 332 1HE LYS 41 2HE LYS 41 2.852 36.161 0.294 333 2HE LYS 41 1HE LYS 41 1.084 36.118 0.476 334 1HZ LYS 41 3HZ LYS 41 2.937 37.705 2.114 335 2HZ LYS 41 1HZ LYS 41 1.976 38.286 0.905 336 3HZ LYS 41 2HZ LYS 41 1.296 37.670 2.276 337 H GLU 42 H GLU 42 2.174 32.444 -2.513 338 HA GLU 42 HA GLU 42 -0.604 32.592 -2.368 339 1HB GLU 42 1HB GLU 42 1.308 31.745 -4.557 340 2HB GLU 42 2HB GLU 42 -0.447 31.756 -4.829 341 1HG GLU 42 1HG GLU 42 -0.588 34.116 -4.330 342 2HG GLU 42 2HG GLU 42 1.100 34.160 -3.784 343 H LEU 43 H LEU 43 1.343 29.718 -3.356 344 HA LEU 43 HA LEU 43 -0.975 27.974 -3.198 345 1HB LEU 43 1HB LEU 43 1.976 27.673 -3.760 346 2HB LEU 43 2HB LEU 43 1.022 26.230 -3.361 347 HG LEU 43 HG LEU 43 1.235 26.738 -5.845 348 1HD1 LEU 43 2HD1 LEU 43 -0.592 25.333 -4.808 349 2HD1 LEU 43 3HD1 LEU 43 -1.628 26.780 -4.800 350 3HD1 LEU 43 1HD1 LEU 43 -1.046 26.113 -6.341 351 1HD2 LEU 43 3HD2 LEU 43 0.987 29.233 -5.598 352 2HD2 LEU 43 2HD2 LEU 43 -0.103 28.518 -6.808 353 3HD2 LEU 43 1HD2 LEU 43 -0.733 28.980 -5.213 354 H HIS 44 H HIS 44 1.993 28.535 -1.251 355 HA HIS 44 HA HIS 44 2.463 28.140 0.940 356 1HB HIS 44 1HB HIS 44 0.802 28.788 2.277 357 2HB HIS 44 2HB HIS 44 -0.346 28.615 0.944 358 HD1 HIS 44 HD1 HIS 44 1.181 26.562 3.814 359 HD2 HIS 44 HD2 HIS 44 -2.171 26.548 1.300 360 HE1 HIS 44 HE1 HIS 44 -0.391 24.736 4.630 361 H TYR 45 H TYR 45 3.493 26.430 1.806 362 HA TYR 45 HA TYR 45 2.303 23.775 1.753 363 1HB TYR 45 1HB TYR 45 3.891 22.677 0.370 364 2HB TYR 45 2HB TYR 45 3.152 23.990 -0.546 365 HD1 TYR 45 HD2 TYR 45 4.579 26.327 -0.416 366 HD2 TYR 45 HD1 TYR 45 6.126 22.351 0.056 367 HE1 TYR 45 HE2 TYR 45 6.831 27.104 -1.118 368 HE2 TYR 45 HE1 TYR 45 8.352 23.105 -0.660 369 HH TYR 45 HH TYR 45 9.006 26.520 -1.543 370 H SER 46 H SER 46 5.294 22.824 1.847 371 HA SER 46 HA SER 46 5.471 22.372 4.539 372 1HB SER 46 1HB SER 46 6.881 21.424 2.627 373 2HB SER 46 2HB SER 46 7.953 22.820 2.863 374 HG SER 46 HG SER 46 8.085 22.183 5.089 375 HA PRO 47 HA PRO 47 8.251 26.257 5.281 376 1HB PRO 47 2HB PRO 47 7.262 28.391 3.546 377 2HB PRO 47 1HB PRO 47 8.931 27.786 3.743 378 1HG PRO 47 1HG PRO 47 7.243 27.382 1.500 379 2HG PRO 47 2HG PRO 47 8.776 26.531 1.842 380 1HD PRO 47 2HD PRO 47 6.010 25.563 2.084 381 2HD PRO 47 1HD PRO 47 7.528 24.633 2.053 382 H SER 48 H SER 48 7.535 27.244 7.086 383 HA SER 48 HA SER 48 6.165 28.200 8.634 384 1HB SER 48 1HB SER 48 4.491 29.213 6.303 385 2HB SER 48 2HB SER 48 4.605 29.896 7.940 386 HG SER 48 HG SER 48 6.677 29.736 6.000 387 H ALA 49 H ALA 49 5.565 25.438 7.411 388 HA ALA 49 HA ALA 49 2.665 25.181 7.680 389 1HB ALA 49 2HB ALA 49 3.943 23.736 6.148 390 2HB ALA 49 1HB ALA 49 4.876 23.093 7.519 391 3HB ALA 49 3HB ALA 49 3.131 22.770 7.400 392 H VAL 50 H VAL 50 5.405 25.244 9.815 393 HA VAL 50 HA VAL 50 4.299 23.538 11.876 394 HB VAL 50 HB VAL 50 6.472 25.673 12.079 395 1HG1 VAL 50 3HG1 VAL 50 5.843 23.174 13.720 396 2HG1 VAL 50 1HG1 VAL 50 7.259 24.227 13.951 397 3HG1 VAL 50 2HG1 VAL 50 5.625 24.856 14.254 398 1HG2 VAL 50 3HG2 VAL 50 6.601 22.730 11.282 399 2HG2 VAL 50 2HG2 VAL 50 7.072 24.132 10.290 400 3HG2 VAL 50 1HG2 VAL 50 8.020 23.706 11.733 401 H ALA 51 H ALA 51 2.114 24.490 11.886 402 HA ALA 51 HA ALA 51 1.871 26.467 14.004 403 1HB ALA 51 1HB ALA 51 2.189 27.868 11.930 404 2HB ALA 51 2HB ALA 51 0.736 27.104 11.243 405 3HB ALA 51 3HB ALA 51 0.612 28.105 12.713 406 H ARG 52 H ARG 52 -0.953 26.966 12.803 407 HA ARG 52 HA ARG 52 -2.111 24.283 13.421 408 1HB ARG 52 1HB ARG 52 -3.114 27.048 14.228 409 2HB ARG 52 2HB ARG 52 -4.017 25.538 14.459 410 1HG ARG 52 1HG ARG 52 -1.268 26.149 15.653 411 2HG ARG 52 2HG ARG 52 -2.808 26.257 16.527 412 1HD ARG 52 2HD ARG 52 -1.483 23.764 15.386 413 2HD ARG 52 1HD ARG 52 -1.834 24.124 17.082 414 HE ARG 52 HE ARG 52 -3.656 23.027 15.094 415 1HH1 ARG 52 2HH1 ARG 52 -3.429 24.897 18.098 416 2HH1 ARG 52 1HH1 ARG 52 -5.035 24.474 18.639 417 1HH2 ARG 52 2HH2 ARG 52 -5.774 22.478 15.817 418 2HH2 ARG 52 1HH2 ARG 52 -6.377 23.107 17.333 419 H SER 53 H SER 53 -3.100 27.510 12.136 420 HA SER 53 HA SER 53 -3.637 26.509 9.500 421 1HB SER 53 1HB SER 53 -5.555 25.404 10.487 422 2HB SER 53 2HB SER 53 -5.998 26.867 11.400 423 HG SER 53 HG SER 53 -7.249 26.728 9.533 424 H LEU 54 H LEU 54 -5.129 28.853 11.816 425 HA LEU 54 HA LEU 54 -5.352 31.122 11.736 426 1HB LEU 54 2HB LEU 54 -2.676 30.583 11.249 427 2HB LEU 54 1HB LEU 54 -3.096 31.626 9.873 428 HG LEU 54 HG LEU 54 -3.696 32.290 12.797 429 1HD1 LEU 54 1HD1 LEU 54 -1.262 32.220 12.357 430 2HD1 LEU 54 2HD1 LEU 54 -1.481 33.295 10.956 431 3HD1 LEU 54 3HD1 LEU 54 -1.819 33.893 12.598 432 1HD2 LEU 54 2HD2 LEU 54 -3.840 33.925 10.223 433 2HD2 LEU 54 1HD2 LEU 54 -5.216 33.408 11.226 434 3HD2 LEU 54 3HD2 LEU 54 -4.047 34.589 11.860 435 H LYS 55 H LYS 55 -6.743 29.441 9.789 436 HA LYS 55 HA LYS 55 -7.562 31.538 7.944 437 1HB LYS 55 2HB LYS 55 -5.603 30.521 6.767 438 2HB LYS 55 1HB LYS 55 -6.374 28.926 6.895 439 1HG LYS 55 1HG LYS 55 -6.835 29.760 4.681 440 2HG LYS 55 2HG LYS 55 -8.351 29.878 5.595 441 1HD LYS 55 2HD LYS 55 -7.951 32.282 5.993 442 2HD LYS 55 1HD LYS 55 -6.367 32.168 5.193 443 1HE LYS 55 2HE LYS 55 -7.786 33.019 3.506 444 2HE LYS 55 1HE LYS 55 -7.688 31.285 3.138 445 1HZ LYS 55 1HZ LYS 55 -9.781 31.036 4.380 446 2HZ LYS 55 3HZ LYS 55 -9.874 32.680 4.520 447 3HZ LYS 55 2HZ LYS 55 -9.925 31.980 3.030 448 H VAL 56 H VAL 56 -9.662 31.194 7.205 449 HA VAL 56 HA VAL 56 -10.976 28.637 7.990 450 HB VAL 56 HB VAL 56 -12.967 29.989 8.670 451 1HG1 VAL 56 2HG1 VAL 56 -11.270 29.188 10.333 452 2HG1 VAL 56 3HG1 VAL 56 -10.427 30.747 10.179 453 3HG1 VAL 56 1HG1 VAL 56 -12.079 30.690 10.837 454 1HG2 VAL 56 1HG2 VAL 56 -12.424 32.032 7.344 455 2HG2 VAL 56 3HG2 VAL 56 -12.718 32.406 9.056 456 3HG2 VAL 56 2HG2 VAL 56 -11.055 32.358 8.432 No H/Q in entry = 456 Start of MODEL 17 Raw file had 466 H/Q atoms Start of MODEL 17 1 1H MET 1 2H MET 1 -1.600 20.022 -1.775 2 2H MET 1 3H MET 1 -1.936 19.774 -0.180 3 3H MET 1 1H MET 1 -0.462 20.362 -0.631 4 HA MET 1 HA MET 1 -0.220 18.103 -0.044 5 1HB MET 1 1HB MET 1 -1.423 16.388 -1.495 6 2HB MET 1 2HB MET 1 -2.434 17.259 -0.323 7 1HG MET 1 1HG MET 1 -2.158 18.352 -3.122 8 2HG MET 1 2HG MET 1 -3.214 16.962 -2.841 9 1HE MET 1 3HE MET 1 -4.074 19.786 -4.093 10 2HE MET 1 2HE MET 1 -5.168 18.393 -3.916 11 3HE MET 1 1HE MET 1 -5.665 19.994 -3.322 12 H ALA 2 H ALA 2 1.591 19.520 -1.060 13 HA ALA 2 HA ALA 2 2.727 17.983 -3.247 14 1HB ALA 2 1HB ALA 2 1.741 20.823 -3.669 15 2HB ALA 2 3HB ALA 2 3.047 20.121 -4.647 16 3HB ALA 2 2HB ALA 2 1.429 19.386 -4.667 17 H THR 3 H THR 3 3.120 21.392 -2.180 18 HA THR 3 HA THR 3 4.758 22.505 -1.092 19 HB THR 3 HB THR 3 5.752 21.604 0.802 20 HG1 THR 3 HG1 THR 3 5.942 19.276 -0.738 21 1HG2 THR 3 1HG2 THR 3 3.196 21.255 0.654 22 2HG2 THR 3 3HG2 THR 3 3.568 19.533 0.400 23 3HG2 THR 3 2HG2 THR 3 4.076 20.338 1.901 24 H ILE 4 H ILE 4 6.599 23.384 -1.761 25 HA ILE 4 HA ILE 4 8.635 23.710 -2.716 26 HB ILE 4 HB ILE 4 8.828 21.052 -1.723 27 1HG1 ILE 4 2HG1 ILE 4 10.243 23.093 -1.244 28 2HG1 ILE 4 1HG1 ILE 4 11.155 21.588 -1.487 29 1HG2 ILE 4 1HG2 ILE 4 9.983 21.305 -4.535 30 2HG2 ILE 4 2HG2 ILE 4 10.424 20.042 -3.369 31 3HG2 ILE 4 3HG2 ILE 4 8.762 20.139 -3.984 32 1HD1 ILE 4 1HD1 ILE 4 10.666 23.610 -3.714 33 2HD1 ILE 4 3HD1 ILE 4 12.106 23.627 -2.672 34 3HD1 ILE 4 2HD1 ILE 4 11.791 22.232 -3.725 35 H LYS 5 H LYS 5 6.461 21.370 -4.213 36 HA LYS 5 HA LYS 5 7.515 21.578 -6.875 37 1HB LYS 5 1HB LYS 5 4.822 20.713 -5.748 38 2HB LYS 5 2HB LYS 5 5.313 20.496 -7.435 39 1HG LYS 5 2HG LYS 5 7.186 19.074 -6.754 40 2HG LYS 5 1HG LYS 5 6.855 19.408 -5.038 41 1HD LYS 5 1HD LYS 5 4.580 18.374 -5.328 42 2HD LYS 5 2HD LYS 5 5.041 17.917 -6.985 43 1HE LYS 5 2HE LYS 5 6.896 16.562 -6.136 44 2HE LYS 5 1HE LYS 5 6.573 17.105 -4.475 45 1HZ LYS 5 1HZ LYS 5 4.729 15.538 -6.144 46 2HZ LYS 5 2HZ LYS 5 5.652 14.947 -4.910 47 3HZ LYS 5 3HZ LYS 5 4.450 16.031 -4.594 48 H ASP 6 H ASP 6 4.501 22.792 -5.383 49 HA ASP 6 HA ASP 6 3.442 24.291 -7.427 50 1HB ASP 6 1HB ASP 6 3.483 25.359 -4.589 51 2HB ASP 6 2HB ASP 6 2.169 25.408 -5.779 52 H VAL 7 H VAL 7 5.635 25.627 -4.889 53 HA VAL 7 HA VAL 7 5.821 28.213 -6.033 54 HB VAL 7 HB VAL 7 7.703 26.692 -4.177 55 1HG1 VAL 7 3HG1 VAL 7 8.827 28.627 -5.262 56 2HG1 VAL 7 2HG1 VAL 7 7.483 29.679 -4.769 57 3HG1 VAL 7 1HG1 VAL 7 8.528 28.933 -3.539 58 1HG2 VAL 7 1HG2 VAL 7 5.362 26.990 -3.357 59 2HG2 VAL 7 3HG2 VAL 7 6.523 27.947 -2.414 60 3HG2 VAL 7 2HG2 VAL 7 5.503 28.740 -3.635 61 H ALA 8 H ALA 8 8.027 25.352 -6.335 62 HA ALA 8 HA ALA 8 10.004 26.633 -7.883 63 1HB ALA 8 3HB ALA 8 9.031 23.749 -7.992 64 2HB ALA 8 1HB ALA 8 10.569 24.347 -8.653 65 3HB ALA 8 2HB ALA 8 10.279 24.395 -6.900 66 H LYS 9 H LYS 9 6.977 24.992 -8.889 67 HA LYS 9 HA LYS 9 7.514 25.329 -11.701 68 1HB LYS 9 1HB LYS 9 5.070 24.565 -10.064 69 2HB LYS 9 2HB LYS 9 5.019 24.705 -11.838 70 1HG LYS 9 2HG LYS 9 6.800 23.048 -12.071 71 2HG LYS 9 1HG LYS 9 7.000 22.965 -10.304 72 1HD LYS 9 1HD LYS 9 4.835 21.969 -10.007 73 2HD LYS 9 2HD LYS 9 4.353 22.350 -11.676 74 1HE LYS 9 1HE LYS 9 4.959 19.949 -11.404 75 2HE LYS 9 2HE LYS 9 6.017 20.784 -12.563 76 1HZ LYS 9 3HZ LYS 9 6.676 20.270 -9.746 77 2HZ LYS 9 1HZ LYS 9 7.225 19.388 -11.027 78 3HZ LYS 9 2HZ LYS 9 7.662 20.971 -10.867 79 H ARG 10 H ARG 10 6.342 27.541 -9.245 80 HA ARG 10 HA ARG 10 4.642 29.149 -10.856 81 1HB ARG 10 1HB ARG 10 4.888 29.434 -8.399 82 2HB ARG 10 2HB ARG 10 6.550 30.009 -8.639 83 1HG ARG 10 2HG ARG 10 5.008 31.910 -8.346 84 2HG ARG 10 1HG ARG 10 5.719 31.925 -9.972 85 1HD ARG 10 2HD ARG 10 3.091 30.500 -9.546 86 2HD ARG 10 1HD ARG 10 3.100 32.277 -9.601 87 HE ARG 10 HE ARG 10 4.606 31.352 -11.814 88 1HH1 ARG 10 1HH1 ARG 10 1.271 31.374 -10.612 89 2HH1 ARG 10 2HH1 ARG 10 0.557 31.250 -12.201 90 1HH2 ARG 10 2HH2 ARG 10 3.660 31.137 -13.896 91 2HH2 ARG 10 1HH2 ARG 10 1.920 31.151 -14.082 92 H ALA 11 H ALA 11 8.188 29.115 -10.357 93 HA ALA 11 HA ALA 11 8.545 30.988 -12.647 94 1HB ALA 11 1HB ALA 11 9.757 31.485 -10.549 95 2HB ALA 11 2HB ALA 11 10.516 29.876 -10.602 96 3HB ALA 11 3HB ALA 11 10.888 31.078 -11.861 97 H ASN 12 H ASN 12 7.930 27.837 -12.298 98 HA ASN 12 HA ASN 12 8.177 25.999 -13.585 99 1HB ASN 12 1HB ASN 12 8.101 27.490 -15.532 100 2HB ASN 12 2HB ASN 12 9.846 27.762 -15.420 101 1HD2 ASN 12 1HD2 ASN 12 10.389 25.088 -17.625 102 2HD2 ASN 12 2HD2 ASN 12 10.644 26.772 -17.230 103 H VAL 13 H VAL 13 11.361 27.313 -14.376 104 HA VAL 13 HA VAL 13 13.381 26.134 -14.329 105 HB VAL 13 HB VAL 13 12.983 26.513 -11.340 106 1HG1 VAL 13 3HG1 VAL 13 15.154 25.565 -12.317 107 2HG1 VAL 13 2HG1 VAL 13 15.348 27.107 -13.177 108 3HG1 VAL 13 1HG1 VAL 13 15.346 27.074 -11.400 109 1HG2 VAL 13 3HG2 VAL 13 13.125 28.551 -13.570 110 2HG2 VAL 13 2HG2 VAL 13 12.116 28.550 -12.106 111 3HG2 VAL 13 1HG2 VAL 13 13.850 28.916 -11.991 112 H SER 14 H SER 14 13.629 24.740 -11.329 113 HA SER 14 HA SER 14 12.149 22.321 -11.547 114 1HB SER 14 1HB SER 14 14.816 22.396 -12.928 115 2HB SER 14 2HB SER 14 14.420 20.968 -11.944 116 HG SER 14 HG SER 14 12.804 22.048 -14.013 117 H THR 15 H THR 15 11.920 23.013 -9.383 118 HA THR 15 HA THR 15 12.312 23.065 -7.135 119 HB THR 15 HB THR 15 13.887 21.081 -6.397 120 HG1 THR 15 HG1 THR 15 14.032 19.521 -8.012 121 1HG2 THR 15 2HG2 THR 15 11.421 21.151 -6.208 122 2HG2 THR 15 3HG2 THR 15 11.276 20.670 -7.915 123 3HG2 THR 15 1HG2 THR 15 11.975 19.543 -6.727 124 H THR 16 H THR 16 14.851 24.045 -9.084 125 HA THR 16 HA THR 16 16.848 24.280 -6.954 126 HB THR 16 HB THR 16 17.939 25.619 -9.005 127 HG1 THR 16 HG1 THR 16 16.218 23.797 -10.322 128 1HG2 THR 16 2HG2 THR 16 17.556 22.595 -8.874 129 2HG2 THR 16 1HG2 THR 16 18.817 23.428 -9.815 130 3HG2 THR 16 3HG2 THR 16 18.816 23.535 -8.039 131 H THR 17 H THR 17 14.699 26.391 -8.911 132 HA THR 17 HA THR 17 15.676 28.878 -8.140 133 HB THR 17 HB THR 17 13.949 28.466 -9.867 134 HG1 THR 17 HG1 THR 17 12.727 30.315 -9.327 135 1HG2 THR 17 3HG2 THR 17 12.598 26.844 -8.419 136 2HG2 THR 17 1HG2 THR 17 11.954 28.274 -7.576 137 3HG2 THR 17 2HG2 THR 17 11.650 28.054 -9.313 138 H VAL 18 H VAL 18 13.370 26.774 -6.341 139 HA VAL 18 HA VAL 18 12.698 28.660 -4.336 140 HB VAL 18 HB VAL 18 12.901 25.621 -4.105 141 1HG1 VAL 18 2HG1 VAL 18 11.324 27.728 -2.557 142 2HG1 VAL 18 1HG1 VAL 18 11.100 25.972 -2.390 143 3HG1 VAL 18 3HG1 VAL 18 12.645 26.716 -1.926 144 1HG2 VAL 18 3HG2 VAL 18 10.712 27.475 -5.126 145 2HG2 VAL 18 1HG2 VAL 18 11.503 26.145 -5.999 146 3HG2 VAL 18 2HG2 VAL 18 10.411 25.790 -4.643 147 H SER 19 H SER 19 15.175 26.026 -4.287 148 HA SER 19 HA SER 19 16.264 26.689 -1.764 149 1HB SER 19 1HB SER 19 17.669 25.443 -4.162 150 2HB SER 19 2HB SER 19 18.147 25.297 -2.452 151 HG SER 19 HG SER 19 16.890 23.510 -3.252 152 H HIS 20 H HIS 20 17.100 27.830 -5.073 153 HA HIS 20 HA HIS 20 19.454 29.248 -4.345 154 1HB HIS 20 1HB HIS 20 17.458 29.609 -6.607 155 2HB HIS 20 2HB HIS 20 18.972 30.521 -6.485 156 HD1 HIS 20 HD1 HIS 20 19.560 29.327 -8.849 157 HD2 HIS 20 HD2 HIS 20 19.403 26.813 -5.508 158 HE1 HIS 20 HE1 HIS 20 20.724 27.149 -9.462 159 H VAL 21 H VAL 21 16.011 30.269 -4.543 160 HA VAL 21 HA VAL 21 16.502 33.030 -4.012 161 HB VAL 21 HB VAL 21 14.109 31.182 -3.841 162 1HG1 VAL 21 2HG1 VAL 21 14.320 34.049 -2.864 163 2HG1 VAL 21 3HG1 VAL 21 12.784 33.366 -3.435 164 3HG1 VAL 21 1HG1 VAL 21 13.608 32.648 -2.033 165 1HG2 VAL 21 1HG2 VAL 21 14.840 33.638 -5.493 166 2HG2 VAL 21 3HG2 VAL 21 14.845 31.954 -6.052 167 3HG2 VAL 21 2HG2 VAL 21 13.311 32.742 -5.628 168 H ILE 22 H ILE 22 15.546 30.310 -1.829 169 HA ILE 22 HA ILE 22 15.467 31.940 0.526 170 HB ILE 22 HB ILE 22 15.829 28.938 0.131 171 1HG1 ILE 22 2HG1 ILE 22 13.363 30.502 1.013 172 2HG1 ILE 22 1HG1 ILE 22 13.689 30.122 -0.692 173 1HG2 ILE 22 1HG2 ILE 22 15.190 30.563 2.639 174 2HG2 ILE 22 3HG2 ILE 22 15.104 28.791 2.525 175 3HG2 ILE 22 2HG2 ILE 22 16.667 29.613 2.349 176 1HD1 ILE 22 3HD1 ILE 22 13.876 27.677 -0.014 177 2HD1 ILE 22 2HD1 ILE 22 13.265 28.151 1.589 178 3HD1 ILE 22 1HD1 ILE 22 12.251 28.383 0.148 179 H ASN 23 H ASN 23 17.966 29.689 -0.763 180 HA ASN 23 HA ASN 23 19.866 30.141 1.306 181 1HB ASN 23 1HB ASN 23 19.787 28.227 -0.338 182 2HB ASN 23 2HB ASN 23 20.376 29.345 -1.587 183 1HD2 ASN 23 1HD2 ASN 23 22.923 27.700 1.158 184 2HD2 ASN 23 2HD2 ASN 23 21.210 27.340 1.121 185 H LYS 24 H LYS 24 19.115 31.898 -1.691 186 HA LYS 24 HA LYS 24 19.863 33.894 -2.515 187 1HB LYS 24 2HB LYS 24 19.686 34.515 0.007 188 2HB LYS 24 1HB LYS 24 21.457 34.353 0.026 189 1HG LYS 24 2HG LYS 24 21.183 35.893 -2.193 190 2HG LYS 24 1HG LYS 24 19.735 36.414 -1.303 191 1HD LYS 24 1HD LYS 24 22.579 36.371 -0.187 192 2HD LYS 24 2HD LYS 24 21.730 37.820 -0.774 193 1HE LYS 24 1HE LYS 24 19.976 37.504 0.942 194 2HE LYS 24 2HE LYS 24 20.795 36.037 1.523 195 1HZ LYS 24 3HZ LYS 24 21.925 38.749 1.541 196 2HZ LYS 24 2HZ LYS 24 21.333 37.939 2.851 197 3HZ LYS 24 1HZ LYS 24 22.684 37.387 2.081 198 H THR 25 H THR 25 21.185 31.480 -3.132 199 HA THR 25 HA THR 25 24.055 31.791 -2.878 200 HB THR 25 HB THR 25 22.812 29.600 -3.091 201 HG1 THR 25 HG1 THR 25 24.858 30.284 -4.931 202 1HG2 THR 25 1HG2 THR 25 21.297 30.459 -4.971 203 2HG2 THR 25 3HG2 THR 25 22.693 30.276 -6.058 204 3HG2 THR 25 2HG2 THR 25 22.017 28.855 -5.230 205 H ARG 26 H ARG 26 21.587 32.772 -5.215 206 HA ARG 26 HA ARG 26 23.534 34.446 -6.600 207 1HB ARG 26 2HB ARG 26 23.475 31.948 -7.577 208 2HB ARG 26 1HB ARG 26 22.008 32.544 -8.382 209 1HG ARG 26 2HG ARG 26 24.667 34.038 -8.488 210 2HG ARG 26 1HG ARG 26 24.221 32.787 -9.671 211 1HD ARG 26 1HD ARG 26 22.056 34.117 -10.047 212 2HD ARG 26 2HD ARG 26 22.831 35.432 -9.141 213 HE ARG 26 HE ARG 26 24.654 34.629 -11.126 214 1HH1 ARG 26 2HH2 ARG 26 21.425 36.067 -10.869 215 2HH1 ARG 26 1HH2 ARG 26 21.538 36.913 -12.400 216 1HH2 ARG 26 2HH1 ARG 26 24.812 35.793 -13.114 217 2HH2 ARG 26 1HH1 ARG 26 23.482 36.786 -13.658 218 H PHE 27 H PHE 27 22.492 36.326 -7.005 219 HA PHE 27 HA PHE 27 19.756 36.718 -6.418 220 1HB PHE 27 1HB PHE 27 20.074 38.933 -7.300 221 2HB PHE 27 2HB PHE 27 21.553 38.464 -6.447 222 HD1 PHE 27 HD1 PHE 27 23.634 37.960 -7.708 223 HD2 PHE 27 HD2 PHE 27 20.049 39.274 -9.704 224 HE1 PHE 27 HE1 PHE 27 24.956 38.478 -9.747 225 HE2 PHE 27 HE2 PHE 27 21.370 39.789 -11.740 226 HZ PHE 27 HZ PHE 27 23.825 39.394 -11.763 227 H VAL 28 H VAL 28 17.929 37.041 -7.741 228 HA VAL 28 HA VAL 28 18.123 35.741 -10.418 229 HB VAL 28 HB VAL 28 15.435 36.160 -9.219 230 1HG1 VAL 28 1HG1 VAL 28 16.934 33.741 -10.336 231 2HG1 VAL 28 3HG1 VAL 28 15.195 33.801 -9.966 232 3HG1 VAL 28 2HG1 VAL 28 15.865 34.815 -11.265 233 1HG2 VAL 28 1HG2 VAL 28 17.478 34.303 -7.904 234 2HG2 VAL 28 3HG2 VAL 28 16.610 35.654 -7.130 235 3HG2 VAL 28 2HG2 VAL 28 15.719 34.208 -7.653 236 H ALA 29 H ALA 29 15.859 36.672 -11.658 237 HA ALA 29 HA ALA 29 16.676 39.384 -12.325 238 1HB ALA 29 3HB ALA 29 15.989 37.676 -14.012 239 2HB ALA 29 1HB ALA 29 14.338 37.724 -13.349 240 3HB ALA 29 2HB ALA 29 15.033 39.172 -14.113 241 H GLU 30 H GLU 30 15.756 39.270 -9.623 242 HA GLU 30 HA GLU 30 14.470 40.458 -8.179 243 1HB GLU 30 1HB GLU 30 14.735 42.086 -10.467 244 2HB GLU 30 2HB GLU 30 13.011 42.173 -10.044 245 1HG GLU 30 1HG GLU 30 13.591 42.753 -7.721 246 2HG GLU 30 2HG GLU 30 15.321 42.615 -8.105 247 H GLU 31 H GLU 31 12.216 40.500 -11.011 248 HA GLU 31 HA GLU 31 9.927 39.973 -9.446 249 1HB GLU 31 2HB GLU 31 10.625 39.931 -12.357 250 2HB GLU 31 1HB GLU 31 9.127 39.106 -11.867 251 1HG GLU 31 2HG GLU 31 9.787 41.915 -10.919 252 2HG GLU 31 1HG GLU 31 8.962 41.619 -12.465 253 H THR 32 H THR 32 12.220 37.747 -11.042 254 HA THR 32 HA THR 32 10.652 35.392 -10.792 255 HB THR 32 HB THR 32 13.675 35.568 -10.558 256 HG1 THR 32 HG1 THR 32 12.011 35.682 -12.854 257 1HG2 THR 32 3HG2 THR 32 11.767 33.515 -11.763 258 2HG2 THR 32 2HG2 THR 32 13.542 33.407 -11.784 259 3HG2 THR 32 1HG2 THR 32 12.666 33.334 -10.238 260 H ARG 33 H ARG 33 12.891 37.058 -8.530 261 HA ARG 33 HA ARG 33 12.724 35.027 -6.492 262 1HB ARG 33 1HB ARG 33 14.574 36.729 -6.776 263 2HB ARG 33 2HB ARG 33 13.448 37.975 -6.188 264 1HG ARG 33 2HG ARG 33 13.237 36.906 -4.054 265 2HG ARG 33 1HG ARG 33 14.024 35.429 -4.634 266 1HD ARG 33 2HD ARG 33 16.054 37.043 -5.130 267 2HD ARG 33 1HD ARG 33 15.241 38.101 -3.958 268 HE ARG 33 HE ARG 33 15.806 35.266 -3.228 269 1HH1 ARG 33 1HH1 ARG 33 16.711 38.679 -2.897 270 2HH1 ARG 33 2HH1 ARG 33 17.386 38.479 -1.301 271 1HH2 ARG 33 2HH2 ARG 33 16.788 34.992 -1.170 272 2HH2 ARG 33 1HH2 ARG 33 17.411 36.382 -0.302 273 H ASN 34 H ASN 34 11.068 38.148 -7.124 274 HA ASN 34 HA ASN 34 9.521 38.284 -4.762 275 1HB ASN 34 2HB ASN 34 9.761 40.137 -6.353 276 2HB ASN 34 1HB ASN 34 8.919 39.202 -7.604 277 1HD2 ASN 34 1HD2 ASN 34 6.006 40.948 -6.644 278 2HD2 ASN 34 2HD2 ASN 34 7.255 40.745 -7.862 279 H ALA 35 H ALA 35 8.858 36.699 -7.920 280 HA ALA 35 HA ALA 35 6.222 35.855 -7.397 281 1HB ALA 35 2HB ALA 35 7.288 35.810 -9.619 282 2HB ALA 35 3HB ALA 35 8.394 34.527 -9.072 283 3HB ALA 35 1HB ALA 35 6.648 34.206 -9.192 284 H VAL 36 H VAL 36 9.374 34.265 -6.673 285 HA VAL 36 HA VAL 36 8.262 31.813 -5.735 286 HB VAL 36 HB VAL 36 10.889 33.265 -5.282 287 1HG1 VAL 36 1HG1 VAL 36 9.959 30.608 -4.122 288 2HG1 VAL 36 2HG1 VAL 36 11.667 31.074 -4.256 289 3HG1 VAL 36 3HG1 VAL 36 10.566 32.021 -3.229 290 1HG2 VAL 36 3HG2 VAL 36 10.410 32.234 -7.500 291 2HG2 VAL 36 2HG2 VAL 36 11.743 31.407 -6.662 292 3HG2 VAL 36 1HG2 VAL 36 10.123 30.673 -6.699 293 H TRP 37 H TRP 37 9.384 34.739 -3.905 294 HA TRP 37 HA TRP 37 8.606 33.796 -1.351 295 1HB TRP 37 2HB TRP 37 8.848 36.591 -2.503 296 2HB TRP 37 1HB TRP 37 8.526 36.270 -0.793 297 HD1 TRP 37 HD1 TRP 37 11.250 37.198 -2.818 298 HE1 TRP 37 HE1 TRP 37 13.552 36.513 -1.887 299 HE3 TRP 37 HE3 TRP 37 9.727 33.719 0.615 300 HZ2 TRP 37 HZ2 TRP 37 14.579 34.701 0.068 301 HZ3 TRP 37 HZ3 TRP 37 11.407 32.531 1.995 302 HH2 TRP 37 HH2 TRP 37 13.825 33.015 1.728 303 H ALA 38 H ALA 38 6.775 35.564 -3.868 304 HA ALA 38 HA ALA 38 4.469 36.092 -2.279 305 1HB ALA 38 2HB ALA 38 4.769 35.710 -5.286 306 2HB ALA 38 3HB ALA 38 3.357 36.423 -4.473 307 3HB ALA 38 1HB ALA 38 4.934 37.242 -4.397 308 H ALA 39 H ALA 39 5.173 33.449 -4.637 309 HA ALA 39 HA ALA 39 2.732 32.085 -4.389 310 1HB ALA 39 3HB ALA 39 5.529 31.011 -4.926 311 2HB ALA 39 1HB ALA 39 4.015 30.134 -5.243 312 3HB ALA 39 2HB ALA 39 4.380 31.627 -6.136 313 H ILE 40 H ILE 40 5.694 31.857 -2.367 314 HA ILE 40 HA ILE 40 5.091 29.515 -0.960 315 HB ILE 40 HB ILE 40 6.653 32.022 -0.329 316 1HG1 ILE 40 2HG1 ILE 40 7.442 29.080 -0.504 317 2HG1 ILE 40 1HG1 ILE 40 7.442 30.186 -1.894 318 1HG2 ILE 40 3HG2 ILE 40 6.063 29.715 1.570 319 2HG2 ILE 40 2HG2 ILE 40 7.463 30.790 1.758 320 3HG2 ILE 40 1HG2 ILE 40 5.820 31.450 1.865 321 1HD1 ILE 40 1HD1 ILE 40 8.945 31.711 -0.434 322 2HD1 ILE 40 2HD1 ILE 40 9.181 30.277 0.588 323 3HD1 ILE 40 3HD1 ILE 40 9.675 30.246 -1.120 324 H LYS 41 H LYS 41 4.246 32.903 0.077 325 HA LYS 41 HA LYS 41 2.600 31.752 2.216 326 1HB LYS 41 1HB LYS 41 2.714 33.779 3.257 327 2HB LYS 41 2HB LYS 41 4.173 33.905 2.261 328 1HG LYS 41 2HG LYS 41 1.499 34.973 1.260 329 2HG LYS 41 1HG LYS 41 2.522 35.925 2.338 330 1HD LYS 41 1HD LYS 41 3.780 34.691 -0.097 331 2HD LYS 41 2HD LYS 41 2.772 36.133 -0.305 332 1HE LYS 41 2HE LYS 41 5.019 35.979 1.746 333 2HE LYS 41 1HE LYS 41 5.285 36.528 0.078 334 1HZ LYS 41 3HZ LYS 41 3.655 38.236 0.443 335 2HZ LYS 41 1HZ LYS 41 3.418 37.735 1.996 336 3HZ LYS 41 2HZ LYS 41 4.877 38.353 1.545 337 H GLU 42 H GLU 42 2.115 33.103 -1.006 338 HA GLU 42 HA GLU 42 -0.646 33.818 -0.610 339 1HB GLU 42 2HB GLU 42 0.812 34.748 -2.403 340 2HB GLU 42 1HB GLU 42 0.844 33.149 -3.181 341 1HG GLU 42 1HG GLU 42 -1.606 33.212 -3.445 342 2HG GLU 42 2HG GLU 42 -1.670 34.777 -2.607 343 H LEU 43 H LEU 43 1.000 30.932 -2.034 344 HA LEU 43 HA LEU 43 -1.557 29.607 -2.508 345 1HB LEU 43 2HB LEU 43 1.293 28.536 -2.640 346 2HB LEU 43 1HB LEU 43 -0.157 27.744 -3.291 347 HG LEU 43 HG LEU 43 0.939 30.455 -4.188 348 1HD1 LEU 43 2HD1 LEU 43 2.309 28.475 -4.868 349 2HD1 LEU 43 3HD1 LEU 43 0.861 27.760 -5.614 350 3HD1 LEU 43 1HD1 LEU 43 1.535 29.278 -6.253 351 1HD2 LEU 43 1HD2 LEU 43 -1.464 28.794 -5.047 352 2HD2 LEU 43 3HD2 LEU 43 -1.445 30.484 -4.485 353 3HD2 LEU 43 2HD2 LEU 43 -0.758 30.067 -6.069 354 H HIS 44 H HIS 44 0.539 29.979 0.230 355 HA HIS 44 HA HIS 44 0.648 28.911 2.274 356 1HB HIS 44 2HB HIS 44 -2.126 27.957 1.552 357 2HB HIS 44 1HB HIS 44 -1.454 28.107 3.180 358 HD1 HIS 44 HD1 HIS 44 -0.818 30.705 3.909 359 HD2 HIS 44 HD2 HIS 44 -3.499 30.203 0.733 360 HE1 HIS 44 HE1 HIS 44 -2.065 32.902 3.596 361 H TYR 45 H TYR 45 1.867 27.554 0.253 362 HA TYR 45 HA TYR 45 0.995 24.837 -0.060 363 1HB TYR 45 2HB TYR 45 2.825 24.606 -1.458 364 2HB TYR 45 1HB TYR 45 2.476 26.336 -1.575 365 HD1 TYR 45 HD1 TYR 45 3.778 27.115 1.171 366 HD2 TYR 45 HD2 TYR 45 5.102 24.695 -2.138 367 HE1 TYR 45 HE1 TYR 45 6.135 27.565 1.777 368 HE2 TYR 45 HE2 TYR 45 7.461 25.164 -1.528 369 HH TYR 45 HH TYR 45 8.878 26.247 -0.095 370 H SER 46 H SER 46 1.329 25.687 2.802 371 HA SER 46 HA SER 46 2.280 24.991 4.773 372 1HB SER 46 2HB SER 46 2.317 22.488 4.969 373 2HB SER 46 1HB SER 46 0.810 23.143 4.290 374 HG SER 46 HG SER 46 2.941 22.353 2.617 375 HA PRO 47 HA PRO 47 6.654 24.997 3.239 376 1HB PRO 47 1HB PRO 47 7.273 26.728 5.485 377 2HB PRO 47 2HB PRO 47 7.329 27.110 3.744 378 1HG PRO 47 2HG PRO 47 5.392 27.999 5.690 379 2HG PRO 47 1HG PRO 47 5.416 28.341 3.938 380 1HD PRO 47 1HD PRO 47 3.663 26.552 5.408 381 2HD PRO 47 2HD PRO 47 3.632 26.953 3.666 382 H SER 48 H SER 48 8.445 23.906 4.206 383 HA SER 48 HA SER 48 7.849 21.847 6.010 384 1HB SER 48 1HB SER 48 10.574 23.125 5.534 385 2HB SER 48 2HB SER 48 10.246 21.461 6.075 386 HG SER 48 HG SER 48 10.633 21.540 3.836 387 H ALA 49 H ALA 49 9.698 24.882 6.656 388 HA ALA 49 HA ALA 49 10.117 26.041 8.571 389 1HB ALA 49 2HB ALA 49 7.433 24.850 9.386 390 2HB ALA 49 1HB ALA 49 8.268 26.166 10.243 391 3HB ALA 49 3HB ALA 49 7.712 26.404 8.571 392 H VAL 50 H VAL 50 8.402 23.579 10.483 393 HA VAL 50 HA VAL 50 10.695 23.194 12.169 394 HB VAL 50 HB VAL 50 8.275 23.042 12.864 395 1HG1 VAL 50 1HG1 VAL 50 7.533 21.698 10.858 396 2HG1 VAL 50 3HG1 VAL 50 8.390 20.295 11.538 397 3HG1 VAL 50 2HG1 VAL 50 7.018 21.009 12.414 398 1HG2 VAL 50 2HG2 VAL 50 10.211 22.062 14.173 399 2HG2 VAL 50 1HG2 VAL 50 8.642 21.277 14.468 400 3HG2 VAL 50 3HG2 VAL 50 9.845 20.492 13.420 401 H ALA 51 H ALA 51 11.982 21.300 12.445 402 HA ALA 51 HA ALA 51 11.771 19.082 10.572 403 1HB ALA 51 1HB ALA 51 14.068 21.075 10.320 404 2HB ALA 51 2HB ALA 51 13.998 19.485 9.525 405 3HB ALA 51 3HB ALA 51 12.817 20.746 9.098 406 H ARG 52 H ARG 52 13.944 20.913 12.796 407 HA ARG 52 HA ARG 52 15.475 18.650 13.616 408 1HB ARG 52 2HB ARG 52 14.885 21.293 15.018 409 2HB ARG 52 1HB ARG 52 16.136 20.131 15.514 410 1HG ARG 52 1HG ARG 52 17.144 20.329 13.207 411 2HG ARG 52 2HG ARG 52 15.975 21.623 12.858 412 1HD ARG 52 1HD ARG 52 16.837 22.904 14.812 413 2HD ARG 52 2HD ARG 52 18.043 21.633 15.102 414 HE ARG 52 HE ARG 52 18.124 23.724 13.076 415 1HH1 ARG 52 1HH1 ARG 52 19.204 20.448 13.903 416 2HH1 ARG 52 2HH1 ARG 52 20.611 20.507 12.869 417 1HH2 ARG 52 1HH2 ARG 52 19.975 23.783 11.702 418 2HH2 ARG 52 2HH2 ARG 52 21.045 22.403 11.608 419 H SER 53 H SER 53 12.564 20.244 15.020 420 HA SER 53 HA SER 53 12.394 18.505 17.291 421 1HB SER 53 1HB SER 53 10.132 20.013 15.922 422 2HB SER 53 2HB SER 53 10.234 19.523 17.629 423 HG SER 53 HG SER 53 10.801 21.724 17.307 424 H LEU 54 H LEU 54 10.422 17.056 17.647 425 HA LEU 54 HA LEU 54 10.389 15.025 15.572 426 1HB LEU 54 2HB LEU 54 8.785 15.299 18.155 427 2HB LEU 54 1HB LEU 54 8.901 13.833 17.156 428 HG LEU 54 HG LEU 54 11.268 15.224 18.502 429 1HD1 LEU 54 1HD1 LEU 54 9.706 14.180 20.122 430 2HD1 LEU 54 3HD1 LEU 54 9.797 12.651 19.215 431 3HD1 LEU 54 2HD1 LEU 54 11.244 13.287 20.033 432 1HD2 LEU 54 3HD2 LEU 54 10.977 12.667 16.871 433 2HD2 LEU 54 2HD2 LEU 54 12.047 14.052 16.549 434 3HD2 LEU 54 1HD2 LEU 54 12.372 12.983 17.930 435 H LYS 55 H LYS 55 9.575 16.589 13.900 436 HA LYS 55 HA LYS 55 7.927 17.402 12.548 437 1HB LYS 55 2HB LYS 55 6.324 15.200 13.924 438 2HB LYS 55 1HB LYS 55 5.795 16.076 12.471 439 1HG LYS 55 1HG LYS 55 8.496 14.690 12.545 440 2HG LYS 55 2HG LYS 55 7.012 13.780 12.182 441 1HD LYS 55 1HD LYS 55 6.514 15.233 10.284 442 2HD LYS 55 2HD LYS 55 7.871 16.305 10.695 443 1HE LYS 55 1HE LYS 55 8.537 14.825 8.869 444 2HE LYS 55 2HE LYS 55 9.456 14.415 10.332 445 1HZ LYS 55 3HZ LYS 55 7.056 13.004 9.388 446 2HZ LYS 55 1HZ LYS 55 8.609 12.482 9.195 447 3HZ LYS 55 2HZ LYS 55 7.963 12.606 10.706 448 H VAL 56 H VAL 56 5.127 16.724 14.386 449 HA VAL 56 HA VAL 56 3.550 18.168 15.202 450 HB VAL 56 HB VAL 56 5.002 17.470 17.146 451 1HG1 VAL 56 2HG1 VAL 56 6.263 20.194 16.637 452 2HG1 VAL 56 1HG1 VAL 56 6.327 19.383 18.214 453 3HG1 VAL 56 3HG1 VAL 56 7.068 18.617 16.794 454 1HG2 VAL 56 3HG2 VAL 56 2.818 18.909 17.216 455 2HG2 VAL 56 1HG2 VAL 56 3.819 18.785 18.680 456 3HG2 VAL 56 2HG2 VAL 56 3.907 20.242 17.668 No H/Q in entry = 456 Start of MODEL 18 Raw file had 466 H/Q atoms Start of MODEL 18 1 1H MET 1 3H MET 1 2.733 20.589 3.292 2 2H MET 1 1H MET 1 3.347 19.142 2.783 3 3H MET 1 2H MET 1 4.286 20.175 3.670 4 HA MET 1 HA MET 1 4.407 21.748 1.973 5 1HB MET 1 2HB MET 1 4.888 18.896 1.026 6 2HB MET 1 1HB MET 1 5.379 20.328 0.089 7 1HG MET 1 1HG MET 1 6.709 21.132 1.999 8 2HG MET 1 2HG MET 1 6.225 19.715 2.947 9 1HE MET 1 3HE MET 1 8.767 19.340 3.506 10 2HE MET 1 1HE MET 1 10.044 19.148 2.281 11 3HE MET 1 2HE MET 1 9.236 20.721 2.484 12 H ALA 2 H ALA 2 3.599 19.479 -0.483 13 HA ALA 2 HA ALA 2 2.063 19.541 -2.168 14 1HB ALA 2 3HB ALA 2 0.638 18.732 -0.262 15 2HB ALA 2 1HB ALA 2 0.123 20.412 0.013 16 3HB ALA 2 2HB ALA 2 -0.273 19.602 -1.519 17 H THR 3 H THR 3 3.628 22.001 -1.631 18 HA THR 3 HA THR 3 1.963 23.798 -3.250 19 HB THR 3 HB THR 3 3.347 24.970 -0.823 20 HG1 THR 3 HG1 THR 3 0.776 23.791 -1.005 21 1HG2 THR 3 2HG2 THR 3 2.590 26.421 -2.711 22 2HG2 THR 3 3HG2 THR 3 0.935 25.803 -2.500 23 3HG2 THR 3 1HG2 THR 3 1.699 26.758 -1.210 24 H ILE 4 H ILE 4 5.102 23.597 -1.422 25 HA ILE 4 HA ILE 4 6.612 25.149 -3.224 26 HB ILE 4 HB ILE 4 7.367 24.389 -0.947 27 1HG1 ILE 4 2HG1 ILE 4 9.331 23.478 -3.085 28 2HG1 ILE 4 1HG1 ILE 4 8.929 25.191 -2.840 29 1HG2 ILE 4 2HG2 ILE 4 6.579 21.974 -1.339 30 2HG2 ILE 4 1HG2 ILE 4 8.079 21.751 -2.274 31 3HG2 ILE 4 3HG2 ILE 4 8.157 22.177 -0.550 32 1HD1 ILE 4 3HD1 ILE 4 9.617 24.988 -0.448 33 2HD1 ILE 4 2HD1 ILE 4 10.085 23.297 -0.746 34 3HD1 ILE 4 1HD1 ILE 4 10.949 24.616 -1.568 35 H LYS 5 H LYS 5 5.723 21.741 -3.284 36 HA LYS 5 HA LYS 5 7.479 20.870 -5.306 37 1HB LYS 5 1HB LYS 5 4.665 19.965 -4.555 38 2HB LYS 5 2HB LYS 5 5.816 19.025 -5.521 39 1HG LYS 5 2HG LYS 5 6.484 20.049 -2.713 40 2HG LYS 5 1HG LYS 5 5.688 18.483 -2.995 41 1HD LYS 5 1HD LYS 5 7.584 17.789 -4.461 42 2HD LYS 5 2HD LYS 5 8.393 19.337 -4.121 43 1HE LYS 5 2HE LYS 5 8.407 18.797 -1.702 44 2HE LYS 5 1HE LYS 5 7.610 17.245 -2.044 45 1HZ LYS 5 3HZ LYS 5 9.509 16.637 -3.359 46 2HZ LYS 5 1HZ LYS 5 10.248 18.076 -3.038 47 3HZ LYS 5 2HZ LYS 5 9.969 17.002 -1.818 48 H ASP 6 H ASP 6 3.982 21.605 -5.617 49 HA ASP 6 HA ASP 6 3.943 21.563 -8.449 50 1HB ASP 6 1HB ASP 6 2.100 23.129 -6.599 51 2HB ASP 6 2HB ASP 6 1.724 22.495 -8.216 52 H VAL 7 H VAL 7 4.031 24.386 -6.187 53 HA VAL 7 HA VAL 7 3.975 26.372 -8.194 54 HB VAL 7 HB VAL 7 5.117 26.414 -5.372 55 1HG1 VAL 7 3HG1 VAL 7 4.622 28.628 -7.405 56 2HG1 VAL 7 1HG1 VAL 7 4.733 28.938 -5.659 57 3HG1 VAL 7 2HG1 VAL 7 6.128 28.262 -6.531 58 1HG2 VAL 7 1HG2 VAL 7 2.662 25.923 -5.622 59 2HG2 VAL 7 3HG2 VAL 7 2.975 27.477 -4.822 60 3HG2 VAL 7 2HG2 VAL 7 2.483 27.441 -6.531 61 H ALA 8 H ALA 8 6.804 24.720 -6.651 62 HA ALA 8 HA ALA 8 8.827 26.350 -7.731 63 1HB ALA 8 3HB ALA 8 8.803 23.352 -7.196 64 2HB ALA 8 2HB ALA 8 10.263 24.305 -7.544 65 3HB ALA 8 1HB ALA 8 9.316 24.637 -6.079 66 H LYS 9 H LYS 9 7.414 23.329 -9.111 67 HA LYS 9 HA LYS 9 8.932 23.391 -11.511 68 1HB LYS 9 1HB LYS 9 6.118 22.262 -11.064 69 2HB LYS 9 2HB LYS 9 7.245 21.789 -12.350 70 1HG LYS 9 2HG LYS 9 7.933 21.491 -9.395 71 2HG LYS 9 1HG LYS 9 7.087 20.223 -10.298 72 1HD LYS 9 1HD LYS 9 9.646 21.398 -11.365 73 2HD LYS 9 2HD LYS 9 9.706 20.149 -10.114 74 1HE LYS 9 1HE LYS 9 8.682 18.542 -11.509 75 2HE LYS 9 2HE LYS 9 8.044 19.771 -12.622 76 1HZ LYS 9 1HZ LYS 9 10.902 19.196 -12.257 77 2HZ LYS 9 3HZ LYS 9 9.969 18.573 -13.474 78 3HZ LYS 9 2HZ LYS 9 10.225 20.202 -13.378 79 H ARG 10 H ARG 10 5.637 24.630 -10.754 80 HA ARG 10 HA ARG 10 5.015 25.550 -13.352 81 1HB ARG 10 1HB ARG 10 3.438 25.268 -11.422 82 2HB ARG 10 2HB ARG 10 4.146 26.716 -10.671 83 1HG ARG 10 2HG ARG 10 3.325 27.089 -13.503 84 2HG ARG 10 1HG ARG 10 1.985 26.715 -12.399 85 1HD ARG 10 1HD ARG 10 2.701 28.558 -10.899 86 2HD ARG 10 2HD ARG 10 4.046 28.928 -11.996 87 HE ARG 10 HE ARG 10 2.583 30.006 -13.428 88 1HH1 ARG 10 1HH2 ARG 10 0.755 28.022 -11.125 89 2HH1 ARG 10 2HH2 ARG 10 -0.795 28.692 -11.574 90 1HH2 ARG 10 1HH1 ARG 10 0.528 30.858 -14.035 91 2HH2 ARG 10 2HH1 ARG 10 -0.928 30.293 -13.247 92 H ALA 11 H ALA 11 6.857 27.080 -10.691 93 HA ALA 11 HA ALA 11 6.955 29.677 -11.949 94 1HB ALA 11 2HB ALA 11 7.158 29.368 -9.507 95 2HB ALA 11 1HB ALA 11 8.668 28.457 -9.743 96 3HB ALA 11 3HB ALA 11 8.593 30.185 -10.171 97 H ASN 12 H ASN 12 9.306 26.914 -11.666 98 HA ASN 12 HA ASN 12 10.512 27.545 -14.189 99 1HB ASN 12 1HB ASN 12 11.342 29.373 -12.496 100 2HB ASN 12 2HB ASN 12 12.295 28.051 -11.799 101 1HD2 ASN 12 1HD2 ASN 12 14.864 28.916 -14.059 102 2HD2 ASN 12 2HD2 ASN 12 14.367 28.596 -12.410 103 H VAL 13 H VAL 13 11.677 25.853 -14.889 104 HA VAL 13 HA VAL 13 12.001 23.517 -14.936 105 HB VAL 13 HB VAL 13 14.338 23.258 -13.620 106 1HG1 VAL 13 2HG1 VAL 13 13.836 24.956 -16.105 107 2HG1 VAL 13 3HG1 VAL 13 15.402 24.245 -15.648 108 3HG1 VAL 13 1HG1 VAL 13 14.029 23.188 -16.054 109 1HG2 VAL 13 1HG2 VAL 13 13.916 25.521 -12.475 110 2HG2 VAL 13 2HG2 VAL 13 15.473 25.338 -13.309 111 3HG2 VAL 13 3HG2 VAL 13 14.160 26.256 -14.073 112 H SER 14 H SER 14 13.423 23.890 -11.665 113 HA SER 14 HA SER 14 11.267 22.314 -10.451 114 1HB SER 14 1HB SER 14 14.112 21.262 -10.752 115 2HB SER 14 2HB SER 14 12.884 20.550 -9.682 116 HG SER 14 HG SER 14 12.675 20.870 -12.498 117 H THR 15 H THR 15 12.397 21.609 -8.092 118 HA THR 15 HA THR 15 12.391 23.973 -6.586 119 HB THR 15 HB THR 15 13.382 22.452 -4.788 120 HG1 THR 15 HG1 THR 15 14.528 21.050 -6.112 121 1HG2 THR 15 1HG2 THR 15 10.943 22.718 -5.163 122 2HG2 THR 15 3HG2 THR 15 10.993 21.429 -6.388 123 3HG2 THR 15 2HG2 THR 15 11.348 21.052 -4.686 124 H THR 16 H THR 16 14.977 22.652 -8.492 125 HA THR 16 HA THR 16 17.270 23.495 -7.137 126 HB THR 16 HB THR 16 16.833 23.858 -10.124 127 HG1 THR 16 HG1 THR 16 17.398 21.587 -10.182 128 1HG2 THR 16 1HG2 THR 16 19.024 24.526 -9.156 129 2HG2 THR 16 2HG2 THR 16 19.195 22.905 -8.439 130 3HG2 THR 16 3HG2 THR 16 19.187 23.100 -10.209 131 H THR 17 H THR 17 14.923 25.381 -9.109 132 HA THR 17 HA THR 17 16.411 27.848 -8.974 133 HB THR 17 HB THR 17 13.463 27.268 -9.509 134 HG1 THR 17 HG1 THR 17 15.026 26.408 -10.978 135 1HG2 THR 17 1HG2 THR 17 15.150 29.786 -9.900 136 2HG2 THR 17 2HG2 THR 17 13.527 29.548 -10.584 137 3HG2 THR 17 3HG2 THR 17 13.745 29.605 -8.822 138 H VAL 18 H VAL 18 13.803 26.371 -6.980 139 HA VAL 18 HA VAL 18 13.283 28.637 -5.361 140 HB VAL 18 HB VAL 18 13.109 25.668 -4.700 141 1HG1 VAL 18 2HG1 VAL 18 12.001 28.145 -3.312 142 2HG1 VAL 18 3HG1 VAL 18 11.442 26.488 -2.986 143 3HG1 VAL 18 1HG1 VAL 18 13.122 26.942 -2.632 144 1HG2 VAL 18 2HG2 VAL 18 11.098 27.712 -5.742 145 2HG2 VAL 18 3HG2 VAL 18 11.714 26.288 -6.611 146 3HG2 VAL 18 1HG2 VAL 18 10.676 26.079 -5.185 147 H SER 19 H SER 19 15.786 26.088 -5.180 148 HA SER 19 HA SER 19 16.830 26.668 -2.631 149 1HB SER 19 1HB SER 19 18.414 25.868 -5.102 150 2HB SER 19 2HB SER 19 18.852 25.580 -3.403 151 HG SER 19 HG SER 19 16.600 24.520 -4.794 152 H HIS 20 H HIS 20 17.411 28.252 -5.804 153 HA HIS 20 HA HIS 20 19.564 29.905 -4.956 154 1HB HIS 20 1HB HIS 20 17.450 30.358 -7.088 155 2HB HIS 20 2HB HIS 20 18.904 31.342 -6.886 156 HD1 HIS 20 HD1 HIS 20 19.365 30.543 -9.453 157 HD2 HIS 20 HD2 HIS 20 19.701 27.615 -6.495 158 HE1 HIS 20 HE1 HIS 20 20.659 28.592 -10.443 159 H VAL 21 H VAL 21 16.060 30.129 -4.522 160 HA VAL 21 HA VAL 21 16.127 32.954 -3.795 161 HB VAL 21 HB VAL 21 13.895 30.954 -3.275 162 1HG1 VAL 21 3HG1 VAL 21 13.690 33.209 -2.278 163 2HG1 VAL 21 1HG1 VAL 21 13.938 33.942 -3.876 164 3HG1 VAL 21 2HG1 VAL 21 12.489 32.962 -3.560 165 1HG2 VAL 21 2HG2 VAL 21 14.901 32.142 -5.838 166 2HG2 VAL 21 3HG2 VAL 21 14.151 30.569 -5.539 167 3HG2 VAL 21 1HG2 VAL 21 13.143 32.028 -5.605 168 H ILE 22 H ILE 22 15.683 29.829 -2.048 169 HA ILE 22 HA ILE 22 15.050 30.721 0.470 170 HB ILE 22 HB ILE 22 16.829 28.411 -0.397 171 1HG1 ILE 22 2HG1 ILE 22 13.956 28.502 0.648 172 2HG1 ILE 22 1HG1 ILE 22 14.380 28.501 -1.077 173 1HG2 ILE 22 2HG2 ILE 22 15.688 29.077 2.360 174 2HG2 ILE 22 3HG2 ILE 22 16.383 27.504 1.913 175 3HG2 ILE 22 1HG2 ILE 22 17.409 28.948 1.925 176 1HD1 ILE 22 2HD1 ILE 22 15.711 26.351 -0.607 177 2HD1 ILE 22 3HD1 ILE 22 14.889 26.313 0.971 178 3HD1 ILE 22 1HD1 ILE 22 13.939 26.218 -0.525 179 H ASN 23 H ASN 23 18.439 30.275 -0.734 180 HA ASN 23 HA ASN 23 19.309 32.021 1.543 181 1HB ASN 23 1HB ASN 23 21.487 30.836 1.355 182 2HB ASN 23 2HB ASN 23 20.142 29.749 1.759 183 1HD2 ASN 23 1HD2 ASN 23 22.067 29.453 -1.894 184 2HD2 ASN 23 2HD2 ASN 23 22.179 30.925 -0.945 185 H LYS 24 H LYS 24 18.336 32.829 -1.202 186 HA LYS 24 HA LYS 24 19.000 34.096 -3.014 187 1HB LYS 24 1HB LYS 24 18.983 35.574 -0.895 188 2HB LYS 24 2HB LYS 24 20.760 35.536 -1.009 189 1HG LYS 24 1HG LYS 24 20.707 36.521 -3.228 190 2HG LYS 24 2HG LYS 24 18.940 36.325 -3.331 191 1HD LYS 24 1HD LYS 24 18.699 37.887 -1.379 192 2HD LYS 24 2HD LYS 24 20.461 38.154 -1.420 193 1HE LYS 24 1HE LYS 24 20.303 39.010 -3.722 194 2HE LYS 24 2HE LYS 24 18.563 38.657 -3.758 195 1HZ LYS 24 1HZ LYS 24 18.359 40.215 -1.886 196 2HZ LYS 24 3HZ LYS 24 19.938 40.642 -2.095 197 3HZ LYS 24 2HZ LYS 24 18.839 40.917 -3.304 198 H THR 25 H THR 25 20.368 31.791 -3.277 199 HA THR 25 HA THR 25 23.226 32.071 -3.268 200 HB THR 25 HB THR 25 21.319 30.018 -3.721 201 HG1 THR 25 HG1 THR 25 23.308 28.772 -3.760 202 1HG2 THR 25 1HG2 THR 25 21.467 30.507 -6.163 203 2HG2 THR 25 2HG2 THR 25 23.230 30.273 -6.085 204 3HG2 THR 25 3HG2 THR 25 22.135 28.913 -5.753 205 H ARG 26 H ARG 26 20.661 32.867 -5.580 206 HA ARG 26 HA ARG 26 22.536 34.479 -7.126 207 1HB ARG 26 2HB ARG 26 22.858 32.227 -8.129 208 2HB ARG 26 1HB ARG 26 21.108 32.110 -8.418 209 1HG ARG 26 1HG ARG 26 21.195 34.083 -9.893 210 2HG ARG 26 2HG ARG 26 22.928 34.283 -9.551 211 1HD ARG 26 2HD ARG 26 23.367 32.035 -10.529 212 2HD ARG 26 1HD ARG 26 21.634 31.858 -10.876 213 HE ARG 26 HE ARG 26 21.860 33.249 -12.713 214 1HH1 ARG 26 2HH1 ARG 26 24.699 33.585 -10.616 215 2HH1 ARG 26 1HH1 ARG 26 25.622 34.498 -11.784 216 1HH2 ARG 26 1HH2 ARG 26 23.082 34.471 -14.244 217 2HH2 ARG 26 2HH2 ARG 26 24.691 35.025 -13.843 218 H PHE 27 H PHE 27 21.388 36.332 -7.157 219 HA PHE 27 HA PHE 27 18.479 36.305 -7.098 220 1HB PHE 27 1HB PHE 27 18.670 38.707 -6.995 221 2HB PHE 27 2HB PHE 27 19.860 37.992 -5.899 222 HD1 PHE 27 HD1 PHE 27 22.290 38.048 -6.461 223 HD2 PHE 27 HD2 PHE 27 19.342 40.007 -8.918 224 HE1 PHE 27 HE1 PHE 27 24.083 39.366 -7.563 225 HE2 PHE 27 HE2 PHE 27 21.136 41.326 -10.017 226 HZ PHE 27 HZ PHE 27 23.508 41.005 -9.342 227 H VAL 28 H VAL 28 17.084 36.647 -8.778 228 HA VAL 28 HA VAL 28 18.301 36.919 -11.493 229 HB VAL 28 HB VAL 28 15.698 35.589 -10.629 230 1HG1 VAL 28 2HG1 VAL 28 17.057 35.881 -13.346 231 2HG1 VAL 28 3HG1 VAL 28 15.686 34.795 -13.020 232 3HG1 VAL 28 1HG1 VAL 28 15.481 36.553 -12.869 233 1HG2 VAL 28 3HG2 VAL 28 17.860 34.378 -10.045 234 2HG2 VAL 28 1HG2 VAL 28 16.809 33.494 -11.173 235 3HG2 VAL 28 2HG2 VAL 28 18.242 34.355 -11.778 236 H ALA 29 H ALA 29 18.359 39.200 -11.258 237 HA ALA 29 HA ALA 29 17.583 41.316 -11.515 238 1HB ALA 29 2HB ALA 29 16.521 40.213 -13.524 239 2HB ALA 29 1HB ALA 29 15.030 40.043 -12.569 240 3HB ALA 29 3HB ALA 29 15.667 41.661 -12.939 241 H GLU 30 H GLU 30 16.691 39.494 -9.100 242 HA GLU 30 HA GLU 30 15.751 39.899 -7.062 243 1HB GLU 30 1HB GLU 30 16.196 42.500 -8.104 244 2HB GLU 30 2HB GLU 30 14.545 42.516 -7.460 245 1HG GLU 30 1HG GLU 30 16.102 43.130 -5.684 246 2HG GLU 30 2HG GLU 30 15.397 41.542 -5.320 247 H GLU 31 H GLU 31 13.653 41.411 -9.577 248 HA GLU 31 HA GLU 31 11.186 41.153 -8.422 249 1HB GLU 31 1HB GLU 31 11.745 42.194 -10.638 250 2HB GLU 31 2HB GLU 31 11.832 40.563 -11.341 251 1HG GLU 31 1HG GLU 31 9.621 41.492 -11.777 252 2HG GLU 31 2HG GLU 31 9.459 40.170 -10.603 253 H THR 32 H THR 32 12.897 38.540 -10.276 254 HA THR 32 HA THR 32 10.772 36.674 -10.192 255 HB THR 32 HB THR 32 13.762 36.128 -10.119 256 HG1 THR 32 HG1 THR 32 11.991 36.648 -12.275 257 1HG2 THR 32 3HG2 THR 32 11.377 34.537 -11.159 258 2HG2 THR 32 1HG2 THR 32 13.080 34.098 -11.427 259 3HG2 THR 32 2HG2 THR 32 12.416 34.109 -9.777 260 H ARG 33 H ARG 33 13.367 37.402 -7.826 261 HA ARG 33 HA ARG 33 12.732 35.181 -6.100 262 1HB ARG 33 1HB ARG 33 14.187 37.782 -5.448 263 2HB ARG 33 2HB ARG 33 14.270 36.256 -4.541 264 1HG ARG 33 1HG ARG 33 15.376 36.868 -7.312 265 2HG ARG 33 2HG ARG 33 16.241 36.255 -5.884 266 1HD ARG 33 2HD ARG 33 14.703 34.200 -6.044 267 2HD ARG 33 1HD ARG 33 14.256 34.786 -7.655 268 HE ARG 33 HE ARG 33 17.131 34.591 -7.300 269 1HH1 ARG 33 1HH2 ARG 33 14.149 32.840 -8.089 270 2HH1 ARG 33 2HH2 ARG 33 14.962 31.581 -8.985 271 1HH2 ARG 33 1HH1 ARG 33 18.205 32.870 -8.412 272 2HH2 ARG 33 2HH1 ARG 33 17.267 31.595 -9.168 273 H ASN 34 H ASN 34 11.792 38.637 -6.229 274 HA ASN 34 HA ASN 34 10.326 38.668 -3.784 275 1HB ASN 34 2HB ASN 34 10.203 40.276 -6.351 276 2HB ASN 34 1HB ASN 34 9.052 40.559 -5.031 277 1HD2 ASN 34 1HD2 ASN 34 13.037 41.611 -4.610 278 2HD2 ASN 34 2HD2 ASN 34 12.543 40.484 -5.855 279 H ALA 35 H ALA 35 9.452 37.748 -7.142 280 HA ALA 35 HA ALA 35 6.665 37.411 -6.715 281 1HB ALA 35 3HB ALA 35 7.751 37.501 -8.941 282 2HB ALA 35 2HB ALA 35 8.523 35.929 -8.624 283 3HB ALA 35 1HB ALA 35 6.753 36.039 -8.755 284 H VAL 36 H VAL 36 9.362 34.982 -6.605 285 HA VAL 36 HA VAL 36 7.810 32.765 -5.837 286 HB VAL 36 HB VAL 36 10.694 33.540 -5.234 287 1HG1 VAL 36 1HG1 VAL 36 9.177 30.952 -4.682 288 2HG1 VAL 36 3HG1 VAL 36 10.953 31.044 -4.773 289 3HG1 VAL 36 2HG1 VAL 36 10.080 31.954 -3.518 290 1HG2 VAL 36 2HG2 VAL 36 10.017 33.159 -7.622 291 2HG2 VAL 36 3HG2 VAL 36 11.183 31.954 -7.034 292 3HG2 VAL 36 1HG2 VAL 36 9.460 31.533 -7.172 293 H TRP 37 H TRP 37 9.522 35.174 -3.723 294 HA TRP 37 HA TRP 37 8.712 34.030 -1.264 295 1HB TRP 37 2HB TRP 37 9.474 36.826 -2.111 296 2HB TRP 37 1HB TRP 37 8.999 36.467 -0.446 297 HD1 TRP 37 HD1 TRP 37 11.974 37.082 -2.128 298 HE1 TRP 37 HE1 TRP 37 14.036 35.843 -1.210 299 HE3 TRP 37 HE3 TRP 37 9.596 33.452 0.608 300 HZ2 TRP 37 HZ2 TRP 37 14.573 33.590 0.463 301 HZ3 TRP 37 HZ3 TRP 37 10.933 31.769 1.840 302 HH2 TRP 37 HH2 TRP 37 13.412 31.824 1.761 303 H ALA 38 H ALA 38 7.074 36.414 -3.389 304 HA ALA 38 HA ALA 38 4.940 37.003 -1.593 305 1HB ALA 38 2HB ALA 38 5.474 38.356 -3.594 306 2HB ALA 38 1HB ALA 38 4.982 37.005 -4.641 307 3HB ALA 38 3HB ALA 38 3.779 37.815 -3.611 308 H ALA 39 H ALA 39 5.225 34.607 -4.277 309 HA ALA 39 HA ALA 39 2.658 33.481 -4.056 310 1HB ALA 39 1HB ALA 39 4.256 33.062 -5.906 311 2HB ALA 39 3HB ALA 39 5.279 32.117 -4.800 312 3HB ALA 39 2HB ALA 39 3.644 31.544 -5.205 313 H ILE 40 H ILE 40 5.691 32.701 -2.275 314 HA ILE 40 HA ILE 40 4.691 30.418 -0.914 315 HB ILE 40 HB ILE 40 6.890 32.424 -0.327 316 1HG1 ILE 40 2HG1 ILE 40 7.121 29.451 -0.865 317 2HG1 ILE 40 1HG1 ILE 40 6.925 30.595 -2.208 318 1HG2 ILE 40 3HG2 ILE 40 6.041 29.982 1.296 319 2HG2 ILE 40 2HG2 ILE 40 7.636 30.755 1.441 320 3HG2 ILE 40 1HG2 ILE 40 6.170 31.664 1.865 321 1HD1 ILE 40 1HD1 ILE 40 8.926 31.841 -1.415 322 2HD1 ILE 40 2HD1 ILE 40 9.135 30.659 -0.104 323 3HD1 ILE 40 3HD1 ILE 40 9.313 30.150 -1.797 324 H LYS 41 H LYS 41 4.375 33.898 -0.256 325 HA LYS 41 HA LYS 41 3.321 33.458 2.430 326 1HB LYS 41 2HB LYS 41 4.722 35.408 1.876 327 2HB LYS 41 1HB LYS 41 3.537 35.931 0.662 328 1HG LYS 41 1HG LYS 41 1.845 36.297 2.388 329 2HG LYS 41 2HG LYS 41 2.897 35.571 3.622 330 1HD LYS 41 1HD LYS 41 3.405 37.777 4.033 331 2HD LYS 41 2HD LYS 41 4.583 37.494 2.731 332 1HE LYS 41 2HE LYS 41 1.774 38.648 2.371 333 2HE LYS 41 1HE LYS 41 3.281 39.589 2.386 334 1HZ LYS 41 2HZ LYS 41 3.974 38.180 0.488 335 2HZ LYS 41 1HZ LYS 41 2.430 37.595 0.409 336 3HZ LYS 41 3HZ LYS 41 2.721 39.204 0.174 337 H GLU 42 H GLU 42 2.072 34.166 -0.842 338 HA GLU 42 HA GLU 42 -0.599 34.750 0.104 339 1HB GLU 42 2HB GLU 42 0.827 34.584 -2.521 340 2HB GLU 42 1HB GLU 42 -0.934 34.343 -2.544 341 1HG GLU 42 1HG GLU 42 -0.399 36.719 -2.863 342 2HG GLU 42 2HG GLU 42 -1.247 36.479 -1.323 343 H LEU 43 H LEU 43 0.939 31.955 -1.585 344 HA LEU 43 HA LEU 43 -1.550 30.452 -1.606 345 1HB LEU 43 2HB LEU 43 1.324 29.586 -2.135 346 2HB LEU 43 1HB LEU 43 -0.131 28.640 -2.512 347 HG LEU 43 HG LEU 43 0.461 31.414 -3.656 348 1HD1 LEU 43 2HD1 LEU 43 2.087 29.713 -4.437 349 2HD1 LEU 43 3HD1 LEU 43 0.739 28.656 -4.924 350 3HD1 LEU 43 1HD1 LEU 43 0.991 30.215 -5.746 351 1HD2 LEU 43 3HD2 LEU 43 -1.679 29.310 -4.190 352 2HD2 LEU 43 2HD2 LEU 43 -1.916 30.993 -3.660 353 3HD2 LEU 43 1HD2 LEU 43 -1.338 30.654 -5.304 354 H HIS 44 H HIS 44 1.241 30.749 0.540 355 HA HIS 44 HA HIS 44 1.591 29.972 2.663 356 1HB HIS 44 2HB HIS 44 -0.974 28.391 2.641 357 2HB HIS 44 1HB HIS 44 -0.124 29.120 4.005 358 HD1 HIS 44 HD1 HIS 44 0.141 32.066 3.013 359 HD2 HIS 44 HD2 HIS 44 -3.355 29.779 2.699 360 HE1 HIS 44 HE1 HIS 44 -1.826 33.672 2.857 361 H TYR 45 H TYR 45 3.087 28.483 2.985 362 HA TYR 45 HA TYR 45 2.915 25.869 1.533 363 1HB TYR 45 2HB TYR 45 5.168 27.607 2.584 364 2HB TYR 45 1HB TYR 45 5.421 25.883 2.297 365 HD1 TYR 45 HD2 TYR 45 3.299 28.082 0.121 366 HD2 TYR 45 HD1 TYR 45 7.051 26.030 0.609 367 HE1 TYR 45 HE2 TYR 45 3.863 28.553 -2.241 368 HE2 TYR 45 HE1 TYR 45 7.627 26.552 -1.732 369 HH TYR 45 HH TYR 45 5.451 28.401 -3.876 370 H SER 46 H SER 46 4.326 24.170 2.876 371 HA SER 46 HA SER 46 4.034 24.390 5.776 372 1HB SER 46 1HB SER 46 2.751 22.154 5.811 373 2HB SER 46 2HB SER 46 1.822 23.608 5.377 374 HG SER 46 HG SER 46 1.973 23.038 3.229 375 HA PRO 47 HA PRO 47 7.573 21.959 3.981 376 1HB PRO 47 1HB PRO 47 9.526 23.475 5.390 377 2HB PRO 47 2HB PRO 47 9.117 23.594 3.658 378 1HG PRO 47 1HG PRO 47 8.519 25.484 5.805 379 2HG PRO 47 2HG PRO 47 8.263 25.669 4.045 380 1HD PRO 47 1HD PRO 47 6.293 25.106 6.110 381 2HD PRO 47 2HD PRO 47 6.038 25.362 4.361 382 H SER 48 H SER 48 6.653 20.283 5.342 383 HA SER 48 HA SER 48 6.629 18.819 7.100 384 1HB SER 48 2HB SER 48 9.070 18.782 6.447 385 2HB SER 48 1HB SER 48 9.377 19.966 7.739 386 HG SER 48 HG SER 48 8.443 18.447 9.201 387 H ALA 49 H ALA 49 5.525 21.533 7.520 388 HA ALA 49 HA ALA 49 5.126 21.387 10.371 389 1HB ALA 49 2HB ALA 49 6.742 23.721 9.244 390 2HB ALA 49 3HB ALA 49 6.056 23.644 10.885 391 3HB ALA 49 1HB ALA 49 7.329 22.500 10.399 392 H VAL 50 H VAL 50 3.676 23.269 11.069 393 HA VAL 50 HA VAL 50 2.306 24.677 8.899 394 HB VAL 50 HB VAL 50 1.257 22.390 8.934 395 1HG1 VAL 50 1HG1 VAL 50 1.595 22.008 11.408 396 2HG1 VAL 50 3HG1 VAL 50 0.298 23.188 11.720 397 3HG1 VAL 50 2HG1 VAL 50 -0.061 21.680 10.849 398 1HG2 VAL 50 2HG2 VAL 50 -0.011 24.450 8.279 399 2HG2 VAL 50 3HG2 VAL 50 -1.047 23.190 8.988 400 3HG2 VAL 50 1HG2 VAL 50 -0.574 24.602 9.960 401 H ALA 51 H ALA 51 1.148 26.477 9.665 402 HA ALA 51 HA ALA 51 2.005 27.484 12.222 403 1HB ALA 51 1HB ALA 51 -0.087 28.483 10.240 404 2HB ALA 51 3HB ALA 51 0.533 29.406 11.630 405 3HB ALA 51 2HB ALA 51 1.626 28.959 10.301 406 H ARG 52 H ARG 52 -1.304 26.791 10.931 407 HA ARG 52 HA ARG 52 -2.088 25.493 13.414 408 1HB ARG 52 1HB ARG 52 -2.231 27.944 13.983 409 2HB ARG 52 2HB ARG 52 -3.405 28.142 12.662 410 1HG ARG 52 1HG ARG 52 -4.901 26.485 13.751 411 2HG ARG 52 2HG ARG 52 -3.718 26.278 15.063 412 1HD ARG 52 1HD ARG 52 -3.945 28.656 15.664 413 2HD ARG 52 2HD ARG 52 -5.083 28.905 14.327 414 HE ARG 52 HE ARG 52 -5.643 27.724 16.925 415 1HH1 ARG 52 2HH1 ARG 52 -6.661 27.948 13.521 416 2HH1 ARG 52 1HH1 ARG 52 -8.269 27.328 13.841 417 1HH2 ARG 52 1HH2 ARG 52 -7.775 26.950 17.317 418 2HH2 ARG 52 2HH2 ARG 52 -8.924 26.828 16.005 419 H SER 53 H SER 53 -2.316 23.872 11.691 420 HA SER 53 HA SER 53 -3.524 22.641 10.198 421 1HB SER 53 2HB SER 53 -5.815 24.247 11.413 422 2HB SER 53 1HB SER 53 -6.009 22.791 10.411 423 HG SER 53 HG SER 53 -4.731 21.677 11.962 424 H LEU 54 H LEU 54 -5.943 25.173 9.731 425 HA LEU 54 HA LEU 54 -4.631 26.394 7.458 426 1HB LEU 54 1HB LEU 54 -6.274 25.570 5.773 427 2HB LEU 54 2HB LEU 54 -5.234 24.272 6.395 428 HG LEU 54 HG LEU 54 -7.623 24.550 8.061 429 1HD1 LEU 54 3HD1 LEU 54 -8.059 24.001 5.091 430 2HD1 LEU 54 2HD1 LEU 54 -9.276 23.803 6.375 431 3HD1 LEU 54 1HD1 LEU 54 -8.651 25.423 5.985 432 1HD2 LEU 54 1HD2 LEU 54 -6.126 22.565 7.929 433 2HD2 LEU 54 3HD2 LEU 54 -7.813 22.146 7.552 434 3HD2 LEU 54 2HD2 LEU 54 -6.624 22.314 6.241 435 H LYS 55 H LYS 55 -6.207 27.890 6.316 436 HA LYS 55 HA LYS 55 -7.830 29.492 6.305 437 1HB LYS 55 1HB LYS 55 -9.321 27.564 7.175 438 2HB LYS 55 2HB LYS 55 -9.111 28.300 8.780 439 1HG LYS 55 1HG LYS 55 -10.042 30.414 7.993 440 2HG LYS 55 2HG LYS 55 -10.089 29.813 6.323 441 1HD LYS 55 1HD LYS 55 -12.333 29.706 7.374 442 2HD LYS 55 2HD LYS 55 -11.733 28.088 6.950 443 1HE LYS 55 1HE LYS 55 -12.796 28.200 9.225 444 2HE LYS 55 2HE LYS 55 -11.113 27.642 9.262 445 1HZ LYS 55 3HZ LYS 55 -11.992 30.392 9.808 446 2HZ LYS 55 2HZ LYS 55 -11.606 29.274 10.956 447 3HZ LYS 55 1HZ LYS 55 -10.449 29.823 9.916 448 H VAL 56 H VAL 56 -7.157 28.715 9.793 449 HA VAL 56 HA VAL 56 -5.767 31.259 10.114 450 HB VAL 56 HB VAL 56 -8.231 31.857 10.234 451 1HG1 VAL 56 1HG1 VAL 56 -8.887 29.662 11.353 452 2HG1 VAL 56 2HG1 VAL 56 -8.170 30.298 12.853 453 3HG1 VAL 56 3HG1 VAL 56 -9.559 31.124 12.108 454 1HG2 VAL 56 1HG2 VAL 56 -6.449 33.178 11.377 455 2HG2 VAL 56 2HG2 VAL 56 -7.992 33.213 12.263 456 3HG2 VAL 56 3HG2 VAL 56 -6.663 32.175 12.831 No H/Q in entry = 456 Start of MODEL 19 Raw file had 466 H/Q atoms Start of MODEL 19 1 1H MET 1 2H MET 1 7.445 17.963 3.834 2 2H MET 1 1H MET 1 8.422 16.782 3.224 3 3H MET 1 3H MET 1 8.690 18.360 2.832 4 HA MET 1 HA MET 1 7.706 17.407 0.977 5 1HB MET 1 2HB MET 1 5.571 16.192 1.112 6 2HB MET 1 1HB MET 1 6.822 15.404 2.091 7 1HG MET 1 2HG MET 1 5.031 15.372 3.563 8 2HG MET 1 1HG MET 1 5.839 16.863 4.050 9 1HE MET 1 3HE MET 1 2.778 15.153 2.498 10 2HE MET 1 2HE MET 1 1.842 16.478 1.769 11 3HE MET 1 1HE MET 1 3.371 15.957 1.029 12 H ALA 2 H ALA 2 5.905 18.344 -0.261 13 HA ALA 2 HA ALA 2 4.616 20.112 -0.899 14 1HB ALA 2 3HB ALA 2 3.120 19.284 0.905 15 2HB ALA 2 2HB ALA 2 3.944 20.356 2.063 16 3HB ALA 2 1HB ALA 2 3.027 21.047 0.711 17 H THR 3 H THR 3 4.176 22.614 -0.360 18 HA THR 3 HA THR 3 4.977 24.705 0.104 19 HB THR 3 HB THR 3 6.248 23.189 2.122 20 HG1 THR 3 HG1 THR 3 6.331 25.247 3.077 21 1HG2 THR 3 1HG2 THR 3 8.387 23.412 0.823 22 2HG2 THR 3 3HG2 THR 3 8.195 25.181 0.881 23 3HG2 THR 3 2HG2 THR 3 8.426 24.259 2.382 24 H ILE 4 H ILE 4 7.097 22.237 -1.266 25 HA ILE 4 HA ILE 4 8.333 24.332 -3.000 26 HB ILE 4 HB ILE 4 9.507 21.984 -1.507 27 1HG1 ILE 4 1HG1 ILE 4 10.890 24.593 -2.104 28 2HG1 ILE 4 2HG1 ILE 4 9.547 24.598 -0.940 29 1HG2 ILE 4 3HG2 ILE 4 10.537 23.194 -4.109 30 2HG2 ILE 4 1HG2 ILE 4 11.560 22.273 -2.983 31 3HG2 ILE 4 2HG2 ILE 4 10.180 21.482 -3.770 32 1HD1 ILE 4 1HD1 ILE 4 10.681 22.667 0.239 33 2HD1 ILE 4 2HD1 ILE 4 12.090 22.935 -0.812 34 3HD1 ILE 4 3HD1 ILE 4 11.568 24.208 0.314 35 H LYS 5 H LYS 5 7.151 20.950 -2.701 36 HA LYS 5 HA LYS 5 7.811 19.976 -5.214 37 1HB LYS 5 1HB LYS 5 6.883 18.456 -3.672 38 2HB LYS 5 2HB LYS 5 5.463 19.474 -3.368 39 1HG LYS 5 1HG LYS 5 4.614 19.029 -5.640 40 2HG LYS 5 2HG LYS 5 6.078 18.096 -6.020 41 1HD LYS 5 1HD LYS 5 4.560 16.401 -5.453 42 2HD LYS 5 2HD LYS 5 5.400 16.670 -3.911 43 1HE LYS 5 1HE LYS 5 3.045 16.600 -3.416 44 2HE LYS 5 2HE LYS 5 3.535 18.301 -3.301 45 1HZ LYS 5 2HZ LYS 5 2.236 17.057 -5.628 46 2HZ LYS 5 1HZ LYS 5 1.493 18.022 -4.517 47 3HZ LYS 5 3HZ LYS 5 2.662 18.648 -5.500 48 H ASP 6 H ASP 6 4.684 21.691 -4.408 49 HA ASP 6 HA ASP 6 4.008 21.643 -7.265 50 1HB ASP 6 1HB ASP 6 2.655 22.947 -4.878 51 2HB ASP 6 2HB ASP 6 1.994 22.907 -6.522 52 H VAL 7 H VAL 7 5.083 24.111 -4.891 53 HA VAL 7 HA VAL 7 4.837 26.383 -6.536 54 HB VAL 7 HB VAL 7 6.670 25.638 -4.239 55 1HG1 VAL 7 3HG1 VAL 7 6.505 28.288 -5.748 56 2HG1 VAL 7 1HG1 VAL 7 7.267 28.081 -4.154 57 3HG1 VAL 7 2HG1 VAL 7 7.941 27.250 -5.569 58 1HG2 VAL 7 2HG2 VAL 7 4.147 26.060 -3.990 59 2HG2 VAL 7 3HG2 VAL 7 5.211 27.054 -2.970 60 3HG2 VAL 7 1HG2 VAL 7 4.485 27.747 -4.440 61 H ALA 8 H ALA 8 7.351 23.880 -6.392 62 HA ALA 8 HA ALA 8 9.452 25.118 -7.742 63 1HB ALA 8 2HB ALA 8 8.436 22.265 -7.622 64 2HB ALA 8 3HB ALA 8 9.908 22.691 -8.505 65 3HB ALA 8 1HB ALA 8 9.811 22.992 -6.762 66 H LYS 9 H LYS 9 7.091 22.864 -9.297 67 HA LYS 9 HA LYS 9 7.861 23.741 -11.956 68 1HB LYS 9 1HB LYS 9 5.754 21.927 -10.751 69 2HB LYS 9 2HB LYS 9 5.610 22.413 -12.453 70 1HG LYS 9 1HG LYS 9 8.360 21.624 -11.851 71 2HG LYS 9 2HG LYS 9 7.227 20.338 -11.387 72 1HD LYS 9 1HD LYS 9 7.866 19.995 -13.715 73 2HD LYS 9 2HD LYS 9 6.164 20.500 -13.657 74 1HE LYS 9 1HE LYS 9 7.153 21.781 -15.415 75 2HE LYS 9 2HE LYS 9 7.005 22.900 -14.048 76 1HZ LYS 9 2HZ LYS 9 9.338 22.327 -13.531 77 2HZ LYS 9 3HZ LYS 9 9.420 21.522 -14.970 78 3HZ LYS 9 1HZ LYS 9 9.126 23.148 -14.945 79 H ARG 10 H ARG 10 5.205 24.591 -9.689 80 HA ARG 10 HA ARG 10 3.569 26.011 -11.487 81 1HB ARG 10 1HB ARG 10 2.927 25.517 -9.164 82 2HB ARG 10 2HB ARG 10 4.213 26.586 -8.567 83 1HG ARG 10 1HG ARG 10 2.018 27.717 -8.519 84 2HG ARG 10 2HG ARG 10 3.126 28.528 -9.643 85 1HD ARG 10 2HD ARG 10 2.032 27.621 -11.553 86 2HD ARG 10 1HD ARG 10 1.195 26.383 -10.595 87 HE ARG 10 HE ARG 10 0.384 29.156 -11.018 88 1HH1 ARG 10 1HH2 ARG 10 0.138 26.331 -8.891 89 2HH1 ARG 10 2HH2 ARG 10 -1.399 26.808 -8.210 90 1HH2 ARG 10 1HH1 ARG 10 -1.627 29.799 -10.085 91 2HH2 ARG 10 2HH1 ARG 10 -2.406 28.787 -8.892 92 H ALA 11 H ALA 11 6.543 26.992 -9.734 93 HA ALA 11 HA ALA 11 6.510 29.707 -10.677 94 1HB ALA 11 2HB ALA 11 8.811 27.961 -9.693 95 2HB ALA 11 1HB ALA 11 8.862 29.726 -9.904 96 3HB ALA 11 3HB ALA 11 7.784 29.009 -8.685 97 H ASN 12 H ASN 12 8.649 26.894 -11.607 98 HA ASN 12 HA ASN 12 8.171 27.183 -14.380 99 1HB ASN 12 1HB ASN 12 10.594 28.108 -14.873 100 2HB ASN 12 2HB ASN 12 9.224 29.201 -14.637 101 1HD2 ASN 12 1HD2 ASN 12 10.580 30.819 -11.825 102 2HD2 ASN 12 2HD2 ASN 12 9.239 30.659 -12.942 103 H VAL 13 H VAL 13 11.502 26.929 -13.098 104 HA VAL 13 HA VAL 13 11.879 24.469 -14.511 105 HB VAL 13 HB VAL 13 13.630 25.849 -12.428 106 1HG1 VAL 13 1HG1 VAL 13 14.214 23.692 -14.507 107 2HG1 VAL 13 3HG1 VAL 13 15.459 24.572 -13.590 108 3HG1 VAL 13 2HG1 VAL 13 14.312 23.515 -12.740 109 1HG2 VAL 13 1HG2 VAL 13 13.527 26.002 -15.473 110 2HG2 VAL 13 2HG2 VAL 13 13.156 27.316 -14.331 111 3HG2 VAL 13 3HG2 VAL 13 14.818 26.700 -14.467 112 H SER 14 H SER 14 12.834 24.753 -11.059 113 HA SER 14 HA SER 14 10.998 22.629 -10.275 114 1HB SER 14 2HB SER 14 12.883 21.482 -11.554 115 2HB SER 14 1HB SER 14 13.983 22.033 -10.268 116 HG SER 14 HG SER 14 13.105 19.913 -9.924 117 H THR 15 H THR 15 12.634 21.714 -8.084 118 HA THR 15 HA THR 15 11.985 23.594 -6.097 119 HB THR 15 HB THR 15 13.298 22.196 -4.605 120 HG1 THR 15 HG1 THR 15 15.174 21.958 -5.769 121 1HG2 THR 15 2HG2 THR 15 11.168 21.287 -5.793 122 2HG2 THR 15 3HG2 THR 15 12.290 20.298 -6.754 123 3HG2 THR 15 1HG2 THR 15 12.230 20.110 -4.988 124 H THR 16 H THR 16 14.855 23.287 -8.137 125 HA THR 16 HA THR 16 16.757 24.756 -6.748 126 HB THR 16 HB THR 16 17.491 25.465 -9.110 127 HG1 THR 16 HG1 THR 16 16.324 24.471 -10.776 128 1HG2 THR 16 2HG2 THR 16 18.298 23.406 -7.975 129 2HG2 THR 16 1HG2 THR 16 16.883 22.517 -8.590 130 3HG2 THR 16 3HG2 THR 16 18.101 23.148 -9.724 131 H THR 17 H THR 17 14.054 25.972 -8.798 132 HA THR 17 HA THR 17 14.675 28.699 -8.781 133 HB THR 17 HB THR 17 11.887 27.485 -8.570 134 HG1 THR 17 HG1 THR 17 12.274 27.701 -11.001 135 1HG2 THR 17 2HG2 THR 17 12.971 29.993 -9.937 136 2HG2 THR 17 1HG2 THR 17 11.284 29.433 -9.983 137 3HG2 THR 17 3HG2 THR 17 12.000 29.959 -8.446 138 H VAL 18 H VAL 18 13.132 26.703 -6.241 139 HA VAL 18 HA VAL 18 12.534 29.037 -4.587 140 HB VAL 18 HB VAL 18 12.499 26.071 -3.869 141 1HG1 VAL 18 1HG1 VAL 18 11.229 28.562 -2.645 142 2HG1 VAL 18 2HG1 VAL 18 10.826 26.896 -2.169 143 3HG1 VAL 18 3HG1 VAL 18 12.470 27.520 -1.907 144 1HG2 VAL 18 2HG2 VAL 18 10.340 27.895 -5.021 145 2HG2 VAL 18 3HG2 VAL 18 11.033 26.446 -5.790 146 3HG2 VAL 18 1HG2 VAL 18 10.031 26.285 -4.329 147 H SER 19 H SER 19 14.949 26.355 -4.645 148 HA SER 19 HA SER 19 16.267 26.925 -2.231 149 1HB SER 19 2HB SER 19 17.549 25.976 -4.825 150 2HB SER 19 1HB SER 19 18.117 25.670 -3.166 151 HG SER 19 HG SER 19 16.107 24.561 -2.824 152 H HIS 20 H HIS 20 16.438 28.480 -5.407 153 HA HIS 20 HA HIS 20 18.805 29.940 -5.144 154 1HB HIS 20 2HB HIS 20 16.158 30.591 -6.489 155 2HB HIS 20 1HB HIS 20 17.609 31.590 -6.672 156 HD1 HIS 20 HD1 HIS 20 16.629 30.390 -9.260 157 HD2 HIS 20 HD2 HIS 20 19.148 28.360 -6.629 158 HE1 HIS 20 HE1 HIS 20 17.830 28.583 -10.599 159 H VAL 21 H VAL 21 15.512 31.162 -4.501 160 HA VAL 21 HA VAL 21 16.491 33.530 -3.303 161 HB VAL 21 HB VAL 21 13.794 32.199 -2.810 162 1HG1 VAL 21 2HG1 VAL 21 14.790 35.080 -2.762 163 2HG1 VAL 21 1HG1 VAL 21 13.079 34.607 -2.656 164 3HG1 VAL 21 3HG1 VAL 21 14.216 34.120 -1.379 165 1HG2 VAL 21 1HG2 VAL 21 14.814 33.883 -5.137 166 2HG2 VAL 21 2HG2 VAL 21 14.104 32.254 -5.205 167 3HG2 VAL 21 3HG2 VAL 21 13.088 33.646 -4.787 168 H ILE 22 H ILE 22 15.972 30.301 -1.960 169 HA ILE 22 HA ILE 22 15.804 31.137 0.752 170 HB ILE 22 HB ILE 22 16.703 28.515 -0.479 171 1HG1 ILE 22 2HG1 ILE 22 14.260 29.472 -0.739 172 2HG1 ILE 22 1HG1 ILE 22 14.482 27.784 -0.247 173 1HG2 ILE 22 3HG2 ILE 22 16.153 29.312 2.407 174 2HG2 ILE 22 2HG2 ILE 22 16.167 27.619 1.850 175 3HG2 ILE 22 1HG2 ILE 22 17.640 28.604 1.736 176 1HD1 ILE 22 3HD1 ILE 22 14.106 30.075 1.727 177 2HD1 ILE 22 1HD1 ILE 22 12.773 29.080 1.104 178 3HD1 ILE 22 2HD1 ILE 22 14.059 28.331 2.072 179 H ASN 23 H ASN 23 18.639 29.991 -1.186 180 HA ASN 23 HA ASN 23 20.411 31.722 0.319 181 1HB ASN 23 1HB ASN 23 21.606 30.121 1.622 182 2HB ASN 23 2HB ASN 23 19.894 29.830 1.969 183 1HD2 ASN 23 1HD2 ASN 23 19.855 26.777 -0.150 184 2HD2 ASN 23 2HD2 ASN 23 18.945 28.262 -0.009 185 H LYS 24 H LYS 24 19.756 31.022 -2.506 186 HA LYS 24 HA LYS 24 22.556 30.705 -3.385 187 1HB LYS 24 2HB LYS 24 21.393 28.330 -2.975 188 2HB LYS 24 1HB LYS 24 20.671 28.667 -4.561 189 1HG LYS 24 2HG LYS 24 22.655 27.549 -5.139 190 2HG LYS 24 1HG LYS 24 23.138 29.255 -5.273 191 1HD LYS 24 1HD LYS 24 24.080 29.169 -2.977 192 2HD LYS 24 2HD LYS 24 23.572 27.469 -2.830 193 1HE LYS 24 1HE LYS 24 25.016 26.876 -4.758 194 2HE LYS 24 2HE LYS 24 25.528 28.573 -4.897 195 1HZ LYS 24 3HZ LYS 24 25.965 26.841 -2.564 196 2HZ LYS 24 2HZ LYS 24 27.104 27.264 -3.679 197 3HZ LYS 24 1HZ LYS 24 26.444 28.413 -2.697 198 H THR 25 H THR 25 20.720 32.810 -3.578 199 HA THR 25 HA THR 25 19.382 32.723 -6.148 200 HB THR 25 HB THR 25 18.462 33.882 -4.209 201 HG1 THR 25 HG1 THR 25 19.078 35.203 -6.571 202 1HG2 THR 25 2HG2 THR 25 20.627 34.650 -3.212 203 2HG2 THR 25 3HG2 THR 25 20.780 35.833 -4.529 204 3HG2 THR 25 1HG2 THR 25 19.443 35.962 -3.367 205 H ARG 26 H ARG 26 22.465 33.948 -4.903 206 HA ARG 26 HA ARG 26 24.243 34.936 -5.963 207 1HB ARG 26 2HB ARG 26 22.962 33.363 -8.229 208 2HB ARG 26 1HB ARG 26 24.459 34.285 -8.469 209 1HG ARG 26 1HG ARG 26 25.704 32.929 -7.059 210 2HG ARG 26 2HG ARG 26 24.289 32.448 -6.093 211 1HD ARG 26 2HD ARG 26 24.651 31.626 -8.997 212 2HD ARG 26 1HD ARG 26 25.261 30.651 -7.640 213 HE ARG 26 HE ARG 26 22.589 31.172 -7.028 214 1HH1 ARG 26 2HH2 ARG 26 24.346 29.650 -9.709 215 2HH1 ARG 26 1HH2 ARG 26 23.066 28.517 -10.072 216 1HH2 ARG 26 2HH1 ARG 26 20.956 29.650 -7.462 217 2HH2 ARG 26 1HH1 ARG 26 21.104 28.546 -8.816 218 H PHE 27 H PHE 27 24.386 36.089 -8.659 219 HA PHE 27 HA PHE 27 23.072 38.607 -8.032 220 1HB PHE 27 1HB PHE 27 25.435 38.145 -9.061 221 2HB PHE 27 2HB PHE 27 24.558 38.020 -10.593 222 HD1 PHE 27 HD2 PHE 27 22.696 40.079 -10.844 223 HD2 PHE 27 HD1 PHE 27 26.392 40.205 -8.617 224 HE1 PHE 27 HE2 PHE 27 22.731 42.552 -11.032 225 HE2 PHE 27 HE1 PHE 27 26.416 42.680 -8.811 226 HZ PHE 27 HZ PHE 27 24.589 43.853 -10.018 227 H VAL 28 H VAL 28 20.886 38.474 -8.290 228 HA VAL 28 HA VAL 28 19.935 38.363 -11.084 229 HB VAL 28 HB VAL 28 17.906 37.054 -10.356 230 1HG1 VAL 28 3HG1 VAL 28 19.866 36.000 -11.538 231 2HG1 VAL 28 2HG1 VAL 28 20.539 35.558 -9.950 232 3HG1 VAL 28 1HG1 VAL 28 18.986 34.871 -10.481 233 1HG2 VAL 28 2HG2 VAL 28 19.598 36.556 -7.869 234 2HG2 VAL 28 1HG2 VAL 28 18.060 37.446 -7.937 235 3HG2 VAL 28 3HG2 VAL 28 18.093 35.703 -8.281 236 H ALA 29 H ALA 29 17.769 39.403 -11.254 237 HA ALA 29 HA ALA 29 17.716 41.792 -9.625 238 1HB ALA 29 1HB ALA 29 17.098 41.770 -12.025 239 2HB ALA 29 3HB ALA 29 15.723 40.701 -11.662 240 3HB ALA 29 2HB ALA 29 15.757 42.361 -11.017 241 H GLU 30 H GLU 30 15.536 42.502 -8.644 242 HA GLU 30 HA GLU 30 14.809 40.705 -6.544 243 1HB GLU 30 1HB GLU 30 13.535 43.238 -7.649 244 2HB GLU 30 2HB GLU 30 12.983 42.425 -6.166 245 1HG GLU 30 2HG GLU 30 15.806 43.479 -6.647 246 2HG GLU 30 1HG GLU 30 14.563 44.285 -5.669 247 H GLU 31 H GLU 31 13.786 40.993 -9.826 248 HA GLU 31 HA GLU 31 11.128 40.257 -9.833 249 1HB GLU 31 1HB GLU 31 13.391 39.366 -11.669 250 2HB GLU 31 2HB GLU 31 11.661 39.163 -12.033 251 1HG GLU 31 1HG GLU 31 11.320 41.596 -11.913 252 2HG GLU 31 2HG GLU 31 13.022 41.836 -11.464 253 H THR 32 H THR 32 13.950 37.961 -9.829 254 HA THR 32 HA THR 32 12.284 35.640 -9.655 255 HB THR 32 HB THR 32 14.532 34.620 -8.814 256 HG1 THR 32 HG1 THR 32 15.496 36.524 -8.124 257 1HG2 THR 32 1HG2 THR 32 14.362 36.096 -11.480 258 2HG2 THR 32 3HG2 THR 32 15.461 34.746 -11.110 259 3HG2 THR 32 2HG2 THR 32 13.702 34.479 -11.138 260 H ARG 33 H ARG 33 13.891 37.662 -7.159 261 HA ARG 33 HA ARG 33 13.406 35.894 -4.986 262 1HB ARG 33 1HB ARG 33 13.759 38.921 -5.025 263 2HB ARG 33 2HB ARG 33 13.871 37.885 -3.583 264 1HG ARG 33 2HG ARG 33 15.686 36.570 -4.822 265 2HG ARG 33 1HG ARG 33 15.681 37.875 -6.033 266 1HD ARG 33 2HD ARG 33 16.139 39.519 -4.197 267 2HD ARG 33 1HD ARG 33 16.238 38.171 -3.052 268 HE ARG 33 HE ARG 33 18.324 37.583 -3.895 269 1HH1 ARG 33 2HH1 ARG 33 17.074 40.439 -5.593 270 2HH1 ARG 33 1HH1 ARG 33 18.235 40.315 -6.907 271 1HH2 ARG 33 2HH2 ARG 33 20.063 37.681 -5.436 272 2HH2 ARG 33 1HH2 ARG 33 20.118 39.001 -6.580 273 H ASN 34 H ASN 34 11.578 38.836 -6.043 274 HA ASN 34 HA ASN 34 9.612 38.503 -3.979 275 1HB ASN 34 2HB ASN 34 8.761 40.481 -4.730 276 2HB ASN 34 1HB ASN 34 10.357 40.588 -5.502 277 1HD2 ASN 34 1HD2 ASN 34 9.154 40.191 -8.824 278 2HD2 ASN 34 2HD2 ASN 34 10.552 40.073 -7.770 279 H ALA 35 H ALA 35 9.827 37.420 -7.393 280 HA ALA 35 HA ALA 35 7.114 36.705 -7.746 281 1HB ALA 35 1HB ALA 35 9.663 35.489 -8.880 282 2HB ALA 35 3HB ALA 35 8.024 35.129 -9.471 283 3HB ALA 35 2HB ALA 35 8.674 36.779 -9.604 284 H VAL 36 H VAL 36 9.885 34.701 -6.558 285 HA VAL 36 HA VAL 36 8.418 32.315 -6.199 286 HB VAL 36 HB VAL 36 10.894 33.457 -4.859 287 1HG1 VAL 36 3HG1 VAL 36 9.579 30.727 -4.529 288 2HG1 VAL 36 2HG1 VAL 36 11.284 31.047 -4.131 289 3HG1 VAL 36 1HG1 VAL 36 9.994 31.892 -3.250 290 1HG2 VAL 36 3HG2 VAL 36 10.960 32.872 -7.300 291 2HG2 VAL 36 2HG2 VAL 36 12.033 31.849 -6.320 292 3HG2 VAL 36 1HG2 VAL 36 10.471 31.214 -6.885 293 H TRP 37 H TRP 37 9.293 34.779 -3.672 294 HA TRP 37 HA TRP 37 7.790 33.554 -1.613 295 1HB TRP 37 2HB TRP 37 8.631 36.430 -2.061 296 2HB TRP 37 1HB TRP 37 7.874 35.856 -0.570 297 HD1 TRP 37 HD1 TRP 37 11.057 36.821 -1.537 298 HE1 TRP 37 HE1 TRP 37 12.992 35.581 -0.377 299 HE3 TRP 37 HE3 TRP 37 8.482 32.746 0.222 300 HZ2 TRP 37 HZ2 TRP 37 13.376 33.145 1.074 301 HZ3 TRP 37 HZ3 TRP 37 9.681 30.990 1.488 302 HH2 TRP 37 HH2 TRP 37 12.114 31.183 1.911 303 H ALA 38 H ALA 38 6.846 36.001 -4.056 304 HA ALA 38 HA ALA 38 4.317 36.643 -2.948 305 1HB ALA 38 3HB ALA 38 5.266 36.595 -5.842 306 2HB ALA 38 2HB ALA 38 3.756 37.348 -5.282 307 3HB ALA 38 1HB ALA 38 5.323 37.977 -4.722 308 H ALA 39 H ALA 39 5.223 34.180 -5.438 309 HA ALA 39 HA ALA 39 2.602 33.171 -5.827 310 1HB ALA 39 2HB ALA 39 4.495 32.721 -7.334 311 2HB ALA 39 1HB ALA 39 5.299 31.771 -6.062 312 3HB ALA 39 3HB ALA 39 3.769 31.199 -6.767 313 H ILE 40 H ILE 40 5.227 32.086 -3.596 314 HA ILE 40 HA ILE 40 3.934 29.818 -2.551 315 HB ILE 40 HB ILE 40 5.946 31.769 -1.366 316 1HG1 ILE 40 2HG1 ILE 40 6.317 28.864 -2.175 317 2HG1 ILE 40 1HG1 ILE 40 6.442 30.177 -3.365 318 1HG2 ILE 40 3HG2 ILE 40 4.844 29.166 -0.208 319 2HG2 ILE 40 1HG2 ILE 40 6.340 29.942 0.354 320 3HG2 ILE 40 2HG2 ILE 40 4.789 30.782 0.537 321 1HD1 ILE 40 2HD1 ILE 40 8.177 31.266 -1.927 322 2HD1 ILE 40 1HD1 ILE 40 8.103 29.873 -0.827 323 3HD1 ILE 40 3HD1 ILE 40 8.669 29.655 -2.496 324 H LYS 41 H LYS 41 3.782 33.244 -1.399 325 HA LYS 41 HA LYS 41 2.078 32.514 0.830 326 1HB LYS 41 2HB LYS 41 3.715 34.403 0.869 327 2HB LYS 41 1HB LYS 41 2.746 35.244 -0.363 328 1HG LYS 41 1HG LYS 41 0.808 35.289 1.161 329 2HG LYS 41 2HG LYS 41 1.727 34.375 2.382 330 1HD LYS 41 2HD LYS 41 3.377 36.213 2.528 331 2HD LYS 41 1HD LYS 41 2.478 37.124 1.288 332 1HE LYS 41 1HE LYS 41 0.480 37.150 2.765 333 2HE LYS 41 2HE LYS 41 1.389 36.260 4.006 334 1HZ LYS 41 3HZ LYS 41 2.916 38.097 4.109 335 2HZ LYS 41 2HZ LYS 41 2.063 38.925 2.963 336 3HZ LYS 41 1HZ LYS 41 1.378 38.602 4.430 337 H GLU 42 H GLU 42 1.645 34.000 -2.395 338 HA GLU 42 HA GLU 42 -1.018 34.804 -2.097 339 1HB GLU 42 2HB GLU 42 0.420 35.454 -3.988 340 2HB GLU 42 1HB GLU 42 0.424 33.775 -4.577 341 1HG GLU 42 1HG GLU 42 -2.033 33.875 -4.878 342 2HG GLU 42 2HG GLU 42 -2.044 35.543 -4.269 343 H LEU 43 H LEU 43 0.331 31.683 -3.262 344 HA LEU 43 HA LEU 43 -2.347 30.523 -3.515 345 1HB LEU 43 2HB LEU 43 0.432 29.298 -3.777 346 2HB LEU 43 1HB LEU 43 -1.094 28.521 -4.250 347 HG LEU 43 HG LEU 43 -0.137 31.181 -5.411 348 1HD1 LEU 43 1HD1 LEU 43 0.148 28.354 -6.515 349 2HD1 LEU 43 3HD1 LEU 43 0.534 29.852 -7.396 350 3HD1 LEU 43 2HD1 LEU 43 1.475 29.398 -5.958 351 1HD2 LEU 43 1HD2 LEU 43 -2.282 29.165 -6.215 352 2HD2 LEU 43 2HD2 LEU 43 -2.544 30.826 -5.631 353 3HD2 LEU 43 3HD2 LEU 43 -1.780 30.550 -7.211 354 H HIS 44 H HIS 44 0.107 30.799 -1.026 355 HA HIS 44 HA HIS 44 0.352 29.823 1.046 356 1HB HIS 44 2HB HIS 44 -2.603 29.172 0.726 357 2HB HIS 44 1HB HIS 44 -1.696 29.198 2.245 358 HD1 HIS 44 HD1 HIS 44 -0.836 31.610 3.090 359 HD2 HIS 44 HD2 HIS 44 -3.606 31.651 -0.049 360 HE1 HIS 44 HE1 HIS 44 -1.788 33.963 2.933 361 H TYR 45 H TYR 45 0.700 28.247 -1.454 362 HA TYR 45 HA TYR 45 0.952 26.110 -2.225 363 1HB TYR 45 2HB TYR 45 2.442 26.180 -0.140 364 2HB TYR 45 1HB TYR 45 1.189 25.185 0.628 365 HD1 TYR 45 HD2 TYR 45 0.656 22.922 -0.279 366 HD2 TYR 45 HD1 TYR 45 3.840 25.312 -1.910 367 HE1 TYR 45 HE2 TYR 45 1.527 20.942 -1.484 368 HE2 TYR 45 HE1 TYR 45 4.729 23.323 -3.095 369 HH TYR 45 HH TYR 45 2.930 20.389 -3.407 370 H SER 46 H SER 46 -1.240 26.050 -3.012 371 HA SER 46 HA SER 46 -3.104 24.418 -1.351 372 1HB SER 46 1HB SER 46 -3.856 26.705 -2.032 373 2HB SER 46 2HB SER 46 -3.701 26.210 -3.735 374 HG SER 46 HG SER 46 -5.364 25.028 -1.754 375 HA PRO 47 HA PRO 47 -1.815 21.428 -4.523 376 1HB PRO 47 1HB PRO 47 -2.973 19.252 -3.118 377 2HB PRO 47 2HB PRO 47 -1.260 19.762 -3.069 378 1HG PRO 47 2HG PRO 47 -3.344 20.067 -1.014 379 2HG PRO 47 1HG PRO 47 -1.579 20.303 -0.874 380 1HD PRO 47 1HD PRO 47 -3.618 22.323 -1.031 381 2HD PRO 47 2HD PRO 47 -1.847 22.558 -0.997 382 H SER 48 H SER 48 -3.154 19.553 -5.619 383 HA SER 48 HA SER 48 -5.417 20.648 -6.859 384 1HB SER 48 2HB SER 48 -4.805 17.689 -6.471 385 2HB SER 48 1HB SER 48 -5.744 18.433 -7.789 386 HG SER 48 HG SER 48 -3.592 18.027 -8.421 387 H ALA 49 H ALA 49 -5.157 18.656 -3.903 388 HA ALA 49 HA ALA 49 -8.041 18.281 -3.680 389 1HB ALA 49 2HB ALA 49 -5.755 17.810 -1.717 390 2HB ALA 49 3HB ALA 49 -7.438 17.267 -1.498 391 3HB ALA 49 1HB ALA 49 -6.454 16.604 -2.824 392 H VAL 50 H VAL 50 -8.120 20.826 -4.038 393 HA VAL 50 HA VAL 50 -7.476 22.589 -1.910 394 HB VAL 50 HB VAL 50 -9.721 22.743 -3.975 395 1HG1 VAL 50 2HG1 VAL 50 -8.394 24.854 -2.213 396 2HG1 VAL 50 1HG1 VAL 50 -9.463 25.223 -3.588 397 3HG1 VAL 50 3HG1 VAL 50 -10.101 24.350 -2.177 398 1HG2 VAL 50 3HG2 VAL 50 -6.832 23.724 -3.991 399 2HG2 VAL 50 1HG2 VAL 50 -7.543 22.489 -5.055 400 3HG2 VAL 50 2HG2 VAL 50 -8.057 24.185 -5.195 401 H ALA 51 H ALA 51 -10.285 20.473 -2.496 402 HA ALA 51 HA ALA 51 -12.013 21.556 -0.514 403 1HB ALA 51 2HB ALA 51 -12.743 20.038 -2.318 404 2HB ALA 51 3HB ALA 51 -11.785 18.717 -1.602 405 3HB ALA 51 1HB ALA 51 -13.180 19.386 -0.719 406 H ARG 52 H ARG 52 -9.169 19.472 -0.285 407 HA ARG 52 HA ARG 52 -8.157 18.416 1.478 408 1HB ARG 52 1HB ARG 52 -9.572 20.670 2.968 409 2HB ARG 52 2HB ARG 52 -8.361 19.598 3.705 410 1HG ARG 52 1HG ARG 52 -6.646 20.340 2.175 411 2HG ARG 52 2HG ARG 52 -7.829 21.221 1.182 412 1HD ARG 52 2HD ARG 52 -6.561 22.758 2.670 413 2HD ARG 52 1HD ARG 52 -8.297 22.758 3.034 414 HE ARG 52 HE ARG 52 -7.867 21.833 5.119 415 1HH1 ARG 52 2HH1 ARG 52 -4.984 21.556 3.072 416 2HH1 ARG 52 1HH1 ARG 52 -3.928 21.106 4.391 417 1HH2 ARG 52 1HH2 ARG 52 -6.469 21.221 6.846 418 2HH2 ARG 52 2HH2 ARG 52 -4.780 20.891 6.537 419 H SER 53 H SER 53 -10.202 16.932 0.642 420 HA SER 53 HA SER 53 -11.216 15.740 3.143 421 1HB SER 53 1HB SER 53 -13.058 16.513 0.837 422 2HB SER 53 2HB SER 53 -13.524 15.652 2.324 423 HG SER 53 HG SER 53 -12.342 17.731 3.223 424 H LEU 54 H LEU 54 -9.146 14.980 1.277 425 HA LEU 54 HA LEU 54 -10.348 12.465 0.206 426 1HB LEU 54 2HB LEU 54 -8.247 14.278 -1.060 427 2HB LEU 54 1HB LEU 54 -8.574 12.614 -1.595 428 HG LEU 54 HG LEU 54 -11.127 13.701 -1.518 429 1HD1 LEU 54 2HD1 LEU 54 -10.155 15.967 -1.100 430 2HD1 LEU 54 1HD1 LEU 54 -9.221 15.825 -2.605 431 3HD1 LEU 54 3HD1 LEU 54 -10.999 15.875 -2.662 432 1HD2 LEU 54 1HD2 LEU 54 -9.145 13.657 -3.839 433 2HD2 LEU 54 3HD2 LEU 54 -10.172 12.301 -3.310 434 3HD2 LEU 54 2HD2 LEU 54 -10.914 13.766 -3.996 435 H LYS 55 H LYS 55 -9.198 10.608 0.640 436 HA LYS 55 HA LYS 55 -7.162 10.815 2.727 437 1HB LYS 55 1HB LYS 55 -8.431 8.448 1.280 438 2HB LYS 55 2HB LYS 55 -7.283 8.311 2.634 439 1HG LYS 55 2HG LYS 55 -8.830 9.645 4.063 440 2HG LYS 55 1HG LYS 55 -9.988 9.724 2.714 441 1HD LYS 55 1HD LYS 55 -10.202 7.276 2.707 442 2HD LYS 55 2HD LYS 55 -8.956 7.140 3.970 443 1HE LYS 55 1HE LYS 55 -11.147 6.946 5.014 444 2HE LYS 55 2HE LYS 55 -10.416 8.490 5.500 445 1HZ LYS 55 2HZ LYS 55 -12.393 8.150 3.351 446 2HZ LYS 55 1HZ LYS 55 -12.719 8.708 4.868 447 3HZ LYS 55 3HZ LYS 55 -11.747 9.580 3.860 448 H VAL 56 H VAL 56 -4.988 10.446 2.514 449 HA VAL 56 HA VAL 56 -3.944 9.567 -0.125 450 HB VAL 56 HB VAL 56 -3.005 12.022 1.433 451 1HG1 VAL 56 2HG1 VAL 56 -2.032 10.741 -1.160 452 2HG1 VAL 56 1HG1 VAL 56 -1.499 12.326 -0.550 453 3HG1 VAL 56 3HG1 VAL 56 -1.130 10.851 0.371 454 1HG2 VAL 56 1HG2 VAL 56 -4.454 11.713 -1.235 455 2HG2 VAL 56 3HG2 VAL 56 -5.068 12.518 0.231 456 3HG2 VAL 56 2HG2 VAL 56 -3.710 13.226 -0.669 No H/Q in entry = 456 Start of MODEL 20 Raw file had 466 H/Q atoms Start of MODEL 20 1 1H MET 1 3H MET 1 -0.778 16.988 -4.829 2 2H MET 1 1H MET 1 -0.344 17.765 -3.441 3 3H MET 1 2H MET 1 -1.812 17.020 -3.544 4 HA MET 1 HA MET 1 -2.548 18.528 -5.217 5 1HB MET 1 2HB MET 1 -2.949 19.058 -2.824 6 2HB MET 1 1HB MET 1 -1.411 19.947 -2.768 7 1HG MET 1 1HG MET 1 -2.250 21.433 -4.597 8 2HG MET 1 2HG MET 1 -3.800 20.579 -4.554 9 1HE MET 1 1HE MET 1 -5.536 20.712 -2.709 10 2HE MET 1 3HE MET 1 -4.390 20.134 -1.477 11 3HE MET 1 2HE MET 1 -5.355 21.595 -1.175 12 H ALA 2 H ALA 2 0.384 20.022 -3.719 13 HA ALA 2 HA ALA 2 1.695 20.334 -6.281 14 1HB ALA 2 1HB ALA 2 0.305 22.697 -4.960 15 2HB ALA 2 2HB ALA 2 1.662 22.897 -6.095 16 3HB ALA 2 3HB ALA 2 0.153 22.131 -6.640 17 H THR 3 H THR 3 1.820 22.710 -3.668 18 HA THR 3 HA THR 3 3.256 23.056 -1.914 19 HB THR 3 HB THR 3 4.670 20.422 -2.472 20 HG1 THR 3 HG1 THR 3 3.047 19.432 -1.249 21 1HG2 THR 3 2HG2 THR 3 4.151 22.195 -0.072 22 2HG2 THR 3 1HG2 THR 3 4.551 20.478 0.135 23 3HG2 THR 3 3HG2 THR 3 5.698 21.562 -0.677 24 H ILE 4 H ILE 4 5.896 23.120 -1.631 25 HA ILE 4 HA ILE 4 6.945 24.862 -3.468 26 HB ILE 4 HB ILE 4 8.068 22.954 -1.479 27 1HG1 ILE 4 2HG1 ILE 4 8.785 25.826 -2.237 28 2HG1 ILE 4 1HG1 ILE 4 7.483 25.385 -1.109 29 1HG2 ILE 4 2HG2 ILE 4 9.811 24.094 -3.716 30 2HG2 ILE 4 1HG2 ILE 4 10.425 23.374 -2.211 31 3HG2 ILE 4 3HG2 ILE 4 9.531 22.370 -3.367 32 1HD1 ILE 4 2HD1 ILE 4 9.323 24.039 0.158 33 2HD1 ILE 4 1HD1 ILE 4 10.475 25.012 -0.786 34 3HD1 ILE 4 3HD1 ILE 4 9.326 25.812 0.309 35 H LYS 5 H LYS 5 6.822 21.315 -3.725 36 HA LYS 5 HA LYS 5 8.496 20.789 -5.843 37 1HB LYS 5 1HB LYS 5 5.758 19.717 -5.107 38 2HB LYS 5 2HB LYS 5 6.695 19.039 -6.449 39 1HG LYS 5 2HG LYS 5 7.945 19.376 -3.702 40 2HG LYS 5 1HG LYS 5 6.925 17.965 -4.072 41 1HD LYS 5 1HD LYS 5 8.384 17.461 -6.049 42 2HD LYS 5 2HD LYS 5 9.431 18.827 -5.594 43 1HE LYS 5 2HE LYS 5 10.447 16.834 -4.703 44 2HE LYS 5 1HE LYS 5 9.747 17.722 -3.332 45 1HZ LYS 5 3HZ LYS 5 8.477 15.457 -4.713 46 2HZ LYS 5 1HZ LYS 5 9.262 15.373 -3.266 47 3HZ LYS 5 2HZ LYS 5 7.875 16.257 -3.403 48 H ASP 6 H ASP 6 4.946 21.590 -6.247 49 HA ASP 6 HA ASP 6 5.526 22.084 -9.113 50 1HB ASP 6 1HB ASP 6 3.009 21.769 -7.484 51 2HB ASP 6 2HB ASP 6 2.973 22.353 -9.159 52 H VAL 7 H VAL 7 4.626 23.887 -6.186 53 HA VAL 7 HA VAL 7 3.806 26.296 -7.421 54 HB VAL 7 HB VAL 7 5.213 25.738 -4.773 55 1HG1 VAL 7 1HG1 VAL 7 3.953 28.297 -5.853 56 2HG1 VAL 7 2HG1 VAL 7 4.329 28.021 -4.135 57 3HG1 VAL 7 3HG1 VAL 7 5.642 28.066 -5.335 58 1HG2 VAL 7 3HG2 VAL 7 2.934 24.756 -5.099 59 2HG2 VAL 7 1HG2 VAL 7 2.950 26.022 -3.850 60 3HG2 VAL 7 2HG2 VAL 7 2.312 26.380 -5.472 61 H ALA 8 H ALA 8 7.075 25.074 -6.530 62 HA ALA 8 HA ALA 8 8.498 27.432 -7.264 63 1HB ALA 8 1HB ALA 8 9.429 25.606 -5.875 64 2HB ALA 8 2HB ALA 8 9.418 24.532 -7.296 65 3HB ALA 8 3HB ALA 8 10.459 25.975 -7.275 66 H LYS 9 H LYS 9 7.583 24.475 -9.118 67 HA LYS 9 HA LYS 9 9.014 25.156 -11.488 68 1HB LYS 9 1HB LYS 9 6.488 23.513 -10.978 69 2HB LYS 9 2HB LYS 9 7.229 23.660 -12.587 70 1HG LYS 9 2HG LYS 9 9.188 22.515 -11.932 71 2HG LYS 9 1HG LYS 9 8.886 22.795 -10.204 72 1HD LYS 9 2HD LYS 9 8.455 20.419 -10.983 73 2HD LYS 9 1HD LYS 9 7.091 21.196 -10.163 74 1HE LYS 9 2HE LYS 9 6.147 21.795 -12.431 75 2HE LYS 9 1HE LYS 9 7.449 20.832 -13.164 76 1HZ LYS 9 3HZ LYS 9 6.615 18.948 -11.913 77 2HZ LYS 9 1HZ LYS 9 5.383 19.864 -11.299 78 3HZ LYS 9 2HZ LYS 9 5.463 19.558 -12.922 79 H ARG 10 H ARG 10 5.625 25.813 -10.466 80 HA ARG 10 HA ARG 10 4.760 27.139 -12.789 81 1HB ARG 10 1HB ARG 10 3.670 26.501 -10.349 82 2HB ARG 10 2HB ARG 10 3.842 28.261 -10.182 83 1HG ARG 10 2HG ARG 10 2.438 26.809 -12.476 84 2HG ARG 10 1HG ARG 10 1.634 27.651 -11.131 85 1HD ARG 10 2HD ARG 10 2.924 29.748 -11.859 86 2HD ARG 10 1HD ARG 10 3.344 28.854 -13.337 87 HE ARG 10 HE ARG 10 0.516 28.734 -12.893 88 1HH1 ARG 10 1HH2 ARG 10 3.102 30.948 -13.871 89 2HH1 ARG 10 2HH2 ARG 10 2.067 31.929 -14.882 90 1HH2 ARG 10 1HH1 ARG 10 -0.848 30.032 -14.236 91 2HH2 ARG 10 2HH1 ARG 10 -0.188 31.408 -15.087 92 H ALA 11 H ALA 11 6.612 28.336 -9.959 93 HA ALA 11 HA ALA 11 6.574 31.093 -10.785 94 1HB ALA 11 2HB ALA 11 6.953 30.370 -8.451 95 2HB ALA 11 3HB ALA 11 8.482 29.600 -8.938 96 3HB ALA 11 1HB ALA 11 8.302 31.366 -9.053 97 H ASN 12 H ASN 12 9.191 28.562 -10.899 98 HA ASN 12 HA ASN 12 10.129 29.451 -13.474 99 1HB ASN 12 1HB ASN 12 10.889 31.362 -12.109 100 2HB ASN 12 2HB ASN 12 11.702 30.243 -10.999 101 1HD2 ASN 12 1HD2 ASN 12 14.671 30.288 -12.853 102 2HD2 ASN 12 2HD2 ASN 12 13.861 30.196 -11.299 103 H VAL 13 H VAL 13 11.029 27.699 -14.366 104 HA VAL 13 HA VAL 13 12.000 25.657 -14.642 105 HB VAL 13 HB VAL 13 13.837 26.724 -12.451 106 1HG1 VAL 13 1HG1 VAL 13 14.187 24.552 -14.570 107 2HG1 VAL 13 2HG1 VAL 13 15.521 25.246 -13.617 108 3HG1 VAL 13 3HG1 VAL 13 14.231 24.334 -12.806 109 1HG2 VAL 13 1HG2 VAL 13 13.929 26.935 -15.494 110 2HG2 VAL 13 3HG2 VAL 13 13.593 28.267 -14.366 111 3HG2 VAL 13 2HG2 VAL 13 15.195 27.502 -14.381 112 H SER 14 H SER 14 12.941 25.572 -11.195 113 HA SER 14 HA SER 14 10.777 23.754 -10.471 114 1HB SER 14 1HB SER 14 13.612 22.782 -10.993 115 2HB SER 14 2HB SER 14 12.498 21.907 -9.920 116 HG SER 14 HG SER 14 11.732 22.658 -12.530 117 H THR 15 H THR 15 11.853 22.568 -8.242 118 HA THR 15 HA THR 15 11.723 24.500 -6.250 119 HB THR 15 HB THR 15 12.712 22.779 -4.777 120 HG1 THR 15 HG1 THR 15 13.491 20.886 -5.734 121 1HG2 THR 15 3HG2 THR 15 10.325 22.636 -5.657 122 2HG2 THR 15 2HG2 THR 15 10.917 21.476 -6.869 123 3HG2 THR 15 1HG2 THR 15 11.031 21.088 -5.137 124 H THR 16 H THR 16 14.492 23.616 -8.248 125 HA THR 16 HA THR 16 16.645 24.459 -6.709 126 HB THR 16 HB THR 16 17.625 25.129 -8.983 127 HG1 THR 16 HG1 THR 16 16.299 24.561 -10.754 128 1HG2 THR 16 2HG2 THR 16 17.824 22.847 -8.023 129 2HG2 THR 16 3HG2 THR 16 16.258 22.408 -8.747 130 3HG2 THR 16 1HG2 THR 16 17.645 22.794 -9.792 131 H THR 17 H THR 17 14.377 26.469 -8.676 132 HA THR 17 HA THR 17 15.752 28.921 -8.332 133 HB THR 17 HB THR 17 13.751 28.244 -9.892 134 HG1 THR 17 HG1 THR 17 13.955 30.769 -8.608 135 1HG2 THR 17 3HG2 THR 17 12.195 27.770 -7.944 136 2HG2 THR 17 2HG2 THR 17 12.214 29.510 -7.580 137 3HG2 THR 17 1HG2 THR 17 11.556 28.930 -9.123 138 H VAL 18 H VAL 18 13.359 27.251 -6.243 139 HA VAL 18 HA VAL 18 13.007 29.471 -4.448 140 HB VAL 18 HB VAL 18 12.536 26.473 -4.162 141 1HG1 VAL 18 1HG1 VAL 18 11.938 28.779 -2.267 142 2HG1 VAL 18 2HG1 VAL 18 11.126 27.199 -2.170 143 3HG1 VAL 18 3HG1 VAL 18 12.884 27.309 -1.927 144 1HG2 VAL 18 2HG2 VAL 18 10.678 28.859 -4.554 145 2HG2 VAL 18 3HG2 VAL 18 11.099 27.655 -5.791 146 3HG2 VAL 18 1HG2 VAL 18 10.162 27.169 -4.360 147 H SER 19 H SER 19 15.108 26.546 -4.450 148 HA SER 19 HA SER 19 16.356 26.982 -1.956 149 1HB SER 19 1HB SER 19 17.583 25.816 -4.493 150 2HB SER 19 2HB SER 19 18.120 25.526 -2.821 151 HG SER 19 HG SER 19 16.743 23.867 -3.629 152 H HIS 20 H HIS 20 17.218 28.182 -5.246 153 HA HIS 20 HA HIS 20 19.623 29.498 -4.565 154 1HB HIS 20 1HB HIS 20 17.519 30.282 -6.622 155 2HB HIS 20 2HB HIS 20 19.195 30.848 -6.590 156 HD1 HIS 20 HD1 HIS 20 18.379 29.476 -9.135 157 HD2 HIS 20 HD2 HIS 20 19.799 27.347 -5.829 158 HE1 HIS 20 HE1 HIS 20 19.256 27.243 -9.979 159 H VAL 21 H VAL 21 16.239 30.681 -4.562 160 HA VAL 21 HA VAL 21 16.877 33.370 -3.835 161 HB VAL 21 HB VAL 21 14.369 31.661 -3.713 162 1HG1 VAL 21 2HG1 VAL 21 14.777 34.543 -2.816 163 2HG1 VAL 21 3HG1 VAL 21 13.188 33.888 -3.282 164 3HG1 VAL 21 1HG1 VAL 21 14.058 33.200 -1.894 165 1HG2 VAL 21 1HG2 VAL 21 15.270 32.440 -5.920 166 2HG2 VAL 21 3HG2 VAL 21 13.678 33.135 -5.541 167 3HG2 VAL 21 2HG2 VAL 21 15.147 34.118 -5.344 168 H ILE 22 H ILE 22 15.710 30.582 -1.822 169 HA ILE 22 HA ILE 22 15.657 32.016 0.619 170 HB ILE 22 HB ILE 22 16.049 29.054 0.022 171 1HG1 ILE 22 2HG1 ILE 22 13.621 30.622 1.018 172 2HG1 ILE 22 1HG1 ILE 22 13.891 30.195 -0.682 173 1HG2 ILE 22 1HG2 ILE 22 15.465 30.482 2.661 174 2HG2 ILE 22 3HG2 ILE 22 15.400 28.722 2.418 175 3HG2 ILE 22 2HG2 ILE 22 16.946 29.579 2.265 176 1HD1 ILE 22 1HD1 ILE 22 14.073 27.758 0.090 177 2HD1 ILE 22 2HD1 ILE 22 13.454 28.312 1.664 178 3HD1 ILE 22 3HD1 ILE 22 12.459 28.496 0.204 179 H ASN 23 H ASN 23 18.255 29.843 -0.690 180 HA ASN 23 HA ASN 23 20.053 30.463 1.481 181 1HB ASN 23 1HB ASN 23 20.453 29.189 -1.253 182 2HB ASN 23 2HB ASN 23 21.746 29.363 -0.048 183 1HD2 ASN 23 1HD2 ASN 23 18.794 26.525 0.427 184 2HD2 ASN 23 2HD2 ASN 23 18.696 27.742 -0.830 185 H LYS 24 H LYS 24 19.158 32.110 -1.452 186 HA LYS 24 HA LYS 24 19.873 34.047 -2.411 187 1HB LYS 24 1HB LYS 24 19.757 34.672 0.120 188 2HB LYS 24 2HB LYS 24 21.535 34.625 0.059 189 1HG LYS 24 2HG LYS 24 21.495 36.262 -1.825 190 2HG LYS 24 1HG LYS 24 19.718 36.318 -1.720 191 1HD LYS 24 1HD LYS 24 19.870 37.136 0.607 192 2HD LYS 24 2HD LYS 24 21.646 37.048 0.531 193 1HE LYS 24 1HE LYS 24 21.643 38.686 -1.335 194 2HE LYS 24 2HE LYS 24 19.871 38.781 -1.246 195 1HZ LYS 24 1HZ LYS 24 21.733 39.511 0.907 196 2HZ LYS 24 2HZ LYS 24 20.916 40.566 -0.062 197 3HZ LYS 24 3HZ LYS 24 20.088 39.600 0.987 198 H THR 25 H THR 25 21.221 31.775 -3.201 199 HA THR 25 HA THR 25 24.110 32.454 -3.203 200 HB THR 25 HB THR 25 24.213 30.195 -4.426 201 HG1 THR 25 HG1 THR 25 22.312 28.921 -4.044 202 1HG2 THR 25 1HG2 THR 25 23.067 30.362 -1.605 203 2HG2 THR 25 2HG2 THR 25 23.856 28.927 -2.298 204 3HG2 THR 25 3HG2 THR 25 24.786 30.425 -2.054 205 H ARG 26 H ARG 26 22.096 30.984 -5.775 206 HA ARG 26 HA ARG 26 23.398 32.655 -7.781 207 1HB ARG 26 1HB ARG 26 22.847 30.293 -8.229 208 2HB ARG 26 2HB ARG 26 21.120 30.636 -7.980 209 1HG ARG 26 1HG ARG 26 21.088 32.149 -9.892 210 2HG ARG 26 2HG ARG 26 22.853 32.015 -10.081 211 1HD ARG 26 1HD ARG 26 22.648 29.630 -10.607 212 2HD ARG 26 2HD ARG 26 20.893 29.692 -10.317 213 HE ARG 26 HE ARG 26 21.493 31.642 -12.271 214 1HH1 ARG 26 1HH2 ARG 26 21.628 28.124 -11.876 215 2HH1 ARG 26 2HH2 ARG 26 21.370 27.787 -13.572 216 1HH2 ARG 26 1HH1 ARG 26 21.143 31.191 -14.507 217 2HH2 ARG 26 2HH1 ARG 26 21.089 29.537 -15.072 218 H PHE 27 H PHE 27 22.826 34.786 -7.621 219 HA PHE 27 HA PHE 27 20.259 35.738 -6.867 220 1HB PHE 27 1HB PHE 27 22.316 37.082 -6.776 221 2HB PHE 27 2HB PHE 27 22.451 37.024 -8.542 222 HD1 PHE 27 HD2 PHE 27 20.288 38.247 -5.739 223 HD2 PHE 27 HD1 PHE 27 21.312 38.603 -9.910 224 HE1 PHE 27 HE2 PHE 27 18.887 40.292 -5.910 225 HE2 PHE 27 HE1 PHE 27 19.911 40.645 -10.076 226 HZ PHE 27 HZ PHE 27 18.699 41.492 -8.079 227 H VAL 28 H VAL 28 18.495 36.440 -8.054 228 HA VAL 28 HA VAL 28 18.491 35.858 -10.978 229 HB VAL 28 HB VAL 28 16.052 35.131 -10.591 230 1HG1 VAL 28 1HG1 VAL 28 17.885 33.553 -11.145 231 2HG1 VAL 28 2HG1 VAL 28 18.291 33.416 -9.418 232 3HG1 VAL 28 3HG1 VAL 28 16.724 32.821 -10.011 233 1HG2 VAL 28 1HG2 VAL 28 15.939 36.022 -8.236 234 2HG2 VAL 28 3HG2 VAL 28 15.471 34.312 -8.364 235 3HG2 VAL 28 2HG2 VAL 28 17.075 34.748 -7.735 236 H ALA 29 H ALA 29 16.467 36.916 -11.991 237 HA ALA 29 HA ALA 29 16.602 39.712 -11.521 238 1HB ALA 29 2HB ALA 29 15.961 38.691 -13.679 239 2HB ALA 29 1HB ALA 29 14.470 38.057 -12.940 240 3HB ALA 29 3HB ALA 29 14.705 39.814 -13.105 241 H GLU 30 H GLU 30 14.867 41.149 -10.840 242 HA GLU 30 HA GLU 30 13.875 40.717 -8.285 243 1HB GLU 30 1HB GLU 30 12.962 42.459 -10.600 244 2HB GLU 30 2HB GLU 30 12.117 42.496 -9.038 245 1HG GLU 30 2HG GLU 30 15.127 42.874 -9.294 246 2HG GLU 30 1HG GLU 30 13.977 44.227 -9.353 247 H GLU 31 H GLU 31 12.272 40.097 -11.426 248 HA GLU 31 HA GLU 31 9.724 39.434 -10.527 249 1HB GLU 31 2HB GLU 31 11.349 38.301 -12.844 250 2HB GLU 31 1HB GLU 31 9.595 38.083 -12.638 251 1HG GLU 31 2HG GLU 31 9.279 40.538 -12.668 252 2HG GLU 31 1HG GLU 31 11.030 40.768 -12.866 253 H THR 32 H THR 32 12.503 37.135 -11.055 254 HA THR 32 HA THR 32 11.051 34.838 -10.262 255 HB THR 32 HB THR 32 14.032 35.302 -9.941 256 HG1 THR 32 HG1 THR 32 12.519 34.642 -12.251 257 1HG2 THR 32 2HG2 THR 32 12.336 32.853 -10.595 258 2HG2 THR 32 3HG2 THR 32 14.114 32.885 -10.552 259 3HG2 THR 32 1HG2 THR 32 13.184 33.163 -9.062 260 H ARG 33 H ARG 33 13.326 36.918 -8.366 261 HA ARG 33 HA ARG 33 13.155 35.451 -5.960 262 1HB ARG 33 1HB ARG 33 14.788 37.312 -6.628 263 2HB ARG 33 2HB ARG 33 13.514 38.459 -6.159 264 1HG ARG 33 1HG ARG 33 13.437 37.132 -3.913 265 2HG ARG 33 2HG ARG 33 14.995 36.447 -4.426 266 1HD ARG 33 1HD ARG 33 15.441 38.395 -3.052 267 2HD ARG 33 2HD ARG 33 15.847 38.792 -4.734 268 HE ARG 33 HE ARG 33 13.246 39.570 -3.456 269 1HH1 ARG 33 2HH1 ARG 33 16.298 40.625 -4.885 270 2HH1 ARG 33 1HH1 ARG 33 15.611 42.039 -5.657 271 1HH2 ARG 33 1HH2 ARG 33 12.352 41.476 -4.415 272 2HH2 ARG 33 2HH2 ARG 33 13.393 42.574 -5.306 273 H ASN 34 H ASN 34 11.307 38.393 -6.971 274 HA ASN 34 HA ASN 34 9.743 38.526 -4.594 275 1HB ASN 34 1HB ASN 34 9.266 39.571 -7.414 276 2HB ASN 34 2HB ASN 34 8.253 39.986 -6.014 277 1HD2 ASN 34 1HD2 ASN 34 11.285 42.381 -6.688 278 2HD2 ASN 34 2HD2 ASN 34 10.194 41.584 -7.807 279 H ALA 35 H ALA 35 9.193 36.887 -7.750 280 HA ALA 35 HA ALA 35 6.498 36.126 -7.260 281 1HB ALA 35 1HB ALA 35 8.679 34.784 -8.913 282 2HB ALA 35 3HB ALA 35 6.946 34.381 -8.988 283 3HB ALA 35 2HB ALA 35 7.504 35.997 -9.481 284 H VAL 36 H VAL 36 9.603 34.387 -6.612 285 HA VAL 36 HA VAL 36 8.494 32.012 -5.597 286 HB VAL 36 HB VAL 36 11.068 33.526 -5.079 287 1HG1 VAL 36 3HG1 VAL 36 10.101 30.957 -3.760 288 2HG1 VAL 36 2HG1 VAL 36 11.820 31.398 -3.881 289 3HG1 VAL 36 1HG1 VAL 36 10.702 32.430 -2.965 290 1HG2 VAL 36 2HG2 VAL 36 10.671 32.312 -7.240 291 2HG2 VAL 36 3HG2 VAL 36 12.024 31.634 -6.306 292 3HG2 VAL 36 1HG2 VAL 36 10.450 30.808 -6.318 293 H TRP 37 H TRP 37 9.439 35.002 -3.779 294 HA TRP 37 HA TRP 37 8.493 34.043 -1.270 295 1HB TRP 37 1HB TRP 37 8.877 36.848 -2.363 296 2HB TRP 37 2HB TRP 37 8.484 36.493 -0.674 297 HD1 TRP 37 HD1 TRP 37 11.304 37.475 -2.496 298 HE1 TRP 37 HE1 TRP 37 13.554 36.668 -1.535 299 HE3 TRP 37 HE3 TRP 37 9.588 33.755 0.591 300 HZ2 TRP 37 HZ2 TRP 37 14.473 34.683 0.305 301 HZ3 TRP 37 HZ3 TRP 37 11.195 32.426 1.927 302 HH2 TRP 37 HH2 TRP 37 13.630 32.882 1.784 303 H ALA 38 H ALA 38 6.893 35.811 -3.940 304 HA ALA 38 HA ALA 38 4.382 35.977 -2.400 305 1HB ALA 38 3HB ALA 38 5.168 37.859 -3.841 306 2HB ALA 38 2HB ALA 38 5.027 36.801 -5.265 307 3HB ALA 38 1HB ALA 38 3.574 37.241 -4.335 308 H ALA 39 H ALA 39 5.585 33.333 -3.181 309 HA ALA 39 HA ALA 39 3.156 32.265 -4.537 310 1HB ALA 39 2HB ALA 39 6.045 31.408 -4.983 311 2HB ALA 39 1HB ALA 39 4.615 30.558 -5.608 312 3HB ALA 39 3HB ALA 39 4.982 32.203 -6.168 313 H ILE 40 H ILE 40 6.042 31.606 -2.488 314 HA ILE 40 HA ILE 40 5.203 29.154 -1.389 315 HB ILE 40 HB ILE 40 6.871 31.438 -0.248 316 1HG1 ILE 40 1HG1 ILE 40 7.798 28.696 -1.178 317 2HG1 ILE 40 2HG1 ILE 40 7.570 30.023 -2.336 318 1HG2 ILE 40 1HG2 ILE 40 6.381 28.623 0.831 319 2HG2 ILE 40 3HG2 ILE 40 7.697 29.686 1.381 320 3HG2 ILE 40 2HG2 ILE 40 6.007 30.160 1.645 321 1HD1 ILE 40 1HD1 ILE 40 9.105 31.447 -0.968 322 2HD1 ILE 40 3HD1 ILE 40 9.392 30.060 0.109 323 3HD1 ILE 40 2HD1 ILE 40 9.903 29.984 -1.591 324 H LYS 41 H LYS 41 4.541 32.535 -0.283 325 HA LYS 41 HA LYS 41 2.555 31.420 1.652 326 1HB LYS 41 1HB LYS 41 2.772 33.679 2.738 327 2HB LYS 41 2HB LYS 41 4.273 32.725 2.737 328 1HG LYS 41 2HG LYS 41 5.285 34.062 1.099 329 2HG LYS 41 1HG LYS 41 3.733 34.637 0.457 330 1HD LYS 41 2HD LYS 41 4.830 36.446 1.688 331 2HD LYS 41 1HD LYS 41 3.359 35.935 2.546 332 1HE LYS 41 2HE LYS 41 5.227 36.250 4.128 333 2HE LYS 41 1HE LYS 41 4.732 34.546 4.079 334 1HZ LYS 41 3HZ LYS 41 6.999 35.681 2.593 335 2HZ LYS 41 2HZ LYS 41 7.120 34.853 4.015 336 3HZ LYS 41 1HZ LYS 41 6.570 34.091 2.662 337 H GLU 42 H GLU 42 2.040 31.694 -1.243 338 HA GLU 42 HA GLU 42 -0.311 33.497 -1.018 339 1HB GLU 42 1HB GLU 42 1.927 34.314 -2.368 340 2HB GLU 42 2HB GLU 42 1.054 33.471 -3.666 341 1HG GLU 42 2HG GLU 42 -0.125 35.632 -1.864 342 2HG GLU 42 1HG GLU 42 0.463 35.892 -3.519 343 H LEU 43 H LEU 43 1.380 31.150 -3.205 344 HA LEU 43 HA LEU 43 -1.209 30.075 -4.086 345 1HB LEU 43 1HB LEU 43 1.685 29.790 -4.863 346 2HB LEU 43 2HB LEU 43 0.606 28.437 -5.237 347 HG LEU 43 HG LEU 43 0.849 30.136 -7.095 348 1HD1 LEU 43 1HD1 LEU 43 -1.139 28.592 -6.812 349 2HD1 LEU 43 3HD1 LEU 43 -1.994 29.934 -6.018 350 3HD1 LEU 43 2HD1 LEU 43 -1.482 30.088 -7.711 351 1HD2 LEU 43 1HD2 LEU 43 0.902 32.141 -5.575 352 2HD2 LEU 43 3HD2 LEU 43 -0.256 32.284 -6.916 353 3HD2 LEU 43 2HD2 LEU 43 -0.838 31.908 -5.281 354 H HIS 44 H HIS 44 0.148 29.805 -1.229 355 HA HIS 44 HA HIS 44 -0.224 28.344 0.452 356 1HB HIS 44 1HB HIS 44 -2.090 27.508 -1.286 357 2HB HIS 44 2HB HIS 44 -1.057 26.071 -1.297 358 HD1 HIS 44 HD1 HIS 44 -0.775 24.785 1.031 359 HD2 HIS 44 HD2 HIS 44 -3.559 27.911 1.028 360 HE1 HIS 44 HE1 HIS 44 -2.195 24.554 3.132 361 H TYR 45 H TYR 45 0.857 26.747 1.474 362 HA TYR 45 HA TYR 45 2.759 25.023 0.084 363 1HB TYR 45 1HB TYR 45 4.082 27.040 0.120 364 2HB TYR 45 2HB TYR 45 3.646 27.367 1.806 365 HD1 TYR 45 HD2 TYR 45 5.031 24.388 -0.062 366 HD2 TYR 45 HD1 TYR 45 5.436 27.104 3.258 367 HE1 TYR 45 HE2 TYR 45 7.036 23.146 0.713 368 HE2 TYR 45 HE1 TYR 45 7.446 25.865 4.024 369 HH TYR 45 HH TYR 45 8.711 23.014 2.269 370 H SER 46 H SER 46 3.482 23.331 1.436 371 HA SER 46 HA SER 46 2.330 23.268 4.186 372 1HB SER 46 2HB SER 46 2.283 21.063 2.085 373 2HB SER 46 1HB SER 46 1.758 20.889 3.778 374 HG SER 46 HG SER 46 -0.002 21.356 2.427 375 HA PRO 47 HA PRO 47 6.816 22.379 4.381 376 1HB PRO 47 2HB PRO 47 6.816 23.119 7.159 377 2HB PRO 47 1HB PRO 47 7.467 24.050 5.781 378 1HG PRO 47 1HG PRO 47 5.077 24.582 7.343 379 2HG PRO 47 2HG PRO 47 5.758 25.542 5.999 380 1HD PRO 47 2HD PRO 47 3.427 23.811 5.985 381 2HD PRO 47 1HD PRO 47 4.068 24.822 4.655 382 H SER 48 H SER 48 8.055 20.960 6.019 383 HA SER 48 HA SER 48 6.508 18.551 6.466 384 1HB SER 48 1HB SER 48 8.741 17.784 7.456 385 2HB SER 48 2HB SER 48 8.777 18.297 5.752 386 HG SER 48 HG SER 48 10.471 19.216 7.037 387 H ALA 49 H ALA 49 6.123 17.517 8.486 388 HA ALA 49 HA ALA 49 5.314 17.484 10.627 389 1HB ALA 49 2HB ALA 49 7.744 17.477 11.075 390 2HB ALA 49 1HB ALA 49 7.747 19.256 11.114 391 3HB ALA 49 3HB ALA 49 6.855 18.340 12.352 392 H VAL 50 H VAL 50 3.502 18.837 9.614 393 HA VAL 50 HA VAL 50 3.387 21.659 10.204 394 HB VAL 50 HB VAL 50 0.866 21.240 9.748 395 1HG1 VAL 50 2HG1 VAL 50 2.471 22.125 8.084 396 2HG1 VAL 50 1HG1 VAL 50 2.944 20.463 7.658 397 3HG1 VAL 50 3HG1 VAL 50 1.292 21.031 7.324 398 1HG2 VAL 50 3HG2 VAL 50 1.158 18.704 10.280 399 2HG2 VAL 50 2HG2 VAL 50 0.196 19.145 8.854 400 3HG2 VAL 50 1HG2 VAL 50 1.871 18.584 8.658 401 H ALA 51 H ALA 51 4.091 21.615 12.450 402 HA ALA 51 HA ALA 51 3.738 21.720 14.706 403 1HB ALA 51 3HB ALA 51 1.850 23.180 13.898 404 2HB ALA 51 2HB ALA 51 0.776 21.764 13.995 405 3HB ALA 51 1HB ALA 51 1.544 22.399 15.468 406 H ARG 52 H ARG 52 3.885 19.088 13.358 407 HA ARG 52 HA ARG 52 2.831 17.458 15.582 408 1HB ARG 52 1HB ARG 52 2.159 17.051 12.637 409 2HB ARG 52 2HB ARG 52 2.020 15.762 13.855 410 1HG ARG 52 1HG ARG 52 0.501 17.276 15.191 411 2HG ARG 52 2HG ARG 52 0.537 18.427 13.835 412 1HD ARG 52 1HD ARG 52 -0.382 15.526 13.640 413 2HD ARG 52 2HD ARG 52 -1.459 16.927 13.784 414 HE ARG 52 HE ARG 52 -0.849 17.643 11.592 415 1HH1 ARG 52 2HH1 ARG 52 0.832 14.647 12.507 416 2HH1 ARG 52 1HH1 ARG 52 1.097 14.142 10.856 417 1HH2 ARG 52 1HH2 ARG 52 -0.512 16.940 9.424 418 2HH2 ARG 52 2HH2 ARG 52 0.364 15.463 9.104 419 H SER 53 H SER 53 4.638 16.476 16.314 420 HA SER 53 HA SER 53 7.045 16.232 14.831 421 1HB SER 53 1HB SER 53 7.635 14.592 16.691 422 2HB SER 53 2HB SER 53 7.110 16.203 17.231 423 HG SER 53 HG SER 53 5.808 13.739 17.402 424 H LEU 54 H LEU 54 4.586 13.743 15.721 425 HA LEU 54 HA LEU 54 4.143 11.677 14.842 426 1HB LEU 54 2HB LEU 54 3.396 13.390 13.060 427 2HB LEU 54 1HB LEU 54 4.853 12.925 12.158 428 HG LEU 54 HG LEU 54 3.941 10.451 12.598 429 1HD1 LEU 54 3HD1 LEU 54 2.079 11.199 14.069 430 2HD1 LEU 54 1HD1 LEU 54 1.410 12.155 12.724 431 3HD1 LEU 54 2HD1 LEU 54 1.472 10.378 12.612 432 1HD2 LEU 54 3HD2 LEU 54 2.708 12.380 10.578 433 2HD2 LEU 54 2HD2 LEU 54 4.230 11.478 10.377 434 3HD2 LEU 54 1HD2 LEU 54 2.682 10.604 10.456 435 H LYS 55 H LYS 55 5.791 11.296 12.006 436 HA LYS 55 HA LYS 55 8.437 10.673 13.028 437 1HB LYS 55 2HB LYS 55 6.938 8.749 13.806 438 2HB LYS 55 1HB LYS 55 6.684 8.365 12.089 439 1HG LYS 55 2HG LYS 55 9.124 8.091 11.781 440 2HG LYS 55 1HG LYS 55 9.396 8.521 13.487 441 1HD LYS 55 2HD LYS 55 8.049 6.564 14.197 442 2HD LYS 55 1HD LYS 55 7.769 6.136 12.490 443 1HE LYS 55 1HE LYS 55 10.213 5.876 12.156 444 2HE LYS 55 2HE LYS 55 10.495 6.310 13.856 445 1HZ LYS 55 1HZ LYS 55 8.967 3.984 12.915 446 2HZ LYS 55 2HZ LYS 55 10.498 3.948 13.526 447 3HZ LYS 55 3HZ LYS 55 9.235 4.386 14.492 448 H VAL 56 H VAL 56 9.785 11.095 11.385 449 HA VAL 56 HA VAL 56 10.413 11.849 9.307 450 HB VAL 56 HB VAL 56 10.467 10.055 7.616 451 1HG1 VAL 56 1HG1 VAL 56 12.058 10.058 9.525 452 2HG1 VAL 56 3HG1 VAL 56 10.937 9.029 10.448 453 3HG1 VAL 56 2HG1 VAL 56 11.693 8.409 8.961 454 1HG2 VAL 56 2HG2 VAL 56 8.127 9.183 8.060 455 2HG2 VAL 56 3HG2 VAL 56 9.375 7.924 7.949 456 3HG2 VAL 56 1HG2 VAL 56 8.758 8.420 9.538 No H/Q in entry = 456
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