NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
591492 | 2mun | 25223 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ALA 1 H1 ALA 1 1.807 -0.001 0.855 2 HA ALA 1 HA ALA 1 1.435 -0.319 -2.038 3 HB1 ALA 1 HB1 ALA 1 2.073 1.765 -2.447 4 HB2 ALA 1 HB2 ALA 1 2.363 2.059 -0.732 5 HB3 ALA 1 HB3 ALA 1 3.644 1.385 -1.741 6 H ASP 2 H ASP 2 3.674 -0.685 -3.098 7 HA ASP 2 HA ASP 2 4.936 -2.848 -1.627 8 HB2 ASP 2 HB2 ASP 2 5.625 -1.914 -4.412 9 HB3 ASP 2 HB3 ASP 2 5.917 -3.497 -3.696 10 H ASN 3 H ASN 3 7.387 -3.045 -1.883 11 HA ASN 3 HA ASN 3 8.564 -0.687 -0.722 12 HB2 ASN 3 HB2 ASN 3 9.006 -3.241 -0.205 13 HB3 ASN 3 HB3 ASN 3 10.194 -3.071 -1.494 14 HD21 ASN 3 HD21 ASN 3 11.161 -3.734 0.863 15 HD22 ASN 3 HD22 ASN 3 11.949 -2.403 1.632 16 H LYS 4 H LYS 4 8.541 0.831 -2.402 17 HA LYS 4 HA LYS 4 9.422 0.499 -5.001 18 HB2 LYS 4 HB2 LYS 4 9.806 2.964 -3.292 19 HB3 LYS 4 HB3 LYS 4 9.784 2.908 -5.050 20 HG2 LYS 4 HG2 LYS 4 7.465 2.234 -3.250 21 HG3 LYS 4 HG3 LYS 4 7.683 3.748 -4.130 22 HD2 LYS 4 HD2 LYS 4 6.394 2.699 -5.666 23 HD3 LYS 4 HD3 LYS 4 7.941 2.005 -6.158 24 HE2 LYS 4 HE2 LYS 4 7.136 -0.022 -5.746 25 HE3 LYS 4 HE3 LYS 4 6.952 0.413 -4.048 26 HZ1 LYS 4 HZ1 LYS 4 4.941 -0.191 -5.817 27 HZ2 LYS 4 HZ2 LYS 4 4.842 1.486 -5.625 28 HZ3 LYS 4 HZ3 LYS 4 4.759 0.474 -4.272 29 H CYS 5 H CYS 5 11.306 1.239 -2.099 30 HA CYS 5 HA CYS 5 13.772 1.747 -3.261 31 HB2 CYS 5 HB2 CYS 5 13.273 0.283 -0.661 32 HB3 CYS 5 HB3 CYS 5 14.754 1.118 -1.119 33 H GLU 6 H GLU 6 12.177 -1.313 -2.613 34 HA GLU 6 HA GLU 6 14.288 -3.079 -2.918 35 HB2 GLU 6 HB2 GLU 6 11.970 -3.693 -2.245 36 HB3 GLU 6 HB3 GLU 6 11.466 -3.492 -3.917 37 HG2 GLU 6 HG2 GLU 6 13.140 -5.250 -4.534 38 HG3 GLU 6 HG3 GLU 6 13.371 -5.534 -2.810 39 H ASN 7 H ASN 7 12.581 -1.221 -5.315 40 HA ASN 7 HA ASN 7 13.903 -2.656 -7.495 41 HB2 ASN 7 HB2 ASN 7 11.642 -0.681 -7.364 42 HB3 ASN 7 HB3 ASN 7 12.483 -0.974 -8.884 43 HD21 ASN 7 HD21 ASN 7 10.872 -1.975 -9.964 44 HD22 ASN 7 HD22 ASN 7 10.194 -3.495 -9.501 45 H SER 8 H SER 8 13.929 0.391 -5.803 46 HA SER 8 HA SER 8 16.010 1.385 -7.633 47 HB2 SER 8 HB2 SER 8 14.346 3.023 -7.632 48 HB3 SER 8 HB3 SER 8 13.974 2.784 -5.925 49 HG SER 8 HG SER 8 15.814 4.425 -7.098 50 H LEU 9 H LEU 9 17.977 0.961 -6.883 51 HA LEU 9 HA LEU 9 18.593 0.387 -4.196 52 HB2 LEU 9 HB2 LEU 9 20.841 0.259 -4.873 53 HB3 LEU 9 HB3 LEU 9 19.887 -0.296 -6.247 54 HG LEU 9 HG LEU 9 20.165 2.257 -6.961 55 HD11 LEU 9 HD11 LEU 9 22.741 2.605 -6.401 56 HD12 LEU 9 HD12 LEU 9 22.265 1.751 -4.934 57 HD13 LEU 9 HD13 LEU 9 21.455 3.252 -5.382 58 HD21 LEU 9 HD21 LEU 9 21.721 1.531 -8.522 59 HD22 LEU 9 HD22 LEU 9 20.901 0.038 -8.061 60 HD23 LEU 9 HD23 LEU 9 22.488 0.417 -7.391 61 H ARG 10 H ARG 10 18.733 3.351 -6.080 62 HA ARG 10 HA ARG 10 20.208 4.906 -4.256 63 HB2 ARG 10 HB2 ARG 10 18.422 5.448 -6.566 64 HB3 ARG 10 HB3 ARG 10 18.706 6.778 -5.452 65 HG2 ARG 10 HG2 ARG 10 21.198 6.224 -5.759 66 HG3 ARG 10 HG3 ARG 10 20.665 5.319 -7.177 67 HD2 ARG 10 HD2 ARG 10 19.921 7.223 -8.270 68 HD3 ARG 10 HD3 ARG 10 19.770 8.143 -6.774 69 HE ARG 10 HE ARG 10 21.943 8.795 -7.017 70 HH11 ARG 10 HH11 ARG 10 21.399 5.967 -8.973 71 HH12 ARG 10 HH12 ARG 10 22.964 6.018 -9.714 72 HH21 ARG 10 HH21 ARG 10 24.007 8.872 -7.985 73 HH22 ARG 10 HH22 ARG 10 24.447 7.670 -9.150 74 H ARG 11 H ARG 11 16.715 4.422 -4.649 75 HA ARG 11 HA ARG 11 15.885 6.231 -2.668 76 HB2 ARG 11 HB2 ARG 11 14.460 5.091 -4.442 77 HB3 ARG 11 HB3 ARG 11 14.447 3.681 -3.391 78 HG2 ARG 11 HG2 ARG 11 12.468 4.746 -2.858 79 HG3 ARG 11 HG3 ARG 11 13.565 5.309 -1.596 80 HD2 ARG 11 HD2 ARG 11 13.812 7.416 -2.598 81 HD3 ARG 11 HD3 ARG 11 13.154 6.855 -4.134 82 HE ARG 11 HE ARG 11 11.272 6.682 -1.982 83 HH11 ARG 11 HH11 ARG 11 12.674 8.801 -4.362 84 HH12 ARG 11 HH12 ARG 11 11.310 9.868 -4.406 85 HH21 ARG 11 HH21 ARG 11 9.470 8.079 -2.031 86 HH22 ARG 11 HH22 ARG 11 9.488 9.457 -3.079 87 H GLU 12 H GLU 12 16.951 2.895 -2.500 88 HA GLU 12 HA GLU 12 16.129 2.454 0.194 89 HB2 GLU 12 HB2 GLU 12 16.744 0.739 -1.676 90 HB3 GLU 12 HB3 GLU 12 18.388 0.962 -1.095 91 HG2 GLU 12 HG2 GLU 12 17.305 0.474 1.236 92 HG3 GLU 12 HG3 GLU 12 16.050 -0.285 0.258 93 H ILE 13 H ILE 13 19.231 3.284 -1.321 94 HA ILE 13 HA ILE 13 20.724 3.352 1.077 95 HB ILE 13 HB ILE 13 21.247 4.811 -1.516 96 HG12 ILE 13 HG12 ILE 13 22.538 2.254 -0.586 97 HG13 ILE 13 HG13 ILE 13 21.041 2.242 -1.511 98 HG21 ILE 13 HG21 ILE 13 23.611 4.798 -0.719 99 HG22 ILE 13 HG22 ILE 13 22.532 5.817 0.232 100 HG23 ILE 13 HG23 ILE 13 23.025 4.240 0.848 101 HD11 ILE 13 HD11 ILE 13 23.667 3.408 -2.401 102 HD12 ILE 13 HD12 ILE 13 22.947 1.896 -2.955 103 HD13 ILE 13 HD13 ILE 13 22.166 3.433 -3.326 104 H ALA 14 H ALA 14 18.773 5.736 -0.595 105 HA ALA 14 HA ALA 14 19.673 7.994 0.880 106 HB1 ALA 14 HB1 ALA 14 18.641 8.818 -0.934 107 HB2 ALA 14 HB2 ALA 14 17.575 7.420 -1.087 108 HB3 ALA 14 HB3 ALA 14 17.184 8.706 0.055 109 H CYS 15 H CYS 15 16.737 5.987 1.124 110 HA CYS 15 HA CYS 15 15.622 7.270 3.342 111 HB2 CYS 15 HB2 CYS 15 15.298 4.617 2.041 112 HB3 CYS 15 HB3 CYS 15 14.681 4.782 3.682 113 H GLY 16 H GLY 16 17.973 4.648 3.129 114 HA2 GLY 16 HA2 GLY 16 18.032 3.793 5.761 115 HA3 GLY 16 HA3 GLY 16 19.428 3.805 4.694 116 H GLN 17 H GLN 17 19.707 6.566 4.323 117 HA GLN 17 HA GLN 17 21.161 7.253 6.652 118 HB2 GLN 17 HB2 GLN 17 20.346 8.918 4.267 119 HB3 GLN 17 HB3 GLN 17 21.458 9.460 5.517 120 HG2 GLN 17 HG2 GLN 17 22.801 7.343 4.927 121 HG3 GLN 17 HG3 GLN 17 21.838 7.334 3.451 122 HE21 GLN 17 HE21 GLN 17 23.658 7.700 2.180 123 HE22 GLN 17 HE22 GLN 17 24.430 9.244 2.108 124 H CYS 18 H CYS 18 18.240 8.714 5.217 125 HA CYS 18 HA CYS 18 17.726 10.550 7.247 126 HB2 CYS 18 HB2 CYS 18 16.108 9.260 5.110 127 HB3 CYS 18 HB3 CYS 18 15.232 10.067 6.406 128 H ARG 19 H ARG 19 17.022 7.133 7.039 129 HA ARG 19 HA ARG 19 15.102 6.892 9.044 130 HB2 ARG 19 HB2 ARG 19 15.573 5.011 7.649 131 HB3 ARG 19 HB3 ARG 19 17.265 4.999 8.130 132 HG2 ARG 19 HG2 ARG 19 16.589 4.379 10.413 133 HG3 ARG 19 HG3 ARG 19 14.908 4.329 9.879 134 HD2 ARG 19 HD2 ARG 19 15.179 2.375 8.765 135 HD3 ARG 19 HD3 ARG 19 16.837 2.750 8.296 136 HE ARG 19 HE ARG 19 15.991 1.277 10.595 137 HH11 ARG 19 HH11 ARG 19 18.479 3.361 9.336 138 HH12 ARG 19 HH12 ARG 19 19.705 2.759 10.402 139 HH21 ARG 19 HH21 ARG 19 17.595 0.477 12.005 140 HH22 ARG 19 HH22 ARG 19 19.201 1.118 11.920 141 H ASP 20 H ASP 20 18.606 7.127 9.251 142 HA ASP 20 HA ASP 20 18.642 6.653 12.099 143 HB2 ASP 20 HB2 ASP 20 20.517 6.000 10.558 144 HB3 ASP 20 HB3 ASP 20 20.871 7.714 10.355 145 H LYS 21 H LYS 21 19.200 9.430 9.951 146 HA LYS 21 HA LYS 21 19.724 11.335 11.924 147 HB2 LYS 21 HB2 LYS 21 18.375 11.739 9.247 148 HB3 LYS 21 HB3 LYS 21 19.096 13.007 10.230 149 HG2 LYS 21 HG2 LYS 21 20.677 10.663 9.220 150 HG3 LYS 21 HG3 LYS 21 20.467 12.146 8.286 151 HD2 LYS 21 HD2 LYS 21 21.651 13.431 9.836 152 HD3 LYS 21 HD3 LYS 21 21.468 12.225 11.112 153 HE2 LYS 21 HE2 LYS 21 22.834 10.735 9.415 154 HE3 LYS 21 HE3 LYS 21 23.369 12.306 8.822 155 HZ1 LYS 21 HZ1 LYS 21 24.919 11.661 10.442 156 HZ2 LYS 21 HZ2 LYS 21 23.723 11.166 11.531 157 HZ3 LYS 21 HZ3 LYS 21 23.944 12.812 11.208 158 H VAL 22 H VAL 22 16.644 10.843 10.185 159 HA VAL 22 HA VAL 22 15.076 12.545 11.706 160 HB VAL 22 HB VAL 22 14.160 9.940 10.481 161 HG11 VAL 22 HG11 VAL 22 12.793 12.188 11.767 162 HG12 VAL 22 HG12 VAL 22 12.132 11.739 10.194 163 HG13 VAL 22 HG13 VAL 22 12.243 10.538 11.481 164 HG21 VAL 22 HG21 VAL 22 13.558 12.214 8.875 165 HG22 VAL 22 HG22 VAL 22 15.285 12.217 9.231 166 HG23 VAL 22 HG23 VAL 22 14.544 10.808 8.473 167 H LYS 23 H LYS 23 16.247 9.359 12.451 168 HA LYS 23 HA LYS 23 16.085 8.036 14.294 169 HB2 LYS 23 HB2 LYS 23 15.547 10.754 15.469 170 HB3 LYS 23 HB3 LYS 23 15.572 9.309 16.472 171 HG2 LYS 23 HG2 LYS 23 17.852 10.248 14.744 172 HG3 LYS 23 HG3 LYS 23 17.710 10.523 16.482 173 HD2 LYS 23 HD2 LYS 23 17.535 7.998 16.714 174 HD3 LYS 23 HD3 LYS 23 18.051 7.910 15.028 175 HE2 LYS 23 HE2 LYS 23 20.090 9.148 15.601 176 HE3 LYS 23 HE3 LYS 23 19.573 9.212 17.285 177 HZ1 LYS 23 HZ1 LYS 23 19.821 6.903 17.510 178 HZ2 LYS 23 HZ2 LYS 23 21.205 7.410 16.681 179 HZ3 LYS 23 HZ3 LYS 23 19.945 6.655 15.841 180 H THR 24 H THR 24 13.953 7.711 12.744 181 HA THR 24 HA THR 24 11.754 7.433 14.674 182 HB THR 24 HB THR 24 11.441 8.348 11.807 183 HG1 THR 24 HG1 THR 24 10.961 9.650 14.299 184 HG21 THR 24 HG21 THR 24 9.513 7.148 12.068 185 HG22 THR 24 HG22 THR 24 9.003 8.659 12.821 186 HG23 THR 24 HG23 THR 24 9.523 7.305 13.824 187 H ASP 25 H ASP 25 11.358 5.342 14.917 188 HA ASP 25 HA ASP 25 12.293 3.328 13.189 189 HB2 ASP 25 HB2 ASP 25 10.014 3.012 15.141 190 HB3 ASP 25 HB3 ASP 25 11.152 1.782 14.598 191 H GLY 26 H GLY 26 11.480 2.466 11.386 192 HA2 GLY 26 HA2 GLY 26 9.754 1.655 9.990 193 HA3 GLY 26 HA3 GLY 26 8.612 2.680 10.846 194 H TYR 27 H TYR 27 10.801 4.862 10.508 195 HA TYR 27 HA TYR 27 9.608 6.299 8.477 196 HB2 TYR 27 HB2 TYR 27 11.212 7.182 10.199 197 HB3 TYR 27 HB3 TYR 27 12.525 6.505 9.243 198 HD1 TYR 27 HD1 TYR 27 9.876 9.064 9.317 199 HD2 TYR 27 HD2 TYR 27 13.274 7.574 7.236 200 HE1 TYR 27 HE1 TYR 27 9.944 11.120 7.969 201 HE2 TYR 27 HE2 TYR 27 13.353 9.627 5.883 202 HH TYR 27 HH TYR 27 10.897 11.707 5.555 203 H PHE 28 H PHE 28 12.447 4.182 8.296 204 HA PHE 28 HA PHE 28 13.169 4.640 5.655 205 HB2 PHE 28 HB2 PHE 28 14.613 3.354 7.072 206 HB3 PHE 28 HB3 PHE 28 13.369 2.137 7.333 207 HD1 PHE 28 HD1 PHE 28 15.877 3.430 5.014 208 HD2 PHE 28 HD2 PHE 28 12.879 0.475 5.648 209 HE1 PHE 28 HE1 PHE 28 16.755 2.136 3.114 210 HE2 PHE 28 HE2 PHE 28 13.753 -0.823 3.750 211 HZ PHE 28 HZ PHE 28 15.694 0.006 2.480 212 H TYR 29 H TYR 29 10.834 2.318 6.968 213 HA TYR 29 HA TYR 29 10.144 1.255 4.402 214 HB2 TYR 29 HB2 TYR 29 9.872 -0.157 6.329 215 HB3 TYR 29 HB3 TYR 29 8.829 1.025 7.113 216 HD1 TYR 29 HD1 TYR 29 9.031 -1.263 4.193 217 HD2 TYR 29 HD2 TYR 29 6.506 0.965 6.794 218 HE1 TYR 29 HE1 TYR 29 7.061 -2.359 3.210 219 HE2 TYR 29 HE2 TYR 29 4.529 -0.126 5.819 220 HH TYR 29 HH TYR 29 4.128 -2.441 4.582 221 H GLU 30 H GLU 30 9.111 3.939 6.313 222 HA GLU 30 HA GLU 30 6.554 4.278 5.077 223 HB2 GLU 30 HB2 GLU 30 6.936 5.189 7.283 224 HB3 GLU 30 HB3 GLU 30 8.272 6.167 6.692 225 HG2 GLU 30 HG2 GLU 30 6.735 7.473 5.332 226 HG3 GLU 30 HG3 GLU 30 5.388 6.478 5.885 227 H CYS 31 H CYS 31 9.643 6.035 4.793 228 HA CYS 31 HA CYS 31 8.834 7.710 2.684 229 HB2 CYS 31 HB2 CYS 31 11.260 8.091 2.333 230 HB3 CYS 31 HB3 CYS 31 10.788 8.236 4.023 231 H CYS 32 H CYS 32 9.974 4.429 2.750 232 HA CYS 32 HA CYS 32 10.775 4.202 0.051 233 HB2 CYS 32 HB2 CYS 32 10.077 2.309 2.238 234 HB3 CYS 32 HB3 CYS 32 10.062 1.684 0.592 235 H THR 33 H THR 33 7.681 4.262 1.580 236 HA THR 33 HA THR 33 6.413 3.695 -1.019 237 HB THR 33 HB THR 33 4.545 2.638 0.072 238 HG1 THR 33 HG1 THR 33 5.786 2.729 2.591 239 HG21 THR 33 HG21 THR 33 6.946 1.476 -0.195 240 HG22 THR 33 HG22 THR 33 5.538 0.626 0.442 241 HG23 THR 33 HG23 THR 33 6.737 1.299 1.546 242 H SER 34 H SER 34 7.222 6.198 0.521 243 HA SER 34 HA SER 34 4.624 7.546 0.258 244 HB2 SER 34 HB2 SER 34 6.616 7.980 2.496 245 HB3 SER 34 HB3 SER 34 5.176 8.959 2.219 246 HG SER 34 HG SER 34 5.339 6.755 3.618 247 H ASP 35 H ASP 35 4.942 8.712 -1.538 248 HA ASP 35 HA ASP 35 7.429 9.776 -2.357 249 HB2 ASP 35 HB2 ASP 35 4.587 10.143 -3.224 250 HB3 ASP 35 HB3 ASP 35 5.822 11.236 -3.840 251 H SER 36 H SER 36 4.741 11.095 -0.518 252 HA SER 36 HA SER 36 5.642 13.792 -0.549 253 HB2 SER 36 HB2 SER 36 3.661 12.267 1.125 254 HB3 SER 36 HB3 SER 36 4.074 13.937 1.510 255 HG SER 36 HG SER 36 3.502 14.400 -0.735 256 H THR 37 H THR 37 5.964 11.136 1.776 257 HA THR 37 HA THR 37 7.269 12.540 3.809 258 HB THR 37 HB THR 37 7.704 9.639 3.078 259 HG1 THR 37 HG1 THR 37 5.963 9.270 4.526 260 HG21 THR 37 HG21 THR 37 8.783 11.294 5.134 261 HG22 THR 37 HG22 THR 37 9.036 9.570 4.861 262 HG23 THR 37 HG23 THR 37 7.699 10.117 5.872 263 H PHE 38 H PHE 38 8.440 11.301 0.779 264 HA PHE 38 HA PHE 38 11.205 11.302 1.399 265 HB2 PHE 38 HB2 PHE 38 9.988 10.193 -0.590 266 HB3 PHE 38 HB3 PHE 38 10.101 11.772 -1.360 267 HD1 PHE 38 HD1 PHE 38 12.284 9.338 0.438 268 HD2 PHE 38 HD2 PHE 38 11.905 12.171 -2.717 269 HE1 PHE 38 HE1 PHE 38 14.565 8.803 -0.312 270 HE2 PHE 38 HE2 PHE 38 14.185 11.640 -3.472 271 HZ PHE 38 HZ PHE 38 15.519 9.954 -2.270 272 H LYS 39 H LYS 39 8.972 13.758 0.302 273 HA LYS 39 HA LYS 39 10.681 15.695 -0.670 274 HB2 LYS 39 HB2 LYS 39 8.168 16.026 0.976 275 HB3 LYS 39 HB3 LYS 39 8.973 17.345 0.136 276 HG2 LYS 39 HG2 LYS 39 8.703 15.700 -1.924 277 HG3 LYS 39 HG3 LYS 39 7.361 15.104 -0.943 278 HD2 LYS 39 HD2 LYS 39 6.314 16.750 -2.160 279 HD3 LYS 39 HD3 LYS 39 6.795 17.656 -0.724 280 HE2 LYS 39 HE2 LYS 39 8.680 17.519 -3.024 281 HE3 LYS 39 HE3 LYS 39 7.270 18.569 -3.153 282 HZ1 LYS 39 HZ1 LYS 39 8.356 19.052 -0.662 283 HZ2 LYS 39 HZ2 LYS 39 8.407 20.069 -2.012 284 HZ3 LYS 39 HZ3 LYS 39 9.675 18.989 -1.720 285 H LYS 40 H LYS 40 9.599 15.304 2.705 286 HA LYS 40 HA LYS 40 11.155 17.359 3.794 287 HB2 LYS 40 HB2 LYS 40 10.043 14.825 4.992 288 HB3 LYS 40 HB3 LYS 40 10.913 16.017 5.949 289 HG2 LYS 40 HG2 LYS 40 8.728 16.632 6.297 290 HG3 LYS 40 HG3 LYS 40 9.188 17.687 4.960 291 HD2 LYS 40 HD2 LYS 40 7.996 16.427 3.399 292 HD3 LYS 40 HD3 LYS 40 7.932 15.012 4.452 293 HE2 LYS 40 HE2 LYS 40 6.282 15.968 5.818 294 HE3 LYS 40 HE3 LYS 40 6.580 17.589 5.191 295 HZ1 LYS 40 HZ1 LYS 40 5.099 15.368 3.958 296 HZ2 LYS 40 HZ2 LYS 40 5.824 16.531 2.968 297 HZ3 LYS 40 HZ3 LYS 40 4.662 16.995 4.106 298 H CYS 41 H CYS 41 11.827 13.866 3.608 299 HA CYS 41 HA CYS 41 14.328 13.880 4.820 300 HB2 CYS 41 HB2 CYS 41 13.220 11.795 4.374 301 HB3 CYS 41 HB3 CYS 41 13.221 12.103 2.641 302 H GLN 42 H GLN 42 13.403 14.670 1.530 303 HA GLN 42 HA GLN 42 15.995 14.688 0.408 304 HB2 GLN 42 HB2 GLN 42 13.345 15.827 -0.361 305 HB3 GLN 42 HB3 GLN 42 14.779 16.392 -1.206 306 HG2 GLN 42 HG2 GLN 42 15.265 13.852 -1.505 307 HG3 GLN 42 HG3 GLN 42 13.540 13.682 -1.181 308 HE21 GLN 42 HE21 GLN 42 12.050 14.611 -2.623 309 HE22 GLN 42 HE22 GLN 42 12.494 15.005 -4.245 310 H ASP 43 H ASP 43 14.136 17.073 2.175 311 HA ASP 43 HA ASP 43 15.829 19.287 1.589 312 HB2 ASP 43 HB2 ASP 43 13.416 19.353 2.437 313 HB3 ASP 43 HB3 ASP 43 14.083 19.023 4.033 314 H LEU 44 H LEU 44 15.635 16.980 4.265 315 HA LEU 44 HA LEU 44 17.561 18.158 5.926 316 HB2 LEU 44 HB2 LEU 44 17.028 15.207 5.663 317 HB3 LEU 44 HB3 LEU 44 17.662 16.062 7.068 318 HG LEU 44 HG LEU 44 14.850 16.182 5.984 319 HD11 LEU 44 HD11 LEU 44 15.712 15.322 8.721 320 HD12 LEU 44 HD12 LEU 44 15.688 14.187 7.372 321 HD13 LEU 44 HD13 LEU 44 14.201 14.991 7.873 322 HD21 LEU 44 HD21 LEU 44 16.323 17.927 7.875 323 HD22 LEU 44 HD22 LEU 44 14.670 17.480 8.299 324 HD23 LEU 44 HD23 LEU 44 14.998 18.307 6.775 325 H LEU 45 H LEU 45 17.911 15.530 3.546 326 HA LEU 45 HA LEU 45 20.691 15.227 3.838 327 HB2 LEU 45 HB2 LEU 45 18.915 14.646 1.474 328 HB3 LEU 45 HB3 LEU 45 20.585 14.105 1.633 329 HG LEU 45 HG LEU 45 18.277 13.275 3.392 330 HD11 LEU 45 HD11 LEU 45 18.747 11.040 2.353 331 HD12 LEU 45 HD12 LEU 45 19.763 11.878 1.180 332 HD13 LEU 45 HD13 LEU 45 18.039 12.239 1.270 333 HD21 LEU 45 HD21 LEU 45 20.235 11.513 3.909 334 HD22 LEU 45 HD22 LEU 45 19.965 12.973 4.861 335 HD23 LEU 45 HD23 LEU 45 21.203 12.955 3.604 336 H HIS 46 H HIS 46 18.776 17.530 2.098 337 HA HIS 46 HA HIS 46 20.846 18.400 0.324 338 HB2 HIS 46 HB2 HIS 46 18.116 19.365 1.057 339 HB3 HIS 46 HB3 HIS 46 19.209 20.478 0.240 340 HD1 HIS 46 HD1 HIS 46 17.092 20.141 -1.548 341 HD2 HIS 46 HD2 HIS 46 19.880 17.081 -1.192 342 HE1 HIS 46 HE1 HIS 46 16.852 18.765 -3.640 Start of MODEL 2 1 H1 ALA 1 H1 ALA 1 -0.461 -0.740 -1.138 2 HA ALA 1 HA ALA 1 1.569 1.069 -2.125 3 HB1 ALA 1 HB1 ALA 1 1.554 1.750 -0.016 4 HB2 ALA 1 HB2 ALA 1 0.441 0.448 0.407 5 HB3 ALA 1 HB3 ALA 1 2.182 0.183 0.497 6 H ASP 2 H ASP 2 3.240 0.290 -3.227 7 HA ASP 2 HA ASP 2 4.357 -2.319 -2.440 8 HB2 ASP 2 HB2 ASP 2 4.773 -0.916 -5.082 9 HB3 ASP 2 HB3 ASP 2 5.148 -2.590 -4.681 10 H ASN 3 H ASN 3 6.630 -2.566 -2.344 11 HA ASN 3 HA ASN 3 7.984 -0.259 -1.310 12 HB2 ASN 3 HB2 ASN 3 8.568 -3.164 -1.556 13 HB3 ASN 3 HB3 ASN 3 9.949 -2.079 -1.419 14 HD21 ASN 3 HD21 ASN 3 7.937 -3.962 0.296 15 HD22 ASN 3 HD22 ASN 3 8.015 -3.175 1.832 16 H LYS 4 H LYS 4 8.916 1.223 -2.542 17 HA LYS 4 HA LYS 4 9.628 0.661 -5.284 18 HB2 LYS 4 HB2 LYS 4 10.055 3.197 -3.695 19 HB3 LYS 4 HB3 LYS 4 10.124 3.030 -5.444 20 HG2 LYS 4 HG2 LYS 4 7.667 2.594 -3.758 21 HG3 LYS 4 HG3 LYS 4 8.035 4.060 -4.670 22 HD2 LYS 4 HD2 LYS 4 7.861 1.347 -5.960 23 HD3 LYS 4 HD3 LYS 4 6.459 2.401 -5.772 24 HE2 LYS 4 HE2 LYS 4 7.704 4.171 -6.999 25 HE3 LYS 4 HE3 LYS 4 8.997 3.006 -7.284 26 HZ1 LYS 4 HZ1 LYS 4 7.084 1.589 -8.264 27 HZ2 LYS 4 HZ2 LYS 4 7.758 2.831 -9.193 28 HZ3 LYS 4 HZ3 LYS 4 6.279 3.070 -8.406 29 H CYS 5 H CYS 5 11.322 1.535 -2.294 30 HA CYS 5 HA CYS 5 13.904 1.735 -3.325 31 HB2 CYS 5 HB2 CYS 5 14.655 1.220 -1.003 32 HB3 CYS 5 HB3 CYS 5 13.416 2.468 -1.078 33 H GLU 6 H GLU 6 11.945 -1.049 -2.677 34 HA GLU 6 HA GLU 6 13.875 -3.033 -2.393 35 HB2 GLU 6 HB2 GLU 6 11.055 -2.962 -3.337 36 HB3 GLU 6 HB3 GLU 6 11.990 -4.406 -3.698 37 HG2 GLU 6 HG2 GLU 6 11.513 -3.240 -0.965 38 HG3 GLU 6 HG3 GLU 6 10.735 -4.670 -1.642 39 H ASN 7 H ASN 7 12.868 -1.266 -5.203 40 HA ASN 7 HA ASN 7 14.523 -3.005 -6.907 41 HB2 ASN 7 HB2 ASN 7 12.307 -2.906 -7.782 42 HB3 ASN 7 HB3 ASN 7 12.229 -1.159 -7.572 43 HD21 ASN 7 HD21 ASN 7 13.968 -3.694 -9.310 44 HD22 ASN 7 HD22 ASN 7 14.262 -2.761 -10.734 45 H SER 8 H SER 8 14.034 0.249 -5.757 46 HA SER 8 HA SER 8 16.154 1.280 -7.483 47 HB2 SER 8 HB2 SER 8 14.182 2.602 -5.621 48 HB3 SER 8 HB3 SER 8 15.531 3.483 -6.338 49 HG SER 8 HG SER 8 14.700 2.833 -8.403 50 H LEU 9 H LEU 9 18.181 1.154 -6.813 51 HA LEU 9 HA LEU 9 18.905 0.521 -4.143 52 HB2 LEU 9 HB2 LEU 9 21.133 0.548 -4.885 53 HB3 LEU 9 HB3 LEU 9 20.181 -0.043 -6.246 54 HG LEU 9 HG LEU 9 20.276 2.538 -6.910 55 HD11 LEU 9 HD11 LEU 9 22.703 3.227 -6.444 56 HD12 LEU 9 HD12 LEU 9 22.629 2.072 -5.114 57 HD13 LEU 9 HD13 LEU 9 21.516 3.439 -5.157 58 HD21 LEU 9 HD21 LEU 9 20.966 0.848 -8.413 59 HD22 LEU 9 HD22 LEU 9 22.335 0.398 -7.396 60 HD23 LEU 9 HD23 LEU 9 22.337 1.945 -8.245 61 H ARG 10 H ARG 10 18.780 3.508 -5.992 62 HA ARG 10 HA ARG 10 20.172 5.121 -4.124 63 HB2 ARG 10 HB2 ARG 10 18.452 5.592 -6.500 64 HB3 ARG 10 HB3 ARG 10 18.639 6.929 -5.373 65 HG2 ARG 10 HG2 ARG 10 21.152 6.526 -5.588 66 HG3 ARG 10 HG3 ARG 10 20.741 5.539 -6.993 67 HD2 ARG 10 HD2 ARG 10 19.504 7.510 -7.910 68 HD3 ARG 10 HD3 ARG 10 20.149 8.464 -6.574 69 HE ARG 10 HE ARG 10 22.158 8.557 -7.663 70 HH11 ARG 10 HH11 ARG 10 20.228 6.018 -9.058 71 HH12 ARG 10 HH12 ARG 10 21.330 5.719 -10.361 72 HH21 ARG 10 HH21 ARG 10 23.616 8.173 -9.374 73 HH22 ARG 10 HH22 ARG 10 23.257 6.944 -10.540 74 H ARG 11 H ARG 11 16.727 4.463 -4.646 75 HA ARG 11 HA ARG 11 15.730 6.232 -2.707 76 HB2 ARG 11 HB2 ARG 11 14.331 5.188 -4.443 77 HB3 ARG 11 HB3 ARG 11 14.545 3.622 -3.670 78 HG2 ARG 11 HG2 ARG 11 12.445 4.337 -2.964 79 HG3 ARG 11 HG3 ARG 11 13.505 4.701 -1.602 80 HD2 ARG 11 HD2 ARG 11 12.392 6.684 -1.744 81 HD3 ARG 11 HD3 ARG 11 13.717 7.019 -2.858 82 HE ARG 11 HE ARG 11 12.210 7.077 -4.579 83 HH11 ARG 11 HH11 ARG 11 10.724 5.578 -1.810 84 HH12 ARG 11 HH12 ARG 11 9.144 5.534 -2.518 85 HH21 ARG 11 HH21 ARG 11 10.133 7.024 -5.522 86 HH22 ARG 11 HH22 ARG 11 8.809 6.356 -4.630 87 H GLU 12 H GLU 12 16.873 2.909 -2.490 88 HA GLU 12 HA GLU 12 16.019 2.495 0.198 89 HB2 GLU 12 HB2 GLU 12 16.643 0.749 -1.618 90 HB3 GLU 12 HB3 GLU 12 18.296 1.013 -1.080 91 HG2 GLU 12 HG2 GLU 12 17.233 0.569 1.288 92 HG3 GLU 12 HG3 GLU 12 16.024 -0.280 0.325 93 H ILE 13 H ILE 13 19.190 3.193 -1.260 94 HA ILE 13 HA ILE 13 20.617 3.355 1.157 95 HB ILE 13 HB ILE 13 21.201 4.736 -1.466 96 HG12 ILE 13 HG12 ILE 13 22.518 2.234 -0.448 97 HG13 ILE 13 HG13 ILE 13 20.994 2.148 -1.325 98 HG21 ILE 13 HG21 ILE 13 23.596 4.236 -0.206 99 HG22 ILE 13 HG22 ILE 13 22.778 5.795 -0.295 100 HG23 ILE 13 HG23 ILE 13 22.548 4.759 1.113 101 HD11 ILE 13 HD11 ILE 13 23.706 2.744 -2.291 102 HD12 ILE 13 HD12 ILE 13 22.361 1.933 -3.093 103 HD13 ILE 13 HD13 ILE 13 22.403 3.693 -3.004 104 H ALA 14 H ALA 14 18.699 5.699 -0.600 105 HA ALA 14 HA ALA 14 19.591 7.996 0.819 106 HB1 ALA 14 HB1 ALA 14 18.566 8.275 -1.328 107 HB2 ALA 14 HB2 ALA 14 17.084 7.492 -0.776 108 HB3 ALA 14 HB3 ALA 14 17.548 9.063 -0.121 109 H CYS 15 H CYS 15 16.891 5.751 1.239 110 HA CYS 15 HA CYS 15 15.654 7.171 3.361 111 HB2 CYS 15 HB2 CYS 15 15.388 4.481 2.134 112 HB3 CYS 15 HB3 CYS 15 14.791 4.658 3.780 113 H GLY 16 H GLY 16 18.069 4.600 3.231 114 HA2 GLY 16 HA2 GLY 16 18.149 3.845 5.895 115 HA3 GLY 16 HA3 GLY 16 19.539 3.837 4.820 116 H GLN 17 H GLN 17 19.787 6.577 4.338 117 HA GLN 17 HA GLN 17 21.244 7.382 6.621 118 HB2 GLN 17 HB2 GLN 17 20.363 8.942 4.189 119 HB3 GLN 17 HB3 GLN 17 21.477 9.555 5.404 120 HG2 GLN 17 HG2 GLN 17 22.879 7.473 4.882 121 HG3 GLN 17 HG3 GLN 17 21.882 7.340 3.434 122 HE21 GLN 17 HE21 GLN 17 23.184 7.923 1.830 123 HE22 GLN 17 HE22 GLN 17 24.077 9.399 1.750 124 H CYS 18 H CYS 18 18.288 8.757 5.172 125 HA CYS 18 HA CYS 18 17.765 10.638 7.158 126 HB2 CYS 18 HB2 CYS 18 16.131 9.260 5.082 127 HB3 CYS 18 HB3 CYS 18 15.275 10.129 6.352 128 H ARG 19 H ARG 19 17.101 7.208 7.042 129 HA ARG 19 HA ARG 19 15.194 6.981 9.052 130 HB2 ARG 19 HB2 ARG 19 15.826 5.101 7.640 131 HB3 ARG 19 HB3 ARG 19 17.439 5.087 8.340 132 HG2 ARG 19 HG2 ARG 19 16.331 4.629 10.564 133 HG3 ARG 19 HG3 ARG 19 14.843 4.350 9.656 134 HD2 ARG 19 HD2 ARG 19 16.485 2.784 8.253 135 HD3 ARG 19 HD3 ARG 19 17.319 2.728 9.805 136 HE ARG 19 HE ARG 19 14.759 2.203 10.478 137 HH11 ARG 19 HH11 ARG 19 16.912 0.864 8.092 138 HH12 ARG 19 HH12 ARG 19 16.195 -0.712 8.140 139 HH21 ARG 19 HH21 ARG 19 13.806 0.131 10.550 140 HH22 ARG 19 HH22 ARG 19 14.428 -1.128 9.537 141 H ASP 20 H ASP 20 18.689 7.316 9.267 142 HA ASP 20 HA ASP 20 18.721 6.938 12.130 143 HB2 ASP 20 HB2 ASP 20 20.635 6.241 10.740 144 HB3 ASP 20 HB3 ASP 20 20.898 7.918 10.270 145 H LYS 21 H LYS 21 19.197 9.654 9.889 146 HA LYS 21 HA LYS 21 19.679 11.642 11.786 147 HB2 LYS 21 HB2 LYS 21 18.257 11.948 9.135 148 HB3 LYS 21 HB3 LYS 21 19.030 13.235 10.052 149 HG2 LYS 21 HG2 LYS 21 21.190 12.338 9.656 150 HG3 LYS 21 HG3 LYS 21 20.517 10.843 9.001 151 HD2 LYS 21 HD2 LYS 21 19.897 11.842 7.010 152 HD3 LYS 21 HD3 LYS 21 19.847 13.458 7.718 153 HE2 LYS 21 HE2 LYS 21 22.350 11.848 7.228 154 HE3 LYS 21 HE3 LYS 21 21.757 13.141 6.187 155 HZ1 LYS 21 HZ1 LYS 21 23.235 14.269 7.486 156 HZ2 LYS 21 HZ2 LYS 21 22.966 13.310 8.853 157 HZ3 LYS 21 HZ3 LYS 21 21.832 14.484 8.407 158 H VAL 22 H VAL 22 16.595 10.981 10.113 159 HA VAL 22 HA VAL 22 14.990 12.691 11.585 160 HB VAL 22 HB VAL 22 14.140 10.007 10.489 161 HG11 VAL 22 HG11 VAL 22 12.720 12.314 11.636 162 HG12 VAL 22 HG12 VAL 22 12.045 11.681 10.133 163 HG13 VAL 22 HG13 VAL 22 12.239 10.621 11.529 164 HG21 VAL 22 HG21 VAL 22 13.452 12.165 8.773 165 HG22 VAL 22 HG22 VAL 22 15.178 12.267 9.122 166 HG23 VAL 22 HG23 VAL 22 14.502 10.787 8.442 167 H LYS 23 H LYS 23 16.280 9.581 12.443 168 HA LYS 23 HA LYS 23 16.197 8.337 14.346 169 HB2 LYS 23 HB2 LYS 23 15.473 11.044 15.464 170 HB3 LYS 23 HB3 LYS 23 15.728 9.630 16.477 171 HG2 LYS 23 HG2 LYS 23 17.794 10.681 14.563 172 HG3 LYS 23 HG3 LYS 23 17.690 11.173 16.255 173 HD2 LYS 23 HD2 LYS 23 17.880 8.286 15.440 174 HD3 LYS 23 HD3 LYS 23 19.313 9.287 15.682 175 HE2 LYS 23 HE2 LYS 23 17.161 8.948 17.759 176 HE3 LYS 23 HE3 LYS 23 18.584 7.913 17.667 177 HZ1 LYS 23 HZ1 LYS 23 18.958 10.821 17.740 178 HZ2 LYS 23 HZ2 LYS 23 19.964 9.593 18.322 179 HZ3 LYS 23 HZ3 LYS 23 18.569 10.020 19.178 180 H THR 24 H THR 24 14.069 7.856 12.829 181 HA THR 24 HA THR 24 11.902 7.553 14.790 182 HB THR 24 HB THR 24 11.522 8.362 11.900 183 HG1 THR 24 HG1 THR 24 11.413 9.715 14.357 184 HG21 THR 24 HG21 THR 24 9.560 7.294 12.087 185 HG22 THR 24 HG22 THR 24 9.096 8.591 13.189 186 HG23 THR 24 HG23 THR 24 9.748 7.082 13.827 187 H ASP 25 H ASP 25 11.600 5.456 15.106 188 HA ASP 25 HA ASP 25 12.604 3.429 13.431 189 HB2 ASP 25 HB2 ASP 25 10.428 3.206 15.522 190 HB3 ASP 25 HB3 ASP 25 11.382 1.878 14.867 191 H GLY 26 H GLY 26 11.831 2.560 11.622 192 HA2 GLY 26 HA2 GLY 26 10.113 1.599 10.293 193 HA3 GLY 26 HA3 GLY 26 8.940 2.603 11.131 194 H TYR 27 H TYR 27 11.066 4.843 10.687 195 HA TYR 27 HA TYR 27 9.786 6.180 8.637 196 HB2 TYR 27 HB2 TYR 27 11.386 7.171 10.300 197 HB3 TYR 27 HB3 TYR 27 12.706 6.504 9.347 198 HD1 TYR 27 HD1 TYR 27 9.977 8.979 9.375 199 HD2 TYR 27 HD2 TYR 27 13.396 7.530 7.297 200 HE1 TYR 27 HE1 TYR 27 9.960 10.989 7.958 201 HE2 TYR 27 HE2 TYR 27 13.389 9.537 5.875 202 HH TYR 27 HH TYR 27 12.061 12.241 6.518 203 H PHE 28 H PHE 28 12.706 4.171 8.468 204 HA PHE 28 HA PHE 28 13.353 4.565 5.798 205 HB2 PHE 28 HB2 PHE 28 14.878 3.389 7.227 206 HB3 PHE 28 HB3 PHE 28 13.691 2.132 7.556 207 HD1 PHE 28 HD1 PHE 28 13.217 0.408 5.921 208 HD2 PHE 28 HD2 PHE 28 16.116 3.430 5.160 209 HE1 PHE 28 HE1 PHE 28 14.105 -0.920 4.049 210 HE2 PHE 28 HE2 PHE 28 17.008 2.107 3.287 211 HZ PHE 28 HZ PHE 28 16.003 -0.071 2.730 212 H TYR 29 H TYR 29 11.143 2.196 7.239 213 HA TYR 29 HA TYR 29 10.447 1.018 4.726 214 HB2 TYR 29 HB2 TYR 29 10.316 -0.221 6.865 215 HB3 TYR 29 HB3 TYR 29 9.015 0.844 7.386 216 HD1 TYR 29 HD1 TYR 29 6.798 0.696 6.350 217 HD2 TYR 29 HD2 TYR 29 9.927 -1.971 5.254 218 HE1 TYR 29 HE1 TYR 29 5.151 -0.792 5.290 219 HE2 TYR 29 HE2 TYR 29 8.289 -3.466 4.190 220 HH TYR 29 HH TYR 29 5.784 -3.935 4.450 221 H GLU 30 H GLU 30 9.340 3.720 6.569 222 HA GLU 30 HA GLU 30 6.747 3.911 5.377 223 HB2 GLU 30 HB2 GLU 30 7.304 4.901 7.582 224 HB3 GLU 30 HB3 GLU 30 8.366 6.047 6.775 225 HG2 GLU 30 HG2 GLU 30 6.212 6.633 5.418 226 HG3 GLU 30 HG3 GLU 30 5.394 5.914 6.804 227 H CYS 31 H CYS 31 9.753 5.785 4.967 228 HA CYS 31 HA CYS 31 8.832 7.350 2.821 229 HB2 CYS 31 HB2 CYS 31 11.233 7.816 2.404 230 HB3 CYS 31 HB3 CYS 31 10.790 8.002 4.098 231 H CYS 32 H CYS 32 10.109 4.123 2.972 232 HA CYS 32 HA CYS 32 10.917 3.800 0.306 233 HB2 CYS 32 HB2 CYS 32 10.179 1.999 2.544 234 HB3 CYS 32 HB3 CYS 32 10.107 1.306 0.927 235 H THR 33 H THR 33 7.784 3.950 1.745 236 HA THR 33 HA THR 33 6.581 3.409 -0.886 237 HB THR 33 HB THR 33 4.666 2.328 0.177 238 HG1 THR 33 HG1 THR 33 6.151 2.471 2.605 239 HG21 THR 33 HG21 THR 33 5.756 0.409 -0.119 240 HG22 THR 33 HG22 THR 33 6.520 0.592 1.460 241 HG23 THR 33 HG23 THR 33 7.294 1.260 0.024 242 H SER 34 H SER 34 7.303 5.855 0.784 243 HA SER 34 HA SER 34 4.685 7.162 0.522 244 HB2 SER 34 HB2 SER 34 5.095 6.728 2.918 245 HB3 SER 34 HB3 SER 34 6.622 7.605 2.808 246 HG SER 34 HG SER 34 4.186 8.813 2.058 247 H ASP 35 H ASP 35 5.058 8.360 -1.253 248 HA ASP 35 HA ASP 35 7.539 9.543 -1.916 249 HB2 ASP 35 HB2 ASP 35 4.732 9.818 -2.920 250 HB3 ASP 35 HB3 ASP 35 5.949 10.979 -3.442 251 H SER 36 H SER 36 4.806 10.622 -0.038 252 HA SER 36 HA SER 36 5.450 13.388 -0.023 253 HB2 SER 36 HB2 SER 36 3.877 13.523 1.877 254 HB3 SER 36 HB3 SER 36 3.202 12.595 0.537 255 HG SER 36 HG SER 36 3.732 11.815 3.080 256 H THR 37 H THR 37 6.233 10.687 2.114 257 HA THR 37 HA THR 37 7.494 12.202 4.135 258 HB THR 37 HB THR 37 7.971 9.319 3.353 259 HG1 THR 37 HG1 THR 37 6.379 10.309 5.488 260 HG21 THR 37 HG21 THR 37 8.996 11.025 5.551 261 HG22 THR 37 HG22 THR 37 9.743 9.645 4.745 262 HG23 THR 37 HG23 THR 37 8.503 9.385 5.971 263 H PHE 38 H PHE 38 8.549 11.093 1.025 264 HA PHE 38 HA PHE 38 11.348 11.258 1.493 265 HB2 PHE 38 HB2 PHE 38 9.992 10.118 -0.452 266 HB3 PHE 38 HB3 PHE 38 10.167 11.691 -1.224 267 HD1 PHE 38 HD1 PHE 38 12.024 8.823 0.170 268 HD2 PHE 38 HD2 PHE 38 12.211 12.360 -2.191 269 HE1 PHE 38 HE1 PHE 38 14.278 8.193 -0.589 270 HE2 PHE 38 HE2 PHE 38 14.465 11.736 -2.954 271 HZ PHE 38 HZ PHE 38 15.502 9.651 -2.152 272 H LYS 39 H LYS 39 8.890 13.552 0.544 273 HA LYS 39 HA LYS 39 10.399 15.597 -0.537 274 HB2 LYS 39 HB2 LYS 39 7.769 15.283 0.482 275 HB3 LYS 39 HB3 LYS 39 8.437 16.739 1.209 276 HG2 LYS 39 HG2 LYS 39 9.159 17.210 -1.295 277 HG3 LYS 39 HG3 LYS 39 7.783 16.154 -1.622 278 HD2 LYS 39 HD2 LYS 39 6.306 17.596 -0.406 279 HD3 LYS 39 HD3 LYS 39 7.657 18.574 0.173 280 HE2 LYS 39 HE2 LYS 39 8.126 18.951 -2.353 281 HE3 LYS 39 HE3 LYS 39 6.456 18.429 -2.565 282 HZ1 LYS 39 HZ1 LYS 39 5.809 20.187 -0.971 283 HZ2 LYS 39 HZ2 LYS 39 6.504 20.794 -2.389 284 HZ3 LYS 39 HZ3 LYS 39 7.409 20.737 -0.961 285 H LYS 40 H LYS 40 9.583 15.116 2.899 286 HA LYS 40 HA LYS 40 11.133 17.281 3.843 287 HB2 LYS 40 HB2 LYS 40 9.861 14.883 5.094 288 HB3 LYS 40 HB3 LYS 40 11.015 15.818 6.035 289 HG2 LYS 40 HG2 LYS 40 9.089 16.863 6.638 290 HG3 LYS 40 HG3 LYS 40 9.518 17.833 5.226 291 HD2 LYS 40 HD2 LYS 40 8.007 16.548 3.840 292 HD3 LYS 40 HD3 LYS 40 7.642 15.469 5.188 293 HE2 LYS 40 HE2 LYS 40 6.357 17.037 6.271 294 HE3 LYS 40 HE3 LYS 40 7.195 18.396 5.524 295 HZ1 LYS 40 HZ1 LYS 40 5.622 18.493 3.992 296 HZ2 LYS 40 HZ2 LYS 40 4.795 17.219 4.736 297 HZ3 LYS 40 HZ3 LYS 40 5.925 16.897 3.519 298 H CYS 41 H CYS 41 11.798 13.801 3.614 299 HA CYS 41 HA CYS 41 14.307 13.778 4.816 300 HB2 CYS 41 HB2 CYS 41 13.193 11.707 4.326 301 HB3 CYS 41 HB3 CYS 41 13.179 12.060 2.601 302 H GLN 42 H GLN 42 13.355 14.667 1.561 303 HA GLN 42 HA GLN 42 15.892 14.674 0.361 304 HB2 GLN 42 HB2 GLN 42 13.285 16.011 -0.215 305 HB3 GLN 42 HB3 GLN 42 14.717 16.550 -1.082 306 HG2 GLN 42 HG2 GLN 42 15.081 14.320 -1.940 307 HG3 GLN 42 HG3 GLN 42 13.716 13.713 -1.003 308 HE21 GLN 42 HE21 GLN 42 14.560 14.342 -3.999 309 HE22 GLN 42 HE22 GLN 42 13.066 14.896 -4.667 310 H ASP 43 H ASP 43 14.196 17.090 2.275 311 HA ASP 43 HA ASP 43 16.042 19.201 1.801 312 HB2 ASP 43 HB2 ASP 43 13.827 19.755 2.547 313 HB3 ASP 43 HB3 ASP 43 14.002 18.752 3.984 314 H LEU 44 H LEU 44 15.804 16.645 4.198 315 HA LEU 44 HA LEU 44 17.757 17.630 5.983 316 HB2 LEU 44 HB2 LEU 44 17.101 14.735 5.488 317 HB3 LEU 44 HB3 LEU 44 17.754 15.454 6.958 318 HG LEU 44 HG LEU 44 14.966 15.840 5.872 319 HD11 LEU 44 HD11 LEU 44 14.601 14.757 8.267 320 HD12 LEU 44 HD12 LEU 44 16.172 14.046 7.899 321 HD13 LEU 44 HD13 LEU 44 14.808 13.779 6.813 322 HD21 LEU 44 HD21 LEU 44 16.504 17.169 8.039 323 HD22 LEU 44 HD22 LEU 44 14.801 16.811 8.327 324 HD23 LEU 44 HD23 LEU 44 15.271 17.821 6.960 325 H LEU 45 H LEU 45 17.977 15.188 3.398 326 HA LEU 45 HA LEU 45 20.740 14.733 3.643 327 HB2 LEU 45 HB2 LEU 45 19.017 14.472 1.183 328 HB3 LEU 45 HB3 LEU 45 20.596 13.728 1.430 329 HG LEU 45 HG LEU 45 18.038 13.069 2.888 330 HD11 LEU 45 HD11 LEU 45 17.920 12.038 0.806 331 HD12 LEU 45 HD12 LEU 45 18.613 10.792 1.845 332 HD13 LEU 45 HD13 LEU 45 19.653 11.714 0.759 333 HD21 LEU 45 HD21 LEU 45 19.632 11.150 3.703 334 HD22 LEU 45 HD22 LEU 45 19.578 12.698 4.546 335 HD23 LEU 45 HD23 LEU 45 20.884 12.357 3.411 336 H HIS 46 H HIS 46 18.930 17.254 2.097 337 HA HIS 46 HA HIS 46 21.432 18.355 0.995 338 HB2 HIS 46 HB2 HIS 46 19.385 17.718 -0.540 339 HB3 HIS 46 HB3 HIS 46 18.753 19.263 0.022 340 HD1 HIS 46 HD1 HIS 46 22.078 18.054 -1.406 341 HD2 HIS 46 HD2 HIS 46 19.425 21.240 -1.677 342 HE1 HIS 46 HE1 HIS 46 23.066 19.608 -3.119 Start of MODEL 3 1 H1 ALA 1 H1 ALA 1 0.578 -2.168 -1.416 2 HA ALA 1 HA ALA 1 2.185 0.018 -0.264 3 HB1 ALA 1 HB1 ALA 1 2.584 -1.770 1.577 4 HB2 ALA 1 HB2 ALA 1 1.059 -0.884 1.542 5 HB3 ALA 1 HB3 ALA 1 1.139 -2.527 0.906 6 H ASP 2 H ASP 2 2.937 -1.025 -2.722 7 HA ASP 2 HA ASP 2 4.911 -3.086 -2.375 8 HB2 ASP 2 HB2 ASP 2 4.183 -1.282 -4.681 9 HB3 ASP 2 HB3 ASP 2 5.526 -2.419 -4.761 10 H ASN 3 H ASN 3 7.101 -2.887 -2.223 11 HA ASN 3 HA ASN 3 8.098 -0.299 -1.378 12 HB2 ASN 3 HB2 ASN 3 9.025 -3.115 -1.191 13 HB3 ASN 3 HB3 ASN 3 10.271 -1.870 -1.214 14 HD21 ASN 3 HD21 ASN 3 10.942 -1.583 0.783 15 HD22 ASN 3 HD22 ASN 3 9.936 -1.393 2.175 16 H LYS 4 H LYS 4 8.826 1.098 -2.829 17 HA LYS 4 HA LYS 4 9.663 0.274 -5.454 18 HB2 LYS 4 HB2 LYS 4 9.443 2.924 -4.051 19 HB3 LYS 4 HB3 LYS 4 10.225 2.794 -5.621 20 HG2 LYS 4 HG2 LYS 4 8.283 2.567 -6.709 21 HG3 LYS 4 HG3 LYS 4 7.598 1.508 -5.473 22 HD2 LYS 4 HD2 LYS 4 6.809 3.278 -4.210 23 HD3 LYS 4 HD3 LYS 4 7.967 4.419 -4.898 24 HE2 LYS 4 HE2 LYS 4 6.754 4.592 -6.909 25 HE3 LYS 4 HE3 LYS 4 5.786 3.165 -6.542 26 HZ1 LYS 4 HZ1 LYS 4 5.655 5.508 -4.768 27 HZ2 LYS 4 HZ2 LYS 4 4.489 4.317 -5.055 28 HZ3 LYS 4 HZ3 LYS 4 4.783 5.511 -6.218 29 H CYS 5 H CYS 5 11.218 1.347 -2.495 30 HA CYS 5 HA CYS 5 13.788 1.822 -3.524 31 HB2 CYS 5 HB2 CYS 5 14.554 1.480 -1.179 32 HB3 CYS 5 HB3 CYS 5 13.189 2.585 -1.309 33 H GLU 6 H GLU 6 12.101 -1.112 -2.776 34 HA GLU 6 HA GLU 6 14.188 -2.896 -2.386 35 HB2 GLU 6 HB2 GLU 6 11.806 -3.474 -2.124 36 HB3 GLU 6 HB3 GLU 6 11.601 -3.397 -3.868 37 HG2 GLU 6 HG2 GLU 6 13.315 -5.215 -4.054 38 HG3 GLU 6 HG3 GLU 6 13.238 -5.369 -2.300 39 H ASN 7 H ASN 7 13.045 -1.395 -5.319 40 HA ASN 7 HA ASN 7 14.906 -3.019 -6.909 41 HB2 ASN 7 HB2 ASN 7 13.687 -2.013 -8.873 42 HB3 ASN 7 HB3 ASN 7 12.700 -3.041 -7.838 43 HD21 ASN 7 HD21 ASN 7 13.400 0.234 -8.799 44 HD22 ASN 7 HD22 ASN 7 11.944 0.935 -8.186 45 H SER 8 H SER 8 14.247 0.205 -5.791 46 HA SER 8 HA SER 8 16.326 1.341 -7.500 47 HB2 SER 8 HB2 SER 8 14.316 2.582 -5.617 48 HB3 SER 8 HB3 SER 8 15.597 3.511 -6.395 49 HG SER 8 HG SER 8 13.253 2.565 -7.428 50 H LEU 9 H LEU 9 18.339 1.072 -6.792 51 HA LEU 9 HA LEU 9 19.054 0.571 -4.110 52 HB2 LEU 9 HB2 LEU 9 21.292 0.615 -4.836 53 HB3 LEU 9 HB3 LEU 9 20.354 -0.041 -6.176 54 HG LEU 9 HG LEU 9 20.411 2.519 -6.932 55 HD11 LEU 9 HD11 LEU 9 23.009 2.999 -6.438 56 HD12 LEU 9 HD12 LEU 9 22.547 2.224 -4.924 57 HD13 LEU 9 HD13 LEU 9 21.691 3.664 -5.474 58 HD21 LEU 9 HD21 LEU 9 22.705 1.785 -8.048 59 HD22 LEU 9 HD22 LEU 9 21.161 1.078 -8.524 60 HD23 LEU 9 HD23 LEU 9 22.219 0.216 -7.406 61 H ARG 10 H ARG 10 18.927 3.511 -6.035 62 HA ARG 10 HA ARG 10 20.301 5.191 -4.230 63 HB2 ARG 10 HB2 ARG 10 18.541 5.560 -6.585 64 HB3 ARG 10 HB3 ARG 10 18.662 6.925 -5.483 65 HG2 ARG 10 HG2 ARG 10 21.149 6.775 -5.703 66 HG3 ARG 10 HG3 ARG 10 20.897 5.572 -6.970 67 HD2 ARG 10 HD2 ARG 10 19.341 7.393 -7.999 68 HD3 ARG 10 HD3 ARG 10 20.257 8.491 -6.968 69 HE ARG 10 HE ARG 10 22.177 7.086 -8.271 70 HH11 ARG 10 HH11 ARG 10 19.404 8.920 -9.303 71 HH12 ARG 10 HH12 ARG 10 20.115 9.395 -10.809 72 HH21 ARG 10 HH21 ARG 10 23.125 7.705 -10.251 73 HH22 ARG 10 HH22 ARG 10 22.232 8.703 -11.348 74 H ARG 11 H ARG 11 16.858 4.451 -4.643 75 HA ARG 11 HA ARG 11 15.876 6.242 -2.716 76 HB2 ARG 11 HB2 ARG 11 14.451 5.135 -4.387 77 HB3 ARG 11 HB3 ARG 11 14.723 3.589 -3.593 78 HG2 ARG 11 HG2 ARG 11 12.663 4.200 -2.774 79 HG3 ARG 11 HG3 ARG 11 13.746 4.778 -1.506 80 HD2 ARG 11 HD2 ARG 11 13.436 6.984 -2.056 81 HD3 ARG 11 HD3 ARG 11 13.052 6.620 -3.738 82 HE ARG 11 HE ARG 11 11.084 5.677 -1.866 83 HH11 ARG 11 HH11 ARG 11 12.153 8.375 -3.788 84 HH12 ARG 11 HH12 ARG 11 10.589 9.118 -3.851 85 HH21 ARG 11 HH21 ARG 11 9.020 6.645 -1.942 86 HH22 ARG 11 HH22 ARG 11 8.808 8.133 -2.800 87 H GLU 12 H GLU 12 17.166 2.989 -2.454 88 HA GLU 12 HA GLU 12 16.360 2.568 0.248 89 HB2 GLU 12 HB2 GLU 12 17.066 0.832 -1.547 90 HB3 GLU 12 HB3 GLU 12 18.706 1.198 -1.032 91 HG2 GLU 12 HG2 GLU 12 16.707 0.520 1.053 92 HG3 GLU 12 HG3 GLU 12 17.317 -0.776 0.026 93 H ILE 13 H ILE 13 19.458 3.456 -1.259 94 HA ILE 13 HA ILE 13 20.919 3.711 1.126 95 HB ILE 13 HB ILE 13 21.348 5.154 -1.493 96 HG12 ILE 13 HG12 ILE 13 22.815 2.712 -0.520 97 HG13 ILE 13 HG13 ILE 13 21.312 2.572 -1.425 98 HG21 ILE 13 HG21 ILE 13 23.714 5.293 -0.689 99 HG22 ILE 13 HG22 ILE 13 22.569 6.282 0.215 100 HG23 ILE 13 HG23 ILE 13 23.144 4.758 0.892 101 HD11 ILE 13 HD11 ILE 13 22.343 3.828 -3.271 102 HD12 ILE 13 HD12 ILE 13 23.858 3.866 -2.367 103 HD13 ILE 13 HD13 ILE 13 23.189 2.325 -2.905 104 H ALA 14 H ALA 14 18.858 5.960 -0.613 105 HA ALA 14 HA ALA 14 19.600 8.279 0.855 106 HB1 ALA 14 HB1 ALA 14 18.606 8.661 -1.239 107 HB2 ALA 14 HB2 ALA 14 17.236 7.612 -0.875 108 HB3 ALA 14 HB3 ALA 14 17.397 9.166 -0.058 109 H CYS 15 H CYS 15 16.982 5.914 1.178 110 HA CYS 15 HA CYS 15 15.695 7.226 3.344 111 HB2 CYS 15 HB2 CYS 15 15.485 4.586 2.002 112 HB3 CYS 15 HB3 CYS 15 14.866 4.688 3.647 113 H GLY 16 H GLY 16 18.137 4.684 3.124 114 HA2 GLY 16 HA2 GLY 16 18.214 3.822 5.753 115 HA3 GLY 16 HA3 GLY 16 19.613 3.880 4.690 116 H GLN 17 H GLN 17 19.888 6.610 4.326 117 HA GLN 17 HA GLN 17 21.281 7.342 6.667 118 HB2 GLN 17 HB2 GLN 17 20.479 8.903 4.215 119 HB3 GLN 17 HB3 GLN 17 21.437 9.602 5.514 120 HG2 GLN 17 HG2 GLN 17 23.000 7.581 5.126 121 HG3 GLN 17 HG3 GLN 17 22.170 7.452 3.576 122 HE21 GLN 17 HE21 GLN 17 23.621 8.143 2.149 123 HE22 GLN 17 HE22 GLN 17 24.433 9.666 2.206 124 H CYS 18 H CYS 18 18.331 8.722 5.215 125 HA CYS 18 HA CYS 18 17.759 10.553 7.234 126 HB2 CYS 18 HB2 CYS 18 16.059 9.125 5.212 127 HB3 CYS 18 HB3 CYS 18 15.318 10.182 6.410 128 H ARG 19 H ARG 19 17.150 7.117 7.042 129 HA ARG 19 HA ARG 19 15.243 6.863 9.073 130 HB2 ARG 19 HB2 ARG 19 15.737 5.016 7.595 131 HB3 ARG 19 HB3 ARG 19 17.399 4.950 8.168 132 HG2 ARG 19 HG2 ARG 19 16.515 4.375 10.430 133 HG3 ARG 19 HG3 ARG 19 14.910 4.256 9.706 134 HD2 ARG 19 HD2 ARG 19 16.364 2.703 8.021 135 HD3 ARG 19 HD3 ARG 19 17.202 2.424 9.547 136 HE ARG 19 HE ARG 19 14.336 2.181 9.707 137 HH11 ARG 19 HH11 ARG 19 17.338 0.540 9.063 138 HH12 ARG 19 HH12 ARG 19 16.709 -1.032 9.431 139 HH21 ARG 19 HH21 ARG 19 13.496 0.117 10.194 140 HH22 ARG 19 HH22 ARG 19 14.523 -1.272 10.073 141 H ASP 20 H ASP 20 18.752 7.085 9.201 142 HA ASP 20 HA ASP 20 18.851 6.583 12.043 143 HB2 ASP 20 HB2 ASP 20 20.895 7.305 9.959 144 HB3 ASP 20 HB3 ASP 20 21.297 7.353 11.673 145 H LYS 21 H LYS 21 19.448 9.378 9.923 146 HA LYS 21 HA LYS 21 19.973 11.249 11.931 147 HB2 LYS 21 HB2 LYS 21 18.778 11.606 9.179 148 HB3 LYS 21 HB3 LYS 21 19.264 12.945 10.211 149 HG2 LYS 21 HG2 LYS 21 21.139 10.766 9.328 150 HG3 LYS 21 HG3 LYS 21 20.923 12.288 8.460 151 HD2 LYS 21 HD2 LYS 21 21.756 13.550 10.286 152 HD3 LYS 21 HD3 LYS 21 21.673 12.162 11.374 153 HE2 LYS 21 HE2 LYS 21 23.517 11.127 10.379 154 HE3 LYS 21 HE3 LYS 21 23.402 12.115 8.924 155 HZ1 LYS 21 HZ1 LYS 21 25.164 13.065 10.023 156 HZ2 LYS 21 HZ2 LYS 21 24.501 12.818 11.560 157 HZ3 LYS 21 HZ3 LYS 21 23.890 14.039 10.562 158 H VAL 22 H VAL 22 16.921 10.849 10.120 159 HA VAL 22 HA VAL 22 15.348 12.558 11.611 160 HB VAL 22 HB VAL 22 14.483 9.967 10.318 161 HG11 VAL 22 HG11 VAL 22 12.370 11.688 10.157 162 HG12 VAL 22 HG12 VAL 22 12.547 10.409 11.359 163 HG13 VAL 22 HG13 VAL 22 13.025 12.061 11.750 164 HG21 VAL 22 HG21 VAL 22 14.232 12.721 9.152 165 HG22 VAL 22 HG22 VAL 22 15.680 11.744 8.910 166 HG23 VAL 22 HG23 VAL 22 14.118 11.160 8.338 167 H LYS 23 H LYS 23 16.423 9.332 12.371 168 HA LYS 23 HA LYS 23 16.215 8.025 14.221 169 HB2 LYS 23 HB2 LYS 23 15.721 10.754 15.396 170 HB3 LYS 23 HB3 LYS 23 15.736 9.304 16.392 171 HG2 LYS 23 HG2 LYS 23 18.057 8.933 15.182 172 HG3 LYS 23 HG3 LYS 23 17.969 10.688 15.015 173 HD2 LYS 23 HD2 LYS 23 17.565 9.268 17.639 174 HD3 LYS 23 HD3 LYS 23 19.145 9.825 17.082 175 HE2 LYS 23 HE2 LYS 23 18.504 11.641 18.310 176 HE3 LYS 23 HE3 LYS 23 17.835 12.091 16.742 177 HZ1 LYS 23 HZ1 LYS 23 15.716 11.732 17.436 178 HZ2 LYS 23 HZ2 LYS 23 16.397 12.175 18.920 179 HZ3 LYS 23 HZ3 LYS 23 16.145 10.541 18.559 180 H THR 24 H THR 24 14.116 7.674 12.687 181 HA THR 24 HA THR 24 11.876 7.515 14.581 182 HB THR 24 HB THR 24 11.635 8.359 11.686 183 HG1 THR 24 HG1 THR 24 10.564 10.193 12.955 184 HG21 THR 24 HG21 THR 24 9.186 8.719 12.529 185 HG22 THR 24 HG22 THR 24 9.624 7.498 13.725 186 HG23 THR 24 HG23 THR 24 9.710 7.119 12.005 187 H ASP 25 H ASP 25 11.430 5.441 14.878 188 HA ASP 25 HA ASP 25 12.345 3.360 13.218 189 HB2 ASP 25 HB2 ASP 25 10.081 3.223 15.218 190 HB3 ASP 25 HB3 ASP 25 11.057 1.879 14.631 191 H GLY 26 H GLY 26 11.491 2.371 11.487 192 HA2 GLY 26 HA2 GLY 26 9.787 1.594 10.070 193 HA3 GLY 26 HA3 GLY 26 8.647 2.641 10.902 194 H TYR 27 H TYR 27 10.868 4.793 10.523 195 HA TYR 27 HA TYR 27 9.685 6.206 8.468 196 HB2 TYR 27 HB2 TYR 27 11.319 7.082 10.183 197 HB3 TYR 27 HB3 TYR 27 12.611 6.405 9.197 198 HD1 TYR 27 HD1 TYR 27 9.864 8.890 9.213 199 HD2 TYR 27 HD2 TYR 27 13.415 7.549 7.291 200 HE1 TYR 27 HE1 TYR 27 9.902 10.946 7.864 201 HE2 TYR 27 HE2 TYR 27 13.464 9.602 5.937 202 HH TYR 27 HH TYR 27 12.023 12.278 6.600 203 H PHE 28 H PHE 28 12.485 4.038 8.324 204 HA PHE 28 HA PHE 28 13.201 4.445 5.665 205 HB2 PHE 28 HB2 PHE 28 14.656 3.196 7.104 206 HB3 PHE 28 HB3 PHE 28 13.414 1.986 7.405 207 HD1 PHE 28 HD1 PHE 28 12.892 0.297 5.747 208 HD2 PHE 28 HD2 PHE 28 15.924 3.203 5.054 209 HE1 PHE 28 HE1 PHE 28 13.750 -1.049 3.876 210 HE2 PHE 28 HE2 PHE 28 16.786 1.861 3.181 211 HZ PHE 28 HZ PHE 28 15.700 -0.269 2.590 212 H TYR 29 H TYR 29 10.868 2.168 7.057 213 HA TYR 29 HA TYR 29 10.161 1.033 4.526 214 HB2 TYR 29 HB2 TYR 29 9.885 -0.335 6.473 215 HB3 TYR 29 HB3 TYR 29 8.887 0.882 7.260 216 HD1 TYR 29 HD1 TYR 29 8.976 -1.672 4.608 217 HD2 TYR 29 HD2 TYR 29 6.548 1.071 6.772 218 HE1 TYR 29 HE1 TYR 29 6.960 -2.746 3.697 219 HE2 TYR 29 HE2 TYR 29 4.525 0.004 5.868 220 HH TYR 29 HH TYR 29 4.738 -2.835 3.749 221 H GLU 30 H GLU 30 9.145 3.773 6.366 222 HA GLU 30 HA GLU 30 6.586 4.084 5.121 223 HB2 GLU 30 HB2 GLU 30 7.186 5.019 7.362 224 HB3 GLU 30 HB3 GLU 30 8.238 6.171 6.551 225 HG2 GLU 30 HG2 GLU 30 6.390 7.212 5.468 226 HG3 GLU 30 HG3 GLU 30 5.288 5.949 6.016 227 H CYS 31 H CYS 31 9.676 5.836 4.810 228 HA CYS 31 HA CYS 31 8.881 7.474 2.673 229 HB2 CYS 31 HB2 CYS 31 11.296 7.847 2.316 230 HB3 CYS 31 HB3 CYS 31 10.853 7.976 4.015 231 H CYS 32 H CYS 32 9.984 4.182 2.787 232 HA CYS 32 HA CYS 32 10.784 3.893 0.099 233 HB2 CYS 32 HB2 CYS 32 10.030 2.054 2.312 234 HB3 CYS 32 HB3 CYS 32 9.993 1.401 0.677 235 H THR 33 H THR 33 7.681 4.060 1.600 236 HA THR 33 HA THR 33 6.420 3.520 -1.006 237 HB THR 33 HB THR 33 4.523 2.483 0.070 238 HG1 THR 33 HG1 THR 33 5.874 2.644 2.560 239 HG21 THR 33 HG21 THR 33 6.654 1.155 -0.418 240 HG22 THR 33 HG22 THR 33 5.486 0.425 0.684 241 HG23 THR 33 HG23 THR 33 6.936 1.198 1.322 242 H SER 34 H SER 34 7.248 5.988 0.579 243 HA SER 34 HA SER 34 4.668 7.370 0.322 244 HB2 SER 34 HB2 SER 34 5.280 6.910 2.746 245 HB3 SER 34 HB3 SER 34 6.644 8.005 2.517 246 HG SER 34 HG SER 34 3.892 8.631 2.209 247 H ASP 35 H ASP 35 5.011 8.561 -1.453 248 HA ASP 35 HA ASP 35 7.516 9.610 -2.238 249 HB2 ASP 35 HB2 ASP 35 4.682 10.114 -3.104 250 HB3 ASP 35 HB3 ASP 35 6.007 11.074 -3.756 251 H SER 36 H SER 36 4.856 10.904 -0.355 252 HA SER 36 HA SER 36 5.706 13.607 -0.362 253 HB2 SER 36 HB2 SER 36 4.034 12.167 1.711 254 HB3 SER 36 HB3 SER 36 4.135 13.913 1.483 255 HG SER 36 HG SER 36 2.327 12.592 0.454 256 H THR 37 H THR 37 6.075 11.014 2.048 257 HA THR 37 HA THR 37 7.523 12.423 3.950 258 HB THR 37 HB THR 37 7.926 9.507 3.261 259 HG1 THR 37 HG1 THR 37 6.038 10.701 5.036 260 HG21 THR 37 HG21 THR 37 9.485 9.748 4.876 261 HG22 THR 37 HG22 THR 37 8.096 9.721 5.962 262 HG23 THR 37 HG23 THR 37 8.792 11.261 5.460 263 H PHE 38 H PHE 38 8.522 11.180 0.873 264 HA PHE 38 HA PHE 38 11.319 11.140 1.353 265 HB2 PHE 38 HB2 PHE 38 10.014 10.022 -0.559 266 HB3 PHE 38 HB3 PHE 38 10.054 11.599 -1.341 267 HD1 PHE 38 HD1 PHE 38 12.389 9.219 0.335 268 HD2 PHE 38 HD2 PHE 38 11.754 12.003 -2.822 269 HE1 PHE 38 HE1 PHE 38 14.626 8.713 -0.557 270 HE2 PHE 38 HE2 PHE 38 13.989 11.500 -3.719 271 HZ PHE 38 HZ PHE 38 15.428 9.854 -2.587 272 H LYS 39 H LYS 39 9.056 13.618 0.382 273 HA LYS 39 HA LYS 39 10.741 15.532 -0.687 274 HB2 LYS 39 HB2 LYS 39 8.281 15.852 1.033 275 HB3 LYS 39 HB3 LYS 39 9.081 17.200 0.236 276 HG2 LYS 39 HG2 LYS 39 8.658 16.193 -1.935 277 HG3 LYS 39 HG3 LYS 39 7.896 14.805 -1.154 278 HD2 LYS 39 HD2 LYS 39 6.101 16.158 -1.805 279 HD3 LYS 39 HD3 LYS 39 6.311 16.514 -0.089 280 HE2 LYS 39 HE2 LYS 39 7.866 18.418 -0.978 281 HE3 LYS 39 HE3 LYS 39 6.960 18.192 -2.474 282 HZ1 LYS 39 HZ1 LYS 39 5.013 18.302 -0.609 283 HZ2 LYS 39 HZ2 LYS 39 5.519 19.607 -1.558 284 HZ3 LYS 39 HZ3 LYS 39 6.139 19.406 0.003 285 H LYS 40 H LYS 40 9.790 15.182 2.732 286 HA LYS 40 HA LYS 40 11.451 17.218 3.721 287 HB2 LYS 40 HB2 LYS 40 10.280 14.764 5.028 288 HB3 LYS 40 HB3 LYS 40 11.203 15.967 5.920 289 HG2 LYS 40 HG2 LYS 40 9.060 16.678 6.294 290 HG3 LYS 40 HG3 LYS 40 9.491 17.636 4.876 291 HD2 LYS 40 HD2 LYS 40 8.224 16.292 3.440 292 HD3 LYS 40 HD3 LYS 40 8.145 14.968 4.604 293 HE2 LYS 40 HE2 LYS 40 6.002 16.035 4.531 294 HE3 LYS 40 HE3 LYS 40 6.763 16.425 6.073 295 HZ1 LYS 40 HZ1 LYS 40 5.787 18.190 4.150 296 HZ2 LYS 40 HZ2 LYS 40 7.467 18.383 4.186 297 HZ3 LYS 40 HZ3 LYS 40 6.564 18.565 5.605 298 H CYS 41 H CYS 41 11.964 13.699 3.568 299 HA CYS 41 HA CYS 41 14.479 13.598 4.736 300 HB2 CYS 41 HB2 CYS 41 13.281 11.565 4.296 301 HB3 CYS 41 HB3 CYS 41 13.264 11.885 2.565 302 H GLN 42 H GLN 42 13.558 14.378 1.433 303 HA GLN 42 HA GLN 42 16.148 14.323 0.311 304 HB2 GLN 42 HB2 GLN 42 13.539 15.564 -0.472 305 HB3 GLN 42 HB3 GLN 42 15.000 16.002 -1.348 306 HG2 GLN 42 HG2 GLN 42 15.379 13.575 -1.777 307 HG3 GLN 42 HG3 GLN 42 13.796 13.262 -1.066 308 HE21 GLN 42 HE21 GLN 42 11.989 14.560 -2.052 309 HE22 GLN 42 HE22 GLN 42 11.996 14.724 -3.772 310 H ASP 43 H ASP 43 14.352 16.777 2.050 311 HA ASP 43 HA ASP 43 16.097 18.941 1.432 312 HB2 ASP 43 HB2 ASP 43 13.654 18.963 2.362 313 HB3 ASP 43 HB3 ASP 43 14.444 18.847 3.933 314 H LEU 44 H LEU 44 15.880 16.636 4.100 315 HA LEU 44 HA LEU 44 17.801 17.787 5.780 316 HB2 LEU 44 HB2 LEU 44 17.236 14.846 5.458 317 HB3 LEU 44 HB3 LEU 44 17.925 15.647 6.868 318 HG LEU 44 HG LEU 44 15.090 15.864 5.864 319 HD11 LEU 44 HD11 LEU 44 14.999 15.075 8.461 320 HD12 LEU 44 HD12 LEU 44 16.456 14.256 7.897 321 HD13 LEU 44 HD13 LEU 44 14.919 13.987 7.075 322 HD21 LEU 44 HD21 LEU 44 15.832 18.019 6.705 323 HD22 LEU 44 HD22 LEU 44 16.432 17.258 8.178 324 HD23 LEU 44 HD23 LEU 44 14.702 17.273 7.835 325 H LEU 45 H LEU 45 18.166 15.191 3.368 326 HA LEU 45 HA LEU 45 20.937 14.867 3.661 327 HB2 LEU 45 HB2 LEU 45 19.295 14.430 1.172 328 HB3 LEU 45 HB3 LEU 45 20.871 13.726 1.527 329 HG LEU 45 HG LEU 45 18.369 13.151 3.108 330 HD11 LEU 45 HD11 LEU 45 17.813 12.133 1.144 331 HD12 LEU 45 HD12 LEU 45 18.790 10.859 1.873 332 HD13 LEU 45 HD13 LEU 45 19.492 11.917 0.649 333 HD21 LEU 45 HD21 LEU 45 19.592 11.658 4.325 334 HD22 LEU 45 HD22 LEU 45 20.839 12.862 3.998 335 HD23 LEU 45 HD23 LEU 45 20.761 11.389 3.031 336 H HIS 46 H HIS 46 19.063 17.250 1.986 337 HA HIS 46 HA HIS 46 21.463 18.281 0.644 338 HB2 HIS 46 HB2 HIS 46 18.518 18.723 0.200 339 HB3 HIS 46 HB3 HIS 46 19.724 19.803 -0.493 340 HD1 HIS 46 HD1 HIS 46 18.312 18.658 -2.658 341 HD2 HIS 46 HD2 HIS 46 21.235 16.414 -0.739 342 HE1 HIS 46 HE1 HIS 46 18.959 16.858 -4.292 Start of MODEL 4 1 H1 ALA 1 H1 ALA 1 0.108 -1.408 -1.927 2 HA ALA 1 HA ALA 1 2.048 0.565 -0.913 3 HB1 ALA 1 HB1 ALA 1 1.303 -2.075 0.338 4 HB2 ALA 1 HB2 ALA 1 2.369 -0.845 1.016 5 HB3 ALA 1 HB3 ALA 1 0.649 -0.510 0.821 6 H ASP 2 H ASP 2 3.372 0.351 -2.779 7 HA ASP 2 HA ASP 2 4.733 -2.247 -3.032 8 HB2 ASP 2 HB2 ASP 2 4.232 -0.030 -5.004 9 HB3 ASP 2 HB3 ASP 2 5.509 -1.214 -5.271 10 H ASN 3 H ASN 3 6.856 -2.402 -2.613 11 HA ASN 3 HA ASN 3 8.195 -0.157 -1.420 12 HB2 ASN 3 HB2 ASN 3 8.749 -3.059 -1.760 13 HB3 ASN 3 HB3 ASN 3 10.138 -2.001 -1.529 14 HD21 ASN 3 HD21 ASN 3 9.356 -4.000 0.267 15 HD22 ASN 3 HD22 ASN 3 8.877 -3.245 1.745 16 H LYS 4 H LYS 4 9.101 1.376 -2.613 17 HA LYS 4 HA LYS 4 9.937 0.901 -5.327 18 HB2 LYS 4 HB2 LYS 4 9.915 3.304 -3.521 19 HB3 LYS 4 HB3 LYS 4 10.745 3.347 -5.071 20 HG2 LYS 4 HG2 LYS 4 8.833 3.452 -6.241 21 HG3 LYS 4 HG3 LYS 4 7.989 2.335 -5.164 22 HD2 LYS 4 HD2 LYS 4 7.301 4.005 -3.750 23 HD3 LYS 4 HD3 LYS 4 8.666 5.051 -4.147 24 HE2 LYS 4 HE2 LYS 4 6.616 4.423 -6.229 25 HE3 LYS 4 HE3 LYS 4 6.271 5.639 -5.000 26 HZ1 LYS 4 HZ1 LYS 4 8.457 5.654 -6.999 27 HZ2 LYS 4 HZ2 LYS 4 8.425 6.702 -5.672 28 HZ3 LYS 4 HZ3 LYS 4 7.195 6.768 -6.832 29 H CYS 5 H CYS 5 11.429 1.024 -2.203 30 HA CYS 5 HA CYS 5 14.095 1.501 -3.073 31 HB2 CYS 5 HB2 CYS 5 13.148 0.129 -0.548 32 HB3 CYS 5 HB3 CYS 5 14.748 0.811 -0.826 33 H GLU 6 H GLU 6 12.073 -1.307 -2.912 34 HA GLU 6 HA GLU 6 14.060 -3.303 -2.876 35 HB2 GLU 6 HB2 GLU 6 11.802 -3.917 -2.391 36 HB3 GLU 6 HB3 GLU 6 11.235 -3.292 -3.933 37 HG2 GLU 6 HG2 GLU 6 11.282 -5.693 -3.995 38 HG3 GLU 6 HG3 GLU 6 12.503 -5.049 -5.090 39 H ASN 7 H ASN 7 12.756 -1.320 -5.430 40 HA ASN 7 HA ASN 7 14.297 -2.829 -7.425 41 HB2 ASN 7 HB2 ASN 7 12.085 -0.793 -7.765 42 HB3 ASN 7 HB3 ASN 7 12.964 -1.538 -9.097 43 HD21 ASN 7 HD21 ASN 7 10.397 -1.869 -9.249 44 HD22 ASN 7 HD22 ASN 7 9.897 -3.451 -8.766 45 H SER 8 H SER 8 14.011 0.253 -5.837 46 HA SER 8 HA SER 8 16.138 1.363 -7.535 47 HB2 SER 8 HB2 SER 8 13.846 2.562 -6.982 48 HB3 SER 8 HB3 SER 8 14.693 3.014 -5.503 49 HG SER 8 HG SER 8 16.380 3.835 -6.906 50 H LEU 9 H LEU 9 18.111 1.028 -6.762 51 HA LEU 9 HA LEU 9 18.676 0.401 -4.059 52 HB2 LEU 9 HB2 LEU 9 20.945 0.325 -4.694 53 HB3 LEU 9 HB3 LEU 9 20.021 -0.266 -6.074 54 HG LEU 9 HG LEU 9 20.258 2.307 -6.784 55 HD11 LEU 9 HD11 LEU 9 22.923 2.473 -6.183 56 HD12 LEU 9 HD12 LEU 9 22.227 1.881 -4.675 57 HD13 LEU 9 HD13 LEU 9 21.634 3.380 -5.391 58 HD21 LEU 9 HD21 LEU 9 22.442 1.489 -7.946 59 HD22 LEU 9 HD22 LEU 9 20.898 0.735 -8.343 60 HD23 LEU 9 HD23 LEU 9 22.013 -0.067 -7.235 61 H ARG 10 H ARG 10 18.822 3.374 -5.934 62 HA ARG 10 HA ARG 10 20.232 4.939 -4.067 63 HB2 ARG 10 HB2 ARG 10 18.532 5.454 -6.439 64 HB3 ARG 10 HB3 ARG 10 18.714 6.788 -5.308 65 HG2 ARG 10 HG2 ARG 10 21.183 6.527 -5.500 66 HG3 ARG 10 HG3 ARG 10 20.904 5.330 -6.767 67 HD2 ARG 10 HD2 ARG 10 19.431 7.245 -7.800 68 HD3 ARG 10 HD3 ARG 10 20.449 8.276 -6.796 69 HE ARG 10 HE ARG 10 22.144 7.949 -8.284 70 HH11 ARG 10 HH11 ARG 10 19.827 5.378 -8.661 71 HH12 ARG 10 HH12 ARG 10 20.624 4.685 -10.034 72 HH21 ARG 10 HH21 ARG 10 23.203 7.045 -10.090 73 HH22 ARG 10 HH22 ARG 10 22.545 5.633 -10.845 74 H ARG 11 H ARG 11 16.761 4.399 -4.547 75 HA ARG 11 HA ARG 11 15.846 6.204 -2.600 76 HB2 ARG 11 HB2 ARG 11 14.474 5.056 -4.390 77 HB3 ARG 11 HB3 ARG 11 14.492 3.621 -3.375 78 HG2 ARG 11 HG2 ARG 11 12.472 4.604 -2.843 79 HG3 ARG 11 HG3 ARG 11 13.532 5.177 -1.554 80 HD2 ARG 11 HD2 ARG 11 12.266 7.044 -2.310 81 HD3 ARG 11 HD3 ARG 11 13.911 7.248 -2.912 82 HE ARG 11 HE ARG 11 12.499 5.954 -4.906 83 HH11 ARG 11 HH11 ARG 11 12.352 8.997 -3.222 84 HH12 ARG 11 HH12 ARG 11 11.663 9.854 -4.561 85 HH21 ARG 11 HH21 ARG 11 11.592 7.070 -6.676 86 HH22 ARG 11 HH22 ARG 11 11.230 8.757 -6.525 87 H GLU 12 H GLU 12 16.958 2.883 -2.384 88 HA GLU 12 HA GLU 12 16.083 2.452 0.295 89 HB2 GLU 12 HB2 GLU 12 16.735 0.718 -1.527 90 HB3 GLU 12 HB3 GLU 12 18.379 0.986 -0.967 91 HG2 GLU 12 HG2 GLU 12 17.497 0.449 1.361 92 HG3 GLU 12 HG3 GLU 12 16.057 -0.155 0.544 93 H ILE 13 H ILE 13 19.238 3.236 -1.146 94 HA ILE 13 HA ILE 13 20.671 3.359 1.271 95 HB ILE 13 HB ILE 13 21.222 4.828 -1.310 96 HG12 ILE 13 HG12 ILE 13 22.520 2.282 -0.358 97 HG13 ILE 13 HG13 ILE 13 21.047 2.260 -1.321 98 HG21 ILE 13 HG21 ILE 13 23.638 4.381 -0.153 99 HG22 ILE 13 HG22 ILE 13 22.733 5.888 -0.033 100 HG23 ILE 13 HG23 ILE 13 22.629 4.693 1.259 101 HD11 ILE 13 HD11 ILE 13 23.168 1.957 -2.601 102 HD12 ILE 13 HD12 ILE 13 22.143 3.278 -3.162 103 HD13 ILE 13 HD13 ILE 13 23.577 3.623 -2.195 104 H ALA 14 H ALA 14 18.668 5.689 -0.394 105 HA ALA 14 HA ALA 14 19.528 7.981 1.052 106 HB1 ALA 14 HB1 ALA 14 18.371 8.920 -0.593 107 HB2 ALA 14 HB2 ALA 14 17.615 7.380 -1.004 108 HB3 ALA 14 HB3 ALA 14 16.889 8.420 0.222 109 H CYS 15 H CYS 15 16.684 5.861 1.370 110 HA CYS 15 HA CYS 15 15.567 7.145 3.600 111 HB2 CYS 15 HB2 CYS 15 15.281 4.457 2.340 112 HB3 CYS 15 HB3 CYS 15 14.634 4.680 3.962 113 H GLY 16 H GLY 16 18.041 4.667 3.321 114 HA2 GLY 16 HA2 GLY 16 18.136 3.770 5.958 115 HA3 GLY 16 HA3 GLY 16 19.509 3.808 4.861 116 H GLN 17 H GLN 17 19.790 6.541 4.478 117 HA GLN 17 HA GLN 17 21.251 7.265 6.784 118 HB2 GLN 17 HB2 GLN 17 20.415 8.824 4.342 119 HB3 GLN 17 HB3 GLN 17 21.415 9.514 5.614 120 HG2 GLN 17 HG2 GLN 17 22.954 7.496 5.204 121 HG3 GLN 17 HG3 GLN 17 22.067 7.318 3.692 122 HE21 GLN 17 HE21 GLN 17 22.636 8.532 2.008 123 HE22 GLN 17 HE22 GLN 17 23.772 9.833 2.056 124 H CYS 18 H CYS 18 18.321 8.731 5.372 125 HA CYS 18 HA CYS 18 17.815 10.545 7.423 126 HB2 CYS 18 HB2 CYS 18 16.160 9.262 5.299 127 HB3 CYS 18 HB3 CYS 18 15.327 10.125 6.588 128 H ARG 19 H ARG 19 17.101 7.133 7.179 129 HA ARG 19 HA ARG 19 15.177 6.864 9.169 130 HB2 ARG 19 HB2 ARG 19 15.782 5.026 7.693 131 HB3 ARG 19 HB3 ARG 19 17.393 4.961 8.393 132 HG2 ARG 19 HG2 ARG 19 16.267 4.444 10.599 133 HG3 ARG 19 HG3 ARG 19 14.784 4.211 9.672 134 HD2 ARG 19 HD2 ARG 19 15.491 2.080 9.534 135 HD3 ARG 19 HD3 ARG 19 16.514 2.704 8.241 136 HE ARG 19 HE ARG 19 17.859 3.000 10.683 137 HH11 ARG 19 HH11 ARG 19 16.789 0.504 8.507 138 HH12 ARG 19 HH12 ARG 19 18.051 -0.600 8.944 139 HH21 ARG 19 HH21 ARG 19 19.526 1.557 11.267 140 HH22 ARG 19 HH22 ARG 19 19.607 0.000 10.515 141 H ASP 20 H ASP 20 18.676 7.133 9.412 142 HA ASP 20 HA ASP 20 18.690 6.646 12.258 143 HB2 ASP 20 HB2 ASP 20 20.819 7.479 10.289 144 HB3 ASP 20 HB3 ASP 20 21.126 7.362 12.020 145 H LYS 21 H LYS 21 19.245 9.440 10.132 146 HA LYS 21 HA LYS 21 19.729 11.341 12.116 147 HB2 LYS 21 HB2 LYS 21 18.338 11.814 9.474 148 HB3 LYS 21 HB3 LYS 21 19.187 13.012 10.443 149 HG2 LYS 21 HG2 LYS 21 21.287 11.782 10.081 150 HG3 LYS 21 HG3 LYS 21 20.418 10.640 9.054 151 HD2 LYS 21 HD2 LYS 21 19.942 12.319 7.444 152 HD3 LYS 21 HD3 LYS 21 20.470 13.606 8.531 153 HE2 LYS 21 HE2 LYS 21 22.749 12.353 8.470 154 HE3 LYS 21 HE3 LYS 21 22.105 11.622 7.000 155 HZ1 LYS 21 HZ1 LYS 21 22.980 14.347 7.485 156 HZ2 LYS 21 HZ2 LYS 21 21.585 14.187 6.542 157 HZ3 LYS 21 HZ3 LYS 21 23.021 13.433 6.062 158 H VAL 22 H VAL 22 16.664 10.821 10.358 159 HA VAL 22 HA VAL 22 15.065 12.497 11.868 160 HB VAL 22 HB VAL 22 14.190 9.873 10.654 161 HG11 VAL 22 HG11 VAL 22 12.132 11.612 10.339 162 HG12 VAL 22 HG12 VAL 22 12.273 10.464 11.672 163 HG13 VAL 22 HG13 VAL 22 12.786 12.138 11.889 164 HG21 VAL 22 HG21 VAL 22 15.288 12.161 9.396 165 HG22 VAL 22 HG22 VAL 22 14.583 10.730 8.643 166 HG23 VAL 22 HG23 VAL 22 13.565 12.119 9.023 167 H LYS 23 H LYS 23 16.265 9.321 12.622 168 HA LYS 23 HA LYS 23 16.110 8.000 14.468 169 HB2 LYS 23 HB2 LYS 23 15.636 10.739 15.598 170 HB3 LYS 23 HB3 LYS 23 15.535 9.324 16.637 171 HG2 LYS 23 HG2 LYS 23 17.879 8.783 15.582 172 HG3 LYS 23 HG3 LYS 23 17.895 10.523 15.284 173 HD2 LYS 23 HD2 LYS 23 17.192 10.682 17.787 174 HD3 LYS 23 HD3 LYS 23 17.836 9.041 17.883 175 HE2 LYS 23 HE2 LYS 23 19.680 10.324 18.430 176 HE3 LYS 23 HE3 LYS 23 19.910 10.062 16.702 177 HZ1 LYS 23 HZ1 LYS 23 18.463 12.313 16.717 178 HZ2 LYS 23 HZ2 LYS 23 20.153 12.275 16.667 179 HZ3 LYS 23 HZ3 LYS 23 19.356 12.510 18.140 180 H THR 24 H THR 24 13.987 7.630 12.941 181 HA THR 24 HA THR 24 11.793 7.357 14.874 182 HB THR 24 HB THR 24 11.462 8.283 12.013 183 HG1 THR 24 HG1 THR 24 10.932 9.576 14.501 184 HG21 THR 24 HG21 THR 24 9.663 6.774 12.629 185 HG22 THR 24 HG22 THR 24 9.061 8.430 12.583 186 HG23 THR 24 HG23 THR 24 9.402 7.658 14.131 187 H ASP 25 H ASP 25 11.407 5.264 15.113 188 HA ASP 25 HA ASP 25 12.342 3.257 13.378 189 HB2 ASP 25 HB2 ASP 25 11.184 1.704 14.778 190 HB3 ASP 25 HB3 ASP 25 11.783 2.989 15.824 191 H GLY 26 H GLY 26 11.517 2.356 11.596 192 HA2 GLY 26 HA2 GLY 26 9.800 1.559 10.189 193 HA3 GLY 26 HA3 GLY 26 8.654 2.577 11.049 194 H TYR 27 H TYR 27 10.820 4.775 10.719 195 HA TYR 27 HA TYR 27 9.619 6.196 8.677 196 HB2 TYR 27 HB2 TYR 27 11.163 7.134 10.403 197 HB3 TYR 27 HB3 TYR 27 12.515 6.441 9.515 198 HD1 TYR 27 HD1 TYR 27 9.843 8.979 9.408 199 HD2 TYR 27 HD2 TYR 27 13.356 7.480 7.535 200 HE1 TYR 27 HE1 TYR 27 9.957 11.004 8.016 201 HE2 TYR 27 HE2 TYR 27 13.481 9.501 6.138 202 HH TYR 27 HH TYR 27 10.905 11.806 6.008 203 H PHE 28 H PHE 28 12.524 4.162 8.529 204 HA PHE 28 HA PHE 28 13.256 4.626 5.896 205 HB2 PHE 28 HB2 PHE 28 14.714 3.375 7.331 206 HB3 PHE 28 HB3 PHE 28 13.495 2.128 7.578 207 HD1 PHE 28 HD1 PHE 28 13.015 0.496 5.838 208 HD2 PHE 28 HD2 PHE 28 16.050 3.438 5.339 209 HE1 PHE 28 HE1 PHE 28 13.940 -0.784 3.951 210 HE2 PHE 28 HE2 PHE 28 16.979 2.164 3.450 211 HZ PHE 28 HZ PHE 28 15.924 0.051 2.753 212 H TYR 29 H TYR 29 10.962 2.249 7.185 213 HA TYR 29 HA TYR 29 10.326 1.171 4.611 214 HB2 TYR 29 HB2 TYR 29 10.091 -0.194 6.621 215 HB3 TYR 29 HB3 TYR 29 8.894 0.924 7.265 216 HD1 TYR 29 HD1 TYR 29 9.479 -1.143 4.203 217 HD2 TYR 29 HD2 TYR 29 6.671 0.359 7.025 218 HE1 TYR 29 HE1 TYR 29 7.695 -2.433 3.106 219 HE2 TYR 29 HE2 TYR 29 4.879 -0.928 5.936 220 HH TYR 29 HH TYR 29 5.511 -3.349 3.608 221 H GLU 30 H GLU 30 9.201 3.823 6.518 222 HA GLU 30 HA GLU 30 6.652 4.103 5.256 223 HB2 GLU 30 HB2 GLU 30 7.231 5.012 7.519 224 HB3 GLU 30 HB3 GLU 30 8.241 6.211 6.724 225 HG2 GLU 30 HG2 GLU 30 6.107 6.836 5.431 226 HG3 GLU 30 HG3 GLU 30 5.264 5.943 6.695 227 H CYS 31 H CYS 31 9.701 5.932 4.991 228 HA CYS 31 HA CYS 31 8.867 7.579 2.868 229 HB2 CYS 31 HB2 CYS 31 11.290 8.014 2.537 230 HB3 CYS 31 HB3 CYS 31 10.790 8.171 4.217 231 H CYS 32 H CYS 32 10.094 4.330 2.960 232 HA CYS 32 HA CYS 32 10.932 4.112 0.272 233 HB2 CYS 32 HB2 CYS 32 10.285 2.227 2.473 234 HB3 CYS 32 HB3 CYS 32 10.242 1.577 0.837 235 H THR 33 H THR 33 7.817 4.094 1.765 236 HA THR 33 HA THR 33 6.596 3.487 -0.847 237 HB THR 33 HB THR 33 4.716 2.426 0.259 238 HG1 THR 33 HG1 THR 33 4.720 2.154 2.516 239 HG21 THR 33 HG21 THR 33 6.808 1.111 -0.278 240 HG22 THR 33 HG22 THR 33 5.753 0.400 0.943 241 HG23 THR 33 HG23 THR 33 7.226 1.239 1.430 242 H SER 34 H SER 34 7.325 6.017 0.688 243 HA SER 34 HA SER 34 4.699 7.300 0.385 244 HB2 SER 34 HB2 SER 34 6.655 7.825 2.637 245 HB3 SER 34 HB3 SER 34 5.165 8.723 2.348 246 HG SER 34 HG SER 34 4.203 7.235 3.455 247 H ASP 35 H ASP 35 5.009 8.465 -1.412 248 HA ASP 35 HA ASP 35 7.480 9.584 -2.209 249 HB2 ASP 35 HB2 ASP 35 4.634 9.996 -3.096 250 HB3 ASP 35 HB3 ASP 35 5.949 10.950 -3.777 251 H SER 36 H SER 36 4.783 10.811 -0.342 252 HA SER 36 HA SER 36 5.600 13.544 -0.398 253 HB2 SER 36 HB2 SER 36 3.906 13.895 1.306 254 HB3 SER 36 HB3 SER 36 3.265 12.811 0.071 255 HG SER 36 HG SER 36 3.309 12.363 2.617 256 H THR 37 H THR 37 5.907 10.936 1.994 257 HA THR 37 HA THR 37 7.191 12.374 4.003 258 HB THR 37 HB THR 37 7.757 9.482 3.345 259 HG1 THR 37 HG1 THR 37 5.613 10.585 4.872 260 HG21 THR 37 HG21 THR 37 9.098 9.766 5.132 261 HG22 THR 37 HG22 THR 37 7.597 9.711 6.056 262 HG23 THR 37 HG23 THR 37 8.304 11.265 5.613 263 H PHE 38 H PHE 38 8.396 11.171 0.983 264 HA PHE 38 HA PHE 38 11.164 11.224 1.644 265 HB2 PHE 38 HB2 PHE 38 9.988 10.027 -0.324 266 HB3 PHE 38 HB3 PHE 38 10.089 11.583 -1.141 267 HD1 PHE 38 HD1 PHE 38 12.222 9.122 0.664 268 HD2 PHE 38 HD2 PHE 38 11.965 12.086 -2.380 269 HE1 PHE 38 HE1 PHE 38 14.523 8.601 -0.033 270 HE2 PHE 38 HE2 PHE 38 14.266 11.568 -3.083 271 HZ PHE 38 HZ PHE 38 15.548 9.825 -1.908 272 H LYS 39 H LYS 39 8.876 13.587 0.467 273 HA LYS 39 HA LYS 39 10.542 15.538 -0.557 274 HB2 LYS 39 HB2 LYS 39 8.055 15.948 1.115 275 HB3 LYS 39 HB3 LYS 39 8.793 17.156 0.071 276 HG2 LYS 39 HG2 LYS 39 8.459 15.262 -1.745 277 HG3 LYS 39 HG3 LYS 39 7.185 14.765 -0.629 278 HD2 LYS 39 HD2 LYS 39 6.104 16.882 -0.798 279 HD3 LYS 39 HD3 LYS 39 7.471 17.578 -1.671 280 HE2 LYS 39 HE2 LYS 39 6.948 15.630 -3.364 281 HE3 LYS 39 HE3 LYS 39 5.350 15.714 -2.623 282 HZ1 LYS 39 HZ1 LYS 39 4.932 17.720 -3.535 283 HZ2 LYS 39 HZ2 LYS 39 6.058 17.204 -4.687 284 HZ3 LYS 39 HZ3 LYS 39 6.538 18.243 -3.441 285 H LYS 40 H LYS 40 9.645 14.960 2.824 286 HA LYS 40 HA LYS 40 11.057 17.175 3.883 287 HB2 LYS 40 HB2 LYS 40 9.918 14.654 5.036 288 HB3 LYS 40 HB3 LYS 40 10.950 15.677 6.027 289 HG2 LYS 40 HG2 LYS 40 8.904 16.519 6.567 290 HG3 LYS 40 HG3 LYS 40 9.315 17.563 5.204 291 HD2 LYS 40 HD2 LYS 40 8.118 15.661 3.826 292 HD3 LYS 40 HD3 LYS 40 7.334 15.343 5.375 293 HE2 LYS 40 HE2 LYS 40 7.456 18.137 4.330 294 HE3 LYS 40 HE3 LYS 40 6.272 17.014 3.663 295 HZ1 LYS 40 HZ1 LYS 40 5.561 16.598 6.010 296 HZ2 LYS 40 HZ2 LYS 40 5.229 18.152 5.431 297 HZ3 LYS 40 HZ3 LYS 40 6.533 17.901 6.479 298 H CYS 41 H CYS 41 11.869 13.708 3.741 299 HA CYS 41 HA CYS 41 14.391 13.858 4.906 300 HB2 CYS 41 HB2 CYS 41 13.364 11.717 4.547 301 HB3 CYS 41 HB3 CYS 41 13.309 11.975 2.806 302 H GLN 42 H GLN 42 13.366 14.519 1.618 303 HA GLN 42 HA GLN 42 15.819 14.528 0.315 304 HB2 GLN 42 HB2 GLN 42 13.205 15.876 -0.118 305 HB3 GLN 42 HB3 GLN 42 14.588 16.495 -1.011 306 HG2 GLN 42 HG2 GLN 42 14.996 14.203 -1.864 307 HG3 GLN 42 HG3 GLN 42 13.511 13.687 -1.067 308 HE21 GLN 42 HE21 GLN 42 14.595 14.193 -3.960 309 HE22 GLN 42 HE22 GLN 42 13.241 14.937 -4.734 310 H ASP 43 H ASP 43 14.287 17.033 2.267 311 HA ASP 43 HA ASP 43 16.228 19.042 1.714 312 HB2 ASP 43 HB2 ASP 43 13.912 19.499 2.539 313 HB3 ASP 43 HB3 ASP 43 14.386 18.844 4.104 314 H LEU 44 H LEU 44 15.836 16.626 4.253 315 HA LEU 44 HA LEU 44 17.824 17.505 6.003 316 HB2 LEU 44 HB2 LEU 44 17.094 14.639 5.432 317 HB3 LEU 44 HB3 LEU 44 17.829 15.274 6.902 318 HG LEU 44 HG LEU 44 15.010 15.734 5.936 319 HD11 LEU 44 HD11 LEU 44 15.840 14.517 8.539 320 HD12 LEU 44 HD12 LEU 44 15.752 13.537 7.076 321 HD13 LEU 44 HD13 LEU 44 14.313 14.366 7.669 322 HD21 LEU 44 HD21 LEU 44 16.683 17.288 7.724 323 HD22 LEU 44 HD22 LEU 44 15.230 16.687 8.524 324 HD23 LEU 44 HD23 LEU 44 15.093 17.657 7.056 325 H LEU 45 H LEU 45 18.055 15.107 3.378 326 HA LEU 45 HA LEU 45 20.841 14.699 3.652 327 HB2 LEU 45 HB2 LEU 45 19.029 14.249 1.286 328 HB3 LEU 45 HB3 LEU 45 20.684 13.657 1.418 329 HG LEU 45 HG LEU 45 18.365 12.829 3.163 330 HD11 LEU 45 HD11 LEU 45 19.183 10.589 1.933 331 HD12 LEU 45 HD12 LEU 45 19.532 11.769 0.670 332 HD13 LEU 45 HD13 LEU 45 17.897 11.624 1.314 333 HD21 LEU 45 HD21 LEU 45 20.495 11.029 3.381 334 HD22 LEU 45 HD22 LEU 45 19.909 12.151 4.609 335 HD23 LEU 45 HD23 LEU 45 21.213 12.634 3.523 336 H HIS 46 H HIS 46 18.936 17.084 2.002 337 HA HIS 46 HA HIS 46 21.340 18.135 0.675 338 HB2 HIS 46 HB2 HIS 46 19.436 17.707 -0.811 339 HB3 HIS 46 HB3 HIS 46 18.423 18.761 0.170 340 HD1 HIS 46 HD1 HIS 46 18.211 21.052 -0.717 341 HD2 HIS 46 HD2 HIS 46 21.778 19.272 -1.889 342 HE1 HIS 46 HE1 HIS 46 19.338 22.727 -2.217 Start of MODEL 5 1 H1 ALA 1 H1 ALA 1 1.387 -3.848 -0.272 2 HA ALA 1 HA ALA 1 1.673 -1.023 -0.705 3 HB1 ALA 1 HB1 ALA 1 3.695 -1.582 1.217 4 HB2 ALA 1 HB2 ALA 1 2.409 -0.376 1.284 5 HB3 ALA 1 HB3 ALA 1 2.128 -2.000 1.912 6 H ASP 2 H ASP 2 3.472 -0.530 -1.909 7 HA ASP 2 HA ASP 2 5.177 -2.814 -2.659 8 HB2 ASP 2 HB2 ASP 2 4.122 -0.503 -4.274 9 HB3 ASP 2 HB3 ASP 2 5.527 -1.425 -4.802 10 H ASN 3 H ASN 3 7.246 -2.671 -2.122 11 HA ASN 3 HA ASN 3 8.305 -0.243 -1.000 12 HB2 ASN 3 HB2 ASN 3 9.213 -3.062 -1.269 13 HB3 ASN 3 HB3 ASN 3 10.462 -1.833 -1.091 14 HD21 ASN 3 HD21 ASN 3 11.137 -1.899 0.927 15 HD22 ASN 3 HD22 ASN 3 10.132 -1.925 2.332 16 H LYS 4 H LYS 4 8.505 1.294 -2.581 17 HA LYS 4 HA LYS 4 9.452 0.903 -5.179 18 HB2 LYS 4 HB2 LYS 4 9.703 3.395 -3.484 19 HB3 LYS 4 HB3 LYS 4 9.813 3.322 -5.238 20 HG2 LYS 4 HG2 LYS 4 7.351 2.342 -3.864 21 HG3 LYS 4 HG3 LYS 4 7.603 4.073 -4.106 22 HD2 LYS 4 HD2 LYS 4 8.206 3.076 -6.571 23 HD3 LYS 4 HD3 LYS 4 6.936 1.971 -6.041 24 HE2 LYS 4 HE2 LYS 4 5.716 4.184 -5.359 25 HE3 LYS 4 HE3 LYS 4 6.818 4.914 -6.526 26 HZ1 LYS 4 HZ1 LYS 4 5.576 4.169 -8.183 27 HZ2 LYS 4 HZ2 LYS 4 4.432 3.633 -7.059 28 HZ3 LYS 4 HZ3 LYS 4 5.636 2.579 -7.607 29 H CYS 5 H CYS 5 11.146 1.262 -2.160 30 HA CYS 5 HA CYS 5 13.702 1.843 -3.305 31 HB2 CYS 5 HB2 CYS 5 14.564 1.362 -1.031 32 HB3 CYS 5 HB3 CYS 5 13.223 2.504 -1.019 33 H GLU 6 H GLU 6 11.886 -1.032 -2.677 34 HA GLU 6 HA GLU 6 13.945 -2.920 -2.514 35 HB2 GLU 6 HB2 GLU 6 11.606 -3.441 -1.992 36 HB3 GLU 6 HB3 GLU 6 11.175 -3.238 -3.684 37 HG2 GLU 6 HG2 GLU 6 11.425 -5.451 -3.791 38 HG3 GLU 6 HG3 GLU 6 13.148 -5.087 -3.867 39 H ASN 7 H ASN 7 12.481 -1.320 -5.262 40 HA ASN 7 HA ASN 7 14.060 -2.952 -7.114 41 HB2 ASN 7 HB2 ASN 7 11.689 -2.665 -7.660 42 HB3 ASN 7 HB3 ASN 7 11.888 -0.915 -7.656 43 HD21 ASN 7 HD21 ASN 7 11.737 -0.224 -9.661 44 HD22 ASN 7 HD22 ASN 7 12.524 -0.914 -11.035 45 H SER 8 H SER 8 13.821 0.244 -5.774 46 HA SER 8 HA SER 8 15.879 1.232 -7.620 47 HB2 SER 8 HB2 SER 8 13.807 2.549 -5.917 48 HB3 SER 8 HB3 SER 8 15.286 3.439 -6.277 49 HG SER 8 HG SER 8 13.370 3.570 -7.787 50 H LEU 9 H LEU 9 17.909 1.056 -6.969 51 HA LEU 9 HA LEU 9 18.650 0.458 -4.297 52 HB2 LEU 9 HB2 LEU 9 20.867 0.412 -5.065 53 HB3 LEU 9 HB3 LEU 9 19.886 -0.168 -6.410 54 HG LEU 9 HG LEU 9 20.045 2.405 -7.102 55 HD11 LEU 9 HD11 LEU 9 22.515 3.002 -6.672 56 HD12 LEU 9 HD12 LEU 9 22.388 1.889 -5.310 57 HD13 LEU 9 HD13 LEU 9 21.337 3.302 -5.394 58 HD21 LEU 9 HD21 LEU 9 20.666 0.724 -8.621 59 HD22 LEU 9 HD22 LEU 9 21.993 0.171 -7.598 60 HD23 LEU 9 HD23 LEU 9 22.107 1.723 -8.429 61 H ARG 10 H ARG 10 18.570 3.415 -6.195 62 HA ARG 10 HA ARG 10 20.036 5.035 -4.404 63 HB2 ARG 10 HB2 ARG 10 18.259 5.476 -6.731 64 HB3 ARG 10 HB3 ARG 10 18.428 6.828 -5.620 65 HG2 ARG 10 HG2 ARG 10 20.937 6.517 -5.862 66 HG3 ARG 10 HG3 ARG 10 20.561 5.460 -7.224 67 HD2 ARG 10 HD2 ARG 10 20.952 7.597 -8.148 68 HD3 ARG 10 HD3 ARG 10 19.203 7.372 -8.166 69 HE ARG 10 HE ARG 10 18.999 9.114 -6.694 70 HH11 ARG 10 HH11 ARG 10 22.316 8.061 -6.767 71 HH12 ARG 10 HH12 ARG 10 22.893 9.382 -5.807 72 HH21 ARG 10 HH21 ARG 10 19.747 10.858 -5.428 73 HH22 ARG 10 HH22 ARG 10 21.431 10.972 -5.045 74 H ARG 11 H ARG 11 16.557 4.446 -4.784 75 HA ARG 11 HA ARG 11 15.682 6.242 -2.810 76 HB2 ARG 11 HB2 ARG 11 14.182 5.245 -4.479 77 HB3 ARG 11 HB3 ARG 11 14.400 3.665 -3.737 78 HG2 ARG 11 HG2 ARG 11 12.406 4.291 -2.820 79 HG3 ARG 11 HG3 ARG 11 13.524 4.894 -1.595 80 HD2 ARG 11 HD2 ARG 11 12.246 6.759 -1.871 81 HD3 ARG 11 HD3 ARG 11 13.452 7.055 -3.123 82 HE ARG 11 HE ARG 11 11.189 5.598 -4.093 83 HH11 ARG 11 HH11 ARG 11 12.392 8.776 -3.337 84 HH12 ARG 11 HH12 ARG 11 11.330 9.583 -4.442 85 HH21 ARG 11 HH21 ARG 11 9.785 6.649 -5.551 86 HH22 ARG 11 HH22 ARG 11 9.846 8.373 -5.700 87 H GLU 12 H GLU 12 16.843 2.938 -2.627 88 HA GLU 12 HA GLU 12 16.036 2.484 0.069 89 HB2 GLU 12 HB2 GLU 12 16.709 0.783 -1.798 90 HB3 GLU 12 HB3 GLU 12 18.342 1.057 -1.209 91 HG2 GLU 12 HG2 GLU 12 16.242 0.404 0.780 92 HG3 GLU 12 HG3 GLU 12 16.818 -0.885 -0.275 93 H ILE 13 H ILE 13 19.120 3.384 -1.447 94 HA ILE 13 HA ILE 13 20.600 3.520 0.956 95 HB ILE 13 HB ILE 13 21.098 4.954 -1.655 96 HG12 ILE 13 HG12 ILE 13 22.474 2.460 -0.686 97 HG13 ILE 13 HG13 ILE 13 20.964 2.371 -1.586 98 HG21 ILE 13 HG21 ILE 13 22.409 6.066 -0.075 99 HG22 ILE 13 HG22 ILE 13 22.766 4.583 0.808 100 HG23 ILE 13 HG23 ILE 13 23.501 4.868 -0.769 101 HD11 ILE 13 HD11 ILE 13 22.288 3.921 -3.261 102 HD12 ILE 13 HD12 ILE 13 23.674 3.146 -2.494 103 HD13 ILE 13 HD13 ILE 13 22.445 2.165 -3.291 104 H ALA 14 H ALA 14 18.587 5.826 -0.747 105 HA ALA 14 HA ALA 14 19.426 8.130 0.692 106 HB1 ALA 14 HB1 ALA 14 17.893 9.281 -0.538 107 HB2 ALA 14 HB2 ALA 14 18.047 7.846 -1.552 108 HB3 ALA 14 HB3 ALA 14 16.686 7.999 -0.441 109 H CYS 15 H CYS 15 16.911 5.717 1.177 110 HA CYS 15 HA CYS 15 15.637 7.103 3.330 111 HB2 CYS 15 HB2 CYS 15 15.393 4.428 2.052 112 HB3 CYS 15 HB3 CYS 15 14.792 4.591 3.699 113 H GLY 16 H GLY 16 18.123 4.623 3.064 114 HA2 GLY 16 HA2 GLY 16 18.254 3.777 5.711 115 HA3 GLY 16 HA3 GLY 16 19.618 3.809 4.603 116 H GLN 17 H GLN 17 19.896 6.528 4.178 117 HA GLN 17 HA GLN 17 21.352 7.298 6.474 118 HB2 GLN 17 HB2 GLN 17 20.489 8.918 4.073 119 HB3 GLN 17 HB3 GLN 17 21.645 9.461 5.282 120 HG2 GLN 17 HG2 GLN 17 23.004 7.404 4.694 121 HG3 GLN 17 HG3 GLN 17 21.938 7.228 3.301 122 HE21 GLN 17 HE21 GLN 17 24.159 7.444 2.303 123 HE22 GLN 17 HE22 GLN 17 24.659 9.040 1.872 124 H CYS 18 H CYS 18 18.404 8.695 5.030 125 HA CYS 18 HA CYS 18 17.892 10.577 7.017 126 HB2 CYS 18 HB2 CYS 18 16.211 9.179 4.979 127 HB3 CYS 18 HB3 CYS 18 15.409 10.131 6.225 128 H ARG 19 H ARG 19 17.221 7.149 6.906 129 HA ARG 19 HA ARG 19 15.324 6.947 8.939 130 HB2 ARG 19 HB2 ARG 19 15.859 5.059 7.519 131 HB3 ARG 19 HB3 ARG 19 17.506 5.018 8.135 132 HG2 ARG 19 HG2 ARG 19 16.540 4.535 10.400 133 HG3 ARG 19 HG3 ARG 19 14.975 4.340 9.607 134 HD2 ARG 19 HD2 ARG 19 16.484 2.746 8.054 135 HD3 ARG 19 HD3 ARG 19 17.355 2.592 9.580 136 HE ARG 19 HE ARG 19 14.792 1.495 8.941 137 HH11 ARG 19 HH11 ARG 19 16.785 2.693 11.532 138 HH12 ARG 19 HH12 ARG 19 15.978 1.769 12.755 139 HH21 ARG 19 HH21 ARG 19 13.722 0.273 10.543 140 HH22 ARG 19 HH22 ARG 19 14.236 0.392 12.191 141 H ASP 20 H ASP 20 18.829 7.204 9.091 142 HA ASP 20 HA ASP 20 18.911 6.792 11.947 143 HB2 ASP 20 HB2 ASP 20 20.999 7.592 9.919 144 HB3 ASP 20 HB3 ASP 20 21.339 7.476 11.643 145 H LYS 21 H LYS 21 19.456 9.532 9.745 146 HA LYS 21 HA LYS 21 19.962 11.474 11.685 147 HB2 LYS 21 HB2 LYS 21 18.608 11.850 9.008 148 HB3 LYS 21 HB3 LYS 21 19.371 13.113 9.965 149 HG2 LYS 21 HG2 LYS 21 21.015 10.763 9.205 150 HG3 LYS 21 HG3 LYS 21 20.610 11.939 7.952 151 HD2 LYS 21 HD2 LYS 21 22.517 12.910 8.720 152 HD3 LYS 21 HD3 LYS 21 21.381 13.631 9.863 153 HE2 LYS 21 HE2 LYS 21 22.966 12.861 11.317 154 HE3 LYS 21 HE3 LYS 21 21.915 11.447 11.240 155 HZ1 LYS 21 HZ1 LYS 21 24.632 11.651 10.545 156 HZ2 LYS 21 HZ2 LYS 21 23.753 11.233 9.162 157 HZ3 LYS 21 HZ3 LYS 21 23.645 10.276 10.553 158 H VAL 22 H VAL 22 16.893 10.954 9.934 159 HA VAL 22 HA VAL 22 15.305 12.675 11.394 160 HB VAL 22 HB VAL 22 14.447 10.019 10.237 161 HG11 VAL 22 HG11 VAL 22 12.334 11.689 9.956 162 HG12 VAL 22 HG12 VAL 22 12.539 10.562 11.299 163 HG13 VAL 22 HG13 VAL 22 13.004 12.254 11.487 164 HG21 VAL 22 HG21 VAL 22 15.522 12.243 8.930 165 HG22 VAL 22 HG22 VAL 22 14.668 10.884 8.199 166 HG23 VAL 22 HG23 VAL 22 13.781 12.336 8.663 167 H LYS 23 H LYS 23 16.453 9.493 12.238 168 HA LYS 23 HA LYS 23 16.293 8.238 14.128 169 HB2 LYS 23 HB2 LYS 23 15.944 11.032 15.142 170 HB3 LYS 23 HB3 LYS 23 15.717 9.685 16.250 171 HG2 LYS 23 HG2 LYS 23 18.000 8.882 15.579 172 HG3 LYS 23 HG3 LYS 23 18.201 10.412 14.722 173 HD2 LYS 23 HD2 LYS 23 19.204 10.600 16.902 174 HD3 LYS 23 HD3 LYS 23 17.753 11.604 16.854 175 HE2 LYS 23 HE2 LYS 23 17.390 8.824 17.780 176 HE3 LYS 23 HE3 LYS 23 18.314 9.882 18.845 177 HZ1 LYS 23 HZ1 LYS 23 15.545 9.755 18.527 178 HZ2 LYS 23 HZ2 LYS 23 16.044 11.265 17.952 179 HZ3 LYS 23 HZ3 LYS 23 16.433 10.791 19.528 180 H THR 24 H THR 24 14.194 7.738 12.699 181 HA THR 24 HA THR 24 12.000 7.615 14.637 182 HB THR 24 HB THR 24 11.650 8.452 11.752 183 HG1 THR 24 HG1 THR 24 10.832 9.910 14.032 184 HG21 THR 24 HG21 THR 24 9.851 7.149 13.572 185 HG22 THR 24 HG22 THR 24 9.581 7.637 11.899 186 HG23 THR 24 HG23 THR 24 9.267 8.773 13.211 187 H ASP 25 H ASP 25 11.587 5.537 14.951 188 HA ASP 25 HA ASP 25 12.475 3.459 13.280 189 HB2 ASP 25 HB2 ASP 25 10.480 3.562 15.535 190 HB3 ASP 25 HB3 ASP 25 10.825 2.065 14.672 191 H GLY 26 H GLY 26 11.607 2.470 11.558 192 HA2 GLY 26 HA2 GLY 26 9.883 1.672 10.174 193 HA3 GLY 26 HA3 GLY 26 8.751 2.719 11.017 194 H TYR 27 H TYR 27 10.968 4.872 10.591 195 HA TYR 27 HA TYR 27 9.745 6.264 8.537 196 HB2 TYR 27 HB2 TYR 27 11.353 7.200 10.222 197 HB3 TYR 27 HB3 TYR 27 12.665 6.489 9.289 198 HD1 TYR 27 HD1 TYR 27 9.990 9.032 9.241 199 HD2 TYR 27 HD2 TYR 27 13.453 7.518 7.288 200 HE1 TYR 27 HE1 TYR 27 10.064 11.043 7.827 201 HE2 TYR 27 HE2 TYR 27 13.538 9.525 5.869 202 HH TYR 27 HH TYR 27 12.025 12.299 6.517 203 H PHE 28 H PHE 28 12.625 4.192 8.389 204 HA PHE 28 HA PHE 28 13.299 4.571 5.726 205 HB2 PHE 28 HB2 PHE 28 14.787 3.360 7.163 206 HB3 PHE 28 HB3 PHE 28 13.569 2.129 7.483 207 HD1 PHE 28 HD1 PHE 28 13.037 0.440 5.814 208 HD2 PHE 28 HD2 PHE 28 16.069 3.349 5.134 209 HE1 PHE 28 HE1 PHE 28 13.907 -0.908 3.949 210 HE2 PHE 28 HE2 PHE 28 16.943 2.007 3.267 211 HZ PHE 28 HZ PHE 28 15.862 -0.124 2.671 212 H TYR 29 H TYR 29 11.022 2.254 7.145 213 HA TYR 29 HA TYR 29 10.322 1.093 4.624 214 HB2 TYR 29 HB2 TYR 29 10.127 -0.198 6.688 215 HB3 TYR 29 HB3 TYR 29 8.943 0.945 7.313 216 HD1 TYR 29 HD1 TYR 29 9.529 -1.743 4.875 217 HD2 TYR 29 HD2 TYR 29 6.653 0.891 6.576 218 HE1 TYR 29 HE1 TYR 29 7.723 -3.068 3.859 219 HE2 TYR 29 HE2 TYR 29 4.839 -0.427 5.566 220 HH TYR 29 HH TYR 29 5.488 -3.010 3.299 221 H GLU 30 H GLU 30 9.281 3.833 6.439 222 HA GLU 30 HA GLU 30 6.697 4.082 5.234 223 HB2 GLU 30 HB2 GLU 30 7.131 5.075 7.409 224 HB3 GLU 30 HB3 GLU 30 8.398 6.085 6.727 225 HG2 GLU 30 HG2 GLU 30 6.792 7.313 5.428 226 HG3 GLU 30 HG3 GLU 30 5.497 6.234 5.944 227 H CYS 31 H CYS 31 9.751 5.878 4.841 228 HA CYS 31 HA CYS 31 8.887 7.460 2.684 229 HB2 CYS 31 HB2 CYS 31 11.308 7.851 2.279 230 HB3 CYS 31 HB3 CYS 31 10.847 8.077 3.963 231 H CYS 32 H CYS 32 10.079 4.202 2.854 232 HA CYS 32 HA CYS 32 10.903 3.848 0.197 233 HB2 CYS 32 HB2 CYS 32 10.066 2.065 2.421 234 HB3 CYS 32 HB3 CYS 32 10.034 1.380 0.799 235 H THR 33 H THR 33 7.759 4.091 1.602 236 HA THR 33 HA THR 33 6.570 3.581 -1.041 237 HB THR 33 HB THR 33 4.637 2.524 -0.034 238 HG1 THR 33 HG1 THR 33 5.959 2.580 2.476 239 HG21 THR 33 HG21 THR 33 5.581 0.470 0.177 240 HG22 THR 33 HG22 THR 33 6.778 1.022 1.348 241 HG23 THR 33 HG23 THR 33 7.019 1.329 -0.371 242 H SER 34 H SER 34 7.344 6.007 0.634 243 HA SER 34 HA SER 34 4.740 7.363 0.418 244 HB2 SER 34 HB2 SER 34 6.811 7.717 2.596 245 HB3 SER 34 HB3 SER 34 5.428 8.785 2.363 246 HG SER 34 HG SER 34 5.366 6.012 2.964 247 H ASP 35 H ASP 35 5.022 8.488 -1.422 248 HA ASP 35 HA ASP 35 7.474 9.605 -2.277 249 HB2 ASP 35 HB2 ASP 35 5.532 9.041 -3.762 250 HB3 ASP 35 HB3 ASP 35 4.696 10.451 -3.118 251 H SER 36 H SER 36 4.874 10.798 -0.283 252 HA SER 36 HA SER 36 5.631 13.549 -0.401 253 HB2 SER 36 HB2 SER 36 3.996 12.168 1.737 254 HB3 SER 36 HB3 SER 36 4.013 13.891 1.361 255 HG SER 36 HG SER 36 2.523 13.488 -0.047 256 H THR 37 H THR 37 6.221 10.901 1.871 257 HA THR 37 HA THR 37 7.565 12.397 3.835 258 HB THR 37 HB THR 37 8.034 9.489 3.155 259 HG1 THR 37 HG1 THR 37 5.985 10.806 4.587 260 HG21 THR 37 HG21 THR 37 8.330 9.543 5.768 261 HG22 THR 37 HG22 THR 37 8.711 11.240 5.475 262 HG23 THR 37 HG23 THR 37 9.667 9.976 4.703 263 H PHE 38 H PHE 38 8.591 11.142 0.766 264 HA PHE 38 HA PHE 38 11.379 11.142 1.210 265 HB2 PHE 38 HB2 PHE 38 9.968 10.154 -0.758 266 HB3 PHE 38 HB3 PHE 38 10.193 11.745 -1.478 267 HD1 PHE 38 HD1 PHE 38 12.196 9.063 0.167 268 HD2 PHE 38 HD2 PHE 38 12.003 12.058 -2.851 269 HE1 PHE 38 HE1 PHE 38 14.408 8.369 -0.658 270 HE2 PHE 38 HE2 PHE 38 14.214 11.370 -3.681 271 HZ PHE 38 HZ PHE 38 15.420 9.522 -2.585 272 H LYS 39 H LYS 39 9.114 13.636 0.217 273 HA LYS 39 HA LYS 39 10.823 15.588 -0.724 274 HB2 LYS 39 HB2 LYS 39 8.249 15.755 0.824 275 HB3 LYS 39 HB3 LYS 39 9.098 17.206 0.309 276 HG2 LYS 39 HG2 LYS 39 8.995 16.313 -2.035 277 HG3 LYS 39 HG3 LYS 39 7.920 15.052 -1.426 278 HD2 LYS 39 HD2 LYS 39 7.245 17.854 -0.733 279 HD3 LYS 39 HD3 LYS 39 7.022 17.366 -2.415 280 HE2 LYS 39 HE2 LYS 39 5.824 15.303 -1.344 281 HE3 LYS 39 HE3 LYS 39 5.668 16.367 0.053 282 HZ1 LYS 39 HZ1 LYS 39 4.027 17.459 -0.931 283 HZ2 LYS 39 HZ2 LYS 39 4.026 16.287 -2.150 284 HZ3 LYS 39 HZ3 LYS 39 4.928 17.705 -2.342 285 H LYS 40 H LYS 40 9.744 15.150 2.646 286 HA LYS 40 HA LYS 40 11.323 17.173 3.762 287 HB2 LYS 40 HB2 LYS 40 9.983 14.725 4.828 288 HB3 LYS 40 HB3 LYS 40 11.121 15.581 5.861 289 HG2 LYS 40 HG2 LYS 40 9.098 16.527 6.438 290 HG3 LYS 40 HG3 LYS 40 9.734 17.675 5.258 291 HD2 LYS 40 HD2 LYS 40 8.378 16.608 3.509 292 HD3 LYS 40 HD3 LYS 40 7.727 15.488 4.708 293 HE2 LYS 40 HE2 LYS 40 7.470 18.486 4.883 294 HE3 LYS 40 HE3 LYS 40 6.246 17.434 4.175 295 HZ1 LYS 40 HZ1 LYS 40 6.588 16.248 6.518 296 HZ2 LYS 40 HZ2 LYS 40 5.455 17.479 6.270 297 HZ3 LYS 40 HZ3 LYS 40 6.955 17.838 6.966 298 H CYS 41 H CYS 41 11.969 13.697 3.404 299 HA CYS 41 HA CYS 41 14.453 13.627 4.666 300 HB2 CYS 41 HB2 CYS 41 13.335 11.574 4.121 301 HB3 CYS 41 HB3 CYS 41 13.346 11.960 2.404 302 H GLN 42 H GLN 42 13.588 14.472 1.359 303 HA GLN 42 HA GLN 42 16.192 14.549 0.294 304 HB2 GLN 42 HB2 GLN 42 13.567 15.758 -0.481 305 HB3 GLN 42 HB3 GLN 42 15.029 16.278 -1.307 306 HG2 GLN 42 HG2 GLN 42 15.480 13.856 -1.803 307 HG3 GLN 42 HG3 GLN 42 13.860 13.513 -1.199 308 HE21 GLN 42 HE21 GLN 42 12.073 14.213 -2.370 309 HE22 GLN 42 HE22 GLN 42 12.192 14.700 -4.023 310 H ASP 43 H ASP 43 14.343 16.843 2.167 311 HA ASP 43 HA ASP 43 15.998 19.102 1.653 312 HB2 ASP 43 HB2 ASP 43 13.572 18.966 2.633 313 HB3 ASP 43 HB3 ASP 43 14.407 18.810 4.176 314 H LEU 44 H LEU 44 15.928 16.618 4.158 315 HA LEU 44 HA LEU 44 17.860 17.754 5.860 316 HB2 LEU 44 HB2 LEU 44 17.377 14.812 5.458 317 HB3 LEU 44 HB3 LEU 44 18.005 15.613 6.897 318 HG LEU 44 HG LEU 44 15.185 15.832 5.843 319 HD11 LEU 44 HD11 LEU 44 15.715 13.631 6.794 320 HD12 LEU 44 HD12 LEU 44 14.566 14.526 7.788 321 HD13 LEU 44 HD13 LEU 44 16.256 14.414 8.279 322 HD21 LEU 44 HD21 LEU 44 15.381 17.813 6.943 323 HD22 LEU 44 HD22 LEU 44 16.691 17.239 7.977 324 HD23 LEU 44 HD23 LEU 44 15.025 16.773 8.322 325 H LEU 45 H LEU 45 18.192 15.254 3.342 326 HA LEU 45 HA LEU 45 20.982 14.982 3.555 327 HB2 LEU 45 HB2 LEU 45 19.166 14.493 1.199 328 HB3 LEU 45 HB3 LEU 45 20.843 13.962 1.307 329 HG LEU 45 HG LEU 45 18.542 13.015 3.014 330 HD11 LEU 45 HD11 LEU 45 20.192 11.250 1.283 331 HD12 LEU 45 HD12 LEU 45 18.958 12.256 0.525 332 HD13 LEU 45 HD13 LEU 45 18.505 11.099 1.776 333 HD21 LEU 45 HD21 LEU 45 20.528 13.082 4.364 334 HD22 LEU 45 HD22 LEU 45 21.475 12.317 3.087 335 HD23 LEU 45 HD23 LEU 45 20.208 11.407 3.912 336 H HIS 46 H HIS 46 18.992 17.335 1.972 337 HA HIS 46 HA HIS 46 21.415 18.598 0.867 338 HB2 HIS 46 HB2 HIS 46 18.680 18.270 -0.309 339 HB3 HIS 46 HB3 HIS 46 19.640 19.682 -0.741 340 HD1 HIS 46 HD1 HIS 46 21.269 19.374 -2.593 341 HD2 HIS 46 HD2 HIS 46 20.062 15.753 -0.952 342 HE1 HIS 46 HE1 HIS 46 22.297 17.600 -4.049 Start of MODEL 6 1 H1 ALA 1 H1 ALA 1 1.577 -4.700 1.032 2 HA ALA 1 HA ALA 1 1.272 -2.310 -0.517 3 HB1 ALA 1 HB1 ALA 1 2.534 -3.054 1.920 4 HB2 ALA 1 HB2 ALA 1 3.728 -2.262 0.891 5 HB3 ALA 1 HB3 ALA 1 2.221 -1.437 1.287 6 H ASP 2 H ASP 2 3.473 -1.280 -1.303 7 HA ASP 2 HA ASP 2 4.970 -3.277 -2.856 8 HB2 ASP 2 HB2 ASP 2 3.494 -0.874 -3.862 9 HB3 ASP 2 HB3 ASP 2 4.965 -1.388 -4.684 10 H ASN 3 H ASN 3 7.080 -3.091 -2.534 11 HA ASN 3 HA ASN 3 8.131 -0.662 -1.314 12 HB2 ASN 3 HB2 ASN 3 8.682 -2.915 -0.379 13 HB3 ASN 3 HB3 ASN 3 9.554 -3.274 -1.866 14 HD21 ASN 3 HD21 ASN 3 11.070 -3.548 0.172 15 HD22 ASN 3 HD22 ASN 3 12.114 -2.199 0.446 16 H LYS 4 H LYS 4 8.826 0.898 -2.607 17 HA LYS 4 HA LYS 4 9.618 0.369 -5.329 18 HB2 LYS 4 HB2 LYS 4 9.360 2.859 -3.662 19 HB3 LYS 4 HB3 LYS 4 10.109 2.904 -5.252 20 HG2 LYS 4 HG2 LYS 4 8.149 2.711 -6.323 21 HG3 LYS 4 HG3 LYS 4 7.506 1.554 -5.155 22 HD2 LYS 4 HD2 LYS 4 6.738 3.218 -3.737 23 HD3 LYS 4 HD3 LYS 4 7.853 4.424 -4.383 24 HE2 LYS 4 HE2 LYS 4 5.959 5.149 -5.400 25 HE3 LYS 4 HE3 LYS 4 6.440 3.944 -6.593 26 HZ1 LYS 4 HZ1 LYS 4 4.888 2.415 -5.761 27 HZ2 LYS 4 HZ2 LYS 4 4.053 3.884 -5.836 28 HZ3 LYS 4 HZ3 LYS 4 4.617 3.307 -4.349 29 H CYS 5 H CYS 5 11.181 1.072 -2.282 30 HA CYS 5 HA CYS 5 13.693 1.872 -3.113 31 HB2 CYS 5 HB2 CYS 5 12.852 0.189 -0.752 32 HB3 CYS 5 HB3 CYS 5 14.504 0.756 -0.979 33 H GLU 6 H GLU 6 12.383 -1.400 -2.833 34 HA GLU 6 HA GLU 6 14.716 -2.846 -3.309 35 HB2 GLU 6 HB2 GLU 6 12.128 -3.507 -2.840 36 HB3 GLU 6 HB3 GLU 6 12.252 -3.905 -4.547 37 HG2 GLU 6 HG2 GLU 6 12.912 -5.891 -3.724 38 HG3 GLU 6 HG3 GLU 6 14.481 -5.088 -3.681 39 H ASN 7 H ASN 7 12.711 -1.025 -5.475 40 HA ASN 7 HA ASN 7 14.008 -2.166 -7.830 41 HB2 ASN 7 HB2 ASN 7 11.851 -0.050 -7.656 42 HB3 ASN 7 HB3 ASN 7 12.404 -0.854 -9.122 43 HD21 ASN 7 HD21 ASN 7 12.391 -3.373 -8.788 44 HD22 ASN 7 HD22 ASN 7 10.890 -3.995 -8.197 45 H SER 8 H SER 8 14.042 0.673 -5.834 46 HA SER 8 HA SER 8 15.941 1.953 -7.687 47 HB2 SER 8 HB2 SER 8 14.142 3.452 -7.425 48 HB3 SER 8 HB3 SER 8 13.995 3.111 -5.701 49 HG SER 8 HG SER 8 15.976 4.620 -7.037 50 H LEU 9 H LEU 9 17.951 1.479 -7.074 51 HA LEU 9 HA LEU 9 18.738 0.737 -4.482 52 HB2 LEU 9 HB2 LEU 9 20.932 0.711 -5.289 53 HB3 LEU 9 HB3 LEU 9 19.929 0.300 -6.678 54 HG LEU 9 HG LEU 9 20.145 2.932 -7.087 55 HD11 LEU 9 HD11 LEU 9 22.765 3.198 -6.619 56 HD12 LEU 9 HD12 LEU 9 22.323 2.213 -5.225 57 HD13 LEU 9 HD13 LEU 9 21.524 3.761 -5.499 58 HD21 LEU 9 HD21 LEU 9 22.355 2.206 -8.362 59 HD22 LEU 9 HD22 LEU 9 20.757 1.670 -8.878 60 HD23 LEU 9 HD23 LEU 9 21.779 0.600 -7.918 61 H ARG 10 H ARG 10 18.648 3.847 -6.112 62 HA ARG 10 HA ARG 10 20.136 5.268 -4.147 63 HB2 ARG 10 HB2 ARG 10 18.352 6.045 -6.424 64 HB3 ARG 10 HB3 ARG 10 18.849 7.263 -5.257 65 HG2 ARG 10 HG2 ARG 10 21.227 6.579 -5.729 66 HG3 ARG 10 HG3 ARG 10 20.594 5.624 -7.071 67 HD2 ARG 10 HD2 ARG 10 19.464 8.234 -7.200 68 HD3 ARG 10 HD3 ARG 10 21.210 8.389 -7.006 69 HE ARG 10 HE ARG 10 21.497 7.514 -9.111 70 HH11 ARG 10 HH11 ARG 10 18.202 7.047 -8.089 71 HH12 ARG 10 HH12 ARG 10 17.655 6.525 -9.647 72 HH21 ARG 10 HH21 ARG 10 20.789 6.828 -11.168 73 HH22 ARG 10 HH22 ARG 10 19.127 6.400 -11.398 74 H ARG 11 H ARG 11 16.687 4.712 -4.691 75 HA ARG 11 HA ARG 11 15.709 6.439 -2.706 76 HB2 ARG 11 HB2 ARG 11 14.348 5.370 -4.512 77 HB3 ARG 11 HB3 ARG 11 14.458 3.850 -3.634 78 HG2 ARG 11 HG2 ARG 11 12.408 4.639 -2.963 79 HG3 ARG 11 HG3 ARG 11 13.456 5.220 -1.667 80 HD2 ARG 11 HD2 ARG 11 12.233 7.111 -2.155 81 HD3 ARG 11 HD3 ARG 11 13.661 7.343 -3.163 82 HE ARG 11 HE ARG 11 12.318 7.210 -5.001 83 HH11 ARG 11 HH11 ARG 11 10.655 5.776 -2.299 84 HH12 ARG 11 HH12 ARG 11 9.174 5.540 -3.168 85 HH21 ARG 11 HH21 ARG 11 10.375 6.904 -6.156 86 HH22 ARG 11 HH22 ARG 11 9.017 6.181 -5.362 87 H GLU 12 H GLU 12 16.792 3.088 -2.578 88 HA GLU 12 HA GLU 12 15.955 2.634 0.110 89 HB2 GLU 12 HB2 GLU 12 16.396 0.851 -1.618 90 HB3 GLU 12 HB3 GLU 12 18.113 1.160 -1.401 91 HG2 GLU 12 HG2 GLU 12 16.517 0.585 1.024 92 HG3 GLU 12 HG3 GLU 12 16.825 -0.748 -0.087 93 H ILE 13 H ILE 13 19.126 3.290 -1.369 94 HA ILE 13 HA ILE 13 20.616 3.333 0.998 95 HB ILE 13 HB ILE 13 21.112 4.881 -1.548 96 HG12 ILE 13 HG12 ILE 13 22.499 2.345 -0.744 97 HG13 ILE 13 HG13 ILE 13 20.925 2.274 -1.528 98 HG21 ILE 13 HG21 ILE 13 23.541 4.282 -0.352 99 HG22 ILE 13 HG22 ILE 13 22.757 5.860 -0.413 100 HG23 ILE 13 HG23 ILE 13 22.514 4.809 0.981 101 HD11 ILE 13 HD11 ILE 13 23.388 3.585 -2.653 102 HD12 ILE 13 HD12 ILE 13 22.738 2.015 -3.126 103 HD13 ILE 13 HD13 ILE 13 21.813 3.483 -3.441 104 H ALA 14 H ALA 14 18.690 5.815 -0.567 105 HA ALA 14 HA ALA 14 19.617 7.990 1.012 106 HB1 ALA 14 HB1 ALA 14 18.613 8.874 -0.799 107 HB2 ALA 14 HB2 ALA 14 17.476 7.534 -0.956 108 HB3 ALA 14 HB3 ALA 14 17.174 8.814 0.220 109 H CYS 15 H CYS 15 16.767 5.879 1.216 110 HA CYS 15 HA CYS 15 15.593 7.112 3.452 111 HB2 CYS 15 HB2 CYS 15 15.318 4.497 2.069 112 HB3 CYS 15 HB3 CYS 15 14.706 4.591 3.717 113 H GLY 16 H GLY 16 17.962 4.502 3.175 114 HA2 GLY 16 HA2 GLY 16 18.035 3.615 5.798 115 HA3 GLY 16 HA3 GLY 16 19.420 3.626 4.717 116 H GLN 17 H GLN 17 19.744 6.375 4.369 117 HA GLN 17 HA GLN 17 21.209 7.030 6.699 118 HB2 GLN 17 HB2 GLN 17 20.395 8.813 4.398 119 HB3 GLN 17 HB3 GLN 17 21.640 9.175 5.586 120 HG2 GLN 17 HG2 GLN 17 22.888 7.180 4.811 121 HG3 GLN 17 HG3 GLN 17 21.677 6.962 3.549 122 HE21 GLN 17 HE21 GLN 17 22.153 7.807 1.660 123 HE22 GLN 17 HE22 GLN 17 23.234 9.124 1.373 124 H CYS 18 H CYS 18 18.303 8.533 5.279 125 HA CYS 18 HA CYS 18 17.820 10.370 7.314 126 HB2 CYS 18 HB2 CYS 18 16.169 9.097 5.189 127 HB3 CYS 18 HB3 CYS 18 15.319 9.931 6.486 128 H ARG 19 H ARG 19 17.077 6.962 7.105 129 HA ARG 19 HA ARG 19 15.166 6.749 9.126 130 HB2 ARG 19 HB2 ARG 19 15.584 4.866 7.716 131 HB3 ARG 19 HB3 ARG 19 17.280 4.819 8.177 132 HG2 ARG 19 HG2 ARG 19 16.617 4.201 10.465 133 HG3 ARG 19 HG3 ARG 19 14.930 4.183 9.947 134 HD2 ARG 19 HD2 ARG 19 15.148 2.216 8.860 135 HD3 ARG 19 HD3 ARG 19 16.783 2.584 8.310 136 HE ARG 19 HE ARG 19 17.619 1.538 10.177 137 HH11 ARG 19 HH11 ARG 19 14.194 2.034 10.551 138 HH12 ARG 19 HH12 ARG 19 14.075 1.052 11.974 139 HH21 ARG 19 HH21 ARG 19 17.476 0.243 12.049 140 HH22 ARG 19 HH22 ARG 19 15.942 0.034 12.825 141 H ASP 20 H ASP 20 18.675 6.915 9.294 142 HA ASP 20 HA ASP 20 18.738 6.420 12.137 143 HB2 ASP 20 HB2 ASP 20 20.904 7.350 10.239 144 HB3 ASP 20 HB3 ASP 20 21.159 6.898 11.922 145 H LYS 21 H LYS 21 19.357 9.207 10.015 146 HA LYS 21 HA LYS 21 19.903 11.079 12.014 147 HB2 LYS 21 HB2 LYS 21 18.851 11.299 9.211 148 HB3 LYS 21 HB3 LYS 21 18.975 12.730 10.226 149 HG2 LYS 21 HG2 LYS 21 21.308 10.904 9.749 150 HG3 LYS 21 HG3 LYS 21 20.915 12.243 8.668 151 HD2 LYS 21 HD2 LYS 21 20.914 13.672 10.825 152 HD3 LYS 21 HD3 LYS 21 21.802 12.319 11.530 153 HE2 LYS 21 HE2 LYS 21 23.604 12.591 10.061 154 HE3 LYS 21 HE3 LYS 21 22.661 13.577 8.945 155 HZ1 LYS 21 HZ1 LYS 21 22.602 14.954 11.308 156 HZ2 LYS 21 HZ2 LYS 21 23.553 15.321 9.958 157 HZ3 LYS 21 HZ3 LYS 21 24.192 14.381 11.211 158 H VAL 22 H VAL 22 16.833 10.693 10.232 159 HA VAL 22 HA VAL 22 15.285 12.408 11.747 160 HB VAL 22 HB VAL 22 14.349 9.828 10.482 161 HG11 VAL 22 HG11 VAL 22 12.425 10.395 11.480 162 HG12 VAL 22 HG12 VAL 22 12.981 12.032 11.835 163 HG13 VAL 22 HG13 VAL 22 12.325 11.647 10.243 164 HG21 VAL 22 HG21 VAL 22 13.764 12.175 8.953 165 HG22 VAL 22 HG22 VAL 22 15.496 12.102 9.278 166 HG23 VAL 22 HG23 VAL 22 14.690 10.747 8.488 167 H LYS 23 H LYS 23 16.352 9.175 12.476 168 HA LYS 23 HA LYS 23 16.139 7.847 14.311 169 HB2 LYS 23 HB2 LYS 23 15.684 10.569 15.520 170 HB3 LYS 23 HB3 LYS 23 15.700 9.108 16.499 171 HG2 LYS 23 HG2 LYS 23 18.000 8.694 15.348 172 HG3 LYS 23 HG3 LYS 23 17.933 10.429 15.030 173 HD2 LYS 23 HD2 LYS 23 17.485 9.295 17.777 174 HD3 LYS 23 HD3 LYS 23 19.101 9.669 17.172 175 HE2 LYS 23 HE2 LYS 23 18.244 11.992 16.682 176 HE3 LYS 23 HE3 LYS 23 16.793 11.559 17.585 177 HZ1 LYS 23 HZ1 LYS 23 18.969 10.861 19.161 178 HZ2 LYS 23 HZ2 LYS 23 17.862 12.112 19.426 179 HZ3 LYS 23 HZ3 LYS 23 19.290 12.414 18.570 180 H THR 24 H THR 24 14.016 7.551 12.788 181 HA THR 24 HA THR 24 11.799 7.377 14.707 182 HB THR 24 HB THR 24 11.525 8.298 11.839 183 HG1 THR 24 HG1 THR 24 10.740 9.703 14.172 184 HG21 THR 24 HG21 THR 24 9.533 7.426 13.893 185 HG22 THR 24 HG22 THR 24 9.588 7.074 12.166 186 HG23 THR 24 HG23 THR 24 9.097 8.672 12.724 187 H ASP 25 H ASP 25 11.329 5.302 14.955 188 HA ASP 25 HA ASP 25 12.196 3.250 13.238 189 HB2 ASP 25 HB2 ASP 25 10.062 3.251 15.380 190 HB3 ASP 25 HB3 ASP 25 10.657 1.799 14.579 191 H GLY 26 H GLY 26 11.328 2.334 11.477 192 HA2 GLY 26 HA2 GLY 26 9.599 1.611 10.055 193 HA3 GLY 26 HA3 GLY 26 8.485 2.668 10.910 194 H TYR 27 H TYR 27 10.736 4.786 10.576 195 HA TYR 27 HA TYR 27 9.586 6.249 8.534 196 HB2 TYR 27 HB2 TYR 27 11.187 7.106 10.269 197 HB3 TYR 27 HB3 TYR 27 12.498 6.393 9.335 198 HD1 TYR 27 HD1 TYR 27 9.914 9.018 9.364 199 HD2 TYR 27 HD2 TYR 27 13.297 7.431 7.329 200 HE1 TYR 27 HE1 TYR 27 10.050 11.064 8.005 201 HE2 TYR 27 HE2 TYR 27 13.443 9.473 5.965 202 HH TYR 27 HH TYR 27 11.113 12.126 6.377 203 H PHE 28 H PHE 28 12.405 4.099 8.383 204 HA PHE 28 HA PHE 28 13.148 4.531 5.746 205 HB2 PHE 28 HB2 PHE 28 14.570 3.233 7.169 206 HB3 PHE 28 HB3 PHE 28 13.305 2.039 7.444 207 HD1 PHE 28 HD1 PHE 28 15.825 3.268 5.100 208 HD2 PHE 28 HD2 PHE 28 12.796 0.359 5.790 209 HE1 PHE 28 HE1 PHE 28 16.680 1.936 3.216 210 HE2 PHE 28 HE2 PHE 28 13.646 -0.978 3.908 211 HZ PHE 28 HZ PHE 28 15.590 -0.189 2.617 212 H TYR 29 H TYR 29 10.777 2.239 7.050 213 HA TYR 29 HA TYR 29 10.090 1.181 4.480 214 HB2 TYR 29 HB2 TYR 29 9.846 -0.025 6.696 215 HB3 TYR 29 HB3 TYR 29 8.449 0.998 7.009 216 HD1 TYR 29 HD1 TYR 29 9.791 -1.659 4.829 217 HD2 TYR 29 HD2 TYR 29 6.351 0.580 5.952 218 HE1 TYR 29 HE1 TYR 29 8.367 -3.237 3.591 219 HE2 TYR 29 HE2 TYR 29 4.917 -0.993 4.718 220 HH TYR 29 HH TYR 29 5.737 -3.934 3.850 221 H GLU 30 H GLU 30 9.085 3.884 6.375 222 HA GLU 30 HA GLU 30 6.535 4.248 5.130 223 HB2 GLU 30 HB2 GLU 30 7.055 5.143 7.370 224 HB3 GLU 30 HB3 GLU 30 8.238 6.228 6.653 225 HG2 GLU 30 HG2 GLU 30 6.600 7.523 5.616 226 HG3 GLU 30 HG3 GLU 30 5.367 6.278 5.805 227 H CYS 31 H CYS 31 9.645 5.970 4.852 228 HA CYS 31 HA CYS 31 8.864 7.645 2.734 229 HB2 CYS 31 HB2 CYS 31 11.300 7.988 2.388 230 HB3 CYS 31 HB3 CYS 31 10.817 8.162 4.072 231 H CYS 32 H CYS 32 9.965 4.352 2.816 232 HA CYS 32 HA CYS 32 10.774 4.106 0.121 233 HB2 CYS 32 HB2 CYS 32 10.042 2.226 2.311 234 HB3 CYS 32 HB3 CYS 32 10.035 1.598 0.666 235 H THR 33 H THR 33 7.673 4.189 1.644 236 HA THR 33 HA THR 33 6.409 3.626 -0.959 237 HB THR 33 HB THR 33 4.528 2.597 0.129 238 HG1 THR 33 HG1 THR 33 5.856 3.008 2.616 239 HG21 THR 33 HG21 THR 33 5.573 0.628 0.256 240 HG22 THR 33 HG22 THR 33 6.444 1.116 1.710 241 HG23 THR 33 HG23 THR 33 7.094 1.508 0.119 242 H SER 34 H SER 34 7.242 6.128 0.590 243 HA SER 34 HA SER 34 4.669 7.513 0.279 244 HB2 SER 34 HB2 SER 34 5.334 7.069 2.727 245 HB3 SER 34 HB3 SER 34 6.604 8.263 2.465 246 HG SER 34 HG SER 34 5.141 9.720 2.782 247 H ASP 35 H ASP 35 5.043 8.662 -1.518 248 HA ASP 35 HA ASP 35 7.560 9.695 -2.285 249 HB2 ASP 35 HB2 ASP 35 5.354 9.239 -3.665 250 HB3 ASP 35 HB3 ASP 35 5.027 10.928 -3.283 251 H SER 36 H SER 36 4.870 11.028 -0.472 252 HA SER 36 HA SER 36 5.735 13.729 -0.520 253 HB2 SER 36 HB2 SER 36 4.140 12.646 1.769 254 HB3 SER 36 HB3 SER 36 3.961 14.171 0.902 255 HG SER 36 HG SER 36 3.211 12.900 -0.901 256 H THR 37 H THR 37 6.133 11.109 1.839 257 HA THR 37 HA THR 37 7.505 12.569 3.794 258 HB THR 37 HB THR 37 7.879 9.637 3.161 259 HG1 THR 37 HG1 THR 37 6.019 10.850 4.947 260 HG21 THR 37 HG21 THR 37 9.539 10.272 4.709 261 HG22 THR 37 HG22 THR 37 8.245 9.581 5.688 262 HG23 THR 37 HG23 THR 37 8.434 11.331 5.584 263 H PHE 38 H PHE 38 8.556 11.262 0.761 264 HA PHE 38 HA PHE 38 11.334 11.169 1.281 265 HB2 PHE 38 HB2 PHE 38 10.005 10.141 -0.682 266 HB3 PHE 38 HB3 PHE 38 10.162 11.726 -1.433 267 HD1 PHE 38 HD1 PHE 38 12.282 9.155 0.243 268 HD2 PHE 38 HD2 PHE 38 11.948 12.086 -2.825 269 HE1 PHE 38 HE1 PHE 38 14.514 8.535 -0.587 270 HE2 PHE 38 HE2 PHE 38 14.179 11.470 -3.661 271 HZ PHE 38 HZ PHE 38 15.465 9.694 -2.541 272 H LYS 39 H LYS 39 9.162 13.721 0.274 273 HA LYS 39 HA LYS 39 10.961 15.600 -0.688 274 HB2 LYS 39 HB2 LYS 39 8.370 15.912 0.820 275 HB3 LYS 39 HB3 LYS 39 9.268 17.294 0.205 276 HG2 LYS 39 HG2 LYS 39 9.020 16.525 -2.053 277 HG3 LYS 39 HG3 LYS 39 8.281 15.020 -1.502 278 HD2 LYS 39 HD2 LYS 39 6.306 16.076 -0.873 279 HD3 LYS 39 HD3 LYS 39 7.071 17.664 -0.780 280 HE2 LYS 39 HE2 LYS 39 7.404 17.497 -3.285 281 HE3 LYS 39 HE3 LYS 39 6.336 16.096 -3.242 282 HZ1 LYS 39 HZ1 LYS 39 5.573 18.769 -2.209 283 HZ2 LYS 39 HZ2 LYS 39 4.563 17.433 -2.441 284 HZ3 LYS 39 HZ3 LYS 39 5.221 18.237 -3.776 285 H LYS 40 H LYS 40 9.771 15.250 2.655 286 HA LYS 40 HA LYS 40 11.343 17.248 3.801 287 HB2 LYS 40 HB2 LYS 40 9.932 14.832 4.817 288 HB3 LYS 40 HB3 LYS 40 11.111 15.589 5.879 289 HG2 LYS 40 HG2 LYS 40 9.122 16.605 6.482 290 HG3 LYS 40 HG3 LYS 40 9.845 17.773 5.373 291 HD2 LYS 40 HD2 LYS 40 8.055 15.707 4.215 292 HD3 LYS 40 HD3 LYS 40 7.307 16.990 5.169 293 HE2 LYS 40 HE2 LYS 40 9.316 17.756 3.116 294 HE3 LYS 40 HE3 LYS 40 7.724 17.238 2.564 295 HZ1 LYS 40 HZ1 LYS 40 6.920 19.217 3.084 296 HZ2 LYS 40 HZ2 LYS 40 8.461 19.734 3.553 297 HZ3 LYS 40 HZ3 LYS 40 7.416 19.047 4.693 298 H CYS 41 H CYS 41 11.975 13.746 3.612 299 HA CYS 41 HA CYS 41 14.460 13.732 4.856 300 HB2 CYS 41 HB2 CYS 41 13.333 11.659 4.404 301 HB3 CYS 41 HB3 CYS 41 13.355 11.963 2.670 302 H GLN 42 H GLN 42 13.622 14.342 1.481 303 HA GLN 42 HA GLN 42 16.177 14.352 0.378 304 HB2 GLN 42 HB2 GLN 42 13.577 15.616 -0.334 305 HB3 GLN 42 HB3 GLN 42 15.020 16.196 -1.156 306 HG2 GLN 42 HG2 GLN 42 14.365 13.277 -1.024 307 HG3 GLN 42 HG3 GLN 42 13.667 14.328 -2.255 308 HE21 GLN 42 HE21 GLN 42 14.781 14.623 -4.055 309 HE22 GLN 42 HE22 GLN 42 16.450 14.241 -4.284 310 H ASP 43 H ASP 43 14.457 16.840 2.164 311 HA ASP 43 HA ASP 43 16.314 18.931 1.629 312 HB2 ASP 43 HB2 ASP 43 13.918 19.218 2.400 313 HB3 ASP 43 HB3 ASP 43 14.460 18.738 4.005 314 H LEU 44 H LEU 44 15.893 16.639 4.294 315 HA LEU 44 HA LEU 44 17.806 17.636 6.045 316 HB2 LEU 44 HB2 LEU 44 17.150 14.735 5.555 317 HB3 LEU 44 HB3 LEU 44 17.889 15.411 7.005 318 HG LEU 44 HG LEU 44 15.065 15.877 6.048 319 HD11 LEU 44 HD11 LEU 44 15.699 14.671 8.673 320 HD12 LEU 44 HD12 LEU 44 15.954 13.666 7.247 321 HD13 LEU 44 HD13 LEU 44 14.362 14.353 7.567 322 HD21 LEU 44 HD21 LEU 44 15.184 16.791 8.604 323 HD22 LEU 44 HD22 LEU 44 15.285 17.809 7.167 324 HD23 LEU 44 HD23 LEU 44 16.759 17.286 7.984 325 H LEU 45 H LEU 45 18.207 15.172 3.506 326 HA LEU 45 HA LEU 45 20.993 14.857 3.893 327 HB2 LEU 45 HB2 LEU 45 19.251 14.271 1.505 328 HB3 LEU 45 HB3 LEU 45 20.937 13.779 1.652 329 HG LEU 45 HG LEU 45 18.687 12.860 3.441 330 HD11 LEU 45 HD11 LEU 45 20.189 11.175 1.471 331 HD12 LEU 45 HD12 LEU 45 18.747 12.073 0.997 332 HD13 LEU 45 HD13 LEU 45 18.648 10.852 2.266 333 HD21 LEU 45 HD21 LEU 45 21.056 11.242 3.468 334 HD22 LEU 45 HD22 LEU 45 20.232 12.041 4.808 335 HD23 LEU 45 HD23 LEU 45 21.457 12.909 3.882 336 H HIS 46 H HIS 46 19.082 17.151 2.135 337 HA HIS 46 HA HIS 46 21.108 18.062 0.362 338 HB2 HIS 46 HB2 HIS 46 18.582 18.428 0.174 339 HB3 HIS 46 HB3 HIS 46 18.793 19.720 1.352 340 HD1 HIS 46 HD1 HIS 46 20.364 21.738 0.572 341 HD2 HIS 46 HD2 HIS 46 19.173 19.104 -2.412 342 HE1 HIS 46 HE1 HIS 46 20.802 22.935 -1.596 Start of MODEL 7 1 H1 ALA 1 H1 ALA 1 0.252 -1.947 -0.050 2 HA ALA 1 HA ALA 1 1.511 -0.733 -2.090 3 HB1 ALA 1 HB1 ALA 1 2.876 0.481 -0.476 4 HB2 ALA 1 HB2 ALA 1 1.225 0.284 0.114 5 HB3 ALA 1 HB3 ALA 1 2.517 -0.732 0.753 6 H ASP 2 H ASP 2 3.454 -0.762 -3.137 7 HA ASP 2 HA ASP 2 5.146 -3.108 -2.630 8 HB2 ASP 2 HB2 ASP 2 4.823 -1.383 -5.092 9 HB3 ASP 2 HB3 ASP 2 5.999 -2.686 -4.948 10 H ASN 3 H ASN 3 7.313 -2.931 -2.257 11 HA ASN 3 HA ASN 3 8.259 -0.421 -1.258 12 HB2 ASN 3 HB2 ASN 3 9.289 -3.207 -1.392 13 HB3 ASN 3 HB3 ASN 3 10.481 -1.921 -1.231 14 HD21 ASN 3 HD21 ASN 3 11.114 -2.137 0.820 15 HD22 ASN 3 HD22 ASN 3 10.068 -2.053 2.193 16 H LYS 4 H LYS 4 8.723 1.140 -2.680 17 HA LYS 4 HA LYS 4 9.673 0.670 -5.315 18 HB2 LYS 4 HB2 LYS 4 9.744 3.218 -3.687 19 HB3 LYS 4 HB3 LYS 4 9.960 3.102 -5.429 20 HG2 LYS 4 HG2 LYS 4 7.458 2.120 -4.110 21 HG3 LYS 4 HG3 LYS 4 7.674 3.822 -4.526 22 HD2 LYS 4 HD2 LYS 4 8.440 2.508 -6.825 23 HD3 LYS 4 HD3 LYS 4 7.090 1.535 -6.237 24 HE2 LYS 4 HE2 LYS 4 5.682 3.514 -6.138 25 HE3 LYS 4 HE3 LYS 4 7.034 4.524 -6.649 26 HZ1 LYS 4 HZ1 LYS 4 6.487 4.121 -8.739 27 HZ2 LYS 4 HZ2 LYS 4 5.207 3.130 -8.250 28 HZ3 LYS 4 HZ3 LYS 4 6.739 2.463 -8.512 29 H CYS 5 H CYS 5 11.224 1.231 -2.243 30 HA CYS 5 HA CYS 5 13.804 1.843 -3.314 31 HB2 CYS 5 HB2 CYS 5 14.586 1.512 -0.985 32 HB3 CYS 5 HB3 CYS 5 13.208 2.604 -1.087 33 H GLU 6 H GLU 6 12.097 -1.070 -2.453 34 HA GLU 6 HA GLU 6 14.210 -2.857 -2.166 35 HB2 GLU 6 HB2 GLU 6 11.352 -3.087 -2.952 36 HB3 GLU 6 HB3 GLU 6 12.392 -4.461 -3.296 37 HG2 GLU 6 HG2 GLU 6 12.042 -3.191 -0.590 38 HG3 GLU 6 HG3 GLU 6 11.229 -4.654 -1.142 39 H ASN 7 H ASN 7 12.939 -1.330 -5.001 40 HA ASN 7 HA ASN 7 14.536 -3.083 -6.733 41 HB2 ASN 7 HB2 ASN 7 12.031 -2.532 -7.162 42 HB3 ASN 7 HB3 ASN 7 12.638 -0.982 -7.738 43 HD21 ASN 7 HD21 ASN 7 11.371 -2.194 -9.587 44 HD22 ASN 7 HD22 ASN 7 12.395 -3.009 -10.716 45 H SER 8 H SER 8 14.203 0.196 -5.599 46 HA SER 8 HA SER 8 16.332 1.102 -7.397 47 HB2 SER 8 HB2 SER 8 14.220 2.477 -5.792 48 HB3 SER 8 HB3 SER 8 15.707 3.356 -6.146 49 HG SER 8 HG SER 8 13.627 2.940 -7.741 50 H LEU 9 H LEU 9 18.350 0.988 -6.697 51 HA LEU 9 HA LEU 9 19.045 0.446 -4.006 52 HB2 LEU 9 HB2 LEU 9 21.292 0.488 -4.722 53 HB3 LEU 9 HB3 LEU 9 20.355 -0.186 -6.054 54 HG LEU 9 HG LEU 9 20.415 2.377 -6.827 55 HD11 LEU 9 HD11 LEU 9 21.768 3.564 -5.506 56 HD12 LEU 9 HD12 LEU 9 23.083 2.720 -6.323 57 HD13 LEU 9 HD13 LEU 9 22.476 2.122 -4.779 58 HD21 LEU 9 HD21 LEU 9 22.798 0.619 -7.315 59 HD22 LEU 9 HD22 LEU 9 21.998 1.733 -8.424 60 HD23 LEU 9 HD23 LEU 9 21.205 0.226 -7.964 61 H ARG 10 H ARG 10 18.960 3.385 -5.937 62 HA ARG 10 HA ARG 10 20.314 5.043 -4.080 63 HB2 ARG 10 HB2 ARG 10 18.687 5.438 -6.525 64 HB3 ARG 10 HB3 ARG 10 18.777 6.806 -5.423 65 HG2 ARG 10 HG2 ARG 10 21.220 6.736 -5.540 66 HG3 ARG 10 HG3 ARG 10 21.121 5.374 -6.658 67 HD2 ARG 10 HD2 ARG 10 20.226 8.212 -7.092 68 HD3 ARG 10 HD3 ARG 10 21.445 7.305 -7.986 69 HE ARG 10 HE ARG 10 18.630 7.308 -8.448 70 HH11 ARG 10 HH11 ARG 10 21.502 5.350 -8.643 71 HH12 ARG 10 HH12 ARG 10 20.884 4.339 -9.907 72 HH21 ARG 10 HH21 ARG 10 17.806 5.984 -10.111 73 HH22 ARG 10 HH22 ARG 10 18.782 4.701 -10.742 74 H ARG 11 H ARG 11 16.878 4.389 -4.670 75 HA ARG 11 HA ARG 11 15.845 6.208 -2.797 76 HB2 ARG 11 HB2 ARG 11 14.470 5.150 -4.530 77 HB3 ARG 11 HB3 ARG 11 14.677 3.588 -3.751 78 HG2 ARG 11 HG2 ARG 11 12.597 4.218 -3.008 79 HG3 ARG 11 HG3 ARG 11 13.631 4.772 -1.690 80 HD2 ARG 11 HD2 ARG 11 12.254 6.599 -2.065 81 HD3 ARG 11 HD3 ARG 11 13.698 7.002 -2.993 82 HE ARG 11 HE ARG 11 11.931 5.660 -4.685 83 HH11 ARG 11 HH11 ARG 11 12.133 8.660 -2.931 84 HH12 ARG 11 HH12 ARG 11 11.144 9.534 -4.054 85 HH21 ARG 11 HH21 ARG 11 10.628 6.799 -6.171 86 HH22 ARG 11 HH22 ARG 11 10.288 8.474 -5.896 87 H GLU 12 H GLU 12 17.025 2.918 -2.468 88 HA GLU 12 HA GLU 12 16.073 2.530 0.191 89 HB2 GLU 12 HB2 GLU 12 16.813 0.768 -1.564 90 HB3 GLU 12 HB3 GLU 12 18.436 1.085 -0.969 91 HG2 GLU 12 HG2 GLU 12 17.440 0.612 1.357 92 HG3 GLU 12 HG3 GLU 12 16.108 -0.123 0.466 93 H ILE 13 H ILE 13 19.243 3.375 -1.175 94 HA ILE 13 HA ILE 13 20.607 3.570 1.280 95 HB ILE 13 HB ILE 13 21.187 4.998 -1.318 96 HG12 ILE 13 HG12 ILE 13 22.627 2.572 -0.295 97 HG13 ILE 13 HG13 ILE 13 21.108 2.391 -1.165 98 HG21 ILE 13 HG21 ILE 13 23.563 4.569 0.054 99 HG22 ILE 13 HG22 ILE 13 22.725 6.106 -0.154 100 HG23 ILE 13 HG23 ILE 13 22.434 5.132 1.286 101 HD11 ILE 13 HD11 ILE 13 23.696 3.527 -2.163 102 HD12 ILE 13 HD12 ILE 13 22.803 2.129 -2.762 103 HD13 ILE 13 HD13 ILE 13 22.168 3.755 -3.011 104 H ALA 14 H ALA 14 18.580 5.812 -0.469 105 HA ALA 14 HA ALA 14 19.343 8.154 0.951 106 HB1 ALA 14 HB1 ALA 14 17.953 7.764 -1.296 107 HB2 ALA 14 HB2 ALA 14 16.611 7.983 -0.171 108 HB3 ALA 14 HB3 ALA 14 17.834 9.242 -0.342 109 H CYS 15 H CYS 15 16.740 5.787 1.353 110 HA CYS 15 HA CYS 15 15.492 7.136 3.526 111 HB2 CYS 15 HB2 CYS 15 15.273 4.420 2.296 112 HB3 CYS 15 HB3 CYS 15 14.561 4.690 3.883 113 H GLY 16 H GLY 16 17.997 4.685 3.263 114 HA2 GLY 16 HA2 GLY 16 18.084 3.805 5.910 115 HA3 GLY 16 HA3 GLY 16 19.458 3.834 4.815 116 H GLN 17 H GLN 17 19.814 6.522 4.404 117 HA GLN 17 HA GLN 17 21.206 7.277 6.747 118 HB2 GLN 17 HB2 GLN 17 20.469 8.942 4.333 119 HB3 GLN 17 HB3 GLN 17 21.656 9.385 5.553 120 HG2 GLN 17 HG2 GLN 17 23.000 7.430 4.941 121 HG3 GLN 17 HG3 GLN 17 21.819 7.021 3.697 122 HE21 GLN 17 HE21 GLN 17 22.248 7.716 1.735 123 HE22 GLN 17 HE22 GLN 17 23.276 9.041 1.324 124 H CYS 18 H CYS 18 18.344 8.718 5.179 125 HA CYS 18 HA CYS 18 17.807 10.647 7.114 126 HB2 CYS 18 HB2 CYS 18 16.214 9.278 5.004 127 HB3 CYS 18 HB3 CYS 18 15.329 10.168 6.239 128 H ARG 19 H ARG 19 17.072 7.232 7.044 129 HA ARG 19 HA ARG 19 15.103 7.110 9.017 130 HB2 ARG 19 HB2 ARG 19 15.630 5.182 7.655 131 HB3 ARG 19 HB3 ARG 19 17.263 5.122 8.304 132 HG2 ARG 19 HG2 ARG 19 16.256 4.691 10.556 133 HG3 ARG 19 HG3 ARG 19 14.695 4.529 9.749 134 HD2 ARG 19 HD2 ARG 19 16.336 2.901 8.259 135 HD3 ARG 19 HD3 ARG 19 16.931 2.664 9.902 136 HE ARG 19 HE ARG 19 14.175 2.474 10.030 137 HH11 ARG 19 HH11 ARG 19 16.790 0.801 8.454 138 HH12 ARG 19 HH12 ARG 19 15.975 -0.728 8.436 139 HH21 ARG 19 HH21 ARG 19 13.091 0.467 10.012 140 HH22 ARG 19 HH22 ARG 19 13.870 -0.916 9.321 141 H ASP 20 H ASP 20 18.607 7.290 9.278 142 HA ASP 20 HA ASP 20 18.583 6.935 12.144 143 HB2 ASP 20 HB2 ASP 20 20.479 6.140 10.775 144 HB3 ASP 20 HB3 ASP 20 20.831 7.803 10.314 145 H LYS 21 H LYS 21 19.031 9.601 9.862 146 HA LYS 21 HA LYS 21 19.642 11.592 11.752 147 HB2 LYS 21 HB2 LYS 21 18.360 11.791 9.023 148 HB3 LYS 21 HB3 LYS 21 18.888 13.181 9.962 149 HG2 LYS 21 HG2 LYS 21 21.178 11.942 9.995 150 HG3 LYS 21 HG3 LYS 21 20.516 11.086 8.600 151 HD2 LYS 21 HD2 LYS 21 20.304 13.071 7.351 152 HD3 LYS 21 HD3 LYS 21 20.513 14.087 8.780 153 HE2 LYS 21 HE2 LYS 21 22.632 12.307 7.578 154 HE3 LYS 21 HE3 LYS 21 22.514 14.050 7.341 155 HZ1 LYS 21 HZ1 LYS 21 23.440 12.551 9.649 156 HZ2 LYS 21 HZ2 LYS 21 22.496 13.912 9.995 157 HZ3 LYS 21 HZ3 LYS 21 23.913 14.075 9.085 158 H VAL 22 H VAL 22 16.546 10.953 10.094 159 HA VAL 22 HA VAL 22 14.983 12.761 11.503 160 HB VAL 22 HB VAL 22 14.085 10.070 10.464 161 HG11 VAL 22 HG11 VAL 22 11.990 11.717 10.103 162 HG12 VAL 22 HG12 VAL 22 12.213 10.726 11.547 163 HG13 VAL 22 HG13 VAL 22 12.687 12.426 11.560 164 HG21 VAL 22 HG21 VAL 22 14.415 10.823 8.402 165 HG22 VAL 22 HG22 VAL 22 13.412 12.234 8.737 166 HG23 VAL 22 HG23 VAL 22 15.145 12.287 9.061 167 H LYS 23 H LYS 23 16.250 9.695 12.489 168 HA LYS 23 HA LYS 23 16.154 8.527 14.438 169 HB2 LYS 23 HB2 LYS 23 15.484 11.309 15.339 170 HB3 LYS 23 HB3 LYS 23 15.441 9.976 16.486 171 HG2 LYS 23 HG2 LYS 23 17.868 10.341 14.802 172 HG3 LYS 23 HG3 LYS 23 17.601 11.422 16.172 173 HD2 LYS 23 HD2 LYS 23 18.808 9.738 17.171 174 HD3 LYS 23 HD3 LYS 23 17.158 9.181 17.459 175 HE2 LYS 23 HE2 LYS 23 17.288 7.565 15.775 176 HE3 LYS 23 HE3 LYS 23 18.687 8.330 15.023 177 HZ1 LYS 23 HZ1 LYS 23 18.593 6.378 17.102 178 HZ2 LYS 23 HZ2 LYS 23 19.512 7.722 17.558 179 HZ3 LYS 23 HZ3 LYS 23 19.901 6.870 16.149 180 H THR 24 H THR 24 13.967 8.205 12.773 181 HA THR 24 HA THR 24 11.815 7.773 14.734 182 HB THR 24 HB THR 24 11.451 8.658 11.865 183 HG1 THR 24 HG1 THR 24 10.378 10.448 13.041 184 HG21 THR 24 HG21 THR 24 9.002 8.831 12.790 185 HG22 THR 24 HG22 THR 24 9.560 7.597 13.919 186 HG23 THR 24 HG23 THR 24 9.618 7.296 12.182 187 H ASP 25 H ASP 25 11.523 5.666 14.992 188 HA ASP 25 HA ASP 25 12.549 3.692 13.266 189 HB2 ASP 25 HB2 ASP 25 11.636 3.687 15.819 190 HB3 ASP 25 HB3 ASP 25 10.280 2.920 14.996 191 H GLY 26 H GLY 26 11.693 2.583 11.591 192 HA2 GLY 26 HA2 GLY 26 10.001 1.730 10.206 193 HA3 GLY 26 HA3 GLY 26 8.836 2.747 11.040 194 H TYR 27 H TYR 27 11.011 4.952 10.579 195 HA TYR 27 HA TYR 27 9.737 6.305 8.534 196 HB2 TYR 27 HB2 TYR 27 11.367 7.268 10.192 197 HB3 TYR 27 HB3 TYR 27 12.667 6.589 9.219 198 HD1 TYR 27 HD1 TYR 27 9.886 9.031 9.198 199 HD2 TYR 27 HD2 TYR 27 13.424 7.682 7.258 200 HE1 TYR 27 HE1 TYR 27 9.876 11.047 7.789 201 HE2 TYR 27 HE2 TYR 27 13.424 9.694 5.845 202 HH TYR 27 HH TYR 27 11.111 12.299 6.359 203 H PHE 28 H PHE 28 12.660 4.296 8.353 204 HA PHE 28 HA PHE 28 13.299 4.657 5.688 205 HB2 PHE 28 HB2 PHE 28 14.803 3.445 7.097 206 HB3 PHE 28 HB3 PHE 28 13.586 2.224 7.452 207 HD1 PHE 28 HD1 PHE 28 13.023 0.515 5.818 208 HD2 PHE 28 HD2 PHE 28 16.044 3.411 5.041 209 HE1 PHE 28 HE1 PHE 28 13.853 -0.857 3.952 210 HE2 PHE 28 HE2 PHE 28 16.878 2.044 3.173 211 HZ PHE 28 HZ PHE 28 15.782 -0.093 2.626 212 H TYR 29 H TYR 29 11.048 2.317 7.117 213 HA TYR 29 HA TYR 29 10.323 1.178 4.593 214 HB2 TYR 29 HB2 TYR 29 10.180 0.116 6.956 215 HB3 TYR 29 HB3 TYR 29 8.647 0.972 7.080 216 HD1 TYR 29 HD1 TYR 29 6.851 0.485 5.363 217 HD2 TYR 29 HD2 TYR 29 10.339 -1.916 5.778 218 HE1 TYR 29 HE1 TYR 29 5.728 -1.344 4.163 219 HE2 TYR 29 HE2 TYR 29 9.225 -3.752 4.578 220 HH TYR 29 HH TYR 29 5.932 -3.861 4.033 221 H GLU 30 H GLU 30 9.295 3.898 6.442 222 HA GLU 30 HA GLU 30 6.688 4.140 5.286 223 HB2 GLU 30 HB2 GLU 30 7.279 5.118 7.482 224 HB3 GLU 30 HB3 GLU 30 8.374 6.231 6.674 225 HG2 GLU 30 HG2 GLU 30 6.286 6.950 5.338 226 HG3 GLU 30 HG3 GLU 30 5.388 6.164 6.635 227 H CYS 31 H CYS 31 9.726 5.954 4.841 228 HA CYS 31 HA CYS 31 8.809 7.533 2.702 229 HB2 CYS 31 HB2 CYS 31 11.237 7.917 2.248 230 HB3 CYS 31 HB3 CYS 31 10.775 8.194 3.924 231 H CYS 32 H CYS 32 10.036 4.287 2.848 232 HA CYS 32 HA CYS 32 10.817 3.947 0.175 233 HB2 CYS 32 HB2 CYS 32 10.041 2.149 2.411 234 HB3 CYS 32 HB3 CYS 32 9.998 1.467 0.788 235 H THR 33 H THR 33 7.701 4.169 1.633 236 HA THR 33 HA THR 33 6.467 3.639 -0.985 237 HB THR 33 HB THR 33 4.579 2.539 0.039 238 HG1 THR 33 HG1 THR 33 4.220 2.626 2.136 239 HG21 THR 33 HG21 THR 33 6.858 1.324 -0.383 240 HG22 THR 33 HG22 THR 33 5.556 0.488 0.464 241 HG23 THR 33 HG23 THR 33 6.890 1.195 1.375 242 H SER 34 H SER 34 7.243 6.073 0.678 243 HA SER 34 HA SER 34 4.636 7.415 0.458 244 HB2 SER 34 HB2 SER 34 5.104 7.006 2.844 245 HB3 SER 34 HB3 SER 34 6.646 7.848 2.683 246 HG SER 34 HG SER 34 4.872 9.145 3.507 247 H ASP 35 H ASP 35 4.959 8.608 -1.327 248 HA ASP 35 HA ASP 35 7.434 9.740 -2.091 249 HB2 ASP 35 HB2 ASP 35 6.162 10.921 -3.802 250 HB3 ASP 35 HB3 ASP 35 5.612 9.252 -3.686 251 H SER 36 H SER 36 4.726 10.937 -0.213 252 HA SER 36 HA SER 36 5.510 13.665 -0.199 253 HB2 SER 36 HB2 SER 36 3.211 12.756 0.368 254 HB3 SER 36 HB3 SER 36 3.877 12.270 1.927 255 HG SER 36 HG SER 36 3.385 14.233 2.492 256 H THR 37 H THR 37 5.931 11.031 2.152 257 HA THR 37 HA THR 37 7.312 12.489 4.097 258 HB THR 37 HB THR 37 7.570 9.552 3.420 259 HG1 THR 37 HG1 THR 37 6.122 10.546 5.611 260 HG21 THR 37 HG21 THR 37 8.267 9.392 5.843 261 HG22 THR 37 HG22 THR 37 8.456 11.146 5.821 262 HG23 THR 37 HG23 THR 37 9.444 10.139 4.763 263 H PHE 38 H PHE 38 8.358 11.197 1.056 264 HA PHE 38 HA PHE 38 11.138 11.111 1.561 265 HB2 PHE 38 HB2 PHE 38 9.799 10.103 -0.409 266 HB3 PHE 38 HB3 PHE 38 9.956 11.695 -1.143 267 HD1 PHE 38 HD1 PHE 38 12.117 9.172 0.560 268 HD2 PHE 38 HD2 PHE 38 11.699 11.999 -2.594 269 HE1 PHE 38 HE1 PHE 38 14.347 8.558 -0.281 270 HE2 PHE 38 HE2 PHE 38 13.927 11.389 -3.442 271 HZ PHE 38 HZ PHE 38 15.253 9.666 -2.285 272 H LYS 39 H LYS 39 8.958 13.667 0.571 273 HA LYS 39 HA LYS 39 10.753 15.559 -0.370 274 HB2 LYS 39 HB2 LYS 39 8.158 15.848 1.134 275 HB3 LYS 39 HB3 LYS 39 9.054 17.241 0.543 276 HG2 LYS 39 HG2 LYS 39 8.942 16.148 -1.748 277 HG3 LYS 39 HG3 LYS 39 7.746 15.056 -1.045 278 HD2 LYS 39 HD2 LYS 39 6.479 16.774 -2.014 279 HD3 LYS 39 HD3 LYS 39 6.520 17.172 -0.294 280 HE2 LYS 39 HE2 LYS 39 6.913 19.172 -1.574 281 HE3 LYS 39 HE3 LYS 39 8.402 18.718 -0.744 282 HZ1 LYS 39 HZ1 LYS 39 8.558 17.450 -3.156 283 HZ2 LYS 39 HZ2 LYS 39 9.366 18.872 -2.725 284 HZ3 LYS 39 HZ3 LYS 39 7.888 18.955 -3.544 285 H LYS 40 H LYS 40 9.561 15.177 2.969 286 HA LYS 40 HA LYS 40 11.107 17.170 4.145 287 HB2 LYS 40 HB2 LYS 40 9.817 14.667 5.152 288 HB3 LYS 40 HB3 LYS 40 10.910 15.546 6.214 289 HG2 LYS 40 HG2 LYS 40 8.661 16.245 6.651 290 HG3 LYS 40 HG3 LYS 40 9.533 17.575 5.883 291 HD2 LYS 40 HD2 LYS 40 8.520 16.998 3.732 292 HD3 LYS 40 HD3 LYS 40 7.658 15.659 4.494 293 HE2 LYS 40 HE2 LYS 40 7.347 18.574 5.207 294 HE3 LYS 40 HE3 LYS 40 6.237 17.647 4.199 295 HZ1 LYS 40 HZ1 LYS 40 5.248 17.533 6.255 296 HZ2 LYS 40 HZ2 LYS 40 6.714 17.450 7.095 297 HZ3 LYS 40 HZ3 LYS 40 6.145 16.099 6.250 298 H CYS 41 H CYS 41 11.895 13.823 3.392 299 HA CYS 41 HA CYS 41 14.381 13.790 4.779 300 HB2 CYS 41 HB2 CYS 41 13.319 11.694 4.318 301 HB3 CYS 41 HB3 CYS 41 13.246 12.043 2.593 302 H GLN 42 H GLN 42 13.398 14.587 1.501 303 HA GLN 42 HA GLN 42 15.907 14.644 0.276 304 HB2 GLN 42 HB2 GLN 42 13.336 16.109 -0.246 305 HB3 GLN 42 HB3 GLN 42 14.770 16.435 -1.211 306 HG2 GLN 42 HG2 GLN 42 13.318 13.816 -0.937 307 HG3 GLN 42 HG3 GLN 42 13.409 14.848 -2.363 308 HE21 GLN 42 HE21 GLN 42 15.024 12.499 -0.417 309 HE22 GLN 42 HE22 GLN 42 16.360 12.227 -1.476 310 H ASP 43 H ASP 43 14.294 16.986 2.321 311 HA ASP 43 HA ASP 43 16.075 19.144 1.795 312 HB2 ASP 43 HB2 ASP 43 13.764 19.384 2.742 313 HB3 ASP 43 HB3 ASP 43 14.371 18.720 4.256 314 H LEU 44 H LEU 44 15.912 16.640 4.287 315 HA LEU 44 HA LEU 44 17.933 17.555 5.966 316 HB2 LEU 44 HB2 LEU 44 17.315 14.679 5.314 317 HB3 LEU 44 HB3 LEU 44 18.114 15.284 6.764 318 HG LEU 44 HG LEU 44 15.222 15.648 5.994 319 HD11 LEU 44 HD11 LEU 44 16.218 14.408 8.517 320 HD12 LEU 44 HD12 LEU 44 16.193 13.459 7.032 321 HD13 LEU 44 HD13 LEU 44 14.698 14.153 7.659 322 HD21 LEU 44 HD21 LEU 44 15.065 16.742 8.252 323 HD22 LEU 44 HD22 LEU 44 15.889 17.687 7.011 324 HD23 LEU 44 HD23 LEU 44 16.825 16.842 8.245 325 H LEU 45 H LEU 45 18.183 15.266 3.247 326 HA LEU 45 HA LEU 45 21.012 15.057 3.393 327 HB2 LEU 45 HB2 LEU 45 19.151 14.466 1.096 328 HB3 LEU 45 HB3 LEU 45 20.835 13.959 1.209 329 HG LEU 45 HG LEU 45 18.598 13.047 3.019 330 HD11 LEU 45 HD11 LEU 45 18.120 11.801 1.202 331 HD12 LEU 45 HD12 LEU 45 19.477 10.832 1.777 332 HD13 LEU 45 HD13 LEU 45 19.721 12.019 0.495 333 HD21 LEU 45 HD21 LEU 45 20.958 11.423 3.054 334 HD22 LEU 45 HD22 LEU 45 20.147 12.243 4.389 335 HD23 LEU 45 HD23 LEU 45 21.375 13.091 3.447 336 H HIS 46 H HIS 46 18.839 17.291 1.884 337 HA HIS 46 HA HIS 46 20.655 18.337 -0.043 338 HB2 HIS 46 HB2 HIS 46 18.216 18.615 -0.240 339 HB3 HIS 46 HB3 HIS 46 18.216 19.625 1.203 340 HD1 HIS 46 HD1 HIS 46 20.714 19.908 -1.617 341 HD2 HIS 46 HD2 HIS 46 17.517 21.998 0.017 342 HE1 HIS 46 HE1 HIS 46 20.699 22.135 -2.784 Start of MODEL 8 1 H1 ALA 1 H1 ALA 1 1.060 -3.229 0.880 2 HA ALA 1 HA ALA 1 1.067 -0.565 -0.328 3 HB1 ALA 1 HB1 ALA 1 2.251 -0.157 1.519 4 HB2 ALA 1 HB2 ALA 1 2.552 -1.871 1.809 5 HB3 ALA 1 HB3 ALA 1 3.585 -0.969 0.700 6 H ASP 2 H ASP 2 3.396 -0.084 -1.320 7 HA ASP 2 HA ASP 2 4.122 -2.280 -3.132 8 HB2 ASP 2 HB2 ASP 2 3.270 0.503 -3.852 9 HB3 ASP 2 HB3 ASP 2 4.418 -0.353 -4.878 10 H ASN 3 H ASN 3 6.103 -2.721 -2.324 11 HA ASN 3 HA ASN 3 7.906 -0.842 -1.275 12 HB2 ASN 3 HB2 ASN 3 7.849 -3.468 -1.134 13 HB3 ASN 3 HB3 ASN 3 8.884 -3.367 -2.555 14 HD21 ASN 3 HD21 ASN 3 9.540 -4.389 0.050 15 HD22 ASN 3 HD22 ASN 3 10.851 -3.434 0.646 16 H LYS 4 H LYS 4 8.716 0.811 -2.384 17 HA LYS 4 HA LYS 4 9.271 0.549 -5.231 18 HB2 LYS 4 HB2 LYS 4 9.694 2.999 -3.526 19 HB3 LYS 4 HB3 LYS 4 9.490 2.918 -5.271 20 HG2 LYS 4 HG2 LYS 4 7.362 2.252 -3.247 21 HG3 LYS 4 HG3 LYS 4 7.502 3.781 -4.118 22 HD2 LYS 4 HD2 LYS 4 7.268 1.131 -5.524 23 HD3 LYS 4 HD3 LYS 4 5.859 2.085 -5.054 24 HE2 LYS 4 HE2 LYS 4 7.181 4.001 -6.299 25 HE3 LYS 4 HE3 LYS 4 7.932 2.633 -7.120 26 HZ1 LYS 4 HZ1 LYS 4 6.150 2.456 -8.395 27 HZ2 LYS 4 HZ2 LYS 4 5.441 3.785 -7.626 28 HZ3 LYS 4 HZ3 LYS 4 5.159 2.222 -7.044 29 H CYS 5 H CYS 5 10.947 0.768 -2.186 30 HA CYS 5 HA CYS 5 13.501 1.472 -3.150 31 HB2 CYS 5 HB2 CYS 5 12.549 0.053 -0.672 32 HB3 CYS 5 HB3 CYS 5 14.264 0.296 -0.987 33 H GLU 6 H GLU 6 11.762 -1.538 -3.070 34 HA GLU 6 HA GLU 6 13.874 -3.351 -3.303 35 HB2 GLU 6 HB2 GLU 6 11.278 -3.701 -3.045 36 HB3 GLU 6 HB3 GLU 6 11.324 -3.800 -4.799 37 HG2 GLU 6 HG2 GLU 6 13.167 -5.550 -4.450 38 HG3 GLU 6 HG3 GLU 6 12.597 -5.607 -2.783 39 H ASN 7 H ASN 7 12.283 -1.344 -5.704 40 HA ASN 7 HA ASN 7 13.892 -2.526 -7.840 41 HB2 ASN 7 HB2 ASN 7 12.505 -1.012 -9.314 42 HB3 ASN 7 HB3 ASN 7 11.599 -2.247 -8.445 43 HD21 ASN 7 HD21 ASN 7 12.300 1.141 -8.714 44 HD22 ASN 7 HD22 ASN 7 10.999 1.697 -7.722 45 H SER 8 H SER 8 13.643 0.319 -5.879 46 HA SER 8 HA SER 8 15.676 1.675 -7.515 47 HB2 SER 8 HB2 SER 8 13.553 2.910 -6.991 48 HB3 SER 8 HB3 SER 8 14.003 2.858 -5.287 49 HG SER 8 HG SER 8 15.455 4.089 -7.393 50 H LEU 9 H LEU 9 17.629 0.985 -6.859 51 HA LEU 9 HA LEU 9 18.266 0.235 -4.205 52 HB2 LEU 9 HB2 LEU 9 20.495 -0.004 -4.957 53 HB3 LEU 9 HB3 LEU 9 19.449 -0.506 -6.283 54 HG LEU 9 HG LEU 9 19.841 2.026 -7.020 55 HD11 LEU 9 HD11 LEU 9 22.591 1.810 -6.373 56 HD12 LEU 9 HD12 LEU 9 21.669 1.684 -4.875 57 HD13 LEU 9 HD13 LEU 9 21.452 3.082 -5.929 58 HD21 LEU 9 HD21 LEU 9 21.847 1.129 -8.326 59 HD22 LEU 9 HD22 LEU 9 20.306 0.295 -8.526 60 HD23 LEU 9 HD23 LEU 9 21.554 -0.395 -7.488 61 H ARG 10 H ARG 10 18.594 3.236 -6.011 62 HA ARG 10 HA ARG 10 20.202 4.596 -4.117 63 HB2 ARG 10 HB2 ARG 10 18.565 5.362 -6.478 64 HB3 ARG 10 HB3 ARG 10 18.973 6.635 -5.335 65 HG2 ARG 10 HG2 ARG 10 21.370 5.989 -5.586 66 HG3 ARG 10 HG3 ARG 10 20.876 4.886 -6.872 67 HD2 ARG 10 HD2 ARG 10 19.758 6.946 -7.926 68 HD3 ARG 10 HD3 ARG 10 20.750 7.882 -6.808 69 HE ARG 10 HE ARG 10 22.549 6.266 -8.008 70 HH11 ARG 10 HH11 ARG 10 20.084 8.402 -9.224 71 HH12 ARG 10 HH12 ARG 10 20.943 8.774 -10.682 72 HH21 ARG 10 HH21 ARG 10 23.689 6.748 -9.924 73 HH22 ARG 10 HH22 ARG 10 22.993 7.832 -11.079 74 H ARG 11 H ARG 11 16.762 4.076 -4.424 75 HA ARG 11 HA ARG 11 15.906 6.091 -2.633 76 HB2 ARG 11 HB2 ARG 11 14.522 4.715 -4.319 77 HB3 ARG 11 HB3 ARG 11 14.455 3.492 -3.058 78 HG2 ARG 11 HG2 ARG 11 12.471 4.741 -2.869 79 HG3 ARG 11 HG3 ARG 11 13.510 5.277 -1.546 80 HD2 ARG 11 HD2 ARG 11 12.700 7.274 -2.398 81 HD3 ARG 11 HD3 ARG 11 14.262 7.116 -3.200 82 HE ARG 11 HE ARG 11 12.050 6.022 -4.688 83 HH11 ARG 11 HH11 ARG 11 13.953 8.860 -4.018 84 HH12 ARG 11 HH12 ARG 11 13.562 9.635 -5.518 85 HH21 ARG 11 HH21 ARG 11 11.529 7.032 -6.666 86 HH22 ARG 11 HH22 ARG 11 12.183 8.595 -7.023 87 H GLU 12 H GLU 12 16.922 2.750 -2.197 88 HA GLU 12 HA GLU 12 16.137 2.535 0.523 89 HB2 GLU 12 HB2 GLU 12 16.479 0.520 -0.711 90 HB3 GLU 12 HB3 GLU 12 18.113 0.994 -1.155 91 HG2 GLU 12 HG2 GLU 12 18.989 0.371 0.837 92 HG3 GLU 12 HG3 GLU 12 17.523 0.764 1.732 93 H ILE 13 H ILE 13 19.306 3.098 -1.003 94 HA ILE 13 HA ILE 13 20.805 3.390 1.322 95 HB ILE 13 HB ILE 13 21.225 4.823 -1.303 96 HG12 ILE 13 HG12 ILE 13 22.495 2.250 -0.362 97 HG13 ILE 13 HG13 ILE 13 21.053 2.291 -1.371 98 HG21 ILE 13 HG21 ILE 13 22.604 5.897 0.248 99 HG22 ILE 13 HG22 ILE 13 22.974 4.396 1.095 100 HG23 ILE 13 HG23 ILE 13 23.655 4.697 -0.503 101 HD11 ILE 13 HD11 ILE 13 22.525 2.163 -3.049 102 HD12 ILE 13 HD12 ILE 13 22.715 3.895 -2.779 103 HD13 ILE 13 HD13 ILE 13 23.858 2.760 -2.062 104 H ALA 14 H ALA 14 18.837 5.731 -0.421 105 HA ALA 14 HA ALA 14 19.679 8.006 1.061 106 HB1 ALA 14 HB1 ALA 14 18.728 8.660 -0.906 107 HB2 ALA 14 HB2 ALA 14 17.487 7.408 -0.853 108 HB3 ALA 14 HB3 ALA 14 17.336 8.841 0.163 109 H CYS 15 H CYS 15 16.876 5.840 1.312 110 HA CYS 15 HA CYS 15 15.615 7.173 3.444 111 HB2 CYS 15 HB2 CYS 15 15.428 4.478 2.205 112 HB3 CYS 15 HB3 CYS 15 14.760 4.660 3.824 113 H GLY 16 H GLY 16 18.026 4.587 3.372 114 HA2 GLY 16 HA2 GLY 16 18.049 3.847 6.039 115 HA3 GLY 16 HA3 GLY 16 19.463 3.829 4.995 116 H GLN 17 H GLN 17 19.769 6.548 4.510 117 HA GLN 17 HA GLN 17 21.171 7.359 6.817 118 HB2 GLN 17 HB2 GLN 17 20.330 8.928 4.375 119 HB3 GLN 17 HB3 GLN 17 21.432 9.530 5.606 120 HG2 GLN 17 HG2 GLN 17 22.843 7.464 5.099 121 HG3 GLN 17 HG3 GLN 17 21.850 7.300 3.652 122 HE21 GLN 17 HE21 GLN 17 23.495 7.695 2.223 123 HE22 GLN 17 HE22 GLN 17 24.245 9.241 2.049 124 H CYS 18 H CYS 18 18.242 8.744 5.323 125 HA CYS 18 HA CYS 18 17.693 10.623 7.304 126 HB2 CYS 18 HB2 CYS 18 16.158 9.311 5.140 127 HB3 CYS 18 HB3 CYS 18 15.202 10.022 6.436 128 H ARG 19 H ARG 19 17.021 7.196 7.170 129 HA ARG 19 HA ARG 19 15.090 7.000 9.177 130 HB2 ARG 19 HB2 ARG 19 15.651 5.127 7.723 131 HB3 ARG 19 HB3 ARG 19 17.264 5.042 8.419 132 HG2 ARG 19 HG2 ARG 19 16.116 4.603 10.642 133 HG3 ARG 19 HG3 ARG 19 14.643 4.351 9.704 134 HD2 ARG 19 HD2 ARG 19 15.327 2.220 9.581 135 HD3 ARG 19 HD3 ARG 19 16.435 2.813 8.345 136 HE ARG 19 HE ARG 19 18.173 2.441 9.782 137 HH11 ARG 19 HH11 ARG 19 15.195 2.459 11.586 138 HH12 ARG 19 HH12 ARG 19 15.936 1.944 13.065 139 HH21 ARG 19 HH21 ARG 19 19.160 1.762 11.723 140 HH22 ARG 19 HH22 ARG 19 18.191 1.549 13.142 141 H ASP 20 H ASP 20 18.596 7.213 9.367 142 HA ASP 20 HA ASP 20 18.640 6.782 12.222 143 HB2 ASP 20 HB2 ASP 20 20.494 6.165 10.551 144 HB3 ASP 20 HB3 ASP 20 20.914 7.875 10.577 145 H LYS 21 H LYS 21 19.365 9.522 10.062 146 HA LYS 21 HA LYS 21 19.841 11.439 12.016 147 HB2 LYS 21 HB2 LYS 21 18.875 11.567 9.184 148 HB3 LYS 21 HB3 LYS 21 18.898 13.032 10.157 149 HG2 LYS 21 HG2 LYS 21 21.344 11.330 9.973 150 HG3 LYS 21 HG3 LYS 21 20.932 12.440 8.664 151 HD2 LYS 21 HD2 LYS 21 20.929 14.309 10.214 152 HD3 LYS 21 HD3 LYS 21 21.245 13.217 11.564 153 HE2 LYS 21 HE2 LYS 21 23.431 12.868 10.945 154 HE3 LYS 21 HE3 LYS 21 23.119 13.223 9.247 155 HZ1 LYS 21 HZ1 LYS 21 24.101 15.158 9.753 156 HZ2 LYS 21 HZ2 LYS 21 23.806 15.016 11.413 157 HZ3 LYS 21 HZ3 LYS 21 22.589 15.582 10.383 158 H VAL 22 H VAL 22 16.790 10.910 10.239 159 HA VAL 22 HA VAL 22 15.218 12.692 11.680 160 HB VAL 22 HB VAL 22 14.354 10.093 10.404 161 HG11 VAL 22 HG11 VAL 22 12.892 12.203 11.810 162 HG12 VAL 22 HG12 VAL 22 12.244 11.813 10.216 163 HG13 VAL 22 HG13 VAL 22 12.415 10.547 11.433 164 HG21 VAL 22 HG21 VAL 22 13.985 11.284 8.417 165 HG22 VAL 22 HG22 VAL 22 14.136 12.846 9.221 166 HG23 VAL 22 HG23 VAL 22 15.562 11.837 8.980 167 H LYS 23 H LYS 23 16.383 9.551 12.544 168 HA LYS 23 HA LYS 23 16.149 8.254 14.399 169 HB2 LYS 23 HB2 LYS 23 15.616 11.008 15.478 170 HB3 LYS 23 HB3 LYS 23 15.536 9.599 16.528 171 HG2 LYS 23 HG2 LYS 23 17.937 10.396 14.894 172 HG3 LYS 23 HG3 LYS 23 17.712 10.743 16.610 173 HD2 LYS 23 HD2 LYS 23 17.473 8.264 16.970 174 HD3 LYS 23 HD3 LYS 23 17.979 8.046 15.293 175 HE2 LYS 23 HE2 LYS 23 20.054 9.328 15.838 176 HE3 LYS 23 HE3 LYS 23 19.555 9.312 17.529 177 HZ1 LYS 23 HZ1 LYS 23 21.158 7.515 16.746 178 HZ2 LYS 23 HZ2 LYS 23 19.823 6.807 15.987 179 HZ3 LYS 23 HZ3 LYS 23 19.827 7.020 17.665 180 H THR 24 H THR 24 14.083 7.839 12.821 181 HA THR 24 HA THR 24 11.819 7.630 14.680 182 HB THR 24 HB THR 24 11.597 8.461 11.781 183 HG1 THR 24 HG1 THR 24 11.010 9.829 14.214 184 HG21 THR 24 HG21 THR 24 9.703 7.214 13.595 185 HG22 THR 24 HG22 THR 24 9.573 7.514 11.861 186 HG23 THR 24 HG23 THR 24 9.132 8.776 13.011 187 H ASP 25 H ASP 25 11.420 5.546 14.974 188 HA ASP 25 HA ASP 25 12.411 3.487 13.328 189 HB2 ASP 25 HB2 ASP 25 10.201 3.402 15.393 190 HB3 ASP 25 HB3 ASP 25 10.992 1.991 14.696 191 H GLY 26 H GLY 26 11.604 2.477 11.587 192 HA2 GLY 26 HA2 GLY 26 9.938 1.655 10.150 193 HA3 GLY 26 HA3 GLY 26 8.761 2.670 10.970 194 H TYR 27 H TYR 27 10.951 4.869 10.606 195 HA TYR 27 HA TYR 27 9.747 6.262 8.547 196 HB2 TYR 27 HB2 TYR 27 11.346 7.176 10.269 197 HB3 TYR 27 HB3 TYR 27 12.661 6.518 9.302 198 HD1 TYR 27 HD1 TYR 27 10.043 9.082 9.470 199 HD2 TYR 27 HD2 TYR 27 13.298 7.540 7.205 200 HE1 TYR 27 HE1 TYR 27 10.061 11.132 8.112 201 HE2 TYR 27 HE2 TYR 27 13.326 9.587 5.841 202 HH TYR 27 HH TYR 27 12.043 12.359 6.660 203 H PHE 28 H PHE 28 12.642 4.212 8.415 204 HA PHE 28 HA PHE 28 13.355 4.618 5.769 205 HB2 PHE 28 HB2 PHE 28 14.815 3.383 7.216 206 HB3 PHE 28 HB3 PHE 28 13.589 2.151 7.496 207 HD1 PHE 28 HD1 PHE 28 13.084 0.487 5.794 208 HD2 PHE 28 HD2 PHE 28 16.133 3.400 5.210 209 HE1 PHE 28 HE1 PHE 28 13.985 -0.835 3.924 210 HE2 PHE 28 HE2 PHE 28 17.037 2.083 3.339 211 HZ PHE 28 HZ PHE 28 15.964 -0.038 2.694 212 H TYR 29 H TYR 29 11.056 2.279 7.117 213 HA TYR 29 HA TYR 29 10.392 1.160 4.568 214 HB2 TYR 29 HB2 TYR 29 10.185 0.037 6.865 215 HB3 TYR 29 HB3 TYR 29 8.701 0.965 7.055 216 HD1 TYR 29 HD1 TYR 29 6.788 0.559 5.519 217 HD2 TYR 29 HD2 TYR 29 10.263 -1.896 5.474 218 HE1 TYR 29 HE1 TYR 29 5.544 -1.170 4.290 219 HE2 TYR 29 HE2 TYR 29 9.028 -3.631 4.243 220 HH TYR 29 HH TYR 29 5.935 -3.940 4.109 221 H GLU 30 H GLU 30 9.294 3.849 6.442 222 HA GLU 30 HA GLU 30 6.738 4.125 5.197 223 HB2 GLU 30 HB2 GLU 30 7.219 5.078 7.410 224 HB3 GLU 30 HB3 GLU 30 8.402 6.161 6.689 225 HG2 GLU 30 HG2 GLU 30 6.679 7.296 5.451 226 HG3 GLU 30 HG3 GLU 30 5.468 6.150 6.022 227 H CYS 31 H CYS 31 9.798 5.926 4.864 228 HA CYS 31 HA CYS 31 8.951 7.533 2.714 229 HB2 CYS 31 HB2 CYS 31 11.374 7.951 2.355 230 HB3 CYS 31 HB3 CYS 31 10.884 8.151 4.035 231 H CYS 32 H CYS 32 10.170 4.283 2.867 232 HA CYS 32 HA CYS 32 10.997 3.999 0.186 233 HB2 CYS 32 HB2 CYS 32 10.308 2.160 2.417 234 HB3 CYS 32 HB3 CYS 32 10.284 1.485 0.791 235 H THR 33 H THR 33 7.879 4.046 1.675 236 HA THR 33 HA THR 33 6.655 3.415 -0.930 237 HB THR 33 HB THR 33 4.717 2.460 0.262 238 HG1 THR 33 HG1 THR 33 6.277 2.392 2.618 239 HG21 THR 33 HG21 THR 33 5.863 0.603 -0.257 240 HG22 THR 33 HG22 THR 33 6.351 0.579 1.438 241 HG23 THR 33 HG23 THR 33 7.401 1.316 0.228 242 H SER 34 H SER 34 7.406 5.957 0.576 243 HA SER 34 HA SER 34 4.793 7.260 0.255 244 HB2 SER 34 HB2 SER 34 6.745 7.723 2.521 245 HB3 SER 34 HB3 SER 34 5.336 8.732 2.195 246 HG SER 34 HG SER 34 5.249 5.945 2.726 247 H ASP 35 H ASP 35 5.157 8.341 -1.596 248 HA ASP 35 HA ASP 35 7.637 9.465 -2.354 249 HB2 ASP 35 HB2 ASP 35 6.442 10.463 -4.194 250 HB3 ASP 35 HB3 ASP 35 5.802 8.843 -3.933 251 H SER 36 H SER 36 4.907 10.690 -0.553 252 HA SER 36 HA SER 36 5.688 13.440 -0.687 253 HB2 SER 36 HB2 SER 36 3.934 13.826 0.948 254 HB3 SER 36 HB3 SER 36 3.344 12.702 -0.276 255 HG SER 36 HG SER 36 2.976 11.372 1.293 256 H THR 37 H THR 37 6.000 10.869 1.733 257 HA THR 37 HA THR 37 7.183 12.383 3.764 258 HB THR 37 HB THR 37 7.687 9.465 3.152 259 HG1 THR 37 HG1 THR 37 5.411 10.367 3.532 260 HG21 THR 37 HG21 THR 37 7.708 9.800 5.880 261 HG22 THR 37 HG22 THR 37 8.523 11.254 5.305 262 HG23 THR 37 HG23 THR 37 9.135 9.663 4.854 263 H PHE 38 H PHE 38 8.497 11.087 0.823 264 HA PHE 38 HA PHE 38 11.238 11.176 1.553 265 HB2 PHE 38 HB2 PHE 38 10.062 9.996 -0.462 266 HB3 PHE 38 HB3 PHE 38 10.308 11.539 -1.275 267 HD1 PHE 38 HD1 PHE 38 11.990 8.660 0.274 268 HD2 PHE 38 HD2 PHE 38 12.466 12.223 -2.005 269 HE1 PHE 38 HE1 PHE 38 14.293 7.994 -0.278 270 HE2 PHE 38 HE2 PHE 38 14.770 11.562 -2.562 271 HZ PHE 38 HZ PHE 38 15.686 9.445 -1.699 272 H LYS 39 H LYS 39 8.982 13.527 0.292 273 HA LYS 39 HA LYS 39 10.668 15.471 -0.706 274 HB2 LYS 39 HB2 LYS 39 8.124 15.843 0.885 275 HB3 LYS 39 HB3 LYS 39 8.902 17.100 -0.069 276 HG2 LYS 39 HG2 LYS 39 8.639 15.547 -2.058 277 HG3 LYS 39 HG3 LYS 39 7.566 14.591 -1.032 278 HD2 LYS 39 HD2 LYS 39 6.089 15.997 -2.137 279 HD3 LYS 39 HD3 LYS 39 6.361 16.849 -0.615 280 HE2 LYS 39 HE2 LYS 39 8.167 18.147 -1.812 281 HE3 LYS 39 HE3 LYS 39 7.570 17.435 -3.309 282 HZ1 LYS 39 HZ1 LYS 39 6.343 19.320 -3.286 283 HZ2 LYS 39 HZ2 LYS 39 6.351 19.462 -1.601 284 HZ3 LYS 39 HZ3 LYS 39 5.306 18.364 -2.351 285 H LYS 40 H LYS 40 9.510 15.168 2.651 286 HA LYS 40 HA LYS 40 10.987 17.305 3.699 287 HB2 LYS 40 HB2 LYS 40 9.723 14.860 4.875 288 HB3 LYS 40 HB3 LYS 40 10.763 15.858 5.881 289 HG2 LYS 40 HG2 LYS 40 8.481 16.518 6.202 290 HG3 LYS 40 HG3 LYS 40 9.341 17.808 5.357 291 HD2 LYS 40 HD2 LYS 40 8.285 17.349 3.330 292 HD3 LYS 40 HD3 LYS 40 7.817 15.723 3.834 293 HE2 LYS 40 HE2 LYS 40 6.254 16.705 5.463 294 HE3 LYS 40 HE3 LYS 40 6.699 18.315 4.900 295 HZ1 LYS 40 HZ1 LYS 40 5.485 18.095 3.034 296 HZ2 LYS 40 HZ2 LYS 40 4.632 16.954 3.945 297 HZ3 LYS 40 HZ3 LYS 40 5.822 16.447 2.855 298 H CYS 41 H CYS 41 11.759 13.847 3.493 299 HA CYS 41 HA CYS 41 14.201 13.913 4.847 300 HB2 CYS 41 HB2 CYS 41 13.163 11.802 4.361 301 HB3 CYS 41 HB3 CYS 41 13.222 12.111 2.629 302 H GLN 42 H GLN 42 13.434 14.503 1.452 303 HA GLN 42 HA GLN 42 15.997 14.595 0.396 304 HB2 GLN 42 HB2 GLN 42 13.385 15.814 -0.328 305 HB3 GLN 42 HB3 GLN 42 14.821 16.474 -1.100 306 HG2 GLN 42 HG2 GLN 42 15.338 13.948 -1.576 307 HG3 GLN 42 HG3 GLN 42 13.598 13.775 -1.353 308 HE21 GLN 42 HE21 GLN 42 12.570 13.755 -3.206 309 HE22 GLN 42 HE22 GLN 42 12.952 14.700 -4.601 310 H ASP 43 H ASP 43 14.223 17.017 2.217 311 HA ASP 43 HA ASP 43 16.042 19.153 1.749 312 HB2 ASP 43 HB2 ASP 43 13.613 19.291 2.574 313 HB3 ASP 43 HB3 ASP 43 14.261 18.908 4.166 314 H LEU 44 H LEU 44 15.683 16.763 4.334 315 HA LEU 44 HA LEU 44 17.609 17.766 6.090 316 HB2 LEU 44 HB2 LEU 44 17.029 14.849 5.634 317 HB3 LEU 44 HB3 LEU 44 17.622 15.611 7.109 318 HG LEU 44 HG LEU 44 14.864 15.955 5.931 319 HD11 LEU 44 HD11 LEU 44 15.212 14.758 8.586 320 HD12 LEU 44 HD12 LEU 44 15.798 13.774 7.245 321 HD13 LEU 44 HD13 LEU 44 14.121 14.318 7.272 322 HD21 LEU 44 HD21 LEU 44 14.720 16.835 8.483 323 HD22 LEU 44 HD22 LEU 44 14.972 17.883 7.086 324 HD23 LEU 44 HD23 LEU 44 16.350 17.351 8.051 325 H LEU 45 H LEU 45 17.956 15.289 3.553 326 HA LEU 45 HA LEU 45 20.746 14.960 3.899 327 HB2 LEU 45 HB2 LEU 45 19.097 14.425 1.433 328 HB3 LEU 45 HB3 LEU 45 20.688 13.759 1.797 329 HG LEU 45 HG LEU 45 18.174 13.175 3.360 330 HD11 LEU 45 HD11 LEU 45 19.568 11.681 1.158 331 HD12 LEU 45 HD12 LEU 45 17.875 12.163 1.258 332 HD13 LEU 45 HD13 LEU 45 18.492 10.889 2.310 333 HD21 LEU 45 HD21 LEU 45 19.894 12.812 4.855 334 HD22 LEU 45 HD22 LEU 45 21.029 12.324 3.596 335 HD23 LEU 45 HD23 LEU 45 19.737 11.229 4.092 336 H HIS 46 H HIS 46 18.823 17.258 2.160 337 HA HIS 46 HA HIS 46 21.207 18.300 0.796 338 HB2 HIS 46 HB2 HIS 46 19.044 17.784 -0.479 339 HB3 HIS 46 HB3 HIS 46 18.371 19.201 0.322 340 HD1 HIS 46 HD1 HIS 46 21.413 18.378 -1.817 341 HD2 HIS 46 HD2 HIS 46 18.732 21.469 -1.098 342 HE1 HIS 46 HE1 HIS 46 22.028 20.193 -3.445 Start of MODEL 9 1 H1 ALA 1 H1 ALA 1 -0.180 -1.493 0.183 2 HA ALA 1 HA ALA 1 1.855 0.208 -0.439 3 HB1 ALA 1 HB1 ALA 1 0.986 -1.196 1.929 4 HB2 ALA 1 HB2 ALA 1 2.738 -0.996 1.909 5 HB3 ALA 1 HB3 ALA 1 1.689 0.414 1.768 6 H ASP 2 H ASP 2 3.015 -0.645 -2.223 7 HA ASP 2 HA ASP 2 4.720 -2.965 -1.713 8 HB2 ASP 2 HB2 ASP 2 4.665 -1.409 -4.284 9 HB3 ASP 2 HB3 ASP 2 5.062 -3.106 -4.027 10 H ASN 3 H ASN 3 6.923 -2.880 -1.607 11 HA ASN 3 HA ASN 3 8.081 -0.329 -0.942 12 HB2 ASN 3 HB2 ASN 3 8.919 -3.176 -0.788 13 HB3 ASN 3 HB3 ASN 3 10.203 -1.975 -0.896 14 HD21 ASN 3 HD21 ASN 3 10.698 -2.867 1.250 15 HD22 ASN 3 HD22 ASN 3 9.904 -2.182 2.623 16 H LYS 4 H LYS 4 8.741 1.030 -2.462 17 HA LYS 4 HA LYS 4 9.414 0.140 -5.114 18 HB2 LYS 4 HB2 LYS 4 9.301 2.821 -3.760 19 HB3 LYS 4 HB3 LYS 4 9.995 2.649 -5.367 20 HG2 LYS 4 HG2 LYS 4 7.994 2.409 -6.344 21 HG3 LYS 4 HG3 LYS 4 7.361 1.406 -5.036 22 HD2 LYS 4 HD2 LYS 4 6.619 3.213 -3.829 23 HD3 LYS 4 HD3 LYS 4 7.821 4.305 -4.520 24 HE2 LYS 4 HE2 LYS 4 5.730 4.959 -5.416 25 HE3 LYS 4 HE3 LYS 4 6.575 4.101 -6.703 26 HZ1 LYS 4 HZ1 LYS 4 4.460 3.211 -6.770 27 HZ2 LYS 4 HZ2 LYS 4 4.277 3.209 -5.089 28 HZ3 LYS 4 HZ3 LYS 4 5.288 2.074 -5.830 29 H CYS 5 H CYS 5 11.124 0.949 -2.213 30 HA CYS 5 HA CYS 5 13.623 1.655 -3.185 31 HB2 CYS 5 HB2 CYS 5 12.831 0.115 -0.712 32 HB3 CYS 5 HB3 CYS 5 14.488 0.616 -1.033 33 H GLU 6 H GLU 6 12.066 -1.455 -3.083 34 HA GLU 6 HA GLU 6 14.347 -3.084 -3.402 35 HB2 GLU 6 HB2 GLU 6 11.418 -3.419 -3.827 36 HB3 GLU 6 HB3 GLU 6 12.492 -4.597 -4.568 37 HG2 GLU 6 HG2 GLU 6 12.464 -3.900 -1.641 38 HG3 GLU 6 HG3 GLU 6 11.650 -5.290 -2.359 39 H ASN 7 H ASN 7 12.503 -1.153 -5.619 40 HA ASN 7 HA ASN 7 13.775 -2.380 -7.941 41 HB2 ASN 7 HB2 ASN 7 11.699 -0.188 -7.732 42 HB3 ASN 7 HB3 ASN 7 12.317 -0.843 -9.245 43 HD21 ASN 7 HD21 ASN 7 9.675 -0.915 -8.838 44 HD22 ASN 7 HD22 ASN 7 9.143 -2.528 -8.521 45 H SER 8 H SER 8 13.903 0.504 -5.991 46 HA SER 8 HA SER 8 15.982 1.595 -7.771 47 HB2 SER 8 HB2 SER 8 13.982 3.044 -7.494 48 HB3 SER 8 HB3 SER 8 14.288 3.094 -5.758 49 HG SER 8 HG SER 8 15.221 4.757 -7.455 50 H LEU 9 H LEU 9 17.961 1.241 -7.035 51 HA LEU 9 HA LEU 9 18.536 0.482 -4.365 52 HB2 LEU 9 HB2 LEU 9 20.789 0.360 -5.029 53 HB3 LEU 9 HB3 LEU 9 19.840 -0.131 -6.430 54 HG LEU 9 HG LEU 9 20.148 2.439 -7.050 55 HD11 LEU 9 HD11 LEU 9 21.510 3.477 -5.625 56 HD12 LEU 9 HD12 LEU 9 22.810 2.542 -6.362 57 HD13 LEU 9 HD13 LEU 9 22.034 1.963 -4.888 58 HD21 LEU 9 HD21 LEU 9 20.845 0.985 -8.665 59 HD22 LEU 9 HD22 LEU 9 21.826 0.035 -7.548 60 HD23 LEU 9 HD23 LEU 9 22.408 1.598 -8.125 61 H ARG 10 H ARG 10 18.728 3.522 -6.121 62 HA ARG 10 HA ARG 10 20.182 4.963 -4.170 63 HB2 ARG 10 HB2 ARG 10 18.504 5.674 -6.530 64 HB3 ARG 10 HB3 ARG 10 18.881 6.941 -5.371 65 HG2 ARG 10 HG2 ARG 10 21.278 6.473 -5.673 66 HG3 ARG 10 HG3 ARG 10 20.866 5.258 -6.885 67 HD2 ARG 10 HD2 ARG 10 21.374 7.164 -8.136 68 HD3 ARG 10 HD3 ARG 10 19.612 7.145 -8.076 69 HE ARG 10 HE ARG 10 20.630 8.684 -5.942 70 HH11 ARG 10 HH11 ARG 10 20.214 8.765 -9.398 71 HH12 ARG 10 HH12 ARG 10 20.122 10.493 -9.477 72 HH21 ARG 10 HH21 ARG 10 20.512 10.960 -6.034 73 HH22 ARG 10 HH22 ARG 10 20.293 11.741 -7.564 74 H ARG 11 H ARG 11 16.764 4.304 -4.625 75 HA ARG 11 HA ARG 11 15.749 6.188 -2.795 76 HB2 ARG 11 HB2 ARG 11 14.475 4.808 -4.534 77 HB3 ARG 11 HB3 ARG 11 14.499 3.505 -3.353 78 HG2 ARG 11 HG2 ARG 11 12.439 4.509 -3.013 79 HG3 ARG 11 HG3 ARG 11 13.449 5.217 -1.750 80 HD2 ARG 11 HD2 ARG 11 12.228 7.005 -2.700 81 HD3 ARG 11 HD3 ARG 11 13.869 7.137 -3.332 82 HE ARG 11 HE ARG 11 12.580 5.687 -5.224 83 HH11 ARG 11 HH11 ARG 11 11.928 8.731 -3.665 84 HH12 ARG 11 HH12 ARG 11 11.106 9.405 -5.034 85 HH21 ARG 11 HH21 ARG 11 11.501 6.563 -7.032 86 HH22 ARG 11 HH22 ARG 11 10.863 8.170 -6.948 87 H GLU 12 H GLU 12 16.967 2.912 -2.395 88 HA GLU 12 HA GLU 12 16.138 2.624 0.314 89 HB2 GLU 12 HB2 GLU 12 16.556 0.636 -0.940 90 HB3 GLU 12 HB3 GLU 12 18.177 1.168 -1.364 91 HG2 GLU 12 HG2 GLU 12 18.961 0.838 0.846 92 HG3 GLU 12 HG3 GLU 12 17.325 0.608 1.461 93 H ILE 13 H ILE 13 19.300 3.308 -1.177 94 HA ILE 13 HA ILE 13 20.770 3.619 1.164 95 HB ILE 13 HB ILE 13 21.156 5.086 -1.448 96 HG12 ILE 13 HG12 ILE 13 22.484 2.550 -0.477 97 HG13 ILE 13 HG13 ILE 13 21.103 2.571 -1.568 98 HG21 ILE 13 HG21 ILE 13 23.630 4.744 -0.356 99 HG22 ILE 13 HG22 ILE 13 22.676 6.222 -0.257 100 HG23 ILE 13 HG23 ILE 13 22.645 5.063 1.071 101 HD11 ILE 13 HD11 ILE 13 22.664 4.148 -2.974 102 HD12 ILE 13 HD12 ILE 13 23.929 3.318 -2.067 103 HD13 ILE 13 HD13 ILE 13 22.806 2.393 -3.064 104 H ALA 14 H ALA 14 18.701 5.895 -0.538 105 HA ALA 14 HA ALA 14 19.466 8.194 0.948 106 HB1 ALA 14 HB1 ALA 14 17.110 8.969 0.089 107 HB2 ALA 14 HB2 ALA 14 18.462 8.780 -1.028 108 HB3 ALA 14 HB3 ALA 14 17.236 7.518 -0.907 109 H CYS 15 H CYS 15 16.916 5.779 1.312 110 HA CYS 15 HA CYS 15 15.629 7.099 3.492 111 HB2 CYS 15 HB2 CYS 15 15.397 4.456 2.142 112 HB3 CYS 15 HB3 CYS 15 14.759 4.588 3.778 113 H GLY 16 H GLY 16 18.076 4.576 3.201 114 HA2 GLY 16 HA2 GLY 16 18.169 3.671 5.824 115 HA3 GLY 16 HA3 GLY 16 19.550 3.720 4.738 116 H GLN 17 H GLN 17 19.824 6.465 4.393 117 HA GLN 17 HA GLN 17 21.267 7.155 6.727 118 HB2 GLN 17 HB2 GLN 17 20.502 8.679 4.247 119 HB3 GLN 17 HB3 GLN 17 21.389 9.442 5.560 120 HG2 GLN 17 HG2 GLN 17 22.975 7.371 5.259 121 HG3 GLN 17 HG3 GLN 17 22.262 7.343 3.647 122 HE21 GLN 17 HE21 GLN 17 24.002 7.989 2.495 123 HE22 GLN 17 HE22 GLN 17 24.751 9.537 2.656 124 H CYS 18 H CYS 18 18.335 8.596 5.296 125 HA CYS 18 HA CYS 18 17.809 10.427 7.327 126 HB2 CYS 18 HB2 CYS 18 16.226 9.147 5.169 127 HB3 CYS 18 HB3 CYS 18 15.312 9.883 6.481 128 H ARG 19 H ARG 19 17.133 7.004 7.120 129 HA ARG 19 HA ARG 19 15.222 6.757 9.137 130 HB2 ARG 19 HB2 ARG 19 15.679 4.883 7.727 131 HB3 ARG 19 HB3 ARG 19 17.374 4.865 8.196 132 HG2 ARG 19 HG2 ARG 19 16.709 4.237 10.482 133 HG3 ARG 19 HG3 ARG 19 15.026 4.190 9.955 134 HD2 ARG 19 HD2 ARG 19 15.280 2.218 8.893 135 HD3 ARG 19 HD3 ARG 19 16.895 2.624 8.313 136 HE ARG 19 HE ARG 19 16.832 2.122 11.127 137 HH11 ARG 19 HH11 ARG 19 16.964 0.614 7.992 138 HH12 ARG 19 HH12 ARG 19 17.741 -0.822 8.572 139 HH21 ARG 19 HH21 ARG 19 17.854 0.236 11.902 140 HH22 ARG 19 HH22 ARG 19 18.245 -1.037 10.796 141 H ASP 20 H ASP 20 18.728 6.987 9.311 142 HA ASP 20 HA ASP 20 18.792 6.498 12.156 143 HB2 ASP 20 HB2 ASP 20 20.928 7.400 10.215 144 HB3 ASP 20 HB3 ASP 20 21.217 7.073 11.921 145 H LYS 21 H LYS 21 19.386 9.286 10.026 146 HA LYS 21 HA LYS 21 19.905 11.174 12.013 147 HB2 LYS 21 HB2 LYS 21 18.601 11.573 9.314 148 HB3 LYS 21 HB3 LYS 21 19.255 12.861 10.318 149 HG2 LYS 21 HG2 LYS 21 21.034 10.600 9.567 150 HG3 LYS 21 HG3 LYS 21 20.647 11.821 8.353 151 HD2 LYS 21 HD2 LYS 21 22.583 12.654 9.331 152 HD3 LYS 21 HD3 LYS 21 21.306 13.518 10.190 153 HE2 LYS 21 HE2 LYS 21 21.587 12.267 12.123 154 HE3 LYS 21 HE3 LYS 21 22.366 10.937 11.268 155 HZ1 LYS 21 HZ1 LYS 21 23.700 13.547 11.309 156 HZ2 LYS 21 HZ2 LYS 21 24.371 11.995 11.256 157 HZ3 LYS 21 HZ3 LYS 21 23.749 12.598 12.709 158 H VAL 22 H VAL 22 16.830 10.702 10.260 159 HA VAL 22 HA VAL 22 15.267 12.410 11.782 160 HB VAL 22 HB VAL 22 14.361 9.826 10.505 161 HG11 VAL 22 HG11 VAL 22 12.967 12.011 11.867 162 HG12 VAL 22 HG12 VAL 22 12.306 11.605 10.282 163 HG13 VAL 22 HG13 VAL 22 12.439 10.363 11.528 164 HG21 VAL 22 HG21 VAL 22 15.487 12.098 9.304 165 HG22 VAL 22 HG22 VAL 22 14.652 10.763 8.510 166 HG23 VAL 22 HG23 VAL 22 13.752 12.196 9.004 167 H LYS 23 H LYS 23 16.426 9.222 12.517 168 HA LYS 23 HA LYS 23 16.230 7.876 14.341 169 HB2 LYS 23 HB2 LYS 23 15.762 10.600 15.524 170 HB3 LYS 23 HB3 LYS 23 15.712 9.157 16.528 171 HG2 LYS 23 HG2 LYS 23 18.013 8.615 15.739 172 HG3 LYS 23 HG3 LYS 23 18.043 10.181 14.925 173 HD2 LYS 23 HD2 LYS 23 17.313 10.103 17.809 174 HD3 LYS 23 HD3 LYS 23 19.007 9.869 17.368 175 HE2 LYS 23 HE2 LYS 23 18.803 12.176 17.709 176 HE3 LYS 23 HE3 LYS 23 18.747 11.983 15.958 177 HZ1 LYS 23 HZ1 LYS 23 16.225 11.996 17.457 178 HZ2 LYS 23 HZ2 LYS 23 16.539 12.510 15.877 179 HZ3 LYS 23 HZ3 LYS 23 17.014 13.469 17.188 180 H THR 24 H THR 24 14.118 7.524 12.822 181 HA THR 24 HA THR 24 11.904 7.301 14.738 182 HB THR 24 HB THR 24 11.610 8.212 11.869 183 HG1 THR 24 HG1 THR 24 10.718 9.628 14.140 184 HG21 THR 24 HG21 THR 24 9.772 6.880 13.637 185 HG22 THR 24 HG22 THR 24 9.544 7.381 11.961 186 HG23 THR 24 HG23 THR 24 9.199 8.507 13.273 187 H ASP 25 H ASP 25 11.484 5.215 14.988 188 HA ASP 25 HA ASP 25 12.399 3.185 13.267 189 HB2 ASP 25 HB2 ASP 25 10.870 1.704 14.612 190 HB3 ASP 25 HB3 ASP 25 12.003 2.656 15.567 191 H GLY 26 H GLY 26 11.571 2.312 11.474 192 HA2 GLY 26 HA2 GLY 26 9.844 1.524 10.072 193 HA3 GLY 26 HA3 GLY 26 8.708 2.553 10.932 194 H TYR 27 H TYR 27 10.944 4.704 10.580 195 HA TYR 27 HA TYR 27 9.744 6.163 8.561 196 HB2 TYR 27 HB2 TYR 27 11.371 7.019 10.282 197 HB3 TYR 27 HB3 TYR 27 12.669 6.343 9.304 198 HD1 TYR 27 HD1 TYR 27 10.070 8.940 9.471 199 HD2 TYR 27 HD2 TYR 27 13.363 7.403 7.259 200 HE1 TYR 27 HE1 TYR 27 10.133 11.007 8.141 201 HE2 TYR 27 HE2 TYR 27 13.436 9.467 5.923 202 HH TYR 27 HH TYR 27 11.372 12.219 6.678 203 H PHE 28 H PHE 28 12.611 4.076 8.361 204 HA PHE 28 HA PHE 28 13.307 4.515 5.720 205 HB2 PHE 28 HB2 PHE 28 14.749 3.217 7.129 206 HB3 PHE 28 HB3 PHE 28 13.499 2.006 7.390 207 HD1 PHE 28 HD1 PHE 28 12.950 0.390 5.656 208 HD2 PHE 28 HD2 PHE 28 16.052 3.254 5.114 209 HE1 PHE 28 HE1 PHE 28 13.810 -0.908 3.751 210 HE2 PHE 28 HE2 PHE 28 16.917 1.961 3.207 211 HZ PHE 28 HZ PHE 28 15.797 -0.123 2.524 212 H TYR 29 H TYR 29 10.969 2.195 7.034 213 HA TYR 29 HA TYR 29 10.262 1.149 4.465 214 HB2 TYR 29 HB2 TYR 29 10.051 -0.110 6.628 215 HB3 TYR 29 HB3 TYR 29 8.700 0.937 7.045 216 HD1 TYR 29 HD1 TYR 29 6.579 0.776 5.823 217 HD2 TYR 29 HD2 TYR 29 9.813 -1.859 4.989 218 HE1 TYR 29 HE1 TYR 29 5.041 -0.722 4.622 219 HE2 TYR 29 HE2 TYR 29 8.285 -3.363 3.785 220 HH TYR 29 HH TYR 29 5.870 -3.879 3.736 221 H GLU 30 H GLU 30 9.240 3.819 6.406 222 HA GLU 30 HA GLU 30 6.678 4.175 5.193 223 HB2 GLU 30 HB2 GLU 30 7.304 5.064 7.440 224 HB3 GLU 30 HB3 GLU 30 8.366 6.218 6.645 225 HG2 GLU 30 HG2 GLU 30 6.542 7.530 6.898 226 HG3 GLU 30 HG3 GLU 30 6.145 6.809 5.339 227 H CYS 31 H CYS 31 9.771 5.917 4.866 228 HA CYS 31 HA CYS 31 8.936 7.585 2.758 229 HB2 CYS 31 HB2 CYS 31 11.372 7.950 2.379 230 HB3 CYS 31 HB3 CYS 31 10.891 8.149 4.061 231 H CYS 32 H CYS 32 10.092 4.310 2.834 232 HA CYS 32 HA CYS 32 10.881 4.069 0.134 233 HB2 CYS 32 HB2 CYS 32 10.202 2.192 2.338 234 HB3 CYS 32 HB3 CYS 32 10.158 1.552 0.698 235 H THR 33 H THR 33 7.790 4.127 1.674 236 HA THR 33 HA THR 33 6.515 3.544 -0.918 237 HB THR 33 HB THR 33 4.682 2.455 0.148 238 HG1 THR 33 HG1 THR 33 5.825 3.522 2.493 239 HG21 THR 33 HG21 THR 33 5.793 0.572 1.332 240 HG22 THR 33 HG22 THR 33 7.289 1.507 1.341 241 HG23 THR 33 HG23 THR 33 6.576 0.997 -0.189 242 H SER 34 H SER 34 7.331 6.061 0.596 243 HA SER 34 HA SER 34 4.735 7.409 0.326 244 HB2 SER 34 HB2 SER 34 5.158 7.123 2.724 245 HB3 SER 34 HB3 SER 34 6.737 7.887 2.548 246 HG SER 34 HG SER 34 4.414 9.240 1.723 247 H ASP 35 H ASP 35 5.075 8.519 -1.509 248 HA ASP 35 HA ASP 35 7.562 9.596 -2.312 249 HB2 ASP 35 HB2 ASP 35 4.727 9.936 -3.229 250 HB3 ASP 35 HB3 ASP 35 5.985 10.989 -3.869 251 H SER 36 H SER 36 4.923 10.844 -0.403 252 HA SER 36 HA SER 36 5.714 13.585 -0.534 253 HB2 SER 36 HB2 SER 36 3.926 12.119 1.419 254 HB3 SER 36 HB3 SER 36 4.130 13.870 1.375 255 HG SER 36 HG SER 36 3.047 13.972 -0.484 256 H THR 37 H THR 37 6.077 11.038 1.920 257 HA THR 37 HA THR 37 7.436 12.527 3.841 258 HB THR 37 HB THR 37 7.757 9.586 3.210 259 HG1 THR 37 HG1 THR 37 6.188 9.369 4.880 260 HG21 THR 37 HG21 THR 37 9.583 10.205 4.591 261 HG22 THR 37 HG22 THR 37 8.381 9.491 5.666 262 HG23 THR 37 HG23 THR 37 8.567 11.242 5.591 263 H PHE 38 H PHE 38 8.536 11.207 0.830 264 HA PHE 38 HA PHE 38 11.316 11.202 1.388 265 HB2 PHE 38 HB2 PHE 38 10.051 10.050 -0.544 266 HB3 PHE 38 HB3 PHE 38 10.146 11.610 -1.355 267 HD1 PHE 38 HD1 PHE 38 12.389 9.251 0.473 268 HD2 PHE 38 HD2 PHE 38 11.897 11.935 -2.793 269 HE1 PHE 38 HE1 PHE 38 14.650 8.693 -0.321 270 HE2 PHE 38 HE2 PHE 38 14.157 11.381 -3.593 271 HZ PHE 38 HZ PHE 38 15.537 9.760 -2.356 272 H LYS 39 H LYS 39 9.071 13.641 0.270 273 HA LYS 39 HA LYS 39 10.800 15.542 -0.763 274 HB2 LYS 39 HB2 LYS 39 8.237 15.871 0.796 275 HB3 LYS 39 HB3 LYS 39 9.073 17.217 0.033 276 HG2 LYS 39 HG2 LYS 39 8.876 15.970 -2.140 277 HG3 LYS 39 HG3 LYS 39 7.813 14.836 -1.302 278 HD2 LYS 39 HD2 LYS 39 6.151 16.428 -0.993 279 HD3 LYS 39 HD3 LYS 39 7.269 17.779 -1.195 280 HE2 LYS 39 HE2 LYS 39 7.430 17.365 -3.554 281 HE3 LYS 39 HE3 LYS 39 6.498 15.876 -3.403 282 HZ1 LYS 39 HZ1 LYS 39 5.107 17.633 -4.235 283 HZ2 LYS 39 HZ2 LYS 39 5.498 18.632 -2.928 284 HZ3 LYS 39 HZ3 LYS 39 4.597 17.222 -2.675 285 H LYS 40 H LYS 40 9.724 15.169 2.610 286 HA LYS 40 HA LYS 40 11.246 17.286 3.661 287 HB2 LYS 40 HB2 LYS 40 10.015 14.822 4.858 288 HB3 LYS 40 HB3 LYS 40 11.010 15.891 5.838 289 HG2 LYS 40 HG2 LYS 40 8.767 16.540 6.184 290 HG3 LYS 40 HG3 LYS 40 9.490 17.769 5.144 291 HD2 LYS 40 HD2 LYS 40 8.442 16.819 3.200 292 HD3 LYS 40 HD3 LYS 40 7.853 15.443 4.137 293 HE2 LYS 40 HE2 LYS 40 6.097 17.117 3.712 294 HE3 LYS 40 HE3 LYS 40 6.416 16.896 5.432 295 HZ1 LYS 40 HZ1 LYS 40 7.351 18.954 5.619 296 HZ2 LYS 40 HZ2 LYS 40 6.222 19.272 4.400 297 HZ3 LYS 40 HZ3 LYS 40 7.847 19.019 4.003 298 H CYS 41 H CYS 41 11.910 13.785 3.607 299 HA CYS 41 HA CYS 41 14.396 13.832 4.839 300 HB2 CYS 41 HB2 CYS 41 13.292 11.736 4.445 301 HB3 CYS 41 HB3 CYS 41 13.309 11.992 2.703 302 H GLN 42 H GLN 42 13.532 14.429 1.479 303 HA GLN 42 HA GLN 42 16.075 14.394 0.340 304 HB2 GLN 42 HB2 GLN 42 13.486 15.702 -0.343 305 HB3 GLN 42 HB3 GLN 42 14.929 16.235 -1.196 306 HG2 GLN 42 HG2 GLN 42 14.298 13.325 -1.013 307 HG3 GLN 42 HG3 GLN 42 13.460 14.342 -2.184 308 HE21 GLN 42 HE21 GLN 42 14.346 14.377 -4.109 309 HE22 GLN 42 HE22 GLN 42 16.021 14.157 -4.471 310 H ASP 43 H ASP 43 14.418 16.896 2.158 311 HA ASP 43 HA ASP 43 16.275 18.976 1.582 312 HB2 ASP 43 HB2 ASP 43 13.911 19.295 2.407 313 HB3 ASP 43 HB3 ASP 43 14.468 18.774 3.995 314 H LEU 44 H LEU 44 15.978 16.579 4.150 315 HA LEU 44 HA LEU 44 17.951 17.599 5.868 316 HB2 LEU 44 HB2 LEU 44 17.330 14.682 5.492 317 HB3 LEU 44 HB3 LEU 44 17.920 15.487 6.945 318 HG LEU 44 HG LEU 44 15.157 15.684 5.754 319 HD11 LEU 44 HD11 LEU 44 15.556 14.871 8.542 320 HD12 LEU 44 HD12 LEU 44 16.177 13.737 7.344 321 HD13 LEU 44 HD13 LEU 44 14.481 14.216 7.307 322 HD21 LEU 44 HD21 LEU 44 15.490 17.822 6.588 323 HD22 LEU 44 HD22 LEU 44 16.521 17.259 7.904 324 HD23 LEU 44 HD23 LEU 44 14.780 16.975 7.962 325 H LEU 45 H LEU 45 18.175 15.064 3.374 326 HA LEU 45 HA LEU 45 20.974 14.709 3.648 327 HB2 LEU 45 HB2 LEU 45 19.231 14.086 1.271 328 HB3 LEU 45 HB3 LEU 45 20.831 13.425 1.598 329 HG LEU 45 HG LEU 45 18.545 12.956 3.484 330 HD11 LEU 45 HD11 LEU 45 18.174 10.810 2.304 331 HD12 LEU 45 HD12 LEU 45 19.225 11.379 1.007 332 HD13 LEU 45 HD13 LEU 45 17.715 12.222 1.352 333 HD21 LEU 45 HD21 LEU 45 20.550 10.886 3.009 334 HD22 LEU 45 HD22 LEU 45 19.947 11.558 4.525 335 HD23 LEU 45 HD23 LEU 45 21.220 12.393 3.633 336 H HIS 46 H HIS 46 19.011 16.956 1.892 337 HA HIS 46 HA HIS 46 21.346 17.909 0.388 338 HB2 HIS 46 HB2 HIS 46 19.198 17.397 -0.833 339 HB3 HIS 46 HB3 HIS 46 18.464 18.745 0.031 340 HD1 HIS 46 HD1 HIS 46 18.069 20.055 -2.155 341 HD2 HIS 46 HD2 HIS 46 22.061 19.186 -1.402 342 HE1 HIS 46 HE1 HIS 46 19.381 21.473 -3.765 Start of MODEL 10 1 H1 ALA 1 H1 ALA 1 0.937 -3.450 -1.228 2 HA ALA 1 HA ALA 1 1.639 -0.683 -1.694 3 HB1 ALA 1 HB1 ALA 1 2.972 -0.632 0.489 4 HB2 ALA 1 HB2 ALA 1 1.227 -0.393 0.590 5 HB3 ALA 1 HB3 ALA 1 1.929 -1.956 1.008 6 H ASP 2 H ASP 2 3.298 -0.810 -3.042 7 HA ASP 2 HA ASP 2 5.117 -3.103 -2.867 8 HB2 ASP 2 HB2 ASP 2 5.128 -1.096 -5.102 9 HB3 ASP 2 HB3 ASP 2 5.624 -2.786 -5.129 10 H ASN 3 H ASN 3 7.271 -2.889 -2.495 11 HA ASN 3 HA ASN 3 8.157 -0.412 -1.322 12 HB2 ASN 3 HB2 ASN 3 9.210 -3.186 -1.533 13 HB3 ASN 3 HB3 ASN 3 10.386 -1.897 -1.296 14 HD21 ASN 3 HD21 ASN 3 10.881 -1.558 0.734 15 HD22 ASN 3 HD22 ASN 3 9.837 -1.777 2.093 16 H LYS 4 H LYS 4 8.506 1.172 -2.783 17 HA LYS 4 HA LYS 4 9.543 0.810 -5.375 18 HB2 LYS 4 HB2 LYS 4 9.629 3.305 -3.669 19 HB3 LYS 4 HB3 LYS 4 9.808 3.236 -5.418 20 HG2 LYS 4 HG2 LYS 4 7.332 2.151 -4.162 21 HG3 LYS 4 HG3 LYS 4 7.527 3.896 -4.340 22 HD2 LYS 4 HD2 LYS 4 7.842 1.937 -6.609 23 HD3 LYS 4 HD3 LYS 4 6.329 2.764 -6.232 24 HE2 LYS 4 HE2 LYS 4 7.039 4.405 -7.562 25 HE3 LYS 4 HE3 LYS 4 8.198 4.801 -6.293 26 HZ1 LYS 4 HZ1 LYS 4 9.153 2.667 -7.899 27 HZ2 LYS 4 HZ2 LYS 4 9.863 4.171 -7.591 28 HZ3 LYS 4 HZ3 LYS 4 8.766 3.999 -8.867 29 H CYS 5 H CYS 5 11.065 1.148 -2.277 30 HA CYS 5 HA CYS 5 13.671 1.753 -3.371 31 HB2 CYS 5 HB2 CYS 5 14.437 1.572 -1.030 32 HB3 CYS 5 HB3 CYS 5 13.068 2.666 -1.195 33 H GLU 6 H GLU 6 11.855 -1.049 -2.434 34 HA GLU 6 HA GLU 6 13.883 -2.890 -1.954 35 HB2 GLU 6 HB2 GLU 6 11.620 -3.505 -1.505 36 HB3 GLU 6 HB3 GLU 6 11.147 -3.234 -3.176 37 HG2 GLU 6 HG2 GLU 6 11.280 -5.594 -2.734 38 HG3 GLU 6 HG3 GLU 6 12.547 -5.126 -3.866 39 H ASN 7 H ASN 7 12.715 -1.547 -4.952 40 HA ASN 7 HA ASN 7 14.415 -3.381 -6.487 41 HB2 ASN 7 HB2 ASN 7 13.216 -2.537 -8.467 42 HB3 ASN 7 HB3 ASN 7 12.103 -3.182 -7.264 43 HD21 ASN 7 HD21 ASN 7 10.430 -1.973 -6.747 44 HD22 ASN 7 HD22 ASN 7 10.282 -0.274 -7.022 45 H SER 8 H SER 8 14.099 -0.083 -5.480 46 HA SER 8 HA SER 8 16.216 0.781 -7.309 47 HB2 SER 8 HB2 SER 8 14.439 2.363 -5.436 48 HB3 SER 8 HB3 SER 8 15.677 3.066 -6.477 49 HG SER 8 HG SER 8 13.489 3.061 -7.346 50 H LEU 9 H LEU 9 18.237 0.584 -6.633 51 HA LEU 9 HA LEU 9 18.952 0.106 -3.932 52 HB2 LEU 9 HB2 LEU 9 21.180 0.007 -4.683 53 HB3 LEU 9 HB3 LEU 9 20.195 -0.652 -5.987 54 HG LEU 9 HG LEU 9 20.379 1.893 -6.816 55 HD11 LEU 9 HD11 LEU 9 22.159 3.048 -6.089 56 HD12 LEU 9 HD12 LEU 9 23.169 1.608 -5.956 57 HD13 LEU 9 HD13 LEU 9 22.031 2.008 -4.669 58 HD21 LEU 9 HD21 LEU 9 20.995 0.422 -8.418 59 HD22 LEU 9 HD22 LEU 9 21.940 -0.567 -7.304 60 HD23 LEU 9 HD23 LEU 9 22.614 0.934 -7.942 61 H ARG 10 H ARG 10 18.946 2.970 -5.973 62 HA ARG 10 HA ARG 10 20.403 4.637 -4.197 63 HB2 ARG 10 HB2 ARG 10 18.779 5.005 -6.647 64 HB3 ARG 10 HB3 ARG 10 18.933 6.411 -5.601 65 HG2 ARG 10 HG2 ARG 10 21.455 5.936 -5.675 66 HG3 ARG 10 HG3 ARG 10 21.072 4.911 -7.059 67 HD2 ARG 10 HD2 ARG 10 20.129 6.767 -8.248 68 HD3 ARG 10 HD3 ARG 10 20.270 7.806 -6.831 69 HE ARG 10 HE ARG 10 22.824 6.925 -7.400 70 HH11 ARG 10 HH11 ARG 10 20.340 8.761 -9.007 71 HH12 ARG 10 HH12 ARG 10 21.457 9.707 -9.934 72 HH21 ARG 10 HH21 ARG 10 24.304 8.164 -8.615 73 HH22 ARG 10 HH22 ARG 10 23.712 9.366 -9.711 74 H ARG 11 H ARG 11 16.932 4.144 -4.755 75 HA ARG 11 HA ARG 11 16.010 6.072 -2.933 76 HB2 ARG 11 HB2 ARG 11 14.644 4.906 -4.694 77 HB3 ARG 11 HB3 ARG 11 14.624 3.488 -3.655 78 HG2 ARG 11 HG2 ARG 11 12.587 4.573 -3.266 79 HG3 ARG 11 HG3 ARG 11 13.601 4.985 -1.881 80 HD2 ARG 11 HD2 ARG 11 13.793 7.171 -2.497 81 HD3 ARG 11 HD3 ARG 11 13.659 6.810 -4.217 82 HE ARG 11 HE ARG 11 11.405 7.136 -4.063 83 HH11 ARG 11 HH11 ARG 11 12.687 6.617 -0.868 84 HH12 ARG 11 HH12 ARG 11 11.191 6.973 -0.069 85 HH21 ARG 11 HH21 ARG 11 9.430 7.606 -3.022 86 HH22 ARG 11 HH22 ARG 11 9.339 7.534 -1.295 87 H GLU 12 H GLU 12 17.035 2.745 -2.510 88 HA GLU 12 HA GLU 12 16.054 2.458 0.149 89 HB2 GLU 12 HB2 GLU 12 16.770 0.637 -1.569 90 HB3 GLU 12 HB3 GLU 12 18.384 0.905 -0.927 91 HG2 GLU 12 HG2 GLU 12 17.124 0.573 1.375 92 HG3 GLU 12 HG3 GLU 12 16.012 -0.331 0.348 93 H ILE 13 H ILE 13 19.254 3.186 -1.210 94 HA ILE 13 HA ILE 13 20.594 3.400 1.265 95 HB ILE 13 HB ILE 13 21.271 4.707 -1.373 96 HG12 ILE 13 HG12 ILE 13 22.579 2.257 -0.231 97 HG13 ILE 13 HG13 ILE 13 21.083 2.119 -1.148 98 HG21 ILE 13 HG21 ILE 13 22.593 5.876 0.091 99 HG22 ILE 13 HG22 ILE 13 22.691 4.542 1.239 100 HG23 ILE 13 HG23 ILE 13 23.635 4.495 -0.250 101 HD11 ILE 13 HD11 ILE 13 22.189 3.237 -3.046 102 HD12 ILE 13 HD12 ILE 13 23.693 3.248 -2.124 103 HD13 ILE 13 HD13 ILE 13 22.955 1.716 -2.591 104 H ALA 14 H ALA 14 18.597 5.603 -0.531 105 HA ALA 14 HA ALA 14 19.454 8.002 0.731 106 HB1 ALA 14 HB1 ALA 14 17.772 7.359 -1.371 107 HB2 ALA 14 HB2 ALA 14 16.698 8.059 -0.160 108 HB3 ALA 14 HB3 ALA 14 18.091 8.974 -0.736 109 H CYS 15 H CYS 15 16.602 5.923 1.230 110 HA CYS 15 HA CYS 15 15.624 7.361 3.461 111 HB2 CYS 15 HB2 CYS 15 15.067 4.704 2.226 112 HB3 CYS 15 HB3 CYS 15 14.489 4.990 3.864 113 H GLY 16 H GLY 16 17.962 4.793 3.106 114 HA2 GLY 16 HA2 GLY 16 18.042 3.791 5.705 115 HA3 GLY 16 HA3 GLY 16 19.413 3.838 4.606 116 H GLN 17 H GLN 17 19.777 6.568 4.331 117 HA GLN 17 HA GLN 17 21.232 7.162 6.685 118 HB2 GLN 17 HB2 GLN 17 20.496 8.874 4.309 119 HB3 GLN 17 HB3 GLN 17 21.577 9.398 5.593 120 HG2 GLN 17 HG2 GLN 17 23.069 7.508 5.064 121 HG3 GLN 17 HG3 GLN 17 22.007 7.079 3.725 122 HE21 GLN 17 HE21 GLN 17 21.498 9.103 2.307 123 HE22 GLN 17 HE22 GLN 17 22.888 10.006 1.821 124 H CYS 18 H CYS 18 18.366 8.736 5.260 125 HA CYS 18 HA CYS 18 17.892 10.548 7.321 126 HB2 CYS 18 HB2 CYS 18 16.152 9.281 5.234 127 HB3 CYS 18 HB3 CYS 18 15.424 10.291 6.480 128 H ARG 19 H ARG 19 17.098 7.156 7.049 129 HA ARG 19 HA ARG 19 15.157 6.932 9.034 130 HB2 ARG 19 HB2 ARG 19 15.617 5.072 7.587 131 HB3 ARG 19 HB3 ARG 19 17.284 4.987 8.139 132 HG2 ARG 19 HG2 ARG 19 16.463 4.375 10.391 133 HG3 ARG 19 HG3 ARG 19 14.821 4.350 9.745 134 HD2 ARG 19 HD2 ARG 19 15.118 2.361 8.751 135 HD3 ARG 19 HD3 ARG 19 16.736 2.779 8.190 136 HE ARG 19 HE ARG 19 16.086 1.234 10.474 137 HH11 ARG 19 HH11 ARG 19 18.341 3.622 9.319 138 HH12 ARG 19 HH12 ARG 19 19.616 3.121 10.380 139 HH21 ARG 19 HH21 ARG 19 17.756 0.565 11.875 140 HH22 ARG 19 HH22 ARG 19 19.282 1.381 11.833 141 H ASP 20 H ASP 20 18.663 7.076 9.271 142 HA ASP 20 HA ASP 20 18.666 6.549 12.110 143 HB2 ASP 20 HB2 ASP 20 20.530 6.056 10.316 144 HB3 ASP 20 HB3 ASP 20 21.020 7.710 10.672 145 H LYS 21 H LYS 21 19.555 9.342 10.077 146 HA LYS 21 HA LYS 21 19.997 11.177 12.107 147 HB2 LYS 21 HB2 LYS 21 18.921 11.598 9.316 148 HB3 LYS 21 HB3 LYS 21 19.404 12.912 10.380 149 HG2 LYS 21 HG2 LYS 21 21.333 10.715 9.793 150 HG3 LYS 21 HG3 LYS 21 21.058 11.984 8.598 151 HD2 LYS 21 HD2 LYS 21 21.746 12.564 11.471 152 HD3 LYS 21 HD3 LYS 21 22.969 12.366 10.214 153 HE2 LYS 21 HE2 LYS 21 20.746 14.406 10.235 154 HE3 LYS 21 HE3 LYS 21 22.449 14.721 10.566 155 HZ1 LYS 21 HZ1 LYS 21 22.613 15.141 8.402 156 HZ2 LYS 21 HZ2 LYS 21 21.102 14.466 8.054 157 HZ3 LYS 21 HZ3 LYS 21 22.470 13.475 8.146 158 H VAL 22 H VAL 22 16.994 10.805 10.212 159 HA VAL 22 HA VAL 22 15.420 12.576 11.657 160 HB VAL 22 HB VAL 22 14.537 10.033 10.285 161 HG11 VAL 22 HG11 VAL 22 12.591 10.506 11.303 162 HG12 VAL 22 HG12 VAL 22 13.074 12.161 11.682 163 HG13 VAL 22 HG13 VAL 22 12.459 11.766 10.077 164 HG21 VAL 22 HG21 VAL 22 14.203 11.324 8.332 165 HG22 VAL 22 HG22 VAL 22 14.464 12.838 9.197 166 HG23 VAL 22 HG23 VAL 22 15.814 11.738 8.918 167 H LYS 23 H LYS 23 16.462 9.371 12.459 168 HA LYS 23 HA LYS 23 16.110 8.016 14.255 169 HB2 LYS 23 HB2 LYS 23 15.654 10.735 15.476 170 HB3 LYS 23 HB3 LYS 23 15.654 9.259 16.433 171 HG2 LYS 23 HG2 LYS 23 17.951 10.238 14.749 172 HG3 LYS 23 HG3 LYS 23 17.810 10.420 16.499 173 HD2 LYS 23 HD2 LYS 23 17.701 7.947 16.693 174 HD3 LYS 23 HD3 LYS 23 17.982 7.832 14.954 175 HE2 LYS 23 HE2 LYS 23 20.097 7.534 15.910 176 HE3 LYS 23 HE3 LYS 23 20.086 9.217 15.386 177 HZ1 LYS 23 HZ1 LYS 23 20.537 8.210 17.955 178 HZ2 LYS 23 HZ2 LYS 23 19.101 9.101 18.003 179 HZ3 LYS 23 HZ3 LYS 23 20.528 9.825 17.452 180 H THR 24 H THR 24 14.062 7.686 12.700 181 HA THR 24 HA THR 24 11.757 7.633 14.516 182 HB THR 24 HB THR 24 11.638 8.472 11.613 183 HG1 THR 24 HG1 THR 24 12.262 10.043 13.331 184 HG21 THR 24 HG21 THR 24 9.181 8.873 12.262 185 HG22 THR 24 HG22 THR 24 9.500 7.772 13.603 186 HG23 THR 24 HG23 THR 24 9.689 7.216 11.940 187 H ASP 25 H ASP 25 11.233 5.578 14.812 188 HA ASP 25 HA ASP 25 12.111 3.471 13.139 189 HB2 ASP 25 HB2 ASP 25 10.299 3.691 15.504 190 HB3 ASP 25 HB3 ASP 25 10.265 2.208 14.553 191 H GLY 26 H GLY 26 11.209 2.538 11.407 192 HA2 GLY 26 HA2 GLY 26 9.455 1.790 10.032 193 HA3 GLY 26 HA3 GLY 26 8.352 2.845 10.902 194 H TYR 27 H TYR 27 10.542 4.998 10.508 195 HA TYR 27 HA TYR 27 9.333 6.395 8.444 196 HB2 TYR 27 HB2 TYR 27 10.827 7.413 10.128 197 HB3 TYR 27 HB3 TYR 27 12.207 6.633 9.362 198 HD1 TYR 27 HD1 TYR 27 9.476 9.077 8.733 199 HD2 TYR 27 HD2 TYR 27 13.328 7.677 7.591 200 HE1 TYR 27 HE1 TYR 27 9.726 11.008 7.231 201 HE2 TYR 27 HE2 TYR 27 13.589 9.605 6.086 202 HH TYR 27 HH TYR 27 10.973 11.957 5.644 203 H PHE 28 H PHE 28 12.247 4.370 8.341 204 HA PHE 28 HA PHE 28 13.006 4.786 5.716 205 HB2 PHE 28 HB2 PHE 28 14.426 3.521 7.176 206 HB3 PHE 28 HB3 PHE 28 13.184 2.298 7.419 207 HD1 PHE 28 HD1 PHE 28 15.673 3.634 5.082 208 HD2 PHE 28 HD2 PHE 28 12.807 0.571 5.803 209 HE1 PHE 28 HE1 PHE 28 16.602 2.329 3.214 210 HE2 PHE 28 HE2 PHE 28 13.731 -0.739 3.938 211 HZ PHE 28 HZ PHE 28 15.632 0.139 2.641 212 H TYR 29 H TYR 29 10.699 2.402 6.982 213 HA TYR 29 HA TYR 29 10.060 1.365 4.391 214 HB2 TYR 29 HB2 TYR 29 9.839 -0.036 6.377 215 HB3 TYR 29 HB3 TYR 29 8.639 1.065 7.046 216 HD1 TYR 29 HD1 TYR 29 9.281 -1.382 4.351 217 HD2 TYR 29 HD2 TYR 29 6.357 0.936 6.394 218 HE1 TYR 29 HE1 TYR 29 7.499 -2.661 3.239 219 HE2 TYR 29 HE2 TYR 29 4.566 -0.338 5.289 220 HH TYR 29 HH TYR 29 4.185 -2.393 4.178 221 H GLU 30 H GLU 30 8.989 4.023 6.291 222 HA GLU 30 HA GLU 30 6.407 4.303 5.087 223 HB2 GLU 30 HB2 GLU 30 6.877 5.223 7.306 224 HB3 GLU 30 HB3 GLU 30 8.088 6.295 6.619 225 HG2 GLU 30 HG2 GLU 30 6.209 7.638 6.924 226 HG3 GLU 30 HG3 GLU 30 6.208 7.255 5.204 227 H CYS 31 H CYS 31 9.457 6.123 4.762 228 HA CYS 31 HA CYS 31 8.588 7.761 2.646 229 HB2 CYS 31 HB2 CYS 31 11.025 8.164 2.264 230 HB3 CYS 31 HB3 CYS 31 10.522 8.391 3.936 231 H CYS 32 H CYS 32 9.852 4.521 2.733 232 HA CYS 32 HA CYS 32 10.686 4.256 0.071 233 HB2 CYS 32 HB2 CYS 32 9.853 2.385 2.230 234 HB3 CYS 32 HB3 CYS 32 9.890 1.757 0.586 235 H THR 33 H THR 33 7.537 4.431 1.459 236 HA THR 33 HA THR 33 6.367 3.951 -1.197 237 HB THR 33 HB THR 33 4.482 2.798 -0.269 238 HG1 THR 33 HG1 THR 33 4.111 2.652 1.881 239 HG21 THR 33 HG21 THR 33 6.468 1.336 1.306 240 HG22 THR 33 HG22 THR 33 7.012 1.742 -0.322 241 HG23 THR 33 HG23 THR 33 5.527 0.818 -0.093 242 H SER 34 H SER 34 7.097 6.354 0.529 243 HA SER 34 HA SER 34 4.495 7.696 0.270 244 HB2 SER 34 HB2 SER 34 5.130 7.136 2.688 245 HB3 SER 34 HB3 SER 34 6.413 8.333 2.510 246 HG SER 34 HG SER 34 4.973 9.900 2.510 247 H ASP 35 H ASP 35 4.856 8.943 -1.467 248 HA ASP 35 HA ASP 35 7.350 10.086 -2.149 249 HB2 ASP 35 HB2 ASP 35 6.066 11.381 -3.814 250 HB3 ASP 35 HB3 ASP 35 5.637 9.673 -3.834 251 H SER 36 H SER 36 4.537 11.317 -0.417 252 HA SER 36 HA SER 36 5.366 14.011 -0.274 253 HB2 SER 36 HB2 SER 36 3.496 12.375 1.444 254 HB3 SER 36 HB3 SER 36 3.763 14.100 1.696 255 HG SER 36 HG SER 36 1.942 13.373 0.269 256 H THR 37 H THR 37 6.269 11.179 1.494 257 HA THR 37 HA THR 37 7.436 12.633 3.703 258 HB THR 37 HB THR 37 7.794 9.714 3.005 259 HG1 THR 37 HG1 THR 37 5.810 11.040 4.559 260 HG21 THR 37 HG21 THR 37 8.096 9.620 5.550 261 HG22 THR 37 HG22 THR 37 8.326 11.366 5.459 262 HG23 THR 37 HG23 THR 37 9.421 10.286 4.597 263 H PHE 38 H PHE 38 8.442 11.390 0.629 264 HA PHE 38 HA PHE 38 11.218 11.220 1.107 265 HB2 PHE 38 HB2 PHE 38 9.858 10.318 -0.888 266 HB3 PHE 38 HB3 PHE 38 10.018 11.938 -1.559 267 HD1 PHE 38 HD1 PHE 38 12.189 9.341 0.017 268 HD2 PHE 38 HD2 PHE 38 11.735 12.275 -3.033 269 HE1 PHE 38 HE1 PHE 38 14.400 8.743 -0.882 270 HE2 PHE 38 HE2 PHE 38 13.944 11.681 -3.938 271 HZ PHE 38 HZ PHE 38 15.280 9.913 -2.863 272 H LYS 39 H LYS 39 9.186 13.835 -0.164 273 HA LYS 39 HA LYS 39 11.127 15.683 -0.818 274 HB2 LYS 39 HB2 LYS 39 9.448 17.340 -0.707 275 HB3 LYS 39 HB3 LYS 39 8.607 15.855 -1.134 276 HG2 LYS 39 HG2 LYS 39 8.322 15.703 1.496 277 HG3 LYS 39 HG3 LYS 39 8.496 17.454 1.358 278 HD2 LYS 39 HD2 LYS 39 6.718 17.268 -0.497 279 HD3 LYS 39 HD3 LYS 39 6.395 15.668 0.174 280 HE2 LYS 39 HE2 LYS 39 4.868 17.098 1.240 281 HE3 LYS 39 HE3 LYS 39 6.150 16.837 2.421 282 HZ1 LYS 39 HZ1 LYS 39 5.202 19.250 1.619 283 HZ2 LYS 39 HZ2 LYS 39 6.632 19.100 0.727 284 HZ3 LYS 39 HZ3 LYS 39 6.672 18.987 2.415 285 H LYS 40 H LYS 40 9.941 14.754 2.334 286 HA LYS 40 HA LYS 40 11.100 16.935 3.761 287 HB2 LYS 40 HB2 LYS 40 9.836 14.334 4.482 288 HB3 LYS 40 HB3 LYS 40 10.834 15.127 5.693 289 HG2 LYS 40 HG2 LYS 40 8.807 16.013 6.217 290 HG3 LYS 40 HG3 LYS 40 9.361 17.214 5.048 291 HD2 LYS 40 HD2 LYS 40 7.897 16.514 3.431 292 HD3 LYS 40 HD3 LYS 40 7.847 14.858 4.041 293 HE2 LYS 40 HE2 LYS 40 6.670 15.932 6.094 294 HE3 LYS 40 HE3 LYS 40 6.370 17.279 4.997 295 HZ1 LYS 40 HZ1 LYS 40 5.034 14.790 5.165 296 HZ2 LYS 40 HZ2 LYS 40 5.679 14.990 3.614 297 HZ3 LYS 40 HZ3 LYS 40 4.630 16.155 4.250 298 H CYS 41 H CYS 41 12.092 13.591 3.125 299 HA CYS 41 HA CYS 41 14.506 13.759 4.625 300 HB2 CYS 41 HB2 CYS 41 13.568 11.590 4.241 301 HB3 CYS 41 HB3 CYS 41 13.558 11.836 2.498 302 H GLN 42 H GLN 42 13.610 14.502 1.338 303 HA GLN 42 HA GLN 42 16.177 14.547 0.187 304 HB2 GLN 42 HB2 GLN 42 13.536 15.765 -0.494 305 HB3 GLN 42 HB3 GLN 42 14.968 16.322 -1.350 306 HG2 GLN 42 HG2 GLN 42 15.424 13.873 -1.855 307 HG3 GLN 42 HG3 GLN 42 13.778 13.571 -1.303 308 HE21 GLN 42 HE21 GLN 42 15.751 14.594 -3.867 309 HE22 GLN 42 HE22 GLN 42 14.499 15.011 -4.982 310 H ASP 43 H ASP 43 14.423 16.869 2.119 311 HA ASP 43 HA ASP 43 16.104 19.098 1.559 312 HB2 ASP 43 HB2 ASP 43 13.842 19.417 2.415 313 HB3 ASP 43 HB3 ASP 43 14.260 18.564 3.898 314 H LEU 44 H LEU 44 16.020 16.664 4.126 315 HA LEU 44 HA LEU 44 17.992 17.728 5.785 316 HB2 LEU 44 HB2 LEU 44 17.608 14.788 5.298 317 HB3 LEU 44 HB3 LEU 44 18.158 15.584 6.771 318 HG LEU 44 HG LEU 44 15.362 15.575 5.642 319 HD11 LEU 44 HD11 LEU 44 16.200 14.623 8.349 320 HD12 LEU 44 HD12 LEU 44 16.363 13.573 6.942 321 HD13 LEU 44 HD13 LEU 44 14.777 14.193 7.401 322 HD21 LEU 44 HD21 LEU 44 15.079 17.530 6.667 323 HD22 LEU 44 HD22 LEU 44 16.678 17.456 7.407 324 HD23 LEU 44 HD23 LEU 44 15.307 16.669 8.190 325 H LEU 45 H LEU 45 18.335 15.330 3.172 326 HA LEU 45 HA LEU 45 21.159 15.186 3.346 327 HB2 LEU 45 HB2 LEU 45 19.477 14.575 0.927 328 HB3 LEU 45 HB3 LEU 45 21.069 13.929 1.319 329 HG LEU 45 HG LEU 45 18.486 13.311 2.751 330 HD11 LEU 45 HD11 LEU 45 19.294 10.959 1.880 331 HD12 LEU 45 HD12 LEU 45 20.081 11.944 0.648 332 HD13 LEU 45 HD13 LEU 45 18.333 12.035 0.865 333 HD21 LEU 45 HD21 LEU 45 21.277 12.990 3.518 334 HD22 LEU 45 HD22 LEU 45 20.377 11.473 3.534 335 HD23 LEU 45 HD23 LEU 45 19.810 12.845 4.487 336 H HIS 46 H HIS 46 18.974 17.356 1.761 337 HA HIS 46 HA HIS 46 21.086 18.489 0.098 338 HB2 HIS 46 HB2 HIS 46 18.121 18.994 0.302 339 HB3 HIS 46 HB3 HIS 46 19.185 20.026 -0.650 340 HD1 HIS 46 HD1 HIS 46 20.888 17.324 -1.508 341 HD2 HIS 46 HD2 HIS 46 16.871 18.192 -2.119 342 HE1 HIS 46 HE1 HIS 46 20.182 15.904 -3.460 Start of MODEL 11 1 H1 ALA 1 H1 ALA 1 4.401 -4.192 2.585 2 HA ALA 1 HA ALA 1 2.372 -3.848 0.489 3 HB1 ALA 1 HB1 ALA 1 2.127 -1.689 1.125 4 HB2 ALA 1 HB2 ALA 1 2.742 -2.322 2.652 5 HB3 ALA 1 HB3 ALA 1 3.832 -1.500 1.536 6 H ASP 2 H ASP 2 2.915 -2.690 -1.442 7 HA ASP 2 HA ASP 2 5.183 -3.589 -2.752 8 HB2 ASP 2 HB2 ASP 2 4.684 -1.855 -4.456 9 HB3 ASP 2 HB3 ASP 2 3.254 -2.762 -3.970 10 H ASN 3 H ASN 3 7.253 -3.135 -2.458 11 HA ASN 3 HA ASN 3 7.992 -0.587 -1.209 12 HB2 ASN 3 HB2 ASN 3 9.154 -3.311 -1.244 13 HB3 ASN 3 HB3 ASN 3 10.309 -1.981 -1.258 14 HD21 ASN 3 HD21 ASN 3 9.253 -0.120 0.307 15 HD22 ASN 3 HD22 ASN 3 9.013 -0.707 1.914 16 H LYS 4 H LYS 4 8.308 0.950 -2.695 17 HA LYS 4 HA LYS 4 9.125 0.503 -5.355 18 HB2 LYS 4 HB2 LYS 4 9.431 3.071 -3.794 19 HB3 LYS 4 HB3 LYS 4 9.306 2.896 -5.539 20 HG2 LYS 4 HG2 LYS 4 7.131 2.254 -3.557 21 HG3 LYS 4 HG3 LYS 4 7.228 3.712 -4.547 22 HD2 LYS 4 HD2 LYS 4 5.889 2.504 -5.918 23 HD3 LYS 4 HD3 LYS 4 7.436 1.859 -6.473 24 HE2 LYS 4 HE2 LYS 4 7.137 -0.146 -5.404 25 HE3 LYS 4 HE3 LYS 4 6.100 0.549 -4.159 26 HZ1 LYS 4 HZ1 LYS 4 4.983 0.684 -6.808 27 HZ2 LYS 4 HZ2 LYS 4 4.278 0.158 -5.363 28 HZ3 LYS 4 HZ3 LYS 4 5.240 -0.899 -6.268 29 H CYS 5 H CYS 5 10.918 1.562 -2.481 30 HA CYS 5 HA CYS 5 13.388 2.015 -3.699 31 HB2 CYS 5 HB2 CYS 5 14.349 1.648 -1.434 32 HB3 CYS 5 HB3 CYS 5 12.969 2.741 -1.431 33 H GLU 6 H GLU 6 11.791 -0.943 -2.831 34 HA GLU 6 HA GLU 6 13.894 -2.724 -2.636 35 HB2 GLU 6 HB2 GLU 6 11.473 -3.247 -2.278 36 HB3 GLU 6 HB3 GLU 6 11.267 -3.270 -4.024 37 HG2 GLU 6 HG2 GLU 6 12.450 -5.226 -4.278 38 HG3 GLU 6 HG3 GLU 6 13.332 -5.013 -2.767 39 H ASN 7 H ASN 7 12.542 -1.195 -5.470 40 HA ASN 7 HA ASN 7 14.232 -2.813 -7.229 41 HB2 ASN 7 HB2 ASN 7 11.710 -2.172 -7.636 42 HB3 ASN 7 HB3 ASN 7 12.404 -0.670 -8.240 43 HD21 ASN 7 HD21 ASN 7 10.944 -2.751 -9.656 44 HD22 ASN 7 HD22 ASN 7 11.990 -3.297 -10.918 45 H SER 8 H SER 8 13.884 0.405 -5.947 46 HA SER 8 HA SER 8 16.000 1.423 -7.692 47 HB2 SER 8 HB2 SER 8 14.004 2.829 -7.396 48 HB3 SER 8 HB3 SER 8 14.284 2.866 -5.656 49 HG SER 8 HG SER 8 15.464 4.317 -7.645 50 H LEU 9 H LEU 9 18.002 1.015 -7.027 51 HA LEU 9 HA LEU 9 18.718 0.406 -4.365 52 HB2 LEU 9 HB2 LEU 9 20.939 0.286 -5.130 53 HB3 LEU 9 HB3 LEU 9 19.932 -0.267 -6.467 54 HG LEU 9 HG LEU 9 20.177 2.285 -7.187 55 HD11 LEU 9 HD11 LEU 9 21.956 2.094 -5.011 56 HD12 LEU 9 HD12 LEU 9 21.742 3.440 -6.129 57 HD13 LEU 9 HD13 LEU 9 22.937 2.191 -6.473 58 HD21 LEU 9 HD21 LEU 9 21.651 1.561 -8.814 59 HD22 LEU 9 HD22 LEU 9 20.900 0.052 -8.295 60 HD23 LEU 9 HD23 LEU 9 22.507 0.485 -7.710 61 H ARG 10 H ARG 10 18.779 3.378 -6.242 62 HA ARG 10 HA ARG 10 20.282 4.902 -4.376 63 HB2 ARG 10 HB2 ARG 10 18.635 5.480 -6.783 64 HB3 ARG 10 HB3 ARG 10 18.932 6.811 -5.673 65 HG2 ARG 10 HG2 ARG 10 21.416 6.058 -5.867 66 HG3 ARG 10 HG3 ARG 10 20.861 5.278 -7.349 67 HD2 ARG 10 HD2 ARG 10 21.621 7.410 -8.002 68 HD3 ARG 10 HD3 ARG 10 19.861 7.518 -7.985 69 HE ARG 10 HE ARG 10 20.019 9.081 -6.328 70 HH11 ARG 10 HH11 ARG 10 23.026 7.337 -6.519 71 HH12 ARG 10 HH12 ARG 10 23.841 8.358 -5.382 72 HH21 ARG 10 HH21 ARG 10 21.082 10.433 -4.828 73 HH22 ARG 10 HH22 ARG 10 22.734 10.118 -4.420 74 H ARG 11 H ARG 11 16.856 4.249 -4.801 75 HA ARG 11 HA ARG 11 15.887 6.209 -3.012 76 HB2 ARG 11 HB2 ARG 11 14.453 5.090 -4.660 77 HB3 ARG 11 HB3 ARG 11 14.660 3.564 -3.811 78 HG2 ARG 11 HG2 ARG 11 12.607 4.265 -3.051 79 HG3 ARG 11 HG3 ARG 11 13.685 4.855 -1.783 80 HD2 ARG 11 HD2 ARG 11 12.305 6.679 -2.216 81 HD3 ARG 11 HD3 ARG 11 13.758 7.031 -3.150 82 HE ARG 11 HE ARG 11 11.832 5.639 -4.711 83 HH11 ARG 11 HH11 ARG 11 12.617 8.771 -3.409 84 HH12 ARG 11 HH12 ARG 11 11.777 9.641 -4.648 85 HH21 ARG 11 HH21 ARG 11 10.722 6.774 -6.348 86 HH22 ARG 11 HH22 ARG 11 10.698 8.505 -6.320 87 H GLU 12 H GLU 12 16.894 2.853 -2.580 88 HA GLU 12 HA GLU 12 16.061 2.620 0.118 89 HB2 GLU 12 HB2 GLU 12 16.450 0.616 -1.121 90 HB3 GLU 12 HB3 GLU 12 18.090 1.106 -1.522 91 HG2 GLU 12 HG2 GLU 12 18.904 0.594 0.565 92 HG3 GLU 12 HG3 GLU 12 17.327 0.755 1.336 93 H ILE 13 H ILE 13 19.265 3.218 -1.320 94 HA ILE 13 HA ILE 13 20.687 3.512 1.060 95 HB ILE 13 HB ILE 13 21.196 4.904 -1.573 96 HG12 ILE 13 HG12 ILE 13 22.534 2.406 -0.550 97 HG13 ILE 13 HG13 ILE 13 21.055 2.336 -1.502 98 HG21 ILE 13 HG21 ILE 13 23.604 4.788 -0.653 99 HG22 ILE 13 HG22 ILE 13 22.524 6.041 -0.045 100 HG23 ILE 13 HG23 ILE 13 22.827 4.595 0.918 101 HD11 ILE 13 HD11 ILE 13 23.679 3.523 -2.372 102 HD12 ILE 13 HD12 ILE 13 22.984 1.993 -2.909 103 HD13 ILE 13 HD13 ILE 13 22.195 3.515 -3.324 104 H ALA 14 H ALA 14 18.721 5.806 -0.729 105 HA ALA 14 HA ALA 14 19.534 8.119 0.710 106 HB1 ALA 14 HB1 ALA 14 17.268 8.989 -0.211 107 HB2 ALA 14 HB2 ALA 14 18.580 8.624 -1.332 108 HB3 ALA 14 HB3 ALA 14 17.259 7.476 -1.117 109 H CYS 15 H CYS 15 16.877 5.816 1.074 110 HA CYS 15 HA CYS 15 15.619 7.222 3.215 111 HB2 CYS 15 HB2 CYS 15 15.281 4.595 1.874 112 HB3 CYS 15 HB3 CYS 15 14.666 4.727 3.518 113 H GLY 16 H GLY 16 17.924 4.552 3.008 114 HA2 GLY 16 HA2 GLY 16 17.948 3.714 5.651 115 HA3 GLY 16 HA3 GLY 16 19.340 3.661 4.580 116 H GLN 17 H GLN 17 19.740 6.394 4.176 117 HA GLN 17 HA GLN 17 21.221 7.055 6.492 118 HB2 GLN 17 HB2 GLN 17 20.473 8.677 4.059 119 HB3 GLN 17 HB3 GLN 17 21.547 9.265 5.321 120 HG2 GLN 17 HG2 GLN 17 22.853 7.058 4.829 121 HG3 GLN 17 HG3 GLN 17 21.995 7.135 3.291 122 HE21 GLN 17 HE21 GLN 17 24.439 7.246 2.783 123 HE22 GLN 17 HE22 GLN 17 25.074 8.839 2.574 124 H CYS 18 H CYS 18 18.364 8.630 5.048 125 HA CYS 18 HA CYS 18 17.928 10.494 7.070 126 HB2 CYS 18 HB2 CYS 18 16.250 9.262 4.942 127 HB3 CYS 18 HB3 CYS 18 15.419 10.131 6.229 128 H ARG 19 H ARG 19 17.077 7.111 6.876 129 HA ARG 19 HA ARG 19 15.138 6.946 8.860 130 HB2 ARG 19 HB2 ARG 19 15.676 5.060 7.425 131 HB3 ARG 19 HB3 ARG 19 17.286 4.953 8.123 132 HG2 ARG 19 HG2 ARG 19 16.173 4.496 10.335 133 HG3 ARG 19 HG3 ARG 19 14.659 4.337 9.442 134 HD2 ARG 19 HD2 ARG 19 16.270 2.725 7.987 135 HD3 ARG 19 HD3 ARG 19 16.978 2.527 9.590 136 HE ARG 19 HE ARG 19 14.508 1.460 8.678 137 HH11 ARG 19 HH11 ARG 19 16.096 2.769 11.486 138 HH12 ARG 19 HH12 ARG 19 15.104 1.903 12.612 139 HH21 ARG 19 HH21 ARG 19 13.195 0.315 10.151 140 HH22 ARG 19 HH22 ARG 19 13.455 0.507 11.852 141 H ASP 20 H ASP 20 18.643 7.092 9.121 142 HA ASP 20 HA ASP 20 18.622 6.655 11.975 143 HB2 ASP 20 HB2 ASP 20 20.713 7.144 9.901 144 HB3 ASP 20 HB3 ASP 20 21.110 7.487 11.583 145 H LYS 21 H LYS 21 19.069 9.385 9.771 146 HA LYS 21 HA LYS 21 19.706 11.320 11.708 147 HB2 LYS 21 HB2 LYS 21 18.667 11.387 8.911 148 HB3 LYS 21 HB3 LYS 21 18.590 12.864 9.863 149 HG2 LYS 21 HG2 LYS 21 21.118 11.284 9.475 150 HG3 LYS 21 HG3 LYS 21 20.622 12.606 8.416 151 HD2 LYS 21 HD2 LYS 21 20.862 12.946 11.394 152 HD3 LYS 21 HD3 LYS 21 22.238 13.170 10.310 153 HE2 LYS 21 HE2 LYS 21 20.981 14.880 9.083 154 HE3 LYS 21 HE3 LYS 21 19.616 14.658 10.177 155 HZ1 LYS 21 HZ1 LYS 21 21.317 15.218 11.993 156 HZ2 LYS 21 HZ2 LYS 21 20.713 16.482 11.045 157 HZ3 LYS 21 HZ3 LYS 21 22.253 15.854 10.735 158 H VAL 22 H VAL 22 16.586 10.822 10.042 159 HA VAL 22 HA VAL 22 15.064 12.558 11.572 160 HB VAL 22 HB VAL 22 14.101 9.949 10.394 161 HG11 VAL 22 HG11 VAL 22 12.058 11.683 10.118 162 HG12 VAL 22 HG12 VAL 22 12.243 10.599 11.498 163 HG13 VAL 22 HG13 VAL 22 12.772 12.278 11.616 164 HG21 VAL 22 HG21 VAL 22 13.418 12.044 8.694 165 HG22 VAL 22 HG22 VAL 22 15.098 12.352 9.136 166 HG23 VAL 22 HG23 VAL 22 14.645 10.808 8.412 167 H LYS 23 H LYS 23 16.245 9.389 12.343 168 HA LYS 23 HA LYS 23 16.131 8.102 14.214 169 HB2 LYS 23 HB2 LYS 23 15.609 10.849 15.299 170 HB3 LYS 23 HB3 LYS 23 15.511 9.452 16.363 171 HG2 LYS 23 HG2 LYS 23 17.925 10.080 14.685 172 HG3 LYS 23 HG3 LYS 23 17.713 10.647 16.343 173 HD2 LYS 23 HD2 LYS 23 17.787 8.473 17.215 174 HD3 LYS 23 HD3 LYS 23 17.484 7.737 15.639 175 HE2 LYS 23 HE2 LYS 23 19.837 7.523 16.435 176 HE3 LYS 23 HE3 LYS 23 19.672 8.320 14.871 177 HZ1 LYS 23 HZ1 LYS 23 21.182 9.304 16.765 178 HZ2 LYS 23 HZ2 LYS 23 19.725 10.002 17.264 179 HZ3 LYS 23 HZ3 LYS 23 20.323 10.313 15.713 180 H THR 24 H THR 24 13.997 7.724 12.663 181 HA THR 24 HA THR 24 11.813 7.406 14.605 182 HB THR 24 HB THR 24 11.469 8.303 11.737 183 HG1 THR 24 HG1 THR 24 10.920 9.606 14.215 184 HG21 THR 24 HG21 THR 24 9.565 7.072 11.997 185 HG22 THR 24 HG22 THR 24 9.028 8.561 12.775 186 HG23 THR 24 HG23 THR 24 9.587 7.207 13.755 187 H ASP 25 H ASP 25 11.465 5.308 14.859 188 HA ASP 25 HA ASP 25 12.435 3.309 13.131 189 HB2 ASP 25 HB2 ASP 25 10.268 3.103 15.234 190 HB3 ASP 25 HB3 ASP 25 11.131 1.748 14.510 191 H GLY 26 H GLY 26 11.673 2.591 11.258 192 HA2 GLY 26 HA2 GLY 26 9.930 1.675 9.909 193 HA3 GLY 26 HA3 GLY 26 8.777 2.685 10.770 194 H TYR 27 H TYR 27 10.984 4.870 10.393 195 HA TYR 27 HA TYR 27 9.746 6.311 8.388 196 HB2 TYR 27 HB2 TYR 27 11.390 7.189 10.077 197 HB3 TYR 27 HB3 TYR 27 12.680 6.513 9.088 198 HD1 TYR 27 HD1 TYR 27 9.963 9.022 9.148 199 HD2 TYR 27 HD2 TYR 27 13.455 7.639 7.149 200 HE1 TYR 27 HE1 TYR 27 10.000 11.079 7.801 201 HE2 TYR 27 HE2 TYR 27 13.503 9.693 5.798 202 HH TYR 27 HH TYR 27 11.366 11.494 5.112 203 H PHE 28 H PHE 28 12.611 4.228 8.147 204 HA PHE 28 HA PHE 28 13.267 4.670 5.494 205 HB2 PHE 28 HB2 PHE 28 14.738 3.382 6.881 206 HB3 PHE 28 HB3 PHE 28 13.497 2.167 7.168 207 HD1 PHE 28 HD1 PHE 28 12.922 0.545 5.448 208 HD2 PHE 28 HD2 PHE 28 16.009 3.412 4.845 209 HE1 PHE 28 HE1 PHE 28 13.753 -0.758 3.533 210 HE2 PHE 28 HE2 PHE 28 16.844 2.115 2.929 211 HZ PHE 28 HZ PHE 28 15.716 0.027 2.270 212 H TYR 29 H TYR 29 10.963 2.339 6.849 213 HA TYR 29 HA TYR 29 10.219 1.289 4.292 214 HB2 TYR 29 HB2 TYR 29 10.053 0.034 6.466 215 HB3 TYR 29 HB3 TYR 29 8.693 1.067 6.892 216 HD1 TYR 29 HD1 TYR 29 9.852 -1.594 4.630 217 HD2 TYR 29 HD2 TYR 29 6.532 0.747 5.896 218 HE1 TYR 29 HE1 TYR 29 8.331 -3.121 3.445 219 HE2 TYR 29 HE2 TYR 29 5.002 -0.774 4.716 220 HH TYR 29 HH TYR 29 6.230 -3.580 2.913 221 H GLU 30 H GLU 30 9.228 3.963 6.236 222 HA GLU 30 HA GLU 30 6.639 4.301 5.072 223 HB2 GLU 30 HB2 GLU 30 7.276 5.194 7.306 224 HB3 GLU 30 HB3 GLU 30 8.348 6.338 6.510 225 HG2 GLU 30 HG2 GLU 30 6.431 7.570 6.951 226 HG3 GLU 30 HG3 GLU 30 6.273 7.132 5.251 227 H CYS 31 H CYS 31 9.716 6.061 4.696 228 HA CYS 31 HA CYS 31 8.841 7.727 2.605 229 HB2 CYS 31 HB2 CYS 31 11.267 8.098 2.182 230 HB3 CYS 31 HB3 CYS 31 10.820 8.291 3.874 231 H CYS 32 H CYS 32 10.002 4.454 2.653 232 HA CYS 32 HA CYS 32 10.779 4.191 -0.034 233 HB2 CYS 32 HB2 CYS 32 10.009 2.336 2.154 234 HB3 CYS 32 HB3 CYS 32 9.933 1.701 0.514 235 H THR 33 H THR 33 7.672 4.393 1.449 236 HA THR 33 HA THR 33 6.419 3.935 -1.175 237 HB THR 33 HB THR 33 4.533 2.832 -0.177 238 HG1 THR 33 HG1 THR 33 5.851 3.283 2.313 239 HG21 THR 33 HG21 THR 33 6.848 1.501 1.182 240 HG22 THR 33 HG22 THR 33 6.776 1.584 -0.578 241 HG23 THR 33 HG23 THR 33 5.492 0.775 0.320 242 H SER 34 H SER 34 7.243 6.332 0.517 243 HA SER 34 HA SER 34 4.665 7.727 0.310 244 HB2 SER 34 HB2 SER 34 6.632 7.931 2.600 245 HB3 SER 34 HB3 SER 34 5.288 9.045 2.351 246 HG SER 34 HG SER 34 3.912 7.551 2.980 247 H ASP 35 H ASP 35 5.022 8.978 -1.423 248 HA ASP 35 HA ASP 35 7.530 10.063 -2.146 249 HB2 ASP 35 HB2 ASP 35 6.318 11.302 -3.839 250 HB3 ASP 35 HB3 ASP 35 5.663 9.670 -3.739 251 H SER 36 H SER 36 4.870 11.258 -0.209 252 HA SER 36 HA SER 36 5.697 13.970 -0.118 253 HB2 SER 36 HB2 SER 36 4.074 12.511 1.974 254 HB3 SER 36 HB3 SER 36 4.076 14.241 1.634 255 HG SER 36 HG SER 36 2.317 12.835 0.719 256 H THR 37 H THR 37 6.050 11.304 2.217 257 HA THR 37 HA THR 37 7.502 12.655 4.158 258 HB THR 37 HB THR 37 7.830 9.750 3.380 259 HG1 THR 37 HG1 THR 37 5.982 11.079 5.088 260 HG21 THR 37 HG21 THR 37 8.930 11.405 5.523 261 HG22 THR 37 HG22 THR 37 9.434 9.815 4.948 262 HG23 THR 37 HG23 THR 37 8.110 9.957 6.105 263 H PHE 38 H PHE 38 8.503 11.483 1.053 264 HA PHE 38 HA PHE 38 11.300 11.422 1.548 265 HB2 PHE 38 HB2 PHE 38 9.907 10.396 -0.414 266 HB3 PHE 38 HB3 PHE 38 10.150 11.968 -1.168 267 HD1 PHE 38 HD1 PHE 38 11.953 9.086 0.310 268 HD2 PHE 38 HD2 PHE 38 12.144 12.466 -2.270 269 HE1 PHE 38 HE1 PHE 38 14.171 8.361 -0.470 270 HE2 PHE 38 HE2 PHE 38 14.362 11.746 -3.055 271 HZ PHE 38 HZ PHE 38 15.378 9.691 -2.156 272 H LYS 39 H LYS 39 9.044 13.918 0.604 273 HA LYS 39 HA LYS 39 10.721 15.847 -0.438 274 HB2 LYS 39 HB2 LYS 39 8.347 16.256 1.390 275 HB3 LYS 39 HB3 LYS 39 9.081 17.503 0.389 276 HG2 LYS 39 HG2 LYS 39 8.584 15.820 -1.549 277 HG3 LYS 39 HG3 LYS 39 7.404 15.174 -0.406 278 HD2 LYS 39 HD2 LYS 39 6.202 16.757 -1.641 279 HD3 LYS 39 HD3 LYS 39 6.615 17.599 -0.146 280 HE2 LYS 39 HE2 LYS 39 7.151 19.176 -1.743 281 HE3 LYS 39 HE3 LYS 39 8.704 18.384 -1.482 282 HZ1 LYS 39 HZ1 LYS 39 7.204 17.062 -3.501 283 HZ2 LYS 39 HZ2 LYS 39 8.755 17.730 -3.586 284 HZ3 LYS 39 HZ3 LYS 39 7.400 18.699 -3.880 285 H LYS 40 H LYS 40 9.815 15.436 2.986 286 HA LYS 40 HA LYS 40 11.466 17.453 4.006 287 HB2 LYS 40 HB2 LYS 40 10.182 15.011 5.162 288 HB3 LYS 40 HB3 LYS 40 11.357 15.895 6.127 289 HG2 LYS 40 HG2 LYS 40 9.395 16.873 6.792 290 HG3 LYS 40 HG3 LYS 40 9.899 17.963 5.498 291 HD2 LYS 40 HD2 LYS 40 8.464 16.571 3.947 292 HD3 LYS 40 HD3 LYS 40 7.816 15.789 5.391 293 HE2 LYS 40 HE2 LYS 40 7.824 18.773 5.160 294 HE3 LYS 40 HE3 LYS 40 6.571 17.825 4.361 295 HZ1 LYS 40 HZ1 LYS 40 6.534 16.757 6.800 296 HZ2 LYS 40 HZ2 LYS 40 5.549 18.050 6.332 297 HZ3 LYS 40 HZ3 LYS 40 6.981 18.343 7.184 298 H CYS 41 H CYS 41 12.056 13.954 3.724 299 HA CYS 41 HA CYS 41 14.601 13.876 4.828 300 HB2 CYS 41 HB2 CYS 41 13.442 11.829 4.352 301 HB3 CYS 41 HB3 CYS 41 13.369 12.204 2.634 302 H GLN 42 H GLN 42 13.607 14.602 1.515 303 HA GLN 42 HA GLN 42 16.108 14.653 0.298 304 HB2 GLN 42 HB2 GLN 42 13.524 16.072 -0.243 305 HB3 GLN 42 HB3 GLN 42 14.954 16.463 -1.189 306 HG2 GLN 42 HG2 GLN 42 15.146 14.078 -1.808 307 HG3 GLN 42 HG3 GLN 42 13.638 13.769 -0.948 308 HE21 GLN 42 HE21 GLN 42 14.536 13.658 -3.849 309 HE22 GLN 42 HE22 GLN 42 13.298 14.515 -4.697 310 H ASP 43 H ASP 43 14.513 17.037 2.307 311 HA ASP 43 HA ASP 43 16.305 19.177 1.740 312 HB2 ASP 43 HB2 ASP 43 14.069 19.598 2.635 313 HB3 ASP 43 HB3 ASP 43 14.480 18.729 4.111 314 H LEU 44 H LEU 44 16.157 16.682 4.233 315 HA LEU 44 HA LEU 44 18.192 17.631 5.896 316 HB2 LEU 44 HB2 LEU 44 17.558 14.741 5.336 317 HB3 LEU 44 HB3 LEU 44 18.325 15.402 6.778 318 HG LEU 44 HG LEU 44 15.462 15.865 5.942 319 HD11 LEU 44 HD11 LEU 44 15.467 13.678 6.675 320 HD12 LEU 44 HD12 LEU 44 15.148 14.561 8.167 321 HD13 LEU 44 HD13 LEU 44 16.770 13.955 7.831 322 HD21 LEU 44 HD21 LEU 44 15.548 17.616 7.307 323 HD22 LEU 44 HD22 LEU 44 17.197 17.229 7.798 324 HD23 LEU 44 HD23 LEU 44 15.831 16.489 8.634 325 H LEU 45 H LEU 45 18.379 15.268 3.237 326 HA LEU 45 HA LEU 45 21.195 14.981 3.364 327 HB2 LEU 45 HB2 LEU 45 19.469 14.510 0.946 328 HB3 LEU 45 HB3 LEU 45 21.016 13.758 1.331 329 HG LEU 45 HG LEU 45 18.366 13.265 2.684 330 HD11 LEU 45 HD11 LEU 45 19.222 10.868 1.887 331 HD12 LEU 45 HD12 LEU 45 19.988 11.861 0.647 332 HD13 LEU 45 HD13 LEU 45 18.239 11.920 0.867 333 HD21 LEU 45 HD21 LEU 45 19.642 11.543 3.967 334 HD22 LEU 45 HD22 LEU 45 20.039 13.210 4.387 335 HD23 LEU 45 HD23 LEU 45 21.129 12.274 3.363 336 H HIS 46 H HIS 46 19.094 17.274 1.827 337 HA HIS 46 HA HIS 46 21.219 18.330 0.143 338 HB2 HIS 46 HB2 HIS 46 18.294 18.953 0.460 339 HB3 HIS 46 HB3 HIS 46 19.362 20.037 -0.427 340 HD1 HIS 46 HD1 HIS 46 21.012 17.479 -1.616 341 HD2 HIS 46 HD2 HIS 46 16.946 18.280 -1.917 342 HE1 HIS 46 HE1 HIS 46 20.225 16.215 -3.643 Start of MODEL 12 1 H1 ALA 1 H1 ALA 1 -0.198 -0.970 0.347 2 HA ALA 1 HA ALA 1 0.747 -0.501 -2.060 3 HB1 ALA 1 HB1 ALA 1 1.562 1.290 -1.039 4 HB2 ALA 1 HB2 ALA 1 1.428 0.475 0.520 5 HB3 ALA 1 HB3 ALA 1 2.909 0.330 -0.427 6 H ASP 2 H ASP 2 3.286 -0.308 -2.613 7 HA ASP 2 HA ASP 2 4.435 -3.003 -2.308 8 HB2 ASP 2 HB2 ASP 2 5.362 -2.602 -4.676 9 HB3 ASP 2 HB3 ASP 2 3.657 -3.019 -4.525 10 H ASN 3 H ASN 3 6.699 -3.147 -2.272 11 HA ASN 3 HA ASN 3 8.001 -0.842 -1.158 12 HB2 ASN 3 HB2 ASN 3 8.357 -3.292 -0.483 13 HB3 ASN 3 HB3 ASN 3 9.354 -3.424 -1.929 14 HD21 ASN 3 HD21 ASN 3 10.801 -4.012 0.010 15 HD22 ASN 3 HD22 ASN 3 11.764 -2.718 0.630 16 H LYS 4 H LYS 4 8.607 0.753 -2.474 17 HA LYS 4 HA LYS 4 9.371 0.293 -5.206 18 HB2 LYS 4 HB2 LYS 4 9.524 2.806 -3.530 19 HB3 LYS 4 HB3 LYS 4 9.748 2.726 -5.273 20 HG2 LYS 4 HG2 LYS 4 7.213 1.867 -3.907 21 HG3 LYS 4 HG3 LYS 4 7.494 3.510 -4.487 22 HD2 LYS 4 HD2 LYS 4 7.940 1.236 -6.360 23 HD3 LYS 4 HD3 LYS 4 6.282 1.717 -5.992 24 HE2 LYS 4 HE2 LYS 4 6.677 3.936 -6.780 25 HE3 LYS 4 HE3 LYS 4 8.409 3.638 -6.922 26 HZ1 LYS 4 HZ1 LYS 4 6.355 3.143 -8.808 27 HZ2 LYS 4 HZ2 LYS 4 7.172 1.705 -8.455 28 HZ3 LYS 4 HZ3 LYS 4 8.032 3.051 -9.010 29 H CYS 5 H CYS 5 11.013 0.876 -2.167 30 HA CYS 5 HA CYS 5 13.551 1.547 -3.110 31 HB2 CYS 5 HB2 CYS 5 12.630 0.131 -0.615 32 HB3 CYS 5 HB3 CYS 5 14.331 0.475 -0.912 33 H GLU 6 H GLU 6 11.897 -1.498 -3.044 34 HA GLU 6 HA GLU 6 14.134 -3.210 -3.242 35 HB2 GLU 6 HB2 GLU 6 12.021 -4.146 -2.628 36 HB3 GLU 6 HB3 GLU 6 11.258 -3.539 -4.091 37 HG2 GLU 6 HG2 GLU 6 11.619 -5.905 -4.287 38 HG3 GLU 6 HG3 GLU 6 12.659 -5.053 -5.427 39 H ASN 7 H ASN 7 12.379 -1.307 -5.576 40 HA ASN 7 HA ASN 7 13.764 -2.573 -7.811 41 HB2 ASN 7 HB2 ASN 7 11.717 -0.343 -7.809 42 HB3 ASN 7 HB3 ASN 7 12.334 -1.178 -9.231 43 HD21 ASN 7 HD21 ASN 7 9.880 -1.051 -7.018 44 HD22 ASN 7 HD22 ASN 7 9.204 -2.622 -7.263 45 H SER 8 H SER 8 13.827 0.318 -5.887 46 HA SER 8 HA SER 8 15.927 1.428 -7.631 47 HB2 SER 8 HB2 SER 8 13.903 2.754 -5.841 48 HB3 SER 8 HB3 SER 8 15.375 3.595 -6.329 49 HG SER 8 HG SER 8 13.694 4.036 -7.779 50 H LEU 9 H LEU 9 17.873 0.936 -6.866 51 HA LEU 9 HA LEU 9 18.403 0.246 -4.172 52 HB2 LEU 9 HB2 LEU 9 20.663 0.040 -4.813 53 HB3 LEU 9 HB3 LEU 9 19.701 -0.482 -6.195 54 HG LEU 9 HG LEU 9 20.084 2.050 -6.920 55 HD11 LEU 9 HD11 LEU 9 21.877 3.107 -6.058 56 HD12 LEU 9 HD12 LEU 9 22.773 1.610 -5.799 57 HD13 LEU 9 HD13 LEU 9 21.527 2.102 -4.651 58 HD21 LEU 9 HD21 LEU 9 20.871 -0.328 -7.845 59 HD22 LEU 9 HD22 LEU 9 22.442 0.320 -7.372 60 HD23 LEU 9 HD23 LEU 9 21.437 1.198 -8.526 61 H ARG 10 H ARG 10 18.732 3.226 -6.013 62 HA ARG 10 HA ARG 10 20.215 4.665 -4.081 63 HB2 ARG 10 HB2 ARG 10 18.639 5.345 -6.509 64 HB3 ARG 10 HB3 ARG 10 18.967 6.645 -5.371 65 HG2 ARG 10 HG2 ARG 10 21.379 6.132 -5.539 66 HG3 ARG 10 HG3 ARG 10 21.002 4.919 -6.763 67 HD2 ARG 10 HD2 ARG 10 20.022 6.653 -8.181 68 HD3 ARG 10 HD3 ARG 10 20.386 7.865 -6.954 69 HE ARG 10 HE ARG 10 22.739 6.488 -7.697 70 HH11 ARG 10 HH11 ARG 10 20.482 8.869 -8.862 71 HH12 ARG 10 HH12 ARG 10 21.643 9.665 -9.871 72 HH21 ARG 10 HH21 ARG 10 24.277 7.528 -9.022 73 HH22 ARG 10 HH22 ARG 10 23.801 8.902 -9.962 74 H ARG 11 H ARG 11 16.823 3.975 -4.463 75 HA ARG 11 HA ARG 11 15.830 6.003 -2.746 76 HB2 ARG 11 HB2 ARG 11 14.548 4.566 -4.455 77 HB3 ARG 11 HB3 ARG 11 14.493 3.345 -3.191 78 HG2 ARG 11 HG2 ARG 11 12.454 4.526 -3.084 79 HG3 ARG 11 HG3 ARG 11 13.422 5.075 -1.715 80 HD2 ARG 11 HD2 ARG 11 13.856 7.139 -2.688 81 HD3 ARG 11 HD3 ARG 11 13.489 6.559 -4.312 82 HE ARG 11 HE ARG 11 11.207 6.479 -2.600 83 HH11 ARG 11 HH11 ARG 11 13.166 8.578 -4.570 84 HH12 ARG 11 HH12 ARG 11 11.887 9.708 -4.867 85 HH21 ARG 11 HH21 ARG 11 9.515 7.959 -2.985 86 HH22 ARG 11 HH22 ARG 11 9.811 9.355 -3.965 87 H GLU 12 H GLU 12 17.010 2.738 -2.225 88 HA GLU 12 HA GLU 12 16.128 2.534 0.478 89 HB2 GLU 12 HB2 GLU 12 16.548 0.506 -0.709 90 HB3 GLU 12 HB3 GLU 12 18.179 1.012 -1.126 91 HG2 GLU 12 HG2 GLU 12 19.025 0.459 0.903 92 HG3 GLU 12 HG3 GLU 12 17.521 0.812 1.751 93 H ILE 13 H ILE 13 19.319 3.146 -0.983 94 HA ILE 13 HA ILE 13 20.736 3.532 1.389 95 HB ILE 13 HB ILE 13 21.231 4.841 -1.287 96 HG12 ILE 13 HG12 ILE 13 22.532 2.365 -0.151 97 HG13 ILE 13 HG13 ILE 13 21.125 2.303 -1.207 98 HG21 ILE 13 HG21 ILE 13 22.495 6.031 0.304 99 HG22 ILE 13 HG22 ILE 13 22.930 4.561 1.174 100 HG23 ILE 13 HG23 ILE 13 23.615 4.877 -0.419 101 HD11 ILE 13 HD11 ILE 13 23.176 1.918 -2.443 102 HD12 ILE 13 HD12 ILE 13 22.399 3.412 -2.965 103 HD13 ILE 13 HD13 ILE 13 23.807 3.474 -1.906 104 H ALA 14 H ALA 14 18.733 5.733 -0.470 105 HA ALA 14 HA ALA 14 19.518 8.108 0.883 106 HB1 ALA 14 HB1 ALA 14 17.266 8.939 -0.064 107 HB2 ALA 14 HB2 ALA 14 18.545 8.487 -1.192 108 HB3 ALA 14 HB3 ALA 14 17.211 7.376 -0.881 109 H CYS 15 H CYS 15 16.925 5.758 1.359 110 HA CYS 15 HA CYS 15 15.655 7.228 3.458 111 HB2 CYS 15 HB2 CYS 15 15.333 4.549 2.209 112 HB3 CYS 15 HB3 CYS 15 14.708 4.750 3.842 113 H GLY 16 H GLY 16 17.967 4.558 3.310 114 HA2 GLY 16 HA2 GLY 16 18.022 3.792 5.969 115 HA3 GLY 16 HA3 GLY 16 19.410 3.732 4.894 116 H GLN 17 H GLN 17 19.745 6.476 4.427 117 HA GLN 17 HA GLN 17 21.233 7.206 6.724 118 HB2 GLN 17 HB2 GLN 17 20.469 8.732 4.236 119 HB3 GLN 17 HB3 GLN 17 21.501 9.404 5.492 120 HG2 GLN 17 HG2 GLN 17 22.956 7.325 5.132 121 HG3 GLN 17 HG3 GLN 17 22.048 7.122 3.635 122 HE21 GLN 17 HE21 GLN 17 24.804 7.541 3.727 123 HE22 GLN 17 HE22 GLN 17 25.153 9.072 3.008 124 H CYS 18 H CYS 18 18.345 8.692 5.249 125 HA CYS 18 HA CYS 18 17.888 10.608 7.217 126 HB2 CYS 18 HB2 CYS 18 16.244 9.301 5.116 127 HB3 CYS 18 HB3 CYS 18 15.374 10.140 6.397 128 H ARG 19 H ARG 19 17.095 7.206 7.129 129 HA ARG 19 HA ARG 19 15.171 7.068 9.131 130 HB2 ARG 19 HB2 ARG 19 15.668 5.134 7.795 131 HB3 ARG 19 HB3 ARG 19 17.333 5.108 8.360 132 HG2 ARG 19 HG2 ARG 19 16.532 4.594 10.629 133 HG3 ARG 19 HG3 ARG 19 14.879 4.556 10.014 134 HD2 ARG 19 HD2 ARG 19 15.143 2.530 9.068 135 HD3 ARG 19 HD3 ARG 19 16.787 2.883 8.537 136 HE ARG 19 HE ARG 19 16.034 1.456 10.865 137 HH11 ARG 19 HH11 ARG 19 18.381 3.735 9.676 138 HH12 ARG 19 HH12 ARG 19 19.612 3.250 10.794 139 HH21 ARG 19 HH21 ARG 19 17.646 0.808 12.343 140 HH22 ARG 19 HH22 ARG 19 19.193 1.584 12.310 141 H ASP 20 H ASP 20 18.675 7.280 9.362 142 HA ASP 20 HA ASP 20 18.698 6.907 12.220 143 HB2 ASP 20 HB2 ASP 20 20.577 6.349 10.512 144 HB3 ASP 20 HB3 ASP 20 20.982 8.058 10.646 145 H LYS 21 H LYS 21 18.938 9.613 9.969 146 HA LYS 21 HA LYS 21 19.537 11.601 11.884 147 HB2 LYS 21 HB2 LYS 21 18.128 11.887 9.223 148 HB3 LYS 21 HB3 LYS 21 18.838 13.200 10.153 149 HG2 LYS 21 HG2 LYS 21 20.592 10.924 9.424 150 HG3 LYS 21 HG3 LYS 21 20.111 12.042 8.146 151 HD2 LYS 21 HD2 LYS 21 21.948 13.163 8.856 152 HD3 LYS 21 HD3 LYS 21 20.808 13.809 10.039 153 HE2 LYS 21 HE2 LYS 21 22.836 13.093 11.150 154 HE3 LYS 21 HE3 LYS 21 21.492 12.053 11.622 155 HZ1 LYS 21 HZ1 LYS 21 23.106 11.196 9.347 156 HZ2 LYS 21 HZ2 LYS 21 22.373 10.275 10.561 157 HZ3 LYS 21 HZ3 LYS 21 23.821 11.090 10.876 158 H VAL 22 H VAL 22 16.448 11.019 10.188 159 HA VAL 22 HA VAL 22 14.858 12.696 11.702 160 HB VAL 22 HB VAL 22 13.978 10.045 10.552 161 HG11 VAL 22 HG11 VAL 22 12.095 10.680 11.624 162 HG12 VAL 22 HG12 VAL 22 12.583 12.375 11.704 163 HG13 VAL 22 HG13 VAL 22 11.900 11.721 10.214 164 HG21 VAL 22 HG21 VAL 22 13.315 12.211 8.856 165 HG22 VAL 22 HG22 VAL 22 15.033 12.340 9.234 166 HG23 VAL 22 HG23 VAL 22 14.395 10.856 8.527 167 H LYS 23 H LYS 23 16.105 9.546 12.486 168 HA LYS 23 HA LYS 23 16.012 8.263 14.362 169 HB2 LYS 23 HB2 LYS 23 15.442 11.002 15.453 170 HB3 LYS 23 HB3 LYS 23 15.410 9.598 16.512 171 HG2 LYS 23 HG2 LYS 23 17.766 10.341 14.795 172 HG3 LYS 23 HG3 LYS 23 17.571 10.843 16.476 173 HD2 LYS 23 HD2 LYS 23 17.536 8.529 17.196 174 HD3 LYS 23 HD3 LYS 23 17.616 7.980 15.520 175 HE2 LYS 23 HE2 LYS 23 19.807 7.818 16.486 176 HE3 LYS 23 HE3 LYS 23 19.807 9.130 15.308 177 HZ1 LYS 23 HZ1 LYS 23 20.209 9.220 18.164 178 HZ2 LYS 23 HZ2 LYS 23 19.160 10.411 17.580 179 HZ3 LYS 23 HZ3 LYS 23 20.731 10.291 16.963 180 H THR 24 H THR 24 13.881 7.842 12.829 181 HA THR 24 HA THR 24 11.706 7.518 14.778 182 HB THR 24 HB THR 24 11.342 8.378 11.901 183 HG1 THR 24 HG1 THR 24 10.374 9.804 14.121 184 HG21 THR 24 HG21 THR 24 9.345 7.385 12.053 185 HG22 THR 24 HG22 THR 24 8.925 8.608 13.252 186 HG23 THR 24 HG23 THR 24 9.566 7.049 13.769 187 H ASP 25 H ASP 25 11.384 5.419 15.055 188 HA ASP 25 HA ASP 25 12.377 3.412 13.352 189 HB2 ASP 25 HB2 ASP 25 10.305 3.323 15.550 190 HB3 ASP 25 HB3 ASP 25 10.899 1.886 14.722 191 H GLY 26 H GLY 26 11.623 2.630 11.500 192 HA2 GLY 26 HA2 GLY 26 9.896 1.691 10.152 193 HA3 GLY 26 HA3 GLY 26 8.732 2.706 10.990 194 H TYR 27 H TYR 27 10.891 4.918 10.604 195 HA TYR 27 HA TYR 27 9.659 6.294 8.549 196 HB2 TYR 27 HB2 TYR 27 11.233 7.255 10.250 197 HB3 TYR 27 HB3 TYR 27 12.568 6.577 9.325 198 HD1 TYR 27 HD1 TYR 27 9.812 9.040 9.233 199 HD2 TYR 27 HD2 TYR 27 13.378 7.655 7.370 200 HE1 TYR 27 HE1 TYR 27 9.857 11.060 7.831 201 HE2 TYR 27 HE2 TYR 27 13.433 9.673 5.964 202 HH TYR 27 HH TYR 27 10.777 11.905 5.848 203 H PHE 28 H PHE 28 12.587 4.290 8.406 204 HA PHE 28 HA PHE 28 13.295 4.699 5.766 205 HB2 PHE 28 HB2 PHE 28 14.753 3.457 7.207 206 HB3 PHE 28 HB3 PHE 28 13.528 2.223 7.479 207 HD1 PHE 28 HD1 PHE 28 13.026 0.568 5.767 208 HD2 PHE 28 HD2 PHE 28 16.076 3.484 5.205 209 HE1 PHE 28 HE1 PHE 28 13.931 -0.744 3.892 210 HE2 PHE 28 HE2 PHE 28 16.984 2.177 3.329 211 HZ PHE 28 HZ PHE 28 15.911 0.060 2.670 212 H TYR 29 H TYR 29 11.010 2.331 7.092 213 HA TYR 29 HA TYR 29 10.347 1.244 4.528 214 HB2 TYR 29 HB2 TYR 29 10.134 -0.128 6.526 215 HB3 TYR 29 HB3 TYR 29 8.966 0.998 7.209 216 HD1 TYR 29 HD1 TYR 29 9.434 -1.016 4.090 217 HD2 TYR 29 HD2 TYR 29 6.743 0.418 7.057 218 HE1 TYR 29 HE1 TYR 29 7.607 -2.281 3.036 219 HE2 TYR 29 HE2 TYR 29 4.908 -0.844 6.012 220 HH TYR 29 HH TYR 29 4.283 -1.941 4.101 221 H GLU 30 H GLU 30 9.259 3.914 6.421 222 HA GLU 30 HA GLU 30 6.685 4.182 5.209 223 HB2 GLU 30 HB2 GLU 30 7.143 5.127 7.414 224 HB3 GLU 30 HB3 GLU 30 8.365 6.186 6.725 225 HG2 GLU 30 HG2 GLU 30 6.294 7.381 7.159 226 HG3 GLU 30 HG3 GLU 30 6.667 7.345 5.436 227 H CYS 31 H CYS 31 9.730 6.002 4.858 228 HA CYS 31 HA CYS 31 8.853 7.617 2.726 229 HB2 CYS 31 HB2 CYS 31 11.284 8.031 2.339 230 HB3 CYS 31 HB3 CYS 31 10.789 8.259 4.014 231 H CYS 32 H CYS 32 10.094 4.375 2.848 232 HA CYS 32 HA CYS 32 10.912 4.102 0.169 233 HB2 CYS 32 HB2 CYS 32 10.192 2.247 2.379 234 HB3 CYS 32 HB3 CYS 32 10.183 1.589 0.746 235 H THR 33 H THR 33 7.792 4.195 1.636 236 HA THR 33 HA THR 33 6.573 3.613 -0.981 237 HB THR 33 HB THR 33 4.678 2.546 0.100 238 HG1 THR 33 HG1 THR 33 6.112 3.083 2.504 239 HG21 THR 33 HG21 THR 33 5.803 0.527 1.003 240 HG22 THR 33 HG22 THR 33 7.328 1.413 1.000 241 HG23 THR 33 HG23 THR 33 6.498 1.081 -0.519 242 H SER 34 H SER 34 7.314 6.104 0.612 243 HA SER 34 HA SER 34 4.698 7.411 0.329 244 HB2 SER 34 HB2 SER 34 5.317 6.965 2.761 245 HB3 SER 34 HB3 SER 34 6.632 8.119 2.539 246 HG SER 34 HG SER 34 4.820 9.179 3.354 247 H ASP 35 H ASP 35 5.015 8.623 -1.434 248 HA ASP 35 HA ASP 35 7.497 9.736 -2.206 249 HB2 ASP 35 HB2 ASP 35 5.543 9.239 -3.725 250 HB3 ASP 35 HB3 ASP 35 4.763 10.680 -3.079 251 H SER 36 H SER 36 4.812 10.947 -0.308 252 HA SER 36 HA SER 36 5.620 13.673 -0.303 253 HB2 SER 36 HB2 SER 36 3.818 12.097 1.544 254 HB3 SER 36 HB3 SER 36 4.067 13.838 1.680 255 HG SER 36 HG SER 36 2.708 12.373 -0.269 256 H THR 37 H THR 37 5.943 11.072 2.108 257 HA THR 37 HA THR 37 7.330 12.483 4.052 258 HB THR 37 HB THR 37 7.814 9.578 3.373 259 HG1 THR 37 HG1 THR 37 5.741 10.793 4.909 260 HG21 THR 37 HG21 THR 37 7.701 10.128 6.160 261 HG22 THR 37 HG22 THR 37 8.797 11.294 5.418 262 HG23 THR 37 HG23 THR 37 9.074 9.565 5.209 263 H PHE 38 H PHE 38 8.422 11.258 0.998 264 HA PHE 38 HA PHE 38 11.206 11.246 1.556 265 HB2 PHE 38 HB2 PHE 38 9.913 10.146 -0.407 266 HB3 PHE 38 HB3 PHE 38 10.066 11.718 -1.184 267 HD1 PHE 38 HD1 PHE 38 12.086 9.051 0.436 268 HD2 PHE 38 HD2 PHE 38 11.973 12.230 -2.392 269 HE1 PHE 38 HE1 PHE 38 14.343 8.443 -0.332 270 HE2 PHE 38 HE2 PHE 38 14.229 11.627 -3.165 271 HZ PHE 38 HZ PHE 38 15.417 9.731 -2.136 272 H LYS 39 H LYS 39 8.944 13.700 0.523 273 HA LYS 39 HA LYS 39 10.631 15.633 -0.504 274 HB2 LYS 39 HB2 LYS 39 8.137 15.933 1.172 275 HB3 LYS 39 HB3 LYS 39 8.937 17.284 0.378 276 HG2 LYS 39 HG2 LYS 39 8.524 16.321 -1.787 277 HG3 LYS 39 HG3 LYS 39 7.857 14.862 -1.049 278 HD2 LYS 39 HD2 LYS 39 6.156 16.423 0.057 279 HD3 LYS 39 HD3 LYS 39 6.702 17.636 -1.104 280 HE2 LYS 39 HE2 LYS 39 6.003 16.312 -2.944 281 HE3 LYS 39 HE3 LYS 39 5.751 14.900 -1.920 282 HZ1 LYS 39 HZ1 LYS 39 4.110 16.664 -0.776 283 HZ2 LYS 39 HZ2 LYS 39 3.628 15.583 -1.984 284 HZ3 LYS 39 HZ3 LYS 39 4.022 17.178 -2.386 285 H LYS 40 H LYS 40 9.619 15.264 2.895 286 HA LYS 40 HA LYS 40 11.183 17.321 3.949 287 HB2 LYS 40 HB2 LYS 40 9.942 14.846 5.073 288 HB3 LYS 40 HB3 LYS 40 11.084 15.742 6.066 289 HG2 LYS 40 HG2 LYS 40 9.131 16.718 6.713 290 HG3 LYS 40 HG3 LYS 40 9.577 17.784 5.379 291 HD2 LYS 40 HD2 LYS 40 8.187 16.072 3.958 292 HD3 LYS 40 HD3 LYS 40 7.450 15.693 5.517 293 HE2 LYS 40 HE2 LYS 40 7.608 18.430 4.256 294 HE3 LYS 40 HE3 LYS 40 6.180 17.398 4.297 295 HZ1 LYS 40 HZ1 LYS 40 6.656 17.471 6.856 296 HZ2 LYS 40 HZ2 LYS 40 5.795 18.714 6.098 297 HZ3 LYS 40 HZ3 LYS 40 7.435 18.920 6.462 298 H CYS 41 H CYS 41 11.901 13.837 3.752 299 HA CYS 41 HA CYS 41 14.433 13.883 4.888 300 HB2 CYS 41 HB2 CYS 41 13.355 11.782 4.462 301 HB3 CYS 41 HB3 CYS 41 13.289 12.103 2.732 302 H GLN 42 H GLN 42 13.457 14.474 1.543 303 HA GLN 42 HA GLN 42 15.971 14.579 0.357 304 HB2 GLN 42 HB2 GLN 42 13.322 15.811 -0.263 305 HB3 GLN 42 HB3 GLN 42 14.734 16.346 -1.165 306 HG2 GLN 42 HG2 GLN 42 15.164 13.932 -1.714 307 HG3 GLN 42 HG3 GLN 42 13.583 13.576 -1.022 308 HE21 GLN 42 HE21 GLN 42 14.749 13.436 -3.798 309 HE22 GLN 42 HE22 GLN 42 13.601 14.270 -4.784 310 H ASP 43 H ASP 43 14.271 16.952 2.285 311 HA ASP 43 HA ASP 43 15.975 19.148 1.666 312 HB2 ASP 43 HB2 ASP 43 13.698 19.453 2.557 313 HB3 ASP 43 HB3 ASP 43 14.197 18.710 4.075 314 H LEU 44 H LEU 44 15.978 16.644 4.134 315 HA LEU 44 HA LEU 44 17.963 17.749 5.799 316 HB2 LEU 44 HB2 LEU 44 17.440 14.819 5.351 317 HB3 LEU 44 HB3 LEU 44 18.148 15.576 6.777 318 HG LEU 44 HG LEU 44 15.284 15.855 5.868 319 HD11 LEU 44 HD11 LEU 44 16.675 13.989 7.666 320 HD12 LEU 44 HD12 LEU 44 15.154 13.809 6.792 321 HD13 LEU 44 HD13 LEU 44 15.199 14.707 8.309 322 HD21 LEU 44 HD21 LEU 44 15.637 17.826 6.985 323 HD22 LEU 44 HD22 LEU 44 16.892 17.145 8.020 324 HD23 LEU 44 HD23 LEU 44 15.196 16.770 8.326 325 H LEU 45 H LEU 45 18.206 15.300 3.223 326 HA LEU 45 HA LEU 45 21.054 15.186 3.341 327 HB2 LEU 45 HB2 LEU 45 19.235 14.309 1.106 328 HB3 LEU 45 HB3 LEU 45 20.902 13.801 1.369 329 HG LEU 45 HG LEU 45 18.671 13.195 3.300 330 HD11 LEU 45 HD11 LEU 45 17.967 12.062 1.394 331 HD12 LEU 45 HD12 LEU 45 18.919 10.857 2.261 332 HD13 LEU 45 HD13 LEU 45 19.615 11.704 0.879 333 HD21 LEU 45 HD21 LEU 45 20.671 12.934 4.438 334 HD22 LEU 45 HD22 LEU 45 21.533 12.374 3.005 335 HD23 LEU 45 HD23 LEU 45 20.376 11.313 3.809 336 H HIS 46 H HIS 46 18.751 17.152 1.659 337 HA HIS 46 HA HIS 46 20.964 18.463 0.220 338 HB2 HIS 46 HB2 HIS 46 19.067 17.175 -1.093 339 HB3 HIS 46 HB3 HIS 46 18.157 18.652 -0.791 340 HD1 HIS 46 HD1 HIS 46 20.138 20.823 -1.318 341 HD2 HIS 46 HD2 HIS 46 19.947 17.380 -3.636 342 HE1 HIS 46 HE1 HIS 46 21.189 21.436 -3.519 Start of MODEL 13 1 H1 ALA 1 H1 ALA 1 0.552 -3.444 -1.223 2 HA ALA 1 HA ALA 1 0.814 -0.669 -2.038 3 HB1 ALA 1 HB1 ALA 1 2.694 -0.402 -0.292 4 HB2 ALA 1 HB2 ALA 1 1.020 -0.220 0.232 5 HB3 ALA 1 HB3 ALA 1 1.885 -1.723 0.552 6 H ASP 2 H ASP 2 3.321 -0.211 -2.282 7 HA ASP 2 HA ASP 2 4.717 -2.597 -3.241 8 HB2 ASP 2 HB2 ASP 2 3.941 -0.220 -4.910 9 HB3 ASP 2 HB3 ASP 2 5.371 -1.168 -5.307 10 H ASN 3 H ASN 3 6.905 -2.513 -3.025 11 HA ASN 3 HA ASN 3 7.968 -0.186 -1.611 12 HB2 ASN 3 HB2 ASN 3 8.649 -3.069 -1.739 13 HB3 ASN 3 HB3 ASN 3 10.000 -1.958 -1.535 14 HD21 ASN 3 HD21 ASN 3 8.381 -3.943 0.198 15 HD22 ASN 3 HD22 ASN 3 8.148 -3.065 1.668 16 H LYS 4 H LYS 4 8.896 1.333 -2.805 17 HA LYS 4 HA LYS 4 9.839 0.863 -5.459 18 HB2 LYS 4 HB2 LYS 4 10.423 3.295 -3.776 19 HB3 LYS 4 HB3 LYS 4 10.340 3.188 -5.530 20 HG2 LYS 4 HG2 LYS 4 8.008 2.848 -3.655 21 HG3 LYS 4 HG3 LYS 4 8.387 4.310 -4.567 22 HD2 LYS 4 HD2 LYS 4 6.933 3.402 -6.047 23 HD3 LYS 4 HD3 LYS 4 8.373 2.527 -6.572 24 HE2 LYS 4 HE2 LYS 4 7.728 0.571 -5.498 25 HE3 LYS 4 HE3 LYS 4 6.629 1.415 -4.409 26 HZ1 LYS 4 HZ1 LYS 4 5.954 0.117 -6.726 27 HZ2 LYS 4 HZ2 LYS 4 5.872 1.756 -7.133 28 HZ3 LYS 4 HZ3 LYS 4 4.965 1.161 -5.834 29 H CYS 5 H CYS 5 11.431 1.568 -2.363 30 HA CYS 5 HA CYS 5 14.062 1.647 -3.260 31 HB2 CYS 5 HB2 CYS 5 14.654 0.966 -0.910 32 HB3 CYS 5 HB3 CYS 5 13.565 2.344 -1.026 33 H GLU 6 H GLU 6 11.973 -1.078 -2.613 34 HA GLU 6 HA GLU 6 13.882 -3.114 -2.453 35 HB2 GLU 6 HB2 GLU 6 10.992 -2.946 -3.034 36 HB3 GLU 6 HB3 GLU 6 11.801 -4.380 -3.649 37 HG2 GLU 6 HG2 GLU 6 10.750 -4.521 -1.341 38 HG3 GLU 6 HG3 GLU 6 12.405 -5.102 -1.517 39 H ASN 7 H ASN 7 12.705 -1.307 -5.161 40 HA ASN 7 HA ASN 7 14.079 -3.126 -7.019 41 HB2 ASN 7 HB2 ASN 7 12.075 -0.941 -7.629 42 HB3 ASN 7 HB3 ASN 7 12.778 -2.057 -8.796 43 HD21 ASN 7 HD21 ASN 7 10.145 -1.966 -8.743 44 HD22 ASN 7 HD22 ASN 7 9.470 -3.356 -7.970 45 H SER 8 H SER 8 14.082 0.068 -5.683 46 HA SER 8 HA SER 8 16.214 0.882 -7.538 47 HB2 SER 8 HB2 SER 8 14.314 2.476 -5.821 48 HB3 SER 8 HB3 SER 8 15.748 3.198 -6.551 49 HG SER 8 HG SER 8 14.879 2.340 -8.593 50 H LEU 9 H LEU 9 18.223 0.744 -6.817 51 HA LEU 9 HA LEU 9 18.852 0.156 -4.113 52 HB2 LEU 9 HB2 LEU 9 21.097 0.065 -4.797 53 HB3 LEU 9 HB3 LEU 9 20.153 -0.525 -6.164 54 HG LEU 9 HG LEU 9 20.381 2.044 -6.881 55 HD11 LEU 9 HD11 LEU 9 21.755 3.117 -5.482 56 HD12 LEU 9 HD12 LEU 9 23.042 2.244 -6.313 57 HD13 LEU 9 HD13 LEU 9 22.389 1.620 -4.799 58 HD21 LEU 9 HD21 LEU 9 21.013 0.462 -8.437 59 HD22 LEU 9 HD22 LEU 9 22.149 -0.322 -7.338 60 HD23 LEU 9 HD23 LEU 9 22.555 1.234 -8.065 61 H ARG 10 H ARG 10 18.905 3.090 -6.047 62 HA ARG 10 HA ARG 10 20.320 4.694 -4.189 63 HB2 ARG 10 HB2 ARG 10 18.729 5.146 -6.643 64 HB3 ARG 10 HB3 ARG 10 18.849 6.511 -5.543 65 HG2 ARG 10 HG2 ARG 10 21.365 6.120 -5.593 66 HG3 ARG 10 HG3 ARG 10 21.052 5.071 -6.977 67 HD2 ARG 10 HD2 ARG 10 19.876 6.986 -8.064 68 HD3 ARG 10 HD3 ARG 10 20.409 8.005 -6.727 69 HE ARG 10 HE ARG 10 22.612 6.672 -7.907 70 HH11 ARG 10 HH11 ARG 10 20.376 9.288 -8.437 71 HH12 ARG 10 HH12 ARG 10 21.470 10.194 -9.429 72 HH21 ARG 10 HH21 ARG 10 24.060 7.856 -9.212 73 HH22 ARG 10 HH22 ARG 10 23.565 9.378 -9.870 74 H ARG 11 H ARG 11 16.863 4.176 -4.785 75 HA ARG 11 HA ARG 11 15.898 6.041 -2.921 76 HB2 ARG 11 HB2 ARG 11 14.485 5.034 -4.654 77 HB3 ARG 11 HB3 ARG 11 14.630 3.466 -3.871 78 HG2 ARG 11 HG2 ARG 11 12.565 4.200 -3.157 79 HG3 ARG 11 HG3 ARG 11 13.617 4.663 -1.817 80 HD2 ARG 11 HD2 ARG 11 12.467 6.616 -2.101 81 HD3 ARG 11 HD3 ARG 11 13.816 6.899 -3.200 82 HE ARG 11 HE ARG 11 11.531 5.666 -4.442 83 HH11 ARG 11 HH11 ARG 11 13.043 8.671 -3.543 84 HH12 ARG 11 HH12 ARG 11 12.205 9.601 -4.741 85 HH21 ARG 11 HH21 ARG 11 10.422 6.881 -6.023 86 HH22 ARG 11 HH22 ARG 11 10.714 8.582 -6.150 87 H GLU 12 H GLU 12 16.969 2.719 -2.577 88 HA GLU 12 HA GLU 12 15.985 2.362 0.075 89 HB2 GLU 12 HB2 GLU 12 16.683 0.573 -1.665 90 HB3 GLU 12 HB3 GLU 12 18.315 0.852 -1.073 91 HG2 GLU 12 HG2 GLU 12 17.216 0.448 1.263 92 HG3 GLU 12 HG3 GLU 12 15.980 -0.370 0.309 93 H ILE 13 H ILE 13 19.233 3.003 -1.236 94 HA ILE 13 HA ILE 13 20.549 3.209 1.231 95 HB ILE 13 HB ILE 13 21.236 4.580 -1.371 96 HG12 ILE 13 HG12 ILE 13 22.500 2.077 -0.285 97 HG13 ILE 13 HG13 ILE 13 21.030 1.998 -1.249 98 HG21 ILE 13 HG21 ILE 13 22.776 5.640 -0.157 99 HG22 ILE 13 HG22 ILE 13 22.463 4.637 1.258 100 HG23 ILE 13 HG23 ILE 13 23.574 4.077 0.008 101 HD11 ILE 13 HD11 ILE 13 23.679 3.133 -2.110 102 HD12 ILE 13 HD12 ILE 13 22.951 1.617 -2.643 103 HD13 ILE 13 HD13 ILE 13 22.203 3.155 -3.076 104 H ALA 14 H ALA 14 18.703 5.537 -0.624 105 HA ALA 14 HA ALA 14 19.522 7.844 0.822 106 HB1 ALA 14 HB1 ALA 14 17.171 8.631 -0.152 107 HB2 ALA 14 HB2 ALA 14 18.616 8.497 -1.154 108 HB3 ALA 14 HB3 ALA 14 17.416 7.204 -1.159 109 H CYS 15 H CYS 15 16.773 5.629 1.105 110 HA CYS 15 HA CYS 15 15.424 7.035 3.145 111 HB2 CYS 15 HB2 CYS 15 15.287 4.329 1.953 112 HB3 CYS 15 HB3 CYS 15 14.646 4.481 3.586 113 H GLY 16 H GLY 16 17.839 4.445 3.233 114 HA2 GLY 16 HA2 GLY 16 17.804 3.880 5.955 115 HA3 GLY 16 HA3 GLY 16 19.217 3.725 4.921 116 H GLN 17 H GLN 17 19.624 6.392 4.234 117 HA GLN 17 HA GLN 17 21.120 7.313 6.412 118 HB2 GLN 17 HB2 GLN 17 20.188 8.616 3.868 119 HB3 GLN 17 HB3 GLN 17 21.110 9.517 5.064 120 HG2 GLN 17 HG2 GLN 17 22.772 7.522 4.878 121 HG3 GLN 17 HG3 GLN 17 21.959 7.240 3.339 122 HE21 GLN 17 HE21 GLN 17 22.540 8.414 1.630 123 HE22 GLN 17 HE22 GLN 17 23.615 9.765 1.668 124 H CYS 18 H CYS 18 18.125 8.699 5.051 125 HA CYS 18 HA CYS 18 17.729 10.600 7.070 126 HB2 CYS 18 HB2 CYS 18 15.977 9.324 5.010 127 HB3 CYS 18 HB3 CYS 18 15.229 10.293 6.276 128 H ARG 19 H ARG 19 16.874 7.213 6.870 129 HA ARG 19 HA ARG 19 14.984 7.054 8.910 130 HB2 ARG 19 HB2 ARG 19 15.485 5.192 7.398 131 HB3 ARG 19 HB3 ARG 19 17.077 5.019 8.124 132 HG2 ARG 19 HG2 ARG 19 15.508 4.808 10.314 133 HG3 ARG 19 HG3 ARG 19 14.454 4.115 9.079 134 HD2 ARG 19 HD2 ARG 19 16.541 2.758 8.391 135 HD3 ARG 19 HD3 ARG 19 17.165 3.207 9.978 136 HE ARG 19 HE ARG 19 14.552 2.115 10.177 137 HH11 ARG 19 HH11 ARG 19 17.888 1.242 9.696 138 HH12 ARG 19 HH12 ARG 19 17.702 -0.348 10.357 139 HH21 ARG 19 HH21 ARG 19 14.295 0.024 11.049 140 HH22 ARG 19 HH22 ARG 19 15.658 -1.041 11.125 141 H ASP 20 H ASP 20 18.499 7.132 9.054 142 HA ASP 20 HA ASP 20 18.559 6.660 11.903 143 HB2 ASP 20 HB2 ASP 20 20.364 6.084 10.068 144 HB3 ASP 20 HB3 ASP 20 20.910 7.727 10.393 145 H LYS 21 H LYS 21 19.418 9.386 9.773 146 HA LYS 21 HA LYS 21 19.998 11.259 11.732 147 HB2 LYS 21 HB2 LYS 21 18.745 11.674 9.013 148 HB3 LYS 21 HB3 LYS 21 19.392 12.967 10.013 149 HG2 LYS 21 HG2 LYS 21 21.129 10.652 9.295 150 HG3 LYS 21 HG3 LYS 21 20.834 11.930 8.115 151 HD2 LYS 21 HD2 LYS 21 22.706 12.758 9.142 152 HD3 LYS 21 HD3 LYS 21 21.455 13.485 10.153 153 HE2 LYS 21 HE2 LYS 21 21.877 12.081 11.920 154 HE3 LYS 21 HE3 LYS 21 22.512 10.799 10.889 155 HZ1 LYS 21 HZ1 LYS 21 24.516 11.507 11.478 156 HZ2 LYS 21 HZ2 LYS 21 23.904 12.901 12.213 157 HZ3 LYS 21 HZ3 LYS 21 24.242 12.898 10.556 158 H VAL 22 H VAL 22 16.884 10.846 10.036 159 HA VAL 22 HA VAL 22 15.412 12.696 11.488 160 HB VAL 22 HB VAL 22 14.452 10.101 10.275 161 HG11 VAL 22 HG11 VAL 22 12.361 11.873 10.183 162 HG12 VAL 22 HG12 VAL 22 12.546 10.563 11.351 163 HG13 VAL 22 HG13 VAL 22 13.070 12.195 11.765 164 HG21 VAL 22 HG21 VAL 22 13.897 11.391 8.336 165 HG22 VAL 22 HG22 VAL 22 14.348 12.893 9.142 166 HG23 VAL 22 HG23 VAL 22 15.586 11.705 8.734 167 H LYS 23 H LYS 23 16.511 9.543 12.391 168 HA LYS 23 HA LYS 23 16.337 8.324 14.304 169 HB2 LYS 23 HB2 LYS 23 15.832 11.115 15.268 170 HB3 LYS 23 HB3 LYS 23 15.660 9.766 16.383 171 HG2 LYS 23 HG2 LYS 23 17.905 9.265 16.339 172 HG3 LYS 23 HG3 LYS 23 18.151 10.022 14.764 173 HD2 LYS 23 HD2 LYS 23 19.160 11.509 16.249 174 HD3 LYS 23 HD3 LYS 23 17.569 12.222 15.970 175 HE2 LYS 23 HE2 LYS 23 17.941 12.336 18.301 176 HE3 LYS 23 HE3 LYS 23 16.803 11.013 18.051 177 HZ1 LYS 23 HZ1 LYS 23 18.746 10.624 19.626 178 HZ2 LYS 23 HZ2 LYS 23 19.711 10.524 18.240 179 HZ3 LYS 23 HZ3 LYS 23 18.439 9.430 18.467 180 H THR 24 H THR 24 14.227 7.946 12.696 181 HA THR 24 HA THR 24 12.002 7.684 14.599 182 HB THR 24 HB THR 24 11.726 8.536 11.710 183 HG1 THR 24 HG1 THR 24 10.745 9.988 13.910 184 HG21 THR 24 HG21 THR 24 9.744 7.483 11.860 185 HG22 THR 24 HG22 THR 24 9.272 8.841 12.881 186 HG23 THR 24 HG23 THR 24 9.845 7.343 13.614 187 H ASP 25 H ASP 25 11.623 5.595 14.882 188 HA ASP 25 HA ASP 25 12.597 3.562 13.185 189 HB2 ASP 25 HB2 ASP 25 11.654 3.636 15.742 190 HB3 ASP 25 HB3 ASP 25 10.311 2.859 14.909 191 H GLY 26 H GLY 26 11.722 2.507 11.495 192 HA2 GLY 26 HA2 GLY 26 10.001 1.682 10.125 193 HA3 GLY 26 HA3 GLY 26 8.864 2.732 10.957 194 H TYR 27 H TYR 27 11.047 4.904 10.505 195 HA TYR 27 HA TYR 27 9.817 6.266 8.444 196 HB2 TYR 27 HB2 TYR 27 11.488 7.170 10.123 197 HB3 TYR 27 HB3 TYR 27 12.756 6.516 9.093 198 HD1 TYR 27 HD1 TYR 27 13.186 7.485 6.883 199 HD2 TYR 27 HD2 TYR 27 10.247 9.135 9.480 200 HE1 TYR 27 HE1 TYR 27 13.146 9.536 5.525 201 HE2 TYR 27 HE2 TYR 27 10.198 11.190 8.129 202 HH TYR 27 HH TYR 27 11.574 12.398 6.565 203 H PHE 28 H PHE 28 12.677 4.171 8.284 204 HA PHE 28 HA PHE 28 13.355 4.520 5.626 205 HB2 PHE 28 HB2 PHE 28 14.807 3.259 7.047 206 HB3 PHE 28 HB3 PHE 28 13.548 2.076 7.387 207 HD1 PHE 28 HD1 PHE 28 12.947 0.390 5.741 208 HD2 PHE 28 HD2 PHE 28 16.067 3.190 5.004 209 HE1 PHE 28 HE1 PHE 28 13.753 -1.003 3.880 210 HE2 PHE 28 HE2 PHE 28 16.877 1.803 3.141 211 HZ PHE 28 HZ PHE 28 15.721 -0.297 2.577 212 H TYR 29 H TYR 29 11.050 2.209 7.023 213 HA TYR 29 HA TYR 29 10.298 1.134 4.478 214 HB2 TYR 29 HB2 TYR 29 10.154 -0.058 6.722 215 HB3 TYR 29 HB3 TYR 29 8.726 0.919 7.046 216 HD1 TYR 29 HD1 TYR 29 6.660 0.556 5.796 217 HD2 TYR 29 HD2 TYR 29 10.098 -1.854 5.103 218 HE1 TYR 29 HE1 TYR 29 5.265 -1.079 4.599 219 HE2 TYR 29 HE2 TYR 29 8.713 -3.495 3.904 220 HH TYR 29 HH TYR 29 5.849 -3.991 4.119 221 H GLU 30 H GLU 30 9.348 3.850 6.360 222 HA GLU 30 HA GLU 30 6.728 4.156 5.249 223 HB2 GLU 30 HB2 GLU 30 7.249 5.122 7.415 224 HB3 GLU 30 HB3 GLU 30 8.518 6.108 6.704 225 HG2 GLU 30 HG2 GLU 30 6.550 7.439 7.133 226 HG3 GLU 30 HG3 GLU 30 6.846 7.321 5.399 227 H CYS 31 H CYS 31 9.797 5.908 4.766 228 HA CYS 31 HA CYS 31 8.878 7.515 2.647 229 HB2 CYS 31 HB2 CYS 31 11.303 7.868 2.167 230 HB3 CYS 31 HB3 CYS 31 10.871 8.133 3.853 231 H CYS 32 H CYS 32 10.048 4.247 2.765 232 HA CYS 32 HA CYS 32 10.785 3.911 0.076 233 HB2 CYS 32 HB2 CYS 32 10.017 2.105 2.313 234 HB3 CYS 32 HB3 CYS 32 9.972 1.437 0.684 235 H THR 33 H THR 33 7.708 4.223 1.570 236 HA THR 33 HA THR 33 6.418 3.694 -1.018 237 HB THR 33 HB THR 33 4.555 2.583 0.007 238 HG1 THR 33 HG1 THR 33 5.877 3.152 2.467 239 HG21 THR 33 HG21 THR 33 5.534 0.540 0.524 240 HG22 THR 33 HG22 THR 33 6.890 1.289 1.368 241 HG23 THR 33 HG23 THR 33 6.805 1.349 -0.392 242 H SER 34 H SER 34 7.251 6.109 0.642 243 HA SER 34 HA SER 34 4.657 7.482 0.477 244 HB2 SER 34 HB2 SER 34 5.165 7.046 2.853 245 HB3 SER 34 HB3 SER 34 6.706 7.884 2.672 246 HG SER 34 HG SER 34 4.139 9.031 2.268 247 H ASP 35 H ASP 35 4.981 8.664 -1.320 248 HA ASP 35 HA ASP 35 7.457 9.786 -2.095 249 HB2 ASP 35 HB2 ASP 35 5.325 9.287 -3.506 250 HB3 ASP 35 HB3 ASP 35 4.818 10.897 -3.001 251 H SER 36 H SER 36 4.879 10.901 -0.050 252 HA SER 36 HA SER 36 5.582 13.665 -0.094 253 HB2 SER 36 HB2 SER 36 4.216 13.558 2.162 254 HB3 SER 36 HB3 SER 36 3.398 13.371 0.611 255 HG SER 36 HG SER 36 2.885 11.758 2.253 256 H THR 37 H THR 37 6.161 11.034 2.228 257 HA THR 37 HA THR 37 7.576 12.466 4.139 258 HB THR 37 HB THR 37 7.986 9.586 3.309 259 HG1 THR 37 HG1 THR 37 6.399 10.735 5.383 260 HG21 THR 37 HG21 THR 37 8.676 9.507 5.836 261 HG22 THR 37 HG22 THR 37 9.034 11.215 5.584 262 HG23 THR 37 HG23 THR 37 9.849 9.991 4.611 263 H PHE 38 H PHE 38 8.573 11.330 1.009 264 HA PHE 38 HA PHE 38 11.376 11.478 1.420 265 HB2 PHE 38 HB2 PHE 38 9.950 10.387 -0.516 266 HB3 PHE 38 HB3 PHE 38 10.174 11.959 -1.275 267 HD1 PHE 38 HD1 PHE 38 11.857 8.931 -0.075 268 HD2 PHE 38 HD2 PHE 38 12.315 12.649 -2.095 269 HE1 PHE 38 HE1 PHE 38 14.083 8.229 -0.856 270 HE2 PHE 38 HE2 PHE 38 14.540 11.953 -2.880 271 HZ PHE 38 HZ PHE 38 15.427 9.740 -2.262 272 H LYS 39 H LYS 39 8.929 13.810 0.537 273 HA LYS 39 HA LYS 39 10.433 15.847 -0.557 274 HB2 LYS 39 HB2 LYS 39 8.063 16.019 1.309 275 HB3 LYS 39 HB3 LYS 39 8.717 17.392 0.425 276 HG2 LYS 39 HG2 LYS 39 7.999 16.587 -1.620 277 HG3 LYS 39 HG3 LYS 39 7.884 14.924 -1.039 278 HD2 LYS 39 HD2 LYS 39 5.663 15.509 -1.116 279 HD3 LYS 39 HD3 LYS 39 6.058 15.937 0.551 280 HE2 LYS 39 HE2 LYS 39 6.404 17.992 -1.577 281 HE3 LYS 39 HE3 LYS 39 4.772 17.610 -1.030 282 HZ1 LYS 39 HZ1 LYS 39 6.168 17.890 1.281 283 HZ2 LYS 39 HZ2 LYS 39 5.172 19.067 0.585 284 HZ3 LYS 39 HZ3 LYS 39 6.838 19.091 0.295 285 H LYS 40 H LYS 40 9.693 15.360 2.896 286 HA LYS 40 HA LYS 40 11.319 17.488 3.806 287 HB2 LYS 40 HB2 LYS 40 10.166 15.057 5.162 288 HB3 LYS 40 HB3 LYS 40 11.162 16.220 6.027 289 HG2 LYS 40 HG2 LYS 40 8.972 16.880 6.469 290 HG3 LYS 40 HG3 LYS 40 9.515 17.986 5.204 291 HD2 LYS 40 HD2 LYS 40 8.272 16.867 3.548 292 HD3 LYS 40 HD3 LYS 40 8.022 15.454 4.575 293 HE2 LYS 40 HE2 LYS 40 6.992 18.065 5.541 294 HE3 LYS 40 HE3 LYS 40 6.141 17.297 4.202 295 HZ1 LYS 40 HZ1 LYS 40 5.131 16.011 5.672 296 HZ2 LYS 40 HZ2 LYS 40 6.027 16.673 6.945 297 HZ3 LYS 40 HZ3 LYS 40 6.618 15.329 6.104 298 H CYS 41 H CYS 41 11.873 13.982 3.615 299 HA CYS 41 HA CYS 41 14.406 13.896 4.751 300 HB2 CYS 41 HB2 CYS 41 13.242 11.850 4.311 301 HB3 CYS 41 HB3 CYS 41 13.163 12.197 2.586 302 H GLN 42 H GLN 42 13.404 14.907 1.568 303 HA GLN 42 HA GLN 42 15.948 14.811 0.325 304 HB2 GLN 42 HB2 GLN 42 13.364 16.205 -0.282 305 HB3 GLN 42 HB3 GLN 42 14.808 16.584 -1.212 306 HG2 GLN 42 HG2 GLN 42 14.007 13.736 -0.879 307 HG3 GLN 42 HG3 GLN 42 13.128 14.754 -2.020 308 HE21 GLN 42 HE21 GLN 42 14.176 15.530 -3.843 309 HE22 GLN 42 HE22 GLN 42 15.680 14.881 -4.390 310 H ASP 43 H ASP 43 14.277 17.227 2.241 311 HA ASP 43 HA ASP 43 16.058 19.371 1.686 312 HB2 ASP 43 HB2 ASP 43 13.672 19.444 2.694 313 HB3 ASP 43 HB3 ASP 43 14.475 19.132 4.230 314 H LEU 44 H LEU 44 16.032 16.763 4.014 315 HA LEU 44 HA LEU 44 18.037 17.823 5.729 316 HB2 LEU 44 HB2 LEU 44 17.491 14.898 5.352 317 HB3 LEU 44 HB3 LEU 44 18.029 15.740 6.805 318 HG LEU 44 HG LEU 44 15.270 15.883 5.590 319 HD11 LEU 44 HD11 LEU 44 14.535 14.552 7.394 320 HD12 LEU 44 HD12 LEU 44 16.088 14.677 8.219 321 HD13 LEU 44 HD13 LEU 44 15.952 13.736 6.734 322 HD21 LEU 44 HD21 LEU 44 14.948 16.924 8.006 323 HD22 LEU 44 HD22 LEU 44 15.383 17.914 6.613 324 HD23 LEU 44 HD23 LEU 44 16.628 17.397 7.752 325 H LEU 45 H LEU 45 18.134 15.360 3.157 326 HA LEU 45 HA LEU 45 20.946 15.006 3.275 327 HB2 LEU 45 HB2 LEU 45 19.012 14.416 1.039 328 HB3 LEU 45 HB3 LEU 45 20.673 13.836 1.131 329 HG LEU 45 HG LEU 45 18.456 13.107 3.045 330 HD11 LEU 45 HD11 LEU 45 19.700 11.618 0.743 331 HD12 LEU 45 HD12 LEU 45 18.012 12.090 0.937 332 HD13 LEU 45 HD13 LEU 45 18.709 10.857 1.988 333 HD21 LEU 45 HD21 LEU 45 20.698 13.121 4.060 334 HD22 LEU 45 HD22 LEU 45 21.263 12.029 2.796 335 HD23 LEU 45 HD23 LEU 45 20.028 11.494 3.937 336 H HIS 46 H HIS 46 18.871 17.258 1.635 337 HA HIS 46 HA HIS 46 20.944 18.170 -0.169 338 HB2 HIS 46 HB2 HIS 46 18.566 18.160 -0.859 339 HB3 HIS 46 HB3 HIS 46 18.213 19.347 0.394 340 HD1 HIS 46 HD1 HIS 46 17.515 21.214 -1.177 341 HD2 HIS 46 HD2 HIS 46 21.313 19.733 -1.981 342 HE1 HIS 46 HE1 HIS 46 18.526 22.817 -2.829 Start of MODEL 14 1 H1 ALA 1 H1 ALA 1 -0.117 0.816 -0.424 2 HA ALA 1 HA ALA 1 2.360 0.768 0.508 3 HB1 ALA 1 HB1 ALA 1 0.623 -1.660 0.889 4 HB2 ALA 1 HB2 ALA 1 1.795 -0.973 2.014 5 HB3 ALA 1 HB3 ALA 1 0.299 -0.108 1.662 6 H ASP 2 H ASP 2 3.164 0.455 -1.951 7 HA ASP 2 HA ASP 2 4.087 -2.330 -2.208 8 HB2 ASP 2 HB2 ASP 2 2.726 -1.065 -4.081 9 HB3 ASP 2 HB3 ASP 2 4.300 -0.369 -4.456 10 H ASN 3 H ASN 3 6.205 -2.771 -2.090 11 HA ASN 3 HA ASN 3 8.020 -0.776 -1.199 12 HB2 ASN 3 HB2 ASN 3 8.136 -3.687 -1.766 13 HB3 ASN 3 HB3 ASN 3 9.666 -2.816 -1.806 14 HD21 ASN 3 HD21 ASN 3 10.486 -1.934 0.072 15 HD22 ASN 3 HD22 ASN 3 9.869 -2.339 1.634 16 H LYS 4 H LYS 4 8.790 0.756 -2.492 17 HA LYS 4 HA LYS 4 9.321 0.144 -5.305 18 HB2 LYS 4 HB2 LYS 4 9.483 2.852 -3.991 19 HB3 LYS 4 HB3 LYS 4 9.316 2.489 -5.704 20 HG2 LYS 4 HG2 LYS 4 7.229 1.959 -3.598 21 HG3 LYS 4 HG3 LYS 4 7.234 3.319 -4.723 22 HD2 LYS 4 HD2 LYS 4 7.233 0.435 -5.597 23 HD3 LYS 4 HD3 LYS 4 5.764 1.389 -5.381 24 HE2 LYS 4 HE2 LYS 4 6.869 3.073 -6.975 25 HE3 LYS 4 HE3 LYS 4 7.974 1.759 -7.377 26 HZ1 LYS 4 HZ1 LYS 4 5.017 1.663 -7.637 27 HZ2 LYS 4 HZ2 LYS 4 6.084 0.413 -8.037 28 HZ3 LYS 4 HZ3 LYS 4 6.110 1.860 -8.913 29 H CYS 5 H CYS 5 10.912 1.166 -2.348 30 HA CYS 5 HA CYS 5 13.424 1.789 -3.500 31 HB2 CYS 5 HB2 CYS 5 14.282 1.691 -1.212 32 HB3 CYS 5 HB3 CYS 5 12.757 2.570 -1.264 33 H GLU 6 H GLU 6 11.882 -1.182 -2.634 34 HA GLU 6 HA GLU 6 14.063 -2.858 -2.225 35 HB2 GLU 6 HB2 GLU 6 11.863 -3.680 -1.791 36 HB3 GLU 6 HB3 GLU 6 11.360 -3.392 -3.451 37 HG2 GLU 6 HG2 GLU 6 11.696 -5.746 -3.094 38 HG3 GLU 6 HG3 GLU 6 12.915 -5.132 -4.210 39 H ASN 7 H ASN 7 12.765 -1.519 -5.171 40 HA ASN 7 HA ASN 7 14.565 -3.168 -6.790 41 HB2 ASN 7 HB2 ASN 7 12.143 -1.511 -7.387 42 HB3 ASN 7 HB3 ASN 7 13.301 -1.836 -8.674 43 HD21 ASN 7 HD21 ASN 7 10.761 -2.720 -8.923 44 HD22 ASN 7 HD22 ASN 7 10.706 -4.440 -8.771 45 H SER 8 H SER 8 14.037 0.102 -5.709 46 HA SER 8 HA SER 8 16.139 1.130 -7.455 47 HB2 SER 8 HB2 SER 8 14.107 2.480 -7.222 48 HB3 SER 8 HB3 SER 8 14.345 2.559 -5.476 49 HG SER 8 HG SER 8 15.530 4.006 -7.472 50 H LEU 9 H LEU 9 18.169 0.961 -6.796 51 HA LEU 9 HA LEU 9 18.922 0.384 -4.129 52 HB2 LEU 9 HB2 LEU 9 21.151 0.438 -4.891 53 HB3 LEU 9 HB3 LEU 9 20.188 -0.209 -6.218 54 HG LEU 9 HG LEU 9 20.232 2.362 -6.950 55 HD11 LEU 9 HD11 LEU 9 22.326 2.086 -4.935 56 HD12 LEU 9 HD12 LEU 9 21.590 3.534 -5.619 57 HD13 LEU 9 HD13 LEU 9 22.900 2.722 -6.476 58 HD21 LEU 9 HD21 LEU 9 22.449 1.660 -8.173 59 HD22 LEU 9 HD22 LEU 9 20.917 0.871 -8.549 60 HD23 LEU 9 HD23 LEU 9 22.076 0.083 -7.477 61 H ARG 10 H ARG 10 18.784 3.352 -6.012 62 HA ARG 10 HA ARG 10 20.174 4.985 -4.158 63 HB2 ARG 10 HB2 ARG 10 18.494 5.416 -6.562 64 HB3 ARG 10 HB3 ARG 10 18.616 6.767 -5.443 65 HG2 ARG 10 HG2 ARG 10 21.134 6.459 -5.586 66 HG3 ARG 10 HG3 ARG 10 20.812 5.406 -6.965 67 HD2 ARG 10 HD2 ARG 10 19.923 7.148 -8.240 68 HD3 ARG 10 HD3 ARG 10 19.662 8.169 -6.826 69 HE ARG 10 HE ARG 10 22.095 7.889 -8.344 70 HH11 ARG 10 HH11 ARG 10 20.685 8.826 -5.302 71 HH12 ARG 10 HH12 ARG 10 22.002 9.863 -4.862 72 HH21 ARG 10 HH21 ARG 10 23.834 9.251 -7.776 73 HH22 ARG 10 HH22 ARG 10 23.792 10.105 -6.271 74 H ARG 11 H ARG 11 16.729 4.329 -4.691 75 HA ARG 11 HA ARG 11 15.727 6.119 -2.774 76 HB2 ARG 11 HB2 ARG 11 14.412 4.933 -4.572 77 HB3 ARG 11 HB3 ARG 11 14.474 3.490 -3.567 78 HG2 ARG 11 HG2 ARG 11 12.415 4.385 -3.043 79 HG3 ARG 11 HG3 ARG 11 13.439 5.003 -1.745 80 HD2 ARG 11 HD2 ARG 11 12.157 6.842 -2.466 81 HD3 ARG 11 HD3 ARG 11 13.754 7.072 -3.177 82 HE ARG 11 HE ARG 11 12.401 5.769 -5.119 83 HH11 ARG 11 HH11 ARG 11 11.721 8.616 -3.235 84 HH12 ARG 11 HH12 ARG 11 10.790 9.378 -4.482 85 HH21 ARG 11 HH21 ARG 11 11.178 6.762 -6.769 86 HH22 ARG 11 HH22 ARG 11 10.481 8.322 -6.491 87 H GLU 12 H GLU 12 16.884 2.809 -2.517 88 HA GLU 12 HA GLU 12 16.002 2.407 0.164 89 HB2 GLU 12 HB2 GLU 12 16.663 0.652 -1.630 90 HB3 GLU 12 HB3 GLU 12 18.308 0.937 -1.078 91 HG2 GLU 12 HG2 GLU 12 17.262 0.490 1.281 92 HG3 GLU 12 HG3 GLU 12 16.023 -0.337 0.339 93 H ILE 13 H ILE 13 19.186 3.119 -1.262 94 HA ILE 13 HA ILE 13 20.576 3.318 1.175 95 HB ILE 13 HB ILE 13 21.196 4.665 -1.456 96 HG12 ILE 13 HG12 ILE 13 22.482 2.169 -0.377 97 HG13 ILE 13 HG13 ILE 13 20.992 2.087 -1.311 98 HG21 ILE 13 HG21 ILE 13 23.565 4.159 -0.115 99 HG22 ILE 13 HG22 ILE 13 22.782 5.727 -0.310 100 HG23 ILE 13 HG23 ILE 13 22.481 4.765 1.137 101 HD11 ILE 13 HD11 ILE 13 22.177 3.309 -3.139 102 HD12 ILE 13 HD12 ILE 13 23.665 3.115 -2.212 103 HD13 ILE 13 HD13 ILE 13 22.797 1.695 -2.793 104 H ALA 14 H ALA 14 18.653 5.614 -0.630 105 HA ALA 14 HA ALA 14 19.520 7.946 0.747 106 HB1 ALA 14 HB1 ALA 14 17.279 8.851 -0.157 107 HB2 ALA 14 HB2 ALA 14 18.531 8.384 -1.308 108 HB3 ALA 14 HB3 ALA 14 17.172 7.304 -0.997 109 H CYS 15 H CYS 15 16.946 5.603 1.271 110 HA CYS 15 HA CYS 15 15.699 7.087 3.381 111 HB2 CYS 15 HB2 CYS 15 15.358 4.388 2.164 112 HB3 CYS 15 HB3 CYS 15 14.714 4.645 3.782 113 H GLY 16 H GLY 16 18.002 4.414 3.190 114 HA2 GLY 16 HA2 GLY 16 18.089 3.644 5.852 115 HA3 GLY 16 HA3 GLY 16 19.457 3.568 4.752 116 H GLN 17 H GLN 17 19.843 6.290 4.271 117 HA GLN 17 HA GLN 17 21.356 7.012 6.554 118 HB2 GLN 17 HB2 GLN 17 20.603 8.557 4.072 119 HB3 GLN 17 HB3 GLN 17 21.692 9.177 5.306 120 HG2 GLN 17 HG2 GLN 17 22.987 6.958 4.882 121 HG3 GLN 17 HG3 GLN 17 22.103 6.962 3.356 122 HE21 GLN 17 HE21 GLN 17 23.145 7.862 1.744 123 HE22 GLN 17 HE22 GLN 17 24.315 9.127 1.858 124 H CYS 18 H CYS 18 18.482 8.527 5.082 125 HA CYS 18 HA CYS 18 18.072 10.480 7.023 126 HB2 CYS 18 HB2 CYS 18 16.390 9.166 4.958 127 HB3 CYS 18 HB3 CYS 18 15.544 10.035 6.234 128 H ARG 19 H ARG 19 17.231 7.089 6.999 129 HA ARG 19 HA ARG 19 15.325 7.015 9.023 130 HB2 ARG 19 HB2 ARG 19 15.777 5.055 7.704 131 HB3 ARG 19 HB3 ARG 19 17.444 5.003 8.262 132 HG2 ARG 19 HG2 ARG 19 16.674 4.503 10.526 133 HG3 ARG 19 HG3 ARG 19 15.001 4.556 9.965 134 HD2 ARG 19 HD2 ARG 19 15.111 2.492 9.110 135 HD3 ARG 19 HD3 ARG 19 16.685 2.791 8.374 136 HE ARG 19 HE ARG 19 16.168 1.485 10.867 137 HH11 ARG 19 HH11 ARG 19 18.483 3.388 9.096 138 HH12 ARG 19 HH12 ARG 19 19.845 2.804 9.994 139 HH21 ARG 19 HH21 ARG 19 17.953 0.709 12.056 140 HH22 ARG 19 HH22 ARG 19 19.543 1.280 11.677 141 H ASP 20 H ASP 20 18.834 7.170 9.208 142 HA ASP 20 HA ASP 20 18.879 6.845 12.074 143 HB2 ASP 20 HB2 ASP 20 20.992 7.500 10.025 144 HB3 ASP 20 HB3 ASP 20 21.330 7.496 11.754 145 H LYS 21 H LYS 21 18.902 9.476 9.774 146 HA LYS 21 HA LYS 21 19.670 11.505 11.627 147 HB2 LYS 21 HB2 LYS 21 18.476 11.502 8.873 148 HB3 LYS 21 HB3 LYS 21 18.579 12.999 9.791 149 HG2 LYS 21 HG2 LYS 21 20.958 11.240 9.262 150 HG3 LYS 21 HG3 LYS 21 20.465 12.551 8.187 151 HD2 LYS 21 HD2 LYS 21 20.649 14.123 10.095 152 HD3 LYS 21 HD3 LYS 21 21.253 12.796 11.090 153 HE2 LYS 21 HE2 LYS 21 23.236 13.701 10.408 154 HE3 LYS 21 HE3 LYS 21 22.969 12.550 9.099 155 HZ1 LYS 21 HZ1 LYS 21 23.431 15.201 8.793 156 HZ2 LYS 21 HZ2 LYS 21 21.750 15.107 8.629 157 HZ3 LYS 21 HZ3 LYS 21 22.751 14.186 7.623 158 H VAL 22 H VAL 22 16.534 10.868 10.040 159 HA VAL 22 HA VAL 22 14.982 12.617 11.506 160 HB VAL 22 HB VAL 22 14.079 9.899 10.549 161 HG11 VAL 22 HG11 VAL 22 12.717 12.275 11.622 162 HG12 VAL 22 HG12 VAL 22 11.996 11.581 10.168 163 HG13 VAL 22 HG13 VAL 22 12.214 10.585 11.608 164 HG21 VAL 22 HG21 VAL 22 14.513 10.590 8.482 165 HG22 VAL 22 HG22 VAL 22 13.331 11.878 8.710 166 HG23 VAL 22 HG23 VAL 22 15.032 12.170 9.069 167 H LYS 23 H LYS 23 16.253 9.510 12.427 168 HA LYS 23 HA LYS 23 16.224 8.341 14.378 169 HB2 LYS 23 HB2 LYS 23 15.729 11.147 15.310 170 HB3 LYS 23 HB3 LYS 23 15.681 9.820 16.462 171 HG2 LYS 23 HG2 LYS 23 18.034 9.952 14.678 172 HG3 LYS 23 HG3 LYS 23 17.896 11.194 15.925 173 HD2 LYS 23 HD2 LYS 23 19.134 9.446 16.908 174 HD3 LYS 23 HD3 LYS 23 17.502 9.293 17.564 175 HE2 LYS 23 HE2 LYS 23 18.145 7.788 15.087 176 HE3 LYS 23 HE3 LYS 23 18.850 7.215 16.597 177 HZ1 LYS 23 HZ1 LYS 23 16.276 6.780 15.654 178 HZ2 LYS 23 HZ2 LYS 23 16.122 7.804 16.991 179 HZ3 LYS 23 HZ3 LYS 23 16.918 6.320 17.150 180 H THR 24 H THR 24 14.031 7.860 12.941 181 HA THR 24 HA THR 24 11.995 7.476 15.000 182 HB THR 24 HB THR 24 11.351 8.652 12.288 183 HG1 THR 24 HG1 THR 24 10.851 10.499 13.436 184 HG21 THR 24 HG21 THR 24 9.619 7.704 14.561 185 HG22 THR 24 HG22 THR 24 9.563 7.216 12.867 186 HG23 THR 24 HG23 THR 24 9.042 8.833 13.337 187 H ASP 25 H ASP 25 11.461 5.402 15.030 188 HA ASP 25 HA ASP 25 12.311 3.548 13.087 189 HB2 ASP 25 HB2 ASP 25 12.012 2.661 15.235 190 HB3 ASP 25 HB3 ASP 25 10.423 3.397 15.420 191 H GLY 26 H GLY 26 11.215 2.439 11.484 192 HA2 GLY 26 HA2 GLY 26 9.435 1.904 10.074 193 HA3 GLY 26 HA3 GLY 26 8.419 3.024 10.969 194 H TYR 27 H TYR 27 11.015 4.827 10.446 195 HA TYR 27 HA TYR 27 9.816 6.409 8.448 196 HB2 TYR 27 HB2 TYR 27 11.480 7.163 10.207 197 HB3 TYR 27 HB3 TYR 27 12.739 6.455 9.202 198 HD1 TYR 27 HD1 TYR 27 10.234 9.140 9.434 199 HD2 TYR 27 HD2 TYR 27 13.462 7.529 7.178 200 HE1 TYR 27 HE1 TYR 27 10.360 11.225 8.137 201 HE2 TYR 27 HE2 TYR 27 13.598 9.611 5.875 202 HH TYR 27 HH TYR 27 11.686 11.568 5.329 203 H PHE 28 H PHE 28 12.678 4.294 8.319 204 HA PHE 28 HA PHE 28 13.342 4.630 5.657 205 HB2 PHE 28 HB2 PHE 28 14.818 3.410 7.094 206 HB3 PHE 28 HB3 PHE 28 13.584 2.200 7.433 207 HD1 PHE 28 HD1 PHE 28 13.023 0.500 5.785 208 HD2 PHE 28 HD2 PHE 28 16.090 3.361 5.060 209 HE1 PHE 28 HE1 PHE 28 13.867 -0.879 3.930 210 HE2 PHE 28 HE2 PHE 28 16.937 1.987 3.203 211 HZ PHE 28 HZ PHE 28 15.827 -0.136 2.637 212 H TYR 29 H TYR 29 11.053 2.326 7.083 213 HA TYR 29 HA TYR 29 10.334 1.180 4.560 214 HB2 TYR 29 HB2 TYR 29 10.161 -0.083 6.672 215 HB3 TYR 29 HB3 TYR 29 8.912 1.027 7.227 216 HD1 TYR 29 HD1 TYR 29 9.691 -1.716 4.920 217 HD2 TYR 29 HD2 TYR 29 6.662 0.910 6.345 218 HE1 TYR 29 HE1 TYR 29 7.977 -3.126 3.858 219 HE2 TYR 29 HE2 TYR 29 4.940 -0.493 5.288 220 HH TYR 29 HH TYR 29 4.537 -2.256 4.000 221 H GLU 30 H GLU 30 9.326 3.922 6.385 222 HA GLU 30 HA GLU 30 6.728 4.185 5.212 223 HB2 GLU 30 HB2 GLU 30 7.246 5.172 7.393 224 HB3 GLU 30 HB3 GLU 30 8.447 6.217 6.646 225 HG2 GLU 30 HG2 GLU 30 6.618 7.605 6.896 226 HG3 GLU 30 HG3 GLU 30 6.499 7.087 5.216 227 H CYS 31 H CYS 31 9.786 5.968 4.781 228 HA CYS 31 HA CYS 31 8.904 7.549 2.631 229 HB2 CYS 31 HB2 CYS 31 11.339 7.899 2.188 230 HB3 CYS 31 HB3 CYS 31 10.875 8.184 3.862 231 H CYS 32 H CYS 32 10.083 4.285 2.793 232 HA CYS 32 HA CYS 32 10.858 3.936 0.114 233 HB2 CYS 32 HB2 CYS 32 10.098 2.147 2.363 234 HB3 CYS 32 HB3 CYS 32 10.047 1.459 0.743 235 H THR 33 H THR 33 7.759 4.200 1.584 236 HA THR 33 HA THR 33 6.502 3.642 -1.016 237 HB THR 33 HB THR 33 4.661 2.500 -0.023 238 HG1 THR 33 HG1 THR 33 4.156 3.143 1.930 239 HG21 THR 33 HG21 THR 33 7.166 1.450 1.299 240 HG22 THR 33 HG22 THR 33 6.710 1.154 -0.379 241 HG23 THR 33 HG23 THR 33 5.705 0.534 0.931 242 H SER 34 H SER 34 7.300 6.087 0.619 243 HA SER 34 HA SER 34 4.703 7.443 0.388 244 HB2 SER 34 HB2 SER 34 6.679 7.749 2.661 245 HB3 SER 34 HB3 SER 34 5.292 8.806 2.398 246 HG SER 34 HG SER 34 3.965 7.256 3.031 247 H ASP 35 H ASP 35 5.034 8.663 -1.370 248 HA ASP 35 HA ASP 35 7.526 9.761 -2.132 249 HB2 ASP 35 HB2 ASP 35 5.588 9.303 -3.668 250 HB3 ASP 35 HB3 ASP 35 4.789 10.718 -2.987 251 H SER 36 H SER 36 4.869 10.963 -0.196 252 HA SER 36 HA SER 36 5.663 13.687 -0.170 253 HB2 SER 36 HB2 SER 36 3.380 12.939 0.423 254 HB3 SER 36 HB3 SER 36 4.022 12.170 1.874 255 HG SER 36 HG SER 36 3.508 14.822 1.363 256 H THR 37 H THR 37 6.052 11.084 2.232 257 HA THR 37 HA THR 37 7.516 12.498 4.119 258 HB THR 37 HB THR 37 7.768 9.567 3.415 259 HG1 THR 37 HG1 THR 37 6.306 10.632 5.586 260 HG21 THR 37 HG21 THR 37 9.117 11.230 5.381 261 HG22 THR 37 HG22 THR 37 9.453 9.570 4.887 262 HG23 THR 37 HG23 THR 37 8.239 9.894 6.125 263 H PHE 38 H PHE 38 8.493 11.230 1.045 264 HA PHE 38 HA PHE 38 11.291 11.175 1.511 265 HB2 PHE 38 HB2 PHE 38 9.946 10.072 -0.396 266 HB3 PHE 38 HB3 PHE 38 10.039 11.644 -1.185 267 HD1 PHE 38 HD1 PHE 38 12.256 9.143 0.469 268 HD2 PHE 38 HD2 PHE 38 11.795 12.047 -2.608 269 HE1 PHE 38 HE1 PHE 38 14.483 8.565 -0.405 270 HE2 PHE 38 HE2 PHE 38 14.020 11.473 -3.488 271 HZ PHE 38 HZ PHE 38 15.367 9.730 -2.387 272 H LYS 39 H LYS 39 9.040 13.665 0.543 273 HA LYS 39 HA LYS 39 10.736 15.563 -0.541 274 HB2 LYS 39 HB2 LYS 39 8.280 15.903 1.182 275 HB3 LYS 39 HB3 LYS 39 9.088 17.246 0.384 276 HG2 LYS 39 HG2 LYS 39 8.706 16.111 -1.790 277 HG3 LYS 39 HG3 LYS 39 7.770 14.883 -0.935 278 HD2 LYS 39 HD2 LYS 39 6.212 16.450 -1.805 279 HD3 LYS 39 HD3 LYS 39 6.319 16.752 -0.069 280 HE2 LYS 39 HE2 LYS 39 7.894 18.592 -0.513 281 HE3 LYS 39 HE3 LYS 39 7.720 18.305 -2.243 282 HZ1 LYS 39 HZ1 LYS 39 5.840 19.458 -2.285 283 HZ2 LYS 39 HZ2 LYS 39 6.184 19.971 -0.710 284 HZ3 LYS 39 HZ3 LYS 39 5.193 18.623 -0.962 285 H LYS 40 H LYS 40 9.791 15.233 2.881 286 HA LYS 40 HA LYS 40 11.418 17.268 3.887 287 HB2 LYS 40 HB2 LYS 40 10.193 14.806 5.073 288 HB3 LYS 40 HB3 LYS 40 11.323 15.757 6.029 289 HG2 LYS 40 HG2 LYS 40 9.261 16.612 6.635 290 HG3 LYS 40 HG3 LYS 40 9.825 17.757 5.415 291 HD2 LYS 40 HD2 LYS 40 8.499 16.502 3.720 292 HD3 LYS 40 HD3 LYS 40 7.849 15.510 5.028 293 HE2 LYS 40 HE2 LYS 40 7.097 17.688 6.098 294 HE3 LYS 40 HE3 LYS 40 7.474 18.457 4.557 295 HZ1 LYS 40 HZ1 LYS 40 5.107 17.307 5.209 296 HZ2 LYS 40 HZ2 LYS 40 5.851 16.106 4.279 297 HZ3 LYS 40 HZ3 LYS 40 5.627 17.654 3.637 298 H CYS 41 H CYS 41 12.061 13.768 3.706 299 HA CYS 41 HA CYS 41 14.617 13.774 4.787 300 HB2 CYS 41 HB2 CYS 41 13.510 11.687 4.417 301 HB3 CYS 41 HB3 CYS 41 13.370 11.997 2.689 302 H GLN 42 H GLN 42 13.581 14.355 1.459 303 HA GLN 42 HA GLN 42 16.073 14.397 0.220 304 HB2 GLN 42 HB2 GLN 42 13.442 15.695 -0.361 305 HB3 GLN 42 HB3 GLN 42 14.850 16.149 -1.312 306 HG2 GLN 42 HG2 GLN 42 15.156 13.642 -1.712 307 HG3 GLN 42 HG3 GLN 42 13.506 13.481 -1.112 308 HE21 GLN 42 HE21 GLN 42 11.812 14.173 -2.357 309 HE22 GLN 42 HE22 GLN 42 11.986 14.663 -4.004 310 H ASP 43 H ASP 43 14.395 16.887 2.050 311 HA ASP 43 HA ASP 43 16.203 18.991 1.409 312 HB2 ASP 43 HB2 ASP 43 13.809 19.188 2.315 313 HB3 ASP 43 HB3 ASP 43 14.511 18.867 3.899 314 H LEU 44 H LEU 44 15.922 16.730 4.118 315 HA LEU 44 HA LEU 44 17.872 17.771 5.792 316 HB2 LEU 44 HB2 LEU 44 17.324 14.844 5.334 317 HB3 LEU 44 HB3 LEU 44 18.028 15.577 6.774 318 HG LEU 44 HG LEU 44 15.179 15.820 5.815 319 HD11 LEU 44 HD11 LEU 44 16.526 13.986 7.530 320 HD12 LEU 44 HD12 LEU 44 14.818 14.051 7.097 321 HD13 LEU 44 HD13 LEU 44 15.409 14.955 8.491 322 HD21 LEU 44 HD21 LEU 44 16.665 17.255 7.997 323 HD22 LEU 44 HD22 LEU 44 14.913 17.054 8.024 324 HD23 LEU 44 HD23 LEU 44 15.680 17.938 6.704 325 H LEU 45 H LEU 45 18.259 15.291 3.262 326 HA LEU 45 HA LEU 45 21.091 15.160 3.545 327 HB2 LEU 45 HB2 LEU 45 19.399 14.305 1.203 328 HB3 LEU 45 HB3 LEU 45 21.045 13.786 1.557 329 HG LEU 45 HG LEU 45 18.751 13.200 3.410 330 HD11 LEU 45 HD11 LEU 45 19.522 11.875 0.870 331 HD12 LEU 45 HD12 LEU 45 17.938 12.046 1.625 332 HD13 LEU 45 HD13 LEU 45 19.082 10.851 2.237 333 HD21 LEU 45 HD21 LEU 45 21.381 13.004 3.862 334 HD22 LEU 45 HD22 LEU 45 21.105 11.438 3.099 335 HD23 LEU 45 HD23 LEU 45 20.202 11.886 4.547 336 H HIS 46 H HIS 46 18.917 17.161 1.741 337 HA HIS 46 HA HIS 46 20.927 18.108 -0.103 338 HB2 HIS 46 HB2 HIS 46 18.566 17.985 -0.781 339 HB3 HIS 46 HB3 HIS 46 18.145 19.155 0.466 340 HD1 HIS 46 HD1 HIS 46 19.108 21.617 0.110 341 HD2 HIS 46 HD2 HIS 46 19.411 19.065 -3.154 342 HE1 HIS 46 HE1 HIS 46 19.555 23.105 -1.867 Start of MODEL 15 1 H1 ALA 1 H1 ALA 1 0.929 -1.014 1.135 2 HA ALA 1 HA ALA 1 1.361 0.149 -1.470 3 HB1 ALA 1 HB1 ALA 1 1.475 1.403 0.724 4 HB2 ALA 1 HB2 ALA 1 3.027 0.609 0.990 5 HB3 ALA 1 HB3 ALA 1 2.808 1.675 -0.398 6 H ASP 2 H ASP 2 3.257 0.039 -2.693 7 HA ASP 2 HA ASP 2 4.740 -2.448 -2.354 8 HB2 ASP 2 HB2 ASP 2 4.425 -0.497 -4.623 9 HB3 ASP 2 HB3 ASP 2 5.688 -1.725 -4.646 10 H ASN 3 H ASN 3 7.017 -2.554 -2.352 11 HA ASN 3 HA ASN 3 8.268 -0.397 -0.927 12 HB2 ASN 3 HB2 ASN 3 9.004 -3.170 -1.708 13 HB3 ASN 3 HB3 ASN 3 10.326 -2.047 -1.404 14 HD21 ASN 3 HD21 ASN 3 10.647 -3.748 0.303 15 HD22 ASN 3 HD22 ASN 3 9.886 -3.472 1.830 16 H LYS 4 H LYS 4 8.481 1.373 -2.238 17 HA LYS 4 HA LYS 4 9.289 1.360 -4.920 18 HB2 LYS 4 HB2 LYS 4 9.705 3.552 -2.879 19 HB3 LYS 4 HB3 LYS 4 9.725 3.745 -4.627 20 HG2 LYS 4 HG2 LYS 4 7.295 2.609 -3.338 21 HG3 LYS 4 HG3 LYS 4 7.598 4.344 -3.223 22 HD2 LYS 4 HD2 LYS 4 7.588 2.818 -5.822 23 HD3 LYS 4 HD3 LYS 4 6.170 3.637 -5.164 24 HE2 LYS 4 HE2 LYS 4 6.877 5.452 -6.250 25 HE3 LYS 4 HE3 LYS 4 8.150 5.559 -5.035 26 HZ1 LYS 4 HZ1 LYS 4 8.639 5.426 -7.630 27 HZ2 LYS 4 HZ2 LYS 4 8.646 3.772 -7.278 28 HZ3 LYS 4 HZ3 LYS 4 9.705 4.813 -6.468 29 H CYS 5 H CYS 5 11.100 1.072 -1.987 30 HA CYS 5 HA CYS 5 13.636 1.787 -3.134 31 HB2 CYS 5 HB2 CYS 5 12.867 0.450 -0.536 32 HB3 CYS 5 HB3 CYS 5 14.534 0.797 -0.985 33 H GLU 6 H GLU 6 11.778 -1.134 -2.716 34 HA GLU 6 HA GLU 6 13.783 -3.051 -3.027 35 HB2 GLU 6 HB2 GLU 6 11.602 -3.749 -2.348 36 HB3 GLU 6 HB3 GLU 6 10.867 -3.078 -3.797 37 HG2 GLU 6 HG2 GLU 6 10.965 -5.475 -3.963 38 HG3 GLU 6 HG3 GLU 6 12.046 -4.750 -5.152 39 H ASN 7 H ASN 7 12.182 -1.016 -5.362 40 HA ASN 7 HA ASN 7 13.454 -2.442 -7.580 41 HB2 ASN 7 HB2 ASN 7 11.992 -1.242 -9.040 42 HB3 ASN 7 HB3 ASN 7 11.016 -1.788 -7.680 43 HD21 ASN 7 HD21 ASN 7 12.615 0.962 -9.132 44 HD22 ASN 7 HD22 ASN 7 11.688 2.173 -8.320 45 H SER 8 H SER 8 13.649 0.484 -5.738 46 HA SER 8 HA SER 8 15.712 1.512 -7.573 47 HB2 SER 8 HB2 SER 8 13.838 2.931 -5.684 48 HB3 SER 8 HB3 SER 8 15.279 3.715 -6.331 49 HG SER 8 HG SER 8 14.070 4.139 -7.989 50 H LEU 9 H LEU 9 17.684 1.026 -6.885 51 HA LEU 9 HA LEU 9 18.303 0.327 -4.209 52 HB2 LEU 9 HB2 LEU 9 20.516 0.039 -4.938 53 HB3 LEU 9 HB3 LEU 9 19.500 -0.419 -6.303 54 HG LEU 9 HG LEU 9 19.955 2.118 -6.981 55 HD11 LEU 9 HD11 LEU 9 22.210 1.350 -5.160 56 HD12 LEU 9 HD12 LEU 9 21.287 2.851 -5.213 57 HD13 LEU 9 HD13 LEU 9 22.444 2.483 -6.492 58 HD21 LEU 9 HD21 LEU 9 22.117 0.101 -7.471 59 HD22 LEU 9 HD22 LEU 9 21.453 1.310 -8.570 60 HD23 LEU 9 HD23 LEU 9 20.501 -0.113 -8.143 61 H ARG 10 H ARG 10 18.596 3.291 -6.075 62 HA ARG 10 HA ARG 10 20.193 4.712 -4.219 63 HB2 ARG 10 HB2 ARG 10 18.546 5.394 -6.593 64 HB3 ARG 10 HB3 ARG 10 18.899 6.702 -5.472 65 HG2 ARG 10 HG2 ARG 10 21.256 6.393 -5.754 66 HG3 ARG 10 HG3 ARG 10 20.994 4.937 -6.717 67 HD2 ARG 10 HD2 ARG 10 19.837 7.570 -7.558 68 HD3 ARG 10 HD3 ARG 10 21.512 7.160 -7.926 69 HE ARG 10 HE ARG 10 19.666 5.116 -8.711 70 HH11 ARG 10 HH11 ARG 10 21.110 8.143 -9.645 71 HH12 ARG 10 HH12 ARG 10 20.887 7.876 -11.342 72 HH21 ARG 10 HH21 ARG 10 19.366 4.753 -10.943 73 HH22 ARG 10 HH22 ARG 10 19.893 5.948 -12.079 74 H ARG 11 H ARG 11 16.739 4.205 -4.539 75 HA ARG 11 HA ARG 11 15.893 6.217 -2.746 76 HB2 ARG 11 HB2 ARG 11 14.501 4.849 -4.427 77 HB3 ARG 11 HB3 ARG 11 14.438 3.618 -3.173 78 HG2 ARG 11 HG2 ARG 11 12.471 4.800 -2.868 79 HG3 ARG 11 HG3 ARG 11 13.553 5.499 -1.662 80 HD2 ARG 11 HD2 ARG 11 12.666 7.399 -2.596 81 HD3 ARG 11 HD3 ARG 11 14.108 7.186 -3.587 82 HE ARG 11 HE ARG 11 11.964 5.838 -4.795 83 HH11 ARG 11 HH11 ARG 11 13.050 9.074 -4.112 84 HH12 ARG 11 HH12 ARG 11 12.246 9.772 -5.479 85 HH21 ARG 11 HH21 ARG 11 10.901 6.745 -6.598 86 HH22 ARG 11 HH22 ARG 11 11.023 8.447 -6.891 87 H GLU 12 H GLU 12 16.969 2.908 -2.296 88 HA GLU 12 HA GLU 12 16.156 2.682 0.421 89 HB2 GLU 12 HB2 GLU 12 16.522 0.667 -0.807 90 HB3 GLU 12 HB3 GLU 12 18.153 1.156 -1.246 91 HG2 GLU 12 HG2 GLU 12 18.999 0.700 0.856 92 HG3 GLU 12 HG3 GLU 12 17.417 0.800 1.626 93 H ILE 13 H ILE 13 19.325 3.272 -1.094 94 HA ILE 13 HA ILE 13 20.819 3.578 1.229 95 HB ILE 13 HB ILE 13 21.209 5.019 -1.398 96 HG12 ILE 13 HG12 ILE 13 22.589 2.509 -0.453 97 HG13 ILE 13 HG13 ILE 13 21.106 2.463 -1.401 98 HG21 ILE 13 HG21 ILE 13 22.632 5.139 1.105 99 HG22 ILE 13 HG22 ILE 13 23.672 4.535 -0.184 100 HG23 ILE 13 HG23 ILE 13 22.859 6.090 -0.363 101 HD11 ILE 13 HD11 ILE 13 22.701 2.240 -3.027 102 HD12 ILE 13 HD12 ILE 13 22.453 3.987 -3.034 103 HD13 ILE 13 HD13 ILE 13 23.847 3.297 -2.202 104 H ALA 14 H ALA 14 18.772 5.878 -0.465 105 HA ALA 14 HA ALA 14 19.596 8.173 0.996 106 HB1 ALA 14 HB1 ALA 14 17.194 8.931 0.159 107 HB2 ALA 14 HB2 ALA 14 18.578 8.826 -0.930 108 HB3 ALA 14 HB3 ALA 14 17.394 7.520 -0.880 109 H CYS 15 H CYS 15 16.801 5.992 1.285 110 HA CYS 15 HA CYS 15 15.642 7.295 3.505 111 HB2 CYS 15 HB2 CYS 15 15.319 4.647 2.179 112 HB3 CYS 15 HB3 CYS 15 14.673 4.829 3.806 113 H GLY 16 H GLY 16 17.976 4.660 3.228 114 HA2 GLY 16 HA2 GLY 16 18.048 3.763 5.845 115 HA3 GLY 16 HA3 GLY 16 19.436 3.779 4.767 116 H GLN 17 H GLN 17 19.761 6.530 4.436 117 HA GLN 17 HA GLN 17 21.229 7.170 6.767 118 HB2 GLN 17 HB2 GLN 17 20.432 8.844 4.384 119 HB3 GLN 17 HB3 GLN 17 21.507 9.410 5.655 120 HG2 GLN 17 HG2 GLN 17 23.045 7.555 5.137 121 HG3 GLN 17 HG3 GLN 17 21.985 7.080 3.812 122 HE21 GLN 17 HE21 GLN 17 23.514 7.418 2.234 123 HE22 GLN 17 HE22 GLN 17 24.061 8.993 1.779 124 H CYS 18 H CYS 18 18.315 8.681 5.371 125 HA CYS 18 HA CYS 18 17.834 10.496 7.427 126 HB2 CYS 18 HB2 CYS 18 16.206 9.264 5.271 127 HB3 CYS 18 HB3 CYS 18 15.325 10.025 6.593 128 H ARG 19 H ARG 19 17.096 7.089 7.184 129 HA ARG 19 HA ARG 19 15.191 6.853 9.208 130 HB2 ARG 19 HB2 ARG 19 15.621 4.994 7.757 131 HB3 ARG 19 HB3 ARG 19 17.307 4.926 8.252 132 HG2 ARG 19 HG2 ARG 19 16.596 4.280 10.515 133 HG3 ARG 19 HG3 ARG 19 14.918 4.292 9.970 134 HD2 ARG 19 HD2 ARG 19 15.133 2.347 8.835 135 HD3 ARG 19 HD3 ARG 19 16.795 2.688 8.356 136 HE ARG 19 HE ARG 19 17.516 1.522 10.183 137 HH11 ARG 19 HH11 ARG 19 14.163 2.351 10.624 138 HH12 ARG 19 HH12 ARG 19 13.986 1.412 12.069 139 HH21 ARG 19 HH21 ARG 19 17.295 0.282 12.084 140 HH22 ARG 19 HH22 ARG 19 15.768 0.236 12.899 141 H ASP 20 H ASP 20 18.702 7.016 9.364 142 HA ASP 20 HA ASP 20 18.772 6.491 12.202 143 HB2 ASP 20 HB2 ASP 20 20.599 5.908 10.486 144 HB3 ASP 20 HB3 ASP 20 21.043 7.611 10.572 145 H LYS 21 H LYS 21 19.579 9.288 10.142 146 HA LYS 21 HA LYS 21 20.069 11.128 12.159 147 HB2 LYS 21 HB2 LYS 21 19.112 11.377 9.331 148 HB3 LYS 21 HB3 LYS 21 19.175 12.805 10.355 149 HG2 LYS 21 HG2 LYS 21 21.563 11.029 10.056 150 HG3 LYS 21 HG3 LYS 21 21.189 12.266 8.854 151 HD2 LYS 21 HD2 LYS 21 21.122 13.929 10.736 152 HD3 LYS 21 HD3 LYS 21 21.751 12.659 11.789 153 HE2 LYS 21 HE2 LYS 21 23.737 12.465 10.412 154 HE3 LYS 21 HE3 LYS 21 23.098 13.655 9.280 155 HZ1 LYS 21 HZ1 LYS 21 23.189 15.322 11.006 156 HZ2 LYS 21 HZ2 LYS 21 24.714 14.618 10.813 157 HZ3 LYS 21 HZ3 LYS 21 23.744 14.186 12.130 158 H VAL 22 H VAL 22 17.016 10.717 10.354 159 HA VAL 22 HA VAL 22 15.474 12.481 11.852 160 HB VAL 22 HB VAL 22 14.566 9.953 10.468 161 HG11 VAL 22 HG11 VAL 22 13.133 12.051 11.935 162 HG12 VAL 22 HG12 VAL 22 12.478 11.687 10.337 163 HG13 VAL 22 HG13 VAL 22 12.643 10.405 11.537 164 HG21 VAL 22 HG21 VAL 22 15.811 11.728 9.122 165 HG22 VAL 22 HG22 VAL 22 14.224 11.235 8.531 166 HG23 VAL 22 HG23 VAL 22 14.406 12.757 9.403 167 H LYS 23 H LYS 23 16.579 9.295 12.608 168 HA LYS 23 HA LYS 23 16.261 7.906 14.386 169 HB2 LYS 23 HB2 LYS 23 15.900 10.629 15.615 170 HB3 LYS 23 HB3 LYS 23 15.808 9.167 16.588 171 HG2 LYS 23 HG2 LYS 23 18.111 8.626 15.503 172 HG3 LYS 23 HG3 LYS 23 18.151 10.361 15.182 173 HD2 LYS 23 HD2 LYS 23 17.909 10.850 17.529 174 HD3 LYS 23 HD3 LYS 23 17.683 9.139 17.901 175 HE2 LYS 23 HE2 LYS 23 20.178 10.245 16.627 176 HE3 LYS 23 HE3 LYS 23 19.979 10.070 18.370 177 HZ1 LYS 23 HZ1 LYS 23 19.615 7.793 16.516 178 HZ2 LYS 23 HZ2 LYS 23 19.864 7.753 18.188 179 HZ3 LYS 23 HZ3 LYS 23 21.130 8.193 17.155 180 H THR 24 H THR 24 14.143 7.693 12.841 181 HA THR 24 HA THR 24 11.904 7.558 14.738 182 HB THR 24 HB THR 24 11.687 8.499 11.872 183 HG1 THR 24 HG1 THR 24 10.726 10.355 13.151 184 HG21 THR 24 HG21 THR 24 9.570 7.942 13.951 185 HG22 THR 24 HG22 THR 24 9.771 7.146 12.390 186 HG23 THR 24 HG23 THR 24 9.281 8.838 12.460 187 H ASP 25 H ASP 25 11.377 5.495 14.972 188 HA ASP 25 HA ASP 25 12.204 3.435 13.239 189 HB2 ASP 25 HB2 ASP 25 11.300 3.489 15.781 190 HB3 ASP 25 HB3 ASP 25 9.845 2.931 14.959 191 H GLY 26 H GLY 26 11.246 2.431 11.551 192 HA2 GLY 26 HA2 GLY 26 9.528 1.803 10.099 193 HA3 GLY 26 HA3 GLY 26 8.430 2.853 10.982 194 H TYR 27 H TYR 27 10.912 4.820 10.544 195 HA TYR 27 HA TYR 27 9.682 6.385 8.577 196 HB2 TYR 27 HB2 TYR 27 11.339 7.172 10.303 197 HB3 TYR 27 HB3 TYR 27 12.611 6.460 9.316 198 HD1 TYR 27 HD1 TYR 27 10.100 9.141 9.507 199 HD2 TYR 27 HD2 TYR 27 13.340 7.512 7.280 200 HE1 TYR 27 HE1 TYR 27 10.231 11.215 8.192 201 HE2 TYR 27 HE2 TYR 27 13.480 9.583 5.960 202 HH TYR 27 HH TYR 27 11.281 12.307 6.574 203 H PHE 28 H PHE 28 12.525 4.260 8.356 204 HA PHE 28 HA PHE 28 13.187 4.679 5.705 205 HB2 PHE 28 HB2 PHE 28 14.640 3.381 7.103 206 HB3 PHE 28 HB3 PHE 28 13.386 2.177 7.384 207 HD1 PHE 28 HD1 PHE 28 15.862 3.448 5.016 208 HD2 PHE 28 HD2 PHE 28 12.864 0.510 5.720 209 HE1 PHE 28 HE1 PHE 28 16.697 2.142 3.104 210 HE2 PHE 28 HE2 PHE 28 13.694 -0.800 3.811 211 HZ PHE 28 HZ PHE 28 15.613 0.015 2.500 212 H TYR 29 H TYR 29 10.860 2.369 7.058 213 HA TYR 29 HA TYR 29 10.113 1.322 4.501 214 HB2 TYR 29 HB2 TYR 29 9.918 0.231 6.865 215 HB3 TYR 29 HB3 TYR 29 8.386 1.095 6.944 216 HD1 TYR 29 HD1 TYR 29 6.580 0.557 5.336 217 HD2 TYR 29 HD2 TYR 29 10.178 -1.708 5.493 218 HE1 TYR 29 HE1 TYR 29 5.490 -1.252 4.075 219 HE2 TYR 29 HE2 TYR 29 9.099 -3.522 4.231 220 HH TYR 29 HH TYR 29 7.245 -3.879 2.741 221 H GLU 30 H GLU 30 9.126 3.998 6.452 222 HA GLU 30 HA GLU 30 6.546 4.358 5.282 223 HB2 GLU 30 HB2 GLU 30 7.218 5.257 7.513 224 HB3 GLU 30 HB3 GLU 30 8.268 6.404 6.692 225 HG2 GLU 30 HG2 GLU 30 6.415 7.688 7.045 226 HG3 GLU 30 HG3 GLU 30 6.078 7.061 5.433 227 H CYS 31 H CYS 31 9.716 5.885 4.786 228 HA CYS 31 HA CYS 31 8.797 7.575 2.673 229 HB2 CYS 31 HB2 CYS 31 11.207 8.047 2.325 230 HB3 CYS 31 HB3 CYS 31 10.713 8.240 4.004 231 H CYS 32 H CYS 32 10.077 4.353 2.880 232 HA CYS 32 HA CYS 32 10.791 4.116 0.120 233 HB2 CYS 32 HB2 CYS 32 10.540 2.237 2.431 234 HB3 CYS 32 HB3 CYS 32 10.599 1.570 0.803 235 H THR 33 H THR 33 7.873 3.789 1.938 236 HA THR 33 HA THR 33 6.520 2.479 -0.313 237 HB THR 33 HB THR 33 4.597 2.250 1.278 238 HG1 THR 33 HG1 THR 33 4.908 2.774 3.417 239 HG21 THR 33 HG21 THR 33 5.575 0.233 1.372 240 HG22 THR 33 HG22 THR 33 6.237 0.770 2.916 241 HG23 THR 33 HG23 THR 33 7.194 0.926 1.444 242 H SER 34 H SER 34 6.797 5.487 1.362 243 HA SER 34 HA SER 34 4.626 6.595 -0.297 244 HB2 SER 34 HB2 SER 34 4.414 6.544 2.324 245 HB3 SER 34 HB3 SER 34 5.497 7.933 2.240 246 HG SER 34 HG SER 34 2.886 7.893 1.863 247 H ASP 35 H ASP 35 5.358 7.866 -1.851 248 HA ASP 35 HA ASP 35 8.030 8.778 -2.003 249 HB2 ASP 35 HB2 ASP 35 7.359 9.910 -4.027 250 HB3 ASP 35 HB3 ASP 35 6.561 8.340 -3.972 251 H SER 36 H SER 36 5.027 10.297 -0.977 252 HA SER 36 HA SER 36 5.836 12.955 -0.888 253 HB2 SER 36 HB2 SER 36 4.100 11.906 1.305 254 HB3 SER 36 HB3 SER 36 3.914 13.358 0.323 255 HG SER 36 HG SER 36 2.568 11.250 -0.018 256 H THR 37 H THR 37 6.001 10.508 1.694 257 HA THR 37 HA THR 37 7.169 12.072 3.667 258 HB THR 37 HB THR 37 7.630 9.126 3.154 259 HG1 THR 37 HG1 THR 37 5.409 9.789 3.466 260 HG21 THR 37 HG21 THR 37 9.185 9.430 4.768 261 HG22 THR 37 HG22 THR 37 7.781 9.440 5.836 262 HG23 THR 37 HG23 THR 37 8.489 10.962 5.296 263 H PHE 38 H PHE 38 8.564 10.707 0.803 264 HA PHE 38 HA PHE 38 11.285 10.815 1.614 265 HB2 PHE 38 HB2 PHE 38 10.251 9.521 -0.359 266 HB3 PHE 38 HB3 PHE 38 10.348 11.044 -1.238 267 HD1 PHE 38 HD1 PHE 38 12.496 8.808 0.835 268 HD2 PHE 38 HD2 PHE 38 12.229 11.460 -2.483 269 HE1 PHE 38 HE1 PHE 38 14.839 8.322 0.263 270 HE2 PHE 38 HE2 PHE 38 14.572 10.978 -3.061 271 HZ PHE 38 HZ PHE 38 15.880 9.408 -1.687 272 H LYS 39 H LYS 39 9.064 13.118 0.212 273 HA LYS 39 HA LYS 39 10.776 15.033 -0.797 274 HB2 LYS 39 HB2 LYS 39 8.152 15.371 0.659 275 HB3 LYS 39 HB3 LYS 39 8.976 16.685 -0.169 276 HG2 LYS 39 HG2 LYS 39 8.906 15.106 -2.221 277 HG3 LYS 39 HG3 LYS 39 7.643 14.271 -1.315 278 HD2 LYS 39 HD2 LYS 39 7.542 17.240 -1.724 279 HD3 LYS 39 HD3 LYS 39 6.960 16.132 -2.969 280 HE2 LYS 39 HE2 LYS 39 5.195 15.415 -1.697 281 HE3 LYS 39 HE3 LYS 39 6.023 15.733 -0.174 282 HZ1 LYS 39 HZ1 LYS 39 5.791 18.185 -0.895 283 HZ2 LYS 39 HZ2 LYS 39 4.446 17.390 -0.247 284 HZ3 LYS 39 HZ3 LYS 39 4.574 17.609 -1.920 285 H LYS 40 H LYS 40 9.504 14.857 2.529 286 HA LYS 40 HA LYS 40 10.879 17.026 3.584 287 HB2 LYS 40 HB2 LYS 40 9.656 14.562 4.703 288 HB3 LYS 40 HB3 LYS 40 10.776 15.435 5.741 289 HG2 LYS 40 HG2 LYS 40 8.473 16.120 6.132 290 HG3 LYS 40 HG3 LYS 40 9.443 17.456 5.509 291 HD2 LYS 40 HD2 LYS 40 8.014 15.794 3.517 292 HD3 LYS 40 HD3 LYS 40 7.026 16.838 4.542 293 HE2 LYS 40 HE2 LYS 40 8.892 18.605 3.872 294 HE3 LYS 40 HE3 LYS 40 9.036 17.544 2.472 295 HZ1 LYS 40 HZ1 LYS 40 6.581 18.930 3.400 296 HZ2 LYS 40 HZ2 LYS 40 6.620 17.804 2.139 297 HZ3 LYS 40 HZ3 LYS 40 7.463 19.263 1.996 298 H CYS 41 H CYS 41 11.855 13.604 3.517 299 HA CYS 41 HA CYS 41 14.309 13.894 4.816 300 HB2 CYS 41 HB2 CYS 41 13.400 11.701 4.478 301 HB3 CYS 41 HB3 CYS 41 13.398 11.909 2.730 302 H GLN 42 H GLN 42 13.505 14.110 1.371 303 HA GLN 42 HA GLN 42 16.039 14.338 0.298 304 HB2 GLN 42 HB2 GLN 42 13.393 15.510 -0.506 305 HB3 GLN 42 HB3 GLN 42 14.849 15.866 -1.426 306 HG2 GLN 42 HG2 GLN 42 13.897 13.074 -0.856 307 HG3 GLN 42 HG3 GLN 42 13.444 13.984 -2.296 308 HE21 GLN 42 HE21 GLN 42 14.850 14.141 -3.957 309 HE22 GLN 42 HE22 GLN 42 16.410 13.399 -3.985 310 H ASP 43 H ASP 43 14.104 16.757 1.948 311 HA ASP 43 HA ASP 43 15.771 18.973 1.300 312 HB2 ASP 43 HB2 ASP 43 13.483 19.373 1.951 313 HB3 ASP 43 HB3 ASP 43 13.734 18.566 3.496 314 H LEU 44 H LEU 44 15.591 16.742 4.033 315 HA LEU 44 HA LEU 44 17.400 18.010 5.739 316 HB2 LEU 44 HB2 LEU 44 16.927 15.053 5.390 317 HB3 LEU 44 HB3 LEU 44 17.705 15.814 6.775 318 HG LEU 44 HG LEU 44 14.812 16.051 5.960 319 HD11 LEU 44 HD11 LEU 44 14.304 14.755 7.812 320 HD12 LEU 44 HD12 LEU 44 15.871 15.040 8.569 321 HD13 LEU 44 HD13 LEU 44 15.749 13.972 7.171 322 HD21 LEU 44 HD21 LEU 44 16.310 17.413 8.195 323 HD22 LEU 44 HD22 LEU 44 14.557 17.409 7.998 324 HD23 LEU 44 HD23 LEU 44 15.579 18.192 6.792 325 H LEU 45 H LEU 45 18.005 15.434 3.353 326 HA LEU 45 HA LEU 45 20.806 15.383 3.728 327 HB2 LEU 45 HB2 LEU 45 19.354 14.614 1.210 328 HB3 LEU 45 HB3 LEU 45 20.898 14.001 1.799 329 HG LEU 45 HG LEU 45 18.162 13.427 2.931 330 HD11 LEU 45 HD11 LEU 45 18.221 11.487 1.824 331 HD12 LEU 45 HD12 LEU 45 19.932 11.233 2.169 332 HD13 LEU 45 HD13 LEU 45 19.448 12.260 0.820 333 HD21 LEU 45 HD21 LEU 45 20.732 13.401 4.210 334 HD22 LEU 45 HD22 LEU 45 20.091 11.762 4.099 335 HD23 LEU 45 HD23 LEU 45 19.144 13.029 4.881 336 H HIS 46 H HIS 46 18.705 17.405 1.856 337 HA HIS 46 HA HIS 46 20.604 18.375 -0.005 338 HB2 HIS 46 HB2 HIS 46 18.074 18.592 -0.136 339 HB3 HIS 46 HB3 HIS 46 18.217 19.906 1.028 340 HD1 HIS 46 HD1 HIS 46 18.568 19.117 -2.550 341 HD2 HIS 46 HD2 HIS 46 19.603 22.213 0.020 342 HE1 HIS 46 HE1 HIS 46 19.131 21.065 -4.037 Start of MODEL 16 1 H1 ALA 1 H1 ALA 1 2.510 -3.229 2.941 2 HA ALA 1 HA ALA 1 1.352 -1.274 1.111 3 HB1 ALA 1 HB1 ALA 1 2.363 -0.035 3.048 4 HB2 ALA 1 HB2 ALA 1 3.930 -0.668 2.541 5 HB3 ALA 1 HB3 ALA 1 3.013 0.385 1.463 6 H ASP 2 H ASP 2 3.280 -0.576 -0.467 7 HA ASP 2 HA ASP 2 4.601 -3.080 -1.287 8 HB2 ASP 2 HB2 ASP 2 3.454 -0.843 -2.962 9 HB3 ASP 2 HB3 ASP 2 4.500 -2.100 -3.617 10 H ASN 3 H ASN 3 6.740 -3.058 -1.193 11 HA ASN 3 HA ASN 3 8.180 -0.636 -0.664 12 HB2 ASN 3 HB2 ASN 3 8.828 -3.534 -0.809 13 HB3 ASN 3 HB3 ASN 3 10.155 -2.404 -1.060 14 HD21 ASN 3 HD21 ASN 3 10.340 -4.021 1.037 15 HD22 ASN 3 HD22 ASN 3 10.055 -3.172 2.514 16 H LYS 4 H LYS 4 8.927 0.734 -2.128 17 HA LYS 4 HA LYS 4 9.190 -0.157 -4.909 18 HB2 LYS 4 HB2 LYS 4 9.272 2.680 -3.884 19 HB3 LYS 4 HB3 LYS 4 9.035 2.145 -5.542 20 HG2 LYS 4 HG2 LYS 4 7.108 1.621 -3.290 21 HG3 LYS 4 HG3 LYS 4 6.968 2.944 -4.450 22 HD2 LYS 4 HD2 LYS 4 7.198 0.105 -5.381 23 HD3 LYS 4 HD3 LYS 4 5.642 0.765 -4.873 24 HE2 LYS 4 HE2 LYS 4 6.066 2.654 -6.502 25 HE3 LYS 4 HE3 LYS 4 7.413 1.700 -7.120 26 HZ1 LYS 4 HZ1 LYS 4 5.812 -0.106 -7.564 27 HZ2 LYS 4 HZ2 LYS 4 5.490 1.294 -8.457 28 HZ3 LYS 4 HZ3 LYS 4 4.549 0.920 -7.102 29 H CYS 5 H CYS 5 10.983 1.336 -2.277 30 HA CYS 5 HA CYS 5 13.308 2.036 -3.655 31 HB2 CYS 5 HB2 CYS 5 14.431 1.833 -1.423 32 HB3 CYS 5 HB3 CYS 5 12.969 2.815 -1.407 33 H GLU 6 H GLU 6 12.092 -1.053 -2.726 34 HA GLU 6 HA GLU 6 14.370 -2.597 -2.506 35 HB2 GLU 6 HB2 GLU 6 13.026 -4.477 -2.979 36 HB3 GLU 6 HB3 GLU 6 11.941 -3.311 -2.234 37 HG2 GLU 6 HG2 GLU 6 10.639 -3.961 -3.968 38 HG3 GLU 6 HG3 GLU 6 11.507 -2.642 -4.751 39 H ASN 7 H ASN 7 12.891 -1.237 -5.365 40 HA ASN 7 HA ASN 7 14.752 -2.676 -7.102 41 HB2 ASN 7 HB2 ASN 7 12.595 -2.715 -8.027 42 HB3 ASN 7 HB3 ASN 7 12.282 -1.035 -7.602 43 HD21 ASN 7 HD21 ASN 7 13.465 -3.188 -9.955 44 HD22 ASN 7 HD22 ASN 7 13.929 -2.014 -11.135 45 H SER 8 H SER 8 14.093 0.499 -5.826 46 HA SER 8 HA SER 8 16.083 1.736 -7.563 47 HB2 SER 8 HB2 SER 8 13.994 2.754 -5.680 48 HB3 SER 8 HB3 SER 8 15.376 3.786 -6.050 49 HG SER 8 HG SER 8 14.485 4.198 -7.896 50 H LEU 9 H LEU 9 18.136 1.481 -6.983 51 HA LEU 9 HA LEU 9 19.022 0.808 -4.402 52 HB2 LEU 9 HB2 LEU 9 21.210 1.002 -5.240 53 HB3 LEU 9 HB3 LEU 9 20.223 0.438 -6.587 54 HG LEU 9 HG LEU 9 20.154 3.066 -7.083 55 HD11 LEU 9 HD11 LEU 9 21.994 2.932 -5.002 56 HD12 LEU 9 HD12 LEU 9 21.725 4.287 -6.097 57 HD13 LEU 9 HD13 LEU 9 22.971 3.094 -6.461 58 HD21 LEU 9 HD21 LEU 9 22.484 2.423 -8.321 59 HD22 LEU 9 HD22 LEU 9 20.881 1.963 -8.897 60 HD23 LEU 9 HD23 LEU 9 21.838 0.825 -7.947 61 H ARG 10 H ARG 10 18.671 3.896 -6.045 62 HA ARG 10 HA ARG 10 20.056 5.439 -4.100 63 HB2 ARG 10 HB2 ARG 10 18.341 5.983 -6.454 64 HB3 ARG 10 HB3 ARG 10 18.422 7.254 -5.241 65 HG2 ARG 10 HG2 ARG 10 20.984 6.933 -5.432 66 HG3 ARG 10 HG3 ARG 10 20.595 6.144 -6.961 67 HD2 ARG 10 HD2 ARG 10 19.677 8.091 -7.868 68 HD3 ARG 10 HD3 ARG 10 19.491 8.848 -6.286 69 HE ARG 10 HE ARG 10 22.206 8.440 -6.670 70 HH11 ARG 10 HH11 ARG 10 19.630 10.251 -8.155 71 HH12 ARG 10 HH12 ARG 10 20.668 11.519 -8.715 72 HH21 ARG 10 HH21 ARG 10 23.584 10.104 -7.403 73 HH22 ARG 10 HH22 ARG 10 22.917 11.434 -8.288 74 H ARG 11 H ARG 11 16.625 4.727 -4.658 75 HA ARG 11 HA ARG 11 15.594 6.332 -2.598 76 HB2 ARG 11 HB2 ARG 11 14.272 5.295 -4.458 77 HB3 ARG 11 HB3 ARG 11 14.419 3.749 -3.633 78 HG2 ARG 11 HG2 ARG 11 12.363 4.428 -2.908 79 HG3 ARG 11 HG3 ARG 11 13.388 5.069 -1.622 80 HD2 ARG 11 HD2 ARG 11 12.051 6.884 -2.114 81 HD3 ARG 11 HD3 ARG 11 13.471 7.197 -3.111 82 HE ARG 11 HE ARG 11 11.712 5.759 -4.685 83 HH11 ARG 11 HH11 ARG 11 11.746 8.815 -3.018 84 HH12 ARG 11 HH12 ARG 11 10.676 9.588 -4.141 85 HH21 ARG 11 HH21 ARG 11 10.303 6.765 -6.170 86 HH22 ARG 11 HH22 ARG 11 9.855 8.421 -5.933 87 H GLU 12 H GLU 12 16.852 3.051 -2.613 88 HA GLU 12 HA GLU 12 15.996 2.402 0.028 89 HB2 GLU 12 HB2 GLU 12 16.710 0.825 -1.909 90 HB3 GLU 12 HB3 GLU 12 18.344 1.114 -1.329 91 HG2 GLU 12 HG2 GLU 12 18.028 -0.065 0.588 92 HG3 GLU 12 HG3 GLU 12 16.304 0.295 0.658 93 H ILE 13 H ILE 13 19.137 3.360 -1.346 94 HA ILE 13 HA ILE 13 20.521 3.408 1.114 95 HB ILE 13 HB ILE 13 21.122 4.934 -1.423 96 HG12 ILE 13 HG12 ILE 13 22.464 2.407 -0.496 97 HG13 ILE 13 HG13 ILE 13 20.980 2.347 -1.441 98 HG21 ILE 13 HG21 ILE 13 23.503 4.433 -0.140 99 HG22 ILE 13 HG22 ILE 13 22.644 5.972 -0.164 100 HG23 ILE 13 HG23 ILE 13 22.415 4.855 1.182 101 HD11 ILE 13 HD11 ILE 13 22.620 2.144 -3.045 102 HD12 ILE 13 HD12 ILE 13 22.262 3.871 -3.089 103 HD13 ILE 13 HD13 ILE 13 23.695 3.288 -2.242 104 H ALA 14 H ALA 14 18.565 5.776 -0.564 105 HA ALA 14 HA ALA 14 19.363 8.029 0.976 106 HB1 ALA 14 HB1 ALA 14 18.279 8.154 -1.260 107 HB2 ALA 14 HB2 ALA 14 16.766 7.651 -0.505 108 HB3 ALA 14 HB3 ALA 14 17.519 9.175 -0.038 109 H CYS 15 H CYS 15 16.741 5.676 1.252 110 HA CYS 15 HA CYS 15 15.440 6.964 3.430 111 HB2 CYS 15 HB2 CYS 15 15.248 4.311 2.086 112 HB3 CYS 15 HB3 CYS 15 14.563 4.461 3.700 113 H GLY 16 H GLY 16 17.799 4.329 3.194 114 HA2 GLY 16 HA2 GLY 16 17.869 3.519 5.845 115 HA3 GLY 16 HA3 GLY 16 19.244 3.460 4.753 116 H GLN 17 H GLN 17 19.643 6.181 4.312 117 HA GLN 17 HA GLN 17 21.138 6.875 6.613 118 HB2 GLN 17 HB2 GLN 17 20.419 8.380 4.104 119 HB3 GLN 17 HB3 GLN 17 21.395 9.099 5.378 120 HG2 GLN 17 HG2 GLN 17 22.871 6.993 5.099 121 HG3 GLN 17 HG3 GLN 17 22.051 6.835 3.546 122 HE21 GLN 17 HE21 GLN 17 24.211 7.114 2.677 123 HE22 GLN 17 HE22 GLN 17 24.834 8.711 2.460 124 H CYS 18 H CYS 18 18.272 8.413 5.149 125 HA CYS 18 HA CYS 18 17.850 10.334 7.121 126 HB2 CYS 18 HB2 CYS 18 16.205 9.073 5.003 127 HB3 CYS 18 HB3 CYS 18 15.320 9.867 6.302 128 H ARG 19 H ARG 19 17.010 6.943 7.034 129 HA ARG 19 HA ARG 19 15.092 6.837 9.047 130 HB2 ARG 19 HB2 ARG 19 15.579 4.908 7.669 131 HB3 ARG 19 HB3 ARG 19 17.218 4.825 8.301 132 HG2 ARG 19 HG2 ARG 19 16.300 4.333 10.536 133 HG3 ARG 19 HG3 ARG 19 14.678 4.335 9.841 134 HD2 ARG 19 HD2 ARG 19 16.198 2.636 8.216 135 HD3 ARG 19 HD3 ARG 19 16.657 2.244 9.873 136 HE ARG 19 HE ARG 19 13.815 2.429 9.449 137 HH11 ARG 19 HH11 ARG 19 16.611 0.356 9.360 138 HH12 ARG 19 HH12 ARG 19 15.696 -1.103 9.546 139 HH21 ARG 19 HH21 ARG 19 12.600 0.514 9.694 140 HH22 ARG 19 HH22 ARG 19 13.415 -1.012 9.735 141 H ASP 20 H ASP 20 18.601 6.980 9.251 142 HA ASP 20 HA ASP 20 18.643 6.590 12.106 143 HB2 ASP 20 HB2 ASP 20 20.517 5.877 10.636 144 HB3 ASP 20 HB3 ASP 20 20.846 7.571 10.279 145 H LYS 21 H LYS 21 19.306 9.325 9.923 146 HA LYS 21 HA LYS 21 19.786 11.256 11.872 147 HB2 LYS 21 HB2 LYS 21 18.486 11.665 9.172 148 HB3 LYS 21 HB3 LYS 21 19.267 12.906 10.143 149 HG2 LYS 21 HG2 LYS 21 21.307 11.212 9.959 150 HG3 LYS 21 HG3 LYS 21 20.455 10.767 8.478 151 HD2 LYS 21 HD2 LYS 21 21.792 12.452 7.688 152 HD3 LYS 21 HD3 LYS 21 20.362 13.380 8.146 153 HE2 LYS 21 HE2 LYS 21 21.374 14.101 10.167 154 HE3 LYS 21 HE3 LYS 21 22.698 12.950 9.995 155 HZ1 LYS 21 HZ1 LYS 21 23.786 14.677 9.125 156 HZ2 LYS 21 HZ2 LYS 21 22.378 15.567 8.835 157 HZ3 LYS 21 HZ3 LYS 21 22.879 14.392 7.726 158 H VAL 22 H VAL 22 16.743 10.765 10.068 159 HA VAL 22 HA VAL 22 15.150 12.518 11.484 160 HB VAL 22 HB VAL 22 14.281 9.860 10.339 161 HG11 VAL 22 HG11 VAL 22 12.310 10.401 11.233 162 HG12 VAL 22 HG12 VAL 22 12.852 12.029 11.642 163 HG13 VAL 22 HG13 VAL 22 12.234 11.684 10.027 164 HG21 VAL 22 HG21 VAL 22 14.539 10.701 8.296 165 HG22 VAL 22 HG22 VAL 22 13.674 12.175 8.733 166 HG23 VAL 22 HG23 VAL 22 15.409 12.051 9.024 167 H LYS 23 H LYS 23 16.251 9.336 12.380 168 HA LYS 23 HA LYS 23 16.052 8.106 14.284 169 HB2 LYS 23 HB2 LYS 23 15.634 10.903 15.285 170 HB3 LYS 23 HB3 LYS 23 15.474 9.540 16.385 171 HG2 LYS 23 HG2 LYS 23 17.769 8.839 15.782 172 HG3 LYS 23 HG3 LYS 23 17.916 10.294 14.793 173 HD2 LYS 23 HD2 LYS 23 17.528 11.675 16.783 174 HD3 LYS 23 HD3 LYS 23 17.397 10.215 17.767 175 HE2 LYS 23 HE2 LYS 23 19.720 9.625 17.030 176 HE3 LYS 23 HE3 LYS 23 19.820 11.217 16.279 177 HZ1 LYS 23 HZ1 LYS 23 18.931 11.549 18.909 178 HZ2 LYS 23 HZ2 LYS 23 20.396 12.054 18.229 179 HZ3 LYS 23 HZ3 LYS 23 20.281 10.530 18.954 180 H THR 24 H THR 24 13.929 7.756 12.727 181 HA THR 24 HA THR 24 11.693 7.650 14.636 182 HB THR 24 HB THR 24 11.466 8.328 11.697 183 HG1 THR 24 HG1 THR 24 10.513 10.280 12.666 184 HG21 THR 24 HG21 THR 24 9.012 8.725 12.494 185 HG22 THR 24 HG22 THR 24 9.442 7.591 13.774 186 HG23 THR 24 HG23 THR 24 9.545 7.095 12.085 187 H ASP 25 H ASP 25 11.119 5.621 15.003 188 HA ASP 25 HA ASP 25 12.107 3.428 13.530 189 HB2 ASP 25 HB2 ASP 25 9.984 3.710 15.644 190 HB3 ASP 25 HB3 ASP 25 10.308 2.158 14.876 191 H GLY 26 H GLY 26 11.448 2.616 11.657 192 HA2 GLY 26 HA2 GLY 26 9.845 1.726 10.172 193 HA3 GLY 26 HA3 GLY 26 8.606 2.679 10.974 194 H TYR 27 H TYR 27 11.225 4.642 10.462 195 HA TYR 27 HA TYR 27 9.900 6.241 8.557 196 HB2 TYR 27 HB2 TYR 27 11.660 6.977 10.237 197 HB3 TYR 27 HB3 TYR 27 12.861 6.312 9.136 198 HD1 TYR 27 HD1 TYR 27 10.427 8.995 9.670 199 HD2 TYR 27 HD2 TYR 27 13.346 7.398 7.018 200 HE1 TYR 27 HE1 TYR 27 10.439 11.112 8.418 201 HE2 TYR 27 HE2 TYR 27 13.367 9.511 5.760 202 HH TYR 27 HH TYR 27 11.175 11.635 5.697 203 H PHE 28 H PHE 28 12.678 4.045 8.258 204 HA PHE 28 HA PHE 28 13.282 4.447 5.589 205 HB2 PHE 28 HB2 PHE 28 14.739 3.107 6.933 206 HB3 PHE 28 HB3 PHE 28 13.458 1.949 7.276 207 HD1 PHE 28 HD1 PHE 28 12.765 0.327 5.602 208 HD2 PHE 28 HD2 PHE 28 15.935 3.067 4.851 209 HE1 PHE 28 HE1 PHE 28 13.478 -1.031 3.679 210 HE2 PHE 28 HE2 PHE 28 16.653 1.714 2.926 211 HZ PHE 28 HZ PHE 28 15.425 -0.339 2.338 212 H TYR 29 H TYR 29 10.981 2.128 6.990 213 HA TYR 29 HA TYR 29 10.119 1.131 4.462 214 HB2 TYR 29 HB2 TYR 29 9.939 -0.196 6.528 215 HB3 TYR 29 HB3 TYR 29 8.774 0.958 7.168 216 HD1 TYR 29 HD1 TYR 29 9.326 -1.600 4.557 217 HD2 TYR 29 HD2 TYR 29 6.482 0.861 6.547 218 HE1 TYR 29 HE1 TYR 29 7.501 -2.875 3.512 219 HE2 TYR 29 HE2 TYR 29 4.649 -0.408 5.509 220 HH TYR 29 HH TYR 29 5.287 -2.948 3.134 221 H GLU 30 H GLU 30 9.265 3.842 6.419 222 HA GLU 30 HA GLU 30 6.660 4.265 5.323 223 HB2 GLU 30 HB2 GLU 30 7.471 5.151 7.536 224 HB3 GLU 30 HB3 GLU 30 8.450 6.306 6.644 225 HG2 GLU 30 HG2 GLU 30 6.639 7.604 7.015 226 HG3 GLU 30 HG3 GLU 30 6.115 6.843 5.515 227 H CYS 31 H CYS 31 9.785 5.911 4.840 228 HA CYS 31 HA CYS 31 8.885 7.564 2.734 229 HB2 CYS 31 HB2 CYS 31 11.311 7.915 2.283 230 HB3 CYS 31 HB3 CYS 31 10.873 8.154 3.972 231 H CYS 32 H CYS 32 10.039 4.289 2.845 232 HA CYS 32 HA CYS 32 10.778 3.979 0.147 233 HB2 CYS 32 HB2 CYS 32 10.101 2.171 2.400 234 HB3 CYS 32 HB3 CYS 32 9.972 1.490 0.781 235 H THR 33 H THR 33 7.700 4.131 1.707 236 HA THR 33 HA THR 33 6.394 3.540 -0.867 237 HB THR 33 HB THR 33 4.550 2.499 0.222 238 HG1 THR 33 HG1 THR 33 5.790 3.336 2.647 239 HG21 THR 33 HG21 THR 33 7.073 1.415 0.261 240 HG22 THR 33 HG22 THR 33 5.579 0.539 0.597 241 HG23 THR 33 HG23 THR 33 6.535 1.194 1.926 242 H SER 34 H SER 34 7.274 6.058 0.615 243 HA SER 34 HA SER 34 4.708 7.460 0.335 244 HB2 SER 34 HB2 SER 34 5.164 7.168 2.742 245 HB3 SER 34 HB3 SER 34 6.727 7.959 2.538 246 HG SER 34 HG SER 34 4.205 9.046 2.687 247 H ASP 35 H ASP 35 5.063 8.553 -1.505 248 HA ASP 35 HA ASP 35 7.572 9.559 -2.331 249 HB2 ASP 35 HB2 ASP 35 5.370 9.067 -3.684 250 HB3 ASP 35 HB3 ASP 35 5.010 10.752 -3.317 251 H SER 36 H SER 36 4.951 10.912 -0.456 252 HA SER 36 HA SER 36 5.843 13.620 -0.595 253 HB2 SER 36 HB2 SER 36 4.020 12.285 1.421 254 HB3 SER 36 HB3 SER 36 4.220 14.024 1.210 255 HG SER 36 HG SER 36 2.388 12.884 0.096 256 H THR 37 H THR 37 6.098 11.073 1.871 257 HA THR 37 HA THR 37 7.467 12.519 3.813 258 HB THR 37 HB THR 37 7.725 9.577 3.161 259 HG1 THR 37 HG1 THR 37 6.180 9.424 4.905 260 HG21 THR 37 HG21 THR 37 8.131 9.862 5.858 261 HG22 THR 37 HG22 THR 37 8.973 11.265 5.200 262 HG23 THR 37 HG23 THR 37 9.401 9.643 4.655 263 H PHE 38 H PHE 38 8.606 11.091 0.845 264 HA PHE 38 HA PHE 38 11.363 11.044 1.415 265 HB2 PHE 38 HB2 PHE 38 10.013 10.039 -0.588 266 HB3 PHE 38 HB3 PHE 38 10.331 11.596 -1.345 267 HD1 PHE 38 HD1 PHE 38 12.134 8.873 0.453 268 HD2 PHE 38 HD2 PHE 38 12.235 11.830 -2.606 269 HE1 PHE 38 HE1 PHE 38 14.357 8.078 -0.237 270 HE2 PHE 38 HE2 PHE 38 14.459 11.039 -3.302 271 HZ PHE 38 HZ PHE 38 15.523 9.161 -2.116 272 H LYS 39 H LYS 39 9.233 13.569 0.213 273 HA LYS 39 HA LYS 39 11.057 15.434 -0.689 274 HB2 LYS 39 HB2 LYS 39 8.455 15.846 0.788 275 HB3 LYS 39 HB3 LYS 39 9.355 17.151 0.026 276 HG2 LYS 39 HG2 LYS 39 9.140 15.975 -2.141 277 HG3 LYS 39 HG3 LYS 39 8.132 14.765 -1.344 278 HD2 LYS 39 HD2 LYS 39 6.660 16.318 -2.379 279 HD3 LYS 39 HD3 LYS 39 6.613 16.647 -0.645 280 HE2 LYS 39 HE2 LYS 39 6.729 18.725 -1.885 281 HE3 LYS 39 HE3 LYS 39 8.216 18.484 -0.970 282 HZ1 LYS 39 HZ1 LYS 39 7.875 17.893 -3.861 283 HZ2 LYS 39 HZ2 LYS 39 9.306 17.731 -2.973 284 HZ3 LYS 39 HZ3 LYS 39 8.640 19.264 -3.229 285 H LYS 40 H LYS 40 9.765 15.150 2.622 286 HA LYS 40 HA LYS 40 11.307 17.169 3.775 287 HB2 LYS 40 HB2 LYS 40 10.053 14.677 4.906 288 HB3 LYS 40 HB3 LYS 40 10.954 15.795 5.921 289 HG2 LYS 40 HG2 LYS 40 8.756 16.473 6.188 290 HG3 LYS 40 HG3 LYS 40 9.381 17.595 4.977 291 HD2 LYS 40 HD2 LYS 40 8.168 16.642 3.272 292 HD3 LYS 40 HD3 LYS 40 8.083 15.069 4.069 293 HE2 LYS 40 HE2 LYS 40 5.906 15.921 4.211 294 HE3 LYS 40 HE3 LYS 40 6.605 16.225 5.801 295 HZ1 LYS 40 HZ1 LYS 40 6.024 18.331 5.517 296 HZ2 LYS 40 HZ2 LYS 40 5.599 18.081 3.899 297 HZ3 LYS 40 HZ3 LYS 40 7.198 18.453 4.305 298 H CYS 41 H CYS 41 12.025 13.761 3.229 299 HA CYS 41 HA CYS 41 14.445 13.704 4.703 300 HB2 CYS 41 HB2 CYS 41 13.342 11.631 4.202 301 HB3 CYS 41 HB3 CYS 41 13.400 11.955 2.473 302 H GLN 42 H GLN 42 13.652 14.497 1.375 303 HA GLN 42 HA GLN 42 16.240 14.483 0.301 304 HB2 GLN 42 HB2 GLN 42 13.735 15.982 -0.426 305 HB3 GLN 42 HB3 GLN 42 15.230 16.204 -1.324 306 HG2 GLN 42 HG2 GLN 42 13.649 13.667 -1.009 307 HG3 GLN 42 HG3 GLN 42 13.886 14.612 -2.478 308 HE21 GLN 42 HE21 GLN 42 15.270 12.328 -0.283 309 HE22 GLN 42 HE22 GLN 42 16.651 11.926 -1.241 310 H ASP 43 H ASP 43 14.524 16.871 2.196 311 HA ASP 43 HA ASP 43 16.331 19.019 1.719 312 HB2 ASP 43 HB2 ASP 43 13.931 19.171 2.589 313 HB3 ASP 43 HB3 ASP 43 14.586 18.711 4.158 314 H LEU 44 H LEU 44 16.047 16.554 4.236 315 HA LEU 44 HA LEU 44 17.986 17.515 5.995 316 HB2 LEU 44 HB2 LEU 44 17.399 14.620 5.407 317 HB3 LEU 44 HB3 LEU 44 18.094 15.283 6.884 318 HG LEU 44 HG LEU 44 15.262 15.624 5.904 319 HD11 LEU 44 HD11 LEU 44 15.791 14.528 8.562 320 HD12 LEU 44 HD12 LEU 44 16.370 13.519 7.237 321 HD13 LEU 44 HD13 LEU 44 14.672 13.988 7.310 322 HD21 LEU 44 HD21 LEU 44 15.134 16.634 8.331 323 HD22 LEU 44 HD22 LEU 44 15.570 17.636 6.947 324 HD23 LEU 44 HD23 LEU 44 16.827 17.016 8.018 325 H LEU 45 H LEU 45 18.343 15.145 3.359 326 HA LEU 45 HA LEU 45 21.163 14.926 3.646 327 HB2 LEU 45 HB2 LEU 45 19.605 14.319 1.150 328 HB3 LEU 45 HB3 LEU 45 21.116 13.594 1.695 329 HG LEU 45 HG LEU 45 18.367 13.154 2.856 330 HD11 LEU 45 HD11 LEU 45 18.609 11.898 0.870 331 HD12 LEU 45 HD12 LEU 45 18.917 10.781 2.199 332 HD13 LEU 45 HD13 LEU 45 20.265 11.441 1.273 333 HD21 LEU 45 HD21 LEU 45 21.037 12.752 3.984 334 HD22 LEU 45 HD22 LEU 45 20.018 11.312 4.012 335 HD23 LEU 45 HD23 LEU 45 19.463 12.801 4.778 336 H HIS 46 H HIS 46 19.071 17.109 1.957 337 HA HIS 46 HA HIS 46 21.394 18.306 0.600 338 HB2 HIS 46 HB2 HIS 46 19.375 17.500 -0.765 339 HB3 HIS 46 HB3 HIS 46 18.512 18.870 -0.074 340 HD1 HIS 46 HD1 HIS 46 18.273 20.165 -2.247 341 HD2 HIS 46 HD2 HIS 46 22.212 19.211 -1.332 342 HE1 HIS 46 HE1 HIS 46 19.677 21.484 -3.863 Start of MODEL 17 1 H1 ALA 1 H1 ALA 1 -0.425 -2.187 -0.698 2 HA ALA 1 HA ALA 1 1.520 -0.082 -1.120 3 HB1 ALA 1 HB1 ALA 1 2.406 -1.411 1.074 4 HB2 ALA 1 HB2 ALA 1 1.223 -0.103 1.105 5 HB3 ALA 1 HB3 ALA 1 0.682 -1.781 1.119 6 H ASP 2 H ASP 2 3.267 -0.386 -2.321 7 HA ASP 2 HA ASP 2 4.536 -3.044 -2.316 8 HB2 ASP 2 HB2 ASP 2 5.295 -2.283 -4.713 9 HB3 ASP 2 HB3 ASP 2 3.705 -3.003 -4.474 10 H ASN 3 H ASN 3 6.759 -3.110 -2.249 11 HA ASN 3 HA ASN 3 8.043 -0.687 -1.309 12 HB2 ASN 3 HB2 ASN 3 8.654 -3.591 -1.258 13 HB3 ASN 3 HB3 ASN 3 10.034 -2.497 -1.269 14 HD21 ASN 3 HD21 ASN 3 8.704 -4.313 0.779 15 HD22 ASN 3 HD22 ASN 3 8.562 -3.313 2.181 16 H LYS 4 H LYS 4 8.902 0.690 -2.707 17 HA LYS 4 HA LYS 4 9.702 -0.179 -5.354 18 HB2 LYS 4 HB2 LYS 4 9.842 2.578 -4.121 19 HB3 LYS 4 HB3 LYS 4 10.016 2.187 -5.827 20 HG2 LYS 4 HG2 LYS 4 7.844 2.567 -6.036 21 HG3 LYS 4 HG3 LYS 4 7.567 1.091 -5.109 22 HD2 LYS 4 HD2 LYS 4 7.494 2.343 -3.050 23 HD3 LYS 4 HD3 LYS 4 7.940 3.828 -3.894 24 HE2 LYS 4 HE2 LYS 4 5.825 3.479 -5.273 25 HE3 LYS 4 HE3 LYS 4 5.372 2.275 -4.067 26 HZ1 LYS 4 HZ1 LYS 4 6.188 4.898 -3.085 27 HZ2 LYS 4 HZ2 LYS 4 4.998 3.846 -2.502 28 HZ3 LYS 4 HZ3 LYS 4 4.687 4.805 -3.861 29 H CYS 5 H CYS 5 11.175 0.708 -2.333 30 HA CYS 5 HA CYS 5 13.739 1.398 -3.129 31 HB2 CYS 5 HB2 CYS 5 12.674 0.020 -0.678 32 HB3 CYS 5 HB3 CYS 5 14.401 0.302 -0.875 33 H GLU 6 H GLU 6 12.297 -1.796 -2.724 34 HA GLU 6 HA GLU 6 14.588 -3.362 -2.945 35 HB2 GLU 6 HB2 GLU 6 12.086 -3.997 -2.486 36 HB3 GLU 6 HB3 GLU 6 12.023 -4.226 -4.228 37 HG2 GLU 6 HG2 GLU 6 14.180 -5.535 -2.637 38 HG3 GLU 6 HG3 GLU 6 12.560 -6.228 -2.667 39 H ASN 7 H ASN 7 12.857 -1.568 -5.349 40 HA ASN 7 HA ASN 7 14.327 -2.879 -7.516 41 HB2 ASN 7 HB2 ASN 7 11.951 -1.028 -7.457 42 HB3 ASN 7 HB3 ASN 7 12.832 -1.347 -8.949 43 HD21 ASN 7 HD21 ASN 7 12.244 -3.041 -10.106 44 HD22 ASN 7 HD22 ASN 7 11.244 -4.340 -9.559 45 H SER 8 H SER 8 14.073 0.129 -5.774 46 HA SER 8 HA SER 8 16.071 1.349 -7.553 47 HB2 SER 8 HB2 SER 8 13.960 2.478 -5.753 48 HB3 SER 8 HB3 SER 8 15.390 3.444 -6.113 49 HG SER 8 HG SER 8 14.798 2.763 -8.415 50 H LEU 9 H LEU 9 18.082 1.015 -6.875 51 HA LEU 9 HA LEU 9 18.786 0.363 -4.215 52 HB2 LEU 9 HB2 LEU 9 21.026 0.355 -4.954 53 HB3 LEU 9 HB3 LEU 9 20.052 -0.241 -6.296 54 HG LEU 9 HG LEU 9 20.188 2.336 -6.994 55 HD11 LEU 9 HD11 LEU 9 22.844 2.641 -6.507 56 HD12 LEU 9 HD12 LEU 9 22.287 1.944 -4.987 57 HD13 LEU 9 HD13 LEU 9 21.556 3.429 -5.595 58 HD21 LEU 9 HD21 LEU 9 21.061 0.047 -8.033 59 HD22 LEU 9 HD22 LEU 9 22.620 0.759 -7.619 60 HD23 LEU 9 HD23 LEU 9 21.515 1.618 -8.693 61 H ARG 10 H ARG 10 18.786 3.371 -6.039 62 HA ARG 10 HA ARG 10 20.221 4.916 -4.152 63 HB2 ARG 10 HB2 ARG 10 18.532 5.463 -6.529 64 HB3 ARG 10 HB3 ARG 10 18.733 6.783 -5.385 65 HG2 ARG 10 HG2 ARG 10 21.241 6.325 -5.576 66 HG3 ARG 10 HG3 ARG 10 20.823 5.372 -7.001 67 HD2 ARG 10 HD2 ARG 10 19.734 7.331 -7.987 68 HD3 ARG 10 HD3 ARG 10 20.154 8.281 -6.562 69 HE ARG 10 HE ARG 10 22.408 7.063 -7.881 70 HH11 ARG 10 HH11 ARG 10 20.315 9.841 -7.722 71 HH12 ARG 10 HH12 ARG 10 21.467 10.913 -8.446 72 HH21 ARG 10 HH21 ARG 10 23.933 8.465 -8.836 73 HH22 ARG 10 HH22 ARG 10 23.525 10.130 -9.080 74 H ARG 11 H ARG 11 16.757 4.376 -4.676 75 HA ARG 11 HA ARG 11 15.818 6.159 -2.721 76 HB2 ARG 11 HB2 ARG 11 14.481 5.000 -4.549 77 HB3 ARG 11 HB3 ARG 11 14.462 3.583 -3.508 78 HG2 ARG 11 HG2 ARG 11 12.439 4.612 -3.053 79 HG3 ARG 11 HG3 ARG 11 13.474 5.160 -1.734 80 HD2 ARG 11 HD2 ARG 11 13.564 7.305 -2.512 81 HD3 ARG 11 HD3 ARG 11 13.376 6.816 -4.195 82 HE ARG 11 HE ARG 11 11.311 7.602 -2.423 83 HH11 ARG 11 HH11 ARG 11 12.022 5.373 -5.000 84 HH12 ARG 11 HH12 ARG 11 10.376 5.256 -5.529 85 HH21 ARG 11 HH21 ARG 11 9.141 7.457 -3.109 86 HH22 ARG 11 HH22 ARG 11 8.738 6.443 -4.453 87 H GLU 12 H GLU 12 16.882 2.813 -2.532 88 HA GLU 12 HA GLU 12 16.003 2.386 0.147 89 HB2 GLU 12 HB2 GLU 12 16.603 0.647 -1.682 90 HB3 GLU 12 HB3 GLU 12 18.259 0.876 -1.138 91 HG2 GLU 12 HG2 GLU 12 17.719 0.116 1.058 92 HG3 GLU 12 HG3 GLU 12 15.998 0.087 0.679 93 H ILE 13 H ILE 13 19.204 3.018 -1.280 94 HA ILE 13 HA ILE 13 20.614 3.134 1.146 95 HB ILE 13 HB ILE 13 21.246 4.535 -1.455 96 HG12 ILE 13 HG12 ILE 13 22.460 1.971 -0.451 97 HG13 ILE 13 HG13 ILE 13 20.975 1.966 -1.396 98 HG21 ILE 13 HG21 ILE 13 22.786 5.562 -0.187 99 HG22 ILE 13 HG22 ILE 13 22.618 4.404 1.131 100 HG23 ILE 13 HG23 ILE 13 23.631 4.016 -0.259 101 HD11 ILE 13 HD11 ILE 13 22.793 1.562 -2.869 102 HD12 ILE 13 HD12 ILE 13 22.205 3.196 -3.181 103 HD13 ILE 13 HD13 ILE 13 23.682 2.953 -2.248 104 H ALA 14 H ALA 14 18.769 5.541 -0.608 105 HA ALA 14 HA ALA 14 19.694 7.799 0.853 106 HB1 ALA 14 HB1 ALA 14 17.357 8.685 -0.035 107 HB2 ALA 14 HB2 ALA 14 18.750 8.489 -1.099 108 HB3 ALA 14 HB3 ALA 14 17.491 7.255 -1.058 109 H CYS 15 H CYS 15 16.846 5.703 1.147 110 HA CYS 15 HA CYS 15 15.603 7.085 3.251 111 HB2 CYS 15 HB2 CYS 15 15.421 4.341 2.110 112 HB3 CYS 15 HB3 CYS 15 14.731 4.601 3.709 113 H GLY 16 H GLY 16 17.975 4.454 3.259 114 HA2 GLY 16 HA2 GLY 16 18.009 3.832 5.955 115 HA3 GLY 16 HA3 GLY 16 19.411 3.733 4.900 116 H GLN 17 H GLN 17 19.712 6.455 4.291 117 HA GLN 17 HA GLN 17 21.234 7.327 6.484 118 HB2 GLN 17 HB2 GLN 17 20.213 8.809 4.061 119 HB3 GLN 17 HB3 GLN 17 21.325 9.512 5.228 120 HG2 GLN 17 HG2 GLN 17 22.796 7.458 4.730 121 HG3 GLN 17 HG3 GLN 17 21.787 7.280 3.295 122 HE21 GLN 17 HE21 GLN 17 22.844 8.011 1.602 123 HE22 GLN 17 HE22 GLN 17 23.767 9.469 1.527 124 H CYS 18 H CYS 18 18.263 8.794 5.155 125 HA CYS 18 HA CYS 18 17.835 10.601 7.232 126 HB2 CYS 18 HB2 CYS 18 16.121 9.378 5.121 127 HB3 CYS 18 HB3 CYS 18 15.321 10.230 6.438 128 H ARG 19 H ARG 19 17.048 7.206 6.969 129 HA ARG 19 HA ARG 19 15.162 6.969 9.006 130 HB2 ARG 19 HB2 ARG 19 15.698 5.148 7.455 131 HB3 ARG 19 HB3 ARG 19 17.294 4.992 8.178 132 HG2 ARG 19 HG2 ARG 19 15.708 4.714 10.358 133 HG3 ARG 19 HG3 ARG 19 14.698 3.999 9.101 134 HD2 ARG 19 HD2 ARG 19 16.836 2.721 8.428 135 HD3 ARG 19 HD3 ARG 19 17.428 3.179 10.025 136 HE ARG 19 HE ARG 19 14.834 1.929 10.041 137 HH11 ARG 19 HH11 ARG 19 18.276 1.421 10.137 138 HH12 ARG 19 HH12 ARG 19 18.158 -0.124 10.913 139 HH21 ARG 19 HH21 ARG 19 14.665 -0.103 11.064 140 HH22 ARG 19 HH22 ARG 19 16.104 -0.989 11.440 141 H ASP 20 H ASP 20 18.672 7.125 9.146 142 HA ASP 20 HA ASP 20 18.762 6.578 11.978 143 HB2 ASP 20 HB2 ASP 20 20.620 5.865 10.575 144 HB3 ASP 20 HB3 ASP 20 20.901 7.526 10.061 145 H LYS 21 H LYS 21 19.531 9.401 9.940 146 HA LYS 21 HA LYS 21 20.023 11.224 11.975 147 HB2 LYS 21 HB2 LYS 21 18.861 11.650 9.220 148 HB3 LYS 21 HB3 LYS 21 19.347 12.965 10.282 149 HG2 LYS 21 HG2 LYS 21 21.295 10.807 9.612 150 HG3 LYS 21 HG3 LYS 21 20.973 12.099 8.453 151 HD2 LYS 21 HD2 LYS 21 21.877 13.723 9.810 152 HD3 LYS 21 HD3 LYS 21 21.568 12.810 11.289 153 HE2 LYS 21 HE2 LYS 21 23.489 11.698 9.306 154 HE3 LYS 21 HE3 LYS 21 24.004 13.061 10.298 155 HZ1 LYS 21 HZ1 LYS 21 24.207 11.760 12.073 156 HZ2 LYS 21 HZ2 LYS 21 24.083 10.440 11.022 157 HZ3 LYS 21 HZ3 LYS 21 22.709 11.014 11.824 158 H VAL 22 H VAL 22 16.969 10.846 10.164 159 HA VAL 22 HA VAL 22 15.412 12.579 11.654 160 HB VAL 22 HB VAL 22 14.537 10.006 10.334 161 HG11 VAL 22 HG11 VAL 22 12.420 11.729 10.211 162 HG12 VAL 22 HG12 VAL 22 12.602 10.423 11.384 163 HG13 VAL 22 HG13 VAL 22 13.079 12.067 11.811 164 HG21 VAL 22 HG21 VAL 22 14.082 11.289 8.394 165 HG22 VAL 22 HG22 VAL 22 14.363 12.808 9.246 166 HG23 VAL 22 HG23 VAL 22 15.712 11.725 8.905 167 H LYS 23 H LYS 23 16.490 9.365 12.422 168 HA LYS 23 HA LYS 23 16.214 8.021 14.240 169 HB2 LYS 23 HB2 LYS 23 15.964 10.778 15.403 170 HB3 LYS 23 HB3 LYS 23 15.786 9.359 16.427 171 HG2 LYS 23 HG2 LYS 23 18.042 8.614 15.543 172 HG3 LYS 23 HG3 LYS 23 18.200 10.240 14.876 173 HD2 LYS 23 HD2 LYS 23 17.505 9.847 17.762 174 HD3 LYS 23 HD3 LYS 23 19.181 9.725 17.223 175 HE2 LYS 23 HE2 LYS 23 17.501 12.086 16.468 176 HE3 LYS 23 HE3 LYS 23 18.280 12.008 18.048 177 HZ1 LYS 23 HZ1 LYS 23 20.023 12.888 17.000 178 HZ2 LYS 23 HZ2 LYS 23 19.429 12.511 15.461 179 HZ3 LYS 23 HZ3 LYS 23 20.278 11.347 16.349 180 H THR 24 H THR 24 14.115 7.611 12.850 181 HA THR 24 HA THR 24 11.928 7.514 14.776 182 HB THR 24 HB THR 24 11.563 8.634 11.990 183 HG1 THR 24 HG1 THR 24 11.452 9.786 14.588 184 HG21 THR 24 HG21 THR 24 9.597 7.462 12.357 185 HG22 THR 24 HG22 THR 24 9.202 9.052 13.009 186 HG23 THR 24 HG23 THR 24 9.638 7.736 14.098 187 H ASP 25 H ASP 25 11.227 5.493 14.857 188 HA ASP 25 HA ASP 25 12.019 3.503 13.018 189 HB2 ASP 25 HB2 ASP 25 11.589 2.713 15.178 190 HB3 ASP 25 HB3 ASP 25 10.062 3.582 15.295 191 H GLY 26 H GLY 26 10.929 2.462 11.383 192 HA2 GLY 26 HA2 GLY 26 9.192 2.008 9.900 193 HA3 GLY 26 HA3 GLY 26 8.182 3.150 10.775 194 H TYR 27 H TYR 27 10.886 4.841 10.319 195 HA TYR 27 HA TYR 27 9.781 6.486 8.304 196 HB2 TYR 27 HB2 TYR 27 11.422 7.155 10.138 197 HB3 TYR 27 HB3 TYR 27 12.683 6.459 9.126 198 HD1 TYR 27 HD1 TYR 27 13.328 7.526 7.030 199 HD2 TYR 27 HD2 TYR 27 10.328 9.227 9.522 200 HE1 TYR 27 HE1 TYR 27 13.508 9.643 5.792 201 HE2 TYR 27 HE2 TYR 27 10.499 11.349 8.290 202 HH TYR 27 HH TYR 27 11.458 12.429 6.607 203 H PHE 28 H PHE 28 12.609 4.318 8.260 204 HA PHE 28 HA PHE 28 13.347 4.646 5.615 205 HB2 PHE 28 HB2 PHE 28 14.771 3.415 7.097 206 HB3 PHE 28 HB3 PHE 28 13.519 2.214 7.397 207 HD1 PHE 28 HD1 PHE 28 12.994 0.521 5.730 208 HD2 PHE 28 HD2 PHE 28 16.104 3.358 5.102 209 HE1 PHE 28 HE1 PHE 28 13.881 -0.862 3.899 210 HE2 PHE 28 HE2 PHE 28 16.996 1.981 3.270 211 HZ PHE 28 HZ PHE 28 15.884 -0.132 2.665 212 H TYR 29 H TYR 29 10.992 2.376 6.986 213 HA TYR 29 HA TYR 29 10.332 1.221 4.452 214 HB2 TYR 29 HB2 TYR 29 10.032 -0.135 6.404 215 HB3 TYR 29 HB3 TYR 29 9.013 1.081 7.165 216 HD1 TYR 29 HD1 TYR 29 9.041 -0.695 3.868 217 HD2 TYR 29 HD2 TYR 29 6.804 0.458 7.299 218 HE1 TYR 29 HE1 TYR 29 7.047 -1.785 2.928 219 HE2 TYR 29 HE2 TYR 29 4.804 -0.630 6.369 220 HH TYR 29 HH TYR 29 4.021 -1.970 4.753 221 H GLU 30 H GLU 30 9.290 3.978 6.244 222 HA GLU 30 HA GLU 30 6.740 4.269 4.980 223 HB2 GLU 30 HB2 GLU 30 7.098 5.272 7.145 224 HB3 GLU 30 HB3 GLU 30 8.452 6.212 6.534 225 HG2 GLU 30 HG2 GLU 30 6.579 7.661 6.740 226 HG3 GLU 30 HG3 GLU 30 6.874 7.393 5.023 227 H CYS 31 H CYS 31 9.830 6.017 4.646 228 HA CYS 31 HA CYS 31 9.037 7.602 2.465 229 HB2 CYS 31 HB2 CYS 31 11.478 7.942 2.106 230 HB3 CYS 31 HB3 CYS 31 10.978 8.201 3.774 231 H CYS 32 H CYS 32 10.172 4.325 2.671 232 HA CYS 32 HA CYS 32 11.000 3.981 -0.003 233 HB2 CYS 32 HB2 CYS 32 10.251 2.186 2.248 234 HB3 CYS 32 HB3 CYS 32 10.243 1.494 0.629 235 H THR 33 H THR 33 7.896 4.252 1.429 236 HA THR 33 HA THR 33 6.661 3.607 -1.161 237 HB THR 33 HB THR 33 4.802 2.510 -0.129 238 HG1 THR 33 HG1 THR 33 4.307 3.048 1.848 239 HG21 THR 33 HG21 THR 33 5.870 0.557 0.115 240 HG22 THR 33 HG22 THR 33 6.766 1.131 1.521 241 HG23 THR 33 HG23 THR 33 7.360 1.473 -0.103 242 H SER 34 H SER 34 7.439 6.105 0.403 243 HA SER 34 HA SER 34 4.842 7.446 0.106 244 HB2 SER 34 HB2 SER 34 5.506 7.002 2.548 245 HB3 SER 34 HB3 SER 34 6.773 8.203 2.295 246 HG SER 34 HG SER 34 4.902 9.545 1.494 247 H ASP 35 H ASP 35 5.215 8.577 -1.711 248 HA ASP 35 HA ASP 35 7.712 9.681 -2.446 249 HB2 ASP 35 HB2 ASP 35 4.993 10.567 -3.424 250 HB3 ASP 35 HB3 ASP 35 6.534 10.736 -4.259 251 H SER 36 H SER 36 4.998 10.907 -0.617 252 HA SER 36 HA SER 36 5.774 13.647 -0.688 253 HB2 SER 36 HB2 SER 36 3.467 13.010 -0.201 254 HB3 SER 36 HB3 SER 36 3.987 12.165 1.256 255 HG SER 36 HG SER 36 4.260 14.027 2.263 256 H THR 37 H THR 37 6.158 11.060 1.715 257 HA THR 37 HA THR 37 7.457 12.550 3.686 258 HB THR 37 HB THR 37 7.975 9.637 3.074 259 HG1 THR 37 HG1 THR 37 5.888 10.863 4.582 260 HG21 THR 37 HG21 THR 37 9.169 9.617 4.955 261 HG22 THR 37 HG22 THR 37 7.827 10.325 5.854 262 HG23 THR 37 HG23 THR 37 8.996 11.369 5.046 263 H PHE 38 H PHE 38 8.616 11.280 0.677 264 HA PHE 38 HA PHE 38 11.388 11.299 1.277 265 HB2 PHE 38 HB2 PHE 38 10.170 10.151 -0.684 266 HB3 PHE 38 HB3 PHE 38 10.250 11.720 -1.478 267 HD1 PHE 38 HD1 PHE 38 12.460 9.286 0.280 268 HD2 PHE 38 HD2 PHE 38 12.061 12.183 -2.813 269 HE1 PHE 38 HE1 PHE 38 14.741 8.774 -0.490 270 HE2 PHE 38 HE2 PHE 38 14.340 11.675 -3.588 271 HZ PHE 38 HZ PHE 38 15.683 9.968 -2.427 272 H LYS 39 H LYS 39 9.127 13.729 0.186 273 HA LYS 39 HA LYS 39 10.840 15.661 -0.818 274 HB2 LYS 39 HB2 LYS 39 8.268 15.942 0.737 275 HB3 LYS 39 HB3 LYS 39 9.093 17.306 -0.005 276 HG2 LYS 39 HG2 LYS 39 8.955 15.824 -2.159 277 HG3 LYS 39 HG3 LYS 39 7.637 15.046 -1.281 278 HD2 LYS 39 HD2 LYS 39 7.768 18.030 -1.565 279 HD3 LYS 39 HD3 LYS 39 7.076 17.021 -2.837 280 HE2 LYS 39 HE2 LYS 39 5.193 17.458 -1.620 281 HE3 LYS 39 HE3 LYS 39 5.739 15.992 -0.808 282 HZ1 LYS 39 HZ1 LYS 39 7.024 18.084 0.451 283 HZ2 LYS 39 HZ2 LYS 39 5.750 17.154 1.062 284 HZ3 LYS 39 HZ3 LYS 39 5.426 18.601 0.247 285 H LYS 40 H LYS 40 9.689 15.331 2.540 286 HA LYS 40 HA LYS 40 11.199 17.415 3.626 287 HB2 LYS 40 HB2 LYS 40 9.924 14.952 4.743 288 HB3 LYS 40 HB3 LYS 40 11.005 15.886 5.767 289 HG2 LYS 40 HG2 LYS 40 9.029 16.871 6.299 290 HG3 LYS 40 HG3 LYS 40 9.500 17.887 4.935 291 HD2 LYS 40 HD2 LYS 40 7.317 17.385 4.395 292 HD3 LYS 40 HD3 LYS 40 8.187 16.113 3.535 293 HE2 LYS 40 HE2 LYS 40 6.629 14.824 4.574 294 HE3 LYS 40 HE3 LYS 40 7.844 14.855 5.852 295 HZ1 LYS 40 HZ1 LYS 40 5.908 15.393 6.957 296 HZ2 LYS 40 HZ2 LYS 40 5.297 16.326 5.686 297 HZ3 LYS 40 HZ3 LYS 40 6.560 16.922 6.642 298 H CYS 41 H CYS 41 11.929 13.928 3.529 299 HA CYS 41 HA CYS 41 14.408 14.003 4.773 300 HB2 CYS 41 HB2 CYS 41 13.364 11.890 4.349 301 HB3 CYS 41 HB3 CYS 41 13.351 12.177 2.612 302 H GLN 42 H GLN 42 13.584 14.507 1.372 303 HA GLN 42 HA GLN 42 16.128 14.585 0.276 304 HB2 GLN 42 HB2 GLN 42 13.499 15.766 -0.437 305 HB3 GLN 42 HB3 GLN 42 14.915 16.435 -1.237 306 HG2 GLN 42 HG2 GLN 42 15.527 14.175 -1.991 307 HG3 GLN 42 HG3 GLN 42 14.057 13.551 -1.245 308 HE21 GLN 42 HE21 GLN 42 12.015 14.373 -2.049 309 HE22 GLN 42 HE22 GLN 42 11.886 14.835 -3.709 310 H ASP 43 H ASP 43 14.360 17.071 2.027 311 HA ASP 43 HA ASP 43 16.206 19.173 1.497 312 HB2 ASP 43 HB2 ASP 43 13.768 19.373 2.274 313 HB3 ASP 43 HB3 ASP 43 14.381 19.039 3.891 314 H LEU 44 H LEU 44 15.822 16.832 4.110 315 HA LEU 44 HA LEU 44 17.668 17.876 5.917 316 HB2 LEU 44 HB2 LEU 44 17.145 14.955 5.402 317 HB3 LEU 44 HB3 LEU 44 17.767 15.676 6.885 318 HG LEU 44 HG LEU 44 14.975 15.928 5.771 319 HD11 LEU 44 HD11 LEU 44 15.571 14.923 8.491 320 HD12 LEU 44 HD12 LEU 44 15.950 13.860 7.136 321 HD13 LEU 44 HD13 LEU 44 14.304 14.454 7.357 322 HD21 LEU 44 HD21 LEU 44 16.445 17.694 7.493 323 HD22 LEU 44 HD22 LEU 44 15.105 16.960 8.374 324 HD23 LEU 44 HD23 LEU 44 14.799 17.844 6.879 325 H LEU 45 H LEU 45 18.179 15.422 3.384 326 HA LEU 45 HA LEU 45 20.985 15.256 3.808 327 HB2 LEU 45 HB2 LEU 45 19.423 14.508 1.342 328 HB3 LEU 45 HB3 LEU 45 21.036 13.947 1.778 329 HG LEU 45 HG LEU 45 18.524 13.309 3.323 330 HD11 LEU 45 HD11 LEU 45 18.650 12.349 0.995 331 HD12 LEU 45 HD12 LEU 45 18.524 11.176 2.305 332 HD13 LEU 45 HD13 LEU 45 20.081 11.465 1.528 333 HD21 LEU 45 HD21 LEU 45 19.801 12.060 4.739 334 HD22 LEU 45 HD22 LEU 45 20.965 13.325 4.344 335 HD23 LEU 45 HD23 LEU 45 21.051 11.761 3.531 336 H HIS 46 H HIS 46 18.945 17.348 1.950 337 HA HIS 46 HA HIS 46 20.827 18.266 0.063 338 HB2 HIS 46 HB2 HIS 46 18.400 18.660 -0.140 339 HB3 HIS 46 HB3 HIS 46 18.465 19.742 1.248 340 HD1 HIS 46 HD1 HIS 46 17.724 21.805 -0.060 341 HD2 HIS 46 HD2 HIS 46 21.141 20.009 -1.595 342 HE1 HIS 46 HE1 HIS 46 18.649 23.439 -1.732 Start of MODEL 18 1 H1 ALA 1 H1 ALA 1 -0.271 0.022 0.356 2 HA ALA 1 HA ALA 1 1.288 1.507 -1.483 3 HB1 ALA 1 HB1 ALA 1 1.348 2.205 0.767 4 HB2 ALA 1 HB2 ALA 1 1.786 0.594 1.337 5 HB3 ALA 1 HB3 ALA 1 2.952 1.555 0.429 6 H ASP 2 H ASP 2 3.040 0.983 -2.663 7 HA ASP 2 HA ASP 2 3.956 -1.811 -2.532 8 HB2 ASP 2 HB2 ASP 2 3.871 0.172 -4.803 9 HB3 ASP 2 HB3 ASP 2 4.818 -1.311 -4.885 10 H ASN 3 H ASN 3 6.183 -2.274 -2.680 11 HA ASN 3 HA ASN 3 7.861 -0.204 -1.516 12 HB2 ASN 3 HB2 ASN 3 7.705 -2.735 -0.827 13 HB3 ASN 3 HB3 ASN 3 8.846 -2.961 -2.150 14 HD21 ASN 3 HD21 ASN 3 10.042 -3.745 -0.154 15 HD22 ASN 3 HD22 ASN 3 11.039 -2.581 0.642 16 H LYS 4 H LYS 4 9.142 1.042 -2.693 17 HA LYS 4 HA LYS 4 9.801 0.216 -5.431 18 HB2 LYS 4 HB2 LYS 4 10.112 2.953 -4.192 19 HB3 LYS 4 HB3 LYS 4 10.217 2.542 -5.899 20 HG2 LYS 4 HG2 LYS 4 8.082 3.136 -6.033 21 HG3 LYS 4 HG3 LYS 4 7.717 1.634 -5.180 22 HD2 LYS 4 HD2 LYS 4 7.768 2.781 -3.055 23 HD3 LYS 4 HD3 LYS 4 8.281 4.277 -3.838 24 HE2 LYS 4 HE2 LYS 4 6.112 4.072 -5.195 25 HE3 LYS 4 HE3 LYS 4 5.621 2.893 -3.980 26 HZ1 LYS 4 HZ1 LYS 4 6.558 5.059 -2.568 27 HZ2 LYS 4 HZ2 LYS 4 4.942 4.602 -2.768 28 HZ3 LYS 4 HZ3 LYS 4 5.638 5.728 -3.821 29 H CYS 5 H CYS 5 11.200 0.984 -2.343 30 HA CYS 5 HA CYS 5 13.845 1.483 -3.091 31 HB2 CYS 5 HB2 CYS 5 12.605 0.339 -0.600 32 HB3 CYS 5 HB3 CYS 5 14.351 0.510 -0.752 33 H GLU 6 H GLU 6 12.038 -1.470 -2.968 34 HA GLU 6 HA GLU 6 14.176 -3.301 -2.812 35 HB2 GLU 6 HB2 GLU 6 11.958 -4.085 -2.393 36 HB3 GLU 6 HB3 GLU 6 11.399 -3.537 -3.967 37 HG2 GLU 6 HG2 GLU 6 11.639 -5.928 -3.976 38 HG3 GLU 6 HG3 GLU 6 12.844 -5.208 -5.042 39 H ASN 7 H ASN 7 12.732 -1.556 -5.485 40 HA ASN 7 HA ASN 7 14.440 -2.970 -7.397 41 HB2 ASN 7 HB2 ASN 7 11.939 -2.520 -7.795 42 HB3 ASN 7 HB3 ASN 7 12.414 -0.848 -8.081 43 HD21 ASN 7 HD21 ASN 7 12.678 -0.369 -10.126 44 HD22 ASN 7 HD22 ASN 7 13.205 -1.444 -11.371 45 H SER 8 H SER 8 14.048 0.091 -5.809 46 HA SER 8 HA SER 8 16.103 1.313 -7.507 47 HB2 SER 8 HB2 SER 8 14.120 2.463 -5.546 48 HB3 SER 8 HB3 SER 8 15.463 3.410 -6.186 49 HG SER 8 HG SER 8 14.644 3.055 -8.270 50 H LEU 9 H LEU 9 18.109 0.916 -6.840 51 HA LEU 9 HA LEU 9 18.791 0.237 -4.170 52 HB2 LEU 9 HB2 LEU 9 20.999 0.063 -4.920 53 HB3 LEU 9 HB3 LEU 9 20.009 -0.404 -6.301 54 HG LEU 9 HG LEU 9 20.346 2.182 -6.886 55 HD11 LEU 9 HD11 LEU 9 22.272 1.630 -4.799 56 HD12 LEU 9 HD12 LEU 9 21.826 3.162 -5.548 57 HD13 LEU 9 HD13 LEU 9 23.052 2.140 -6.296 58 HD21 LEU 9 HD21 LEU 9 22.387 1.403 -8.209 59 HD22 LEU 9 HD22 LEU 9 20.868 0.548 -8.480 60 HD23 LEU 9 HD23 LEU 9 22.117 -0.172 -7.462 61 H ARG 10 H ARG 10 18.850 3.222 -6.016 62 HA ARG 10 HA ARG 10 20.366 4.726 -4.139 63 HB2 ARG 10 HB2 ARG 10 18.571 5.451 -6.438 64 HB3 ARG 10 HB3 ARG 10 19.238 6.693 -5.387 65 HG2 ARG 10 HG2 ARG 10 21.515 5.658 -5.909 66 HG3 ARG 10 HG3 ARG 10 20.685 4.820 -7.222 67 HD2 ARG 10 HD2 ARG 10 19.980 7.607 -7.210 68 HD3 ARG 10 HD3 ARG 10 21.733 7.420 -7.239 69 HE ARG 10 HE ARG 10 21.582 6.560 -9.364 70 HH11 ARG 10 HH11 ARG 10 18.413 6.698 -7.929 71 HH12 ARG 10 HH12 ARG 10 17.585 6.325 -9.405 72 HH21 ARG 10 HH21 ARG 10 20.504 6.069 -11.313 73 HH22 ARG 10 HH22 ARG 10 18.776 5.967 -11.330 74 H ARG 11 H ARG 11 16.939 4.086 -4.573 75 HA ARG 11 HA ARG 11 15.928 6.037 -2.825 76 HB2 ARG 11 HB2 ARG 11 14.697 4.469 -4.493 77 HB3 ARG 11 HB3 ARG 11 14.646 3.342 -3.145 78 HG2 ARG 11 HG2 ARG 11 12.625 4.410 -2.942 79 HG3 ARG 11 HG3 ARG 11 13.636 5.356 -1.847 80 HD2 ARG 11 HD2 ARG 11 12.481 6.961 -3.092 81 HD3 ARG 11 HD3 ARG 11 14.067 6.878 -3.858 82 HE ARG 11 HE ARG 11 12.095 5.154 -5.052 83 HH11 ARG 11 HH11 ARG 11 13.483 8.347 -5.020 84 HH12 ARG 11 HH12 ARG 11 13.004 8.713 -6.644 85 HH21 ARG 11 HH21 ARG 11 11.457 5.625 -7.191 86 HH22 ARG 11 HH22 ARG 11 11.850 7.165 -7.878 87 H GLU 12 H GLU 12 17.154 2.785 -2.261 88 HA GLU 12 HA GLU 12 16.351 2.656 0.472 89 HB2 GLU 12 HB2 GLU 12 16.727 0.594 -0.667 90 HB3 GLU 12 HB3 GLU 12 18.344 1.083 -1.155 91 HG2 GLU 12 HG2 GLU 12 19.255 0.621 0.880 92 HG3 GLU 12 HG3 GLU 12 17.754 0.937 1.748 93 H ILE 13 H ILE 13 19.499 3.217 -1.099 94 HA ILE 13 HA ILE 13 21.010 3.639 1.195 95 HB ILE 13 HB ILE 13 21.360 4.960 -1.499 96 HG12 ILE 13 HG12 ILE 13 22.701 2.481 -0.406 97 HG13 ILE 13 HG13 ILE 13 21.299 2.441 -1.469 98 HG21 ILE 13 HG21 ILE 13 23.843 4.780 -0.551 99 HG22 ILE 13 HG22 ILE 13 22.816 6.184 -0.263 100 HG23 ILE 13 HG23 ILE 13 22.981 4.943 0.979 101 HD11 ILE 13 HD11 ILE 13 23.594 4.025 -2.414 102 HD12 ILE 13 HD12 ILE 13 23.821 2.278 -2.337 103 HD13 ILE 13 HD13 ILE 13 22.505 2.955 -3.296 104 H ALA 14 H ALA 14 18.906 5.830 -0.564 105 HA ALA 14 HA ALA 14 19.724 8.204 0.770 106 HB1 ALA 14 HB1 ALA 14 17.805 7.464 -1.242 107 HB2 ALA 14 HB2 ALA 14 17.086 8.572 -0.073 108 HB3 ALA 14 HB3 ALA 14 18.557 9.029 -0.930 109 H CYS 15 H CYS 15 16.957 6.010 1.212 110 HA CYS 15 HA CYS 15 15.815 7.392 3.385 111 HB2 CYS 15 HB2 CYS 15 15.526 4.689 2.183 112 HB3 CYS 15 HB3 CYS 15 14.944 4.895 3.832 113 H GLY 16 H GLY 16 18.340 4.969 3.180 114 HA2 GLY 16 HA2 GLY 16 18.458 4.113 5.822 115 HA3 GLY 16 HA3 GLY 16 19.841 4.212 4.742 116 H GLN 17 H GLN 17 19.965 6.966 4.346 117 HA GLN 17 HA GLN 17 21.396 7.777 6.633 118 HB2 GLN 17 HB2 GLN 17 20.342 9.475 4.365 119 HB3 GLN 17 HB3 GLN 17 21.587 9.951 5.512 120 HG2 GLN 17 HG2 GLN 17 23.035 8.169 4.685 121 HG3 GLN 17 HG3 GLN 17 21.786 7.688 3.537 122 HE21 GLN 17 HE21 GLN 17 21.452 8.892 1.708 123 HE22 GLN 17 HE22 GLN 17 22.509 10.163 1.207 124 H CYS 18 H CYS 18 18.362 9.090 5.288 125 HA CYS 18 HA CYS 18 17.773 10.815 7.393 126 HB2 CYS 18 HB2 CYS 18 16.141 9.473 5.277 127 HB3 CYS 18 HB3 CYS 18 15.312 10.326 6.575 128 H ARG 19 H ARG 19 17.253 7.375 7.060 129 HA ARG 19 HA ARG 19 15.376 6.968 9.086 130 HB2 ARG 19 HB2 ARG 19 16.022 5.226 7.488 131 HB3 ARG 19 HB3 ARG 19 17.626 5.151 8.206 132 HG2 ARG 19 HG2 ARG 19 16.329 4.608 10.393 133 HG3 ARG 19 HG3 ARG 19 15.021 4.182 9.287 134 HD2 ARG 19 HD2 ARG 19 17.315 2.994 8.222 135 HD3 ARG 19 HD3 ARG 19 17.411 2.717 9.961 136 HE ARG 19 HE ARG 19 15.616 1.480 8.132 137 HH11 ARG 19 HH11 ARG 19 15.905 2.629 11.406 138 HH12 ARG 19 HH12 ARG 19 14.720 1.533 12.034 139 HH21 ARG 19 HH21 ARG 19 14.053 0.031 8.947 140 HH22 ARG 19 HH22 ARG 19 13.668 0.055 10.634 141 H ASP 20 H ASP 20 18.871 7.336 9.225 142 HA ASP 20 HA ASP 20 18.995 6.734 12.046 143 HB2 ASP 20 HB2 ASP 20 20.886 6.150 10.622 144 HB3 ASP 20 HB3 ASP 20 21.080 7.837 10.152 145 H LYS 21 H LYS 21 19.579 9.632 10.055 146 HA LYS 21 HA LYS 21 19.982 11.439 12.130 147 HB2 LYS 21 HB2 LYS 21 18.682 11.983 9.454 148 HB3 LYS 21 HB3 LYS 21 19.405 13.187 10.514 149 HG2 LYS 21 HG2 LYS 21 21.032 10.893 9.503 150 HG3 LYS 21 HG3 LYS 21 20.746 12.310 8.491 151 HD2 LYS 21 HD2 LYS 21 22.662 12.991 9.514 152 HD3 LYS 21 HD3 LYS 21 21.499 13.563 10.713 153 HE2 LYS 21 HE2 LYS 21 22.009 11.888 12.203 154 HE3 LYS 21 HE3 LYS 21 22.563 10.788 10.941 155 HZ1 LYS 21 HZ1 LYS 21 24.314 11.805 12.441 156 HZ2 LYS 21 HZ2 LYS 21 24.045 13.256 11.616 157 HZ3 LYS 21 HZ3 LYS 21 24.597 11.896 10.776 158 H VAL 22 H VAL 22 16.959 10.956 10.292 159 HA VAL 22 HA VAL 22 15.315 12.563 11.837 160 HB VAL 22 HB VAL 22 14.555 10.010 10.411 161 HG11 VAL 22 HG11 VAL 22 12.371 11.615 10.302 162 HG12 VAL 22 HG12 VAL 22 12.613 10.338 11.497 163 HG13 VAL 22 HG13 VAL 22 13.004 12.011 11.900 164 HG21 VAL 22 HG21 VAL 22 14.394 12.861 9.442 165 HG22 VAL 22 HG22 VAL 22 15.673 11.728 9.003 166 HG23 VAL 22 HG23 VAL 22 14.006 11.402 8.529 167 H LYS 23 H LYS 23 16.551 9.385 12.490 168 HA LYS 23 HA LYS 23 16.312 7.945 14.239 169 HB2 LYS 23 HB2 LYS 23 15.969 10.643 15.502 170 HB3 LYS 23 HB3 LYS 23 15.795 9.189 16.476 171 HG2 LYS 23 HG2 LYS 23 18.107 8.572 15.405 172 HG3 LYS 23 HG3 LYS 23 18.214 10.318 15.164 173 HD2 LYS 23 HD2 LYS 23 19.221 9.960 17.246 174 HD3 LYS 23 HD3 LYS 23 17.590 10.507 17.643 175 HE2 LYS 23 HE2 LYS 23 16.942 8.079 17.813 176 HE3 LYS 23 HE3 LYS 23 18.656 7.690 17.686 177 HZ1 LYS 23 HZ1 LYS 23 18.457 7.799 19.928 178 HZ2 LYS 23 HZ2 LYS 23 17.187 8.915 19.893 179 HZ3 LYS 23 HZ3 LYS 23 18.777 9.435 19.639 180 H THR 24 H THR 24 14.250 7.475 12.838 181 HA THR 24 HA THR 24 12.027 7.315 14.734 182 HB THR 24 HB THR 24 11.714 8.275 11.883 183 HG1 THR 24 HG1 THR 24 10.943 10.171 12.933 184 HG21 THR 24 HG21 THR 24 9.290 8.578 12.712 185 HG22 THR 24 HG22 THR 24 9.729 7.414 13.963 186 HG23 THR 24 HG23 THR 24 9.821 6.959 12.262 187 H ASP 25 H ASP 25 11.592 5.229 14.955 188 HA ASP 25 HA ASP 25 12.480 3.213 13.212 189 HB2 ASP 25 HB2 ASP 25 10.356 3.177 15.362 190 HB3 ASP 25 HB3 ASP 25 10.921 1.735 14.524 191 H GLY 26 H GLY 26 11.611 2.266 11.461 192 HA2 GLY 26 HA2 GLY 26 9.923 1.567 9.996 193 HA3 GLY 26 HA3 GLY 26 8.775 2.561 10.881 194 H TYR 27 H TYR 27 11.088 4.688 10.552 195 HA TYR 27 HA TYR 27 9.850 6.213 8.583 196 HB2 TYR 27 HB2 TYR 27 11.454 7.046 10.328 197 HB3 TYR 27 HB3 TYR 27 12.767 6.386 9.360 198 HD1 TYR 27 HD1 TYR 27 10.192 8.996 9.556 199 HD2 TYR 27 HD2 TYR 27 13.466 7.461 7.315 200 HE1 TYR 27 HE1 TYR 27 10.276 11.084 8.259 201 HE2 TYR 27 HE2 TYR 27 13.560 9.545 6.013 202 HH TYR 27 HH TYR 27 11.097 11.812 5.993 203 H PHE 28 H PHE 28 12.771 4.199 8.343 204 HA PHE 28 HA PHE 28 13.443 4.696 5.709 205 HB2 PHE 28 HB2 PHE 28 14.926 3.416 7.089 206 HB3 PHE 28 HB3 PHE 28 13.710 2.168 7.339 207 HD1 PHE 28 HD1 PHE 28 13.206 0.555 5.594 208 HD2 PHE 28 HD2 PHE 28 16.207 3.525 5.058 209 HE1 PHE 28 HE1 PHE 28 14.090 -0.692 3.666 210 HE2 PHE 28 HE2 PHE 28 17.096 2.283 3.128 211 HZ PHE 28 HZ PHE 28 16.038 0.171 2.431 212 H TYR 29 H TYR 29 11.171 2.293 6.989 213 HA TYR 29 HA TYR 29 10.488 1.270 4.405 214 HB2 TYR 29 HB2 TYR 29 10.260 -0.198 6.290 215 HB3 TYR 29 HB3 TYR 29 9.216 0.946 7.126 216 HD1 TYR 29 HD1 TYR 29 6.879 1.197 6.488 217 HD2 TYR 29 HD2 TYR 29 9.402 -1.595 4.502 218 HE1 TYR 29 HE1 TYR 29 4.899 0.105 5.521 219 HE2 TYR 29 HE2 TYR 29 7.429 -2.694 3.528 220 HH TYR 29 HH TYR 29 4.527 -2.534 4.585 221 H GLU 30 H GLU 30 9.420 3.896 6.369 222 HA GLU 30 HA GLU 30 6.837 4.197 5.180 223 HB2 GLU 30 HB2 GLU 30 7.316 5.083 7.408 224 HB3 GLU 30 HB3 GLU 30 8.527 6.164 6.734 225 HG2 GLU 30 HG2 GLU 30 6.682 7.195 5.368 226 HG3 GLU 30 HG3 GLU 30 5.551 6.255 6.340 227 H CYS 31 H CYS 31 9.883 6.023 4.861 228 HA CYS 31 HA CYS 31 8.998 7.695 2.778 229 HB2 CYS 31 HB2 CYS 31 11.431 8.106 2.385 230 HB3 CYS 31 HB3 CYS 31 10.941 8.305 4.064 231 H CYS 32 H CYS 32 10.232 4.448 2.806 232 HA CYS 32 HA CYS 32 10.990 4.274 0.085 233 HB2 CYS 32 HB2 CYS 32 10.420 2.332 2.272 234 HB3 CYS 32 HB3 CYS 32 10.422 1.725 0.619 235 H THR 33 H THR 33 7.938 4.211 1.686 236 HA THR 33 HA THR 33 6.630 3.567 -0.875 237 HB THR 33 HB THR 33 4.814 2.482 0.292 238 HG1 THR 33 HG1 THR 33 4.502 2.898 2.335 239 HG21 THR 33 HG21 THR 33 7.065 1.175 1.688 240 HG22 THR 33 HG22 THR 33 7.258 1.394 -0.052 241 HG23 THR 33 HG23 THR 33 5.874 0.501 0.577 242 H SER 34 H SER 34 7.387 6.122 0.605 243 HA SER 34 HA SER 34 4.737 7.373 0.388 244 HB2 SER 34 HB2 SER 34 6.768 7.843 2.581 245 HB3 SER 34 HB3 SER 34 5.364 8.873 2.299 246 HG SER 34 HG SER 34 5.518 6.483 3.564 247 H ASP 35 H ASP 35 5.000 8.461 -1.475 248 HA ASP 35 HA ASP 35 7.424 9.632 -2.338 249 HB2 ASP 35 HB2 ASP 35 4.568 9.789 -3.213 250 HB3 ASP 35 HB3 ASP 35 5.723 10.951 -3.860 251 H SER 36 H SER 36 4.748 10.808 -0.426 252 HA SER 36 HA SER 36 5.474 13.571 -0.591 253 HB2 SER 36 HB2 SER 36 3.826 12.399 1.635 254 HB3 SER 36 HB3 SER 36 3.688 13.982 0.871 255 HG SER 36 HG SER 36 2.196 12.028 0.316 256 H THR 37 H THR 37 6.056 10.953 1.701 257 HA THR 37 HA THR 37 7.276 12.525 3.709 258 HB THR 37 HB THR 37 7.648 9.586 3.100 259 HG1 THR 37 HG1 THR 37 5.879 11.005 4.823 260 HG21 THR 37 HG21 THR 37 8.313 9.474 5.515 261 HG22 THR 37 HG22 THR 37 8.382 11.237 5.516 262 HG23 THR 37 HG23 THR 37 9.466 10.312 4.478 263 H PHE 38 H PHE 38 8.426 11.207 0.717 264 HA PHE 38 HA PHE 38 11.192 11.198 1.266 265 HB2 PHE 38 HB2 PHE 38 9.856 10.204 -0.747 266 HB3 PHE 38 HB3 PHE 38 10.109 11.790 -1.468 267 HD1 PHE 38 HD1 PHE 38 12.067 9.144 0.290 268 HD2 PHE 38 HD2 PHE 38 11.949 12.064 -2.805 269 HE1 PHE 38 HE1 PHE 38 14.306 8.443 -0.452 270 HE2 PHE 38 HE2 PHE 38 14.188 11.368 -3.552 271 HZ PHE 38 HZ PHE 38 15.369 9.556 -2.374 272 H LYS 39 H LYS 39 8.988 13.703 0.169 273 HA LYS 39 HA LYS 39 10.780 15.631 -0.694 274 HB2 LYS 39 HB2 LYS 39 8.037 15.666 0.436 275 HB3 LYS 39 HB3 LYS 39 8.908 17.194 0.437 276 HG2 LYS 39 HG2 LYS 39 7.913 17.354 -1.591 277 HG3 LYS 39 HG3 LYS 39 9.377 16.496 -2.077 278 HD2 LYS 39 HD2 LYS 39 7.919 15.073 -3.042 279 HD3 LYS 39 HD3 LYS 39 7.778 14.418 -1.409 280 HE2 LYS 39 HE2 LYS 39 5.961 16.411 -2.752 281 HE3 LYS 39 HE3 LYS 39 5.572 14.761 -2.271 282 HZ1 LYS 39 HZ1 LYS 39 4.669 16.286 -0.681 283 HZ2 LYS 39 HZ2 LYS 39 6.168 17.036 -0.460 284 HZ3 LYS 39 HZ3 LYS 39 5.937 15.441 0.053 285 H LYS 40 H LYS 40 9.468 15.204 2.592 286 HA LYS 40 HA LYS 40 10.876 17.250 3.839 287 HB2 LYS 40 HB2 LYS 40 9.751 14.644 4.813 288 HB3 LYS 40 HB3 LYS 40 10.669 15.675 5.903 289 HG2 LYS 40 HG2 LYS 40 8.527 16.369 6.320 290 HG3 LYS 40 HG3 LYS 40 9.026 17.526 5.084 291 HD2 LYS 40 HD2 LYS 40 7.907 16.216 3.372 292 HD3 LYS 40 HD3 LYS 40 7.465 14.994 4.567 293 HE2 LYS 40 HE2 LYS 40 6.596 17.880 4.667 294 HE3 LYS 40 HE3 LYS 40 5.623 16.568 4.002 295 HZ1 LYS 40 HZ1 LYS 40 6.601 16.015 6.642 296 HZ2 LYS 40 HZ2 LYS 40 5.028 15.905 6.028 297 HZ3 LYS 40 HZ3 LYS 40 5.615 17.390 6.588 298 H CYS 41 H CYS 41 11.765 13.810 3.572 299 HA CYS 41 HA CYS 41 14.228 13.976 4.876 300 HB2 CYS 41 HB2 CYS 41 13.269 11.823 4.443 301 HB3 CYS 41 HB3 CYS 41 13.256 12.113 2.707 302 H GLN 42 H GLN 42 13.370 14.541 1.503 303 HA GLN 42 HA GLN 42 15.937 14.707 0.421 304 HB2 GLN 42 HB2 GLN 42 13.259 15.767 -0.333 305 HB3 GLN 42 HB3 GLN 42 14.664 16.448 -1.143 306 HG2 GLN 42 HG2 GLN 42 15.283 13.932 -1.515 307 HG3 GLN 42 HG3 GLN 42 13.555 13.690 -1.261 308 HE21 GLN 42 HE21 GLN 42 14.959 13.156 -3.657 309 HE22 GLN 42 HE22 GLN 42 14.332 14.202 -4.881 310 H ASP 43 H ASP 43 14.036 17.057 2.199 311 HA ASP 43 HA ASP 43 15.714 19.291 1.649 312 HB2 ASP 43 HB2 ASP 43 13.323 19.423 2.420 313 HB3 ASP 43 HB3 ASP 43 13.872 18.923 4.017 314 H LEU 44 H LEU 44 15.538 16.928 4.270 315 HA LEU 44 HA LEU 44 17.390 18.103 6.005 316 HB2 LEU 44 HB2 LEU 44 17.038 15.142 5.622 317 HB3 LEU 44 HB3 LEU 44 17.532 15.994 7.084 318 HG LEU 44 HG LEU 44 14.782 15.954 5.846 319 HD11 LEU 44 HD11 LEU 44 15.517 15.079 8.610 320 HD12 LEU 44 HD12 LEU 44 15.714 13.986 7.240 321 HD13 LEU 44 HD13 LEU 44 14.120 14.634 7.628 322 HD21 LEU 44 HD21 LEU 44 14.516 17.134 8.285 323 HD22 LEU 44 HD22 LEU 44 14.583 17.996 6.748 324 HD23 LEU 44 HD23 LEU 44 16.042 17.816 7.723 325 H LEU 45 H LEU 45 17.899 15.593 3.528 326 HA LEU 45 HA LEU 45 20.692 15.425 3.862 327 HB2 LEU 45 HB2 LEU 45 19.085 14.844 1.380 328 HB3 LEU 45 HB3 LEU 45 20.707 14.255 1.741 329 HG LEU 45 HG LEU 45 18.308 13.544 3.415 330 HD11 LEU 45 HD11 LEU 45 19.209 12.470 0.813 331 HD12 LEU 45 HD12 LEU 45 17.601 12.502 1.536 332 HD13 LEU 45 HD13 LEU 45 18.776 11.294 2.054 333 HD21 LEU 45 HD21 LEU 45 19.695 12.227 4.588 334 HD22 LEU 45 HD22 LEU 45 20.961 13.270 3.939 335 HD23 LEU 45 HD23 LEU 45 20.599 11.730 3.158 336 H HIS 46 H HIS 46 18.675 17.665 2.163 337 HA HIS 46 HA HIS 46 20.972 18.796 0.739 338 HB2 HIS 46 HB2 HIS 46 18.005 19.012 0.430 339 HB3 HIS 46 HB3 HIS 46 19.019 20.325 -0.162 340 HD1 HIS 46 HD1 HIS 46 18.914 16.532 -0.520 341 HD2 HIS 46 HD2 HIS 46 19.766 19.949 -2.725 342 HE1 HIS 46 HE1 HIS 46 19.438 15.720 -2.842 Start of MODEL 19 1 H1 ALA 1 H1 ALA 1 0.384 -2.827 0.779 2 HA ALA 1 HA ALA 1 1.918 -1.075 -0.508 3 HB1 ALA 1 HB1 ALA 1 3.443 -1.576 1.794 4 HB2 ALA 1 HB2 ALA 1 2.161 -0.381 1.586 5 HB3 ALA 1 HB3 ALA 1 1.778 -1.987 2.207 6 H ASP 2 H ASP 2 3.558 -1.176 -1.880 7 HA ASP 2 HA ASP 2 5.451 -3.422 -1.652 8 HB2 ASP 2 HB2 ASP 2 5.006 -1.794 -4.147 9 HB3 ASP 2 HB3 ASP 2 5.749 -3.384 -3.996 10 H ASN 3 H ASN 3 7.495 -2.968 -1.165 11 HA ASN 3 HA ASN 3 8.335 -0.315 -0.625 12 HB2 ASN 3 HB2 ASN 3 9.557 -3.018 -0.512 13 HB3 ASN 3 HB3 ASN 3 10.667 -1.655 -0.622 14 HD21 ASN 3 HD21 ASN 3 10.253 -3.505 1.567 15 HD22 ASN 3 HD22 ASN 3 9.796 -2.550 2.932 16 H LYS 4 H LYS 4 8.087 0.849 -2.558 17 HA LYS 4 HA LYS 4 9.078 0.190 -5.059 18 HB2 LYS 4 HB2 LYS 4 8.947 2.955 -3.840 19 HB3 LYS 4 HB3 LYS 4 9.022 2.582 -5.558 20 HG2 LYS 4 HG2 LYS 4 6.803 1.406 -3.977 21 HG3 LYS 4 HG3 LYS 4 6.745 3.132 -4.342 22 HD2 LYS 4 HD2 LYS 4 7.348 1.192 -6.530 23 HD3 LYS 4 HD3 LYS 4 5.681 1.387 -5.983 24 HE2 LYS 4 HE2 LYS 4 7.407 3.725 -6.753 25 HE3 LYS 4 HE3 LYS 4 6.444 2.838 -7.934 26 HZ1 LYS 4 HZ1 LYS 4 5.578 4.622 -5.790 27 HZ2 LYS 4 HZ2 LYS 4 4.582 3.300 -6.143 28 HZ3 LYS 4 HZ3 LYS 4 4.955 4.425 -7.351 29 H CYS 5 H CYS 5 10.757 1.326 -2.236 30 HA CYS 5 HA CYS 5 13.103 2.299 -3.409 31 HB2 CYS 5 HB2 CYS 5 14.164 1.774 -1.208 32 HB3 CYS 5 HB3 CYS 5 12.666 2.689 -1.073 33 H GLU 6 H GLU 6 11.928 -0.920 -3.028 34 HA GLU 6 HA GLU 6 14.391 -2.308 -3.149 35 HB2 GLU 6 HB2 GLU 6 11.552 -3.085 -3.779 36 HB3 GLU 6 HB3 GLU 6 12.886 -4.207 -4.010 37 HG2 GLU 6 HG2 GLU 6 12.260 -2.858 -1.397 38 HG3 GLU 6 HG3 GLU 6 11.674 -4.457 -1.852 39 H ASN 7 H ASN 7 12.412 -0.780 -5.544 40 HA ASN 7 HA ASN 7 13.691 -2.137 -7.763 41 HB2 ASN 7 HB2 ASN 7 11.576 -0.009 -7.541 42 HB3 ASN 7 HB3 ASN 7 12.323 -0.389 -9.090 43 HD21 ASN 7 HD21 ASN 7 12.418 -2.856 -9.486 44 HD22 ASN 7 HD22 ASN 7 10.938 -3.700 -9.197 45 H SER 8 H SER 8 13.984 0.841 -5.994 46 HA SER 8 HA SER 8 16.067 1.741 -7.874 47 HB2 SER 8 HB2 SER 8 14.042 3.213 -6.258 48 HB3 SER 8 HB3 SER 8 15.615 3.977 -6.486 49 HG SER 8 HG SER 8 15.191 3.377 -8.822 50 H LEU 9 H LEU 9 18.013 1.199 -7.143 51 HA LEU 9 HA LEU 9 18.664 0.520 -4.517 52 HB2 LEU 9 HB2 LEU 9 20.886 0.401 -5.218 53 HB3 LEU 9 HB3 LEU 9 19.943 0.038 -6.662 54 HG LEU 9 HG LEU 9 20.283 2.651 -7.056 55 HD11 LEU 9 HD11 LEU 9 22.768 3.030 -6.435 56 HD12 LEU 9 HD12 LEU 9 22.465 1.820 -5.189 57 HD13 LEU 9 HD13 LEU 9 21.522 3.309 -5.219 58 HD21 LEU 9 HD21 LEU 9 20.910 0.802 -8.566 59 HD22 LEU 9 HD22 LEU 9 22.403 0.590 -7.651 60 HD23 LEU 9 HD23 LEU 9 22.113 2.092 -8.531 61 H ARG 10 H ARG 10 18.729 3.615 -6.170 62 HA ARG 10 HA ARG 10 20.171 5.011 -4.151 63 HB2 ARG 10 HB2 ARG 10 18.482 5.846 -6.488 64 HB3 ARG 10 HB3 ARG 10 19.048 7.039 -5.326 65 HG2 ARG 10 HG2 ARG 10 21.300 5.527 -5.984 66 HG3 ARG 10 HG3 ARG 10 20.449 5.800 -7.506 67 HD2 ARG 10 HD2 ARG 10 21.673 7.714 -7.446 68 HD3 ARG 10 HD3 ARG 10 20.276 8.259 -6.517 69 HE ARG 10 HE ARG 10 22.097 7.167 -4.721 70 HH11 ARG 10 HH11 ARG 10 21.900 9.850 -6.930 71 HH12 ARG 10 HH12 ARG 10 22.963 10.859 -6.005 72 HH21 ARG 10 HH21 ARG 10 23.498 8.485 -3.494 73 HH22 ARG 10 HH22 ARG 10 23.872 10.080 -4.051 74 H ARG 11 H ARG 11 16.765 4.396 -4.770 75 HA ARG 11 HA ARG 11 15.678 6.226 -2.939 76 HB2 ARG 11 HB2 ARG 11 14.325 5.108 -4.641 77 HB3 ARG 11 HB3 ARG 11 14.592 3.558 -3.855 78 HG2 ARG 11 HG2 ARG 11 12.462 4.182 -3.170 79 HG3 ARG 11 HG3 ARG 11 13.490 4.619 -1.805 80 HD2 ARG 11 HD2 ARG 11 12.281 6.543 -1.993 81 HD3 ARG 11 HD3 ARG 11 13.604 6.924 -3.094 82 HE ARG 11 HE ARG 11 11.431 5.654 -4.434 83 HH11 ARG 11 HH11 ARG 11 12.546 8.696 -3.159 84 HH12 ARG 11 HH12 ARG 11 11.589 9.650 -4.243 85 HH21 ARG 11 HH21 ARG 11 10.166 6.900 -5.867 86 HH22 ARG 11 HH22 ARG 11 10.235 8.627 -5.783 87 H GLU 12 H GLU 12 16.727 2.868 -2.552 88 HA GLU 12 HA GLU 12 15.887 2.657 0.164 89 HB2 GLU 12 HB2 GLU 12 16.118 0.637 -1.086 90 HB3 GLU 12 HB3 GLU 12 17.775 1.023 -1.527 91 HG2 GLU 12 HG2 GLU 12 18.605 0.455 0.540 92 HG3 GLU 12 HG3 GLU 12 17.060 0.712 1.348 93 H ILE 13 H ILE 13 19.086 3.057 -1.353 94 HA ILE 13 HA ILE 13 20.572 3.263 1.003 95 HB ILE 13 HB ILE 13 21.128 4.580 -1.659 96 HG12 ILE 13 HG12 ILE 13 22.341 2.026 -0.627 97 HG13 ILE 13 HG13 ILE 13 20.819 2.018 -1.512 98 HG21 ILE 13 HG21 ILE 13 22.505 5.636 -0.061 99 HG22 ILE 13 HG22 ILE 13 22.846 4.115 0.763 100 HG23 ILE 13 HG23 ILE 13 23.519 4.421 -0.838 101 HD11 ILE 13 HD11 ILE 13 22.362 1.606 -3.166 102 HD12 ILE 13 HD12 ILE 13 22.147 3.353 -3.292 103 HD13 ILE 13 HD13 ILE 13 23.560 2.695 -2.467 104 H ALA 14 H ALA 14 18.734 5.666 -0.777 105 HA ALA 14 HA ALA 14 19.737 7.936 0.613 106 HB1 ALA 14 HB1 ALA 14 18.766 8.401 -1.460 107 HB2 ALA 14 HB2 ALA 14 17.321 7.456 -1.099 108 HB3 ALA 14 HB3 ALA 14 17.589 9.000 -0.290 109 H CYS 15 H CYS 15 17.026 5.747 1.123 110 HA CYS 15 HA CYS 15 15.853 7.282 3.232 111 HB2 CYS 15 HB2 CYS 15 15.391 4.625 1.989 112 HB3 CYS 15 HB3 CYS 15 14.817 4.836 3.640 113 H GLY 16 H GLY 16 18.182 4.662 3.037 114 HA2 GLY 16 HA2 GLY 16 18.221 3.770 5.657 115 HA3 GLY 16 HA3 GLY 16 19.630 3.817 4.607 116 H GLN 17 H GLN 17 19.939 6.552 4.276 117 HA GLN 17 HA GLN 17 21.332 7.234 6.633 118 HB2 GLN 17 HB2 GLN 17 20.496 9.069 4.382 119 HB3 GLN 17 HB3 GLN 17 21.779 9.364 5.548 120 HG2 GLN 17 HG2 GLN 17 22.851 7.233 4.643 121 HG3 GLN 17 HG3 GLN 17 21.710 7.378 3.307 122 HE21 GLN 17 HE21 GLN 17 22.286 8.581 1.637 123 HE22 GLN 17 HE22 GLN 17 23.585 9.719 1.612 124 H CYS 18 H CYS 18 18.409 8.679 5.188 125 HA CYS 18 HA CYS 18 17.852 10.482 7.235 126 HB2 CYS 18 HB2 CYS 18 16.122 9.104 5.198 127 HB3 CYS 18 HB3 CYS 18 15.419 10.191 6.392 128 H ARG 19 H ARG 19 17.196 7.059 6.980 129 HA ARG 19 HA ARG 19 15.270 6.795 8.991 130 HB2 ARG 19 HB2 ARG 19 15.767 4.969 7.482 131 HB3 ARG 19 HB3 ARG 19 17.415 4.869 8.087 132 HG2 ARG 19 HG2 ARG 19 16.458 4.285 10.328 133 HG3 ARG 19 HG3 ARG 19 14.881 4.170 9.544 134 HD2 ARG 19 HD2 ARG 19 16.309 2.618 7.892 135 HD3 ARG 19 HD3 ARG 19 17.228 2.377 9.378 136 HE ARG 19 HE ARG 19 14.663 1.310 8.768 137 HH11 ARG 19 HH11 ARG 19 16.622 2.522 11.379 138 HH12 ARG 19 HH12 ARG 19 15.804 1.596 12.595 139 HH21 ARG 19 HH21 ARG 19 13.580 0.087 10.359 140 HH22 ARG 19 HH22 ARG 19 14.075 0.211 12.013 141 H ASP 20 H ASP 20 18.780 6.975 9.154 142 HA ASP 20 HA ASP 20 18.847 6.428 11.989 143 HB2 ASP 20 HB2 ASP 20 20.893 7.085 9.901 144 HB3 ASP 20 HB3 ASP 20 21.311 7.243 11.605 145 H LYS 21 H LYS 21 19.518 9.248 9.921 146 HA LYS 21 HA LYS 21 20.038 11.080 11.962 147 HB2 LYS 21 HB2 LYS 21 18.721 11.694 9.312 148 HB3 LYS 21 HB3 LYS 21 19.635 12.808 10.320 149 HG2 LYS 21 HG2 LYS 21 21.541 11.019 9.964 150 HG3 LYS 21 HG3 LYS 21 20.593 10.649 8.522 151 HD2 LYS 21 HD2 LYS 21 21.195 13.502 9.112 152 HD3 LYS 21 HD3 LYS 21 22.503 12.484 8.505 153 HE2 LYS 21 HE2 LYS 21 21.635 13.244 6.530 154 HE3 LYS 21 HE3 LYS 21 20.680 11.777 6.741 155 HZ1 LYS 21 HZ1 LYS 21 19.156 13.516 8.029 156 HZ2 LYS 21 HZ2 LYS 21 18.997 13.208 6.373 157 HZ3 LYS 21 HZ3 LYS 21 19.861 14.563 6.902 158 H VAL 22 H VAL 22 16.998 10.732 10.121 159 HA VAL 22 HA VAL 22 15.435 12.443 11.630 160 HB VAL 22 HB VAL 22 14.545 9.895 10.271 161 HG11 VAL 22 HG11 VAL 22 12.596 10.342 11.276 162 HG12 VAL 22 HG12 VAL 22 13.106 11.965 11.746 163 HG13 VAL 22 HG13 VAL 22 12.468 11.673 10.127 164 HG21 VAL 22 HG21 VAL 22 14.537 12.721 9.221 165 HG22 VAL 22 HG22 VAL 22 15.754 11.510 8.817 166 HG23 VAL 22 HG23 VAL 22 14.072 11.260 8.349 167 H LYS 23 H LYS 23 16.479 9.202 12.342 168 HA LYS 23 HA LYS 23 16.182 7.827 14.133 169 HB2 LYS 23 HB2 LYS 23 15.919 10.558 15.359 170 HB3 LYS 23 HB3 LYS 23 15.763 9.109 16.344 171 HG2 LYS 23 HG2 LYS 23 18.023 8.417 15.435 172 HG3 LYS 23 HG3 LYS 23 18.160 10.061 14.807 173 HD2 LYS 23 HD2 LYS 23 17.534 10.717 17.269 174 HD3 LYS 23 HD3 LYS 23 18.135 9.098 17.632 175 HE2 LYS 23 HE2 LYS 23 20.226 9.715 16.372 176 HE3 LYS 23 HE3 LYS 23 19.620 11.370 16.324 177 HZ1 LYS 23 HZ1 LYS 23 20.953 10.031 18.424 178 HZ2 LYS 23 HZ2 LYS 23 19.429 10.535 18.957 179 HZ3 LYS 23 HZ3 LYS 23 20.514 11.661 18.314 180 H THR 24 H THR 24 14.088 7.470 12.711 181 HA THR 24 HA THR 24 11.860 7.447 14.612 182 HB THR 24 HB THR 24 11.602 8.362 11.741 183 HG1 THR 24 HG1 THR 24 11.154 9.724 14.208 184 HG21 THR 24 HG21 THR 24 9.506 7.602 11.866 185 HG22 THR 24 HG22 THR 24 9.216 8.824 13.104 186 HG23 THR 24 HG23 THR 24 9.691 7.192 13.571 187 H ASP 25 H ASP 25 11.320 5.390 14.874 188 HA ASP 25 HA ASP 25 12.103 3.301 13.162 189 HB2 ASP 25 HB2 ASP 25 9.792 3.138 15.091 190 HB3 ASP 25 HB3 ASP 25 10.890 1.853 14.594 191 H GLY 26 H GLY 26 11.173 2.364 11.437 192 HA2 GLY 26 HA2 GLY 26 9.439 1.722 9.999 193 HA3 GLY 26 HA3 GLY 26 8.348 2.786 10.876 194 H TYR 27 H TYR 27 10.790 4.771 10.471 195 HA TYR 27 HA TYR 27 9.590 6.301 8.459 196 HB2 TYR 27 HB2 TYR 27 11.161 7.159 10.207 197 HB3 TYR 27 HB3 TYR 27 12.487 6.417 9.319 198 HD1 TYR 27 HD1 TYR 27 9.911 9.056 9.210 199 HD2 TYR 27 HD2 TYR 27 13.386 7.442 7.360 200 HE1 TYR 27 HE1 TYR 27 10.114 11.086 7.835 201 HE2 TYR 27 HE2 TYR 27 13.599 9.467 5.980 202 HH TYR 27 HH TYR 27 11.642 12.286 6.539 203 H PHE 28 H PHE 28 12.349 4.081 8.339 204 HA PHE 28 HA PHE 28 13.084 4.542 5.673 205 HB2 PHE 28 HB2 PHE 28 14.588 3.355 7.113 206 HB3 PHE 28 HB3 PHE 28 13.390 2.104 7.430 207 HD1 PHE 28 HD1 PHE 28 15.754 3.450 4.970 208 HD2 PHE 28 HD2 PHE 28 13.012 0.324 5.877 209 HE1 PHE 28 HE1 PHE 28 16.655 2.124 3.104 210 HE2 PHE 28 HE2 PHE 28 13.909 -1.008 4.013 211 HZ PHE 28 HZ PHE 28 15.733 -0.109 2.624 212 H TYR 29 H TYR 29 10.789 2.253 7.092 213 HA TYR 29 HA TYR 29 10.140 1.023 4.590 214 HB2 TYR 29 HB2 TYR 29 9.888 -0.199 6.693 215 HB3 TYR 29 HB3 TYR 29 8.690 0.966 7.246 216 HD1 TYR 29 HD1 TYR 29 9.271 -1.219 4.261 217 HD2 TYR 29 HD2 TYR 29 6.490 0.311 7.095 218 HE1 TYR 29 HE1 TYR 29 7.491 -2.571 3.236 219 HE2 TYR 29 HE2 TYR 29 4.703 -1.038 6.078 220 HH TYR 29 HH TYR 29 4.638 -3.251 4.676 221 H GLU 30 H GLU 30 9.029 3.792 6.345 222 HA GLU 30 HA GLU 30 6.503 4.026 5.020 223 HB2 GLU 30 HB2 GLU 30 7.000 5.013 7.257 224 HB3 GLU 30 HB3 GLU 30 8.073 6.162 6.470 225 HG2 GLU 30 HG2 GLU 30 6.086 7.333 6.779 226 HG3 GLU 30 HG3 GLU 30 6.052 6.850 5.084 227 H CYS 31 H CYS 31 9.565 5.836 4.769 228 HA CYS 31 HA CYS 31 8.813 7.435 2.594 229 HB2 CYS 31 HB2 CYS 31 11.201 7.865 2.302 230 HB3 CYS 31 HB3 CYS 31 10.773 7.903 4.009 231 H CYS 32 H CYS 32 9.925 4.147 2.761 232 HA CYS 32 HA CYS 32 10.826 3.789 0.137 233 HB2 CYS 32 HB2 CYS 32 9.838 2.019 2.305 234 HB3 CYS 32 HB3 CYS 32 9.828 1.351 0.676 235 H THR 33 H THR 33 7.629 4.085 1.430 236 HA THR 33 HA THR 33 6.538 3.711 -1.277 237 HB THR 33 HB THR 33 4.598 2.583 -0.460 238 HG1 THR 33 HG1 THR 33 4.608 2.070 1.916 239 HG21 THR 33 HG21 THR 33 6.919 1.362 -0.613 240 HG22 THR 33 HG22 THR 33 5.509 0.525 0.035 241 HG23 THR 33 HG23 THR 33 6.712 1.202 1.131 242 H SER 34 H SER 34 7.285 6.043 0.538 243 HA SER 34 HA SER 34 4.724 7.464 0.261 244 HB2 SER 34 HB2 SER 34 5.186 6.932 2.656 245 HB3 SER 34 HB3 SER 34 6.681 7.859 2.537 246 HG SER 34 HG SER 34 4.521 8.870 3.280 247 H ASP 35 H ASP 35 5.235 8.555 -1.582 248 HA ASP 35 HA ASP 35 7.717 9.685 -2.210 249 HB2 ASP 35 HB2 ASP 35 5.080 10.809 -3.143 250 HB3 ASP 35 HB3 ASP 35 6.620 10.788 -3.998 251 H SER 36 H SER 36 4.929 11.014 -0.504 252 HA SER 36 HA SER 36 5.806 13.681 -0.367 253 HB2 SER 36 HB2 SER 36 3.492 12.645 0.220 254 HB3 SER 36 HB3 SER 36 4.187 12.410 1.824 255 HG SER 36 HG SER 36 4.139 14.504 2.165 256 H THR 37 H THR 37 6.201 10.977 1.900 257 HA THR 37 HA THR 37 7.561 12.364 3.911 258 HB THR 37 HB THR 37 7.855 9.456 3.133 259 HG1 THR 37 HG1 THR 37 6.214 10.657 5.132 260 HG21 THR 37 HG21 THR 37 8.579 9.144 5.471 261 HG22 THR 37 HG22 THR 37 8.546 10.893 5.698 262 HG23 THR 37 HG23 THR 37 9.686 10.173 4.563 263 H PHE 38 H PHE 38 8.633 11.189 0.832 264 HA PHE 38 HA PHE 38 11.420 11.148 1.392 265 HB2 PHE 38 HB2 PHE 38 10.065 10.102 -0.595 266 HB3 PHE 38 HB3 PHE 38 10.347 11.664 -1.357 267 HD1 PHE 38 HD1 PHE 38 12.030 8.725 0.125 268 HD2 PHE 38 HD2 PHE 38 12.423 12.186 -2.321 269 HE1 PHE 38 HE1 PHE 38 14.264 7.970 -0.579 270 HE2 PHE 38 HE2 PHE 38 14.656 11.437 -3.029 271 HZ PHE 38 HZ PHE 38 15.580 9.326 -2.159 272 H LYS 39 H LYS 39 9.168 13.617 0.374 273 HA LYS 39 HA LYS 39 10.850 15.548 -0.653 274 HB2 LYS 39 HB2 LYS 39 8.408 15.898 1.094 275 HB3 LYS 39 HB3 LYS 39 9.182 17.204 0.205 276 HG2 LYS 39 HG2 LYS 39 8.723 16.025 -1.898 277 HG3 LYS 39 HG3 LYS 39 7.909 14.749 -0.990 278 HD2 LYS 39 HD2 LYS 39 6.303 16.413 -0.139 279 HD3 LYS 39 HD3 LYS 39 7.100 17.655 -1.107 280 HE2 LYS 39 HE2 LYS 39 6.358 16.748 -3.109 281 HE3 LYS 39 HE3 LYS 39 6.083 15.157 -2.401 282 HZ1 LYS 39 HZ1 LYS 39 4.450 17.061 -1.114 283 HZ2 LYS 39 HZ2 LYS 39 3.988 15.701 -2.008 284 HZ3 LYS 39 HZ3 LYS 39 4.227 17.184 -2.787 285 H LYS 40 H LYS 40 9.920 15.106 2.758 286 HA LYS 40 HA LYS 40 11.550 17.161 3.779 287 HB2 LYS 40 HB2 LYS 40 10.177 14.776 4.939 288 HB3 LYS 40 HB3 LYS 40 11.370 15.617 5.920 289 HG2 LYS 40 HG2 LYS 40 9.180 16.459 6.425 290 HG3 LYS 40 HG3 LYS 40 10.111 17.713 5.603 291 HD2 LYS 40 HD2 LYS 40 8.937 17.388 3.576 292 HD3 LYS 40 HD3 LYS 40 8.228 15.875 4.144 293 HE2 LYS 40 HE2 LYS 40 6.530 17.542 4.248 294 HE3 LYS 40 HE3 LYS 40 7.034 17.199 5.902 295 HZ1 LYS 40 HZ1 LYS 40 7.864 19.526 4.256 296 HZ2 LYS 40 HZ2 LYS 40 8.458 19.180 5.802 297 HZ3 LYS 40 HZ3 LYS 40 6.822 19.557 5.589 298 H CYS 41 H CYS 41 12.100 13.657 3.522 299 HA CYS 41 HA CYS 41 14.623 13.572 4.703 300 HB2 CYS 41 HB2 CYS 41 13.437 11.529 4.270 301 HB3 CYS 41 HB3 CYS 41 13.405 11.851 2.539 302 H GLN 42 H GLN 42 13.643 14.548 1.502 303 HA GLN 42 HA GLN 42 16.206 14.437 0.288 304 HB2 GLN 42 HB2 GLN 42 13.586 15.700 -0.382 305 HB3 GLN 42 HB3 GLN 42 15.018 16.232 -1.251 306 HG2 GLN 42 HG2 GLN 42 15.446 13.954 -1.979 307 HG3 GLN 42 HG3 GLN 42 14.041 13.391 -1.075 308 HE21 GLN 42 HE21 GLN 42 15.072 14.055 -4.061 309 HE22 GLN 42 HE22 GLN 42 13.587 14.513 -4.815 310 H ASP 43 H ASP 43 14.486 16.877 2.130 311 HA ASP 43 HA ASP 43 16.261 19.023 1.552 312 HB2 ASP 43 HB2 ASP 43 13.832 19.002 2.588 313 HB3 ASP 43 HB3 ASP 43 14.716 18.921 4.110 314 H LEU 44 H LEU 44 16.015 16.711 4.228 315 HA LEU 44 HA LEU 44 18.010 17.745 5.869 316 HB2 LEU 44 HB2 LEU 44 17.436 14.817 5.471 317 HB3 LEU 44 HB3 LEU 44 18.106 15.593 6.905 318 HG LEU 44 HG LEU 44 15.279 15.826 5.880 319 HD11 LEU 44 HD11 LEU 44 14.634 14.516 7.690 320 HD12 LEU 44 HD12 LEU 44 16.165 14.751 8.532 321 HD13 LEU 44 HD13 LEU 44 16.093 13.718 7.104 322 HD21 LEU 44 HD21 LEU 44 15.188 16.948 8.302 323 HD22 LEU 44 HD22 LEU 44 15.457 17.877 6.827 324 HD23 LEU 44 HD23 LEU 44 16.825 17.414 7.839 325 H LEU 45 H LEU 45 18.292 15.227 3.364 326 HA LEU 45 HA LEU 45 21.077 14.895 3.594 327 HB2 LEU 45 HB2 LEU 45 19.291 14.429 1.211 328 HB3 LEU 45 HB3 LEU 45 20.935 13.820 1.391 329 HG LEU 45 HG LEU 45 18.517 13.015 3.004 330 HD11 LEU 45 HD11 LEU 45 18.947 10.811 2.004 331 HD12 LEU 45 HD12 LEU 45 20.237 11.518 1.032 332 HD13 LEU 45 HD13 LEU 45 18.569 12.035 0.791 333 HD21 LEU 45 HD21 LEU 45 21.364 12.050 3.249 334 HD22 LEU 45 HD22 LEU 45 19.973 11.477 4.171 335 HD23 LEU 45 HD23 LEU 45 20.556 13.129 4.387 336 H HIS 46 H HIS 46 19.131 17.242 1.931 337 HA HIS 46 HA HIS 46 21.377 18.231 0.370 338 HB2 HIS 46 HB2 HIS 46 19.029 18.128 -0.541 339 HB3 HIS 46 HB3 HIS 46 18.603 19.410 0.588 340 HD1 HIS 46 HD1 HIS 46 18.684 21.657 -0.417 341 HD2 HIS 46 HD2 HIS 46 21.355 19.058 -2.254 342 HE1 HIS 46 HE1 HIS 46 19.756 22.988 -2.261 Start of MODEL 20 1 H1 ALA 1 H1 ALA 1 0.925 -3.576 -0.086 2 HA ALA 1 HA ALA 1 1.858 -0.914 0.138 3 HB1 ALA 1 HB1 ALA 1 3.423 -1.009 1.863 4 HB2 ALA 1 HB2 ALA 1 2.005 -1.812 2.539 5 HB3 ALA 1 HB3 ALA 1 3.363 -2.770 1.949 6 H ASP 2 H ASP 2 3.428 -0.590 -1.325 7 HA ASP 2 HA ASP 2 4.744 -2.973 -2.455 8 HB2 ASP 2 HB2 ASP 2 5.008 -1.485 -4.520 9 HB3 ASP 2 HB3 ASP 2 3.386 -2.068 -4.160 10 H ASN 3 H ASN 3 6.775 -3.121 -1.779 11 HA ASN 3 HA ASN 3 8.260 -0.915 -0.770 12 HB2 ASN 3 HB2 ASN 3 8.458 -3.509 -0.308 13 HB3 ASN 3 HB3 ASN 3 9.610 -3.438 -1.638 14 HD21 ASN 3 HD21 ASN 3 10.540 -4.230 0.723 15 HD22 ASN 3 HD22 ASN 3 11.506 -3.002 1.461 16 H LYS 4 H LYS 4 8.281 0.613 -2.462 17 HA LYS 4 HA LYS 4 9.179 0.127 -5.073 18 HB2 LYS 4 HB2 LYS 4 9.397 2.697 -3.493 19 HB3 LYS 4 HB3 LYS 4 9.467 2.546 -5.244 20 HG2 LYS 4 HG2 LYS 4 7.062 1.534 -3.812 21 HG3 LYS 4 HG3 LYS 4 7.262 3.273 -4.035 22 HD2 LYS 4 HD2 LYS 4 7.419 1.265 -6.278 23 HD3 LYS 4 HD3 LYS 4 5.944 2.125 -5.832 24 HE2 LYS 4 HE2 LYS 4 6.617 3.688 -7.282 25 HE3 LYS 4 HE3 LYS 4 7.782 4.151 -6.043 26 HZ1 LYS 4 HZ1 LYS 4 8.856 2.005 -7.464 27 HZ2 LYS 4 HZ2 LYS 4 9.398 3.607 -7.431 28 HZ3 LYS 4 HZ3 LYS 4 8.280 3.116 -8.602 29 H CYS 5 H CYS 5 10.898 0.579 -2.095 30 HA CYS 5 HA CYS 5 13.392 1.398 -3.037 31 HB2 CYS 5 HB2 CYS 5 12.551 -0.233 -0.651 32 HB3 CYS 5 HB3 CYS 5 14.247 0.126 -0.963 33 H GLU 6 H GLU 6 11.788 -1.641 -3.299 34 HA GLU 6 HA GLU 6 14.092 -3.265 -3.702 35 HB2 GLU 6 HB2 GLU 6 11.156 -3.602 -4.202 36 HB3 GLU 6 HB3 GLU 6 12.294 -4.770 -4.859 37 HG2 GLU 6 HG2 GLU 6 12.100 -4.036 -1.949 38 HG3 GLU 6 HG3 GLU 6 11.315 -5.431 -2.687 39 H ASN 7 H ASN 7 12.196 -1.187 -5.731 40 HA ASN 7 HA ASN 7 13.386 -2.252 -8.170 41 HB2 ASN 7 HB2 ASN 7 10.932 -1.499 -7.929 42 HB3 ASN 7 HB3 ASN 7 11.566 0.142 -8.007 43 HD21 ASN 7 HD21 ASN 7 10.732 0.724 -9.939 44 HD22 ASN 7 HD22 ASN 7 11.158 -0.017 -11.441 45 H SER 8 H SER 8 13.635 0.479 -6.019 46 HA SER 8 HA SER 8 15.748 1.601 -7.742 47 HB2 SER 8 HB2 SER 8 13.872 3.144 -7.573 48 HB3 SER 8 HB3 SER 8 13.909 3.040 -5.813 49 HG SER 8 HG SER 8 14.985 4.907 -6.600 50 H LEU 9 H LEU 9 17.705 1.243 -6.954 51 HA LEU 9 HA LEU 9 18.183 0.390 -4.289 52 HB2 LEU 9 HB2 LEU 9 20.404 0.153 -4.903 53 HB3 LEU 9 HB3 LEU 9 19.534 -0.094 -6.416 54 HG LEU 9 HG LEU 9 20.038 2.516 -6.658 55 HD11 LEU 9 HD11 LEU 9 22.112 1.453 -4.773 56 HD12 LEU 9 HD12 LEU 9 21.198 2.958 -4.685 57 HD13 LEU 9 HD13 LEU 9 22.470 2.769 -5.891 58 HD21 LEU 9 HD21 LEU 9 22.117 1.830 -7.904 59 HD22 LEU 9 HD22 LEU 9 20.645 0.961 -8.341 60 HD23 LEU 9 HD23 LEU 9 21.846 0.196 -7.299 61 H ARG 10 H ARG 10 18.318 3.484 -5.911 62 HA ARG 10 HA ARG 10 19.803 4.880 -3.952 63 HB2 ARG 10 HB2 ARG 10 18.058 5.624 -6.242 64 HB3 ARG 10 HB3 ARG 10 18.368 6.859 -5.030 65 HG2 ARG 10 HG2 ARG 10 20.767 5.444 -5.909 66 HG3 ARG 10 HG3 ARG 10 19.942 6.331 -7.192 67 HD2 ARG 10 HD2 ARG 10 20.837 7.456 -4.540 68 HD3 ARG 10 HD3 ARG 10 21.618 7.724 -6.098 69 HE ARG 10 HE ARG 10 19.229 8.994 -5.108 70 HH11 ARG 10 HH11 ARG 10 21.098 8.162 -7.925 71 HH12 ARG 10 HH12 ARG 10 20.419 9.419 -8.907 72 HH21 ARG 10 HH21 ARG 10 18.328 10.652 -6.390 73 HH22 ARG 10 HH22 ARG 10 18.845 10.835 -8.033 74 H ARG 11 H ARG 11 16.391 4.142 -4.309 75 HA ARG 11 HA ARG 11 15.370 5.925 -2.396 76 HB2 ARG 11 HB2 ARG 11 14.199 4.304 -4.133 77 HB3 ARG 11 HB3 ARG 11 14.131 3.232 -2.741 78 HG2 ARG 11 HG2 ARG 11 12.084 4.374 -2.761 79 HG3 ARG 11 HG3 ARG 11 13.039 5.146 -1.494 80 HD2 ARG 11 HD2 ARG 11 12.128 6.948 -2.644 81 HD3 ARG 11 HD3 ARG 11 13.742 6.802 -3.339 82 HE ARG 11 HE ARG 11 12.239 5.309 -5.006 83 HH11 ARG 11 HH11 ARG 11 11.898 8.545 -3.768 84 HH12 ARG 11 HH12 ARG 11 11.069 9.134 -5.170 85 HH21 ARG 11 HH21 ARG 11 11.149 6.073 -6.859 86 HH22 ARG 11 HH22 ARG 11 10.643 7.728 -6.927 87 H GLU 12 H GLU 12 16.625 2.633 -2.098 88 HA GLU 12 HA GLU 12 15.999 2.376 0.673 89 HB2 GLU 12 HB2 GLU 12 16.245 0.367 -0.583 90 HB3 GLU 12 HB3 GLU 12 17.831 0.847 -1.168 91 HG2 GLU 12 HG2 GLU 12 17.495 0.598 1.759 92 HG3 GLU 12 HG3 GLU 12 17.488 -0.890 0.813 93 H ILE 13 H ILE 13 19.046 2.958 -1.077 94 HA ILE 13 HA ILE 13 20.688 3.248 1.166 95 HB ILE 13 HB ILE 13 20.968 4.558 -1.541 96 HG12 ILE 13 HG12 ILE 13 22.163 2.007 -0.436 97 HG13 ILE 13 HG13 ILE 13 20.864 2.097 -1.620 98 HG21 ILE 13 HG21 ILE 13 22.987 4.169 0.664 99 HG22 ILE 13 HG22 ILE 13 23.358 4.739 -0.962 100 HG23 ILE 13 HG23 ILE 13 22.329 5.704 0.097 101 HD11 ILE 13 HD11 ILE 13 22.498 3.370 -3.083 102 HD12 ILE 13 HD12 ILE 13 23.746 2.844 -1.954 103 HD13 ILE 13 HD13 ILE 13 22.804 1.650 -2.846 104 H ALA 14 H ALA 14 18.686 5.587 -0.549 105 HA ALA 14 HA ALA 14 19.638 7.876 0.844 106 HB1 ALA 14 HB1 ALA 14 18.617 8.317 -1.213 107 HB2 ALA 14 HB2 ALA 14 17.203 7.336 -0.825 108 HB3 ALA 14 HB3 ALA 14 17.451 8.884 -0.017 109 H CYS 15 H CYS 15 16.844 5.737 1.280 110 HA CYS 15 HA CYS 15 15.696 7.166 3.433 111 HB2 CYS 15 HB2 CYS 15 15.367 4.450 2.256 112 HB3 CYS 15 HB3 CYS 15 14.741 4.716 3.880 113 H GLY 16 H GLY 16 18.192 4.722 3.240 114 HA2 GLY 16 HA2 GLY 16 18.265 3.852 5.886 115 HA3 GLY 16 HA3 GLY 16 19.655 3.916 4.813 116 H GLN 17 H GLN 17 19.921 6.628 4.411 117 HA GLN 17 HA GLN 17 21.302 7.416 6.738 118 HB2 GLN 17 HB2 GLN 17 20.406 9.236 4.503 119 HB3 GLN 17 HB3 GLN 17 21.772 9.466 5.587 120 HG2 GLN 17 HG2 GLN 17 22.836 7.464 4.607 121 HG3 GLN 17 HG3 GLN 17 21.499 7.352 3.464 122 HE21 GLN 17 HE21 GLN 17 22.276 7.909 1.555 123 HE22 GLN 17 HE22 GLN 17 23.213 9.320 1.217 124 H CYS 18 H CYS 18 18.361 8.793 5.260 125 HA CYS 18 HA CYS 18 17.775 10.617 7.282 126 HB2 CYS 18 HB2 CYS 18 16.094 9.208 5.230 127 HB3 CYS 18 HB3 CYS 18 15.341 10.258 6.427 128 H ARG 19 H ARG 19 17.152 7.185 7.066 129 HA ARG 19 HA ARG 19 15.216 6.922 9.063 130 HB2 ARG 19 HB2 ARG 19 15.776 5.087 7.572 131 HB3 ARG 19 HB3 ARG 19 17.402 5.007 8.237 132 HG2 ARG 19 HG2 ARG 19 16.338 4.473 10.460 133 HG3 ARG 19 HG3 ARG 19 14.819 4.281 9.583 134 HD2 ARG 19 HD2 ARG 19 15.492 2.134 9.428 135 HD3 ARG 19 HD3 ARG 19 16.433 2.749 8.070 136 HE ARG 19 HE ARG 19 18.102 3.088 10.163 137 HH11 ARG 19 HH11 ARG 19 16.267 0.368 9.001 138 HH12 ARG 19 HH12 ARG 19 17.402 -0.809 9.574 139 HH21 ARG 19 HH21 ARG 19 19.604 1.548 10.923 140 HH22 ARG 19 HH22 ARG 19 19.299 -0.136 10.668 141 H ASP 20 H ASP 20 18.720 7.157 9.260 142 HA ASP 20 HA ASP 20 18.766 6.655 12.103 143 HB2 ASP 20 HB2 ASP 20 20.668 5.931 10.799 144 HB3 ASP 20 HB3 ASP 20 20.912 7.560 10.175 145 H LYS 21 H LYS 21 19.462 9.453 10.011 146 HA LYS 21 HA LYS 21 19.920 11.322 12.022 147 HB2 LYS 21 HB2 LYS 21 18.779 11.676 9.248 148 HB3 LYS 21 HB3 LYS 21 19.234 13.018 10.290 149 HG2 LYS 21 HG2 LYS 21 21.240 10.893 9.723 150 HG3 LYS 21 HG3 LYS 21 20.884 12.097 8.482 151 HD2 LYS 21 HD2 LYS 21 22.569 13.178 9.577 152 HD3 LYS 21 HD3 LYS 21 21.196 13.756 10.524 153 HE2 LYS 21 HE2 LYS 21 21.703 12.417 12.325 154 HE3 LYS 21 HE3 LYS 21 22.557 11.231 11.338 155 HZ1 LYS 21 HZ1 LYS 21 24.036 12.569 12.760 156 HZ2 LYS 21 HZ2 LYS 21 23.564 13.962 11.925 157 HZ3 LYS 21 HZ3 LYS 21 24.395 12.731 11.115 158 H VAL 22 H VAL 22 16.896 10.869 10.177 159 HA VAL 22 HA VAL 22 15.299 12.592 11.648 160 HB VAL 22 HB VAL 22 14.459 10.019 10.304 161 HG11 VAL 22 HG11 VAL 22 12.371 11.817 10.150 162 HG12 VAL 22 HG12 VAL 22 12.475 10.432 11.239 163 HG13 VAL 22 HG13 VAL 22 12.979 12.030 11.791 164 HG21 VAL 22 HG21 VAL 22 14.098 11.261 8.341 165 HG22 VAL 22 HG22 VAL 22 14.262 12.802 9.184 166 HG23 VAL 22 HG23 VAL 22 15.678 11.783 8.926 167 H LYS 23 H LYS 23 16.421 9.402 12.426 168 HA LYS 23 HA LYS 23 16.140 8.046 14.234 169 HB2 LYS 23 HB2 LYS 23 15.685 10.768 15.440 170 HB3 LYS 23 HB3 LYS 23 15.668 9.306 16.418 171 HG2 LYS 23 HG2 LYS 23 17.989 8.903 15.232 172 HG3 LYS 23 HG3 LYS 23 17.935 10.658 15.060 173 HD2 LYS 23 HD2 LYS 23 17.584 10.870 17.483 174 HD3 LYS 23 HD3 LYS 23 17.674 9.115 17.641 175 HE2 LYS 23 HE2 LYS 23 19.938 9.060 17.209 176 HE3 LYS 23 HE3 LYS 23 19.911 10.582 16.319 177 HZ1 LYS 23 HZ1 LYS 23 20.885 10.441 18.729 178 HZ2 LYS 23 HZ2 LYS 23 19.265 10.633 19.176 179 HZ3 LYS 23 HZ3 LYS 23 20.024 11.805 18.221 180 H THR 24 H THR 24 14.040 7.764 12.677 181 HA THR 24 HA THR 24 11.779 7.642 14.552 182 HB THR 24 HB THR 24 11.594 8.444 11.642 183 HG1 THR 24 HG1 THR 24 10.689 10.379 12.661 184 HG21 THR 24 HG21 THR 24 9.154 8.802 12.275 185 HG22 THR 24 HG22 THR 24 9.487 7.816 13.699 186 HG23 THR 24 HG23 THR 24 9.681 7.130 12.086 187 H ASP 25 H ASP 25 11.295 5.581 14.874 188 HA ASP 25 HA ASP 25 12.195 3.463 13.244 189 HB2 ASP 25 HB2 ASP 25 10.714 2.044 14.644 190 HB3 ASP 25 HB3 ASP 25 11.742 3.108 15.599 191 H GLY 26 H GLY 26 11.316 2.440 11.542 192 HA2 GLY 26 HA2 GLY 26 9.612 1.678 10.125 193 HA3 GLY 26 HA3 GLY 26 8.479 2.733 10.955 194 H TYR 27 H TYR 27 10.793 4.825 10.518 195 HA TYR 27 HA TYR 27 9.576 6.236 8.452 196 HB2 TYR 27 HB2 TYR 27 11.157 7.170 10.165 197 HB3 TYR 27 HB3 TYR 27 12.482 6.455 9.254 198 HD1 TYR 27 HD1 TYR 27 9.735 8.936 9.060 199 HD2 TYR 27 HD2 TYR 27 13.383 7.546 7.366 200 HE1 TYR 27 HE1 TYR 27 9.837 10.945 7.645 201 HE2 TYR 27 HE2 TYR 27 13.494 9.552 5.947 202 HH TYR 27 HH TYR 27 11.596 12.274 6.459 203 H PHE 28 H PHE 28 12.491 4.202 8.363 204 HA PHE 28 HA PHE 28 13.200 4.554 5.714 205 HB2 PHE 28 HB2 PHE 28 14.660 3.347 7.185 206 HB3 PHE 28 HB3 PHE 28 13.436 2.117 7.483 207 HD1 PHE 28 HD1 PHE 28 12.939 0.425 5.806 208 HD2 PHE 28 HD2 PHE 28 15.985 3.332 5.184 209 HE1 PHE 28 HE1 PHE 28 13.847 -0.927 3.962 210 HE2 PHE 28 HE2 PHE 28 16.897 1.986 3.338 211 HZ PHE 28 HZ PHE 28 15.828 -0.146 2.724 212 H TYR 29 H TYR 29 10.911 2.222 7.094 213 HA TYR 29 HA TYR 29 10.254 1.068 4.558 214 HB2 TYR 29 HB2 TYR 29 10.007 -0.302 6.512 215 HB3 TYR 29 HB3 TYR 29 8.954 0.882 7.279 216 HD1 TYR 29 HD1 TYR 29 9.119 -1.216 4.190 217 HD2 TYR 29 HD2 TYR 29 6.673 0.526 7.203 218 HE1 TYR 29 HE1 TYR 29 7.157 -2.362 3.251 219 HE2 TYR 29 HE2 TYR 29 4.703 -0.617 6.274 220 HH TYR 29 HH TYR 29 3.912 -1.784 4.514 221 H GLU 30 H GLU 30 9.174 3.796 6.367 222 HA GLU 30 HA GLU 30 6.601 4.033 5.137 223 HB2 GLU 30 HB2 GLU 30 7.200 5.020 7.356 224 HB3 GLU 30 HB3 GLU 30 8.221 6.178 6.516 225 HG2 GLU 30 HG2 GLU 30 6.276 7.365 6.863 226 HG3 GLU 30 HG3 GLU 30 6.086 6.783 5.210 227 H CYS 31 H CYS 31 9.651 5.843 4.768 228 HA CYS 31 HA CYS 31 8.794 7.413 2.597 229 HB2 CYS 31 HB2 CYS 31 11.230 7.804 2.212 230 HB3 CYS 31 HB3 CYS 31 10.727 8.074 3.878 231 H CYS 32 H CYS 32 10.017 4.168 2.792 232 HA CYS 32 HA CYS 32 10.886 3.805 0.156 233 HB2 CYS 32 HB2 CYS 32 10.009 2.033 2.369 234 HB3 CYS 32 HB3 CYS 32 9.990 1.340 0.750 235 H THR 33 H THR 33 7.715 4.073 1.484 236 HA THR 33 HA THR 33 6.584 3.570 -1.184 237 HB THR 33 HB THR 33 4.692 2.419 -0.302 238 HG1 THR 33 HG1 THR 33 4.100 2.622 1.725 239 HG21 THR 33 HG21 THR 33 5.723 0.441 0.003 240 HG22 THR 33 HG22 THR 33 6.633 1.023 1.397 241 HG23 THR 33 HG23 THR 33 7.208 1.360 -0.235 242 H SER 34 H SER 34 7.308 5.979 0.538 243 HA SER 34 HA SER 34 4.715 7.336 0.244 244 HB2 SER 34 HB2 SER 34 5.209 6.870 2.653 245 HB3 SER 34 HB3 SER 34 6.668 7.849 2.500 246 HG SER 34 HG SER 34 4.049 8.623 2.734 247 H ASP 35 H ASP 35 5.090 8.532 -1.529 248 HA ASP 35 HA ASP 35 7.587 9.659 -2.224 249 HB2 ASP 35 HB2 ASP 35 4.789 10.327 -3.159 250 HB3 ASP 35 HB3 ASP 35 6.258 10.970 -3.889 251 H SER 36 H SER 36 4.825 10.868 -0.430 252 HA SER 36 HA SER 36 5.598 13.591 -0.386 253 HB2 SER 36 HB2 SER 36 4.028 12.350 1.848 254 HB3 SER 36 HB3 SER 36 3.823 13.925 1.082 255 HG SER 36 HG SER 36 2.189 12.607 0.356 256 H THR 37 H THR 37 6.153 10.895 1.840 257 HA THR 37 HA THR 37 7.455 12.368 3.855 258 HB THR 37 HB THR 37 7.815 9.453 3.134 259 HG1 THR 37 HG1 THR 37 6.239 9.159 4.790 260 HG21 THR 37 HG21 THR 37 8.406 9.311 5.607 261 HG22 THR 37 HG22 THR 37 8.595 11.064 5.555 262 HG23 THR 37 HG23 THR 37 9.615 10.036 4.548 263 H PHE 38 H PHE 38 8.533 11.153 0.793 264 HA PHE 38 HA PHE 38 11.320 11.158 1.323 265 HB2 PHE 38 HB2 PHE 38 9.934 10.123 -0.664 266 HB3 PHE 38 HB3 PHE 38 10.247 11.682 -1.420 267 HD1 PHE 38 HD1 PHE 38 11.872 8.709 0.058 268 HD2 PHE 38 HD2 PHE 38 12.335 12.172 -2.373 269 HE1 PHE 38 HE1 PHE 38 14.095 7.918 -0.639 270 HE2 PHE 38 HE2 PHE 38 14.558 11.387 -3.075 271 HZ PHE 38 HZ PHE 38 15.442 9.258 -2.207 272 H LYS 39 H LYS 39 9.041 13.603 0.285 273 HA LYS 39 HA LYS 39 10.728 15.550 -0.715 274 HB2 LYS 39 HB2 LYS 39 8.032 15.398 0.168 275 HB3 LYS 39 HB3 LYS 39 8.750 16.820 0.914 276 HG2 LYS 39 HG2 LYS 39 9.620 17.246 -1.536 277 HG3 LYS 39 HG3 LYS 39 8.237 16.232 -1.951 278 HD2 LYS 39 HD2 LYS 39 6.715 17.728 -0.923 279 HD3 LYS 39 HD3 LYS 39 8.017 18.621 -0.133 280 HE2 LYS 39 HE2 LYS 39 8.815 19.382 -2.318 281 HE3 LYS 39 HE3 LYS 39 7.517 18.486 -3.106 282 HZ1 LYS 39 HZ1 LYS 39 5.903 19.880 -2.027 283 HZ2 LYS 39 HZ2 LYS 39 7.014 20.858 -2.844 284 HZ3 LYS 39 HZ3 LYS 39 7.109 20.695 -1.163 285 H LYS 40 H LYS 40 9.763 15.029 2.669 286 HA LYS 40 HA LYS 40 11.293 17.140 3.743 287 HB2 LYS 40 HB2 LYS 40 10.087 14.644 4.902 288 HB3 LYS 40 HB3 LYS 40 11.100 15.692 5.888 289 HG2 LYS 40 HG2 LYS 40 8.935 16.410 6.335 290 HG3 LYS 40 HG3 LYS 40 9.535 17.580 5.158 291 HD2 LYS 40 HD2 LYS 40 8.275 16.637 3.415 292 HD3 LYS 40 HD3 LYS 40 7.981 15.150 4.319 293 HE2 LYS 40 HE2 LYS 40 6.482 16.253 5.800 294 HE3 LYS 40 HE3 LYS 40 6.939 17.839 5.183 295 HZ1 LYS 40 HZ1 LYS 40 5.109 15.875 4.072 296 HZ2 LYS 40 HZ2 LYS 40 6.088 16.681 2.952 297 HZ3 LYS 40 HZ3 LYS 40 5.074 17.564 3.979 298 H CYS 41 H CYS 41 11.957 13.650 3.519 299 HA CYS 41 HA CYS 41 14.468 13.655 4.720 300 HB2 CYS 41 HB2 CYS 41 13.355 11.572 4.288 301 HB3 CYS 41 HB3 CYS 41 13.330 11.882 2.555 302 H GLN 42 H GLN 42 13.505 14.501 1.464 303 HA GLN 42 HA GLN 42 16.044 14.464 0.254 304 HB2 GLN 42 HB2 GLN 42 13.441 15.801 -0.354 305 HB3 GLN 42 HB3 GLN 42 14.876 16.286 -1.247 306 HG2 GLN 42 HG2 GLN 42 15.189 13.798 -1.736 307 HG3 GLN 42 HG3 GLN 42 13.525 13.614 -1.183 308 HE21 GLN 42 HE21 GLN 42 15.413 14.032 -3.830 309 HE22 GLN 42 HE22 GLN 42 14.252 14.710 -4.915 310 H ASP 43 H ASP 43 14.325 16.951 2.065 311 HA ASP 43 HA ASP 43 16.176 19.041 1.550 312 HB2 ASP 43 HB2 ASP 43 13.790 19.296 2.377 313 HB3 ASP 43 HB3 ASP 43 14.378 18.812 3.965 314 H LEU 44 H LEU 44 15.918 16.571 4.040 315 HA LEU 44 HA LEU 44 17.814 17.581 5.838 316 HB2 LEU 44 HB2 LEU 44 17.232 14.683 5.256 317 HB3 LEU 44 HB3 LEU 44 17.944 15.342 6.727 318 HG LEU 44 HG LEU 44 15.108 15.732 5.776 319 HD11 LEU 44 HD11 LEU 44 15.857 14.453 8.352 320 HD12 LEU 44 HD12 LEU 44 16.009 13.511 6.869 321 HD13 LEU 44 HD13 LEU 44 14.447 14.192 7.325 322 HD21 LEU 44 HD21 LEU 44 14.953 16.697 8.181 323 HD22 LEU 44 HD22 LEU 44 15.551 17.717 6.873 324 HD23 LEU 44 HD23 LEU 44 16.686 16.965 7.995 325 H LEU 45 H LEU 45 18.210 15.215 3.205 326 HA LEU 45 HA LEU 45 21.033 15.022 3.524 327 HB2 LEU 45 HB2 LEU 45 19.284 14.294 1.180 328 HB3 LEU 45 HB3 LEU 45 20.973 13.830 1.374 329 HG LEU 45 HG LEU 45 18.722 12.965 3.189 330 HD11 LEU 45 HD11 LEU 45 18.238 11.723 1.350 331 HD12 LEU 45 HD12 LEU 45 19.502 10.705 2.039 332 HD13 LEU 45 HD13 LEU 45 19.882 11.809 0.718 333 HD21 LEU 45 HD21 LEU 45 21.021 11.301 3.296 334 HD22 LEU 45 HD22 LEU 45 20.305 12.276 4.580 335 HD23 LEU 45 HD23 LEU 45 21.538 12.972 3.527 336 H HIS 46 H HIS 46 18.921 17.138 1.764 337 HA HIS 46 HA HIS 46 21.220 18.322 0.365 338 HB2 HIS 46 HB2 HIS 46 19.023 17.552 -0.833 339 HB3 HIS 46 HB3 HIS 46 18.374 19.067 -0.213 340 HD1 HIS 46 HD1 HIS 46 21.384 20.392 -0.692 341 HD2 HIS 46 HD2 HIS 46 18.790 18.673 -3.445 342 HE1 HIS 46 HE1 HIS 46 22.032 21.359 -2.921 Start of MODEL 21 1 H1 ALA 1 H1 ALA 1 -0.030 -0.570 -0.290 2 HA ALA 1 HA ALA 1 1.586 1.351 -1.781 3 HB1 ALA 1 HB1 ALA 1 3.098 0.923 0.510 4 HB2 ALA 1 HB2 ALA 1 2.261 2.408 0.056 5 HB3 ALA 1 HB3 ALA 1 1.467 1.234 1.105 6 H ASP 2 H ASP 2 3.817 0.598 -2.102 7 HA ASP 2 HA ASP 2 4.293 -2.235 -1.629 8 HB2 ASP 2 HB2 ASP 2 3.932 -1.008 -4.347 9 HB3 ASP 2 HB3 ASP 2 4.985 -2.403 -4.130 10 H ASN 3 H ASN 3 6.415 -2.720 -1.388 11 HA ASN 3 HA ASN 3 8.271 -0.722 -0.861 12 HB2 ASN 3 HB2 ASN 3 8.268 -3.263 -0.254 13 HB3 ASN 3 HB3 ASN 3 9.165 -3.442 -1.759 14 HD21 ASN 3 HD21 ASN 3 10.899 -4.215 -0.439 15 HD22 ASN 3 HD22 ASN 3 11.935 -3.095 0.372 16 H LYS 4 H LYS 4 9.044 0.715 -2.255 17 HA LYS 4 HA LYS 4 9.442 -0.028 -5.050 18 HB2 LYS 4 HB2 LYS 4 9.843 2.697 -3.824 19 HB3 LYS 4 HB3 LYS 4 9.587 2.303 -5.519 20 HG2 LYS 4 HG2 LYS 4 7.543 1.920 -3.341 21 HG3 LYS 4 HG3 LYS 4 7.610 3.303 -4.436 22 HD2 LYS 4 HD2 LYS 4 7.554 0.555 -5.590 23 HD3 LYS 4 HD3 LYS 4 6.059 1.238 -4.947 24 HE2 LYS 4 HE2 LYS 4 6.199 3.108 -6.437 25 HE3 LYS 4 HE3 LYS 4 7.811 2.629 -6.966 26 HZ1 LYS 4 HZ1 LYS 4 5.280 1.773 -7.930 27 HZ2 LYS 4 HZ2 LYS 4 6.205 0.447 -7.435 28 HZ3 LYS 4 HZ3 LYS 4 6.817 1.520 -8.590 29 H CYS 5 H CYS 5 11.237 0.800 -2.179 30 HA CYS 5 HA CYS 5 13.709 1.455 -3.281 31 HB2 CYS 5 HB2 CYS 5 13.046 0.039 -0.694 32 HB3 CYS 5 HB3 CYS 5 14.653 0.629 -1.104 33 H GLU 6 H GLU 6 12.097 -1.592 -3.057 34 HA GLU 6 HA GLU 6 14.231 -3.375 -3.156 35 HB2 GLU 6 HB2 GLU 6 12.693 -5.001 -3.897 36 HB3 GLU 6 HB3 GLU 6 11.749 -3.892 -2.913 37 HG2 GLU 6 HG2 GLU 6 11.168 -2.731 -5.119 38 HG3 GLU 6 HG3 GLU 6 11.781 -4.192 -5.891 39 H ASN 7 H ASN 7 12.828 -1.379 -5.657 40 HA ASN 7 HA ASN 7 14.613 -2.592 -7.651 41 HB2 ASN 7 HB2 ASN 7 12.322 -0.676 -8.129 42 HB3 ASN 7 HB3 ASN 7 13.210 -1.590 -9.345 43 HD21 ASN 7 HD21 ASN 7 13.313 -4.070 -8.443 44 HD22 ASN 7 HD22 ASN 7 11.734 -4.728 -8.203 45 H SER 8 H SER 8 13.897 0.350 -5.933 46 HA SER 8 HA SER 8 15.828 1.862 -7.523 47 HB2 SER 8 HB2 SER 8 14.077 2.803 -5.240 48 HB3 SER 8 HB3 SER 8 15.024 3.823 -6.322 49 HG SER 8 HG SER 8 12.601 3.291 -6.703 50 H LEU 9 H LEU 9 17.767 0.917 -6.873 51 HA LEU 9 HA LEU 9 18.567 0.371 -4.265 52 HB2 LEU 9 HB2 LEU 9 20.771 0.225 -5.090 53 HB3 LEU 9 HB3 LEU 9 19.713 -0.309 -6.394 54 HG LEU 9 HG LEU 9 19.978 2.243 -7.115 55 HD11 LEU 9 HD11 LEU 9 21.815 3.325 -6.391 56 HD12 LEU 9 HD12 LEU 9 22.763 1.845 -6.244 57 HD13 LEU 9 HD13 LEU 9 21.616 2.287 -4.979 58 HD21 LEU 9 HD21 LEU 9 20.849 1.214 -8.875 59 HD22 LEU 9 HD22 LEU 9 21.040 -0.248 -7.907 60 HD23 LEU 9 HD23 LEU 9 22.352 0.928 -7.998 61 H ARG 10 H ARG 10 18.664 3.372 -6.096 62 HA ARG 10 HA ARG 10 20.253 4.824 -4.245 63 HB2 ARG 10 HB2 ARG 10 18.516 5.516 -6.569 64 HB3 ARG 10 HB3 ARG 10 18.974 6.803 -5.461 65 HG2 ARG 10 HG2 ARG 10 21.368 6.089 -5.814 66 HG3 ARG 10 HG3 ARG 10 20.774 5.072 -7.128 67 HD2 ARG 10 HD2 ARG 10 19.636 7.262 -7.949 68 HD3 ARG 10 HD3 ARG 10 20.819 8.054 -6.908 69 HE ARG 10 HE ARG 10 22.434 7.567 -8.449 70 HH11 ARG 10 HH11 ARG 10 19.666 5.539 -9.039 71 HH12 ARG 10 HH12 ARG 10 20.297 4.884 -10.513 72 HH21 ARG 10 HH21 ARG 10 23.275 6.712 -10.389 73 HH22 ARG 10 HH22 ARG 10 22.350 5.551 -11.280 74 H ARG 11 H ARG 11 16.816 4.214 -4.552 75 HA ARG 11 HA ARG 11 15.901 6.187 -2.759 76 HB2 ARG 11 HB2 ARG 11 14.508 4.843 -4.391 77 HB3 ARG 11 HB3 ARG 11 14.605 3.507 -3.251 78 HG2 ARG 11 HG2 ARG 11 12.582 4.461 -2.713 79 HG3 ARG 11 HG3 ARG 11 13.667 5.224 -1.549 80 HD2 ARG 11 HD2 ARG 11 12.306 6.948 -2.437 81 HD3 ARG 11 HD3 ARG 11 13.894 7.129 -3.180 82 HE ARG 11 HE ARG 11 12.955 6.675 -5.217 83 HH11 ARG 11 HH11 ARG 11 10.741 5.731 -2.701 84 HH12 ARG 11 HH12 ARG 11 9.435 5.404 -3.793 85 HH21 ARG 11 HH21 ARG 11 11.244 6.247 -6.664 86 HH22 ARG 11 HH22 ARG 11 9.723 5.697 -6.047 87 H GLU 12 H GLU 12 17.096 2.916 -2.292 88 HA GLU 12 HA GLU 12 16.334 2.701 0.441 89 HB2 GLU 12 HB2 GLU 12 16.736 0.683 -0.769 90 HB3 GLU 12 HB3 GLU 12 18.346 1.211 -1.240 91 HG2 GLU 12 HG2 GLU 12 19.212 0.873 0.904 92 HG3 GLU 12 HG3 GLU 12 17.610 0.801 1.634 93 H ILE 13 H ILE 13 19.460 3.360 -1.134 94 HA ILE 13 HA ILE 13 20.997 3.726 1.144 95 HB ILE 13 HB ILE 13 21.262 5.196 -1.481 96 HG12 ILE 13 HG12 ILE 13 22.686 2.694 -0.564 97 HG13 ILE 13 HG13 ILE 13 21.249 2.673 -1.580 98 HG21 ILE 13 HG21 ILE 13 23.088 4.891 0.877 99 HG22 ILE 13 HG22 ILE 13 23.719 5.210 -0.738 100 HG23 ILE 13 HG23 ILE 13 22.617 6.359 0.020 101 HD11 ILE 13 HD11 ILE 13 22.987 2.472 -3.091 102 HD12 ILE 13 HD12 ILE 13 22.607 4.193 -3.147 103 HD13 ILE 13 HD13 ILE 13 24.003 3.628 -2.230 104 H ALA 14 H ALA 14 18.870 5.990 -0.518 105 HA ALA 14 HA ALA 14 19.635 8.282 0.980 106 HB1 ALA 14 HB1 ALA 14 17.619 7.614 -1.029 107 HB2 ALA 14 HB2 ALA 14 17.098 8.834 0.134 108 HB3 ALA 14 HB3 ALA 14 18.564 9.088 -0.813 109 H CYS 15 H CYS 15 16.945 5.981 1.257 110 HA CYS 15 HA CYS 15 15.702 7.231 3.463 111 HB2 CYS 15 HB2 CYS 15 15.514 4.589 2.116 112 HB3 CYS 15 HB3 CYS 15 14.894 4.691 3.760 113 H GLY 16 H GLY 16 18.235 4.801 3.199 114 HA2 GLY 16 HA2 GLY 16 18.323 3.886 5.822 115 HA3 GLY 16 HA3 GLY 16 19.714 3.985 4.753 116 H GLN 17 H GLN 17 19.959 6.709 4.414 117 HA GLN 17 HA GLN 17 21.330 7.450 6.764 118 HB2 GLN 17 HB2 GLN 17 20.453 9.186 4.450 119 HB3 GLN 17 HB3 GLN 17 21.655 9.620 5.658 120 HG2 GLN 17 HG2 GLN 17 23.082 7.793 4.908 121 HG3 GLN 17 HG3 GLN 17 21.875 7.339 3.707 122 HE21 GLN 17 HE21 GLN 17 21.223 9.203 2.239 123 HE22 GLN 17 HE22 GLN 17 22.512 10.177 1.628 124 H CYS 18 H CYS 18 18.372 8.811 5.307 125 HA CYS 18 HA CYS 18 17.768 10.611 7.344 126 HB2 CYS 18 HB2 CYS 18 16.208 9.266 5.193 127 HB3 CYS 18 HB3 CYS 18 15.306 10.064 6.477 128 H ARG 19 H ARG 19 17.193 7.172 7.105 129 HA ARG 19 HA ARG 19 15.271 6.868 9.111 130 HB2 ARG 19 HB2 ARG 19 15.845 5.052 7.603 131 HB3 ARG 19 HB3 ARG 19 17.477 4.989 8.255 132 HG2 ARG 19 HG2 ARG 19 16.439 4.421 10.481 133 HG3 ARG 19 HG3 ARG 19 14.914 4.219 9.616 134 HD2 ARG 19 HD2 ARG 19 16.521 2.716 8.073 135 HD3 ARG 19 HD3 ARG 19 17.337 2.529 9.625 136 HE ARG 19 HE ARG 19 14.843 1.378 8.848 137 HH11 ARG 19 HH11 ARG 19 16.655 2.589 11.563 138 HH12 ARG 19 HH12 ARG 19 15.814 1.617 12.725 139 HH21 ARG 19 HH21 ARG 19 13.729 0.093 10.368 140 HH22 ARG 19 HH22 ARG 19 14.151 0.197 12.044 141 H ASP 20 H ASP 20 18.773 7.147 9.290 142 HA ASP 20 HA ASP 20 18.843 6.622 12.128 143 HB2 ASP 20 HB2 ASP 20 20.695 6.165 10.343 144 HB3 ASP 20 HB3 ASP 20 21.112 7.856 10.604 145 H LYS 21 H LYS 21 19.492 9.447 10.057 146 HA LYS 21 HA LYS 21 19.938 11.306 12.078 147 HB2 LYS 21 HB2 LYS 21 18.651 11.787 9.384 148 HB3 LYS 21 HB3 LYS 21 19.377 13.017 10.410 149 HG2 LYS 21 HG2 LYS 21 21.049 10.701 9.591 150 HG3 LYS 21 HG3 LYS 21 20.687 11.948 8.394 151 HD2 LYS 21 HD2 LYS 21 22.564 12.875 9.275 152 HD3 LYS 21 HD3 LYS 21 21.398 13.520 10.433 153 HE2 LYS 21 HE2 LYS 21 22.946 12.656 11.875 154 HE3 LYS 21 HE3 LYS 21 21.901 11.250 11.678 155 HZ1 LYS 21 HZ1 LYS 21 23.790 11.171 9.637 156 HZ2 LYS 21 HZ2 LYS 21 23.651 10.129 10.961 157 HZ3 LYS 21 HZ3 LYS 21 24.634 11.501 11.065 158 H VAL 22 H VAL 22 16.899 10.792 10.276 159 HA VAL 22 HA VAL 22 15.295 12.487 11.785 160 HB VAL 22 HB VAL 22 14.475 9.927 10.405 161 HG11 VAL 22 HG11 VAL 22 12.515 10.305 11.416 162 HG12 VAL 22 HG12 VAL 22 12.979 11.935 11.907 163 HG13 VAL 22 HG13 VAL 22 12.347 11.647 10.286 164 HG21 VAL 22 HG21 VAL 22 14.199 12.712 9.324 165 HG22 VAL 22 HG22 VAL 22 15.660 11.761 9.063 166 HG23 VAL 22 HG23 VAL 22 14.109 11.177 8.460 167 H LYS 23 H LYS 23 16.510 9.333 12.523 168 HA LYS 23 HA LYS 23 16.260 7.937 14.305 169 HB2 LYS 23 HB2 LYS 23 15.749 10.628 15.558 170 HB3 LYS 23 HB3 LYS 23 15.785 9.151 16.511 171 HG2 LYS 23 HG2 LYS 23 18.079 8.731 15.756 172 HG3 LYS 23 HG3 LYS 23 18.039 10.236 14.834 173 HD2 LYS 23 HD2 LYS 23 17.632 11.471 16.935 174 HD3 LYS 23 HD3 LYS 23 17.773 9.954 17.827 175 HE2 LYS 23 HE2 LYS 23 20.065 9.693 17.046 176 HE3 LYS 23 HE3 LYS 23 19.926 11.177 16.103 177 HZ1 LYS 23 HZ1 LYS 23 20.687 12.215 17.895 178 HZ2 LYS 23 HZ2 LYS 23 20.512 10.846 18.873 179 HZ3 LYS 23 HZ3 LYS 23 19.204 11.894 18.644 180 H THR 24 H THR 24 14.191 7.522 12.811 181 HA THR 24 HA THR 24 11.946 7.335 14.689 182 HB THR 24 HB THR 24 11.688 8.243 11.816 183 HG1 THR 24 HG1 THR 24 11.014 9.580 14.243 184 HG21 THR 24 HG21 THR 24 9.234 8.578 12.822 185 HG22 THR 24 HG22 THR 24 9.735 7.186 13.782 186 HG23 THR 24 HG23 THR 24 9.735 7.089 12.022 187 H ASP 25 H ASP 25 11.521 5.250 14.939 188 HA ASP 25 HA ASP 25 12.453 3.215 13.234 189 HB2 ASP 25 HB2 ASP 25 11.163 1.693 14.607 190 HB3 ASP 25 HB3 ASP 25 11.920 2.902 15.641 191 H GLY 26 H GLY 26 11.604 2.241 11.490 192 HA2 GLY 26 HA2 GLY 26 9.921 1.492 10.040 193 HA3 GLY 26 HA3 GLY 26 8.763 2.495 10.902 194 H TYR 27 H TYR 27 11.022 4.655 10.556 195 HA TYR 27 HA TYR 27 9.792 6.125 8.552 196 HB2 TYR 27 HB2 TYR 27 11.397 6.992 10.284 197 HB3 TYR 27 HB3 TYR 27 12.709 6.334 9.313 198 HD1 TYR 27 HD1 TYR 27 10.085 8.905 9.476 199 HD2 TYR 27 HD2 TYR 27 13.404 7.408 7.274 200 HE1 TYR 27 HE1 TYR 27 10.136 10.979 8.156 201 HE2 TYR 27 HE2 TYR 27 13.465 9.479 5.948 202 HH TYR 27 HH TYR 27 11.213 12.145 6.599 203 H PHE 28 H PHE 28 12.712 4.108 8.347 204 HA PHE 28 HA PHE 28 13.393 4.567 5.708 205 HB2 PHE 28 HB2 PHE 28 14.867 3.302 7.114 206 HB3 PHE 28 HB3 PHE 28 13.647 2.059 7.372 207 HD1 PHE 28 HD1 PHE 28 13.134 0.438 5.631 208 HD2 PHE 28 HD2 PHE 28 16.173 3.371 5.102 209 HE1 PHE 28 HE1 PHE 28 14.025 -0.834 3.723 210 HE2 PHE 28 HE2 PHE 28 17.068 2.104 3.192 211 HZ PHE 28 HZ PHE 28 15.994 -0.001 2.500 212 H TYR 29 H TYR 29 11.112 2.187 7.016 213 HA TYR 29 HA TYR 29 10.433 1.130 4.444 214 HB2 TYR 29 HB2 TYR 29 10.230 -0.242 6.458 215 HB3 TYR 29 HB3 TYR 29 9.031 0.867 7.113 216 HD1 TYR 29 HD1 TYR 29 9.667 -1.667 4.511 217 HD2 TYR 29 HD2 TYR 29 6.747 0.772 6.415 218 HE1 TYR 29 HE1 TYR 29 7.883 -2.964 3.424 219 HE2 TYR 29 HE2 TYR 29 4.955 -0.519 5.333 220 HH TYR 29 HH TYR 29 5.631 -3.426 3.506 221 H GLU 30 H GLU 30 9.351 3.775 6.383 222 HA GLU 30 HA GLU 30 6.779 4.069 5.174 223 HB2 GLU 30 HB2 GLU 30 7.207 4.984 7.384 224 HB3 GLU 30 HB3 GLU 30 8.474 6.020 6.741 225 HG2 GLU 30 HG2 GLU 30 6.829 7.243 5.430 226 HG3 GLU 30 HG3 GLU 30 5.552 6.192 6.040 227 H CYS 31 H CYS 31 9.829 5.886 4.848 228 HA CYS 31 HA CYS 31 8.955 7.536 2.742 229 HB2 CYS 31 HB2 CYS 31 11.384 7.952 2.361 230 HB3 CYS 31 HB3 CYS 31 10.895 8.149 4.040 231 H CYS 32 H CYS 32 10.187 4.288 2.814 232 HA CYS 32 HA CYS 32 10.984 4.067 0.116 233 HB2 CYS 32 HB2 CYS 32 10.349 2.181 2.321 234 HB3 CYS 32 HB3 CYS 32 10.294 1.535 0.684 235 H THR 33 H THR 33 7.888 4.059 1.648 236 HA THR 33 HA THR 33 6.633 3.464 -0.952 237 HB THR 33 HB THR 33 4.718 2.476 0.248 238 HG1 THR 33 HG1 THR 33 5.118 3.576 2.272 239 HG21 THR 33 HG21 THR 33 6.668 1.098 -0.562 240 HG22 THR 33 HG22 THR 33 5.720 0.368 0.734 241 HG23 THR 33 HG23 THR 33 7.274 1.120 1.094 242 H SER 34 H SER 34 7.390 5.987 0.582 243 HA SER 34 HA SER 34 4.765 7.280 0.314 244 HB2 SER 34 HB2 SER 34 5.329 6.914 2.734 245 HB3 SER 34 HB3 SER 34 6.744 7.942 2.506 246 HG SER 34 HG SER 34 4.112 8.626 2.789 247 H ASP 35 H ASP 35 5.076 8.425 -1.501 248 HA ASP 35 HA ASP 35 7.542 9.553 -2.301 249 HB2 ASP 35 HB2 ASP 35 5.642 8.982 -3.833 250 HB3 ASP 35 HB3 ASP 35 4.778 10.382 -3.203 251 H SER 36 H SER 36 4.856 10.761 -0.415 252 HA SER 36 HA SER 36 5.612 13.505 -0.502 253 HB2 SER 36 HB2 SER 36 3.921 12.070 1.560 254 HB3 SER 36 HB3 SER 36 3.983 13.812 1.290 255 HG SER 36 HG SER 36 2.191 12.688 0.265 256 H THR 37 H THR 37 6.033 10.942 1.926 257 HA THR 37 HA THR 37 7.375 12.438 3.854 258 HB THR 37 HB THR 37 7.805 9.515 3.208 259 HG1 THR 37 HG1 THR 37 5.787 10.920 4.552 260 HG21 THR 37 HG21 THR 37 9.536 10.282 4.675 261 HG22 THR 37 HG22 THR 37 8.366 9.392 5.649 262 HG23 THR 37 HG23 THR 37 8.376 11.155 5.674 263 H PHE 38 H PHE 38 8.497 11.115 0.842 264 HA PHE 38 HA PHE 38 11.272 11.160 1.374 265 HB2 PHE 38 HB2 PHE 38 9.970 10.058 -0.586 266 HB3 PHE 38 HB3 PHE 38 10.124 11.631 -1.362 267 HD1 PHE 38 HD1 PHE 38 12.206 9.062 0.357 268 HD2 PHE 38 HD2 PHE 38 11.966 12.041 -2.674 269 HE1 PHE 38 HE1 PHE 38 14.462 8.453 -0.415 270 HE2 PHE 38 HE2 PHE 38 14.221 11.436 -3.452 271 HZ PHE 38 HZ PHE 38 15.471 9.640 -2.322 272 H LYS 39 H LYS 39 8.997 13.598 0.313 273 HA LYS 39 HA LYS 39 10.701 15.537 -0.687 274 HB2 LYS 39 HB2 LYS 39 8.161 15.846 0.919 275 HB3 LYS 39 HB3 LYS 39 8.967 17.179 0.102 276 HG2 LYS 39 HG2 LYS 39 8.754 15.634 -1.995 277 HG3 LYS 39 HG3 LYS 39 7.473 14.874 -1.049 278 HD2 LYS 39 HD2 LYS 39 7.612 17.842 -1.541 279 HD3 LYS 39 HD3 LYS 39 6.749 16.729 -2.606 280 HE2 LYS 39 HE2 LYS 39 5.259 16.093 -0.859 281 HE3 LYS 39 HE3 LYS 39 6.226 16.933 0.352 282 HZ1 LYS 39 HZ1 LYS 39 5.666 18.930 -1.315 283 HZ2 LYS 39 HZ2 LYS 39 4.708 18.538 0.023 284 HZ3 LYS 39 HZ3 LYS 39 4.275 17.989 -1.517 285 H LYS 40 H LYS 40 9.582 15.180 2.679 286 HA LYS 40 HA LYS 40 11.099 17.259 3.767 287 HB2 LYS 40 HB2 LYS 40 9.845 14.781 4.879 288 HB3 LYS 40 HB3 LYS 40 10.928 15.719 5.899 289 HG2 LYS 40 HG2 LYS 40 8.646 16.379 6.296 290 HG3 LYS 40 HG3 LYS 40 9.526 17.704 5.531 291 HD2 LYS 40 HD2 LYS 40 8.552 17.133 3.377 292 HD3 LYS 40 HD3 LYS 40 7.718 15.756 4.100 293 HE2 LYS 40 HE2 LYS 40 6.086 17.426 3.993 294 HE3 LYS 40 HE3 LYS 40 6.641 17.469 5.666 295 HZ1 LYS 40 HZ1 LYS 40 6.639 19.543 3.784 296 HZ2 LYS 40 HZ2 LYS 40 8.248 19.201 4.175 297 HZ3 LYS 40 HZ3 LYS 40 7.146 19.592 5.397 298 H CYS 41 H CYS 41 11.836 13.775 3.634 299 HA CYS 41 HA CYS 41 14.330 13.851 4.852 300 HB2 CYS 41 HB2 CYS 41 13.265 11.740 4.426 301 HB3 CYS 41 HB3 CYS 41 13.267 12.029 2.689 302 H GLN 42 H GLN 42 13.436 14.455 1.496 303 HA GLN 42 HA GLN 42 16.006 14.533 0.388 304 HB2 GLN 42 HB2 GLN 42 13.371 15.736 -0.365 305 HB3 GLN 42 HB3 GLN 42 14.818 16.208 -1.245 306 HG2 GLN 42 HG2 GLN 42 14.042 13.335 -0.881 307 HG3 GLN 42 HG3 GLN 42 13.426 14.317 -2.209 308 HE21 GLN 42 HE21 GLN 42 14.973 15.236 -3.683 309 HE22 GLN 42 HE22 GLN 42 16.474 14.428 -3.964 310 H ASP 43 H ASP 43 14.136 16.973 2.092 311 HA ASP 43 HA ASP 43 15.889 19.143 1.521 312 HB2 ASP 43 HB2 ASP 43 13.551 19.500 2.182 313 HB3 ASP 43 HB3 ASP 43 13.889 18.807 3.767 314 H LEU 44 H LEU 44 15.567 16.888 4.228 315 HA LEU 44 HA LEU 44 17.369 18.017 6.002 316 HB2 LEU 44 HB2 LEU 44 16.957 15.075 5.493 317 HB3 LEU 44 HB3 LEU 44 17.621 15.800 6.956 318 HG LEU 44 HG LEU 44 14.784 16.065 5.962 319 HD11 LEU 44 HD11 LEU 44 15.275 14.909 8.592 320 HD12 LEU 44 HD12 LEU 44 15.944 13.952 7.271 321 HD13 LEU 44 HD13 LEU 44 14.227 14.356 7.285 322 HD21 LEU 44 HD21 LEU 44 16.326 17.685 7.766 323 HD22 LEU 44 HD22 LEU 44 15.008 16.891 8.629 324 HD23 LEU 44 HD23 LEU 44 14.663 17.892 7.217 325 H LEU 45 H LEU 45 18.028 15.575 3.493 326 HA LEU 45 HA LEU 45 20.836 15.563 3.930 327 HB2 LEU 45 HB2 LEU 45 19.281 14.707 1.494 328 HB3 LEU 45 HB3 LEU 45 20.956 14.292 1.853 329 HG LEU 45 HG LEU 45 18.631 13.451 3.576 330 HD11 LEU 45 HD11 LEU 45 19.882 12.138 1.192 331 HD12 LEU 45 HD12 LEU 45 18.175 12.352 1.578 332 HD13 LEU 45 HD13 LEU 45 19.142 11.184 2.478 333 HD21 LEU 45 HD21 LEU 45 21.425 12.342 3.386 334 HD22 LEU 45 HD22 LEU 45 20.182 11.934 4.569 335 HD23 LEU 45 HD23 LEU 45 20.920 13.537 4.581 336 H HIS 46 H HIS 46 18.698 17.533 2.044 337 HA HIS 46 HA HIS 46 20.380 18.531 0.085 338 HB2 HIS 46 HB2 HIS 46 17.871 19.001 0.537 339 HB3 HIS 46 HB3 HIS 46 18.457 20.319 1.549 340 HD1 HIS 46 HD1 HIS 46 20.043 19.370 -1.734 341 HD2 HIS 46 HD2 HIS 46 17.659 22.366 -0.120 342 HE1 HIS 46 HE1 HIS 46 19.937 21.166 -3.492 Start of MODEL 22 1 H1 ALA 1 H1 ALA 1 -0.149 -0.449 -0.890 2 HA ALA 1 HA ALA 1 1.189 1.032 -2.951 3 HB1 ALA 1 HB1 ALA 1 1.634 1.718 -0.075 4 HB2 ALA 1 HB2 ALA 1 2.948 1.870 -1.241 5 HB3 ALA 1 HB3 ALA 1 1.459 2.786 -1.468 6 H ASP 2 H ASP 2 3.644 0.523 -2.845 7 HA ASP 2 HA ASP 2 4.157 -2.108 -1.673 8 HB2 ASP 2 HB2 ASP 2 5.266 -2.705 -3.944 9 HB3 ASP 2 HB3 ASP 2 3.517 -2.851 -3.789 10 H ASN 3 H ASN 3 6.504 -2.726 -1.933 11 HA ASN 3 HA ASN 3 8.122 -0.534 -1.057 12 HB2 ASN 3 HB2 ASN 3 8.199 -3.117 -0.454 13 HB3 ASN 3 HB3 ASN 3 9.333 -3.159 -1.800 14 HD21 ASN 3 HD21 ASN 3 10.652 -3.890 0.133 15 HD22 ASN 3 HD22 ASN 3 11.527 -2.659 0.970 16 H LYS 4 H LYS 4 8.661 0.940 -2.559 17 HA LYS 4 HA LYS 4 9.361 0.167 -5.255 18 HB2 LYS 4 HB2 LYS 4 9.508 2.886 -3.939 19 HB3 LYS 4 HB3 LYS 4 9.608 2.557 -5.664 20 HG2 LYS 4 HG2 LYS 4 7.200 1.867 -4.004 21 HG3 LYS 4 HG3 LYS 4 7.397 3.415 -4.830 22 HD2 LYS 4 HD2 LYS 4 7.642 0.802 -6.292 23 HD3 LYS 4 HD3 LYS 4 6.077 1.576 -6.033 24 HE2 LYS 4 HE2 LYS 4 6.816 3.553 -7.205 25 HE3 LYS 4 HE3 LYS 4 8.443 2.892 -7.362 26 HZ1 LYS 4 HZ1 LYS 4 6.249 1.297 -8.436 27 HZ2 LYS 4 HZ2 LYS 4 7.821 1.506 -9.022 28 HZ3 LYS 4 HZ3 LYS 4 6.656 2.705 -9.281 29 H CYS 5 H CYS 5 11.016 1.561 -2.443 30 HA CYS 5 HA CYS 5 13.530 1.933 -3.570 31 HB2 CYS 5 HB2 CYS 5 14.390 1.977 -1.328 32 HB3 CYS 5 HB3 CYS 5 12.792 2.715 -1.305 33 H GLU 6 H GLU 6 11.924 -0.979 -2.603 34 HA GLU 6 HA GLU 6 14.019 -2.718 -2.151 35 HB2 GLU 6 HB2 GLU 6 11.488 -3.147 -2.047 36 HB3 GLU 6 HB3 GLU 6 11.603 -3.508 -3.764 37 HG2 GLU 6 HG2 GLU 6 12.995 -5.368 -3.386 38 HG3 GLU 6 HG3 GLU 6 13.298 -4.897 -1.714 39 H ASN 7 H ASN 7 12.905 -1.344 -5.153 40 HA ASN 7 HA ASN 7 14.780 -3.026 -6.662 41 HB2 ASN 7 HB2 ASN 7 12.307 -1.514 -7.380 42 HB3 ASN 7 HB3 ASN 7 13.535 -1.741 -8.622 43 HD21 ASN 7 HD21 ASN 7 12.526 -3.168 -9.908 44 HD22 ASN 7 HD22 ASN 7 12.026 -4.747 -9.414 45 H SER 8 H SER 8 14.109 0.252 -5.696 46 HA SER 8 HA SER 8 16.189 1.334 -7.422 47 HB2 SER 8 HB2 SER 8 14.333 2.660 -5.432 48 HB3 SER 8 HB3 SER 8 15.518 3.522 -6.415 49 HG SER 8 HG SER 8 13.913 3.605 -7.782 50 H LEU 9 H LEU 9 18.233 1.234 -6.798 51 HA LEU 9 HA LEU 9 19.036 0.652 -4.140 52 HB2 LEU 9 HB2 LEU 9 21.222 0.652 -4.940 53 HB3 LEU 9 HB3 LEU 9 20.255 0.130 -6.318 54 HG LEU 9 HG LEU 9 20.372 2.734 -6.875 55 HD11 LEU 9 HD11 LEU 9 21.627 3.553 -5.094 56 HD12 LEU 9 HD12 LEU 9 22.807 3.383 -6.393 57 HD13 LEU 9 HD13 LEU 9 22.728 2.176 -5.110 58 HD21 LEU 9 HD21 LEU 9 22.751 1.009 -7.478 59 HD22 LEU 9 HD22 LEU 9 21.961 2.206 -8.505 60 HD23 LEU 9 HD23 LEU 9 21.164 0.668 -8.168 61 H ARG 10 H ARG 10 18.740 3.610 -5.999 62 HA ARG 10 HA ARG 10 20.160 5.276 -4.185 63 HB2 ARG 10 HB2 ARG 10 18.448 5.655 -6.566 64 HB3 ARG 10 HB3 ARG 10 18.505 7.008 -5.444 65 HG2 ARG 10 HG2 ARG 10 20.794 7.324 -5.752 66 HG3 ARG 10 HG3 ARG 10 21.014 5.717 -6.447 67 HD2 ARG 10 HD2 ARG 10 20.786 6.595 -8.473 68 HD3 ARG 10 HD3 ARG 10 19.133 7.051 -8.064 69 HE ARG 10 HE ARG 10 21.425 8.781 -8.211 70 HH11 ARG 10 HH11 ARG 10 18.251 8.333 -6.853 71 HH12 ARG 10 HH12 ARG 10 17.975 10.025 -6.606 72 HH21 ARG 10 HH21 ARG 10 21.073 11.012 -7.891 73 HH22 ARG 10 HH22 ARG 10 19.581 11.549 -7.198 74 H ARG 11 H ARG 11 16.726 4.523 -4.632 75 HA ARG 11 HA ARG 11 15.715 6.298 -2.706 76 HB2 ARG 11 HB2 ARG 11 14.324 5.169 -4.405 77 HB3 ARG 11 HB3 ARG 11 14.580 3.636 -3.582 78 HG2 ARG 11 HG2 ARG 11 12.527 4.233 -2.771 79 HG3 ARG 11 HG3 ARG 11 13.583 4.910 -1.529 80 HD2 ARG 11 HD2 ARG 11 12.099 6.644 -1.980 81 HD3 ARG 11 HD3 ARG 11 13.516 7.057 -2.945 82 HE ARG 11 HE ARG 11 11.864 5.578 -4.590 83 HH11 ARG 11 HH11 ARG 11 11.689 8.572 -2.823 84 HH12 ARG 11 HH12 ARG 11 10.591 9.317 -3.937 85 HH21 ARG 11 HH21 ARG 11 10.418 6.548 -6.065 86 HH22 ARG 11 HH22 ARG 11 9.868 8.164 -5.780 87 H GLU 12 H GLU 12 17.012 3.044 -2.448 88 HA GLU 12 HA GLU 12 16.193 2.618 0.250 89 HB2 GLU 12 HB2 GLU 12 16.871 0.866 -1.512 90 HB3 GLU 12 HB3 GLU 12 18.528 1.256 -1.072 91 HG2 GLU 12 HG2 GLU 12 17.725 0.784 1.348 92 HG3 GLU 12 HG3 GLU 12 16.404 -0.068 0.551 93 H ILE 13 H ILE 13 19.267 3.573 -1.256 94 HA ILE 13 HA ILE 13 20.749 3.787 1.122 95 HB ILE 13 HB ILE 13 21.127 5.283 -1.475 96 HG12 ILE 13 HG12 ILE 13 22.749 2.924 -0.591 97 HG13 ILE 13 HG13 ILE 13 21.173 2.660 -1.330 98 HG21 ILE 13 HG21 ILE 13 22.896 4.953 0.933 99 HG22 ILE 13 HG22 ILE 13 23.521 5.403 -0.652 100 HG23 ILE 13 HG23 ILE 13 22.359 6.447 0.166 101 HD11 ILE 13 HD11 ILE 13 23.646 3.831 -2.525 102 HD12 ILE 13 HD12 ILE 13 22.629 2.515 -3.115 103 HD13 ILE 13 HD13 ILE 13 22.060 4.182 -3.211 104 H ALA 14 H ALA 14 18.602 6.020 -0.516 105 HA ALA 14 HA ALA 14 19.334 8.336 0.960 106 HB1 ALA 14 HB1 ALA 14 17.556 7.703 -1.154 107 HB2 ALA 14 HB2 ALA 14 16.633 8.531 0.101 108 HB3 ALA 14 HB3 ALA 14 18.067 9.293 -0.587 109 H CYS 15 H CYS 15 16.826 5.872 1.361 110 HA CYS 15 HA CYS 15 15.598 7.134 3.606 111 HB2 CYS 15 HB2 CYS 15 15.376 4.473 2.265 112 HB3 CYS 15 HB3 CYS 15 14.717 4.654 3.887 113 H GLY 16 H GLY 16 18.141 4.750 3.180 114 HA2 GLY 16 HA2 GLY 16 18.304 3.757 5.784 115 HA3 GLY 16 HA3 GLY 16 19.650 3.856 4.658 116 H GLN 17 H GLN 17 19.921 6.580 4.356 117 HA GLN 17 HA GLN 17 21.377 7.258 6.683 118 HB2 GLN 17 HB2 GLN 17 20.521 8.996 4.362 119 HB3 GLN 17 HB3 GLN 17 21.712 9.444 5.576 120 HG2 GLN 17 HG2 GLN 17 22.864 7.216 4.805 121 HG3 GLN 17 HG3 GLN 17 21.918 7.494 3.343 122 HE21 GLN 17 HE21 GLN 17 24.120 7.627 2.429 123 HE22 GLN 17 HE22 GLN 17 24.910 9.163 2.435 124 H CYS 18 H CYS 18 18.442 8.720 5.279 125 HA CYS 18 HA CYS 18 17.926 10.526 7.335 126 HB2 CYS 18 HB2 CYS 18 16.251 9.215 5.235 127 HB3 CYS 18 HB3 CYS 18 15.446 10.121 6.512 128 H ARG 19 H ARG 19 17.242 7.108 7.088 129 HA ARG 19 HA ARG 19 15.327 6.821 9.085 130 HB2 ARG 19 HB2 ARG 19 15.919 4.986 7.614 131 HB3 ARG 19 HB3 ARG 19 17.549 4.941 8.273 132 HG2 ARG 19 HG2 ARG 19 16.529 4.377 10.495 133 HG3 ARG 19 HG3 ARG 19 14.987 4.194 9.655 134 HD2 ARG 19 HD2 ARG 19 16.512 2.654 8.091 135 HD3 ARG 19 HD3 ARG 19 17.402 2.482 9.603 136 HE ARG 19 HE ARG 19 14.819 1.391 8.979 137 HH11 ARG 19 HH11 ARG 19 16.947 2.423 11.534 138 HH12 ARG 19 HH12 ARG 19 16.202 1.422 12.736 139 HH21 ARG 19 HH21 ARG 19 13.829 0.070 10.552 140 HH22 ARG 19 HH22 ARG 19 14.429 0.084 12.176 141 H ASP 20 H ASP 20 18.825 7.112 9.313 142 HA ASP 20 HA ASP 20 18.853 6.621 12.158 143 HB2 ASP 20 HB2 ASP 20 20.911 7.275 10.088 144 HB3 ASP 20 HB3 ASP 20 21.299 7.528 11.787 145 H LYS 21 H LYS 21 19.425 9.420 10.039 146 HA LYS 21 HA LYS 21 19.894 11.318 12.023 147 HB2 LYS 21 HB2 LYS 21 18.519 11.769 9.368 148 HB3 LYS 21 HB3 LYS 21 19.318 12.993 10.348 149 HG2 LYS 21 HG2 LYS 21 21.431 12.223 9.826 150 HG3 LYS 21 HG3 LYS 21 20.849 10.615 9.388 151 HD2 LYS 21 HD2 LYS 21 20.208 11.269 7.291 152 HD3 LYS 21 HD3 LYS 21 19.899 12.935 7.787 153 HE2 LYS 21 HE2 LYS 21 21.822 12.960 6.386 154 HE3 LYS 21 HE3 LYS 21 22.377 13.220 8.039 155 HZ1 LYS 21 HZ1 LYS 21 23.300 11.327 6.290 156 HZ2 LYS 21 HZ2 LYS 21 22.330 10.451 7.364 157 HZ3 LYS 21 HZ3 LYS 21 23.608 11.391 7.952 158 H VAL 22 H VAL 22 16.829 10.771 10.274 159 HA VAL 22 HA VAL 22 15.238 12.448 11.818 160 HB VAL 22 HB VAL 22 14.396 9.887 10.453 161 HG11 VAL 22 HG11 VAL 22 12.429 10.289 11.425 162 HG12 VAL 22 HG12 VAL 22 12.940 11.885 11.980 163 HG13 VAL 22 HG13 VAL 22 12.302 11.680 10.348 164 HG21 VAL 22 HG21 VAL 22 15.578 11.601 9.032 165 HG22 VAL 22 HG22 VAL 22 13.944 11.181 8.516 166 HG23 VAL 22 HG23 VAL 22 14.237 12.693 9.375 167 H LYS 23 H LYS 23 16.486 9.299 12.519 168 HA LYS 23 HA LYS 23 16.260 7.882 14.289 169 HB2 LYS 23 HB2 LYS 23 15.848 10.585 15.539 170 HB3 LYS 23 HB3 LYS 23 15.787 9.121 16.512 171 HG2 LYS 23 HG2 LYS 23 18.078 8.575 15.562 172 HG3 LYS 23 HG3 LYS 23 18.108 10.240 14.974 173 HD2 LYS 23 HD2 LYS 23 17.516 10.856 17.419 174 HD3 LYS 23 HD3 LYS 23 18.085 9.228 17.795 175 HE2 LYS 23 HE2 LYS 23 20.257 9.696 17.082 176 HE3 LYS 23 HE3 LYS 23 19.749 11.108 16.158 177 HZ1 LYS 23 HZ1 LYS 23 20.559 12.177 17.950 178 HZ2 LYS 23 HZ2 LYS 23 20.343 10.863 18.992 179 HZ3 LYS 23 HZ3 LYS 23 19.029 11.853 18.597 180 H THR 24 H THR 24 14.108 7.631 12.778 181 HA THR 24 HA THR 24 11.912 7.416 14.722 182 HB THR 24 HB THR 24 11.621 8.290 11.841 183 HG1 THR 24 HG1 THR 24 12.290 9.826 13.627 184 HG21 THR 24 HG21 THR 24 9.196 8.624 12.624 185 HG22 THR 24 HG22 THR 24 9.612 7.527 13.941 186 HG23 THR 24 HG23 THR 24 9.725 6.980 12.269 187 H ASP 25 H ASP 25 11.461 5.341 15.001 188 HA ASP 25 HA ASP 25 12.352 3.271 13.320 189 HB2 ASP 25 HB2 ASP 25 11.204 1.786 14.762 190 HB3 ASP 25 HB3 ASP 25 11.715 3.125 15.786 191 H GLY 26 H GLY 26 11.473 2.258 11.608 192 HA2 GLY 26 HA2 GLY 26 9.795 1.533 10.150 193 HA3 GLY 26 HA3 GLY 26 8.641 2.536 11.017 194 H TYR 27 H TYR 27 11.023 4.620 10.596 195 HA TYR 27 HA TYR 27 9.744 6.112 8.605 196 HB2 TYR 27 HB2 TYR 27 11.326 7.008 10.332 197 HB3 TYR 27 HB3 TYR 27 12.653 6.321 9.402 198 HD1 TYR 27 HD1 TYR 27 9.980 8.865 9.381 199 HD2 TYR 27 HD2 TYR 27 13.468 7.397 7.435 200 HE1 TYR 27 HE1 TYR 27 10.075 10.911 8.019 201 HE2 TYR 27 HE2 TYR 27 13.573 9.439 6.069 202 HH TYR 27 HH TYR 27 12.274 12.152 6.715 203 H PHE 28 H PHE 28 12.691 4.127 8.427 204 HA PHE 28 HA PHE 28 13.360 4.562 5.781 205 HB2 PHE 28 HB2 PHE 28 14.859 3.343 7.201 206 HB3 PHE 28 HB3 PHE 28 13.661 2.082 7.478 207 HD1 PHE 28 HD1 PHE 28 13.173 0.430 5.758 208 HD2 PHE 28 HD2 PHE 28 16.160 3.408 5.187 209 HE1 PHE 28 HE1 PHE 28 14.085 -0.852 3.865 210 HE2 PHE 28 HE2 PHE 28 17.076 2.131 3.293 211 HZ PHE 28 HZ PHE 28 16.039 -0.002 2.631 212 H TYR 29 H TYR 29 11.137 2.143 7.121 213 HA TYR 29 HA TYR 29 10.467 1.056 4.559 214 HB2 TYR 29 HB2 TYR 29 10.274 -0.387 6.461 215 HB3 TYR 29 HB3 TYR 29 9.225 0.754 7.296 216 HD1 TYR 29 HD1 TYR 29 9.412 -1.793 4.669 217 HD2 TYR 29 HD2 TYR 29 6.875 0.935 6.725 218 HE1 TYR 29 HE1 TYR 29 7.442 -2.933 3.738 219 HE2 TYR 29 HE2 TYR 29 4.898 -0.199 5.801 220 HH TYR 29 HH TYR 29 4.879 -3.152 4.572 221 H GLU 30 H GLU 30 9.358 3.702 6.468 222 HA GLU 30 HA GLU 30 6.761 3.922 5.289 223 HB2 GLU 30 HB2 GLU 30 7.167 4.871 7.480 224 HB3 GLU 30 HB3 GLU 30 8.433 5.907 6.837 225 HG2 GLU 30 HG2 GLU 30 6.826 7.162 5.561 226 HG3 GLU 30 HG3 GLU 30 5.535 6.064 6.044 227 H CYS 31 H CYS 31 9.766 5.806 4.918 228 HA CYS 31 HA CYS 31 8.837 7.417 2.807 229 HB2 CYS 31 HB2 CYS 31 11.258 7.870 2.392 230 HB3 CYS 31 HB3 CYS 31 10.776 8.087 4.071 231 H CYS 32 H CYS 32 10.133 4.195 2.891 232 HA CYS 32 HA CYS 32 10.933 3.947 0.208 233 HB2 CYS 32 HB2 CYS 32 10.250 2.078 2.412 234 HB3 CYS 32 HB3 CYS 32 10.208 1.424 0.778 235 H THR 33 H THR 33 7.818 4.013 1.684 236 HA THR 33 HA THR 33 6.594 3.461 -0.936 237 HB THR 33 HB THR 33 4.710 2.354 0.143 238 HG1 THR 33 HG1 THR 33 6.201 2.708 2.550 239 HG21 THR 33 HG21 THR 33 7.092 1.224 -0.345 240 HG22 THR 33 HG22 THR 33 5.716 0.320 0.287 241 HG23 THR 33 HG23 THR 33 6.970 0.898 1.383 242 H SER 34 H SER 34 7.307 5.922 0.715 243 HA SER 34 HA SER 34 4.663 7.190 0.500 244 HB2 SER 34 HB2 SER 34 5.269 6.752 2.899 245 HB3 SER 34 HB3 SER 34 6.659 7.815 2.685 246 HG SER 34 HG SER 34 4.009 8.433 3.011 247 H ASP 35 H ASP 35 4.901 8.443 -1.244 248 HA ASP 35 HA ASP 35 7.340 9.603 -2.080 249 HB2 ASP 35 HB2 ASP 35 5.260 9.101 -3.489 250 HB3 ASP 35 HB3 ASP 35 4.608 10.611 -2.858 251 H SER 36 H SER 36 4.658 10.785 -0.138 252 HA SER 36 HA SER 36 5.419 13.506 -0.095 253 HB2 SER 36 HB2 SER 36 3.936 13.657 1.895 254 HB3 SER 36 HB3 SER 36 3.170 12.826 0.541 255 HG SER 36 HG SER 36 3.069 11.860 2.774 256 H THR 37 H THR 37 5.935 10.894 2.271 257 HA THR 37 HA THR 37 7.393 12.325 4.148 258 HB THR 37 HB THR 37 7.842 9.428 3.406 259 HG1 THR 37 HG1 THR 37 5.855 10.729 4.938 260 HG21 THR 37 HG21 THR 37 8.607 11.135 5.734 261 HG22 THR 37 HG22 THR 37 9.540 9.896 4.894 262 HG23 THR 37 HG23 THR 37 8.248 9.430 6.000 263 H PHE 38 H PHE 38 8.346 11.145 1.031 264 HA PHE 38 HA PHE 38 11.154 11.188 1.435 265 HB2 PHE 38 HB2 PHE 38 9.747 10.102 -0.476 266 HB3 PHE 38 HB3 PHE 38 9.891 11.681 -1.241 267 HD1 PHE 38 HD1 PHE 38 11.912 8.934 0.227 268 HD2 PHE 38 HD2 PHE 38 11.782 12.221 -2.474 269 HE1 PHE 38 HE1 PHE 38 14.129 8.308 -0.635 270 HE2 PHE 38 HE2 PHE 38 13.999 11.600 -3.341 271 HZ PHE 38 HZ PHE 38 15.176 9.642 -2.421 272 H LYS 39 H LYS 39 8.791 13.606 0.556 273 HA LYS 39 HA LYS 39 10.483 15.577 -0.479 274 HB2 LYS 39 HB2 LYS 39 7.946 15.938 1.128 275 HB3 LYS 39 HB3 LYS 39 8.704 17.168 0.125 276 HG2 LYS 39 HG2 LYS 39 7.703 14.539 -0.937 277 HG3 LYS 39 HG3 LYS 39 6.743 16.020 -0.907 278 HD2 LYS 39 HD2 LYS 39 9.456 15.958 -2.184 279 HD3 LYS 39 HD3 LYS 39 8.023 15.423 -3.065 280 HE2 LYS 39 HE2 LYS 39 8.094 18.084 -1.686 281 HE3 LYS 39 HE3 LYS 39 8.776 17.878 -3.298 282 HZ1 LYS 39 HZ1 LYS 39 6.754 17.695 -4.222 283 HZ2 LYS 39 HZ2 LYS 39 6.226 18.498 -2.830 284 HZ3 LYS 39 HZ3 LYS 39 6.105 16.814 -2.932 285 H LYS 40 H LYS 40 9.731 14.681 2.828 286 HA LYS 40 HA LYS 40 10.990 16.963 4.012 287 HB2 LYS 40 HB2 LYS 40 10.513 14.340 5.407 288 HB3 LYS 40 HB3 LYS 40 10.528 15.959 6.095 289 HG2 LYS 40 HG2 LYS 40 8.420 14.755 4.318 290 HG3 LYS 40 HG3 LYS 40 8.272 15.186 6.023 291 HD2 LYS 40 HD2 LYS 40 8.747 17.113 3.749 292 HD3 LYS 40 HD3 LYS 40 7.210 16.853 4.577 293 HE2 LYS 40 HE2 LYS 40 8.565 17.434 6.716 294 HE3 LYS 40 HE3 LYS 40 9.711 18.151 5.583 295 HZ1 LYS 40 HZ1 LYS 40 7.098 18.980 4.933 296 HZ2 LYS 40 HZ2 LYS 40 8.420 19.922 5.407 297 HZ3 LYS 40 HZ3 LYS 40 7.377 19.280 6.575 298 H CYS 41 H CYS 41 11.909 13.547 3.624 299 HA CYS 41 HA CYS 41 14.441 13.760 4.827 300 HB2 CYS 41 HB2 CYS 41 13.474 11.588 4.511 301 HB3 CYS 41 HB3 CYS 41 13.358 11.830 2.771 302 H GLN 42 H GLN 42 13.335 14.345 1.548 303 HA GLN 42 HA GLN 42 15.801 14.440 0.241 304 HB2 GLN 42 HB2 GLN 42 13.145 15.738 -0.263 305 HB3 GLN 42 HB3 GLN 42 14.529 16.139 -1.271 306 HG2 GLN 42 HG2 GLN 42 13.821 13.279 -0.840 307 HG3 GLN 42 HG3 GLN 42 12.874 14.249 -1.967 308 HE21 GLN 42 HE21 GLN 42 13.676 14.680 -3.937 309 HE22 GLN 42 HE22 GLN 42 15.233 14.179 -4.494 310 H ASP 43 H ASP 43 14.074 16.901 2.082 311 HA ASP 43 HA ASP 43 15.862 19.026 1.450 312 HB2 ASP 43 HB2 ASP 43 13.412 19.038 2.453 313 HB3 ASP 43 HB3 ASP 43 14.282 19.031 3.985 314 H LEU 44 H LEU 44 15.554 16.820 4.208 315 HA LEU 44 HA LEU 44 17.497 17.887 5.867 316 HB2 LEU 44 HB2 LEU 44 16.824 14.979 5.439 317 HB3 LEU 44 HB3 LEU 44 17.707 15.632 6.817 318 HG LEU 44 HG LEU 44 14.808 16.096 6.129 319 HD11 LEU 44 HD11 LEU 44 16.030 14.028 7.501 320 HD12 LEU 44 HD12 LEU 44 14.327 14.481 7.579 321 HD13 LEU 44 HD13 LEU 44 15.463 15.111 8.772 322 HD21 LEU 44 HD21 LEU 44 14.915 17.243 8.452 323 HD22 LEU 44 HD22 LEU 44 15.415 18.143 7.020 324 HD23 LEU 44 HD23 LEU 44 16.630 17.436 8.086 325 H LEU 45 H LEU 45 17.900 15.352 3.396 326 HA LEU 45 HA LEU 45 20.690 15.098 3.702 327 HB2 LEU 45 HB2 LEU 45 18.949 14.516 1.311 328 HB3 LEU 45 HB3 LEU 45 20.620 13.990 1.499 329 HG LEU 45 HG LEU 45 18.267 13.111 3.171 330 HD11 LEU 45 HD11 LEU 45 19.971 11.385 1.414 331 HD12 LEU 45 HD12 LEU 45 18.577 12.251 0.767 332 HD13 LEU 45 HD13 LEU 45 18.360 11.072 2.061 333 HD21 LEU 45 HD21 LEU 45 21.206 12.761 3.467 334 HD22 LEU 45 HD22 LEU 45 20.153 11.406 3.874 335 HD23 LEU 45 HD23 LEU 45 19.959 12.953 4.700 336 H HIS 46 H HIS 46 18.722 17.381 1.997 337 HA HIS 46 HA HIS 46 21.107 18.503 0.689 338 HB2 HIS 46 HB2 HIS 46 18.211 18.467 -0.016 339 HB3 HIS 46 HB3 HIS 46 19.157 19.871 -0.500 340 HD1 HIS 46 HD1 HIS 46 21.712 18.715 -1.496 341 HD2 HIS 46 HD2 HIS 46 18.042 16.900 -2.204 342 HE1 HIS 46 HE1 HIS 46 22.058 17.266 -3.522 Start of MODEL 23 1 H1 ALA 1 H1 ALA 1 0.058 -0.222 0.511 2 HA ALA 1 HA ALA 1 2.605 0.775 0.861 3 HB1 ALA 1 HB1 ALA 1 1.678 0.030 2.819 4 HB2 ALA 1 HB2 ALA 1 1.094 -1.471 2.101 5 HB3 ALA 1 HB3 ALA 1 2.806 -1.283 2.478 6 H ASP 2 H ASP 2 2.989 0.104 -1.625 7 HA ASP 2 HA ASP 2 4.254 -2.512 -1.814 8 HB2 ASP 2 HB2 ASP 2 2.818 -1.611 -3.661 9 HB3 ASP 2 HB3 ASP 2 4.035 -0.368 -3.934 10 H ASN 3 H ASN 3 6.386 -2.866 -1.725 11 HA ASN 3 HA ASN 3 8.132 -0.738 -0.942 12 HB2 ASN 3 HB2 ASN 3 8.331 -3.685 -1.240 13 HB3 ASN 3 HB3 ASN 3 9.836 -2.777 -1.354 14 HD21 ASN 3 HD21 ASN 3 7.949 -4.417 0.706 15 HD22 ASN 3 HD22 ASN 3 8.370 -3.644 2.193 16 H LYS 4 H LYS 4 8.765 0.705 -2.414 17 HA LYS 4 HA LYS 4 9.269 -0.105 -5.162 18 HB2 LYS 4 HB2 LYS 4 9.216 2.572 -3.774 19 HB3 LYS 4 HB3 LYS 4 9.723 2.386 -5.447 20 HG2 LYS 4 HG2 LYS 4 7.626 2.182 -6.183 21 HG3 LYS 4 HG3 LYS 4 7.160 1.120 -4.852 22 HD2 LYS 4 HD2 LYS 4 6.544 2.872 -3.493 23 HD3 LYS 4 HD3 LYS 4 7.618 4.016 -4.302 24 HE2 LYS 4 HE2 LYS 4 5.364 2.849 -5.855 25 HE3 LYS 4 HE3 LYS 4 4.996 4.080 -4.648 26 HZ1 LYS 4 HZ1 LYS 4 5.356 5.318 -6.538 27 HZ2 LYS 4 HZ2 LYS 4 6.597 4.319 -7.106 28 HZ3 LYS 4 HZ3 LYS 4 6.884 5.371 -5.813 29 H CYS 5 H CYS 5 11.031 1.182 -2.382 30 HA CYS 5 HA CYS 5 13.502 1.622 -3.586 31 HB2 CYS 5 HB2 CYS 5 14.448 1.305 -1.297 32 HB3 CYS 5 HB3 CYS 5 13.075 2.406 -1.346 33 H GLU 6 H GLU 6 11.917 -1.332 -2.753 34 HA GLU 6 HA GLU 6 14.016 -3.099 -2.435 35 HB2 GLU 6 HB2 GLU 6 12.510 -4.833 -2.972 36 HB3 GLU 6 HB3 GLU 6 11.518 -3.562 -2.272 37 HG2 GLU 6 HG2 GLU 6 10.965 -2.823 -4.589 38 HG3 GLU 6 HG3 GLU 6 11.807 -4.253 -5.183 39 H ASN 7 H ASN 7 12.816 -1.589 -5.346 40 HA ASN 7 HA ASN 7 14.661 -3.180 -6.981 41 HB2 ASN 7 HB2 ASN 7 12.218 -2.886 -7.639 42 HB3 ASN 7 HB3 ASN 7 12.612 -1.204 -7.984 43 HD21 ASN 7 HD21 ASN 7 12.744 -0.940 -10.086 44 HD22 ASN 7 HD22 ASN 7 13.539 -1.996 -11.199 45 H SER 8 H SER 8 14.055 0.039 -5.803 46 HA SER 8 HA SER 8 16.153 1.172 -7.487 47 HB2 SER 8 HB2 SER 8 14.107 2.483 -7.223 48 HB3 SER 8 HB3 SER 8 14.308 2.479 -5.471 49 HG SER 8 HG SER 8 15.415 4.111 -7.312 50 H LEU 9 H LEU 9 18.178 0.971 -6.818 51 HA LEU 9 HA LEU 9 18.900 0.354 -4.143 52 HB2 LEU 9 HB2 LEU 9 21.152 0.415 -4.892 53 HB3 LEU 9 HB3 LEU 9 20.182 -0.295 -6.181 54 HG LEU 9 HG LEU 9 20.202 2.225 -7.044 55 HD11 LEU 9 HD11 LEU 9 22.009 2.311 -4.889 56 HD12 LEU 9 HD12 LEU 9 21.688 3.562 -6.089 57 HD13 LEU 9 HD13 LEU 9 22.973 2.386 -6.364 58 HD21 LEU 9 HD21 LEU 9 20.952 0.748 -8.594 59 HD22 LEU 9 HD22 LEU 9 22.013 -0.082 -7.456 60 HD23 LEU 9 HD23 LEU 9 22.502 1.463 -8.152 61 H ARG 10 H ARG 10 18.865 3.321 -6.040 62 HA ARG 10 HA ARG 10 20.243 4.917 -4.136 63 HB2 ARG 10 HB2 ARG 10 18.649 5.414 -6.598 64 HB3 ARG 10 HB3 ARG 10 18.861 6.762 -5.489 65 HG2 ARG 10 HG2 ARG 10 21.348 6.268 -5.598 66 HG3 ARG 10 HG3 ARG 10 20.967 5.221 -6.966 67 HD2 ARG 10 HD2 ARG 10 21.650 7.480 -7.668 68 HD3 ARG 10 HD3 ARG 10 20.006 7.084 -8.170 69 HE ARG 10 HE ARG 10 20.080 8.469 -5.672 70 HH11 ARG 10 HH11 ARG 10 20.204 8.879 -9.127 71 HH12 ARG 10 HH12 ARG 10 19.603 10.504 -9.086 72 HH21 ARG 10 HH21 ARG 10 19.288 10.607 -5.606 73 HH22 ARG 10 HH22 ARG 10 19.084 11.486 -7.083 74 H ARG 11 H ARG 11 16.904 3.996 -4.579 75 HA ARG 11 HA ARG 11 15.772 5.963 -2.868 76 HB2 ARG 11 HB2 ARG 11 14.456 4.742 -4.556 77 HB3 ARG 11 HB3 ARG 11 14.693 3.251 -3.654 78 HG2 ARG 11 HG2 ARG 11 12.592 3.879 -2.978 79 HG3 ARG 11 HG3 ARG 11 13.596 4.571 -1.702 80 HD2 ARG 11 HD2 ARG 11 12.149 6.308 -2.251 81 HD3 ARG 11 HD3 ARG 11 13.611 6.691 -3.160 82 HE ARG 11 HE ARG 11 12.161 5.273 -4.936 83 HH11 ARG 11 HH11 ARG 11 11.414 8.007 -2.914 84 HH12 ARG 11 HH12 ARG 11 10.250 8.668 -4.013 85 HH21 ARG 11 HH21 ARG 11 10.631 6.134 -6.392 86 HH22 ARG 11 HH22 ARG 11 9.805 7.601 -5.991 87 H GLU 12 H GLU 12 16.894 2.647 -2.382 88 HA GLU 12 HA GLU 12 16.029 2.446 0.315 89 HB2 GLU 12 HB2 GLU 12 16.429 0.424 -0.891 90 HB3 GLU 12 HB3 GLU 12 18.070 0.911 -1.289 91 HG2 GLU 12 HG2 GLU 12 17.339 0.652 1.576 92 HG3 GLU 12 HG3 GLU 12 17.561 -0.818 0.629 93 H ILE 13 H ILE 13 19.235 3.030 -1.123 94 HA ILE 13 HA ILE 13 20.668 3.354 1.237 95 HB ILE 13 HB ILE 13 21.124 4.770 -1.392 96 HG12 ILE 13 HG12 ILE 13 22.534 2.301 -0.403 97 HG13 ILE 13 HG13 ILE 13 21.033 2.193 -1.316 98 HG21 ILE 13 HG21 ILE 13 22.384 5.894 0.272 99 HG22 ILE 13 HG22 ILE 13 22.886 4.376 1.014 100 HG23 ILE 13 HG23 ILE 13 23.506 4.828 -0.573 101 HD11 ILE 13 HD11 ILE 13 23.670 3.303 -2.223 102 HD12 ILE 13 HD12 ILE 13 22.796 1.907 -2.854 103 HD13 ILE 13 HD13 ILE 13 22.167 3.533 -3.114 104 H ALA 14 H ALA 14 18.692 5.655 -0.547 105 HA ALA 14 HA ALA 14 19.469 7.960 0.910 106 HB1 ALA 14 HB1 ALA 14 17.089 8.713 0.030 107 HB2 ALA 14 HB2 ALA 14 18.477 8.569 -1.050 108 HB3 ALA 14 HB3 ALA 14 17.280 7.276 -0.976 109 H CYS 15 H CYS 15 16.839 5.625 1.285 110 HA CYS 15 HA CYS 15 15.566 6.993 3.431 111 HB2 CYS 15 HB2 CYS 15 15.354 4.273 2.211 112 HB3 CYS 15 HB3 CYS 15 14.630 4.546 3.792 113 H GLY 16 H GLY 16 18.047 4.506 3.225 114 HA2 GLY 16 HA2 GLY 16 18.099 3.659 5.880 115 HA3 GLY 16 HA3 GLY 16 19.488 3.668 4.803 116 H GLN 17 H GLN 17 19.838 6.366 4.373 117 HA GLN 17 HA GLN 17 21.247 7.131 6.693 118 HB2 GLN 17 HB2 GLN 17 20.479 8.644 4.199 119 HB3 GLN 17 HB3 GLN 17 21.457 9.354 5.477 120 HG2 GLN 17 HG2 GLN 17 22.990 7.321 5.151 121 HG3 GLN 17 HG3 GLN 17 22.131 7.104 3.626 122 HE21 GLN 17 HE21 GLN 17 23.041 8.024 1.945 123 HE22 GLN 17 HE22 GLN 17 24.067 9.413 1.969 124 H CYS 18 H CYS 18 18.351 8.580 5.194 125 HA CYS 18 HA CYS 18 17.826 10.455 7.185 126 HB2 CYS 18 HB2 CYS 18 16.249 9.160 5.030 127 HB3 CYS 18 HB3 CYS 18 15.334 9.947 6.312 128 H ARG 19 H ARG 19 17.094 7.042 7.027 129 HA ARG 19 HA ARG 19 15.150 6.867 9.023 130 HB2 ARG 19 HB2 ARG 19 15.681 4.990 7.568 131 HB3 ARG 19 HB3 ARG 19 17.295 4.880 8.256 132 HG2 ARG 19 HG2 ARG 19 16.175 4.430 10.478 133 HG3 ARG 19 HG3 ARG 19 14.674 4.238 9.569 134 HD2 ARG 19 HD2 ARG 19 15.281 2.090 9.389 135 HD3 ARG 19 HD3 ARG 19 16.399 2.666 8.154 136 HE ARG 19 HE ARG 19 17.589 2.863 10.707 137 HH11 ARG 19 HH11 ARG 19 16.659 0.520 8.306 138 HH12 ARG 19 HH12 ARG 19 17.875 -0.626 8.764 139 HH21 ARG 19 HH21 ARG 19 19.194 1.363 11.319 140 HH22 ARG 19 HH22 ARG 19 19.316 -0.146 10.479 141 H ASP 20 H ASP 20 18.659 7.023 9.233 142 HA ASP 20 HA ASP 20 18.680 6.575 12.086 143 HB2 ASP 20 HB2 ASP 20 20.827 7.330 10.102 144 HB3 ASP 20 HB3 ASP 20 21.133 7.181 11.831 145 H LYS 21 H LYS 21 19.330 9.318 9.918 146 HA LYS 21 HA LYS 21 19.873 11.224 11.887 147 HB2 LYS 21 HB2 LYS 21 18.891 11.371 9.061 148 HB3 LYS 21 HB3 LYS 21 18.931 12.832 10.040 149 HG2 LYS 21 HG2 LYS 21 21.358 11.104 9.810 150 HG3 LYS 21 HG3 LYS 21 20.949 12.255 8.536 151 HD2 LYS 21 HD2 LYS 21 20.994 14.081 10.127 152 HD3 LYS 21 HD3 LYS 21 21.286 12.954 11.453 153 HE2 LYS 21 HE2 LYS 21 23.163 12.972 9.139 154 HE3 LYS 21 HE3 LYS 21 23.262 14.277 10.321 155 HZ1 LYS 21 HZ1 LYS 21 24.333 12.940 11.699 156 HZ2 LYS 21 HZ2 LYS 21 24.335 11.726 10.521 157 HZ3 LYS 21 HZ3 LYS 21 23.083 11.801 11.656 158 H VAL 22 H VAL 22 16.818 10.817 10.084 159 HA VAL 22 HA VAL 22 15.263 12.573 11.542 160 HB VAL 22 HB VAL 22 14.341 9.964 10.328 161 HG11 VAL 22 HG11 VAL 22 12.398 10.523 11.284 162 HG12 VAL 22 HG12 VAL 22 12.952 12.155 11.663 163 HG13 VAL 22 HG13 VAL 22 12.312 11.790 10.060 164 HG21 VAL 22 HG21 VAL 22 15.506 12.170 9.074 165 HG22 VAL 22 HG22 VAL 22 14.613 10.857 8.308 166 HG23 VAL 22 HG23 VAL 22 13.774 12.332 8.788 167 H LYS 23 H LYS 23 16.309 9.355 12.365 168 HA LYS 23 HA LYS 23 16.090 8.086 14.241 169 HB2 LYS 23 HB2 LYS 23 15.671 10.859 15.315 170 HB3 LYS 23 HB3 LYS 23 15.534 9.462 16.375 171 HG2 LYS 23 HG2 LYS 23 17.868 8.839 15.414 172 HG3 LYS 23 HG3 LYS 23 17.934 10.547 14.975 173 HD2 LYS 23 HD2 LYS 23 17.337 9.546 17.755 174 HD3 LYS 23 HD3 LYS 23 18.949 10.000 17.197 175 HE2 LYS 23 HE2 LYS 23 18.070 12.255 16.658 176 HE3 LYS 23 HE3 LYS 23 16.519 11.781 17.348 177 HZ1 LYS 23 HZ1 LYS 23 18.994 12.492 18.675 178 HZ2 LYS 23 HZ2 LYS 23 18.185 11.165 19.340 179 HZ3 LYS 23 HZ3 LYS 23 17.395 12.654 19.204 180 H THR 24 H THR 24 14.009 7.678 12.720 181 HA THR 24 HA THR 24 11.758 7.568 14.600 182 HB THR 24 HB THR 24 11.523 8.368 11.693 183 HG1 THR 24 HG1 THR 24 12.134 9.924 13.529 184 HG21 THR 24 HG21 THR 24 9.643 7.005 12.202 185 HG22 THR 24 HG22 THR 24 9.094 8.677 12.318 186 HG23 THR 24 HG23 THR 24 9.440 7.757 13.783 187 H ASP 25 H ASP 25 11.307 5.499 14.925 188 HA ASP 25 HA ASP 25 12.223 3.393 13.295 189 HB2 ASP 25 HB2 ASP 25 10.268 3.580 15.565 190 HB3 ASP 25 HB3 ASP 25 10.447 2.070 14.675 191 H GLY 26 H GLY 26 11.466 2.633 11.437 192 HA2 GLY 26 HA2 GLY 26 9.729 1.756 10.066 193 HA3 GLY 26 HA3 GLY 26 8.588 2.810 10.887 194 H TYR 27 H TYR 27 11.012 4.833 10.433 195 HA TYR 27 HA TYR 27 9.794 6.303 8.399 196 HB2 TYR 27 HB2 TYR 27 11.455 7.142 10.114 197 HB3 TYR 27 HB3 TYR 27 12.725 6.443 9.116 198 HD1 TYR 27 HD1 TYR 27 10.164 9.074 9.314 199 HD2 TYR 27 HD2 TYR 27 13.395 7.481 7.051 200 HE1 TYR 27 HE1 TYR 27 10.228 11.132 7.969 201 HE2 TYR 27 HE2 TYR 27 13.470 9.535 5.701 202 HH TYR 27 HH TYR 27 11.090 12.114 6.146 203 H PHE 28 H PHE 28 12.654 4.194 8.260 204 HA PHE 28 HA PHE 28 13.330 4.532 5.601 205 HB2 PHE 28 HB2 PHE 28 14.778 3.283 7.049 206 HB3 PHE 28 HB3 PHE 28 13.528 2.083 7.358 207 HD1 PHE 28 HD1 PHE 28 12.967 0.410 5.682 208 HD2 PHE 28 HD2 PHE 28 16.072 3.247 5.028 209 HE1 PHE 28 HE1 PHE 28 13.816 -0.954 3.819 210 HE2 PHE 28 HE2 PHE 28 16.925 1.888 3.162 211 HZ PHE 28 HZ PHE 28 15.798 -0.216 2.557 212 H TYR 29 H TYR 29 10.998 2.261 7.011 213 HA TYR 29 HA TYR 29 10.273 1.128 4.485 214 HB2 TYR 29 HB2 TYR 29 10.077 0.040 6.803 215 HB3 TYR 29 HB3 TYR 29 8.610 0.995 6.993 216 HD1 TYR 29 HD1 TYR 29 6.733 0.664 5.323 217 HD2 TYR 29 HD2 TYR 29 10.056 -1.979 5.596 218 HE1 TYR 29 HE1 TYR 29 5.450 -1.061 4.130 219 HE2 TYR 29 HE2 TYR 29 8.783 -3.712 4.402 220 HH TYR 29 HH TYR 29 5.471 -3.104 3.267 221 H GLU 30 H GLU 30 9.276 3.871 6.329 222 HA GLU 30 HA GLU 30 6.701 4.185 5.131 223 HB2 GLU 30 HB2 GLU 30 7.138 5.177 7.292 224 HB3 GLU 30 HB3 GLU 30 8.465 6.123 6.633 225 HG2 GLU 30 HG2 GLU 30 7.054 7.582 5.527 226 HG3 GLU 30 HG3 GLU 30 5.705 6.449 5.543 227 H CYS 31 H CYS 31 9.793 5.909 4.711 228 HA CYS 31 HA CYS 31 8.941 7.499 2.551 229 HB2 CYS 31 HB2 CYS 31 11.380 7.833 2.133 230 HB3 CYS 31 HB3 CYS 31 10.906 8.119 3.804 231 H CYS 32 H CYS 32 10.094 4.227 2.737 232 HA CYS 32 HA CYS 32 10.878 3.872 0.056 233 HB2 CYS 32 HB2 CYS 32 10.181 2.108 2.334 234 HB3 CYS 32 HB3 CYS 32 10.052 1.393 0.730 235 H THR 33 H THR 33 7.775 4.053 1.563 236 HA THR 33 HA THR 33 6.512 3.438 -1.027 237 HB THR 33 HB THR 33 4.657 2.380 0.038 238 HG1 THR 33 HG1 THR 33 4.171 3.071 1.974 239 HG21 THR 33 HG21 THR 33 5.687 0.416 0.415 240 HG22 THR 33 HG22 THR 33 6.668 1.075 1.724 241 HG23 THR 33 HG23 THR 33 7.168 1.298 0.048 242 H SER 34 H SER 34 7.342 5.958 0.473 243 HA SER 34 HA SER 34 4.759 7.329 0.180 244 HB2 SER 34 HB2 SER 34 6.758 7.778 2.409 245 HB3 SER 34 HB3 SER 34 5.338 8.780 2.110 246 HG SER 34 HG SER 34 4.192 7.355 3.125 247 H ASP 35 H ASP 35 5.119 8.403 -1.674 248 HA ASP 35 HA ASP 35 7.617 9.456 -2.477 249 HB2 ASP 35 HB2 ASP 35 6.384 10.543 -4.272 250 HB3 ASP 35 HB3 ASP 35 5.796 8.897 -4.055 251 H SER 36 H SER 36 4.869 10.829 -0.764 252 HA SER 36 HA SER 36 5.754 13.528 -0.873 253 HB2 SER 36 HB2 SER 36 3.466 13.286 -0.421 254 HB3 SER 36 HB3 SER 36 3.743 12.046 0.802 255 HG SER 36 HG SER 36 3.205 14.109 1.694 256 H THR 37 H THR 37 6.127 10.925 1.487 257 HA THR 37 HA THR 37 7.362 12.441 3.511 258 HB THR 37 HB THR 37 7.711 9.499 2.902 259 HG1 THR 37 HG1 THR 37 5.830 10.951 4.460 260 HG21 THR 37 HG21 THR 37 8.390 11.179 5.305 261 HG22 THR 37 HG22 THR 37 9.443 10.101 4.389 262 HG23 THR 37 HG23 THR 37 8.168 9.433 5.408 263 H PHE 38 H PHE 38 8.560 11.112 0.543 264 HA PHE 38 HA PHE 38 11.315 11.066 1.190 265 HB2 PHE 38 HB2 PHE 38 9.982 10.061 -0.854 266 HB3 PHE 38 HB3 PHE 38 10.389 11.602 -1.602 267 HD1 PHE 38 HD1 PHE 38 11.870 8.635 0.052 268 HD2 PHE 38 HD2 PHE 38 12.498 11.955 -2.535 269 HE1 PHE 38 HE1 PHE 38 14.094 7.757 -0.530 270 HE2 PHE 38 HE2 PHE 38 14.722 11.082 -3.122 271 HZ PHE 38 HZ PHE 38 15.522 8.980 -2.120 272 H LYS 39 H LYS 39 9.161 13.558 -0.016 273 HA LYS 39 HA LYS 39 10.955 15.449 -0.925 274 HB2 LYS 39 HB2 LYS 39 8.304 15.713 0.472 275 HB3 LYS 39 HB3 LYS 39 9.205 17.129 -0.052 276 HG2 LYS 39 HG2 LYS 39 9.132 16.357 -2.351 277 HG3 LYS 39 HG3 LYS 39 8.288 14.891 -1.846 278 HD2 LYS 39 HD2 LYS 39 6.610 16.335 -2.653 279 HD3 LYS 39 HD3 LYS 39 6.502 16.428 -0.893 280 HE2 LYS 39 HE2 LYS 39 8.156 18.442 -1.223 281 HE3 LYS 39 HE3 LYS 39 7.483 18.451 -2.852 282 HZ1 LYS 39 HZ1 LYS 39 5.477 18.258 -0.812 283 HZ2 LYS 39 HZ2 LYS 39 5.582 19.319 -2.125 284 HZ3 LYS 39 HZ3 LYS 39 6.398 19.672 -0.686 285 H LYS 40 H LYS 40 9.697 15.115 2.393 286 HA LYS 40 HA LYS 40 11.184 17.164 3.557 287 HB2 LYS 40 HB2 LYS 40 9.894 14.673 4.587 288 HB3 LYS 40 HB3 LYS 40 10.961 15.575 5.656 289 HG2 LYS 40 HG2 LYS 40 8.719 16.286 6.050 290 HG3 LYS 40 HG3 LYS 40 9.580 17.596 5.237 291 HD2 LYS 40 HD2 LYS 40 8.576 16.951 3.110 292 HD3 LYS 40 HD3 LYS 40 7.744 15.608 3.898 293 HE2 LYS 40 HE2 LYS 40 7.322 18.556 4.358 294 HE3 LYS 40 HE3 LYS 40 6.188 17.409 3.647 295 HZ1 LYS 40 HZ1 LYS 40 6.606 16.255 5.991 296 HZ2 LYS 40 HZ2 LYS 40 5.388 17.401 5.739 297 HZ3 LYS 40 HZ3 LYS 40 6.855 17.867 6.441 298 H CYS 41 H CYS 41 11.940 13.686 3.397 299 HA CYS 41 HA CYS 41 14.401 13.764 4.685 300 HB2 CYS 41 HB2 CYS 41 13.359 11.651 4.226 301 HB3 CYS 41 HB3 CYS 41 13.395 11.948 2.491 302 H GLN 42 H GLN 42 13.618 14.278 1.275 303 HA GLN 42 HA GLN 42 16.173 14.380 0.211 304 HB2 GLN 42 HB2 GLN 42 13.544 15.544 -0.526 305 HB3 GLN 42 HB3 GLN 42 14.962 16.240 -1.299 306 HG2 GLN 42 HG2 GLN 42 15.591 13.822 -1.871 307 HG3 GLN 42 HG3 GLN 42 13.919 13.441 -1.463 308 HE21 GLN 42 HE21 GLN 42 13.911 12.745 -3.737 309 HE22 GLN 42 HE22 GLN 42 13.558 13.921 -4.952 310 H ASP 43 H ASP 43 14.384 16.830 1.984 311 HA ASP 43 HA ASP 43 16.209 18.956 1.479 312 HB2 ASP 43 HB2 ASP 43 13.769 19.122 2.262 313 HB3 ASP 43 HB3 ASP 43 14.389 18.774 3.873 314 H LEU 44 H LEU 44 15.893 16.526 4.005 315 HA LEU 44 HA LEU 44 17.768 17.602 5.807 316 HB2 LEU 44 HB2 LEU 44 17.240 14.670 5.420 317 HB3 LEU 44 HB3 LEU 44 17.734 15.502 6.894 318 HG LEU 44 HG LEU 44 15.031 15.695 5.563 319 HD11 LEU 44 HD11 LEU 44 14.324 14.054 6.894 320 HD12 LEU 44 HD12 LEU 44 15.184 14.700 8.292 321 HD13 LEU 44 HD13 LEU 44 16.028 13.670 7.136 322 HD21 LEU 44 HD21 LEU 44 16.349 17.245 7.701 323 HD22 LEU 44 HD22 LEU 44 14.691 16.733 8.017 324 HD23 LEU 44 HD23 LEU 44 15.058 17.706 6.592 325 H LEU 45 H LEU 45 18.138 15.068 3.330 326 HA LEU 45 HA LEU 45 20.905 14.701 3.702 327 HB2 LEU 45 HB2 LEU 45 19.290 14.252 1.197 328 HB3 LEU 45 HB3 LEU 45 20.868 13.556 1.561 329 HG LEU 45 HG LEU 45 18.337 12.970 3.095 330 HD11 LEU 45 HD11 LEU 45 17.793 11.624 1.417 331 HD12 LEU 45 HD12 LEU 45 19.232 10.677 1.790 332 HD13 LEU 45 HD13 LEU 45 19.309 11.956 0.579 333 HD21 LEU 45 HD21 LEU 45 19.559 11.710 4.492 334 HD22 LEU 45 HD22 LEU 45 20.904 12.714 3.950 335 HD23 LEU 45 HD23 LEU 45 20.624 11.138 3.207 336 H HIS 46 H HIS 46 19.079 17.082 1.973 337 HA HIS 46 HA HIS 46 21.289 17.980 0.355 338 HB2 HIS 46 HB2 HIS 46 19.059 18.251 -0.528 339 HB3 HIS 46 HB3 HIS 46 18.560 19.164 0.893 340 HD1 HIS 46 HD1 HIS 46 19.635 21.590 1.143 341 HD2 HIS 46 HD2 HIS 46 20.183 19.740 -2.537 342 HE1 HIS 46 HE1 HIS 46 20.334 23.421 -0.433 Start of MODEL 24 1 H1 ALA 1 H1 ALA 1 0.448 1.751 0.367 2 HA ALA 1 HA ALA 1 2.708 1.234 0.985 3 HB1 ALA 1 HB1 ALA 1 0.901 -1.165 1.171 4 HB2 ALA 1 HB2 ALA 1 2.486 -1.084 1.941 5 HB3 ALA 1 HB3 ALA 1 1.221 0.054 2.406 6 H ASP 2 H ASP 2 2.896 1.300 -1.752 7 HA ASP 2 HA ASP 2 3.879 -1.245 -2.715 8 HB2 ASP 2 HB2 ASP 2 3.821 1.502 -3.978 9 HB3 ASP 2 HB3 ASP 2 4.401 0.050 -4.789 10 H ASN 3 H ASN 3 5.907 -1.939 -2.574 11 HA ASN 3 HA ASN 3 7.910 -0.323 -1.307 12 HB2 ASN 3 HB2 ASN 3 7.677 -3.146 -2.208 13 HB3 ASN 3 HB3 ASN 3 9.304 -2.485 -2.068 14 HD21 ASN 3 HD21 ASN 3 9.864 -1.485 0.002 15 HD22 ASN 3 HD22 ASN 3 9.197 -2.156 1.448 16 H LYS 4 H LYS 4 9.066 1.148 -2.346 17 HA LYS 4 HA LYS 4 9.520 0.869 -5.222 18 HB2 LYS 4 HB2 LYS 4 10.212 3.233 -3.480 19 HB3 LYS 4 HB3 LYS 4 10.073 3.196 -5.232 20 HG2 LYS 4 HG2 LYS 4 7.788 2.762 -3.321 21 HG3 LYS 4 HG3 LYS 4 8.163 4.290 -4.121 22 HD2 LYS 4 HD2 LYS 4 7.834 1.845 -5.791 23 HD3 LYS 4 HD3 LYS 4 6.392 2.616 -5.128 24 HE2 LYS 4 HE2 LYS 4 7.400 4.793 -6.085 25 HE3 LYS 4 HE3 LYS 4 8.413 3.718 -7.048 26 HZ1 LYS 4 HZ1 LYS 4 5.656 4.394 -7.380 27 HZ2 LYS 4 HZ2 LYS 4 5.893 2.720 -7.352 28 HZ3 LYS 4 HZ3 LYS 4 6.727 3.673 -8.474 29 H CYS 5 H CYS 5 11.260 1.131 -2.173 30 HA CYS 5 HA CYS 5 13.855 1.427 -3.131 31 HB2 CYS 5 HB2 CYS 5 12.754 0.105 -0.658 32 HB3 CYS 5 HB3 CYS 5 14.485 0.185 -0.970 33 H GLU 6 H GLU 6 11.763 -1.325 -3.166 34 HA GLU 6 HA GLU 6 13.616 -3.408 -3.331 35 HB2 GLU 6 HB2 GLU 6 11.016 -3.451 -3.184 36 HB3 GLU 6 HB3 GLU 6 11.084 -3.423 -4.941 37 HG2 GLU 6 HG2 GLU 6 12.724 -5.436 -3.499 38 HG3 GLU 6 HG3 GLU 6 10.981 -5.680 -3.594 39 H ASN 7 H ASN 7 12.657 -1.025 -5.666 40 HA ASN 7 HA ASN 7 14.342 -2.353 -7.687 41 HB2 ASN 7 HB2 ASN 7 11.894 -0.620 -8.001 42 HB3 ASN 7 HB3 ASN 7 13.004 -0.922 -9.334 43 HD21 ASN 7 HD21 ASN 7 10.408 -2.109 -7.496 44 HD22 ASN 7 HD22 ASN 7 10.261 -3.650 -8.262 45 H SER 8 H SER 8 13.725 0.526 -5.871 46 HA SER 8 HA SER 8 15.685 2.050 -7.421 47 HB2 SER 8 HB2 SER 8 14.958 3.961 -5.973 48 HB3 SER 8 HB3 SER 8 13.650 3.253 -6.921 49 HG SER 8 HG SER 8 12.924 3.513 -4.832 50 H LEU 9 H LEU 9 17.698 1.446 -6.854 51 HA LEU 9 HA LEU 9 18.453 0.661 -4.233 52 HB2 LEU 9 HB2 LEU 9 20.636 0.466 -5.066 53 HB3 LEU 9 HB3 LEU 9 19.579 0.037 -6.409 54 HG LEU 9 HG LEU 9 19.940 2.624 -6.976 55 HD11 LEU 9 HD11 LEU 9 22.177 1.849 -5.181 56 HD12 LEU 9 HD12 LEU 9 21.381 3.408 -5.392 57 HD13 LEU 9 HD13 LEU 9 22.541 2.840 -6.593 58 HD21 LEU 9 HD21 LEU 9 21.421 1.935 -8.660 59 HD22 LEU 9 HD22 LEU 9 20.429 0.516 -8.321 60 HD23 LEU 9 HD23 LEU 9 22.067 0.622 -7.675 61 H ARG 10 H ARG 10 18.569 3.698 -5.999 62 HA ARG 10 HA ARG 10 20.200 5.106 -4.164 63 HB2 ARG 10 HB2 ARG 10 18.429 5.811 -6.439 64 HB3 ARG 10 HB3 ARG 10 18.774 7.090 -5.283 65 HG2 ARG 10 HG2 ARG 10 21.044 7.087 -5.761 66 HG3 ARG 10 HG3 ARG 10 20.991 5.470 -6.466 67 HD2 ARG 10 HD2 ARG 10 19.487 7.748 -7.704 68 HD3 ARG 10 HD3 ARG 10 21.202 7.507 -8.037 69 HE ARG 10 HE ARG 10 19.619 5.145 -8.435 70 HH11 ARG 10 HH11 ARG 10 20.743 8.105 -9.883 71 HH12 ARG 10 HH12 ARG 10 20.579 7.525 -11.508 72 HH21 ARG 10 HH21 ARG 10 19.400 4.370 -10.569 73 HH22 ARG 10 HH22 ARG 10 19.815 5.400 -11.896 74 H ARG 11 H ARG 11 16.743 4.524 -4.366 75 HA ARG 11 HA ARG 11 15.898 6.429 -2.479 76 HB2 ARG 11 HB2 ARG 11 14.403 5.192 -4.046 77 HB3 ARG 11 HB3 ARG 11 14.634 3.748 -3.070 78 HG2 ARG 11 HG2 ARG 11 12.612 4.578 -2.315 79 HG3 ARG 11 HG3 ARG 11 13.761 5.189 -1.122 80 HD2 ARG 11 HD2 ARG 11 12.509 7.071 -1.578 81 HD3 ARG 11 HD3 ARG 11 13.866 7.265 -2.685 82 HE ARG 11 HE ARG 11 12.422 7.018 -4.445 83 HH11 ARG 11 HH11 ARG 11 10.862 5.944 -1.524 84 HH12 ARG 11 HH12 ARG 11 9.308 5.759 -2.267 85 HH21 ARG 11 HH21 ARG 11 10.381 6.778 -5.435 86 HH22 ARG 11 HH22 ARG 11 9.036 6.233 -4.491 87 H GLU 12 H GLU 12 16.867 3.037 -2.119 88 HA GLU 12 HA GLU 12 16.312 2.812 0.629 89 HB2 GLU 12 HB2 GLU 12 16.642 0.818 -0.641 90 HB3 GLU 12 HB3 GLU 12 18.238 1.339 -1.164 91 HG2 GLU 12 HG2 GLU 12 19.211 0.863 0.872 92 HG3 GLU 12 HG3 GLU 12 17.679 0.950 1.741 93 H ILE 13 H ILE 13 19.383 3.472 -1.051 94 HA ILE 13 HA ILE 13 20.996 3.779 1.192 95 HB ILE 13 HB ILE 13 21.221 5.246 -1.439 96 HG12 ILE 13 HG12 ILE 13 22.705 2.762 -0.593 97 HG13 ILE 13 HG13 ILE 13 21.165 2.682 -1.442 98 HG21 ILE 13 HG21 ILE 13 23.624 5.411 -0.848 99 HG22 ILE 13 HG22 ILE 13 22.571 6.326 0.230 100 HG23 ILE 13 HG23 ILE 13 23.236 4.779 0.753 101 HD11 ILE 13 HD11 ILE 13 23.753 3.835 -2.435 102 HD12 ILE 13 HD12 ILE 13 22.876 2.436 -3.054 103 HD13 ILE 13 HD13 ILE 13 22.209 4.056 -3.257 104 H ALA 14 H ALA 14 18.914 6.116 -0.437 105 HA ALA 14 HA ALA 14 19.756 8.368 1.082 106 HB1 ALA 14 HB1 ALA 14 17.257 9.039 0.250 107 HB2 ALA 14 HB2 ALA 14 18.719 9.202 -0.724 108 HB3 ALA 14 HB3 ALA 14 17.688 7.784 -0.912 109 H CYS 15 H CYS 15 16.852 6.308 1.265 110 HA CYS 15 HA CYS 15 15.704 7.529 3.501 111 HB2 CYS 15 HB2 CYS 15 15.422 4.905 2.138 112 HB3 CYS 15 HB3 CYS 15 14.800 5.017 3.781 113 H GLY 16 H GLY 16 18.096 4.949 3.250 114 HA2 GLY 16 HA2 GLY 16 18.147 4.039 5.864 115 HA3 GLY 16 HA3 GLY 16 19.550 4.090 4.806 116 H GLN 17 H GLN 17 19.834 6.842 4.490 117 HA GLN 17 HA GLN 17 21.265 7.507 6.827 118 HB2 GLN 17 HB2 GLN 17 20.367 9.335 4.594 119 HB3 GLN 17 HB3 GLN 17 21.634 9.677 5.764 120 HG2 GLN 17 HG2 GLN 17 23.070 8.069 4.845 121 HG3 GLN 17 HG3 GLN 17 21.768 7.310 3.930 122 HE21 GLN 17 HE21 GLN 17 21.932 7.671 1.848 123 HE22 GLN 17 HE22 GLN 17 22.500 9.121 1.100 124 H CYS 18 H CYS 18 18.279 8.906 5.473 125 HA CYS 18 HA CYS 18 17.756 10.678 7.569 126 HB2 CYS 18 HB2 CYS 18 16.156 9.450 5.384 127 HB3 CYS 18 HB3 CYS 18 15.266 10.181 6.716 128 H ARG 19 H ARG 19 17.116 7.260 7.233 129 HA ARG 19 HA ARG 19 15.204 6.905 9.227 130 HB2 ARG 19 HB2 ARG 19 15.827 5.129 7.675 131 HB3 ARG 19 HB3 ARG 19 17.435 5.048 8.384 132 HG2 ARG 19 HG2 ARG 19 16.344 4.415 10.551 133 HG3 ARG 19 HG3 ARG 19 14.826 4.280 9.662 134 HD2 ARG 19 HD2 ARG 19 15.405 2.170 9.241 135 HD3 ARG 19 HD3 ARG 19 16.612 2.826 8.136 136 HE ARG 19 HE ARG 19 17.838 2.862 10.569 137 HH11 ARG 19 HH11 ARG 19 16.270 0.417 8.650 138 HH12 ARG 19 HH12 ARG 19 17.254 -0.874 9.255 139 HH21 ARG 19 HH21 ARG 19 19.140 1.171 11.373 140 HH22 ARG 19 HH22 ARG 19 18.886 -0.445 10.805 141 H ASP 20 H ASP 20 18.701 7.210 9.443 142 HA ASP 20 HA ASP 20 18.751 6.629 12.271 143 HB2 ASP 20 HB2 ASP 20 20.650 6.030 10.809 144 HB3 ASP 20 HB3 ASP 20 20.923 7.739 10.480 145 H LYS 21 H LYS 21 19.506 9.499 10.292 146 HA LYS 21 HA LYS 21 19.870 11.312 12.356 147 HB2 LYS 21 HB2 LYS 21 18.670 11.838 9.630 148 HB3 LYS 21 HB3 LYS 21 19.333 13.061 10.707 149 HG2 LYS 21 HG2 LYS 21 21.037 10.772 9.833 150 HG3 LYS 21 HG3 LYS 21 20.765 12.139 8.751 151 HD2 LYS 21 HD2 LYS 21 21.466 13.601 10.740 152 HD3 LYS 21 HD3 LYS 21 22.089 12.108 11.447 153 HE2 LYS 21 HE2 LYS 21 22.844 12.880 8.658 154 HE3 LYS 21 HE3 LYS 21 23.658 13.627 10.031 155 HZ1 LYS 21 HZ1 LYS 21 23.963 11.193 10.794 156 HZ2 LYS 21 HZ2 LYS 21 24.981 11.815 9.595 157 HZ3 LYS 21 HZ3 LYS 21 23.685 10.814 9.169 158 H VAL 22 H VAL 22 16.879 10.841 10.464 159 HA VAL 22 HA VAL 22 15.235 12.508 11.959 160 HB VAL 22 HB VAL 22 14.452 9.969 10.520 161 HG11 VAL 22 HG11 VAL 22 12.463 10.332 11.474 162 HG12 VAL 22 HG12 VAL 22 12.919 11.947 12.019 163 HG13 VAL 22 HG13 VAL 22 12.331 11.704 10.374 164 HG21 VAL 22 HG21 VAL 22 14.237 12.782 9.486 165 HG22 VAL 22 HG22 VAL 22 15.670 11.790 9.218 166 HG23 VAL 22 HG23 VAL 22 14.107 11.268 8.590 167 H LYS 23 H LYS 23 16.429 9.340 12.676 168 HA LYS 23 HA LYS 23 16.126 7.910 14.424 169 HB2 LYS 23 HB2 LYS 23 15.677 10.604 15.680 170 HB3 LYS 23 HB3 LYS 23 15.565 9.133 16.637 171 HG2 LYS 23 HG2 LYS 23 17.887 8.572 15.812 172 HG3 LYS 23 HG3 LYS 23 17.960 10.222 15.189 173 HD2 LYS 23 HD2 LYS 23 17.364 9.532 18.063 174 HD3 LYS 23 HD3 LYS 23 18.976 9.917 17.456 175 HE2 LYS 23 HE2 LYS 23 18.444 12.129 17.066 176 HE3 LYS 23 HE3 LYS 23 16.717 11.798 16.932 177 HZ1 LYS 23 HZ1 LYS 23 16.917 11.195 19.408 178 HZ2 LYS 23 HZ2 LYS 23 16.902 12.830 18.974 179 HZ3 LYS 23 HZ3 LYS 23 18.364 12.072 19.361 180 H THR 24 H THR 24 14.063 7.603 12.857 181 HA THR 24 HA THR 24 11.778 7.412 14.695 182 HB THR 24 HB THR 24 11.607 8.301 11.809 183 HG1 THR 24 HG1 THR 24 10.592 10.164 12.968 184 HG21 THR 24 HG21 THR 24 9.693 6.993 12.149 185 HG22 THR 24 HG22 THR 24 9.152 8.635 12.497 186 HG23 THR 24 HG23 THR 24 9.515 7.526 13.819 187 H ASP 25 H ASP 25 11.320 5.334 14.946 188 HA ASP 25 HA ASP 25 12.266 3.283 13.259 189 HB2 ASP 25 HB2 ASP 25 9.999 3.132 15.255 190 HB3 ASP 25 HB3 ASP 25 10.931 1.778 14.622 191 H GLY 26 H GLY 26 11.462 2.398 11.461 192 HA2 GLY 26 HA2 GLY 26 9.782 1.635 10.003 193 HA3 GLY 26 HA3 GLY 26 8.613 2.621 10.869 194 H TYR 27 H TYR 27 11.051 4.681 10.470 195 HA TYR 27 HA TYR 27 9.769 6.217 8.504 196 HB2 TYR 27 HB2 TYR 27 11.365 7.062 10.260 197 HB3 TYR 27 HB3 TYR 27 12.681 6.411 9.290 198 HD1 TYR 27 HD1 TYR 27 10.035 8.968 9.434 199 HD2 TYR 27 HD2 TYR 27 13.420 7.523 7.298 200 HE1 TYR 27 HE1 TYR 27 10.098 11.055 8.134 201 HE2 TYR 27 HE2 TYR 27 13.493 9.607 5.993 202 HH TYR 27 HH TYR 27 11.896 12.372 6.855 203 H PHE 28 H PHE 28 12.718 4.235 8.311 204 HA PHE 28 HA PHE 28 13.389 4.698 5.671 205 HB2 PHE 28 HB2 PHE 28 14.896 3.469 7.065 206 HB3 PHE 28 HB3 PHE 28 13.699 2.212 7.356 207 HD1 PHE 28 HD1 PHE 28 15.990 3.654 4.864 208 HD2 PHE 28 HD2 PHE 28 13.382 0.429 5.821 209 HE1 PHE 28 HE1 PHE 28 16.884 2.372 2.964 210 HE2 PHE 28 HE2 PHE 28 14.273 -0.859 3.923 211 HZ PHE 28 HZ PHE 28 16.026 0.112 2.491 212 H TYR 29 H TYR 29 11.359 2.052 6.930 213 HA TYR 29 HA TYR 29 10.637 1.077 4.369 214 HB2 TYR 29 HB2 TYR 29 10.483 -0.406 6.245 215 HB3 TYR 29 HB3 TYR 29 9.406 0.693 7.100 216 HD1 TYR 29 HD1 TYR 29 9.478 -0.929 3.725 217 HD2 TYR 29 HD2 TYR 29 7.232 -0.043 7.228 218 HE1 TYR 29 HE1 TYR 29 7.537 -2.099 2.769 219 HE2 TYR 29 HE2 TYR 29 5.286 -1.212 6.283 220 HH TYR 29 HH TYR 29 5.507 -3.059 3.329 221 H GLU 30 H GLU 30 9.444 3.635 6.361 222 HA GLU 30 HA GLU 30 6.844 3.827 5.214 223 HB2 GLU 30 HB2 GLU 30 7.328 4.784 7.403 224 HB3 GLU 30 HB3 GLU 30 8.503 5.879 6.688 225 HG2 GLU 30 HG2 GLU 30 6.691 6.934 5.395 226 HG3 GLU 30 HG3 GLU 30 5.533 5.878 6.202 227 H CYS 31 H CYS 31 9.807 5.758 4.764 228 HA CYS 31 HA CYS 31 8.737 7.252 2.588 229 HB2 CYS 31 HB2 CYS 31 11.080 8.021 2.277 230 HB3 CYS 31 HB3 CYS 31 10.518 8.189 3.937 231 H CYS 32 H CYS 32 10.422 4.228 2.875 232 HA CYS 32 HA CYS 32 11.427 3.962 0.279 233 HB2 CYS 32 HB2 CYS 32 10.808 2.158 2.524 234 HB3 CYS 32 HB3 CYS 32 10.774 1.394 0.939 235 H THR 33 H THR 33 8.201 3.794 1.483 236 HA THR 33 HA THR 33 7.265 2.838 -1.145 237 HB THR 33 HB THR 33 5.234 2.032 -0.059 238 HG1 THR 33 HG1 THR 33 6.381 3.317 2.155 239 HG21 THR 33 HG21 THR 33 6.839 0.619 1.780 240 HG22 THR 33 HG22 THR 33 7.866 0.992 0.395 241 HG23 THR 33 HG23 THR 33 6.352 0.118 0.161 242 H SER 34 H SER 34 7.122 5.335 1.237 243 HA SER 34 HA SER 34 4.910 6.660 -0.162 244 HB2 SER 34 HB2 SER 34 4.649 8.038 1.771 245 HB3 SER 34 HB3 SER 34 4.878 6.393 2.361 246 HG SER 34 HG SER 34 6.195 7.756 3.541 247 H ASP 35 H ASP 35 5.505 7.938 -1.776 248 HA ASP 35 HA ASP 35 8.114 8.976 -2.114 249 HB2 ASP 35 HB2 ASP 35 6.216 8.541 -3.860 250 HB3 ASP 35 HB3 ASP 35 5.727 10.186 -3.466 251 H SER 36 H SER 36 5.145 10.320 -0.792 252 HA SER 36 HA SER 36 5.839 13.009 -0.678 253 HB2 SER 36 HB2 SER 36 4.256 11.547 1.443 254 HB3 SER 36 HB3 SER 36 4.138 13.250 1.000 255 HG SER 36 HG SER 36 2.721 11.289 0.037 256 H THR 37 H THR 37 6.319 10.501 1.804 257 HA THR 37 HA THR 37 7.582 12.055 3.722 258 HB THR 37 HB THR 37 8.144 9.153 3.081 259 HG1 THR 37 HG1 THR 37 6.153 10.468 4.603 260 HG21 THR 37 HG21 THR 37 8.668 10.805 5.552 261 HG22 THR 37 HG22 THR 37 9.862 10.013 4.524 262 HG23 THR 37 HG23 THR 37 8.758 9.045 5.500 263 H PHE 38 H PHE 38 8.793 10.831 0.713 264 HA PHE 38 HA PHE 38 11.560 10.989 1.271 265 HB2 PHE 38 HB2 PHE 38 10.316 9.871 -0.723 266 HB3 PHE 38 HB3 PHE 38 10.423 11.462 -1.468 267 HD1 PHE 38 HD1 PHE 38 12.635 9.056 0.336 268 HD2 PHE 38 HD2 PHE 38 12.206 11.843 -2.853 269 HE1 PHE 38 HE1 PHE 38 14.921 8.542 -0.417 270 HE2 PHE 38 HE2 PHE 38 14.490 11.333 -3.611 271 HZ PHE 38 HZ PHE 38 15.851 9.681 -2.393 272 H LYS 39 H LYS 39 9.196 13.332 0.157 273 HA LYS 39 HA LYS 39 10.896 15.360 -0.712 274 HB2 LYS 39 HB2 LYS 39 8.158 15.423 0.542 275 HB3 LYS 39 HB3 LYS 39 8.973 16.892 0.023 276 HG2 LYS 39 HG2 LYS 39 9.216 15.619 -2.241 277 HG3 LYS 39 HG3 LYS 39 7.879 14.653 -1.612 278 HD2 LYS 39 HD2 LYS 39 6.403 16.405 -1.683 279 HD3 LYS 39 HD3 LYS 39 7.667 17.620 -1.478 280 HE2 LYS 39 HE2 LYS 39 8.445 16.873 -3.823 281 HE3 LYS 39 HE3 LYS 39 6.844 16.146 -3.956 282 HZ1 LYS 39 HZ1 LYS 39 6.545 18.240 -4.844 283 HZ2 LYS 39 HZ2 LYS 39 7.568 18.993 -3.727 284 HZ3 LYS 39 HZ3 LYS 39 6.033 18.467 -3.247 285 H LYS 40 H LYS 40 9.453 14.935 2.520 286 HA LYS 40 HA LYS 40 10.696 17.084 3.773 287 HB2 LYS 40 HB2 LYS 40 9.706 14.437 4.810 288 HB3 LYS 40 HB3 LYS 40 10.422 15.634 5.882 289 HG2 LYS 40 HG2 LYS 40 8.155 16.052 6.063 290 HG3 LYS 40 HG3 LYS 40 8.685 17.251 4.881 291 HD2 LYS 40 HD2 LYS 40 7.766 16.049 3.087 292 HD3 LYS 40 HD3 LYS 40 7.625 14.569 4.039 293 HE2 LYS 40 HE2 LYS 40 5.459 15.729 3.635 294 HE3 LYS 40 HE3 LYS 40 5.844 15.500 5.340 295 HZ1 LYS 40 HZ1 LYS 40 6.739 18.003 4.181 296 HZ2 LYS 40 HZ2 LYS 40 6.021 17.699 5.682 297 HZ3 LYS 40 HZ3 LYS 40 5.061 17.822 4.295 298 H CYS 41 H CYS 41 11.785 13.713 3.499 299 HA CYS 41 HA CYS 41 14.153 13.998 4.981 300 HB2 CYS 41 HB2 CYS 41 13.329 11.798 4.515 301 HB3 CYS 41 HB3 CYS 41 13.391 12.079 2.778 302 H GLN 42 H GLN 42 13.476 14.437 1.541 303 HA GLN 42 HA GLN 42 16.054 14.728 0.574 304 HB2 GLN 42 HB2 GLN 42 13.381 15.726 -0.260 305 HB3 GLN 42 HB3 GLN 42 14.788 16.481 -0.997 306 HG2 GLN 42 HG2 GLN 42 15.496 13.962 -1.367 307 HG3 GLN 42 HG3 GLN 42 13.753 13.718 -1.271 308 HE21 GLN 42 HE21 GLN 42 15.172 13.159 -3.562 309 HE22 GLN 42 HE22 GLN 42 14.726 14.279 -4.799 310 H ASP 43 H ASP 43 14.050 17.011 2.322 311 HA ASP 43 HA ASP 43 15.698 19.287 1.863 312 HB2 ASP 43 HB2 ASP 43 13.255 19.277 2.599 313 HB3 ASP 43 HB3 ASP 43 13.848 18.900 4.214 314 H LEU 44 H LEU 44 15.622 16.753 4.282 315 HA LEU 44 HA LEU 44 17.402 17.995 6.115 316 HB2 LEU 44 HB2 LEU 44 17.004 15.035 5.785 317 HB3 LEU 44 HB3 LEU 44 17.470 15.914 7.240 318 HG LEU 44 HG LEU 44 14.754 15.994 5.926 319 HD11 LEU 44 HD11 LEU 44 14.982 13.878 6.932 320 HD12 LEU 44 HD12 LEU 44 14.100 14.866 8.097 321 HD13 LEU 44 HD13 LEU 44 15.818 14.546 8.334 322 HD21 LEU 44 HD21 LEU 44 14.929 18.056 6.952 323 HD22 LEU 44 HD22 LEU 44 15.964 17.445 8.243 324 HD23 LEU 44 HD23 LEU 44 14.241 17.064 8.238 325 H LEU 45 H LEU 45 17.872 15.464 3.655 326 HA LEU 45 HA LEU 45 20.639 15.168 4.027 327 HB2 LEU 45 HB2 LEU 45 18.943 14.705 1.580 328 HB3 LEU 45 HB3 LEU 45 20.619 14.186 1.745 329 HG LEU 45 HG LEU 45 18.271 13.202 3.365 330 HD11 LEU 45 HD11 LEU 45 18.470 12.427 0.980 331 HD12 LEU 45 HD12 LEU 45 18.510 11.154 2.199 332 HD13 LEU 45 HD13 LEU 45 20.005 11.685 1.430 333 HD21 LEU 45 HD21 LEU 45 21.120 13.145 3.870 334 HD22 LEU 45 HD22 LEU 45 20.444 11.521 3.751 335 HD23 LEU 45 HD23 LEU 45 19.779 12.671 4.912 336 H HIS 46 H HIS 46 18.778 17.558 2.350 337 HA HIS 46 HA HIS 46 21.224 18.679 1.162 338 HB2 HIS 46 HB2 HIS 46 18.313 18.942 0.453 339 HB3 HIS 46 HB3 HIS 46 19.494 20.120 -0.113 340 HD1 HIS 46 HD1 HIS 46 20.113 16.400 0.079 341 HD2 HIS 46 HD2 HIS 46 19.523 19.378 -2.757 342 HE1 HIS 46 HE1 HIS 46 20.597 15.320 -2.140 Start of MODEL 25 1 H1 ALA 1 H1 ALA 1 -0.125 -1.259 -0.547 2 HA ALA 1 HA ALA 1 1.529 1.032 -0.703 3 HB1 ALA 1 HB1 ALA 1 1.097 0.947 1.765 4 HB2 ALA 1 HB2 ALA 1 1.954 -0.594 1.796 5 HB3 ALA 1 HB3 ALA 1 2.798 0.875 1.305 6 H ASP 2 H ASP 2 3.344 0.537 -1.792 7 HA ASP 2 HA ASP 2 4.213 -2.272 -1.855 8 HB2 ASP 2 HB2 ASP 2 3.503 -0.483 -4.141 9 HB3 ASP 2 HB3 ASP 2 4.810 -1.644 -4.355 10 H ASN 3 H ASN 3 6.406 -2.621 -2.018 11 HA ASN 3 HA ASN 3 8.089 -0.476 -1.151 12 HB2 ASN 3 HB2 ASN 3 8.217 -3.087 -0.707 13 HB3 ASN 3 HB3 ASN 3 9.234 -3.049 -2.144 14 HD21 ASN 3 HD21 ASN 3 10.327 -3.881 0.156 15 HD22 ASN 3 HD22 ASN 3 11.419 -2.697 0.781 16 H LYS 4 H LYS 4 8.989 0.992 -2.419 17 HA LYS 4 HA LYS 4 9.361 0.391 -5.265 18 HB2 LYS 4 HB2 LYS 4 9.560 3.082 -3.912 19 HB3 LYS 4 HB3 LYS 4 9.426 2.761 -5.636 20 HG2 LYS 4 HG2 LYS 4 7.289 2.117 -3.617 21 HG3 LYS 4 HG3 LYS 4 7.333 3.581 -4.602 22 HD2 LYS 4 HD2 LYS 4 7.536 0.950 -5.977 23 HD3 LYS 4 HD3 LYS 4 5.963 1.443 -5.347 24 HE2 LYS 4 HE2 LYS 4 6.553 3.699 -6.564 25 HE3 LYS 4 HE3 LYS 4 7.616 2.658 -7.510 26 HZ1 LYS 4 HZ1 LYS 4 5.494 1.214 -7.726 27 HZ2 LYS 4 HZ2 LYS 4 5.676 2.579 -8.707 28 HZ3 LYS 4 HZ3 LYS 4 4.681 2.647 -7.341 29 H CYS 5 H CYS 5 11.082 1.601 -2.424 30 HA CYS 5 HA CYS 5 13.546 2.113 -3.670 31 HB2 CYS 5 HB2 CYS 5 14.485 2.173 -1.463 32 HB3 CYS 5 HB3 CYS 5 12.870 2.868 -1.374 33 H GLU 6 H GLU 6 12.032 -0.835 -2.673 34 HA GLU 6 HA GLU 6 14.195 -2.526 -2.314 35 HB2 GLU 6 HB2 GLU 6 11.771 -3.094 -1.977 36 HB3 GLU 6 HB3 GLU 6 11.628 -3.268 -3.721 37 HG2 GLU 6 HG2 GLU 6 13.213 -5.084 -3.713 38 HG3 GLU 6 HG3 GLU 6 13.494 -4.868 -1.986 39 H ASN 7 H ASN 7 12.925 -1.139 -5.236 40 HA ASN 7 HA ASN 7 14.662 -2.838 -6.876 41 HB2 ASN 7 HB2 ASN 7 12.181 -2.397 -7.428 42 HB3 ASN 7 HB3 ASN 7 12.718 -0.798 -7.937 43 HD21 ASN 7 HD21 ASN 7 11.566 -2.137 -9.832 44 HD22 ASN 7 HD22 ASN 7 12.692 -2.816 -10.953 45 H SER 8 H SER 8 14.210 0.440 -5.786 46 HA SER 8 HA SER 8 16.326 1.420 -7.546 47 HB2 SER 8 HB2 SER 8 14.229 2.708 -5.849 48 HB3 SER 8 HB3 SER 8 15.694 3.620 -6.214 49 HG SER 8 HG SER 8 13.721 2.645 -7.968 50 H LEU 9 H LEU 9 18.350 1.212 -6.878 51 HA LEU 9 HA LEU 9 19.100 0.624 -4.223 52 HB2 LEU 9 HB2 LEU 9 21.319 0.662 -4.978 53 HB3 LEU 9 HB3 LEU 9 20.365 0.096 -6.348 54 HG LEU 9 HG LEU 9 20.456 2.702 -6.945 55 HD11 LEU 9 HD11 LEU 9 22.600 2.242 -4.984 56 HD12 LEU 9 HD12 LEU 9 21.792 3.735 -5.459 57 HD13 LEU 9 HD13 LEU 9 23.083 3.073 -6.462 58 HD21 LEU 9 HD21 LEU 9 22.233 2.170 -8.489 59 HD22 LEU 9 HD22 LEU 9 21.137 0.795 -8.358 60 HD23 LEU 9 HD23 LEU 9 22.693 0.765 -7.527 61 H ARG 10 H ARG 10 18.933 3.624 -6.046 62 HA ARG 10 HA ARG 10 20.314 5.226 -4.151 63 HB2 ARG 10 HB2 ARG 10 18.706 5.680 -6.589 64 HB3 ARG 10 HB3 ARG 10 18.734 7.012 -5.441 65 HG2 ARG 10 HG2 ARG 10 21.159 7.066 -5.528 66 HG3 ARG 10 HG3 ARG 10 21.163 5.687 -6.630 67 HD2 ARG 10 HD2 ARG 10 20.005 8.422 -7.154 68 HD3 ARG 10 HD3 ARG 10 21.456 7.733 -7.882 69 HE ARG 10 HE ARG 10 19.559 5.960 -8.581 70 HH11 ARG 10 HH11 ARG 10 19.729 9.430 -8.802 71 HH12 ARG 10 HH12 ARG 10 18.735 9.519 -10.218 72 HH21 ARG 10 HH21 ARG 10 18.249 6.063 -10.445 73 HH22 ARG 10 HH22 ARG 10 17.893 7.603 -11.152 74 H ARG 11 H ARG 11 16.878 4.577 -4.745 75 HA ARG 11 HA ARG 11 15.846 6.334 -2.814 76 HB2 ARG 11 HB2 ARG 11 14.458 5.336 -4.563 77 HB3 ARG 11 HB3 ARG 11 14.692 3.743 -3.857 78 HG2 ARG 11 HG2 ARG 11 12.572 4.403 -3.144 79 HG3 ARG 11 HG3 ARG 11 13.619 4.698 -1.754 80 HD2 ARG 11 HD2 ARG 11 13.450 6.965 -1.934 81 HD3 ARG 11 HD3 ARG 11 13.239 6.919 -3.684 82 HE ARG 11 HE ARG 11 11.184 6.985 -1.735 83 HH11 ARG 11 HH11 ARG 11 12.002 5.598 -4.822 84 HH12 ARG 11 HH12 ARG 11 10.355 5.448 -5.338 85 HH21 ARG 11 HH21 ARG 11 9.012 6.792 -2.403 86 HH22 ARG 11 HH22 ARG 11 8.655 6.128 -3.961 87 H GLU 12 H GLU 12 16.996 3.017 -2.595 88 HA GLU 12 HA GLU 12 16.080 2.577 0.069 89 HB2 GLU 12 HB2 GLU 12 16.749 0.844 -1.738 90 HB3 GLU 12 HB3 GLU 12 18.393 1.120 -1.179 91 HG2 GLU 12 HG2 GLU 12 17.528 0.575 1.146 92 HG3 GLU 12 HG3 GLU 12 16.075 -0.019 0.344 93 H ILE 13 H ILE 13 19.263 3.351 -1.319 94 HA ILE 13 HA ILE 13 20.634 3.491 1.141 95 HB ILE 13 HB ILE 13 21.280 4.877 -1.464 96 HG12 ILE 13 HG12 ILE 13 22.595 2.389 -0.418 97 HG13 ILE 13 HG13 ILE 13 21.085 2.283 -1.317 98 HG21 ILE 13 HG21 ILE 13 22.574 5.992 0.104 99 HG22 ILE 13 HG22 ILE 13 22.795 4.550 1.094 100 HG23 ILE 13 HG23 ILE 13 23.648 4.705 -0.442 101 HD11 ILE 13 HD11 ILE 13 22.712 1.958 -2.930 102 HD12 ILE 13 HD12 ILE 13 22.307 3.666 -3.104 103 HD13 ILE 13 HD13 ILE 13 23.775 3.190 -2.250 104 H ALA 14 H ALA 14 18.715 5.808 -0.636 105 HA ALA 14 HA ALA 14 19.569 8.123 0.777 106 HB1 ALA 14 HB1 ALA 14 18.567 8.454 -1.342 107 HB2 ALA 14 HB2 ALA 14 17.128 7.544 -0.883 108 HB3 ALA 14 HB3 ALA 14 17.447 9.117 -0.152 109 H CYS 15 H CYS 15 16.665 6.077 1.053 110 HA CYS 15 HA CYS 15 15.475 7.413 3.192 111 HB2 CYS 15 HB2 CYS 15 15.249 4.727 1.973 112 HB3 CYS 15 HB3 CYS 15 14.675 4.863 3.631 113 H GLY 16 H GLY 16 17.805 4.737 3.187 114 HA2 GLY 16 HA2 GLY 16 17.866 4.148 5.890 115 HA3 GLY 16 HA3 GLY 16 19.249 4.002 4.815 116 H GLN 17 H GLN 17 19.692 6.658 4.166 117 HA GLN 17 HA GLN 17 21.267 7.533 6.286 118 HB2 GLN 17 HB2 GLN 17 20.166 8.963 3.876 119 HB3 GLN 17 HB3 GLN 17 21.217 9.768 5.032 120 HG2 GLN 17 HG2 GLN 17 22.746 7.668 4.576 121 HG3 GLN 17 HG3 GLN 17 21.836 7.635 3.066 122 HE21 GLN 17 HE21 GLN 17 22.482 8.911 1.472 123 HE22 GLN 17 HE22 GLN 17 23.622 10.201 1.614 124 H CYS 18 H CYS 18 18.082 8.723 5.234 125 HA CYS 18 HA CYS 18 17.827 10.621 7.328 126 HB2 CYS 18 HB2 CYS 18 16.082 9.508 5.210 127 HB3 CYS 18 HB3 CYS 18 15.259 10.170 6.619 128 H ARG 19 H ARG 19 17.034 7.233 7.019 129 HA ARG 19 HA ARG 19 15.239 6.939 9.129 130 HB2 ARG 19 HB2 ARG 19 15.726 5.158 7.511 131 HB3 ARG 19 HB3 ARG 19 17.345 4.991 8.176 132 HG2 ARG 19 HG2 ARG 19 16.047 4.559 10.411 133 HG3 ARG 19 HG3 ARG 19 14.731 4.143 9.312 134 HD2 ARG 19 HD2 ARG 19 15.867 2.339 8.424 135 HD3 ARG 19 HD3 ARG 19 17.446 2.984 8.869 136 HE ARG 19 HE ARG 19 17.239 1.995 10.931 137 HH11 ARG 19 HH11 ARG 19 14.160 1.957 9.307 138 HH12 ARG 19 HH12 ARG 19 13.411 0.916 10.472 139 HH21 ARG 19 HH21 ARG 19 16.265 0.623 12.471 140 HH22 ARG 19 HH22 ARG 19 14.610 0.158 12.271 141 H ASP 20 H ASP 20 18.751 7.116 9.125 142 HA ASP 20 HA ASP 20 18.977 6.488 11.928 143 HB2 ASP 20 HB2 ASP 20 20.721 6.117 10.013 144 HB3 ASP 20 HB3 ASP 20 21.164 7.790 10.342 145 H LYS 21 H LYS 21 19.636 9.400 9.976 146 HA LYS 21 HA LYS 21 20.134 11.148 12.080 147 HB2 LYS 21 HB2 LYS 21 19.036 11.590 9.311 148 HB3 LYS 21 HB3 LYS 21 19.309 12.927 10.421 149 HG2 LYS 21 HG2 LYS 21 21.500 10.990 9.789 150 HG3 LYS 21 HG3 LYS 21 21.135 12.338 8.710 151 HD2 LYS 21 HD2 LYS 21 21.705 13.934 10.318 152 HD3 LYS 21 HD3 LYS 21 21.569 12.778 11.645 153 HE2 LYS 21 HE2 LYS 21 23.556 11.611 10.836 154 HE3 LYS 21 HE3 LYS 21 23.683 12.745 9.492 155 HZ1 LYS 21 HZ1 LYS 21 24.772 14.160 10.778 156 HZ2 LYS 21 HZ2 LYS 21 24.787 13.004 12.014 157 HZ3 LYS 21 HZ3 LYS 21 23.544 14.149 11.942 158 H VAL 22 H VAL 22 17.076 10.862 10.258 159 HA VAL 22 HA VAL 22 15.514 12.499 11.839 160 HB VAL 22 HB VAL 22 14.636 9.979 10.421 161 HG11 VAL 22 HG11 VAL 22 13.187 12.028 11.941 162 HG12 VAL 22 HG12 VAL 22 12.519 11.681 10.345 163 HG13 VAL 22 HG13 VAL 22 12.718 10.381 11.520 164 HG21 VAL 22 HG21 VAL 22 14.419 12.797 9.404 165 HG22 VAL 22 HG22 VAL 22 15.833 11.793 9.084 166 HG23 VAL 22 HG23 VAL 22 14.244 11.287 8.510 167 H LYS 23 H LYS 23 16.580 9.235 12.433 168 HA LYS 23 HA LYS 23 16.329 7.813 14.193 169 HB2 LYS 23 HB2 LYS 23 16.098 10.515 15.479 170 HB3 LYS 23 HB3 LYS 23 15.898 9.058 16.443 171 HG2 LYS 23 HG2 LYS 23 18.172 8.387 15.313 172 HG3 LYS 23 HG3 LYS 23 18.326 10.133 15.106 173 HD2 LYS 23 HD2 LYS 23 19.376 9.584 17.167 174 HD3 LYS 23 HD3 LYS 23 17.841 10.360 17.565 175 HE2 LYS 23 HE2 LYS 23 16.886 8.393 18.295 176 HE3 LYS 23 HE3 LYS 23 17.958 7.388 17.322 177 HZ1 LYS 23 HZ1 LYS 23 19.726 8.480 18.945 178 HZ2 LYS 23 HZ2 LYS 23 18.901 7.056 19.333 179 HZ3 LYS 23 HZ3 LYS 23 18.380 8.534 19.968 180 H THR 24 H THR 24 14.229 7.442 12.812 181 HA THR 24 HA THR 24 12.021 7.375 14.734 182 HB THR 24 HB THR 24 11.726 8.320 11.876 183 HG1 THR 24 HG1 THR 24 11.159 9.673 14.320 184 HG21 THR 24 HG21 THR 24 9.328 8.679 12.592 185 HG22 THR 24 HG22 THR 24 9.686 7.679 14.000 186 HG23 THR 24 HG23 THR 24 9.815 6.999 12.378 187 H ASP 25 H ASP 25 11.506 5.310 14.980 188 HA ASP 25 HA ASP 25 12.293 3.249 13.233 189 HB2 ASP 25 HB2 ASP 25 10.918 1.784 14.620 190 HB3 ASP 25 HB3 ASP 25 11.839 2.896 15.630 191 H GLY 26 H GLY 26 11.427 2.508 11.408 192 HA2 GLY 26 HA2 GLY 26 9.644 1.795 10.027 193 HA3 GLY 26 HA3 GLY 26 8.557 2.836 10.934 194 H TYR 27 H TYR 27 11.073 4.778 10.474 195 HA TYR 27 HA TYR 27 9.810 6.358 8.519 196 HB2 TYR 27 HB2 TYR 27 11.431 7.157 10.279 197 HB3 TYR 27 HB3 TYR 27 12.727 6.486 9.295 198 HD1 TYR 27 HD1 TYR 27 13.336 7.517 7.168 199 HD2 TYR 27 HD2 TYR 27 10.271 9.172 9.611 200 HE1 TYR 27 HE1 TYR 27 13.442 9.607 5.874 201 HE2 TYR 27 HE2 TYR 27 10.367 11.265 8.324 202 HH TYR 27 HH TYR 27 11.230 11.766 5.685 203 H PHE 28 H PHE 28 12.681 4.270 8.332 204 HA PHE 28 HA PHE 28 13.392 4.721 5.699 205 HB2 PHE 28 HB2 PHE 28 14.833 3.422 7.101 206 HB3 PHE 28 HB3 PHE 28 13.583 2.211 7.366 207 HD1 PHE 28 HD1 PHE 28 13.034 0.590 5.638 208 HD2 PHE 28 HD2 PHE 28 16.135 3.453 5.084 209 HE1 PHE 28 HE1 PHE 28 13.894 -0.714 3.737 210 HE2 PHE 28 HE2 PHE 28 16.999 2.154 3.181 211 HZ PHE 28 HZ PHE 28 15.877 0.068 2.505 212 H TYR 29 H TYR 29 11.245 2.155 6.927 213 HA TYR 29 HA TYR 29 10.496 1.244 4.344 214 HB2 TYR 29 HB2 TYR 29 10.316 -0.248 6.232 215 HB3 TYR 29 HB3 TYR 29 9.213 0.851 7.054 216 HD1 TYR 29 HD1 TYR 29 6.887 1.061 6.315 217 HD2 TYR 29 HD2 TYR 29 9.546 -1.697 4.464 218 HE1 TYR 29 HE1 TYR 29 4.970 -0.094 5.296 219 HE2 TYR 29 HE2 TYR 29 7.636 -2.859 3.439 220 HH TYR 29 HH TYR 29 5.261 -3.143 3.769 221 H GLU 30 H GLU 30 9.350 3.763 6.431 222 HA GLU 30 HA GLU 30 6.762 4.073 5.325 223 HB2 GLU 30 HB2 GLU 30 7.213 5.049 7.459 224 HB3 GLU 30 HB3 GLU 30 8.568 5.970 6.821 225 HG2 GLU 30 HG2 GLU 30 6.585 7.354 7.228 226 HG3 GLU 30 HG3 GLU 30 7.081 7.359 5.537 227 H CYS 31 H CYS 31 9.774 5.900 4.775 228 HA CYS 31 HA CYS 31 8.696 7.418 2.622 229 HB2 CYS 31 HB2 CYS 31 11.058 8.091 2.231 230 HB3 CYS 31 HB3 CYS 31 10.552 8.295 3.905 231 H CYS 32 H CYS 32 10.273 4.333 2.875 232 HA CYS 32 HA CYS 32 11.184 4.015 0.250 233 HB2 CYS 32 HB2 CYS 32 10.594 2.262 2.534 234 HB3 CYS 32 HB3 CYS 32 10.430 1.478 0.966 235 H THR 33 H THR 33 7.993 3.978 1.555 236 HA THR 33 HA THR 33 6.940 3.051 -1.038 237 HB THR 33 HB THR 33 4.974 2.227 0.061 238 HG1 THR 33 HG1 THR 33 4.463 3.404 1.769 239 HG21 THR 33 HG21 THR 33 5.912 0.497 1.525 240 HG22 THR 33 HG22 THR 33 7.423 1.400 1.624 241 HG23 THR 33 HG23 THR 33 6.901 0.722 0.083 242 H SER 34 H SER 34 6.982 5.561 1.327 243 HA SER 34 HA SER 34 4.788 6.970 -0.026 244 HB2 SER 34 HB2 SER 34 4.573 8.326 1.925 245 HB3 SER 34 HB3 SER 34 4.754 6.667 2.496 246 HG SER 34 HG SER 34 6.252 7.595 3.678 247 H ASP 35 H ASP 35 5.447 8.222 -1.639 248 HA ASP 35 HA ASP 35 8.088 9.188 -1.940 249 HB2 ASP 35 HB2 ASP 35 7.250 10.391 -3.867 250 HB3 ASP 35 HB3 ASP 35 6.522 8.788 -3.828 251 H SER 36 H SER 36 5.130 10.618 -0.678 252 HA SER 36 HA SER 36 5.903 13.284 -0.546 253 HB2 SER 36 HB2 SER 36 4.335 13.280 1.541 254 HB3 SER 36 HB3 SER 36 3.656 12.912 -0.044 255 HG SER 36 HG SER 36 2.928 11.314 1.249 256 H THR 37 H THR 37 6.220 10.782 1.971 257 HA THR 37 HA THR 37 7.498 12.295 3.905 258 HB THR 37 HB THR 37 8.024 9.378 3.305 259 HG1 THR 37 HG1 THR 37 5.946 10.723 4.673 260 HG21 THR 37 HG21 THR 37 9.086 11.151 5.273 261 HG22 THR 37 HG22 THR 37 9.385 9.425 5.066 262 HG23 THR 37 HG23 THR 37 8.046 9.974 6.074 263 H PHE 38 H PHE 38 8.749 10.982 0.943 264 HA PHE 38 HA PHE 38 11.510 11.147 1.612 265 HB2 PHE 38 HB2 PHE 38 10.344 9.842 -0.315 266 HB3 PHE 38 HB3 PHE 38 10.479 11.357 -1.201 267 HD1 PHE 38 HD1 PHE 38 12.424 8.737 0.535 268 HD2 PHE 38 HD2 PHE 38 12.511 12.017 -2.176 269 HE1 PHE 38 HE1 PHE 38 14.737 8.164 -0.078 270 HE2 PHE 38 HE2 PHE 38 14.824 11.450 -2.794 271 HZ PHE 38 HZ PHE 38 15.940 9.521 -1.745 272 H LYS 39 H LYS 39 9.165 13.386 0.312 273 HA LYS 39 HA LYS 39 10.830 15.330 -0.768 274 HB2 LYS 39 HB2 LYS 39 8.195 15.636 0.679 275 HB3 LYS 39 HB3 LYS 39 8.977 16.928 -0.222 276 HG2 LYS 39 HG2 LYS 39 8.946 15.087 -2.136 277 HG3 LYS 39 HG3 LYS 39 7.565 14.516 -1.196 278 HD2 LYS 39 HD2 LYS 39 7.867 17.381 -2.065 279 HD3 LYS 39 HD3 LYS 39 7.062 16.164 -3.059 280 HE2 LYS 39 HE2 LYS 39 5.523 15.713 -1.168 281 HE3 LYS 39 HE3 LYS 39 6.285 17.028 -0.275 282 HZ1 LYS 39 HZ1 LYS 39 5.570 18.012 -2.783 283 HZ2 LYS 39 HZ2 LYS 39 4.918 18.428 -1.278 284 HZ3 LYS 39 HZ3 LYS 39 4.229 17.174 -2.181 285 H LYS 40 H LYS 40 9.532 15.171 2.549 286 HA LYS 40 HA LYS 40 10.892 17.400 3.549 287 HB2 LYS 40 HB2 LYS 40 9.678 14.963 4.792 288 HB3 LYS 40 HB3 LYS 40 10.643 16.044 5.788 289 HG2 LYS 40 HG2 LYS 40 8.449 16.774 6.079 290 HG3 LYS 40 HG3 LYS 40 9.139 17.912 4.919 291 HD2 LYS 40 HD2 LYS 40 8.092 16.703 3.084 292 HD3 LYS 40 HD3 LYS 40 7.444 15.514 4.217 293 HE2 LYS 40 HE2 LYS 40 5.639 16.924 3.889 294 HE3 LYS 40 HE3 LYS 40 6.358 17.570 5.363 295 HZ1 LYS 40 HZ1 LYS 40 5.942 18.861 2.891 296 HZ2 LYS 40 HZ2 LYS 40 7.598 18.847 3.235 297 HZ3 LYS 40 HZ3 LYS 40 6.510 19.514 4.345 298 H CYS 41 H CYS 41 11.851 14.008 3.341 299 HA CYS 41 HA CYS 41 14.235 14.238 4.838 300 HB2 CYS 41 HB2 CYS 41 13.326 12.057 4.474 301 HB3 CYS 41 HB3 CYS 41 13.354 12.269 2.726 302 H GLN 42 H GLN 42 13.521 14.609 1.402 303 HA GLN 42 HA GLN 42 16.089 14.732 0.376 304 HB2 GLN 42 HB2 GLN 42 13.468 15.900 -0.427 305 HB3 GLN 42 HB3 GLN 42 14.915 16.490 -1.234 306 HG2 GLN 42 HG2 GLN 42 15.365 13.881 -1.473 307 HG3 GLN 42 HG3 GLN 42 13.605 13.842 -1.374 308 HE21 GLN 42 HE21 GLN 42 12.644 13.871 -3.262 309 HE22 GLN 42 HE22 GLN 42 13.220 14.648 -4.694 310 H ASP 43 H ASP 43 14.243 17.180 2.083 311 HA ASP 43 HA ASP 43 16.020 19.337 1.541 312 HB2 ASP 43 HB2 ASP 43 13.583 19.481 2.307 313 HB3 ASP 43 HB3 ASP 43 14.187 19.145 3.927 314 H LEU 44 H LEU 44 15.720 16.988 4.156 315 HA LEU 44 HA LEU 44 17.566 18.123 5.933 316 HB2 LEU 44 HB2 LEU 44 16.975 15.197 5.515 317 HB3 LEU 44 HB3 LEU 44 17.699 15.924 6.948 318 HG LEU 44 HG LEU 44 14.863 16.266 5.981 319 HD11 LEU 44 HD11 LEU 44 14.343 14.590 7.336 320 HD12 LEU 44 HD12 LEU 44 15.199 15.347 8.679 321 HD13 LEU 44 HD13 LEU 44 16.066 14.292 7.563 322 HD21 LEU 44 HD21 LEU 44 14.584 17.535 8.118 323 HD22 LEU 44 HD22 LEU 44 15.551 18.359 6.894 324 HD23 LEU 44 HD23 LEU 44 16.342 17.569 8.259 325 H LEU 45 H LEU 45 18.041 15.577 3.486 326 HA LEU 45 HA LEU 45 20.797 15.259 3.877 327 HB2 LEU 45 HB2 LEU 45 19.091 14.811 1.436 328 HB3 LEU 45 HB3 LEU 45 20.780 14.321 1.557 329 HG LEU 45 HG LEU 45 18.480 13.269 3.202 330 HD11 LEU 45 HD11 LEU 45 18.682 12.522 0.806 331 HD12 LEU 45 HD12 LEU 45 18.750 11.241 2.015 332 HD13 LEU 45 HD13 LEU 45 20.233 11.806 1.245 333 HD21 LEU 45 HD21 LEU 45 20.143 11.705 4.123 334 HD22 LEU 45 HD22 LEU 45 20.482 13.380 4.559 335 HD23 LEU 45 HD23 LEU 45 21.418 12.593 3.287 336 H HIS 46 H HIS 46 18.983 17.679 2.190 337 HA HIS 46 HA HIS 46 21.505 18.881 1.253 338 HB2 HIS 46 HB2 HIS 46 18.817 18.698 -0.059 339 HB3 HIS 46 HB3 HIS 46 19.869 20.063 -0.421 340 HD1 HIS 46 HD1 HIS 46 21.520 19.698 -2.235 341 HD2 HIS 46 HD2 HIS 46 20.144 16.118 -0.637 342 HE1 HIS 46 HE1 HIS 46 22.536 17.891 -3.659
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