NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
624853 | 5xbd | 36066 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H PCA 1 H3 PCA 1 1.206 -13.374 -5.231 2 HA PCA 1 HA PCA 1 0.108 -15.545 -5.140 3 HB2 PCA 1 HB2 PCA 1 0.215 -15.908 -2.312 4 HB3 PCA 1 HB3 PCA 1 0.869 -16.966 -3.584 5 HG2 PCA 1 HG2 PCA 1 2.261 -15.143 -1.855 6 HG3 PCA 1 HG3 PCA 1 2.913 -16.340 -2.989 7 H CYS 2 H CYS 2 0.181 -12.668 -3.275 8 HA CYS 2 HA CYS 2 -2.752 -12.717 -3.009 9 HB2 CYS 2 HB2 CYS 2 -1.087 -11.275 -0.979 10 HB3 CYS 2 HB3 CYS 2 -2.716 -11.922 -0.827 11 H LYS 3 H LYS 3 0.041 -11.090 -4.042 12 HA LYS 3 HA LYS 3 -1.030 -8.426 -4.037 13 HB2 LYS 3 HB2 LYS 3 1.105 -8.302 -5.758 14 HB3 LYS 3 HB3 LYS 3 1.187 -8.023 -4.035 15 HG2 LYS 3 HG2 LYS 3 2.944 -9.497 -4.541 16 HG3 LYS 3 HG3 LYS 3 1.700 -10.488 -3.779 17 HD2 LYS 3 HD2 LYS 3 1.053 -11.438 -5.840 18 HD3 LYS 3 HD3 LYS 3 1.922 -10.214 -6.767 19 HE2 LYS 3 HE2 LYS 3 4.041 -11.113 -6.047 20 HE3 LYS 3 HE3 LYS 3 3.230 -12.260 -4.980 21 HZ1 LYS 3 HZ1 LYS 3 3.031 -12.210 -7.944 22 HZ2 LYS 3 HZ2 LYS 3 2.247 -13.310 -6.926 23 HZ3 LYS 3 HZ3 LYS 3 3.935 -13.313 -7.033 24 HA PRO 4 HA PRO 4 -2.820 -8.754 -8.132 25 HB2 PRO 4 HB2 PRO 4 -3.438 -5.993 -8.256 26 HB3 PRO 4 HB3 PRO 4 -4.467 -7.273 -7.593 27 HG2 PRO 4 HG2 PRO 4 -3.358 -5.199 -6.122 28 HG3 PRO 4 HG3 PRO 4 -3.987 -6.714 -5.456 29 HD2 PRO 4 HD2 PRO 4 -1.154 -5.965 -6.087 30 HD3 PRO 4 HD3 PRO 4 -1.805 -6.840 -4.685 31 H ASN 5 H ASN 5 -0.125 -6.730 -7.477 32 HA ASN 5 HA ASN 5 1.341 -5.484 -8.674 33 HB2 ASN 5 HB2 ASN 5 1.781 -6.979 -11.014 34 HB3 ASN 5 HB3 ASN 5 2.712 -7.019 -9.527 35 HD21 ASN 5 HD21 ASN 5 2.411 -8.698 -8.079 36 HD22 ASN 5 HD22 ASN 5 1.595 -10.158 -8.515 37 H GLY 6 H GLY 6 0.412 -3.651 -9.200 38 HA2 GLY 6 HA2 GLY 6 0.220 -2.194 -11.179 39 HA3 GLY 6 HA3 GLY 6 -0.814 -3.433 -11.879 40 H ALA 7 H ALA 7 -1.260 -2.979 -8.526 41 HA ALA 7 HA ALA 7 -3.839 -1.675 -9.011 42 HB1 ALA 7 HB1 ALA 7 -2.769 -3.066 -6.557 43 HB2 ALA 7 HB2 ALA 7 -3.877 -3.749 -7.750 44 HB3 ALA 7 HB3 ALA 7 -4.395 -2.408 -6.731 45 H LYS 8 H LYS 8 -4.528 -0.210 -7.001 46 HA LYS 8 HA LYS 8 -2.339 1.706 -6.564 47 HB2 LYS 8 HB2 LYS 8 -5.094 2.025 -7.461 48 HB3 LYS 8 HB3 LYS 8 -4.666 3.113 -6.146 49 HG2 LYS 8 HG2 LYS 8 -3.178 4.278 -7.407 50 HG3 LYS 8 HG3 LYS 8 -2.762 2.882 -8.405 51 HD2 LYS 8 HD2 LYS 8 -4.839 3.052 -9.604 52 HD3 LYS 8 HD3 LYS 8 -5.396 4.338 -8.534 53 HE2 LYS 8 HE2 LYS 8 -3.576 5.776 -9.323 54 HE3 LYS 8 HE3 LYS 8 -3.023 4.488 -10.392 55 HZ1 LYS 8 HZ1 LYS 8 -4.356 6.113 -11.579 56 HZ2 LYS 8 HZ2 LYS 8 -5.662 5.844 -10.539 57 HZ3 LYS 8 HZ3 LYS 8 -5.133 4.609 -11.566 58 H CYS 9 H CYS 9 -2.074 2.707 -4.653 59 HA CYS 9 HA CYS 9 -3.505 1.616 -2.298 60 HB2 CYS 9 HB2 CYS 9 -0.654 2.577 -2.637 61 HB3 CYS 9 HB3 CYS 9 -1.384 2.280 -1.069 62 H THR 10 H THR 10 -4.019 3.084 -0.628 63 HA THR 10 HA THR 10 -3.557 5.926 -1.047 64 HB THR 10 HB THR 10 -6.074 6.339 -0.564 65 HG1 THR 10 HG1 THR 10 -6.006 3.633 -1.045 66 HG21 THR 10 HG21 THR 10 -6.576 6.365 -2.969 67 HG22 THR 10 HG22 THR 10 -5.160 5.358 -3.272 68 HG23 THR 10 HG23 THR 10 -4.960 6.991 -2.637 69 H GLU 11 H GLU 11 -4.400 7.237 0.788 70 HA GLU 11 HA GLU 11 -3.361 6.461 3.217 71 HB2 GLU 11 HB2 GLU 11 -3.865 8.782 2.498 72 HB3 GLU 11 HB3 GLU 11 -5.571 8.469 2.773 73 HG2 GLU 11 HG2 GLU 11 -5.244 8.252 5.108 74 HG3 GLU 11 HG3 GLU 11 -3.491 8.243 4.925 75 H ILE 12 H ILE 12 -6.482 5.714 1.966 76 HA ILE 12 HA ILE 12 -7.255 4.524 4.541 77 HB ILE 12 HB ILE 12 -9.593 4.759 2.985 78 HG12 ILE 12 HG12 ILE 12 -9.662 7.356 2.946 79 HG13 ILE 12 HG13 ILE 12 -7.905 7.257 2.913 80 HG21 ILE 12 HG21 ILE 12 -8.648 6.298 5.392 81 HG22 ILE 12 HG22 ILE 12 -9.486 4.747 5.395 82 HG23 ILE 12 HG23 ILE 12 -10.318 6.198 4.834 83 HD11 ILE 12 HD11 ILE 12 -8.818 7.533 0.682 84 HD12 ILE 12 HD12 ILE 12 -9.780 6.067 0.879 85 HD13 ILE 12 HD13 ILE 12 -8.019 5.969 0.842 86 H SER 13 H SER 13 -6.305 3.682 1.407 87 HA SER 13 HA SER 13 -7.534 1.050 1.760 88 HB2 SER 13 HB2 SER 13 -7.498 2.560 -0.858 89 HB3 SER 13 HB3 SER 13 -8.015 0.887 -0.661 90 HG SER 13 HG SER 13 -9.245 3.248 0.254 91 H ILE 14 H ILE 14 -6.405 -0.692 1.134 92 HA ILE 14 HA ILE 14 -3.923 -0.449 -0.325 93 HB ILE 14 HB ILE 14 -2.569 -1.677 1.381 94 HG12 ILE 14 HG12 ILE 14 -3.507 -1.060 3.836 95 HG13 ILE 14 HG13 ILE 14 -5.034 -1.347 3.006 96 HG21 ILE 14 HG21 ILE 14 -2.019 0.275 2.737 97 HG22 ILE 14 HG22 ILE 14 -3.509 1.054 2.203 98 HG23 ILE 14 HG23 ILE 14 -2.240 0.682 1.034 99 HD11 ILE 14 HD11 ILE 14 -4.259 -3.567 2.351 100 HD12 ILE 14 HD12 ILE 14 -4.232 -3.360 4.102 101 HD13 ILE 14 HD13 ILE 14 -2.730 -3.276 3.181 102 HA PRO 15 HA PRO 15 -5.323 -4.537 -1.565 103 HB2 PRO 15 HB2 PRO 15 -3.154 -5.292 -3.019 104 HB3 PRO 15 HB3 PRO 15 -4.288 -4.056 -3.593 105 HG2 PRO 15 HG2 PRO 15 -1.621 -3.718 -2.314 106 HG3 PRO 15 HG3 PRO 15 -2.329 -2.866 -3.703 107 HD2 PRO 15 HD2 PRO 15 -2.260 -1.816 -1.203 108 HD3 PRO 15 HD3 PRO 15 -3.522 -1.430 -2.388 109 HA PRO 16 HA PRO 16 -3.349 -7.495 1.183 110 HB2 PRO 16 HB2 PRO 16 -2.939 -9.667 -0.712 111 HB3 PRO 16 HB3 PRO 16 -4.187 -9.515 0.537 112 HG2 PRO 16 HG2 PRO 16 -4.748 -9.438 -2.104 113 HG3 PRO 16 HG3 PRO 16 -5.693 -8.557 -0.886 114 HD2 PRO 16 HD2 PRO 16 -3.538 -7.536 -2.697 115 HD3 PRO 16 HD3 PRO 16 -5.113 -6.809 -2.302 116 H CYS 17 H CYS 17 -1.679 -8.147 -1.912 117 HA CYS 17 HA CYS 17 0.467 -8.581 -2.449 118 HB2 CYS 17 HB2 CYS 17 1.256 -6.287 -0.681 119 HB3 CYS 17 HB3 CYS 17 1.939 -6.764 -2.230 120 H CYS 18 H CYS 18 1.267 -10.414 -1.833 121 HA CYS 18 HA CYS 18 2.228 -10.756 0.910 122 HB2 CYS 18 HB2 CYS 18 1.439 -12.644 -1.270 123 HB3 CYS 18 HB3 CYS 18 2.551 -13.197 -0.022 124 H SER 19 H SER 19 3.388 -10.099 -2.229 125 HA SER 19 HA SER 19 6.142 -10.511 -1.305 126 HB2 SER 19 HB2 SER 19 5.166 -11.319 -4.050 127 HB3 SER 19 HB3 SER 19 6.833 -11.399 -3.484 128 HG SER 19 HG SER 19 5.255 -13.339 -3.351 129 H ASN 20 H ASN 20 3.869 -8.727 -3.188 130 HA ASN 20 HA ASN 20 5.854 -6.982 -4.377 131 HB2 ASN 20 HB2 ASN 20 2.838 -6.982 -4.446 132 HB3 ASN 20 HB3 ASN 20 3.812 -5.755 -5.232 133 HD21 ASN 20 HD21 ASN 20 3.041 -6.298 -7.259 134 HD22 ASN 20 HD22 ASN 20 3.521 -7.742 -8.077 135 H PHE 21 H PHE 21 4.821 -4.476 -4.229 136 HA PHE 21 HA PHE 21 4.868 -3.860 -1.349 137 HB2 PHE 21 HB2 PHE 21 6.082 -1.782 -1.914 138 HB3 PHE 21 HB3 PHE 21 6.979 -3.217 -2.367 139 HD1 PHE 21 HD1 PHE 21 7.876 -3.386 -4.485 140 HD2 PHE 21 HD2 PHE 21 4.741 -0.585 -3.816 141 HE1 PHE 21 HE1 PHE 21 8.241 -2.452 -6.729 142 HE2 PHE 21 HE2 PHE 21 5.100 0.349 -6.064 143 HZ PHE 21 HZ PHE 21 6.851 -0.581 -7.521 144 H CYS 22 H CYS 22 3.773 -1.970 -0.655 145 HA CYS 22 HA CYS 22 1.680 -1.017 -2.498 146 HB2 CYS 22 HB2 CYS 22 0.632 -2.358 -0.767 147 HB3 CYS 22 HB3 CYS 22 1.513 -1.498 0.490 148 H LEU 23 H LEU 23 2.213 0.943 -3.118 149 HA LEU 23 HA LEU 23 4.011 2.581 -1.613 150 HB2 LEU 23 HB2 LEU 23 2.699 2.753 -4.274 151 HB3 LEU 23 HB3 LEU 23 3.370 4.214 -3.586 152 HG LEU 23 HG LEU 23 4.891 1.661 -4.164 153 HD11 LEU 23 HD11 LEU 23 4.614 4.272 -5.600 154 HD12 LEU 23 HD12 LEU 23 4.498 2.629 -6.229 155 HD13 LEU 23 HD13 LEU 23 6.066 3.289 -5.776 156 HD21 LEU 23 HD21 LEU 23 5.675 4.217 -2.811 157 HD22 LEU 23 HD22 LEU 23 6.858 3.370 -3.806 158 HD23 LEU 23 HD23 LEU 23 6.128 2.556 -2.423 159 H ARG 24 H ARG 24 2.170 2.313 0.093 160 HA ARG 24 HA ARG 24 0.320 4.580 0.054 161 HB2 ARG 24 HB2 ARG 24 -0.106 2.077 0.886 162 HB3 ARG 24 HB3 ARG 24 0.559 2.706 2.381 163 HG2 ARG 24 HG2 ARG 24 -1.742 4.067 1.007 164 HG3 ARG 24 HG3 ARG 24 -1.992 2.689 2.073 165 HD2 ARG 24 HD2 ARG 24 -2.278 4.473 3.511 166 HD3 ARG 24 HD3 ARG 24 -0.587 4.060 3.773 167 HE ARG 24 HE ARG 24 -0.543 5.953 1.800 168 HH11 ARG 24 HH11 ARG 24 -1.796 5.864 5.080 169 HH12 ARG 24 HH12 ARG 24 -1.577 7.563 5.333 170 HH21 ARG 24 HH21 ARG 24 -0.271 8.179 2.152 171 HH22 ARG 24 HH22 ARG 24 -0.715 8.871 3.676 172 H TYR 25 H TYR 25 2.741 5.546 -0.034 173 HA TYR 25 HA TYR 25 4.113 5.872 2.437 174 HB2 TYR 25 HB2 TYR 25 4.852 6.171 -0.116 175 HB3 TYR 25 HB3 TYR 25 4.495 7.854 0.258 176 HD1 TYR 25 HD1 TYR 25 5.899 9.116 1.762 177 HD2 TYR 25 HD2 TYR 25 6.668 4.995 1.041 178 HE1 TYR 25 HE1 TYR 25 8.108 9.351 2.814 179 HE2 TYR 25 HE2 TYR 25 8.880 5.218 2.092 180 HH TYR 25 HH TYR 25 9.783 7.931 3.917 181 H ALA 26 H ALA 26 4.524 7.993 3.476 182 HA ALA 26 HA ALA 26 2.092 9.284 4.205 183 HB1 ALA 26 HB1 ALA 26 3.458 10.623 5.689 184 HB2 ALA 26 HB2 ALA 26 4.918 10.060 4.878 185 HB3 ALA 26 HB3 ALA 26 3.920 8.924 5.784 186 H GLY 27 H GLY 27 4.371 9.886 1.735 187 HA2 GLY 27 HA2 GLY 27 3.432 12.661 1.395 188 HA3 GLY 27 HA3 GLY 27 4.931 12.021 0.741 189 H GLN 28 H GLN 28 2.311 9.875 0.466 190 HA GLN 28 HA GLN 28 1.735 10.748 -2.286 191 HB2 GLN 28 HB2 GLN 28 2.379 7.970 -1.306 192 HB3 GLN 28 HB3 GLN 28 1.532 8.253 -2.819 193 HG2 GLN 28 HG2 GLN 28 4.182 9.541 -2.266 194 HG3 GLN 28 HG3 GLN 28 4.075 7.892 -2.880 195 HE21 GLN 28 HE21 GLN 28 3.293 7.536 -4.960 196 HE22 GLN 28 HE22 GLN 28 3.188 8.803 -6.130 197 H LYS 29 H LYS 29 -0.311 10.215 -3.101 198 HA LYS 29 HA LYS 29 -2.304 9.424 -1.079 199 HB2 LYS 29 HB2 LYS 29 -2.437 11.604 -3.158 200 HB3 LYS 29 HB3 LYS 29 -3.884 10.944 -2.411 201 HG2 LYS 29 HG2 LYS 29 -3.057 11.623 -0.212 202 HG3 LYS 29 HG3 LYS 29 -1.608 12.289 -0.965 203 HD2 LYS 29 HD2 LYS 29 -2.994 13.859 -2.237 204 HD3 LYS 29 HD3 LYS 29 -4.442 13.190 -1.485 205 HE2 LYS 29 HE2 LYS 29 -2.185 14.393 0.101 206 HE3 LYS 29 HE3 LYS 29 -3.546 15.344 -0.492 207 HZ1 LYS 29 HZ1 LYS 29 -5.040 13.914 0.765 208 HZ2 LYS 29 HZ2 LYS 29 -3.896 14.627 1.786 209 HZ3 LYS 29 HZ3 LYS 29 -3.731 13.005 1.333 210 H SER 30 H SER 30 -0.777 8.207 -3.589 211 HA SER 30 HA SER 30 -2.810 6.372 -4.320 212 HB2 SER 30 HB2 SER 30 -2.847 6.902 -6.783 213 HB3 SER 30 HB3 SER 30 -3.645 8.116 -5.784 214 HG SER 30 HG SER 30 -1.025 8.264 -6.869 215 H GLY 31 H GLY 31 -1.239 4.931 -3.636 216 HA2 GLY 31 HA2 GLY 31 1.318 4.833 -5.036 217 HA3 GLY 31 HA3 GLY 31 0.835 3.837 -3.674 218 H THR 32 H THR 32 1.835 2.088 -5.045 219 HA THR 32 HA THR 32 -0.256 0.782 -6.532 220 HB THR 32 HB THR 32 0.628 2.073 -8.360 221 HG1 THR 32 HG1 THR 32 1.219 -0.674 -8.304 222 HG21 THR 32 HG21 THR 32 3.330 1.071 -7.472 223 HG22 THR 32 HG22 THR 32 2.798 2.738 -7.699 224 HG23 THR 32 HG23 THR 32 3.043 1.693 -9.097 225 H CYS 33 H CYS 33 -0.270 -1.262 -6.006 226 HA CYS 33 HA CYS 33 1.974 -2.527 -4.750 227 HB2 CYS 33 HB2 CYS 33 -0.322 -3.129 -4.087 228 HB3 CYS 33 HB3 CYS 33 -0.614 -3.802 -5.685 229 H ALA 34 H ALA 34 3.629 -3.146 -5.789 230 HA ALA 34 HA ALA 34 3.487 -4.557 -8.334 231 HB1 ALA 34 HB1 ALA 34 3.726 -2.230 -8.970 232 HB2 ALA 34 HB2 ALA 34 5.230 -3.091 -9.298 233 HB3 ALA 34 HB3 ALA 34 5.100 -2.050 -7.882 234 H ASN 35 H ASN 35 5.702 -5.463 -8.915 235 HA ASN 35 HA ASN 35 6.863 -6.657 -6.552 236 HB2 ASN 35 HB2 ASN 35 7.278 -7.056 -9.509 237 HB3 ASN 35 HB3 ASN 35 8.340 -7.814 -8.328 238 HD21 ASN 35 HD21 ASN 35 5.186 -7.777 -9.741 239 HD22 ASN 35 HD22 ASN 35 4.615 -9.236 -9.016 240 H ARG 36 H ARG 36 8.960 -6.526 -5.843 241 HA ARG 36 HA ARG 36 10.397 -4.098 -6.642 242 HB2 ARG 36 HB2 ARG 36 9.691 -4.843 -4.180 243 HB3 ARG 36 HB3 ARG 36 11.219 -5.706 -4.269 244 HG2 ARG 36 HG2 ARG 36 12.382 -3.617 -4.747 245 HG3 ARG 36 HG3 ARG 36 10.848 -2.746 -4.680 246 HD2 ARG 36 HD2 ARG 36 10.571 -3.428 -2.343 247 HD3 ARG 36 HD3 ARG 36 12.110 -4.285 -2.413 248 HE ARG 36 HE ARG 36 12.631 -1.674 -3.164 249 HH11 ARG 36 HH11 ARG 36 11.437 -3.285 -0.281 250 HH12 ARG 36 HH12 ARG 36 12.064 -2.078 0.792 251 HH21 ARG 36 HH21 ARG 36 13.198 -0.282 -0.035 252 HH22 ARG 36 HH22 ARG 36 13.443 -0.108 -1.740 Start of MODEL 2 1 H PCA 1 H3 PCA 1 2.345 -14.688 -4.532 2 HA PCA 1 HA PCA 1 0.223 -15.570 -5.260 3 HB2 PCA 1 HB2 PCA 1 -0.120 -16.019 -2.439 4 HB3 PCA 1 HB3 PCA 1 0.593 -17.094 -3.663 5 HG2 PCA 1 HG2 PCA 1 1.927 -15.556 -1.691 6 HG3 PCA 1 HG3 PCA 1 2.627 -16.612 -2.930 7 H CYS 2 H CYS 2 -0.018 -12.806 -3.223 8 HA CYS 2 HA CYS 2 -2.942 -12.826 -3.536 9 HB2 CYS 2 HB2 CYS 2 -3.256 -11.902 -1.334 10 HB3 CYS 2 HB3 CYS 2 -2.304 -13.373 -1.198 11 H LYS 3 H LYS 3 -0.088 -11.222 -4.205 12 HA LYS 3 HA LYS 3 -1.046 -8.519 -4.084 13 HB2 LYS 3 HB2 LYS 3 1.116 -8.466 -5.831 14 HB3 LYS 3 HB3 LYS 3 1.165 -8.124 -4.120 15 HG2 LYS 3 HG2 LYS 3 2.891 -9.656 -4.515 16 HG3 LYS 3 HG3 LYS 3 1.600 -10.594 -3.767 17 HD2 LYS 3 HD2 LYS 3 1.018 -11.622 -5.796 18 HD3 LYS 3 HD3 LYS 3 1.884 -10.421 -6.754 19 HE2 LYS 3 HE2 LYS 3 4.003 -11.277 -6.002 20 HE3 LYS 3 HE3 LYS 3 3.204 -12.388 -4.890 21 HZ1 LYS 3 HZ1 LYS 3 3.008 -12.460 -7.854 22 HZ2 LYS 3 HZ2 LYS 3 2.233 -13.524 -6.793 23 HZ3 LYS 3 HZ3 LYS 3 3.921 -13.516 -6.897 24 HA PRO 4 HA PRO 4 -2.877 -8.635 -8.176 25 HB2 PRO 4 HB2 PRO 4 -3.417 -5.854 -8.209 26 HB3 PRO 4 HB3 PRO 4 -4.484 -7.128 -7.602 27 HG2 PRO 4 HG2 PRO 4 -3.337 -5.145 -6.046 28 HG3 PRO 4 HG3 PRO 4 -4.002 -6.671 -5.442 29 HD2 PRO 4 HD2 PRO 4 -1.150 -5.957 -6.029 30 HD3 PRO 4 HD3 PRO 4 -1.828 -6.875 -4.667 31 H ASN 5 H ASN 5 -0.137 -6.683 -7.480 32 HA ASN 5 HA ASN 5 1.346 -5.440 -8.664 33 HB2 ASN 5 HB2 ASN 5 1.753 -6.914 -11.025 34 HB3 ASN 5 HB3 ASN 5 2.689 -6.989 -9.542 35 HD21 ASN 5 HD21 ASN 5 2.338 -8.673 -8.099 36 HD22 ASN 5 HD22 ASN 5 1.502 -10.114 -8.557 37 H GLY 6 H GLY 6 0.402 -3.590 -9.145 38 HA2 GLY 6 HA2 GLY 6 0.235 -2.095 -11.103 39 HA3 GLY 6 HA3 GLY 6 -0.809 -3.313 -11.825 40 H ALA 7 H ALA 7 -1.241 -2.901 -8.463 41 HA ALA 7 HA ALA 7 -3.818 -1.583 -8.919 42 HB1 ALA 7 HB1 ALA 7 -3.879 -3.665 -7.687 43 HB2 ALA 7 HB2 ALA 7 -4.353 -2.335 -6.631 44 HB3 ALA 7 HB3 ALA 7 -2.737 -3.029 -6.503 45 H LYS 8 H LYS 8 -4.493 -0.162 -6.872 46 HA LYS 8 HA LYS 8 -2.313 1.766 -6.440 47 HB2 LYS 8 HB2 LYS 8 -5.100 2.062 -7.236 48 HB3 LYS 8 HB3 LYS 8 -4.652 3.118 -5.903 49 HG2 LYS 8 HG2 LYS 8 -3.211 4.341 -7.171 50 HG3 LYS 8 HG3 LYS 8 -2.827 2.986 -8.237 51 HD2 LYS 8 HD2 LYS 8 -4.956 3.183 -9.340 52 HD3 LYS 8 HD3 LYS 8 -5.471 4.430 -8.203 53 HE2 LYS 8 HE2 LYS 8 -3.692 5.903 -9.017 54 HE3 LYS 8 HE3 LYS 8 -3.177 4.655 -10.152 55 HZ1 LYS 8 HZ1 LYS 8 -5.334 4.801 -11.234 56 HZ2 LYS 8 HZ2 LYS 8 -4.565 6.308 -11.231 57 HZ3 LYS 8 HZ3 LYS 8 -5.825 6.001 -10.145 58 H CYS 9 H CYS 9 -2.004 2.721 -4.510 59 HA CYS 9 HA CYS 9 -3.363 1.569 -2.141 60 HB2 CYS 9 HB2 CYS 9 -0.489 2.418 -2.582 61 HB3 CYS 9 HB3 CYS 9 -1.165 2.176 -0.979 62 H THR 10 H THR 10 -3.903 3.003 -0.489 63 HA THR 10 HA THR 10 -3.275 5.833 -0.759 64 HB THR 10 HB THR 10 -5.779 6.367 -0.363 65 HG1 THR 10 HG1 THR 10 -5.845 3.679 -1.154 66 HG21 THR 10 HG21 THR 10 -6.201 6.497 -2.777 67 HG22 THR 10 HG22 THR 10 -4.838 5.418 -3.072 68 HG23 THR 10 HG23 THR 10 -4.562 7.016 -2.379 69 H GLU 11 H GLU 11 -4.072 7.104 1.135 70 HA GLU 11 HA GLU 11 -3.338 5.858 3.549 71 HB2 GLU 11 HB2 GLU 11 -4.073 7.978 4.643 72 HB3 GLU 11 HB3 GLU 11 -2.951 8.202 3.313 73 HG2 GLU 11 HG2 GLU 11 -4.893 8.785 1.860 74 HG3 GLU 11 HG3 GLU 11 -5.920 8.705 3.291 75 H ILE 12 H ILE 12 -6.122 5.373 1.929 76 HA ILE 12 HA ILE 12 -7.653 4.806 4.352 77 HB ILE 12 HB ILE 12 -9.573 4.784 2.543 78 HG12 ILE 12 HG12 ILE 12 -7.958 5.521 0.719 79 HG13 ILE 12 HG13 ILE 12 -9.463 6.412 0.836 80 HG21 ILE 12 HG21 ILE 12 -8.610 7.226 4.001 81 HG22 ILE 12 HG22 ILE 12 -9.684 5.970 4.617 82 HG23 ILE 12 HG23 ILE 12 -10.223 7.031 3.315 83 HD11 ILE 12 HD11 ILE 12 -6.710 7.312 1.647 84 HD12 ILE 12 HD12 ILE 12 -8.176 8.188 2.087 85 HD13 ILE 12 HD13 ILE 12 -7.750 7.980 0.388 86 H SER 13 H SER 13 -6.507 3.606 1.275 87 HA SER 13 HA SER 13 -7.495 0.954 2.011 88 HB2 SER 13 HB2 SER 13 -7.779 2.161 -0.747 89 HB3 SER 13 HB3 SER 13 -8.149 0.488 -0.332 90 HG SER 13 HG SER 13 -9.725 1.308 1.135 91 H ILE 14 H ILE 14 -6.430 -0.811 1.142 92 HA ILE 14 HA ILE 14 -3.965 -0.499 -0.313 93 HB ILE 14 HB ILE 14 -2.590 -1.740 1.394 94 HG12 ILE 14 HG12 ILE 14 -3.529 -1.081 3.843 95 HG13 ILE 14 HG13 ILE 14 -5.054 -1.384 3.014 96 HG21 ILE 14 HG21 ILE 14 -2.243 0.612 1.028 97 HG22 ILE 14 HG22 ILE 14 -2.041 0.227 2.738 98 HG23 ILE 14 HG23 ILE 14 -3.523 1.004 2.177 99 HD11 ILE 14 HD11 ILE 14 -2.747 -3.307 3.223 100 HD12 ILE 14 HD12 ILE 14 -4.270 -3.611 2.389 101 HD13 ILE 14 HD13 ILE 14 -4.253 -3.382 4.138 102 HA PRO 15 HA PRO 15 -5.305 -4.614 -1.549 103 HB2 PRO 15 HB2 PRO 15 -3.141 -5.345 -3.014 104 HB3 PRO 15 HB3 PRO 15 -4.274 -4.101 -3.575 105 HG2 PRO 15 HG2 PRO 15 -1.612 -3.779 -2.273 106 HG3 PRO 15 HG3 PRO 15 -2.302 -2.925 -3.670 107 HD2 PRO 15 HD2 PRO 15 -2.265 -1.868 -1.177 108 HD3 PRO 15 HD3 PRO 15 -3.522 -1.493 -2.372 109 HA PRO 16 HA PRO 16 -3.282 -7.557 1.180 110 HB2 PRO 16 HB2 PRO 16 -2.882 -9.733 -0.704 111 HB3 PRO 16 HB3 PRO 16 -4.132 -9.572 0.541 112 HG2 PRO 16 HG2 PRO 16 -4.676 -9.505 -2.111 113 HG3 PRO 16 HG3 PRO 16 -5.641 -8.647 -0.894 114 HD2 PRO 16 HD2 PRO 16 -3.508 -7.581 -2.702 115 HD3 PRO 16 HD3 PRO 16 -5.087 -6.877 -2.285 116 H CYS 17 H CYS 17 -1.639 -8.175 -1.941 117 HA CYS 17 HA CYS 17 0.504 -8.584 -2.507 118 HB2 CYS 17 HB2 CYS 17 1.316 -6.365 -0.654 119 HB3 CYS 17 HB3 CYS 17 1.996 -6.791 -2.220 120 H CYS 18 H CYS 18 1.307 -10.442 -1.965 121 HA CYS 18 HA CYS 18 2.194 -10.937 0.775 122 HB2 CYS 18 HB2 CYS 18 1.722 -12.765 -1.577 123 HB3 CYS 18 HB3 CYS 18 2.466 -13.313 -0.080 124 H SER 19 H SER 19 3.422 -10.266 -2.365 125 HA SER 19 HA SER 19 6.161 -10.599 -1.352 126 HB2 SER 19 HB2 SER 19 5.207 -11.506 -4.072 127 HB3 SER 19 HB3 SER 19 6.899 -11.419 -3.585 128 HG SER 19 HG SER 19 6.239 -13.493 -3.213 129 H ASN 20 H ASN 20 3.885 -8.834 -3.216 130 HA ASN 20 HA ASN 20 5.842 -7.064 -4.415 131 HB2 ASN 20 HB2 ASN 20 2.822 -7.063 -4.419 132 HB3 ASN 20 HB3 ASN 20 3.784 -5.835 -5.221 133 HD21 ASN 20 HD21 ASN 20 3.016 -6.338 -7.244 134 HD22 ASN 20 HD22 ASN 20 3.449 -7.786 -8.079 135 H PHE 21 H PHE 21 4.821 -4.565 -4.204 136 HA PHE 21 HA PHE 21 4.900 -4.006 -1.313 137 HB2 PHE 21 HB2 PHE 21 6.106 -1.914 -1.862 138 HB3 PHE 21 HB3 PHE 21 7.002 -3.347 -2.328 139 HD1 PHE 21 HD1 PHE 21 7.905 -3.485 -4.444 140 HD2 PHE 21 HD2 PHE 21 4.739 -0.724 -3.755 141 HE1 PHE 21 HE1 PHE 21 8.267 -2.525 -6.677 142 HE2 PHE 21 HE2 PHE 21 5.095 0.239 -5.992 143 HZ PHE 21 HZ PHE 21 6.861 -0.660 -7.454 144 H CYS 22 H CYS 22 3.826 -2.119 -0.575 145 HA CYS 22 HA CYS 22 1.720 -1.130 -2.381 146 HB2 CYS 22 HB2 CYS 22 0.703 -2.507 -0.646 147 HB3 CYS 22 HB3 CYS 22 1.568 -1.625 0.606 148 H LEU 23 H LEU 23 2.319 0.813 -2.999 149 HA LEU 23 HA LEU 23 4.096 2.440 -1.454 150 HB2 LEU 23 HB2 LEU 23 2.821 2.633 -4.134 151 HB3 LEU 23 HB3 LEU 23 3.525 4.074 -3.436 152 HG LEU 23 HG LEU 23 4.978 1.484 -4.015 153 HD11 LEU 23 HD11 LEU 23 4.506 2.581 -6.052 154 HD12 LEU 23 HD12 LEU 23 6.184 2.950 -5.663 155 HD13 LEU 23 HD13 LEU 23 4.928 4.157 -5.390 156 HD21 LEU 23 HD21 LEU 23 6.217 2.332 -2.250 157 HD22 LEU 23 HD22 LEU 23 5.818 4.006 -2.633 158 HD23 LEU 23 HD23 LEU 23 6.989 3.132 -3.619 159 H ARG 24 H ARG 24 2.131 2.144 0.171 160 HA ARG 24 HA ARG 24 0.220 4.326 0.070 161 HB2 ARG 24 HB2 ARG 24 -0.091 1.920 1.059 162 HB3 ARG 24 HB3 ARG 24 0.713 2.576 2.471 163 HG2 ARG 24 HG2 ARG 24 -1.701 3.957 1.349 164 HG3 ARG 24 HG3 ARG 24 -1.889 2.519 2.348 165 HD2 ARG 24 HD2 ARG 24 -2.005 4.137 3.961 166 HD3 ARG 24 HD3 ARG 24 -0.272 3.837 3.966 167 HE ARG 24 HE ARG 24 -0.721 5.854 2.122 168 HH11 ARG 24 HH11 ARG 24 -1.130 5.430 5.585 169 HH12 ARG 24 HH12 ARG 24 -0.908 7.112 5.933 170 HH21 ARG 24 HH21 ARG 24 -0.434 8.052 2.603 171 HH22 ARG 24 HH22 ARG 24 -0.514 8.593 4.246 172 H TYR 25 H TYR 25 2.241 5.710 -0.178 173 HA TYR 25 HA TYR 25 3.743 6.312 2.207 174 HB2 TYR 25 HB2 TYR 25 4.254 6.548 -0.476 175 HB3 TYR 25 HB3 TYR 25 3.922 8.214 -0.020 176 HD1 TYR 25 HD1 TYR 25 5.406 9.413 1.484 177 HD2 TYR 25 HD2 TYR 25 6.186 5.369 0.421 178 HE1 TYR 25 HE1 TYR 25 7.690 9.629 2.367 179 HE2 TYR 25 HE2 TYR 25 8.473 5.572 1.302 180 HH TYR 25 HH TYR 25 10.119 7.339 1.763 181 H ALA 26 H ALA 26 3.887 8.496 3.108 182 HA ALA 26 HA ALA 26 1.270 9.642 3.541 183 HB1 ALA 26 HB1 ALA 26 2.351 10.993 5.239 184 HB2 ALA 26 HB2 ALA 26 3.935 10.450 4.683 185 HB3 ALA 26 HB3 ALA 26 2.811 9.298 5.404 186 H GLY 27 H GLY 27 3.886 10.272 1.450 187 HA2 GLY 27 HA2 GLY 27 2.889 13.005 0.919 188 HA3 GLY 27 HA3 GLY 27 4.561 12.519 0.688 189 H GLN 28 H GLN 28 1.893 10.450 -0.228 190 HA GLN 28 HA GLN 28 2.299 11.121 -3.056 191 HB2 GLN 28 HB2 GLN 28 2.339 8.387 -1.802 192 HB3 GLN 28 HB3 GLN 28 1.977 8.614 -3.507 193 HG2 GLN 28 HG2 GLN 28 4.171 9.766 -3.753 194 HG3 GLN 28 HG3 GLN 28 4.527 9.339 -2.080 195 HE21 GLN 28 HE21 GLN 28 4.101 8.154 -5.318 196 HE22 GLN 28 HE22 GLN 28 4.786 6.590 -5.055 197 H LYS 29 H LYS 29 0.266 9.453 -0.722 198 HA LYS 29 HA LYS 29 -1.970 9.169 -0.469 199 HB2 LYS 29 HB2 LYS 29 -2.051 11.602 -2.256 200 HB3 LYS 29 HB3 LYS 29 -3.502 10.870 -1.587 201 HG2 LYS 29 HG2 LYS 29 -2.677 11.275 0.672 202 HG3 LYS 29 HG3 LYS 29 -1.205 11.988 0.011 203 HD2 LYS 29 HD2 LYS 29 -2.544 13.731 -1.075 204 HD3 LYS 29 HD3 LYS 29 -4.011 13.019 -0.401 205 HE2 LYS 29 HE2 LYS 29 -3.174 13.435 1.859 206 HE3 LYS 29 HE3 LYS 29 -1.704 14.139 1.187 207 HZ1 LYS 29 HZ1 LYS 29 -3.044 15.866 0.157 208 HZ2 LYS 29 HZ2 LYS 29 -3.283 15.846 1.831 209 HZ3 LYS 29 HZ3 LYS 29 -4.455 15.191 0.803 210 H SER 30 H SER 30 -0.429 8.172 -3.047 211 HA SER 30 HA SER 30 -2.525 6.529 -4.030 212 HB2 SER 30 HB2 SER 30 -2.440 7.312 -6.423 213 HB3 SER 30 HB3 SER 30 -3.211 8.459 -5.328 214 HG SER 30 HG SER 30 -0.550 8.903 -5.483 215 H GLY 31 H GLY 31 -1.063 4.936 -3.460 216 HA2 GLY 31 HA2 GLY 31 1.499 4.834 -4.878 217 HA3 GLY 31 HA3 GLY 31 1.029 3.832 -3.516 218 H THR 32 H THR 32 1.925 2.075 -4.904 219 HA THR 32 HA THR 32 -0.222 0.825 -6.356 220 HB THR 32 HB THR 32 0.662 2.115 -8.195 221 HG1 THR 32 HG1 THR 32 1.243 -0.648 -8.194 222 HG21 THR 32 HG21 THR 32 3.054 1.642 -8.983 223 HG22 THR 32 HG22 THR 32 3.346 1.037 -7.352 224 HG23 THR 32 HG23 THR 32 2.861 2.715 -7.599 225 H CYS 33 H CYS 33 -0.235 -1.262 -5.962 226 HA CYS 33 HA CYS 33 2.004 -2.547 -4.694 227 HB2 CYS 33 HB2 CYS 33 -0.291 -3.141 -4.025 228 HB3 CYS 33 HB3 CYS 33 -0.598 -3.791 -5.630 229 H ALA 34 H ALA 34 3.649 -3.210 -5.736 230 HA ALA 34 HA ALA 34 3.473 -4.590 -8.293 231 HB1 ALA 34 HB1 ALA 34 5.112 -2.099 -7.842 232 HB2 ALA 34 HB2 ALA 34 3.735 -2.269 -8.930 233 HB3 ALA 34 HB3 ALA 34 5.232 -3.141 -9.259 234 H ASN 35 H ASN 35 5.680 -5.505 -8.905 235 HA ASN 35 HA ASN 35 6.859 -6.722 -6.558 236 HB2 ASN 35 HB2 ASN 35 7.232 -7.122 -9.523 237 HB3 ASN 35 HB3 ASN 35 8.289 -7.901 -8.352 238 HD21 ASN 35 HD21 ASN 35 5.132 -7.812 -9.750 239 HD22 ASN 35 HD22 ASN 35 4.539 -9.262 -9.019 240 H ARG 36 H ARG 36 8.973 -6.604 -5.884 241 HA ARG 36 HA ARG 36 10.415 -4.193 -6.726 242 HB2 ARG 36 HB2 ARG 36 9.743 -4.923 -4.243 243 HB3 ARG 36 HB3 ARG 36 11.277 -5.774 -4.352 244 HG2 ARG 36 HG2 ARG 36 12.415 -3.682 -4.864 245 HG3 ARG 36 HG3 ARG 36 10.877 -2.821 -4.793 246 HD2 ARG 36 HD2 ARG 36 10.630 -3.482 -2.442 247 HD3 ARG 36 HD3 ARG 36 12.182 -4.313 -2.519 248 HE ARG 36 HE ARG 36 12.720 -1.745 -3.302 249 HH11 ARG 36 HH11 ARG 36 11.323 -3.184 -0.418 250 HH12 ARG 36 HH12 ARG 36 11.886 -1.920 0.624 251 HH21 ARG 36 HH21 ARG 36 13.086 -0.176 -0.227 252 HH22 ARG 36 HH22 ARG 36 13.445 -0.101 -1.920 Start of MODEL 3 1 H PCA 1 H3 PCA 1 1.106 -13.765 -5.698 2 HA PCA 1 HA PCA 1 -0.028 -15.882 -5.343 3 HB2 PCA 1 HB2 PCA 1 0.062 -15.918 -2.497 4 HB3 PCA 1 HB3 PCA 1 0.725 -17.117 -3.631 5 HG2 PCA 1 HG2 PCA 1 2.146 -15.268 -2.044 6 HG3 PCA 1 HG3 PCA 1 2.787 -16.395 -3.253 7 H CYS 2 H CYS 2 0.103 -12.841 -3.731 8 HA CYS 2 HA CYS 2 -2.831 -12.778 -3.541 9 HB2 CYS 2 HB2 CYS 2 -1.118 -11.251 -1.608 10 HB3 CYS 2 HB3 CYS 2 -2.804 -11.728 -1.453 11 H LYS 3 H LYS 3 0.141 -11.036 -4.028 12 HA LYS 3 HA LYS 3 -0.931 -8.487 -4.597 13 HB2 LYS 3 HB2 LYS 3 1.451 -8.594 -6.024 14 HB3 LYS 3 HB3 LYS 3 1.250 -7.989 -4.398 15 HG2 LYS 3 HG2 LYS 3 3.109 -9.499 -4.451 16 HG3 LYS 3 HG3 LYS 3 1.809 -10.252 -3.535 17 HD2 LYS 3 HD2 LYS 3 2.490 -12.020 -4.842 18 HD3 LYS 3 HD3 LYS 3 1.222 -11.338 -5.858 19 HE2 LYS 3 HE2 LYS 3 2.874 -10.185 -7.206 20 HE3 LYS 3 HE3 LYS 3 4.169 -10.736 -6.144 21 HZ1 LYS 3 HZ1 LYS 3 4.038 -12.076 -8.146 22 HZ2 LYS 3 HZ2 LYS 3 2.432 -12.482 -7.805 23 HZ3 LYS 3 HZ3 LYS 3 3.672 -13.014 -6.786 24 HA PRO 4 HA PRO 4 -1.977 -9.254 -8.918 25 HB2 PRO 4 HB2 PRO 4 -3.164 -6.859 -9.386 26 HB3 PRO 4 HB3 PRO 4 -3.889 -8.095 -8.344 27 HG2 PRO 4 HG2 PRO 4 -2.802 -5.510 -7.606 28 HG3 PRO 4 HG3 PRO 4 -3.753 -6.641 -6.629 29 HD2 PRO 4 HD2 PRO 4 -0.834 -6.250 -6.713 30 HD3 PRO 4 HD3 PRO 4 -1.830 -7.056 -5.483 31 H ASN 5 H ASN 5 0.325 -6.953 -7.940 32 HA ASN 5 HA ASN 5 2.026 -5.835 -8.887 33 HB2 ASN 5 HB2 ASN 5 1.479 -7.178 -11.525 34 HB3 ASN 5 HB3 ASN 5 2.996 -6.515 -10.936 35 HD21 ASN 5 HD21 ASN 5 4.307 -7.740 -9.693 36 HD22 ASN 5 HD22 ASN 5 4.002 -9.396 -9.307 37 H GLY 6 H GLY 6 -0.952 -5.043 -9.289 38 HA2 GLY 6 HA2 GLY 6 -0.372 -2.583 -10.674 39 HA3 GLY 6 HA3 GLY 6 -1.454 -3.635 -11.567 40 H ALA 7 H ALA 7 -1.349 -3.199 -8.045 41 HA ALA 7 HA ALA 7 -4.140 -2.262 -8.142 42 HB1 ALA 7 HB1 ALA 7 -3.847 -2.705 -5.555 43 HB2 ALA 7 HB2 ALA 7 -2.534 -3.740 -6.117 44 HB3 ALA 7 HB3 ALA 7 -4.183 -4.021 -6.676 45 H LYS 8 H LYS 8 -4.795 -0.551 -6.607 46 HA LYS 8 HA LYS 8 -2.729 1.517 -6.436 47 HB2 LYS 8 HB2 LYS 8 -5.562 1.491 -7.026 48 HB3 LYS 8 HB3 LYS 8 -5.182 2.653 -5.762 49 HG2 LYS 8 HG2 LYS 8 -3.868 3.936 -7.147 50 HG3 LYS 8 HG3 LYS 8 -3.539 2.596 -8.250 51 HD2 LYS 8 HD2 LYS 8 -5.797 2.673 -9.090 52 HD3 LYS 8 HD3 LYS 8 -6.229 3.912 -7.911 53 HE2 LYS 8 HE2 LYS 8 -4.627 5.450 -8.947 54 HE3 LYS 8 HE3 LYS 8 -4.198 4.208 -10.124 55 HZ1 LYS 8 HZ1 LYS 8 -5.777 5.786 -11.040 56 HZ2 LYS 8 HZ2 LYS 8 -6.883 5.440 -9.809 57 HZ3 LYS 8 HZ3 LYS 8 -6.475 4.247 -10.936 58 H CYS 9 H CYS 9 -2.360 2.721 -4.623 59 HA CYS 9 HA CYS 9 -3.381 1.658 -2.059 60 HB2 CYS 9 HB2 CYS 9 -0.633 2.717 -2.755 61 HB3 CYS 9 HB3 CYS 9 -1.170 2.407 -1.111 62 H THR 10 H THR 10 -3.848 3.142 -0.447 63 HA THR 10 HA THR 10 -3.479 5.984 -0.922 64 HB THR 10 HB THR 10 -5.978 6.346 -0.307 65 HG1 THR 10 HG1 THR 10 -5.877 3.642 -0.802 66 HG21 THR 10 HG21 THR 10 -6.599 6.366 -2.683 67 HG22 THR 10 HG22 THR 10 -5.178 5.390 -3.058 68 HG23 THR 10 HG23 THR 10 -4.984 7.026 -2.428 69 H GLU 11 H GLU 11 -4.245 7.293 0.958 70 HA GLU 11 HA GLU 11 -3.075 6.474 3.341 71 HB2 GLU 11 HB2 GLU 11 -5.266 8.536 3.158 72 HB3 GLU 11 HB3 GLU 11 -3.972 8.453 4.344 73 HG2 GLU 11 HG2 GLU 11 -2.366 8.808 2.447 74 HG3 GLU 11 HG3 GLU 11 -3.767 9.150 1.434 75 H ILE 12 H ILE 12 -6.201 5.752 2.175 76 HA ILE 12 HA ILE 12 -6.983 4.689 4.810 77 HB ILE 12 HB ILE 12 -9.321 4.848 3.267 78 HG12 ILE 12 HG12 ILE 12 -9.385 7.432 3.027 79 HG13 ILE 12 HG13 ILE 12 -7.629 7.329 2.992 80 HG21 ILE 12 HG21 ILE 12 -10.023 6.425 5.011 81 HG22 ILE 12 HG22 ILE 12 -8.346 6.559 5.543 82 HG23 ILE 12 HG23 ILE 12 -9.190 5.016 5.671 83 HD11 ILE 12 HD11 ILE 12 -7.800 5.819 1.044 84 HD12 ILE 12 HD12 ILE 12 -8.473 7.423 0.750 85 HD13 ILE 12 HD13 ILE 12 -9.547 6.057 1.054 86 H SER 13 H SER 13 -6.136 3.757 1.645 87 HA SER 13 HA SER 13 -7.289 1.111 2.143 88 HB2 SER 13 HB2 SER 13 -7.413 2.547 -0.515 89 HB3 SER 13 HB3 SER 13 -7.890 0.871 -0.245 90 HG SER 13 HG SER 13 -9.326 1.894 1.446 91 H ILE 14 H ILE 14 -6.194 -0.645 1.386 92 HA ILE 14 HA ILE 14 -3.747 -0.317 -0.122 93 HB ILE 14 HB ILE 14 -2.375 -1.649 1.520 94 HG12 ILE 14 HG12 ILE 14 -3.219 -1.043 3.999 95 HG13 ILE 14 HG13 ILE 14 -4.786 -1.228 3.218 96 HG21 ILE 14 HG21 ILE 14 -2.000 0.709 1.172 97 HG22 ILE 14 HG22 ILE 14 -1.733 0.280 2.862 98 HG23 ILE 14 HG23 ILE 14 -3.221 1.101 2.385 99 HD11 ILE 14 HD11 ILE 14 -4.162 -3.478 2.503 100 HD12 ILE 14 HD12 ILE 14 -4.066 -3.302 4.256 101 HD13 ILE 14 HD13 ILE 14 -2.593 -3.289 3.286 102 HA PRO 15 HA PRO 15 -5.052 -4.358 -1.560 103 HB2 PRO 15 HB2 PRO 15 -2.838 -5.061 -2.961 104 HB3 PRO 15 HB3 PRO 15 -3.927 -3.776 -3.515 105 HG2 PRO 15 HG2 PRO 15 -1.311 -3.547 -2.106 106 HG3 PRO 15 HG3 PRO 15 -1.941 -2.613 -3.477 107 HD2 PRO 15 HD2 PRO 15 -1.982 -1.697 -0.924 108 HD3 PRO 15 HD3 PRO 15 -3.174 -1.228 -2.150 109 HA PRO 16 HA PRO 16 -3.131 -7.416 1.117 110 HB2 PRO 16 HB2 PRO 16 -2.906 -9.594 -0.768 111 HB3 PRO 16 HB3 PRO 16 -4.168 -9.330 0.446 112 HG2 PRO 16 HG2 PRO 16 -4.612 -9.221 -2.240 113 HG3 PRO 16 HG3 PRO 16 -5.580 -8.344 -1.038 114 HD2 PRO 16 HD2 PRO 16 -3.347 -7.337 -2.759 115 HD3 PRO 16 HD3 PRO 16 -4.900 -6.567 -2.360 116 H CYS 17 H CYS 17 -1.637 -7.965 -2.081 117 HA CYS 17 HA CYS 17 0.451 -8.549 -2.723 118 HB2 CYS 17 HB2 CYS 17 1.306 -6.227 -1.000 119 HB3 CYS 17 HB3 CYS 17 2.052 -6.797 -2.489 120 H CYS 18 H CYS 18 1.018 -10.475 -2.023 121 HA CYS 18 HA CYS 18 2.103 -10.828 0.657 122 HB2 CYS 18 HB2 CYS 18 1.285 -12.716 -1.531 123 HB3 CYS 18 HB3 CYS 18 2.255 -13.277 -0.172 124 H SER 19 H SER 19 3.316 -10.086 -2.412 125 HA SER 19 HA SER 19 6.030 -10.695 -1.508 126 HB2 SER 19 HB2 SER 19 4.904 -11.597 -4.161 127 HB3 SER 19 HB3 SER 19 6.629 -11.552 -3.799 128 HG SER 19 HG SER 19 4.678 -13.305 -2.939 129 H ASN 20 H ASN 20 3.873 -8.609 -3.121 130 HA ASN 20 HA ASN 20 6.055 -7.066 -4.331 131 HB2 ASN 20 HB2 ASN 20 3.061 -6.829 -4.677 132 HB3 ASN 20 HB3 ASN 20 4.232 -5.773 -5.447 133 HD21 ASN 20 HD21 ASN 20 2.374 -7.266 -6.848 134 HD22 ASN 20 HD22 ASN 20 3.202 -8.458 -7.785 135 H PHE 21 H PHE 21 4.758 -4.519 -4.303 136 HA PHE 21 HA PHE 21 4.899 -3.875 -1.436 137 HB2 PHE 21 HB2 PHE 21 5.965 -1.745 -2.033 138 HB3 PHE 21 HB3 PHE 21 6.910 -3.112 -2.583 139 HD1 PHE 21 HD1 PHE 21 4.392 -0.628 -3.858 140 HD2 PHE 21 HD2 PHE 21 7.761 -3.089 -4.705 141 HE1 PHE 21 HE1 PHE 21 4.593 0.397 -6.087 142 HE2 PHE 21 HE2 PHE 21 7.958 -2.064 -6.926 143 HZ PHE 21 HZ PHE 21 6.376 -0.313 -7.616 144 H CYS 22 H CYS 22 4.013 -1.653 -0.962 145 HA CYS 22 HA CYS 22 1.681 -0.945 -2.585 146 HB2 CYS 22 HB2 CYS 22 0.794 -2.270 -0.722 147 HB3 CYS 22 HB3 CYS 22 1.679 -1.279 0.432 148 H LEU 23 H LEU 23 2.137 1.022 -3.275 149 HA LEU 23 HA LEU 23 4.019 2.697 -1.921 150 HB2 LEU 23 HB2 LEU 23 2.542 2.787 -4.492 151 HB3 LEU 23 HB3 LEU 23 3.189 4.291 -3.877 152 HG LEU 23 HG LEU 23 4.794 1.788 -4.465 153 HD11 LEU 23 HD11 LEU 23 5.785 3.369 -6.221 154 HD12 LEU 23 HD12 LEU 23 4.326 4.331 -5.979 155 HD13 LEU 23 HD13 LEU 23 4.202 2.663 -6.534 156 HD21 LEU 23 HD21 LEU 23 5.519 4.421 -3.246 157 HD22 LEU 23 HD22 LEU 23 6.682 3.622 -4.301 158 HD23 LEU 23 HD23 LEU 23 6.099 2.803 -2.854 159 H ARG 24 H ARG 24 2.269 2.413 -0.098 160 HA ARG 24 HA ARG 24 0.385 4.645 -0.036 161 HB2 ARG 24 HB2 ARG 24 0.071 2.157 0.858 162 HB3 ARG 24 HB3 ARG 24 0.847 2.807 2.289 163 HG2 ARG 24 HG2 ARG 24 -1.571 4.142 1.112 164 HG3 ARG 24 HG3 ARG 24 -1.729 2.744 2.168 165 HD2 ARG 24 HD2 ARG 24 -1.921 4.489 3.664 166 HD3 ARG 24 HD3 ARG 24 -0.205 4.110 3.778 167 HE ARG 24 HE ARG 24 -0.353 6.038 1.849 168 HH11 ARG 24 HH11 ARG 24 -1.370 5.862 5.206 169 HH12 ARG 24 HH12 ARG 24 -1.178 7.563 5.474 170 HH21 ARG 24 HH21 ARG 24 -0.120 8.266 2.220 171 HH22 ARG 24 HH22 ARG 24 -0.472 8.920 3.785 172 H TYR 25 H TYR 25 2.680 5.764 -0.306 173 HA TYR 25 HA TYR 25 4.263 6.144 2.035 174 HB2 TYR 25 HB2 TYR 25 4.722 6.517 -0.590 175 HB3 TYR 25 HB3 TYR 25 4.355 8.173 -0.123 176 HD1 TYR 25 HD1 TYR 25 5.874 9.441 1.249 177 HD2 TYR 25 HD2 TYR 25 6.673 5.357 0.362 178 HE1 TYR 25 HE1 TYR 25 8.171 9.716 2.081 179 HE2 TYR 25 HE2 TYR 25 8.973 5.622 1.192 180 HH TYR 25 HH TYR 25 10.609 7.420 1.540 181 H ALA 26 H ALA 26 4.602 8.199 3.141 182 HA ALA 26 HA ALA 26 2.183 9.375 4.049 183 HB1 ALA 26 HB1 ALA 26 3.586 10.745 5.465 184 HB2 ALA 26 HB2 ALA 26 5.011 10.274 4.538 185 HB3 ALA 26 HB3 ALA 26 4.135 9.070 5.484 186 H GLY 27 H GLY 27 4.372 10.210 1.533 187 HA2 GLY 27 HA2 GLY 27 3.322 12.942 1.314 188 HA3 GLY 27 HA3 GLY 27 4.715 12.303 0.455 189 H GLN 28 H GLN 28 2.871 9.835 -0.023 190 HA GLN 28 HA GLN 28 1.716 10.867 -2.509 191 HB2 GLN 28 HB2 GLN 28 2.432 8.088 -1.580 192 HB3 GLN 28 HB3 GLN 28 1.477 8.376 -3.028 193 HG2 GLN 28 HG2 GLN 28 3.305 9.649 -4.005 194 HG3 GLN 28 HG3 GLN 28 4.263 9.417 -2.543 195 HE21 GLN 28 HE21 GLN 28 5.145 7.401 -2.110 196 HE22 GLN 28 HE22 GLN 28 5.269 6.171 -3.316 197 H LYS 29 H LYS 29 -0.388 10.309 -3.166 198 HA LYS 29 HA LYS 29 -2.204 9.500 -0.997 199 HB2 LYS 29 HB2 LYS 29 -3.910 11.052 -2.010 200 HB3 LYS 29 HB3 LYS 29 -2.541 11.846 -1.257 201 HG2 LYS 29 HG2 LYS 29 -1.555 12.244 -3.467 202 HG3 LYS 29 HG3 LYS 29 -2.934 11.440 -4.221 203 HD2 LYS 29 HD2 LYS 29 -4.432 13.134 -3.272 204 HD3 LYS 29 HD3 LYS 29 -3.050 13.937 -2.527 205 HE2 LYS 29 HE2 LYS 29 -3.272 13.478 -5.493 206 HE3 LYS 29 HE3 LYS 29 -3.891 14.926 -4.703 207 HZ1 LYS 29 HZ1 LYS 29 -1.674 15.284 -5.586 208 HZ2 LYS 29 HZ2 LYS 29 -1.066 14.006 -4.659 209 HZ3 LYS 29 HZ3 LYS 29 -1.658 15.396 -3.897 210 H SER 30 H SER 30 -0.903 8.328 -3.653 211 HA SER 30 HA SER 30 -3.003 6.499 -4.217 212 HB2 SER 30 HB2 SER 30 -3.787 8.469 -5.577 213 HB3 SER 30 HB3 SER 30 -2.289 8.367 -6.503 214 HG SER 30 HG SER 30 -3.385 7.019 -7.686 215 H GLY 31 H GLY 31 -1.253 5.187 -3.533 216 HA2 GLY 31 HA2 GLY 31 1.116 5.037 -5.215 217 HA3 GLY 31 HA3 GLY 31 0.815 4.117 -3.750 218 H THR 32 H THR 32 1.621 2.242 -4.957 219 HA THR 32 HA THR 32 -0.525 0.795 -6.162 220 HB THR 32 HB THR 32 0.115 2.046 -8.152 221 HG1 THR 32 HG1 THR 32 0.839 -0.698 -8.117 222 HG21 THR 32 HG21 THR 32 2.413 1.563 -9.175 223 HG22 THR 32 HG22 THR 32 2.894 1.039 -7.561 224 HG23 THR 32 HG23 THR 32 2.361 2.699 -7.828 225 H CYS 33 H CYS 33 -0.124 -1.342 -6.527 226 HA CYS 33 HA CYS 33 2.182 -2.509 -5.149 227 HB2 CYS 33 HB2 CYS 33 -0.225 -3.239 -4.613 228 HB3 CYS 33 HB3 CYS 33 -0.233 -4.010 -6.192 229 H ALA 34 H ALA 34 3.765 -3.516 -6.307 230 HA ALA 34 HA ALA 34 3.313 -4.155 -9.102 231 HB1 ALA 34 HB1 ALA 34 4.064 -1.809 -8.976 232 HB2 ALA 34 HB2 ALA 34 5.151 -2.855 -9.890 233 HB3 ALA 34 HB3 ALA 34 5.564 -2.377 -8.243 234 H ASN 35 H ASN 35 6.305 -3.811 -7.249 235 HA ASN 35 HA ASN 35 6.651 -6.600 -6.740 236 HB2 ASN 35 HB2 ASN 35 7.965 -5.409 -9.143 237 HB3 ASN 35 HB3 ASN 35 8.930 -6.498 -8.155 238 HD21 ASN 35 HD21 ASN 35 6.459 -6.219 -10.483 239 HD22 ASN 35 HD22 ASN 35 6.110 -7.902 -10.652 240 H ARG 36 H ARG 36 7.702 -6.719 -4.902 241 HA ARG 36 HA ARG 36 9.473 -4.529 -4.099 242 HB2 ARG 36 HB2 ARG 36 7.447 -5.464 -2.709 243 HB3 ARG 36 HB3 ARG 36 8.590 -6.718 -2.252 244 HG2 ARG 36 HG2 ARG 36 10.091 -5.057 -1.332 245 HG3 ARG 36 HG3 ARG 36 9.013 -3.764 -1.856 246 HD2 ARG 36 HD2 ARG 36 7.254 -4.649 -0.395 247 HD3 ARG 36 HD3 ARG 36 8.344 -5.930 0.133 248 HE ARG 36 HE ARG 36 9.631 -3.520 0.619 249 HH11 ARG 36 HH11 ARG 36 6.734 -5.149 1.758 250 HH12 ARG 36 HH12 ARG 36 6.781 -4.389 3.314 251 HH21 ARG 36 HH21 ARG 36 8.442 -2.913 3.824 252 HH22 ARG 36 HH22 ARG 36 9.671 -2.538 2.662 Start of MODEL 4 1 H PCA 1 H3 PCA 1 1.740 -13.765 -2.867 2 HA PCA 1 HA PCA 1 0.564 -15.522 -4.963 3 HB2 PCA 1 HB2 PCA 1 -0.056 -16.161 -2.236 4 HB3 PCA 1 HB3 PCA 1 0.822 -17.137 -3.434 5 HG2 PCA 1 HG2 PCA 1 1.867 -15.619 -1.243 6 HG3 PCA 1 HG3 PCA 1 2.714 -16.703 -2.362 7 H CYS 2 H CYS 2 0.142 -12.786 -2.963 8 HA CYS 2 HA CYS 2 -2.769 -12.882 -3.388 9 HB2 CYS 2 HB2 CYS 2 -3.153 -11.845 -1.231 10 HB3 CYS 2 HB3 CYS 2 -2.231 -13.326 -1.017 11 H LYS 3 H LYS 3 0.051 -11.258 -4.073 12 HA LYS 3 HA LYS 3 -0.840 -8.552 -3.977 13 HB2 LYS 3 HB2 LYS 3 1.174 -8.028 -5.311 14 HB3 LYS 3 HB3 LYS 3 1.558 -9.023 -3.916 15 HG2 LYS 3 HG2 LYS 3 1.029 -10.436 -6.454 16 HG3 LYS 3 HG3 LYS 3 2.518 -9.497 -6.347 17 HD2 LYS 3 HD2 LYS 3 3.157 -10.724 -4.332 18 HD3 LYS 3 HD3 LYS 3 1.654 -11.643 -4.403 19 HE2 LYS 3 HE2 LYS 3 3.298 -13.052 -5.331 20 HE3 LYS 3 HE3 LYS 3 2.393 -12.412 -6.703 21 HZ1 LYS 3 HZ1 LYS 3 4.154 -10.787 -7.052 22 HZ2 LYS 3 HZ2 LYS 3 4.767 -12.361 -7.119 23 HZ3 LYS 3 HZ3 LYS 3 5.023 -11.413 -5.742 24 HA PRO 4 HA PRO 4 -2.940 -8.648 -7.958 25 HB2 PRO 4 HB2 PRO 4 -3.550 -5.906 -7.962 26 HB3 PRO 4 HB3 PRO 4 -4.519 -7.185 -7.215 27 HG2 PRO 4 HG2 PRO 4 -3.203 -5.118 -5.864 28 HG3 PRO 4 HG3 PRO 4 -3.900 -6.575 -5.139 29 HD2 PRO 4 HD2 PRO 4 -1.060 -6.000 -5.867 30 HD3 PRO 4 HD3 PRO 4 -1.718 -6.915 -4.494 31 H ASN 5 H ASN 5 -0.207 -6.639 -7.387 32 HA ASN 5 HA ASN 5 1.201 -5.371 -8.626 33 HB2 ASN 5 HB2 ASN 5 1.421 -6.841 -11.049 34 HB3 ASN 5 HB3 ASN 5 2.531 -6.801 -9.690 35 HD21 ASN 5 HD21 ASN 5 2.622 -8.501 -8.308 36 HD22 ASN 5 HD22 ASN 5 1.776 -9.987 -8.559 37 H GLY 6 H GLY 6 0.403 -3.491 -9.122 38 HA2 GLY 6 HA2 GLY 6 0.069 -1.970 -10.990 39 HA3 GLY 6 HA3 GLY 6 -0.970 -3.189 -11.715 40 H ALA 7 H ALA 7 -1.323 -2.825 -8.327 41 HA ALA 7 HA ALA 7 -3.918 -1.504 -8.729 42 HB1 ALA 7 HB1 ALA 7 -4.547 -2.380 -6.574 43 HB2 ALA 7 HB2 ALA 7 -2.901 -2.942 -6.284 44 HB3 ALA 7 HB3 ALA 7 -3.875 -3.680 -7.556 45 H LYS 8 H LYS 8 -4.533 0.326 -7.574 46 HA LYS 8 HA LYS 8 -2.327 1.991 -6.690 47 HB2 LYS 8 HB2 LYS 8 -4.947 2.408 -7.823 48 HB3 LYS 8 HB3 LYS 8 -4.709 3.421 -6.407 49 HG2 LYS 8 HG2 LYS 8 -2.897 4.533 -7.355 50 HG3 LYS 8 HG3 LYS 8 -2.651 3.280 -8.576 51 HD2 LYS 8 HD2 LYS 8 -4.722 3.903 -9.673 52 HD3 LYS 8 HD3 LYS 8 -5.049 5.104 -8.422 53 HE2 LYS 8 HE2 LYS 8 -4.177 6.315 -10.247 54 HE3 LYS 8 HE3 LYS 8 -2.853 6.186 -9.091 55 HZ1 LYS 8 HZ1 LYS 8 -1.951 4.354 -10.387 56 HZ2 LYS 8 HZ2 LYS 8 -2.106 5.741 -11.342 57 HZ3 LYS 8 HZ3 LYS 8 -3.222 4.480 -11.496 58 H CYS 9 H CYS 9 -1.892 2.641 -4.725 59 HA CYS 9 HA CYS 9 -3.535 1.694 -2.467 60 HB2 CYS 9 HB2 CYS 9 -0.654 2.577 -2.705 61 HB3 CYS 9 HB3 CYS 9 -1.438 2.339 -1.153 62 H THR 10 H THR 10 -4.095 3.134 -0.788 63 HA THR 10 HA THR 10 -3.585 5.980 -1.149 64 HB THR 10 HB THR 10 -6.101 6.415 -0.715 65 HG1 THR 10 HG1 THR 10 -6.061 3.712 -1.152 66 HG21 THR 10 HG21 THR 10 -6.571 6.438 -3.126 67 HG22 THR 10 HG22 THR 10 -5.161 5.415 -3.407 68 HG23 THR 10 HG23 THR 10 -4.954 7.049 -2.774 69 H GLU 11 H GLU 11 -4.508 7.266 0.694 70 HA GLU 11 HA GLU 11 -3.483 6.480 3.123 71 HB2 GLU 11 HB2 GLU 11 -4.049 8.797 2.416 72 HB3 GLU 11 HB3 GLU 11 -5.743 8.434 2.703 73 HG2 GLU 11 HG2 GLU 11 -5.385 8.197 5.032 74 HG3 GLU 11 HG3 GLU 11 -3.635 8.243 4.830 75 H ILE 12 H ILE 12 -6.585 5.706 1.832 76 HA ILE 12 HA ILE 12 -7.348 4.433 4.369 77 HB ILE 12 HB ILE 12 -9.684 4.678 2.812 78 HG12 ILE 12 HG12 ILE 12 -9.786 7.276 2.847 79 HG13 ILE 12 HG13 ILE 12 -8.029 7.200 2.813 80 HG21 ILE 12 HG21 ILE 12 -10.433 6.058 4.698 81 HG22 ILE 12 HG22 ILE 12 -8.766 6.157 5.266 82 HG23 ILE 12 HG23 ILE 12 -9.590 4.599 5.218 83 HD11 ILE 12 HD11 ILE 12 -9.890 6.050 0.743 84 HD12 ILE 12 HD12 ILE 12 -8.129 5.960 0.709 85 HD13 ILE 12 HD13 ILE 12 -8.933 7.525 0.590 86 H SER 13 H SER 13 -6.322 3.666 1.260 87 HA SER 13 HA SER 13 -7.554 1.023 1.507 88 HB2 SER 13 HB2 SER 13 -7.457 2.595 -1.071 89 HB3 SER 13 HB3 SER 13 -7.972 0.915 -0.927 90 HG SER 13 HG SER 13 -9.650 2.638 -0.896 91 H ILE 14 H ILE 14 -6.394 -0.693 0.942 92 HA ILE 14 HA ILE 14 -3.901 -0.488 -0.503 93 HB ILE 14 HB ILE 14 -2.543 -1.642 1.240 94 HG12 ILE 14 HG12 ILE 14 -3.530 -1.012 3.680 95 HG13 ILE 14 HG13 ILE 14 -5.032 -1.369 2.831 96 HG21 ILE 14 HG21 ILE 14 -2.257 0.721 0.884 97 HG22 ILE 14 HG22 ILE 14 -2.049 0.328 2.592 98 HG23 ILE 14 HG23 ILE 14 -3.548 1.074 2.033 99 HD11 ILE 14 HD11 ILE 14 -4.170 -3.331 3.976 100 HD12 ILE 14 HD12 ILE 14 -2.661 -3.208 3.070 101 HD13 ILE 14 HD13 ILE 14 -4.169 -3.568 2.228 102 HA PRO 15 HA PRO 15 -5.342 -4.642 -1.488 103 HB2 PRO 15 HB2 PRO 15 -3.317 -5.471 -3.066 104 HB3 PRO 15 HB3 PRO 15 -4.425 -4.191 -3.588 105 HG2 PRO 15 HG2 PRO 15 -1.674 -3.972 -2.474 106 HG3 PRO 15 HG3 PRO 15 -2.415 -3.112 -3.842 107 HD2 PRO 15 HD2 PRO 15 -2.172 -2.036 -1.334 108 HD3 PRO 15 HD3 PRO 15 -3.432 -1.566 -2.492 109 HA PRO 16 HA PRO 16 -3.199 -7.500 1.239 110 HB2 PRO 16 HB2 PRO 16 -2.668 -9.689 -0.599 111 HB3 PRO 16 HB3 PRO 16 -3.932 -9.568 0.635 112 HG2 PRO 16 HG2 PRO 16 -4.464 -9.577 -2.017 113 HG3 PRO 16 HG3 PRO 16 -5.475 -8.739 -0.825 114 HD2 PRO 16 HD2 PRO 16 -3.385 -7.620 -2.643 115 HD3 PRO 16 HD3 PRO 16 -4.996 -6.978 -2.251 116 H CYS 17 H CYS 17 -1.475 -7.895 -1.870 117 HA CYS 17 HA CYS 17 0.697 -8.241 -2.406 118 HB2 CYS 17 HB2 CYS 17 1.381 -6.117 -0.396 119 HB3 CYS 17 HB3 CYS 17 2.160 -6.458 -1.937 120 H CYS 18 H CYS 18 1.372 -10.215 -1.855 121 HA CYS 18 HA CYS 18 2.206 -10.797 0.869 122 HB2 CYS 18 HB2 CYS 18 1.834 -12.481 -1.591 123 HB3 CYS 18 HB3 CYS 18 2.655 -13.111 -0.169 124 H SER 19 H SER 19 3.595 -10.240 -2.264 125 HA SER 19 HA SER 19 6.278 -10.347 -1.068 126 HB2 SER 19 HB2 SER 19 5.570 -11.376 -3.827 127 HB3 SER 19 HB3 SER 19 7.193 -11.304 -3.141 128 HG SER 19 HG SER 19 5.646 -13.317 -2.981 129 H ASN 20 H ASN 20 3.991 -8.715 -2.959 130 HA ASN 20 HA ASN 20 5.886 -6.956 -4.273 131 HB2 ASN 20 HB2 ASN 20 2.888 -7.193 -4.280 132 HB3 ASN 20 HB3 ASN 20 3.697 -5.826 -5.025 133 HD21 ASN 20 HD21 ASN 20 5.028 -9.077 -5.028 134 HD22 ASN 20 HD22 ASN 20 4.832 -9.356 -6.721 135 H PHE 21 H PHE 21 4.875 -4.493 -4.172 136 HA PHE 21 HA PHE 21 4.886 -3.791 -1.310 137 HB2 PHE 21 HB2 PHE 21 6.078 -1.708 -1.969 138 HB3 PHE 21 HB3 PHE 21 7.003 -3.165 -2.283 139 HD1 PHE 21 HD1 PHE 21 4.837 -0.628 -3.961 140 HD2 PHE 21 HD2 PHE 21 7.900 -3.550 -4.383 141 HE1 PHE 21 HE1 PHE 21 5.260 0.148 -6.258 142 HE2 PHE 21 HE2 PHE 21 8.324 -2.786 -6.681 143 HZ PHE 21 HZ PHE 21 7.005 -0.932 -7.622 144 H CYS 22 H CYS 22 3.753 -1.941 -0.661 145 HA CYS 22 HA CYS 22 1.730 -0.968 -2.569 146 HB2 CYS 22 HB2 CYS 22 0.572 -2.281 -0.917 147 HB3 CYS 22 HB3 CYS 22 1.470 -1.530 0.396 148 H LEU 23 H LEU 23 2.306 0.994 -3.161 149 HA LEU 23 HA LEU 23 4.060 2.606 -1.576 150 HB2 LEU 23 HB2 LEU 23 2.800 2.900 -4.269 151 HB3 LEU 23 HB3 LEU 23 3.614 4.261 -3.529 152 HG LEU 23 HG LEU 23 4.856 1.591 -4.224 153 HD11 LEU 23 HD11 LEU 23 4.389 2.976 -6.159 154 HD12 LEU 23 HD12 LEU 23 6.124 2.895 -5.862 155 HD13 LEU 23 HD13 LEU 23 5.217 4.340 -5.410 156 HD21 LEU 23 HD21 LEU 23 7.002 3.008 -3.736 157 HD22 LEU 23 HD22 LEU 23 6.141 2.243 -2.403 158 HD23 LEU 23 HD23 LEU 23 5.918 3.963 -2.723 159 H ARG 24 H ARG 24 2.166 2.341 0.057 160 HA ARG 24 HA ARG 24 0.328 4.617 -0.022 161 HB2 ARG 24 HB2 ARG 24 -0.131 2.113 0.786 162 HB3 ARG 24 HB3 ARG 24 0.499 2.730 2.301 163 HG2 ARG 24 HG2 ARG 24 -1.760 4.109 0.878 164 HG3 ARG 24 HG3 ARG 24 -2.044 2.726 1.928 165 HD2 ARG 24 HD2 ARG 24 -2.354 4.489 3.379 166 HD3 ARG 24 HD3 ARG 24 -0.664 4.088 3.667 167 HE ARG 24 HE ARG 24 -0.570 5.993 1.722 168 HH11 ARG 24 HH11 ARG 24 -2.002 5.885 4.927 169 HH12 ARG 24 HH12 ARG 24 -1.832 7.589 5.186 170 HH21 ARG 24 HH21 ARG 24 -0.370 8.226 2.080 171 HH22 ARG 24 HH22 ARG 24 -0.910 8.911 3.576 172 H TYR 25 H TYR 25 2.749 5.583 -0.038 173 HA TYR 25 HA TYR 25 4.129 5.866 2.409 174 HB2 TYR 25 HB2 TYR 25 4.780 6.358 -0.136 175 HB3 TYR 25 HB3 TYR 25 4.358 7.996 0.350 176 HD1 TYR 25 HD1 TYR 25 6.690 5.209 0.872 177 HD2 TYR 25 HD2 TYR 25 5.735 9.220 1.921 178 HE1 TYR 25 HE1 TYR 25 8.920 5.473 1.877 179 HE2 TYR 25 HE2 TYR 25 7.960 9.494 2.928 180 HH TYR 25 HH TYR 25 10.484 7.281 2.439 181 H ALA 26 H ALA 26 4.466 7.899 3.607 182 HA ALA 26 HA ALA 26 2.023 9.036 4.499 183 HB1 ALA 26 HB1 ALA 26 3.387 10.366 5.989 184 HB2 ALA 26 HB2 ALA 26 4.834 9.939 5.074 185 HB3 ALA 26 HB3 ALA 26 3.952 8.695 5.960 186 H GLY 27 H GLY 27 4.157 9.914 1.975 187 HA2 GLY 27 HA2 GLY 27 3.026 12.634 1.821 188 HA3 GLY 27 HA3 GLY 27 4.539 12.132 1.083 189 H GLN 28 H GLN 28 2.708 9.578 0.469 190 HA GLN 28 HA GLN 28 1.917 10.561 -2.173 191 HB2 GLN 28 HB2 GLN 28 2.366 7.787 -1.078 192 HB3 GLN 28 HB3 GLN 28 1.635 8.073 -2.651 193 HG2 GLN 28 HG2 GLN 28 3.656 9.260 -3.366 194 HG3 GLN 28 HG3 GLN 28 4.391 8.941 -1.797 195 HE21 GLN 28 HE21 GLN 28 3.380 7.573 -4.824 196 HE22 GLN 28 HE22 GLN 28 4.217 6.070 -4.659 197 H LYS 29 H LYS 29 -0.109 10.112 -3.066 198 HA LYS 29 HA LYS 29 -2.235 9.458 -1.133 199 HB2 LYS 29 HB2 LYS 29 -2.174 11.575 -3.282 200 HB3 LYS 29 HB3 LYS 29 -3.680 11.000 -2.582 201 HG2 LYS 29 HG2 LYS 29 -2.939 11.727 -0.372 202 HG3 LYS 29 HG3 LYS 29 -1.417 12.290 -1.067 203 HD2 LYS 29 HD2 LYS 29 -2.647 13.878 -2.469 204 HD3 LYS 29 HD3 LYS 29 -4.167 13.317 -1.768 205 HE2 LYS 29 HE2 LYS 29 -3.421 14.056 0.440 206 HE3 LYS 29 HE3 LYS 29 -1.898 14.609 -0.256 207 HZ1 LYS 29 HZ1 LYS 29 -3.134 16.190 -1.603 208 HZ2 LYS 29 HZ2 LYS 29 -3.449 16.434 0.040 209 HZ3 LYS 29 HZ3 LYS 29 -4.593 15.659 -0.934 210 H SER 30 H SER 30 -0.627 8.253 -3.664 211 HA SER 30 HA SER 30 -2.661 6.408 -4.422 212 HB2 SER 30 HB2 SER 30 -1.751 8.419 -6.509 213 HB3 SER 30 HB3 SER 30 -2.601 6.921 -6.883 214 HG SER 30 HG SER 30 -4.348 8.019 -6.536 215 H GLY 31 H GLY 31 -1.206 4.871 -3.775 216 HA2 GLY 31 HA2 GLY 31 1.439 4.771 -5.011 217 HA3 GLY 31 HA3 GLY 31 0.857 3.744 -3.712 218 H THR 32 H THR 32 1.928 2.039 -5.121 219 HA THR 32 HA THR 32 -0.126 0.810 -6.727 220 HB THR 32 HB THR 32 0.803 2.112 -8.501 221 HG1 THR 32 HG1 THR 32 1.594 -0.601 -8.493 222 HG21 THR 32 HG21 THR 32 3.481 1.260 -7.437 223 HG22 THR 32 HG22 THR 32 2.903 2.880 -7.832 224 HG23 THR 32 HG23 THR 32 3.293 1.744 -9.122 225 H CYS 33 H CYS 33 -0.209 -1.133 -5.820 226 HA CYS 33 HA CYS 33 2.038 -2.473 -4.723 227 HB2 CYS 33 HB2 CYS 33 -0.279 -2.989 -3.987 228 HB3 CYS 33 HB3 CYS 33 -0.592 -3.743 -5.547 229 H ALA 34 H ALA 34 3.635 -3.136 -5.808 230 HA ALA 34 HA ALA 34 3.374 -4.603 -8.314 231 HB1 ALA 34 HB1 ALA 34 5.198 -3.228 -9.299 232 HB2 ALA 34 HB2 ALA 34 5.073 -2.144 -7.913 233 HB3 ALA 34 HB3 ALA 34 3.712 -2.320 -9.018 234 H ASN 35 H ASN 35 5.472 -5.651 -8.898 235 HA ASN 35 HA ASN 35 6.752 -6.633 -6.460 236 HB2 ASN 35 HB2 ASN 35 7.718 -8.395 -8.092 237 HB3 ASN 35 HB3 ASN 35 6.016 -8.487 -7.672 238 HD21 ASN 35 HD21 ASN 35 4.582 -8.583 -9.270 239 HD22 ASN 35 HD22 ASN 35 4.916 -8.282 -10.938 240 H ARG 36 H ARG 36 8.840 -6.431 -5.989 241 HA ARG 36 HA ARG 36 10.428 -4.645 -7.686 242 HB2 ARG 36 HB2 ARG 36 9.955 -4.650 -4.969 243 HB3 ARG 36 HB3 ARG 36 11.553 -5.373 -5.084 244 HG2 ARG 36 HG2 ARG 36 12.382 -3.449 -6.283 245 HG3 ARG 36 HG3 ARG 36 10.767 -2.736 -6.306 246 HD2 ARG 36 HD2 ARG 36 10.800 -2.708 -3.827 247 HD3 ARG 36 HD3 ARG 36 12.462 -3.296 -3.875 248 HE ARG 36 HE ARG 36 12.470 -1.041 -5.426 249 HH11 ARG 36 HH11 ARG 36 11.606 -1.715 -2.089 250 HH12 ARG 36 HH12 ARG 36 12.027 -0.126 -1.540 251 HH21 ARG 36 HH21 ARG 36 12.823 1.425 -3.009 252 HH22 ARG 36 HH22 ARG 36 13.012 1.031 -4.685 Start of MODEL 5 1 H PCA 1 H3 PCA 1 1.164 -13.406 -5.392 2 HA PCA 1 HA PCA 1 0.056 -15.576 -5.356 3 HB2 PCA 1 HB2 PCA 1 0.137 -15.988 -2.533 4 HB3 PCA 1 HB3 PCA 1 0.793 -17.028 -3.817 5 HG2 PCA 1 HG2 PCA 1 2.186 -15.248 -2.047 6 HG3 PCA 1 HG3 PCA 1 2.837 -16.428 -3.199 7 H CYS 2 H CYS 2 0.121 -12.727 -3.446 8 HA CYS 2 HA CYS 2 -2.814 -12.771 -3.212 9 HB2 CYS 2 HB2 CYS 2 -1.168 -11.380 -1.131 10 HB3 CYS 2 HB3 CYS 2 -2.804 -12.015 -1.015 11 H LYS 3 H LYS 3 0.000 -11.128 -4.172 12 HA LYS 3 HA LYS 3 -1.062 -8.463 -4.116 13 HB2 LYS 3 HB2 LYS 3 1.078 -8.308 -5.830 14 HB3 LYS 3 HB3 LYS 3 1.151 -8.060 -4.102 15 HG2 LYS 3 HG2 LYS 3 2.912 -9.525 -4.628 16 HG3 LYS 3 HG3 LYS 3 1.666 -10.530 -3.890 17 HD2 LYS 3 HD2 LYS 3 1.015 -11.424 -5.983 18 HD3 LYS 3 HD3 LYS 3 1.924 -10.200 -6.871 19 HE2 LYS 3 HE2 LYS 3 4.012 -11.150 -6.126 20 HE3 LYS 3 HE3 LYS 3 3.159 -12.305 -5.101 21 HZ1 LYS 3 HZ1 LYS 3 3.019 -12.188 -8.066 22 HZ2 LYS 3 HZ2 LYS 3 2.203 -13.299 -7.086 23 HZ3 LYS 3 HZ3 LYS 3 3.892 -13.323 -7.163 24 HA PRO 4 HA PRO 4 -2.832 -8.672 -8.227 25 HB2 PRO 4 HB2 PRO 4 -3.423 -5.904 -8.289 26 HB3 PRO 4 HB3 PRO 4 -4.467 -7.189 -7.662 27 HG2 PRO 4 HG2 PRO 4 -3.345 -5.160 -6.139 28 HG3 PRO 4 HG3 PRO 4 -3.997 -6.682 -5.510 29 HD2 PRO 4 HD2 PRO 4 -1.150 -5.950 -6.104 30 HD3 PRO 4 HD3 PRO 4 -1.822 -6.854 -4.728 31 H ASN 5 H ASN 5 -0.122 -6.693 -7.506 32 HA ASN 5 HA ASN 5 1.361 -5.428 -8.665 33 HB2 ASN 5 HB2 ASN 5 1.824 -6.880 -11.025 34 HB3 ASN 5 HB3 ASN 5 2.729 -6.964 -9.524 35 HD21 ASN 5 HD21 ASN 5 2.389 -8.676 -8.125 36 HD22 ASN 5 HD22 ASN 5 1.565 -10.114 -8.611 37 H GLY 6 H GLY 6 0.414 -3.586 -9.152 38 HA2 GLY 6 HA2 GLY 6 0.261 -2.091 -11.115 39 HA3 GLY 6 HA3 GLY 6 -0.779 -3.310 -11.841 40 H ALA 7 H ALA 7 -1.231 -2.900 -8.481 41 HA ALA 7 HA ALA 7 -3.800 -1.570 -8.955 42 HB1 ALA 7 HB1 ALA 7 -2.759 -3.019 -6.522 43 HB2 ALA 7 HB2 ALA 7 -3.859 -3.672 -7.739 44 HB3 ALA 7 HB3 ALA 7 -4.380 -2.348 -6.699 45 H LYS 8 H LYS 8 -4.481 -0.167 -6.884 46 HA LYS 8 HA LYS 8 -2.302 1.758 -6.443 47 HB2 LYS 8 HB2 LYS 8 -5.090 2.058 -7.233 48 HB3 LYS 8 HB3 LYS 8 -4.641 3.105 -5.894 49 HG2 LYS 8 HG2 LYS 8 -3.201 4.337 -7.154 50 HG3 LYS 8 HG3 LYS 8 -2.820 2.990 -8.232 51 HD2 LYS 8 HD2 LYS 8 -4.950 3.196 -9.329 52 HD3 LYS 8 HD3 LYS 8 -5.465 4.432 -8.180 53 HE2 LYS 8 HE2 LYS 8 -3.686 5.913 -8.987 54 HE3 LYS 8 HE3 LYS 8 -3.177 4.675 -10.134 55 HZ1 LYS 8 HZ1 LYS 8 -5.339 4.833 -11.205 56 HZ2 LYS 8 HZ2 LYS 8 -4.567 6.338 -11.192 57 HZ3 LYS 8 HZ3 LYS 8 -5.824 6.024 -10.104 58 H CYS 9 H CYS 9 -2.013 2.729 -4.505 59 HA CYS 9 HA CYS 9 -3.365 1.555 -2.145 60 HB2 CYS 9 HB2 CYS 9 -0.491 2.408 -2.569 61 HB3 CYS 9 HB3 CYS 9 -1.173 2.153 -0.970 62 H THR 10 H THR 10 -3.900 2.975 -0.475 63 HA THR 10 HA THR 10 -3.302 5.809 -0.750 64 HB THR 10 HB THR 10 -5.818 6.305 -0.326 65 HG1 THR 10 HG1 THR 10 -5.839 3.639 -1.212 66 HG21 THR 10 HG21 THR 10 -4.603 7.014 -2.322 67 HG22 THR 10 HG22 THR 10 -6.227 6.473 -2.743 68 HG23 THR 10 HG23 THR 10 -4.842 5.424 -3.047 69 H GLU 11 H GLU 11 -4.141 7.077 1.113 70 HA GLU 11 HA GLU 11 -3.213 6.164 3.534 71 HB2 GLU 11 HB2 GLU 11 -3.608 8.529 2.895 72 HB3 GLU 11 HB3 GLU 11 -5.331 8.272 3.115 73 HG2 GLU 11 HG2 GLU 11 -5.073 7.951 5.447 74 HG3 GLU 11 HG3 GLU 11 -3.318 7.880 5.306 75 H ILE 12 H ILE 12 -6.326 5.592 2.174 76 HA ILE 12 HA ILE 12 -7.213 4.332 4.679 77 HB ILE 12 HB ILE 12 -9.497 4.720 3.074 78 HG12 ILE 12 HG12 ILE 12 -9.466 7.317 3.139 79 HG13 ILE 12 HG13 ILE 12 -7.715 7.152 3.147 80 HG21 ILE 12 HG21 ILE 12 -8.560 6.125 5.566 81 HG22 ILE 12 HG22 ILE 12 -9.457 4.608 5.483 82 HG23 ILE 12 HG23 ILE 12 -10.216 6.112 4.961 83 HD11 ILE 12 HD11 ILE 12 -8.555 7.550 0.906 84 HD12 ILE 12 HD12 ILE 12 -9.577 6.118 1.019 85 HD13 ILE 12 HD13 ILE 12 -7.821 5.951 1.024 86 H SER 13 H SER 13 -6.199 3.581 1.550 87 HA SER 13 HA SER 13 -7.532 0.984 1.748 88 HB2 SER 13 HB2 SER 13 -7.369 2.607 -0.796 89 HB3 SER 13 HB3 SER 13 -7.950 0.945 -0.689 90 HG SER 13 HG SER 13 -9.089 3.028 0.844 91 H ILE 14 H ILE 14 -6.411 -0.764 1.153 92 HA ILE 14 HA ILE 14 -3.909 -0.549 -0.276 93 HB ILE 14 HB ILE 14 -2.593 -1.819 1.422 94 HG12 ILE 14 HG12 ILE 14 -3.555 -1.238 3.878 95 HG13 ILE 14 HG13 ILE 14 -5.072 -1.498 3.023 96 HG21 ILE 14 HG21 ILE 14 -2.040 0.099 2.829 97 HG22 ILE 14 HG22 ILE 14 -3.509 0.908 2.281 98 HG23 ILE 14 HG23 ILE 14 -2.223 0.539 1.130 99 HD11 ILE 14 HD11 ILE 14 -2.784 -3.446 3.195 100 HD12 ILE 14 HD12 ILE 14 -4.299 -3.711 2.333 101 HD13 ILE 14 HD13 ILE 14 -4.302 -3.538 4.089 102 HA PRO 15 HA PRO 15 -5.370 -4.592 -1.592 103 HB2 PRO 15 HB2 PRO 15 -3.211 -5.342 -3.064 104 HB3 PRO 15 HB3 PRO 15 -4.329 -4.079 -3.611 105 HG2 PRO 15 HG2 PRO 15 -1.658 -3.804 -2.323 106 HG3 PRO 15 HG3 PRO 15 -2.353 -2.915 -3.695 107 HD2 PRO 15 HD2 PRO 15 -2.274 -1.916 -1.176 108 HD3 PRO 15 HD3 PRO 15 -3.529 -1.491 -2.357 109 HA PRO 16 HA PRO 16 -3.417 -7.623 1.094 110 HB2 PRO 16 HB2 PRO 16 -3.004 -9.761 -0.837 111 HB3 PRO 16 HB3 PRO 16 -4.264 -9.623 0.401 112 HG2 PRO 16 HG2 PRO 16 -4.794 -9.493 -2.245 113 HG3 PRO 16 HG3 PRO 16 -5.750 -8.634 -1.021 114 HD2 PRO 16 HD2 PRO 16 -3.572 -7.584 -2.787 115 HD3 PRO 16 HD3 PRO 16 -5.148 -6.860 -2.394 116 H CYS 17 H CYS 17 -1.725 -8.229 -2.001 117 HA CYS 17 HA CYS 17 0.424 -8.661 -2.527 118 HB2 CYS 17 HB2 CYS 17 1.220 -6.415 -0.703 119 HB3 CYS 17 HB3 CYS 17 1.903 -6.860 -2.262 120 H CYS 18 H CYS 18 1.198 -10.518 -1.937 121 HA CYS 18 HA CYS 18 2.127 -10.922 0.810 122 HB2 CYS 18 HB2 CYS 18 1.347 -12.758 -1.417 123 HB3 CYS 18 HB3 CYS 18 2.440 -13.345 -0.168 124 H SER 19 H SER 19 3.330 -10.220 -2.306 125 HA SER 19 HA SER 19 6.067 -10.679 -1.355 126 HB2 SER 19 HB2 SER 19 5.111 -11.438 -4.120 127 HB3 SER 19 HB3 SER 19 6.774 -11.534 -3.546 128 HG SER 19 HG SER 19 5.703 -13.551 -3.403 129 H ASN 20 H ASN 20 3.845 -8.845 -3.248 130 HA ASN 20 HA ASN 20 5.864 -7.108 -4.385 131 HB2 ASN 20 HB2 ASN 20 2.856 -7.155 -4.508 132 HB3 ASN 20 HB3 ASN 20 3.784 -5.830 -5.181 133 HD21 ASN 20 HD21 ASN 20 4.797 -9.206 -5.235 134 HD22 ASN 20 HD22 ASN 20 4.675 -9.401 -6.947 135 H PHE 21 H PHE 21 4.830 -4.586 -4.205 136 HA PHE 21 HA PHE 21 4.893 -4.023 -1.314 137 HB2 PHE 21 HB2 PHE 21 6.121 -1.949 -1.835 138 HB3 PHE 21 HB3 PHE 21 7.003 -3.377 -2.340 139 HD1 PHE 21 HD1 PHE 21 4.743 -0.712 -3.704 140 HD2 PHE 21 HD2 PHE 21 7.912 -3.456 -4.452 141 HE1 PHE 21 HE1 PHE 21 5.100 0.298 -5.918 142 HE2 PHE 21 HE2 PHE 21 8.264 -2.455 -6.668 143 HZ PHE 21 HZ PHE 21 6.860 -0.572 -7.403 144 H CYS 22 H CYS 22 3.811 -2.148 -0.573 145 HA CYS 22 HA CYS 22 1.716 -1.144 -2.385 146 HB2 CYS 22 HB2 CYS 22 0.687 -2.534 -0.670 147 HB3 CYS 22 HB3 CYS 22 1.545 -1.666 0.597 148 H LEU 23 H LEU 23 2.323 0.802 -2.984 149 HA LEU 23 HA LEU 23 4.081 2.424 -1.412 150 HB2 LEU 23 HB2 LEU 23 2.835 2.620 -4.104 151 HB3 LEU 23 HB3 LEU 23 3.504 4.070 -3.391 152 HG LEU 23 HG LEU 23 5.019 1.508 -3.939 153 HD11 LEU 23 HD11 LEU 23 4.926 4.155 -5.362 154 HD12 LEU 23 HD12 LEU 23 4.507 2.565 -5.997 155 HD13 LEU 23 HD13 LEU 23 6.185 2.949 -5.621 156 HD21 LEU 23 HD21 LEU 23 5.810 4.102 -2.650 157 HD22 LEU 23 HD22 LEU 23 6.995 3.168 -3.561 158 HD23 LEU 23 HD23 LEU 23 6.198 2.452 -2.162 159 H ARG 24 H ARG 24 2.157 2.147 0.229 160 HA ARG 24 HA ARG 24 0.199 4.288 0.099 161 HB2 ARG 24 HB2 ARG 24 -0.029 1.880 1.145 162 HB3 ARG 24 HB3 ARG 24 0.716 2.623 2.546 163 HG2 ARG 24 HG2 ARG 24 -1.728 3.854 1.320 164 HG3 ARG 24 HG3 ARG 24 -1.876 2.455 2.378 165 HD2 ARG 24 HD2 ARG 24 -2.123 4.179 3.879 166 HD3 ARG 24 HD3 ARG 24 -0.392 3.875 3.998 167 HE ARG 24 HE ARG 24 -0.766 5.813 2.035 168 HH11 ARG 24 HH11 ARG 24 -1.240 5.525 5.503 169 HH12 ARG 24 HH12 ARG 24 -1.006 7.217 5.791 170 HH21 ARG 24 HH21 ARG 24 -0.466 8.025 2.435 171 HH22 ARG 24 HH22 ARG 24 -0.568 8.629 4.055 172 H TYR 25 H TYR 25 2.245 5.671 -0.181 173 HA TYR 25 HA TYR 25 3.674 6.369 2.224 174 HB2 TYR 25 HB2 TYR 25 3.914 6.914 -0.642 175 HB3 TYR 25 HB3 TYR 25 4.325 8.292 0.375 176 HD1 TYR 25 HD1 TYR 25 6.281 8.261 1.783 177 HD2 TYR 25 HD2 TYR 25 5.224 4.847 -0.524 178 HE1 TYR 25 HE1 TYR 25 8.506 7.298 2.199 179 HE2 TYR 25 HE2 TYR 25 7.446 3.874 -0.116 180 HH TYR 25 HH TYR 25 9.709 4.634 0.477 181 H ALA 26 H ALA 26 3.826 8.594 3.001 182 HA ALA 26 HA ALA 26 1.211 9.789 3.305 183 HB1 ALA 26 HB1 ALA 26 3.849 10.589 4.510 184 HB2 ALA 26 HB2 ALA 26 2.678 9.486 5.233 185 HB3 ALA 26 HB3 ALA 26 2.258 11.181 4.990 186 H GLY 27 H GLY 27 3.974 10.319 1.354 187 HA2 GLY 27 HA2 GLY 27 3.116 13.071 0.720 188 HA3 GLY 27 HA3 GLY 27 4.729 12.435 0.444 189 H GLN 28 H GLN 28 1.979 10.467 -0.348 190 HA GLN 28 HA GLN 28 2.224 11.154 -3.189 191 HB2 GLN 28 HB2 GLN 28 2.396 8.422 -1.953 192 HB3 GLN 28 HB3 GLN 28 1.878 8.633 -3.620 193 HG2 GLN 28 HG2 GLN 28 4.007 9.785 -4.103 194 HG3 GLN 28 HG3 GLN 28 4.525 9.468 -2.447 195 HE21 GLN 28 HE21 GLN 28 5.106 7.397 -1.851 196 HE22 GLN 28 HE22 GLN 28 5.384 6.139 -3.001 197 H LYS 29 H LYS 29 0.341 9.464 -0.750 198 HA LYS 29 HA LYS 29 -1.875 9.146 -0.384 199 HB2 LYS 29 HB2 LYS 29 -2.077 11.581 -2.158 200 HB3 LYS 29 HB3 LYS 29 -3.487 10.827 -1.426 201 HG2 LYS 29 HG2 LYS 29 -2.553 11.230 0.796 202 HG3 LYS 29 HG3 LYS 29 -1.135 11.983 0.062 203 HD2 LYS 29 HD2 LYS 29 -2.568 13.700 -0.936 204 HD3 LYS 29 HD3 LYS 29 -3.984 12.945 -0.202 205 HE2 LYS 29 HE2 LYS 29 -3.049 13.362 2.021 206 HE3 LYS 29 HE3 LYS 29 -1.634 14.115 1.286 207 HZ1 LYS 29 HZ1 LYS 29 -4.431 15.088 1.047 208 HZ2 LYS 29 HZ2 LYS 29 -3.074 15.810 0.341 209 HZ3 LYS 29 HZ3 LYS 29 -3.227 15.768 2.024 210 H SER 30 H SER 30 -0.446 8.155 -3.008 211 HA SER 30 HA SER 30 -2.550 6.479 -3.902 212 HB2 SER 30 HB2 SER 30 -2.575 7.250 -6.300 213 HB3 SER 30 HB3 SER 30 -3.319 8.391 -5.182 214 HG SER 30 HG SER 30 -2.005 9.682 -6.274 215 H GLY 31 H GLY 31 -1.046 4.910 -3.387 216 HA2 GLY 31 HA2 GLY 31 1.480 4.855 -4.866 217 HA3 GLY 31 HA3 GLY 31 1.049 3.829 -3.508 218 H THR 32 H THR 32 1.911 2.073 -4.876 219 HA THR 32 HA THR 32 -0.226 0.835 -6.352 220 HB THR 32 HB THR 32 0.673 2.128 -8.180 221 HG1 THR 32 HG1 THR 32 1.264 -0.634 -8.186 222 HG21 THR 32 HG21 THR 32 3.070 1.670 -8.949 223 HG22 THR 32 HG22 THR 32 3.352 1.041 -7.326 224 HG23 THR 32 HG23 THR 32 2.868 2.723 -7.550 225 H CYS 33 H CYS 33 -0.249 -1.251 -5.947 226 HA CYS 33 HA CYS 33 1.981 -2.547 -4.681 227 HB2 CYS 33 HB2 CYS 33 -0.316 -3.153 -4.032 228 HB3 CYS 33 HB3 CYS 33 -0.613 -3.788 -5.645 229 H ALA 34 H ALA 34 3.638 -3.153 -5.729 230 HA ALA 34 HA ALA 34 3.488 -4.517 -8.301 231 HB1 ALA 34 HB1 ALA 34 5.120 -2.031 -7.803 232 HB2 ALA 34 HB2 ALA 34 3.744 -2.182 -8.896 233 HB3 ALA 34 HB3 ALA 34 5.242 -3.048 -9.237 234 H ASN 35 H ASN 35 5.733 -5.377 -8.910 235 HA ASN 35 HA ASN 35 6.846 -6.712 -6.610 236 HB2 ASN 35 HB2 ASN 35 7.348 -6.869 -9.573 237 HB3 ASN 35 HB3 ASN 35 8.422 -7.675 -8.436 238 HD21 ASN 35 HD21 ASN 35 5.271 -7.633 -9.869 239 HD22 ASN 35 HD22 ASN 35 4.755 -9.171 -9.276 240 H ARG 36 H ARG 36 8.905 -6.605 -5.800 241 HA ARG 36 HA ARG 36 10.333 -4.103 -6.342 242 HB2 ARG 36 HB2 ARG 36 9.553 -5.060 -3.981 243 HB3 ARG 36 HB3 ARG 36 11.093 -5.901 -4.087 244 HG2 ARG 36 HG2 ARG 36 12.249 -3.767 -4.348 245 HG3 ARG 36 HG3 ARG 36 10.706 -2.917 -4.256 246 HD2 ARG 36 HD2 ARG 36 11.638 -2.764 -2.099 247 HD3 ARG 36 HD3 ARG 36 10.399 -4.012 -1.989 248 HE ARG 36 HE ARG 36 12.823 -5.267 -2.564 249 HH11 ARG 36 HH11 ARG 36 11.403 -3.459 0.091 250 HH12 ARG 36 HH12 ARG 36 12.354 -4.259 1.296 251 HH21 ARG 36 HH21 ARG 36 13.854 -5.867 0.696 252 HH22 ARG 36 HH22 ARG 36 14.057 -6.302 -0.968 Start of MODEL 6 1 H PCA 1 H3 PCA 1 1.029 -13.380 -5.122 2 HA PCA 1 HA PCA 1 -0.112 -15.530 -5.017 3 HB2 PCA 1 HB2 PCA 1 -0.016 -15.867 -2.185 4 HB3 PCA 1 HB3 PCA 1 0.615 -16.951 -3.445 5 HG2 PCA 1 HG2 PCA 1 2.046 -15.145 -1.734 6 HG3 PCA 1 HG3 PCA 1 2.671 -16.366 -2.857 7 H CYS 2 H CYS 2 0.007 -12.621 -3.210 8 HA CYS 2 HA CYS 2 -2.925 -12.626 -2.934 9 HB2 CYS 2 HB2 CYS 2 -1.226 -11.185 -0.927 10 HB3 CYS 2 HB3 CYS 2 -2.875 -11.780 -0.768 11 H LYS 3 H LYS 3 -0.096 -11.032 -3.954 12 HA LYS 3 HA LYS 3 -1.141 -8.362 -4.016 13 HB2 LYS 3 HB2 LYS 3 0.998 -8.299 -5.741 14 HB3 LYS 3 HB3 LYS 3 1.084 -7.985 -4.023 15 HG2 LYS 3 HG2 LYS 3 2.818 -9.497 -4.481 16 HG3 LYS 3 HG3 LYS 3 1.552 -10.466 -3.729 17 HD2 LYS 3 HD2 LYS 3 0.904 -11.399 -5.808 18 HD3 LYS 3 HD3 LYS 3 1.850 -10.219 -6.715 19 HE2 LYS 3 HE2 LYS 3 3.910 -11.187 -5.864 20 HE3 LYS 3 HE3 LYS 3 2.991 -12.330 -4.887 21 HZ1 LYS 3 HZ1 LYS 3 2.982 -12.191 -7.855 22 HZ2 LYS 3 HZ2 LYS 3 2.099 -13.289 -6.920 23 HZ3 LYS 3 HZ3 LYS 3 3.789 -13.350 -6.923 24 HA PRO 4 HA PRO 4 -2.969 -8.808 -8.096 25 HB2 PRO 4 HB2 PRO 4 -3.608 -6.058 -8.306 26 HB3 PRO 4 HB3 PRO 4 -4.625 -7.322 -7.595 27 HG2 PRO 4 HG2 PRO 4 -3.517 -5.189 -6.206 28 HG3 PRO 4 HG3 PRO 4 -4.150 -6.677 -5.483 29 HD2 PRO 4 HD2 PRO 4 -1.314 -5.947 -6.125 30 HD3 PRO 4 HD3 PRO 4 -1.972 -6.789 -4.704 31 H ASN 5 H ASN 5 -0.249 -6.836 -7.501 32 HA ASN 5 HA ASN 5 1.241 -5.649 -8.710 33 HB2 ASN 5 HB2 ASN 5 1.574 -7.151 -11.073 34 HB3 ASN 5 HB3 ASN 5 2.550 -7.205 -9.615 35 HD21 ASN 5 HD21 ASN 5 2.230 -8.860 -8.131 36 HD22 ASN 5 HD22 ASN 5 1.371 -10.303 -8.538 37 H GLY 6 H GLY 6 0.420 -3.768 -9.219 38 HA2 GLY 6 HA2 GLY 6 0.269 -2.306 -11.203 39 HA3 GLY 6 HA3 GLY 6 -0.866 -3.475 -11.862 40 H ALA 7 H ALA 7 -1.222 -3.023 -8.508 41 HA ALA 7 HA ALA 7 -3.648 -1.430 -8.950 42 HB1 ALA 7 HB1 ALA 7 -4.440 -2.309 -6.850 43 HB2 ALA 7 HB2 ALA 7 -2.871 -3.046 -6.527 44 HB3 ALA 7 HB3 ALA 7 -3.869 -3.640 -7.856 45 H LYS 8 H LYS 8 -4.253 0.085 -7.139 46 HA LYS 8 HA LYS 8 -1.939 1.741 -6.479 47 HB2 LYS 8 HB2 LYS 8 -4.822 2.229 -6.939 48 HB3 LYS 8 HB3 LYS 8 -4.038 3.258 -5.747 49 HG2 LYS 8 HG2 LYS 8 -2.558 4.150 -7.314 50 HG3 LYS 8 HG3 LYS 8 -2.867 2.854 -8.473 51 HD2 LYS 8 HD2 LYS 8 -5.125 3.680 -8.827 52 HD3 LYS 8 HD3 LYS 8 -4.874 4.938 -7.615 53 HE2 LYS 8 HE2 LYS 8 -3.094 5.903 -8.994 54 HE3 LYS 8 HE3 LYS 8 -3.349 4.645 -10.203 55 HZ1 LYS 8 HZ1 LYS 8 -4.463 6.695 -10.815 56 HZ2 LYS 8 HZ2 LYS 8 -5.349 6.680 -9.375 57 HZ3 LYS 8 HZ3 LYS 8 -5.597 5.472 -10.532 58 H CYS 9 H CYS 9 -1.728 2.739 -4.441 59 HA CYS 9 HA CYS 9 -2.968 1.339 -2.162 60 HB2 CYS 9 HB2 CYS 9 -0.191 1.391 -2.965 61 HB3 CYS 9 HB3 CYS 9 -0.370 2.174 -1.400 62 H THR 10 H THR 10 -4.425 3.073 -2.063 63 HA THR 10 HA THR 10 -3.693 5.803 -1.884 64 HB THR 10 HB THR 10 -6.205 4.866 -0.572 65 HG1 THR 10 HG1 THR 10 -5.454 3.969 -2.983 66 HG21 THR 10 HG21 THR 10 -7.154 6.767 -1.802 67 HG22 THR 10 HG22 THR 10 -5.596 7.039 -2.583 68 HG23 THR 10 HG23 THR 10 -5.760 7.259 -0.841 69 H GLU 11 H GLU 11 -4.113 7.194 0.019 70 HA GLU 11 HA GLU 11 -2.497 6.541 2.201 71 HB2 GLU 11 HB2 GLU 11 -3.072 8.839 1.400 72 HB3 GLU 11 HB3 GLU 11 -4.665 8.644 2.112 73 HG2 GLU 11 HG2 GLU 11 -3.769 8.567 4.305 74 HG3 GLU 11 HG3 GLU 11 -2.120 8.455 3.692 75 H ILE 12 H ILE 12 -5.859 5.964 1.692 76 HA ILE 12 HA ILE 12 -6.149 4.926 4.417 77 HB ILE 12 HB ILE 12 -8.519 5.615 2.732 78 HG12 ILE 12 HG12 ILE 12 -7.193 7.680 2.617 79 HG13 ILE 12 HG13 ILE 12 -8.612 7.914 3.621 80 HG21 ILE 12 HG21 ILE 12 -8.903 4.415 4.767 81 HG22 ILE 12 HG22 ILE 12 -9.558 6.048 4.909 82 HG23 ILE 12 HG23 ILE 12 -8.032 5.637 5.694 83 HD11 ILE 12 HD11 ILE 12 -6.628 9.036 4.521 84 HD12 ILE 12 HD12 ILE 12 -5.805 7.480 4.644 85 HD13 ILE 12 HD13 ILE 12 -7.235 7.801 5.625 86 H SER 13 H SER 13 -5.806 3.935 1.206 87 HA SER 13 HA SER 13 -7.144 1.403 1.819 88 HB2 SER 13 HB2 SER 13 -7.274 2.813 -0.853 89 HB3 SER 13 HB3 SER 13 -7.925 1.210 -0.510 90 HG SER 13 HG SER 13 -8.880 2.875 1.314 91 H ILE 14 H ILE 14 -6.162 -0.433 1.199 92 HA ILE 14 HA ILE 14 -3.840 -0.340 -0.528 93 HB ILE 14 HB ILE 14 -2.366 -1.561 1.100 94 HG12 ILE 14 HG12 ILE 14 -3.027 -0.776 3.592 95 HG13 ILE 14 HG13 ILE 14 -4.643 -1.016 2.935 96 HG21 ILE 14 HG21 ILE 14 -3.125 1.261 1.799 97 HG22 ILE 14 HG22 ILE 14 -1.933 0.742 0.607 98 HG23 ILE 14 HG23 ILE 14 -1.649 0.452 2.325 99 HD11 ILE 14 HD11 ILE 14 -3.844 -3.014 4.057 100 HD12 ILE 14 HD12 ILE 14 -2.438 -3.064 2.992 101 HD13 ILE 14 HD13 ILE 14 -4.055 -3.309 2.330 102 HA PRO 15 HA PRO 15 -5.493 -4.391 -1.585 103 HB2 PRO 15 HB2 PRO 15 -3.403 -5.279 -3.108 104 HB3 PRO 15 HB3 PRO 15 -4.539 -4.044 -3.681 105 HG2 PRO 15 HG2 PRO 15 -1.827 -3.700 -2.489 106 HG3 PRO 15 HG3 PRO 15 -2.534 -2.933 -3.928 107 HD2 PRO 15 HD2 PRO 15 -2.410 -1.662 -1.580 108 HD3 PRO 15 HD3 PRO 15 -3.778 -1.442 -2.692 109 HA PRO 16 HA PRO 16 -3.535 -7.385 1.138 110 HB2 PRO 16 HB2 PRO 16 -3.082 -9.549 -0.767 111 HB3 PRO 16 HB3 PRO 16 -4.320 -9.427 0.494 112 HG2 PRO 16 HG2 PRO 16 -4.925 -9.348 -2.126 113 HG3 PRO 16 HG3 PRO 16 -5.847 -8.449 -0.903 114 HD2 PRO 16 HD2 PRO 16 -3.697 -7.464 -2.740 115 HD3 PRO 16 HD3 PRO 16 -5.271 -6.728 -2.358 116 H CYS 17 H CYS 17 -1.792 -8.046 -1.923 117 HA CYS 17 HA CYS 17 0.372 -8.436 -2.418 118 HB2 CYS 17 HB2 CYS 17 1.138 -6.223 -0.541 119 HB3 CYS 17 HB3 CYS 17 1.844 -6.642 -2.097 120 H CYS 18 H CYS 18 1.179 -10.286 -1.841 121 HA CYS 18 HA CYS 18 2.044 -10.694 0.928 122 HB2 CYS 18 HB2 CYS 18 1.189 -12.520 -1.263 123 HB3 CYS 18 HB3 CYS 18 2.345 -13.132 -0.086 124 H SER 19 H SER 19 3.290 -10.060 -2.196 125 HA SER 19 HA SER 19 6.005 -10.482 -1.181 126 HB2 SER 19 HB2 SER 19 5.137 -11.454 -3.908 127 HB3 SER 19 HB3 SER 19 6.770 -11.533 -3.251 128 HG SER 19 HG SER 19 4.590 -13.138 -2.758 129 H ASN 20 H ASN 20 3.824 -8.753 -3.199 130 HA ASN 20 HA ASN 20 5.823 -7.192 -4.564 131 HB2 ASN 20 HB2 ASN 20 2.823 -7.092 -4.406 132 HB3 ASN 20 HB3 ASN 20 3.727 -5.821 -5.206 133 HD21 ASN 20 HD21 ASN 20 4.762 -9.171 -5.267 134 HD22 ASN 20 HD22 ASN 20 4.427 -9.438 -6.941 135 H PHE 21 H PHE 21 4.877 -4.582 -4.433 136 HA PHE 21 HA PHE 21 5.337 -3.893 -1.609 137 HB2 PHE 21 HB2 PHE 21 6.539 -1.878 -2.382 138 HB3 PHE 21 HB3 PHE 21 7.321 -3.364 -2.881 139 HD1 PHE 21 HD1 PHE 21 7.855 -3.727 -5.105 140 HD2 PHE 21 HD2 PHE 21 5.160 -0.592 -4.106 141 HE1 PHE 21 HE1 PHE 21 8.034 -2.857 -7.396 142 HE2 PHE 21 HE2 PHE 21 5.330 0.278 -6.403 143 HZ PHE 21 HZ PHE 21 6.766 -0.852 -8.049 144 H CYS 22 H CYS 22 4.465 -1.903 -0.846 145 HA CYS 22 HA CYS 22 2.115 -0.968 -2.357 146 HB2 CYS 22 HB2 CYS 22 1.304 -2.190 -0.456 147 HB3 CYS 22 HB3 CYS 22 2.454 -1.404 0.619 148 H LEU 23 H LEU 23 2.391 1.034 -3.048 149 HA LEU 23 HA LEU 23 4.416 2.728 -1.860 150 HB2 LEU 23 HB2 LEU 23 2.785 2.841 -4.361 151 HB3 LEU 23 HB3 LEU 23 3.637 4.266 -3.809 152 HG LEU 23 HG LEU 23 4.844 1.612 -4.592 153 HD11 LEU 23 HD11 LEU 23 5.536 2.622 -6.530 154 HD12 LEU 23 HD12 LEU 23 5.507 4.238 -5.829 155 HD13 LEU 23 HD13 LEU 23 3.997 3.444 -6.269 156 HD21 LEU 23 HD21 LEU 23 6.033 3.978 -3.194 157 HD22 LEU 23 HD22 LEU 23 7.011 3.093 -4.362 158 HD23 LEU 23 HD23 LEU 23 6.349 2.258 -2.958 159 H ARG 24 H ARG 24 2.384 2.297 -0.147 160 HA ARG 24 HA ARG 24 0.582 4.564 -0.070 161 HB2 ARG 24 HB2 ARG 24 0.169 2.154 0.818 162 HB3 ARG 24 HB3 ARG 24 1.107 2.656 2.208 163 HG2 ARG 24 HG2 ARG 24 -1.288 4.247 1.352 164 HG3 ARG 24 HG3 ARG 24 -1.486 2.767 2.288 165 HD2 ARG 24 HD2 ARG 24 0.261 3.833 3.888 166 HD3 ARG 24 HD3 ARG 24 -0.165 5.340 3.080 167 HE ARG 24 HE ARG 24 -2.556 4.617 3.755 168 HH11 ARG 24 HH11 ARG 24 0.327 4.119 5.699 169 HH12 ARG 24 HH12 ARG 24 -0.537 4.165 7.200 170 HH21 ARG 24 HH21 ARG 24 -3.668 4.665 5.736 171 HH22 ARG 24 HH22 ARG 24 -2.795 4.473 7.219 172 H TYR 25 H TYR 25 2.335 6.112 -0.235 173 HA TYR 25 HA TYR 25 4.314 6.453 1.764 174 HB2 TYR 25 HB2 TYR 25 3.889 7.485 -0.735 175 HB3 TYR 25 HB3 TYR 25 3.525 8.869 0.291 176 HD1 TYR 25 HD1 TYR 25 5.253 9.915 1.638 177 HD2 TYR 25 HD2 TYR 25 6.141 6.566 -0.832 178 HE1 TYR 25 HE1 TYR 25 7.654 10.378 1.883 179 HE2 TYR 25 HE2 TYR 25 8.546 7.020 -0.592 180 HH TYR 25 HH TYR 25 9.789 9.174 1.716 181 H ALA 26 H ALA 26 4.500 8.619 2.991 182 HA ALA 26 HA ALA 26 2.235 8.849 4.749 183 HB1 ALA 26 HB1 ALA 26 4.522 8.848 5.604 184 HB2 ALA 26 HB2 ALA 26 3.646 10.306 6.069 185 HB3 ALA 26 HB3 ALA 26 4.830 10.366 4.762 186 H GLY 27 H GLY 27 3.432 10.605 2.039 187 HA2 GLY 27 HA2 GLY 27 1.429 12.724 2.527 188 HA3 GLY 27 HA3 GLY 27 3.003 13.071 1.830 189 H GLN 28 H GLN 28 1.175 10.203 0.993 190 HA GLN 28 HA GLN 28 0.334 11.395 -1.554 191 HB2 GLN 28 HB2 GLN 28 1.937 8.849 -1.258 192 HB3 GLN 28 HB3 GLN 28 1.074 9.285 -2.722 193 HG2 GLN 28 HG2 GLN 28 2.440 11.299 -2.934 194 HG3 GLN 28 HG3 GLN 28 3.308 10.863 -1.463 195 HE21 GLN 28 HE21 GLN 28 2.790 10.125 -4.818 196 HE22 GLN 28 HE22 GLN 28 4.156 9.086 -5.012 197 H LYS 29 H LYS 29 -1.389 10.310 -2.597 198 HA LYS 29 HA LYS 29 -2.815 8.333 -0.954 199 HB2 LYS 29 HB2 LYS 29 -4.968 9.448 -1.630 200 HB3 LYS 29 HB3 LYS 29 -3.966 10.385 -0.537 201 HG2 LYS 29 HG2 LYS 29 -3.208 11.766 -2.415 202 HG3 LYS 29 HG3 LYS 29 -4.211 10.817 -3.514 203 HD2 LYS 29 HD2 LYS 29 -6.211 11.507 -2.278 204 HD3 LYS 29 HD3 LYS 29 -5.206 12.456 -1.182 205 HE2 LYS 29 HE2 LYS 29 -4.469 13.840 -3.061 206 HE3 LYS 29 HE3 LYS 29 -5.470 12.888 -4.156 207 HZ1 LYS 29 HZ1 LYS 29 -6.465 14.524 -1.885 208 HZ2 LYS 29 HZ2 LYS 29 -7.427 13.610 -2.935 209 HZ3 LYS 29 HZ3 LYS 29 -6.565 14.941 -3.521 210 H SER 30 H SER 30 -1.113 7.701 -3.086 211 HA SER 30 HA SER 30 -2.827 6.124 -4.726 212 HB2 SER 30 HB2 SER 30 -2.017 7.041 -6.929 213 HB3 SER 30 HB3 SER 30 -3.083 8.139 -6.054 214 HG SER 30 HG SER 30 -0.267 8.266 -6.318 215 H GLY 31 H GLY 31 -1.558 4.551 -3.683 216 HA2 GLY 31 HA2 GLY 31 1.299 4.495 -4.179 217 HA3 GLY 31 HA3 GLY 31 0.388 3.348 -3.220 218 H THR 32 H THR 32 1.782 1.744 -4.380 219 HA THR 32 HA THR 32 0.410 0.778 -6.743 220 HB THR 32 HB THR 32 3.383 1.338 -6.876 221 HG1 THR 32 HG1 THR 32 2.412 3.295 -7.106 222 HG21 THR 32 HG21 THR 32 1.475 0.405 -9.025 223 HG22 THR 32 HG22 THR 32 2.675 -0.596 -8.210 224 HG23 THR 32 HG23 THR 32 3.195 0.741 -9.234 225 H CYS 33 H CYS 33 0.021 -1.260 -6.186 226 HA CYS 33 HA CYS 33 2.029 -2.800 -4.741 227 HB2 CYS 33 HB2 CYS 33 -0.357 -3.070 -4.079 228 HB3 CYS 33 HB3 CYS 33 -0.699 -3.753 -5.666 229 H ALA 34 H ALA 34 3.614 -3.251 -5.978 230 HA ALA 34 HA ALA 34 3.278 -4.747 -8.461 231 HB1 ALA 34 HB1 ALA 34 5.070 -3.326 -9.496 232 HB2 ALA 34 HB2 ALA 34 4.888 -2.222 -8.132 233 HB3 ALA 34 HB3 ALA 34 3.537 -2.497 -9.229 234 H ASN 35 H ASN 35 5.471 -5.667 -9.176 235 HA ASN 35 HA ASN 35 6.669 -6.952 -6.893 236 HB2 ASN 35 HB2 ASN 35 7.026 -7.224 -9.870 237 HB3 ASN 35 HB3 ASN 35 8.118 -8.031 -8.750 238 HD21 ASN 35 HD21 ASN 35 4.935 -7.943 -10.086 239 HD22 ASN 35 HD22 ASN 35 4.378 -9.427 -9.400 240 H ARG 36 H ARG 36 8.825 -6.982 -6.304 241 HA ARG 36 HA ARG 36 10.199 -4.453 -6.685 242 HB2 ARG 36 HB2 ARG 36 11.709 -5.306 -4.861 243 HB3 ARG 36 HB3 ARG 36 10.024 -5.136 -4.407 244 HG2 ARG 36 HG2 ARG 36 9.722 -7.564 -4.661 245 HG3 ARG 36 HG3 ARG 36 11.428 -7.720 -5.084 246 HD2 ARG 36 HD2 ARG 36 10.488 -6.504 -2.496 247 HD3 ARG 36 HD3 ARG 36 10.806 -8.228 -2.679 248 HE ARG 36 HE ARG 36 13.061 -6.855 -3.574 249 HH11 ARG 36 HH11 ARG 36 11.362 -7.337 -0.537 250 HH12 ARG 36 HH12 ARG 36 12.789 -7.142 0.423 251 HH21 ARG 36 HH21 ARG 36 14.799 -6.727 -0.571 252 HH22 ARG 36 HH22 ARG 36 14.916 -6.603 -2.295 Start of MODEL 7 1 H PCA 1 H3 PCA 1 1.468 -13.382 -4.472 2 HA PCA 1 HA PCA 1 0.338 -15.483 -5.035 3 HB2 PCA 1 HB2 PCA 1 -0.321 -16.214 -2.345 4 HB3 PCA 1 HB3 PCA 1 0.567 -17.156 -3.564 5 HG2 PCA 1 HG2 PCA 1 1.588 -15.708 -1.304 6 HG3 PCA 1 HG3 PCA 1 2.434 -16.798 -2.418 7 H CYS 2 H CYS 2 -0.011 -12.747 -3.061 8 HA CYS 2 HA CYS 2 -2.929 -12.801 -3.422 9 HB2 CYS 2 HB2 CYS 2 -3.276 -11.794 -1.251 10 HB3 CYS 2 HB3 CYS 2 -2.352 -13.277 -1.064 11 H LYS 3 H LYS 3 -0.099 -11.199 -4.145 12 HA LYS 3 HA LYS 3 -1.067 -8.495 -4.070 13 HB2 LYS 3 HB2 LYS 3 1.086 -8.455 -5.825 14 HB3 LYS 3 HB3 LYS 3 1.147 -8.100 -4.116 15 HG2 LYS 3 HG2 LYS 3 2.878 -9.629 -4.534 16 HG3 LYS 3 HG3 LYS 3 1.605 -10.556 -3.742 17 HD2 LYS 3 HD2 LYS 3 0.886 -11.465 -5.862 18 HD3 LYS 3 HD3 LYS 3 2.030 -10.440 -6.729 19 HE2 LYS 3 HE2 LYS 3 2.969 -12.393 -4.657 20 HE3 LYS 3 HE3 LYS 3 2.641 -12.916 -6.307 21 HZ1 LYS 3 HZ1 LYS 3 4.490 -10.700 -5.625 22 HZ2 LYS 3 HZ2 LYS 3 4.286 -11.437 -7.133 23 HZ3 LYS 3 HZ3 LYS 3 4.990 -12.300 -5.859 24 HA PRO 4 HA PRO 4 -2.895 -8.669 -8.161 25 HB2 PRO 4 HB2 PRO 4 -3.430 -5.889 -8.233 26 HB3 PRO 4 HB3 PRO 4 -4.498 -7.152 -7.600 27 HG2 PRO 4 HG2 PRO 4 -3.336 -5.143 -6.083 28 HG3 PRO 4 HG3 PRO 4 -4.009 -6.655 -5.450 29 HD2 PRO 4 HD2 PRO 4 -1.154 -5.966 -6.052 30 HD3 PRO 4 HD3 PRO 4 -1.836 -6.860 -4.676 31 H ASN 5 H ASN 5 -0.147 -6.725 -7.482 32 HA ASN 5 HA ASN 5 1.346 -5.503 -8.670 33 HB2 ASN 5 HB2 ASN 5 1.752 -6.996 -11.018 34 HB3 ASN 5 HB3 ASN 5 2.681 -7.066 -9.532 35 HD21 ASN 5 HD21 ASN 5 2.313 -8.738 -8.078 36 HD22 ASN 5 HD22 ASN 5 1.469 -10.176 -8.528 37 H GLY 6 H GLY 6 0.432 -3.648 -9.169 38 HA2 GLY 6 HA2 GLY 6 0.287 -2.158 -11.126 39 HA3 GLY 6 HA3 GLY 6 -0.754 -3.370 -11.861 40 H ALA 7 H ALA 7 -1.233 -2.947 -8.505 41 HA ALA 7 HA ALA 7 -3.797 -1.618 -8.998 42 HB1 ALA 7 HB1 ALA 7 -4.355 -2.336 -6.707 43 HB2 ALA 7 HB2 ALA 7 -2.741 -3.029 -6.550 44 HB3 ALA 7 HB3 ALA 7 -3.871 -3.684 -7.737 45 H LYS 8 H LYS 8 -4.479 -0.155 -6.978 46 HA LYS 8 HA LYS 8 -2.263 1.724 -6.505 47 HB2 LYS 8 HB2 LYS 8 -4.987 2.110 -7.478 48 HB3 LYS 8 HB3 LYS 8 -4.557 3.197 -6.163 49 HG2 LYS 8 HG2 LYS 8 -3.027 4.319 -7.405 50 HG3 LYS 8 HG3 LYS 8 -2.597 2.897 -8.360 51 HD2 LYS 8 HD2 LYS 8 -4.629 3.071 -9.634 52 HD3 LYS 8 HD3 LYS 8 -5.202 4.389 -8.611 53 HE2 LYS 8 HE2 LYS 8 -3.331 5.781 -9.366 54 HE3 LYS 8 HE3 LYS 8 -2.765 4.462 -10.389 55 HZ1 LYS 8 HZ1 LYS 8 -4.028 6.079 -11.656 56 HZ2 LYS 8 HZ2 LYS 8 -5.372 5.860 -10.653 57 HZ3 LYS 8 HZ3 LYS 8 -4.834 4.591 -11.633 58 H CYS 9 H CYS 9 -1.991 2.674 -4.588 59 HA CYS 9 HA CYS 9 -3.505 1.619 -2.270 60 HB2 CYS 9 HB2 CYS 9 -0.657 2.606 -2.548 61 HB3 CYS 9 HB3 CYS 9 -1.418 2.308 -0.997 62 H THR 10 H THR 10 -3.981 3.106 -0.568 63 HA THR 10 HA THR 10 -3.578 5.950 -1.042 64 HB THR 10 HB THR 10 -6.079 6.342 -0.509 65 HG1 THR 10 HG1 THR 10 -6.005 3.631 -0.819 66 HG21 THR 10 HG21 THR 10 -5.256 5.270 -3.211 67 HG22 THR 10 HG22 THR 10 -5.049 6.927 -2.644 68 HG23 THR 10 HG23 THR 10 -6.670 6.276 -2.890 69 H GLU 11 H GLU 11 -4.381 7.274 0.827 70 HA GLU 11 HA GLU 11 -3.350 6.282 3.243 71 HB2 GLU 11 HB2 GLU 11 -4.287 8.377 4.262 72 HB3 GLU 11 HB3 GLU 11 -3.242 8.622 2.874 73 HG2 GLU 11 HG2 GLU 11 -5.254 8.932 1.462 74 HG3 GLU 11 HG3 GLU 11 -6.253 8.780 2.907 75 H ILE 12 H ILE 12 -6.231 5.438 1.896 76 HA ILE 12 HA ILE 12 -7.372 4.712 4.497 77 HB ILE 12 HB ILE 12 -9.538 4.782 2.785 78 HG12 ILE 12 HG12 ILE 12 -9.502 7.287 2.130 79 HG13 ILE 12 HG13 ILE 12 -7.754 7.147 2.248 80 HG21 ILE 12 HG21 ILE 12 -8.661 6.803 4.833 81 HG22 ILE 12 HG22 ILE 12 -9.573 5.324 5.135 82 HG23 ILE 12 HG23 ILE 12 -10.301 6.635 4.207 83 HD11 ILE 12 HD11 ILE 12 -8.381 6.883 -0.034 84 HD12 ILE 12 HD12 ILE 12 -9.577 5.655 0.380 85 HD13 ILE 12 HD13 ILE 12 -7.858 5.311 0.571 86 H SER 13 H SER 13 -6.394 3.673 1.360 87 HA SER 13 HA SER 13 -7.473 1.017 1.947 88 HB2 SER 13 HB2 SER 13 -8.939 2.176 0.264 89 HB3 SER 13 HB3 SER 13 -7.555 2.212 -0.827 90 HG SER 13 HG SER 13 -7.513 -0.112 -0.627 91 H ILE 14 H ILE 14 -6.379 -0.733 1.167 92 HA ILE 14 HA ILE 14 -3.914 -0.438 -0.304 93 HB ILE 14 HB ILE 14 -2.535 -1.677 1.390 94 HG12 ILE 14 HG12 ILE 14 -3.460 -1.049 3.850 95 HG13 ILE 14 HG13 ILE 14 -4.990 -1.346 3.029 96 HG21 ILE 14 HG21 ILE 14 -2.207 0.680 1.037 97 HG22 ILE 14 HG22 ILE 14 -1.982 0.281 2.741 98 HG23 ILE 14 HG23 ILE 14 -3.473 1.057 2.206 99 HD11 ILE 14 HD11 ILE 14 -2.678 -3.266 3.203 100 HD12 ILE 14 HD12 ILE 14 -4.207 -3.565 2.377 101 HD13 ILE 14 HD13 ILE 14 -4.178 -3.353 4.127 102 HA PRO 15 HA PRO 15 -5.278 -4.544 -1.538 103 HB2 PRO 15 HB2 PRO 15 -3.126 -5.282 -3.018 104 HB3 PRO 15 HB3 PRO 15 -4.260 -4.035 -3.571 105 HG2 PRO 15 HG2 PRO 15 -1.585 -3.721 -2.300 106 HG3 PRO 15 HG3 PRO 15 -2.291 -2.860 -3.684 107 HD2 PRO 15 HD2 PRO 15 -2.218 -1.818 -1.178 108 HD3 PRO 15 HD3 PRO 15 -3.480 -1.424 -2.361 109 HA PRO 16 HA PRO 16 -3.257 -7.496 1.183 110 HB2 PRO 16 HB2 PRO 16 -2.847 -9.656 -0.722 111 HB3 PRO 16 HB3 PRO 16 -4.082 -9.521 0.541 112 HG2 PRO 16 HG2 PRO 16 -4.673 -9.440 -2.094 113 HG3 PRO 16 HG3 PRO 16 -5.617 -8.580 -0.861 114 HD2 PRO 16 HD2 PRO 16 -3.507 -7.517 -2.698 115 HD3 PRO 16 HD3 PRO 16 -5.080 -6.813 -2.265 116 H CYS 17 H CYS 17 -1.610 -8.092 -1.941 117 HA CYS 17 HA CYS 17 0.533 -8.489 -2.507 118 HB2 CYS 17 HB2 CYS 17 1.327 -6.275 -0.638 119 HB3 CYS 17 HB3 CYS 17 2.023 -6.694 -2.199 120 H CYS 18 H CYS 18 1.280 -10.373 -1.948 121 HA CYS 18 HA CYS 18 2.210 -10.859 0.777 122 HB2 CYS 18 HB2 CYS 18 1.666 -12.681 -1.561 123 HB3 CYS 18 HB3 CYS 18 2.457 -13.242 -0.093 124 H SER 19 H SER 19 3.392 -10.193 -2.373 125 HA SER 19 HA SER 19 6.150 -10.542 -1.419 126 HB2 SER 19 HB2 SER 19 5.177 -11.385 -4.158 127 HB3 SER 19 HB3 SER 19 6.854 -11.408 -3.615 128 HG SER 19 HG SER 19 4.861 -12.787 -2.178 129 H ASN 20 H ASN 20 3.825 -8.736 -3.162 130 HA ASN 20 HA ASN 20 5.754 -6.974 -4.428 131 HB2 ASN 20 HB2 ASN 20 2.744 -7.065 -4.392 132 HB3 ASN 20 HB3 ASN 20 3.621 -5.734 -5.117 133 HD21 ASN 20 HD21 ASN 20 4.692 -9.082 -5.230 134 HD22 ASN 20 HD22 ASN 20 4.462 -9.287 -6.930 135 H PHE 21 H PHE 21 4.785 -4.491 -4.210 136 HA PHE 21 HA PHE 21 4.866 -3.897 -1.327 137 HB2 PHE 21 HB2 PHE 21 6.091 -1.817 -1.923 138 HB3 PHE 21 HB3 PHE 21 6.976 -3.275 -2.330 139 HD1 PHE 21 HD1 PHE 21 7.866 -3.529 -4.440 140 HD2 PHE 21 HD2 PHE 21 4.782 -0.652 -3.865 141 HE1 PHE 21 HE1 PHE 21 8.256 -2.669 -6.709 142 HE2 PHE 21 HE2 PHE 21 5.165 0.205 -6.138 143 HZ PHE 21 HZ PHE 21 6.903 -0.799 -7.561 144 H CYS 22 H CYS 22 3.827 -1.952 -0.635 145 HA CYS 22 HA CYS 22 1.714 -1.004 -2.456 146 HB2 CYS 22 HB2 CYS 22 0.671 -2.294 -0.695 147 HB3 CYS 22 HB3 CYS 22 1.596 -1.448 0.538 148 H LEU 23 H LEU 23 2.217 0.960 -3.109 149 HA LEU 23 HA LEU 23 4.056 2.611 -1.656 150 HB2 LEU 23 HB2 LEU 23 2.655 2.817 -4.281 151 HB3 LEU 23 HB3 LEU 23 3.430 4.233 -3.610 152 HG LEU 23 HG LEU 23 4.778 1.615 -4.305 153 HD11 LEU 23 HD11 LEU 23 5.856 3.830 -5.685 154 HD12 LEU 23 HD12 LEU 23 4.101 3.921 -5.840 155 HD13 LEU 23 HD13 LEU 23 4.957 2.465 -6.345 156 HD21 LEU 23 HD21 LEU 23 5.801 4.106 -2.967 157 HD22 LEU 23 HD22 LEU 23 6.870 3.124 -3.965 158 HD23 LEU 23 HD23 LEU 23 6.094 2.417 -2.549 159 H ARG 24 H ARG 24 2.185 2.305 0.046 160 HA ARG 24 HA ARG 24 0.330 4.561 0.041 161 HB2 ARG 24 HB2 ARG 24 -0.062 2.069 0.886 162 HB3 ARG 24 HB3 ARG 24 0.652 2.686 2.362 163 HG2 ARG 24 HG2 ARG 24 -1.694 4.067 1.090 164 HG3 ARG 24 HG3 ARG 24 -1.916 2.659 2.123 165 HD2 ARG 24 HD2 ARG 24 -2.151 4.382 3.633 166 HD3 ARG 24 HD3 ARG 24 -0.443 3.995 3.810 167 HE ARG 24 HE ARG 24 -0.498 5.944 1.903 168 HH11 ARG 24 HH11 ARG 24 -1.694 5.745 5.199 169 HH12 ARG 24 HH12 ARG 24 -1.518 7.443 5.488 170 HH21 ARG 24 HH21 ARG 24 -0.287 8.168 2.301 171 HH22 ARG 24 HH22 ARG 24 -0.722 8.813 3.850 172 H TYR 25 H TYR 25 2.706 5.591 -0.101 173 HA TYR 25 HA TYR 25 4.170 5.941 2.301 174 HB2 TYR 25 HB2 TYR 25 4.255 7.002 -0.447 175 HB3 TYR 25 HB3 TYR 25 4.925 8.063 0.787 176 HD1 TYR 25 HD1 TYR 25 5.243 4.765 -0.828 177 HD2 TYR 25 HD2 TYR 25 6.990 7.545 1.876 178 HE1 TYR 25 HE1 TYR 25 7.337 3.473 -0.864 179 HE2 TYR 25 HE2 TYR 25 9.087 6.262 1.849 180 HH TYR 25 HH TYR 25 9.842 3.974 1.371 181 H ALA 26 H ALA 26 4.565 8.050 3.359 182 HA ALA 26 HA ALA 26 2.143 9.236 4.271 183 HB1 ALA 26 HB1 ALA 26 4.980 10.104 4.763 184 HB2 ALA 26 HB2 ALA 26 4.087 8.921 5.717 185 HB3 ALA 26 HB3 ALA 26 3.561 10.603 5.682 186 H GLY 27 H GLY 27 4.369 10.025 1.768 187 HA2 GLY 27 HA2 GLY 27 3.182 12.706 1.446 188 HA3 GLY 27 HA3 GLY 27 4.742 12.216 0.804 189 H GLN 28 H GLN 28 2.124 9.984 0.542 190 HA GLN 28 HA GLN 28 1.662 10.739 -2.265 191 HB2 GLN 28 HB2 GLN 28 2.236 7.988 -1.163 192 HB3 GLN 28 HB3 GLN 28 1.480 8.240 -2.729 193 HG2 GLN 28 HG2 GLN 28 3.458 9.537 -3.438 194 HG3 GLN 28 HG3 GLN 28 4.219 9.171 -1.890 195 HE21 GLN 28 HE21 GLN 28 3.193 7.903 -4.958 196 HE22 GLN 28 HE22 GLN 28 4.059 6.411 -4.861 197 H LYS 29 H LYS 29 -0.358 10.144 -3.134 198 HA LYS 29 HA LYS 29 -2.419 9.449 -1.146 199 HB2 LYS 29 HB2 LYS 29 -2.507 11.530 -3.333 200 HB3 LYS 29 HB3 LYS 29 -3.960 10.918 -2.558 201 HG2 LYS 29 HG2 LYS 29 -3.587 12.813 -1.329 202 HG3 LYS 29 HG3 LYS 29 -2.714 11.627 -0.358 203 HD2 LYS 29 HD2 LYS 29 -0.617 12.284 -1.447 204 HD3 LYS 29 HD3 LYS 29 -1.492 13.467 -2.420 205 HE2 LYS 29 HE2 LYS 29 -0.532 14.682 -0.641 206 HE3 LYS 29 HE3 LYS 29 -2.239 14.510 -0.239 207 HZ1 LYS 29 HZ1 LYS 29 -0.030 12.846 0.849 208 HZ2 LYS 29 HZ2 LYS 29 -1.667 12.680 1.236 209 HZ3 LYS 29 HZ3 LYS 29 -0.834 14.084 1.678 210 H SER 30 H SER 30 -0.818 8.204 -3.638 211 HA SER 30 HA SER 30 -2.817 6.309 -4.330 212 HB2 SER 30 HB2 SER 30 -2.832 6.778 -6.805 213 HB3 SER 30 HB3 SER 30 -3.657 8.005 -5.846 214 HG SER 30 HG SER 30 -1.403 8.205 -7.397 215 H GLY 31 H GLY 31 -1.279 4.855 -3.649 216 HA2 GLY 31 HA2 GLY 31 1.327 4.789 -4.947 217 HA3 GLY 31 HA3 GLY 31 0.789 3.759 -3.633 218 H THR 32 H THR 32 1.859 2.040 -5.006 219 HA THR 32 HA THR 32 -0.168 0.775 -6.610 220 HB THR 32 HB THR 32 0.781 2.117 -8.366 221 HG1 THR 32 HG1 THR 32 1.172 -0.623 -8.343 222 HG21 THR 32 HG21 THR 32 3.474 1.017 -7.541 223 HG22 THR 32 HG22 THR 32 2.947 2.699 -7.477 224 HG23 THR 32 HG23 THR 32 3.175 1.906 -9.035 225 H CYS 33 H CYS 33 -0.219 -1.247 -6.009 226 HA CYS 33 HA CYS 33 2.010 -2.544 -4.761 227 HB2 CYS 33 HB2 CYS 33 -0.292 -3.102 -4.087 228 HB3 CYS 33 HB3 CYS 33 -0.603 -3.781 -5.680 229 H ALA 34 H ALA 34 3.653 -3.206 -5.799 230 HA ALA 34 HA ALA 34 3.481 -4.661 -8.313 231 HB1 ALA 34 HB1 ALA 34 3.717 -2.380 -9.056 232 HB2 ALA 34 HB2 ALA 34 5.248 -3.220 -9.315 233 HB3 ALA 34 HB3 ALA 34 5.063 -2.120 -7.948 234 H ASN 35 H ASN 35 5.780 -5.469 -8.924 235 HA ASN 35 HA ASN 35 6.919 -6.685 -6.556 236 HB2 ASN 35 HB2 ASN 35 7.402 -7.034 -9.511 237 HB3 ASN 35 HB3 ASN 35 8.437 -7.802 -8.313 238 HD21 ASN 35 HD21 ASN 35 5.328 -7.774 -9.819 239 HD22 ASN 35 HD22 ASN 35 4.750 -9.250 -9.131 240 H ARG 36 H ARG 36 9.025 -6.546 -5.843 241 HA ARG 36 HA ARG 36 10.404 -4.060 -6.559 242 HB2 ARG 36 HB2 ARG 36 9.724 -4.919 -4.123 243 HB3 ARG 36 HB3 ARG 36 11.277 -5.732 -4.251 244 HG2 ARG 36 HG2 ARG 36 12.375 -3.591 -4.653 245 HG3 ARG 36 HG3 ARG 36 10.817 -2.770 -4.547 246 HD2 ARG 36 HD2 ARG 36 10.571 -3.555 -2.236 247 HD3 ARG 36 HD3 ARG 36 12.139 -4.353 -2.346 248 HE ARG 36 HE ARG 36 12.554 -1.693 -2.998 249 HH11 ARG 36 HH11 ARG 36 11.472 -3.479 -0.174 250 HH12 ARG 36 HH12 ARG 36 12.071 -2.298 0.944 251 HH21 ARG 36 HH21 ARG 36 13.121 -0.423 0.183 252 HH22 ARG 36 HH22 ARG 36 13.329 -0.162 -1.517 Start of MODEL 8 1 H PCA 1 H3 PCA 1 -2.309 -14.522 1.430 2 HA PCA 1 HA PCA 1 -4.225 -13.681 -0.695 3 HB2 PCA 1 HB2 PCA 1 -2.806 -11.544 0.450 4 HB3 PCA 1 HB3 PCA 1 -4.513 -11.962 0.728 5 HG2 PCA 1 HG2 PCA 1 -2.203 -12.376 2.419 6 HG3 PCA 1 HG3 PCA 1 -3.931 -12.428 2.816 7 H CYS 2 H CYS 2 -2.934 -11.718 -1.850 8 HA CYS 2 HA CYS 2 -0.164 -11.976 -2.257 9 HB2 CYS 2 HB2 CYS 2 -1.769 -13.807 -3.822 10 HB3 CYS 2 HB3 CYS 2 -0.843 -12.722 -4.856 11 H LYS 3 H LYS 3 0.576 -10.877 -4.311 12 HA LYS 3 HA LYS 3 -0.672 -8.289 -4.425 13 HB2 LYS 3 HB2 LYS 3 1.426 -8.063 -6.118 14 HB3 LYS 3 HB3 LYS 3 1.539 -7.824 -4.388 15 HG2 LYS 3 HG2 LYS 3 3.358 -9.205 -5.031 16 HG3 LYS 3 HG3 LYS 3 2.208 -10.240 -4.188 17 HD2 LYS 3 HD2 LYS 3 1.392 -11.110 -6.289 18 HD3 LYS 3 HD3 LYS 3 2.414 -9.985 -7.188 19 HE2 LYS 3 HE2 LYS 3 4.408 -11.064 -6.259 20 HE3 LYS 3 HE3 LYS 3 3.384 -12.186 -5.364 21 HZ1 LYS 3 HZ1 LYS 3 4.215 -13.183 -7.397 22 HZ2 LYS 3 HZ2 LYS 3 3.517 -11.951 -8.321 23 HZ3 LYS 3 HZ3 LYS 3 2.532 -13.026 -7.465 24 HA PRO 4 HA PRO 4 -2.306 -8.886 -8.568 25 HB2 PRO 4 HB2 PRO 4 -3.232 -6.236 -8.750 26 HB3 PRO 4 HB3 PRO 4 -4.105 -7.588 -8.010 27 HG2 PRO 4 HG2 PRO 4 -3.171 -5.329 -6.663 28 HG3 PRO 4 HG3 PRO 4 -3.698 -6.845 -5.918 29 HD2 PRO 4 HD2 PRO 4 -0.919 -5.930 -6.571 30 HD3 PRO 4 HD3 PRO 4 -1.517 -6.794 -5.137 31 H ASN 5 H ASN 5 0.191 -6.679 -7.821 32 HA ASN 5 HA ASN 5 1.599 -5.302 -8.926 33 HB2 ASN 5 HB2 ASN 5 2.180 -6.659 -11.321 34 HB3 ASN 5 HB3 ASN 5 3.086 -6.697 -9.818 35 HD21 ASN 5 HD21 ASN 5 2.881 -8.454 -8.451 36 HD22 ASN 5 HD22 ASN 5 2.173 -9.945 -8.960 37 H GLY 6 H GLY 6 0.623 -3.496 -9.406 38 HA2 GLY 6 HA2 GLY 6 0.392 -1.980 -11.338 39 HA3 GLY 6 HA3 GLY 6 -0.591 -3.229 -12.085 40 H ALA 7 H ALA 7 -1.049 -2.847 -8.709 41 HA ALA 7 HA ALA 7 -3.673 -1.625 -9.188 42 HB1 ALA 7 HB1 ALA 7 -3.770 -3.702 -8.012 43 HB2 ALA 7 HB2 ALA 7 -4.175 -2.418 -6.874 44 HB3 ALA 7 HB3 ALA 7 -2.573 -3.156 -6.837 45 H LYS 8 H LYS 8 -4.436 -0.250 -7.155 46 HA LYS 8 HA LYS 8 -2.322 1.731 -6.643 47 HB2 LYS 8 HB2 LYS 8 -5.107 1.953 -7.483 48 HB3 LYS 8 HB3 LYS 8 -4.704 3.013 -6.140 49 HG2 LYS 8 HG2 LYS 8 -3.265 4.272 -7.380 50 HG3 LYS 8 HG3 LYS 8 -2.855 2.937 -8.462 51 HD2 LYS 8 HD2 LYS 8 -4.989 3.112 -9.566 52 HD3 LYS 8 HD3 LYS 8 -5.522 4.340 -8.419 53 HE2 LYS 8 HE2 LYS 8 -3.123 4.697 -10.202 54 HE3 LYS 8 HE3 LYS 8 -4.750 5.174 -10.685 55 HZ1 LYS 8 HZ1 LYS 8 -4.841 6.658 -8.777 56 HZ2 LYS 8 HZ2 LYS 8 -3.521 7.036 -9.765 57 HZ3 LYS 8 HZ3 LYS 8 -3.279 6.198 -8.314 58 H CYS 9 H CYS 9 -2.135 2.729 -4.699 59 HA CYS 9 HA CYS 9 -3.467 1.479 -2.362 60 HB2 CYS 9 HB2 CYS 9 -0.650 2.534 -2.714 61 HB3 CYS 9 HB3 CYS 9 -1.345 2.172 -1.144 62 H THR 10 H THR 10 -3.976 2.879 -0.626 63 HA THR 10 HA THR 10 -3.603 5.744 -0.960 64 HB THR 10 HB THR 10 -6.118 6.074 -0.418 65 HG1 THR 10 HG1 THR 10 -5.993 3.388 -0.981 66 HG21 THR 10 HG21 THR 10 -5.065 6.822 -2.488 67 HG22 THR 10 HG22 THR 10 -6.670 6.167 -2.808 68 HG23 THR 10 HG23 THR 10 -5.237 5.206 -3.173 69 H GLU 11 H GLU 11 -4.439 6.969 0.942 70 HA GLU 11 HA GLU 11 -3.345 6.062 3.330 71 HB2 GLU 11 HB2 GLU 11 -5.544 8.115 3.147 72 HB3 GLU 11 HB3 GLU 11 -4.300 7.991 4.381 73 HG2 GLU 11 HG2 GLU 11 -2.619 8.436 2.568 74 HG3 GLU 11 HG3 GLU 11 -3.980 8.808 1.512 75 H ILE 12 H ILE 12 -6.417 5.370 2.017 76 HA ILE 12 HA ILE 12 -7.291 4.187 4.569 77 HB ILE 12 HB ILE 12 -9.569 4.400 2.947 78 HG12 ILE 12 HG12 ILE 12 -9.644 6.990 2.815 79 HG13 ILE 12 HG13 ILE 12 -7.888 6.900 2.842 80 HG21 ILE 12 HG21 ILE 12 -9.530 4.465 5.359 81 HG22 ILE 12 HG22 ILE 12 -10.349 5.895 4.730 82 HG23 ILE 12 HG23 ILE 12 -8.696 6.018 5.330 83 HD11 ILE 12 HD11 ILE 12 -8.636 7.082 0.576 84 HD12 ILE 12 HD12 ILE 12 -9.728 5.712 0.779 85 HD13 ILE 12 HD13 ILE 12 -7.983 5.463 0.828 86 H SER 13 H SER 13 -6.312 3.397 1.398 87 HA SER 13 HA SER 13 -7.463 0.729 1.747 88 HB2 SER 13 HB2 SER 13 -7.507 2.266 -0.855 89 HB3 SER 13 HB3 SER 13 -7.977 0.577 -0.667 90 HG SER 13 HG SER 13 -9.382 1.750 1.113 91 H ILE 14 H ILE 14 -6.320 -0.981 1.011 92 HA ILE 14 HA ILE 14 -3.845 -0.632 -0.432 93 HB ILE 14 HB ILE 14 -2.473 -1.911 1.229 94 HG12 ILE 14 HG12 ILE 14 -3.415 -1.381 3.701 95 HG13 ILE 14 HG13 ILE 14 -4.940 -1.655 2.864 96 HG21 ILE 14 HG21 ILE 14 -3.438 0.780 2.141 97 HG22 ILE 14 HG22 ILE 14 -2.173 0.464 0.953 98 HG23 ILE 14 HG23 ILE 14 -1.935 0.002 2.639 99 HD11 ILE 14 HD11 ILE 14 -2.619 -3.569 2.979 100 HD12 ILE 14 HD12 ILE 14 -4.142 -3.845 2.135 101 HD13 ILE 14 HD13 ILE 14 -4.123 -3.696 3.893 102 HA PRO 15 HA PRO 15 -5.154 -4.688 -1.851 103 HB2 PRO 15 HB2 PRO 15 -2.939 -5.350 -3.289 104 HB3 PRO 15 HB3 PRO 15 -4.095 -4.126 -3.842 105 HG2 PRO 15 HG2 PRO 15 -1.456 -3.761 -2.515 106 HG3 PRO 15 HG3 PRO 15 -2.173 -2.876 -3.878 107 HD2 PRO 15 HD2 PRO 15 -2.154 -1.921 -1.342 108 HD3 PRO 15 HD3 PRO 15 -3.413 -1.523 -2.526 109 HA PRO 16 HA PRO 16 -3.170 -7.713 0.810 110 HB2 PRO 16 HB2 PRO 16 -2.781 -9.841 -1.134 111 HB3 PRO 16 HB3 PRO 16 -4.045 -9.690 0.101 112 HG2 PRO 16 HG2 PRO 16 -4.560 -9.546 -2.550 113 HG3 PRO 16 HG3 PRO 16 -5.518 -8.689 -1.323 114 HD2 PRO 16 HD2 PRO 16 -3.314 -7.637 -3.063 115 HD3 PRO 16 HD3 PRO 16 -4.894 -6.910 -2.685 116 H CYS 17 H CYS 17 -1.493 -8.197 -2.317 117 HA CYS 17 HA CYS 17 0.650 -8.535 -2.894 118 HB2 CYS 17 HB2 CYS 17 1.376 -6.453 -0.844 119 HB3 CYS 17 HB3 CYS 17 2.165 -6.783 -2.382 120 H CYS 18 H CYS 18 1.547 -10.392 -2.569 121 HA CYS 18 HA CYS 18 2.288 -11.259 0.105 122 HB2 CYS 18 HB2 CYS 18 2.902 -13.411 -1.139 123 HB3 CYS 18 HB3 CYS 18 1.201 -12.987 -1.053 124 H SER 19 H SER 19 3.781 -10.132 -2.822 125 HA SER 19 HA SER 19 6.423 -10.357 -1.545 126 HB2 SER 19 HB2 SER 19 5.887 -11.107 -4.424 127 HB3 SER 19 HB3 SER 19 7.469 -11.069 -3.645 128 HG SER 19 HG SER 19 6.859 -13.145 -3.463 129 H ASN 20 H ASN 20 4.278 -8.654 -3.638 130 HA ASN 20 HA ASN 20 6.224 -6.775 -4.626 131 HB2 ASN 20 HB2 ASN 20 3.222 -6.927 -4.805 132 HB3 ASN 20 HB3 ASN 20 4.127 -5.580 -5.462 133 HD21 ASN 20 HD21 ASN 20 5.348 -8.872 -5.528 134 HD22 ASN 20 HD22 ASN 20 5.204 -9.087 -7.236 135 H PHE 21 H PHE 21 5.106 -4.300 -4.431 136 HA PHE 21 HA PHE 21 5.059 -3.779 -1.531 137 HB2 PHE 21 HB2 PHE 21 6.212 -1.640 -1.988 138 HB3 PHE 21 HB3 PHE 21 7.175 -3.024 -2.469 139 HD1 PHE 21 HD1 PHE 21 8.067 -3.144 -4.612 140 HD2 PHE 21 HD2 PHE 21 4.938 -0.361 -3.839 141 HE1 PHE 21 HE1 PHE 21 8.443 -2.117 -6.812 142 HE2 PHE 21 HE2 PHE 21 5.308 0.665 -6.043 143 HZ PHE 21 HZ PHE 21 7.063 -0.212 -7.531 144 H CYS 22 H CYS 22 3.883 -1.968 -0.794 145 HA CYS 22 HA CYS 22 1.809 -0.998 -2.649 146 HB2 CYS 22 HB2 CYS 22 0.750 -2.436 -1.009 147 HB3 CYS 22 HB3 CYS 22 1.586 -1.625 0.309 148 H LEU 23 H LEU 23 2.301 0.994 -3.170 149 HA LEU 23 HA LEU 23 4.030 2.619 -1.584 150 HB2 LEU 23 HB2 LEU 23 2.739 2.821 -4.244 151 HB3 LEU 23 HB3 LEU 23 3.285 4.308 -3.502 152 HG LEU 23 HG LEU 23 5.025 1.901 -4.091 153 HD11 LEU 23 HD11 LEU 23 4.603 4.504 -5.527 154 HD12 LEU 23 HD12 LEU 23 4.452 2.862 -6.153 155 HD13 LEU 23 HD13 LEU 23 6.041 3.511 -5.757 156 HD21 LEU 23 HD21 LEU 23 6.120 2.957 -2.321 157 HD22 LEU 23 HD22 LEU 23 5.583 4.562 -2.813 158 HD23 LEU 23 HD23 LEU 23 6.841 3.735 -3.729 159 H ARG 24 H ARG 24 2.237 2.259 0.138 160 HA ARG 24 HA ARG 24 0.285 4.438 0.163 161 HB2 ARG 24 HB2 ARG 24 -0.039 1.909 0.926 162 HB3 ARG 24 HB3 ARG 24 0.637 2.506 2.430 163 HG2 ARG 24 HG2 ARG 24 -1.726 3.858 1.164 164 HG3 ARG 24 HG3 ARG 24 -1.927 2.409 2.143 165 HD2 ARG 24 HD2 ARG 24 -2.242 4.083 3.699 166 HD3 ARG 24 HD3 ARG 24 -0.533 3.718 3.909 167 HE ARG 24 HE ARG 24 -0.613 5.736 2.051 168 HH11 ARG 24 HH11 ARG 24 -1.727 5.379 5.363 169 HH12 ARG 24 HH12 ARG 24 -1.550 7.064 5.725 170 HH21 ARG 24 HH21 ARG 24 -0.393 7.938 2.547 171 HH22 ARG 24 HH22 ARG 24 -0.796 8.509 4.133 172 H TYR 25 H TYR 25 2.612 5.566 0.083 173 HA TYR 25 HA TYR 25 3.973 5.893 2.572 174 HB2 TYR 25 HB2 TYR 25 4.235 6.926 -0.177 175 HB3 TYR 25 HB3 TYR 25 4.823 8.000 1.088 176 HD1 TYR 25 HD1 TYR 25 6.791 7.466 2.354 177 HD2 TYR 25 HD2 TYR 25 5.269 4.716 -0.512 178 HE1 TYR 25 HE1 TYR 25 8.887 6.185 2.478 179 HE2 TYR 25 HE2 TYR 25 7.360 3.427 -0.397 180 HH TYR 25 HH TYR 25 9.711 3.784 0.228 181 H ALA 26 H ALA 26 4.290 8.014 3.630 182 HA ALA 26 HA ALA 26 1.811 9.192 4.378 183 HB1 ALA 26 HB1 ALA 26 3.665 8.905 5.940 184 HB2 ALA 26 HB2 ALA 26 3.131 10.583 5.856 185 HB3 ALA 26 HB3 ALA 26 4.607 10.085 5.029 186 H GLY 27 H GLY 27 4.170 9.975 2.001 187 HA2 GLY 27 HA2 GLY 27 3.169 12.711 1.664 188 HA3 GLY 27 HA3 GLY 27 4.589 12.028 0.887 189 H GLN 28 H GLN 28 2.715 9.588 0.365 190 HA GLN 28 HA GLN 28 1.704 10.601 -2.191 191 HB2 GLN 28 HB2 GLN 28 2.325 7.823 -1.193 192 HB3 GLN 28 HB3 GLN 28 1.441 8.105 -2.684 193 HG2 GLN 28 HG2 GLN 28 4.131 9.344 -2.223 194 HG3 GLN 28 HG3 GLN 28 3.972 7.692 -2.815 195 HE21 GLN 28 HE21 GLN 28 3.493 11.057 -3.531 196 HE22 GLN 28 HE22 GLN 28 3.239 10.871 -5.229 197 H LYS 29 H LYS 29 -0.371 10.085 -2.941 198 HA LYS 29 HA LYS 29 -2.323 9.345 -0.860 199 HB2 LYS 29 HB2 LYS 29 -2.492 11.490 -2.975 200 HB3 LYS 29 HB3 LYS 29 -3.920 10.861 -2.167 201 HG2 LYS 29 HG2 LYS 29 -3.031 11.583 -0.013 202 HG3 LYS 29 HG3 LYS 29 -1.585 12.200 -0.814 203 HD2 LYS 29 HD2 LYS 29 -2.968 13.767 -2.095 204 HD3 LYS 29 HD3 LYS 29 -4.410 13.152 -1.285 205 HE2 LYS 29 HE2 LYS 29 -3.512 13.888 0.868 206 HE3 LYS 29 HE3 LYS 29 -2.067 14.495 0.061 207 HZ1 LYS 29 HZ1 LYS 29 -3.452 16.053 -1.164 208 HZ2 LYS 29 HZ2 LYS 29 -3.641 16.270 0.503 209 HZ3 LYS 29 HZ3 LYS 29 -4.838 15.471 -0.387 210 H SER 30 H SER 30 -0.869 8.207 -3.501 211 HA SER 30 HA SER 30 -2.897 6.319 -4.147 212 HB2 SER 30 HB2 SER 30 -2.194 8.384 -6.263 213 HB3 SER 30 HB3 SER 30 -3.018 6.863 -6.602 214 HG SER 30 HG SER 30 -3.936 9.018 -5.006 215 H GLY 31 H GLY 31 -1.227 4.944 -3.476 216 HA2 GLY 31 HA2 GLY 31 1.280 4.910 -4.947 217 HA3 GLY 31 HA3 GLY 31 0.845 3.873 -3.599 218 H THR 32 H THR 32 1.863 2.174 -5.009 219 HA THR 32 HA THR 32 -0.211 0.851 -6.507 220 HB THR 32 HB THR 32 0.628 2.212 -8.309 221 HG1 THR 32 HG1 THR 32 1.289 -0.524 -8.335 222 HG21 THR 32 HG21 THR 32 3.353 1.260 -7.446 223 HG22 THR 32 HG22 THR 32 2.786 2.913 -7.685 224 HG23 THR 32 HG23 THR 32 3.054 1.865 -9.075 225 H CYS 33 H CYS 33 -0.157 -1.219 -6.097 226 HA CYS 33 HA CYS 33 2.121 -2.463 -4.876 227 HB2 CYS 33 HB2 CYS 33 -0.184 -3.143 -4.271 228 HB3 CYS 33 HB3 CYS 33 -0.399 -3.813 -5.881 229 H ALA 34 H ALA 34 3.793 -2.892 -5.963 230 HA ALA 34 HA ALA 34 3.706 -4.173 -8.590 231 HB1 ALA 34 HB1 ALA 34 5.332 -1.723 -7.914 232 HB2 ALA 34 HB2 ALA 34 3.947 -1.781 -9.002 233 HB3 ALA 34 HB3 ALA 34 5.433 -2.636 -9.419 234 H ASN 35 H ASN 35 5.791 -5.146 -9.164 235 HA ASN 35 HA ASN 35 7.075 -6.247 -6.783 236 HB2 ASN 35 HB2 ASN 35 8.078 -7.898 -8.487 237 HB3 ASN 35 HB3 ASN 35 6.362 -8.022 -8.131 238 HD21 ASN 35 HD21 ASN 35 4.995 -8.054 -9.785 239 HD22 ASN 35 HD22 ASN 35 5.380 -7.639 -11.417 240 H ARG 36 H ARG 36 9.154 -6.046 -6.277 241 HA ARG 36 HA ARG 36 10.741 -4.152 -7.854 242 HB2 ARG 36 HB2 ARG 36 10.219 -4.065 -5.244 243 HB3 ARG 36 HB3 ARG 36 11.626 -5.117 -5.172 244 HG2 ARG 36 HG2 ARG 36 12.956 -3.423 -6.326 245 HG3 ARG 36 HG3 ARG 36 11.542 -2.370 -6.406 246 HD2 ARG 36 HD2 ARG 36 11.444 -2.327 -3.958 247 HD3 ARG 36 HD3 ARG 36 12.864 -3.371 -3.885 248 HE ARG 36 HE ARG 36 13.557 -1.150 -5.402 249 HH11 ARG 36 HH11 ARG 36 12.619 -1.795 -2.079 250 HH12 ARG 36 HH12 ARG 36 13.510 -0.452 -1.447 251 HH21 ARG 36 HH21 ARG 36 14.697 0.903 -2.845 252 HH22 ARG 36 HH22 ARG 36 14.718 0.601 -4.551 Start of MODEL 9 1 H PCA 1 H3 PCA 1 2.427 -14.823 -4.212 2 HA PCA 1 HA PCA 1 0.343 -15.581 -5.160 3 HB2 PCA 1 HB2 PCA 1 -0.240 -16.252 -2.431 4 HB3 PCA 1 HB3 PCA 1 0.585 -17.231 -3.665 5 HG2 PCA 1 HG2 PCA 1 1.718 -15.779 -1.472 6 HG3 PCA 1 HG3 PCA 1 2.511 -16.867 -2.625 7 H CYS 2 H CYS 2 0.029 -12.875 -3.102 8 HA CYS 2 HA CYS 2 -2.889 -12.888 -3.479 9 HB2 CYS 2 HB2 CYS 2 -3.210 -11.882 -1.295 10 HB3 CYS 2 HB3 CYS 2 -2.329 -13.394 -1.127 11 H LYS 3 H LYS 3 -0.040 -11.326 -4.184 12 HA LYS 3 HA LYS 3 -0.881 -8.600 -4.023 13 HB2 LYS 3 HB2 LYS 3 1.141 -8.086 -5.352 14 HB3 LYS 3 HB3 LYS 3 1.508 -9.098 -3.966 15 HG2 LYS 3 HG2 LYS 3 0.965 -10.484 -6.514 16 HG3 LYS 3 HG3 LYS 3 2.465 -9.564 -6.401 17 HD2 LYS 3 HD2 LYS 3 3.082 -10.811 -4.387 18 HD3 LYS 3 HD3 LYS 3 1.576 -11.722 -4.483 19 HE2 LYS 3 HE2 LYS 3 3.225 -13.124 -5.415 20 HE3 LYS 3 HE3 LYS 3 2.331 -12.467 -6.784 21 HZ1 LYS 3 HZ1 LYS 3 4.096 -10.846 -7.110 22 HZ2 LYS 3 HZ2 LYS 3 4.711 -12.420 -7.180 23 HZ3 LYS 3 HZ3 LYS 3 4.953 -11.478 -5.795 24 HA PRO 4 HA PRO 4 -2.968 -8.588 -8.009 25 HB2 PRO 4 HB2 PRO 4 -3.528 -5.839 -7.975 26 HB3 PRO 4 HB3 PRO 4 -4.517 -7.108 -7.238 27 HG2 PRO 4 HG2 PRO 4 -3.151 -5.080 -5.872 28 HG3 PRO 4 HG3 PRO 4 -3.887 -6.522 -5.159 29 HD2 PRO 4 HD2 PRO 4 -1.033 -6.014 -5.874 30 HD3 PRO 4 HD3 PRO 4 -1.718 -6.934 -4.516 31 H ASN 5 H ASN 5 -0.197 -6.636 -7.405 32 HA ASN 5 HA ASN 5 1.224 -5.362 -8.628 33 HB2 ASN 5 HB2 ASN 5 1.505 -6.795 -11.044 34 HB3 ASN 5 HB3 ASN 5 2.546 -6.843 -9.632 35 HD21 ASN 5 HD21 ASN 5 2.504 -8.589 -8.305 36 HD22 ASN 5 HD22 ASN 5 1.624 -10.035 -8.654 37 H GLY 6 H GLY 6 0.406 -3.483 -9.109 38 HA2 GLY 6 HA2 GLY 6 0.116 -1.970 -11.008 39 HA3 GLY 6 HA3 GLY 6 -0.955 -3.173 -11.711 40 H ALA 7 H ALA 7 -1.311 -2.847 -8.339 41 HA ALA 7 HA ALA 7 -3.858 -1.437 -8.713 42 HB1 ALA 7 HB1 ALA 7 -2.869 -2.903 -6.273 43 HB2 ALA 7 HB2 ALA 7 -3.848 -3.627 -7.548 44 HB3 ALA 7 HB3 ALA 7 -4.505 -2.317 -6.570 45 H LYS 8 H LYS 8 -4.474 0.307 -7.317 46 HA LYS 8 HA LYS 8 -2.196 1.947 -6.533 47 HB2 LYS 8 HB2 LYS 8 -4.853 2.433 -7.559 48 HB3 LYS 8 HB3 LYS 8 -4.537 3.410 -6.131 49 HG2 LYS 8 HG2 LYS 8 -2.781 4.539 -7.134 50 HG3 LYS 8 HG3 LYS 8 -2.542 3.285 -8.353 51 HD2 LYS 8 HD2 LYS 8 -4.611 3.893 -9.441 52 HD3 LYS 8 HD3 LYS 8 -4.964 5.071 -8.176 53 HE2 LYS 8 HE2 LYS 8 -2.970 6.345 -8.813 54 HE3 LYS 8 HE3 LYS 8 -2.624 5.167 -10.079 55 HZ1 LYS 8 HZ1 LYS 8 -4.716 5.751 -11.142 56 HZ2 LYS 8 HZ2 LYS 8 -3.732 7.115 -10.970 57 HZ3 LYS 8 HZ3 LYS 8 -5.043 6.883 -9.928 58 H CYS 9 H CYS 9 -1.713 2.583 -4.566 59 HA CYS 9 HA CYS 9 -3.303 1.592 -2.290 60 HB2 CYS 9 HB2 CYS 9 -0.398 2.374 -2.593 61 HB3 CYS 9 HB3 CYS 9 -1.147 2.161 -1.018 62 H THR 10 H THR 10 -3.900 3.013 -0.631 63 HA THR 10 HA THR 10 -3.248 5.842 -0.876 64 HB THR 10 HB THR 10 -5.764 6.383 -0.567 65 HG1 THR 10 HG1 THR 10 -5.801 3.694 -1.355 66 HG21 THR 10 HG21 THR 10 -4.717 5.422 -3.235 67 HG22 THR 10 HG22 THR 10 -4.468 7.022 -2.538 68 HG23 THR 10 HG23 THR 10 -6.089 6.505 -2.999 69 H GLU 11 H GLU 11 -4.261 7.122 0.950 70 HA GLU 11 HA GLU 11 -3.427 6.152 3.426 71 HB2 GLU 11 HB2 GLU 11 -5.487 8.322 3.053 72 HB3 GLU 11 HB3 GLU 11 -4.370 8.127 4.396 73 HG2 GLU 11 HG2 GLU 11 -2.514 8.462 2.712 74 HG3 GLU 11 HG3 GLU 11 -3.769 8.968 1.584 75 H ILE 12 H ILE 12 -6.364 5.574 1.808 76 HA ILE 12 HA ILE 12 -7.562 4.481 4.267 77 HB ILE 12 HB ILE 12 -9.633 4.727 2.403 78 HG12 ILE 12 HG12 ILE 12 -9.606 7.310 2.183 79 HG13 ILE 12 HG13 ILE 12 -7.868 7.171 2.416 80 HG21 ILE 12 HG21 ILE 12 -8.968 6.392 4.821 81 HG22 ILE 12 HG22 ILE 12 -9.857 4.868 4.801 82 HG23 ILE 12 HG23 ILE 12 -10.550 6.303 4.046 83 HD11 ILE 12 HD11 ILE 12 -8.381 7.306 0.069 84 HD12 ILE 12 HD12 ILE 12 -9.482 5.934 0.198 85 HD13 ILE 12 HD13 ILE 12 -7.751 5.703 0.445 86 H SER 13 H SER 13 -6.326 3.629 1.194 87 HA SER 13 HA SER 13 -7.543 0.986 1.483 88 HB2 SER 13 HB2 SER 13 -7.396 2.497 -1.129 89 HB3 SER 13 HB3 SER 13 -7.907 0.817 -0.958 90 HG SER 13 HG SER 13 -9.258 3.153 -0.368 91 H ILE 14 H ILE 14 -6.393 -0.745 0.928 92 HA ILE 14 HA ILE 14 -3.857 -0.555 -0.445 93 HB ILE 14 HB ILE 14 -2.556 -1.713 1.340 94 HG12 ILE 14 HG12 ILE 14 -3.616 -1.072 3.749 95 HG13 ILE 14 HG13 ILE 14 -5.090 -1.428 2.852 96 HG21 ILE 14 HG21 ILE 14 -2.228 0.644 0.999 97 HG22 ILE 14 HG22 ILE 14 -2.100 0.256 2.715 98 HG23 ILE 14 HG23 ILE 14 -3.565 1.014 2.089 99 HD11 ILE 14 HD11 ILE 14 -4.269 -3.394 4.019 100 HD12 ILE 14 HD12 ILE 14 -2.731 -3.271 3.166 101 HD13 ILE 14 HD13 ILE 14 -4.208 -3.628 2.272 102 HA PRO 15 HA PRO 15 -5.312 -4.701 -1.454 103 HB2 PRO 15 HB2 PRO 15 -3.287 -5.522 -3.030 104 HB3 PRO 15 HB3 PRO 15 -4.383 -4.229 -3.547 105 HG2 PRO 15 HG2 PRO 15 -1.641 -4.034 -2.401 106 HG3 PRO 15 HG3 PRO 15 -2.359 -3.168 -3.777 107 HD2 PRO 15 HD2 PRO 15 -2.145 -2.093 -1.271 108 HD3 PRO 15 HD3 PRO 15 -3.395 -1.624 -2.440 109 HA PRO 16 HA PRO 16 -3.160 -7.562 1.265 110 HB2 PRO 16 HB2 PRO 16 -2.695 -9.772 -0.553 111 HB3 PRO 16 HB3 PRO 16 -3.962 -9.606 0.673 112 HG2 PRO 16 HG2 PRO 16 -4.464 -9.625 -1.995 113 HG3 PRO 16 HG3 PRO 16 -5.482 -8.787 -0.809 114 HD2 PRO 16 HD2 PRO 16 -3.386 -7.672 -2.618 115 HD3 PRO 16 HD3 PRO 16 -4.989 -7.018 -2.212 116 H CYS 17 H CYS 17 -1.503 -7.977 -1.875 117 HA CYS 17 HA CYS 17 0.650 -8.346 -2.463 118 HB2 CYS 17 HB2 CYS 17 1.413 -6.274 -0.425 119 HB3 CYS 17 HB3 CYS 17 2.165 -6.605 -1.981 120 H CYS 18 H CYS 18 1.340 -10.324 -1.987 121 HA CYS 18 HA CYS 18 2.189 -10.997 0.714 122 HB2 CYS 18 HB2 CYS 18 1.764 -12.602 -1.789 123 HB3 CYS 18 HB3 CYS 18 2.607 -13.284 -0.403 124 H SER 19 H SER 19 3.545 -10.397 -2.429 125 HA SER 19 HA SER 19 6.243 -10.563 -1.269 126 HB2 SER 19 HB2 SER 19 5.486 -11.459 -4.059 127 HB3 SER 19 HB3 SER 19 7.117 -11.445 -3.390 128 HG SER 19 HG SER 19 5.608 -13.456 -3.318 129 H ASN 20 H ASN 20 3.958 -8.867 -3.136 130 HA ASN 20 HA ASN 20 5.850 -7.062 -4.375 131 HB2 ASN 20 HB2 ASN 20 2.848 -7.261 -4.343 132 HB3 ASN 20 HB3 ASN 20 3.667 -5.881 -5.054 133 HD21 ASN 20 HD21 ASN 20 4.938 -9.156 -5.187 134 HD22 ASN 20 HD22 ASN 20 4.715 -9.372 -6.887 135 H PHE 21 H PHE 21 4.851 -4.593 -4.158 136 HA PHE 21 HA PHE 21 4.912 -4.014 -1.271 137 HB2 PHE 21 HB2 PHE 21 6.096 -1.901 -1.868 138 HB3 PHE 21 HB3 PHE 21 7.015 -3.349 -2.237 139 HD1 PHE 21 HD1 PHE 21 4.804 -0.790 -3.834 140 HD2 PHE 21 HD2 PHE 21 7.937 -3.625 -4.334 141 HE1 PHE 21 HE1 PHE 21 5.222 0.070 -6.104 142 HE2 PHE 21 HE2 PHE 21 8.355 -2.777 -6.603 143 HZ PHE 21 HZ PHE 21 6.998 -0.924 -7.490 144 H CYS 22 H CYS 22 3.826 -2.140 -0.545 145 HA CYS 22 HA CYS 22 1.749 -1.132 -2.373 146 HB2 CYS 22 HB2 CYS 22 0.704 -2.514 -0.660 147 HB3 CYS 22 HB3 CYS 22 1.559 -1.646 0.609 148 H LEU 23 H LEU 23 2.422 0.799 -2.985 149 HA LEU 23 HA LEU 23 4.160 2.410 -1.381 150 HB2 LEU 23 HB2 LEU 23 2.946 2.673 -4.094 151 HB3 LEU 23 HB3 LEU 23 3.722 4.055 -3.356 152 HG LEU 23 HG LEU 23 5.024 1.398 -3.979 153 HD11 LEU 23 HD11 LEU 23 4.611 2.622 -5.980 154 HD12 LEU 23 HD12 LEU 23 6.323 2.781 -5.591 155 HD13 LEU 23 HD13 LEU 23 5.216 4.114 -5.261 156 HD21 LEU 23 HD21 LEU 23 6.271 2.127 -2.162 157 HD22 LEU 23 HD22 LEU 23 6.000 3.831 -2.525 158 HD23 LEU 23 HD23 LEU 23 7.127 2.891 -3.502 159 H ARG 24 H ARG 24 2.109 2.115 0.159 160 HA ARG 24 HA ARG 24 0.213 4.293 -0.002 161 HB2 ARG 24 HB2 ARG 24 -0.103 1.916 1.044 162 HB3 ARG 24 HB3 ARG 24 0.691 2.603 2.447 163 HG2 ARG 24 HG2 ARG 24 -1.743 3.913 1.264 164 HG3 ARG 24 HG3 ARG 24 -1.893 2.544 2.362 165 HD2 ARG 24 HD2 ARG 24 -0.290 3.979 3.876 166 HD3 ARG 24 HD3 ARG 24 -0.908 5.312 2.904 167 HE ARG 24 HE ARG 24 -3.178 4.486 3.626 168 HH11 ARG 24 HH11 ARG 24 -0.338 4.010 5.641 169 HH12 ARG 24 HH12 ARG 24 -1.249 3.953 7.112 170 HH21 ARG 24 HH21 ARG 24 -4.350 4.397 5.572 171 HH22 ARG 24 HH22 ARG 24 -3.514 4.171 7.073 172 H TYR 25 H TYR 25 2.068 5.797 -0.237 173 HA TYR 25 HA TYR 25 3.637 6.441 2.092 174 HB2 TYR 25 HB2 TYR 25 3.799 6.938 -0.695 175 HB3 TYR 25 HB3 TYR 25 3.754 8.502 0.114 176 HD1 TYR 25 HD1 TYR 25 5.555 9.189 1.597 177 HD2 TYR 25 HD2 TYR 25 5.659 5.413 -0.361 178 HE1 TYR 25 HE1 TYR 25 7.940 8.974 2.152 179 HE2 TYR 25 HE2 TYR 25 8.046 5.187 0.189 180 HH TYR 25 HH TYR 25 9.614 7.194 2.429 181 H ALA 26 H ALA 26 3.674 8.585 3.067 182 HA ALA 26 HA ALA 26 1.006 9.578 3.590 183 HB1 ALA 26 HB1 ALA 26 2.039 10.884 5.351 184 HB2 ALA 26 HB2 ALA 26 3.641 10.434 4.762 185 HB3 ALA 26 HB3 ALA 26 2.567 9.203 5.429 186 H GLY 27 H GLY 27 3.697 10.478 1.659 187 HA2 GLY 27 HA2 GLY 27 2.680 13.217 1.300 188 HA3 GLY 27 HA3 GLY 27 4.281 12.660 0.848 189 H GLN 28 H GLN 28 2.542 10.189 -0.191 190 HA GLN 28 HA GLN 28 2.273 11.284 -2.885 191 HB2 GLN 28 HB2 GLN 28 2.481 8.472 -1.840 192 HB3 GLN 28 HB3 GLN 28 2.010 8.812 -3.499 193 HG2 GLN 28 HG2 GLN 28 4.147 10.036 -3.803 194 HG3 GLN 28 HG3 GLN 28 4.618 9.540 -2.179 195 HE21 GLN 28 HE21 GLN 28 5.149 7.397 -1.790 196 HE22 GLN 28 HE22 GLN 28 5.476 6.278 -3.064 197 H LYS 29 H LYS 29 0.474 9.332 -0.574 198 HA LYS 29 HA LYS 29 -1.730 8.897 -0.226 199 HB2 LYS 29 HB2 LYS 29 -2.077 11.460 -1.799 200 HB3 LYS 29 HB3 LYS 29 -3.414 10.600 -1.051 201 HG2 LYS 29 HG2 LYS 29 -2.386 10.903 1.145 202 HG3 LYS 29 HG3 LYS 29 -1.038 11.760 0.394 203 HD2 LYS 29 HD2 LYS 29 -2.586 13.474 -0.421 204 HD3 LYS 29 HD3 LYS 29 -3.931 12.616 0.330 205 HE2 LYS 29 HE2 LYS 29 -2.906 12.933 2.527 206 HE3 LYS 29 HE3 LYS 29 -1.555 13.782 1.779 207 HZ1 LYS 29 HZ1 LYS 29 -3.164 15.327 2.693 208 HZ2 LYS 29 HZ2 LYS 29 -4.392 14.664 1.736 209 HZ3 LYS 29 HZ3 LYS 29 -3.100 15.477 1.009 210 H SER 30 H SER 30 -0.259 8.157 -2.865 211 HA SER 30 HA SER 30 -2.350 6.565 -3.970 212 HB2 SER 30 HB2 SER 30 -2.177 7.480 -6.311 213 HB3 SER 30 HB3 SER 30 -2.966 8.576 -5.178 214 HG SER 30 HG SER 30 -1.538 9.938 -5.925 215 H GLY 31 H GLY 31 -0.979 4.886 -3.516 216 HA2 GLY 31 HA2 GLY 31 1.640 4.830 -4.848 217 HA3 GLY 31 HA3 GLY 31 1.142 3.796 -3.519 218 H THR 32 H THR 32 2.033 2.053 -4.918 219 HA THR 32 HA THR 32 -0.102 0.871 -6.445 220 HB THR 32 HB THR 32 0.824 2.168 -8.247 221 HG1 THR 32 HG1 THR 32 1.564 -0.574 -8.330 222 HG21 THR 32 HG21 THR 32 3.237 1.730 -8.987 223 HG22 THR 32 HG22 THR 32 3.500 1.096 -7.362 224 HG23 THR 32 HG23 THR 32 3.006 2.774 -7.586 225 H CYS 33 H CYS 33 -0.187 -1.175 -5.813 226 HA CYS 33 HA CYS 33 2.069 -2.511 -4.665 227 HB2 CYS 33 HB2 CYS 33 -0.243 -3.046 -3.927 228 HB3 CYS 33 HB3 CYS 33 -0.566 -3.766 -5.500 229 H ALA 34 H ALA 34 3.662 -3.172 -5.759 230 HA ALA 34 HA ALA 34 3.383 -4.572 -8.304 231 HB1 ALA 34 HB1 ALA 34 5.241 -3.192 -9.239 232 HB2 ALA 34 HB2 ALA 34 5.091 -2.132 -7.838 233 HB3 ALA 34 HB3 ALA 34 3.749 -2.291 -8.968 234 H ASN 35 H ASN 35 5.464 -5.630 -8.921 235 HA ASN 35 HA ASN 35 6.753 -6.682 -6.515 236 HB2 ASN 35 HB2 ASN 35 7.650 -8.447 -8.169 237 HB3 ASN 35 HB3 ASN 35 5.944 -8.494 -7.757 238 HD21 ASN 35 HD21 ASN 35 4.517 -8.530 -9.362 239 HD22 ASN 35 HD22 ASN 35 4.867 -8.214 -11.024 240 H ARG 36 H ARG 36 8.839 -6.489 -6.056 241 HA ARG 36 HA ARG 36 10.458 -4.788 -7.813 242 HB2 ARG 36 HB2 ARG 36 9.954 -4.438 -5.214 243 HB3 ARG 36 HB3 ARG 36 11.353 -5.492 -5.059 244 HG2 ARG 36 HG2 ARG 36 12.688 -3.938 -6.372 245 HG3 ARG 36 HG3 ARG 36 11.284 -2.889 -6.573 246 HD2 ARG 36 HD2 ARG 36 11.182 -2.587 -4.138 247 HD3 ARG 36 HD3 ARG 36 12.606 -3.611 -3.958 248 HE ARG 36 HE ARG 36 13.372 -1.624 -5.683 249 HH11 ARG 36 HH11 ARG 36 12.114 -1.681 -2.404 250 HH12 ARG 36 HH12 ARG 36 12.930 -0.224 -1.944 251 HH21 ARG 36 HH21 ARG 36 14.240 0.885 -3.445 252 HH22 ARG 36 HH22 ARG 36 14.430 0.281 -5.057 Start of MODEL 10 1 H PCA 1 H3 PCA 1 1.709 -13.541 -3.763 2 HA PCA 1 HA PCA 1 0.269 -15.787 -5.068 3 HB2 PCA 1 HB2 PCA 1 0.235 -15.700 -2.198 4 HB3 PCA 1 HB3 PCA 1 0.897 -16.959 -3.266 5 HG2 PCA 1 HG2 PCA 1 2.331 -15.089 -1.740 6 HG3 PCA 1 HG3 PCA 1 2.965 -16.235 -2.934 7 H CYS 2 H CYS 2 0.120 -12.815 -3.252 8 HA CYS 2 HA CYS 2 -2.806 -12.826 -3.527 9 HB2 CYS 2 HB2 CYS 2 -3.100 -11.843 -1.339 10 HB3 CYS 2 HB3 CYS 2 -2.188 -13.337 -1.182 11 H LYS 3 H LYS 3 -0.011 -11.306 -4.396 12 HA LYS 3 HA LYS 3 -0.805 -8.566 -4.185 13 HB2 LYS 3 HB2 LYS 3 1.149 -8.044 -5.562 14 HB3 LYS 3 HB3 LYS 3 1.587 -9.164 -4.286 15 HG2 LYS 3 HG2 LYS 3 0.853 -10.315 -6.919 16 HG3 LYS 3 HG3 LYS 3 2.398 -9.474 -6.787 17 HD2 LYS 3 HD2 LYS 3 2.991 -10.930 -4.879 18 HD3 LYS 3 HD3 LYS 3 1.470 -11.797 -5.091 19 HE2 LYS 3 HE2 LYS 3 3.108 -13.104 -6.172 20 HE3 LYS 3 HE3 LYS 3 2.228 -12.279 -7.457 21 HZ1 LYS 3 HZ1 LYS 3 4.610 -12.219 -7.839 22 HZ2 LYS 3 HZ2 LYS 3 4.860 -11.449 -6.354 23 HZ3 LYS 3 HZ3 LYS 3 4.016 -10.654 -7.586 24 HA PRO 4 HA PRO 4 -3.239 -8.640 -7.977 25 HB2 PRO 4 HB2 PRO 4 -3.810 -5.881 -7.922 26 HB3 PRO 4 HB3 PRO 4 -4.759 -7.161 -7.154 27 HG2 PRO 4 HG2 PRO 4 -3.367 -5.140 -5.824 28 HG3 PRO 4 HG3 PRO 4 -4.016 -6.621 -5.099 29 HD2 PRO 4 HD2 PRO 4 -1.226 -6.014 -5.976 30 HD3 PRO 4 HD3 PRO 4 -1.798 -6.961 -4.588 31 H ASN 5 H ASN 5 -0.552 -6.508 -7.573 32 HA ASN 5 HA ASN 5 0.851 -5.359 -8.908 33 HB2 ASN 5 HB2 ASN 5 0.320 -7.167 -11.229 34 HB3 ASN 5 HB3 ASN 5 1.836 -6.476 -10.675 35 HD21 ASN 5 HD21 ASN 5 3.173 -7.777 -9.672 36 HD22 ASN 5 HD22 ASN 5 2.767 -9.282 -8.929 37 H GLY 6 H GLY 6 0.326 -3.399 -9.460 38 HA2 GLY 6 HA2 GLY 6 -0.250 -1.765 -11.072 39 HA3 GLY 6 HA3 GLY 6 -1.288 -2.944 -11.862 40 H ALA 7 H ALA 7 -1.473 -2.677 -8.422 41 HA ALA 7 HA ALA 7 -4.169 -1.537 -8.652 42 HB1 ALA 7 HB1 ALA 7 -4.017 -3.646 -7.475 43 HB2 ALA 7 HB2 ALA 7 -4.478 -2.371 -6.349 44 HB3 ALA 7 HB3 ALA 7 -2.821 -2.974 -6.368 45 H LYS 8 H LYS 8 -4.859 -0.025 -6.870 46 HA LYS 8 HA LYS 8 -2.852 2.058 -6.571 47 HB2 LYS 8 HB2 LYS 8 -5.748 1.936 -6.726 48 HB3 LYS 8 HB3 LYS 8 -5.203 2.966 -5.409 49 HG2 LYS 8 HG2 LYS 8 -4.092 4.421 -6.841 50 HG3 LYS 8 HG3 LYS 8 -4.058 3.247 -8.159 51 HD2 LYS 8 HD2 LYS 8 -6.455 3.453 -8.444 52 HD3 LYS 8 HD3 LYS 8 -6.549 4.549 -7.066 53 HE2 LYS 8 HE2 LYS 8 -5.147 6.164 -8.258 54 HE3 LYS 8 HE3 LYS 8 -5.051 5.065 -9.633 55 HZ1 LYS 8 HZ1 LYS 8 -7.538 6.305 -8.582 56 HZ2 LYS 8 HZ2 LYS 8 -7.445 5.252 -9.902 57 HZ3 LYS 8 HZ3 LYS 8 -6.716 6.776 -9.985 58 H CYS 9 H CYS 9 -2.091 2.866 -4.714 59 HA CYS 9 HA CYS 9 -2.850 1.551 -2.188 60 HB2 CYS 9 HB2 CYS 9 -0.219 1.889 -3.476 61 HB3 CYS 9 HB3 CYS 9 -0.255 2.318 -1.773 62 H THR 10 H THR 10 -4.266 3.241 -1.684 63 HA THR 10 HA THR 10 -3.153 5.935 -1.412 64 HB THR 10 HB THR 10 -5.596 6.497 -0.803 65 HG1 THR 10 HG1 THR 10 -5.763 3.811 -1.554 66 HG21 THR 10 HG21 THR 10 -6.222 6.632 -3.174 67 HG22 THR 10 HG22 THR 10 -4.902 5.535 -3.580 68 HG23 THR 10 HG23 THR 10 -4.550 7.130 -2.916 69 H GLU 11 H GLU 11 -3.800 7.192 0.520 70 HA GLU 11 HA GLU 11 -2.679 6.254 2.843 71 HB2 GLU 11 HB2 GLU 11 -3.103 8.624 2.236 72 HB3 GLU 11 HB3 GLU 11 -4.796 8.391 2.640 73 HG2 GLU 11 HG2 GLU 11 -4.298 8.067 4.928 74 HG3 GLU 11 HG3 GLU 11 -2.569 7.956 4.603 75 H ILE 12 H ILE 12 -5.920 5.692 1.799 76 HA ILE 12 HA ILE 12 -6.585 4.493 4.392 77 HB ILE 12 HB ILE 12 -8.672 5.298 2.396 78 HG12 ILE 12 HG12 ILE 12 -7.393 7.364 2.706 79 HG13 ILE 12 HG13 ILE 12 -8.955 7.494 3.496 80 HG21 ILE 12 HG21 ILE 12 -10.077 5.512 4.389 81 HG22 ILE 12 HG22 ILE 12 -8.705 5.029 5.386 82 HG23 ILE 12 HG23 ILE 12 -9.380 3.902 4.211 83 HD11 ILE 12 HD11 ILE 12 -6.340 6.947 4.901 84 HD12 ILE 12 HD12 ILE 12 -7.910 7.190 5.667 85 HD13 ILE 12 HD13 ILE 12 -7.140 8.515 4.795 86 H SER 13 H SER 13 -5.882 3.750 1.146 87 HA SER 13 HA SER 13 -7.153 1.131 1.473 88 HB2 SER 13 HB2 SER 13 -7.056 2.712 -1.098 89 HB3 SER 13 HB3 SER 13 -7.642 1.057 -0.951 90 HG SER 13 HG SER 13 -8.719 3.297 0.419 91 H ILE 14 H ILE 14 -6.016 -0.615 1.043 92 HA ILE 14 HA ILE 14 -3.578 -0.501 -0.521 93 HB ILE 14 HB ILE 14 -2.169 -1.589 1.223 94 HG12 ILE 14 HG12 ILE 14 -3.065 -0.873 3.666 95 HG13 ILE 14 HG13 ILE 14 -4.607 -1.226 2.888 96 HG21 ILE 14 HG21 ILE 14 -1.902 0.764 0.763 97 HG22 ILE 14 HG22 ILE 14 -1.637 0.438 2.476 98 HG23 ILE 14 HG23 ILE 14 -3.155 1.158 1.941 99 HD11 ILE 14 HD11 ILE 14 -3.807 -3.462 2.323 100 HD12 ILE 14 HD12 ILE 14 -3.744 -3.170 4.061 101 HD13 ILE 14 HD13 ILE 14 -2.265 -3.106 3.100 102 HA PRO 15 HA PRO 15 -5.068 -4.656 -1.413 103 HB2 PRO 15 HB2 PRO 15 -3.041 -5.514 -2.986 104 HB3 PRO 15 HB3 PRO 15 -4.168 -4.259 -3.531 105 HG2 PRO 15 HG2 PRO 15 -1.415 -3.973 -2.427 106 HG3 PRO 15 HG3 PRO 15 -2.165 -3.169 -3.824 107 HD2 PRO 15 HD2 PRO 15 -1.940 -1.990 -1.382 108 HD3 PRO 15 HD3 PRO 15 -3.244 -1.620 -2.527 109 HA PRO 16 HA PRO 16 -2.896 -7.477 1.329 110 HB2 PRO 16 HB2 PRO 16 -2.568 -9.754 -0.434 111 HB3 PRO 16 HB3 PRO 16 -3.791 -9.505 0.822 112 HG2 PRO 16 HG2 PRO 16 -4.369 -9.586 -1.832 113 HG3 PRO 16 HG3 PRO 16 -5.327 -8.687 -0.641 114 HD2 PRO 16 HD2 PRO 16 -3.251 -7.682 -2.538 115 HD3 PRO 16 HD3 PRO 16 -4.823 -6.972 -2.107 116 H CYS 17 H CYS 17 -1.375 -8.077 -1.852 117 HA CYS 17 HA CYS 17 0.747 -8.520 -2.507 118 HB2 CYS 17 HB2 CYS 17 1.624 -6.376 -0.588 119 HB3 CYS 17 HB3 CYS 17 2.319 -6.793 -2.149 120 H CYS 18 H CYS 18 1.438 -10.473 -1.979 121 HA CYS 18 HA CYS 18 2.412 -11.019 0.718 122 HB2 CYS 18 HB2 CYS 18 1.825 -12.808 -1.636 123 HB3 CYS 18 HB3 CYS 18 2.588 -13.392 -0.162 124 H SER 19 H SER 19 3.551 -10.486 -2.491 125 HA SER 19 HA SER 19 6.317 -10.835 -1.561 126 HB2 SER 19 HB2 SER 19 5.193 -11.777 -4.207 127 HB3 SER 19 HB3 SER 19 6.918 -11.680 -3.852 128 HG SER 19 HG SER 19 6.626 -13.626 -3.106 129 H ASN 20 H ASN 20 4.022 -8.846 -2.902 130 HA ASN 20 HA ASN 20 5.952 -7.193 -4.352 131 HB2 ASN 20 HB2 ASN 20 2.949 -7.311 -4.298 132 HB3 ASN 20 HB3 ASN 20 3.791 -5.926 -4.973 133 HD21 ASN 20 HD21 ASN 20 5.625 -8.700 -5.450 134 HD22 ASN 20 HD22 ASN 20 5.119 -9.059 -7.062 135 H PHE 21 H PHE 21 4.820 -4.726 -4.130 136 HA PHE 21 HA PHE 21 5.137 -4.074 -1.279 137 HB2 PHE 21 HB2 PHE 21 6.359 -2.096 -1.910 138 HB3 PHE 21 HB3 PHE 21 7.089 -3.469 -2.715 139 HD1 PHE 21 HD1 PHE 21 7.627 -0.697 -3.418 140 HD2 PHE 21 HD2 PHE 21 4.612 -3.307 -4.908 141 HE1 PHE 21 HE1 PHE 21 7.574 0.576 -5.518 142 HE2 PHE 21 HE2 PHE 21 4.556 -2.032 -7.003 143 HZ PHE 21 HZ PHE 21 6.036 -0.093 -7.318 144 H CYS 22 H CYS 22 4.455 -1.633 -0.998 145 HA CYS 22 HA CYS 22 2.004 -1.002 -2.455 146 HB2 CYS 22 HB2 CYS 22 1.257 -2.155 -0.409 147 HB3 CYS 22 HB3 CYS 22 2.213 -1.050 0.572 148 H LEU 23 H LEU 23 2.388 0.932 -3.302 149 HA LEU 23 HA LEU 23 4.397 2.658 -2.179 150 HB2 LEU 23 HB2 LEU 23 2.736 2.715 -4.665 151 HB3 LEU 23 HB3 LEU 23 3.638 4.134 -4.178 152 HG LEU 23 HG LEU 23 4.732 1.418 -4.924 153 HD11 LEU 23 HD11 LEU 23 4.237 3.832 -6.350 154 HD12 LEU 23 HD12 LEU 23 4.942 2.324 -6.934 155 HD13 LEU 23 HD13 LEU 23 5.979 3.580 -6.260 156 HD21 LEU 23 HD21 LEU 23 6.246 1.949 -3.259 157 HD22 LEU 23 HD22 LEU 23 6.040 3.687 -3.473 158 HD23 LEU 23 HD23 LEU 23 6.982 2.761 -4.640 159 H ARG 24 H ARG 24 2.262 2.271 -0.503 160 HA ARG 24 HA ARG 24 0.587 4.630 -0.415 161 HB2 ARG 24 HB2 ARG 24 0.118 2.182 0.442 162 HB3 ARG 24 HB3 ARG 24 0.957 2.720 1.881 163 HG2 ARG 24 HG2 ARG 24 -1.356 4.311 0.836 164 HG3 ARG 24 HG3 ARG 24 -1.650 2.829 1.738 165 HD2 ARG 24 HD2 ARG 24 -1.657 4.297 3.476 166 HD3 ARG 24 HD3 ARG 24 0.070 3.963 3.425 167 HE ARG 24 HE ARG 24 -0.303 6.111 1.753 168 HH11 ARG 24 HH11 ARG 24 -0.913 5.468 5.152 169 HH12 ARG 24 HH12 ARG 24 -0.711 7.123 5.621 170 HH21 ARG 24 HH21 ARG 24 -0.065 8.278 2.389 171 HH22 ARG 24 HH22 ARG 24 -0.232 8.711 4.058 172 H TYR 25 H TYR 25 2.806 5.787 -0.612 173 HA TYR 25 HA TYR 25 4.547 6.060 1.577 174 HB2 TYR 25 HB2 TYR 25 4.127 7.373 -1.001 175 HB3 TYR 25 HB3 TYR 25 4.749 8.457 0.238 176 HD1 TYR 25 HD1 TYR 25 5.460 5.496 -1.803 177 HD2 TYR 25 HD2 TYR 25 6.959 8.130 1.184 178 HE1 TYR 25 HE1 TYR 25 7.725 4.608 -2.164 179 HE2 TYR 25 HE2 TYR 25 9.228 7.249 0.830 180 HH TYR 25 HH TYR 25 10.299 5.215 -0.040 181 H ALA 26 H ALA 26 4.883 7.909 2.964 182 HA ALA 26 HA ALA 26 2.450 8.871 4.153 183 HB1 ALA 26 HB1 ALA 26 3.899 9.886 5.822 184 HB2 ALA 26 HB2 ALA 26 5.313 9.517 4.835 185 HB3 ALA 26 HB3 ALA 26 4.356 8.209 5.529 186 H GLY 27 H GLY 27 1.407 10.278 2.861 187 HA2 GLY 27 HA2 GLY 27 1.256 12.776 2.711 188 HA3 GLY 27 HA3 GLY 27 2.861 12.701 1.998 189 H GLN 28 H GLN 28 2.053 10.172 0.566 190 HA GLN 28 HA GLN 28 0.798 11.484 -1.729 191 HB2 GLN 28 HB2 GLN 28 2.348 8.911 -1.439 192 HB3 GLN 28 HB3 GLN 28 1.508 9.350 -2.919 193 HG2 GLN 28 HG2 GLN 28 2.879 11.364 -3.104 194 HG3 GLN 28 HG3 GLN 28 3.720 10.928 -1.618 195 HE21 GLN 28 HE21 GLN 28 3.265 10.194 -4.982 196 HE22 GLN 28 HE22 GLN 28 4.635 9.155 -5.152 197 H LYS 29 H LYS 29 -0.918 10.539 -2.877 198 HA LYS 29 HA LYS 29 -2.459 8.474 -1.460 199 HB2 LYS 29 HB2 LYS 29 -3.447 11.135 -2.484 200 HB3 LYS 29 HB3 LYS 29 -4.538 9.788 -2.196 201 HG2 LYS 29 HG2 LYS 29 -3.864 9.743 0.153 202 HG3 LYS 29 HG3 LYS 29 -2.768 11.095 -0.137 203 HD2 LYS 29 HD2 LYS 29 -4.669 12.495 -0.785 204 HD3 LYS 29 HD3 LYS 29 -5.765 11.141 -0.496 205 HE2 LYS 29 HE2 LYS 29 -5.098 11.108 1.858 206 HE3 LYS 29 HE3 LYS 29 -4.003 12.459 1.567 207 HZ1 LYS 29 HZ1 LYS 29 -6.088 13.204 2.526 208 HZ2 LYS 29 HZ2 LYS 29 -6.955 12.525 1.241 209 HZ3 LYS 29 HZ3 LYS 29 -5.905 13.822 0.960 210 H SER 30 H SER 30 -0.729 8.006 -3.615 211 HA SER 30 HA SER 30 -2.553 6.857 -5.532 212 HB2 SER 30 HB2 SER 30 -0.515 8.914 -6.448 213 HB3 SER 30 HB3 SER 30 -1.448 7.871 -7.521 214 HG SER 30 HG SER 30 -3.324 8.883 -6.815 215 H GLY 31 H GLY 31 -1.134 5.461 -3.803 216 HA2 GLY 31 HA2 GLY 31 1.475 4.731 -4.776 217 HA3 GLY 31 HA3 GLY 31 0.590 3.953 -3.476 218 H THR 32 H THR 32 1.606 2.006 -4.608 219 HA THR 32 HA THR 32 -0.389 0.661 -6.078 220 HB THR 32 HB THR 32 0.373 1.991 -7.979 221 HG1 THR 32 HG1 THR 32 1.073 -0.766 -8.054 222 HG21 THR 32 HG21 THR 32 2.652 1.638 -8.931 223 HG22 THR 32 HG22 THR 32 3.094 0.776 -7.457 224 HG23 THR 32 HG23 THR 32 2.664 2.485 -7.384 225 H CYS 33 H CYS 33 -0.099 -1.446 -6.290 226 HA CYS 33 HA CYS 33 2.269 -2.669 -5.055 227 HB2 CYS 33 HB2 CYS 33 0.000 -3.179 -4.062 228 HB3 CYS 33 HB3 CYS 33 -0.426 -3.967 -5.575 229 H ALA 34 H ALA 34 3.671 -3.597 -6.395 230 HA ALA 34 HA ALA 34 2.862 -4.663 -8.966 231 HB1 ALA 34 HB1 ALA 34 4.133 -3.270 -10.282 232 HB2 ALA 34 HB2 ALA 34 5.186 -2.809 -8.949 233 HB3 ALA 34 HB3 ALA 34 3.552 -2.153 -9.048 234 H ASN 35 H ASN 35 5.782 -3.897 -7.121 235 HA ASN 35 HA ASN 35 6.543 -6.654 -6.838 236 HB2 ASN 35 HB2 ASN 35 7.783 -4.992 -8.960 237 HB3 ASN 35 HB3 ASN 35 8.895 -5.913 -7.956 238 HD21 ASN 35 HD21 ASN 35 6.299 -6.081 -10.258 239 HD22 ASN 35 HD22 ASN 35 6.480 -7.755 -10.645 240 H ARG 36 H ARG 36 8.209 -6.970 -5.345 241 HA ARG 36 HA ARG 36 8.834 -4.615 -3.718 242 HB2 ARG 36 HB2 ARG 36 7.762 -6.900 -2.888 243 HB3 ARG 36 HB3 ARG 36 9.446 -7.392 -2.806 244 HG2 ARG 36 HG2 ARG 36 9.918 -5.507 -1.316 245 HG3 ARG 36 HG3 ARG 36 8.220 -5.034 -1.389 246 HD2 ARG 36 HD2 ARG 36 7.580 -7.183 -0.411 247 HD3 ARG 36 HD3 ARG 36 9.277 -7.659 -0.343 248 HE ARG 36 HE ARG 36 8.985 -5.239 1.030 249 HH11 ARG 36 HH11 ARG 36 8.016 -8.594 1.403 250 HH12 ARG 36 HH12 ARG 36 7.966 -8.507 3.132 251 HH21 ARG 36 HH21 ARG 36 8.475 -6.557 4.201 252 HH22 ARG 36 HH22 ARG 36 8.914 -5.148 3.294 Start of MODEL 11 1 H PCA 1 H3 PCA 1 2.546 -14.491 -3.657 2 HA PCA 1 HA PCA 1 0.433 -15.450 -4.315 3 HB2 PCA 1 HB2 PCA 1 0.112 -15.705 -1.464 4 HB3 PCA 1 HB3 PCA 1 0.829 -16.855 -2.616 5 HG2 PCA 1 HG2 PCA 1 2.158 -15.149 -0.773 6 HG3 PCA 1 HG3 PCA 1 2.859 -16.308 -1.918 7 H CYS 2 H CYS 2 0.158 -12.519 -2.549 8 HA CYS 2 HA CYS 2 -2.768 -12.629 -2.804 9 HB2 CYS 2 HB2 CYS 2 -3.074 -11.520 -0.684 10 HB3 CYS 2 HB3 CYS 2 -2.102 -12.963 -0.436 11 H LYS 3 H LYS 3 0.026 -11.044 -3.689 12 HA LYS 3 HA LYS 3 -0.925 -8.346 -3.716 13 HB2 LYS 3 HB2 LYS 3 1.123 -8.549 -5.651 14 HB3 LYS 3 HB3 LYS 3 1.240 -7.887 -4.039 15 HG2 LYS 3 HG2 LYS 3 2.966 -9.444 -4.142 16 HG3 LYS 3 HG3 LYS 3 1.689 -10.297 -3.276 17 HD2 LYS 3 HD2 LYS 3 1.176 -11.644 -5.113 18 HD3 LYS 3 HD3 LYS 3 1.968 -10.553 -6.253 19 HE2 LYS 3 HE2 LYS 3 4.140 -11.168 -5.383 20 HE3 LYS 3 HE3 LYS 3 3.390 -12.180 -4.150 21 HZ1 LYS 3 HZ1 LYS 3 4.182 -13.507 -5.995 22 HZ2 LYS 3 HZ2 LYS 3 3.244 -12.616 -7.085 23 HZ3 LYS 3 HZ3 LYS 3 2.493 -13.579 -5.915 24 HA PRO 4 HA PRO 4 -3.106 -8.784 -7.613 25 HB2 PRO 4 HB2 PRO 4 -3.741 -6.043 -7.813 26 HB3 PRO 4 HB3 PRO 4 -4.702 -7.286 -7.001 27 HG2 PRO 4 HG2 PRO 4 -3.448 -5.132 -5.755 28 HG3 PRO 4 HG3 PRO 4 -4.085 -6.578 -4.953 29 HD2 PRO 4 HD2 PRO 4 -1.273 -5.939 -5.740 30 HD3 PRO 4 HD3 PRO 4 -1.885 -6.789 -4.306 31 H ASN 5 H ASN 5 -0.408 -6.685 -7.264 32 HA ASN 5 HA ASN 5 0.989 -5.552 -8.630 33 HB2 ASN 5 HB2 ASN 5 1.051 -7.244 -10.946 34 HB3 ASN 5 HB3 ASN 5 2.267 -7.039 -9.697 35 HD21 ASN 5 HD21 ASN 5 2.310 -8.486 -7.955 36 HD22 ASN 5 HD22 ASN 5 1.540 -10.030 -8.041 37 H GLY 6 H GLY 6 0.263 -3.692 -9.278 38 HA2 GLY 6 HA2 GLY 6 -0.152 -2.278 -11.184 39 HA3 GLY 6 HA3 GLY 6 -1.178 -3.545 -11.845 40 H ALA 7 H ALA 7 -1.482 -2.952 -8.479 41 HA ALA 7 HA ALA 7 -4.126 -1.754 -8.901 42 HB1 ALA 7 HB1 ALA 7 -2.941 -3.039 -6.442 43 HB2 ALA 7 HB2 ALA 7 -4.041 -3.809 -7.585 44 HB3 ALA 7 HB3 ALA 7 -4.596 -2.455 -6.602 45 H LYS 8 H LYS 8 -4.810 -0.221 -7.027 46 HA LYS 8 HA LYS 8 -2.776 1.867 -6.850 47 HB2 LYS 8 HB2 LYS 8 -5.696 1.792 -6.988 48 HB3 LYS 8 HB3 LYS 8 -5.076 2.940 -5.808 49 HG2 LYS 8 HG2 LYS 8 -3.976 4.196 -7.415 50 HG3 LYS 8 HG3 LYS 8 -3.982 2.877 -8.588 51 HD2 LYS 8 HD2 LYS 8 -6.384 3.097 -8.864 52 HD3 LYS 8 HD3 LYS 8 -6.430 4.358 -7.631 53 HE2 LYS 8 HE2 LYS 8 -5.020 5.782 -9.032 54 HE3 LYS 8 HE3 LYS 8 -4.955 4.517 -10.259 55 HZ1 LYS 8 HZ1 LYS 8 -7.412 5.921 -9.353 56 HZ2 LYS 8 HZ2 LYS 8 -7.349 4.710 -10.531 57 HZ3 LYS 8 HZ3 LYS 8 -6.597 6.199 -10.810 58 H CYS 9 H CYS 9 -2.191 2.878 -4.998 59 HA CYS 9 HA CYS 9 -2.975 1.671 -2.422 60 HB2 CYS 9 HB2 CYS 9 -0.317 1.886 -3.675 61 HB3 CYS 9 HB3 CYS 9 -0.370 2.499 -2.029 62 H THR 10 H THR 10 -4.430 3.408 -2.198 63 HA THR 10 HA THR 10 -3.449 6.129 -2.191 64 HB THR 10 HB THR 10 -5.827 6.638 -1.385 65 HG1 THR 10 HG1 THR 10 -5.941 4.105 -0.999 66 HG21 THR 10 HG21 THR 10 -6.771 6.344 -3.635 67 HG22 THR 10 HG22 THR 10 -5.437 5.266 -4.048 68 HG23 THR 10 HG23 THR 10 -5.122 6.966 -3.698 69 H GLU 11 H GLU 11 -3.985 7.573 -0.336 70 HA GLU 11 HA GLU 11 -2.573 6.870 1.958 71 HB2 GLU 11 HB2 GLU 11 -2.943 9.171 1.140 72 HB3 GLU 11 HB3 GLU 11 -4.626 9.063 1.628 73 HG2 GLU 11 HG2 GLU 11 -4.017 8.928 3.931 74 HG3 GLU 11 HG3 GLU 11 -2.307 8.816 3.521 75 H ILE 12 H ILE 12 -5.865 6.240 1.221 76 HA ILE 12 HA ILE 12 -6.396 5.444 3.990 77 HB ILE 12 HB ILE 12 -8.594 5.932 2.024 78 HG12 ILE 12 HG12 ILE 12 -7.296 8.011 1.887 79 HG13 ILE 12 HG13 ILE 12 -8.813 8.289 2.723 80 HG21 ILE 12 HG21 ILE 12 -9.174 4.880 4.097 81 HG22 ILE 12 HG22 ILE 12 -9.867 6.501 4.036 82 HG23 ILE 12 HG23 ILE 12 -8.429 6.193 5.010 83 HD11 ILE 12 HD11 ILE 12 -7.662 8.384 4.852 84 HD12 ILE 12 HD12 ILE 12 -6.918 9.509 3.715 85 HD13 ILE 12 HD13 ILE 12 -6.134 7.972 4.074 86 H SER 13 H SER 13 -5.931 4.229 0.821 87 HA SER 13 HA SER 13 -7.092 1.682 1.665 88 HB2 SER 13 HB2 SER 13 -7.458 2.888 -1.083 89 HB3 SER 13 HB3 SER 13 -7.950 1.260 -0.619 90 HG SER 13 HG SER 13 -9.711 2.636 -0.441 91 H ILE 14 H ILE 14 -6.084 -0.144 1.086 92 HA ILE 14 HA ILE 14 -3.823 -0.092 -0.716 93 HB ILE 14 HB ILE 14 -2.258 -1.143 0.951 94 HG12 ILE 14 HG12 ILE 14 -2.864 -0.187 3.394 95 HG13 ILE 14 HG13 ILE 14 -4.495 -0.512 2.814 96 HG21 ILE 14 HG21 ILE 14 -1.593 0.992 2.004 97 HG22 ILE 14 HG22 ILE 14 -3.101 1.699 1.423 98 HG23 ILE 14 HG23 ILE 14 -1.899 1.114 0.271 99 HD11 ILE 14 HD11 ILE 14 -3.611 -2.399 4.060 100 HD12 ILE 14 HD12 ILE 14 -2.241 -2.503 2.954 101 HD13 ILE 14 HD13 ILE 14 -3.873 -2.832 2.371 102 HA PRO 15 HA PRO 15 -5.328 -4.279 -1.376 103 HB2 PRO 15 HB2 PRO 15 -3.291 -5.200 -2.928 104 HB3 PRO 15 HB3 PRO 15 -4.471 -4.021 -3.528 105 HG2 PRO 15 HG2 PRO 15 -1.721 -3.561 -2.474 106 HG3 PRO 15 HG3 PRO 15 -2.498 -2.892 -3.925 107 HD2 PRO 15 HD2 PRO 15 -2.304 -1.497 -1.640 108 HD3 PRO 15 HD3 PRO 15 -3.692 -1.334 -2.733 109 HA PRO 16 HA PRO 16 -3.115 -6.987 1.452 110 HB2 PRO 16 HB2 PRO 16 -2.677 -9.292 -0.270 111 HB3 PRO 16 HB3 PRO 16 -3.891 -9.080 1.002 112 HG2 PRO 16 HG2 PRO 16 -4.531 -9.243 -1.619 113 HG3 PRO 16 HG3 PRO 16 -5.479 -8.308 -0.445 114 HD2 PRO 16 HD2 PRO 16 -3.429 -7.350 -2.401 115 HD3 PRO 16 HD3 PRO 16 -5.020 -6.658 -2.010 116 H CYS 17 H CYS 17 -1.490 -7.833 -1.635 117 HA CYS 17 HA CYS 17 0.667 -8.179 -2.204 118 HB2 CYS 17 HB2 CYS 17 1.433 -5.851 -0.468 119 HB3 CYS 17 HB3 CYS 17 2.111 -6.337 -2.016 120 H CYS 18 H CYS 18 1.473 -10.010 -1.530 121 HA CYS 18 HA CYS 18 2.373 -10.307 1.230 122 HB2 CYS 18 HB2 CYS 18 1.901 -12.280 -0.995 123 HB3 CYS 18 HB3 CYS 18 2.703 -12.732 0.505 124 H SER 19 H SER 19 3.608 -9.901 -1.968 125 HA SER 19 HA SER 19 6.340 -10.047 -0.900 126 HB2 SER 19 HB2 SER 19 5.474 -11.328 -3.498 127 HB3 SER 19 HB3 SER 19 7.146 -11.166 -2.958 128 HG SER 19 HG SER 19 5.617 -13.158 -2.453 129 H ASN 20 H ASN 20 4.051 -8.555 -2.954 130 HA ASN 20 HA ASN 20 5.953 -7.001 -4.468 131 HB2 ASN 20 HB2 ASN 20 2.953 -7.018 -4.269 132 HB3 ASN 20 HB3 ASN 20 3.797 -5.779 -5.177 133 HD21 ASN 20 HD21 ASN 20 4.864 -9.128 -4.974 134 HD22 ASN 20 HD22 ASN 20 4.551 -9.518 -6.628 135 H PHE 21 H PHE 21 4.928 -4.448 -4.491 136 HA PHE 21 HA PHE 21 5.365 -3.548 -1.721 137 HB2 PHE 21 HB2 PHE 21 6.517 -1.572 -2.648 138 HB3 PHE 21 HB3 PHE 21 7.325 -3.070 -3.069 139 HD1 PHE 21 HD1 PHE 21 7.953 -3.440 -5.244 140 HD2 PHE 21 HD2 PHE 21 4.908 -0.565 -4.482 141 HE1 PHE 21 HE1 PHE 21 8.041 -2.738 -7.595 142 HE2 PHE 21 HE2 PHE 21 4.990 0.134 -6.840 143 HZ PHE 21 HZ PHE 21 6.557 -0.947 -8.397 144 H CYS 22 H CYS 22 4.423 -1.571 -1.081 145 HA CYS 22 HA CYS 22 2.113 -0.725 -2.697 146 HB2 CYS 22 HB2 CYS 22 1.317 -1.867 -0.696 147 HB3 CYS 22 HB3 CYS 22 2.348 -0.866 0.321 148 H LEU 23 H LEU 23 2.420 1.228 -3.486 149 HA LEU 23 HA LEU 23 4.469 2.943 -2.391 150 HB2 LEU 23 HB2 LEU 23 2.800 2.972 -4.866 151 HB3 LEU 23 HB3 LEU 23 3.737 4.378 -4.416 152 HG LEU 23 HG LEU 23 4.773 1.621 -5.077 153 HD11 LEU 23 HD11 LEU 23 4.246 3.952 -6.620 154 HD12 LEU 23 HD12 LEU 23 4.910 2.403 -7.141 155 HD13 LEU 23 HD13 LEU 23 5.987 3.681 -6.580 156 HD21 LEU 23 HD21 LEU 23 6.337 2.224 -3.495 157 HD22 LEU 23 HD22 LEU 23 6.136 3.949 -3.790 158 HD23 LEU 23 HD23 LEU 23 7.037 2.959 -4.937 159 H ARG 24 H ARG 24 2.338 2.600 -0.699 160 HA ARG 24 HA ARG 24 0.666 4.967 -0.681 161 HB2 ARG 24 HB2 ARG 24 0.094 2.587 0.192 162 HB3 ARG 24 HB3 ARG 24 1.024 3.032 1.606 163 HG2 ARG 24 HG2 ARG 24 -1.272 4.741 0.697 164 HG3 ARG 24 HG3 ARG 24 -1.556 3.280 1.636 165 HD2 ARG 24 HD2 ARG 24 0.256 4.314 3.232 166 HD3 ARG 24 HD3 ARG 24 -0.208 5.821 2.446 167 HE ARG 24 HE ARG 24 -2.577 5.047 3.151 168 HH11 ARG 24 HH11 ARG 24 0.347 4.595 5.043 169 HH12 ARG 24 HH12 ARG 24 -0.492 4.614 6.559 170 HH21 ARG 24 HH21 ARG 24 -3.656 5.061 5.153 171 HH22 ARG 24 HH22 ARG 24 -2.752 4.877 6.619 172 H TYR 25 H TYR 25 3.722 3.967 0.514 173 HA TYR 25 HA TYR 25 5.342 4.832 1.820 174 HB2 TYR 25 HB2 TYR 25 4.098 7.344 0.733 175 HB3 TYR 25 HB3 TYR 25 5.506 7.399 1.788 176 HD1 TYR 25 HD1 TYR 25 4.269 6.572 -1.539 177 HD2 TYR 25 HD2 TYR 25 7.660 6.507 1.029 178 HE1 TYR 25 HE1 TYR 25 5.729 6.207 -3.485 179 HE2 TYR 25 HE2 TYR 25 9.129 6.138 -0.908 180 HH TYR 25 HH TYR 25 8.978 5.259 -3.194 181 H ALA 26 H ALA 26 3.543 7.649 2.724 182 HA ALA 26 HA ALA 26 2.793 6.537 5.317 183 HB1 ALA 26 HB1 ALA 26 4.490 9.008 5.046 184 HB2 ALA 26 HB2 ALA 26 5.044 7.440 5.634 185 HB3 ALA 26 HB3 ALA 26 3.842 8.351 6.549 186 H GLY 27 H GLY 27 2.653 9.154 3.016 187 HA2 GLY 27 HA2 GLY 27 -0.104 9.718 3.806 188 HA3 GLY 27 HA3 GLY 27 1.035 11.053 3.877 189 H GLN 28 H GLN 28 0.985 8.479 1.458 190 HA GLN 28 HA GLN 28 0.558 10.508 -0.620 191 HB2 GLN 28 HB2 GLN 28 1.856 7.794 -0.642 192 HB3 GLN 28 HB3 GLN 28 1.344 8.565 -2.136 193 HG2 GLN 28 HG2 GLN 28 3.129 9.999 -0.207 194 HG3 GLN 28 HG3 GLN 28 3.785 8.839 -1.361 195 HE21 GLN 28 HE21 GLN 28 2.238 11.924 -0.955 196 HE22 GLN 28 HE22 GLN 28 2.537 12.514 -2.551 197 H LYS 29 H LYS 29 -0.992 10.270 -2.203 198 HA LYS 29 HA LYS 29 -3.087 8.292 -1.628 199 HB2 LYS 29 HB2 LYS 29 -3.366 10.944 -1.457 200 HB3 LYS 29 HB3 LYS 29 -3.703 10.758 -3.173 201 HG2 LYS 29 HG2 LYS 29 -5.471 9.148 -2.638 202 HG3 LYS 29 HG3 LYS 29 -5.148 9.388 -0.920 203 HD2 LYS 29 HD2 LYS 29 -5.722 11.759 -1.147 204 HD3 LYS 29 HD3 LYS 29 -6.043 11.516 -2.864 205 HE2 LYS 29 HE2 LYS 29 -8.151 11.478 -1.809 206 HE3 LYS 29 HE3 LYS 29 -7.763 9.796 -2.160 207 HZ1 LYS 29 HZ1 LYS 29 -8.660 10.048 0.066 208 HZ2 LYS 29 HZ2 LYS 29 -7.430 11.135 0.472 209 HZ3 LYS 29 HZ3 LYS 29 -7.054 9.520 0.138 210 H SER 30 H SER 30 -0.662 8.158 -3.532 211 HA SER 30 HA SER 30 -2.153 7.123 -5.804 212 HB2 SER 30 HB2 SER 30 -0.661 8.301 -7.448 213 HB3 SER 30 HB3 SER 30 -1.733 9.384 -6.560 214 HG SER 30 HG SER 30 0.506 9.151 -5.166 215 H GLY 31 H GLY 31 -1.229 5.349 -4.286 216 HA2 GLY 31 HA2 GLY 31 1.526 4.676 -5.023 217 HA3 GLY 31 HA3 GLY 31 0.594 3.918 -3.740 218 H THR 32 H THR 32 1.861 2.129 -5.292 219 HA THR 32 HA THR 32 -0.328 0.849 -6.661 220 HB THR 32 HB THR 32 0.444 2.172 -8.527 221 HG1 THR 32 HG1 THR 32 1.052 -0.584 -8.587 222 HG21 THR 32 HG21 THR 32 2.720 2.696 -7.866 223 HG22 THR 32 HG22 THR 32 2.728 1.941 -9.459 224 HG23 THR 32 HG23 THR 32 3.192 1.005 -8.039 225 H CYS 33 H CYS 33 -0.318 -1.141 -5.995 226 HA CYS 33 HA CYS 33 2.006 -2.427 -4.932 227 HB2 CYS 33 HB2 CYS 33 -0.276 -2.892 -4.060 228 HB3 CYS 33 HB3 CYS 33 -0.668 -3.700 -5.572 229 H ALA 34 H ALA 34 3.531 -3.240 -6.060 230 HA ALA 34 HA ALA 34 3.103 -4.840 -8.438 231 HB1 ALA 34 HB1 ALA 34 4.786 -3.523 -9.727 232 HB2 ALA 34 HB2 ALA 34 4.719 -2.296 -8.461 233 HB3 ALA 34 HB3 ALA 34 3.283 -2.653 -9.419 234 H ASN 35 H ASN 35 5.293 -5.766 -9.193 235 HA ASN 35 HA ASN 35 6.614 -6.860 -6.884 236 HB2 ASN 35 HB2 ASN 35 6.855 -7.310 -9.847 237 HB3 ASN 35 HB3 ASN 35 8.035 -7.998 -8.737 238 HD21 ASN 35 HD21 ASN 35 4.772 -8.106 -9.882 239 HD22 ASN 35 HD22 ASN 35 4.322 -9.572 -9.088 240 H ARG 36 H ARG 36 8.800 -6.802 -6.384 241 HA ARG 36 HA ARG 36 10.090 -4.269 -7.010 242 HB2 ARG 36 HB2 ARG 36 11.669 -4.925 -5.157 243 HB3 ARG 36 HB3 ARG 36 9.994 -4.728 -4.676 244 HG2 ARG 36 HG2 ARG 36 9.719 -7.177 -4.698 245 HG3 ARG 36 HG3 ARG 36 11.422 -7.347 -5.126 246 HD2 ARG 36 HD2 ARG 36 12.058 -6.231 -3.046 247 HD3 ARG 36 HD3 ARG 36 10.356 -6.046 -2.621 248 HE ARG 36 HE ARG 36 10.946 -8.767 -3.099 249 HH11 ARG 36 HH11 ARG 36 11.480 -6.277 -0.680 250 HH12 ARG 36 HH12 ARG 36 11.609 -7.411 0.624 251 HH21 ARG 36 HH21 ARG 36 11.405 -9.647 0.227 252 HH22 ARG 36 HH22 ARG 36 11.119 -10.230 -1.378 Start of MODEL 12 1 H PCA 1 H3 PCA 1 1.804 -13.572 -3.698 2 HA PCA 1 HA PCA 1 0.218 -15.763 -4.939 3 HB2 PCA 1 HB2 PCA 1 0.388 -15.867 -2.109 4 HB3 PCA 1 HB3 PCA 1 1.110 -16.987 -3.286 5 HG2 PCA 1 HG2 PCA 1 2.422 -15.060 -1.680 6 HG3 PCA 1 HG3 PCA 1 3.123 -16.150 -2.889 7 H CYS 2 H CYS 2 0.264 -12.727 -3.325 8 HA CYS 2 HA CYS 2 -2.665 -12.775 -3.070 9 HB2 CYS 2 HB2 CYS 2 -1.064 -11.293 -1.020 10 HB3 CYS 2 HB3 CYS 2 -2.685 -11.969 -0.896 11 H LYS 3 H LYS 3 0.156 -11.178 -4.077 12 HA LYS 3 HA LYS 3 -0.769 -8.487 -4.042 13 HB2 LYS 3 HB2 LYS 3 1.214 -7.955 -5.340 14 HB3 LYS 3 HB3 LYS 3 1.641 -9.054 -4.039 15 HG2 LYS 3 HG2 LYS 3 0.994 -10.254 -6.667 16 HG3 LYS 3 HG3 LYS 3 2.513 -9.371 -6.522 17 HD2 LYS 3 HD2 LYS 3 3.145 -10.785 -4.618 18 HD3 LYS 3 HD3 LYS 3 1.627 -11.669 -4.773 19 HE2 LYS 3 HE2 LYS 3 3.254 -12.997 -5.846 20 HE3 LYS 3 HE3 LYS 3 2.340 -12.220 -7.137 21 HZ1 LYS 3 HZ1 LYS 3 4.714 -12.157 -7.572 22 HZ2 LYS 3 HZ2 LYS 3 4.988 -11.338 -6.119 23 HZ3 LYS 3 HZ3 LYS 3 4.114 -10.589 -7.356 24 HA PRO 4 HA PRO 4 -2.937 -8.704 -7.992 25 HB2 PRO 4 HB2 PRO 4 -3.625 -5.983 -8.017 26 HB3 PRO 4 HB3 PRO 4 -4.547 -7.277 -7.237 27 HG2 PRO 4 HG2 PRO 4 -3.258 -5.152 -5.941 28 HG3 PRO 4 HG3 PRO 4 -3.930 -6.604 -5.182 29 HD2 PRO 4 HD2 PRO 4 -1.103 -5.996 -5.924 30 HD3 PRO 4 HD3 PRO 4 -1.745 -6.917 -4.546 31 H ASN 5 H ASN 5 -0.287 -6.576 -7.428 32 HA ASN 5 HA ASN 5 1.134 -5.325 -8.656 33 HB2 ASN 5 HB2 ASN 5 1.164 -6.864 -11.114 34 HB3 ASN 5 HB3 ASN 5 2.444 -6.586 -9.947 35 HD21 ASN 5 HD21 ASN 5 3.026 -8.179 -8.616 36 HD22 ASN 5 HD22 ASN 5 2.277 -9.734 -8.550 37 H GLY 6 H GLY 6 0.621 -3.415 -9.310 38 HA2 GLY 6 HA2 GLY 6 0.163 -1.869 -11.061 39 HA3 GLY 6 HA3 GLY 6 -0.862 -3.077 -11.821 40 H ALA 7 H ALA 7 -1.299 -2.852 -8.454 41 HA ALA 7 HA ALA 7 -3.884 -1.529 -8.838 42 HB1 ALA 7 HB1 ALA 7 -2.842 -2.981 -6.413 43 HB2 ALA 7 HB2 ALA 7 -3.814 -3.714 -7.689 44 HB3 ALA 7 HB3 ALA 7 -4.496 -2.435 -6.686 45 H LYS 8 H LYS 8 -4.554 0.244 -7.594 46 HA LYS 8 HA LYS 8 -2.387 1.978 -6.751 47 HB2 LYS 8 HB2 LYS 8 -5.091 2.311 -7.739 48 HB3 LYS 8 HB3 LYS 8 -4.775 3.334 -6.343 49 HG2 LYS 8 HG2 LYS 8 -3.052 4.477 -7.418 50 HG3 LYS 8 HG3 LYS 8 -2.877 3.230 -8.657 51 HD2 LYS 8 HD2 LYS 8 -5.030 3.824 -9.600 52 HD3 LYS 8 HD3 LYS 8 -5.285 5.014 -8.322 53 HE2 LYS 8 HE2 LYS 8 -3.340 6.274 -9.109 54 HE3 LYS 8 HE3 LYS 8 -3.082 5.082 -10.382 55 HZ1 LYS 8 HZ1 LYS 8 -4.244 7.026 -11.216 56 HZ2 LYS 8 HZ2 LYS 8 -5.485 6.805 -10.088 57 HZ3 LYS 8 HZ3 LYS 8 -5.238 5.660 -11.309 58 H CYS 9 H CYS 9 -2.059 2.832 -4.795 59 HA CYS 9 HA CYS 9 -3.552 1.698 -2.509 60 HB2 CYS 9 HB2 CYS 9 -0.683 2.559 -2.841 61 HB3 CYS 9 HB3 CYS 9 -1.410 2.415 -1.251 62 H THR 10 H THR 10 -4.145 3.083 -0.830 63 HA THR 10 HA THR 10 -3.708 5.951 -1.168 64 HB THR 10 HB THR 10 -6.497 5.298 -0.450 65 HG1 THR 10 HG1 THR 10 -5.365 4.409 -2.819 66 HG21 THR 10 HG21 THR 10 -5.241 7.249 -2.385 67 HG22 THR 10 HG22 THR 10 -5.690 7.593 -0.715 68 HG23 THR 10 HG23 THR 10 -6.937 7.224 -1.906 69 H GLU 11 H GLU 11 -4.502 7.189 0.753 70 HA GLU 11 HA GLU 11 -3.324 6.412 3.109 71 HB2 GLU 11 HB2 GLU 11 -5.725 8.229 2.906 72 HB3 GLU 11 HB3 GLU 11 -4.550 8.196 4.213 73 HG2 GLU 11 HG2 GLU 11 -2.814 8.826 2.517 74 HG3 GLU 11 HG3 GLU 11 -4.135 9.086 1.380 75 H ILE 12 H ILE 12 -6.539 5.692 2.041 76 HA ILE 12 HA ILE 12 -7.037 4.183 4.510 77 HB ILE 12 HB ILE 12 -9.442 4.711 2.977 78 HG12 ILE 12 HG12 ILE 12 -8.219 6.851 2.437 79 HG13 ILE 12 HG13 ILE 12 -9.722 7.074 3.311 80 HG21 ILE 12 HG21 ILE 12 -9.431 3.834 5.208 81 HG22 ILE 12 HG22 ILE 12 -10.281 5.379 5.171 82 HG23 ILE 12 HG23 ILE 12 -8.640 5.290 5.811 83 HD11 ILE 12 HD11 ILE 12 -6.979 7.180 4.565 84 HD12 ILE 12 HD12 ILE 12 -8.514 7.554 5.348 85 HD13 ILE 12 HD13 ILE 12 -7.914 8.585 4.050 86 H SER 13 H SER 13 -6.104 3.625 1.419 87 HA SER 13 HA SER 13 -7.516 1.061 1.354 88 HB2 SER 13 HB2 SER 13 -7.128 2.862 -1.041 89 HB3 SER 13 HB3 SER 13 -7.775 1.222 -1.100 90 HG SER 13 HG SER 13 -8.935 3.234 0.510 91 H ILE 14 H ILE 14 -6.341 -0.667 0.949 92 HA ILE 14 HA ILE 14 -3.834 -0.524 -0.488 93 HB ILE 14 HB ILE 14 -2.510 -1.710 1.253 94 HG12 ILE 14 HG12 ILE 14 -3.492 -1.076 3.692 95 HG13 ILE 14 HG13 ILE 14 -4.999 -1.396 2.837 96 HG21 ILE 14 HG21 ILE 14 -3.460 1.023 2.057 97 HG22 ILE 14 HG22 ILE 14 -2.174 0.648 0.907 98 HG23 ILE 14 HG23 ILE 14 -1.978 0.244 2.613 99 HD11 ILE 14 HD11 ILE 14 -2.665 -3.283 3.075 100 HD12 ILE 14 HD12 ILE 14 -4.167 -3.607 2.211 101 HD13 ILE 14 HD13 ILE 14 -4.188 -3.389 3.960 102 HA PRO 15 HA PRO 15 -5.363 -4.613 -1.574 103 HB2 PRO 15 HB2 PRO 15 -3.302 -5.445 -3.121 104 HB3 PRO 15 HB3 PRO 15 -4.410 -4.168 -3.656 105 HG2 PRO 15 HG2 PRO 15 -1.679 -3.934 -2.492 106 HG3 PRO 15 HG3 PRO 15 -2.401 -3.075 -3.870 107 HD2 PRO 15 HD2 PRO 15 -2.205 -1.988 -1.380 108 HD3 PRO 15 HD3 PRO 15 -3.479 -1.558 -2.537 109 HA PRO 16 HA PRO 16 -3.312 -7.548 1.141 110 HB2 PRO 16 HB2 PRO 16 -2.761 -9.698 -0.748 111 HB3 PRO 16 HB3 PRO 16 -4.032 -9.607 0.484 112 HG2 PRO 16 HG2 PRO 16 -4.571 -9.552 -2.157 113 HG3 PRO 16 HG3 PRO 16 -5.558 -8.696 -0.954 114 HD2 PRO 16 HD2 PRO 16 -3.410 -7.620 -2.738 115 HD3 PRO 16 HD3 PRO 16 -5.019 -6.947 -2.384 116 H CYS 17 H CYS 17 -1.516 -7.996 -1.924 117 HA CYS 17 HA CYS 17 0.674 -8.388 -2.383 118 HB2 CYS 17 HB2 CYS 17 1.326 -6.143 -0.500 119 HB3 CYS 17 HB3 CYS 17 2.083 -6.546 -2.035 120 H CYS 18 H CYS 18 1.280 -10.339 -1.657 121 HA CYS 18 HA CYS 18 2.123 -10.683 1.108 122 HB2 CYS 18 HB2 CYS 18 1.496 -12.530 -1.147 123 HB3 CYS 18 HB3 CYS 18 2.555 -13.104 0.136 124 H SER 19 H SER 19 3.529 -10.099 -1.962 125 HA SER 19 HA SER 19 6.208 -10.362 -0.792 126 HB2 SER 19 HB2 SER 19 5.488 -11.378 -3.553 127 HB3 SER 19 HB3 SER 19 7.103 -11.365 -2.845 128 HG SER 19 HG SER 19 6.019 -13.406 -2.659 129 H ASN 20 H ASN 20 3.983 -8.691 -2.743 130 HA ASN 20 HA ASN 20 5.962 -7.022 -4.053 131 HB2 ASN 20 HB2 ASN 20 2.962 -7.204 -4.166 132 HB3 ASN 20 HB3 ASN 20 3.826 -5.875 -4.924 133 HD21 ASN 20 HD21 ASN 20 5.077 -9.156 -4.756 134 HD22 ASN 20 HD22 ASN 20 4.956 -9.485 -6.448 135 H PHE 21 H PHE 21 4.934 -4.543 -4.091 136 HA PHE 21 HA PHE 21 4.942 -3.717 -1.264 137 HB2 PHE 21 HB2 PHE 21 6.185 -1.707 -1.962 138 HB3 PHE 21 HB3 PHE 21 7.066 -3.180 -2.330 139 HD1 PHE 21 HD1 PHE 21 5.013 -0.474 -3.847 140 HD2 PHE 21 HD2 PHE 21 7.751 -3.659 -4.512 141 HE1 PHE 21 HE1 PHE 21 5.369 0.310 -6.153 142 HE2 PHE 21 HE2 PHE 21 8.109 -2.881 -6.817 143 HZ PHE 21 HZ PHE 21 6.919 -0.890 -7.639 144 H CYS 22 H CYS 22 3.804 -1.857 -0.690 145 HA CYS 22 HA CYS 22 1.793 -0.935 -2.635 146 HB2 CYS 22 HB2 CYS 22 0.598 -2.175 -0.971 147 HB3 CYS 22 HB3 CYS 22 1.528 -1.453 0.335 148 H LEU 23 H LEU 23 2.289 1.049 -3.255 149 HA LEU 23 HA LEU 23 4.095 2.686 -1.750 150 HB2 LEU 23 HB2 LEU 23 2.730 2.944 -4.393 151 HB3 LEU 23 HB3 LEU 23 3.532 4.330 -3.691 152 HG LEU 23 HG LEU 23 4.821 1.691 -4.409 153 HD11 LEU 23 HD11 LEU 23 5.009 2.571 -6.434 154 HD12 LEU 23 HD12 LEU 23 6.009 3.850 -5.747 155 HD13 LEU 23 HD13 LEU 23 4.267 4.077 -5.896 156 HD21 LEU 23 HD21 LEU 23 5.858 4.101 -2.959 157 HD22 LEU 23 HD22 LEU 23 6.939 3.191 -4.013 158 HD23 LEU 23 HD23 LEU 23 6.160 2.390 -2.649 159 H ARG 24 H ARG 24 2.148 2.345 -0.107 160 HA ARG 24 HA ARG 24 0.322 4.623 -0.115 161 HB2 ARG 24 HB2 ARG 24 -0.111 2.118 0.672 162 HB3 ARG 24 HB3 ARG 24 0.567 2.704 2.179 163 HG2 ARG 24 HG2 ARG 24 -1.720 4.148 0.878 164 HG3 ARG 24 HG3 ARG 24 -2.001 2.704 1.844 165 HD2 ARG 24 HD2 ARG 24 -2.268 4.372 3.410 166 HD3 ARG 24 HD3 ARG 24 -0.576 3.944 3.639 167 HE ARG 24 HE ARG 24 -0.513 5.968 1.814 168 HH11 ARG 24 HH11 ARG 24 -1.860 5.658 5.043 169 HH12 ARG 24 HH12 ARG 24 -1.668 7.339 5.410 170 HH21 ARG 24 HH21 ARG 24 -0.286 8.172 2.313 171 HH22 ARG 24 HH22 ARG 24 -0.779 8.759 3.866 172 H TYR 25 H TYR 25 2.680 5.663 -0.178 173 HA TYR 25 HA TYR 25 4.145 5.938 2.223 174 HB2 TYR 25 HB2 TYR 25 4.663 6.504 -0.352 175 HB3 TYR 25 HB3 TYR 25 4.265 8.120 0.220 176 HD1 TYR 25 HD1 TYR 25 5.730 9.296 1.732 177 HD2 TYR 25 HD2 TYR 25 6.610 5.306 0.547 178 HE1 TYR 25 HE1 TYR 25 8.002 9.535 2.637 179 HE2 TYR 25 HE2 TYR 25 8.885 5.534 1.450 180 HH TYR 25 HH TYR 25 10.486 7.321 1.977 181 H ALA 26 H ALA 26 4.450 7.914 3.480 182 HA ALA 26 HA ALA 26 1.998 9.015 4.408 183 HB1 ALA 26 HB1 ALA 26 4.810 9.865 5.056 184 HB2 ALA 26 HB2 ALA 26 3.905 8.592 5.875 185 HB3 ALA 26 HB3 ALA 26 3.356 10.265 5.972 186 H GLY 27 H GLY 27 4.181 9.992 1.960 187 HA2 GLY 27 HA2 GLY 27 3.019 12.706 1.893 188 HA3 GLY 27 HA3 GLY 27 4.587 12.279 1.223 189 H GLN 28 H GLN 28 2.130 9.971 0.685 190 HA GLN 28 HA GLN 28 1.542 11.045 -1.990 191 HB2 GLN 28 HB2 GLN 28 2.436 8.253 -1.279 192 HB3 GLN 28 HB3 GLN 28 1.602 8.618 -2.783 193 HG2 GLN 28 HG2 GLN 28 3.396 10.188 -3.378 194 HG3 GLN 28 HG3 GLN 28 4.238 9.768 -1.888 195 HE21 GLN 28 HE21 GLN 28 5.203 7.747 -1.696 196 HE22 GLN 28 HE22 GLN 28 5.511 6.741 -3.067 197 H LYS 29 H LYS 29 -0.430 10.351 -2.918 198 HA LYS 29 HA LYS 29 -2.359 9.195 -1.013 199 HB2 LYS 29 HB2 LYS 29 -2.681 11.541 -2.879 200 HB3 LYS 29 HB3 LYS 29 -4.068 10.669 -2.242 201 HG2 LYS 29 HG2 LYS 29 -3.345 11.199 0.039 202 HG3 LYS 29 HG3 LYS 29 -1.970 12.093 -0.614 203 HD2 LYS 29 HD2 LYS 29 -3.502 13.625 -1.748 204 HD3 LYS 29 HD3 LYS 29 -4.879 12.725 -1.112 205 HE2 LYS 29 HE2 LYS 29 -4.173 13.269 1.170 206 HE3 LYS 29 HE3 LYS 29 -2.803 14.174 0.528 207 HZ1 LYS 29 HZ1 LYS 29 -4.631 15.636 1.111 208 HZ2 LYS 29 HZ2 LYS 29 -5.667 14.809 0.060 209 HZ3 LYS 29 HZ3 LYS 29 -4.353 15.678 -0.558 210 H SER 30 H SER 30 -0.696 8.315 -3.554 211 HA SER 30 HA SER 30 -2.674 6.489 -4.544 212 HB2 SER 30 HB2 SER 30 -1.546 8.572 -6.444 213 HB3 SER 30 HB3 SER 30 -2.431 7.131 -6.947 214 HG SER 30 HG SER 30 -3.531 9.348 -6.511 215 H GLY 31 H GLY 31 -1.300 4.897 -3.847 216 HA2 GLY 31 HA2 GLY 31 1.411 4.799 -4.950 217 HA3 GLY 31 HA3 GLY 31 0.784 3.785 -3.663 218 H THR 32 H THR 32 1.875 2.047 -5.018 219 HA THR 32 HA THR 32 -0.130 0.821 -6.677 220 HB THR 32 HB THR 32 0.818 2.157 -8.421 221 HG1 THR 32 HG1 THR 32 1.344 -0.569 -8.394 222 HG21 THR 32 HG21 THR 32 2.947 2.802 -7.465 223 HG22 THR 32 HG22 THR 32 3.226 2.050 -9.036 224 HG23 THR 32 HG23 THR 32 3.532 1.141 -7.557 225 H CYS 33 H CYS 33 -0.201 -1.167 -5.913 226 HA CYS 33 HA CYS 33 2.056 -2.485 -4.767 227 HB2 CYS 33 HB2 CYS 33 -0.252 -3.018 -4.028 228 HB3 CYS 33 HB3 CYS 33 -0.573 -3.753 -5.595 229 H ALA 34 H ALA 34 3.643 -3.223 -5.825 230 HA ALA 34 HA ALA 34 3.388 -4.657 -8.342 231 HB1 ALA 34 HB1 ALA 34 3.768 -2.410 -9.084 232 HB2 ALA 34 HB2 ALA 34 5.280 -3.301 -9.277 233 HB3 ALA 34 HB3 ALA 34 5.074 -2.194 -7.920 234 H ASN 35 H ASN 35 5.527 -5.711 -8.894 235 HA ASN 35 HA ASN 35 6.731 -6.690 -6.412 236 HB2 ASN 35 HB2 ASN 35 7.632 -8.547 -7.946 237 HB3 ASN 35 HB3 ASN 35 5.911 -8.538 -7.598 238 HD21 ASN 35 HD21 ASN 35 4.542 -8.612 -9.251 239 HD22 ASN 35 HD22 ASN 35 4.961 -8.387 -10.913 240 H ARG 36 H ARG 36 8.834 -6.602 -5.939 241 HA ARG 36 HA ARG 36 10.499 -4.845 -7.566 242 HB2 ARG 36 HB2 ARG 36 10.466 -5.725 -4.747 243 HB3 ARG 36 HB3 ARG 36 12.062 -5.475 -5.438 244 HG2 ARG 36 HG2 ARG 36 11.472 -3.197 -6.034 245 HG3 ARG 36 HG3 ARG 36 9.843 -3.442 -5.405 246 HD2 ARG 36 HD2 ARG 36 10.765 -3.844 -3.174 247 HD3 ARG 36 HD3 ARG 36 12.394 -3.598 -3.805 248 HE ARG 36 HE ARG 36 10.876 -1.335 -4.418 249 HH11 ARG 36 HH11 ARG 36 12.157 -2.919 -1.556 250 HH12 ARG 36 HH12 ARG 36 12.270 -1.446 -0.652 251 HH21 ARG 36 HH21 ARG 36 11.634 0.532 -1.591 252 HH22 ARG 36 HH22 ARG 36 11.033 0.580 -3.214 Start of MODEL 13 1 H PCA 1 H3 PCA 1 1.710 -13.526 -3.601 2 HA PCA 1 HA PCA 1 0.112 -15.551 -5.084 3 HB2 PCA 1 HB2 PCA 1 0.185 -15.904 -2.266 4 HB3 PCA 1 HB3 PCA 1 0.905 -16.944 -3.516 5 HG2 PCA 1 HG2 PCA 1 2.238 -15.234 -1.709 6 HG3 PCA 1 HG3 PCA 1 2.934 -16.204 -3.020 7 H CYS 2 H CYS 2 0.174 -12.655 -3.244 8 HA CYS 2 HA CYS 2 -2.761 -12.696 -3.005 9 HB2 CYS 2 HB2 CYS 2 -1.120 -11.244 -0.964 10 HB3 CYS 2 HB3 CYS 2 -2.747 -11.899 -0.825 11 H LYS 3 H LYS 3 0.051 -11.075 -4.009 12 HA LYS 3 HA LYS 3 -1.011 -8.408 -4.024 13 HB2 LYS 3 HB2 LYS 3 1.130 -8.303 -5.744 14 HB3 LYS 3 HB3 LYS 3 1.208 -8.010 -4.023 15 HG2 LYS 3 HG2 LYS 3 2.960 -9.494 -4.500 16 HG3 LYS 3 HG3 LYS 3 1.706 -10.483 -3.754 17 HD2 LYS 3 HD2 LYS 3 1.074 -11.421 -5.829 18 HD3 LYS 3 HD3 LYS 3 1.975 -10.209 -6.739 19 HE2 LYS 3 HE2 LYS 3 4.071 -11.132 -5.952 20 HE3 LYS 3 HE3 LYS 3 3.210 -12.289 -4.938 21 HZ1 LYS 3 HZ1 LYS 3 3.976 -13.306 -6.989 22 HZ2 LYS 3 HZ2 LYS 3 3.109 -12.178 -7.905 23 HZ3 LYS 3 HZ3 LYS 3 2.285 -13.291 -6.934 24 HA PRO 4 HA PRO 4 -2.805 -8.750 -8.116 25 HB2 PRO 4 HB2 PRO 4 -3.424 -5.991 -8.250 26 HB3 PRO 4 HB3 PRO 4 -4.453 -7.269 -7.584 27 HG2 PRO 4 HG2 PRO 4 -3.346 -5.189 -6.119 28 HG3 PRO 4 HG3 PRO 4 -3.979 -6.701 -5.449 29 HD2 PRO 4 HD2 PRO 4 -1.143 -5.956 -6.070 30 HD3 PRO 4 HD3 PRO 4 -1.802 -6.832 -4.671 31 H ASN 5 H ASN 5 -0.114 -6.721 -7.465 32 HA ASN 5 HA ASN 5 1.351 -5.477 -8.668 33 HB2 ASN 5 HB2 ASN 5 1.802 -6.989 -10.996 34 HB3 ASN 5 HB3 ASN 5 2.728 -7.019 -9.505 35 HD21 ASN 5 HD21 ASN 5 2.416 -8.690 -8.046 36 HD22 ASN 5 HD22 ASN 5 1.604 -10.152 -8.480 37 H GLY 6 H GLY 6 0.394 -3.654 -9.199 38 HA2 GLY 6 HA2 GLY 6 0.212 -2.211 -11.193 39 HA3 GLY 6 HA3 GLY 6 -0.817 -3.457 -11.886 40 H ALA 7 H ALA 7 -1.267 -2.973 -8.536 41 HA ALA 7 HA ALA 7 -3.849 -1.679 -9.036 42 HB1 ALA 7 HB1 ALA 7 -2.791 -3.055 -6.569 43 HB2 ALA 7 HB2 ALA 7 -3.882 -3.753 -7.769 44 HB3 ALA 7 HB3 ALA 7 -4.420 -2.409 -6.764 45 H LYS 8 H LYS 8 -4.552 -0.207 -7.046 46 HA LYS 8 HA LYS 8 -2.375 1.725 -6.617 47 HB2 LYS 8 HB2 LYS 8 -5.151 2.008 -7.464 48 HB3 LYS 8 HB3 LYS 8 -4.714 3.099 -6.156 49 HG2 LYS 8 HG2 LYS 8 -3.245 4.275 -7.438 50 HG3 LYS 8 HG3 LYS 8 -2.863 2.891 -8.465 51 HD2 LYS 8 HD2 LYS 8 -4.978 3.077 -9.594 52 HD3 LYS 8 HD3 LYS 8 -5.495 4.356 -8.494 53 HE2 LYS 8 HE2 LYS 8 -3.697 5.795 -9.329 54 HE3 LYS 8 HE3 LYS 8 -3.180 4.514 -10.423 55 HZ1 LYS 8 HZ1 LYS 8 -5.817 5.878 -10.482 56 HZ2 LYS 8 HZ2 LYS 8 -5.324 4.648 -11.532 57 HZ3 LYS 8 HZ3 LYS 8 -4.542 6.148 -11.561 58 H CYS 9 H CYS 9 -2.114 2.744 -4.706 59 HA CYS 9 HA CYS 9 -3.489 1.620 -2.332 60 HB2 CYS 9 HB2 CYS 9 -0.643 2.571 -2.731 61 HB3 CYS 9 HB3 CYS 9 -1.340 2.304 -1.142 62 H THR 10 H THR 10 -3.957 3.078 -0.637 63 HA THR 10 HA THR 10 -3.514 5.922 -1.046 64 HB THR 10 HB THR 10 -6.023 6.321 -0.503 65 HG1 THR 10 HG1 THR 10 -5.961 3.625 -1.001 66 HG21 THR 10 HG21 THR 10 -5.164 5.383 -3.242 67 HG22 THR 10 HG22 THR 10 -4.957 7.008 -2.588 68 HG23 THR 10 HG23 THR 10 -6.576 6.381 -2.894 69 H GLU 11 H GLU 11 -4.292 7.214 0.827 70 HA GLU 11 HA GLU 11 -3.228 6.330 3.238 71 HB2 GLU 11 HB2 GLU 11 -5.365 8.445 3.022 72 HB3 GLU 11 HB3 GLU 11 -4.104 8.318 4.237 73 HG2 GLU 11 HG2 GLU 11 -2.448 8.661 2.375 74 HG3 GLU 11 HG3 GLU 11 -3.824 9.063 1.348 75 H ILE 12 H ILE 12 -6.331 5.705 1.943 76 HA ILE 12 HA ILE 12 -7.244 4.632 4.518 77 HB ILE 12 HB ILE 12 -9.371 4.970 2.578 78 HG12 ILE 12 HG12 ILE 12 -7.985 6.971 1.922 79 HG13 ILE 12 HG13 ILE 12 -9.585 7.365 2.522 80 HG21 ILE 12 HG21 ILE 12 -10.497 5.983 4.494 81 HG22 ILE 12 HG22 ILE 12 -8.975 5.954 5.385 82 HG23 ILE 12 HG23 ILE 12 -9.735 4.442 4.889 83 HD11 ILE 12 HD11 ILE 12 -8.703 8.199 4.565 84 HD12 ILE 12 HD12 ILE 12 -7.719 8.877 3.269 85 HD13 ILE 12 HD13 ILE 12 -7.107 7.530 4.228 86 H SER 13 H SER 13 -6.288 3.724 1.360 87 HA SER 13 HA SER 13 -7.490 1.092 1.796 88 HB2 SER 13 HB2 SER 13 -7.509 2.547 -0.852 89 HB3 SER 13 HB3 SER 13 -8.015 0.875 -0.612 90 HG SER 13 HG SER 13 -9.204 2.733 1.055 91 H ILE 14 H ILE 14 -6.396 -0.666 1.111 92 HA ILE 14 HA ILE 14 -3.918 -0.434 -0.351 93 HB ILE 14 HB ILE 14 -2.572 -1.683 1.356 94 HG12 ILE 14 HG12 ILE 14 -3.494 -1.025 3.808 95 HG13 ILE 14 HG13 ILE 14 -5.026 -1.297 2.983 96 HG21 ILE 14 HG21 ILE 14 -1.976 0.269 2.686 97 HG22 ILE 14 HG22 ILE 14 -3.462 1.067 2.167 98 HG23 ILE 14 HG23 ILE 14 -2.213 0.673 0.984 99 HD11 ILE 14 HD11 ILE 14 -4.251 -3.313 4.096 100 HD12 ILE 14 HD12 ILE 14 -2.751 -3.259 3.172 101 HD13 ILE 14 HD13 ILE 14 -4.285 -3.534 2.346 102 HA PRO 15 HA PRO 15 -5.341 -4.518 -1.578 103 HB2 PRO 15 HB2 PRO 15 -3.180 -5.285 -3.037 104 HB3 PRO 15 HB3 PRO 15 -4.305 -4.039 -3.609 105 HG2 PRO 15 HG2 PRO 15 -1.635 -3.724 -2.326 106 HG3 PRO 15 HG3 PRO 15 -2.334 -2.868 -3.717 107 HD2 PRO 15 HD2 PRO 15 -2.261 -1.815 -1.221 108 HD3 PRO 15 HD3 PRO 15 -3.521 -1.422 -2.409 109 HA PRO 16 HA PRO 16 -3.373 -7.485 1.167 110 HB2 PRO 16 HB2 PRO 16 -2.947 -9.649 -0.736 111 HB3 PRO 16 HB3 PRO 16 -4.194 -9.510 0.513 112 HG2 PRO 16 HG2 PRO 16 -4.763 -9.424 -2.122 113 HG3 PRO 16 HG3 PRO 16 -5.705 -8.543 -0.901 114 HD2 PRO 16 HD2 PRO 16 -3.549 -7.524 -2.713 115 HD3 PRO 16 HD3 PRO 16 -5.125 -6.798 -2.322 116 H CYS 17 H CYS 17 -1.679 -8.136 -1.917 117 HA CYS 17 HA CYS 17 0.473 -8.565 -2.436 118 HB2 CYS 17 HB2 CYS 17 1.247 -6.265 -0.667 119 HB3 CYS 17 HB3 CYS 17 1.935 -6.742 -2.215 120 H CYS 18 H CYS 18 1.259 -10.401 -1.798 121 HA CYS 18 HA CYS 18 2.205 -10.721 0.953 122 HB2 CYS 18 HB2 CYS 18 1.431 -12.630 -1.217 123 HB3 CYS 18 HB3 CYS 18 2.519 -13.171 0.058 124 H SER 19 H SER 19 3.390 -10.087 -2.181 125 HA SER 19 HA SER 19 6.132 -10.492 -1.229 126 HB2 SER 19 HB2 SER 19 5.132 -11.426 -3.924 127 HB3 SER 19 HB3 SER 19 6.824 -11.398 -3.432 128 HG SER 19 HG SER 19 6.440 -12.986 -1.980 129 H ASN 20 H ASN 20 3.876 -8.704 -3.109 130 HA ASN 20 HA ASN 20 5.891 -7.018 -4.349 131 HB2 ASN 20 HB2 ASN 20 2.876 -6.993 -4.436 132 HB3 ASN 20 HB3 ASN 20 3.862 -5.780 -5.230 133 HD21 ASN 20 HD21 ASN 20 3.078 -6.349 -7.250 134 HD22 ASN 20 HD22 ASN 20 3.562 -7.801 -8.053 135 H PHE 21 H PHE 21 4.852 -4.496 -4.255 136 HA PHE 21 HA PHE 21 4.918 -3.825 -1.388 137 HB2 PHE 21 HB2 PHE 21 6.151 -1.782 -1.971 138 HB3 PHE 21 HB3 PHE 21 7.024 -3.218 -2.470 139 HD1 PHE 21 HD1 PHE 21 7.862 -3.360 -4.613 140 HD2 PHE 21 HD2 PHE 21 4.769 -0.546 -3.822 141 HE1 PHE 21 HE1 PHE 21 8.183 -2.394 -6.846 142 HE2 PHE 21 HE2 PHE 21 5.082 0.420 -6.065 143 HZ PHE 21 HZ PHE 21 6.792 -0.500 -7.577 144 H CYS 22 H CYS 22 3.802 -1.964 -0.703 145 HA CYS 22 HA CYS 22 1.722 -1.005 -2.557 146 HB2 CYS 22 HB2 CYS 22 0.648 -2.342 -0.846 147 HB3 CYS 22 HB3 CYS 22 1.533 -1.510 0.425 148 H LEU 23 H LEU 23 2.236 0.964 -3.158 149 HA LEU 23 HA LEU 23 4.038 2.594 -1.651 150 HB2 LEU 23 HB2 LEU 23 2.709 2.771 -4.302 151 HB3 LEU 23 HB3 LEU 23 3.365 4.238 -3.611 152 HG LEU 23 HG LEU 23 4.922 1.707 -4.195 153 HD11 LEU 23 HD11 LEU 23 4.620 4.315 -5.641 154 HD12 LEU 23 HD12 LEU 23 4.456 2.672 -6.260 155 HD13 LEU 23 HD13 LEU 23 6.048 3.302 -5.847 156 HD21 LEU 23 HD21 LEU 23 5.675 4.293 -2.879 157 HD22 LEU 23 HD22 LEU 23 6.862 3.446 -3.869 158 HD23 LEU 23 HD23 LEU 23 6.153 2.644 -2.468 159 H ARG 24 H ARG 24 2.220 2.314 0.073 160 HA ARG 24 HA ARG 24 0.351 4.564 0.062 161 HB2 ARG 24 HB2 ARG 24 -0.067 2.066 0.872 162 HB3 ARG 24 HB3 ARG 24 0.645 2.656 2.360 163 HG2 ARG 24 HG2 ARG 24 -1.669 4.092 1.100 164 HG3 ARG 24 HG3 ARG 24 -1.926 2.659 2.087 165 HD2 ARG 24 HD2 ARG 24 -2.157 4.341 3.644 166 HD3 ARG 24 HD3 ARG 24 -0.457 3.921 3.833 167 HE ARG 24 HE ARG 24 -0.465 5.928 1.980 168 HH11 ARG 24 HH11 ARG 24 -1.666 5.640 5.268 169 HH12 ARG 24 HH12 ARG 24 -1.457 7.324 5.614 170 HH21 ARG 24 HH21 ARG 24 -0.210 8.133 2.454 171 HH22 ARG 24 HH22 ARG 24 -0.635 8.732 4.023 172 H TYR 25 H TYR 25 2.701 5.618 -0.048 173 HA TYR 25 HA TYR 25 4.141 5.923 2.389 174 HB2 TYR 25 HB2 TYR 25 4.801 6.308 -0.169 175 HB3 TYR 25 HB3 TYR 25 4.376 7.966 0.240 176 HD1 TYR 25 HD1 TYR 25 5.751 9.264 1.749 177 HD2 TYR 25 HD2 TYR 25 6.707 5.206 0.902 178 HE1 TYR 25 HE1 TYR 25 7.973 9.586 2.749 179 HE2 TYR 25 HE2 TYR 25 8.932 5.516 1.901 180 HH TYR 25 HH TYR 25 10.498 7.351 2.377 181 H ALA 26 H ALA 26 4.504 8.028 3.478 182 HA ALA 26 HA ALA 26 2.076 9.193 4.362 183 HB1 ALA 26 HB1 ALA 26 4.889 10.158 4.812 184 HB2 ALA 26 HB2 ALA 26 4.047 8.955 5.789 185 HB3 ALA 26 HB3 ALA 26 3.462 10.619 5.740 186 H GLY 27 H GLY 27 4.167 9.969 1.764 187 HA2 GLY 27 HA2 GLY 27 2.976 12.650 1.469 188 HA3 GLY 27 HA3 GLY 27 4.491 12.136 0.741 189 H GLN 28 H GLN 28 2.747 9.508 0.276 190 HA GLN 28 HA GLN 28 1.863 10.336 -2.391 191 HB2 GLN 28 HB2 GLN 28 2.449 7.631 -1.187 192 HB3 GLN 28 HB3 GLN 28 1.694 7.826 -2.763 193 HG2 GLN 28 HG2 GLN 28 3.657 9.054 -3.551 194 HG3 GLN 28 HG3 GLN 28 4.415 8.850 -1.973 195 HE21 GLN 28 HE21 GLN 28 3.456 7.286 -4.921 196 HE22 GLN 28 HE22 GLN 28 4.359 5.833 -4.685 197 H LYS 29 H LYS 29 -0.200 10.415 -2.963 198 HA LYS 29 HA LYS 29 -2.231 9.534 -1.035 199 HB2 LYS 29 HB2 LYS 29 -1.948 11.978 -2.050 200 HB3 LYS 29 HB3 LYS 29 -2.895 11.286 -3.360 201 HG2 LYS 29 HG2 LYS 29 -4.651 10.685 -1.766 202 HG3 LYS 29 HG3 LYS 29 -3.701 11.397 -0.460 203 HD2 LYS 29 HD2 LYS 29 -3.817 13.577 -1.560 204 HD3 LYS 29 HD3 LYS 29 -4.747 12.868 -2.881 205 HE2 LYS 29 HE2 LYS 29 -5.654 12.784 -0.013 206 HE3 LYS 29 HE3 LYS 29 -6.066 14.106 -1.104 207 HZ1 LYS 29 HZ1 LYS 29 -7.134 12.506 -2.573 208 HZ2 LYS 29 HZ2 LYS 29 -7.819 12.452 -1.027 209 HZ3 LYS 29 HZ3 LYS 29 -6.742 11.242 -1.518 210 H SER 30 H SER 30 -0.729 8.255 -3.595 211 HA SER 30 HA SER 30 -2.781 6.407 -4.234 212 HB2 SER 30 HB2 SER 30 -2.898 6.910 -6.699 213 HB3 SER 30 HB3 SER 30 -3.665 8.133 -5.689 214 HG SER 30 HG SER 30 -2.199 8.875 -7.430 215 H GLY 31 H GLY 31 -1.211 4.954 -3.612 216 HA2 GLY 31 HA2 GLY 31 1.316 4.862 -5.064 217 HA3 GLY 31 HA3 GLY 31 0.867 3.867 -3.689 218 H THR 32 H THR 32 1.837 2.119 -5.069 219 HA THR 32 HA THR 32 -0.279 0.806 -6.519 220 HB THR 32 HB THR 32 0.591 2.085 -8.363 221 HG1 THR 32 HG1 THR 32 1.209 -0.663 -8.309 222 HG21 THR 32 HG21 THR 32 3.001 1.676 -9.122 223 HG22 THR 32 HG22 THR 32 3.297 1.087 -7.485 224 HG23 THR 32 HG23 THR 32 2.767 2.750 -7.743 225 H CYS 33 H CYS 33 -0.283 -1.245 -6.006 226 HA CYS 33 HA CYS 33 1.970 -2.500 -4.754 227 HB2 CYS 33 HB2 CYS 33 -0.318 -3.105 -4.073 228 HB3 CYS 33 HB3 CYS 33 -0.620 -3.784 -5.667 229 H ALA 34 H ALA 34 3.622 -3.120 -5.799 230 HA ALA 34 HA ALA 34 3.464 -4.536 -8.342 231 HB1 ALA 34 HB1 ALA 34 3.721 -2.210 -8.973 232 HB2 ALA 34 HB2 ALA 34 5.216 -3.085 -9.306 233 HB3 ALA 34 HB3 ALA 34 5.099 -2.044 -7.887 234 H ASN 35 H ASN 35 5.659 -5.476 -8.922 235 HA ASN 35 HA ASN 35 6.801 -6.702 -6.575 236 HB2 ASN 35 HB2 ASN 35 7.239 -7.043 -9.533 237 HB3 ASN 35 HB3 ASN 35 8.303 -7.817 -8.365 238 HD21 ASN 35 HD21 ASN 35 5.160 -7.780 -9.793 239 HD22 ASN 35 HD22 ASN 35 4.592 -9.252 -9.091 240 H ARG 36 H ARG 36 8.934 -6.656 -5.893 241 HA ARG 36 HA ARG 36 10.291 -4.131 -6.282 242 HB2 ARG 36 HB2 ARG 36 10.792 -6.499 -4.487 243 HB3 ARG 36 HB3 ARG 36 11.922 -5.158 -4.591 244 HG2 ARG 36 HG2 ARG 36 10.062 -3.635 -3.924 245 HG3 ARG 36 HG3 ARG 36 9.064 -5.067 -3.657 246 HD2 ARG 36 HD2 ARG 36 10.657 -5.880 -2.000 247 HD3 ARG 36 HD3 ARG 36 11.683 -4.474 -2.282 248 HE ARG 36 HE ARG 36 8.998 -3.804 -1.505 249 HH11 ARG 36 HH11 ARG 36 12.187 -4.611 -0.276 250 HH12 ARG 36 HH12 ARG 36 11.919 -3.838 1.251 251 HH21 ARG 36 HH21 ARG 36 9.930 -2.813 1.689 252 HH22 ARG 36 HH22 ARG 36 8.671 -2.798 0.500 Start of MODEL 14 1 H PCA 1 H3 PCA 1 1.685 -13.673 -2.717 2 HA PCA 1 HA PCA 1 0.572 -15.327 -4.927 3 HB2 PCA 1 HB2 PCA 1 -0.140 -16.071 -2.251 4 HB3 PCA 1 HB3 PCA 1 0.798 -16.994 -3.447 5 HG2 PCA 1 HG2 PCA 1 1.733 -15.537 -1.165 6 HG3 PCA 1 HG3 PCA 1 2.636 -16.582 -2.277 7 H CYS 2 H CYS 2 0.065 -12.665 -2.854 8 HA CYS 2 HA CYS 2 -2.834 -12.791 -3.347 9 HB2 CYS 2 HB2 CYS 2 -3.273 -11.780 -1.194 10 HB3 CYS 2 HB3 CYS 2 -2.305 -13.231 -0.968 11 H LYS 3 H LYS 3 -0.046 -11.147 -4.040 12 HA LYS 3 HA LYS 3 -1.028 -8.454 -4.000 13 HB2 LYS 3 HB2 LYS 3 1.121 -8.474 -5.785 14 HB3 LYS 3 HB3 LYS 3 1.173 -8.024 -4.097 15 HG2 LYS 3 HG2 LYS 3 2.907 -9.567 -4.380 16 HG3 LYS 3 HG3 LYS 3 1.614 -10.483 -3.606 17 HD2 LYS 3 HD2 LYS 3 1.054 -11.588 -5.612 18 HD3 LYS 3 HD3 LYS 3 1.972 -10.446 -6.593 19 HE2 LYS 3 HE2 LYS 3 4.049 -11.298 -5.732 20 HE3 LYS 3 HE3 LYS 3 3.195 -12.340 -4.593 21 HZ1 LYS 3 HZ1 LYS 3 3.960 -13.575 -6.518 22 HZ2 LYS 3 HZ2 LYS 3 3.091 -12.559 -7.553 23 HZ3 LYS 3 HZ3 LYS 3 2.269 -13.558 -6.465 24 HA PRO 4 HA PRO 4 -2.910 -8.716 -8.064 25 HB2 PRO 4 HB2 PRO 4 -3.461 -5.940 -8.189 26 HB3 PRO 4 HB3 PRO 4 -4.517 -7.197 -7.527 27 HG2 PRO 4 HG2 PRO 4 -3.361 -5.153 -6.055 28 HG3 PRO 4 HG3 PRO 4 -4.018 -6.658 -5.390 29 HD2 PRO 4 HD2 PRO 4 -1.172 -5.957 -6.019 30 HD3 PRO 4 HD3 PRO 4 -1.840 -6.836 -4.626 31 H ASN 5 H ASN 5 -0.173 -6.736 -7.457 32 HA ASN 5 HA ASN 5 1.305 -5.541 -8.688 33 HB2 ASN 5 HB2 ASN 5 1.664 -7.098 -11.015 34 HB3 ASN 5 HB3 ASN 5 2.641 -7.099 -9.557 35 HD21 ASN 5 HD21 ASN 5 2.345 -8.721 -8.031 36 HD22 ASN 5 HD22 ASN 5 1.507 -10.186 -8.398 37 H GLY 6 H GLY 6 0.423 -3.690 -9.232 38 HA2 GLY 6 HA2 GLY 6 0.240 -2.242 -11.207 39 HA3 GLY 6 HA3 GLY 6 -0.801 -3.471 -11.913 40 H ALA 7 H ALA 7 -1.270 -3.004 -8.567 41 HA ALA 7 HA ALA 7 -3.836 -1.684 -9.064 42 HB1 ALA 7 HB1 ALA 7 -2.764 -3.053 -6.599 43 HB2 ALA 7 HB2 ALA 7 -3.892 -3.736 -7.772 44 HB3 ALA 7 HB3 ALA 7 -4.384 -2.376 -6.765 45 H LYS 8 H LYS 8 -4.511 -0.194 -7.069 46 HA LYS 8 HA LYS 8 -2.310 1.702 -6.646 47 HB2 LYS 8 HB2 LYS 8 -4.998 2.050 -7.658 48 HB3 LYS 8 HB3 LYS 8 -4.707 3.080 -6.264 49 HG2 LYS 8 HG2 LYS 8 -4.007 4.463 -7.921 50 HG3 LYS 8 HG3 LYS 8 -2.488 3.640 -7.573 51 HD2 LYS 8 HD2 LYS 8 -2.897 2.100 -9.432 52 HD3 LYS 8 HD3 LYS 8 -4.426 2.912 -9.772 53 HE2 LYS 8 HE2 LYS 8 -3.213 4.990 -10.232 54 HE3 LYS 8 HE3 LYS 8 -1.688 4.169 -9.903 55 HZ1 LYS 8 HZ1 LYS 8 -3.590 3.477 -12.076 56 HZ2 LYS 8 HZ2 LYS 8 -2.129 2.686 -11.761 57 HZ3 LYS 8 HZ3 LYS 8 -2.124 4.299 -12.272 58 H CYS 9 H CYS 9 -2.022 2.678 -4.732 59 HA CYS 9 HA CYS 9 -3.511 1.637 -2.387 60 HB2 CYS 9 HB2 CYS 9 -0.650 2.591 -2.679 61 HB3 CYS 9 HB3 CYS 9 -1.413 2.283 -1.131 62 H THR 10 H THR 10 -3.912 3.136 -0.680 63 HA THR 10 HA THR 10 -3.495 5.976 -1.170 64 HB THR 10 HB THR 10 -5.975 6.394 -0.586 65 HG1 THR 10 HG1 THR 10 -5.953 3.705 -0.745 66 HG21 THR 10 HG21 THR 10 -5.006 6.935 -2.762 67 HG22 THR 10 HG22 THR 10 -6.641 6.298 -2.947 68 HG23 THR 10 HG23 THR 10 -5.249 5.272 -3.295 69 H GLU 11 H GLU 11 -4.162 7.306 0.729 70 HA GLU 11 HA GLU 11 -3.191 6.184 3.128 71 HB2 GLU 11 HB2 GLU 11 -3.881 8.344 4.185 72 HB3 GLU 11 HB3 GLU 11 -2.861 8.520 2.769 73 HG2 GLU 11 HG2 GLU 11 -4.907 9.017 1.435 74 HG3 GLU 11 HG3 GLU 11 -5.833 8.984 2.935 75 H ILE 12 H ILE 12 -6.056 5.542 1.757 76 HA ILE 12 HA ILE 12 -7.381 5.038 4.309 77 HB ILE 12 HB ILE 12 -9.452 4.961 2.688 78 HG12 ILE 12 HG12 ILE 12 -8.025 5.651 0.699 79 HG13 ILE 12 HG13 ILE 12 -9.522 6.534 0.930 80 HG21 ILE 12 HG21 ILE 12 -8.383 7.450 3.978 81 HG22 ILE 12 HG22 ILE 12 -9.388 6.209 4.724 82 HG23 ILE 12 HG23 ILE 12 -10.049 7.228 3.446 83 HD11 ILE 12 HD11 ILE 12 -8.141 8.357 2.001 84 HD12 ILE 12 HD12 ILE 12 -7.881 8.101 0.276 85 HD13 ILE 12 HD13 ILE 12 -6.715 7.481 1.444 86 H SER 13 H SER 13 -6.416 3.770 1.202 87 HA SER 13 HA SER 13 -7.360 1.138 2.052 88 HB2 SER 13 HB2 SER 13 -7.789 2.275 -0.717 89 HB3 SER 13 HB3 SER 13 -8.134 0.612 -0.241 90 HG SER 13 HG SER 13 -9.811 2.521 -0.138 91 H ILE 14 H ILE 14 -6.345 -0.652 1.147 92 HA ILE 14 HA ILE 14 -3.948 -0.355 -0.424 93 HB ILE 14 HB ILE 14 -2.505 -1.590 1.240 94 HG12 ILE 14 HG12 ILE 14 -3.316 -0.873 3.714 95 HG13 ILE 14 HG13 ILE 14 -4.886 -1.158 2.968 96 HG21 ILE 14 HG21 ILE 14 -3.375 1.176 2.018 97 HG22 ILE 14 HG22 ILE 14 -2.170 0.758 0.798 98 HG23 ILE 14 HG23 ILE 14 -1.867 0.400 2.499 99 HD11 ILE 14 HD11 ILE 14 -4.073 -3.150 4.093 100 HD12 ILE 14 HD12 ILE 14 -2.612 -3.127 3.105 101 HD13 ILE 14 HD13 ILE 14 -4.180 -3.415 2.352 102 HA PRO 15 HA PRO 15 -5.321 -4.478 -1.583 103 HB2 PRO 15 HB2 PRO 15 -3.165 -5.252 -3.048 104 HB3 PRO 15 HB3 PRO 15 -4.307 -4.027 -3.630 105 HG2 PRO 15 HG2 PRO 15 -1.632 -3.663 -2.368 106 HG3 PRO 15 HG3 PRO 15 -2.344 -2.843 -3.776 107 HD2 PRO 15 HD2 PRO 15 -2.276 -1.726 -1.312 108 HD3 PRO 15 HD3 PRO 15 -3.560 -1.391 -2.490 109 HA PRO 16 HA PRO 16 -3.317 -7.398 1.180 110 HB2 PRO 16 HB2 PRO 16 -2.879 -9.587 -0.687 111 HB3 PRO 16 HB3 PRO 16 -4.130 -9.433 0.558 112 HG2 PRO 16 HG2 PRO 16 -4.687 -9.393 -2.085 113 HG3 PRO 16 HG3 PRO 16 -5.647 -8.516 -0.877 114 HD2 PRO 16 HD2 PRO 16 -3.513 -7.478 -2.701 115 HD3 PRO 16 HD3 PRO 16 -5.095 -6.770 -2.304 116 H CYS 17 H CYS 17 -1.627 -8.024 -1.914 117 HA CYS 17 HA CYS 17 0.531 -8.451 -2.433 118 HB2 CYS 17 HB2 CYS 17 1.302 -6.175 -0.635 119 HB3 CYS 17 HB3 CYS 17 1.994 -6.635 -2.186 120 H CYS 18 H CYS 18 1.260 -10.320 -1.785 121 HA CYS 18 HA CYS 18 2.139 -10.696 0.973 122 HB2 CYS 18 HB2 CYS 18 1.658 -12.608 -1.305 123 HB3 CYS 18 HB3 CYS 18 2.411 -13.108 0.204 124 H SER 19 H SER 19 3.413 -10.143 -2.171 125 HA SER 19 HA SER 19 6.133 -10.448 -1.109 126 HB2 SER 19 HB2 SER 19 5.229 -11.525 -3.784 127 HB3 SER 19 HB3 SER 19 6.905 -11.445 -3.247 128 HG SER 19 HG SER 19 5.554 -13.477 -2.913 129 H ASN 20 H ASN 20 3.894 -8.732 -3.041 130 HA ASN 20 HA ASN 20 5.900 -7.098 -4.362 131 HB2 ASN 20 HB2 ASN 20 2.884 -7.066 -4.399 132 HB3 ASN 20 HB3 ASN 20 3.857 -5.873 -5.238 133 HD21 ASN 20 HD21 ASN 20 3.063 -6.476 -7.235 134 HD22 ASN 20 HD22 ASN 20 3.522 -7.949 -8.011 135 H PHE 21 H PHE 21 4.884 -4.567 -4.315 136 HA PHE 21 HA PHE 21 4.989 -3.827 -1.465 137 HB2 PHE 21 HB2 PHE 21 6.221 -1.800 -2.122 138 HB3 PHE 21 HB3 PHE 21 7.086 -3.258 -2.572 139 HD1 PHE 21 HD1 PHE 21 7.888 -3.501 -4.719 140 HD2 PHE 21 HD2 PHE 21 4.844 -0.614 -4.007 141 HE1 PHE 21 HE1 PHE 21 8.199 -2.628 -6.992 142 HE2 PHE 21 HE2 PHE 21 5.147 0.256 -6.289 143 HZ PHE 21 HZ PHE 21 6.826 -0.746 -7.781 144 H CYS 22 H CYS 22 3.893 -1.942 -0.815 145 HA CYS 22 HA CYS 22 1.800 -1.009 -2.667 146 HB2 CYS 22 HB2 CYS 22 0.712 -2.289 -0.943 147 HB3 CYS 22 HB3 CYS 22 1.653 -1.504 0.316 148 H LEU 23 H LEU 23 2.246 0.983 -3.288 149 HA LEU 23 HA LEU 23 4.116 2.613 -1.854 150 HB2 LEU 23 HB2 LEU 23 2.659 2.858 -4.442 151 HB3 LEU 23 HB3 LEU 23 3.448 4.264 -3.768 152 HG LEU 23 HG LEU 23 4.787 1.654 -4.508 153 HD11 LEU 23 HD11 LEU 23 4.056 3.935 -6.037 154 HD12 LEU 23 HD12 LEU 23 4.958 2.508 -6.547 155 HD13 LEU 23 HD13 LEU 23 5.812 3.904 -5.893 156 HD21 LEU 23 HD21 LEU 23 5.797 4.119 -3.132 157 HD22 LEU 23 HD22 LEU 23 6.867 3.227 -4.212 158 HD23 LEU 23 HD23 LEU 23 6.166 2.424 -2.809 159 H ARG 24 H ARG 24 2.270 2.291 -0.114 160 HA ARG 24 HA ARG 24 0.499 4.619 -0.034 161 HB2 ARG 24 HB2 ARG 24 -0.036 2.118 0.678 162 HB3 ARG 24 HB3 ARG 24 0.722 2.605 2.181 163 HG2 ARG 24 HG2 ARG 24 -1.548 4.186 1.012 164 HG3 ARG 24 HG3 ARG 24 -1.840 2.740 1.972 165 HD2 ARG 24 HD2 ARG 24 -1.955 4.369 3.589 166 HD3 ARG 24 HD3 ARG 24 -0.258 3.914 3.697 167 HE ARG 24 HE ARG 24 -0.228 5.950 1.920 168 HH11 ARG 24 HH11 ARG 24 -1.577 5.666 5.150 169 HH12 ARG 24 HH12 ARG 24 -1.378 7.350 5.506 170 HH21 ARG 24 HH21 ARG 24 0.017 8.152 2.405 171 HH22 ARG 24 HH22 ARG 24 -0.477 8.755 3.953 172 H TYR 25 H TYR 25 2.892 5.554 -0.131 173 HA TYR 25 HA TYR 25 4.443 5.684 2.231 174 HB2 TYR 25 HB2 TYR 25 4.953 6.277 -0.316 175 HB3 TYR 25 HB3 TYR 25 4.560 7.899 0.245 176 HD1 TYR 25 HD1 TYR 25 6.940 5.123 0.497 177 HD2 TYR 25 HD2 TYR 25 5.999 9.056 1.818 178 HE1 TYR 25 HE1 TYR 25 9.222 5.366 1.380 179 HE2 TYR 25 HE2 TYR 25 8.279 9.311 2.705 180 HH TYR 25 HH TYR 25 10.127 7.880 3.469 181 H ALA 26 H ALA 26 4.919 7.654 3.476 182 HA ALA 26 HA ALA 26 2.501 8.961 4.355 183 HB1 ALA 26 HB1 ALA 26 3.892 9.916 6.108 184 HB2 ALA 26 HB2 ALA 26 5.337 9.294 5.312 185 HB3 ALA 26 HB3 ALA 26 4.146 8.175 5.977 186 H GLY 27 H GLY 27 1.959 10.131 2.516 187 HA2 GLY 27 HA2 GLY 27 2.189 12.733 2.302 188 HA3 GLY 27 HA3 GLY 27 3.743 12.271 1.620 189 H GLN 28 H GLN 28 2.296 9.755 0.626 190 HA GLN 28 HA GLN 28 1.444 10.889 -1.923 191 HB2 GLN 28 HB2 GLN 28 2.277 8.156 -1.003 192 HB3 GLN 28 HB3 GLN 28 1.398 8.350 -2.513 193 HG2 GLN 28 HG2 GLN 28 3.178 9.979 -3.218 194 HG3 GLN 28 HG3 GLN 28 4.086 9.486 -1.790 195 HE21 GLN 28 HE21 GLN 28 4.972 7.424 -1.703 196 HE22 GLN 28 HE22 GLN 28 5.143 6.433 -3.108 197 H LYS 29 H LYS 29 -0.489 10.214 -2.969 198 HA LYS 29 HA LYS 29 -2.586 9.217 -1.157 199 HB2 LYS 29 HB2 LYS 29 -2.684 11.537 -3.078 200 HB3 LYS 29 HB3 LYS 29 -4.147 10.740 -2.517 201 HG2 LYS 29 HG2 LYS 29 -3.537 11.275 -0.201 202 HG3 LYS 29 HG3 LYS 29 -2.094 12.104 -0.785 203 HD2 LYS 29 HD2 LYS 29 -3.494 13.677 -2.025 204 HD3 LYS 29 HD3 LYS 29 -4.941 12.837 -1.467 205 HE2 LYS 29 HE2 LYS 29 -4.356 13.385 0.849 206 HE3 LYS 29 HE3 LYS 29 -2.919 14.234 0.281 207 HZ1 LYS 29 HZ1 LYS 29 -4.727 15.766 0.734 208 HZ2 LYS 29 HZ2 LYS 29 -5.725 14.959 -0.368 209 HZ3 LYS 29 HZ3 LYS 29 -4.348 15.775 -0.914 210 H SER 30 H SER 30 -0.823 8.211 -3.603 211 HA SER 30 HA SER 30 -2.782 6.402 -4.609 212 HB2 SER 30 HB2 SER 30 -2.546 7.043 -7.030 213 HB3 SER 30 HB3 SER 30 -3.432 8.223 -6.065 214 HG SER 30 HG SER 30 -0.701 8.380 -6.831 215 H GLY 31 H GLY 31 -1.303 4.898 -3.819 216 HA2 GLY 31 HA2 GLY 31 1.348 4.787 -5.049 217 HA3 GLY 31 HA3 GLY 31 0.778 3.797 -3.717 218 H THR 32 H THR 32 1.882 2.074 -5.139 219 HA THR 32 HA THR 32 -0.194 0.785 -6.669 220 HB THR 32 HB THR 32 0.725 2.113 -8.456 221 HG1 THR 32 HG1 THR 32 1.143 -0.638 -8.428 222 HG21 THR 32 HG21 THR 32 3.423 0.982 -7.691 223 HG22 THR 32 HG22 THR 32 2.922 2.672 -7.637 224 HG23 THR 32 HG23 THR 32 3.098 1.854 -9.189 225 H CYS 33 H CYS 33 -0.237 -1.234 -6.067 226 HA CYS 33 HA CYS 33 2.007 -2.518 -4.831 227 HB2 CYS 33 HB2 CYS 33 -0.288 -3.054 -4.112 228 HB3 CYS 33 HB3 CYS 33 -0.620 -3.762 -5.688 229 H ALA 34 H ALA 34 3.634 -3.201 -5.885 230 HA ALA 34 HA ALA 34 3.408 -4.696 -8.374 231 HB1 ALA 34 HB1 ALA 34 5.068 -2.198 -8.062 232 HB2 ALA 34 HB2 ALA 34 3.679 -2.411 -9.125 233 HB3 ALA 34 HB3 ALA 34 5.167 -3.307 -9.429 234 H ASN 35 H ASN 35 5.614 -5.644 -8.974 235 HA ASN 35 HA ASN 35 6.766 -6.824 -6.608 236 HB2 ASN 35 HB2 ASN 35 7.181 -7.231 -9.560 237 HB3 ASN 35 HB3 ASN 35 8.252 -7.982 -8.382 238 HD21 ASN 35 HD21 ASN 35 5.096 -7.965 -9.783 239 HD22 ASN 35 HD22 ASN 35 4.529 -9.419 -9.043 240 H ARG 36 H ARG 36 8.915 -6.782 -5.956 241 HA ARG 36 HA ARG 36 10.262 -4.260 -6.366 242 HB2 ARG 36 HB2 ARG 36 10.822 -6.637 -4.594 243 HB3 ARG 36 HB3 ARG 36 11.912 -5.263 -4.695 244 HG2 ARG 36 HG2 ARG 36 10.061 -3.793 -3.961 245 HG3 ARG 36 HG3 ARG 36 9.048 -5.225 -3.767 246 HD2 ARG 36 HD2 ARG 36 9.882 -4.745 -1.617 247 HD3 ARG 36 HD3 ARG 36 10.836 -6.107 -2.202 248 HE ARG 36 HE ARG 36 12.265 -3.863 -2.895 249 HH11 ARG 36 HH11 ARG 36 11.107 -5.228 0.127 250 HH12 ARG 36 HH12 ARG 36 12.405 -4.559 1.059 251 HH21 ARG 36 HH21 ARG 36 14.015 -3.297 0.050 252 HH22 ARG 36 HH22 ARG 36 13.953 -2.997 -1.655 Start of MODEL 15 1 H PCA 1 H3 PCA 1 1.982 -14.914 -4.481 2 HA PCA 1 HA PCA 1 -0.129 -15.753 -5.279 3 HB2 PCA 1 HB2 PCA 1 -0.764 -15.857 -2.488 4 HB3 PCA 1 HB3 PCA 1 0.044 -17.085 -3.488 5 HG2 PCA 1 HG2 PCA 1 1.195 -15.279 -1.593 6 HG3 PCA 1 HG3 PCA 1 1.967 -16.589 -2.503 7 H CYS 2 H CYS 2 -0.339 -12.763 -3.587 8 HA CYS 2 HA CYS 2 -3.220 -12.623 -4.151 9 HB2 CYS 2 HB2 CYS 2 -3.539 -11.288 -2.116 10 HB3 CYS 2 HB3 CYS 2 -2.915 -12.890 -1.746 11 H LYS 3 H LYS 3 -0.139 -11.084 -4.209 12 HA LYS 3 HA LYS 3 -0.932 -8.429 -4.756 13 HB2 LYS 3 HB2 LYS 3 1.553 -8.838 -6.034 14 HB3 LYS 3 HB3 LYS 3 1.242 -8.035 -4.518 15 HG2 LYS 3 HG2 LYS 3 2.925 -9.649 -4.125 16 HG3 LYS 3 HG3 LYS 3 1.453 -10.264 -3.386 17 HD2 LYS 3 HD2 LYS 3 2.319 -12.142 -4.444 18 HD3 LYS 3 HD3 LYS 3 1.140 -11.548 -5.611 19 HE2 LYS 3 HE2 LYS 3 2.881 -10.544 -6.937 20 HE3 LYS 3 HE3 LYS 3 4.093 -10.927 -5.718 21 HZ1 LYS 3 HZ1 LYS 3 2.547 -12.906 -7.304 22 HZ2 LYS 3 HZ2 LYS 3 3.709 -13.278 -6.133 23 HZ3 LYS 3 HZ3 LYS 3 4.167 -12.488 -7.556 24 HA PRO 4 HA PRO 4 -1.838 -9.154 -9.136 25 HB2 PRO 4 HB2 PRO 4 -3.166 -6.877 -9.639 26 HB3 PRO 4 HB3 PRO 4 -3.846 -8.128 -8.585 27 HG2 PRO 4 HG2 PRO 4 -2.743 -5.492 -7.882 28 HG3 PRO 4 HG3 PRO 4 -3.926 -6.490 -7.017 29 HD2 PRO 4 HD2 PRO 4 -1.101 -6.251 -6.512 30 HD3 PRO 4 HD3 PRO 4 -2.294 -7.236 -5.645 31 H ASN 5 H ASN 5 0.248 -6.742 -7.933 32 HA ASN 5 HA ASN 5 1.895 -5.448 -8.752 33 HB2 ASN 5 HB2 ASN 5 1.655 -7.397 -11.002 34 HB3 ASN 5 HB3 ASN 5 2.712 -6.001 -11.155 35 HD21 ASN 5 HD21 ASN 5 2.107 -8.952 -9.380 36 HD22 ASN 5 HD22 ASN 5 3.701 -9.105 -8.730 37 H GLY 6 H GLY 6 -0.718 -4.503 -8.929 38 HA2 GLY 6 HA2 GLY 6 -0.363 -2.203 -10.517 39 HA3 GLY 6 HA3 GLY 6 -1.443 -3.312 -11.350 40 H ALA 7 H ALA 7 -1.222 -2.915 -7.840 41 HA ALA 7 HA ALA 7 -4.021 -1.966 -7.882 42 HB1 ALA 7 HB1 ALA 7 -2.514 -3.510 -5.790 43 HB2 ALA 7 HB2 ALA 7 -3.936 -4.007 -6.705 44 HB3 ALA 7 HB3 ALA 7 -4.071 -2.746 -5.483 45 H LYS 8 H LYS 8 -4.512 0.002 -7.192 46 HA LYS 8 HA LYS 8 -2.420 1.780 -6.338 47 HB2 LYS 8 HB2 LYS 8 -5.024 2.000 -7.522 48 HB3 LYS 8 HB3 LYS 8 -4.906 3.081 -6.140 49 HG2 LYS 8 HG2 LYS 8 -3.142 4.279 -7.071 50 HG3 LYS 8 HG3 LYS 8 -2.768 3.004 -8.234 51 HD2 LYS 8 HD2 LYS 8 -4.920 3.435 -9.359 52 HD3 LYS 8 HD3 LYS 8 -5.227 4.754 -8.228 53 HE2 LYS 8 HE2 LYS 8 -3.214 5.900 -9.027 54 HE3 LYS 8 HE3 LYS 8 -2.911 4.580 -10.155 55 HZ1 LYS 8 HZ1 LYS 8 -5.000 5.089 -11.257 56 HZ2 LYS 8 HZ2 LYS 8 -3.988 6.445 -11.245 57 HZ3 LYS 8 HZ3 LYS 8 -5.293 6.355 -10.172 58 H CYS 9 H CYS 9 -1.948 2.492 -4.411 59 HA CYS 9 HA CYS 9 -3.549 1.660 -2.085 60 HB2 CYS 9 HB2 CYS 9 -0.744 2.781 -2.296 61 HB3 CYS 9 HB3 CYS 9 -1.530 2.334 -0.795 62 H THR 10 H THR 10 -4.029 3.172 -0.414 63 HA THR 10 HA THR 10 -3.714 6.008 -0.969 64 HB THR 10 HB THR 10 -6.228 6.323 -0.386 65 HG1 THR 10 HG1 THR 10 -6.047 3.611 -0.785 66 HG21 THR 10 HG21 THR 10 -5.370 5.303 -3.097 67 HG22 THR 10 HG22 THR 10 -5.221 6.962 -2.517 68 HG23 THR 10 HG23 THR 10 -6.818 6.257 -2.768 69 H GLU 11 H GLU 11 -4.568 7.347 0.861 70 HA GLU 11 HA GLU 11 -3.336 6.751 3.250 71 HB2 GLU 11 HB2 GLU 11 -5.782 8.501 3.066 72 HB3 GLU 11 HB3 GLU 11 -4.456 8.632 4.208 73 HG2 GLU 11 HG2 GLU 11 -3.994 8.974 1.273 74 HG3 GLU 11 HG3 GLU 11 -4.603 10.301 2.259 75 H ILE 12 H ILE 12 -6.506 5.781 2.244 76 HA ILE 12 HA ILE 12 -7.003 4.612 4.889 77 HB ILE 12 HB ILE 12 -9.300 4.928 3.067 78 HG12 ILE 12 HG12 ILE 12 -8.182 7.124 2.730 79 HG13 ILE 12 HG13 ILE 12 -9.722 7.278 3.555 80 HG21 ILE 12 HG21 ILE 12 -8.905 5.408 6.004 81 HG22 ILE 12 HG22 ILE 12 -9.563 3.959 5.242 82 HG23 ILE 12 HG23 ILE 12 -10.448 5.482 5.152 83 HD11 ILE 12 HD11 ILE 12 -8.066 8.798 4.479 84 HD12 ILE 12 HD12 ILE 12 -6.997 7.443 4.843 85 HD13 ILE 12 HD13 ILE 12 -8.541 7.599 5.683 86 H SER 13 H SER 13 -6.289 3.757 1.660 87 HA SER 13 HA SER 13 -7.374 1.080 2.166 88 HB2 SER 13 HB2 SER 13 -8.808 2.324 0.521 89 HB3 SER 13 HB3 SER 13 -7.417 2.373 -0.562 90 HG SER 13 HG SER 13 -8.938 0.160 0.285 91 H ILE 14 H ILE 14 -6.270 -0.658 1.434 92 HA ILE 14 HA ILE 14 -3.815 -0.341 -0.061 93 HB ILE 14 HB ILE 14 -2.434 -1.621 1.601 94 HG12 ILE 14 HG12 ILE 14 -3.331 -1.043 4.076 95 HG13 ILE 14 HG13 ILE 14 -4.876 -1.292 3.268 96 HG21 ILE 14 HG21 ILE 14 -2.054 0.715 1.298 97 HG22 ILE 14 HG22 ILE 14 -1.900 0.324 3.012 98 HG23 ILE 14 HG23 ILE 14 -3.359 1.118 2.416 99 HD11 ILE 14 HD11 ILE 14 -2.597 -3.257 3.364 100 HD12 ILE 14 HD12 ILE 14 -4.140 -3.509 2.550 101 HD13 ILE 14 HD13 ILE 14 -4.086 -3.342 4.304 102 HA PRO 15 HA PRO 15 -5.182 -4.393 -1.442 103 HB2 PRO 15 HB2 PRO 15 -3.002 -5.085 -2.911 104 HB3 PRO 15 HB3 PRO 15 -4.142 -3.837 -3.447 105 HG2 PRO 15 HG2 PRO 15 -1.480 -3.521 -2.142 106 HG3 PRO 15 HG3 PRO 15 -2.186 -2.626 -3.502 107 HD2 PRO 15 HD2 PRO 15 -2.142 -1.661 -0.976 108 HD3 PRO 15 HD3 PRO 15 -3.405 -1.252 -2.151 109 HA PRO 16 HA PRO 16 -3.201 -7.441 1.198 110 HB2 PRO 16 HB2 PRO 16 -2.846 -9.546 -0.790 111 HB3 PRO 16 HB3 PRO 16 -4.048 -9.442 0.508 112 HG2 PRO 16 HG2 PRO 16 -4.719 -9.269 -2.095 113 HG3 PRO 16 HG3 PRO 16 -5.602 -8.414 -0.813 114 HD2 PRO 16 HD2 PRO 16 -3.501 -7.359 -2.677 115 HD3 PRO 16 HD3 PRO 16 -5.054 -6.630 -2.205 116 H CYS 17 H CYS 17 -1.592 -7.788 -1.988 117 HA CYS 17 HA CYS 17 0.551 -8.169 -2.601 118 HB2 CYS 17 HB2 CYS 17 1.200 -6.072 -0.525 119 HB3 CYS 17 HB3 CYS 17 2.124 -6.451 -1.973 120 H CYS 18 H CYS 18 0.874 -10.247 -2.007 121 HA CYS 18 HA CYS 18 1.757 -11.008 0.610 122 HB2 CYS 18 HB2 CYS 18 1.509 -12.540 -1.977 123 HB3 CYS 18 HB3 CYS 18 2.014 -13.270 -0.459 124 H SER 19 H SER 19 3.300 -10.137 -2.369 125 HA SER 19 HA SER 19 5.925 -10.502 -1.084 126 HB2 SER 19 HB2 SER 19 5.353 -11.421 -3.910 127 HB3 SER 19 HB3 SER 19 6.917 -11.469 -3.100 128 HG SER 19 HG SER 19 5.707 -13.482 -3.078 129 H ASN 20 H ASN 20 3.815 -8.602 -2.813 130 HA ASN 20 HA ASN 20 5.827 -6.980 -4.157 131 HB2 ASN 20 HB2 ASN 20 2.827 -6.966 -4.093 132 HB3 ASN 20 HB3 ASN 20 3.743 -5.675 -4.847 133 HD21 ASN 20 HD21 ASN 20 2.598 -6.284 -6.731 134 HD22 ASN 20 HD22 ASN 20 3.172 -7.587 -7.708 135 H PHE 21 H PHE 21 4.765 -4.480 -4.019 136 HA PHE 21 HA PHE 21 4.909 -3.767 -1.171 137 HB2 PHE 21 HB2 PHE 21 6.060 -1.676 -1.876 138 HB3 PHE 21 HB3 PHE 21 6.986 -3.124 -2.217 139 HD1 PHE 21 HD1 PHE 21 4.693 -0.664 -3.871 140 HD2 PHE 21 HD2 PHE 21 7.903 -3.426 -4.304 141 HE1 PHE 21 HE1 PHE 21 5.067 0.124 -6.170 142 HE2 PHE 21 HE2 PHE 21 8.276 -2.645 -6.602 143 HZ PHE 21 HZ PHE 21 6.859 -0.864 -7.539 144 H CYS 22 H CYS 22 3.830 -1.833 -0.541 145 HA CYS 22 HA CYS 22 1.669 -1.001 -2.361 146 HB2 CYS 22 HB2 CYS 22 0.676 -2.244 -0.537 147 HB3 CYS 22 HB3 CYS 22 1.611 -1.342 0.649 148 H LEU 23 H LEU 23 2.148 0.934 -3.100 149 HA LEU 23 HA LEU 23 3.997 2.651 -1.751 150 HB2 LEU 23 HB2 LEU 23 2.553 2.718 -4.354 151 HB3 LEU 23 HB3 LEU 23 3.286 4.192 -3.761 152 HG LEU 23 HG LEU 23 4.703 1.587 -4.376 153 HD11 LEU 23 HD11 LEU 23 5.787 3.754 -5.793 154 HD12 LEU 23 HD12 LEU 23 4.035 3.900 -5.936 155 HD13 LEU 23 HD13 LEU 23 4.839 2.411 -6.430 156 HD21 LEU 23 HD21 LEU 23 6.052 2.383 -2.679 157 HD22 LEU 23 HD22 LEU 23 5.634 4.069 -2.985 158 HD23 LEU 23 HD23 LEU 23 6.749 3.227 -4.061 159 H ARG 24 H ARG 24 2.167 2.392 0.007 160 HA ARG 24 HA ARG 24 0.336 4.673 -0.017 161 HB2 ARG 24 HB2 ARG 24 -0.054 2.182 0.900 162 HB3 ARG 24 HB3 ARG 24 0.638 2.872 2.354 163 HG2 ARG 24 HG2 ARG 24 -1.640 4.292 1.043 164 HG3 ARG 24 HG3 ARG 24 -1.964 2.829 1.963 165 HD2 ARG 24 HD2 ARG 24 -2.251 4.542 3.514 166 HD3 ARG 24 HD3 ARG 24 -0.634 3.935 3.853 167 HE ARG 24 HE ARG 24 -0.513 6.094 2.027 168 HH11 ARG 24 HH11 ARG 24 -1.059 5.444 5.436 169 HH12 ARG 24 HH12 ARG 24 -0.496 7.002 5.942 170 HH21 ARG 24 HH21 ARG 24 0.223 8.130 2.716 171 HH22 ARG 24 HH22 ARG 24 0.228 8.518 4.404 172 H TYR 25 H TYR 25 2.698 5.676 -0.214 173 HA TYR 25 HA TYR 25 4.193 6.034 2.186 174 HB2 TYR 25 HB2 TYR 25 4.833 6.279 -0.386 175 HB3 TYR 25 HB3 TYR 25 4.448 7.966 -0.064 176 HD1 TYR 25 HD1 TYR 25 6.713 5.186 0.761 177 HD2 TYR 25 HD2 TYR 25 5.885 9.321 1.320 178 HE1 TYR 25 HE1 TYR 25 8.958 5.502 1.714 179 HE2 TYR 25 HE2 TYR 25 8.125 9.648 2.275 180 HH TYR 25 HH TYR 25 9.870 8.312 3.380 181 H ALA 26 H ALA 26 4.619 8.154 3.196 182 HA ALA 26 HA ALA 26 2.227 9.441 4.024 183 HB1 ALA 26 HB1 ALA 26 3.658 10.835 5.390 184 HB2 ALA 26 HB2 ALA 26 5.076 10.280 4.500 185 HB3 ALA 26 HB3 ALA 26 4.158 9.146 5.491 186 H GLY 27 H GLY 27 4.318 10.019 1.390 187 HA2 GLY 27 HA2 GLY 27 3.258 12.753 1.038 188 HA3 GLY 27 HA3 GLY 27 4.779 12.186 0.366 189 H GLN 28 H GLN 28 2.141 9.987 0.238 190 HA GLN 28 HA GLN 28 1.561 10.710 -2.556 191 HB2 GLN 28 HB2 GLN 28 2.223 7.985 -1.451 192 HB3 GLN 28 HB3 GLN 28 1.352 8.193 -2.963 193 HG2 GLN 28 HG2 GLN 28 3.251 9.498 -3.845 194 HG3 GLN 28 HG3 GLN 28 4.126 9.194 -2.345 195 HE21 GLN 28 HE21 GLN 28 4.931 7.148 -1.932 196 HE22 GLN 28 HE22 GLN 28 5.056 5.935 -3.156 197 H LYS 29 H LYS 29 -0.484 10.144 -3.329 198 HA LYS 29 HA LYS 29 -2.469 9.463 -1.260 199 HB2 LYS 29 HB2 LYS 29 -2.642 11.457 -3.523 200 HB3 LYS 29 HB3 LYS 29 -4.067 10.859 -2.689 201 HG2 LYS 29 HG2 LYS 29 -3.685 12.806 -1.546 202 HG3 LYS 29 HG3 LYS 29 -2.780 11.665 -0.549 203 HD2 LYS 29 HD2 LYS 29 -0.713 12.296 -1.709 204 HD3 LYS 29 HD3 LYS 29 -1.620 13.435 -2.706 205 HE2 LYS 29 HE2 LYS 29 -1.552 13.581 0.299 206 HE3 LYS 29 HE3 LYS 29 -0.382 14.411 -0.723 207 HZ1 LYS 29 HZ1 LYS 29 -3.325 14.813 -0.788 208 HZ2 LYS 29 HZ2 LYS 29 -2.201 15.612 -1.769 209 HZ3 LYS 29 HZ3 LYS 29 -2.200 15.871 -0.098 210 H SER 30 H SER 30 -0.923 8.168 -3.769 211 HA SER 30 HA SER 30 -2.927 6.224 -4.346 212 HB2 SER 30 HB2 SER 30 -2.128 8.121 -6.578 213 HB3 SER 30 HB3 SER 30 -2.953 6.585 -6.831 214 HG SER 30 HG SER 30 -4.136 8.249 -4.979 215 H GLY 31 H GLY 31 -1.463 4.699 -3.722 216 HA2 GLY 31 HA2 GLY 31 1.189 4.649 -4.931 217 HA3 GLY 31 HA3 GLY 31 0.608 3.596 -3.656 218 H THR 32 H THR 32 1.692 1.891 -4.992 219 HA THR 32 HA THR 32 -0.263 0.614 -6.656 220 HB THR 32 HB THR 32 0.639 2.022 -8.391 221 HG1 THR 32 HG1 THR 32 1.290 -0.704 -8.427 222 HG21 THR 32 HG21 THR 32 2.784 2.659 -7.476 223 HG22 THR 32 HG22 THR 32 3.041 1.914 -9.054 224 HG23 THR 32 HG23 THR 32 3.368 0.998 -7.583 225 H CYS 33 H CYS 33 -0.221 -1.418 -6.114 226 HA CYS 33 HA CYS 33 1.990 -2.700 -4.850 227 HB2 CYS 33 HB2 CYS 33 -0.473 -3.315 -4.557 228 HB3 CYS 33 HB3 CYS 33 -0.356 -4.121 -6.114 229 H ALA 34 H ALA 34 3.575 -3.827 -5.720 230 HA ALA 34 HA ALA 34 3.727 -4.954 -8.305 231 HB1 ALA 34 HB1 ALA 34 5.459 -3.395 -9.191 232 HB2 ALA 34 HB2 ALA 34 5.099 -2.308 -7.849 233 HB3 ALA 34 HB3 ALA 34 3.861 -2.662 -9.052 234 H ASN 35 H ASN 35 5.972 -5.827 -8.699 235 HA ASN 35 HA ASN 35 7.072 -6.787 -6.210 236 HB2 ASN 35 HB2 ASN 35 7.540 -7.387 -9.104 237 HB3 ASN 35 HB3 ASN 35 8.754 -7.877 -7.927 238 HD21 ASN 35 HD21 ASN 35 5.494 -8.319 -9.039 239 HD22 ASN 35 HD22 ASN 35 5.190 -9.791 -8.188 240 H ARG 36 H ARG 36 9.140 -6.555 -5.428 241 HA ARG 36 HA ARG 36 10.482 -4.075 -6.233 242 HB2 ARG 36 HB2 ARG 36 9.716 -4.817 -3.782 243 HB3 ARG 36 HB3 ARG 36 11.301 -5.576 -3.793 244 HG2 ARG 36 HG2 ARG 36 12.346 -3.429 -4.259 245 HG3 ARG 36 HG3 ARG 36 10.760 -2.656 -4.301 246 HD2 ARG 36 HD2 ARG 36 10.400 -3.304 -1.959 247 HD3 ARG 36 HD3 ARG 36 12.001 -4.040 -1.925 248 HE ARG 36 HE ARG 36 12.407 -1.441 -2.719 249 HH11 ARG 36 HH11 ARG 36 11.019 -2.980 0.117 250 HH12 ARG 36 HH12 ARG 36 11.459 -1.684 1.178 251 HH21 ARG 36 HH21 ARG 36 12.563 0.140 0.368 252 HH22 ARG 36 HH22 ARG 36 12.973 0.244 -1.311 Start of MODEL 16 1 H PCA 1 H3 PCA 1 -4.332 -15.225 -2.005 2 HA PCA 1 HA PCA 1 -5.661 -13.216 -2.356 3 HB2 PCA 1 HB2 PCA 1 -4.201 -11.309 -0.961 4 HB3 PCA 1 HB3 PCA 1 -5.775 -11.973 -0.468 5 HG2 PCA 1 HG2 PCA 1 -3.105 -12.547 0.558 6 HG3 PCA 1 HG3 PCA 1 -4.692 -12.802 1.307 7 H CYS 2 H CYS 2 -2.308 -12.679 -1.429 8 HA CYS 2 HA CYS 2 -0.432 -12.006 -2.457 9 HB2 CYS 2 HB2 CYS 2 -1.612 -13.746 -4.600 10 HB3 CYS 2 HB3 CYS 2 -0.035 -12.985 -4.786 11 H LYS 3 H LYS 3 0.612 -10.794 -4.130 12 HA LYS 3 HA LYS 3 -0.718 -8.367 -4.687 13 HB2 LYS 3 HB2 LYS 3 1.557 -8.147 -6.143 14 HB3 LYS 3 HB3 LYS 3 1.456 -7.807 -4.432 15 HG2 LYS 3 HG2 LYS 3 3.403 -9.146 -4.887 16 HG3 LYS 3 HG3 LYS 3 2.255 -10.104 -3.959 17 HD2 LYS 3 HD2 LYS 3 1.648 -11.387 -5.831 18 HD3 LYS 3 HD3 LYS 3 2.373 -10.239 -6.956 19 HE2 LYS 3 HE2 LYS 3 3.830 -12.110 -6.866 20 HE3 LYS 3 HE3 LYS 3 4.606 -10.827 -5.941 21 HZ1 LYS 3 HZ1 LYS 3 3.809 -11.865 -3.905 22 HZ2 LYS 3 HZ2 LYS 3 4.750 -12.948 -4.799 23 HZ3 LYS 3 HZ3 LYS 3 3.066 -13.097 -4.797 24 HA PRO 4 HA PRO 4 -1.715 -9.241 -9.012 25 HB2 PRO 4 HB2 PRO 4 -2.999 -6.884 -9.511 26 HB3 PRO 4 HB3 PRO 4 -3.705 -8.170 -8.519 27 HG2 PRO 4 HG2 PRO 4 -2.826 -5.550 -7.698 28 HG3 PRO 4 HG3 PRO 4 -3.675 -6.781 -6.750 29 HD2 PRO 4 HD2 PRO 4 -0.790 -6.149 -6.845 30 HD3 PRO 4 HD3 PRO 4 -1.720 -6.998 -5.593 31 H ASN 5 H ASN 5 0.561 -7.065 -7.957 32 HA ASN 5 HA ASN 5 2.146 -5.708 -8.777 33 HB2 ASN 5 HB2 ASN 5 2.404 -6.850 -11.451 34 HB3 ASN 5 HB3 ASN 5 3.582 -6.744 -10.153 35 HD21 ASN 5 HD21 ASN 5 3.835 -8.469 -8.752 36 HD22 ASN 5 HD22 ASN 5 3.163 -10.030 -9.065 37 H GLY 6 H GLY 6 -0.463 -4.760 -9.124 38 HA2 GLY 6 HA2 GLY 6 -0.006 -2.549 -10.816 39 HA3 GLY 6 HA3 GLY 6 -1.060 -3.690 -11.635 40 H ALA 7 H ALA 7 -1.081 -3.222 -8.145 41 HA ALA 7 HA ALA 7 -3.855 -2.258 -8.347 42 HB1 ALA 7 HB1 ALA 7 -2.347 -3.799 -6.333 43 HB2 ALA 7 HB2 ALA 7 -4.042 -3.908 -6.807 44 HB3 ALA 7 HB3 ALA 7 -3.515 -2.646 -5.696 45 H LYS 8 H LYS 8 -4.520 -0.630 -6.586 46 HA LYS 8 HA LYS 8 -2.476 1.467 -6.413 47 HB2 LYS 8 HB2 LYS 8 -5.152 1.485 -7.394 48 HB3 LYS 8 HB3 LYS 8 -5.085 2.515 -5.972 49 HG2 LYS 8 HG2 LYS 8 -4.567 4.026 -7.586 50 HG3 LYS 8 HG3 LYS 8 -2.948 3.466 -7.171 51 HD2 LYS 8 HD2 LYS 8 -3.003 1.912 -9.064 52 HD3 LYS 8 HD3 LYS 8 -4.627 2.466 -9.475 53 HE2 LYS 8 HE2 LYS 8 -3.752 4.724 -9.851 54 HE3 LYS 8 HE3 LYS 8 -2.131 4.163 -9.447 55 HZ1 LYS 8 HZ1 LYS 8 -2.220 2.662 -11.340 56 HZ2 LYS 8 HZ2 LYS 8 -2.462 4.261 -11.835 57 HZ3 LYS 8 HZ3 LYS 8 -3.776 3.202 -11.727 58 H CYS 9 H CYS 9 -2.096 2.518 -4.544 59 HA CYS 9 HA CYS 9 -3.404 1.498 -2.094 60 HB2 CYS 9 HB2 CYS 9 -0.650 2.694 -2.490 61 HB3 CYS 9 HB3 CYS 9 -1.326 2.242 -0.934 62 H THR 10 H THR 10 -3.941 2.971 -0.460 63 HA THR 10 HA THR 10 -3.699 5.825 -0.969 64 HB THR 10 HB THR 10 -6.212 6.078 -0.386 65 HG1 THR 10 HG1 THR 10 -5.986 3.376 -0.720 66 HG21 THR 10 HG21 THR 10 -6.826 5.989 -2.762 67 HG22 THR 10 HG22 THR 10 -5.362 5.067 -3.102 68 HG23 THR 10 HG23 THR 10 -5.242 6.730 -2.530 69 H GLU 11 H GLU 11 -4.556 7.116 0.891 70 HA GLU 11 HA GLU 11 -3.351 6.397 3.289 71 HB2 GLU 11 HB2 GLU 11 -5.658 8.324 3.067 72 HB3 GLU 11 HB3 GLU 11 -4.372 8.330 4.264 73 HG2 GLU 11 HG2 GLU 11 -2.772 8.754 2.375 74 HG3 GLU 11 HG3 GLU 11 -4.182 9.006 1.349 75 H ILE 12 H ILE 12 -6.431 5.489 2.121 76 HA ILE 12 HA ILE 12 -7.155 4.406 4.763 77 HB ILE 12 HB ILE 12 -9.495 4.423 3.221 78 HG12 ILE 12 HG12 ILE 12 -9.707 6.995 2.954 79 HG13 ILE 12 HG13 ILE 12 -7.948 6.995 2.925 80 HG21 ILE 12 HG21 ILE 12 -9.376 4.620 5.623 81 HG22 ILE 12 HG22 ILE 12 -10.284 5.975 4.952 82 HG23 ILE 12 HG23 ILE 12 -8.618 6.206 5.482 83 HD11 ILE 12 HD11 ILE 12 -8.820 7.022 0.680 84 HD12 ILE 12 HD12 ILE 12 -9.770 5.570 0.998 85 HD13 ILE 12 HD13 ILE 12 -8.008 5.486 0.984 86 H SER 13 H SER 13 -6.281 3.499 1.590 87 HA SER 13 HA SER 13 -7.300 0.804 2.120 88 HB2 SER 13 HB2 SER 13 -7.487 2.204 -0.553 89 HB3 SER 13 HB3 SER 13 -7.886 0.510 -0.265 90 HG SER 13 HG SER 13 -9.398 2.697 0.130 91 H ILE 14 H ILE 14 -6.139 -0.908 1.361 92 HA ILE 14 HA ILE 14 -3.697 -0.487 -0.132 93 HB ILE 14 HB ILE 14 -2.275 -1.744 1.512 94 HG12 ILE 14 HG12 ILE 14 -3.176 -1.217 3.994 95 HG13 ILE 14 HG13 ILE 14 -4.719 -1.497 3.191 96 HG21 ILE 14 HG21 ILE 14 -3.276 0.947 2.391 97 HG22 ILE 14 HG22 ILE 14 -2.005 0.624 1.211 98 HG23 ILE 14 HG23 ILE 14 -1.764 0.199 2.906 99 HD11 ILE 14 HD11 ILE 14 -2.390 -3.404 3.263 100 HD12 ILE 14 HD12 ILE 14 -3.930 -3.688 2.449 101 HD13 ILE 14 HD13 ILE 14 -3.876 -3.534 4.206 102 HA PRO 15 HA PRO 15 -4.894 -4.564 -1.568 103 HB2 PRO 15 HB2 PRO 15 -2.668 -5.170 -3.009 104 HB3 PRO 15 HB3 PRO 15 -3.843 -3.957 -3.552 105 HG2 PRO 15 HG2 PRO 15 -1.207 -3.563 -2.219 106 HG3 PRO 15 HG3 PRO 15 -1.941 -2.670 -3.567 107 HD2 PRO 15 HD2 PRO 15 -1.942 -1.758 -1.013 108 HD3 PRO 15 HD3 PRO 15 -3.198 -1.355 -2.199 109 HA PRO 16 HA PRO 16 -2.821 -7.553 1.077 110 HB2 PRO 16 HB2 PRO 16 -2.635 -9.722 -0.833 111 HB3 PRO 16 HB3 PRO 16 -3.828 -9.501 0.458 112 HG2 PRO 16 HG2 PRO 16 -4.461 -9.391 -2.180 113 HG3 PRO 16 HG3 PRO 16 -5.345 -8.505 -0.921 114 HD2 PRO 16 HD2 PRO 16 -3.215 -7.511 -2.782 115 HD3 PRO 16 HD3 PRO 16 -4.754 -6.747 -2.321 116 H CYS 17 H CYS 17 -1.441 -8.055 -2.185 117 HA CYS 17 HA CYS 17 0.618 -8.424 -2.962 118 HB2 CYS 17 HB2 CYS 17 1.532 -6.469 -0.852 119 HB3 CYS 17 HB3 CYS 17 2.323 -6.822 -2.384 120 H CYS 18 H CYS 18 1.233 -10.414 -2.738 121 HA CYS 18 HA CYS 18 1.968 -11.657 -0.293 122 HB2 CYS 18 HB2 CYS 18 1.769 -12.429 -3.125 123 HB3 CYS 18 HB3 CYS 18 2.995 -13.302 -2.217 124 H SER 19 H SER 19 3.748 -10.110 -2.882 125 HA SER 19 HA SER 19 6.210 -10.258 -1.294 126 HB2 SER 19 HB2 SER 19 6.129 -11.113 -4.194 127 HB3 SER 19 HB3 SER 19 7.578 -10.976 -3.200 128 HG SER 19 HG SER 19 5.606 -12.530 -2.089 129 H ASN 20 H ASN 20 4.230 -8.605 -3.536 130 HA ASN 20 HA ASN 20 6.206 -6.754 -4.502 131 HB2 ASN 20 HB2 ASN 20 3.196 -6.814 -4.669 132 HB3 ASN 20 HB3 ASN 20 4.155 -5.522 -5.363 133 HD21 ASN 20 HD21 ASN 20 3.401 -6.018 -7.423 134 HD22 ASN 20 HD22 ASN 20 3.974 -7.390 -8.302 135 H PHE 21 H PHE 21 5.046 -4.266 -4.322 136 HA PHE 21 HA PHE 21 5.077 -3.726 -1.428 137 HB2 PHE 21 HB2 PHE 21 6.178 -1.566 -1.944 138 HB3 PHE 21 HB3 PHE 21 7.154 -2.948 -2.399 139 HD1 PHE 21 HD1 PHE 21 8.125 -3.009 -4.484 140 HD2 PHE 21 HD2 PHE 21 4.791 -0.431 -3.867 141 HE1 PHE 21 HE1 PHE 21 8.487 -2.018 -6.703 142 HE2 PHE 21 HE2 PHE 21 5.147 0.555 -6.093 143 HZ PHE 21 HZ PHE 21 6.997 -0.235 -7.510 144 H CYS 22 H CYS 22 3.964 -1.838 -0.703 145 HA CYS 22 HA CYS 22 1.782 -0.980 -2.481 146 HB2 CYS 22 HB2 CYS 22 0.867 -2.356 -0.683 147 HB3 CYS 22 HB3 CYS 22 1.711 -1.391 0.522 148 H LEU 23 H LEU 23 2.231 0.977 -3.137 149 HA LEU 23 HA LEU 23 4.017 2.703 -1.726 150 HB2 LEU 23 HB2 LEU 23 2.635 2.707 -4.341 151 HB3 LEU 23 HB3 LEU 23 3.149 4.260 -3.722 152 HG LEU 23 HG LEU 23 4.951 1.872 -4.208 153 HD11 LEU 23 HD11 LEU 23 5.875 3.383 -6.001 154 HD12 LEU 23 HD12 LEU 23 4.442 4.385 -5.776 155 HD13 LEU 23 HD13 LEU 23 4.275 2.713 -6.302 156 HD21 LEU 23 HD21 LEU 23 6.094 3.035 -2.560 157 HD22 LEU 23 HD22 LEU 23 5.448 4.596 -3.061 158 HD23 LEU 23 HD23 LEU 23 6.704 3.815 -4.018 159 H ARG 24 H ARG 24 2.288 2.419 0.081 160 HA ARG 24 HA ARG 24 0.340 4.605 0.070 161 HB2 ARG 24 HB2 ARG 24 0.035 2.099 0.943 162 HB3 ARG 24 HB3 ARG 24 0.723 2.773 2.407 163 HG2 ARG 24 HG2 ARG 24 -1.668 4.027 1.091 164 HG3 ARG 24 HG3 ARG 24 -1.833 2.656 2.182 165 HD2 ARG 24 HD2 ARG 24 -2.138 4.445 3.609 166 HD3 ARG 24 HD3 ARG 24 -0.421 4.108 3.816 167 HE ARG 24 HE ARG 24 -0.500 5.971 1.830 168 HH11 ARG 24 HH11 ARG 24 -1.749 5.883 5.111 169 HH12 ARG 24 HH12 ARG 24 -1.624 7.598 5.327 170 HH21 ARG 24 HH21 ARG 24 -0.357 8.216 2.133 171 HH22 ARG 24 HH22 ARG 24 -0.838 8.915 3.643 172 H TYR 25 H TYR 25 2.680 5.707 -0.103 173 HA TYR 25 HA TYR 25 4.149 6.089 2.305 174 HB2 TYR 25 HB2 TYR 25 4.748 6.460 -0.274 175 HB3 TYR 25 HB3 TYR 25 4.297 8.112 0.131 176 HD1 TYR 25 HD1 TYR 25 6.697 5.407 0.771 177 HD2 TYR 25 HD2 TYR 25 5.675 9.453 1.596 178 HE1 TYR 25 HE1 TYR 25 8.937 5.773 1.719 179 HE2 TYR 25 HE2 TYR 25 7.910 9.831 2.547 180 HH TYR 25 HH TYR 25 10.473 7.646 2.143 181 H ALA 26 H ALA 26 4.460 8.180 3.396 182 HA ALA 26 HA ALA 26 2.017 9.310 4.281 183 HB1 ALA 26 HB1 ALA 26 3.382 10.758 5.658 184 HB2 ALA 26 HB2 ALA 26 4.816 10.314 4.731 185 HB3 ALA 26 HB3 ALA 26 3.987 9.102 5.708 186 H GLY 27 H GLY 27 4.088 10.119 1.679 187 HA2 GLY 27 HA2 GLY 27 2.903 12.802 1.407 188 HA3 GLY 27 HA3 GLY 27 4.376 12.259 0.618 189 H GLN 28 H GLN 28 2.574 9.661 0.228 190 HA GLN 28 HA GLN 28 1.600 10.498 -2.404 191 HB2 GLN 28 HB2 GLN 28 2.156 7.783 -1.208 192 HB3 GLN 28 HB3 GLN 28 1.359 7.993 -2.760 193 HG2 GLN 28 HG2 GLN 28 3.330 9.165 -3.614 194 HG3 GLN 28 HG3 GLN 28 4.131 8.943 -2.059 195 HE21 GLN 28 HE21 GLN 28 3.032 7.397 -4.970 196 HE22 GLN 28 HE22 GLN 28 3.903 5.921 -4.757 197 H LYS 29 H LYS 29 -0.464 9.950 -3.154 198 HA LYS 29 HA LYS 29 -2.454 9.348 -1.064 199 HB2 LYS 29 HB2 LYS 29 -2.570 11.379 -3.290 200 HB3 LYS 29 HB3 LYS 29 -4.019 10.801 -2.480 201 HG2 LYS 29 HG2 LYS 29 -3.158 11.623 -0.346 202 HG3 LYS 29 HG3 LYS 29 -1.702 12.199 -1.158 203 HD2 LYS 29 HD2 LYS 29 -3.061 13.706 -2.527 204 HD3 LYS 29 HD3 LYS 29 -4.520 13.123 -1.720 205 HE2 LYS 29 HE2 LYS 29 -3.666 13.954 0.418 206 HE3 LYS 29 HE3 LYS 29 -2.210 14.536 -0.389 207 HZ1 LYS 29 HZ1 LYS 29 -3.579 16.031 -1.703 208 HZ2 LYS 29 HZ2 LYS 29 -3.805 16.315 -0.052 209 HZ3 LYS 29 HZ3 LYS 29 -4.977 15.470 -0.932 210 H SER 30 H SER 30 -0.998 8.157 -3.740 211 HA SER 30 HA SER 30 -3.012 6.201 -4.250 212 HB2 SER 30 HB2 SER 30 -2.385 8.186 -6.462 213 HB3 SER 30 HB3 SER 30 -3.225 6.656 -6.708 214 HG SER 30 HG SER 30 -4.566 7.722 -4.820 215 H GLY 31 H GLY 31 -1.317 4.867 -3.580 216 HA2 GLY 31 HA2 GLY 31 1.151 4.816 -5.121 217 HA3 GLY 31 HA3 GLY 31 0.778 3.835 -3.715 218 H THR 32 H THR 32 1.811 2.125 -5.121 219 HA THR 32 HA THR 32 -0.287 0.679 -6.471 220 HB THR 32 HB THR 32 0.494 2.010 -8.343 221 HG1 THR 32 HG1 THR 32 1.083 -0.741 -8.298 222 HG21 THR 32 HG21 THR 32 3.223 1.048 -7.524 223 HG22 THR 32 HG22 THR 32 2.685 2.692 -7.875 224 HG23 THR 32 HG23 THR 32 2.893 1.532 -9.187 225 H CYS 33 H CYS 33 -0.108 -1.425 -6.285 226 HA CYS 33 HA CYS 33 2.148 -2.600 -4.934 227 HB2 CYS 33 HB2 CYS 33 -0.233 -3.359 -4.551 228 HB3 CYS 33 HB3 CYS 33 -0.190 -4.078 -6.152 229 H ALA 34 H ALA 34 3.867 -3.262 -5.879 230 HA ALA 34 HA ALA 34 3.974 -4.430 -8.515 231 HB1 ALA 34 HB1 ALA 34 5.354 -1.819 -7.903 232 HB2 ALA 34 HB2 ALA 34 4.040 -2.063 -9.054 233 HB3 ALA 34 HB3 ALA 34 5.619 -2.791 -9.351 234 H ASN 35 H ASN 35 6.234 -5.191 -9.012 235 HA ASN 35 HA ASN 35 7.411 -6.310 -6.618 236 HB2 ASN 35 HB2 ASN 35 7.942 -6.689 -9.562 237 HB3 ASN 35 HB3 ASN 35 8.984 -7.400 -8.335 238 HD21 ASN 35 HD21 ASN 35 5.933 -7.534 -9.927 239 HD22 ASN 35 HD22 ASN 35 5.380 -9.004 -9.207 240 H ARG 36 H ARG 36 9.477 -6.051 -5.864 241 HA ARG 36 HA ARG 36 10.783 -3.543 -6.643 242 HB2 ARG 36 HB2 ARG 36 10.064 -4.314 -4.194 243 HB3 ARG 36 HB3 ARG 36 11.641 -5.089 -4.241 244 HG2 ARG 36 HG2 ARG 36 12.692 -2.937 -4.710 245 HG3 ARG 36 HG3 ARG 36 11.110 -2.156 -4.677 246 HD2 ARG 36 HD2 ARG 36 10.827 -2.847 -2.343 247 HD3 ARG 36 HD3 ARG 36 12.416 -3.611 -2.379 248 HE ARG 36 HE ARG 36 12.794 -0.977 -3.132 249 HH11 ARG 36 HH11 ARG 36 11.643 -2.648 -0.265 250 HH12 ARG 36 HH12 ARG 36 12.177 -1.403 0.815 251 HH21 ARG 36 HH21 ARG 36 13.218 0.455 0.002 252 HH22 ARG 36 HH22 ARG 36 13.484 0.640 -1.699 Start of MODEL 17 1 H PCA 1 H3 PCA 1 1.208 -13.499 -5.748 2 HA PCA 1 HA PCA 1 0.201 -15.691 -5.435 3 HB2 PCA 1 HB2 PCA 1 0.345 -15.754 -2.581 4 HB3 PCA 1 HB3 PCA 1 1.002 -16.926 -3.746 5 HG2 PCA 1 HG2 PCA 1 2.387 -14.924 -2.239 6 HG3 PCA 1 HG3 PCA 1 3.043 -16.192 -3.289 7 H CYS 2 H CYS 2 0.210 -12.753 -3.595 8 HA CYS 2 HA CYS 2 -2.735 -12.762 -3.537 9 HB2 CYS 2 HB2 CYS 2 -1.233 -11.374 -1.357 10 HB3 CYS 2 HB3 CYS 2 -2.858 -12.046 -1.339 11 H LYS 3 H LYS 3 0.120 -11.191 -4.412 12 HA LYS 3 HA LYS 3 -0.740 -8.483 -4.265 13 HB2 LYS 3 HB2 LYS 3 1.289 -7.922 -5.437 14 HB3 LYS 3 HB3 LYS 3 1.661 -9.156 -4.247 15 HG2 LYS 3 HG2 LYS 3 1.030 -10.072 -6.987 16 HG3 LYS 3 HG3 LYS 3 2.566 -9.253 -6.735 17 HD2 LYS 3 HD2 LYS 3 3.108 -10.855 -4.943 18 HD3 LYS 3 HD3 LYS 3 1.582 -11.686 -5.244 19 HE2 LYS 3 HE2 LYS 3 3.679 -11.302 -7.367 20 HE3 LYS 3 HE3 LYS 3 3.649 -12.704 -6.299 21 HZ1 LYS 3 HZ1 LYS 3 1.467 -11.888 -8.144 22 HZ2 LYS 3 HZ2 LYS 3 1.437 -13.235 -7.121 23 HZ3 LYS 3 HZ3 LYS 3 2.547 -13.166 -8.396 24 HA PRO 4 HA PRO 4 -2.915 -8.421 -8.223 25 HB2 PRO 4 HB2 PRO 4 -3.215 -5.575 -8.121 26 HB3 PRO 4 HB3 PRO 4 -4.396 -6.795 -7.615 27 HG2 PRO 4 HG2 PRO 4 -3.160 -5.041 -5.903 28 HG3 PRO 4 HG3 PRO 4 -3.860 -6.596 -5.422 29 HD2 PRO 4 HD2 PRO 4 -0.998 -5.914 -5.999 30 HD3 PRO 4 HD3 PRO 4 -1.684 -6.899 -4.690 31 H ASN 5 H ASN 5 -0.149 -6.493 -7.525 32 HA ASN 5 HA ASN 5 1.536 -5.550 -8.666 33 HB2 ASN 5 HB2 ASN 5 0.888 -7.298 -11.020 34 HB3 ASN 5 HB3 ASN 5 2.447 -6.644 -10.544 35 HD21 ASN 5 HD21 ASN 5 3.644 -7.666 -9.013 36 HD22 ASN 5 HD22 ASN 5 3.246 -9.221 -8.374 37 H GLY 6 H GLY 6 -1.177 -4.426 -8.997 38 HA2 GLY 6 HA2 GLY 6 -0.539 -2.325 -10.777 39 HA3 GLY 6 HA3 GLY 6 -1.661 -3.432 -11.555 40 H ALA 7 H ALA 7 -1.574 -2.653 -8.111 41 HA ALA 7 HA ALA 7 -4.216 -1.361 -8.419 42 HB1 ALA 7 HB1 ALA 7 -4.914 -2.263 -6.339 43 HB2 ALA 7 HB2 ALA 7 -3.289 -2.840 -5.973 44 HB3 ALA 7 HB3 ALA 7 -4.221 -3.590 -7.271 45 H LYS 8 H LYS 8 -4.665 0.487 -7.248 46 HA LYS 8 HA LYS 8 -2.365 2.036 -6.446 47 HB2 LYS 8 HB2 LYS 8 -5.028 2.556 -7.379 48 HB3 LYS 8 HB3 LYS 8 -4.722 3.475 -5.912 49 HG2 LYS 8 HG2 LYS 8 -2.941 4.639 -6.869 50 HG3 LYS 8 HG3 LYS 8 -2.775 3.478 -8.188 51 HD2 LYS 8 HD2 LYS 8 -4.892 4.194 -9.125 52 HD3 LYS 8 HD3 LYS 8 -5.142 5.299 -7.772 53 HE2 LYS 8 HE2 LYS 8 -3.144 6.554 -8.436 54 HE3 LYS 8 HE3 LYS 8 -2.900 5.449 -9.788 55 HZ1 LYS 8 HZ1 LYS 8 -5.252 7.222 -9.401 56 HZ2 LYS 8 HZ2 LYS 8 -5.028 6.158 -10.697 57 HZ3 LYS 8 HZ3 LYS 8 -3.990 7.479 -10.499 58 H CYS 9 H CYS 9 -1.791 2.686 -4.486 59 HA CYS 9 HA CYS 9 -3.271 1.645 -2.160 60 HB2 CYS 9 HB2 CYS 9 -0.378 2.473 -2.502 61 HB3 CYS 9 HB3 CYS 9 -1.094 2.039 -0.955 62 H THR 10 H THR 10 -4.103 3.020 -0.686 63 HA THR 10 HA THR 10 -3.320 5.846 -0.774 64 HB THR 10 HB THR 10 -5.807 6.401 -0.403 65 HG1 THR 10 HG1 THR 10 -5.917 3.713 -1.235 66 HG21 THR 10 HG21 THR 10 -4.583 7.006 -2.429 67 HG22 THR 10 HG22 THR 10 -6.225 6.500 -2.823 68 HG23 THR 10 HG23 THR 10 -4.874 5.400 -3.099 69 H GLU 11 H GLU 11 -4.277 7.074 1.110 70 HA GLU 11 HA GLU 11 -3.313 6.165 3.515 71 HB2 GLU 11 HB2 GLU 11 -3.860 8.517 2.894 72 HB3 GLU 11 HB3 GLU 11 -5.556 8.150 3.170 73 HG2 GLU 11 HG2 GLU 11 -5.185 7.799 5.488 74 HG3 GLU 11 HG3 GLU 11 -3.436 7.866 5.279 75 H ILE 12 H ILE 12 -6.428 5.516 2.165 76 HA ILE 12 HA ILE 12 -7.214 4.113 4.631 77 HB ILE 12 HB ILE 12 -9.549 4.494 3.104 78 HG12 ILE 12 HG12 ILE 12 -9.602 7.084 3.255 79 HG13 ILE 12 HG13 ILE 12 -7.847 6.981 3.221 80 HG21 ILE 12 HG21 ILE 12 -8.589 5.841 5.619 81 HG22 ILE 12 HG22 ILE 12 -9.438 4.299 5.507 82 HG23 ILE 12 HG23 ILE 12 -10.260 5.794 5.059 83 HD11 ILE 12 HD11 ILE 12 -7.958 5.850 1.060 84 HD12 ILE 12 HD12 ILE 12 -8.747 7.425 1.013 85 HD13 ILE 12 HD13 ILE 12 -9.718 5.955 1.096 86 H SER 13 H SER 13 -6.178 3.496 1.515 87 HA SER 13 HA SER 13 -7.486 0.880 1.574 88 HB2 SER 13 HB2 SER 13 -7.298 2.612 -0.895 89 HB3 SER 13 HB3 SER 13 -7.858 0.940 -0.872 90 HG SER 13 HG SER 13 -9.097 2.688 0.894 91 H ILE 14 H ILE 14 -6.331 -0.831 0.967 92 HA ILE 14 HA ILE 14 -3.824 -0.569 -0.453 93 HB ILE 14 HB ILE 14 -2.505 -1.857 1.237 94 HG12 ILE 14 HG12 ILE 14 -3.478 -1.308 3.695 95 HG13 ILE 14 HG13 ILE 14 -4.992 -1.566 2.833 96 HG21 ILE 14 HG21 ILE 14 -2.147 0.508 0.976 97 HG22 ILE 14 HG22 ILE 14 -1.968 0.046 2.669 98 HG23 ILE 14 HG23 ILE 14 -3.439 0.854 2.127 99 HD11 ILE 14 HD11 ILE 14 -4.216 -3.613 3.881 100 HD12 ILE 14 HD12 ILE 14 -2.697 -3.506 2.990 101 HD13 ILE 14 HD13 ILE 14 -4.210 -3.768 2.124 102 HA PRO 15 HA PRO 15 -5.243 -4.630 -1.765 103 HB2 PRO 15 HB2 PRO 15 -3.107 -5.391 -3.247 104 HB3 PRO 15 HB3 PRO 15 -4.203 -4.105 -3.784 105 HG2 PRO 15 HG2 PRO 15 -1.522 -3.891 -2.509 106 HG3 PRO 15 HG3 PRO 15 -2.209 -2.976 -3.868 107 HD2 PRO 15 HD2 PRO 15 -2.105 -2.015 -1.316 108 HD3 PRO 15 HD3 PRO 15 -3.328 -1.525 -2.504 109 HA PRO 16 HA PRO 16 -3.283 -7.634 0.928 110 HB2 PRO 16 HB2 PRO 16 -2.852 -9.791 -0.968 111 HB3 PRO 16 HB3 PRO 16 -4.133 -9.632 0.244 112 HG2 PRO 16 HG2 PRO 16 -4.607 -9.533 -2.420 113 HG3 PRO 16 HG3 PRO 16 -5.594 -8.673 -1.221 114 HD2 PRO 16 HD2 PRO 16 -3.390 -7.621 -2.952 115 HD3 PRO 16 HD3 PRO 16 -4.976 -6.903 -2.588 116 H CYS 17 H CYS 17 -1.551 -8.139 -2.164 117 HA CYS 17 HA CYS 17 0.609 -8.689 -2.629 118 HB2 CYS 17 HB2 CYS 17 1.445 -6.403 -0.883 119 HB3 CYS 17 HB3 CYS 17 2.075 -6.887 -2.453 120 H CYS 18 H CYS 18 1.121 -10.613 -1.821 121 HA CYS 18 HA CYS 18 1.966 -10.899 0.946 122 HB2 CYS 18 HB2 CYS 18 1.407 -12.820 -1.290 123 HB3 CYS 18 HB3 CYS 18 2.288 -13.351 0.138 124 H SER 19 H SER 19 3.481 -10.177 -2.010 125 HA SER 19 HA SER 19 6.079 -10.877 -0.843 126 HB2 SER 19 HB2 SER 19 5.238 -11.495 -3.674 127 HB3 SER 19 HB3 SER 19 6.900 -11.599 -3.092 128 HG SER 19 HG SER 19 5.890 -13.627 -2.987 129 H ASN 20 H ASN 20 4.299 -8.892 -3.068 130 HA ASN 20 HA ASN 20 6.651 -7.321 -3.702 131 HB2 ASN 20 HB2 ASN 20 3.844 -7.360 -4.773 132 HB3 ASN 20 HB3 ASN 20 5.019 -6.135 -5.253 133 HD21 ASN 20 HD21 ASN 20 3.707 -8.446 -6.667 134 HD22 ASN 20 HD22 ASN 20 5.011 -9.310 -7.397 135 H PHE 21 H PHE 21 5.103 -4.802 -4.109 136 HA PHE 21 HA PHE 21 5.000 -3.997 -1.278 137 HB2 PHE 21 HB2 PHE 21 5.955 -1.838 -1.918 138 HB3 PHE 21 HB3 PHE 21 7.018 -3.154 -2.375 139 HD1 PHE 21 HD1 PHE 21 7.846 -3.276 -4.536 140 HD2 PHE 21 HD2 PHE 21 4.475 -0.792 -3.773 141 HE1 PHE 21 HE1 PHE 21 8.050 -2.319 -6.787 142 HE2 PHE 21 HE2 PHE 21 4.675 0.161 -6.034 143 HZ PHE 21 HZ PHE 21 6.466 -0.594 -7.537 144 H CYS 22 H CYS 22 3.897 -1.978 -0.847 145 HA CYS 22 HA CYS 22 1.695 -1.288 -2.647 146 HB2 CYS 22 HB2 CYS 22 0.646 -2.722 -0.991 147 HB3 CYS 22 HB3 CYS 22 1.458 -1.879 0.322 148 H LEU 23 H LEU 23 2.369 0.666 -3.236 149 HA LEU 23 HA LEU 23 3.986 2.330 -1.597 150 HB2 LEU 23 HB2 LEU 23 2.730 2.629 -4.289 151 HB3 LEU 23 HB3 LEU 23 3.504 4.000 -3.526 152 HG LEU 23 HG LEU 23 4.868 1.373 -4.156 153 HD11 LEU 23 HD11 LEU 23 4.883 4.016 -5.597 154 HD12 LEU 23 HD12 LEU 23 4.289 2.470 -6.199 155 HD13 LEU 23 HD13 LEU 23 6.013 2.701 -5.913 156 HD21 LEU 23 HD21 LEU 23 5.837 3.971 -2.984 157 HD22 LEU 23 HD22 LEU 23 6.931 2.890 -3.844 158 HD23 LEU 23 HD23 LEU 23 6.098 2.329 -2.395 159 H ARG 24 H ARG 24 2.275 2.172 0.142 160 HA ARG 24 HA ARG 24 0.231 4.253 -0.029 161 HB2 ARG 24 HB2 ARG 24 0.048 1.839 1.056 162 HB3 ARG 24 HB3 ARG 24 0.751 2.641 2.446 163 HG2 ARG 24 HG2 ARG 24 -1.701 3.764 1.135 164 HG3 ARG 24 HG3 ARG 24 -1.826 2.408 2.252 165 HD2 ARG 24 HD2 ARG 24 -2.149 4.207 3.657 166 HD3 ARG 24 HD3 ARG 24 -0.421 3.922 3.839 167 HE ARG 24 HE ARG 24 -0.722 5.764 1.786 168 HH11 ARG 24 HH11 ARG 24 -1.391 5.641 5.233 169 HH12 ARG 24 HH12 ARG 24 -1.195 7.348 5.447 170 HH21 ARG 24 HH21 ARG 24 -0.479 7.999 2.092 171 HH22 ARG 24 HH22 ARG 24 -0.680 8.681 3.671 172 H TYR 25 H TYR 25 2.418 5.524 -0.343 173 HA TYR 25 HA TYR 25 3.862 6.233 2.025 174 HB2 TYR 25 HB2 TYR 25 4.005 6.835 -0.840 175 HB3 TYR 25 HB3 TYR 25 4.478 8.179 0.196 176 HD1 TYR 25 HD1 TYR 25 6.468 8.054 1.566 177 HD2 TYR 25 HD2 TYR 25 5.291 4.763 -0.859 178 HE1 TYR 25 HE1 TYR 25 8.688 7.039 1.875 179 HE2 TYR 25 HE2 TYR 25 7.506 3.738 -0.557 180 HH TYR 25 HH TYR 25 9.797 4.435 0.005 181 H ALA 26 H ALA 26 4.053 8.415 2.863 182 HA ALA 26 HA ALA 26 1.477 9.640 3.286 183 HB1 ALA 26 HB1 ALA 26 3.030 9.297 5.137 184 HB2 ALA 26 HB2 ALA 26 2.618 11.000 4.937 185 HB3 ALA 26 HB3 ALA 26 4.176 10.397 4.373 186 H GLY 27 H GLY 27 4.200 10.208 1.273 187 HA2 GLY 27 HA2 GLY 27 3.325 12.963 0.693 188 HA3 GLY 27 HA3 GLY 27 4.914 12.311 0.332 189 H GLN 28 H GLN 28 2.130 10.363 -0.352 190 HA GLN 28 HA GLN 28 2.232 11.092 -3.192 191 HB2 GLN 28 HB2 GLN 28 2.368 8.317 -2.027 192 HB3 GLN 28 HB3 GLN 28 1.900 8.615 -3.694 193 HG2 GLN 28 HG2 GLN 28 4.069 9.692 -4.098 194 HG3 GLN 28 HG3 GLN 28 4.536 9.351 -2.433 195 HE21 GLN 28 HE21 GLN 28 3.928 8.005 -5.578 196 HE22 GLN 28 HE22 GLN 28 4.647 6.462 -5.281 197 H LYS 29 H LYS 29 0.473 9.278 -0.738 198 HA LYS 29 HA LYS 29 -1.721 8.932 -0.276 199 HB2 LYS 29 HB2 LYS 29 -1.992 11.517 -1.810 200 HB3 LYS 29 HB3 LYS 29 -3.369 10.711 -1.073 201 HG2 LYS 29 HG2 LYS 29 -2.306 10.901 1.121 202 HG3 LYS 29 HG3 LYS 29 -0.925 11.711 0.379 203 HD2 LYS 29 HD2 LYS 29 -2.392 13.520 -0.374 204 HD3 LYS 29 HD3 LYS 29 -3.774 12.709 0.364 205 HE2 LYS 29 HE2 LYS 29 -2.716 12.914 2.562 206 HE3 LYS 29 HE3 LYS 29 -1.336 13.723 1.822 207 HZ1 LYS 29 HZ1 LYS 29 -2.871 15.309 2.795 208 HZ2 LYS 29 HZ2 LYS 29 -4.130 14.730 1.826 209 HZ3 LYS 29 HZ3 LYS 29 -2.806 15.506 1.116 210 H SER 30 H SER 30 -0.466 8.126 -3.034 211 HA SER 30 HA SER 30 -2.639 6.564 -3.947 212 HB2 SER 30 HB2 SER 30 -2.826 7.549 -6.258 213 HB3 SER 30 HB3 SER 30 -3.479 8.587 -4.991 214 HG SER 30 HG SER 30 -1.003 8.835 -6.346 215 H GLY 31 H GLY 31 -0.817 5.180 -3.398 216 HA2 GLY 31 HA2 GLY 31 1.402 5.144 -5.305 217 HA3 GLY 31 HA3 GLY 31 1.272 4.199 -3.830 218 H THR 32 H THR 32 1.866 2.265 -4.964 219 HA THR 32 HA THR 32 -0.390 0.914 -6.103 220 HB THR 32 HB THR 32 0.331 2.071 -8.126 221 HG1 THR 32 HG1 THR 32 0.881 -0.715 -8.023 222 HG21 THR 32 HG21 THR 32 3.035 0.860 -7.538 223 HG22 THR 32 HG22 THR 32 2.632 2.562 -7.775 224 HG23 THR 32 HG23 THR 32 2.582 1.445 -9.138 225 H CYS 33 H CYS 33 -0.166 -1.268 -6.300 226 HA CYS 33 HA CYS 33 2.150 -2.481 -4.983 227 HB2 CYS 33 HB2 CYS 33 -0.108 -3.093 -4.124 228 HB3 CYS 33 HB3 CYS 33 -0.514 -3.756 -5.701 229 H ALA 34 H ALA 34 3.651 -3.365 -6.190 230 HA ALA 34 HA ALA 34 3.084 -4.265 -8.901 231 HB1 ALA 34 HB1 ALA 34 4.951 -3.030 -9.785 232 HB2 ALA 34 HB2 ALA 34 5.338 -2.420 -8.178 233 HB3 ALA 34 HB3 ALA 34 3.843 -1.927 -8.969 234 H ASN 35 H ASN 35 6.345 -3.831 -7.816 235 HA ASN 35 HA ASN 35 6.693 -6.480 -6.706 236 HB2 ASN 35 HB2 ASN 35 7.596 -5.823 -9.495 237 HB3 ASN 35 HB3 ASN 35 8.583 -6.889 -8.501 238 HD21 ASN 35 HD21 ASN 35 5.604 -6.512 -10.217 239 HD22 ASN 35 HD22 ASN 35 5.094 -8.159 -10.112 240 H ARG 36 H ARG 36 8.178 -6.376 -5.187 241 HA ARG 36 HA ARG 36 9.982 -4.078 -5.088 242 HB2 ARG 36 HB2 ARG 36 8.425 -5.053 -3.153 243 HB3 ARG 36 HB3 ARG 36 9.833 -6.065 -2.869 244 HG2 ARG 36 HG2 ARG 36 11.220 -4.075 -2.590 245 HG3 ARG 36 HG3 ARG 36 9.813 -3.052 -2.890 246 HD2 ARG 36 HD2 ARG 36 8.710 -3.999 -0.920 247 HD3 ARG 36 HD3 ARG 36 10.119 -5.015 -0.620 248 HE ARG 36 HE ARG 36 10.984 -2.365 -0.733 249 HH11 ARG 36 HH11 ARG 36 8.975 -4.354 1.351 250 HH12 ARG 36 HH12 ARG 36 9.319 -3.419 2.767 251 HH21 ARG 36 HH21 ARG 36 10.702 -1.610 2.644 252 HH22 ARG 36 HH22 ARG 36 11.420 -1.156 1.134 Start of MODEL 18 1 H PCA 1 H3 PCA 1 1.691 -13.828 -2.888 2 HA PCA 1 HA PCA 1 0.477 -15.579 -4.966 3 HB2 PCA 1 HB2 PCA 1 -0.116 -16.204 -2.230 4 HB3 PCA 1 HB3 PCA 1 0.741 -17.191 -3.435 5 HG2 PCA 1 HG2 PCA 1 1.822 -15.671 -1.262 6 HG3 PCA 1 HG3 PCA 1 2.647 -16.767 -2.385 7 H CYS 2 H CYS 2 0.100 -12.834 -2.973 8 HA CYS 2 HA CYS 2 -2.816 -12.908 -3.365 9 HB2 CYS 2 HB2 CYS 2 -3.168 -11.865 -1.204 10 HB3 CYS 2 HB3 CYS 2 -2.259 -13.355 -1.001 11 H LYS 3 H LYS 3 0.027 -11.288 -4.033 12 HA LYS 3 HA LYS 3 -0.863 -8.583 -3.953 13 HB2 LYS 3 HB2 LYS 3 1.158 -8.069 -5.292 14 HB3 LYS 3 HB3 LYS 3 1.533 -9.044 -3.881 15 HG2 LYS 3 HG2 LYS 3 1.018 -10.501 -6.395 16 HG3 LYS 3 HG3 LYS 3 2.503 -9.555 -6.304 17 HD2 LYS 3 HD2 LYS 3 3.125 -10.739 -4.248 18 HD3 LYS 3 HD3 LYS 3 1.642 -11.687 -4.343 19 HE2 LYS 3 HE2 LYS 3 3.336 -13.066 -5.227 20 HE3 LYS 3 HE3 LYS 3 2.440 -12.460 -6.619 21 HZ1 LYS 3 HZ1 LYS 3 5.029 -11.389 -5.626 22 HZ2 LYS 3 HZ2 LYS 3 4.170 -10.801 -6.958 23 HZ3 LYS 3 HZ3 LYS 3 4.820 -12.362 -6.995 24 HA PRO 4 HA PRO 4 -2.937 -8.676 -7.946 25 HB2 PRO 4 HB2 PRO 4 -3.539 -5.940 -7.977 26 HB3 PRO 4 HB3 PRO 4 -4.506 -7.204 -7.201 27 HG2 PRO 4 HG2 PRO 4 -3.151 -5.115 -5.904 28 HG3 PRO 4 HG3 PRO 4 -3.890 -6.533 -5.146 29 HD2 PRO 4 HD2 PRO 4 -1.033 -6.040 -5.849 30 HD3 PRO 4 HD3 PRO 4 -1.729 -6.937 -4.483 31 H ASN 5 H ASN 5 -0.194 -6.679 -7.370 32 HA ASN 5 HA ASN 5 1.221 -5.417 -8.609 33 HB2 ASN 5 HB2 ASN 5 1.510 -6.895 -11.003 34 HB3 ASN 5 HB3 ASN 5 2.561 -6.890 -9.598 35 HD21 ASN 5 HD21 ASN 5 2.560 -8.604 -8.230 36 HD22 ASN 5 HD22 ASN 5 1.701 -10.072 -8.535 37 H GLY 6 H GLY 6 0.415 -3.548 -9.138 38 HA2 GLY 6 HA2 GLY 6 0.117 -2.068 -11.051 39 HA3 GLY 6 HA3 GLY 6 -0.930 -3.293 -11.752 40 H ALA 7 H ALA 7 -1.340 -2.910 -8.386 41 HA ALA 7 HA ALA 7 -3.895 -1.535 -8.835 42 HB1 ALA 7 HB1 ALA 7 -2.959 -2.930 -6.336 43 HB2 ALA 7 HB2 ALA 7 -3.860 -3.717 -7.632 44 HB3 ALA 7 HB3 ALA 7 -4.598 -2.403 -6.718 45 H LYS 8 H LYS 8 -4.552 0.236 -7.529 46 HA LYS 8 HA LYS 8 -2.339 1.945 -6.742 47 HB2 LYS 8 HB2 LYS 8 -5.058 2.319 -7.681 48 HB3 LYS 8 HB3 LYS 8 -4.695 3.342 -6.297 49 HG2 LYS 8 HG2 LYS 8 -2.984 4.456 -7.412 50 HG3 LYS 8 HG3 LYS 8 -2.838 3.195 -8.640 51 HD2 LYS 8 HD2 LYS 8 -4.993 3.804 -9.565 52 HD3 LYS 8 HD3 LYS 8 -5.225 5.006 -8.293 53 HE2 LYS 8 HE2 LYS 8 -3.272 6.239 -9.110 54 HE3 LYS 8 HE3 LYS 8 -3.048 5.038 -10.382 55 HZ1 LYS 8 HZ1 LYS 8 -4.196 6.994 -11.206 56 HZ2 LYS 8 HZ2 LYS 8 -5.423 6.792 -10.059 57 HZ3 LYS 8 HZ3 LYS 8 -5.210 5.640 -11.279 58 H CYS 9 H CYS 9 -2.023 2.862 -4.787 59 HA CYS 9 HA CYS 9 -3.493 1.724 -2.490 60 HB2 CYS 9 HB2 CYS 9 -0.603 2.498 -2.850 61 HB3 CYS 9 HB3 CYS 9 -1.317 2.384 -1.251 62 H THR 10 H THR 10 -4.212 3.115 -0.911 63 HA THR 10 HA THR 10 -3.612 5.969 -1.165 64 HB THR 10 HB THR 10 -6.470 5.357 -0.633 65 HG1 THR 10 HG1 THR 10 -5.178 4.668 -3.002 66 HG21 THR 10 HG21 THR 10 -5.052 7.422 -2.324 67 HG22 THR 10 HG22 THR 10 -5.617 7.653 -0.670 68 HG23 THR 10 HG23 THR 10 -6.779 7.393 -1.971 69 H GLU 11 H GLU 11 -4.506 7.216 0.721 70 HA GLU 11 HA GLU 11 -3.442 6.499 3.109 71 HB2 GLU 11 HB2 GLU 11 -4.416 8.733 2.367 72 HB3 GLU 11 HB3 GLU 11 -5.962 8.131 2.944 73 HG2 GLU 11 HG2 GLU 11 -5.125 7.957 5.183 74 HG3 GLU 11 HG3 GLU 11 -3.497 8.372 4.649 75 H ILE 12 H ILE 12 -6.660 5.697 2.032 76 HA ILE 12 HA ILE 12 -7.030 4.018 4.421 77 HB ILE 12 HB ILE 12 -9.574 4.420 3.282 78 HG12 ILE 12 HG12 ILE 12 -9.715 6.978 3.697 79 HG13 ILE 12 HG13 ILE 12 -7.978 6.977 3.416 80 HG21 ILE 12 HG21 ILE 12 -10.051 5.489 5.437 81 HG22 ILE 12 HG22 ILE 12 -8.320 5.576 5.762 82 HG23 ILE 12 HG23 ILE 12 -9.111 4.007 5.614 83 HD11 ILE 12 HD11 ILE 12 -8.341 6.053 1.186 84 HD12 ILE 12 HD12 ILE 12 -9.200 7.576 1.408 85 HD13 ILE 12 HD13 ILE 12 -10.081 6.050 1.471 86 H SER 13 H SER 13 -6.092 3.601 1.396 87 HA SER 13 HA SER 13 -7.582 1.095 1.105 88 HB2 SER 13 HB2 SER 13 -8.480 2.831 -0.473 89 HB3 SER 13 HB3 SER 13 -6.892 2.871 -1.238 90 HG SER 13 HG SER 13 -8.443 0.513 -0.960 91 H ILE 14 H ILE 14 -6.373 -0.630 0.893 92 HA ILE 14 HA ILE 14 -3.828 -0.551 -0.488 93 HB ILE 14 HB ILE 14 -2.551 -1.680 1.309 94 HG12 ILE 14 HG12 ILE 14 -3.614 -1.037 3.714 95 HG13 ILE 14 HG13 ILE 14 -5.088 -1.393 2.816 96 HG21 ILE 14 HG21 ILE 14 -3.556 1.052 2.045 97 HG22 ILE 14 HG22 ILE 14 -2.217 0.670 0.962 98 HG23 ILE 14 HG23 ILE 14 -2.095 0.294 2.681 99 HD11 ILE 14 HD11 ILE 14 -4.271 -3.360 3.984 100 HD12 ILE 14 HD12 ILE 14 -2.728 -3.234 3.140 101 HD13 ILE 14 HD13 ILE 14 -4.199 -3.593 2.238 102 HA PRO 15 HA PRO 15 -5.375 -4.664 -1.470 103 HB2 PRO 15 HB2 PRO 15 -3.366 -5.513 -3.058 104 HB3 PRO 15 HB3 PRO 15 -4.458 -4.216 -3.575 105 HG2 PRO 15 HG2 PRO 15 -1.707 -4.033 -2.450 106 HG3 PRO 15 HG3 PRO 15 -2.427 -3.173 -3.828 107 HD2 PRO 15 HD2 PRO 15 -2.186 -2.075 -1.338 108 HD3 PRO 15 HD3 PRO 15 -3.451 -1.617 -2.496 109 HA PRO 16 HA PRO 16 -3.241 -7.543 1.247 110 HB2 PRO 16 HB2 PRO 16 -2.700 -9.724 -0.597 111 HB3 PRO 16 HB3 PRO 16 -3.970 -9.608 0.634 112 HG2 PRO 16 HG2 PRO 16 -4.491 -9.610 -2.022 113 HG3 PRO 16 HG3 PRO 16 -5.508 -8.779 -0.830 114 HD2 PRO 16 HD2 PRO 16 -3.416 -7.648 -2.637 115 HD3 PRO 16 HD3 PRO 16 -5.029 -7.011 -2.244 116 H CYS 17 H CYS 17 -1.508 -7.916 -1.858 117 HA CYS 17 HA CYS 17 0.666 -8.252 -2.395 118 HB2 CYS 17 HB2 CYS 17 1.333 -6.148 -0.357 119 HB3 CYS 17 HB3 CYS 17 2.134 -6.477 -1.888 120 H CYS 18 H CYS 18 1.375 -10.218 -1.881 121 HA CYS 18 HA CYS 18 2.194 -10.840 0.840 122 HB2 CYS 18 HB2 CYS 18 1.832 -12.484 -1.647 123 HB3 CYS 18 HB3 CYS 18 2.671 -13.133 -0.244 124 H SER 19 H SER 19 3.585 -10.261 -2.291 125 HA SER 19 HA SER 19 6.269 -10.336 -1.089 126 HB2 SER 19 HB2 SER 19 5.578 -11.341 -3.861 127 HB3 SER 19 HB3 SER 19 7.197 -11.265 -3.167 128 HG SER 19 HG SER 19 5.031 -12.797 -2.149 129 H ASN 20 H ASN 20 3.964 -8.724 -2.985 130 HA ASN 20 HA ASN 20 5.830 -6.934 -4.290 131 HB2 ASN 20 HB2 ASN 20 2.832 -7.185 -4.262 132 HB3 ASN 20 HB3 ASN 20 3.629 -5.809 -5.006 133 HD21 ASN 20 HD21 ASN 20 4.969 -9.056 -5.048 134 HD22 ASN 20 HD22 ASN 20 4.754 -9.324 -6.741 135 H PHE 21 H PHE 21 4.837 -4.480 -4.159 136 HA PHE 21 HA PHE 21 4.851 -3.796 -1.293 137 HB2 PHE 21 HB2 PHE 21 6.044 -1.705 -1.957 138 HB3 PHE 21 HB3 PHE 21 6.969 -3.167 -2.248 139 HD1 PHE 21 HD1 PHE 21 7.885 -3.576 -4.333 140 HD2 PHE 21 HD2 PHE 21 4.821 -0.646 -3.974 141 HE1 PHE 21 HE1 PHE 21 8.336 -2.835 -6.634 142 HE2 PHE 21 HE2 PHE 21 5.266 0.101 -6.278 143 HZ PHE 21 HZ PHE 21 7.027 -0.993 -7.609 144 H CYS 22 H CYS 22 3.733 -1.927 -0.643 145 HA CYS 22 HA CYS 22 1.709 -0.953 -2.548 146 HB2 CYS 22 HB2 CYS 22 0.562 -2.259 -0.878 147 HB3 CYS 22 HB3 CYS 22 1.453 -1.482 0.424 148 H LEU 23 H LEU 23 2.315 0.990 -3.158 149 HA LEU 23 HA LEU 23 4.074 2.613 -1.593 150 HB2 LEU 23 HB2 LEU 23 2.816 2.858 -4.287 151 HB3 LEU 23 HB3 LEU 23 3.608 4.244 -3.572 152 HG LEU 23 HG LEU 23 4.893 1.578 -4.203 153 HD11 LEU 23 HD11 LEU 23 6.175 2.927 -5.841 154 HD12 LEU 23 HD12 LEU 23 5.126 4.298 -5.477 155 HD13 LEU 23 HD13 LEU 23 4.450 2.837 -6.192 156 HD21 LEU 23 HD21 LEU 23 5.901 3.998 -2.750 157 HD22 LEU 23 HD22 LEU 23 7.011 3.066 -3.753 158 HD23 LEU 23 HD23 LEU 23 6.177 2.289 -2.408 159 H ARG 24 H ARG 24 2.116 2.342 0.010 160 HA ARG 24 HA ARG 24 0.289 4.618 -0.100 161 HB2 ARG 24 HB2 ARG 24 -0.161 2.129 0.736 162 HB3 ARG 24 HB3 ARG 24 0.468 2.758 2.246 163 HG2 ARG 24 HG2 ARG 24 -1.777 4.164 0.837 164 HG3 ARG 24 HG3 ARG 24 -2.089 2.744 1.826 165 HD2 ARG 24 HD2 ARG 24 -2.409 4.452 3.341 166 HD3 ARG 24 HD3 ARG 24 -0.728 4.021 3.640 167 HE ARG 24 HE ARG 24 -0.609 6.007 1.765 168 HH11 ARG 24 HH11 ARG 24 -1.997 5.760 4.982 169 HH12 ARG 24 HH12 ARG 24 -1.794 7.446 5.325 170 HH21 ARG 24 HH21 ARG 24 -0.364 8.216 2.233 171 HH22 ARG 24 HH22 ARG 24 -0.871 8.833 3.771 172 H TYR 25 H TYR 25 2.659 5.645 -0.124 173 HA TYR 25 HA TYR 25 4.050 5.979 2.316 174 HB2 TYR 25 HB2 TYR 25 4.611 6.503 -0.282 175 HB3 TYR 25 HB3 TYR 25 4.269 8.129 0.302 176 HD1 TYR 25 HD1 TYR 25 6.512 5.237 0.593 177 HD2 TYR 25 HD2 TYR 25 5.747 9.220 1.877 178 HE1 TYR 25 HE1 TYR 25 8.786 5.369 1.521 179 HE2 TYR 25 HE2 TYR 25 8.017 9.362 2.809 180 HH TYR 25 HH TYR 25 9.776 7.849 3.614 181 H ALA 26 H ALA 26 4.313 7.973 3.542 182 HA ALA 26 HA ALA 26 1.831 9.120 4.330 183 HB1 ALA 26 HB1 ALA 26 3.125 10.386 5.939 184 HB2 ALA 26 HB2 ALA 26 4.617 9.940 5.109 185 HB3 ALA 26 HB3 ALA 26 3.647 8.702 5.907 186 H GLY 27 H GLY 27 4.274 10.084 2.099 187 HA2 GLY 27 HA2 GLY 27 3.196 12.812 1.908 188 HA3 GLY 27 HA3 GLY 27 4.720 12.265 1.229 189 H GLN 28 H GLN 28 2.389 9.955 0.646 190 HA GLN 28 HA GLN 28 1.661 11.108 -1.967 191 HB2 GLN 28 HB2 GLN 28 2.613 8.308 -1.356 192 HB3 GLN 28 HB3 GLN 28 1.775 8.725 -2.844 193 HG2 GLN 28 HG2 GLN 28 3.550 10.318 -3.394 194 HG3 GLN 28 HG3 GLN 28 4.392 9.887 -1.906 195 HE21 GLN 28 HE21 GLN 28 3.490 8.853 -5.098 196 HE22 GLN 28 HE22 GLN 28 4.565 7.503 -5.185 197 H LYS 29 H LYS 29 -0.308 10.368 -2.876 198 HA LYS 29 HA LYS 29 -2.155 9.076 -0.980 199 HB2 LYS 29 HB2 LYS 29 -2.594 11.535 -2.671 200 HB3 LYS 29 HB3 LYS 29 -3.938 10.586 -2.052 201 HG2 LYS 29 HG2 LYS 29 -3.156 10.980 0.237 202 HG3 LYS 29 HG3 LYS 29 -1.823 11.949 -0.395 203 HD2 LYS 29 HD2 LYS 29 -3.423 13.516 -1.376 204 HD3 LYS 29 HD3 LYS 29 -4.759 12.543 -0.760 205 HE2 LYS 29 HE2 LYS 29 -3.994 12.951 1.531 206 HE3 LYS 29 HE3 LYS 29 -2.663 13.928 0.910 207 HZ1 LYS 29 HZ1 LYS 29 -4.501 15.308 1.642 208 HZ2 LYS 29 HZ2 LYS 29 -5.552 14.528 0.572 209 HZ3 LYS 29 HZ3 LYS 29 -4.278 15.464 -0.027 210 H SER 30 H SER 30 -0.545 8.278 -3.510 211 HA SER 30 HA SER 30 -2.557 6.566 -4.622 212 HB2 SER 30 HB2 SER 30 -2.212 7.316 -6.999 213 HB3 SER 30 HB3 SER 30 -3.070 8.490 -6.001 214 HG SER 30 HG SER 30 -0.399 8.556 -6.912 215 H GLY 31 H GLY 31 -1.153 4.991 -3.823 216 HA2 GLY 31 HA2 GLY 31 1.513 4.794 -5.019 217 HA3 GLY 31 HA3 GLY 31 0.902 3.830 -3.685 218 H THR 32 H THR 32 1.938 2.060 -5.072 219 HA THR 32 HA THR 32 -0.166 0.819 -6.595 220 HB THR 32 HB THR 32 0.720 2.085 -8.419 221 HG1 THR 32 HG1 THR 32 1.330 -0.650 -8.351 222 HG21 THR 32 HG21 THR 32 3.168 1.716 -9.121 223 HG22 THR 32 HG22 THR 32 3.426 1.178 -7.461 224 HG23 THR 32 HG23 THR 32 2.856 2.817 -7.780 225 H CYS 33 H CYS 33 -0.236 -1.165 -5.821 226 HA CYS 33 HA CYS 33 2.018 -2.491 -4.697 227 HB2 CYS 33 HB2 CYS 33 -0.300 -3.012 -3.963 228 HB3 CYS 33 HB3 CYS 33 -0.603 -3.774 -5.521 229 H ALA 34 H ALA 34 3.620 -3.134 -5.789 230 HA ALA 34 HA ALA 34 3.356 -4.599 -8.300 231 HB1 ALA 34 HB1 ALA 34 5.051 -2.139 -7.895 232 HB2 ALA 34 HB2 ALA 34 3.693 -2.319 -9.003 233 HB3 ALA 34 HB3 ALA 34 5.183 -3.222 -9.281 234 H ASN 35 H ASN 35 5.460 -5.641 -8.894 235 HA ASN 35 HA ASN 35 6.758 -6.611 -6.456 236 HB2 ASN 35 HB2 ASN 35 7.673 -8.416 -8.057 237 HB3 ASN 35 HB3 ASN 35 5.968 -8.469 -7.644 238 HD21 ASN 35 HD21 ASN 35 4.541 -8.566 -9.247 239 HD22 ASN 35 HD22 ASN 35 4.888 -8.298 -10.917 240 H ARG 36 H ARG 36 8.840 -6.375 -6.005 241 HA ARG 36 HA ARG 36 10.438 -4.705 -7.811 242 HB2 ARG 36 HB2 ARG 36 9.944 -4.294 -5.223 243 HB3 ARG 36 HB3 ARG 36 11.342 -5.343 -5.041 244 HG2 ARG 36 HG2 ARG 36 12.676 -3.821 -6.396 245 HG3 ARG 36 HG3 ARG 36 11.271 -2.775 -6.614 246 HD2 ARG 36 HD2 ARG 36 11.179 -2.411 -4.190 247 HD3 ARG 36 HD3 ARG 36 12.593 -3.445 -3.985 248 HE ARG 36 HE ARG 36 13.327 -1.471 -5.774 249 HH11 ARG 36 HH11 ARG 36 12.269 -1.576 -2.427 250 HH12 ARG 36 HH12 ARG 36 13.143 -0.147 -1.985 251 HH21 ARG 36 HH21 ARG 36 14.382 0.968 -3.540 252 HH22 ARG 36 HH22 ARG 36 14.463 0.399 -5.173 Start of MODEL 19 1 H PCA 1 H3 PCA 1 1.726 -13.196 -4.419 2 HA PCA 1 HA PCA 1 0.708 -15.340 -5.010 3 HB2 PCA 1 HB2 PCA 1 0.011 -16.100 -2.333 4 HB3 PCA 1 HB3 PCA 1 0.957 -17.008 -3.535 5 HG2 PCA 1 HG2 PCA 1 1.884 -15.552 -1.251 6 HG3 PCA 1 HG3 PCA 1 2.796 -16.574 -2.376 7 H CYS 2 H CYS 2 0.169 -12.696 -2.918 8 HA CYS 2 HA CYS 2 -2.727 -12.849 -3.417 9 HB2 CYS 2 HB2 CYS 2 -3.177 -11.857 -1.253 10 HB3 CYS 2 HB3 CYS 2 -2.208 -13.309 -1.042 11 H LYS 3 H LYS 3 0.052 -11.162 -4.064 12 HA LYS 3 HA LYS 3 -0.965 -8.484 -4.001 13 HB2 LYS 3 HB2 LYS 3 1.205 -8.453 -5.761 14 HB3 LYS 3 HB3 LYS 3 1.230 -8.024 -4.068 15 HG2 LYS 3 HG2 LYS 3 2.988 -9.540 -4.347 16 HG3 LYS 3 HG3 LYS 3 1.698 -10.483 -3.602 17 HD2 LYS 3 HD2 LYS 3 1.186 -11.576 -5.625 18 HD3 LYS 3 HD3 LYS 3 2.088 -10.402 -6.584 19 HE2 LYS 3 HE2 LYS 3 4.175 -11.220 -5.708 20 HE3 LYS 3 HE3 LYS 3 3.331 -12.299 -4.597 21 HZ1 LYS 3 HZ1 LYS 3 3.271 -12.469 -7.563 22 HZ2 LYS 3 HZ2 LYS 3 2.454 -13.503 -6.503 23 HZ3 LYS 3 HZ3 LYS 3 4.146 -13.486 -6.532 24 HA PRO 4 HA PRO 4 -2.775 -8.693 -8.100 25 HB2 PRO 4 HB2 PRO 4 -3.353 -5.928 -8.202 26 HB3 PRO 4 HB3 PRO 4 -4.394 -7.194 -7.532 27 HG2 PRO 4 HG2 PRO 4 -3.230 -5.139 -6.071 28 HG3 PRO 4 HG3 PRO 4 -3.897 -6.637 -5.402 29 HD2 PRO 4 HD2 PRO 4 -1.047 -5.955 -6.030 30 HD3 PRO 4 HD3 PRO 4 -1.719 -6.832 -4.638 31 H ASN 5 H ASN 5 -0.061 -6.692 -7.443 32 HA ASN 5 HA ASN 5 1.402 -5.450 -8.647 33 HB2 ASN 5 HB2 ASN 5 1.874 -6.966 -10.960 34 HB3 ASN 5 HB3 ASN 5 2.776 -7.008 -9.455 35 HD21 ASN 5 HD21 ASN 5 2.426 -8.680 -8.004 36 HD22 ASN 5 HD22 ASN 5 1.610 -10.136 -8.455 37 H GLY 6 H GLY 6 0.411 -3.635 -9.172 38 HA2 GLY 6 HA2 GLY 6 0.249 -2.194 -11.177 39 HA3 GLY 6 HA3 GLY 6 -0.774 -3.444 -11.872 40 H ALA 7 H ALA 7 -1.247 -2.950 -8.526 41 HA ALA 7 HA ALA 7 -3.826 -1.657 -9.047 42 HB1 ALA 7 HB1 ALA 7 -2.787 -3.000 -6.553 43 HB2 ALA 7 HB2 ALA 7 -3.848 -3.730 -7.760 44 HB3 ALA 7 HB3 ALA 7 -4.420 -2.378 -6.785 45 H LYS 8 H LYS 8 -4.543 -0.167 -7.086 46 HA LYS 8 HA LYS 8 -2.364 1.756 -6.636 47 HB2 LYS 8 HB2 LYS 8 -5.121 2.050 -7.530 48 HB3 LYS 8 HB3 LYS 8 -4.709 3.138 -6.212 49 HG2 LYS 8 HG2 LYS 8 -3.218 4.316 -7.465 50 HG3 LYS 8 HG3 LYS 8 -2.810 2.930 -8.482 51 HD2 LYS 8 HD2 LYS 8 -4.901 3.113 -9.658 52 HD3 LYS 8 HD3 LYS 8 -5.444 4.393 -8.571 53 HE2 LYS 8 HE2 LYS 8 -3.628 5.832 -9.367 54 HE3 LYS 8 HE3 LYS 8 -3.087 4.551 -10.450 55 HZ1 LYS 8 HZ1 LYS 8 -5.726 5.912 -10.564 56 HZ2 LYS 8 HZ2 LYS 8 -5.207 4.685 -11.604 57 HZ3 LYS 8 HZ3 LYS 8 -4.427 6.185 -11.615 58 H CYS 9 H CYS 9 -2.092 2.743 -4.722 59 HA CYS 9 HA CYS 9 -3.516 1.639 -2.367 60 HB2 CYS 9 HB2 CYS 9 -0.661 2.577 -2.733 61 HB3 CYS 9 HB3 CYS 9 -1.378 2.309 -1.152 62 H THR 10 H THR 10 -4.026 3.096 -0.690 63 HA THR 10 HA THR 10 -3.552 5.939 -1.087 64 HB THR 10 HB THR 10 -6.064 6.360 -0.596 65 HG1 THR 10 HG1 THR 10 -6.017 3.660 -1.063 66 HG21 THR 10 HG21 THR 10 -5.169 5.392 -3.314 67 HG22 THR 10 HG22 THR 10 -4.952 7.018 -2.669 68 HG23 THR 10 HG23 THR 10 -6.575 6.409 -2.997 69 H GLU 11 H GLU 11 -4.381 7.237 0.765 70 HA GLU 11 HA GLU 11 -3.343 6.420 3.182 71 HB2 GLU 11 HB2 GLU 11 -3.809 8.755 2.497 72 HB3 GLU 11 HB3 GLU 11 -5.522 8.467 2.757 73 HG2 GLU 11 HG2 GLU 11 -5.214 8.218 5.091 74 HG3 GLU 11 HG3 GLU 11 -3.460 8.179 4.920 75 H ILE 12 H ILE 12 -6.467 5.716 1.923 76 HA ILE 12 HA ILE 12 -7.261 4.520 4.488 77 HB ILE 12 HB ILE 12 -9.590 4.785 2.920 78 HG12 ILE 12 HG12 ILE 12 -9.633 7.386 2.908 79 HG13 ILE 12 HG13 ILE 12 -7.878 7.268 2.878 80 HG21 ILE 12 HG21 ILE 12 -9.500 4.750 5.329 81 HG22 ILE 12 HG22 ILE 12 -10.312 6.216 4.778 82 HG23 ILE 12 HG23 ILE 12 -8.645 6.292 5.348 83 HD11 ILE 12 HD11 ILE 12 -8.780 7.574 0.648 84 HD12 ILE 12 HD12 ILE 12 -9.760 6.120 0.828 85 HD13 ILE 12 HD13 ILE 12 -8.001 5.998 0.795 86 H SER 13 H SER 13 -6.299 3.687 1.357 87 HA SER 13 HA SER 13 -7.548 1.061 1.689 88 HB2 SER 13 HB2 SER 13 -8.861 2.402 0.016 89 HB3 SER 13 HB3 SER 13 -7.418 2.439 -0.996 90 HG SER 13 HG SER 13 -8.079 0.586 -1.713 91 H ILE 14 H ILE 14 -6.423 -0.681 1.064 92 HA ILE 14 HA ILE 14 -3.940 -0.456 -0.392 93 HB ILE 14 HB ILE 14 -2.588 -1.676 1.319 94 HG12 ILE 14 HG12 ILE 14 -3.530 -1.047 3.772 95 HG13 ILE 14 HG13 ILE 14 -5.053 -1.348 2.940 96 HG21 ILE 14 HG21 ILE 14 -2.032 0.276 2.668 97 HG22 ILE 14 HG22 ILE 14 -3.524 1.056 2.137 98 HG23 ILE 14 HG23 ILE 14 -2.258 0.683 0.966 99 HD11 ILE 14 HD11 ILE 14 -4.264 -3.566 2.298 100 HD12 ILE 14 HD12 ILE 14 -4.241 -3.350 4.048 101 HD13 ILE 14 HD13 ILE 14 -2.738 -3.262 3.129 102 HA PRO 15 HA PRO 15 -5.359 -4.551 -1.593 103 HB2 PRO 15 HB2 PRO 15 -3.212 -5.309 -3.076 104 HB3 PRO 15 HB3 PRO 15 -4.347 -4.067 -3.637 105 HG2 PRO 15 HG2 PRO 15 -1.668 -3.743 -2.378 106 HG3 PRO 15 HG3 PRO 15 -2.378 -2.894 -3.768 107 HD2 PRO 15 HD2 PRO 15 -2.290 -1.830 -1.276 108 HD3 PRO 15 HD3 PRO 15 -3.561 -1.447 -2.455 109 HA PRO 16 HA PRO 16 -3.338 -7.496 1.139 110 HB2 PRO 16 HB2 PRO 16 -2.839 -9.651 -0.756 111 HB3 PRO 16 HB3 PRO 16 -4.103 -9.538 0.480 112 HG2 PRO 16 HG2 PRO 16 -4.642 -9.471 -2.164 113 HG3 PRO 16 HG3 PRO 16 -5.622 -8.617 -0.954 114 HD2 PRO 16 HD2 PRO 16 -3.477 -7.537 -2.743 115 HD3 PRO 16 HD3 PRO 16 -5.075 -6.854 -2.365 116 H CYS 17 H CYS 17 -1.591 -8.065 -1.935 117 HA CYS 17 HA CYS 17 0.580 -8.435 -2.432 118 HB2 CYS 17 HB2 CYS 17 1.282 -6.184 -0.572 119 HB3 CYS 17 HB3 CYS 17 2.013 -6.601 -2.117 120 H CYS 18 H CYS 18 1.357 -10.296 -1.825 121 HA CYS 18 HA CYS 18 2.182 -10.734 0.940 122 HB2 CYS 18 HB2 CYS 18 1.793 -12.581 -1.406 123 HB3 CYS 18 HB3 CYS 18 2.556 -13.113 0.087 124 H SER 19 H SER 19 3.508 -10.117 -2.180 125 HA SER 19 HA SER 19 6.215 -10.335 -1.053 126 HB2 SER 19 HB2 SER 19 5.490 -11.302 -3.825 127 HB3 SER 19 HB3 SER 19 7.100 -11.312 -3.106 128 HG SER 19 HG SER 19 5.115 -13.119 -2.860 129 H ASN 20 H ASN 20 3.966 -8.726 -3.084 130 HA ASN 20 HA ASN 20 5.904 -6.972 -4.317 131 HB2 ASN 20 HB2 ASN 20 2.892 -7.057 -4.368 132 HB3 ASN 20 HB3 ASN 20 3.820 -5.813 -5.185 133 HD21 ASN 20 HD21 ASN 20 3.040 -6.433 -7.192 134 HD22 ASN 20 HD22 ASN 20 3.573 -7.872 -7.986 135 H PHE 21 H PHE 21 4.862 -4.475 -4.232 136 HA PHE 21 HA PHE 21 4.885 -3.801 -1.365 137 HB2 PHE 21 HB2 PHE 21 6.115 -1.751 -1.940 138 HB3 PHE 21 HB3 PHE 21 7.002 -3.192 -2.402 139 HD1 PHE 21 HD1 PHE 21 7.825 -3.416 -4.556 140 HD2 PHE 21 HD2 PHE 21 4.823 -0.495 -3.796 141 HE1 PHE 21 HE1 PHE 21 8.200 -2.459 -6.789 142 HE2 PHE 21 HE2 PHE 21 5.192 0.463 -6.033 143 HZ PHE 21 HZ PHE 21 6.883 -0.516 -7.529 144 H CYS 22 H CYS 22 3.757 -1.957 -0.687 145 HA CYS 22 HA CYS 22 1.702 -0.982 -2.560 146 HB2 CYS 22 HB2 CYS 22 0.604 -2.334 -0.880 147 HB3 CYS 22 HB3 CYS 22 1.476 -1.522 0.414 148 H LEU 23 H LEU 23 2.244 0.987 -3.142 149 HA LEU 23 HA LEU 23 4.015 2.607 -1.588 150 HB2 LEU 23 HB2 LEU 23 2.733 2.809 -4.261 151 HB3 LEU 23 HB3 LEU 23 3.387 4.265 -3.548 152 HG LEU 23 HG LEU 23 4.943 1.731 -4.119 153 HD11 LEU 23 HD11 LEU 23 4.409 2.753 -6.176 154 HD12 LEU 23 HD12 LEU 23 6.067 3.220 -5.805 155 HD13 LEU 23 HD13 LEU 23 4.749 4.365 -5.552 156 HD21 LEU 23 HD21 LEU 23 6.897 3.407 -3.765 157 HD22 LEU 23 HD22 LEU 23 6.113 2.711 -2.349 158 HD23 LEU 23 HD23 LEU 23 5.712 4.351 -2.862 159 H ARG 24 H ARG 24 2.191 2.340 0.116 160 HA ARG 24 HA ARG 24 0.310 4.580 0.064 161 HB2 ARG 24 HB2 ARG 24 -0.103 2.079 0.886 162 HB3 ARG 24 HB3 ARG 24 0.562 2.699 2.385 163 HG2 ARG 24 HG2 ARG 24 -1.736 4.081 1.034 164 HG3 ARG 24 HG3 ARG 24 -1.998 2.670 2.052 165 HD2 ARG 24 HD2 ARG 24 -2.292 4.401 3.550 166 HD3 ARG 24 HD3 ARG 24 -0.600 3.988 3.805 167 HE ARG 24 HE ARG 24 -0.566 5.950 1.895 168 HH11 ARG 24 HH11 ARG 24 -1.808 5.733 5.173 169 HH12 ARG 24 HH12 ARG 24 -1.598 7.423 5.487 170 HH21 ARG 24 HH21 ARG 24 -0.311 8.164 2.327 171 HH22 ARG 24 HH22 ARG 24 -0.752 8.797 3.877 172 H TYR 25 H TYR 25 2.692 5.610 -0.007 173 HA TYR 25 HA TYR 25 4.065 5.941 2.458 174 HB2 TYR 25 HB2 TYR 25 4.295 6.981 -0.287 175 HB3 TYR 25 HB3 TYR 25 4.905 8.053 0.968 176 HD1 TYR 25 HD1 TYR 25 5.302 4.750 -0.615 177 HD2 TYR 25 HD2 TYR 25 6.900 7.524 2.187 178 HE1 TYR 25 HE1 TYR 25 7.390 3.453 -0.530 179 HE2 TYR 25 HE2 TYR 25 8.993 6.235 2.280 180 HH TYR 25 HH TYR 25 9.755 3.804 0.040 181 H ALA 26 H ALA 26 4.401 8.007 3.573 182 HA ALA 26 HA ALA 26 1.961 9.214 4.367 183 HB1 ALA 26 HB1 ALA 26 4.775 10.083 4.971 184 HB2 ALA 26 HB2 ALA 26 3.846 8.894 5.884 185 HB3 ALA 26 HB3 ALA 26 3.320 10.577 5.836 186 H GLY 27 H GLY 27 4.287 10.023 1.961 187 HA2 GLY 27 HA2 GLY 27 3.242 12.751 1.665 188 HA3 GLY 27 HA3 GLY 27 4.695 12.121 0.907 189 H GLN 28 H GLN 28 2.776 9.656 0.379 190 HA GLN 28 HA GLN 28 1.876 10.655 -2.228 191 HB2 GLN 28 HB2 GLN 28 2.345 7.857 -1.188 192 HB3 GLN 28 HB3 GLN 28 1.608 8.192 -2.748 193 HG2 GLN 28 HG2 GLN 28 3.635 9.349 -3.464 194 HG3 GLN 28 HG3 GLN 28 4.374 9.029 -1.896 195 HE21 GLN 28 HE21 GLN 28 3.355 7.665 -4.923 196 HE22 GLN 28 HE22 GLN 28 4.186 6.160 -4.759 197 H LYS 29 H LYS 29 -0.189 10.150 -3.038 198 HA LYS 29 HA LYS 29 -2.214 9.477 -1.006 199 HB2 LYS 29 HB2 LYS 29 -2.260 11.636 -3.110 200 HB3 LYS 29 HB3 LYS 29 -3.737 11.029 -2.376 201 HG2 LYS 29 HG2 LYS 29 -2.916 11.702 -0.171 202 HG3 LYS 29 HG3 LYS 29 -1.439 12.318 -0.915 203 HD2 LYS 29 HD2 LYS 29 -2.753 13.921 -2.210 204 HD3 LYS 29 HD3 LYS 29 -4.236 13.296 -1.490 205 HE2 LYS 29 HE2 LYS 29 -1.984 14.443 0.143 206 HE3 LYS 29 HE3 LYS 29 -3.303 15.428 -0.486 207 HZ1 LYS 29 HZ1 LYS 29 -3.599 13.106 1.344 208 HZ2 LYS 29 HZ2 LYS 29 -4.867 14.048 0.740 209 HZ3 LYS 29 HZ3 LYS 29 -3.728 14.734 1.785 210 H SER 30 H SER 30 -0.722 8.264 -3.576 211 HA SER 30 HA SER 30 -2.776 6.435 -4.266 212 HB2 SER 30 HB2 SER 30 -2.857 6.978 -6.724 213 HB3 SER 30 HB3 SER 30 -3.629 8.190 -5.705 214 HG SER 30 HG SER 30 -0.964 8.371 -6.664 215 H GLY 31 H GLY 31 -1.193 4.990 -3.610 216 HA2 GLY 31 HA2 GLY 31 1.340 4.890 -5.050 217 HA3 GLY 31 HA3 GLY 31 0.876 3.891 -3.683 218 H THR 32 H THR 32 1.868 2.158 -5.083 219 HA THR 32 HA THR 32 -0.247 0.854 -6.547 220 HB THR 32 HB THR 32 0.647 2.138 -8.379 221 HG1 THR 32 HG1 THR 32 1.230 -0.616 -8.326 222 HG21 THR 32 HG21 THR 32 2.819 2.796 -7.772 223 HG22 THR 32 HG22 THR 32 3.072 1.679 -9.114 224 HG23 THR 32 HG23 THR 32 3.333 1.137 -7.457 225 H CYS 33 H CYS 33 -0.271 -1.185 -5.981 226 HA CYS 33 HA CYS 33 1.985 -2.441 -4.743 227 HB2 CYS 33 HB2 CYS 33 -0.304 -3.026 -4.040 228 HB3 CYS 33 HB3 CYS 33 -0.611 -3.735 -5.621 229 H ALA 34 H ALA 34 3.628 -3.010 -5.818 230 HA ALA 34 HA ALA 34 3.427 -4.425 -8.374 231 HB1 ALA 34 HB1 ALA 34 3.835 -2.102 -8.922 232 HB2 ALA 34 HB2 ALA 34 5.283 -3.056 -9.252 233 HB3 ALA 34 HB3 ALA 34 5.197 -2.054 -7.803 234 H ASN 35 H ASN 35 5.447 -5.559 -8.913 235 HA ASN 35 HA ASN 35 6.603 -6.690 -6.488 236 HB2 ASN 35 HB2 ASN 35 7.549 -8.422 -8.157 237 HB3 ASN 35 HB3 ASN 35 5.826 -8.443 -7.818 238 HD21 ASN 35 HD21 ASN 35 4.476 -8.419 -9.484 239 HD22 ASN 35 HD22 ASN 35 4.899 -8.048 -11.119 240 H ARG 36 H ARG 36 8.669 -6.686 -5.938 241 HA ARG 36 HA ARG 36 10.395 -4.722 -7.126 242 HB2 ARG 36 HB2 ARG 36 11.976 -5.401 -5.286 243 HB3 ARG 36 HB3 ARG 36 10.410 -4.828 -4.746 244 HG2 ARG 36 HG2 ARG 36 9.699 -7.139 -4.352 245 HG3 ARG 36 HG3 ARG 36 11.274 -7.714 -4.898 246 HD2 ARG 36 HD2 ARG 36 12.351 -6.483 -3.077 247 HD3 ARG 36 HD3 ARG 36 10.776 -5.908 -2.533 248 HE ARG 36 HE ARG 36 10.713 -8.705 -2.625 249 HH11 ARG 36 HH11 ARG 36 12.271 -6.174 -0.753 250 HH12 ARG 36 HH12 ARG 36 12.403 -7.151 0.672 251 HH21 ARG 36 HH21 ARG 36 11.625 -9.294 0.672 252 HH22 ARG 36 HH22 ARG 36 10.896 -9.964 -0.749 Start of MODEL 20 1 H PCA 1 H3 PCA 1 -0.400 -14.177 -6.169 2 HA PCA 1 HA PCA 1 -1.119 -16.168 -4.960 3 HB2 PCA 1 HB2 PCA 1 0.170 -15.707 -2.493 4 HB3 PCA 1 HB3 PCA 1 0.462 -17.050 -3.625 5 HG2 PCA 1 HG2 PCA 1 2.003 -14.617 -3.184 6 HG3 PCA 1 HG3 PCA 1 2.485 -16.150 -3.937 7 H CYS 2 H CYS 2 -0.232 -12.998 -3.756 8 HA CYS 2 HA CYS 2 -2.960 -12.593 -2.777 9 HB2 CYS 2 HB2 CYS 2 -0.722 -11.505 -1.121 10 HB3 CYS 2 HB3 CYS 2 -2.361 -11.929 -0.642 11 H LYS 3 H LYS 3 -0.027 -11.302 -4.088 12 HA LYS 3 HA LYS 3 -0.869 -8.552 -3.982 13 HB2 LYS 3 HB2 LYS 3 1.163 -8.049 -5.277 14 HB3 LYS 3 HB3 LYS 3 1.524 -9.012 -3.857 15 HG2 LYS 3 HG2 LYS 3 1.066 -10.478 -6.380 16 HG3 LYS 3 HG3 LYS 3 2.539 -9.518 -6.264 17 HD2 LYS 3 HD2 LYS 3 2.952 -10.709 -4.047 18 HD3 LYS 3 HD3 LYS 3 1.665 -11.819 -4.529 19 HE2 LYS 3 HE2 LYS 3 2.905 -12.369 -6.562 20 HE3 LYS 3 HE3 LYS 3 4.183 -11.250 -6.092 21 HZ1 LYS 3 HZ1 LYS 3 4.852 -13.441 -5.504 22 HZ2 LYS 3 HZ2 LYS 3 3.396 -13.750 -4.702 23 HZ3 LYS 3 HZ3 LYS 3 4.488 -12.626 -4.066 24 HA PRO 4 HA PRO 4 -2.911 -8.719 -7.980 25 HB2 PRO 4 HB2 PRO 4 -3.507 -5.966 -8.009 26 HB3 PRO 4 HB3 PRO 4 -4.507 -7.244 -7.304 27 HG2 PRO 4 HG2 PRO 4 -3.253 -5.192 -5.890 28 HG3 PRO 4 HG3 PRO 4 -3.941 -6.669 -5.200 29 HD2 PRO 4 HD2 PRO 4 -1.095 -6.046 -5.868 30 HD3 PRO 4 HD3 PRO 4 -1.766 -6.965 -4.503 31 H ASN 5 H ASN 5 -0.179 -6.724 -7.371 32 HA ASN 5 HA ASN 5 1.255 -5.463 -8.589 33 HB2 ASN 5 HB2 ASN 5 1.565 -6.921 -10.990 34 HB3 ASN 5 HB3 ASN 5 2.594 -6.945 -9.569 35 HD21 ASN 5 HD21 ASN 5 2.544 -8.673 -8.214 36 HD22 ASN 5 HD22 ASN 5 1.678 -10.129 -8.555 37 H GLY 6 H GLY 6 0.457 -3.587 -9.111 38 HA2 GLY 6 HA2 GLY 6 0.173 -2.084 -11.004 39 HA3 GLY 6 HA3 GLY 6 -0.853 -3.307 -11.741 40 H ALA 7 H ALA 7 -1.298 -2.939 -8.367 41 HA ALA 7 HA ALA 7 -3.896 -1.668 -8.824 42 HB1 ALA 7 HB1 ALA 7 -3.877 -3.741 -7.555 43 HB2 ALA 7 HB2 ALA 7 -4.415 -2.404 -6.537 44 HB3 ALA 7 HB3 ALA 7 -2.774 -3.030 -6.377 45 H LYS 8 H LYS 8 -4.615 -0.175 -6.900 46 HA LYS 8 HA LYS 8 -2.533 1.862 -6.590 47 HB2 LYS 8 HB2 LYS 8 -5.426 1.904 -6.978 48 HB3 LYS 8 HB3 LYS 8 -4.884 2.993 -5.708 49 HG2 LYS 8 HG2 LYS 8 -3.643 4.286 -7.158 50 HG3 LYS 8 HG3 LYS 8 -3.502 2.992 -8.351 51 HD2 LYS 8 HD2 LYS 8 -5.840 3.218 -8.928 52 HD3 LYS 8 HD3 LYS 8 -6.061 4.432 -7.666 53 HE2 LYS 8 HE2 LYS 8 -4.489 5.914 -8.823 54 HE3 LYS 8 HE3 LYS 8 -4.273 4.700 -10.082 55 HZ1 LYS 8 HZ1 LYS 8 -6.824 6.072 -9.423 56 HZ2 LYS 8 HZ2 LYS 8 -6.618 4.906 -10.631 57 HZ3 LYS 8 HZ3 LYS 8 -5.841 6.403 -10.760 58 H CYS 9 H CYS 9 -2.113 2.871 -4.647 59 HA CYS 9 HA CYS 9 -3.090 1.528 -2.212 60 HB2 CYS 9 HB2 CYS 9 -0.320 2.067 -3.137 61 HB3 CYS 9 HB3 CYS 9 -0.638 2.330 -1.428 62 H THR 10 H THR 10 -4.619 3.145 -1.848 63 HA THR 10 HA THR 10 -3.781 5.920 -1.630 64 HB THR 10 HB THR 10 -6.506 5.058 -0.752 65 HG1 THR 10 HG1 THR 10 -5.441 4.712 -3.320 66 HG21 THR 10 HG21 THR 10 -5.894 7.426 -0.716 67 HG22 THR 10 HG22 THR 10 -7.151 7.129 -1.918 68 HG23 THR 10 HG23 THR 10 -5.478 7.357 -2.429 69 H GLU 11 H GLU 11 -4.434 7.179 0.322 70 HA GLU 11 HA GLU 11 -3.065 6.447 2.588 71 HB2 GLU 11 HB2 GLU 11 -3.879 8.737 1.905 72 HB3 GLU 11 HB3 GLU 11 -5.441 8.299 2.580 73 HG2 GLU 11 HG2 GLU 11 -4.522 8.112 4.770 74 HG3 GLU 11 HG3 GLU 11 -2.881 8.300 4.153 75 H ILE 12 H ILE 12 -6.393 5.750 1.845 76 HA ILE 12 HA ILE 12 -6.679 4.316 4.388 77 HB ILE 12 HB ILE 12 -9.047 5.201 2.774 78 HG12 ILE 12 HG12 ILE 12 -7.773 7.282 3.038 79 HG13 ILE 12 HG13 ILE 12 -9.217 7.314 4.034 80 HG21 ILE 12 HG21 ILE 12 -10.146 5.242 4.960 81 HG22 ILE 12 HG22 ILE 12 -8.629 4.745 5.713 82 HG23 ILE 12 HG23 ILE 12 -9.444 3.670 4.576 83 HD11 ILE 12 HD11 ILE 12 -7.877 6.898 6.023 84 HD12 ILE 12 HD12 ILE 12 -7.282 8.313 5.155 85 HD13 ILE 12 HD13 ILE 12 -6.421 6.779 5.034 86 H SER 13 H SER 13 -6.000 3.699 1.255 87 HA SER 13 HA SER 13 -7.447 1.149 1.309 88 HB2 SER 13 HB2 SER 13 -7.034 2.838 -1.164 89 HB3 SER 13 HB3 SER 13 -7.801 1.252 -1.116 90 HG SER 13 HG SER 13 -9.391 2.193 0.281 91 H ILE 14 H ILE 14 -6.271 -0.601 1.023 92 HA ILE 14 HA ILE 14 -3.783 -0.524 -0.467 93 HB ILE 14 HB ILE 14 -2.437 -1.620 1.304 94 HG12 ILE 14 HG12 ILE 14 -3.413 -0.952 3.732 95 HG13 ILE 14 HG13 ILE 14 -4.924 -1.303 2.899 96 HG21 ILE 14 HG21 ILE 14 -1.949 0.382 2.614 97 HG22 ILE 14 HG22 ILE 14 -3.450 1.111 2.042 98 HG23 ILE 14 HG23 ILE 14 -2.159 0.740 0.899 99 HD11 ILE 14 HD11 ILE 14 -4.085 -3.259 4.065 100 HD12 ILE 14 HD12 ILE 14 -2.576 -3.167 3.157 101 HD13 ILE 14 HD13 ILE 14 -4.086 -3.523 2.321 102 HA PRO 15 HA PRO 15 -5.307 -4.652 -1.410 103 HB2 PRO 15 HB2 PRO 15 -3.278 -5.513 -2.977 104 HB3 PRO 15 HB3 PRO 15 -4.382 -4.235 -3.519 105 HG2 PRO 15 HG2 PRO 15 -1.640 -4.005 -2.377 106 HG3 PRO 15 HG3 PRO 15 -2.358 -3.177 -3.776 107 HD2 PRO 15 HD2 PRO 15 -2.149 -2.022 -1.319 108 HD3 PRO 15 HD3 PRO 15 -3.429 -1.619 -2.480 109 HA PRO 16 HA PRO 16 -3.179 -7.495 1.347 110 HB2 PRO 16 HB2 PRO 16 -2.771 -9.733 -0.461 111 HB3 PRO 16 HB3 PRO 16 -4.006 -9.543 0.794 112 HG2 PRO 16 HG2 PRO 16 -4.591 -9.582 -1.846 113 HG3 PRO 16 HG3 PRO 16 -5.543 -8.675 -0.655 114 HD2 PRO 16 HD2 PRO 16 -3.428 -7.686 -2.522 115 HD3 PRO 16 HD3 PRO 16 -5.013 -6.975 -2.138 116 H CYS 17 H CYS 17 -1.554 -7.998 -1.797 117 HA CYS 17 HA CYS 17 0.589 -8.357 -2.410 118 HB2 CYS 17 HB2 CYS 17 1.348 -6.305 -0.344 119 HB3 CYS 17 HB3 CYS 17 2.146 -6.646 -1.875 120 H CYS 18 H CYS 18 1.380 -10.308 -2.019 121 HA CYS 18 HA CYS 18 2.191 -11.053 0.678 122 HB2 CYS 18 HB2 CYS 18 1.335 -12.508 -1.701 123 HB3 CYS 18 HB3 CYS 18 2.720 -13.242 -0.896 124 H SER 19 H SER 19 3.591 -10.267 -2.392 125 HA SER 19 HA SER 19 6.267 -10.479 -1.196 126 HB2 SER 19 HB2 SER 19 5.649 -11.320 -4.035 127 HB3 SER 19 HB3 SER 19 7.219 -11.383 -3.237 128 HG SER 19 HG SER 19 4.981 -12.762 -2.206 129 H ASN 20 H ASN 20 4.010 -8.801 -3.117 130 HA ASN 20 HA ASN 20 5.881 -6.993 -4.358 131 HB2 ASN 20 HB2 ASN 20 2.884 -7.202 -4.262 132 HB3 ASN 20 HB3 ASN 20 3.668 -5.791 -4.956 133 HD21 ASN 20 HD21 ASN 20 4.969 -9.049 -5.185 134 HD22 ASN 20 HD22 ASN 20 4.728 -9.224 -6.887 135 H PHE 21 H PHE 21 4.783 -4.516 -4.112 136 HA PHE 21 HA PHE 21 5.013 -3.932 -1.237 137 HB2 PHE 21 HB2 PHE 21 6.095 -1.781 -1.897 138 HB3 PHE 21 HB3 PHE 21 7.033 -3.202 -2.317 139 HD1 PHE 21 HD1 PHE 21 4.668 -0.699 -3.813 140 HD2 PHE 21 HD2 PHE 21 7.862 -3.443 -4.441 141 HE1 PHE 21 HE1 PHE 21 4.965 0.154 -6.103 142 HE2 PHE 21 HE2 PHE 21 8.156 -2.594 -6.726 143 HZ PHE 21 HZ PHE 21 6.709 -0.789 -7.559 144 H CYS 22 H CYS 22 4.212 -1.647 -0.739 145 HA CYS 22 HA CYS 22 1.843 -0.939 -2.313 146 HB2 CYS 22 HB2 CYS 22 1.039 -2.206 -0.365 147 HB3 CYS 22 HB3 CYS 22 1.942 -1.145 0.712 148 H LEU 23 H LEU 23 2.215 1.025 -3.056 149 HA LEU 23 HA LEU 23 4.118 2.758 -1.768 150 HB2 LEU 23 HB2 LEU 23 2.618 2.816 -4.344 151 HB3 LEU 23 HB3 LEU 23 3.383 4.277 -3.766 152 HG LEU 23 HG LEU 23 4.764 1.659 -4.387 153 HD11 LEU 23 HD11 LEU 23 4.835 2.428 -6.464 154 HD12 LEU 23 HD12 LEU 23 5.793 3.793 -5.891 155 HD13 LEU 23 HD13 LEU 23 4.037 3.925 -5.981 156 HD21 LEU 23 HD21 LEU 23 6.820 3.292 -4.171 157 HD22 LEU 23 HD22 LEU 23 6.154 2.503 -2.743 158 HD23 LEU 23 HD23 LEU 23 5.738 4.181 -3.098 159 H ARG 24 H ARG 24 2.204 2.406 -0.041 160 HA ARG 24 HA ARG 24 0.355 4.666 -0.047 161 HB2 ARG 24 HB2 ARG 24 -0.004 2.167 0.825 162 HB3 ARG 24 HB3 ARG 24 0.681 2.827 2.297 163 HG2 ARG 24 HG2 ARG 24 -1.659 4.165 0.976 164 HG3 ARG 24 HG3 ARG 24 -1.891 2.753 2.001 165 HD2 ARG 24 HD2 ARG 24 -2.180 4.486 3.498 166 HD3 ARG 24 HD3 ARG 24 -0.480 4.089 3.731 167 HE ARG 24 HE ARG 24 -0.491 6.047 1.817 168 HH11 ARG 24 HH11 ARG 24 -1.686 5.822 5.112 169 HH12 ARG 24 HH12 ARG 24 -1.489 7.515 5.422 170 HH21 ARG 24 HH21 ARG 24 -0.260 8.267 2.241 171 HH22 ARG 24 HH22 ARG 24 -0.684 8.895 3.798 172 H TYR 25 H TYR 25 2.746 5.682 -0.201 173 HA TYR 25 HA TYR 25 4.275 6.040 2.133 174 HB2 TYR 25 HB2 TYR 25 4.691 6.572 -0.459 175 HB3 TYR 25 HB3 TYR 25 4.264 8.190 0.086 176 HD1 TYR 25 HD1 TYR 25 5.743 9.447 1.519 177 HD2 TYR 25 HD2 TYR 25 6.705 5.458 0.397 178 HE1 TYR 25 HE1 TYR 25 8.036 9.777 2.337 179 HE2 TYR 25 HE2 TYR 25 9.002 5.778 1.213 180 HH TYR 25 HH TYR 25 10.565 7.628 1.640 181 H ALA 26 H ALA 26 4.611 8.049 3.339 182 HA ALA 26 HA ALA 26 2.192 9.111 4.385 183 HB1 ALA 26 HB1 ALA 26 5.013 10.046 4.845 184 HB2 ALA 26 HB2 ALA 26 4.192 8.770 5.744 185 HB3 ALA 26 HB3 ALA 26 3.607 10.431 5.838 186 H GLY 27 H GLY 27 4.164 10.080 1.770 187 HA2 GLY 27 HA2 GLY 27 2.904 12.752 1.719 188 HA3 GLY 27 HA3 GLY 27 4.466 12.390 1.004 189 H GLN 28 H GLN 28 2.008 10.015 0.626 190 HA GLN 28 HA GLN 28 1.348 10.981 -2.072 191 HB2 GLN 28 HB2 GLN 28 2.307 8.231 -1.294 192 HB3 GLN 28 HB3 GLN 28 1.413 8.523 -2.778 193 HG2 GLN 28 HG2 GLN 28 3.159 10.125 -3.474 194 HG3 GLN 28 HG3 GLN 28 4.071 9.717 -2.022 195 HE21 GLN 28 HE21 GLN 28 5.052 7.703 -1.862 196 HE22 GLN 28 HE22 GLN 28 5.296 6.687 -3.238 197 H LYS 29 H LYS 29 -0.636 10.251 -2.921 198 HA LYS 29 HA LYS 29 -2.491 9.051 -0.974 199 HB2 LYS 29 HB2 LYS 29 -2.908 11.477 -2.718 200 HB3 LYS 29 HB3 LYS 29 -4.257 10.574 -2.044 201 HG2 LYS 29 HG2 LYS 29 -3.438 11.024 0.212 202 HG3 LYS 29 HG3 LYS 29 -2.077 11.924 -0.462 203 HD2 LYS 29 HD2 LYS 29 -3.637 13.513 -1.480 204 HD3 LYS 29 HD3 LYS 29 -4.996 12.613 -0.804 205 HE2 LYS 29 HE2 LYS 29 -4.176 13.076 1.454 206 HE3 LYS 29 HE3 LYS 29 -2.818 13.973 0.778 207 HZ1 LYS 29 HZ1 LYS 29 -5.686 14.679 0.461 208 HZ2 LYS 29 HZ2 LYS 29 -4.384 15.541 -0.188 209 HZ3 LYS 29 HZ3 LYS 29 -4.587 15.453 1.490 210 H SER 30 H SER 30 -0.921 8.121 -3.450 211 HA SER 30 HA SER 30 -2.916 6.401 -4.517 212 HB2 SER 30 HB2 SER 30 -2.688 7.133 -6.916 213 HB3 SER 30 HB3 SER 30 -3.547 8.290 -5.902 214 HG SER 30 HG SER 30 -1.491 8.788 -7.403 215 H GLY 31 H GLY 31 -1.362 4.964 -3.660 216 HA2 GLY 31 HA2 GLY 31 1.249 4.836 -4.964 217 HA3 GLY 31 HA3 GLY 31 0.728 3.882 -3.586 218 H THR 32 H THR 32 1.780 2.092 -4.922 219 HA THR 32 HA THR 32 -0.300 0.744 -6.383 220 HB THR 32 HB THR 32 0.553 2.040 -8.231 221 HG1 THR 32 HG1 THR 32 1.216 -0.705 -8.190 222 HG21 THR 32 HG21 THR 32 2.765 2.647 -7.477 223 HG22 THR 32 HG22 THR 32 2.911 1.797 -9.016 224 HG23 THR 32 HG23 THR 32 3.285 0.962 -7.509 225 H CYS 33 H CYS 33 -0.253 -1.318 -5.921 226 HA CYS 33 HA CYS 33 2.053 -2.513 -4.671 227 HB2 CYS 33 HB2 CYS 33 -0.241 -3.106 -3.918 228 HB3 CYS 33 HB3 CYS 33 -0.536 -3.877 -5.472 229 H ALA 34 H ALA 34 3.654 -3.216 -5.738 230 HA ALA 34 HA ALA 34 3.427 -4.703 -8.221 231 HB1 ALA 34 HB1 ALA 34 4.895 -2.085 -7.965 232 HB2 ALA 34 HB2 ALA 34 3.603 -2.490 -9.093 233 HB3 ALA 34 HB3 ALA 34 5.193 -3.236 -9.268 234 H ASN 35 H ASN 35 5.792 -5.391 -8.898 235 HA ASN 35 HA ASN 35 6.982 -6.604 -6.555 236 HB2 ASN 35 HB2 ASN 35 7.475 -6.875 -9.517 237 HB3 ASN 35 HB3 ASN 35 8.546 -7.620 -8.336 238 HD21 ASN 35 HD21 ASN 35 5.431 -7.696 -9.832 239 HD22 ASN 35 HD22 ASN 35 4.920 -9.207 -9.172 240 H ARG 36 H ARG 36 9.084 -6.399 -5.845 241 HA ARG 36 HA ARG 36 10.358 -3.841 -6.507 242 HB2 ARG 36 HB2 ARG 36 9.720 -4.809 -4.088 243 HB3 ARG 36 HB3 ARG 36 11.328 -5.500 -4.236 244 HG2 ARG 36 HG2 ARG 36 12.284 -3.301 -4.546 245 HG3 ARG 36 HG3 ARG 36 10.677 -2.572 -4.512 246 HD2 ARG 36 HD2 ARG 36 10.379 -3.392 -2.212 247 HD3 ARG 36 HD3 ARG 36 12.009 -4.065 -2.253 248 HE ARG 36 HE ARG 36 12.366 -1.438 -2.867 249 HH11 ARG 36 HH11 ARG 36 10.833 -3.085 -0.170 250 HH12 ARG 36 HH12 ARG 36 11.187 -1.815 0.954 251 HH21 ARG 36 HH21 ARG 36 12.309 0.048 0.269 252 HH22 ARG 36 HH22 ARG 36 12.817 0.211 -1.379
Contact the webmaster for help, if required. Friday, May 3, 2024 12:01:01 PM GMT (wattos1)