NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | program | type |
9075 | 1nbl | 5670 | cing | recoord | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H LYS 1 1H LYS 1 2.893 9.326 -3.284 2 2H LYS 1 2H LYS 1 2.742 9.307 -4.930 3 3H LYS 1 3H LYS 1 1.535 8.711 -3.977 4 HA LYS 1 HA LYS 1 2.744 6.976 -4.986 5 1HB LYS 1 1HB LYS 1 4.960 8.620 -4.597 6 2HB LYS 1 2HB LYS 1 5.217 7.359 -3.399 7 1HG LYS 1 1HG LYS 1 4.818 6.932 -6.380 8 2HG LYS 1 2HG LYS 1 6.338 6.909 -5.480 9 1HD LYS 1 1HD LYS 1 5.324 4.985 -4.076 10 2HD LYS 1 2HD LYS 1 4.032 4.923 -5.276 11 1HE LYS 1 1HE LYS 1 5.629 3.285 -5.970 12 2HE LYS 1 2HE LYS 1 5.857 4.649 -7.076 13 1HZ LYS 1 1HZ LYS 1 7.484 4.088 -4.698 14 2HZ LYS 1 2HZ LYS 1 7.907 3.768 -6.257 15 3HZ LYS 1 3HZ LYS 1 7.717 5.329 -5.762 16 H SER 2 H SER 2 2.347 5.066 -4.007 17 HA SER 2 HA SER 2 2.278 4.760 -1.032 18 1HB SER 2 1HB SER 2 -0.010 5.352 -1.745 19 2HB SER 2 2HB SER 2 0.033 4.100 -3.002 20 HG SER 2 HG SER 2 0.262 3.675 -0.206 21 H CYS 3 H CYS 3 3.231 2.932 -0.425 22 HA CYS 3 HA CYS 3 3.768 0.795 -2.431 23 1HB CYS 3 1HB CYS 3 5.598 2.128 -0.408 24 2HB CYS 3 2HB CYS 3 6.010 0.663 -1.291 25 H CYS 4 H CYS 4 3.654 -1.349 -1.647 26 HA CYS 4 HA CYS 4 2.426 -1.756 0.995 27 1HB CYS 4 1HB CYS 4 2.149 -3.034 -1.730 28 2HB CYS 4 2HB CYS 4 1.489 -3.726 -0.285 29 H ARG 5 H ARG 5 2.911 -3.510 2.193 30 HA ARG 5 HA ARG 5 5.626 -4.132 1.855 31 1HB ARG 5 1HB ARG 5 5.702 -5.159 3.944 32 2HB ARG 5 2HB ARG 5 4.915 -3.572 3.968 33 1HG ARG 5 1HG ARG 5 2.672 -4.760 4.039 34 2HG ARG 5 2HG ARG 5 3.561 -6.297 4.185 35 1HD ARG 5 1HD ARG 5 4.856 -5.272 6.112 36 2HD ARG 5 2HD ARG 5 3.816 -3.844 5.995 37 HE ARG 5 HE ARG 5 2.094 -6.044 6.207 38 1HH1 ARG 5 1HH1 ARG 5 4.555 -4.521 8.280 39 2HH1 ARG 5 2HH1 ARG 5 3.795 -5.044 9.765 40 1HH2 ARG 5 1HH2 ARG 5 1.138 -6.725 8.160 41 2HH2 ARG 5 2HH2 ARG 5 1.854 -6.294 9.699 42 H ASN 6 H ASN 6 3.173 -5.535 0.331 43 HA ASN 6 HA ASN 6 4.847 -6.955 -1.001 44 1HB ASN 6 1HB ASN 6 3.624 -9.380 -0.661 45 2HB ASN 6 2HB ASN 6 5.114 -8.932 0.143 46 1HD2 ASN 6 2HD2 ASN 6 1.769 -7.862 0.986 47 2HD2 ASN 6 1HD2 ASN 6 1.791 -8.569 2.586 48 H THR 7 H THR 7 3.886 -8.314 -2.612 49 HA THR 7 HA THR 7 2.086 -6.693 -4.208 50 HB THR 7 HB THR 7 3.180 -9.378 -4.567 51 HG1 THR 7 HG1 THR 7 4.535 -8.239 -6.032 52 1HG2 THR 7 1HG2 THR 7 2.490 -8.879 -6.992 53 2HG2 THR 7 2HG2 THR 7 1.132 -9.134 -5.872 54 3HG2 THR 7 3HG2 THR 7 1.593 -7.475 -6.335 55 H LEU 8 H LEU 8 1.811 -9.380 -1.983 56 HA LEU 8 HA LEU 8 -0.897 -10.156 -2.204 57 1HB LEU 8 1HB LEU 8 1.389 -10.633 -0.611 58 2HB LEU 8 2HB LEU 8 0.470 -9.764 0.486 59 HG LEU 8 HG LEU 8 -0.522 -12.320 -0.816 60 1HD1 LEU 8 1HD2 LEU 8 1.276 -12.619 0.880 61 2HD1 LEU 8 2HD2 LEU 8 0.356 -11.643 2.041 62 3HD1 LEU 8 3HD2 LEU 8 -0.273 -13.215 1.501 63 1HD2 LEU 8 1HD1 LEU 8 -2.432 -10.841 -0.379 64 2HD2 LEU 8 2HD1 LEU 8 -2.400 -12.095 0.859 65 3HD2 LEU 8 3HD1 LEU 8 -1.827 -10.461 1.252 66 H ALA 9 H ALA 9 0.837 -7.705 -0.529 67 HA ALA 9 HA ALA 9 -1.521 -6.758 1.009 68 1HB ALA 9 1HB ALA 9 0.463 -6.496 2.154 69 2HB ALA 9 2HB ALA 9 1.243 -5.638 0.793 70 3HB ALA 9 3HB ALA 9 -0.069 -4.853 1.684 71 H ARG 10 H ARG 10 0.333 -5.566 -1.641 72 HA ARG 10 HA ARG 10 -1.068 -3.416 -2.663 73 1HB ARG 10 1HB ARG 10 1.147 -4.193 -3.279 74 2HB ARG 10 2HB ARG 10 0.453 -5.741 -3.709 75 1HG ARG 10 1HG ARG 10 1.179 -4.448 -5.680 76 2HG ARG 10 2HG ARG 10 -0.514 -4.969 -5.711 77 1HD ARG 10 1HD ARG 10 -0.241 -2.683 -6.366 78 2HD ARG 10 2HD ARG 10 -1.252 -2.872 -4.892 79 HE ARG 10 HE ARG 10 1.366 -2.322 -4.040 80 1HH1 ARG 10 1HH1 ARG 10 -1.293 -0.567 -5.637 81 2HH1 ARG 10 2HH1 ARG 10 -0.849 0.956 -4.904 82 1HH2 ARG 10 1HH2 ARG 10 1.910 -0.340 -3.127 83 2HH2 ARG 10 2HH2 ARG 10 0.981 1.090 -3.498 84 H ASN 11 H ASN 11 -1.660 -6.853 -2.977 85 HA ASN 11 HA ASN 11 -3.870 -6.507 -4.890 86 1HB ASN 11 1HB ASN 11 -3.013 -8.951 -3.292 87 2HB ASN 11 2HB ASN 11 -4.397 -8.925 -4.388 88 1HD2 ASN 11 2HD2 ASN 11 -2.359 -10.742 -4.802 89 2HD2 ASN 11 1HD2 ASN 11 -1.494 -10.299 -6.265 90 H CYS 12 H CYS 12 -3.813 -7.354 -1.409 91 HA CYS 12 HA CYS 12 -6.404 -6.927 -0.611 92 1HB CYS 12 1HB CYS 12 -4.771 -7.831 0.875 93 2HB CYS 12 2HB CYS 12 -3.745 -6.422 0.739 94 H TYR 13 H TYR 13 -3.866 -4.556 -1.061 95 HA TYR 13 HA TYR 13 -5.390 -2.277 -0.227 96 1HB TYR 13 1HB TYR 13 -3.003 -2.236 -0.154 97 2HB TYR 13 2HB TYR 13 -2.868 -2.558 -1.870 98 HD1 TYR 13 HD1 TYR 13 -3.152 0.042 0.653 99 HD2 TYR 13 HD2 TYR 13 -3.284 -0.817 -3.569 100 HE1 TYR 13 HE1 TYR 13 -2.881 2.459 0.160 101 HE2 TYR 13 HE2 TYR 13 -3.038 1.600 -4.072 102 HH TYR 13 HH TYR 13 -2.813 4.087 -1.493 103 H ASN 14 H ASN 14 -4.802 -3.555 -3.480 104 HA ASN 14 HA ASN 14 -6.311 -1.554 -4.910 105 1HB ASN 14 1HB ASN 14 -5.464 -4.383 -5.668 106 2HB ASN 14 2HB ASN 14 -6.180 -3.217 -6.785 107 1HD2 ASN 14 2HD2 ASN 14 -3.524 -4.553 -6.919 108 2HD2 ASN 14 1HD2 ASN 14 -2.352 -3.253 -7.005 109 H ALA 15 H ALA 15 -6.961 -4.536 -3.284 110 HA ALA 15 HA ALA 15 -9.716 -4.855 -4.154 111 1HB ALA 15 1HB ALA 15 -8.385 -6.804 -3.389 112 2HB ALA 15 2HB ALA 15 -8.258 -6.067 -1.771 113 3HB ALA 15 3HB ALA 15 -9.840 -6.554 -2.391 114 H CYS 16 H CYS 16 -8.118 -3.356 -1.184 115 HA CYS 16 HA CYS 16 -10.677 -2.812 0.026 116 1HB CYS 16 1HB CYS 16 -9.008 -2.790 1.578 117 2HB CYS 16 2HB CYS 16 -7.794 -2.117 0.490 118 H ARG 17 H ARG 17 -8.633 -1.359 -2.446 119 HA ARG 17 HA ARG 17 -9.992 1.181 -2.521 120 1HB ARG 17 2HB ARG 17 -7.594 0.784 -3.287 121 2HB ARG 17 1HB ARG 17 -8.248 -0.105 -4.647 122 1HG ARG 17 1HG ARG 17 -7.813 1.950 -5.598 123 2HG ARG 17 2HG ARG 17 -9.518 2.139 -5.206 124 1HD ARG 17 1HD ARG 17 -7.119 3.147 -3.588 125 2HD ARG 17 2HD ARG 17 -8.177 4.144 -4.579 126 HE ARG 17 HE ARG 17 -8.742 2.880 -1.975 127 1HH1 ARG 17 1HH1 ARG 17 -10.143 4.779 -4.656 128 2HH1 ARG 17 2HH1 ARG 17 -11.641 5.047 -3.808 129 1HH2 ARG 17 1HH2 ARG 17 -10.713 3.253 -0.920 130 2HH2 ARG 17 2HH2 ARG 17 -11.956 4.203 -1.696 131 H PHE 18 H PHE 18 -10.416 -1.981 -4.061 132 HA PHE 18 HA PHE 18 -12.607 -1.326 -5.777 133 1HB PHE 18 1HB PHE 18 -11.254 -3.585 -5.472 134 2HB PHE 18 2HB PHE 18 -12.394 -3.960 -4.254 135 HD1 PHE 18 HD1 PHE 18 -14.827 -4.203 -4.676 136 HD2 PHE 18 HD2 PHE 18 -11.974 -3.621 -7.869 137 HE1 PHE 18 HE1 PHE 18 -16.502 -5.001 -6.326 138 HE2 PHE 18 HE2 PHE 18 -13.646 -4.434 -9.513 139 HZ PHE 18 HZ PHE 18 -15.917 -5.131 -8.747 140 H THR 19 H THR 19 -12.460 -2.661 -2.396 141 HA THR 19 HA THR 19 -15.201 -2.359 -1.862 142 HB THR 19 HB THR 19 -14.721 -3.049 0.250 143 HG1 THR 19 HG1 THR 19 -12.322 -1.745 0.065 144 1HG2 THR 19 1HG2 THR 19 -12.302 -4.421 -0.573 145 2HG2 THR 19 2HG2 THR 19 -13.879 -5.054 -0.159 146 3HG2 THR 19 3HG2 THR 19 -13.582 -4.497 -1.801 147 H GLY 20 H GLY 20 -15.839 -1.230 0.309 148 1HA GLY 20 1HA GLY 20 -15.797 1.700 -0.145 149 2HA GLY 20 2HA GLY 20 -16.846 0.781 0.944 150 H GLY 21 H GLY 21 -13.408 0.202 0.747 151 1HA GLY 21 1HA GLY 21 -12.768 1.349 3.392 152 2HA GLY 21 2HA GLY 21 -11.880 0.076 2.532 153 H SER 22 H SER 22 -11.908 3.328 3.088 154 HA SER 22 HA SER 22 -11.099 4.608 0.769 155 1HB SER 22 1HB SER 22 -10.232 6.270 2.458 156 2HB SER 22 2HB SER 22 -11.870 5.928 2.598 157 HG SER 22 HG SER 22 -9.949 4.593 4.170 158 H GLN 23 H GLN 23 -9.087 5.580 0.920 159 HA GLN 23 HA GLN 23 -6.999 3.708 0.112 160 1HB GLN 23 1HB GLN 23 -7.381 5.850 -1.102 161 2HB GLN 23 2HB GLN 23 -6.723 6.740 0.278 162 1HG GLN 23 1HG GLN 23 -4.559 5.529 0.013 163 2HG GLN 23 2HG GLN 23 -5.255 4.560 -1.287 164 1HE2 GLN 23 2HE2 GLN 23 -4.657 8.008 -0.364 165 2HE2 GLN 23 1HE2 GLN 23 -4.300 8.548 -1.990 166 HA PRO 24 HA PRO 24 -4.959 5.187 4.276 167 1HB PRO 24 1HB PRO 24 -7.618 5.764 5.712 168 2HB PRO 24 2HB PRO 24 -6.053 6.439 6.033 169 1HG PRO 24 1HG PRO 24 -7.916 7.885 4.665 170 2HG PRO 24 2HG PRO 24 -6.276 7.828 3.930 171 1HD PRO 24 1HD PRO 24 -8.539 5.860 3.517 172 2HD PRO 24 2HD PRO 24 -7.906 6.884 2.239 173 H THR 25 H THR 25 -8.210 4.012 4.575 174 HA THR 25 HA THR 25 -7.724 1.865 6.399 175 HB THR 25 HB THR 25 -9.718 2.215 4.290 176 HG1 THR 25 HG1 THR 25 -9.904 2.288 7.099 177 1HG2 THR 25 1HG2 THR 25 -10.967 0.232 5.378 178 2HG2 THR 25 2HG2 THR 25 -9.492 -0.239 4.536 179 3HG2 THR 25 3HG2 THR 25 -9.478 -0.061 6.300 180 H CYS 26 H CYS 26 -7.241 1.989 2.952 181 HA CYS 26 HA CYS 26 -6.542 -0.819 2.711 182 1HB CYS 26 1HB CYS 26 -5.654 1.429 0.823 183 2HB CYS 26 2HB CYS 26 -5.741 -0.289 0.489 184 H GLY 27 H GLY 27 -4.533 2.075 2.811 185 1HA GLY 27 1HA GLY 27 -2.119 0.633 3.166 186 2HA GLY 27 2HA GLY 27 -2.329 2.348 3.555 187 H ILE 28 H ILE 28 -4.622 1.324 5.505 188 HA ILE 28 HA ILE 28 -2.848 0.590 7.685 189 HB ILE 28 HB ILE 28 -5.864 0.868 7.522 190 1HG1 ILE 28 1HG1 ILE 28 -3.929 2.559 9.201 191 2HG1 ILE 28 2HG1 ILE 28 -4.145 2.946 7.500 192 1HG2 ILE 28 1HG2 ILE 28 -4.153 0.112 9.882 193 2HG2 ILE 28 2HG2 ILE 28 -5.823 0.747 10.036 194 3HG2 ILE 28 3HG2 ILE 28 -5.535 -0.766 9.191 195 1HD1 ILE 28 1HD1 ILE 28 -6.574 3.204 7.812 196 2HD1 ILE 28 2HD1 ILE 28 -6.397 2.850 9.539 197 3HD1 ILE 28 3HD1 ILE 28 -5.642 4.300 8.848 198 H LEU 29 H LEU 29 -5.597 -0.948 6.133 199 HA LEU 29 HA LEU 29 -5.493 -3.166 7.963 200 1HB LEU 29 1HB LEU 29 -6.940 -2.996 5.280 201 2HB LEU 29 2HB LEU 29 -7.113 -4.339 6.413 202 HG LEU 29 HG LEU 29 -7.784 -1.471 6.993 203 1HD1 LEU 29 1HD1 LEU 29 -9.313 -2.526 5.318 204 2HD1 LEU 29 2HD1 LEU 29 -9.599 -3.880 6.424 205 3HD1 LEU 29 3HD1 LEU 29 -10.176 -2.262 6.848 206 1HD2 LEU 29 1HD2 LEU 29 -8.266 -3.980 8.667 207 2HD2 LEU 29 2HD2 LEU 29 -7.269 -2.574 9.116 208 3HD2 LEU 29 3HD2 LEU 29 -9.013 -2.406 8.998 209 H CYS 30 H CYS 30 -4.552 -2.533 4.726 210 HA CYS 30 HA CYS 30 -3.179 -5.137 4.311 211 1HB CYS 30 1HB CYS 30 -3.134 -2.757 2.452 212 2HB CYS 30 2HB CYS 30 -2.785 -4.431 2.104 213 H ASP 31 H ASP 31 -2.330 -2.295 5.998 214 HA ASP 31 HA ASP 31 -0.364 -1.432 6.664 215 1HB ASP 31 1HB ASP 31 0.719 -4.202 5.997 216 2HB ASP 31 2HB ASP 31 1.472 -3.018 7.064 217 HD2 ASP 31 HD2 ASP 31 -0.857 -3.503 9.690 218 H CYS 32 H CYS 32 -0.966 -0.611 4.221 219 HA CYS 32 HA CYS 32 1.706 -0.373 2.772 220 1HB CYS 32 1HB CYS 32 -0.874 0.651 1.580 221 2HB CYS 32 2HB CYS 32 0.665 0.453 0.846 222 H ILE 33 H ILE 33 2.193 1.976 1.939 223 HA ILE 33 HA ILE 33 1.610 3.911 4.155 224 HB ILE 33 HB ILE 33 4.077 4.445 4.064 225 1HG1 ILE 33 1HG1 ILE 33 4.387 1.780 2.647 226 2HG1 ILE 33 2HG1 ILE 33 4.374 3.306 1.759 227 1HG2 ILE 33 1HG2 ILE 33 4.735 2.631 5.540 228 2HG2 ILE 33 2HG2 ILE 33 3.072 3.106 5.866 229 3HG2 ILE 33 3HG2 ILE 33 3.392 1.627 4.950 230 1HD1 ILE 33 1HD1 ILE 33 6.330 4.080 3.022 231 2HD1 ILE 33 2HD1 ILE 33 6.340 2.591 3.973 232 3HD1 ILE 33 3HD1 ILE 33 6.646 2.520 2.225 233 H HIS 34 H HIS 34 3.212 5.946 3.249 234 HA HIS 34 HA HIS 34 2.615 6.362 0.440 235 1HB HIS 34 1HB HIS 34 0.749 7.487 1.662 236 2HB HIS 34 2HB HIS 34 1.919 8.449 2.562 237 HD1 HIS 34 HD1 HIS 34 3.613 9.947 0.841 238 HD2 HIS 34 HD2 HIS 34 -0.116 8.608 -0.629 239 HE1 HIS 34 HE1 HIS 34 3.076 11.328 -1.242 240 HE2 HIS 34 HE2 HIS 34 0.805 10.533 -2.132 241 H VAL 35 H VAL 35 4.498 6.707 -0.484 242 HA VAL 35 HA VAL 35 6.713 7.987 1.075 243 HB VAL 35 HB VAL 35 8.235 7.101 -0.411 244 1HG1 VAL 35 1HG1 VAL 35 6.648 4.904 0.793 245 2HG1 VAL 35 2HG1 VAL 35 8.372 4.901 0.377 246 3HG1 VAL 35 3HG1 VAL 35 7.811 5.991 1.649 247 1HG2 VAL 35 1HG2 VAL 35 7.254 6.613 -2.485 248 2HG2 VAL 35 2HG2 VAL 35 7.728 5.052 -1.778 249 3HG2 VAL 35 3HG2 VAL 35 6.037 5.527 -1.736 250 H THR 36 H THR 36 7.836 9.540 0.289 251 HA THR 36 HA THR 36 7.473 10.391 -2.513 252 HB THR 36 HB THR 36 8.166 12.682 -1.964 253 HG1 THR 36 HG1 THR 36 8.050 13.346 0.222 254 1HG2 THR 36 1HG2 THR 36 6.012 13.422 -1.116 255 2HG2 THR 36 2HG2 THR 36 5.763 12.018 -2.190 256 3HG2 THR 36 3HG2 THR 36 5.674 11.819 -0.429 257 H THR 37 H THR 37 8.771 8.200 -1.731 258 HA THR 37 HA THR 37 11.411 8.363 -1.079 259 HB THR 37 HB THR 37 11.534 6.144 -2.186 260 HG1 THR 37 HG1 THR 37 9.741 6.433 -3.443 261 1HG2 THR 37 1HG2 THR 37 10.516 5.061 -0.264 262 2HG2 THR 37 2HG2 THR 37 11.756 6.256 0.071 263 3HG2 THR 37 3HG2 THR 37 10.094 6.677 0.373 264 H THR 38 H THR 38 12.718 7.377 -2.808 265 HA THR 38 HA THR 38 12.858 8.418 -5.575 266 HB THR 38 HB THR 38 14.292 6.096 -4.502 267 HG1 THR 38 HG1 THR 38 14.842 7.981 -3.361 268 1HG2 THR 38 1HG2 THR 38 14.882 7.874 -6.909 269 2HG2 THR 38 2HG2 THR 38 15.868 6.509 -6.367 270 3HG2 THR 38 3HG2 THR 38 14.245 6.221 -7.004 271 H THR 39 H THR 39 11.844 5.262 -3.931 272 HA THR 39 HA THR 39 10.001 4.370 -5.874 273 HB THR 39 HB THR 39 12.303 2.722 -5.276 274 HG1 THR 39 HG1 THR 39 13.480 3.366 -7.129 275 1HG2 THR 39 1HG2 THR 39 10.487 1.709 -6.510 276 2HG2 THR 39 2HG2 THR 39 10.557 3.009 -7.723 277 3HG2 THR 39 3HG2 THR 39 11.885 1.832 -7.591 278 H CYS 40 H CYS 40 9.446 2.230 -5.084 279 HA CYS 40 HA CYS 40 8.557 2.381 -2.464 280 1HB CYS 40 1HB CYS 40 8.598 0.017 -4.386 281 2HB CYS 40 2HB CYS 40 7.886 -0.095 -2.782 282 HA PRO 41 HA PRO 41 12.285 1.398 -0.374 283 1HB PRO 41 1HB PRO 41 11.451 1.610 2.201 284 2HB PRO 41 2HB PRO 41 11.418 2.988 1.076 285 1HG PRO 41 1HG PRO 41 9.124 1.116 1.727 286 2HG PRO 41 2HG PRO 41 9.129 2.904 1.794 287 1HD PRO 41 1HD PRO 41 8.201 1.682 -0.428 288 2HD PRO 41 2HD PRO 41 9.251 3.121 -0.540 289 H SER 42 H SER 42 13.158 0.142 1.363 290 HA SER 42 HA SER 42 12.965 -2.690 1.148 291 1HB SER 42 1HB SER 42 14.031 -0.854 3.333 292 2HB SER 42 2HB SER 42 14.318 -2.608 3.246 293 HG SER 42 HG SER 42 16.039 -1.399 2.324 294 H SER 43 H SER 43 11.283 -0.256 3.183 295 HA SER 43 HA SER 43 10.399 -2.193 5.173 296 1HB SER 43 2HB SER 43 10.777 0.214 5.674 297 2HB SER 43 1HB SER 43 9.294 0.493 4.762 298 HG SER 43 HG SER 43 8.239 -0.972 6.195 299 H HIS 44 H HIS 44 9.374 -1.030 2.122 300 HA HIS 44 HA HIS 44 6.865 -2.652 2.186 301 1HB HIS 44 1HB HIS 44 6.923 0.298 1.536 302 2HB HIS 44 2HB HIS 44 5.593 -0.800 1.164 303 HD1 HIS 44 HD1 HIS 44 7.505 0.539 4.181 304 HD2 HIS 44 HD2 HIS 44 3.940 -1.427 3.175 305 HE1 HIS 44 HE1 HIS 44 6.240 0.228 6.342 306 HE2 HIS 44 HE2 HIS 44 3.992 -0.926 5.766 307 HA PRO 45 HA PRO 45 9.568 -2.901 -1.648 308 1HB PRO 45 1HB PRO 45 9.167 -5.563 -2.343 309 2HB PRO 45 2HB PRO 45 10.353 -4.972 -1.156 310 1HG PRO 45 1HG PRO 45 7.552 -5.982 -0.591 311 2HG PRO 45 2HG PRO 45 9.080 -6.483 0.188 312 1HD PRO 45 1HD PRO 45 7.554 -4.680 1.383 313 2HD PRO 45 2HD PRO 45 9.296 -4.355 1.301 314 H SER 46 H SER 46 6.046 -3.837 -1.551 315 HA SER 46 HA SER 46 5.911 -3.806 -4.498 316 1HB SER 46 1HB SER 46 4.790 -5.642 -3.346 317 2HB SER 46 2HB SER 46 3.940 -4.552 -2.294 318 HG SER 46 HG SER 46 3.003 -3.706 -4.294 319 HXT SER 46 HO OH 47 3.649 -1.012 -4.613 Start of MODEL 2 1 1H LYS 1 1H LYS 1 2.196 9.142 -3.692 2 2H LYS 1 2H LYS 1 3.822 9.240 -3.436 3 3H LYS 1 3H LYS 1 3.209 9.438 -4.957 4 HA LYS 1 HA LYS 1 2.476 7.209 -5.019 5 1HB LYS 1 1HB LYS 1 4.735 7.946 -5.781 6 2HB LYS 1 2HB LYS 1 5.396 7.239 -4.316 7 1HG LYS 1 1HG LYS 1 3.521 5.454 -5.849 8 2HG LYS 1 2HG LYS 1 4.915 5.946 -6.772 9 1HD LYS 1 1HD LYS 1 5.129 4.815 -3.960 10 2HD LYS 1 2HD LYS 1 5.103 3.784 -5.403 11 1HE LYS 1 1HE LYS 1 7.170 5.994 -4.897 12 2HE LYS 1 2HE LYS 1 7.427 4.275 -4.596 13 1HZ LYS 1 1HZ LYS 1 8.266 4.959 -6.707 14 2HZ LYS 1 2HZ LYS 1 7.035 3.870 -6.898 15 3HZ LYS 1 3HZ LYS 1 6.784 5.477 -7.183 16 H SER 2 H SER 2 2.497 5.036 -4.096 17 HA SER 2 HA SER 2 2.549 4.800 -1.114 18 1HB SER 2 1HB SER 2 0.115 4.377 -2.922 19 2HB SER 2 2HB SER 2 0.235 3.850 -1.229 20 HG SER 2 HG SER 2 0.483 6.520 -2.146 21 H CYS 3 H CYS 3 3.243 2.921 -0.430 22 HA CYS 3 HA CYS 3 3.776 0.786 -2.440 23 1HB CYS 3 1HB CYS 3 5.552 1.970 -0.297 24 2HB CYS 3 2HB CYS 3 5.950 0.589 -1.316 25 H CYS 4 H CYS 4 3.565 -1.369 -1.685 26 HA CYS 4 HA CYS 4 2.416 -1.789 0.998 27 1HB CYS 4 1HB CYS 4 2.099 -3.102 -1.703 28 2HB CYS 4 2HB CYS 4 1.464 -3.749 -0.230 29 H ARG 5 H ARG 5 2.952 -3.500 2.220 30 HA ARG 5 HA ARG 5 5.668 -4.116 1.838 31 1HB ARG 5 1HB ARG 5 5.730 -5.276 3.908 32 2HB ARG 5 2HB ARG 5 5.085 -3.625 3.975 33 1HG ARG 5 1HG ARG 5 2.745 -4.655 4.063 34 2HG ARG 5 2HG ARG 5 3.555 -6.237 4.226 35 1HD ARG 5 1HD ARG 5 4.944 -5.205 6.110 36 2HD ARG 5 2HD ARG 5 3.920 -3.761 5.980 37 HE ARG 5 HE ARG 5 2.209 -5.988 6.274 38 1HH1 ARG 5 1HH1 ARG 5 4.620 -4.284 8.272 39 2HH1 ARG 5 2HH1 ARG 5 3.866 -4.761 9.776 40 1HH2 ARG 5 1HH2 ARG 5 1.284 -6.626 8.252 41 2HH2 ARG 5 2HH2 ARG 5 1.967 -6.084 9.766 42 H ASN 6 H ASN 6 3.171 -5.515 0.355 43 HA ASN 6 HA ASN 6 4.847 -6.891 -1.051 44 1HB ASN 6 1HB ASN 6 3.987 -9.346 -0.773 45 2HB ASN 6 2HB ASN 6 5.135 -8.755 0.401 46 1HD2 ASN 6 2HD2 ASN 6 4.225 -10.654 1.500 47 2HD2 ASN 6 1HD2 ASN 6 2.834 -10.405 2.555 48 H THR 7 H THR 7 3.808 -8.418 -2.472 49 HA THR 7 HA THR 7 2.049 -6.809 -4.162 50 HB THR 7 HB THR 7 3.128 -9.516 -4.417 51 HG1 THR 7 HG1 THR 7 4.479 -8.424 -5.940 52 1HG2 THR 7 1HG2 THR 7 2.438 -9.092 -6.861 53 2HG2 THR 7 2HG2 THR 7 1.086 -9.325 -5.726 54 3HG2 THR 7 3HG2 THR 7 1.534 -7.673 -6.235 55 H LEU 8 H LEU 8 1.787 -9.395 -1.821 56 HA LEU 8 HA LEU 8 -0.926 -10.185 -2.044 57 1HB LEU 8 1HB LEU 8 1.342 -10.655 -0.429 58 2HB LEU 8 2HB LEU 8 0.405 -9.763 0.647 59 HG LEU 8 HG LEU 8 -0.567 -12.333 -0.618 60 1HD1 LEU 8 1HD1 LEU 8 1.216 -12.574 1.115 61 2HD1 LEU 8 2HD1 LEU 8 0.247 -11.607 2.245 62 3HD1 LEU 8 3HD1 LEU 8 -0.348 -13.188 1.700 63 1HD2 LEU 8 1HD2 LEU 8 -1.896 -10.419 1.371 64 2HD2 LEU 8 2HD2 LEU 8 -2.484 -10.837 -0.248 65 3HD2 LEU 8 3HD2 LEU 8 -2.477 -12.066 1.023 66 H ALA 9 H ALA 9 0.851 -7.725 -0.425 67 HA ALA 9 HA ALA 9 -1.495 -6.724 1.093 68 1HB ALA 9 1HB ALA 9 0.500 -6.454 2.222 69 2HB ALA 9 2HB ALA 9 1.274 -5.646 0.834 70 3HB ALA 9 3HB ALA 9 -0.018 -4.817 1.723 71 H ARG 10 H ARG 10 0.334 -5.614 -1.613 72 HA ARG 10 HA ARG 10 -1.050 -3.457 -2.652 73 1HB ARG 10 1HB ARG 10 1.143 -4.262 -3.275 74 2HB ARG 10 2HB ARG 10 0.436 -5.821 -3.670 75 1HG ARG 10 1HG ARG 10 1.138 -4.564 -5.677 76 2HG ARG 10 2HG ARG 10 -0.556 -5.075 -5.666 77 1HD ARG 10 1HD ARG 10 -0.258 -2.795 -6.369 78 2HD ARG 10 2HD ARG 10 -1.279 -2.971 -4.897 79 HE ARG 10 HE ARG 10 1.340 -2.393 -4.040 80 1HH1 ARG 10 1HH1 ARG 10 -1.355 -0.696 -5.627 81 2HH1 ARG 10 2HH1 ARG 10 -0.934 0.845 -4.911 82 1HH2 ARG 10 1HH2 ARG 10 1.865 -0.398 -3.158 83 2HH2 ARG 10 2HH2 ARG 10 0.915 1.024 -3.530 84 H ASN 11 H ASN 11 -1.672 -6.897 -2.882 85 HA ASN 11 HA ASN 11 -3.907 -6.590 -4.787 86 1HB ASN 11 1HB ASN 11 -3.052 -8.998 -3.134 87 2HB ASN 11 2HB ASN 11 -4.442 -8.983 -4.219 88 1HD2 ASN 11 2HD2 ASN 11 -2.435 -10.837 -4.609 89 2HD2 ASN 11 1HD2 ASN 11 -1.575 -10.444 -6.083 90 H CYS 12 H CYS 12 -3.825 -7.345 -1.292 91 HA CYS 12 HA CYS 12 -6.399 -6.866 -0.477 92 1HB CYS 12 1HB CYS 12 -4.770 -7.755 1.019 93 2HB CYS 12 2HB CYS 12 -3.711 -6.375 0.824 94 H TYR 13 H TYR 13 -3.842 -4.532 -1.000 95 HA TYR 13 HA TYR 13 -5.324 -2.222 -0.209 96 1HB TYR 13 1HB TYR 13 -2.924 -2.248 -0.207 97 2HB TYR 13 2HB TYR 13 -2.866 -2.528 -1.943 98 HD1 TYR 13 HD1 TYR 13 -3.055 -0.004 0.677 99 HD2 TYR 13 HD2 TYR 13 -3.351 -0.724 -3.569 100 HE1 TYR 13 HE1 TYR 13 -2.692 2.410 0.250 101 HE2 TYR 13 HE2 TYR 13 -2.981 1.692 -4.005 102 HH TYR 13 HH TYR 13 -2.634 3.784 -3.073 103 H ASN 14 H ASN 14 -4.789 -3.563 -3.444 104 HA ASN 14 HA ASN 14 -6.299 -1.581 -4.898 105 1HB ASN 14 1HB ASN 14 -5.492 -4.432 -5.616 106 2HB ASN 14 2HB ASN 14 -6.186 -3.267 -6.750 107 1HD2 ASN 14 2HD2 ASN 14 -3.564 -4.660 -6.892 108 2HD2 ASN 14 1HD2 ASN 14 -2.372 -3.384 -6.989 109 H ALA 15 H ALA 15 -6.969 -4.536 -3.226 110 HA ALA 15 HA ALA 15 -9.749 -4.832 -4.035 111 1HB ALA 15 1HB ALA 15 -9.850 -6.475 -2.213 112 2HB ALA 15 2HB ALA 15 -8.419 -6.769 -3.240 113 3HB ALA 15 3HB ALA 15 -8.246 -5.990 -1.650 114 H CYS 16 H CYS 16 -8.080 -3.318 -1.115 115 HA CYS 16 HA CYS 16 -10.596 -2.745 0.132 116 1HB CYS 16 1HB CYS 16 -8.873 -2.700 1.622 117 2HB CYS 16 2HB CYS 16 -7.699 -2.032 0.498 118 H ARG 17 H ARG 17 -8.592 -1.319 -2.391 119 HA ARG 17 HA ARG 17 -10.001 1.203 -2.525 120 1HB ARG 17 2HB ARG 17 -7.567 0.766 -3.265 121 2HB ARG 17 1HB ARG 17 -8.241 -0.075 -4.647 122 1HG ARG 17 1HG ARG 17 -7.769 1.989 -5.514 123 2HG ARG 17 2HG ARG 17 -9.483 2.184 -5.137 124 1HD ARG 17 1HD ARG 17 -7.105 3.110 -3.453 125 2HD ARG 17 2HD ARG 17 -8.087 4.158 -4.462 126 HE ARG 17 HE ARG 17 -8.836 2.818 -1.914 127 1HH1 ARG 17 1HH1 ARG 17 -9.867 5.113 -4.454 128 2HH1 ARG 17 2HH1 ARG 17 -11.339 5.522 -3.610 129 1HH2 ARG 17 1HH2 ARG 17 -10.741 3.379 -0.870 130 2HH2 ARG 17 2HH2 ARG 17 -11.834 4.550 -1.575 131 H PHE 18 H PHE 18 -10.427 -2.020 -3.948 132 HA PHE 18 HA PHE 18 -12.549 -1.400 -5.758 133 1HB PHE 18 2HB PHE 18 -11.216 -3.704 -5.181 134 2HB PHE 18 1HB PHE 18 -12.471 -3.962 -4.113 135 HD1 PHE 18 HD1 PHE 18 -11.582 -3.825 -7.654 136 HD2 PHE 18 HD2 PHE 18 -14.878 -4.170 -4.873 137 HE1 PHE 18 HE1 PHE 18 -13.047 -4.657 -9.483 138 HE2 PHE 18 HE2 PHE 18 -16.336 -4.991 -6.708 139 HZ PHE 18 HZ PHE 18 -15.427 -5.231 -9.017 140 H THR 19 H THR 19 -12.429 -2.538 -2.345 141 HA THR 19 HA THR 19 -15.216 -2.358 -1.893 142 HB THR 19 HB THR 19 -14.650 -3.193 0.236 143 HG1 THR 19 HG1 THR 19 -12.656 -3.063 1.138 144 1HG2 THR 19 1HG2 THR 19 -13.406 -4.390 -2.083 145 2HG2 THR 19 2HG2 THR 19 -12.340 -4.587 -0.682 146 3HG2 THR 19 3HG2 THR 19 -14.011 -5.153 -0.640 147 H GLY 20 H GLY 20 -15.724 -1.379 0.489 148 1HA GLY 20 1HA GLY 20 -15.819 1.556 0.142 149 2HA GLY 20 2HA GLY 20 -16.691 0.569 1.322 150 H GLY 21 H GLY 21 -13.279 0.057 0.762 151 1HA GLY 21 1HA GLY 21 -12.419 1.106 3.376 152 2HA GLY 21 2HA GLY 21 -11.596 -0.065 2.340 153 H SER 22 H SER 22 -11.815 3.187 3.116 154 HA SER 22 HA SER 22 -11.046 4.640 0.903 155 1HB SER 22 2HB SER 22 -10.535 5.115 3.753 156 2HB SER 22 1HB SER 22 -10.542 6.326 2.480 157 HG SER 22 HG SER 22 -12.506 6.303 3.636 158 H GLN 23 H GLN 23 -9.070 5.739 1.167 159 HA GLN 23 HA GLN 23 -6.900 3.978 0.297 160 1HB GLN 23 1HB GLN 23 -6.923 7.013 0.472 161 2HB GLN 23 2HB GLN 23 -5.549 6.049 -0.090 162 1HG GLN 23 1HG GLN 23 -6.941 5.041 -1.841 163 2HG GLN 23 2HG GLN 23 -8.353 5.958 -1.282 164 1HE2 GLN 23 2HE2 GLN 23 -8.124 6.423 -3.765 165 2HE2 GLN 23 1HE2 GLN 23 -7.240 7.883 -4.164 166 HA PRO 24 HA PRO 24 -4.927 5.191 4.562 167 1HB PRO 24 1HB PRO 24 -7.681 5.707 5.872 168 2HB PRO 24 2HB PRO 24 -6.114 6.252 6.431 169 1HG PRO 24 1HG PRO 24 -7.742 7.950 5.060 170 2HG PRO 24 2HG PRO 24 -6.046 7.845 4.489 171 1HD PRO 24 1HD PRO 24 -8.438 6.234 3.512 172 2HD PRO 24 2HD PRO 24 -7.349 7.240 2.537 173 H THR 25 H THR 25 -8.183 3.971 4.709 174 HA THR 25 HA THR 25 -7.695 1.787 6.458 175 HB THR 25 HB THR 25 -9.646 2.168 4.318 176 HG1 THR 25 HG1 THR 25 -9.878 2.210 7.132 177 1HG2 THR 25 1HG2 THR 25 -10.918 0.178 5.365 178 2HG2 THR 25 2HG2 THR 25 -9.423 -0.293 4.564 179 3HG2 THR 25 3HG2 THR 25 -9.446 -0.123 6.326 180 H CYS 26 H CYS 26 -7.131 2.016 3.034 181 HA CYS 26 HA CYS 26 -6.397 -0.781 2.735 182 1HB CYS 26 1HB CYS 26 -5.508 1.505 0.904 183 2HB CYS 26 2HB CYS 26 -5.593 -0.212 0.537 184 H GLY 27 H GLY 27 -4.464 2.160 2.918 185 1HA GLY 27 1HA GLY 27 -2.008 0.758 3.256 186 2HA GLY 27 2HA GLY 27 -2.260 2.465 3.672 187 H ILE 28 H ILE 28 -4.544 1.273 5.563 188 HA ILE 28 HA ILE 28 -2.772 0.558 7.755 189 HB ILE 28 HB ILE 28 -5.777 0.858 7.580 190 1HG1 ILE 28 1HG1 ILE 28 -3.851 2.545 9.269 191 2HG1 ILE 28 2HG1 ILE 28 -4.069 2.935 7.568 192 1HG2 ILE 28 1HG2 ILE 28 -4.079 0.083 9.943 193 2HG2 ILE 28 2HG2 ILE 28 -5.743 0.728 10.095 194 3HG2 ILE 28 3HG2 ILE 28 -5.468 -0.776 9.242 195 1HD1 ILE 28 1HD1 ILE 28 -6.516 3.138 7.897 196 2HD1 ILE 28 2HD1 ILE 28 -6.294 2.849 9.636 197 3HD1 ILE 28 3HD1 ILE 28 -5.575 4.282 8.876 198 H LEU 29 H LEU 29 -5.513 -0.956 6.171 199 HA LEU 29 HA LEU 29 -5.422 -3.185 7.991 200 1HB LEU 29 1HB LEU 29 -6.870 -2.992 5.312 201 2HB LEU 29 2HB LEU 29 -7.041 -4.345 6.427 202 HG LEU 29 HG LEU 29 -7.724 -1.483 7.025 203 1HD1 LEU 29 1HD2 LEU 29 -10.116 -2.316 6.909 204 2HD1 LEU 29 2HD2 LEU 29 -9.269 -2.570 5.372 205 3HD1 LEU 29 3HD2 LEU 29 -9.512 -3.923 6.491 206 1HD2 LEU 29 1HD1 LEU 29 -7.179 -2.574 9.143 207 2HD2 LEU 29 2HD1 LEU 29 -8.926 -2.432 9.038 208 3HD2 LEU 29 3HD1 LEU 29 -8.154 -3.993 8.707 209 H CYS 30 H CYS 30 -4.476 -2.514 4.766 210 HA CYS 30 HA CYS 30 -3.088 -5.092 4.303 211 1HB CYS 30 1HB CYS 30 -3.021 -2.649 2.512 212 2HB CYS 30 2HB CYS 30 -2.673 -4.307 2.125 213 H ASP 31 H ASP 31 -2.260 -2.260 6.028 214 HA ASP 31 HA ASP 31 -0.293 -1.356 6.697 215 1HB ASP 31 1HB ASP 31 0.773 -4.140 6.074 216 2HB ASP 31 2HB ASP 31 1.590 -2.912 7.038 217 HD2 ASP 31 HD2 ASP 31 -1.566 -4.941 8.595 218 H CYS 32 H CYS 32 -0.920 -0.561 4.245 219 HA CYS 32 HA CYS 32 1.734 -0.365 2.770 220 1HB CYS 32 1HB CYS 32 -0.874 0.630 1.598 221 2HB CYS 32 2HB CYS 32 0.656 0.438 0.838 222 H ILE 33 H ILE 33 2.213 2.002 1.843 223 HA ILE 33 HA ILE 33 1.668 3.968 4.028 224 HB ILE 33 HB ILE 33 4.117 4.486 3.945 225 1HG1 ILE 33 1HG1 ILE 33 4.408 1.822 2.496 226 2HG1 ILE 33 2HG1 ILE 33 4.473 3.377 1.654 227 1HG2 ILE 33 1HG2 ILE 33 3.118 3.116 5.734 228 2HG2 ILE 33 2HG2 ILE 33 3.480 1.651 4.815 229 3HG2 ILE 33 3HG2 ILE 33 4.794 2.679 5.418 230 1HD1 ILE 33 1HD1 ILE 33 6.377 2.458 3.836 231 2HD1 ILE 33 2HD1 ILE 33 6.703 2.553 2.094 232 3HD1 ILE 33 3HD1 ILE 33 6.411 4.033 3.038 233 H HIS 34 H HIS 34 3.211 5.990 3.107 234 HA HIS 34 HA HIS 34 2.623 6.392 0.276 235 1HB HIS 34 1HB HIS 34 0.785 7.517 1.547 236 2HB HIS 34 2HB HIS 34 1.979 8.490 2.404 237 HD1 HIS 34 HD1 HIS 34 0.020 8.316 -0.749 238 HD2 HIS 34 HD2 HIS 34 3.512 10.250 0.625 239 HE1 HIS 34 HE1 HIS 34 0.542 10.208 -2.384 240 HE2 HIS 34 HE2 HIS 34 2.672 11.378 -1.570 241 H VAL 35 H VAL 35 4.513 6.676 -0.634 242 HA VAL 35 HA VAL 35 6.692 8.081 0.865 243 HB VAL 35 HB VAL 35 8.284 7.086 -0.445 244 1HG1 VAL 35 1HG1 VAL 35 6.646 4.913 0.767 245 2HG1 VAL 35 2HG1 VAL 35 8.392 4.912 0.448 246 3HG1 VAL 35 3HG1 VAL 35 7.749 6.047 1.635 247 1HG2 VAL 35 1HG2 VAL 35 7.393 6.547 -2.538 248 2HG2 VAL 35 2HG2 VAL 35 7.840 4.998 -1.785 249 3HG2 VAL 35 3HG2 VAL 35 6.149 5.482 -1.821 250 H THR 36 H THR 36 7.584 9.680 0.062 251 HA THR 36 HA THR 36 7.568 10.197 -2.842 252 HB THR 36 HB THR 36 8.120 12.557 -2.455 253 HG1 THR 36 HG1 THR 36 8.814 12.371 -0.287 254 1HG2 THR 36 1HG2 THR 36 5.836 13.291 -2.000 255 2HG2 THR 36 2HG2 THR 36 5.812 11.802 -2.981 256 3HG2 THR 36 3HG2 THR 36 5.446 11.724 -1.243 257 H THR 37 H THR 37 8.832 8.162 -1.858 258 HA THR 37 HA THR 37 11.408 8.432 -0.903 259 HB THR 37 HB THR 37 11.663 6.182 -2.033 260 HG1 THR 37 HG1 THR 37 9.784 5.187 -2.374 261 1HG2 THR 37 1HG2 THR 37 10.593 5.093 -0.150 262 2HG2 THR 37 2HG2 THR 37 11.798 6.324 0.230 263 3HG2 THR 37 3HG2 THR 37 10.105 6.704 0.458 264 H THR 38 H THR 38 12.875 7.440 -2.523 265 HA THR 38 HA THR 38 13.362 8.354 -5.245 266 HB THR 38 HB THR 38 14.569 6.163 -5.316 267 HG1 THR 38 HG1 THR 38 13.966 6.018 -2.569 268 1HG2 THR 38 1HG2 THR 38 15.379 7.969 -3.007 269 2HG2 THR 38 2HG2 THR 38 16.437 6.849 -3.884 270 3HG2 THR 38 3HG2 THR 38 15.756 8.252 -4.721 271 H THR 39 H THR 39 11.999 5.199 -3.913 272 HA THR 39 HA THR 39 9.748 4.904 -5.536 273 HB THR 39 HB THR 39 11.843 2.959 -5.806 274 HG1 THR 39 HG1 THR 39 13.093 4.696 -6.456 275 1HG2 THR 39 1HG2 THR 39 10.914 2.630 -8.089 276 2HG2 THR 39 2HG2 THR 39 9.637 2.608 -6.858 277 3HG2 THR 39 3HG2 THR 39 9.896 4.076 -7.834 278 H CYS 40 H CYS 40 9.102 2.661 -5.072 279 HA CYS 40 HA CYS 40 8.527 2.459 -2.483 280 1HB CYS 40 1HB CYS 40 8.473 0.221 -4.539 281 2HB CYS 40 2HB CYS 40 7.856 -0.003 -2.912 282 HA PRO 41 HA PRO 41 12.308 1.340 -0.579 283 1HB PRO 41 1HB PRO 41 11.603 1.549 2.030 284 2HB PRO 41 2HB PRO 41 11.562 2.943 0.920 285 1HG PRO 41 1HG PRO 41 9.234 1.146 1.676 286 2HG PRO 41 2HG PRO 41 9.307 2.927 1.754 287 1HD PRO 41 1HD PRO 41 8.236 1.720 -0.411 288 2HD PRO 41 2HD PRO 41 9.285 3.157 -0.580 289 H SER 42 H SER 42 13.233 -0.021 1.048 290 HA SER 42 HA SER 42 12.874 -2.812 0.844 291 1HB SER 42 1HB SER 42 14.881 -1.509 1.593 292 2HB SER 42 2HB SER 42 14.019 -1.133 3.108 293 HG SER 42 HG SER 42 14.685 -3.727 2.129 294 H SER 43 H SER 43 11.422 -0.312 3.012 295 HA SER 43 HA SER 43 10.491 -2.073 5.054 296 1HB SER 43 2HB SER 43 9.797 0.662 4.222 297 2HB SER 43 1HB SER 43 9.219 -0.098 5.701 298 HG SER 43 HG SER 43 11.930 0.389 5.026 299 H HIS 44 H HIS 44 9.446 -1.059 1.945 300 HA HIS 44 HA HIS 44 6.890 -2.612 2.107 301 1HB HIS 44 1HB HIS 44 6.989 0.366 1.635 302 2HB HIS 44 2HB HIS 44 5.639 -0.658 1.166 303 HD1 HIS 44 HD1 HIS 44 7.473 0.411 4.353 304 HD2 HIS 44 HD2 HIS 44 3.919 -1.418 3.066 305 HE1 HIS 44 HE1 HIS 44 5.989 0.127 6.411 306 HE2 HIS 44 HE2 HIS 44 3.818 -1.003 5.649 307 HA PRO 45 HA PRO 45 9.495 -2.735 -1.765 308 1HB PRO 45 1HB PRO 45 9.209 -5.414 -2.466 309 2HB PRO 45 2HB PRO 45 10.378 -4.766 -1.291 310 1HG PRO 45 1HG PRO 45 7.634 -5.913 -0.703 311 2HG PRO 45 2HG PRO 45 9.189 -6.343 0.072 312 1HD PRO 45 1HD PRO 45 7.591 -4.602 1.281 313 2HD PRO 45 2HD PRO 45 9.315 -4.209 1.176 314 H SER 46 H SER 46 6.006 -3.778 -1.648 315 HA SER 46 HA SER 46 5.961 -4.065 -4.568 316 1HB SER 46 1HB SER 46 4.737 -5.706 -3.334 317 2HB SER 46 2HB SER 46 3.914 -4.519 -2.370 318 HG SER 46 HG SER 46 2.976 -3.794 -4.401 319 HXT SER 46 HO OH 47 3.443 -1.049 -3.800 Start of MODEL 3 1 1H LYS 1 1H LYS 1 2.361 8.690 -3.902 2 2H LYS 1 2H LYS 1 3.897 8.902 -3.337 3 3H LYS 1 3H LYS 1 3.623 8.743 -4.956 4 HA LYS 1 HA LYS 1 2.865 6.550 -4.693 5 1HB LYS 1 1HB LYS 1 5.217 6.914 -5.224 6 2HB LYS 1 2HB LYS 1 5.587 7.133 -3.531 7 1HG LYS 1 1HG LYS 1 6.368 4.969 -4.045 8 2HG LYS 1 2HG LYS 1 4.896 4.704 -3.133 9 1HD LYS 1 1HD LYS 1 4.734 3.160 -4.869 10 2HD LYS 1 2HD LYS 1 3.698 4.480 -5.403 11 1HE LYS 1 1HE LYS 1 5.044 3.754 -7.296 12 2HE LYS 1 2HE LYS 1 5.675 5.334 -6.806 13 1HZ LYS 1 1HZ LYS 1 7.408 4.164 -5.634 14 2HZ LYS 1 2HZ LYS 1 6.793 2.712 -6.109 15 3HZ LYS 1 3HZ LYS 1 7.397 3.764 -7.227 16 H SER 2 H SER 2 2.426 4.765 -3.450 17 HA SER 2 HA SER 2 2.365 4.792 -0.501 18 1HB SER 2 1HB SER 2 -0.159 4.694 -2.236 19 2HB SER 2 2HB SER 2 -0.095 4.188 -0.544 20 HG SER 2 HG SER 2 0.552 6.774 -1.511 21 H CYS 3 H CYS 3 3.661 3.080 -0.314 22 HA CYS 3 HA CYS 3 3.475 1.061 -2.427 23 1HB CYS 3 1HB CYS 3 5.557 2.310 -2.201 24 2HB CYS 3 2HB CYS 3 5.839 1.489 -0.651 25 H CYS 4 H CYS 4 3.504 -1.322 -1.771 26 HA CYS 4 HA CYS 4 2.399 -1.813 0.918 27 1HB CYS 4 1HB CYS 4 2.169 -3.144 -1.784 28 2HB CYS 4 2HB CYS 4 1.510 -3.802 -0.333 29 H ARG 5 H ARG 5 3.021 -3.410 2.155 30 HA ARG 5 HA ARG 5 5.699 -4.104 1.747 31 1HB ARG 5 1HB ARG 5 5.775 -5.159 3.863 32 2HB ARG 5 2HB ARG 5 5.119 -3.521 3.879 33 1HG ARG 5 1HG ARG 5 2.773 -4.567 3.985 34 2HG ARG 5 2HG ARG 5 3.587 -6.138 4.210 35 1HD ARG 5 1HD ARG 5 4.956 -5.038 6.059 36 2HD ARG 5 2HD ARG 5 3.935 -3.599 5.879 37 HE ARG 5 HE ARG 5 2.226 -5.820 6.242 38 1HH1 ARG 5 1HH1 ARG 5 4.574 -3.982 8.191 39 2HH1 ARG 5 2HH1 ARG 5 3.797 -4.390 9.702 40 1HH2 ARG 5 1HH2 ARG 5 1.253 -6.334 8.235 41 2HH2 ARG 5 2HH2 ARG 5 1.921 -5.717 9.732 42 H ASN 6 H ASN 6 3.154 -5.552 0.362 43 HA ASN 6 HA ASN 6 4.795 -7.031 -0.956 44 1HB ASN 6 1HB ASN 6 3.642 -9.446 -0.494 45 2HB ASN 6 2HB ASN 6 5.106 -8.941 0.318 46 1HD2 ASN 6 2HD2 ASN 6 1.783 -7.800 1.081 47 2HD2 ASN 6 1HD2 ASN 6 1.750 -8.494 2.692 48 H THR 7 H THR 7 3.893 -8.381 -2.532 49 HA THR 7 HA THR 7 2.005 -6.933 -4.119 50 HB THR 7 HB THR 7 3.149 -9.622 -4.347 51 HG1 THR 7 HG1 THR 7 3.759 -7.129 -5.549 52 1HG2 THR 7 1HG2 THR 7 2.433 -9.264 -6.771 53 2HG2 THR 7 2HG2 THR 7 1.110 -9.548 -5.612 54 3HG2 THR 7 3HG2 THR 7 1.458 -7.882 -6.161 55 H LEU 8 H LEU 8 1.667 -9.377 -1.661 56 HA LEU 8 HA LEU 8 -0.997 -10.274 -1.933 57 1HB LEU 8 2HB LEU 8 1.305 -10.804 -0.508 58 2HB LEU 8 1HB LEU 8 0.558 -9.785 0.503 59 HG LEU 8 HG LEU 8 -0.681 -12.404 -0.418 60 1HD1 LEU 8 1HD2 LEU 8 -0.317 -13.121 1.927 61 2HD1 LEU 8 2HD2 LEU 8 1.214 -12.650 1.165 62 3HD1 LEU 8 3HD2 LEU 8 0.422 -11.548 2.301 63 1HD2 LEU 8 1HD1 LEU 8 -2.507 -10.825 0.007 64 2HD2 LEU 8 2HD1 LEU 8 -2.425 -11.974 1.341 65 3HD2 LEU 8 3HD1 LEU 8 -1.782 -10.333 1.552 66 H ALA 9 H ALA 9 0.791 -7.802 -0.368 67 HA ALA 9 HA ALA 9 -1.528 -6.739 1.166 68 1HB ALA 9 1HB ALA 9 1.220 -5.617 0.830 69 2HB ALA 9 2HB ALA 9 -0.078 -4.777 1.683 70 3HB ALA 9 3HB ALA 9 0.477 -6.378 2.258 71 H ARG 10 H ARG 10 0.292 -5.663 -1.562 72 HA ARG 10 HA ARG 10 -1.112 -3.569 -2.679 73 1HB ARG 10 1HB ARG 10 1.097 -4.381 -3.270 74 2HB ARG 10 2HB ARG 10 0.382 -5.947 -3.636 75 1HG ARG 10 1HG ARG 10 1.096 -4.728 -5.672 76 2HG ARG 10 2HG ARG 10 -0.607 -5.212 -5.650 77 1HD ARG 10 1HD ARG 10 -0.306 -2.964 -6.393 78 2HD ARG 10 2HD ARG 10 -1.268 -3.060 -4.882 79 HE ARG 10 HE ARG 10 1.392 -2.567 -4.133 80 1HH1 ARG 10 1HH1 ARG 10 -1.241 -0.762 -5.708 81 2HH1 ARG 10 2HH1 ARG 10 -0.676 0.770 -5.093 82 1HH2 ARG 10 1HH2 ARG 10 2.138 -0.589 -3.442 83 2HH2 ARG 10 2HH2 ARG 10 1.240 0.875 -3.785 84 H ASN 11 H ASN 11 -1.702 -7.005 -2.845 85 HA ASN 11 HA ASN 11 -3.943 -6.767 -4.742 86 1HB ASN 11 1HB ASN 11 -3.049 -9.107 -3.033 87 2HB ASN 11 2HB ASN 11 -4.469 -9.154 -4.079 88 1HD2 ASN 11 2HD2 ASN 11 -2.439 -10.991 -4.467 89 2HD2 ASN 11 1HD2 ASN 11 -1.623 -10.630 -5.972 90 H CYS 12 H CYS 12 -3.852 -7.447 -1.227 91 HA CYS 12 HA CYS 12 -6.439 -6.978 -0.444 92 1HB CYS 12 1HB CYS 12 -4.828 -7.815 1.087 93 2HB CYS 12 2HB CYS 12 -3.769 -6.441 0.868 94 H TYR 13 H TYR 13 -3.909 -4.635 -1.030 95 HA TYR 13 HA TYR 13 -5.405 -2.329 -0.253 96 1HB TYR 13 1HB TYR 13 -3.016 -2.320 -0.206 97 2HB TYR 13 2HB TYR 13 -2.912 -2.698 -1.917 98 HD1 TYR 13 HD1 TYR 13 -3.198 -0.017 0.541 99 HD2 TYR 13 HD2 TYR 13 -3.264 -1.001 -3.660 100 HE1 TYR 13 HE1 TYR 13 -2.757 2.360 -0.019 101 HE2 TYR 13 HE2 TYR 13 -2.848 1.371 -4.227 102 HH TYR 13 HH TYR 13 -2.498 3.512 -3.411 103 H ASN 14 H ASN 14 -4.846 -3.712 -3.464 104 HA ASN 14 HA ASN 14 -6.353 -1.758 -4.961 105 1HB ASN 14 1HB ASN 14 -5.494 -4.606 -5.614 106 2HB ASN 14 2HB ASN 14 -6.232 -3.494 -6.772 107 1HD2 ASN 14 2HD2 ASN 14 -3.562 -4.801 -6.891 108 2HD2 ASN 14 1HD2 ASN 14 -2.410 -3.490 -7.028 109 H ALA 15 H ALA 15 -7.009 -4.683 -3.232 110 HA ALA 15 HA ALA 15 -9.751 -5.039 -4.095 111 1HB ALA 15 1HB ALA 15 -8.416 -6.950 -3.266 112 2HB ALA 15 2HB ALA 15 -8.277 -6.160 -1.677 113 3HB ALA 15 3HB ALA 15 -9.864 -6.679 -2.262 114 H CYS 16 H CYS 16 -8.169 -3.455 -1.170 115 HA CYS 16 HA CYS 16 -10.724 -2.888 0.038 116 1HB CYS 16 1HB CYS 16 -9.038 -2.809 1.581 117 2HB CYS 16 2HB CYS 16 -7.842 -2.159 0.467 118 H ARG 17 H ARG 17 -8.678 -1.508 -2.460 119 HA ARG 17 HA ARG 17 -10.059 1.024 -2.609 120 1HB ARG 17 2HB ARG 17 -7.642 0.661 -3.305 121 2HB ARG 17 1HB ARG 17 -8.245 -0.285 -4.652 122 1HG ARG 17 1HG ARG 17 -7.779 1.741 -5.628 123 2HG ARG 17 2HG ARG 17 -9.515 1.881 -5.363 124 1HD ARG 17 1HD ARG 17 -7.263 3.059 -3.665 125 2HD ARG 17 2HD ARG 17 -8.321 3.965 -4.748 126 HE ARG 17 HE ARG 17 -8.931 2.781 -2.116 127 1HH1 ARG 17 1HH1 ARG 17 -10.325 4.442 -4.948 128 2HH1 ARG 17 2HH1 ARG 17 -11.856 4.726 -4.151 129 1HH2 ARG 17 1HH2 ARG 17 -10.946 3.166 -1.131 130 2HH2 ARG 17 2HH2 ARG 17 -12.201 4.020 -1.998 131 H PHE 18 H PHE 18 -10.437 -2.170 -4.100 132 HA PHE 18 HA PHE 18 -12.623 -1.561 -5.836 133 1HB PHE 18 1HB PHE 18 -11.277 -3.816 -5.459 134 2HB PHE 18 2HB PHE 18 -12.428 -4.144 -4.233 135 HD1 PHE 18 HD1 PHE 18 -11.976 -3.888 -7.856 136 HD2 PHE 18 HD2 PHE 18 -14.848 -4.433 -4.673 137 HE1 PHE 18 HE1 PHE 18 -13.648 -4.725 -9.501 138 HE2 PHE 18 HE2 PHE 18 -16.513 -5.277 -6.320 139 HZ PHE 18 HZ PHE 18 -15.906 -5.434 -8.733 140 H THR 19 H THR 19 -12.495 -2.792 -2.414 141 HA THR 19 HA THR 19 -15.235 -2.459 -1.908 142 HB THR 19 HB THR 19 -14.773 -3.091 0.226 143 HG1 THR 19 HG1 THR 19 -12.843 -2.905 1.282 144 1HG2 THR 19 1HG2 THR 19 -12.382 -4.539 -0.531 145 2HG2 THR 19 2HG2 THR 19 -13.989 -5.127 -0.152 146 3HG2 THR 19 3HG2 THR 19 -13.633 -4.607 -1.793 147 H GLY 20 H GLY 20 -15.855 -1.262 0.268 148 1HA GLY 20 1HA GLY 20 -15.798 1.645 -0.291 149 2HA GLY 20 2HA GLY 20 -16.819 0.776 0.860 150 H GLY 21 H GLY 21 -13.402 0.138 0.640 151 1HA GLY 21 1HA GLY 21 -12.695 1.382 3.223 152 2HA GLY 21 2HA GLY 21 -11.833 0.087 2.374 153 H SER 22 H SER 22 -11.910 3.374 2.822 154 HA SER 22 HA SER 22 -11.140 4.621 0.503 155 1HB SER 22 2HB SER 22 -10.569 5.289 3.307 156 2HB SER 22 1HB SER 22 -10.550 6.408 1.943 157 HG SER 22 HG SER 22 -12.774 5.986 1.663 158 H GLN 23 H GLN 23 -9.121 5.678 0.642 159 HA GLN 23 HA GLN 23 -7.040 3.788 -0.139 160 1HB GLN 23 1HB GLN 23 -7.369 5.763 -1.468 161 2HB GLN 23 2HB GLN 23 -6.815 6.825 -0.191 162 1HG GLN 23 1HG GLN 23 -5.160 4.595 -1.460 163 2HG GLN 23 2HG GLN 23 -5.122 6.278 -1.988 164 1HE2 GLN 23 2HE2 GLN 23 -2.912 4.572 -0.893 165 2HE2 GLN 23 1HE2 GLN 23 -2.283 5.481 0.462 166 HA PRO 24 HA PRO 24 -4.956 5.277 4.004 167 1HB PRO 24 1HB PRO 24 -7.683 5.962 5.296 168 2HB PRO 24 2HB PRO 24 -6.098 6.507 5.799 169 1HG PRO 24 1HG PRO 24 -7.672 8.136 4.311 170 2HG PRO 24 2HG PRO 24 -5.986 7.924 3.730 171 1HD PRO 24 1HD PRO 24 -8.450 6.326 2.924 172 2HD PRO 24 2HD PRO 24 -7.357 7.209 1.845 173 H THR 25 H THR 25 -8.228 4.136 4.286 174 HA THR 25 HA THR 25 -7.742 2.062 6.191 175 HB THR 25 HB THR 25 -9.734 2.335 4.066 176 HG1 THR 25 HG1 THR 25 -9.924 2.480 6.873 177 1HG2 THR 25 1HG2 THR 25 -10.977 0.386 5.245 178 2HG2 THR 25 2HG2 THR 25 -9.513 -0.111 4.400 179 3HG2 THR 25 3HG2 THR 25 -9.472 0.126 6.151 180 H CYS 26 H CYS 26 -7.263 2.049 2.744 181 HA CYS 26 HA CYS 26 -6.563 -0.773 2.611 182 1HB CYS 26 1HB CYS 26 -5.709 1.414 0.641 183 2HB CYS 26 2HB CYS 26 -5.792 -0.312 0.355 184 H GLY 27 H GLY 27 -4.585 2.138 2.574 185 1HA GLY 27 1HA GLY 27 -2.144 0.784 2.981 186 2HA GLY 27 2HA GLY 27 -2.439 2.503 3.336 187 H ILE 28 H ILE 28 -4.659 1.441 5.302 188 HA ILE 28 HA ILE 28 -2.864 0.817 7.511 189 HB ILE 28 HB ILE 28 -5.881 1.097 7.349 190 1HG1 ILE 28 1HG1 ILE 28 -3.925 2.855 8.937 191 2HG1 ILE 28 2HG1 ILE 28 -4.155 3.182 7.231 192 1HG2 ILE 28 1HG2 ILE 28 -5.811 1.081 9.862 193 2HG2 ILE 28 2HG2 ILE 28 -5.527 -0.463 9.082 194 3HG2 ILE 28 3HG2 ILE 28 -4.139 0.449 9.716 195 1HD1 ILE 28 1HD1 ILE 28 -6.383 3.156 9.306 196 2HD1 ILE 28 2HD1 ILE 28 -5.649 4.583 8.537 197 3HD1 ILE 28 3HD1 ILE 28 -6.580 3.437 7.559 198 H LEU 29 H LEU 29 -5.622 -0.773 6.035 199 HA LEU 29 HA LEU 29 -5.503 -2.926 7.930 200 1HB LEU 29 1HB LEU 29 -6.956 -2.850 5.247 201 2HB LEU 29 2HB LEU 29 -7.130 -4.151 6.433 202 HG LEU 29 HG LEU 29 -7.782 -1.257 6.919 203 1HD1 LEU 29 1HD1 LEU 29 -9.324 -2.349 5.270 204 2HD1 LEU 29 2HD1 LEU 29 -9.616 -3.670 6.415 205 3HD1 LEU 29 3HD1 LEU 29 -10.186 -2.032 6.788 206 1HD2 LEU 29 1HD2 LEU 29 -7.274 -2.311 9.064 207 2HD2 LEU 29 2HD2 LEU 29 -9.016 -2.114 8.950 208 3HD2 LEU 29 3HD2 LEU 29 -8.294 -3.711 8.667 209 H CYS 30 H CYS 30 -4.549 -2.381 4.687 210 HA CYS 30 HA CYS 30 -3.163 -4.987 4.346 211 1HB CYS 30 1HB CYS 30 -3.124 -2.657 2.410 212 2HB CYS 30 2HB CYS 30 -2.782 -4.335 2.119 213 H ASP 31 H ASP 31 -2.313 -2.080 5.925 214 HA ASP 31 HA ASP 31 -0.334 -1.163 6.526 215 1HB ASP 31 1HB ASP 31 0.712 -3.976 6.033 216 2HB ASP 31 2HB ASP 31 1.544 -2.704 6.928 217 HD2 ASP 31 HD2 ASP 31 -1.325 -4.677 6.878 218 H CYS 32 H CYS 32 -0.980 -0.450 4.072 219 HA CYS 32 HA CYS 32 1.677 -0.284 2.578 220 1HB CYS 32 1HB CYS 32 -0.942 0.617 1.365 221 2HB CYS 32 2HB CYS 32 0.609 0.448 0.632 222 H ILE 33 H ILE 33 2.628 1.795 2.220 223 HA ILE 33 HA ILE 33 1.870 3.689 4.419 224 HB ILE 33 HB ILE 33 4.309 4.258 4.370 225 1HG1 ILE 33 1HG1 ILE 33 4.640 1.776 2.647 226 2HG1 ILE 33 2HG1 ILE 33 4.661 3.409 1.979 227 1HG2 ILE 33 1HG2 ILE 33 3.337 2.782 6.033 228 2HG2 ILE 33 2HG2 ILE 33 3.557 1.393 4.972 229 3HG2 ILE 33 3HG2 ILE 33 4.968 2.264 5.619 230 1HD1 ILE 33 1HD1 ILE 33 6.919 2.560 2.370 231 2HD1 ILE 33 2HD1 ILE 33 6.593 3.991 3.369 232 3HD1 ILE 33 3HD1 ILE 33 6.594 2.378 4.104 233 H HIS 34 H HIS 34 3.573 5.760 3.533 234 HA HIS 34 HA HIS 34 2.917 6.308 0.784 235 1HB HIS 34 1HB HIS 34 1.068 7.480 2.017 236 2HB HIS 34 2HB HIS 34 2.269 8.392 2.929 237 HD1 HIS 34 HD1 HIS 34 0.394 8.338 -0.276 238 HD2 HIS 34 HD2 HIS 34 3.892 10.153 1.238 239 HE1 HIS 34 HE1 HIS 34 1.030 10.211 -1.890 240 HE2 HIS 34 HE2 HIS 34 3.155 11.328 -0.980 241 H VAL 35 H VAL 35 4.675 6.674 -0.217 242 HA VAL 35 HA VAL 35 6.905 8.028 1.227 243 HB VAL 35 HB VAL 35 8.383 7.215 -0.330 244 1HG1 VAL 35 1HG1 VAL 35 8.116 6.079 1.756 245 2HG1 VAL 35 2HG1 VAL 35 7.109 4.845 0.894 246 3HG1 VAL 35 3HG1 VAL 35 8.816 5.114 0.457 247 1HG2 VAL 35 1HG2 VAL 35 8.012 5.166 -1.714 248 2HG2 VAL 35 2HG2 VAL 35 6.271 5.431 -1.492 249 3HG2 VAL 35 3HG2 VAL 35 7.293 6.651 -2.330 250 H THR 36 H THR 36 7.723 9.672 0.415 251 HA THR 36 HA THR 36 7.318 10.443 -2.403 252 HB THR 36 HB THR 36 7.931 12.772 -1.884 253 HG1 THR 36 HG1 THR 36 8.942 12.360 0.136 254 1HG2 THR 36 1HG2 THR 36 5.542 12.049 -2.093 255 2HG2 THR 36 2HG2 THR 36 5.468 11.837 -0.337 256 3HG2 THR 36 3HG2 THR 36 5.744 13.451 -1.021 257 H THR 37 H THR 37 8.653 8.354 -1.720 258 HA THR 37 HA THR 37 11.410 8.748 -1.224 259 HB THR 37 HB THR 37 10.182 6.301 -2.000 260 HG1 THR 37 HG1 THR 37 11.203 7.370 0.463 261 1HG2 THR 37 1HG2 THR 37 12.252 5.302 -0.864 262 2HG2 THR 37 2HG2 THR 37 12.517 5.914 -2.475 263 3HG2 THR 37 3HG2 THR 37 13.007 6.889 -1.069 264 H THR 38 H THR 38 12.526 7.652 -3.009 265 HA THR 38 HA THR 38 12.422 8.719 -5.750 266 HB THR 38 HB THR 38 13.937 6.388 -4.802 267 HG1 THR 38 HG1 THR 38 15.666 7.885 -4.695 268 1HG2 THR 38 1HG2 THR 38 14.315 8.135 -7.279 269 2HG2 THR 38 2HG2 THR 38 15.386 6.807 -6.781 270 3HG2 THR 38 3HG2 THR 38 13.729 6.460 -7.289 271 H THR 39 H THR 39 11.735 5.482 -4.231 272 HA THR 39 HA THR 39 9.512 4.756 -5.877 273 HB THR 39 HB THR 39 11.777 2.955 -5.606 274 HG1 THR 39 HG1 THR 39 12.702 3.586 -7.603 275 1HG2 THR 39 1HG2 THR 39 9.743 3.402 -7.799 276 2HG2 THR 39 2HG2 THR 39 11.013 2.146 -7.851 277 3HG2 THR 39 3HG2 THR 39 9.760 2.070 -6.613 278 H CYS 40 H CYS 40 8.995 2.619 -5.035 279 HA CYS 40 HA CYS 40 8.314 2.296 -2.413 280 1HB CYS 40 1HB CYS 40 9.123 0.335 -4.625 281 2HB CYS 40 2HB CYS 40 8.647 -0.296 -3.064 282 HA PRO 41 HA PRO 41 12.393 1.680 -0.421 283 1HB PRO 41 1HB PRO 41 11.597 1.670 2.137 284 2HB PRO 41 2HB PRO 41 11.456 3.134 1.135 285 1HG PRO 41 1HG PRO 41 9.290 1.084 1.687 286 2HG PRO 41 2HG PRO 41 9.207 2.852 1.910 287 1HD PRO 41 1HD PRO 41 8.285 1.643 -0.359 288 2HD PRO 41 2HD PRO 41 9.102 3.213 -0.445 289 H SER 42 H SER 42 13.282 0.249 1.175 290 HA SER 42 HA SER 42 13.028 -2.552 0.623 291 1HB SER 42 1HB SER 42 14.256 -1.009 2.941 292 2HB SER 42 2HB SER 42 14.491 -2.745 2.636 293 HG SER 42 HG SER 42 15.420 -2.178 0.612 294 H SER 43 H SER 43 11.499 -0.317 3.003 295 HA SER 43 HA SER 43 10.692 -2.354 4.862 296 1HB SER 43 1HB SER 43 9.481 -0.482 5.844 297 2HB SER 43 2HB SER 43 11.117 0.038 5.434 298 HG SER 43 HG SER 43 9.530 1.557 4.813 299 H HIS 44 H HIS 44 9.536 -1.061 1.911 300 HA HIS 44 HA HIS 44 6.983 -2.643 1.983 301 1HB HIS 44 1HB HIS 44 7.100 0.357 1.661 302 2HB HIS 44 2HB HIS 44 5.756 -0.653 1.144 303 HD1 HIS 44 HD1 HIS 44 7.659 0.172 4.385 304 HD2 HIS 44 HD2 HIS 44 4.001 -1.385 3.011 305 HE1 HIS 44 HE1 HIS 44 6.187 -0.209 6.434 306 HE2 HIS 44 HE2 HIS 44 3.952 -1.164 5.622 307 HA PRO 45 HA PRO 45 9.410 -2.597 -1.997 308 1HB PRO 45 1HB PRO 45 9.225 -5.251 -2.738 309 2HB PRO 45 2HB PRO 45 10.365 -4.608 -1.526 310 1HG PRO 45 1HG PRO 45 7.645 -5.835 -1.003 311 2HG PRO 45 2HG PRO 45 9.212 -6.278 -0.257 312 1HD PRO 45 1HD PRO 45 7.587 -4.614 1.035 313 2HD PRO 45 2HD PRO 45 9.310 -4.210 0.952 314 H SER 46 H SER 46 5.955 -3.767 -1.756 315 HA SER 46 HA SER 46 5.853 -4.236 -4.634 316 1HB SER 46 1HB SER 46 4.768 -5.864 -3.303 317 2HB SER 46 2HB SER 46 3.900 -4.689 -2.349 318 HG SER 46 HG SER 46 3.691 -5.217 -5.144 319 HXT SER 46 HO OH 47 4.721 -1.110 -5.561 Start of MODEL 4 1 1H LYS 1 1H LYS 1 1.663 8.503 -4.450 2 2H LYS 1 2H LYS 1 2.927 9.206 -3.662 3 3H LYS 1 3H LYS 1 2.929 9.119 -5.310 4 HA LYS 1 HA LYS 1 3.024 6.788 -5.258 5 1HB LYS 1 1HB LYS 1 5.139 8.543 -4.714 6 2HB LYS 1 2HB LYS 1 5.328 7.298 -3.489 7 1HG LYS 1 1HG LYS 1 5.185 6.839 -6.492 8 2HG LYS 1 2HG LYS 1 6.637 6.862 -5.482 9 1HD LYS 1 1HD LYS 1 5.624 4.919 -4.158 10 2HD LYS 1 2HD LYS 1 4.370 4.819 -5.393 11 1HE LYS 1 1HE LYS 1 6.008 3.244 -6.100 12 2HE LYS 1 2HE LYS 1 6.274 4.636 -7.139 13 1HZ LYS 1 1HZ LYS 1 8.297 3.743 -6.264 14 2HZ LYS 1 2HZ LYS 1 8.082 5.282 -5.717 15 3HZ LYS 1 3HZ LYS 1 7.804 3.997 -4.715 16 H SER 2 H SER 2 2.620 4.909 -4.210 17 HA SER 2 HA SER 2 2.318 4.703 -1.247 18 1HB SER 2 1HB SER 2 0.094 5.333 -2.108 19 2HB SER 2 2HB SER 2 0.181 4.040 -3.331 20 HG SER 2 HG SER 2 -0.979 3.438 -1.462 21 H CYS 3 H CYS 3 3.302 2.935 -0.567 22 HA CYS 3 HA CYS 3 3.996 0.790 -2.512 23 1HB CYS 3 1HB CYS 3 5.607 2.078 -0.311 24 2HB CYS 3 2HB CYS 3 6.100 0.661 -1.247 25 H CYS 4 H CYS 4 3.603 -1.364 -1.767 26 HA CYS 4 HA CYS 4 2.409 -1.736 0.902 27 1HB CYS 4 1HB CYS 4 2.107 -3.064 -1.802 28 2HB CYS 4 2HB CYS 4 1.470 -3.735 -0.346 29 H ARG 5 H ARG 5 2.878 -3.487 2.124 30 HA ARG 5 HA ARG 5 5.606 -4.100 1.786 31 1HB ARG 5 1HB ARG 5 5.717 -5.046 3.885 32 2HB ARG 5 2HB ARG 5 4.902 -3.472 3.881 33 1HG ARG 5 1HG ARG 5 2.681 -4.714 4.008 34 2HG ARG 5 2HG ARG 5 3.607 -6.223 4.187 35 1HD ARG 5 1HD ARG 5 4.918 -5.145 6.052 36 2HD ARG 5 2HD ARG 5 3.872 -3.719 5.921 37 HE ARG 5 HE ARG 5 2.144 -5.897 6.230 38 1HH1 ARG 5 1HH1 ARG 5 4.690 -4.387 8.218 39 2HH1 ARG 5 2HH1 ARG 5 3.953 -4.880 9.724 40 1HH2 ARG 5 1HH2 ARG 5 1.231 -6.542 8.219 41 2HH2 ARG 5 2HH2 ARG 5 2.007 -6.114 9.725 42 H ASN 6 H ASN 6 3.143 -5.524 0.306 43 HA ASN 6 HA ASN 6 4.808 -6.963 -1.020 44 1HB ASN 6 1HB ASN 6 3.604 -9.390 -0.624 45 2HB ASN 6 2HB ASN 6 5.100 -8.914 0.154 46 1HD2 ASN 6 2HD2 ASN 6 1.767 -7.844 1.035 47 2HD2 ASN 6 1HD2 ASN 6 1.810 -8.544 2.637 48 H THR 7 H THR 7 3.828 -8.360 -2.594 49 HA THR 7 HA THR 7 2.002 -6.785 -4.201 50 HB THR 7 HB THR 7 3.118 -9.468 -4.521 51 HG1 THR 7 HG1 THR 7 3.770 -6.948 -5.627 52 1HG2 THR 7 1HG2 THR 7 2.394 -9.032 -6.933 53 2HG2 THR 7 2HG2 THR 7 1.047 -9.293 -5.798 54 3HG2 THR 7 3HG2 THR 7 1.469 -7.636 -6.304 55 H LEU 8 H LEU 8 1.763 -9.419 -1.918 56 HA LEU 8 HA LEU 8 -0.954 -10.206 -2.089 57 1HB LEU 8 1HB LEU 8 1.344 -10.659 -0.515 58 2HB LEU 8 2HB LEU 8 0.451 -9.759 0.571 59 HG LEU 8 HG LEU 8 -0.561 -12.340 -0.656 60 1HD1 LEU 8 1HD1 LEU 8 1.243 -12.600 1.039 61 2HD1 LEU 8 2HD1 LEU 8 0.327 -11.592 2.174 62 3HD1 LEU 8 3HD1 LEU 8 -0.307 -13.174 1.681 63 1HD2 LEU 8 1HD2 LEU 8 -1.864 -10.434 1.356 64 2HD2 LEU 8 2HD2 LEU 8 -2.474 -10.854 -0.258 65 3HD2 LEU 8 3HD2 LEU 8 -2.439 -12.080 1.014 66 H ALA 9 H ALA 9 0.804 -7.724 -0.482 67 HA ALA 9 HA ALA 9 -1.527 -6.757 1.072 68 1HB ALA 9 1HB ALA 9 -0.075 -4.829 1.681 69 2HB ALA 9 2HB ALA 9 0.469 -6.454 2.174 70 3HB ALA 9 3HB ALA 9 1.224 -5.625 0.780 71 H ARG 10 H ARG 10 0.285 -5.609 -1.633 72 HA ARG 10 HA ARG 10 -1.130 -3.480 -2.669 73 1HB ARG 10 1HB ARG 10 1.078 -4.275 -3.296 74 2HB ARG 10 2HB ARG 10 0.371 -5.826 -3.699 75 1HG ARG 10 1HG ARG 10 1.080 -4.562 -5.703 76 2HG ARG 10 2HG ARG 10 -0.621 -5.058 -5.699 77 1HD ARG 10 1HD ARG 10 -0.326 -2.779 -6.383 78 2HD ARG 10 2HD ARG 10 -1.314 -2.946 -4.882 79 HE ARG 10 HE ARG 10 1.326 -2.436 -4.081 80 1HH1 ARG 10 1HH1 ARG 10 -1.323 -0.637 -5.610 81 2HH1 ARG 10 2HH1 ARG 10 -0.820 0.891 -4.929 82 1HH2 ARG 10 1HH2 ARG 10 1.976 -0.483 -3.237 83 2HH2 ARG 10 2HH2 ARG 10 1.078 0.982 -3.572 84 H ASN 11 H ASN 11 -1.721 -6.918 -2.919 85 HA ASN 11 HA ASN 11 -3.972 -6.615 -4.796 86 1HB ASN 11 1HB ASN 11 -3.073 -9.024 -3.181 87 2HB ASN 11 2HB ASN 11 -4.477 -9.024 -4.248 88 1HD2 ASN 11 2HD2 ASN 11 -2.448 -10.845 -4.674 89 2HD2 ASN 11 1HD2 ASN 11 -1.606 -10.426 -6.149 90 H CYS 12 H CYS 12 -3.852 -7.396 -1.303 91 HA CYS 12 HA CYS 12 -6.432 -6.960 -0.477 92 1HB CYS 12 1HB CYS 12 -4.801 -7.834 1.009 93 2HB CYS 12 2HB CYS 12 -3.751 -6.446 0.817 94 H TYR 13 H TYR 13 -3.915 -4.591 -1.025 95 HA TYR 13 HA TYR 13 -5.429 -2.308 -0.205 96 1HB TYR 13 1HB TYR 13 -3.036 -2.273 -0.165 97 2HB TYR 13 2HB TYR 13 -2.932 -2.627 -1.880 98 HD1 TYR 13 HD1 TYR 13 -3.149 0.018 0.593 99 HD2 TYR 13 HD2 TYR 13 -3.394 -0.920 -3.609 100 HE1 TYR 13 HE1 TYR 13 -2.846 2.417 0.045 101 HE2 TYR 13 HE2 TYR 13 -3.098 1.484 -4.167 102 HH TYR 13 HH TYR 13 -2.855 3.632 -3.336 103 H ASN 14 H ASN 14 -4.879 -3.647 -3.447 104 HA ASN 14 HA ASN 14 -6.427 -1.668 -4.885 105 1HB ASN 14 1HB ASN 14 -5.560 -4.508 -5.621 106 2HB ASN 14 2HB ASN 14 -6.313 -3.354 -6.735 107 1HD2 ASN 14 2HD2 ASN 14 -3.616 -4.669 -6.870 108 2HD2 ASN 14 1HD2 ASN 14 -2.479 -3.347 -6.994 109 H ALA 15 H ALA 15 -7.039 -4.613 -3.182 110 HA ALA 15 HA ALA 15 -9.799 -4.968 -4.013 111 1HB ALA 15 1HB ALA 15 -8.459 -6.886 -3.233 112 2HB ALA 15 2HB ALA 15 -8.292 -6.110 -1.632 113 3HB ALA 15 3HB ALA 15 -9.889 -6.616 -2.200 114 H CYS 16 H CYS 16 -8.158 -3.408 -1.102 115 HA CYS 16 HA CYS 16 -10.682 -2.837 0.152 116 1HB CYS 16 1HB CYS 16 -8.964 -2.775 1.651 117 2HB CYS 16 2HB CYS 16 -7.794 -2.109 0.522 118 H ARG 17 H ARG 17 -8.706 -1.434 -2.387 119 HA ARG 17 HA ARG 17 -10.079 1.103 -2.513 120 1HB ARG 17 2HB ARG 17 -7.676 0.647 -3.316 121 2HB ARG 17 1HB ARG 17 -8.389 -0.240 -4.652 122 1HG ARG 17 1HG ARG 17 -7.921 1.792 -5.598 123 2HG ARG 17 2HG ARG 17 -9.628 2.015 -5.197 124 1HD ARG 17 1HD ARG 17 -7.205 2.988 -3.607 125 2HD ARG 17 2HD ARG 17 -8.228 3.998 -4.616 126 HE ARG 17 HE ARG 17 -8.891 2.750 -2.002 127 1HH1 ARG 17 1HH1 ARG 17 -10.017 4.934 -4.595 128 2HH1 ARG 17 2HH1 ARG 17 -11.454 5.389 -3.707 129 1HH2 ARG 17 1HH2 ARG 17 -10.768 3.330 -0.932 130 2HH2 ARG 17 2HH2 ARG 17 -11.873 4.495 -1.627 131 H PHE 18 H PHE 18 -10.507 -2.100 -3.981 132 HA PHE 18 HA PHE 18 -12.723 -1.492 -5.670 133 1HB PHE 18 1HB PHE 18 -11.358 -3.736 -5.338 134 2HB PHE 18 2HB PHE 18 -12.480 -4.090 -4.094 135 HD1 PHE 18 HD1 PHE 18 -14.921 -4.369 -4.508 136 HD2 PHE 18 HD2 PHE 18 -12.083 -3.825 -7.725 137 HE1 PHE 18 HE1 PHE 18 -16.596 -5.213 -6.133 138 HE2 PHE 18 HE2 PHE 18 -13.766 -4.672 -9.343 139 HZ PHE 18 HZ PHE 18 -16.020 -5.366 -8.554 140 H THR 19 H THR 19 -12.522 -2.744 -2.262 141 HA THR 19 HA THR 19 -15.249 -2.419 -1.688 142 HB THR 19 HB THR 19 -14.723 -3.071 0.431 143 HG1 THR 19 HG1 THR 19 -13.314 -1.554 1.063 144 1HG2 THR 19 1HG2 THR 19 -13.941 -5.105 0.014 145 2HG2 THR 19 2HG2 THR 19 -13.650 -4.562 -1.638 146 3HG2 THR 19 3HG2 THR 19 -12.357 -4.505 -0.415 147 H GLY 20 H GLY 20 -15.794 -1.238 0.518 148 1HA GLY 20 1HA GLY 20 -15.764 1.674 -0.030 149 2HA GLY 20 2HA GLY 20 -16.755 0.796 1.144 150 H GLY 21 H GLY 21 -13.339 0.175 0.806 151 1HA GLY 21 1HA GLY 21 -12.573 1.343 3.404 152 2HA GLY 21 2HA GLY 21 -11.734 0.081 2.486 153 H SER 22 H SER 22 -11.837 3.362 3.057 154 HA SER 22 HA SER 22 -11.048 4.683 0.782 155 1HB SER 22 2HB SER 22 -10.509 5.254 3.613 156 2HB SER 22 1HB SER 22 -10.464 6.417 2.292 157 HG SER 22 HG SER 22 -12.691 6.006 1.965 158 H GLN 23 H GLN 23 -9.040 5.754 0.988 159 HA GLN 23 HA GLN 23 -6.922 3.915 0.141 160 1HB GLN 23 1HB GLN 23 -6.884 6.955 0.218 161 2HB GLN 23 2HB GLN 23 -5.546 5.937 -0.344 162 1HG GLN 23 1HG GLN 23 -7.028 4.914 -2.027 163 2HG GLN 23 2HG GLN 23 -8.386 5.906 -1.473 164 1HE2 GLN 23 2HE2 GLN 23 -8.162 6.245 -3.986 165 2HE2 GLN 23 1HE2 GLN 23 -7.254 7.669 -4.454 166 HA PRO 24 HA PRO 24 -4.888 5.222 4.356 167 1HB PRO 24 1HB PRO 24 -7.622 5.821 5.666 168 2HB PRO 24 2HB PRO 24 -6.050 6.356 6.202 169 1HG PRO 24 1HG PRO 24 -7.648 8.036 4.787 170 2HG PRO 24 2HG PRO 24 -5.953 7.886 4.220 171 1HD PRO 24 1HD PRO 24 -8.381 6.289 3.302 172 2HD PRO 24 2HD PRO 24 -7.292 7.252 2.286 173 H THR 25 H THR 25 -8.157 4.056 4.563 174 HA THR 25 HA THR 25 -7.675 1.911 6.370 175 HB THR 25 HB THR 25 -9.663 2.262 4.257 176 HG1 THR 25 HG1 THR 25 -9.849 2.355 7.066 177 1HG2 THR 25 1HG2 THR 25 -10.923 0.302 5.397 178 2HG2 THR 25 2HG2 THR 25 -9.461 -0.195 4.550 179 3HG2 THR 25 3HG2 THR 25 -9.427 0.012 6.308 180 H CYS 26 H CYS 26 -7.187 2.028 2.927 181 HA CYS 26 HA CYS 26 -6.490 -0.784 2.700 182 1HB CYS 26 1HB CYS 26 -5.636 1.453 0.783 183 2HB CYS 26 2HB CYS 26 -5.726 -0.271 0.465 184 H GLY 27 H GLY 27 -4.512 2.132 2.809 185 1HA GLY 27 1HA GLY 27 -2.089 0.690 3.129 186 2HA GLY 27 2HA GLY 27 -2.298 2.407 3.522 187 H ILE 28 H ILE 28 -4.587 1.324 5.468 188 HA ILE 28 HA ILE 28 -2.793 0.627 7.649 189 HB ILE 28 HB ILE 28 -5.804 0.933 7.495 190 1HG1 ILE 28 1HG1 ILE 28 -3.848 2.622 9.152 191 2HG1 ILE 28 2HG1 ILE 28 -4.065 2.998 7.448 192 1HG2 ILE 28 1HG2 ILE 28 -5.480 -0.685 9.180 193 2HG2 ILE 28 2HG2 ILE 28 -4.096 0.194 9.857 194 3HG2 ILE 28 3HG2 ILE 28 -5.752 0.838 10.010 195 1HD1 ILE 28 1HD1 ILE 28 -6.317 2.935 9.501 196 2HD1 ILE 28 2HD1 ILE 28 -5.551 4.374 8.786 197 3HD1 ILE 28 3HD1 ILE 28 -6.492 3.271 7.767 198 H LEU 29 H LEU 29 -5.564 -0.901 6.129 199 HA LEU 29 HA LEU 29 -5.449 -3.103 7.974 200 1HB LEU 29 1HB LEU 29 -6.909 -2.953 5.292 201 2HB LEU 29 2HB LEU 29 -7.085 -4.287 6.439 202 HG LEU 29 HG LEU 29 -7.738 -1.400 6.989 203 1HD1 LEU 29 1HD1 LEU 29 -9.285 -2.460 5.338 204 2HD1 LEU 29 2HD1 LEU 29 -9.571 -3.800 6.459 205 3HD1 LEU 29 3HD1 LEU 29 -10.135 -2.176 6.869 206 1HD2 LEU 29 1HD2 LEU 29 -8.962 -2.324 9.020 207 2HD2 LEU 29 2HD2 LEU 29 -8.215 -3.900 8.684 208 3HD2 LEU 29 3HD2 LEU 29 -7.212 -2.497 9.120 209 H CYS 30 H CYS 30 -4.504 -2.474 4.736 210 HA CYS 30 HA CYS 30 -3.112 -5.074 4.333 211 1HB CYS 30 1HB CYS 30 -3.096 -2.719 2.439 212 2HB CYS 30 2HB CYS 30 -2.749 -4.393 2.116 213 H ASP 31 H ASP 31 -2.273 -2.215 5.982 214 HA ASP 31 HA ASP 31 -0.292 -1.329 6.625 215 1HB ASP 31 1HB ASP 31 0.789 -4.094 5.961 216 2HB ASP 31 2HB ASP 31 1.552 -2.899 7.010 217 HD2 ASP 31 HD2 ASP 31 -0.754 -3.351 9.658 218 H CYS 32 H CYS 32 -0.937 -0.547 4.157 219 HA CYS 32 HA CYS 32 1.714 -0.326 2.658 220 1HB CYS 32 1HB CYS 32 -0.904 0.633 1.488 221 2HB CYS 32 2HB CYS 32 0.632 0.437 0.743 222 H ILE 33 H ILE 33 2.200 1.989 1.803 223 HA ILE 33 HA ILE 33 1.507 3.993 3.932 224 HB ILE 33 HB ILE 33 3.951 4.586 3.911 225 1HG1 ILE 33 1HG1 ILE 33 4.373 1.911 2.529 226 2HG1 ILE 33 2HG1 ILE 33 4.346 3.431 1.625 227 1HG2 ILE 33 1HG2 ILE 33 2.930 3.203 5.688 228 2HG2 ILE 33 2HG2 ILE 33 3.389 1.741 4.799 229 3HG2 ILE 33 3HG2 ILE 33 4.632 2.841 5.429 230 1HD1 ILE 33 1HD1 ILE 33 6.257 2.840 3.918 231 2HD1 ILE 33 2HD1 ILE 33 6.620 2.659 2.185 232 3HD1 ILE 33 3HD1 ILE 33 6.256 4.259 2.873 233 H HIS 34 H HIS 34 3.051 6.033 3.014 234 HA HIS 34 HA HIS 34 2.618 6.329 0.166 235 1HB HIS 34 1HB HIS 34 0.628 7.449 1.210 236 2HB HIS 34 2HB HIS 34 1.707 8.449 2.183 237 HD1 HIS 34 HD1 HIS 34 -0.052 8.370 -1.033 238 HD2 HIS 34 HD2 HIS 34 3.441 10.175 0.504 239 HE1 HIS 34 HE1 HIS 34 0.592 10.262 -2.630 240 HE2 HIS 34 HE2 HIS 34 2.725 11.355 -1.712 241 H VAL 35 H VAL 35 4.517 6.735 -0.662 242 HA VAL 35 HA VAL 35 6.603 8.002 1.045 243 HB VAL 35 HB VAL 35 8.220 7.188 -0.364 244 1HG1 VAL 35 1HG1 VAL 35 6.695 4.893 0.670 245 2HG1 VAL 35 2HG1 VAL 35 8.443 5.007 0.352 246 3HG1 VAL 35 3HG1 VAL 35 7.749 6.024 1.617 247 1HG2 VAL 35 1HG2 VAL 35 7.320 6.729 -2.527 248 2HG2 VAL 35 2HG2 VAL 35 7.988 5.243 -1.858 249 3HG2 VAL 35 3HG2 VAL 35 6.227 5.480 -1.825 250 H THR 36 H THR 36 7.692 9.607 0.381 251 HA THR 36 HA THR 36 7.565 10.469 -2.438 252 HB THR 36 HB THR 36 8.221 12.740 -1.823 253 HG1 THR 36 HG1 THR 36 7.973 13.399 0.352 254 1HG2 THR 36 1HG2 THR 36 5.819 12.100 -2.202 255 2HG2 THR 36 2HG2 THR 36 5.613 11.894 -0.453 256 3HG2 THR 36 3HG2 THR 36 6.007 13.494 -1.110 257 H THR 37 H THR 37 8.725 8.285 -1.676 258 HA THR 37 HA THR 37 11.460 8.531 -0.983 259 HB THR 37 HB THR 37 10.207 6.089 -1.738 260 HG1 THR 37 HG1 THR 37 10.296 5.823 0.603 261 1HG2 THR 37 1HG2 THR 37 12.096 5.147 -0.293 262 2HG2 THR 37 2HG2 THR 37 12.513 5.641 -1.912 263 3HG2 THR 37 3HG2 THR 37 12.898 6.709 -0.535 264 H THR 38 H THR 38 12.666 7.334 -2.621 265 HA THR 38 HA THR 38 12.819 8.382 -5.340 266 HB THR 38 HB THR 38 14.625 6.627 -5.455 267 HG1 THR 38 HG1 THR 38 15.324 5.717 -3.512 268 1HG2 THR 38 1HG2 THR 38 15.153 8.979 -4.860 269 2HG2 THR 38 2HG2 THR 38 14.880 8.599 -3.144 270 3HG2 THR 38 3HG2 THR 38 16.228 7.846 -4.024 271 H THR 39 H THR 39 12.007 5.221 -3.769 272 HA THR 39 HA THR 39 10.385 4.138 -5.872 273 HB THR 39 HB THR 39 12.611 2.618 -4.809 274 HG1 THR 39 HG1 THR 39 13.044 4.374 -6.987 275 1HG2 THR 39 1HG2 THR 39 11.324 2.732 -7.548 276 2HG2 THR 39 2HG2 THR 39 12.607 1.584 -7.087 277 3HG2 THR 39 3HG2 THR 39 11.031 1.497 -6.293 278 H CYS 40 H CYS 40 9.821 2.022 -4.980 279 HA CYS 40 HA CYS 40 8.674 2.368 -2.427 280 1HB CYS 40 1HB CYS 40 8.617 0.045 -4.369 281 2HB CYS 40 2HB CYS 40 7.900 -0.099 -2.779 282 HA PRO 41 HA PRO 41 12.238 1.474 -0.138 283 1HB PRO 41 1HB PRO 41 11.281 1.669 2.407 284 2HB PRO 41 2HB PRO 41 11.325 3.031 1.266 285 1HG PRO 41 1HG PRO 41 8.983 1.183 1.812 286 2HG PRO 41 2HG PRO 41 9.004 2.971 1.856 287 1HD PRO 41 1HD PRO 41 8.187 1.756 -0.413 288 2HD PRO 41 2HD PRO 41 9.296 3.150 -0.475 289 H SER 42 H SER 42 13.078 0.355 1.696 290 HA SER 42 HA SER 42 13.205 -2.453 1.570 291 1HB SER 42 1HB SER 42 13.740 -0.459 3.813 292 2HB SER 42 2HB SER 42 14.236 -2.161 3.840 293 HG SER 42 HG SER 42 15.915 -0.795 3.112 294 H SER 43 H SER 43 11.017 -0.232 3.363 295 HA SER 43 HA SER 43 10.148 -2.384 5.190 296 1HB SER 43 1HB SER 43 10.188 -0.027 6.050 297 2HB SER 43 2HB SER 43 8.933 0.265 4.935 298 HG SER 43 HG SER 43 7.812 -1.517 6.036 299 H HIS 44 H HIS 44 9.287 -0.912 2.215 300 HA HIS 44 HA HIS 44 6.799 -2.582 2.000 301 1HB HIS 44 1HB HIS 44 6.926 0.326 1.212 302 2HB HIS 44 2HB HIS 44 5.578 -0.788 0.967 303 HD1 HIS 44 HD1 HIS 44 7.606 0.841 3.689 304 HD2 HIS 44 HD2 HIS 44 4.058 -1.323 3.157 305 HE1 HIS 44 HE1 HIS 44 6.688 0.501 5.992 306 HE2 HIS 44 HE2 HIS 44 4.383 -0.732 5.726 307 HA PRO 45 HA PRO 45 9.557 -2.994 -1.785 308 1HB PRO 45 1HB PRO 45 8.989 -5.643 -2.446 309 2HB PRO 45 2HB PRO 45 10.238 -5.097 -1.306 310 1HG PRO 45 1HG PRO 45 7.399 -5.936 -0.649 311 2HG PRO 45 2HG PRO 45 8.915 -6.527 0.096 312 1HD PRO 45 1HD PRO 45 7.546 -4.615 1.326 313 2HD PRO 45 2HD PRO 45 9.288 -4.383 1.148 314 H SER 46 H SER 46 5.981 -3.854 -1.669 315 HA SER 46 HA SER 46 5.906 -4.072 -4.587 316 1HB SER 46 1HB SER 46 4.714 -5.739 -3.372 317 2HB SER 46 2HB SER 46 3.908 -4.586 -2.353 318 HG SER 46 HG SER 46 2.928 -3.798 -4.335 319 HXT SER 46 HO OH 47 6.596 -1.890 -4.815 Start of MODEL 5 1 1H LYS 1 1H LYS 1 3.416 9.557 -3.366 2 2H LYS 1 2H LYS 1 3.335 9.522 -5.010 3 3H LYS 1 3H LYS 1 2.083 8.939 -4.110 4 HA LYS 1 HA LYS 1 3.328 7.189 -5.035 5 1HB LYS 1 1HB LYS 1 5.543 8.835 -4.499 6 2HB LYS 1 2HB LYS 1 5.721 7.535 -3.330 7 1HG LYS 1 1HG LYS 1 5.460 7.197 -6.341 8 2HG LYS 1 2HG LYS 1 6.944 7.116 -5.383 9 1HD LYS 1 1HD LYS 1 5.853 5.194 -4.077 10 2HD LYS 1 2HD LYS 1 4.587 5.187 -5.306 11 1HE LYS 1 1HE LYS 1 6.126 3.527 -6.026 12 2HE LYS 1 2HE LYS 1 6.444 4.919 -7.064 13 1HZ LYS 1 1HZ LYS 1 8.440 3.918 -6.242 14 2HZ LYS 1 2HZ LYS 1 8.308 5.451 -5.643 15 3HZ LYS 1 3HZ LYS 1 7.978 4.153 -4.678 16 H SER 2 H SER 2 2.811 5.309 -4.045 17 HA SER 2 HA SER 2 2.583 4.983 -1.086 18 1HB SER 2 1HB SER 2 0.270 4.821 -3.078 19 2HB SER 2 2HB SER 2 0.238 4.181 -1.423 20 HG SER 2 HG SER 2 0.671 6.297 -0.685 21 H CYS 3 H CYS 3 3.444 3.160 -0.574 22 HA CYS 3 HA CYS 3 3.895 1.088 -2.662 23 1HB CYS 3 1HB CYS 3 5.684 2.275 -0.536 24 2HB CYS 3 2HB CYS 3 6.067 0.793 -1.410 25 H CYS 4 H CYS 4 3.646 -1.145 -1.927 26 HA CYS 4 HA CYS 4 2.280 -1.428 0.679 27 1HB CYS 4 1HB CYS 4 2.090 -2.820 -2.003 28 2HB CYS 4 2HB CYS 4 1.450 -3.504 -0.566 29 H ARG 5 H ARG 5 2.533 -3.081 1.807 30 HA ARG 5 HA ARG 5 5.055 -3.830 2.449 31 1HB ARG 5 1HB ARG 5 3.277 -3.554 4.022 32 2HB ARG 5 2HB ARG 5 2.217 -4.658 3.138 33 1HG ARG 5 1HG ARG 5 2.744 -5.740 5.069 34 2HG ARG 5 2HG ARG 5 3.648 -6.546 3.788 35 1HD ARG 5 1HD ARG 5 5.188 -6.232 5.683 36 2HD ARG 5 2HD ARG 5 5.676 -5.078 4.421 37 HE ARG 5 HE ARG 5 3.813 -3.801 6.126 38 1HH1 ARG 5 1HH1 ARG 5 7.155 -5.028 6.320 39 2HH1 ARG 5 2HH1 ARG 5 7.626 -3.858 7.531 40 1HH2 ARG 5 1HH2 ARG 5 4.462 -2.294 7.686 41 2HH2 ARG 5 2HH2 ARG 5 6.099 -2.310 8.306 42 H ASN 6 H ASN 6 2.945 -5.330 0.179 43 HA ASN 6 HA ASN 6 4.800 -6.733 -1.057 44 1HB ASN 6 1HB ASN 6 3.604 -9.154 -0.613 45 2HB ASN 6 2HB ASN 6 5.111 -8.645 0.121 46 1HD2 ASN 6 2HD2 ASN 6 1.711 -7.749 0.974 47 2HD2 ASN 6 1HD2 ASN 6 1.808 -8.357 2.615 48 H THR 7 H THR 7 3.892 -8.178 -2.625 49 HA THR 7 HA THR 7 2.112 -6.623 -4.245 50 HB THR 7 HB THR 7 3.161 -9.340 -4.520 51 HG1 THR 7 HG1 THR 7 4.686 -7.653 -4.651 52 1HG2 THR 7 1HG2 THR 7 1.557 -7.535 -6.374 53 2HG2 THR 7 2HG2 THR 7 2.442 -8.977 -6.957 54 3HG2 THR 7 3HG2 THR 7 1.094 -9.155 -5.810 55 H LEU 8 H LEU 8 1.795 -9.246 -2.007 56 HA LEU 8 HA LEU 8 -0.922 -9.987 -2.195 57 1HB LEU 8 1HB LEU 8 1.372 -10.465 -0.604 58 2HB LEU 8 2HB LEU 8 0.479 -9.571 0.482 59 HG LEU 8 HG LEU 8 -0.529 -12.162 -0.720 60 1HD1 LEU 8 1HD1 LEU 8 -0.270 -12.952 1.623 61 2HD1 LEU 8 2HD1 LEU 8 1.277 -12.363 0.981 62 3HD1 LEU 8 3HD1 LEU 8 0.338 -11.359 2.099 63 1HD2 LEU 8 1HD2 LEU 8 -2.447 -10.673 -0.346 64 2HD2 LEU 8 2HD2 LEU 8 -2.401 -11.858 0.963 65 3HD2 LEU 8 3HD2 LEU 8 -1.831 -10.205 1.251 66 H ALA 9 H ALA 9 0.828 -7.523 -0.554 67 HA ALA 9 HA ALA 9 -1.464 -6.586 1.022 68 1HB ALA 9 1HB ALA 9 0.563 -6.213 1.998 69 2HB ALA 9 2HB ALA 9 1.147 -5.285 0.579 70 3HB ALA 9 3HB ALA 9 -0.156 -4.627 1.576 71 H ARG 10 H ARG 10 0.190 -5.497 -1.851 72 HA ARG 10 HA ARG 10 -1.382 -3.282 -2.659 73 1HB ARG 10 1HB ARG 10 0.729 -3.758 -3.498 74 2HB ARG 10 2HB ARG 10 0.266 -5.343 -4.093 75 1HG ARG 10 1HG ARG 10 -1.143 -4.517 -5.791 76 2HG ARG 10 2HG ARG 10 -1.261 -2.892 -5.081 77 1HD ARG 10 1HD ARG 10 1.333 -4.166 -5.887 78 2HD ARG 10 2HD ARG 10 0.325 -3.213 -6.998 79 HE ARG 10 HE ARG 10 1.174 -2.082 -4.342 80 1HH1 ARG 10 1HH1 ARG 10 1.178 -1.553 -7.857 81 2HH1 ARG 10 2HH1 ARG 10 1.662 0.118 -7.677 82 1HH2 ARG 10 1HH2 ARG 10 1.861 -0.014 -4.153 83 2HH2 ARG 10 2HH2 ARG 10 2.042 1.009 -5.563 84 H ASN 11 H ASN 11 -1.630 -6.702 -3.197 85 HA ASN 11 HA ASN 11 -4.033 -6.609 -4.853 86 1HB ASN 11 1HB ASN 11 -3.010 -8.932 -3.178 87 2HB ASN 11 2HB ASN 11 -4.377 -9.015 -4.287 88 1HD2 ASN 11 2HD2 ASN 11 -2.198 -10.712 -4.595 89 2HD2 ASN 11 1HD2 ASN 11 -1.376 -10.295 -6.084 90 H CYS 12 H CYS 12 -3.816 -7.346 -1.351 91 HA CYS 12 HA CYS 12 -6.411 -7.075 -0.497 92 1HB CYS 12 1HB CYS 12 -4.688 -7.853 0.955 93 2HB CYS 12 2HB CYS 12 -3.741 -6.391 0.760 94 H TYR 13 H TYR 13 -4.039 -4.564 -1.022 95 HA TYR 13 HA TYR 13 -5.668 -2.391 -0.159 96 1HB TYR 13 1HB TYR 13 -3.312 -2.156 -0.144 97 2HB TYR 13 2HB TYR 13 -3.172 -2.569 -1.837 98 HD1 TYR 13 HD1 TYR 13 -3.433 0.155 0.488 99 HD2 TYR 13 HD2 TYR 13 -3.768 -0.987 -3.654 100 HE1 TYR 13 HE1 TYR 13 -3.103 2.522 -0.186 101 HE2 TYR 13 HE2 TYR 13 -3.464 1.374 -4.337 102 HH TYR 13 HH TYR 13 -3.116 3.552 -3.632 103 H ASN 14 H ASN 14 -5.138 -3.637 -3.422 104 HA ASN 14 HA ASN 14 -6.816 -1.743 -4.814 105 1HB ASN 14 1HB ASN 14 -5.853 -4.536 -5.571 106 2HB ASN 14 2HB ASN 14 -6.700 -3.439 -6.658 107 1HD2 ASN 14 2HD2 ASN 14 -3.970 -4.622 -6.907 108 2HD2 ASN 14 1HD2 ASN 14 -2.891 -3.252 -7.088 109 H ALA 15 H ALA 15 -7.208 -4.781 -3.194 110 HA ALA 15 HA ALA 15 -9.971 -5.231 -3.886 111 1HB ALA 15 1HB ALA 15 -8.487 -7.075 -3.169 112 2HB ALA 15 2HB ALA 15 -8.345 -6.329 -1.558 113 3HB ALA 15 3HB ALA 15 -9.916 -6.920 -2.108 114 H CYS 16 H CYS 16 -8.363 -3.608 -1.001 115 HA CYS 16 HA CYS 16 -10.879 -3.243 0.333 116 1HB CYS 16 1HB CYS 16 -9.158 -3.083 1.813 117 2HB CYS 16 2HB CYS 16 -8.035 -2.366 0.670 118 H ARG 17 H ARG 17 -9.074 -1.658 -2.213 119 HA ARG 17 HA ARG 17 -10.558 0.831 -2.213 120 1HB ARG 17 2HB ARG 17 -8.199 0.624 -3.045 121 2HB ARG 17 1HB ARG 17 -8.793 -0.398 -4.349 122 1HG ARG 17 1HG ARG 17 -8.463 1.631 -5.361 123 2HG ARG 17 2HG ARG 17 -10.207 1.629 -5.105 124 1HD ARG 17 1HD ARG 17 -8.114 3.024 -3.357 125 2HD ARG 17 2HD ARG 17 -9.041 3.806 -4.631 126 HE ARG 17 HE ARG 17 -10.113 2.652 -2.085 127 1HH1 ARG 17 1HH1 ARG 17 -10.502 5.138 -4.627 128 2HH1 ARG 17 2HH1 ARG 17 -11.879 5.847 -3.818 129 1HH2 ARG 17 1HH2 ARG 17 -11.900 3.562 -1.143 130 2HH2 ARG 17 2HH2 ARG 17 -12.678 4.958 -1.857 131 H PHE 18 H PHE 18 -10.837 -2.341 -3.809 132 HA PHE 18 HA PHE 18 -13.117 -1.817 -5.431 133 1HB PHE 18 1HB PHE 18 -11.590 -3.974 -5.208 134 2HB PHE 18 2HB PHE 18 -12.674 -4.452 -3.965 135 HD1 PHE 18 HD1 PHE 18 -12.332 -3.978 -7.587 136 HD2 PHE 18 HD2 PHE 18 -15.087 -4.907 -4.384 137 HE1 PHE 18 HE1 PHE 18 -13.951 -4.880 -9.242 138 HE2 PHE 18 HE2 PHE 18 -16.697 -5.821 -6.043 139 HZ PHE 18 HZ PHE 18 -16.137 -5.809 -8.464 140 H THR 19 H THR 19 -12.789 -3.212 -2.087 141 HA THR 19 HA THR 19 -15.524 -3.134 -1.469 142 HB THR 19 HB THR 19 -14.887 -3.811 0.642 143 HG1 THR 19 HG1 THR 19 -12.896 -3.521 1.548 144 1HG2 THR 19 1HG2 THR 19 -14.080 -5.782 0.024 145 2HG2 THR 19 2HG2 THR 19 -13.686 -5.125 -1.555 146 3HG2 THR 19 3HG2 THR 19 -12.484 -5.101 -0.246 147 H GLY 20 H GLY 20 -16.087 -2.078 0.829 148 1HA GLY 20 1HA GLY 20 -16.225 0.861 0.435 149 2HA GLY 20 2HA GLY 20 -17.124 -0.117 1.604 150 H GLY 21 H GLY 21 -13.697 -0.568 1.107 151 1HA GLY 21 1HA GLY 21 -12.860 0.872 3.503 152 2HA GLY 21 2HA GLY 21 -11.926 -0.286 2.540 153 H SER 22 H SER 22 -11.796 2.588 3.111 154 HA SER 22 HA SER 22 -11.966 4.414 1.023 155 1HB SER 22 2HB SER 22 -10.153 4.482 3.307 156 2HB SER 22 1HB SER 22 -10.817 5.841 2.396 157 HG SER 22 HG SER 22 -12.264 4.062 4.035 158 H GLN 23 H GLN 23 -9.285 5.296 1.386 159 HA GLN 23 HA GLN 23 -7.570 3.444 -0.191 160 1HB GLN 23 1HB GLN 23 -8.147 5.260 -1.655 161 2HB GLN 23 2HB GLN 23 -7.599 6.477 -0.532 162 1HG GLN 23 1HG GLN 23 -5.837 4.305 -1.758 163 2HG GLN 23 2HG GLN 23 -6.005 5.937 -2.407 164 1HE2 GLN 23 2HE2 GLN 23 -5.759 7.706 -0.436 165 2HE2 GLN 23 1HE2 GLN 23 -4.256 7.491 0.441 166 HA PRO 24 HA PRO 24 -5.103 5.328 3.565 167 1HB PRO 24 1HB PRO 24 -7.683 6.117 5.059 168 2HB PRO 24 2HB PRO 24 -6.051 6.674 5.353 169 1HG PRO 24 1HG PRO 24 -7.753 8.223 3.908 170 2HG PRO 24 2HG PRO 24 -6.143 7.930 3.166 171 1HD PRO 24 1HD PRO 24 -8.683 6.324 2.822 172 2HD PRO 24 2HD PRO 24 -7.758 7.088 1.521 173 H THR 25 H THR 25 -8.313 4.195 4.262 174 HA THR 25 HA THR 25 -7.638 2.251 6.211 175 HB THR 25 HB THR 25 -9.774 2.349 4.209 176 HG1 THR 25 HG1 THR 25 -11.046 2.872 6.054 177 1HG2 THR 25 1HG2 THR 25 -10.949 0.517 5.635 178 2HG2 THR 25 2HG2 THR 25 -9.551 -0.054 4.737 179 3HG2 THR 25 3HG2 THR 25 -9.382 0.316 6.454 180 H CYS 26 H CYS 26 -7.393 2.048 2.744 181 HA CYS 26 HA CYS 26 -6.758 -0.811 2.696 182 1HB CYS 26 1HB CYS 26 -6.089 1.301 0.586 183 2HB CYS 26 2HB CYS 26 -6.130 -0.431 0.387 184 H GLY 27 H GLY 27 -4.805 2.093 2.405 185 1HA GLY 27 1HA GLY 27 -2.330 0.804 2.850 186 2HA GLY 27 2HA GLY 27 -2.639 2.515 3.199 187 H ILE 28 H ILE 28 -4.847 1.584 5.209 188 HA ILE 28 HA ILE 28 -3.036 0.957 7.373 189 HB ILE 28 HB ILE 28 -6.130 0.922 7.421 190 1HG1 ILE 28 1HG1 ILE 28 -5.895 3.196 7.109 191 2HG1 ILE 28 2HG1 ILE 28 -5.700 3.119 8.835 192 1HG2 ILE 28 1HG2 ILE 28 -5.832 1.135 9.872 193 2HG2 ILE 28 2HG2 ILE 28 -5.279 -0.386 9.198 194 3HG2 ILE 28 3HG2 ILE 28 -4.076 0.852 9.617 195 1HD1 ILE 28 1HD1 ILE 28 -3.211 3.054 8.483 196 2HD1 ILE 28 2HD1 ILE 28 -3.506 3.326 6.744 197 3HD1 ILE 28 3HD1 ILE 28 -4.020 4.547 7.913 198 H LEU 29 H LEU 29 -5.732 -0.788 6.073 199 HA LEU 29 HA LEU 29 -5.445 -2.997 7.942 200 1HB LEU 29 1HB LEU 29 -7.017 -2.924 5.330 201 2HB LEU 29 2HB LEU 29 -7.158 -4.181 6.554 202 HG LEU 29 HG LEU 29 -7.791 -1.259 6.966 203 1HD1 LEU 29 1HD2 LEU 29 -10.181 -1.989 6.954 204 2HD1 LEU 29 2HD2 LEU 29 -9.384 -2.390 5.416 205 3HD1 LEU 29 3HD2 LEU 29 -9.667 -3.658 6.628 206 1HD2 LEU 29 1HD1 LEU 29 -7.184 -2.242 9.116 207 2HD2 LEU 29 2HD1 LEU 29 -8.936 -2.035 9.071 208 3HD2 LEU 29 3HD1 LEU 29 -8.234 -3.644 8.816 209 H CYS 30 H CYS 30 -4.622 -2.357 4.669 210 HA CYS 30 HA CYS 30 -3.188 -4.940 4.314 211 1HB CYS 30 1HB CYS 30 -3.309 -2.664 2.331 212 2HB CYS 30 2HB CYS 30 -2.890 -4.333 2.057 213 H ASP 31 H ASP 31 -2.396 -1.992 5.843 214 HA ASP 31 HA ASP 31 -0.434 -1.063 6.435 215 1HB ASP 31 1HB ASP 31 0.715 -3.825 5.828 216 2HB ASP 31 2HB ASP 31 1.449 -2.591 6.839 217 HD2 ASP 31 HD2 ASP 31 0.084 -1.815 8.632 218 H CYS 32 H CYS 32 -1.127 -0.354 3.940 219 HA CYS 32 HA CYS 32 1.527 -0.107 2.453 220 1HB CYS 32 1HB CYS 32 -1.093 0.785 1.232 221 2HB CYS 32 2HB CYS 32 0.475 0.641 0.524 222 H ILE 33 H ILE 33 2.217 2.077 1.772 223 HA ILE 33 HA ILE 33 1.539 4.045 3.950 224 HB ILE 33 HB ILE 33 3.998 4.445 4.057 225 1HG1 ILE 33 1HG1 ILE 33 4.326 1.859 2.498 226 2HG1 ILE 33 2HG1 ILE 33 4.451 3.448 1.716 227 1HG2 ILE 33 1HG2 ILE 33 2.808 3.028 5.675 228 2HG2 ILE 33 2HG2 ILE 33 3.158 1.603 4.688 229 3HG2 ILE 33 3HG2 ILE 33 4.477 2.514 5.449 230 1HD1 ILE 33 1HD1 ILE 33 6.204 2.533 4.022 231 2HD1 ILE 33 2HD1 ILE 33 6.649 2.536 2.310 232 3HD1 ILE 33 3HD1 ILE 33 6.324 4.063 3.150 233 H HIS 34 H HIS 34 3.336 5.989 3.160 234 HA HIS 34 HA HIS 34 2.948 6.509 0.348 235 1HB HIS 34 1HB HIS 34 1.036 7.715 1.460 236 2HB HIS 34 2HB HIS 34 2.194 8.584 2.473 237 HD1 HIS 34 HD1 HIS 34 4.113 9.996 0.911 238 HD2 HIS 34 HD2 HIS 34 0.376 9.021 -0.802 239 HE1 HIS 34 HE1 HIS 34 3.790 11.498 -1.132 240 HE2 HIS 34 HE2 HIS 34 1.516 10.928 -2.169 241 H VAL 35 H VAL 35 4.855 6.858 -0.459 242 HA VAL 35 HA VAL 35 7.028 7.905 1.300 243 HB VAL 35 HB VAL 35 8.580 7.053 -0.170 244 1HG1 VAL 35 1HG1 VAL 35 6.932 4.818 0.818 245 2HG1 VAL 35 2HG1 VAL 35 8.671 4.835 0.441 246 3HG1 VAL 35 3HG1 VAL 35 8.083 5.843 1.770 247 1HG2 VAL 35 1HG2 VAL 35 8.205 5.202 -1.746 248 2HG2 VAL 35 2HG2 VAL 35 6.465 5.529 -1.668 249 3HG2 VAL 35 3HG2 VAL 35 7.612 6.753 -2.322 250 H THR 36 H THR 36 8.211 9.470 0.675 251 HA THR 36 HA THR 36 8.085 10.473 -2.094 252 HB THR 36 HB THR 36 8.890 12.666 -1.392 253 HG1 THR 36 HG1 THR 36 9.781 12.030 0.626 254 1HG2 THR 36 1HG2 THR 36 6.278 11.903 0.019 255 2HG2 THR 36 2HG2 THR 36 6.750 13.519 -0.536 256 3HG2 THR 36 3HG2 THR 36 6.455 12.222 -1.716 257 H THR 37 H THR 37 9.112 8.179 -1.443 258 HA THR 37 HA THR 37 11.863 8.249 -0.772 259 HB THR 37 HB THR 37 10.456 5.914 -1.604 260 HG1 THR 37 HG1 THR 37 10.629 5.545 0.738 261 1HG2 THR 37 1HG2 THR 37 12.303 4.770 -0.270 262 2HG2 THR 37 2HG2 THR 37 12.766 5.337 -1.845 263 3HG2 THR 37 3HG2 THR 37 13.210 6.292 -0.408 264 H THR 38 H THR 38 12.982 7.045 -2.450 265 HA THR 38 HA THR 38 13.137 8.174 -5.168 266 HB THR 38 HB THR 38 14.640 5.897 -4.080 267 HG1 THR 38 HG1 THR 38 15.027 7.813 -2.934 268 1HG2 THR 38 1HG2 THR 38 14.709 5.977 -6.562 269 2HG2 THR 38 2HG2 THR 38 15.187 7.685 -6.495 270 3HG2 THR 38 3HG2 THR 38 16.282 6.429 -5.887 271 H THR 39 H THR 39 12.177 5.004 -3.677 272 HA THR 39 HA THR 39 10.535 4.066 -5.833 273 HB THR 39 HB THR 39 12.620 2.381 -4.741 274 HG1 THR 39 HG1 THR 39 14.134 2.904 -6.388 275 1HG2 THR 39 1HG2 THR 39 11.009 1.383 -6.262 276 2HG2 THR 39 2HG2 THR 39 11.398 2.614 -7.498 277 3HG2 THR 39 3HG2 THR 39 12.598 1.378 -7.036 278 H CYS 40 H CYS 40 9.801 1.983 -4.991 279 HA CYS 40 HA CYS 40 8.673 2.248 -2.405 280 1HB CYS 40 1HB CYS 40 8.637 -0.064 -4.379 281 2HB CYS 40 2HB CYS 40 7.842 -0.150 -2.818 282 HA PRO 41 HA PRO 41 12.347 1.044 -0.267 283 1HB PRO 41 1HB PRO 41 11.500 1.330 2.299 284 2HB PRO 41 2HB PRO 41 11.600 2.701 1.175 285 1HG PRO 41 1HG PRO 41 9.142 1.022 1.779 286 2HG PRO 41 2HG PRO 41 9.283 2.804 1.859 287 1HD PRO 41 1HD PRO 41 8.305 1.681 -0.378 288 2HD PRO 41 2HD PRO 41 9.483 3.015 -0.480 289 H SER 42 H SER 42 13.096 -0.277 1.483 290 HA SER 42 HA SER 42 12.666 -3.089 1.260 291 1HB SER 42 1HB SER 42 13.823 -1.350 3.478 292 2HB SER 42 2HB SER 42 13.957 -3.119 3.397 293 HG SER 42 HG SER 42 15.067 -2.845 1.398 294 H SER 43 H SER 43 11.149 -0.518 3.277 295 HA SER 43 HA SER 43 10.043 -2.207 5.298 296 1HB SER 43 2HB SER 43 9.460 0.522 4.369 297 2HB SER 43 1HB SER 43 8.805 -0.197 5.830 298 HG SER 43 HG SER 43 10.967 -0.440 6.564 299 H HIS 44 H HIS 44 9.202 -1.124 2.150 300 HA HIS 44 HA HIS 44 6.536 -2.535 2.050 301 1HB HIS 44 1HB HIS 44 6.905 0.426 1.693 302 2HB HIS 44 2HB HIS 44 5.498 -0.490 1.166 303 HD1 HIS 44 HD1 HIS 44 7.281 0.505 4.399 304 HD2 HIS 44 HD2 HIS 44 3.794 -1.416 3.064 305 HE1 HIS 44 HE1 HIS 44 5.821 0.092 6.457 306 HE2 HIS 44 HE2 HIS 44 3.679 -1.073 5.657 307 HA PRO 45 HA PRO 45 9.475 -2.930 -1.545 308 1HB PRO 45 1HB PRO 45 9.065 -5.594 -2.139 309 2HB PRO 45 2HB PRO 45 10.144 -5.000 -0.848 310 1HG PRO 45 1HG PRO 45 7.254 -5.873 -0.556 311 2HG PRO 45 2HG PRO 45 8.659 -6.424 0.403 312 1HD PRO 45 1HD PRO 45 7.093 -4.482 1.352 313 2HD PRO 45 2HD PRO 45 8.861 -4.284 1.478 314 H SER 46 H SER 46 5.916 -3.747 -1.559 315 HA SER 46 HA SER 46 5.952 -3.948 -4.503 316 1HB SER 46 1HB SER 46 4.658 -5.549 -3.388 317 2HB SER 46 2HB SER 46 3.885 -4.369 -2.326 318 HG SER 46 HG SER 46 2.947 -3.485 -4.266 319 HXT SER 46 HO OH 47 5.689 -1.500 -2.172 Start of MODEL 6 1 1H LYS 1 1H LYS 1 2.843 9.378 -5.161 2 2H LYS 1 2H LYS 1 1.664 8.830 -4.138 3 3H LYS 1 3H LYS 1 3.081 9.413 -3.531 4 HA LYS 1 HA LYS 1 2.764 7.043 -5.173 5 1HB LYS 1 1HB LYS 1 4.998 8.555 -5.112 6 2HB LYS 1 2HB LYS 1 5.320 7.565 -3.700 7 1HG LYS 1 1HG LYS 1 4.843 6.615 -6.552 8 2HG LYS 1 2HG LYS 1 6.366 6.676 -5.671 9 1HD LYS 1 1HD LYS 1 5.210 5.024 -3.981 10 2HD LYS 1 2HD LYS 1 4.026 4.788 -5.277 11 1HE LYS 1 1HE LYS 1 5.687 3.050 -5.472 12 2HE LYS 1 2HE LYS 1 5.927 4.166 -6.834 13 1HZ LYS 1 1HZ LYS 1 7.726 5.142 -5.601 14 2HZ LYS 1 2HZ LYS 1 7.457 4.118 -4.332 15 3HZ LYS 1 3HZ LYS 1 7.953 3.522 -5.789 16 H SER 2 H SER 2 2.365 5.165 -4.149 17 HA SER 2 HA SER 2 2.353 4.892 -1.183 18 1HB SER 2 1HB SER 2 -0.005 4.404 -3.063 19 2HB SER 2 2HB SER 2 0.076 3.879 -1.378 20 HG SER 2 HG SER 2 -1.002 5.855 -1.584 21 H CYS 3 H CYS 3 3.193 3.014 -0.568 22 HA CYS 3 HA CYS 3 3.575 0.942 -2.644 23 1HB CYS 3 1HB CYS 3 5.627 2.316 -2.264 24 2HB CYS 3 2HB CYS 3 5.678 1.647 -0.619 25 H CYS 4 H CYS 4 3.593 -1.317 -1.794 26 HA CYS 4 HA CYS 4 2.366 -1.686 0.866 27 1HB CYS 4 1HB CYS 4 2.148 -3.070 -1.831 28 2HB CYS 4 2HB CYS 4 1.485 -3.712 -0.367 29 H ARG 5 H ARG 5 2.908 -3.396 2.104 30 HA ARG 5 HA ARG 5 5.612 -4.027 1.737 31 1HB ARG 5 1HB ARG 5 5.694 -5.006 3.875 32 2HB ARG 5 2HB ARG 5 4.934 -3.415 3.868 33 1HG ARG 5 1HG ARG 5 2.673 -4.555 4.000 34 2HG ARG 5 2HG ARG 5 3.528 -6.107 4.135 35 1HD ARG 5 1HD ARG 5 4.870 -5.110 6.043 36 2HD ARG 5 2HD ARG 5 3.850 -3.658 5.938 37 HE ARG 5 HE ARG 5 2.112 -5.856 6.171 38 1HH1 ARG 5 1HH1 ARG 5 4.565 -4.278 8.217 39 2HH1 ARG 5 2HH1 ARG 5 3.810 -4.784 9.704 40 1HH2 ARG 5 1HH2 ARG 5 1.158 -6.505 8.146 41 2HH2 ARG 5 2HH2 ARG 5 1.892 -6.052 9.672 42 H ASN 6 H ASN 6 3.093 -5.513 0.342 43 HA ASN 6 HA ASN 6 4.809 -6.991 -0.938 44 1HB ASN 6 1HB ASN 6 3.496 -9.373 -0.484 45 2HB ASN 6 2HB ASN 6 5.042 -8.939 0.210 46 1HD2 ASN 6 2HD2 ASN 6 1.710 -7.861 1.115 47 2HD2 ASN 6 1HD2 ASN 6 1.797 -8.457 2.760 48 H THR 7 H THR 7 3.832 -8.407 -2.498 49 HA THR 7 HA THR 7 2.039 -6.879 -4.188 50 HB THR 7 HB THR 7 3.102 -9.596 -4.379 51 HG1 THR 7 HG1 THR 7 4.662 -7.940 -4.487 52 1HG2 THR 7 1HG2 THR 7 2.432 -9.207 -6.826 53 2HG2 THR 7 2HG2 THR 7 1.061 -9.370 -5.708 54 3HG2 THR 7 3HG2 THR 7 1.562 -7.748 -6.250 55 H LEU 8 H LEU 8 1.761 -9.448 -1.827 56 HA LEU 8 HA LEU 8 -0.947 -10.225 -1.994 57 1HB LEU 8 1HB LEU 8 1.340 -10.617 -0.379 58 2HB LEU 8 2HB LEU 8 0.415 -9.703 0.665 59 HG LEU 8 HG LEU 8 -0.549 -12.331 -0.513 60 1HD1 LEU 8 1HD1 LEU 8 0.272 -11.518 2.322 61 2HD1 LEU 8 2HD1 LEU 8 -0.315 -13.117 1.829 62 3HD1 LEU 8 3HD1 LEU 8 1.234 -12.510 1.218 63 1HD2 LEU 8 1HD2 LEU 8 -1.895 -10.377 1.424 64 2HD2 LEU 8 2HD2 LEU 8 -2.485 -10.857 -0.175 65 3HD2 LEU 8 3HD2 LEU 8 -2.449 -12.039 1.142 66 H ALA 9 H ALA 9 0.797 -7.691 -0.449 67 HA ALA 9 HA ALA 9 -1.557 -6.660 1.033 68 1HB ALA 9 1HB ALA 9 0.432 -6.390 2.168 69 2HB ALA 9 2HB ALA 9 1.213 -5.582 0.782 70 3HB ALA 9 3HB ALA 9 -0.088 -4.760 1.647 71 H ARG 10 H ARG 10 0.289 -5.615 -1.695 72 HA ARG 10 HA ARG 10 -1.145 -3.505 -2.784 73 1HB ARG 10 1HB ARG 10 1.085 -4.188 -3.388 74 2HB ARG 10 2HB ARG 10 0.490 -5.814 -3.691 75 1HG ARG 10 1HG ARG 10 1.198 -4.593 -5.732 76 2HG ARG 10 2HG ARG 10 -0.434 -5.281 -5.762 77 1HD ARG 10 1HD ARG 10 -0.335 -3.018 -6.602 78 2HD ARG 10 2HD ARG 10 -1.418 -3.252 -5.191 79 HE ARG 10 HE ARG 10 -0.298 -1.746 -3.968 80 1HH1 ARG 10 1HH1 ARG 10 1.861 -2.565 -6.673 81 2HH1 ARG 10 2HH1 ARG 10 2.982 -1.273 -6.301 82 1HH2 ARG 10 1HH2 ARG 10 1.129 -0.076 -3.534 83 2HH2 ARG 10 2HH2 ARG 10 2.566 0.147 -4.506 84 H ASN 11 H ASN 11 -1.711 -6.966 -2.909 85 HA ASN 11 HA ASN 11 -3.932 -6.718 -4.831 86 1HB ASN 11 1HB ASN 11 -3.064 -9.072 -3.117 87 2HB ASN 11 2HB ASN 11 -4.448 -9.098 -4.212 88 1HD2 ASN 11 2HD2 ASN 11 -2.392 -10.927 -4.533 89 2HD2 ASN 11 1HD2 ASN 11 -1.537 -10.554 -6.019 90 H CYS 12 H CYS 12 -3.850 -7.374 -1.314 91 HA CYS 12 HA CYS 12 -6.442 -6.919 -0.535 92 1HB CYS 12 1HB CYS 12 -4.805 -7.774 0.980 93 2HB CYS 12 2HB CYS 12 -3.776 -6.364 0.776 94 H TYR 13 H TYR 13 -3.902 -4.564 -1.078 95 HA TYR 13 HA TYR 13 -5.427 -2.266 -0.339 96 1HB TYR 13 1HB TYR 13 -3.031 -2.203 -0.362 97 2HB TYR 13 2HB TYR 13 -2.972 -2.505 -2.092 98 HD1 TYR 13 HD1 TYR 13 -3.616 -0.729 -3.734 99 HD2 TYR 13 HD2 TYR 13 -3.436 0.048 0.506 100 HE1 TYR 13 HE1 TYR 13 -3.522 1.695 -4.189 101 HE2 TYR 13 HE2 TYR 13 -3.330 2.486 0.058 102 HH TYR 13 HH TYR 13 -3.194 4.135 -1.567 103 H ASN 14 H ASN 14 -4.826 -3.657 -3.549 104 HA ASN 14 HA ASN 14 -6.326 -1.758 -5.099 105 1HB ASN 14 1HB ASN 14 -5.569 -4.658 -5.659 106 2HB ASN 14 2HB ASN 14 -6.265 -3.554 -6.848 107 1HD2 ASN 14 2HD2 ASN 14 -3.659 -4.977 -6.934 108 2HD2 ASN 14 1HD2 ASN 14 -2.447 -3.731 -7.109 109 H ALA 15 H ALA 15 -7.017 -4.657 -3.342 110 HA ALA 15 HA ALA 15 -9.784 -4.941 -4.120 111 1HB ALA 15 1HB ALA 15 -8.268 -6.071 -1.726 112 2HB ALA 15 2HB ALA 15 -9.877 -6.561 -2.255 113 3HB ALA 15 3HB ALA 15 -8.466 -6.872 -3.305 114 H CYS 16 H CYS 16 -8.124 -3.349 -1.220 115 HA CYS 16 HA CYS 16 -10.699 -2.813 -0.023 116 1HB CYS 16 1HB CYS 16 -9.007 -2.893 1.514 117 2HB CYS 16 2HB CYS 16 -7.828 -2.097 0.479 118 H ARG 17 H ARG 17 -8.689 -1.377 -2.529 119 HA ARG 17 HA ARG 17 -10.007 1.206 -2.618 120 1HB ARG 17 1HB ARG 17 -8.003 -0.302 -4.346 121 2HB ARG 17 2HB ARG 17 -8.623 1.253 -4.800 122 1HG ARG 17 1HG ARG 17 -7.181 0.929 -2.170 123 2HG ARG 17 2HG ARG 17 -6.338 1.146 -3.697 124 1HD ARG 17 1HD ARG 17 -6.553 3.283 -2.610 125 2HD ARG 17 2HD ARG 17 -7.513 3.265 -4.103 126 HE ARG 17 HE ARG 17 -8.930 2.527 -1.642 127 1HH1 ARG 17 1HH1 ARG 17 -8.140 5.270 -3.775 128 2HH1 ARG 17 2HH1 ARG 17 -9.543 6.192 -3.286 129 1HH2 ARG 17 1HH2 ARG 17 -10.723 3.733 -1.035 130 2HH2 ARG 17 2HH2 ARG 17 -11.011 5.320 -1.716 131 H PHE 18 H PHE 18 -10.454 -2.037 -3.986 132 HA PHE 18 HA PHE 18 -12.607 -1.347 -5.772 133 1HB PHE 18 1HB PHE 18 -11.293 -3.631 -5.479 134 2HB PHE 18 2HB PHE 18 -12.441 -3.989 -4.249 135 HD1 PHE 18 HD1 PHE 18 -14.884 -4.203 -4.673 136 HD2 PHE 18 HD2 PHE 18 -12.012 -3.646 -7.865 137 HE1 PHE 18 HE1 PHE 18 -16.572 -4.967 -6.326 138 HE2 PHE 18 HE2 PHE 18 -13.707 -4.411 -9.515 139 HZ PHE 18 HZ PHE 18 -15.990 -5.064 -8.751 140 H THR 19 H THR 19 -12.494 -2.692 -2.403 141 HA THR 19 HA THR 19 -15.215 -2.358 -1.868 142 HB THR 19 HB THR 19 -14.733 -3.037 0.264 143 HG1 THR 19 HG1 THR 19 -12.772 -2.866 1.278 144 1HG2 THR 19 1HG2 THR 19 -13.925 -5.062 -0.162 145 2HG2 THR 19 2HG2 THR 19 -13.647 -4.511 -1.805 146 3HG2 THR 19 3HG2 THR 19 -12.343 -4.447 -0.597 147 H GLY 20 H GLY 20 -15.880 -1.227 0.304 148 1HA GLY 20 1HA GLY 20 -15.785 1.700 -0.112 149 2HA GLY 20 2HA GLY 20 -16.860 0.780 0.946 150 H GLY 21 H GLY 21 -13.434 0.163 0.792 151 1HA GLY 21 1HA GLY 21 -12.799 1.260 3.460 152 2HA GLY 21 2HA GLY 21 -11.921 -0.005 2.576 153 H SER 22 H SER 22 -11.996 3.271 3.186 154 HA SER 22 HA SER 22 -11.226 4.602 0.901 155 1HB SER 22 2HB SER 22 -10.702 5.169 3.740 156 2HB SER 22 1HB SER 22 -10.639 6.346 2.435 157 HG SER 22 HG SER 22 -12.623 6.432 3.557 158 H GLN 23 H GLN 23 -9.225 5.690 1.105 159 HA GLN 23 HA GLN 23 -7.150 3.849 0.239 160 1HB GLN 23 1HB GLN 23 -7.487 5.947 -0.956 161 2HB GLN 23 2HB GLN 23 -6.824 6.878 0.387 162 1HG GLN 23 1HG GLN 23 -4.670 5.728 0.198 163 2HG GLN 23 2HG GLN 23 -5.330 4.622 -1.011 164 1HE2 GLN 23 2HE2 GLN 23 -6.182 5.641 -3.092 165 2HE2 GLN 23 1HE2 GLN 23 -5.302 7.023 -3.711 166 HA PRO 24 HA PRO 24 -5.045 5.153 4.446 167 1HB PRO 24 1HB PRO 24 -7.776 5.726 5.777 168 2HB PRO 24 2HB PRO 24 -6.199 6.262 6.307 169 1HG PRO 24 1HG PRO 24 -7.810 7.947 4.919 170 2HG PRO 24 2HG PRO 24 -6.124 7.810 4.326 171 1HD PRO 24 1HD PRO 24 -8.552 6.210 3.440 172 2HD PRO 24 2HD PRO 24 -7.484 7.173 2.399 173 H THR 25 H THR 25 -8.307 3.962 4.665 174 HA THR 25 HA THR 25 -7.794 1.803 6.463 175 HB THR 25 HB THR 25 -9.805 2.167 4.369 176 HG1 THR 25 HG1 THR 25 -11.163 2.459 6.179 177 1HG2 THR 25 1HG2 THR 25 -11.039 0.169 5.462 178 2HG2 THR 25 2HG2 THR 25 -9.570 -0.296 4.600 179 3HG2 THR 25 3HG2 THR 25 -9.532 -0.130 6.360 180 H CYS 26 H CYS 26 -7.336 1.951 3.019 181 HA CYS 26 HA CYS 26 -6.611 -0.853 2.745 182 1HB CYS 26 1HB CYS 26 -5.781 1.386 0.846 183 2HB CYS 26 2HB CYS 26 -5.933 -0.336 0.518 184 H GLY 27 H GLY 27 -4.686 2.098 2.840 185 1HA GLY 27 1HA GLY 27 -2.199 0.782 3.117 186 2HA GLY 27 2HA GLY 27 -2.507 2.468 3.577 187 H ILE 28 H ILE 28 -4.695 1.245 5.502 188 HA ILE 28 HA ILE 28 -2.848 0.553 7.639 189 HB ILE 28 HB ILE 28 -5.864 0.827 7.547 190 1HG1 ILE 28 1HG1 ILE 28 -3.899 2.527 9.194 191 2HG1 ILE 28 2HG1 ILE 28 -4.151 2.916 7.498 192 1HG2 ILE 28 1HG2 ILE 28 -4.118 0.075 9.869 193 2HG2 ILE 28 2HG2 ILE 28 -5.778 0.717 10.058 194 3HG2 ILE 28 3HG2 ILE 28 -5.520 -0.798 9.204 195 1HD1 ILE 28 1HD1 ILE 28 -6.337 2.818 9.603 196 2HD1 ILE 28 2HD1 ILE 28 -5.633 4.270 8.846 197 3HD1 ILE 28 3HD1 ILE 28 -6.583 3.131 7.873 198 H LEU 29 H LEU 29 -5.622 -0.987 6.148 199 HA LEU 29 HA LEU 29 -5.474 -3.214 7.960 200 1HB LEU 29 1HB LEU 29 -6.965 -3.027 5.306 201 2HB LEU 29 2HB LEU 29 -7.118 -4.385 6.427 202 HG LEU 29 HG LEU 29 -7.788 -1.525 7.052 203 1HD1 LEU 29 1HD1 LEU 29 -9.348 -2.571 5.392 204 2HD1 LEU 29 2HD1 LEU 29 -9.591 -3.946 6.482 205 3HD1 LEU 29 3HD1 LEU 29 -10.187 -2.341 6.938 206 1HD2 LEU 29 1HD2 LEU 29 -8.227 -4.061 8.695 207 2HD2 LEU 29 2HD2 LEU 29 -7.237 -2.654 9.150 208 3HD2 LEU 29 3HD2 LEU 29 -8.991 -2.500 9.060 209 H CYS 30 H CYS 30 -4.597 -2.526 4.720 210 HA CYS 30 HA CYS 30 -3.190 -5.087 4.226 211 1HB CYS 30 1HB CYS 30 -3.150 -2.648 2.423 212 2HB CYS 30 2HB CYS 30 -2.800 -4.306 2.046 213 H ASP 31 H ASP 31 -2.359 -2.216 5.904 214 HA ASP 31 HA ASP 31 -0.400 -1.279 6.518 215 1HB ASP 31 1HB ASP 31 0.768 -4.015 5.938 216 2HB ASP 31 2HB ASP 31 1.482 -2.767 6.955 217 HD2 ASP 31 HD2 ASP 31 -0.722 -3.298 9.655 218 H CYS 32 H CYS 32 -1.077 -0.535 4.061 219 HA CYS 32 HA CYS 32 1.553 -0.301 2.551 220 1HB CYS 32 1HB CYS 32 -1.119 0.564 1.420 221 2HB CYS 32 2HB CYS 32 0.419 0.496 0.640 222 H ILE 33 H ILE 33 2.034 2.049 1.702 223 HA ILE 33 HA ILE 33 1.443 3.980 3.915 224 HB ILE 33 HB ILE 33 3.902 4.503 3.848 225 1HG1 ILE 33 1HG1 ILE 33 4.224 1.854 2.394 226 2HG1 ILE 33 2HG1 ILE 33 4.226 3.397 1.531 227 1HG2 ILE 33 1HG2 ILE 33 3.216 1.678 4.699 228 2HG2 ILE 33 2HG2 ILE 33 4.574 2.664 5.282 229 3HG2 ILE 33 3HG2 ILE 33 2.913 3.152 5.625 230 1HD1 ILE 33 1HD1 ILE 33 6.192 2.612 3.725 231 2HD1 ILE 33 2HD1 ILE 33 6.494 2.626 1.984 232 3HD1 ILE 33 3HD1 ILE 33 6.161 4.150 2.841 233 H HIS 34 H HIS 34 3.004 6.010 3.057 234 HA HIS 34 HA HIS 34 2.588 6.405 0.219 235 1HB HIS 34 1HB HIS 34 0.642 7.569 1.321 236 2HB HIS 34 2HB HIS 34 1.781 8.519 2.278 237 HD1 HIS 34 HD1 HIS 34 3.597 9.953 0.619 238 HD2 HIS 34 HD2 HIS 34 -0.120 8.735 -0.974 239 HE1 HIS 34 HE1 HIS 34 3.155 11.380 -1.456 240 HE2 HIS 34 HE2 HIS 34 0.895 10.660 -2.427 241 H VAL 35 H VAL 35 4.443 6.733 -0.626 242 HA VAL 35 HA VAL 35 6.612 7.906 1.038 243 HB VAL 35 HB VAL 35 8.154 7.131 -0.476 244 1HG1 VAL 35 1HG1 VAL 35 6.701 4.768 0.521 245 2HG1 VAL 35 2HG1 VAL 35 8.434 4.972 0.174 246 3HG1 VAL 35 3HG1 VAL 35 7.721 5.896 1.502 247 1HG2 VAL 35 1HG2 VAL 35 7.111 6.738 -2.590 248 2HG2 VAL 35 2HG2 VAL 35 7.879 5.257 -2.007 249 3HG2 VAL 35 3HG2 VAL 35 6.123 5.419 -1.860 250 H THR 36 H THR 36 7.661 9.525 0.391 251 HA THR 36 HA THR 36 7.425 10.568 -2.356 252 HB THR 36 HB THR 36 8.114 12.797 -1.613 253 HG1 THR 36 HG1 THR 36 7.668 11.816 1.013 254 1HG2 THR 36 1HG2 THR 36 5.931 13.493 -0.722 255 2HG2 THR 36 2HG2 THR 36 5.699 12.203 -1.918 256 3HG2 THR 36 3HG2 THR 36 5.578 11.845 -0.190 257 H THR 37 H THR 37 8.597 8.320 -1.749 258 HA THR 37 HA THR 37 11.342 8.553 -1.110 259 HB THR 37 HB THR 37 10.071 6.131 -1.890 260 HG1 THR 37 HG1 THR 37 10.298 5.795 0.440 261 1HG2 THR 37 1HG2 THR 37 12.820 6.687 -0.749 262 2HG2 THR 37 2HG2 THR 37 12.027 5.115 -0.589 263 3HG2 THR 37 3HG2 THR 37 12.411 5.709 -2.180 264 H THR 38 H THR 38 12.502 7.408 -2.804 265 HA THR 38 HA THR 38 12.515 8.514 -5.545 266 HB THR 38 HB THR 38 14.175 6.332 -4.496 267 HG1 THR 38 HG1 THR 38 14.709 9.103 -4.679 268 1HG2 THR 38 1HG2 THR 38 14.154 6.411 -6.979 269 2HG2 THR 38 2HG2 THR 38 14.545 8.140 -6.929 270 3HG2 THR 38 3HG2 THR 38 15.719 6.939 -6.361 271 H THR 39 H THR 39 11.815 5.313 -3.983 272 HA THR 39 HA THR 39 10.071 4.287 -6.012 273 HB THR 39 HB THR 39 12.346 2.730 -5.084 274 HG1 THR 39 HG1 THR 39 13.474 4.480 -5.932 275 1HG2 THR 39 1HG2 THR 39 12.192 1.703 -7.364 276 2HG2 THR 39 2HG2 THR 39 10.685 1.584 -6.451 277 3HG2 THR 39 3HG2 THR 39 10.850 2.828 -7.714 278 H CYS 40 H CYS 40 9.547 2.169 -5.144 279 HA CYS 40 HA CYS 40 8.397 2.116 -2.592 280 1HB CYS 40 1HB CYS 40 9.092 0.081 -4.734 281 2HB CYS 40 2HB CYS 40 8.717 -0.561 -3.148 282 HA PRO 41 HA PRO 41 12.308 1.631 -0.318 283 1HB PRO 41 1HB PRO 41 11.353 1.777 2.222 284 2HB PRO 41 2HB PRO 41 11.339 3.159 1.099 285 1HG PRO 41 1HG PRO 41 9.069 1.227 1.642 286 2HG PRO 41 2HG PRO 41 9.030 3.013 1.718 287 1HD PRO 41 1HD PRO 41 8.203 1.745 -0.515 288 2HD PRO 41 2HD PRO 41 9.212 3.205 -0.652 289 H SER 42 H SER 42 13.126 0.410 1.486 290 HA SER 42 HA SER 42 13.101 -2.433 1.199 291 1HB SER 42 1HB SER 42 13.943 -0.582 3.469 292 2HB SER 42 2HB SER 42 14.301 -2.322 3.393 293 HG SER 42 HG SER 42 16.034 -1.047 2.611 294 H SER 43 H SER 43 11.225 -0.085 3.206 295 HA SER 43 HA SER 43 10.337 -2.005 5.155 296 1HB SER 43 2HB SER 43 9.565 0.754 4.459 297 2HB SER 43 1HB SER 43 8.947 -0.108 5.855 298 HG SER 43 HG SER 43 10.731 1.232 6.382 299 H HIS 44 H HIS 44 9.358 -0.897 2.071 300 HA HIS 44 HA HIS 44 6.876 -2.572 2.079 301 1HB HIS 44 1HB HIS 44 6.915 0.387 1.488 302 2HB HIS 44 2HB HIS 44 5.633 -0.714 0.993 303 HD1 HIS 44 HD1 HIS 44 7.325 0.500 4.236 304 HD2 HIS 44 HD2 HIS 44 3.799 -1.342 2.865 305 HE1 HIS 44 HE1 HIS 44 5.784 0.229 6.254 306 HE2 HIS 44 HE2 HIS 44 3.629 -0.897 5.431 307 HA PRO 45 HA PRO 45 9.527 -2.861 -1.729 308 1HB PRO 45 1HB PRO 45 9.170 -5.539 -2.347 309 2HB PRO 45 2HB PRO 45 10.340 -4.899 -1.172 310 1HG PRO 45 1HG PRO 45 7.540 -5.928 -0.608 311 2HG PRO 45 2HG PRO 45 9.063 -6.408 0.197 312 1HD PRO 45 1HD PRO 45 7.527 -4.592 1.349 313 2HD PRO 45 2HD PRO 45 9.253 -4.251 1.264 314 H SER 46 H SER 46 5.974 -3.816 -1.648 315 HA SER 46 HA SER 46 6.031 -4.381 -4.514 316 1HB SER 46 1HB SER 46 4.746 -5.860 -3.240 317 2HB SER 46 2HB SER 46 3.972 -4.618 -2.302 318 HG SER 46 HG SER 46 3.723 -5.151 -5.098 319 HXT SER 46 HO OH 47 5.000 -1.313 -5.695 Start of MODEL 7 1 1H LYS 1 1H LYS 1 1.260 8.554 -4.212 2 2H LYS 1 2H LYS 1 2.579 9.251 -3.510 3 3H LYS 1 3H LYS 1 2.453 9.195 -5.158 4 HA LYS 1 HA LYS 1 2.558 6.871 -5.164 5 1HB LYS 1 1HB LYS 1 4.701 8.604 -4.809 6 2HB LYS 1 2HB LYS 1 4.999 7.411 -3.564 7 1HG LYS 1 1HG LYS 1 4.648 6.855 -6.526 8 2HG LYS 1 2HG LYS 1 6.159 6.890 -5.613 9 1HD LYS 1 1HD LYS 1 5.196 4.987 -4.166 10 2HD LYS 1 2HD LYS 1 3.889 4.875 -5.341 11 1HE LYS 1 1HE LYS 1 5.463 3.263 -6.066 12 2HE LYS 1 2HE LYS 1 5.688 4.620 -7.164 13 1HZ LYS 1 1HZ LYS 1 7.749 3.734 -6.376 14 2HZ LYS 1 2HZ LYS 1 7.575 5.286 -5.859 15 3HZ LYS 1 3HZ LYS 1 7.344 4.037 -4.810 16 H SER 2 H SER 2 2.209 4.966 -4.135 17 HA SER 2 HA SER 2 2.148 4.724 -1.165 18 1HB SER 2 1HB SER 2 -0.060 3.670 -1.284 19 2HB SER 2 2HB SER 2 -0.142 5.350 -1.832 20 HG SER 2 HG SER 2 -0.080 4.538 -3.978 21 H CYS 3 H CYS 3 3.055 2.917 -0.501 22 HA CYS 3 HA CYS 3 3.693 0.774 -2.469 23 1HB CYS 3 1HB CYS 3 5.430 2.176 -0.425 24 2HB CYS 3 2HB CYS 3 5.898 0.724 -1.316 25 H CYS 4 H CYS 4 3.573 -1.375 -1.669 26 HA CYS 4 HA CYS 4 2.398 -1.762 1.009 27 1HB CYS 4 1HB CYS 4 2.130 -3.108 -1.688 28 2HB CYS 4 2HB CYS 4 1.486 -3.773 -0.225 29 H ARG 5 H ARG 5 2.927 -3.492 2.238 30 HA ARG 5 HA ARG 5 5.650 -4.068 1.896 31 1HB ARG 5 1HB ARG 5 5.747 -5.073 3.997 32 2HB ARG 5 2HB ARG 5 4.956 -3.495 4.004 33 1HG ARG 5 1HG ARG 5 2.710 -4.692 4.094 34 2HG ARG 5 2HG ARG 5 3.616 -6.216 4.264 35 1HD ARG 5 1HD ARG 5 4.903 -5.127 6.173 36 2HD ARG 5 2HD ARG 5 3.835 -3.722 6.026 37 HE ARG 5 HE ARG 5 2.166 -5.968 6.293 38 1HH1 ARG 5 1HH1 ARG 5 4.575 -4.306 8.319 39 2HH1 ARG 5 2HH1 ARG 5 3.838 -4.827 9.819 40 1HH2 ARG 5 1HH2 ARG 5 1.231 -6.628 8.281 41 2HH2 ARG 5 2HH2 ARG 5 1.957 -6.143 9.799 42 H ASN 6 H ASN 6 3.165 -5.557 0.441 43 HA ASN 6 HA ASN 6 4.883 -6.954 -0.887 44 1HB ASN 6 1HB ASN 6 3.674 -9.395 -0.492 45 2HB ASN 6 2HB ASN 6 5.189 -8.919 0.258 46 1HD2 ASN 6 2HD2 ASN 6 1.828 -7.931 1.156 47 2HD2 ASN 6 1HD2 ASN 6 1.909 -8.592 2.774 48 H THR 7 H THR 7 3.926 -8.373 -2.457 49 HA THR 7 HA THR 7 2.098 -6.830 -4.090 50 HB THR 7 HB THR 7 3.235 -9.511 -4.375 51 HG1 THR 7 HG1 THR 7 3.884 -6.990 -5.484 52 1HG2 THR 7 1HG2 THR 7 1.182 -9.368 -5.671 53 2HG2 THR 7 2HG2 THR 7 1.578 -7.706 -6.177 54 3HG2 THR 7 3HG2 THR 7 2.522 -9.084 -6.808 55 H LEU 8 H LEU 8 1.871 -9.445 -1.790 56 HA LEU 8 HA LEU 8 -0.829 -10.277 -1.978 57 1HB LEU 8 1HB LEU 8 1.471 -10.679 -0.391 58 2HB LEU 8 2HB LEU 8 0.539 -9.804 0.688 59 HG LEU 8 HG LEU 8 -0.391 -12.425 -0.540 60 1HD1 LEU 8 1HD1 LEU 8 1.397 -12.619 1.173 61 2HD1 LEU 8 2HD1 LEU 8 0.432 -11.645 2.304 62 3HD1 LEU 8 3HD1 LEU 8 -0.148 -13.244 1.788 63 1HD2 LEU 8 1HD2 LEU 8 -2.285 -12.195 1.119 64 2HD2 LEU 8 2HD2 LEU 8 -1.756 -10.536 1.452 65 3HD2 LEU 8 3HD2 LEU 8 -2.345 -10.979 -0.165 66 H ALA 9 H ALA 9 0.881 -7.762 -0.372 67 HA ALA 9 HA ALA 9 -1.483 -6.811 1.150 68 1HB ALA 9 1HB ALA 9 -0.049 -4.898 1.809 69 2HB ALA 9 2HB ALA 9 0.516 -6.532 2.262 70 3HB ALA 9 3HB ALA 9 1.261 -5.662 0.892 71 H ARG 10 H ARG 10 0.343 -5.680 -1.552 72 HA ARG 10 HA ARG 10 -1.085 -3.550 -2.596 73 1HB ARG 10 1HB ARG 10 1.148 -4.292 -3.200 74 2HB ARG 10 2HB ARG 10 0.479 -5.860 -3.611 75 1HG ARG 10 1HG ARG 10 1.200 -4.516 -5.581 76 2HG ARG 10 2HG ARG 10 -0.454 -5.146 -5.620 77 1HD ARG 10 1HD ARG 10 -0.295 -2.857 -6.308 78 2HD ARG 10 2HD ARG 10 -1.345 -3.108 -4.868 79 HE ARG 10 HE ARG 10 1.140 -2.339 -3.873 80 1HH1 ARG 10 1HH1 ARG 10 -1.525 -0.835 -5.683 81 2HH1 ARG 10 2HH1 ARG 10 -1.209 0.749 -5.018 82 1HH2 ARG 10 1HH2 ARG 10 1.554 -0.289 -3.070 83 2HH2 ARG 10 2HH2 ARG 10 0.557 1.064 -3.547 84 H ASN 11 H ASN 11 -1.623 -7.003 -2.821 85 HA ASN 11 HA ASN 11 -3.850 -6.752 -4.728 86 1HB ASN 11 1HB ASN 11 -2.970 -9.128 -3.057 87 2HB ASN 11 2HB ASN 11 -4.356 -9.142 -4.149 88 1HD2 ASN 11 2HD2 ASN 11 -2.301 -10.962 -4.504 89 2HD2 ASN 11 1HD2 ASN 11 -1.448 -10.569 -5.983 90 H CYS 12 H CYS 12 -3.749 -7.407 -1.206 91 HA CYS 12 HA CYS 12 -6.371 -6.989 -0.466 92 1HB CYS 12 1HB CYS 12 -4.774 -7.869 1.075 93 2HB CYS 12 2HB CYS 12 -3.735 -6.464 0.923 94 H TYR 13 H TYR 13 -3.858 -4.607 -0.930 95 HA TYR 13 HA TYR 13 -5.447 -2.316 -0.223 96 1HB TYR 13 1HB TYR 13 -3.035 -2.258 -0.130 97 2HB TYR 13 2HB TYR 13 -2.901 -2.589 -1.852 98 HD1 TYR 13 HD1 TYR 13 -3.346 0.019 0.653 99 HD2 TYR 13 HD2 TYR 13 -3.506 -0.854 -3.569 100 HE1 TYR 13 HE1 TYR 13 -3.315 2.447 0.152 101 HE2 TYR 13 HE2 TYR 13 -3.485 1.564 -4.076 102 HH TYR 13 HH TYR 13 -3.389 3.718 -3.206 103 H ASN 14 H ASN 14 -4.743 -3.715 -3.380 104 HA ASN 14 HA ASN 14 -6.216 -1.806 -4.970 105 1HB ASN 14 1HB ASN 14 -5.338 -4.674 -5.542 106 2HB ASN 14 2HB ASN 14 -6.069 -3.592 -6.727 107 1HD2 ASN 14 2HD2 ASN 14 -3.457 -4.877 -6.919 108 2HD2 ASN 14 1HD2 ASN 14 -2.284 -3.586 -7.049 109 H ALA 15 H ALA 15 -6.876 -4.692 -3.175 110 HA ALA 15 HA ALA 15 -9.608 -5.059 -4.003 111 1HB ALA 15 1HB ALA 15 -8.202 -6.098 -1.524 112 2HB ALA 15 2HB ALA 15 -9.793 -6.573 -2.110 113 3HB ALA 15 3HB ALA 15 -8.350 -6.938 -3.083 114 H CYS 16 H CYS 16 -8.042 -3.396 -1.042 115 HA CYS 16 HA CYS 16 -10.657 -2.775 0.003 116 1HB CYS 16 1HB CYS 16 -9.054 -2.911 1.626 117 2HB CYS 16 2HB CYS 16 -7.798 -2.150 0.669 118 H ARG 17 H ARG 17 -8.661 -1.428 -2.521 119 HA ARG 17 HA ARG 17 -10.114 1.111 -2.671 120 1HB ARG 17 1HB ARG 17 -7.895 -0.229 -4.249 121 2HB ARG 17 2HB ARG 17 -8.565 1.320 -4.667 122 1HG ARG 17 1HG ARG 17 -7.271 0.914 -1.982 123 2HG ARG 17 2HG ARG 17 -6.371 1.301 -3.439 124 1HD ARG 17 1HD ARG 17 -6.788 3.332 -2.245 125 2HD ARG 17 2HD ARG 17 -7.652 3.349 -3.786 126 HE ARG 17 HE ARG 17 -9.172 2.405 -1.453 127 1HH1 ARG 17 1HH1 ARG 17 -8.532 5.227 -3.548 128 2HH1 ARG 17 2HH1 ARG 17 -10.007 6.028 -3.066 129 1HH2 ARG 17 1HH2 ARG 17 -11.015 3.521 -0.807 130 2HH2 ARG 17 2HH2 ARG 17 -11.405 5.075 -1.511 131 H PHE 18 H PHE 18 -10.316 -2.188 -3.944 132 HA PHE 18 HA PHE 18 -12.298 -1.674 -5.977 133 1HB PHE 18 1HB PHE 18 -11.020 -3.933 -5.399 134 2HB PHE 18 2HB PHE 18 -12.265 -4.175 -4.237 135 HD1 PHE 18 HD1 PHE 18 -14.632 -4.466 -4.785 136 HD2 PHE 18 HD2 PHE 18 -11.593 -4.117 -7.839 137 HE1 PHE 18 HE1 PHE 18 -16.209 -5.396 -6.458 138 HE2 PHE 18 HE2 PHE 18 -13.169 -5.058 -9.516 139 HZ PHE 18 HZ PHE 18 -15.486 -5.694 -8.830 140 H THR 19 H THR 19 -12.457 -2.801 -2.521 141 HA THR 19 HA THR 19 -15.173 -2.254 -2.054 142 HB THR 19 HB THR 19 -14.720 -2.679 0.128 143 HG1 THR 19 HG1 THR 19 -12.729 -2.521 1.103 144 1HG2 THR 19 1HG2 THR 19 -13.709 -4.762 0.108 145 2HG2 THR 19 2HG2 THR 19 -14.059 -4.524 -1.617 146 3HG2 THR 19 3HG2 THR 19 -12.437 -4.272 -0.979 147 H GLY 20 H GLY 20 -12.527 -0.031 -2.294 148 1HA GLY 20 1HA GLY 20 -12.511 2.214 -2.397 149 2HA GLY 20 2HA GLY 20 -14.280 2.219 -2.453 150 H GLY 21 H GLY 21 -13.089 0.467 0.258 151 1HA GLY 21 1HA GLY 21 -14.034 1.600 2.403 152 2HA GLY 21 2HA GLY 21 -12.360 1.020 2.392 153 H SER 22 H SER 22 -10.560 2.675 2.458 154 HA SER 22 HA SER 22 -10.866 5.050 1.134 155 1HB SER 22 2HB SER 22 -10.313 4.979 4.046 156 2HB SER 22 1HB SER 22 -9.947 6.257 2.941 157 HG SER 22 HG SER 22 -12.554 5.392 3.519 158 H GLN 23 H GLN 23 -8.632 6.049 1.284 159 HA GLN 23 HA GLN 23 -6.723 4.110 0.331 160 1HB GLN 23 1HB GLN 23 -6.239 7.077 0.811 161 2HB GLN 23 2HB GLN 23 -5.195 5.945 -0.038 162 1HG GLN 23 1HG GLN 23 -6.978 5.540 -1.706 163 2HG GLN 23 2HG GLN 23 -8.036 6.691 -0.882 164 1HE2 GLN 23 2HE2 GLN 23 -7.049 8.973 -0.586 165 2HE2 GLN 23 1HE2 GLN 23 -6.130 9.607 -1.938 166 HA PRO 24 HA PRO 24 -4.585 5.066 4.624 167 1HB PRO 24 1HB PRO 24 -7.213 5.767 6.071 168 2HB PRO 24 2HB PRO 24 -5.596 6.240 6.494 169 1HG PRO 24 1HG PRO 24 -7.231 7.990 5.219 170 2HG PRO 24 2HG PRO 24 -5.598 7.802 4.507 171 1HD PRO 24 1HD PRO 24 -8.079 6.177 3.862 172 2HD PRO 24 2HD PRO 24 -7.216 7.198 2.709 173 H THR 25 H THR 25 -7.910 4.133 4.812 174 HA THR 25 HA THR 25 -7.651 1.908 6.573 175 HB THR 25 HB THR 25 -9.559 2.503 4.437 176 HG1 THR 25 HG1 THR 25 -9.832 2.274 7.228 177 1HG2 THR 25 1HG2 THR 25 -10.945 0.487 5.255 178 2HG2 THR 25 2HG2 THR 25 -9.463 0.007 4.452 179 3HG2 THR 25 3HG2 THR 25 -9.517 0.013 6.210 180 H CYS 26 H CYS 26 -7.128 2.030 3.127 181 HA CYS 26 HA CYS 26 -6.572 -0.835 2.892 182 1HB CYS 26 1HB CYS 26 -5.725 1.357 0.950 183 2HB CYS 26 2HB CYS 26 -5.879 -0.372 0.642 184 H GLY 27 H GLY 27 -4.540 2.036 2.966 185 1HA GLY 27 1HA GLY 27 -2.108 0.623 3.258 186 2HA GLY 27 2HA GLY 27 -2.342 2.323 3.693 187 H ILE 28 H ILE 28 -4.592 1.106 5.618 188 HA ILE 28 HA ILE 28 -2.762 0.403 7.787 189 HB ILE 28 HB ILE 28 -5.766 0.820 7.665 190 1HG1 ILE 28 1HG1 ILE 28 -3.741 2.399 9.354 191 2HG1 ILE 28 2HG1 ILE 28 -3.921 2.815 7.655 192 1HG2 ILE 28 1HG2 ILE 28 -5.526 -0.811 9.331 193 2HG2 ILE 28 2HG2 ILE 28 -4.097 -0.010 10.016 194 3HG2 ILE 28 3HG2 ILE 28 -5.722 0.713 10.171 195 1HD1 ILE 28 1HD1 ILE 28 -6.160 2.855 9.710 196 2HD1 ILE 28 2HD1 ILE 28 -5.342 4.253 8.974 197 3HD1 ILE 28 3HD1 ILE 28 -6.349 3.185 7.977 198 H LEU 29 H LEU 29 -5.601 -0.989 6.287 199 HA LEU 29 HA LEU 29 -5.588 -3.253 8.038 200 1HB LEU 29 1HB LEU 29 -6.985 -2.951 5.341 201 2HB LEU 29 2HB LEU 29 -7.219 -4.323 6.422 202 HG LEU 29 HG LEU 29 -7.807 -1.452 7.102 203 1HD1 LEU 29 1HD1 LEU 29 -9.335 -2.377 5.351 204 2HD1 LEU 29 2HD1 LEU 29 -9.696 -3.763 6.395 205 3HD1 LEU 29 3HD1 LEU 29 -10.213 -2.137 6.875 206 1HD2 LEU 29 1HD2 LEU 29 -7.365 -2.671 9.175 207 2HD2 LEU 29 2HD2 LEU 29 -9.100 -2.418 9.040 208 3HD2 LEU 29 3HD2 LEU 29 -8.412 -4.008 8.648 209 H CYS 30 H CYS 30 -4.600 -2.551 4.830 210 HA CYS 30 HA CYS 30 -3.211 -5.149 4.394 211 1HB CYS 30 1HB CYS 30 -3.162 -2.767 2.528 212 2HB CYS 30 2HB CYS 30 -2.830 -4.440 2.189 213 H ASP 31 H ASP 31 -2.360 -2.277 6.040 214 HA ASP 31 HA ASP 31 -0.390 -1.397 6.692 215 1HB ASP 31 1HB ASP 31 0.750 -4.131 6.045 216 2HB ASP 31 2HB ASP 31 1.456 -2.920 7.110 217 HD2 ASP 31 HD2 ASP 31 0.119 -2.255 8.926 218 H CYS 32 H CYS 32 -1.034 -0.633 4.195 219 HA CYS 32 HA CYS 32 1.634 -0.398 2.740 220 1HB CYS 32 1HB CYS 32 -0.979 0.566 1.567 221 2HB CYS 32 2HB CYS 32 0.567 0.399 0.824 222 H ILE 33 H ILE 33 2.051 1.973 1.835 223 HA ILE 33 HA ILE 33 1.472 3.930 4.025 224 HB ILE 33 HB ILE 33 3.921 4.518 3.896 225 1HG1 ILE 33 1HG1 ILE 33 4.257 1.831 2.512 226 2HG1 ILE 33 2HG1 ILE 33 4.250 3.358 1.618 227 1HG2 ILE 33 1HG2 ILE 33 4.655 2.751 5.380 228 2HG2 ILE 33 2HG2 ILE 33 2.977 3.176 5.725 229 3HG2 ILE 33 3HG2 ILE 33 3.341 1.693 4.833 230 1HD1 ILE 33 1HD1 ILE 33 6.195 4.125 2.940 231 2HD1 ILE 33 2HD1 ILE 33 6.226 2.575 3.792 232 3HD1 ILE 33 3HD1 ILE 33 6.515 2.626 2.046 233 H HIS 34 H HIS 34 2.955 5.983 3.086 234 HA HIS 34 HA HIS 34 2.425 6.321 0.260 235 1HB HIS 34 1HB HIS 34 0.505 7.457 1.401 236 2HB HIS 34 2HB HIS 34 1.640 8.432 2.338 237 HD1 HIS 34 HD1 HIS 34 3.389 9.918 0.688 238 HD2 HIS 34 HD2 HIS 34 -0.304 8.620 -0.894 239 HE1 HIS 34 HE1 HIS 34 2.915 11.328 -1.393 240 HE2 HIS 34 HE2 HIS 34 0.659 10.568 -2.344 241 H VAL 35 H VAL 35 4.288 6.721 -0.640 242 HA VAL 35 HA VAL 35 6.468 7.943 0.994 243 HB VAL 35 HB VAL 35 8.007 7.141 -0.507 244 1HG1 VAL 35 1HG1 VAL 35 7.648 5.971 1.482 245 2HG1 VAL 35 2HG1 VAL 35 6.501 4.877 0.616 246 3HG1 VAL 35 3HG1 VAL 35 8.225 4.941 0.168 247 1HG2 VAL 35 1HG2 VAL 35 7.683 5.230 -2.016 248 2HG2 VAL 35 2HG2 VAL 35 5.927 5.460 -1.874 249 3HG2 VAL 35 3HG2 VAL 35 6.971 6.723 -2.623 250 H THR 36 H THR 36 7.543 9.548 0.293 251 HA THR 36 HA THR 36 7.255 10.483 -2.493 252 HB THR 36 HB THR 36 7.951 12.735 -1.865 253 HG1 THR 36 HG1 THR 36 7.590 11.862 0.813 254 1HG2 THR 36 1HG2 THR 36 5.523 12.124 -2.064 255 2HG2 THR 36 2HG2 THR 36 5.459 11.851 -0.318 256 3HG2 THR 36 3HG2 THR 36 5.798 13.475 -0.939 257 H THR 37 H THR 37 8.434 8.261 -1.832 258 HA THR 37 HA THR 37 11.195 8.482 -1.278 259 HB THR 37 HB THR 37 9.883 6.066 -2.032 260 HG1 THR 37 HG1 THR 37 10.129 5.729 0.289 261 1HG2 THR 37 1HG2 THR 37 11.841 5.044 -0.746 262 2HG2 THR 37 2HG2 THR 37 12.205 5.608 -2.351 263 3HG2 THR 37 3HG2 THR 37 12.653 6.605 -0.946 264 H THR 38 H THR 38 12.302 7.312 -2.992 265 HA THR 38 HA THR 38 12.262 8.388 -5.739 266 HB THR 38 HB THR 38 13.936 6.219 -4.678 267 HG1 THR 38 HG1 THR 38 15.501 7.881 -4.486 268 1HG2 THR 38 1HG2 THR 38 14.293 7.980 -7.148 269 2HG2 THR 38 2HG2 THR 38 15.468 6.787 -6.568 270 3HG2 THR 38 3HG2 THR 38 13.888 6.258 -7.167 271 H THR 39 H THR 39 11.574 5.192 -4.140 272 HA THR 39 HA THR 39 9.859 4.118 -6.172 273 HB THR 39 HB THR 39 12.118 2.588 -5.198 274 HG1 THR 39 HG1 THR 39 13.262 4.349 -6.027 275 1HG2 THR 39 1HG2 THR 39 11.997 1.534 -7.470 276 2HG2 THR 39 2HG2 THR 39 10.463 1.458 -6.588 277 3HG2 THR 39 3HG2 THR 39 10.689 2.680 -7.866 278 H CYS 40 H CYS 40 9.313 2.011 -5.248 279 HA CYS 40 HA CYS 40 8.343 2.325 -2.608 280 1HB CYS 40 1HB CYS 40 8.217 -0.039 -4.500 281 2HB CYS 40 2HB CYS 40 7.570 -0.124 -2.871 282 HA PRO 41 HA PRO 41 12.157 1.418 -0.657 283 1HB PRO 41 1HB PRO 41 11.431 1.717 1.951 284 2HB PRO 41 2HB PRO 41 11.378 3.058 0.788 285 1HG PRO 41 1HG PRO 41 9.077 1.244 1.580 286 2HG PRO 41 2HG PRO 41 9.113 3.036 1.591 287 1HD PRO 41 1HD PRO 41 8.080 1.780 -0.550 288 2HD PRO 41 2HD PRO 41 9.167 3.178 -0.747 289 H SER 42 H SER 42 13.120 0.184 1.043 290 HA SER 42 HA SER 42 12.853 -2.646 0.934 291 1HB SER 42 1HB SER 42 14.059 -0.774 3.008 292 2HB SER 42 2HB SER 42 14.295 -2.538 2.966 293 HG SER 42 HG SER 42 15.235 -2.262 0.881 294 H SER 43 H SER 43 11.305 -0.105 2.989 295 HA SER 43 HA SER 43 10.444 -1.840 5.088 296 1HB SER 43 2HB SER 43 9.671 0.859 4.201 297 2HB SER 43 1HB SER 43 9.114 0.122 5.690 298 HG SER 43 HG SER 43 11.315 -0.022 6.329 299 H HIS 44 H HIS 44 9.345 -0.924 1.969 300 HA HIS 44 HA HIS 44 6.841 -2.542 2.187 301 1HB HIS 44 1HB HIS 44 6.881 0.430 1.637 302 2HB HIS 44 2HB HIS 44 5.555 -0.633 1.183 303 HD1 HIS 44 HD1 HIS 44 7.349 0.551 4.352 304 HD2 HIS 44 HD2 HIS 44 3.838 -1.386 3.092 305 HE1 HIS 44 HE1 HIS 44 5.871 0.283 6.413 306 HE2 HIS 44 HE2 HIS 44 3.718 -0.910 5.668 307 HA PRO 45 HA PRO 45 9.491 -2.712 -1.671 308 1HB PRO 45 1HB PRO 45 9.243 -5.401 -2.314 309 2HB PRO 45 2HB PRO 45 10.397 -4.715 -1.146 310 1HG PRO 45 1HG PRO 45 7.653 -5.875 -0.557 311 2HG PRO 45 2HG PRO 45 9.208 -6.278 0.229 312 1HD PRO 45 1HD PRO 45 7.574 -4.546 1.388 313 2HD PRO 45 2HD PRO 45 9.290 -4.123 1.305 314 H SER 46 H SER 46 6.018 -3.792 -1.557 315 HA SER 46 HA SER 46 5.980 -4.156 -4.462 316 1HB SER 46 1HB SER 46 4.780 -5.761 -3.220 317 2HB SER 46 2HB SER 46 3.962 -4.593 -2.230 318 HG SER 46 HG SER 46 2.972 -3.871 -4.229 319 HXT SER 46 HO OH 47 6.492 -2.087 -5.086 Start of MODEL 8 1 1H LYS 1 1H LYS 1 2.299 8.982 -3.753 2 2H LYS 1 2H LYS 1 1.848 8.826 -5.334 3 3H LYS 1 3H LYS 1 0.912 8.179 -4.144 4 HA LYS 1 HA LYS 1 2.097 6.491 -5.230 5 1HB LYS 1 1HB LYS 1 3.944 8.136 -5.858 6 2HB LYS 1 2HB LYS 1 4.708 7.729 -4.326 7 1HG LYS 1 1HG LYS 1 3.912 5.682 -6.463 8 2HG LYS 1 2HG LYS 1 5.458 6.516 -6.435 9 1HD LYS 1 1HD LYS 1 5.096 5.453 -3.810 10 2HD LYS 1 2HD LYS 1 4.648 4.163 -4.917 11 1HE LYS 1 1HE LYS 1 7.261 5.766 -5.129 12 2HE LYS 1 2HE LYS 1 7.105 4.260 -4.235 13 1HZ LYS 1 1HZ LYS 1 6.410 3.193 -6.264 14 2HZ LYS 1 2HZ LYS 1 6.654 4.590 -7.111 15 3HZ LYS 1 3HZ LYS 1 7.921 3.822 -6.384 16 H SER 2 H SER 2 2.265 4.617 -4.152 17 HA SER 2 HA SER 2 2.249 4.530 -1.182 18 1HB SER 2 1HB SER 2 -0.023 3.518 -1.257 19 2HB SER 2 2HB SER 2 -0.049 5.194 -1.833 20 HG SER 2 HG SER 2 -1.229 3.773 -3.171 21 H CYS 3 H CYS 3 2.931 2.700 -0.378 22 HA CYS 3 HA CYS 3 3.693 0.533 -2.278 23 1HB CYS 3 1HB CYS 3 5.352 1.987 -0.218 24 2HB CYS 3 2HB CYS 3 5.873 0.611 -1.201 25 H CYS 4 H CYS 4 3.557 -1.585 -1.455 26 HA CYS 4 HA CYS 4 2.486 -2.003 1.264 27 1HB CYS 4 1HB CYS 4 2.205 -3.390 -1.410 28 2HB CYS 4 2HB CYS 4 1.536 -3.989 0.066 29 H ARG 5 H ARG 5 3.019 -3.726 2.510 30 HA ARG 5 HA ARG 5 5.679 -4.263 2.497 31 1HB ARG 5 1HB ARG 5 4.627 -6.692 3.638 32 2HB ARG 5 2HB ARG 5 5.471 -5.380 4.389 33 1HG ARG 5 1HG ARG 5 2.494 -5.214 3.810 34 2HG ARG 5 2HG ARG 5 3.090 -6.166 5.171 35 1HD ARG 5 1HD ARG 5 3.883 -3.257 4.748 36 2HD ARG 5 2HD ARG 5 2.555 -3.795 5.774 37 HE ARG 5 HE ARG 5 5.008 -5.119 6.453 38 1HH1 ARG 5 1HH1 ARG 5 3.191 -2.089 7.005 39 2HH1 ARG 5 2HH1 ARG 5 4.011 -1.767 8.516 40 1HH2 ARG 5 1HH2 ARG 5 6.048 -4.634 8.409 41 2HH2 ARG 5 2HH2 ARG 5 5.630 -3.193 9.301 42 H ASN 6 H ASN 6 3.167 -5.813 0.522 43 HA ASN 6 HA ASN 6 4.885 -7.188 -0.942 44 1HB ASN 6 1HB ASN 6 4.175 -9.562 -0.471 45 2HB ASN 6 2HB ASN 6 5.084 -8.855 0.863 46 1HD2 ASN 6 2HD2 ASN 6 3.685 -11.077 1.389 47 2HD2 ASN 6 1HD2 ASN 6 2.293 -10.695 2.388 48 H THR 7 H THR 7 3.880 -8.624 -2.397 49 HA THR 7 HA THR 7 2.097 -7.058 -4.033 50 HB THR 7 HB THR 7 3.126 -9.791 -4.268 51 HG1 THR 7 HG1 THR 7 4.513 -8.742 -5.775 52 1HG2 THR 7 1HG2 THR 7 2.470 -9.361 -6.696 53 2HG2 THR 7 2HG2 THR 7 1.109 -9.569 -5.564 54 3HG2 THR 7 3HG2 THR 7 1.574 -7.930 -6.088 55 H LEU 8 H LEU 8 1.679 -9.525 -1.606 56 HA LEU 8 HA LEU 8 -1.004 -10.362 -1.919 57 1HB LEU 8 2HB LEU 8 1.267 -10.968 -0.488 58 2HB LEU 8 1HB LEU 8 0.535 -9.953 0.543 59 HG LEU 8 HG LEU 8 -0.752 -12.523 -0.460 60 1HD1 LEU 8 1HD2 LEU 8 -0.423 -13.336 1.846 61 2HD1 LEU 8 2HD2 LEU 8 1.121 -12.853 1.126 62 3HD1 LEU 8 3HD2 LEU 8 0.322 -11.793 2.302 63 1HD2 LEU 8 1HD1 LEU 8 -2.548 -10.930 -0.013 64 2HD2 LEU 8 2HD1 LEU 8 -2.506 -12.116 1.292 65 3HD2 LEU 8 3HD1 LEU 8 -1.825 -10.492 1.552 66 H ALA 9 H ALA 9 0.842 -7.959 -0.295 67 HA ALA 9 HA ALA 9 -1.492 -6.873 1.218 68 1HB ALA 9 1HB ALA 9 0.068 -4.969 1.826 69 2HB ALA 9 2HB ALA 9 0.491 -6.608 2.384 70 3HB ALA 9 3HB ALA 9 1.326 -5.893 0.990 71 H ARG 10 H ARG 10 0.366 -5.830 -1.496 72 HA ARG 10 HA ARG 10 -0.986 -3.637 -2.526 73 1HB ARG 10 1HB ARG 10 1.212 -4.349 -3.112 74 2HB ARG 10 2HB ARG 10 0.596 -5.949 -3.480 75 1HG ARG 10 1HG ARG 10 1.276 -4.728 -5.517 76 2HG ARG 10 2HG ARG 10 -0.393 -5.305 -5.519 77 1HD ARG 10 1HD ARG 10 -0.141 -3.034 -6.287 78 2HD ARG 10 2HD ARG 10 -1.212 -3.220 -4.850 79 HE ARG 10 HE ARG 10 1.327 -2.511 -3.894 80 1HH1 ARG 10 1HH1 ARG 10 -1.328 -0.959 -5.692 81 2HH1 ARG 10 2HH1 ARG 10 -1.040 0.598 -4.939 82 1HH2 ARG 10 1HH2 ARG 10 1.641 -0.522 -2.932 83 2HH2 ARG 10 2HH2 ARG 10 0.660 0.851 -3.387 84 H ASN 11 H ASN 11 -1.630 -7.072 -2.753 85 HA ASN 11 HA ASN 11 -3.822 -6.770 -4.708 86 1HB ASN 11 1HB ASN 11 -3.025 -9.146 -2.991 87 2HB ASN 11 2HB ASN 11 -4.418 -9.146 -4.068 88 1HD2 ASN 11 2HD2 ASN 11 -2.413 -11.026 -4.401 89 2HD2 ASN 11 1HD2 ASN 11 -1.579 -10.692 -5.904 90 H CYS 12 H CYS 12 -3.829 -7.450 -1.196 91 HA CYS 12 HA CYS 12 -6.422 -6.914 -0.466 92 1HB CYS 12 1HB CYS 12 -4.829 -7.835 1.065 93 2HB CYS 12 2HB CYS 12 -3.780 -6.436 0.925 94 H TYR 13 H TYR 13 -3.782 -4.639 -0.854 95 HA TYR 13 HA TYR 13 -5.274 -2.297 -0.216 96 1HB TYR 13 1HB TYR 13 -2.874 -2.288 -0.171 97 2HB TYR 13 2HB TYR 13 -2.771 -2.653 -1.885 98 HD1 TYR 13 HD1 TYR 13 -3.175 0.019 0.591 99 HD2 TYR 13 HD2 TYR 13 -3.277 -0.948 -3.612 100 HE1 TYR 13 HE1 TYR 13 -3.057 2.439 0.030 101 HE2 TYR 13 HE2 TYR 13 -3.140 1.461 -4.181 102 HH TYR 13 HH TYR 13 -3.050 3.623 -3.361 103 H ASN 14 H ASN 14 -4.622 -3.705 -3.410 104 HA ASN 14 HA ASN 14 -6.010 -1.741 -4.983 105 1HB ASN 14 1HB ASN 14 -5.296 -4.645 -5.576 106 2HB ASN 14 2HB ASN 14 -5.935 -3.501 -6.765 107 1HD2 ASN 14 2HD2 ASN 14 -3.384 -4.967 -6.857 108 2HD2 ASN 14 1HD2 ASN 14 -2.142 -3.741 -6.978 109 H ALA 15 H ALA 15 -6.860 -4.610 -3.259 110 HA ALA 15 HA ALA 15 -9.596 -4.819 -4.172 111 1HB ALA 15 1HB ALA 15 -8.364 -6.803 -3.324 112 2HB ALA 15 2HB ALA 15 -8.211 -6.020 -1.734 113 3HB ALA 15 3HB ALA 15 -9.811 -6.462 -2.336 114 H CYS 16 H CYS 16 -8.002 -3.301 -1.208 115 HA CYS 16 HA CYS 16 -10.584 -2.666 -0.093 116 1HB CYS 16 1HB CYS 16 -8.942 -2.779 1.492 117 2HB CYS 16 2HB CYS 16 -7.699 -2.040 0.486 118 H ARG 17 H ARG 17 -8.426 -1.300 -2.526 119 HA ARG 17 HA ARG 17 -9.649 1.322 -2.687 120 1HB ARG 17 1HB ARG 17 -7.691 -0.296 -4.354 121 2HB ARG 17 2HB ARG 17 -8.232 1.278 -4.848 122 1HG ARG 17 1HG ARG 17 -6.854 0.933 -2.178 123 2HG ARG 17 2HG ARG 17 -5.965 1.071 -3.688 124 1HD ARG 17 1HD ARG 17 -6.088 3.242 -2.666 125 2HD ARG 17 2HD ARG 17 -7.025 3.243 -4.161 126 HE ARG 17 HE ARG 17 -8.542 2.629 -1.734 127 1HH1 ARG 17 1HH1 ARG 17 -7.448 5.312 -3.814 128 2HH1 ARG 17 2HH1 ARG 17 -8.791 6.337 -3.373 129 1HH2 ARG 17 1HH2 ARG 17 -10.275 3.981 -1.201 130 2HH2 ARG 17 2HH2 ARG 17 -10.382 5.591 -1.874 131 H PHE 18 H PHE 18 -10.154 -1.905 -4.083 132 HA PHE 18 HA PHE 18 -12.220 -1.167 -5.931 133 1HB PHE 18 1HB PHE 18 -11.013 -3.494 -5.565 134 2HB PHE 18 2HB PHE 18 -12.214 -3.786 -4.377 135 HD1 PHE 18 HD1 PHE 18 -14.633 -3.927 -4.870 136 HD2 PHE 18 HD2 PHE 18 -11.674 -3.479 -7.986 137 HE1 PHE 18 HE1 PHE 18 -16.300 -4.649 -6.561 138 HE2 PHE 18 HE2 PHE 18 -13.341 -4.223 -9.670 139 HZ PHE 18 HZ PHE 18 -15.654 -4.808 -8.964 140 H THR 19 H THR 19 -12.284 -2.474 -2.539 141 HA THR 19 HA THR 19 -15.017 -2.050 -2.109 142 HB THR 19 HB THR 19 -14.638 -2.733 0.030 143 HG1 THR 19 HG1 THR 19 -12.183 -1.527 -0.095 144 1HG2 THR 19 1HG2 THR 19 -13.874 -4.775 -0.332 145 2HG2 THR 19 2HG2 THR 19 -13.487 -4.259 -1.973 146 3HG2 THR 19 3HG2 THR 19 -12.255 -4.214 -0.691 147 H GLY 20 H GLY 20 -15.688 -0.871 0.040 148 1HA GLY 20 1HA GLY 20 -15.507 2.047 -0.425 149 2HA GLY 20 2HA GLY 20 -16.621 1.183 0.639 150 H GLY 21 H GLY 21 -13.215 0.449 0.561 151 1HA GLY 21 1HA GLY 21 -12.605 1.555 3.231 152 2HA GLY 21 2HA GLY 21 -11.750 0.259 2.373 153 H SER 22 H SER 22 -11.767 3.547 2.947 154 HA SER 22 HA SER 22 -10.839 4.837 0.708 155 1HB SER 22 2HB SER 22 -10.419 5.382 3.568 156 2HB SER 22 1HB SER 22 -10.252 6.555 2.267 157 HG SER 22 HG SER 22 -12.273 6.719 3.297 158 H GLN 23 H GLN 23 -8.805 5.871 1.024 159 HA GLN 23 HA GLN 23 -6.757 3.975 0.220 160 1HB GLN 23 1HB GLN 23 -6.963 6.149 -0.936 161 2HB GLN 23 2HB GLN 23 -6.284 6.973 0.464 162 1HG GLN 23 1HG GLN 23 -4.209 5.624 0.268 163 2HG GLN 23 2HG GLN 23 -4.932 4.718 -1.062 164 1HE2 GLN 23 2HE2 GLN 23 -3.934 8.042 -0.074 165 2HE2 GLN 23 1HE2 GLN 23 -3.555 8.588 -1.696 166 HA PRO 24 HA PRO 24 -4.804 5.121 4.551 167 1HB PRO 24 1HB PRO 24 -7.574 5.793 5.762 168 2HB PRO 24 2HB PRO 24 -5.997 6.266 6.361 169 1HG PRO 24 1HG PRO 24 -7.479 8.022 4.927 170 2HG PRO 24 2HG PRO 24 -5.774 7.823 4.405 171 1HD PRO 24 1HD PRO 24 -8.222 6.327 3.387 172 2HD PRO 24 2HD PRO 24 -7.073 7.277 2.428 173 H THR 25 H THR 25 -8.123 4.076 4.600 174 HA THR 25 HA THR 25 -7.791 1.909 6.417 175 HB THR 25 HB THR 25 -9.678 2.344 4.225 176 HG1 THR 25 HG1 THR 25 -9.852 3.663 6.056 177 1HG2 THR 25 1HG2 THR 25 -11.078 0.443 5.291 178 2HG2 THR 25 2HG2 THR 25 -9.601 -0.122 4.509 179 3HG2 THR 25 3HG2 THR 25 -9.638 0.082 6.266 180 H CYS 26 H CYS 26 -7.156 2.029 2.998 181 HA CYS 26 HA CYS 26 -6.505 -0.805 2.761 182 1HB CYS 26 1HB CYS 26 -5.556 1.402 0.887 183 2HB CYS 26 2HB CYS 26 -5.719 -0.322 0.574 184 H GLY 27 H GLY 27 -4.501 2.094 2.895 185 1HA GLY 27 1HA GLY 27 -2.087 0.675 3.303 186 2HA GLY 27 2HA GLY 27 -2.318 2.392 3.667 187 H ILE 28 H ILE 28 -4.638 1.177 5.545 188 HA ILE 28 HA ILE 28 -2.876 0.481 7.765 189 HB ILE 28 HB ILE 28 -5.869 0.917 7.569 190 1HG1 ILE 28 1HG1 ILE 28 -3.874 2.561 9.240 191 2HG1 ILE 28 2HG1 ILE 28 -4.049 2.918 7.528 192 1HG2 ILE 28 1HG2 ILE 28 -5.914 0.885 10.071 193 2HG2 ILE 28 2HG2 ILE 28 -5.656 -0.668 9.296 194 3HG2 ILE 28 3HG2 ILE 28 -4.267 0.185 10.007 195 1HD1 ILE 28 1HD1 ILE 28 -6.291 3.000 9.575 196 2HD1 ILE 28 2HD1 ILE 28 -5.497 4.380 8.784 197 3HD1 ILE 28 3HD1 ILE 28 -6.484 3.255 7.825 198 H LEU 29 H LEU 29 -5.685 -0.914 6.200 199 HA LEU 29 HA LEU 29 -5.691 -3.150 8.010 200 1HB LEU 29 1HB LEU 29 -7.111 -2.900 5.323 201 2HB LEU 29 2HB LEU 29 -7.325 -4.254 6.441 202 HG LEU 29 HG LEU 29 -7.930 -1.375 7.057 203 1HD1 LEU 29 1HD1 LEU 29 -9.486 -2.389 5.374 204 2HD1 LEU 29 2HD1 LEU 29 -9.798 -3.742 6.472 205 3HD1 LEU 29 3HD1 LEU 29 -10.337 -2.111 6.905 206 1HD2 LEU 29 1HD2 LEU 29 -8.457 -3.893 8.700 207 2HD2 LEU 29 2HD2 LEU 29 -7.439 -2.512 9.165 208 3HD2 LEU 29 3HD2 LEU 29 -9.185 -2.316 9.043 209 H CYS 30 H CYS 30 -4.749 -2.516 4.773 210 HA CYS 30 HA CYS 30 -3.277 -5.064 4.357 211 1HB CYS 30 1HB CYS 30 -3.308 -2.688 2.476 212 2HB CYS 30 2HB CYS 30 -2.934 -4.348 2.153 213 H ASP 31 H ASP 31 -2.549 -2.254 6.090 214 HA ASP 31 HA ASP 31 -0.653 -1.406 6.908 215 1HB ASP 31 1HB ASP 31 0.477 -4.112 6.078 216 2HB ASP 31 2HB ASP 31 1.194 -3.016 7.266 217 HD2 ASP 31 HD2 ASP 31 -1.236 -3.684 9.762 218 H CYS 32 H CYS 32 -1.121 -0.741 4.210 219 HA CYS 32 HA CYS 32 1.615 -0.614 2.909 220 1HB CYS 32 1HB CYS 32 -0.931 0.445 1.656 221 2HB CYS 32 2HB CYS 32 0.617 0.257 0.940 222 H ILE 33 H ILE 33 2.058 1.828 1.873 223 HA ILE 33 HA ILE 33 1.445 3.848 3.983 224 HB ILE 33 HB ILE 33 3.848 4.527 3.812 225 1HG1 ILE 33 1HG1 ILE 33 4.275 1.811 2.502 226 2HG1 ILE 33 2HG1 ILE 33 4.279 3.342 1.605 227 1HG2 ILE 33 1HG2 ILE 33 3.426 1.707 4.867 228 2HG2 ILE 33 2HG2 ILE 33 4.656 2.876 5.398 229 3HG2 ILE 33 3HG2 ILE 33 2.954 3.192 5.704 230 1HD1 ILE 33 1HD1 ILE 33 6.195 4.077 3.012 231 2HD1 ILE 33 2HD1 ILE 33 6.190 2.508 3.817 232 3HD1 ILE 33 3HD1 ILE 33 6.529 2.592 2.080 233 H HIS 34 H HIS 34 2.692 5.948 2.984 234 HA HIS 34 HA HIS 34 2.168 6.152 0.116 235 1HB HIS 34 1HB HIS 34 0.167 7.131 1.307 236 2HB HIS 34 2HB HIS 34 1.241 8.266 2.119 237 HD1 HIS 34 HD1 HIS 34 -0.780 7.830 -0.915 238 HD2 HIS 34 HD2 HIS 34 2.687 9.993 0.159 239 HE1 HIS 34 HE1 HIS 34 -0.440 9.654 -2.670 240 HE2 HIS 34 HE2 HIS 34 1.669 10.964 -2.033 241 H VAL 35 H VAL 35 4.065 6.535 -0.748 242 HA VAL 35 HA VAL 35 6.100 7.956 0.928 243 HB VAL 35 HB VAL 35 7.786 7.091 -0.370 244 1HG1 VAL 35 1HG1 VAL 35 6.228 4.870 0.803 245 2HG1 VAL 35 2HG1 VAL 35 7.973 4.898 0.462 246 3HG1 VAL 35 3HG1 VAL 35 7.318 6.022 1.662 247 1HG2 VAL 35 1HG2 VAL 35 5.875 5.240 -1.726 248 2HG2 VAL 35 2HG2 VAL 35 6.867 6.522 -2.510 249 3HG2 VAL 35 3HG2 VAL 35 7.648 5.111 -1.792 250 H THR 36 H THR 36 7.070 9.582 0.223 251 HA THR 36 HA THR 36 7.076 10.272 -2.654 252 HB THR 36 HB THR 36 7.628 12.591 -2.112 253 HG1 THR 36 HG1 THR 36 7.255 13.339 0.010 254 1HG2 THR 36 1HG2 THR 36 5.346 13.294 -1.513 255 2HG2 THR 36 2HG2 THR 36 5.276 11.876 -2.584 256 3HG2 THR 36 3HG2 THR 36 4.981 11.690 -0.847 257 H THR 37 H THR 37 8.278 8.169 -1.736 258 HA THR 37 HA THR 37 10.954 8.509 -0.890 259 HB THR 37 HB THR 37 9.794 6.093 -1.893 260 HG1 THR 37 HG1 THR 37 9.895 5.639 0.420 261 1HG2 THR 37 1HG2 THR 37 11.658 5.036 -0.490 262 2HG2 THR 37 2HG2 THR 37 12.150 5.675 -2.030 263 3HG2 THR 37 3HG2 THR 37 12.452 6.614 -0.544 264 H THR 38 H THR 38 12.277 7.415 -2.526 265 HA THR 38 HA THR 38 12.573 8.520 -5.233 266 HB THR 38 HB THR 38 13.871 6.106 -4.178 267 HG1 THR 38 HG1 THR 38 15.600 7.533 -3.729 268 1HG2 THR 38 1HG2 THR 38 14.009 6.315 -6.662 269 2HG2 THR 38 2HG2 THR 38 14.641 7.959 -6.474 270 3HG2 THR 38 3HG2 THR 38 15.595 6.562 -5.917 271 H THR 39 H THR 39 11.584 5.255 -3.919 272 HA THR 39 HA THR 39 9.529 4.679 -5.774 273 HB THR 39 HB THR 39 11.695 2.798 -5.475 274 HG1 THR 39 HG1 THR 39 12.942 4.487 -6.205 275 1HG2 THR 39 1HG2 THR 39 11.072 2.159 -7.814 276 2HG2 THR 39 2HG2 THR 39 9.690 2.132 -6.712 277 3HG2 THR 39 3HG2 THR 39 9.915 3.519 -7.814 278 H CYS 40 H CYS 40 8.886 2.488 -5.093 279 HA CYS 40 HA CYS 40 8.202 2.439 -2.438 280 1HB CYS 40 1HB CYS 40 8.156 0.201 -4.499 281 2HB CYS 40 2HB CYS 40 7.543 -0.039 -2.870 282 HA PRO 41 HA PRO 41 12.090 1.476 -0.632 283 1HB PRO 41 1HB PRO 41 11.441 1.637 2.002 284 2HB PRO 41 2HB PRO 41 11.381 3.030 0.906 285 1HG PRO 41 1HG PRO 41 9.061 1.223 1.686 286 2HG PRO 41 2HG PRO 41 9.141 3.003 1.781 287 1HD PRO 41 1HD PRO 41 8.023 1.826 -0.375 288 2HD PRO 41 2HD PRO 41 9.091 3.240 -0.569 289 H SER 42 H SER 42 13.088 0.193 1.023 290 HA SER 42 HA SER 42 12.874 -2.636 0.786 291 1HB SER 42 1HB SER 42 14.049 -0.829 2.943 292 2HB SER 42 2HB SER 42 14.316 -2.585 2.823 293 HG SER 42 HG SER 42 16.002 -1.364 1.850 294 H SER 43 H SER 43 11.319 -0.221 2.965 295 HA SER 43 HA SER 43 10.485 -2.069 5.000 296 1HB SER 43 2HB SER 43 9.710 0.675 4.271 297 2HB SER 43 1HB SER 43 9.203 -0.139 5.737 298 HG SER 43 HG SER 43 11.040 1.207 6.059 299 H HIS 44 H HIS 44 9.341 -0.954 1.963 300 HA HIS 44 HA HIS 44 6.842 -2.601 2.081 301 1HB HIS 44 1HB HIS 44 6.834 0.389 1.649 302 2HB HIS 44 2HB HIS 44 5.512 -0.704 1.264 303 HD1 HIS 44 HD1 HIS 44 7.473 0.489 4.314 304 HD2 HIS 44 HD2 HIS 44 3.866 -1.450 3.324 305 HE1 HIS 44 HE1 HIS 44 6.085 0.319 6.454 306 HE2 HIS 44 HE2 HIS 44 3.875 -0.834 5.841 307 HA PRO 45 HA PRO 45 9.391 -2.636 -1.818 308 1HB PRO 45 1HB PRO 45 9.202 -5.305 -2.463 309 2HB PRO 45 2HB PRO 45 10.320 -4.634 -1.251 310 1HG PRO 45 1HG PRO 45 7.582 -5.828 -0.769 311 2HG PRO 45 2HG PRO 45 9.115 -6.256 0.049 312 1HD PRO 45 1HD PRO 45 7.425 -4.513 1.202 313 2HD PRO 45 2HD PRO 45 9.165 -4.173 1.229 314 H SER 46 H SER 46 5.984 -3.978 -1.503 315 HA SER 46 HA SER 46 5.787 -4.131 -4.431 316 1HB SER 46 1HB SER 46 4.786 -5.946 -3.166 317 2HB SER 46 2HB SER 46 3.864 -4.825 -2.189 318 HG SER 46 HG SER 46 3.782 -5.224 -5.026 319 HXT SER 46 HO OH 47 6.207 -1.901 -4.694 Start of MODEL 9 1 1H LYS 1 1H LYS 1 1.969 8.985 -3.969 2 2H LYS 1 2H LYS 1 3.343 9.577 -3.276 3 3H LYS 1 3H LYS 1 3.194 9.546 -4.915 4 HA LYS 1 HA LYS 1 3.136 7.220 -4.950 5 1HB LYS 1 1HB LYS 1 5.401 8.806 -4.505 6 2HB LYS 1 2HB LYS 1 5.601 7.500 -3.340 7 1HG LYS 1 1HG LYS 1 5.203 7.177 -6.337 8 2HG LYS 1 2HG LYS 1 6.720 7.056 -5.441 9 1HD LYS 1 1HD LYS 1 5.603 5.158 -4.081 10 2HD LYS 1 2HD LYS 1 4.324 5.177 -5.299 11 1HE LYS 1 1HE LYS 1 5.864 3.488 -6.002 12 2HE LYS 1 2HE LYS 1 6.165 4.860 -7.079 13 1HZ LYS 1 1HZ LYS 1 7.727 4.182 -4.695 14 2HZ LYS 1 2HZ LYS 1 8.158 3.869 -6.253 15 3HZ LYS 1 3HZ LYS 1 8.034 5.427 -5.730 16 H SER 2 H SER 2 2.573 5.362 -3.960 17 HA SER 2 HA SER 2 2.512 5.015 -0.994 18 1HB SER 2 1HB SER 2 0.111 4.783 -2.876 19 2HB SER 2 2HB SER 2 0.162 4.214 -1.202 20 HG SER 2 HG SER 2 -0.736 6.296 -1.360 21 H CYS 3 H CYS 3 3.343 3.162 -0.498 22 HA CYS 3 HA CYS 3 3.696 1.060 -2.582 23 1HB CYS 3 1HB CYS 3 5.617 2.244 -0.554 24 2HB CYS 3 2HB CYS 3 5.937 0.768 -1.448 25 H CYS 4 H CYS 4 3.541 -1.132 -1.790 26 HA CYS 4 HA CYS 4 2.269 -1.407 0.856 27 1HB CYS 4 1HB CYS 4 1.967 -2.776 -1.824 28 2HB CYS 4 2HB CYS 4 1.382 -3.480 -0.362 29 H ARG 5 H ARG 5 2.581 -3.038 2.017 30 HA ARG 5 HA ARG 5 5.123 -3.803 2.525 31 1HB ARG 5 1HB ARG 5 3.425 -3.596 4.198 32 2HB ARG 5 2HB ARG 5 2.338 -4.682 3.314 33 1HG ARG 5 1HG ARG 5 2.905 -5.753 5.181 34 2HG ARG 5 2HG ARG 5 3.789 -6.573 3.888 35 1HD ARG 5 1HD ARG 5 4.984 -4.414 5.752 36 2HD ARG 5 2HD ARG 5 5.101 -6.153 6.093 37 HE ARG 5 HE ARG 5 6.113 -5.631 3.489 38 1HH1 ARG 5 1HH1 ARG 5 7.032 -5.115 6.889 39 2HH1 ARG 5 2HH1 ARG 5 8.745 -5.159 6.535 40 1HH2 ARG 5 1HH2 ARG 5 8.338 -5.693 3.078 41 2HH2 ARG 5 2HH2 ARG 5 9.486 -5.463 4.378 42 H ASN 6 H ASN 6 2.934 -5.262 0.311 43 HA ASN 6 HA ASN 6 4.754 -6.589 -1.061 44 1HB ASN 6 1HB ASN 6 4.055 -9.021 -0.737 45 2HB ASN 6 2HB ASN 6 5.122 -8.358 0.472 46 1HD2 ASN 6 2HD2 ASN 6 3.995 -10.572 1.218 47 2HD2 ASN 6 1HD2 ASN 6 2.682 -10.306 2.360 48 H THR 7 H THR 7 3.759 -8.100 -2.536 49 HA THR 7 HA THR 7 1.856 -6.586 -4.129 50 HB THR 7 HB THR 7 3.026 -9.256 -4.427 51 HG1 THR 7 HG1 THR 7 4.475 -7.518 -4.614 52 1HG2 THR 7 1HG2 THR 7 1.264 -7.513 -6.187 53 2HG2 THR 7 2HG2 THR 7 2.201 -8.899 -6.833 54 3HG2 THR 7 3HG2 THR 7 0.920 -9.169 -5.627 55 H LEU 8 H LEU 8 1.768 -9.177 -1.769 56 HA LEU 8 HA LEU 8 -0.929 -10.045 -1.844 57 1HB LEU 8 1HB LEU 8 1.418 -10.416 -0.344 58 2HB LEU 8 2HB LEU 8 0.535 -9.516 0.763 59 HG LEU 8 HG LEU 8 -0.455 -12.151 -0.374 60 1HD1 LEU 8 1HD1 LEU 8 0.485 -11.303 2.414 61 2HD1 LEU 8 2HD1 LEU 8 -0.115 -12.912 1.962 62 3HD1 LEU 8 3HD1 LEU 8 1.404 -12.309 1.272 63 1HD2 LEU 8 1HD2 LEU 8 -1.716 -10.192 1.622 64 2HD2 LEU 8 2HD2 LEU 8 -2.389 -10.696 0.055 65 3HD2 LEU 8 3HD2 LEU 8 -2.275 -11.862 1.377 66 H ALA 9 H ALA 9 0.816 -7.489 -0.342 67 HA ALA 9 HA ALA 9 -1.455 -6.567 1.322 68 1HB ALA 9 1HB ALA 9 0.622 -6.176 2.250 69 2HB ALA 9 2HB ALA 9 1.154 -5.254 0.815 70 3HB ALA 9 3HB ALA 9 -0.111 -4.596 1.851 71 H ARG 10 H ARG 10 0.098 -5.538 -1.573 72 HA ARG 10 HA ARG 10 -1.337 -3.354 -2.524 73 1HB ARG 10 1HB ARG 10 0.879 -4.060 -3.214 74 2HB ARG 10 2HB ARG 10 0.223 -5.645 -3.595 75 1HG ARG 10 1HG ARG 10 0.855 -4.333 -5.588 76 2HG ARG 10 2HG ARG 10 -0.807 -4.946 -5.568 77 1HD ARG 10 1HD ARG 10 -0.691 -2.670 -6.275 78 2HD ARG 10 2HD ARG 10 -1.631 -2.880 -4.758 79 HE ARG 10 HE ARG 10 0.954 -2.147 -3.995 80 1HH1 ARG 10 1HH1 ARG 10 -1.836 -0.604 -5.580 81 2HH1 ARG 10 2HH1 ARG 10 -1.417 0.984 -4.987 82 1HH2 ARG 10 1HH2 ARG 10 1.496 -0.073 -3.289 83 2HH2 ARG 10 2HH2 ARG 10 0.489 1.294 -3.708 84 H ASN 11 H ASN 11 -1.823 -6.806 -2.713 85 HA ASN 11 HA ASN 11 -4.124 -6.647 -4.545 86 1HB ASN 11 1HB ASN 11 -3.109 -8.975 -2.870 87 2HB ASN 11 2HB ASN 11 -4.543 -9.046 -3.888 88 1HD2 ASN 11 2HD2 ASN 11 -2.438 -10.804 -4.313 89 2HD2 ASN 11 1HD2 ASN 11 -1.674 -10.417 -5.841 90 H CYS 12 H CYS 12 -3.844 -7.327 -1.030 91 HA CYS 12 HA CYS 12 -6.425 -6.978 -0.167 92 1HB CYS 12 1HB CYS 12 -4.723 -7.794 1.290 93 2HB CYS 12 2HB CYS 12 -3.747 -6.350 1.088 94 H TYR 13 H TYR 13 -4.002 -4.531 -0.791 95 HA TYR 13 HA TYR 13 -5.560 -2.285 0.031 96 1HB TYR 13 1HB TYR 13 -3.168 -2.153 -0.066 97 2HB TYR 13 2HB TYR 13 -3.156 -2.501 -1.790 98 HD1 TYR 13 HD1 TYR 13 -3.865 -0.794 -3.472 99 HD2 TYR 13 HD2 TYR 13 -3.333 0.121 0.705 100 HE1 TYR 13 HE1 TYR 13 -3.813 1.622 -4.018 101 HE2 TYR 13 HE2 TYR 13 -3.286 2.550 0.169 102 HH TYR 13 HH TYR 13 -3.686 3.781 -3.191 103 H ASN 14 H ASN 14 -5.062 -3.610 -3.220 104 HA ASN 14 HA ASN 14 -6.728 -1.724 -4.626 105 1HB ASN 14 1HB ASN 14 -5.791 -4.537 -5.343 106 2HB ASN 14 2HB ASN 14 -6.621 -3.440 -6.458 107 1HD2 ASN 14 2HD2 ASN 14 -3.895 -4.668 -6.635 108 2HD2 ASN 14 1HD2 ASN 14 -2.805 -3.315 -6.855 109 H ALA 15 H ALA 15 -7.190 -4.696 -2.919 110 HA ALA 15 HA ALA 15 -9.976 -5.110 -3.605 111 1HB ALA 15 1HB ALA 15 -8.562 -6.989 -2.850 112 2HB ALA 15 2HB ALA 15 -8.322 -6.179 -1.282 113 3HB ALA 15 3HB ALA 15 -9.934 -6.728 -1.743 114 H CYS 16 H CYS 16 -8.255 -3.496 -0.737 115 HA CYS 16 HA CYS 16 -10.722 -3.065 0.620 116 1HB CYS 16 1HB CYS 16 -8.914 -2.867 1.992 117 2HB CYS 16 2HB CYS 16 -7.881 -2.105 0.800 118 H ARG 17 H ARG 17 -8.961 -1.516 -2.006 119 HA ARG 17 HA ARG 17 -10.404 0.963 -2.032 120 1HB ARG 17 2HB ARG 17 -8.181 0.798 -2.971 121 2HB ARG 17 1HB ARG 17 -8.744 -0.368 -4.178 122 1HG ARG 17 1HG ARG 17 -8.486 1.682 -5.260 123 2HG ARG 17 2HG ARG 17 -10.225 1.423 -5.156 124 1HD ARG 17 1HD ARG 17 -8.585 3.216 -3.288 125 2HD ARG 17 2HD ARG 17 -9.406 3.781 -4.753 126 HE ARG 17 HE ARG 17 -11.162 2.452 -2.833 127 1HH1 ARG 17 1HH1 ARG 17 -9.757 5.607 -3.690 128 2HH1 ARG 17 2HH1 ARG 17 -11.024 6.488 -2.869 129 1HH2 ARG 17 1HH2 ARG 17 -12.738 3.608 -1.764 130 2HH2 ARG 17 2HH2 ARG 17 -12.702 5.357 -1.771 131 H PHE 18 H PHE 18 -10.841 -2.248 -3.518 132 HA PHE 18 HA PHE 18 -13.125 -1.728 -5.127 133 1HB PHE 18 2HB PHE 18 -11.552 -3.919 -4.782 134 2HB PHE 18 1HB PHE 18 -12.716 -4.355 -3.652 135 HD1 PHE 18 HD1 PHE 18 -12.088 -3.908 -7.225 136 HD2 PHE 18 HD2 PHE 18 -15.134 -4.736 -4.268 137 HE1 PHE 18 HE1 PHE 18 -13.607 -4.744 -9.010 138 HE2 PHE 18 HE2 PHE 18 -16.642 -5.572 -6.067 139 HZ PHE 18 HZ PHE 18 -15.882 -5.554 -8.440 140 H THR 19 H THR 19 -12.721 -2.961 -1.766 141 HA THR 19 HA THR 19 -15.442 -3.428 -1.366 142 HB THR 19 HB THR 19 -14.649 -4.160 0.847 143 HG1 THR 19 HG1 THR 19 -13.425 -2.380 1.289 144 1HG2 THR 19 1HG2 THR 19 -14.001 -5.936 -0.365 145 2HG2 THR 19 2HG2 THR 19 -13.333 -4.986 -1.659 146 3HG2 THR 19 3HG2 THR 19 -12.353 -5.279 -0.207 147 H GLY 20 H GLY 20 -14.835 -0.385 -1.692 148 1HA GLY 20 1HA GLY 20 -15.767 1.539 -0.868 149 2HA GLY 20 2HA GLY 20 -16.727 0.612 0.305 150 H GLY 21 H GLY 21 -13.554 -0.469 0.739 151 1HA GLY 21 1HA GLY 21 -12.781 1.266 2.827 152 2HA GLY 21 2HA GLY 21 -11.867 -0.004 2.003 153 H SER 22 H SER 22 -11.543 2.775 2.575 154 HA SER 22 HA SER 22 -11.434 4.663 0.538 155 1HB SER 22 2HB SER 22 -9.914 4.666 3.021 156 2HB SER 22 1HB SER 22 -10.454 6.045 2.067 157 HG SER 22 HG SER 22 -12.104 4.242 3.466 158 H GLN 23 H GLN 23 -8.782 5.463 1.324 159 HA GLN 23 HA GLN 23 -6.921 3.602 -0.042 160 1HB GLN 23 1HB GLN 23 -6.864 6.618 -0.421 161 2HB GLN 23 2HB GLN 23 -5.451 5.572 -0.643 162 1HG GLN 23 1HG GLN 23 -6.702 4.218 -2.293 163 2HG GLN 23 2HG GLN 23 -8.110 5.267 -2.086 164 1HE2 GLN 23 2HE2 GLN 23 -4.604 5.355 -2.968 165 2HE2 GLN 23 1HE2 GLN 23 -4.763 6.649 -4.138 166 HA PRO 24 HA PRO 24 -4.978 5.488 3.987 167 1HB PRO 24 1HB PRO 24 -7.728 6.342 5.116 168 2HB PRO 24 2HB PRO 24 -6.150 6.862 5.647 169 1HG PRO 24 1HG PRO 24 -7.560 8.438 3.949 170 2HG PRO 24 2HG PRO 24 -5.881 8.075 3.430 171 1HD PRO 24 1HD PRO 24 -8.404 6.540 2.780 172 2HD PRO 24 2HD PRO 24 -7.281 7.236 1.600 173 H THR 25 H THR 25 -8.270 4.382 4.266 174 HA THR 25 HA THR 25 -7.849 2.439 6.344 175 HB THR 25 HB THR 25 -9.739 2.543 4.108 176 HG1 THR 25 HG1 THR 25 -11.223 2.945 5.817 177 1HG2 THR 25 1HG2 THR 25 -9.519 0.403 6.301 178 2HG2 THR 25 2HG2 THR 25 -10.977 0.592 5.301 179 3HG2 THR 25 3HG2 THR 25 -9.454 0.112 4.576 180 H CYS 26 H CYS 26 -7.324 2.226 2.898 181 HA CYS 26 HA CYS 26 -6.717 -0.613 2.946 182 1HB CYS 26 1HB CYS 26 -5.951 1.451 0.816 183 2HB CYS 26 2HB CYS 26 -6.056 -0.294 0.623 184 H GLY 27 H GLY 27 -4.661 2.244 2.808 185 1HA GLY 27 1HA GLY 27 -2.254 0.742 3.115 186 2HA GLY 27 2HA GLY 27 -2.395 2.496 3.360 187 H ILE 28 H ILE 28 -4.664 1.727 5.460 188 HA ILE 28 HA ILE 28 -2.855 1.085 7.646 189 HB ILE 28 HB ILE 28 -5.869 1.425 7.473 190 1HG1 ILE 28 1HG1 ILE 28 -3.903 3.096 9.114 191 2HG1 ILE 28 2HG1 ILE 28 -4.102 3.447 7.398 192 1HG2 ILE 28 1HG2 ILE 28 -4.223 0.671 9.856 193 2HG2 ILE 28 2HG2 ILE 28 -5.870 1.379 9.970 194 3HG2 ILE 28 3HG2 ILE 28 -5.640 -0.159 9.168 195 1HD1 ILE 28 1HD1 ILE 28 -5.559 4.885 8.669 196 2HD1 ILE 28 2HD1 ILE 28 -6.542 3.752 7.723 197 3HD1 ILE 28 3HD1 ILE 28 -6.330 3.502 9.464 198 H LEU 29 H LEU 29 -5.640 -0.485 6.251 199 HA LEU 29 HA LEU 29 -5.622 -2.593 8.104 200 1HB LEU 29 1HB LEU 29 -7.746 -2.766 7.539 201 2HB LEU 29 2HB LEU 29 -7.498 -1.593 6.292 202 HG LEU 29 HG LEU 29 -6.673 -3.476 4.877 203 1HD1 LEU 29 1HD1 LEU 29 -8.405 -5.099 6.828 204 2HD1 LEU 29 2HD1 LEU 29 -7.715 -5.714 5.314 205 3HD1 LEU 29 3HD1 LEU 29 -6.661 -5.290 6.667 206 1HD2 LEU 29 1HD2 LEU 29 -9.625 -3.223 5.600 207 2HD2 LEU 29 2HD2 LEU 29 -8.729 -2.260 4.412 208 3HD2 LEU 29 3HD2 LEU 29 -9.015 -3.983 4.114 209 H CYS 30 H CYS 30 -4.547 -2.192 4.857 210 HA CYS 30 HA CYS 30 -3.252 -4.862 4.719 211 1HB CYS 30 1HB CYS 30 -3.215 -2.682 2.617 212 2HB CYS 30 2HB CYS 30 -2.854 -4.385 2.435 213 H ASP 31 H ASP 31 -2.339 -1.875 6.095 214 HA ASP 31 HA ASP 31 -0.332 -1.005 6.645 215 1HB ASP 31 1HB ASP 31 0.711 -3.836 6.155 216 2HB ASP 31 2HB ASP 31 1.537 -2.557 7.027 217 HD2 ASP 31 HD2 ASP 31 -1.614 -4.479 8.740 218 H CYS 32 H CYS 32 -1.006 -0.262 4.213 219 HA CYS 32 HA CYS 32 1.621 -0.094 2.677 220 1HB CYS 32 1HB CYS 32 -0.998 0.867 1.526 221 2HB CYS 32 2HB CYS 32 0.528 0.674 0.758 222 H ILE 33 H ILE 33 2.244 2.139 1.906 223 HA ILE 33 HA ILE 33 1.645 4.113 4.103 224 HB ILE 33 HB ILE 33 4.113 4.527 4.123 225 1HG1 ILE 33 1HG1 ILE 33 4.373 1.915 2.588 226 2HG1 ILE 33 2HG1 ILE 33 4.484 3.491 1.795 227 1HG2 ILE 33 1HG2 ILE 33 2.977 3.142 5.819 228 2HG2 ILE 33 2HG2 ILE 33 3.304 1.695 4.853 229 3HG2 ILE 33 3HG2 ILE 33 4.636 2.637 5.548 230 1HD1 ILE 33 1HD1 ILE 33 6.297 2.551 4.052 231 2HD1 ILE 33 2HD1 ILE 33 6.697 2.574 2.327 232 3HD1 ILE 33 3HD1 ILE 33 6.394 4.091 3.200 233 H HIS 34 H HIS 34 3.362 6.076 3.274 234 HA HIS 34 HA HIS 34 2.868 6.578 0.456 235 1HB HIS 34 1HB HIS 34 1.038 7.779 1.662 236 2HB HIS 34 2HB HIS 34 2.241 8.662 2.603 237 HD1 HIS 34 HD1 HIS 34 0.387 8.728 -0.605 238 HD2 HIS 34 HD2 HIS 34 3.959 10.364 0.934 239 HE1 HIS 34 HE1 HIS 34 1.093 10.620 -2.172 240 HE2 HIS 34 HE2 HIS 34 3.277 11.607 -1.252 241 H VAL 35 H VAL 35 4.778 6.827 -0.408 242 HA VAL 35 HA VAL 35 7.034 7.982 1.193 243 HB VAL 35 HB VAL 35 8.525 7.030 -0.286 244 1HG1 VAL 35 1HG1 VAL 35 6.819 4.894 0.876 245 2HG1 VAL 35 2HG1 VAL 35 8.539 4.808 0.448 246 3HG1 VAL 35 3HG1 VAL 35 8.038 5.902 1.740 247 1HG2 VAL 35 1HG2 VAL 35 7.591 6.629 -2.375 248 2HG2 VAL 35 2HG2 VAL 35 7.878 5.016 -1.691 249 3HG2 VAL 35 3HG2 VAL 35 6.246 5.658 -1.683 250 H THR 36 H THR 36 8.231 9.509 0.410 251 HA THR 36 HA THR 36 7.936 10.329 -2.402 252 HB THR 36 HB THR 36 8.741 12.597 -1.876 253 HG1 THR 36 HG1 THR 36 8.196 11.884 0.818 254 1HG2 THR 36 1HG2 THR 36 6.579 13.450 -1.121 255 2HG2 THR 36 2HG2 THR 36 6.324 12.057 -2.195 256 3HG2 THR 36 3HG2 THR 36 6.145 11.870 -0.440 257 H THR 37 H THR 37 9.130 8.100 -1.592 258 HA THR 37 HA THR 37 11.751 8.182 -0.854 259 HB THR 37 HB THR 37 11.826 5.928 -1.890 260 HG1 THR 37 HG1 THR 37 9.875 5.016 -2.165 261 1HG2 THR 37 1HG2 THR 37 10.738 4.947 0.059 262 2HG2 THR 37 2HG2 THR 37 12.006 6.119 0.380 263 3HG2 THR 37 3HG2 THR 37 10.339 6.596 0.614 264 H THR 38 H THR 38 13.100 7.119 -2.494 265 HA THR 38 HA THR 38 13.532 8.017 -5.233 266 HB THR 38 HB THR 38 14.918 5.911 -5.238 267 HG1 THR 38 HG1 THR 38 15.300 4.902 -3.266 268 1HG2 THR 38 1HG2 THR 38 15.532 7.829 -2.953 269 2HG2 THR 38 2HG2 THR 38 16.692 6.762 -3.766 270 3HG2 THR 38 3HG2 THR 38 15.934 8.093 -4.659 271 H THR 39 H THR 39 12.095 4.995 -3.658 272 HA THR 39 HA THR 39 10.251 4.302 -5.679 273 HB THR 39 HB THR 39 12.422 2.481 -5.087 274 HG1 THR 39 HG1 THR 39 12.799 4.448 -7.080 275 1HG2 THR 39 1HG2 THR 39 12.046 1.740 -7.460 276 2HG2 THR 39 2HG2 THR 39 10.580 1.688 -6.458 277 3HG2 THR 39 3HG2 THR 39 10.824 3.035 -7.598 278 H CYS 40 H CYS 40 9.541 2.169 -4.987 279 HA CYS 40 HA CYS 40 8.568 2.263 -2.386 280 1HB CYS 40 1HB CYS 40 8.558 -0.040 -4.377 281 2HB CYS 40 2HB CYS 40 7.755 -0.121 -2.818 282 HA PRO 41 HA PRO 41 12.293 1.060 -0.358 283 1HB PRO 41 1HB PRO 41 11.532 1.382 2.229 284 2HB PRO 41 2HB PRO 41 11.586 2.733 1.082 285 1HG PRO 41 1HG PRO 41 9.146 1.078 1.805 286 2HG PRO 41 2HG PRO 41 9.316 2.860 1.841 287 1HD PRO 41 1HD PRO 41 8.246 1.680 -0.334 288 2HD PRO 41 2HD PRO 41 9.409 3.026 -0.494 289 H SER 42 H SER 42 13.115 -0.256 1.367 290 HA SER 42 HA SER 42 12.650 -3.062 1.232 291 1HB SER 42 1HB SER 42 13.904 -1.288 3.368 292 2HB SER 42 2HB SER 42 14.014 -3.061 3.320 293 HG SER 42 HG SER 42 15.840 -2.047 2.366 294 H SER 43 H SER 43 11.236 -0.431 3.254 295 HA SER 43 HA SER 43 10.140 -2.069 5.313 296 1HB SER 43 2HB SER 43 9.567 0.658 4.362 297 2HB SER 43 1HB SER 43 8.972 -0.024 5.868 298 HG SER 43 HG SER 43 11.163 -0.290 6.505 299 H HIS 44 H HIS 44 9.243 -1.107 2.140 300 HA HIS 44 HA HIS 44 6.591 -2.496 2.180 301 1HB HIS 44 1HB HIS 44 6.872 0.470 1.800 302 2HB HIS 44 2HB HIS 44 5.472 -0.473 1.303 303 HD1 HIS 44 HD1 HIS 44 7.295 0.571 4.496 304 HD2 HIS 44 HD2 HIS 44 3.784 -1.362 3.231 305 HE1 HIS 44 HE1 HIS 44 5.872 0.171 6.578 306 HE2 HIS 44 HE2 HIS 44 3.709 -0.994 5.821 307 HA PRO 45 HA PRO 45 9.368 -2.866 -1.520 308 1HB PRO 45 1HB PRO 45 8.870 -5.536 -2.135 309 2HB PRO 45 2HB PRO 45 10.057 -4.935 -0.952 310 1HG PRO 45 1HG PRO 45 7.211 -5.830 -0.421 311 2HG PRO 45 2HG PRO 45 8.700 -6.348 0.428 312 1HD PRO 45 1HD PRO 45 7.180 -4.431 1.493 313 2HD PRO 45 2HD PRO 45 8.943 -4.176 1.456 314 H SER 46 H SER 46 5.812 -3.730 -1.513 315 HA SER 46 HA SER 46 5.823 -3.828 -4.462 316 1HB SER 46 1HB SER 46 4.520 -5.476 -3.356 317 2HB SER 46 2HB SER 46 3.718 -4.283 -2.336 318 HG SER 46 HG SER 46 3.568 -4.527 -5.171 319 HXT SER 46 HO OH 47 3.988 -0.877 -5.104 Start of MODEL 10 1 1H LYS 1 1H LYS 1 2.363 9.203 -3.769 2 2H LYS 1 2H LYS 1 3.789 9.623 -3.064 3 3H LYS 1 3H LYS 1 3.635 9.671 -4.710 4 HA LYS 1 HA LYS 1 3.332 7.356 -4.812 5 1HB LYS 1 1HB LYS 1 5.699 8.670 -4.571 6 2HB LYS 1 2HB LYS 1 5.862 7.546 -3.231 7 1HG LYS 1 1HG LYS 1 5.399 6.837 -6.156 8 2HG LYS 1 2HG LYS 1 6.901 6.731 -5.240 9 1HD LYS 1 1HD LYS 1 5.557 5.088 -3.666 10 2HD LYS 1 2HD LYS 1 4.410 5.023 -5.018 11 1HE LYS 1 1HE LYS 1 5.925 3.172 -5.290 12 2HE LYS 1 2HE LYS 1 6.361 4.367 -6.528 13 1HZ LYS 1 1HZ LYS 1 7.708 3.989 -3.956 14 2HZ LYS 1 2HZ LYS 1 8.252 3.469 -5.425 15 3HZ LYS 1 3HZ LYS 1 8.132 5.084 -5.112 16 H SER 2 H SER 2 2.741 5.468 -3.847 17 HA SER 2 HA SER 2 2.705 5.082 -0.893 18 1HB SER 2 1HB SER 2 0.254 5.048 -2.727 19 2HB SER 2 2HB SER 2 0.301 4.398 -1.080 20 HG SER 2 HG SER 2 -0.489 6.531 -1.145 21 H CYS 3 H CYS 3 3.600 3.181 -0.535 22 HA CYS 3 HA CYS 3 3.629 1.208 -2.743 23 1HB CYS 3 1HB CYS 3 5.789 2.409 -2.366 24 2HB CYS 3 2HB CYS 3 5.892 1.611 -0.795 25 H CYS 4 H CYS 4 3.523 -1.123 -2.015 26 HA CYS 4 HA CYS 4 2.269 -1.445 0.641 27 1HB CYS 4 1HB CYS 4 2.052 -2.880 -2.025 28 2HB CYS 4 2HB CYS 4 1.461 -3.544 -0.559 29 H ARG 5 H ARG 5 2.552 -3.137 1.719 30 HA ARG 5 HA ARG 5 5.127 -3.809 2.312 31 1HB ARG 5 1HB ARG 5 3.416 -3.529 3.968 32 2HB ARG 5 2HB ARG 5 2.315 -4.629 3.127 33 1HG ARG 5 1HG ARG 5 2.907 -5.719 5.061 34 2HG ARG 5 2HG ARG 5 3.738 -6.538 3.743 35 1HD ARG 5 1HD ARG 5 5.366 -6.234 5.571 36 2HD ARG 5 2HD ARG 5 5.809 -5.094 4.280 37 HE ARG 5 HE ARG 5 4.051 -3.764 6.042 38 1HH1 ARG 5 1HH1 ARG 5 7.354 -5.090 6.147 39 2HH1 ARG 5 2HH1 ARG 5 7.891 -3.941 7.349 40 1HH2 ARG 5 1HH2 ARG 5 4.791 -2.266 7.584 41 2HH2 ARG 5 2HH2 ARG 5 6.446 -2.332 8.148 42 H ASN 6 H ASN 6 2.975 -5.351 0.156 43 HA ASN 6 HA ASN 6 4.788 -6.753 -1.117 44 1HB ASN 6 1HB ASN 6 3.673 -9.188 -0.598 45 2HB ASN 6 2HB ASN 6 5.162 -8.621 0.125 46 1HD2 ASN 6 2HD2 ASN 6 1.818 -7.635 1.046 47 2HD2 ASN 6 1HD2 ASN 6 1.927 -8.269 2.677 48 H THR 7 H THR 7 3.828 -8.245 -2.624 49 HA THR 7 HA THR 7 1.932 -6.788 -4.253 50 HB THR 7 HB THR 7 3.063 -9.483 -4.462 51 HG1 THR 7 HG1 THR 7 4.363 -8.427 -6.038 52 1HG2 THR 7 1HG2 THR 7 2.296 -9.150 -6.887 53 2HG2 THR 7 2HG2 THR 7 0.972 -9.347 -5.712 54 3HG2 THR 7 3HG2 THR 7 1.404 -7.714 -6.296 55 H LEU 8 H LEU 8 1.797 -9.325 -1.850 56 HA LEU 8 HA LEU 8 -0.900 -10.162 -1.898 57 1HB LEU 8 1HB LEU 8 1.456 -10.482 -0.375 58 2HB LEU 8 2HB LEU 8 0.569 -9.564 0.694 59 HG LEU 8 HG LEU 8 -0.391 -12.242 -0.344 60 1HD1 LEU 8 1HD2 LEU 8 -0.041 -12.918 2.020 61 2HD1 LEU 8 2HD2 LEU 8 1.464 -12.305 1.315 62 3HD1 LEU 8 3HD2 LEU 8 0.518 -11.281 2.412 63 1HD2 LEU 8 1HD1 LEU 8 -2.230 -11.913 1.367 64 2HD2 LEU 8 2HD1 LEU 8 -1.695 -10.228 1.557 65 3HD2 LEU 8 3HD1 LEU 8 -2.342 -10.796 0.003 66 H ALA 9 H ALA 9 0.826 -7.561 -0.461 67 HA ALA 9 HA ALA 9 -1.450 -6.591 1.169 68 1HB ALA 9 1HB ALA 9 0.611 -6.170 2.102 69 2HB ALA 9 2HB ALA 9 1.177 -5.314 0.637 70 3HB ALA 9 3HB ALA 9 -0.094 -4.603 1.621 71 H ARG 10 H ARG 10 0.150 -5.664 -1.740 72 HA ARG 10 HA ARG 10 -1.261 -3.490 -2.756 73 1HB ARG 10 1HB ARG 10 0.956 -4.220 -3.388 74 2HB ARG 10 2HB ARG 10 0.312 -5.809 -3.745 75 1HG ARG 10 1HG ARG 10 0.950 -4.593 -5.784 76 2HG ARG 10 2HG ARG 10 -0.737 -5.125 -5.749 77 1HD ARG 10 1HD ARG 10 -0.527 -2.878 -6.502 78 2HD ARG 10 2HD ARG 10 -1.447 -2.993 -4.963 79 HE ARG 10 HE ARG 10 1.200 -2.417 -4.270 80 1HH1 ARG 10 1HH1 ARG 10 -1.459 -0.684 -5.864 81 2HH1 ARG 10 2HH1 ARG 10 -0.903 0.876 -5.301 82 1HH2 ARG 10 1HH2 ARG 10 1.938 -0.399 -3.636 83 2HH2 ARG 10 2HH2 ARG 10 1.024 1.040 -4.027 84 H ASN 11 H ASN 11 -1.762 -6.937 -2.889 85 HA ASN 11 HA ASN 11 -4.068 -6.809 -4.730 86 1HB ASN 11 1HB ASN 11 -3.058 -9.084 -2.987 87 2HB ASN 11 2HB ASN 11 -4.486 -9.185 -4.018 88 1HD2 ASN 11 2HD2 ASN 11 -2.405 -10.961 -4.370 89 2HD2 ASN 11 1HD2 ASN 11 -1.603 -10.629 -5.890 90 H CYS 12 H CYS 12 -3.800 -7.393 -1.190 91 HA CYS 12 HA CYS 12 -6.386 -7.031 -0.330 92 1HB CYS 12 1HB CYS 12 -4.702 -7.771 1.167 93 2HB CYS 12 2HB CYS 12 -3.703 -6.361 0.891 94 H TYR 13 H TYR 13 -3.979 -4.595 -1.021 95 HA TYR 13 HA TYR 13 -5.537 -2.332 -0.260 96 1HB TYR 13 1HB TYR 13 -3.147 -2.224 -0.301 97 2HB TYR 13 2HB TYR 13 -3.088 -2.650 -2.004 98 HD1 TYR 13 HD1 TYR 13 -3.585 -1.029 -3.787 99 HD2 TYR 13 HD2 TYR 13 -3.369 0.089 0.375 100 HE1 TYR 13 HE1 TYR 13 -3.264 1.344 -4.444 101 HE2 TYR 13 HE2 TYR 13 -3.015 2.456 -0.274 102 HH TYR 13 HH TYR 13 -2.813 3.958 -2.018 103 H ASN 14 H ASN 14 -4.985 -3.721 -3.479 104 HA ASN 14 HA ASN 14 -6.672 -1.878 -4.931 105 1HB ASN 14 1HB ASN 14 -5.679 -4.685 -5.610 106 2HB ASN 14 2HB ASN 14 -6.506 -3.617 -6.743 107 1HD2 ASN 14 2HD2 ASN 14 -3.739 -4.789 -6.850 108 2HD2 ASN 14 1HD2 ASN 14 -2.682 -3.405 -7.068 109 H ALA 15 H ALA 15 -7.127 -4.787 -3.122 110 HA ALA 15 HA ALA 15 -9.882 -5.281 -3.906 111 1HB ALA 15 1HB ALA 15 -9.871 -6.896 -2.043 112 2HB ALA 15 2HB ALA 15 -8.459 -7.137 -3.099 113 3HB ALA 15 3HB ALA 15 -8.286 -6.316 -1.528 114 H CYS 16 H CYS 16 -8.243 -3.571 -1.097 115 HA CYS 16 HA CYS 16 -10.747 -3.099 0.247 116 1HB CYS 16 1HB CYS 16 -8.999 -2.901 1.683 117 2HB CYS 16 2HB CYS 16 -7.892 -2.234 0.496 118 H ARG 17 H ARG 17 -8.917 -1.667 -2.369 119 HA ARG 17 HA ARG 17 -10.336 0.836 -2.543 120 1HB ARG 17 2HB ARG 17 -7.961 0.316 -3.429 121 2HB ARG 17 1HB ARG 17 -8.748 -0.588 -4.712 122 1HG ARG 17 1HG ARG 17 -8.274 1.416 -5.721 123 2HG ARG 17 2HG ARG 17 -9.961 1.668 -5.261 124 1HD ARG 17 1HD ARG 17 -7.475 2.622 -3.744 125 2HD ARG 17 2HD ARG 17 -8.457 3.632 -4.800 126 HE ARG 17 HE ARG 17 -9.173 2.486 -2.150 127 1HH1 ARG 17 1HH1 ARG 17 -10.129 4.741 -4.758 128 2HH1 ARG 17 2HH1 ARG 17 -11.556 5.265 -3.899 129 1HH2 ARG 17 1HH2 ARG 17 -11.048 3.182 -1.106 130 2HH2 ARG 17 2HH2 ARG 17 -12.060 4.414 -1.830 131 H PHE 18 H PHE 18 -10.726 -2.411 -3.921 132 HA PHE 18 HA PHE 18 -13.017 -1.919 -5.549 133 1HB PHE 18 1HB PHE 18 -11.510 -4.077 -5.271 134 2HB PHE 18 2HB PHE 18 -12.584 -4.502 -3.995 135 HD1 PHE 18 HD1 PHE 18 -14.996 -4.966 -4.355 136 HD2 PHE 18 HD2 PHE 18 -12.301 -4.142 -7.639 137 HE1 PHE 18 HE1 PHE 18 -16.650 -5.901 -5.956 138 HE2 PHE 18 HE2 PHE 18 -13.963 -5.083 -9.231 139 HZ PHE 18 HZ PHE 18 -16.144 -5.963 -8.394 140 H THR 19 H THR 19 -12.668 -3.146 -2.160 141 HA THR 19 HA THR 19 -15.375 -3.318 -1.615 142 HB THR 19 HB THR 19 -14.733 -3.772 0.593 143 HG1 THR 19 HG1 THR 19 -12.726 -3.332 1.414 144 1HG2 THR 19 1HG2 THR 19 -13.428 -5.109 -1.577 145 2HG2 THR 19 2HG2 THR 19 -12.333 -5.059 -0.179 146 3HG2 THR 19 3HG2 THR 19 -13.950 -5.742 -0.026 147 H GLY 20 H GLY 20 -14.155 -0.278 -2.091 148 1HA GLY 20 1HA GLY 20 -15.124 1.759 -1.614 149 2HA GLY 20 2HA GLY 20 -16.312 0.996 -0.548 150 H GLY 21 H GLY 21 -13.679 -0.375 0.674 151 1HA GLY 21 1HA GLY 21 -12.931 1.096 2.881 152 2HA GLY 21 2HA GLY 21 -12.022 -0.167 2.032 153 H SER 22 H SER 22 -12.099 3.006 2.737 154 HA SER 22 HA SER 22 -11.296 4.480 0.597 155 1HB SER 22 2HB SER 22 -10.765 5.042 3.424 156 2HB SER 22 1HB SER 22 -10.878 6.187 2.111 157 HG SER 22 HG SER 22 -13.073 5.541 1.846 158 H GLN 23 H GLN 23 -9.395 5.588 0.783 159 HA GLN 23 HA GLN 23 -7.133 3.973 -0.107 160 1HB GLN 23 1HB GLN 23 -7.020 6.992 0.291 161 2HB GLN 23 2HB GLN 23 -5.962 5.966 -0.676 162 1HG GLN 23 1HG GLN 23 -7.987 5.307 -2.046 163 2HG GLN 23 2HG GLN 23 -8.922 6.525 -1.163 164 1HE2 GLN 23 2HE2 GLN 23 -7.818 8.813 -1.128 165 2HE2 GLN 23 1HE2 GLN 23 -7.183 9.354 -2.666 166 HA PRO 24 HA PRO 24 -5.277 5.260 4.177 167 1HB PRO 24 1HB PRO 24 -7.997 5.679 5.568 168 2HB PRO 24 2HB PRO 24 -6.464 6.389 5.981 169 1HG PRO 24 1HG PRO 24 -8.344 7.831 4.631 170 2HG PRO 24 2HG PRO 24 -6.682 7.884 3.960 171 1HD PRO 24 2HD PRO 24 -8.857 5.879 3.303 172 2HD PRO 24 1HD PRO 24 -8.177 6.983 2.153 173 H THR 25 H THR 25 -8.496 3.941 4.398 174 HA THR 25 HA THR 25 -7.935 1.849 6.242 175 HB THR 25 HB THR 25 -9.897 2.075 4.086 176 HG1 THR 25 HG1 THR 25 -11.309 2.376 5.870 177 1HG2 THR 25 1HG2 THR 25 -11.097 0.084 5.238 178 2HG2 THR 25 2HG2 THR 25 -9.602 -0.364 4.436 179 3HG2 THR 25 3HG2 THR 25 -9.609 -0.115 6.188 180 H CYS 26 H CYS 26 -7.393 1.957 2.812 181 HA CYS 26 HA CYS 26 -6.578 -0.832 2.611 182 1HB CYS 26 1HB CYS 26 -5.871 1.437 0.674 183 2HB CYS 26 2HB CYS 26 -5.845 -0.290 0.363 184 H GLY 27 H GLY 27 -4.764 2.189 2.607 185 1HA GLY 27 1HA GLY 27 -2.258 0.932 2.935 186 2HA GLY 27 2HA GLY 27 -2.605 2.625 3.338 187 H ILE 28 H ILE 28 -4.758 1.395 5.301 188 HA ILE 28 HA ILE 28 -2.906 0.849 7.475 189 HB ILE 28 HB ILE 28 -5.931 1.035 7.348 190 1HG1 ILE 28 1HG1 ILE 28 -4.019 2.857 8.914 191 2HG1 ILE 28 2HG1 ILE 28 -4.295 3.173 7.206 192 1HG2 ILE 28 1HG2 ILE 28 -5.518 -0.505 9.079 193 2HG2 ILE 28 2HG2 ILE 28 -4.163 0.450 9.710 194 3HG2 ILE 28 3HG2 ILE 28 -5.846 1.030 9.861 195 1HD1 ILE 28 1HD1 ILE 28 -6.740 3.297 7.604 196 2HD1 ILE 28 2HD1 ILE 28 -6.459 3.104 9.342 197 3HD1 ILE 28 3HD1 ILE 28 -5.815 4.527 8.485 198 H LEU 29 H LEU 29 -5.632 -0.822 6.030 199 HA LEU 29 HA LEU 29 -5.421 -2.968 7.937 200 1HB LEU 29 1HB LEU 29 -6.921 -2.947 5.278 201 2HB LEU 29 2HB LEU 29 -7.022 -4.252 6.467 202 HG LEU 29 HG LEU 29 -7.800 -1.384 6.952 203 1HD1 LEU 29 1HD2 LEU 29 -10.160 -2.288 6.896 204 2HD1 LEU 29 2HD2 LEU 29 -9.317 -2.576 5.362 205 3HD1 LEU 29 3HD2 LEU 29 -9.513 -3.897 6.529 206 1HD2 LEU 29 1HD1 LEU 29 -7.185 -2.383 9.101 207 2HD2 LEU 29 2HD1 LEU 29 -8.942 -2.287 9.012 208 3HD2 LEU 29 3HD1 LEU 29 -8.132 -3.842 8.735 209 H CYS 30 H CYS 30 -4.552 -2.380 4.677 210 HA CYS 30 HA CYS 30 -3.071 -4.920 4.291 211 1HB CYS 30 1HB CYS 30 -3.126 -2.563 2.396 212 2HB CYS 30 2HB CYS 30 -2.736 -4.225 2.081 213 H ASP 31 H ASP 31 -2.309 -1.975 5.855 214 HA ASP 31 HA ASP 31 -0.359 -0.984 6.438 215 1HB ASP 31 1HB ASP 31 0.814 -3.757 5.916 216 2HB ASP 31 2HB ASP 31 1.591 -2.455 6.797 217 HD2 ASP 31 HD2 ASP 31 -1.167 -4.582 6.799 218 H CYS 32 H CYS 32 -1.082 -0.316 3.950 219 HA CYS 32 HA CYS 32 1.528 -0.068 2.409 220 1HB CYS 32 1HB CYS 32 -1.148 0.723 1.244 221 2HB CYS 32 2HB CYS 32 0.398 0.632 0.485 222 H ILE 33 H ILE 33 2.331 2.088 1.839 223 HA ILE 33 HA ILE 33 1.599 3.982 4.072 224 HB ILE 33 HB ILE 33 4.048 4.354 4.252 225 1HG1 ILE 33 1HG1 ILE 33 4.402 1.872 2.522 226 2HG1 ILE 33 2HG1 ILE 33 4.520 3.494 1.844 227 1HG2 ILE 33 1HG2 ILE 33 2.808 2.838 5.739 228 2HG2 ILE 33 2HG2 ILE 33 3.192 1.471 4.678 229 3HG2 ILE 33 3HG2 ILE 33 4.486 2.342 5.530 230 1HD1 ILE 33 1HD1 ILE 33 6.388 4.049 3.267 231 2HD1 ILE 33 2HD1 ILE 33 6.245 2.525 4.150 232 3HD1 ILE 33 3HD1 ILE 33 6.723 2.512 2.448 233 H HIS 34 H HIS 34 3.473 5.937 3.366 234 HA HIS 34 HA HIS 34 3.042 6.584 0.577 235 1HB HIS 34 1HB HIS 34 1.212 7.809 1.784 236 2HB HIS 34 2HB HIS 34 2.428 8.612 2.781 237 HD1 HIS 34 HD1 HIS 34 0.706 8.786 -0.514 238 HD2 HIS 34 HD2 HIS 34 4.198 10.362 1.271 239 HE1 HIS 34 HE1 HIS 34 1.495 10.733 -1.976 240 HE2 HIS 34 HE2 HIS 34 3.624 11.692 -0.909 241 H VAL 35 H VAL 35 4.939 6.805 -0.266 242 HA VAL 35 HA VAL 35 7.165 7.944 1.364 243 HB VAL 35 HB VAL 35 8.676 7.051 -0.147 244 1HG1 VAL 35 1HG1 VAL 35 8.780 4.870 0.596 245 2HG1 VAL 35 2HG1 VAL 35 8.148 5.873 1.898 246 3HG1 VAL 35 3HG1 VAL 35 7.039 4.819 0.939 247 1HG2 VAL 35 1HG2 VAL 35 7.695 6.620 -2.235 248 2HG2 VAL 35 2HG2 VAL 35 8.094 5.030 -1.557 249 3HG2 VAL 35 3HG2 VAL 35 6.425 5.584 -1.502 250 H THR 36 H THR 36 8.299 9.500 0.632 251 HA THR 36 HA THR 36 7.983 10.469 -2.136 252 HB THR 36 HB THR 36 8.703 12.726 -1.505 253 HG1 THR 36 HG1 THR 36 9.644 12.203 0.523 254 1HG2 THR 36 1HG2 THR 36 6.545 13.482 -0.655 255 2HG2 THR 36 2HG2 THR 36 6.304 12.145 -1.809 256 3HG2 THR 36 3HG2 THR 36 6.163 11.845 -0.059 257 H THR 37 H THR 37 9.229 8.230 -1.416 258 HA THR 37 HA THR 37 11.834 8.344 -0.639 259 HB THR 37 HB THR 37 11.984 6.152 -1.780 260 HG1 THR 37 HG1 THR 37 10.032 5.211 -2.065 261 1HG2 THR 37 1HG2 THR 37 10.958 5.038 0.118 262 2HG2 THR 37 2HG2 THR 37 12.171 6.254 0.496 263 3HG2 THR 37 3HG2 THR 37 10.489 6.637 0.757 264 H THR 38 H THR 38 13.226 7.397 -2.310 265 HA THR 38 HA THR 38 13.623 8.360 -5.033 266 HB THR 38 HB THR 38 15.021 6.279 -5.112 267 HG1 THR 38 HG1 THR 38 14.454 6.076 -2.362 268 1HG2 THR 38 1HG2 THR 38 15.684 8.142 -2.788 269 2HG2 THR 38 2HG2 THR 38 16.826 7.119 -3.679 270 3HG2 THR 38 3HG2 THR 38 16.019 8.465 -4.506 271 H THR 39 H THR 39 12.310 5.284 -3.495 272 HA THR 39 HA THR 39 10.370 4.587 -5.431 273 HB THR 39 HB THR 39 12.645 2.839 -5.012 274 HG1 THR 39 HG1 THR 39 12.775 4.833 -7.014 275 1HG2 THR 39 1HG2 THR 39 10.804 3.310 -7.359 276 2HG2 THR 39 2HG2 THR 39 12.140 2.126 -7.377 277 3HG2 THR 39 3HG2 THR 39 10.798 1.917 -6.240 278 H CYS 40 H CYS 40 9.791 2.418 -4.778 279 HA CYS 40 HA CYS 40 8.723 2.175 -2.274 280 1HB CYS 40 1HB CYS 40 9.527 0.161 -4.428 281 2HB CYS 40 2HB CYS 40 8.858 -0.451 -2.940 282 HA PRO 41 HA PRO 41 12.472 1.292 0.138 283 1HB PRO 41 1HB PRO 41 11.401 1.343 2.618 284 2HB PRO 41 2HB PRO 41 11.525 2.802 1.596 285 1HG PRO 41 1HG PRO 41 9.127 0.974 1.917 286 2HG PRO 41 2HG PRO 41 9.168 2.753 2.084 287 1HD PRO 41 1HD PRO 41 8.388 1.622 -0.234 288 2HD PRO 41 2HD PRO 41 9.424 3.063 -0.264 289 H SER 42 H SER 42 13.110 -0.111 1.869 290 HA SER 42 HA SER 42 12.938 -2.907 1.370 291 1HB SER 42 1HB SER 42 13.718 -1.286 3.839 292 2HB SER 42 2HB SER 42 13.990 -3.030 3.639 293 HG SER 42 HG SER 42 15.046 -0.976 1.980 294 H SER 43 H SER 43 11.017 -0.651 3.395 295 HA SER 43 HA SER 43 9.933 -2.792 5.095 296 1HB SER 43 2HB SER 43 10.439 -0.562 5.982 297 2HB SER 43 1HB SER 43 9.131 0.024 4.962 298 HG SER 43 HG SER 43 7.772 -1.527 6.069 299 H HIS 44 H HIS 44 9.221 -1.135 2.191 300 HA HIS 44 HA HIS 44 6.557 -2.510 1.790 301 1HB HIS 44 1HB HIS 44 6.951 0.460 1.579 302 2HB HIS 44 2HB HIS 44 5.552 -0.452 1.035 303 HD1 HIS 44 HD1 HIS 44 7.378 0.506 4.241 304 HD2 HIS 44 HD2 HIS 44 3.879 -1.438 2.974 305 HE1 HIS 44 HE1 HIS 44 6.008 0.017 6.333 306 HE2 HIS 44 HE2 HIS 44 3.844 -1.165 5.582 307 HA PRO 45 HA PRO 45 9.341 -2.705 -1.893 308 1HB PRO 45 1HB PRO 45 9.016 -5.323 -2.591 309 2HB PRO 45 2HB PRO 45 10.039 -4.799 -1.227 310 1HG PRO 45 1HG PRO 45 7.154 -5.733 -1.094 311 2HG PRO 45 2HG PRO 45 8.537 -6.334 -0.141 312 1HD PRO 45 1HD PRO 45 6.877 -4.439 0.847 313 2HD PRO 45 2HD PRO 45 8.626 -4.325 1.150 314 H SER 46 H SER 46 5.807 -3.696 -1.754 315 HA SER 46 HA SER 46 5.811 -4.127 -4.653 316 1HB SER 46 1HB SER 46 4.605 -5.680 -3.418 317 2HB SER 46 2HB SER 46 3.757 -4.466 -2.474 318 HG SER 46 HG SER 46 2.778 -3.831 -4.496 319 HXT SER 46 HO OH 47 6.215 -2.168 -5.537 Start of MODEL 11 1 1H LYS 1 1H LYS 1 1.883 8.784 -4.084 2 2H LYS 1 2H LYS 1 3.216 9.445 -3.372 3 3H LYS 1 3H LYS 1 3.119 9.358 -5.014 4 HA LYS 1 HA LYS 1 3.124 7.033 -4.971 5 1HB LYS 1 1HB LYS 1 5.335 8.710 -4.543 6 2HB LYS 1 2HB LYS 1 5.557 7.435 -3.356 7 1HG LYS 1 1HG LYS 1 5.206 7.041 -6.351 8 2HG LYS 1 2HG LYS 1 6.710 6.972 -5.426 9 1HD LYS 1 1HD LYS 1 5.668 5.062 -4.064 10 2HD LYS 1 2HD LYS 1 4.358 5.048 -5.242 11 1HE LYS 1 1HE LYS 1 5.868 3.384 -6.009 12 2HE LYS 1 2HE LYS 1 6.155 4.769 -7.069 13 1HZ LYS 1 1HZ LYS 1 7.771 4.036 -4.730 14 2HZ LYS 1 2HZ LYS 1 8.173 3.766 -6.302 15 3HZ LYS 1 3HZ LYS 1 8.074 5.306 -5.735 16 H SER 2 H SER 2 2.633 5.181 -3.914 17 HA SER 2 HA SER 2 2.509 4.961 -0.944 18 1HB SER 2 1HB SER 2 0.131 4.640 -2.835 19 2HB SER 2 2HB SER 2 0.162 4.141 -1.138 20 HG SER 2 HG SER 2 -0.750 6.207 -1.408 21 H CYS 3 H CYS 3 3.424 3.169 -0.401 22 HA CYS 3 HA CYS 3 3.811 1.020 -2.424 23 1HB CYS 3 1HB CYS 3 5.611 2.181 -0.296 24 2HB CYS 3 2HB CYS 3 5.980 0.738 -1.236 25 H CYS 4 H CYS 4 3.552 -1.171 -1.721 26 HA CYS 4 HA CYS 4 2.355 -1.618 0.932 27 1HB CYS 4 1HB CYS 4 2.080 -2.904 -1.793 28 2HB CYS 4 2HB CYS 4 1.412 -3.569 -0.347 29 H ARG 5 H ARG 5 2.855 -3.291 2.153 30 HA ARG 5 HA ARG 5 5.540 -4.010 1.799 31 1HB ARG 5 1HB ARG 5 5.564 -5.218 3.826 32 2HB ARG 5 2HB ARG 5 4.924 -3.572 3.949 33 1HG ARG 5 1HG ARG 5 2.590 -4.563 3.990 34 2HG ARG 5 2HG ARG 5 3.349 -6.179 4.031 35 1HD ARG 5 1HD ARG 5 4.724 -5.417 6.000 36 2HD ARG 5 2HD ARG 5 3.889 -3.859 5.953 37 HE ARG 5 HE ARG 5 1.904 -5.876 6.099 38 1HH1 ARG 5 1HH1 ARG 5 4.461 -4.559 8.213 39 2HH1 ARG 5 2HH1 ARG 5 3.603 -4.964 9.678 40 1HH2 ARG 5 1HH2 ARG 5 0.820 -6.363 8.039 41 2HH2 ARG 5 2HH2 ARG 5 1.539 -5.975 9.584 42 H ASN 6 H ASN 6 3.088 -5.347 0.219 43 HA ASN 6 HA ASN 6 4.800 -6.708 -1.186 44 1HB ASN 6 1HB ASN 6 3.937 -9.155 -0.968 45 2HB ASN 6 2HB ASN 6 5.078 -8.582 0.219 46 1HD2 ASN 6 2HD2 ASN 6 4.137 -10.544 1.232 47 2HD2 ASN 6 1HD2 ASN 6 2.756 -10.314 2.302 48 H THR 7 H THR 7 3.785 -8.190 -2.660 49 HA THR 7 HA THR 7 2.019 -6.587 -4.340 50 HB THR 7 HB THR 7 3.118 -9.286 -4.617 51 HG1 THR 7 HG1 THR 7 4.471 -8.178 -6.123 52 1HG2 THR 7 1HG2 THR 7 2.430 -8.859 -7.054 53 2HG2 THR 7 2HG2 THR 7 1.070 -9.076 -5.925 54 3HG2 THR 7 3HG2 THR 7 1.536 -7.429 -6.447 55 H LEU 8 H LEU 8 1.786 -9.231 -2.038 56 HA LEU 8 HA LEU 8 -0.904 -10.052 -2.251 57 1HB LEU 8 1HB LEU 8 1.386 -10.479 -0.653 58 2HB LEU 8 2HB LEU 8 0.421 -9.638 0.440 59 HG LEU 8 HG LEU 8 -0.460 -12.228 -0.858 60 1HD1 LEU 8 1HD2 LEU 8 -0.241 -13.076 1.472 61 2HD1 LEU 8 2HD2 LEU 8 1.306 -12.431 0.892 62 3HD1 LEU 8 3HD2 LEU 8 0.308 -11.480 2.012 63 1HD2 LEU 8 1HD1 LEU 8 -1.866 -10.372 1.135 64 2HD2 LEU 8 2HD1 LEU 8 -2.431 -10.807 -0.491 65 3HD2 LEU 8 3HD1 LEU 8 -2.386 -12.028 0.782 66 H ALA 9 H ALA 9 0.818 -7.556 -0.619 67 HA ALA 9 HA ALA 9 -1.539 -6.641 0.928 68 1HB ALA 9 1HB ALA 9 0.451 -6.362 2.047 69 2HB ALA 9 2HB ALA 9 1.196 -5.481 0.672 70 3HB ALA 9 3HB ALA 9 -0.110 -4.726 1.604 71 H ARG 10 H ARG 10 0.262 -5.438 -1.758 72 HA ARG 10 HA ARG 10 -1.177 -3.308 -2.766 73 1HB ARG 10 1HB ARG 10 1.049 -4.013 -3.390 74 2HB ARG 10 2HB ARG 10 0.417 -5.599 -3.782 75 1HG ARG 10 1HG ARG 10 1.095 -4.316 -5.782 76 2HG ARG 10 2HG ARG 10 -0.575 -4.902 -5.800 77 1HD ARG 10 1HD ARG 10 -0.374 -2.615 -6.508 78 2HD ARG 10 2HD ARG 10 -1.403 -2.834 -5.046 79 HE ARG 10 HE ARG 10 1.176 -2.151 -4.163 80 1HH1 ARG 10 1HH1 ARG 10 -1.544 -0.548 -5.811 81 2HH1 ARG 10 2HH1 ARG 10 -1.175 1.007 -5.107 82 1HH2 ARG 10 1HH2 ARG 10 1.626 -0.131 -3.287 83 2HH2 ARG 10 2HH2 ARG 10 0.645 1.256 -3.698 84 H ASN 11 H ASN 11 -1.700 -6.761 -3.050 85 HA ASN 11 HA ASN 11 -3.974 -6.483 -4.899 86 1HB ASN 11 1HB ASN 11 -3.015 -8.885 -3.303 87 2HB ASN 11 2HB ASN 11 -4.423 -8.902 -4.363 88 1HD2 ASN 11 2HD2 ASN 11 -2.387 -10.678 -4.826 89 2HD2 ASN 11 1HD2 ASN 11 -1.557 -10.238 -6.305 90 H CYS 12 H CYS 12 -3.778 -7.254 -1.408 91 HA CYS 12 HA CYS 12 -6.371 -6.902 -0.545 92 1HB CYS 12 1HB CYS 12 -4.730 -7.716 0.945 93 2HB CYS 12 2HB CYS 12 -3.679 -6.346 0.693 94 H TYR 13 H TYR 13 -3.938 -4.461 -1.129 95 HA TYR 13 HA TYR 13 -5.554 -2.225 -0.301 96 1HB TYR 13 1HB TYR 13 -3.132 -2.148 -0.240 97 2HB TYR 13 2HB TYR 13 -3.017 -2.441 -1.966 98 HD1 TYR 13 HD1 TYR 13 -3.537 -0.673 -3.634 99 HD2 TYR 13 HD2 TYR 13 -3.355 0.103 0.615 100 HE1 TYR 13 HE1 TYR 13 -3.191 1.738 -4.086 101 HE2 TYR 13 HE2 TYR 13 -2.999 2.512 0.163 102 HH TYR 13 HH TYR 13 -2.734 4.144 -1.453 103 H ASN 14 H ASN 14 -4.930 -3.532 -3.515 104 HA ASN 14 HA ASN 14 -6.521 -1.602 -4.969 105 1HB ASN 14 1HB ASN 14 -5.623 -4.430 -5.682 106 2HB ASN 14 2HB ASN 14 -6.384 -3.301 -6.803 107 1HD2 ASN 14 2HD2 ASN 14 -3.676 -4.593 -6.918 108 2HD2 ASN 14 1HD2 ASN 14 -2.554 -3.258 -7.072 109 H ALA 15 H ALA 15 -7.052 -4.549 -3.240 110 HA ALA 15 HA ALA 15 -9.785 -5.010 -4.050 111 1HB ALA 15 1HB ALA 15 -8.389 -6.878 -3.339 112 2HB ALA 15 2HB ALA 15 -8.226 -6.156 -1.719 113 3HB ALA 15 3HB ALA 15 -9.807 -6.701 -2.280 114 H CYS 16 H CYS 16 -8.206 -3.391 -1.147 115 HA CYS 16 HA CYS 16 -10.769 -3.001 0.153 116 1HB CYS 16 1HB CYS 16 -9.126 -2.910 1.708 117 2HB CYS 16 2HB CYS 16 -7.911 -2.250 0.628 118 H ARG 17 H ARG 17 -8.943 -1.436 -2.392 119 HA ARG 17 HA ARG 17 -10.639 0.969 -2.353 120 1HB ARG 17 2HB ARG 17 -8.091 0.912 -2.871 121 2HB ARG 17 1HB ARG 17 -8.565 0.253 -4.416 122 1HG ARG 17 1HG ARG 17 -8.334 2.483 -4.901 123 2HG ARG 17 2HG ARG 17 -10.069 2.417 -4.589 124 1HD ARG 17 1HD ARG 17 -7.871 3.294 -2.640 125 2HD ARG 17 2HD ARG 17 -8.961 4.381 -3.486 126 HE ARG 17 HE ARG 17 -9.560 2.576 -1.225 127 1HH1 ARG 17 1HH1 ARG 17 -10.975 4.860 -3.576 128 2HH1 ARG 17 2HH1 ARG 17 -12.476 4.974 -2.687 129 1HH2 ARG 17 1HH2 ARG 17 -11.498 2.795 -0.101 130 2HH2 ARG 17 2HH2 ARG 17 -12.771 3.813 -0.726 131 H PHE 18 H PHE 18 -10.581 -2.191 -3.888 132 HA PHE 18 HA PHE 18 -12.611 -1.734 -5.874 133 1HB PHE 18 1HB PHE 18 -11.138 -3.884 -5.439 134 2HB PHE 18 2HB PHE 18 -12.323 -4.313 -4.269 135 HD1 PHE 18 HD1 PHE 18 -11.719 -3.957 -7.876 136 HD2 PHE 18 HD2 PHE 18 -14.662 -4.851 -4.837 137 HE1 PHE 18 HE1 PHE 18 -13.203 -4.962 -9.601 138 HE2 PHE 18 HE2 PHE 18 -16.153 -5.820 -6.563 139 HZ PHE 18 HZ PHE 18 -15.430 -5.882 -8.949 140 H THR 19 H THR 19 -12.646 -3.029 -2.501 141 HA THR 19 HA THR 19 -15.413 -3.010 -2.023 142 HB THR 19 HB THR 19 -14.820 -3.400 0.202 143 HG1 THR 19 HG1 THR 19 -12.453 -2.153 -0.376 144 1HG2 THR 19 1HG2 THR 19 -13.397 -4.861 -1.898 145 2HG2 THR 19 2HG2 THR 19 -12.513 -4.867 -0.365 146 3HG2 THR 19 3HG2 THR 19 -14.185 -5.441 -0.457 147 H GLY 20 H GLY 20 -13.241 -0.318 -2.101 148 1HA GLY 20 1HA GLY 20 -13.645 1.891 -1.979 149 2HA GLY 20 2HA GLY 20 -15.385 1.573 -2.078 150 H GLY 21 H GLY 21 -13.711 -0.136 0.478 151 1HA GLY 21 1HA GLY 21 -14.686 0.995 2.754 152 2HA GLY 21 2HA GLY 21 -13.018 0.421 2.605 153 H SER 22 H SER 22 -11.229 2.095 2.638 154 HA SER 22 HA SER 22 -11.655 4.638 1.555 155 1HB SER 22 2HB SER 22 -10.429 4.298 4.216 156 2HB SER 22 1HB SER 22 -10.948 5.690 3.335 157 HG SER 22 HG SER 22 -13.136 4.990 3.702 158 H GLN 23 H GLN 23 -9.526 5.546 1.291 159 HA GLN 23 HA GLN 23 -7.572 3.615 0.332 160 1HB GLN 23 1HB GLN 23 -8.026 5.679 -0.910 161 2HB GLN 23 2HB GLN 23 -7.296 6.639 0.384 162 1HG GLN 23 1HG GLN 23 -5.142 5.451 0.071 163 2HG GLN 23 2HG GLN 23 -5.887 4.422 -1.166 164 1HE2 GLN 23 2HE2 GLN 23 -3.892 5.340 -2.335 165 2HE2 GLN 23 1HE2 GLN 23 -4.124 6.835 -3.222 166 HA PRO 24 HA PRO 24 -5.263 5.096 4.407 167 1HB PRO 24 1HB PRO 24 -7.934 5.590 5.869 168 2HB PRO 24 2HB PRO 24 -6.349 6.204 6.286 169 1HG PRO 24 1HG PRO 24 -8.097 7.799 4.960 170 2HG PRO 24 2HG PRO 24 -6.443 7.691 4.264 171 1HD PRO 24 1HD PRO 24 -8.850 5.973 3.591 172 2HD PRO 24 2HD PRO 24 -7.940 6.953 2.446 173 H THR 25 H THR 25 -8.454 3.807 4.800 174 HA THR 25 HA THR 25 -7.921 1.597 6.488 175 HB THR 25 HB THR 25 -9.900 2.011 4.381 176 HG1 THR 25 HG1 THR 25 -10.124 1.742 7.174 177 1HG2 THR 25 1HG2 THR 25 -11.098 -0.094 5.140 178 2HG2 THR 25 2HG2 THR 25 -9.563 -0.457 4.369 179 3HG2 THR 25 3HG2 THR 25 -9.658 -0.464 6.129 180 H CYS 26 H CYS 26 -7.422 1.868 3.051 181 HA CYS 26 HA CYS 26 -6.574 -0.903 2.734 182 1HB CYS 26 1HB CYS 26 -5.842 1.430 0.887 183 2HB CYS 26 2HB CYS 26 -5.832 -0.283 0.520 184 H GLY 27 H GLY 27 -4.765 2.105 2.770 185 1HA GLY 27 1HA GLY 27 -2.227 0.958 3.115 186 2HA GLY 27 2HA GLY 27 -2.654 2.609 3.576 187 H ILE 28 H ILE 28 -4.753 1.198 5.491 188 HA ILE 28 HA ILE 28 -2.861 0.600 7.633 189 HB ILE 28 HB ILE 28 -5.886 0.771 7.553 190 1HG1 ILE 28 1HG1 ILE 28 -3.988 2.556 9.183 191 2HG1 ILE 28 2HG1 ILE 28 -4.253 2.925 7.485 192 1HG2 ILE 28 1HG2 ILE 28 -5.461 -0.825 9.225 193 2HG2 ILE 28 2HG2 ILE 28 -4.122 0.134 9.895 194 3HG2 ILE 28 3HG2 ILE 28 -5.818 0.676 10.055 195 1HD1 ILE 28 1HD1 ILE 28 -6.421 2.779 9.603 196 2HD1 ILE 28 2HD1 ILE 28 -5.796 4.228 8.786 197 3HD1 ILE 28 3HD1 ILE 28 -6.703 3.012 7.867 198 H LEU 29 H LEU 29 -5.580 -1.026 6.127 199 HA LEU 29 HA LEU 29 -5.366 -3.264 7.912 200 1HB LEU 29 1HB LEU 29 -6.810 -3.105 5.224 201 2HB LEU 29 2HB LEU 29 -6.903 -4.501 6.299 202 HG LEU 29 HG LEU 29 -7.775 -1.700 6.985 203 1HD1 LEU 29 1HD1 LEU 29 -9.227 -2.803 5.279 204 2HD1 LEU 29 2HD1 LEU 29 -9.398 -4.221 6.339 205 3HD1 LEU 29 3HD1 LEU 29 -10.097 -2.664 6.820 206 1HD2 LEU 29 1HD2 LEU 29 -8.075 -4.288 8.579 207 2HD2 LEU 29 2HD2 LEU 29 -7.167 -2.841 9.067 208 3HD2 LEU 29 3HD2 LEU 29 -8.921 -2.778 8.957 209 H CYS 30 H CYS 30 -4.535 -2.569 4.663 210 HA CYS 30 HA CYS 30 -2.890 -4.980 4.192 211 1HB CYS 30 1HB CYS 30 -2.970 -2.527 2.440 212 2HB CYS 30 2HB CYS 30 -2.552 -4.170 2.023 213 H ASP 31 H ASP 31 -2.268 -2.117 5.948 214 HA ASP 31 HA ASP 31 -0.454 -1.081 6.665 215 1HB ASP 31 1HB ASP 31 0.100 -3.667 7.049 216 2HB ASP 31 2HB ASP 31 1.350 -3.367 5.857 217 HD2 ASP 31 HD2 ASP 31 3.326 -1.460 8.062 218 H CYS 32 H CYS 32 -1.129 -0.441 4.021 219 HA CYS 32 HA CYS 32 1.516 -0.141 2.559 220 1HB CYS 32 1HB CYS 32 -1.136 0.751 1.413 221 2HB CYS 32 2HB CYS 32 0.411 0.639 0.650 222 H ILE 33 H ILE 33 2.306 2.054 1.919 223 HA ILE 33 HA ILE 33 1.652 4.008 4.112 224 HB ILE 33 HB ILE 33 4.103 4.417 4.194 225 1HG1 ILE 33 1HG1 ILE 33 4.432 1.844 2.622 226 2HG1 ILE 33 2HG1 ILE 33 4.502 3.416 1.822 227 1HG2 ILE 33 1HG2 ILE 33 2.944 2.979 5.809 228 2HG2 ILE 33 2HG2 ILE 33 3.268 1.566 4.795 229 3HG2 ILE 33 3HG2 ILE 33 4.610 2.454 5.539 230 1HD1 ILE 33 1HD1 ILE 33 6.411 4.088 3.164 231 2HD1 ILE 33 2HD1 ILE 33 6.330 2.602 4.118 232 3HD1 ILE 33 3HD1 ILE 33 6.738 2.521 2.398 233 H HIS 34 H HIS 34 3.485 5.942 3.250 234 HA HIS 34 HA HIS 34 2.936 6.494 0.468 235 1HB HIS 34 1HB HIS 34 1.082 7.676 1.671 236 2HB HIS 34 2HB HIS 34 2.271 8.556 2.627 237 HD1 HIS 34 HD1 HIS 34 0.430 8.633 -0.584 238 HD2 HIS 34 HD2 HIS 34 3.991 10.291 0.977 239 HE1 HIS 34 HE1 HIS 34 1.130 10.541 -2.134 240 HE2 HIS 34 HE2 HIS 34 3.297 11.546 -1.206 241 H VAL 35 H VAL 35 4.794 6.862 -0.437 242 HA VAL 35 HA VAL 35 7.030 7.987 1.193 243 HB VAL 35 HB VAL 35 8.527 7.094 -0.309 244 1HG1 VAL 35 1HG1 VAL 35 6.966 4.860 0.803 245 2HG1 VAL 35 2HG1 VAL 35 8.695 4.910 0.376 246 3HG1 VAL 35 3HG1 VAL 35 8.112 5.939 1.691 247 1HG2 VAL 35 1HG2 VAL 35 7.495 6.725 -2.413 248 2HG2 VAL 35 2HG2 VAL 35 8.103 5.189 -1.812 249 3HG2 VAL 35 3HG2 VAL 35 6.369 5.525 -1.687 250 H THR 36 H THR 36 8.165 9.542 0.471 251 HA THR 36 HA THR 36 7.925 10.436 -2.334 252 HB THR 36 HB THR 36 8.748 12.661 -1.726 253 HG1 THR 36 HG1 THR 36 8.662 13.289 0.472 254 1HG2 THR 36 1HG2 THR 36 6.299 12.192 -1.980 255 2HG2 THR 36 2HG2 THR 36 6.176 11.931 -0.235 256 3HG2 THR 36 3HG2 THR 36 6.620 13.532 -0.861 257 H THR 37 H THR 37 9.003 8.182 -1.638 258 HA THR 37 HA THR 37 11.778 8.294 -1.094 259 HB THR 37 HB THR 37 10.359 5.926 -1.803 260 HG1 THR 37 HG1 THR 37 11.300 7.025 0.685 261 1HG2 THR 37 1HG2 THR 37 12.257 4.830 -0.514 262 2HG2 THR 37 2HG2 THR 37 12.663 5.366 -2.119 263 3HG2 THR 37 3HG2 THR 37 13.144 6.349 -0.717 264 H THR 38 H THR 38 12.832 7.048 -2.788 265 HA THR 38 HA THR 38 12.860 8.107 -5.541 266 HB THR 38 HB THR 38 14.448 5.893 -4.446 267 HG1 THR 38 HG1 THR 38 16.069 7.501 -4.254 268 1HG2 THR 38 1HG2 THR 38 16.000 6.376 -6.334 269 2HG2 THR 38 2HG2 THR 38 14.407 5.897 -6.938 270 3HG2 THR 38 3HG2 THR 38 14.868 7.611 -6.931 271 H THR 39 H THR 39 12.010 4.971 -3.912 272 HA THR 39 HA THR 39 10.288 3.963 -5.970 273 HB THR 39 HB THR 39 12.433 2.319 -4.925 274 HG1 THR 39 HG1 THR 39 13.698 4.000 -5.729 275 1HG2 THR 39 1HG2 THR 39 11.098 2.469 -7.638 276 2HG2 THR 39 2HG2 THR 39 12.316 1.252 -7.181 277 3HG2 THR 39 3HG2 THR 39 10.750 1.283 -6.356 278 H CYS 40 H CYS 40 9.600 1.908 -5.042 279 HA CYS 40 HA CYS 40 8.576 2.268 -2.434 280 1HB CYS 40 1HB CYS 40 8.369 -0.049 -4.383 281 2HB CYS 40 2HB CYS 40 7.679 -0.142 -2.769 282 HA PRO 41 HA PRO 41 12.281 1.190 -0.413 283 1HB PRO 41 1HB PRO 41 11.523 1.470 2.186 284 2HB PRO 41 2HB PRO 41 11.535 2.826 1.039 285 1HG PRO 41 1HG PRO 41 9.157 1.083 1.767 286 2HG PRO 41 2HG PRO 41 9.264 2.865 1.815 287 1HD PRO 41 1HD PRO 41 8.226 1.690 -0.383 288 2HD PRO 41 2HD PRO 41 9.382 3.034 -0.541 289 H SER 42 H SER 42 13.185 -0.030 1.336 290 HA SER 42 HA SER 42 12.969 -2.846 1.220 291 1HB SER 42 1HB SER 42 13.986 -0.950 3.374 292 2HB SER 42 2HB SER 42 14.276 -2.704 3.362 293 HG SER 42 HG SER 42 16.009 -1.496 2.441 294 H SER 43 H SER 43 11.290 -0.374 3.199 295 HA SER 43 HA SER 43 10.334 -2.293 5.186 296 1HB SER 43 2HB SER 43 10.793 0.078 5.725 297 2HB SER 43 1HB SER 43 9.329 0.437 4.806 298 HG SER 43 HG SER 43 9.486 -1.289 7.031 299 H HIS 44 H HIS 44 9.362 -1.034 2.148 300 HA HIS 44 HA HIS 44 6.824 -2.606 2.147 301 1HB HIS 44 1HB HIS 44 6.897 0.369 1.628 302 2HB HIS 44 2HB HIS 44 5.551 -0.692 1.241 303 HD1 HIS 44 HD1 HIS 44 7.519 0.528 4.249 304 HD2 HIS 44 HD2 HIS 44 3.892 -1.375 3.293 305 HE1 HIS 44 HE1 HIS 44 6.306 0.179 6.433 306 HE2 HIS 44 HE2 HIS 44 4.020 -0.936 5.876 307 HA PRO 45 HA PRO 45 9.509 -2.756 -1.657 308 1HB PRO 45 1HB PRO 45 9.127 -5.407 -2.404 309 2HB PRO 45 2HB PRO 45 10.301 -4.819 -1.207 310 1HG PRO 45 1HG PRO 45 7.504 -5.851 -0.677 311 2HG PRO 45 2HG PRO 45 9.027 -6.364 0.110 312 1HD PRO 45 1HD PRO 45 7.497 -4.581 1.341 313 2HD PRO 45 2HD PRO 45 9.234 -4.239 1.238 314 H SER 46 H SER 46 5.965 -3.626 -1.672 315 HA SER 46 HA SER 46 6.033 -3.965 -4.578 316 1HB SER 46 1HB SER 46 4.692 -5.498 -3.447 317 2HB SER 46 2HB SER 46 3.924 -4.297 -2.438 318 HG SER 46 HG SER 46 2.971 -3.483 -4.394 319 HXT SER 46 HO OH 47 3.496 -2.250 -3.003 Start of MODEL 12 1 1H LYS 1 1H LYS 1 3.000 9.287 -3.116 2 2H LYS 1 2H LYS 1 2.740 9.373 -4.746 3 3H LYS 1 3H LYS 1 1.559 8.799 -3.746 4 HA LYS 1 HA LYS 1 2.601 7.049 -4.920 5 1HB LYS 1 1HB LYS 1 4.897 8.497 -4.700 6 2HB LYS 1 2HB LYS 1 5.166 7.333 -3.409 7 1HG LYS 1 1HG LYS 1 4.655 6.707 -6.341 8 2HG LYS 1 2HG LYS 1 6.192 6.672 -5.475 9 1HD LYS 1 1HD LYS 1 4.995 4.894 -3.915 10 2HD LYS 1 2HD LYS 1 3.852 4.762 -5.261 11 1HE LYS 1 1HE LYS 1 5.516 3.057 -5.586 12 2HE LYS 1 2HE LYS 1 5.858 4.316 -6.787 13 1HZ LYS 1 1HZ LYS 1 7.803 3.542 -5.692 14 2HZ LYS 1 2HZ LYS 1 7.558 5.134 -5.331 15 3HZ LYS 1 3HZ LYS 1 7.222 3.969 -4.212 16 H SER 2 H SER 2 2.204 5.106 -4.044 17 HA SER 2 HA SER 2 2.167 4.637 -1.083 18 1HB SER 2 1HB SER 2 0.083 3.404 -1.371 19 2HB SER 2 2HB SER 2 -0.134 5.108 -1.804 20 HG SER 2 HG SER 2 0.335 2.975 -3.627 21 H CYS 3 H CYS 3 3.137 2.755 -0.511 22 HA CYS 3 HA CYS 3 3.567 0.734 -2.595 23 1HB CYS 3 1HB CYS 3 5.563 2.279 -2.532 24 2HB CYS 3 2HB CYS 3 5.925 1.591 -0.939 25 H CYS 4 H CYS 4 3.680 -1.440 -1.797 26 HA CYS 4 HA CYS 4 2.659 -1.783 0.954 27 1HB CYS 4 1HB CYS 4 2.217 -3.132 -1.712 28 2HB CYS 4 2HB CYS 4 1.682 -3.810 -0.223 29 H ARG 5 H ARG 5 3.123 -3.542 2.168 30 HA ARG 5 HA ARG 5 5.817 -4.236 1.802 31 1HB ARG 5 1HB ARG 5 5.837 -5.325 3.889 32 2HB ARG 5 2HB ARG 5 5.213 -3.673 3.913 33 1HG ARG 5 1HG ARG 5 2.844 -4.718 3.951 34 2HG ARG 5 2HG ARG 5 3.660 -6.275 4.222 35 1HD ARG 5 1HD ARG 5 4.992 -5.106 6.080 36 2HD ARG 5 2HD ARG 5 3.957 -3.695 5.847 37 HE ARG 5 HE ARG 5 2.276 -5.957 6.241 38 1HH1 ARG 5 1HH1 ARG 5 4.574 -4.019 8.152 39 2HH1 ARG 5 2HH1 ARG 5 3.804 -4.397 9.676 40 1HH2 ARG 5 1HH2 ARG 5 1.302 -6.438 8.245 41 2HH2 ARG 5 2HH2 ARG 5 1.946 -5.776 9.728 42 H ASN 6 H ASN 6 3.194 -5.626 0.394 43 HA ASN 6 HA ASN 6 4.844 -7.070 -0.987 44 1HB ASN 6 1HB ASN 6 3.536 -9.463 -0.562 45 2HB ASN 6 2HB ASN 6 5.093 -9.062 0.136 46 1HD2 ASN 6 2HD2 ASN 6 1.763 -7.995 1.095 47 2HD2 ASN 6 1HD2 ASN 6 1.874 -8.630 2.716 48 H THR 7 H THR 7 3.819 -8.454 -2.529 49 HA THR 7 HA THR 7 2.029 -6.858 -4.154 50 HB THR 7 HB THR 7 3.092 -9.567 -4.448 51 HG1 THR 7 HG1 THR 7 3.837 -7.052 -5.525 52 1HG2 THR 7 1HG2 THR 7 2.416 -9.110 -6.866 53 2HG2 THR 7 2HG2 THR 7 1.049 -9.309 -5.745 54 3HG2 THR 7 3HG2 THR 7 1.545 -7.671 -6.256 55 H LEU 8 H LEU 8 1.747 -9.474 -1.855 56 HA LEU 8 HA LEU 8 -0.982 -10.205 -2.023 57 1HB LEU 8 1HB LEU 8 1.310 -10.694 -0.447 58 2HB LEU 8 2HB LEU 8 0.414 -9.789 0.636 59 HG LEU 8 HG LEU 8 -0.615 -12.354 -0.615 60 1HD1 LEU 8 1HD2 LEU 8 -0.379 -13.218 1.702 61 2HD1 LEU 8 2HD2 LEU 8 1.184 -12.639 1.087 62 3HD1 LEU 8 3HD2 LEU 8 0.254 -11.648 2.233 63 1HD2 LEU 8 1HD1 LEU 8 -2.518 -10.858 -0.212 64 2HD2 LEU 8 2HD1 LEU 8 -2.489 -12.079 1.065 65 3HD2 LEU 8 3HD1 LEU 8 -1.902 -10.441 1.402 66 H ALA 9 H ALA 9 0.827 -7.754 -0.425 67 HA ALA 9 HA ALA 9 -1.486 -6.738 1.129 68 1HB ALA 9 1HB ALA 9 1.287 -5.673 0.849 69 2HB ALA 9 2HB ALA 9 0.009 -4.877 1.788 70 3HB ALA 9 3HB ALA 9 0.536 -6.533 2.219 71 H ARG 10 H ARG 10 0.352 -5.616 -1.572 72 HA ARG 10 HA ARG 10 -1.023 -3.457 -2.604 73 1HB ARG 10 1HB ARG 10 1.177 -4.257 -3.223 74 2HB ARG 10 2HB ARG 10 0.466 -5.808 -3.620 75 1HG ARG 10 1HG ARG 10 1.214 -4.521 -5.606 76 2HG ARG 10 2HG ARG 10 -0.471 -5.066 -5.639 77 1HD ARG 10 1HD ARG 10 -0.211 -2.784 -6.332 78 2HD ARG 10 2HD ARG 10 -1.249 -2.986 -4.870 79 HE ARG 10 HE ARG 10 1.307 -2.347 -3.944 80 1HH1 ARG 10 1HH1 ARG 10 -1.289 -0.697 -5.733 81 2HH1 ARG 10 2HH1 ARG 10 -0.894 0.866 -5.058 82 1HH2 ARG 10 1HH2 ARG 10 1.774 -0.331 -3.079 83 2HH2 ARG 10 2HH2 ARG 10 0.862 1.081 -3.566 84 H ASN 11 H ASN 11 -1.661 -6.896 -2.868 85 HA ASN 11 HA ASN 11 -3.888 -6.559 -4.770 86 1HB ASN 11 1HB ASN 11 -3.047 -8.974 -3.128 87 2HB ASN 11 2HB ASN 11 -4.453 -8.951 -4.197 88 1HD2 ASN 11 2HD2 ASN 11 -2.491 -10.822 -4.635 89 2HD2 ASN 11 1HD2 ASN 11 -1.645 -10.430 -6.120 90 H CYS 12 H CYS 12 -3.814 -7.309 -1.276 91 HA CYS 12 HA CYS 12 -6.402 -6.824 -0.494 92 1HB CYS 12 1HB CYS 12 -4.790 -7.721 1.020 93 2HB CYS 12 2HB CYS 12 -3.751 -6.317 0.877 94 H TYR 13 H TYR 13 -3.812 -4.509 -0.934 95 HA TYR 13 HA TYR 13 -5.294 -2.185 -0.188 96 1HB TYR 13 1HB TYR 13 -2.858 -2.210 -0.193 97 2HB TYR 13 2HB TYR 13 -2.826 -2.493 -1.928 98 HD1 TYR 13 HD1 TYR 13 -3.118 -0.674 -3.538 99 HD2 TYR 13 HD2 TYR 13 -3.264 0.017 0.709 100 HE1 TYR 13 HE1 TYR 13 -2.870 1.762 -3.934 101 HE2 TYR 13 HE2 TYR 13 -3.027 2.464 0.329 102 HH TYR 13 HH TYR 13 -2.741 3.874 -2.957 103 H ASN 14 H ASN 14 -4.801 -3.573 -3.402 104 HA ASN 14 HA ASN 14 -6.286 -1.553 -4.852 105 1HB ASN 14 1HB ASN 14 -5.500 -4.399 -5.609 106 2HB ASN 14 2HB ASN 14 -6.164 -3.198 -6.725 107 1HD2 ASN 14 2HD2 ASN 14 -3.544 -4.620 -6.852 108 2HD2 ASN 14 1HD2 ASN 14 -2.338 -3.355 -6.902 109 H ALA 15 H ALA 15 -6.961 -4.513 -3.202 110 HA ALA 15 HA ALA 15 -9.704 -4.838 -4.086 111 1HB ALA 15 1HB ALA 15 -8.375 -6.775 -3.331 112 2HB ALA 15 2HB ALA 15 -8.241 -6.041 -1.706 113 3HB ALA 15 3HB ALA 15 -9.825 -6.541 -2.320 114 H CYS 16 H CYS 16 -8.143 -3.303 -1.131 115 HA CYS 16 HA CYS 16 -10.723 -2.822 0.073 116 1HB CYS 16 1HB CYS 16 -9.083 -2.813 1.648 117 2HB CYS 16 2HB CYS 16 -7.866 -2.086 0.607 118 H ARG 17 H ARG 17 -8.627 -1.357 -2.339 119 HA ARG 17 HA ARG 17 -10.011 1.181 -2.447 120 1HB ARG 17 2HB ARG 17 -7.603 0.831 -3.159 121 2HB ARG 17 1HB ARG 17 -8.211 -0.074 -4.531 122 1HG ARG 17 1HG ARG 17 -7.794 1.978 -5.473 123 2HG ARG 17 2HG ARG 17 -9.514 2.126 -5.140 124 1HD ARG 17 1HD ARG 17 -7.196 3.213 -3.458 125 2HD ARG 17 2HD ARG 17 -8.252 4.172 -4.497 126 HE ARG 17 HE ARG 17 -8.866 2.910 -1.895 127 1HH1 ARG 17 1HH1 ARG 17 -10.226 4.755 -4.628 128 2HH1 ARG 17 2HH1 ARG 17 -11.758 4.993 -3.827 129 1HH2 ARG 17 1HH2 ARG 17 -10.864 3.259 -0.901 130 2HH2 ARG 17 2HH2 ARG 17 -12.111 4.178 -1.706 131 H PHE 18 H PHE 18 -10.397 -1.983 -4.011 132 HA PHE 18 HA PHE 18 -12.575 -1.323 -5.735 133 1HB PHE 18 1HB PHE 18 -11.228 -3.593 -5.409 134 2HB PHE 18 2HB PHE 18 -12.387 -3.955 -4.201 135 HD1 PHE 18 HD1 PHE 18 -11.885 -3.662 -7.797 136 HD2 PHE 18 HD2 PHE 18 -14.831 -4.161 -4.676 137 HE1 PHE 18 HE1 PHE 18 -13.541 -4.462 -9.481 138 HE2 PHE 18 HE2 PHE 18 -16.481 -4.956 -6.359 139 HZ PHE 18 HZ PHE 18 -15.836 -5.113 -8.758 140 H THR 19 H THR 19 -12.453 -2.643 -2.343 141 HA THR 19 HA THR 19 -15.202 -2.335 -1.842 142 HB THR 19 HB THR 19 -14.758 -3.036 0.262 143 HG1 THR 19 HG1 THR 19 -12.841 -2.857 1.350 144 1HG2 THR 19 1HG2 THR 19 -12.350 -4.450 -0.502 145 2HG2 THR 19 2HG2 THR 19 -13.949 -5.054 -0.166 146 3HG2 THR 19 3HG2 THR 19 -13.582 -4.475 -1.789 147 H GLY 20 H GLY 20 -15.870 -1.216 0.329 148 1HA GLY 20 1HA GLY 20 -15.816 1.702 -0.126 149 2HA GLY 20 2HA GLY 20 -16.868 0.785 0.956 150 H GLY 21 H GLY 21 -13.441 0.177 0.843 151 1HA GLY 21 1HA GLY 21 -12.818 1.410 3.453 152 2HA GLY 21 2HA GLY 21 -11.923 0.123 2.628 153 H SER 22 H SER 22 -11.974 3.387 3.100 154 HA SER 22 HA SER 22 -11.294 4.670 0.764 155 1HB SER 22 2HB SER 22 -10.645 5.339 3.549 156 2HB SER 22 1HB SER 22 -10.689 6.449 2.190 157 HG SER 22 HG SER 22 -12.893 5.062 3.284 158 H GLN 23 H GLN 23 -9.279 5.695 0.793 159 HA GLN 23 HA GLN 23 -7.248 3.768 0.007 160 1HB GLN 23 1HB GLN 23 -7.649 5.789 -1.338 161 2HB GLN 23 2HB GLN 23 -6.861 6.782 -0.104 162 1HG GLN 23 1HG GLN 23 -4.775 5.478 -0.361 163 2HG GLN 23 2HG GLN 23 -5.560 4.416 -1.537 164 1HE2 GLN 23 2HE2 GLN 23 -6.527 5.560 -3.532 165 2HE2 GLN 23 1HE2 GLN 23 -5.582 6.864 -4.209 166 HA PRO 24 HA PRO 24 -4.996 5.422 4.041 167 1HB PRO 24 1HB PRO 24 -7.698 6.052 5.388 168 2HB PRO 24 2HB PRO 24 -6.117 6.642 5.839 169 1HG PRO 24 1HG PRO 24 -7.775 8.212 4.365 170 2HG PRO 24 2HG PRO 24 -6.102 8.033 3.747 171 1HD PRO 24 1HD PRO 24 -8.538 6.355 3.048 172 2HD PRO 24 2HD PRO 24 -7.512 7.248 1.914 173 H THR 25 H THR 25 -8.235 4.209 4.432 174 HA THR 25 HA THR 25 -7.644 2.178 6.361 175 HB THR 25 HB THR 25 -9.751 2.413 4.343 176 HG1 THR 25 HG1 THR 25 -11.019 2.803 6.212 177 1HG2 THR 25 1HG2 THR 25 -10.932 0.487 5.594 178 2HG2 THR 25 2HG2 THR 25 -9.497 -0.029 4.718 179 3HG2 THR 25 3HG2 THR 25 -9.395 0.255 6.462 180 H CYS 26 H CYS 26 -7.353 2.110 2.889 181 HA CYS 26 HA CYS 26 -6.642 -0.705 2.750 182 1HB CYS 26 1HB CYS 26 -5.858 1.458 0.719 183 2HB CYS 26 2HB CYS 26 -5.991 -0.270 0.464 184 H GLY 27 H GLY 27 -4.737 2.241 2.719 185 1HA GLY 27 1HA GLY 27 -2.225 0.886 2.762 186 2HA GLY 27 2HA GLY 27 -2.460 2.581 3.210 187 H ILE 28 H ILE 28 -4.507 1.595 5.323 188 HA ILE 28 HA ILE 28 -2.612 0.884 7.387 189 HB ILE 28 HB ILE 28 -5.622 1.261 7.387 190 1HG1 ILE 28 1HG1 ILE 28 -3.546 2.979 8.856 191 2HG1 ILE 28 2HG1 ILE 28 -3.867 3.281 7.154 192 1HG2 ILE 28 1HG2 ILE 28 -5.261 -0.285 9.126 193 2HG2 ILE 28 2HG2 ILE 28 -3.819 0.576 9.691 194 3HG2 ILE 28 3HG2 ILE 28 -5.450 1.274 9.898 195 1HD1 ILE 28 1HD1 ILE 28 -5.944 3.372 9.365 196 2HD1 ILE 28 2HD1 ILE 28 -5.262 4.744 8.460 197 3HD1 ILE 28 3HD1 ILE 28 -6.286 3.552 7.634 198 H LEU 29 H LEU 29 -5.484 -0.655 6.093 199 HA LEU 29 HA LEU 29 -5.340 -2.748 8.061 200 1HB LEU 29 1HB LEU 29 -6.922 -2.718 5.452 201 2HB LEU 29 2HB LEU 29 -7.057 -3.993 6.670 202 HG LEU 29 HG LEU 29 -7.659 -1.087 7.111 203 1HD1 LEU 29 1HD1 LEU 29 -9.287 -2.247 5.585 204 2HD1 LEU 29 2HD1 LEU 29 -9.514 -3.517 6.795 205 3HD1 LEU 29 3HD1 LEU 29 -10.070 -1.875 7.135 206 1HD2 LEU 29 1HD2 LEU 29 -7.038 -2.055 9.256 207 2HD2 LEU 29 2HD2 LEU 29 -8.789 -1.899 9.231 208 3HD2 LEU 29 3HD2 LEU 29 -8.045 -3.488 8.952 209 H CYS 30 H CYS 30 -4.600 -2.400 4.735 210 HA CYS 30 HA CYS 30 -3.349 -5.043 4.374 211 1HB CYS 30 1HB CYS 30 -3.151 -2.631 2.539 212 2HB CYS 30 2HB CYS 30 -2.827 -4.297 2.160 213 H ASP 31 H ASP 31 -2.299 -2.169 5.925 214 HA ASP 31 HA ASP 31 -0.303 -1.275 6.427 215 1HB ASP 31 1HB ASP 31 0.696 -4.146 6.133 216 2HB ASP 31 2HB ASP 31 1.538 -2.831 6.946 217 HD2 ASP 31 HD2 ASP 31 -1.607 -4.654 8.746 218 H CYS 32 H CYS 32 -0.952 -0.692 3.969 219 HA CYS 32 HA CYS 32 1.618 -0.721 2.400 220 1HB CYS 32 1HB CYS 32 -1.017 -0.410 1.492 221 2HB CYS 32 2HB CYS 32 -0.389 1.242 1.546 222 H ILE 33 H ILE 33 2.321 1.802 1.804 223 HA ILE 33 HA ILE 33 1.747 3.567 4.134 224 HB ILE 33 HB ILE 33 4.180 4.308 3.953 225 1HG1 ILE 33 1HG1 ILE 33 4.560 1.628 2.561 226 2HG1 ILE 33 2HG1 ILE 33 4.518 3.165 1.685 227 1HG2 ILE 33 1HG2 ILE 33 3.721 1.465 4.909 228 2HG2 ILE 33 2HG2 ILE 33 4.999 2.568 5.451 229 3HG2 ILE 33 3HG2 ILE 33 3.310 2.930 5.806 230 1HD1 ILE 33 1HD1 ILE 33 6.783 2.447 2.068 231 2HD1 ILE 33 2HD1 ILE 33 6.462 3.928 3.011 232 3HD1 ILE 33 3HD1 ILE 33 6.521 2.355 3.818 233 H HIS 34 H HIS 34 3.039 5.766 3.296 234 HA HIS 34 HA HIS 34 2.477 6.154 0.454 235 1HB HIS 34 1HB HIS 34 0.568 7.199 1.687 236 2HB HIS 34 2HB HIS 34 1.705 8.187 2.600 237 HD1 HIS 34 HD1 HIS 34 3.337 9.777 0.926 238 HD2 HIS 34 HD2 HIS 34 -0.324 8.325 -0.589 239 HE1 HIS 34 HE1 HIS 34 2.744 11.196 -1.120 240 HE2 HIS 34 HE2 HIS 34 0.514 10.335 -2.039 241 H VAL 35 H VAL 35 4.368 6.446 -0.433 242 HA VAL 35 HA VAL 35 6.536 7.763 1.138 243 HB VAL 35 HB VAL 35 8.068 7.006 -0.404 244 1HG1 VAL 35 1HG1 VAL 35 6.577 4.652 0.639 245 2HG1 VAL 35 2HG1 VAL 35 8.309 4.799 0.279 246 3HG1 VAL 35 3HG1 VAL 35 7.647 5.736 1.611 247 1HG2 VAL 35 1HG2 VAL 35 7.089 6.567 -2.487 248 2HG2 VAL 35 2HG2 VAL 35 7.641 4.999 -1.858 249 3HG2 VAL 35 3HG2 VAL 35 5.934 5.393 -1.771 250 H THR 36 H THR 36 7.545 9.405 0.434 251 HA THR 36 HA THR 36 7.131 10.426 -2.302 252 HB THR 36 HB THR 36 7.671 12.707 -1.617 253 HG1 THR 36 HG1 THR 36 8.694 12.188 0.374 254 1HG2 THR 36 1HG2 THR 36 5.470 13.259 -0.683 255 2HG2 THR 36 2HG2 THR 36 5.311 11.939 -1.871 256 3HG2 THR 36 3HG2 THR 36 5.244 11.582 -0.133 257 H THR 37 H THR 37 8.548 8.261 -1.638 258 HA THR 37 HA THR 37 11.136 8.514 -0.859 259 HB THR 37 HB THR 37 11.423 6.383 -2.096 260 HG1 THR 37 HG1 THR 37 9.539 5.340 -2.430 261 1HG2 THR 37 1HG2 THR 37 10.457 5.142 -0.250 262 2HG2 THR 37 2HG2 THR 37 11.615 6.394 0.169 263 3HG2 THR 37 3HG2 THR 37 9.920 6.687 0.466 264 H THR 38 H THR 38 12.593 7.722 -2.565 265 HA THR 38 HA THR 38 12.907 8.790 -5.260 266 HB THR 38 HB THR 38 14.400 6.770 -5.417 267 HG1 THR 38 HG1 THR 38 13.875 6.485 -2.673 268 1HG2 THR 38 1HG2 THR 38 15.317 8.992 -4.778 269 2HG2 THR 38 2HG2 THR 38 15.005 8.619 -3.072 270 3HG2 THR 38 3HG2 THR 38 16.188 7.664 -3.996 271 H THR 39 H THR 39 11.792 5.589 -3.831 272 HA THR 39 HA THR 39 9.828 4.863 -5.721 273 HB THR 39 HB THR 39 12.223 3.246 -5.475 274 HG1 THR 39 HG1 THR 39 12.146 5.337 -7.377 275 1HG2 THR 39 1HG2 THR 39 10.252 3.703 -7.718 276 2HG2 THR 39 2HG2 THR 39 11.658 2.606 -7.856 277 3HG2 THR 39 3HG2 THR 39 10.387 2.259 -6.681 278 H CYS 40 H CYS 40 9.418 2.627 -5.152 279 HA CYS 40 HA CYS 40 8.471 2.183 -2.626 280 1HB CYS 40 1HB CYS 40 9.300 0.365 -4.927 281 2HB CYS 40 2HB CYS 40 8.840 -0.400 -3.414 282 HA PRO 41 HA PRO 41 12.418 1.566 -0.463 283 1HB PRO 41 1HB PRO 41 11.534 1.638 2.091 284 2HB PRO 41 2HB PRO 41 11.463 3.064 1.022 285 1HG PRO 41 1HG PRO 41 9.237 1.074 1.559 286 2HG PRO 41 2HG PRO 41 9.171 2.856 1.692 287 1HD PRO 41 1HD PRO 41 8.316 1.633 -0.560 288 2HD PRO 41 2HD PRO 41 9.247 3.143 -0.662 289 H SER 42 H SER 42 13.307 0.203 1.170 290 HA SER 42 HA SER 42 13.126 -2.610 0.781 291 1HB SER 42 1HB SER 42 15.039 -1.249 1.664 292 2HB SER 42 2HB SER 42 14.114 -1.007 3.168 293 HG SER 42 HG SER 42 14.922 -3.506 2.069 294 H SER 43 H SER 43 11.430 -0.305 2.993 295 HA SER 43 HA SER 43 10.636 -2.285 4.933 296 1HB SER 43 2HB SER 43 9.891 0.513 4.373 297 2HB SER 43 1HB SER 43 9.315 -0.384 5.763 298 HG SER 43 HG SER 43 12.025 0.190 5.169 299 H HIS 44 H HIS 44 9.575 -1.107 1.905 300 HA HIS 44 HA HIS 44 7.059 -2.715 2.004 301 1HB HIS 44 1HB HIS 44 7.049 0.276 1.615 302 2HB HIS 44 2HB HIS 44 5.737 -0.796 1.157 303 HD1 HIS 44 HD1 HIS 44 7.614 0.318 4.306 304 HD2 HIS 44 HD2 HIS 44 4.056 -1.561 3.095 305 HE1 HIS 44 HE1 HIS 44 6.184 0.014 6.402 306 HE2 HIS 44 HE2 HIS 44 4.012 -1.167 5.682 307 HA PRO 45 HA PRO 45 9.523 -2.590 -1.944 308 1HB PRO 45 1HB PRO 45 9.519 -5.239 -2.666 309 2HB PRO 45 2HB PRO 45 10.577 -4.539 -1.410 310 1HG PRO 45 1HG PRO 45 7.899 -5.906 -1.001 311 2HG PRO 45 2HG PRO 45 9.445 -6.275 -0.182 312 1HD PRO 45 1HD PRO 45 7.664 -4.696 1.008 313 2HD PRO 45 2HD PRO 45 9.370 -4.220 1.054 314 H SER 46 H SER 46 6.119 -3.853 -1.742 315 HA SER 46 HA SER 46 6.031 -4.406 -4.588 316 1HB SER 46 1HB SER 46 4.802 -5.886 -3.253 317 2HB SER 46 2HB SER 46 4.038 -4.648 -2.306 318 HG SER 46 HG SER 46 3.735 -5.191 -5.094 319 HXT SER 46 HO OH 47 3.567 -1.247 -4.016 Start of MODEL 13 1 1H LYS 1 1H LYS 1 2.631 9.327 -4.823 2 2H LYS 1 2H LYS 1 1.461 8.698 -3.843 3 3H LYS 1 3H LYS 1 2.849 9.290 -3.185 4 HA LYS 1 HA LYS 1 2.635 7.002 -4.949 5 1HB LYS 1 1HB LYS 1 4.844 8.626 -4.646 6 2HB LYS 1 2HB LYS 1 5.171 7.377 -3.450 7 1HG LYS 1 1HG LYS 1 4.620 6.912 -6.404 8 2HG LYS 1 2HG LYS 1 6.195 6.935 -5.599 9 1HD LYS 1 1HD LYS 1 5.294 5.017 -4.107 10 2HD LYS 1 2HD LYS 1 3.955 4.899 -5.248 11 1HE LYS 1 1HE LYS 1 5.561 3.301 -6.007 12 2HE LYS 1 2HE LYS 1 5.706 4.667 -7.122 13 1HZ LYS 1 1HZ LYS 1 7.803 3.825 -6.403 14 2HZ LYS 1 2HZ LYS 1 7.615 5.382 -5.892 15 3HZ LYS 1 3HZ LYS 1 7.447 4.141 -4.827 16 H SER 2 H SER 2 2.285 5.053 -4.023 17 HA SER 2 HA SER 2 2.236 4.691 -1.050 18 1HB SER 2 1HB SER 2 -0.047 5.244 -1.815 19 2HB SER 2 2HB SER 2 0.032 3.956 -3.033 20 HG SER 2 HG SER 2 -1.001 3.327 -1.084 21 H CYS 3 H CYS 3 3.186 2.868 -0.449 22 HA CYS 3 HA CYS 3 3.798 0.730 -2.442 23 1HB CYS 3 1HB CYS 3 5.671 2.258 -0.606 24 2HB CYS 3 2HB CYS 3 6.122 0.759 -1.406 25 H CYS 4 H CYS 4 3.732 -1.370 -1.602 26 HA CYS 4 HA CYS 4 2.635 -1.687 1.120 27 1HB CYS 4 1HB CYS 4 2.197 -2.987 -1.555 28 2HB CYS 4 2HB CYS 4 1.656 -3.710 -0.087 29 H ARG 5 H ARG 5 3.073 -3.460 2.333 30 HA ARG 5 HA ARG 5 5.771 -4.151 1.982 31 1HB ARG 5 1HB ARG 5 5.799 -5.207 4.076 32 2HB ARG 5 2HB ARG 5 5.107 -3.584 4.097 33 1HG ARG 5 1HG ARG 5 2.787 -4.704 4.103 34 2HG ARG 5 2HG ARG 5 3.650 -6.240 4.376 35 1HD ARG 5 1HD ARG 5 4.904 -5.065 6.272 36 2HD ARG 5 2HD ARG 5 3.849 -3.667 6.023 37 HE ARG 5 HE ARG 5 2.200 -5.954 6.358 38 1HH1 ARG 5 1HH1 ARG 5 4.370 -3.957 8.358 39 2HH1 ARG 5 2HH1 ARG 5 3.543 -4.348 9.845 40 1HH2 ARG 5 1HH2 ARG 5 1.164 -6.473 8.311 41 2HH2 ARG 5 2HH2 ARG 5 1.716 -5.769 9.816 42 H ASN 6 H ASN 6 3.227 -5.502 0.495 43 HA ASN 6 HA ASN 6 4.869 -6.916 -0.862 44 1HB ASN 6 1HB ASN 6 3.651 -9.346 -0.514 45 2HB ASN 6 2HB ASN 6 5.155 -8.899 0.269 46 1HD2 ASN 6 2HD2 ASN 6 1.827 -7.823 1.157 47 2HD2 ASN 6 1HD2 ASN 6 1.853 -8.546 2.751 48 H THR 7 H THR 7 3.893 -8.277 -2.467 49 HA THR 7 HA THR 7 2.085 -6.678 -4.055 50 HB THR 7 HB THR 7 3.164 -9.376 -4.389 51 HG1 THR 7 HG1 THR 7 3.845 -6.853 -5.488 52 1HG2 THR 7 1HG2 THR 7 2.451 -8.930 -6.807 53 2HG2 THR 7 2HG2 THR 7 1.101 -9.162 -5.669 54 3HG2 THR 7 3HG2 THR 7 1.550 -7.516 -6.175 55 H LEU 8 H LEU 8 1.830 -9.358 -1.818 56 HA LEU 8 HA LEU 8 -0.880 -10.128 -1.986 57 1HB LEU 8 1HB LEU 8 1.422 -10.590 -0.419 58 2HB LEU 8 2HB LEU 8 0.512 -9.718 0.675 59 HG LEU 8 HG LEU 8 -0.468 -12.293 -0.595 60 1HD1 LEU 8 1HD2 LEU 8 -0.212 -13.169 1.717 61 2HD1 LEU 8 2HD2 LEU 8 1.336 -12.565 1.094 62 3HD1 LEU 8 3HD2 LEU 8 0.405 -11.593 2.252 63 1HD2 LEU 8 1HD1 LEU 8 -2.394 -10.838 -0.169 64 2HD2 LEU 8 2HD1 LEU 8 -2.345 -12.078 1.088 65 3HD2 LEU 8 3HD1 LEU 8 -1.785 -10.427 1.446 66 H ALA 9 H ALA 9 0.864 -7.661 -0.351 67 HA ALA 9 HA ALA 9 -1.473 -6.721 1.228 68 1HB ALA 9 1HB ALA 9 0.539 -6.461 2.328 69 2HB ALA 9 2HB ALA 9 1.275 -5.574 0.966 70 3HB ALA 9 3HB ALA 9 -0.026 -4.824 1.902 71 H ARG 10 H ARG 10 0.358 -5.498 -1.435 72 HA ARG 10 HA ARG 10 -1.073 -3.383 -2.461 73 1HB ARG 10 1HB ARG 10 1.136 -4.105 -3.095 74 2HB ARG 10 2HB ARG 10 0.491 -5.688 -3.477 75 1HG ARG 10 1HG ARG 10 1.164 -4.421 -5.482 76 2HG ARG 10 2HG ARG 10 -0.518 -4.970 -5.491 77 1HD ARG 10 1HD ARG 10 -0.273 -2.686 -6.194 78 2HD ARG 10 2HD ARG 10 -1.292 -2.880 -4.725 79 HE ARG 10 HE ARG 10 1.305 -2.267 -3.862 80 1HH1 ARG 10 1HH1 ARG 10 -1.386 -0.587 -5.473 81 2HH1 ARG 10 2HH1 ARG 10 -0.969 0.957 -4.776 82 1HH2 ARG 10 1HH2 ARG 10 1.812 -0.279 -2.970 83 2HH2 ARG 10 2HH2 ARG 10 0.858 1.136 -3.341 84 H ASN 11 H ASN 11 -1.644 -6.830 -2.756 85 HA ASN 11 HA ASN 11 -3.875 -6.522 -4.661 86 1HB ASN 11 1HB ASN 11 -2.998 -8.942 -3.041 87 2HB ASN 11 2HB ASN 11 -4.391 -8.927 -4.122 88 1HD2 ASN 11 2HD2 ASN 11 -2.336 -10.743 -4.531 89 2HD2 ASN 11 1HD2 ASN 11 -1.513 -10.330 -6.019 90 H CYS 12 H CYS 12 -3.788 -7.332 -1.181 91 HA CYS 12 HA CYS 12 -6.382 -6.904 -0.368 92 1HB CYS 12 1HB CYS 12 -4.759 -7.771 1.137 93 2HB CYS 12 2HB CYS 12 -3.716 -6.371 0.957 94 H TYR 13 H TYR 13 -3.853 -4.531 -0.840 95 HA TYR 13 HA TYR 13 -5.394 -2.258 -0.064 96 1HB TYR 13 1HB TYR 13 -2.973 -2.200 -0.037 97 2HB TYR 13 2HB TYR 13 -2.899 -2.515 -1.761 98 HD1 TYR 13 HD1 TYR 13 -3.346 -0.761 -3.441 99 HD2 TYR 13 HD2 TYR 13 -3.270 0.045 0.792 100 HE1 TYR 13 HE1 TYR 13 -3.081 1.654 -3.916 101 HE2 TYR 13 HE2 TYR 13 -3.018 2.479 0.328 102 HH TYR 13 HH TYR 13 -2.829 4.110 -1.295 103 H ASN 14 H ASN 14 -4.873 -3.593 -3.292 104 HA ASN 14 HA ASN 14 -6.405 -1.610 -4.727 105 1HB ASN 14 1HB ASN 14 -5.576 -4.441 -5.485 106 2HB ASN 14 2HB ASN 14 -6.276 -3.259 -6.591 107 1HD2 ASN 14 2HD2 ASN 14 -3.594 -4.656 -6.648 108 2HD2 ASN 14 1HD2 ASN 14 -2.432 -3.351 -6.774 109 H ALA 15 H ALA 15 -7.001 -4.584 -3.066 110 HA ALA 15 HA ALA 15 -9.746 -4.943 -3.915 111 1HB ALA 15 1HB ALA 15 -8.373 -6.864 -3.174 112 2HB ALA 15 2HB ALA 15 -8.240 -6.140 -1.551 113 3HB ALA 15 3HB ALA 15 -9.821 -6.655 -2.160 114 H CYS 16 H CYS 16 -8.182 -3.380 -0.966 115 HA CYS 16 HA CYS 16 -10.740 -2.970 0.275 116 1HB CYS 16 1HB CYS 16 -9.074 -2.848 1.806 117 2HB CYS 16 2HB CYS 16 -7.902 -2.125 0.711 118 H ARG 17 H ARG 17 -8.764 -1.424 -2.160 119 HA ARG 17 HA ARG 17 -10.194 1.080 -2.246 120 1HB ARG 17 2HB ARG 17 -7.802 0.736 -3.023 121 2HB ARG 17 1HB ARG 17 -8.436 -0.195 -4.362 122 1HG ARG 17 1HG ARG 17 -7.981 1.840 -5.320 123 2HG ARG 17 2HG ARG 17 -9.719 1.963 -5.038 124 1HD ARG 17 1HD ARG 17 -7.479 3.123 -3.291 125 2HD ARG 17 2HD ARG 17 -8.466 4.042 -4.427 126 HE ARG 17 HE ARG 17 -9.247 2.849 -1.837 127 1HH1 ARG 17 1HH1 ARG 17 -10.384 4.700 -4.678 128 2HH1 ARG 17 2HH1 ARG 17 -11.942 5.033 -3.961 129 1HH2 ARG 17 1HH2 ARG 17 -11.278 3.322 -0.951 130 2HH2 ARG 17 2HH2 ARG 17 -12.443 4.268 -1.852 131 H PHE 18 H PHE 18 -10.564 -2.080 -3.795 132 HA PHE 18 HA PHE 18 -12.795 -1.465 -5.478 133 1HB PHE 18 1HB PHE 18 -11.320 -3.658 -5.241 134 2HB PHE 18 2HB PHE 18 -12.446 -4.125 -4.027 135 HD1 PHE 18 HD1 PHE 18 -14.877 -4.443 -4.467 136 HD2 PHE 18 HD2 PHE 18 -12.010 -3.724 -7.622 137 HE1 PHE 18 HE1 PHE 18 -16.504 -5.304 -6.141 138 HE2 PHE 18 HE2 PHE 18 -13.650 -4.577 -9.292 139 HZ PHE 18 HZ PHE 18 -15.879 -5.390 -8.553 140 H THR 19 H THR 19 -12.549 -2.854 -2.125 141 HA THR 19 HA THR 19 -15.264 -2.984 -1.676 142 HB THR 19 HB THR 19 -14.734 -3.568 0.517 143 HG1 THR 19 HG1 THR 19 -12.780 -3.176 1.476 144 1HG2 THR 19 1HG2 THR 19 -13.882 -5.500 -0.090 145 2HG2 THR 19 2HG2 THR 19 -13.392 -4.820 -1.636 146 3HG2 THR 19 3HG2 THR 19 -12.282 -4.792 -0.248 147 H GLY 20 H GLY 20 -14.039 0.054 -1.990 148 1HA GLY 20 1HA GLY 20 -14.990 2.074 -1.441 149 2HA GLY 20 2HA GLY 20 -16.260 1.267 -0.518 150 H GLY 21 H GLY 21 -13.531 -0.120 0.706 151 1HA GLY 21 1HA GLY 21 -12.947 1.373 3.004 152 2HA GLY 21 2HA GLY 21 -12.012 0.089 2.222 153 H SER 22 H SER 22 -12.052 3.263 2.831 154 HA SER 22 HA SER 22 -11.253 4.738 0.691 155 1HB SER 22 2HB SER 22 -10.580 5.255 3.501 156 2HB SER 22 1HB SER 22 -10.817 6.421 2.204 157 HG SER 22 HG SER 22 -12.634 6.308 3.570 158 H GLN 23 H GLN 23 -9.321 5.615 0.567 159 HA GLN 23 HA GLN 23 -7.212 3.723 -0.060 160 1HB GLN 23 1HB GLN 23 -7.637 5.721 -1.468 161 2HB GLN 23 2HB GLN 23 -6.831 6.731 -0.259 162 1HG GLN 23 1HG GLN 23 -4.769 5.380 -0.485 163 2HG GLN 23 2HG GLN 23 -5.578 4.324 -1.654 164 1HE2 GLN 23 2HE2 GLN 23 -6.505 5.474 -3.664 165 2HE2 GLN 23 1HE2 GLN 23 -5.526 6.754 -4.342 166 HA PRO 24 HA PRO 24 -5.131 5.498 3.999 167 1HB PRO 24 1HB PRO 24 -7.886 6.180 5.211 168 2HB PRO 24 2HB PRO 24 -6.319 6.771 5.712 169 1HG PRO 24 1HG PRO 24 -7.903 8.306 4.124 170 2HG PRO 24 2HG PRO 24 -6.207 8.095 3.569 171 1HD PRO 24 1HD PRO 24 -8.626 6.400 2.858 172 2HD PRO 24 2HD PRO 24 -7.574 7.255 1.720 173 H THR 25 H THR 25 -8.382 4.277 4.296 174 HA THR 25 HA THR 25 -7.806 2.338 6.341 175 HB THR 25 HB THR 25 -9.875 2.461 4.276 176 HG1 THR 25 HG1 THR 25 -10.060 3.773 6.096 177 1HG2 THR 25 1HG2 THR 25 -10.972 0.423 5.443 178 2HG2 THR 25 2HG2 THR 25 -9.523 0.033 4.528 179 3HG2 THR 25 3HG2 THR 25 -9.424 0.195 6.285 180 H CYS 26 H CYS 26 -7.454 2.113 2.874 181 HA CYS 26 HA CYS 26 -6.723 -0.693 2.879 182 1HB CYS 26 1HB CYS 26 -5.918 1.418 0.791 183 2HB CYS 26 2HB CYS 26 -6.025 -0.322 0.575 184 H GLY 27 H GLY 27 -4.830 2.264 2.804 185 1HA GLY 27 1HA GLY 27 -2.296 0.909 2.857 186 2HA GLY 27 2HA GLY 27 -2.540 2.622 3.237 187 H ILE 28 H ILE 28 -4.596 1.713 5.389 188 HA ILE 28 HA ILE 28 -2.720 1.032 7.490 189 HB ILE 28 HB ILE 28 -5.737 1.403 7.394 190 1HG1 ILE 28 1HG1 ILE 28 -3.689 3.091 8.925 191 2HG1 ILE 28 2HG1 ILE 28 -3.994 3.414 7.218 192 1HG2 ILE 28 1HG2 ILE 28 -5.465 -0.167 9.105 193 2HG2 ILE 28 2HG2 ILE 28 -4.030 0.668 9.744 194 3HG2 ILE 28 3HG2 ILE 28 -5.662 1.385 9.902 195 1HD1 ILE 28 1HD1 ILE 28 -6.076 3.510 9.425 196 2HD1 ILE 28 2HD1 ILE 28 -5.372 4.871 8.529 197 3HD1 ILE 28 3HD1 ILE 28 -6.416 3.705 7.690 198 H LEU 29 H LEU 29 -5.549 -0.503 6.153 199 HA LEU 29 HA LEU 29 -5.548 -2.616 8.017 200 1HB LEU 29 1HB LEU 29 -7.658 -2.893 7.464 201 2HB LEU 29 2HB LEU 29 -7.470 -1.633 6.299 202 HG LEU 29 HG LEU 29 -6.606 -3.461 4.769 203 1HD1 LEU 29 1HD1 LEU 29 -6.620 -5.339 6.476 204 2HD1 LEU 29 2HD1 LEU 29 -8.372 -5.164 6.604 205 3HD1 LEU 29 3HD1 LEU 29 -7.639 -5.695 5.082 206 1HD2 LEU 29 1HD2 LEU 29 -9.557 -3.213 5.466 207 2HD2 LEU 29 2HD2 LEU 29 -8.645 -2.202 4.321 208 3HD2 LEU 29 3HD2 LEU 29 -8.938 -3.915 3.956 209 H CYS 30 H CYS 30 -4.529 -2.272 4.756 210 HA CYS 30 HA CYS 30 -3.298 -4.952 4.566 211 1HB CYS 30 1HB CYS 30 -3.144 -2.617 2.618 212 2HB CYS 30 2HB CYS 30 -2.755 -4.283 2.307 213 H ASP 31 H ASP 31 -2.310 -2.015 6.020 214 HA ASP 31 HA ASP 31 -0.307 -1.132 6.560 215 1HB ASP 31 1HB ASP 31 0.672 -3.998 6.239 216 2HB ASP 31 2HB ASP 31 1.547 -2.706 7.040 217 HD2 ASP 31 HD2 ASP 31 -1.402 -4.570 7.153 218 H CYS 32 H CYS 32 -0.933 -0.478 4.116 219 HA CYS 32 HA CYS 32 1.640 -0.502 2.555 220 1HB CYS 32 1HB CYS 32 -0.988 -0.261 1.621 221 2HB CYS 32 2HB CYS 32 -0.388 1.401 1.638 222 H ILE 33 H ILE 33 2.329 1.965 1.942 223 HA ILE 33 HA ILE 33 1.799 3.810 4.221 224 HB ILE 33 HB ILE 33 4.263 4.436 4.057 225 1HG1 ILE 33 1HG1 ILE 33 4.571 1.732 2.709 226 2HG1 ILE 33 2HG1 ILE 33 4.551 3.245 1.780 227 1HG2 ILE 33 1HG2 ILE 33 3.336 3.111 5.917 228 2HG2 ILE 33 2HG2 ILE 33 3.672 1.628 5.020 229 3HG2 ILE 33 3HG2 ILE 33 5.007 2.670 5.554 230 1HD1 ILE 33 1HD1 ILE 33 6.814 2.504 2.187 231 2HD1 ILE 33 2HD1 ILE 33 6.510 4.027 3.051 232 3HD1 ILE 33 3HD1 ILE 33 6.548 2.491 3.942 233 H HIS 34 H HIS 34 3.285 5.913 3.286 234 HA HIS 34 HA HIS 34 2.612 6.303 0.474 235 1HB HIS 34 1HB HIS 34 0.781 7.404 1.747 236 2HB HIS 34 2HB HIS 34 1.973 8.369 2.620 237 HD1 HIS 34 HD1 HIS 34 -0.054 8.321 -0.465 238 HD2 HIS 34 HD2 HIS 34 3.526 10.138 0.846 239 HE1 HIS 34 HE1 HIS 34 0.462 10.244 -2.071 240 HE2 HIS 34 HE2 HIS 34 2.641 11.345 -1.290 241 H VAL 35 H VAL 35 4.485 6.638 -0.486 242 HA VAL 35 HA VAL 35 6.736 7.920 1.034 243 HB VAL 35 HB VAL 35 8.230 7.038 -0.482 244 1HG1 VAL 35 1HG1 VAL 35 6.650 4.808 0.703 245 2HG1 VAL 35 2HG1 VAL 35 8.363 4.820 0.249 246 3HG1 VAL 35 3HG1 VAL 35 7.830 5.874 1.562 247 1HG2 VAL 35 1HG2 VAL 35 7.232 6.593 -2.545 248 2HG2 VAL 35 2HG2 VAL 35 7.677 5.002 -1.883 249 3HG2 VAL 35 3HG2 VAL 35 6.002 5.514 -1.806 250 H THR 36 H THR 36 7.831 9.492 0.229 251 HA THR 36 HA THR 36 7.424 10.304 -2.574 252 HB THR 36 HB THR 36 8.098 12.611 -2.075 253 HG1 THR 36 HG1 THR 36 9.124 12.226 -0.067 254 1HG2 THR 36 1HG2 THR 36 5.937 13.350 -1.190 255 2HG2 THR 36 2HG2 THR 36 5.703 11.949 -2.259 256 3HG2 THR 36 3HG2 THR 36 5.630 11.742 -0.499 257 H THR 37 H THR 37 8.746 8.149 -1.808 258 HA THR 37 HA THR 37 11.384 8.329 -1.144 259 HB THR 37 HB THR 37 11.521 6.107 -2.254 260 HG1 THR 37 HG1 THR 37 9.688 6.387 -3.477 261 1HG2 THR 37 1HG2 THR 37 10.555 5.025 -0.309 262 2HG2 THR 37 2HG2 THR 37 11.769 6.255 0.005 263 3HG2 THR 37 3HG2 THR 37 10.092 6.633 0.320 264 H THR 38 H THR 38 12.720 7.372 -2.857 265 HA THR 38 HA THR 38 13.002 8.310 -5.603 266 HB THR 38 HB THR 38 14.459 6.271 -5.699 267 HG1 THR 38 HG1 THR 38 13.953 6.078 -2.939 268 1HG2 THR 38 1HG2 THR 38 15.122 8.186 -3.426 269 2HG2 THR 38 2HG2 THR 38 16.277 7.180 -4.313 270 3HG2 THR 38 3HG2 THR 38 15.422 8.480 -5.152 271 H THR 39 H THR 39 11.796 5.207 -4.006 272 HA THR 39 HA THR 39 9.895 4.415 -5.944 273 HB THR 39 HB THR 39 12.196 2.728 -5.463 274 HG1 THR 39 HG1 THR 39 13.355 3.460 -7.299 275 1HG2 THR 39 1HG2 THR 39 10.460 3.181 -7.899 276 2HG2 THR 39 2HG2 THR 39 11.751 1.945 -7.793 277 3HG2 THR 39 3HG2 THR 39 10.333 1.830 -6.744 278 H CYS 40 H CYS 40 9.348 2.240 -5.221 279 HA CYS 40 HA CYS 40 8.495 2.291 -2.588 280 1HB CYS 40 1HB CYS 40 8.546 -0.055 -4.524 281 2HB CYS 40 2HB CYS 40 7.836 -0.151 -2.919 282 HA PRO 41 HA PRO 41 12.335 1.346 -0.645 283 1HB PRO 41 1HB PRO 41 11.628 1.607 1.952 284 2HB PRO 41 2HB PRO 41 11.543 2.968 0.809 285 1HG PRO 41 1HG PRO 41 9.265 1.108 1.567 286 2HG PRO 41 2HG PRO 41 9.276 2.901 1.634 287 1HD PRO 41 1HD PRO 41 8.252 1.669 -0.530 288 2HD PRO 41 2HD PRO 41 9.300 3.090 -0.712 289 H SER 42 H SER 42 13.290 0.080 1.036 290 HA SER 42 HA SER 42 13.001 -2.750 0.863 291 1HB SER 42 1HB SER 42 14.267 -0.925 2.948 292 2HB SER 42 2HB SER 42 14.486 -2.685 2.874 293 HG SER 42 HG SER 42 16.186 -1.541 1.825 294 H SER 43 H SER 43 11.490 -0.236 2.995 295 HA SER 43 HA SER 43 10.713 -2.082 5.058 296 1HB SER 43 1HB SER 43 9.493 -0.146 5.859 297 2HB SER 43 2HB SER 43 11.115 0.362 5.400 298 HG SER 43 HG SER 43 10.217 1.140 3.455 299 H HIS 44 H HIS 44 9.535 -1.067 2.004 300 HA HIS 44 HA HIS 44 7.018 -2.659 2.243 301 1HB HIS 44 1HB HIS 44 7.094 0.305 1.718 302 2HB HIS 44 2HB HIS 44 5.745 -0.728 1.279 303 HD1 HIS 44 HD1 HIS 44 7.641 0.381 4.423 304 HD2 HIS 44 HD2 HIS 44 4.043 -1.424 3.212 305 HE1 HIS 44 HE1 HIS 44 6.188 0.137 6.509 306 HE2 HIS 44 HE2 HIS 44 3.986 -0.987 5.794 307 HA PRO 45 HA PRO 45 9.601 -2.846 -1.680 308 1HB PRO 45 1HB PRO 45 9.302 -5.516 -2.332 309 2HB PRO 45 2HB PRO 45 10.484 -4.858 -1.176 310 1HG PRO 45 1HG PRO 45 7.728 -5.980 -0.575 311 2HG PRO 45 2HG PRO 45 9.277 -6.421 0.207 312 1HD PRO 45 1HD PRO 45 7.688 -4.671 1.395 313 2HD PRO 45 2HD PRO 45 9.411 -4.278 1.298 314 H SER 46 H SER 46 6.120 -3.845 -1.490 315 HA SER 46 HA SER 46 5.905 -3.880 -4.429 316 1HB SER 46 1HB SER 46 4.769 -5.651 -3.206 317 2HB SER 46 2HB SER 46 3.967 -4.520 -2.154 318 HG SER 46 HG SER 46 3.009 -3.684 -4.158 319 HXT SER 46 HO OH 47 3.713 -1.020 -4.568 Start of MODEL 14 1 1H LYS 1 1H LYS 1 3.782 9.246 -4.845 2 2H LYS 1 2H LYS 1 2.460 9.036 -3.877 3 3H LYS 1 3H LYS 1 3.963 9.168 -3.204 4 HA LYS 1 HA LYS 1 3.028 7.033 -4.939 5 1HB LYS 1 1HB LYS 1 5.365 7.359 -5.347 6 2HB LYS 1 2HB LYS 1 5.702 7.515 -3.636 7 1HG LYS 1 1HG LYS 1 6.498 5.377 -4.230 8 2HG LYS 1 2HG LYS 1 5.021 5.109 -3.322 9 1HD LYS 1 1HD LYS 1 4.720 3.605 -5.044 10 2HD LYS 1 2HD LYS 1 3.855 4.991 -5.658 11 1HE LYS 1 1HE LYS 1 5.253 4.183 -7.471 12 2HE LYS 1 2HE LYS 1 6.035 5.665 -6.900 13 1HZ LYS 1 1HZ LYS 1 6.790 2.911 -6.236 14 2HZ LYS 1 2HZ LYS 1 7.603 3.944 -7.225 15 3HZ LYS 1 3HZ LYS 1 7.510 4.251 -5.610 16 H SER 2 H SER 2 2.508 5.091 -4.058 17 HA SER 2 HA SER 2 2.159 4.738 -1.122 18 1HB SER 2 1HB SER 2 -0.009 4.342 -3.230 19 2HB SER 2 2HB SER 2 -0.081 3.791 -1.543 20 HG SER 2 HG SER 2 0.157 5.974 -0.907 21 H CYS 3 H CYS 3 3.255 3.023 -0.656 22 HA CYS 3 HA CYS 3 3.743 0.819 -2.581 23 1HB CYS 3 1HB CYS 3 5.487 2.234 -0.557 24 2HB CYS 3 2HB CYS 3 5.950 0.716 -1.307 25 H CYS 4 H CYS 4 3.731 -1.393 -1.692 26 HA CYS 4 HA CYS 4 2.473 -1.715 0.959 27 1HB CYS 4 1HB CYS 4 2.195 -3.048 -1.753 28 2HB CYS 4 2HB CYS 4 1.516 -3.718 -0.309 29 H ARG 5 H ARG 5 2.917 -3.416 2.198 30 HA ARG 5 HA ARG 5 5.591 -4.152 1.893 31 1HB ARG 5 1HB ARG 5 5.626 -5.189 3.975 32 2HB ARG 5 2HB ARG 5 4.864 -3.595 4.014 33 1HG ARG 5 1HG ARG 5 2.609 -4.702 4.079 34 2HG ARG 5 2HG ARG 5 3.431 -6.285 4.126 35 1HD ARG 5 1HD ARG 5 4.720 -5.536 6.124 36 2HD ARG 5 2HD ARG 5 3.902 -3.971 6.059 37 HE ARG 5 HE ARG 5 1.898 -5.965 6.162 38 1HH1 ARG 5 1HH1 ARG 5 4.418 -4.671 8.324 39 2HH1 ARG 5 2HH1 ARG 5 3.503 -5.014 9.777 40 1HH2 ARG 5 1HH2 ARG 5 0.750 -6.422 8.075 41 2HH2 ARG 5 2HH2 ARG 5 1.427 -6.014 9.633 42 H ASN 6 H ASN 6 3.135 -5.530 0.339 43 HA ASN 6 HA ASN 6 4.843 -6.986 -0.945 44 1HB ASN 6 1HB ASN 6 3.553 -9.382 -0.598 45 2HB ASN 6 2HB ASN 6 5.062 -8.959 0.182 46 1HD2 ASN 6 2HD2 ASN 6 1.743 -7.822 1.025 47 2HD2 ASN 6 1HD2 ASN 6 1.741 -8.532 2.625 48 H THR 7 H THR 7 3.896 -8.337 -2.571 49 HA THR 7 HA THR 7 2.134 -6.731 -4.205 50 HB THR 7 HB THR 7 3.216 -9.428 -4.525 51 HG1 THR 7 HG1 THR 7 4.732 -7.738 -4.576 52 1HG2 THR 7 1HG2 THR 7 2.519 -8.979 -6.954 53 2HG2 THR 7 2HG2 THR 7 1.163 -9.221 -5.827 54 3HG2 THR 7 3HG2 THR 7 1.604 -7.573 -6.326 55 H LEU 8 H LEU 8 1.818 -9.408 -1.963 56 HA LEU 8 HA LEU 8 -0.889 -10.175 -2.177 57 1HB LEU 8 1HB LEU 8 1.384 -10.624 -0.558 58 2HB LEU 8 2HB LEU 8 0.454 -9.741 0.507 59 HG LEU 8 HG LEU 8 -0.506 -12.332 -0.745 60 1HD1 LEU 8 1HD2 LEU 8 -0.276 -13.179 1.576 61 2HD1 LEU 8 2HD2 LEU 8 1.276 -12.546 0.998 62 3HD1 LEU 8 3HD2 LEU 8 0.294 -11.586 2.118 63 1HD2 LEU 8 1HD1 LEU 8 -2.441 -10.874 -0.382 64 2HD2 LEU 8 2HD1 LEU 8 -2.408 -12.087 0.896 65 3HD2 LEU 8 3HD1 LEU 8 -1.862 -10.433 1.241 66 H ALA 9 H ALA 9 0.824 -7.693 -0.526 67 HA ALA 9 HA ALA 9 -1.546 -6.737 0.974 68 1HB ALA 9 1HB ALA 9 0.440 -6.457 2.129 69 2HB ALA 9 2HB ALA 9 1.208 -5.588 0.769 70 3HB ALA 9 3HB ALA 9 -0.114 -4.829 1.661 71 H ARG 10 H ARG 10 0.333 -5.571 -1.681 72 HA ARG 10 HA ARG 10 -1.077 -3.438 -2.738 73 1HB ARG 10 1HB ARG 10 1.144 -4.149 -3.322 74 2HB ARG 10 2HB ARG 10 0.526 -5.745 -3.696 75 1HG ARG 10 1HG ARG 10 1.227 -4.499 -5.706 76 2HG ARG 10 2HG ARG 10 -0.447 -5.080 -5.743 77 1HD ARG 10 1HD ARG 10 -0.224 -2.802 -6.485 78 2HD ARG 10 2HD ARG 10 -1.265 -2.990 -5.029 79 HE ARG 10 HE ARG 10 1.309 -2.320 -4.134 80 1HH1 ARG 10 1HH1 ARG 10 -1.379 -0.715 -5.828 81 2HH1 ARG 10 2HH1 ARG 10 -1.032 0.841 -5.109 82 1HH2 ARG 10 1HH2 ARG 10 1.724 -0.315 -3.231 83 2HH2 ARG 10 2HH2 ARG 10 0.752 1.074 -3.644 84 H ASN 11 H ASN 11 -1.655 -6.886 -2.990 85 HA ASN 11 HA ASN 11 -3.876 -6.589 -4.890 86 1HB ASN 11 1HB ASN 11 -3.000 -8.999 -3.260 87 2HB ASN 11 2HB ASN 11 -4.381 -8.990 -4.360 88 1HD2 ASN 11 2HD2 ASN 11 -2.307 -10.791 -4.732 89 2HD2 ASN 11 1HD2 ASN 11 -1.444 -10.372 -6.195 90 H CYS 12 H CYS 12 -3.795 -7.364 -1.395 91 HA CYS 12 HA CYS 12 -6.369 -6.931 -0.568 92 1HB CYS 12 1HB CYS 12 -4.763 -7.771 0.941 93 2HB CYS 12 2HB CYS 12 -3.679 -6.419 0.687 94 H TYR 13 H TYR 13 -3.875 -4.554 -1.142 95 HA TYR 13 HA TYR 13 -5.379 -2.267 -0.312 96 1HB TYR 13 1HB TYR 13 -2.981 -2.261 -0.295 97 2HB TYR 13 2HB TYR 13 -2.901 -2.550 -2.023 98 HD1 TYR 13 HD1 TYR 13 -3.196 -0.002 0.577 99 HD2 TYR 13 HD2 TYR 13 -3.332 -0.757 -3.671 100 HE1 TYR 13 HE1 TYR 13 -2.897 2.422 0.141 101 HE2 TYR 13 HE2 TYR 13 -3.018 1.661 -4.114 102 HH TYR 13 HH TYR 13 -2.766 3.766 -3.185 103 H ASN 14 H ASN 14 -4.798 -3.577 -3.559 104 HA ASN 14 HA ASN 14 -6.326 -1.611 -5.016 105 1HB ASN 14 1HB ASN 14 -5.476 -4.453 -5.726 106 2HB ASN 14 2HB ASN 14 -6.190 -3.300 -6.856 107 1HD2 ASN 14 2HD2 ASN 14 -3.515 -4.660 -6.933 108 2HD2 ASN 14 1HD2 ASN 14 -2.357 -3.352 -7.048 109 H ALA 15 H ALA 15 -6.962 -4.577 -3.346 110 HA ALA 15 HA ALA 15 -9.715 -4.915 -4.195 111 1HB ALA 15 1HB ALA 15 -8.371 -6.846 -3.430 112 2HB ALA 15 2HB ALA 15 -8.217 -6.096 -1.820 113 3HB ALA 15 3HB ALA 15 -9.809 -6.601 -2.408 114 H CYS 16 H CYS 16 -8.105 -3.399 -1.236 115 HA CYS 16 HA CYS 16 -10.653 -2.888 0.002 116 1HB CYS 16 1HB CYS 16 -8.960 -2.845 1.519 117 2HB CYS 16 2HB CYS 16 -7.779 -2.134 0.427 118 H ARG 17 H ARG 17 -8.662 -1.404 -2.484 119 HA ARG 17 HA ARG 17 -10.055 1.122 -2.531 120 1HB ARG 17 2HB ARG 17 -7.652 0.775 -3.304 121 2HB ARG 17 1HB ARG 17 -8.295 -0.114 -4.674 122 1HG ARG 17 1HG ARG 17 -7.877 1.955 -5.585 123 2HG ARG 17 2HG ARG 17 -9.602 2.089 -5.230 124 1HD ARG 17 1HD ARG 17 -7.261 3.163 -3.575 125 2HD ARG 17 2HD ARG 17 -8.333 4.133 -4.577 126 HE ARG 17 HE ARG 17 -8.894 2.842 -1.979 127 1HH1 ARG 17 1HH1 ARG 17 -10.316 4.720 -4.670 128 2HH1 ARG 17 2HH1 ARG 17 -11.817 4.970 -3.819 129 1HH2 ARG 17 1HH2 ARG 17 -10.873 3.189 -0.938 130 2HH2 ARG 17 2HH2 ARG 17 -12.129 4.129 -1.708 131 H PHE 18 H PHE 18 -10.436 -2.035 -4.100 132 HA PHE 18 HA PHE 18 -12.642 -1.397 -5.804 133 1HB PHE 18 1HB PHE 18 -11.260 -3.643 -5.523 134 2HB PHE 18 2HB PHE 18 -12.396 -4.034 -4.290 135 HD1 PHE 18 HD1 PHE 18 -14.813 -4.351 -4.728 136 HD2 PHE 18 HD2 PHE 18 -11.997 -3.597 -7.920 137 HE1 PHE 18 HE1 PHE 18 -16.477 -5.149 -6.390 138 HE2 PHE 18 HE2 PHE 18 -13.662 -4.411 -9.577 139 HZ PHE 18 HZ PHE 18 -15.905 -5.176 -8.814 140 H THR 19 H THR 19 -12.470 -2.747 -2.433 141 HA THR 19 HA THR 19 -15.207 -2.501 -1.885 142 HB THR 19 HB THR 19 -14.691 -3.197 0.230 143 HG1 THR 19 HG1 THR 19 -12.758 -2.989 1.249 144 1HG2 THR 19 1HG2 THR 19 -13.892 -5.194 -0.254 145 2HG2 THR 19 2HG2 THR 19 -13.525 -4.611 -1.874 146 3HG2 THR 19 3HG2 THR 19 -12.291 -4.571 -0.595 147 H GLY 20 H GLY 20 -15.832 -1.392 0.328 148 1HA GLY 20 1HA GLY 20 -15.811 1.533 -0.109 149 2HA GLY 20 2HA GLY 20 -16.836 0.606 0.990 150 H GLY 21 H GLY 21 -13.402 0.039 0.739 151 1HA GLY 21 1HA GLY 21 -12.712 1.170 3.384 152 2HA GLY 21 2HA GLY 21 -11.834 -0.075 2.473 153 H SER 22 H SER 22 -11.983 3.211 3.056 154 HA SER 22 HA SER 22 -11.252 4.541 0.769 155 1HB SER 22 2HB SER 22 -10.668 5.139 3.583 156 2HB SER 22 1HB SER 22 -10.677 6.293 2.255 157 HG SER 22 HG SER 22 -12.615 6.365 3.435 158 H GLN 23 H GLN 23 -9.264 5.623 0.899 159 HA GLN 23 HA GLN 23 -7.162 3.792 0.056 160 1HB GLN 23 1HB GLN 23 -7.546 5.849 -1.203 161 2HB GLN 23 2HB GLN 23 -6.881 6.817 0.118 162 1HG GLN 23 1HG GLN 23 -4.722 5.569 -0.079 163 2HG GLN 23 2HG GLN 23 -5.411 4.600 -1.389 164 1HE2 GLN 23 2HE2 GLN 23 -3.270 5.559 -2.302 165 2HE2 GLN 23 1HE2 GLN 23 -3.428 7.067 -3.184 166 HA PRO 24 HA PRO 24 -5.052 5.213 4.236 167 1HB PRO 24 1HB PRO 24 -7.796 5.772 5.535 168 2HB PRO 24 2HB PRO 24 -6.226 6.341 6.068 169 1HG PRO 24 1HG PRO 24 -7.847 7.978 4.642 170 2HG PRO 24 2HG PRO 24 -6.161 7.844 4.047 171 1HD PRO 24 1HD PRO 24 -8.573 6.197 3.196 172 2HD PRO 24 2HD PRO 24 -7.512 7.157 2.151 173 H THR 25 H THR 25 -8.290 3.970 4.480 174 HA THR 25 HA THR 25 -7.751 1.842 6.308 175 HB THR 25 HB THR 25 -9.755 2.139 4.201 176 HG1 THR 25 HG1 THR 25 -11.121 2.434 6.014 177 1HG2 THR 25 1HG2 THR 25 -10.948 0.133 5.329 178 2HG2 THR 25 2HG2 THR 25 -9.476 -0.308 4.464 179 3HG2 THR 25 3HG2 THR 25 -9.432 -0.119 6.223 180 H CYS 26 H CYS 26 -7.275 1.964 2.861 181 HA CYS 26 HA CYS 26 -6.492 -0.826 2.619 182 1HB CYS 26 1HB CYS 26 -5.693 1.439 0.722 183 2HB CYS 26 2HB CYS 26 -5.773 -0.275 0.389 184 H GLY 27 H GLY 27 -4.622 2.148 2.685 185 1HA GLY 27 1HA GLY 27 -2.121 0.866 3.044 186 2HA GLY 27 2HA GLY 27 -2.448 2.566 3.417 187 H ILE 28 H ILE 28 -4.650 1.318 5.365 188 HA ILE 28 HA ILE 28 -2.803 0.702 7.536 189 HB ILE 28 HB ILE 28 -5.828 0.931 7.424 190 1HG1 ILE 28 1HG1 ILE 28 -3.908 2.700 9.041 191 2HG1 ILE 28 2HG1 ILE 28 -4.141 3.047 7.333 192 1HG2 ILE 28 1HG2 ILE 28 -4.078 0.277 9.776 193 2HG2 ILE 28 2HG2 ILE 28 -5.755 0.876 9.940 194 3HG2 ILE 28 3HG2 ILE 28 -5.449 -0.647 9.125 195 1HD1 ILE 28 1HD1 ILE 28 -5.663 4.397 8.641 196 2HD1 ILE 28 2HD1 ILE 28 -6.569 3.232 7.658 197 3HD1 ILE 28 3HD1 ILE 28 -6.368 2.951 9.404 198 H LEU 29 H LEU 29 -5.537 -0.907 6.031 199 HA LEU 29 HA LEU 29 -5.378 -3.102 7.875 200 1HB LEU 29 1HB LEU 29 -6.789 -3.003 5.177 201 2HB LEU 29 2HB LEU 29 -6.927 -4.349 6.315 202 HG LEU 29 HG LEU 29 -7.712 -1.505 6.897 203 1HD1 LEU 29 1HD2 LEU 29 -9.441 -3.961 6.272 204 2HD1 LEU 29 2HD2 LEU 29 -10.070 -2.362 6.689 205 3HD1 LEU 29 3HD2 LEU 29 -9.170 -2.594 5.176 206 1HD2 LEU 29 1HD1 LEU 29 -8.954 -2.508 8.856 207 2HD2 LEU 29 2HD1 LEU 29 -8.127 -4.046 8.532 208 3HD2 LEU 29 3HD1 LEU 29 -7.199 -2.610 9.007 209 H CYS 30 H CYS 30 -4.479 -2.507 4.626 210 HA CYS 30 HA CYS 30 -2.905 -4.993 4.245 211 1HB CYS 30 1HB CYS 30 -2.919 -2.600 2.406 212 2HB CYS 30 2HB CYS 30 -2.524 -4.260 2.059 213 H ASP 31 H ASP 31 -2.230 -2.094 5.917 214 HA ASP 31 HA ASP 31 -0.377 -1.105 6.637 215 1HB ASP 31 1HB ASP 31 0.084 -3.697 7.067 216 2HB ASP 31 2HB ASP 31 1.356 -3.460 5.878 217 HD2 ASP 31 HD2 ASP 31 2.927 -1.884 6.357 218 H CYS 32 H CYS 32 -1.018 -0.463 3.990 219 HA CYS 32 HA CYS 32 1.637 -0.255 2.527 220 1HB CYS 32 1HB CYS 32 -0.999 0.683 1.377 221 2HB CYS 32 2HB CYS 32 0.534 0.543 0.609 222 H ILE 33 H ILE 33 2.462 1.946 1.844 223 HA ILE 33 HA ILE 33 1.649 4.044 3.749 224 HB ILE 33 HB ILE 33 3.763 4.440 4.600 225 1HG1 ILE 33 1HG1 ILE 33 5.616 3.968 3.489 226 2HG1 ILE 33 2HG1 ILE 33 5.562 2.515 4.485 227 1HG2 ILE 33 1HG2 ILE 33 2.262 2.911 5.777 228 2HG2 ILE 33 2HG2 ILE 33 3.070 1.522 5.025 229 3HG2 ILE 33 3HG2 ILE 33 3.957 2.572 6.148 230 1HD1 ILE 33 1HD1 ILE 33 6.301 1.943 2.399 231 2HD1 ILE 33 2HD1 ILE 33 4.627 1.320 2.484 232 3HD1 ILE 33 3HD1 ILE 33 5.037 2.767 1.538 233 H HIS 34 H HIS 34 2.385 6.098 3.249 234 HA HIS 34 HA HIS 34 2.524 6.385 0.365 235 1HB HIS 34 1HB HIS 34 0.520 7.332 1.512 236 2HB HIS 34 2HB HIS 34 1.571 8.422 2.422 237 HD1 HIS 34 HD1 HIS 34 -0.059 7.929 -0.913 238 HD2 HIS 34 HD2 HIS 34 2.928 10.387 0.783 239 HE1 HIS 34 HE1 HIS 34 0.384 9.839 -2.559 240 HE2 HIS 34 HE2 HIS 34 2.190 11.341 -1.533 241 H VAL 35 H VAL 35 4.431 6.570 -0.284 242 HA VAL 35 HA VAL 35 6.538 7.920 1.341 243 HB VAL 35 HB VAL 35 8.145 7.058 -0.073 244 1HG1 VAL 35 1HG1 VAL 35 7.644 5.915 1.925 245 2HG1 VAL 35 2HG1 VAL 35 6.565 4.804 0.989 246 3HG1 VAL 35 3HG1 VAL 35 8.317 4.878 0.656 247 1HG2 VAL 35 1HG2 VAL 35 7.141 6.629 -2.208 248 2HG2 VAL 35 2HG2 VAL 35 7.870 5.150 -1.581 249 3HG2 VAL 35 3HG2 VAL 35 6.116 5.351 -1.460 250 H THR 36 H THR 36 7.594 9.523 0.650 251 HA THR 36 HA THR 36 7.447 10.362 -2.178 252 HB THR 36 HB THR 36 8.053 12.642 -1.593 253 HG1 THR 36 HG1 THR 36 9.016 12.185 0.441 254 1HG2 THR 36 1HG2 THR 36 5.533 11.745 -0.089 255 2HG2 THR 36 2HG2 THR 36 5.849 13.350 -0.767 256 3HG2 THR 36 3HG2 THR 36 5.640 11.950 -1.840 257 H THR 37 H THR 37 8.614 8.174 -1.401 258 HA THR 37 HA THR 37 11.352 8.376 -0.746 259 HB THR 37 HB THR 37 10.042 6.034 -1.712 260 HG1 THR 37 HG1 THR 37 10.884 6.934 0.891 261 1HG2 THR 37 1HG2 THR 37 12.775 6.456 -0.486 262 2HG2 THR 37 2HG2 THR 37 11.939 4.891 -0.438 263 3HG2 THR 37 3HG2 THR 37 12.383 5.568 -1.980 264 H THR 38 H THR 38 12.504 7.292 -2.515 265 HA THR 38 HA THR 38 12.540 8.481 -5.213 266 HB THR 38 HB THR 38 14.024 6.108 -4.318 267 HG1 THR 38 HG1 THR 38 14.792 8.824 -4.364 268 1HG2 THR 38 1HG2 THR 38 14.521 8.029 -6.636 269 2HG2 THR 38 2HG2 THR 38 15.567 6.669 -6.184 270 3HG2 THR 38 3HG2 THR 38 13.936 6.368 -6.811 271 H THR 39 H THR 39 11.727 5.221 -3.844 272 HA THR 39 HA THR 39 9.684 4.460 -5.686 273 HB THR 39 HB THR 39 11.990 2.739 -5.273 274 HG1 THR 39 HG1 THR 39 13.095 4.485 -6.116 275 1HG2 THR 39 1HG2 THR 39 11.428 1.955 -7.600 276 2HG2 THR 39 2HG2 THR 39 10.080 1.814 -6.466 277 3HG2 THR 39 3HG2 THR 39 10.125 3.173 -7.618 278 H CYS 40 H CYS 40 9.189 2.267 -4.921 279 HA CYS 40 HA CYS 40 8.400 2.323 -2.268 280 1HB CYS 40 1HB CYS 40 8.622 -0.095 -4.159 281 2HB CYS 40 2HB CYS 40 7.794 -0.138 -2.606 282 HA PRO 41 HA PRO 41 12.144 1.494 -0.192 283 1HB PRO 41 1HB PRO 41 11.228 1.498 2.407 284 2HB PRO 41 2HB PRO 41 11.220 2.943 1.363 285 1HG PRO 41 1HG PRO 41 8.965 0.987 1.871 286 2HG PRO 41 2HG PRO 41 8.941 2.761 2.040 287 1HD PRO 41 1HD PRO 41 8.060 1.592 -0.255 288 2HD PRO 41 2HD PRO 41 9.048 3.077 -0.318 289 H SER 42 H SER 42 13.125 0.147 1.408 290 HA SER 42 HA SER 42 12.991 -2.662 1.122 291 1HB SER 42 1HB SER 42 14.865 -1.228 1.978 292 2HB SER 42 2HB SER 42 13.918 -0.972 3.470 293 HG SER 42 HG SER 42 15.446 -2.697 3.661 294 H SER 43 H SER 43 11.295 -0.329 3.300 295 HA SER 43 HA SER 43 10.435 -2.226 5.259 296 1HB SER 43 2HB SER 43 9.660 0.523 4.545 297 2HB SER 43 1HB SER 43 9.057 -0.330 5.960 298 HG SER 43 HG SER 43 10.859 1.022 6.425 299 H HIS 44 H HIS 44 9.396 -1.146 2.158 300 HA HIS 44 HA HIS 44 6.914 -2.819 2.298 301 1HB HIS 44 1HB HIS 44 6.926 0.087 1.587 302 2HB HIS 44 2HB HIS 44 5.583 -1.008 1.327 303 HD1 HIS 44 HD1 HIS 44 7.587 0.476 4.235 304 HD2 HIS 44 HD2 HIS 44 3.960 -1.451 3.360 305 HE1 HIS 44 HE1 HIS 44 6.174 0.561 6.352 306 HE2 HIS 44 HE2 HIS 44 3.977 -0.677 5.874 307 HA PRO 45 HA PRO 45 9.602 -3.018 -1.521 308 1HB PRO 45 1HB PRO 45 9.352 -5.712 -2.173 309 2HB PRO 45 2HB PRO 45 10.474 -5.033 -0.966 310 1HG PRO 45 1HG PRO 45 7.710 -6.171 -0.473 311 2HG PRO 45 2HG PRO 45 9.234 -6.584 0.375 312 1HD PRO 45 1HD PRO 45 7.564 -4.834 1.474 313 2HD PRO 45 2HD PRO 45 9.295 -4.439 1.459 314 H SER 46 H SER 46 6.091 -3.907 -1.492 315 HA SER 46 HA SER 46 6.044 -4.010 -4.443 316 1HB SER 46 1HB SER 46 4.807 -5.722 -3.301 317 2HB SER 46 2HB SER 46 4.002 -4.583 -2.253 318 HG SER 46 HG SER 46 3.832 -4.768 -5.090 319 HXT SER 46 HO OH 47 4.120 -1.074 -4.887 Start of MODEL 15 1 1H LYS 1 1H LYS 1 1.491 8.578 -3.951 2 2H LYS 1 2H LYS 1 2.868 9.202 -3.285 3 3H LYS 1 3H LYS 1 2.659 9.218 -4.923 4 HA LYS 1 HA LYS 1 2.688 6.899 -5.029 5 1HB LYS 1 1HB LYS 1 4.895 8.543 -4.695 6 2HB LYS 1 2HB LYS 1 5.199 7.292 -3.498 7 1HG LYS 1 1HG LYS 1 4.697 6.830 -6.459 8 2HG LYS 1 2HG LYS 1 6.262 6.836 -5.633 9 1HD LYS 1 1HD LYS 1 5.324 4.933 -4.152 10 2HD LYS 1 2HD LYS 1 3.991 4.828 -5.302 11 1HE LYS 1 1HE LYS 1 5.579 3.211 -6.054 12 2HE LYS 1 2HE LYS 1 5.753 4.566 -7.166 13 1HZ LYS 1 1HZ LYS 1 7.483 4.028 -4.857 14 2HZ LYS 1 2HZ LYS 1 7.842 3.726 -6.437 15 3HZ LYS 1 3HZ LYS 1 7.654 5.276 -5.923 16 H SER 2 H SER 2 2.295 4.963 -4.078 17 HA SER 2 HA SER 2 2.303 4.613 -1.112 18 1HB SER 2 1HB SER 2 0.020 3.959 -3.029 19 2HB SER 2 2HB SER 2 0.135 3.433 -1.341 20 HG SER 2 HG SER 2 0.211 5.640 -0.743 21 H CYS 3 H CYS 3 3.192 2.777 -0.514 22 HA CYS 3 HA CYS 3 3.804 0.648 -2.505 23 1HB CYS 3 1HB CYS 3 5.673 2.155 -0.657 24 2HB CYS 3 2HB CYS 3 6.116 0.658 -1.467 25 H CYS 4 H CYS 4 3.722 -1.462 -1.674 26 HA CYS 4 HA CYS 4 2.617 -1.786 1.048 27 1HB CYS 4 1HB CYS 4 2.186 -3.077 -1.630 28 2HB CYS 4 2HB CYS 4 1.641 -3.795 -0.160 29 H ARG 5 H ARG 5 3.093 -3.528 2.266 30 HA ARG 5 HA ARG 5 5.776 -4.226 1.895 31 1HB ARG 5 1HB ARG 5 5.812 -5.291 3.988 32 2HB ARG 5 2HB ARG 5 5.132 -3.658 4.001 33 1HG ARG 5 1HG ARG 5 2.804 -4.761 4.033 34 2HG ARG 5 2HG ARG 5 3.643 -6.307 4.286 35 1HD ARG 5 1HD ARG 5 4.927 -5.185 6.175 36 2HD ARG 5 2HD ARG 5 3.909 -3.754 5.950 37 HE ARG 5 HE ARG 5 2.228 -6.028 6.283 38 1HH1 ARG 5 1HH1 ARG 5 4.402 -4.013 8.255 39 2HH1 ARG 5 2HH1 ARG 5 3.573 -4.387 9.750 40 1HH2 ARG 5 1HH2 ARG 5 1.201 -6.531 8.260 41 2HH2 ARG 5 2HH2 ARG 5 1.759 -5.816 9.753 42 H ASN 6 H ASN 6 3.229 -5.596 0.417 43 HA ASN 6 HA ASN 6 4.873 -7.030 -0.942 44 1HB ASN 6 1HB ASN 6 3.660 -9.446 -0.576 45 2HB ASN 6 2HB ASN 6 5.148 -8.997 0.224 46 1HD2 ASN 6 2HD2 ASN 6 1.829 -7.899 1.099 47 2HD2 ASN 6 1HD2 ASN 6 1.852 -8.623 2.695 48 H THR 7 H THR 7 3.875 -8.405 -2.514 49 HA THR 7 HA THR 7 2.084 -6.793 -4.114 50 HB THR 7 HB THR 7 3.133 -9.501 -4.449 51 HG1 THR 7 HG1 THR 7 3.852 -6.996 -5.555 52 1HG2 THR 7 1HG2 THR 7 2.428 -9.027 -6.869 53 2HG2 THR 7 2HG2 THR 7 1.082 -9.266 -5.736 54 3HG2 THR 7 3HG2 THR 7 1.541 -7.613 -6.223 55 H LEU 8 H LEU 8 1.803 -9.449 -1.853 56 HA LEU 8 HA LEU 8 -0.913 -10.204 -2.039 57 1HB LEU 8 1HB LEU 8 1.384 -10.681 -0.464 58 2HB LEU 8 2HB LEU 8 0.476 -9.800 0.630 59 HG LEU 8 HG LEU 8 -0.522 -12.362 -0.652 60 1HD1 LEU 8 1HD1 LEU 8 1.280 -12.644 1.052 61 2HD1 LEU 8 2HD1 LEU 8 0.337 -11.688 2.209 62 3HD1 LEU 8 3HD1 LEU 8 -0.273 -13.254 1.652 63 1HD2 LEU 8 1HD2 LEU 8 -1.827 -10.504 1.411 64 2HD2 LEU 8 2HD2 LEU 8 -2.432 -10.868 -0.217 65 3HD2 LEU 8 3HD2 LEU 8 -2.413 -12.131 1.015 66 H ALA 9 H ALA 9 0.858 -7.748 -0.407 67 HA ALA 9 HA ALA 9 -1.471 -6.782 1.155 68 1HB ALA 9 1HB ALA 9 0.012 -4.894 1.825 69 2HB ALA 9 2HB ALA 9 0.527 -6.547 2.269 70 3HB ALA 9 3HB ALA 9 1.300 -5.688 0.903 71 H ARG 10 H ARG 10 0.366 -5.603 -1.522 72 HA ARG 10 HA ARG 10 -1.031 -3.458 -2.548 73 1HB ARG 10 1HB ARG 10 1.162 -4.224 -3.183 74 2HB ARG 10 2HB ARG 10 0.492 -5.798 -3.560 75 1HG ARG 10 1HG ARG 10 1.168 -4.538 -5.578 76 2HG ARG 10 2HG ARG 10 -0.525 -5.065 -5.572 77 1HD ARG 10 1HD ARG 10 -0.251 -2.785 -6.280 78 2HD ARG 10 2HD ARG 10 -1.268 -2.965 -4.806 79 HE ARG 10 HE ARG 10 1.352 -2.386 -3.960 80 1HH1 ARG 10 1HH1 ARG 10 -1.318 -0.671 -5.573 81 2HH1 ARG 10 2HH1 ARG 10 -0.887 0.864 -4.860 82 1HH2 ARG 10 1HH2 ARG 10 1.872 -0.414 -3.053 83 2HH2 ARG 10 2HH2 ARG 10 0.953 1.019 -3.452 84 H ASN 11 H ASN 11 -1.651 -6.901 -2.819 85 HA ASN 11 HA ASN 11 -3.883 -6.570 -4.713 86 1HB ASN 11 1HB ASN 11 -3.028 -9.000 -3.106 87 2HB ASN 11 2HB ASN 11 -4.421 -8.966 -4.190 88 1HD2 ASN 11 2HD2 ASN 11 -2.395 -10.804 -4.598 89 2HD2 ASN 11 1HD2 ASN 11 -1.547 -10.391 -6.078 90 H CYS 12 H CYS 12 -3.785 -7.337 -1.218 91 HA CYS 12 HA CYS 12 -6.389 -6.879 -0.429 92 1HB CYS 12 1HB CYS 12 -4.770 -7.746 1.090 93 2HB CYS 12 2HB CYS 12 -3.730 -6.348 0.922 94 H TYR 13 H TYR 13 -3.817 -4.536 -0.896 95 HA TYR 13 HA TYR 13 -5.340 -2.238 -0.157 96 1HB TYR 13 1HB TYR 13 -2.909 -2.222 -0.141 97 2HB TYR 13 2HB TYR 13 -2.848 -2.544 -1.864 98 HD1 TYR 13 HD1 TYR 13 -3.150 0.054 0.676 99 HD2 TYR 13 HD2 TYR 13 -3.304 -0.796 -3.551 100 HE1 TYR 13 HE1 TYR 13 -2.829 2.470 0.176 101 HE2 TYR 13 HE2 TYR 13 -3.026 1.604 -4.054 102 HH TYR 13 HH TYR 13 -2.623 4.081 -1.482 103 H ASN 14 H ASN 14 -4.810 -3.617 -3.367 104 HA ASN 14 HA ASN 14 -6.343 -1.644 -4.829 105 1HB ASN 14 1HB ASN 14 -5.489 -4.476 -5.563 106 2HB ASN 14 2HB ASN 14 -6.204 -3.314 -6.682 107 1HD2 ASN 14 2HD2 ASN 14 -3.540 -4.679 -6.775 108 2HD2 ASN 14 1HD2 ASN 14 -2.368 -3.380 -6.880 109 H ALA 15 H ALA 15 -6.974 -4.582 -3.113 110 HA ALA 15 HA ALA 15 -9.717 -4.929 -3.990 111 1HB ALA 15 1HB ALA 15 -8.252 -6.096 -1.594 112 2HB ALA 15 2HB ALA 15 -9.821 -6.614 -2.205 113 3HB ALA 15 3HB ALA 15 -8.366 -6.854 -3.205 114 H CYS 16 H CYS 16 -8.134 -3.352 -1.083 115 HA CYS 16 HA CYS 16 -10.674 -2.849 0.180 116 1HB CYS 16 1HB CYS 16 -8.972 -2.753 1.701 117 2HB CYS 16 2HB CYS 16 -7.803 -2.089 0.573 118 H ARG 17 H ARG 17 -8.669 -1.402 -2.307 119 HA ARG 17 HA ARG 17 -10.025 1.134 -2.462 120 1HB ARG 17 2HB ARG 17 -7.640 0.618 -3.281 121 2HB ARG 17 1HB ARG 17 -8.385 -0.230 -4.625 122 1HG ARG 17 1HG ARG 17 -7.871 1.801 -5.551 123 2HG ARG 17 2HG ARG 17 -9.568 2.055 -5.135 124 1HD ARG 17 1HD ARG 17 -7.143 2.934 -3.482 125 2HD ARG 17 2HD ARG 17 -8.055 3.991 -4.550 126 HE ARG 17 HE ARG 17 -8.925 2.764 -1.986 127 1HH1 ARG 17 1HH1 ARG 17 -9.724 5.071 -4.589 128 2HH1 ARG 17 2HH1 ARG 17 -11.174 5.624 -3.790 129 1HH2 ARG 17 1HH2 ARG 17 -10.834 3.493 -1.012 130 2HH2 ARG 17 2HH2 ARG 17 -11.805 4.737 -1.762 131 H PHE 18 H PHE 18 -10.464 -2.058 -3.956 132 HA PHE 18 HA PHE 18 -12.682 -1.442 -5.640 133 1HB PHE 18 1HB PHE 18 -11.277 -3.665 -5.362 134 2HB PHE 18 2HB PHE 18 -12.396 -4.074 -4.126 135 HD1 PHE 18 HD1 PHE 18 -14.814 -4.428 -4.542 136 HD2 PHE 18 HD2 PHE 18 -12.017 -3.650 -7.750 137 HE1 PHE 18 HE1 PHE 18 -16.483 -5.237 -6.196 138 HE2 PHE 18 HE2 PHE 18 -13.692 -4.467 -9.400 139 HZ PHE 18 HZ PHE 18 -15.921 -5.275 -8.623 140 H THR 19 H THR 19 -12.485 -2.751 -2.262 141 HA THR 19 HA THR 19 -15.217 -2.830 -1.814 142 HB THR 19 HB THR 19 -14.689 -3.370 0.390 143 HG1 THR 19 HG1 THR 19 -12.400 -1.913 0.033 144 1HG2 THR 19 1HG2 THR 19 -13.902 -5.331 -0.202 145 2HG2 THR 19 2HG2 THR 19 -13.346 -4.692 -1.733 146 3HG2 THR 19 3HG2 THR 19 -12.274 -4.670 -0.311 147 H GLY 20 H GLY 20 -13.862 0.164 -2.198 148 1HA GLY 20 1HA GLY 20 -14.794 2.229 -1.743 149 2HA GLY 20 2HA GLY 20 -16.025 1.504 -0.707 150 H GLY 21 H GLY 21 -13.509 0.021 0.590 151 1HA GLY 21 1HA GLY 21 -12.762 1.437 2.817 152 2HA GLY 21 2HA GLY 21 -11.866 0.163 1.985 153 H SER 22 H SER 22 -11.865 3.304 2.754 154 HA SER 22 HA SER 22 -11.009 4.855 0.719 155 1HB SER 22 2HB SER 22 -10.487 5.220 3.587 156 2HB SER 22 1HB SER 22 -10.555 6.470 2.346 157 HG SER 22 HG SER 22 -12.712 4.855 3.193 158 H GLN 23 H GLN 23 -9.093 5.893 0.855 159 HA GLN 23 HA GLN 23 -6.886 4.202 -0.007 160 1HB GLN 23 1HB GLN 23 -6.467 7.191 0.351 161 2HB GLN 23 2HB GLN 23 -5.632 6.043 -0.672 162 1HG GLN 23 1HG GLN 23 -6.980 7.264 -2.140 163 2HG GLN 23 2HG GLN 23 -7.792 5.712 -1.958 164 1HE2 GLN 23 2HE2 GLN 23 -7.699 9.051 -0.528 165 2HE2 GLN 23 1HE2 GLN 23 -9.429 9.184 -0.280 166 HA PRO 24 HA PRO 24 -4.975 5.388 4.309 167 1HB PRO 24 1HB PRO 24 -7.743 5.915 5.572 168 2HB PRO 24 2HB PRO 24 -6.186 6.463 6.145 169 1HG PRO 24 1HG PRO 24 -7.779 8.155 4.748 170 2HG PRO 24 2HG PRO 24 -6.080 8.041 4.198 171 1HD PRO 24 1HD PRO 24 -8.458 6.410 3.229 172 2HD PRO 24 2HD PRO 24 -7.405 7.428 2.234 173 H THR 25 H THR 25 -8.247 4.171 4.435 174 HA THR 25 HA THR 25 -7.755 2.080 6.292 175 HB THR 25 HB THR 25 -9.725 2.360 4.137 176 HG1 THR 25 HG1 THR 25 -9.949 2.542 6.941 177 1HG2 THR 25 1HG2 THR 25 -11.011 0.434 5.297 178 2HG2 THR 25 2HG2 THR 25 -9.522 -0.092 4.510 179 3HG2 THR 25 3HG2 THR 25 -9.538 0.180 6.263 180 H CYS 26 H CYS 26 -7.227 2.115 2.863 181 HA CYS 26 HA CYS 26 -6.511 -0.702 2.702 182 1HB CYS 26 1HB CYS 26 -5.711 1.513 0.731 183 2HB CYS 26 2HB CYS 26 -5.777 -0.221 0.443 184 H GLY 27 H GLY 27 -4.666 2.294 2.760 185 1HA GLY 27 1HA GLY 27 -2.145 0.919 2.895 186 2HA GLY 27 2HA GLY 27 -2.379 2.622 3.303 187 H ILE 28 H ILE 28 -4.541 1.491 5.338 188 HA ILE 28 HA ILE 28 -2.679 0.888 7.484 189 HB ILE 28 HB ILE 28 -5.687 1.234 7.369 190 1HG1 ILE 28 1HG1 ILE 28 -3.674 2.969 8.900 191 2HG1 ILE 28 2HG1 ILE 28 -3.964 3.278 7.195 192 1HG2 ILE 28 1HG2 ILE 28 -5.369 -0.313 9.119 193 2HG2 ILE 28 2HG2 ILE 28 -3.974 0.585 9.754 194 3HG2 ILE 28 3HG2 ILE 28 -5.629 1.246 9.873 195 1HD1 ILE 28 1HD1 ILE 28 -6.065 3.360 9.386 196 2HD1 ILE 28 2HD1 ILE 28 -5.388 4.726 8.470 197 3HD1 ILE 28 3HD1 ILE 28 -6.396 3.519 7.645 198 H LEU 29 H LEU 29 -5.518 -0.655 6.103 199 HA LEU 29 HA LEU 29 -5.396 -2.775 8.057 200 1HB LEU 29 1HB LEU 29 -6.955 -2.725 5.435 201 2HB LEU 29 2HB LEU 29 -7.098 -3.996 6.649 202 HG LEU 29 HG LEU 29 -7.716 -1.093 7.083 203 1HD1 LEU 29 1HD1 LEU 29 -9.330 -2.270 5.574 204 2HD1 LEU 29 2HD1 LEU 29 -9.552 -3.538 6.791 205 3HD1 LEU 29 3HD1 LEU 29 -10.120 -1.893 7.117 206 1HD2 LEU 29 1HD2 LEU 29 -8.851 -1.907 9.211 207 2HD2 LEU 29 2HD2 LEU 29 -8.098 -3.491 8.936 208 3HD2 LEU 29 3HD2 LEU 29 -7.096 -2.055 9.245 209 H CYS 30 H CYS 30 -4.600 -2.355 4.748 210 HA CYS 30 HA CYS 30 -3.316 -4.999 4.388 211 1HB CYS 30 1HB CYS 30 -3.180 -2.592 2.529 212 2HB CYS 30 2HB CYS 30 -2.820 -4.246 2.170 213 H ASP 31 H ASP 31 -2.327 -2.119 5.964 214 HA ASP 31 HA ASP 31 -0.334 -1.233 6.515 215 1HB ASP 31 1HB ASP 31 0.678 -4.077 6.131 216 2HB ASP 31 2HB ASP 31 1.510 -2.784 6.987 217 HD2 ASP 31 HD2 ASP 31 -1.658 -4.651 8.715 218 H CYS 32 H CYS 32 -0.974 -0.585 4.046 219 HA CYS 32 HA CYS 32 1.608 -0.618 2.485 220 1HB CYS 32 1HB CYS 32 -1.008 -0.313 1.542 221 2HB CYS 32 2HB CYS 32 -0.370 1.338 1.562 222 H ILE 33 H ILE 33 2.312 1.876 1.861 223 HA ILE 33 HA ILE 33 1.764 3.718 4.135 224 HB ILE 33 HB ILE 33 4.220 4.366 3.990 225 1HG1 ILE 33 1HG1 ILE 33 4.576 1.676 2.627 226 2HG1 ILE 33 2HG1 ILE 33 4.544 3.198 1.717 227 1HG2 ILE 33 1HG2 ILE 33 3.293 2.998 5.839 228 2HG2 ILE 33 2HG2 ILE 33 3.699 1.533 4.940 229 3HG2 ILE 33 3HG2 ILE 33 4.983 2.626 5.499 230 1HD1 ILE 33 1HD1 ILE 33 6.519 2.413 3.871 231 2HD1 ILE 33 2HD1 ILE 33 6.793 2.490 2.120 232 3HD1 ILE 33 3HD1 ILE 33 6.470 3.983 3.047 233 H HIS 34 H HIS 34 3.242 5.836 3.212 234 HA HIS 34 HA HIS 34 2.617 6.198 0.388 235 1HB HIS 34 1HB HIS 34 0.757 7.306 1.627 236 2HB HIS 34 2HB HIS 34 1.931 8.279 2.511 237 HD1 HIS 34 HD1 HIS 34 3.573 9.810 0.818 238 HD2 HIS 34 HD2 HIS 34 -0.111 8.406 -0.681 239 HE1 HIS 34 HE1 HIS 34 3.010 11.210 -1.251 240 HE2 HIS 34 HE2 HIS 34 0.768 10.378 -2.162 241 H VAL 35 H VAL 35 4.503 6.549 -0.543 242 HA VAL 35 HA VAL 35 6.734 7.793 1.020 243 HB VAL 35 HB VAL 35 8.242 6.920 -0.491 244 1HG1 VAL 35 1HG1 VAL 35 6.640 4.705 0.666 245 2HG1 VAL 35 2HG1 VAL 35 8.361 4.704 0.223 246 3HG1 VAL 35 3HG1 VAL 35 7.825 5.757 1.535 247 1HG2 VAL 35 1HG2 VAL 35 7.272 6.506 -2.580 248 2HG2 VAL 35 2HG2 VAL 35 7.662 4.904 -1.906 249 3HG2 VAL 35 3HG2 VAL 35 6.001 5.460 -1.862 250 H THR 36 H THR 36 7.850 9.375 0.254 251 HA THR 36 HA THR 36 7.503 10.227 -2.549 252 HB THR 36 HB THR 36 8.214 12.510 -1.993 253 HG1 THR 36 HG1 THR 36 8.073 13.174 0.196 254 1HG2 THR 36 1HG2 THR 36 6.037 13.261 -1.160 255 2HG2 THR 36 2HG2 THR 36 5.815 11.870 -2.250 256 3HG2 THR 36 3HG2 THR 36 5.693 11.649 -0.496 257 H THR 37 H THR 37 8.776 8.023 -1.791 258 HA THR 37 HA THR 37 11.426 8.174 -1.135 259 HB THR 37 HB THR 37 11.540 5.948 -2.200 260 HG1 THR 37 HG1 THR 37 9.734 6.221 -3.445 261 1HG2 THR 37 1HG2 THR 37 10.564 4.889 -0.251 262 2HG2 THR 37 2HG2 THR 37 11.768 6.130 0.058 263 3HG2 THR 37 3HG2 THR 37 10.083 6.501 0.349 264 H THR 38 H THR 38 12.714 7.172 -2.866 265 HA THR 38 HA THR 38 12.870 8.237 -5.611 266 HB THR 38 HB THR 38 14.255 5.869 -4.571 267 HG1 THR 38 HG1 THR 38 16.000 7.310 -4.280 268 1HG2 THR 38 1HG2 THR 38 14.223 6.049 -7.069 269 2HG2 THR 38 2HG2 THR 38 14.886 7.684 -6.940 270 3HG2 THR 38 3HG2 THR 38 15.854 6.291 -6.417 271 H THR 39 H THR 39 11.811 5.078 -4.027 272 HA THR 39 HA THR 39 9.931 4.257 -5.970 273 HB THR 39 HB THR 39 12.230 2.581 -5.442 274 HG1 THR 39 HG1 THR 39 12.330 4.492 -7.529 275 1HG2 THR 39 1HG2 THR 39 10.413 1.560 -6.653 276 2HG2 THR 39 2HG2 THR 39 10.401 2.911 -7.822 277 3HG2 THR 39 3HG2 THR 39 11.765 1.750 -7.780 278 H CYS 40 H CYS 40 9.376 2.094 -5.233 279 HA CYS 40 HA CYS 40 8.475 2.181 -2.615 280 1HB CYS 40 1HB CYS 40 8.535 -0.164 -4.559 281 2HB CYS 40 2HB CYS 40 7.799 -0.269 -2.966 282 HA PRO 41 HA PRO 41 12.171 1.402 -0.515 283 1HB PRO 41 2HB PRO 41 10.817 0.697 1.965 284 2HB PRO 41 1HB PRO 41 11.622 2.178 1.590 285 1HG PRO 41 1HG PRO 41 8.810 1.269 1.609 286 2HG PRO 41 2HG PRO 41 9.413 2.918 1.585 287 1HD PRO 41 1HD PRO 41 8.170 1.611 -0.569 288 2HD PRO 41 2HD PRO 41 9.288 2.984 -0.754 289 H SER 42 H SER 42 13.271 0.077 1.026 290 HA SER 42 HA SER 42 13.262 -2.782 0.910 291 1HB SER 42 1HB SER 42 14.204 -0.773 3.002 292 2HB SER 42 2HB SER 42 14.539 -2.516 3.047 293 HG SER 42 HG SER 42 16.246 -1.329 2.087 294 H SER 43 H SER 43 11.605 -0.281 3.096 295 HA SER 43 HA SER 43 10.738 -2.233 4.980 296 1HB SER 43 1HB SER 43 9.514 -0.349 5.875 297 2HB SER 43 2HB SER 43 11.128 0.201 5.428 298 HG SER 43 HG SER 43 9.480 1.642 4.752 299 H HIS 44 H HIS 44 9.540 -1.077 1.970 300 HA HIS 44 HA HIS 44 7.062 -2.757 2.162 301 1HB HIS 44 1HB HIS 44 7.007 0.201 1.562 302 2HB HIS 44 2HB HIS 44 5.732 -0.919 1.197 303 HD1 HIS 44 HD1 HIS 44 7.671 0.269 4.307 304 HD2 HIS 44 HD2 HIS 44 4.045 -1.505 3.140 305 HE1 HIS 44 HE1 HIS 44 6.239 0.033 6.413 306 HE2 HIS 44 HE2 HIS 44 4.019 -1.063 5.719 307 HA PRO 45 HA PRO 45 9.610 -3.000 -1.789 308 1HB PRO 45 1HB PRO 45 9.201 -5.668 -2.426 309 2HB PRO 45 2HB PRO 45 10.424 -5.056 -1.286 310 1HG PRO 45 1HG PRO 45 7.643 -6.071 -0.630 311 2HG PRO 45 2HG PRO 45 9.191 -6.555 0.120 312 1HD PRO 45 1HD PRO 45 7.675 -4.749 1.323 313 2HD PRO 45 2HD PRO 45 9.410 -4.419 1.203 314 H SER 46 H SER 46 6.108 -3.948 -1.562 315 HA SER 46 HA SER 46 5.876 -3.954 -4.503 316 1HB SER 46 1HB SER 46 4.764 -5.742 -3.289 317 2HB SER 46 2HB SER 46 3.951 -4.629 -2.231 318 HG SER 46 HG SER 46 2.989 -3.797 -4.235 319 HXT SER 46 HO OH 47 3.651 -1.126 -4.605 Start of MODEL 16 1 1H LYS 1 1H LYS 1 4.448 8.959 -3.563 2 2H LYS 1 2H LYS 1 4.053 9.109 -5.156 3 3H LYS 1 3H LYS 1 2.865 9.078 -4.015 4 HA LYS 1 HA LYS 1 2.968 7.035 -5.160 5 1HB LYS 1 1HB LYS 1 5.377 7.313 -5.709 6 2HB LYS 1 2HB LYS 1 5.761 6.660 -4.123 7 1HG LYS 1 1HG LYS 1 3.785 5.074 -5.766 8 2HG LYS 1 2HG LYS 1 5.359 5.215 -6.491 9 1HD LYS 1 1HD LYS 1 4.982 4.284 -3.604 10 2HD LYS 1 2HD LYS 1 4.950 3.178 -4.980 11 1HE LYS 1 1HE LYS 1 7.303 5.002 -4.255 12 2HE LYS 1 2HE LYS 1 7.162 3.283 -3.893 13 1HZ LYS 1 1HZ LYS 1 8.419 3.605 -5.845 14 2HZ LYS 1 2HZ LYS 1 6.977 2.922 -6.277 15 3HZ LYS 1 3HZ LYS 1 7.245 4.528 -6.540 16 H SER 2 H SER 2 2.675 4.937 -4.118 17 HA SER 2 HA SER 2 2.505 4.811 -1.158 18 1HB SER 2 1HB SER 2 0.144 4.494 -3.071 19 2HB SER 2 2HB SER 2 0.150 3.948 -1.385 20 HG SER 2 HG SER 2 0.547 6.097 -0.764 21 H CYS 3 H CYS 3 3.338 2.948 -0.505 22 HA CYS 3 HA CYS 3 3.669 0.852 -2.557 23 1HB CYS 3 1HB CYS 3 5.714 2.221 -2.206 24 2HB CYS 3 2HB CYS 3 5.801 1.539 -0.573 25 H CYS 4 H CYS 4 3.649 -1.373 -1.734 26 HA CYS 4 HA CYS 4 2.427 -1.771 0.931 27 1HB CYS 4 1HB CYS 4 2.226 -3.099 -1.796 28 2HB CYS 4 2HB CYS 4 1.534 -3.781 -0.358 29 H ARG 5 H ARG 5 2.806 -3.526 2.138 30 HA ARG 5 HA ARG 5 5.433 -4.181 2.378 31 1HB ARG 5 1HB ARG 5 3.443 -6.288 3.109 32 2HB ARG 5 2HB ARG 5 4.959 -5.824 3.902 33 1HG ARG 5 1HG ARG 5 2.402 -4.172 3.904 34 2HG ARG 5 2HG ARG 5 2.735 -5.433 5.079 35 1HD ARG 5 1HD ARG 5 4.628 -3.097 4.585 36 2HD ARG 5 2HD ARG 5 3.445 -3.135 5.919 37 HE ARG 5 HE ARG 5 5.086 -5.461 5.932 38 1HH1 ARG 5 1HH1 ARG 5 5.259 -1.992 6.726 39 2HH1 ARG 5 2HH1 ARG 5 6.613 -2.192 7.812 40 1HH2 ARG 5 1HH2 ARG 5 6.825 -5.689 7.395 41 2HH2 ARG 5 2HH2 ARG 5 7.475 -4.292 8.224 42 H ASN 6 H ASN 6 3.000 -5.538 0.253 43 HA ASN 6 HA ASN 6 4.731 -7.292 -1.071 44 1HB ASN 6 1HB ASN 6 2.533 -8.215 0.874 45 2HB ASN 6 2HB ASN 6 2.925 -9.224 -0.515 46 1HD2 ASN 6 2HD2 ASN 6 3.107 -9.778 2.265 47 2HD2 ASN 6 1HD2 ASN 6 4.754 -10.357 2.528 48 H THR 7 H THR 7 3.502 -8.624 -2.393 49 HA THR 7 HA THR 7 2.017 -6.920 -4.262 50 HB THR 7 HB THR 7 2.927 -9.698 -4.410 51 HG1 THR 7 HG1 THR 7 3.921 -7.306 -5.560 52 1HG2 THR 7 1HG2 THR 7 0.964 -9.305 -5.834 53 2HG2 THR 7 2HG2 THR 7 1.660 -7.759 -6.395 54 3HG2 THR 7 3HG2 THR 7 2.403 -9.309 -6.890 55 H LEU 8 H LEU 8 1.563 -9.560 -2.036 56 HA LEU 8 HA LEU 8 -1.184 -10.106 -2.212 57 1HB LEU 8 1HB LEU 8 1.074 -10.745 -0.632 58 2HB LEU 8 2HB LEU 8 0.239 -9.801 0.476 59 HG LEU 8 HG LEU 8 -0.915 -12.311 -0.799 60 1HD1 LEU 8 1HD1 LEU 8 0.850 -12.668 0.921 61 2HD1 LEU 8 2HD1 LEU 8 -0.038 -11.639 2.061 62 3HD1 LEU 8 3HD1 LEU 8 -0.738 -13.185 1.521 63 1HD2 LEU 8 1HD2 LEU 8 -2.137 -10.350 1.215 64 2HD2 LEU 8 2HD2 LEU 8 -2.748 -10.730 -0.406 65 3HD2 LEU 8 3HD2 LEU 8 -2.793 -11.962 0.861 66 H ALA 9 H ALA 9 0.727 -7.775 -0.549 67 HA ALA 9 HA ALA 9 -1.553 -6.696 0.988 68 1HB ALA 9 1HB ALA 9 -0.048 -4.886 1.644 69 2HB ALA 9 2HB ALA 9 0.515 -6.546 2.028 70 3HB ALA 9 3HB ALA 9 1.196 -5.650 0.633 71 H ARG 10 H ARG 10 0.244 -5.654 -1.804 72 HA ARG 10 HA ARG 10 -1.229 -3.355 -2.608 73 1HB ARG 10 1HB ARG 10 0.857 -3.859 -3.415 74 2HB ARG 10 2HB ARG 10 0.386 -5.445 -4.006 75 1HG ARG 10 1HG ARG 10 -1.007 -4.584 -5.731 76 2HG ARG 10 2HG ARG 10 -1.055 -2.942 -5.030 77 1HD ARG 10 1HD ARG 10 1.473 -4.348 -5.823 78 2HD ARG 10 2HD ARG 10 0.512 -3.346 -6.937 79 HE ARG 10 HE ARG 10 1.428 -2.264 -4.278 80 1HH1 ARG 10 1HH1 ARG 10 1.399 -1.704 -7.789 81 2HH1 ARG 10 2HH1 ARG 10 1.964 -0.060 -7.604 82 1HH2 ARG 10 1HH2 ARG 10 2.204 -0.240 -4.083 83 2HH2 ARG 10 2HH2 ARG 10 2.407 0.793 -5.478 84 H ASN 11 H ASN 11 -1.645 -6.759 -3.183 85 HA ASN 11 HA ASN 11 -4.002 -6.491 -4.895 86 1HB ASN 11 1HB ASN 11 -3.085 -8.901 -3.285 87 2HB ASN 11 2HB ASN 11 -4.479 -8.903 -4.364 88 1HD2 ASN 11 2HD2 ASN 11 -2.479 -10.713 -4.813 89 2HD2 ASN 11 1HD2 ASN 11 -1.619 -10.288 -6.278 90 H CYS 12 H CYS 12 -3.893 -7.312 -1.415 91 HA CYS 12 HA CYS 12 -6.474 -6.939 -0.584 92 1HB CYS 12 1HB CYS 12 -4.776 -7.812 0.872 93 2HB CYS 12 2HB CYS 12 -3.799 -6.362 0.715 94 H TYR 13 H TYR 13 -3.958 -4.533 -0.939 95 HA TYR 13 HA TYR 13 -5.505 -2.281 -0.134 96 1HB TYR 13 1HB TYR 13 -3.141 -2.176 -0.045 97 2HB TYR 13 2HB TYR 13 -2.975 -2.595 -1.734 98 HD1 TYR 13 HD1 TYR 13 -3.331 0.149 0.612 99 HD2 TYR 13 HD2 TYR 13 -3.236 -0.990 -3.540 100 HE1 TYR 13 HE1 TYR 13 -2.851 2.507 -0.020 101 HE2 TYR 13 HE2 TYR 13 -2.749 1.350 -4.182 102 HH TYR 13 HH TYR 13 -2.477 3.996 -1.765 103 H ASN 14 H ASN 14 -4.968 -3.529 -3.406 104 HA ASN 14 HA ASN 14 -6.522 -1.500 -4.764 105 1HB ASN 14 1HB ASN 14 -5.622 -4.288 -5.617 106 2HB ASN 14 2HB ASN 14 -6.392 -3.109 -6.689 107 1HD2 ASN 14 2HD2 ASN 14 -3.709 -4.351 -6.920 108 2HD2 ASN 14 1HD2 ASN 14 -2.578 -3.020 -6.989 109 H ALA 15 H ALA 15 -7.098 -4.542 -3.223 110 HA ALA 15 HA ALA 15 -9.859 -4.882 -4.059 111 1HB ALA 15 1HB ALA 15 -8.500 -6.806 -3.318 112 2HB ALA 15 2HB ALA 15 -8.370 -6.091 -1.697 113 3HB ALA 15 3HB ALA 15 -9.953 -6.589 -2.305 114 H CYS 16 H CYS 16 -8.268 -3.395 -1.101 115 HA CYS 16 HA CYS 16 -10.798 -2.843 0.147 116 1HB CYS 16 1HB CYS 16 -9.092 -2.818 1.663 117 2HB CYS 16 2HB CYS 16 -7.905 -2.144 0.557 118 H ARG 17 H ARG 17 -8.770 -1.392 -2.339 119 HA ARG 17 HA ARG 17 -10.153 1.144 -2.426 120 1HB ARG 17 2HB ARG 17 -7.732 0.684 -3.203 121 2HB ARG 17 1HB ARG 17 -8.443 -0.099 -4.605 122 1HG ARG 17 1HG ARG 17 -7.917 2.002 -5.398 123 2HG ARG 17 2HG ARG 17 -9.632 2.201 -5.016 124 1HD ARG 17 1HD ARG 17 -7.245 3.026 -3.284 125 2HD ARG 17 2HD ARG 17 -8.197 4.125 -4.270 126 HE ARG 17 HE ARG 17 -8.996 2.723 -1.779 127 1HH1 ARG 17 1HH1 ARG 17 -9.970 5.082 -4.281 128 2HH1 ARG 17 2HH1 ARG 17 -11.454 5.484 -3.454 129 1HH2 ARG 17 1HH2 ARG 17 -10.952 3.249 -0.781 130 2HH2 ARG 17 2HH2 ARG 17 -12.003 4.462 -1.476 131 H PHE 18 H PHE 18 -10.573 -2.029 -3.946 132 HA PHE 18 HA PHE 18 -12.774 -1.376 -5.650 133 1HB PHE 18 1HB PHE 18 -11.420 -3.638 -5.350 134 2HB PHE 18 2HB PHE 18 -12.551 -4.008 -4.121 135 HD1 PHE 18 HD1 PHE 18 -14.993 -4.235 -4.523 136 HD2 PHE 18 HD2 PHE 18 -12.150 -3.702 -7.738 137 HE1 PHE 18 HE1 PHE 18 -16.685 -5.030 -6.157 138 HE2 PHE 18 HE2 PHE 18 -13.844 -4.500 -9.361 139 HZ PHE 18 HZ PHE 18 -16.122 -5.151 -8.583 140 H THR 19 H THR 19 -12.591 -2.701 -2.263 141 HA THR 19 HA THR 19 -15.325 -2.378 -1.706 142 HB THR 19 HB THR 19 -14.844 -3.086 0.387 143 HG1 THR 19 HG1 THR 19 -12.438 -1.783 0.213 144 1HG2 THR 19 1HG2 THR 19 -13.714 -4.533 -1.662 145 2HG2 THR 19 2HG2 THR 19 -12.426 -4.463 -0.437 146 3HG2 THR 19 3HG2 THR 19 -14.006 -5.089 -0.014 147 H GLY 20 H GLY 20 -15.908 -1.246 0.512 148 1HA GLY 20 1HA GLY 20 -15.861 1.680 0.047 149 2HA GLY 20 2HA GLY 20 -16.873 0.771 1.173 150 H GLY 21 H GLY 21 -13.454 0.158 0.883 151 1HA GLY 21 1HA GLY 21 -12.723 1.265 3.521 152 2HA GLY 21 2HA GLY 21 -11.875 0.012 2.600 153 H SER 22 H SER 22 -11.985 3.297 3.206 154 HA SER 22 HA SER 22 -11.224 4.637 0.949 155 1HB SER 22 2HB SER 22 -10.590 5.215 3.753 156 2HB SER 22 1HB SER 22 -10.604 6.366 2.443 157 HG SER 22 HG SER 22 -12.844 4.965 3.459 158 H GLN 23 H GLN 23 -9.217 5.735 1.171 159 HA GLN 23 HA GLN 23 -7.061 4.022 0.203 160 1HB GLN 23 1HB GLN 23 -6.790 7.019 0.688 161 2HB GLN 23 2HB GLN 23 -5.807 5.975 -0.338 162 1HG GLN 23 1HG GLN 23 -7.844 5.493 -1.708 163 2HG GLN 23 2HG GLN 23 -8.747 6.677 -0.758 164 1HE2 GLN 23 2HE2 GLN 23 -7.647 8.950 -0.636 165 2HE2 GLN 23 1HE2 GLN 23 -6.950 9.540 -2.132 166 HA PRO 24 HA PRO 24 -5.045 5.158 4.469 167 1HB PRO 24 1HB PRO 24 -7.723 5.648 5.932 168 2HB PRO 24 2HB PRO 24 -6.152 6.286 6.328 169 1HG PRO 24 1HG PRO 24 -7.997 7.835 5.049 170 2HG PRO 24 2HG PRO 24 -6.341 7.837 4.349 171 1HD PRO 24 2HD PRO 24 -8.620 5.941 3.678 172 2HD PRO 24 1HD PRO 24 -7.890 7.042 2.546 173 H THR 25 H THR 25 -8.305 3.978 4.714 174 HA THR 25 HA THR 25 -7.810 1.781 6.451 175 HB THR 25 HB THR 25 -9.795 2.185 4.341 176 HG1 THR 25 HG1 THR 25 -9.966 3.478 6.178 177 1HG2 THR 25 1HG2 THR 25 -11.063 0.205 5.445 178 2HG2 THR 25 2HG2 THR 25 -9.597 -0.276 4.596 179 3HG2 THR 25 3HG2 THR 25 -9.571 -0.093 6.356 180 H CYS 26 H CYS 26 -7.319 1.994 3.009 181 HA CYS 26 HA CYS 26 -6.571 -0.805 2.702 182 1HB CYS 26 1HB CYS 26 -5.782 1.491 0.854 183 2HB CYS 26 2HB CYS 26 -5.824 -0.224 0.484 184 H GLY 27 H GLY 27 -4.629 2.136 2.794 185 1HA GLY 27 1HA GLY 27 -2.188 0.734 3.101 186 2HA GLY 27 2HA GLY 27 -2.427 2.435 3.553 187 H ILE 28 H ILE 28 -4.675 1.242 5.479 188 HA ILE 28 HA ILE 28 -2.845 0.525 7.621 189 HB ILE 28 HB ILE 28 -5.858 0.850 7.534 190 1HG1 ILE 28 1HG1 ILE 28 -3.867 2.539 9.150 191 2HG1 ILE 28 2HG1 ILE 28 -4.127 2.916 7.452 192 1HG2 ILE 28 1HG2 ILE 28 -5.510 -0.772 9.211 193 2HG2 ILE 28 2HG2 ILE 28 -4.115 0.107 9.868 194 3HG2 ILE 28 3HG2 ILE 28 -5.774 0.748 10.046 195 1HD1 ILE 28 1HD1 ILE 28 -5.590 4.291 8.806 196 2HD1 ILE 28 2HD1 ILE 28 -6.558 3.146 7.854 197 3HD1 ILE 28 3HD1 ILE 28 -6.294 2.856 9.585 198 H LEU 29 H LEU 29 -5.650 -0.961 6.127 199 HA LEU 29 HA LEU 29 -5.525 -3.203 7.939 200 1HB LEU 29 1HB LEU 29 -7.026 -2.996 5.294 201 2HB LEU 29 2HB LEU 29 -7.188 -4.347 6.427 202 HG LEU 29 HG LEU 29 -7.846 -1.483 7.028 203 1HD1 LEU 29 1HD1 LEU 29 -9.421 -2.552 5.401 204 2HD1 LEU 29 2HD1 LEU 29 -9.661 -3.908 6.515 205 3HD1 LEU 29 3HD1 LEU 29 -10.232 -2.291 6.955 206 1HD2 LEU 29 1HD2 LEU 29 -8.270 -3.993 8.710 207 2HD2 LEU 29 2HD2 LEU 29 -7.271 -2.589 9.131 208 3HD2 LEU 29 3HD2 LEU 29 -9.020 -2.423 9.058 209 H CYS 30 H CYS 30 -4.649 -2.517 4.698 210 HA CYS 30 HA CYS 30 -3.215 -5.076 4.231 211 1HB CYS 30 1HB CYS 30 -3.315 -2.677 2.380 212 2HB CYS 30 2HB CYS 30 -2.916 -4.329 2.017 213 H ASP 31 H ASP 31 -2.388 -2.240 5.925 214 HA ASP 31 HA ASP 31 -0.429 -1.385 6.606 215 1HB ASP 31 1HB ASP 31 0.703 -4.107 5.822 216 2HB ASP 31 2HB ASP 31 1.409 -2.968 6.960 217 HD2 ASP 31 HD2 ASP 31 0.008 -2.346 8.763 218 H CYS 32 H CYS 32 -1.080 -0.628 4.041 219 HA CYS 32 HA CYS 32 1.595 -0.350 2.601 220 1HB CYS 32 1HB CYS 32 -1.044 0.559 1.448 221 2HB CYS 32 2HB CYS 32 0.500 0.475 0.689 222 H ILE 33 H ILE 33 2.090 2.009 1.748 223 HA ILE 33 HA ILE 33 1.416 3.986 3.894 224 HB ILE 33 HB ILE 33 3.882 4.536 3.890 225 1HG1 ILE 33 1HG1 ILE 33 4.263 1.840 2.546 226 2HG1 ILE 33 2HG1 ILE 33 4.288 3.354 1.632 227 1HG2 ILE 33 1HG2 ILE 33 2.838 3.259 5.682 228 2HG2 ILE 33 2HG2 ILE 33 3.150 1.750 4.821 229 3HG2 ILE 33 3HG2 ILE 33 4.501 2.736 5.416 230 1HD1 ILE 33 1HD1 ILE 33 6.182 2.689 3.922 231 2HD1 ILE 33 2HD1 ILE 33 6.541 2.597 2.189 232 3HD1 ILE 33 3HD1 ILE 33 6.177 4.164 2.950 233 H HIS 34 H HIS 34 2.984 6.016 3.058 234 HA HIS 34 HA HIS 34 2.674 6.351 0.193 235 1HB HIS 34 1HB HIS 34 0.717 7.570 1.194 236 2HB HIS 34 2HB HIS 34 1.831 8.523 2.173 237 HD1 HIS 34 HD1 HIS 34 0.243 8.344 -1.175 238 HD2 HIS 34 HD2 HIS 34 3.609 10.208 0.562 239 HE1 HIS 34 HE1 HIS 34 1.020 10.171 -2.790 240 HE2 HIS 34 HE2 HIS 34 3.065 11.313 -1.737 241 H VAL 35 H VAL 35 4.551 6.613 -0.596 242 HA VAL 35 HA VAL 35 6.651 7.962 1.022 243 HB VAL 35 HB VAL 35 8.267 7.057 -0.301 244 1HG1 VAL 35 1HG1 VAL 35 6.778 4.731 0.737 245 2HG1 VAL 35 2HG1 VAL 35 8.536 4.958 0.554 246 3HG1 VAL 35 3HG1 VAL 35 7.673 5.939 1.750 247 1HG2 VAL 35 1HG2 VAL 35 6.327 5.257 -1.704 248 2HG2 VAL 35 2HG2 VAL 35 7.374 6.530 -2.431 249 3HG2 VAL 35 3HG2 VAL 35 8.095 5.085 -1.721 250 H THR 36 H THR 36 7.548 9.588 0.288 251 HA THR 36 HA THR 36 7.594 10.250 -2.592 252 HB THR 36 HB THR 36 8.165 12.574 -2.076 253 HG1 THR 36 HG1 THR 36 7.411 11.911 0.587 254 1HG2 THR 36 1HG2 THR 36 5.487 11.727 -0.868 255 2HG2 THR 36 2HG2 THR 36 5.884 13.319 -1.558 256 3HG2 THR 36 3HG2 THR 36 5.824 11.877 -2.601 257 H THR 37 H THR 37 8.782 8.161 -1.662 258 HA THR 37 HA THR 37 11.426 8.523 -0.729 259 HB THR 37 HB THR 37 10.287 6.078 -1.652 260 HG1 THR 37 HG1 THR 37 10.945 7.167 0.926 261 1HG2 THR 37 1HG2 THR 37 12.132 5.074 -0.182 262 2HG2 THR 37 2HG2 THR 37 12.658 5.634 -1.746 263 3HG2 THR 37 3HG2 THR 37 12.946 6.646 -0.309 264 H THR 38 H THR 38 12.795 7.365 -2.291 265 HA THR 38 HA THR 38 13.179 8.379 -5.022 266 HB THR 38 HB THR 38 14.417 5.994 -3.839 267 HG1 THR 38 HG1 THR 38 15.339 8.667 -3.938 268 1HG2 THR 38 1HG2 THR 38 14.626 6.087 -6.315 269 2HG2 THR 38 2HG2 THR 38 15.276 7.729 -6.198 270 3HG2 THR 38 3HG2 THR 38 16.192 6.362 -5.538 271 H THR 39 H THR 39 12.128 5.184 -3.609 272 HA THR 39 HA THR 39 10.101 4.578 -5.498 273 HB THR 39 HB THR 39 12.234 2.671 -5.044 274 HG1 THR 39 HG1 THR 39 13.517 4.313 -5.828 275 1HG2 THR 39 1HG2 THR 39 11.679 1.950 -7.388 276 2HG2 THR 39 2HG2 THR 39 10.283 1.920 -6.303 277 3HG2 THR 39 3HG2 THR 39 10.483 3.279 -7.437 278 H CYS 40 H CYS 40 9.411 2.435 -4.775 279 HA CYS 40 HA CYS 40 8.445 2.067 -2.259 280 1HB CYS 40 1HB CYS 40 9.352 0.177 -4.465 281 2HB CYS 40 2HB CYS 40 8.892 -0.540 -2.941 282 HA PRO 41 HA PRO 41 12.310 1.536 0.119 283 1HB PRO 41 1HB PRO 41 11.280 1.603 2.610 284 2HB PRO 41 2HB PRO 41 11.282 3.024 1.534 285 1HG PRO 41 1HG PRO 41 9.017 1.071 1.989 286 2HG PRO 41 2HG PRO 41 8.969 2.855 2.074 287 1HD PRO 41 1HD PRO 41 8.212 1.576 -0.186 288 2HD PRO 41 2HD PRO 41 9.139 3.091 -0.277 289 H SER 42 H SER 42 13.018 0.263 1.935 290 HA SER 42 HA SER 42 13.069 -2.558 1.519 291 1HB SER 42 1HB SER 42 13.703 -0.800 3.927 292 2HB SER 42 2HB SER 42 14.105 -2.528 3.807 293 HG SER 42 HG SER 42 15.371 -2.010 1.959 294 H SER 43 H SER 43 11.024 -0.373 3.469 295 HA SER 43 HA SER 43 10.050 -2.491 5.259 296 1HB SER 43 2HB SER 43 10.411 -0.214 6.055 297 2HB SER 43 1HB SER 43 9.113 0.275 4.967 298 HG SER 43 HG SER 43 7.749 -1.216 6.104 299 H HIS 44 H HIS 44 9.209 -1.025 2.294 300 HA HIS 44 HA HIS 44 6.718 -2.702 1.999 301 1HB HIS 44 1HB HIS 44 6.912 0.279 1.444 302 2HB HIS 44 2HB HIS 44 5.573 -0.774 1.004 303 HD1 HIS 44 HD1 HIS 44 7.390 0.529 4.093 304 HD2 HIS 44 HD2 HIS 44 3.763 -1.276 2.978 305 HE1 HIS 44 HE1 HIS 44 5.932 0.447 6.181 306 HE2 HIS 44 HE2 HIS 44 3.686 -0.625 5.501 307 HA PRO 45 HA PRO 45 9.532 -2.956 -1.716 308 1HB PRO 45 1HB PRO 45 9.068 -5.575 -2.425 309 2HB PRO 45 2HB PRO 45 10.177 -5.078 -1.117 310 1HG PRO 45 1HG PRO 45 7.257 -5.867 -0.848 311 2HG PRO 45 2HG PRO 45 8.647 -6.566 0.037 312 1HD PRO 45 1HD PRO 45 7.242 -4.599 1.206 313 2HD PRO 45 2HD PRO 45 9.001 -4.509 1.250 314 H SER 46 H SER 46 5.967 -3.905 -1.632 315 HA SER 46 HA SER 46 5.980 -4.329 -4.507 316 1HB SER 46 1HB SER 46 4.738 -5.876 -3.337 317 2HB SER 46 2HB SER 46 4.090 -4.721 -2.204 318 HG SER 46 HG SER 46 3.509 -4.932 -4.991 319 HXT SER 46 HO OH 47 4.979 -1.204 -5.558 Start of MODEL 17 1 1H LYS 1 1H LYS 1 3.504 9.533 -4.883 2 2H LYS 1 2H LYS 1 2.203 8.987 -4.036 3 3H LYS 1 3H LYS 1 3.500 9.612 -3.239 4 HA LYS 1 HA LYS 1 3.460 7.203 -4.857 5 1HB LYS 1 1HB LYS 1 5.687 8.836 -4.171 6 2HB LYS 1 2HB LYS 1 5.784 7.451 -3.099 7 1HG LYS 1 1HG LYS 1 5.607 7.324 -6.134 8 2HG LYS 1 2HG LYS 1 7.068 7.163 -5.153 9 1HD LYS 1 1HD LYS 1 5.934 5.184 -3.987 10 2HD LYS 1 2HD LYS 1 4.683 5.270 -5.230 11 1HE LYS 1 1HE LYS 1 6.198 3.637 -6.048 12 2HE LYS 1 2HE LYS 1 6.598 5.086 -6.973 13 1HZ LYS 1 1HZ LYS 1 8.024 4.100 -4.599 14 2HZ LYS 1 2HZ LYS 1 8.530 3.974 -6.160 15 3HZ LYS 1 3HZ LYS 1 8.421 5.457 -5.448 16 H SER 2 H SER 2 2.904 5.339 -3.839 17 HA SER 2 HA SER 2 2.613 5.068 -0.891 18 1HB SER 2 1HB SER 2 0.272 4.982 -2.860 19 2HB SER 2 2HB SER 2 0.228 4.389 -1.195 20 HG SER 2 HG SER 2 0.768 6.496 -0.499 21 H CYS 3 H CYS 3 3.549 3.272 -0.449 22 HA CYS 3 HA CYS 3 3.863 1.196 -2.538 23 1HB CYS 3 1HB CYS 3 5.672 2.248 -0.367 24 2HB CYS 3 2HB CYS 3 6.023 0.811 -1.325 25 H CYS 4 H CYS 4 3.581 -1.058 -1.861 26 HA CYS 4 HA CYS 4 2.251 -1.431 0.739 27 1HB CYS 4 1HB CYS 4 2.043 -2.748 -1.988 28 2HB CYS 4 2HB CYS 4 1.419 -3.476 -0.565 29 H ARG 5 H ARG 5 2.538 -3.075 1.879 30 HA ARG 5 HA ARG 5 5.070 -3.847 2.405 31 1HB ARG 5 1HB ARG 5 3.355 -3.610 4.048 32 2HB ARG 5 2HB ARG 5 2.260 -4.690 3.169 33 1HG ARG 5 1HG ARG 5 2.877 -5.835 5.062 34 2HG ARG 5 2HG ARG 5 3.688 -6.604 3.698 35 1HD ARG 5 1HD ARG 5 5.374 -6.357 5.485 36 2HD ARG 5 2HD ARG 5 5.761 -5.158 4.237 37 HE ARG 5 HE ARG 5 4.059 -3.926 6.109 38 1HH1 ARG 5 1HH1 ARG 5 7.357 -5.281 6.079 39 2HH1 ARG 5 2HH1 ARG 5 7.949 -4.150 7.271 40 1HH2 ARG 5 1HH2 ARG 5 4.873 -2.453 7.627 41 2HH2 ARG 5 2HH2 ARG 5 6.538 -2.543 8.157 42 H ASN 6 H ASN 6 2.959 -5.287 0.134 43 HA ASN 6 HA ASN 6 4.791 -6.628 -1.173 44 1HB ASN 6 1HB ASN 6 3.711 -9.093 -0.779 45 2HB ASN 6 2HB ASN 6 5.182 -8.533 -0.005 46 1HD2 ASN 6 2HD2 ASN 6 1.838 -7.578 0.945 47 2HD2 ASN 6 1HD2 ASN 6 1.917 -8.351 2.522 48 H THR 7 H THR 7 3.862 -8.069 -2.747 49 HA THR 7 HA THR 7 1.954 -6.577 -4.337 50 HB THR 7 HB THR 7 3.133 -9.238 -4.635 51 HG1 THR 7 HG1 THR 7 3.689 -6.717 -5.797 52 1HG2 THR 7 1HG2 THR 7 1.038 -9.147 -5.864 53 2HG2 THR 7 2HG2 THR 7 1.387 -7.483 -6.403 54 3HG2 THR 7 3HG2 THR 7 2.337 -8.856 -7.048 55 H LEU 8 H LEU 8 1.830 -9.197 -2.024 56 HA LEU 8 HA LEU 8 -0.849 -10.073 -2.117 57 1HB LEU 8 1HB LEU 8 1.503 -10.407 -0.589 58 2HB LEU 8 2HB LEU 8 0.590 -9.534 0.499 59 HG LEU 8 HG LEU 8 -0.329 -12.182 -0.644 60 1HD1 LEU 8 1HD1 LEU 8 1.508 -12.296 1.023 61 2HD1 LEU 8 2HD1 LEU 8 0.564 -11.304 2.152 62 3HD1 LEU 8 3HD1 LEU 8 0.001 -12.932 1.715 63 1HD2 LEU 8 1HD2 LEU 8 -2.299 -10.756 -0.253 64 2HD2 LEU 8 2HD2 LEU 8 -2.192 -11.938 1.058 65 3HD2 LEU 8 3HD2 LEU 8 -1.674 -10.261 1.336 66 H ALA 9 H ALA 9 0.840 -7.496 -0.577 67 HA ALA 9 HA ALA 9 -1.446 -6.601 1.067 68 1HB ALA 9 1HB ALA 9 1.149 -5.268 0.576 69 2HB ALA 9 2HB ALA 9 -0.142 -4.613 1.586 70 3HB ALA 9 3HB ALA 9 0.595 -6.187 2.009 71 H ARG 10 H ARG 10 0.153 -5.542 -1.799 72 HA ARG 10 HA ARG 10 -1.287 -3.372 -2.765 73 1HB ARG 10 1HB ARG 10 0.939 -4.032 -3.420 74 2HB ARG 10 2HB ARG 10 0.330 -5.626 -3.810 75 1HG ARG 10 1HG ARG 10 0.943 -4.364 -5.833 76 2HG ARG 10 2HG ARG 10 -0.723 -4.954 -5.798 77 1HD ARG 10 1HD ARG 10 -0.584 -2.691 -6.527 78 2HD ARG 10 2HD ARG 10 -1.517 -2.867 -4.997 79 HE ARG 10 HE ARG 10 1.111 -2.182 -4.285 80 1HH1 ARG 10 1HH1 ARG 10 -1.682 -0.594 -5.815 81 2HH1 ARG 10 2HH1 ARG 10 -1.238 0.985 -5.213 82 1HH2 ARG 10 1HH2 ARG 10 1.684 -0.127 -3.566 83 2HH2 ARG 10 2HH2 ARG 10 0.682 1.255 -3.945 84 H ASN 11 H ASN 11 -1.756 -6.828 -2.991 85 HA ASN 11 HA ASN 11 -4.056 -6.663 -4.819 86 1HB ASN 11 1HB ASN 11 -3.034 -8.990 -3.155 87 2HB ASN 11 2HB ASN 11 -4.448 -9.070 -4.205 88 1HD2 ASN 11 2HD2 ASN 11 -2.335 -10.817 -4.607 89 2HD2 ASN 11 1HD2 ASN 11 -1.534 -10.404 -6.104 90 H CYS 12 H CYS 12 -3.795 -7.343 -1.304 91 HA CYS 12 HA CYS 12 -6.372 -7.024 -0.415 92 1HB CYS 12 1HB CYS 12 -4.686 -7.757 1.071 93 2HB CYS 12 2HB CYS 12 -3.679 -6.352 0.779 94 H TYR 13 H TYR 13 -4.003 -4.545 -1.078 95 HA TYR 13 HA TYR 13 -5.593 -2.305 -0.278 96 1HB TYR 13 1HB TYR 13 -3.192 -2.178 -0.332 97 2HB TYR 13 2HB TYR 13 -3.152 -2.558 -2.044 98 HD1 TYR 13 HD1 TYR 13 -3.412 0.115 0.415 99 HD2 TYR 13 HD2 TYR 13 -3.738 -0.886 -3.771 100 HE1 TYR 13 HE1 TYR 13 -3.130 2.511 -0.179 101 HE2 TYR 13 HE2 TYR 13 -3.515 1.511 -4.366 102 HH TYR 13 HH TYR 13 -3.186 3.670 -3.572 103 H ASN 14 H ASN 14 -5.027 -3.647 -3.521 104 HA ASN 14 HA ASN 14 -6.741 -1.807 -4.936 105 1HB ASN 14 1HB ASN 14 -5.750 -4.600 -5.666 106 2HB ASN 14 2HB ASN 14 -6.578 -3.506 -6.770 107 1HD2 ASN 14 2HD2 ASN 14 -3.782 -4.692 -6.869 108 2HD2 ASN 14 1HD2 ASN 14 -2.739 -3.303 -7.078 109 H ALA 15 H ALA 15 -7.160 -4.744 -3.170 110 HA ALA 15 HA ALA 15 -9.907 -5.259 -3.953 111 1HB ALA 15 1HB ALA 15 -8.455 -7.110 -3.195 112 2HB ALA 15 2HB ALA 15 -8.288 -6.322 -1.605 113 3HB ALA 15 3HB ALA 15 -9.869 -6.910 -2.130 114 H CYS 16 H CYS 16 -8.283 -3.588 -1.117 115 HA CYS 16 HA CYS 16 -10.772 -3.187 0.249 116 1HB CYS 16 1HB CYS 16 -9.016 -2.970 1.668 117 2HB CYS 16 2HB CYS 16 -7.924 -2.275 0.480 118 H ARG 17 H ARG 17 -9.002 -1.661 -2.349 119 HA ARG 17 HA ARG 17 -10.444 0.829 -2.455 120 1HB ARG 17 2HB ARG 17 -8.086 0.364 -3.380 121 2HB ARG 17 1HB ARG 17 -8.874 -0.521 -4.676 122 1HG ARG 17 1HG ARG 17 -8.435 1.501 -5.653 123 2HG ARG 17 2HG ARG 17 -10.119 1.730 -5.169 124 1HD ARG 17 1HD ARG 17 -7.635 2.690 -3.654 125 2HD ARG 17 2HD ARG 17 -8.644 3.701 -4.683 126 HE ARG 17 HE ARG 17 -9.336 2.487 -2.051 127 1HH1 ARG 17 1HH1 ARG 17 -10.324 4.785 -4.616 128 2HH1 ARG 17 2HH1 ARG 17 -11.748 5.287 -3.737 129 1HH2 ARG 17 1HH2 ARG 17 -11.215 3.140 -1.001 130 2HH2 ARG 17 2HH2 ARG 17 -12.246 4.374 -1.690 131 H PHE 18 H PHE 18 -10.803 -2.384 -3.934 132 HA PHE 18 HA PHE 18 -13.110 -1.878 -5.526 133 1HB PHE 18 1HB PHE 18 -11.560 -4.004 -5.317 134 2HB PHE 18 2HB PHE 18 -12.614 -4.504 -4.057 135 HD1 PHE 18 HD1 PHE 18 -15.030 -4.995 -4.428 136 HD2 PHE 18 HD2 PHE 18 -12.349 -4.026 -7.681 137 HE1 PHE 18 HE1 PHE 18 -16.665 -5.910 -6.057 138 HE2 PHE 18 HE2 PHE 18 -13.995 -4.934 -9.305 139 HZ PHE 18 HZ PHE 18 -16.156 -5.879 -8.496 140 H THR 19 H THR 19 -12.727 -3.207 -2.175 141 HA THR 19 HA THR 19 -15.428 -3.459 -1.621 142 HB THR 19 HB THR 19 -14.740 -3.968 0.583 143 HG1 THR 19 HG1 THR 19 -13.509 -2.222 1.018 144 1HG2 THR 19 1HG2 THR 19 -12.353 -5.196 -0.239 145 2HG2 THR 19 2HG2 THR 19 -13.963 -5.900 -0.145 146 3HG2 THR 19 3HG2 THR 19 -13.420 -5.194 -1.657 147 H GLY 20 H GLY 20 -14.306 -0.379 -2.035 148 1HA GLY 20 1HA GLY 20 -15.316 1.616 -1.478 149 2HA GLY 20 2HA GLY 20 -16.453 0.802 -0.404 150 H GLY 21 H GLY 21 -13.747 -0.534 0.709 151 1HA GLY 21 1HA GLY 21 -12.993 0.891 2.934 152 2HA GLY 21 2HA GLY 21 -12.069 -0.324 2.037 153 H SER 22 H SER 22 -12.231 2.841 2.829 154 HA SER 22 HA SER 22 -11.467 4.384 0.726 155 1HB SER 22 2HB SER 22 -10.926 4.884 3.565 156 2HB SER 22 1HB SER 22 -11.070 6.064 2.283 157 HG SER 22 HG SER 22 -13.251 5.385 2.022 158 H GLN 23 H GLN 23 -9.582 5.528 0.932 159 HA GLN 23 HA GLN 23 -7.294 3.984 0.003 160 1HB GLN 23 1HB GLN 23 -7.258 7.000 0.468 161 2HB GLN 23 2HB GLN 23 -6.163 6.018 -0.512 162 1HG GLN 23 1HG GLN 23 -8.137 5.332 -1.916 163 2HG GLN 23 2HG GLN 23 -9.143 6.477 -1.003 164 1HE2 GLN 23 2HE2 GLN 23 -9.161 6.849 -3.648 165 2HE2 GLN 23 1HE2 GLN 23 -8.186 8.228 -4.116 166 HA PRO 24 HA PRO 24 -5.457 5.194 4.321 167 1HB PRO 24 1HB PRO 24 -8.184 5.529 5.720 168 2HB PRO 24 2HB PRO 24 -6.661 6.246 6.153 169 1HG PRO 24 1HG PRO 24 -8.562 7.700 4.837 170 2HG PRO 24 2HG PRO 24 -6.895 7.798 4.170 171 1HD PRO 24 2HD PRO 24 -9.045 5.768 3.450 172 2HD PRO 24 1HD PRO 24 -8.382 6.910 2.328 173 H THR 25 H THR 25 -8.646 3.815 4.502 174 HA THR 25 HA THR 25 -8.040 1.693 6.290 175 HB THR 25 HB THR 25 -10.010 1.921 4.140 176 HG1 THR 25 HG1 THR 25 -10.259 1.992 6.949 177 1HG2 THR 25 1HG2 THR 25 -9.659 -0.526 4.439 178 2HG2 THR 25 2HG2 THR 25 -9.681 -0.312 6.197 179 3HG2 THR 25 3HG2 THR 25 -11.167 -0.122 5.248 180 H CYS 26 H CYS 26 -7.504 1.876 2.858 181 HA CYS 26 HA CYS 26 -6.609 -0.882 2.614 182 1HB CYS 26 1HB CYS 26 -5.953 1.448 0.724 183 2HB CYS 26 2HB CYS 26 -5.894 -0.271 0.372 184 H GLY 27 H GLY 27 -4.873 2.192 2.653 185 1HA GLY 27 1HA GLY 27 -2.334 1.001 2.970 186 2HA GLY 27 2HA GLY 27 -2.729 2.690 3.355 187 H ILE 28 H ILE 28 -4.836 1.297 5.319 188 HA ILE 28 HA ILE 28 -2.947 0.811 7.490 189 HB ILE 28 HB ILE 28 -5.976 0.944 7.382 190 1HG1 ILE 28 1HG1 ILE 28 -4.097 2.792 8.965 191 2HG1 ILE 28 2HG1 ILE 28 -4.372 3.116 7.262 192 1HG2 ILE 28 1HG2 ILE 28 -5.550 -0.604 9.102 193 2HG2 ILE 28 2HG2 ILE 28 -4.221 0.381 9.756 194 3HG2 ILE 28 3HG2 ILE 28 -5.922 0.923 9.886 195 1HD1 ILE 28 1HD1 ILE 28 -6.833 3.186 7.654 196 2HD1 ILE 28 2HD1 ILE 28 -6.532 2.993 9.396 197 3HD1 ILE 28 3HD1 ILE 28 -5.922 4.429 8.536 198 H LEU 29 H LEU 29 -5.649 -0.894 6.029 199 HA LEU 29 HA LEU 29 -5.382 -3.064 7.903 200 1HB LEU 29 1HB LEU 29 -6.885 -3.030 5.244 201 2HB LEU 29 2HB LEU 29 -6.943 -4.374 6.387 202 HG LEU 29 HG LEU 29 -7.819 -1.555 6.951 203 1HD1 LEU 29 1HD1 LEU 29 -9.299 -2.772 5.330 204 2HD1 LEU 29 2HD1 LEU 29 -9.446 -4.116 6.478 205 3HD1 LEU 29 3HD1 LEU 29 -10.142 -2.535 6.869 206 1HD2 LEU 29 1HD2 LEU 29 -8.049 -4.067 8.672 207 2HD2 LEU 29 2HD2 LEU 29 -7.164 -2.574 9.069 208 3HD2 LEU 29 3HD2 LEU 29 -8.922 -2.562 8.988 209 H CYS 30 H CYS 30 -4.582 -2.439 4.631 210 HA CYS 30 HA CYS 30 -2.954 -4.882 4.215 211 1HB CYS 30 1HB CYS 30 -3.099 -2.496 2.360 212 2HB CYS 30 2HB CYS 30 -2.656 -4.143 2.017 213 H ASP 31 H ASP 31 -2.330 -1.963 5.871 214 HA ASP 31 HA ASP 31 -0.482 -0.945 6.556 215 1HB ASP 31 1HB ASP 31 -0.001 -3.493 7.034 216 2HB ASP 31 2HB ASP 31 1.177 -3.362 5.735 217 HD2 ASP 31 HD2 ASP 31 3.066 -2.536 6.223 218 H CYS 32 H CYS 32 -1.184 -0.300 3.923 219 HA CYS 32 HA CYS 32 1.454 -0.004 2.444 220 1HB CYS 32 1HB CYS 32 -1.226 0.801 1.283 221 2HB CYS 32 2HB CYS 32 0.320 0.736 0.522 222 H ILE 33 H ILE 33 2.338 2.096 1.901 223 HA ILE 33 HA ILE 33 1.631 4.048 4.080 224 HB ILE 33 HB ILE 33 4.087 4.377 4.267 225 1HG1 ILE 33 1HG1 ILE 33 4.408 1.862 2.585 226 2HG1 ILE 33 2HG1 ILE 33 4.597 3.476 1.889 227 1HG2 ILE 33 1HG2 ILE 33 3.171 1.522 4.732 228 2HG2 ILE 33 2HG2 ILE 33 4.477 2.377 5.585 229 3HG2 ILE 33 3HG2 ILE 33 2.811 2.901 5.772 230 1HD1 ILE 33 1HD1 ILE 33 6.448 3.962 3.370 231 2HD1 ILE 33 2HD1 ILE 33 6.230 2.448 4.247 232 3HD1 ILE 33 3HD1 ILE 33 6.738 2.412 2.555 233 H HIS 34 H HIS 34 3.568 5.936 3.329 234 HA HIS 34 HA HIS 34 3.124 6.574 0.552 235 1HB HIS 34 1HB HIS 34 1.262 7.789 1.726 236 2HB HIS 34 2HB HIS 34 2.456 8.622 2.733 237 HD1 HIS 34 HD1 HIS 34 4.387 9.977 1.109 238 HD2 HIS 34 HD2 HIS 34 0.537 9.189 -0.438 239 HE1 HIS 34 HE1 HIS 34 4.045 11.526 -0.891 240 HE2 HIS 34 HE2 HIS 34 1.709 11.067 -1.837 241 H VAL 35 H VAL 35 5.016 6.905 -0.292 242 HA VAL 35 HA VAL 35 7.237 7.892 1.441 243 HB VAL 35 HB VAL 35 8.750 7.006 -0.038 244 1HG1 VAL 35 1HG1 VAL 35 8.827 4.797 0.578 245 2HG1 VAL 35 2HG1 VAL 35 8.239 5.806 1.905 246 3HG1 VAL 35 3HG1 VAL 35 7.084 4.787 0.954 247 1HG2 VAL 35 1HG2 VAL 35 7.769 6.739 -2.186 248 2HG2 VAL 35 2HG2 VAL 35 8.332 5.170 -1.624 249 3HG2 VAL 35 3HG2 VAL 35 6.595 5.543 -1.533 250 H THR 36 H THR 36 8.446 9.432 0.806 251 HA THR 36 HA THR 36 8.318 10.413 -1.975 252 HB THR 36 HB THR 36 9.193 12.596 -1.295 253 HG1 THR 36 HG1 THR 36 9.057 13.175 0.915 254 1HG2 THR 36 1HG2 THR 36 7.071 13.509 -0.474 255 2HG2 THR 36 2HG2 THR 36 6.751 12.213 -1.640 256 3HG2 THR 36 3HG2 THR 36 6.557 11.912 0.103 257 H THR 37 H THR 37 9.316 8.107 -1.318 258 HA THR 37 HA THR 37 12.071 8.116 -0.657 259 HB THR 37 HB THR 37 10.594 5.827 -1.505 260 HG1 THR 37 HG1 THR 37 11.459 6.826 1.048 261 1HG2 THR 37 1HG2 THR 37 12.879 5.170 -1.753 262 2HG2 THR 37 2HG2 THR 37 13.350 6.099 -0.311 263 3HG2 THR 37 3HG2 THR 37 12.404 4.611 -0.173 264 H THR 38 H THR 38 13.154 6.874 -2.331 265 HA THR 38 HA THR 38 13.364 8.018 -5.041 266 HB THR 38 HB THR 38 14.794 5.698 -3.953 267 HG1 THR 38 HG1 THR 38 15.539 8.422 -4.099 268 1HG2 THR 38 1HG2 THR 38 16.465 6.173 -5.741 269 2HG2 THR 38 2HG2 THR 38 14.889 5.767 -6.433 270 3HG2 THR 38 3HG2 THR 38 15.417 7.462 -6.359 271 H THR 39 H THR 39 12.280 4.870 -3.577 272 HA THR 39 HA THR 39 10.624 4.011 -5.758 273 HB THR 39 HB THR 39 12.626 2.237 -4.667 274 HG1 THR 39 HG1 THR 39 14.175 2.719 -6.288 275 1HG2 THR 39 1HG2 THR 39 12.585 1.255 -6.964 276 2HG2 THR 39 2HG2 THR 39 10.981 1.346 -6.230 277 3HG2 THR 39 3HG2 THR 39 11.470 2.558 -7.446 278 H CYS 40 H CYS 40 9.795 1.959 -4.936 279 HA CYS 40 HA CYS 40 8.661 2.278 -2.355 280 1HB CYS 40 1HB CYS 40 8.476 0.031 -4.398 281 2HB CYS 40 2HB CYS 40 7.705 -0.089 -2.828 282 HA PRO 41 HA PRO 41 12.129 1.089 -0.105 283 1HB PRO 41 2HB PRO 41 10.600 0.406 2.285 284 2HB PRO 41 1HB PRO 41 11.559 1.814 2.010 285 1HG PRO 41 1HG PRO 41 8.676 1.165 1.827 286 2HG PRO 41 2HG PRO 41 9.414 2.754 1.954 287 1HD PRO 41 1HD PRO 41 8.204 1.724 -0.360 288 2HD PRO 41 2HD PRO 41 9.502 2.949 -0.397 289 H SER 42 H SER 42 13.070 -0.382 1.420 290 HA SER 42 HA SER 42 12.845 -3.221 1.200 291 1HB SER 42 1HB SER 42 13.780 -1.352 3.426 292 2HB SER 42 2HB SER 42 13.983 -3.120 3.429 293 HG SER 42 HG SER 42 15.035 -1.320 1.502 294 H SER 43 H SER 43 11.254 -0.705 3.379 295 HA SER 43 HA SER 43 10.040 -2.577 5.132 296 1HB SER 43 2HB SER 43 9.524 0.252 4.514 297 2HB SER 43 1HB SER 43 8.819 -0.621 5.866 298 HG SER 43 HG SER 43 11.582 -0.189 5.421 299 H HIS 44 H HIS 44 9.201 -1.191 2.092 300 HA HIS 44 HA HIS 44 6.561 -2.632 1.907 301 1HB HIS 44 1HB HIS 44 6.773 0.345 1.544 302 2HB HIS 44 2HB HIS 44 5.424 -0.671 1.119 303 HD1 HIS 44 HD1 HIS 44 7.412 0.375 4.217 304 HD2 HIS 44 HD2 HIS 44 3.762 -1.454 3.161 305 HE1 HIS 44 HE1 HIS 44 6.092 0.024 6.376 306 HE2 HIS 44 HE2 HIS 44 3.862 -1.071 5.737 307 HA PRO 45 HA PRO 45 9.368 -2.893 -1.814 308 1HB PRO 45 1HB PRO 45 8.897 -5.503 -2.499 309 2HB PRO 45 2HB PRO 45 10.023 -4.995 -1.213 310 1HG PRO 45 1HG PRO 45 7.128 -5.836 -0.883 311 2HG PRO 45 2HG PRO 45 8.555 -6.465 -0.003 312 1HD PRO 45 1HD PRO 45 7.030 -4.541 1.086 313 2HD PRO 45 2HD PRO 45 8.798 -4.398 1.207 314 H SER 46 H SER 46 5.812 -3.689 -1.643 315 HA SER 46 HA SER 46 5.687 -3.575 -4.620 316 1HB SER 46 1HB SER 46 4.598 -5.450 -3.519 317 2HB SER 46 2HB SER 46 3.684 -4.358 -2.490 318 HG SER 46 HG SER 46 3.637 -4.518 -5.339 319 HXT SER 46 HO OH 47 3.301 -0.811 -4.509 Start of MODEL 18 1 1H LYS 1 1H LYS 1 3.251 9.339 -5.032 2 2H LYS 1 2H LYS 1 2.028 8.788 -4.081 3 3H LYS 1 3H LYS 1 3.382 9.420 -3.392 4 HA LYS 1 HA LYS 1 3.216 7.007 -4.996 5 1HB LYS 1 1HB LYS 1 5.438 8.625 -4.683 6 2HB LYS 1 2HB LYS 1 5.706 7.435 -3.431 7 1HG LYS 1 1HG LYS 1 5.157 6.827 -6.369 8 2HG LYS 1 2HG LYS 1 6.752 6.965 -5.625 9 1HD LYS 1 1HD LYS 1 6.230 5.015 -4.135 10 2HD LYS 1 2HD LYS 1 4.665 4.831 -4.907 11 1HE LYS 1 1HE LYS 1 6.314 3.280 -5.889 12 2HE LYS 1 2HE LYS 1 5.738 4.429 -7.105 13 1HZ LYS 1 1HZ LYS 1 7.756 5.626 -6.856 14 2HZ LYS 1 2HZ LYS 1 8.242 4.667 -5.613 15 3HZ LYS 1 3HZ LYS 1 8.108 4.037 -7.130 16 H SER 2 H SER 2 2.926 5.089 -3.962 17 HA SER 2 HA SER 2 2.665 4.882 -1.024 18 1HB SER 2 1HB SER 2 0.294 4.726 -2.952 19 2HB SER 2 2HB SER 2 0.278 4.123 -1.283 20 HG SER 2 HG SER 2 0.804 6.802 -2.048 21 H CYS 3 H CYS 3 3.398 2.994 -0.451 22 HA CYS 3 HA CYS 3 3.644 0.814 -2.463 23 1HB CYS 3 1HB CYS 3 5.678 2.029 -0.580 24 2HB CYS 3 2HB CYS 3 5.917 0.525 -1.466 25 H CYS 4 H CYS 4 3.748 -1.341 -1.578 26 HA CYS 4 HA CYS 4 2.476 -1.722 1.055 27 1HB CYS 4 1HB CYS 4 2.271 -3.020 -1.677 28 2HB CYS 4 2HB CYS 4 1.571 -3.702 -0.246 29 H ARG 5 H ARG 5 2.839 -3.467 2.270 30 HA ARG 5 HA ARG 5 5.459 -4.145 2.517 31 1HB ARG 5 1HB ARG 5 3.448 -6.259 3.190 32 2HB ARG 5 2HB ARG 5 4.984 -5.857 3.988 33 1HG ARG 5 1HG ARG 5 2.449 -4.181 4.034 34 2HG ARG 5 2HG ARG 5 2.798 -5.449 5.197 35 1HD ARG 5 1HD ARG 5 4.684 -3.106 4.703 36 2HD ARG 5 2HD ARG 5 3.524 -3.149 6.051 37 HE ARG 5 HE ARG 5 5.110 -5.498 6.026 38 1HH1 ARG 5 1HH1 ARG 5 5.431 -2.040 6.809 39 2HH1 ARG 5 2HH1 ARG 5 6.808 -2.287 7.855 40 1HH2 ARG 5 1HH2 ARG 5 6.886 -5.792 7.426 41 2HH2 ARG 5 2HH2 ARG 5 7.625 -4.413 8.214 42 H ASN 6 H ASN 6 3.065 -5.457 0.357 43 HA ASN 6 HA ASN 6 4.803 -7.125 -1.003 44 1HB ASN 6 1HB ASN 6 2.640 -8.166 0.919 45 2HB ASN 6 2HB ASN 6 3.046 -9.134 -0.497 46 1HD2 ASN 6 2HD2 ASN 6 3.264 -9.708 2.291 47 2HD2 ASN 6 1HD2 ASN 6 4.919 -10.289 2.508 48 H THR 7 H THR 7 3.547 -8.481 -2.353 49 HA THR 7 HA THR 7 1.961 -6.811 -4.207 50 HB THR 7 HB THR 7 2.994 -9.551 -4.367 51 HG1 THR 7 HG1 THR 7 4.434 -8.547 -5.857 52 1HG2 THR 7 1HG2 THR 7 2.401 -9.170 -6.819 53 2HG2 THR 7 2HG2 THR 7 0.988 -9.275 -5.734 54 3HG2 THR 7 3HG2 THR 7 1.555 -7.684 -6.290 55 H LEU 8 H LEU 8 1.659 -9.438 -1.891 56 HA LEU 8 HA LEU 8 -1.072 -10.107 -1.989 57 1HB LEU 8 1HB LEU 8 1.245 -10.623 -0.461 58 2HB LEU 8 2HB LEU 8 0.396 -9.705 0.650 59 HG LEU 8 HG LEU 8 -0.711 -12.252 -0.585 60 1HD1 LEU 8 1HD2 LEU 8 0.247 -11.574 2.241 61 2HD1 LEU 8 2HD2 LEU 8 -0.433 -13.129 1.728 62 3HD1 LEU 8 3HD2 LEU 8 1.123 -12.580 1.075 63 1HD2 LEU 8 1HD1 LEU 8 -1.908 -10.326 1.472 64 2HD2 LEU 8 2HD1 LEU 8 -2.571 -10.717 -0.124 65 3HD2 LEU 8 3HD1 LEU 8 -2.536 -11.954 1.140 66 H ALA 9 H ALA 9 0.804 -7.677 -0.436 67 HA ALA 9 HA ALA 9 -1.507 -6.648 1.123 68 1HB ALA 9 1HB ALA 9 0.000 -4.791 1.775 69 2HB ALA 9 2HB ALA 9 0.571 -6.443 2.176 70 3HB ALA 9 3HB ALA 9 1.248 -5.560 0.783 71 H ARG 10 H ARG 10 0.275 -5.634 -1.638 72 HA ARG 10 HA ARG 10 -1.068 -3.395 -2.591 73 1HB ARG 10 1HB ARG 10 1.124 -4.123 -3.237 74 2HB ARG 10 2HB ARG 10 0.470 -5.711 -3.631 75 1HG ARG 10 1HG ARG 10 1.183 -4.444 -5.617 76 2HG ARG 10 2HG ARG 10 -0.502 -4.991 -5.650 77 1HD ARG 10 1HD ARG 10 -0.263 -2.714 -6.354 78 2HD ARG 10 2HD ARG 10 -1.273 -2.892 -4.870 79 HE ARG 10 HE ARG 10 1.338 -2.281 -4.037 80 1HH1 ARG 10 1HH1 ARG 10 -1.333 -0.599 -5.697 81 2HH1 ARG 10 2HH1 ARG 10 -0.895 0.954 -5.028 82 1HH2 ARG 10 1HH2 ARG 10 1.860 -0.274 -3.188 83 2HH2 ARG 10 2HH2 ARG 10 0.940 1.150 -3.628 84 H ASN 11 H ASN 11 -1.705 -6.831 -2.903 85 HA ASN 11 HA ASN 11 -3.920 -6.288 -4.775 86 1HB ASN 11 1HB ASN 11 -4.480 -8.513 -4.991 87 2HB ASN 11 2HB ASN 11 -2.741 -8.258 -5.200 88 1HD2 ASN 11 2HD2 ASN 11 -1.988 -10.275 -4.833 89 2HD2 ASN 11 1HD2 ASN 11 -2.312 -11.227 -3.401 90 H CYS 12 H CYS 12 -3.778 -7.272 -1.362 91 HA CYS 12 HA CYS 12 -6.388 -6.893 -0.532 92 1HB CYS 12 1HB CYS 12 -4.736 -7.776 0.948 93 2HB CYS 12 2HB CYS 12 -3.720 -6.359 0.782 94 H TYR 13 H TYR 13 -3.853 -4.501 -0.950 95 HA TYR 13 HA TYR 13 -5.399 -2.242 -0.166 96 1HB TYR 13 1HB TYR 13 -3.015 -2.185 -0.104 97 2HB TYR 13 2HB TYR 13 -2.885 -2.506 -1.827 98 HD1 TYR 13 HD1 TYR 13 -3.246 0.071 0.720 99 HD2 TYR 13 HD2 TYR 13 -3.283 -0.757 -3.514 100 HE1 TYR 13 HE1 TYR 13 -2.858 2.480 0.250 101 HE2 TYR 13 HE2 TYR 13 -2.916 1.644 -3.993 102 HH TYR 13 HH TYR 13 -2.582 3.767 -3.092 103 H ASN 14 H ASN 14 -4.797 -3.507 -3.421 104 HA ASN 14 HA ASN 14 -6.315 -1.525 -4.869 105 1HB ASN 14 1HB ASN 14 -5.437 -4.340 -5.615 106 2HB ASN 14 2HB ASN 14 -6.161 -3.183 -6.732 107 1HD2 ASN 14 2HD2 ASN 14 -3.499 -4.492 -6.886 108 2HD2 ASN 14 1HD2 ASN 14 -2.340 -3.186 -6.958 109 H ALA 15 H ALA 15 -6.964 -4.487 -3.219 110 HA ALA 15 HA ALA 15 -9.698 -4.853 -4.157 111 1HB ALA 15 1HB ALA 15 -8.373 -6.799 -3.477 112 2HB ALA 15 2HB ALA 15 -8.172 -6.119 -1.843 113 3HB ALA 15 3HB ALA 15 -9.781 -6.601 -2.415 114 H CYS 16 H CYS 16 -8.148 -3.354 -1.158 115 HA CYS 16 HA CYS 16 -10.715 -2.847 0.036 116 1HB CYS 16 1HB CYS 16 -9.034 -2.819 1.573 117 2HB CYS 16 2HB CYS 16 -7.845 -2.091 0.499 118 H ARG 17 H ARG 17 -8.652 -1.379 -2.402 119 HA ARG 17 HA ARG 17 -10.072 1.124 -2.556 120 1HB ARG 17 2HB ARG 17 -7.634 0.696 -3.273 121 2HB ARG 17 1HB ARG 17 -8.293 -0.131 -4.676 122 1HG ARG 17 1HG ARG 17 -7.807 1.961 -5.510 123 2HG ARG 17 2HG ARG 17 -9.522 2.146 -5.151 124 1HD ARG 17 1HD ARG 17 -7.169 3.037 -3.406 125 2HD ARG 17 2HD ARG 17 -8.134 4.104 -4.412 126 HE ARG 17 HE ARG 17 -8.931 2.723 -1.905 127 1HH1 ARG 17 1HH1 ARG 17 -9.900 5.069 -4.420 128 2HH1 ARG 17 2HH1 ARG 17 -11.411 5.432 -3.621 129 1HH2 ARG 17 1HH2 ARG 17 -10.895 3.216 -0.927 130 2HH2 ARG 17 2HH2 ARG 17 -11.957 4.412 -1.636 131 H PHE 18 H PHE 18 -10.431 -2.072 -4.052 132 HA PHE 18 HA PHE 18 -12.614 -1.451 -5.789 133 1HB PHE 18 1HB PHE 18 -11.262 -3.709 -5.452 134 2HB PHE 18 2HB PHE 18 -12.404 -4.060 -4.226 135 HD1 PHE 18 HD1 PHE 18 -11.984 -3.763 -7.851 136 HD2 PHE 18 HD2 PHE 18 -14.834 -4.306 -4.646 137 HE1 PHE 18 HE1 PHE 18 -13.670 -4.578 -9.485 138 HE2 PHE 18 HE2 PHE 18 -16.518 -5.119 -6.287 139 HZ PHE 18 HZ PHE 18 -15.935 -5.265 -8.708 140 H THR 19 H THR 19 -12.460 -2.724 -2.386 141 HA THR 19 HA THR 19 -15.208 -2.402 -1.858 142 HB THR 19 HB THR 19 -14.746 -3.076 0.244 143 HG1 THR 19 HG1 THR 19 -12.798 -2.895 1.312 144 1HG2 THR 19 1HG2 THR 19 -13.938 -5.096 -0.155 145 2HG2 THR 19 2HG2 THR 19 -13.557 -4.545 -1.786 146 3HG2 THR 19 3HG2 THR 19 -12.332 -4.485 -0.501 147 H GLY 20 H GLY 20 -15.840 -1.245 0.311 148 1HA GLY 20 1HA GLY 20 -15.782 1.673 -0.191 149 2HA GLY 20 2HA GLY 20 -16.824 0.778 0.922 150 H GLY 21 H GLY 21 -13.398 0.165 0.735 151 1HA GLY 21 1HA GLY 21 -12.737 1.345 3.360 152 2HA GLY 21 2HA GLY 21 -11.856 0.080 2.496 153 H SER 22 H SER 22 -11.962 3.347 3.046 154 HA SER 22 HA SER 22 -11.187 4.682 0.773 155 1HB SER 22 2HB SER 22 -10.663 5.271 3.601 156 2HB SER 22 1HB SER 22 -10.639 6.429 2.284 157 HG SER 22 HG SER 22 -12.862 5.985 1.950 158 H GLN 23 H GLN 23 -9.195 5.785 0.989 159 HA GLN 23 HA GLN 23 -7.068 3.982 0.132 160 1HB GLN 23 1HB GLN 23 -6.518 6.964 0.415 161 2HB GLN 23 2HB GLN 23 -5.764 5.755 -0.594 162 1HG GLN 23 1HG GLN 23 -7.071 7.063 -2.035 163 2HG GLN 23 2HG GLN 23 -7.917 5.530 -1.875 164 1HE2 GLN 23 2HE2 GLN 23 -7.764 8.837 -0.378 165 2HE2 GLN 23 1HE2 GLN 23 -9.489 9.005 -0.135 166 HA PRO 24 HA PRO 24 -5.010 5.263 4.346 167 1HB PRO 24 1HB PRO 24 -7.733 5.902 5.669 168 2HB PRO 24 2HB PRO 24 -6.151 6.435 6.179 169 1HG PRO 24 1HG PRO 24 -7.761 8.110 4.774 170 2HG PRO 24 2HG PRO 24 -6.077 7.948 4.171 171 1HD PRO 24 1HD PRO 24 -8.521 6.339 3.324 172 2HD PRO 24 2HD PRO 24 -7.461 7.299 2.278 173 H THR 25 H THR 25 -8.299 4.127 4.574 174 HA THR 25 HA THR 25 -7.807 1.993 6.392 175 HB THR 25 HB THR 25 -9.803 2.324 4.289 176 HG1 THR 25 HG1 THR 25 -10.005 3.560 6.157 177 1HG2 THR 25 1HG2 THR 25 -10.974 0.248 5.359 178 2HG2 THR 25 2HG2 THR 25 -9.503 -0.143 4.475 179 3HG2 THR 25 3HG2 THR 25 -9.449 -0.030 6.229 180 H CYS 26 H CYS 26 -7.364 2.067 2.918 181 HA CYS 26 HA CYS 26 -6.667 -0.745 2.748 182 1HB CYS 26 1HB CYS 26 -5.794 1.477 0.805 183 2HB CYS 26 2HB CYS 26 -5.876 -0.249 0.492 184 H GLY 27 H GLY 27 -4.654 2.160 2.791 185 1HA GLY 27 1HA GLY 27 -2.240 0.713 3.120 186 2HA GLY 27 2HA GLY 27 -2.432 2.429 3.505 187 H ILE 28 H ILE 28 -4.697 1.372 5.493 188 HA ILE 28 HA ILE 28 -2.891 0.608 7.644 189 HB ILE 28 HB ILE 28 -5.904 0.970 7.502 190 1HG1 ILE 28 1HG1 ILE 28 -3.921 2.603 9.173 191 2HG1 ILE 28 2HG1 ILE 28 -4.134 3.002 7.475 192 1HG2 ILE 28 1HG2 ILE 28 -4.218 0.164 9.853 193 2HG2 ILE 28 2HG2 ILE 28 -5.856 0.861 10.014 194 3HG2 ILE 28 3HG2 ILE 28 -5.634 -0.662 9.166 195 1HD1 ILE 28 1HD1 ILE 28 -6.352 2.969 9.545 196 2HD1 ILE 28 2HD1 ILE 28 -5.606 4.397 8.781 197 3HD1 ILE 28 3HD1 ILE 28 -6.568 3.273 7.810 198 H LEU 29 H LEU 29 -5.658 -0.864 6.103 199 HA LEU 29 HA LEU 29 -5.725 -3.086 7.848 200 1HB LEU 29 1HB LEU 29 -7.823 -3.192 7.177 201 2HB LEU 29 2HB LEU 29 -7.519 -1.976 5.995 202 HG LEU 29 HG LEU 29 -6.641 -3.791 4.542 203 1HD1 LEU 29 1HD1 LEU 29 -8.454 -5.491 6.334 204 2HD1 LEU 29 2HD1 LEU 29 -7.706 -6.039 4.823 205 3HD1 LEU 29 3HD1 LEU 29 -6.702 -5.687 6.238 206 1HD2 LEU 29 1HD2 LEU 29 -9.617 -3.582 5.122 207 2HD2 LEU 29 2HD2 LEU 29 -8.669 -2.537 4.031 208 3HD2 LEU 29 3HD2 LEU 29 -8.930 -4.242 3.623 209 H CYS 30 H CYS 30 -4.527 -2.438 4.690 210 HA CYS 30 HA CYS 30 -3.185 -5.065 4.381 211 1HB CYS 30 1HB CYS 30 -3.119 -2.706 2.479 212 2HB CYS 30 2HB CYS 30 -2.759 -4.390 2.164 213 H ASP 31 H ASP 31 -2.368 -2.152 5.974 214 HA ASP 31 HA ASP 31 -0.412 -1.279 6.658 215 1HB ASP 31 1HB ASP 31 0.695 -4.055 6.058 216 2HB ASP 31 2HB ASP 31 1.453 -2.818 7.055 217 HD2 ASP 31 HD2 ASP 31 -1.314 -4.903 6.790 218 H CYS 32 H CYS 32 -1.002 -0.507 4.150 219 HA CYS 32 HA CYS 32 1.660 -0.274 2.697 220 1HB CYS 32 1HB CYS 32 -0.979 0.664 1.558 221 2HB CYS 32 2HB CYS 32 0.548 0.576 0.788 222 H ILE 33 H ILE 33 2.187 2.082 1.884 223 HA ILE 33 HA ILE 33 1.554 4.030 4.071 224 HB ILE 33 HB ILE 33 4.042 4.535 4.049 225 1HG1 ILE 33 1HG1 ILE 33 4.348 1.848 2.675 226 2HG1 ILE 33 2HG1 ILE 33 4.391 3.366 1.776 227 1HG2 ILE 33 1HG2 ILE 33 2.994 3.288 5.853 228 2HG2 ILE 33 2HG2 ILE 33 3.235 1.774 4.984 229 3HG2 ILE 33 3HG2 ILE 33 4.630 2.712 5.549 230 1HD1 ILE 33 1HD1 ILE 33 6.309 2.637 4.024 231 2HD1 ILE 33 2HD1 ILE 33 6.639 2.573 2.281 232 3HD1 ILE 33 3HD1 ILE 33 6.316 4.131 3.070 233 H HIS 34 H HIS 34 3.144 6.045 3.279 234 HA HIS 34 HA HIS 34 2.841 6.452 0.429 235 1HB HIS 34 1HB HIS 34 0.911 7.666 1.503 236 2HB HIS 34 2HB HIS 34 2.053 8.578 2.491 237 HD1 HIS 34 HD1 HIS 34 0.354 8.604 -0.793 238 HD2 HIS 34 HD2 HIS 34 3.863 10.254 0.886 239 HE1 HIS 34 HE1 HIS 34 1.143 10.474 -2.350 240 HE2 HIS 34 HE2 HIS 34 3.284 11.464 -1.347 241 H VAL 35 H VAL 35 4.683 6.790 -0.373 242 HA VAL 35 HA VAL 35 6.935 7.878 1.269 243 HB VAL 35 HB VAL 35 8.399 6.932 -0.301 244 1HG1 VAL 35 1HG1 VAL 35 6.879 4.728 0.812 245 2HG1 VAL 35 2HG1 VAL 35 8.597 4.834 0.332 246 3HG1 VAL 35 3HG1 VAL 35 8.047 5.822 1.684 247 1HG2 VAL 35 1HG2 VAL 35 7.445 6.472 -2.370 248 2HG2 VAL 35 2HG2 VAL 35 7.422 4.856 -1.651 249 3HG2 VAL 35 3HG2 VAL 35 5.944 5.790 -1.656 250 H THR 36 H THR 36 8.141 9.394 0.454 251 HA THR 36 HA THR 36 7.710 10.316 -2.333 252 HB THR 36 HB THR 36 8.682 12.489 -1.791 253 HG1 THR 36 HG1 THR 36 8.873 13.088 0.402 254 1HG2 THR 36 1HG2 THR 36 6.689 13.424 -0.719 255 2HG2 THR 36 2HG2 THR 36 6.205 12.091 -1.794 256 3HG2 THR 36 3HG2 THR 36 6.255 11.837 -0.040 257 H THR 37 H THR 37 8.776 7.956 -1.675 258 HA THR 37 HA THR 37 11.539 8.048 -1.674 259 HB THR 37 HB THR 37 11.578 5.801 -2.093 260 HG1 THR 37 HG1 THR 37 9.506 5.453 -2.741 261 1HG2 THR 37 1HG2 THR 37 11.269 5.126 0.243 262 2HG2 THR 37 2HG2 THR 37 12.155 6.647 0.063 263 3HG2 THR 37 3HG2 THR 37 10.448 6.671 0.562 264 H THR 38 H THR 38 12.418 7.878 -3.694 265 HA THR 38 HA THR 38 11.602 8.071 -6.346 266 HB THR 38 HB THR 38 13.609 6.495 -6.646 267 HG1 THR 38 HG1 THR 38 13.531 5.466 -4.680 268 1HG2 THR 38 1HG2 THR 38 13.836 8.975 -6.735 269 2HG2 THR 38 2HG2 THR 38 14.042 9.013 -4.972 270 3HG2 THR 38 3HG2 THR 38 15.261 8.220 -5.991 271 H THR 39 H THR 39 11.531 5.273 -4.175 272 HA THR 39 HA THR 39 10.321 3.398 -6.207 273 HB THR 39 HB THR 39 12.661 3.222 -5.802 274 HG1 THR 39 HG1 THR 39 12.779 1.051 -5.550 275 1HG2 THR 39 1HG2 THR 39 12.060 2.400 -2.942 276 2HG2 THR 39 2HG2 THR 39 13.635 2.277 -3.738 277 3HG2 THR 39 3HG2 THR 39 12.923 3.864 -3.427 278 H CYS 40 H CYS 40 10.416 1.576 -4.568 279 HA CYS 40 HA CYS 40 8.443 2.024 -2.373 280 1HB CYS 40 1HB CYS 40 8.494 -0.354 -4.300 281 2HB CYS 40 2HB CYS 40 7.662 -0.405 -2.756 282 HA PRO 41 HA PRO 41 12.223 1.098 -0.336 283 1HB PRO 41 1HB PRO 41 11.462 1.450 2.267 284 2HB PRO 41 2HB PRO 41 11.528 2.771 1.077 285 1HG PRO 41 1HG PRO 41 9.102 1.128 1.852 286 2HG PRO 41 2HG PRO 41 9.238 2.907 1.822 287 1HD PRO 41 1HD PRO 41 8.171 1.674 -0.284 288 2HD PRO 41 2HD PRO 41 9.362 2.979 -0.540 289 H SER 42 H SER 42 13.107 -0.061 1.468 290 HA SER 42 HA SER 42 12.949 -2.886 1.420 291 1HB SER 42 1HB SER 42 13.843 -0.907 3.562 292 2HB SER 42 2HB SER 42 14.149 -2.652 3.619 293 HG SER 42 HG SER 42 15.032 -0.875 1.583 294 H SER 43 H SER 43 11.150 -0.376 3.300 295 HA SER 43 HA SER 43 10.155 -2.179 5.309 296 1HB SER 43 2HB SER 43 9.541 0.587 4.495 297 2HB SER 43 1HB SER 43 8.835 -0.197 5.900 298 HG SER 43 HG SER 43 11.597 0.262 5.463 299 H HIS 44 H HIS 44 9.263 -1.065 2.192 300 HA HIS 44 HA HIS 44 6.710 -2.661 2.155 301 1HB HIS 44 1HB HIS 44 6.907 0.331 1.644 302 2HB HIS 44 2HB HIS 44 5.548 -0.675 1.181 303 HD1 HIS 44 HD1 HIS 44 7.377 0.479 4.346 304 HD2 HIS 44 HD2 HIS 44 3.754 -1.240 3.087 305 HE1 HIS 44 HE1 HIS 44 5.846 0.370 6.392 306 HE2 HIS 44 HE2 HIS 44 3.618 -0.661 5.628 307 HA PRO 45 HA PRO 45 9.565 -2.898 -1.546 308 1HB PRO 45 1HB PRO 45 9.206 -5.551 -2.196 309 2HB PRO 45 2HB PRO 45 10.289 -4.975 -0.904 310 1HG PRO 45 1HG PRO 45 7.400 -5.873 -0.628 311 2HG PRO 45 2HG PRO 45 8.804 -6.491 0.289 312 1HD PRO 45 1HD PRO 45 7.327 -4.572 1.392 313 2HD PRO 45 2HD PRO 45 9.078 -4.380 1.435 314 H SER 46 H SER 46 6.016 -3.902 -1.503 315 HA SER 46 HA SER 46 6.101 -4.283 -4.396 316 1HB SER 46 1HB SER 46 4.753 -5.793 -3.269 317 2HB SER 46 2HB SER 46 4.073 -4.595 -2.202 318 HG SER 46 HG SER 46 3.700 -4.895 -5.030 319 HXT SER 46 HO OH 47 5.184 -1.159 -5.493 Start of MODEL 19 1 1H LYS 1 1H LYS 1 1.380 8.554 -3.711 2 2H LYS 1 2H LYS 1 2.768 9.163 -3.068 3 3H LYS 1 3H LYS 1 2.541 9.169 -4.703 4 HA LYS 1 HA LYS 1 2.520 6.825 -4.762 5 1HB LYS 1 1HB LYS 1 4.767 8.446 -4.518 6 2HB LYS 1 2HB LYS 1 5.093 7.179 -3.338 7 1HG LYS 1 1HG LYS 1 4.461 6.750 -6.285 8 2HG LYS 1 2HG LYS 1 6.051 6.729 -5.517 9 1HD LYS 1 1HD LYS 1 5.145 4.835 -4.006 10 2HD LYS 1 2HD LYS 1 3.774 4.751 -5.122 11 1HE LYS 1 1HE LYS 1 5.330 3.116 -5.906 12 2HE LYS 1 2HE LYS 1 5.474 4.470 -7.038 13 1HZ LYS 1 1HZ LYS 1 7.259 3.929 -4.780 14 2HZ LYS 1 2HZ LYS 1 7.577 3.618 -6.366 15 3HZ LYS 1 3HZ LYS 1 7.404 5.174 -5.850 16 H SER 2 H SER 2 2.230 4.885 -3.759 17 HA SER 2 HA SER 2 2.368 4.607 -0.802 18 1HB SER 2 1HB SER 2 -0.097 4.094 -2.529 19 2HB SER 2 2HB SER 2 0.109 3.510 -0.866 20 HG SER 2 HG SER 2 0.348 5.686 -0.216 21 H CYS 3 H CYS 3 3.237 2.781 -0.227 22 HA CYS 3 HA CYS 3 3.696 0.625 -2.232 23 1HB CYS 3 1HB CYS 3 5.653 2.045 -0.408 24 2HB CYS 3 2HB CYS 3 6.018 0.582 -1.323 25 H CYS 4 H CYS 4 3.735 -1.482 -1.437 26 HA CYS 4 HA CYS 4 2.797 -1.935 1.337 27 1HB CYS 4 1HB CYS 4 2.272 -3.137 -1.370 28 2HB CYS 4 2HB CYS 4 1.941 -4.027 0.063 29 H ARG 5 H ARG 5 3.252 -3.719 2.477 30 HA ARG 5 HA ARG 5 5.932 -4.360 2.388 31 1HB ARG 5 1HB ARG 5 5.349 -6.474 3.861 32 2HB ARG 5 2HB ARG 5 5.491 -4.861 4.483 33 1HG ARG 5 1HG ARG 5 2.794 -5.755 3.451 34 2HG ARG 5 2HG ARG 5 3.356 -6.427 4.985 35 1HD ARG 5 1HD ARG 5 3.613 -3.458 4.442 36 2HD ARG 5 2HD ARG 5 2.071 -4.123 4.938 37 HE ARG 5 HE ARG 5 4.410 -3.550 6.526 38 1HH1 ARG 5 1HH1 ARG 5 1.770 -5.949 6.443 39 2HH1 ARG 5 2HH1 ARG 5 1.932 -6.326 8.139 40 1HH2 ARG 5 1HH2 ARG 5 4.588 -4.080 8.714 41 2HH2 ARG 5 2HH2 ARG 5 3.519 -5.271 9.419 42 H ASN 6 H ASN 6 3.265 -5.809 0.509 43 HA ASN 6 HA ASN 6 4.996 -7.104 -1.012 44 1HB ASN 6 1HB ASN 6 4.270 -9.488 -0.815 45 2HB ASN 6 2HB ASN 6 5.182 -8.948 0.584 46 1HD2 ASN 6 2HD2 ASN 6 3.747 -11.212 0.853 47 2HD2 ASN 6 1HD2 ASN 6 2.358 -10.934 1.887 48 H THR 7 H THR 7 4.043 -8.380 -2.621 49 HA THR 7 HA THR 7 2.292 -6.709 -4.108 50 HB THR 7 HB THR 7 3.257 -9.442 -4.543 51 HG1 THR 7 HG1 THR 7 4.073 -6.926 -5.562 52 1HG2 THR 7 1HG2 THR 7 2.609 -8.915 -6.955 53 2HG2 THR 7 2HG2 THR 7 1.233 -9.104 -5.843 54 3HG2 THR 7 3HG2 THR 7 1.762 -7.469 -6.312 55 H LEU 8 H LEU 8 1.777 -9.350 -1.930 56 HA LEU 8 HA LEU 8 -0.921 -10.074 -2.380 57 1HB LEU 8 2HB LEU 8 1.313 -10.887 -0.969 58 2HB LEU 8 1HB LEU 8 0.585 -9.954 0.137 59 HG LEU 8 HG LEU 8 -0.755 -12.387 -1.102 60 1HD1 LEU 8 1HD1 LEU 8 1.086 -12.887 0.499 61 2HD1 LEU 8 2HD1 LEU 8 0.278 -11.899 1.732 62 3HD1 LEU 8 3HD1 LEU 8 -0.487 -13.390 1.147 63 1HD2 LEU 8 1HD2 LEU 8 -2.523 -10.800 -0.558 64 2HD2 LEU 8 2HD2 LEU 8 -2.521 -12.063 0.673 65 3HD2 LEU 8 3HD2 LEU 8 -1.810 -10.481 1.043 66 H ALA 9 H ALA 9 0.954 -7.901 -0.501 67 HA ALA 9 HA ALA 9 -1.377 -6.899 1.050 68 1HB ALA 9 1HB ALA 9 0.588 -6.751 2.248 69 2HB ALA 9 2HB ALA 9 1.425 -5.894 0.931 70 3HB ALA 9 3HB ALA 9 0.146 -5.066 1.835 71 H ARG 10 H ARG 10 0.493 -5.632 -1.601 72 HA ARG 10 HA ARG 10 -0.986 -3.319 -2.282 73 1HB ARG 10 1HB ARG 10 1.037 -3.700 -3.130 74 2HB ARG 10 2HB ARG 10 0.659 -5.304 -3.753 75 1HG ARG 10 1HG ARG 10 -0.784 -4.500 -5.464 76 2HG ARG 10 2HG ARG 10 -0.896 -2.868 -4.747 77 1HD ARG 10 1HD ARG 10 1.670 -4.174 -5.604 78 2HD ARG 10 2HD ARG 10 0.660 -3.166 -6.669 79 HE ARG 10 HE ARG 10 1.514 -2.108 -3.997 80 1HH1 ARG 10 1HH1 ARG 10 1.655 -1.556 -7.485 81 2HH1 ARG 10 2HH1 ARG 10 2.184 0.103 -7.283 82 1HH2 ARG 10 1HH2 ARG 10 2.258 -0.104 -3.743 83 2HH2 ARG 10 2HH2 ARG 10 2.549 0.937 -5.115 84 H ASN 11 H ASN 11 -1.418 -6.691 -3.030 85 HA ASN 11 HA ASN 11 -3.745 -6.346 -4.763 86 1HB ASN 11 1HB ASN 11 -2.893 -8.848 -3.263 87 2HB ASN 11 2HB ASN 11 -4.255 -8.772 -4.374 88 1HD2 ASN 11 2HD2 ASN 11 -2.127 -10.536 -4.768 89 2HD2 ASN 11 1HD2 ASN 11 -1.292 -10.070 -6.234 90 H CYS 12 H CYS 12 -3.660 -7.224 -1.281 91 HA CYS 12 HA CYS 12 -6.281 -6.862 -0.527 92 1HB CYS 12 1HB CYS 12 -4.669 -7.743 0.998 93 2HB CYS 12 2HB CYS 12 -3.672 -6.305 0.908 94 H TYR 13 H TYR 13 -3.729 -4.461 -0.709 95 HA TYR 13 HA TYR 13 -5.303 -2.193 -0.049 96 1HB TYR 13 1HB TYR 13 -2.896 -2.103 0.044 97 2HB TYR 13 2HB TYR 13 -2.769 -2.477 -1.657 98 HD1 TYR 13 HD1 TYR 13 -2.995 -0.818 -3.409 99 HD2 TYR 13 HD2 TYR 13 -3.324 0.197 0.761 100 HE1 TYR 13 HE1 TYR 13 -2.725 1.576 -3.984 101 HE2 TYR 13 HE2 TYR 13 -3.055 2.604 0.204 102 HH TYR 13 HH TYR 13 -2.844 4.174 -1.493 103 H ASN 14 H ASN 14 -4.823 -3.618 -3.247 104 HA ASN 14 HA ASN 14 -6.305 -1.593 -4.701 105 1HB ASN 14 1HB ASN 14 -5.429 -4.411 -5.459 106 2HB ASN 14 2HB ASN 14 -6.154 -3.246 -6.571 107 1HD2 ASN 14 2HD2 ASN 14 -3.542 -4.534 -6.826 108 2HD2 ASN 14 1HD2 ASN 14 -2.364 -3.237 -6.872 109 H ALA 15 H ALA 15 -6.928 -4.575 -3.061 110 HA ALA 15 HA ALA 15 -9.643 -4.978 -3.996 111 1HB ALA 15 1HB ALA 15 -8.228 -6.853 -3.196 112 2HB ALA 15 2HB ALA 15 -8.229 -6.134 -1.564 113 3HB ALA 15 3HB ALA 15 -9.744 -6.696 -2.277 114 H CYS 16 H CYS 16 -8.188 -3.389 -1.043 115 HA CYS 16 HA CYS 16 -10.774 -2.905 0.134 116 1HB CYS 16 1HB CYS 16 -9.130 -2.810 1.710 117 2HB CYS 16 2HB CYS 16 -7.927 -2.107 0.641 118 H ARG 17 H ARG 17 -8.628 -1.468 -2.267 119 HA ARG 17 HA ARG 17 -10.040 1.040 -2.467 120 1HB ARG 17 2HB ARG 17 -7.621 0.714 -3.140 121 2HB ARG 17 1HB ARG 17 -8.198 -0.244 -4.496 122 1HG ARG 17 1HG ARG 17 -7.768 1.784 -5.487 123 2HG ARG 17 2HG ARG 17 -9.503 1.915 -5.203 124 1HD ARG 17 1HD ARG 17 -7.239 3.086 -3.505 125 2HD ARG 17 2HD ARG 17 -8.290 4.002 -4.582 126 HE ARG 17 HE ARG 17 -8.923 2.808 -1.957 127 1HH1 ARG 17 1HH1 ARG 17 -10.284 4.525 -4.775 128 2HH1 ARG 17 2HH1 ARG 17 -11.828 4.773 -3.999 129 1HH2 ARG 17 1HH2 ARG 17 -10.953 3.131 -1.003 130 2HH2 ARG 17 2HH2 ARG 17 -12.203 3.993 -1.871 131 H PHE 18 H PHE 18 -10.388 -2.153 -3.961 132 HA PHE 18 HA PHE 18 -12.545 -1.560 -5.735 133 1HB PHE 18 1HB PHE 18 -11.184 -3.801 -5.345 134 2HB PHE 18 2HB PHE 18 -12.347 -4.152 -4.144 135 HD1 PHE 18 HD1 PHE 18 -11.818 -3.936 -7.749 136 HD2 PHE 18 HD2 PHE 18 -14.781 -4.411 -4.631 137 HE1 PHE 18 HE1 PHE 18 -13.432 -4.841 -9.408 138 HE2 PHE 18 HE2 PHE 18 -16.389 -5.295 -6.294 139 HZ PHE 18 HZ PHE 18 -15.725 -5.507 -8.694 140 H THR 19 H THR 19 -12.447 -2.809 -2.310 141 HA THR 19 HA THR 19 -15.207 -2.516 -1.860 142 HB THR 19 HB THR 19 -14.809 -3.175 0.253 143 HG1 THR 19 HG1 THR 19 -12.406 -1.850 0.168 144 1HG2 THR 19 1HG2 THR 19 -12.349 -4.549 -0.384 145 2HG2 THR 19 2HG2 THR 19 -13.962 -5.180 -0.109 146 3HG2 THR 19 3HG2 THR 19 -13.525 -4.632 -1.721 147 H GLY 20 H GLY 20 -15.911 -1.362 0.286 148 1HA GLY 20 1HA GLY 20 -15.901 1.552 -0.223 149 2HA GLY 20 2HA GLY 20 -16.950 0.644 0.864 150 H GLY 21 H GLY 21 -13.511 0.088 0.787 151 1HA GLY 21 1HA GLY 21 -12.925 1.403 3.367 152 2HA GLY 21 2HA GLY 21 -12.005 0.096 2.590 153 H SER 22 H SER 22 -12.091 3.378 2.968 154 HA SER 22 HA SER 22 -11.433 4.598 0.595 155 1HB SER 22 2HB SER 22 -10.786 5.371 3.351 156 2HB SER 22 1HB SER 22 -10.870 6.431 1.945 157 HG SER 22 HG SER 22 -12.767 6.546 3.192 158 H GLN 23 H GLN 23 -9.443 5.641 0.574 159 HA GLN 23 HA GLN 23 -7.368 3.713 -0.139 160 1HB GLN 23 1HB GLN 23 -7.818 5.648 -1.592 161 2HB GLN 23 2HB GLN 23 -7.084 6.731 -0.408 162 1HG GLN 23 1HG GLN 23 -4.945 5.492 -0.581 163 2HG GLN 23 2HG GLN 23 -5.671 4.354 -1.723 164 1HE2 GLN 23 2HE2 GLN 23 -6.704 5.437 -3.744 165 2HE2 GLN 23 1HE2 GLN 23 -5.783 6.738 -4.467 166 HA PRO 24 HA PRO 24 -5.155 5.572 3.796 167 1HB PRO 24 1HB PRO 24 -7.842 6.194 5.156 168 2HB PRO 24 2HB PRO 24 -6.261 6.846 5.537 169 1HG PRO 24 1HG PRO 24 -7.993 8.311 4.038 170 2HG PRO 24 2HG PRO 24 -6.316 8.149 3.414 171 1HD PRO 24 1HD PRO 24 -8.715 6.400 2.778 172 2HD PRO 24 2HD PRO 24 -7.708 7.274 1.608 173 H THR 25 H THR 25 -8.378 4.344 4.283 174 HA THR 25 HA THR 25 -7.742 2.393 6.280 175 HB THR 25 HB THR 25 -9.887 2.553 4.283 176 HG1 THR 25 HG1 THR 25 -9.948 3.989 6.016 177 1HG2 THR 25 1HG2 THR 25 -11.052 0.669 5.586 178 2HG2 THR 25 2HG2 THR 25 -9.634 0.129 4.700 179 3HG2 THR 25 3HG2 THR 25 -9.508 0.438 6.440 180 H CYS 26 H CYS 26 -7.513 2.157 2.821 181 HA CYS 26 HA CYS 26 -6.748 -0.644 2.727 182 1HB CYS 26 1HB CYS 26 -5.953 1.501 0.702 183 2HB CYS 26 2HB CYS 26 -6.034 -0.231 0.468 184 H GLY 27 H GLY 27 -4.859 2.313 2.661 185 1HA GLY 27 1HA GLY 27 -2.328 1.041 2.809 186 2HA GLY 27 2HA GLY 27 -2.640 2.701 3.339 187 H ILE 28 H ILE 28 -4.571 1.945 5.512 188 HA ILE 28 HA ILE 28 -2.694 0.962 7.414 189 HB ILE 28 HB ILE 28 -5.713 1.528 7.484 190 1HG1 ILE 28 1HG1 ILE 28 -4.923 3.273 9.275 191 2HG1 ILE 28 2HG1 ILE 28 -3.263 2.845 8.834 192 1HG2 ILE 28 1HG2 ILE 28 -5.606 -0.198 9.021 193 2HG2 ILE 28 2HG2 ILE 28 -4.147 0.470 9.793 194 3HG2 ILE 28 3HG2 ILE 28 -5.736 1.292 9.923 195 1HD1 ILE 28 1HD1 ILE 28 -3.984 4.962 7.851 196 2HD1 ILE 28 2HD1 ILE 28 -3.684 3.794 6.567 197 3HD1 ILE 28 3HD1 ILE 28 -5.364 4.173 7.086 198 H LEU 29 H LEU 29 -5.550 -0.522 6.019 199 HA LEU 29 HA LEU 29 -5.502 -2.547 8.044 200 1HB LEU 29 1HB LEU 29 -7.036 -2.531 5.410 201 2HB LEU 29 2HB LEU 29 -7.187 -3.828 6.603 202 HG LEU 29 HG LEU 29 -7.793 -0.942 7.110 203 1HD1 LEU 29 1HD2 LEU 29 -10.204 -1.716 7.088 204 2HD1 LEU 29 2HD2 LEU 29 -9.417 -2.069 5.539 205 3HD1 LEU 29 3HD2 LEU 29 -9.656 -3.361 6.729 206 1HD2 LEU 29 1HD1 LEU 29 -7.223 -1.986 9.255 207 2HD2 LEU 29 2HD1 LEU 29 -8.969 -1.809 9.182 208 3HD2 LEU 29 3HD1 LEU 29 -8.238 -3.395 8.877 209 H CYS 30 H CYS 30 -4.758 -2.291 4.716 210 HA CYS 30 HA CYS 30 -3.397 -4.903 4.387 211 1HB CYS 30 1HB CYS 30 -3.412 -2.509 2.522 212 2HB CYS 30 2HB CYS 30 -2.951 -4.132 2.143 213 H ASP 31 H ASP 31 -2.456 -2.067 6.008 214 HA ASP 31 HA ASP 31 -0.487 -1.278 6.726 215 1HB ASP 31 1HB ASP 31 0.336 -4.160 6.178 216 2HB ASP 31 2HB ASP 31 1.356 -2.979 7.003 217 HD2 ASP 31 HD2 ASP 31 -1.832 -4.447 7.164 218 H CYS 32 H CYS 32 -1.039 -0.761 4.025 219 HA CYS 32 HA CYS 32 1.608 -0.682 2.639 220 1HB CYS 32 1HB CYS 32 -1.068 -0.323 1.726 221 2HB CYS 32 2HB CYS 32 -0.308 1.263 1.603 222 H ILE 33 H ILE 33 2.371 1.783 2.094 223 HA ILE 33 HA ILE 33 1.746 3.634 4.368 224 HB ILE 33 HB ILE 33 4.185 4.282 4.287 225 1HG1 ILE 33 1HG1 ILE 33 4.576 1.635 2.848 226 2HG1 ILE 33 2HG1 ILE 33 4.564 3.185 1.985 227 1HG2 ILE 33 1HG2 ILE 33 3.233 2.883 6.072 228 2HG2 ILE 33 2HG2 ILE 33 3.633 1.427 5.151 229 3HG2 ILE 33 3HG2 ILE 33 4.920 2.491 5.745 230 1HD1 ILE 33 1HD1 ILE 33 6.475 3.927 3.364 231 2HD1 ILE 33 2HD1 ILE 33 6.512 2.347 4.164 232 3HD1 ILE 33 3HD1 ILE 33 6.819 2.463 2.422 233 H HIS 34 H HIS 34 3.258 5.752 3.454 234 HA HIS 34 HA HIS 34 2.554 6.176 0.655 235 1HB HIS 34 1HB HIS 34 0.703 7.205 1.972 236 2HB HIS 34 2HB HIS 34 1.877 8.222 2.807 237 HD1 HIS 34 HD1 HIS 34 -0.171 7.993 -0.278 238 HD2 HIS 34 HD2 HIS 34 3.278 10.062 1.009 239 HE1 HIS 34 HE1 HIS 34 0.217 9.922 -1.917 240 HE2 HIS 34 HE2 HIS 34 2.314 11.180 -1.151 241 H VAL 35 H VAL 35 4.415 6.520 -0.310 242 HA VAL 35 HA VAL 35 6.626 7.895 1.168 243 HB VAL 35 HB VAL 35 8.143 7.009 -0.313 244 1HG1 VAL 35 1HG1 VAL 35 6.630 4.792 0.955 245 2HG1 VAL 35 2HG1 VAL 35 8.344 4.832 0.505 246 3HG1 VAL 35 3HG1 VAL 35 7.774 5.922 1.766 247 1HG2 VAL 35 1HG2 VAL 35 7.176 6.461 -2.380 248 2HG2 VAL 35 2HG2 VAL 35 7.657 4.918 -1.646 249 3HG2 VAL 35 3HG2 VAL 35 5.965 5.383 -1.616 250 H THR 36 H THR 36 7.680 9.466 0.321 251 HA THR 36 HA THR 36 7.262 10.206 -2.499 252 HB THR 36 HB THR 36 7.878 12.541 -2.050 253 HG1 THR 36 HG1 THR 36 8.900 12.207 -0.027 254 1HG2 THR 36 1HG2 THR 36 5.696 13.244 -1.201 255 2HG2 THR 36 2HG2 THR 36 5.507 11.811 -2.240 256 3HG2 THR 36 3HG2 THR 36 5.421 11.638 -0.474 257 H THR 37 H THR 37 8.640 8.099 -1.664 258 HA THR 37 HA THR 37 11.265 8.370 -0.980 259 HB THR 37 HB THR 37 11.456 6.102 -2.036 260 HG1 THR 37 HG1 THR 37 9.610 6.357 -3.259 261 1HG2 THR 37 1HG2 THR 37 10.495 5.069 -0.065 262 2HG2 THR 37 2HG2 THR 37 11.695 6.324 0.220 263 3HG2 THR 37 3HG2 THR 37 10.009 6.689 0.513 264 H THR 38 H THR 38 12.615 7.352 -2.644 265 HA THR 38 HA THR 38 12.937 8.293 -5.401 266 HB THR 38 HB THR 38 14.689 7.207 -4.012 267 HG1 THR 38 HG1 THR 38 14.816 7.424 -6.296 268 1HG2 THR 38 1HG2 THR 38 15.112 4.917 -3.828 269 2HG2 THR 38 2HG2 THR 38 13.559 5.250 -3.070 270 3HG2 THR 38 3HG2 THR 38 13.641 4.480 -4.682 271 H THR 39 H THR 39 11.739 5.257 -3.942 272 HA THR 39 HA THR 39 9.601 4.554 -5.674 273 HB THR 39 HB THR 39 11.948 2.848 -5.530 274 HG1 THR 39 HG1 THR 39 11.751 4.853 -7.519 275 1HG2 THR 39 1HG2 THR 39 9.788 3.255 -7.597 276 2HG2 THR 39 2HG2 THR 39 11.164 2.143 -7.839 277 3HG2 THR 39 3HG2 THR 39 10.017 1.842 -6.526 278 H CYS 40 H CYS 40 9.141 2.350 -5.002 279 HA CYS 40 HA CYS 40 8.402 2.288 -2.358 280 1HB CYS 40 1HB CYS 40 8.547 0.001 -4.369 281 2HB CYS 40 2HB CYS 40 7.841 -0.187 -2.771 282 HA PRO 41 HA PRO 41 12.318 1.399 -0.478 283 1HB PRO 41 1HB PRO 41 11.622 1.575 2.137 284 2HB PRO 41 2HB PRO 41 11.529 2.969 1.035 285 1HG PRO 41 1HG PRO 41 9.269 1.078 1.758 286 2HG PRO 41 2HG PRO 41 9.268 2.864 1.867 287 1HD PRO 41 1HD PRO 41 8.231 1.683 -0.291 288 2HD PRO 41 2HD PRO 41 9.282 3.112 -0.487 289 H SER 42 H SER 42 13.299 0.139 1.198 290 HA SER 42 HA SER 42 13.144 -2.678 0.922 291 1HB SER 42 1HB SER 42 14.239 -0.881 3.129 292 2HB SER 42 2HB SER 42 14.538 -2.630 3.000 293 HG SER 42 HG SER 42 15.505 -2.213 0.954 294 H SER 43 H SER 43 11.465 -0.339 3.103 295 HA SER 43 HA SER 43 10.698 -2.328 5.056 296 1HB SER 43 1HB SER 43 9.476 -0.437 5.975 297 2HB SER 43 2HB SER 43 11.121 0.073 5.587 298 HG SER 43 HG SER 43 10.262 0.992 3.672 299 H HIS 44 H HIS 44 9.551 -1.082 2.082 300 HA HIS 44 HA HIS 44 7.001 -2.667 2.148 301 1HB HIS 44 1HB HIS 44 7.065 0.329 1.893 302 2HB HIS 44 2HB HIS 44 5.719 -0.702 1.442 303 HD1 HIS 44 HD1 HIS 44 7.687 0.289 4.567 304 HD2 HIS 44 HD2 HIS 44 4.104 -1.597 3.405 305 HE1 HIS 44 HE1 HIS 44 6.308 -0.070 6.685 306 HE2 HIS 44 HE2 HIS 44 4.125 -1.238 5.997 307 HA PRO 45 HA PRO 45 9.580 -2.431 -1.753 308 1HB PRO 45 1HB PRO 45 9.653 -5.065 -2.498 309 2HB PRO 45 2HB PRO 45 10.644 -4.381 -1.188 310 1HG PRO 45 1HG PRO 45 7.975 -5.780 -0.908 311 2HG PRO 45 2HG PRO 45 9.489 -6.159 -0.040 312 1HD PRO 45 1HD PRO 45 7.616 -4.594 1.083 313 2HD PRO 45 2HD PRO 45 9.330 -4.153 1.261 314 H SER 46 H SER 46 6.225 -3.816 -1.550 315 HA SER 46 HA SER 46 6.033 -4.191 -4.413 316 1HB SER 46 1HB SER 46 4.824 -5.703 -3.173 317 2HB SER 46 2HB SER 46 4.222 -4.543 -2.009 318 HG SER 46 HG SER 46 2.997 -3.654 -3.753 319 HXT SER 46 HO OH 47 5.048 -1.050 -5.414 Start of MODEL 20 1 1H LYS 1 1H LYS 1 3.950 9.365 -3.110 2 2H LYS 1 2H LYS 1 3.947 9.276 -4.758 3 3H LYS 1 3H LYS 1 2.551 9.025 -3.924 4 HA LYS 1 HA LYS 1 3.407 6.994 -4.698 5 1HB LYS 1 1HB LYS 1 5.736 7.622 -4.860 6 2HB LYS 1 2HB LYS 1 5.836 7.734 -3.104 7 1HG LYS 1 1HG LYS 1 6.871 5.676 -3.639 8 2HG LYS 1 2HG LYS 1 5.313 5.262 -2.979 9 1HD LYS 1 1HD LYS 1 5.473 3.839 -4.795 10 2HD LYS 1 2HD LYS 1 4.555 5.155 -5.492 11 1HE LYS 1 1HE LYS 1 6.378 4.481 -7.048 12 2HE LYS 1 2HE LYS 1 6.733 6.104 -6.435 13 1HZ LYS 1 1HZ LYS 1 8.629 4.726 -6.456 14 2HZ LYS 1 2HZ LYS 1 8.262 5.077 -4.893 15 3HZ LYS 1 3HZ LYS 1 7.926 3.589 -5.510 16 H SER 2 H SER 2 2.935 5.117 -3.666 17 HA SER 2 HA SER 2 2.532 4.955 -0.771 18 1HB SER 2 1HB SER 2 0.148 4.309 -0.984 19 2HB SER 2 2HB SER 2 0.415 5.998 -1.435 20 HG SER 2 HG SER 2 0.200 3.830 -3.247 21 H CYS 3 H CYS 3 3.761 3.242 -0.503 22 HA CYS 3 HA CYS 3 3.934 1.104 -2.541 23 1HB CYS 3 1HB CYS 3 5.731 1.879 -0.219 24 2HB CYS 3 2HB CYS 3 6.042 0.591 -1.386 25 H CYS 4 H CYS 4 3.539 -1.164 -1.898 26 HA CYS 4 HA CYS 4 2.273 -1.514 0.734 27 1HB CYS 4 1HB CYS 4 2.002 -2.882 -1.955 28 2HB CYS 4 2HB CYS 4 1.394 -3.562 -0.506 29 H ARG 5 H ARG 5 2.562 -3.193 1.836 30 HA ARG 5 HA ARG 5 5.116 -3.918 2.375 31 1HB ARG 5 1HB ARG 5 3.409 -3.692 4.031 32 2HB ARG 5 2HB ARG 5 2.326 -4.789 3.170 33 1HG ARG 5 1HG ARG 5 2.949 -5.911 5.061 34 2HG ARG 5 2HG ARG 5 3.796 -6.680 3.727 35 1HD ARG 5 1HD ARG 5 5.410 -6.352 5.616 36 2HD ARG 5 2HD ARG 5 5.860 -5.293 4.270 37 HE ARG 5 HE ARG 5 5.562 -3.489 5.574 38 1HH1 ARG 5 1HH1 ARG 5 3.664 -6.092 7.104 39 2HH1 ARG 5 2HH1 ARG 5 3.218 -5.099 8.473 40 1HH2 ARG 5 1HH2 ARG 5 4.972 -2.251 7.380 41 2HH2 ARG 5 2HH2 ARG 5 3.945 -2.931 8.620 42 H ASN 6 H ASN 6 2.971 -5.386 0.163 43 HA ASN 6 HA ASN 6 4.769 -6.693 -1.163 44 1HB ASN 6 1HB ASN 6 3.838 -9.193 -0.778 45 2HB ASN 6 2HB ASN 6 5.233 -8.567 0.071 46 1HD2 ASN 6 2HD2 ASN 6 1.912 -7.589 0.966 47 2HD2 ASN 6 1HD2 ASN 6 1.912 -8.427 2.501 48 H THR 7 H THR 7 3.870 -8.092 -2.768 49 HA THR 7 HA THR 7 1.879 -6.684 -4.259 50 HB THR 7 HB THR 7 3.080 -9.342 -4.561 51 HG1 THR 7 HG1 THR 7 3.542 -6.827 -5.792 52 1HG2 THR 7 1HG2 THR 7 2.226 -9.019 -6.947 53 2HG2 THR 7 2HG2 THR 7 0.985 -9.363 -5.716 54 3HG2 THR 7 3HG2 THR 7 1.219 -7.687 -6.281 55 H LEU 8 H LEU 8 1.705 -9.152 -1.803 56 HA LEU 8 HA LEU 8 -0.935 -10.141 -1.965 57 1HB LEU 8 2HB LEU 8 1.453 -10.572 -0.642 58 2HB LEU 8 1HB LEU 8 0.703 -9.598 0.404 59 HG LEU 8 HG LEU 8 -0.472 -12.262 -0.465 60 1HD1 LEU 8 1HD1 LEU 8 1.517 -12.432 1.012 61 2HD1 LEU 8 2HD1 LEU 8 0.744 -11.354 2.194 62 3HD1 LEU 8 3HD1 LEU 8 0.056 -12.958 1.865 63 1HD2 LEU 8 1HD2 LEU 8 -2.338 -10.774 0.071 64 2HD2 LEU 8 2HD2 LEU 8 -2.123 -11.895 1.418 65 3HD2 LEU 8 3HD2 LEU 8 -1.534 -10.223 1.554 66 H ALA 9 H ALA 9 0.814 -7.594 -0.468 67 HA ALA 9 HA ALA 9 -1.442 -6.644 1.219 68 1HB ALA 9 1HB ALA 9 0.644 -6.223 2.132 69 2HB ALA 9 2HB ALA 9 1.167 -5.321 0.682 70 3HB ALA 9 3HB ALA 9 -0.095 -4.655 1.706 71 H ARG 10 H ARG 10 0.113 -5.635 -1.690 72 HA ARG 10 HA ARG 10 -1.319 -3.459 -2.653 73 1HB ARG 10 1HB ARG 10 0.885 -4.176 -3.347 74 2HB ARG 10 2HB ARG 10 0.229 -5.761 -3.712 75 1HG ARG 10 1HG ARG 10 0.818 -4.492 -5.738 76 2HG ARG 10 2HG ARG 10 -0.854 -5.078 -5.674 77 1HD ARG 10 1HD ARG 10 -0.703 -2.810 -6.409 78 2HD ARG 10 2HD ARG 10 -1.623 -2.975 -4.871 79 HE ARG 10 HE ARG 10 1.023 -2.310 -4.202 80 1HH1 ARG 10 1HH1 ARG 10 -1.804 -0.703 -5.635 81 2HH1 ARG 10 2HH1 ARG 10 -1.311 0.877 -5.071 82 1HH2 ARG 10 1HH2 ARG 10 1.662 -0.273 -3.543 83 2HH2 ARG 10 2HH2 ARG 10 0.664 1.121 -3.863 84 H ASN 11 H ASN 11 -1.807 -6.914 -2.829 85 HA ASN 11 HA ASN 11 -4.131 -6.767 -4.642 86 1HB ASN 11 1HB ASN 11 -3.073 -9.066 -2.958 87 2HB ASN 11 2HB ASN 11 -4.527 -9.172 -3.948 88 1HD2 ASN 11 2HD2 ASN 11 -2.397 -10.911 -4.371 89 2HD2 ASN 11 1HD2 ASN 11 -1.688 -10.547 -5.928 90 H CYS 12 H CYS 12 -3.835 -7.422 -1.121 91 HA CYS 12 HA CYS 12 -6.411 -7.074 -0.228 92 1HB CYS 12 1HB CYS 12 -4.713 -7.856 1.229 93 2HB CYS 12 2HB CYS 12 -3.709 -6.440 0.973 94 H TYR 13 H TYR 13 -4.001 -4.633 -0.917 95 HA TYR 13 HA TYR 13 -5.572 -2.382 -0.111 96 1HB TYR 13 1HB TYR 13 -3.176 -2.242 -0.187 97 2HB TYR 13 2HB TYR 13 -3.144 -2.636 -1.899 98 HD1 TYR 13 HD1 TYR 13 -3.803 -0.982 -3.638 99 HD2 TYR 13 HD2 TYR 13 -3.303 0.063 0.519 100 HE1 TYR 13 HE1 TYR 13 -3.714 1.417 -4.254 101 HE2 TYR 13 HE2 TYR 13 -3.202 2.462 -0.090 102 HH TYR 13 HH TYR 13 -3.351 4.021 -1.796 103 H ASN 14 H ASN 14 -5.107 -3.794 -3.322 104 HA ASN 14 HA ASN 14 -6.770 -1.913 -4.765 105 1HB ASN 14 1HB ASN 14 -5.842 -4.736 -5.449 106 2HB ASN 14 2HB ASN 14 -6.669 -3.650 -6.565 107 1HD2 ASN 14 2HD2 ASN 14 -3.930 -4.885 -6.723 108 2HD2 ASN 14 1HD2 ASN 14 -2.849 -3.529 -6.966 109 H ALA 15 H ALA 15 -7.204 -4.830 -2.963 110 HA ALA 15 HA ALA 15 -9.972 -5.310 -3.677 111 1HB ALA 15 1HB ALA 15 -9.932 -6.932 -1.834 112 2HB ALA 15 2HB ALA 15 -8.527 -7.157 -2.909 113 3HB ALA 15 3HB ALA 15 -8.343 -6.347 -1.328 114 H CYS 16 H CYS 16 -8.309 -3.610 -0.854 115 HA CYS 16 HA CYS 16 -10.819 -3.163 0.486 116 1HB CYS 16 1HB CYS 16 -9.104 -2.909 1.937 117 2HB CYS 16 2HB CYS 16 -7.951 -2.323 0.752 118 H ARG 17 H ARG 17 -8.992 -1.696 -2.159 119 HA ARG 17 HA ARG 17 -10.493 0.757 -2.211 120 1HB ARG 17 2HB ARG 17 -8.227 0.657 -3.091 121 2HB ARG 17 1HB ARG 17 -8.723 -0.514 -4.319 122 1HG ARG 17 1HG ARG 17 -8.461 1.579 -5.361 123 2HG ARG 17 2HG ARG 17 -10.192 1.269 -5.343 124 1HD ARG 17 1HD ARG 17 -8.705 3.043 -3.348 125 2HD ARG 17 2HD ARG 17 -9.488 3.640 -4.821 126 HE ARG 17 HE ARG 17 -11.313 2.137 -3.172 127 1HH1 ARG 17 1HH1 ARG 17 -9.866 5.378 -3.483 128 2HH1 ARG 17 2HH1 ARG 17 -11.130 6.133 -2.541 129 1HH2 ARG 17 1HH2 ARG 17 -12.929 3.145 -1.991 130 2HH2 ARG 17 2HH2 ARG 17 -12.885 4.872 -1.715 131 H PHE 18 H PHE 18 -10.807 -2.463 -3.715 132 HA PHE 18 HA PHE 18 -13.102 -2.015 -5.326 133 1HB PHE 18 1HB PHE 18 -11.619 -4.185 -4.968 134 2HB PHE 18 2HB PHE 18 -12.688 -4.553 -3.681 135 HD1 PHE 18 HD1 PHE 18 -15.116 -4.958 -3.999 136 HD2 PHE 18 HD2 PHE 18 -12.418 -4.385 -7.331 137 HE1 PHE 18 HE1 PHE 18 -16.812 -5.914 -5.537 138 HE2 PHE 18 HE2 PHE 18 -14.115 -5.371 -8.865 139 HZ PHE 18 HZ PHE 18 -16.321 -6.122 -7.970 140 H THR 19 H THR 19 -12.742 -3.168 -1.890 141 HA THR 19 HA THR 19 -15.465 -2.911 -1.225 142 HB THR 19 HB THR 19 -14.852 -3.476 0.888 143 HG1 THR 19 HG1 THR 19 -12.879 -3.197 1.824 144 1HG2 THR 19 1HG2 THR 19 -13.811 -5.008 -1.149 145 2HG2 THR 19 2HG2 THR 19 -12.446 -4.823 -0.027 146 3HG2 THR 19 3HG2 THR 19 -13.964 -5.486 0.541 147 H GLY 20 H GLY 20 -15.910 -1.628 0.992 148 1HA GLY 20 1HA GLY 20 -16.093 1.220 0.247 149 2HA GLY 20 2HA GLY 20 -16.877 0.390 1.598 150 H GLY 21 H GLY 21 -13.486 -0.121 0.986 151 1HA GLY 21 1HA GLY 21 -12.560 1.368 3.358 152 2HA GLY 21 2HA GLY 21 -11.772 0.015 2.547 153 H SER 22 H SER 22 -11.894 3.335 2.719 154 HA SER 22 HA SER 22 -11.118 4.294 0.217 155 1HB SER 22 2HB SER 22 -10.699 5.327 2.943 156 2HB SER 22 1HB SER 22 -10.546 6.261 1.474 157 HG SER 22 HG SER 22 -12.586 6.567 2.464 158 H GLN 23 H GLN 23 -9.110 5.421 0.321 159 HA GLN 23 HA GLN 23 -6.977 3.475 -0.168 160 1HB GLN 23 1HB GLN 23 -6.999 6.475 -0.606 161 2HB GLN 23 2HB GLN 23 -5.538 5.492 -0.797 162 1HG GLN 23 1HG GLN 23 -6.738 4.034 -2.418 163 2HG GLN 23 2HG GLN 23 -8.162 5.065 -2.248 164 1HE2 GLN 23 2HE2 GLN 23 -4.681 5.093 -3.203 165 2HE2 GLN 23 1HE2 GLN 23 -4.832 6.400 -4.359 166 HA PRO 24 HA PRO 24 -5.008 5.434 3.801 167 1HB PRO 24 1HB PRO 24 -7.775 6.188 4.972 168 2HB PRO 24 2HB PRO 24 -6.210 6.816 5.448 169 1HG PRO 24 1HG PRO 24 -7.809 8.248 3.771 170 2HG PRO 24 2HG PRO 24 -6.106 8.027 3.251 171 1HD PRO 24 1HD PRO 24 -8.508 6.288 2.572 172 2HD PRO 24 2HD PRO 24 -7.411 7.087 1.424 173 H THR 25 H THR 25 -8.260 4.261 4.117 174 HA THR 25 HA THR 25 -7.727 2.343 6.203 175 HB THR 25 HB THR 25 -9.772 2.449 4.117 176 HG1 THR 25 HG1 THR 25 -11.116 2.774 5.934 177 1HG2 THR 25 1HG2 THR 25 -10.891 0.459 5.341 178 2HG2 THR 25 2HG2 THR 25 -9.420 0.020 4.483 179 3HG2 THR 25 3HG2 THR 25 -9.364 0.256 6.228 180 H CYS 26 H CYS 26 -7.351 2.078 2.743 181 HA CYS 26 HA CYS 26 -6.666 -0.739 2.791 182 1HB CYS 26 1HB CYS 26 -5.900 1.353 0.672 183 2HB CYS 26 2HB CYS 26 -5.901 -0.385 0.472 184 H GLY 27 H GLY 27 -4.677 2.169 2.644 185 1HA GLY 27 1HA GLY 27 -2.230 0.740 2.933 186 2HA GLY 27 2HA GLY 27 -2.441 2.487 3.180 187 H ILE 28 H ILE 28 -4.619 1.690 5.316 188 HA ILE 28 HA ILE 28 -2.782 1.064 7.482 189 HB ILE 28 HB ILE 28 -5.807 1.351 7.341 190 1HG1 ILE 28 1HG1 ILE 28 -3.846 3.072 8.945 191 2HG1 ILE 28 2HG1 ILE 28 -4.074 3.409 7.235 192 1HG2 ILE 28 1HG2 ILE 28 -5.509 -0.222 9.043 193 2HG2 ILE 28 2HG2 ILE 28 -4.091 0.636 9.692 194 3HG2 ILE 28 3HG2 ILE 28 -5.739 1.318 9.853 195 1HD1 ILE 28 1HD1 ILE 28 -6.308 3.399 9.298 196 2HD1 ILE 28 2HD1 ILE 28 -5.545 4.814 8.540 197 3HD1 ILE 28 3HD1 ILE 28 -6.494 3.683 7.557 198 H LEU 29 H LEU 29 -5.544 -0.564 6.094 199 HA LEU 29 HA LEU 29 -5.488 -2.658 7.976 200 1HB LEU 29 1HB LEU 29 -7.609 -2.863 7.425 201 2HB LEU 29 2HB LEU 29 -7.383 -1.701 6.165 202 HG LEU 29 HG LEU 29 -6.548 -3.575 4.755 203 1HD1 LEU 29 1HD1 LEU 29 -8.233 -5.221 6.720 204 2HD1 LEU 29 2HD1 LEU 29 -7.546 -5.828 5.202 205 3HD1 LEU 29 3HD1 LEU 29 -6.484 -5.385 6.542 206 1HD2 LEU 29 1HD2 LEU 29 -9.494 -3.374 5.496 207 2HD2 LEU 29 2HD2 LEU 29 -8.629 -2.386 4.303 208 3HD2 LEU 29 3HD2 LEU 29 -8.878 -4.118 4.001 209 H CYS 30 H CYS 30 -4.445 -2.262 4.718 210 HA CYS 30 HA CYS 30 -3.122 -4.913 4.570 211 1HB CYS 30 1HB CYS 30 -3.072 -2.716 2.487 212 2HB CYS 30 2HB CYS 30 -2.721 -4.420 2.295 213 H ASP 31 H ASP 31 -2.213 -1.916 5.949 214 HA ASP 31 HA ASP 31 -0.215 -0.981 6.433 215 1HB ASP 31 1HB ASP 31 0.894 -3.793 5.984 216 2HB ASP 31 2HB ASP 31 1.722 -2.466 6.766 217 HD2 ASP 31 HD2 ASP 31 -1.137 -4.450 6.968 218 H CYS 32 H CYS 32 -0.960 -0.268 4.037 219 HA CYS 32 HA CYS 32 1.643 -0.040 2.445 220 1HB CYS 32 1HB CYS 32 -1.006 0.861 1.305 221 2HB CYS 32 2HB CYS 32 0.528 0.665 0.542 222 H ILE 33 H ILE 33 2.496 2.018 1.996 223 HA ILE 33 HA ILE 33 1.834 3.925 4.225 224 HB ILE 33 HB ILE 33 4.291 4.259 4.321 225 1HG1 ILE 33 1HG1 ILE 33 4.522 1.827 2.500 226 2HG1 ILE 33 2HG1 ILE 33 4.720 3.476 1.909 227 1HG2 ILE 33 1HG2 ILE 33 3.076 2.726 5.823 228 2HG2 ILE 33 2HG2 ILE 33 3.422 1.385 4.721 229 3HG2 ILE 33 3HG2 ILE 33 4.745 2.233 5.552 230 1HD1 ILE 33 1HD1 ILE 33 6.628 3.813 3.420 231 2HD1 ILE 33 2HD1 ILE 33 6.428 2.191 4.075 232 3HD1 ILE 33 3HD1 ILE 33 6.878 2.403 2.380 233 H HIS 34 H HIS 34 3.742 5.828 3.425 234 HA HIS 34 HA HIS 34 3.230 6.562 0.685 235 1HB HIS 34 1HB HIS 34 1.406 7.751 1.930 236 2HB HIS 34 2HB HIS 34 2.622 8.537 2.945 237 HD1 HIS 34 HD1 HIS 34 4.551 9.916 1.325 238 HD2 HIS 34 HD2 HIS 34 0.659 9.240 -0.174 239 HE1 HIS 34 HE1 HIS 34 4.194 11.533 -0.622 240 HE2 HIS 34 HE2 HIS 34 1.825 11.153 -1.522 241 H VAL 35 H VAL 35 5.189 6.998 -0.150 242 HA VAL 35 HA VAL 35 7.362 7.998 1.645 243 HB VAL 35 HB VAL 35 8.955 6.973 0.106 244 1HG1 VAL 35 1HG1 VAL 35 7.120 4.843 1.248 245 2HG1 VAL 35 2HG1 VAL 35 8.864 4.761 0.955 246 3HG1 VAL 35 3HG1 VAL 35 8.255 5.817 2.235 247 1HG2 VAL 35 1HG2 VAL 35 8.314 5.137 -1.377 248 2HG2 VAL 35 2HG2 VAL 35 6.594 5.391 -0.998 249 3HG2 VAL 35 3HG2 VAL 35 7.524 6.646 -1.854 250 H THR 36 H THR 36 8.654 9.518 0.767 251 HA THR 36 HA THR 36 7.592 11.135 -1.505 252 HB THR 36 HB THR 36 8.878 12.975 -0.607 253 HG1 THR 36 HG1 THR 36 9.906 12.729 1.410 254 1HG2 THR 36 1HG2 THR 36 7.524 13.368 1.407 255 2HG2 THR 36 2HG2 THR 36 6.538 12.526 0.198 256 3HG2 THR 36 3HG2 THR 36 7.193 11.640 1.583 257 H THR 37 H THR 37 9.689 8.702 -0.785 258 HA THR 37 HA THR 37 11.124 7.584 -1.805 259 HB THR 37 HB THR 37 9.698 6.705 -3.152 260 HG1 THR 37 HG1 THR 37 10.549 8.559 -5.132 261 1HG2 THR 37 1HG2 THR 37 7.966 7.765 -4.421 262 2HG2 THR 37 2HG2 THR 37 8.000 8.498 -2.801 263 3HG2 THR 37 3HG2 THR 37 8.692 9.374 -4.190 264 H THR 38 H THR 38 12.558 6.990 -3.031 265 HA THR 38 HA THR 38 13.537 8.549 -5.333 266 HB THR 38 HB THR 38 15.077 6.453 -3.967 267 HG1 THR 38 HG1 THR 38 15.582 9.215 -4.296 268 1HG2 THR 38 1HG2 THR 38 16.889 7.025 -5.632 269 2HG2 THR 38 2HG2 THR 38 15.476 6.276 -6.372 270 3HG2 THR 38 3HG2 THR 38 15.709 8.036 -6.497 271 H THR 39 H THR 39 11.958 5.774 -3.869 272 HA THR 39 HA THR 39 10.744 4.431 -5.964 273 HB THR 39 HB THR 39 12.901 3.116 -4.533 274 HG1 THR 39 HG1 THR 39 14.294 3.169 -6.378 275 1HG2 THR 39 1HG2 THR 39 11.627 1.423 -5.423 276 2HG2 THR 39 2HG2 THR 39 11.231 2.391 -6.884 277 3HG2 THR 39 3HG2 THR 39 12.826 1.596 -6.699 278 H CYS 40 H CYS 40 10.125 2.380 -4.907 279 HA CYS 40 HA CYS 40 9.022 2.732 -2.262 280 1HB CYS 40 1HB CYS 40 8.994 0.392 -4.224 281 2HB CYS 40 2HB CYS 40 8.325 0.270 -2.598 282 HA PRO 41 HA PRO 41 12.602 1.105 -0.098 283 1HB PRO 41 1HB PRO 41 11.608 1.034 2.405 284 2HB PRO 41 2HB PRO 41 11.735 2.567 1.512 285 1HG PRO 41 1HG PRO 41 9.286 0.787 1.731 286 2HG PRO 41 2HG PRO 41 9.405 2.515 2.118 287 1HD PRO 41 1HD PRO 41 8.555 1.676 -0.362 288 2HD PRO 41 2HD PRO 41 9.609 3.107 -0.182 289 H SER 42 H SER 42 13.194 -0.574 1.380 290 HA SER 42 HA SER 42 12.478 -3.254 0.689 291 1HB SER 42 1HB SER 42 14.656 -2.372 1.568 292 2HB SER 42 2HB SER 42 13.864 -2.144 3.150 293 HG SER 42 HG SER 42 13.427 -4.422 3.106 294 H SER 43 H SER 43 11.317 -0.912 3.163 295 HA SER 43 HA SER 43 10.192 -2.744 5.034 296 1HB SER 43 2HB SER 43 9.697 0.086 4.386 297 2HB SER 43 1HB SER 43 9.069 -0.742 5.814 298 HG SER 43 HG SER 43 11.255 -1.136 6.414 299 H HIS 44 H HIS 44 9.316 -1.393 2.001 300 HA HIS 44 HA HIS 44 6.584 -2.672 1.891 301 1HB HIS 44 1HB HIS 44 7.046 0.288 1.743 302 2HB HIS 44 2HB HIS 44 5.601 -0.546 1.184 303 HD1 HIS 44 HD1 HIS 44 7.470 0.172 4.436 304 HD2 HIS 44 HD2 HIS 44 3.918 -1.573 3.046 305 HE1 HIS 44 HE1 HIS 44 6.021 -0.300 6.490 306 HE2 HIS 44 HE2 HIS 44 3.841 -1.374 5.658 307 HA PRO 45 HA PRO 45 9.314 -2.897 -1.866 308 1HB PRO 45 1HB PRO 45 8.814 -5.510 -2.599 309 2HB PRO 45 2HB PRO 45 9.973 -5.022 -1.338 310 1HG PRO 45 1HG PRO 45 7.089 -5.872 -0.957 311 2HG PRO 45 2HG PRO 45 8.537 -6.504 -0.114 312 1HD PRO 45 1HD PRO 45 7.038 -4.601 1.037 313 2HD PRO 45 2HD PRO 45 8.811 -4.458 1.114 314 H SER 46 H SER 46 5.777 -3.787 -1.685 315 HA SER 46 HA SER 46 5.616 -3.671 -4.650 316 1HB SER 46 1HB SER 46 4.553 -5.570 -3.528 317 2HB SER 46 2HB SER 46 3.612 -4.480 -2.520 318 HG SER 46 HG SER 46 2.701 -3.700 -4.525 319 HXT SER 46 HO OH 47 4.977 -0.183 -3.822
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