NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
517225 | 2lb7 | 17547 | cing | 1-original | 8 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ALA 1 H ALA 1 -5.371 6.906 6.665 2 HA ALA 1 HA ALA 1 -3.897 4.494 6.347 3 HB1 ALA 1 1HB ALA 1 -6.237 4.466 8.239 4 HB2 ALA 1 2HB ALA 1 -5.607 3.015 7.456 5 HB3 ALA 1 3HB ALA 1 -4.581 3.945 8.550 6 H GLN 2 H GLN 2 -4.407 3.759 4.396 7 HA GLN 2 HA GLN 2 -7.170 4.003 3.448 8 HB2 GLN 2 1HB GLN 2 -6.201 4.603 1.164 9 HB3 GLN 2 2HB GLN 2 -6.195 5.872 2.400 10 HG2 GLN 2 1HG GLN 2 -3.756 4.282 2.424 11 HG3 GLN 2 2HG GLN 2 -4.051 5.074 0.870 12 HE21 GLN 2 1HE2 GLN 2 -3.451 5.557 4.260 13 HE22 GLN 2 2HE2 GLN 2 -3.057 7.236 4.158 14 H ARG 3 H ARG 3 -7.822 2.433 1.966 15 HA ARG 3 HA ARG 3 -6.112 0.059 1.924 16 HB2 ARG 3 1HB ARG 3 -9.041 0.366 1.218 17 HB3 ARG 3 2HB ARG 3 -8.148 -1.160 1.309 18 HG2 ARG 3 1HG ARG 3 -7.659 -0.162 3.780 19 HG3 ARG 3 2HG ARG 3 -9.273 0.495 3.455 20 HD2 ARG 3 1HD ARG 3 -9.859 -1.525 4.369 21 HD3 ARG 3 2HD ARG 3 -9.757 -1.969 2.660 22 HE ARG 3 HE ARG 3 -7.261 -2.470 3.533 23 HH11 ARG 3 1HH1 ARG 3 -10.401 -3.359 4.743 24 HH12 ARG 3 2HH1 ARG 3 -9.857 -4.849 5.439 25 HH21 ARG 3 1HH2 ARG 3 -6.531 -4.429 4.444 26 HH22 ARG 3 2HH2 ARG 3 -7.653 -5.456 5.269 27 H CYS 4 H CYS 4 -5.536 -1.001 0.048 28 HA CYS 4 HA CYS 4 -6.314 0.190 -2.509 29 HB2 CYS 4 1HB CYS 4 -3.880 0.001 -3.232 30 HB3 CYS 4 2HB CYS 4 -4.289 1.345 -2.152 31 H GLY 5 H GLY 5 -4.876 -1.218 -4.261 32 HA2 GLY 5 2HA GLY 5 -4.703 -3.257 -5.302 33 HA3 GLY 5 3HA GLY 5 -4.477 -3.948 -3.702 34 H ASP 6 H ASP 6 -5.697 -5.780 -4.164 35 HA ASP 6 HA ASP 6 -8.246 -5.813 -5.305 36 HB2 ASP 6 1HB ASP 6 -6.613 -7.763 -4.737 37 HB3 ASP 6 2HB ASP 6 -7.445 -7.773 -3.176 38 HD2 ASP 6 HD ASP 6 -10.454 -8.398 -5.312 39 H GLN 7 H GLN 7 -7.214 -4.824 -2.186 40 HA GLN 7 HA GLN 7 -9.772 -5.173 -0.905 41 HB2 GLN 7 1HB GLN 7 -7.234 -3.757 -0.076 42 HB3 GLN 7 2HB GLN 7 -8.687 -3.822 0.933 43 HG2 GLN 7 1HG GLN 7 -7.091 -6.199 -0.022 44 HG3 GLN 7 2HG GLN 7 -7.062 -5.502 1.603 45 HE21 GLN 7 1HE2 GLN 7 -8.764 -7.506 -0.610 46 HE22 GLN 7 2HE2 GLN 7 -9.993 -8.042 0.479 47 H ALA 8 H ALA 8 -8.752 -3.111 -3.219 48 HA ALA 8 HA ALA 8 -10.746 -1.107 -2.450 49 HB1 ALA 8 1HB ALA 8 -8.541 -0.225 -1.792 50 HB2 ALA 8 2HB ALA 8 -8.002 -0.381 -3.464 51 HB3 ALA 8 3HB ALA 8 -9.305 0.736 -3.059 52 H ARG 9 H ARG 9 -10.868 -3.280 -4.321 53 HA ARG 9 HA ARG 9 -11.538 -3.734 -6.447 54 HB2 ARG 9 1HB ARG 9 -13.061 -1.770 -5.781 55 HB3 ARG 9 2HB ARG 9 -12.016 -0.786 -6.816 56 HG2 ARG 9 1HG ARG 9 -12.508 -2.554 -8.636 57 HG3 ARG 9 2HG ARG 9 -13.859 -3.011 -7.586 58 HD2 ARG 9 1HD ARG 9 -14.064 -0.261 -7.671 59 HD3 ARG 9 2HD ARG 9 -13.534 -0.679 -9.307 60 HE ARG 9 HE ARG 9 -15.649 -2.377 -8.515 61 HH11 ARG 9 1HH1 ARG 9 -15.000 0.900 -9.495 62 HH12 ARG 9 2HH1 ARG 9 -16.581 1.153 -10.158 63 HH21 ARG 9 1HH2 ARG 9 -17.734 -2.056 -9.384 64 HH22 ARG 9 2HH2 ARG 9 -18.135 -0.528 -10.094 65 H GLY 10 H GLY 10 -8.735 -3.051 -5.936 66 HA2 GLY 10 2HA GLY 10 -6.864 -3.072 -7.307 67 HA3 GLY 10 3HA GLY 10 -7.913 -2.793 -8.690 68 H ALA 11 H ALA 11 -8.085 -0.710 -5.917 69 HA ALA 11 HA ALA 11 -7.407 1.570 -7.530 70 HB1 ALA 11 1HB ALA 11 -9.181 1.613 -5.795 71 HB2 ALA 11 2HB ALA 11 -7.926 1.469 -4.563 72 HB3 ALA 11 3HB ALA 11 -7.978 2.890 -5.607 73 H LYS 12 H LYS 12 -5.599 2.829 -7.449 74 HA LYS 12 HA LYS 12 -3.297 1.678 -6.047 75 HB2 LYS 12 1HB LYS 12 -3.549 3.567 -8.388 76 HB3 LYS 12 2HB LYS 12 -2.008 3.279 -7.566 77 HG2 LYS 12 1HG LYS 12 -2.061 0.942 -8.141 78 HG3 LYS 12 2HG LYS 12 -3.682 1.124 -8.836 79 HD2 LYS 12 1HD LYS 12 -2.879 2.467 -10.625 80 HD3 LYS 12 2HD LYS 12 -1.299 2.663 -9.846 81 HE2 LYS 12 1HE LYS 12 -0.748 1.032 -11.349 82 HE3 LYS 12 2HE LYS 12 -1.297 0.018 -10.007 83 HZ1 LYS 12 3HZ LYS 12 -2.492 0.434 -12.603 84 HZ2 LYS 12 1HZ LYS 12 -3.592 0.468 -11.320 85 HZ3 LYS 12 2HZ LYS 12 -2.611 -0.888 -11.555 86 H CYS 13 H CYS 13 -1.749 3.126 -5.026 87 HA CYS 13 HA CYS 13 -3.108 5.393 -3.738 88 HB2 CYS 13 1HB CYS 13 -0.932 3.521 -2.867 89 HB3 CYS 13 2HB CYS 13 -1.104 5.105 -2.092 90 HA PRO 14 HA PRO 14 -0.385 8.355 -5.484 91 HB2 PRO 14 1HB PRO 14 -0.032 10.106 -3.407 92 HB3 PRO 14 2HB PRO 14 -1.539 9.957 -4.309 93 HG2 PRO 14 1HG PRO 14 -0.763 8.724 -1.688 94 HG3 PRO 14 2HG PRO 14 -2.299 9.546 -2.151 95 HD2 PRO 14 1HD PRO 14 -2.057 6.845 -2.041 96 HD3 PRO 14 2HD PRO 14 -3.097 7.665 -3.218 97 H ASN 15 H ASN 15 1.679 9.729 -4.761 98 HA ASN 15 HA ASN 15 3.727 7.773 -4.245 99 HB2 ASN 15 1HB ASN 15 3.883 10.759 -4.742 100 HB3 ASN 15 2HB ASN 15 5.282 9.685 -4.618 101 HD21 ASN 15 1HD2 ASN 15 5.255 7.792 -6.127 102 HD22 ASN 15 2HD2 ASN 15 4.706 8.082 -7.739 103 H CYS 16 H CYS 16 5.592 8.474 -2.751 104 HA CYS 16 HA CYS 16 6.371 8.866 -0.649 105 HB2 CYS 16 1HB CYS 16 5.331 11.144 -1.182 106 HB3 CYS 16 2HB CYS 16 3.980 10.632 -0.157 107 H LEU 17 H LEU 17 3.947 7.014 -1.347 108 HA LEU 17 HA LEU 17 3.450 6.251 1.447 109 HB2 LEU 17 1HB LEU 17 1.511 7.479 0.269 110 HB3 LEU 17 2HB LEU 17 1.335 5.982 -0.662 111 HG LEU 17 HG LEU 17 1.032 4.775 1.526 112 HD11 LEU 17 1HD1 LEU 17 0.663 5.931 3.515 113 HD12 LEU 17 2HD1 LEU 17 0.485 7.481 2.694 114 HD13 LEU 17 3HD1 LEU 17 2.074 6.728 2.819 115 HD21 LEU 17 3HD2 LEU 17 -0.986 6.929 0.907 116 HD22 LEU 17 1HD2 LEU 17 -1.291 5.406 1.741 117 HD23 LEU 17 2HD2 LEU 17 -0.833 5.402 0.037 118 H CYS 18 H CYS 18 2.800 3.987 1.704 119 HA CYS 18 HA CYS 18 3.843 2.289 -0.468 120 HB2 CYS 18 1HB CYS 18 4.053 1.817 2.512 121 HB3 CYS 18 2HB CYS 18 4.673 0.742 1.248 122 H CYS 19 H CYS 19 2.631 0.589 -1.096 123 HA CYS 19 HA CYS 19 0.033 0.253 0.227 124 HB2 CYS 19 1HB CYS 19 0.049 0.842 -2.176 125 HB3 CYS 19 2HB CYS 19 0.907 -0.672 -2.518 126 H GLY 20 H GLY 20 0.048 -1.318 1.705 127 HA2 GLY 20 2HA GLY 20 1.884 -3.471 1.740 128 HA3 GLY 20 3HA GLY 20 0.436 -3.339 2.727 129 H LYS 21 H LYS 21 1.774 -5.532 1.036 130 HA LYS 21 HA LYS 21 0.338 -6.279 -1.157 131 HB2 LYS 21 1HB LYS 21 2.236 -7.558 -0.302 132 HB3 LYS 21 2HB LYS 21 1.270 -8.078 1.088 133 HG2 LYS 21 1HG LYS 21 -0.119 -9.443 -0.237 134 HG3 LYS 21 2HG LYS 21 0.467 -8.701 -1.736 135 HD2 LYS 21 1HD LYS 21 2.754 -9.614 -1.181 136 HD3 LYS 21 2HD LYS 21 1.976 -10.531 0.122 137 HE2 LYS 21 1HE LYS 21 0.544 -11.672 -1.486 138 HE3 LYS 21 2HE LYS 21 1.236 -10.708 -2.798 139 HZ1 LYS 21 3HZ LYS 21 2.196 -12.957 -2.614 140 HZ2 LYS 21 1HZ LYS 21 2.806 -12.557 -1.088 141 HZ3 LYS 21 2HZ LYS 21 3.355 -11.734 -2.459 142 H TYR 22 H TYR 22 -0.710 -6.310 2.170 143 HA TYR 22 HA TYR 22 -3.095 -7.843 1.614 144 HB2 TYR 22 1HB TYR 22 -1.990 -6.462 4.052 145 HB3 TYR 22 2HB TYR 22 -3.644 -7.079 4.030 146 HD1 TYR 22 1HD TYR 22 -3.582 -9.604 2.747 147 HD2 TYR 22 2HD TYR 22 -0.631 -7.879 5.280 148 HE1 TYR 22 1HE TYR 22 -2.782 -11.853 3.336 149 HE2 TYR 22 2HE TYR 22 0.179 -10.124 5.876 150 HH TYR 22 HH TYR 22 0.156 -12.396 4.944 151 H GLY 23 H GLY 23 -2.841 -5.525 0.007 152 HA2 GLY 23 2HA GLY 23 -3.977 -3.629 -0.643 153 HA3 GLY 23 3HA GLY 23 -5.371 -4.479 0.007 154 H PHE 24 H PHE 24 -2.551 -3.154 1.703 155 HA PHE 24 HA PHE 24 -4.338 -1.238 3.038 156 HB2 PHE 24 1HB PHE 24 -3.873 -3.263 4.461 157 HB3 PHE 24 2HB PHE 24 -2.168 -2.802 4.446 158 HD1 PHE 24 1HD PHE 24 -5.501 -1.880 5.662 159 HD2 PHE 24 2HD PHE 24 -1.348 -0.950 5.726 160 HE1 PHE 24 1HE PHE 24 -5.868 -0.390 7.586 161 HE2 PHE 24 2HE PHE 24 -1.707 0.540 7.651 162 HZ PHE 24 HZ PHE 24 -3.970 0.822 8.582 163 H CYS 25 H CYS 25 -3.645 0.658 2.260 164 HA CYS 25 HA CYS 25 -0.816 1.135 1.807 165 HB2 CYS 25 1HB CYS 25 -3.347 2.633 1.220 166 HB3 CYS 25 2HB CYS 25 -1.784 3.463 1.135 167 H GLY 26 H GLY 26 0.496 2.022 3.256 168 HA2 GLY 26 2HA GLY 26 -0.559 3.963 5.169 169 HA3 GLY 26 3HA GLY 26 0.178 2.511 5.830 170 H SER 27 H SER 27 1.703 3.931 6.867 171 HA SER 27 HA SER 27 3.900 4.661 5.059 172 HB2 SER 27 1HB SER 27 2.545 6.682 5.798 173 HB3 SER 27 2HB SER 27 3.116 6.346 7.441 174 HG SER 27 HG SER 27 4.871 7.353 6.920 175 H GLY 28 H GLY 28 5.814 5.427 6.740 176 HA2 GLY 28 2HA GLY 28 7.306 4.758 8.368 177 HA3 GLY 28 3HA GLY 28 6.011 3.820 9.099 178 H ASP 29 H ASP 29 8.692 2.961 8.904 179 HA ASP 29 HA ASP 29 9.163 1.256 6.712 180 HB2 ASP 29 1HB ASP 29 10.364 1.770 9.337 181 HB3 ASP 29 2HB ASP 29 10.521 0.088 8.812 182 HD2 ASP 29 HD ASP 29 13.247 1.112 7.009 183 H ALA 30 H ALA 30 7.040 0.984 9.360 184 HA ALA 30 HA ALA 30 6.947 -1.791 9.746 185 HB1 ALA 30 1HB ALA 30 5.564 -1.094 11.332 186 HB2 ALA 30 2HB ALA 30 5.437 0.494 10.574 187 HB3 ALA 30 3HB ALA 30 4.338 -0.801 10.098 188 H TYR 31 H TYR 31 5.529 0.263 7.295 189 HA TYR 31 HA TYR 31 4.351 -2.128 6.037 190 HB2 TYR 31 1HB TYR 31 3.423 0.752 5.863 191 HB3 TYR 31 2HB TYR 31 2.724 -0.594 4.960 192 HD1 TYR 31 2HD TYR 31 2.435 -2.735 6.836 193 HD2 TYR 31 1HD TYR 31 1.900 1.438 7.473 194 HE1 TYR 31 2HE TYR 31 0.899 -3.221 8.695 195 HE2 TYR 31 1HE TYR 31 0.363 0.963 9.333 196 HH TYR 31 HH TYR 31 -0.511 -2.368 10.190 197 H CYS 32 H CYS 32 6.568 0.444 5.757 198 HA CYS 32 HA CYS 32 6.712 0.311 2.854 199 HB2 CYS 32 1HB CYS 32 8.021 1.987 4.969 200 HB3 CYS 32 2HB CYS 32 8.694 1.938 3.331 201 H GLY 33 H GLY 33 8.294 -0.995 5.638 202 HA2 GLY 33 2HA GLY 33 10.815 -1.605 4.592 203 HA3 GLY 33 3HA GLY 33 10.004 -2.507 5.864 204 H ALA 34 H ALA 34 11.651 -3.762 4.032 205 HA ALA 34 HA ALA 34 10.078 -4.902 1.907 206 HB1 ALA 34 1HB ALA 34 12.540 -6.301 2.651 207 HB2 ALA 34 2HB ALA 34 12.029 -5.646 1.094 208 HB3 ALA 34 3HB ALA 34 12.754 -4.585 2.302 209 H GLY 35 H GLY 35 8.527 -6.333 2.326 210 HA2 GLY 35 2HA GLY 35 8.774 -8.865 3.185 211 HA3 GLY 35 3HA GLY 35 8.639 -7.993 4.704 212 H SER 36 H SER 36 6.858 -5.985 3.311 213 HA SER 36 HA SER 36 4.456 -7.610 2.909 214 HB2 SER 36 1HB SER 36 4.681 -6.851 5.345 215 HB3 SER 36 2HB SER 36 4.412 -5.208 4.735 216 HG SER 36 HG SER 36 2.469 -6.274 5.414 217 H CYS 37 H CYS 37 6.398 -5.580 1.518 218 HA CYS 37 HA CYS 37 4.488 -3.579 0.619 219 HB2 CYS 37 1HB CYS 37 6.935 -3.111 1.130 220 HB3 CYS 37 2HB CYS 37 7.308 -3.960 -0.379 221 H GLN 38 H GLN 38 3.488 -3.559 -1.318 222 HA GLN 38 HA GLN 38 4.210 -5.646 -3.263 223 HB2 GLN 38 1HB GLN 38 2.257 -6.494 -2.222 224 HB3 GLN 38 2HB GLN 38 1.472 -4.907 -2.247 225 HG2 GLN 38 1HG GLN 38 1.336 -5.004 -4.694 226 HG3 GLN 38 2HG GLN 38 2.091 -6.604 -4.655 227 HE21 GLN 38 1HE2 GLN 38 -0.673 -4.822 -3.345 228 HE22 GLN 38 2HE2 GLN 38 -1.772 -6.155 -3.382 229 H SER 39 H SER 39 2.322 -2.661 -2.809 230 HA SER 39 HA SER 39 3.182 -1.828 -5.502 231 HB2 SER 39 1HB SER 39 0.900 -2.204 -5.825 232 HB3 SER 39 2HB SER 39 0.483 -1.640 -4.196 233 HG SER 39 HG SER 39 -0.039 -0.129 -5.890 234 H GLN 40 H GLN 40 3.360 0.484 -5.820 235 HA GLN 40 HA GLN 40 4.267 2.494 -5.249 236 HB2 GLN 40 1HB GLN 40 2.401 2.139 -2.892 237 HB3 GLN 40 2HB GLN 40 3.181 3.661 -3.353 238 HG2 GLN 40 1HG GLN 40 1.190 2.106 -5.005 239 HG3 GLN 40 2HG GLN 40 0.885 3.606 -4.118 240 HE21 GLN 40 1HE2 GLN 40 0.398 3.340 -6.835 241 HE22 GLN 40 2HE2 GLN 40 1.485 4.365 -7.702 242 H CYS 41 H CYS 41 5.957 0.465 -4.646 243 HA CYS 41 HA CYS 41 6.859 0.652 -1.912 244 HB2 CYS 41 1HB CYS 41 7.898 -0.750 -4.368 245 HB3 CYS 41 2HB CYS 41 8.790 -0.754 -2.836 246 H ARG 42 H ARG 42 6.987 3.113 -2.308 247 HA ARG 42 HA ARG 42 9.752 3.807 -2.418 248 HB2 ARG 42 1HB ARG 42 8.971 3.667 -4.870 249 HB3 ARG 42 2HB ARG 42 8.064 5.146 -4.516 250 HG2 ARG 42 1HG ARG 42 10.014 5.989 -5.408 251 HG3 ARG 42 2HG ARG 42 10.346 6.043 -3.668 252 HD2 ARG 42 1HD ARG 42 11.676 4.066 -3.760 253 HD3 ARG 42 2HD ARG 42 11.146 3.725 -5.413 254 HE ARG 42 HE ARG 42 13.222 5.544 -4.600 255 HH11 ARG 42 1HH1 ARG 42 10.955 4.705 -7.106 256 HH12 ARG 42 2HH1 ARG 42 11.865 5.469 -8.366 257 HH21 ARG 42 1HH2 ARG 42 14.430 6.553 -6.251 258 HH22 ARG 42 2HH2 ARG 42 13.842 6.519 -7.880 259 H GLY 43 H GLY 43 7.308 4.028 -0.726 260 HA2 GLY 43 2HA GLY 43 6.516 6.761 -0.632 261 HA3 GLY 43 3HA GLY 43 6.251 5.561 0.625 262 H CYS 44 H CYS 44 6.716 7.854 1.674 263 HA CYS 44 HA CYS 44 9.587 8.233 2.074 264 HB2 CYS 44 1HB CYS 44 7.347 9.871 3.255 265 HB3 CYS 44 2HB CYS 44 9.046 10.338 3.061 Start of MODEL 2 1 H1 ALA 1 H ALA 1 -4.279 6.849 6.326 2 HA ALA 1 HA ALA 1 -3.823 4.369 6.452 3 HB1 ALA 1 1HB ALA 1 -6.004 3.318 7.586 4 HB2 ALA 1 2HB ALA 1 -4.522 3.650 8.482 5 HB3 ALA 1 3HB ALA 1 -5.865 4.791 8.547 6 H GLN 2 H GLN 2 -4.315 3.765 4.457 7 HA GLN 2 HA GLN 2 -7.079 4.058 3.520 8 HB2 GLN 2 1HB GLN 2 -6.106 4.672 1.242 9 HB3 GLN 2 2HB GLN 2 -6.080 5.926 2.493 10 HG2 GLN 2 1HG GLN 2 -3.661 4.327 2.526 11 HG3 GLN 2 2HG GLN 2 -3.945 5.082 0.953 12 HE21 GLN 2 1HE2 GLN 2 -3.031 5.568 4.208 13 HE22 GLN 2 2HE2 GLN 2 -2.747 7.270 4.115 14 H ARG 3 H ARG 3 -7.756 2.516 2.020 15 HA ARG 3 HA ARG 3 -6.079 0.120 1.943 16 HB2 ARG 3 1HB ARG 3 -9.006 0.475 1.249 17 HB3 ARG 3 2HB ARG 3 -8.134 -1.063 1.319 18 HG2 ARG 3 1HG ARG 3 -7.650 0.015 3.805 19 HG3 ARG 3 2HG ARG 3 -9.318 0.506 3.461 20 HD2 ARG 3 1HD ARG 3 -8.209 -2.308 3.402 21 HD3 ARG 3 2HD ARG 3 -9.329 -1.627 4.590 22 HE ARG 3 HE ARG 3 -10.330 -1.489 1.908 23 HH11 ARG 3 1HH1 ARG 3 -9.985 -3.524 4.712 24 HH12 ARG 3 2HH1 ARG 3 -11.346 -4.521 4.316 25 HH21 ARG 3 1HH2 ARG 3 -12.122 -2.796 1.376 26 HH22 ARG 3 2HH2 ARG 3 -12.560 -4.107 2.419 27 H CYS 4 H CYS 4 -5.525 -0.926 0.051 28 HA CYS 4 HA CYS 4 -6.293 0.311 -2.487 29 HB2 CYS 4 1HB CYS 4 -3.864 0.096 -3.222 30 HB3 CYS 4 2HB CYS 4 -4.249 1.431 -2.121 31 H GLY 5 H GLY 5 -4.881 -1.095 -4.262 32 HA2 GLY 5 2HA GLY 5 -4.744 -3.122 -5.331 33 HA3 GLY 5 3HA GLY 5 -4.518 -3.836 -3.742 34 H ASP 6 H ASP 6 -5.764 -5.647 -4.230 35 HA ASP 6 HA ASP 6 -8.323 -5.627 -5.350 36 HB2 ASP 6 1HB ASP 6 -6.796 -7.627 -4.950 37 HB3 ASP 6 2HB ASP 6 -7.385 -7.614 -3.282 38 HD2 ASP 6 HD ASP 6 -10.521 -8.131 -5.528 39 H GLN 7 H GLN 7 -7.252 -4.708 -2.223 40 HA GLN 7 HA GLN 7 -9.802 -5.048 -0.926 41 HB2 GLN 7 1HB GLN 7 -7.259 -3.641 -0.086 42 HB3 GLN 7 2HB GLN 7 -8.699 -3.774 0.937 43 HG2 GLN 7 1HG GLN 7 -7.571 -6.282 -0.191 44 HG3 GLN 7 2HG GLN 7 -6.685 -5.478 1.112 45 HE21 GLN 7 1HE2 GLN 7 -7.096 -6.456 2.954 46 HE22 GLN 7 2HE2 GLN 7 -8.645 -6.982 3.506 47 H ALA 8 H ALA 8 -8.774 -2.955 -3.211 48 HA ALA 8 HA ALA 8 -10.742 -0.945 -2.393 49 HB1 ALA 8 1HB ALA 8 -9.299 0.896 -2.932 50 HB2 ALA 8 2HB ALA 8 -8.487 -0.129 -1.748 51 HB3 ALA 8 3HB ALA 8 -8.017 -0.201 -3.447 52 H ARG 9 H ARG 9 -10.904 -3.080 -4.302 53 HA ARG 9 HA ARG 9 -11.586 -3.489 -6.432 54 HB2 ARG 9 1HB ARG 9 -13.094 -1.532 -5.719 55 HB3 ARG 9 2HB ARG 9 -12.046 -0.532 -6.737 56 HG2 ARG 9 1HG ARG 9 -13.122 -1.149 -8.573 57 HG3 ARG 9 2HG ARG 9 -12.867 -2.860 -8.190 58 HD2 ARG 9 1HD ARG 9 -14.814 -2.479 -6.475 59 HD3 ARG 9 2HD ARG 9 -15.178 -1.093 -7.512 60 HE ARG 9 HE ARG 9 -15.592 -3.865 -8.132 61 HH11 ARG 9 1HH1 ARG 9 -15.067 -0.691 -9.461 62 HH12 ARG 9 2HH1 ARG 9 -15.817 -1.060 -10.979 63 HH21 ARG 9 1HH2 ARG 9 -16.582 -4.363 -10.125 64 HH22 ARG 9 2HH2 ARG 9 -16.679 -3.149 -11.354 65 H GLY 10 H GLY 10 -8.775 -2.832 -5.927 66 HA2 GLY 10 2HA GLY 10 -6.914 -2.842 -7.311 67 HA3 GLY 10 3HA GLY 10 -7.970 -2.531 -8.681 68 H ALA 11 H ALA 11 -8.090 -0.503 -5.860 69 HA ALA 11 HA ALA 11 -7.423 1.806 -7.437 70 HB1 ALA 11 1HB ALA 11 -7.955 3.090 -5.478 71 HB2 ALA 11 2HB ALA 11 -9.170 1.825 -5.674 72 HB3 ALA 11 3HB ALA 11 -7.898 1.647 -4.465 73 H LYS 12 H LYS 12 -5.598 3.035 -7.378 74 HA LYS 12 HA LYS 12 -3.285 1.844 -6.029 75 HB2 LYS 12 1HB LYS 12 -3.554 3.799 -8.315 76 HB3 LYS 12 2HB LYS 12 -2.003 3.452 -7.533 77 HG2 LYS 12 1HG LYS 12 -2.360 1.028 -8.083 78 HG3 LYS 12 2HG LYS 12 -3.750 1.538 -9.058 79 HD2 LYS 12 1HD LYS 12 -2.243 3.022 -10.367 80 HD3 LYS 12 2HD LYS 12 -0.874 2.367 -9.448 81 HE2 LYS 12 1HE LYS 12 -2.769 0.580 -10.970 82 HE3 LYS 12 2HE LYS 12 -1.364 1.334 -11.736 83 HZ1 LYS 12 3HZ LYS 12 -0.182 0.289 -9.629 84 HZ2 LYS 12 1HZ LYS 12 -0.412 -0.586 -11.058 85 HZ3 LYS 12 2HZ LYS 12 -1.468 -0.804 -9.755 86 H CYS 13 H CYS 13 -1.721 3.244 -4.984 87 HA CYS 13 HA CYS 13 -3.037 5.505 -3.641 88 HB2 CYS 13 1HB CYS 13 -0.883 3.584 -2.825 89 HB3 CYS 13 2HB CYS 13 -1.027 5.153 -2.015 90 HA PRO 14 HA PRO 14 -0.281 8.462 -5.346 91 HB2 PRO 14 1HB PRO 14 0.112 10.162 -3.237 92 HB3 PRO 14 2HB PRO 14 -1.404 10.057 -4.132 93 HG2 PRO 14 1HG PRO 14 -0.631 8.760 -1.540 94 HG3 PRO 14 2HG PRO 14 -2.158 9.613 -1.977 95 HD2 PRO 14 1HD PRO 14 -1.955 6.906 -1.923 96 HD3 PRO 14 2HD PRO 14 -2.989 7.766 -3.077 97 H ASN 15 H ASN 15 1.807 9.790 -4.610 98 HA ASN 15 HA ASN 15 3.827 7.794 -4.143 99 HB2 ASN 15 1HB ASN 15 4.029 10.784 -4.588 100 HB3 ASN 15 2HB ASN 15 5.411 9.684 -4.499 101 HD21 ASN 15 1HD2 ASN 15 5.872 8.336 -6.196 102 HD22 ASN 15 2HD2 ASN 15 5.103 8.467 -7.738 103 H CYS 16 H CYS 16 5.715 8.444 -2.650 104 HA CYS 16 HA CYS 16 6.513 8.789 -0.548 105 HB2 CYS 16 1HB CYS 16 5.506 11.093 -1.036 106 HB3 CYS 16 2HB CYS 16 4.152 10.583 -0.012 107 H LEU 17 H LEU 17 4.059 6.984 -1.258 108 HA LEU 17 HA LEU 17 3.567 6.185 1.526 109 HB2 LEU 17 1HB LEU 17 1.639 7.459 0.380 110 HB3 LEU 17 2HB LEU 17 1.437 5.979 -0.575 111 HG LEU 17 HG LEU 17 1.133 4.742 1.601 112 HD11 LEU 17 1HD1 LEU 17 0.658 5.949 3.590 113 HD12 LEU 17 2HD1 LEU 17 0.738 7.496 2.750 114 HD13 LEU 17 3HD1 LEU 17 2.203 6.543 2.980 115 HD21 LEU 17 3HD2 LEU 17 -0.751 5.317 0.181 116 HD22 LEU 17 1HD2 LEU 17 -0.838 6.920 0.911 117 HD23 LEU 17 2HD2 LEU 17 -1.190 5.489 1.880 118 H CYS 18 H CYS 18 2.892 3.928 1.752 119 HA CYS 18 HA CYS 18 3.899 2.247 -0.451 120 HB2 CYS 18 1HB CYS 18 4.113 1.724 2.521 121 HB3 CYS 18 2HB CYS 18 4.714 0.662 1.238 122 H CYS 19 H CYS 19 2.661 0.573 -1.099 123 HA CYS 19 HA CYS 19 0.063 0.253 0.228 124 HB2 CYS 19 1HB CYS 19 0.078 0.878 -2.165 125 HB3 CYS 19 2HB CYS 19 0.917 -0.639 -2.534 126 H GLY 20 H GLY 20 0.064 -1.336 1.685 127 HA2 GLY 20 2HA GLY 20 1.868 -3.515 1.683 128 HA3 GLY 20 3HA GLY 20 0.424 -3.376 2.674 129 H LYS 21 H LYS 21 1.728 -5.562 0.949 130 HA LYS 21 HA LYS 21 0.277 -6.258 -1.251 131 HB2 LYS 21 1HB LYS 21 2.159 -7.575 -0.430 132 HB3 LYS 21 2HB LYS 21 1.200 -8.099 0.964 133 HG2 LYS 21 1HG LYS 21 0.080 -9.662 -0.206 134 HG3 LYS 21 2HG LYS 21 0.003 -8.657 -1.663 135 HD2 LYS 21 1HD LYS 21 1.865 -9.563 -2.540 136 HD3 LYS 21 2HD LYS 21 2.711 -9.533 -0.983 137 HE2 LYS 21 1HE LYS 21 0.503 -11.515 -1.403 138 HE3 LYS 21 2HE LYS 21 2.091 -11.811 -2.129 139 HZ1 LYS 21 3HZ LYS 21 2.120 -11.033 0.668 140 HZ2 LYS 21 1HZ LYS 21 3.028 -12.210 -0.140 141 HZ3 LYS 21 2HZ LYS 21 1.443 -12.549 0.341 142 H TYR 22 H TYR 22 -0.760 -6.323 2.078 143 HA TYR 22 HA TYR 22 -3.168 -7.818 1.510 144 HB2 TYR 22 1HB TYR 22 -2.200 -6.377 3.991 145 HB3 TYR 22 2HB TYR 22 -3.718 -7.274 3.904 146 HD1 TYR 22 2HD TYR 22 -3.723 -9.726 3.654 147 HD2 TYR 22 1HD TYR 22 -0.098 -7.553 4.149 148 HE1 TYR 22 2HE TYR 22 -2.556 -11.814 4.228 149 HE2 TYR 22 1HE TYR 22 1.079 -9.636 4.721 150 HH TYR 22 HH TYR 22 0.095 -12.551 4.037 151 H GLY 23 H GLY 23 -2.887 -5.478 -0.063 152 HA2 GLY 23 2HA GLY 23 -4.002 -3.561 -0.683 153 HA3 GLY 23 3HA GLY 23 -5.405 -4.402 -0.040 154 H PHE 24 H PHE 24 -2.561 -3.136 1.662 155 HA PHE 24 HA PHE 24 -4.319 -1.217 3.031 156 HB2 PHE 24 1HB PHE 24 -3.808 -3.323 4.386 157 HB3 PHE 24 2HB PHE 24 -2.142 -2.747 4.449 158 HD1 PHE 24 1HD PHE 24 -1.741 -0.381 5.379 159 HD2 PHE 24 2HD PHE 24 -5.332 -2.584 5.983 160 HE1 PHE 24 1HE PHE 24 -2.275 1.029 7.323 161 HE2 PHE 24 2HE PHE 24 -5.872 -1.177 7.927 162 HZ PHE 24 HZ PHE 24 -4.344 0.634 8.598 163 H CYS 25 H CYS 25 -3.603 0.681 2.279 164 HA CYS 25 HA CYS 25 -0.769 1.126 1.824 165 HB2 CYS 25 1HB CYS 25 -3.281 2.668 1.266 166 HB3 CYS 25 2HB CYS 25 -1.707 3.477 1.188 167 H GLY 26 H GLY 26 0.558 1.974 3.282 168 HA2 GLY 26 2HA GLY 26 -0.464 3.902 5.226 169 HA3 GLY 26 3HA GLY 26 0.254 2.431 5.864 170 H SER 27 H SER 27 1.802 3.812 6.917 171 HA SER 27 HA SER 27 4.005 4.536 5.113 172 HB2 SER 27 1HB SER 27 2.679 6.564 5.887 173 HB3 SER 27 2HB SER 27 3.254 6.197 7.523 174 HG SER 27 HG SER 27 4.509 7.613 5.760 175 H GLY 28 H GLY 28 5.935 5.249 6.799 176 HA2 GLY 28 2HA GLY 28 7.419 4.535 8.415 177 HA3 GLY 28 3HA GLY 28 6.114 3.603 9.133 178 H ASP 29 H ASP 29 8.785 2.713 8.914 179 HA ASP 29 HA ASP 29 9.225 1.034 6.697 180 HB2 ASP 29 1HB ASP 29 10.292 0.967 9.526 181 HB3 ASP 29 2HB ASP 29 10.838 -0.145 8.264 182 HD2 ASP 29 HD ASP 29 12.639 3.199 8.425 183 H ALA 30 H ALA 30 7.108 0.752 9.347 184 HA ALA 30 HA ALA 30 6.979 -2.026 9.693 185 HB1 ALA 30 1HB ALA 30 5.022 0.195 10.155 186 HB2 ALA 30 2HB ALA 30 4.566 -1.489 10.422 187 HB3 ALA 30 3HB ALA 30 5.900 -0.782 11.334 188 H TYR 31 H TYR 31 5.574 0.081 7.278 189 HA TYR 31 HA TYR 31 4.367 -2.278 5.987 190 HB2 TYR 31 1HB TYR 31 3.474 0.614 5.861 191 HB3 TYR 31 2HB TYR 31 2.757 -0.707 4.936 192 HD1 TYR 31 2HD TYR 31 3.343 0.462 8.413 193 HD2 TYR 31 1HD TYR 31 1.060 -2.048 5.846 194 HE1 TYR 31 2HE TYR 31 1.807 -0.030 10.270 195 HE2 TYR 31 1HE TYR 31 -0.483 -2.547 7.696 196 HH TYR 31 HH TYR 31 -0.060 -2.440 10.523 197 H CYS 32 H CYS 32 6.614 0.272 5.739 198 HA CYS 32 HA CYS 32 6.748 0.181 2.834 199 HB2 CYS 32 1HB CYS 32 8.085 1.807 4.971 200 HB3 CYS 32 2HB CYS 32 8.753 1.775 3.330 201 H GLY 33 H GLY 33 8.321 -1.190 5.592 202 HA2 GLY 33 2HA GLY 33 10.832 -1.814 4.529 203 HA3 GLY 33 3HA GLY 33 10.013 -2.727 5.790 204 H ALA 34 H ALA 34 11.637 -3.974 3.935 205 HA ALA 34 HA ALA 34 10.043 -5.061 1.797 206 HB1 ALA 34 1HB ALA 34 12.453 -6.550 2.450 207 HB2 ALA 34 2HB ALA 34 11.996 -5.735 0.955 208 HB3 ALA 34 3HB ALA 34 12.749 -4.822 2.262 209 H GLY 35 H GLY 35 8.471 -6.474 2.205 210 HA2 GLY 35 2HA GLY 35 8.688 -9.024 3.021 211 HA3 GLY 35 3HA GLY 35 8.571 -8.172 4.554 212 H SER 36 H SER 36 6.813 -6.120 3.197 213 HA SER 36 HA SER 36 4.387 -7.706 2.778 214 HB2 SER 36 1HB SER 36 4.461 -7.120 5.185 215 HB3 SER 36 2HB SER 36 4.557 -5.406 4.742 216 HG SER 36 HG SER 36 2.427 -5.805 5.098 217 H CYS 37 H CYS 37 6.352 -5.683 1.410 218 HA CYS 37 HA CYS 37 4.467 -3.641 0.549 219 HB2 CYS 37 1HB CYS 37 6.923 -3.216 1.058 220 HB3 CYS 37 2HB CYS 37 7.278 -4.047 -0.466 221 H GLN 38 H GLN 38 3.461 -3.580 -1.384 222 HA GLN 38 HA GLN 38 4.147 -5.647 -3.362 223 HB2 GLN 38 1HB GLN 38 2.186 -6.481 -2.328 224 HB3 GLN 38 2HB GLN 38 1.423 -4.884 -2.326 225 HG2 GLN 38 1HG GLN 38 1.277 -4.943 -4.773 226 HG3 GLN 38 2HG GLN 38 2.009 -6.553 -4.761 227 HE21 GLN 38 1HE2 GLN 38 -0.725 -4.751 -3.415 228 HE22 GLN 38 2HE2 GLN 38 -1.843 -6.068 -3.467 229 H SER 39 H SER 39 2.297 -2.645 -2.860 230 HA SER 39 HA SER 39 3.160 -1.785 -5.543 231 HB2 SER 39 1HB SER 39 0.870 -2.123 -5.860 232 HB3 SER 39 2HB SER 39 0.469 -1.577 -4.222 233 HG SER 39 HG SER 39 1.141 -0.038 -6.484 234 H GLN 40 H GLN 40 3.361 0.533 -5.828 235 HA GLN 40 HA GLN 40 4.304 2.519 -5.232 236 HB2 GLN 40 1HB GLN 40 2.231 2.062 -3.106 237 HB3 GLN 40 2HB GLN 40 3.275 3.492 -3.048 238 HG2 GLN 40 1HG GLN 40 1.582 4.406 -4.224 239 HG3 GLN 40 2HG GLN 40 2.463 3.684 -5.578 240 HE21 GLN 40 1HE2 GLN 40 0.836 3.218 -6.935 241 HE22 GLN 40 2HE2 GLN 40 -0.476 2.155 -6.569 242 H CYS 41 H CYS 41 5.967 0.459 -4.666 243 HA CYS 41 HA CYS 41 6.881 0.594 -1.933 244 HB2 CYS 41 1HB CYS 41 7.888 -0.789 -4.413 245 HB3 CYS 41 2HB CYS 41 8.791 -0.825 -2.888 246 H ARG 42 H ARG 42 7.041 3.057 -2.291 247 HA ARG 42 HA ARG 42 9.816 3.716 -2.402 248 HB2 ARG 42 1HB ARG 42 9.051 3.623 -4.849 249 HB3 ARG 42 2HB ARG 42 8.124 5.086 -4.480 250 HG2 ARG 42 1HG ARG 42 10.032 6.375 -4.126 251 HG3 ARG 42 2HG ARG 42 11.057 4.947 -3.906 252 HD2 ARG 42 1HD ARG 42 11.030 4.430 -6.218 253 HD3 ARG 42 2HD ARG 42 9.694 5.551 -6.515 254 HE ARG 42 HE ARG 42 11.718 7.122 -5.553 255 HH11 ARG 42 1HH1 ARG 42 11.341 4.904 -8.209 256 HH12 ARG 42 2HH1 ARG 42 12.472 5.730 -9.230 257 HH21 ARG 42 1HH2 ARG 42 13.208 8.219 -6.887 258 HH22 ARG 42 2HH2 ARG 42 13.533 7.615 -8.477 259 H GLY 43 H GLY 43 7.383 3.943 -0.696 260 HA2 GLY 43 2HA GLY 43 6.627 6.683 -0.556 261 HA3 GLY 43 3HA GLY 43 6.355 5.468 0.686 262 H CYS 44 H CYS 44 6.853 7.728 1.778 263 HA CYS 44 HA CYS 44 9.732 8.066 2.164 264 HB2 CYS 44 1HB CYS 44 7.522 9.723 3.374 265 HB3 CYS 44 2HB CYS 44 9.228 10.165 3.178 Start of MODEL 3 1 H1 ALA 1 H ALA 1 -4.109 6.482 5.720 2 HA ALA 1 HA ALA 1 -4.213 3.859 6.679 3 HB1 ALA 1 1HB ALA 1 -6.049 3.808 8.155 4 HB2 ALA 1 2HB ALA 1 -5.011 5.113 8.733 5 HB3 ALA 1 3HB ALA 1 -6.470 5.487 7.814 6 H GLN 2 H GLN 2 -4.365 3.662 4.390 7 HA GLN 2 HA GLN 2 -7.121 3.913 3.421 8 HB2 GLN 2 1HB GLN 2 -6.143 4.536 1.154 9 HB3 GLN 2 2HB GLN 2 -6.122 5.792 2.403 10 HG2 GLN 2 1HG GLN 2 -3.700 4.170 2.399 11 HG3 GLN 2 2HG GLN 2 -3.988 5.002 0.864 12 HE21 GLN 2 1HE2 GLN 2 -4.785 7.360 1.244 13 HE22 GLN 2 2HE2 GLN 2 -3.825 8.275 2.351 14 H ARG 3 H ARG 3 -7.762 2.355 1.920 15 HA ARG 3 HA ARG 3 -6.054 -0.021 1.876 16 HB2 ARG 3 1HB ARG 3 -8.976 0.296 1.148 17 HB3 ARG 3 2HB ARG 3 -8.087 -1.231 1.232 18 HG2 ARG 3 1HG ARG 3 -7.803 -1.031 3.602 19 HG3 ARG 3 2HG ARG 3 -8.480 0.605 3.581 20 HD2 ARG 3 1HD ARG 3 -10.400 -0.442 4.150 21 HD3 ARG 3 2HD ARG 3 -10.492 -0.765 2.413 22 HE ARG 3 HE ARG 3 -9.065 -2.864 3.365 23 HH11 ARG 3 1HH1 ARG 3 -12.129 -1.445 4.214 24 HH12 ARG 3 2HH1 ARG 3 -12.819 -2.940 4.754 25 HH21 ARG 3 1HH2 ARG 3 -9.962 -4.838 4.073 26 HH22 ARG 3 2HH2 ARG 3 -11.585 -4.869 4.674 27 H CYS 4 H CYS 4 -5.463 -1.067 -0.005 28 HA CYS 4 HA CYS 4 -6.218 0.146 -2.559 29 HB2 CYS 4 1HB CYS 4 -3.778 -0.042 -3.261 30 HB3 CYS 4 2HB CYS 4 -4.193 1.295 -2.175 31 H GLY 5 H GLY 5 -4.766 -1.250 -4.308 32 HA2 GLY 5 2HA GLY 5 -4.587 -3.282 -5.364 33 HA3 GLY 5 3HA GLY 5 -4.374 -3.984 -3.768 34 H ASP 6 H ASP 6 -5.591 -5.812 -4.253 35 HA ASP 6 HA ASP 6 -8.132 -5.834 -5.414 36 HB2 ASP 6 1HB ASP 6 -6.701 -7.840 -5.087 37 HB3 ASP 6 2HB ASP 6 -7.048 -7.767 -3.355 38 HD2 ASP 6 HD ASP 6 -9.968 -9.479 -3.780 39 H GLN 7 H GLN 7 -7.123 -4.869 -2.281 40 HA GLN 7 HA GLN 7 -9.690 -5.228 -1.021 41 HB2 GLN 7 1HB GLN 7 -7.157 -3.821 -0.164 42 HB3 GLN 7 2HB GLN 7 -8.618 -3.890 0.834 43 HG2 GLN 7 1HG GLN 7 -7.448 -6.434 -0.199 44 HG3 GLN 7 2HG GLN 7 -6.687 -5.615 1.171 45 HE21 GLN 7 1HE2 GLN 7 -7.194 -7.151 2.676 46 HE22 GLN 7 2HE2 GLN 7 -8.807 -7.462 3.208 47 H ALA 8 H ALA 8 -8.652 -3.148 -3.311 48 HA ALA 8 HA ALA 8 -10.650 -1.150 -2.540 49 HB1 ALA 8 1HB ALA 8 -9.209 0.700 -3.109 50 HB2 ALA 8 2HB ALA 8 -8.438 -0.284 -1.865 51 HB3 ALA 8 3HB ALA 8 -7.906 -0.406 -3.542 52 H ARG 9 H ARG 9 -10.757 -3.307 -4.432 53 HA ARG 9 HA ARG 9 -11.411 -3.743 -6.567 54 HB2 ARG 9 1HB ARG 9 -12.949 -1.799 -5.901 55 HB3 ARG 9 2HB ARG 9 -11.889 -0.791 -6.898 56 HG2 ARG 9 1HG ARG 9 -12.470 -2.934 -8.549 57 HG3 ARG 9 2HG ARG 9 -13.990 -2.620 -7.693 58 HD2 ARG 9 1HD ARG 9 -13.138 -0.082 -8.333 59 HD3 ARG 9 2HD ARG 9 -12.621 -1.036 -9.730 60 HE ARG 9 HE ARG 9 -14.804 -1.190 -10.362 61 HH11 ARG 9 1HH1 ARG 9 -14.684 -0.443 -6.963 62 HH12 ARG 9 2HH1 ARG 9 -16.399 -0.255 -6.810 63 HH21 ARG 9 1HH2 ARG 9 -17.064 -0.946 -10.173 64 HH22 ARG 9 2HH2 ARG 9 -17.752 -0.543 -8.637 65 H GLY 10 H GLY 10 -8.612 -3.062 -6.028 66 HA2 GLY 10 2HA GLY 10 -6.731 -3.072 -7.385 67 HA3 GLY 10 3HA GLY 10 -7.770 -2.782 -8.773 68 H ALA 11 H ALA 11 -7.965 -0.721 -5.985 69 HA ALA 11 HA ALA 11 -7.278 1.572 -7.573 70 HB1 ALA 11 1HB ALA 11 -9.060 1.600 -5.848 71 HB2 ALA 11 2HB ALA 11 -7.813 1.445 -4.610 72 HB3 ALA 11 3HB ALA 11 -7.860 2.875 -5.641 73 H LYS 12 H LYS 12 -5.474 2.839 -7.463 74 HA LYS 12 HA LYS 12 -3.177 1.674 -6.063 75 HB2 LYS 12 1HB LYS 12 -3.457 3.524 -8.423 76 HB3 LYS 12 2HB LYS 12 -1.919 3.368 -7.560 77 HG2 LYS 12 1HG LYS 12 -1.462 1.686 -8.940 78 HG3 LYS 12 2HG LYS 12 -2.649 0.752 -8.013 79 HD2 LYS 12 1HD LYS 12 -4.425 1.432 -9.548 80 HD3 LYS 12 2HD LYS 12 -3.262 2.410 -10.460 81 HE2 LYS 12 1HE LYS 12 -2.121 -0.155 -10.285 82 HE3 LYS 12 2HE LYS 12 -3.833 -0.403 -10.661 83 HZ1 LYS 12 3HZ LYS 12 -2.140 -0.037 -12.565 84 HZ2 LYS 12 1HZ LYS 12 -2.301 1.601 -12.173 85 HZ3 LYS 12 2HZ LYS 12 -3.657 0.708 -12.648 86 H CYS 13 H CYS 13 -1.638 3.110 -5.013 87 HA CYS 13 HA CYS 13 -3.007 5.363 -3.713 88 HB2 CYS 13 1HB CYS 13 -0.837 3.483 -2.846 89 HB3 CYS 13 2HB CYS 13 -1.016 5.057 -2.054 90 HA PRO 14 HA PRO 14 -0.271 8.344 -5.406 91 HB2 PRO 14 1HB PRO 14 0.069 10.070 -3.308 92 HB3 PRO 14 2HB PRO 14 -1.432 9.934 -4.222 93 HG2 PRO 14 1HG PRO 14 -0.676 8.671 -1.608 94 HG3 PRO 14 2HG PRO 14 -2.209 9.499 -2.074 95 HD2 PRO 14 1HD PRO 14 -1.970 6.797 -1.992 96 HD3 PRO 14 2HD PRO 14 -3.000 7.630 -3.168 97 H ASN 15 H ASN 15 1.788 9.710 -4.652 98 HA ASN 15 HA ASN 15 3.831 7.747 -4.142 99 HB2 ASN 15 1HB ASN 15 4.080 10.745 -4.515 100 HB3 ASN 15 2HB ASN 15 5.402 9.574 -4.573 101 HD21 ASN 15 1HD2 ASN 15 2.538 10.725 -6.202 102 HD22 ASN 15 2HD2 ASN 15 2.908 10.048 -7.748 103 H CYS 16 H CYS 16 5.686 8.433 -2.627 104 HA CYS 16 HA CYS 16 6.450 8.803 -0.516 105 HB2 CYS 16 1HB CYS 16 5.416 11.088 -1.033 106 HB3 CYS 16 2HB CYS 16 4.055 10.565 -0.025 107 H LEU 17 H LEU 17 4.030 6.959 -1.250 108 HA LEU 17 HA LEU 17 3.513 6.169 1.532 109 HB2 LEU 17 1HB LEU 17 1.586 7.410 0.354 110 HB3 LEU 17 2HB LEU 17 1.414 5.923 -0.594 111 HG LEU 17 HG LEU 17 1.098 4.694 1.583 112 HD11 LEU 17 1HD1 LEU 17 0.417 6.030 3.520 113 HD12 LEU 17 2HD1 LEU 17 0.846 7.502 2.649 114 HD13 LEU 17 3HD1 LEU 17 2.096 6.333 3.071 115 HD21 LEU 17 3HD2 LEU 17 -0.911 6.845 0.924 116 HD22 LEU 17 1HD2 LEU 17 -1.232 5.348 1.799 117 HD23 LEU 17 2HD2 LEU 17 -0.762 5.292 0.100 118 H CYS 18 H CYS 18 2.866 3.903 1.763 119 HA CYS 18 HA CYS 18 3.920 2.225 -0.419 120 HB2 CYS 18 1HB CYS 18 4.110 1.724 2.557 121 HB3 CYS 18 2HB CYS 18 4.742 0.662 1.286 122 H CYS 19 H CYS 19 2.712 0.532 -1.072 123 HA CYS 19 HA CYS 19 0.106 0.184 0.230 124 HB2 CYS 19 1HB CYS 19 0.140 0.792 -2.168 125 HB3 CYS 19 2HB CYS 19 1.000 -0.717 -2.516 126 H GLY 20 H GLY 20 0.105 -1.400 1.694 127 HA2 GLY 20 2HA GLY 20 1.942 -3.553 1.725 128 HA3 GLY 20 3HA GLY 20 0.486 -3.428 2.702 129 H LYS 21 H LYS 21 1.837 -5.607 1.005 130 HA LYS 21 HA LYS 21 0.420 -6.337 -1.206 131 HB2 LYS 21 1HB LYS 21 2.297 -7.636 -0.386 132 HB3 LYS 21 2HB LYS 21 1.367 -8.128 1.038 133 HG2 LYS 21 1HG LYS 21 0.009 -9.573 -0.171 134 HG3 LYS 21 2HG LYS 21 0.385 -8.779 -1.711 135 HD2 LYS 21 1HD LYS 21 2.572 -9.710 -1.776 136 HD3 LYS 21 2HD LYS 21 2.452 -10.256 -0.094 137 HE2 LYS 21 1HE LYS 21 0.536 -11.741 -0.817 138 HE3 LYS 21 2HE LYS 21 0.960 -11.321 -2.484 139 HZ1 LYS 21 3HZ LYS 21 2.237 -13.156 -0.693 140 HZ2 LYS 21 1HZ LYS 21 3.334 -12.076 -1.396 141 HZ3 LYS 21 2HZ LYS 21 2.348 -13.039 -2.377 142 H TYR 22 H TYR 22 -0.655 -6.395 2.113 143 HA TYR 22 HA TYR 22 -3.038 -7.921 1.525 144 HB2 TYR 22 1HB TYR 22 -2.181 -6.423 4.014 145 HB3 TYR 22 2HB TYR 22 -3.619 -7.439 3.897 146 HD1 TYR 22 1HD TYR 22 0.085 -7.584 3.541 147 HD2 TYR 22 2HD TYR 22 -3.502 -9.727 4.343 148 HE1 TYR 22 1HE TYR 22 1.411 -9.564 4.148 149 HE2 TYR 22 2HE TYR 22 -2.186 -11.713 4.953 150 HH TYR 22 HH TYR 22 0.797 -11.751 5.808 151 H GLY 23 H GLY 23 -2.768 -5.589 -0.060 152 HA2 GLY 23 2HA GLY 23 -3.898 -3.688 -0.703 153 HA3 GLY 23 3HA GLY 23 -5.298 -4.543 -0.072 154 H PHE 24 H PHE 24 -2.490 -3.232 1.656 155 HA PHE 24 HA PHE 24 -4.287 -1.327 2.993 156 HB2 PHE 24 1HB PHE 24 -3.738 -3.439 4.351 157 HB3 PHE 24 2HB PHE 24 -2.100 -2.789 4.461 158 HD1 PHE 24 2HD PHE 24 -5.586 -2.282 5.473 159 HD2 PHE 24 1HD PHE 24 -1.579 -0.892 5.829 160 HE1 PHE 24 2HE PHE 24 -6.241 -0.899 7.398 161 HE2 PHE 24 1HE PHE 24 -2.226 0.493 7.756 162 HZ PHE 24 HZ PHE 24 -4.561 0.492 8.542 163 H CYS 25 H CYS 25 -3.587 0.575 2.238 164 HA CYS 25 HA CYS 25 -0.755 1.054 1.812 165 HB2 CYS 25 1HB CYS 25 -3.280 2.560 1.218 166 HB3 CYS 25 2HB CYS 25 -1.716 3.389 1.151 167 H GLY 26 H GLY 26 0.546 1.928 3.279 168 HA2 GLY 26 2HA GLY 26 -0.524 3.854 5.201 169 HA3 GLY 26 3HA GLY 26 0.207 2.395 5.854 170 H SER 27 H SER 27 1.724 3.804 6.916 171 HA SER 27 HA SER 27 3.936 4.550 5.132 172 HB2 SER 27 1HB SER 27 2.574 6.562 5.881 173 HB3 SER 27 2HB SER 27 3.139 6.212 7.524 174 HG SER 27 HG SER 27 4.641 7.010 5.276 175 H GLY 28 H GLY 28 5.839 5.297 6.833 176 HA2 GLY 28 2HA GLY 28 7.318 4.610 8.465 177 HA3 GLY 28 3HA GLY 28 6.016 3.670 9.180 178 H ASP 29 H ASP 29 8.698 2.807 8.995 179 HA ASP 29 HA ASP 29 9.181 1.119 6.794 180 HB2 ASP 29 1HB ASP 29 10.361 1.611 9.430 181 HB3 ASP 29 2HB ASP 29 10.515 -0.070 8.900 182 HD2 ASP 29 HD ASP 29 12.242 2.604 6.518 183 H ALA 30 H ALA 30 7.033 0.831 9.420 184 HA ALA 30 HA ALA 30 6.928 -1.946 9.784 185 HB1 ALA 30 1HB ALA 30 5.503 -1.285 11.347 186 HB2 ALA 30 2HB ALA 30 5.440 0.328 10.637 187 HB3 ALA 30 3HB ALA 30 4.316 -0.919 10.095 188 H TYR 31 H TYR 31 5.532 0.129 7.335 189 HA TYR 31 HA TYR 31 4.372 -2.254 6.044 190 HB2 TYR 31 1HB TYR 31 3.442 0.626 5.898 191 HB3 TYR 31 2HB TYR 31 2.759 -0.702 4.958 192 HD1 TYR 31 2HD TYR 31 1.511 -2.528 6.085 193 HD2 TYR 31 1HD TYR 31 2.825 0.923 8.199 194 HE1 TYR 31 2HE TYR 31 -0.057 -3.054 7.907 195 HE2 TYR 31 1HE TYR 31 1.262 0.406 10.026 196 HH TYR 31 HH TYR 31 -0.523 -0.857 10.620 197 H CYS 32 H CYS 32 6.589 0.323 5.809 198 HA CYS 32 HA CYS 32 6.761 0.217 2.907 199 HB2 CYS 32 1HB CYS 32 8.050 1.873 5.052 200 HB3 CYS 32 2HB CYS 32 8.739 1.840 3.419 201 H GLY 33 H GLY 33 8.318 -1.115 5.694 202 HA2 GLY 33 2HA GLY 33 10.848 -1.715 4.665 203 HA3 GLY 33 3HA GLY 33 10.027 -2.628 5.921 204 H ALA 34 H ALA 34 11.688 -3.869 4.097 205 HA ALA 34 HA ALA 34 10.135 -4.990 1.947 206 HB1 ALA 34 1HB ALA 34 12.216 -6.557 1.866 207 HB2 ALA 34 2HB ALA 34 12.363 -4.870 1.374 208 HB3 ALA 34 3HB ALA 34 12.912 -5.374 2.973 209 H GLY 35 H GLY 35 8.580 -6.426 2.338 210 HA2 GLY 35 2HA GLY 35 8.818 -8.964 3.176 211 HA3 GLY 35 3HA GLY 35 8.673 -8.106 4.703 212 H SER 36 H SER 36 6.905 -6.084 3.313 213 HA SER 36 HA SER 36 4.503 -7.703 2.879 214 HB2 SER 36 1HB SER 36 4.522 -7.113 5.277 215 HB3 SER 36 2HB SER 36 4.644 -5.398 4.841 216 HG SER 36 HG SER 36 2.495 -5.860 5.207 217 H CYS 37 H CYS 37 6.459 -5.664 1.519 218 HA CYS 37 HA CYS 37 4.557 -3.652 0.621 219 HB2 CYS 37 1HB CYS 37 7.003 -3.196 1.155 220 HB3 CYS 37 2HB CYS 37 7.383 -4.028 -0.362 221 H GLN 38 H GLN 38 3.571 -3.619 -1.322 222 HA GLN 38 HA GLN 38 4.306 -5.689 -3.279 223 HB2 GLN 38 1HB GLN 38 2.346 -6.545 -2.257 224 HB3 GLN 38 2HB GLN 38 1.561 -4.959 -2.277 225 HG2 GLN 38 1HG GLN 38 1.444 -5.041 -4.727 226 HG3 GLN 38 2HG GLN 38 2.199 -6.640 -4.690 227 HE21 GLN 38 1HE2 GLN 38 -0.575 -4.866 -3.392 228 HE22 GLN 38 2HE2 GLN 38 -1.674 -6.198 -3.445 229 H SER 39 H SER 39 2.416 -2.708 -2.812 230 HA SER 39 HA SER 39 3.292 -1.853 -5.492 231 HB2 SER 39 1HB SER 39 1.011 -2.227 -5.832 232 HB3 SER 39 2HB SER 39 0.585 -1.675 -4.201 233 HG SER 39 HG SER 39 0.719 -0.250 -6.475 234 H GLN 40 H GLN 40 3.464 0.465 -5.790 235 HA GLN 40 HA GLN 40 4.371 2.469 -5.198 236 HB2 GLN 40 1HB GLN 40 2.502 2.102 -2.844 237 HB3 GLN 40 2HB GLN 40 3.269 3.627 -3.313 238 HG2 GLN 40 1HG GLN 40 1.402 2.066 -5.093 239 HG3 GLN 40 2HG GLN 40 0.900 3.392 -4.036 240 HE21 GLN 40 1HE2 GLN 40 0.725 3.213 -6.916 241 HE22 GLN 40 2HE2 GLN 40 1.626 4.545 -7.548 242 H CYS 41 H CYS 41 6.057 0.433 -4.599 243 HA CYS 41 HA CYS 41 6.942 0.600 -1.858 244 HB2 CYS 41 1HB CYS 41 7.993 -0.786 -4.318 245 HB3 CYS 41 2HB CYS 41 8.877 -0.800 -2.782 246 H ARG 42 H ARG 42 7.073 3.062 -2.234 247 HA ARG 42 HA ARG 42 9.839 3.757 -2.322 248 HB2 ARG 42 1HB ARG 42 9.123 3.636 -4.773 249 HB3 ARG 42 2HB ARG 42 8.142 5.070 -4.436 250 HG2 ARG 42 1HG ARG 42 9.928 6.455 -4.317 251 HG3 ARG 42 2HG ARG 42 10.979 5.205 -3.630 252 HD2 ARG 42 1HD ARG 42 11.185 4.134 -5.815 253 HD3 ARG 42 2HD ARG 42 10.087 5.334 -6.509 254 HE ARG 42 HE ARG 42 12.333 6.570 -5.268 255 HH11 ARG 42 1HH1 ARG 42 11.301 4.889 -8.137 256 HH12 ARG 42 2HH1 ARG 42 12.498 5.620 -9.154 257 HH21 ARG 42 1HH2 ARG 42 13.914 7.539 -6.597 258 HH22 ARG 42 2HH2 ARG 42 13.984 7.127 -8.275 259 H GLY 43 H GLY 43 7.385 3.967 -0.643 260 HA2 GLY 43 2HA GLY 43 6.597 6.701 -0.533 261 HA3 GLY 43 3HA GLY 43 6.316 5.490 0.710 262 H CYS 44 H CYS 44 6.778 7.768 1.789 263 HA CYS 44 HA CYS 44 9.646 8.141 2.214 264 HB2 CYS 44 1HB CYS 44 7.396 9.762 3.403 265 HB3 CYS 44 2HB CYS 44 9.096 10.231 3.228 Start of MODEL 4 1 H1 ALA 1 H ALA 1 -4.364 6.363 8.012 2 HA ALA 1 HA ALA 1 -3.745 4.841 6.319 3 HB1 ALA 1 1HB ALA 1 -5.631 3.720 8.321 4 HB2 ALA 1 2HB ALA 1 -5.136 2.689 6.977 5 HB3 ALA 1 3HB ALA 1 -3.922 3.375 8.056 6 H GLN 2 H GLN 2 -4.272 3.697 4.435 7 HA GLN 2 HA GLN 2 -7.024 3.959 3.457 8 HB2 GLN 2 1HB GLN 2 -6.049 4.580 1.193 9 HB3 GLN 2 2HB GLN 2 -6.003 5.833 2.444 10 HG2 GLN 2 1HG GLN 2 -3.596 4.274 2.554 11 HG3 GLN 2 2HG GLN 2 -3.873 4.857 0.906 12 HE21 GLN 2 1HE2 GLN 2 -2.856 5.662 4.036 13 HE22 GLN 2 2HE2 GLN 2 -2.623 7.355 3.786 14 H ARG 3 H ARG 3 -7.666 2.399 1.959 15 HA ARG 3 HA ARG 3 -5.968 0.016 1.926 16 HB2 ARG 3 1HB ARG 3 -8.885 0.341 1.180 17 HB3 ARG 3 2HB ARG 3 -8.002 -1.189 1.281 18 HG2 ARG 3 1HG ARG 3 -8.149 -1.296 3.521 19 HG3 ARG 3 2HG ARG 3 -7.925 0.451 3.716 20 HD2 ARG 3 1HD ARG 3 -10.187 -0.409 4.407 21 HD3 ARG 3 2HD ARG 3 -10.205 0.892 3.209 22 HE ARG 3 HE ARG 3 -10.268 -1.722 2.030 23 HH11 ARG 3 1HH1 ARG 3 -12.189 0.811 3.451 24 HH12 ARG 3 2HH1 ARG 3 -13.645 0.342 2.637 25 HH21 ARG 3 1HH2 ARG 3 -12.179 -2.350 0.953 26 HH22 ARG 3 2HH2 ARG 3 -13.639 -1.457 1.218 27 H CYS 4 H CYS 4 -5.371 -1.035 0.051 28 HA CYS 4 HA CYS 4 -6.111 0.172 -2.509 29 HB2 CYS 4 1HB CYS 4 -3.664 -0.028 -3.198 30 HB3 CYS 4 2HB CYS 4 -4.087 1.319 -2.127 31 H GLY 5 H GLY 5 -4.657 -1.232 -4.250 32 HA2 GLY 5 2HA GLY 5 -4.475 -3.266 -5.298 33 HA3 GLY 5 3HA GLY 5 -4.272 -3.965 -3.698 34 H ASP 6 H ASP 6 -5.490 -5.793 -4.208 35 HA ASP 6 HA ASP 6 -8.029 -5.802 -5.372 36 HB2 ASP 6 1HB ASP 6 -6.289 -7.723 -4.523 37 HB3 ASP 6 2HB ASP 6 -7.560 -7.849 -3.301 38 HD2 ASP 6 HD ASP 6 -9.714 -9.371 -5.488 39 H GLN 7 H GLN 7 -7.023 -4.861 -2.230 40 HA GLN 7 HA GLN 7 -9.592 -5.224 -0.975 41 HB2 GLN 7 1HB GLN 7 -7.086 -3.776 -0.094 42 HB3 GLN 7 2HB GLN 7 -8.540 -3.945 0.905 43 HG2 GLN 7 1HG GLN 7 -7.212 -6.378 -0.222 44 HG3 GLN 7 2HG GLN 7 -6.560 -5.588 1.218 45 HE21 GLN 7 1HE2 GLN 7 -8.565 -7.959 0.189 46 HE22 GLN 7 2HE2 GLN 7 -9.580 -8.112 1.578 47 H ALA 8 H ALA 8 -8.545 -3.128 -3.251 48 HA ALA 8 HA ALA 8 -10.547 -1.135 -2.475 49 HB1 ALA 8 1HB ALA 8 -8.349 -0.264 -1.781 50 HB2 ALA 8 2HB ALA 8 -7.791 -0.395 -3.449 51 HB3 ALA 8 3HB ALA 8 -9.099 0.716 -3.042 52 H ARG 9 H ARG 9 -10.653 -3.279 -4.378 53 HA ARG 9 HA ARG 9 -11.297 -3.703 -6.518 54 HB2 ARG 9 1HB ARG 9 -12.824 -1.741 -5.831 55 HB3 ARG 9 2HB ARG 9 -11.777 -0.754 -6.860 56 HG2 ARG 9 1HG ARG 9 -13.125 -1.294 -8.544 57 HG3 ARG 9 2HG ARG 9 -12.390 -2.904 -8.469 58 HD2 ARG 9 1HD ARG 9 -14.133 -3.581 -6.822 59 HD3 ARG 9 2HD ARG 9 -14.894 -2.000 -7.053 60 HE ARG 9 HE ARG 9 -15.104 -4.253 -8.775 61 HH11 ARG 9 1HH1 ARG 9 -14.998 -0.774 -8.747 62 HH12 ARG 9 2HH1 ARG 9 -15.898 -0.605 -10.218 63 HH21 ARG 9 1HH2 ARG 9 -16.290 -4.044 -10.712 64 HH22 ARG 9 2HH2 ARG 9 -16.634 -2.466 -11.334 65 H GLY 10 H GLY 10 -8.502 -3.019 -5.967 66 HA2 GLY 10 2HA GLY 10 -6.616 -3.016 -7.319 67 HA3 GLY 10 3HA GLY 10 -7.651 -2.721 -8.708 68 H ALA 11 H ALA 11 -7.845 -0.680 -5.901 69 HA ALA 11 HA ALA 11 -7.168 1.627 -7.476 70 HB1 ALA 11 1HB ALA 11 -8.949 1.639 -5.749 71 HB2 ALA 11 2HB ALA 11 -7.701 1.476 -4.514 72 HB3 ALA 11 3HB ALA 11 -7.750 2.915 -5.533 73 H LYS 12 H LYS 12 -5.341 2.836 -7.429 74 HA LYS 12 HA LYS 12 -3.051 1.687 -6.012 75 HB2 LYS 12 1HB LYS 12 -3.345 3.524 -8.376 76 HB3 LYS 12 2HB LYS 12 -1.804 3.398 -7.512 77 HG2 LYS 12 1HG LYS 12 -1.298 1.443 -8.458 78 HG3 LYS 12 2HG LYS 12 -2.928 0.802 -8.186 79 HD2 LYS 12 1HD LYS 12 -2.327 2.804 -10.361 80 HD3 LYS 12 2HD LYS 12 -2.183 1.055 -10.607 81 HE2 LYS 12 1HE LYS 12 -4.413 0.755 -10.709 82 HE3 LYS 12 2HE LYS 12 -4.704 1.866 -9.363 83 HZ1 LYS 12 3HZ LYS 12 -5.486 2.455 -11.765 84 HZ2 LYS 12 1HZ LYS 12 -3.890 2.985 -11.950 85 HZ3 LYS 12 2HZ LYS 12 -4.871 3.658 -10.747 86 H CYS 13 H CYS 13 -1.510 3.113 -4.959 87 HA CYS 13 HA CYS 13 -2.867 5.371 -3.656 88 HB2 CYS 13 1HB CYS 13 -0.710 3.478 -2.790 89 HB3 CYS 13 2HB CYS 13 -0.879 5.054 -1.997 90 HA PRO 14 HA PRO 14 -0.115 8.339 -5.346 91 HB2 PRO 14 1HB PRO 14 0.232 10.062 -3.245 92 HB3 PRO 14 2HB PRO 14 -1.269 9.934 -4.161 93 HG2 PRO 14 1HG PRO 14 -0.521 8.666 -1.548 94 HG3 PRO 14 2HG PRO 14 -2.050 9.501 -2.013 95 HD2 PRO 14 1HD PRO 14 -1.824 6.798 -1.934 96 HD3 PRO 14 2HD PRO 14 -2.849 7.638 -3.110 97 H ASN 15 H ASN 15 1.950 9.695 -4.584 98 HA ASN 15 HA ASN 15 3.983 7.721 -4.078 99 HB2 ASN 15 1HB ASN 15 4.199 10.717 -4.490 100 HB3 ASN 15 2HB ASN 15 5.559 9.588 -4.453 101 HD21 ASN 15 1HD2 ASN 15 3.540 11.236 -6.441 102 HD22 ASN 15 2HD2 ASN 15 3.685 10.274 -7.867 103 H CYS 16 H CYS 16 5.838 8.387 -2.557 104 HA CYS 16 HA CYS 16 6.599 8.744 -0.443 105 HB2 CYS 16 1HB CYS 16 5.589 11.040 -0.958 106 HB3 CYS 16 2HB CYS 16 4.223 10.529 0.047 107 H LEU 17 H LEU 17 4.167 6.923 -1.185 108 HA LEU 17 HA LEU 17 3.631 6.138 1.595 109 HB2 LEU 17 1HB LEU 17 1.717 7.391 0.404 110 HB3 LEU 17 2HB LEU 17 1.543 5.903 -0.544 111 HG LEU 17 HG LEU 17 1.212 4.682 1.639 112 HD11 LEU 17 1HD1 LEU 17 0.771 5.851 3.618 113 HD12 LEU 17 2HD1 LEU 17 0.657 7.400 2.784 114 HD13 LEU 17 3HD1 LEU 17 2.224 6.612 2.967 115 HD21 LEU 17 3HD2 LEU 17 -1.115 5.287 1.798 116 HD22 LEU 17 1HD2 LEU 17 -0.622 5.320 0.106 117 HD23 LEU 17 2HD2 LEU 17 -0.807 6.829 1.000 118 H CYS 18 H CYS 18 2.972 3.878 1.827 119 HA CYS 18 HA CYS 18 4.018 2.189 -0.350 120 HB2 CYS 18 1HB CYS 18 4.212 1.685 2.625 121 HB3 CYS 18 2HB CYS 18 4.848 0.631 1.350 122 H CYS 19 H CYS 19 2.804 0.493 -0.989 123 HA CYS 19 HA CYS 19 0.196 0.167 0.315 124 HB2 CYS 19 1HB CYS 19 0.245 0.749 -2.092 125 HB3 CYS 19 2HB CYS 19 1.087 -0.774 -2.418 126 H GLY 20 H GLY 20 0.157 -1.412 1.779 127 HA2 GLY 20 2HA GLY 20 1.994 -3.569 1.845 128 HA3 GLY 20 3HA GLY 20 0.536 -3.429 2.813 129 H LYS 21 H LYS 21 1.879 -5.634 1.152 130 HA LYS 21 HA LYS 21 0.478 -6.382 -1.062 131 HB2 LYS 21 1HB LYS 21 2.355 -7.660 -0.120 132 HB3 LYS 21 2HB LYS 21 1.311 -8.204 1.204 133 HG2 LYS 21 1HG LYS 21 0.085 -9.623 -0.148 134 HG3 LYS 21 2HG LYS 21 0.525 -8.747 -1.625 135 HD2 LYS 21 1HD LYS 21 2.848 -9.548 -1.402 136 HD3 LYS 21 2HD LYS 21 2.368 -10.462 0.040 137 HE2 LYS 21 1HE LYS 21 1.392 -12.104 -1.158 138 HE3 LYS 21 2HE LYS 21 0.696 -10.961 -2.316 139 HZ1 LYS 21 3HZ LYS 21 3.205 -12.408 -2.434 140 HZ2 LYS 21 1HZ LYS 21 3.280 -10.797 -2.945 141 HZ3 LYS 21 2HZ LYS 21 2.203 -11.870 -3.687 142 H TYR 22 H TYR 22 -0.630 -6.400 2.248 143 HA TYR 22 HA TYR 22 -3.024 -7.902 1.646 144 HB2 TYR 22 1HB TYR 22 -2.118 -6.426 4.131 145 HB3 TYR 22 2HB TYR 22 -3.625 -7.340 4.021 146 HD1 TYR 22 2HD TYR 22 -3.391 -9.840 3.251 147 HD2 TYR 22 1HD TYR 22 -0.218 -7.532 4.899 148 HE1 TYR 22 2HE TYR 22 -2.216 -11.910 3.872 149 HE2 TYR 22 1HE TYR 22 0.966 -9.595 5.523 150 HH TYR 22 HH TYR 22 0.599 -11.889 5.895 151 H GLY 23 H GLY 23 -2.719 -5.587 0.047 152 HA2 GLY 23 2HA GLY 23 -3.817 -3.675 -0.617 153 HA3 GLY 23 3HA GLY 23 -5.232 -4.509 0.007 154 H PHE 24 H PHE 24 -2.426 -3.219 1.751 155 HA PHE 24 HA PHE 24 -4.217 -1.292 3.066 156 HB2 PHE 24 1HB PHE 24 -3.717 -3.375 4.456 157 HB3 PHE 24 2HB PHE 24 -2.053 -2.795 4.534 158 HD1 PHE 24 2HD PHE 24 -5.510 -1.533 5.142 159 HD2 PHE 24 1HD PHE 24 -1.420 -1.503 6.320 160 HE1 PHE 24 2HE PHE 24 -6.077 -0.100 7.060 161 HE2 PHE 24 1HE PHE 24 -1.981 -0.071 8.241 162 HZ PHE 24 HZ PHE 24 -4.311 0.633 8.612 163 H CYS 25 H CYS 25 -3.501 0.600 2.296 164 HA CYS 25 HA CYS 25 -0.664 1.060 1.882 165 HB2 CYS 25 1HB CYS 25 -3.177 2.576 1.263 166 HB3 CYS 25 2HB CYS 25 -1.608 3.396 1.202 167 H GLY 26 H GLY 26 0.636 1.938 3.347 168 HA2 GLY 26 2HA GLY 26 -0.432 3.881 5.252 169 HA3 GLY 26 3HA GLY 26 0.289 2.423 5.918 170 H SER 27 H SER 27 1.806 3.838 6.978 171 HA SER 27 HA SER 27 4.028 4.562 5.195 172 HB2 SER 27 1HB SER 27 2.674 6.584 5.930 173 HB3 SER 27 2HB SER 27 3.228 6.240 7.577 174 HG SER 27 HG SER 27 4.511 7.575 5.698 175 H GLY 28 H GLY 28 5.928 5.311 6.902 176 HA2 GLY 28 2HA GLY 28 7.402 4.624 8.535 177 HA3 GLY 28 3HA GLY 28 6.093 3.699 9.256 178 H ASP 29 H ASP 29 8.768 2.813 9.082 179 HA ASP 29 HA ASP 29 9.243 1.106 6.895 180 HB2 ASP 29 1HB ASP 29 10.308 1.291 9.696 181 HB3 ASP 29 2HB ASP 29 10.732 -0.100 8.687 182 HD2 ASP 29 HD ASP 29 12.170 2.408 6.384 183 H ALA 30 H ALA 30 7.084 0.853 9.515 184 HA ALA 30 HA ALA 30 6.956 -1.919 9.901 185 HB1 ALA 30 1HB ALA 30 5.446 -1.317 11.409 186 HB2 ALA 30 2HB ALA 30 5.559 0.341 10.815 187 HB3 ALA 30 3HB ALA 30 4.352 -0.755 10.144 188 H TYR 31 H TYR 31 5.585 0.145 7.429 189 HA TYR 31 HA TYR 31 4.419 -2.241 6.151 190 HB2 TYR 31 1HB TYR 31 3.504 0.642 5.972 191 HB3 TYR 31 2HB TYR 31 2.815 -0.696 5.050 192 HD1 TYR 31 1HD TYR 31 2.221 -2.819 6.687 193 HD2 TYR 31 2HD TYR 31 2.218 1.294 7.780 194 HE1 TYR 31 1HE TYR 31 0.653 -3.312 8.516 195 HE2 TYR 31 2HE TYR 31 0.652 0.811 9.613 196 HH TYR 31 HH TYR 31 -0.811 -2.352 9.996 197 H CYS 32 H CYS 32 6.649 0.324 5.907 198 HA CYS 32 HA CYS 32 6.833 0.197 3.006 199 HB2 CYS 32 1HB CYS 32 8.120 1.861 5.144 200 HB3 CYS 32 2HB CYS 32 8.815 1.814 3.515 201 H GLY 33 H GLY 33 8.371 -1.123 5.809 202 HA2 GLY 33 2HA GLY 33 10.903 -1.741 4.796 203 HA3 GLY 33 3HA GLY 33 10.072 -2.642 6.055 204 H ALA 34 H ALA 34 11.738 -3.895 4.235 205 HA ALA 34 HA ALA 34 10.185 -5.028 2.093 206 HB1 ALA 34 1HB ALA 34 12.122 -6.101 1.418 207 HB2 ALA 34 2HB ALA 34 12.742 -4.640 2.189 208 HB3 ALA 34 3HB ALA 34 12.774 -6.176 3.056 209 H GLY 35 H GLY 35 8.604 -6.427 2.532 210 HA2 GLY 35 2HA GLY 35 8.849 -8.974 3.376 211 HA3 GLY 35 3HA GLY 35 8.701 -8.102 4.894 212 H SER 36 H SER 36 6.939 -6.092 3.471 213 HA SER 36 HA SER 36 4.537 -7.714 3.055 214 HB2 SER 36 1HB SER 36 4.673 -7.000 5.475 215 HB3 SER 36 2HB SER 36 4.556 -5.324 4.908 216 HG SER 36 HG SER 36 2.488 -5.600 4.795 217 H CYS 37 H CYS 37 6.499 -5.697 1.671 218 HA CYS 37 HA CYS 37 4.601 -3.698 0.738 219 HB2 CYS 37 1HB CYS 37 7.049 -3.241 1.273 220 HB3 CYS 37 2HB CYS 37 7.427 -4.086 -0.238 221 H GLN 38 H GLN 38 3.636 -3.679 -1.220 222 HA GLN 38 HA GLN 38 4.381 -5.771 -3.148 223 HB2 GLN 38 1HB GLN 38 2.417 -6.591 -2.036 224 HB3 GLN 38 2HB GLN 38 1.599 -5.032 -2.231 225 HG2 GLN 38 1HG GLN 38 2.379 -5.940 -4.811 226 HG3 GLN 38 2HG GLN 38 1.577 -7.270 -3.966 227 HE21 GLN 38 1HE2 GLN 38 -0.462 -6.552 -2.760 228 HE22 GLN 38 2HE2 GLN 38 -1.536 -5.530 -3.646 229 H SER 39 H SER 39 2.511 -2.781 -2.680 230 HA SER 39 HA SER 39 3.344 -1.955 -5.382 231 HB2 SER 39 1HB SER 39 1.062 -2.338 -5.700 232 HB3 SER 39 2HB SER 39 0.648 -1.775 -4.070 233 HG SER 39 HG SER 39 0.366 -0.363 -6.138 234 H GLN 40 H GLN 40 3.472 0.373 -5.701 235 HA GLN 40 HA GLN 40 4.389 2.381 -5.134 236 HB2 GLN 40 1HB GLN 40 2.515 2.008 -2.786 237 HB3 GLN 40 2HB GLN 40 3.306 3.533 -3.214 238 HG2 GLN 40 1HG GLN 40 1.318 2.016 -4.902 239 HG3 GLN 40 2HG GLN 40 1.022 3.512 -4.005 240 HE21 GLN 40 1HE2 GLN 40 0.609 3.182 -6.769 241 HE22 GLN 40 2HE2 GLN 40 1.691 4.239 -7.604 242 H CYS 41 H CYS 41 6.056 0.310 -4.502 243 HA CYS 41 HA CYS 41 6.975 0.527 -1.782 244 HB2 CYS 41 1HB CYS 41 8.011 -0.888 -4.232 245 HB3 CYS 41 2HB CYS 41 8.901 -0.888 -2.700 246 H ARG 42 H ARG 42 7.115 2.978 -2.159 247 HA ARG 42 HA ARG 42 9.880 3.667 -2.301 248 HB2 ARG 42 1HB ARG 42 9.109 3.544 -4.739 249 HB3 ARG 42 2HB ARG 42 8.150 4.988 -4.383 250 HG2 ARG 42 1HG ARG 42 9.975 6.350 -4.205 251 HG3 ARG 42 2HG ARG 42 11.039 5.028 -3.700 252 HD2 ARG 42 1HD ARG 42 11.696 5.675 -5.909 253 HD3 ARG 42 2HD ARG 42 10.883 4.107 -6.016 254 HE ARG 42 HE ARG 42 9.103 6.312 -6.438 255 HH11 ARG 42 1HH1 ARG 42 11.446 4.227 -7.949 256 HH12 ARG 42 2HH1 ARG 42 10.799 4.439 -9.542 257 HH21 ARG 42 1HH2 ARG 42 8.243 6.599 -8.531 258 HH22 ARG 42 2HH2 ARG 42 8.978 5.789 -9.872 259 H GLY 43 H GLY 43 7.460 3.884 -0.576 260 HA2 GLY 43 2HA GLY 43 6.694 6.627 -0.457 261 HA3 GLY 43 3HA GLY 43 6.409 5.415 0.784 262 H CYS 44 H CYS 44 6.912 7.705 1.845 263 HA CYS 44 HA CYS 44 9.784 8.036 2.257 264 HB2 CYS 44 1HB CYS 44 7.559 9.674 3.467 265 HB3 CYS 44 2HB CYS 44 9.263 10.126 3.292 Start of MODEL 5 1 H1 ALA 1 H ALA 1 -5.867 5.977 8.032 2 HA ALA 1 HA ALA 1 -3.831 4.883 6.240 3 HB1 ALA 1 1HB ALA 1 -4.127 3.562 8.175 4 HB2 ALA 1 2HB ALA 1 -5.884 3.594 8.020 5 HB3 ALA 1 3HB ALA 1 -4.913 2.685 6.862 6 H GLN 2 H GLN 2 -4.351 3.747 4.346 7 HA GLN 2 HA GLN 2 -7.100 4.013 3.363 8 HB2 GLN 2 1HB GLN 2 -6.116 4.648 1.105 9 HB3 GLN 2 2HB GLN 2 -6.081 5.894 2.363 10 HG2 GLN 2 1HG GLN 2 -3.671 4.318 2.450 11 HG3 GLN 2 2HG GLN 2 -3.943 4.966 0.826 12 HE21 GLN 2 1HE2 GLN 2 -3.578 5.814 4.206 13 HE22 GLN 2 2HE2 GLN 2 -3.092 7.450 3.940 14 H ARG 3 H ARG 3 -7.738 2.462 1.853 15 HA ARG 3 HA ARG 3 -6.038 0.081 1.809 16 HB2 ARG 3 1HB ARG 3 -8.954 0.409 1.059 17 HB3 ARG 3 2HB ARG 3 -8.071 -1.121 1.149 18 HG2 ARG 3 1HG ARG 3 -7.641 -0.044 3.641 19 HG3 ARG 3 2HG ARG 3 -9.301 0.448 3.268 20 HD2 ARG 3 1HD ARG 3 -8.213 -2.374 3.161 21 HD3 ARG 3 2HD ARG 3 -9.268 -1.704 4.413 22 HE ARG 3 HE ARG 3 -10.374 -1.503 1.771 23 HH11 ARG 3 1HH1 ARG 3 -9.980 -3.559 4.553 24 HH12 ARG 3 2HH1 ARG 3 -11.382 -4.516 4.207 25 HH21 ARG 3 1HH2 ARG 3 -12.223 -2.756 1.306 26 HH22 ARG 3 2HH2 ARG 3 -12.657 -4.059 2.359 27 H CYS 4 H CYS 4 -5.437 -0.960 -0.071 28 HA CYS 4 HA CYS 4 -6.172 0.264 -2.625 29 HB2 CYS 4 1HB CYS 4 -3.726 0.073 -3.312 30 HB3 CYS 4 2HB CYS 4 -4.148 1.408 -2.228 31 H GLY 5 H GLY 5 -4.714 -1.128 -4.372 32 HA2 GLY 5 2HA GLY 5 -4.532 -3.155 -5.434 33 HA3 GLY 5 3HA GLY 5 -4.330 -3.865 -3.838 34 H ASP 6 H ASP 6 -5.545 -5.689 -4.358 35 HA ASP 6 HA ASP 6 -8.083 -5.695 -5.525 36 HB2 ASP 6 1HB ASP 6 -6.554 -7.681 -5.113 37 HB3 ASP 6 2HB ASP 6 -7.147 -7.673 -3.446 38 HD2 ASP 6 HD ASP 6 -10.152 -9.100 -4.336 39 H GLN 7 H GLN 7 -7.081 -4.771 -2.375 40 HA GLN 7 HA GLN 7 -9.651 -5.141 -1.126 41 HB2 GLN 7 1HB GLN 7 -7.148 -3.694 -0.233 42 HB3 GLN 7 2HB GLN 7 -8.601 -3.873 0.762 43 HG2 GLN 7 1HG GLN 7 -7.124 -6.238 -0.367 44 HG3 GLN 7 2HG GLN 7 -6.713 -5.503 1.189 45 HE21 GLN 7 1HE2 GLN 7 -7.638 -6.366 2.894 46 HE22 GLN 7 2HE2 GLN 7 -9.125 -7.245 2.915 47 H ALA 8 H ALA 8 -8.604 -3.033 -3.389 48 HA ALA 8 HA ALA 8 -10.607 -1.046 -2.605 49 HB1 ALA 8 1HB ALA 8 -9.182 0.813 -3.093 50 HB2 ALA 8 2HB ALA 8 -8.356 -0.220 -1.926 51 HB3 ALA 8 3HB ALA 8 -7.885 -0.257 -3.625 52 H ARG 9 H ARG 9 -10.712 -3.179 -4.518 53 HA ARG 9 HA ARG 9 -11.355 -3.593 -6.660 54 HB2 ARG 9 1HB ARG 9 -12.901 -1.664 -5.982 55 HB3 ARG 9 2HB ARG 9 -11.836 -0.635 -6.954 56 HG2 ARG 9 1HG ARG 9 -13.131 -1.129 -8.689 57 HG3 ARG 9 2HG ARG 9 -12.403 -2.743 -8.640 58 HD2 ARG 9 1HD ARG 9 -14.504 -3.492 -8.383 59 HD3 ARG 9 2HD ARG 9 -14.326 -2.939 -6.711 60 HE ARG 9 HE ARG 9 -15.185 -0.730 -8.069 61 HH11 ARG 9 1HH1 ARG 9 -16.360 -3.979 -7.646 62 HH12 ARG 9 2HH1 ARG 9 -18.027 -3.535 -7.797 63 HH21 ARG 9 1HH2 ARG 9 -17.377 -0.132 -8.270 64 HH22 ARG 9 2HH2 ARG 9 -18.605 -1.346 -8.153 65 H GLY 10 H GLY 10 -8.559 -2.913 -6.104 66 HA2 GLY 10 2HA GLY 10 -6.673 -2.906 -7.455 67 HA3 GLY 10 3HA GLY 10 -7.708 -2.604 -8.844 68 H ALA 11 H ALA 11 -7.904 -0.575 -6.029 69 HA ALA 11 HA ALA 11 -7.230 1.740 -7.592 70 HB1 ALA 11 1HB ALA 11 -7.799 3.017 -5.638 71 HB2 ALA 11 2HB ALA 11 -9.002 1.744 -5.856 72 HB3 ALA 11 3HB ALA 11 -7.748 1.571 -4.628 73 H LYS 12 H LYS 12 -5.423 2.998 -7.490 74 HA LYS 12 HA LYS 12 -3.117 1.825 -6.115 75 HB2 LYS 12 1HB LYS 12 -3.304 3.861 -8.346 76 HB3 LYS 12 2HB LYS 12 -1.787 3.334 -7.602 77 HG2 LYS 12 1HG LYS 12 -3.158 0.987 -8.346 78 HG3 LYS 12 2HG LYS 12 -3.279 2.113 -9.710 79 HD2 LYS 12 1HD LYS 12 -0.775 2.486 -9.454 80 HD3 LYS 12 2HD LYS 12 -0.787 1.086 -8.369 81 HE2 LYS 12 1HE LYS 12 -0.184 0.327 -10.572 82 HE3 LYS 12 2HE LYS 12 -1.812 -0.257 -10.192 83 HZ1 LYS 12 3HZ LYS 12 -1.777 2.301 -11.516 84 HZ2 LYS 12 1HZ LYS 12 -2.701 0.923 -11.848 85 HZ3 LYS 12 2HZ LYS 12 -1.125 1.049 -12.448 86 H CYS 13 H CYS 13 -1.582 3.239 -5.043 87 HA CYS 13 HA CYS 13 -2.940 5.485 -3.722 88 HB2 CYS 13 1HB CYS 13 -0.782 3.585 -2.871 89 HB3 CYS 13 2HB CYS 13 -0.953 5.152 -2.063 90 HA PRO 14 HA PRO 14 -0.186 8.468 -5.382 91 HB2 PRO 14 1HB PRO 14 0.157 10.174 -3.267 92 HB3 PRO 14 2HB PRO 14 -1.342 10.052 -4.185 93 HG2 PRO 14 1HG PRO 14 -0.598 8.762 -1.582 94 HG3 PRO 14 2HG PRO 14 -2.126 9.601 -2.043 95 HD2 PRO 14 1HD PRO 14 -1.899 6.897 -1.987 96 HD3 PRO 14 2HD PRO 14 -2.924 7.747 -3.156 97 H ASN 15 H ASN 15 1.879 9.817 -4.609 98 HA ASN 15 HA ASN 15 3.911 7.839 -4.114 99 HB2 ASN 15 1HB ASN 15 4.270 10.834 -4.368 100 HB3 ASN 15 2HB ASN 15 5.490 9.579 -4.620 101 HD21 ASN 15 1HD2 ASN 15 3.749 11.714 -6.231 102 HD22 ASN 15 2HD2 ASN 15 3.510 10.886 -7.729 103 H CYS 16 H CYS 16 5.764 8.498 -2.587 104 HA CYS 16 HA CYS 16 6.523 8.838 -0.469 105 HB2 CYS 16 1HB CYS 16 5.511 11.138 -0.969 106 HB3 CYS 16 2HB CYS 16 4.145 10.618 0.031 107 H LEU 17 H LEU 17 4.097 7.018 -1.227 108 HA LEU 17 HA LEU 17 3.554 6.214 1.547 109 HB2 LEU 17 1HB LEU 17 1.643 7.473 0.360 110 HB3 LEU 17 2HB LEU 17 1.470 5.992 -0.598 111 HG LEU 17 HG LEU 17 1.140 4.757 1.578 112 HD11 LEU 17 1HD1 LEU 17 2.090 6.341 3.112 113 HD12 LEU 17 2HD1 LEU 17 0.378 6.144 3.485 114 HD13 LEU 17 3HD1 LEU 17 0.932 7.577 2.619 115 HD21 LEU 17 3HD2 LEU 17 -1.187 5.329 1.719 116 HD22 LEU 17 1HD2 LEU 17 -0.687 5.419 0.030 117 HD23 LEU 17 2HD2 LEU 17 -0.894 6.898 0.970 118 H CYS 18 H CYS 18 2.900 3.951 1.762 119 HA CYS 18 HA CYS 18 3.953 2.280 -0.424 120 HB2 CYS 18 1HB CYS 18 4.137 1.759 2.549 121 HB3 CYS 18 2HB CYS 18 4.773 0.709 1.271 122 H CYS 19 H CYS 19 2.743 0.589 -1.082 123 HA CYS 19 HA CYS 19 0.131 0.250 0.211 124 HB2 CYS 19 1HB CYS 19 0.183 0.854 -2.188 125 HB3 CYS 19 2HB CYS 19 1.032 -0.663 -2.529 126 H GLY 20 H GLY 20 0.100 -1.338 1.667 127 HA2 GLY 20 2HA GLY 20 1.935 -3.496 1.714 128 HA3 GLY 20 3HA GLY 20 0.475 -3.365 2.682 129 H LYS 21 H LYS 21 1.822 -5.555 1.003 130 HA LYS 21 HA LYS 21 0.423 -6.283 -1.219 131 HB2 LYS 21 1HB LYS 21 2.321 -7.535 -0.150 132 HB3 LYS 21 2HB LYS 21 1.148 -8.208 0.994 133 HG2 LYS 21 1HG LYS 21 0.168 -8.605 -1.660 134 HG3 LYS 21 2HG LYS 21 1.846 -9.170 -1.563 135 HD2 LYS 21 1HD LYS 21 1.220 -10.451 0.501 136 HD3 LYS 21 2HD LYS 21 -0.466 -10.010 0.181 137 HE2 LYS 21 1HE LYS 21 -0.546 -11.257 -1.814 138 HE3 LYS 21 2HE LYS 21 1.217 -11.367 -1.900 139 HZ1 LYS 21 3HZ LYS 21 -0.524 -13.209 -0.792 140 HZ2 LYS 21 1HZ LYS 21 0.297 -12.514 0.514 141 HZ3 LYS 21 2HZ LYS 21 1.167 -13.238 -0.742 142 H TYR 22 H TYR 22 -0.686 -6.330 2.091 143 HA TYR 22 HA TYR 22 -3.078 -7.833 1.477 144 HB2 TYR 22 1HB TYR 22 -2.288 -6.322 3.982 145 HB3 TYR 22 2HB TYR 22 -3.673 -7.407 3.833 146 HD1 TYR 22 1HD TYR 22 -2.593 -9.686 2.368 147 HD2 TYR 22 2HD TYR 22 -0.819 -7.369 5.464 148 HE1 TYR 22 1HE TYR 22 -1.191 -11.608 2.994 149 HE2 TYR 22 2HE TYR 22 0.589 -9.283 6.098 150 HH TYR 22 HH TYR 22 0.310 -12.403 4.426 151 H GLY 23 H GLY 23 -2.774 -5.506 -0.106 152 HA2 GLY 23 2HA GLY 23 -3.877 -3.592 -0.759 153 HA3 GLY 23 3HA GLY 23 -5.291 -4.435 -0.143 154 H PHE 24 H PHE 24 -2.491 -3.150 1.615 155 HA PHE 24 HA PHE 24 -4.288 -1.235 2.939 156 HB2 PHE 24 1HB PHE 24 -3.764 -3.345 4.303 157 HB3 PHE 24 2HB PHE 24 -2.118 -2.716 4.418 158 HD1 PHE 24 2HD PHE 24 -5.643 -1.721 5.079 159 HD2 PHE 24 1HD PHE 24 -1.541 -1.273 6.125 160 HE1 PHE 24 2HE PHE 24 -6.289 -0.329 7.002 161 HE2 PHE 24 1HE PHE 24 -2.181 0.120 8.051 162 HZ PHE 24 HZ PHE 24 -4.557 0.594 8.490 163 H CYS 25 H CYS 25 -3.573 0.665 2.188 164 HA CYS 25 HA CYS 25 -0.735 1.130 1.784 165 HB2 CYS 25 1HB CYS 25 -3.249 2.648 1.172 166 HB3 CYS 25 2HB CYS 25 -1.680 3.471 1.120 167 H GLY 26 H GLY 26 0.560 1.998 3.260 168 HA2 GLY 26 2HA GLY 26 -0.514 3.925 5.177 169 HA3 GLY 26 3HA GLY 26 0.208 2.464 5.834 170 H SER 27 H SER 27 1.725 3.864 6.908 171 HA SER 27 HA SER 27 3.949 4.604 5.136 172 HB2 SER 27 1HB SER 27 2.591 6.622 5.883 173 HB3 SER 27 2HB SER 27 3.143 6.265 7.529 174 HG SER 27 HG SER 27 4.660 7.069 5.293 175 H GLY 28 H GLY 28 5.844 5.341 6.851 176 HA2 GLY 28 2HA GLY 28 7.312 4.646 8.488 177 HA3 GLY 28 3HA GLY 28 6.004 3.709 9.193 178 H ASP 29 H ASP 29 8.682 2.835 9.021 179 HA ASP 29 HA ASP 29 9.169 1.149 6.819 180 HB2 ASP 29 1HB ASP 29 10.369 1.687 9.416 181 HB3 ASP 29 2HB ASP 29 10.457 -0.029 8.995 182 HD2 ASP 29 HD ASP 29 12.496 2.532 6.754 183 H ALA 30 H ALA 30 7.009 0.866 9.435 184 HA ALA 30 HA ALA 30 6.892 -1.912 9.795 185 HB1 ALA 30 1HB ALA 30 4.294 -0.657 10.020 186 HB2 ALA 30 2HB ALA 30 5.306 -1.391 11.266 187 HB3 ALA 30 3HB ALA 30 5.552 0.294 10.809 188 H TYR 31 H TYR 31 5.517 0.172 7.342 189 HA TYR 31 HA TYR 31 4.352 -2.204 6.044 190 HB2 TYR 31 1HB TYR 31 3.435 0.680 5.892 191 HB3 TYR 31 2HB TYR 31 2.749 -0.647 4.954 192 HD1 TYR 31 1HD TYR 31 2.045 -2.760 6.478 193 HD2 TYR 31 2HD TYR 31 2.255 1.281 7.792 194 HE1 TYR 31 1HE TYR 31 0.473 -3.277 8.297 195 HE2 TYR 31 2HE TYR 31 0.684 0.776 9.616 196 HH TYR 31 HH TYR 31 -0.930 -2.327 9.844 197 H CYS 32 H CYS 32 6.580 0.364 5.821 198 HA CYS 32 HA CYS 32 6.765 0.260 2.919 199 HB2 CYS 32 1HB CYS 32 8.050 1.909 5.071 200 HB3 CYS 32 2HB CYS 32 8.747 1.874 3.442 201 H GLY 33 H GLY 33 8.304 -1.080 5.713 202 HA2 GLY 33 2HA GLY 33 10.837 -1.687 4.695 203 HA3 GLY 33 3HA GLY 33 10.007 -2.599 5.948 204 H ALA 34 H ALA 34 11.673 -3.840 4.124 205 HA ALA 34 HA ALA 34 10.123 -4.958 1.971 206 HB1 ALA 34 1HB ALA 34 12.091 -5.629 1.162 207 HB2 ALA 34 2HB ALA 34 12.815 -4.679 2.459 208 HB3 ALA 34 3HB ALA 34 12.545 -6.408 2.678 209 H GLY 35 H GLY 35 8.548 -6.368 2.384 210 HA2 GLY 35 2HA GLY 35 8.785 -8.917 3.216 211 HA3 GLY 35 3HA GLY 35 8.634 -8.054 4.740 212 H SER 36 H SER 36 6.876 -6.034 3.331 213 HA SER 36 HA SER 36 4.475 -7.652 2.892 214 HB2 SER 36 1HB SER 36 4.602 -6.962 5.319 215 HB3 SER 36 2HB SER 36 4.491 -5.281 4.771 216 HG SER 36 HG SER 36 2.467 -5.707 3.922 217 H CYS 37 H CYS 37 6.440 -5.623 1.532 218 HA CYS 37 HA CYS 37 4.547 -3.613 0.615 219 HB2 CYS 37 1HB CYS 37 6.995 -3.165 1.159 220 HB3 CYS 37 2HB CYS 37 7.375 -3.995 -0.358 221 H GLN 38 H GLN 38 3.579 -3.578 -1.340 222 HA GLN 38 HA GLN 38 4.324 -5.655 -3.285 223 HB2 GLN 38 1HB GLN 38 2.349 -6.468 -2.181 224 HB3 GLN 38 2HB GLN 38 1.543 -4.903 -2.381 225 HG2 GLN 38 1HG GLN 38 2.328 -5.800 -4.957 226 HG3 GLN 38 2HG GLN 38 1.533 -7.142 -4.123 227 HE21 GLN 38 1HE2 GLN 38 -0.516 -6.445 -2.918 228 HE22 GLN 38 2HE2 GLN 38 -1.592 -5.423 -3.801 229 H SER 39 H SER 39 2.455 -2.666 -2.809 230 HA SER 39 HA SER 39 3.309 -1.821 -5.498 231 HB2 SER 39 1HB SER 39 1.027 -2.191 -5.829 232 HB3 SER 39 2HB SER 39 0.608 -1.639 -4.197 233 HG SER 39 HG SER 39 1.364 -0.075 -6.429 234 H GLN 40 H GLN 40 3.476 0.500 -5.799 235 HA GLN 40 HA GLN 40 4.395 2.500 -5.212 236 HB2 GLN 40 1HB GLN 40 2.304 2.038 -3.106 237 HB3 GLN 40 2HB GLN 40 3.329 3.480 -3.048 238 HG2 GLN 40 1HG GLN 40 1.640 4.363 -4.251 239 HG3 GLN 40 2HG GLN 40 2.547 3.644 -5.588 240 HE21 GLN 40 1HE2 GLN 40 1.007 3.067 -6.979 241 HE22 GLN 40 2HE2 GLN 40 -0.319 2.019 -6.618 242 H CYS 41 H CYS 41 6.068 0.452 -4.598 243 HA CYS 41 HA CYS 41 6.951 0.629 -1.860 244 HB2 CYS 41 1HB CYS 41 8.007 -0.769 -4.311 245 HB3 CYS 41 2HB CYS 41 8.880 -0.785 -2.769 246 H ARG 42 H ARG 42 7.095 3.089 -2.237 247 HA ARG 42 HA ARG 42 9.865 3.770 -2.332 248 HB2 ARG 42 1HB ARG 42 9.138 3.652 -4.783 249 HB3 ARG 42 2HB ARG 42 8.170 5.094 -4.441 250 HG2 ARG 42 1HG ARG 42 9.936 6.448 -4.533 251 HG3 ARG 42 2HG ARG 42 10.921 5.357 -3.543 252 HD2 ARG 42 1HD ARG 42 11.948 4.476 -5.329 253 HD3 ARG 42 2HD ARG 42 10.419 4.290 -6.198 254 HE ARG 42 HE ARG 42 11.064 6.997 -6.226 255 HH11 ARG 42 1HH1 ARG 42 12.323 3.994 -7.457 256 HH12 ARG 42 2HH1 ARG 42 13.064 4.723 -8.843 257 HH21 ARG 42 1HH2 ARG 42 12.035 7.968 -8.047 258 HH22 ARG 42 2HH2 ARG 42 12.901 6.982 -9.178 259 H GLY 43 H GLY 43 7.417 3.991 -0.647 260 HA2 GLY 43 2HA GLY 43 6.658 6.738 -0.537 261 HA3 GLY 43 3HA GLY 43 6.346 5.525 0.696 262 H CYS 44 H CYS 44 6.826 7.764 1.818 263 HA CYS 44 HA CYS 44 9.695 8.103 2.265 264 HB2 CYS 44 1HB CYS 44 7.457 9.736 3.456 265 HB3 CYS 44 2HB CYS 44 9.164 10.187 3.299 Start of MODEL 6 1 H1 ALA 1 H ALA 1 -4.804 6.958 6.554 2 HA ALA 1 HA ALA 1 -3.768 4.523 6.395 3 HB1 ALA 1 1HB ALA 1 -5.985 3.270 7.455 4 HB2 ALA 1 2HB ALA 1 -4.386 3.357 8.194 5 HB3 ALA 1 3HB ALA 1 -5.625 4.534 8.632 6 H GLN 2 H GLN 2 -4.304 3.804 4.439 7 HA GLN 2 HA GLN 2 -7.060 4.139 3.494 8 HB2 GLN 2 1HB GLN 2 -6.070 4.770 1.226 9 HB3 GLN 2 2HB GLN 2 -6.036 6.007 2.492 10 HG2 GLN 2 1HG GLN 2 -3.639 4.336 2.444 11 HG3 GLN 2 2HG GLN 2 -3.913 5.242 0.949 12 HE21 GLN 2 1HE2 GLN 2 -4.102 7.538 1.073 13 HE22 GLN 2 2HE2 GLN 2 -3.345 8.406 2.362 14 H ARG 3 H ARG 3 -7.748 2.622 1.974 15 HA ARG 3 HA ARG 3 -6.099 0.206 1.879 16 HB2 ARG 3 1HB ARG 3 -9.016 0.607 1.173 17 HB3 ARG 3 2HB ARG 3 -8.164 -0.944 1.228 18 HG2 ARG 3 1HG ARG 3 -7.909 -0.843 3.582 19 HG3 ARG 3 2HG ARG 3 -8.431 0.850 3.623 20 HD2 ARG 3 1HD ARG 3 -10.423 -0.059 4.203 21 HD3 ARG 3 2HD ARG 3 -10.582 -0.259 2.453 22 HE ARG 3 HE ARG 3 -9.328 -2.538 3.288 23 HH11 ARG 3 1HH1 ARG 3 -12.293 -0.908 4.105 24 HH12 ARG 3 2HH1 ARG 3 -13.133 -2.365 4.521 25 HH21 ARG 3 1HH2 ARG 3 -10.422 -4.464 3.832 26 HH22 ARG 3 2HH2 ARG 3 -12.067 -4.388 4.366 27 H CYS 4 H CYS 4 -5.542 -0.821 -0.021 28 HA CYS 4 HA CYS 4 -6.282 0.449 -2.551 29 HB2 CYS 4 1HB CYS 4 -3.850 0.216 -3.269 30 HB3 CYS 4 2HB CYS 4 -4.232 1.548 -2.165 31 H GLY 5 H GLY 5 -4.877 -0.949 -4.333 32 HA2 GLY 5 2HA GLY 5 -4.745 -2.967 -5.421 33 HA3 GLY 5 3HA GLY 5 -4.542 -3.700 -3.838 34 H ASP 6 H ASP 6 -5.801 -5.493 -4.364 35 HA ASP 6 HA ASP 6 -8.350 -5.432 -5.504 36 HB2 ASP 6 1HB ASP 6 -6.718 -7.423 -4.918 37 HB3 ASP 6 2HB ASP 6 -7.686 -7.489 -3.438 38 HD2 ASP 6 HD ASP 6 -10.539 -8.016 -5.744 39 H GLN 7 H GLN 7 -7.296 -4.566 -2.356 40 HA GLN 7 HA GLN 7 -9.860 -4.898 -1.083 41 HB2 GLN 7 1HB GLN 7 -7.322 -3.510 -0.196 42 HB3 GLN 7 2HB GLN 7 -8.767 -3.683 0.811 43 HG2 GLN 7 1HG GLN 7 -7.040 -5.909 -0.268 44 HG3 GLN 7 2HG GLN 7 -7.160 -5.365 1.411 45 HE21 GLN 7 1HE2 GLN 7 -8.292 -7.533 -0.860 46 HE22 GLN 7 2HE2 GLN 7 -9.670 -8.122 -0.001 47 H ALA 8 H ALA 8 -8.792 -2.785 -3.332 48 HA ALA 8 HA ALA 8 -10.744 -0.764 -2.500 49 HB1 ALA 8 1HB ALA 8 -7.986 -0.063 -3.497 50 HB2 ALA 8 2HB ALA 8 -9.265 1.066 -3.048 51 HB3 ALA 8 3HB ALA 8 -8.516 0.045 -1.819 52 H ARG 9 H ARG 9 -10.914 -2.873 -4.439 53 HA ARG 9 HA ARG 9 -11.591 -3.246 -6.578 54 HB2 ARG 9 1HB ARG 9 -13.087 -1.292 -5.860 55 HB3 ARG 9 2HB ARG 9 -12.011 -0.275 -6.830 56 HG2 ARG 9 1HG ARG 9 -13.474 -0.702 -8.475 57 HG3 ARG 9 2HG ARG 9 -12.578 -2.224 -8.611 58 HD2 ARG 9 1HD ARG 9 -14.776 -2.142 -6.614 59 HD3 ARG 9 2HD ARG 9 -15.235 -2.120 -8.323 60 HE ARG 9 HE ARG 9 -13.337 -4.163 -7.847 61 HH11 ARG 9 1HH1 ARG 9 -16.683 -3.354 -7.325 62 HH12 ARG 9 2HH1 ARG 9 -17.213 -5.004 -7.299 63 HH21 ARG 9 1HH2 ARG 9 -14.022 -6.338 -7.813 64 HH22 ARG 9 2HH2 ARG 9 -15.698 -6.701 -7.575 65 H GLY 10 H GLY 10 -8.776 -2.635 -6.046 66 HA2 GLY 10 2HA GLY 10 -6.905 -2.652 -7.418 67 HA3 GLY 10 3HA GLY 10 -7.947 -2.310 -8.790 68 H ALA 11 H ALA 11 -8.071 -0.312 -5.951 69 HA ALA 11 HA ALA 11 -7.359 2.006 -7.494 70 HB1 ALA 11 1HB ALA 11 -7.885 3.273 -5.521 71 HB2 ALA 11 2HB ALA 11 -9.117 2.029 -5.744 72 HB3 ALA 11 3HB ALA 11 -7.857 1.815 -4.528 73 H LYS 12 H LYS 12 -5.518 3.209 -7.407 74 HA LYS 12 HA LYS 12 -3.231 1.974 -6.055 75 HB2 LYS 12 1HB LYS 12 -3.435 3.982 -8.304 76 HB3 LYS 12 2HB LYS 12 -1.901 3.543 -7.535 77 HG2 LYS 12 1HG LYS 12 -2.718 1.090 -8.122 78 HG3 LYS 12 2HG LYS 12 -3.624 1.970 -9.367 79 HD2 LYS 12 1HD LYS 12 -1.172 3.136 -9.593 80 HD3 LYS 12 2HD LYS 12 -0.734 1.484 -9.124 81 HE2 LYS 12 1HE LYS 12 -2.590 2.193 -11.409 82 HE3 LYS 12 2HE LYS 12 -0.871 1.807 -11.578 83 HZ1 LYS 12 3HZ LYS 12 -1.705 -0.248 -11.911 84 HZ2 LYS 12 1HZ LYS 12 -3.121 0.043 -11.032 85 HZ3 LYS 12 2HZ LYS 12 -1.679 -0.315 -10.222 86 H CYS 13 H CYS 13 -1.651 3.346 -4.990 87 HA CYS 13 HA CYS 13 -2.950 5.607 -3.630 88 HB2 CYS 13 1HB CYS 13 -0.822 3.653 -2.822 89 HB3 CYS 13 2HB CYS 13 -0.951 5.216 -1.999 90 HA PRO 14 HA PRO 14 -0.153 8.550 -5.292 91 HB2 PRO 14 1HB PRO 14 0.249 10.226 -3.162 92 HB3 PRO 14 2HB PRO 14 -1.262 10.145 -4.065 93 HG2 PRO 14 1HG PRO 14 -0.516 8.812 -1.483 94 HG3 PRO 14 2HG PRO 14 -2.031 9.687 -1.919 95 HD2 PRO 14 1HD PRO 14 -1.859 6.978 -1.893 96 HD3 PRO 14 2HD PRO 14 -2.879 7.861 -3.041 97 H ASN 15 H ASN 15 1.946 9.849 -4.527 98 HA ASN 15 HA ASN 15 3.943 7.826 -4.077 99 HB2 ASN 15 1HB ASN 15 4.072 10.798 -4.607 100 HB3 ASN 15 2HB ASN 15 5.515 9.831 -4.283 101 HD21 ASN 15 1HD2 ASN 15 5.764 7.865 -5.674 102 HD22 ASN 15 2HD2 ASN 15 5.365 8.032 -7.347 103 H CYS 16 H CYS 16 5.826 8.425 -2.563 104 HA CYS 16 HA CYS 16 6.615 8.725 -0.451 105 HB2 CYS 16 1HB CYS 16 5.648 11.049 -0.912 106 HB3 CYS 16 2HB CYS 16 4.281 10.548 0.097 107 H LEU 17 H LEU 17 4.142 6.967 -1.202 108 HA LEU 17 HA LEU 17 3.614 6.141 1.568 109 HB2 LEU 17 1HB LEU 17 1.715 7.452 0.418 110 HB3 LEU 17 2HB LEU 17 1.503 5.987 -0.556 111 HG LEU 17 HG LEU 17 1.168 4.732 1.608 112 HD11 LEU 17 1HD1 LEU 17 2.228 6.531 3.007 113 HD12 LEU 17 2HD1 LEU 17 0.684 5.921 3.601 114 HD13 LEU 17 3HD1 LEU 17 0.758 7.476 2.773 115 HD21 LEU 17 3HD2 LEU 17 -0.805 6.928 0.991 116 HD22 LEU 17 1HD2 LEU 17 -1.149 5.410 1.819 117 HD23 LEU 17 2HD2 LEU 17 -0.675 5.400 0.120 118 H CYS 18 H CYS 18 2.915 3.890 1.764 119 HA CYS 18 HA CYS 18 3.907 2.221 -0.454 120 HB2 CYS 18 1HB CYS 18 4.117 1.662 2.511 121 HB3 CYS 18 2HB CYS 18 4.714 0.614 1.214 122 H CYS 19 H CYS 19 2.654 0.565 -1.116 123 HA CYS 19 HA CYS 19 0.050 0.264 0.206 124 HB2 CYS 19 1HB CYS 19 0.086 0.897 -2.188 125 HB3 CYS 19 2HB CYS 19 0.898 -0.636 -2.555 126 H GLY 20 H GLY 20 0.004 -1.340 1.642 127 HA2 GLY 20 2HA GLY 20 1.794 -3.537 1.643 128 HA3 GLY 20 3HA GLY 20 0.349 -3.385 2.631 129 H LYS 21 H LYS 21 1.630 -5.583 0.909 130 HA LYS 21 HA LYS 21 0.188 -6.255 -1.303 131 HB2 LYS 21 1HB LYS 21 2.072 -7.557 -0.264 132 HB3 LYS 21 2HB LYS 21 0.893 -8.227 0.875 133 HG2 LYS 21 1HG LYS 21 -0.038 -9.604 -0.659 134 HG3 LYS 21 2HG LYS 21 0.234 -8.470 -1.994 135 HD2 LYS 21 1HD LYS 21 1.754 -10.094 -2.547 136 HD3 LYS 21 2HD LYS 21 2.765 -9.049 -1.533 137 HE2 LYS 21 1HE LYS 21 1.994 -10.551 0.426 138 HE3 LYS 21 2HE LYS 21 1.496 -11.678 -0.844 139 HZ1 LYS 21 3HZ LYS 21 3.957 -11.578 0.233 140 HZ2 LYS 21 1HZ LYS 21 4.172 -10.650 -1.167 141 HZ3 LYS 21 2HZ LYS 21 3.601 -12.237 -1.284 142 H TYR 22 H TYR 22 -0.881 -6.318 2.019 143 HA TYR 22 HA TYR 22 -3.311 -7.764 1.418 144 HB2 TYR 22 1HB TYR 22 -2.627 -6.246 3.946 145 HB3 TYR 22 2HB TYR 22 -3.835 -7.520 3.755 146 HD1 TYR 22 2HD TYR 22 -2.792 -9.798 2.729 147 HD2 TYR 22 1HD TYR 22 -0.661 -6.886 4.985 148 HE1 TYR 22 2HE TYR 22 -1.136 -11.504 3.356 149 HE2 TYR 22 1HE TYR 22 1.002 -8.584 5.617 150 HH TYR 22 HH TYR 22 0.721 -11.485 5.722 151 H GLY 23 H GLY 23 -2.977 -5.426 -0.142 152 HA2 GLY 23 2HA GLY 23 -4.047 -3.481 -0.759 153 HA3 GLY 23 3HA GLY 23 -5.472 -4.301 -0.136 154 H PHE 24 H PHE 24 -2.625 -3.097 1.603 155 HA PHE 24 HA PHE 24 -4.365 -1.159 2.970 156 HB2 PHE 24 1HB PHE 24 -3.952 -3.230 4.349 157 HB3 PHE 24 2HB PHE 24 -2.240 -2.802 4.356 158 HD1 PHE 24 1HD PHE 24 -1.488 -0.687 5.433 159 HD2 PHE 24 2HD PHE 24 -5.466 -2.149 5.817 160 HE1 PHE 24 1HE PHE 24 -1.830 0.770 7.387 161 HE2 PHE 24 2HE PHE 24 -5.816 -0.694 7.770 162 HZ PHE 24 HZ PHE 24 -3.997 0.768 8.557 163 H CYS 25 H CYS 25 -3.618 0.734 2.234 164 HA CYS 25 HA CYS 25 -0.777 1.144 1.799 165 HB2 CYS 25 1HB CYS 25 -3.264 2.721 1.237 166 HB3 CYS 25 2HB CYS 25 -1.679 3.511 1.175 167 H GLY 26 H GLY 26 0.554 1.967 3.269 168 HA2 GLY 26 2HA GLY 26 -0.456 3.893 5.222 169 HA3 GLY 26 3HA GLY 26 0.243 2.408 5.852 170 H SER 27 H SER 27 1.802 3.765 6.923 171 HA SER 27 HA SER 27 4.020 4.481 5.133 172 HB2 SER 27 1HB SER 27 2.712 6.516 5.920 173 HB3 SER 27 2HB SER 27 3.277 6.129 7.554 174 HG SER 27 HG SER 27 4.599 7.363 5.553 175 H GLY 28 H GLY 28 5.950 5.159 6.835 176 HA2 GLY 28 2HA GLY 28 7.422 4.414 8.445 177 HA3 GLY 28 3HA GLY 28 6.104 3.495 9.155 178 H ASP 29 H ASP 29 8.761 2.570 8.941 179 HA ASP 29 HA ASP 29 9.188 0.902 6.713 180 HB2 ASP 29 1HB ASP 29 10.961 -0.091 7.959 181 HB3 ASP 29 2HB ASP 29 10.913 1.617 8.417 182 HD2 ASP 29 HD ASP 29 10.566 -1.002 11.230 183 H ALA 30 H ALA 30 7.052 0.629 9.350 184 HA ALA 30 HA ALA 30 6.886 -2.149 9.677 185 HB1 ALA 30 1HB ALA 30 5.224 0.175 10.354 186 HB2 ALA 30 2HB ALA 30 4.347 -1.346 10.185 187 HB3 ALA 30 3HB ALA 30 5.682 -1.220 11.331 188 H TYR 31 H TYR 31 5.524 -0.006 7.269 189 HA TYR 31 HA TYR 31 4.288 -2.339 5.958 190 HB2 TYR 31 1HB TYR 31 3.437 0.567 5.852 191 HB3 TYR 31 2HB TYR 31 2.709 -0.733 4.907 192 HD1 TYR 31 1HD TYR 31 2.024 -2.862 6.456 193 HD2 TYR 31 2HD TYR 31 2.247 1.190 7.734 194 HE1 TYR 31 1HE TYR 31 0.463 -3.361 8.290 195 HE2 TYR 31 2HE TYR 31 0.689 0.702 9.574 196 HH TYR 31 HH TYR 31 -1.063 -2.247 9.763 197 H CYS 32 H CYS 32 6.571 0.184 5.736 198 HA CYS 32 HA CYS 32 6.717 0.106 2.831 199 HB2 CYS 32 1HB CYS 32 8.064 1.704 4.983 200 HB3 CYS 32 2HB CYS 32 8.740 1.672 3.347 201 H GLY 33 H GLY 33 8.261 -1.296 5.591 202 HA2 GLY 33 2HA GLY 33 10.769 -1.946 4.536 203 HA3 GLY 33 3HA GLY 33 9.934 -2.854 5.789 204 H ALA 34 H ALA 34 11.552 -4.108 3.931 205 HA ALA 34 HA ALA 34 9.952 -5.169 1.786 206 HB1 ALA 34 1HB ALA 34 12.204 -5.051 1.234 207 HB2 ALA 34 2HB ALA 34 12.723 -5.691 2.793 208 HB3 ALA 34 3HB ALA 34 11.977 -6.760 1.605 209 H GLY 35 H GLY 35 8.352 -6.549 2.207 210 HA2 GLY 35 2HA GLY 35 8.549 -9.113 3.007 211 HA3 GLY 35 3HA GLY 35 8.432 -8.264 4.541 212 H SER 36 H SER 36 6.699 -6.193 3.176 213 HA SER 36 HA SER 36 4.261 -7.757 2.748 214 HB2 SER 36 1HB SER 36 4.267 -7.208 5.137 215 HB3 SER 36 2HB SER 36 4.499 -5.494 4.746 216 HG SER 36 HG SER 36 2.212 -6.992 4.715 217 H CYS 37 H CYS 37 6.251 -5.752 1.388 218 HA CYS 37 HA CYS 37 4.388 -3.693 0.516 219 HB2 CYS 37 1HB CYS 37 6.849 -3.297 1.036 220 HB3 CYS 37 2HB CYS 37 7.198 -4.123 -0.492 221 H GLN 38 H GLN 38 3.401 -3.616 -1.428 222 HA GLN 38 HA GLN 38 4.079 -5.685 -3.405 223 HB2 GLN 38 1HB GLN 38 2.101 -6.468 -2.288 224 HB3 GLN 38 2HB GLN 38 1.325 -4.885 -2.459 225 HG2 GLN 38 1HG GLN 38 2.063 -5.769 -5.056 226 HG3 GLN 38 2HG GLN 38 1.243 -7.100 -4.227 227 HE21 GLN 38 1HE2 GLN 38 -0.774 -6.366 -2.993 228 HE22 GLN 38 2HE2 GLN 38 -1.835 -5.307 -3.852 229 H SER 39 H SER 39 2.275 -2.664 -2.876 230 HA SER 39 HA SER 39 3.119 -1.807 -5.565 231 HB2 SER 39 1HB SER 39 0.826 -2.125 -5.872 232 HB3 SER 39 2HB SER 39 0.438 -1.582 -4.231 233 HG SER 39 HG SER 39 1.049 -0.055 -6.505 234 H GLN 40 H GLN 40 3.342 0.508 -5.843 235 HA GLN 40 HA GLN 40 4.310 2.482 -5.244 236 HB2 GLN 40 1HB GLN 40 2.230 2.046 -3.122 237 HB3 GLN 40 2HB GLN 40 3.289 3.464 -3.060 238 HG2 GLN 40 1HG GLN 40 1.609 4.398 -4.237 239 HG3 GLN 40 2HG GLN 40 2.483 3.666 -5.591 240 HE21 GLN 40 1HE2 GLN 40 0.897 3.158 -6.963 241 HE22 GLN 40 2HE2 GLN 40 -0.443 2.133 -6.595 242 H CYS 41 H CYS 41 5.946 0.396 -4.673 243 HA CYS 41 HA CYS 41 6.860 0.524 -1.941 244 HB2 CYS 41 1HB CYS 41 7.862 -0.872 -4.416 245 HB3 CYS 41 2HB CYS 41 8.744 -0.927 -2.880 246 H ARG 42 H ARG 42 7.054 2.985 -2.302 247 HA ARG 42 HA ARG 42 9.839 3.603 -2.416 248 HB2 ARG 42 1HB ARG 42 9.111 3.519 -4.858 249 HB3 ARG 42 2HB ARG 42 8.146 4.961 -4.507 250 HG2 ARG 42 1HG ARG 42 10.011 6.300 -4.153 251 HG3 ARG 42 2HG ARG 42 11.070 4.906 -3.887 252 HD2 ARG 42 1HD ARG 42 11.033 4.320 -6.208 253 HD3 ARG 42 2HD ARG 42 9.757 5.504 -6.529 254 HE ARG 42 HE ARG 42 11.805 7.001 -5.541 255 HH11 ARG 42 1HH1 ARG 42 11.481 4.718 -8.149 256 HH12 ARG 42 2HH1 ARG 42 12.693 5.471 -9.133 257 HH21 ARG 42 1HH2 ARG 42 13.402 8.001 -6.826 258 HH22 ARG 42 2HH2 ARG 42 13.785 7.337 -8.378 259 H GLY 43 H GLY 43 7.411 3.867 -0.707 260 HA2 GLY 43 2HA GLY 43 6.721 6.632 -0.571 261 HA3 GLY 43 3HA GLY 43 6.383 5.416 0.652 262 H CYS 44 H CYS 44 6.922 7.614 1.809 263 HA CYS 44 HA CYS 44 9.802 7.888 2.235 264 HB2 CYS 44 1HB CYS 44 7.612 9.549 3.471 265 HB3 CYS 44 2HB CYS 44 9.325 9.967 3.302 Start of MODEL 7 1 H1 ALA 1 H ALA 1 -3.939 6.360 7.451 2 HA ALA 1 HA ALA 1 -4.174 3.941 6.546 3 HB1 ALA 1 1HB ALA 1 -5.379 5.212 8.636 4 HB2 ALA 1 2HB ALA 1 -6.767 4.622 7.720 5 HB3 ALA 1 3HB ALA 1 -5.530 3.492 8.272 6 H GLN 2 H GLN 2 -4.434 3.648 4.358 7 HA GLN 2 HA GLN 2 -7.191 3.866 3.385 8 HB2 GLN 2 1HB GLN 2 -6.215 4.515 1.122 9 HB3 GLN 2 2HB GLN 2 -6.220 5.764 2.376 10 HG2 GLN 2 1HG GLN 2 -3.769 4.238 2.460 11 HG3 GLN 2 2HG GLN 2 -4.055 4.914 0.849 12 HE21 GLN 2 1HE2 GLN 2 -3.013 5.540 3.997 13 HE22 GLN 2 2HE2 GLN 2 -2.837 7.253 3.864 14 H ARG 3 H ARG 3 -7.806 2.307 1.875 15 HA ARG 3 HA ARG 3 -6.066 -0.044 1.823 16 HB2 ARG 3 1HB ARG 3 -8.989 0.236 1.086 17 HB3 ARG 3 2HB ARG 3 -8.080 -1.281 1.167 18 HG2 ARG 3 1HG ARG 3 -7.622 -0.379 3.652 19 HG3 ARG 3 2HG ARG 3 -9.196 0.371 3.338 20 HD2 ARG 3 1HD ARG 3 -10.174 -1.568 3.836 21 HD3 ARG 3 2HD ARG 3 -9.410 -2.259 2.399 22 HE ARG 3 HE ARG 3 -7.516 -2.322 4.428 23 HH11 ARG 3 1HH1 ARG 3 -10.641 -3.701 3.753 24 HH12 ARG 3 2HH1 ARG 3 -10.349 -5.139 4.675 25 HH21 ARG 3 1HH2 ARG 3 -7.121 -4.210 5.644 26 HH22 ARG 3 2HH2 ARG 3 -8.348 -5.427 5.751 27 H CYS 4 H CYS 4 -5.452 -1.071 -0.061 28 HA CYS 4 HA CYS 4 -6.217 0.142 -2.611 29 HB2 CYS 4 1HB CYS 4 -3.771 -0.007 -3.306 30 HB3 CYS 4 2HB CYS 4 -4.213 1.321 -2.219 31 H GLY 5 H GLY 5 -4.742 -1.222 -4.364 32 HA2 GLY 5 2HA GLY 5 -4.525 -3.245 -5.428 33 HA3 GLY 5 3HA GLY 5 -4.305 -3.952 -3.834 34 H ASP 6 H ASP 6 -5.489 -5.798 -4.359 35 HA ASP 6 HA ASP 6 -8.031 -5.844 -5.515 36 HB2 ASP 6 1HB ASP 6 -6.412 -7.791 -5.048 37 HB3 ASP 6 2HB ASP 6 -7.136 -7.829 -3.435 38 HD2 ASP 6 HD ASP 6 -9.083 -9.485 -6.365 39 H GLN 7 H GLN 7 -7.032 -4.917 -2.367 40 HA GLN 7 HA GLN 7 -9.590 -5.338 -1.107 41 HB2 GLN 7 1HB GLN 7 -7.118 -3.838 -0.217 42 HB3 GLN 7 2HB GLN 7 -8.560 -4.071 0.786 43 HG2 GLN 7 1HG GLN 7 -6.645 -6.169 -0.218 44 HG3 GLN 7 2HG GLN 7 -6.979 -5.697 1.454 45 HE21 GLN 7 1HE2 GLN 7 -9.187 -6.092 2.244 46 HE22 GLN 7 2HE2 GLN 7 -10.016 -7.502 1.689 47 H ALA 8 H ALA 8 -8.591 -3.202 -3.367 48 HA ALA 8 HA ALA 8 -10.628 -1.256 -2.565 49 HB1 ALA 8 1HB ALA 8 -9.233 0.631 -3.073 50 HB2 ALA 8 2HB ALA 8 -8.408 -0.378 -1.884 51 HB3 ALA 8 3HB ALA 8 -7.913 -0.425 -3.576 52 H ARG 9 H ARG 9 -10.700 -3.382 -4.488 53 HA ARG 9 HA ARG 9 -11.341 -3.799 -6.631 54 HB2 ARG 9 1HB ARG 9 -12.927 -1.910 -5.938 55 HB3 ARG 9 2HB ARG 9 -11.886 -0.850 -6.900 56 HG2 ARG 9 1HG ARG 9 -12.921 -1.439 -8.766 57 HG3 ARG 9 2HG ARG 9 -12.560 -3.146 -8.456 58 HD2 ARG 9 1HD ARG 9 -14.863 -3.200 -8.495 59 HD3 ARG 9 2HD ARG 9 -14.551 -2.961 -6.770 60 HE ARG 9 HE ARG 9 -15.614 -0.954 -6.922 61 HH11 ARG 9 1HH1 ARG 9 -14.498 -1.851 -10.095 62 HH12 ARG 9 2HH1 ARG 9 -15.240 -0.496 -10.881 63 HH21 ARG 9 1HH2 ARG 9 -16.595 0.834 -7.945 64 HH22 ARG 9 2HH2 ARG 9 -16.431 1.030 -9.657 65 H GLY 10 H GLY 10 -8.558 -3.063 -6.081 66 HA2 GLY 10 2HA GLY 10 -6.677 -3.007 -7.438 67 HA3 GLY 10 3HA GLY 10 -7.722 -2.721 -8.822 68 H ALA 11 H ALA 11 -7.944 -0.713 -5.993 69 HA ALA 11 HA ALA 11 -7.329 1.624 -7.549 70 HB1 ALA 11 1HB ALA 11 -9.094 1.582 -5.807 71 HB2 ALA 11 2HB ALA 11 -7.832 1.430 -4.583 72 HB3 ALA 11 3HB ALA 11 -7.918 2.879 -5.585 73 H LYS 12 H LYS 12 -5.534 2.887 -7.487 74 HA LYS 12 HA LYS 12 -3.204 1.768 -6.110 75 HB2 LYS 12 1HB LYS 12 -3.528 3.685 -8.415 76 HB3 LYS 12 2HB LYS 12 -1.974 3.459 -7.598 77 HG2 LYS 12 1HG LYS 12 -2.045 1.057 -8.143 78 HG3 LYS 12 2HG LYS 12 -3.563 1.329 -9.016 79 HD2 LYS 12 1HD LYS 12 -1.167 2.980 -9.719 80 HD3 LYS 12 2HD LYS 12 -1.271 1.307 -10.294 81 HE2 LYS 12 1HE LYS 12 -3.385 1.756 -11.393 82 HE3 LYS 12 2HE LYS 12 -3.408 3.393 -10.721 83 HZ1 LYS 12 3HZ LYS 12 -1.096 2.609 -12.336 84 HZ2 LYS 12 1HZ LYS 12 -1.837 4.121 -12.176 85 HZ3 LYS 12 2HZ LYS 12 -2.550 2.929 -13.138 86 H CYS 13 H CYS 13 -1.692 3.205 -5.042 87 HA CYS 13 HA CYS 13 -3.086 5.426 -3.709 88 HB2 CYS 13 1HB CYS 13 -0.891 3.561 -2.872 89 HB3 CYS 13 2HB CYS 13 -1.086 5.124 -2.060 90 HA PRO 14 HA PRO 14 -0.392 8.461 -5.374 91 HB2 PRO 14 1HB PRO 14 -0.070 10.166 -3.254 92 HB3 PRO 14 2HB PRO 14 -1.571 10.021 -4.169 93 HG2 PRO 14 1HG PRO 14 -0.795 8.739 -1.571 94 HG3 PRO 14 2HG PRO 14 -2.339 9.551 -2.025 95 HD2 PRO 14 1HD PRO 14 -2.064 6.851 -1.975 96 HD3 PRO 14 2HD PRO 14 -3.107 7.685 -3.138 97 H ASN 15 H ASN 15 1.651 9.843 -4.607 98 HA ASN 15 HA ASN 15 3.721 7.902 -4.124 99 HB2 ASN 15 1HB ASN 15 3.880 10.905 -4.510 100 HB3 ASN 15 2HB ASN 15 5.261 9.802 -4.484 101 HD21 ASN 15 1HD2 ASN 15 4.852 7.831 -6.029 102 HD22 ASN 15 2HD2 ASN 15 4.378 8.276 -7.629 103 H CYS 16 H CYS 16 5.568 8.589 -2.603 104 HA CYS 16 HA CYS 16 6.329 8.939 -0.488 105 HB2 CYS 16 1HB CYS 16 5.275 11.220 -0.978 106 HB3 CYS 16 2HB CYS 16 3.922 10.676 0.026 107 H LEU 17 H LEU 17 3.932 7.079 -1.240 108 HA LEU 17 HA LEU 17 3.416 6.259 1.534 109 HB2 LEU 17 1HB LEU 17 1.476 7.486 0.359 110 HB3 LEU 17 2HB LEU 17 1.328 6.003 -0.602 111 HG LEU 17 HG LEU 17 1.030 4.759 1.576 112 HD11 LEU 17 1HD1 LEU 17 0.294 6.086 3.503 113 HD12 LEU 17 2HD1 LEU 17 0.705 7.564 2.633 114 HD13 LEU 17 3HD1 LEU 17 1.972 6.419 3.074 115 HD21 LEU 17 3HD2 LEU 17 -1.025 6.860 0.898 116 HD22 LEU 17 1HD2 LEU 17 -1.317 5.352 1.764 117 HD23 LEU 17 2HD2 LEU 17 -0.828 5.315 0.069 118 H CYS 18 H CYS 18 2.805 3.985 1.748 119 HA CYS 18 HA CYS 18 3.877 2.335 -0.446 120 HB2 CYS 18 1HB CYS 18 4.083 1.809 2.524 121 HB3 CYS 18 2HB CYS 18 4.736 0.777 1.240 122 H CYS 19 H CYS 19 2.695 0.624 -1.101 123 HA CYS 19 HA CYS 19 0.095 0.237 0.204 124 HB2 CYS 19 1HB CYS 19 0.125 0.843 -2.197 125 HB3 CYS 19 2HB CYS 19 1.001 -0.657 -2.541 126 H GLY 20 H GLY 20 0.097 -1.353 1.656 127 HA2 GLY 20 2HA GLY 20 1.971 -3.478 1.695 128 HA3 GLY 20 3HA GLY 20 0.512 -3.373 2.669 129 H LYS 21 H LYS 21 1.892 -5.538 0.983 130 HA LYS 21 HA LYS 21 0.498 -6.289 -1.234 131 HB2 LYS 21 1HB LYS 21 2.401 -7.543 -0.316 132 HB3 LYS 21 2HB LYS 21 1.378 -8.115 1.010 133 HG2 LYS 21 1HG LYS 21 0.201 -8.684 -1.582 134 HG3 LYS 21 2HG LYS 21 1.816 -9.390 -1.402 135 HD2 LYS 21 1HD LYS 21 1.177 -10.554 0.596 136 HD3 LYS 21 2HD LYS 21 -0.376 -9.702 0.645 137 HE2 LYS 21 1HE LYS 21 -1.276 -11.376 -0.522 138 HE3 LYS 21 2HE LYS 21 -0.258 -10.891 -1.886 139 HZ1 LYS 21 3HZ LYS 21 0.844 -12.632 0.218 140 HZ2 LYS 21 1HZ LYS 21 1.313 -12.485 -1.401 141 HZ3 LYS 21 2HZ LYS 21 -0.119 -13.292 -1.005 142 H TYR 22 H TYR 22 -0.599 -6.360 2.079 143 HA TYR 22 HA TYR 22 -2.964 -7.903 1.474 144 HB2 TYR 22 1HB TYR 22 -2.167 -6.390 3.975 145 HB3 TYR 22 2HB TYR 22 -3.562 -7.462 3.837 146 HD1 TYR 22 2HD TYR 22 -3.270 -9.894 3.612 147 HD2 TYR 22 1HD TYR 22 0.059 -7.309 4.193 148 HE1 TYR 22 2HE TYR 22 -1.884 -11.828 4.231 149 HE2 TYR 22 1HE TYR 22 1.456 -9.237 4.812 150 HH TYR 22 HH TYR 22 1.564 -11.549 4.680 151 H GLY 23 H GLY 23 -2.708 -5.570 -0.109 152 HA2 GLY 23 2HA GLY 23 -3.847 -3.675 -0.755 153 HA3 GLY 23 3HA GLY 23 -5.243 -4.542 -0.136 154 H PHE 24 H PHE 24 -2.460 -3.211 1.615 155 HA PHE 24 HA PHE 24 -4.286 -1.329 2.947 156 HB2 PHE 24 1HB PHE 24 -3.756 -3.407 4.324 157 HB3 PHE 24 2HB PHE 24 -2.094 -2.814 4.395 158 HD1 PHE 24 2HD PHE 24 -5.368 -1.055 4.703 159 HD2 PHE 24 1HD PHE 24 -1.650 -2.057 6.517 160 HE1 PHE 24 2HE PHE 24 -5.933 0.360 6.633 161 HE2 PHE 24 1HE PHE 24 -2.210 -0.643 8.452 162 HZ PHE 24 HZ PHE 24 -4.352 0.569 8.511 163 H CYS 25 H CYS 25 -3.608 0.583 2.196 164 HA CYS 25 HA CYS 25 -0.780 1.101 1.781 165 HB2 CYS 25 1HB CYS 25 -3.323 2.574 1.181 166 HB3 CYS 25 2HB CYS 25 -1.770 3.424 1.123 167 H GLY 26 H GLY 26 0.504 1.989 3.252 168 HA2 GLY 26 2HA GLY 26 -0.597 3.896 5.176 169 HA3 GLY 26 3HA GLY 26 0.153 2.446 5.828 170 H SER 27 H SER 27 1.649 3.871 6.897 171 HA SER 27 HA SER 27 3.854 4.655 5.118 172 HB2 SER 27 1HB SER 27 2.463 6.646 5.872 173 HB3 SER 27 2HB SER 27 3.027 6.298 7.516 174 HG SER 27 HG SER 27 4.257 7.820 5.950 175 H GLY 28 H GLY 28 5.742 5.423 6.827 176 HA2 GLY 28 2HA GLY 28 7.228 4.753 8.458 177 HA3 GLY 28 3HA GLY 28 5.938 3.792 9.168 178 H ASP 29 H ASP 29 8.633 2.968 8.983 179 HA ASP 29 HA ASP 29 9.141 1.293 6.777 180 HB2 ASP 29 1HB ASP 29 10.160 0.954 9.612 181 HB3 ASP 29 2HB ASP 29 10.894 0.309 8.136 182 HD2 ASP 29 HD ASP 29 11.918 3.610 7.212 183 H ALA 30 H ALA 30 6.997 0.967 9.401 184 HA ALA 30 HA ALA 30 6.933 -1.812 9.758 185 HB1 ALA 30 1HB ALA 30 5.830 -0.118 11.222 186 HB2 ALA 30 2HB ALA 30 4.578 0.053 9.990 187 HB3 ALA 30 3HB ALA 30 4.809 -1.495 10.804 188 H TYR 31 H TYR 31 5.509 0.250 7.315 189 HA TYR 31 HA TYR 31 4.381 -2.145 6.019 190 HB2 TYR 31 1HB TYR 31 3.411 0.722 5.878 191 HB3 TYR 31 2HB TYR 31 2.747 -0.615 4.936 192 HD1 TYR 31 1HD TYR 31 2.493 -2.799 6.788 193 HD2 TYR 31 2HD TYR 31 1.820 1.350 7.451 194 HE1 TYR 31 1HE TYR 31 0.938 -3.349 8.612 195 HE2 TYR 31 2HE TYR 31 0.264 0.811 9.277 196 HH TYR 31 HH TYR 31 -0.927 -2.337 9.809 197 H CYS 32 H CYS 32 6.561 0.463 5.789 198 HA CYS 32 HA CYS 32 6.736 0.365 2.886 199 HB2 CYS 32 1HB CYS 32 8.001 2.035 5.033 200 HB3 CYS 32 2HB CYS 32 8.689 2.015 3.402 201 H GLY 33 H GLY 33 8.313 -0.946 5.672 202 HA2 GLY 33 2HA GLY 33 10.851 -1.508 4.642 203 HA3 GLY 33 3HA GLY 33 10.045 -2.434 5.898 204 H ALA 34 H ALA 34 11.724 -3.646 4.068 205 HA ALA 34 HA ALA 34 10.184 -4.791 1.921 206 HB1 ALA 34 1HB ALA 34 12.416 -6.365 2.162 207 HB2 ALA 34 2HB ALA 34 12.284 -4.914 1.168 208 HB3 ALA 34 3HB ALA 34 12.968 -4.812 2.791 209 H GLY 35 H GLY 35 8.637 -6.231 2.341 210 HA2 GLY 35 2HA GLY 35 8.925 -8.774 3.173 211 HA3 GLY 35 3HA GLY 35 8.762 -7.914 4.697 212 H SER 36 H SER 36 6.963 -5.926 3.295 213 HA SER 36 HA SER 36 4.590 -7.588 2.861 214 HB2 SER 36 1HB SER 36 4.746 -6.868 5.296 215 HB3 SER 36 2HB SER 36 4.529 -5.205 4.720 216 HG SER 36 HG SER 36 2.555 -6.304 5.347 217 H CYS 37 H CYS 37 6.513 -5.523 1.497 218 HA CYS 37 HA CYS 37 4.580 -3.547 0.588 219 HB2 CYS 37 1HB CYS 37 7.022 -3.054 1.124 220 HB3 CYS 37 2HB CYS 37 7.411 -3.878 -0.395 221 H GLN 38 H GLN 38 3.605 -3.530 -1.364 222 HA GLN 38 HA GLN 38 4.380 -5.590 -3.313 223 HB2 GLN 38 1HB GLN 38 2.426 -6.442 -2.204 224 HB3 GLN 38 2HB GLN 38 1.590 -4.893 -2.396 225 HG2 GLN 38 1HG GLN 38 2.381 -5.770 -4.977 226 HG3 GLN 38 2HG GLN 38 1.612 -7.127 -4.143 227 HE21 GLN 38 1HE2 GLN 38 -0.443 -6.467 -2.931 228 HE22 GLN 38 2HE2 GLN 38 -1.541 -5.461 -3.807 229 H SER 39 H SER 39 2.454 -2.639 -2.828 230 HA SER 39 HA SER 39 3.281 -1.776 -5.520 231 HB2 SER 39 1HB SER 39 1.004 -2.187 -5.839 232 HB3 SER 39 2HB SER 39 0.585 -1.642 -4.205 233 HG SER 39 HG SER 39 0.381 -0.226 -6.340 234 H GLN 40 H GLN 40 3.405 0.547 -5.821 235 HA GLN 40 HA GLN 40 4.293 2.562 -5.238 236 HB2 GLN 40 1HB GLN 40 2.220 2.065 -3.123 237 HB3 GLN 40 2HB GLN 40 3.220 3.525 -3.070 238 HG2 GLN 40 1HG GLN 40 1.509 4.378 -4.266 239 HG3 GLN 40 2HG GLN 40 2.423 3.674 -5.606 240 HE21 GLN 40 1HE2 GLN 40 0.887 3.071 -6.990 241 HE22 GLN 40 2HE2 GLN 40 -0.418 2.000 -6.623 242 H CYS 41 H CYS 41 6.005 0.546 -4.633 243 HA CYS 41 HA CYS 41 6.897 0.740 -1.897 244 HB2 CYS 41 1HB CYS 41 7.964 -0.644 -4.352 245 HB3 CYS 41 2HB CYS 41 8.844 -0.644 -2.814 246 H ARG 42 H ARG 42 6.997 3.200 -2.280 247 HA ARG 42 HA ARG 42 9.755 3.928 -2.387 248 HB2 ARG 42 1HB ARG 42 9.032 3.793 -4.833 249 HB3 ARG 42 2HB ARG 42 8.026 5.210 -4.495 250 HG2 ARG 42 1HG ARG 42 9.792 6.629 -4.363 251 HG3 ARG 42 2HG ARG 42 10.872 5.384 -3.717 252 HD2 ARG 42 1HD ARG 42 9.940 5.605 -6.588 253 HD3 ARG 42 2HD ARG 42 11.538 6.047 -5.970 254 HE ARG 42 HE ARG 42 11.076 3.387 -5.280 255 HH11 ARG 42 1HH1 ARG 42 11.498 5.320 -8.145 256 HH12 ARG 42 2HH1 ARG 42 12.182 4.027 -9.074 257 HH21 ARG 42 1HH2 ARG 42 11.974 1.677 -6.494 258 HH22 ARG 42 2HH2 ARG 42 12.450 1.956 -8.135 259 H GLY 43 H GLY 43 7.309 4.111 -0.693 260 HA2 GLY 43 2HA GLY 43 6.510 6.848 -0.584 261 HA3 GLY 43 3HA GLY 43 6.214 5.630 0.648 262 H CYS 44 H CYS 44 6.661 7.861 1.784 263 HA CYS 44 HA CYS 44 9.526 8.253 2.222 264 HB2 CYS 44 1HB CYS 44 7.260 9.834 3.432 265 HB3 CYS 44 2HB CYS 44 8.958 10.319 3.274 Start of MODEL 8 1 H1 ALA 1 H ALA 1 -4.820 6.020 8.297 2 HA ALA 1 HA ALA 1 -3.895 5.026 6.232 3 HB1 ALA 1 1HB ALA 1 -5.451 2.734 6.873 4 HB2 ALA 1 2HB ALA 1 -3.783 3.097 7.319 5 HB3 ALA 1 3HB ALA 1 -5.106 3.610 8.365 6 H GLN 2 H GLN 2 -4.390 3.715 4.340 7 HA GLN 2 HA GLN 2 -7.144 3.970 3.364 8 HB2 GLN 2 1HB GLN 2 -6.149 4.598 1.099 9 HB3 GLN 2 2HB GLN 2 -6.154 5.850 2.349 10 HG2 GLN 2 1HG GLN 2 -3.716 4.287 2.425 11 HG3 GLN 2 2HG GLN 2 -3.989 5.013 0.837 12 HE21 GLN 2 1HE2 GLN 2 -3.505 5.652 4.227 13 HE22 GLN 2 2HE2 GLN 2 -3.095 7.322 4.058 14 H ARG 3 H ARG 3 -7.779 2.417 1.858 15 HA ARG 3 HA ARG 3 -6.070 0.042 1.810 16 HB2 ARG 3 1HB ARG 3 -8.991 0.360 1.071 17 HB3 ARG 3 2HB ARG 3 -8.101 -1.168 1.156 18 HG2 ARG 3 1HG ARG 3 -7.636 -0.244 3.640 19 HG3 ARG 3 2HG ARG 3 -9.215 0.493 3.317 20 HD2 ARG 3 1HD ARG 3 -10.207 -1.447 3.774 21 HD3 ARG 3 2HD ARG 3 -9.356 -2.172 2.402 22 HE ARG 3 HE ARG 3 -7.548 -2.164 4.481 23 HH11 ARG 3 1HH1 ARG 3 -10.699 -3.510 3.866 24 HH12 ARG 3 2HH1 ARG 3 -10.455 -4.885 4.891 25 HH21 ARG 3 1HH2 ARG 3 -7.215 -3.970 5.833 26 HH22 ARG 3 2HH2 ARG 3 -8.473 -5.145 6.010 27 H CYS 4 H CYS 4 -5.471 -0.996 -0.072 28 HA CYS 4 HA CYS 4 -6.219 0.223 -2.624 29 HB2 CYS 4 1HB CYS 4 -3.772 0.038 -3.317 30 HB3 CYS 4 2HB CYS 4 -4.198 1.375 -2.234 31 H GLY 5 H GLY 5 -4.761 -1.165 -4.374 32 HA2 GLY 5 2HA GLY 5 -4.575 -3.192 -5.436 33 HA3 GLY 5 3HA GLY 5 -4.364 -3.900 -3.841 34 H ASP 6 H ASP 6 -5.574 -5.730 -4.359 35 HA ASP 6 HA ASP 6 -8.117 -5.743 -5.515 36 HB2 ASP 6 1HB ASP 6 -6.409 -7.678 -4.826 37 HB3 ASP 6 2HB ASP 6 -7.490 -7.777 -3.431 38 HD2 ASP 6 HD ASP 6 -8.993 -8.751 -6.978 39 H GLN 7 H GLN 7 -7.103 -4.819 -2.370 40 HA GLN 7 HA GLN 7 -9.666 -5.204 -1.109 41 HB2 GLN 7 1HB GLN 7 -7.170 -3.740 -0.221 42 HB3 GLN 7 2HB GLN 7 -8.617 -3.944 0.781 43 HG2 GLN 7 1HG GLN 7 -7.357 -6.379 -0.382 44 HG3 GLN 7 2HG GLN 7 -6.556 -5.572 0.973 45 HE21 GLN 7 1HE2 GLN 7 -7.167 -7.899 1.699 46 HE22 GLN 7 2HE2 GLN 7 -8.637 -8.014 2.598 47 H ALA 8 H ALA 8 -8.639 -3.087 -3.373 48 HA ALA 8 HA ALA 8 -10.648 -1.111 -2.575 49 HB1 ALA 8 1HB ALA 8 -9.221 0.754 -3.108 50 HB2 ALA 8 2HB ALA 8 -8.432 -0.249 -1.890 51 HB3 ALA 8 3HB ALA 8 -7.912 -0.332 -3.573 52 H ARG 9 H ARG 9 -10.751 -3.241 -4.493 53 HA ARG 9 HA ARG 9 -11.397 -3.653 -6.636 54 HB2 ARG 9 1HB ARG 9 -12.948 -1.728 -5.939 55 HB3 ARG 9 2HB ARG 9 -11.899 -0.700 -6.928 56 HG2 ARG 9 1HG ARG 9 -12.480 -1.801 -8.918 57 HG3 ARG 9 2HG ARG 9 -13.185 -3.169 -8.041 58 HD2 ARG 9 1HD ARG 9 -15.160 -2.116 -7.691 59 HD3 ARG 9 2HD ARG 9 -14.381 -0.545 -7.450 60 HE ARG 9 HE ARG 9 -14.074 -0.972 -10.101 61 HH11 ARG 9 1HH1 ARG 9 -16.822 -1.078 -7.967 62 HH12 ARG 9 2HH1 ARG 9 -17.953 -0.598 -9.189 63 HH21 ARG 9 1HH2 ARG 9 -15.554 -0.339 -11.717 64 HH22 ARG 9 2HH2 ARG 9 -17.231 -0.179 -11.322 65 H GLY 10 H GLY 10 -8.604 -2.953 -6.087 66 HA2 GLY 10 2HA GLY 10 -6.723 -2.928 -7.444 67 HA3 GLY 10 3HA GLY 10 -7.764 -2.632 -8.828 68 H ALA 11 H ALA 11 -7.957 -0.613 -6.005 69 HA ALA 11 HA ALA 11 -7.311 1.712 -7.566 70 HB1 ALA 11 1HB ALA 11 -9.073 1.699 -5.821 71 HB2 ALA 11 2HB ALA 11 -7.812 1.530 -4.599 72 HB3 ALA 11 3HB ALA 11 -7.879 2.978 -5.602 73 H LYS 12 H LYS 12 -5.504 2.963 -7.496 74 HA LYS 12 HA LYS 12 -3.185 1.809 -6.129 75 HB2 LYS 12 1HB LYS 12 -3.473 3.758 -8.418 76 HB3 LYS 12 2HB LYS 12 -1.922 3.455 -7.618 77 HG2 LYS 12 1HG LYS 12 -1.697 1.364 -8.498 78 HG3 LYS 12 2HG LYS 12 -3.449 1.108 -8.599 79 HD2 LYS 12 1HD LYS 12 -2.457 3.286 -10.305 80 HD3 LYS 12 2HD LYS 12 -1.822 1.684 -10.718 81 HE2 LYS 12 1HE LYS 12 -4.699 1.677 -10.161 82 HE3 LYS 12 2HE LYS 12 -4.240 2.708 -11.525 83 HZ1 LYS 12 3HZ LYS 12 -4.569 -0.011 -11.578 84 HZ2 LYS 12 1HZ LYS 12 -2.892 0.202 -11.620 85 HZ3 LYS 12 2HZ LYS 12 -3.866 0.940 -12.788 86 H CYS 13 H CYS 13 -1.655 3.226 -5.060 87 HA CYS 13 HA CYS 13 -3.016 5.464 -3.726 88 HB2 CYS 13 1HB CYS 13 -0.846 3.569 -2.890 89 HB3 CYS 13 2HB CYS 13 -1.021 5.134 -2.078 90 HA PRO 14 HA PRO 14 -0.281 8.462 -5.391 91 HB2 PRO 14 1HB PRO 14 0.063 10.163 -3.273 92 HB3 PRO 14 2HB PRO 14 -1.440 10.038 -4.186 93 HG2 PRO 14 1HG PRO 14 -0.679 8.745 -1.589 94 HG3 PRO 14 2HG PRO 14 -2.213 9.579 -2.041 95 HD2 PRO 14 1HD PRO 14 -1.972 6.874 -1.993 96 HD3 PRO 14 2HD PRO 14 -3.007 7.724 -3.155 97 H ASN 15 H ASN 15 1.779 9.817 -4.626 98 HA ASN 15 HA ASN 15 3.823 7.847 -4.144 99 HB2 ASN 15 1HB ASN 15 3.932 10.832 -4.637 100 HB3 ASN 15 2HB ASN 15 5.367 9.827 -4.409 101 HD21 ASN 15 1HD2 ASN 15 5.874 8.236 -5.959 102 HD22 ASN 15 2HD2 ASN 15 5.266 8.339 -7.573 103 H CYS 16 H CYS 16 5.680 8.509 -2.623 104 HA CYS 16 HA CYS 16 6.447 8.847 -0.509 105 HB2 CYS 16 1HB CYS 16 5.429 11.144 -0.999 106 HB3 CYS 16 2HB CYS 16 4.065 10.620 0.005 107 H LEU 17 H LEU 17 4.024 7.022 -1.258 108 HA LEU 17 HA LEU 17 3.496 6.212 1.516 109 HB2 LEU 17 1HB LEU 17 1.574 7.464 0.338 110 HB3 LEU 17 2HB LEU 17 1.405 5.984 -0.620 111 HG LEU 17 HG LEU 17 1.090 4.746 1.559 112 HD11 LEU 17 1HD1 LEU 17 0.645 7.514 2.659 113 HD12 LEU 17 2HD1 LEU 17 2.079 6.538 2.973 114 HD13 LEU 17 3HD1 LEU 17 0.498 5.982 3.519 115 HD21 LEU 17 3HD2 LEU 17 -1.255 5.423 1.769 116 HD22 LEU 17 1HD2 LEU 17 -0.769 5.277 0.081 117 HD23 LEU 17 2HD2 LEU 17 -0.921 6.871 0.820 118 H CYS 18 H CYS 18 2.854 3.947 1.734 119 HA CYS 18 HA CYS 18 3.904 2.280 -0.460 120 HB2 CYS 18 1HB CYS 18 4.101 1.753 2.511 121 HB3 CYS 18 2HB CYS 18 4.741 0.714 1.226 122 H CYS 19 H CYS 19 2.698 0.584 -1.112 123 HA CYS 19 HA CYS 19 0.091 0.234 0.192 124 HB2 CYS 19 1HB CYS 19 0.132 0.837 -2.210 125 HB3 CYS 19 2HB CYS 19 0.987 -0.676 -2.550 126 H GLY 20 H GLY 20 0.071 -1.353 1.647 127 HA2 GLY 20 2HA GLY 20 1.916 -3.503 1.692 128 HA3 GLY 20 3HA GLY 20 0.457 -3.377 2.664 129 H LYS 21 H LYS 21 1.809 -5.562 0.982 130 HA LYS 21 HA LYS 21 0.407 -6.298 -1.235 131 HB2 LYS 21 1HB LYS 21 2.288 -7.583 -0.335 132 HB3 LYS 21 2HB LYS 21 1.278 -8.119 1.017 133 HG2 LYS 21 1HG LYS 21 -0.251 -9.196 -0.659 134 HG3 LYS 21 2HG LYS 21 0.969 -8.825 -1.889 135 HD2 LYS 21 1HD LYS 21 1.576 -10.972 -1.318 136 HD3 LYS 21 2HD LYS 21 2.592 -10.025 -0.215 137 HE2 LYS 21 1HE LYS 21 1.073 -10.378 1.613 138 HE3 LYS 21 2HE LYS 21 -0.115 -11.120 0.532 139 HZ1 LYS 21 3HZ LYS 21 1.253 -13.001 0.230 140 HZ2 LYS 21 1HZ LYS 21 1.249 -12.698 1.895 141 HZ3 LYS 21 2HZ LYS 21 2.587 -12.259 0.959 142 H TYR 22 H TYR 22 -0.693 -6.348 2.077 143 HA TYR 22 HA TYR 22 -3.079 -7.860 1.472 144 HB2 TYR 22 1HB TYR 22 -2.048 -6.474 3.946 145 HB3 TYR 22 2HB TYR 22 -3.669 -7.168 3.875 146 HD1 TYR 22 2HD TYR 22 -3.975 -9.615 3.573 147 HD2 TYR 22 1HD TYR 22 -0.132 -7.896 4.187 148 HE1 TYR 22 2HE TYR 22 -3.085 -11.831 4.162 149 HE2 TYR 22 1HE TYR 22 0.770 -10.106 4.776 150 HH TYR 22 HH TYR 22 0.264 -12.239 5.236 151 H GLY 23 H GLY 23 -2.790 -5.533 -0.113 152 HA2 GLY 23 2HA GLY 23 -3.903 -3.624 -0.762 153 HA3 GLY 23 3HA GLY 23 -5.312 -4.471 -0.143 154 H PHE 24 H PHE 24 -2.510 -3.174 1.606 155 HA PHE 24 HA PHE 24 -4.311 -1.266 2.936 156 HB2 PHE 24 1HB PHE 24 -3.797 -3.357 4.308 157 HB3 PHE 24 2HB PHE 24 -2.137 -2.764 4.395 158 HD1 PHE 24 2HD PHE 24 -1.599 -0.691 5.591 159 HD2 PHE 24 1HD PHE 24 -5.529 -2.327 5.604 160 HE1 PHE 24 2HE PHE 24 -2.178 0.723 7.521 161 HE2 PHE 24 1HE PHE 24 -6.114 -0.915 7.533 162 HZ PHE 24 HZ PHE 24 -4.437 0.611 8.494 163 H CYS 25 H CYS 25 -3.606 0.636 2.181 164 HA CYS 25 HA CYS 25 -0.772 1.113 1.767 165 HB2 CYS 25 1HB CYS 25 -3.293 2.621 1.164 166 HB3 CYS 25 2HB CYS 25 -1.728 3.450 1.106 167 H GLY 26 H GLY 26 0.524 1.987 3.239 168 HA2 GLY 26 2HA GLY 26 -0.551 3.911 5.159 169 HA3 GLY 26 3HA GLY 26 0.178 2.452 5.813 170 H SER 27 H SER 27 1.694 3.858 6.882 171 HA SER 27 HA SER 27 3.909 4.608 5.103 172 HB2 SER 27 1HB SER 27 2.545 6.619 5.854 173 HB3 SER 27 2HB SER 27 3.105 6.266 7.497 174 HG SER 27 HG SER 27 4.448 7.791 6.425 175 H GLY 28 H GLY 28 5.808 5.352 6.810 176 HA2 GLY 28 2HA GLY 28 7.284 4.663 8.443 177 HA3 GLY 28 3HA GLY 28 5.981 3.722 9.153 178 H ASP 29 H ASP 29 8.664 2.859 8.971 179 HA ASP 29 HA ASP 29 9.149 1.174 6.768 180 HB2 ASP 29 1HB ASP 29 10.365 1.733 9.347 181 HB3 ASP 29 2HB ASP 29 10.441 0.009 8.957 182 HD2 ASP 29 HD ASP 29 13.161 0.675 7.004 183 H ALA 30 H ALA 30 6.998 0.883 9.391 184 HA ALA 30 HA ALA 30 6.895 -1.895 9.753 185 HB1 ALA 30 1HB ALA 30 5.148 0.394 10.360 186 HB2 ALA 30 2HB ALA 30 4.340 -1.170 10.241 187 HB3 ALA 30 3HB ALA 30 5.666 -0.946 11.384 188 H TYR 31 H TYR 31 5.502 0.182 7.305 189 HA TYR 31 HA TYR 31 4.342 -2.199 6.011 190 HB2 TYR 31 1HB TYR 31 3.412 0.680 5.865 191 HB3 TYR 31 2HB TYR 31 2.730 -0.649 4.925 192 HD1 TYR 31 1HD TYR 31 3.118 0.674 8.353 193 HD2 TYR 31 2HD TYR 31 1.159 -2.168 5.866 194 HE1 TYR 31 1HE TYR 31 1.556 0.158 10.182 195 HE2 TYR 31 2HE TYR 31 -0.408 -2.691 7.688 196 HH TYR 31 HH TYR 31 -0.812 -0.780 10.371 197 H CYS 32 H CYS 32 6.558 0.379 5.780 198 HA CYS 32 HA CYS 32 6.733 0.275 2.877 199 HB2 CYS 32 1HB CYS 32 8.018 1.931 5.023 200 HB3 CYS 32 2HB CYS 32 8.708 1.900 3.393 201 H GLY 33 H GLY 33 8.289 -1.055 5.665 202 HA2 GLY 33 2HA GLY 33 10.821 -1.652 4.639 203 HA3 GLY 33 3HA GLY 33 10.001 -2.566 5.896 204 H ALA 34 H ALA 34 11.666 -3.802 4.066 205 HA ALA 34 HA ALA 34 10.112 -4.928 1.920 206 HB1 ALA 34 1HB ALA 34 12.090 -5.530 1.097 207 HB2 ALA 34 2HB ALA 34 12.819 -4.665 2.450 208 HB3 ALA 34 3HB ALA 34 12.518 -6.398 2.572 209 H GLY 35 H GLY 35 8.544 -6.344 2.341 210 HA2 GLY 35 2HA GLY 35 8.796 -8.891 3.174 211 HA3 GLY 35 3HA GLY 35 8.648 -8.029 4.697 212 H SER 36 H SER 36 6.876 -6.016 3.293 213 HA SER 36 HA SER 36 4.479 -7.644 2.866 214 HB2 SER 36 1HB SER 36 4.642 -6.926 5.299 215 HB3 SER 36 2HB SER 36 4.461 -5.260 4.723 216 HG SER 36 HG SER 36 2.593 -7.321 4.812 217 H CYS 37 H CYS 37 6.430 -5.609 1.496 218 HA CYS 37 HA CYS 37 4.524 -3.609 0.584 219 HB2 CYS 37 1HB CYS 37 6.971 -3.146 1.119 220 HB3 CYS 37 2HB CYS 37 7.351 -3.979 -0.397 221 H GLN 38 H GLN 38 3.552 -3.579 -1.369 222 HA GLN 38 HA GLN 38 4.299 -5.655 -3.314 223 HB2 GLN 38 1HB GLN 38 2.334 -6.477 -2.203 224 HB3 GLN 38 2HB GLN 38 1.517 -4.918 -2.399 225 HG2 GLN 38 1HG GLN 38 2.297 -5.809 -4.979 226 HG3 GLN 38 2HG GLN 38 1.513 -7.156 -4.142 227 HE21 GLN 38 1HE2 GLN 38 -0.535 -6.473 -2.931 228 HE22 GLN 38 2HE2 GLN 38 -1.622 -5.456 -3.808 229 H SER 39 H SER 39 2.414 -2.675 -2.833 230 HA SER 39 HA SER 39 3.254 -1.827 -5.528 231 HB2 SER 39 1HB SER 39 0.973 -2.210 -5.847 232 HB3 SER 39 2HB SER 39 0.558 -1.658 -4.215 233 HG SER 39 HG SER 39 1.106 -0.155 -6.513 234 H GLN 40 H GLN 40 3.404 0.495 -5.831 235 HA GLN 40 HA GLN 40 4.318 2.499 -5.250 236 HB2 GLN 40 1HB GLN 40 2.237 2.028 -3.134 237 HB3 GLN 40 2HB GLN 40 3.257 3.476 -3.081 238 HG2 GLN 40 1HG GLN 40 1.553 4.348 -4.276 239 HG3 GLN 40 2HG GLN 40 2.462 3.636 -5.617 240 HE21 GLN 40 1HE2 GLN 40 0.927 3.042 -7.004 241 HE22 GLN 40 2HE2 GLN 40 -0.392 1.987 -6.639 242 H CYS 41 H CYS 41 5.999 0.455 -4.640 243 HA CYS 41 HA CYS 41 6.897 0.642 -1.907 244 HB2 CYS 41 1HB CYS 41 7.945 -0.754 -4.361 245 HB3 CYS 41 2HB CYS 41 8.829 -0.763 -2.826 246 H ARG 42 H ARG 42 7.028 3.101 -2.284 247 HA ARG 42 HA ARG 42 9.794 3.794 -2.395 248 HB2 ARG 42 1HB ARG 42 9.045 3.673 -4.842 249 HB3 ARG 42 2HB ARG 42 8.084 5.116 -4.491 250 HG2 ARG 42 1HG ARG 42 9.902 6.480 -4.320 251 HG3 ARG 42 2HG ARG 42 10.959 5.171 -3.766 252 HD2 ARG 42 1HD ARG 42 11.136 4.264 -5.981 253 HD3 ARG 42 2HD ARG 42 9.889 5.370 -6.574 254 HE ARG 42 HE ARG 42 11.860 6.999 -5.590 255 HH11 ARG 42 1HH1 ARG 42 11.679 4.468 -7.973 256 HH12 ARG 42 2HH1 ARG 42 12.947 5.123 -8.955 257 HH21 ARG 42 1HH2 ARG 42 13.530 7.871 -6.873 258 HH22 ARG 42 2HH2 ARG 42 13.999 7.059 -8.328 259 H GLY 43 H GLY 43 7.356 4.004 -0.695 260 HA2 GLY 43 2HA GLY 43 6.587 6.748 -0.579 261 HA3 GLY 43 3HA GLY 43 6.284 5.533 0.653 262 H CYS 44 H CYS 44 6.762 7.767 1.781 263 HA CYS 44 HA CYS 44 9.632 8.118 2.212 264 HB2 CYS 44 1HB CYS 44 7.392 9.738 3.417 265 HB3 CYS 44 2HB CYS 44 9.095 10.198 3.255 Start of MODEL 9 1 H1 ALA 1 H ALA 1 -4.999 6.574 7.785 2 HA ALA 1 HA ALA 1 -3.890 4.223 6.535 3 HB1 ALA 1 1HB ALA 1 -4.705 4.073 8.809 4 HB2 ALA 1 2HB ALA 1 -6.318 4.567 8.291 5 HB3 ALA 1 3HB ALA 1 -5.655 3.021 7.759 6 H GLN 2 H GLN 2 -4.350 3.687 4.511 7 HA GLN 2 HA GLN 2 -7.113 3.962 3.569 8 HB2 GLN 2 1HB GLN 2 -6.160 4.628 1.306 9 HB3 GLN 2 2HB GLN 2 -6.112 5.859 2.579 10 HG2 GLN 2 1HG GLN 2 -3.697 4.281 2.603 11 HG3 GLN 2 2HG GLN 2 -3.995 4.967 0.999 12 HE21 GLN 2 1HE2 GLN 2 -4.606 7.323 1.009 13 HE22 GLN 2 2HE2 GLN 2 -3.727 8.351 2.084 14 H ARG 3 H ARG 3 -7.769 2.429 2.051 15 HA ARG 3 HA ARG 3 -6.064 0.053 1.951 16 HB2 ARG 3 1HB ARG 3 -8.991 0.381 1.248 17 HB3 ARG 3 2HB ARG 3 -8.102 -1.149 1.312 18 HG2 ARG 3 1HG ARG 3 -7.616 -0.496 3.775 19 HG3 ARG 3 2HG ARG 3 -8.981 0.613 3.559 20 HD2 ARG 3 1HD ARG 3 -10.297 -1.114 4.108 21 HD3 ARG 3 2HD ARG 3 -9.925 -1.745 2.498 22 HE ARG 3 HE ARG 3 -8.709 -3.400 3.485 23 HH11 ARG 3 1HH1 ARG 3 -9.037 -0.768 5.740 24 HH12 ARG 3 2HH1 ARG 3 -8.278 -1.619 7.044 25 HH21 ARG 3 1HH2 ARG 3 -7.709 -4.531 5.194 26 HH22 ARG 3 2HH2 ARG 3 -7.522 -3.759 6.733 27 H CYS 4 H CYS 4 -5.488 -0.960 0.049 28 HA CYS 4 HA CYS 4 -6.267 0.292 -2.479 29 HB2 CYS 4 1HB CYS 4 -3.829 0.114 -3.203 30 HB3 CYS 4 2HB CYS 4 -4.244 1.439 -2.104 31 H GLY 5 H GLY 5 -4.839 -1.073 -4.267 32 HA2 GLY 5 2HA GLY 5 -4.636 -3.090 -5.344 33 HA3 GLY 5 3HA GLY 5 -4.458 -3.823 -3.756 34 H ASP 6 H ASP 6 -5.686 -5.628 -4.284 35 HA ASP 6 HA ASP 6 -8.204 -5.607 -5.495 36 HB2 ASP 6 1HB ASP 6 -6.613 -7.587 -4.931 37 HB3 ASP 6 2HB ASP 6 -7.475 -7.620 -3.387 38 HD2 ASP 6 HD ASP 6 -9.185 -9.243 -6.467 39 H GLN 7 H GLN 7 -7.244 -4.707 -2.323 40 HA GLN 7 HA GLN 7 -9.839 -5.050 -1.120 41 HB2 GLN 7 1HB GLN 7 -7.236 -3.833 -0.231 42 HB3 GLN 7 2HB GLN 7 -8.714 -3.608 0.717 43 HG2 GLN 7 1HG GLN 7 -7.384 -5.456 1.580 44 HG3 GLN 7 2HG GLN 7 -8.950 -6.008 0.973 45 HE21 GLN 7 1HE2 GLN 7 -9.045 -7.347 -0.786 46 HE22 GLN 7 2HE2 GLN 7 -7.651 -8.080 -1.494 47 H ALA 8 H ALA 8 -8.722 -2.942 -3.354 48 HA ALA 8 HA ALA 8 -10.710 -0.928 -2.586 49 HB1 ALA 8 1HB ALA 8 -8.472 -0.119 -1.894 50 HB2 ALA 8 2HB ALA 8 -7.958 -0.206 -3.579 51 HB3 ALA 8 3HB ALA 8 -9.243 0.904 -3.105 52 H ARG 9 H ARG 9 -10.816 -3.075 -4.503 53 HA ARG 9 HA ARG 9 -11.470 -3.479 -6.643 54 HB2 ARG 9 1HB ARG 9 -12.967 -1.496 -5.965 55 HB3 ARG 9 2HB ARG 9 -11.894 -0.520 -6.979 56 HG2 ARG 9 1HG ARG 9 -12.855 -1.217 -8.863 57 HG3 ARG 9 2HG ARG 9 -12.806 -2.909 -8.344 58 HD2 ARG 9 1HD ARG 9 -14.867 -2.763 -7.224 59 HD3 ARG 9 2HD ARG 9 -14.810 -0.996 -7.197 60 HE ARG 9 HE ARG 9 -15.752 -0.966 -9.280 61 HH11 ARG 9 1HH1 ARG 9 -14.496 -4.151 -8.647 62 HH12 ARG 9 2HH1 ARG 9 -15.188 -4.849 -10.075 63 HH21 ARG 9 1HH2 ARG 9 -16.668 -1.874 -11.162 64 HH22 ARG 9 2HH2 ARG 9 -16.421 -3.553 -11.505 65 H GLY 10 H GLY 10 -8.667 -2.862 -6.082 66 HA2 GLY 10 2HA GLY 10 -6.776 -2.893 -7.427 67 HA3 GLY 10 3HA GLY 10 -7.799 -2.564 -8.818 68 H ALA 11 H ALA 11 -8.017 -0.521 -6.030 69 HA ALA 11 HA ALA 11 -7.237 1.767 -7.583 70 HB1 ALA 11 1HB ALA 11 -7.848 3.071 -5.663 71 HB2 ALA 11 2HB ALA 11 -9.065 1.816 -5.903 72 HB3 ALA 11 3HB ALA 11 -7.850 1.637 -4.635 73 H LYS 12 H LYS 12 -5.405 2.982 -7.431 74 HA LYS 12 HA LYS 12 -3.176 1.769 -5.963 75 HB2 LYS 12 1HB LYS 12 -3.252 3.760 -8.241 76 HB3 LYS 12 2HB LYS 12 -1.766 3.253 -7.423 77 HG2 LYS 12 1HG LYS 12 -2.397 0.871 -8.050 78 HG3 LYS 12 2HG LYS 12 -3.605 1.600 -9.123 79 HD2 LYS 12 1HD LYS 12 -1.472 3.040 -9.869 80 HD3 LYS 12 2HD LYS 12 -0.650 1.561 -9.339 81 HE2 LYS 12 1HE LYS 12 -1.762 0.223 -10.918 82 HE3 LYS 12 2HE LYS 12 -3.007 1.451 -11.192 83 HZ1 LYS 12 3HZ LYS 12 -0.282 2.253 -11.809 84 HZ2 LYS 12 1HZ LYS 12 -1.720 2.567 -12.642 85 HZ3 LYS 12 2HZ LYS 12 -0.949 1.072 -12.822 86 H CYS 13 H CYS 13 -1.612 3.205 -4.916 87 HA CYS 13 HA CYS 13 -2.979 5.463 -3.620 88 HB2 CYS 13 1HB CYS 13 -0.819 3.574 -2.745 89 HB3 CYS 13 2HB CYS 13 -0.995 5.150 -1.954 90 HA PRO 14 HA PRO 14 -0.227 8.437 -5.299 91 HB2 PRO 14 1HB PRO 14 0.114 10.158 -3.196 92 HB3 PRO 14 2HB PRO 14 -1.386 10.029 -4.115 93 HG2 PRO 14 1HG PRO 14 -0.643 8.759 -1.502 94 HG3 PRO 14 2HG PRO 14 -2.172 9.594 -1.971 95 HD2 PRO 14 1HD PRO 14 -1.940 6.890 -1.893 96 HD3 PRO 14 2HD PRO 14 -2.965 7.729 -3.070 97 H ASN 15 H ASN 15 1.836 9.790 -4.545 98 HA ASN 15 HA ASN 15 3.873 7.824 -4.039 99 HB2 ASN 15 1HB ASN 15 4.115 10.827 -4.385 100 HB3 ASN 15 2HB ASN 15 5.447 9.665 -4.431 101 HD21 ASN 15 1HD2 ASN 15 4.147 11.577 -6.419 102 HD22 ASN 15 2HD2 ASN 15 3.942 10.610 -7.836 103 H CYS 16 H CYS 16 5.720 8.480 -2.508 104 HA CYS 16 HA CYS 16 6.476 8.822 -0.389 105 HB2 CYS 16 1HB CYS 16 5.458 11.118 -0.884 106 HB3 CYS 16 2HB CYS 16 4.090 10.591 0.113 107 H LEU 17 H LEU 17 4.048 7.002 -1.155 108 HA LEU 17 HA LEU 17 3.516 6.180 1.615 109 HB2 LEU 17 1HB LEU 17 1.600 7.449 0.448 110 HB3 LEU 17 2HB LEU 17 1.421 5.976 -0.521 111 HG LEU 17 HG LEU 17 1.091 4.722 1.640 112 HD11 LEU 17 1HD1 LEU 17 2.061 6.248 3.203 113 HD12 LEU 17 2HD1 LEU 17 0.341 6.112 3.565 114 HD13 LEU 17 3HD1 LEU 17 0.953 7.531 2.716 115 HD21 LEU 17 3HD2 LEU 17 -0.758 5.362 0.152 116 HD22 LEU 17 1HD2 LEU 17 -0.905 6.894 1.015 117 HD23 LEU 17 2HD2 LEU 17 -1.235 5.376 1.850 118 H CYS 18 H CYS 18 2.852 3.915 1.815 119 HA CYS 18 HA CYS 18 3.890 2.257 -0.390 120 HB2 CYS 18 1HB CYS 18 4.104 1.723 2.578 121 HB3 CYS 18 2HB CYS 18 4.721 0.673 1.290 122 H CYS 19 H CYS 19 2.669 0.577 -1.051 123 HA CYS 19 HA CYS 19 0.072 0.226 0.272 124 HB2 CYS 19 1HB CYS 19 0.102 0.858 -2.126 125 HB3 CYS 19 2HB CYS 19 0.934 -0.664 -2.489 126 H GLY 20 H GLY 20 0.071 -1.374 1.716 127 HA2 GLY 20 2HA GLY 20 1.901 -3.534 1.712 128 HA3 GLY 20 3HA GLY 20 0.454 -3.412 2.702 129 H LYS 21 H LYS 21 1.776 -5.586 0.981 130 HA LYS 21 HA LYS 21 0.345 -6.289 -1.228 131 HB2 LYS 21 1HB LYS 21 2.206 -7.619 -0.444 132 HB3 LYS 21 2HB LYS 21 1.300 -8.090 1.004 133 HG2 LYS 21 1HG LYS 21 -0.154 -8.755 -1.412 134 HG3 LYS 21 2HG LYS 21 1.461 -9.485 -1.385 135 HD2 LYS 21 1HD LYS 21 1.028 -10.490 0.779 136 HD3 LYS 21 2HD LYS 21 -0.546 -9.679 0.860 137 HE2 LYS 21 1HE LYS 21 -1.468 -11.440 -0.147 138 HE3 LYS 21 2HE LYS 21 -0.513 -11.058 -1.585 139 HZ1 LYS 21 3HZ LYS 21 -0.138 -13.152 0.362 140 HZ2 LYS 21 1HZ LYS 21 1.285 -12.333 -0.047 141 HZ3 LYS 21 2HZ LYS 21 0.360 -13.073 -1.254 142 H TYR 22 H TYR 22 -0.719 -6.368 2.096 143 HA TYR 22 HA TYR 22 -3.119 -7.864 1.501 144 HB2 TYR 22 1HB TYR 22 -2.167 -6.431 3.992 145 HB3 TYR 22 2HB TYR 22 -3.691 -7.316 3.894 146 HD1 TYR 22 1HD TYR 22 -3.580 -9.806 3.226 147 HD2 TYR 22 2HD TYR 22 -0.211 -7.587 4.579 148 HE1 TYR 22 1HE TYR 22 -2.434 -11.906 3.800 149 HE2 TYR 22 2HE TYR 22 0.945 -9.679 5.155 150 HH TYR 22 HH TYR 22 0.198 -12.563 4.029 151 H GLY 23 H GLY 23 -2.835 -5.524 -0.066 152 HA2 GLY 23 2HA GLY 23 -3.945 -3.604 -0.688 153 HA3 GLY 23 3HA GLY 23 -5.352 -4.452 -0.062 154 H PHE 24 H PHE 24 -2.531 -3.190 1.678 155 HA PHE 24 HA PHE 24 -4.310 -1.284 3.039 156 HB2 PHE 24 1HB PHE 24 -3.820 -3.369 4.403 157 HB3 PHE 24 2HB PHE 24 -2.138 -2.836 4.447 158 HD1 PHE 24 2HD PHE 24 -5.534 -1.448 5.128 159 HD2 PHE 24 1HD PHE 24 -1.435 -1.624 6.259 160 HE1 PHE 24 2HE PHE 24 -6.013 -0.024 7.077 161 HE2 PHE 24 1HE PHE 24 -1.907 -0.201 8.210 162 HZ PHE 24 HZ PHE 24 -4.199 0.602 8.620 163 H CYS 25 H CYS 25 -3.604 0.624 2.298 164 HA CYS 25 HA CYS 25 -0.772 1.092 1.861 165 HB2 CYS 25 1HB CYS 25 -3.293 2.614 1.295 166 HB3 CYS 25 2HB CYS 25 -1.725 3.439 1.230 167 H GLY 26 H GLY 26 0.542 1.946 3.327 168 HA2 GLY 26 2HA GLY 26 -0.507 3.857 5.276 169 HA3 GLY 26 3HA GLY 26 0.221 2.389 5.910 170 H SER 27 H SER 27 1.754 3.774 6.977 171 HA SER 27 HA SER 27 3.956 4.533 5.185 172 HB2 SER 27 1HB SER 27 2.609 6.544 5.971 173 HB3 SER 27 2HB SER 27 3.184 6.169 7.605 174 HG SER 27 HG SER 27 4.424 7.650 5.944 175 H GLY 28 H GLY 28 5.875 5.249 6.881 176 HA2 GLY 28 2HA GLY 28 7.365 4.535 8.490 177 HA3 GLY 28 3HA GLY 28 6.063 3.597 9.208 178 H ASP 29 H ASP 29 8.733 2.713 8.994 179 HA ASP 29 HA ASP 29 9.187 1.044 6.771 180 HB2 ASP 29 1HB ASP 29 10.476 1.644 9.265 181 HB3 ASP 29 2HB ASP 29 10.435 -0.110 9.041 182 HD2 ASP 29 HD ASP 29 12.885 1.999 6.844 183 H ALA 30 H ALA 30 7.055 0.745 9.409 184 HA ALA 30 HA ALA 30 6.928 -2.033 9.746 185 HB1 ALA 30 1HB ALA 30 5.584 0.187 10.759 186 HB2 ALA 30 2HB ALA 30 4.332 -0.806 10.011 187 HB3 ALA 30 3HB ALA 30 5.382 -1.497 11.248 188 H TYR 31 H TYR 31 5.538 0.074 7.321 189 HA TYR 31 HA TYR 31 4.358 -2.289 6.012 190 HB2 TYR 31 1HB TYR 31 3.442 0.597 5.893 191 HB3 TYR 31 2HB TYR 31 2.746 -0.723 4.951 192 HD1 TYR 31 2HD TYR 31 2.129 -2.867 6.527 193 HD2 TYR 31 1HD TYR 31 2.212 1.207 7.753 194 HE1 TYR 31 2HE TYR 31 0.576 -3.392 8.360 195 HE2 TYR 31 1HE TYR 31 0.658 0.692 9.589 196 HH TYR 31 HH TYR 31 -0.133 -1.130 10.874 197 H CYS 32 H CYS 32 6.589 0.277 5.795 198 HA CYS 32 HA CYS 32 6.746 0.204 2.890 199 HB2 CYS 32 1HB CYS 32 8.056 1.826 5.046 200 HB3 CYS 32 2HB CYS 32 8.737 1.807 3.411 201 H GLY 33 H GLY 33 8.305 -1.174 5.652 202 HA2 GLY 33 2HA GLY 33 10.828 -1.776 4.608 203 HA3 GLY 33 3HA GLY 33 10.004 -2.701 5.855 204 H ALA 34 H ALA 34 11.656 -3.919 3.997 205 HA ALA 34 HA ALA 34 10.082 -5.007 1.844 206 HB1 ALA 34 1HB ALA 34 12.865 -5.047 2.668 207 HB2 ALA 34 2HB ALA 34 12.307 -6.620 2.097 208 HB3 ALA 34 3HB ALA 34 12.158 -5.202 1.059 209 H GLY 35 H GLY 35 8.521 -6.436 2.239 210 HA2 GLY 35 2HA GLY 35 8.759 -8.990 3.033 211 HA3 GLY 35 3HA GLY 35 8.633 -8.154 4.574 212 H SER 36 H SER 36 6.859 -6.106 3.220 213 HA SER 36 HA SER 36 4.447 -7.711 2.798 214 HB2 SER 36 1HB SER 36 4.671 -7.003 5.242 215 HB3 SER 36 2HB SER 36 4.434 -5.342 4.670 216 HG SER 36 HG SER 36 2.395 -5.795 4.107 217 H CYS 37 H CYS 37 6.396 -5.669 1.434 218 HA CYS 37 HA CYS 37 4.494 -3.643 0.573 219 HB2 CYS 37 1HB CYS 37 6.950 -3.205 1.084 220 HB3 CYS 37 2HB CYS 37 7.307 -4.023 -0.447 221 H GLN 38 H GLN 38 3.499 -3.577 -1.368 222 HA GLN 38 HA GLN 38 4.203 -5.636 -3.349 223 HB2 GLN 38 1HB GLN 38 2.237 -6.440 -2.218 224 HB3 GLN 38 2HB GLN 38 1.437 -4.870 -2.407 225 HG2 GLN 38 1HG GLN 38 2.185 -5.748 -4.994 226 HG3 GLN 38 2HG GLN 38 1.417 -7.107 -4.162 227 HE21 GLN 38 1HE2 GLN 38 -0.619 -6.442 -2.915 228 HE22 GLN 38 2HE2 GLN 38 -1.722 -5.426 -3.772 229 H SER 39 H SER 39 2.358 -2.641 -2.814 230 HA SER 39 HA SER 39 3.192 -1.764 -5.500 231 HB2 SER 39 1HB SER 39 0.908 -2.130 -5.821 232 HB3 SER 39 2HB SER 39 0.499 -1.597 -4.181 233 HG SER 39 HG SER 39 -0.064 0.086 -5.447 234 H GLN 40 H GLN 40 3.370 0.555 -5.773 235 HA GLN 40 HA GLN 40 4.284 2.551 -5.166 236 HB2 GLN 40 1HB GLN 40 2.470 2.182 -2.770 237 HB3 GLN 40 2HB GLN 40 3.193 3.710 -3.298 238 HG2 GLN 40 1HG GLN 40 1.083 2.079 -4.693 239 HG3 GLN 40 2HG GLN 40 0.955 3.720 -4.044 240 HE21 GLN 40 1HE2 GLN 40 0.501 2.638 -6.758 241 HE22 GLN 40 2HE2 GLN 40 1.495 3.590 -7.801 242 H CYS 41 H CYS 41 5.961 0.490 -4.600 243 HA CYS 41 HA CYS 41 6.878 0.628 -1.870 244 HB2 CYS 41 1HB CYS 41 7.909 -0.726 -4.357 245 HB3 CYS 41 2HB CYS 41 8.801 -0.765 -2.828 246 H ARG 42 H ARG 42 7.014 3.091 -2.200 247 HA ARG 42 HA ARG 42 9.779 3.782 -2.316 248 HB2 ARG 42 1HB ARG 42 9.047 3.708 -4.758 249 HB3 ARG 42 2HB ARG 42 8.048 5.121 -4.388 250 HG2 ARG 42 1HG ARG 42 9.783 6.517 -4.470 251 HG3 ARG 42 2HG ARG 42 10.795 5.437 -3.496 252 HD2 ARG 42 1HD ARG 42 11.950 5.397 -5.485 253 HD3 ARG 42 2HD ARG 42 10.864 4.015 -5.700 254 HE ARG 42 HE ARG 42 9.462 6.084 -6.751 255 HH11 ARG 42 1HH1 ARG 42 12.671 4.838 -7.263 256 HH12 ARG 42 2HH1 ARG 42 12.737 5.327 -8.925 257 HH21 ARG 42 1HH2 ARG 42 9.536 6.734 -8.936 258 HH22 ARG 42 2HH2 ARG 42 10.954 6.407 -9.874 259 H GLY 43 H GLY 43 7.350 3.966 -0.599 260 HA2 GLY 43 2HA GLY 43 6.574 6.702 -0.430 261 HA3 GLY 43 3HA GLY 43 6.300 5.469 0.791 262 H CYS 44 H CYS 44 6.794 7.761 1.871 263 HA CYS 44 HA CYS 44 9.664 8.099 2.286 264 HB2 CYS 44 1HB CYS 44 7.427 9.704 3.521 265 HB3 CYS 44 2HB CYS 44 9.129 10.169 3.357 Start of MODEL 10 1 H1 ALA 1 H ALA 1 -5.728 6.652 7.226 2 HA ALA 1 HA ALA 1 -3.732 4.855 6.387 3 HB1 ALA 1 1HB ALA 1 -3.904 3.236 7.904 4 HB2 ALA 1 2HB ALA 1 -5.349 3.956 8.616 5 HB3 ALA 1 3HB ALA 1 -5.492 2.885 7.221 6 H GLN 2 H GLN 2 -4.299 3.779 4.503 7 HA GLN 2 HA GLN 2 -7.073 4.031 3.588 8 HB2 GLN 2 1HB GLN 2 -6.128 4.662 1.302 9 HB3 GLN 2 2HB GLN 2 -6.110 5.914 2.554 10 HG2 GLN 2 1HG GLN 2 -3.670 4.312 2.506 11 HG3 GLN 2 2HG GLN 2 -3.985 5.171 0.992 12 HE21 GLN 2 1HE2 GLN 2 -2.974 5.433 4.233 13 HE22 GLN 2 2HE2 GLN 2 -2.718 7.141 4.260 14 H ARG 3 H ARG 3 -7.739 2.479 2.095 15 HA ARG 3 HA ARG 3 -6.026 0.108 2.003 16 HB2 ARG 3 1HB ARG 3 -8.965 0.422 1.339 17 HB3 ARG 3 2HB ARG 3 -8.070 -1.105 1.393 18 HG2 ARG 3 1HG ARG 3 -7.693 0.243 3.878 19 HG3 ARG 3 2HG ARG 3 -9.423 0.206 3.496 20 HD2 ARG 3 1HD ARG 3 -7.578 -2.195 3.489 21 HD3 ARG 3 2HD ARG 3 -8.708 -1.766 4.781 22 HE ARG 3 HE ARG 3 -10.053 -1.982 2.291 23 HH11 ARG 3 1HH1 ARG 3 -8.639 -3.876 4.847 24 HH12 ARG 3 2HH1 ARG 3 -9.663 -5.248 4.574 25 HH21 ARG 3 1HH2 ARG 3 -11.406 -3.781 1.921 26 HH22 ARG 3 2HH2 ARG 3 -11.235 -5.193 2.909 27 H CYS 4 H CYS 4 -5.472 -0.927 0.106 28 HA CYS 4 HA CYS 4 -6.283 0.297 -2.425 29 HB2 CYS 4 1HB CYS 4 -3.855 0.114 -3.178 30 HB3 CYS 4 2HB CYS 4 -4.254 1.448 -2.084 31 H GLY 5 H GLY 5 -4.876 -1.087 -4.217 32 HA2 GLY 5 2HA GLY 5 -4.680 -3.117 -5.272 33 HA3 GLY 5 3HA GLY 5 -4.490 -3.833 -3.679 34 H ASP 6 H ASP 6 -5.724 -5.642 -4.179 35 HA ASP 6 HA ASP 6 -8.255 -5.629 -5.366 36 HB2 ASP 6 1HB ASP 6 -7.021 -7.687 -5.161 37 HB3 ASP 6 2HB ASP 6 -7.021 -7.562 -3.396 38 HD2 ASP 6 HD ASP 6 -9.995 -9.220 -3.201 39 H GLN 7 H GLN 7 -7.262 -4.709 -2.209 40 HA GLN 7 HA GLN 7 -9.845 -5.038 -0.979 41 HB2 GLN 7 1HB GLN 7 -7.221 -3.847 -0.132 42 HB3 GLN 7 2HB GLN 7 -8.684 -3.552 0.820 43 HG2 GLN 7 1HG GLN 7 -7.313 -5.433 1.661 44 HG3 GLN 7 2HG GLN 7 -8.971 -5.885 1.238 45 HE21 GLN 7 1HE2 GLN 7 -5.673 -6.466 0.699 46 HE22 GLN 7 2HE2 GLN 7 -5.839 -7.647 -0.552 47 H ALA 8 H ALA 8 -8.744 -2.946 -3.238 48 HA ALA 8 HA ALA 8 -10.723 -0.924 -2.467 49 HB1 ALA 8 1HB ALA 8 -9.279 0.902 -2.961 50 HB2 ALA 8 2HB ALA 8 -8.426 -0.152 -1.835 51 HB3 ALA 8 3HB ALA 8 -8.015 -0.178 -3.549 52 H ARG 9 H ARG 9 -10.852 -3.092 -4.362 53 HA ARG 9 HA ARG 9 -11.537 -3.518 -6.488 54 HB2 ARG 9 1HB ARG 9 -13.046 -1.556 -5.820 55 HB3 ARG 9 2HB ARG 9 -11.974 -0.556 -6.814 56 HG2 ARG 9 1HG ARG 9 -13.545 -1.035 -8.377 57 HG3 ARG 9 2HG ARG 9 -12.491 -2.440 -8.605 58 HD2 ARG 9 1HD ARG 9 -13.991 -3.561 -6.798 59 HD3 ARG 9 2HD ARG 9 -15.132 -2.272 -7.206 60 HE ARG 9 HE ARG 9 -14.478 -4.566 -8.799 61 HH11 ARG 9 1HH1 ARG 9 -15.633 -1.282 -8.872 62 HH12 ARG 9 2HH1 ARG 9 -16.480 -1.475 -10.371 63 HH21 ARG 9 1HH2 ARG 9 -15.590 -4.833 -10.773 64 HH22 ARG 9 2HH2 ARG 9 -16.455 -3.495 -11.452 65 H GLY 10 H GLY 10 -8.726 -2.891 -5.974 66 HA2 GLY 10 2HA GLY 10 -6.856 -2.931 -7.345 67 HA3 GLY 10 3HA GLY 10 -7.899 -2.616 -8.724 68 H ALA 11 H ALA 11 -8.082 -0.548 -5.953 69 HA ALA 11 HA ALA 11 -7.324 1.726 -7.539 70 HB1 ALA 11 1HB ALA 11 -7.919 3.049 -5.627 71 HB2 ALA 11 2HB ALA 11 -9.135 1.789 -5.839 72 HB3 ALA 11 3HB ALA 11 -7.908 1.627 -4.583 73 H LYS 12 H LYS 12 -5.494 2.948 -7.415 74 HA LYS 12 HA LYS 12 -3.248 1.755 -5.958 75 HB2 LYS 12 1HB LYS 12 -3.311 3.764 -8.222 76 HB3 LYS 12 2HB LYS 12 -1.837 3.157 -7.451 77 HG2 LYS 12 1HG LYS 12 -1.927 1.156 -8.500 78 HG3 LYS 12 2HG LYS 12 -3.699 1.121 -8.499 79 HD2 LYS 12 1HD LYS 12 -3.780 2.722 -10.322 80 HD3 LYS 12 2HD LYS 12 -2.015 2.878 -10.284 81 HE2 LYS 12 1HE LYS 12 -2.125 1.342 -11.948 82 HE3 LYS 12 2HE LYS 12 -2.212 0.221 -10.581 83 HZ1 LYS 12 3HZ LYS 12 -4.476 -0.068 -10.845 84 HZ2 LYS 12 1HZ LYS 12 -3.940 0.025 -12.447 85 HZ3 LYS 12 2HZ LYS 12 -4.677 1.364 -11.724 86 H CYS 13 H CYS 13 -1.674 3.206 -4.945 87 HA CYS 13 HA CYS 13 -3.033 5.474 -3.659 88 HB2 CYS 13 1HB CYS 13 -0.858 3.601 -2.788 89 HB3 CYS 13 2HB CYS 13 -1.031 5.185 -2.011 90 HA PRO 14 HA PRO 14 -0.307 8.436 -5.401 91 HB2 PRO 14 1HB PRO 14 0.048 10.184 -3.322 92 HB3 PRO 14 2HB PRO 14 -1.459 10.038 -4.224 93 HG2 PRO 14 1HG PRO 14 -0.684 8.801 -1.603 94 HG3 PRO 14 2HG PRO 14 -2.220 9.625 -2.066 95 HD2 PRO 14 1HD PRO 14 -1.982 6.922 -1.960 96 HD3 PRO 14 2HD PRO 14 -3.020 7.746 -3.135 97 H ASN 15 H ASN 15 1.760 9.803 -4.688 98 HA ASN 15 HA ASN 15 3.806 7.848 -4.178 99 HB2 ASN 15 1HB ASN 15 4.012 10.844 -4.598 100 HB3 ASN 15 2HB ASN 15 5.369 9.712 -4.585 101 HD21 ASN 15 1HD2 ASN 15 4.732 11.414 -6.725 102 HD22 ASN 15 2HD2 ASN 15 4.305 10.436 -8.083 103 H CYS 16 H CYS 16 5.671 8.535 -2.677 104 HA CYS 16 HA CYS 16 6.450 8.913 -0.573 105 HB2 CYS 16 1HB CYS 16 5.408 11.195 -1.086 106 HB3 CYS 16 2HB CYS 16 4.058 10.671 -0.067 107 H LEU 17 H LEU 17 4.021 7.069 -1.285 108 HA LEU 17 HA LEU 17 3.534 6.276 1.501 109 HB2 LEU 17 1HB LEU 17 1.595 7.525 0.349 110 HB3 LEU 17 2HB LEU 17 1.406 6.040 -0.599 111 HG LEU 17 HG LEU 17 1.114 4.810 1.580 112 HD11 LEU 17 1HD1 LEU 17 0.587 6.044 3.559 113 HD12 LEU 17 2HD1 LEU 17 0.733 7.579 2.702 114 HD13 LEU 17 3HD1 LEU 17 2.163 6.583 2.977 115 HD21 LEU 17 3HD2 LEU 17 -0.765 5.397 0.133 116 HD22 LEU 17 1HD2 LEU 17 -0.890 6.967 0.927 117 HD23 LEU 17 2HD2 LEU 17 -1.213 5.491 1.837 118 H CYS 18 H CYS 18 2.881 4.013 1.735 119 HA CYS 18 HA CYS 18 3.899 2.335 -0.465 120 HB2 CYS 18 1HB CYS 18 4.137 1.825 2.507 121 HB3 CYS 18 2HB CYS 18 4.749 0.769 1.222 122 H CYS 19 H CYS 19 2.675 0.647 -1.101 123 HA CYS 19 HA CYS 19 0.090 0.302 0.248 124 HB2 CYS 19 1HB CYS 19 0.087 0.915 -2.150 125 HB3 CYS 19 2HB CYS 19 0.932 -0.599 -2.515 126 H GLY 20 H GLY 20 0.132 -1.278 1.717 127 HA2 GLY 20 2HA GLY 20 1.958 -3.437 1.707 128 HA3 GLY 20 3HA GLY 20 0.520 -3.312 2.710 129 H LYS 21 H LYS 21 1.836 -5.490 0.987 130 HA LYS 21 HA LYS 21 0.380 -6.214 -1.200 131 HB2 LYS 21 1HB LYS 21 2.304 -7.476 -0.261 132 HB3 LYS 21 2HB LYS 21 1.232 -8.106 1.000 133 HG2 LYS 21 1HG LYS 21 0.200 -8.529 -1.701 134 HG3 LYS 21 2HG LYS 21 1.761 -9.312 -1.401 135 HD2 LYS 21 1HD LYS 21 0.925 -10.658 0.293 136 HD3 LYS 21 2HD LYS 21 -0.433 -9.567 0.616 137 HE2 LYS 21 1HE LYS 21 -1.269 -11.563 -0.457 138 HE3 LYS 21 2HE LYS 21 -1.413 -10.192 -1.568 139 HZ1 LYS 21 3HZ LYS 21 0.533 -10.921 -2.739 140 HZ2 LYS 21 1HZ LYS 21 -0.552 -12.215 -2.637 141 HZ3 LYS 21 2HZ LYS 21 0.803 -12.166 -1.626 142 H TYR 22 H TYR 22 -0.640 -6.275 2.135 143 HA TYR 22 HA TYR 22 -3.035 -7.794 1.586 144 HB2 TYR 22 1HB TYR 22 -2.032 -6.353 4.048 145 HB3 TYR 22 2HB TYR 22 -3.578 -7.201 3.988 146 HD1 TYR 22 1HD TYR 22 -3.433 -9.706 3.110 147 HD2 TYR 22 2HD TYR 22 -0.201 -7.544 4.838 148 HE1 TYR 22 1HE TYR 22 -2.326 -11.827 3.680 149 HE2 TYR 22 2HE TYR 22 0.914 -9.659 5.412 150 HH TYR 22 HH TYR 22 0.822 -12.113 4.439 151 H GLY 23 H GLY 23 -2.791 -5.466 -0.004 152 HA2 GLY 23 2HA GLY 23 -3.925 -3.560 -0.624 153 HA3 GLY 23 3HA GLY 23 -5.317 -4.411 0.029 154 H PHE 24 H PHE 24 -2.479 -3.115 1.717 155 HA PHE 24 HA PHE 24 -4.250 -1.208 3.085 156 HB2 PHE 24 1HB PHE 24 -3.658 -3.332 4.423 157 HB3 PHE 24 2HB PHE 24 -2.033 -2.652 4.521 158 HD1 PHE 24 1HD PHE 24 -1.826 -0.242 5.436 159 HD2 PHE 24 2HD PHE 24 -5.232 -2.727 6.020 160 HE1 PHE 24 1HE PHE 24 -2.486 1.124 7.373 161 HE2 PHE 24 2HE PHE 24 -5.897 -1.364 7.957 162 HZ PHE 24 HZ PHE 24 -4.524 0.564 8.635 163 H CYS 25 H CYS 25 -3.563 0.695 2.320 164 HA CYS 25 HA CYS 25 -0.739 1.174 1.844 165 HB2 CYS 25 1HB CYS 25 -3.272 2.682 1.296 166 HB3 CYS 25 2HB CYS 25 -1.709 3.510 1.203 167 H GLY 26 H GLY 26 0.588 2.046 3.289 168 HA2 GLY 26 2HA GLY 26 -0.447 3.970 5.231 169 HA3 GLY 26 3HA GLY 26 0.294 2.511 5.871 170 H SER 27 H SER 27 1.832 3.916 6.909 171 HA SER 27 HA SER 27 4.013 4.660 5.086 172 HB2 SER 27 1HB SER 27 2.670 6.676 5.859 173 HB3 SER 27 2HB SER 27 3.256 6.321 7.494 174 HG SER 27 HG SER 27 5.018 7.314 6.970 175 H GLY 28 H GLY 28 5.945 5.405 6.757 176 HA2 GLY 28 2HA GLY 28 7.452 4.715 8.362 177 HA3 GLY 28 3HA GLY 28 6.162 3.774 9.097 178 H ASP 29 H ASP 29 8.840 2.911 8.863 179 HA ASP 29 HA ASP 29 9.281 1.224 6.651 180 HB2 ASP 29 1HB ASP 29 10.357 0.741 9.434 181 HB3 ASP 29 2HB ASP 29 11.097 0.309 7.887 182 HD2 ASP 29 HD ASP 29 11.815 3.822 7.375 183 H ALA 30 H ALA 30 7.189 0.933 9.323 184 HA ALA 30 HA ALA 30 7.091 -1.844 9.685 185 HB1 ALA 30 1HB ALA 30 4.506 -0.533 9.961 186 HB2 ALA 30 2HB ALA 30 5.490 -1.365 11.165 187 HB3 ALA 30 3HB ALA 30 5.810 0.327 10.781 188 H TYR 31 H TYR 31 5.650 0.233 7.266 189 HA TYR 31 HA TYR 31 4.457 -2.147 6.001 190 HB2 TYR 31 1HB TYR 31 3.529 0.736 5.868 191 HB3 TYR 31 2HB TYR 31 2.822 -0.597 4.952 192 HD1 TYR 31 2HD TYR 31 1.531 -2.360 6.081 193 HD2 TYR 31 1HD TYR 31 3.037 0.995 8.219 194 HE1 TYR 31 2HE TYR 31 0.007 -2.870 7.943 195 HE2 TYR 31 1HE TYR 31 1.519 0.494 10.088 196 HH TYR 31 HH TYR 31 -0.825 -0.798 10.259 197 H CYS 32 H CYS 32 6.674 0.426 5.720 198 HA CYS 32 HA CYS 32 6.785 0.322 2.815 199 HB2 CYS 32 1HB CYS 32 8.121 1.973 4.933 200 HB3 CYS 32 2HB CYS 32 8.778 1.938 3.287 201 H GLY 33 H GLY 33 8.393 -1.022 5.566 202 HA2 GLY 33 2HA GLY 33 10.902 -1.623 4.488 203 HA3 GLY 33 3HA GLY 33 10.103 -2.539 5.757 204 H ALA 34 H ALA 34 11.725 -3.780 3.899 205 HA ALA 34 HA ALA 34 10.131 -4.889 1.773 206 HB1 ALA 34 1HB ALA 34 12.913 -5.380 2.775 207 HB2 ALA 34 2HB ALA 34 12.175 -6.431 1.566 208 HB3 ALA 34 3HB ALA 34 12.390 -4.713 1.228 209 H GLY 35 H GLY 35 8.611 -6.363 2.137 210 HA2 GLY 35 2HA GLY 35 8.837 -8.888 2.974 211 HA3 GLY 35 3HA GLY 35 8.730 -8.042 4.510 212 H SER 36 H SER 36 6.943 -5.999 3.171 213 HA SER 36 HA SER 36 4.524 -7.603 2.781 214 HB2 SER 36 1HB SER 36 4.539 -7.062 5.165 215 HB3 SER 36 2HB SER 36 4.772 -5.347 4.785 216 HG SER 36 HG SER 36 2.493 -6.573 5.061 217 H CYS 37 H CYS 37 6.459 -5.568 1.390 218 HA CYS 37 HA CYS 37 4.549 -3.541 0.546 219 HB2 CYS 37 1HB CYS 37 7.008 -3.099 1.027 220 HB3 CYS 37 2HB CYS 37 7.351 -3.928 -0.501 221 H GLN 38 H GLN 38 3.525 -3.487 -1.378 222 HA GLN 38 HA GLN 38 4.199 -5.557 -3.357 223 HB2 GLN 38 1HB GLN 38 2.249 -6.394 -2.304 224 HB3 GLN 38 2HB GLN 38 1.482 -4.797 -2.298 225 HG2 GLN 38 1HG GLN 38 1.312 -4.861 -4.743 226 HG3 GLN 38 2HG GLN 38 2.052 -6.468 -4.735 227 HE21 GLN 38 1HE2 GLN 38 -0.685 -4.672 -3.395 228 HE22 GLN 38 2HE2 GLN 38 -1.794 -5.996 -3.423 229 H SER 39 H SER 39 2.345 -2.559 -2.849 230 HA SER 39 HA SER 39 3.195 -1.697 -5.535 231 HB2 SER 39 1HB SER 39 0.909 -2.062 -5.856 232 HB3 SER 39 2HB SER 39 0.499 -1.516 -4.221 233 HG SER 39 HG SER 39 0.492 -0.091 -6.443 234 H GLN 40 H GLN 40 3.391 0.614 -5.824 235 HA GLN 40 HA GLN 40 4.297 2.617 -5.231 236 HB2 GLN 40 1HB GLN 40 2.459 2.233 -2.857 237 HB3 GLN 40 2HB GLN 40 3.227 3.762 -3.316 238 HG2 GLN 40 1HG GLN 40 1.168 2.216 -4.887 239 HG3 GLN 40 2HG GLN 40 0.958 3.774 -4.074 240 HE21 GLN 40 1HE2 GLN 40 0.500 3.170 -6.840 241 HE22 GLN 40 2HE2 GLN 40 1.555 4.182 -7.760 242 H CYS 41 H CYS 41 5.986 0.573 -4.671 243 HA CYS 41 HA CYS 41 6.912 0.716 -1.944 244 HB2 CYS 41 1HB CYS 41 7.930 -0.645 -4.431 245 HB3 CYS 41 2HB CYS 41 8.835 -0.675 -2.908 246 H ARG 42 H ARG 42 7.038 3.181 -2.293 247 HA ARG 42 HA ARG 42 9.801 3.879 -2.413 248 HB2 ARG 42 1HB ARG 42 9.045 3.781 -4.857 249 HB3 ARG 42 2HB ARG 42 8.080 5.218 -4.490 250 HG2 ARG 42 1HG ARG 42 9.897 6.585 -4.298 251 HG3 ARG 42 2HG ARG 42 10.961 5.266 -3.782 252 HD2 ARG 42 1HD ARG 42 9.876 5.608 -6.587 253 HD3 ARG 42 2HD ARG 42 11.483 6.115 -6.050 254 HE ARG 42 HE ARG 42 10.654 3.461 -6.703 255 HH11 ARG 42 1HH1 ARG 42 12.833 5.327 -4.731 256 HH12 ARG 42 2HH1 ARG 42 14.005 4.059 -4.596 257 HH21 ARG 42 1HH2 ARG 42 12.190 1.783 -6.533 258 HH22 ARG 42 2HH2 ARG 42 13.639 2.043 -5.622 259 H GLY 43 H GLY 43 7.370 4.071 -0.700 260 HA2 GLY 43 2HA GLY 43 6.572 6.796 -0.553 261 HA3 GLY 43 3HA GLY 43 6.330 5.579 0.690 262 H CYS 44 H CYS 44 6.804 7.893 1.730 263 HA CYS 44 HA CYS 44 9.676 8.264 2.111 264 HB2 CYS 44 1HB CYS 44 7.445 9.888 3.328 265 HB3 CYS 44 2HB CYS 44 9.140 10.358 3.126 Start of MODEL 11 1 H1 ALA 1 H ALA 1 -5.556 6.832 6.747 2 HA ALA 1 HA ALA 1 -3.857 4.780 6.204 3 HB1 ALA 1 1HB ALA 1 -4.844 4.038 8.534 4 HB2 ALA 1 2HB ALA 1 -6.144 3.411 7.520 5 HB3 ALA 1 3HB ALA 1 -4.487 2.861 7.270 6 H GLN 2 H GLN 2 -4.399 3.740 4.319 7 HA GLN 2 HA GLN 2 -7.152 4.005 3.347 8 HB2 GLN 2 1HB GLN 2 -6.160 4.592 1.070 9 HB3 GLN 2 2HB GLN 2 -6.150 5.863 2.303 10 HG2 GLN 2 1HG GLN 2 -3.724 4.293 2.413 11 HG3 GLN 2 2HG GLN 2 -3.993 4.968 0.799 12 HE21 GLN 2 1HE2 GLN 2 -4.623 7.323 0.790 13 HE22 GLN 2 2HE2 GLN 2 -3.770 8.360 1.875 14 H ARG 3 H ARG 3 -7.807 2.437 1.866 15 HA ARG 3 HA ARG 3 -6.116 0.047 1.844 16 HB2 ARG 3 1HB ARG 3 -9.037 0.375 1.110 17 HB3 ARG 3 2HB ARG 3 -8.157 -1.158 1.221 18 HG2 ARG 3 1HG ARG 3 -7.681 -0.412 3.671 19 HG3 ARG 3 2HG ARG 3 -9.069 0.656 3.406 20 HD2 ARG 3 1HD ARG 3 -10.390 -1.063 3.939 21 HD3 ARG 3 2HD ARG 3 -9.893 -1.804 2.410 22 HE ARG 3 HE ARG 3 -8.679 -3.324 3.598 23 HH11 ARG 3 1HH1 ARG 3 -9.297 -0.562 5.625 24 HH12 ARG 3 2HH1 ARG 3 -8.614 -1.285 7.043 25 HH21 ARG 3 1HH2 ARG 3 -7.777 -4.288 5.459 26 HH22 ARG 3 2HH2 ARG 3 -7.749 -3.404 6.948 27 H CYS 4 H CYS 4 -5.530 -1.018 -0.024 28 HA CYS 4 HA CYS 4 -6.282 0.167 -2.591 29 HB2 CYS 4 1HB CYS 4 -3.840 -0.038 -3.291 30 HB3 CYS 4 2HB CYS 4 -4.255 1.316 -2.228 31 H GLY 5 H GLY 5 -4.845 -1.252 -4.329 32 HA2 GLY 5 2HA GLY 5 -4.642 -3.299 -5.349 33 HA3 GLY 5 3HA GLY 5 -4.480 -3.989 -3.740 34 H ASP 6 H ASP 6 -5.711 -5.804 -4.244 35 HA ASP 6 HA ASP 6 -8.223 -5.799 -5.467 36 HB2 ASP 6 1HB ASP 6 -6.509 -7.713 -4.412 37 HB3 ASP 6 2HB ASP 6 -7.958 -7.844 -3.406 38 HD2 ASP 6 HD ASP 6 -8.103 -9.178 -7.083 39 H GLN 7 H GLN 7 -7.275 -4.840 -2.308 40 HA GLN 7 HA GLN 7 -9.876 -5.149 -1.110 41 HB2 GLN 7 1HB GLN 7 -7.279 -3.904 -0.238 42 HB3 GLN 7 2HB GLN 7 -8.762 -3.674 0.702 43 HG2 GLN 7 1HG GLN 7 -7.436 -5.493 1.611 44 HG3 GLN 7 2HG GLN 7 -8.980 -6.083 0.980 45 HE21 GLN 7 1HE2 GLN 7 -9.014 -7.348 -0.873 46 HE22 GLN 7 2HE2 GLN 7 -7.591 -8.104 -1.498 47 H ALA 8 H ALA 8 -8.734 -3.085 -3.379 48 HA ALA 8 HA ALA 8 -10.728 -1.056 -2.669 49 HB1 ALA 8 1HB ALA 8 -7.945 -0.391 -3.623 50 HB2 ALA 8 2HB ALA 8 -9.238 0.757 -3.275 51 HB3 ALA 8 3HB ALA 8 -8.533 -0.197 -1.971 52 H ARG 9 H ARG 9 -10.831 -3.242 -4.537 53 HA ARG 9 HA ARG 9 -11.473 -3.693 -6.673 54 HB2 ARG 9 1HB ARG 9 -12.989 -1.717 -6.056 55 HB3 ARG 9 2HB ARG 9 -11.899 -0.737 -7.045 56 HG2 ARG 9 1HG ARG 9 -12.761 -1.481 -8.967 57 HG3 ARG 9 2HG ARG 9 -12.818 -3.154 -8.391 58 HD2 ARG 9 1HD ARG 9 -15.071 -2.580 -8.721 59 HD3 ARG 9 2HD ARG 9 -14.815 -2.428 -6.977 60 HE ARG 9 HE ARG 9 -14.331 0.072 -8.095 61 HH11 ARG 9 1HH1 ARG 9 -16.987 -2.149 -7.733 62 HH12 ARG 9 2HH1 ARG 9 -18.194 -0.907 -7.714 63 HH21 ARG 9 1HH2 ARG 9 -15.910 1.716 -8.071 64 HH22 ARG 9 2HH2 ARG 9 -17.581 1.292 -7.907 65 H GLY 10 H GLY 10 -8.672 -3.060 -6.111 66 HA2 GLY 10 2HA GLY 10 -6.776 -3.120 -7.444 67 HA3 GLY 10 3HA GLY 10 -7.791 -2.826 -8.848 68 H ALA 11 H ALA 11 -8.013 -0.721 -6.103 69 HA ALA 11 HA ALA 11 -7.241 1.534 -7.705 70 HB1 ALA 11 1HB ALA 11 -7.844 1.462 -4.753 71 HB2 ALA 11 2HB ALA 11 -7.846 2.876 -5.807 72 HB3 ALA 11 3HB ALA 11 -9.062 1.617 -6.020 73 H LYS 12 H LYS 12 -5.413 2.761 -7.579 74 HA LYS 12 HA LYS 12 -3.175 1.580 -6.099 75 HB2 LYS 12 1HB LYS 12 -3.289 3.494 -8.437 76 HB3 LYS 12 2HB LYS 12 -1.789 3.081 -7.593 77 HG2 LYS 12 1HG LYS 12 -2.572 0.610 -8.110 78 HG3 LYS 12 2HG LYS 12 -3.460 1.428 -9.408 79 HD2 LYS 12 1HD LYS 12 -1.590 1.910 -10.577 80 HD3 LYS 12 2HD LYS 12 -0.659 2.273 -9.112 81 HE2 LYS 12 1HE LYS 12 0.131 0.161 -8.915 82 HE3 LYS 12 2HE LYS 12 -1.389 -0.557 -9.471 83 HZ1 LYS 12 3HZ LYS 12 -0.153 0.842 -11.594 84 HZ2 LYS 12 1HZ LYS 12 -0.547 -0.801 -11.489 85 HZ3 LYS 12 2HZ LYS 12 0.947 -0.252 -10.919 86 H CYS 13 H CYS 13 -1.620 3.026 -5.068 87 HA CYS 13 HA CYS 13 -2.980 5.316 -3.826 88 HB2 CYS 13 1HB CYS 13 -0.836 3.435 -2.900 89 HB3 CYS 13 2HB CYS 13 -1.008 5.027 -2.143 90 HA PRO 14 HA PRO 14 -0.202 8.241 -5.550 91 HB2 PRO 14 1HB PRO 14 0.133 10.004 -3.482 92 HB3 PRO 14 2HB PRO 14 -1.360 9.862 -4.407 93 HG2 PRO 14 1HG PRO 14 -0.638 8.644 -1.763 94 HG3 PRO 14 2HG PRO 14 -2.161 9.476 -2.258 95 HD2 PRO 14 1HD PRO 14 -1.946 6.773 -2.123 96 HD3 PRO 14 2HD PRO 14 -2.958 7.593 -3.323 97 H ASN 15 H ASN 15 1.864 9.598 -4.812 98 HA ASN 15 HA ASN 15 3.886 7.631 -4.251 99 HB2 ASN 15 1HB ASN 15 4.174 10.624 -4.638 100 HB3 ASN 15 2HB ASN 15 5.475 9.427 -4.702 101 HD21 ASN 15 1HD2 ASN 15 3.701 11.317 -6.589 102 HD22 ASN 15 2HD2 ASN 15 3.636 10.369 -8.032 103 H CYS 16 H CYS 16 5.730 8.318 -2.726 104 HA CYS 16 HA CYS 16 6.476 8.704 -0.611 105 HB2 CYS 16 1HB CYS 16 5.466 10.993 -1.163 106 HB3 CYS 16 2HB CYS 16 4.093 10.492 -0.163 107 H LEU 17 H LEU 17 4.047 6.875 -1.348 108 HA LEU 17 HA LEU 17 3.500 6.115 1.437 109 HB2 LEU 17 1HB LEU 17 1.594 7.369 0.236 110 HB3 LEU 17 2HB LEU 17 1.411 5.876 -0.700 111 HG LEU 17 HG LEU 17 1.075 4.673 1.492 112 HD11 LEU 17 1HD1 LEU 17 2.043 6.270 3.004 113 HD12 LEU 17 2HD1 LEU 17 0.331 6.091 3.383 114 HD13 LEU 17 3HD1 LEU 17 0.893 7.507 2.498 115 HD21 LEU 17 3HD2 LEU 17 -1.250 5.295 1.651 116 HD22 LEU 17 1HD2 LEU 17 -0.758 5.300 -0.043 117 HD23 LEU 17 2HD2 LEU 17 -0.933 6.823 0.829 118 H CYS 18 H CYS 18 2.831 3.859 1.684 119 HA CYS 18 HA CYS 18 3.867 2.151 -0.483 120 HB2 CYS 18 1HB CYS 18 4.065 1.670 2.496 121 HB3 CYS 18 2HB CYS 18 4.688 0.600 1.229 122 H CYS 19 H CYS 19 2.641 0.460 -1.111 123 HA CYS 19 HA CYS 19 0.036 0.153 0.203 124 HB2 CYS 19 1HB CYS 19 0.081 0.721 -2.209 125 HB3 CYS 19 2HB CYS 19 0.914 -0.810 -2.528 126 H GLY 20 H GLY 20 0.032 -1.402 1.697 127 HA2 GLY 20 2HA GLY 20 1.846 -3.571 1.763 128 HA3 GLY 20 3HA GLY 20 0.391 -3.418 2.736 129 H LYS 21 H LYS 21 1.722 -5.640 1.083 130 HA LYS 21 HA LYS 21 0.306 -6.396 -1.120 131 HB2 LYS 21 1HB LYS 21 2.181 -7.681 -0.204 132 HB3 LYS 21 2HB LYS 21 1.169 -8.194 1.154 133 HG2 LYS 21 1HG LYS 21 -0.100 -9.630 -0.139 134 HG3 LYS 21 2HG LYS 21 0.312 -8.787 -1.644 135 HD2 LYS 21 1HD LYS 21 2.642 -9.593 -1.439 136 HD3 LYS 21 2HD LYS 21 2.171 -10.494 0.013 137 HE2 LYS 21 1HE LYS 21 1.980 -12.149 -1.570 138 HE3 LYS 21 2HE LYS 21 0.337 -11.491 -1.583 139 HZ1 LYS 21 3HZ LYS 21 0.581 -10.688 -3.647 140 HZ2 LYS 21 1HZ LYS 21 1.843 -11.809 -3.767 141 HZ3 LYS 21 2HZ LYS 21 2.179 -10.194 -3.398 142 H TYR 22 H TYR 22 -0.784 -6.385 2.195 143 HA TYR 22 HA TYR 22 -3.182 -7.893 1.622 144 HB2 TYR 22 1HB TYR 22 -2.367 -6.340 4.094 145 HB3 TYR 22 2HB TYR 22 -3.764 -7.410 3.974 146 HD1 TYR 22 2HD TYR 22 -2.991 -9.824 2.831 147 HD2 TYR 22 1HD TYR 22 -0.632 -7.283 5.296 148 HE1 TYR 22 2HE TYR 22 -1.610 -11.752 3.487 149 HE2 TYR 22 1HE TYR 22 0.757 -9.202 5.958 150 HH TYR 22 HH TYR 22 1.030 -11.407 5.832 151 H GLY 23 H GLY 23 -2.881 -5.595 -0.006 152 HA2 GLY 23 2HA GLY 23 -3.983 -3.690 -0.686 153 HA3 GLY 23 3HA GLY 23 -5.395 -4.519 -0.050 154 H PHE 24 H PHE 24 -2.586 -3.214 1.678 155 HA PHE 24 HA PHE 24 -4.371 -1.268 2.971 156 HB2 PHE 24 1HB PHE 24 -3.911 -3.310 4.400 157 HB3 PHE 24 2HB PHE 24 -2.222 -2.802 4.438 158 HD1 PHE 24 2HD PHE 24 -1.662 -0.515 5.379 159 HD2 PHE 24 1HD PHE 24 -5.451 -2.381 5.903 160 HE1 PHE 24 2HE PHE 24 -2.125 0.970 7.283 161 HE2 PHE 24 1HE PHE 24 -5.921 -0.898 7.809 162 HZ PHE 24 HZ PHE 24 -4.257 0.779 8.503 163 H CYS 25 H CYS 25 -3.651 0.617 2.194 164 HA CYS 25 HA CYS 25 -0.814 1.064 1.766 165 HB2 CYS 25 1HB CYS 25 -3.322 2.585 1.147 166 HB3 CYS 25 2HB CYS 25 -1.751 3.399 1.073 167 H GLY 26 H GLY 26 0.493 1.945 3.223 168 HA2 GLY 26 2HA GLY 26 -0.561 3.908 5.117 169 HA3 GLY 26 3HA GLY 26 0.155 2.451 5.792 170 H SER 27 H SER 27 1.685 3.860 6.837 171 HA SER 27 HA SER 27 3.906 4.561 5.045 172 HB2 SER 27 1HB SER 27 2.564 6.596 5.769 173 HB3 SER 27 2HB SER 27 3.120 6.260 7.417 174 HG SER 27 HG SER 27 4.450 7.772 6.231 175 H GLY 28 H GLY 28 5.813 5.312 6.740 176 HA2 GLY 28 2HA GLY 28 7.287 4.629 8.377 177 HA3 GLY 28 3HA GLY 28 5.975 3.715 9.107 178 H ASP 29 H ASP 29 8.643 2.814 8.935 179 HA ASP 29 HA ASP 29 9.106 1.090 6.758 180 HB2 ASP 29 1HB ASP 29 10.676 -0.084 8.392 181 HB3 ASP 29 2HB ASP 29 10.976 1.634 8.099 182 HD2 ASP 29 HD ASP 29 9.967 2.489 11.344 183 H ALA 30 H ALA 30 6.948 0.866 9.380 184 HA ALA 30 HA ALA 30 6.806 -1.904 9.784 185 HB1 ALA 30 1HB ALA 30 4.384 -1.347 10.457 186 HB2 ALA 30 2HB ALA 30 5.701 -0.618 11.377 187 HB3 ALA 30 3HB ALA 30 4.845 0.330 10.161 188 H TYR 31 H TYR 31 5.446 0.152 7.299 189 HA TYR 31 HA TYR 31 4.264 -2.236 6.038 190 HB2 TYR 31 1HB TYR 31 3.365 0.652 5.844 191 HB3 TYR 31 2HB TYR 31 2.669 -0.687 4.927 192 HD1 TYR 31 1HD TYR 31 2.338 -2.829 6.800 193 HD2 TYR 31 2HD TYR 31 1.808 1.347 7.420 194 HE1 TYR 31 1HE TYR 31 0.767 -3.306 8.631 195 HE2 TYR 31 2HE TYR 31 0.236 0.881 9.253 196 HH TYR 31 HH TYR 31 -0.305 -0.902 10.806 197 H CYS 32 H CYS 32 6.507 0.316 5.775 198 HA CYS 32 HA CYS 32 6.689 0.167 2.875 199 HB2 CYS 32 1HB CYS 32 7.985 1.843 4.999 200 HB3 CYS 32 2HB CYS 32 8.680 1.778 3.371 201 H GLY 33 H GLY 33 8.221 -1.141 5.686 202 HA2 GLY 33 2HA GLY 33 10.751 -1.777 4.679 203 HA3 GLY 33 3HA GLY 33 9.915 -2.666 5.944 204 H ALA 34 H ALA 34 11.576 -3.941 4.136 205 HA ALA 34 HA ALA 34 10.020 -5.080 1.998 206 HB1 ALA 34 1HB ALA 34 12.196 -6.703 2.229 207 HB2 ALA 34 2HB ALA 34 12.134 -5.222 1.273 208 HB3 ALA 34 3HB ALA 34 12.800 -5.190 2.906 209 H GLY 35 H GLY 35 8.456 -6.501 2.403 210 HA2 GLY 35 2HA GLY 35 8.668 -9.030 3.270 211 HA3 GLY 35 3HA GLY 35 8.536 -8.155 4.789 212 H SER 36 H SER 36 6.784 -6.131 3.374 213 HA SER 36 HA SER 36 4.365 -7.732 2.971 214 HB2 SER 36 1HB SER 36 4.329 -7.149 5.339 215 HB3 SER 36 2HB SER 36 4.593 -5.441 4.938 216 HG SER 36 HG SER 36 2.340 -6.983 4.153 217 H CYS 37 H CYS 37 6.336 -5.733 1.576 218 HA CYS 37 HA CYS 37 4.452 -3.715 0.655 219 HB2 CYS 37 1HB CYS 37 6.902 -3.272 1.175 220 HB3 CYS 37 2HB CYS 37 7.273 -4.135 -0.327 221 H GLN 38 H GLN 38 3.470 -3.692 -1.292 222 HA GLN 38 HA GLN 38 4.171 -5.805 -3.216 223 HB2 GLN 38 1HB GLN 38 2.176 -6.540 -2.077 224 HB3 GLN 38 2HB GLN 38 1.404 -4.968 -2.341 225 HG2 GLN 38 1HG GLN 38 2.169 -5.930 -4.882 226 HG3 GLN 38 2HG GLN 38 1.406 -7.273 -4.019 227 HE21 GLN 38 1HE2 GLN 38 -0.647 -6.590 -2.811 228 HE22 GLN 38 2HE2 GLN 38 -1.750 -5.608 -3.705 229 H SER 39 H SER 39 2.345 -2.779 -2.792 230 HA SER 39 HA SER 39 3.243 -1.978 -5.480 231 HB2 SER 39 1HB SER 39 0.961 -2.338 -5.841 232 HB3 SER 39 2HB SER 39 0.523 -1.758 -4.224 233 HG SER 39 HG SER 39 0.056 -0.015 -5.346 234 H GLN 40 H GLN 40 3.483 0.316 -5.808 235 HA GLN 40 HA GLN 40 4.380 2.328 -5.236 236 HB2 GLN 40 1HB GLN 40 2.277 1.897 -3.134 237 HB3 GLN 40 2HB GLN 40 3.311 3.334 -3.086 238 HG2 GLN 40 1HG GLN 40 1.637 4.220 -4.307 239 HG3 GLN 40 2HG GLN 40 2.536 3.471 -5.633 240 HE21 GLN 40 1HE2 GLN 40 0.964 2.925 -7.010 241 HE22 GLN 40 2HE2 GLN 40 -0.364 1.885 -6.636 242 H CYS 41 H CYS 41 6.044 0.286 -4.604 243 HA CYS 41 HA CYS 41 6.916 0.478 -1.861 244 HB2 CYS 41 1HB CYS 41 7.982 -0.940 -4.297 245 HB3 CYS 41 2HB CYS 41 8.840 -0.952 -2.747 246 H ARG 42 H ARG 42 7.068 2.935 -2.264 247 HA ARG 42 HA ARG 42 9.839 3.608 -2.341 248 HB2 ARG 42 1HB ARG 42 9.121 3.459 -4.801 249 HB3 ARG 42 2HB ARG 42 8.179 4.923 -4.481 250 HG2 ARG 42 1HG ARG 42 9.980 6.254 -4.500 251 HG3 ARG 42 2HG ARG 42 10.964 5.085 -3.603 252 HD2 ARG 42 1HD ARG 42 11.652 3.971 -5.513 253 HD3 ARG 42 2HD ARG 42 10.243 4.506 -6.439 254 HE ARG 42 HE ARG 42 12.743 5.866 -6.185 255 HH11 ARG 42 1HH1 ARG 42 9.326 6.320 -6.670 256 HH12 ARG 42 2HH1 ARG 42 9.512 7.830 -7.498 257 HH21 ARG 42 1HH2 ARG 42 13.001 7.853 -7.273 258 HH22 ARG 42 2HH2 ARG 42 11.603 8.702 -7.841 259 H GLY 43 H GLY 43 7.375 3.858 -0.686 260 HA2 GLY 43 2HA GLY 43 6.612 6.603 -0.620 261 HA3 GLY 43 3HA GLY 43 6.302 5.410 0.633 262 H CYS 44 H CYS 44 6.777 7.694 1.693 263 HA CYS 44 HA CYS 44 9.642 8.046 2.146 264 HB2 CYS 44 1HB CYS 44 7.393 9.691 3.302 265 HB3 CYS 44 2HB CYS 44 9.097 10.146 3.142 Start of MODEL 12 1 H1 ALA 1 H ALA 1 -3.258 5.771 6.048 2 HA ALA 1 HA ALA 1 -4.251 3.750 6.644 3 HB1 ALA 1 1HB ALA 1 -5.161 5.128 8.682 4 HB2 ALA 1 2HB ALA 1 -6.664 5.094 7.760 5 HB3 ALA 1 3HB ALA 1 -5.889 3.585 8.240 6 H GLN 2 H GLN 2 -4.434 3.521 4.383 7 HA GLN 2 HA GLN 2 -7.190 3.765 3.414 8 HB2 GLN 2 1HB GLN 2 -6.206 4.396 1.145 9 HB3 GLN 2 2HB GLN 2 -6.219 5.651 2.393 10 HG2 GLN 2 1HG GLN 2 -3.772 4.041 2.358 11 HG3 GLN 2 2HG GLN 2 -4.066 4.956 0.872 12 HE21 GLN 2 1HE2 GLN 2 -3.991 7.176 0.903 13 HE22 GLN 2 2HE2 GLN 2 -3.391 8.078 2.248 14 H ARG 3 H ARG 3 -7.820 2.208 1.910 15 HA ARG 3 HA ARG 3 -6.098 -0.157 1.857 16 HB2 ARG 3 1HB ARG 3 -9.040 0.226 1.276 17 HB3 ARG 3 2HB ARG 3 -8.189 -1.310 1.065 18 HG2 ARG 3 1HG ARG 3 -9.151 -1.561 3.149 19 HG3 ARG 3 2HG ARG 3 -7.513 -1.011 3.541 20 HD2 ARG 3 1HD ARG 3 -9.318 1.229 3.134 21 HD3 ARG 3 2HD ARG 3 -9.903 0.129 4.390 22 HE ARG 3 HE ARG 3 -7.120 0.830 4.645 23 HH11 ARG 3 1HH1 ARG 3 -10.397 1.693 5.444 24 HH12 ARG 3 2HH1 ARG 3 -9.950 2.617 6.840 25 HH21 ARG 3 1HH2 ARG 3 -6.520 2.045 6.480 26 HH22 ARG 3 2HH2 ARG 3 -7.746 2.819 7.427 27 H CYS 4 H CYS 4 -5.502 -1.196 -0.027 28 HA CYS 4 HA CYS 4 -6.259 0.022 -2.577 29 HB2 CYS 4 1HB CYS 4 -3.812 -0.160 -3.274 30 HB3 CYS 4 2HB CYS 4 -4.245 1.183 -2.200 31 H GLY 5 H GLY 5 -4.812 -1.359 -4.335 32 HA2 GLY 5 2HA GLY 5 -4.577 -3.391 -5.379 33 HA3 GLY 5 3HA GLY 5 -4.432 -4.104 -3.780 34 H ASP 6 H ASP 6 -5.651 -5.915 -4.321 35 HA ASP 6 HA ASP 6 -8.146 -5.903 -5.577 36 HB2 ASP 6 1HB ASP 6 -6.440 -7.829 -4.549 37 HB3 ASP 6 2HB ASP 6 -7.878 -7.971 -3.530 38 HD2 ASP 6 HD ASP 6 -9.330 -9.838 -5.990 39 H GLN 7 H GLN 7 -7.243 -4.991 -2.390 40 HA GLN 7 HA GLN 7 -9.858 -5.321 -1.232 41 HB2 GLN 7 1HB GLN 7 -7.260 -4.125 -0.315 42 HB3 GLN 7 2HB GLN 7 -8.750 -3.836 0.599 43 HG2 GLN 7 1HG GLN 7 -7.403 -5.713 1.479 44 HG3 GLN 7 2HG GLN 7 -9.042 -6.174 1.000 45 HE21 GLN 7 1HE2 GLN 7 -5.725 -6.733 0.572 46 HE22 GLN 7 2HE2 GLN 7 -5.840 -7.911 -0.686 47 H ALA 8 H ALA 8 -8.691 -3.222 -3.455 48 HA ALA 8 HA ALA 8 -10.696 -1.204 -2.737 49 HB1 ALA 8 1HB ALA 8 -7.982 -0.432 -3.781 50 HB2 ALA 8 2HB ALA 8 -9.250 0.624 -3.155 51 HB3 ALA 8 3HB ALA 8 -8.383 -0.457 -2.063 52 H ARG 9 H ARG 9 -10.771 -3.375 -4.635 53 HA ARG 9 HA ARG 9 -11.409 -3.800 -6.776 54 HB2 ARG 9 1HB ARG 9 -12.909 -1.803 -6.133 55 HB3 ARG 9 2HB ARG 9 -11.825 -0.846 -7.154 56 HG2 ARG 9 1HG ARG 9 -12.703 -1.629 -9.057 57 HG3 ARG 9 2HG ARG 9 -12.805 -3.284 -8.432 58 HD2 ARG 9 1HD ARG 9 -14.958 -3.056 -7.832 59 HD3 ARG 9 2HD ARG 9 -14.669 -1.455 -7.135 60 HE ARG 9 HE ARG 9 -14.654 -1.418 -9.995 61 HH11 ARG 9 1HH1 ARG 9 -16.703 -1.399 -7.180 62 HH12 ARG 9 2HH1 ARG 9 -18.017 -0.604 -7.981 63 HH21 ARG 9 1HH2 ARG 9 -16.377 -0.371 -11.061 64 HH22 ARG 9 2HH2 ARG 9 -17.831 -0.021 -10.189 65 H GLY 10 H GLY 10 -8.611 -3.183 -6.193 66 HA2 GLY 10 2HA GLY 10 -6.707 -3.229 -7.517 67 HA3 GLY 10 3HA GLY 10 -7.714 -2.912 -8.922 68 H ALA 11 H ALA 11 -7.979 -0.835 -6.169 69 HA ALA 11 HA ALA 11 -7.166 1.433 -7.732 70 HB1 ALA 11 1HB ALA 11 -9.022 1.502 -6.083 71 HB2 ALA 11 2HB ALA 11 -7.829 1.338 -4.794 72 HB3 ALA 11 3HB ALA 11 -7.809 2.759 -5.838 73 H LYS 12 H LYS 12 -5.335 2.645 -7.569 74 HA LYS 12 HA LYS 12 -3.133 1.450 -6.045 75 HB2 LYS 12 1HB LYS 12 -3.111 3.465 -8.306 76 HB3 LYS 12 2HB LYS 12 -1.671 2.813 -7.509 77 HG2 LYS 12 1HG LYS 12 -1.981 0.674 -8.403 78 HG3 LYS 12 2HG LYS 12 -3.667 1.011 -8.830 79 HD2 LYS 12 1HD LYS 12 -1.686 2.804 -10.078 80 HD3 LYS 12 2HD LYS 12 -1.596 1.107 -10.580 81 HE2 LYS 12 1HE LYS 12 -4.225 1.387 -10.789 82 HE3 LYS 12 2HE LYS 12 -3.783 3.090 -10.965 83 HZ1 LYS 12 3HZ LYS 12 -3.871 2.116 -13.119 84 HZ2 LYS 12 1HZ LYS 12 -2.869 0.832 -12.659 85 HZ3 LYS 12 2HZ LYS 12 -2.241 2.398 -12.763 86 H CYS 13 H CYS 13 -1.577 2.906 -5.004 87 HA CYS 13 HA CYS 13 -2.964 5.181 -3.761 88 HB2 CYS 13 1HB CYS 13 -0.810 3.312 -2.831 89 HB3 CYS 13 2HB CYS 13 -0.999 4.899 -2.068 90 HA PRO 14 HA PRO 14 -0.197 8.134 -5.456 91 HB2 PRO 14 1HB PRO 14 0.113 9.892 -3.376 92 HB3 PRO 14 2HB PRO 14 -1.374 9.742 -4.312 93 HG2 PRO 14 1HG PRO 14 -0.660 8.517 -1.668 94 HG3 PRO 14 2HG PRO 14 -2.184 9.339 -2.170 95 HD2 PRO 14 1HD PRO 14 -1.949 6.637 -2.046 96 HD3 PRO 14 2HD PRO 14 -2.961 7.456 -3.248 97 H ASN 15 H ASN 15 1.855 9.502 -4.701 98 HA ASN 15 HA ASN 15 3.889 7.550 -4.138 99 HB2 ASN 15 1HB ASN 15 4.007 10.528 -4.670 100 HB3 ASN 15 2HB ASN 15 5.437 9.519 -4.416 101 HD21 ASN 15 1HD2 ASN 15 5.098 7.327 -5.794 102 HD22 ASN 15 2HD2 ASN 15 4.840 7.641 -7.473 103 H CYS 16 H CYS 16 5.717 8.237 -2.596 104 HA CYS 16 HA CYS 16 6.447 8.615 -0.475 105 HB2 CYS 16 1HB CYS 16 5.427 10.899 -1.019 106 HB3 CYS 16 2HB CYS 16 4.050 10.384 -0.029 107 H LEU 17 H LEU 17 4.033 6.775 -1.238 108 HA LEU 17 HA LEU 17 3.473 5.994 1.537 109 HB2 LEU 17 1HB LEU 17 1.566 7.245 0.332 110 HB3 LEU 17 2HB LEU 17 1.400 5.755 -0.616 111 HG LEU 17 HG LEU 17 1.051 4.534 1.562 112 HD11 LEU 17 1HD1 LEU 17 0.450 5.794 3.515 113 HD12 LEU 17 2HD1 LEU 17 0.664 7.317 2.651 114 HD13 LEU 17 3HD1 LEU 17 2.060 6.292 2.990 115 HD21 LEU 17 3HD2 LEU 17 -0.904 6.675 0.736 116 HD22 LEU 17 1HD2 LEU 17 -1.290 5.321 1.798 117 HD23 LEU 17 2HD2 LEU 17 -0.814 5.022 0.126 118 H CYS 18 H CYS 18 2.812 3.733 1.765 119 HA CYS 18 HA CYS 18 3.874 2.044 -0.405 120 HB2 CYS 18 1HB CYS 18 4.054 1.545 2.573 121 HB3 CYS 18 2HB CYS 18 4.693 0.488 1.303 122 H CYS 19 H CYS 19 2.662 0.352 -1.053 123 HA CYS 19 HA CYS 19 0.051 0.017 0.245 124 HB2 CYS 19 1HB CYS 19 0.103 0.613 -2.161 125 HB3 CYS 19 2HB CYS 19 0.944 -0.911 -2.492 126 H GLY 20 H GLY 20 0.041 -1.559 1.716 127 HA2 GLY 20 2HA GLY 20 1.872 -3.718 1.764 128 HA3 GLY 20 3HA GLY 20 0.413 -3.583 2.735 129 H LYS 21 H LYS 21 1.760 -5.779 1.061 130 HA LYS 21 HA LYS 21 0.354 -6.517 -1.154 131 HB2 LYS 21 1HB LYS 21 2.246 -7.783 -0.175 132 HB3 LYS 21 2HB LYS 21 1.158 -8.380 1.088 133 HG2 LYS 21 1HG LYS 21 -0.216 -9.494 -0.608 134 HG3 LYS 21 2HG LYS 21 0.890 -8.911 -1.865 135 HD2 LYS 21 1HD LYS 21 2.749 -10.123 -0.721 136 HD3 LYS 21 2HD LYS 21 1.549 -10.801 0.393 137 HE2 LYS 21 1HE LYS 21 0.766 -12.277 -1.127 138 HE3 LYS 21 2HE LYS 21 0.885 -11.108 -2.450 139 HZ1 LYS 21 3HZ LYS 21 2.457 -12.711 -2.973 140 HZ2 LYS 21 1HZ LYS 21 2.983 -12.883 -1.374 141 HZ3 LYS 21 2HZ LYS 21 3.390 -11.497 -2.253 142 H TYR 22 H TYR 22 -0.745 -6.551 2.157 143 HA TYR 22 HA TYR 22 -3.137 -8.060 1.558 144 HB2 TYR 22 1HB TYR 22 -2.562 -6.479 4.069 145 HB3 TYR 22 2HB TYR 22 -3.673 -7.836 3.876 146 HD1 TYR 22 2HD TYR 22 -2.323 -9.980 2.724 147 HD2 TYR 22 1HD TYR 22 -0.707 -7.034 5.333 148 HE1 TYR 22 2HE TYR 22 -0.564 -11.558 3.406 149 HE2 TYR 22 1HE TYR 22 1.059 -8.602 6.021 150 HH TYR 22 HH TYR 22 1.632 -10.841 6.027 151 H GLY 23 H GLY 23 -2.842 -5.742 -0.039 152 HA2 GLY 23 2HA GLY 23 -3.948 -3.833 -0.697 153 HA3 GLY 23 3HA GLY 23 -5.360 -4.674 -0.073 154 H PHE 24 H PHE 24 -2.558 -3.385 1.677 155 HA PHE 24 HA PHE 24 -4.354 -1.464 2.997 156 HB2 PHE 24 1HB PHE 24 -3.810 -3.569 4.364 157 HB3 PHE 24 2HB PHE 24 -2.171 -2.923 4.475 158 HD1 PHE 24 2HD PHE 24 -5.694 -2.237 5.340 159 HD2 PHE 24 1HD PHE 24 -1.617 -1.192 5.974 160 HE1 PHE 24 2HE PHE 24 -6.353 -0.845 7.258 161 HE2 PHE 24 1HE PHE 24 -2.270 0.202 7.893 162 HZ PHE 24 HZ PHE 24 -4.640 0.377 8.536 163 H CYS 25 H CYS 25 -3.648 0.433 2.228 164 HA CYS 25 HA CYS 25 -0.813 0.906 1.813 165 HB2 CYS 25 1HB CYS 25 -3.333 2.410 1.195 166 HB3 CYS 25 2HB CYS 25 -1.767 3.237 1.132 167 H GLY 26 H GLY 26 0.482 1.787 3.281 168 HA2 GLY 26 2HA GLY 26 -0.594 3.729 5.184 169 HA3 GLY 26 3HA GLY 26 0.127 2.273 5.852 170 H SER 27 H SER 27 1.644 3.683 6.914 171 HA SER 27 HA SER 27 3.867 4.413 5.137 172 HB2 SER 27 1HB SER 27 2.508 6.434 5.874 173 HB3 SER 27 2HB SER 27 3.063 6.086 7.520 174 HG SER 27 HG SER 27 4.688 6.679 5.269 175 H GLY 28 H GLY 28 5.763 5.160 6.846 176 HA2 GLY 28 2HA GLY 28 7.237 4.473 8.481 177 HA3 GLY 28 3HA GLY 28 5.926 3.548 9.200 178 H ASP 29 H ASP 29 8.600 2.661 9.030 179 HA ASP 29 HA ASP 29 9.080 0.954 6.844 180 HB2 ASP 29 1HB ASP 29 10.211 1.364 9.543 181 HB3 ASP 29 2HB ASP 29 10.440 -0.254 8.868 182 HD2 ASP 29 HD ASP 29 12.974 0.863 6.879 183 H ALA 30 H ALA 30 6.914 0.701 9.459 184 HA ALA 30 HA ALA 30 6.781 -2.069 9.845 185 HB1 ALA 30 1HB ALA 30 5.549 -1.082 11.452 186 HB2 ALA 30 2HB ALA 30 5.034 0.236 10.399 187 HB3 ALA 30 3HB ALA 30 4.232 -1.332 10.306 188 H TYR 31 H TYR 31 5.418 -0.007 7.364 189 HA TYR 31 HA TYR 31 4.265 -2.396 6.080 190 HB2 TYR 31 1HB TYR 31 3.340 0.483 5.915 191 HB3 TYR 31 2HB TYR 31 2.669 -0.844 4.965 192 HD1 TYR 31 1HD TYR 31 1.632 -2.822 6.231 193 HD2 TYR 31 2HD TYR 31 2.463 0.934 8.048 194 HE1 TYR 31 1HE TYR 31 0.041 -3.349 8.031 195 HE2 TYR 31 2HE TYR 31 0.875 0.418 9.855 196 HH TYR 31 HH TYR 31 -0.497 -1.094 10.724 197 H CYS 32 H CYS 32 6.492 0.170 5.850 198 HA CYS 32 HA CYS 32 6.687 0.050 2.949 199 HB2 CYS 32 1HB CYS 32 7.965 1.709 5.096 200 HB3 CYS 32 2HB CYS 32 8.668 1.666 3.471 201 H GLY 33 H GLY 33 8.208 -1.285 5.752 202 HA2 GLY 33 2HA GLY 33 10.747 -1.895 4.755 203 HA3 GLY 33 3HA GLY 33 9.907 -2.806 6.000 204 H ALA 34 H ALA 34 11.589 -4.040 4.179 205 HA ALA 34 HA ALA 34 10.050 -5.160 2.018 206 HB1 ALA 34 1HB ALA 34 12.810 -5.646 3.085 207 HB2 ALA 34 2HB ALA 34 12.104 -6.687 1.850 208 HB3 ALA 34 3HB ALA 34 12.325 -4.966 1.532 209 H GLY 35 H GLY 35 8.499 -6.602 2.393 210 HA2 GLY 35 2HA GLY 35 8.727 -9.141 3.223 211 HA3 GLY 35 3HA GLY 35 8.585 -8.291 4.756 212 H SER 36 H SER 36 6.822 -6.259 3.355 213 HA SER 36 HA SER 36 4.416 -7.874 2.932 214 HB2 SER 36 1HB SER 36 4.654 -7.095 5.376 215 HB3 SER 36 2HB SER 36 4.336 -5.468 4.746 216 HG SER 36 HG SER 36 2.327 -6.067 5.015 217 H CYS 37 H CYS 37 6.375 -5.850 1.558 218 HA CYS 37 HA CYS 37 4.479 -3.837 0.652 219 HB2 CYS 37 1HB CYS 37 6.929 -3.387 1.179 220 HB3 CYS 37 2HB CYS 37 7.303 -4.229 -0.334 221 H GLN 38 H GLN 38 3.505 -3.797 -1.300 222 HA GLN 38 HA GLN 38 4.226 -5.885 -3.243 223 HB2 GLN 38 1HB GLN 38 2.245 -6.664 -2.116 224 HB3 GLN 38 2HB GLN 38 1.449 -5.098 -2.350 225 HG2 GLN 38 1HG GLN 38 2.225 -6.020 -4.908 226 HG3 GLN 38 2HG GLN 38 1.462 -7.373 -4.061 227 HE21 GLN 38 1HE2 GLN 38 -0.592 -6.709 -2.847 228 HE22 GLN 38 2HE2 GLN 38 -1.697 -5.717 -3.731 229 H SER 39 H SER 39 2.374 -2.882 -2.776 230 HA SER 39 HA SER 39 3.244 -2.044 -5.462 231 HB2 SER 39 1HB SER 39 0.963 -2.416 -5.808 232 HB3 SER 39 2HB SER 39 0.533 -1.860 -4.181 233 HG SER 39 HG SER 39 0.099 -0.385 -6.023 234 H GLN 40 H GLN 40 3.427 0.269 -5.767 235 HA GLN 40 HA GLN 40 4.330 2.276 -5.179 236 HB2 GLN 40 1HB GLN 40 2.448 1.912 -2.835 237 HB3 GLN 40 2HB GLN 40 3.228 3.436 -3.288 238 HG2 GLN 40 1HG GLN 40 1.190 1.885 -4.879 239 HG3 GLN 40 2HG GLN 40 0.981 3.457 -4.095 240 HE21 GLN 40 1HE2 GLN 40 0.535 2.856 -6.844 241 HE22 GLN 40 2HE2 GLN 40 1.626 3.825 -7.768 242 H CYS 41 H CYS 41 6.004 0.229 -4.563 243 HA CYS 41 HA CYS 41 6.885 0.402 -1.825 244 HB2 CYS 41 1HB CYS 41 7.950 -0.981 -4.282 245 HB3 CYS 41 2HB CYS 41 8.825 -0.998 -2.739 246 H ARG 42 H ARG 42 7.020 2.863 -2.185 247 HA ARG 42 HA ARG 42 9.786 3.558 -2.273 248 HB2 ARG 42 1HB ARG 42 9.068 3.448 -4.725 249 HB3 ARG 42 2HB ARG 42 8.087 4.880 -4.380 250 HG2 ARG 42 1HG ARG 42 10.494 5.654 -3.380 251 HG3 ARG 42 2HG ARG 42 10.983 4.625 -4.737 252 HD2 ARG 42 1HD ARG 42 9.309 5.939 -6.149 253 HD3 ARG 42 2HD ARG 42 9.250 7.079 -4.797 254 HE ARG 42 HE ARG 42 11.924 6.749 -5.390 255 HH11 ARG 42 1HH1 ARG 42 9.069 7.862 -7.043 256 HH12 ARG 42 2HH1 ARG 42 9.932 8.959 -8.068 257 HH21 ARG 42 1HH2 ARG 42 13.071 8.191 -6.733 258 HH22 ARG 42 2HH2 ARG 42 12.209 9.145 -7.892 259 H GLY 43 H GLY 43 7.335 3.759 -0.591 260 HA2 GLY 43 2HA GLY 43 6.545 6.492 -0.468 261 HA3 GLY 43 3HA GLY 43 6.267 5.275 0.770 262 H CYS 44 H CYS 44 6.740 7.592 1.813 263 HA CYS 44 HA CYS 44 9.605 7.949 2.252 264 HB2 CYS 44 1HB CYS 44 7.349 9.566 3.433 265 HB3 CYS 44 2HB CYS 44 9.050 10.034 3.282 Start of MODEL 13 1 H1 ALA 1 H ALA 1 -2.960 5.672 6.656 2 HA ALA 1 HA ALA 1 -4.228 3.786 6.800 3 HB1 ALA 1 1HB ALA 1 -6.487 4.164 8.015 4 HB2 ALA 1 2HB ALA 1 -4.980 4.440 8.888 5 HB3 ALA 1 3HB ALA 1 -5.890 5.808 8.247 6 H GLN 2 H GLN 2 -4.390 3.697 4.477 7 HA GLN 2 HA GLN 2 -7.163 3.995 3.574 8 HB2 GLN 2 1HB GLN 2 -6.229 4.703 1.313 9 HB3 GLN 2 2HB GLN 2 -6.184 5.909 2.608 10 HG2 GLN 2 1HG GLN 2 -3.756 4.365 2.612 11 HG3 GLN 2 2HG GLN 2 -4.063 5.045 1.008 12 HE21 GLN 2 1HE2 GLN 2 -3.359 5.741 4.324 13 HE22 GLN 2 2HE2 GLN 2 -3.010 7.421 4.115 14 H ARG 3 H ARG 3 -7.837 2.497 2.029 15 HA ARG 3 HA ARG 3 -6.138 0.121 1.858 16 HB2 ARG 3 1HB ARG 3 -9.070 0.470 1.187 17 HB3 ARG 3 2HB ARG 3 -8.183 -1.062 1.211 18 HG2 ARG 3 1HG ARG 3 -8.206 0.594 3.690 19 HG3 ARG 3 2HG ARG 3 -9.667 -0.304 3.245 20 HD2 ARG 3 1HD ARG 3 -7.120 -1.809 3.092 21 HD3 ARG 3 2HD ARG 3 -7.670 -1.349 4.710 22 HE ARG 3 HE ARG 3 -8.775 -3.376 3.057 23 HH11 ARG 3 1HH1 ARG 3 -9.625 -0.946 5.400 24 HH12 ARG 3 2HH1 ARG 3 -11.039 -1.783 5.949 25 HH21 ARG 3 1HH2 ARG 3 -10.634 -4.489 3.771 26 HH22 ARG 3 2HH2 ARG 3 -11.612 -3.800 5.022 27 H CYS 4 H CYS 4 -5.575 -0.847 -0.069 28 HA CYS 4 HA CYS 4 -6.377 0.459 -2.562 29 HB2 CYS 4 1HB CYS 4 -3.943 0.303 -3.311 30 HB3 CYS 4 2HB CYS 4 -4.354 1.604 -2.179 31 H GLY 5 H GLY 5 -4.947 -0.864 -4.387 32 HA2 GLY 5 2HA GLY 5 -4.752 -2.857 -5.512 33 HA3 GLY 5 3HA GLY 5 -4.556 -3.622 -3.942 34 H ASP 6 H ASP 6 -5.784 -5.421 -4.483 35 HA ASP 6 HA ASP 6 -8.310 -5.391 -5.676 36 HB2 ASP 6 1HB ASP 6 -7.141 -7.462 -5.553 37 HB3 ASP 6 2HB ASP 6 -7.006 -7.355 -3.793 38 HD2 ASP 6 HD ASP 6 -10.220 -8.963 -5.324 39 H GLN 7 H GLN 7 -7.333 -4.520 -2.505 40 HA GLN 7 HA GLN 7 -9.922 -4.892 -1.290 41 HB2 GLN 7 1HB GLN 7 -7.357 -3.596 -0.370 42 HB3 GLN 7 2HB GLN 7 -8.836 -3.572 0.603 43 HG2 GLN 7 1HG GLN 7 -7.826 -6.190 -0.406 44 HG3 GLN 7 2HG GLN 7 -7.009 -5.416 0.959 45 HE21 GLN 7 1HE2 GLN 7 -7.863 -7.574 1.822 46 HE22 GLN 7 2HE2 GLN 7 -9.399 -7.511 2.609 47 H ALA 8 H ALA 8 -8.837 -2.760 -3.505 48 HA ALA 8 HA ALA 8 -10.816 -0.759 -2.694 49 HB1 ALA 8 1HB ALA 8 -8.059 -0.015 -3.662 50 HB2 ALA 8 2HB ALA 8 -9.350 1.087 -3.183 51 HB3 ALA 8 3HB ALA 8 -8.587 0.049 -1.979 52 H ARG 9 H ARG 9 -10.921 -2.864 -4.651 53 HA ARG 9 HA ARG 9 -11.572 -3.227 -6.799 54 HB2 ARG 9 1HB ARG 9 -13.071 -1.259 -6.090 55 HB3 ARG 9 2HB ARG 9 -11.989 -0.261 -7.074 56 HG2 ARG 9 1HG ARG 9 -12.827 -1.008 -9.020 57 HG3 ARG 9 2HG ARG 9 -13.009 -2.663 -8.415 58 HD2 ARG 9 1HD ARG 9 -14.921 -1.569 -6.951 59 HD3 ARG 9 2HD ARG 9 -14.894 -0.365 -8.247 60 HE ARG 9 HE ARG 9 -15.869 -1.892 -9.645 61 HH11 ARG 9 1HH1 ARG 9 -14.603 -3.545 -6.855 62 HH12 ARG 9 2HH1 ARG 9 -15.328 -5.064 -7.264 63 HH21 ARG 9 1HH2 ARG 9 -16.829 -3.887 -10.194 64 HH22 ARG 9 2HH2 ARG 9 -16.593 -5.258 -9.163 65 H GLY 10 H GLY 10 -8.770 -2.638 -6.226 66 HA2 GLY 10 2HA GLY 10 -6.878 -2.650 -7.569 67 HA3 GLY 10 3HA GLY 10 -7.897 -2.283 -8.953 68 H ALA 11 H ALA 11 -8.115 -0.299 -6.125 69 HA ALA 11 HA ALA 11 -7.289 2.010 -7.629 70 HB1 ALA 11 1HB ALA 11 -7.953 3.293 -5.717 71 HB2 ALA 11 2HB ALA 11 -9.164 2.041 -5.995 72 HB3 ALA 11 3HB ALA 11 -7.981 1.850 -4.702 73 H LYS 12 H LYS 12 -5.375 3.024 -7.592 74 HA LYS 12 HA LYS 12 -3.238 1.840 -5.994 75 HB2 LYS 12 1HB LYS 12 -3.065 3.935 -8.173 76 HB3 LYS 12 2HB LYS 12 -1.715 3.042 -7.455 77 HG2 LYS 12 1HG LYS 12 -3.937 1.882 -9.138 78 HG3 LYS 12 2HG LYS 12 -2.252 2.133 -9.626 79 HD2 LYS 12 1HD LYS 12 -1.815 0.657 -7.438 80 HD3 LYS 12 2HD LYS 12 -3.428 0.058 -7.863 81 HE2 LYS 12 1HE LYS 12 -2.367 -0.097 -10.284 82 HE3 LYS 12 2HE LYS 12 -0.862 -0.170 -9.356 83 HZ1 LYS 12 3HZ LYS 12 -2.765 -1.909 -8.209 84 HZ2 LYS 12 1HZ LYS 12 -1.257 -2.281 -8.880 85 HZ3 LYS 12 2HZ LYS 12 -2.634 -2.242 -9.863 86 H CYS 13 H CYS 13 -1.644 3.278 -4.963 87 HA CYS 13 HA CYS 13 -2.997 5.563 -3.702 88 HB2 CYS 13 1HB CYS 13 -0.863 3.664 -2.790 89 HB3 CYS 13 2HB CYS 13 -1.029 5.250 -2.018 90 HA PRO 14 HA PRO 14 -0.203 8.490 -5.398 91 HB2 PRO 14 1HB PRO 14 0.135 10.235 -3.314 92 HB3 PRO 14 2HB PRO 14 -1.358 10.107 -4.244 93 HG2 PRO 14 1HG PRO 14 -0.648 8.865 -1.608 94 HG3 PRO 14 2HG PRO 14 -2.165 9.707 -2.101 95 HD2 PRO 14 1HD PRO 14 -1.960 7.001 -1.987 96 HD3 PRO 14 2HD PRO 14 -2.967 7.836 -3.183 97 H ASN 15 H ASN 15 1.863 9.839 -4.631 98 HA ASN 15 HA ASN 15 3.882 7.863 -4.100 99 HB2 ASN 15 1HB ASN 15 4.339 10.841 -4.274 100 HB3 ASN 15 2HB ASN 15 5.460 9.533 -4.670 101 HD21 ASN 15 1HD2 ASN 15 5.592 8.854 -6.700 102 HD22 ASN 15 2HD2 ASN 15 4.517 9.304 -7.976 103 H CYS 16 H CYS 16 5.720 8.512 -2.550 104 HA CYS 16 HA CYS 16 6.457 8.854 -0.425 105 HB2 CYS 16 1HB CYS 16 5.441 11.150 -0.922 106 HB3 CYS 16 2HB CYS 16 4.061 10.617 0.055 107 H LEU 17 H LEU 17 4.025 7.041 -1.219 108 HA LEU 17 HA LEU 17 3.493 6.191 1.541 109 HB2 LEU 17 1HB LEU 17 1.582 7.497 0.404 110 HB3 LEU 17 2HB LEU 17 1.382 6.039 -0.583 111 HG LEU 17 HG LEU 17 1.056 4.760 1.566 112 HD11 LEU 17 1HD1 LEU 17 0.780 7.531 2.718 113 HD12 LEU 17 2HD1 LEU 17 2.093 6.406 3.058 114 HD13 LEU 17 3HD1 LEU 17 0.447 6.013 3.550 115 HD21 LEU 17 3HD2 LEU 17 -0.789 5.463 0.078 116 HD22 LEU 17 1HD2 LEU 17 -0.937 6.954 1.010 117 HD23 LEU 17 2HD2 LEU 17 -1.261 5.398 1.776 118 H CYS 18 H CYS 18 2.808 3.932 1.713 119 HA CYS 18 HA CYS 18 3.817 2.296 -0.522 120 HB2 CYS 18 1HB CYS 18 4.041 1.720 2.438 121 HB3 CYS 18 2HB CYS 18 4.632 0.675 1.135 122 H CYS 19 H CYS 19 2.575 0.638 -1.201 123 HA CYS 19 HA CYS 19 -0.017 0.290 0.131 124 HB2 CYS 19 1HB CYS 19 0.004 0.973 -2.254 125 HB3 CYS 19 2HB CYS 19 0.810 -0.554 -2.654 126 H GLY 20 H GLY 20 -0.002 -1.332 1.553 127 HA2 GLY 20 2HA GLY 20 1.799 -3.514 1.481 128 HA3 GLY 20 3HA GLY 20 0.364 -3.398 2.489 129 H LYS 21 H LYS 21 1.646 -5.546 0.707 130 HA LYS 21 HA LYS 21 0.183 -6.190 -1.500 131 HB2 LYS 21 1HB LYS 21 2.094 -7.491 -0.502 132 HB3 LYS 21 2HB LYS 21 0.930 -8.201 0.627 133 HG2 LYS 21 1HG LYS 21 -0.353 -8.790 -1.614 134 HG3 LYS 21 2HG LYS 21 1.286 -8.680 -2.278 135 HD2 LYS 21 1HD LYS 21 1.404 -10.160 0.163 136 HD3 LYS 21 2HD LYS 21 0.106 -10.825 -0.845 137 HE2 LYS 21 1HE LYS 21 1.935 -12.028 -1.598 138 HE3 LYS 21 2HE LYS 21 1.872 -10.689 -2.752 139 HZ1 LYS 21 3HZ LYS 21 4.090 -10.786 -2.132 140 HZ2 LYS 21 1HZ LYS 21 3.742 -11.087 -0.504 141 HZ3 LYS 21 2HZ LYS 21 3.486 -9.545 -1.152 142 H TYR 22 H TYR 22 -0.844 -6.328 1.833 143 HA TYR 22 HA TYR 22 -3.264 -7.789 1.236 144 HB2 TYR 22 1HB TYR 22 -2.395 -6.357 3.761 145 HB3 TYR 22 2HB TYR 22 -3.799 -7.418 3.619 146 HD1 TYR 22 1HD TYR 22 -3.505 -9.850 3.242 147 HD2 TYR 22 2HD TYR 22 -0.194 -7.290 3.999 148 HE1 TYR 22 1HE TYR 22 -2.121 -11.811 3.783 149 HE2 TYR 22 2HE TYR 22 1.200 -9.242 4.541 150 HH TYR 22 HH TYR 22 0.170 -12.062 5.372 151 H GLY 23 H GLY 23 -2.979 -5.423 -0.289 152 HA2 GLY 23 2HA GLY 23 -4.077 -3.482 -0.860 153 HA3 GLY 23 3HA GLY 23 -5.485 -4.328 -0.235 154 H PHE 24 H PHE 24 -2.634 -3.134 1.504 155 HA PHE 24 HA PHE 24 -4.382 -1.238 2.923 156 HB2 PHE 24 1HB PHE 24 -3.849 -3.380 4.218 157 HB3 PHE 24 2HB PHE 24 -2.187 -2.791 4.289 158 HD1 PHE 24 1HD PHE 24 -1.872 -0.364 5.201 159 HD2 PHE 24 2HD PHE 24 -5.303 -2.779 5.915 160 HE1 PHE 24 1HE PHE 24 -2.410 0.992 7.183 161 HE2 PHE 24 2HE PHE 24 -5.847 -1.426 7.897 162 HZ PHE 24 HZ PHE 24 -4.400 0.463 8.533 163 H CYS 25 H CYS 25 -3.675 0.676 2.203 164 HA CYS 25 HA CYS 25 -0.843 1.138 1.744 165 HB2 CYS 25 1HB CYS 25 -3.363 2.679 1.222 166 HB3 CYS 25 2HB CYS 25 -1.792 3.499 1.158 167 H GLY 26 H GLY 26 0.486 1.965 3.213 168 HA2 GLY 26 2HA GLY 26 -0.538 3.850 5.198 169 HA3 GLY 26 3HA GLY 26 0.191 2.370 5.804 170 H SER 27 H SER 27 1.731 3.752 6.878 171 HA SER 27 HA SER 27 3.926 4.514 5.079 172 HB2 SER 27 1HB SER 27 2.588 6.523 5.880 173 HB3 SER 27 2HB SER 27 3.168 6.141 7.510 174 HG SER 27 HG SER 27 4.406 7.631 5.865 175 H GLY 28 H GLY 28 5.853 5.219 6.773 176 HA2 GLY 28 2HA GLY 28 7.352 4.490 8.365 177 HA3 GLY 28 3HA GLY 28 6.050 3.560 9.091 178 H ASP 29 H ASP 29 8.707 2.653 8.864 179 HA ASP 29 HA ASP 29 9.141 0.987 6.636 180 HB2 ASP 29 1HB ASP 29 10.404 1.515 9.187 181 HB3 ASP 29 2HB ASP 29 10.417 -0.218 8.828 182 HD2 ASP 29 HD ASP 29 12.322 0.421 5.865 183 H ALA 30 H ALA 30 7.003 0.703 9.267 184 HA ALA 30 HA ALA 30 6.854 -2.076 9.601 185 HB1 ALA 30 1HB ALA 30 5.292 0.239 10.372 186 HB2 ALA 30 2HB ALA 30 4.274 -1.157 10.013 187 HB3 ALA 30 3HB ALA 30 5.551 -1.284 11.223 188 H TYR 31 H TYR 31 5.473 0.053 7.188 189 HA TYR 31 HA TYR 31 4.269 -2.296 5.875 190 HB2 TYR 31 1HB TYR 31 3.383 0.600 5.753 191 HB3 TYR 31 2HB TYR 31 2.666 -0.720 4.826 192 HD1 TYR 31 2HD TYR 31 3.280 0.399 8.321 193 HD2 TYR 31 1HD TYR 31 0.929 -2.008 5.716 194 HE1 TYR 31 2HE TYR 31 1.738 -0.090 10.173 195 HE2 TYR 31 1HE TYR 31 -0.620 -2.503 7.562 196 HH TYR 31 HH TYR 31 -0.957 -2.345 9.775 197 H CYS 32 H CYS 32 6.519 0.257 5.656 198 HA CYS 32 HA CYS 32 6.673 0.178 2.751 199 HB2 CYS 32 1HB CYS 32 7.994 1.798 4.905 200 HB3 CYS 32 2HB CYS 32 8.672 1.774 3.268 201 H GLY 33 H GLY 33 8.236 -1.193 5.517 202 HA2 GLY 33 2HA GLY 33 10.751 -1.813 4.463 203 HA3 GLY 33 3HA GLY 33 9.931 -2.724 5.722 204 H ALA 34 H ALA 34 11.561 -3.977 3.881 205 HA ALA 34 HA ALA 34 9.979 -5.066 1.735 206 HB1 ALA 34 1HB ALA 34 12.762 -5.131 2.565 207 HB2 ALA 34 2HB ALA 34 12.186 -6.701 2.004 208 HB3 ALA 34 3HB ALA 34 12.056 -5.289 0.956 209 H GLY 35 H GLY 35 8.383 -6.446 2.174 210 HA2 GLY 35 2HA GLY 35 8.615 -9.007 2.998 211 HA3 GLY 35 3HA GLY 35 8.460 -8.139 4.518 212 H SER 36 H SER 36 6.712 -6.108 3.164 213 HA SER 36 HA SER 36 4.310 -7.708 2.663 214 HB2 SER 36 1HB SER 36 4.436 -7.089 5.112 215 HB3 SER 36 2HB SER 36 4.310 -5.395 4.610 216 HG SER 36 HG SER 36 2.243 -5.859 4.836 217 H CYS 37 H CYS 37 6.283 -5.641 1.375 218 HA CYS 37 HA CYS 37 4.398 -3.599 0.516 219 HB2 CYS 37 1HB CYS 37 6.828 -3.147 1.084 220 HB3 CYS 37 2HB CYS 37 7.239 -3.967 -0.432 221 H GLN 38 H GLN 38 3.405 -3.532 -1.418 222 HA GLN 38 HA GLN 38 4.120 -5.593 -3.397 223 HB2 GLN 38 1HB GLN 38 2.078 -6.331 -2.457 224 HB3 GLN 38 2HB GLN 38 1.398 -4.696 -2.468 225 HG2 GLN 38 1HG GLN 38 1.328 -4.725 -4.914 226 HG3 GLN 38 2HG GLN 38 2.003 -6.361 -4.902 227 HE21 GLN 38 1HE2 GLN 38 -0.698 -4.504 -3.553 228 HE22 GLN 38 2HE2 GLN 38 -1.866 -5.770 -3.693 229 H SER 39 H SER 39 2.360 -2.520 -2.998 230 HA SER 39 HA SER 39 3.461 -1.669 -5.594 231 HB2 SER 39 1HB SER 39 0.947 -2.277 -5.550 232 HB3 SER 39 2HB SER 39 0.752 -0.779 -4.624 233 HG SER 39 HG SER 39 0.694 -0.857 -7.135 234 H GLN 40 H GLN 40 3.728 0.631 -5.848 235 HA GLN 40 HA GLN 40 4.519 2.652 -5.168 236 HB2 GLN 40 1HB GLN 40 2.464 2.127 -3.017 237 HB3 GLN 40 2HB GLN 40 3.365 3.647 -3.135 238 HG2 GLN 40 1HG GLN 40 1.352 4.103 -4.207 239 HG3 GLN 40 2HG GLN 40 2.488 3.786 -5.525 240 HE21 GLN 40 1HE2 GLN 40 1.422 2.823 -7.096 241 HE22 GLN 40 2HE2 GLN 40 0.336 1.491 -6.920 242 H CYS 41 H CYS 41 6.167 0.560 -4.546 243 HA CYS 41 HA CYS 41 6.974 0.691 -1.782 244 HB2 CYS 41 1HB CYS 41 8.140 -0.647 -4.221 245 HB3 CYS 41 2HB CYS 41 8.907 -0.729 -2.625 246 H ARG 42 H ARG 42 7.134 3.156 -2.107 247 HA ARG 42 HA ARG 42 9.904 3.834 -2.106 248 HB2 ARG 42 1HB ARG 42 9.226 3.757 -4.583 249 HB3 ARG 42 2HB ARG 42 8.292 5.220 -4.235 250 HG2 ARG 42 1HG ARG 42 10.098 6.492 -4.420 251 HG3 ARG 42 2HG ARG 42 10.949 5.514 -3.212 252 HD2 ARG 42 1HD ARG 42 12.046 4.273 -4.771 253 HD3 ARG 42 2HD ARG 42 10.686 4.320 -5.899 254 HE ARG 42 HE ARG 42 11.806 6.889 -5.721 255 HH11 ARG 42 1HH1 ARG 42 12.552 3.713 -6.938 256 HH12 ARG 42 2HH1 ARG 42 13.583 4.298 -8.203 257 HH21 ARG 42 1HH2 ARG 42 13.161 7.670 -7.382 258 HH22 ARG 42 2HH2 ARG 42 13.929 6.548 -8.453 259 H GLY 43 H GLY 43 7.404 4.032 -0.496 260 HA2 GLY 43 2HA GLY 43 6.608 6.756 -0.363 261 HA3 GLY 43 3HA GLY 43 6.325 5.535 0.869 262 H CYS 44 H CYS 44 6.758 7.828 1.949 263 HA CYS 44 HA CYS 44 9.620 8.199 2.425 264 HB2 CYS 44 1HB CYS 44 7.360 9.839 3.561 265 HB3 CYS 44 2HB CYS 44 9.062 10.301 3.399 Start of MODEL 14 1 H1 ALA 1 H ALA 1 -4.337 6.546 6.137 2 HA ALA 1 HA ALA 1 -3.959 3.938 6.606 3 HB1 ALA 1 1HB ALA 1 -6.080 3.263 7.879 4 HB2 ALA 1 2HB ALA 1 -4.728 3.912 8.810 5 HB3 ALA 1 3HB ALA 1 -6.114 4.936 8.437 6 H GLN 2 H GLN 2 -4.366 3.574 4.502 7 HA GLN 2 HA GLN 2 -7.149 3.809 3.613 8 HB2 GLN 2 1HB GLN 2 -6.232 4.502 1.333 9 HB3 GLN 2 2HB GLN 2 -6.224 5.728 2.611 10 HG2 GLN 2 1HG GLN 2 -3.759 4.179 2.535 11 HG3 GLN 2 2HG GLN 2 -4.095 5.023 1.018 12 HE21 GLN 2 1HE2 GLN 2 -3.529 5.408 4.440 13 HE22 GLN 2 2HE2 GLN 2 -3.130 7.088 4.385 14 H ARG 3 H ARG 3 -7.806 2.281 2.091 15 HA ARG 3 HA ARG 3 -6.063 -0.064 1.938 16 HB2 ARG 3 1HB ARG 3 -9.007 0.223 1.284 17 HB3 ARG 3 2HB ARG 3 -8.091 -1.292 1.315 18 HG2 ARG 3 1HG ARG 3 -8.045 -1.404 3.590 19 HG3 ARG 3 2HG ARG 3 -8.092 0.356 3.778 20 HD2 ARG 3 1HD ARG 3 -10.183 -0.677 4.542 21 HD3 ARG 3 2HD ARG 3 -10.444 0.386 3.151 22 HE ARG 3 HE ARG 3 -10.036 -2.291 2.307 23 HH11 ARG 3 1HH1 ARG 3 -12.396 -0.180 3.753 24 HH12 ARG 3 2HH1 ARG 3 -13.754 -1.082 3.169 25 HH21 ARG 3 1HH2 ARG 3 -11.816 -3.489 1.532 26 HH22 ARG 3 2HH2 ARG 3 -13.423 -2.965 1.906 27 H CYS 4 H CYS 4 -5.494 -1.045 0.019 28 HA CYS 4 HA CYS 4 -6.337 0.214 -2.485 29 HB2 CYS 4 1HB CYS 4 -3.906 0.095 -3.246 30 HB3 CYS 4 2HB CYS 4 -4.333 1.402 -2.128 31 H GLY 5 H GLY 5 -4.893 -1.105 -4.302 32 HA2 GLY 5 2HA GLY 5 -4.669 -3.106 -5.404 33 HA3 GLY 5 3HA GLY 5 -4.445 -3.848 -3.826 34 H ASP 6 H ASP 6 -5.642 -5.677 -4.321 35 HA ASP 6 HA ASP 6 -8.175 -5.718 -5.501 36 HB2 ASP 6 1HB ASP 6 -6.419 -7.619 -4.673 37 HB3 ASP 6 2HB ASP 6 -7.665 -7.758 -3.425 38 HD2 ASP 6 HD ASP 6 -10.062 -8.693 -5.895 39 H GLN 7 H GLN 7 -7.200 -4.767 -2.353 40 HA GLN 7 HA GLN 7 -9.777 -5.164 -1.121 41 HB2 GLN 7 1HB GLN 7 -7.232 -3.804 -0.231 42 HB3 GLN 7 2HB GLN 7 -8.709 -3.796 0.746 43 HG2 GLN 7 1HG GLN 7 -7.847 -6.449 -0.196 44 HG3 GLN 7 2HG GLN 7 -6.757 -5.649 0.944 45 HE21 GLN 7 1HE2 GLN 7 -7.091 -6.426 2.895 46 HE22 GLN 7 2HE2 GLN 7 -8.628 -6.719 3.627 47 H ALA 8 H ALA 8 -8.744 -3.057 -3.379 48 HA ALA 8 HA ALA 8 -10.750 -1.073 -2.592 49 HB1 ALA 8 1HB ALA 8 -8.046 -0.262 -3.642 50 HB2 ALA 8 2HB ALA 8 -9.337 0.789 -3.060 51 HB3 ALA 8 3HB ALA 8 -8.476 -0.258 -1.931 52 H ARG 9 H ARG 9 -10.828 -3.219 -4.509 53 HA ARG 9 HA ARG 9 -11.497 -3.632 -6.643 54 HB2 ARG 9 1HB ARG 9 -13.008 -1.659 -5.963 55 HB3 ARG 9 2HB ARG 9 -11.946 -0.677 -6.984 56 HG2 ARG 9 1HG ARG 9 -13.257 -1.209 -8.696 57 HG3 ARG 9 2HG ARG 9 -12.591 -2.846 -8.581 58 HD2 ARG 9 1HD ARG 9 -14.742 -3.467 -8.304 59 HD3 ARG 9 2HD ARG 9 -14.481 -2.930 -6.639 60 HE ARG 9 HE ARG 9 -15.279 -0.718 -8.151 61 HH11 ARG 9 1HH1 ARG 9 -16.559 -3.745 -7.004 62 HH12 ARG 9 2HH1 ARG 9 -18.195 -3.177 -6.936 63 HH21 ARG 9 1HH2 ARG 9 -17.428 0.042 -8.066 64 HH22 ARG 9 2HH2 ARG 9 -18.688 -1.023 -7.541 65 H GLY 10 H GLY 10 -8.697 -3.003 -6.102 66 HA2 GLY 10 2HA GLY 10 -6.815 -3.025 -7.458 67 HA3 GLY 10 3HA GLY 10 -7.847 -2.695 -8.842 68 H ALA 11 H ALA 11 -8.093 -0.649 -6.067 69 HA ALA 11 HA ALA 11 -7.291 1.634 -7.616 70 HB1 ALA 11 1HB ALA 11 -7.952 2.946 -5.722 71 HB2 ALA 11 2HB ALA 11 -9.152 1.676 -5.964 72 HB3 ALA 11 3HB ALA 11 -7.954 1.525 -4.678 73 H LYS 12 H LYS 12 -5.432 2.779 -7.515 74 HA LYS 12 HA LYS 12 -3.248 1.612 -5.954 75 HB2 LYS 12 1HB LYS 12 -3.356 3.414 -8.365 76 HB3 LYS 12 2HB LYS 12 -1.865 3.211 -7.432 77 HG2 LYS 12 1HG LYS 12 -1.650 0.960 -8.002 78 HG3 LYS 12 2HG LYS 12 -3.348 0.839 -8.497 79 HD2 LYS 12 1HD LYS 12 -2.970 1.729 -10.558 80 HD3 LYS 12 2HD LYS 12 -1.677 2.789 -9.970 81 HE2 LYS 12 1HE LYS 12 -0.921 0.005 -9.719 82 HE3 LYS 12 2HE LYS 12 -1.388 0.397 -11.380 83 HZ1 LYS 12 3HZ LYS 12 0.964 0.776 -11.026 84 HZ2 LYS 12 1HZ LYS 12 0.634 1.857 -9.767 85 HZ3 LYS 12 2HZ LYS 12 0.181 2.239 -11.351 86 H CYS 13 H CYS 13 -1.673 3.093 -4.952 87 HA CYS 13 HA CYS 13 -3.061 5.366 -3.709 88 HB2 CYS 13 1HB CYS 13 -0.884 3.519 -2.789 89 HB3 CYS 13 2HB CYS 13 -1.076 5.111 -2.036 90 HA PRO 14 HA PRO 14 -0.336 8.324 -5.459 91 HB2 PRO 14 1HB PRO 14 -0.018 10.102 -3.400 92 HB3 PRO 14 2HB PRO 14 -1.513 9.934 -4.318 93 HG2 PRO 14 1HG PRO 14 -0.761 8.737 -1.672 94 HG3 PRO 14 2HG PRO 14 -2.298 9.544 -2.164 95 HD2 PRO 14 1HD PRO 14 -2.041 6.846 -2.018 96 HD3 PRO 14 2HD PRO 14 -3.071 7.646 -3.217 97 H ASN 15 H ASN 15 1.710 9.723 -4.723 98 HA ASN 15 HA ASN 15 3.769 7.792 -4.182 99 HB2 ASN 15 1HB ASN 15 4.051 10.792 -4.489 100 HB3 ASN 15 2HB ASN 15 5.323 9.578 -4.667 101 HD21 ASN 15 1HD2 ASN 15 4.120 7.672 -6.184 102 HD22 ASN 15 2HD2 ASN 15 3.738 8.312 -7.742 103 H CYS 16 H CYS 16 5.604 8.495 -2.653 104 HA CYS 16 HA CYS 16 6.349 8.877 -0.538 105 HB2 CYS 16 1HB CYS 16 5.288 11.146 -1.055 106 HB3 CYS 16 2HB CYS 16 3.923 10.602 -0.063 107 H LEU 17 H LEU 17 3.946 7.009 -1.291 108 HA LEU 17 HA LEU 17 3.447 6.185 1.482 109 HB2 LEU 17 1HB LEU 17 1.504 7.438 0.338 110 HB3 LEU 17 2HB LEU 17 1.328 5.963 -0.627 111 HG LEU 17 HG LEU 17 1.037 4.706 1.537 112 HD11 LEU 17 1HD1 LEU 17 0.619 7.453 2.694 113 HD12 LEU 17 2HD1 LEU 17 2.070 6.486 2.949 114 HD13 LEU 17 3HD1 LEU 17 0.509 5.905 3.531 115 HD21 LEU 17 3HD2 LEU 17 -1.303 5.474 1.839 116 HD22 LEU 17 1HD2 LEU 17 -0.863 5.206 0.152 117 HD23 LEU 17 2HD2 LEU 17 -0.950 6.848 0.790 118 H CYS 18 H CYS 18 2.805 3.915 1.685 119 HA CYS 18 HA CYS 18 3.834 2.270 -0.534 120 HB2 CYS 18 1HB CYS 18 4.085 1.738 2.432 121 HB3 CYS 18 2HB CYS 18 4.689 0.687 1.141 122 H CYS 19 H CYS 19 2.621 0.580 -1.185 123 HA CYS 19 HA CYS 19 0.044 0.198 0.168 124 HB2 CYS 19 1HB CYS 19 0.035 0.854 -2.226 125 HB3 CYS 19 2HB CYS 19 0.867 -0.662 -2.612 126 H GLY 20 H GLY 20 0.099 -1.407 1.608 127 HA2 GLY 20 2HA GLY 20 1.940 -3.555 1.548 128 HA3 GLY 20 3HA GLY 20 0.510 -3.454 2.565 129 H LYS 21 H LYS 21 1.821 -5.599 0.799 130 HA LYS 21 HA LYS 21 0.354 -6.295 -1.389 131 HB2 LYS 21 1HB LYS 21 2.286 -7.566 -0.485 132 HB3 LYS 21 2HB LYS 21 1.228 -8.213 0.780 133 HG2 LYS 21 1HG LYS 21 -0.089 -8.734 -1.642 134 HG3 LYS 21 2HG LYS 21 1.618 -9.133 -1.907 135 HD2 LYS 21 1HD LYS 21 1.327 -10.282 0.482 136 HD3 LYS 21 2HD LYS 21 -0.358 -10.366 -0.065 137 HE2 LYS 21 1HE LYS 21 0.165 -12.192 -1.233 138 HE3 LYS 21 2HE LYS 21 1.177 -11.168 -2.263 139 HZ1 LYS 21 3HZ LYS 21 2.389 -11.983 0.242 140 HZ2 LYS 21 1HZ LYS 21 3.055 -11.909 -1.312 141 HZ3 LYS 21 2HZ LYS 21 2.106 -13.234 -0.861 142 H TYR 22 H TYR 22 -0.646 -6.413 1.952 143 HA TYR 22 HA TYR 22 -3.041 -7.929 1.392 144 HB2 TYR 22 1HB TYR 22 -2.142 -6.463 3.888 145 HB3 TYR 22 2HB TYR 22 -3.570 -7.496 3.782 146 HD1 TYR 22 1HD TYR 22 -3.177 -9.953 3.012 147 HD2 TYR 22 2HD TYR 22 -0.112 -7.423 4.532 148 HE1 TYR 22 1HE TYR 22 -1.823 -11.931 3.560 149 HE2 TYR 22 2HE TYR 22 1.250 -9.395 5.083 150 HH TYR 22 HH TYR 22 -0.021 -12.605 4.936 151 H GLY 23 H GLY 23 -2.809 -5.574 -0.164 152 HA2 GLY 23 2HA GLY 23 -3.951 -3.662 -0.751 153 HA3 GLY 23 3HA GLY 23 -5.337 -4.529 -0.107 154 H PHE 24 H PHE 24 -2.500 -3.258 1.599 155 HA PHE 24 HA PHE 24 -4.274 -1.379 3.005 156 HB2 PHE 24 1HB PHE 24 -3.708 -3.483 4.331 157 HB3 PHE 24 2HB PHE 24 -2.046 -2.889 4.368 158 HD1 PHE 24 2HD PHE 24 -5.509 -1.832 5.222 159 HD2 PHE 24 1HD PHE 24 -1.352 -1.478 6.058 160 HE1 PHE 24 2HE PHE 24 -6.026 -0.448 7.190 161 HE2 PHE 24 1HE PHE 24 -1.860 -0.094 8.028 162 HZ PHE 24 HZ PHE 24 -4.201 0.423 8.597 163 H CYS 25 H CYS 25 -3.608 0.540 2.259 164 HA CYS 25 HA CYS 25 -0.789 1.050 1.776 165 HB2 CYS 25 1HB CYS 25 -3.340 2.537 1.253 166 HB3 CYS 25 2HB CYS 25 -1.787 3.385 1.168 167 H GLY 26 H GLY 26 0.534 1.921 3.225 168 HA2 GLY 26 2HA GLY 26 -0.514 3.809 5.195 169 HA3 GLY 26 3HA GLY 26 0.248 2.351 5.813 170 H SER 27 H SER 27 1.767 3.778 6.860 171 HA SER 27 HA SER 27 3.935 4.561 5.037 172 HB2 SER 27 1HB SER 27 2.564 6.553 5.823 173 HB3 SER 27 2HB SER 27 3.161 6.201 7.454 174 HG SER 27 HG SER 27 4.664 6.938 5.172 175 H GLY 28 H GLY 28 5.857 5.325 6.711 176 HA2 GLY 28 2HA GLY 28 7.383 4.644 8.299 177 HA3 GLY 28 3HA GLY 28 6.103 3.699 9.048 178 H ASP 29 H ASP 29 8.775 2.839 8.813 179 HA ASP 29 HA ASP 29 9.225 1.153 6.603 180 HB2 ASP 29 1HB ASP 29 10.384 1.485 9.321 181 HB3 ASP 29 2HB ASP 29 10.679 -0.061 8.514 182 HD2 ASP 29 HD ASP 29 12.521 1.567 5.954 183 H ALA 30 H ALA 30 7.111 0.863 9.253 184 HA ALA 30 HA ALA 30 7.017 -1.914 9.622 185 HB1 ALA 30 1HB ALA 30 5.543 0.356 10.499 186 HB2 ALA 30 2HB ALA 30 4.405 -0.879 9.959 187 HB3 ALA 30 3HB ALA 30 5.601 -1.262 11.197 188 H TYR 31 H TYR 31 5.581 0.157 7.192 189 HA TYR 31 HA TYR 31 4.414 -2.230 5.916 190 HB2 TYR 31 1HB TYR 31 3.472 0.646 5.763 191 HB3 TYR 31 2HB TYR 31 2.774 -0.698 4.858 192 HD1 TYR 31 1HD TYR 31 2.498 -2.851 6.719 193 HD2 TYR 31 2HD TYR 31 1.957 1.316 7.389 194 HE1 TYR 31 1HE TYR 31 0.976 -3.355 8.583 195 HE2 TYR 31 2HE TYR 31 0.433 0.823 9.255 196 HH TYR 31 HH TYR 31 -0.658 -0.762 10.373 197 H CYS 32 H CYS 32 6.614 0.360 5.650 198 HA CYS 32 HA CYS 32 6.752 0.249 2.746 199 HB2 CYS 32 1HB CYS 32 8.053 1.919 4.870 200 HB3 CYS 32 2HB CYS 32 8.723 1.887 3.230 201 H GLY 33 H GLY 33 8.356 -1.059 5.518 202 HA2 GLY 33 2HA GLY 33 10.876 -1.645 4.457 203 HA3 GLY 33 3HA GLY 33 10.081 -2.556 5.731 204 H ALA 34 H ALA 34 11.723 -3.801 3.894 205 HA ALA 34 HA ALA 34 10.148 -4.945 1.771 206 HB1 ALA 34 1HB ALA 34 12.867 -5.746 2.805 207 HB2 ALA 34 2HB ALA 34 12.123 -6.286 1.299 208 HB3 ALA 34 3HB ALA 34 12.558 -4.590 1.509 209 H GLY 35 H GLY 35 8.583 -6.354 2.233 210 HA2 GLY 35 2HA GLY 35 8.868 -8.898 3.086 211 HA3 GLY 35 3HA GLY 35 8.706 -8.016 4.598 212 H SER 36 H SER 36 6.912 -6.035 3.231 213 HA SER 36 HA SER 36 4.537 -7.684 2.764 214 HB2 SER 36 1HB SER 36 4.642 -7.055 5.200 215 HB3 SER 36 2HB SER 36 4.532 -5.359 4.700 216 HG SER 36 HG SER 36 2.471 -5.600 4.388 217 H CYS 37 H CYS 37 6.463 -5.597 1.440 218 HA CYS 37 HA CYS 37 4.533 -3.601 0.568 219 HB2 CYS 37 1HB CYS 37 6.957 -3.096 1.116 220 HB3 CYS 37 2HB CYS 37 7.376 -3.925 -0.392 221 H GLN 38 H GLN 38 3.527 -3.578 -1.359 222 HA GLN 38 HA GLN 38 4.271 -5.648 -3.318 223 HB2 GLN 38 1HB GLN 38 2.250 -6.414 -2.355 224 HB3 GLN 38 2HB GLN 38 1.538 -4.794 -2.384 225 HG2 GLN 38 1HG GLN 38 1.453 -4.856 -4.828 226 HG3 GLN 38 2HG GLN 38 2.162 -6.475 -4.801 227 HE21 GLN 38 1HE2 GLN 38 -0.568 -4.663 -3.451 228 HE22 GLN 38 2HE2 GLN 38 -1.709 -5.956 -3.571 229 H SER 39 H SER 39 2.454 -2.605 -2.944 230 HA SER 39 HA SER 39 3.518 -1.765 -5.557 231 HB2 SER 39 1HB SER 39 1.016 -2.420 -5.489 232 HB3 SER 39 2HB SER 39 0.800 -0.915 -4.579 233 HG SER 39 HG SER 39 1.658 -1.265 -7.238 234 H GLN 40 H GLN 40 3.742 0.537 -5.840 235 HA GLN 40 HA GLN 40 4.497 2.582 -5.189 236 HB2 GLN 40 1HB GLN 40 2.467 2.042 -3.017 237 HB3 GLN 40 2HB GLN 40 3.339 3.576 -3.158 238 HG2 GLN 40 1HG GLN 40 1.311 3.985 -4.221 239 HG3 GLN 40 2HG GLN 40 2.444 3.673 -5.543 240 HE21 GLN 40 1HE2 GLN 40 1.401 2.660 -7.097 241 HE22 GLN 40 2HE2 GLN 40 0.334 1.316 -6.899 242 H CYS 41 H CYS 41 6.191 0.529 -4.555 243 HA CYS 41 HA CYS 41 7.013 0.709 -1.798 244 HB2 CYS 41 1HB CYS 41 8.187 -0.637 -4.230 245 HB3 CYS 41 2HB CYS 41 8.968 -0.683 -2.641 246 H ARG 42 H ARG 42 7.123 3.171 -2.155 247 HA ARG 42 HA ARG 42 9.880 3.903 -2.181 248 HB2 ARG 42 1HB ARG 42 9.223 3.786 -4.649 249 HB3 ARG 42 2HB ARG 42 8.211 5.201 -4.327 250 HG2 ARG 42 1HG ARG 42 9.947 6.605 -4.338 251 HG3 ARG 42 2HG ARG 42 10.943 5.509 -3.366 252 HD2 ARG 42 1HD ARG 42 11.318 4.126 -5.423 253 HD3 ARG 42 2HD ARG 42 10.475 5.382 -6.340 254 HE ARG 42 HE ARG 42 12.654 6.410 -4.788 255 HH11 ARG 42 1HH1 ARG 42 11.775 4.873 -7.786 256 HH12 ARG 42 2HH1 ARG 42 13.156 5.469 -8.646 257 HH21 ARG 42 1HH2 ARG 42 14.476 7.199 -5.911 258 HH22 ARG 42 2HH2 ARG 42 14.692 6.791 -7.579 259 H GLY 43 H GLY 43 7.388 4.072 -0.555 260 HA2 GLY 43 2HA GLY 43 6.540 6.781 -0.449 261 HA3 GLY 43 3HA GLY 43 6.289 5.569 0.799 262 H CYS 44 H CYS 44 6.687 7.888 1.845 263 HA CYS 44 HA CYS 44 9.542 8.317 2.298 264 HB2 CYS 44 1HB CYS 44 7.259 9.927 3.431 265 HB3 CYS 44 2HB CYS 44 8.951 10.421 3.251 Start of MODEL 15 1 H1 ALA 1 H ALA 1 -3.836 6.292 7.882 2 HA ALA 1 HA ALA 1 -3.776 4.106 6.616 3 HB1 ALA 1 1HB ALA 1 -5.535 4.839 8.811 4 HB2 ALA 1 2HB ALA 1 -6.134 3.459 7.889 5 HB3 ALA 1 3HB ALA 1 -4.521 3.410 8.600 6 H GLN 2 H GLN 2 -4.275 3.600 4.588 7 HA GLN 2 HA GLN 2 -7.077 3.807 3.747 8 HB2 GLN 2 1HB GLN 2 -6.204 4.457 1.438 9 HB3 GLN 2 2HB GLN 2 -6.171 5.707 2.692 10 HG2 GLN 2 1HG GLN 2 -3.713 4.130 2.552 11 HG3 GLN 2 2HG GLN 2 -4.082 5.025 1.071 12 HE21 GLN 2 1HE2 GLN 2 -2.716 5.195 4.112 13 HE22 GLN 2 2HE2 GLN 2 -2.579 6.912 4.245 14 H ARG 3 H ARG 3 -7.757 2.246 2.270 15 HA ARG 3 HA ARG 3 -6.011 -0.097 2.130 16 HB2 ARG 3 1HB ARG 3 -8.968 0.169 1.532 17 HB3 ARG 3 2HB ARG 3 -8.047 -1.343 1.573 18 HG2 ARG 3 1HG ARG 3 -7.855 -1.340 3.873 19 HG3 ARG 3 2HG ARG 3 -8.111 0.409 3.987 20 HD2 ARG 3 1HD ARG 3 -10.093 -0.617 4.810 21 HD3 ARG 3 2HD ARG 3 -10.467 0.014 3.200 22 HE ARG 3 HE ARG 3 -9.655 -2.643 2.914 23 HH11 ARG 3 1HH1 ARG 3 -12.268 -0.817 4.314 24 HH12 ARG 3 2HH1 ARG 3 -13.435 -2.081 4.108 25 HH21 ARG 3 1HH2 ARG 3 -11.183 -4.314 2.637 26 HH22 ARG 3 2HH2 ARG 3 -12.817 -4.071 3.155 27 H CYS 4 H CYS 4 -5.476 -1.113 0.219 28 HA CYS 4 HA CYS 4 -6.374 0.091 -2.291 29 HB2 CYS 4 1HB CYS 4 -3.959 -0.036 -3.100 30 HB3 CYS 4 2HB CYS 4 -4.369 1.294 -2.002 31 H GLY 5 H GLY 5 -4.978 -1.257 -4.116 32 HA2 GLY 5 2HA GLY 5 -4.762 -3.281 -5.180 33 HA3 GLY 5 3HA GLY 5 -4.505 -3.990 -3.592 34 H ASP 6 H ASP 6 -5.704 -5.833 -4.064 35 HA ASP 6 HA ASP 6 -8.268 -5.888 -5.173 36 HB2 ASP 6 1HB ASP 6 -6.720 -7.853 -4.814 37 HB3 ASP 6 2HB ASP 6 -7.216 -7.833 -3.116 38 HD2 ASP 6 HD ASP 6 -9.922 -8.986 -5.788 39 H GLN 7 H GLN 7 -7.209 -4.929 -2.054 40 HA GLN 7 HA GLN 7 -9.746 -5.333 -0.746 41 HB2 GLN 7 1HB GLN 7 -7.184 -3.957 0.058 42 HB3 GLN 7 2HB GLN 7 -8.630 -3.942 1.079 43 HG2 GLN 7 1HG GLN 7 -7.175 -6.417 0.147 44 HG3 GLN 7 2HG GLN 7 -7.037 -5.675 1.747 45 HE21 GLN 7 1HE2 GLN 7 -8.769 -7.828 -0.203 46 HE22 GLN 7 2HE2 GLN 7 -10.044 -8.190 0.905 47 H ALA 8 H ALA 8 -8.783 -3.223 -3.040 48 HA ALA 8 HA ALA 8 -10.788 -1.255 -2.210 49 HB1 ALA 8 1HB ALA 8 -8.089 -0.456 -3.287 50 HB2 ALA 8 2HB ALA 8 -9.389 0.617 -2.769 51 HB3 ALA 8 3HB ALA 8 -8.549 -0.385 -1.585 52 H ARG 9 H ARG 9 -10.904 -3.402 -4.116 53 HA ARG 9 HA ARG 9 -11.599 -3.832 -6.239 54 HB2 ARG 9 1HB ARG 9 -13.151 -1.913 -5.520 55 HB3 ARG 9 2HB ARG 9 -12.133 -0.885 -6.541 56 HG2 ARG 9 1HG ARG 9 -12.657 -2.883 -8.277 57 HG3 ARG 9 2HG ARG 9 -14.132 -2.908 -7.294 58 HD2 ARG 9 1HD ARG 9 -14.815 -0.842 -7.989 59 HD3 ARG 9 2HD ARG 9 -13.157 -0.256 -8.187 60 HE ARG 9 HE ARG 9 -13.774 -2.250 -10.115 61 HH11 ARG 9 1HH1 ARG 9 -14.284 1.102 -9.328 62 HH12 ARG 9 2HH1 ARG 9 -14.513 1.589 -10.974 63 HH21 ARG 9 1HH2 ARG 9 -14.073 -1.621 -12.287 64 HH22 ARG 9 2HH2 ARG 9 -14.393 0.040 -12.657 65 H GLY 10 H GLY 10 -8.801 -3.118 -5.761 66 HA2 GLY 10 2HA GLY 10 -6.952 -3.086 -7.162 67 HA3 GLY 10 3HA GLY 10 -8.028 -2.795 -8.522 68 H ALA 11 H ALA 11 -8.190 -0.767 -5.710 69 HA ALA 11 HA ALA 11 -7.543 1.547 -7.295 70 HB1 ALA 11 1HB ALA 11 -9.332 1.537 -5.568 71 HB2 ALA 11 2HB ALA 11 -8.080 1.406 -4.332 72 HB3 ALA 11 3HB ALA 11 -8.153 2.834 -5.364 73 H LYS 12 H LYS 12 -5.673 2.636 -7.375 74 HA LYS 12 HA LYS 12 -3.405 1.563 -5.885 75 HB2 LYS 12 1HB LYS 12 -3.468 3.629 -8.099 76 HB3 LYS 12 2HB LYS 12 -2.022 2.855 -7.428 77 HG2 LYS 12 1HG LYS 12 -3.736 0.767 -8.236 78 HG3 LYS 12 2HG LYS 12 -3.723 1.966 -9.543 79 HD2 LYS 12 1HD LYS 12 -1.123 1.940 -9.128 80 HD3 LYS 12 2HD LYS 12 -1.476 0.350 -8.429 81 HE2 LYS 12 1HE LYS 12 -2.910 0.290 -10.778 82 HE3 LYS 12 2HE LYS 12 -1.467 1.214 -11.222 83 HZ1 LYS 12 3HZ LYS 12 -0.204 -0.674 -10.068 84 HZ2 LYS 12 1HZ LYS 12 -0.857 -0.972 -11.600 85 HZ3 LYS 12 2HZ LYS 12 -1.640 -1.555 -10.220 86 H CYS 13 H CYS 13 -1.840 3.045 -4.909 87 HA CYS 13 HA CYS 13 -3.210 5.306 -3.621 88 HB2 CYS 13 1HB CYS 13 -0.994 3.471 -2.767 89 HB3 CYS 13 2HB CYS 13 -1.179 5.059 -2.002 90 HA PRO 14 HA PRO 14 -0.553 8.289 -5.435 91 HB2 PRO 14 1HB PRO 14 -0.193 10.062 -3.380 92 HB3 PRO 14 2HB PRO 14 -1.712 9.885 -4.257 93 HG2 PRO 14 1HG PRO 14 -0.881 8.689 -1.637 94 HG3 PRO 14 2HG PRO 14 -2.436 9.485 -2.084 95 HD2 PRO 14 1HD PRO 14 -2.155 6.787 -1.954 96 HD3 PRO 14 2HD PRO 14 -3.223 7.582 -3.123 97 H ASN 15 H ASN 15 1.501 9.699 -4.749 98 HA ASN 15 HA ASN 15 3.588 7.780 -4.266 99 HB2 ASN 15 1HB ASN 15 3.921 10.774 -4.517 100 HB3 ASN 15 2HB ASN 15 5.109 9.513 -4.871 101 HD21 ASN 15 1HD2 ASN 15 4.938 8.315 -6.766 102 HD22 ASN 15 2HD2 ASN 15 3.964 8.838 -8.094 103 H CYS 16 H CYS 16 5.458 8.498 -2.787 104 HA CYS 16 HA CYS 16 6.258 8.885 -0.692 105 HB2 CYS 16 1HB CYS 16 5.167 11.147 -1.181 106 HB3 CYS 16 2HB CYS 16 3.834 10.593 -0.152 107 H LEU 17 H LEU 17 3.851 6.999 -1.382 108 HA LEU 17 HA LEU 17 3.431 6.172 1.405 109 HB2 LEU 17 1HB LEU 17 1.450 7.411 0.314 110 HB3 LEU 17 2HB LEU 17 1.258 5.935 -0.647 111 HG LEU 17 HG LEU 17 1.060 4.687 1.550 112 HD11 LEU 17 1HD1 LEU 17 0.383 6.005 3.494 113 HD12 LEU 17 2HD1 LEU 17 0.710 7.491 2.602 114 HD13 LEU 17 3HD1 LEU 17 2.031 6.390 2.994 115 HD21 LEU 17 3HD2 LEU 17 -1.016 6.749 0.818 116 HD22 LEU 17 1HD2 LEU 17 -1.298 5.348 1.853 117 HD23 LEU 17 2HD2 LEU 17 -0.868 5.119 0.158 118 H CYS 18 H CYS 18 2.833 3.899 1.635 119 HA CYS 18 HA CYS 18 3.796 2.259 -0.618 120 HB2 CYS 18 1HB CYS 18 4.156 1.722 2.336 121 HB3 CYS 18 2HB CYS 18 4.741 0.696 1.015 122 H CYS 19 H CYS 19 2.578 0.553 -1.219 123 HA CYS 19 HA CYS 19 0.048 0.162 0.214 124 HB2 CYS 19 1HB CYS 19 -0.028 0.766 -2.190 125 HB3 CYS 19 2HB CYS 19 0.816 -0.746 -2.568 126 H GLY 20 H GLY 20 0.178 -1.401 1.697 127 HA2 GLY 20 2HA GLY 20 2.032 -3.532 1.637 128 HA3 GLY 20 3HA GLY 20 0.623 -3.426 2.683 129 H LYS 21 H LYS 21 1.919 -5.597 0.942 130 HA LYS 21 HA LYS 21 0.422 -6.360 -1.202 131 HB2 LYS 21 1HB LYS 21 2.358 -7.618 -0.390 132 HB3 LYS 21 2HB LYS 21 1.422 -8.160 1.014 133 HG2 LYS 21 1HG LYS 21 0.239 -8.746 -1.631 134 HG3 LYS 21 2HG LYS 21 1.732 -9.612 -1.221 135 HD2 LYS 21 1HD LYS 21 0.777 -10.680 0.609 136 HD3 LYS 21 2HD LYS 21 -0.507 -9.468 0.760 137 HE2 LYS 21 1HE LYS 21 -1.350 -11.625 -0.105 138 HE3 LYS 21 2HE LYS 21 -1.580 -10.290 -1.246 139 HZ1 LYS 21 3HZ LYS 21 -0.193 -11.207 -2.731 140 HZ2 LYS 21 1HZ LYS 21 -0.488 -12.645 -1.889 141 HZ3 LYS 21 2HZ LYS 21 0.904 -11.742 -1.560 142 H TYR 22 H TYR 22 -0.518 -6.415 2.160 143 HA TYR 22 HA TYR 22 -2.911 -7.959 1.676 144 HB2 TYR 22 1HB TYR 22 -1.971 -6.434 4.119 145 HB3 TYR 22 2HB TYR 22 -3.404 -7.463 4.065 146 HD1 TYR 22 2HD TYR 22 -3.017 -9.939 3.309 147 HD2 TYR 22 1HD TYR 22 0.052 -7.387 4.782 148 HE1 TYR 22 2HE TYR 22 -1.660 -11.909 3.879 149 HE2 TYR 22 1HE TYR 22 1.418 -9.351 5.356 150 HH TYR 22 HH TYR 22 1.031 -12.270 4.165 151 H GLY 23 H GLY 23 -2.731 -5.645 0.059 152 HA2 GLY 23 2HA GLY 23 -3.897 -3.753 -0.550 153 HA3 GLY 23 3HA GLY 23 -5.264 -4.619 0.133 154 H PHE 24 H PHE 24 -2.415 -3.277 1.763 155 HA PHE 24 HA PHE 24 -4.187 -1.388 3.156 156 HB2 PHE 24 1HB PHE 24 -3.543 -3.488 4.495 157 HB3 PHE 24 2HB PHE 24 -1.918 -2.799 4.547 158 HD1 PHE 24 1HD PHE 24 -5.428 -2.183 5.524 159 HD2 PHE 24 2HD PHE 24 -1.350 -1.078 6.045 160 HE1 PHE 24 1HE PHE 24 -6.051 -0.809 7.467 161 HE2 PHE 24 2HE PHE 24 -1.967 0.296 7.990 162 HZ PHE 24 HZ PHE 24 -4.321 0.432 8.703 163 H CYS 25 H CYS 25 -3.549 0.527 2.383 164 HA CYS 25 HA CYS 25 -0.744 1.047 1.833 165 HB2 CYS 25 1HB CYS 25 -3.315 2.514 1.345 166 HB3 CYS 25 2HB CYS 25 -1.768 3.367 1.215 167 H GLY 26 H GLY 26 0.603 1.943 3.244 168 HA2 GLY 26 2HA GLY 26 -0.414 3.853 5.210 169 HA3 GLY 26 3HA GLY 26 0.368 2.407 5.831 170 H SER 27 H SER 27 1.903 3.850 6.827 171 HA SER 27 HA SER 27 4.025 4.626 4.950 172 HB2 SER 27 1HB SER 27 2.664 6.618 5.755 173 HB3 SER 27 2HB SER 27 3.302 6.279 7.373 174 HG SER 27 HG SER 27 4.750 7.669 6.569 175 H GLY 28 H GLY 28 5.986 5.407 6.568 176 HA2 GLY 28 2HA GLY 28 7.551 4.744 8.126 177 HA3 GLY 28 3HA GLY 28 6.293 3.801 8.912 178 H ASP 29 H ASP 29 8.962 2.948 8.619 179 HA ASP 29 HA ASP 29 9.366 1.249 6.412 180 HB2 ASP 29 1HB ASP 29 10.639 1.743 9.011 181 HB3 ASP 29 2HB ASP 29 10.795 0.072 8.452 182 HD2 ASP 29 HD ASP 29 13.059 2.749 6.811 183 H ALA 30 H ALA 30 7.308 0.971 9.104 184 HA ALA 30 HA ALA 30 7.234 -1.802 9.502 185 HB1 ALA 30 1HB ALA 30 4.641 -0.921 9.952 186 HB2 ALA 30 2HB ALA 30 5.945 -1.019 11.137 187 HB3 ALA 30 3HB ALA 30 5.649 0.491 10.275 188 H TYR 31 H TYR 31 5.738 0.240 7.083 189 HA TYR 31 HA TYR 31 4.562 -2.165 5.850 190 HB2 TYR 31 1HB TYR 31 3.596 0.704 5.700 191 HB3 TYR 31 2HB TYR 31 2.891 -0.649 4.811 192 HD1 TYR 31 1HD TYR 31 1.556 -2.344 5.935 193 HD2 TYR 31 2HD TYR 31 3.216 0.919 8.102 194 HE1 TYR 31 1HE TYR 31 0.066 -2.851 7.826 195 HE2 TYR 31 2HE TYR 31 1.733 0.421 10.000 196 HH TYR 31 HH TYR 31 0.301 -1.077 10.873 197 H CYS 32 H CYS 32 6.733 0.444 5.517 198 HA CYS 32 HA CYS 32 6.813 0.305 2.612 199 HB2 CYS 32 1HB CYS 32 8.139 2.010 4.693 200 HB3 CYS 32 2HB CYS 32 8.778 1.968 3.042 201 H GLY 33 H GLY 33 8.486 -0.959 5.366 202 HA2 GLY 33 2HA GLY 33 10.991 -1.529 4.259 203 HA3 GLY 33 3HA GLY 33 10.230 -2.436 5.558 204 H ALA 34 H ALA 34 11.848 -3.680 3.700 205 HA ALA 34 HA ALA 34 10.244 -4.864 1.622 206 HB1 ALA 34 1HB ALA 34 12.731 -6.239 2.294 207 HB2 ALA 34 2HB ALA 34 12.192 -5.548 0.762 208 HB3 ALA 34 3HB ALA 34 12.936 -4.514 1.983 209 H GLY 35 H GLY 35 8.724 -6.313 2.094 210 HA2 GLY 35 2HA GLY 35 9.031 -8.834 2.964 211 HA3 GLY 35 3HA GLY 35 8.922 -7.952 4.480 212 H SER 36 H SER 36 7.075 -5.978 3.151 213 HA SER 36 HA SER 36 4.689 -7.637 2.795 214 HB2 SER 36 1HB SER 36 4.780 -7.048 5.192 215 HB3 SER 36 2HB SER 36 4.851 -5.332 4.753 216 HG SER 36 HG SER 36 2.716 -7.146 4.356 217 H CYS 37 H CYS 37 6.562 -5.567 1.371 218 HA CYS 37 HA CYS 37 4.598 -3.586 0.542 219 HB2 CYS 37 1HB CYS 37 7.051 -3.086 0.992 220 HB3 CYS 37 2HB CYS 37 7.397 -3.918 -0.532 221 H GLN 38 H GLN 38 3.534 -3.578 -1.357 222 HA GLN 38 HA GLN 38 4.202 -5.680 -3.308 223 HB2 GLN 38 1HB GLN 38 2.195 -6.342 -2.134 224 HB3 GLN 38 2HB GLN 38 1.463 -4.757 -2.429 225 HG2 GLN 38 1HG GLN 38 2.176 -5.752 -4.957 226 HG3 GLN 38 2HG GLN 38 1.444 -7.101 -4.076 227 HE21 GLN 38 1HE2 GLN 38 -0.602 -6.465 -2.853 228 HE22 GLN 38 2HE2 GLN 38 -1.732 -5.491 -3.725 229 H SER 39 H SER 39 2.397 -2.633 -2.911 230 HA SER 39 HA SER 39 3.375 -1.823 -5.568 231 HB2 SER 39 1HB SER 39 0.882 -2.498 -5.420 232 HB3 SER 39 2HB SER 39 0.678 -0.981 -4.527 233 HG SER 39 HG SER 39 0.814 -1.313 -7.152 234 H GLN 40 H GLN 40 3.569 0.478 -5.886 235 HA GLN 40 HA GLN 40 4.323 2.537 -5.283 236 HB2 GLN 40 1HB GLN 40 2.362 2.006 -3.048 237 HB3 GLN 40 2HB GLN 40 3.215 3.547 -3.232 238 HG2 GLN 40 1HG GLN 40 1.150 3.921 -4.241 239 HG3 GLN 40 2HG GLN 40 2.252 3.609 -5.590 240 HE21 GLN 40 1HE2 GLN 40 1.168 2.577 -7.105 241 HE22 GLN 40 2HE2 GLN 40 0.125 1.220 -6.864 242 H CYS 41 H CYS 41 6.046 0.496 -4.665 243 HA CYS 41 HA CYS 41 6.946 0.718 -1.939 244 HB2 CYS 41 1HB CYS 41 8.073 -0.635 -4.388 245 HB3 CYS 41 2HB CYS 41 8.891 -0.662 -2.818 246 H ARG 42 H ARG 42 7.025 3.177 -2.309 247 HA ARG 42 HA ARG 42 9.772 3.936 -2.428 248 HB2 ARG 42 1HB ARG 42 9.013 3.795 -4.875 249 HB3 ARG 42 2HB ARG 42 8.032 5.225 -4.519 250 HG2 ARG 42 1HG ARG 42 9.800 6.453 -5.061 251 HG3 ARG 42 2HG ARG 42 10.541 5.885 -3.556 252 HD2 ARG 42 1HD ARG 42 11.421 3.902 -4.815 253 HD3 ARG 42 2HD ARG 42 10.820 4.662 -6.296 254 HE ARG 42 HE ARG 42 13.204 5.324 -4.891 255 HH11 ARG 42 1HH1 ARG 42 10.639 6.679 -6.816 256 HH12 ARG 42 2HH1 ARG 42 11.598 7.997 -7.402 257 HH21 ARG 42 1HH2 ARG 42 14.477 7.056 -5.655 258 HH22 ARG 42 2HH2 ARG 42 13.782 8.211 -6.742 259 H GLY 43 H GLY 43 7.331 4.088 -0.725 260 HA2 GLY 43 2HA GLY 43 6.466 6.794 -0.607 261 HA3 GLY 43 3HA GLY 43 6.253 5.585 0.650 262 H CYS 44 H CYS 44 6.666 7.905 1.683 263 HA CYS 44 HA CYS 44 9.529 8.351 2.061 264 HB2 CYS 44 1HB CYS 44 7.268 9.948 3.255 265 HB3 CYS 44 2HB CYS 44 8.952 10.452 3.027 Start of MODEL 16 1 H1 ALA 1 H ALA 1 -5.095 6.350 7.985 2 HA ALA 1 HA ALA 1 -3.803 4.253 6.495 3 HB1 ALA 1 1HB ALA 1 -5.730 4.431 8.703 4 HB2 ALA 1 2HB ALA 1 -5.952 3.048 7.632 5 HB3 ALA 1 3HB ALA 1 -4.403 3.299 8.438 6 H GLN 2 H GLN 2 -4.342 3.595 4.527 7 HA GLN 2 HA GLN 2 -7.127 3.837 3.646 8 HB2 GLN 2 1HB GLN 2 -6.212 4.504 1.356 9 HB3 GLN 2 2HB GLN 2 -6.191 5.742 2.624 10 HG2 GLN 2 1HG GLN 2 -3.734 4.231 2.639 11 HG3 GLN 2 2HG GLN 2 -4.059 4.907 1.037 12 HE21 GLN 2 1HE2 GLN 2 -3.600 5.675 4.420 13 HE22 GLN 2 2HE2 GLN 2 -3.184 7.336 4.184 14 H ARG 3 H ARG 3 -7.798 2.298 2.141 15 HA ARG 3 HA ARG 3 -6.068 -0.059 2.002 16 HB2 ARG 3 1HB ARG 3 -9.013 0.238 1.361 17 HB3 ARG 3 2HB ARG 3 -8.106 -1.281 1.401 18 HG2 ARG 3 1HG ARG 3 -7.565 -0.508 3.870 19 HG3 ARG 3 2HG ARG 3 -9.063 0.412 3.645 20 HD2 ARG 3 1HD ARG 3 -10.214 -1.433 4.136 21 HD3 ARG 3 2HD ARG 3 -9.597 -2.144 2.639 22 HE ARG 3 HE ARG 3 -8.150 -3.432 3.870 23 HH11 ARG 3 1HH1 ARG 3 -9.486 -0.931 5.889 24 HH12 ARG 3 2HH1 ARG 3 -8.844 -1.591 7.357 25 HH21 ARG 3 1HH2 ARG 3 -7.299 -4.310 5.796 26 HH22 ARG 3 2HH2 ARG 3 -7.599 -3.513 7.302 27 H CYS 4 H CYS 4 -5.513 -1.058 0.090 28 HA CYS 4 HA CYS 4 -6.362 0.180 -2.420 29 HB2 CYS 4 1HB CYS 4 -3.937 0.041 -3.193 30 HB3 CYS 4 2HB CYS 4 -4.352 1.362 -2.090 31 H GLY 5 H GLY 5 -4.949 -1.161 -4.238 32 HA2 GLY 5 2HA GLY 5 -4.734 -3.175 -5.320 33 HA3 GLY 5 3HA GLY 5 -4.510 -3.902 -3.736 34 H ASP 6 H ASP 6 -5.719 -5.730 -4.231 35 HA ASP 6 HA ASP 6 -8.260 -5.755 -5.392 36 HB2 ASP 6 1HB ASP 6 -6.559 -7.687 -4.725 37 HB3 ASP 6 2HB ASP 6 -7.598 -7.773 -3.296 38 HD2 ASP 6 HD ASP 6 -10.244 -9.095 -5.102 39 H GLN 7 H GLN 7 -7.256 -4.813 -2.250 40 HA GLN 7 HA GLN 7 -9.825 -5.196 -0.998 41 HB2 GLN 7 1HB GLN 7 -7.233 -3.921 -0.148 42 HB3 GLN 7 2HB GLN 7 -8.700 -3.763 0.830 43 HG2 GLN 7 1HG GLN 7 -8.593 -6.468 0.339 44 HG3 GLN 7 2HG GLN 7 -6.891 -6.021 0.530 45 HE21 GLN 7 1HE2 GLN 7 -9.740 -6.786 2.116 46 HE22 GLN 7 2HE2 GLN 7 -9.274 -6.339 3.719 47 H ALA 8 H ALA 8 -8.797 -3.092 -3.264 48 HA ALA 8 HA ALA 8 -10.789 -1.099 -2.463 49 HB1 ALA 8 1HB ALA 8 -8.473 -0.325 -1.833 50 HB2 ALA 8 2HB ALA 8 -8.112 -0.271 -3.559 51 HB3 ALA 8 3HB ALA 8 -9.381 0.755 -2.891 52 H ARG 9 H ARG 9 -10.890 -3.244 -4.379 53 HA ARG 9 HA ARG 9 -11.565 -3.656 -6.512 54 HB2 ARG 9 1HB ARG 9 -13.079 -1.690 -5.814 55 HB3 ARG 9 2HB ARG 9 -12.031 -0.704 -6.841 56 HG2 ARG 9 1HG ARG 9 -12.716 -2.935 -8.397 57 HG3 ARG 9 2HG ARG 9 -14.203 -2.420 -7.583 58 HD2 ARG 9 1HD ARG 9 -14.252 -0.379 -8.630 59 HD3 ARG 9 2HD ARG 9 -12.492 -0.319 -8.800 60 HE ARG 9 HE ARG 9 -13.165 -2.329 -10.461 61 HH11 ARG 9 1HH1 ARG 9 -14.356 0.920 -10.083 62 HH12 ARG 9 2HH1 ARG 9 -14.788 1.096 -11.752 63 HH21 ARG 9 1HH2 ARG 9 -13.729 -2.111 -12.660 64 HH22 ARG 9 2HH2 ARG 9 -14.431 -0.630 -13.216 65 H GLY 10 H GLY 10 -8.763 -3.006 -5.986 66 HA2 GLY 10 2HA GLY 10 -6.890 -3.013 -7.354 67 HA3 GLY 10 3HA GLY 10 -7.934 -2.696 -8.732 68 H ALA 11 H ALA 11 -8.144 -0.657 -5.940 69 HA ALA 11 HA ALA 11 -7.404 1.640 -7.502 70 HB1 ALA 11 1HB ALA 11 -7.996 1.506 -4.549 71 HB2 ALA 11 2HB ALA 11 -8.020 2.938 -5.579 72 HB3 ALA 11 3HB ALA 11 -9.221 1.667 -5.807 73 H LYS 12 H LYS 12 -5.557 2.809 -7.436 74 HA LYS 12 HA LYS 12 -3.318 1.650 -5.948 75 HB2 LYS 12 1HB LYS 12 -3.475 3.547 -8.294 76 HB3 LYS 12 2HB LYS 12 -1.962 3.211 -7.438 77 HG2 LYS 12 1HG LYS 12 -1.720 1.171 -8.359 78 HG3 LYS 12 2HG LYS 12 -3.461 0.839 -8.316 79 HD2 LYS 12 1HD LYS 12 -3.850 1.790 -10.363 80 HD3 LYS 12 2HD LYS 12 -2.500 2.926 -10.202 81 HE2 LYS 12 1HE LYS 12 -0.901 1.314 -10.804 82 HE3 LYS 12 2HE LYS 12 -2.021 -0.020 -10.495 83 HZ1 LYS 12 3HZ LYS 12 -3.292 1.392 -12.420 84 HZ2 LYS 12 1HZ LYS 12 -2.343 0.016 -12.687 85 HZ3 LYS 12 2HZ LYS 12 -1.670 1.557 -12.873 86 H CYS 13 H CYS 13 -1.750 3.111 -4.936 87 HA CYS 13 HA CYS 13 -3.122 5.373 -3.652 88 HB2 CYS 13 1HB CYS 13 -0.938 3.511 -2.777 89 HB3 CYS 13 2HB CYS 13 -1.121 5.093 -2.002 90 HA PRO 14 HA PRO 14 -0.408 8.346 -5.396 91 HB2 PRO 14 1HB PRO 14 -0.068 10.099 -3.318 92 HB3 PRO 14 2HB PRO 14 -1.571 9.943 -4.225 93 HG2 PRO 14 1HG PRO 14 -0.797 8.717 -1.601 94 HG3 PRO 14 2HG PRO 14 -2.337 9.530 -2.068 95 HD2 PRO 14 1HD PRO 14 -2.083 6.830 -1.955 96 HD3 PRO 14 2HD PRO 14 -3.123 7.645 -3.136 97 H ASN 15 H ASN 15 1.647 9.732 -4.662 98 HA ASN 15 HA ASN 15 3.708 7.792 -4.161 99 HB2 ASN 15 1HB ASN 15 3.958 10.795 -4.472 100 HB3 ASN 15 2HB ASN 15 5.261 9.608 -4.610 101 HD21 ASN 15 1HD2 ASN 15 5.274 8.173 -6.394 102 HD22 ASN 15 2HD2 ASN 15 4.462 8.583 -7.863 103 H CYS 16 H CYS 16 5.558 8.477 -2.643 104 HA CYS 16 HA CYS 16 6.325 8.838 -0.531 105 HB2 CYS 16 1HB CYS 16 5.262 11.115 -1.016 106 HB3 CYS 16 2HB CYS 16 3.907 10.562 -0.017 107 H LEU 17 H LEU 17 3.913 6.980 -1.281 108 HA LEU 17 HA LEU 17 3.439 6.129 1.491 109 HB2 LEU 17 1HB LEU 17 1.488 7.399 0.379 110 HB3 LEU 17 2HB LEU 17 1.298 5.934 -0.600 111 HG LEU 17 HG LEU 17 1.051 4.665 1.581 112 HD11 LEU 17 1HD1 LEU 17 2.029 6.433 3.007 113 HD12 LEU 17 2HD1 LEU 17 0.436 5.906 3.548 114 HD13 LEU 17 3HD1 LEU 17 0.613 7.434 2.687 115 HD21 LEU 17 3HD2 LEU 17 -1.300 5.301 1.831 116 HD22 LEU 17 1HD2 LEU 17 -0.838 5.171 0.133 117 HD23 LEU 17 2HD2 LEU 17 -1.005 6.759 0.882 118 H CYS 18 H CYS 18 2.817 3.860 1.686 119 HA CYS 18 HA CYS 18 3.800 2.234 -0.567 120 HB2 CYS 18 1HB CYS 18 4.108 1.661 2.386 121 HB3 CYS 18 2HB CYS 18 4.709 0.647 1.062 122 H CYS 19 H CYS 19 2.575 0.545 -1.203 123 HA CYS 19 HA CYS 19 0.021 0.163 0.186 124 HB2 CYS 19 1HB CYS 19 -0.010 0.791 -2.215 125 HB3 CYS 19 2HB CYS 19 0.823 -0.727 -2.591 126 H GLY 20 H GLY 20 0.109 -1.417 1.653 127 HA2 GLY 20 2HA GLY 20 1.946 -3.564 1.602 128 HA3 GLY 20 3HA GLY 20 0.522 -3.456 2.627 129 H LYS 21 H LYS 21 1.826 -5.621 0.885 130 HA LYS 21 HA LYS 21 0.357 -6.349 -1.290 131 HB2 LYS 21 1HB LYS 21 2.270 -7.631 -0.450 132 HB3 LYS 21 2HB LYS 21 1.297 -8.185 0.923 133 HG2 LYS 21 1HG LYS 21 0.079 -8.735 -1.683 134 HG3 LYS 21 2HG LYS 21 1.635 -9.540 -1.418 135 HD2 LYS 21 1HD LYS 21 0.476 -10.022 0.967 136 HD3 LYS 21 2HD LYS 21 -0.963 -9.941 -0.065 137 HE2 LYS 21 1HE LYS 21 -0.507 -11.901 -1.069 138 HE3 LYS 21 2HE LYS 21 1.210 -11.506 -1.230 139 HZ1 LYS 21 3HZ LYS 21 1.163 -13.312 0.211 140 HZ2 LYS 21 1HZ LYS 21 -0.176 -12.736 1.069 141 HZ3 LYS 21 2HZ LYS 21 1.330 -11.991 1.254 142 H TYR 22 H TYR 22 -0.638 -6.428 2.056 143 HA TYR 22 HA TYR 22 -3.037 -7.944 1.516 144 HB2 TYR 22 1HB TYR 22 -1.977 -6.532 3.968 145 HB3 TYR 22 2HB TYR 22 -3.563 -7.307 3.932 146 HD1 TYR 22 1HD TYR 22 0.063 -7.987 3.556 147 HD2 TYR 22 2HD TYR 22 -3.802 -9.633 4.228 148 HE1 TYR 22 1HE TYR 22 1.089 -10.152 4.115 149 HE2 TYR 22 2HE TYR 22 -2.787 -11.802 4.789 150 HH TYR 22 HH TYR 22 0.724 -12.290 4.609 151 H GLY 23 H GLY 23 -2.809 -5.616 -0.073 152 HA2 GLY 23 2HA GLY 23 -3.946 -3.706 -0.680 153 HA3 GLY 23 3HA GLY 23 -5.333 -4.565 -0.029 154 H PHE 24 H PHE 24 -2.497 -3.269 1.661 155 HA PHE 24 HA PHE 24 -4.274 -1.377 3.046 156 HB2 PHE 24 1HB PHE 24 -3.645 -3.512 4.361 157 HB3 PHE 24 2HB PHE 24 -2.035 -2.797 4.470 158 HD1 PHE 24 2HD PHE 24 -5.592 -1.857 5.079 159 HD2 PHE 24 1HD PHE 24 -1.526 -1.485 6.283 160 HE1 PHE 24 2HE PHE 24 -6.293 -0.522 7.023 161 HE2 PHE 24 1HE PHE 24 -2.221 -0.152 8.230 162 HZ PHE 24 HZ PHE 24 -4.606 0.334 8.602 163 H CYS 25 H CYS 25 -3.606 0.539 2.299 164 HA CYS 25 HA CYS 25 -0.789 1.040 1.801 165 HB2 CYS 25 1HB CYS 25 -3.339 2.534 1.284 166 HB3 CYS 25 2HB CYS 25 -1.782 3.375 1.188 167 H GLY 26 H GLY 26 0.544 1.911 3.241 168 HA2 GLY 26 2HA GLY 26 -0.488 3.811 5.209 169 HA3 GLY 26 3HA GLY 26 0.270 2.352 5.829 170 H SER 27 H SER 27 1.800 3.775 6.864 171 HA SER 27 HA SER 27 3.961 4.548 5.028 172 HB2 SER 27 1HB SER 27 2.601 6.544 5.829 173 HB3 SER 27 2HB SER 27 3.213 6.186 7.454 174 HG SER 27 HG SER 27 4.565 7.691 6.478 175 H GLY 28 H GLY 28 5.901 5.297 6.685 176 HA2 GLY 28 2HA GLY 28 7.434 4.606 8.262 177 HA3 GLY 28 3HA GLY 28 6.156 3.666 9.017 178 H ASP 29 H ASP 29 8.823 2.795 8.759 179 HA ASP 29 HA ASP 29 9.249 1.113 6.543 180 HB2 ASP 29 1HB ASP 29 10.338 0.980 9.366 181 HB3 ASP 29 2HB ASP 29 10.922 -0.020 8.028 182 HD2 ASP 29 HD ASP 29 12.848 2.522 6.774 183 H ALA 30 H ALA 30 7.146 0.827 9.199 184 HA ALA 30 HA ALA 30 7.045 -1.950 9.569 185 HB1 ALA 30 1HB ALA 30 4.674 -1.472 10.356 186 HB2 ALA 30 2HB ALA 30 5.978 -0.623 11.188 187 HB3 ALA 30 3HB ALA 30 5.009 0.219 9.979 188 H TYR 31 H TYR 31 5.602 0.128 7.149 189 HA TYR 31 HA TYR 31 4.424 -2.255 5.875 190 HB2 TYR 31 1HB TYR 31 3.486 0.622 5.737 191 HB3 TYR 31 2HB TYR 31 2.783 -0.715 4.826 192 HD1 TYR 31 1HD TYR 31 2.084 -2.806 6.351 193 HD2 TYR 31 2HD TYR 31 2.404 1.217 7.698 194 HE1 TYR 31 1HE TYR 31 0.565 -3.317 8.217 195 HE2 TYR 31 2HE TYR 31 0.886 0.717 9.568 196 HH TYR 31 HH TYR 31 -0.643 -0.804 10.342 197 H CYS 32 H CYS 32 6.622 0.338 5.599 198 HA CYS 32 HA CYS 32 6.745 0.224 2.695 199 HB2 CYS 32 1HB CYS 32 8.054 1.900 4.812 200 HB3 CYS 32 2HB CYS 32 8.717 1.866 3.169 201 H GLY 33 H GLY 33 8.366 -1.078 5.461 202 HA2 GLY 33 2HA GLY 33 10.882 -1.660 4.388 203 HA3 GLY 33 3HA GLY 33 10.095 -2.572 5.667 204 H ALA 34 H ALA 34 11.730 -3.814 3.823 205 HA ALA 34 HA ALA 34 10.148 -4.964 1.710 206 HB1 ALA 34 1HB ALA 34 12.398 -6.549 1.994 207 HB2 ALA 34 2HB ALA 34 12.214 -5.174 0.906 208 HB3 ALA 34 3HB ALA 34 12.937 -4.947 2.497 209 H GLY 35 H GLY 35 8.610 -6.405 2.143 210 HA2 GLY 35 2HA GLY 35 8.881 -8.936 2.997 211 HA3 GLY 35 3HA GLY 35 8.753 -8.066 4.519 212 H SER 36 H SER 36 6.945 -6.065 3.178 213 HA SER 36 HA SER 36 4.552 -7.702 2.764 214 HB2 SER 36 1HB SER 36 4.760 -7.018 5.206 215 HB3 SER 36 2HB SER 36 4.542 -5.347 4.657 216 HG SER 36 HG SER 36 2.718 -7.467 4.167 217 H CYS 37 H CYS 37 6.465 -5.636 1.391 218 HA CYS 37 HA CYS 37 4.533 -3.629 0.550 219 HB2 CYS 37 1HB CYS 37 6.981 -3.153 1.044 220 HB3 CYS 37 2HB CYS 37 7.346 -3.977 -0.481 221 H GLN 38 H GLN 38 3.498 -3.595 -1.365 222 HA GLN 38 HA GLN 38 4.178 -5.684 -3.326 223 HB2 GLN 38 1HB GLN 38 2.146 -6.339 -2.190 224 HB3 GLN 38 2HB GLN 38 1.434 -4.745 -2.481 225 HG2 GLN 38 1HG GLN 38 2.176 -5.719 -5.007 226 HG3 GLN 38 2HG GLN 38 1.424 -7.074 -4.152 227 HE21 GLN 38 1HE2 GLN 38 -0.639 -6.447 -2.959 228 HE22 GLN 38 2HE2 GLN 38 -1.749 -5.453 -3.834 229 H SER 39 H SER 39 2.396 -2.625 -2.928 230 HA SER 39 HA SER 39 3.423 -1.799 -5.561 231 HB2 SER 39 1HB SER 39 0.922 -2.452 -5.459 232 HB3 SER 39 2HB SER 39 0.717 -0.942 -4.555 233 HG SER 39 HG SER 39 0.985 -1.287 -7.203 234 H GLN 40 H GLN 40 3.642 0.503 -5.855 235 HA GLN 40 HA GLN 40 4.405 2.549 -5.222 236 HB2 GLN 40 1HB GLN 40 2.399 2.014 -3.027 237 HB3 GLN 40 2HB GLN 40 3.274 3.547 -3.173 238 HG2 GLN 40 1HG GLN 40 1.240 3.966 -4.217 239 HG3 GLN 40 2HG GLN 40 2.357 3.647 -5.551 240 HE21 GLN 40 1HE2 GLN 40 1.252 2.671 -7.091 241 HE22 GLN 40 2HE2 GLN 40 0.194 1.320 -6.881 242 H CYS 41 H CYS 41 6.100 0.488 -4.596 243 HA CYS 41 HA CYS 41 6.959 0.676 -1.854 244 HB2 CYS 41 1HB CYS 41 8.111 -0.663 -4.298 245 HB3 CYS 41 2HB CYS 41 8.906 -0.712 -2.716 246 H ARG 42 H ARG 42 7.065 3.137 -2.199 247 HA ARG 42 HA ARG 42 9.819 3.872 -2.267 248 HB2 ARG 42 1HB ARG 42 9.107 3.764 -4.725 249 HB3 ARG 42 2HB ARG 42 8.121 5.192 -4.374 250 HG2 ARG 42 1HG ARG 42 10.560 5.917 -3.355 251 HG3 ARG 42 2HG ARG 42 10.998 4.960 -4.781 252 HD2 ARG 42 1HD ARG 42 8.982 6.475 -5.797 253 HD3 ARG 42 2HD ARG 42 9.666 7.578 -4.594 254 HE ARG 42 HE ARG 42 11.551 7.788 -5.888 255 HH11 ARG 42 1HH1 ARG 42 9.648 5.106 -7.030 256 HH12 ARG 42 2HH1 ARG 42 10.587 4.883 -8.469 257 HH21 ARG 42 1HH2 ARG 42 12.795 7.505 -7.779 258 HH22 ARG 42 2HH2 ARG 42 12.377 6.248 -8.894 259 H GLY 43 H GLY 43 7.353 4.030 -0.600 260 HA2 GLY 43 2HA GLY 43 6.510 6.742 -0.468 261 HA3 GLY 43 3HA GLY 43 6.268 5.522 0.772 262 H CYS 44 H CYS 44 6.683 7.825 1.837 263 HA CYS 44 HA CYS 44 9.544 8.247 2.261 264 HB2 CYS 44 1HB CYS 44 7.275 9.846 3.436 265 HB3 CYS 44 2HB CYS 44 8.966 10.339 3.246 Start of MODEL 17 1 H1 ALA 1 H ALA 1 -6.060 6.304 7.459 2 HA ALA 1 HA ALA 1 -3.874 4.776 6.249 3 HB1 ALA 1 1HB ALA 1 -6.054 3.514 7.909 4 HB2 ALA 1 2HB ALA 1 -4.802 2.657 7.010 5 HB3 ALA 1 3HB ALA 1 -4.362 3.676 8.380 6 H GLN 2 H GLN 2 -4.419 3.686 4.365 7 HA GLN 2 HA GLN 2 -7.182 3.935 3.416 8 HB2 GLN 2 1HB GLN 2 -6.253 4.581 1.150 9 HB3 GLN 2 2HB GLN 2 -6.161 5.824 2.410 10 HG2 GLN 2 1HG GLN 2 -3.776 4.178 2.361 11 HG3 GLN 2 2HG GLN 2 -4.095 4.936 0.794 12 HE21 GLN 2 1HE2 GLN 2 -3.127 5.421 4.047 13 HE22 GLN 2 2HE2 GLN 2 -2.788 7.111 3.930 14 H ARG 3 H ARG 3 -7.831 2.376 1.923 15 HA ARG 3 HA ARG 3 -6.120 0.003 1.864 16 HB2 ARG 3 1HB ARG 3 -9.048 0.313 1.155 17 HB3 ARG 3 2HB ARG 3 -8.154 -1.213 1.237 18 HG2 ARG 3 1HG ARG 3 -7.660 -0.417 3.702 19 HG3 ARG 3 2HG ARG 3 -9.134 0.528 3.435 20 HD2 ARG 3 1HD ARG 3 -10.363 -1.279 3.865 21 HD3 ARG 3 2HD ARG 3 -9.641 -2.069 2.455 22 HE ARG 3 HE ARG 3 -8.343 -3.324 3.863 23 HH11 ARG 3 1HH1 ARG 3 -9.658 -0.626 5.626 24 HH12 ARG 3 2HH1 ARG 3 -9.100 -1.192 7.165 25 HH21 ARG 3 1HH2 ARG 3 -7.604 -4.080 5.884 26 HH22 ARG 3 2HH2 ARG 3 -7.931 -3.157 7.310 27 H CYS 4 H CYS 4 -5.532 -1.035 -0.019 28 HA CYS 4 HA CYS 4 -6.314 0.168 -2.569 29 HB2 CYS 4 1HB CYS 4 -3.873 -0.003 -3.286 30 HB3 CYS 4 2HB CYS 4 -4.301 1.338 -2.211 31 H GLY 5 H GLY 5 -4.871 -1.216 -4.331 32 HA2 GLY 5 2HA GLY 5 -4.650 -3.250 -5.373 33 HA3 GLY 5 3HA GLY 5 -4.466 -3.952 -3.773 34 H ASP 6 H ASP 6 -5.678 -5.779 -4.268 35 HA ASP 6 HA ASP 6 -8.195 -5.803 -5.479 36 HB2 ASP 6 1HB ASP 6 -6.577 -7.754 -4.864 37 HB3 ASP 6 2HB ASP 6 -7.467 -7.773 -3.334 38 HD2 ASP 6 HD ASP 6 -10.036 -8.361 -6.230 39 H GLN 7 H GLN 7 -7.246 -4.824 -2.330 40 HA GLN 7 HA GLN 7 -9.841 -5.170 -1.123 41 HB2 GLN 7 1HB GLN 7 -7.316 -3.782 -0.215 42 HB3 GLN 7 2HB GLN 7 -8.798 -3.828 0.750 43 HG2 GLN 7 1HG GLN 7 -7.611 -6.384 -0.244 44 HG3 GLN 7 2HG GLN 7 -6.909 -5.569 1.161 45 HE21 GLN 7 1HE2 GLN 7 -7.490 -6.992 2.713 46 HE22 GLN 7 2HE2 GLN 7 -9.125 -7.343 3.144 47 H ALA 8 H ALA 8 -8.752 -3.106 -3.398 48 HA ALA 8 HA ALA 8 -10.749 -1.090 -2.669 49 HB1 ALA 8 1HB ALA 8 -8.046 -0.292 -3.722 50 HB2 ALA 8 2HB ALA 8 -9.322 0.750 -3.091 51 HB3 ALA 8 3HB ALA 8 -8.439 -0.321 -2.003 52 H ARG 9 H ARG 9 -10.828 -3.260 -4.555 53 HA ARG 9 HA ARG 9 -11.456 -3.700 -6.696 54 HB2 ARG 9 1HB ARG 9 -12.980 -1.725 -6.058 55 HB3 ARG 9 2HB ARG 9 -11.904 -0.749 -7.070 56 HG2 ARG 9 1HG ARG 9 -12.699 -1.600 -9.001 57 HG3 ARG 9 2HG ARG 9 -12.924 -3.216 -8.310 58 HD2 ARG 9 1HD ARG 9 -15.057 -2.803 -7.666 59 HD3 ARG 9 2HD ARG 9 -14.694 -1.128 -7.228 60 HE ARG 9 HE ARG 9 -14.571 -1.243 -9.985 61 HH11 ARG 9 1HH1 ARG 9 -16.950 -1.803 -7.506 62 HH12 ARG 9 2HH1 ARG 9 -18.289 -1.349 -8.506 63 HH21 ARG 9 1HH2 ARG 9 -16.327 -0.643 -11.313 64 HH22 ARG 9 2HH2 ARG 9 -17.935 -0.690 -10.671 65 H GLY 10 H GLY 10 -8.663 -3.047 -6.120 66 HA2 GLY 10 2HA GLY 10 -6.761 -3.078 -7.448 67 HA3 GLY 10 3HA GLY 10 -7.775 -2.778 -8.851 68 H ALA 11 H ALA 11 -8.019 -0.705 -6.084 69 HA ALA 11 HA ALA 11 -7.248 1.571 -7.665 70 HB1 ALA 11 1HB ALA 11 -7.899 1.478 -4.724 71 HB2 ALA 11 2HB ALA 11 -7.900 2.896 -5.774 72 HB3 ALA 11 3HB ALA 11 -9.100 1.625 -6.008 73 H LYS 12 H LYS 12 -5.382 2.695 -7.618 74 HA LYS 12 HA LYS 12 -3.184 1.562 -6.056 75 HB2 LYS 12 1HB LYS 12 -3.264 3.458 -8.410 76 HB3 LYS 12 2HB LYS 12 -1.775 3.049 -7.542 77 HG2 LYS 12 1HG LYS 12 -1.838 0.806 -8.234 78 HG3 LYS 12 2HG LYS 12 -3.528 0.937 -8.752 79 HD2 LYS 12 1HD LYS 12 -2.367 1.000 -10.769 80 HD3 LYS 12 2HD LYS 12 -2.650 2.713 -10.412 81 HE2 LYS 12 1HE LYS 12 -0.339 2.654 -9.264 82 HE3 LYS 12 2HE LYS 12 -0.113 1.132 -10.141 83 HZ1 LYS 12 3HZ LYS 12 -0.938 3.587 -11.560 84 HZ2 LYS 12 1HZ LYS 12 -0.190 2.202 -12.183 85 HZ3 LYS 12 2HZ LYS 12 0.693 3.282 -11.227 86 H CYS 13 H CYS 13 -1.632 3.026 -5.031 87 HA CYS 13 HA CYS 13 -3.011 5.318 -3.813 88 HB2 CYS 13 1HB CYS 13 -0.861 3.454 -2.862 89 HB3 CYS 13 2HB CYS 13 -1.048 5.051 -2.115 90 HA PRO 14 HA PRO 14 -0.238 8.242 -5.544 91 HB2 PRO 14 1HB PRO 14 0.073 10.025 -3.488 92 HB3 PRO 14 2HB PRO 14 -1.414 9.867 -4.424 93 HG2 PRO 14 1HG PRO 14 -0.706 8.676 -1.763 94 HG3 PRO 14 2HG PRO 14 -2.227 9.494 -2.278 95 HD2 PRO 14 1HD PRO 14 -1.996 6.795 -2.117 96 HD3 PRO 14 2HD PRO 14 -3.006 7.599 -3.332 97 H ASN 15 H ASN 15 1.812 9.625 -4.788 98 HA ASN 15 HA ASN 15 3.846 7.677 -4.213 99 HB2 ASN 15 1HB ASN 15 4.279 10.656 -4.440 100 HB3 ASN 15 2HB ASN 15 5.412 9.350 -4.809 101 HD21 ASN 15 1HD2 ASN 15 4.288 7.717 -6.457 102 HD22 ASN 15 2HD2 ASN 15 3.704 8.491 -7.887 103 H CYS 16 H CYS 16 5.670 8.374 -2.668 104 HA CYS 16 HA CYS 16 6.395 8.764 -0.546 105 HB2 CYS 16 1HB CYS 16 5.358 11.040 -1.090 106 HB3 CYS 16 2HB CYS 16 3.980 10.513 -0.110 107 H LEU 17 H LEU 17 3.982 6.914 -1.316 108 HA LEU 17 HA LEU 17 3.444 6.112 1.457 109 HB2 LEU 17 1HB LEU 17 1.527 7.376 0.284 110 HB3 LEU 17 2HB LEU 17 1.347 5.896 -0.675 111 HG LEU 17 HG LEU 17 1.045 4.666 1.522 112 HD11 LEU 17 1HD1 LEU 17 0.669 7.475 2.551 113 HD12 LEU 17 2HD1 LEU 17 1.994 6.391 2.974 114 HD13 LEU 17 3HD1 LEU 17 0.342 5.986 3.439 115 HD21 LEU 17 3HD2 LEU 17 -0.797 5.229 -0.016 116 HD22 LEU 17 1HD2 LEU 17 -1.005 6.767 0.822 117 HD23 LEU 17 2HD2 LEU 17 -1.299 5.251 1.675 118 H CYS 18 H CYS 18 2.800 3.850 1.678 119 HA CYS 18 HA CYS 18 3.819 2.179 -0.526 120 HB2 CYS 18 1HB CYS 18 4.060 1.656 2.441 121 HB3 CYS 18 2HB CYS 18 4.678 0.612 1.150 122 H CYS 19 H CYS 19 2.598 0.489 -1.162 123 HA CYS 19 HA CYS 19 0.009 0.149 0.177 124 HB2 CYS 19 1HB CYS 19 0.036 0.736 -2.232 125 HB3 CYS 19 2HB CYS 19 0.868 -0.792 -2.567 126 H GLY 20 H GLY 20 0.054 -1.408 1.672 127 HA2 GLY 20 2HA GLY 20 1.875 -3.568 1.699 128 HA3 GLY 20 3HA GLY 20 0.429 -3.431 2.689 129 H LYS 21 H LYS 21 1.755 -5.635 1.013 130 HA LYS 21 HA LYS 21 0.328 -6.390 -1.181 131 HB2 LYS 21 1HB LYS 21 2.183 -7.705 -0.384 132 HB3 LYS 21 2HB LYS 21 1.297 -8.128 1.091 133 HG2 LYS 21 1HG LYS 21 0.315 -9.864 0.116 134 HG3 LYS 21 2HG LYS 21 -0.192 -8.875 -1.265 135 HD2 LYS 21 1HD LYS 21 1.959 -9.161 -2.335 136 HD3 LYS 21 2HD LYS 21 2.574 -10.030 -0.917 137 HE2 LYS 21 1HE LYS 21 2.021 -11.685 -2.535 138 HE3 LYS 21 2HE LYS 21 0.759 -11.730 -1.295 139 HZ1 LYS 21 3HZ LYS 21 -0.461 -10.120 -2.874 140 HZ2 LYS 21 1HZ LYS 21 -0.441 -11.771 -3.245 141 HZ3 LYS 21 2HZ LYS 21 0.599 -10.710 -4.052 142 H TYR 22 H TYR 22 -0.740 -6.404 2.142 143 HA TYR 22 HA TYR 22 -3.138 -7.913 1.576 144 HB2 TYR 22 1HB TYR 22 -2.437 -6.328 4.059 145 HB3 TYR 22 2HB TYR 22 -3.685 -7.567 3.913 146 HD1 TYR 22 2HD TYR 22 -3.001 -9.960 3.476 147 HD2 TYR 22 1HD TYR 22 -0.205 -6.946 4.569 148 HE1 TYR 22 2HE TYR 22 -1.395 -11.700 4.139 149 HE2 TYR 22 1HE TYR 22 1.410 -8.677 5.234 150 HH TYR 22 HH TYR 22 1.894 -10.900 5.079 151 H GLY 23 H GLY 23 -2.857 -5.613 -0.047 152 HA2 GLY 23 2HA GLY 23 -3.967 -3.706 -0.711 153 HA3 GLY 23 3HA GLY 23 -5.374 -4.546 -0.075 154 H PHE 24 H PHE 24 -2.566 -3.239 1.653 155 HA PHE 24 HA PHE 24 -4.359 -1.311 2.966 156 HB2 PHE 24 1HB PHE 24 -3.841 -3.384 4.363 157 HB3 PHE 24 2HB PHE 24 -2.178 -2.797 4.429 158 HD1 PHE 24 2HD PHE 24 -5.643 -1.583 5.076 159 HD2 PHE 24 1HD PHE 24 -1.535 -1.459 6.180 160 HE1 PHE 24 2HE PHE 24 -6.205 -0.145 6.990 161 HE2 PHE 24 1HE PHE 24 -2.090 -0.020 8.097 162 HZ PHE 24 HZ PHE 24 -4.427 0.640 8.504 163 H CYS 25 H CYS 25 -3.660 0.587 2.205 164 HA CYS 25 HA CYS 25 -0.828 1.058 1.760 165 HB2 CYS 25 1HB CYS 25 -3.354 2.562 1.164 166 HB3 CYS 25 2HB CYS 25 -1.790 3.391 1.088 167 H GLY 26 H GLY 26 0.480 1.943 3.214 168 HA2 GLY 26 2HA GLY 26 -0.579 3.882 5.128 169 HA3 GLY 26 3HA GLY 26 0.154 2.428 5.788 170 H SER 27 H SER 27 1.672 3.856 6.832 171 HA SER 27 HA SER 27 3.877 4.583 5.031 172 HB2 SER 27 1HB SER 27 2.518 6.603 5.769 173 HB3 SER 27 2HB SER 27 3.089 6.267 7.413 174 HG SER 27 HG SER 27 4.414 7.404 5.314 175 H GLY 28 H GLY 28 5.787 5.346 6.718 176 HA2 GLY 28 2HA GLY 28 7.281 4.671 8.339 177 HA3 GLY 28 3HA GLY 28 5.980 3.753 9.082 178 H ASP 29 H ASP 29 8.644 2.857 8.897 179 HA ASP 29 HA ASP 29 9.104 1.134 6.720 180 HB2 ASP 29 1HB ASP 29 10.194 1.377 9.499 181 HB3 ASP 29 2HB ASP 29 10.573 -0.070 8.555 182 HD2 ASP 29 HD ASP 29 12.709 1.659 6.461 183 H ALA 30 H ALA 30 6.940 0.910 9.332 184 HA ALA 30 HA ALA 30 6.808 -1.860 9.746 185 HB1 ALA 30 1HB ALA 30 4.204 -0.825 10.034 186 HB2 ALA 30 2HB ALA 30 5.396 -1.137 11.296 187 HB3 ALA 30 3HB ALA 30 5.318 0.449 10.530 188 H TYR 31 H TYR 31 5.434 0.189 7.261 189 HA TYR 31 HA TYR 31 4.267 -2.206 5.999 190 HB2 TYR 31 1HB TYR 31 3.354 0.678 5.815 191 HB3 TYR 31 2HB TYR 31 2.673 -0.655 4.878 192 HD1 TYR 31 2HD TYR 31 1.494 -2.531 6.068 193 HD2 TYR 31 1HD TYR 31 2.629 1.060 8.046 194 HE1 TYR 31 2HE TYR 31 -0.092 -3.034 7.880 195 HE2 TYR 31 1HE TYR 31 1.048 0.567 9.864 196 HH TYR 31 HH TYR 31 -0.395 -2.457 10.273 197 H CYS 32 H CYS 32 6.491 0.365 5.730 198 HA CYS 32 HA CYS 32 6.680 0.201 2.831 199 HB2 CYS 32 1HB CYS 32 7.953 1.902 4.949 200 HB3 CYS 32 2HB CYS 32 8.654 1.835 3.323 201 H GLY 33 H GLY 33 8.226 -1.068 5.655 202 HA2 GLY 33 2HA GLY 33 10.761 -1.687 4.649 203 HA3 GLY 33 3HA GLY 33 9.937 -2.572 5.925 204 H ALA 34 H ALA 34 11.604 -3.857 4.140 205 HA ALA 34 HA ALA 34 10.061 -5.029 2.010 206 HB1 ALA 34 1HB ALA 34 12.148 -6.605 1.997 207 HB2 ALA 34 2HB ALA 34 12.285 -4.938 1.433 208 HB3 ALA 34 3HB ALA 34 12.834 -5.369 3.052 209 H GLY 35 H GLY 35 8.499 -6.448 2.434 210 HA2 GLY 35 2HA GLY 35 8.733 -8.968 3.334 211 HA3 GLY 35 3HA GLY 35 8.579 -8.072 4.838 212 H SER 36 H SER 36 6.816 -6.081 3.424 213 HA SER 36 HA SER 36 4.420 -7.705 2.985 214 HB2 SER 36 1HB SER 36 4.369 -7.136 5.361 215 HB3 SER 36 2HB SER 36 4.593 -5.422 4.967 216 HG SER 36 HG SER 36 2.474 -5.461 5.033 217 H CYS 37 H CYS 37 6.379 -5.677 1.621 218 HA CYS 37 HA CYS 37 4.482 -3.670 0.703 219 HB2 CYS 37 1HB CYS 37 6.921 -3.202 1.244 220 HB3 CYS 37 2HB CYS 37 7.316 -4.056 -0.258 221 H GLN 38 H GLN 38 3.491 -3.660 -1.235 222 HA GLN 38 HA GLN 38 4.199 -5.787 -3.144 223 HB2 GLN 38 1HB GLN 38 2.138 -6.409 -2.043 224 HB3 GLN 38 2HB GLN 38 1.443 -4.815 -2.377 225 HG2 GLN 38 1HG GLN 38 2.234 -5.836 -4.869 226 HG3 GLN 38 2HG GLN 38 1.452 -7.169 -4.009 227 HE21 GLN 38 1HE2 GLN 38 -0.631 -6.505 -2.871 228 HE22 GLN 38 2HE2 GLN 38 -1.713 -5.519 -3.789 229 H SER 39 H SER 39 2.428 -2.709 -2.838 230 HA SER 39 HA SER 39 3.519 -1.935 -5.461 231 HB2 SER 39 1HB SER 39 1.010 -2.567 -5.401 232 HB3 SER 39 2HB SER 39 0.799 -1.040 -4.527 233 HG SER 39 HG SER 39 1.943 -0.054 -6.354 234 H GLN 40 H GLN 40 3.762 0.361 -5.788 235 HA GLN 40 HA GLN 40 4.527 2.411 -5.171 236 HB2 GLN 40 1HB GLN 40 2.471 1.928 -3.013 237 HB3 GLN 40 2HB GLN 40 3.360 3.450 -3.164 238 HG2 GLN 40 1HG GLN 40 1.354 3.871 -4.260 239 HG3 GLN 40 2HG GLN 40 2.497 3.519 -5.564 240 HE21 GLN 40 1HE2 GLN 40 1.421 2.521 -7.111 241 HE22 GLN 40 2HE2 GLN 40 0.345 1.187 -6.900 242 H CYS 41 H CYS 41 6.193 0.349 -4.476 243 HA CYS 41 HA CYS 41 6.995 0.577 -1.719 244 HB2 CYS 41 1HB CYS 41 8.187 -0.814 -4.116 245 HB3 CYS 41 2HB CYS 41 8.949 -0.841 -2.517 246 H ARG 42 H ARG 42 7.126 3.030 -2.102 247 HA ARG 42 HA ARG 42 9.888 3.745 -2.125 248 HB2 ARG 42 1HB ARG 42 9.191 3.600 -4.600 249 HB3 ARG 42 2HB ARG 42 8.260 5.070 -4.278 250 HG2 ARG 42 1HG ARG 42 10.641 5.815 -3.262 251 HG3 ARG 42 2HG ARG 42 11.168 4.692 -4.529 252 HD2 ARG 42 1HD ARG 42 9.236 6.152 -5.825 253 HD3 ARG 42 2HD ARG 42 9.973 7.352 -4.755 254 HE ARG 42 HE ARG 42 11.835 7.320 -6.074 255 HH11 ARG 42 1HH1 ARG 42 9.988 4.429 -6.672 256 HH12 ARG 42 2HH1 ARG 42 10.991 3.904 -7.984 257 HH21 ARG 42 1HH2 ARG 42 13.162 6.638 -7.799 258 HH22 ARG 42 2HH2 ARG 42 12.796 5.161 -8.623 259 H GLY 43 H GLY 43 7.389 3.947 -0.514 260 HA2 GLY 43 2HA GLY 43 6.563 6.667 -0.444 261 HA3 GLY 43 3HA GLY 43 6.287 5.471 0.813 262 H CYS 44 H CYS 44 6.697 7.788 1.847 263 HA CYS 44 HA CYS 44 9.552 8.198 2.321 264 HB2 CYS 44 1HB CYS 44 7.271 9.832 3.423 265 HB3 CYS 44 2HB CYS 44 8.970 10.311 3.259 Start of MODEL 18 1 H1 ALA 1 H ALA 1 -4.736 6.720 7.831 2 HA ALA 1 HA ALA 1 -3.718 4.386 6.520 3 HB1 ALA 1 1HB ALA 1 -4.417 4.007 8.713 4 HB2 ALA 1 2HB ALA 1 -5.933 4.878 8.481 5 HB3 ALA 1 3HB ALA 1 -5.702 3.296 7.735 6 H GLN 2 H GLN 2 -4.234 3.804 4.523 7 HA GLN 2 HA GLN 2 -7.011 4.098 3.632 8 HB2 GLN 2 1HB GLN 2 -6.124 4.732 1.347 9 HB3 GLN 2 2HB GLN 2 -5.981 5.970 2.604 10 HG2 GLN 2 1HG GLN 2 -3.624 4.297 2.520 11 HG3 GLN 2 2HG GLN 2 -3.966 5.026 0.944 12 HE21 GLN 2 1HE2 GLN 2 -3.690 7.184 0.652 13 HE22 GLN 2 2HE2 GLN 2 -3.034 8.240 1.851 14 H ARG 3 H ARG 3 -7.716 2.547 2.154 15 HA ARG 3 HA ARG 3 -6.042 0.149 2.060 16 HB2 ARG 3 1HB ARG 3 -8.978 0.503 1.409 17 HB3 ARG 3 2HB ARG 3 -8.107 -1.037 1.481 18 HG2 ARG 3 1HG ARG 3 -7.574 0.004 3.948 19 HG3 ARG 3 2HG ARG 3 -9.215 0.594 3.637 20 HD2 ARG 3 1HD ARG 3 -8.265 -2.277 3.574 21 HD3 ARG 3 2HD ARG 3 -9.354 -1.531 4.752 22 HE ARG 3 HE ARG 3 -10.369 -1.317 2.097 23 HH11 ARG 3 1HH1 ARG 3 -10.015 -3.492 4.793 24 HH12 ARG 3 2HH1 ARG 3 -11.394 -4.453 4.366 25 HH21 ARG 3 1HH2 ARG 3 -12.185 -2.574 1.526 26 HH22 ARG 3 2HH2 ARG 3 -12.627 -3.929 2.507 27 H CYS 4 H CYS 4 -5.507 -0.898 0.167 28 HA CYS 4 HA CYS 4 -6.325 0.315 -2.367 29 HB2 CYS 4 1HB CYS 4 -3.902 0.106 -3.133 30 HB3 CYS 4 2HB CYS 4 -4.287 1.456 -2.052 31 H GLY 5 H GLY 5 -4.940 -1.091 -4.157 32 HA2 GLY 5 2HA GLY 5 -4.771 -3.128 -5.202 33 HA3 GLY 5 3HA GLY 5 -4.563 -3.833 -3.606 34 H ASP 6 H ASP 6 -5.811 -5.641 -4.076 35 HA ASP 6 HA ASP 6 -8.356 -5.628 -5.232 36 HB2 ASP 6 1HB ASP 6 -6.763 -7.607 -4.671 37 HB3 ASP 6 2HB ASP 6 -7.587 -7.607 -3.107 38 HD2 ASP 6 HD ASP 6 -9.644 -8.774 -6.289 39 H GLN 7 H GLN 7 -7.323 -4.665 -2.105 40 HA GLN 7 HA GLN 7 -9.896 -4.975 -0.840 41 HB2 GLN 7 1HB GLN 7 -7.343 -3.600 0.018 42 HB3 GLN 7 2HB GLN 7 -8.802 -3.671 1.018 43 HG2 GLN 7 1HG GLN 7 -7.199 -6.035 0.043 44 HG3 GLN 7 2HG GLN 7 -7.210 -5.374 1.684 45 HE21 GLN 7 1HE2 GLN 7 -8.432 -7.738 -0.236 46 HE22 GLN 7 2HE2 GLN 7 -9.851 -8.140 0.663 47 H ALA 8 H ALA 8 -8.827 -2.923 -3.139 48 HA ALA 8 HA ALA 8 -10.778 -0.881 -2.365 49 HB1 ALA 8 1HB ALA 8 -8.023 -0.203 -3.384 50 HB2 ALA 8 2HB ALA 8 -9.301 0.934 -2.952 51 HB3 ALA 8 3HB ALA 8 -8.545 -0.058 -1.705 52 H ARG 9 H ARG 9 -10.929 -3.048 -4.251 53 HA ARG 9 HA ARG 9 -11.608 -3.478 -6.378 54 HB2 ARG 9 1HB ARG 9 -13.114 -1.519 -5.723 55 HB3 ARG 9 2HB ARG 9 -12.031 -0.513 -6.697 56 HG2 ARG 9 1HG ARG 9 -13.072 -1.093 -8.564 57 HG3 ARG 9 2HG ARG 9 -12.807 -2.810 -8.212 58 HD2 ARG 9 1HD ARG 9 -14.811 -2.865 -6.816 59 HD3 ARG 9 2HD ARG 9 -15.059 -1.137 -7.104 60 HE ARG 9 HE ARG 9 -15.961 -1.639 -9.146 61 HH11 ARG 9 1HH1 ARG 9 -14.235 -4.414 -7.949 62 HH12 ARG 9 2HH1 ARG 9 -14.796 -5.469 -9.204 63 HH21 ARG 9 1HH2 ARG 9 -16.707 -3.017 -10.805 64 HH22 ARG 9 2HH2 ARG 9 -16.201 -4.672 -10.828 65 H GLY 10 H GLY 10 -8.794 -2.862 -5.862 66 HA2 GLY 10 2HA GLY 10 -6.923 -2.916 -7.230 67 HA3 GLY 10 3HA GLY 10 -7.962 -2.603 -8.612 68 H ALA 11 H ALA 11 -8.118 -0.528 -5.837 69 HA ALA 11 HA ALA 11 -7.357 1.739 -7.434 70 HB1 ALA 11 1HB ALA 11 -7.943 3.070 -5.525 71 HB2 ALA 11 2HB ALA 11 -9.166 1.816 -5.732 72 HB3 ALA 11 3HB ALA 11 -7.937 1.651 -4.478 73 H LYS 12 H LYS 12 -5.479 2.845 -7.425 74 HA LYS 12 HA LYS 12 -3.255 1.681 -5.923 75 HB2 LYS 12 1HB LYS 12 -3.324 3.643 -8.227 76 HB3 LYS 12 2HB LYS 12 -1.841 3.076 -7.439 77 HG2 LYS 12 1HG LYS 12 -2.141 0.864 -8.207 78 HG3 LYS 12 2HG LYS 12 -3.811 1.195 -8.704 79 HD2 LYS 12 1HD LYS 12 -2.609 1.209 -10.715 80 HD3 LYS 12 2HD LYS 12 -2.800 2.923 -10.304 81 HE2 LYS 12 1HE LYS 12 -0.589 3.232 -10.142 82 HE3 LYS 12 2HE LYS 12 -0.408 1.802 -9.117 83 HZ1 LYS 12 3HZ LYS 12 0.805 1.688 -11.264 84 HZ2 LYS 12 1HZ LYS 12 -0.683 1.675 -12.069 85 HZ3 LYS 12 2HZ LYS 12 -0.275 0.409 -11.024 86 H CYS 13 H CYS 13 -1.663 3.120 -4.927 87 HA CYS 13 HA CYS 13 -2.983 5.426 -3.673 88 HB2 CYS 13 1HB CYS 13 -0.839 3.530 -2.775 89 HB3 CYS 13 2HB CYS 13 -0.988 5.126 -2.020 90 HA PRO 14 HA PRO 14 -0.209 8.318 -5.457 91 HB2 PRO 14 1HB PRO 14 0.170 10.091 -3.404 92 HB3 PRO 14 2HB PRO 14 -1.338 9.955 -4.306 93 HG2 PRO 14 1HG PRO 14 -0.587 8.746 -1.665 94 HG3 PRO 14 2HG PRO 14 -2.110 9.586 -2.143 95 HD2 PRO 14 1HD PRO 14 -1.912 6.884 -1.995 96 HD3 PRO 14 2HD PRO 14 -2.936 7.704 -3.186 97 H ASN 15 H ASN 15 1.875 9.671 -4.741 98 HA ASN 15 HA ASN 15 3.894 7.693 -4.217 99 HB2 ASN 15 1HB ASN 15 4.001 10.658 -4.802 100 HB3 ASN 15 2HB ASN 15 5.447 9.693 -4.483 101 HD21 ASN 15 1HD2 ASN 15 4.072 11.085 -6.902 102 HD22 ASN 15 2HD2 ASN 15 4.275 9.925 -8.165 103 H CYS 16 H CYS 16 5.762 8.363 -2.711 104 HA CYS 16 HA CYS 16 6.538 8.736 -0.605 105 HB2 CYS 16 1HB CYS 16 5.524 11.027 -1.122 106 HB3 CYS 16 2HB CYS 16 4.160 10.519 -0.113 107 H LEU 17 H LEU 17 4.090 6.918 -1.325 108 HA LEU 17 HA LEU 17 3.598 6.120 1.459 109 HB2 LEU 17 1HB LEU 17 1.673 7.412 0.327 110 HB3 LEU 17 2HB LEU 17 1.453 5.936 -0.629 111 HG LEU 17 HG LEU 17 1.178 4.706 1.569 112 HD11 LEU 17 1HD1 LEU 17 2.176 6.360 3.034 113 HD12 LEU 17 2HD1 LEU 17 0.499 6.067 3.493 114 HD13 LEU 17 3HD1 LEU 17 0.926 7.527 2.601 115 HD21 LEU 17 3HD2 LEU 17 -0.849 6.843 0.916 116 HD22 LEU 17 1HD2 LEU 17 -1.152 5.335 1.781 117 HD23 LEU 17 2HD2 LEU 17 -0.690 5.298 0.079 118 H CYS 18 H CYS 18 2.925 3.867 1.688 119 HA CYS 18 HA CYS 18 3.875 2.187 -0.539 120 HB2 CYS 18 1HB CYS 18 4.174 1.654 2.424 121 HB3 CYS 18 2HB CYS 18 4.751 0.606 1.116 122 H CYS 19 H CYS 19 2.617 0.515 -1.149 123 HA CYS 19 HA CYS 19 0.053 0.207 0.245 124 HB2 CYS 19 1HB CYS 19 0.036 0.795 -2.165 125 HB3 CYS 19 2HB CYS 19 0.840 -0.744 -2.517 126 H GLY 20 H GLY 20 0.108 -1.351 1.738 127 HA2 GLY 20 2HA GLY 20 1.901 -3.535 1.725 128 HA3 GLY 20 3HA GLY 20 0.479 -3.379 2.746 129 H LYS 21 H LYS 21 1.737 -5.601 1.042 130 HA LYS 21 HA LYS 21 0.253 -6.334 -1.121 131 HB2 LYS 21 1HB LYS 21 2.081 -7.701 -0.422 132 HB3 LYS 21 2HB LYS 21 1.301 -8.049 1.130 133 HG2 LYS 21 1HG LYS 21 1.151 -9.979 -0.308 134 HG3 LYS 21 2HG LYS 21 -0.462 -9.290 -0.051 135 HD2 LYS 21 1HD LYS 21 -0.575 -8.403 -2.213 136 HD3 LYS 21 2HD LYS 21 1.180 -8.511 -2.438 137 HE2 LYS 21 1HE LYS 21 -0.512 -10.977 -2.059 138 HE3 LYS 21 2HE LYS 21 -0.295 -10.226 -3.648 139 HZ1 LYS 21 3HZ LYS 21 1.711 -11.122 -3.835 140 HZ2 LYS 21 1HZ LYS 21 1.387 -12.030 -2.445 141 HZ3 LYS 21 2HZ LYS 21 2.199 -10.551 -2.320 142 H TYR 22 H TYR 22 -0.744 -6.336 2.225 143 HA TYR 22 HA TYR 22 -3.173 -7.810 1.712 144 HB2 TYR 22 1HB TYR 22 -2.202 -6.307 4.155 145 HB3 TYR 22 2HB TYR 22 -3.691 -7.253 4.094 146 HD1 TYR 22 2HD TYR 22 -3.129 -9.714 2.869 147 HD2 TYR 22 1HD TYR 22 -0.554 -7.408 5.350 148 HE1 TYR 22 2HE TYR 22 -1.894 -11.753 3.472 149 HE2 TYR 22 1HE TYR 22 0.688 -9.441 5.959 150 HH TYR 22 HH TYR 22 -0.444 -12.510 5.448 151 H GLY 23 H GLY 23 -2.896 -5.516 0.082 152 HA2 GLY 23 2HA GLY 23 -3.993 -3.593 -0.560 153 HA3 GLY 23 3HA GLY 23 -5.398 -4.413 0.105 154 H PHE 24 H PHE 24 -2.537 -3.145 1.774 155 HA PHE 24 HA PHE 24 -4.276 -1.192 3.123 156 HB2 PHE 24 1HB PHE 24 -3.705 -3.311 4.481 157 HB3 PHE 24 2HB PHE 24 -2.074 -2.644 4.573 158 HD1 PHE 24 2HD PHE 24 -5.613 -1.786 5.310 159 HD2 PHE 24 1HD PHE 24 -1.509 -1.115 6.221 160 HE1 PHE 24 2HE PHE 24 -6.270 -0.396 7.231 161 HE2 PHE 24 1HE PHE 24 -2.160 0.276 8.143 162 HZ PHE 24 HZ PHE 24 -4.542 0.638 8.650 163 H CYS 25 H CYS 25 -3.565 0.698 2.350 164 HA CYS 25 HA CYS 25 -0.736 1.127 1.846 165 HB2 CYS 25 1HB CYS 25 -3.252 2.668 1.305 166 HB3 CYS 25 2HB CYS 25 -1.677 3.474 1.196 167 H GLY 26 H GLY 26 0.614 1.989 3.274 168 HA2 GLY 26 2HA GLY 26 -0.375 3.943 5.210 169 HA3 GLY 26 3HA GLY 26 0.350 2.478 5.855 170 H SER 27 H SER 27 1.909 3.885 6.869 171 HA SER 27 HA SER 27 4.087 4.580 5.022 172 HB2 SER 27 1HB SER 27 2.773 6.618 5.793 173 HB3 SER 27 2HB SER 27 3.376 6.270 7.424 174 HG SER 27 HG SER 27 4.799 7.695 6.504 175 H GLY 28 H GLY 28 6.044 5.310 6.669 176 HA2 GLY 28 2HA GLY 28 7.560 4.609 8.258 177 HA3 GLY 28 3HA GLY 28 6.262 3.707 9.025 178 H ASP 29 H ASP 29 8.911 2.777 8.779 179 HA ASP 29 HA ASP 29 9.301 1.055 6.587 180 HB2 ASP 29 1HB ASP 29 10.401 1.042 9.403 181 HB3 ASP 29 2HB ASP 29 10.905 -0.127 8.174 182 HD2 ASP 29 HD ASP 29 12.682 2.299 6.396 183 H ALA 30 H ALA 30 7.193 0.851 9.247 184 HA ALA 30 HA ALA 30 7.034 -1.917 9.657 185 HB1 ALA 30 1HB ALA 30 5.691 -1.155 11.249 186 HB2 ALA 30 2HB ALA 30 5.567 0.414 10.453 187 HB3 ALA 30 3HB ALA 30 4.453 -0.884 10.022 188 H TYR 31 H TYR 31 5.634 0.155 7.206 189 HA TYR 31 HA TYR 31 4.407 -2.222 5.966 190 HB2 TYR 31 1HB TYR 31 3.529 0.673 5.784 191 HB3 TYR 31 2HB TYR 31 2.798 -0.666 4.896 192 HD1 TYR 31 2HD TYR 31 2.664 -2.779 6.933 193 HD2 TYR 31 1HD TYR 31 1.858 1.386 7.258 194 HE1 TYR 31 2HE TYR 31 1.138 -3.227 8.809 195 HE2 TYR 31 1HE TYR 31 0.331 0.950 9.136 196 HH TYR 31 HH TYR 31 -0.714 -2.212 9.959 197 H CYS 32 H CYS 32 6.659 0.322 5.655 198 HA CYS 32 HA CYS 32 6.782 0.164 2.752 199 HB2 CYS 32 1HB CYS 32 8.122 1.843 4.845 200 HB3 CYS 32 2HB CYS 32 8.786 1.773 3.204 201 H GLY 33 H GLY 33 8.375 -1.129 5.538 202 HA2 GLY 33 2HA GLY 33 10.878 -1.779 4.472 203 HA3 GLY 33 3HA GLY 33 10.073 -2.654 5.766 204 H ALA 34 H ALA 34 11.681 -3.959 3.942 205 HA ALA 34 HA ALA 34 10.074 -5.109 1.847 206 HB1 ALA 34 1HB ALA 34 12.593 -6.420 2.692 207 HB2 ALA 34 2HB ALA 34 11.992 -6.048 1.075 208 HB3 ALA 34 3HB ALA 34 12.707 -4.775 2.066 209 H GLY 35 H GLY 35 8.501 -6.501 2.314 210 HA2 GLY 35 2HA GLY 35 8.721 -9.028 3.203 211 HA3 GLY 35 3HA GLY 35 8.615 -8.131 4.711 212 H SER 36 H SER 36 6.848 -6.115 3.337 213 HA SER 36 HA SER 36 4.420 -7.706 2.956 214 HB2 SER 36 1HB SER 36 4.692 -6.942 5.392 215 HB3 SER 36 2HB SER 36 4.411 -5.302 4.778 216 HG SER 36 HG SER 36 2.588 -7.044 5.425 217 H CYS 37 H CYS 37 6.374 -5.705 1.545 218 HA CYS 37 HA CYS 37 4.483 -3.673 0.670 219 HB2 CYS 37 1HB CYS 37 6.942 -3.242 1.153 220 HB3 CYS 37 2HB CYS 37 7.288 -4.097 -0.359 221 H GLN 38 H GLN 38 3.450 -3.649 -1.246 222 HA GLN 38 HA GLN 38 4.086 -5.787 -3.171 223 HB2 GLN 38 1HB GLN 38 2.045 -6.383 -2.021 224 HB3 GLN 38 2HB GLN 38 1.361 -4.780 -2.340 225 HG2 GLN 38 1HG GLN 38 2.081 -5.813 -4.848 226 HG3 GLN 38 2HG GLN 38 1.304 -7.137 -3.969 227 HE21 GLN 38 1HE2 GLN 38 -0.746 -6.450 -2.788 228 HE22 GLN 38 2HE2 GLN 38 -1.836 -5.451 -3.680 229 H SER 39 H SER 39 2.362 -2.686 -2.823 230 HA SER 39 HA SER 39 3.401 -1.925 -5.471 231 HB2 SER 39 1HB SER 39 0.887 -2.528 -5.356 232 HB3 SER 39 2HB SER 39 0.714 -0.999 -4.475 233 HG SER 39 HG SER 39 2.152 -0.943 -6.862 234 H GLN 40 H GLN 40 3.665 0.366 -5.804 235 HA GLN 40 HA GLN 40 4.470 2.408 -5.206 236 HB2 GLN 40 1HB GLN 40 2.433 1.938 -3.031 237 HB3 GLN 40 2HB GLN 40 3.366 3.439 -3.142 238 HG2 GLN 40 1HG GLN 40 1.242 3.801 -4.174 239 HG3 GLN 40 2HG GLN 40 2.485 3.768 -5.432 240 HE21 GLN 40 1HE2 GLN 40 0.014 1.814 -3.856 241 HE22 GLN 40 2HE2 GLN 40 -0.311 0.801 -5.216 242 H CYS 41 H CYS 41 6.123 0.321 -4.546 243 HA CYS 41 HA CYS 41 6.990 0.541 -1.809 244 HB2 CYS 41 1HB CYS 41 8.112 -0.865 -4.232 245 HB3 CYS 41 2HB CYS 41 8.907 -0.902 -2.649 246 H ARG 42 H ARG 42 7.146 2.991 -2.194 247 HA ARG 42 HA ARG 42 9.915 3.669 -2.281 248 HB2 ARG 42 1HB ARG 42 9.178 3.536 -4.738 249 HB3 ARG 42 2HB ARG 42 8.242 5.001 -4.400 250 HG2 ARG 42 1HG ARG 42 10.038 6.230 -4.802 251 HG3 ARG 42 2HG ARG 42 10.840 5.464 -3.420 252 HD2 ARG 42 1HD ARG 42 11.911 3.871 -4.741 253 HD3 ARG 42 2HD ARG 42 10.755 4.071 -6.066 254 HE ARG 42 HE ARG 42 13.153 5.558 -5.650 255 HH11 ARG 42 1HH1 ARG 42 9.925 5.746 -6.939 256 HH12 ARG 42 2HH1 ARG 42 10.308 7.003 -8.069 257 HH21 ARG 42 1HH2 ARG 42 13.671 7.211 -7.133 258 HH22 ARG 42 2HH2 ARG 42 12.440 7.835 -8.180 259 H GLY 43 H GLY 43 7.458 3.903 -0.610 260 HA2 GLY 43 2HA GLY 43 6.674 6.635 -0.518 261 HA3 GLY 43 3HA GLY 43 6.405 5.439 0.740 262 H CYS 44 H CYS 44 6.873 7.742 1.778 263 HA CYS 44 HA CYS 44 9.744 8.106 2.192 264 HB2 CYS 44 1HB CYS 44 7.512 9.774 3.347 265 HB3 CYS 44 2HB CYS 44 9.214 10.224 3.149 Start of MODEL 19 1 H1 ALA 1 H ALA 1 -4.063 6.317 7.884 2 HA ALA 1 HA ALA 1 -3.836 4.403 6.435 3 HB1 ALA 1 1HB ALA 1 -4.414 3.583 8.533 4 HB2 ALA 1 2HB ALA 1 -6.054 4.228 8.441 5 HB3 ALA 1 3HB ALA 1 -5.599 2.833 7.463 6 H GLN 2 H GLN 2 -4.371 3.672 4.483 7 HA GLN 2 HA GLN 2 -7.145 3.926 3.567 8 HB2 GLN 2 1HB GLN 2 -6.220 4.606 1.298 9 HB3 GLN 2 2HB GLN 2 -6.169 5.833 2.574 10 HG2 GLN 2 1HG GLN 2 -3.749 4.205 2.458 11 HG3 GLN 2 2HG GLN 2 -4.076 5.097 0.965 12 HE21 GLN 2 1HE2 GLN 2 -4.378 7.405 1.119 13 HE22 GLN 2 2HE2 GLN 2 -3.573 8.288 2.366 14 H ARG 3 H ARG 3 -7.801 2.392 2.050 15 HA ARG 3 HA ARG 3 -6.080 0.030 1.929 16 HB2 ARG 3 1HB ARG 3 -9.014 0.338 1.243 17 HB3 ARG 3 2HB ARG 3 -8.112 -1.184 1.300 18 HG2 ARG 3 1HG ARG 3 -7.609 -0.428 3.773 19 HG3 ARG 3 2HG ARG 3 -9.085 0.523 3.530 20 HD2 ARG 3 1HD ARG 3 -10.344 -1.284 3.865 21 HD3 ARG 3 2HD ARG 3 -9.533 -2.101 2.520 22 HE ARG 3 HE ARG 3 -7.773 -2.408 4.539 23 HH11 ARG 3 1HH1 ARG 3 -11.192 -3.002 4.270 24 HH12 ARG 3 2HH1 ARG 3 -11.187 -4.308 5.408 25 HH21 ARG 3 1HH2 ARG 3 -7.753 -4.127 6.037 26 HH22 ARG 3 2HH2 ARG 3 -9.231 -4.948 6.413 27 H CYS 4 H CYS 4 -5.499 -0.967 0.023 28 HA CYS 4 HA CYS 4 -6.310 0.280 -2.497 29 HB2 CYS 4 1HB CYS 4 -3.873 0.140 -3.236 30 HB3 CYS 4 2HB CYS 4 -4.302 1.458 -2.133 31 H GLY 5 H GLY 5 -4.861 -1.061 -4.293 32 HA2 GLY 5 2HA GLY 5 -4.609 -3.077 -5.365 33 HA3 GLY 5 3HA GLY 5 -4.461 -3.813 -3.776 34 H ASP 6 H ASP 6 -5.665 -5.624 -4.389 35 HA ASP 6 HA ASP 6 -8.172 -5.585 -5.621 36 HB2 ASP 6 1HB ASP 6 -6.463 -7.542 -4.809 37 HB3 ASP 6 2HB ASP 6 -7.749 -7.700 -3.604 38 HD2 ASP 6 HD ASP 6 -9.868 -8.082 -6.686 39 H GLN 7 H GLN 7 -7.249 -4.739 -2.430 40 HA GLN 7 HA GLN 7 -9.855 -5.137 -1.259 41 HB2 GLN 7 1HB GLN 7 -7.290 -3.879 -0.293 42 HB3 GLN 7 2HB GLN 7 -8.786 -3.800 0.653 43 HG2 GLN 7 1HG GLN 7 -8.654 -6.461 0.087 44 HG3 GLN 7 2HG GLN 7 -6.943 -6.033 0.228 45 HE21 GLN 7 1HE2 GLN 7 -6.633 -4.397 2.171 46 HE22 GLN 7 2HE2 GLN 7 -7.304 -4.955 3.663 47 H ALA 8 H ALA 8 -8.756 -2.984 -3.440 48 HA ALA 8 HA ALA 8 -10.744 -0.992 -2.628 49 HB1 ALA 8 1HB ALA 8 -9.293 0.860 -3.053 50 HB2 ALA 8 2HB ALA 8 -8.489 -0.213 -1.906 51 HB3 ALA 8 3HB ALA 8 -8.003 -0.211 -3.601 52 H ARG 9 H ARG 9 -10.816 -3.090 -4.605 53 HA ARG 9 HA ARG 9 -11.490 -3.429 -6.750 54 HB2 ARG 9 1HB ARG 9 -12.934 -1.409 -6.057 55 HB3 ARG 9 2HB ARG 9 -11.817 -0.453 -7.040 56 HG2 ARG 9 1HG ARG 9 -12.730 -1.126 -8.964 57 HG3 ARG 9 2HG ARG 9 -12.832 -2.810 -8.422 58 HD2 ARG 9 1HD ARG 9 -14.858 -2.334 -7.169 59 HD3 ARG 9 2HD ARG 9 -14.726 -0.618 -7.582 60 HE ARG 9 HE ARG 9 -14.825 -2.240 -9.917 61 HH11 ARG 9 1HH1 ARG 9 -16.792 -0.874 -7.391 62 HH12 ARG 9 2HH1 ARG 9 -18.235 -0.848 -8.349 63 HH21 ARG 9 1HH2 ARG 9 -16.718 -2.211 -11.189 64 HH22 ARG 9 2HH2 ARG 9 -18.192 -1.608 -10.509 65 H GLY 10 H GLY 10 -8.671 -2.864 -6.128 66 HA2 GLY 10 2HA GLY 10 -6.759 -2.927 -7.439 67 HA3 GLY 10 3HA GLY 10 -7.753 -2.592 -8.849 68 H ALA 11 H ALA 11 -8.065 -0.504 -6.125 69 HA ALA 11 HA ALA 11 -7.150 1.739 -7.673 70 HB1 ALA 11 1HB ALA 11 -8.921 2.375 -6.373 71 HB2 ALA 11 2HB ALA 11 -8.424 1.371 -5.009 72 HB3 ALA 11 3HB ALA 11 -7.583 2.884 -5.343 73 H LYS 12 H LYS 12 -5.200 2.656 -7.660 74 HA LYS 12 HA LYS 12 -3.149 1.545 -5.916 75 HB2 LYS 12 1HB LYS 12 -2.909 3.527 -8.192 76 HB3 LYS 12 2HB LYS 12 -1.566 2.729 -7.358 77 HG2 LYS 12 1HG LYS 12 -2.137 0.605 -8.243 78 HG3 LYS 12 2HG LYS 12 -3.693 1.209 -8.839 79 HD2 LYS 12 1HD LYS 12 -2.115 2.899 -10.158 80 HD3 LYS 12 2HD LYS 12 -0.962 1.568 -9.956 81 HE2 LYS 12 1HE LYS 12 -2.160 0.125 -11.285 82 HE3 LYS 12 2HE LYS 12 -3.701 0.913 -10.914 83 HZ1 LYS 12 3HZ LYS 12 -2.084 2.757 -12.261 84 HZ2 LYS 12 1HZ LYS 12 -3.530 2.054 -12.785 85 HZ3 LYS 12 2HZ LYS 12 -2.053 1.310 -13.137 86 H CYS 13 H CYS 13 -1.547 3.037 -4.929 87 HA CYS 13 HA CYS 13 -2.933 5.352 -3.762 88 HB2 CYS 13 1HB CYS 13 -0.792 3.504 -2.762 89 HB3 CYS 13 2HB CYS 13 -0.980 5.113 -2.047 90 HA PRO 14 HA PRO 14 -0.146 8.243 -5.526 91 HB2 PRO 14 1HB PRO 14 0.154 10.060 -3.498 92 HB3 PRO 14 2HB PRO 14 -1.326 9.889 -4.441 93 HG2 PRO 14 1HG PRO 14 -0.634 8.743 -1.756 94 HG3 PRO 14 2HG PRO 14 -2.153 9.554 -2.292 95 HD2 PRO 14 1HD PRO 14 -1.927 6.856 -2.085 96 HD3 PRO 14 2HD PRO 14 -2.928 7.641 -3.319 97 H ASN 15 H ASN 15 1.901 9.636 -4.783 98 HA ASN 15 HA ASN 15 3.932 7.697 -4.172 99 HB2 ASN 15 1HB ASN 15 4.012 10.658 -4.786 100 HB3 ASN 15 2HB ASN 15 5.462 9.717 -4.416 101 HD21 ASN 15 1HD2 ASN 15 6.295 8.329 -5.910 102 HD22 ASN 15 2HD2 ASN 15 5.715 8.219 -7.534 103 H CYS 16 H CYS 16 5.746 8.409 -2.621 104 HA CYS 16 HA CYS 16 6.455 8.817 -0.498 105 HB2 CYS 16 1HB CYS 16 5.420 11.087 -1.068 106 HB3 CYS 16 2HB CYS 16 4.037 10.567 -0.091 107 H LEU 17 H LEU 17 4.052 6.957 -1.268 108 HA LEU 17 HA LEU 17 3.502 6.173 1.508 109 HB2 LEU 17 1HB LEU 17 1.589 7.435 0.324 110 HB3 LEU 17 2HB LEU 17 1.408 5.952 -0.628 111 HG LEU 17 HG LEU 17 1.067 4.720 1.540 112 HD11 LEU 17 1HD1 LEU 17 0.339 6.125 3.460 113 HD12 LEU 17 2HD1 LEU 17 0.954 7.537 2.602 114 HD13 LEU 17 3HD1 LEU 17 2.058 6.251 3.089 115 HD21 LEU 17 3HD2 LEU 17 -0.788 5.330 0.076 116 HD22 LEU 17 1HD2 LEU 17 -0.900 6.905 0.864 117 HD23 LEU 17 2HD2 LEU 17 -1.256 5.437 1.774 118 H CYS 18 H CYS 18 2.824 3.912 1.725 119 HA CYS 18 HA CYS 18 3.865 2.230 -0.460 120 HB2 CYS 18 1HB CYS 18 4.076 1.731 2.515 121 HB3 CYS 18 2HB CYS 18 4.679 0.657 1.243 122 H CYS 19 H CYS 19 2.638 0.550 -1.109 123 HA CYS 19 HA CYS 19 0.043 0.210 0.220 124 HB2 CYS 19 1HB CYS 19 0.071 0.846 -2.180 125 HB3 CYS 19 2HB CYS 19 0.884 -0.686 -2.544 126 H GLY 20 H GLY 20 0.074 -1.380 1.678 127 HA2 GLY 20 2HA GLY 20 1.888 -3.550 1.652 128 HA3 GLY 20 3HA GLY 20 0.451 -3.424 2.655 129 H LYS 21 H LYS 21 1.753 -5.599 0.921 130 HA LYS 21 HA LYS 21 0.300 -6.299 -1.275 131 HB2 LYS 21 1HB LYS 21 2.218 -7.567 -0.258 132 HB3 LYS 21 2HB LYS 21 1.065 -8.254 0.897 133 HG2 LYS 21 1HG LYS 21 -0.239 -8.949 -1.274 134 HG3 LYS 21 2HG LYS 21 1.360 -8.770 -2.020 135 HD2 LYS 21 1HD LYS 21 1.438 -10.251 0.501 136 HD3 LYS 21 2HD LYS 21 0.424 -11.018 -0.735 137 HE2 LYS 21 1HE LYS 21 2.416 -10.618 -2.330 138 HE3 LYS 21 2HE LYS 21 3.349 -10.355 -0.849 139 HZ1 LYS 21 3HZ LYS 21 2.141 -12.820 -1.865 140 HZ2 LYS 21 1HZ LYS 21 2.236 -12.621 -0.189 141 HZ3 LYS 21 2HZ LYS 21 3.643 -12.580 -1.126 142 H TYR 22 H TYR 22 -0.735 -6.375 2.056 143 HA TYR 22 HA TYR 22 -3.142 -7.867 1.486 144 HB2 TYR 22 1HB TYR 22 -2.077 -6.485 3.951 145 HB3 TYR 22 2HB TYR 22 -3.685 -7.213 3.900 146 HD1 TYR 22 1HD TYR 22 -3.910 -9.683 3.451 147 HD2 TYR 22 2HD TYR 22 -0.165 -7.848 4.294 148 HE1 TYR 22 1HE TYR 22 -2.964 -11.883 4.011 149 HE2 TYR 22 2HE TYR 22 0.792 -10.043 4.856 150 HH TYR 22 HH TYR 22 0.042 -12.637 4.051 151 H GLY 23 H GLY 23 -2.870 -5.534 -0.091 152 HA2 GLY 23 2HA GLY 23 -3.983 -3.614 -0.707 153 HA3 GLY 23 3HA GLY 23 -5.385 -4.458 -0.068 154 H PHE 24 H PHE 24 -2.552 -3.209 1.658 155 HA PHE 24 HA PHE 24 -4.318 -1.295 3.027 156 HB2 PHE 24 1HB PHE 24 -3.740 -3.425 4.354 157 HB3 PHE 24 2HB PHE 24 -2.107 -2.763 4.452 158 HD1 PHE 24 1HD PHE 24 -1.854 -0.381 5.400 159 HD2 PHE 24 2HD PHE 24 -5.320 -2.791 5.939 160 HE1 PHE 24 1HE PHE 24 -2.493 0.981 7.347 161 HE2 PHE 24 2HE PHE 24 -5.966 -1.432 7.886 162 HZ PHE 24 HZ PHE 24 -4.553 0.457 8.591 163 H CYS 25 H CYS 25 -3.625 0.610 2.269 164 HA CYS 25 HA CYS 25 -0.797 1.085 1.809 165 HB2 CYS 25 1HB CYS 25 -3.326 2.593 1.246 166 HB3 CYS 25 2HB CYS 25 -1.763 3.424 1.168 167 H GLY 26 H GLY 26 0.523 1.955 3.263 168 HA2 GLY 26 2HA GLY 26 -0.524 3.875 5.203 169 HA3 GLY 26 3HA GLY 26 0.214 2.414 5.844 170 H SER 27 H SER 27 1.740 3.830 6.893 171 HA SER 27 HA SER 27 3.936 4.569 5.086 172 HB2 SER 27 1HB SER 27 2.580 6.586 5.838 173 HB3 SER 27 2HB SER 27 3.157 6.242 7.479 174 HG SER 27 HG SER 27 4.558 7.200 5.266 175 H GLY 28 H GLY 28 5.852 5.324 6.769 176 HA2 GLY 28 2HA GLY 28 7.350 4.641 8.382 177 HA3 GLY 28 3HA GLY 28 6.052 3.718 9.124 178 H ASP 29 H ASP 29 8.717 2.826 8.926 179 HA ASP 29 HA ASP 29 9.172 1.116 6.736 180 HB2 ASP 29 1HB ASP 29 10.196 0.794 9.569 181 HB3 ASP 29 2HB ASP 29 10.901 0.095 8.105 182 HD2 ASP 29 HD ASP 29 11.729 3.834 8.999 183 H ALA 30 H ALA 30 7.027 0.871 9.366 184 HA ALA 30 HA ALA 30 6.899 -1.901 9.758 185 HB1 ALA 30 1HB ALA 30 4.332 -1.087 10.199 186 HB2 ALA 30 2HB ALA 30 5.643 -0.991 11.374 187 HB3 ALA 30 3HB ALA 30 5.231 0.417 10.395 188 H TYR 31 H TYR 31 5.510 0.164 7.296 189 HA TYR 31 HA TYR 31 4.332 -2.222 6.027 190 HB2 TYR 31 1HB TYR 31 3.423 0.663 5.841 191 HB3 TYR 31 2HB TYR 31 2.719 -0.681 4.939 192 HD1 TYR 31 1HD TYR 31 2.406 -2.815 6.818 193 HD2 TYR 31 2HD TYR 31 1.891 1.363 7.441 194 HE1 TYR 31 1HE TYR 31 0.857 -3.288 8.669 195 HE2 TYR 31 2HE TYR 31 0.343 0.901 9.295 196 HH TYR 31 HH TYR 31 -0.105 -2.301 10.562 197 H CYS 32 H CYS 32 6.563 0.343 5.763 198 HA CYS 32 HA CYS 32 6.729 0.207 2.861 199 HB2 CYS 32 1HB CYS 32 8.028 1.878 4.987 200 HB3 CYS 32 2HB CYS 32 8.714 1.826 3.354 201 H GLY 33 H GLY 33 8.288 -1.100 5.660 202 HA2 GLY 33 2HA GLY 33 10.812 -1.722 4.629 203 HA3 GLY 33 3HA GLY 33 9.992 -2.617 5.900 204 H ALA 34 H ALA 34 11.641 -3.888 4.087 205 HA ALA 34 HA ALA 34 10.076 -5.029 1.956 206 HB1 ALA 34 1HB ALA 34 12.836 -5.559 3.015 207 HB2 ALA 34 2HB ALA 34 12.106 -6.556 1.756 208 HB3 ALA 34 3HB ALA 34 12.365 -4.834 1.477 209 H GLY 35 H GLY 35 8.497 -6.427 2.401 210 HA2 GLY 35 2HA GLY 35 8.741 -8.966 3.272 211 HA3 GLY 35 3HA GLY 35 8.580 -8.076 4.779 212 H SER 36 H SER 36 6.819 -6.078 3.386 213 HA SER 36 HA SER 36 4.428 -7.702 2.916 214 HB2 SER 36 1HB SER 36 4.532 -7.052 5.350 215 HB3 SER 36 2HB SER 36 4.433 -5.360 4.830 216 HG SER 36 HG SER 36 2.378 -6.322 5.371 217 H CYS 37 H CYS 37 6.388 -5.649 1.589 218 HA CYS 37 HA CYS 37 4.489 -3.635 0.690 219 HB2 CYS 37 1HB CYS 37 6.914 -3.153 1.249 220 HB3 CYS 37 2HB CYS 37 7.335 -4.006 -0.247 221 H GLN 38 H GLN 38 3.500 -3.608 -1.246 222 HA GLN 38 HA GLN 38 4.223 -5.707 -3.183 223 HB2 GLN 38 1HB GLN 38 2.183 -6.433 -2.232 224 HB3 GLN 38 2HB GLN 38 1.499 -4.801 -2.274 225 HG2 GLN 38 1HG GLN 38 1.428 -4.875 -4.717 226 HG3 GLN 38 2HG GLN 38 2.110 -6.507 -4.677 227 HE21 GLN 38 1HE2 GLN 38 -0.606 -4.637 -3.383 228 HE22 GLN 38 2HE2 GLN 38 -1.763 -5.914 -3.492 229 H SER 39 H SER 39 2.455 -2.631 -2.847 230 HA SER 39 HA SER 39 3.554 -1.830 -5.460 231 HB2 SER 39 1HB SER 39 1.042 -2.445 -5.405 232 HB3 SER 39 2HB SER 39 0.841 -0.928 -4.511 233 HG SER 39 HG SER 39 0.628 -0.818 -6.879 234 H GLN 40 H GLN 40 3.831 0.460 -5.757 235 HA GLN 40 HA GLN 40 4.615 2.496 -5.116 236 HB2 GLN 40 1HB GLN 40 2.545 2.020 -2.969 237 HB3 GLN 40 2HB GLN 40 3.446 3.537 -3.118 238 HG2 GLN 40 1HG GLN 40 1.447 3.975 -4.218 239 HG3 GLN 40 2HG GLN 40 2.584 3.604 -5.522 240 HE21 GLN 40 1HE2 GLN 40 1.514 2.597 -7.063 241 HE22 GLN 40 2HE2 GLN 40 0.416 1.281 -6.845 242 H CYS 41 H CYS 41 6.280 0.449 -4.452 243 HA CYS 41 HA CYS 41 7.056 0.623 -1.680 244 HB2 CYS 41 1HB CYS 41 8.252 -0.748 -4.087 245 HB3 CYS 41 2HB CYS 41 9.007 -0.796 -2.484 246 H ARG 42 H ARG 42 7.198 3.085 -2.054 247 HA ARG 42 HA ARG 42 9.965 3.783 -2.031 248 HB2 ARG 42 1HB ARG 42 9.350 3.653 -4.511 249 HB3 ARG 42 2HB ARG 42 8.356 5.089 -4.218 250 HG2 ARG 42 1HG ARG 42 10.139 6.475 -4.007 251 HG3 ARG 42 2HG ARG 42 11.166 5.210 -3.311 252 HD2 ARG 42 1HD ARG 42 12.091 5.642 -5.436 253 HD3 ARG 42 2HD ARG 42 11.167 4.143 -5.617 254 HE ARG 42 HE ARG 42 9.412 6.121 -6.315 255 HH11 ARG 42 1HH1 ARG 42 12.577 5.130 -7.374 256 HH12 ARG 42 2HH1 ARG 42 12.343 5.666 -9.004 257 HH21 ARG 42 1HH2 ARG 42 9.092 6.832 -8.458 258 HH22 ARG 42 2HH2 ARG 42 10.360 6.636 -9.620 259 H GLY 43 H GLY 43 7.444 3.994 -0.456 260 HA2 GLY 43 2HA GLY 43 6.617 6.710 -0.388 261 HA3 GLY 43 3HA GLY 43 6.343 5.515 0.871 262 H CYS 44 H CYS 44 6.742 7.843 1.894 263 HA CYS 44 HA CYS 44 9.594 8.257 2.382 264 HB2 CYS 44 1HB CYS 44 7.306 9.899 3.460 265 HB3 CYS 44 2HB CYS 44 9.005 10.376 3.303 Start of MODEL 20 1 H1 ALA 1 H ALA 1 -3.584 6.158 7.364 2 HA ALA 1 HA ALA 1 -3.838 4.018 6.585 3 HB1 ALA 1 1HB ALA 1 -6.367 3.511 7.905 4 HB2 ALA 1 2HB ALA 1 -4.769 2.840 8.229 5 HB3 ALA 1 3HB ALA 1 -5.240 4.381 8.945 6 H GLN 2 H GLN 2 -4.336 3.493 4.568 7 HA GLN 2 HA GLN 2 -7.121 3.732 3.687 8 HB2 GLN 2 1HB GLN 2 -6.261 4.486 1.431 9 HB3 GLN 2 2HB GLN 2 -6.151 5.678 2.736 10 HG2 GLN 2 1HG GLN 2 -3.748 4.059 2.541 11 HG3 GLN 2 2HG GLN 2 -4.119 4.906 1.033 12 HE21 GLN 2 1HE2 GLN 2 -4.764 7.260 1.370 13 HE22 GLN 2 2HE2 GLN 2 -3.787 8.163 2.472 14 H ARG 3 H ARG 3 -7.774 2.219 2.147 15 HA ARG 3 HA ARG 3 -6.021 -0.117 1.961 16 HB2 ARG 3 1HB ARG 3 -8.985 0.303 1.663 17 HB3 ARG 3 2HB ARG 3 -8.210 -1.168 1.060 18 HG2 ARG 3 1HG ARG 3 -8.409 -2.052 3.080 19 HG3 ARG 3 2HG ARG 3 -7.260 -0.839 3.670 20 HD2 ARG 3 1HD ARG 3 -10.266 -0.504 3.513 21 HD3 ARG 3 2HD ARG 3 -9.328 -0.828 4.978 22 HE ARG 3 HE ARG 3 -8.283 1.475 3.812 23 HH11 ARG 3 1HH1 ARG 3 -11.253 0.399 5.276 24 HH12 ARG 3 2HH1 ARG 3 -11.688 1.972 5.857 25 HH21 ARG 3 1HH2 ARG 3 -8.845 3.551 4.573 26 HH22 ARG 3 2HH2 ARG 3 -10.319 3.764 5.456 27 H CYS 4 H CYS 4 -5.483 -1.091 0.023 28 HA CYS 4 HA CYS 4 -6.325 0.210 -2.458 29 HB2 CYS 4 1HB CYS 4 -3.895 0.075 -3.232 30 HB3 CYS 4 2HB CYS 4 -4.313 1.379 -2.106 31 H GLY 5 H GLY 5 -4.917 -1.093 -4.306 32 HA2 GLY 5 2HA GLY 5 -4.705 -3.083 -5.433 33 HA3 GLY 5 3HA GLY 5 -4.484 -3.847 -3.866 34 H ASP 6 H ASP 6 -5.700 -5.657 -4.382 35 HA ASP 6 HA ASP 6 -8.236 -5.660 -5.555 36 HB2 ASP 6 1HB ASP 6 -6.832 -7.674 -5.295 37 HB3 ASP 6 2HB ASP 6 -7.119 -7.631 -3.550 38 HD2 ASP 6 HD ASP 6 -10.084 -8.846 -5.887 39 H GLN 7 H GLN 7 -7.243 -4.761 -2.397 40 HA GLN 7 HA GLN 7 -9.822 -5.150 -1.164 41 HB2 GLN 7 1HB GLN 7 -7.207 -3.954 -0.291 42 HB3 GLN 7 2HB GLN 7 -8.672 -3.712 0.674 43 HG2 GLN 7 1HG GLN 7 -7.320 -5.586 1.494 44 HG3 GLN 7 2HG GLN 7 -8.933 -6.088 0.967 45 HE21 GLN 7 1HE2 GLN 7 -8.652 -8.118 0.312 46 HE22 GLN 7 2HE2 GLN 7 -7.516 -8.631 -0.884 47 H ALA 8 H ALA 8 -8.773 -3.022 -3.395 48 HA ALA 8 HA ALA 8 -10.753 -1.026 -2.572 49 HB1 ALA 8 1HB ALA 8 -7.995 -0.294 -3.549 50 HB2 ALA 8 2HB ALA 8 -9.291 0.822 -3.119 51 HB3 ALA 8 3HB ALA 8 -8.545 -0.183 -1.877 52 H ARG 9 H ARG 9 -10.855 -3.147 -4.520 53 HA ARG 9 HA ARG 9 -11.530 -3.523 -6.660 54 HB2 ARG 9 1HB ARG 9 -13.040 -1.570 -5.944 55 HB3 ARG 9 2HB ARG 9 -11.976 -0.560 -6.935 56 HG2 ARG 9 1HG ARG 9 -13.022 -1.156 -8.796 57 HG3 ARG 9 2HG ARG 9 -12.788 -2.872 -8.424 58 HD2 ARG 9 1HD ARG 9 -14.760 -2.414 -6.708 59 HD3 ARG 9 2HD ARG 9 -15.109 -1.104 -7.845 60 HE ARG 9 HE ARG 9 -15.914 -2.660 -9.301 61 HH11 ARG 9 1HH1 ARG 9 -13.794 -4.249 -7.043 62 HH12 ARG 9 2HH1 ARG 9 -14.128 -5.838 -7.647 63 HH21 ARG 9 1HH2 ARG 9 -16.362 -4.748 -10.105 64 HH22 ARG 9 2HH2 ARG 9 -15.588 -6.121 -9.389 65 H GLY 10 H GLY 10 -8.726 -2.904 -6.118 66 HA2 GLY 10 2HA GLY 10 -6.848 -2.905 -7.480 67 HA3 GLY 10 3HA GLY 10 -7.885 -2.557 -8.856 68 H ALA 11 H ALA 11 -8.102 -0.555 -6.042 69 HA ALA 11 HA ALA 11 -7.325 1.756 -7.563 70 HB1 ALA 11 1HB ALA 11 -9.162 1.772 -5.890 71 HB2 ALA 11 2HB ALA 11 -7.952 1.590 -4.620 72 HB3 ALA 11 3HB ALA 11 -7.956 3.033 -5.634 73 H LYS 12 H LYS 12 -5.477 2.926 -7.440 74 HA LYS 12 HA LYS 12 -3.263 1.721 -5.950 75 HB2 LYS 12 1HB LYS 12 -3.358 3.682 -8.248 76 HB3 LYS 12 2HB LYS 12 -1.863 3.261 -7.397 77 HG2 LYS 12 1HG LYS 12 -1.797 1.128 -8.249 78 HG3 LYS 12 2HG LYS 12 -3.549 1.075 -8.517 79 HD2 LYS 12 1HD LYS 12 -3.406 2.016 -10.565 80 HD3 LYS 12 2HD LYS 12 -2.120 3.129 -10.063 81 HE2 LYS 12 1HE LYS 12 -0.717 0.859 -9.971 82 HE3 LYS 12 2HE LYS 12 -1.929 0.380 -11.167 83 HZ1 LYS 12 3HZ LYS 12 0.331 1.709 -11.740 84 HZ2 LYS 12 1HZ LYS 12 -0.775 2.985 -11.629 85 HZ3 LYS 12 2HZ LYS 12 -1.054 1.717 -12.713 86 H CYS 13 H CYS 13 -1.690 3.165 -4.909 87 HA CYS 13 HA CYS 13 -3.066 5.408 -3.596 88 HB2 CYS 13 1HB CYS 13 -0.888 3.530 -2.740 89 HB3 CYS 13 2HB CYS 13 -1.073 5.100 -1.941 90 HA PRO 14 HA PRO 14 -0.340 8.406 -5.277 91 HB2 PRO 14 1HB PRO 14 -0.009 10.124 -3.169 92 HB3 PRO 14 2HB PRO 14 -1.509 9.986 -4.086 93 HG2 PRO 14 1HG PRO 14 -0.749 8.715 -1.478 94 HG3 PRO 14 2HG PRO 14 -2.285 9.538 -1.939 95 HD2 PRO 14 1HD PRO 14 -2.033 6.836 -1.870 96 HD3 PRO 14 2HD PRO 14 -3.068 7.671 -3.042 97 H ASN 15 H ASN 15 1.712 9.778 -4.511 98 HA ASN 15 HA ASN 15 3.768 7.827 -4.033 99 HB2 ASN 15 1HB ASN 15 4.145 10.822 -4.192 100 HB3 ASN 15 2HB ASN 15 5.318 9.554 -4.567 101 HD21 ASN 15 1HD2 ASN 15 2.647 11.394 -5.718 102 HD22 ASN 15 2HD2 ASN 15 2.674 10.819 -7.346 103 H CYS 16 H CYS 16 5.612 8.486 -2.495 104 HA CYS 16 HA CYS 16 6.369 8.810 -0.373 105 HB2 CYS 16 1HB CYS 16 5.313 11.096 -0.827 106 HB3 CYS 16 2HB CYS 16 3.952 10.530 0.156 107 H LEU 17 H LEU 17 3.958 6.970 -1.165 108 HA LEU 17 HA LEU 17 3.468 6.075 1.590 109 HB2 LEU 17 1HB LEU 17 1.526 7.365 0.489 110 HB3 LEU 17 2HB LEU 17 1.337 5.917 -0.514 111 HG LEU 17 HG LEU 17 1.084 4.616 1.651 112 HD11 LEU 17 1HD1 LEU 17 0.523 7.329 2.821 113 HD12 LEU 17 2HD1 LEU 17 2.048 6.474 3.050 114 HD13 LEU 17 3HD1 LEU 17 0.545 5.770 3.646 115 HD21 LEU 17 3HD2 LEU 17 -0.799 5.128 0.197 116 HD22 LEU 17 1HD2 LEU 17 -0.975 6.710 0.956 117 HD23 LEU 17 2HD2 LEU 17 -1.274 5.245 1.892 118 H CYS 18 H CYS 18 2.846 3.805 1.749 119 HA CYS 18 HA CYS 18 3.838 2.213 -0.524 120 HB2 CYS 18 1HB CYS 18 4.122 1.589 2.420 121 HB3 CYS 18 2HB CYS 18 4.733 0.598 1.084 122 H CYS 19 H CYS 19 2.615 0.539 -1.199 123 HA CYS 19 HA CYS 19 0.051 0.136 0.168 124 HB2 CYS 19 1HB CYS 19 0.031 0.813 -2.218 125 HB3 CYS 19 2HB CYS 19 0.865 -0.697 -2.623 126 H GLY 20 H GLY 20 0.127 -1.475 1.603 127 HA2 GLY 20 2HA GLY 20 1.961 -3.624 1.517 128 HA3 GLY 20 3HA GLY 20 0.534 -3.532 2.537 129 H LYS 21 H LYS 21 1.839 -5.665 0.757 130 HA LYS 21 HA LYS 21 0.376 -6.346 -1.438 131 HB2 LYS 21 1HB LYS 21 2.305 -7.623 -0.497 132 HB3 LYS 21 2HB LYS 21 1.207 -8.298 0.716 133 HG2 LYS 21 1HG LYS 21 -0.068 -8.791 -1.705 134 HG3 LYS 21 2HG LYS 21 1.648 -9.100 -2.024 135 HD2 LYS 21 1HD LYS 21 0.884 -11.168 -1.273 136 HD3 LYS 21 2HD LYS 21 1.583 -10.443 0.186 137 HE2 LYS 21 1HE LYS 21 -0.503 -9.977 1.123 138 HE3 LYS 21 2HE LYS 21 -1.321 -10.078 -0.443 139 HZ1 LYS 21 3HZ LYS 21 -0.850 -12.484 -0.445 140 HZ2 LYS 21 1HZ LYS 21 -1.838 -12.012 0.844 141 HZ3 LYS 21 2HZ LYS 21 -0.202 -12.346 1.111 142 H TYR 22 H TYR 22 -0.631 -6.494 1.902 143 HA TYR 22 HA TYR 22 -3.035 -7.988 1.320 144 HB2 TYR 22 1HB TYR 22 -1.981 -6.638 3.809 145 HB3 TYR 22 2HB TYR 22 -3.565 -7.411 3.747 146 HD1 TYR 22 2HD TYR 22 -3.392 -9.885 2.551 147 HD2 TYR 22 1HD TYR 22 -0.351 -7.942 4.805 148 HE1 TYR 22 2HE TYR 22 -2.381 -12.069 3.059 149 HE2 TYR 22 1HE TYR 22 0.669 -10.120 5.318 150 HH TYR 22 HH TYR 22 0.604 -12.312 4.969 151 H GLY 23 H GLY 23 -2.796 -5.626 -0.214 152 HA2 GLY 23 2HA GLY 23 -3.922 -3.697 -0.778 153 HA3 GLY 23 3HA GLY 23 -5.314 -4.565 -0.149 154 H PHE 24 H PHE 24 -2.474 -3.315 1.570 155 HA PHE 24 HA PHE 24 -4.248 -1.455 3.002 156 HB2 PHE 24 1HB PHE 24 -3.619 -3.612 4.271 157 HB3 PHE 24 2HB PHE 24 -2.003 -2.913 4.379 158 HD1 PHE 24 1HD PHE 24 -1.624 -0.810 5.614 159 HD2 PHE 24 2HD PHE 24 -5.390 -2.794 5.642 160 HE1 PHE 24 1HE PHE 24 -2.291 0.490 7.595 161 HE2 PHE 24 2HE PHE 24 -6.063 -1.497 7.621 162 HZ PHE 24 HZ PHE 24 -4.513 0.148 8.600 163 H CYS 25 H CYS 25 -3.585 0.474 2.280 164 HA CYS 25 HA CYS 25 -0.767 0.991 1.798 165 HB2 CYS 25 1HB CYS 25 -3.320 2.482 1.294 166 HB3 CYS 25 2HB CYS 25 -1.767 3.332 1.218 167 H GLY 26 H GLY 26 0.557 1.840 3.259 168 HA2 GLY 26 2HA GLY 26 -0.486 3.711 5.247 169 HA3 GLY 26 3HA GLY 26 0.269 2.243 5.851 170 H SER 27 H SER 27 1.794 3.646 6.916 171 HA SER 27 HA SER 27 3.963 4.448 5.103 172 HB2 SER 27 1HB SER 27 2.602 6.431 5.928 173 HB3 SER 27 2HB SER 27 3.203 6.048 7.551 174 HG SER 27 HG SER 27 4.452 7.631 6.293 175 H GLY 28 H GLY 28 5.895 5.171 6.783 176 HA2 GLY 28 2HA GLY 28 7.422 4.453 8.353 177 HA3 GLY 28 3HA GLY 28 6.138 3.506 9.091 178 H ASP 29 H ASP 29 8.808 2.635 8.827 179 HA ASP 29 HA ASP 29 9.235 0.980 6.592 180 HB2 ASP 29 1HB ASP 29 10.419 1.287 9.295 181 HB3 ASP 29 2HB ASP 29 10.678 -0.272 8.501 182 HD2 ASP 29 HD ASP 29 12.863 1.080 6.198 183 H ALA 30 H ALA 30 7.131 0.662 9.245 184 HA ALA 30 HA ALA 30 7.022 -2.117 9.580 185 HB1 ALA 30 1HB ALA 30 5.968 -0.437 11.080 186 HB2 ALA 30 2HB ALA 30 4.717 -0.196 9.859 187 HB3 ALA 30 3HB ALA 30 4.898 -1.768 10.637 188 H TYR 31 H TYR 31 5.587 -0.010 7.178 189 HA TYR 31 HA TYR 31 4.416 -2.379 5.871 190 HB2 TYR 31 1HB TYR 31 3.472 0.500 5.784 191 HB3 TYR 31 2HB TYR 31 2.783 -0.815 4.830 192 HD1 TYR 31 2HD TYR 31 1.647 -2.731 5.997 193 HD2 TYR 31 1HD TYR 31 2.795 0.819 8.042 194 HE1 TYR 31 2HE TYR 31 0.107 -3.295 7.830 195 HE2 TYR 31 1HE TYR 31 1.260 0.265 9.880 196 HH TYR 31 HH TYR 31 -0.795 -1.091 10.218 197 H CYS 32 H CYS 32 6.616 0.215 5.638 198 HA CYS 32 HA CYS 32 6.746 0.146 2.732 199 HB2 CYS 32 1HB CYS 32 8.054 1.785 4.878 200 HB3 CYS 32 2HB CYS 32 8.721 1.775 3.237 201 H GLY 33 H GLY 33 8.349 -1.213 5.478 202 HA2 GLY 33 2HA GLY 33 10.870 -1.781 4.408 203 HA3 GLY 33 3HA GLY 33 10.072 -2.717 5.662 204 H ALA 34 H ALA 34 11.716 -3.924 3.802 205 HA ALA 34 HA ALA 34 10.144 -5.025 1.656 206 HB1 ALA 34 1HB ALA 34 12.929 -5.038 2.465 207 HB2 ALA 34 2HB ALA 34 12.384 -6.622 1.912 208 HB3 ALA 34 3HB ALA 34 12.215 -5.215 0.861 209 H GLY 35 H GLY 35 8.627 -6.506 2.006 210 HA2 GLY 35 2HA GLY 35 8.875 -9.042 2.819 211 HA3 GLY 35 3HA GLY 35 8.745 -8.208 4.360 212 H SER 36 H SER 36 6.947 -6.172 3.052 213 HA SER 36 HA SER 36 4.550 -7.792 2.599 214 HB2 SER 36 1HB SER 36 4.654 -7.238 5.030 215 HB3 SER 36 2HB SER 36 4.645 -5.519 4.597 216 HG SER 36 HG SER 36 2.569 -5.637 4.377 217 H CYS 37 H CYS 37 6.473 -5.707 1.272 218 HA CYS 37 HA CYS 37 4.552 -3.677 0.465 219 HB2 CYS 37 1HB CYS 37 7.002 -3.224 0.974 220 HB3 CYS 37 2HB CYS 37 7.365 -4.014 -0.571 221 H GLN 38 H GLN 38 3.524 -3.598 -1.453 222 HA GLN 38 HA GLN 38 4.202 -5.651 -3.454 223 HB2 GLN 38 1HB GLN 38 2.167 -6.325 -2.333 224 HB3 GLN 38 2HB GLN 38 1.457 -4.725 -2.593 225 HG2 GLN 38 1HG GLN 38 2.201 -5.646 -5.137 226 HG3 GLN 38 2HG GLN 38 1.448 -7.018 -4.312 227 HE21 GLN 38 1HE2 GLN 38 -0.617 -6.418 -3.111 228 HE22 GLN 38 2HE2 GLN 38 -1.725 -5.405 -3.964 229 H SER 39 H SER 39 2.424 -2.597 -2.994 230 HA SER 39 HA SER 39 3.455 -1.719 -5.610 231 HB2 SER 39 1HB SER 39 0.951 -2.370 -5.524 232 HB3 SER 39 2HB SER 39 0.750 -0.877 -4.589 233 HG SER 39 HG SER 39 2.191 -0.711 -6.969 234 H GLN 40 H GLN 40 3.686 0.585 -5.856 235 HA GLN 40 HA GLN 40 4.453 2.616 -5.179 236 HB2 GLN 40 1HB GLN 40 2.444 2.048 -2.996 237 HB3 GLN 40 2HB GLN 40 3.319 3.583 -3.122 238 HG2 GLN 40 1HG GLN 40 1.275 4.007 -4.157 239 HG3 GLN 40 2HG GLN 40 2.399 3.723 -5.493 240 HE21 GLN 40 1HE2 GLN 40 1.351 2.733 -7.059 241 HE22 GLN 40 2HE2 GLN 40 0.286 1.385 -6.878 242 H CYS 41 H CYS 41 6.143 0.542 -4.592 243 HA CYS 41 HA CYS 41 6.993 0.671 -1.843 244 HB2 CYS 41 1HB CYS 41 8.149 -0.623 -4.310 245 HB3 CYS 41 2HB CYS 41 8.938 -0.706 -2.726 246 H ARG 42 H ARG 42 7.104 3.139 -2.141 247 HA ARG 42 HA ARG 42 9.861 3.869 -2.181 248 HB2 ARG 42 1HB ARG 42 9.176 3.807 -4.643 249 HB3 ARG 42 2HB ARG 42 8.170 5.218 -4.277 250 HG2 ARG 42 1HG ARG 42 9.911 6.618 -4.273 251 HG3 ARG 42 2HG ARG 42 10.917 5.494 -3.343 252 HD2 ARG 42 1HD ARG 42 11.718 4.416 -5.231 253 HD3 ARG 42 2HD ARG 42 10.326 4.900 -6.207 254 HE ARG 42 HE ARG 42 11.709 7.216 -5.502 255 HH11 ARG 42 1HH1 ARG 42 12.193 4.342 -7.406 256 HH12 ARG 42 2HH1 ARG 42 13.275 5.107 -8.522 257 HH21 ARG 42 1HH2 ARG 42 13.132 8.234 -6.965 258 HH22 ARG 42 2HH2 ARG 42 13.808 7.320 -8.271 259 H GLY 43 H GLY 43 7.386 4.002 -0.526 260 HA2 GLY 43 2HA GLY 43 6.547 6.712 -0.348 261 HA3 GLY 43 3HA GLY 43 6.298 5.471 0.871 262 H CYS 44 H CYS 44 6.713 7.754 1.978 263 HA CYS 44 HA CYS 44 9.573 8.162 2.420 264 HB2 CYS 44 1HB CYS 44 7.301 9.747 3.612 265 HB3 CYS 44 2HB CYS 44 8.995 10.239 3.438
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