NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
504489 | 2em5 | 10196 | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLY 1 H GLY 1 1.081 -23.317 -19.680 2 HA2 GLY 1 1HA GLY 1 1.739 -23.992 -16.897 3 HA3 GLY 1 2HA GLY 1 2.718 -23.007 -17.973 4 H SER 2 H SER 2 1.715 -20.894 -18.638 5 HA SER 2 HA SER 2 0.969 -18.829 -18.044 6 HB2 SER 2 1HB SER 2 -1.234 -19.920 -18.213 7 HB3 SER 2 2HB SER 2 -1.120 -20.409 -16.522 8 HG SER 2 HG SER 2 -1.893 -18.529 -16.042 9 H SER 3 H SER 3 3.089 -19.795 -16.543 10 HA SER 3 HA SER 3 2.611 -19.437 -13.739 11 HB2 SER 3 1HB SER 3 4.493 -20.800 -14.946 12 HB3 SER 3 2HB SER 3 5.341 -19.254 -14.971 13 HG SER 3 HG SER 3 5.895 -20.315 -13.092 14 H GLY 4 H GLY 4 1.571 -17.344 -13.815 15 HA2 GLY 4 1HA GLY 4 3.361 -15.228 -13.207 16 HA3 GLY 4 2HA GLY 4 2.679 -15.000 -14.810 17 H SER 5 H SER 5 0.670 -14.177 -15.012 18 HA SER 5 HA SER 5 -1.074 -12.846 -14.310 19 HB2 SER 5 1HB SER 5 -2.820 -14.150 -13.188 20 HB3 SER 5 2HB SER 5 -2.042 -15.113 -14.444 21 HG SER 5 HG SER 5 -2.049 -15.444 -11.704 22 H SER 6 H SER 6 1.178 -12.183 -12.851 23 HA SER 6 HA SER 6 0.677 -12.222 -10.039 24 HB2 SER 6 1HB SER 6 2.938 -11.952 -11.295 25 HB3 SER 6 2HB SER 6 2.504 -10.245 -11.377 26 HG SER 6 HG SER 6 2.629 -11.773 -8.988 27 H GLY 7 H GLY 7 -1.515 -11.402 -10.034 28 HA2 GLY 7 1HA GLY 7 -1.584 -8.580 -9.526 29 HA3 GLY 7 2HA GLY 7 -2.446 -9.013 -10.994 30 H SER 8 H SER 8 -2.263 -9.658 -7.521 31 HA SER 8 HA SER 8 -5.027 -10.641 -7.587 32 HB2 SER 8 1HB SER 8 -3.070 -10.737 -5.281 33 HB3 SER 8 2HB SER 8 -4.611 -11.586 -5.403 34 HG SER 8 HG SER 8 -3.661 -13.090 -6.514 35 H SER 9 H SER 9 -6.265 -10.047 -5.480 36 HA SER 9 HA SER 9 -5.782 -7.259 -4.719 37 HB2 SER 9 1HB SER 9 -8.241 -6.796 -5.006 38 HB3 SER 9 2HB SER 9 -7.364 -7.047 -6.516 39 HG SER 9 HG SER 9 -9.460 -8.400 -5.556 40 H THR 10 H THR 10 -5.703 -7.188 -2.585 41 HA THR 10 HA THR 10 -7.172 -9.189 -1.024 42 HB THR 10 HB THR 10 -5.748 -8.435 0.879 43 HG1 THR 10 HG1 THR 10 -5.335 -6.311 -0.209 44 HG21 THR 10 3HG2 THR 10 -4.313 -9.343 -1.617 45 HG22 THR 10 1HG2 THR 10 -5.059 -10.369 -0.393 46 HG23 THR 10 2HG2 THR 10 -3.634 -9.409 0.009 47 H LYS 11 H LYS 11 -6.863 -5.739 -1.535 48 HA LYS 11 HA LYS 11 -9.351 -5.329 -0.069 49 HB2 LYS 11 1HB LYS 11 -7.144 -4.882 1.331 50 HB3 LYS 11 2HB LYS 11 -7.166 -3.362 0.447 51 HG2 LYS 11 1HG LYS 11 -9.033 -2.606 1.511 52 HG3 LYS 11 2HG LYS 11 -9.670 -4.230 1.784 53 HD2 LYS 11 1HD LYS 11 -7.151 -3.464 3.166 54 HD3 LYS 11 2HD LYS 11 -8.663 -2.772 3.755 55 HE2 LYS 11 1HE LYS 11 -8.602 -4.680 5.007 56 HE3 LYS 11 2HE LYS 11 -9.465 -5.282 3.593 57 HZ1 LYS 11 3HZ LYS 11 -6.536 -5.528 4.014 58 HZ2 LYS 11 1HZ LYS 11 -7.427 -6.187 2.735 59 HZ3 LYS 11 2HZ LYS 11 -7.659 -6.758 4.310 60 H SER 12 H SER 12 -10.462 -3.406 -0.647 61 HA SER 12 HA SER 12 -10.402 -2.736 -3.332 62 HB2 SER 12 1HB SER 12 -11.633 -1.517 -0.905 63 HB3 SER 12 2HB SER 12 -11.606 -0.555 -2.383 64 HG SER 12 HG SER 12 -12.741 -3.131 -2.027 65 H HIS 13 H HIS 13 -9.348 -0.629 -0.650 66 HA HIS 13 HA HIS 13 -7.779 0.951 -2.536 67 HB2 HIS 13 1HB HIS 13 -8.055 1.475 0.418 68 HB3 HIS 13 2HB HIS 13 -7.655 2.618 -0.860 69 HD1 HIS 13 HD1 HIS 13 -9.771 2.836 -2.701 70 HD2 HIS 13 HD2 HIS 13 -10.624 1.691 1.201 71 HE1 HIS 13 HE1 HIS 13 -12.220 3.309 -2.382 72 H GLN 14 H GLN 14 -5.865 0.046 -2.996 73 HA GLN 14 HA GLN 14 -4.224 -0.920 -0.748 74 HB2 GLN 14 1HB GLN 14 -4.980 -2.513 -2.680 75 HB3 GLN 14 2HB GLN 14 -3.707 -1.713 -3.591 76 HG2 GLN 14 1HG GLN 14 -2.181 -2.310 -1.630 77 HG3 GLN 14 2HG GLN 14 -3.469 -3.407 -1.134 78 HE21 GLN 14 1HE2 GLN 14 -0.769 -2.980 -3.101 79 HE22 GLN 14 2HE2 GLN 14 -0.911 -4.424 -4.040 80 H CYS 15 H CYS 15 -2.077 -0.298 -0.619 81 HA CYS 15 HA CYS 15 -1.444 2.170 -2.025 82 HB2 CYS 15 1HB CYS 15 -1.135 2.003 0.434 83 HB3 CYS 15 2HB CYS 15 0.082 0.758 0.173 84 H HIS 16 H HIS 16 0.468 2.506 -3.203 85 HA HIS 16 HA HIS 16 1.584 0.047 -4.360 86 HB2 HIS 16 1HB HIS 16 0.431 1.891 -5.779 87 HB3 HIS 16 2HB HIS 16 1.927 2.789 -5.542 88 HD1 HIS 16 HD1 HIS 16 1.434 -0.895 -6.354 89 HD2 HIS 16 HD2 HIS 16 3.226 2.519 -7.902 90 HE1 HIS 16 HE1 HIS 16 2.670 -1.657 -8.407 91 H GLU 17 H GLU 17 2.347 2.752 -2.413 92 HA GLU 17 HA GLU 17 5.126 2.932 -2.942 93 HB2 GLU 17 1HB GLU 17 3.763 3.634 -0.343 94 HB3 GLU 17 2HB GLU 17 5.258 4.301 -0.986 95 HG2 GLU 17 1HG GLU 17 2.486 4.713 -2.081 96 HG3 GLU 17 2HG GLU 17 3.477 5.897 -1.231 97 H CYS 18 H CYS 18 3.218 1.111 -0.589 98 HA CYS 18 HA CYS 18 5.639 -0.444 0.049 99 HB2 CYS 18 1HB CYS 18 4.683 -0.809 2.309 100 HB3 CYS 18 2HB CYS 18 5.032 0.886 1.984 101 H GLY 19 H GLY 19 2.122 -0.478 -0.311 102 HA2 GLY 19 1HA GLY 19 1.142 -2.276 -1.627 103 HA3 GLY 19 2HA GLY 19 2.316 -3.364 -0.902 104 H ARG 20 H ARG 20 0.541 -0.935 0.900 105 HA ARG 20 HA ARG 20 -0.525 -3.010 2.621 106 HB2 ARG 20 1HB ARG 20 -0.240 -0.052 2.758 107 HB3 ARG 20 2HB ARG 20 -1.538 -0.781 3.693 108 HG2 ARG 20 1HG ARG 20 0.328 -2.370 4.554 109 HG3 ARG 20 2HG ARG 20 1.413 -1.099 3.987 110 HD2 ARG 20 1HD ARG 20 1.080 -0.374 6.121 111 HD3 ARG 20 2HD ARG 20 -0.275 0.432 5.333 112 HE ARG 20 HE ARG 20 -0.964 -2.163 6.315 113 HH11 ARG 20 1HH1 ARG 20 -0.537 1.173 7.214 114 HH12 ARG 20 2HH1 ARG 20 -1.620 1.083 8.564 115 HH21 ARG 20 1HH2 ARG 20 -2.391 -2.294 8.089 116 HH22 ARG 20 2HH2 ARG 20 -2.673 -0.889 9.061 117 H GLY 21 H GLY 21 -2.856 -2.688 3.404 118 HA2 GLY 21 1HA GLY 21 -4.606 -1.941 1.152 119 HA3 GLY 21 2HA GLY 21 -4.788 -3.503 1.936 120 H PHE 22 H PHE 22 -6.519 -1.007 1.672 121 HA PHE 22 HA PHE 22 -7.341 -0.967 4.482 122 HB2 PHE 22 1HB PHE 22 -7.037 1.519 2.783 123 HB3 PHE 22 2HB PHE 22 -7.692 1.464 4.416 124 HD1 PHE 22 HD2 PHE 22 -4.662 1.231 2.379 125 HD2 PHE 22 HD1 PHE 22 -6.254 1.201 6.326 126 HE1 PHE 22 HE2 PHE 22 -2.397 1.537 3.291 127 HE2 PHE 22 HE1 PHE 22 -3.992 1.509 7.244 128 HZ PHE 22 HZ PHE 22 -2.060 1.676 5.726 129 H THR 23 H THR 23 -9.521 -0.884 4.804 130 HA THR 23 HA THR 23 -11.195 -1.528 2.574 131 HB THR 23 HB THR 23 -12.076 -0.875 5.390 132 HG1 THR 23 HG1 THR 23 -10.433 -2.628 5.092 133 HG21 THR 23 3HG2 THR 23 -13.601 -1.279 3.165 134 HG22 THR 23 1HG2 THR 23 -14.125 -1.610 4.815 135 HG23 THR 23 2HG2 THR 23 -13.483 -2.913 3.815 136 H LEU 24 H LEU 24 -10.972 1.241 4.792 137 HA LEU 24 HA LEU 24 -12.860 2.727 3.125 138 HB2 LEU 24 1HB LEU 24 -11.717 3.143 5.862 139 HB3 LEU 24 2HB LEU 24 -12.500 4.465 4.999 140 HG LEU 24 HG LEU 24 -13.870 1.848 5.585 141 HD11 LEU 24 1HD1 LEU 24 -13.026 3.441 7.561 142 HD12 LEU 24 2HD1 LEU 24 -14.552 2.560 7.618 143 HD13 LEU 24 3HD1 LEU 24 -14.533 4.261 7.154 144 HD21 LEU 24 3HD2 LEU 24 -14.530 4.187 4.067 145 HD22 LEU 24 1HD2 LEU 24 -15.644 4.021 5.425 146 HD23 LEU 24 2HD2 LEU 24 -15.450 2.696 4.278 147 H LYS 25 H LYS 25 -12.111 3.954 1.543 148 HA LYS 25 HA LYS 25 -9.608 4.413 0.720 149 HB2 LYS 25 1HB LYS 25 -11.472 5.222 -0.564 150 HB3 LYS 25 2HB LYS 25 -11.896 6.383 0.688 151 HG2 LYS 25 1HG LYS 25 -10.833 7.768 -0.762 152 HG3 LYS 25 2HG LYS 25 -9.450 7.257 0.208 153 HD2 LYS 25 1HD LYS 25 -10.249 5.756 -2.263 154 HD3 LYS 25 2HD LYS 25 -9.240 7.201 -2.361 155 HE2 LYS 25 1HE LYS 25 -7.841 5.972 -0.518 156 HE3 LYS 25 2HE LYS 25 -8.639 4.536 -1.158 157 HZ1 LYS 25 3HZ LYS 25 -6.412 5.191 -2.159 158 HZ2 LYS 25 1HZ LYS 25 -7.245 6.444 -2.932 159 HZ3 LYS 25 2HZ LYS 25 -7.665 4.835 -3.238 160 H SER 26 H SER 26 -11.296 6.581 2.990 161 HA SER 26 HA SER 26 -9.391 8.461 3.463 162 HB2 SER 26 1HB SER 26 -11.501 8.638 4.575 163 HB3 SER 26 2HB SER 26 -11.247 7.119 5.435 164 HG SER 26 HG SER 26 -10.073 9.634 5.873 165 H HIS 27 H HIS 27 -9.636 5.361 5.206 166 HA HIS 27 HA HIS 27 -7.551 5.485 6.917 167 HB2 HIS 27 1HB HIS 27 -8.407 3.175 5.175 168 HB3 HIS 27 2HB HIS 27 -7.193 3.010 6.440 169 HD1 HIS 27 HD1 HIS 27 -9.805 1.419 6.598 170 HD2 HIS 27 HD2 HIS 27 -9.242 5.133 8.373 171 HE1 HIS 27 HE1 HIS 27 -11.491 1.536 8.460 172 H LEU 28 H LEU 28 -7.127 4.088 3.660 173 HA LEU 28 HA LEU 28 -4.368 4.001 3.654 174 HB2 LEU 28 1HB LEU 28 -5.659 2.911 1.949 175 HB3 LEU 28 2HB LEU 28 -6.279 4.456 1.370 176 HG LEU 28 HG LEU 28 -3.999 5.054 0.627 177 HD11 LEU 28 1HD1 LEU 28 -3.030 3.307 2.340 178 HD12 LEU 28 2HD1 LEU 28 -2.175 3.696 0.848 179 HD13 LEU 28 3HD1 LEU 28 -3.142 2.225 0.952 180 HD21 LEU 28 3HD2 LEU 28 -4.073 2.700 -0.903 181 HD22 LEU 28 1HD2 LEU 28 -4.759 4.274 -1.306 182 HD23 LEU 28 2HD2 LEU 28 -5.745 3.069 -0.478 183 H ASN 29 H ASN 29 -6.393 6.569 2.224 184 HA ASN 29 HA ASN 29 -4.594 8.330 1.305 185 HB2 ASN 29 1HB ASN 29 -7.157 8.584 1.604 186 HB3 ASN 29 2HB ASN 29 -6.749 9.359 3.131 187 HD21 ASN 29 1HD2 ASN 29 -8.051 10.512 0.840 188 HD22 ASN 29 2HD2 ASN 29 -7.058 11.823 0.309 189 H GLN 30 H GLN 30 -5.538 8.142 4.735 190 HA GLN 30 HA GLN 30 -3.696 10.090 5.624 191 HB2 GLN 30 1HB GLN 30 -5.600 9.528 6.987 192 HB3 GLN 30 2HB GLN 30 -5.090 7.848 7.090 193 HG2 GLN 30 1HG GLN 30 -3.172 8.464 8.410 194 HG3 GLN 30 2HG GLN 30 -3.557 10.174 8.225 195 HE21 GLN 30 1HE2 GLN 30 -4.984 11.100 9.578 196 HE22 GLN 30 2HE2 GLN 30 -5.820 10.267 10.839 197 H HIS 31 H HIS 31 -3.474 6.625 5.149 198 HA HIS 31 HA HIS 31 -1.044 6.229 6.551 199 HB2 HIS 31 1HB HIS 31 -2.072 4.213 6.200 200 HB3 HIS 31 2HB HIS 31 -2.674 4.674 4.611 201 HD1 HIS 31 HD1 HIS 31 0.380 3.306 6.320 202 HD2 HIS 31 HD2 HIS 31 -1.046 3.982 2.476 203 HE1 HIS 31 HE1 HIS 31 1.986 2.122 4.790 204 H GLN 32 H GLN 32 -1.710 6.523 3.059 205 HA GLN 32 HA GLN 32 0.788 6.356 2.014 206 HB2 GLN 32 1HB GLN 32 -1.576 8.031 1.282 207 HB3 GLN 32 2HB GLN 32 -0.063 8.271 0.419 208 HG2 GLN 32 1HG GLN 32 -0.110 5.735 0.040 209 HG3 GLN 32 2HG GLN 32 -1.805 5.841 0.515 210 HE21 GLN 32 1HE2 GLN 32 -2.845 5.506 -1.344 211 HE22 GLN 32 2HE2 GLN 32 -2.638 6.443 -2.781 212 H ARG 33 H ARG 33 -0.505 8.972 3.921 213 HA ARG 33 HA ARG 33 1.143 11.076 3.362 214 HB2 ARG 33 1HB ARG 33 0.164 10.112 6.051 215 HB3 ARG 33 2HB ARG 33 0.953 11.664 5.806 216 HG2 ARG 33 1HG ARG 33 -0.818 12.415 4.384 217 HG3 ARG 33 2HG ARG 33 -1.564 10.815 4.394 218 HD2 ARG 33 1HD ARG 33 -2.799 12.151 5.913 219 HD3 ARG 33 2HD ARG 33 -1.807 11.064 6.885 220 HE ARG 33 HE ARG 33 -0.754 12.891 7.753 221 HH11 ARG 33 1HH1 ARG 33 -2.299 13.808 4.771 222 HH12 ARG 33 2HH1 ARG 33 -1.927 15.491 4.945 223 HH21 ARG 33 1HH2 ARG 33 -0.257 15.104 7.992 224 HH22 ARG 33 2HH2 ARG 33 -0.765 16.227 6.777 225 H ILE 34 H ILE 34 1.903 8.223 5.297 226 HA ILE 34 HA ILE 34 4.316 8.968 6.405 227 HB ILE 34 HB ILE 34 4.875 6.657 6.590 228 HG12 ILE 34 1HG1 ILE 34 2.782 6.114 4.473 229 HG13 ILE 34 2HG1 ILE 34 4.522 6.064 4.213 230 HG21 ILE 34 1HG2 ILE 34 2.152 7.568 7.061 231 HG22 ILE 34 2HG2 ILE 34 2.279 5.815 6.932 232 HG23 ILE 34 3HG2 ILE 34 3.250 6.684 8.120 233 HD11 ILE 34 3HD1 ILE 34 4.251 4.360 6.303 234 HD12 ILE 34 1HD1 ILE 34 2.739 4.095 5.435 235 HD13 ILE 34 2HD1 ILE 34 4.282 3.880 4.607 236 H HIS 35 H HIS 35 3.629 7.902 3.124 237 HA HIS 35 HA HIS 35 6.416 7.825 2.376 238 HB2 HIS 35 1HB HIS 35 3.999 7.761 0.563 239 HB3 HIS 35 2HB HIS 35 5.633 7.233 0.175 240 HD1 HIS 35 HD1 HIS 35 6.441 5.230 2.038 241 HD2 HIS 35 HD2 HIS 35 2.417 5.650 1.093 242 HE1 HIS 35 HE1 HIS 35 5.374 3.035 2.646 243 H THR 36 H THR 36 3.722 10.051 2.110 244 HA THR 36 HA THR 36 5.572 12.058 1.003 245 HB THR 36 HB THR 36 4.039 11.391 -0.772 246 HG1 THR 36 HG1 THR 36 3.742 13.428 -1.342 247 HG21 THR 36 3HG2 THR 36 1.738 12.410 0.865 248 HG22 THR 36 1HG2 THR 36 2.217 10.714 0.919 249 HG23 THR 36 2HG2 THR 36 1.705 11.438 -0.606 250 H GLY 37 H GLY 37 5.849 13.692 2.364 251 HA2 GLY 37 1HA GLY 37 3.758 14.224 4.367 252 HA3 GLY 37 2HA GLY 37 5.451 14.670 4.520 253 H GLU 38 H GLU 38 5.459 16.824 4.693 254 HA GLU 38 HA GLU 38 3.989 18.360 2.651 255 HB2 GLU 38 1HB GLU 38 4.481 18.943 5.561 256 HB3 GLU 38 2HB GLU 38 4.102 20.230 4.423 257 HG2 GLU 38 1HG GLU 38 2.096 18.613 3.827 258 HG3 GLU 38 2HG GLU 38 2.385 18.056 5.474 259 H LYS 39 H LYS 39 6.317 17.595 1.769 260 HA LYS 39 HA LYS 39 8.502 18.140 1.265 261 HB2 LYS 39 1HB LYS 39 6.765 20.513 0.780 262 HB3 LYS 39 2HB LYS 39 8.502 20.714 0.591 263 HG2 LYS 39 1HG LYS 39 8.490 18.800 -0.995 264 HG3 LYS 39 2HG LYS 39 6.728 18.778 -0.881 265 HD2 LYS 39 1HD LYS 39 8.299 21.214 -1.700 266 HD3 LYS 39 2HD LYS 39 7.683 20.029 -2.853 267 HE2 LYS 39 1HE LYS 39 5.838 21.259 -0.850 268 HE3 LYS 39 2HE LYS 39 6.288 22.161 -2.297 269 HZ1 LYS 39 3HZ LYS 39 4.399 21.062 -2.966 270 HZ2 LYS 39 1HZ LYS 39 4.745 19.666 -2.074 271 HZ3 LYS 39 2HZ LYS 39 5.600 19.994 -3.496 272 HA PRO 40 HA PRO 40 9.278 20.198 5.453 273 HB2 PRO 40 1HB PRO 40 10.339 18.028 6.692 274 HB3 PRO 40 2HB PRO 40 8.611 18.402 6.721 275 HG2 PRO 40 1HG PRO 40 10.101 16.463 4.994 276 HG3 PRO 40 2HG PRO 40 8.547 16.258 5.824 277 HD2 PRO 40 1HD PRO 40 8.724 16.831 3.183 278 HD3 PRO 40 2HD PRO 40 7.384 17.404 4.197 279 H SER 41 H SER 41 11.319 20.809 6.230 280 HA SER 41 HA SER 41 13.477 20.420 4.323 281 HB2 SER 41 1HB SER 41 13.376 22.167 6.794 282 HB3 SER 41 2HB SER 41 14.610 22.213 5.536 283 HG SER 41 HG SER 41 11.889 22.584 4.906 284 H GLY 42 H GLY 42 14.890 18.828 4.561 285 HA2 GLY 42 1HA GLY 42 16.593 18.335 6.591 286 HA3 GLY 42 2HA GLY 42 15.158 17.454 7.096 287 HA PRO 43 HA PRO 43 17.892 14.995 4.075 288 HB2 PRO 43 1HB PRO 43 18.986 13.266 5.860 289 HB3 PRO 43 2HB PRO 43 19.744 14.802 5.422 290 HG2 PRO 43 1HG PRO 43 18.089 14.122 7.822 291 HG3 PRO 43 2HG PRO 43 19.584 15.071 7.726 292 HD2 PRO 43 1HD PRO 43 17.139 16.220 7.913 293 HD3 PRO 43 2HD PRO 43 18.482 16.971 7.028 294 H SER 44 H SER 44 16.338 13.827 3.103 295 HA SER 44 HA SER 44 14.411 12.286 4.554 296 HB2 SER 44 1HB SER 44 13.583 11.619 2.352 297 HB3 SER 44 2HB SER 44 13.883 13.356 2.387 298 HG SER 44 HG SER 44 14.969 12.891 0.631 299 H SER 45 H SER 45 15.051 10.511 5.597 300 HA SER 45 HA SER 45 17.273 8.965 5.187 301 HB2 SER 45 1HB SER 45 15.692 8.798 7.128 302 HB3 SER 45 2HB SER 45 14.599 7.876 6.095 303 HG SER 45 HG SER 45 17.282 7.082 6.403 304 H GLY 46 H GLY 46 17.269 6.589 4.497 305 HA2 GLY 46 1HA GLY 46 17.045 6.351 1.779 306 HA3 GLY 46 2HA GLY 46 16.987 4.979 2.876 Start of MODEL 2 1 H1 GLY 1 H GLY 1 11.944 -12.781 1.950 2 HA2 GLY 1 1HA GLY 1 11.332 -11.193 -0.074 3 HA3 GLY 1 2HA GLY 1 11.604 -12.692 -0.949 4 H SER 2 H SER 2 9.711 -13.522 -1.519 5 HA SER 2 HA SER 2 7.769 -14.196 0.496 6 HB2 SER 2 1HB SER 2 6.981 -12.290 -1.721 7 HB3 SER 2 2HB SER 2 5.886 -13.013 -0.543 8 HG SER 2 HG SER 2 6.535 -11.629 0.914 9 H SER 3 H SER 3 5.910 -15.416 -0.468 10 HA SER 3 HA SER 3 6.924 -17.107 -2.627 11 HB2 SER 3 1HB SER 3 5.079 -18.652 -1.926 12 HB3 SER 3 2HB SER 3 6.241 -18.304 -0.645 13 HG SER 3 HG SER 3 4.125 -18.131 0.139 14 H GLY 4 H GLY 4 5.677 -17.643 -4.451 15 HA2 GLY 4 1HA GLY 4 3.866 -15.507 -5.269 16 HA3 GLY 4 2HA GLY 4 4.567 -16.735 -6.312 17 H SER 5 H SER 5 1.834 -15.775 -4.544 18 HA SER 5 HA SER 5 0.566 -18.394 -5.015 19 HB2 SER 5 1HB SER 5 0.793 -17.641 -2.598 20 HB3 SER 5 2HB SER 5 -0.346 -16.352 -2.984 21 HG SER 5 HG SER 5 -1.068 -18.941 -3.705 22 H SER 6 H SER 6 -1.756 -18.313 -5.507 23 HA SER 6 HA SER 6 -2.293 -16.185 -7.415 24 HB2 SER 6 1HB SER 6 -4.139 -17.596 -8.173 25 HB3 SER 6 2HB SER 6 -2.656 -18.545 -8.066 26 HG SER 6 HG SER 6 -3.435 -19.610 -6.367 27 H GLY 7 H GLY 7 -2.798 -14.412 -6.135 28 HA2 GLY 7 1HA GLY 7 -4.369 -12.993 -5.200 29 HA3 GLY 7 2HA GLY 7 -5.516 -14.325 -5.198 30 H SER 8 H SER 8 -2.875 -12.810 -3.448 31 HA SER 8 HA SER 8 -3.228 -14.533 -1.147 32 HB2 SER 8 1HB SER 8 -0.983 -13.672 -1.819 33 HB3 SER 8 2HB SER 8 -1.525 -12.044 -1.413 34 HG SER 8 HG SER 8 -1.314 -14.259 0.350 35 H SER 9 H SER 9 -3.384 -11.001 -1.639 36 HA SER 9 HA SER 9 -5.724 -10.896 0.108 37 HB2 SER 9 1HB SER 9 -3.906 -10.501 1.652 38 HB3 SER 9 2HB SER 9 -3.188 -9.309 0.568 39 HG SER 9 HG SER 9 -4.944 -8.880 2.472 40 H THR 10 H THR 10 -7.158 -9.310 -0.408 41 HA THR 10 HA THR 10 -6.361 -7.258 -2.339 42 HB THR 10 HB THR 10 -8.497 -7.677 -3.621 43 HG1 THR 10 HG1 THR 10 -9.495 -9.039 -2.048 44 HG21 THR 10 3HG2 THR 10 -7.559 -9.645 -4.866 45 HG22 THR 10 1HG2 THR 10 -6.325 -9.771 -3.613 46 HG23 THR 10 2HG2 THR 10 -6.419 -8.323 -4.615 47 H LYS 11 H LYS 11 -6.882 -5.390 -1.427 48 HA LYS 11 HA LYS 11 -9.374 -5.232 0.138 49 HB2 LYS 11 1HB LYS 11 -6.974 -4.795 1.173 50 HB3 LYS 11 2HB LYS 11 -7.205 -3.206 0.454 51 HG2 LYS 11 1HG LYS 11 -8.040 -2.856 2.551 52 HG3 LYS 11 2HG LYS 11 -9.510 -3.317 1.690 53 HD2 LYS 11 1HD LYS 11 -9.653 -4.640 3.571 54 HD3 LYS 11 2HD LYS 11 -8.843 -5.731 2.444 55 HE2 LYS 11 1HE LYS 11 -6.765 -5.430 3.468 56 HE3 LYS 11 2HE LYS 11 -7.275 -3.950 4.279 57 HZ1 LYS 11 3HZ LYS 11 -7.758 -6.738 5.022 58 HZ2 LYS 11 1HZ LYS 11 -8.959 -5.606 5.396 59 HZ3 LYS 11 2HZ LYS 11 -7.392 -5.408 6.000 60 H SER 12 H SER 12 -10.695 -3.403 -0.104 61 HA SER 12 HA SER 12 -11.328 -2.508 -2.550 62 HB2 SER 12 1HB SER 12 -11.560 -1.236 0.139 63 HB3 SER 12 2HB SER 12 -11.946 -0.255 -1.275 64 HG SER 12 HG SER 12 -13.129 -2.709 -0.492 65 H HIS 13 H HIS 13 -9.030 -0.833 -0.407 66 HA HIS 13 HA HIS 13 -7.882 0.447 -2.800 67 HB2 HIS 13 1HB HIS 13 -7.798 1.716 -0.074 68 HB3 HIS 13 2HB HIS 13 -7.557 2.470 -1.647 69 HD1 HIS 13 HD1 HIS 13 -9.607 3.345 -2.854 70 HD2 HIS 13 HD2 HIS 13 -10.526 1.221 0.596 71 HE1 HIS 13 HE1 HIS 13 -12.057 3.745 -2.451 72 H GLN 14 H GLN 14 -5.816 -0.015 -3.157 73 HA GLN 14 HA GLN 14 -4.204 -1.028 -0.909 74 HB2 GLN 14 1HB GLN 14 -4.842 -2.614 -2.852 75 HB3 GLN 14 2HB GLN 14 -3.660 -1.705 -3.785 76 HG2 GLN 14 1HG GLN 14 -2.350 -3.400 -3.031 77 HG3 GLN 14 2HG GLN 14 -2.114 -2.234 -1.730 78 HE21 GLN 14 1HE2 GLN 14 -1.471 -4.361 -0.715 79 HE22 GLN 14 2HE2 GLN 14 -2.712 -5.226 0.119 80 H CYS 15 H CYS 15 -2.161 -0.239 -0.616 81 HA CYS 15 HA CYS 15 -1.582 2.309 -1.797 82 HB2 CYS 15 1HB CYS 15 -1.086 1.676 0.593 83 HB3 CYS 15 2HB CYS 15 0.212 0.655 -0.015 84 H HIS 16 H HIS 16 0.604 2.803 -2.692 85 HA HIS 16 HA HIS 16 1.496 0.620 -4.460 86 HB2 HIS 16 1HB HIS 16 0.361 2.571 -5.577 87 HB3 HIS 16 2HB HIS 16 1.693 3.582 -5.026 88 HD1 HIS 16 HD1 HIS 16 1.414 0.294 -6.940 89 HD2 HIS 16 HD2 HIS 16 3.525 3.872 -6.977 90 HE1 HIS 16 HE1 HIS 16 2.954 0.145 -8.923 91 H GLU 17 H GLU 17 2.401 2.892 -2.065 92 HA GLU 17 HA GLU 17 5.202 2.957 -2.679 93 HB2 GLU 17 1HB GLU 17 3.964 3.610 -0.011 94 HB3 GLU 17 2HB GLU 17 5.458 4.234 -0.698 95 HG2 GLU 17 1HG GLU 17 2.709 4.799 -1.784 96 HG3 GLU 17 2HG GLU 17 3.606 5.865 -0.703 97 H CYS 18 H CYS 18 3.148 1.184 -0.412 98 HA CYS 18 HA CYS 18 5.433 -0.591 0.148 99 HB2 CYS 18 1HB CYS 18 4.410 -1.029 2.358 100 HB3 CYS 18 2HB CYS 18 4.852 0.662 2.150 101 H GLY 19 H GLY 19 1.957 -0.343 -0.380 102 HA2 GLY 19 1HA GLY 19 0.801 -1.940 -1.733 103 HA3 GLY 19 2HA GLY 19 1.973 -3.154 -1.242 104 H ARG 20 H ARG 20 0.407 -0.951 0.991 105 HA ARG 20 HA ARG 20 -0.557 -3.170 2.549 106 HB2 ARG 20 1HB ARG 20 -0.410 -0.218 2.878 107 HB3 ARG 20 2HB ARG 20 -1.630 -1.074 3.812 108 HG2 ARG 20 1HG ARG 20 0.437 -2.625 4.391 109 HG3 ARG 20 2HG ARG 20 1.324 -1.144 4.025 110 HD2 ARG 20 1HD ARG 20 0.934 -0.912 6.286 111 HD3 ARG 20 2HD ARG 20 -0.428 -0.031 5.595 112 HE ARG 20 HE ARG 20 -1.435 -2.505 5.897 113 HH11 ARG 20 1HH1 ARG 20 0.304 -0.399 8.056 114 HH12 ARG 20 2HH1 ARG 20 -0.465 -1.011 9.483 115 HH21 ARG 20 1HH2 ARG 20 -2.454 -3.320 7.768 116 HH22 ARG 20 2HH2 ARG 20 -2.033 -2.673 9.318 117 H GLY 21 H GLY 21 -2.887 -2.868 3.500 118 HA2 GLY 21 1HA GLY 21 -4.736 -2.225 1.292 119 HA3 GLY 21 2HA GLY 21 -4.869 -3.744 2.166 120 H PHE 22 H PHE 22 -6.415 -1.002 1.848 121 HA PHE 22 HA PHE 22 -7.233 -0.934 4.671 122 HB2 PHE 22 1HB PHE 22 -7.039 1.516 2.912 123 HB3 PHE 22 2HB PHE 22 -7.433 1.466 4.627 124 HD1 PHE 22 HD2 PHE 22 -4.734 0.953 2.164 125 HD2 PHE 22 HD1 PHE 22 -5.743 1.433 6.271 126 HE1 PHE 22 HE2 PHE 22 -2.352 1.232 2.714 127 HE2 PHE 22 HE1 PHE 22 -3.363 1.713 6.827 128 HZ PHE 22 HZ PHE 22 -1.663 1.611 5.048 129 H THR 23 H THR 23 -9.354 -1.157 4.975 130 HA THR 23 HA THR 23 -11.107 -1.728 2.855 131 HB THR 23 HB THR 23 -12.918 -1.570 4.585 132 HG1 THR 23 HG1 THR 23 -10.787 -0.451 6.003 133 HG21 THR 23 3HG2 THR 23 -11.761 -3.345 6.123 134 HG22 THR 23 1HG2 THR 23 -10.459 -3.232 4.940 135 HG23 THR 23 2HG2 THR 23 -12.076 -3.715 4.428 136 H LEU 24 H LEU 24 -10.858 1.150 4.935 137 HA LEU 24 HA LEU 24 -12.766 2.564 3.247 138 HB2 LEU 24 1HB LEU 24 -11.422 3.188 5.856 139 HB3 LEU 24 2HB LEU 24 -12.295 4.423 4.951 140 HG LEU 24 HG LEU 24 -13.526 1.856 5.947 141 HD11 LEU 24 1HD1 LEU 24 -12.703 3.518 7.708 142 HD12 LEU 24 2HD1 LEU 24 -14.391 3.012 7.783 143 HD13 LEU 24 3HD1 LEU 24 -13.972 4.586 7.106 144 HD21 LEU 24 3HD2 LEU 24 -14.409 3.988 4.187 145 HD22 LEU 24 1HD2 LEU 24 -15.482 3.769 5.569 146 HD23 LEU 24 2HD2 LEU 24 -15.130 2.409 4.503 147 H LYS 25 H LYS 25 -12.241 4.068 1.780 148 HA LYS 25 HA LYS 25 -9.726 4.292 0.680 149 HB2 LYS 25 1HB LYS 25 -12.074 5.138 -0.136 150 HB3 LYS 25 2HB LYS 25 -11.572 6.649 0.611 151 HG2 LYS 25 1HG LYS 25 -9.885 5.218 -1.419 152 HG3 LYS 25 2HG LYS 25 -11.123 6.395 -1.865 153 HD2 LYS 25 1HD LYS 25 -9.979 8.041 -0.367 154 HD3 LYS 25 2HD LYS 25 -8.680 6.865 -0.161 155 HE2 LYS 25 1HE LYS 25 -8.006 7.036 -2.379 156 HE3 LYS 25 2HE LYS 25 -9.553 7.704 -2.899 157 HZ1 LYS 25 3HZ LYS 25 -8.827 9.755 -2.534 158 HZ2 LYS 25 1HZ LYS 25 -7.277 9.115 -2.308 159 HZ3 LYS 25 2HZ LYS 25 -8.286 9.379 -0.976 160 H SER 26 H SER 26 -11.257 6.469 3.037 161 HA SER 26 HA SER 26 -9.323 8.407 3.253 162 HB2 SER 26 1HB SER 26 -10.088 8.651 5.643 163 HB3 SER 26 2HB SER 26 -11.390 8.644 4.454 164 HG SER 26 HG SER 26 -11.673 7.274 6.377 165 H HIS 27 H HIS 27 -9.501 5.393 5.145 166 HA HIS 27 HA HIS 27 -7.341 5.578 6.755 167 HB2 HIS 27 1HB HIS 27 -8.299 3.208 5.156 168 HB3 HIS 27 2HB HIS 27 -7.008 3.079 6.346 169 HD1 HIS 27 HD1 HIS 27 -9.779 1.620 6.589 170 HD2 HIS 27 HD2 HIS 27 -8.751 5.181 8.467 171 HE1 HIS 27 HE1 HIS 27 -11.299 1.791 8.585 172 H LEU 28 H LEU 28 -7.090 4.107 3.512 173 HA LEU 28 HA LEU 28 -4.324 3.989 3.395 174 HB2 LEU 28 1HB LEU 28 -5.642 2.822 1.790 175 HB3 LEU 28 2HB LEU 28 -6.368 4.319 1.212 176 HG LEU 28 HG LEU 28 -4.090 4.981 0.376 177 HD11 LEU 28 1HD1 LEU 28 -3.264 2.145 0.407 178 HD12 LEU 28 2HD1 LEU 28 -3.121 3.030 1.925 179 HD13 LEU 28 3HD1 LEU 28 -2.293 3.615 0.483 180 HD21 LEU 28 3HD2 LEU 28 -4.775 2.442 -0.984 181 HD22 LEU 28 1HD2 LEU 28 -4.531 4.057 -1.648 182 HD23 LEU 28 2HD2 LEU 28 -6.051 3.653 -0.849 183 H ASN 29 H ASN 29 -6.489 6.602 2.366 184 HA ASN 29 HA ASN 29 -4.638 8.299 1.198 185 HB2 ASN 29 1HB ASN 29 -7.074 8.678 1.151 186 HB3 ASN 29 2HB ASN 29 -7.040 9.082 2.866 187 HD21 ASN 29 1HD2 ASN 29 -7.354 11.173 3.072 188 HD22 ASN 29 2HD2 ASN 29 -6.589 12.413 2.144 189 H GLN 30 H GLN 30 -5.647 8.169 4.608 190 HA GLN 30 HA GLN 30 -3.772 10.166 5.426 191 HB2 GLN 30 1HB GLN 30 -5.234 8.150 7.137 192 HB3 GLN 30 2HB GLN 30 -4.476 9.639 7.687 193 HG2 GLN 30 1HG GLN 30 -6.078 10.929 6.344 194 HG3 GLN 30 2HG GLN 30 -6.858 9.424 5.860 195 HE21 GLN 30 1HE2 GLN 30 -7.776 8.099 7.571 196 HE22 GLN 30 2HE2 GLN 30 -8.427 8.871 8.972 197 H HIS 31 H HIS 31 -3.395 6.994 4.517 198 HA HIS 31 HA HIS 31 -1.240 6.392 6.381 199 HB2 HIS 31 1HB HIS 31 -2.380 4.431 5.999 200 HB3 HIS 31 2HB HIS 31 -2.770 4.856 4.335 201 HD1 HIS 31 HD1 HIS 31 0.053 3.492 6.428 202 HD2 HIS 31 HD2 HIS 31 -1.021 3.898 2.435 203 HE1 HIS 31 HE1 HIS 31 1.735 2.137 5.139 204 H GLN 32 H GLN 32 -1.727 7.270 3.019 205 HA GLN 32 HA GLN 32 0.871 6.755 2.080 206 HB2 GLN 32 1HB GLN 32 -1.404 8.462 1.178 207 HB3 GLN 32 2HB GLN 32 0.174 8.722 0.447 208 HG2 GLN 32 1HG GLN 32 0.254 6.396 -0.252 209 HG3 GLN 32 2HG GLN 32 -1.305 6.102 0.516 210 HE21 GLN 32 1HE2 GLN 32 -0.341 5.940 -2.313 211 HE22 GLN 32 2HE2 GLN 32 -1.476 6.879 -3.216 212 H ARG 33 H ARG 33 -0.198 9.003 4.331 213 HA ARG 33 HA ARG 33 1.461 11.215 3.767 214 HB2 ARG 33 1HB ARG 33 0.583 10.357 6.521 215 HB3 ARG 33 2HB ARG 33 0.938 11.985 5.958 216 HG2 ARG 33 1HG ARG 33 -1.469 10.293 5.445 217 HG3 ARG 33 2HG ARG 33 -1.370 11.952 6.039 218 HD2 ARG 33 1HD ARG 33 -0.593 11.109 3.252 219 HD3 ARG 33 2HD ARG 33 -2.187 11.727 3.684 220 HE ARG 33 HE ARG 33 0.260 13.241 3.424 221 HH11 ARG 33 1HH1 ARG 33 -2.980 13.151 4.694 222 HH12 ARG 33 2HH1 ARG 33 -3.126 14.874 4.801 223 HH21 ARG 33 1HH2 ARG 33 0.081 15.511 3.560 224 HH22 ARG 33 2HH2 ARG 33 -1.384 16.215 4.155 225 H ILE 34 H ILE 34 2.182 8.093 4.877 226 HA ILE 34 HA ILE 34 4.560 8.817 6.352 227 HB ILE 34 HB ILE 34 4.869 6.533 6.786 228 HG12 ILE 34 1HG1 ILE 34 3.082 6.008 4.404 229 HG13 ILE 34 2HG1 ILE 34 4.802 5.656 4.537 230 HG21 ILE 34 1HG2 ILE 34 2.159 5.878 6.840 231 HG22 ILE 34 2HG2 ILE 34 3.100 6.632 8.126 232 HG23 ILE 34 3HG2 ILE 34 2.214 7.635 6.978 233 HD11 ILE 34 3HD1 ILE 34 3.936 3.588 4.903 234 HD12 ILE 34 1HD1 ILE 34 3.994 4.184 6.562 235 HD13 ILE 34 2HD1 ILE 34 2.474 4.210 5.667 236 H HIS 35 H HIS 35 3.718 7.902 3.106 237 HA HIS 35 HA HIS 35 6.509 7.484 2.366 238 HB2 HIS 35 1HB HIS 35 4.106 7.399 0.541 239 HB3 HIS 35 2HB HIS 35 5.697 6.695 0.264 240 HD1 HIS 35 HD1 HIS 35 6.302 4.778 2.225 241 HD2 HIS 35 HD2 HIS 35 2.314 5.563 1.366 242 HE1 HIS 35 HE1 HIS 35 5.028 2.776 3.058 243 H THR 36 H THR 36 3.919 9.804 1.981 244 HA THR 36 HA THR 36 5.172 11.370 -0.036 245 HB THR 36 HB THR 36 2.678 11.351 0.729 246 HG1 THR 36 HG1 THR 36 4.268 13.415 -0.263 247 HG21 THR 36 3HG2 THR 36 2.085 13.137 2.264 248 HG22 THR 36 1HG2 THR 36 3.786 13.540 2.491 249 HG23 THR 36 2HG2 THR 36 3.163 11.994 3.066 250 H GLY 37 H GLY 37 6.583 13.030 0.105 251 HA2 GLY 37 1HA GLY 37 7.027 14.806 2.127 252 HA3 GLY 37 2HA GLY 37 7.986 13.407 2.587 253 H GLU 38 H GLU 38 9.604 15.294 2.357 254 HA GLU 38 HA GLU 38 10.374 16.069 -0.276 255 HB2 GLU 38 1HB GLU 38 11.889 16.203 2.337 256 HB3 GLU 38 2HB GLU 38 12.403 16.965 0.839 257 HG2 GLU 38 1HG GLU 38 9.993 18.043 0.989 258 HG3 GLU 38 2HG GLU 38 10.228 17.717 2.705 259 H LYS 39 H LYS 39 11.337 14.827 -1.724 260 HA LYS 39 HA LYS 39 13.512 13.073 -0.934 261 HB2 LYS 39 1HB LYS 39 11.149 11.873 -0.948 262 HB3 LYS 39 2HB LYS 39 11.436 11.830 -2.683 263 HG2 LYS 39 1HG LYS 39 13.379 10.515 -2.428 264 HG3 LYS 39 2HG LYS 39 13.428 10.796 -0.686 265 HD2 LYS 39 1HD LYS 39 12.595 8.577 -1.083 266 HD3 LYS 39 2HD LYS 39 11.267 9.577 -0.490 267 HE2 LYS 39 1HE LYS 39 10.367 8.338 -2.276 268 HE3 LYS 39 2HE LYS 39 10.658 9.950 -2.926 269 HZ1 LYS 39 3HZ LYS 39 12.840 9.030 -3.748 270 HZ2 LYS 39 1HZ LYS 39 11.454 8.453 -4.527 271 HZ3 LYS 39 2HZ LYS 39 12.242 7.491 -3.381 272 HA PRO 40 HA PRO 40 15.115 14.576 -4.753 273 HB2 PRO 40 1HB PRO 40 17.105 12.762 -5.101 274 HB3 PRO 40 2HB PRO 40 17.188 14.062 -3.907 275 HG2 PRO 40 1HG PRO 40 16.463 11.183 -3.525 276 HG3 PRO 40 2HG PRO 40 17.495 12.219 -2.522 277 HD2 PRO 40 1HD PRO 40 14.925 11.662 -1.878 278 HD3 PRO 40 2HD PRO 40 15.697 13.209 -1.473 279 H SER 41 H SER 41 15.140 14.109 -6.961 280 HA SER 41 HA SER 41 14.297 13.201 -8.874 281 HB2 SER 41 1HB SER 41 16.184 11.643 -8.418 282 HB3 SER 41 2HB SER 41 15.068 10.589 -7.551 283 HG SER 41 HG SER 41 14.353 11.343 -10.133 284 H GLY 42 H GLY 42 12.345 13.788 -6.974 285 HA2 GLY 42 1HA GLY 42 10.551 11.551 -6.688 286 HA3 GLY 42 2HA GLY 42 10.220 13.219 -6.245 287 HA PRO 43 HA PRO 43 7.820 13.912 -9.845 288 HB2 PRO 43 1HB PRO 43 8.794 16.198 -10.940 289 HB3 PRO 43 2HB PRO 43 7.878 16.171 -9.428 290 HG2 PRO 43 1HG PRO 43 10.839 16.305 -9.847 291 HG3 PRO 43 2HG PRO 43 9.829 17.207 -8.702 292 HD2 PRO 43 1HD PRO 43 11.285 15.044 -7.970 293 HD3 PRO 43 2HD PRO 43 9.733 15.452 -7.211 294 H SER 44 H SER 44 7.724 13.909 -12.169 295 HA SER 44 HA SER 44 10.197 13.492 -13.635 296 HB2 SER 44 1HB SER 44 9.685 11.242 -12.802 297 HB3 SER 44 2HB SER 44 8.062 11.349 -13.484 298 HG SER 44 HG SER 44 8.874 11.191 -15.490 299 H SER 45 H SER 45 10.047 14.083 -15.739 300 HA SER 45 HA SER 45 8.181 15.810 -16.666 301 HB2 SER 45 1HB SER 45 10.222 15.442 -17.897 302 HB3 SER 45 2HB SER 45 9.756 13.783 -18.268 303 HG SER 45 HG SER 45 8.544 14.480 -19.845 304 H GLY 46 H GLY 46 8.145 12.303 -17.321 305 HA2 GLY 46 1HA GLY 46 6.452 11.018 -18.272 306 HA3 GLY 46 2HA GLY 46 5.596 11.645 -16.872 Start of MODEL 3 1 H1 GLY 1 H GLY 1 9.856 -15.433 2.290 2 HA2 GLY 1 1HA GLY 1 8.533 -16.827 3.751 3 HA3 GLY 1 2HA GLY 1 10.027 -17.494 4.390 4 H SER 2 H SER 2 7.815 -14.802 4.465 5 HA SER 2 HA SER 2 9.090 -13.906 6.961 6 HB2 SER 2 1HB SER 2 8.016 -12.179 4.723 7 HB3 SER 2 2HB SER 2 8.404 -11.564 6.329 8 HG SER 2 HG SER 2 10.550 -12.225 5.999 9 H SER 3 H SER 3 7.623 -12.716 8.402 10 HA SER 3 HA SER 3 5.134 -14.091 8.658 11 HB2 SER 3 1HB SER 3 6.172 -11.701 10.201 12 HB3 SER 3 2HB SER 3 4.824 -12.734 10.675 13 HG SER 3 HG SER 3 6.347 -14.484 10.732 14 H GLY 4 H GLY 4 3.035 -13.018 8.891 15 HA2 GLY 4 1HA GLY 4 2.771 -10.477 7.459 16 HA3 GLY 4 2HA GLY 4 1.939 -11.877 6.798 17 H SER 5 H SER 5 -0.044 -10.725 7.091 18 HA SER 5 HA SER 5 -1.132 -11.107 9.769 19 HB2 SER 5 1HB SER 5 -0.321 -8.726 9.603 20 HB3 SER 5 2HB SER 5 -1.499 -8.481 8.314 21 HG SER 5 HG SER 5 -2.305 -7.862 10.374 22 H SER 6 H SER 6 -2.709 -12.509 9.334 23 HA SER 6 HA SER 6 -4.330 -12.150 6.920 24 HB2 SER 6 1HB SER 6 -4.275 -14.481 8.851 25 HB3 SER 6 2HB SER 6 -5.102 -14.430 7.294 26 HG SER 6 HG SER 6 -2.997 -14.116 6.343 27 H GLY 7 H GLY 7 -5.669 -10.456 7.545 28 HA2 GLY 7 1HA GLY 7 -7.733 -11.223 9.497 29 HA3 GLY 7 2HA GLY 7 -6.962 -9.650 9.633 30 H SER 8 H SER 8 -6.791 -8.953 6.940 31 HA SER 8 HA SER 8 -9.624 -8.463 6.369 32 HB2 SER 8 1HB SER 8 -7.108 -7.045 5.474 33 HB3 SER 8 2HB SER 8 -8.713 -6.658 4.855 34 HG SER 8 HG SER 8 -8.354 -6.737 7.624 35 H SER 9 H SER 9 -10.203 -10.333 5.293 36 HA SER 9 HA SER 9 -8.691 -11.516 3.218 37 HB2 SER 9 1HB SER 9 -11.674 -11.713 3.696 38 HB3 SER 9 2HB SER 9 -10.689 -12.831 2.752 39 HG SER 9 HG SER 9 -10.798 -12.458 5.532 40 H THR 10 H THR 10 -11.754 -9.698 2.998 41 HA THR 10 HA THR 10 -11.204 -9.148 0.185 42 HB THR 10 HB THR 10 -13.494 -8.242 0.111 43 HG1 THR 10 HG1 THR 10 -14.441 -7.716 1.921 44 HG21 THR 10 3HG2 THR 10 -14.576 -10.505 1.066 45 HG22 THR 10 1HG2 THR 10 -12.883 -10.994 1.013 46 HG23 THR 10 2HG2 THR 10 -13.686 -10.433 -0.454 47 H LYS 11 H LYS 11 -9.547 -7.620 0.331 48 HA LYS 11 HA LYS 11 -9.835 -5.239 1.908 49 HB2 LYS 11 1HB LYS 11 -7.690 -4.717 1.258 50 HB3 LYS 11 2HB LYS 11 -7.668 -6.463 1.050 51 HG2 LYS 11 1HG LYS 11 -8.457 -5.808 -1.393 52 HG3 LYS 11 2HG LYS 11 -7.625 -4.306 -0.981 53 HD2 LYS 11 1HD LYS 11 -6.336 -6.990 -0.580 54 HD3 LYS 11 2HD LYS 11 -6.263 -6.147 -2.129 55 HE2 LYS 11 1HE LYS 11 -4.347 -5.352 -1.184 56 HE3 LYS 11 2HE LYS 11 -5.483 -4.144 -0.586 57 HZ1 LYS 11 3HZ LYS 11 -3.965 -5.051 1.130 58 HZ2 LYS 11 1HZ LYS 11 -4.693 -6.566 0.936 59 HZ3 LYS 11 2HZ LYS 11 -5.602 -5.257 1.502 60 H SER 12 H SER 12 -9.497 -3.058 0.766 61 HA SER 12 HA SER 12 -11.286 -2.924 -1.574 62 HB2 SER 12 1HB SER 12 -12.124 -2.004 0.702 63 HB3 SER 12 2HB SER 12 -11.003 -0.675 0.405 64 HG SER 12 HG SER 12 -12.163 -0.668 -1.769 65 H HIS 13 H HIS 13 -9.047 -0.731 0.130 66 HA HIS 13 HA HIS 13 -7.935 0.021 -2.487 67 HB2 HIS 13 1HB HIS 13 -7.604 1.556 0.088 68 HB3 HIS 13 2HB HIS 13 -7.340 2.127 -1.557 69 HD1 HIS 13 HD1 HIS 13 -9.319 3.103 -2.779 70 HD2 HIS 13 HD2 HIS 13 -10.370 1.287 0.807 71 HE1 HIS 13 HE1 HIS 13 -11.726 3.721 -2.392 72 H GLN 14 H GLN 14 -5.715 0.075 -2.818 73 HA GLN 14 HA GLN 14 -4.061 -1.142 -0.711 74 HB2 GLN 14 1HB GLN 14 -4.492 -2.878 -2.317 75 HB3 GLN 14 2HB GLN 14 -4.091 -1.810 -3.655 76 HG2 GLN 14 1HG GLN 14 -1.765 -1.675 -2.665 77 HG3 GLN 14 2HG GLN 14 -2.242 -3.015 -1.623 78 HE21 GLN 14 1HE2 GLN 14 -0.925 -4.556 -2.440 79 HE22 GLN 14 2HE2 GLN 14 -1.023 -5.157 -4.057 80 H CYS 15 H CYS 15 -2.067 -0.278 -0.409 81 HA CYS 15 HA CYS 15 -1.541 2.284 -1.580 82 HB2 CYS 15 1HB CYS 15 -1.013 1.705 0.792 83 HB3 CYS 15 2HB CYS 15 0.250 0.627 0.207 84 H HIS 16 H HIS 16 0.355 2.885 -2.747 85 HA HIS 16 HA HIS 16 1.374 0.708 -4.439 86 HB2 HIS 16 1HB HIS 16 0.155 2.571 -5.565 87 HB3 HIS 16 2HB HIS 16 1.397 3.682 -4.994 88 HD1 HIS 16 HD1 HIS 16 2.006 4.243 -7.465 89 HD2 HIS 16 HD2 HIS 16 2.606 0.273 -6.396 90 HE1 HIS 16 HE1 HIS 16 3.416 3.258 -9.300 91 H GLU 17 H GLU 17 2.271 3.030 -2.084 92 HA GLU 17 HA GLU 17 5.039 3.221 -2.771 93 HB2 GLU 17 1HB GLU 17 3.846 3.732 -0.050 94 HB3 GLU 17 2HB GLU 17 5.305 4.429 -0.739 95 HG2 GLU 17 1HG GLU 17 2.625 4.914 -1.978 96 HG3 GLU 17 2HG GLU 17 3.193 5.875 -0.613 97 H CYS 18 H CYS 18 3.187 1.339 -0.403 98 HA CYS 18 HA CYS 18 5.576 -0.336 0.016 99 HB2 CYS 18 1HB CYS 18 4.603 -0.925 2.214 100 HB3 CYS 18 2HB CYS 18 4.927 0.799 2.065 101 H GLY 19 H GLY 19 2.076 -0.321 -0.443 102 HA2 GLY 19 1HA GLY 19 1.117 -1.978 -1.937 103 HA3 GLY 19 2HA GLY 19 2.278 -3.136 -1.305 104 H ARG 20 H ARG 20 0.888 -1.082 1.036 105 HA ARG 20 HA ARG 20 -0.344 -3.267 2.381 106 HB2 ARG 20 1HB ARG 20 -0.051 -0.344 2.863 107 HB3 ARG 20 2HB ARG 20 -1.329 -1.186 3.728 108 HG2 ARG 20 1HG ARG 20 0.618 -2.863 4.295 109 HG3 ARG 20 2HG ARG 20 1.619 -1.447 3.970 110 HD2 ARG 20 1HD ARG 20 0.469 -0.176 5.648 111 HD3 ARG 20 2HD ARG 20 -0.713 -1.464 5.878 112 HE ARG 20 HE ARG 20 0.752 -2.467 7.304 113 HH11 ARG 20 1HH1 ARG 20 2.530 -0.303 5.235 114 HH12 ARG 20 2HH1 ARG 20 4.037 -0.551 6.053 115 HH21 ARG 20 1HH2 ARG 20 2.731 -2.801 8.389 116 HH22 ARG 20 2HH2 ARG 20 4.151 -1.972 7.846 117 H GLY 21 H GLY 21 -2.694 -2.626 3.353 118 HA2 GLY 21 1HA GLY 21 -4.445 -1.742 1.180 119 HA3 GLY 21 2HA GLY 21 -4.652 -3.385 1.769 120 H PHE 22 H PHE 22 -6.430 -0.980 1.825 121 HA PHE 22 HA PHE 22 -7.122 -1.176 4.663 122 HB2 PHE 22 1HB PHE 22 -7.005 1.444 3.154 123 HB3 PHE 22 2HB PHE 22 -7.539 1.229 4.818 124 HD1 PHE 22 HD2 PHE 22 -4.609 0.943 2.577 125 HD2 PHE 22 HD1 PHE 22 -6.005 1.222 6.588 126 HE1 PHE 22 HE2 PHE 22 -2.298 1.270 3.355 127 HE2 PHE 22 HE1 PHE 22 -3.697 1.551 7.373 128 HZ PHE 22 HZ PHE 22 -1.839 1.574 5.756 129 H THR 23 H THR 23 -9.348 -0.519 5.116 130 HA THR 23 HA THR 23 -11.118 -1.440 3.027 131 HB THR 23 HB THR 23 -12.147 -0.350 5.613 132 HG1 THR 23 HG1 THR 23 -10.402 -1.604 6.290 133 HG21 THR 23 3HG2 THR 23 -12.873 -2.915 4.225 134 HG22 THR 23 1HG2 THR 23 -13.545 -1.367 3.714 135 HG23 THR 23 2HG2 THR 23 -13.836 -1.958 5.350 136 H LEU 24 H LEU 24 -11.146 1.443 5.135 137 HA LEU 24 HA LEU 24 -12.922 2.849 3.380 138 HB2 LEU 24 1HB LEU 24 -11.371 3.640 5.828 139 HB3 LEU 24 2HB LEU 24 -12.345 4.793 4.918 140 HG LEU 24 HG LEU 24 -13.286 3.569 7.054 141 HD11 LEU 24 1HD1 LEU 24 -15.461 4.068 6.312 142 HD12 LEU 24 2HD1 LEU 24 -15.040 3.781 4.624 143 HD13 LEU 24 3HD1 LEU 24 -14.406 5.197 5.463 144 HD21 LEU 24 3HD2 LEU 24 -14.709 1.633 6.284 145 HD22 LEU 24 1HD2 LEU 24 -12.979 1.311 6.412 146 HD23 LEU 24 2HD2 LEU 24 -13.710 1.586 4.830 147 H LYS 25 H LYS 25 -12.485 4.534 2.001 148 HA LYS 25 HA LYS 25 -10.031 4.531 0.646 149 HB2 LYS 25 1HB LYS 25 -12.013 5.258 -0.492 150 HB3 LYS 25 2HB LYS 25 -12.284 6.540 0.681 151 HG2 LYS 25 1HG LYS 25 -11.432 7.580 -1.251 152 HG3 LYS 25 2HG LYS 25 -10.103 7.545 -0.089 153 HD2 LYS 25 1HD LYS 25 -9.504 5.298 -1.277 154 HD3 LYS 25 2HD LYS 25 -10.483 5.954 -2.591 155 HE2 LYS 25 1HE LYS 25 -8.448 6.783 -3.197 156 HE3 LYS 25 2HE LYS 25 -8.987 8.092 -2.146 157 HZ1 LYS 25 3HZ LYS 25 -7.745 7.047 -0.324 158 HZ2 LYS 25 1HZ LYS 25 -6.738 7.483 -1.612 159 HZ3 LYS 25 2HZ LYS 25 -7.174 5.865 -1.391 160 H SER 26 H SER 26 -11.300 6.650 3.169 161 HA SER 26 HA SER 26 -9.252 8.576 3.103 162 HB2 SER 26 1HB SER 26 -11.138 7.693 5.288 163 HB3 SER 26 2HB SER 26 -9.981 9.005 5.513 164 HG SER 26 HG SER 26 -11.801 8.965 3.350 165 H HIS 27 H HIS 27 -9.596 5.570 4.939 166 HA HIS 27 HA HIS 27 -7.474 5.728 6.665 167 HB2 HIS 27 1HB HIS 27 -8.453 3.329 5.107 168 HB3 HIS 27 2HB HIS 27 -7.317 3.231 6.449 169 HD1 HIS 27 HD1 HIS 27 -9.585 1.652 7.117 170 HD2 HIS 27 HD2 HIS 27 -9.777 5.781 7.541 171 HE1 HIS 27 HE1 HIS 27 -11.464 2.075 8.733 172 H LEU 28 H LEU 28 -7.261 4.100 3.495 173 HA LEU 28 HA LEU 28 -4.512 3.819 3.419 174 HB2 LEU 28 1HB LEU 28 -5.664 2.643 1.793 175 HB3 LEU 28 2HB LEU 28 -6.613 4.047 1.308 176 HG LEU 28 HG LEU 28 -4.486 4.991 0.322 177 HD11 LEU 28 1HD1 LEU 28 -2.968 3.500 1.612 178 HD12 LEU 28 2HD1 LEU 28 -2.660 3.510 -0.124 179 HD13 LEU 28 3HD1 LEU 28 -3.514 2.154 0.611 180 HD21 LEU 28 3HD2 LEU 28 -5.272 2.381 -0.936 181 HD22 LEU 28 1HD2 LEU 28 -4.807 3.890 -1.720 182 HD23 LEU 28 2HD2 LEU 28 -6.365 3.766 -0.901 183 H ASN 29 H ASN 29 -6.473 6.480 2.100 184 HA ASN 29 HA ASN 29 -4.489 8.019 0.975 185 HB2 ASN 29 1HB ASN 29 -6.952 8.481 0.893 186 HB3 ASN 29 2HB ASN 29 -6.838 9.114 2.533 187 HD21 ASN 29 1HD2 ASN 29 -7.821 10.794 0.788 188 HD22 ASN 29 2HD2 ASN 29 -6.675 12.002 0.324 189 H GLN 30 H GLN 30 -5.616 8.096 4.347 190 HA GLN 30 HA GLN 30 -3.784 10.080 5.194 191 HB2 GLN 30 1HB GLN 30 -5.540 8.094 6.579 192 HB3 GLN 30 2HB GLN 30 -4.319 8.953 7.509 193 HG2 GLN 30 1HG GLN 30 -6.220 10.463 5.772 194 HG3 GLN 30 2HG GLN 30 -6.723 9.894 7.363 195 HE21 GLN 30 1HE2 GLN 30 -5.774 10.769 9.200 196 HE22 GLN 30 2HE2 GLN 30 -4.869 12.240 9.157 197 H HIS 31 H HIS 31 -3.604 6.601 4.920 198 HA HIS 31 HA HIS 31 -1.269 6.254 6.503 199 HB2 HIS 31 1HB HIS 31 -2.362 4.250 6.244 200 HB3 HIS 31 2HB HIS 31 -2.814 4.588 4.576 201 HD1 HIS 31 HD1 HIS 31 -0.022 3.209 6.654 202 HD2 HIS 31 HD2 HIS 31 -0.974 3.761 2.648 203 HE1 HIS 31 HE1 HIS 31 1.682 1.880 5.369 204 H GLN 32 H GLN 32 -1.845 6.907 3.097 205 HA GLN 32 HA GLN 32 0.725 6.408 2.113 206 HB2 GLN 32 1HB GLN 32 -1.432 8.311 1.208 207 HB3 GLN 32 2HB GLN 32 0.073 8.095 0.324 208 HG2 GLN 32 1HG GLN 32 -0.517 5.608 0.295 209 HG3 GLN 32 2HG GLN 32 -2.134 6.122 0.776 210 HE21 GLN 32 1HE2 GLN 32 -2.933 5.275 -1.187 211 HE22 GLN 32 2HE2 GLN 32 -2.746 6.139 -2.672 212 H ARG 33 H ARG 33 -0.282 8.727 4.321 213 HA ARG 33 HA ARG 33 1.400 10.898 3.625 214 HB2 ARG 33 1HB ARG 33 0.148 10.081 6.248 215 HB3 ARG 33 2HB ARG 33 1.057 11.571 6.033 216 HG2 ARG 33 1HG ARG 33 -0.546 12.274 4.305 217 HG3 ARG 33 2HG ARG 33 -1.475 10.802 4.597 218 HD2 ARG 33 1HD ARG 33 -2.581 12.387 5.885 219 HD3 ARG 33 2HD ARG 33 -1.526 11.590 7.051 220 HE ARG 33 HE ARG 33 -0.353 13.922 5.858 221 HH11 ARG 33 1HH1 ARG 33 -2.430 12.752 8.396 222 HH12 ARG 33 2HH1 ARG 33 -2.157 14.117 9.427 223 HH21 ARG 33 1HH2 ARG 33 0.014 15.725 7.207 224 HH22 ARG 33 2HH2 ARG 33 -0.768 15.808 8.749 225 H ILE 34 H ILE 34 2.013 7.845 5.030 226 HA ILE 34 HA ILE 34 4.387 8.590 6.466 227 HB ILE 34 HB ILE 34 4.688 6.294 6.939 228 HG12 ILE 34 1HG1 ILE 34 2.737 5.700 4.703 229 HG13 ILE 34 2HG1 ILE 34 4.478 5.450 4.638 230 HG21 ILE 34 1HG2 ILE 34 1.979 5.713 7.111 231 HG22 ILE 34 2HG2 ILE 34 2.965 6.525 8.327 232 HG23 ILE 34 3HG2 ILE 34 2.057 7.474 7.150 233 HD11 ILE 34 3HD1 ILE 34 2.387 3.899 6.060 234 HD12 ILE 34 1HD1 ILE 34 3.770 3.341 5.120 235 HD13 ILE 34 2HD1 ILE 34 4.007 3.966 6.752 236 H HIS 35 H HIS 35 3.674 8.206 3.220 237 HA HIS 35 HA HIS 35 6.467 7.538 2.563 238 HB2 HIS 35 1HB HIS 35 4.086 7.378 0.710 239 HB3 HIS 35 2HB HIS 35 5.705 6.749 0.424 240 HD1 HIS 35 HD1 HIS 35 6.396 4.877 2.425 241 HD2 HIS 35 HD2 HIS 35 2.388 5.436 1.483 242 HE1 HIS 35 HE1 HIS 35 5.218 2.809 3.240 243 H THR 36 H THR 36 3.893 9.852 2.159 244 HA THR 36 HA THR 36 4.775 11.389 0.053 245 HB THR 36 HB THR 36 3.720 13.343 1.224 246 HG1 THR 36 HG1 THR 36 3.828 11.513 3.324 247 HG21 THR 36 3HG2 THR 36 2.131 12.315 -0.046 248 HG22 THR 36 1HG2 THR 36 1.446 11.984 1.544 249 HG23 THR 36 2HG2 THR 36 2.384 10.743 0.712 250 H GLY 37 H GLY 37 6.474 12.668 -0.331 251 HA2 GLY 37 1HA GLY 37 8.672 12.775 1.429 252 HA3 GLY 37 2HA GLY 37 8.476 13.747 -0.022 253 H GLU 38 H GLU 38 9.305 14.184 2.949 254 HA GLU 38 HA GLU 38 7.628 16.571 3.363 255 HB2 GLU 38 1HB GLU 38 7.725 14.563 5.093 256 HB3 GLU 38 2HB GLU 38 9.194 15.383 5.606 257 HG2 GLU 38 1HG GLU 38 6.383 16.431 5.619 258 HG3 GLU 38 2HG GLU 38 7.467 16.184 6.988 259 H LYS 39 H LYS 39 8.986 17.862 2.062 260 HA LYS 39 HA LYS 39 10.889 19.030 1.484 261 HB2 LYS 39 1HB LYS 39 11.561 20.572 3.251 262 HB3 LYS 39 2HB LYS 39 9.812 20.391 3.222 263 HG2 LYS 39 1HG LYS 39 9.759 19.252 5.216 264 HG3 LYS 39 2HG LYS 39 11.422 18.684 5.060 265 HD2 LYS 39 1HD LYS 39 12.313 20.721 5.746 266 HD3 LYS 39 2HD LYS 39 10.831 21.605 5.372 267 HE2 LYS 39 1HE LYS 39 10.871 21.486 7.710 268 HE3 LYS 39 2HE LYS 39 9.748 20.217 7.223 269 HZ1 LYS 39 3HZ LYS 39 12.577 19.867 8.052 270 HZ2 LYS 39 1HZ LYS 39 11.610 18.626 7.429 271 HZ3 LYS 39 2HZ LYS 39 11.200 19.363 8.895 272 HA PRO 40 HA PRO 40 13.799 15.775 3.320 273 HB2 PRO 40 1HB PRO 40 14.176 14.341 1.046 274 HB3 PRO 40 2HB PRO 40 12.892 13.981 2.207 275 HG2 PRO 40 1HG PRO 40 12.745 15.491 -0.374 276 HG3 PRO 40 2HG PRO 40 11.625 14.282 0.280 277 HD2 PRO 40 1HD PRO 40 11.143 16.942 0.425 278 HD3 PRO 40 2HD PRO 40 10.596 15.804 1.672 279 H SER 41 H SER 41 15.972 15.100 2.149 280 HA SER 41 HA SER 41 17.086 17.583 1.041 281 HB2 SER 41 1HB SER 41 18.104 16.777 3.139 282 HB3 SER 41 2HB SER 41 18.511 15.253 2.351 283 HG SER 41 HG SER 41 19.622 16.768 0.771 284 H GLY 42 H GLY 42 16.895 17.463 -1.131 285 HA2 GLY 42 1HA GLY 42 17.735 16.864 -3.224 286 HA3 GLY 42 2HA GLY 42 18.490 15.456 -2.491 287 HA PRO 43 HA PRO 43 13.841 14.379 -3.421 288 HB2 PRO 43 1HB PRO 43 12.641 15.985 -5.251 289 HB3 PRO 43 2HB PRO 43 12.565 16.288 -3.511 290 HG2 PRO 43 1HG PRO 43 14.340 17.533 -5.575 291 HG3 PRO 43 2HG PRO 43 13.472 18.303 -4.234 292 HD2 PRO 43 1HD PRO 43 16.113 17.718 -4.115 293 HD3 PRO 43 2HD PRO 43 15.063 17.686 -2.684 294 H SER 44 H SER 44 15.446 16.023 -6.152 295 HA SER 44 HA SER 44 15.735 15.347 -8.331 296 HB2 SER 44 1HB SER 44 17.537 14.212 -6.837 297 HB3 SER 44 2HB SER 44 16.639 12.729 -7.160 298 HG SER 44 HG SER 44 17.424 14.426 -9.268 299 H SER 45 H SER 45 13.092 15.018 -7.691 300 HA SER 45 HA SER 45 12.198 12.354 -8.284 301 HB2 SER 45 1HB SER 45 10.993 14.208 -6.904 302 HB3 SER 45 2HB SER 45 10.444 14.786 -8.477 303 HG SER 45 HG SER 45 9.732 12.515 -8.787 304 H GLY 46 H GLY 46 11.953 15.468 -10.014 305 HA2 GLY 46 1HA GLY 46 12.570 15.579 -12.360 306 HA3 GLY 46 2HA GLY 46 11.974 13.935 -12.536 Start of MODEL 4 1 H1 GLY 1 H GLY 1 18.621 -16.704 -7.449 2 HA2 GLY 1 1HA GLY 1 16.728 -15.205 -7.240 3 HA3 GLY 1 2HA GLY 1 16.099 -16.821 -7.523 4 H SER 2 H SER 2 15.702 -14.165 -5.679 5 HA SER 2 HA SER 2 14.450 -15.727 -3.527 6 HB2 SER 2 1HB SER 2 16.248 -13.322 -3.226 7 HB3 SER 2 2HB SER 2 15.125 -13.823 -1.962 8 HG SER 2 HG SER 2 16.588 -15.205 -1.395 9 H SER 3 H SER 3 12.513 -14.950 -2.771 10 HA SER 3 HA SER 3 11.530 -12.346 -3.466 11 HB2 SER 3 1HB SER 3 10.620 -14.771 -4.982 12 HB3 SER 3 2HB SER 3 9.492 -13.449 -4.682 13 HG SER 3 HG SER 3 11.965 -12.673 -5.619 14 H GLY 4 H GLY 4 9.346 -11.963 -2.619 15 HA2 GLY 4 1HA GLY 4 8.031 -13.896 -0.999 16 HA3 GLY 4 2HA GLY 4 9.023 -12.834 -0.010 17 H SER 5 H SER 5 6.168 -13.110 -1.953 18 HA SER 5 HA SER 5 5.363 -10.527 -2.344 19 HB2 SER 5 1HB SER 5 4.158 -12.807 -2.829 20 HB3 SER 5 2HB SER 5 3.364 -12.496 -1.285 21 HG SER 5 HG SER 5 3.462 -10.466 -3.219 22 H SER 6 H SER 6 4.813 -8.843 -1.116 23 HA SER 6 HA SER 6 5.128 -8.968 1.715 24 HB2 SER 6 1HB SER 6 4.452 -6.564 1.642 25 HB3 SER 6 2HB SER 6 5.766 -6.952 0.532 26 HG SER 6 HG SER 6 4.222 -7.033 -1.148 27 H GLY 7 H GLY 7 3.555 -10.467 2.412 28 HA2 GLY 7 1HA GLY 7 1.550 -10.950 3.436 29 HA3 GLY 7 2HA GLY 7 1.064 -9.287 3.140 30 H SER 8 H SER 8 -0.083 -12.171 2.726 31 HA SER 8 HA SER 8 -0.841 -11.913 -0.092 32 HB2 SER 8 1HB SER 8 -1.316 -14.187 1.850 33 HB3 SER 8 2HB SER 8 -1.717 -14.202 0.133 34 HG SER 8 HG SER 8 0.672 -14.635 1.360 35 H SER 9 H SER 9 -2.256 -10.128 0.196 36 HA SER 9 HA SER 9 -4.958 -10.842 0.593 37 HB2 SER 9 1HB SER 9 -4.608 -10.792 2.934 38 HB3 SER 9 2HB SER 9 -3.601 -9.347 2.834 39 HG SER 9 HG SER 9 -6.212 -9.139 1.896 40 H THR 10 H THR 10 -6.055 -9.587 -0.751 41 HA THR 10 HA THR 10 -4.938 -6.953 -1.442 42 HB THR 10 HB THR 10 -5.110 -8.487 -3.341 43 HG1 THR 10 HG1 THR 10 -6.530 -7.083 -4.634 44 HG21 THR 10 3HG2 THR 10 -7.510 -9.270 -2.132 45 HG22 THR 10 1HG2 THR 10 -6.852 -9.843 -3.664 46 HG23 THR 10 2HG2 THR 10 -7.978 -8.486 -3.641 47 H LYS 11 H LYS 11 -6.067 -5.147 -1.054 48 HA LYS 11 HA LYS 11 -8.845 -5.443 -0.114 49 HB2 LYS 11 1HB LYS 11 -6.870 -4.598 1.443 50 HB3 LYS 11 2HB LYS 11 -7.204 -3.068 0.642 51 HG2 LYS 11 1HG LYS 11 -8.612 -2.842 2.394 52 HG3 LYS 11 2HG LYS 11 -9.696 -3.717 1.310 53 HD2 LYS 11 1HD LYS 11 -7.926 -5.315 3.081 54 HD3 LYS 11 2HD LYS 11 -9.290 -4.476 3.825 55 HE2 LYS 11 1HE LYS 11 -9.432 -6.416 1.518 56 HE3 LYS 11 2HE LYS 11 -9.897 -6.751 3.186 57 HZ1 LYS 11 3HZ LYS 11 -11.878 -5.846 2.843 58 HZ2 LYS 11 1HZ LYS 11 -11.511 -5.762 1.194 59 HZ3 LYS 11 2HZ LYS 11 -11.212 -4.432 2.195 60 H SER 12 H SER 12 -10.300 -3.681 -0.578 61 HA SER 12 HA SER 12 -10.604 -2.964 -3.145 62 HB2 SER 12 1HB SER 12 -11.229 -1.163 -0.792 63 HB3 SER 12 2HB SER 12 -11.936 -1.028 -2.401 64 HG SER 12 HG SER 12 -12.391 -2.923 -0.401 65 H HIS 13 H HIS 13 -9.035 -0.801 -0.778 66 HA HIS 13 HA HIS 13 -7.670 0.522 -3.026 67 HB2 HIS 13 1HB HIS 13 -7.845 1.691 -0.267 68 HB3 HIS 13 2HB HIS 13 -7.642 2.516 -1.810 69 HD1 HIS 13 HD1 HIS 13 -9.825 2.674 -3.330 70 HD2 HIS 13 HD2 HIS 13 -10.438 1.434 0.587 71 HE1 HIS 13 HE1 HIS 13 -12.291 2.941 -2.919 72 H GLN 14 H GLN 14 -5.778 -0.527 -3.289 73 HA GLN 14 HA GLN 14 -4.166 -1.149 -0.920 74 HB2 GLN 14 1HB GLN 14 -4.688 -2.856 -2.786 75 HB3 GLN 14 2HB GLN 14 -3.502 -1.969 -3.735 76 HG2 GLN 14 1HG GLN 14 -2.165 -3.574 -2.847 77 HG3 GLN 14 2HG GLN 14 -2.013 -2.339 -1.599 78 HE21 GLN 14 1HE2 GLN 14 -1.566 -5.117 -1.257 79 HE22 GLN 14 2HE2 GLN 14 -2.724 -5.698 -0.115 80 H CYS 15 H CYS 15 -2.269 -0.167 -0.496 81 HA CYS 15 HA CYS 15 -1.665 2.301 -1.728 82 HB2 CYS 15 1HB CYS 15 -1.115 1.680 0.638 83 HB3 CYS 15 2HB CYS 15 0.160 0.637 0.016 84 H HIS 16 H HIS 16 0.485 2.852 -2.664 85 HA HIS 16 HA HIS 16 1.349 0.733 -4.517 86 HB2 HIS 16 1HB HIS 16 0.922 3.659 -4.846 87 HB3 HIS 16 2HB HIS 16 2.245 2.928 -5.750 88 HD1 HIS 16 HD1 HIS 16 1.563 1.028 -7.474 89 HD2 HIS 16 HD2 HIS 16 -1.591 3.197 -5.859 90 HE1 HIS 16 HE1 HIS 16 -0.410 0.551 -8.957 91 H GLU 17 H GLU 17 2.344 2.968 -2.086 92 HA GLU 17 HA GLU 17 5.139 2.920 -2.706 93 HB2 GLU 17 1HB GLU 17 3.902 3.605 -0.042 94 HB3 GLU 17 2HB GLU 17 5.453 4.137 -0.678 95 HG2 GLU 17 1HG GLU 17 2.776 4.894 -1.826 96 HG3 GLU 17 2HG GLU 17 3.720 5.889 -0.719 97 H CYS 18 H CYS 18 3.035 1.201 -0.444 98 HA CYS 18 HA CYS 18 5.259 -0.661 0.086 99 HB2 CYS 18 1HB CYS 18 4.255 -1.080 2.298 100 HB3 CYS 18 2HB CYS 18 4.710 0.609 2.098 101 H GLY 19 H GLY 19 1.784 -0.291 -0.402 102 HA2 GLY 19 1HA GLY 19 0.565 -1.828 -1.770 103 HA3 GLY 19 2HA GLY 19 1.702 -3.087 -1.309 104 H ARG 20 H ARG 20 0.471 -0.973 1.136 105 HA ARG 20 HA ARG 20 -0.622 -3.147 2.609 106 HB2 ARG 20 1HB ARG 20 -0.386 -0.206 2.984 107 HB3 ARG 20 2HB ARG 20 -1.607 -1.045 3.932 108 HG2 ARG 20 1HG ARG 20 0.412 -2.662 4.454 109 HG3 ARG 20 2HG ARG 20 1.351 -1.220 4.063 110 HD2 ARG 20 1HD ARG 20 0.376 0.019 5.801 111 HD3 ARG 20 2HD ARG 20 -0.946 -1.132 5.993 112 HE ARG 20 HE ARG 20 0.409 -2.433 7.320 113 HH11 ARG 20 1HH1 ARG 20 2.312 0.016 5.738 114 HH12 ARG 20 2HH1 ARG 20 3.731 -0.292 6.682 115 HH21 ARG 20 1HH2 ARG 20 2.271 -2.848 8.569 116 HH22 ARG 20 2HH2 ARG 20 3.708 -1.922 8.292 117 H GLY 21 H GLY 21 -2.853 -3.274 3.391 118 HA2 GLY 21 1HA GLY 21 -4.749 -2.437 1.286 119 HA3 GLY 21 2HA GLY 21 -4.906 -3.912 2.227 120 H PHE 22 H PHE 22 -6.283 -1.042 1.817 121 HA PHE 22 HA PHE 22 -7.073 -0.839 4.647 122 HB2 PHE 22 1HB PHE 22 -6.730 1.419 2.664 123 HB3 PHE 22 2HB PHE 22 -7.404 1.596 4.281 124 HD1 PHE 22 HD1 PHE 22 -5.978 1.331 6.255 125 HD2 PHE 22 HD2 PHE 22 -4.382 1.190 2.312 126 HE1 PHE 22 HE1 PHE 22 -3.716 1.669 7.163 127 HE2 PHE 22 HE2 PHE 22 -2.118 1.527 3.213 128 HZ PHE 22 HZ PHE 22 -1.782 1.766 5.641 129 H THR 23 H THR 23 -9.176 -1.077 5.027 130 HA THR 23 HA THR 23 -10.998 -1.711 2.966 131 HB THR 23 HB THR 23 -11.572 -0.971 5.842 132 HG1 THR 23 HG1 THR 23 -11.456 -3.565 4.685 133 HG21 THR 23 3HG2 THR 23 -13.389 -2.771 4.392 134 HG22 THR 23 1HG2 THR 23 -13.403 -1.098 3.837 135 HG23 THR 23 2HG2 THR 23 -13.749 -1.470 5.526 136 H LEU 24 H LEU 24 -10.677 1.172 5.023 137 HA LEU 24 HA LEU 24 -12.658 2.563 3.386 138 HB2 LEU 24 1HB LEU 24 -11.339 3.158 6.013 139 HB3 LEU 24 2HB LEU 24 -12.222 4.401 5.129 140 HG LEU 24 HG LEU 24 -13.449 1.793 6.011 141 HD11 LEU 24 1HD1 LEU 24 -12.565 3.490 7.813 142 HD12 LEU 24 2HD1 LEU 24 -14.147 2.729 7.978 143 HD13 LEU 24 3HD1 LEU 24 -14.022 4.379 7.368 144 HD21 LEU 24 3HD2 LEU 24 -15.076 2.455 4.645 145 HD22 LEU 24 1HD2 LEU 24 -14.319 4.028 4.389 146 HD23 LEU 24 2HD2 LEU 24 -15.376 3.774 5.778 147 H LYS 25 H LYS 25 -12.095 3.898 1.806 148 HA LYS 25 HA LYS 25 -9.585 4.261 0.803 149 HB2 LYS 25 1HB LYS 25 -11.500 4.911 -0.484 150 HB3 LYS 25 2HB LYS 25 -11.955 6.129 0.700 151 HG2 LYS 25 1HG LYS 25 -11.008 7.307 -1.094 152 HG3 LYS 25 2HG LYS 25 -9.767 7.279 0.160 153 HD2 LYS 25 1HD LYS 25 -8.528 6.706 -1.689 154 HD3 LYS 25 2HD LYS 25 -8.988 5.110 -1.092 155 HE2 LYS 25 1HE LYS 25 -10.637 4.850 -2.740 156 HE3 LYS 25 2HE LYS 25 -10.646 6.570 -3.126 157 HZ1 LYS 25 3HZ LYS 25 -9.438 5.728 -4.857 158 HZ2 LYS 25 1HZ LYS 25 -8.736 4.494 -3.936 159 HZ3 LYS 25 2HZ LYS 25 -8.185 6.085 -3.778 160 H SER 26 H SER 26 -11.251 6.403 3.097 161 HA SER 26 HA SER 26 -9.428 8.434 3.328 162 HB2 SER 26 1HB SER 26 -10.235 8.707 5.667 163 HB3 SER 26 2HB SER 26 -11.550 8.479 4.514 164 HG SER 26 HG SER 26 -12.108 6.980 5.895 165 H HIS 27 H HIS 27 -9.366 5.304 4.995 166 HA HIS 27 HA HIS 27 -7.178 5.706 6.645 167 HB2 HIS 27 1HB HIS 27 -8.125 3.207 5.237 168 HB3 HIS 27 2HB HIS 27 -6.843 3.206 6.444 169 HD1 HIS 27 HD1 HIS 27 -9.411 1.613 6.932 170 HD2 HIS 27 HD2 HIS 27 -8.828 5.520 8.222 171 HE1 HIS 27 HE1 HIS 27 -10.998 1.930 8.857 172 H LEU 28 H LEU 28 -7.106 4.117 3.447 173 HA LEU 28 HA LEU 28 -4.378 3.888 3.164 174 HB2 LEU 28 1HB LEU 28 -5.713 2.822 1.567 175 HB3 LEU 28 2HB LEU 28 -6.573 4.307 1.166 176 HG LEU 28 HG LEU 28 -4.452 5.149 0.128 177 HD11 LEU 28 1HD1 LEU 28 -3.219 3.165 1.466 178 HD12 LEU 28 2HD1 LEU 28 -2.558 3.937 0.026 179 HD13 LEU 28 3HD1 LEU 28 -3.417 2.403 -0.112 180 HD21 LEU 28 3HD2 LEU 28 -6.270 4.223 -1.213 181 HD22 LEU 28 1HD2 LEU 28 -5.605 2.603 -1.006 182 HD23 LEU 28 2HD2 LEU 28 -4.699 3.820 -1.906 183 H ASN 29 H ASN 29 -6.432 6.657 2.348 184 HA ASN 29 HA ASN 29 -4.513 8.271 1.140 185 HB2 ASN 29 1HB ASN 29 -7.095 8.753 2.537 186 HB3 ASN 29 2HB ASN 29 -6.044 10.144 2.283 187 HD21 ASN 29 1HD2 ASN 29 -7.077 7.293 0.431 188 HD22 ASN 29 2HD2 ASN 29 -7.463 8.162 -1.011 189 H GLN 30 H GLN 30 -5.670 8.614 4.499 190 HA GLN 30 HA GLN 30 -3.628 10.331 5.329 191 HB2 GLN 30 1HB GLN 30 -5.535 10.233 6.702 192 HB3 GLN 30 2HB GLN 30 -5.474 8.479 6.812 193 HG2 GLN 30 1HG GLN 30 -4.818 9.602 8.898 194 HG3 GLN 30 2HG GLN 30 -3.544 8.580 8.235 195 HE21 GLN 30 1HE2 GLN 30 -2.046 9.772 9.496 196 HE22 GLN 30 2HE2 GLN 30 -1.498 11.327 8.982 197 H HIS 31 H HIS 31 -3.512 7.027 4.607 198 HA HIS 31 HA HIS 31 -1.356 6.353 6.399 199 HB2 HIS 31 1HB HIS 31 -2.555 4.449 5.931 200 HB3 HIS 31 2HB HIS 31 -2.899 4.942 4.275 201 HD1 HIS 31 HD1 HIS 31 -0.092 3.499 6.360 202 HD2 HIS 31 HD2 HIS 31 -1.231 3.880 2.383 203 HE1 HIS 31 HE1 HIS 31 1.539 2.097 5.057 204 H GLN 32 H GLN 32 -1.712 7.114 2.963 205 HA GLN 32 HA GLN 32 0.907 6.606 2.149 206 HB2 GLN 32 1HB GLN 32 -1.292 8.360 1.144 207 HB3 GLN 32 2HB GLN 32 0.316 8.546 0.457 208 HG2 GLN 32 1HG GLN 32 0.211 5.990 0.116 209 HG3 GLN 32 2HG GLN 32 -1.525 6.196 0.341 210 HE21 GLN 32 1HE2 GLN 32 -1.072 5.214 -1.955 211 HE22 GLN 32 2HE2 GLN 32 -1.088 6.373 -3.236 212 H ARG 33 H ARG 33 -0.408 9.198 4.016 213 HA ARG 33 HA ARG 33 1.392 11.250 3.572 214 HB2 ARG 33 1HB ARG 33 0.344 10.531 6.306 215 HB3 ARG 33 2HB ARG 33 0.756 12.126 5.692 216 HG2 ARG 33 1HG ARG 33 -1.643 10.443 5.117 217 HG3 ARG 33 2HG ARG 33 -1.554 12.125 5.642 218 HD2 ARG 33 1HD ARG 33 -0.656 11.133 2.941 219 HD3 ARG 33 2HD ARG 33 -2.241 11.833 3.266 220 HE ARG 33 HE ARG 33 -0.243 13.606 4.145 221 HH11 ARG 33 1HH1 ARG 33 -1.607 12.328 1.208 222 HH12 ARG 33 2HH1 ARG 33 -1.226 13.731 0.267 223 HH21 ARG 33 1HH2 ARG 33 0.264 15.459 2.916 224 HH22 ARG 33 2HH2 ARG 33 -0.160 15.511 1.239 225 H ILE 34 H ILE 34 1.985 8.173 4.883 226 HA ILE 34 HA ILE 34 4.237 8.878 6.515 227 HB ILE 34 HB ILE 34 4.583 6.557 6.841 228 HG12 ILE 34 1HG1 ILE 34 2.816 6.121 4.424 229 HG13 ILE 34 2HG1 ILE 34 4.549 5.826 4.518 230 HG21 ILE 34 1HG2 ILE 34 1.870 7.622 6.914 231 HG22 ILE 34 2HG2 ILE 34 1.930 5.860 6.878 232 HG23 ILE 34 3HG2 ILE 34 2.778 6.745 8.146 233 HD11 ILE 34 3HD1 ILE 34 3.709 3.714 4.766 234 HD12 ILE 34 1HD1 ILE 34 3.872 4.212 6.450 235 HD13 ILE 34 2HD1 ILE 34 2.294 4.262 5.664 236 H HIS 35 H HIS 35 3.763 7.679 3.231 237 HA HIS 35 HA HIS 35 6.586 7.421 2.724 238 HB2 HIS 35 1HB HIS 35 4.365 7.456 0.679 239 HB3 HIS 35 2HB HIS 35 5.968 6.745 0.514 240 HD1 HIS 35 HD1 HIS 35 6.392 4.694 2.340 241 HD2 HIS 35 HD2 HIS 35 2.472 5.649 1.347 242 HE1 HIS 35 HE1 HIS 35 5.026 2.684 2.985 243 H THR 36 H THR 36 4.137 9.854 2.321 244 HA THR 36 HA THR 36 6.085 11.572 0.928 245 HB THR 36 HB THR 36 4.104 11.220 -0.429 246 HG1 THR 36 HG1 THR 36 3.875 13.817 0.702 247 HG21 THR 36 3HG2 THR 36 2.503 10.642 1.300 248 HG22 THR 36 1HG2 THR 36 1.890 11.994 0.350 249 HG23 THR 36 2HG2 THR 36 2.575 12.279 1.950 250 H GLY 37 H GLY 37 6.136 11.214 3.746 251 HA2 GLY 37 1HA GLY 37 5.586 13.981 4.557 252 HA3 GLY 37 2HA GLY 37 4.952 12.675 5.547 253 H GLU 38 H GLU 38 6.168 12.058 7.202 254 HA GLU 38 HA GLU 38 8.728 13.190 7.661 255 HB2 GLU 38 1HB GLU 38 6.976 12.405 9.380 256 HB3 GLU 38 2HB GLU 38 7.641 10.798 9.127 257 HG2 GLU 38 1HG GLU 38 9.512 13.014 9.766 258 HG3 GLU 38 2HG GLU 38 8.503 12.361 11.055 259 H LYS 39 H LYS 39 10.713 11.980 8.069 260 HA LYS 39 HA LYS 39 12.415 10.812 7.041 261 HB2 LYS 39 1HB LYS 39 12.210 8.394 7.444 262 HB3 LYS 39 2HB LYS 39 11.688 9.333 8.836 263 HG2 LYS 39 1HG LYS 39 9.454 8.810 8.515 264 HG3 LYS 39 2HG LYS 39 9.697 8.374 6.822 265 HD2 LYS 39 1HD LYS 39 10.593 6.304 7.351 266 HD3 LYS 39 2HD LYS 39 11.050 6.805 8.980 267 HE2 LYS 39 1HE LYS 39 8.598 6.959 9.507 268 HE3 LYS 39 2HE LYS 39 8.285 6.208 7.944 269 HZ1 LYS 39 3HZ LYS 39 10.182 4.642 9.229 270 HZ2 LYS 39 1HZ LYS 39 8.566 4.253 8.913 271 HZ3 LYS 39 2HZ LYS 39 8.989 4.979 10.381 272 HA PRO 40 HA PRO 40 9.989 10.207 3.029 273 HB2 PRO 40 1HB PRO 40 11.002 12.356 1.713 274 HB3 PRO 40 2HB PRO 40 9.537 12.436 2.700 275 HG2 PRO 40 1HG PRO 40 12.336 13.241 3.394 276 HG3 PRO 40 2HG PRO 40 10.813 14.084 3.733 277 HD2 PRO 40 1HD PRO 40 12.103 12.603 5.596 278 HD3 PRO 40 2HD PRO 40 10.335 12.753 5.553 279 H SER 41 H SER 41 11.107 10.310 0.742 280 HA SER 41 HA SER 41 13.475 8.683 0.957 281 HB2 SER 41 1HB SER 41 11.922 9.660 -1.450 282 HB3 SER 41 2HB SER 41 13.282 8.540 -1.529 283 HG SER 41 HG SER 41 11.589 7.210 -1.407 284 H GLY 42 H GLY 42 15.374 9.103 -0.481 285 HA2 GLY 42 1HA GLY 42 15.979 11.995 -0.568 286 HA3 GLY 42 2HA GLY 42 17.151 10.801 -0.029 287 HA PRO 43 HA PRO 43 16.593 10.129 -4.795 288 HB2 PRO 43 1HB PRO 43 15.215 12.054 -6.124 289 HB3 PRO 43 2HB PRO 43 14.444 10.615 -5.446 290 HG2 PRO 43 1HG PRO 43 14.592 13.388 -4.329 291 HG3 PRO 43 2HG PRO 43 13.213 12.275 -4.379 292 HD2 PRO 43 1HD PRO 43 14.712 12.636 -2.154 293 HD3 PRO 43 2HD PRO 43 13.946 11.084 -2.547 294 H SER 44 H SER 44 18.328 10.661 -5.978 295 HA SER 44 HA SER 44 19.158 13.440 -6.218 296 HB2 SER 44 1HB SER 44 20.258 12.298 -4.155 297 HB3 SER 44 2HB SER 44 21.229 11.439 -5.352 298 HG SER 44 HG SER 44 21.022 14.254 -5.043 299 H SER 45 H SER 45 20.745 13.781 -7.887 300 HA SER 45 HA SER 45 20.256 12.423 -10.241 301 HB2 SER 45 1HB SER 45 22.005 13.685 -11.210 302 HB3 SER 45 2HB SER 45 21.404 14.694 -9.894 303 HG SER 45 HG SER 45 23.209 13.336 -8.735 304 H GLY 46 H GLY 46 21.532 10.980 -11.511 305 HA2 GLY 46 1HA GLY 46 23.776 9.686 -11.284 306 HA3 GLY 46 2HA GLY 46 22.993 9.052 -9.844 Start of MODEL 5 1 H1 GLY 1 H GLY 1 8.506 -30.351 -7.505 2 HA2 GLY 1 1HA GLY 1 8.808 -28.686 -5.892 3 HA3 GLY 1 2HA GLY 1 9.600 -27.688 -7.102 4 H SER 2 H SER 2 7.519 -26.974 -5.171 5 HA SER 2 HA SER 2 5.707 -25.697 -7.050 6 HB2 SER 2 1HB SER 2 4.410 -27.645 -6.593 7 HB3 SER 2 2HB SER 2 4.775 -27.567 -4.869 8 HG SER 2 HG SER 2 2.722 -26.747 -5.202 9 H SER 3 H SER 3 4.890 -23.759 -6.323 10 HA SER 3 HA SER 3 6.190 -22.679 -3.955 11 HB2 SER 3 1HB SER 3 5.956 -21.541 -6.307 12 HB3 SER 3 2HB SER 3 4.360 -21.083 -5.715 13 HG SER 3 HG SER 3 6.774 -20.574 -4.316 14 H GLY 4 H GLY 4 4.868 -21.159 -2.565 15 HA2 GLY 4 1HA GLY 4 2.245 -22.405 -2.017 16 HA3 GLY 4 2HA GLY 4 3.316 -21.795 -0.765 17 H SER 5 H SER 5 1.010 -20.962 -3.234 18 HA SER 5 HA SER 5 1.251 -18.146 -3.044 19 HB2 SER 5 1HB SER 5 0.128 -19.423 -4.914 20 HB3 SER 5 2HB SER 5 -1.234 -19.683 -3.825 21 HG SER 5 HG SER 5 -0.252 -17.084 -4.271 22 H SER 6 H SER 6 1.368 -17.811 -0.756 23 HA SER 6 HA SER 6 -1.236 -18.012 0.609 24 HB2 SER 6 1HB SER 6 0.049 -17.959 2.730 25 HB3 SER 6 2HB SER 6 0.481 -19.340 1.721 26 HG SER 6 HG SER 6 1.926 -16.902 1.735 27 H GLY 7 H GLY 7 -1.948 -16.019 -0.295 28 HA2 GLY 7 1HA GLY 7 -1.500 -13.774 1.335 29 HA3 GLY 7 2HA GLY 7 -0.547 -13.591 -0.130 30 H SER 8 H SER 8 -3.738 -15.080 0.230 31 HA SER 8 HA SER 8 -4.744 -13.451 -1.936 32 HB2 SER 8 1HB SER 8 -6.221 -15.489 -0.255 33 HB3 SER 8 2HB SER 8 -6.733 -14.833 -1.810 34 HG SER 8 HG SER 8 -5.619 -16.369 -2.687 35 H SER 9 H SER 9 -5.798 -11.597 -1.717 36 HA SER 9 HA SER 9 -7.632 -11.074 0.398 37 HB2 SER 9 1HB SER 9 -5.395 -10.723 1.528 38 HB3 SER 9 2HB SER 9 -5.132 -9.374 0.423 39 HG SER 9 HG SER 9 -6.827 -8.298 1.330 40 H THR 10 H THR 10 -9.175 -10.146 -0.767 41 HA THR 10 HA THR 10 -8.494 -8.407 -3.002 42 HB THR 10 HB THR 10 -10.912 -8.433 -3.500 43 HG1 THR 10 HG1 THR 10 -10.980 -9.595 -0.979 44 HG21 THR 10 3HG2 THR 10 -10.522 -11.296 -3.125 45 HG22 THR 10 1HG2 THR 10 -9.106 -10.497 -3.807 46 HG23 THR 10 2HG2 THR 10 -10.669 -10.362 -4.613 47 H LYS 11 H LYS 11 -7.686 -6.609 -1.831 48 HA LYS 11 HA LYS 11 -9.546 -5.191 -0.087 49 HB2 LYS 11 1HB LYS 11 -6.934 -5.537 0.219 50 HB3 LYS 11 2HB LYS 11 -6.859 -4.098 -0.788 51 HG2 LYS 11 1HG LYS 11 -6.788 -3.356 1.447 52 HG3 LYS 11 2HG LYS 11 -8.414 -2.999 0.859 53 HD2 LYS 11 1HD LYS 11 -8.710 -3.915 3.010 54 HD3 LYS 11 2HD LYS 11 -9.110 -5.217 1.888 55 HE2 LYS 11 1HE LYS 11 -7.750 -6.364 3.310 56 HE3 LYS 11 2HE LYS 11 -6.536 -5.762 2.183 57 HZ1 LYS 11 3HZ LYS 11 -5.596 -5.126 4.132 58 HZ2 LYS 11 1HZ LYS 11 -7.073 -4.960 4.941 59 HZ3 LYS 11 2HZ LYS 11 -6.554 -3.757 3.871 60 H SER 12 H SER 12 -10.367 -3.162 -0.512 61 HA SER 12 HA SER 12 -10.819 -2.521 -3.240 62 HB2 SER 12 1HB SER 12 -11.510 -1.219 -0.625 63 HB3 SER 12 2HB SER 12 -11.775 -0.350 -2.137 64 HG SER 12 HG SER 12 -13.244 -2.312 -1.034 65 H HIS 13 H HIS 13 -9.356 -0.464 -0.719 66 HA HIS 13 HA HIS 13 -7.776 0.852 -2.812 67 HB2 HIS 13 1HB HIS 13 -8.004 1.811 0.029 68 HB3 HIS 13 2HB HIS 13 -7.634 2.739 -1.421 69 HD1 HIS 13 HD1 HIS 13 -9.692 3.193 -3.055 70 HD2 HIS 13 HD2 HIS 13 -10.659 1.700 0.699 71 HE1 HIS 13 HE1 HIS 13 -12.153 3.626 -2.774 72 H GLN 14 H GLN 14 -5.711 0.331 -3.037 73 HA GLN 14 HA GLN 14 -4.250 -0.684 -0.688 74 HB2 GLN 14 1HB GLN 14 -4.830 -2.398 -2.493 75 HB3 GLN 14 2HB GLN 14 -3.689 -1.542 -3.521 76 HG2 GLN 14 1HG GLN 14 -1.952 -1.929 -1.761 77 HG3 GLN 14 2HG GLN 14 -3.114 -2.969 -0.940 78 HE21 GLN 14 1HE2 GLN 14 -0.957 -4.241 -1.477 79 HE22 GLN 14 2HE2 GLN 14 -1.074 -5.241 -2.881 80 H CYS 15 H CYS 15 -2.120 -0.038 -0.437 81 HA CYS 15 HA CYS 15 -1.452 2.488 -1.604 82 HB2 CYS 15 1HB CYS 15 -0.916 1.666 0.771 83 HB3 CYS 15 2HB CYS 15 0.411 0.776 0.031 84 H HIS 16 H HIS 16 0.656 2.928 -2.625 85 HA HIS 16 HA HIS 16 1.438 0.722 -4.415 86 HB2 HIS 16 1HB HIS 16 0.502 2.337 -5.820 87 HB3 HIS 16 2HB HIS 16 1.159 3.675 -4.882 88 HD1 HIS 16 HD1 HIS 16 3.077 4.795 -5.952 89 HD2 HIS 16 HD2 HIS 16 2.756 0.827 -7.140 90 HE1 HIS 16 HE1 HIS 16 4.907 4.450 -7.642 91 H GLU 17 H GLU 17 2.483 2.912 -2.021 92 HA GLU 17 HA GLU 17 5.267 2.902 -2.762 93 HB2 GLU 17 1HB GLU 17 4.113 3.684 -0.088 94 HB3 GLU 17 2HB GLU 17 5.639 4.196 -0.795 95 HG2 GLU 17 1HG GLU 17 2.926 4.902 -1.885 96 HG3 GLU 17 2HG GLU 17 3.895 5.939 -0.840 97 H CYS 18 H CYS 18 3.226 1.261 -0.390 98 HA CYS 18 HA CYS 18 5.476 -0.556 0.179 99 HB2 CYS 18 1HB CYS 18 4.527 -0.914 2.402 100 HB3 CYS 18 2HB CYS 18 4.848 0.797 2.139 101 H GLY 19 H GLY 19 2.021 -0.258 -0.412 102 HA2 GLY 19 1HA GLY 19 0.852 -1.869 -1.733 103 HA3 GLY 19 2HA GLY 19 1.991 -3.092 -1.190 104 H ARG 20 H ARG 20 0.617 -0.866 1.091 105 HA ARG 20 HA ARG 20 -0.514 -3.024 2.602 106 HB2 ARG 20 1HB ARG 20 -0.157 -0.098 2.967 107 HB3 ARG 20 2HB ARG 20 -1.450 -0.861 3.881 108 HG2 ARG 20 1HG ARG 20 0.441 -2.575 4.505 109 HG3 ARG 20 2HG ARG 20 1.492 -1.218 4.093 110 HD2 ARG 20 1HD ARG 20 1.122 -0.969 6.383 111 HD3 ARG 20 2HD ARG 20 -0.009 0.163 5.644 112 HE ARG 20 HE ARG 20 -1.428 -2.158 5.952 113 HH11 ARG 20 1HH1 ARG 20 0.334 -0.019 8.058 114 HH12 ARG 20 2HH1 ARG 20 -0.660 -0.347 9.439 115 HH21 ARG 20 1HH2 ARG 20 -2.744 -2.600 7.763 116 HH22 ARG 20 2HH2 ARG 20 -2.409 -1.816 9.270 117 H GLY 21 H GLY 21 -2.779 -2.940 3.421 118 HA2 GLY 21 1HA GLY 21 -4.612 -2.027 1.289 119 HA3 GLY 21 2HA GLY 21 -4.815 -3.557 2.130 120 H PHE 22 H PHE 22 -6.531 -1.093 1.859 121 HA PHE 22 HA PHE 22 -7.219 -0.916 4.693 122 HB2 PHE 22 1HB PHE 22 -6.937 1.528 2.932 123 HB3 PHE 22 2HB PHE 22 -7.458 1.510 4.613 124 HD1 PHE 22 HD2 PHE 22 -4.597 0.996 2.355 125 HD2 PHE 22 HD1 PHE 22 -5.891 1.394 6.391 126 HE1 PHE 22 HE2 PHE 22 -2.259 1.244 3.077 127 HE2 PHE 22 HE1 PHE 22 -3.554 1.643 7.119 128 HZ PHE 22 HZ PHE 22 -1.734 1.567 5.461 129 H THR 23 H THR 23 -9.321 -1.243 4.971 130 HA THR 23 HA THR 23 -11.094 -1.719 2.857 131 HB THR 23 HB THR 23 -11.881 -0.986 5.682 132 HG1 THR 23 HG1 THR 23 -10.943 -3.417 4.556 133 HG21 THR 23 3HG2 THR 23 -13.265 -2.225 3.357 134 HG22 THR 23 1HG2 THR 23 -13.883 -1.110 4.574 135 HG23 THR 23 2HG2 THR 23 -13.661 -2.814 4.971 136 H LEU 24 H LEU 24 -10.815 1.094 5.017 137 HA LEU 24 HA LEU 24 -12.758 2.555 3.413 138 HB2 LEU 24 1HB LEU 24 -11.408 3.018 6.037 139 HB3 LEU 24 2HB LEU 24 -12.139 4.372 5.178 140 HG LEU 24 HG LEU 24 -13.699 1.895 5.857 141 HD11 LEU 24 1HD1 LEU 24 -14.568 3.319 7.782 142 HD12 LEU 24 2HD1 LEU 24 -13.112 4.291 7.568 143 HD13 LEU 24 3HD1 LEU 24 -12.978 2.581 7.979 144 HD21 LEU 24 3HD2 LEU 24 -15.183 4.316 5.900 145 HD22 LEU 24 1HD2 LEU 24 -15.327 2.954 4.789 146 HD23 LEU 24 2HD2 LEU 24 -14.227 4.281 4.417 147 H LYS 25 H LYS 25 -12.232 3.971 1.881 148 HA LYS 25 HA LYS 25 -9.739 4.263 0.786 149 HB2 LYS 25 1HB LYS 25 -12.138 5.113 0.044 150 HB3 LYS 25 2HB LYS 25 -11.556 6.629 0.719 151 HG2 LYS 25 1HG LYS 25 -9.981 5.088 -1.316 152 HG3 LYS 25 2HG LYS 25 -11.224 6.256 -1.771 153 HD2 LYS 25 1HD LYS 25 -10.029 8.052 -0.909 154 HD3 LYS 25 2HD LYS 25 -9.051 7.023 0.141 155 HE2 LYS 25 1HE LYS 25 -7.522 7.493 -1.493 156 HE3 LYS 25 2HE LYS 25 -8.240 6.028 -2.161 157 HZ1 LYS 25 3HZ LYS 25 -8.030 8.417 -3.437 158 HZ2 LYS 25 1HZ LYS 25 -9.643 8.407 -2.928 159 HZ3 LYS 25 2HZ LYS 25 -9.052 7.147 -3.888 160 H SER 26 H SER 26 -11.291 6.497 3.085 161 HA SER 26 HA SER 26 -9.369 8.423 3.313 162 HB2 SER 26 1HB SER 26 -11.527 8.471 4.515 163 HB3 SER 26 2HB SER 26 -10.935 7.223 5.610 164 HG SER 26 HG SER 26 -10.228 9.922 5.427 165 H HIS 27 H HIS 27 -9.519 5.452 5.278 166 HA HIS 27 HA HIS 27 -7.321 5.682 6.833 167 HB2 HIS 27 1HB HIS 27 -8.381 3.275 5.365 168 HB3 HIS 27 2HB HIS 27 -7.013 3.154 6.468 169 HD1 HIS 27 HD1 HIS 27 -9.486 1.592 7.166 170 HD2 HIS 27 HD2 HIS 27 -8.871 5.506 8.416 171 HE1 HIS 27 HE1 HIS 27 -10.938 1.885 9.199 172 H LEU 28 H LEU 28 -7.143 4.039 3.669 173 HA LEU 28 HA LEU 28 -4.393 3.894 3.480 174 HB2 LEU 28 1HB LEU 28 -5.640 2.680 1.915 175 HB3 LEU 28 2HB LEU 28 -6.546 4.103 1.404 176 HG LEU 28 HG LEU 28 -4.482 4.972 0.334 177 HD11 LEU 28 1HD1 LEU 28 -3.396 2.372 1.347 178 HD12 LEU 28 2HD1 LEU 28 -2.701 3.989 1.456 179 HD13 LEU 28 3HD1 LEU 28 -2.723 3.142 -0.090 180 HD21 LEU 28 3HD2 LEU 28 -5.812 4.022 -1.256 181 HD22 LEU 28 1HD2 LEU 28 -5.825 2.446 -0.466 182 HD23 LEU 28 2HD2 LEU 28 -4.409 2.960 -1.384 183 H ASN 29 H ASN 29 -6.450 6.373 1.939 184 HA ASN 29 HA ASN 29 -4.607 8.020 0.850 185 HB2 ASN 29 1HB ASN 29 -7.203 8.278 1.121 186 HB3 ASN 29 2HB ASN 29 -6.767 9.284 2.499 187 HD21 ASN 29 1HD2 ASN 29 -7.561 11.145 1.563 188 HD22 ASN 29 2HD2 ASN 29 -6.775 11.928 0.238 189 H GLN 30 H GLN 30 -5.628 8.146 4.258 190 HA GLN 30 HA GLN 30 -3.777 10.172 4.981 191 HB2 GLN 30 1HB GLN 30 -5.451 8.223 6.538 192 HB3 GLN 30 2HB GLN 30 -4.288 9.263 7.350 193 HG2 GLN 30 1HG GLN 30 -6.600 10.175 5.652 194 HG3 GLN 30 2HG GLN 30 -6.516 10.219 7.413 195 HE21 GLN 30 1HE2 GLN 30 -5.692 11.777 4.489 196 HE22 GLN 30 2HE2 GLN 30 -4.880 13.139 5.175 197 H HIS 31 H HIS 31 -3.607 6.701 4.779 198 HA HIS 31 HA HIS 31 -1.283 6.361 6.381 199 HB2 HIS 31 1HB HIS 31 -2.377 4.357 6.135 200 HB3 HIS 31 2HB HIS 31 -2.825 4.682 4.463 201 HD1 HIS 31 HD1 HIS 31 -0.114 3.220 6.561 202 HD2 HIS 31 HD2 HIS 31 -0.909 3.928 2.545 203 HE1 HIS 31 HE1 HIS 31 1.609 1.899 5.291 204 H GLN 32 H GLN 32 -1.831 6.882 2.935 205 HA GLN 32 HA GLN 32 0.716 6.386 1.959 206 HB2 GLN 32 1HB GLN 32 -1.480 8.237 1.095 207 HB3 GLN 32 2HB GLN 32 0.065 8.249 0.256 208 HG2 GLN 32 1HG GLN 32 -0.290 5.700 0.054 209 HG3 GLN 32 2HG GLN 32 -1.974 6.072 0.423 210 HE21 GLN 32 1HE2 GLN 32 -1.434 4.907 -1.929 211 HE22 GLN 32 2HE2 GLN 32 -1.619 6.028 -3.230 212 H ARG 33 H ARG 33 -0.274 8.789 4.125 213 HA ARG 33 HA ARG 33 1.468 10.898 3.472 214 HB2 ARG 33 1HB ARG 33 0.262 10.050 6.107 215 HB3 ARG 33 2HB ARG 33 1.194 11.527 5.902 216 HG2 ARG 33 1HG ARG 33 -0.479 12.124 4.071 217 HG3 ARG 33 2HG ARG 33 -1.471 10.820 4.728 218 HD2 ARG 33 1HD ARG 33 -2.085 13.009 5.657 219 HD3 ARG 33 2HD ARG 33 -1.502 11.900 6.898 220 HE ARG 33 HE ARG 33 0.678 13.389 6.035 221 HH11 ARG 33 1HH1 ARG 33 -2.368 13.928 7.632 222 HH12 ARG 33 2HH1 ARG 33 -1.806 15.305 8.522 223 HH21 ARG 33 1HH2 ARG 33 1.429 15.200 7.200 224 HH22 ARG 33 2HH2 ARG 33 0.354 16.028 8.275 225 H ILE 34 H ILE 34 1.951 7.901 5.195 226 HA ILE 34 HA ILE 34 4.402 8.563 6.444 227 HB ILE 34 HB ILE 34 4.660 6.263 6.924 228 HG12 ILE 34 1HG1 ILE 34 2.697 5.725 4.685 229 HG13 ILE 34 2HG1 ILE 34 4.423 5.381 4.657 230 HG21 ILE 34 1HG2 ILE 34 2.962 6.583 8.332 231 HG22 ILE 34 2HG2 ILE 34 2.033 7.478 7.131 232 HG23 ILE 34 3HG2 ILE 34 1.966 5.716 7.163 233 HD11 ILE 34 3HD1 ILE 34 3.909 3.911 6.722 234 HD12 ILE 34 1HD1 ILE 34 2.244 3.995 6.148 235 HD13 ILE 34 2HD1 ILE 34 3.502 3.322 5.110 236 H HIS 35 H HIS 35 3.652 8.234 3.214 237 HA HIS 35 HA HIS 35 6.420 7.498 2.524 238 HB2 HIS 35 1HB HIS 35 3.988 7.329 0.736 239 HB3 HIS 35 2HB HIS 35 5.606 6.732 0.379 240 HD1 HIS 35 HD1 HIS 35 6.385 4.934 2.489 241 HD2 HIS 35 HD2 HIS 35 2.388 5.275 1.409 242 HE1 HIS 35 HE1 HIS 35 5.288 2.820 3.296 243 H THR 36 H THR 36 4.078 9.971 2.486 244 HA THR 36 HA THR 36 5.407 11.471 0.364 245 HB THR 36 HB THR 36 3.602 13.003 0.435 246 HG1 THR 36 HG1 THR 36 2.490 13.388 2.210 247 HG21 THR 36 3HG2 THR 36 3.062 10.161 0.368 248 HG22 THR 36 1HG2 THR 36 2.416 11.450 -0.646 249 HG23 THR 36 2HG2 THR 36 1.648 11.073 0.896 250 H GLY 37 H GLY 37 7.123 11.083 2.437 251 HA2 GLY 37 1HA GLY 37 7.372 13.813 3.498 252 HA3 GLY 37 2HA GLY 37 7.479 12.456 4.610 253 H GLU 38 H GLU 38 9.609 13.427 5.064 254 HA GLU 38 HA GLU 38 11.656 13.391 3.086 255 HB2 GLU 38 1HB GLU 38 13.189 13.801 4.932 256 HB3 GLU 38 2HB GLU 38 11.770 14.829 5.078 257 HG2 GLU 38 1HG GLU 38 10.862 13.021 6.649 258 HG3 GLU 38 2HG GLU 38 12.522 12.430 6.701 259 H LYS 39 H LYS 39 13.442 11.973 2.921 260 HA LYS 39 HA LYS 39 13.549 9.525 4.401 261 HB2 LYS 39 1HB LYS 39 13.240 8.064 2.369 262 HB3 LYS 39 2HB LYS 39 11.774 8.817 2.982 263 HG2 LYS 39 1HG LYS 39 11.483 9.243 0.780 264 HG3 LYS 39 2HG LYS 39 12.441 10.666 1.195 265 HD2 LYS 39 1HD LYS 39 14.479 9.436 0.497 266 HD3 LYS 39 2HD LYS 39 13.453 8.096 -0.021 267 HE2 LYS 39 1HE LYS 39 13.937 9.377 -1.958 268 HE3 LYS 39 2HE LYS 39 12.266 9.730 -1.521 269 HZ1 LYS 39 3HZ LYS 39 13.031 11.770 -0.451 270 HZ2 LYS 39 1HZ LYS 39 13.443 11.745 -2.092 271 HZ3 LYS 39 2HZ LYS 39 14.622 11.435 -0.919 272 HA PRO 40 HA PRO 40 17.754 9.915 3.164 273 HB2 PRO 40 1HB PRO 40 18.600 7.388 3.684 274 HB3 PRO 40 2HB PRO 40 18.252 8.565 4.956 275 HG2 PRO 40 1HG PRO 40 16.544 6.336 3.919 276 HG3 PRO 40 2HG PRO 40 16.824 6.844 5.594 277 HD2 PRO 40 1HD PRO 40 14.594 7.527 4.218 278 HD3 PRO 40 2HD PRO 40 15.315 8.580 5.453 279 H SER 41 H SER 41 18.840 9.776 1.290 280 HA SER 41 HA SER 41 18.106 7.635 -0.595 281 HB2 SER 41 1HB SER 41 18.467 10.581 -1.153 282 HB3 SER 41 2HB SER 41 18.497 9.360 -2.424 283 HG SER 41 HG SER 41 16.362 8.818 -1.074 284 H GLY 42 H GLY 42 19.773 7.412 -2.381 285 HA2 GLY 42 1HA GLY 42 22.427 7.455 -1.127 286 HA3 GLY 42 2HA GLY 42 21.943 6.436 -2.474 287 HA PRO 43 HA PRO 43 24.008 9.235 -5.157 288 HB2 PRO 43 1HB PRO 43 22.745 8.629 -7.483 289 HB3 PRO 43 2HB PRO 43 23.930 7.558 -6.726 290 HG2 PRO 43 1HG PRO 43 20.940 7.436 -6.640 291 HG3 PRO 43 2HG PRO 43 22.108 6.119 -6.855 292 HD2 PRO 43 1HD PRO 43 20.914 6.634 -4.480 293 HD3 PRO 43 2HD PRO 43 22.562 5.984 -4.599 294 H SER 44 H SER 44 23.637 11.069 -6.575 295 HA SER 44 HA SER 44 21.004 12.325 -6.151 296 HB2 SER 44 1HB SER 44 22.025 14.428 -5.808 297 HB3 SER 44 2HB SER 44 23.010 13.302 -4.875 298 HG SER 44 HG SER 44 24.393 14.571 -6.056 299 H SER 45 H SER 45 20.459 14.003 -7.775 300 HA SER 45 HA SER 45 21.675 13.497 -10.401 301 HB2 SER 45 1HB SER 45 18.711 13.514 -9.788 302 HB3 SER 45 2HB SER 45 19.394 13.513 -11.414 303 HG SER 45 HG SER 45 18.789 11.406 -10.419 304 H GLY 46 H GLY 46 22.228 15.316 -11.401 305 HA2 GLY 46 1HA GLY 46 20.928 17.821 -10.527 306 HA3 GLY 46 2HA GLY 46 22.605 17.711 -11.040 Start of MODEL 6 1 H1 GLY 1 H GLY 1 9.899 -11.370 12.715 2 HA2 GLY 1 1HA GLY 1 10.259 -9.276 11.392 3 HA3 GLY 1 2HA GLY 1 11.268 -10.259 10.342 4 H SER 2 H SER 2 7.982 -10.400 11.726 5 HA SER 2 HA SER 2 6.823 -11.988 9.783 6 HB2 SER 2 1HB SER 2 5.841 -11.078 12.007 7 HB3 SER 2 2HB SER 2 5.302 -9.712 11.030 8 HG SER 2 HG SER 2 4.760 -12.239 10.021 9 H SER 3 H SER 3 5.741 -11.614 7.863 10 HA SER 3 HA SER 3 6.641 -9.299 6.382 11 HB2 SER 3 1HB SER 3 6.712 -11.426 5.244 12 HB3 SER 3 2HB SER 3 5.005 -11.714 5.577 13 HG SER 3 HG SER 3 4.501 -10.529 3.917 14 H GLY 4 H GLY 4 3.484 -10.762 7.166 15 HA2 GLY 4 1HA GLY 4 1.927 -8.924 8.075 16 HA3 GLY 4 2HA GLY 4 2.215 -8.188 6.506 17 H SER 5 H SER 5 1.543 -9.400 4.596 18 HA SER 5 HA SER 5 -1.037 -10.053 4.432 19 HB2 SER 5 1HB SER 5 0.642 -10.040 2.538 20 HB3 SER 5 2HB SER 5 1.034 -11.703 2.974 21 HG SER 5 HG SER 5 -1.637 -11.367 2.757 22 H SER 6 H SER 6 -2.310 -11.358 5.550 23 HA SER 6 HA SER 6 -1.240 -13.960 6.428 24 HB2 SER 6 1HB SER 6 -2.764 -13.848 8.333 25 HB3 SER 6 2HB SER 6 -1.742 -12.410 8.295 26 HG SER 6 HG SER 6 -3.431 -11.198 7.785 27 H GLY 7 H GLY 7 -2.302 -13.705 3.879 28 HA2 GLY 7 1HA GLY 7 -3.648 -15.528 2.931 29 HA3 GLY 7 2HA GLY 7 -4.848 -15.178 4.167 30 H SER 8 H SER 8 -5.272 -15.283 1.327 31 HA SER 8 HA SER 8 -5.293 -12.939 -0.065 32 HB2 SER 8 1HB SER 8 -6.168 -15.184 -0.838 33 HB3 SER 8 2HB SER 8 -7.668 -14.808 0.008 34 HG SER 8 HG SER 8 -7.561 -12.781 -1.328 35 H SER 9 H SER 9 -5.995 -10.970 0.380 36 HA SER 9 HA SER 9 -8.222 -10.655 2.275 37 HB2 SER 9 1HB SER 9 -6.044 -8.698 1.502 38 HB3 SER 9 2HB SER 9 -7.347 -8.366 2.643 39 HG SER 9 HG SER 9 -6.468 -9.734 4.075 40 H THR 10 H THR 10 -10.079 -9.766 1.629 41 HA THR 10 HA THR 10 -10.386 -9.054 -1.161 42 HB THR 10 HB THR 10 -12.097 -10.437 -0.045 43 HG1 THR 10 HG1 THR 10 -12.610 -8.043 -1.332 44 HG21 THR 10 3HG2 THR 10 -13.067 -8.018 1.423 45 HG22 THR 10 1HG2 THR 10 -11.828 -9.043 2.146 46 HG23 THR 10 2HG2 THR 10 -13.401 -9.723 1.729 47 H LYS 11 H LYS 11 -8.726 -7.234 0.000 48 HA LYS 11 HA LYS 11 -10.164 -4.928 0.930 49 HB2 LYS 11 1HB LYS 11 -7.658 -5.690 1.327 50 HB3 LYS 11 2HB LYS 11 -7.376 -4.733 -0.121 51 HG2 LYS 11 1HG LYS 11 -6.988 -3.298 1.703 52 HG3 LYS 11 2HG LYS 11 -8.561 -2.837 1.047 53 HD2 LYS 11 1HD LYS 11 -8.807 -2.880 3.403 54 HD3 LYS 11 2HD LYS 11 -9.592 -4.341 2.797 55 HE2 LYS 11 1HE LYS 11 -6.724 -4.507 3.554 56 HE3 LYS 11 2HE LYS 11 -7.913 -4.389 4.850 57 HZ1 LYS 11 3HZ LYS 11 -8.629 -6.305 2.838 58 HZ2 LYS 11 1HZ LYS 11 -8.567 -6.477 4.520 59 HZ3 LYS 11 2HZ LYS 11 -7.164 -6.675 3.598 60 H SER 12 H SER 12 -10.069 -2.825 -0.160 61 HA SER 12 HA SER 12 -10.352 -3.142 -3.073 62 HB2 SER 12 1HB SER 12 -11.732 -1.357 -1.086 63 HB3 SER 12 2HB SER 12 -11.686 -0.928 -2.796 64 HG SER 12 HG SER 12 -12.413 -3.375 -2.852 65 H HIS 13 H HIS 13 -9.461 -0.654 -0.676 66 HA HIS 13 HA HIS 13 -7.830 0.707 -2.657 67 HB2 HIS 13 1HB HIS 13 -8.106 1.440 0.255 68 HB3 HIS 13 2HB HIS 13 -7.644 2.482 -1.088 69 HD1 HIS 13 HD1 HIS 13 -9.719 2.647 -2.980 70 HD2 HIS 13 HD2 HIS 13 -10.678 1.799 0.972 71 HE1 HIS 13 HE1 HIS 13 -12.155 3.224 -2.741 72 H GLN 14 H GLN 14 -5.743 0.314 -2.942 73 HA GLN 14 HA GLN 14 -4.192 -0.778 -0.692 74 HB2 GLN 14 1HB GLN 14 -4.812 -2.456 -2.527 75 HB3 GLN 14 2HB GLN 14 -3.702 -1.563 -3.557 76 HG2 GLN 14 1HG GLN 14 -2.023 -1.951 -1.602 77 HG3 GLN 14 2HG GLN 14 -3.129 -3.255 -1.174 78 HE21 GLN 14 1HE2 GLN 14 -0.673 -2.190 -3.299 79 HE22 GLN 14 2HE2 GLN 14 -0.571 -3.619 -4.265 80 H CYS 15 H CYS 15 -2.118 -0.026 -0.447 81 HA CYS 15 HA CYS 15 -1.528 2.495 -1.678 82 HB2 CYS 15 1HB CYS 15 -1.003 1.851 0.720 83 HB3 CYS 15 2HB CYS 15 0.308 0.867 0.080 84 H HIS 16 H HIS 16 0.554 2.979 -2.708 85 HA HIS 16 HA HIS 16 1.408 0.757 -4.440 86 HB2 HIS 16 1HB HIS 16 1.103 3.698 -4.911 87 HB3 HIS 16 2HB HIS 16 2.275 2.790 -5.861 88 HD1 HIS 16 HD1 HIS 16 1.050 0.457 -6.919 89 HD2 HIS 16 HD2 HIS 16 -1.280 3.811 -6.156 90 HE1 HIS 16 HE1 HIS 16 -1.016 0.173 -8.324 91 H GLU 17 H GLU 17 2.433 3.093 -2.124 92 HA GLU 17 HA GLU 17 5.215 3.050 -2.766 93 HB2 GLU 17 1HB GLU 17 4.009 3.745 -0.091 94 HB3 GLU 17 2HB GLU 17 5.542 4.291 -0.756 95 HG2 GLU 17 1HG GLU 17 2.815 5.019 -1.802 96 HG3 GLU 17 2HG GLU 17 3.851 6.045 -0.812 97 H CYS 18 H CYS 18 3.166 1.327 -0.457 98 HA CYS 18 HA CYS 18 5.424 -0.493 0.071 99 HB2 CYS 18 1HB CYS 18 4.445 -0.913 2.289 100 HB3 CYS 18 2HB CYS 18 4.847 0.787 2.073 101 H GLY 19 H GLY 19 1.923 -0.210 -0.338 102 HA2 GLY 19 1HA GLY 19 0.698 -1.760 -1.680 103 HA3 GLY 19 2HA GLY 19 1.898 -2.986 -1.301 104 H ARG 20 H ARG 20 0.188 -0.823 0.922 105 HA ARG 20 HA ARG 20 -0.612 -3.130 2.498 106 HB2 ARG 20 1HB ARG 20 -0.434 -0.194 2.951 107 HB3 ARG 20 2HB ARG 20 -1.612 -1.090 3.901 108 HG2 ARG 20 1HG ARG 20 0.389 -2.666 4.412 109 HG3 ARG 20 2HG ARG 20 1.364 -1.285 3.907 110 HD2 ARG 20 1HD ARG 20 0.494 0.082 5.621 111 HD3 ARG 20 2HD ARG 20 -0.814 -1.050 5.963 112 HE ARG 20 HE ARG 20 0.613 -2.243 7.300 113 HH11 ARG 20 1HH1 ARG 20 2.458 -0.053 5.320 114 HH12 ARG 20 2HH1 ARG 20 3.950 -0.358 6.145 115 HH21 ARG 20 1HH2 ARG 20 2.572 -2.653 8.394 116 HH22 ARG 20 2HH2 ARG 20 4.014 -1.838 7.893 117 H GLY 21 H GLY 21 -2.848 -3.206 3.392 118 HA2 GLY 21 1HA GLY 21 -4.786 -2.427 1.302 119 HA3 GLY 21 2HA GLY 21 -4.915 -3.891 2.265 120 H PHE 22 H PHE 22 -6.389 -1.105 1.837 121 HA PHE 22 HA PHE 22 -7.128 -0.870 4.675 122 HB2 PHE 22 1HB PHE 22 -6.778 1.410 2.717 123 HB3 PHE 22 2HB PHE 22 -7.418 1.568 4.349 124 HD1 PHE 22 HD1 PHE 22 -5.942 1.127 6.296 125 HD2 PHE 22 HD2 PHE 22 -4.455 1.290 2.311 126 HE1 PHE 22 HE1 PHE 22 -3.659 1.426 7.163 127 HE2 PHE 22 HE2 PHE 22 -2.170 1.588 3.172 128 HZ PHE 22 HZ PHE 22 -1.769 1.656 5.601 129 H THR 23 H THR 23 -9.243 -1.023 5.065 130 HA THR 23 HA THR 23 -11.067 -1.617 2.975 131 HB THR 23 HB THR 23 -11.722 -0.917 5.843 132 HG1 THR 23 HG1 THR 23 -11.607 -3.196 6.152 133 HG21 THR 23 3HG2 THR 23 -13.292 -2.797 4.134 134 HG22 THR 23 1HG2 THR 23 -13.524 -1.060 3.939 135 HG23 THR 23 2HG2 THR 23 -13.817 -1.819 5.504 136 H LEU 24 H LEU 24 -10.721 1.190 5.132 137 HA LEU 24 HA LEU 24 -12.737 2.648 3.620 138 HB2 LEU 24 1HB LEU 24 -11.113 3.422 6.039 139 HB3 LEU 24 2HB LEU 24 -12.371 4.416 5.307 140 HG LEU 24 HG LEU 24 -12.851 1.695 6.515 141 HD11 LEU 24 1HD1 LEU 24 -12.067 3.611 8.066 142 HD12 LEU 24 2HD1 LEU 24 -13.504 2.687 8.501 143 HD13 LEU 24 3HD1 LEU 24 -13.670 4.283 7.770 144 HD21 LEU 24 3HD2 LEU 24 -14.776 1.875 5.408 145 HD22 LEU 24 1HD2 LEU 24 -14.452 3.551 4.961 146 HD23 LEU 24 2HD2 LEU 24 -15.184 3.180 6.523 147 H LYS 25 H LYS 25 -12.215 3.810 1.903 148 HA LYS 25 HA LYS 25 -9.800 4.173 0.751 149 HB2 LYS 25 1HB LYS 25 -11.956 4.845 -0.258 150 HB3 LYS 25 2HB LYS 25 -11.994 6.253 0.795 151 HG2 LYS 25 1HG LYS 25 -11.219 7.060 -1.252 152 HG3 LYS 25 2HG LYS 25 -9.768 6.899 -0.259 153 HD2 LYS 25 1HD LYS 25 -9.400 4.658 -1.318 154 HD3 LYS 25 2HD LYS 25 -10.731 5.026 -2.417 155 HE2 LYS 25 1HE LYS 25 -9.454 7.131 -3.026 156 HE3 LYS 25 2HE LYS 25 -8.086 6.437 -2.157 157 HZ1 LYS 25 3HZ LYS 25 -9.382 5.465 -4.625 158 HZ2 LYS 25 1HZ LYS 25 -8.450 4.429 -3.665 159 HZ3 LYS 25 2HZ LYS 25 -7.748 5.806 -4.351 160 H SER 26 H SER 26 -11.236 6.316 3.186 161 HA SER 26 HA SER 26 -9.345 8.324 3.236 162 HB2 SER 26 1HB SER 26 -11.438 8.384 4.536 163 HB3 SER 26 2HB SER 26 -10.801 7.143 5.615 164 HG SER 26 HG SER 26 -9.045 8.681 6.024 165 H HIS 27 H HIS 27 -9.368 5.384 5.255 166 HA HIS 27 HA HIS 27 -7.115 5.654 6.712 167 HB2 HIS 27 1HB HIS 27 -8.209 3.233 5.302 168 HB3 HIS 27 2HB HIS 27 -6.768 3.125 6.309 169 HD1 HIS 27 HD1 HIS 27 -9.378 1.623 7.025 170 HD2 HIS 27 HD2 HIS 27 -8.311 5.345 8.529 171 HE1 HIS 27 HE1 HIS 27 -10.641 1.862 9.187 172 H LEU 28 H LEU 28 -7.064 4.102 3.497 173 HA LEU 28 HA LEU 28 -4.325 3.935 3.195 174 HB2 LEU 28 1HB LEU 28 -5.729 2.814 1.653 175 HB3 LEU 28 2HB LEU 28 -6.515 4.316 1.170 176 HG LEU 28 HG LEU 28 -4.396 5.031 0.104 177 HD11 LEU 28 1HD1 LEU 28 -2.911 3.636 1.523 178 HD12 LEU 28 2HD1 LEU 28 -2.591 3.485 -0.205 179 HD13 LEU 28 3HD1 LEU 28 -3.472 2.214 0.643 180 HD21 LEU 28 3HD2 LEU 28 -6.203 3.890 -1.151 181 HD22 LEU 28 1HD2 LEU 28 -5.381 2.354 -0.874 182 HD23 LEU 28 2HD2 LEU 28 -4.598 3.613 -1.830 183 H ASN 29 H ASN 29 -6.405 6.492 1.820 184 HA ASN 29 HA ASN 29 -4.553 8.159 0.756 185 HB2 ASN 29 1HB ASN 29 -7.161 8.640 2.117 186 HB3 ASN 29 2HB ASN 29 -6.153 10.040 1.761 187 HD21 ASN 29 1HD2 ASN 29 -8.087 7.493 0.455 188 HD22 ASN 29 2HD2 ASN 29 -8.119 8.068 -1.174 189 H GLN 30 H GLN 30 -5.652 8.341 4.146 190 HA GLN 30 HA GLN 30 -3.750 10.279 4.920 191 HB2 GLN 30 1HB GLN 30 -5.925 9.579 6.104 192 HB3 GLN 30 2HB GLN 30 -4.974 8.274 6.800 193 HG2 GLN 30 1HG GLN 30 -3.661 9.717 8.045 194 HG3 GLN 30 2HG GLN 30 -4.049 11.104 7.029 195 HE21 GLN 30 1HE2 GLN 30 -6.275 11.897 7.127 196 HE22 GLN 30 2HE2 GLN 30 -7.124 11.802 8.628 197 H HIS 31 H HIS 31 -3.640 6.808 4.680 198 HA HIS 31 HA HIS 31 -1.369 6.377 6.319 199 HB2 HIS 31 1HB HIS 31 -2.447 4.390 5.953 200 HB3 HIS 31 2HB HIS 31 -2.879 4.805 4.297 201 HD1 HIS 31 HD1 HIS 31 -0.185 3.228 6.338 202 HD2 HIS 31 HD2 HIS 31 -0.965 4.123 2.356 203 HE1 HIS 31 HE1 HIS 31 1.534 1.958 5.014 204 H GLN 32 H GLN 32 -1.758 6.848 2.824 205 HA GLN 32 HA GLN 32 0.803 6.425 1.946 206 HB2 GLN 32 1HB GLN 32 -1.175 8.527 1.062 207 HB3 GLN 32 2HB GLN 32 0.308 8.160 0.192 208 HG2 GLN 32 1HG GLN 32 -0.475 5.829 -0.072 209 HG3 GLN 32 2HG GLN 32 -1.995 6.290 0.694 210 HE21 GLN 32 1HE2 GLN 32 -2.051 5.203 -1.777 211 HE22 GLN 32 2HE2 GLN 32 -2.471 6.397 -2.952 212 H ARG 33 H ARG 33 -0.304 8.895 4.044 213 HA ARG 33 HA ARG 33 1.526 10.942 3.566 214 HB2 ARG 33 1HB ARG 33 0.247 10.046 6.152 215 HB3 ARG 33 2HB ARG 33 1.156 11.541 5.972 216 HG2 ARG 33 1HG ARG 33 -0.461 12.245 4.223 217 HG3 ARG 33 2HG ARG 33 -1.409 10.801 4.584 218 HD2 ARG 33 1HD ARG 33 -1.762 11.544 6.849 219 HD3 ARG 33 2HD ARG 33 -0.687 12.919 6.603 220 HE ARG 33 HE ARG 33 -2.952 12.820 4.816 221 HH11 ARG 33 1HH1 ARG 33 -1.713 13.956 7.864 222 HH12 ARG 33 2HH1 ARG 33 -2.861 15.247 7.998 223 HH21 ARG 33 1HH2 ARG 33 -4.469 14.515 4.980 224 HH22 ARG 33 2HH2 ARG 33 -4.429 15.563 6.358 225 H ILE 34 H ILE 34 1.874 7.926 5.319 226 HA ILE 34 HA ILE 34 4.280 8.496 6.658 227 HB ILE 34 HB ILE 34 4.500 6.175 7.051 228 HG12 ILE 34 1HG1 ILE 34 2.546 5.659 4.800 229 HG13 ILE 34 2HG1 ILE 34 4.293 5.504 4.649 230 HG21 ILE 34 1HG2 ILE 34 2.742 6.523 8.391 231 HG22 ILE 34 2HG2 ILE 34 1.838 7.372 7.138 232 HG23 ILE 34 3HG2 ILE 34 1.828 5.610 7.191 233 HD11 ILE 34 3HD1 ILE 34 4.124 3.844 6.582 234 HD12 ILE 34 1HD1 ILE 34 2.393 3.831 6.244 235 HD13 ILE 34 2HD1 ILE 34 3.539 3.333 4.999 236 H HIS 35 H HIS 35 3.679 8.267 3.378 237 HA HIS 35 HA HIS 35 6.464 7.514 2.790 238 HB2 HIS 35 1HB HIS 35 4.103 7.534 0.898 239 HB3 HIS 35 2HB HIS 35 5.724 6.941 0.546 240 HD1 HIS 35 HD1 HIS 35 6.416 4.978 2.535 241 HD2 HIS 35 HD2 HIS 35 2.457 5.459 1.367 242 HE1 HIS 35 HE1 HIS 35 5.268 2.827 3.148 243 H THR 36 H THR 36 3.992 9.947 2.346 244 HA THR 36 HA THR 36 5.055 11.549 0.386 245 HB THR 36 HB THR 36 3.939 13.452 1.448 246 HG1 THR 36 HG1 THR 36 3.364 11.723 3.633 247 HG21 THR 36 3HG2 THR 36 2.363 12.244 0.280 248 HG22 THR 36 1HG2 THR 36 1.669 12.205 1.900 249 HG23 THR 36 2HG2 THR 36 2.558 10.810 1.288 250 H GLY 37 H GLY 37 6.909 12.610 0.146 251 HA2 GLY 37 1HA GLY 37 8.199 14.379 1.636 252 HA3 GLY 37 2HA GLY 37 8.682 12.897 2.448 253 H GLU 38 H GLU 38 10.859 13.631 1.844 254 HA GLU 38 HA GLU 38 11.504 12.878 -0.932 255 HB2 GLU 38 1HB GLU 38 12.636 15.029 0.829 256 HB3 GLU 38 2HB GLU 38 13.598 14.347 -0.474 257 HG2 GLU 38 1HG GLU 38 10.854 15.319 -1.080 258 HG3 GLU 38 2HG GLU 38 12.144 16.495 -0.836 259 H LYS 39 H LYS 39 13.996 12.350 -1.039 260 HA LYS 39 HA LYS 39 15.347 10.505 -0.683 261 HB2 LYS 39 1HB LYS 39 15.482 12.256 1.746 262 HB3 LYS 39 2HB LYS 39 16.440 10.783 1.676 263 HG2 LYS 39 1HG LYS 39 16.573 12.701 -0.598 264 HG3 LYS 39 2HG LYS 39 17.435 13.071 0.898 265 HD2 LYS 39 1HD LYS 39 19.068 11.905 -0.186 266 HD3 LYS 39 2HD LYS 39 18.244 10.561 0.608 267 HE2 LYS 39 1HE LYS 39 17.327 9.795 -1.339 268 HE3 LYS 39 2HE LYS 39 17.272 11.398 -2.071 269 HZ1 LYS 39 3HZ LYS 39 18.917 9.903 -3.103 270 HZ2 LYS 39 1HZ LYS 39 19.762 9.840 -1.639 271 HZ3 LYS 39 2HZ LYS 39 19.618 11.306 -2.469 272 HA PRO 40 HA PRO 40 12.130 8.244 1.951 273 HB2 PRO 40 1HB PRO 40 11.041 6.769 -0.052 274 HB3 PRO 40 2HB PRO 40 10.433 8.364 0.407 275 HG2 PRO 40 1HG PRO 40 12.252 7.606 -1.846 276 HG3 PRO 40 2HG PRO 40 10.883 8.733 -1.845 277 HD2 PRO 40 1HD PRO 40 13.456 9.565 -1.695 278 HD3 PRO 40 2HD PRO 40 12.124 10.435 -0.907 279 H SER 41 H SER 41 13.511 6.901 2.989 280 HA SER 41 HA SER 41 15.534 5.357 1.953 281 HB2 SER 41 1HB SER 41 15.554 4.168 4.009 282 HB3 SER 41 2HB SER 41 14.957 5.779 4.406 283 HG SER 41 HG SER 41 12.793 4.652 3.973 284 H GLY 42 H GLY 42 15.661 3.578 0.743 285 HA2 GLY 42 1HA GLY 42 13.202 1.973 0.399 286 HA3 GLY 42 2HA GLY 42 14.306 2.327 -0.922 287 HA PRO 43 HA PRO 43 16.293 -1.508 -0.130 288 HB2 PRO 43 1HB PRO 43 18.712 -1.001 -1.254 289 HB3 PRO 43 2HB PRO 43 17.249 -1.276 -2.206 290 HG2 PRO 43 1HG PRO 43 18.564 1.307 -1.458 291 HG3 PRO 43 2HG PRO 43 17.872 0.814 -3.014 292 HD2 PRO 43 1HD PRO 43 16.554 2.418 -1.276 293 HD3 PRO 43 2HD PRO 43 15.715 1.274 -2.343 294 H SER 44 H SER 44 16.323 -1.191 2.203 295 HA SER 44 HA SER 44 18.735 -0.019 3.339 296 HB2 SER 44 1HB SER 44 16.121 -0.976 4.442 297 HB3 SER 44 2HB SER 44 17.514 -0.866 5.518 298 HG SER 44 HG SER 44 16.030 1.061 5.170 299 H SER 45 H SER 45 17.045 -3.153 3.399 300 HA SER 45 HA SER 45 19.643 -4.474 3.700 301 HB2 SER 45 1HB SER 45 17.328 -4.634 5.579 302 HB3 SER 45 2HB SER 45 18.269 -6.097 5.290 303 HG SER 45 HG SER 45 20.078 -5.077 6.053 304 H GLY 46 H GLY 46 19.464 -6.866 3.313 305 HA2 GLY 46 1HA GLY 46 18.667 -7.560 0.859 306 HA3 GLY 46 2HA GLY 46 18.588 -8.706 2.188 Start of MODEL 7 1 H1 GLY 1 H GLY 1 6.942 -3.605 -4.224 2 HA2 GLY 1 1HA GLY 1 5.907 -4.537 -6.764 3 HA3 GLY 1 2HA GLY 1 7.497 -5.163 -6.352 4 H SER 2 H SER 2 4.356 -5.941 -6.324 5 HA SER 2 HA SER 2 4.747 -8.062 -4.418 6 HB2 SER 2 1HB SER 2 4.052 -6.423 -2.824 7 HB3 SER 2 2HB SER 2 2.755 -5.855 -3.875 8 HG SER 2 HG SER 2 1.527 -7.433 -3.207 9 H SER 3 H SER 3 3.675 -9.825 -5.058 10 HA SER 3 HA SER 3 1.562 -9.480 -7.083 11 HB2 SER 3 1HB SER 3 3.783 -11.457 -6.805 12 HB3 SER 3 2HB SER 3 2.276 -11.995 -7.545 13 HG SER 3 HG SER 3 2.559 -9.986 -8.878 14 H GLY 4 H GLY 4 -0.194 -9.425 -5.698 15 HA2 GLY 4 1HA GLY 4 -1.757 -10.206 -4.189 16 HA3 GLY 4 2HA GLY 4 -1.540 -11.704 -5.080 17 H SER 5 H SER 5 -0.628 -9.895 -2.231 18 HA SER 5 HA SER 5 1.290 -11.418 -1.055 19 HB2 SER 5 1HB SER 5 0.283 -10.788 1.139 20 HB3 SER 5 2HB SER 5 0.418 -9.428 0.025 21 HG SER 5 HG SER 5 -1.619 -9.319 0.818 22 H SER 6 H SER 6 1.102 -13.023 0.737 23 HA SER 6 HA SER 6 -0.414 -15.284 -0.178 24 HB2 SER 6 1HB SER 6 0.656 -16.438 1.778 25 HB3 SER 6 2HB SER 6 1.806 -15.680 0.677 26 HG SER 6 HG SER 6 2.228 -15.259 2.920 27 H GLY 7 H GLY 7 -2.577 -14.576 0.090 28 HA2 GLY 7 1HA GLY 7 -4.539 -14.967 1.318 29 HA3 GLY 7 2HA GLY 7 -3.577 -15.051 2.786 30 H SER 8 H SER 8 -5.874 -13.684 2.928 31 HA SER 8 HA SER 8 -6.867 -11.629 3.202 32 HB2 SER 8 1HB SER 8 -4.134 -11.228 4.435 33 HB3 SER 8 2HB SER 8 -5.489 -10.124 4.668 34 HG SER 8 HG SER 8 -6.356 -12.573 5.171 35 H SER 9 H SER 9 -5.987 -11.823 0.608 36 HA SER 9 HA SER 9 -4.885 -9.142 0.071 37 HB2 SER 9 1HB SER 9 -4.105 -10.056 -2.099 38 HB3 SER 9 2HB SER 9 -3.385 -10.892 -0.724 39 HG SER 9 HG SER 9 -5.710 -11.838 -2.030 40 H THR 10 H THR 10 -7.580 -9.406 0.603 41 HA THR 10 HA THR 10 -8.791 -9.057 -2.063 42 HB THR 10 HB THR 10 -10.976 -9.639 -0.969 43 HG1 THR 10 HG1 THR 10 -10.516 -10.996 1.036 44 HG21 THR 10 3HG2 THR 10 -9.521 -11.248 -2.285 45 HG22 THR 10 1HG2 THR 10 -10.678 -11.981 -1.175 46 HG23 THR 10 2HG2 THR 10 -8.974 -11.877 -0.731 47 H LYS 11 H LYS 11 -7.463 -6.975 -0.709 48 HA LYS 11 HA LYS 11 -9.443 -5.340 0.616 49 HB2 LYS 11 1HB LYS 11 -6.802 -5.446 0.913 50 HB3 LYS 11 2HB LYS 11 -6.855 -4.209 -0.336 51 HG2 LYS 11 1HG LYS 11 -6.810 -3.083 1.738 52 HG3 LYS 11 2HG LYS 11 -8.462 -2.948 1.129 53 HD2 LYS 11 1HD LYS 11 -8.760 -3.505 3.370 54 HD3 LYS 11 2HD LYS 11 -8.919 -5.057 2.542 55 HE2 LYS 11 1HE LYS 11 -6.357 -5.238 2.986 56 HE3 LYS 11 2HE LYS 11 -6.672 -4.019 4.220 57 HZ1 LYS 11 3HZ LYS 11 -7.580 -6.806 4.089 58 HZ2 LYS 11 1HZ LYS 11 -8.551 -5.672 4.886 59 HZ3 LYS 11 2HZ LYS 11 -6.963 -5.936 5.402 60 H SER 12 H SER 12 -10.099 -3.242 -0.132 61 HA SER 12 HA SER 12 -10.602 -3.230 -2.991 62 HB2 SER 12 1HB SER 12 -11.668 -1.673 -0.654 63 HB3 SER 12 2HB SER 12 -11.935 -1.099 -2.300 64 HG SER 12 HG SER 12 -12.869 -3.439 -1.053 65 H HIS 13 H HIS 13 -9.105 -1.106 -0.572 66 HA HIS 13 HA HIS 13 -7.821 0.370 -2.774 67 HB2 HIS 13 1HB HIS 13 -8.132 1.386 0.047 68 HB3 HIS 13 2HB HIS 13 -7.755 2.307 -1.407 69 HD1 HIS 13 HD1 HIS 13 -9.840 2.215 -3.255 70 HD2 HIS 13 HD2 HIS 13 -10.731 1.568 0.751 71 HE1 HIS 13 HE1 HIS 13 -12.310 2.633 -3.039 72 H GLN 14 H GLN 14 -5.802 -0.293 -3.079 73 HA GLN 14 HA GLN 14 -4.189 -1.014 -0.723 74 HB2 GLN 14 1HB GLN 14 -4.431 -2.921 -2.147 75 HB3 GLN 14 2HB GLN 14 -4.041 -1.976 -3.579 76 HG2 GLN 14 1HG GLN 14 -1.759 -1.648 -2.695 77 HG3 GLN 14 2HG GLN 14 -2.168 -2.696 -1.337 78 HE21 GLN 14 1HE2 GLN 14 -1.731 -4.771 -1.549 79 HE22 GLN 14 2HE2 GLN 14 -1.442 -5.601 -3.036 80 H CYS 15 H CYS 15 -2.205 -0.094 -0.427 81 HA CYS 15 HA CYS 15 -1.726 2.425 -1.644 82 HB2 CYS 15 1HB CYS 15 -1.068 1.802 0.693 83 HB3 CYS 15 2HB CYS 15 0.199 0.786 0.013 84 H HIS 16 H HIS 16 0.387 3.016 -2.651 85 HA HIS 16 HA HIS 16 1.186 0.935 -4.575 86 HB2 HIS 16 1HB HIS 16 1.047 3.936 -4.817 87 HB3 HIS 16 2HB HIS 16 1.951 2.948 -5.960 88 HD1 HIS 16 HD1 HIS 16 0.319 0.876 -6.971 89 HD2 HIS 16 HD2 HIS 16 -1.466 4.395 -5.671 90 HE1 HIS 16 HE1 HIS 16 -1.941 0.930 -8.073 91 H GLU 17 H GLU 17 2.298 3.210 -2.199 92 HA GLU 17 HA GLU 17 5.058 3.128 -2.899 93 HB2 GLU 17 1HB GLU 17 3.920 3.758 -0.177 94 HB3 GLU 17 2HB GLU 17 5.453 4.293 -0.850 95 HG2 GLU 17 1HG GLU 17 2.742 5.097 -1.878 96 HG3 GLU 17 2HG GLU 17 3.749 6.063 -0.802 97 H CYS 18 H CYS 18 3.081 1.427 -0.495 98 HA CYS 18 HA CYS 18 5.312 -0.461 -0.115 99 HB2 CYS 18 1HB CYS 18 4.420 -0.917 2.118 100 HB3 CYS 18 2HB CYS 18 4.773 0.798 1.928 101 H GLY 19 H GLY 19 1.806 -0.126 -0.428 102 HA2 GLY 19 1HA GLY 19 0.548 -1.634 -1.799 103 HA3 GLY 19 2HA GLY 19 1.724 -2.888 -1.437 104 H ARG 20 H ARG 20 0.429 -0.810 1.049 105 HA ARG 20 HA ARG 20 -0.463 -3.043 2.577 106 HB2 ARG 20 1HB ARG 20 -0.390 -0.096 2.918 107 HB3 ARG 20 2HB ARG 20 -1.575 -0.973 3.877 108 HG2 ARG 20 1HG ARG 20 0.410 -2.480 4.540 109 HG3 ARG 20 2HG ARG 20 1.408 -1.152 3.944 110 HD2 ARG 20 1HD ARG 20 0.144 0.374 5.467 111 HD3 ARG 20 2HD ARG 20 -0.650 -1.048 6.143 112 HE ARG 20 HE ARG 20 2.076 -0.193 6.590 113 HH11 ARG 20 1HH1 ARG 20 -0.231 -2.792 6.793 114 HH12 ARG 20 2HH1 ARG 20 0.657 -3.660 8.001 115 HH21 ARG 20 1HH2 ARG 20 3.255 -1.327 8.180 116 HH22 ARG 20 2HH2 ARG 20 2.639 -2.825 8.790 117 H GLY 21 H GLY 21 -2.768 -2.774 3.655 118 HA2 GLY 21 1HA GLY 21 -4.720 -2.320 1.485 119 HA3 GLY 21 2HA GLY 21 -4.791 -3.748 2.507 120 H PHE 22 H PHE 22 -6.410 -1.087 1.984 121 HA PHE 22 HA PHE 22 -7.130 -0.759 4.814 122 HB2 PHE 22 1HB PHE 22 -6.872 1.491 2.807 123 HB3 PHE 22 2HB PHE 22 -7.445 1.654 4.464 124 HD1 PHE 22 HD2 PHE 22 -4.519 1.024 2.342 125 HD2 PHE 22 HD1 PHE 22 -5.925 1.666 6.308 126 HE1 PHE 22 HE2 PHE 22 -2.206 1.385 3.100 127 HE2 PHE 22 HE1 PHE 22 -3.614 2.029 7.072 128 HZ PHE 22 HZ PHE 22 -1.751 1.887 5.468 129 H THR 23 H THR 23 -9.230 -1.029 5.185 130 HA THR 23 HA THR 23 -11.039 -1.751 3.162 131 HB THR 23 HB THR 23 -11.658 -0.817 5.972 132 HG1 THR 23 HG1 THR 23 -11.899 -3.315 6.017 133 HG21 THR 23 3HG2 THR 23 -13.380 -2.702 4.436 134 HG22 THR 23 1HG2 THR 23 -13.500 -0.978 4.087 135 HG23 THR 23 2HG2 THR 23 -13.812 -1.571 5.718 136 H LEU 24 H LEU 24 -10.763 1.256 5.045 137 HA LEU 24 HA LEU 24 -12.718 2.534 3.291 138 HB2 LEU 24 1HB LEU 24 -11.375 3.447 5.828 139 HB3 LEU 24 2HB LEU 24 -12.487 4.443 4.891 140 HG LEU 24 HG LEU 24 -13.276 1.786 6.066 141 HD11 LEU 24 1HD1 LEU 24 -12.470 3.693 7.687 142 HD12 LEU 24 2HD1 LEU 24 -13.920 2.753 8.035 143 HD13 LEU 24 3HD1 LEU 24 -14.062 4.363 7.329 144 HD21 LEU 24 3HD2 LEU 24 -15.268 2.167 5.150 145 HD22 LEU 24 1HD2 LEU 24 -14.503 3.458 4.223 146 HD23 LEU 24 2HD2 LEU 24 -15.305 3.826 5.750 147 H LYS 25 H LYS 25 -12.106 3.698 1.602 148 HA LYS 25 HA LYS 25 -9.601 4.028 0.622 149 HB2 LYS 25 1HB LYS 25 -11.627 4.612 -0.627 150 HB3 LYS 25 2HB LYS 25 -11.863 6.023 0.396 151 HG2 LYS 25 1HG LYS 25 -10.911 6.886 -1.538 152 HG3 LYS 25 2HG LYS 25 -9.550 6.763 -0.421 153 HD2 LYS 25 1HD LYS 25 -8.688 4.871 -1.505 154 HD3 LYS 25 2HD LYS 25 -10.205 4.557 -2.350 155 HE2 LYS 25 1HE LYS 25 -8.677 5.453 -3.941 156 HE3 LYS 25 2HE LYS 25 -9.859 6.710 -3.582 157 HZ1 LYS 25 3HZ LYS 25 -7.015 6.590 -2.919 158 HZ2 LYS 25 1HZ LYS 25 -8.042 7.352 -1.811 159 HZ3 LYS 25 2HZ LYS 25 -7.957 7.908 -3.406 160 H SER 26 H SER 26 -11.283 6.352 2.727 161 HA SER 26 HA SER 26 -9.426 8.358 2.866 162 HB2 SER 26 1HB SER 26 -10.269 8.767 5.194 163 HB3 SER 26 2HB SER 26 -11.548 8.569 3.996 164 HG SER 26 HG SER 26 -12.217 6.878 5.039 165 H HIS 27 H HIS 27 -9.563 5.545 5.056 166 HA HIS 27 HA HIS 27 -7.410 5.951 6.637 167 HB2 HIS 27 1HB HIS 27 -8.462 3.438 5.377 168 HB3 HIS 27 2HB HIS 27 -7.033 3.382 6.405 169 HD1 HIS 27 HD1 HIS 27 -9.775 2.020 7.116 170 HD2 HIS 27 HD2 HIS 27 -8.464 5.699 8.532 171 HE1 HIS 27 HE1 HIS 27 -11.029 2.400 9.262 172 H LEU 28 H LEU 28 -7.148 4.130 3.577 173 HA LEU 28 HA LEU 28 -4.433 3.884 3.422 174 HB2 LEU 28 1HB LEU 28 -5.757 2.815 1.791 175 HB3 LEU 28 2HB LEU 28 -6.475 4.336 1.266 176 HG LEU 28 HG LEU 28 -4.248 4.989 0.349 177 HD11 LEU 28 1HD1 LEU 28 -2.412 3.733 0.568 178 HD12 LEU 28 2HD1 LEU 28 -3.288 2.231 0.272 179 HD13 LEU 28 3HD1 LEU 28 -3.282 2.945 1.884 180 HD21 LEU 28 3HD2 LEU 28 -6.207 3.373 -0.727 181 HD22 LEU 28 1HD2 LEU 28 -4.715 2.503 -1.083 182 HD23 LEU 28 2HD2 LEU 28 -4.911 4.173 -1.618 183 H ASN 29 H ASN 29 -6.296 6.558 1.965 184 HA ASN 29 HA ASN 29 -4.310 8.113 0.970 185 HB2 ASN 29 1HB ASN 29 -6.929 8.743 2.242 186 HB3 ASN 29 2HB ASN 29 -5.827 10.083 1.936 187 HD21 ASN 29 1HD2 ASN 29 -8.433 8.858 0.733 188 HD22 ASN 29 2HD2 ASN 29 -8.149 8.984 -0.967 189 H GLN 30 H GLN 30 -5.541 8.435 4.305 190 HA GLN 30 HA GLN 30 -3.635 10.258 5.197 191 HB2 GLN 30 1HB GLN 30 -5.777 9.490 6.357 192 HB3 GLN 30 2HB GLN 30 -4.843 8.119 6.942 193 HG2 GLN 30 1HG GLN 30 -3.445 9.481 8.238 194 HG3 GLN 30 2HG GLN 30 -3.961 10.946 7.404 195 HE21 GLN 30 1HE2 GLN 30 -5.337 8.279 9.297 196 HE22 GLN 30 2HE2 GLN 30 -6.430 9.261 10.206 197 H HIS 31 H HIS 31 -3.504 6.759 4.955 198 HA HIS 31 HA HIS 31 -1.156 6.379 6.485 199 HB2 HIS 31 1HB HIS 31 -2.222 4.374 6.192 200 HB3 HIS 31 2HB HIS 31 -2.736 4.764 4.553 201 HD1 HIS 31 HD1 HIS 31 0.113 3.301 6.484 202 HD2 HIS 31 HD2 HIS 31 -0.952 4.020 2.533 203 HE1 HIS 31 HE1 HIS 31 1.773 2.019 5.095 204 H GLN 32 H GLN 32 -1.635 6.491 2.953 205 HA GLN 32 HA GLN 32 0.888 6.189 2.030 206 HB2 GLN 32 1HB GLN 32 -1.358 7.945 1.131 207 HB3 GLN 32 2HB GLN 32 0.201 8.080 0.329 208 HG2 GLN 32 1HG GLN 32 0.117 5.872 -0.451 209 HG3 GLN 32 2HG GLN 32 -1.186 5.443 0.657 210 HE21 GLN 32 1HE2 GLN 32 -2.175 4.620 -1.321 211 HE22 GLN 32 2HE2 GLN 32 -3.077 5.707 -2.315 212 H ARG 33 H ARG 33 -0.294 8.834 3.914 213 HA ARG 33 HA ARG 33 1.506 10.852 3.301 214 HB2 ARG 33 1HB ARG 33 0.297 10.131 5.976 215 HB3 ARG 33 2HB ARG 33 1.132 11.641 5.637 216 HG2 ARG 33 1HG ARG 33 -0.555 12.105 3.869 217 HG3 ARG 33 2HG ARG 33 -1.427 10.663 4.394 218 HD2 ARG 33 1HD ARG 33 -2.519 12.261 5.614 219 HD3 ARG 33 2HD ARG 33 -1.246 11.819 6.751 220 HE ARG 33 HE ARG 33 -0.220 13.886 5.257 221 HH11 ARG 33 1HH1 ARG 33 -2.973 13.401 7.332 222 HH12 ARG 33 2HH1 ARG 33 -3.038 15.053 7.850 223 HH21 ARG 33 1HH2 ARG 33 -0.295 16.064 5.932 224 HH22 ARG 33 2HH2 ARG 33 -1.515 16.567 7.053 225 H ILE 34 H ILE 34 1.867 8.142 5.555 226 HA ILE 34 HA ILE 34 4.213 8.747 6.809 227 HB ILE 34 HB ILE 34 4.609 6.418 7.126 228 HG12 ILE 34 1HG1 ILE 34 2.672 5.850 4.875 229 HG13 ILE 34 2HG1 ILE 34 4.422 5.824 4.692 230 HG21 ILE 34 1HG2 ILE 34 1.897 5.785 7.153 231 HG22 ILE 34 2HG2 ILE 34 2.837 6.493 8.465 232 HG23 ILE 34 3HG2 ILE 34 1.959 7.536 7.347 233 HD11 ILE 34 3HD1 ILE 34 2.621 3.844 5.847 234 HD12 ILE 34 1HD1 ILE 34 4.227 3.652 5.145 235 HD13 ILE 34 2HD1 ILE 34 4.054 4.168 6.822 236 H HIS 35 H HIS 35 3.764 7.845 3.475 237 HA HIS 35 HA HIS 35 6.592 7.440 3.002 238 HB2 HIS 35 1HB HIS 35 4.364 7.654 0.970 239 HB3 HIS 35 2HB HIS 35 5.969 6.976 0.716 240 HD1 HIS 35 HD1 HIS 35 6.362 4.926 2.736 241 HD2 HIS 35 HD2 HIS 35 2.590 5.640 1.147 242 HE1 HIS 35 HE1 HIS 35 5.050 2.820 3.145 243 H THR 36 H THR 36 4.176 9.935 2.508 244 HA THR 36 HA THR 36 6.133 11.641 1.157 245 HB THR 36 HB THR 36 3.802 11.439 0.247 246 HG1 THR 36 HG1 THR 36 4.152 14.118 1.013 247 HG21 THR 36 3HG2 THR 36 2.038 11.714 1.577 248 HG22 THR 36 1HG2 THR 36 2.556 13.359 1.947 249 HG23 THR 36 2HG2 THR 36 3.118 12.013 2.939 250 H GLY 37 H GLY 37 5.928 14.055 1.821 251 HA2 GLY 37 1HA GLY 37 5.348 15.453 3.829 252 HA3 GLY 37 2HA GLY 37 6.081 14.163 4.770 253 H GLU 38 H GLU 38 8.388 13.736 4.406 254 HA GLU 38 HA GLU 38 9.813 16.201 3.643 255 HB2 GLU 38 1HB GLU 38 10.519 14.173 5.770 256 HB3 GLU 38 2HB GLU 38 11.553 15.510 5.286 257 HG2 GLU 38 1HG GLU 38 10.112 17.108 6.186 258 HG3 GLU 38 2HG GLU 38 8.762 15.978 6.265 259 H LYS 39 H LYS 39 10.326 15.673 1.555 260 HA LYS 39 HA LYS 39 10.986 13.370 0.354 261 HB2 LYS 39 1HB LYS 39 12.636 14.671 -1.042 262 HB3 LYS 39 2HB LYS 39 11.029 15.378 -0.923 263 HG2 LYS 39 1HG LYS 39 12.264 17.242 -0.570 264 HG3 LYS 39 2HG LYS 39 12.157 16.671 1.097 265 HD2 LYS 39 1HD LYS 39 14.338 15.404 0.577 266 HD3 LYS 39 2HD LYS 39 14.459 16.478 -0.819 267 HE2 LYS 39 1HE LYS 39 15.711 17.438 0.983 268 HE3 LYS 39 2HE LYS 39 14.263 18.413 0.733 269 HZ1 LYS 39 3HZ LYS 39 14.520 16.306 2.809 270 HZ2 LYS 39 1HZ LYS 39 13.233 17.388 2.615 271 HZ3 LYS 39 2HZ LYS 39 14.752 17.958 3.093 272 HA PRO 40 HA PRO 40 14.486 11.576 2.325 273 HB2 PRO 40 1HB PRO 40 15.435 10.075 0.272 274 HB3 PRO 40 2HB PRO 40 13.971 9.658 1.170 275 HG2 PRO 40 1HG PRO 40 14.244 11.025 -1.479 276 HG3 PRO 40 2HG PRO 40 13.110 9.753 -0.988 277 HD2 PRO 40 1HD PRO 40 12.404 12.364 -1.116 278 HD3 PRO 40 2HD PRO 40 11.701 11.241 0.066 279 H SER 41 H SER 41 16.898 10.970 1.514 280 HA SER 41 HA SER 41 18.976 11.760 1.030 281 HB2 SER 41 1HB SER 41 17.534 13.575 -0.918 282 HB3 SER 41 2HB SER 41 19.258 13.205 -0.921 283 HG SER 41 HG SER 41 17.951 11.946 -2.411 284 H GLY 42 H GLY 42 17.817 12.777 3.287 285 HA2 GLY 42 1HA GLY 42 19.368 14.843 4.080 286 HA3 GLY 42 2HA GLY 42 18.021 15.662 3.304 287 HA PRO 43 HA PRO 43 16.041 13.295 7.011 288 HB2 PRO 43 1HB PRO 43 17.711 11.916 8.647 289 HB3 PRO 43 2HB PRO 43 16.951 11.196 7.222 290 HG2 PRO 43 1HG PRO 43 19.720 12.286 7.544 291 HG3 PRO 43 2HG PRO 43 19.189 10.804 6.729 292 HD2 PRO 43 1HD PRO 43 19.793 13.072 5.379 293 HD3 PRO 43 2HD PRO 43 18.553 11.930 4.821 294 H SER 44 H SER 44 19.168 14.807 7.311 295 HA SER 44 HA SER 44 20.091 16.167 8.914 296 HB2 SER 44 1HB SER 44 18.778 18.144 9.340 297 HB3 SER 44 2HB SER 44 18.435 17.609 7.695 298 HG SER 44 HG SER 44 16.742 16.425 9.404 299 H SER 45 H SER 45 19.373 13.745 10.048 300 HA SER 45 HA SER 45 18.168 14.483 12.627 301 HB2 SER 45 1HB SER 45 18.302 11.946 11.065 302 HB3 SER 45 2HB SER 45 18.283 11.826 12.824 303 HG SER 45 HG SER 45 16.365 13.122 12.776 304 H GLY 46 H GLY 46 19.337 14.454 14.456 305 HA2 GLY 46 1HA GLY 46 22.146 13.576 14.232 306 HA3 GLY 46 2HA GLY 46 21.577 14.845 15.307 Start of MODEL 8 1 H1 GLY 1 H GLY 1 2.996 -18.648 -4.895 2 HA2 GLY 1 1HA GLY 1 2.719 -18.770 -2.258 3 HA3 GLY 1 2HA GLY 1 4.201 -17.831 -2.367 4 H SER 2 H SER 2 4.126 -15.705 -3.042 5 HA SER 2 HA SER 2 1.516 -14.457 -2.824 6 HB2 SER 2 1HB SER 2 4.238 -13.175 -3.165 7 HB3 SER 2 2HB SER 2 2.744 -12.352 -2.716 8 HG SER 2 HG SER 2 4.283 -14.178 -1.218 9 H SER 3 H SER 3 1.744 -15.990 -5.129 10 HA SER 3 HA SER 3 2.339 -14.206 -7.340 11 HB2 SER 3 1HB SER 3 1.774 -16.136 -8.762 12 HB3 SER 3 2HB SER 3 2.948 -16.578 -7.522 13 HG SER 3 HG SER 3 0.766 -17.095 -6.354 14 H GLY 4 H GLY 4 0.661 -14.203 -9.183 15 HA2 GLY 4 1HA GLY 4 -1.573 -14.003 -9.895 16 HA3 GLY 4 2HA GLY 4 -2.096 -14.160 -8.225 17 H SER 5 H SER 5 -2.553 -12.146 -10.493 18 HA SER 5 HA SER 5 -1.435 -9.682 -9.641 19 HB2 SER 5 1HB SER 5 -3.762 -10.386 -11.426 20 HB3 SER 5 2HB SER 5 -3.336 -8.712 -11.067 21 HG SER 5 HG SER 5 -1.313 -10.436 -11.932 22 H SER 6 H SER 6 -4.754 -10.958 -9.347 23 HA SER 6 HA SER 6 -5.024 -9.454 -6.839 24 HB2 SER 6 1HB SER 6 -6.123 -8.218 -8.732 25 HB3 SER 6 2HB SER 6 -7.198 -9.600 -8.939 26 HG SER 6 HG SER 6 -7.917 -9.264 -6.796 27 H GLY 7 H GLY 7 -4.643 -11.507 -5.833 28 HA2 GLY 7 1HA GLY 7 -7.107 -13.057 -5.590 29 HA3 GLY 7 2HA GLY 7 -5.668 -13.929 -6.097 30 H SER 8 H SER 8 -3.685 -13.056 -4.583 31 HA SER 8 HA SER 8 -4.162 -14.261 -2.080 32 HB2 SER 8 1HB SER 8 -1.888 -13.665 -1.536 33 HB3 SER 8 2HB SER 8 -1.939 -14.137 -3.235 34 HG SER 8 HG SER 8 -2.009 -11.899 -3.756 35 H SER 9 H SER 9 -3.854 -10.870 -3.055 36 HA SER 9 HA SER 9 -5.101 -10.109 -0.501 37 HB2 SER 9 1HB SER 9 -3.676 -8.086 -0.446 38 HB3 SER 9 2HB SER 9 -2.723 -9.567 -0.350 39 HG SER 9 HG SER 9 -2.857 -9.107 -2.874 40 H THR 10 H THR 10 -7.110 -9.920 -1.507 41 HA THR 10 HA THR 10 -7.370 -8.033 -3.722 42 HB THR 10 HB THR 10 -9.464 -9.779 -2.412 43 HG1 THR 10 HG1 THR 10 -9.197 -10.745 -4.676 44 HG21 THR 10 3HG2 THR 10 -9.609 -7.632 -4.395 45 HG22 THR 10 1HG2 THR 10 -10.885 -8.362 -3.422 46 HG23 THR 10 2HG2 THR 10 -10.366 -9.136 -4.918 47 H LYS 11 H LYS 11 -6.909 -6.106 -2.573 48 HA LYS 11 HA LYS 11 -8.976 -5.298 -0.637 49 HB2 LYS 11 1HB LYS 11 -6.385 -5.317 -0.110 50 HB3 LYS 11 2HB LYS 11 -6.425 -3.777 -0.960 51 HG2 LYS 11 1HG LYS 11 -6.687 -3.171 1.258 52 HG3 LYS 11 2HG LYS 11 -8.343 -3.181 0.647 53 HD2 LYS 11 1HD LYS 11 -8.269 -5.685 1.473 54 HD3 LYS 11 2HD LYS 11 -6.991 -5.063 2.520 55 HE2 LYS 11 1HE LYS 11 -9.010 -4.891 3.746 56 HE3 LYS 11 2HE LYS 11 -8.601 -3.258 3.223 57 HZ1 LYS 11 3HZ LYS 11 -10.620 -5.056 1.995 58 HZ2 LYS 11 1HZ LYS 11 -10.166 -3.554 1.361 59 HZ3 LYS 11 2HZ LYS 11 -10.923 -3.640 2.871 60 H SER 12 H SER 12 -10.088 -3.398 -0.924 61 HA SER 12 HA SER 12 -10.383 -2.466 -3.590 62 HB2 SER 12 1HB SER 12 -11.570 -1.774 -0.942 63 HB3 SER 12 2HB SER 12 -11.738 -0.606 -2.253 64 HG SER 12 HG SER 12 -13.464 -1.921 -2.468 65 H HIS 13 H HIS 13 -9.028 -0.987 -0.656 66 HA HIS 13 HA HIS 13 -7.761 1.051 -2.365 67 HB2 HIS 13 1HB HIS 13 -8.133 1.319 0.609 68 HB3 HIS 13 2HB HIS 13 -7.849 2.587 -0.580 69 HD1 HIS 13 HD1 HIS 13 -9.974 2.687 -2.436 70 HD2 HIS 13 HD2 HIS 13 -10.709 1.245 1.391 71 HE1 HIS 13 HE1 HIS 13 -12.459 2.890 -2.107 72 H GLN 14 H GLN 14 -5.874 -0.009 -2.871 73 HA GLN 14 HA GLN 14 -4.178 -0.853 -0.621 74 HB2 GLN 14 1HB GLN 14 -4.594 -2.641 -2.197 75 HB3 GLN 14 2HB GLN 14 -4.094 -1.623 -3.541 76 HG2 GLN 14 1HG GLN 14 -1.822 -1.548 -2.626 77 HG3 GLN 14 2HG GLN 14 -2.331 -2.602 -1.307 78 HE21 GLN 14 1HE2 GLN 14 -1.773 -4.627 -1.581 79 HE22 GLN 14 2HE2 GLN 14 -1.637 -5.459 -3.089 80 H CYS 15 H CYS 15 -2.123 -0.054 -0.383 81 HA CYS 15 HA CYS 15 -1.612 2.518 -1.525 82 HB2 CYS 15 1HB CYS 15 -0.986 1.787 0.816 83 HB3 CYS 15 2HB CYS 15 0.305 0.835 0.091 84 H HIS 16 H HIS 16 0.480 3.077 -2.552 85 HA HIS 16 HA HIS 16 1.264 0.982 -4.466 86 HB2 HIS 16 1HB HIS 16 0.158 3.209 -5.233 87 HB3 HIS 16 2HB HIS 16 1.741 3.913 -4.914 88 HD1 HIS 16 HD1 HIS 16 3.693 2.076 -6.107 89 HD2 HIS 16 HD2 HIS 16 -0.007 2.737 -7.878 90 HE1 HIS 16 HE1 HIS 16 3.981 1.443 -8.524 91 H GLU 17 H GLU 17 2.389 3.219 -2.072 92 HA GLU 17 HA GLU 17 5.150 3.139 -2.777 93 HB2 GLU 17 1HB GLU 17 4.042 3.733 -0.037 94 HB3 GLU 17 2HB GLU 17 5.551 4.300 -0.739 95 HG2 GLU 17 1HG GLU 17 2.798 5.077 -1.675 96 HG3 GLU 17 2HG GLU 17 3.839 6.050 -0.637 97 H CYS 18 H CYS 18 3.175 1.432 -0.373 98 HA CYS 18 HA CYS 18 5.402 -0.463 -0.005 99 HB2 CYS 18 1HB CYS 18 4.388 -0.983 2.199 100 HB3 CYS 18 2HB CYS 18 4.889 0.699 2.062 101 H GLY 19 H GLY 19 1.888 -0.155 -0.323 102 HA2 GLY 19 1HA GLY 19 0.666 -1.649 -1.754 103 HA3 GLY 19 2HA GLY 19 1.842 -2.901 -1.384 104 H ARG 20 H ARG 20 0.402 -0.820 1.041 105 HA ARG 20 HA ARG 20 -0.506 -3.104 2.524 106 HB2 ARG 20 1HB ARG 20 -0.380 -0.166 2.965 107 HB3 ARG 20 2HB ARG 20 -1.562 -1.070 3.902 108 HG2 ARG 20 1HG ARG 20 0.557 -2.620 4.333 109 HG3 ARG 20 2HG ARG 20 1.391 -1.092 4.039 110 HD2 ARG 20 1HD ARG 20 0.288 -0.030 5.830 111 HD3 ARG 20 2HD ARG 20 -0.908 -1.320 5.960 112 HE ARG 20 HE ARG 20 0.610 -2.583 7.163 113 HH11 ARG 20 1HH1 ARG 20 2.138 0.279 5.901 114 HH12 ARG 20 2HH1 ARG 20 3.563 0.103 6.870 115 HH21 ARG 20 1HH2 ARG 20 2.482 -2.825 8.444 116 HH22 ARG 20 2HH2 ARG 20 3.758 -1.663 8.315 117 H GLY 21 H GLY 21 -2.778 -3.052 3.488 118 HA2 GLY 21 1HA GLY 21 -4.709 -2.342 1.365 119 HA3 GLY 21 2HA GLY 21 -4.809 -3.842 2.276 120 H PHE 22 H PHE 22 -6.470 -1.223 1.933 121 HA PHE 22 HA PHE 22 -7.164 -1.045 4.781 122 HB2 PHE 22 1HB PHE 22 -6.950 1.308 2.891 123 HB3 PHE 22 2HB PHE 22 -7.535 1.380 4.550 124 HD1 PHE 22 HD2 PHE 22 -4.595 0.993 2.409 125 HD2 PHE 22 HD1 PHE 22 -6.015 1.243 6.414 126 HE1 PHE 22 HE2 PHE 22 -2.294 1.358 3.199 127 HE2 PHE 22 HE1 PHE 22 -3.716 1.609 7.210 128 HZ PHE 22 HZ PHE 22 -1.851 1.666 5.602 129 H THR 23 H THR 23 -9.318 -0.952 5.229 130 HA THR 23 HA THR 23 -11.128 -1.767 3.184 131 HB THR 23 HB THR 23 -11.748 -0.859 6.001 132 HG1 THR 23 HG1 THR 23 -11.962 -3.453 5.814 133 HG21 THR 23 3HG2 THR 23 -13.895 -1.527 5.704 134 HG22 THR 23 1HG2 THR 23 -13.454 -2.814 4.583 135 HG23 THR 23 2HG2 THR 23 -13.544 -1.146 4.018 136 H LEU 24 H LEU 24 -10.726 1.222 5.059 137 HA LEU 24 HA LEU 24 -12.734 2.546 3.401 138 HB2 LEU 24 1HB LEU 24 -11.368 3.198 5.976 139 HB3 LEU 24 2HB LEU 24 -12.106 4.488 5.028 140 HG LEU 24 HG LEU 24 -13.625 2.060 5.960 141 HD11 LEU 24 1HD1 LEU 24 -14.305 4.441 7.385 142 HD12 LEU 24 2HD1 LEU 24 -12.581 4.118 7.570 143 HD13 LEU 24 3HD1 LEU 24 -13.762 2.884 8.011 144 HD21 LEU 24 3HD2 LEU 24 -14.402 3.566 4.018 145 HD22 LEU 24 1HD2 LEU 24 -14.723 4.762 5.275 146 HD23 LEU 24 2HD2 LEU 24 -15.545 3.202 5.312 147 H LYS 25 H LYS 25 -12.255 3.961 1.837 148 HA LYS 25 HA LYS 25 -9.748 4.154 0.692 149 HB2 LYS 25 1HB LYS 25 -11.694 4.750 -0.574 150 HB3 LYS 25 2HB LYS 25 -12.101 6.040 0.550 151 HG2 LYS 25 1HG LYS 25 -11.197 7.102 -1.335 152 HG3 LYS 25 2HG LYS 25 -9.917 7.130 -0.119 153 HD2 LYS 25 1HD LYS 25 -8.816 6.480 -2.072 154 HD3 LYS 25 2HD LYS 25 -9.100 4.958 -1.225 155 HE2 LYS 25 1HE LYS 25 -9.710 4.516 -3.441 156 HE3 LYS 25 2HE LYS 25 -11.241 4.793 -2.611 157 HZ1 LYS 25 3HZ LYS 25 -10.075 6.236 -4.774 158 HZ2 LYS 25 1HZ LYS 25 -10.461 7.267 -3.489 159 HZ3 LYS 25 2HZ LYS 25 -11.657 6.289 -4.177 160 H SER 26 H SER 26 -11.274 6.288 3.060 161 HA SER 26 HA SER 26 -9.411 8.352 3.074 162 HB2 SER 26 1HB SER 26 -10.188 8.782 5.404 163 HB3 SER 26 2HB SER 26 -11.515 8.548 4.267 164 HG SER 26 HG SER 26 -11.797 7.371 6.225 165 H HIS 27 H HIS 27 -9.449 5.346 4.962 166 HA HIS 27 HA HIS 27 -7.280 5.731 6.597 167 HB2 HIS 27 1HB HIS 27 -8.278 3.247 5.214 168 HB3 HIS 27 2HB HIS 27 -6.925 3.203 6.340 169 HD1 HIS 27 HD1 HIS 27 -9.594 1.712 6.888 170 HD2 HIS 27 HD2 HIS 27 -8.645 5.487 8.341 171 HE1 HIS 27 HE1 HIS 27 -11.028 2.027 8.930 172 H LEU 28 H LEU 28 -7.092 4.020 3.469 173 HA LEU 28 HA LEU 28 -4.357 3.853 3.261 174 HB2 LEU 28 1HB LEU 28 -5.706 2.699 1.697 175 HB3 LEU 28 2HB LEU 28 -6.466 4.191 1.146 176 HG LEU 28 HG LEU 28 -4.292 4.868 0.152 177 HD11 LEU 28 1HD1 LEU 28 -3.050 3.225 1.748 178 HD12 LEU 28 2HD1 LEU 28 -2.429 3.517 0.124 179 HD13 LEU 28 3HD1 LEU 28 -3.352 2.053 0.464 180 HD21 LEU 28 3HD2 LEU 28 -5.619 4.045 -1.499 181 HD22 LEU 28 1HD2 LEU 28 -5.854 2.494 -0.693 182 HD23 LEU 28 2HD2 LEU 28 -4.347 2.823 -1.546 183 H ASN 29 H ASN 29 -6.383 6.412 1.817 184 HA ASN 29 HA ASN 29 -4.523 8.039 0.720 185 HB2 ASN 29 1HB ASN 29 -7.092 8.583 2.129 186 HB3 ASN 29 2HB ASN 29 -6.064 9.959 1.742 187 HD21 ASN 29 1HD2 ASN 29 -8.636 8.393 0.692 188 HD22 ASN 29 2HD2 ASN 29 -8.472 8.588 -1.016 189 H GLN 30 H GLN 30 -5.631 8.474 4.086 190 HA GLN 30 HA GLN 30 -3.670 10.315 4.822 191 HB2 GLN 30 1HB GLN 30 -5.664 9.958 6.163 192 HB3 GLN 30 2HB GLN 30 -5.160 8.313 6.527 193 HG2 GLN 30 1HG GLN 30 -3.186 9.219 7.702 194 HG3 GLN 30 2HG GLN 30 -3.797 10.847 7.409 195 HE21 GLN 30 1HE2 GLN 30 -5.145 11.700 8.842 196 HE22 GLN 30 2HE2 GLN 30 -5.920 10.842 10.125 197 H HIS 31 H HIS 31 -3.644 6.796 4.866 198 HA HIS 31 HA HIS 31 -1.308 6.406 6.359 199 HB2 HIS 31 1HB HIS 31 -2.408 4.419 6.055 200 HB3 HIS 31 2HB HIS 31 -2.863 4.800 4.397 201 HD1 HIS 31 HD1 HIS 31 -0.222 3.160 6.423 202 HD2 HIS 31 HD2 HIS 31 -0.908 4.158 2.449 203 HE1 HIS 31 HE1 HIS 31 1.489 1.875 5.103 204 H GLN 32 H GLN 32 -1.784 6.938 2.895 205 HA GLN 32 HA GLN 32 0.745 6.437 1.936 206 HB2 GLN 32 1HB GLN 32 -1.299 8.494 1.128 207 HB3 GLN 32 2HB GLN 32 0.215 8.298 0.256 208 HG2 GLN 32 1HG GLN 32 -0.407 5.879 -0.050 209 HG3 GLN 32 2HG GLN 32 -2.001 6.298 0.576 210 HE21 GLN 32 1HE2 GLN 32 -2.386 5.348 -1.680 211 HE22 GLN 32 2HE2 GLN 32 -2.500 6.495 -2.966 212 H ARG 33 H ARG 33 -0.214 8.857 4.132 213 HA ARG 33 HA ARG 33 1.658 10.878 3.586 214 HB2 ARG 33 1HB ARG 33 0.305 10.042 6.152 215 HB3 ARG 33 2HB ARG 33 1.340 11.459 6.031 216 HG2 ARG 33 1HG ARG 33 -0.145 12.512 4.499 217 HG3 ARG 33 2HG ARG 33 -1.101 11.038 4.326 218 HD2 ARG 33 1HD ARG 33 -1.518 11.234 6.841 219 HD3 ARG 33 2HD ARG 33 -0.898 12.877 6.691 220 HE ARG 33 HE ARG 33 -2.923 12.413 4.774 221 HH11 ARG 33 1HH1 ARG 33 -2.453 12.945 8.182 222 HH12 ARG 33 2HH1 ARG 33 -4.017 13.651 8.421 223 HH21 ARG 33 1HH2 ARG 33 -4.986 13.340 5.076 224 HH22 ARG 33 2HH2 ARG 33 -5.457 13.874 6.653 225 H ILE 34 H ILE 34 1.928 7.836 5.284 226 HA ILE 34 HA ILE 34 4.328 8.314 6.665 227 HB ILE 34 HB ILE 34 4.499 5.980 6.987 228 HG12 ILE 34 1HG1 ILE 34 2.569 5.559 4.698 229 HG13 ILE 34 2HG1 ILE 34 4.316 5.405 4.552 230 HG21 ILE 34 1HG2 ILE 34 1.881 7.241 7.104 231 HG22 ILE 34 2HG2 ILE 34 1.790 5.483 7.024 232 HG23 ILE 34 3HG2 ILE 34 2.720 6.259 8.305 233 HD11 ILE 34 3HD1 ILE 34 4.149 3.671 6.404 234 HD12 ILE 34 1HD1 ILE 34 2.413 3.688 6.101 235 HD13 ILE 34 2HD1 ILE 34 3.528 3.225 4.815 236 H HIS 35 H HIS 35 3.769 8.229 3.376 237 HA HIS 35 HA HIS 35 6.560 7.476 2.804 238 HB2 HIS 35 1HB HIS 35 4.239 7.493 0.867 239 HB3 HIS 35 2HB HIS 35 5.864 6.884 0.564 240 HD1 HIS 35 HD1 HIS 35 6.516 4.851 2.405 241 HD2 HIS 35 HD2 HIS 35 2.521 5.508 1.471 242 HE1 HIS 35 HE1 HIS 35 5.321 2.731 3.038 243 H THR 36 H THR 36 5.254 10.113 3.604 244 HA THR 36 HA THR 36 6.085 11.712 1.275 245 HB THR 36 HB THR 36 4.762 13.541 2.163 246 HG1 THR 36 HG1 THR 36 5.085 12.462 4.454 247 HG21 THR 36 3HG2 THR 36 3.467 10.873 1.822 248 HG22 THR 36 1HG2 THR 36 3.383 12.303 0.793 249 HG23 THR 36 2HG2 THR 36 2.476 12.250 2.305 250 H GLY 37 H GLY 37 6.850 10.894 4.515 251 HA2 GLY 37 1HA GLY 37 8.249 13.239 5.275 252 HA3 GLY 37 2HA GLY 37 8.449 11.644 5.985 253 H GLU 38 H GLU 38 9.758 10.081 4.654 254 HA GLU 38 HA GLU 38 12.327 11.012 4.279 255 HB2 GLU 38 1HB GLU 38 12.738 8.899 3.032 256 HB3 GLU 38 2HB GLU 38 11.895 8.658 4.556 257 HG2 GLU 38 1HG GLU 38 9.766 8.804 3.026 258 HG3 GLU 38 2HG GLU 38 10.912 8.337 1.771 259 H LYS 39 H LYS 39 12.759 12.693 2.974 260 HA LYS 39 HA LYS 39 11.800 12.572 0.193 261 HB2 LYS 39 1HB LYS 39 12.357 14.825 2.065 262 HB3 LYS 39 2HB LYS 39 12.640 15.090 0.349 263 HG2 LYS 39 1HG LYS 39 10.038 13.986 1.336 264 HG3 LYS 39 2HG LYS 39 10.357 15.722 1.323 265 HD2 LYS 39 1HD LYS 39 10.716 13.998 -1.116 266 HD3 LYS 39 2HD LYS 39 9.173 14.754 -0.712 267 HE2 LYS 39 1HE LYS 39 11.770 16.246 -1.057 268 HE3 LYS 39 2HE LYS 39 10.551 16.064 -2.317 269 HZ1 LYS 39 3HZ LYS 39 9.594 17.088 0.225 270 HZ2 LYS 39 1HZ LYS 39 9.204 17.562 -1.352 271 HZ3 LYS 39 2HZ LYS 39 10.629 18.117 -0.631 272 HA PRO 40 HA PRO 40 16.370 11.736 0.054 273 HB2 PRO 40 1HB PRO 40 16.182 9.701 -1.732 274 HB3 PRO 40 2HB PRO 40 16.035 9.464 0.013 275 HG2 PRO 40 1HG PRO 40 13.883 9.686 -2.056 276 HG3 PRO 40 2HG PRO 40 14.010 8.562 -0.690 277 HD2 PRO 40 1HD PRO 40 12.444 10.770 -0.619 278 HD3 PRO 40 2HD PRO 40 13.245 10.121 0.826 279 H SER 41 H SER 41 14.097 11.499 -2.689 280 HA SER 41 HA SER 41 15.336 13.688 -4.054 281 HB2 SER 41 1HB SER 41 16.241 12.520 -5.944 282 HB3 SER 41 2HB SER 41 16.922 11.774 -4.498 283 HG SER 41 HG SER 41 15.830 9.989 -4.885 284 H GLY 42 H GLY 42 14.396 13.843 -6.371 285 HA2 GLY 42 1HA GLY 42 11.575 13.862 -6.141 286 HA3 GLY 42 2HA GLY 42 12.490 14.189 -7.606 287 HA PRO 43 HA PRO 43 10.492 9.791 -7.418 288 HB2 PRO 43 1HB PRO 43 7.934 10.279 -8.186 289 HB3 PRO 43 2HB PRO 43 8.432 10.215 -6.492 290 HG2 PRO 43 1HG PRO 43 7.988 12.599 -8.247 291 HG3 PRO 43 2HG PRO 43 7.502 12.346 -6.561 292 HD2 PRO 43 1HD PRO 43 9.678 13.804 -7.246 293 HD3 PRO 43 2HD PRO 43 9.599 12.854 -5.748 294 H SER 44 H SER 44 11.625 9.243 -9.230 295 HA SER 44 HA SER 44 11.226 10.528 -11.757 296 HB2 SER 44 1HB SER 44 12.688 7.977 -11.036 297 HB3 SER 44 2HB SER 44 12.735 8.748 -12.621 298 HG SER 44 HG SER 44 13.598 10.617 -11.546 299 H SER 45 H SER 45 10.492 9.458 -13.703 300 HA SER 45 HA SER 45 8.969 8.304 -14.937 301 HB2 SER 45 1HB SER 45 9.192 6.317 -12.664 302 HB3 SER 45 2HB SER 45 8.368 6.005 -14.192 303 HG SER 45 HG SER 45 10.952 6.951 -14.417 304 H GLY 46 H GLY 46 8.006 10.358 -13.335 305 HA2 GLY 46 1HA GLY 46 5.550 10.789 -13.406 306 HA3 GLY 46 2HA GLY 46 5.379 9.299 -12.491 Start of MODEL 9 1 H1 GLY 1 H GLY 1 6.248 -19.943 2.284 2 HA2 GLY 1 1HA GLY 1 4.150 -21.162 2.057 3 HA3 GLY 1 2HA GLY 1 5.082 -22.531 1.469 4 H SER 2 H SER 2 5.557 -20.428 4.296 5 HA SER 2 HA SER 2 5.824 -22.818 5.953 6 HB2 SER 2 1HB SER 2 7.512 -20.912 6.000 7 HB3 SER 2 2HB SER 2 6.271 -19.956 6.811 8 HG SER 2 HG SER 2 7.574 -20.945 8.351 9 H SER 3 H SER 3 4.650 -23.132 7.869 10 HA SER 3 HA SER 3 1.929 -22.643 7.764 11 HB2 SER 3 1HB SER 3 1.856 -23.376 10.112 12 HB3 SER 3 2HB SER 3 2.931 -24.400 9.161 13 HG SER 3 HG SER 3 3.489 -22.848 11.309 14 H GLY 4 H GLY 4 1.192 -20.598 7.536 15 HA2 GLY 4 1HA GLY 4 1.815 -18.726 9.733 16 HA3 GLY 4 2HA GLY 4 1.764 -18.187 8.061 17 H SER 5 H SER 5 0.194 -17.138 10.191 18 HA SER 5 HA SER 5 -2.441 -18.217 10.123 19 HB2 SER 5 1HB SER 5 -3.083 -16.115 11.269 20 HB3 SER 5 2HB SER 5 -1.686 -16.882 12.022 21 HG SER 5 HG SER 5 -1.269 -14.695 11.785 22 H SER 6 H SER 6 -0.862 -15.493 8.495 23 HA SER 6 HA SER 6 -2.885 -14.227 7.239 24 HB2 SER 6 1HB SER 6 -1.368 -13.610 5.500 25 HB3 SER 6 2HB SER 6 -0.399 -13.807 6.961 26 HG SER 6 HG SER 6 -0.218 -16.107 6.046 27 H GLY 7 H GLY 7 -4.275 -14.539 5.555 28 HA2 GLY 7 1HA GLY 7 -4.317 -17.262 4.410 29 HA3 GLY 7 2HA GLY 7 -5.760 -16.317 4.745 30 H SER 8 H SER 8 -6.605 -16.220 2.717 31 HA SER 8 HA SER 8 -5.007 -14.752 0.726 32 HB2 SER 8 1HB SER 8 -5.124 -17.084 0.025 33 HB3 SER 8 2HB SER 8 -6.878 -17.076 0.206 34 HG SER 8 HG SER 8 -5.348 -15.553 -1.638 35 H SER 9 H SER 9 -5.908 -12.783 0.761 36 HA SER 9 HA SER 9 -8.703 -12.546 -0.004 37 HB2 SER 9 1HB SER 9 -9.392 -11.199 1.805 38 HB3 SER 9 2HB SER 9 -8.503 -12.520 2.563 39 HG SER 9 HG SER 9 -7.700 -9.847 2.154 40 H THR 10 H THR 10 -9.258 -10.173 -0.387 41 HA THR 10 HA THR 10 -6.896 -8.704 -1.353 42 HB THR 10 HB THR 10 -8.017 -9.779 -3.265 43 HG1 THR 10 HG1 THR 10 -8.659 -7.047 -3.484 44 HG21 THR 10 3HG2 THR 10 -10.242 -10.006 -3.136 45 HG22 THR 10 1HG2 THR 10 -10.329 -8.324 -3.658 46 HG23 THR 10 2HG2 THR 10 -10.386 -8.718 -1.940 47 H LYS 11 H LYS 11 -7.111 -6.420 -1.451 48 HA LYS 11 HA LYS 11 -9.226 -5.379 0.313 49 HB2 LYS 11 1HB LYS 11 -6.617 -5.219 0.807 50 HB3 LYS 11 2HB LYS 11 -6.752 -3.811 -0.238 51 HG2 LYS 11 1HG LYS 11 -7.173 -2.767 1.708 52 HG3 LYS 11 2HG LYS 11 -8.815 -3.342 1.410 53 HD2 LYS 11 1HD LYS 11 -6.980 -5.187 2.826 54 HD3 LYS 11 2HD LYS 11 -7.526 -3.762 3.714 55 HE2 LYS 11 1HE LYS 11 -9.440 -5.566 2.262 56 HE3 LYS 11 2HE LYS 11 -8.923 -5.895 3.915 57 HZ1 LYS 11 3HZ LYS 11 -10.782 -4.662 4.298 58 HZ2 LYS 11 1HZ LYS 11 -10.617 -3.736 2.891 59 HZ3 LYS 11 2HZ LYS 11 -9.644 -3.412 4.236 60 H SER 12 H SER 12 -10.155 -3.329 -0.174 61 HA SER 12 HA SER 12 -10.698 -2.965 -2.943 62 HB2 SER 12 1HB SER 12 -11.353 -1.047 -0.699 63 HB3 SER 12 2HB SER 12 -12.169 -1.192 -2.256 64 HG SER 12 HG SER 12 -13.306 -2.785 -1.491 65 H HIS 13 H HIS 13 -9.117 -0.850 -0.546 66 HA HIS 13 HA HIS 13 -7.801 0.549 -2.777 67 HB2 HIS 13 1HB HIS 13 -8.092 1.583 0.043 68 HB3 HIS 13 2HB HIS 13 -7.650 2.490 -1.400 69 HD1 HIS 13 HD1 HIS 13 -9.653 2.698 -3.232 70 HD2 HIS 13 HD2 HIS 13 -10.742 1.642 0.636 71 HE1 HIS 13 HE1 HIS 13 -12.121 3.154 -3.081 72 H GLN 14 H GLN 14 -5.841 -0.286 -3.107 73 HA GLN 14 HA GLN 14 -4.199 -0.981 -0.766 74 HB2 GLN 14 1HB GLN 14 -4.559 -2.865 -2.242 75 HB3 GLN 14 2HB GLN 14 -4.030 -1.925 -3.631 76 HG2 GLN 14 1HG GLN 14 -1.811 -2.035 -3.034 77 HG3 GLN 14 2HG GLN 14 -2.174 -2.321 -1.333 78 HE21 GLN 14 1HE2 GLN 14 -0.335 -3.898 -2.286 79 HE22 GLN 14 2HE2 GLN 14 -0.928 -5.487 -2.617 80 H CYS 15 H CYS 15 -2.181 -0.120 -0.504 81 HA CYS 15 HA CYS 15 -1.655 2.373 -1.791 82 HB2 CYS 15 1HB CYS 15 -1.080 1.895 0.583 83 HB3 CYS 15 2HB CYS 15 0.153 0.769 0.027 84 H HIS 16 H HIS 16 0.473 2.891 -2.781 85 HA HIS 16 HA HIS 16 1.315 0.702 -4.560 86 HB2 HIS 16 1HB HIS 16 0.300 2.524 -5.788 87 HB3 HIS 16 2HB HIS 16 1.348 3.694 -4.993 88 HD1 HIS 16 HD1 HIS 16 1.443 0.937 -7.558 89 HD2 HIS 16 HD2 HIS 16 3.833 4.028 -6.144 90 HE1 HIS 16 HE1 HIS 16 3.372 1.084 -9.164 91 H GLU 17 H GLU 17 2.375 3.106 -2.289 92 HA GLU 17 HA GLU 17 5.142 3.029 -2.897 93 HB2 GLU 17 1HB GLU 17 3.937 3.647 -0.202 94 HB3 GLU 17 2HB GLU 17 5.473 4.208 -0.845 95 HG2 GLU 17 1HG GLU 17 2.750 4.975 -1.872 96 HG3 GLU 17 2HG GLU 17 3.795 5.969 -0.858 97 H CYS 18 H CYS 18 3.136 1.288 -0.550 98 HA CYS 18 HA CYS 18 5.381 -0.579 -0.144 99 HB2 CYS 18 1HB CYS 18 4.439 -1.031 2.102 100 HB3 CYS 18 2HB CYS 18 4.936 0.647 1.905 101 H GLY 19 H GLY 19 1.866 -0.241 -0.381 102 HA2 GLY 19 1HA GLY 19 0.596 -1.764 -1.740 103 HA3 GLY 19 2HA GLY 19 1.762 -3.020 -1.350 104 H ARG 20 H ARG 20 0.388 -0.832 1.022 105 HA ARG 20 HA ARG 20 -0.507 -3.044 2.615 106 HB2 ARG 20 1HB ARG 20 -0.361 -0.092 2.923 107 HB3 ARG 20 2HB ARG 20 -1.544 -0.941 3.909 108 HG2 ARG 20 1HG ARG 20 0.490 -2.487 4.478 109 HG3 ARG 20 2HG ARG 20 1.428 -1.081 3.970 110 HD2 ARG 20 1HD ARG 20 1.196 -0.580 6.179 111 HD3 ARG 20 2HD ARG 20 -0.280 0.166 5.567 112 HE ARG 20 HE ARG 20 -1.525 -1.487 6.601 113 HH11 ARG 20 1HH1 ARG 20 1.874 -2.213 6.806 114 HH12 ARG 20 2HH1 ARG 20 1.667 -3.473 7.977 115 HH21 ARG 20 1HH2 ARG 20 -1.810 -3.144 8.143 116 HH22 ARG 20 2HH2 ARG 20 -0.429 -4.002 8.736 117 H GLY 21 H GLY 21 -2.770 -2.910 3.624 118 HA2 GLY 21 1HA GLY 21 -4.729 -2.309 1.494 119 HA3 GLY 21 2HA GLY 21 -4.819 -3.762 2.478 120 H PHE 22 H PHE 22 -6.399 -1.064 2.032 121 HA PHE 22 HA PHE 22 -7.092 -0.790 4.875 122 HB2 PHE 22 1HB PHE 22 -6.886 1.500 2.909 123 HB3 PHE 22 2HB PHE 22 -7.379 1.622 4.595 124 HD1 PHE 22 HD2 PHE 22 -4.568 1.126 2.309 125 HD2 PHE 22 HD1 PHE 22 -5.764 1.495 6.377 126 HE1 PHE 22 HE2 PHE 22 -2.221 1.460 2.964 127 HE2 PHE 22 HE1 PHE 22 -3.418 1.831 7.039 128 HZ PHE 22 HZ PHE 22 -1.643 1.813 5.332 129 H THR 23 H THR 23 -9.188 -1.061 5.268 130 HA THR 23 HA THR 23 -11.034 -1.826 3.342 131 HB THR 23 HB THR 23 -11.655 -0.594 6.033 132 HG1 THR 23 HG1 THR 23 -10.361 -2.384 6.352 133 HG21 THR 23 3HG2 THR 23 -13.383 -2.677 4.856 134 HG22 THR 23 1HG2 THR 23 -13.437 -1.099 4.071 135 HG23 THR 23 2HG2 THR 23 -13.810 -1.244 5.789 136 H LEU 24 H LEU 24 -10.939 1.289 5.085 137 HA LEU 24 HA LEU 24 -12.765 2.456 3.156 138 HB2 LEU 24 1HB LEU 24 -11.487 3.439 5.688 139 HB3 LEU 24 2HB LEU 24 -12.372 4.523 4.616 140 HG LEU 24 HG LEU 24 -13.552 2.082 5.938 141 HD11 LEU 24 1HD1 LEU 24 -14.595 3.546 7.499 142 HD12 LEU 24 2HD1 LEU 24 -13.971 4.972 6.670 143 HD13 LEU 24 3HD1 LEU 24 -12.866 3.893 7.521 144 HD21 LEU 24 3HD2 LEU 24 -15.667 3.487 5.304 145 HD22 LEU 24 1HD2 LEU 24 -14.895 2.444 4.110 146 HD23 LEU 24 2HD2 LEU 24 -14.590 4.181 4.091 147 H LYS 25 H LYS 25 -12.294 4.219 1.824 148 HA LYS 25 HA LYS 25 -9.756 4.203 0.607 149 HB2 LYS 25 1HB LYS 25 -11.822 4.867 -0.561 150 HB3 LYS 25 2HB LYS 25 -11.923 6.307 0.444 151 HG2 LYS 25 1HG LYS 25 -11.014 7.053 -1.569 152 HG3 LYS 25 2HG LYS 25 -9.628 6.913 -0.484 153 HD2 LYS 25 1HD LYS 25 -9.262 4.608 -1.460 154 HD3 LYS 25 2HD LYS 25 -10.461 5.032 -2.684 155 HE2 LYS 25 1HE LYS 25 -9.110 6.687 -3.608 156 HE3 LYS 25 2HE LYS 25 -8.114 6.818 -2.159 157 HZ1 LYS 25 3HZ LYS 25 -8.066 4.720 -4.237 158 HZ2 LYS 25 1HZ LYS 25 -7.418 4.443 -2.699 159 HZ3 LYS 25 2HZ LYS 25 -6.791 5.677 -3.671 160 H SER 26 H SER 26 -11.258 6.459 2.890 161 HA SER 26 HA SER 26 -9.257 8.399 2.931 162 HB2 SER 26 1HB SER 26 -10.162 9.060 5.109 163 HB3 SER 26 2HB SER 26 -11.471 8.688 3.987 164 HG SER 26 HG SER 26 -10.431 6.829 5.858 165 H HIS 27 H HIS 27 -9.514 5.340 4.647 166 HA HIS 27 HA HIS 27 -7.494 5.638 6.521 167 HB2 HIS 27 1HB HIS 27 -8.525 3.240 5.026 168 HB3 HIS 27 2HB HIS 27 -7.215 3.090 6.192 169 HD1 HIS 27 HD1 HIS 27 -9.793 1.621 6.760 170 HD2 HIS 27 HD2 HIS 27 -9.061 5.499 8.058 171 HE1 HIS 27 HE1 HIS 27 -11.321 1.972 8.726 172 H LEU 28 H LEU 28 -7.203 4.240 3.253 173 HA LEU 28 HA LEU 28 -4.437 3.873 3.284 174 HB2 LEU 28 1HB LEU 28 -5.657 2.806 1.583 175 HB3 LEU 28 2HB LEU 28 -6.408 4.313 1.064 176 HG LEU 28 HG LEU 28 -4.188 5.056 0.217 177 HD11 LEU 28 1HD1 LEU 28 -3.390 2.217 0.841 178 HD12 LEU 28 2HD1 LEU 28 -2.774 3.669 1.630 179 HD13 LEU 28 3HD1 LEU 28 -2.433 3.381 -0.076 180 HD21 LEU 28 3HD2 LEU 28 -4.169 3.062 -1.571 181 HD22 LEU 28 1HD2 LEU 28 -5.389 4.336 -1.559 182 HD23 LEU 28 2HD2 LEU 28 -5.742 2.770 -0.828 183 H ASN 29 H ASN 29 -6.328 6.606 2.005 184 HA ASN 29 HA ASN 29 -4.311 8.187 1.029 185 HB2 ASN 29 1HB ASN 29 -6.786 8.663 0.950 186 HB3 ASN 29 2HB ASN 29 -6.660 9.252 2.605 187 HD21 ASN 29 1HD2 ASN 29 -7.462 10.692 0.239 188 HD22 ASN 29 2HD2 ASN 29 -6.357 12.009 0.063 189 H GLN 30 H GLN 30 -5.594 8.290 4.355 190 HA GLN 30 HA GLN 30 -3.765 10.150 5.357 191 HB2 GLN 30 1HB GLN 30 -5.570 8.108 6.545 192 HB3 GLN 30 2HB GLN 30 -4.303 8.759 7.576 193 HG2 GLN 30 1HG GLN 30 -5.972 10.223 8.045 194 HG3 GLN 30 2HG GLN 30 -5.222 11.056 6.684 195 HE21 GLN 30 1HE2 GLN 30 -8.059 9.739 7.930 196 HE22 GLN 30 2HE2 GLN 30 -9.040 9.867 6.514 197 H HIS 31 H HIS 31 -3.538 6.670 4.966 198 HA HIS 31 HA HIS 31 -1.244 6.238 6.538 199 HB2 HIS 31 1HB HIS 31 -2.237 4.240 6.011 200 HB3 HIS 31 2HB HIS 31 -2.658 4.755 4.381 201 HD1 HIS 31 HD1 HIS 31 0.174 3.303 6.373 202 HD2 HIS 31 HD2 HIS 31 -0.791 4.142 2.420 203 HE1 HIS 31 HE1 HIS 31 1.942 2.165 4.993 204 H GLN 32 H GLN 32 -1.589 6.800 3.040 205 HA GLN 32 HA GLN 32 0.999 6.608 2.207 206 HB2 GLN 32 1HB GLN 32 -1.164 8.535 1.387 207 HB3 GLN 32 2HB GLN 32 0.401 8.504 0.585 208 HG2 GLN 32 1HG GLN 32 0.042 6.413 -0.328 209 HG3 GLN 32 2HG GLN 32 -1.190 5.994 0.861 210 HE21 GLN 32 1HE2 GLN 32 -2.057 5.371 -1.413 211 HE22 GLN 32 2HE2 GLN 32 -3.097 6.545 -2.138 212 H ARG 33 H ARG 33 -0.363 9.029 4.271 213 HA ARG 33 HA ARG 33 1.338 11.168 3.975 214 HB2 ARG 33 1HB ARG 33 0.143 10.015 6.498 215 HB3 ARG 33 2HB ARG 33 0.964 11.569 6.434 216 HG2 ARG 33 1HG ARG 33 -0.691 12.493 5.022 217 HG3 ARG 33 2HG ARG 33 -1.406 10.910 4.711 218 HD2 ARG 33 1HD ARG 33 -2.868 11.716 6.277 219 HD3 ARG 33 2HD ARG 33 -1.707 10.898 7.323 220 HE ARG 33 HE ARG 33 -1.167 13.697 6.828 221 HH11 ARG 33 1HH1 ARG 33 -2.689 11.342 8.892 222 HH12 ARG 33 2HH1 ARG 33 -2.726 12.386 10.274 223 HH21 ARG 33 1HH2 ARG 33 -1.210 15.080 8.641 224 HH22 ARG 33 2HH2 ARG 33 -1.886 14.512 10.130 225 H ILE 34 H ILE 34 2.108 8.014 5.023 226 HA ILE 34 HA ILE 34 4.465 8.738 6.517 227 HB ILE 34 HB ILE 34 4.876 6.403 6.765 228 HG12 ILE 34 1HG1 ILE 34 2.754 5.935 4.659 229 HG13 ILE 34 2HG1 ILE 34 4.487 5.771 4.403 230 HG21 ILE 34 1HG2 ILE 34 2.154 7.437 7.135 231 HG22 ILE 34 2HG2 ILE 34 2.299 5.682 7.193 232 HG23 ILE 34 3HG2 ILE 34 3.250 6.682 8.291 233 HD11 ILE 34 3HD1 ILE 34 3.885 3.598 4.756 234 HD12 ILE 34 1HD1 ILE 34 4.310 4.088 6.396 235 HD13 ILE 34 2HD1 ILE 34 2.617 4.020 5.907 236 H HIS 35 H HIS 35 3.685 7.781 3.244 237 HA HIS 35 HA HIS 35 6.472 7.468 2.504 238 HB2 HIS 35 1HB HIS 35 4.047 7.482 0.700 239 HB3 HIS 35 2HB HIS 35 5.651 6.866 0.317 240 HD1 HIS 35 HD1 HIS 35 6.373 4.867 2.215 241 HD2 HIS 35 HD2 HIS 35 2.366 5.467 1.298 242 HE1 HIS 35 HE1 HIS 35 5.205 2.742 2.883 243 H THR 36 H THR 36 3.907 9.832 2.209 244 HA THR 36 HA THR 36 5.566 11.549 0.526 245 HB THR 36 HB THR 36 3.205 11.348 -0.082 246 HG1 THR 36 HG1 THR 36 3.106 13.432 -0.567 247 HG21 THR 36 3HG2 THR 36 2.636 12.624 2.596 248 HG22 THR 36 1HG2 THR 36 2.309 10.943 2.178 249 HG23 THR 36 2HG2 THR 36 1.449 12.242 1.350 250 H GLY 37 H GLY 37 4.016 11.545 3.716 251 HA2 GLY 37 1HA GLY 37 4.274 12.951 5.526 252 HA3 GLY 37 2HA GLY 37 5.979 12.811 5.126 253 H GLU 38 H GLU 38 5.812 15.030 6.182 254 HA GLU 38 HA GLU 38 4.869 17.099 4.350 255 HB2 GLU 38 1HB GLU 38 4.441 17.122 6.875 256 HB3 GLU 38 2HB GLU 38 6.140 17.542 7.045 257 HG2 GLU 38 1HG GLU 38 5.861 19.610 6.018 258 HG3 GLU 38 2HG GLU 38 4.327 19.143 5.284 259 H LYS 39 H LYS 39 6.418 16.906 2.705 260 HA LYS 39 HA LYS 39 8.943 18.226 3.322 261 HB2 LYS 39 1HB LYS 39 8.670 15.446 2.255 262 HB3 LYS 39 2HB LYS 39 9.999 16.447 1.684 263 HG2 LYS 39 1HG LYS 39 10.928 16.626 3.839 264 HG3 LYS 39 2HG LYS 39 9.465 15.999 4.604 265 HD2 LYS 39 1HD LYS 39 11.101 14.370 2.675 266 HD3 LYS 39 2HD LYS 39 11.438 14.402 4.408 267 HE2 LYS 39 1HE LYS 39 8.680 13.807 3.409 268 HE3 LYS 39 2HE LYS 39 9.909 12.544 3.434 269 HZ1 LYS 39 3HZ LYS 39 8.958 14.118 5.766 270 HZ2 LYS 39 1HZ LYS 39 10.212 12.984 5.815 271 HZ3 LYS 39 2HZ LYS 39 8.636 12.487 5.456 272 HA PRO 40 HA PRO 40 8.314 20.283 -0.502 273 HB2 PRO 40 1HB PRO 40 10.855 20.609 -1.400 274 HB3 PRO 40 2HB PRO 40 10.196 21.515 -0.034 275 HG2 PRO 40 1HG PRO 40 11.945 19.086 -0.028 276 HG3 PRO 40 2HG PRO 40 12.046 20.540 0.982 277 HD2 PRO 40 1HD PRO 40 10.952 18.226 1.866 278 HD3 PRO 40 2HD PRO 40 10.385 19.819 2.408 279 H SER 41 H SER 41 9.162 17.124 -0.389 280 HA SER 41 HA SER 41 10.224 16.410 -2.822 281 HB2 SER 41 1HB SER 41 8.228 15.065 -1.024 282 HB3 SER 41 2HB SER 41 8.689 14.324 -2.556 283 HG SER 41 HG SER 41 10.947 14.810 -1.654 284 H GLY 42 H GLY 42 6.742 16.686 -2.080 285 HA2 GLY 42 1HA GLY 42 5.751 16.211 -4.623 286 HA3 GLY 42 2HA GLY 42 4.957 17.220 -3.423 287 HA PRO 43 HA PRO 43 5.649 20.819 -5.817 288 HB2 PRO 43 1HB PRO 43 6.332 22.683 -3.965 289 HB3 PRO 43 2HB PRO 43 4.693 22.041 -4.123 290 HG2 PRO 43 1HG PRO 43 6.845 21.284 -2.185 291 HG3 PRO 43 2HG PRO 43 5.114 21.534 -1.893 292 HD2 PRO 43 1HD PRO 43 6.207 19.070 -2.153 293 HD3 PRO 43 2HD PRO 43 4.551 19.441 -2.676 294 H SER 44 H SER 44 7.291 21.132 -7.172 295 HA SER 44 HA SER 44 9.856 20.428 -7.047 296 HB2 SER 44 1HB SER 44 8.796 21.567 -8.991 297 HB3 SER 44 2HB SER 44 8.991 23.109 -8.158 298 HG SER 44 HG SER 44 10.690 22.563 -9.684 299 H SER 45 H SER 45 8.659 23.534 -5.797 300 HA SER 45 HA SER 45 10.998 23.625 -4.020 301 HB2 SER 45 1HB SER 45 9.947 25.858 -5.760 302 HB3 SER 45 2HB SER 45 10.988 26.149 -4.367 303 HG SER 45 HG SER 45 11.674 25.385 -6.834 304 H GLY 46 H GLY 46 10.620 24.373 -1.972 305 HA2 GLY 46 1HA GLY 46 8.420 25.912 -1.156 306 HA3 GLY 46 2HA GLY 46 8.004 24.216 -0.954 Start of MODEL 10 1 H1 GLY 1 H GLY 1 10.095 -24.215 -9.036 2 HA2 GLY 1 1HA GLY 1 10.222 -23.009 -6.510 3 HA3 GLY 1 2HA GLY 1 11.484 -22.301 -7.507 4 H SER 2 H SER 2 8.008 -22.837 -7.255 5 HA SER 2 HA SER 2 7.511 -20.836 -9.324 6 HB2 SER 2 1HB SER 2 5.734 -22.780 -7.854 7 HB3 SER 2 2HB SER 2 5.074 -21.491 -8.860 8 HG SER 2 HG SER 2 5.903 -23.843 -9.651 9 H SER 3 H SER 3 6.558 -21.468 -5.949 10 HA SER 3 HA SER 3 5.551 -20.054 -4.423 11 HB2 SER 3 1HB SER 3 7.111 -18.436 -3.609 12 HB3 SER 3 2HB SER 3 8.066 -19.774 -4.248 13 HG SER 3 HG SER 3 8.683 -17.537 -4.868 14 H GLY 4 H GLY 4 4.266 -19.732 -6.864 15 HA2 GLY 4 1HA GLY 4 3.956 -16.814 -7.129 16 HA3 GLY 4 2HA GLY 4 3.486 -17.995 -8.342 17 H SER 5 H SER 5 2.644 -16.549 -5.262 18 HA SER 5 HA SER 5 -0.139 -17.363 -5.721 19 HB2 SER 5 1HB SER 5 1.438 -17.657 -3.165 20 HB3 SER 5 2HB SER 5 -0.325 -17.611 -3.179 21 HG SER 5 HG SER 5 -0.302 -19.614 -3.776 22 H SER 6 H SER 6 -1.113 -15.488 -6.145 23 HA SER 6 HA SER 6 -0.288 -13.046 -4.808 24 HB2 SER 6 1HB SER 6 -0.873 -13.182 -7.278 25 HB3 SER 6 2HB SER 6 -2.555 -13.365 -6.780 26 HG SER 6 HG SER 6 -2.582 -11.277 -6.655 27 H GLY 7 H GLY 7 -2.216 -11.543 -4.173 28 HA2 GLY 7 1HA GLY 7 -4.282 -11.276 -3.067 29 HA3 GLY 7 2HA GLY 7 -4.375 -13.020 -2.869 30 H SER 8 H SER 8 -2.251 -10.334 -1.869 31 HA SER 8 HA SER 8 -2.430 -11.325 0.886 32 HB2 SER 8 1HB SER 8 0.039 -10.863 1.144 33 HB3 SER 8 2HB SER 8 -0.351 -12.249 0.126 34 HG SER 8 HG SER 8 0.848 -9.859 -0.527 35 H SER 9 H SER 9 -3.214 -9.722 2.066 36 HA SER 9 HA SER 9 -3.766 -7.627 2.782 37 HB2 SER 9 1HB SER 9 -1.931 -6.242 3.355 38 HB3 SER 9 2HB SER 9 -1.293 -7.885 3.400 39 HG SER 9 HG SER 9 0.043 -6.342 2.262 40 H THR 10 H THR 10 -4.598 -8.061 0.196 41 HA THR 10 HA THR 10 -4.113 -5.456 -1.098 42 HB THR 10 HB THR 10 -4.796 -6.553 -3.233 43 HG1 THR 10 HG1 THR 10 -5.716 -8.443 -2.987 44 HG21 THR 10 3HG2 THR 10 -2.353 -7.183 -1.703 45 HG22 THR 10 1HG2 THR 10 -2.535 -6.438 -3.290 46 HG23 THR 10 2HG2 THR 10 -2.651 -8.190 -3.120 47 H LYS 11 H LYS 11 -5.770 -4.162 -0.621 48 HA LYS 11 HA LYS 11 -8.496 -5.264 -0.834 49 HB2 LYS 11 1HB LYS 11 -7.543 -4.386 1.460 50 HB3 LYS 11 2HB LYS 11 -7.917 -2.809 0.775 51 HG2 LYS 11 1HG LYS 11 -10.201 -3.236 0.720 52 HG3 LYS 11 2HG LYS 11 -9.974 -4.983 0.837 53 HD2 LYS 11 1HD LYS 11 -9.156 -3.128 3.054 54 HD3 LYS 11 2HD LYS 11 -10.802 -3.750 2.923 55 HE2 LYS 11 1HE LYS 11 -10.129 -5.949 3.282 56 HE3 LYS 11 2HE LYS 11 -8.454 -5.608 2.850 57 HZ1 LYS 11 3HZ LYS 11 -7.998 -5.241 4.969 58 HZ2 LYS 11 1HZ LYS 11 -9.588 -5.638 5.390 59 HZ3 LYS 11 2HZ LYS 11 -9.177 -4.031 5.062 60 H SER 12 H SER 12 -10.151 -3.524 -1.330 61 HA SER 12 HA SER 12 -10.002 -2.536 -3.797 62 HB2 SER 12 1HB SER 12 -12.002 -2.307 -2.384 63 HB3 SER 12 2HB SER 12 -11.217 -1.015 -1.476 64 HG SER 12 HG SER 12 -12.102 -1.011 -4.156 65 H HIS 13 H HIS 13 -9.113 -0.517 -0.991 66 HA HIS 13 HA HIS 13 -7.598 1.231 -2.785 67 HB2 HIS 13 1HB HIS 13 -7.967 1.769 0.140 68 HB3 HIS 13 2HB HIS 13 -7.788 2.912 -1.187 69 HD1 HIS 13 HD1 HIS 13 -9.938 3.201 -2.750 70 HD2 HIS 13 HD2 HIS 13 -10.550 1.184 0.830 71 HE1 HIS 13 HE1 HIS 13 -12.427 3.207 -2.392 72 H GLN 14 H GLN 14 -5.860 -0.262 -3.104 73 HA GLN 14 HA GLN 14 -4.200 -0.829 -0.762 74 HB2 GLN 14 1HB GLN 14 -4.809 -2.611 -2.479 75 HB3 GLN 14 2HB GLN 14 -3.723 -1.778 -3.583 76 HG2 GLN 14 1HG GLN 14 -1.967 -2.046 -1.730 77 HG3 GLN 14 2HG GLN 14 -3.074 -3.241 -1.056 78 HE21 GLN 14 1HE2 GLN 14 -0.397 -3.611 -2.112 79 HE22 GLN 14 2HE2 GLN 14 -0.536 -4.751 -3.403 80 H CYS 15 H CYS 15 -2.184 -0.005 -0.472 81 HA CYS 15 HA CYS 15 -1.526 2.404 -1.858 82 HB2 CYS 15 1HB CYS 15 -1.055 1.943 0.576 83 HB3 CYS 15 2HB CYS 15 0.227 0.854 0.054 84 H HIS 16 H HIS 16 0.564 2.817 -2.886 85 HA HIS 16 HA HIS 16 1.467 0.479 -4.434 86 HB2 HIS 16 1HB HIS 16 0.331 2.427 -5.642 87 HB3 HIS 16 2HB HIS 16 1.782 3.357 -5.278 88 HD1 HIS 16 HD1 HIS 16 4.028 1.563 -5.973 89 HD2 HIS 16 HD2 HIS 16 0.533 1.659 -8.217 90 HE1 HIS 16 HE1 HIS 16 4.658 0.671 -8.239 91 H GLU 17 H GLU 17 2.404 2.945 -2.247 92 HA GLU 17 HA GLU 17 5.191 2.977 -2.873 93 HB2 GLU 17 1HB GLU 17 3.939 3.740 -0.238 94 HB3 GLU 17 2HB GLU 17 5.459 4.309 -0.912 95 HG2 GLU 17 1HG GLU 17 2.721 4.901 -2.013 96 HG3 GLU 17 2HG GLU 17 3.710 6.001 -1.053 97 H CYS 18 H CYS 18 3.145 1.143 -0.691 98 HA CYS 18 HA CYS 18 5.451 -0.577 -0.078 99 HB2 CYS 18 1HB CYS 18 4.517 -0.901 2.211 100 HB3 CYS 18 2HB CYS 18 5.065 0.744 1.906 101 H GLY 19 H GLY 19 1.935 -0.272 -0.302 102 HA2 GLY 19 1HA GLY 19 0.624 -1.874 -1.494 103 HA3 GLY 19 2HA GLY 19 1.830 -3.095 -1.114 104 H ARG 20 H ARG 20 -0.180 -0.817 0.761 105 HA ARG 20 HA ARG 20 -0.752 -3.002 2.635 106 HB2 ARG 20 1HB ARG 20 -0.700 -0.022 2.869 107 HB3 ARG 20 2HB ARG 20 -1.726 -0.943 3.960 108 HG2 ARG 20 1HG ARG 20 0.396 -2.318 4.447 109 HG3 ARG 20 2HG ARG 20 1.254 -0.960 3.716 110 HD2 ARG 20 1HD ARG 20 -0.261 0.433 5.368 111 HD3 ARG 20 2HD ARG 20 -0.298 -1.093 6.252 112 HE ARG 20 HE ARG 20 2.350 -0.289 5.511 113 HH11 ARG 20 1HH1 ARG 20 -0.183 0.105 7.866 114 HH12 ARG 20 2HH1 ARG 20 0.894 0.572 9.139 115 HH21 ARG 20 1HH2 ARG 20 3.779 0.325 7.179 116 HH22 ARG 20 2HH2 ARG 20 3.148 0.698 8.747 117 H GLY 21 H GLY 21 -2.866 -3.502 3.258 118 HA2 GLY 21 1HA GLY 21 -4.893 -2.710 1.282 119 HA3 GLY 21 2HA GLY 21 -4.951 -4.149 2.288 120 H PHE 22 H PHE 22 -6.198 -1.108 1.852 121 HA PHE 22 HA PHE 22 -7.016 -0.913 4.676 122 HB2 PHE 22 1HB PHE 22 -6.796 1.268 2.591 123 HB3 PHE 22 2HB PHE 22 -7.431 1.496 4.218 124 HD1 PHE 22 HD1 PHE 22 -5.943 1.338 6.163 125 HD2 PHE 22 HD2 PHE 22 -4.455 1.105 2.182 126 HE1 PHE 22 HE1 PHE 22 -3.668 1.776 6.991 127 HE2 PHE 22 HE2 PHE 22 -2.178 1.541 3.004 128 HZ PHE 22 HZ PHE 22 -1.781 1.877 5.411 129 H THR 23 H THR 23 -9.139 -0.916 5.173 130 HA THR 23 HA THR 23 -11.006 -1.792 3.205 131 HB THR 23 HB THR 23 -11.473 -0.890 6.054 132 HG1 THR 23 HG1 THR 23 -11.603 -3.560 5.192 133 HG21 THR 23 3HG2 THR 23 -13.562 -0.724 4.963 134 HG22 THR 23 1HG2 THR 23 -13.578 -2.293 5.768 135 HG23 THR 23 2HG2 THR 23 -13.281 -2.195 4.032 136 H LEU 24 H LEU 24 -10.697 1.207 5.099 137 HA LEU 24 HA LEU 24 -12.737 2.476 3.444 138 HB2 LEU 24 1HB LEU 24 -11.229 3.461 5.861 139 HB3 LEU 24 2HB LEU 24 -12.476 4.373 5.014 140 HG LEU 24 HG LEU 24 -12.955 1.724 6.373 141 HD11 LEU 24 1HD1 LEU 24 -12.365 3.238 8.098 142 HD12 LEU 24 2HD1 LEU 24 -14.126 3.149 8.083 143 HD13 LEU 24 3HD1 LEU 24 -13.308 4.540 7.372 144 HD21 LEU 24 3HD2 LEU 24 -14.455 2.591 4.461 145 HD22 LEU 24 1HD2 LEU 24 -15.003 3.783 5.640 146 HD23 LEU 24 2HD2 LEU 24 -15.217 2.062 5.962 147 H LYS 25 H LYS 25 -12.346 4.019 1.954 148 HA LYS 25 HA LYS 25 -9.895 4.236 0.693 149 HB2 LYS 25 1HB LYS 25 -11.849 4.908 -0.485 150 HB3 LYS 25 2HB LYS 25 -12.265 6.098 0.741 151 HG2 LYS 25 1HG LYS 25 -11.414 7.471 -0.857 152 HG3 LYS 25 2HG LYS 25 -9.938 7.122 0.045 153 HD2 LYS 25 1HD LYS 25 -10.666 5.286 -2.171 154 HD3 LYS 25 2HD LYS 25 -10.072 6.891 -2.600 155 HE2 LYS 25 1HE LYS 25 -8.073 6.506 -1.237 156 HE3 LYS 25 2HE LYS 25 -8.669 4.901 -0.818 157 HZ1 LYS 25 3HZ LYS 25 -8.543 4.267 -3.129 158 HZ2 LYS 25 1HZ LYS 25 -7.038 4.844 -2.618 159 HZ3 LYS 25 2HZ LYS 25 -8.038 5.820 -3.571 160 H SER 26 H SER 26 -11.298 6.322 3.185 161 HA SER 26 HA SER 26 -9.376 8.335 3.196 162 HB2 SER 26 1HB SER 26 -11.562 8.323 4.460 163 HB3 SER 26 2HB SER 26 -10.790 7.278 5.652 164 HG SER 26 HG SER 26 -10.445 9.265 6.438 165 H HIS 27 H HIS 27 -9.502 5.380 5.180 166 HA HIS 27 HA HIS 27 -7.323 5.597 6.748 167 HB2 HIS 27 1HB HIS 27 -8.445 3.260 5.252 168 HB3 HIS 27 2HB HIS 27 -6.944 3.060 6.151 169 HD1 HIS 27 HD1 HIS 27 -9.817 1.769 6.805 170 HD2 HIS 27 HD2 HIS 27 -8.000 4.960 8.748 171 HE1 HIS 27 HE1 HIS 27 -10.856 1.842 9.094 172 H LEU 28 H LEU 28 -7.073 4.075 3.528 173 HA LEU 28 HA LEU 28 -4.321 3.985 3.366 174 HB2 LEU 28 1HB LEU 28 -5.609 2.831 1.751 175 HB3 LEU 28 2HB LEU 28 -6.413 4.312 1.233 176 HG LEU 28 HG LEU 28 -4.178 5.082 0.353 177 HD11 LEU 28 1HD1 LEU 28 -2.886 3.430 1.748 178 HD12 LEU 28 2HD1 LEU 28 -2.420 3.528 0.051 179 HD13 LEU 28 3HD1 LEU 28 -3.413 2.185 0.615 180 HD21 LEU 28 3HD2 LEU 28 -5.037 2.533 -0.968 181 HD22 LEU 28 1HD2 LEU 28 -4.506 4.046 -1.703 182 HD23 LEU 28 2HD2 LEU 28 -6.094 3.945 -0.942 183 H ASN 29 H ASN 29 -6.448 6.548 2.095 184 HA ASN 29 HA ASN 29 -4.677 8.271 0.997 185 HB2 ASN 29 1HB ASN 29 -7.218 8.539 1.372 186 HB3 ASN 29 2HB ASN 29 -6.772 9.323 2.885 187 HD21 ASN 29 1HD2 ASN 29 -7.328 11.374 2.470 188 HD22 ASN 29 2HD2 ASN 29 -6.668 12.332 1.192 189 H GLN 30 H GLN 30 -5.609 8.451 4.439 190 HA GLN 30 HA GLN 30 -3.663 10.318 5.178 191 HB2 GLN 30 1HB GLN 30 -4.998 8.186 6.854 192 HB3 GLN 30 2HB GLN 30 -4.078 9.540 7.496 193 HG2 GLN 30 1HG GLN 30 -6.342 10.121 5.666 194 HG3 GLN 30 2HG GLN 30 -6.701 9.607 7.313 195 HE21 GLN 30 1HE2 GLN 30 -7.544 11.571 7.927 196 HE22 GLN 30 2HE2 GLN 30 -6.572 12.984 8.140 197 H HIS 31 H HIS 31 -3.550 6.811 4.980 198 HA HIS 31 HA HIS 31 -1.141 6.387 6.352 199 HB2 HIS 31 1HB HIS 31 -2.203 4.393 5.975 200 HB3 HIS 31 2HB HIS 31 -2.755 4.866 4.371 201 HD1 HIS 31 HD1 HIS 31 0.200 3.399 6.158 202 HD2 HIS 31 HD2 HIS 31 -1.063 4.172 2.277 203 HE1 HIS 31 HE1 HIS 31 1.825 2.188 4.669 204 H GLN 32 H GLN 32 -1.740 6.805 2.866 205 HA GLN 32 HA GLN 32 0.741 6.528 1.818 206 HB2 GLN 32 1HB GLN 32 -1.479 8.431 1.174 207 HB3 GLN 32 2HB GLN 32 0.047 8.558 0.309 208 HG2 GLN 32 1HG GLN 32 -0.163 6.282 -0.472 209 HG3 GLN 32 2HG GLN 32 -1.638 6.070 0.470 210 HE21 GLN 32 1HE2 GLN 32 -1.169 5.833 -2.412 211 HE22 GLN 32 2HE2 GLN 32 -2.276 6.927 -3.162 212 H ARG 33 H ARG 33 -0.321 9.041 3.952 213 HA ARG 33 HA ARG 33 1.528 11.047 3.455 214 HB2 ARG 33 1HB ARG 33 0.374 10.159 6.105 215 HB3 ARG 33 2HB ARG 33 1.217 11.679 5.837 216 HG2 ARG 33 1HG ARG 33 -0.515 12.298 4.182 217 HG3 ARG 33 2HG ARG 33 -1.382 10.816 4.589 218 HD2 ARG 33 1HD ARG 33 -0.645 12.920 6.613 219 HD3 ARG 33 2HD ARG 33 -2.184 12.900 5.752 220 HE ARG 33 HE ARG 33 -2.145 10.451 6.799 221 HH11 ARG 33 1HH1 ARG 33 -1.424 13.547 8.219 222 HH12 ARG 33 2HH1 ARG 33 -1.936 13.083 9.808 223 HH21 ARG 33 1HH2 ARG 33 -2.822 9.828 8.886 224 HH22 ARG 33 2HH2 ARG 33 -2.730 10.967 10.187 225 H ILE 34 H ILE 34 1.847 8.168 5.499 226 HA ILE 34 HA ILE 34 4.275 8.642 6.694 227 HB ILE 34 HB ILE 34 4.522 6.317 7.010 228 HG12 ILE 34 1HG1 ILE 34 2.610 5.827 4.719 229 HG13 ILE 34 2HG1 ILE 34 4.362 5.752 4.567 230 HG21 ILE 34 1HG2 ILE 34 2.716 6.319 8.297 231 HG22 ILE 34 2HG2 ILE 34 1.971 7.555 7.284 232 HG23 ILE 34 3HG2 ILE 34 1.738 5.848 6.907 233 HD11 ILE 34 3HD1 ILE 34 4.102 4.055 6.570 234 HD12 ILE 34 1HD1 ILE 34 2.487 3.878 5.886 235 HD13 ILE 34 2HD1 ILE 34 3.907 3.554 4.891 236 H HIS 35 H HIS 35 3.627 8.126 3.362 237 HA HIS 35 HA HIS 35 6.440 7.566 2.771 238 HB2 HIS 35 1HB HIS 35 4.090 7.648 0.869 239 HB3 HIS 35 2HB HIS 35 5.707 7.041 0.520 240 HD1 HIS 35 HD1 HIS 35 6.349 5.030 2.482 241 HD2 HIS 35 HD2 HIS 35 2.414 5.584 1.269 242 HE1 HIS 35 HE1 HIS 35 5.166 2.881 3.035 243 H THR 36 H THR 36 4.065 10.073 2.622 244 HA THR 36 HA THR 36 4.851 11.754 0.648 245 HB THR 36 HB THR 36 3.129 12.090 2.610 246 HG1 THR 36 HG1 THR 36 2.803 13.725 1.318 247 HG21 THR 36 3HG2 THR 36 5.327 13.914 3.555 248 HG22 THR 36 1HG2 THR 36 5.062 12.322 4.264 249 HG23 THR 36 2HG2 THR 36 3.793 13.545 4.341 250 H GLY 37 H GLY 37 6.516 11.219 3.714 251 HA2 GLY 37 1HA GLY 37 8.780 11.509 4.156 252 HA3 GLY 37 2HA GLY 37 8.966 12.247 2.572 253 H GLU 38 H GLU 38 10.167 13.211 4.943 254 HA GLU 38 HA GLU 38 8.619 15.584 5.656 255 HB2 GLU 38 1HB GLU 38 11.102 14.312 6.783 256 HB3 GLU 38 2HB GLU 38 10.619 15.941 7.235 257 HG2 GLU 38 1HG GLU 38 9.777 14.539 8.912 258 HG3 GLU 38 2HG GLU 38 8.393 14.960 7.906 259 H LYS 39 H LYS 39 9.194 17.636 5.128 260 HA LYS 39 HA LYS 39 9.991 19.192 3.623 261 HB2 LYS 39 1HB LYS 39 11.531 19.074 5.714 262 HB3 LYS 39 2HB LYS 39 12.699 18.354 4.614 263 HG2 LYS 39 1HG LYS 39 12.914 20.297 3.365 264 HG3 LYS 39 2HG LYS 39 11.383 20.956 3.947 265 HD2 LYS 39 1HD LYS 39 13.697 20.467 5.800 266 HD3 LYS 39 2HD LYS 39 13.552 21.963 4.874 267 HE2 LYS 39 1HE LYS 39 11.375 20.906 6.666 268 HE3 LYS 39 2HE LYS 39 12.620 22.028 7.215 269 HZ1 LYS 39 3HZ LYS 39 10.254 22.559 5.733 270 HZ2 LYS 39 1HZ LYS 39 11.616 23.129 4.907 271 HZ3 LYS 39 2HZ LYS 39 11.309 23.644 6.489 272 HA PRO 40 HA PRO 40 11.544 15.919 0.589 273 HB2 PRO 40 1HB PRO 40 9.349 15.897 -1.009 274 HB3 PRO 40 2HB PRO 40 9.532 14.829 0.388 275 HG2 PRO 40 1HG PRO 40 8.015 17.399 0.154 276 HG3 PRO 40 2HG PRO 40 7.536 15.885 0.943 277 HD2 PRO 40 1HD PRO 40 8.480 18.014 2.325 278 HD3 PRO 40 2HD PRO 40 8.764 16.339 2.839 279 H SER 41 H SER 41 10.798 19.132 0.751 280 HA SER 41 HA SER 41 10.624 20.036 -1.863 281 HB2 SER 41 1HB SER 41 11.247 22.164 -1.051 282 HB3 SER 41 2HB SER 41 10.482 21.374 0.328 283 HG SER 41 HG SER 41 13.149 22.052 -0.089 284 H GLY 42 H GLY 42 11.946 19.930 -3.550 285 HA2 GLY 42 1HA GLY 42 14.381 18.615 -3.583 286 HA3 GLY 42 2HA GLY 42 13.858 19.758 -4.811 287 HA PRO 43 HA PRO 43 17.572 21.333 -2.314 288 HB2 PRO 43 1HB PRO 43 19.446 21.099 -4.264 289 HB3 PRO 43 2HB PRO 43 19.102 19.811 -3.103 290 HG2 PRO 43 1HG PRO 43 18.151 20.121 -5.925 291 HG3 PRO 43 2HG PRO 43 18.739 18.668 -5.096 292 HD2 PRO 43 1HD PRO 43 16.104 19.167 -5.469 293 HD3 PRO 43 2HD PRO 43 16.719 18.295 -4.050 294 H SER 44 H SER 44 16.872 23.424 -2.331 295 HA SER 44 HA SER 44 17.385 24.956 -4.792 296 HB2 SER 44 1HB SER 44 15.438 26.425 -4.107 297 HB3 SER 44 2HB SER 44 15.001 24.808 -4.659 298 HG SER 44 HG SER 44 15.466 25.113 -1.938 299 H SER 45 H SER 45 17.412 27.400 -4.237 300 HA SER 45 HA SER 45 19.485 27.780 -2.305 301 HB2 SER 45 1HB SER 45 19.284 30.194 -2.970 302 HB3 SER 45 2HB SER 45 19.545 29.095 -4.324 303 HG SER 45 HG SER 45 17.796 29.924 -5.121 304 H GLY 46 H GLY 46 19.369 28.511 -0.263 305 HA2 GLY 46 1HA GLY 46 18.275 30.022 1.338 306 HA3 GLY 46 2HA GLY 46 16.739 29.461 0.694 Start of MODEL 11 1 H1 GLY 1 H GLY 1 15.713 -20.895 -4.890 2 HA2 GLY 1 1HA GLY 1 17.460 -19.127 -5.392 3 HA3 GLY 1 2HA GLY 1 16.311 -18.560 -6.594 4 H SER 2 H SER 2 14.312 -17.649 -5.880 5 HA SER 2 HA SER 2 14.584 -16.351 -3.273 6 HB2 SER 2 1HB SER 2 12.809 -15.754 -5.649 7 HB3 SER 2 2HB SER 2 12.743 -14.867 -4.127 8 HG SER 2 HG SER 2 14.918 -15.050 -5.936 9 H SER 3 H SER 3 13.964 -18.164 -2.005 10 HA SER 3 HA SER 3 11.342 -19.320 -2.353 11 HB2 SER 3 1HB SER 3 13.480 -20.475 -1.431 12 HB3 SER 3 2HB SER 3 13.052 -19.696 0.092 13 HG SER 3 HG SER 3 12.027 -21.911 -0.994 14 H GLY 4 H GLY 4 9.767 -17.820 -2.004 15 HA2 GLY 4 1HA GLY 4 9.587 -16.775 0.744 16 HA3 GLY 4 2HA GLY 4 9.338 -15.696 -0.620 17 H SER 5 H SER 5 7.582 -16.740 1.635 18 HA SER 5 HA SER 5 5.421 -17.876 -0.006 19 HB2 SER 5 1HB SER 5 6.319 -19.023 2.166 20 HB3 SER 5 2HB SER 5 5.352 -17.803 2.994 21 HG SER 5 HG SER 5 4.214 -19.781 2.577 22 H SER 6 H SER 6 3.791 -16.596 -0.541 23 HA SER 6 HA SER 6 2.549 -14.777 1.230 24 HB2 SER 6 1HB SER 6 4.699 -13.542 0.616 25 HB3 SER 6 2HB SER 6 4.035 -13.405 -1.012 26 HG SER 6 HG SER 6 2.371 -12.644 1.076 27 H GLY 7 H GLY 7 0.556 -14.165 0.491 28 HA2 GLY 7 1HA GLY 7 -0.265 -15.366 -2.045 29 HA3 GLY 7 2HA GLY 7 -1.333 -14.794 -0.772 30 H SER 8 H SER 8 -1.919 -14.166 -3.345 31 HA SER 8 HA SER 8 -0.928 -11.457 -3.821 32 HB2 SER 8 1HB SER 8 -2.023 -11.632 -5.998 33 HB3 SER 8 2HB SER 8 -1.003 -13.043 -5.722 34 HG SER 8 HG SER 8 -3.226 -13.823 -4.789 35 H SER 9 H SER 9 -2.460 -11.636 -1.550 36 HA SER 9 HA SER 9 -5.213 -11.166 -1.923 37 HB2 SER 9 1HB SER 9 -3.414 -10.258 0.338 38 HB3 SER 9 2HB SER 9 -5.177 -10.293 0.382 39 HG SER 9 HG SER 9 -4.925 -12.262 1.057 40 H THR 10 H THR 10 -6.376 -9.156 -1.600 41 HA THR 10 HA THR 10 -4.942 -6.672 -1.997 42 HB THR 10 HB THR 10 -6.424 -6.088 -3.992 43 HG1 THR 10 HG1 THR 10 -6.499 -8.845 -4.531 44 HG21 THR 10 3HG2 THR 10 -4.575 -8.270 -4.807 45 HG22 THR 10 1HG2 THR 10 -3.902 -6.913 -3.906 46 HG23 THR 10 2HG2 THR 10 -4.733 -6.630 -5.435 47 H LYS 11 H LYS 11 -6.041 -4.934 -1.228 48 HA LYS 11 HA LYS 11 -8.739 -5.455 -0.172 49 HB2 LYS 11 1HB LYS 11 -6.660 -4.798 1.316 50 HB3 LYS 11 2HB LYS 11 -7.061 -3.172 0.781 51 HG2 LYS 11 1HG LYS 11 -9.005 -3.109 1.964 52 HG3 LYS 11 2HG LYS 11 -9.252 -4.854 1.866 53 HD2 LYS 11 1HD LYS 11 -7.204 -5.032 3.401 54 HD3 LYS 11 2HD LYS 11 -7.444 -3.309 3.702 55 HE2 LYS 11 1HE LYS 11 -9.765 -3.803 4.410 56 HE3 LYS 11 2HE LYS 11 -9.434 -5.522 4.199 57 HZ1 LYS 11 3HZ LYS 11 -8.377 -3.669 6.228 58 HZ2 LYS 11 1HZ LYS 11 -7.495 -5.051 5.810 59 HZ3 LYS 11 2HZ LYS 11 -9.059 -5.204 6.434 60 H SER 12 H SER 12 -10.204 -3.574 -0.086 61 HA SER 12 HA SER 12 -10.950 -2.545 -2.427 62 HB2 SER 12 1HB SER 12 -10.969 -1.050 0.205 63 HB3 SER 12 2HB SER 12 -11.896 -0.573 -1.217 64 HG SER 12 HG SER 12 -13.291 -1.803 -0.113 65 H HIS 13 H HIS 13 -8.751 -0.756 -0.259 66 HA HIS 13 HA HIS 13 -7.671 0.600 -2.643 67 HB2 HIS 13 1HB HIS 13 -7.652 1.813 0.112 68 HB3 HIS 13 2HB HIS 13 -7.432 2.614 -1.441 69 HD1 HIS 13 HD1 HIS 13 -9.703 2.579 -2.997 70 HD2 HIS 13 HD2 HIS 13 -10.166 2.016 1.093 71 HE1 HIS 13 HE1 HIS 13 -12.124 3.066 -2.521 72 H GLN 14 H GLN 14 -5.822 -0.474 -3.041 73 HA GLN 14 HA GLN 14 -4.053 -1.149 -0.809 74 HB2 GLN 14 1HB GLN 14 -4.509 -2.954 -2.365 75 HB3 GLN 14 2HB GLN 14 -3.991 -1.959 -3.720 76 HG2 GLN 14 1HG GLN 14 -1.771 -2.187 -3.222 77 HG3 GLN 14 2HG GLN 14 -2.072 -2.464 -1.507 78 HE21 GLN 14 1HE2 GLN 14 -0.333 -4.028 -2.982 79 HE22 GLN 14 2HE2 GLN 14 -0.982 -5.624 -3.114 80 H CYS 15 H CYS 15 -2.136 -0.181 -0.468 81 HA CYS 15 HA CYS 15 -1.575 2.279 -1.801 82 HB2 CYS 15 1HB CYS 15 -1.090 1.879 0.603 83 HB3 CYS 15 2HB CYS 15 0.161 0.732 0.135 84 H HIS 16 H HIS 16 0.509 2.805 -2.799 85 HA HIS 16 HA HIS 16 1.495 0.556 -4.423 86 HB2 HIS 16 1HB HIS 16 1.108 3.470 -5.009 87 HB3 HIS 16 2HB HIS 16 2.319 2.557 -5.904 88 HD1 HIS 16 HD1 HIS 16 -1.270 1.717 -4.931 89 HD2 HIS 16 HD2 HIS 16 1.199 1.903 -8.267 90 HE1 HIS 16 HE1 HIS 16 -2.682 0.930 -6.857 91 H GLU 17 H GLU 17 2.378 3.067 -2.215 92 HA GLU 17 HA GLU 17 5.155 3.153 -2.764 93 HB2 GLU 17 1HB GLU 17 3.873 3.711 -0.093 94 HB3 GLU 17 2HB GLU 17 5.372 4.374 -0.728 95 HG2 GLU 17 1HG GLU 17 2.609 4.940 -1.778 96 HG3 GLU 17 2HG GLU 17 3.580 6.016 -0.775 97 H CYS 18 H CYS 18 3.180 1.215 -0.574 98 HA CYS 18 HA CYS 18 5.535 -0.486 -0.081 99 HB2 CYS 18 1HB CYS 18 4.593 -0.977 2.164 100 HB3 CYS 18 2HB CYS 18 5.034 0.716 1.962 101 H GLY 19 H GLY 19 2.015 -0.318 -0.369 102 HA2 GLY 19 1HA GLY 19 0.907 -1.950 -1.785 103 HA3 GLY 19 2HA GLY 19 2.051 -3.149 -1.201 104 H ARG 20 H ARG 20 0.669 -0.895 1.036 105 HA ARG 20 HA ARG 20 -0.440 -3.003 2.606 106 HB2 ARG 20 1HB ARG 20 -0.239 -0.042 2.827 107 HB3 ARG 20 2HB ARG 20 -1.472 -0.847 3.788 108 HG2 ARG 20 1HG ARG 20 0.554 -2.405 4.444 109 HG3 ARG 20 2HG ARG 20 1.484 -0.973 3.998 110 HD2 ARG 20 1HD ARG 20 1.076 -0.761 6.306 111 HD3 ARG 20 2HD ARG 20 -0.067 0.330 5.524 112 HE ARG 20 HE ARG 20 -1.751 -0.897 6.439 113 HH11 ARG 20 1HH1 ARG 20 1.099 -2.890 6.277 114 HH12 ARG 20 2HH1 ARG 20 0.366 -4.232 7.093 115 HH21 ARG 20 1HH2 ARG 20 -2.727 -2.657 7.514 116 HH22 ARG 20 2HH2 ARG 20 -1.810 -4.098 7.795 117 H GLY 21 H GLY 21 -2.755 -2.746 3.480 118 HA2 GLY 21 1HA GLY 21 -4.589 -2.015 1.289 119 HA3 GLY 21 2HA GLY 21 -4.720 -3.579 2.079 120 H PHE 22 H PHE 22 -6.407 -0.986 1.875 121 HA PHE 22 HA PHE 22 -7.164 -0.988 4.712 122 HB2 PHE 22 1HB PHE 22 -6.980 1.482 2.975 123 HB3 PHE 22 2HB PHE 22 -7.559 1.433 4.637 124 HD1 PHE 22 HD2 PHE 22 -4.606 1.130 2.474 125 HD2 PHE 22 HD1 PHE 22 -6.044 1.324 6.475 126 HE1 PHE 22 HE2 PHE 22 -2.309 1.490 3.279 127 HE2 PHE 22 HE1 PHE 22 -3.749 1.684 7.286 128 HZ PHE 22 HZ PHE 22 -1.878 1.767 5.688 129 H THR 23 H THR 23 -9.352 -0.761 5.134 130 HA THR 23 HA THR 23 -11.111 -1.628 3.065 131 HB THR 23 HB THR 23 -11.764 -0.627 5.844 132 HG1 THR 23 HG1 THR 23 -10.494 -2.501 5.904 133 HG21 THR 23 3HG2 THR 23 -13.914 -1.624 5.578 134 HG22 THR 23 1HG2 THR 23 -13.461 -2.337 4.030 135 HG23 THR 23 2HG2 THR 23 -13.650 -0.590 4.175 136 H LEU 24 H LEU 24 -11.092 1.345 5.043 137 HA LEU 24 HA LEU 24 -12.857 2.647 3.139 138 HB2 LEU 24 1HB LEU 24 -11.681 3.489 5.776 139 HB3 LEU 24 2HB LEU 24 -12.630 4.576 4.764 140 HG LEU 24 HG LEU 24 -13.754 1.954 5.691 141 HD11 LEU 24 1HD1 LEU 24 -14.859 3.550 7.461 142 HD12 LEU 24 2HD1 LEU 24 -13.363 4.459 7.250 143 HD13 LEU 24 3HD1 LEU 24 -13.305 2.777 7.778 144 HD21 LEU 24 3HD2 LEU 24 -14.692 3.753 3.919 145 HD22 LEU 24 1HD2 LEU 24 -15.380 4.396 5.410 146 HD23 LEU 24 2HD2 LEU 24 -15.725 2.736 4.924 147 H LYS 25 H LYS 25 -12.310 4.276 1.771 148 HA LYS 25 HA LYS 25 -9.748 4.457 0.743 149 HB2 LYS 25 1HB LYS 25 -11.635 5.215 -0.541 150 HB3 LYS 25 2HB LYS 25 -12.016 6.449 0.653 151 HG2 LYS 25 1HG LYS 25 -10.998 7.604 -1.101 152 HG3 LYS 25 2HG LYS 25 -9.734 7.441 0.121 153 HD2 LYS 25 1HD LYS 25 -8.681 6.898 -1.904 154 HD3 LYS 25 2HD LYS 25 -9.023 5.340 -1.147 155 HE2 LYS 25 1HE LYS 25 -9.757 4.941 -3.282 156 HE3 LYS 25 2HE LYS 25 -11.246 5.516 -2.531 157 HZ1 LYS 25 3HZ LYS 25 -11.224 7.408 -3.730 158 HZ2 LYS 25 1HZ LYS 25 -10.292 6.491 -4.803 159 HZ3 LYS 25 2HZ LYS 25 -9.539 7.548 -3.719 160 H SER 26 H SER 26 -11.337 6.565 3.112 161 HA SER 26 HA SER 26 -9.416 8.522 3.392 162 HB2 SER 26 1HB SER 26 -11.681 8.410 4.527 163 HB3 SER 26 2HB SER 26 -10.941 7.341 5.719 164 HG SER 26 HG SER 26 -9.317 9.201 5.817 165 H HIS 27 H HIS 27 -9.592 5.392 5.061 166 HA HIS 27 HA HIS 27 -7.456 5.610 6.774 167 HB2 HIS 27 1HB HIS 27 -8.475 3.238 5.215 168 HB3 HIS 27 2HB HIS 27 -7.184 3.097 6.405 169 HD1 HIS 27 HD1 HIS 27 -9.991 1.711 6.675 170 HD2 HIS 27 HD2 HIS 27 -8.869 5.272 8.496 171 HE1 HIS 27 HE1 HIS 27 -11.501 1.949 8.671 172 H LEU 28 H LEU 28 -7.281 4.182 3.506 173 HA LEU 28 HA LEU 28 -4.514 3.941 3.387 174 HB2 LEU 28 1HB LEU 28 -5.822 2.822 1.769 175 HB3 LEU 28 2HB LEU 28 -6.586 4.321 1.245 176 HG LEU 28 HG LEU 28 -4.362 5.036 0.340 177 HD11 LEU 28 1HD1 LEU 28 -2.888 3.656 1.630 178 HD12 LEU 28 2HD1 LEU 28 -2.718 3.219 -0.070 179 HD13 LEU 28 3HD1 LEU 28 -3.649 2.188 1.015 180 HD21 LEU 28 3HD2 LEU 28 -4.508 3.627 -1.651 181 HD22 LEU 28 1HD2 LEU 28 -6.108 4.122 -1.099 182 HD23 LEU 28 2HD2 LEU 28 -5.531 2.487 -0.775 183 H ASN 29 H ASN 29 -6.575 6.610 2.256 184 HA ASN 29 HA ASN 29 -4.722 8.259 1.108 185 HB2 ASN 29 1HB ASN 29 -7.136 8.751 1.205 186 HB3 ASN 29 2HB ASN 29 -6.987 9.125 2.919 187 HD21 ASN 29 1HD2 ASN 29 -6.814 11.185 3.385 188 HD22 ASN 29 2HD2 ASN 29 -6.192 12.419 2.348 189 H GLN 30 H GLN 30 -5.610 8.255 4.562 190 HA GLN 30 HA GLN 30 -3.671 10.142 5.346 191 HB2 GLN 30 1HB GLN 30 -5.549 9.703 6.778 192 HB3 GLN 30 2HB GLN 30 -5.120 8.002 6.906 193 HG2 GLN 30 1HG GLN 30 -3.033 8.670 8.065 194 HG3 GLN 30 2HG GLN 30 -3.599 10.339 8.035 195 HE21 GLN 30 1HE2 GLN 30 -5.073 7.196 8.784 196 HE22 GLN 30 2HE2 GLN 30 -5.716 7.672 10.316 197 H HIS 31 H HIS 31 -3.556 6.679 4.903 198 HA HIS 31 HA HIS 31 -1.145 6.195 6.302 199 HB2 HIS 31 1HB HIS 31 -2.271 4.229 5.912 200 HB3 HIS 31 2HB HIS 31 -2.781 4.715 4.297 201 HD1 HIS 31 HD1 HIS 31 -0.095 2.935 6.122 202 HD2 HIS 31 HD2 HIS 31 -0.852 4.260 2.258 203 HE1 HIS 31 HE1 HIS 31 1.592 1.767 4.668 204 H GLN 32 H GLN 32 -1.810 6.687 2.839 205 HA GLN 32 HA GLN 32 0.666 6.404 1.754 206 HB2 GLN 32 1HB GLN 32 -1.512 8.384 1.134 207 HB3 GLN 32 2HB GLN 32 -0.029 8.330 0.190 208 HG2 GLN 32 1HG GLN 32 -0.480 6.166 -0.597 209 HG3 GLN 32 2HG GLN 32 -1.736 5.902 0.611 210 HE21 GLN 32 1HE2 GLN 32 -2.088 5.494 -2.134 211 HE22 GLN 32 2HE2 GLN 32 -3.253 6.632 -2.710 212 H ARG 33 H ARG 33 -0.370 8.871 3.938 213 HA ARG 33 HA ARG 33 1.450 10.906 3.404 214 HB2 ARG 33 1HB ARG 33 0.244 9.999 6.020 215 HB3 ARG 33 2HB ARG 33 1.189 11.472 5.846 216 HG2 ARG 33 1HG ARG 33 -0.506 12.088 4.011 217 HG3 ARG 33 2HG ARG 33 -1.507 10.823 4.726 218 HD2 ARG 33 1HD ARG 33 -2.186 12.808 5.781 219 HD3 ARG 33 2HD ARG 33 -1.136 12.005 6.947 220 HE ARG 33 HE ARG 33 0.277 13.860 5.293 221 HH11 ARG 33 1HH1 ARG 33 -1.739 13.560 8.115 222 HH12 ARG 33 2HH1 ARG 33 -1.139 15.006 8.858 223 HH21 ARG 33 1HH2 ARG 33 1.074 15.766 6.260 224 HH22 ARG 33 2HH2 ARG 33 0.460 16.260 7.801 225 H ILE 34 H ILE 34 1.815 7.995 5.381 226 HA ILE 34 HA ILE 34 4.201 8.441 6.633 227 HB ILE 34 HB ILE 34 4.545 6.098 6.746 228 HG12 ILE 34 1HG1 ILE 34 2.674 5.820 4.383 229 HG13 ILE 34 2HG1 ILE 34 4.425 5.655 4.315 230 HG21 ILE 34 1HG2 ILE 34 1.956 7.240 7.128 231 HG22 ILE 34 2HG2 ILE 34 1.781 5.555 6.638 232 HG23 ILE 34 3HG2 ILE 34 2.755 5.966 8.050 233 HD11 ILE 34 3HD1 ILE 34 2.920 3.549 4.448 234 HD12 ILE 34 1HD1 ILE 34 4.406 3.627 5.393 235 HD13 ILE 34 2HD1 ILE 34 2.851 3.932 6.168 236 H HIS 35 H HIS 35 3.656 7.853 3.240 237 HA HIS 35 HA HIS 35 6.530 7.658 2.729 238 HB2 HIS 35 1HB HIS 35 4.371 7.520 0.638 239 HB3 HIS 35 2HB HIS 35 5.998 6.849 0.581 240 HD1 HIS 35 HD1 HIS 35 6.380 4.836 2.437 241 HD2 HIS 35 HD2 HIS 35 2.481 5.699 1.289 242 HE1 HIS 35 HE1 HIS 35 5.029 2.811 3.068 243 H THR 36 H THR 36 3.792 9.779 2.262 244 HA THR 36 HA THR 36 4.778 11.527 0.349 245 HB THR 36 HB THR 36 3.103 12.284 2.751 246 HG1 THR 36 HG1 THR 36 2.044 11.723 0.204 247 HG21 THR 36 3HG2 THR 36 2.366 14.154 1.478 248 HG22 THR 36 1HG2 THR 36 3.172 13.568 0.024 249 HG23 THR 36 2HG2 THR 36 4.127 14.148 1.389 250 H GLY 37 H GLY 37 6.851 12.217 0.443 251 HA2 GLY 37 1HA GLY 37 8.408 13.851 1.082 252 HA3 GLY 37 2HA GLY 37 7.525 14.072 2.586 253 H GLU 38 H GLU 38 10.269 12.771 1.170 254 HA GLU 38 HA GLU 38 10.754 11.041 3.506 255 HB2 GLU 38 1HB GLU 38 12.409 9.857 2.081 256 HB3 GLU 38 2HB GLU 38 10.762 9.738 1.477 257 HG2 GLU 38 1HG GLU 38 11.186 11.311 -0.244 258 HG3 GLU 38 2HG GLU 38 12.742 11.753 0.456 259 H LYS 39 H LYS 39 12.806 11.105 4.493 260 HA LYS 39 HA LYS 39 14.426 13.476 3.830 261 HB2 LYS 39 1HB LYS 39 13.727 12.414 6.574 262 HB3 LYS 39 2HB LYS 39 14.891 13.697 6.268 263 HG2 LYS 39 1HG LYS 39 13.233 15.188 5.557 264 HG3 LYS 39 2HG LYS 39 12.044 13.901 5.350 265 HD2 LYS 39 1HD LYS 39 11.912 13.576 7.735 266 HD3 LYS 39 2HD LYS 39 13.218 14.733 8.002 267 HE2 LYS 39 1HE LYS 39 11.310 15.979 8.450 268 HE3 LYS 39 2HE LYS 39 11.683 16.406 6.781 269 HZ1 LYS 39 3HZ LYS 39 9.339 15.238 7.814 270 HZ2 LYS 39 1HZ LYS 39 10.037 14.171 6.702 271 HZ3 LYS 39 2HZ LYS 39 9.656 15.751 6.234 272 HA PRO 40 HA PRO 40 17.137 9.756 3.614 273 HB2 PRO 40 1HB PRO 40 18.580 10.669 1.503 274 HB3 PRO 40 2HB PRO 40 17.050 9.804 1.319 275 HG2 PRO 40 1HG PRO 40 17.584 12.748 1.229 276 HG3 PRO 40 2HG PRO 40 16.546 11.767 0.178 277 HD2 PRO 40 1HD PRO 40 15.563 13.268 2.206 278 HD3 PRO 40 2HD PRO 40 14.817 11.738 1.702 279 H SER 41 H SER 41 19.614 9.746 3.485 280 HA SER 41 HA SER 41 20.587 11.658 5.424 281 HB2 SER 41 1HB SER 41 21.746 9.179 4.164 282 HB3 SER 41 2HB SER 41 22.730 10.249 5.162 283 HG SER 41 HG SER 41 20.418 8.795 5.909 284 H GLY 42 H GLY 42 22.855 12.558 5.087 285 HA2 GLY 42 1HA GLY 42 22.824 14.305 2.875 286 HA3 GLY 42 2HA GLY 42 24.181 14.057 3.963 287 HA PRO 43 HA PRO 43 24.508 11.631 -0.242 288 HB2 PRO 43 1HB PRO 43 24.767 13.536 -2.159 289 HB3 PRO 43 2HB PRO 43 23.213 12.810 -1.730 290 HG2 PRO 43 1HG PRO 43 24.382 15.429 -0.872 291 HG3 PRO 43 2HG PRO 43 22.723 15.055 -1.376 292 HD2 PRO 43 1HD PRO 43 23.435 15.304 1.225 293 HD3 PRO 43 2HD PRO 43 22.157 14.196 0.686 294 H SER 44 H SER 44 26.007 14.415 1.137 295 HA SER 44 HA SER 44 28.173 15.074 1.358 296 HB2 SER 44 1HB SER 44 28.769 12.217 0.550 297 HB3 SER 44 2HB SER 44 29.901 13.329 1.321 298 HG SER 44 HG SER 44 28.603 13.331 3.151 299 H SER 45 H SER 45 26.982 15.746 -1.039 300 HA SER 45 HA SER 45 28.482 15.037 -3.324 301 HB2 SER 45 1HB SER 45 26.737 17.435 -2.736 302 HB3 SER 45 2HB SER 45 27.453 17.119 -4.316 303 HG SER 45 HG SER 45 25.191 16.268 -3.631 304 H GLY 46 H GLY 46 28.725 17.744 -1.051 305 HA2 GLY 46 1HA GLY 46 30.776 18.752 -0.437 306 HA3 GLY 46 2HA GLY 46 31.493 18.138 -1.919 Start of MODEL 12 1 H1 GLY 1 H GLY 1 10.047 -19.355 18.074 2 HA2 GLY 1 1HA GLY 1 8.291 -17.928 19.310 3 HA3 GLY 1 2HA GLY 1 9.471 -16.647 19.075 4 H SER 2 H SER 2 6.733 -18.038 17.844 5 HA SER 2 HA SER 2 6.987 -16.532 15.375 6 HB2 SER 2 1HB SER 2 6.396 -18.387 13.923 7 HB3 SER 2 2HB SER 2 7.857 -18.799 14.821 8 HG SER 2 HG SER 2 5.279 -19.551 15.707 9 H SER 3 H SER 3 4.974 -16.111 14.350 10 HA SER 3 HA SER 3 2.666 -16.534 16.130 11 HB2 SER 3 1HB SER 3 3.439 -14.159 15.766 12 HB3 SER 3 2HB SER 3 2.983 -14.341 14.072 13 HG SER 3 HG SER 3 1.425 -13.571 15.967 14 H GLY 4 H GLY 4 0.515 -16.420 14.907 15 HA2 GLY 4 1HA GLY 4 0.622 -17.477 12.198 16 HA3 GLY 4 2HA GLY 4 0.004 -18.576 13.422 17 H SER 5 H SER 5 -0.944 -16.537 11.086 18 HA SER 5 HA SER 5 -3.621 -16.354 12.142 19 HB2 SER 5 1HB SER 5 -2.566 -14.318 13.074 20 HB3 SER 5 2HB SER 5 -2.133 -13.811 11.441 21 HG SER 5 HG SER 5 -4.621 -14.221 11.206 22 H SER 6 H SER 6 -5.085 -16.509 10.549 23 HA SER 6 HA SER 6 -4.133 -16.135 7.784 24 HB2 SER 6 1HB SER 6 -5.618 -17.935 7.095 25 HB3 SER 6 2HB SER 6 -4.560 -18.511 8.383 26 HG SER 6 HG SER 6 -6.442 -19.133 9.158 27 H GLY 7 H GLY 7 -5.585 -15.267 6.263 28 HA2 GLY 7 1HA GLY 7 -8.246 -14.507 6.910 29 HA3 GLY 7 2HA GLY 7 -7.155 -13.143 7.108 30 H SER 8 H SER 8 -9.302 -14.335 5.054 31 HA SER 8 HA SER 8 -7.765 -13.632 2.643 32 HB2 SER 8 1HB SER 8 -8.738 -15.900 2.627 33 HB3 SER 8 2HB SER 8 -10.343 -15.208 2.862 34 HG SER 8 HG SER 8 -10.263 -14.327 0.850 35 H SER 9 H SER 9 -8.662 -11.567 4.266 36 HA SER 9 HA SER 9 -11.185 -10.563 3.343 37 HB2 SER 9 1HB SER 9 -10.410 -9.947 5.558 38 HB3 SER 9 2HB SER 9 -8.943 -9.235 4.885 39 HG SER 9 HG SER 9 -10.169 -7.627 3.955 40 H THR 10 H THR 10 -11.593 -9.407 1.579 41 HA THR 10 HA THR 10 -9.394 -8.686 -0.176 42 HB THR 10 HB THR 10 -12.376 -8.441 -0.621 43 HG1 THR 10 HG1 THR 10 -10.539 -10.513 -0.952 44 HG21 THR 10 3HG2 THR 10 -11.055 -8.650 -3.062 45 HG22 THR 10 1HG2 THR 10 -10.082 -7.515 -2.128 46 HG23 THR 10 2HG2 THR 10 -11.798 -7.200 -2.386 47 H LYS 11 H LYS 11 -8.924 -6.620 -0.890 48 HA LYS 11 HA LYS 11 -10.172 -4.433 0.643 49 HB2 LYS 11 1HB LYS 11 -8.090 -3.307 0.742 50 HB3 LYS 11 2HB LYS 11 -7.753 -4.977 1.175 51 HG2 LYS 11 1HG LYS 11 -7.465 -4.211 -1.674 52 HG3 LYS 11 2HG LYS 11 -6.250 -3.630 -0.533 53 HD2 LYS 11 1HD LYS 11 -7.058 -6.516 -0.579 54 HD3 LYS 11 2HD LYS 11 -5.867 -5.894 -1.723 55 HE2 LYS 11 1HE LYS 11 -4.466 -6.525 -0.040 56 HE3 LYS 11 2HE LYS 11 -4.820 -4.880 0.488 57 HZ1 LYS 11 3HZ LYS 11 -6.107 -5.606 2.198 58 HZ2 LYS 11 1HZ LYS 11 -5.042 -6.917 2.106 59 HZ3 LYS 11 2HZ LYS 11 -6.580 -7.027 1.412 60 H SER 12 H SER 12 -9.535 -2.233 -0.544 61 HA SER 12 HA SER 12 -10.012 -2.547 -3.427 62 HB2 SER 12 1HB SER 12 -11.765 -0.934 -3.437 63 HB3 SER 12 2HB SER 12 -12.148 -2.058 -2.133 64 HG SER 12 HG SER 12 -11.254 -0.536 -0.673 65 H HIS 13 H HIS 13 -9.122 -0.340 -0.800 66 HA HIS 13 HA HIS 13 -7.657 1.332 -2.707 67 HB2 HIS 13 1HB HIS 13 -8.091 1.863 0.234 68 HB3 HIS 13 2HB HIS 13 -7.588 3.012 -1.003 69 HD1 HIS 13 HD1 HIS 13 -9.467 3.666 -2.792 70 HD2 HIS 13 HD2 HIS 13 -10.796 1.650 0.589 71 HE1 HIS 13 HE1 HIS 13 -11.954 4.031 -2.726 72 H GLN 14 H GLN 14 -5.976 -0.231 -3.047 73 HA GLN 14 HA GLN 14 -4.259 -0.851 -0.778 74 HB2 GLN 14 1HB GLN 14 -4.923 -2.466 -2.708 75 HB3 GLN 14 2HB GLN 14 -3.674 -1.626 -3.617 76 HG2 GLN 14 1HG GLN 14 -2.166 -2.164 -1.593 77 HG3 GLN 14 2HG GLN 14 -3.404 -3.354 -1.195 78 HE21 GLN 14 1HE2 GLN 14 -0.517 -3.072 -2.567 79 HE22 GLN 14 2HE2 GLN 14 -0.591 -4.332 -3.746 80 H CYS 15 H CYS 15 -2.103 -0.230 -0.611 81 HA CYS 15 HA CYS 15 -1.488 2.303 -1.872 82 HB2 CYS 15 1HB CYS 15 -1.086 1.798 0.577 83 HB3 CYS 15 2HB CYS 15 0.230 0.746 0.064 84 H HIS 16 H HIS 16 0.589 2.726 -2.884 85 HA HIS 16 HA HIS 16 1.545 0.392 -4.403 86 HB2 HIS 16 1HB HIS 16 1.280 3.299 -5.118 87 HB3 HIS 16 2HB HIS 16 2.398 2.257 -5.994 88 HD1 HIS 16 HD1 HIS 16 -1.293 2.606 -5.255 89 HD2 HIS 16 HD2 HIS 16 1.249 0.681 -7.918 90 HE1 HIS 16 HE1 HIS 16 -2.791 1.599 -7.005 91 H GLU 17 H GLU 17 2.430 2.858 -2.192 92 HA GLU 17 HA GLU 17 5.229 2.894 -2.750 93 HB2 GLU 17 1HB GLU 17 3.921 3.638 -0.137 94 HB3 GLU 17 2HB GLU 17 5.450 4.220 -0.780 95 HG2 GLU 17 1HG GLU 17 2.730 4.801 -1.929 96 HG3 GLU 17 2HG GLU 17 3.692 5.901 -0.944 97 H CYS 18 H CYS 18 3.156 1.123 -0.515 98 HA CYS 18 HA CYS 18 5.457 -0.599 0.136 99 HB2 CYS 18 1HB CYS 18 4.436 -0.958 2.370 100 HB3 CYS 18 2HB CYS 18 4.912 0.716 2.099 101 H GLY 19 H GLY 19 1.965 -0.369 -0.328 102 HA2 GLY 19 1HA GLY 19 0.743 -1.987 -1.571 103 HA3 GLY 19 2HA GLY 19 1.969 -3.180 -1.168 104 H ARG 20 H ARG 20 -0.042 -0.981 0.787 105 HA ARG 20 HA ARG 20 -0.653 -3.220 2.563 106 HB2 ARG 20 1HB ARG 20 -0.722 -0.248 2.815 107 HB3 ARG 20 2HB ARG 20 -1.795 -1.196 3.836 108 HG2 ARG 20 1HG ARG 20 0.383 -2.529 4.386 109 HG3 ARG 20 2HG ARG 20 1.179 -1.058 3.825 110 HD2 ARG 20 1HD ARG 20 0.142 0.254 5.493 111 HD3 ARG 20 2HD ARG 20 -1.006 -1.025 5.889 112 HE ARG 20 HE ARG 20 1.774 -1.688 6.331 113 HH11 ARG 20 1HH1 ARG 20 -1.165 -0.408 7.689 114 HH12 ARG 20 2HH1 ARG 20 -0.704 -0.735 9.327 115 HH21 ARG 20 1HH2 ARG 20 2.392 -2.123 8.483 116 HH22 ARG 20 2HH2 ARG 20 1.319 -1.710 9.777 117 H GLY 21 H GLY 21 -2.980 -2.996 3.567 118 HA2 GLY 21 1HA GLY 21 -4.895 -2.580 1.358 119 HA3 GLY 21 2HA GLY 21 -4.952 -4.022 2.361 120 H PHE 22 H PHE 22 -6.202 -0.971 1.916 121 HA PHE 22 HA PHE 22 -7.166 -0.870 4.699 122 HB2 PHE 22 1HB PHE 22 -6.841 1.464 2.802 123 HB3 PHE 22 2HB PHE 22 -7.358 1.546 4.483 124 HD1 PHE 22 HD1 PHE 22 -5.750 1.067 6.294 125 HD2 PHE 22 HD2 PHE 22 -4.549 1.309 2.218 126 HE1 PHE 22 HE1 PHE 22 -3.408 1.324 7.003 127 HE2 PHE 22 HE2 PHE 22 -2.205 1.565 2.920 128 HZ PHE 22 HZ PHE 22 -1.631 1.573 5.315 129 H THR 23 H THR 23 -9.241 -1.345 4.900 130 HA THR 23 HA THR 23 -10.997 -1.849 2.813 131 HB THR 23 HB THR 23 -11.756 -1.009 5.618 132 HG1 THR 23 HG1 THR 23 -11.347 -3.039 6.202 133 HG21 THR 23 3HG2 THR 23 -13.621 -0.988 4.002 134 HG22 THR 23 1HG2 THR 23 -13.807 -2.250 5.219 135 HG23 THR 23 2HG2 THR 23 -13.265 -2.666 3.593 136 H LEU 24 H LEU 24 -10.859 1.039 4.898 137 HA LEU 24 HA LEU 24 -12.710 2.429 3.136 138 HB2 LEU 24 1HB LEU 24 -11.453 3.073 5.782 139 HB3 LEU 24 2HB LEU 24 -12.298 4.304 4.844 140 HG LEU 24 HG LEU 24 -13.657 1.738 5.595 141 HD11 LEU 24 1HD1 LEU 24 -12.601 3.447 7.487 142 HD12 LEU 24 2HD1 LEU 24 -13.924 2.307 7.730 143 HD13 LEU 24 3HD1 LEU 24 -14.272 3.987 7.321 144 HD21 LEU 24 3HD2 LEU 24 -14.454 4.449 4.638 145 HD22 LEU 24 1HD2 LEU 24 -15.580 3.510 5.618 146 HD23 LEU 24 2HD2 LEU 24 -14.986 2.859 4.090 147 H LYS 25 H LYS 25 -12.227 4.365 2.058 148 HA LYS 25 HA LYS 25 -9.704 4.480 0.826 149 HB2 LYS 25 1HB LYS 25 -12.069 5.462 0.149 150 HB3 LYS 25 2HB LYS 25 -11.438 6.908 0.926 151 HG2 LYS 25 1HG LYS 25 -9.932 5.455 -1.226 152 HG3 LYS 25 2HG LYS 25 -11.116 6.716 -1.577 153 HD2 LYS 25 1HD LYS 25 -9.827 8.376 -0.591 154 HD3 LYS 25 2HD LYS 25 -8.905 7.224 0.376 155 HE2 LYS 25 1HE LYS 25 -7.385 7.847 -1.258 156 HE3 LYS 25 2HE LYS 25 -8.057 6.352 -1.907 157 HZ1 LYS 25 3HZ LYS 25 -9.264 8.934 -2.638 158 HZ2 LYS 25 1HZ LYS 25 -9.257 7.476 -3.495 159 HZ3 LYS 25 2HZ LYS 25 -7.855 8.419 -3.418 160 H SER 26 H SER 26 -11.177 6.740 3.161 161 HA SER 26 HA SER 26 -9.161 8.517 3.532 162 HB2 SER 26 1HB SER 26 -9.962 8.811 5.846 163 HB3 SER 26 2HB SER 26 -11.306 8.663 4.713 164 HG SER 26 HG SER 26 -10.991 7.275 6.856 165 H HIS 27 H HIS 27 -9.387 5.294 4.977 166 HA HIS 27 HA HIS 27 -7.231 5.373 6.702 167 HB2 HIS 27 1HB HIS 27 -8.413 3.142 5.065 168 HB3 HIS 27 2HB HIS 27 -7.034 2.863 6.124 169 HD1 HIS 27 HD1 HIS 27 -9.815 1.529 6.575 170 HD2 HIS 27 HD2 HIS 27 -8.489 4.981 8.469 171 HE1 HIS 27 HE1 HIS 27 -11.152 1.686 8.699 172 H LEU 28 H LEU 28 -7.186 4.264 3.311 173 HA LEU 28 HA LEU 28 -4.414 3.896 3.145 174 HB2 LEU 28 1HB LEU 28 -5.778 2.909 1.489 175 HB3 LEU 28 2HB LEU 28 -6.517 4.454 1.072 176 HG LEU 28 HG LEU 28 -4.246 5.159 0.205 177 HD11 LEU 28 1HD1 LEU 28 -2.912 3.480 1.364 178 HD12 LEU 28 2HD1 LEU 28 -2.689 3.374 -0.382 179 HD13 LEU 28 3HD1 LEU 28 -3.712 2.201 0.449 180 HD21 LEU 28 3HD2 LEU 28 -4.569 4.072 -1.919 181 HD22 LEU 28 1HD2 LEU 28 -6.144 4.451 -1.221 182 HD23 LEU 28 2HD2 LEU 28 -5.530 2.799 -1.165 183 H ASN 29 H ASN 29 -6.424 6.686 2.245 184 HA ASN 29 HA ASN 29 -4.451 8.329 1.205 185 HB2 ASN 29 1HB ASN 29 -6.825 8.885 1.073 186 HB3 ASN 29 2HB ASN 29 -6.888 9.116 2.818 187 HD21 ASN 29 1HD2 ASN 29 -6.956 11.163 3.351 188 HD22 ASN 29 2HD2 ASN 29 -6.141 12.458 2.550 189 H GLN 30 H GLN 30 -5.703 8.422 4.547 190 HA GLN 30 HA GLN 30 -3.770 10.189 5.535 191 HB2 GLN 30 1HB GLN 30 -5.719 9.887 6.835 192 HB3 GLN 30 2HB GLN 30 -5.526 8.139 6.867 193 HG2 GLN 30 1HG GLN 30 -4.985 9.055 9.020 194 HG3 GLN 30 2HG GLN 30 -3.527 8.406 8.271 195 HE21 GLN 30 1HE2 GLN 30 -1.805 9.635 8.428 196 HE22 GLN 30 2HE2 GLN 30 -1.787 11.353 8.608 197 H HIS 31 H HIS 31 -3.495 6.934 4.624 198 HA HIS 31 HA HIS 31 -1.286 6.315 6.390 199 HB2 HIS 31 1HB HIS 31 -2.399 4.358 5.958 200 HB3 HIS 31 2HB HIS 31 -2.856 4.851 4.330 201 HD1 HIS 31 HD1 HIS 31 0.009 3.354 6.254 202 HD2 HIS 31 HD2 HIS 31 -1.136 4.043 2.320 203 HE1 HIS 31 HE1 HIS 31 1.653 2.079 4.842 204 H GLN 32 H GLN 32 -1.750 6.868 2.909 205 HA GLN 32 HA GLN 32 0.843 6.523 2.035 206 HB2 GLN 32 1HB GLN 32 -1.444 8.199 1.104 207 HB3 GLN 32 2HB GLN 32 0.134 8.456 0.372 208 HG2 GLN 32 1HG GLN 32 0.182 6.364 -0.590 209 HG3 GLN 32 2HG GLN 32 -0.976 5.695 0.560 210 HE21 GLN 32 1HE2 GLN 32 -1.496 5.058 -1.903 211 HE22 GLN 32 2HE2 GLN 32 -2.784 5.990 -2.578 212 H ARG 33 H ARG 33 -0.487 9.087 3.935 213 HA ARG 33 HA ARG 33 1.226 11.192 3.439 214 HB2 ARG 33 1HB ARG 33 0.366 10.443 6.226 215 HB3 ARG 33 2HB ARG 33 0.631 12.050 5.562 216 HG2 ARG 33 1HG ARG 33 -1.674 10.194 5.131 217 HG3 ARG 33 2HG ARG 33 -1.680 11.869 5.686 218 HD2 ARG 33 1HD ARG 33 -0.821 11.038 2.923 219 HD3 ARG 33 2HD ARG 33 -2.473 11.502 3.325 220 HE ARG 33 HE ARG 33 -0.232 13.246 2.962 221 HH11 ARG 33 1HH1 ARG 33 -3.291 12.860 4.579 222 HH12 ARG 33 2HH1 ARG 33 -3.567 14.562 4.744 223 HH21 ARG 33 1HH2 ARG 33 -0.584 15.490 3.173 224 HH22 ARG 33 2HH2 ARG 33 -2.027 16.057 3.943 225 H ILE 34 H ILE 34 1.909 8.158 4.917 226 HA ILE 34 HA ILE 34 4.228 8.928 6.373 227 HB ILE 34 HB ILE 34 4.660 6.623 6.693 228 HG12 ILE 34 1HG1 ILE 34 2.853 6.142 4.315 229 HG13 ILE 34 2HG1 ILE 34 4.588 5.855 4.397 230 HG21 ILE 34 1HG2 ILE 34 2.885 6.862 8.055 231 HG22 ILE 34 2HG2 ILE 34 1.866 7.533 6.782 232 HG23 ILE 34 3HG2 ILE 34 2.097 5.789 6.899 233 HD11 ILE 34 3HD1 ILE 34 2.343 4.272 5.516 234 HD12 ILE 34 1HD1 ILE 34 3.807 3.739 4.689 235 HD13 ILE 34 2HD1 ILE 34 3.886 4.266 6.371 236 H HIS 35 H HIS 35 3.642 7.844 3.085 237 HA HIS 35 HA HIS 35 6.467 7.644 2.480 238 HB2 HIS 35 1HB HIS 35 4.150 7.554 0.544 239 HB3 HIS 35 2HB HIS 35 5.784 6.952 0.284 240 HD1 HIS 35 HD1 HIS 35 6.436 4.957 2.140 241 HD2 HIS 35 HD2 HIS 35 2.431 5.594 1.234 242 HE1 HIS 35 HE1 HIS 35 5.248 2.851 2.829 243 H THR 36 H THR 36 5.173 10.225 3.317 244 HA THR 36 HA THR 36 5.170 11.937 1.029 245 HB THR 36 HB THR 36 3.881 12.499 3.045 246 HG1 THR 36 HG1 THR 36 5.928 14.433 2.629 247 HG21 THR 36 3HG2 THR 36 6.582 12.927 4.327 248 HG22 THR 36 1HG2 THR 36 5.435 11.652 4.734 249 HG23 THR 36 2HG2 THR 36 5.026 13.339 5.045 250 H GLY 37 H GLY 37 7.552 10.989 3.430 251 HA2 GLY 37 1HA GLY 37 9.576 12.476 1.880 252 HA3 GLY 37 2HA GLY 37 9.573 12.517 3.637 253 H GLU 38 H GLU 38 10.586 10.934 4.744 254 HA GLU 38 HA GLU 38 12.208 9.090 3.249 255 HB2 GLU 38 1HB GLU 38 12.843 10.339 5.408 256 HB3 GLU 38 2HB GLU 38 11.900 9.111 6.242 257 HG2 GLU 38 1HG GLU 38 14.074 8.315 6.355 258 HG3 GLU 38 2HG GLU 38 13.369 7.415 5.013 259 H LYS 39 H LYS 39 12.112 6.856 3.254 260 HA LYS 39 HA LYS 39 9.517 5.736 4.063 261 HB2 LYS 39 1HB LYS 39 10.228 5.635 1.637 262 HB3 LYS 39 2HB LYS 39 11.502 4.530 2.135 263 HG2 LYS 39 1HG LYS 39 9.992 2.851 2.703 264 HG3 LYS 39 2HG LYS 39 8.632 3.973 2.781 265 HD2 LYS 39 1HD LYS 39 9.175 4.338 0.247 266 HD3 LYS 39 2HD LYS 39 9.972 2.770 0.397 267 HE2 LYS 39 1HE LYS 39 7.139 3.248 1.290 268 HE3 LYS 39 2HE LYS 39 7.546 2.751 -0.352 269 HZ1 LYS 39 3HZ LYS 39 7.119 1.087 1.752 270 HZ2 LYS 39 1HZ LYS 39 8.807 1.130 1.646 271 HZ3 LYS 39 2HZ LYS 39 7.887 0.667 0.305 272 HA PRO 40 HA PRO 40 11.653 3.531 7.263 273 HB2 PRO 40 1HB PRO 40 9.578 1.939 7.990 274 HB3 PRO 40 2HB PRO 40 9.680 3.646 8.435 275 HG2 PRO 40 1HG PRO 40 8.136 2.355 6.219 276 HG3 PRO 40 2HG PRO 40 7.631 3.635 7.337 277 HD2 PRO 40 1HD PRO 40 8.434 4.149 4.803 278 HD3 PRO 40 2HD PRO 40 8.712 5.282 6.141 279 H SER 41 H SER 41 12.650 1.558 7.526 280 HA SER 41 HA SER 41 12.579 -0.208 5.216 281 HB2 SER 41 1HB SER 41 14.391 -0.203 7.643 282 HB3 SER 41 2HB SER 41 14.575 -1.250 6.236 283 HG SER 41 HG SER 41 14.423 1.511 5.824 284 H GLY 42 H GLY 42 11.486 -2.057 5.163 285 HA2 GLY 42 1HA GLY 42 10.846 -3.387 7.715 286 HA3 GLY 42 2HA GLY 42 9.590 -3.106 6.519 287 HA PRO 43 HA PRO 43 12.044 -7.154 5.826 288 HB2 PRO 43 1HB PRO 43 10.333 -8.914 6.984 289 HB3 PRO 43 2HB PRO 43 11.674 -8.162 7.857 290 HG2 PRO 43 1HG PRO 43 8.772 -7.424 7.841 291 HG3 PRO 43 2HG PRO 43 9.896 -7.516 9.210 292 HD2 PRO 43 1HD PRO 43 9.219 -5.172 8.036 293 HD3 PRO 43 2HD PRO 43 10.818 -5.453 8.754 294 H SER 44 H SER 44 11.578 -7.082 3.664 295 HA SER 44 HA SER 44 9.073 -8.347 2.846 296 HB2 SER 44 1HB SER 44 9.963 -5.593 2.105 297 HB3 SER 44 2HB SER 44 9.145 -6.566 0.882 298 HG SER 44 HG SER 44 7.984 -5.157 2.687 299 H SER 45 H SER 45 9.153 -9.331 0.772 300 HA SER 45 HA SER 45 10.279 -10.863 -0.548 301 HB2 SER 45 1HB SER 45 11.258 -9.774 -2.425 302 HB3 SER 45 2HB SER 45 10.016 -8.675 -1.826 303 HG SER 45 HG SER 45 11.900 -7.760 -0.566 304 H GLY 46 H GLY 46 11.469 -10.948 1.924 305 HA2 GLY 46 1HA GLY 46 13.869 -12.203 1.500 306 HA3 GLY 46 2HA GLY 46 14.299 -10.520 1.765 Start of MODEL 13 1 H1 GLY 1 H GLY 1 5.173 -1.351 11.120 2 HA2 GLY 1 1HA GLY 1 4.975 -3.120 9.553 3 HA3 GLY 1 2HA GLY 1 5.410 -3.933 11.049 4 H SER 2 H SER 2 4.024 -5.365 11.925 5 HA SER 2 HA SER 2 1.567 -5.893 10.439 6 HB2 SER 2 1HB SER 2 3.183 -7.743 10.886 7 HB3 SER 2 2HB SER 2 2.867 -7.554 12.611 8 HG SER 2 HG SER 2 1.605 -9.204 11.456 9 H SER 3 H SER 3 -0.455 -6.143 11.446 10 HA SER 3 HA SER 3 -0.727 -4.579 13.912 11 HB2 SER 3 1HB SER 3 -3.146 -4.453 13.263 12 HB3 SER 3 2HB SER 3 -2.053 -3.735 12.080 13 HG SER 3 HG SER 3 -3.070 -6.380 11.919 14 H GLY 4 H GLY 4 -0.297 -6.087 15.497 15 HA2 GLY 4 1HA GLY 4 -0.576 -7.986 16.789 16 HA3 GLY 4 2HA GLY 4 -2.267 -7.529 16.655 17 H SER 5 H SER 5 -3.256 -9.462 16.474 18 HA SER 5 HA SER 5 -2.263 -11.341 14.444 19 HB2 SER 5 1HB SER 5 -4.144 -11.766 16.777 20 HB3 SER 5 2HB SER 5 -3.725 -13.007 15.596 21 HG SER 5 HG SER 5 -2.314 -13.298 17.236 22 H SER 6 H SER 6 -5.293 -9.931 15.665 23 HA SER 6 HA SER 6 -7.111 -10.903 13.889 24 HB2 SER 6 1HB SER 6 -7.736 -9.398 15.708 25 HB3 SER 6 2HB SER 6 -6.931 -8.054 14.900 26 HG SER 6 HG SER 6 -8.535 -8.923 13.106 27 H GLY 7 H GLY 7 -7.353 -10.888 11.755 28 HA2 GLY 7 1HA GLY 7 -6.280 -8.628 10.213 29 HA3 GLY 7 2HA GLY 7 -5.780 -10.258 9.786 30 H SER 8 H SER 8 -6.958 -8.757 7.878 31 HA SER 8 HA SER 8 -9.309 -10.306 7.280 32 HB2 SER 8 1HB SER 8 -10.360 -8.549 8.582 33 HB3 SER 8 2HB SER 8 -9.527 -7.309 7.645 34 HG SER 8 HG SER 8 -11.740 -8.850 6.993 35 H SER 9 H SER 9 -9.418 -10.679 5.154 36 HA SER 9 HA SER 9 -7.427 -9.568 3.424 37 HB2 SER 9 1HB SER 9 -8.495 -10.999 1.688 38 HB3 SER 9 2HB SER 9 -8.086 -11.890 3.154 39 HG SER 9 HG SER 9 -10.165 -12.108 3.627 40 H THR 10 H THR 10 -10.979 -9.413 3.527 41 HA THR 10 HA THR 10 -11.685 -7.993 1.387 42 HB THR 10 HB THR 10 -12.548 -7.174 4.167 43 HG1 THR 10 HG1 THR 10 -12.973 -9.333 4.007 44 HG21 THR 10 3HG2 THR 10 -14.296 -6.057 3.228 45 HG22 THR 10 1HG2 THR 10 -14.379 -7.134 1.835 46 HG23 THR 10 2HG2 THR 10 -13.143 -5.877 1.906 47 H LYS 11 H LYS 11 -10.725 -6.376 0.355 48 HA LYS 11 HA LYS 11 -9.980 -3.981 1.863 49 HB2 LYS 11 1HB LYS 11 -7.885 -5.124 1.676 50 HB3 LYS 11 2HB LYS 11 -8.169 -5.493 -0.020 51 HG2 LYS 11 1HG LYS 11 -8.266 -2.853 -0.195 52 HG3 LYS 11 2HG LYS 11 -7.263 -2.975 1.252 53 HD2 LYS 11 1HD LYS 11 -5.730 -2.925 -0.519 54 HD3 LYS 11 2HD LYS 11 -5.849 -4.633 -0.091 55 HE2 LYS 11 1HE LYS 11 -5.906 -4.428 -2.484 56 HE3 LYS 11 2HE LYS 11 -7.501 -4.923 -1.918 57 HZ1 LYS 11 3HZ LYS 11 -7.717 -3.214 -3.574 58 HZ2 LYS 11 1HZ LYS 11 -6.689 -2.179 -2.715 59 HZ3 LYS 11 2HZ LYS 11 -8.202 -2.589 -2.079 60 H SER 12 H SER 12 -10.164 -2.063 0.726 61 HA SER 12 HA SER 12 -11.514 -2.298 -1.878 62 HB2 SER 12 1HB SER 12 -12.647 -1.187 0.181 63 HB3 SER 12 2HB SER 12 -11.578 0.173 -0.165 64 HG SER 12 HG SER 12 -12.556 0.460 -2.104 65 H HIS 13 H HIS 13 -9.074 -0.449 -0.102 66 HA HIS 13 HA HIS 13 -7.949 0.393 -2.692 67 HB2 HIS 13 1HB HIS 13 -7.662 2.015 -0.172 68 HB3 HIS 13 2HB HIS 13 -7.397 2.521 -1.838 69 HD1 HIS 13 HD1 HIS 13 -9.481 3.162 -3.229 70 HD2 HIS 13 HD2 HIS 13 -10.318 2.102 0.700 71 HE1 HIS 13 HE1 HIS 13 -11.854 3.892 -2.827 72 H GLN 14 H GLN 14 -5.739 0.291 -2.932 73 HA GLN 14 HA GLN 14 -4.221 -0.838 -0.676 74 HB2 GLN 14 1HB GLN 14 -4.690 -2.635 -2.237 75 HB3 GLN 14 2HB GLN 14 -4.088 -1.670 -3.578 76 HG2 GLN 14 1HG GLN 14 -1.892 -1.630 -2.145 77 HG3 GLN 14 2HG GLN 14 -2.592 -3.083 -1.434 78 HE21 GLN 14 1HE2 GLN 14 -0.209 -2.721 -3.112 79 HE22 GLN 14 2HE2 GLN 14 -0.431 -3.765 -4.471 80 H CYS 15 H CYS 15 -2.123 -0.144 -0.426 81 HA CYS 15 HA CYS 15 -1.470 2.352 -1.724 82 HB2 CYS 15 1HB CYS 15 -1.110 1.918 0.726 83 HB3 CYS 15 2HB CYS 15 0.176 0.801 0.281 84 H HIS 16 H HIS 16 0.444 2.780 -2.889 85 HA HIS 16 HA HIS 16 1.518 0.417 -4.269 86 HB2 HIS 16 1HB HIS 16 1.064 3.256 -5.099 87 HB3 HIS 16 2HB HIS 16 2.325 2.320 -5.897 88 HD1 HIS 16 HD1 HIS 16 1.298 -0.183 -6.729 89 HD2 HIS 16 HD2 HIS 16 -1.284 3.055 -6.401 90 HE1 HIS 16 HE1 HIS 16 -0.694 -0.766 -8.148 91 H GLU 17 H GLU 17 2.319 2.896 -2.083 92 HA GLU 17 HA GLU 17 5.102 3.108 -2.681 93 HB2 GLU 17 1HB GLU 17 3.822 3.703 -0.018 94 HB3 GLU 17 2HB GLU 17 5.277 4.413 -0.704 95 HG2 GLU 17 1HG GLU 17 2.491 4.800 -1.776 96 HG3 GLU 17 2HG GLU 17 3.355 5.939 -0.744 97 H CYS 18 H CYS 18 3.188 1.211 -0.394 98 HA CYS 18 HA CYS 18 5.597 -0.389 0.174 99 HB2 CYS 18 1HB CYS 18 4.538 -0.903 2.388 100 HB3 CYS 18 2HB CYS 18 5.006 0.782 2.185 101 H GLY 19 H GLY 19 2.105 -0.395 -0.319 102 HA2 GLY 19 1HA GLY 19 1.102 -2.101 -1.690 103 HA3 GLY 19 2HA GLY 19 2.314 -3.228 -1.099 104 H ARG 20 H ARG 20 0.425 -0.989 0.864 105 HA ARG 20 HA ARG 20 -0.530 -3.247 2.438 106 HB2 ARG 20 1HB ARG 20 -0.364 -0.289 2.866 107 HB3 ARG 20 2HB ARG 20 -1.493 -1.236 3.826 108 HG2 ARG 20 1HG ARG 20 0.642 -2.729 4.234 109 HG3 ARG 20 2HG ARG 20 1.475 -1.221 3.848 110 HD2 ARG 20 1HD ARG 20 1.234 -1.019 6.124 111 HD3 ARG 20 2HD ARG 20 -0.220 -0.199 5.558 112 HE ARG 20 HE ARG 20 -1.067 -2.733 5.889 113 HH11 ARG 20 1HH1 ARG 20 0.699 -0.549 7.947 114 HH12 ARG 20 2HH1 ARG 20 0.069 -1.217 9.416 115 HH21 ARG 20 1HH2 ARG 20 -1.903 -3.621 7.816 116 HH22 ARG 20 2HH2 ARG 20 -1.410 -2.965 9.341 117 H GLY 21 H GLY 21 -2.849 -2.962 3.327 118 HA2 GLY 21 1HA GLY 21 -4.638 -2.089 1.148 119 HA3 GLY 21 2HA GLY 21 -4.836 -3.663 1.905 120 H PHE 22 H PHE 22 -6.409 -0.990 1.742 121 HA PHE 22 HA PHE 22 -7.179 -1.013 4.577 122 HB2 PHE 22 1HB PHE 22 -6.893 1.457 2.852 123 HB3 PHE 22 2HB PHE 22 -7.531 1.428 4.492 124 HD1 PHE 22 HD1 PHE 22 -6.070 1.105 6.394 125 HD2 PHE 22 HD2 PHE 22 -4.532 1.199 2.426 126 HE1 PHE 22 HE1 PHE 22 -3.795 1.395 7.286 127 HE2 PHE 22 HE2 PHE 22 -2.255 1.488 3.312 128 HZ PHE 22 HZ PHE 22 -1.884 1.585 5.744 129 H THR 23 H THR 23 -9.335 -0.993 4.973 130 HA THR 23 HA THR 23 -11.112 -1.691 2.892 131 HB THR 23 HB THR 23 -12.887 -1.194 4.730 132 HG1 THR 23 HG1 THR 23 -12.033 -1.015 6.798 133 HG21 THR 23 3HG2 THR 23 -12.262 -3.442 4.153 134 HG22 THR 23 1HG2 THR 23 -12.273 -3.308 5.911 135 HG23 THR 23 2HG2 THR 23 -10.742 -3.296 5.034 136 H LEU 24 H LEU 24 -11.021 1.232 4.939 137 HA LEU 24 HA LEU 24 -12.802 2.603 3.099 138 HB2 LEU 24 1HB LEU 24 -11.554 3.399 5.720 139 HB3 LEU 24 2HB LEU 24 -12.557 4.482 4.757 140 HG LEU 24 HG LEU 24 -14.314 2.546 4.969 141 HD11 LEU 24 1HD1 LEU 24 -12.336 1.306 6.302 142 HD12 LEU 24 2HD1 LEU 24 -14.049 1.008 6.595 143 HD13 LEU 24 3HD1 LEU 24 -13.153 2.109 7.642 144 HD21 LEU 24 3HD2 LEU 24 -14.898 3.580 7.297 145 HD22 LEU 24 1HD2 LEU 24 -14.961 4.574 5.841 146 HD23 LEU 24 2HD2 LEU 24 -13.569 4.678 6.920 147 H LYS 25 H LYS 25 -12.277 4.406 1.891 148 HA LYS 25 HA LYS 25 -9.706 4.531 0.790 149 HB2 LYS 25 1HB LYS 25 -11.697 5.319 -0.396 150 HB3 LYS 25 2HB LYS 25 -11.892 6.621 0.770 151 HG2 LYS 25 1HG LYS 25 -10.908 7.606 -1.114 152 HG3 LYS 25 2HG LYS 25 -9.596 7.418 0.052 153 HD2 LYS 25 1HD LYS 25 -8.977 5.292 -1.104 154 HD3 LYS 25 2HD LYS 25 -10.183 5.671 -2.336 155 HE2 LYS 25 1HE LYS 25 -8.337 6.564 -3.333 156 HE3 LYS 25 2HE LYS 25 -8.866 7.964 -2.401 157 HZ1 LYS 25 3HZ LYS 25 -6.500 7.592 -2.144 158 HZ2 LYS 25 1HZ LYS 25 -6.774 6.021 -1.580 159 HZ3 LYS 25 2HZ LYS 25 -7.290 7.349 -0.668 160 H SER 26 H SER 26 -11.267 6.542 3.253 161 HA SER 26 HA SER 26 -9.356 8.512 3.557 162 HB2 SER 26 1HB SER 26 -10.265 8.907 5.737 163 HB3 SER 26 2HB SER 26 -11.598 8.365 4.719 164 HG SER 26 HG SER 26 -11.873 6.976 6.280 165 H HIS 27 H HIS 27 -9.459 5.294 5.037 166 HA HIS 27 HA HIS 27 -7.296 5.489 6.751 167 HB2 HIS 27 1HB HIS 27 -8.325 3.145 5.150 168 HB3 HIS 27 2HB HIS 27 -7.041 2.993 6.346 169 HD1 HIS 27 HD1 HIS 27 -9.839 1.586 6.579 170 HD2 HIS 27 HD2 HIS 27 -8.755 5.129 8.457 171 HE1 HIS 27 HE1 HIS 27 -11.365 1.786 8.568 172 H LEU 28 H LEU 28 -7.211 4.162 3.437 173 HA LEU 28 HA LEU 28 -4.442 3.922 3.248 174 HB2 LEU 28 1HB LEU 28 -5.750 2.822 1.634 175 HB3 LEU 28 2HB LEU 28 -6.590 4.306 1.187 176 HG LEU 28 HG LEU 28 -4.589 5.135 0.085 177 HD11 LEU 28 1HD1 LEU 28 -2.674 3.517 -0.219 178 HD12 LEU 28 2HD1 LEU 28 -3.365 2.587 1.110 179 HD13 LEU 28 3HD1 LEU 28 -2.827 4.245 1.380 180 HD21 LEU 28 3HD2 LEU 28 -5.883 4.020 -1.455 181 HD22 LEU 28 1HD2 LEU 28 -5.685 2.460 -0.656 182 HD23 LEU 28 2HD2 LEU 28 -4.358 3.145 -1.595 183 H ASN 29 H ASN 29 -6.547 6.612 2.269 184 HA ASN 29 HA ASN 29 -4.661 8.279 1.129 185 HB2 ASN 29 1HB ASN 29 -7.068 8.747 1.087 186 HB3 ASN 29 2HB ASN 29 -7.044 9.073 2.818 187 HD21 ASN 29 1HD2 ASN 29 -6.064 10.957 3.576 188 HD22 ASN 29 2HD2 ASN 29 -5.742 12.297 2.534 189 H GLN 30 H GLN 30 -5.734 8.297 4.531 190 HA GLN 30 HA GLN 30 -3.771 10.168 5.364 191 HB2 GLN 30 1HB GLN 30 -5.652 10.058 6.748 192 HB3 GLN 30 2HB GLN 30 -5.631 8.300 6.798 193 HG2 GLN 30 1HG GLN 30 -3.968 8.228 8.387 194 HG3 GLN 30 2HG GLN 30 -3.370 9.837 7.986 195 HE21 GLN 30 1HE2 GLN 30 -3.479 9.860 10.426 196 HE22 GLN 30 2HE2 GLN 30 -4.944 10.446 11.129 197 H HIS 31 H HIS 31 -3.504 6.966 4.466 198 HA HIS 31 HA HIS 31 -1.344 6.311 6.300 199 HB2 HIS 31 1HB HIS 31 -2.515 4.374 5.923 200 HB3 HIS 31 2HB HIS 31 -2.943 4.826 4.275 201 HD1 HIS 31 HD1 HIS 31 -0.302 3.117 6.275 202 HD2 HIS 31 HD2 HIS 31 -1.059 4.113 2.312 203 HE1 HIS 31 HE1 HIS 31 1.364 1.806 4.922 204 H GLN 32 H GLN 32 -1.824 7.012 2.869 205 HA GLN 32 HA GLN 32 0.754 6.498 1.951 206 HB2 GLN 32 1HB GLN 32 -1.486 8.244 1.042 207 HB3 GLN 32 2HB GLN 32 0.095 8.472 0.305 208 HG2 GLN 32 1HG GLN 32 0.133 6.241 -0.504 209 HG3 GLN 32 2HG GLN 32 -1.292 5.810 0.441 210 HE21 GLN 32 1HE2 GLN 32 -2.265 5.085 -1.502 211 HE22 GLN 32 2HE2 GLN 32 -2.956 6.208 -2.618 212 H ARG 33 H ARG 33 -0.282 8.844 4.141 213 HA ARG 33 HA ARG 33 1.469 10.975 3.548 214 HB2 ARG 33 1HB ARG 33 0.539 10.248 6.320 215 HB3 ARG 33 2HB ARG 33 0.913 11.843 5.681 216 HG2 ARG 33 1HG ARG 33 -1.503 10.146 5.211 217 HG3 ARG 33 2HG ARG 33 -1.403 11.817 5.769 218 HD2 ARG 33 1HD ARG 33 -0.655 10.877 3.004 219 HD3 ARG 33 2HD ARG 33 -2.205 11.599 3.433 220 HE ARG 33 HE ARG 33 0.072 13.217 4.124 221 HH11 ARG 33 1HH1 ARG 33 -2.219 12.395 1.636 222 HH12 ARG 33 2HH1 ARG 33 -2.041 13.898 0.793 223 HH21 ARG 33 1HH2 ARG 33 0.316 15.200 3.023 224 HH22 ARG 33 2HH2 ARG 33 -0.598 15.492 1.582 225 H ILE 34 H ILE 34 2.041 7.866 4.799 226 HA ILE 34 HA ILE 34 4.374 8.501 6.343 227 HB ILE 34 HB ILE 34 4.687 6.159 6.613 228 HG12 ILE 34 1HG1 ILE 34 2.759 5.829 4.306 229 HG13 ILE 34 2HG1 ILE 34 4.476 5.441 4.303 230 HG21 ILE 34 1HG2 ILE 34 2.009 7.301 6.863 231 HG22 ILE 34 2HG2 ILE 34 2.038 5.538 6.848 232 HG23 ILE 34 3HG2 ILE 34 2.985 6.425 8.042 233 HD11 ILE 34 3HD1 ILE 34 2.204 3.990 5.562 234 HD12 ILE 34 1HD1 ILE 34 3.533 3.374 4.579 235 HD13 ILE 34 2HD1 ILE 34 3.820 3.844 6.255 236 H HIS 35 H HIS 35 3.733 8.245 3.041 237 HA HIS 35 HA HIS 35 6.579 7.769 2.444 238 HB2 HIS 35 1HB HIS 35 4.341 7.488 0.448 239 HB3 HIS 35 2HB HIS 35 5.977 6.842 0.355 240 HD1 HIS 35 HD1 HIS 35 6.491 4.903 2.216 241 HD2 HIS 35 HD2 HIS 35 2.506 5.718 1.372 242 HE1 HIS 35 HE1 HIS 35 5.207 2.904 3.042 243 H THR 36 H THR 36 3.828 9.860 1.956 244 HA THR 36 HA THR 36 4.675 11.482 -0.106 245 HB THR 36 HB THR 36 3.340 13.293 0.920 246 HG1 THR 36 HG1 THR 36 2.296 12.774 2.948 247 HG21 THR 36 3HG2 THR 36 1.950 11.930 -0.306 248 HG22 THR 36 1HG2 THR 36 1.218 11.779 1.291 249 HG23 THR 36 2HG2 THR 36 2.287 10.512 0.687 250 H GLY 37 H GLY 37 6.463 12.634 -0.389 251 HA2 GLY 37 1HA GLY 37 7.766 14.560 0.365 252 HA3 GLY 37 2HA GLY 37 7.712 13.875 1.982 253 H GLU 38 H GLU 38 9.881 13.691 2.338 254 HA GLU 38 HA GLU 38 11.656 12.556 0.393 255 HB2 GLU 38 1HB GLU 38 12.287 14.263 2.156 256 HB3 GLU 38 2HB GLU 38 12.202 12.960 3.332 257 HG2 GLU 38 1HG GLU 38 14.492 13.492 2.492 258 HG3 GLU 38 2HG GLU 38 14.004 11.807 2.322 259 H LYS 39 H LYS 39 12.701 10.561 0.464 260 HA LYS 39 HA LYS 39 11.355 8.532 2.123 261 HB2 LYS 39 1HB LYS 39 11.925 6.912 0.362 262 HB3 LYS 39 2HB LYS 39 10.929 8.223 -0.256 263 HG2 LYS 39 1HG LYS 39 13.126 9.303 -0.991 264 HG3 LYS 39 2HG LYS 39 13.849 7.719 -0.703 265 HD2 LYS 39 1HD LYS 39 12.589 6.706 -2.386 266 HD3 LYS 39 2HD LYS 39 11.401 8.011 -2.411 267 HE2 LYS 39 1HE LYS 39 13.145 9.519 -3.315 268 HE3 LYS 39 2HE LYS 39 14.256 8.152 -3.376 269 HZ1 LYS 39 3HZ LYS 39 13.294 8.463 -5.524 270 HZ2 LYS 39 1HZ LYS 39 11.724 8.452 -4.895 271 HZ3 LYS 39 2HZ LYS 39 12.654 7.040 -4.870 272 HA PRO 40 HA PRO 40 15.521 8.450 3.895 273 HB2 PRO 40 1HB PRO 40 14.757 7.166 6.162 274 HB3 PRO 40 2HB PRO 40 14.564 8.908 5.933 275 HG2 PRO 40 1HG PRO 40 12.543 6.721 5.623 276 HG3 PRO 40 2HG PRO 40 12.362 8.312 6.386 277 HD2 PRO 40 1HD PRO 40 11.476 7.788 3.882 278 HD3 PRO 40 2HD PRO 40 12.075 9.387 4.368 279 H SER 41 H SER 41 13.458 6.055 2.729 280 HA SER 41 HA SER 41 14.559 3.670 3.617 281 HB2 SER 41 1HB SER 41 13.263 4.454 1.015 282 HB3 SER 41 2HB SER 41 13.852 2.814 1.282 283 HG SER 41 HG SER 41 12.193 2.446 2.513 284 H GLY 42 H GLY 42 16.118 2.245 2.719 285 HA2 GLY 42 1HA GLY 42 18.363 3.679 1.500 286 HA3 GLY 42 2HA GLY 42 18.446 2.119 2.306 287 HA PRO 43 HA PRO 43 18.477 0.128 -1.599 288 HB2 PRO 43 1HB PRO 43 17.312 -2.242 -0.972 289 HB3 PRO 43 2HB PRO 43 18.950 -1.813 -0.465 290 HG2 PRO 43 1HG PRO 43 16.393 -1.685 1.086 291 HG3 PRO 43 2HG PRO 43 17.989 -2.258 1.605 292 HD2 PRO 43 1HD PRO 43 17.045 0.199 2.241 293 HD3 PRO 43 2HD PRO 43 18.772 -0.124 1.982 294 H SER 44 H SER 44 17.089 -0.847 -3.257 295 HA SER 44 HA SER 44 14.336 0.180 -3.075 296 HB2 SER 44 1HB SER 44 16.135 -0.235 -5.471 297 HB3 SER 44 2HB SER 44 14.423 0.171 -5.595 298 HG SER 44 HG SER 44 15.153 1.978 -4.060 299 H SER 45 H SER 45 12.616 -1.103 -3.653 300 HA SER 45 HA SER 45 13.154 -3.848 -4.513 301 HB2 SER 45 1HB SER 45 11.829 -4.832 -2.773 302 HB3 SER 45 2HB SER 45 13.000 -3.770 -1.992 303 HG SER 45 HG SER 45 10.242 -3.328 -2.428 304 H GLY 46 H GLY 46 10.917 -5.001 -4.832 305 HA2 GLY 46 1HA GLY 46 9.612 -4.083 -6.975 306 HA3 GLY 46 2HA GLY 46 8.768 -4.983 -5.724 Start of MODEL 14 1 H1 GLY 1 H GLY 1 2.082 -16.997 4.624 2 HA2 GLY 1 1HA GLY 1 4.699 -17.303 5.954 3 HA3 GLY 1 2HA GLY 1 3.325 -16.618 6.809 4 H SER 2 H SER 2 2.055 -17.957 7.920 5 HA SER 2 HA SER 2 2.527 -20.833 7.629 6 HB2 SER 2 1HB SER 2 1.269 -19.209 9.849 7 HB3 SER 2 2HB SER 2 1.333 -20.972 9.843 8 HG SER 2 HG SER 2 3.140 -19.451 10.807 9 H SER 3 H SER 3 -0.144 -18.506 7.884 10 HA SER 3 HA SER 3 -1.912 -20.532 6.677 11 HB2 SER 3 1HB SER 3 -2.374 -18.477 8.791 12 HB3 SER 3 2HB SER 3 -3.708 -18.857 7.702 13 HG SER 3 HG SER 3 -4.012 -20.493 8.979 14 H GLY 4 H GLY 4 -1.673 -16.978 6.967 15 HA2 GLY 4 1HA GLY 4 -1.240 -15.742 4.860 16 HA3 GLY 4 2HA GLY 4 -2.401 -16.824 4.107 17 H SER 5 H SER 5 -4.610 -16.818 5.297 18 HA SER 5 HA SER 5 -5.917 -14.486 4.867 19 HB2 SER 5 1HB SER 5 -6.924 -16.734 5.486 20 HB3 SER 5 2HB SER 5 -6.652 -16.295 7.172 21 HG SER 5 HG SER 5 -8.669 -15.596 6.769 22 H SER 6 H SER 6 -5.525 -12.509 5.591 23 HA SER 6 HA SER 6 -4.708 -12.169 8.401 24 HB2 SER 6 1HB SER 6 -3.705 -10.019 7.673 25 HB3 SER 6 2HB SER 6 -2.998 -11.404 6.841 26 HG SER 6 HG SER 6 -4.962 -10.715 5.324 27 H GLY 7 H GLY 7 -7.409 -12.493 7.816 28 HA2 GLY 7 1HA GLY 7 -9.266 -11.425 8.804 29 HA3 GLY 7 2HA GLY 7 -8.418 -9.890 8.685 30 H SER 8 H SER 8 -8.320 -8.833 6.624 31 HA SER 8 HA SER 8 -10.736 -9.301 5.074 32 HB2 SER 8 1HB SER 8 -8.741 -7.048 5.208 33 HB3 SER 8 2HB SER 8 -9.943 -7.134 3.919 34 HG SER 8 HG SER 8 -10.456 -7.057 6.711 35 H SER 9 H SER 9 -10.208 -11.168 3.918 36 HA SER 9 HA SER 9 -8.016 -11.936 2.588 37 HB2 SER 9 1HB SER 9 -9.520 -12.869 0.796 38 HB3 SER 9 2HB SER 9 -10.019 -13.257 2.442 39 HG SER 9 HG SER 9 -11.302 -11.790 0.528 40 H THR 10 H THR 10 -10.406 -9.705 1.166 41 HA THR 10 HA THR 10 -8.283 -8.733 -0.634 42 HB THR 10 HB THR 10 -10.078 -8.070 -2.205 43 HG1 THR 10 HG1 THR 10 -11.676 -8.249 -0.268 44 HG21 THR 10 3HG2 THR 10 -10.801 -10.861 -1.979 45 HG22 THR 10 1HG2 THR 10 -9.072 -10.628 -1.727 46 HG23 THR 10 2HG2 THR 10 -9.833 -10.049 -3.209 47 H LYS 11 H LYS 11 -8.789 -6.441 -1.446 48 HA LYS 11 HA LYS 11 -10.067 -4.777 0.587 49 HB2 LYS 11 1HB LYS 11 -8.183 -3.378 0.932 50 HB3 LYS 11 2HB LYS 11 -7.604 -5.027 1.118 51 HG2 LYS 11 1HG LYS 11 -7.392 -3.745 -1.555 52 HG3 LYS 11 2HG LYS 11 -6.267 -3.256 -0.285 53 HD2 LYS 11 1HD LYS 11 -6.726 -6.157 -0.867 54 HD3 LYS 11 2HD LYS 11 -5.629 -5.209 -1.874 55 HE2 LYS 11 1HE LYS 11 -4.394 -4.555 0.172 56 HE3 LYS 11 2HE LYS 11 -5.446 -5.614 1.110 57 HZ1 LYS 11 3HZ LYS 11 -4.404 -7.450 0.370 58 HZ2 LYS 11 1HZ LYS 11 -3.117 -6.386 0.096 59 HZ3 LYS 11 2HZ LYS 11 -4.135 -6.828 -1.180 60 H SER 12 H SER 12 -10.265 -2.490 -0.136 61 HA SER 12 HA SER 12 -10.979 -2.445 -2.957 62 HB2 SER 12 1HB SER 12 -12.413 -1.572 -0.943 63 HB3 SER 12 2HB SER 12 -11.409 -0.130 -1.098 64 HG SER 12 HG SER 12 -12.204 0.223 -3.102 65 H HIS 13 H HIS 13 -9.167 -0.365 -0.698 66 HA HIS 13 HA HIS 13 -7.694 0.716 -3.005 67 HB2 HIS 13 1HB HIS 13 -7.754 1.961 -0.265 68 HB3 HIS 13 2HB HIS 13 -7.348 2.716 -1.804 69 HD1 HIS 13 HD1 HIS 13 -9.429 3.084 -3.470 70 HD2 HIS 13 HD2 HIS 13 -10.368 2.203 0.480 71 HE1 HIS 13 HE1 HIS 13 -11.837 3.750 -3.187 72 H GLN 14 H GLN 14 -5.624 0.190 -3.236 73 HA GLN 14 HA GLN 14 -4.168 -0.824 -0.884 74 HB2 GLN 14 1HB GLN 14 -4.525 -2.713 -2.259 75 HB3 GLN 14 2HB GLN 14 -4.173 -1.812 -3.727 76 HG2 GLN 14 1HG GLN 14 -2.019 -2.051 -1.705 77 HG3 GLN 14 2HG GLN 14 -2.436 -3.483 -2.644 78 HE21 GLN 14 1HE2 GLN 14 -0.377 -3.418 -3.610 79 HE22 GLN 14 2HE2 GLN 14 -0.011 -2.290 -4.866 80 H CYS 15 H CYS 15 -2.172 -0.021 -0.500 81 HA CYS 15 HA CYS 15 -1.395 2.374 -1.837 82 HB2 CYS 15 1HB CYS 15 -1.017 1.802 0.615 83 HB3 CYS 15 2HB CYS 15 0.305 0.774 0.074 84 H HIS 16 H HIS 16 0.600 2.767 -2.937 85 HA HIS 16 HA HIS 16 1.555 0.408 -4.413 86 HB2 HIS 16 1HB HIS 16 0.628 1.911 -5.972 87 HB3 HIS 16 2HB HIS 16 1.325 3.313 -5.166 88 HD1 HIS 16 HD1 HIS 16 2.288 0.433 -7.399 89 HD2 HIS 16 HD2 HIS 16 3.845 4.030 -6.021 90 HE1 HIS 16 HE1 HIS 16 4.374 0.824 -8.749 91 H GLU 17 H GLU 17 2.459 2.840 -2.198 92 HA GLU 17 HA GLU 17 5.255 2.898 -2.800 93 HB2 GLU 17 1HB GLU 17 3.965 3.639 -0.176 94 HB3 GLU 17 2HB GLU 17 5.496 4.214 -0.822 95 HG2 GLU 17 1HG GLU 17 2.770 4.818 -1.944 96 HG3 GLU 17 2HG GLU 17 3.764 5.912 -0.985 97 H CYS 18 H CYS 18 3.215 1.134 -0.525 98 HA CYS 18 HA CYS 18 5.526 -0.585 0.095 99 HB2 CYS 18 1HB CYS 18 4.535 -0.951 2.336 100 HB3 CYS 18 2HB CYS 18 4.976 0.732 2.062 101 H GLY 19 H GLY 19 2.026 -0.377 -0.329 102 HA2 GLY 19 1HA GLY 19 0.820 -2.005 -1.587 103 HA3 GLY 19 2HA GLY 19 2.042 -3.193 -1.162 104 H ARG 20 H ARG 20 -0.006 -0.976 0.736 105 HA ARG 20 HA ARG 20 -0.649 -3.213 2.513 106 HB2 ARG 20 1HB ARG 20 -0.644 -0.240 2.801 107 HB3 ARG 20 2HB ARG 20 -1.724 -1.182 3.820 108 HG2 ARG 20 1HG ARG 20 0.403 -2.561 4.366 109 HG3 ARG 20 2HG ARG 20 1.259 -1.142 3.758 110 HD2 ARG 20 1HD ARG 20 -0.423 0.105 5.380 111 HD3 ARG 20 2HD ARG 20 -0.420 -1.461 6.190 112 HE ARG 20 HE ARG 20 2.192 -0.361 5.604 113 HH11 ARG 20 1HH1 ARG 20 -0.391 -0.671 7.917 114 HH12 ARG 20 2HH1 ARG 20 0.614 -0.318 9.283 115 HH21 ARG 20 1HH2 ARG 20 3.526 0.105 7.394 116 HH22 ARG 20 2HH2 ARG 20 2.842 0.125 8.984 117 H GLY 21 H GLY 21 -2.951 -3.045 3.484 118 HA2 GLY 21 1HA GLY 21 -4.860 -2.498 1.296 119 HA3 GLY 21 2HA GLY 21 -4.952 -3.959 2.269 120 H PHE 22 H PHE 22 -6.331 -1.042 1.830 121 HA PHE 22 HA PHE 22 -7.169 -0.869 4.650 122 HB2 PHE 22 1HB PHE 22 -6.899 1.402 2.668 123 HB3 PHE 22 2HB PHE 22 -7.501 1.551 4.316 124 HD1 PHE 22 HD1 PHE 22 -5.996 1.381 6.213 125 HD2 PHE 22 HD2 PHE 22 -4.554 1.118 2.217 126 HE1 PHE 22 HE1 PHE 22 -3.701 1.744 7.021 127 HE2 PHE 22 HE2 PHE 22 -2.256 1.479 3.019 128 HZ PHE 22 HZ PHE 22 -1.827 1.792 5.424 129 H THR 23 H THR 23 -9.295 -0.979 5.050 130 HA THR 23 HA THR 23 -11.095 -1.712 2.983 131 HB THR 23 HB THR 23 -11.678 -0.918 5.842 132 HG1 THR 23 HG1 THR 23 -10.367 -2.785 5.656 133 HG21 THR 23 3HG2 THR 23 -13.681 -0.722 4.498 134 HG22 THR 23 1HG2 THR 23 -13.792 -2.169 5.499 135 HG23 THR 23 2HG2 THR 23 -13.398 -2.310 3.786 136 H LEU 24 H LEU 24 -10.844 1.202 5.012 137 HA LEU 24 HA LEU 24 -12.787 2.557 3.301 138 HB2 LEU 24 1HB LEU 24 -11.588 3.133 5.980 139 HB3 LEU 24 2HB LEU 24 -12.353 4.423 5.054 140 HG LEU 24 HG LEU 24 -13.758 1.875 5.838 141 HD11 LEU 24 1HD1 LEU 24 -14.416 4.412 7.188 142 HD12 LEU 24 2HD1 LEU 24 -12.894 3.653 7.654 143 HD13 LEU 24 3HD1 LEU 24 -14.408 2.760 7.807 144 HD21 LEU 24 3HD2 LEU 24 -14.761 4.533 4.824 145 HD22 LEU 24 1HD2 LEU 24 -15.771 3.177 5.324 146 HD23 LEU 24 2HD2 LEU 24 -14.717 3.020 3.919 147 H LYS 25 H LYS 25 -12.262 4.081 1.856 148 HA LYS 25 HA LYS 25 -9.768 4.394 0.787 149 HB2 LYS 25 1HB LYS 25 -11.678 5.212 -0.397 150 HB3 LYS 25 2HB LYS 25 -12.062 6.352 0.886 151 HG2 LYS 25 1HG LYS 25 -11.118 7.647 -0.814 152 HG3 LYS 25 2HG LYS 25 -9.824 7.445 0.370 153 HD2 LYS 25 1HD LYS 25 -8.778 7.049 -1.681 154 HD3 LYS 25 2HD LYS 25 -9.108 5.432 -1.056 155 HE2 LYS 25 1HE LYS 25 -9.835 5.232 -3.230 156 HE3 LYS 25 2HE LYS 25 -11.329 5.678 -2.407 157 HZ1 LYS 25 3HZ LYS 25 -10.029 7.016 -4.501 158 HZ2 LYS 25 1HZ LYS 25 -10.021 8.031 -3.147 159 HZ3 LYS 25 2HZ LYS 25 -11.484 7.421 -3.739 160 H SER 26 H SER 26 -11.292 6.671 3.073 161 HA SER 26 HA SER 26 -9.353 8.513 3.425 162 HB2 SER 26 1HB SER 26 -10.083 8.695 5.807 163 HB3 SER 26 2HB SER 26 -11.428 8.630 4.669 164 HG SER 26 HG SER 26 -11.152 7.126 6.728 165 H HIS 27 H HIS 27 -9.491 5.471 5.282 166 HA HIS 27 HA HIS 27 -7.263 5.618 6.797 167 HB2 HIS 27 1HB HIS 27 -8.229 3.237 5.206 168 HB3 HIS 27 2HB HIS 27 -7.001 3.138 6.464 169 HD1 HIS 27 HD1 HIS 27 -9.672 1.605 6.694 170 HD2 HIS 27 HD2 HIS 27 -8.962 5.351 8.345 171 HE1 HIS 27 HE1 HIS 27 -11.320 1.832 8.580 172 H LEU 28 H LEU 28 -7.153 4.115 3.561 173 HA LEU 28 HA LEU 28 -4.433 3.906 3.290 174 HB2 LEU 28 1HB LEU 28 -5.713 2.898 1.629 175 HB3 LEU 28 2HB LEU 28 -6.621 4.373 1.302 176 HG LEU 28 HG LEU 28 -4.497 5.323 0.323 177 HD11 LEU 28 1HD1 LEU 28 -2.866 3.584 -0.461 178 HD12 LEU 28 2HD1 LEU 28 -3.633 2.460 0.661 179 HD13 LEU 28 3HD1 LEU 28 -2.840 3.912 1.272 180 HD21 LEU 28 3HD2 LEU 28 -6.423 4.344 -0.970 181 HD22 LEU 28 1HD2 LEU 28 -5.492 2.850 -1.074 182 HD23 LEU 28 2HD2 LEU 28 -4.865 4.330 -1.799 183 H ASN 29 H ASN 29 -6.450 6.686 2.367 184 HA ASN 29 HA ASN 29 -4.484 8.323 1.313 185 HB2 ASN 29 1HB ASN 29 -7.047 8.677 1.474 186 HB3 ASN 29 2HB ASN 29 -6.693 9.437 3.022 187 HD21 ASN 29 1HD2 ASN 29 -7.613 10.349 0.243 188 HD22 ASN 29 2HD2 ASN 29 -6.625 11.732 -0.068 189 H GLN 30 H GLN 30 -5.649 8.259 4.683 190 HA GLN 30 HA GLN 30 -3.731 10.098 5.645 191 HB2 GLN 30 1HB GLN 30 -5.979 9.161 6.689 192 HB3 GLN 30 2HB GLN 30 -4.879 8.020 7.451 193 HG2 GLN 30 1HG GLN 30 -4.894 9.625 9.046 194 HG3 GLN 30 2HG GLN 30 -3.574 10.237 8.052 195 HE21 GLN 30 1HE2 GLN 30 -5.813 11.405 9.827 196 HE22 GLN 30 2HE2 GLN 30 -6.419 12.714 8.877 197 H HIS 31 H HIS 31 -3.340 6.987 4.538 198 HA HIS 31 HA HIS 31 -1.136 6.341 6.346 199 HB2 HIS 31 1HB HIS 31 -2.281 4.378 6.025 200 HB3 HIS 31 2HB HIS 31 -2.783 4.811 4.394 201 HD1 HIS 31 HD1 HIS 31 0.063 3.287 6.297 202 HD2 HIS 31 HD2 HIS 31 -1.055 4.010 2.362 203 HE1 HIS 31 HE1 HIS 31 1.680 1.975 4.887 204 H GLN 32 H GLN 32 -1.756 6.838 2.885 205 HA GLN 32 HA GLN 32 0.783 6.431 1.886 206 HB2 GLN 32 1HB GLN 32 -1.389 8.337 1.036 207 HB3 GLN 32 2HB GLN 32 0.110 8.163 0.132 208 HG2 GLN 32 1HG GLN 32 -0.456 5.657 0.086 209 HG3 GLN 32 2HG GLN 32 -2.080 6.168 0.544 210 HE21 GLN 32 1HE2 GLN 32 -1.839 4.857 -1.757 211 HE22 GLN 32 2HE2 GLN 32 -2.017 5.919 -3.108 212 H ARG 33 H ARG 33 -0.477 9.164 3.657 213 HA ARG 33 HA ARG 33 1.407 11.109 3.064 214 HB2 ARG 33 1HB ARG 33 0.938 11.905 5.459 215 HB3 ARG 33 2HB ARG 33 -0.424 11.806 4.351 216 HG2 ARG 33 1HG ARG 33 -1.274 9.888 5.383 217 HG3 ARG 33 2HG ARG 33 0.246 9.559 6.217 218 HD2 ARG 33 1HD ARG 33 -1.440 11.998 6.738 219 HD3 ARG 33 2HD ARG 33 -1.601 10.497 7.647 220 HE ARG 33 HE ARG 33 0.411 12.480 7.975 221 HH11 ARG 33 1HH1 ARG 33 -0.173 9.053 8.144 222 HH12 ARG 33 2HH1 ARG 33 1.087 8.763 9.297 223 HH21 ARG 33 1HH2 ARG 33 2.072 12.112 9.494 224 HH22 ARG 33 2HH2 ARG 33 2.363 10.504 10.065 225 H ILE 34 H ILE 34 1.761 8.191 4.853 226 HA ILE 34 HA ILE 34 3.980 8.898 6.456 227 HB ILE 34 HB ILE 34 4.238 6.620 6.935 228 HG12 ILE 34 1HG1 ILE 34 2.774 5.999 4.360 229 HG13 ILE 34 2HG1 ILE 34 4.509 5.844 4.613 230 HG21 ILE 34 1HG2 ILE 34 1.585 5.900 6.583 231 HG22 ILE 34 2HG2 ILE 34 2.273 6.737 7.974 232 HG23 ILE 34 3HG2 ILE 34 1.552 7.662 6.656 233 HD11 ILE 34 3HD1 ILE 34 2.284 4.159 5.645 234 HD12 ILE 34 1HD1 ILE 34 3.798 3.683 4.878 235 HD13 ILE 34 2HD1 ILE 34 3.796 4.255 6.547 236 H HIS 35 H HIS 35 3.657 8.104 3.109 237 HA HIS 35 HA HIS 35 6.514 7.617 2.792 238 HB2 HIS 35 1HB HIS 35 4.372 7.683 0.660 239 HB3 HIS 35 2HB HIS 35 6.001 7.031 0.506 240 HD1 HIS 35 HD1 HIS 35 6.441 4.968 2.354 241 HD2 HIS 35 HD2 HIS 35 2.544 5.762 1.150 242 HE1 HIS 35 HE1 HIS 35 5.135 2.886 2.886 243 H THR 36 H THR 36 5.300 10.264 3.544 244 HA THR 36 HA THR 36 7.020 11.907 2.016 245 HB THR 36 HB THR 36 5.411 11.749 0.245 246 HG1 THR 36 HG1 THR 36 6.027 13.821 0.261 247 HG21 THR 36 3HG2 THR 36 3.079 12.942 1.277 248 HG22 THR 36 1HG2 THR 36 3.523 11.662 2.405 249 HG23 THR 36 2HG2 THR 36 3.279 11.288 0.698 250 H GLY 37 H GLY 37 7.671 13.329 3.485 251 HA2 GLY 37 1HA GLY 37 5.747 14.894 4.973 252 HA3 GLY 37 2HA GLY 37 6.709 13.807 5.964 253 H GLU 38 H GLU 38 9.081 14.027 5.803 254 HA GLU 38 HA GLU 38 9.785 16.864 5.589 255 HB2 GLU 38 1HB GLU 38 11.288 14.593 6.904 256 HB3 GLU 38 2HB GLU 38 11.743 16.291 6.950 257 HG2 GLU 38 1HG GLU 38 9.094 15.354 7.986 258 HG3 GLU 38 2HG GLU 38 10.549 15.304 8.980 259 H LYS 39 H LYS 39 11.172 17.612 4.106 260 HA LYS 39 HA LYS 39 12.460 15.645 2.333 261 HB2 LYS 39 1HB LYS 39 12.530 17.578 0.695 262 HB3 LYS 39 2HB LYS 39 10.934 16.938 1.062 263 HG2 LYS 39 1HG LYS 39 10.553 18.782 2.621 264 HG3 LYS 39 2HG LYS 39 12.152 19.427 2.242 265 HD2 LYS 39 1HD LYS 39 10.021 18.974 0.162 266 HD3 LYS 39 2HD LYS 39 10.217 20.501 1.027 267 HE2 LYS 39 1HE LYS 39 12.406 19.168 -0.559 268 HE3 LYS 39 2HE LYS 39 11.335 20.407 -1.212 269 HZ1 LYS 39 3HZ LYS 39 12.689 21.925 -0.376 270 HZ2 LYS 39 1HZ LYS 39 13.665 20.736 0.330 271 HZ3 LYS 39 2HZ LYS 39 12.355 21.374 1.189 272 HA PRO 40 HA PRO 40 15.917 17.695 4.625 273 HB2 PRO 40 1HB PRO 40 17.374 15.422 4.904 274 HB3 PRO 40 2HB PRO 40 16.106 15.896 6.041 275 HG2 PRO 40 1HG PRO 40 15.988 13.937 3.780 276 HG3 PRO 40 2HG PRO 40 15.329 13.794 5.420 277 HD2 PRO 40 1HD PRO 40 13.797 14.452 3.286 278 HD3 PRO 40 2HD PRO 40 13.473 15.066 4.921 279 H SER 41 H SER 41 15.791 15.501 1.888 280 HA SER 41 HA SER 41 17.528 17.090 0.325 281 HB2 SER 41 1HB SER 41 19.332 16.201 1.627 282 HB3 SER 41 2HB SER 41 18.693 14.562 1.504 283 HG SER 41 HG SER 41 19.995 14.443 -0.145 284 H GLY 42 H GLY 42 16.678 16.865 -1.628 285 HA2 GLY 42 1HA GLY 42 16.521 14.439 -3.025 286 HA3 GLY 42 2HA GLY 42 14.931 14.781 -2.358 287 HA PRO 43 HA PRO 43 15.440 16.890 -6.507 288 HB2 PRO 43 1HB PRO 43 13.267 15.747 -7.665 289 HB3 PRO 43 2HB PRO 43 14.874 15.012 -7.704 290 HG2 PRO 43 1HG PRO 43 12.557 14.406 -5.907 291 HG3 PRO 43 2HG PRO 43 13.662 13.286 -6.724 292 HD2 PRO 43 1HD PRO 43 13.918 13.936 -4.108 293 HD3 PRO 43 2HD PRO 43 15.313 13.560 -5.139 294 H SER 44 H SER 44 14.093 18.527 -7.373 295 HA SER 44 HA SER 44 12.187 19.583 -5.439 296 HB2 SER 44 1HB SER 44 13.974 21.041 -6.395 297 HB3 SER 44 2HB SER 44 13.224 20.861 -7.980 298 HG SER 44 HG SER 44 11.519 22.035 -7.328 299 H SER 45 H SER 45 10.147 20.540 -6.217 300 HA SER 45 HA SER 45 8.912 18.783 -8.219 301 HB2 SER 45 1HB SER 45 7.760 20.369 -5.924 302 HB3 SER 45 2HB SER 45 6.749 19.633 -7.168 303 HG SER 45 HG SER 45 6.983 18.238 -5.396 304 H GLY 46 H GLY 46 7.021 19.850 -9.414 305 HA2 GLY 46 1HA GLY 46 6.921 22.614 -9.865 306 HA3 GLY 46 2HA GLY 46 8.040 21.920 -11.029 Start of MODEL 15 1 H1 GLY 1 H GLY 1 -4.985 -26.616 -16.549 2 HA2 GLY 1 1HA GLY 1 -2.564 -27.106 -17.514 3 HA3 GLY 1 2HA GLY 1 -3.337 -26.452 -18.951 4 H SER 2 H SER 2 -4.792 -24.387 -18.114 5 HA SER 2 HA SER 2 -2.956 -22.331 -17.767 6 HB2 SER 2 1HB SER 2 -4.887 -20.881 -17.348 7 HB3 SER 2 2HB SER 2 -5.230 -22.001 -18.666 8 HG SER 2 HG SER 2 -5.981 -23.213 -16.468 9 H SER 3 H SER 3 -2.339 -21.061 -16.026 10 HA SER 3 HA SER 3 -3.292 -21.586 -13.366 11 HB2 SER 3 1HB SER 3 -1.341 -22.529 -12.416 12 HB3 SER 3 2HB SER 3 -1.616 -23.454 -13.893 13 HG SER 3 HG SER 3 0.507 -21.947 -13.200 14 H GLY 4 H GLY 4 -1.907 -20.319 -11.730 15 HA2 GLY 4 1HA GLY 4 -0.109 -18.383 -12.134 16 HA3 GLY 4 2HA GLY 4 -1.543 -17.658 -12.844 17 H SER 5 H SER 5 -0.569 -16.224 -10.907 18 HA SER 5 HA SER 5 -2.311 -16.795 -8.603 19 HB2 SER 5 1HB SER 5 -0.574 -15.752 -7.143 20 HB3 SER 5 2HB SER 5 -0.037 -17.252 -7.899 21 HG SER 5 HG SER 5 0.829 -14.649 -8.295 22 H SER 6 H SER 6 -3.106 -15.252 -10.760 23 HA SER 6 HA SER 6 -2.708 -12.462 -10.031 24 HB2 SER 6 1HB SER 6 -3.918 -11.939 -12.070 25 HB3 SER 6 2HB SER 6 -2.702 -13.167 -12.423 26 HG SER 6 HG SER 6 -5.159 -14.163 -11.680 27 H GLY 7 H GLY 7 -3.963 -13.847 -8.014 28 HA2 GLY 7 1HA GLY 7 -6.695 -12.733 -8.149 29 HA3 GLY 7 2HA GLY 7 -6.380 -14.308 -7.436 30 H SER 8 H SER 8 -4.787 -11.132 -7.151 31 HA SER 8 HA SER 8 -4.908 -11.445 -4.231 32 HB2 SER 8 1HB SER 8 -2.651 -11.185 -5.157 33 HB3 SER 8 2HB SER 8 -3.128 -9.668 -5.919 34 HG SER 8 HG SER 8 -2.159 -9.979 -3.514 35 H SER 9 H SER 9 -7.215 -10.609 -5.635 36 HA SER 9 HA SER 9 -7.384 -7.725 -5.233 37 HB2 SER 9 1HB SER 9 -9.701 -8.024 -6.181 38 HB3 SER 9 2HB SER 9 -8.398 -8.515 -7.264 39 HG SER 9 HG SER 9 -10.199 -10.117 -5.808 40 H THR 10 H THR 10 -6.940 -8.973 -2.864 41 HA THR 10 HA THR 10 -9.533 -9.279 -1.544 42 HB THR 10 HB THR 10 -7.783 -10.975 -1.095 43 HG1 THR 10 HG1 THR 10 -8.620 -11.130 0.843 44 HG21 THR 10 3HG2 THR 10 -5.708 -10.017 -1.080 45 HG22 THR 10 1HG2 THR 10 -6.026 -10.017 0.654 46 HG23 THR 10 2HG2 THR 10 -6.271 -8.546 -0.288 47 H LYS 11 H LYS 11 -8.939 -6.691 -2.420 48 HA LYS 11 HA LYS 11 -9.363 -5.207 -0.059 49 HB2 LYS 11 1HB LYS 11 -6.772 -5.745 -0.171 50 HB3 LYS 11 2HB LYS 11 -6.771 -4.394 -1.297 51 HG2 LYS 11 1HG LYS 11 -6.387 -3.248 0.614 52 HG3 LYS 11 2HG LYS 11 -8.151 -3.259 0.668 53 HD2 LYS 11 1HD LYS 11 -6.537 -5.439 1.952 54 HD3 LYS 11 2HD LYS 11 -6.860 -3.921 2.794 55 HE2 LYS 11 1HE LYS 11 -8.879 -5.900 1.748 56 HE3 LYS 11 2HE LYS 11 -8.527 -5.525 3.434 57 HZ1 LYS 11 3HZ LYS 11 -9.921 -3.863 1.431 58 HZ2 LYS 11 1HZ LYS 11 -9.224 -3.166 2.806 59 HZ3 LYS 11 2HZ LYS 11 -10.443 -4.326 2.972 60 H SER 12 H SER 12 -9.972 -3.069 -0.477 61 HA SER 12 HA SER 12 -10.662 -2.567 -3.254 62 HB2 SER 12 1HB SER 12 -11.476 -1.362 -0.626 63 HB3 SER 12 2HB SER 12 -11.802 -0.505 -2.133 64 HG SER 12 HG SER 12 -12.500 -3.171 -2.140 65 H HIS 13 H HIS 13 -9.126 -0.709 -0.623 66 HA HIS 13 HA HIS 13 -7.732 0.877 -2.674 67 HB2 HIS 13 1HB HIS 13 -8.024 1.651 0.223 68 HB3 HIS 13 2HB HIS 13 -7.630 2.683 -1.148 69 HD1 HIS 13 HD1 HIS 13 -9.685 2.979 -2.924 70 HD2 HIS 13 HD2 HIS 13 -10.654 1.655 0.893 71 HE1 HIS 13 HE1 HIS 13 -12.153 3.392 -2.675 72 H GLN 14 H GLN 14 -5.808 -0.045 -3.047 73 HA GLN 14 HA GLN 14 -4.195 -0.876 -0.728 74 HB2 GLN 14 1HB GLN 14 -4.702 -2.682 -2.323 75 HB3 GLN 14 2HB GLN 14 -3.961 -1.745 -3.614 76 HG2 GLN 14 1HG GLN 14 -1.813 -1.847 -2.436 77 HG3 GLN 14 2HG GLN 14 -2.565 -2.824 -1.176 78 HE21 GLN 14 1HE2 GLN 14 -1.056 -2.818 -4.208 79 HE22 GLN 14 2HE2 GLN 14 -1.247 -4.494 -4.578 80 H CYS 15 H CYS 15 -2.117 -0.135 -0.488 81 HA CYS 15 HA CYS 15 -1.505 2.353 -1.793 82 HB2 CYS 15 1HB CYS 15 -1.043 1.960 0.615 83 HB3 CYS 15 2HB CYS 15 0.159 0.754 0.164 84 H HIS 16 H HIS 16 0.594 2.795 -2.794 85 HA HIS 16 HA HIS 16 1.509 0.493 -4.386 86 HB2 HIS 16 1HB HIS 16 1.688 3.433 -5.077 87 HB3 HIS 16 2HB HIS 16 2.145 2.087 -6.117 88 HD1 HIS 16 HD1 HIS 16 0.258 0.814 -7.305 89 HD2 HIS 16 HD2 HIS 16 -1.080 3.892 -4.857 90 HE1 HIS 16 HE1 HIS 16 -2.167 1.133 -7.891 91 H GLU 17 H GLU 17 2.466 3.017 -2.222 92 HA GLU 17 HA GLU 17 5.245 3.005 -2.772 93 HB2 GLU 17 1HB GLU 17 3.982 3.664 -0.114 94 HB3 GLU 17 2HB GLU 17 5.499 4.267 -0.766 95 HG2 GLU 17 1HG GLU 17 2.756 4.887 -1.839 96 HG3 GLU 17 2HG GLU 17 3.745 5.955 -0.844 97 H CYS 18 H CYS 18 3.217 1.206 -0.505 98 HA CYS 18 HA CYS 18 5.521 -0.550 0.038 99 HB2 CYS 18 1HB CYS 18 4.573 -0.966 2.274 100 HB3 CYS 18 2HB CYS 18 4.959 0.735 2.037 101 H GLY 19 H GLY 19 2.016 -0.321 -0.348 102 HA2 GLY 19 1HA GLY 19 0.895 -1.953 -1.742 103 HA3 GLY 19 2HA GLY 19 2.018 -3.162 -1.138 104 H ARG 20 H ARG 20 0.700 -0.903 1.111 105 HA ARG 20 HA ARG 20 -0.480 -2.985 2.656 106 HB2 ARG 20 1HB ARG 20 -0.188 -0.036 2.898 107 HB3 ARG 20 2HB ARG 20 -1.462 -0.799 3.839 108 HG2 ARG 20 1HG ARG 20 0.514 -2.436 4.496 109 HG3 ARG 20 2HG ARG 20 1.481 -1.013 4.099 110 HD2 ARG 20 1HD ARG 20 0.965 -0.987 6.451 111 HD3 ARG 20 2HD ARG 20 0.085 0.315 5.652 112 HE ARG 20 HE ARG 20 -1.708 -1.699 5.665 113 HH11 ARG 20 1HH1 ARG 20 0.270 -0.268 8.147 114 HH12 ARG 20 2HH1 ARG 20 -0.861 -0.593 9.418 115 HH21 ARG 20 1HH2 ARG 20 -3.206 -2.132 7.331 116 HH22 ARG 20 2HH2 ARG 20 -2.837 -1.654 8.953 117 H GLY 21 H GLY 21 -2.762 -2.892 3.435 118 HA2 GLY 21 1HA GLY 21 -4.574 -2.060 1.253 119 HA3 GLY 21 2HA GLY 21 -4.755 -3.592 2.095 120 H PHE 22 H PHE 22 -6.468 -1.092 1.786 121 HA PHE 22 HA PHE 22 -7.203 -0.928 4.618 122 HB2 PHE 22 1HB PHE 22 -6.951 1.467 2.784 123 HB3 PHE 22 2HB PHE 22 -7.577 1.499 4.430 124 HD1 PHE 22 HD1 PHE 22 -6.090 1.234 6.333 125 HD2 PHE 22 HD2 PHE 22 -4.597 1.267 2.347 126 HE1 PHE 22 HE1 PHE 22 -3.813 1.593 7.193 127 HE2 PHE 22 HE2 PHE 22 -2.317 1.625 3.200 128 HZ PHE 22 HZ PHE 22 -1.922 1.787 5.626 129 H THR 23 H THR 23 -9.370 -0.844 5.008 130 HA THR 23 HA THR 23 -11.116 -1.595 2.870 131 HB THR 23 HB THR 23 -11.828 -0.857 5.716 132 HG1 THR 23 HG1 THR 23 -10.348 -2.657 5.490 133 HG21 THR 23 3HG2 THR 23 -13.400 -2.706 3.971 134 HG22 THR 23 1HG2 THR 23 -13.615 -0.964 3.809 135 HG23 THR 23 2HG2 THR 23 -13.929 -1.751 5.356 136 H LEU 24 H LEU 24 -10.901 1.253 4.995 137 HA LEU 24 HA LEU 24 -12.827 2.659 3.309 138 HB2 LEU 24 1HB LEU 24 -11.575 3.266 5.971 139 HB3 LEU 24 2HB LEU 24 -12.511 4.465 5.081 140 HG LEU 24 HG LEU 24 -13.732 1.812 5.717 141 HD11 LEU 24 1HD1 LEU 24 -14.600 2.815 7.819 142 HD12 LEU 24 2HD1 LEU 24 -13.450 4.136 7.614 143 HD13 LEU 24 3HD1 LEU 24 -12.867 2.488 7.846 144 HD21 LEU 24 3HD2 LEU 24 -14.561 4.229 4.506 145 HD22 LEU 24 1HD2 LEU 24 -15.424 4.080 6.037 146 HD23 LEU 24 2HD2 LEU 24 -15.521 2.787 4.842 147 H LYS 25 H LYS 25 -12.165 3.891 1.691 148 HA LYS 25 HA LYS 25 -9.676 4.321 0.770 149 HB2 LYS 25 1HB LYS 25 -11.717 5.050 -0.397 150 HB3 LYS 25 2HB LYS 25 -11.888 6.384 0.736 151 HG2 LYS 25 1HG LYS 25 -10.886 7.471 -0.990 152 HG3 LYS 25 2HG LYS 25 -9.452 6.953 -0.100 153 HD2 LYS 25 1HD LYS 25 -9.427 4.903 -1.574 154 HD3 LYS 25 2HD LYS 25 -10.665 5.693 -2.553 155 HE2 LYS 25 1HE LYS 25 -8.123 7.129 -1.912 156 HE3 LYS 25 2HE LYS 25 -8.149 5.921 -3.195 157 HZ1 LYS 25 3HZ LYS 25 -10.253 7.943 -3.224 158 HZ2 LYS 25 1HZ LYS 25 -9.436 7.212 -4.513 159 HZ3 LYS 25 2HZ LYS 25 -8.694 8.453 -3.636 160 H SER 26 H SER 26 -11.317 6.429 3.116 161 HA SER 26 HA SER 26 -9.457 8.408 3.435 162 HB2 SER 26 1HB SER 26 -10.243 8.524 5.835 163 HB3 SER 26 2HB SER 26 -11.530 8.538 4.629 164 HG SER 26 HG SER 26 -11.516 6.997 6.612 165 H HIS 27 H HIS 27 -9.523 5.314 5.199 166 HA HIS 27 HA HIS 27 -7.335 5.579 6.806 167 HB2 HIS 27 1HB HIS 27 -8.305 3.164 5.280 168 HB3 HIS 27 2HB HIS 27 -7.006 3.079 6.466 169 HD1 HIS 27 HD1 HIS 27 -9.714 1.571 6.806 170 HD2 HIS 27 HD2 HIS 27 -8.805 5.256 8.497 171 HE1 HIS 27 HE1 HIS 27 -11.236 1.792 8.795 172 H LEU 28 H LEU 28 -7.176 4.054 3.582 173 HA LEU 28 HA LEU 28 -4.430 3.896 3.369 174 HB2 LEU 28 1HB LEU 28 -5.795 2.788 1.776 175 HB3 LEU 28 2HB LEU 28 -6.542 4.301 1.267 176 HG LEU 28 HG LEU 28 -4.340 4.989 0.319 177 HD11 LEU 28 1HD1 LEU 28 -3.573 2.121 0.836 178 HD12 LEU 28 2HD1 LEU 28 -2.953 3.510 1.727 179 HD13 LEU 28 3HD1 LEU 28 -2.609 3.342 0.006 180 HD21 LEU 28 3HD2 LEU 28 -6.112 4.021 -1.072 181 HD22 LEU 28 1HD2 LEU 28 -5.472 2.408 -0.757 182 HD23 LEU 28 2HD2 LEU 28 -4.506 3.580 -1.655 183 H ASN 29 H ASN 29 -6.473 6.470 1.974 184 HA ASN 29 HA ASN 29 -4.644 8.154 0.940 185 HB2 ASN 29 1HB ASN 29 -7.155 8.508 1.128 186 HB3 ASN 29 2HB ASN 29 -6.850 9.185 2.726 187 HD21 ASN 29 1HD2 ASN 29 -7.933 11.031 1.620 188 HD22 ASN 29 2HD2 ASN 29 -6.925 12.154 0.778 189 H GLN 30 H GLN 30 -5.643 8.273 4.364 190 HA GLN 30 HA GLN 30 -3.755 10.184 5.163 191 HB2 GLN 30 1HB GLN 30 -5.850 9.123 6.386 192 HB3 GLN 30 2HB GLN 30 -4.627 8.063 7.073 193 HG2 GLN 30 1HG GLN 30 -3.627 9.748 8.256 194 HG3 GLN 30 2HG GLN 30 -4.184 11.003 7.150 195 HE21 GLN 30 1HE2 GLN 30 -5.655 8.506 9.206 196 HE22 GLN 30 2HE2 GLN 30 -6.830 9.550 9.923 197 H HIS 31 H HIS 31 -3.593 6.662 5.030 198 HA HIS 31 HA HIS 31 -1.174 6.304 6.388 199 HB2 HIS 31 1HB HIS 31 -2.244 4.299 6.040 200 HB3 HIS 31 2HB HIS 31 -2.734 4.722 4.402 201 HD1 HIS 31 HD1 HIS 31 0.140 3.307 6.348 202 HD2 HIS 31 HD2 HIS 31 -0.935 4.011 2.397 203 HE1 HIS 31 HE1 HIS 31 1.838 2.077 4.960 204 H GLN 32 H GLN 32 -1.835 6.964 2.977 205 HA GLN 32 HA GLN 32 0.642 6.602 1.859 206 HB2 GLN 32 1HB GLN 32 -1.615 8.464 1.294 207 HB3 GLN 32 2HB GLN 32 -0.089 8.745 0.467 208 HG2 GLN 32 1HG GLN 32 -0.151 6.452 -0.399 209 HG3 GLN 32 2HG GLN 32 -1.703 6.207 0.399 210 HE21 GLN 32 1HE2 GLN 32 -2.361 5.685 -1.820 211 HE22 GLN 32 2HE2 GLN 32 -2.862 6.975 -2.855 212 H ARG 33 H ARG 33 -0.320 8.990 4.146 213 HA ARG 33 HA ARG 33 1.485 11.043 3.672 214 HB2 ARG 33 1HB ARG 33 0.429 9.983 6.298 215 HB3 ARG 33 2HB ARG 33 1.313 11.494 6.129 216 HG2 ARG 33 1HG ARG 33 -0.422 12.408 4.731 217 HG3 ARG 33 2HG ARG 33 -1.283 10.867 4.739 218 HD2 ARG 33 1HD ARG 33 -0.873 12.798 7.003 219 HD3 ARG 33 2HD ARG 33 -2.389 12.210 6.323 220 HE ARG 33 HE ARG 33 -1.268 9.954 7.254 221 HH11 ARG 33 1HH1 ARG 33 -1.780 13.081 8.696 222 HH12 ARG 33 2HH1 ARG 33 -1.938 12.458 10.305 223 HH21 ARG 33 1HH2 ARG 33 -1.474 9.121 9.368 224 HH22 ARG 33 2HH2 ARG 33 -1.763 10.205 10.686 225 H ILE 34 H ILE 34 1.938 8.015 5.441 226 HA ILE 34 HA ILE 34 4.479 8.517 6.486 227 HB ILE 34 HB ILE 34 4.662 6.232 6.928 228 HG12 ILE 34 1HG1 ILE 34 2.750 5.709 4.641 229 HG13 ILE 34 2HG1 ILE 34 4.492 5.463 4.592 230 HG21 ILE 34 1HG2 ILE 34 2.201 7.517 7.327 231 HG22 ILE 34 2HG2 ILE 34 1.819 5.863 6.851 232 HG23 ILE 34 3HG2 ILE 34 2.869 6.161 8.236 233 HD11 ILE 34 3HD1 ILE 34 2.439 3.940 6.158 234 HD12 ILE 34 1HD1 ILE 34 3.557 3.343 4.932 235 HD13 ILE 34 2HD1 ILE 34 4.164 3.841 6.511 236 H HIS 35 H HIS 35 3.537 8.237 3.272 237 HA HIS 35 HA HIS 35 6.264 7.518 2.424 238 HB2 HIS 35 1HB HIS 35 3.706 7.412 0.811 239 HB3 HIS 35 2HB HIS 35 5.298 6.895 0.266 240 HD1 HIS 35 HD1 HIS 35 6.335 4.982 2.127 241 HD2 HIS 35 HD2 HIS 35 2.232 5.285 1.547 242 HE1 HIS 35 HE1 HIS 35 5.381 2.791 2.911 243 H THR 36 H THR 36 3.779 9.937 2.315 244 HA THR 36 HA THR 36 4.688 11.488 0.165 245 HB THR 36 HB THR 36 3.510 13.385 1.267 246 HG1 THR 36 HG1 THR 36 3.931 11.942 3.448 247 HG21 THR 36 3HG2 THR 36 1.580 12.592 0.457 248 HG22 THR 36 1HG2 THR 36 1.516 11.304 1.659 249 HG23 THR 36 2HG2 THR 36 2.440 11.078 0.174 250 H GLY 37 H GLY 37 5.938 13.407 0.111 251 HA2 GLY 37 1HA GLY 37 7.292 15.029 1.380 252 HA3 GLY 37 2HA GLY 37 7.818 13.680 2.375 253 H GLU 38 H GLU 38 7.897 14.934 -0.941 254 HA GLU 38 HA GLU 38 10.576 13.751 -1.217 255 HB2 GLU 38 1HB GLU 38 8.407 13.813 -3.322 256 HB3 GLU 38 2HB GLU 38 10.072 13.329 -3.614 257 HG2 GLU 38 1HG GLU 38 8.952 11.318 -3.364 258 HG3 GLU 38 2HG GLU 38 9.683 11.583 -1.782 259 H LYS 39 H LYS 39 11.855 14.793 -2.982 260 HA LYS 39 HA LYS 39 11.073 17.465 -3.759 261 HB2 LYS 39 1HB LYS 39 12.054 17.603 -1.400 262 HB3 LYS 39 2HB LYS 39 13.593 17.170 -2.133 263 HG2 LYS 39 1HG LYS 39 13.651 19.491 -2.005 264 HG3 LYS 39 2HG LYS 39 13.211 19.165 -3.683 265 HD2 LYS 39 1HD LYS 39 10.897 19.628 -3.225 266 HD3 LYS 39 2HD LYS 39 11.223 19.768 -1.495 267 HE2 LYS 39 1HE LYS 39 12.449 21.559 -3.586 268 HE3 LYS 39 2HE LYS 39 10.969 21.948 -2.709 269 HZ1 LYS 39 3HZ LYS 39 13.485 22.562 -1.907 270 HZ2 LYS 39 1HZ LYS 39 13.135 21.186 -0.987 271 HZ3 LYS 39 2HZ LYS 39 12.118 22.535 -0.910 272 HA PRO 40 HA PRO 40 13.511 16.175 -7.214 273 HB2 PRO 40 1HB PRO 40 13.544 18.550 -8.529 274 HB3 PRO 40 2HB PRO 40 12.124 17.499 -8.480 275 HG2 PRO 40 1HG PRO 40 12.738 19.931 -6.846 276 HG3 PRO 40 2HG PRO 40 11.211 19.454 -7.613 277 HD2 PRO 40 1HD PRO 40 11.694 19.086 -4.974 278 HD3 PRO 40 2HD PRO 40 10.677 17.982 -5.921 279 H SER 41 H SER 41 14.287 19.391 -5.868 280 HA SER 41 HA SER 41 17.071 18.618 -5.589 281 HB2 SER 41 1HB SER 41 17.136 19.435 -7.845 282 HB3 SER 41 2HB SER 41 16.182 20.855 -7.419 283 HG SER 41 HG SER 41 17.911 21.629 -6.229 284 H GLY 42 H GLY 42 17.625 19.239 -3.615 285 HA2 GLY 42 1HA GLY 42 17.676 21.806 -2.638 286 HA3 GLY 42 2HA GLY 42 16.110 21.175 -2.150 287 HA PRO 43 HA PRO 43 19.624 18.619 0.049 288 HB2 PRO 43 1HB PRO 43 21.967 19.966 0.314 289 HB3 PRO 43 2HB PRO 43 21.625 18.892 -1.048 290 HG2 PRO 43 1HG PRO 43 21.449 21.877 -0.898 291 HG3 PRO 43 2HG PRO 43 22.106 20.858 -2.193 292 HD2 PRO 43 1HD PRO 43 19.638 21.964 -2.320 293 HD3 PRO 43 2HD PRO 43 20.021 20.396 -3.059 294 H SER 44 H SER 44 18.738 21.891 0.339 295 HA SER 44 HA SER 44 18.303 23.256 2.106 296 HB2 SER 44 1HB SER 44 16.990 21.265 2.839 297 HB3 SER 44 2HB SER 44 18.400 20.709 3.740 298 HG SER 44 HG SER 44 16.684 22.853 4.252 299 H SER 45 H SER 45 20.954 23.136 1.353 300 HA SER 45 HA SER 45 22.249 24.187 3.638 301 HB2 SER 45 1HB SER 45 22.361 21.660 4.044 302 HB3 SER 45 2HB SER 45 23.479 21.603 2.681 303 HG SER 45 HG SER 45 23.982 23.482 4.675 304 H GLY 46 H GLY 46 24.499 24.845 3.171 305 HA2 GLY 46 1HA GLY 46 25.822 26.133 1.775 306 HA3 GLY 46 2HA GLY 46 25.939 24.616 0.895 Start of MODEL 16 1 H1 GLY 1 H GLY 1 14.317 -11.782 -7.989 2 HA2 GLY 1 1HA GLY 1 14.966 -13.277 -6.354 3 HA3 GLY 1 2HA GLY 1 15.521 -11.816 -5.551 4 H SER 2 H SER 2 14.978 -12.018 -3.476 5 HA SER 2 HA SER 2 12.235 -12.889 -2.843 6 HB2 SER 2 1HB SER 2 13.090 -13.625 -0.668 7 HB3 SER 2 2HB SER 2 13.986 -14.399 -1.975 8 HG SER 2 HG SER 2 15.209 -12.121 -1.379 9 H SER 3 H SER 3 12.678 -10.252 -3.576 10 HA SER 3 HA SER 3 12.030 -8.891 -1.067 11 HB2 SER 3 1HB SER 3 13.489 -7.033 -1.515 12 HB3 SER 3 2HB SER 3 14.458 -8.503 -1.611 13 HG SER 3 HG SER 3 14.513 -6.753 -3.380 14 H GLY 4 H GLY 4 10.217 -7.752 -1.260 15 HA2 GLY 4 1HA GLY 4 8.614 -6.367 -2.199 16 HA3 GLY 4 2HA GLY 4 9.591 -6.283 -3.658 17 H SER 5 H SER 5 8.078 -9.012 -1.943 18 HA SER 5 HA SER 5 6.535 -9.575 -4.385 19 HB2 SER 5 1HB SER 5 8.115 -11.526 -2.703 20 HB3 SER 5 2HB SER 5 6.886 -12.030 -3.863 21 HG SER 5 HG SER 5 9.252 -10.562 -4.414 22 H SER 6 H SER 6 4.780 -8.517 -3.302 23 HA SER 6 HA SER 6 3.506 -10.236 -1.278 24 HB2 SER 6 1HB SER 6 4.287 -8.194 -0.189 25 HB3 SER 6 2HB SER 6 3.456 -7.210 -1.394 26 HG SER 6 HG SER 6 2.071 -7.306 0.289 27 H GLY 7 H GLY 7 2.352 -11.282 -2.960 28 HA2 GLY 7 1HA GLY 7 0.126 -9.647 -3.999 29 HA3 GLY 7 2HA GLY 7 0.983 -10.767 -5.048 30 H SER 8 H SER 8 -0.659 -10.755 -1.883 31 HA SER 8 HA SER 8 -2.044 -13.213 -2.699 32 HB2 SER 8 1HB SER 8 -0.701 -12.744 -0.026 33 HB3 SER 8 2HB SER 8 -1.761 -14.105 -0.392 34 HG SER 8 HG SER 8 0.744 -14.156 -0.693 35 H SER 9 H SER 9 -1.902 -10.534 -0.380 36 HA SER 9 HA SER 9 -4.784 -10.800 0.086 37 HB2 SER 9 1HB SER 9 -3.333 -10.645 2.074 38 HB3 SER 9 2HB SER 9 -2.740 -9.081 1.515 39 HG SER 9 HG SER 9 -5.048 -8.453 1.563 40 H THR 10 H THR 10 -6.198 -9.461 -0.821 41 HA THR 10 HA THR 10 -5.172 -7.019 -2.114 42 HB THR 10 HB THR 10 -7.165 -7.188 -3.616 43 HG1 THR 10 HG1 THR 10 -7.453 -9.887 -2.958 44 HG21 THR 10 3HG2 THR 10 -4.836 -8.111 -4.127 45 HG22 THR 10 1HG2 THR 10 -6.174 -8.727 -5.097 46 HG23 THR 10 2HG2 THR 10 -5.518 -9.700 -3.780 47 H LYS 11 H LYS 11 -6.557 -5.157 -2.134 48 HA LYS 11 HA LYS 11 -8.811 -5.132 -0.296 49 HB2 LYS 11 1HB LYS 11 -6.477 -4.587 0.846 50 HB3 LYS 11 2HB LYS 11 -6.767 -3.002 0.141 51 HG2 LYS 11 1HG LYS 11 -7.778 -2.653 2.125 52 HG3 LYS 11 2HG LYS 11 -9.146 -3.390 1.287 53 HD2 LYS 11 1HD LYS 11 -7.272 -5.247 2.617 54 HD3 LYS 11 2HD LYS 11 -8.244 -4.226 3.679 55 HE2 LYS 11 1HE LYS 11 -10.206 -5.209 3.054 56 HE3 LYS 11 2HE LYS 11 -9.624 -5.593 1.435 57 HZ1 LYS 11 3HZ LYS 11 -8.773 -7.553 2.107 58 HZ2 LYS 11 1HZ LYS 11 -9.929 -7.412 3.335 59 HZ3 LYS 11 2HZ LYS 11 -8.321 -6.981 3.633 60 H SER 12 H SER 12 -10.269 -3.486 -0.684 61 HA SER 12 HA SER 12 -10.727 -2.550 -3.155 62 HB2 SER 12 1HB SER 12 -12.372 -2.165 -1.470 63 HB3 SER 12 2HB SER 12 -11.272 -1.157 -0.530 64 HG SER 12 HG SER 12 -12.647 0.188 -1.648 65 H HIS 13 H HIS 13 -8.778 -0.836 -0.728 66 HA HIS 13 HA HIS 13 -7.579 0.718 -2.925 67 HB2 HIS 13 1HB HIS 13 -7.790 1.804 -0.133 68 HB3 HIS 13 2HB HIS 13 -7.560 2.677 -1.645 69 HD1 HIS 13 HD1 HIS 13 -9.804 2.346 -3.324 70 HD2 HIS 13 HD2 HIS 13 -10.308 2.056 0.790 71 HE1 HIS 13 HE1 HIS 13 -12.255 2.734 -2.918 72 H GLN 14 H GLN 14 -5.713 -0.403 -3.195 73 HA GLN 14 HA GLN 14 -4.083 -0.998 -0.832 74 HB2 GLN 14 1HB GLN 14 -4.417 -2.889 -2.285 75 HB3 GLN 14 2HB GLN 14 -3.908 -1.961 -3.689 76 HG2 GLN 14 1HG GLN 14 -1.654 -1.858 -2.878 77 HG3 GLN 14 2HG GLN 14 -2.125 -2.618 -1.358 78 HE21 GLN 14 1HE2 GLN 14 -0.629 -3.176 -4.178 79 HE22 GLN 14 2HE2 GLN 14 -0.907 -4.873 -4.348 80 H CYS 15 H CYS 15 -2.096 -0.119 -0.500 81 HA CYS 15 HA CYS 15 -1.502 2.348 -1.795 82 HB2 CYS 15 1HB CYS 15 -0.989 1.817 0.605 83 HB3 CYS 15 2HB CYS 15 0.291 0.748 0.040 84 H HIS 16 H HIS 16 0.613 2.852 -2.778 85 HA HIS 16 HA HIS 16 1.503 0.636 -4.500 86 HB2 HIS 16 1HB HIS 16 0.409 2.800 -5.461 87 HB3 HIS 16 2HB HIS 16 1.981 3.528 -5.144 88 HD1 HIS 16 HD1 HIS 16 3.250 3.622 -7.253 89 HD2 HIS 16 HD2 HIS 16 1.051 0.111 -6.943 90 HE1 HIS 16 HE1 HIS 16 3.799 2.300 -9.321 91 H GLU 17 H GLU 17 2.488 3.003 -2.187 92 HA GLU 17 HA GLU 17 5.276 2.961 -2.775 93 HB2 GLU 17 1HB GLU 17 4.051 3.632 -0.105 94 HB3 GLU 17 2HB GLU 17 5.566 4.216 -0.778 95 HG2 GLU 17 1HG GLU 17 2.810 4.889 -1.783 96 HG3 GLU 17 2HG GLU 17 3.853 5.937 -0.824 97 H CYS 18 H CYS 18 3.207 1.232 -0.485 98 HA CYS 18 HA CYS 18 5.457 -0.600 0.038 99 HB2 CYS 18 1HB CYS 18 4.472 -1.008 2.267 100 HB3 CYS 18 2HB CYS 18 4.936 0.675 2.047 101 H GLY 19 H GLY 19 1.950 -0.286 -0.312 102 HA2 GLY 19 1HA GLY 19 0.751 -1.855 -1.696 103 HA3 GLY 19 2HA GLY 19 1.887 -3.097 -1.193 104 H ARG 20 H ARG 20 0.487 -0.836 1.070 105 HA ARG 20 HA ARG 20 -0.551 -2.982 2.659 106 HB2 ARG 20 1HB ARG 20 -0.350 -0.024 2.913 107 HB3 ARG 20 2HB ARG 20 -1.569 -0.840 3.883 108 HG2 ARG 20 1HG ARG 20 0.432 -2.404 4.526 109 HG3 ARG 20 2HG ARG 20 1.397 -1.013 4.025 110 HD2 ARG 20 1HD ARG 20 1.000 -0.866 6.389 111 HD3 ARG 20 2HD ARG 20 0.075 0.398 5.579 112 HE ARG 20 HE ARG 20 -1.752 -1.525 5.768 113 HH11 ARG 20 1HH1 ARG 20 0.511 -0.313 8.120 114 HH12 ARG 20 2HH1 ARG 20 -0.511 -0.659 9.475 115 HH21 ARG 20 1HH2 ARG 20 -3.108 -1.985 7.544 116 HH22 ARG 20 2HH2 ARG 20 -2.569 -1.611 9.146 117 H GLY 21 H GLY 21 -2.831 -2.877 3.525 118 HA2 GLY 21 1HA GLY 21 -4.702 -2.148 1.356 119 HA3 GLY 21 2HA GLY 21 -4.839 -3.656 2.247 120 H PHE 22 H PHE 22 -6.367 -0.905 1.906 121 HA PHE 22 HA PHE 22 -7.166 -0.795 4.733 122 HB2 PHE 22 1HB PHE 22 -6.891 1.600 2.905 123 HB3 PHE 22 2HB PHE 22 -7.430 1.629 4.580 124 HD1 PHE 22 HD2 PHE 22 -4.551 1.165 2.356 125 HD2 PHE 22 HD1 PHE 22 -5.873 1.477 6.389 126 HE1 PHE 22 HE2 PHE 22 -2.221 1.451 3.094 127 HE2 PHE 22 HE1 PHE 22 -3.546 1.764 7.134 128 HZ PHE 22 HZ PHE 22 -1.716 1.750 5.486 129 H THR 23 H THR 23 -9.230 -1.306 4.954 130 HA THR 23 HA THR 23 -11.002 -1.771 2.862 131 HB THR 23 HB THR 23 -11.725 -1.094 5.720 132 HG1 THR 23 HG1 THR 23 -10.229 -2.988 5.090 133 HG21 THR 23 3HG2 THR 23 -13.276 -2.812 3.798 134 HG22 THR 23 1HG2 THR 23 -13.558 -1.077 3.940 135 HG23 THR 23 2HG2 THR 23 -13.807 -2.129 5.334 136 H LEU 24 H LEU 24 -10.715 1.070 4.972 137 HA LEU 24 HA LEU 24 -12.741 2.477 3.423 138 HB2 LEU 24 1HB LEU 24 -11.228 3.100 5.938 139 HB3 LEU 24 2HB LEU 24 -12.175 4.330 5.104 140 HG LEU 24 HG LEU 24 -13.388 1.738 6.025 141 HD11 LEU 24 1HD1 LEU 24 -12.752 2.484 8.084 142 HD12 LEU 24 2HD1 LEU 24 -14.259 3.379 7.895 143 HD13 LEU 24 3HD1 LEU 24 -12.717 4.176 7.586 144 HD21 LEU 24 3HD2 LEU 24 -14.305 4.134 4.677 145 HD22 LEU 24 1HD2 LEU 24 -15.225 3.806 6.146 146 HD23 LEU 24 2HD2 LEU 24 -15.108 2.577 4.886 147 H LYS 25 H LYS 25 -12.351 4.107 2.023 148 HA LYS 25 HA LYS 25 -9.866 4.338 0.770 149 HB2 LYS 25 1HB LYS 25 -12.067 4.961 -0.231 150 HB3 LYS 25 2HB LYS 25 -12.079 6.398 0.783 151 HG2 LYS 25 1HG LYS 25 -11.314 7.149 -1.284 152 HG3 LYS 25 2HG LYS 25 -9.849 6.978 -0.315 153 HD2 LYS 25 1HD LYS 25 -9.371 4.843 -1.358 154 HD3 LYS 25 2HD LYS 25 -10.884 4.920 -2.265 155 HE2 LYS 25 1HE LYS 25 -8.959 7.171 -2.534 156 HE3 LYS 25 2HE LYS 25 -8.576 5.648 -3.335 157 HZ1 LYS 25 3HZ LYS 25 -9.773 6.716 -4.945 158 HZ2 LYS 25 1HZ LYS 25 -10.784 7.513 -3.848 159 HZ3 LYS 25 2HZ LYS 25 -11.017 5.869 -4.173 160 H SER 26 H SER 26 -11.420 6.468 3.151 161 HA SER 26 HA SER 26 -9.529 8.487 3.246 162 HB2 SER 26 1HB SER 26 -10.318 8.853 5.599 163 HB3 SER 26 2HB SER 26 -11.624 8.717 4.422 164 HG SER 26 HG SER 26 -12.335 7.084 5.515 165 H HIS 27 H HIS 27 -9.638 5.490 5.156 166 HA HIS 27 HA HIS 27 -7.482 5.813 6.797 167 HB2 HIS 27 1HB HIS 27 -8.548 3.388 5.381 168 HB3 HIS 27 2HB HIS 27 -7.129 3.267 6.417 169 HD1 HIS 27 HD1 HIS 27 -9.773 1.806 7.093 170 HD2 HIS 27 HD2 HIS 27 -8.683 5.525 8.591 171 HE1 HIS 27 HE1 HIS 27 -11.074 2.078 9.228 172 H LEU 28 H LEU 28 -7.284 4.240 3.598 173 HA LEU 28 HA LEU 28 -4.540 4.020 3.434 174 HB2 LEU 28 1HB LEU 28 -5.887 2.942 1.812 175 HB3 LEU 28 2HB LEU 28 -6.610 4.465 1.301 176 HG LEU 28 HG LEU 28 -4.356 5.126 0.412 177 HD11 LEU 28 1HD1 LEU 28 -2.637 3.538 0.163 178 HD12 LEU 28 2HD1 LEU 28 -3.677 2.211 0.677 179 HD13 LEU 28 3HD1 LEU 28 -3.149 3.421 1.846 180 HD21 LEU 28 3HD2 LEU 28 -4.707 4.073 -1.633 181 HD22 LEU 28 1HD2 LEU 28 -6.302 4.040 -0.879 182 HD23 LEU 28 2HD2 LEU 28 -5.296 2.590 -0.880 183 H ASN 29 H ASN 29 -6.563 6.722 2.306 184 HA ASN 29 HA ASN 29 -4.690 8.359 1.184 185 HB2 ASN 29 1HB ASN 29 -7.255 8.700 1.621 186 HB3 ASN 29 2HB ASN 29 -6.700 9.570 3.049 187 HD21 ASN 29 1HD2 ASN 29 -7.993 11.178 1.636 188 HD22 ASN 29 2HD2 ASN 29 -7.034 12.171 0.597 189 H GLN 30 H GLN 30 -5.587 8.360 4.636 190 HA GLN 30 HA GLN 30 -3.605 10.200 5.427 191 HB2 GLN 30 1HB GLN 30 -5.569 9.725 6.802 192 HB3 GLN 30 2HB GLN 30 -5.018 8.073 7.045 193 HG2 GLN 30 1HG GLN 30 -2.916 9.145 8.061 194 HG3 GLN 30 2HG GLN 30 -3.889 10.613 8.150 195 HE21 GLN 30 1HE2 GLN 30 -5.799 10.583 9.430 196 HE22 GLN 30 2HE2 GLN 30 -5.954 9.479 10.750 197 H HIS 31 H HIS 31 -3.549 6.767 4.890 198 HA HIS 31 HA HIS 31 -1.171 6.201 6.338 199 HB2 HIS 31 1HB HIS 31 -2.316 4.257 5.928 200 HB3 HIS 31 2HB HIS 31 -2.846 4.779 4.331 201 HD1 HIS 31 HD1 HIS 31 0.081 3.216 6.096 202 HD2 HIS 31 HD2 HIS 31 -1.207 4.023 2.229 203 HE1 HIS 31 HE1 HIS 31 1.658 1.966 4.587 204 H GLN 32 H GLN 32 -1.772 6.604 2.846 205 HA GLN 32 HA GLN 32 0.725 6.324 1.826 206 HB2 GLN 32 1HB GLN 32 -1.454 8.267 1.105 207 HB3 GLN 32 2HB GLN 32 0.052 8.208 0.199 208 HG2 GLN 32 1HG GLN 32 -0.359 6.036 -0.565 209 HG3 GLN 32 2HG GLN 32 -1.616 5.759 0.639 210 HE21 GLN 32 1HE2 GLN 32 -1.406 5.811 -2.433 211 HE22 GLN 32 2HE2 GLN 32 -2.801 6.713 -2.906 212 H ARG 33 H ARG 33 -0.358 8.822 3.940 213 HA ARG 33 HA ARG 33 1.409 10.887 3.399 214 HB2 ARG 33 1HB ARG 33 0.342 9.947 6.067 215 HB3 ARG 33 2HB ARG 33 1.161 11.483 5.809 216 HG2 ARG 33 1HG ARG 33 -0.674 11.870 4.018 217 HG3 ARG 33 2HG ARG 33 -1.538 10.601 4.889 218 HD2 ARG 33 1HD ARG 33 -2.181 12.799 5.708 219 HD3 ARG 33 2HD ARG 33 -1.335 11.890 6.960 220 HE ARG 33 HE ARG 33 0.647 13.323 5.838 221 HH11 ARG 33 1HH1 ARG 33 -2.502 14.196 7.037 222 HH12 ARG 33 2HH1 ARG 33 -2.025 15.795 7.502 223 HH21 ARG 33 1HH2 ARG 33 1.287 15.426 6.446 224 HH22 ARG 33 2HH2 ARG 33 0.130 16.494 7.165 225 H ILE 34 H ILE 34 1.897 7.981 5.357 226 HA ILE 34 HA ILE 34 4.318 8.514 6.533 227 HB ILE 34 HB ILE 34 4.723 6.161 6.652 228 HG12 ILE 34 1HG1 ILE 34 2.649 5.848 4.470 229 HG13 ILE 34 2HG1 ILE 34 4.386 5.646 4.264 230 HG21 ILE 34 1HG2 ILE 34 3.076 6.250 8.154 231 HG22 ILE 34 2HG2 ILE 34 2.072 7.258 7.114 232 HG23 ILE 34 3HG2 ILE 34 2.061 5.505 6.919 233 HD11 ILE 34 3HD1 ILE 34 3.824 3.478 4.528 234 HD12 ILE 34 1HD1 ILE 34 3.999 3.896 6.232 235 HD13 ILE 34 2HD1 ILE 34 2.397 3.848 5.496 236 H HIS 35 H HIS 35 3.653 7.829 3.183 237 HA HIS 35 HA HIS 35 6.498 7.607 2.559 238 HB2 HIS 35 1HB HIS 35 4.187 7.469 0.621 239 HB3 HIS 35 2HB HIS 35 5.834 6.892 0.377 240 HD1 HIS 35 HD1 HIS 35 6.501 4.883 2.189 241 HD2 HIS 35 HD2 HIS 35 2.484 5.499 1.327 242 HE1 HIS 35 HE1 HIS 35 5.334 2.761 2.867 243 H THR 36 H THR 36 3.776 9.772 2.161 244 HA THR 36 HA THR 36 4.817 11.507 0.237 245 HB THR 36 HB THR 36 2.985 12.165 2.551 246 HG1 THR 36 HG1 THR 36 1.360 11.649 1.159 247 HG21 THR 36 3HG2 THR 36 2.469 14.187 1.530 248 HG22 THR 36 1HG2 THR 36 3.110 13.678 -0.032 249 HG23 THR 36 2HG2 THR 36 4.212 14.074 1.287 250 H GLY 37 H GLY 37 6.533 12.796 0.263 251 HA2 GLY 37 1HA GLY 37 8.184 14.207 1.014 252 HA3 GLY 37 2HA GLY 37 7.193 14.489 2.437 253 H GLU 38 H GLU 38 9.883 12.792 1.117 254 HA GLU 38 HA GLU 38 10.225 11.130 3.479 255 HB2 GLU 38 1HB GLU 38 12.172 10.219 2.309 256 HB3 GLU 38 2HB GLU 38 10.742 10.174 1.288 257 HG2 GLU 38 1HG GLU 38 11.691 12.495 0.464 258 HG3 GLU 38 2HG GLU 38 13.208 11.801 1.033 259 H LYS 39 H LYS 39 10.474 12.869 4.996 260 HA LYS 39 HA LYS 39 13.194 13.993 4.967 261 HB2 LYS 39 1HB LYS 39 11.633 15.784 4.440 262 HB3 LYS 39 2HB LYS 39 10.656 15.382 5.845 263 HG2 LYS 39 1HG LYS 39 12.490 16.020 7.317 264 HG3 LYS 39 2HG LYS 39 13.490 16.400 5.913 265 HD2 LYS 39 1HD LYS 39 11.578 17.998 5.256 266 HD3 LYS 39 2HD LYS 39 11.049 17.817 6.931 267 HE2 LYS 39 1HE LYS 39 12.904 18.888 7.772 268 HE3 LYS 39 2HE LYS 39 13.900 18.489 6.374 269 HZ1 LYS 39 3HZ LYS 39 12.995 20.199 5.136 270 HZ2 LYS 39 1HZ LYS 39 13.095 20.893 6.675 271 HZ3 LYS 39 2HZ LYS 39 11.610 20.324 6.100 272 HA PRO 40 HA PRO 40 12.485 11.528 8.826 273 HB2 PRO 40 1HB PRO 40 14.915 10.318 8.770 274 HB3 PRO 40 2HB PRO 40 13.507 9.687 7.907 275 HG2 PRO 40 1HG PRO 40 15.794 11.313 6.866 276 HG3 PRO 40 2HG PRO 40 15.003 9.903 6.140 277 HD2 PRO 40 1HD PRO 40 14.466 12.438 5.356 278 HD3 PRO 40 2HD PRO 40 13.244 11.151 5.326 279 H SER 41 H SER 41 13.031 12.266 10.795 280 HA SER 41 HA SER 41 15.209 14.235 10.958 281 HB2 SER 41 1HB SER 41 12.775 14.840 11.574 282 HB3 SER 41 2HB SER 41 13.049 13.881 13.028 283 HG SER 41 HG SER 41 15.109 15.383 12.961 284 H GLY 42 H GLY 42 17.033 13.270 11.603 285 HA2 GLY 42 1HA GLY 42 18.504 12.259 13.063 286 HA3 GLY 42 2HA GLY 42 17.185 12.123 14.216 287 HA PRO 43 HA PRO 43 18.182 8.054 11.808 288 HB2 PRO 43 1HB PRO 43 20.262 7.042 13.229 289 HB3 PRO 43 2HB PRO 43 20.479 8.044 11.790 290 HG2 PRO 43 1HG PRO 43 20.636 8.818 14.677 291 HG3 PRO 43 2HG PRO 43 21.697 9.284 13.335 292 HD2 PRO 43 1HD PRO 43 19.754 10.911 14.290 293 HD3 PRO 43 2HD PRO 43 20.241 10.906 12.583 294 H SER 44 H SER 44 17.690 5.949 12.617 295 HA SER 44 HA SER 44 17.261 5.532 15.430 296 HB2 SER 44 1HB SER 44 15.242 6.762 15.040 297 HB3 SER 44 2HB SER 44 14.907 5.860 13.562 298 HG SER 44 HG SER 44 13.729 4.720 14.903 299 H SER 45 H SER 45 17.071 3.382 15.955 300 HA SER 45 HA SER 45 17.773 1.518 13.862 301 HB2 SER 45 1HB SER 45 17.540 1.331 16.856 302 HB3 SER 45 2HB SER 45 17.732 -0.119 15.870 303 HG SER 45 HG SER 45 19.732 0.450 15.387 304 H GLY 46 H GLY 46 16.562 -0.183 13.111 305 HA2 GLY 46 1HA GLY 46 14.274 -1.294 14.140 306 HA3 GLY 46 2HA GLY 46 13.716 0.117 13.254 Start of MODEL 17 1 H1 GLY 1 H GLY 1 14.492 -4.025 1.193 2 HA2 GLY 1 1HA GLY 1 15.058 -6.489 -0.254 3 HA3 GLY 1 2HA GLY 1 14.632 -6.674 1.441 4 H SER 2 H SER 2 13.489 -5.929 -1.742 5 HA SER 2 HA SER 2 10.752 -5.598 -0.729 6 HB2 SER 2 1HB SER 2 11.842 -3.927 -2.374 7 HB3 SER 2 2HB SER 2 11.591 -5.179 -3.590 8 HG SER 2 HG SER 2 9.430 -4.507 -1.961 9 H SER 3 H SER 3 11.813 -8.158 -0.597 10 HA SER 3 HA SER 3 10.015 -9.559 -2.416 11 HB2 SER 3 1HB SER 3 12.980 -10.102 -2.215 12 HB3 SER 3 2HB SER 3 11.834 -11.281 -2.853 13 HG SER 3 HG SER 3 11.318 -9.855 -4.495 14 H GLY 4 H GLY 4 9.589 -11.781 -1.747 15 HA2 GLY 4 1HA GLY 4 10.402 -13.277 0.281 16 HA3 GLY 4 2HA GLY 4 9.613 -11.979 1.166 17 H SER 5 H SER 5 7.324 -11.591 0.707 18 HA SER 5 HA SER 5 5.856 -13.707 -0.615 19 HB2 SER 5 1HB SER 5 5.469 -13.218 2.348 20 HB3 SER 5 2HB SER 5 4.545 -14.338 1.347 21 HG SER 5 HG SER 5 6.503 -15.483 0.984 22 H SER 6 H SER 6 4.654 -12.441 -1.887 23 HA SER 6 HA SER 6 3.134 -10.259 -0.614 24 HB2 SER 6 1HB SER 6 4.996 -9.727 -2.397 25 HB3 SER 6 2HB SER 6 3.752 -10.223 -3.545 26 HG SER 6 HG SER 6 3.898 -7.896 -2.842 27 H GLY 7 H GLY 7 1.412 -11.724 -0.184 28 HA2 GLY 7 1HA GLY 7 0.156 -13.241 -2.244 29 HA3 GLY 7 2HA GLY 7 -0.513 -12.895 -0.656 30 H SER 8 H SER 8 -2.373 -12.905 -2.425 31 HA SER 8 HA SER 8 -2.758 -10.122 -3.312 32 HB2 SER 8 1HB SER 8 -4.387 -11.049 -4.946 33 HB3 SER 8 2HB SER 8 -2.758 -11.679 -5.183 34 HG SER 8 HG SER 8 -4.868 -12.991 -3.807 35 H SER 9 H SER 9 -4.332 -8.969 -2.405 36 HA SER 9 HA SER 9 -6.359 -10.399 -0.811 37 HB2 SER 9 1HB SER 9 -5.211 -7.648 -0.283 38 HB3 SER 9 2HB SER 9 -6.403 -8.486 0.710 39 HG SER 9 HG SER 9 -4.834 -10.062 1.159 40 H THR 10 H THR 10 -8.473 -9.543 -0.769 41 HA THR 10 HA THR 10 -9.230 -8.245 -3.243 42 HB THR 10 HB THR 10 -11.541 -8.663 -2.544 43 HG1 THR 10 HG1 THR 10 -10.971 -10.171 -0.346 44 HG21 THR 10 3HG2 THR 10 -10.704 -10.508 -3.677 45 HG22 THR 10 1HG2 THR 10 -11.268 -11.222 -2.167 46 HG23 THR 10 2HG2 THR 10 -9.551 -10.896 -2.401 47 H LYS 11 H LYS 11 -7.748 -6.500 -1.735 48 HA LYS 11 HA LYS 11 -9.691 -4.681 -0.498 49 HB2 LYS 11 1HB LYS 11 -7.432 -5.435 0.591 50 HB3 LYS 11 2HB LYS 11 -6.729 -4.224 -0.473 51 HG2 LYS 11 1HG LYS 11 -7.082 -3.147 1.583 52 HG3 LYS 11 2HG LYS 11 -8.373 -2.582 0.521 53 HD2 LYS 11 1HD LYS 11 -9.469 -3.058 2.526 54 HD3 LYS 11 2HD LYS 11 -9.766 -4.489 1.535 55 HE2 LYS 11 1HE LYS 11 -8.022 -5.697 2.674 56 HE3 LYS 11 2HE LYS 11 -7.552 -4.253 3.570 57 HZ1 LYS 11 3HZ LYS 11 -9.694 -4.273 4.673 58 HZ2 LYS 11 1HZ LYS 11 -8.902 -5.749 4.910 59 HZ3 LYS 11 2HZ LYS 11 -10.169 -5.639 3.796 60 H SER 12 H SER 12 -10.121 -2.693 -1.313 61 HA SER 12 HA SER 12 -9.317 -2.180 -4.036 62 HB2 SER 12 1HB SER 12 -11.642 -1.757 -2.981 63 HB3 SER 12 2HB SER 12 -10.919 -0.286 -2.330 64 HG SER 12 HG SER 12 -11.016 0.581 -4.240 65 H HIS 13 H HIS 13 -9.280 -0.135 -1.110 66 HA HIS 13 HA HIS 13 -7.407 1.700 -2.190 67 HB2 HIS 13 1HB HIS 13 -7.740 1.395 0.763 68 HB3 HIS 13 2HB HIS 13 -7.614 2.862 -0.203 69 HD1 HIS 13 HD1 HIS 13 -9.837 3.374 -1.709 70 HD2 HIS 13 HD2 HIS 13 -10.276 0.764 1.494 71 HE1 HIS 13 HE1 HIS 13 -12.308 3.283 -1.249 72 H GLN 14 H GLN 14 -5.721 0.290 -2.932 73 HA GLN 14 HA GLN 14 -4.039 -0.829 -0.796 74 HB2 GLN 14 1HB GLN 14 -4.916 -2.220 -2.829 75 HB3 GLN 14 2HB GLN 14 -3.623 -1.412 -3.705 76 HG2 GLN 14 1HG GLN 14 -2.110 -2.241 -1.793 77 HG3 GLN 14 2HG GLN 14 -3.436 -3.344 -1.433 78 HE21 GLN 14 1HE2 GLN 14 -1.914 -5.031 -1.916 79 HE22 GLN 14 2HE2 GLN 14 -1.624 -5.484 -3.558 80 H CYS 15 H CYS 15 -2.085 0.002 -0.390 81 HA CYS 15 HA CYS 15 -1.291 2.426 -1.695 82 HB2 CYS 15 1HB CYS 15 -0.967 1.968 0.747 83 HB3 CYS 15 2HB CYS 15 0.267 0.789 0.314 84 H HIS 16 H HIS 16 0.630 2.808 -2.854 85 HA HIS 16 HA HIS 16 1.647 0.429 -4.249 86 HB2 HIS 16 1HB HIS 16 0.544 2.299 -5.563 87 HB3 HIS 16 2HB HIS 16 1.927 3.302 -5.135 88 HD1 HIS 16 HD1 HIS 16 4.336 2.060 -5.854 89 HD2 HIS 16 HD2 HIS 16 0.881 1.050 -7.928 90 HE1 HIS 16 HE1 HIS 16 5.123 1.051 -8.019 91 H GLU 17 H GLU 17 2.505 2.828 -2.006 92 HA GLU 17 HA GLU 17 5.305 2.943 -2.584 93 HB2 GLU 17 1HB GLU 17 3.995 3.611 0.048 94 HB3 GLU 17 2HB GLU 17 5.509 4.235 -0.592 95 HG2 GLU 17 1HG GLU 17 2.916 4.732 -2.000 96 HG3 GLU 17 2HG GLU 17 3.433 5.738 -0.648 97 H CYS 18 H CYS 18 3.276 1.122 -0.341 98 HA CYS 18 HA CYS 18 5.610 -0.570 0.275 99 HB2 CYS 18 1HB CYS 18 4.629 -0.990 2.488 100 HB3 CYS 18 2HB CYS 18 4.945 0.724 2.244 101 H GLY 19 H GLY 19 2.128 -0.429 -0.267 102 HA2 GLY 19 1HA GLY 19 1.087 -2.103 -1.660 103 HA3 GLY 19 2HA GLY 19 2.225 -3.278 -1.015 104 H ARG 20 H ARG 20 0.561 -0.957 1.004 105 HA ARG 20 HA ARG 20 -0.559 -3.102 2.574 106 HB2 ARG 20 1HB ARG 20 -0.297 -0.151 2.848 107 HB3 ARG 20 2HB ARG 20 -1.597 -0.933 3.738 108 HG2 ARG 20 1HG ARG 20 0.217 -2.526 4.601 109 HG3 ARG 20 2HG ARG 20 1.359 -1.319 4.007 110 HD2 ARG 20 1HD ARG 20 0.488 0.345 5.456 111 HD3 ARG 20 2HD ARG 20 -0.908 -0.650 5.868 112 HE ARG 20 HE ARG 20 1.217 -2.134 6.688 113 HH11 ARG 20 1HH1 ARG 20 0.148 1.124 7.292 114 HH12 ARG 20 2HH1 ARG 20 0.827 1.191 8.885 115 HH21 ARG 20 1HH2 ARG 20 2.115 -2.058 8.783 116 HH22 ARG 20 2HH2 ARG 20 1.946 -0.620 9.732 117 H GLY 21 H GLY 21 -2.879 -2.966 3.294 118 HA2 GLY 21 1HA GLY 21 -4.630 -2.047 1.105 119 HA3 GLY 21 2HA GLY 21 -4.780 -3.676 1.748 120 H PHE 22 H PHE 22 -6.382 -0.964 1.735 121 HA PHE 22 HA PHE 22 -7.237 -1.217 4.541 122 HB2 PHE 22 1HB PHE 22 -7.146 1.332 2.913 123 HB3 PHE 22 2HB PHE 22 -7.738 1.186 4.564 124 HD1 PHE 22 HD2 PHE 22 -4.755 1.109 2.424 125 HD2 PHE 22 HD1 PHE 22 -6.237 1.059 6.414 126 HE1 PHE 22 HE2 PHE 22 -2.483 1.532 3.270 127 HE2 PHE 22 HE1 PHE 22 -3.969 1.483 7.266 128 HZ PHE 22 HZ PHE 22 -2.088 1.719 5.694 129 H THR 23 H THR 23 -9.475 -0.785 4.950 130 HA THR 23 HA THR 23 -11.171 -1.700 2.792 131 HB THR 23 HB THR 23 -11.849 -1.011 5.657 132 HG1 THR 23 HG1 THR 23 -11.803 -3.249 5.942 133 HG21 THR 23 3HG2 THR 23 -13.769 -0.806 4.095 134 HG22 THR 23 1HG2 THR 23 -13.968 -2.105 5.271 135 HG23 THR 23 2HG2 THR 23 -13.511 -2.482 3.610 136 H LEU 24 H LEU 24 -10.778 1.217 4.752 137 HA LEU 24 HA LEU 24 -12.732 2.588 3.035 138 HB2 LEU 24 1HB LEU 24 -11.753 3.087 5.822 139 HB3 LEU 24 2HB LEU 24 -12.508 4.376 4.887 140 HG LEU 24 HG LEU 24 -13.867 1.747 5.442 141 HD11 LEU 24 1HD1 LEU 24 -13.160 3.487 7.407 142 HD12 LEU 24 2HD1 LEU 24 -14.569 2.428 7.457 143 HD13 LEU 24 3HD1 LEU 24 -14.745 4.106 6.942 144 HD21 LEU 24 3HD2 LEU 24 -14.551 4.251 4.061 145 HD22 LEU 24 1HD2 LEU 24 -15.789 3.632 5.155 146 HD23 LEU 24 2HD2 LEU 24 -15.186 2.619 3.842 147 H LYS 25 H LYS 25 -12.237 4.656 2.186 148 HA LYS 25 HA LYS 25 -9.686 4.916 1.078 149 HB2 LYS 25 1HB LYS 25 -12.104 6.627 1.262 150 HB3 LYS 25 2HB LYS 25 -10.596 7.437 0.862 151 HG2 LYS 25 1HG LYS 25 -11.705 5.070 -0.630 152 HG3 LYS 25 2HG LYS 25 -11.918 6.754 -1.113 153 HD2 LYS 25 1HD LYS 25 -9.150 5.817 -0.594 154 HD3 LYS 25 2HD LYS 25 -9.945 5.235 -2.059 155 HE2 LYS 25 1HE LYS 25 -10.341 7.494 -2.796 156 HE3 LYS 25 2HE LYS 25 -9.716 8.139 -1.279 157 HZ1 LYS 25 3HZ LYS 25 -7.869 8.334 -2.550 158 HZ2 LYS 25 1HZ LYS 25 -8.274 7.046 -3.569 159 HZ3 LYS 25 2HZ LYS 25 -7.625 6.740 -2.037 160 H SER 26 H SER 26 -11.159 7.126 3.464 161 HA SER 26 HA SER 26 -9.147 8.722 4.157 162 HB2 SER 26 1HB SER 26 -10.993 7.264 6.055 163 HB3 SER 26 2HB SER 26 -9.943 8.589 6.555 164 HG SER 26 HG SER 26 -12.111 8.647 4.743 165 H HIS 27 H HIS 27 -9.404 5.347 5.187 166 HA HIS 27 HA HIS 27 -7.214 5.253 6.908 167 HB2 HIS 27 1HB HIS 27 -8.306 3.091 5.095 168 HB3 HIS 27 2HB HIS 27 -7.172 2.817 6.414 169 HD1 HIS 27 HD1 HIS 27 -9.899 1.427 6.422 170 HD2 HIS 27 HD2 HIS 27 -9.149 5.067 8.279 171 HE1 HIS 27 HE1 HIS 27 -11.662 1.649 8.202 172 H LEU 28 H LEU 28 -7.285 4.203 3.495 173 HA LEU 28 HA LEU 28 -4.475 3.953 3.291 174 HB2 LEU 28 1HB LEU 28 -5.731 2.715 1.756 175 HB3 LEU 28 2HB LEU 28 -6.705 4.109 1.295 176 HG LEU 28 HG LEU 28 -4.349 4.974 0.414 177 HD11 LEU 28 1HD1 LEU 28 -4.126 1.991 0.069 178 HD12 LEU 28 2HD1 LEU 28 -3.205 2.922 1.250 179 HD13 LEU 28 3HD1 LEU 28 -2.989 3.225 -0.474 180 HD21 LEU 28 3HD2 LEU 28 -5.878 2.943 -1.187 181 HD22 LEU 28 1HD2 LEU 28 -5.051 4.394 -1.752 182 HD23 LEU 28 2HD2 LEU 28 -6.535 4.536 -0.810 183 H ASN 29 H ASN 29 -6.709 6.453 2.087 184 HA ASN 29 HA ASN 29 -4.919 8.151 0.881 185 HB2 ASN 29 1HB ASN 29 -7.388 8.447 0.897 186 HB3 ASN 29 2HB ASN 29 -7.285 9.006 2.564 187 HD21 ASN 29 1HD2 ASN 29 -7.941 11.063 2.308 188 HD22 ASN 29 2HD2 ASN 29 -7.116 12.238 1.348 189 H GLN 30 H GLN 30 -5.663 7.855 4.317 190 HA GLN 30 HA GLN 30 -3.935 10.045 5.049 191 HB2 GLN 30 1HB GLN 30 -6.004 9.408 6.322 192 HB3 GLN 30 2HB GLN 30 -5.167 7.953 6.848 193 HG2 GLN 30 1HG GLN 30 -3.505 9.277 7.993 194 HG3 GLN 30 2HG GLN 30 -4.239 10.763 7.394 195 HE21 GLN 30 1HE2 GLN 30 -3.777 9.946 10.130 196 HE22 GLN 30 2HE2 GLN 30 -5.321 9.920 10.903 197 H HIS 31 H HIS 31 -3.626 6.661 4.536 198 HA HIS 31 HA HIS 31 -1.299 6.282 6.169 199 HB2 HIS 31 1HB HIS 31 -2.375 4.271 5.853 200 HB3 HIS 31 2HB HIS 31 -2.816 4.645 4.190 201 HD1 HIS 31 HD1 HIS 31 -0.046 3.228 6.261 202 HD2 HIS 31 HD2 HIS 31 -0.918 3.933 2.261 203 HE1 HIS 31 HE1 HIS 31 1.701 1.971 4.960 204 H GLN 32 H GLN 32 -1.899 6.766 2.709 205 HA GLN 32 HA GLN 32 0.627 6.421 1.689 206 HB2 GLN 32 1HB GLN 32 -1.629 8.241 0.936 207 HB3 GLN 32 2HB GLN 32 -0.096 8.358 0.084 208 HG2 GLN 32 1HG GLN 32 -0.261 5.986 -0.514 209 HG3 GLN 32 2HG GLN 32 -1.817 5.899 0.310 210 HE21 GLN 32 1HE2 GLN 32 -2.930 5.335 -1.538 211 HE22 GLN 32 2HE2 GLN 32 -3.222 6.447 -2.828 212 H ARG 33 H ARG 33 -0.429 8.815 3.880 213 HA ARG 33 HA ARG 33 1.316 10.928 3.288 214 HB2 ARG 33 1HB ARG 33 0.187 10.051 5.952 215 HB3 ARG 33 2HB ARG 33 0.985 11.590 5.661 216 HG2 ARG 33 1HG ARG 33 -0.819 11.878 3.814 217 HG3 ARG 33 2HG ARG 33 -1.681 10.636 4.724 218 HD2 ARG 33 1HD ARG 33 -2.492 12.522 5.737 219 HD3 ARG 33 2HD ARG 33 -1.098 12.187 6.764 220 HE ARG 33 HE ARG 33 -0.595 13.968 4.541 221 HH11 ARG 33 1HH1 ARG 33 -1.474 13.669 7.896 222 HH12 ARG 33 2HH1 ARG 33 -0.990 15.282 8.302 223 HH21 ARG 33 1HH2 ARG 33 0.046 16.094 5.062 224 HH22 ARG 33 2HH2 ARG 33 -0.126 16.661 6.689 225 H ILE 34 H ILE 34 1.785 7.948 5.077 226 HA ILE 34 HA ILE 34 4.224 8.596 6.321 227 HB ILE 34 HB ILE 34 4.487 6.304 6.789 228 HG12 ILE 34 1HG1 ILE 34 2.569 5.696 4.529 229 HG13 ILE 34 2HG1 ILE 34 4.318 5.516 4.444 230 HG21 ILE 34 1HG2 ILE 34 2.723 6.477 8.129 231 HG22 ILE 34 2HG2 ILE 34 1.875 7.498 6.970 232 HG23 ILE 34 3HG2 ILE 34 1.753 5.743 6.852 233 HD11 ILE 34 3HD1 ILE 34 3.967 3.970 6.512 234 HD12 ILE 34 1HD1 ILE 34 2.311 3.881 5.912 235 HD13 ILE 34 2HD1 ILE 34 3.651 3.371 4.883 236 H HIS 35 H HIS 35 3.508 8.261 3.070 237 HA HIS 35 HA HIS 35 6.311 7.628 2.415 238 HB2 HIS 35 1HB HIS 35 3.914 7.326 0.598 239 HB3 HIS 35 2HB HIS 35 5.560 6.786 0.280 240 HD1 HIS 35 HD1 HIS 35 6.420 4.926 2.169 241 HD2 HIS 35 HD2 HIS 35 2.334 5.357 1.550 242 HE1 HIS 35 HE1 HIS 35 5.378 2.820 3.065 243 H THR 36 H THR 36 4.880 10.234 3.064 244 HA THR 36 HA THR 36 5.753 11.686 0.652 245 HB THR 36 HB THR 36 4.029 13.375 1.064 246 HG1 THR 36 HG1 THR 36 2.314 12.530 2.633 247 HG21 THR 36 3HG2 THR 36 2.106 11.313 1.027 248 HG22 THR 36 1HG2 THR 36 3.548 10.672 0.240 249 HG23 THR 36 2HG2 THR 36 2.809 12.161 -0.350 250 H GLY 37 H GLY 37 5.276 11.825 4.163 251 HA2 GLY 37 1HA GLY 37 7.433 13.843 4.267 252 HA3 GLY 37 2HA GLY 37 6.038 13.900 5.334 253 H GLU 38 H GLU 38 5.892 11.116 5.902 254 HA GLU 38 HA GLU 38 7.713 10.971 8.058 255 HB2 GLU 38 1HB GLU 38 5.384 9.832 7.705 256 HB3 GLU 38 2HB GLU 38 6.330 8.545 6.971 257 HG2 GLU 38 1HG GLU 38 6.880 9.602 9.727 258 HG3 GLU 38 2HG GLU 38 5.768 8.271 9.410 259 H LYS 39 H LYS 39 9.804 10.538 7.952 260 HA LYS 39 HA LYS 39 10.766 8.725 5.837 261 HB2 LYS 39 1HB LYS 39 11.637 10.962 5.525 262 HB3 LYS 39 2HB LYS 39 12.174 11.027 7.198 263 HG2 LYS 39 1HG LYS 39 13.778 9.236 6.752 264 HG3 LYS 39 2HG LYS 39 13.242 9.181 5.071 265 HD2 LYS 39 1HD LYS 39 14.324 11.678 6.358 266 HD3 LYS 39 2HD LYS 39 15.353 10.504 5.534 267 HE2 LYS 39 1HE LYS 39 14.928 11.953 3.813 268 HE3 LYS 39 2HE LYS 39 13.597 10.817 3.601 269 HZ1 LYS 39 3HZ LYS 39 12.288 12.594 3.697 270 HZ2 LYS 39 1HZ LYS 39 13.524 13.596 4.273 271 HZ3 LYS 39 2HZ LYS 39 12.622 12.659 5.354 272 HA PRO 40 HA PRO 40 11.487 6.498 9.799 273 HB2 PRO 40 1HB PRO 40 11.016 4.040 8.746 274 HB3 PRO 40 2HB PRO 40 9.727 5.093 9.340 275 HG2 PRO 40 1HG PRO 40 10.656 4.635 6.531 276 HG3 PRO 40 2HG PRO 40 9.001 4.755 7.157 277 HD2 PRO 40 1HD PRO 40 10.239 6.814 5.908 278 HD3 PRO 40 2HD PRO 40 9.052 7.059 7.205 279 H SER 41 H SER 41 12.468 5.369 6.559 280 HA SER 41 HA SER 41 14.368 4.278 5.870 281 HB2 SER 41 1HB SER 41 15.276 6.728 7.343 282 HB3 SER 41 2HB SER 41 16.472 5.624 6.664 283 HG SER 41 HG SER 41 14.855 7.422 5.408 284 H GLY 42 H GLY 42 13.323 2.878 7.963 285 HA2 GLY 42 1HA GLY 42 15.743 2.090 9.464 286 HA3 GLY 42 2HA GLY 42 14.149 2.113 10.205 287 HA PRO 43 HA PRO 43 13.423 -2.039 9.024 288 HB2 PRO 43 1HB PRO 43 10.810 -2.022 8.287 289 HB3 PRO 43 2HB PRO 43 11.336 -1.859 9.967 290 HG2 PRO 43 1HG PRO 43 10.500 0.264 8.029 291 HG3 PRO 43 2HG PRO 43 10.082 0.087 9.743 292 HD2 PRO 43 1HD PRO 43 11.994 1.799 8.879 293 HD3 PRO 43 2HD PRO 43 12.084 0.983 10.453 294 H SER 44 H SER 44 13.526 0.372 6.750 295 HA SER 44 HA SER 44 13.307 0.453 4.446 296 HB2 SER 44 1HB SER 44 15.087 -1.901 5.065 297 HB3 SER 44 2HB SER 44 14.836 -1.332 3.415 298 HG SER 44 HG SER 44 16.400 -0.009 3.896 299 H SER 45 H SER 45 10.990 -0.670 5.453 300 HA SER 45 HA SER 45 10.449 -3.081 3.910 301 HB2 SER 45 1HB SER 45 8.355 -3.183 5.092 302 HB3 SER 45 2HB SER 45 9.615 -2.803 6.266 303 HG SER 45 HG SER 45 8.977 -0.534 5.870 304 H GLY 46 H GLY 46 8.137 -3.056 2.864 305 HA2 GLY 46 1HA GLY 46 6.828 -0.925 1.839 306 HA3 GLY 46 2HA GLY 46 8.248 -1.027 0.807 Start of MODEL 18 1 H1 GLY 1 H GLY 1 9.065 -26.786 4.358 2 HA2 GLY 1 1HA GLY 1 6.660 -28.133 5.189 3 HA3 GLY 1 2HA GLY 1 7.458 -26.809 6.025 4 H SER 2 H SER 2 6.206 -25.090 6.217 5 HA SER 2 HA SER 2 4.451 -24.376 3.962 6 HB2 SER 2 1HB SER 2 2.968 -25.221 5.618 7 HB3 SER 2 2HB SER 2 3.818 -24.379 6.914 8 HG SER 2 HG SER 2 2.318 -23.178 4.823 9 H SER 3 H SER 3 5.903 -22.848 3.181 10 HA SER 3 HA SER 3 6.880 -20.753 4.923 11 HB2 SER 3 1HB SER 3 7.995 -19.898 2.899 12 HB3 SER 3 2HB SER 3 8.323 -21.614 3.132 13 HG SER 3 HG SER 3 6.130 -21.418 1.671 14 H GLY 4 H GLY 4 4.104 -20.814 4.893 15 HA2 GLY 4 1HA GLY 4 2.362 -19.315 4.794 16 HA3 GLY 4 2HA GLY 4 3.513 -18.115 4.227 17 H SER 5 H SER 5 0.724 -19.507 3.431 18 HA SER 5 HA SER 5 1.301 -19.768 0.569 19 HB2 SER 5 1HB SER 5 0.042 -21.616 1.425 20 HB3 SER 5 2HB SER 5 -1.099 -20.544 2.236 21 HG SER 5 HG SER 5 -1.795 -19.847 0.179 22 H SER 6 H SER 6 -1.302 -18.353 2.561 23 HA SER 6 HA SER 6 -1.412 -16.118 0.641 24 HB2 SER 6 1HB SER 6 -3.684 -17.436 2.144 25 HB3 SER 6 2HB SER 6 -3.843 -15.945 1.215 26 HG SER 6 HG SER 6 -4.397 -17.956 0.094 27 H GLY 7 H GLY 7 0.001 -14.843 1.875 28 HA2 GLY 7 1HA GLY 7 -0.951 -14.099 4.562 29 HA3 GLY 7 2HA GLY 7 0.689 -13.877 3.972 30 H SER 8 H SER 8 0.741 -12.438 1.898 31 HA SER 8 HA SER 8 -0.026 -9.861 2.650 32 HB2 SER 8 1HB SER 8 0.654 -10.891 -0.116 33 HB3 SER 8 2HB SER 8 0.618 -9.194 0.360 34 HG SER 8 HG SER 8 2.477 -9.423 1.340 35 H SER 9 H SER 9 -2.022 -9.103 2.820 36 HA SER 9 HA SER 9 -4.099 -10.099 1.005 37 HB2 SER 9 1HB SER 9 -4.109 -8.934 3.751 38 HB3 SER 9 2HB SER 9 -5.529 -8.672 2.739 39 HG SER 9 HG SER 9 -4.938 -11.197 2.466 40 H THR 10 H THR 10 -5.414 -8.710 -0.179 41 HA THR 10 HA THR 10 -4.413 -5.948 -0.436 42 HB THR 10 HB THR 10 -3.817 -7.226 -2.418 43 HG1 THR 10 HG1 THR 10 -4.523 -5.701 -3.781 44 HG21 THR 10 3HG2 THR 10 -6.773 -7.799 -2.654 45 HG22 THR 10 1HG2 THR 10 -5.511 -8.975 -2.288 46 HG23 THR 10 2HG2 THR 10 -5.556 -8.191 -3.868 47 H LYS 11 H LYS 11 -5.901 -4.304 -0.695 48 HA LYS 11 HA LYS 11 -8.737 -5.055 -0.429 49 HB2 LYS 11 1HB LYS 11 -7.468 -4.082 1.654 50 HB3 LYS 11 2HB LYS 11 -7.680 -2.547 0.821 51 HG2 LYS 11 1HG LYS 11 -9.483 -2.755 2.327 52 HG3 LYS 11 2HG LYS 11 -10.139 -3.067 0.718 53 HD2 LYS 11 1HD LYS 11 -9.548 -5.568 1.371 54 HD3 LYS 11 2HD LYS 11 -9.729 -4.925 3.004 55 HE2 LYS 11 1HE LYS 11 -11.967 -4.239 2.567 56 HE3 LYS 11 2HE LYS 11 -11.795 -4.562 0.843 57 HZ1 LYS 11 3HZ LYS 11 -12.525 -6.339 2.941 58 HZ2 LYS 11 1HZ LYS 11 -11.196 -6.936 2.081 59 HZ3 LYS 11 2HZ LYS 11 -12.629 -6.558 1.267 60 H SER 12 H SER 12 -10.254 -3.392 -1.160 61 HA SER 12 HA SER 12 -10.046 -2.614 -3.709 62 HB2 SER 12 1HB SER 12 -11.318 -0.931 -1.536 63 HB3 SER 12 2HB SER 12 -11.667 -0.812 -3.261 64 HG SER 12 HG SER 12 -12.733 -2.466 -1.466 65 H HIS 13 H HIS 13 -9.084 -0.512 -0.997 66 HA HIS 13 HA HIS 13 -7.600 1.170 -2.887 67 HB2 HIS 13 1HB HIS 13 -8.000 1.806 0.023 68 HB3 HIS 13 2HB HIS 13 -7.711 2.910 -1.317 69 HD1 HIS 13 HD1 HIS 13 -9.818 2.927 -3.128 70 HD2 HIS 13 HD2 HIS 13 -10.595 1.698 0.764 71 HE1 HIS 13 HE1 HIS 13 -12.306 3.144 -2.839 72 H GLN 14 H GLN 14 -5.890 -0.379 -3.146 73 HA GLN 14 HA GLN 14 -4.241 -0.937 -0.811 74 HB2 GLN 14 1HB GLN 14 -4.643 -2.770 -2.356 75 HB3 GLN 14 2HB GLN 14 -3.995 -1.824 -3.690 76 HG2 GLN 14 1HG GLN 14 -1.815 -1.760 -2.438 77 HG3 GLN 14 2HG GLN 14 -2.509 -2.946 -1.334 78 HE21 GLN 14 1HE2 GLN 14 -0.210 -3.328 -2.939 79 HE22 GLN 14 2HE2 GLN 14 -0.549 -4.606 -4.051 80 H CYS 15 H CYS 15 -2.155 -0.211 -0.525 81 HA CYS 15 HA CYS 15 -1.525 2.309 -1.730 82 HB2 CYS 15 1HB CYS 15 -1.030 1.600 0.671 83 HB3 CYS 15 2HB CYS 15 0.306 0.663 0.012 84 H HIS 16 H HIS 16 0.562 2.791 -2.742 85 HA HIS 16 HA HIS 16 1.441 0.569 -4.464 86 HB2 HIS 16 1HB HIS 16 0.313 2.544 -5.567 87 HB3 HIS 16 2HB HIS 16 1.692 3.519 -5.067 88 HD1 HIS 16 HD1 HIS 16 3.808 3.344 -6.446 89 HD2 HIS 16 HD2 HIS 16 0.908 0.584 -7.557 90 HE1 HIS 16 HE1 HIS 16 4.635 2.327 -8.592 91 H GLU 17 H GLU 17 2.412 2.885 -2.126 92 HA GLU 17 HA GLU 17 5.202 2.898 -2.770 93 HB2 GLU 17 1HB GLU 17 3.990 3.593 -0.099 94 HB3 GLU 17 2HB GLU 17 5.501 4.173 -0.785 95 HG2 GLU 17 1HG GLU 17 2.756 4.812 -1.839 96 HG3 GLU 17 2HG GLU 17 3.735 5.870 -0.825 97 H CYS 18 H CYS 18 3.168 1.179 -0.442 98 HA CYS 18 HA CYS 18 5.443 -0.615 0.101 99 HB2 CYS 18 1HB CYS 18 4.468 -1.021 2.325 100 HB3 CYS 18 2HB CYS 18 4.859 0.680 2.090 101 H GLY 19 H GLY 19 1.942 -0.365 -0.320 102 HA2 GLY 19 1HA GLY 19 0.763 -1.958 -1.673 103 HA3 GLY 19 2HA GLY 19 1.941 -3.174 -1.200 104 H ARG 20 H ARG 20 0.370 -0.945 1.017 105 HA ARG 20 HA ARG 20 -0.562 -3.165 2.608 106 HB2 ARG 20 1HB ARG 20 -0.399 -0.210 2.937 107 HB3 ARG 20 2HB ARG 20 -1.587 -1.074 3.904 108 HG2 ARG 20 1HG ARG 20 0.374 -2.603 4.562 109 HG3 ARG 20 2HG ARG 20 1.395 -1.305 3.939 110 HD2 ARG 20 1HD ARG 20 0.568 0.237 5.526 111 HD3 ARG 20 2HD ARG 20 -0.769 -0.823 5.968 112 HE ARG 20 HE ARG 20 0.632 -1.948 7.392 113 HH11 ARG 20 1HH1 ARG 20 2.518 0.056 5.259 114 HH12 ARG 20 2HH1 ARG 20 4.002 -0.206 6.114 115 HH21 ARG 20 1HH2 ARG 20 2.580 -2.300 8.525 116 HH22 ARG 20 2HH2 ARG 20 4.037 -1.547 7.971 117 H GLY 21 H GLY 21 -2.831 -3.129 3.485 118 HA2 GLY 21 1HA GLY 21 -4.724 -2.386 1.338 119 HA3 GLY 21 2HA GLY 21 -4.851 -3.887 2.243 120 H PHE 22 H PHE 22 -6.306 -1.055 1.900 121 HA PHE 22 HA PHE 22 -7.091 -0.932 4.736 122 HB2 PHE 22 1HB PHE 22 -6.909 1.416 2.837 123 HB3 PHE 22 2HB PHE 22 -7.392 1.480 4.528 124 HD1 PHE 22 HD2 PHE 22 -4.594 1.109 2.208 125 HD2 PHE 22 HD1 PHE 22 -5.761 1.296 6.297 126 HE1 PHE 22 HE2 PHE 22 -2.246 1.451 2.859 127 HE2 PHE 22 HE1 PHE 22 -3.414 1.639 6.955 128 HZ PHE 22 HZ PHE 22 -1.653 1.716 5.235 129 H THR 23 H THR 23 -9.230 -0.950 5.161 130 HA THR 23 HA THR 23 -11.046 -1.761 3.159 131 HB THR 23 HB THR 23 -12.800 -1.276 4.960 132 HG1 THR 23 HG1 THR 23 -12.126 -0.512 6.854 133 HG21 THR 23 3HG2 THR 23 -11.975 -3.507 4.648 134 HG22 THR 23 1HG2 THR 23 -12.005 -3.178 6.380 135 HG23 THR 23 2HG2 THR 23 -10.478 -3.127 5.498 136 H LEU 24 H LEU 24 -10.964 1.262 5.058 137 HA LEU 24 HA LEU 24 -12.810 2.523 3.220 138 HB2 LEU 24 1HB LEU 24 -11.402 3.478 5.701 139 HB3 LEU 24 2HB LEU 24 -12.440 4.515 4.725 140 HG LEU 24 HG LEU 24 -14.215 2.637 5.161 141 HD11 LEU 24 1HD1 LEU 24 -13.262 2.241 7.819 142 HD12 LEU 24 2HD1 LEU 24 -12.038 1.684 6.679 143 HD13 LEU 24 3HD1 LEU 24 -13.677 1.039 6.597 144 HD21 LEU 24 3HD2 LEU 24 -14.614 4.840 5.901 145 HD22 LEU 24 1HD2 LEU 24 -13.321 4.756 7.098 146 HD23 LEU 24 2HD2 LEU 24 -14.797 3.818 7.328 147 H LYS 25 H LYS 25 -12.363 4.385 1.988 148 HA LYS 25 HA LYS 25 -9.814 4.385 0.730 149 HB2 LYS 25 1HB LYS 25 -11.892 4.960 -0.462 150 HB3 LYS 25 2HB LYS 25 -12.059 6.402 0.531 151 HG2 LYS 25 1HG LYS 25 -11.151 7.204 -1.443 152 HG3 LYS 25 2HG LYS 25 -9.747 7.049 -0.385 153 HD2 LYS 25 1HD LYS 25 -9.173 4.927 -1.420 154 HD3 LYS 25 2HD LYS 25 -10.615 5.009 -2.434 155 HE2 LYS 25 1HE LYS 25 -9.761 6.742 -3.723 156 HE3 LYS 25 2HE LYS 25 -8.597 7.218 -2.489 157 HZ1 LYS 25 3HZ LYS 25 -7.817 4.712 -3.056 158 HZ2 LYS 25 1HZ LYS 25 -7.159 6.101 -3.764 159 HZ3 LYS 25 2HZ LYS 25 -8.365 5.231 -4.570 160 H SER 26 H SER 26 -11.286 6.291 3.260 161 HA SER 26 HA SER 26 -9.391 8.414 3.225 162 HB2 SER 26 1HB SER 26 -10.311 8.871 5.545 163 HB3 SER 26 2HB SER 26 -11.506 8.846 4.248 164 HG SER 26 HG SER 26 -11.014 6.429 5.517 165 H HIS 27 H HIS 27 -9.409 5.226 4.546 166 HA HIS 27 HA HIS 27 -7.466 5.602 6.578 167 HB2 HIS 27 1HB HIS 27 -8.496 3.194 5.099 168 HB3 HIS 27 2HB HIS 27 -7.164 3.054 6.242 169 HD1 HIS 27 HD1 HIS 27 -9.995 1.729 6.628 170 HD2 HIS 27 HD2 HIS 27 -8.720 5.280 8.368 171 HE1 HIS 27 HE1 HIS 27 -11.422 2.023 8.677 172 H LEU 28 H LEU 28 -7.186 4.168 3.323 173 HA LEU 28 HA LEU 28 -4.436 3.808 3.304 174 HB2 LEU 28 1HB LEU 28 -5.739 2.820 1.592 175 HB3 LEU 28 2HB LEU 28 -6.384 4.380 1.087 176 HG LEU 28 HG LEU 28 -4.009 4.961 0.381 177 HD11 LEU 28 1HD1 LEU 28 -2.423 3.262 0.092 178 HD12 LEU 28 2HD1 LEU 28 -3.604 1.987 0.388 179 HD13 LEU 28 3HD1 LEU 28 -3.059 3.009 1.718 180 HD21 LEU 28 3HD2 LEU 28 -4.222 3.486 -1.700 181 HD22 LEU 28 1HD2 LEU 28 -5.555 4.581 -1.332 182 HD23 LEU 28 2HD2 LEU 28 -5.694 2.864 -0.951 183 H ASN 29 H ASN 29 -6.328 6.640 2.313 184 HA ASN 29 HA ASN 29 -4.274 8.216 1.313 185 HB2 ASN 29 1HB ASN 29 -6.687 8.773 1.159 186 HB3 ASN 29 2HB ASN 29 -6.684 9.167 2.876 187 HD21 ASN 29 1HD2 ASN 29 -7.326 11.282 2.431 188 HD22 ASN 29 2HD2 ASN 29 -6.227 12.452 1.792 189 H GLN 30 H GLN 30 -5.626 8.341 4.614 190 HA GLN 30 HA GLN 30 -3.743 10.098 5.678 191 HB2 GLN 30 1HB GLN 30 -5.739 9.669 6.908 192 HB3 GLN 30 2HB GLN 30 -5.410 7.943 6.970 193 HG2 GLN 30 1HG GLN 30 -4.951 8.820 9.116 194 HG3 GLN 30 2HG GLN 30 -3.399 8.464 8.360 195 HE21 GLN 30 1HE2 GLN 30 -2.306 10.302 7.308 196 HE22 GLN 30 2HE2 GLN 30 -2.440 11.860 8.044 197 H HIS 31 H HIS 31 -3.407 6.828 4.765 198 HA HIS 31 HA HIS 31 -1.147 6.304 6.505 199 HB2 HIS 31 1HB HIS 31 -2.269 4.324 6.174 200 HB3 HIS 31 2HB HIS 31 -2.726 4.733 4.523 201 HD1 HIS 31 HD1 HIS 31 0.225 3.470 6.512 202 HD2 HIS 31 HD2 HIS 31 -1.066 3.743 2.573 203 HE1 HIS 31 HE1 HIS 31 1.869 2.121 5.171 204 H GLN 32 H GLN 32 -1.753 6.922 3.075 205 HA GLN 32 HA GLN 32 0.843 6.530 2.122 206 HB2 GLN 32 1HB GLN 32 -1.530 8.074 1.186 207 HB3 GLN 32 2HB GLN 32 0.018 8.383 0.411 208 HG2 GLN 32 1HG GLN 32 0.136 5.829 0.120 209 HG3 GLN 32 2HG GLN 32 -1.594 5.866 0.458 210 HE21 GLN 32 1HE2 GLN 32 -1.687 4.956 -1.729 211 HE22 GLN 32 2HE2 GLN 32 -1.714 6.042 -3.073 212 H ARG 33 H ARG 33 -0.378 8.945 4.173 213 HA ARG 33 HA ARG 33 1.238 11.138 3.476 214 HB2 ARG 33 1HB ARG 33 0.397 10.521 6.298 215 HB3 ARG 33 2HB ARG 33 0.604 12.092 5.536 216 HG2 ARG 33 1HG ARG 33 -1.634 10.130 5.207 217 HG3 ARG 33 2HG ARG 33 -1.704 11.819 5.713 218 HD2 ARG 33 1HD ARG 33 -0.854 10.918 2.967 219 HD3 ARG 33 2HD ARG 33 -2.503 11.383 3.380 220 HE ARG 33 HE ARG 33 -1.123 13.535 4.162 221 HH11 ARG 33 1HH1 ARG 33 -1.023 11.678 1.219 222 HH12 ARG 33 2HH1 ARG 33 -0.565 13.025 0.231 223 HH21 ARG 33 1HH2 ARG 33 -0.521 15.317 2.871 224 HH22 ARG 33 2HH2 ARG 33 -0.280 15.094 1.172 225 H ILE 34 H ILE 34 2.070 8.135 4.760 226 HA ILE 34 HA ILE 34 4.372 9.037 6.261 227 HB ILE 34 HB ILE 34 4.776 6.785 6.805 228 HG12 ILE 34 1HG1 ILE 34 2.975 6.041 4.490 229 HG13 ILE 34 2HG1 ILE 34 4.723 5.845 4.553 230 HG21 ILE 34 1HG2 ILE 34 2.152 5.987 6.963 231 HG22 ILE 34 2HG2 ILE 34 2.993 7.006 8.130 232 HG23 ILE 34 3HG2 ILE 34 2.027 7.743 6.852 233 HD11 ILE 34 3HD1 ILE 34 3.940 3.722 4.995 234 HD12 ILE 34 1HD1 ILE 34 4.248 4.364 6.608 235 HD13 ILE 34 2HD1 ILE 34 2.600 4.309 5.980 236 H HIS 35 H HIS 35 3.648 7.952 3.045 237 HA HIS 35 HA HIS 35 6.436 7.499 2.374 238 HB2 HIS 35 1HB HIS 35 4.025 7.513 0.549 239 HB3 HIS 35 2HB HIS 35 5.622 6.870 0.179 240 HD1 HIS 35 HD1 HIS 35 6.327 4.907 2.116 241 HD2 HIS 35 HD2 HIS 35 2.322 5.535 1.208 242 HE1 HIS 35 HE1 HIS 35 5.137 2.814 2.841 243 H THR 36 H THR 36 5.006 10.196 3.056 244 HA THR 36 HA THR 36 6.611 11.764 1.245 245 HB THR 36 HB THR 36 4.523 11.442 -0.061 246 HG1 THR 36 HG1 THR 36 5.033 13.365 -0.758 247 HG21 THR 36 3HG2 THR 36 2.960 13.269 1.616 248 HG22 THR 36 1HG2 THR 36 3.232 11.683 2.337 249 HG23 THR 36 2HG2 THR 36 2.460 11.813 0.756 250 H GLY 37 H GLY 37 7.286 13.611 2.191 251 HA2 GLY 37 1HA GLY 37 5.815 14.571 4.557 252 HA3 GLY 37 2HA GLY 37 7.545 14.278 4.654 253 H GLU 38 H GLU 38 8.227 16.338 5.031 254 HA GLU 38 HA GLU 38 7.684 18.291 2.891 255 HB2 GLU 38 1HB GLU 38 8.217 18.931 5.796 256 HB3 GLU 38 2HB GLU 38 7.818 20.076 4.523 257 HG2 GLU 38 1HG GLU 38 5.906 17.874 5.069 258 HG3 GLU 38 2HG GLU 38 6.012 19.197 6.229 259 H LYS 39 H LYS 39 9.923 16.262 3.712 260 HA LYS 39 HA LYS 39 12.140 18.161 3.307 261 HB2 LYS 39 1HB LYS 39 11.901 16.837 5.579 262 HB3 LYS 39 2HB LYS 39 12.602 15.526 4.640 263 HG2 LYS 39 1HG LYS 39 13.904 18.214 4.672 264 HG3 LYS 39 2HG LYS 39 14.147 17.084 6.005 265 HD2 LYS 39 1HD LYS 39 14.527 16.157 3.190 266 HD3 LYS 39 2HD LYS 39 15.796 17.097 3.979 267 HE2 LYS 39 1HE LYS 39 15.469 15.379 5.915 268 HE3 LYS 39 2HE LYS 39 14.739 14.384 4.656 269 HZ1 LYS 39 3HZ LYS 39 17.112 15.393 3.624 270 HZ2 LYS 39 1HZ LYS 39 16.768 13.792 4.048 271 HZ3 LYS 39 2HZ LYS 39 17.469 14.834 5.181 272 HA PRO 40 HA PRO 40 12.815 15.866 -0.416 273 HB2 PRO 40 1HB PRO 40 15.245 16.911 -1.026 274 HB3 PRO 40 2HB PRO 40 13.734 17.801 -1.248 275 HG2 PRO 40 1HG PRO 40 15.722 17.972 0.983 276 HG3 PRO 40 2HG PRO 40 14.875 19.280 0.137 277 HD2 PRO 40 1HD PRO 40 14.095 18.371 2.565 278 HD3 PRO 40 2HD PRO 40 12.945 18.994 1.365 279 H SER 41 H SER 41 13.680 13.923 -0.858 280 HA SER 41 HA SER 41 15.680 12.864 1.006 281 HB2 SER 41 1HB SER 41 13.601 11.577 0.811 282 HB3 SER 41 2HB SER 41 13.852 11.416 -0.927 283 HG SER 41 HG SER 41 14.743 9.829 0.962 284 H GLY 42 H GLY 42 14.992 13.201 -2.450 285 HA2 GLY 42 1HA GLY 42 17.393 13.816 -3.437 286 HA3 GLY 42 2HA GLY 42 17.590 12.093 -3.155 287 HA PRO 43 HA PRO 43 15.897 11.288 -7.118 288 HB2 PRO 43 1HB PRO 43 14.826 8.826 -6.714 289 HB3 PRO 43 2HB PRO 43 16.567 9.111 -6.821 290 HG2 PRO 43 1HG PRO 43 14.848 8.775 -4.393 291 HG3 PRO 43 2HG PRO 43 16.450 8.094 -4.733 292 HD2 PRO 43 1HD PRO 43 16.094 10.266 -3.154 293 HD3 PRO 43 2HD PRO 43 17.538 10.045 -4.163 294 H SER 44 H SER 44 13.811 10.474 -8.177 295 HA SER 44 HA SER 44 11.648 11.054 -8.651 296 HB2 SER 44 1HB SER 44 10.013 10.157 -7.066 297 HB3 SER 44 2HB SER 44 11.358 9.033 -7.259 298 HG SER 44 HG SER 44 11.368 10.947 -5.191 299 H SER 45 H SER 45 13.086 13.286 -7.921 300 HA SER 45 HA SER 45 12.907 15.425 -7.157 301 HB2 SER 45 1HB SER 45 10.779 15.021 -8.640 302 HB3 SER 45 2HB SER 45 9.924 15.123 -7.101 303 HG SER 45 HG SER 45 11.319 17.155 -6.899 304 H GLY 46 H GLY 46 13.248 13.485 -5.136 305 HA2 GLY 46 1HA GLY 46 12.964 13.122 -2.874 306 HA3 GLY 46 2HA GLY 46 12.951 14.879 -2.819 Start of MODEL 19 1 H1 GLY 1 H GLY 1 14.583 -9.654 -2.468 2 HA2 GLY 1 1HA GLY 1 13.398 -11.787 -2.642 3 HA3 GLY 1 2HA GLY 1 12.461 -10.687 -1.641 4 H SER 2 H SER 2 12.200 -12.843 -4.063 5 HA SER 2 HA SER 2 10.584 -11.627 -5.990 6 HB2 SER 2 1HB SER 2 9.899 -13.853 -6.617 7 HB3 SER 2 2HB SER 2 11.599 -13.918 -6.151 8 HG SER 2 HG SER 2 10.731 -15.569 -5.057 9 H SER 3 H SER 3 9.716 -13.228 -2.949 10 HA SER 3 HA SER 3 6.933 -13.072 -3.223 11 HB2 SER 3 1HB SER 3 8.498 -12.939 -0.636 12 HB3 SER 3 2HB SER 3 6.827 -13.465 -0.836 13 HG SER 3 HG SER 3 7.943 -15.323 -0.819 14 H GLY 4 H GLY 4 5.486 -11.702 -1.836 15 HA2 GLY 4 1HA GLY 4 6.423 -9.118 -1.016 16 HA3 GLY 4 2HA GLY 4 5.555 -9.058 -2.543 17 H SER 5 H SER 5 3.472 -8.607 -2.378 18 HA SER 5 HA SER 5 2.149 -8.921 0.202 19 HB2 SER 5 1HB SER 5 0.457 -7.441 -0.651 20 HB3 SER 5 2HB SER 5 2.025 -6.765 -1.095 21 HG SER 5 HG SER 5 0.050 -7.902 -2.700 22 H SER 6 H SER 6 -0.316 -9.457 -0.058 23 HA SER 6 HA SER 6 -0.418 -12.130 -1.145 24 HB2 SER 6 1HB SER 6 -1.455 -11.245 1.085 25 HB3 SER 6 2HB SER 6 -2.787 -10.728 0.052 26 HG SER 6 HG SER 6 -2.705 -13.008 -0.735 27 H GLY 7 H GLY 7 -0.325 -11.793 -3.388 28 HA2 GLY 7 1HA GLY 7 -1.249 -11.573 -5.479 29 HA3 GLY 7 2HA GLY 7 -2.816 -11.565 -4.684 30 H SER 8 H SER 8 -3.625 -10.003 -6.111 31 HA SER 8 HA SER 8 -2.464 -7.314 -5.790 32 HB2 SER 8 1HB SER 8 -2.527 -8.371 -8.128 33 HB3 SER 8 2HB SER 8 -4.274 -8.145 -8.055 34 HG SER 8 HG SER 8 -3.473 -6.329 -8.997 35 H SER 9 H SER 9 -4.113 -5.531 -6.034 36 HA SER 9 HA SER 9 -5.786 -4.460 -4.867 37 HB2 SER 9 1HB SER 9 -8.037 -5.166 -5.655 38 HB3 SER 9 2HB SER 9 -6.874 -5.013 -6.971 39 HG SER 9 HG SER 9 -7.344 -7.000 -7.424 40 H THR 10 H THR 10 -4.506 -6.259 -3.177 41 HA THR 10 HA THR 10 -5.787 -8.201 -1.843 42 HB THR 10 HB THR 10 -4.460 -5.880 -0.430 43 HG1 THR 10 HG1 THR 10 -2.561 -6.872 -0.867 44 HG21 THR 10 3HG2 THR 10 -4.073 -7.363 1.374 45 HG22 THR 10 1HG2 THR 10 -4.582 -8.764 0.432 46 HG23 THR 10 2HG2 THR 10 -5.771 -7.566 0.945 47 H LYS 11 H LYS 11 -6.356 -4.736 -1.236 48 HA LYS 11 HA LYS 11 -9.017 -5.451 -0.202 49 HB2 LYS 11 1HB LYS 11 -7.169 -4.696 1.507 50 HB3 LYS 11 2HB LYS 11 -7.542 -3.089 0.897 51 HG2 LYS 11 1HG LYS 11 -9.802 -3.252 1.618 52 HG3 LYS 11 2HG LYS 11 -9.619 -4.966 1.996 53 HD2 LYS 11 1HD LYS 11 -7.882 -2.936 3.344 54 HD3 LYS 11 2HD LYS 11 -9.531 -3.206 3.911 55 HE2 LYS 11 1HE LYS 11 -9.032 -5.589 4.199 56 HE3 LYS 11 2HE LYS 11 -7.383 -5.308 3.643 57 HZ1 LYS 11 3HZ LYS 11 -8.196 -3.603 5.819 58 HZ2 LYS 11 1HZ LYS 11 -6.777 -4.502 5.620 59 HZ3 LYS 11 2HZ LYS 11 -8.173 -5.247 6.216 60 H SER 12 H SER 12 -10.531 -3.555 -0.208 61 HA SER 12 HA SER 12 -11.150 -2.615 -2.624 62 HB2 SER 12 1HB SER 12 -11.880 -0.413 -1.294 63 HB3 SER 12 2HB SER 12 -12.721 -1.949 -1.094 64 HG SER 12 HG SER 12 -10.840 -0.720 0.606 65 H HIS 13 H HIS 13 -8.928 -0.924 -0.421 66 HA HIS 13 HA HIS 13 -7.763 0.414 -2.767 67 HB2 HIS 13 1HB HIS 13 -8.017 1.769 -0.087 68 HB3 HIS 13 2HB HIS 13 -7.615 2.493 -1.641 69 HD1 HIS 13 HD1 HIS 13 -9.659 2.538 -3.418 70 HD2 HIS 13 HD2 HIS 13 -10.660 1.868 0.558 71 HE1 HIS 13 HE1 HIS 13 -12.124 3.011 -3.256 72 H GLN 14 H GLN 14 -5.748 -0.278 -2.989 73 HA GLN 14 HA GLN 14 -4.196 -0.907 -0.568 74 HB2 GLN 14 1HB GLN 14 -4.527 -2.822 -2.053 75 HB3 GLN 14 2HB GLN 14 -3.843 -1.916 -3.396 76 HG2 GLN 14 1HG GLN 14 -1.797 -1.714 -1.726 77 HG3 GLN 14 2HG GLN 14 -2.502 -3.198 -1.087 78 HE21 GLN 14 1HE2 GLN 14 -0.159 -3.660 -1.953 79 HE22 GLN 14 2HE2 GLN 14 -0.114 -4.352 -3.536 80 H CYS 15 H CYS 15 -2.091 -0.150 -0.354 81 HA CYS 15 HA CYS 15 -1.574 2.377 -1.585 82 HB2 CYS 15 1HB CYS 15 -0.954 1.772 0.774 83 HB3 CYS 15 2HB CYS 15 0.305 0.731 0.118 84 H HIS 16 H HIS 16 0.503 2.908 -2.640 85 HA HIS 16 HA HIS 16 1.327 0.734 -4.449 86 HB2 HIS 16 1HB HIS 16 1.233 3.723 -4.891 87 HB3 HIS 16 2HB HIS 16 1.985 2.592 -6.013 88 HD1 HIS 16 HD1 HIS 16 0.276 3.247 -7.854 89 HD2 HIS 16 HD2 HIS 16 -1.424 1.569 -4.454 90 HE1 HIS 16 HE1 HIS 16 -2.087 2.674 -8.496 91 H GLU 17 H GLU 17 2.373 3.004 -2.094 92 HA GLU 17 HA GLU 17 5.140 3.028 -2.836 93 HB2 GLU 17 1HB GLU 17 4.037 3.688 -0.111 94 HB3 GLU 17 2HB GLU 17 5.507 4.292 -0.862 95 HG2 GLU 17 1HG GLU 17 2.716 4.907 -1.802 96 HG3 GLU 17 2HG GLU 17 3.699 5.959 -0.786 97 H CYS 18 H CYS 18 3.209 1.332 -0.395 98 HA CYS 18 HA CYS 18 5.502 -0.462 0.062 99 HB2 CYS 18 1HB CYS 18 4.555 -0.921 2.279 100 HB3 CYS 18 2HB CYS 18 4.875 0.797 2.069 101 H GLY 19 H GLY 19 2.012 -0.269 -0.414 102 HA2 GLY 19 1HA GLY 19 0.902 -1.883 -1.810 103 HA3 GLY 19 2HA GLY 19 2.067 -3.085 -1.274 104 H ARG 20 H ARG 20 0.625 -0.915 1.021 105 HA ARG 20 HA ARG 20 -0.476 -3.124 2.488 106 HB2 ARG 20 1HB ARG 20 -0.157 -0.200 2.924 107 HB3 ARG 20 2HB ARG 20 -1.424 -1.015 3.832 108 HG2 ARG 20 1HG ARG 20 0.470 -2.700 4.428 109 HG3 ARG 20 2HG ARG 20 1.532 -1.367 3.972 110 HD2 ARG 20 1HD ARG 20 0.653 0.039 5.649 111 HD3 ARG 20 2HD ARG 20 -0.727 -1.024 5.924 112 HE ARG 20 HE ARG 20 1.712 -2.365 6.471 113 HH11 ARG 20 1HH1 ARG 20 -0.486 0.005 7.763 114 HH12 ARG 20 2HH1 ARG 20 -0.062 -0.310 9.413 115 HH21 ARG 20 1HH2 ARG 20 2.278 -2.790 8.639 116 HH22 ARG 20 2HH2 ARG 20 1.511 -1.900 9.910 117 H GLY 21 H GLY 21 -2.777 -2.771 3.450 118 HA2 GLY 21 1HA GLY 21 -4.600 -1.931 1.285 119 HA3 GLY 21 2HA GLY 21 -4.812 -3.470 2.106 120 H PHE 22 H PHE 22 -6.560 -1.062 1.882 121 HA PHE 22 HA PHE 22 -7.199 -0.880 4.723 122 HB2 PHE 22 1HB PHE 22 -6.919 1.560 2.956 123 HB3 PHE 22 2HB PHE 22 -7.482 1.555 4.624 124 HD1 PHE 22 HD2 PHE 22 -4.568 1.080 2.436 125 HD2 PHE 22 HD1 PHE 22 -5.955 1.410 6.446 126 HE1 PHE 22 HE2 PHE 22 -2.249 1.342 3.213 127 HE2 PHE 22 HE1 PHE 22 -3.638 1.674 7.230 128 HZ PHE 22 HZ PHE 22 -1.781 1.639 5.612 129 H THR 23 H THR 23 -9.289 -1.253 5.018 130 HA THR 23 HA THR 23 -11.095 -1.792 2.986 131 HB THR 23 HB THR 23 -12.881 -1.483 4.756 132 HG1 THR 23 HG1 THR 23 -10.649 -0.452 6.075 133 HG21 THR 23 3HG2 THR 23 -12.281 -3.462 5.931 134 HG22 THR 23 1HG2 THR 23 -10.561 -3.174 5.675 135 HG23 THR 23 2HG2 THR 23 -11.593 -3.613 4.314 136 H LEU 24 H LEU 24 -10.932 1.141 5.008 137 HA LEU 24 HA LEU 24 -12.811 2.502 3.269 138 HB2 LEU 24 1HB LEU 24 -11.340 3.362 5.751 139 HB3 LEU 24 2HB LEU 24 -12.438 4.408 4.853 140 HG LEU 24 HG LEU 24 -14.183 2.544 5.284 141 HD11 LEU 24 1HD1 LEU 24 -13.135 0.753 6.209 142 HD12 LEU 24 2HD1 LEU 24 -13.551 1.619 7.688 143 HD13 LEU 24 3HD1 LEU 24 -11.921 1.740 7.025 144 HD21 LEU 24 3HD2 LEU 24 -14.504 3.510 7.662 145 HD22 LEU 24 1HD2 LEU 24 -14.600 4.597 6.276 146 HD23 LEU 24 2HD2 LEU 24 -13.132 4.539 7.252 147 H LYS 25 H LYS 25 -12.352 4.141 1.872 148 HA LYS 25 HA LYS 25 -9.781 4.259 0.725 149 HB2 LYS 25 1HB LYS 25 -11.831 4.760 -0.531 150 HB3 LYS 25 2HB LYS 25 -12.088 6.196 0.451 151 HG2 LYS 25 1HG LYS 25 -11.161 7.006 -1.523 152 HG3 LYS 25 2HG LYS 25 -9.804 6.965 -0.396 153 HD2 LYS 25 1HD LYS 25 -9.058 4.850 -1.350 154 HD3 LYS 25 2HD LYS 25 -10.439 4.844 -2.449 155 HE2 LYS 25 1HE LYS 25 -8.507 7.135 -2.409 156 HE3 LYS 25 2HE LYS 25 -8.152 5.669 -3.321 157 HZ1 LYS 25 3HZ LYS 25 -9.602 6.228 -4.898 158 HZ2 LYS 25 1HZ LYS 25 -9.589 7.781 -4.226 159 HZ3 LYS 25 2HZ LYS 25 -10.797 6.680 -3.789 160 H SER 26 H SER 26 -11.397 6.233 3.132 161 HA SER 26 HA SER 26 -9.609 8.409 3.128 162 HB2 SER 26 1HB SER 26 -10.544 8.941 5.335 163 HB3 SER 26 2HB SER 26 -11.823 8.497 4.205 164 HG SER 26 HG SER 26 -10.653 6.812 6.169 165 H HIS 27 H HIS 27 -9.601 5.338 4.859 166 HA HIS 27 HA HIS 27 -7.564 5.810 6.681 167 HB2 HIS 27 1HB HIS 27 -8.527 3.340 5.277 168 HB3 HIS 27 2HB HIS 27 -7.112 3.264 6.323 169 HD1 HIS 27 HD1 HIS 27 -9.985 1.914 6.817 170 HD2 HIS 27 HD2 HIS 27 -8.473 5.323 8.647 171 HE1 HIS 27 HE1 HIS 27 -11.239 2.124 8.986 172 H LEU 28 H LEU 28 -7.175 4.141 3.549 173 HA LEU 28 HA LEU 28 -4.440 4.006 3.467 174 HB2 LEU 28 1HB LEU 28 -5.668 2.908 1.784 175 HB3 LEU 28 2HB LEU 28 -6.454 4.401 1.275 176 HG LEU 28 HG LEU 28 -4.205 5.182 0.458 177 HD11 LEU 28 1HD1 LEU 28 -2.491 3.988 1.282 178 HD12 LEU 28 2HD1 LEU 28 -2.837 2.908 -0.068 179 HD13 LEU 28 3HD1 LEU 28 -3.477 2.548 1.535 180 HD21 LEU 28 3HD2 LEU 28 -4.966 4.540 -1.525 181 HD22 LEU 28 1HD2 LEU 28 -6.097 3.461 -0.709 182 HD23 LEU 28 2HD2 LEU 28 -4.511 2.867 -1.200 183 H ASN 29 H ASN 29 -6.367 6.596 1.941 184 HA ASN 29 HA ASN 29 -4.518 8.279 1.003 185 HB2 ASN 29 1HB ASN 29 -6.989 8.715 1.121 186 HB3 ASN 29 2HB ASN 29 -6.760 9.256 2.781 187 HD21 ASN 29 1HD2 ASN 29 -7.868 10.950 1.010 188 HD22 ASN 29 2HD2 ASN 29 -6.766 12.219 0.611 189 H GLN 30 H GLN 30 -5.537 8.358 4.422 190 HA GLN 30 HA GLN 30 -3.597 10.209 5.256 191 HB2 GLN 30 1HB GLN 30 -5.588 9.705 6.581 192 HB3 GLN 30 2HB GLN 30 -5.011 8.066 6.852 193 HG2 GLN 30 1HG GLN 30 -3.347 8.751 8.305 194 HG3 GLN 30 2HG GLN 30 -3.356 10.404 7.695 195 HE21 GLN 30 1HE2 GLN 30 -3.389 10.134 10.328 196 HE22 GLN 30 2HE2 GLN 30 -4.949 10.484 10.984 197 H HIS 31 H HIS 31 -3.552 6.695 5.041 198 HA HIS 31 HA HIS 31 -1.164 6.241 6.450 199 HB2 HIS 31 1HB HIS 31 -2.317 4.281 6.095 200 HB3 HIS 31 2HB HIS 31 -2.765 4.716 4.449 201 HD1 HIS 31 HD1 HIS 31 -0.060 3.095 6.440 202 HD2 HIS 31 HD2 HIS 31 -0.887 4.028 2.477 203 HE1 HIS 31 HE1 HIS 31 1.628 1.818 5.083 204 H GLN 32 H GLN 32 -1.764 6.775 2.992 205 HA GLN 32 HA GLN 32 0.751 6.381 1.967 206 HB2 GLN 32 1HB GLN 32 -1.398 8.352 1.227 207 HB3 GLN 32 2HB GLN 32 0.107 8.255 0.323 208 HG2 GLN 32 1HG GLN 32 -0.368 5.839 -0.066 209 HG3 GLN 32 2HG GLN 32 -1.947 6.088 0.677 210 HE21 GLN 32 1HE2 GLN 32 -2.353 5.182 -1.611 211 HE22 GLN 32 2HE2 GLN 32 -2.672 6.367 -2.827 212 H ARG 33 H ARG 33 -0.251 8.796 4.167 213 HA ARG 33 HA ARG 33 1.516 10.882 3.598 214 HB2 ARG 33 1HB ARG 33 0.446 9.950 6.268 215 HB3 ARG 33 2HB ARG 33 1.260 11.485 5.998 216 HG2 ARG 33 1HG ARG 33 -0.501 12.213 4.524 217 HG3 ARG 33 2HG ARG 33 -1.290 10.639 4.641 218 HD2 ARG 33 1HD ARG 33 -2.506 11.824 6.178 219 HD3 ARG 33 2HD ARG 33 -1.239 11.167 7.214 220 HE ARG 33 HE ARG 33 -0.403 13.291 7.501 221 HH11 ARG 33 1HH1 ARG 33 -2.768 13.289 4.945 222 HH12 ARG 33 2HH1 ARG 33 -2.842 15.017 4.836 223 HH21 ARG 33 1HH2 ARG 33 -0.493 15.567 7.366 224 HH22 ARG 33 2HH2 ARG 33 -1.547 16.311 6.213 225 H ILE 34 H ILE 34 2.013 7.837 5.249 226 HA ILE 34 HA ILE 34 4.470 8.413 6.486 227 HB ILE 34 HB ILE 34 4.769 6.074 6.760 228 HG12 ILE 34 1HG1 ILE 34 2.697 5.674 4.591 229 HG13 ILE 34 2HG1 ILE 34 4.430 5.436 4.397 230 HG21 ILE 34 1HG2 ILE 34 2.054 7.178 7.029 231 HG22 ILE 34 2HG2 ILE 34 2.181 5.423 7.145 232 HG23 ILE 34 3HG2 ILE 34 3.110 6.448 8.239 233 HD11 ILE 34 3HD1 ILE 34 2.484 3.817 5.993 234 HD12 ILE 34 1HD1 ILE 34 3.567 3.297 4.702 235 HD13 ILE 34 2HD1 ILE 34 4.222 3.730 6.281 236 H HIS 35 H HIS 35 3.706 8.256 3.229 237 HA HIS 35 HA HIS 35 6.492 7.642 2.492 238 HB2 HIS 35 1HB HIS 35 4.065 7.550 0.691 239 HB3 HIS 35 2HB HIS 35 5.692 6.998 0.306 240 HD1 HIS 35 HD1 HIS 35 6.515 5.012 2.136 241 HD2 HIS 35 HD2 HIS 35 2.458 5.505 1.390 242 HE1 HIS 35 HE1 HIS 35 5.434 2.855 2.844 243 H THR 36 H THR 36 3.901 9.958 2.281 244 HA THR 36 HA THR 36 4.828 11.619 0.251 245 HB THR 36 HB THR 36 3.577 13.441 1.369 246 HG1 THR 36 HG1 THR 36 4.133 12.248 3.552 247 HG21 THR 36 3HG2 THR 36 2.313 10.733 1.079 248 HG22 THR 36 1HG2 THR 36 2.228 12.116 -0.012 249 HG23 THR 36 2HG2 THR 36 1.358 12.148 1.522 250 H GLY 37 H GLY 37 6.563 12.876 0.048 251 HA2 GLY 37 1HA GLY 37 7.641 14.618 1.868 252 HA3 GLY 37 2HA GLY 37 8.463 13.098 2.184 253 H GLU 38 H GLU 38 10.387 14.343 1.578 254 HA GLU 38 HA GLU 38 11.112 13.814 -1.131 255 HB2 GLU 38 1HB GLU 38 9.918 15.895 -1.526 256 HB3 GLU 38 2HB GLU 38 10.847 16.698 -0.267 257 HG2 GLU 38 1HG GLU 38 11.865 17.412 -2.214 258 HG3 GLU 38 2HG GLU 38 12.902 16.089 -1.683 259 H LYS 39 H LYS 39 13.124 13.106 -0.978 260 HA LYS 39 HA LYS 39 14.743 13.155 1.224 261 HB2 LYS 39 1HB LYS 39 15.190 11.716 -0.683 262 HB3 LYS 39 2HB LYS 39 15.581 13.111 -1.681 263 HG2 LYS 39 1HG LYS 39 17.442 13.584 -0.013 264 HG3 LYS 39 2HG LYS 39 17.144 11.958 0.605 265 HD2 LYS 39 1HD LYS 39 17.416 11.179 -1.813 266 HD3 LYS 39 2HD LYS 39 18.088 12.780 -2.128 267 HE2 LYS 39 1HE LYS 39 19.977 11.518 -1.677 268 HE3 LYS 39 2HE LYS 39 19.631 12.261 -0.116 269 HZ1 LYS 39 3HZ LYS 39 18.350 10.138 0.369 270 HZ2 LYS 39 1HZ LYS 39 20.039 10.029 0.357 271 HZ3 LYS 39 2HZ LYS 39 19.146 9.472 -0.967 272 HA PRO 40 HA PRO 40 16.097 17.344 1.611 273 HB2 PRO 40 1HB PRO 40 18.126 16.905 3.361 274 HB3 PRO 40 2HB PRO 40 16.423 16.863 3.834 275 HG2 PRO 40 1HG PRO 40 18.272 14.593 3.207 276 HG3 PRO 40 2HG PRO 40 17.086 14.741 4.517 277 HD2 PRO 40 1HD PRO 40 16.594 13.328 2.261 278 HD3 PRO 40 2HD PRO 40 15.317 14.182 3.150 279 H SER 41 H SER 41 17.344 18.505 0.295 280 HA SER 41 HA SER 41 19.316 17.322 -1.362 281 HB2 SER 41 1HB SER 41 19.735 19.632 -2.143 282 HB3 SER 41 2HB SER 41 18.013 19.251 -2.110 283 HG SER 41 HG SER 41 18.859 21.339 -1.134 284 H GLY 42 H GLY 42 19.664 19.884 1.105 285 HA2 GLY 42 1HA GLY 42 22.350 20.163 1.235 286 HA3 GLY 42 2HA GLY 42 21.339 20.192 2.672 287 HA PRO 43 HA PRO 43 23.946 16.120 2.128 288 HB2 PRO 43 1HB PRO 43 26.537 16.879 2.417 289 HB3 PRO 43 2HB PRO 43 25.752 16.721 0.841 290 HG2 PRO 43 1HG PRO 43 26.258 19.183 2.467 291 HG3 PRO 43 2HG PRO 43 26.457 18.934 0.723 292 HD2 PRO 43 1HD PRO 43 24.302 20.188 1.779 293 HD3 PRO 43 2HD PRO 43 24.209 19.211 0.299 294 H SER 44 H SER 44 25.827 15.421 3.798 295 HA SER 44 HA SER 44 25.866 16.820 6.283 296 HB2 SER 44 1HB SER 44 23.526 15.616 6.057 297 HB3 SER 44 2HB SER 44 24.456 14.192 6.523 298 HG SER 44 HG SER 44 23.446 15.666 8.217 299 H SER 45 H SER 45 27.744 16.340 7.198 300 HA SER 45 HA SER 45 29.480 14.376 6.186 301 HB2 SER 45 1HB SER 45 30.876 14.909 8.202 302 HB3 SER 45 2HB SER 45 30.381 16.329 7.282 303 HG SER 45 HG SER 45 28.934 16.847 8.837 304 H GLY 46 H GLY 46 27.719 14.489 9.287 305 HA2 GLY 46 1HA GLY 46 27.126 12.820 10.749 306 HA3 GLY 46 2HA GLY 46 26.920 11.833 9.310 Start of MODEL 20 1 H1 GLY 1 H GLY 1 9.188 -10.434 3.425 2 HA2 GLY 1 1HA GLY 1 11.041 -12.070 2.185 3 HA3 GLY 1 2HA GLY 1 10.450 -12.984 3.565 4 H SER 2 H SER 2 9.399 -14.551 2.384 5 HA SER 2 HA SER 2 7.615 -13.963 0.249 6 HB2 SER 2 1HB SER 2 6.904 -16.362 0.551 7 HB3 SER 2 2HB SER 2 8.637 -16.136 0.316 8 HG SER 2 HG SER 2 8.386 -17.518 2.027 9 H SER 3 H SER 3 6.239 -12.352 1.143 10 HA SER 3 HA SER 3 3.823 -13.386 2.222 11 HB2 SER 3 1HB SER 3 5.517 -13.098 4.225 12 HB3 SER 3 2HB SER 3 5.067 -11.398 4.083 13 HG SER 3 HG SER 3 3.641 -12.321 5.496 14 H GLY 4 H GLY 4 2.173 -12.116 1.611 15 HA2 GLY 4 1HA GLY 4 2.848 -9.537 0.391 16 HA3 GLY 4 2HA GLY 4 1.374 -10.455 0.118 17 H SER 5 H SER 5 -0.196 -9.059 0.665 18 HA SER 5 HA SER 5 0.046 -7.559 3.168 19 HB2 SER 5 1HB SER 5 -0.713 -6.609 0.819 20 HB3 SER 5 2HB SER 5 -2.283 -7.238 1.319 21 HG SER 5 HG SER 5 -2.399 -5.774 2.867 22 H SER 6 H SER 6 -1.951 -7.363 4.509 23 HA SER 6 HA SER 6 -3.752 -9.646 4.406 24 HB2 SER 6 1HB SER 6 -1.831 -10.445 5.742 25 HB3 SER 6 2HB SER 6 -2.044 -9.085 6.843 26 HG SER 6 HG SER 6 -3.590 -10.137 7.790 27 H GLY 7 H GLY 7 -5.665 -9.365 5.609 28 HA2 GLY 7 1HA GLY 7 -6.014 -6.732 6.878 29 HA3 GLY 7 2HA GLY 7 -7.123 -7.237 5.612 30 H SER 8 H SER 8 -8.910 -7.157 6.989 31 HA SER 8 HA SER 8 -8.959 -9.236 9.077 32 HB2 SER 8 1HB SER 8 -10.276 -6.536 8.933 33 HB3 SER 8 2HB SER 8 -10.940 -7.808 9.959 34 HG SER 8 HG SER 8 -8.664 -6.292 10.272 35 H SER 9 H SER 9 -10.880 -7.608 6.582 36 HA SER 9 HA SER 9 -12.438 -10.085 6.284 37 HB2 SER 9 1HB SER 9 -13.525 -7.260 6.277 38 HB3 SER 9 2HB SER 9 -14.449 -8.686 5.805 39 HG SER 9 HG SER 9 -13.813 -9.480 7.998 40 H THR 10 H THR 10 -12.354 -6.917 4.659 41 HA THR 10 HA THR 10 -11.344 -8.193 2.232 42 HB THR 10 HB THR 10 -13.088 -6.958 0.874 43 HG1 THR 10 HG1 THR 10 -15.100 -6.776 2.355 44 HG21 THR 10 3HG2 THR 10 -13.125 -9.418 1.358 45 HG22 THR 10 1HG2 THR 10 -14.710 -8.711 1.053 46 HG23 THR 10 2HG2 THR 10 -14.211 -9.078 2.704 47 H LYS 11 H LYS 11 -10.905 -6.501 0.507 48 HA LYS 11 HA LYS 11 -10.265 -3.877 1.644 49 HB2 LYS 11 1HB LYS 11 -8.206 -5.081 1.888 50 HB3 LYS 11 2HB LYS 11 -8.319 -5.720 0.253 51 HG2 LYS 11 1HG LYS 11 -8.300 -3.145 -0.359 52 HG3 LYS 11 2HG LYS 11 -7.468 -3.041 1.194 53 HD2 LYS 11 1HD LYS 11 -5.750 -3.311 -0.378 54 HD3 LYS 11 2HD LYS 11 -5.972 -4.921 0.312 55 HE2 LYS 11 1HE LYS 11 -5.763 -5.131 -2.068 56 HE3 LYS 11 2HE LYS 11 -7.432 -5.482 -1.619 57 HZ1 LYS 11 3HZ LYS 11 -6.773 -2.729 -2.352 58 HZ2 LYS 11 1HZ LYS 11 -8.194 -3.608 -2.617 59 HZ3 LYS 11 2HZ LYS 11 -6.841 -3.873 -3.597 60 H SER 12 H SER 12 -10.322 -2.187 0.199 61 HA SER 12 HA SER 12 -11.157 -2.870 -2.545 62 HB2 SER 12 1HB SER 12 -12.009 -0.443 -0.949 63 HB3 SER 12 2HB SER 12 -12.586 -0.909 -2.549 64 HG SER 12 HG SER 12 -14.054 -1.983 -1.510 65 H HIS 13 H HIS 13 -9.311 -0.700 -0.494 66 HA HIS 13 HA HIS 13 -7.978 0.356 -2.901 67 HB2 HIS 13 1HB HIS 13 -7.969 1.786 -0.260 68 HB3 HIS 13 2HB HIS 13 -7.695 2.441 -1.871 69 HD1 HIS 13 HD1 HIS 13 -9.759 3.092 -3.253 70 HD2 HIS 13 HD2 HIS 13 -10.671 1.498 0.474 71 HE1 HIS 13 HE1 HIS 13 -12.204 3.564 -2.900 72 H GLN 14 H GLN 14 -5.821 0.130 -3.066 73 HA GLN 14 HA GLN 14 -4.361 -0.870 -0.712 74 HB2 GLN 14 1HB GLN 14 -4.693 -2.737 -2.197 75 HB3 GLN 14 2HB GLN 14 -4.142 -1.798 -3.577 76 HG2 GLN 14 1HG GLN 14 -1.920 -1.606 -2.356 77 HG3 GLN 14 2HG GLN 14 -2.529 -2.872 -1.291 78 HE21 GLN 14 1HE2 GLN 14 -0.286 -3.392 -2.631 79 HE22 GLN 14 2HE2 GLN 14 -0.569 -4.513 -3.915 80 H CYS 15 H CYS 15 -2.149 -0.306 -0.572 81 HA CYS 15 HA CYS 15 -1.561 2.274 -1.729 82 HB2 CYS 15 1HB CYS 15 -1.063 1.656 0.664 83 HB3 CYS 15 2HB CYS 15 0.205 0.595 0.059 84 H HIS 16 H HIS 16 0.588 2.721 -2.686 85 HA HIS 16 HA HIS 16 1.452 0.484 -4.399 86 HB2 HIS 16 1HB HIS 16 0.286 2.608 -5.400 87 HB3 HIS 16 2HB HIS 16 1.867 3.350 -5.170 88 HD1 HIS 16 HD1 HIS 16 2.262 3.563 -7.705 89 HD2 HIS 16 HD2 HIS 16 1.682 -0.342 -6.412 90 HE1 HIS 16 HE1 HIS 16 2.942 2.106 -9.639 91 H GLU 17 H GLU 17 2.388 2.802 -2.073 92 HA GLU 17 HA GLU 17 5.179 2.865 -2.742 93 HB2 GLU 17 1HB GLU 17 3.965 3.600 -0.083 94 HB3 GLU 17 2HB GLU 17 5.466 4.187 -0.786 95 HG2 GLU 17 1HG GLU 17 2.701 4.771 -1.823 96 HG3 GLU 17 2HG GLU 17 3.696 5.865 -0.864 97 H CYS 18 H CYS 18 3.157 1.135 -0.421 98 HA CYS 18 HA CYS 18 5.461 -0.605 0.173 99 HB2 CYS 18 1HB CYS 18 4.519 -0.975 2.405 100 HB3 CYS 18 2HB CYS 18 4.833 0.736 2.132 101 H GLY 19 H GLY 19 2.013 -0.383 -0.447 102 HA2 GLY 19 1HA GLY 19 0.890 -2.043 -1.749 103 HA3 GLY 19 2HA GLY 19 2.035 -3.236 -1.153 104 H ARG 20 H ARG 20 0.665 -1.003 1.098 105 HA ARG 20 HA ARG 20 -0.486 -3.124 2.625 106 HB2 ARG 20 1HB ARG 20 -0.201 -0.177 2.917 107 HB3 ARG 20 2HB ARG 20 -1.466 -0.963 3.852 108 HG2 ARG 20 1HG ARG 20 0.314 -2.545 4.694 109 HG3 ARG 20 2HG ARG 20 1.493 -1.454 3.963 110 HD2 ARG 20 1HD ARG 20 0.887 0.320 5.387 111 HD3 ARG 20 2HD ARG 20 -0.595 -0.489 5.895 112 HE ARG 20 HE ARG 20 2.011 -0.823 7.011 113 HH11 ARG 20 1HH1 ARG 20 -1.007 -2.441 6.388 114 HH12 ARG 20 2HH1 ARG 20 -0.821 -3.569 7.689 115 HH21 ARG 20 1HH2 ARG 20 2.268 -2.302 8.728 116 HH22 ARG 20 2HH2 ARG 20 1.041 -3.488 9.020 117 H GLY 21 H GLY 21 -2.766 -3.041 3.418 118 HA2 GLY 21 1HA GLY 21 -4.580 -2.220 1.233 119 HA3 GLY 21 2HA GLY 21 -4.777 -3.723 2.122 120 H PHE 22 H PHE 22 -6.280 -0.995 1.744 121 HA PHE 22 HA PHE 22 -7.110 -0.842 4.557 122 HB2 PHE 22 1HB PHE 22 -6.745 1.552 2.743 123 HB3 PHE 22 2HB PHE 22 -7.303 1.586 4.412 124 HD1 PHE 22 HD1 PHE 22 -5.744 1.061 6.248 125 HD2 PHE 22 HD2 PHE 22 -4.437 1.387 2.211 126 HE1 PHE 22 HE1 PHE 22 -3.419 1.285 7.022 127 HE2 PHE 22 HE2 PHE 22 -2.111 1.611 2.978 128 HZ PHE 22 HZ PHE 22 -1.599 1.559 5.386 129 H THR 23 H THR 23 -9.212 -1.190 4.777 130 HA THR 23 HA THR 23 -10.944 -1.609 2.606 131 HB THR 23 HB THR 23 -11.719 -1.024 5.471 132 HG1 THR 23 HG1 THR 23 -10.285 -2.806 5.306 133 HG21 THR 23 3HG2 THR 23 -13.460 -1.006 3.530 134 HG22 THR 23 1HG2 THR 23 -13.813 -1.901 5.008 135 HG23 THR 23 2HG2 THR 23 -13.251 -2.757 3.572 136 H LEU 24 H LEU 24 -10.762 1.099 4.913 137 HA LEU 24 HA LEU 24 -12.709 2.617 3.401 138 HB2 LEU 24 1HB LEU 24 -11.086 3.251 5.856 139 HB3 LEU 24 2HB LEU 24 -12.218 4.380 5.117 140 HG LEU 24 HG LEU 24 -13.964 2.505 5.486 141 HD11 LEU 24 1HD1 LEU 24 -13.102 0.620 6.310 142 HD12 LEU 24 2HD1 LEU 24 -13.014 1.479 7.847 143 HD13 LEU 24 3HD1 LEU 24 -11.602 1.412 6.793 144 HD21 LEU 24 3HD2 LEU 24 -14.401 4.369 6.724 145 HD22 LEU 24 1HD2 LEU 24 -12.792 4.405 7.445 146 HD23 LEU 24 2HD2 LEU 24 -13.992 3.251 8.027 147 H LYS 25 H LYS 25 -12.304 4.224 1.995 148 HA LYS 25 HA LYS 25 -9.825 4.469 0.744 149 HB2 LYS 25 1HB LYS 25 -11.897 5.108 -0.358 150 HB3 LYS 25 2HB LYS 25 -12.143 6.409 0.800 151 HG2 LYS 25 1HG LYS 25 -11.327 7.443 -1.136 152 HG3 LYS 25 2HG LYS 25 -9.951 7.372 -0.033 153 HD2 LYS 25 1HD LYS 25 -9.399 5.152 -1.236 154 HD3 LYS 25 2HD LYS 25 -10.490 5.742 -2.491 155 HE2 LYS 25 1HE LYS 25 -8.208 6.336 -3.034 156 HE3 LYS 25 2HE LYS 25 -9.137 7.790 -2.673 157 HZ1 LYS 25 3HZ LYS 25 -6.926 7.792 -1.642 158 HZ2 LYS 25 1HZ LYS 25 -7.338 6.412 -0.753 159 HZ3 LYS 25 2HZ LYS 25 -8.163 7.865 -0.490 160 H SER 26 H SER 26 -11.264 6.332 3.362 161 HA SER 26 HA SER 26 -9.421 8.443 3.429 162 HB2 SER 26 1HB SER 26 -11.034 7.199 5.668 163 HB3 SER 26 2HB SER 26 -10.156 8.723 5.800 164 HG SER 26 HG SER 26 -11.774 8.633 3.609 165 H HIS 27 H HIS 27 -9.412 5.301 5.066 166 HA HIS 27 HA HIS 27 -7.199 5.615 6.692 167 HB2 HIS 27 1HB HIS 27 -8.300 3.204 5.262 168 HB3 HIS 27 2HB HIS 27 -6.897 3.089 6.320 169 HD1 HIS 27 HD1 HIS 27 -9.710 1.723 6.838 170 HD2 HIS 27 HD2 HIS 27 -8.328 5.230 8.586 171 HE1 HIS 27 HE1 HIS 27 -11.003 1.960 8.982 172 H LEU 28 H LEU 28 -7.198 4.151 3.435 173 HA LEU 28 HA LEU 28 -4.475 3.861 3.120 174 HB2 LEU 28 1HB LEU 28 -5.847 2.881 1.499 175 HB3 LEU 28 2HB LEU 28 -6.681 4.397 1.163 176 HG LEU 28 HG LEU 28 -4.498 5.221 0.173 177 HD11 LEU 28 1HD1 LEU 28 -2.941 3.475 -0.585 178 HD12 LEU 28 2HD1 LEU 28 -3.838 2.285 0.356 179 HD13 LEU 28 3HD1 LEU 28 -3.001 3.605 1.173 180 HD21 LEU 28 3HD2 LEU 28 -5.198 4.575 -1.884 181 HD22 LEU 28 1HD2 LEU 28 -6.604 4.036 -0.966 182 HD23 LEU 28 2HD2 LEU 28 -5.353 2.879 -1.422 183 H ASN 29 H ASN 29 -6.473 6.688 2.327 184 HA ASN 29 HA ASN 29 -4.469 8.287 1.225 185 HB2 ASN 29 1HB ASN 29 -7.035 8.664 1.353 186 HB3 ASN 29 2HB ASN 29 -6.686 9.442 2.894 187 HD21 ASN 29 1HD2 ASN 29 -6.755 11.548 2.643 188 HD22 ASN 29 2HD2 ASN 29 -6.065 12.442 1.335 189 H GLN 30 H GLN 30 -5.702 8.299 4.572 190 HA GLN 30 HA GLN 30 -3.793 10.117 5.559 191 HB2 GLN 30 1HB GLN 30 -5.743 9.817 6.855 192 HB3 GLN 30 2HB GLN 30 -5.555 8.068 6.883 193 HG2 GLN 30 1HG GLN 30 -5.025 9.020 9.041 194 HG3 GLN 30 2HG GLN 30 -3.591 8.298 8.313 195 HE21 GLN 30 1HE2 GLN 30 -2.987 9.894 10.239 196 HE22 GLN 30 2HE2 GLN 30 -2.447 11.444 9.699 197 H HIS 31 H HIS 31 -3.424 6.951 4.524 198 HA HIS 31 HA HIS 31 -1.250 6.299 6.342 199 HB2 HIS 31 1HB HIS 31 -2.393 4.353 5.879 200 HB3 HIS 31 2HB HIS 31 -2.766 4.839 4.228 201 HD1 HIS 31 HD1 HIS 31 0.100 3.491 6.292 202 HD2 HIS 31 HD2 HIS 31 -1.056 3.869 2.320 203 HE1 HIS 31 HE1 HIS 31 1.783 2.167 4.974 204 H GLN 32 H GLN 32 -1.735 7.086 2.928 205 HA GLN 32 HA GLN 32 0.882 6.706 2.037 206 HB2 GLN 32 1HB GLN 32 -1.435 8.341 1.113 207 HB3 GLN 32 2HB GLN 32 0.141 8.658 0.400 208 HG2 GLN 32 1HG GLN 32 0.307 6.320 -0.282 209 HG3 GLN 32 2HG GLN 32 -1.272 6.001 0.434 210 HE21 GLN 32 1HE2 GLN 32 -2.488 5.537 -1.287 211 HE22 GLN 32 2HE2 GLN 32 -2.725 6.579 -2.644 212 H ARG 33 H ARG 33 -0.288 8.938 4.262 213 HA ARG 33 HA ARG 33 1.311 11.193 3.720 214 HB2 ARG 33 1HB ARG 33 0.439 10.298 6.465 215 HB3 ARG 33 2HB ARG 33 0.757 11.937 5.916 216 HG2 ARG 33 1HG ARG 33 -1.602 10.189 5.381 217 HG3 ARG 33 2HG ARG 33 -1.548 11.852 5.970 218 HD2 ARG 33 1HD ARG 33 -0.753 11.003 3.189 219 HD3 ARG 33 2HD ARG 33 -2.345 11.626 3.620 220 HE ARG 33 HE ARG 33 0.043 13.142 3.221 221 HH11 ARG 33 1HH1 ARG 33 -2.969 13.039 4.963 222 HH12 ARG 33 2HH1 ARG 33 -3.058 14.757 5.170 223 HH21 ARG 33 1HH2 ARG 33 -0.063 15.405 3.487 224 HH22 ARG 33 2HH2 ARG 33 -1.405 16.102 4.330 225 H ILE 34 H ILE 34 2.088 8.098 4.936 226 HA ILE 34 HA ILE 34 4.455 8.909 6.370 227 HB ILE 34 HB ILE 34 4.790 6.665 6.900 228 HG12 ILE 34 1HG1 ILE 34 3.184 6.024 4.425 229 HG13 ILE 34 2HG1 ILE 34 4.885 5.681 4.719 230 HG21 ILE 34 1HG2 ILE 34 2.164 7.720 7.057 231 HG22 ILE 34 2HG2 ILE 34 2.036 5.989 6.746 232 HG23 ILE 34 3HG2 ILE 34 2.952 6.569 8.137 233 HD11 ILE 34 3HD1 ILE 34 3.973 4.244 6.681 234 HD12 ILE 34 1HD1 ILE 34 2.464 4.300 5.770 235 HD13 ILE 34 2HD1 ILE 34 3.917 3.625 5.031 236 H HIS 35 H HIS 35 3.638 7.884 3.150 237 HA HIS 35 HA HIS 35 6.426 7.480 2.415 238 HB2 HIS 35 1HB HIS 35 3.992 7.381 0.626 239 HB3 HIS 35 2HB HIS 35 5.595 6.737 0.281 240 HD1 HIS 35 HD1 HIS 35 6.310 4.871 2.322 241 HD2 HIS 35 HD2 HIS 35 2.310 5.404 1.332 242 HE1 HIS 35 HE1 HIS 35 5.137 2.795 3.121 243 H THR 36 H THR 36 3.897 9.854 2.113 244 HA THR 36 HA THR 36 5.057 11.391 0.031 245 HB THR 36 HB THR 36 2.640 11.480 0.986 246 HG1 THR 36 HG1 THR 36 2.650 13.025 -0.449 247 HG21 THR 36 3HG2 THR 36 3.476 12.073 3.297 248 HG22 THR 36 1HG2 THR 36 2.202 13.111 2.659 249 HG23 THR 36 2HG2 THR 36 3.877 13.665 2.654 250 H GLY 37 H GLY 37 5.635 11.173 3.444 251 HA2 GLY 37 1HA GLY 37 6.758 13.664 3.984 252 HA3 GLY 37 2HA GLY 37 7.202 12.168 4.793 253 H GLU 38 H GLU 38 8.247 10.795 2.549 254 HA GLU 38 HA GLU 38 10.819 12.138 2.366 255 HB2 GLU 38 1HB GLU 38 9.896 9.377 1.564 256 HB3 GLU 38 2HB GLU 38 11.525 9.974 1.275 257 HG2 GLU 38 1HG GLU 38 11.841 10.277 3.678 258 HG3 GLU 38 2HG GLU 38 10.210 9.676 3.966 259 H LYS 39 H LYS 39 11.965 11.668 0.129 260 HA LYS 39 HA LYS 39 10.282 12.966 -1.881 261 HB2 LYS 39 1HB LYS 39 12.646 13.764 -1.144 262 HB3 LYS 39 2HB LYS 39 13.228 12.469 -2.182 263 HG2 LYS 39 1HG LYS 39 11.408 14.690 -3.087 264 HG3 LYS 39 2HG LYS 39 13.162 14.681 -3.286 265 HD2 LYS 39 1HD LYS 39 12.647 12.324 -4.389 266 HD3 LYS 39 2HD LYS 39 11.077 13.080 -4.673 267 HE2 LYS 39 1HE LYS 39 12.299 13.588 -6.594 268 HE3 LYS 39 2HE LYS 39 12.421 15.051 -5.618 269 HZ1 LYS 39 3HZ LYS 39 14.494 13.463 -6.619 270 HZ2 LYS 39 1HZ LYS 39 14.538 13.354 -4.931 271 HZ3 LYS 39 2HZ LYS 39 14.611 14.867 -5.684 272 HA PRO 40 HA PRO 40 9.961 8.830 -3.665 273 HB2 PRO 40 1HB PRO 40 7.930 9.480 -5.345 274 HB3 PRO 40 2HB PRO 40 7.680 9.108 -3.635 275 HG2 PRO 40 1HG PRO 40 7.856 11.773 -4.988 276 HG3 PRO 40 2HG PRO 40 6.729 11.228 -3.732 277 HD2 PRO 40 1HD PRO 40 8.894 12.758 -3.182 278 HD3 PRO 40 2HD PRO 40 8.258 11.556 -2.040 279 H SER 41 H SER 41 11.816 8.654 -4.866 280 HA SER 41 HA SER 41 11.753 9.897 -7.535 281 HB2 SER 41 1HB SER 41 13.517 10.723 -5.736 282 HB3 SER 41 2HB SER 41 14.379 9.274 -6.252 283 HG SER 41 HG SER 41 14.018 11.645 -7.554 284 H GLY 42 H GLY 42 10.857 8.022 -8.442 285 HA2 GLY 42 1HA GLY 42 12.720 5.730 -8.542 286 HA3 GLY 42 2HA GLY 42 10.976 5.520 -8.481 287 HA PRO 43 HA PRO 43 12.638 5.789 -12.921 288 HB2 PRO 43 1HB PRO 43 12.319 3.179 -13.595 289 HB3 PRO 43 2HB PRO 43 13.816 3.816 -12.906 290 HG2 PRO 43 1HG PRO 43 11.587 2.343 -11.556 291 HG3 PRO 43 2HG PRO 43 13.338 2.146 -11.360 292 HD2 PRO 43 1HD PRO 43 11.822 3.534 -9.597 293 HD3 PRO 43 2HD PRO 43 13.511 3.957 -9.945 294 H SER 44 H SER 44 9.876 5.013 -11.201 295 HA SER 44 HA SER 44 8.181 4.324 -13.425 296 HB2 SER 44 1HB SER 44 7.738 3.513 -11.115 297 HB3 SER 44 2HB SER 44 7.404 5.173 -10.624 298 HG SER 44 HG SER 44 5.907 3.453 -12.247 299 H SER 45 H SER 45 7.988 5.885 -14.929 300 HA SER 45 HA SER 45 7.851 8.668 -14.284 301 HB2 SER 45 1HB SER 45 8.673 7.505 -16.478 302 HB3 SER 45 2HB SER 45 6.969 7.557 -16.929 303 HG SER 45 HG SER 45 8.626 9.455 -17.302 304 H GLY 46 H GLY 46 5.970 9.946 -15.445 305 HA2 GLY 46 1HA GLY 46 3.567 9.837 -15.962 306 HA3 GLY 46 2HA GLY 46 3.421 8.681 -14.646
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