NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
602516 | 2n2r | 25609 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLN 1 1HT GLN 1 10.370 -6.073 -12.027 2 H2 GLN 1 2HT GLN 1 10.001 -7.573 -11.372 3 H3 GLN 1 3HT GLN 1 11.370 -6.732 -10.845 4 HA GLN 1 HA GLN 1 9.578 -6.618 -9.247 5 HB2 GLN 1 2HB GLN 1 11.148 -4.752 -9.311 6 HB3 GLN 1 1HB GLN 1 10.262 -4.014 -10.636 7 HG2 GLN 1 2HG GLN 1 8.319 -3.725 -9.144 8 HG3 GLN 1 1HG GLN 1 9.264 -4.390 -7.819 9 HE21 GLN 1 1HE2 GLN 1 11.721 -3.032 -8.598 10 HE22 GLN 1 2HE2 GLN 1 11.479 -1.368 -8.205 11 H LYS 2 H LYS 2 7.512 -6.737 -8.967 12 HA LYS 2 HA LYS 2 5.703 -5.178 -10.664 13 HB2 LYS 2 2HB LYS 2 5.253 -8.010 -9.694 14 HB3 LYS 2 1HB LYS 2 4.006 -7.018 -10.434 15 HG2 LYS 2 2HG LYS 2 5.347 -6.955 -12.511 16 HG3 LYS 2 1HG LYS 2 6.524 -8.024 -11.753 17 HD2 LYS 2 2HD LYS 2 3.621 -8.656 -12.290 18 HD3 LYS 2 1HD LYS 2 5.002 -9.289 -13.179 19 HE2 LYS 2 2HE LYS 2 5.807 -10.381 -11.118 20 HE3 LYS 2 1HE LYS 2 4.397 -9.762 -10.264 21 HZ1 LYS 2 3HZ LYS 2 4.087 -12.034 -10.946 22 HZ2 LYS 2 1HZ LYS 2 4.327 -11.633 -12.555 23 HZ3 LYS 2 2HZ LYS 2 2.980 -11.050 -11.733 24 H LEU 3 H LEU 3 3.382 -5.527 -9.241 25 HA LEU 3 HA LEU 3 4.251 -4.624 -6.601 26 HB2 LEU 3 2HB LEU 3 1.765 -3.978 -8.166 27 HB3 LEU 3 1HB LEU 3 2.008 -3.521 -6.495 28 HG LEU 3 HG LEU 3 3.679 -2.591 -8.828 29 HD11 LEU 3 1HD1 LEU 3 1.584 -1.156 -7.204 30 HD12 LEU 3 2HD1 LEU 3 1.439 -1.657 -8.890 31 HD13 LEU 3 3HD1 LEU 3 2.611 -0.421 -8.433 32 HD21 LEU 3 3HD2 LEU 3 3.731 -1.795 -5.910 33 HD22 LEU 3 1HD2 LEU 3 4.630 -0.997 -7.200 34 HD23 LEU 3 2HD2 LEU 3 4.995 -2.665 -6.782 35 H CYS 4 H CYS 4 3.759 -5.770 -4.907 36 HA CYS 4 HA CYS 4 1.648 -7.787 -5.140 37 HB2 CYS 4 2HB CYS 4 2.774 -8.856 -3.159 38 HB3 CYS 4 1HB CYS 4 3.777 -8.843 -4.601 39 H GLN 5 H GLN 5 0.081 -7.821 -3.503 40 HA GLN 5 HA GLN 5 -0.195 -5.189 -2.299 41 HB2 GLN 5 2HB GLN 5 -2.581 -5.725 -2.115 42 HB3 GLN 5 1HB GLN 5 -1.991 -5.783 -3.760 43 HG2 GLN 5 2HG GLN 5 -2.038 -8.163 -3.773 44 HG3 GLN 5 1HG GLN 5 -2.369 -8.219 -2.045 45 HE21 GLN 5 1HE2 GLN 5 -3.962 -5.857 -4.099 46 HE22 GLN 5 2HE2 GLN 5 -5.498 -6.624 -4.055 47 H ARG 6 H ARG 6 -0.623 -4.862 -0.167 48 HA ARG 6 HA ARG 6 -0.934 -7.126 1.617 49 HB2 ARG 6 2HB ARG 6 1.570 -6.460 1.364 50 HB3 ARG 6 1HB ARG 6 1.112 -4.994 2.226 51 HG2 ARG 6 2HG ARG 6 0.273 -6.382 4.071 52 HG3 ARG 6 1HG ARG 6 0.858 -7.812 3.214 53 HD2 ARG 6 2HD ARG 6 2.525 -7.297 4.809 54 HD3 ARG 6 1HD ARG 6 3.146 -6.714 3.268 55 HE ARG 6 HE ARG 6 2.021 -4.499 4.210 56 HH11 ARG 6 1HH1 ARG 6 4.116 -6.806 5.912 57 HH12 ARG 6 2HH1 ARG 6 4.705 -5.651 7.008 58 HH21 ARG 6 1HH2 ARG 6 2.768 -3.009 5.616 59 HH22 ARG 6 2HH2 ARG 6 3.896 -3.377 6.864 60 HA PRO 7 HA PRO 7 -3.761 -3.777 2.765 61 HB2 PRO 7 2HB PRO 7 -4.980 -5.649 4.612 62 HB3 PRO 7 1HB PRO 7 -5.658 -4.925 3.158 63 HG2 PRO 7 2HG PRO 7 -5.021 -7.563 3.343 64 HG3 PRO 7 1HG PRO 7 -4.982 -6.659 1.822 65 HD2 PRO 7 2HD PRO 7 -2.733 -7.472 3.607 66 HD3 PRO 7 1HD PRO 7 -2.830 -7.427 1.832 67 H SER 8 H SER 8 -2.212 -5.834 5.248 68 HA SER 8 HA SER 8 -2.860 -3.736 7.168 69 HB2 SER 8 2HB SER 8 -1.845 -6.529 7.684 70 HB3 SER 8 1HB SER 8 -2.314 -5.351 8.905 71 HG SER 8 HG SER 8 -3.982 -6.489 6.910 72 H GLY 9 H GLY 9 -1.624 -2.652 8.293 73 HA2 GLY 9 2HA GLY 9 0.980 -2.839 8.926 74 HA3 GLY 9 1HA GLY 9 0.965 -2.066 7.332 75 H THR 10 H THR 10 -0.090 -0.185 7.060 76 HA THR 10 HA THR 10 -0.469 1.332 9.551 77 HB THR 10 HB THR 10 1.156 2.324 8.026 78 HG1 THR 10 1HG THR 10 -0.109 3.750 9.246 79 HG21 THR 10 3HG2 THR 10 -1.122 2.514 6.047 80 HG22 THR 10 1HG2 THR 10 0.290 1.474 5.904 81 HG23 THR 10 2HG2 THR 10 0.480 3.232 5.829 82 H TRP 11 H TRP 11 -2.106 0.363 6.657 83 HA TRP 11 HA TRP 11 -4.375 2.017 7.071 84 HB2 TRP 11 2HB TRP 11 -4.026 1.393 4.801 85 HB3 TRP 11 1HB TRP 11 -3.895 -0.318 5.208 86 HD1 TRP 11 HD TRP 11 -6.565 2.449 4.798 87 HE1 TRP 11 1HE TRP 11 -8.854 1.351 4.613 88 HE3 TRP 11 3HE TRP 11 -5.157 -2.361 5.643 89 HZ2 TRP 11 2HZ TRP 11 -9.929 -1.293 4.820 90 HZ3 TRP 11 3HZ TRP 11 -6.853 -4.124 5.636 91 HH2 TRP 11 HH TRP 11 -9.188 -3.603 5.241 92 H SER 12 H SER 12 -6.262 1.666 8.022 93 HA SER 12 HA SER 12 -7.334 -0.907 8.565 94 HB2 SER 12 2HB SER 12 -6.688 0.976 10.868 95 HB3 SER 12 1HB SER 12 -7.713 -0.451 11.005 96 HG SER 12 HG SER 12 -5.134 -0.694 9.967 97 H GLY 13 H GLY 13 -9.295 -0.500 7.598 98 HA2 GLY 13 2HA GLY 13 -11.419 0.679 8.458 99 HA3 GLY 13 1HA GLY 13 -10.515 2.128 8.054 100 H VAL 14 H VAL 14 -11.084 2.971 6.141 101 HA VAL 14 HA VAL 14 -11.968 1.164 4.008 102 HB VAL 14 HB VAL 14 -13.402 3.001 3.201 103 HG11 VAL 14 1HG1 VAL 14 -14.403 1.256 4.531 104 HG12 VAL 14 2HG1 VAL 14 -15.177 2.797 4.901 105 HG13 VAL 14 3HG1 VAL 14 -13.987 2.112 6.013 106 HG21 VAL 14 3HG2 VAL 14 -12.715 4.349 5.808 107 HG22 VAL 14 1HG2 VAL 14 -13.959 4.888 4.681 108 HG23 VAL 14 2HG2 VAL 14 -12.262 4.905 4.196 109 H CYS 15 H CYS 15 -11.791 2.344 1.799 110 HA CYS 15 HA CYS 15 -9.163 3.621 1.746 111 HB2 CYS 15 2HB CYS 15 -9.645 1.679 0.194 112 HB3 CYS 15 1HB CYS 15 -10.815 2.712 -0.621 113 H GLY 16 H GLY 16 -9.468 5.699 2.228 114 HA2 GLY 16 2HA GLY 16 -11.777 7.153 1.377 115 HA3 GLY 16 1HA GLY 16 -10.369 7.828 2.183 116 H ASN 17 H ASN 17 -8.387 7.944 0.788 117 HA ASN 17 HA ASN 17 -9.090 8.589 -1.988 118 HB2 ASN 17 2HB ASN 17 -7.228 10.156 -0.179 119 HB3 ASN 17 1HB ASN 17 -7.490 10.467 -1.889 120 HD21 ASN 17 1HD2 ASN 17 -8.782 10.717 1.287 121 HD22 ASN 17 2HD2 ASN 17 -10.075 11.791 0.927 122 H ASN 18 H ASN 18 -7.737 7.811 -3.456 123 HA ASN 18 HA ASN 18 -6.078 5.650 -2.980 124 HB2 ASN 18 2HB ASN 18 -5.816 7.574 -5.305 125 HB3 ASN 18 1HB ASN 18 -5.179 5.950 -5.227 126 HD21 ASN 18 1HD2 ASN 18 -6.216 5.316 -7.032 127 HD22 ASN 18 2HD2 ASN 18 -7.928 5.078 -7.103 128 H ASN 19 H ASN 19 -5.156 8.941 -3.777 129 HA ASN 19 HA ASN 19 -2.377 8.505 -3.654 130 HB2 ASN 19 2HB ASN 19 -3.994 11.042 -3.620 131 HB3 ASN 19 1HB ASN 19 -2.231 11.032 -3.611 132 HD21 ASN 19 1HD2 ASN 19 -4.213 11.985 -5.612 133 HD22 ASN 19 2HD2 ASN 19 -3.767 11.183 -7.072 134 H ALA 20 H ALA 20 -4.670 9.516 -1.279 135 HA ALA 20 HA ALA 20 -2.893 10.507 0.649 136 HB1 ALA 20 1HB ALA 20 -5.310 10.922 0.708 137 HB2 ALA 20 2HB ALA 20 -4.709 10.246 2.220 138 HB3 ALA 20 3HB ALA 20 -5.575 9.218 1.082 139 H CYS 21 H CYS 21 -4.553 7.322 0.568 140 HA CYS 21 HA CYS 21 -2.840 6.512 2.658 141 HB2 CYS 21 2HB CYS 21 -3.941 4.234 2.391 142 HB3 CYS 21 1HB CYS 21 -4.955 5.581 2.882 143 H LYS 22 H LYS 22 -2.660 6.245 -0.748 144 HA LYS 22 HA LYS 22 -0.721 4.288 -1.143 145 HB2 LYS 22 2HB LYS 22 -1.799 5.688 -2.877 146 HB3 LYS 22 1HB LYS 22 -0.862 7.067 -2.340 147 HG2 LYS 22 2HG LYS 22 1.201 5.848 -3.004 148 HG3 LYS 22 1HG LYS 22 0.183 4.557 -3.648 149 HD2 LYS 22 2HD LYS 22 0.179 7.447 -4.551 150 HD3 LYS 22 1HD LYS 22 0.875 6.088 -5.424 151 HE2 LYS 22 2HE LYS 22 -1.323 5.106 -5.720 152 HE3 LYS 22 1HE LYS 22 -2.055 6.360 -4.724 153 HZ1 LYS 22 3HZ LYS 22 -0.640 6.898 -7.267 154 HZ2 LYS 22 1HZ LYS 22 -1.543 7.993 -6.367 155 HZ3 LYS 22 2HZ LYS 22 -2.303 6.707 -7.155 156 H ASN 23 H ASN 23 -0.310 7.756 -0.496 157 HA ASN 23 HA ASN 23 2.431 7.856 -0.126 158 HB2 ASN 23 2HB ASN 23 0.962 9.740 -0.645 159 HB3 ASN 23 1HB ASN 23 0.174 9.560 0.909 160 HD21 ASN 23 1HD2 ASN 23 0.632 11.608 1.454 161 HD22 ASN 23 2HD2 ASN 23 2.213 12.133 1.893 162 H GLN 24 H GLN 24 -0.276 7.457 2.116 163 HA GLN 24 HA GLN 24 1.130 7.507 4.526 164 HB2 GLN 24 2HB GLN 24 -1.340 7.608 4.372 165 HB3 GLN 24 1HB GLN 24 -1.347 5.922 3.874 166 HG2 GLN 24 2HG GLN 24 -0.386 5.277 6.029 167 HG3 GLN 24 1HG GLN 24 -0.412 6.964 6.534 168 HE21 GLN 24 1HE2 GLN 24 -1.726 4.660 7.670 169 HE22 GLN 24 2HE2 GLN 24 -3.420 5.034 7.697 170 H CYS 25 H CYS 25 0.462 4.789 2.308 171 HA CYS 25 HA CYS 25 1.472 2.786 4.025 172 HB2 CYS 25 2HB CYS 25 1.357 2.878 0.993 173 HB3 CYS 25 1HB CYS 25 1.767 1.449 1.946 174 H ILE 26 H ILE 26 2.841 4.520 1.315 175 HA ILE 26 HA ILE 26 5.404 3.475 1.252 176 HB ILE 26 HB ILE 26 4.461 6.253 0.475 177 HG12 ILE 26 2HG1 ILE 26 4.830 3.853 -1.301 178 HG13 ILE 26 1HG1 ILE 26 3.305 4.187 -0.495 179 HG21 ILE 26 1HG2 ILE 26 6.874 4.686 -0.462 180 HG22 ILE 26 2HG2 ILE 26 6.923 6.059 0.638 181 HG23 ILE 26 3HG2 ILE 26 6.387 6.287 -1.032 182 HD11 ILE 26 3HD1 ILE 26 4.691 6.068 -2.389 183 HD12 ILE 26 1HD1 ILE 26 3.121 6.263 -1.597 184 HD13 ILE 26 2HD1 ILE 26 3.346 4.980 -2.793 185 H ARG 27 H ARG 27 4.136 6.138 3.181 186 HA ARG 27 HA ARG 27 6.704 6.819 4.231 187 HB2 ARG 27 2HB ARG 27 3.947 7.606 5.048 188 HB3 ARG 27 1HB ARG 27 5.391 8.176 5.873 189 HG2 ARG 27 2HG ARG 27 6.151 9.200 3.787 190 HG3 ARG 27 1HG ARG 27 4.674 8.642 2.988 191 HD2 ARG 27 2HD ARG 27 3.368 9.833 4.612 192 HD3 ARG 27 1HD ARG 27 4.824 10.465 5.371 193 HE ARG 27 HE ARG 27 4.872 11.079 2.645 194 HH11 ARG 27 1HH1 ARG 27 3.102 12.050 5.550 195 HH12 ARG 27 2HH1 ARG 27 2.763 13.621 5.006 196 HH21 ARG 27 1HH2 ARG 27 4.353 13.236 1.863 197 HH22 ARG 27 2HH2 ARG 27 3.464 14.297 2.850 198 H LEU 28 H LEU 28 4.027 4.779 5.330 199 HA LEU 28 HA LEU 28 5.228 4.788 7.988 200 HB2 LEU 28 2HB LEU 28 2.499 3.988 7.033 201 HB3 LEU 28 1HB LEU 28 3.103 3.351 8.532 202 HG LEU 28 HG LEU 28 1.652 5.234 8.950 203 HD11 LEU 28 1HD1 LEU 28 3.459 4.881 10.498 204 HD12 LEU 28 2HD1 LEU 28 3.078 6.594 10.349 205 HD13 LEU 28 3HD1 LEU 28 4.509 5.942 9.555 206 HD21 LEU 28 3HD2 LEU 28 3.583 6.889 7.320 207 HD22 LEU 28 1HD2 LEU 28 2.236 7.524 8.266 208 HD23 LEU 28 2HD2 LEU 28 1.924 6.484 6.877 209 H GLU 29 H GLU 29 3.921 2.367 5.806 210 HA GLU 29 HA GLU 29 5.583 0.465 7.242 211 HB2 GLU 29 2HB GLU 29 4.284 -1.289 6.046 212 HB3 GLU 29 1HB GLU 29 3.330 -0.265 7.103 213 HG2 GLU 29 2HG GLU 29 2.591 1.006 5.121 214 HG3 GLU 29 1HG GLU 29 3.472 -0.136 4.102 215 H LYS 30 H LYS 30 5.625 2.355 4.661 216 HA LYS 30 HA LYS 30 6.988 2.749 3.031 217 HB2 LYS 30 2HB LYS 30 8.807 0.835 4.482 218 HB3 LYS 30 1HB LYS 30 9.312 1.841 3.122 219 HG2 LYS 30 2HG LYS 30 8.822 3.850 4.329 220 HG3 LYS 30 1HG LYS 30 8.095 2.935 5.645 221 HD2 LYS 30 2HD LYS 30 10.265 1.967 6.176 222 HD3 LYS 30 1HD LYS 30 10.992 2.846 4.828 223 HE2 LYS 30 2HE LYS 30 11.373 3.955 6.986 224 HE3 LYS 30 1HE LYS 30 10.463 4.956 5.857 225 HZ1 LYS 30 3HZ LYS 30 9.245 3.344 8.026 226 HZ2 LYS 30 1HZ LYS 30 8.431 4.448 7.054 227 HZ3 LYS 30 2HZ LYS 30 9.585 4.969 8.168 228 H ALA 31 H ALA 31 5.263 1.810 1.968 229 HA ALA 31 HA ALA 31 5.876 -0.597 0.464 230 HB1 ALA 31 1HB ALA 31 3.460 1.220 0.460 231 HB2 ALA 31 2HB ALA 31 3.598 -0.316 1.320 232 HB3 ALA 31 3HB ALA 31 3.606 -0.288 -0.443 233 H ARG 32 H ARG 32 5.078 -0.160 -1.977 234 HA ARG 32 HA ARG 32 6.753 2.061 -2.873 235 HB2 ARG 32 2HB ARG 32 7.367 -0.216 -3.619 236 HB3 ARG 32 1HB ARG 32 5.801 -0.378 -4.396 237 HG2 ARG 32 2HG ARG 32 7.672 0.144 -5.949 238 HG3 ARG 32 1HG ARG 32 6.358 1.322 -5.992 239 HD2 ARG 32 2HD ARG 32 8.658 2.329 -5.984 240 HD3 ARG 32 1HD ARG 32 7.602 2.876 -4.683 241 HE ARG 32 HE ARG 32 9.645 0.797 -4.332 242 HH11 ARG 32 1HH1 ARG 32 8.153 3.859 -3.278 243 HH12 ARG 32 2HH1 ARG 32 8.976 3.897 -1.791 244 HH21 ARG 32 1HH2 ARG 32 10.807 0.920 -2.249 245 HH22 ARG 32 2HH2 ARG 32 10.460 2.222 -1.188 246 H HIS 33 H HIS 33 3.560 0.758 -2.908 247 HA HIS 33 HA HIS 33 2.510 3.169 -4.062 248 HB2 HIS 33 2HB HIS 33 3.105 1.686 -6.007 249 HB3 HIS 33 1HB HIS 33 2.056 0.445 -5.370 250 HD1 HIS 33 1HD HIS 33 1.934 3.890 -6.926 251 HD2 HIS 33 2HD HIS 33 -0.560 0.675 -6.117 252 HE1 HIS 33 1HE HIS 33 -0.235 4.372 -8.115 253 H GLY 34 H GLY 34 -0.083 2.663 -4.127 254 HA2 GLY 34 2HA GLY 34 -1.156 0.762 -2.353 255 HA3 GLY 34 1HA GLY 34 -0.945 2.296 -1.521 256 H SER 35 H SER 35 -3.397 0.813 -2.632 257 HA SER 35 HA SER 35 -4.719 3.186 -3.565 258 HB2 SER 35 2HB SER 35 -4.280 0.947 -5.562 259 HB3 SER 35 1HB SER 35 -5.490 2.213 -5.760 260 HG SER 35 HG SER 35 -2.966 3.080 -5.167 261 H CYS 36 H CYS 36 -7.019 2.648 -4.312 262 HA CYS 36 HA CYS 36 -8.279 1.044 -2.338 263 HB2 CYS 36 2HB CYS 36 -9.377 2.419 -4.803 264 HB3 CYS 36 1HB CYS 36 -10.354 1.680 -3.554 265 H ASN 37 H ASN 37 -7.901 -1.115 -2.613 266 HA ASN 37 HA ASN 37 -8.443 -2.161 -5.285 267 HB2 ASN 37 2HB ASN 37 -6.327 -2.941 -4.200 268 HB3 ASN 37 1HB ASN 37 -7.301 -3.633 -2.907 269 HD21 ASN 37 1HD2 ASN 37 -6.556 -3.841 -6.301 270 HD22 ASN 37 2HD2 ASN 37 -7.034 -5.474 -6.533 271 H TYR 38 H TYR 38 -10.178 -3.335 -5.693 272 HA TYR 38 HA TYR 38 -12.172 -3.218 -3.648 273 HB2 TYR 38 2HB TYR 38 -12.740 -2.482 -5.924 274 HB3 TYR 38 1HB TYR 38 -12.448 -4.118 -6.510 275 HD1 TYR 38 1HD TYR 38 -14.550 -2.217 -4.087 276 HD2 TYR 38 2HD TYR 38 -14.212 -5.646 -6.577 277 HE1 TYR 38 1HE TYR 38 -16.877 -2.793 -3.590 278 HE2 TYR 38 2HE TYR 38 -16.537 -6.237 -6.094 279 HH TYR 38 HH TYR 38 -18.238 -5.832 -4.436 280 H VAL 39 H VAL 39 -11.577 -4.684 -2.241 281 HA VAL 39 HA VAL 39 -11.887 -7.454 -3.062 282 HB VAL 39 HB VAL 39 -11.243 -8.022 -0.702 283 HG11 VAL 39 1HG1 VAL 39 -8.868 -7.417 -0.874 284 HG12 VAL 39 2HG1 VAL 39 -9.268 -6.255 -2.138 285 HG13 VAL 39 3HG1 VAL 39 -9.520 -7.977 -2.414 286 HG21 VAL 39 3HG2 VAL 39 -10.276 -6.281 0.736 287 HG22 VAL 39 1HG2 VAL 39 -11.987 -5.985 0.415 288 HG23 VAL 39 2HG2 VAL 39 -10.754 -5.054 -0.438 289 H PHE 40 H PHE 40 -13.633 -8.653 -2.187 290 HA PHE 40 HA PHE 40 -15.962 -7.127 -2.032 291 HB2 PHE 40 2HB PHE 40 -15.897 -9.476 -2.828 292 HB3 PHE 40 1HB PHE 40 -15.586 -10.016 -1.183 293 HD1 PHE 40 2HD PHE 40 -18.056 -8.398 -3.383 294 HD2 PHE 40 1HD PHE 40 -17.366 -10.310 0.351 295 HE1 PHE 40 2HE PHE 40 -20.482 -8.494 -2.985 296 HE2 PHE 40 1HE PHE 40 -19.783 -10.411 0.751 297 HZ PHE 40 HZ PHE 40 -21.344 -9.497 -0.924 298 HA PRO 41 HA PRO 41 -17.643 -6.540 -1.378 299 HB2 PRO 41 2HB PRO 41 -19.439 -5.347 0.204 300 HB3 PRO 41 1HB PRO 41 -19.311 -7.103 0.081 301 HG2 PRO 41 2HG PRO 41 -18.671 -5.381 2.356 302 HG3 PRO 41 1HG PRO 41 -18.799 -7.144 2.300 303 HD2 PRO 41 2HD PRO 41 -16.405 -5.432 2.115 304 HD3 PRO 41 1HD PRO 41 -16.525 -7.161 2.508 305 H ALA 42 H ALA 42 -15.285 -4.674 -0.162 306 HA ALA 42 HA ALA 42 -16.269 -2.253 -1.330 307 HB1 ALA 42 1HB ALA 42 -16.174 -0.834 0.651 308 HB2 ALA 42 2HB ALA 42 -15.814 -2.242 1.651 309 HB3 ALA 42 3HB ALA 42 -17.374 -2.111 0.849 310 H HIS 43 H HIS 43 -14.732 -0.673 -1.612 311 HA HIS 43 HA HIS 43 -12.094 -1.467 -2.048 312 HB2 HIS 43 2HB HIS 43 -13.346 1.253 -1.900 313 HB3 HIS 43 1HB HIS 43 -11.631 1.042 -2.198 314 HD1 HIS 43 1HD HIS 43 -14.632 1.596 -3.969 315 HD2 HIS 43 2HD HIS 43 -11.315 -0.811 -4.574 316 HE1 HIS 43 1HE HIS 43 -14.583 1.084 -6.444 317 H LYS 44 H LYS 44 -10.326 -1.462 -0.940 318 HA LYS 44 HA LYS 44 -10.171 -0.069 1.632 319 HB2 LYS 44 2HB LYS 44 -9.288 -2.880 0.970 320 HB3 LYS 44 1HB LYS 44 -8.861 -2.002 2.441 321 HG2 LYS 44 2HG LYS 44 -11.140 -1.900 3.120 322 HG3 LYS 44 1HG LYS 44 -11.673 -2.588 1.588 323 HD2 LYS 44 2HD LYS 44 -10.723 -4.681 2.104 324 HD3 LYS 44 1HD LYS 44 -9.866 -4.046 3.503 325 HE2 LYS 44 2HE LYS 44 -11.859 -5.290 4.175 326 HE3 LYS 44 1HE LYS 44 -12.006 -3.586 4.596 327 HZ1 LYS 44 3HZ LYS 44 -14.038 -4.401 3.656 328 HZ2 LYS 44 1HZ LYS 44 -13.245 -4.934 2.271 329 HZ3 LYS 44 2HZ LYS 44 -13.367 -3.272 2.600 330 H CYS 45 H CYS 45 -7.986 0.576 2.182 331 HA CYS 45 HA CYS 45 -6.389 1.114 -0.141 332 HB2 CYS 45 2HB CYS 45 -5.893 1.683 2.789 333 HB3 CYS 45 1HB CYS 45 -4.847 2.199 1.476 334 H ILE 46 H ILE 46 -5.371 -0.569 -0.887 335 HA ILE 46 HA ILE 46 -4.080 -2.287 1.079 336 HB ILE 46 HB ILE 46 -4.345 -2.883 -1.886 337 HG12 ILE 46 2HG1 ILE 46 -6.640 -2.659 -0.976 338 HG13 ILE 46 1HG1 ILE 46 -6.224 -4.327 -1.385 339 HG21 ILE 46 1HG2 ILE 46 -4.085 -5.204 -1.051 340 HG22 ILE 46 2HG2 ILE 46 -3.830 -4.546 0.565 341 HG23 ILE 46 3HG2 ILE 46 -2.677 -4.174 -0.723 342 HD11 ILE 46 3HD1 ILE 46 -7.501 -4.210 0.671 343 HD12 ILE 46 1HD1 ILE 46 -6.261 -3.170 1.390 344 HD13 ILE 46 2HD1 ILE 46 -5.874 -4.836 0.937 345 H CYS 47 H CYS 47 -1.920 -2.218 1.226 346 HA CYS 47 HA CYS 47 -0.602 -0.176 -0.285 347 HB2 CYS 47 2HB CYS 47 0.392 -1.979 1.932 348 HB3 CYS 47 1HB CYS 47 1.217 -0.553 1.310 349 H TYR 48 H TYR 48 0.986 -0.549 -1.759 350 HA TYR 48 HA TYR 48 1.271 -3.335 -2.567 351 HB2 TYR 48 2HB TYR 48 1.137 -0.825 -4.194 352 HB3 TYR 48 1HB TYR 48 1.822 -2.309 -4.859 353 HD1 TYR 48 1HD TYR 48 -1.241 -0.621 -3.728 354 HD2 TYR 48 2HD TYR 48 0.377 -4.201 -5.356 355 HE1 TYR 48 1HE TYR 48 -3.501 -1.389 -4.289 356 HE2 TYR 48 2HE TYR 48 -1.865 -4.968 -5.925 357 HH TYR 48 HH TYR 48 -4.563 -2.959 -5.857 358 H PHE 49 H PHE 49 3.096 -4.166 -2.476 359 HA PHE 49 HA PHE 49 5.453 -2.507 -1.998 360 HB2 PHE 49 2HB PHE 49 4.743 -5.329 -1.181 361 HB3 PHE 49 1HB PHE 49 6.373 -4.686 -1.034 362 HD1 PHE 49 1HD PHE 49 2.888 -4.407 0.231 363 HD2 PHE 49 2HD PHE 49 6.942 -3.143 0.655 364 HE1 PHE 49 1HE PHE 49 2.364 -3.391 2.398 365 HE2 PHE 49 2HE PHE 49 6.393 -2.147 2.823 366 HZ PHE 49 HZ PHE 49 4.090 -2.281 3.689 367 HA PRO 50 HA PRO 50 7.045 -4.072 -5.777 368 HB2 PRO 50 2HB PRO 50 9.727 -4.041 -5.351 369 HB3 PRO 50 1HB PRO 50 8.779 -2.572 -5.588 370 HG2 PRO 50 2HG PRO 50 9.895 -3.716 -3.088 371 HG3 PRO 50 1HG PRO 50 9.618 -2.026 -3.535 372 HD2 PRO 50 2HD PRO 50 7.995 -3.561 -1.872 373 HD3 PRO 50 1HD PRO 50 7.534 -2.037 -2.642 374 H CYS 51 H CYS 51 6.730 -6.085 -6.300 375 HA CYS 51 HA CYS 51 8.488 -8.146 -5.249 376 HB2 CYS 51 2HB CYS 51 5.477 -8.306 -5.471 377 HB3 CYS 51 1HB CYS 51 6.490 -9.732 -5.314 Start of MODEL 2 1 H1 GLN 1 1HT GLN 1 11.719 -7.011 -9.668 2 H2 GLN 1 2HT GLN 1 10.602 -7.668 -10.773 3 H3 GLN 1 3HT GLN 1 10.393 -7.873 -9.106 4 HA GLN 1 HA GLN 1 9.919 -5.726 -8.694 5 HB2 GLN 1 2HB GLN 1 11.417 -4.634 -10.337 6 HB3 GLN 1 1HB GLN 1 10.383 -5.190 -11.647 7 HG2 GLN 1 2HG GLN 1 9.926 -2.861 -11.188 8 HG3 GLN 1 1HG GLN 1 8.537 -3.848 -10.759 9 HE21 GLN 1 1HE2 GLN 1 11.474 -3.445 -8.816 10 HE22 GLN 1 2HE2 GLN 1 10.698 -2.639 -7.513 11 H LYS 2 H LYS 2 8.160 -6.863 -8.183 12 HA LYS 2 HA LYS 2 5.956 -6.741 -10.115 13 HB2 LYS 2 2HB LYS 2 6.690 -9.067 -9.779 14 HB3 LYS 2 1HB LYS 2 6.584 -8.859 -8.043 15 HG2 LYS 2 2HG LYS 2 4.156 -8.548 -8.250 16 HG3 LYS 2 1HG LYS 2 4.296 -8.810 -9.991 17 HD2 LYS 2 2HD LYS 2 5.231 -11.029 -9.580 18 HD3 LYS 2 1HD LYS 2 5.090 -10.763 -7.845 19 HE2 LYS 2 2HE LYS 2 2.668 -10.581 -8.055 20 HE3 LYS 2 1HE LYS 2 2.798 -10.798 -9.800 21 HZ1 LYS 2 3HZ LYS 2 3.703 -12.992 -9.434 22 HZ2 LYS 2 1HZ LYS 2 2.208 -12.869 -8.689 23 HZ3 LYS 2 2HZ LYS 2 3.620 -12.820 -7.772 24 H LEU 3 H LEU 3 4.068 -5.908 -9.152 25 HA LEU 3 HA LEU 3 4.566 -4.689 -6.579 26 HB2 LEU 3 2HB LEU 3 2.289 -4.371 -8.484 27 HB3 LEU 3 1HB LEU 3 2.425 -3.503 -6.976 28 HG LEU 3 HG LEU 3 4.293 -3.232 -9.340 29 HD11 LEU 3 1HD1 LEU 3 2.296 -1.325 -8.153 30 HD12 LEU 3 2HD1 LEU 3 2.139 -2.176 -9.691 31 HD13 LEU 3 3HD1 LEU 3 3.406 -0.966 -9.474 32 HD21 LEU 3 3HD2 LEU 3 5.539 -2.959 -7.267 33 HD22 LEU 3 1HD2 LEU 3 4.319 -1.833 -6.662 34 HD23 LEU 3 2HD2 LEU 3 5.312 -1.399 -8.050 35 H CYS 4 H CYS 4 4.370 -6.040 -5.105 36 HA CYS 4 HA CYS 4 2.227 -7.980 -5.014 37 HB2 CYS 4 2HB CYS 4 4.436 -7.396 -3.040 38 HB3 CYS 4 1HB CYS 4 3.325 -8.761 -2.957 39 H GLN 5 H GLN 5 0.345 -7.357 -4.383 40 HA GLN 5 HA GLN 5 -0.117 -5.030 -2.827 41 HB2 GLN 5 2HB GLN 5 -2.489 -5.689 -3.013 42 HB3 GLN 5 1HB GLN 5 -1.671 -5.638 -4.559 43 HG2 GLN 5 2HG GLN 5 -1.436 -8.105 -4.473 44 HG3 GLN 5 1HG GLN 5 -2.362 -8.100 -2.978 45 HE21 GLN 5 1HE2 GLN 5 -4.168 -5.974 -3.888 46 HE22 GLN 5 2HE2 GLN 5 -5.208 -6.724 -5.040 47 H ARG 6 H ARG 6 -0.578 -4.839 -0.726 48 HA ARG 6 HA ARG 6 -1.044 -7.182 0.905 49 HB2 ARG 6 2HB ARG 6 1.449 -6.640 0.844 50 HB3 ARG 6 1HB ARG 6 1.039 -5.133 1.655 51 HG2 ARG 6 2HG ARG 6 0.070 -6.367 3.490 52 HG3 ARG 6 1HG ARG 6 0.464 -7.888 2.681 53 HD2 ARG 6 2HD ARG 6 2.170 -7.573 4.264 54 HD3 ARG 6 1HD ARG 6 2.860 -7.086 2.718 55 HE ARG 6 HE ARG 6 1.809 -4.805 3.902 56 HH11 ARG 6 1HH1 ARG 6 4.473 -7.077 4.361 57 HH12 ARG 6 2HH1 ARG 6 5.377 -6.022 5.353 58 HH21 ARG 6 1HH2 ARG 6 2.981 -3.391 5.188 59 HH22 ARG 6 2HH2 ARG 6 4.493 -3.839 5.876 60 HA PRO 7 HA PRO 7 -3.988 -3.980 2.000 61 HB2 PRO 7 2HB PRO 7 -5.050 -5.913 3.920 62 HB3 PRO 7 1HB PRO 7 -5.825 -5.189 2.512 63 HG2 PRO 7 2HG PRO 7 -5.070 -7.783 2.570 64 HG3 PRO 7 1HG PRO 7 -5.051 -6.822 1.084 65 HD2 PRO 7 2HD PRO 7 -2.786 -7.611 2.865 66 HD3 PRO 7 1HD PRO 7 -2.895 -7.522 1.091 67 H SER 8 H SER 8 -3.379 -5.897 4.952 68 HA SER 8 HA SER 8 -3.515 -3.380 6.388 69 HB2 SER 8 2HB SER 8 -3.540 -6.185 7.466 70 HB3 SER 8 1HB SER 8 -3.953 -4.706 8.333 71 HG SER 8 HG SER 8 -5.695 -4.426 7.014 72 H GLY 9 H GLY 9 -1.611 -2.450 6.124 73 HA2 GLY 9 2HA GLY 9 0.477 -3.626 7.816 74 HA3 GLY 9 1HA GLY 9 0.793 -2.478 6.504 75 H THR 10 H THR 10 -0.158 -0.428 6.657 76 HA THR 10 HA THR 10 -0.611 0.473 9.425 77 HB THR 10 HB THR 10 1.219 1.674 8.348 78 HG1 THR 10 1HG THR 10 -0.251 2.819 9.734 79 HG21 THR 10 3HG2 THR 10 0.837 3.108 6.361 80 HG22 THR 10 1HG2 THR 10 -0.814 2.481 6.257 81 HG23 THR 10 2HG2 THR 10 0.554 1.399 6.017 82 H TRP 11 H TRP 11 -2.063 0.204 6.317 83 HA TRP 11 HA TRP 11 -4.206 1.972 6.644 84 HB2 TRP 11 2HB TRP 11 -3.963 1.297 4.412 85 HB3 TRP 11 1HB TRP 11 -3.772 -0.404 4.840 86 HD1 TRP 11 HD TRP 11 -6.572 2.264 4.490 87 HE1 TRP 11 1HE TRP 11 -8.837 0.988 4.297 88 HE3 TRP 11 3HE TRP 11 -4.918 -2.495 5.105 89 HZ2 TRP 11 2HZ TRP 11 -9.740 -1.637 4.382 90 HZ3 TRP 11 3HZ TRP 11 -6.530 -4.348 5.027 91 HH2 TRP 11 HH TRP 11 -8.885 -3.932 4.671 92 H SER 12 H SER 12 -6.146 1.874 7.588 93 HA SER 12 HA SER 12 -7.361 -0.605 8.273 94 HB2 SER 12 2HB SER 12 -5.848 -0.217 10.233 95 HB3 SER 12 1HB SER 12 -6.664 1.317 10.523 96 HG SER 12 HG SER 12 -7.495 -1.284 10.989 97 H GLY 13 H GLY 13 -9.250 -0.178 7.299 98 HA2 GLY 13 2HA GLY 13 -11.380 0.891 8.127 99 HA3 GLY 13 1HA GLY 13 -10.524 2.396 7.831 100 H VAL 14 H VAL 14 -12.233 2.922 6.395 101 HA VAL 14 HA VAL 14 -12.499 1.418 3.935 102 HB VAL 14 HB VAL 14 -13.607 4.163 4.662 103 HG11 VAL 14 1HG1 VAL 14 -14.472 2.231 2.512 104 HG12 VAL 14 2HG1 VAL 14 -13.624 3.758 2.269 105 HG13 VAL 14 3HG1 VAL 14 -15.271 3.756 2.904 106 HG21 VAL 14 3HG2 VAL 14 -14.407 2.505 6.260 107 HG22 VAL 14 1HG2 VAL 14 -14.941 1.469 4.937 108 HG23 VAL 14 2HG2 VAL 14 -15.720 3.028 5.204 109 H CYS 15 H CYS 15 -11.753 2.266 1.878 110 HA CYS 15 HA CYS 15 -9.407 3.933 2.168 111 HB2 CYS 15 2HB CYS 15 -9.476 1.935 0.625 112 HB3 CYS 15 1HB CYS 15 -10.610 2.831 -0.379 113 H GLY 16 H GLY 16 -9.461 6.065 1.937 114 HA2 GLY 16 2HA GLY 16 -11.912 7.251 0.889 115 HA3 GLY 16 1HA GLY 16 -10.695 8.068 1.867 116 H ASN 17 H ASN 17 -8.451 7.961 0.754 117 HA ASN 17 HA ASN 17 -8.809 8.856 -2.034 118 HB2 ASN 17 2HB ASN 17 -8.405 10.719 -0.359 119 HB3 ASN 17 1HB ASN 17 -6.884 9.953 0.026 120 HD21 ASN 17 1HD2 ASN 17 -7.237 12.577 -0.884 121 HD22 ASN 17 2HD2 ASN 17 -6.439 12.743 -2.409 122 H ASN 18 H ASN 18 -7.595 7.661 -3.381 123 HA ASN 18 HA ASN 18 -5.888 5.577 -2.672 124 HB2 ASN 18 2HB ASN 18 -5.793 7.240 -5.207 125 HB3 ASN 18 1HB ASN 18 -4.921 5.741 -4.960 126 HD21 ASN 18 1HD2 ASN 18 -7.995 7.191 -5.559 127 HD22 ASN 18 2HD2 ASN 18 -8.811 5.728 -5.952 128 H ASN 19 H ASN 19 -5.119 8.892 -3.534 129 HA ASN 19 HA ASN 19 -2.316 8.650 -3.415 130 HB2 ASN 19 2HB ASN 19 -4.102 11.064 -3.167 131 HB3 ASN 19 1HB ASN 19 -2.350 11.176 -3.114 132 HD21 ASN 19 1HD2 ASN 19 -1.182 10.863 -4.974 133 HD22 ASN 19 2HD2 ASN 19 -1.905 10.816 -6.535 134 H ALA 20 H ALA 20 -4.702 9.483 -0.985 135 HA ALA 20 HA ALA 20 -2.782 10.321 0.926 136 HB1 ALA 20 1HB ALA 20 -4.578 10.403 2.502 137 HB2 ALA 20 2HB ALA 20 -5.588 9.399 1.474 138 HB3 ALA 20 3HB ALA 20 -5.160 11.039 0.962 139 H CYS 21 H CYS 21 -4.562 7.249 0.468 140 HA CYS 21 HA CYS 21 -3.288 6.164 2.766 141 HB2 CYS 21 2HB CYS 21 -4.339 4.057 2.192 142 HB3 CYS 21 1HB CYS 21 -5.504 5.361 2.028 143 H LYS 22 H LYS 22 -2.665 6.091 -0.701 144 HA LYS 22 HA LYS 22 -0.615 4.244 -0.853 145 HB2 LYS 22 2HB LYS 22 -1.557 5.385 -2.816 146 HB3 LYS 22 1HB LYS 22 -0.859 6.903 -2.274 147 HG2 LYS 22 2HG LYS 22 1.375 6.038 -2.623 148 HG3 LYS 22 1HG LYS 22 0.698 4.460 -3.032 149 HD2 LYS 22 2HD LYS 22 1.364 5.656 -5.021 150 HD3 LYS 22 1HD LYS 22 -0.379 5.416 -4.992 151 HE2 LYS 22 2HE LYS 22 -0.687 7.718 -4.268 152 HE3 LYS 22 1HE LYS 22 1.063 7.951 -4.224 153 HZ1 LYS 22 3HZ LYS 22 1.100 7.486 -6.627 154 HZ2 LYS 22 1HZ LYS 22 0.141 8.828 -6.277 155 HZ3 LYS 22 2HZ LYS 22 -0.569 7.346 -6.631 156 H ASN 23 H ASN 23 -0.378 7.756 -0.239 157 HA ASN 23 HA ASN 23 2.324 7.935 0.220 158 HB2 ASN 23 2HB ASN 23 0.776 9.808 -0.125 159 HB3 ASN 23 1HB ASN 23 0.025 9.465 1.426 160 HD21 ASN 23 1HD2 ASN 23 0.477 11.346 2.334 161 HD22 ASN 23 2HD2 ASN 23 2.082 11.857 2.710 162 H GLN 24 H GLN 24 -0.396 7.373 2.424 163 HA GLN 24 HA GLN 24 0.953 7.272 4.842 164 HB2 GLN 24 2HB GLN 24 -1.484 7.339 4.643 165 HB3 GLN 24 1HB GLN 24 -1.477 5.714 3.977 166 HG2 GLN 24 2HG GLN 24 -0.517 4.896 6.103 167 HG3 GLN 24 1HG GLN 24 -0.682 6.522 6.760 168 HE21 GLN 24 1HE2 GLN 24 -1.886 4.047 7.608 169 HE22 GLN 24 2HE2 GLN 24 -3.595 4.299 7.558 170 H CYS 25 H CYS 25 0.409 4.656 2.462 171 HA CYS 25 HA CYS 25 1.426 2.567 4.072 172 HB2 CYS 25 2HB CYS 25 1.443 2.838 1.042 173 HB3 CYS 25 1HB CYS 25 1.772 1.348 1.924 174 H ILE 26 H ILE 26 2.836 4.604 1.607 175 HA ILE 26 HA ILE 26 5.452 3.617 1.592 176 HB ILE 26 HB ILE 26 4.450 6.407 0.940 177 HG12 ILE 26 2HG1 ILE 26 4.963 4.138 -0.970 178 HG13 ILE 26 1HG1 ILE 26 3.392 4.386 -0.220 179 HG21 ILE 26 1HG2 ILE 26 6.888 6.330 1.186 180 HG22 ILE 26 2HG2 ILE 26 6.436 6.526 -0.510 181 HG23 ILE 26 3HG2 ILE 26 6.959 4.952 0.087 182 HD11 ILE 26 3HD1 ILE 26 3.179 6.494 -1.205 183 HD12 ILE 26 1HD1 ILE 26 3.536 5.322 -2.463 184 HD13 ILE 26 2HD1 ILE 26 4.810 6.436 -1.909 185 H ARG 27 H ARG 27 3.907 6.048 3.598 186 HA ARG 27 HA ARG 27 6.326 6.964 4.798 187 HB2 ARG 27 2HB ARG 27 3.485 7.281 5.754 188 HB3 ARG 27 1HB ARG 27 4.870 8.140 6.401 189 HG2 ARG 27 2HG ARG 27 3.887 8.374 3.561 190 HG3 ARG 27 1HG ARG 27 3.399 9.447 4.858 191 HD2 ARG 27 2HD ARG 27 5.112 10.489 3.518 192 HD3 ARG 27 1HD ARG 27 5.741 10.147 5.122 193 HE ARG 27 HE ARG 27 7.158 8.569 4.233 194 HH11 ARG 27 1HH1 ARG 27 5.067 9.778 1.611 195 HH12 ARG 27 2HH1 ARG 27 6.205 9.443 0.387 196 HH21 ARG 27 1HH2 ARG 27 8.682 8.110 2.520 197 HH22 ARG 27 2HH2 ARG 27 8.289 8.481 0.906 198 H LEU 28 H LEU 28 4.125 4.314 5.550 199 HA LEU 28 HA LEU 28 5.458 4.128 8.170 200 HB2 LEU 28 2HB LEU 28 2.727 3.208 7.320 201 HB3 LEU 28 1HB LEU 28 3.503 2.544 8.726 202 HG LEU 28 HG LEU 28 1.913 4.199 9.370 203 HD11 LEU 28 1HD1 LEU 28 3.879 4.023 10.755 204 HD12 LEU 28 2HD1 LEU 28 3.285 5.681 10.735 205 HD13 LEU 28 3HD1 LEU 28 4.706 5.246 9.788 206 HD21 LEU 28 3HD2 LEU 28 1.822 5.586 7.387 207 HD22 LEU 28 1HD2 LEU 28 3.457 6.171 7.697 208 HD23 LEU 28 2HD2 LEU 28 2.152 6.579 8.809 209 H GLU 29 H GLU 29 4.140 2.024 5.682 210 HA GLU 29 HA GLU 29 5.904 -0.029 6.712 211 HB2 GLU 29 2HB GLU 29 4.492 -1.611 5.405 212 HB3 GLU 29 1HB GLU 29 3.663 -0.749 6.685 213 HG2 GLU 29 2HG GLU 29 2.788 0.811 4.957 214 HG3 GLU 29 1HG GLU 29 3.458 -0.254 3.724 215 H LYS 30 H LYS 30 5.818 2.218 4.397 216 HA LYS 30 HA LYS 30 7.118 2.779 2.687 217 HB2 LYS 30 2HB LYS 30 8.911 0.555 3.661 218 HB3 LYS 30 1HB LYS 30 9.353 1.707 2.411 219 HG2 LYS 30 2HG LYS 30 9.133 3.535 4.023 220 HG3 LYS 30 1HG LYS 30 8.695 2.370 5.275 221 HD2 LYS 30 2HD LYS 30 10.856 1.264 4.992 222 HD3 LYS 30 1HD LYS 30 11.298 2.438 3.753 223 HE2 LYS 30 2HE LYS 30 11.137 4.237 5.386 224 HE3 LYS 30 1HE LYS 30 10.657 3.085 6.631 225 HZ1 LYS 30 3HZ LYS 30 12.845 1.992 6.317 226 HZ2 LYS 30 1HZ LYS 30 12.991 3.598 6.813 227 HZ3 LYS 30 2HZ LYS 30 13.261 3.211 5.223 228 H ALA 31 H ALA 31 5.172 1.845 1.686 229 HA ALA 31 HA ALA 31 5.732 -0.400 -0.062 230 HB1 ALA 31 1HB ALA 31 3.309 1.394 0.164 231 HB2 ALA 31 2HB ALA 31 3.498 -0.189 0.920 232 HB3 ALA 31 3HB ALA 31 3.420 -0.054 -0.839 233 H ARG 32 H ARG 32 4.867 0.167 -2.452 234 HA ARG 32 HA ARG 32 6.312 2.600 -3.250 235 HB2 ARG 32 2HB ARG 32 5.650 0.107 -4.808 236 HB3 ARG 32 1HB ARG 32 6.330 1.559 -5.516 237 HG2 ARG 32 2HG ARG 32 7.647 -0.037 -3.341 238 HG3 ARG 32 1HG ARG 32 7.984 -0.230 -5.061 239 HD2 ARG 32 2HD ARG 32 9.690 1.158 -4.117 240 HD3 ARG 32 1HD ARG 32 8.653 2.174 -5.108 241 HE ARG 32 HE ARG 32 7.858 2.168 -2.367 242 HH11 ARG 32 1HH1 ARG 32 10.153 3.582 -4.623 243 HH12 ARG 32 2HH1 ARG 32 10.417 4.992 -3.709 244 HH21 ARG 32 1HH2 ARG 32 8.175 4.063 -1.115 245 HH22 ARG 32 2HH2 ARG 32 9.241 5.286 -1.640 246 H HIS 33 H HIS 33 3.264 1.133 -3.076 247 HA HIS 33 HA HIS 33 2.015 3.443 -4.146 248 HB2 HIS 33 2HB HIS 33 2.541 2.146 -6.202 249 HB3 HIS 33 1HB HIS 33 1.693 0.757 -5.566 250 HD1 HIS 33 1HD HIS 33 1.020 4.259 -6.866 251 HD2 HIS 33 2HD HIS 33 -0.965 0.709 -6.059 252 HE1 HIS 33 1HE HIS 33 -1.319 4.572 -7.702 253 H GLY 34 H GLY 34 -0.465 3.040 -3.949 254 HA2 GLY 34 2HA GLY 34 -1.420 0.923 -2.347 255 HA3 GLY 34 1HA GLY 34 -1.327 2.456 -1.464 256 H SER 35 H SER 35 -3.672 0.905 -2.618 257 HA SER 35 HA SER 35 -4.891 3.217 -3.871 258 HB2 SER 35 2HB SER 35 -3.658 2.078 -5.725 259 HB3 SER 35 1HB SER 35 -4.623 0.638 -5.434 260 HG SER 35 HG SER 35 -5.977 3.046 -5.874 261 H CYS 36 H CYS 36 -7.151 3.072 -4.010 262 HA CYS 36 HA CYS 36 -8.464 1.372 -2.144 263 HB2 CYS 36 2HB CYS 36 -9.649 3.163 -4.291 264 HB3 CYS 36 1HB CYS 36 -10.508 2.491 -2.916 265 H ASN 37 H ASN 37 -8.248 -0.726 -2.802 266 HA ASN 37 HA ASN 37 -9.185 -1.431 -5.489 267 HB2 ASN 37 2HB ASN 37 -6.860 -2.156 -4.838 268 HB3 ASN 37 1HB ASN 37 -7.571 -3.091 -3.530 269 HD21 ASN 37 1HD2 ASN 37 -7.068 -2.875 -6.940 270 HD22 ASN 37 2HD2 ASN 37 -7.609 -4.468 -7.325 271 H TYR 38 H TYR 38 -10.823 -2.942 -5.647 272 HA TYR 38 HA TYR 38 -12.490 -3.043 -3.311 273 HB2 TYR 38 2HB TYR 38 -13.557 -2.602 -5.459 274 HB3 TYR 38 1HB TYR 38 -12.989 -4.145 -6.083 275 HD1 TYR 38 2HD TYR 38 -15.426 -2.500 -3.883 276 HD2 TYR 38 1HD TYR 38 -14.051 -6.242 -5.372 277 HE1 TYR 38 2HE TYR 38 -17.468 -3.587 -3.060 278 HE2 TYR 38 1HE TYR 38 -16.076 -7.317 -4.573 279 HH TYR 38 HH TYR 38 -17.780 -6.983 -2.899 280 H VAL 39 H VAL 39 -12.382 -4.492 -1.901 281 HA VAL 39 HA VAL 39 -11.951 -7.253 -2.670 282 HB VAL 39 HB VAL 39 -10.886 -7.632 -0.431 283 HG11 VAL 39 1HG1 VAL 39 -8.672 -6.677 -0.936 284 HG12 VAL 39 2HG1 VAL 39 -9.414 -5.646 -2.160 285 HG13 VAL 39 3HG1 VAL 39 -9.431 -7.399 -2.354 286 HG21 VAL 39 3HG2 VAL 39 -11.775 -5.706 0.744 287 HG22 VAL 39 1HG2 VAL 39 -10.821 -4.625 -0.270 288 HG23 VAL 39 2HG2 VAL 39 -10.011 -5.727 0.844 289 H PHE 40 H PHE 40 -12.799 -8.457 -0.455 290 HA PHE 40 HA PHE 40 -15.497 -7.670 -0.445 291 HB2 PHE 40 2HB PHE 40 -14.848 -10.054 -0.283 292 HB3 PHE 40 1HB PHE 40 -14.138 -9.709 1.295 293 HD1 PHE 40 2HD PHE 40 -17.292 -10.037 -0.552 294 HD2 PHE 40 1HD PHE 40 -15.474 -9.588 3.262 295 HE1 PHE 40 2HE PHE 40 -19.434 -10.546 0.521 296 HE2 PHE 40 1HE PHE 40 -17.618 -10.100 4.348 297 HZ PHE 40 HZ PHE 40 -19.605 -10.577 2.972 298 HA PRO 41 HA PRO 41 -16.990 -6.878 0.138 299 HB2 PRO 41 2HB PRO 41 -18.904 -5.647 1.576 300 HB3 PRO 41 1HB PRO 41 -18.414 -7.313 1.895 301 HG2 PRO 41 2HG PRO 41 -18.011 -4.951 3.551 302 HG3 PRO 41 1HG PRO 41 -17.720 -6.649 3.959 303 HD2 PRO 41 2HD PRO 41 -15.831 -4.591 2.991 304 HD3 PRO 41 1HD PRO 41 -15.498 -6.104 3.863 305 H ALA 42 H ALA 42 -14.942 -4.522 0.394 306 HA ALA 42 HA ALA 42 -16.423 -2.482 -0.963 307 HB1 ALA 42 1HB ALA 42 -15.387 -1.872 1.803 308 HB2 ALA 42 2HB ALA 42 -17.085 -2.004 1.346 309 HB3 ALA 42 3HB ALA 42 -16.091 -0.707 0.683 310 H HIS 43 H HIS 43 -14.986 -0.456 -1.176 311 HA HIS 43 HA HIS 43 -12.440 -1.246 -2.193 312 HB2 HIS 43 2HB HIS 43 -13.781 1.449 -1.940 313 HB3 HIS 43 1HB HIS 43 -12.146 1.260 -2.546 314 HD1 HIS 43 1HD HIS 43 -15.670 1.176 -3.639 315 HD2 HIS 43 2HD HIS 43 -11.998 -0.238 -4.990 316 HE1 HIS 43 1HE HIS 43 -15.971 0.695 -6.073 317 H LYS 44 H LYS 44 -10.824 -1.614 -0.977 318 HA LYS 44 HA LYS 44 -10.421 0.012 1.415 319 HB2 LYS 44 2HB LYS 44 -9.796 -2.901 0.939 320 HB3 LYS 44 1HB LYS 44 -9.350 -1.997 2.380 321 HG2 LYS 44 2HG LYS 44 -11.743 -1.585 2.835 322 HG3 LYS 44 1HG LYS 44 -12.157 -2.553 1.424 323 HD2 LYS 44 2HD LYS 44 -11.076 -4.500 2.459 324 HD3 LYS 44 1HD LYS 44 -10.677 -3.512 3.865 325 HE2 LYS 44 2HE LYS 44 -13.067 -3.091 4.218 326 HE3 LYS 44 1HE LYS 44 -13.437 -4.159 2.867 327 HZ1 LYS 44 3HZ LYS 44 -12.475 -5.999 4.065 328 HZ2 LYS 44 1HZ LYS 44 -13.607 -5.234 5.059 329 HZ3 LYS 44 2HZ LYS 44 -11.956 -4.982 5.292 330 H CYS 45 H CYS 45 -8.021 0.227 1.933 331 HA CYS 45 HA CYS 45 -6.770 0.614 -0.648 332 HB2 CYS 45 2HB CYS 45 -6.819 2.519 0.991 333 HB3 CYS 45 1HB CYS 45 -5.738 1.574 2.018 334 H ILE 46 H ILE 46 -5.336 -0.644 -1.345 335 HA ILE 46 HA ILE 46 -4.105 -2.510 0.541 336 HB ILE 46 HB ILE 46 -4.287 -2.882 -2.463 337 HG12 ILE 46 2HG1 ILE 46 -6.601 -2.758 -1.648 338 HG13 ILE 46 1HG1 ILE 46 -6.171 -4.397 -2.140 339 HG21 ILE 46 1HG2 ILE 46 -3.988 -5.259 -1.853 340 HG22 ILE 46 2HG2 ILE 46 -3.791 -4.762 -0.172 341 HG23 ILE 46 3HG2 ILE 46 -2.627 -4.234 -1.387 342 HD11 ILE 46 3HD1 ILE 46 -6.344 -3.387 0.696 343 HD12 ILE 46 1HD1 ILE 46 -5.931 -5.030 0.205 344 HD13 ILE 46 2HD1 ILE 46 -7.542 -4.389 -0.124 345 H CYS 47 H CYS 47 -1.933 -2.274 0.761 346 HA CYS 47 HA CYS 47 -0.631 -0.201 -0.752 347 HB2 CYS 47 2HB CYS 47 0.459 -2.005 1.428 348 HB3 CYS 47 1HB CYS 47 1.167 -0.498 0.859 349 H TYR 48 H TYR 48 1.208 -0.602 -2.061 350 HA TYR 48 HA TYR 48 1.464 -3.403 -2.939 351 HB2 TYR 48 2HB TYR 48 1.655 -0.885 -4.578 352 HB3 TYR 48 1HB TYR 48 2.043 -2.486 -5.188 353 HD1 TYR 48 2HD TYR 48 -0.686 -0.269 -4.071 354 HD2 TYR 48 1HD TYR 48 0.289 -4.037 -5.779 355 HE1 TYR 48 2HE TYR 48 -3.028 -0.583 -4.689 356 HE2 TYR 48 1HE TYR 48 -2.051 -4.361 -6.404 357 HH TYR 48 HH TYR 48 -4.333 -1.901 -6.416 358 H PHE 49 H PHE 49 3.356 -4.260 -2.680 359 HA PHE 49 HA PHE 49 5.630 -2.545 -2.120 360 HB2 PHE 49 2HB PHE 49 4.959 -5.376 -1.326 361 HB3 PHE 49 1HB PHE 49 6.556 -4.673 -1.084 362 HD1 PHE 49 2HD PHE 49 3.008 -4.528 -0.065 363 HD2 PHE 49 1HD PHE 49 6.952 -3.027 0.570 364 HE1 PHE 49 2HE PHE 49 2.285 -3.454 2.009 365 HE2 PHE 49 1HE PHE 49 6.206 -1.971 2.642 366 HZ PHE 49 HZ PHE 49 3.858 -2.199 3.353 367 HA PRO 50 HA PRO 50 7.537 -4.145 -5.761 368 HB2 PRO 50 2HB PRO 50 10.045 -3.357 -5.387 369 HB3 PRO 50 1HB PRO 50 8.743 -2.177 -5.568 370 HG2 PRO 50 2HG PRO 50 10.166 -3.061 -3.101 371 HG3 PRO 50 1HG PRO 50 9.537 -1.459 -3.518 372 HD2 PRO 50 2HD PRO 50 8.240 -3.375 -1.880 373 HD3 PRO 50 1HD PRO 50 7.516 -1.924 -2.585 374 H CYS 51 H CYS 51 7.541 -6.325 -5.805 375 HA CYS 51 HA CYS 51 9.552 -7.748 -4.278 376 HB2 CYS 51 2HB CYS 51 7.365 -8.762 -6.113 377 HB3 CYS 51 1HB CYS 51 8.443 -9.787 -5.175 Start of MODEL 3 1 H1 GLN 1 1HT GLN 1 8.587 -7.051 -10.610 2 H2 GLN 1 2HT GLN 1 9.842 -7.015 -11.707 3 H3 GLN 1 3HT GLN 1 8.294 -7.475 -12.213 4 HA GLN 1 HA GLN 1 9.048 -4.797 -11.241 5 HB2 GLN 1 2HB GLN 1 8.435 -5.766 -14.042 6 HB3 GLN 1 1HB GLN 1 8.612 -4.084 -13.579 7 HG2 GLN 1 2HG GLN 1 10.725 -6.184 -13.307 8 HG3 GLN 1 1HG GLN 1 10.646 -4.993 -14.612 9 HE21 GLN 1 1HE2 GLN 1 11.018 -2.823 -14.102 10 HE22 GLN 1 2HE2 GLN 1 11.841 -2.338 -12.666 11 H LYS 2 H LYS 2 6.802 -6.732 -10.526 12 HA LYS 2 HA LYS 2 4.516 -5.103 -11.376 13 HB2 LYS 2 2HB LYS 2 4.757 -7.924 -10.330 14 HB3 LYS 2 1HB LYS 2 3.227 -7.073 -10.357 15 HG2 LYS 2 2HG LYS 2 4.904 -7.596 -12.802 16 HG3 LYS 2 1HG LYS 2 3.601 -8.650 -12.256 17 HD2 LYS 2 2HD LYS 2 2.039 -6.728 -12.446 18 HD3 LYS 2 1HD LYS 2 3.363 -5.763 -13.103 19 HE2 LYS 2 2HE LYS 2 3.572 -7.273 -14.979 20 HE3 LYS 2 1HE LYS 2 2.334 -8.331 -14.307 21 HZ1 LYS 2 3HZ LYS 2 1.415 -6.943 -16.034 22 HZ2 LYS 2 1HZ LYS 2 1.911 -5.537 -15.248 23 HZ3 LYS 2 2HZ LYS 2 0.743 -6.523 -14.563 24 H LEU 3 H LEU 3 2.792 -5.408 -9.416 25 HA LEU 3 HA LEU 3 4.181 -4.672 -6.944 26 HB2 LEU 3 2HB LEU 3 1.578 -3.596 -8.040 27 HB3 LEU 3 1HB LEU 3 2.189 -3.278 -6.433 28 HG LEU 3 HG LEU 3 3.536 -2.407 -8.993 29 HD11 LEU 3 1HD1 LEU 3 1.430 -1.241 -8.624 30 HD12 LEU 3 2HD1 LEU 3 2.800 -0.164 -8.353 31 HD13 LEU 3 3HD1 LEU 3 1.926 -0.843 -6.981 32 HD21 LEU 3 3HD2 LEU 3 4.131 -1.766 -6.099 33 HD22 LEU 3 1HD2 LEU 3 4.920 -1.033 -7.498 34 HD23 LEU 3 2HD2 LEU 3 5.122 -2.751 -7.176 35 H CYS 4 H CYS 4 3.631 -5.812 -5.226 36 HA CYS 4 HA CYS 4 1.403 -7.705 -5.468 37 HB2 CYS 4 2HB CYS 4 3.802 -7.724 -3.624 38 HB3 CYS 4 1HB CYS 4 2.554 -8.969 -3.701 39 H GLN 5 H GLN 5 -0.302 -7.472 -4.127 40 HA GLN 5 HA GLN 5 -0.221 -5.165 -2.435 41 HB2 GLN 5 2HB GLN 5 -2.725 -5.544 -2.192 42 HB3 GLN 5 1HB GLN 5 -2.139 -5.129 -3.783 43 HG2 GLN 5 2HG GLN 5 -3.790 -6.755 -4.113 44 HG3 GLN 5 1HG GLN 5 -2.270 -7.608 -4.320 45 HE21 GLN 5 1HE2 GLN 5 -5.079 -7.184 -2.375 46 HE22 GLN 5 2HE2 GLN 5 -4.862 -8.607 -1.403 47 H ARG 6 H ARG 6 -0.922 -5.075 -0.283 48 HA ARG 6 HA ARG 6 -0.702 -7.576 1.224 49 HB2 ARG 6 2HB ARG 6 1.548 -6.504 0.967 50 HB3 ARG 6 1HB ARG 6 0.909 -5.092 1.785 51 HG2 ARG 6 2HG ARG 6 0.445 -6.531 3.771 52 HG3 ARG 6 1HG ARG 6 1.278 -7.850 2.940 53 HD2 ARG 6 2HD ARG 6 3.252 -6.318 2.704 54 HD3 ARG 6 1HD ARG 6 2.409 -5.189 3.757 55 HE ARG 6 HE ARG 6 2.945 -7.904 4.669 56 HH11 ARG 6 1HH1 ARG 6 3.431 -4.372 5.108 57 HH12 ARG 6 2HH1 ARG 6 4.435 -4.590 6.446 58 HH21 ARG 6 1HH2 ARG 6 4.343 -8.102 6.565 59 HH22 ARG 6 2HH2 ARG 6 4.948 -6.695 7.297 60 HA PRO 7 HA PRO 7 -3.875 -5.213 3.500 61 HB2 PRO 7 2HB PRO 7 -3.856 -7.616 5.216 62 HB3 PRO 7 1HB PRO 7 -5.212 -6.905 4.340 63 HG2 PRO 7 2HG PRO 7 -4.108 -9.242 3.585 64 HG3 PRO 7 1HG PRO 7 -4.761 -8.088 2.409 65 HD2 PRO 7 2HD PRO 7 -1.912 -8.612 3.167 66 HD3 PRO 7 1HD PRO 7 -2.622 -8.289 1.571 67 H SER 8 H SER 8 -2.689 -3.731 4.518 68 HA SER 8 HA SER 8 -0.550 -4.520 6.276 69 HB2 SER 8 2HB SER 8 -1.245 -1.938 4.941 70 HB3 SER 8 1HB SER 8 0.171 -2.204 5.964 71 HG SER 8 HG SER 8 1.103 -3.050 4.363 72 H GLY 9 H GLY 9 -0.111 -3.260 8.196 73 HA2 GLY 9 2HA GLY 9 -2.377 -3.084 9.928 74 HA3 GLY 9 1HA GLY 9 -0.705 -2.737 10.347 75 H THR 10 H THR 10 -0.250 -0.724 8.360 76 HA THR 10 HA THR 10 -1.275 1.548 9.613 77 HB THR 10 HB THR 10 0.727 1.861 8.362 78 HG1 THR 10 1HG THR 10 -0.931 3.588 8.255 79 HG21 THR 10 3HG2 THR 10 -0.757 1.037 5.852 80 HG22 THR 10 1HG2 THR 10 0.450 0.066 6.704 81 HG23 THR 10 2HG2 THR 10 0.925 1.576 5.947 82 H TRP 11 H TRP 11 -2.401 -0.282 6.936 83 HA TRP 11 HA TRP 11 -4.495 1.325 6.075 84 HB2 TRP 11 2HB TRP 11 -4.041 -0.482 4.661 85 HB3 TRP 11 1HB TRP 11 -4.020 -1.638 5.986 86 HD1 TRP 11 HD TRP 11 -6.842 0.744 4.688 87 HE1 TRP 11 1HE TRP 11 -8.977 -0.673 4.422 88 HE3 TRP 11 3HE TRP 11 -4.944 -3.799 5.999 89 HZ2 TRP 11 2HZ TRP 11 -9.732 -3.404 4.704 90 HZ3 TRP 11 3HZ TRP 11 -6.427 -5.768 5.961 91 HH2 TRP 11 HH TRP 11 -8.769 -5.560 5.325 92 H SER 12 H SER 12 -5.799 2.226 7.362 93 HA SER 12 HA SER 12 -7.669 0.642 8.835 94 HB2 SER 12 2HB SER 12 -5.889 1.226 10.495 95 HB3 SER 12 1HB SER 12 -6.142 2.930 10.126 96 HG SER 12 HG SER 12 -7.313 2.529 11.885 97 H GLY 13 H GLY 13 -9.093 1.253 7.282 98 HA2 GLY 13 2HA GLY 13 -10.701 3.331 7.534 99 HA3 GLY 13 1HA GLY 13 -9.373 4.051 6.623 100 H VAL 14 H VAL 14 -11.615 4.189 5.436 101 HA VAL 14 HA VAL 14 -11.982 1.865 3.723 102 HB VAL 14 HB VAL 14 -14.073 2.930 2.982 103 HG11 VAL 14 1HG1 VAL 14 -14.138 1.408 4.880 104 HG12 VAL 14 2HG1 VAL 14 -15.335 2.689 5.069 105 HG13 VAL 14 3HG1 VAL 14 -13.827 2.748 5.983 106 HG21 VAL 14 3HG2 VAL 14 -13.413 5.272 3.260 107 HG22 VAL 14 1HG2 VAL 14 -13.423 5.072 5.012 108 HG23 VAL 14 2HG2 VAL 14 -14.926 4.933 4.096 109 H CYS 15 H CYS 15 -12.624 2.520 1.415 110 HA CYS 15 HA CYS 15 -10.357 3.751 0.269 111 HB2 CYS 15 2HB CYS 15 -11.447 1.965 -0.895 112 HB3 CYS 15 1HB CYS 15 -12.961 2.861 -0.941 113 H GLY 16 H GLY 16 -10.061 5.843 0.503 114 HA2 GLY 16 2HA GLY 16 -12.146 7.581 -0.573 115 HA3 GLY 16 1HA GLY 16 -11.154 8.062 0.806 116 H ASN 17 H ASN 17 -9.018 8.550 0.495 117 HA ASN 17 HA ASN 17 -8.369 9.306 -2.221 118 HB2 ASN 17 2HB ASN 17 -7.217 10.052 0.428 119 HB3 ASN 17 1HB ASN 17 -6.277 10.300 -1.035 120 HD21 ASN 17 1HD2 ASN 17 -6.957 11.787 -2.513 121 HD22 ASN 17 2HD2 ASN 17 -8.087 13.029 -2.112 122 H ASN 18 H ASN 18 -7.293 8.022 -3.442 123 HA ASN 18 HA ASN 18 -5.982 5.645 -2.578 124 HB2 ASN 18 2HB ASN 18 -6.034 7.083 -5.217 125 HB3 ASN 18 1HB ASN 18 -5.022 5.667 -4.975 126 HD21 ASN 18 1HD2 ASN 18 -8.256 6.869 -5.362 127 HD22 ASN 18 2HD2 ASN 18 -8.996 5.325 -5.524 128 H ASN 19 H ASN 19 -4.815 8.791 -3.608 129 HA ASN 19 HA ASN 19 -2.089 8.015 -3.511 130 HB2 ASN 19 2HB ASN 19 -1.536 10.361 -3.841 131 HB3 ASN 19 1HB ASN 19 -2.831 9.890 -4.926 132 HD21 ASN 19 1HD2 ASN 19 -1.988 12.476 -3.907 133 HD22 ASN 19 2HD2 ASN 19 -3.369 13.184 -3.160 134 H ALA 20 H ALA 20 -4.262 9.503 -1.244 135 HA ALA 20 HA ALA 20 -2.353 10.263 0.694 136 HB1 ALA 20 1HB ALA 20 -4.700 11.056 0.659 137 HB2 ALA 20 2HB ALA 20 -4.183 10.461 2.238 138 HB3 ALA 20 3HB ALA 20 -5.209 9.461 1.207 139 H CYS 21 H CYS 21 -4.212 7.241 0.309 140 HA CYS 21 HA CYS 21 -2.906 6.194 2.601 141 HB2 CYS 21 2HB CYS 21 -3.979 4.002 1.932 142 HB3 CYS 21 1HB CYS 21 -5.068 5.323 2.313 143 H LYS 22 H LYS 22 -2.298 6.100 -0.818 144 HA LYS 22 HA LYS 22 -0.307 4.154 -0.958 145 HB2 LYS 22 2HB LYS 22 -1.244 5.437 -2.883 146 HB3 LYS 22 1HB LYS 22 -0.389 6.859 -2.313 147 HG2 LYS 22 2HG LYS 22 1.742 5.780 -2.739 148 HG3 LYS 22 1HG LYS 22 0.905 4.300 -3.216 149 HD2 LYS 22 2HD LYS 22 1.522 5.438 -5.225 150 HD3 LYS 22 1HD LYS 22 -0.214 5.611 -5.028 151 HE2 LYS 22 2HE LYS 22 0.722 7.706 -5.749 152 HE3 LYS 22 1HE LYS 22 0.146 7.878 -4.096 153 HZ1 LYS 22 3HZ LYS 22 2.983 7.498 -4.933 154 HZ2 LYS 22 1HZ LYS 22 2.476 7.670 -3.332 155 HZ3 LYS 22 2HZ LYS 22 2.276 8.923 -4.400 156 H ASN 23 H ASN 23 0.008 7.626 -0.396 157 HA ASN 23 HA ASN 23 2.701 7.684 0.242 158 HB2 ASN 23 2HB ASN 23 1.426 9.620 -0.476 159 HB3 ASN 23 1HB ASN 23 0.418 9.522 0.958 160 HD21 ASN 23 1HD2 ASN 23 1.138 10.390 2.831 161 HD22 ASN 23 2HD2 ASN 23 2.620 11.261 2.927 162 H GLN 24 H GLN 24 -0.182 7.208 2.194 163 HA GLN 24 HA GLN 24 1.002 7.390 4.738 164 HB2 GLN 24 2HB GLN 24 -1.473 7.364 4.231 165 HB3 GLN 24 1HB GLN 24 -1.325 5.633 3.977 166 HG2 GLN 24 2HG GLN 24 -0.513 5.410 6.304 167 HG3 GLN 24 1HG GLN 24 -0.840 7.128 6.541 168 HE21 GLN 24 1HE2 GLN 24 -2.143 4.011 6.237 169 HE22 GLN 24 2HE2 GLN 24 -3.798 4.391 6.570 170 H CYS 25 H CYS 25 0.588 4.639 2.491 171 HA CYS 25 HA CYS 25 1.504 2.665 4.294 172 HB2 CYS 25 2HB CYS 25 1.578 2.752 1.256 173 HB3 CYS 25 1HB CYS 25 1.998 1.325 2.203 174 H ILE 26 H ILE 26 3.041 4.560 1.799 175 HA ILE 26 HA ILE 26 5.654 3.629 2.015 176 HB ILE 26 HB ILE 26 4.644 6.356 1.141 177 HG12 ILE 26 2HG1 ILE 26 5.386 3.998 -0.578 178 HG13 ILE 26 1HG1 ILE 26 3.755 4.228 0.036 179 HG21 ILE 26 1HG2 ILE 26 7.071 6.380 1.588 180 HG22 ILE 26 2HG2 ILE 26 6.744 6.501 -0.141 181 HG23 ILE 26 3HG2 ILE 26 7.275 4.969 0.549 182 HD11 ILE 26 3HD1 ILE 26 5.236 6.198 -1.685 183 HD12 ILE 26 1HD1 ILE 26 3.571 6.287 -1.092 184 HD13 ILE 26 2HD1 ILE 26 4.022 5.023 -2.240 185 H ARG 27 H ARG 27 3.941 6.096 3.857 186 HA ARG 27 HA ARG 27 6.324 6.951 5.227 187 HB2 ARG 27 2HB ARG 27 3.433 7.646 5.662 188 HB3 ARG 27 1HB ARG 27 4.737 8.266 6.650 189 HG2 ARG 27 2HG ARG 27 4.329 8.760 3.706 190 HG3 ARG 27 1HG ARG 27 4.021 9.896 5.017 191 HD2 ARG 27 2HD ARG 27 6.093 10.595 4.283 192 HD3 ARG 27 1HD ARG 27 6.540 9.487 5.577 193 HE ARG 27 HE ARG 27 6.436 8.648 2.779 194 HH11 ARG 27 1HH1 ARG 27 8.233 8.794 5.840 195 HH12 ARG 27 2HH1 ARG 27 9.652 8.144 5.210 196 HH21 ARG 27 1HH2 ARG 27 8.413 7.733 1.908 197 HH22 ARG 27 2HH2 ARG 27 9.761 7.509 2.923 198 H LEU 28 H LEU 28 3.987 4.454 5.768 199 HA LEU 28 HA LEU 28 4.719 4.448 8.589 200 HB2 LEU 28 2HB LEU 28 2.337 3.342 7.152 201 HB3 LEU 28 1HB LEU 28 2.846 2.570 8.621 202 HG LEU 28 HG LEU 28 1.040 4.126 9.020 203 HD11 LEU 28 1HD1 LEU 28 2.620 3.754 10.808 204 HD12 LEU 28 2HD1 LEU 28 1.999 5.401 10.854 205 HD13 LEU 28 3HD1 LEU 28 3.620 5.092 10.237 206 HD21 LEU 28 3HD2 LEU 28 1.350 6.555 8.826 207 HD22 LEU 28 1HD2 LEU 28 1.428 5.747 7.262 208 HD23 LEU 28 2HD2 LEU 28 2.911 6.282 8.049 209 H GLU 29 H GLU 29 4.188 1.986 6.104 210 HA GLU 29 HA GLU 29 6.234 0.478 7.549 211 HB2 GLU 29 2HB GLU 29 5.305 -1.573 6.482 212 HB3 GLU 29 1HB GLU 29 4.217 -0.765 7.596 213 HG2 GLU 29 2HG GLU 29 3.051 0.220 5.660 214 HG3 GLU 29 1HG GLU 29 4.108 -0.711 4.593 215 H LYS 30 H LYS 30 5.817 2.319 5.015 216 HA LYS 30 HA LYS 30 7.045 2.934 3.311 217 HB2 LYS 30 2HB LYS 30 9.175 1.114 4.440 218 HB3 LYS 30 1HB LYS 30 9.436 2.380 3.245 219 HG2 LYS 30 2HG LYS 30 8.737 4.073 4.836 220 HG3 LYS 30 1HG LYS 30 8.379 2.830 6.028 221 HD2 LYS 30 2HD LYS 30 10.758 2.196 6.029 222 HD3 LYS 30 1HD LYS 30 11.084 3.507 4.888 223 HE2 LYS 30 2HE LYS 30 11.598 4.223 7.152 224 HE3 LYS 30 1HE LYS 30 10.227 5.124 6.518 225 HZ1 LYS 30 3HZ LYS 30 10.037 2.809 8.386 226 HZ2 LYS 30 1HZ LYS 30 8.735 3.707 7.820 227 HZ3 LYS 30 2HZ LYS 30 9.892 4.400 8.817 228 H ALA 31 H ALA 31 5.307 1.678 2.380 229 HA ALA 31 HA ALA 31 6.124 -0.622 0.819 230 HB1 ALA 31 1HB ALA 31 3.832 -0.501 1.709 231 HB2 ALA 31 2HB ALA 31 3.827 -0.533 -0.054 232 HB3 ALA 31 3HB ALA 31 3.564 0.988 0.798 233 H ARG 32 H ARG 32 5.171 -0.242 -1.641 234 HA ARG 32 HA ARG 32 6.740 2.058 -2.562 235 HB2 ARG 32 2HB ARG 32 7.400 -0.149 -3.400 236 HB3 ARG 32 1HB ARG 32 5.804 -0.374 -4.097 237 HG2 ARG 32 2HG ARG 32 7.386 0.219 -5.827 238 HG3 ARG 32 1HG ARG 32 6.245 1.541 -5.607 239 HD2 ARG 32 2HD ARG 32 8.972 1.470 -4.313 240 HD3 ARG 32 1HD ARG 32 8.671 2.203 -5.880 241 HE ARG 32 HE ARG 32 7.005 3.629 -4.609 242 HH11 ARG 32 1HH1 ARG 32 9.911 2.370 -3.036 243 HH12 ARG 32 2HH1 ARG 32 10.120 3.724 -2.027 244 HH21 ARG 32 1HH2 ARG 32 7.284 5.471 -3.216 245 HH22 ARG 32 2HH2 ARG 32 8.602 5.544 -2.140 246 H HIS 33 H HIS 33 3.578 0.661 -2.531 247 HA HIS 33 HA HIS 33 2.483 3.074 -3.625 248 HB2 HIS 33 2HB HIS 33 3.019 1.668 -5.607 249 HB3 HIS 33 1HB HIS 33 2.075 0.352 -4.976 250 HD1 HIS 33 1HD HIS 33 1.858 3.478 -6.957 251 HD2 HIS 33 2HD HIS 33 -0.758 0.766 -5.200 252 HE1 HIS 33 1HE HIS 33 -0.385 3.908 -7.999 253 H GLY 34 H GLY 34 -0.047 2.728 -3.531 254 HA2 GLY 34 2HA GLY 34 -1.107 0.756 -1.804 255 HA3 GLY 34 1HA GLY 34 -0.994 2.330 -1.016 256 H SER 35 H SER 35 -3.369 0.771 -2.153 257 HA SER 35 HA SER 35 -4.573 3.020 -3.470 258 HB2 SER 35 2HB SER 35 -3.150 1.989 -5.275 259 HB3 SER 35 1HB SER 35 -4.070 0.508 -5.087 260 HG SER 35 HG SER 35 -5.335 2.979 -5.704 261 H CYS 36 H CYS 36 -6.812 2.465 -4.131 262 HA CYS 36 HA CYS 36 -8.114 0.843 -2.225 263 HB2 CYS 36 2HB CYS 36 -9.059 2.285 -4.688 264 HB3 CYS 36 1HB CYS 36 -10.133 1.394 -3.626 265 H ASN 37 H ASN 37 -7.509 -1.199 -2.452 266 HA ASN 37 HA ASN 37 -7.786 -2.557 -5.005 267 HB2 ASN 37 2HB ASN 37 -5.853 -3.089 -3.512 268 HB3 ASN 37 1HB ASN 37 -6.984 -3.610 -2.274 269 HD21 ASN 37 1HD2 ASN 37 -7.212 -4.287 -5.755 270 HD22 ASN 37 2HD2 ASN 37 -7.018 -5.986 -5.597 271 H TYR 38 H TYR 38 -9.545 -3.910 -5.398 272 HA TYR 38 HA TYR 38 -11.684 -3.607 -3.522 273 HB2 TYR 38 2HB TYR 38 -12.243 -3.456 -5.916 274 HB3 TYR 38 1HB TYR 38 -11.712 -5.124 -6.146 275 HD1 TYR 38 1HD TYR 38 -14.182 -3.053 -4.283 276 HD2 TYR 38 2HD TYR 38 -13.226 -6.915 -5.784 277 HE1 TYR 38 1HE TYR 38 -16.402 -3.853 -3.635 278 HE2 TYR 38 2HE TYR 38 -15.450 -7.721 -5.154 279 HH TYR 38 HH TYR 38 -17.956 -5.599 -4.182 280 H VAL 39 H VAL 39 -11.198 -4.678 -1.796 281 HA VAL 39 HA VAL 39 -10.952 -7.554 -2.061 282 HB VAL 39 HB VAL 39 -10.480 -7.575 0.371 283 HG11 VAL 39 1HG1 VAL 39 -8.739 -5.640 -1.154 284 HG12 VAL 39 2HG1 VAL 39 -8.595 -7.396 -1.151 285 HG13 VAL 39 3HG1 VAL 39 -8.274 -6.484 0.322 286 HG21 VAL 39 3HG2 VAL 39 -10.117 -5.489 1.604 287 HG22 VAL 39 1HG2 VAL 39 -11.776 -5.611 1.017 288 HG23 VAL 39 2HG2 VAL 39 -10.623 -4.566 0.187 289 H PHE 40 H PHE 40 -12.435 -8.775 -0.624 290 HA PHE 40 HA PHE 40 -15.026 -7.863 -1.270 291 HB2 PHE 40 2HB PHE 40 -14.280 -10.229 -1.360 292 HB3 PHE 40 1HB PHE 40 -14.225 -10.245 0.396 293 HD1 PHE 40 1HD PHE 40 -16.516 -9.660 -2.462 294 HD2 PHE 40 2HD PHE 40 -16.096 -10.882 1.592 295 HE1 PHE 40 1HE PHE 40 -18.860 -10.371 -2.435 296 HE2 PHE 40 2HE PHE 40 -18.443 -11.592 1.613 297 HZ PHE 40 HZ PHE 40 -19.821 -11.334 -0.390 298 HA PRO 41 HA PRO 41 -16.811 -7.373 -1.008 299 HB2 PRO 41 2HB PRO 41 -19.039 -6.404 -0.100 300 HB3 PRO 41 1HB PRO 41 -18.490 -7.963 0.530 301 HG2 PRO 41 2HG PRO 41 -18.410 -5.270 1.819 302 HG3 PRO 41 1HG PRO 41 -18.718 -6.845 2.560 303 HD2 PRO 41 2HD PRO 41 -16.230 -5.449 2.426 304 HD3 PRO 41 1HD PRO 41 -16.492 -7.101 3.021 305 H ALA 42 H ALA 42 -14.998 -4.975 0.113 306 HA ALA 42 HA ALA 42 -16.085 -2.978 -1.617 307 HB1 ALA 42 1HB ALA 42 -16.332 -1.235 0.081 308 HB2 ALA 42 2HB ALA 42 -15.963 -2.411 1.343 309 HB3 ALA 42 3HB ALA 42 -17.431 -2.580 0.384 310 H HIS 43 H HIS 43 -14.660 -1.304 -2.004 311 HA HIS 43 HA HIS 43 -11.957 -1.996 -2.156 312 HB2 HIS 43 2HB HIS 43 -13.316 0.672 -2.483 313 HB3 HIS 43 1HB HIS 43 -11.605 0.421 -2.767 314 HD1 HIS 43 1HD HIS 43 -14.981 -0.172 -4.304 315 HD2 HIS 43 2HD HIS 43 -10.979 -1.006 -5.059 316 HE1 HIS 43 1HE HIS 43 -14.864 -0.912 -6.706 317 H LYS 44 H LYS 44 -10.240 -1.654 -0.958 318 HA LYS 44 HA LYS 44 -10.381 0.120 1.380 319 HB2 LYS 44 2HB LYS 44 -9.248 -2.684 1.299 320 HB3 LYS 44 1HB LYS 44 -9.112 -1.576 2.649 321 HG2 LYS 44 2HG LYS 44 -11.686 -2.698 1.576 322 HG3 LYS 44 1HG LYS 44 -10.826 -3.318 2.980 323 HD2 LYS 44 2HD LYS 44 -11.093 -1.098 4.049 324 HD3 LYS 44 1HD LYS 44 -12.041 -0.576 2.656 325 HE2 LYS 44 2HE LYS 44 -12.720 -2.866 4.497 326 HE3 LYS 44 1HE LYS 44 -13.499 -1.285 4.481 327 HZ1 LYS 44 3HZ LYS 44 -13.500 -3.225 2.230 328 HZ2 LYS 44 1HZ LYS 44 -14.266 -1.712 2.254 329 HZ3 LYS 44 2HZ LYS 44 -14.763 -2.951 3.293 330 H CYS 45 H CYS 45 -8.235 0.853 2.009 331 HA CYS 45 HA CYS 45 -6.470 0.991 -0.241 332 HB2 CYS 45 2HB CYS 45 -6.469 2.305 2.444 333 HB3 CYS 45 1HB CYS 45 -5.059 2.360 1.388 334 H ILE 46 H ILE 46 -5.567 -0.824 -0.583 335 HA ILE 46 HA ILE 46 -4.232 -2.264 1.565 336 HB ILE 46 HB ILE 46 -4.818 -2.983 -1.337 337 HG12 ILE 46 2HG1 ILE 46 -6.853 -2.910 0.001 338 HG13 ILE 46 1HG1 ILE 46 -6.461 -4.570 -0.426 339 HG21 ILE 46 1HG2 ILE 46 -2.823 -4.129 -0.610 340 HG22 ILE 46 2HG2 ILE 46 -4.172 -5.268 -0.756 341 HG23 ILE 46 3HG2 ILE 46 -3.660 -4.704 0.830 342 HD11 ILE 46 3HD1 ILE 46 -6.001 -3.263 2.254 343 HD12 ILE 46 1HD1 ILE 46 -5.568 -4.922 1.833 344 HD13 ILE 46 2HD1 ILE 46 -7.259 -4.429 1.851 345 H CYS 47 H CYS 47 -1.915 -2.605 1.434 346 HA CYS 47 HA CYS 47 -0.682 -0.431 -0.044 347 HB2 CYS 47 2HB CYS 47 0.469 -2.239 2.098 348 HB3 CYS 47 1HB CYS 47 1.298 -0.868 1.368 349 H TYR 48 H TYR 48 1.119 -0.776 -1.398 350 HA TYR 48 HA TYR 48 1.226 -3.504 -2.472 351 HB2 TYR 48 2HB TYR 48 1.158 -0.862 -3.865 352 HB3 TYR 48 1HB TYR 48 1.760 -2.301 -4.687 353 HD1 TYR 48 2HD TYR 48 -1.233 -0.868 -2.962 354 HD2 TYR 48 1HD TYR 48 0.200 -3.701 -5.793 355 HE1 TYR 48 2HE TYR 48 -3.534 -1.341 -3.647 356 HE2 TYR 48 1HE TYR 48 -2.094 -4.175 -6.484 357 HH TYR 48 HH TYR 48 -4.328 -3.996 -5.635 358 H PHE 49 H PHE 49 3.129 -4.371 -2.629 359 HA PHE 49 HA PHE 49 5.493 -2.707 -2.236 360 HB2 PHE 49 2HB PHE 49 4.908 -5.567 -1.445 361 HB3 PHE 49 1HB PHE 49 6.546 -4.925 -1.476 362 HD1 PHE 49 2HD PHE 49 3.216 -4.524 0.095 363 HD2 PHE 49 1HD PHE 49 7.360 -3.588 0.274 364 HE1 PHE 49 2HE PHE 49 2.914 -3.600 2.356 365 HE2 PHE 49 1HE PHE 49 7.062 -2.668 2.530 366 HZ PHE 49 HZ PHE 49 4.822 -2.679 3.573 367 HA PRO 50 HA PRO 50 6.678 -3.838 -6.271 368 HB2 PRO 50 2HB PRO 50 9.347 -3.492 -6.199 369 HB3 PRO 50 1HB PRO 50 8.216 -2.140 -6.075 370 HG2 PRO 50 2HG PRO 50 9.770 -3.522 -3.949 371 HG3 PRO 50 1HG PRO 50 9.367 -1.801 -4.101 372 HD2 PRO 50 2HD PRO 50 8.065 -3.634 -2.466 373 HD3 PRO 50 1HD PRO 50 7.392 -2.086 -2.992 374 H CYS 51 H CYS 51 6.897 -5.631 -7.357 375 HA CYS 51 HA CYS 51 8.668 -7.728 -6.388 376 HB2 CYS 51 2HB CYS 51 5.905 -8.103 -7.589 377 HB3 CYS 51 1HB CYS 51 7.010 -9.397 -7.146 Start of MODEL 4 1 H1 GLN 1 1HT GLN 1 9.395 -5.293 -12.728 2 H2 GLN 1 2HT GLN 1 9.205 -6.805 -12.083 3 H3 GLN 1 3HT GLN 1 10.656 -5.963 -11.808 4 HA GLN 1 HA GLN 1 9.227 -5.914 -9.856 5 HB2 GLN 1 2HB GLN 1 9.212 -3.248 -11.302 6 HB3 GLN 1 1HB GLN 1 8.969 -3.488 -9.585 7 HG2 GLN 1 2HG GLN 1 11.256 -4.276 -9.359 8 HG3 GLN 1 1HG GLN 1 11.496 -4.093 -11.095 9 HE21 GLN 1 1HE2 GLN 1 11.651 -2.032 -11.954 10 HE22 GLN 1 2HE2 GLN 1 11.997 -0.646 -11.000 11 H LYS 2 H LYS 2 7.183 -6.589 -9.459 12 HA LYS 2 HA LYS 2 5.078 -5.065 -10.823 13 HB2 LYS 2 2HB LYS 2 3.551 -6.942 -10.674 14 HB3 LYS 2 1HB LYS 2 5.003 -7.483 -11.495 15 HG2 LYS 2 2HG LYS 2 5.751 -8.636 -9.535 16 HG3 LYS 2 1HG LYS 2 4.437 -7.947 -8.580 17 HD2 LYS 2 2HD LYS 2 2.812 -9.106 -9.967 18 HD3 LYS 2 1HD LYS 2 4.111 -9.789 -10.939 19 HE2 LYS 2 2HE LYS 2 3.689 -10.260 -7.987 20 HE3 LYS 2 1HE LYS 2 3.252 -11.387 -9.268 21 HZ1 LYS 2 3HZ LYS 2 6.006 -10.476 -8.594 22 HZ2 LYS 2 1HZ LYS 2 5.594 -11.514 -9.876 23 HZ3 LYS 2 2HZ LYS 2 5.326 -11.998 -8.297 24 H LEU 3 H LEU 3 3.103 -4.856 -9.420 25 HA LEU 3 HA LEU 3 4.101 -4.207 -6.787 26 HB2 LEU 3 2HB LEU 3 1.534 -3.482 -8.155 27 HB3 LEU 3 1HB LEU 3 2.038 -2.907 -6.592 28 HG LEU 3 HG LEU 3 3.463 -2.302 -9.177 29 HD11 LEU 3 1HD1 LEU 3 2.626 -0.040 -8.846 30 HD12 LEU 3 2HD1 LEU 3 1.727 -0.575 -7.426 31 HD13 LEU 3 3HD1 LEU 3 1.305 -1.194 -9.024 32 HD21 LEU 3 3HD2 LEU 3 5.008 -2.371 -7.296 33 HD22 LEU 3 1HD2 LEU 3 3.940 -1.324 -6.358 34 HD23 LEU 3 2HD2 LEU 3 4.735 -0.703 -7.801 35 H CYS 4 H CYS 4 3.916 -5.684 -5.365 36 HA CYS 4 HA CYS 4 1.752 -7.614 -5.482 37 HB2 CYS 4 2HB CYS 4 2.995 -8.659 -3.524 38 HB3 CYS 4 1HB CYS 4 3.875 -8.620 -5.044 39 H GLN 5 H GLN 5 0.026 -7.519 -4.211 40 HA GLN 5 HA GLN 5 -0.234 -5.123 -2.619 41 HB2 GLN 5 2HB GLN 5 -2.656 -5.657 -2.570 42 HB3 GLN 5 1HB GLN 5 -2.008 -5.457 -4.182 43 HG2 GLN 5 2HG GLN 5 -1.972 -7.869 -4.486 44 HG3 GLN 5 1HG GLN 5 -2.578 -8.088 -2.845 45 HE21 GLN 5 1HE2 GLN 5 -4.422 -5.812 -3.052 46 HE22 GLN 5 2HE2 GLN 5 -5.712 -6.352 -4.062 47 H ARG 6 H ARG 6 -0.474 -5.014 -0.528 48 HA ARG 6 HA ARG 6 -0.423 -7.513 1.002 49 HB2 ARG 6 2HB ARG 6 1.783 -6.386 0.915 50 HB3 ARG 6 1HB ARG 6 1.048 -4.951 1.613 51 HG2 ARG 6 2HG ARG 6 0.392 -6.362 3.583 52 HG3 ARG 6 1HG ARG 6 1.389 -7.645 2.894 53 HD2 ARG 6 2HD ARG 6 3.309 -6.060 2.909 54 HD3 ARG 6 1HD ARG 6 2.283 -4.911 3.766 55 HE ARG 6 HE ARG 6 2.583 -7.546 4.916 56 HH11 ARG 6 1HH1 ARG 6 3.337 -4.074 5.127 57 HH12 ARG 6 2HH1 ARG 6 4.207 -4.232 6.584 58 HH21 ARG 6 1HH2 ARG 6 3.755 -7.711 6.960 59 HH22 ARG 6 2HH2 ARG 6 4.428 -6.321 7.658 60 HA PRO 7 HA PRO 7 -3.839 -5.356 3.119 61 HB2 PRO 7 2HB PRO 7 -3.921 -7.885 4.631 62 HB3 PRO 7 1HB PRO 7 -5.193 -7.155 3.651 63 HG2 PRO 7 2HG PRO 7 -3.928 -9.406 2.901 64 HG3 PRO 7 1HG PRO 7 -4.507 -8.207 1.732 65 HD2 PRO 7 2HD PRO 7 -1.735 -8.664 2.759 66 HD3 PRO 7 1HD PRO 7 -2.293 -8.299 1.109 67 H SER 8 H SER 8 -3.345 -4.104 4.913 68 HA SER 8 HA SER 8 -1.423 -5.140 6.801 69 HB2 SER 8 2HB SER 8 -0.124 -4.136 4.968 70 HB3 SER 8 1HB SER 8 -0.994 -2.625 5.186 71 HG SER 8 HG SER 8 0.843 -2.446 6.141 72 H GLY 9 H GLY 9 -1.182 -3.704 8.654 73 HA2 GLY 9 2HA GLY 9 -3.756 -2.572 9.394 74 HA3 GLY 9 1HA GLY 9 -2.437 -2.973 10.479 75 H THR 10 H THR 10 -1.563 -1.180 7.678 76 HA THR 10 HA THR 10 -0.987 1.168 9.240 77 HB THR 10 HB THR 10 -0.281 1.913 6.848 78 HG1 THR 10 1HG THR 10 0.129 -0.343 5.703 79 HG21 THR 10 3HG2 THR 10 1.791 0.570 7.010 80 HG22 THR 10 1HG2 THR 10 0.988 -0.475 8.181 81 HG23 THR 10 2HG2 THR 10 1.308 1.214 8.583 82 H TRP 11 H TRP 11 -2.632 0.495 6.264 83 HA TRP 11 HA TRP 11 -4.437 2.617 6.165 84 HB2 TRP 11 2HB TRP 11 -4.434 1.490 4.155 85 HB3 TRP 11 1HB TRP 11 -4.228 -0.080 4.918 86 HD1 TRP 11 HD TRP 11 -7.102 2.487 4.225 87 HE1 TRP 11 1HE TRP 11 -9.316 1.122 4.178 88 HE3 TRP 11 3HE TRP 11 -5.256 -2.137 5.342 89 HZ2 TRP 11 2HZ TRP 11 -10.114 -1.561 4.541 90 HZ3 TRP 11 3HZ TRP 11 -6.793 -4.047 5.451 91 HH2 TRP 11 HH TRP 11 -9.174 -3.759 5.055 92 H SER 12 H SER 12 -6.548 2.896 6.928 93 HA SER 12 HA SER 12 -7.714 0.843 8.567 94 HB2 SER 12 2HB SER 12 -6.313 2.278 10.087 95 HB3 SER 12 1HB SER 12 -7.259 3.669 9.571 96 HG SER 12 HG SER 12 -7.814 1.782 11.401 97 H GLY 13 H GLY 13 -9.715 0.677 7.720 98 HA2 GLY 13 2HA GLY 13 -11.888 1.756 7.798 99 HA3 GLY 13 1HA GLY 13 -11.125 3.193 7.137 100 H VAL 14 H VAL 14 -12.001 3.493 5.249 101 HA VAL 14 HA VAL 14 -12.211 1.252 3.386 102 HB VAL 14 HB VAL 14 -14.416 1.890 4.409 103 HG11 VAL 14 1HG1 VAL 14 -15.524 3.961 3.705 104 HG12 VAL 14 2HG1 VAL 14 -13.975 4.523 3.070 105 HG13 VAL 14 3HG1 VAL 14 -14.159 4.182 4.790 106 HG21 VAL 14 3HG2 VAL 14 -14.267 2.396 1.434 107 HG22 VAL 14 1HG2 VAL 14 -15.726 1.989 2.332 108 HG23 VAL 14 2HG2 VAL 14 -14.413 0.819 2.209 109 H CYS 15 H CYS 15 -12.477 2.245 1.030 110 HA CYS 15 HA CYS 15 -10.206 3.767 0.501 111 HB2 CYS 15 2HB CYS 15 -11.255 2.266 -1.148 112 HB3 CYS 15 1HB CYS 15 -12.635 3.354 -1.251 113 H GLY 16 H GLY 16 -9.974 5.751 1.237 114 HA2 GLY 16 2HA GLY 16 -12.105 7.694 0.685 115 HA3 GLY 16 1HA GLY 16 -10.936 7.848 1.999 116 H ASN 17 H ASN 17 -8.818 8.368 1.544 117 HA ASN 17 HA ASN 17 -8.448 9.753 -0.987 118 HB2 ASN 17 2HB ASN 17 -6.944 9.863 1.623 119 HB3 ASN 17 1HB ASN 17 -6.373 10.668 0.170 120 HD21 ASN 17 1HD2 ASN 17 -7.072 11.823 2.698 121 HD22 ASN 17 2HD2 ASN 17 -8.352 12.937 2.387 122 H ASN 18 H ASN 18 -7.702 8.560 -2.505 123 HA ASN 18 HA ASN 18 -6.422 6.067 -2.340 124 HB2 ASN 18 2HB ASN 18 -6.393 8.057 -4.618 125 HB3 ASN 18 1HB ASN 18 -5.971 6.358 -4.743 126 HD21 ASN 18 1HD2 ASN 18 -7.580 4.868 -4.883 127 HD22 ASN 18 2HD2 ASN 18 -9.246 5.261 -4.996 128 H ASN 19 H ASN 19 -5.081 9.194 -3.242 129 HA ASN 19 HA ASN 19 -2.437 8.169 -3.512 130 HB2 ASN 19 2HB ASN 19 -3.419 11.029 -3.433 131 HB3 ASN 19 1HB ASN 19 -1.772 10.546 -3.814 132 HD21 ASN 19 1HD2 ASN 19 -3.837 11.926 -5.401 133 HD22 ASN 19 2HD2 ASN 19 -3.988 11.012 -6.839 134 H ALA 20 H ALA 20 -4.246 9.672 -1.013 135 HA ALA 20 HA ALA 20 -2.003 10.301 0.616 136 HB1 ALA 20 1HB ALA 20 -4.848 9.950 1.489 137 HB2 ALA 20 2HB ALA 20 -4.173 11.438 0.829 138 HB3 ALA 20 3HB ALA 20 -3.566 10.793 2.357 139 H CYS 21 H CYS 21 -4.279 7.526 0.518 140 HA CYS 21 HA CYS 21 -3.005 6.352 2.761 141 HB2 CYS 21 2HB CYS 21 -4.290 4.314 2.260 142 HB3 CYS 21 1HB CYS 21 -5.320 5.736 2.210 143 H LYS 22 H LYS 22 -2.543 6.161 -0.695 144 HA LYS 22 HA LYS 22 -0.593 4.212 -0.912 145 HB2 LYS 22 2HB LYS 22 -1.524 5.442 -2.823 146 HB3 LYS 22 1HB LYS 22 -0.753 6.914 -2.260 147 HG2 LYS 22 2HG LYS 22 1.431 6.017 -2.744 148 HG3 LYS 22 1HG LYS 22 0.738 4.446 -3.145 149 HD2 LYS 22 2HD LYS 22 1.252 5.630 -5.186 150 HD3 LYS 22 1HD LYS 22 -0.495 5.512 -5.012 151 HE2 LYS 22 2HE LYS 22 0.041 7.721 -5.775 152 HE3 LYS 22 1HE LYS 22 -0.495 7.843 -4.108 153 HZ1 LYS 22 3HZ LYS 22 1.866 7.978 -3.431 154 HZ2 LYS 22 1HZ LYS 22 1.437 9.204 -4.499 155 HZ3 LYS 22 2HZ LYS 22 2.322 7.887 -5.042 156 H ASN 23 H ASN 23 -0.131 7.704 -0.335 157 HA ASN 23 HA ASN 23 2.592 7.756 0.133 158 HB2 ASN 23 2HB ASN 23 1.142 9.671 -0.380 159 HB3 ASN 23 1HB ASN 23 0.343 9.479 1.171 160 HD21 ASN 23 1HD2 ASN 23 0.852 11.503 1.829 161 HD22 ASN 23 2HD2 ASN 23 2.470 11.943 2.235 162 H GLN 24 H GLN 24 -0.155 7.228 2.246 163 HA GLN 24 HA GLN 24 1.172 7.301 4.692 164 HB2 GLN 24 2HB GLN 24 -1.310 7.395 4.314 165 HB3 GLN 24 1HB GLN 24 -1.262 5.666 4.009 166 HG2 GLN 24 2HG GLN 24 -0.318 5.348 6.266 167 HG3 GLN 24 1HG GLN 24 -0.552 7.071 6.560 168 HE21 GLN 24 1HE2 GLN 24 -2.048 4.022 6.163 169 HE22 GLN 24 2HE2 GLN 24 -3.612 4.494 6.733 170 H CYS 25 H CYS 25 0.506 4.578 2.447 171 HA CYS 25 HA CYS 25 1.516 2.561 4.163 172 HB2 CYS 25 2HB CYS 25 1.345 2.676 1.130 173 HB3 CYS 25 1HB CYS 25 1.822 1.227 2.016 174 H ILE 26 H ILE 26 2.926 4.457 1.591 175 HA ILE 26 HA ILE 26 5.497 3.367 1.503 176 HB ILE 26 HB ILE 26 4.523 6.146 0.779 177 HG12 ILE 26 2HG1 ILE 26 5.015 3.806 -1.047 178 HG13 ILE 26 1HG1 ILE 26 3.456 4.085 -0.281 179 HG21 ILE 26 1HG2 ILE 26 6.489 6.256 -0.696 180 HG22 ILE 26 2HG2 ILE 26 7.041 4.699 -0.080 181 HG23 ILE 26 3HG2 ILE 26 6.974 6.096 0.993 182 HD11 ILE 26 3HD1 ILE 26 3.541 4.932 -2.546 183 HD12 ILE 26 1HD1 ILE 26 4.861 6.030 -2.092 184 HD13 ILE 26 2HD1 ILE 26 3.254 6.177 -1.336 185 H ARG 27 H ARG 27 4.138 5.887 3.546 186 HA ARG 27 HA ARG 27 6.772 6.245 4.711 187 HB2 ARG 27 2HB ARG 27 4.273 7.841 5.003 188 HB3 ARG 27 1HB ARG 27 5.702 8.142 5.988 189 HG2 ARG 27 2HG ARG 27 5.542 8.316 2.969 190 HG3 ARG 27 1HG ARG 27 5.548 9.683 4.076 191 HD2 ARG 27 2HD ARG 27 7.764 9.490 3.187 192 HD3 ARG 27 1HD ARG 27 7.832 8.921 4.849 193 HE ARG 27 HE ARG 27 7.421 6.714 3.163 194 HH11 ARG 27 1HH1 ARG 27 10.007 9.008 3.928 195 HH12 ARG 27 2HH1 ARG 27 11.257 7.978 3.453 196 HH21 ARG 27 1HH2 ARG 27 9.137 5.278 2.529 197 HH22 ARG 27 2HH2 ARG 27 10.748 5.794 2.608 198 H LEU 28 H LEU 28 4.155 4.282 5.397 199 HA LEU 28 HA LEU 28 4.883 4.341 8.242 200 HB2 LEU 28 2HB LEU 28 2.507 2.955 6.965 201 HB3 LEU 28 1HB LEU 28 2.904 2.898 8.661 202 HG LEU 28 HG LEU 28 1.895 5.242 7.072 203 HD11 LEU 28 1HD1 LEU 28 0.097 5.212 8.701 204 HD12 LEU 28 2HD1 LEU 28 0.811 3.786 9.456 205 HD13 LEU 28 3HD1 LEU 28 0.215 3.705 7.797 206 HD21 LEU 28 3HD2 LEU 28 3.630 6.109 8.527 207 HD22 LEU 28 1HD2 LEU 28 2.944 5.233 9.898 208 HD23 LEU 28 2HD2 LEU 28 2.042 6.552 9.154 209 H GLU 29 H GLU 29 4.105 1.868 5.811 210 HA GLU 29 HA GLU 29 5.943 0.128 7.254 211 HB2 GLU 29 2HB GLU 29 4.929 -1.720 6.025 212 HB3 GLU 29 1HB GLU 29 3.733 -0.788 6.908 213 HG2 GLU 29 2HG GLU 29 3.198 0.387 4.781 214 HG3 GLU 29 1HG GLU 29 4.256 -0.757 3.952 215 H LYS 30 H LYS 30 5.854 2.185 4.762 216 HA LYS 30 HA LYS 30 7.362 2.824 3.254 217 HB2 LYS 30 2HB LYS 30 9.089 0.712 4.536 218 HB3 LYS 30 1HB LYS 30 9.671 1.811 3.293 219 HG2 LYS 30 2HG LYS 30 9.167 3.723 4.721 220 HG3 LYS 30 1HG LYS 30 8.543 2.638 5.959 221 HD2 LYS 30 2HD LYS 30 11.385 2.619 4.936 222 HD3 LYS 30 1HD LYS 30 10.848 3.456 6.392 223 HE2 LYS 30 2HE LYS 30 10.122 1.318 7.340 224 HE3 LYS 30 1HE LYS 30 10.693 0.477 5.899 225 HZ1 LYS 30 3HZ LYS 30 12.360 2.052 7.775 226 HZ2 LYS 30 1HZ LYS 30 12.937 1.248 6.412 227 HZ3 LYS 30 2HZ LYS 30 12.291 0.384 7.713 228 H ALA 31 H ALA 31 5.429 1.531 2.352 229 HA ALA 31 HA ALA 31 6.128 -0.634 0.624 230 HB1 ALA 31 1HB ALA 31 3.853 -0.355 -0.243 231 HB2 ALA 31 2HB ALA 31 3.691 1.147 0.664 232 HB3 ALA 31 3HB ALA 31 3.862 -0.386 1.521 233 H ARG 32 H ARG 32 5.340 -0.227 -1.774 234 HA ARG 32 HA ARG 32 7.006 1.953 -2.797 235 HB2 ARG 32 2HB ARG 32 7.548 -0.266 -3.601 236 HB3 ARG 32 1HB ARG 32 5.886 -0.544 -4.088 237 HG2 ARG 32 2HG ARG 32 7.222 -0.121 -6.033 238 HG3 ARG 32 1HG ARG 32 6.135 1.241 -5.786 239 HD2 ARG 32 2HD ARG 32 7.976 2.514 -4.773 240 HD3 ARG 32 1HD ARG 32 9.053 1.136 -5.019 241 HE ARG 32 HE ARG 32 7.752 2.042 -7.406 242 HH11 ARG 32 1HH1 ARG 32 10.630 2.505 -5.372 243 HH12 ARG 32 2HH1 ARG 32 11.545 3.216 -6.622 244 HH21 ARG 32 1HH2 ARG 32 9.039 2.977 -9.082 245 HH22 ARG 32 2HH2 ARG 32 10.632 3.498 -8.766 246 H HIS 33 H HIS 33 3.756 0.666 -2.752 247 HA HIS 33 HA HIS 33 2.705 3.102 -3.849 248 HB2 HIS 33 2HB HIS 33 3.228 1.803 -5.880 249 HB3 HIS 33 1HB HIS 33 2.415 0.396 -5.245 250 HD1 HIS 33 1HD HIS 33 1.676 3.818 -6.753 251 HD2 HIS 33 2HD HIS 33 -0.264 0.266 -5.778 252 HE1 HIS 33 1HE HIS 33 -0.627 3.986 -7.746 253 H GLY 34 H GLY 34 0.151 2.735 -3.837 254 HA2 GLY 34 2HA GLY 34 -0.911 0.736 -2.161 255 HA3 GLY 34 1HA GLY 34 -0.780 2.286 -1.338 256 H SER 35 H SER 35 -3.144 0.769 -2.526 257 HA SER 35 HA SER 35 -4.477 3.071 -3.399 258 HB2 SER 35 2HB SER 35 -4.996 2.193 -5.775 259 HB3 SER 35 1HB SER 35 -3.442 2.978 -5.504 260 HG SER 35 HG SER 35 -2.474 1.235 -5.871 261 H CYS 36 H CYS 36 -6.655 2.530 -4.368 262 HA CYS 36 HA CYS 36 -7.830 0.662 -2.558 263 HB2 CYS 36 2HB CYS 36 -9.097 2.469 -4.614 264 HB3 CYS 36 1HB CYS 36 -9.955 1.534 -3.396 265 H ASN 37 H ASN 37 -8.091 -1.299 -2.979 266 HA ASN 37 HA ASN 37 -8.619 -2.215 -5.709 267 HB2 ASN 37 2HB ASN 37 -6.301 -2.802 -5.078 268 HB3 ASN 37 1HB ASN 37 -6.874 -3.511 -3.579 269 HD21 ASN 37 1HD2 ASN 37 -6.594 -3.932 -7.035 270 HD22 ASN 37 2HD2 ASN 37 -6.981 -5.611 -7.038 271 H TYR 38 H TYR 38 -10.232 -3.801 -5.787 272 HA TYR 38 HA TYR 38 -11.997 -3.711 -3.542 273 HB2 TYR 38 2HB TYR 38 -12.896 -3.697 -5.840 274 HB3 TYR 38 1HB TYR 38 -12.290 -5.335 -6.076 275 HD1 TYR 38 1HD TYR 38 -14.824 -3.272 -4.408 276 HD2 TYR 38 2HD TYR 38 -13.417 -7.240 -5.012 277 HE1 TYR 38 1HE TYR 38 -16.913 -4.156 -3.475 278 HE2 TYR 38 2HE TYR 38 -15.500 -8.130 -4.109 279 HH TYR 38 HH TYR 38 -18.234 -6.219 -3.589 280 H VAL 39 H VAL 39 -11.971 -4.920 -1.902 281 HA VAL 39 HA VAL 39 -11.282 -7.723 -2.122 282 HB VAL 39 HB VAL 39 -10.239 -7.588 0.140 283 HG11 VAL 39 1HG1 VAL 39 -8.895 -5.794 -1.880 284 HG12 VAL 39 2HG1 VAL 39 -8.741 -7.548 -1.766 285 HG13 VAL 39 3HG1 VAL 39 -8.106 -6.522 -0.482 286 HG21 VAL 39 3HG2 VAL 39 -11.332 -5.579 0.967 287 HG22 VAL 39 1HG2 VAL 39 -10.455 -4.598 -0.208 288 HG23 VAL 39 2HG2 VAL 39 -9.580 -5.415 1.089 289 H PHE 40 H PHE 40 -12.125 -8.599 0.179 290 HA PHE 40 HA PHE 40 -14.850 -7.830 0.346 291 HB2 PHE 40 2HB PHE 40 -14.089 -10.156 0.830 292 HB3 PHE 40 1HB PHE 40 -13.240 -9.562 2.252 293 HD1 PHE 40 2HD PHE 40 -16.528 -10.222 0.772 294 HD2 PHE 40 1HD PHE 40 -14.430 -9.082 4.297 295 HE1 PHE 40 2HE PHE 40 -18.565 -10.561 2.090 296 HE2 PHE 40 1HE PHE 40 -16.473 -9.420 5.623 297 HZ PHE 40 HZ PHE 40 -18.546 -10.160 4.519 298 HA PRO 41 HA PRO 41 -16.389 -7.146 1.152 299 HB2 PRO 41 2HB PRO 41 -18.090 -5.565 2.430 300 HB3 PRO 41 1HB PRO 41 -17.400 -6.990 3.214 301 HG2 PRO 41 2HG PRO 41 -16.845 -4.133 3.713 302 HG3 PRO 41 1HG PRO 41 -16.596 -5.526 4.774 303 HD2 PRO 41 2HD PRO 41 -14.677 -4.175 3.065 304 HD3 PRO 41 1HD PRO 41 -14.395 -5.467 4.252 305 H ALA 42 H ALA 42 -14.492 -4.514 0.685 306 HA ALA 42 HA ALA 42 -16.026 -3.399 -1.434 307 HB1 ALA 42 1HB ALA 42 -16.218 -1.114 -0.525 308 HB2 ALA 42 2HB ALA 42 -15.593 -1.678 1.024 309 HB3 ALA 42 3HB ALA 42 -17.152 -2.261 0.438 310 H HIS 43 H HIS 43 -14.752 -1.152 -2.029 311 HA HIS 43 HA HIS 43 -12.078 -1.948 -2.535 312 HB2 HIS 43 2HB HIS 43 -13.451 0.721 -2.891 313 HB3 HIS 43 1HB HIS 43 -11.768 0.446 -3.296 314 HD1 HIS 43 1HD HIS 43 -15.219 -0.191 -4.533 315 HD2 HIS 43 2HD HIS 43 -11.310 -1.152 -5.523 316 HE1 HIS 43 1HE HIS 43 -15.293 -1.076 -6.896 317 H LYS 44 H LYS 44 -10.501 -1.947 -1.230 318 HA LYS 44 HA LYS 44 -10.446 0.054 0.900 319 HB2 LYS 44 2HB LYS 44 -9.468 -2.801 0.996 320 HB3 LYS 44 1HB LYS 44 -9.230 -1.610 2.261 321 HG2 LYS 44 2HG LYS 44 -11.840 -2.832 1.366 322 HG3 LYS 44 1HG LYS 44 -11.017 -3.043 2.912 323 HD2 LYS 44 2HD LYS 44 -11.295 -0.554 3.258 324 HD3 LYS 44 1HD LYS 44 -12.344 -0.562 1.845 325 HE2 LYS 44 2HE LYS 44 -13.746 -0.691 3.759 326 HE3 LYS 44 1HE LYS 44 -13.747 -2.284 3.007 327 HZ1 LYS 44 3HZ LYS 44 -13.527 -2.426 5.407 328 HZ2 LYS 44 1HZ LYS 44 -12.149 -1.482 5.387 329 HZ3 LYS 44 2HZ LYS 44 -12.141 -3.023 4.693 330 H CYS 45 H CYS 45 -8.150 0.448 1.632 331 HA CYS 45 HA CYS 45 -6.608 0.689 -0.808 332 HB2 CYS 45 2HB CYS 45 -7.033 2.707 0.651 333 HB3 CYS 45 1HB CYS 45 -6.033 1.939 1.880 334 H ILE 46 H ILE 46 -5.226 -0.772 -1.191 335 HA ILE 46 HA ILE 46 -4.171 -2.375 1.021 336 HB ILE 46 HB ILE 46 -4.284 -3.058 -1.946 337 HG12 ILE 46 2HG1 ILE 46 -6.573 -2.904 -1.097 338 HG13 ILE 46 1HG1 ILE 46 -6.127 -4.577 -1.422 339 HG21 ILE 46 1HG2 ILE 46 -2.566 -4.290 -0.810 340 HG22 ILE 46 2HG2 ILE 46 -3.937 -5.381 -1.114 341 HG23 ILE 46 3HG2 ILE 46 -3.680 -4.706 0.486 342 HD11 ILE 46 3HD1 ILE 46 -5.796 -4.955 0.974 343 HD12 ILE 46 1HD1 ILE 46 -7.429 -4.384 0.630 344 HD13 ILE 46 2HD1 ILE 46 -6.231 -3.278 1.301 345 H CYS 47 H CYS 47 -1.869 -2.604 1.123 346 HA CYS 47 HA CYS 47 -0.524 -0.402 -0.237 347 HB2 CYS 47 2HB CYS 47 0.483 -2.270 1.934 348 HB3 CYS 47 1HB CYS 47 1.300 -0.824 1.352 349 H TYR 48 H TYR 48 1.301 -0.721 -1.541 350 HA TYR 48 HA TYR 48 1.517 -3.464 -2.559 351 HB2 TYR 48 2HB TYR 48 1.427 -0.862 -4.040 352 HB3 TYR 48 1HB TYR 48 2.080 -2.325 -4.764 353 HD1 TYR 48 2HD TYR 48 -1.008 -0.742 -3.412 354 HD2 TYR 48 1HD TYR 48 0.590 -3.969 -5.681 355 HE1 TYR 48 2HE TYR 48 -3.255 -1.311 -4.186 356 HE2 TYR 48 1HE TYR 48 -1.637 -4.536 -6.469 357 HH TYR 48 HH TYR 48 -3.973 -4.225 -5.821 358 H PHE 49 H PHE 49 3.478 -4.249 -2.865 359 HA PHE 49 HA PHE 49 5.795 -2.516 -2.401 360 HB2 PHE 49 2HB PHE 49 5.248 -5.384 -1.610 361 HB3 PHE 49 1HB PHE 49 6.873 -4.725 -1.624 362 HD1 PHE 49 1HD PHE 49 3.551 -4.507 -0.017 363 HD2 PHE 49 2HD PHE 49 7.624 -3.322 0.092 364 HE1 PHE 49 1HE PHE 49 3.250 -3.650 2.269 365 HE2 PHE 49 2HE PHE 49 7.327 -2.469 2.378 366 HZ PHE 49 HZ PHE 49 5.120 -2.641 3.462 367 HA PRO 50 HA PRO 50 7.122 -4.153 -6.329 368 HB2 PRO 50 2HB PRO 50 9.821 -3.970 -6.178 369 HB3 PRO 50 1HB PRO 50 8.777 -2.552 -6.299 370 HG2 PRO 50 2HG PRO 50 10.263 -3.596 -3.969 371 HG3 PRO 50 1HG PRO 50 9.741 -1.943 -4.321 372 HD2 PRO 50 2HD PRO 50 8.475 -3.816 -2.572 373 HD3 PRO 50 1HD PRO 50 7.881 -2.221 -3.051 374 H CYS 51 H CYS 51 6.712 -6.244 -6.634 375 HA CYS 51 HA CYS 51 8.646 -8.207 -5.602 376 HB2 CYS 51 2HB CYS 51 5.655 -8.492 -5.858 377 HB3 CYS 51 1HB CYS 51 6.734 -9.837 -5.535 Start of MODEL 5 1 H1 GLN 1 1HT GLN 1 9.422 -6.472 -12.511 2 H2 GLN 1 2HT GLN 1 10.817 -5.746 -11.882 3 H3 GLN 1 3HT GLN 1 9.354 -4.892 -11.995 4 HA GLN 1 HA GLN 1 9.728 -7.274 -10.332 5 HB2 GLN 1 2HB GLN 1 9.561 -4.350 -9.601 6 HB3 GLN 1 1HB GLN 1 9.405 -5.663 -8.447 7 HG2 GLN 1 2HG GLN 1 11.676 -6.403 -9.027 8 HG3 GLN 1 1HG GLN 1 11.823 -5.015 -10.107 9 HE21 GLN 1 1HE2 GLN 1 11.533 -6.053 -6.831 10 HE22 GLN 1 2HE2 GLN 1 12.109 -4.606 -6.093 11 H LYS 2 H LYS 2 7.895 -7.484 -8.835 12 HA LYS 2 HA LYS 2 5.399 -6.652 -10.161 13 HB2 LYS 2 2HB LYS 2 5.976 -9.092 -8.466 14 HB3 LYS 2 1HB LYS 2 4.393 -8.652 -9.087 15 HG2 LYS 2 2HG LYS 2 5.178 -8.949 -11.364 16 HG3 LYS 2 1HG LYS 2 6.799 -9.314 -10.771 17 HD2 LYS 2 2HD LYS 2 5.940 -11.272 -9.602 18 HD3 LYS 2 1HD LYS 2 4.309 -10.897 -10.163 19 HE2 LYS 2 2HE LYS 2 4.985 -11.228 -12.455 20 HE3 LYS 2 1HE LYS 2 6.657 -11.466 -11.955 21 HZ1 LYS 2 3HZ LYS 2 5.980 -13.443 -10.765 22 HZ2 LYS 2 1HZ LYS 2 5.544 -13.574 -12.381 23 HZ3 LYS 2 2HZ LYS 2 4.381 -13.221 -11.222 24 H LEU 3 H LEU 3 3.702 -6.013 -8.759 25 HA LEU 3 HA LEU 3 4.731 -5.036 -6.227 26 HB2 LEU 3 2HB LEU 3 2.214 -4.368 -7.707 27 HB3 LEU 3 1HB LEU 3 2.654 -3.695 -6.164 28 HG LEU 3 HG LEU 3 4.137 -3.258 -8.762 29 HD11 LEU 3 1HD1 LEU 3 2.009 -2.085 -8.630 30 HD12 LEU 3 2HD1 LEU 3 3.367 -0.962 -8.554 31 HD13 LEU 3 3HD1 LEU 3 2.485 -1.382 -7.085 32 HD21 LEU 3 3HD2 LEU 3 5.471 -1.629 -7.483 33 HD22 LEU 3 1HD2 LEU 3 5.691 -3.273 -6.883 34 HD23 LEU 3 2HD2 LEU 3 4.663 -2.144 -6.003 35 H CYS 4 H CYS 4 4.524 -6.330 -4.683 36 HA CYS 4 HA CYS 4 2.433 -8.319 -4.501 37 HB2 CYS 4 2HB CYS 4 4.643 -7.582 -2.559 38 HB3 CYS 4 1HB CYS 4 3.596 -8.992 -2.435 39 H GLN 5 H GLN 5 0.634 -8.090 -3.336 40 HA GLN 5 HA GLN 5 0.177 -5.484 -2.200 41 HB2 GLN 5 2HB GLN 5 -2.170 -6.203 -2.011 42 HB3 GLN 5 1HB GLN 5 -1.546 -6.299 -3.645 43 HG2 GLN 5 2HG GLN 5 -1.361 -8.680 -3.481 44 HG3 GLN 5 1HG GLN 5 -1.802 -8.636 -1.776 45 HE21 GLN 5 1HE2 GLN 5 -3.401 -6.584 -4.108 46 HE22 GLN 5 2HE2 GLN 5 -4.880 -7.450 -4.125 47 H ARG 6 H ARG 6 -0.292 -5.051 -0.144 48 HA ARG 6 HA ARG 6 -0.284 -7.186 1.826 49 HB2 ARG 6 2HB ARG 6 2.075 -6.319 1.372 50 HB3 ARG 6 1HB ARG 6 1.530 -4.783 2.009 51 HG2 ARG 6 2HG ARG 6 1.147 -5.740 4.167 52 HG3 ARG 6 1HG ARG 6 1.460 -7.356 3.540 53 HD2 ARG 6 2HD ARG 6 3.469 -5.107 3.604 54 HD3 ARG 6 1HD ARG 6 3.414 -6.454 4.740 55 HE ARG 6 HE ARG 6 3.506 -7.513 2.176 56 HH11 ARG 6 1HH1 ARG 6 5.633 -5.580 4.245 57 HH12 ARG 6 2HH1 ARG 6 7.067 -6.249 3.594 58 HH21 ARG 6 1HH2 ARG 6 5.473 -8.419 1.312 59 HH22 ARG 6 2HH2 ARG 6 6.979 -7.875 1.918 60 HA PRO 7 HA PRO 7 -3.501 -4.179 2.727 61 HB2 PRO 7 2HB PRO 7 -5.016 -5.769 4.294 62 HB3 PRO 7 1HB PRO 7 -4.991 -5.895 2.534 63 HG2 PRO 7 2HG PRO 7 -3.648 -7.597 4.578 64 HG3 PRO 7 1HG PRO 7 -4.380 -8.064 3.037 65 HD2 PRO 7 2HD PRO 7 -1.667 -7.744 3.451 66 HD3 PRO 7 1HD PRO 7 -2.464 -7.649 1.874 67 H SER 8 H SER 8 -2.383 -6.168 5.532 68 HA SER 8 HA SER 8 -3.064 -3.861 7.176 69 HB2 SER 8 2HB SER 8 -2.586 -6.716 8.022 70 HB3 SER 8 1HB SER 8 -3.190 -5.397 9.031 71 HG SER 8 HG SER 8 -4.735 -5.358 6.991 72 H GLY 9 H GLY 9 -1.578 -2.558 7.470 73 HA2 GLY 9 2HA GLY 9 0.775 -3.281 8.956 74 HA3 GLY 9 1HA GLY 9 1.098 -2.600 7.353 75 H THR 10 H THR 10 0.035 -0.635 6.829 76 HA THR 10 HA THR 10 -0.434 1.006 9.200 77 HB THR 10 HB THR 10 1.210 2.026 7.733 78 HG1 THR 10 1HG THR 10 -0.101 3.499 8.722 79 HG21 THR 10 3HG2 THR 10 0.577 2.819 5.486 80 HG22 THR 10 1HG2 THR 10 -0.911 1.883 5.590 81 HG23 THR 10 2HG2 THR 10 0.652 1.051 5.596 82 H TRP 11 H TRP 11 -1.921 0.020 6.168 83 HA TRP 11 HA TRP 11 -4.321 1.404 6.714 84 HB2 TRP 11 2HB TRP 11 -3.950 0.810 4.397 85 HB3 TRP 11 1HB TRP 11 -3.832 -0.902 4.805 86 HD1 TRP 11 HD TRP 11 -6.498 1.918 4.594 87 HE1 TRP 11 1HE TRP 11 -8.818 0.831 4.423 88 HE3 TRP 11 3HE TRP 11 -5.141 -2.960 5.144 89 HZ2 TRP 11 2HZ TRP 11 -9.922 -1.765 4.492 90 HZ3 TRP 11 3HZ TRP 11 -6.896 -4.699 5.072 91 HH2 TRP 11 HH TRP 11 -9.220 -4.109 4.752 92 H SER 12 H SER 12 -5.764 1.016 8.059 93 HA SER 12 HA SER 12 -6.888 -1.513 8.536 94 HB2 SER 12 2HB SER 12 -5.493 -0.074 10.838 95 HB3 SER 12 1HB SER 12 -6.636 -1.399 11.050 96 HG SER 12 HG SER 12 -4.584 -1.852 9.280 97 H GLY 13 H GLY 13 -8.784 -0.661 7.846 98 HA2 GLY 13 2HA GLY 13 -10.589 0.596 9.279 99 HA3 GLY 13 1HA GLY 13 -9.581 1.955 8.794 100 H VAL 14 H VAL 14 -10.628 3.007 7.254 101 HA VAL 14 HA VAL 14 -11.875 1.452 5.109 102 HB VAL 14 HB VAL 14 -13.421 3.370 4.800 103 HG11 VAL 14 1HG1 VAL 14 -14.166 1.438 6.074 104 HG12 VAL 14 2HG1 VAL 14 -14.851 2.912 6.761 105 HG13 VAL 14 3HG1 VAL 14 -13.485 2.123 7.547 106 HG21 VAL 14 3HG2 VAL 14 -13.662 5.047 6.594 107 HG22 VAL 14 1HG2 VAL 14 -12.086 5.141 5.809 108 HG23 VAL 14 2HG2 VAL 14 -12.239 4.380 7.392 109 H CYS 15 H CYS 15 -12.024 2.707 3.042 110 HA CYS 15 HA CYS 15 -9.454 3.972 2.536 111 HB2 CYS 15 2HB CYS 15 -9.906 2.238 0.977 112 HB3 CYS 15 1HB CYS 15 -11.553 2.800 0.714 113 H GLY 16 H GLY 16 -9.480 6.062 2.964 114 HA2 GLY 16 2HA GLY 16 -11.786 7.701 2.433 115 HA3 GLY 16 1HA GLY 16 -10.214 8.246 3.020 116 H ASN 17 H ASN 17 -8.423 7.973 1.373 117 HA ASN 17 HA ASN 17 -9.389 8.637 -1.316 118 HB2 ASN 17 2HB ASN 17 -7.095 10.000 0.119 119 HB3 ASN 17 1HB ASN 17 -7.606 10.309 -1.533 120 HD21 ASN 17 1HD2 ASN 17 -8.225 10.832 1.817 121 HD22 ASN 17 2HD2 ASN 17 -9.423 12.050 1.610 122 H ASN 18 H ASN 18 -8.304 7.623 -2.877 123 HA ASN 18 HA ASN 18 -6.804 5.326 -2.180 124 HB2 ASN 18 2HB ASN 18 -7.183 6.595 -4.918 125 HB3 ASN 18 1HB ASN 18 -6.584 4.977 -4.605 126 HD21 ASN 18 1HD2 ASN 18 -8.199 4.040 -5.822 127 HD22 ASN 18 2HD2 ASN 18 -9.838 3.942 -5.296 128 H ASN 19 H ASN 19 -5.992 8.364 -3.734 129 HA ASN 19 HA ASN 19 -3.232 7.714 -4.013 130 HB2 ASN 19 2HB ASN 19 -4.713 10.318 -4.316 131 HB3 ASN 19 1HB ASN 19 -2.979 10.181 -4.567 132 HD21 ASN 19 1HD2 ASN 19 -5.117 10.891 -6.434 133 HD22 ASN 19 2HD2 ASN 19 -4.979 9.785 -7.753 134 H ALA 20 H ALA 20 -5.066 8.810 -1.413 135 HA ALA 20 HA ALA 20 -2.794 10.043 -0.090 136 HB1 ALA 20 1HB ALA 20 -4.266 10.645 1.690 137 HB2 ALA 20 2HB ALA 20 -5.495 9.547 1.103 138 HB3 ALA 20 3HB ALA 20 -5.106 11.007 0.174 139 H CYS 21 H CYS 21 -4.763 7.107 0.139 140 HA CYS 21 HA CYS 21 -3.358 6.238 2.444 141 HB2 CYS 21 2HB CYS 21 -4.485 4.111 2.156 142 HB3 CYS 21 1HB CYS 21 -5.633 5.413 1.878 143 H LYS 22 H LYS 22 -2.966 5.847 -1.018 144 HA LYS 22 HA LYS 22 -0.864 4.085 -1.267 145 HB2 LYS 22 2HB LYS 22 -1.973 5.329 -3.090 146 HB3 LYS 22 1HB LYS 22 -1.173 6.801 -2.571 147 HG2 LYS 22 2HG LYS 22 1.011 5.719 -3.071 148 HG3 LYS 22 1HG LYS 22 0.127 4.332 -3.711 149 HD2 LYS 22 2HD LYS 22 -0.002 7.171 -4.744 150 HD3 LYS 22 1HD LYS 22 0.806 5.814 -5.513 151 HE2 LYS 22 2HE LYS 22 -1.345 4.698 -5.814 152 HE3 LYS 22 1HE LYS 22 -2.160 6.028 -4.996 153 HZ1 LYS 22 3HZ LYS 22 -1.530 7.507 -6.724 154 HZ2 LYS 22 1HZ LYS 22 -2.294 6.178 -7.407 155 HZ3 LYS 22 2HZ LYS 22 -0.604 6.323 -7.505 156 H ASN 23 H ASN 23 -0.746 7.563 -0.654 157 HA ASN 23 HA ASN 23 1.978 7.858 -0.232 158 HB2 ASN 23 2HB ASN 23 0.474 9.687 -0.799 159 HB3 ASN 23 1HB ASN 23 -0.390 9.471 0.716 160 HD21 ASN 23 1HD2 ASN 23 0.471 10.290 2.583 161 HD22 ASN 23 2HD2 ASN 23 1.866 11.296 2.566 162 H GLN 24 H GLN 24 -0.727 7.261 1.935 163 HA GLN 24 HA GLN 24 0.580 7.429 4.391 164 HB2 GLN 24 2HB GLN 24 -1.870 7.308 4.131 165 HB3 GLN 24 1HB GLN 24 -1.714 5.641 3.597 166 HG2 GLN 24 2HG GLN 24 -0.741 5.082 5.807 167 HG3 GLN 24 1HG GLN 24 -1.084 6.731 6.324 168 HE21 GLN 24 1HE2 GLN 24 -2.070 4.221 7.316 169 HE22 GLN 24 2HE2 GLN 24 -3.792 4.272 7.213 170 H CYS 25 H CYS 25 0.285 4.712 2.099 171 HA CYS 25 HA CYS 25 1.468 2.800 3.822 172 HB2 CYS 25 2HB CYS 25 1.348 2.919 0.794 173 HB3 CYS 25 1HB CYS 25 1.935 1.530 1.711 174 H ILE 26 H ILE 26 2.715 4.730 1.198 175 HA ILE 26 HA ILE 26 5.403 3.985 1.317 176 HB ILE 26 HB ILE 26 4.142 6.572 0.360 177 HG12 ILE 26 2HG1 ILE 26 4.949 4.185 -1.284 178 HG13 ILE 26 1HG1 ILE 26 3.355 4.308 -0.557 179 HG21 ILE 26 1HG2 ILE 26 6.829 5.351 -0.326 180 HG22 ILE 26 2HG2 ILE 26 6.583 6.802 0.645 181 HG23 ILE 26 3HG2 ILE 26 6.138 6.797 -1.062 182 HD11 ILE 26 3HD1 ILE 26 4.530 6.293 -2.486 183 HD12 ILE 26 1HD1 ILE 26 2.916 6.294 -1.763 184 HD13 ILE 26 2HD1 ILE 26 3.372 5.004 -2.881 185 H ARG 27 H ARG 27 3.643 6.446 3.109 186 HA ARG 27 HA ARG 27 6.060 7.490 4.270 187 HB2 ARG 27 2HB ARG 27 3.170 8.216 4.633 188 HB3 ARG 27 1HB ARG 27 4.439 8.905 5.631 189 HG2 ARG 27 2HG ARG 27 4.307 9.112 2.627 190 HG3 ARG 27 1HG ARG 27 3.785 10.366 3.753 191 HD2 ARG 27 2HD ARG 27 6.586 9.262 3.459 192 HD3 ARG 27 1HD ARG 27 6.018 10.846 2.953 193 HE ARG 27 HE ARG 27 5.491 11.184 5.394 194 HH11 ARG 27 1HH1 ARG 27 8.200 9.182 4.312 195 HH12 ARG 27 2HH1 ARG 27 9.153 9.456 5.675 196 HH21 ARG 27 1HH2 ARG 27 6.841 11.570 7.307 197 HH22 ARG 27 2HH2 ARG 27 8.369 10.836 7.413 198 H LEU 28 H LEU 28 3.838 5.002 5.142 199 HA LEU 28 HA LEU 28 4.862 5.242 7.864 200 HB2 LEU 28 2HB LEU 28 2.329 4.012 6.814 201 HB3 LEU 28 1HB LEU 28 2.997 3.444 8.312 202 HG LEU 28 HG LEU 28 1.243 5.029 8.718 203 HD11 LEU 28 1HD1 LEU 28 3.922 6.193 9.431 204 HD12 LEU 28 2HD1 LEU 28 3.043 4.949 10.317 205 HD13 LEU 28 3HD1 LEU 28 2.386 6.581 10.204 206 HD21 LEU 28 3HD2 LEU 28 1.430 7.412 8.140 207 HD22 LEU 28 1HD2 LEU 28 1.353 6.393 6.702 208 HD23 LEU 28 2HD2 LEU 28 2.897 7.067 7.224 209 H GLU 29 H GLU 29 3.965 2.611 5.678 210 HA GLU 29 HA GLU 29 6.052 1.115 7.043 211 HB2 GLU 29 2HB GLU 29 5.044 -0.950 6.164 212 HB3 GLU 29 1HB GLU 29 3.944 -0.023 7.161 213 HG2 GLU 29 2HG GLU 29 2.800 0.768 5.176 214 HG3 GLU 29 1HG GLU 29 3.928 -0.127 4.154 215 H LYS 30 H LYS 30 5.701 2.932 4.521 216 HA LYS 30 HA LYS 30 7.035 3.530 2.848 217 HB2 LYS 30 2HB LYS 30 9.039 1.628 4.067 218 HB3 LYS 30 1HB LYS 30 9.388 2.973 2.980 219 HG2 LYS 30 2HG LYS 30 8.620 4.567 4.611 220 HG3 LYS 30 1HG LYS 30 8.094 3.271 5.679 221 HD2 LYS 30 2HD LYS 30 10.491 2.530 5.776 222 HD3 LYS 30 1HD LYS 30 10.905 4.015 4.918 223 HE2 LYS 30 2HE LYS 30 11.169 4.330 7.323 224 HE3 LYS 30 1HE LYS 30 9.869 5.343 6.700 225 HZ1 LYS 30 3HZ LYS 30 8.248 3.710 7.565 226 HZ2 LYS 30 1HZ LYS 30 9.269 4.270 8.778 227 HZ3 LYS 30 2HZ LYS 30 9.525 2.754 8.125 228 H ALA 31 H ALA 31 5.265 2.111 1.925 229 HA ALA 31 HA ALA 31 6.215 -0.183 0.456 230 HB1 ALA 31 1HB ALA 31 3.909 -0.110 1.290 231 HB2 ALA 31 2HB ALA 31 3.944 -0.226 -0.470 232 HB3 ALA 31 3HB ALA 31 3.599 1.320 0.305 233 H ARG 32 H ARG 32 5.412 -0.019 -2.014 234 HA ARG 32 HA ARG 32 6.802 2.339 -3.077 235 HB2 ARG 32 2HB ARG 32 7.687 0.182 -3.767 236 HB3 ARG 32 1HB ARG 32 6.118 -0.302 -4.383 237 HG2 ARG 32 2HG ARG 32 7.592 0.288 -6.217 238 HG3 ARG 32 1HG ARG 32 6.279 1.455 -6.111 239 HD2 ARG 32 2HD ARG 32 9.024 1.911 -4.932 240 HD3 ARG 32 1HD ARG 32 8.562 2.431 -6.550 241 HE ARG 32 HE ARG 32 6.676 3.594 -5.143 242 HH11 ARG 32 1HH1 ARG 32 10.141 3.450 -4.490 243 HH12 ARG 32 2HH1 ARG 32 10.208 4.893 -3.601 244 HH21 ARG 32 1HH2 ARG 32 6.729 5.632 -3.950 245 HH22 ARG 32 2HH2 ARG 32 8.217 6.155 -3.286 246 H HIS 33 H HIS 33 3.806 0.709 -2.900 247 HA HIS 33 HA HIS 33 2.496 2.902 -4.189 248 HB2 HIS 33 2HB HIS 33 3.079 1.439 -6.081 249 HB3 HIS 33 1HB HIS 33 2.347 0.060 -5.296 250 HD1 HIS 33 1HD HIS 33 1.333 3.447 -6.702 251 HD2 HIS 33 2HD HIS 33 -0.229 -0.338 -5.999 252 HE1 HIS 33 1HE HIS 33 -0.988 3.504 -7.594 253 H GLY 34 H GLY 34 0.049 2.459 -4.035 254 HA2 GLY 34 2HA GLY 34 -0.936 0.542 -2.241 255 HA3 GLY 34 1HA GLY 34 -0.841 2.138 -1.499 256 H SER 35 H SER 35 -3.179 0.532 -2.521 257 HA SER 35 HA SER 35 -4.545 2.742 -3.619 258 HB2 SER 35 2HB SER 35 -5.178 1.489 -5.791 259 HB3 SER 35 1HB SER 35 -3.605 2.284 -5.725 260 HG SER 35 HG SER 35 -2.676 0.478 -5.885 261 H CYS 36 H CYS 36 -6.757 2.434 -3.764 262 HA CYS 36 HA CYS 36 -7.712 0.313 -2.079 263 HB2 CYS 36 2HB CYS 36 -9.236 2.571 -3.393 264 HB3 CYS 36 1HB CYS 36 -9.837 1.486 -2.135 265 H ASN 37 H ASN 37 -7.749 -1.501 -2.893 266 HA ASN 37 HA ASN 37 -8.353 -2.061 -5.658 267 HB2 ASN 37 2HB ASN 37 -6.641 -3.334 -4.355 268 HB3 ASN 37 1HB ASN 37 -7.921 -3.935 -3.312 269 HD21 ASN 37 1HD2 ASN 37 -7.589 -6.076 -3.828 270 HD22 ASN 37 2HD2 ASN 37 -7.959 -6.730 -5.371 271 H TYR 38 H TYR 38 -10.224 -3.025 -6.394 272 HA TYR 38 HA TYR 38 -12.546 -2.628 -4.806 273 HB2 TYR 38 2HB TYR 38 -12.596 -2.320 -7.260 274 HB3 TYR 38 1HB TYR 38 -12.301 -4.043 -7.473 275 HD1 TYR 38 2HD TYR 38 -14.757 -1.518 -6.451 276 HD2 TYR 38 1HD TYR 38 -14.081 -5.657 -7.104 277 HE1 TYR 38 2HE TYR 38 -17.173 -1.919 -6.356 278 HE2 TYR 38 1HE TYR 38 -16.477 -6.077 -7.023 279 HH TYR 38 HH TYR 38 -18.459 -5.044 -6.074 280 H VAL 39 H VAL 39 -12.848 -3.885 -3.150 281 HA VAL 39 HA VAL 39 -12.957 -6.732 -3.643 282 HB VAL 39 HB VAL 39 -12.302 -7.124 -1.287 283 HG11 VAL 39 1HG1 VAL 39 -9.906 -6.571 -1.454 284 HG12 VAL 39 2HG1 VAL 39 -10.270 -5.500 -2.806 285 HG13 VAL 39 3HG1 VAL 39 -10.552 -7.232 -2.957 286 HG21 VAL 39 3HG2 VAL 39 -13.013 -5.012 -0.303 287 HG22 VAL 39 1HG2 VAL 39 -11.743 -4.161 -1.180 288 HG23 VAL 39 2HG2 VAL 39 -11.318 -5.328 0.072 289 H PHE 40 H PHE 40 -14.530 -7.713 -2.076 290 HA PHE 40 HA PHE 40 -16.863 -6.047 -2.062 291 HB2 PHE 40 2HB PHE 40 -17.030 -8.438 -2.702 292 HB3 PHE 40 1HB PHE 40 -16.501 -8.904 -1.091 293 HD1 PHE 40 1HD PHE 40 -19.225 -7.245 -2.964 294 HD2 PHE 40 2HD PHE 40 -18.058 -9.130 0.665 295 HE1 PHE 40 1HE PHE 40 -21.574 -7.264 -2.225 296 HE2 PHE 40 2HE PHE 40 -20.404 -9.156 1.410 297 HZ PHE 40 HZ PHE 40 -22.164 -8.220 -0.039 298 HA PRO 41 HA PRO 41 -18.478 -5.426 -1.214 299 HB2 PRO 41 2HB PRO 41 -19.974 -3.913 0.346 300 HB3 PRO 41 1HB PRO 41 -19.895 -5.660 0.604 301 HG2 PRO 41 2HG PRO 41 -18.653 -3.465 2.181 302 HG3 PRO 41 1HG PRO 41 -19.233 -5.047 2.720 303 HD2 PRO 41 2HD PRO 41 -16.544 -4.303 2.091 304 HD3 PRO 41 1HD PRO 41 -17.142 -5.918 2.516 305 H ALA 42 H ALA 42 -15.925 -3.625 -0.093 306 HA ALA 42 HA ALA 42 -16.606 -1.324 -1.708 307 HB1 ALA 42 1HB ALA 42 -16.114 0.278 0.079 308 HB2 ALA 42 2HB ALA 42 -15.920 -1.048 1.223 309 HB3 ALA 42 3HB ALA 42 -17.497 -0.730 0.503 310 H HIS 43 H HIS 43 -14.750 -0.031 -2.165 311 HA HIS 43 HA HIS 43 -12.366 -1.457 -2.629 312 HB2 HIS 43 2HB HIS 43 -12.870 1.530 -2.576 313 HB3 HIS 43 1HB HIS 43 -11.385 0.784 -3.137 314 HD1 HIS 43 1HD HIS 43 -14.878 1.568 -4.205 315 HD2 HIS 43 2HD HIS 43 -11.544 -0.464 -5.608 316 HE1 HIS 43 1HE HIS 43 -15.253 1.249 -6.663 317 H LYS 44 H LYS 44 -10.754 -1.927 -1.262 318 HA LYS 44 HA LYS 44 -10.389 -0.197 1.085 319 HB2 LYS 44 2HB LYS 44 -9.877 -3.177 0.898 320 HB3 LYS 44 1HB LYS 44 -9.495 -2.141 2.277 321 HG2 LYS 44 2HG LYS 44 -11.861 -1.649 2.587 322 HG3 LYS 44 1HG LYS 44 -12.264 -2.648 1.191 323 HD2 LYS 44 2HD LYS 44 -11.359 -4.610 2.336 324 HD3 LYS 44 1HD LYS 44 -10.935 -3.604 3.721 325 HE2 LYS 44 2HE LYS 44 -13.310 -3.049 4.022 326 HE3 LYS 44 1HE LYS 44 -13.712 -4.099 2.664 327 HZ1 LYS 44 3HZ LYS 44 -12.446 -4.958 5.210 328 HZ2 LYS 44 1HZ LYS 44 -12.785 -5.964 3.906 329 HZ3 LYS 44 2HZ LYS 44 -14.040 -5.234 4.757 330 H CYS 45 H CYS 45 -8.170 0.154 1.747 331 HA CYS 45 HA CYS 45 -6.556 0.346 -0.653 332 HB2 CYS 45 2HB CYS 45 -6.918 2.280 0.947 333 HB3 CYS 45 1HB CYS 45 -5.855 1.414 2.060 334 H ILE 46 H ILE 46 -4.991 -0.881 -1.125 335 HA ILE 46 HA ILE 46 -3.926 -2.591 0.997 336 HB ILE 46 HB ILE 46 -3.876 -3.214 -1.968 337 HG12 ILE 46 2HG1 ILE 46 -6.261 -3.039 -1.303 338 HG13 ILE 46 1HG1 ILE 46 -5.803 -4.690 -1.695 339 HG21 ILE 46 1HG2 ILE 46 -3.514 -4.840 0.528 340 HG22 ILE 46 2HG2 ILE 46 -2.298 -4.481 -0.705 341 HG23 ILE 46 3HG2 ILE 46 -3.691 -5.526 -1.072 342 HD11 ILE 46 3HD1 ILE 46 -7.268 -4.612 0.234 343 HD12 ILE 46 1HD1 ILE 46 -6.127 -3.555 1.078 344 HD13 ILE 46 2HD1 ILE 46 -5.667 -5.212 0.670 345 H CYS 47 H CYS 47 -1.711 -2.412 1.258 346 HA CYS 47 HA CYS 47 -0.377 -0.393 -0.297 347 HB2 CYS 47 2HB CYS 47 0.647 -2.151 1.953 348 HB3 CYS 47 1HB CYS 47 1.498 -0.774 1.265 349 H TYR 48 H TYR 48 1.526 -0.823 -1.524 350 HA TYR 48 HA TYR 48 1.781 -3.615 -2.363 351 HB2 TYR 48 2HB TYR 48 1.514 -1.151 -4.034 352 HB3 TYR 48 1HB TYR 48 2.243 -2.612 -4.689 353 HD1 TYR 48 2HD TYR 48 -0.863 -1.029 -3.475 354 HD2 TYR 48 1HD TYR 48 0.817 -4.524 -5.234 355 HE1 TYR 48 2HE TYR 48 -3.101 -1.824 -4.017 356 HE2 TYR 48 1HE TYR 48 -1.429 -5.324 -5.787 357 HH TYR 48 HH TYR 48 -4.170 -3.363 -5.623 358 H PHE 49 H PHE 49 3.733 -4.366 -2.341 359 HA PHE 49 HA PHE 49 5.970 -2.511 -2.104 360 HB2 PHE 49 2HB PHE 49 5.552 -5.281 -0.975 361 HB3 PHE 49 1HB PHE 49 7.139 -4.523 -1.039 362 HD1 PHE 49 1HD PHE 49 3.755 -4.275 0.420 363 HD2 PHE 49 2HD PHE 49 7.766 -2.857 0.501 364 HE1 PHE 49 1HE PHE 49 3.306 -3.106 2.545 365 HE2 PHE 49 2HE PHE 49 7.319 -1.694 2.615 366 HZ PHE 49 HZ PHE 49 5.080 -1.822 3.634 367 HA PRO 50 HA PRO 50 7.327 -4.264 -5.899 368 HB2 PRO 50 2HB PRO 50 9.832 -3.314 -5.984 369 HB3 PRO 50 1HB PRO 50 8.426 -2.257 -6.152 370 HG2 PRO 50 2HG PRO 50 10.231 -2.643 -3.819 371 HG3 PRO 50 1HG PRO 50 9.363 -1.192 -4.339 372 HD2 PRO 50 2HD PRO 50 8.560 -2.970 -2.287 373 HD3 PRO 50 1HD PRO 50 7.575 -1.711 -3.047 374 H CYS 51 H CYS 51 7.600 -6.366 -6.042 375 HA CYS 51 HA CYS 51 9.818 -7.639 -4.632 376 HB2 CYS 51 2HB CYS 51 7.390 -8.873 -5.955 377 HB3 CYS 51 1HB CYS 51 8.607 -9.720 -5.008 Start of MODEL 6 1 H1 GLN 1 1HT GLN 1 10.408 -7.447 -10.784 2 H2 GLN 1 2HT GLN 1 10.124 -7.809 -9.143 3 H3 GLN 1 3HT GLN 1 11.683 -7.563 -9.678 4 HA GLN 1 HA GLN 1 10.702 -5.733 -8.426 5 HB2 GLN 1 2HB GLN 1 11.542 -5.205 -11.282 6 HB3 GLN 1 1HB GLN 1 11.301 -3.922 -10.104 7 HG2 GLN 1 2HG GLN 1 12.991 -4.997 -8.659 8 HG3 GLN 1 1HG GLN 1 13.289 -6.169 -9.944 9 HE21 GLN 1 1HE2 GLN 1 14.398 -5.513 -11.763 10 HE22 GLN 1 2HE2 GLN 1 15.250 -4.008 -11.821 11 H LYS 2 H LYS 2 8.408 -7.168 -9.248 12 HA LYS 2 HA LYS 2 6.707 -5.146 -10.479 13 HB2 LYS 2 2HB LYS 2 6.274 -8.052 -9.779 14 HB3 LYS 2 1HB LYS 2 4.987 -6.988 -10.320 15 HG2 LYS 2 2HG LYS 2 6.146 -6.640 -12.421 16 HG3 LYS 2 1HG LYS 2 7.455 -7.697 -11.882 17 HD2 LYS 2 2HD LYS 2 6.004 -9.583 -11.820 18 HD3 LYS 2 1HD LYS 2 4.579 -8.582 -12.079 19 HE2 LYS 2 2HE LYS 2 6.835 -9.007 -14.037 20 HE3 LYS 2 1HE LYS 2 5.236 -9.743 -14.132 21 HZ1 LYS 2 3HZ LYS 2 5.411 -7.821 -15.579 22 HZ2 LYS 2 1HZ LYS 2 5.834 -6.839 -14.294 23 HZ3 LYS 2 2HZ LYS 2 4.290 -7.489 -14.371 24 H LEU 3 H LEU 3 4.546 -4.947 -9.366 25 HA LEU 3 HA LEU 3 5.102 -4.310 -6.639 26 HB2 LEU 3 2HB LEU 3 2.659 -4.009 -8.334 27 HB3 LEU 3 1HB LEU 3 2.709 -3.514 -6.666 28 HG LEU 3 HG LEU 3 4.380 -2.367 -8.913 29 HD11 LEU 3 1HD1 LEU 3 2.041 -1.703 -8.987 30 HD12 LEU 3 2HD1 LEU 3 3.079 -0.347 -8.546 31 HD13 LEU 3 3HD1 LEU 3 2.130 -1.172 -7.307 32 HD21 LEU 3 3HD2 LEU 3 4.272 -1.601 -5.990 33 HD22 LEU 3 1HD2 LEU 3 5.138 -0.726 -7.251 34 HD23 LEU 3 2HD2 LEU 3 5.635 -2.357 -6.815 35 H CYS 4 H CYS 4 4.951 -5.655 -5.125 36 HA CYS 4 HA CYS 4 3.113 -7.909 -5.331 37 HB2 CYS 4 2HB CYS 4 4.380 -8.740 -3.286 38 HB3 CYS 4 1HB CYS 4 5.336 -8.626 -4.757 39 H GLN 5 H GLN 5 1.364 -8.047 -4.049 40 HA GLN 5 HA GLN 5 0.670 -5.560 -2.746 41 HB2 GLN 5 2HB GLN 5 -1.659 -6.459 -2.803 42 HB3 GLN 5 1HB GLN 5 -0.910 -6.308 -4.378 43 HG2 GLN 5 2HG GLN 5 -0.403 -8.744 -4.296 44 HG3 GLN 5 1HG GLN 5 -1.337 -8.833 -2.804 45 HE21 GLN 5 1HE2 GLN 5 -3.303 -6.857 -3.800 46 HE22 GLN 5 2HE2 GLN 5 -4.274 -7.694 -4.942 47 H ARG 6 H ARG 6 0.374 -5.268 -0.658 48 HA ARG 6 HA ARG 6 0.499 -7.605 1.111 49 HB2 ARG 6 2HB ARG 6 2.721 -6.546 0.962 50 HB3 ARG 6 1HB ARG 6 2.011 -5.021 1.476 51 HG2 ARG 6 2HG ARG 6 1.265 -6.182 3.569 52 HG3 ARG 6 1HG ARG 6 2.238 -7.560 3.055 53 HD2 ARG 6 2HD ARG 6 4.213 -6.070 3.000 54 HD3 ARG 6 1HD ARG 6 3.199 -4.779 3.649 55 HE ARG 6 HE ARG 6 3.423 -7.293 5.100 56 HH11 ARG 6 1HH1 ARG 6 3.869 -3.737 5.072 57 HH12 ARG 6 2HH1 ARG 6 4.562 -3.711 6.609 58 HH21 ARG 6 1HH2 ARG 6 4.322 -7.166 7.258 59 HH22 ARG 6 2HH2 ARG 6 4.794 -5.656 7.901 60 HA PRO 7 HA PRO 7 -2.810 -5.156 3.088 61 HB2 PRO 7 2HB PRO 7 -3.078 -7.574 4.743 62 HB3 PRO 7 1HB PRO 7 -4.289 -6.825 3.700 63 HG2 PRO 7 2HG PRO 7 -3.178 -9.196 3.090 64 HG3 PRO 7 1HG PRO 7 -3.630 -8.020 1.845 65 HD2 PRO 7 2HD PRO 7 -0.922 -8.586 3.007 66 HD3 PRO 7 1HD PRO 7 -1.400 -8.345 1.308 67 H SER 8 H SER 8 -2.585 -4.063 5.111 68 HA SER 8 HA SER 8 -0.653 -5.075 6.966 69 HB2 SER 8 2HB SER 8 0.669 -3.919 5.199 70 HB3 SER 8 1HB SER 8 -0.189 -2.430 5.594 71 HG SER 8 HG SER 8 1.671 -2.450 6.625 72 H GLY 9 H GLY 9 -0.490 -3.679 8.875 73 HA2 GLY 9 2HA GLY 9 -3.111 -2.883 9.733 74 HA3 GLY 9 1HA GLY 9 -1.638 -2.902 10.692 75 H THR 10 H THR 10 -0.644 -1.211 8.152 76 HA THR 10 HA THR 10 -0.802 1.317 9.379 77 HB THR 10 HB THR 10 -0.017 1.995 6.990 78 HG1 THR 10 1HG THR 10 0.911 -0.319 6.228 79 HG21 THR 10 3HG2 THR 10 1.479 1.728 8.909 80 HG22 THR 10 1HG2 THR 10 2.228 1.088 7.445 81 HG23 THR 10 2HG2 THR 10 1.529 -0.014 8.634 82 H TRP 11 H TRP 11 -2.127 0.152 6.379 83 HA TRP 11 HA TRP 11 -4.293 1.913 6.115 84 HB2 TRP 11 2HB TRP 11 -4.043 0.691 4.175 85 HB3 TRP 11 1HB TRP 11 -3.580 -0.772 5.034 86 HD1 TRP 11 HD TRP 11 -6.899 1.225 4.339 87 HE1 TRP 11 1HE TRP 11 -8.800 -0.521 4.256 88 HE3 TRP 11 3HE TRP 11 -4.208 -2.987 5.300 89 HZ2 TRP 11 2HZ TRP 11 -9.087 -3.270 4.502 90 HZ3 TRP 11 3HZ TRP 11 -5.374 -5.164 5.329 91 HH2 TRP 11 HH TRP 11 -7.764 -5.292 4.935 92 H SER 12 H SER 12 -6.347 1.956 6.996 93 HA SER 12 HA SER 12 -7.035 -0.197 8.813 94 HB2 SER 12 2HB SER 12 -6.083 1.619 10.169 95 HB3 SER 12 1HB SER 12 -7.230 2.754 9.465 96 HG SER 12 HG SER 12 -7.694 0.635 11.278 97 H GLY 13 H GLY 13 -8.760 -1.053 7.867 98 HA2 GLY 13 2HA GLY 13 -11.002 -1.271 7.452 99 HA3 GLY 13 1HA GLY 13 -11.207 0.376 8.000 100 H VAL 14 H VAL 14 -11.913 1.763 6.551 101 HA VAL 14 HA VAL 14 -12.303 0.787 3.874 102 HB VAL 14 HB VAL 14 -14.162 1.848 5.140 103 HG11 VAL 14 1HG1 VAL 14 -12.681 4.430 4.722 104 HG12 VAL 14 2HG1 VAL 14 -12.989 3.639 6.263 105 HG13 VAL 14 3HG1 VAL 14 -14.334 4.278 5.318 106 HG21 VAL 14 3HG2 VAL 14 -14.325 1.663 2.729 107 HG22 VAL 14 1HG2 VAL 14 -13.463 3.190 2.531 108 HG23 VAL 14 2HG2 VAL 14 -15.064 3.171 3.268 109 H CYS 15 H CYS 15 -11.468 1.471 2.097 110 HA CYS 15 HA CYS 15 -9.267 3.360 2.091 111 HB2 CYS 15 2HB CYS 15 -9.108 1.168 0.928 112 HB3 CYS 15 1HB CYS 15 -10.480 1.612 -0.065 113 H GLY 16 H GLY 16 -9.844 5.431 1.868 114 HA2 GLY 16 2HA GLY 16 -12.343 6.086 0.496 115 HA3 GLY 16 1HA GLY 16 -11.411 7.162 1.533 116 H ASN 17 H ASN 17 -9.044 7.330 0.638 117 HA ASN 17 HA ASN 17 -9.317 8.073 -2.195 118 HB2 ASN 17 2HB ASN 17 -7.469 9.265 -0.099 119 HB3 ASN 17 1HB ASN 17 -7.472 9.702 -1.794 120 HD21 ASN 17 1HD2 ASN 17 -7.875 11.841 -1.402 121 HD22 ASN 17 2HD2 ASN 17 -9.379 12.428 -0.807 122 H ASN 18 H ASN 18 -8.204 6.799 -3.474 123 HA ASN 18 HA ASN 18 -6.481 4.751 -2.697 124 HB2 ASN 18 2HB ASN 18 -6.618 6.210 -5.349 125 HB3 ASN 18 1HB ASN 18 -5.617 4.794 -5.074 126 HD21 ASN 18 1HD2 ASN 18 -8.828 5.982 -5.476 127 HD22 ASN 18 2HD2 ASN 18 -9.599 4.458 -5.675 128 H ASN 19 H ASN 19 -5.748 8.003 -3.770 129 HA ASN 19 HA ASN 19 -2.937 7.760 -3.740 130 HB2 ASN 19 2HB ASN 19 -4.704 10.199 -3.575 131 HB3 ASN 19 1HB ASN 19 -2.953 10.268 -3.710 132 HD21 ASN 19 1HD2 ASN 19 -5.065 11.208 -5.515 133 HD22 ASN 19 2HD2 ASN 19 -4.722 10.453 -7.027 134 H ALA 20 H ALA 20 -5.239 8.521 -1.243 135 HA ALA 20 HA ALA 20 -3.307 9.688 0.522 136 HB1 ALA 20 1HB ALA 20 -5.706 10.262 0.674 137 HB2 ALA 20 2HB ALA 20 -5.037 9.690 2.201 138 HB3 ALA 20 3HB ALA 20 -6.036 8.615 1.226 139 H CYS 21 H CYS 21 -4.892 6.483 0.338 140 HA CYS 21 HA CYS 21 -3.380 5.604 2.581 141 HB2 CYS 21 2HB CYS 21 -4.274 3.367 2.149 142 HB3 CYS 21 1HB CYS 21 -5.557 4.563 2.065 143 H LYS 22 H LYS 22 -2.979 5.496 -0.880 144 HA LYS 22 HA LYS 22 -0.781 3.886 -1.273 145 HB2 LYS 22 2HB LYS 22 -2.014 5.113 -3.004 146 HB3 LYS 22 1HB LYS 22 -1.350 6.625 -2.417 147 HG2 LYS 22 2HG LYS 22 0.913 5.786 -3.042 148 HG3 LYS 22 1HG LYS 22 0.132 4.378 -3.767 149 HD2 LYS 22 2HD LYS 22 -0.333 7.269 -4.573 150 HD3 LYS 22 1HD LYS 22 0.614 6.078 -5.449 151 HE2 LYS 22 2HE LYS 22 -1.361 4.747 -5.855 152 HE3 LYS 22 1HE LYS 22 -2.336 5.833 -4.869 153 HZ1 LYS 22 3HZ LYS 22 -2.135 7.538 -6.441 154 HZ2 LYS 22 1HZ LYS 22 -2.498 6.168 -7.303 155 HZ3 LYS 22 2HZ LYS 22 -0.935 6.758 -7.338 156 H ASN 23 H ASN 23 -0.744 7.411 -0.640 157 HA ASN 23 HA ASN 23 1.979 7.686 -0.219 158 HB2 ASN 23 2HB ASN 23 0.420 9.483 -0.783 159 HB3 ASN 23 1HB ASN 23 -0.363 9.292 0.779 160 HD21 ASN 23 1HD2 ASN 23 0.034 11.224 1.528 161 HD22 ASN 23 2HD2 ASN 23 1.601 11.837 1.888 162 H GLN 24 H GLN 24 -0.700 6.893 1.907 163 HA GLN 24 HA GLN 24 0.671 7.254 4.338 164 HB2 GLN 24 2HB GLN 24 -1.825 7.086 4.055 165 HB3 GLN 24 1HB GLN 24 -1.612 5.357 3.826 166 HG2 GLN 24 2HG GLN 24 -0.679 5.158 6.051 167 HG3 GLN 24 1HG GLN 24 -0.854 6.895 6.292 168 HE21 GLN 24 1HE2 GLN 24 -1.998 4.750 7.804 169 HE22 GLN 24 2HE2 GLN 24 -3.707 4.937 7.718 170 H CYS 25 H CYS 25 0.339 4.448 2.177 171 HA CYS 25 HA CYS 25 1.640 2.610 3.900 172 HB2 CYS 25 2HB CYS 25 1.455 2.685 0.862 173 HB3 CYS 25 1HB CYS 25 2.067 1.305 1.776 174 H ILE 26 H ILE 26 2.688 4.668 1.279 175 HA ILE 26 HA ILE 26 5.406 4.088 1.199 176 HB ILE 26 HB ILE 26 3.912 6.641 0.531 177 HG12 ILE 26 2HG1 ILE 26 4.908 4.503 -1.342 178 HG13 ILE 26 1HG1 ILE 26 3.315 4.437 -0.602 179 HG21 ILE 26 1HG2 ILE 26 6.700 5.789 -0.273 180 HG22 ILE 26 2HG2 ILE 26 6.288 7.138 0.788 181 HG23 ILE 26 3HG2 ILE 26 5.837 7.185 -0.916 182 HD11 ILE 26 3HD1 ILE 26 3.290 5.323 -2.862 183 HD12 ILE 26 1HD1 ILE 26 4.305 6.684 -2.344 184 HD13 ILE 26 2HD1 ILE 26 2.679 6.438 -1.650 185 H ARG 27 H ARG 27 3.655 6.502 3.112 186 HA ARG 27 HA ARG 27 6.074 7.467 4.321 187 HB2 ARG 27 2HB ARG 27 3.186 8.078 4.867 188 HB3 ARG 27 1HB ARG 27 4.513 8.829 5.745 189 HG2 ARG 27 2HG ARG 27 3.953 9.045 2.788 190 HG3 ARG 27 1HG ARG 27 3.697 10.299 4.000 191 HD2 ARG 27 2HD ARG 27 6.350 9.110 3.173 192 HD3 ARG 27 1HD ARG 27 5.748 10.712 2.773 193 HE ARG 27 HE ARG 27 5.701 10.973 5.325 194 HH11 ARG 27 1HH1 ARG 27 8.243 9.254 3.503 195 HH12 ARG 27 2HH1 ARG 27 9.460 9.592 4.630 196 HH21 ARG 27 1HH2 ARG 27 7.402 11.421 6.845 197 HH22 ARG 27 2HH2 ARG 27 8.984 10.823 6.576 198 H LEU 28 H LEU 28 4.092 4.779 5.029 199 HA LEU 28 HA LEU 28 4.963 4.991 7.822 200 HB2 LEU 28 2HB LEU 28 2.647 3.391 6.714 201 HB3 LEU 28 1HB LEU 28 3.208 3.281 8.361 202 HG LEU 28 HG LEU 28 2.009 5.724 7.049 203 HD11 LEU 28 1HD1 LEU 28 0.200 5.396 8.610 204 HD12 LEU 28 2HD1 LEU 28 0.966 3.927 9.212 205 HD13 LEU 28 3HD1 LEU 28 0.392 4.006 7.546 206 HD21 LEU 28 3HD2 LEU 28 3.701 6.428 8.641 207 HD22 LEU 28 1HD2 LEU 28 3.037 5.334 9.860 208 HD23 LEU 28 2HD2 LEU 28 2.090 6.706 9.298 209 H GLU 29 H GLU 29 4.523 2.503 5.346 210 HA GLU 29 HA GLU 29 6.699 1.113 6.694 211 HB2 GLU 29 2HB GLU 29 5.822 -0.954 5.612 212 HB3 GLU 29 1HB GLU 29 4.776 -0.220 6.814 213 HG2 GLU 29 2HG GLU 29 3.508 0.826 4.935 214 HG3 GLU 29 1HG GLU 29 4.450 -0.172 3.825 215 H LYS 30 H LYS 30 6.125 2.998 4.179 216 HA LYS 30 HA LYS 30 7.426 3.715 2.492 217 HB2 LYS 30 2HB LYS 30 9.442 1.721 3.519 218 HB3 LYS 30 1HB LYS 30 9.775 2.918 2.273 219 HG2 LYS 30 2HG LYS 30 9.301 4.699 3.912 220 HG3 LYS 30 1HG LYS 30 9.042 3.461 5.142 221 HD2 LYS 30 2HD LYS 30 11.610 3.916 3.614 222 HD3 LYS 30 1HD LYS 30 11.291 4.426 5.271 223 HE2 LYS 30 2HE LYS 30 11.347 1.566 4.281 224 HE3 LYS 30 1HE LYS 30 12.624 2.374 5.176 225 HZ1 LYS 30 3HZ LYS 30 11.070 2.630 7.051 226 HZ2 LYS 30 1HZ LYS 30 11.281 1.020 6.636 227 HZ3 LYS 30 2HZ LYS 30 9.887 1.804 6.200 228 H ALA 31 H ALA 31 5.498 2.025 1.948 229 HA ALA 31 HA ALA 31 6.323 -0.047 0.181 230 HB1 ALA 31 1HB ALA 31 3.970 -0.075 -0.512 231 HB2 ALA 31 2HB ALA 31 3.694 1.427 0.367 232 HB3 ALA 31 3HB ALA 31 4.109 -0.045 1.248 233 H ARG 32 H ARG 32 5.514 0.142 -2.178 234 HA ARG 32 HA ARG 32 6.732 2.560 -3.251 235 HB2 ARG 32 2HB ARG 32 7.485 0.415 -4.172 236 HB3 ARG 32 1HB ARG 32 5.837 0.015 -4.636 237 HG2 ARG 32 2HG ARG 32 7.023 0.730 -6.589 238 HG3 ARG 32 1HG ARG 32 5.855 1.977 -6.166 239 HD2 ARG 32 2HD ARG 32 7.911 3.064 -6.749 240 HD3 ARG 32 1HD ARG 32 7.697 3.214 -5.009 241 HE ARG 32 HE ARG 32 9.295 1.011 -6.019 242 HH11 ARG 32 1HH1 ARG 32 9.297 4.234 -4.558 243 HH12 ARG 32 2HH1 ARG 32 10.874 4.124 -3.944 244 HH21 ARG 32 1HH2 ARG 32 11.513 0.873 -5.171 245 HH22 ARG 32 2HH2 ARG 32 12.160 2.177 -4.311 246 H HIS 33 H HIS 33 3.672 0.869 -3.074 247 HA HIS 33 HA HIS 33 2.287 3.197 -4.082 248 HB2 HIS 33 2HB HIS 33 3.041 1.792 -6.086 249 HB3 HIS 33 1HB HIS 33 2.025 0.504 -5.486 250 HD1 HIS 33 1HD HIS 33 1.832 3.913 -7.138 251 HD2 HIS 33 2HD HIS 33 -0.640 0.716 -6.128 252 HE1 HIS 33 1HE HIS 33 -0.322 4.326 -8.296 253 H GLY 34 H GLY 34 -0.227 2.507 -4.048 254 HA2 GLY 34 2HA GLY 34 -1.064 0.341 -2.473 255 HA3 GLY 34 1HA GLY 34 -0.994 1.814 -1.500 256 H SER 35 H SER 35 -3.390 0.349 -2.404 257 HA SER 35 HA SER 35 -4.919 2.603 -3.225 258 HB2 SER 35 2HB SER 35 -5.613 1.790 -5.477 259 HB3 SER 35 1HB SER 35 -3.915 2.267 -5.405 260 HG SER 35 HG SER 35 -4.232 -0.305 -4.727 261 H CYS 36 H CYS 36 -7.219 2.004 -3.775 262 HA CYS 36 HA CYS 36 -8.270 0.089 -1.977 263 HB2 CYS 36 2HB CYS 36 -9.611 1.426 -4.345 264 HB3 CYS 36 1HB CYS 36 -10.423 0.673 -2.988 265 H ASN 37 H ASN 37 -7.931 -2.030 -2.377 266 HA ASN 37 HA ASN 37 -7.837 -2.982 -5.156 267 HB2 ASN 37 2HB ASN 37 -6.048 -3.638 -3.501 268 HB3 ASN 37 1HB ASN 37 -7.272 -4.553 -2.633 269 HD21 ASN 37 1HD2 ASN 37 -7.985 -6.534 -3.506 270 HD22 ASN 37 2HD2 ASN 37 -7.156 -7.266 -4.837 271 H TYR 38 H TYR 38 -9.744 -3.140 -2.309 272 HA TYR 38 HA TYR 38 -11.465 -5.186 -3.471 273 HB2 TYR 38 2HB TYR 38 -10.741 -5.194 -0.974 274 HB3 TYR 38 1HB TYR 38 -11.877 -3.870 -0.785 275 HD1 TYR 38 1HD TYR 38 -11.864 -7.273 -2.302 276 HD2 TYR 38 2HD TYR 38 -13.967 -4.432 0.049 277 HE1 TYR 38 1HE TYR 38 -13.663 -8.887 -1.973 278 HE2 TYR 38 2HE TYR 38 -15.773 -6.033 0.382 279 HH TYR 38 HH TYR 38 -16.692 -8.099 -0.800 280 H VAL 39 H VAL 39 -13.946 -4.547 -2.726 281 HA VAL 39 HA VAL 39 -14.612 -1.944 -3.858 282 HB VAL 39 HB VAL 39 -16.411 -3.139 -5.206 283 HG11 VAL 39 1HG1 VAL 39 -14.962 -3.888 -7.013 284 HG12 VAL 39 2HG1 VAL 39 -13.587 -3.899 -5.909 285 HG13 VAL 39 3HG1 VAL 39 -14.382 -2.377 -6.311 286 HG21 VAL 39 3HG2 VAL 39 -16.129 -5.535 -5.648 287 HG22 VAL 39 1HG2 VAL 39 -16.461 -5.229 -3.941 288 HG23 VAL 39 2HG2 VAL 39 -14.819 -5.593 -4.466 289 H PHE 40 H PHE 40 -17.375 -2.586 -3.821 290 HA PHE 40 HA PHE 40 -18.322 -2.019 -1.323 291 HB2 PHE 40 2HB PHE 40 -19.636 -1.969 -3.397 292 HB3 PHE 40 1HB PHE 40 -19.579 -3.719 -3.498 293 HD1 PHE 40 1HD PHE 40 -20.936 -0.870 -1.572 294 HD2 PHE 40 2HD PHE 40 -21.185 -5.038 -2.392 295 HE1 PHE 40 1HE PHE 40 -23.056 -0.983 -0.352 296 HE2 PHE 40 2HE PHE 40 -23.301 -5.160 -1.171 297 HZ PHE 40 HZ PHE 40 -24.249 -3.130 -0.148 298 HA PRO 41 HA PRO 41 -19.877 -2.423 0.129 299 HB2 PRO 41 2HB PRO 41 -20.359 -2.956 2.673 300 HB3 PRO 41 1HB PRO 41 -21.136 -3.901 1.396 301 HG2 PRO 41 2HG PRO 41 -18.805 -4.603 3.120 302 HG3 PRO 41 1HG PRO 41 -20.145 -5.631 2.589 303 HD2 PRO 41 2HD PRO 41 -17.610 -5.519 1.417 304 HD3 PRO 41 1HD PRO 41 -19.061 -6.192 0.653 305 H ALA 42 H ALA 42 -16.741 -3.096 0.763 306 HA ALA 42 HA ALA 42 -16.238 -0.519 1.886 307 HB1 ALA 42 1HB ALA 42 -15.035 -1.292 3.876 308 HB2 ALA 42 2HB ALA 42 -15.490 -2.955 3.517 309 HB3 ALA 42 3HB ALA 42 -16.729 -1.777 3.947 310 H HIS 43 H HIS 43 -14.851 -0.000 0.338 311 HA HIS 43 HA HIS 43 -12.994 -1.634 -0.963 312 HB2 HIS 43 2HB HIS 43 -12.829 1.335 -0.371 313 HB3 HIS 43 1HB HIS 43 -11.770 0.478 -1.473 314 HD1 HIS 43 1HD HIS 43 -14.927 2.305 -1.330 315 HD2 HIS 43 2HD HIS 43 -13.148 -0.511 -3.800 316 HE1 HIS 43 1HE HIS 43 -16.156 2.444 -3.523 317 H LYS 44 H LYS 44 -11.122 -2.491 -0.265 318 HA LYS 44 HA LYS 44 -9.967 -1.530 2.269 319 HB2 LYS 44 2HB LYS 44 -9.203 -4.048 0.780 320 HB3 LYS 44 1HB LYS 44 -8.880 -3.611 2.449 321 HG2 LYS 44 2HG LYS 44 -11.587 -4.347 1.310 322 HG3 LYS 44 1HG LYS 44 -10.552 -5.407 2.251 323 HD2 LYS 44 2HD LYS 44 -10.803 -3.919 4.186 324 HD3 LYS 44 1HD LYS 44 -11.839 -2.850 3.224 325 HE2 LYS 44 2HE LYS 44 -13.166 -4.318 4.630 326 HE3 LYS 44 1HE LYS 44 -13.410 -4.716 2.930 327 HZ1 LYS 44 3HZ LYS 44 -13.126 -6.701 4.319 328 HZ2 LYS 44 1HZ LYS 44 -11.630 -6.169 4.808 329 HZ3 LYS 44 2HZ LYS 44 -11.882 -6.618 3.205 330 H CYS 45 H CYS 45 -7.677 -0.968 2.237 331 HA CYS 45 HA CYS 45 -6.707 -0.506 -0.482 332 HB2 CYS 45 2HB CYS 45 -6.922 1.536 0.941 333 HB3 CYS 45 1HB CYS 45 -5.795 0.820 2.088 334 H ILE 46 H ILE 46 -4.915 -1.472 -1.116 335 HA ILE 46 HA ILE 46 -3.501 -3.055 0.898 336 HB ILE 46 HB ILE 46 -3.930 -3.726 -2.043 337 HG12 ILE 46 2HG1 ILE 46 -5.989 -4.067 -0.756 338 HG13 ILE 46 1HG1 ILE 46 -5.300 -5.601 -1.272 339 HG21 ILE 46 1HG2 ILE 46 -1.801 -4.567 -1.319 340 HG22 ILE 46 2HG2 ILE 46 -2.950 -5.918 -1.440 341 HG23 ILE 46 3HG2 ILE 46 -2.535 -5.248 0.131 342 HD11 ILE 46 3HD1 ILE 46 -5.132 -4.416 1.499 343 HD12 ILE 46 1HD1 ILE 46 -4.415 -5.947 0.993 344 HD13 ILE 46 2HD1 ILE 46 -6.166 -5.750 0.990 345 H CYS 47 H CYS 47 -1.285 -2.862 0.902 346 HA CYS 47 HA CYS 47 -0.234 -0.607 -0.587 347 HB2 CYS 47 2HB CYS 47 1.066 -2.309 1.567 348 HB3 CYS 47 1HB CYS 47 1.672 -0.783 0.942 349 H TYR 48 H TYR 48 1.725 -0.859 -1.825 350 HA TYR 48 HA TYR 48 2.221 -3.627 -2.721 351 HB2 TYR 48 2HB TYR 48 2.263 -1.127 -4.389 352 HB3 TYR 48 1HB TYR 48 2.680 -2.739 -4.933 353 HD1 TYR 48 2HD TYR 48 0.890 -4.394 -5.356 354 HD2 TYR 48 1HD TYR 48 -0.004 -0.435 -4.124 355 HE1 TYR 48 2HE TYR 48 -1.429 -4.692 -6.089 356 HE2 TYR 48 1HE TYR 48 -2.309 -0.712 -4.855 357 HH TYR 48 HH TYR 48 -3.514 -2.095 -6.484 358 H PHE 49 H PHE 49 4.296 -4.185 -2.816 359 HA PHE 49 HA PHE 49 6.327 -2.106 -2.423 360 HB2 PHE 49 2HB PHE 49 6.206 -4.959 -1.435 361 HB3 PHE 49 1HB PHE 49 7.698 -4.034 -1.448 362 HD1 PHE 49 2HD PHE 49 4.339 -4.316 0.052 363 HD2 PHE 49 1HD PHE 49 8.117 -2.348 0.165 364 HE1 PHE 49 2HE PHE 49 3.790 -3.367 2.240 365 HE2 PHE 49 1HE PHE 49 7.552 -1.406 2.367 366 HZ PHE 49 HZ PHE 49 5.381 -1.932 3.396 367 HA PRO 50 HA PRO 50 8.064 -3.740 -6.168 368 HB2 PRO 50 2HB PRO 50 10.666 -3.024 -5.950 369 HB3 PRO 50 1HB PRO 50 9.375 -1.857 -6.245 370 HG2 PRO 50 2HG PRO 50 10.875 -2.422 -3.754 371 HG3 PRO 50 1HG PRO 50 10.159 -0.902 -4.311 372 HD2 PRO 50 2HD PRO 50 9.060 -2.677 -2.406 373 HD3 PRO 50 1HD PRO 50 8.225 -1.335 -3.201 374 H CYS 51 H CYS 51 7.927 -5.906 -6.093 375 HA CYS 51 HA CYS 51 10.082 -7.394 -4.800 376 HB2 CYS 51 2HB CYS 51 7.256 -8.203 -5.510 377 HB3 CYS 51 1HB CYS 51 8.490 -9.375 -5.066 Start of MODEL 7 1 H1 GLN 1 1HT GLN 1 10.124 -5.589 -12.621 2 H2 GLN 1 2HT GLN 1 10.314 -7.253 -12.465 3 H3 GLN 1 3HT GLN 1 11.492 -6.215 -11.843 4 HA GLN 1 HA GLN 1 10.075 -7.138 -10.116 5 HB2 GLN 1 2HB GLN 1 9.369 -5.029 -9.058 6 HB3 GLN 1 1HB GLN 1 10.984 -4.893 -9.729 7 HG2 GLN 1 2HG GLN 1 10.190 -3.613 -11.575 8 HG3 GLN 1 1HG GLN 1 8.512 -3.920 -11.139 9 HE21 GLN 1 1HE2 GLN 1 7.625 -2.816 -9.423 10 HE22 GLN 1 2HE2 GLN 1 8.343 -1.405 -8.737 11 H LYS 2 H LYS 2 7.930 -6.774 -9.059 12 HA LYS 2 HA LYS 2 5.687 -6.164 -10.788 13 HB2 LYS 2 2HB LYS 2 4.498 -8.229 -10.040 14 HB3 LYS 2 1HB LYS 2 5.912 -8.613 -11.013 15 HG2 LYS 2 2HG LYS 2 7.179 -9.087 -8.984 16 HG3 LYS 2 1HG LYS 2 5.759 -8.706 -8.014 17 HD2 LYS 2 2HD LYS 2 4.562 -10.571 -8.956 18 HD3 LYS 2 1HD LYS 2 5.883 -10.894 -10.083 19 HE2 LYS 2 2HE LYS 2 6.085 -11.024 -7.075 20 HE3 LYS 2 1HE LYS 2 5.919 -12.418 -8.143 21 HZ1 LYS 2 3HZ LYS 2 8.016 -11.920 -9.138 22 HZ2 LYS 2 1HZ LYS 2 8.239 -11.995 -7.485 23 HZ3 LYS 2 2HZ LYS 2 8.222 -10.497 -8.253 24 H LEU 3 H LEU 3 3.779 -5.712 -9.365 25 HA LEU 3 HA LEU 3 4.778 -4.779 -6.797 26 HB2 LEU 3 2HB LEU 3 2.273 -4.121 -8.281 27 HB3 LEU 3 1HB LEU 3 2.626 -3.499 -6.693 28 HG LEU 3 HG LEU 3 4.170 -2.894 -9.222 29 HD11 LEU 3 1HD1 LEU 3 2.056 -1.733 -9.115 30 HD12 LEU 3 2HD1 LEU 3 3.384 -0.603 -8.852 31 HD13 LEU 3 3HD1 LEU 3 2.422 -1.166 -7.486 32 HD21 LEU 3 3HD2 LEU 3 5.712 -2.983 -7.336 33 HD22 LEU 3 1HD2 LEU 3 4.646 -1.937 -6.393 34 HD23 LEU 3 2HD2 LEU 3 5.452 -1.313 -7.830 35 H CYS 4 H CYS 4 4.664 -6.173 -5.337 36 HA CYS 4 HA CYS 4 2.565 -8.141 -5.156 37 HB2 CYS 4 2HB CYS 4 4.814 -7.486 -3.250 38 HB3 CYS 4 1HB CYS 4 3.749 -8.887 -3.133 39 H GLN 5 H GLN 5 0.823 -8.086 -3.776 40 HA GLN 5 HA GLN 5 0.360 -5.526 -2.511 41 HB2 GLN 5 2HB GLN 5 -1.991 -6.207 -2.329 42 HB3 GLN 5 1HB GLN 5 -1.405 -6.338 -3.968 43 HG2 GLN 5 2HG GLN 5 -1.252 -8.740 -3.772 44 HG3 GLN 5 1HG GLN 5 -1.718 -8.653 -2.072 45 HE21 GLN 5 1HE2 GLN 5 -3.848 -8.135 -1.549 46 HE22 GLN 5 2HE2 GLN 5 -5.118 -8.229 -2.712 47 H ARG 6 H ARG 6 0.355 -5.184 -0.427 48 HA ARG 6 HA ARG 6 0.544 -7.481 1.372 49 HB2 ARG 6 2HB ARG 6 2.777 -6.585 0.976 50 HB3 ARG 6 1HB ARG 6 2.228 -4.983 1.437 51 HG2 ARG 6 2HG ARG 6 1.805 -5.743 3.694 52 HG3 ARG 6 1HG ARG 6 2.280 -7.383 3.262 53 HD2 ARG 6 2HD ARG 6 4.033 -4.932 3.200 54 HD3 ARG 6 1HD ARG 6 4.095 -6.228 4.391 55 HE ARG 6 HE ARG 6 4.408 -7.429 1.939 56 HH11 ARG 6 1HH1 ARG 6 6.162 -5.022 3.842 57 HH12 ARG 6 2HH1 ARG 6 7.682 -5.411 3.187 58 HH21 ARG 6 1HH2 ARG 6 6.504 -7.940 1.002 59 HH22 ARG 6 2HH2 ARG 6 7.880 -7.116 1.541 60 HA PRO 7 HA PRO 7 -2.509 -4.926 3.486 61 HB2 PRO 7 2HB PRO 7 -3.333 -6.887 5.196 62 HB3 PRO 7 1HB PRO 7 -3.952 -6.753 3.552 63 HG2 PRO 7 2HG PRO 7 -1.969 -8.636 4.683 64 HG3 PRO 7 1HG PRO 7 -3.115 -8.873 3.356 65 HD2 PRO 7 2HD PRO 7 -0.385 -8.366 3.094 66 HD3 PRO 7 1HD PRO 7 -1.591 -8.187 1.809 67 H SER 8 H SER 8 -1.642 -3.562 4.917 68 HA SER 8 HA SER 8 0.022 -4.694 7.017 69 HB2 SER 8 2HB SER 8 0.472 -2.160 5.470 70 HB3 SER 8 1HB SER 8 1.444 -2.705 6.837 71 HG SER 8 HG SER 8 2.110 -3.190 4.586 72 H GLY 9 H GLY 9 0.247 -3.372 8.918 73 HA2 GLY 9 2HA GLY 9 -2.190 -2.698 10.069 74 HA3 GLY 9 1HA GLY 9 -0.613 -2.329 10.736 75 H THR 10 H THR 10 0.058 -0.645 8.354 76 HA THR 10 HA THR 10 -0.836 1.829 9.222 77 HB THR 10 HB THR 10 1.035 1.948 7.804 78 HG1 THR 10 1HG THR 10 0.474 3.463 6.294 79 HG21 THR 10 3HG2 THR 10 0.779 -0.152 6.582 80 HG22 THR 10 1HG2 THR 10 1.129 1.174 5.478 81 HG23 THR 10 2HG2 THR 10 -0.519 0.551 5.609 82 H TRP 11 H TRP 11 -2.195 -0.162 6.647 83 HA TRP 11 HA TRP 11 -4.447 1.537 6.332 84 HB2 TRP 11 2HB TRP 11 -4.140 0.237 4.403 85 HB3 TRP 11 1HB TRP 11 -3.762 -1.217 5.322 86 HD1 TRP 11 HD TRP 11 -6.935 1.000 4.658 87 HE1 TRP 11 1HE TRP 11 -8.984 -0.555 4.696 88 HE3 TRP 11 3HE TRP 11 -4.578 -3.418 5.640 89 HZ2 TRP 11 2HZ TRP 11 -9.512 -3.273 5.051 90 HZ3 TRP 11 3HZ TRP 11 -5.918 -5.466 5.788 91 HH2 TRP 11 HH TRP 11 -8.355 -5.397 5.497 92 H SER 12 H SER 12 -6.059 1.741 7.615 93 HA SER 12 HA SER 12 -7.197 -0.479 8.942 94 HB2 SER 12 2HB SER 12 -7.173 0.736 11.190 95 HB3 SER 12 1HB SER 12 -5.642 0.028 10.677 96 HG SER 12 HG SER 12 -5.285 2.224 9.744 97 H GLY 13 H GLY 13 -9.092 -0.209 7.981 98 HA2 GLY 13 2HA GLY 13 -11.195 1.031 8.597 99 HA3 GLY 13 1HA GLY 13 -10.304 2.460 8.082 100 H VAL 14 H VAL 14 -11.548 3.001 6.390 101 HA VAL 14 HA VAL 14 -12.088 0.990 4.342 102 HB VAL 14 HB VAL 14 -13.757 2.551 3.464 103 HG11 VAL 14 1HG1 VAL 14 -14.014 2.248 6.453 104 HG12 VAL 14 2HG1 VAL 14 -14.453 1.036 5.258 105 HG13 VAL 14 3HG1 VAL 14 -15.338 2.562 5.332 106 HG21 VAL 14 3HG2 VAL 14 -12.918 4.415 5.695 107 HG22 VAL 14 1HG2 VAL 14 -14.286 4.663 4.611 108 HG23 VAL 14 2HG2 VAL 14 -12.641 4.675 3.974 109 H CYS 15 H CYS 15 -11.580 1.456 2.137 110 HA CYS 15 HA CYS 15 -9.359 3.303 1.840 111 HB2 CYS 15 2HB CYS 15 -9.233 1.005 0.846 112 HB3 CYS 15 1HB CYS 15 -10.595 1.418 -0.178 113 H GLY 16 H GLY 16 -10.324 5.291 1.969 114 HA2 GLY 16 2HA GLY 16 -12.655 5.945 0.434 115 HA3 GLY 16 1HA GLY 16 -11.649 7.057 1.362 116 H ASN 17 H ASN 17 -9.332 7.109 0.415 117 HA ASN 17 HA ASN 17 -9.573 7.445 -2.484 118 HB2 ASN 17 2HB ASN 17 -8.144 9.238 -0.528 119 HB3 ASN 17 1HB ASN 17 -7.799 9.252 -2.252 120 HD21 ASN 17 1HD2 ASN 17 -8.764 11.358 -0.641 121 HD22 ASN 17 2HD2 ASN 17 -10.295 11.850 -1.242 122 H ASN 18 H ASN 18 -8.182 6.448 -3.640 123 HA ASN 18 HA ASN 18 -6.386 4.530 -2.706 124 HB2 ASN 18 2HB ASN 18 -6.374 6.025 -5.347 125 HB3 ASN 18 1HB ASN 18 -5.364 4.635 -4.998 126 HD21 ASN 18 1HD2 ASN 18 -8.586 5.732 -5.762 127 HD22 ASN 18 2HD2 ASN 18 -9.235 4.168 -6.031 128 H ASN 19 H ASN 19 -5.856 7.816 -3.799 129 HA ASN 19 HA ASN 19 -3.053 7.809 -3.527 130 HB2 ASN 19 2HB ASN 19 -5.051 10.022 -3.770 131 HB3 ASN 19 1HB ASN 19 -3.351 10.367 -3.484 132 HD21 ASN 19 1HD2 ASN 19 -3.192 11.383 -5.467 133 HD22 ASN 19 2HD2 ASN 19 -3.136 10.503 -6.949 134 H ALA 20 H ALA 20 -5.543 8.433 -1.221 135 HA ALA 20 HA ALA 20 -3.886 9.784 0.672 136 HB1 ALA 20 1HB ALA 20 -5.708 9.412 2.254 137 HB2 ALA 20 2HB ALA 20 -6.449 8.251 1.155 138 HB3 ALA 20 3HB ALA 20 -6.369 9.950 0.708 139 H CYS 21 H CYS 21 -5.070 6.420 0.474 140 HA CYS 21 HA CYS 21 -3.434 5.735 2.691 141 HB2 CYS 21 2HB CYS 21 -4.195 3.413 2.290 142 HB3 CYS 21 1HB CYS 21 -5.517 4.565 2.427 143 H LYS 22 H LYS 22 -3.057 5.555 -0.792 144 HA LYS 22 HA LYS 22 -0.812 3.985 -1.152 145 HB2 LYS 22 2HB LYS 22 -2.011 5.245 -2.942 146 HB3 LYS 22 1HB LYS 22 -1.312 6.735 -2.336 147 HG2 LYS 22 2HG LYS 22 0.951 5.756 -2.839 148 HG3 LYS 22 1HG LYS 22 0.117 4.432 -3.651 149 HD2 LYS 22 2HD LYS 22 -0.050 7.371 -4.396 150 HD3 LYS 22 1HD LYS 22 0.826 6.122 -5.261 151 HE2 LYS 22 2HE LYS 22 -1.284 4.987 -5.750 152 HE3 LYS 22 1HE LYS 22 -2.161 6.236 -4.867 153 HZ1 LYS 22 3HZ LYS 22 -2.125 6.553 -7.308 154 HZ2 LYS 22 1HZ LYS 22 -0.466 6.764 -7.248 155 HZ3 LYS 22 2HZ LYS 22 -1.479 7.868 -6.484 156 H ASN 23 H ASN 23 -0.903 7.452 -0.521 157 HA ASN 23 HA ASN 23 1.777 7.940 -0.095 158 HB2 ASN 23 2HB ASN 23 0.040 9.578 -0.592 159 HB3 ASN 23 1HB ASN 23 -0.688 9.285 0.977 160 HD21 ASN 23 1HD2 ASN 23 -0.488 11.271 1.720 161 HD22 ASN 23 2HD2 ASN 23 1.018 12.041 2.027 162 H GLN 24 H GLN 24 -0.870 7.093 2.099 163 HA GLN 24 HA GLN 24 0.572 7.391 4.488 164 HB2 GLN 24 2HB GLN 24 -1.925 7.259 4.219 165 HB3 GLN 24 1HB GLN 24 -1.730 5.523 4.022 166 HG2 GLN 24 2HG GLN 24 -0.665 5.436 6.242 167 HG3 GLN 24 1HG GLN 24 -1.037 7.150 6.447 168 HE21 GLN 24 1HE2 GLN 24 -2.238 3.975 6.318 169 HE22 GLN 24 2HE2 GLN 24 -3.838 4.317 6.854 170 H CYS 25 H CYS 25 0.298 4.630 2.246 171 HA CYS 25 HA CYS 25 1.535 2.770 3.999 172 HB2 CYS 25 2HB CYS 25 1.423 2.847 0.955 173 HB3 CYS 25 1HB CYS 25 2.077 1.493 1.877 174 H ILE 26 H ILE 26 2.656 4.861 1.438 175 HA ILE 26 HA ILE 26 5.401 4.271 1.480 176 HB ILE 26 HB ILE 26 3.988 6.831 0.697 177 HG12 ILE 26 2HG1 ILE 26 4.824 4.567 -1.106 178 HG13 ILE 26 1HG1 ILE 26 3.228 4.650 -0.372 179 HG21 ILE 26 1HG2 ILE 26 6.700 5.764 -0.135 180 HG22 ILE 26 2HG2 ILE 26 6.415 7.154 0.915 181 HG23 ILE 26 3HG2 ILE 26 5.926 7.213 -0.779 182 HD11 ILE 26 3HD1 ILE 26 4.402 6.737 -2.192 183 HD12 ILE 26 1HD1 ILE 26 2.790 6.701 -1.463 184 HD13 ILE 26 2HD1 ILE 26 3.238 5.471 -2.649 185 H ARG 27 H ARG 27 3.462 6.388 3.466 186 HA ARG 27 HA ARG 27 5.818 7.581 4.697 187 HB2 ARG 27 2HB ARG 27 2.898 8.078 5.226 188 HB3 ARG 27 1HB ARG 27 4.214 8.927 6.017 189 HG2 ARG 27 2HG ARG 27 3.568 9.004 3.065 190 HG3 ARG 27 1HG ARG 27 3.190 10.260 4.235 191 HD2 ARG 27 2HD ARG 27 5.141 10.940 3.017 192 HD3 ARG 27 1HD ARG 27 5.641 10.505 4.648 193 HE ARG 27 HE ARG 27 5.909 8.255 3.041 194 HH11 ARG 27 1HH1 ARG 27 7.480 11.417 3.410 195 HH12 ARG 27 2HH1 ARG 27 8.942 10.896 2.710 196 HH21 ARG 27 1HH2 ARG 27 7.928 7.561 2.143 197 HH22 ARG 27 2HH2 ARG 27 9.195 8.702 1.969 198 H LEU 28 H LEU 28 3.807 4.863 5.331 199 HA LEU 28 HA LEU 28 4.645 4.987 8.117 200 HB2 LEU 28 2HB LEU 28 2.304 3.678 6.824 201 HB3 LEU 28 1HB LEU 28 2.975 2.928 8.242 202 HG LEU 28 HG LEU 28 1.066 4.320 8.770 203 HD11 LEU 28 1HD1 LEU 28 2.042 5.611 10.605 204 HD12 LEU 28 2HD1 LEU 28 3.635 5.451 9.875 205 HD13 LEU 28 3HD1 LEU 28 2.788 4.020 10.462 206 HD21 LEU 28 3HD2 LEU 28 1.258 6.033 7.047 207 HD22 LEU 28 1HD2 LEU 28 2.720 6.655 7.808 208 HD23 LEU 28 2HD2 LEU 28 1.170 6.773 8.644 209 H GLU 29 H GLU 29 4.283 2.445 5.627 210 HA GLU 29 HA GLU 29 6.518 1.212 7.024 211 HB2 GLU 29 2HB GLU 29 5.941 -0.907 6.035 212 HB3 GLU 29 1HB GLU 29 4.531 -0.220 6.817 213 HG2 GLU 29 2HG GLU 29 3.584 0.377 4.711 214 HG3 GLU 29 1HG GLU 29 5.063 -0.091 3.865 215 H LYS 30 H LYS 30 5.900 3.133 4.530 216 HA LYS 30 HA LYS 30 7.226 4.065 2.947 217 HB2 LYS 30 2HB LYS 30 9.362 2.157 3.937 218 HB3 LYS 30 1HB LYS 30 9.628 3.529 2.867 219 HG2 LYS 30 2HG LYS 30 9.007 5.076 4.600 220 HG3 LYS 30 1HG LYS 30 8.530 3.754 5.663 221 HD2 LYS 30 2HD LYS 30 10.689 4.566 6.343 222 HD3 LYS 30 1HD LYS 30 10.876 2.960 5.650 223 HE2 LYS 30 2HE LYS 30 11.581 3.994 3.525 224 HE3 LYS 30 1HE LYS 30 11.441 5.580 4.274 225 HZ1 LYS 30 3HZ LYS 30 13.144 4.907 5.880 226 HZ2 LYS 30 1HZ LYS 30 13.716 4.816 4.295 227 HZ3 LYS 30 2HZ LYS 30 13.291 3.415 5.118 228 H ALA 31 H ALA 31 5.478 2.032 2.336 229 HA ALA 31 HA ALA 31 6.533 0.113 0.517 230 HB1 ALA 31 1HB ALA 31 4.334 -0.131 1.597 231 HB2 ALA 31 2HB ALA 31 4.206 -0.205 -0.161 232 HB3 ALA 31 3HB ALA 31 3.754 1.271 0.695 233 H ARG 32 H ARG 32 5.569 0.198 -1.872 234 HA ARG 32 HA ARG 32 6.624 2.692 -2.966 235 HB2 ARG 32 2HB ARG 32 5.794 0.160 -4.371 236 HB3 ARG 32 1HB ARG 32 6.440 1.578 -5.168 237 HG2 ARG 32 2HG ARG 32 7.848 -0.137 -3.168 238 HG3 ARG 32 1HG ARG 32 8.112 -0.178 -4.914 239 HD2 ARG 32 2HD ARG 32 9.885 1.128 -4.176 240 HD3 ARG 32 1HD ARG 32 8.676 2.353 -4.554 241 HE ARG 32 HE ARG 32 8.636 1.395 -1.852 242 HH11 ARG 32 1HH1 ARG 32 9.977 3.849 -4.035 243 HH12 ARG 32 2HH1 ARG 32 10.344 4.944 -2.780 244 HH21 ARG 32 1HH2 ARG 32 9.150 2.919 -0.143 245 HH22 ARG 32 2HH2 ARG 32 9.871 4.411 -0.543 246 H HIS 33 H HIS 33 3.617 0.976 -2.648 247 HA HIS 33 HA HIS 33 2.187 3.239 -3.703 248 HB2 HIS 33 2HB HIS 33 2.946 1.814 -5.696 249 HB3 HIS 33 1HB HIS 33 1.934 0.535 -5.077 250 HD1 HIS 33 1HD HIS 33 1.784 3.853 -6.804 251 HD2 HIS 33 2HD HIS 33 -0.785 0.820 -5.601 252 HE1 HIS 33 1HE HIS 33 -0.382 4.279 -7.981 253 H GLY 34 H GLY 34 -0.265 2.564 -3.632 254 HA2 GLY 34 2HA GLY 34 -1.086 0.388 -2.073 255 HA3 GLY 34 1HA GLY 34 -1.104 1.896 -1.143 256 H SER 35 H SER 35 -3.319 0.220 -2.340 257 HA SER 35 HA SER 35 -4.844 2.447 -3.246 258 HB2 SER 35 2HB SER 35 -5.393 1.516 -5.510 259 HB3 SER 35 1HB SER 35 -3.722 2.052 -5.358 260 HG SER 35 HG SER 35 -4.600 -0.283 -6.130 261 H CYS 36 H CYS 36 -7.090 1.728 -3.927 262 HA CYS 36 HA CYS 36 -8.123 -0.108 -2.045 263 HB2 CYS 36 2HB CYS 36 -9.418 1.034 -4.541 264 HB3 CYS 36 1HB CYS 36 -10.262 0.233 -3.228 265 H ASN 37 H ASN 37 -7.706 -2.125 -2.215 266 HA ASN 37 HA ASN 37 -7.121 -3.355 -4.814 267 HB2 ASN 37 2HB ASN 37 -5.572 -3.721 -2.923 268 HB3 ASN 37 1HB ASN 37 -6.871 -4.495 -2.026 269 HD21 ASN 37 1HD2 ASN 37 -4.561 -4.814 -4.574 270 HD22 ASN 37 2HD2 ASN 37 -4.782 -6.513 -4.821 271 H TYR 38 H TYR 38 -9.415 -3.317 -2.300 272 HA TYR 38 HA TYR 38 -11.075 -5.272 -3.751 273 HB2 TYR 38 2HB TYR 38 -10.376 -5.719 -1.235 274 HB3 TYR 38 1HB TYR 38 -11.493 -4.414 -0.874 275 HD1 TYR 38 1HD TYR 38 -13.928 -4.711 -1.527 276 HD2 TYR 38 2HD TYR 38 -11.169 -7.930 -1.565 277 HE1 TYR 38 1HE TYR 38 -15.770 -6.222 -1.518 278 HE2 TYR 38 2HE TYR 38 -13.038 -9.523 -1.541 279 HH TYR 38 HH TYR 38 -15.421 -9.576 -0.888 280 H VAL 39 H VAL 39 -13.427 -4.645 -3.542 281 HA VAL 39 HA VAL 39 -13.553 -1.797 -4.132 282 HB VAL 39 HB VAL 39 -13.478 -3.470 -6.048 283 HG11 VAL 39 1HG1 VAL 39 -15.523 -4.586 -6.725 284 HG12 VAL 39 2HG1 VAL 39 -16.253 -4.134 -5.185 285 HG13 VAL 39 3HG1 VAL 39 -14.847 -5.197 -5.212 286 HG21 VAL 39 3HG2 VAL 39 -15.882 -1.642 -6.052 287 HG22 VAL 39 1HG2 VAL 39 -15.023 -2.281 -7.444 288 HG23 VAL 39 2HG2 VAL 39 -14.206 -1.158 -6.353 289 H PHE 40 H PHE 40 -16.086 -1.323 -4.283 290 HA PHE 40 HA PHE 40 -17.232 -1.344 -1.790 291 HB2 PHE 40 2HB PHE 40 -17.846 0.085 -3.788 292 HB3 PHE 40 1HB PHE 40 -18.716 -1.293 -4.441 293 HD1 PHE 40 2HD PHE 40 -18.651 1.276 -1.825 294 HD2 PHE 40 1HD PHE 40 -20.855 -1.931 -3.553 295 HE1 PHE 40 2HE PHE 40 -20.640 1.958 -0.556 296 HE2 PHE 40 1HE PHE 40 -22.831 -1.262 -2.291 297 HZ PHE 40 HZ PHE 40 -22.737 0.681 -0.788 298 HA PRO 41 HA PRO 41 -19.391 -1.524 -0.793 299 HB2 PRO 41 2HB PRO 41 -19.905 -3.302 1.421 300 HB3 PRO 41 1HB PRO 41 -21.058 -2.405 0.435 301 HG2 PRO 41 2HG PRO 41 -20.835 -5.128 0.379 302 HG3 PRO 41 1HG PRO 41 -21.398 -4.164 -0.998 303 HD2 PRO 41 2HD PRO 41 -18.670 -5.306 -0.477 304 HD3 PRO 41 1HD PRO 41 -19.611 -5.284 -1.984 305 H ALA 42 H ALA 42 -16.734 -3.586 -0.277 306 HA ALA 42 HA ALA 42 -15.918 -1.825 1.882 307 HB1 ALA 42 1HB ALA 42 -16.667 -3.902 2.888 308 HB2 ALA 42 2HB ALA 42 -14.939 -3.648 3.137 309 HB3 ALA 42 3HB ALA 42 -15.498 -4.791 1.915 310 H HIS 43 H HIS 43 -14.771 -0.747 0.194 311 HA HIS 43 HA HIS 43 -12.592 -1.877 -1.206 312 HB2 HIS 43 2HB HIS 43 -12.834 1.005 -0.256 313 HB3 HIS 43 1HB HIS 43 -11.690 0.352 -1.423 314 HD1 HIS 43 1HD HIS 43 -15.266 1.454 -1.106 315 HD2 HIS 43 2HD HIS 43 -12.629 0.017 -3.968 316 HE1 HIS 43 1HE HIS 43 -16.357 1.908 -3.339 317 H LYS 44 H LYS 44 -10.970 -2.851 -0.223 318 HA LYS 44 HA LYS 44 -9.930 -1.823 2.332 319 HB2 LYS 44 2HB LYS 44 -8.899 -4.232 0.826 320 HB3 LYS 44 1HB LYS 44 -8.732 -3.819 2.529 321 HG2 LYS 44 2HG LYS 44 -11.321 -4.642 1.203 322 HG3 LYS 44 1HG LYS 44 -10.269 -5.726 2.104 323 HD2 LYS 44 2HD LYS 44 -10.638 -4.459 4.112 324 HD3 LYS 44 1HD LYS 44 -11.623 -3.270 3.233 325 HE2 LYS 44 2HE LYS 44 -13.216 -5.035 2.701 326 HE3 LYS 44 1HE LYS 44 -12.209 -6.210 3.542 327 HZ1 LYS 44 3HZ LYS 44 -13.587 -3.887 4.798 328 HZ2 LYS 44 1HZ LYS 44 -12.578 -4.978 5.591 329 HZ3 LYS 44 2HZ LYS 44 -14.024 -5.506 4.934 330 H CYS 45 H CYS 45 -7.783 -0.939 2.386 331 HA CYS 45 HA CYS 45 -6.677 -0.521 -0.285 332 HB2 CYS 45 2HB CYS 45 -7.094 1.536 1.104 333 HB3 CYS 45 1HB CYS 45 -5.923 0.922 2.271 334 H ILE 46 H ILE 46 -4.834 -1.433 -0.792 335 HA ILE 46 HA ILE 46 -3.431 -2.833 1.355 336 HB ILE 46 HB ILE 46 -3.950 -3.873 -1.468 337 HG12 ILE 46 2HG1 ILE 46 -5.976 -3.995 -0.064 338 HG13 ILE 46 1HG1 ILE 46 -5.347 -5.591 -0.454 339 HG21 ILE 46 1HG2 ILE 46 -2.977 -5.968 -0.639 340 HG22 ILE 46 2HG2 ILE 46 -2.561 -5.148 0.861 341 HG23 ILE 46 3HG2 ILE 46 -1.816 -4.635 -0.656 342 HD11 ILE 46 3HD1 ILE 46 -4.377 -5.733 1.791 343 HD12 ILE 46 1HD1 ILE 46 -6.124 -5.491 1.843 344 HD13 ILE 46 2HD1 ILE 46 -5.039 -4.141 2.173 345 H CYS 47 H CYS 47 -1.171 -2.766 1.187 346 HA CYS 47 HA CYS 47 -0.210 -0.572 -0.442 347 HB2 CYS 47 2HB CYS 47 1.210 -2.185 1.698 348 HB3 CYS 47 1HB CYS 47 1.741 -0.654 1.016 349 H TYR 48 H TYR 48 1.820 -0.872 -1.674 350 HA TYR 48 HA TYR 48 2.132 -3.650 -2.594 351 HB2 TYR 48 2HB TYR 48 2.042 -1.188 -4.316 352 HB3 TYR 48 1HB TYR 48 2.519 -2.778 -4.884 353 HD1 TYR 48 1HD TYR 48 -0.296 -0.715 -3.727 354 HD2 TYR 48 2HD TYR 48 0.846 -4.491 -5.307 355 HE1 TYR 48 1HE TYR 48 -2.637 -1.204 -4.217 356 HE2 TYR 48 2HE TYR 48 -1.499 -4.999 -5.800 357 HH TYR 48 HH TYR 48 -3.919 -2.601 -5.699 358 H PHE 49 H PHE 49 4.101 -4.351 -3.134 359 HA PHE 49 HA PHE 49 6.384 -2.570 -2.754 360 HB2 PHE 49 2HB PHE 49 5.945 -5.356 -1.667 361 HB3 PHE 49 1HB PHE 49 7.549 -4.647 -1.797 362 HD1 PHE 49 1HD PHE 49 4.244 -4.291 -0.190 363 HD2 PHE 49 2HD PHE 49 8.320 -3.086 -0.229 364 HE1 PHE 49 1HE PHE 49 3.935 -3.180 1.975 365 HE2 PHE 49 2HE PHE 49 8.020 -1.978 1.934 366 HZ PHE 49 HZ PHE 49 5.823 -2.025 3.039 367 HA PRO 50 HA PRO 50 7.608 -4.338 -6.622 368 HB2 PRO 50 2HB PRO 50 10.151 -3.529 -6.752 369 HB3 PRO 50 1HB PRO 50 8.816 -2.372 -6.775 370 HG2 PRO 50 2HG PRO 50 10.689 -3.054 -4.567 371 HG3 PRO 50 1HG PRO 50 9.909 -1.510 -4.942 372 HD2 PRO 50 2HD PRO 50 9.044 -3.397 -2.992 373 HD3 PRO 50 1HD PRO 50 8.155 -1.991 -3.589 374 H CYS 51 H CYS 51 7.649 -6.534 -6.603 375 HA CYS 51 HA CYS 51 9.966 -7.816 -5.384 376 HB2 CYS 51 2HB CYS 51 7.529 -9.162 -6.534 377 HB3 CYS 51 1HB CYS 51 8.744 -9.871 -5.481 Start of MODEL 8 1 H1 GLN 1 1HT GLN 1 9.020 -5.531 -12.535 2 H2 GLN 1 2HT GLN 1 8.953 -7.184 -12.221 3 H3 GLN 1 3HT GLN 1 10.379 -6.341 -11.918 4 HA GLN 1 HA GLN 1 9.182 -6.815 -9.885 5 HB2 GLN 1 2HB GLN 1 8.989 -3.891 -10.623 6 HB3 GLN 1 1HB GLN 1 8.981 -4.549 -9.001 7 HG2 GLN 1 2HG GLN 1 11.283 -5.391 -9.392 8 HG3 GLN 1 1HG GLN 1 11.263 -4.565 -10.950 9 HE21 GLN 1 1HE2 GLN 1 12.949 -3.216 -10.350 10 HE22 GLN 1 2HE2 GLN 1 12.732 -1.909 -9.239 11 H LYS 2 H LYS 2 7.248 -7.565 -9.333 12 HA LYS 2 HA LYS 2 4.881 -6.380 -10.547 13 HB2 LYS 2 2HB LYS 2 5.237 -8.756 -8.717 14 HB3 LYS 2 1HB LYS 2 3.701 -8.209 -9.362 15 HG2 LYS 2 2HG LYS 2 4.506 -8.689 -11.627 16 HG3 LYS 2 1HG LYS 2 6.024 -9.282 -10.943 17 HD2 LYS 2 2HD LYS 2 4.820 -10.981 -9.693 18 HD3 LYS 2 1HD LYS 2 3.289 -10.362 -10.304 19 HE2 LYS 2 2HE LYS 2 3.955 -10.940 -12.573 20 HE3 LYS 2 1HE LYS 2 5.498 -11.548 -11.973 21 HZ1 LYS 2 3HZ LYS 2 2.854 -12.561 -11.152 22 HZ2 LYS 2 1HZ LYS 2 4.339 -13.217 -10.712 23 HZ3 LYS 2 2HZ LYS 2 3.811 -13.314 -12.316 24 H LEU 3 H LEU 3 3.153 -5.731 -9.102 25 HA LEU 3 HA LEU 3 4.261 -4.628 -6.663 26 HB2 LEU 3 2HB LEU 3 1.691 -4.057 -8.093 27 HB3 LEU 3 1HB LEU 3 2.170 -3.303 -6.596 28 HG LEU 3 HG LEU 3 3.585 -2.976 -9.241 29 HD11 LEU 3 1HD1 LEU 3 1.469 -1.812 -9.186 30 HD12 LEU 3 2HD1 LEU 3 2.796 -0.655 -9.073 31 HD13 LEU 3 3HD1 LEU 3 1.879 -1.087 -7.632 32 HD21 LEU 3 3HD2 LEU 3 4.140 -1.709 -6.551 33 HD22 LEU 3 1HD2 LEU 3 4.918 -1.269 -8.071 34 HD23 LEU 3 2HD2 LEU 3 5.172 -2.870 -7.387 35 H CYS 4 H CYS 4 4.211 -6.030 -5.220 36 HA CYS 4 HA CYS 4 2.032 -7.918 -4.945 37 HB2 CYS 4 2HB CYS 4 3.542 -8.846 -3.107 38 HB3 CYS 4 1HB CYS 4 4.149 -8.932 -4.760 39 H GLN 5 H GLN 5 0.371 -7.461 -3.777 40 HA GLN 5 HA GLN 5 0.457 -5.124 -2.135 41 HB2 GLN 5 2HB GLN 5 -2.008 -5.331 -2.058 42 HB3 GLN 5 1HB GLN 5 -1.333 -5.209 -3.661 43 HG2 GLN 5 2HG GLN 5 -1.623 -7.638 -3.953 44 HG3 GLN 5 1HG GLN 5 -2.362 -7.716 -2.351 45 HE21 GLN 5 1HE2 GLN 5 -4.415 -6.867 -2.056 46 HE22 GLN 5 2HE2 GLN 5 -5.455 -6.443 -3.366 47 H ARG 6 H ARG 6 -0.115 -4.882 -0.097 48 HA ARG 6 HA ARG 6 -0.338 -7.223 1.665 49 HB2 ARG 6 2HB ARG 6 2.041 -6.517 1.707 50 HB3 ARG 6 1HB ARG 6 1.544 -4.867 2.074 51 HG2 ARG 6 2HG ARG 6 0.313 -6.010 4.082 52 HG3 ARG 6 1HG ARG 6 1.493 -7.290 3.777 53 HD2 ARG 6 2HD ARG 6 2.251 -4.413 4.235 54 HD3 ARG 6 1HD ARG 6 2.100 -5.576 5.537 55 HE ARG 6 HE ARG 6 3.831 -6.626 3.629 56 HH11 ARG 6 1HH1 ARG 6 3.709 -3.798 5.762 57 HH12 ARG 6 2HH1 ARG 6 5.373 -3.834 6.141 58 HH21 ARG 6 1HH2 ARG 6 6.202 -6.632 4.157 59 HH22 ARG 6 2HH2 ARG 6 6.775 -5.448 5.239 60 HA PRO 7 HA PRO 7 -3.377 -4.158 3.203 61 HB2 PRO 7 2HB PRO 7 -4.177 -6.282 5.063 62 HB3 PRO 7 1HB PRO 7 -5.142 -5.511 3.802 63 HG2 PRO 7 2HG PRO 7 -4.317 -8.079 3.627 64 HG3 PRO 7 1HG PRO 7 -4.517 -7.043 2.204 65 HD2 PRO 7 2HD PRO 7 -2.009 -7.802 3.660 66 HD3 PRO 7 1HD PRO 7 -2.312 -7.681 1.909 67 H SER 8 H SER 8 -2.257 -2.729 4.474 68 HA SER 8 HA SER 8 -0.476 -3.668 6.485 69 HB2 SER 8 2HB SER 8 0.023 -1.265 6.768 70 HB3 SER 8 1HB SER 8 0.197 -1.831 5.108 71 HG SER 8 HG SER 8 -1.154 -0.388 4.576 72 H GLY 9 H GLY 9 -0.451 -2.835 8.671 73 HA2 GLY 9 2HA GLY 9 -3.056 -2.922 9.882 74 HA3 GLY 9 1HA GLY 9 -1.510 -2.778 10.721 75 H THR 10 H THR 10 -0.761 -0.551 8.914 76 HA THR 10 HA THR 10 -1.804 1.542 10.496 77 HB THR 10 HB THR 10 0.494 1.713 9.706 78 HG1 THR 10 1HG THR 10 -0.180 3.663 10.032 79 HG21 THR 10 3HG2 THR 10 -0.625 1.916 6.897 80 HG22 THR 10 1HG2 THR 10 0.325 0.580 7.550 81 HG23 THR 10 2HG2 THR 10 1.066 2.159 7.349 82 H TRP 11 H TRP 11 -2.410 0.531 7.144 83 HA TRP 11 HA TRP 11 -4.198 2.415 6.295 84 HB2 TRP 11 2HB TRP 11 -3.807 0.880 4.633 85 HB3 TRP 11 1HB TRP 11 -3.783 -0.475 5.748 86 HD1 TRP 11 HD TRP 11 -6.485 1.839 4.115 87 HE1 TRP 11 1HE TRP 11 -8.594 0.405 3.765 88 HE3 TRP 11 3HE TRP 11 -4.814 -2.551 6.070 89 HZ2 TRP 11 2HZ TRP 11 -9.398 -2.205 4.201 90 HZ3 TRP 11 3HZ TRP 11 -6.313 -4.508 6.043 91 HH2 TRP 11 HH TRP 11 -8.554 -4.346 5.131 92 H SER 12 H SER 12 -6.194 3.062 6.745 93 HA SER 12 HA SER 12 -7.600 1.812 8.954 94 HB2 SER 12 2HB SER 12 -7.227 4.303 8.912 95 HB3 SER 12 1HB SER 12 -8.189 4.389 7.441 96 HG SER 12 HG SER 12 -9.033 3.530 9.995 97 H GLY 13 H GLY 13 -9.357 0.637 8.628 98 HA2 GLY 13 2HA GLY 13 -9.829 -0.961 6.575 99 HA3 GLY 13 1HA GLY 13 -11.118 -0.475 7.642 100 H VAL 14 H VAL 14 -11.616 2.116 6.749 101 HA VAL 14 HA VAL 14 -12.850 1.513 4.184 102 HB VAL 14 HB VAL 14 -13.200 3.949 5.962 103 HG11 VAL 14 1HG1 VAL 14 -15.204 4.415 4.635 104 HG12 VAL 14 2HG1 VAL 14 -14.838 3.035 3.600 105 HG13 VAL 14 3HG1 VAL 14 -13.751 4.422 3.633 106 HG21 VAL 14 3HG2 VAL 14 -13.977 1.940 7.071 107 HG22 VAL 14 1HG2 VAL 14 -14.938 1.509 5.655 108 HG23 VAL 14 2HG2 VAL 14 -15.343 2.949 6.588 109 H CYS 15 H CYS 15 -12.206 2.380 2.314 110 HA CYS 15 HA CYS 15 -9.765 3.870 2.193 111 HB2 CYS 15 2HB CYS 15 -10.187 2.289 0.433 112 HB3 CYS 15 1HB CYS 15 -11.737 3.024 0.060 113 H GLY 16 H GLY 16 -9.522 6.007 2.180 114 HA2 GLY 16 2HA GLY 16 -11.932 7.649 1.857 115 HA3 GLY 16 1HA GLY 16 -10.489 8.108 2.767 116 H ASN 17 H ASN 17 -8.498 8.240 1.490 117 HA ASN 17 HA ASN 17 -9.046 9.260 -1.207 118 HB2 ASN 17 2HB ASN 17 -7.127 10.401 0.851 119 HB3 ASN 17 1HB ASN 17 -7.192 10.909 -0.830 120 HD21 ASN 17 1HD2 ASN 17 -8.737 11.043 2.280 121 HD22 ASN 17 2HD2 ASN 17 -9.871 12.272 1.867 122 H ASN 18 H ASN 18 -7.899 8.311 -2.704 123 HA ASN 18 HA ASN 18 -6.397 6.010 -2.158 124 HB2 ASN 18 2HB ASN 18 -6.378 7.642 -4.709 125 HB3 ASN 18 1HB ASN 18 -5.769 6.008 -4.536 126 HD21 ASN 18 1HD2 ASN 18 -8.105 5.217 -2.801 127 HD22 ASN 18 2HD2 ASN 18 -9.412 5.082 -3.899 128 H ASN 19 H ASN 19 -5.343 9.261 -3.046 129 HA ASN 19 HA ASN 19 -2.585 8.517 -3.048 130 HB2 ASN 19 2HB ASN 19 -3.922 11.210 -3.219 131 HB3 ASN 19 1HB ASN 19 -2.177 11.027 -3.194 132 HD21 ASN 19 1HD2 ASN 19 -3.869 12.102 -5.260 133 HD22 ASN 19 2HD2 ASN 19 -3.573 11.161 -6.677 134 H ALA 20 H ALA 20 -4.696 9.089 -0.567 135 HA ALA 20 HA ALA 20 -2.688 10.236 1.199 136 HB1 ALA 20 1HB ALA 20 -5.514 9.368 1.818 137 HB2 ALA 20 2HB ALA 20 -5.017 11.011 1.413 138 HB3 ALA 20 3HB ALA 20 -4.442 10.255 2.900 139 H CYS 21 H CYS 21 -4.575 7.231 0.861 140 HA CYS 21 HA CYS 21 -3.157 5.997 3.002 141 HB2 CYS 21 2HB CYS 21 -4.356 3.947 2.351 142 HB3 CYS 21 1HB CYS 21 -5.449 5.317 2.495 143 H LYS 22 H LYS 22 -2.899 5.998 -0.506 144 HA LYS 22 HA LYS 22 -0.936 4.109 -0.993 145 HB2 LYS 22 2HB LYS 22 -2.089 5.451 -2.698 146 HB3 LYS 22 1HB LYS 22 -1.237 6.891 -2.168 147 HG2 LYS 22 2HG LYS 22 0.878 5.798 -2.914 148 HG3 LYS 22 1HG LYS 22 -0.094 4.473 -3.556 149 HD2 LYS 22 2HD LYS 22 -0.307 7.382 -4.394 150 HD3 LYS 22 1HD LYS 22 0.470 6.097 -5.310 151 HE2 LYS 22 2HE LYS 22 -1.661 4.962 -5.594 152 HE3 LYS 22 1HE LYS 22 -2.462 6.150 -4.568 153 HZ1 LYS 22 3HZ LYS 22 -2.777 6.537 -6.972 154 HZ2 LYS 22 1HZ LYS 22 -1.129 6.828 -7.140 155 HZ3 LYS 22 2HZ LYS 22 -2.088 7.839 -6.186 156 H ASN 23 H ASN 23 -0.530 7.557 -0.237 157 HA ASN 23 HA ASN 23 2.227 7.579 0.060 158 HB2 ASN 23 2HB ASN 23 1.003 9.619 -0.285 159 HB3 ASN 23 1HB ASN 23 0.048 9.352 1.165 160 HD21 ASN 23 1HD2 ASN 23 0.916 9.865 3.154 161 HD22 ASN 23 2HD2 ASN 23 2.380 10.740 3.302 162 H GLN 24 H GLN 24 -0.408 7.061 2.357 163 HA GLN 24 HA GLN 24 1.067 7.052 4.714 164 HB2 GLN 24 2HB GLN 24 -1.436 7.066 4.513 165 HB3 GLN 24 1HB GLN 24 -1.349 5.358 4.113 166 HG2 GLN 24 2HG GLN 24 -0.342 4.898 6.280 167 HG3 GLN 24 1HG GLN 24 -0.440 6.606 6.690 168 HE21 GLN 24 1HE2 GLN 24 -1.601 4.429 8.053 169 HE22 GLN 24 2HE2 GLN 24 -3.300 4.627 8.048 170 H CYS 25 H CYS 25 0.442 4.446 2.384 171 HA CYS 25 HA CYS 25 1.627 2.412 3.939 172 HB2 CYS 25 2HB CYS 25 1.302 2.720 0.947 173 HB3 CYS 25 1HB CYS 25 1.888 1.247 1.724 174 H ILE 26 H ILE 26 2.779 4.456 1.338 175 HA ILE 26 HA ILE 26 5.389 3.485 1.073 176 HB ILE 26 HB ILE 26 4.179 6.175 0.398 177 HG12 ILE 26 2HG1 ILE 26 4.752 3.859 -1.431 178 HG13 ILE 26 1HG1 ILE 26 3.228 4.021 -0.567 179 HG21 ILE 26 1HG2 ILE 26 6.758 4.946 -0.609 180 HG22 ILE 26 2HG2 ILE 26 6.633 6.340 0.464 181 HG23 ILE 26 3HG2 ILE 26 6.031 6.446 -1.190 182 HD11 ILE 26 3HD1 ILE 26 4.351 6.041 -2.484 183 HD12 ILE 26 1HD1 ILE 26 2.816 6.094 -1.606 184 HD13 ILE 26 2HD1 ILE 26 3.079 4.846 -2.833 185 H ARG 27 H ARG 27 4.045 5.858 3.228 186 HA ARG 27 HA ARG 27 6.692 6.648 4.107 187 HB2 ARG 27 2HB ARG 27 4.020 7.454 5.195 188 HB3 ARG 27 1HB ARG 27 5.559 8.233 5.585 189 HG2 ARG 27 2HG ARG 27 4.013 8.262 3.001 190 HG3 ARG 27 1HG ARG 27 4.388 9.621 4.053 191 HD2 ARG 27 2HD ARG 27 6.740 9.455 3.458 192 HD3 ARG 27 1HD ARG 27 6.400 8.012 2.498 193 HE ARG 27 HE ARG 27 4.774 10.115 1.621 194 HH11 ARG 27 1HH1 ARG 27 8.126 8.997 1.445 195 HH12 ARG 27 2HH1 ARG 27 8.489 9.870 0.033 196 HH21 ARG 27 1HH2 ARG 27 5.262 11.296 -0.350 197 HH22 ARG 27 2HH2 ARG 27 6.814 11.190 -1.020 198 H LEU 28 H LEU 28 4.147 4.482 5.165 199 HA LEU 28 HA LEU 28 5.331 4.454 7.817 200 HB2 LEU 28 2HB LEU 28 2.700 3.484 6.772 201 HB3 LEU 28 1HB LEU 28 3.347 2.721 8.195 202 HG LEU 28 HG LEU 28 1.745 4.435 8.796 203 HD11 LEU 28 1HD1 LEU 28 3.061 5.685 10.372 204 HD12 LEU 28 2HD1 LEU 28 4.534 5.281 9.503 205 HD13 LEU 28 3HD1 LEU 28 3.600 4.009 10.294 206 HD21 LEU 28 3HD2 LEU 28 2.185 6.821 8.409 207 HD22 LEU 28 1HD2 LEU 28 1.974 5.949 6.890 208 HD23 LEU 28 2HD2 LEU 28 3.591 6.398 7.431 209 H GLU 29 H GLU 29 4.260 1.958 5.554 210 HA GLU 29 HA GLU 29 6.303 0.342 6.802 211 HB2 GLU 29 2HB GLU 29 5.268 -1.602 5.556 212 HB3 GLU 29 1HB GLU 29 4.319 -0.888 6.841 213 HG2 GLU 29 2HG GLU 29 2.949 0.268 5.213 214 HG3 GLU 29 1HG GLU 29 3.940 -0.381 3.901 215 H LYS 30 H LYS 30 5.899 2.295 4.368 216 HA LYS 30 HA LYS 30 7.143 2.981 2.699 217 HB2 LYS 30 2HB LYS 30 9.251 1.274 4.022 218 HB3 LYS 30 1HB LYS 30 9.580 2.453 2.751 219 HG2 LYS 30 2HG LYS 30 8.880 4.268 4.107 220 HG3 LYS 30 1HG LYS 30 8.156 3.193 5.295 221 HD2 LYS 30 2HD LYS 30 10.384 2.385 5.901 222 HD3 LYS 30 1HD LYS 30 11.099 3.475 4.711 223 HE2 LYS 30 2HE LYS 30 11.176 4.357 7.036 224 HE3 LYS 30 1HE LYS 30 10.312 5.409 5.920 225 HZ1 LYS 30 3HZ LYS 30 8.235 4.687 6.815 226 HZ2 LYS 30 1HZ LYS 30 9.199 5.122 8.104 227 HZ3 LYS 30 2HZ LYS 30 8.939 3.490 7.759 228 H ALA 31 H ALA 31 5.533 1.773 1.640 229 HA ALA 31 HA ALA 31 6.460 -0.451 0.016 230 HB1 ALA 31 1HB ALA 31 4.140 -0.443 -0.827 231 HB2 ALA 31 2HB ALA 31 3.804 0.995 0.136 232 HB3 ALA 31 3HB ALA 31 4.190 -0.529 0.935 233 H ARG 32 H ARG 32 5.518 -0.046 -2.414 234 HA ARG 32 HA ARG 32 6.850 2.420 -3.287 235 HB2 ARG 32 2HB ARG 32 6.081 -0.076 -4.786 236 HB3 ARG 32 1HB ARG 32 6.667 1.371 -5.579 237 HG2 ARG 32 2HG ARG 32 8.181 -0.244 -3.547 238 HG3 ARG 32 1HG ARG 32 8.398 -0.337 -5.296 239 HD2 ARG 32 2HD ARG 32 8.990 2.101 -5.250 240 HD3 ARG 32 1HD ARG 32 8.948 2.016 -3.489 241 HE ARG 32 HE ARG 32 10.618 0.049 -4.725 242 HH11 ARG 32 1HH1 ARG 32 10.556 3.371 -3.484 243 HH12 ARG 32 2HH1 ARG 32 12.233 3.437 -3.221 244 HH21 ARG 32 1HH2 ARG 32 12.943 0.183 -4.377 245 HH22 ARG 32 2HH2 ARG 32 13.608 1.620 -3.760 246 H HIS 33 H HIS 33 3.766 0.870 -3.082 247 HA HIS 33 HA HIS 33 2.514 3.171 -4.260 248 HB2 HIS 33 2HB HIS 33 3.173 1.718 -6.178 249 HB3 HIS 33 1HB HIS 33 2.254 0.399 -5.494 250 HD1 HIS 33 1HD HIS 33 1.569 3.978 -6.643 251 HD2 HIS 33 2HD HIS 33 -0.156 0.203 -6.624 252 HE1 HIS 33 1HE HIS 33 -0.611 4.202 -7.856 253 H GLY 34 H GLY 34 -0.004 2.622 -4.241 254 HA2 GLY 34 2HA GLY 34 -0.927 0.692 -2.380 255 HA3 GLY 34 1HA GLY 34 -0.931 2.318 -1.721 256 H SER 35 H SER 35 -3.168 0.507 -2.691 257 HA SER 35 HA SER 35 -4.599 2.586 -4.099 258 HB2 SER 35 2HB SER 35 -4.081 -0.086 -5.406 259 HB3 SER 35 1HB SER 35 -5.296 1.069 -5.946 260 HG SER 35 HG SER 35 -2.869 2.208 -5.596 261 H CYS 36 H CYS 36 -6.867 2.213 -4.155 262 HA CYS 36 HA CYS 36 -7.695 0.361 -2.112 263 HB2 CYS 36 2HB CYS 36 -9.281 2.494 -3.571 264 HB3 CYS 36 1HB CYS 36 -9.840 1.513 -2.211 265 H ASN 37 H ASN 37 -7.530 -1.487 -2.856 266 HA ASN 37 HA ASN 37 -8.351 -2.308 -5.492 267 HB2 ASN 37 2HB ASN 37 -6.339 -3.227 -4.340 268 HB3 ASN 37 1HB ASN 37 -7.371 -3.863 -3.079 269 HD21 ASN 37 1HD2 ASN 37 -8.149 -4.018 -6.553 270 HD22 ASN 37 2HD2 ASN 37 -7.998 -5.725 -6.638 271 H TYR 38 H TYR 38 -10.330 -3.138 -5.949 272 HA TYR 38 HA TYR 38 -12.247 -3.170 -3.816 273 HB2 TYR 38 2HB TYR 38 -12.847 -2.365 -6.143 274 HB3 TYR 38 1HB TYR 38 -12.737 -4.036 -6.683 275 HD1 TYR 38 2HD TYR 38 -14.312 -5.756 -5.611 276 HD2 TYR 38 1HD TYR 38 -14.809 -1.561 -5.117 277 HE1 TYR 38 2HE TYR 38 -16.600 -6.126 -4.873 278 HE2 TYR 38 1HE TYR 38 -17.115 -1.925 -4.377 279 HH TYR 38 HH TYR 38 -18.267 -4.914 -3.450 280 H VAL 39 H VAL 39 -12.257 -4.717 -2.527 281 HA VAL 39 HA VAL 39 -12.234 -7.455 -3.519 282 HB VAL 39 HB VAL 39 -11.221 -8.125 -1.324 283 HG11 VAL 39 1HG1 VAL 39 -8.921 -7.382 -1.769 284 HG12 VAL 39 2HG1 VAL 39 -9.543 -6.174 -2.893 285 HG13 VAL 39 3HG1 VAL 39 -9.753 -7.889 -3.240 286 HG21 VAL 39 3HG2 VAL 39 -10.812 -5.159 -0.917 287 HG22 VAL 39 1HG2 VAL 39 -10.158 -6.437 0.108 288 HG23 VAL 39 2HG2 VAL 39 -11.902 -6.191 0.008 289 H PHE 40 H PHE 40 -13.197 -8.630 -1.202 290 HA PHE 40 HA PHE 40 -15.795 -7.508 -1.234 291 HB2 PHE 40 2HB PHE 40 -15.409 -9.973 -1.090 292 HB3 PHE 40 1HB PHE 40 -14.730 -9.733 0.513 293 HD1 PHE 40 1HD PHE 40 -17.846 -9.095 -1.416 294 HD2 PHE 40 2HD PHE 40 -16.095 -9.956 2.362 295 HE1 PHE 40 1HE PHE 40 -20.082 -9.348 -0.444 296 HE2 PHE 40 2HE PHE 40 -18.332 -10.206 3.338 297 HZ PHE 40 HZ PHE 40 -20.328 -9.906 1.937 298 HA PRO 41 HA PRO 41 -17.268 -6.651 -0.559 299 HB2 PRO 41 2HB PRO 41 -18.944 -5.205 0.866 300 HB3 PRO 41 1HB PRO 41 -18.518 -6.844 1.374 301 HG2 PRO 41 2HG PRO 41 -17.768 -4.262 2.592 302 HG3 PRO 41 1HG PRO 41 -17.770 -5.878 3.315 303 HD2 PRO 41 2HD PRO 41 -15.557 -4.399 2.107 304 HD3 PRO 41 1HD PRO 41 -15.507 -5.907 3.049 305 H ALA 42 H ALA 42 -14.963 -4.435 -0.343 306 HA ALA 42 HA ALA 42 -16.220 -2.405 -1.908 307 HB1 ALA 42 1HB ALA 42 -17.031 -1.749 0.305 308 HB2 ALA 42 2HB ALA 42 -15.877 -0.566 -0.316 309 HB3 ALA 42 3HB ALA 42 -15.376 -1.728 0.910 310 H HIS 43 H HIS 43 -14.583 -0.443 -1.946 311 HA HIS 43 HA HIS 43 -12.029 -1.432 -2.795 312 HB2 HIS 43 2HB HIS 43 -13.086 1.394 -2.468 313 HB3 HIS 43 1HB HIS 43 -11.485 1.010 -3.074 314 HD1 HIS 43 1HD HIS 43 -14.908 1.566 -4.225 315 HD2 HIS 43 2HD HIS 43 -11.523 -0.466 -5.510 316 HE1 HIS 43 1HE HIS 43 -15.262 1.117 -6.679 317 H LYS 44 H LYS 44 -10.505 -1.981 -1.394 318 HA LYS 44 HA LYS 44 -10.284 -0.371 1.049 319 HB2 LYS 44 2HB LYS 44 -9.632 -3.316 0.717 320 HB3 LYS 44 1HB LYS 44 -9.529 -2.370 2.206 321 HG2 LYS 44 2HG LYS 44 -11.930 -2.020 2.200 322 HG3 LYS 44 1HG LYS 44 -12.082 -2.846 0.658 323 HD2 LYS 44 2HD LYS 44 -12.796 -4.363 2.347 324 HD3 LYS 44 1HD LYS 44 -11.211 -4.911 1.809 325 HE2 LYS 44 2HE LYS 44 -11.430 -5.027 4.221 326 HE3 LYS 44 1HE LYS 44 -10.180 -3.887 3.750 327 HZ1 LYS 44 3HZ LYS 44 -12.961 -3.165 4.525 328 HZ2 LYS 44 1HZ LYS 44 -11.757 -2.052 4.200 329 HZ3 LYS 44 2HZ LYS 44 -11.662 -3.052 5.553 330 H CYS 45 H CYS 45 -8.218 0.345 1.575 331 HA CYS 45 HA CYS 45 -6.477 0.433 -0.718 332 HB2 CYS 45 2HB CYS 45 -7.064 2.411 0.820 333 HB3 CYS 45 1HB CYS 45 -5.901 1.696 1.936 334 H ILE 46 H ILE 46 -5.054 -0.940 -1.095 335 HA ILE 46 HA ILE 46 -3.859 -2.385 1.150 336 HB ILE 46 HB ILE 46 -3.947 -3.320 -1.745 337 HG12 ILE 46 2HG1 ILE 46 -6.278 -3.137 -0.983 338 HG13 ILE 46 1HG1 ILE 46 -5.776 -4.817 -1.162 339 HG21 ILE 46 1HG2 ILE 46 -3.523 -4.762 0.855 340 HG22 ILE 46 2HG2 ILE 46 -2.264 -4.336 -0.295 341 HG23 ILE 46 3HG2 ILE 46 -3.521 -5.511 -0.736 342 HD11 ILE 46 3HD1 ILE 46 -5.532 -5.005 1.264 343 HD12 ILE 46 1HD1 ILE 46 -7.163 -4.494 0.822 344 HD13 ILE 46 2HD1 ILE 46 -6.010 -3.316 1.445 345 H CYS 47 H CYS 47 -1.598 -2.412 1.179 346 HA CYS 47 HA CYS 47 -0.322 -0.308 -0.323 347 HB2 CYS 47 2HB CYS 47 0.780 -2.239 1.718 348 HB3 CYS 47 1HB CYS 47 1.529 -0.738 1.179 349 H TYR 48 H TYR 48 1.359 -0.651 -1.781 350 HA TYR 48 HA TYR 48 1.582 -3.412 -2.722 351 HB2 TYR 48 2HB TYR 48 1.305 -0.860 -4.263 352 HB3 TYR 48 1HB TYR 48 1.999 -2.292 -5.008 353 HD1 TYR 48 1HD TYR 48 -1.080 -0.870 -3.483 354 HD2 TYR 48 2HD TYR 48 0.542 -4.066 -5.776 355 HE1 TYR 48 1HE TYR 48 -3.345 -1.630 -4.036 356 HE2 TYR 48 2HE TYR 48 -1.698 -4.817 -6.329 357 HH TYR 48 HH TYR 48 -3.943 -4.673 -5.430 358 H PHE 49 H PHE 49 3.471 -4.221 -2.530 359 HA PHE 49 HA PHE 49 5.819 -2.521 -2.306 360 HB2 PHE 49 2HB PHE 49 5.166 -5.329 -1.435 361 HB3 PHE 49 1HB PHE 49 6.826 -4.761 -1.496 362 HD1 PHE 49 2HD PHE 49 7.590 -3.010 -0.014 363 HD2 PHE 49 1HD PHE 49 3.625 -4.586 0.323 364 HE1 PHE 49 2HE PHE 49 7.366 -2.010 2.206 365 HE2 PHE 49 1HE PHE 49 3.431 -3.565 2.520 366 HZ PHE 49 HZ PHE 49 5.282 -2.293 3.469 367 HA PRO 50 HA PRO 50 7.272 -4.315 -6.120 368 HB2 PRO 50 2HB PRO 50 9.924 -3.987 -5.926 369 HB3 PRO 50 1HB PRO 50 8.830 -2.607 -6.060 370 HG2 PRO 50 2HG PRO 50 10.272 -3.651 -3.683 371 HG3 PRO 50 1HG PRO 50 9.829 -1.985 -4.088 372 HD2 PRO 50 2HD PRO 50 8.449 -3.711 -2.319 373 HD3 PRO 50 1HD PRO 50 7.868 -2.164 -2.948 374 H CYS 51 H CYS 51 7.338 -6.377 -6.648 375 HA CYS 51 HA CYS 51 9.189 -8.150 -5.275 376 HB2 CYS 51 2HB CYS 51 6.288 -8.679 -5.945 377 HB3 CYS 51 1HB CYS 51 7.433 -9.978 -5.640 Start of MODEL 9 1 H1 GLN 1 1HT GLN 1 9.582 -3.223 -12.221 2 H2 GLN 1 2HT GLN 1 9.573 -4.802 -12.830 3 H3 GLN 1 3HT GLN 1 10.970 -4.201 -12.111 4 HA GLN 1 HA GLN 1 9.781 -5.728 -10.683 5 HB2 GLN 1 2HB GLN 1 9.547 -2.854 -9.751 6 HB3 GLN 1 1HB GLN 1 9.499 -4.267 -8.710 7 HG2 GLN 1 2HG GLN 1 11.807 -4.791 -9.331 8 HG3 GLN 1 1HG GLN 1 11.848 -3.356 -10.357 9 HE21 GLN 1 1HE2 GLN 1 11.837 -4.558 -7.080 10 HE22 GLN 1 2HE2 GLN 1 12.289 -3.081 -6.346 11 H LYS 2 H LYS 2 7.856 -6.517 -9.971 12 HA LYS 2 HA LYS 2 5.505 -5.175 -11.045 13 HB2 LYS 2 2HB LYS 2 5.876 -7.943 -9.863 14 HB3 LYS 2 1HB LYS 2 4.383 -7.320 -10.555 15 HG2 LYS 2 2HG LYS 2 5.377 -7.191 -12.737 16 HG3 LYS 2 1HG LYS 2 6.954 -7.613 -12.088 17 HD2 LYS 2 2HD LYS 2 6.113 -9.569 -13.129 18 HD3 LYS 2 1HD LYS 2 5.960 -9.829 -11.400 19 HE2 LYS 2 2HE LYS 2 3.702 -8.964 -13.221 20 HE3 LYS 2 1HE LYS 2 4.023 -10.627 -12.766 21 HZ1 LYS 2 3HZ LYS 2 3.073 -8.412 -11.033 22 HZ2 LYS 2 1HZ LYS 2 3.666 -9.868 -10.403 23 HZ3 LYS 2 2HZ LYS 2 2.335 -9.860 -11.399 24 H LEU 3 H LEU 3 3.556 -5.532 -9.424 25 HA LEU 3 HA LEU 3 4.522 -4.739 -6.771 26 HB2 LEU 3 2HB LEU 3 2.022 -3.871 -8.214 27 HB3 LEU 3 1HB LEU 3 2.438 -3.453 -6.568 28 HG LEU 3 HG LEU 3 4.009 -2.613 -9.006 29 HD11 LEU 3 1HD1 LEU 3 2.098 -1.064 -7.269 30 HD12 LEU 3 2HD1 LEU 3 1.825 -1.555 -8.941 31 HD13 LEU 3 3HD1 LEU 3 3.095 -0.393 -8.558 32 HD21 LEU 3 3HD2 LEU 3 4.249 -1.807 -6.102 33 HD22 LEU 3 1HD2 LEU 3 5.150 -1.098 -7.442 34 HD23 LEU 3 2HD2 LEU 3 5.406 -2.785 -7.008 35 H CYS 4 H CYS 4 3.895 -5.943 -5.144 36 HA CYS 4 HA CYS 4 1.676 -7.839 -5.530 37 HB2 CYS 4 2HB CYS 4 3.908 -7.851 -3.481 38 HB3 CYS 4 1HB CYS 4 2.671 -9.088 -3.651 39 H GLN 5 H GLN 5 -0.087 -7.627 -4.218 40 HA GLN 5 HA GLN 5 -0.011 -5.277 -2.532 41 HB2 GLN 5 2HB GLN 5 -2.487 -5.387 -2.547 42 HB3 GLN 5 1HB GLN 5 -1.750 -5.159 -4.116 43 HG2 GLN 5 2HG GLN 5 -2.132 -7.491 -4.654 44 HG3 GLN 5 1HG GLN 5 -2.829 -7.744 -3.051 45 HE21 GLN 5 1HE2 GLN 5 -4.811 -6.897 -2.579 46 HE22 GLN 5 2HE2 GLN 5 -5.901 -6.339 -3.795 47 H ARG 6 H ARG 6 -0.383 -5.204 -0.490 48 HA ARG 6 HA ARG 6 -0.874 -7.662 1.003 49 HB2 ARG 6 2HB ARG 6 1.515 -7.446 0.920 50 HB3 ARG 6 1HB ARG 6 1.425 -5.735 1.296 51 HG2 ARG 6 2HG ARG 6 0.561 -6.305 3.535 52 HG3 ARG 6 1HG ARG 6 0.756 -8.015 3.145 53 HD2 ARG 6 2HD ARG 6 3.126 -7.734 2.876 54 HD3 ARG 6 1HD ARG 6 2.983 -5.991 3.073 55 HE ARG 6 HE ARG 6 1.915 -7.248 5.322 56 HH11 ARG 6 1HH1 ARG 6 5.065 -6.728 3.783 57 HH12 ARG 6 2HH1 ARG 6 5.937 -6.737 5.237 58 HH21 ARG 6 1HH2 ARG 6 3.148 -7.317 7.350 59 HH22 ARG 6 2HH2 ARG 6 4.834 -7.124 7.255 60 HA PRO 7 HA PRO 7 -3.477 -4.561 3.099 61 HB2 PRO 7 2HB PRO 7 -4.041 -6.885 4.842 62 HB3 PRO 7 1HB PRO 7 -5.179 -5.865 3.957 63 HG2 PRO 7 2HG PRO 7 -4.692 -8.377 3.178 64 HG3 PRO 7 1HG PRO 7 -4.944 -7.082 1.995 65 HD2 PRO 7 2HD PRO 7 -2.380 -8.334 2.907 66 HD3 PRO 7 1HD PRO 7 -2.896 -7.864 1.271 67 H SER 8 H SER 8 -2.836 -3.320 4.788 68 HA SER 8 HA SER 8 -0.733 -4.389 6.520 69 HB2 SER 8 2HB SER 8 -1.080 -1.625 5.389 70 HB3 SER 8 1HB SER 8 0.201 -2.114 6.493 71 HG SER 8 HG SER 8 0.384 -2.127 4.038 72 H GLY 9 H GLY 9 -0.546 -3.289 8.632 73 HA2 GLY 9 2HA GLY 9 -3.161 -2.994 9.818 74 HA3 GLY 9 1HA GLY 9 -1.633 -3.077 10.673 75 H THR 10 H THR 10 -0.816 -0.935 8.546 76 HA THR 10 HA THR 10 -1.178 1.331 10.190 77 HB THR 10 HB THR 10 -0.233 2.428 8.087 78 HG1 THR 10 1HG THR 10 0.744 0.449 6.810 79 HG21 THR 10 3HG2 THR 10 1.196 1.825 9.934 80 HG22 THR 10 1HG2 THR 10 1.990 1.320 8.447 81 HG23 THR 10 2HG2 THR 10 1.168 0.131 9.470 82 H TRP 11 H TRP 11 -2.424 0.274 7.141 83 HA TRP 11 HA TRP 11 -4.401 2.246 6.770 84 HB2 TRP 11 2HB TRP 11 -4.082 1.103 4.779 85 HB3 TRP 11 1HB TRP 11 -3.868 -0.447 5.583 86 HD1 TRP 11 HD TRP 11 -6.781 1.972 4.640 87 HE1 TRP 11 1HE TRP 11 -8.920 0.519 4.374 88 HE3 TRP 11 3HE TRP 11 -4.858 -2.587 5.893 89 HZ2 TRP 11 2HZ TRP 11 -9.635 -2.148 4.630 90 HZ3 TRP 11 3HZ TRP 11 -6.328 -4.553 5.836 91 HH2 TRP 11 HH TRP 11 -8.676 -4.339 5.220 92 H SER 12 H SER 12 -6.530 2.379 7.392 93 HA SER 12 HA SER 12 -7.672 0.230 8.961 94 HB2 SER 12 2HB SER 12 -6.449 1.694 10.549 95 HB3 SER 12 1HB SER 12 -7.370 3.074 9.965 96 HG SER 12 HG SER 12 -7.978 1.636 11.937 97 H GLY 13 H GLY 13 -9.644 -0.098 7.987 98 HA2 GLY 13 2HA GLY 13 -11.895 0.630 7.921 99 HA3 GLY 13 1HA GLY 13 -11.333 2.264 7.642 100 H VAL 14 H VAL 14 -12.173 2.832 5.815 101 HA VAL 14 HA VAL 14 -12.192 0.991 3.529 102 HB VAL 14 HB VAL 14 -14.389 1.830 4.443 103 HG11 VAL 14 1HG1 VAL 14 -15.119 4.113 3.981 104 HG12 VAL 14 2HG1 VAL 14 -13.476 4.511 3.479 105 HG13 VAL 14 3HG1 VAL 14 -13.793 4.021 5.142 106 HG21 VAL 14 3HG2 VAL 14 -15.422 2.398 2.280 107 HG22 VAL 14 1HG2 VAL 14 -14.301 1.043 2.138 108 HG23 VAL 14 2HG2 VAL 14 -13.821 2.650 1.588 109 H CYS 15 H CYS 15 -11.992 2.216 1.384 110 HA CYS 15 HA CYS 15 -9.568 3.559 1.170 111 HB2 CYS 15 2HB CYS 15 -10.442 2.394 -0.710 112 HB3 CYS 15 1HB CYS 15 -11.914 3.354 -0.706 113 H GLY 16 H GLY 16 -9.069 5.526 1.856 114 HA2 GLY 16 2HA GLY 16 -11.010 7.654 1.963 115 HA3 GLY 16 1HA GLY 16 -9.282 7.795 2.312 116 H ASN 17 H ASN 17 -7.813 7.726 0.505 117 HA ASN 17 HA ASN 17 -8.894 8.206 -2.144 118 HB2 ASN 17 2HB ASN 17 -6.993 10.112 -0.724 119 HB3 ASN 17 1HB ASN 17 -7.171 10.077 -2.468 120 HD21 ASN 17 1HD2 ASN 17 -8.628 10.962 0.549 121 HD22 ASN 17 2HD2 ASN 17 -9.896 11.920 -0.095 122 H ASN 18 H ASN 18 -7.586 7.382 -3.697 123 HA ASN 18 HA ASN 18 -5.967 5.229 -3.139 124 HB2 ASN 18 2HB ASN 18 -6.104 6.970 -5.598 125 HB3 ASN 18 1HB ASN 18 -5.133 5.513 -5.531 126 HD21 ASN 18 1HD2 ASN 18 -6.132 3.540 -5.760 127 HD22 ASN 18 2HD2 ASN 18 -7.821 3.387 -6.074 128 H ASN 19 H ASN 19 -4.849 8.453 -4.154 129 HA ASN 19 HA ASN 19 -2.131 7.692 -3.866 130 HB2 ASN 19 2HB ASN 19 -1.530 10.044 -4.282 131 HB3 ASN 19 1HB ASN 19 -2.679 9.466 -5.469 132 HD21 ASN 19 1HD2 ASN 19 -2.044 12.147 -4.721 133 HD22 ASN 19 2HD2 ASN 19 -3.514 12.883 -4.165 134 H ALA 20 H ALA 20 -4.427 9.158 -1.778 135 HA ALA 20 HA ALA 20 -2.619 10.151 0.144 136 HB1 ALA 20 1HB ALA 20 -4.538 10.331 1.622 137 HB2 ALA 20 2HB ALA 20 -5.479 9.297 0.548 138 HB3 ALA 20 3HB ALA 20 -4.956 10.892 0.001 139 H CYS 21 H CYS 21 -4.466 7.066 0.007 140 HA CYS 21 HA CYS 21 -3.050 6.284 2.322 141 HB2 CYS 21 2HB CYS 21 -4.156 4.016 2.036 142 HB3 CYS 21 1HB CYS 21 -5.208 5.391 2.314 143 H LYS 22 H LYS 22 -2.471 5.927 -1.043 144 HA LYS 22 HA LYS 22 -0.471 3.991 -1.031 145 HB2 LYS 22 2HB LYS 22 -1.245 5.085 -3.098 146 HB3 LYS 22 1HB LYS 22 -0.595 6.618 -2.539 147 HG2 LYS 22 2HG LYS 22 1.659 5.808 -2.750 148 HG3 LYS 22 1HG LYS 22 1.074 4.182 -3.109 149 HD2 LYS 22 2HD LYS 22 1.811 5.306 -5.131 150 HD3 LYS 22 1HD LYS 22 0.082 4.988 -5.186 151 HE2 LYS 22 2HE LYS 22 0.545 7.185 -6.065 152 HE3 LYS 22 1HE LYS 22 -0.335 7.338 -4.553 153 HZ1 LYS 22 3HZ LYS 22 1.710 7.963 -3.442 154 HZ2 LYS 22 1HZ LYS 22 1.478 8.908 -4.788 155 HZ3 LYS 22 2HZ LYS 22 2.613 7.693 -4.845 156 H ASN 23 H ASN 23 -0.239 7.483 -0.506 157 HA ASN 23 HA ASN 23 2.423 7.592 0.268 158 HB2 ASN 23 2HB ASN 23 1.383 9.619 -0.338 159 HB3 ASN 23 1HB ASN 23 0.056 9.375 0.792 160 HD21 ASN 23 1HD2 ASN 23 0.275 10.036 2.847 161 HD22 ASN 23 2HD2 ASN 23 1.639 10.887 3.442 162 H GLN 24 H GLN 24 -0.507 7.140 2.172 163 HA GLN 24 HA GLN 24 0.613 7.176 4.702 164 HB2 GLN 24 2HB GLN 24 -1.790 7.222 4.374 165 HB3 GLN 24 1HB GLN 24 -1.739 5.643 3.618 166 HG2 GLN 24 2HG GLN 24 -0.802 5.757 6.410 167 HG3 GLN 24 1HG GLN 24 -2.516 6.065 6.151 168 HE21 GLN 24 1HE2 GLN 24 0.027 3.680 5.972 169 HE22 GLN 24 2HE2 GLN 24 -0.995 2.329 5.713 170 H CYS 25 H CYS 25 0.483 4.508 2.378 171 HA CYS 25 HA CYS 25 1.528 2.568 4.182 172 HB2 CYS 25 2HB CYS 25 1.488 2.713 1.155 173 HB3 CYS 25 1HB CYS 25 2.042 1.289 2.047 174 H ILE 26 H ILE 26 2.914 4.535 1.616 175 HA ILE 26 HA ILE 26 5.587 3.766 1.762 176 HB ILE 26 HB ILE 26 4.398 6.441 0.961 177 HG12 ILE 26 2HG1 ILE 26 5.257 4.175 -0.825 178 HG13 ILE 26 1HG1 ILE 26 3.628 4.281 -0.173 179 HG21 ILE 26 1HG2 ILE 26 6.821 6.624 1.365 180 HG22 ILE 26 2HG2 ILE 26 6.459 6.750 -0.357 181 HG23 ILE 26 3HG2 ILE 26 7.104 5.247 0.301 182 HD11 ILE 26 3HD1 ILE 26 3.791 5.137 -2.425 183 HD12 ILE 26 1HD1 ILE 26 4.939 6.379 -1.883 184 HD13 ILE 26 2HD1 ILE 26 3.271 6.337 -1.249 185 H ARG 27 H ARG 27 3.801 6.183 3.559 186 HA ARG 27 HA ARG 27 6.067 7.248 4.887 187 HB2 ARG 27 2HB ARG 27 3.134 7.492 5.483 188 HB3 ARG 27 1HB ARG 27 4.373 8.270 6.446 189 HG2 ARG 27 2HG ARG 27 3.763 8.760 3.538 190 HG3 ARG 27 1HG ARG 27 3.439 9.845 4.890 191 HD2 ARG 27 2HD ARG 27 6.130 9.000 3.826 192 HD3 ARG 27 1HD ARG 27 5.406 10.600 3.767 193 HE ARG 27 HE ARG 27 5.519 9.915 6.436 194 HH11 ARG 27 1HH1 ARG 27 7.829 10.465 3.843 195 HH12 ARG 27 2HH1 ARG 27 9.105 10.916 4.865 196 HH21 ARG 27 1HH2 ARG 27 7.235 10.484 7.856 197 HH22 ARG 27 2HH2 ARG 27 8.761 10.924 7.238 198 H LEU 28 H LEU 28 3.996 4.527 5.585 199 HA LEU 28 HA LEU 28 4.995 4.678 8.306 200 HB2 LEU 28 2HB LEU 28 2.560 3.256 7.233 201 HB3 LEU 28 1HB LEU 28 3.117 3.147 8.886 202 HG LEU 28 HG LEU 28 2.327 5.733 7.544 203 HD11 LEU 28 1HD1 LEU 28 0.783 4.029 9.480 204 HD12 LEU 28 2HD1 LEU 28 0.408 4.303 7.772 205 HD13 LEU 28 3HD1 LEU 28 0.324 5.635 8.913 206 HD21 LEU 28 3HD2 LEU 28 2.321 6.608 9.852 207 HD22 LEU 28 1HD2 LEU 28 3.923 6.081 9.336 208 HD23 LEU 28 2HD2 LEU 28 2.967 5.069 10.415 209 H GLU 29 H GLU 29 4.387 2.135 5.910 210 HA GLU 29 HA GLU 29 6.545 0.696 7.293 211 HB2 GLU 29 2HB GLU 29 5.770 -1.336 6.028 212 HB3 GLU 29 1HB GLU 29 4.690 -0.744 7.275 213 HG2 GLU 29 2HG GLU 29 4.257 0.150 4.475 214 HG3 GLU 29 1HG GLU 29 3.800 -1.495 4.926 215 H LYS 30 H LYS 30 5.925 2.460 4.636 216 HA LYS 30 HA LYS 30 7.101 3.078 2.870 217 HB2 LYS 30 2HB LYS 30 9.310 1.279 3.889 218 HB3 LYS 30 1HB LYS 30 9.454 2.300 2.470 219 HG2 LYS 30 2HG LYS 30 9.076 4.272 3.901 220 HG3 LYS 30 1HG LYS 30 9.022 3.208 5.302 221 HD2 LYS 30 2HD LYS 30 11.295 2.428 4.841 222 HD3 LYS 30 1HD LYS 30 11.370 3.465 3.419 223 HE2 LYS 30 2HE LYS 30 11.010 4.438 6.254 224 HE3 LYS 30 1HE LYS 30 12.542 4.404 5.387 225 HZ1 LYS 30 3HZ LYS 30 10.145 5.937 4.558 226 HZ2 LYS 30 1HZ LYS 30 11.623 5.982 3.783 227 HZ3 LYS 30 2HZ LYS 30 11.453 6.596 5.348 228 H ALA 31 H ALA 31 5.299 1.889 2.001 229 HA ALA 31 HA ALA 31 6.040 -0.491 0.518 230 HB1 ALA 31 1HB ALA 31 3.511 1.172 0.469 231 HB2 ALA 31 2HB ALA 31 3.751 -0.306 1.404 232 HB3 ALA 31 3HB ALA 31 3.735 -0.369 -0.358 233 H ARG 32 H ARG 32 5.328 -0.236 -1.974 234 HA ARG 32 HA ARG 32 6.849 2.114 -2.843 235 HB2 ARG 32 2HB ARG 32 7.584 -0.147 -3.583 236 HB3 ARG 32 1HB ARG 32 6.065 -0.331 -4.454 237 HG2 ARG 32 2HG ARG 32 7.854 0.271 -5.962 238 HG3 ARG 32 1HG ARG 32 6.692 1.597 -5.858 239 HD2 ARG 32 2HD ARG 32 8.142 2.801 -4.333 240 HD3 ARG 32 1HD ARG 32 9.270 1.447 -4.287 241 HE ARG 32 HE ARG 32 8.907 2.294 -6.928 242 HH11 ARG 32 1HH1 ARG 32 10.403 3.450 -3.932 243 HH12 ARG 32 2HH1 ARG 32 11.646 4.305 -4.701 244 HH21 ARG 32 1HH2 ARG 32 10.597 3.491 -8.002 245 HH22 ARG 32 2HH2 ARG 32 11.772 4.329 -7.103 246 H HIS 33 H HIS 33 3.759 0.636 -2.891 247 HA HIS 33 HA HIS 33 2.602 2.977 -4.039 248 HB2 HIS 33 2HB HIS 33 3.138 1.622 -6.028 249 HB3 HIS 33 1HB HIS 33 2.365 0.217 -5.340 250 HD1 HIS 33 1HD HIS 33 1.556 3.581 -6.891 251 HD2 HIS 33 2HD HIS 33 -0.342 0.050 -5.804 252 HE1 HIS 33 1HE HIS 33 -0.777 3.742 -7.790 253 H GLY 34 H GLY 34 0.092 2.526 -3.936 254 HA2 GLY 34 2HA GLY 34 -0.863 0.541 -2.188 255 HA3 GLY 34 1HA GLY 34 -0.777 2.113 -1.400 256 H SER 35 H SER 35 -3.127 0.512 -2.475 257 HA SER 35 HA SER 35 -4.356 2.787 -3.673 258 HB2 SER 35 2HB SER 35 -3.060 1.601 -5.556 259 HB3 SER 35 1HB SER 35 -4.258 0.318 -5.398 260 HG SER 35 HG SER 35 -5.215 1.572 -6.814 261 H CYS 36 H CYS 36 -6.610 2.290 -4.223 262 HA CYS 36 HA CYS 36 -7.746 0.684 -2.126 263 HB2 CYS 36 2HB CYS 36 -9.090 2.444 -4.176 264 HB3 CYS 36 1HB CYS 36 -9.801 1.802 -2.699 265 H ASN 37 H ASN 37 -7.781 -1.376 -2.615 266 HA ASN 37 HA ASN 37 -8.469 -2.315 -5.307 267 HB2 ASN 37 2HB ASN 37 -6.491 -3.295 -4.151 268 HB3 ASN 37 1HB ASN 37 -7.537 -3.808 -2.837 269 HD21 ASN 37 1HD2 ASN 37 -8.093 -4.018 -6.362 270 HD22 ASN 37 2HD2 ASN 37 -8.209 -5.722 -6.385 271 H TYR 38 H TYR 38 -10.350 -3.604 -5.590 272 HA TYR 38 HA TYR 38 -12.336 -3.206 -3.574 273 HB2 TYR 38 2HB TYR 38 -13.076 -3.060 -5.891 274 HB3 TYR 38 1HB TYR 38 -12.489 -4.691 -6.213 275 HD1 TYR 38 2HD TYR 38 -15.060 -2.746 -4.392 276 HD2 TYR 38 1HD TYR 38 -13.794 -6.616 -5.627 277 HE1 TYR 38 2HE TYR 38 -17.218 -3.674 -3.694 278 HE2 TYR 38 1HE TYR 38 -15.924 -7.553 -4.948 279 HH TYR 38 HH TYR 38 -17.700 -7.066 -3.451 280 H VAL 39 H VAL 39 -12.521 -4.441 -1.934 281 HA VAL 39 HA VAL 39 -12.223 -7.294 -2.324 282 HB VAL 39 HB VAL 39 -11.472 -7.489 0.044 283 HG11 VAL 39 1HG1 VAL 39 -9.767 -7.523 -1.687 284 HG12 VAL 39 2HG1 VAL 39 -9.152 -6.717 -0.243 285 HG13 VAL 39 3HG1 VAL 39 -9.657 -5.763 -1.637 286 HG21 VAL 39 3HG2 VAL 39 -11.239 -4.487 -0.061 287 HG22 VAL 39 1HG2 VAL 39 -10.642 -5.515 1.243 288 HG23 VAL 39 2HG2 VAL 39 -12.375 -5.416 0.916 289 H PHE 40 H PHE 40 -13.483 -8.267 -0.299 290 HA PHE 40 HA PHE 40 -16.068 -7.087 -0.591 291 HB2 PHE 40 2HB PHE 40 -15.758 -9.564 -0.515 292 HB3 PHE 40 1HB PHE 40 -15.266 -9.413 1.167 293 HD1 PHE 40 2HD PHE 40 -18.109 -8.692 -1.115 294 HD2 PHE 40 1HD PHE 40 -16.864 -9.582 2.859 295 HE1 PHE 40 2HE PHE 40 -20.455 -8.901 -0.429 296 HE2 PHE 40 1HE PHE 40 -19.212 -9.792 3.542 297 HZ PHE 40 HZ PHE 40 -21.008 -9.449 1.894 298 HA PRO 41 HA PRO 41 -17.645 -6.259 -0.044 299 HB2 PRO 41 2HB PRO 41 -19.380 -4.690 1.099 300 HB3 PRO 41 1HB PRO 41 -19.041 -6.278 1.805 301 HG2 PRO 41 2HG PRO 41 -18.193 -3.577 2.733 302 HG3 PRO 41 1HG PRO 41 -18.573 -5.016 3.689 303 HD2 PRO 41 2HD PRO 41 -15.985 -4.102 2.836 304 HD3 PRO 41 1HD PRO 41 -16.362 -5.587 3.733 305 H ALA 42 H ALA 42 -15.321 -3.985 0.558 306 HA ALA 42 HA ALA 42 -16.330 -2.117 -1.396 307 HB1 ALA 42 1HB ALA 42 -15.633 -1.212 1.396 308 HB2 ALA 42 2HB ALA 42 -17.248 -1.243 0.696 309 HB3 ALA 42 3HB ALA 42 -16.022 -0.162 0.033 310 H HIS 43 H HIS 43 -14.673 -0.447 -1.813 311 HA HIS 43 HA HIS 43 -12.132 -1.591 -2.216 312 HB2 HIS 43 2HB HIS 43 -13.149 1.231 -2.519 313 HB3 HIS 43 1HB HIS 43 -11.481 0.786 -2.850 314 HD1 HIS 43 1HD HIS 43 -14.976 0.316 -4.202 315 HD2 HIS 43 2HD HIS 43 -11.040 -0.552 -5.189 316 HE1 HIS 43 1HE HIS 43 -15.012 -0.450 -6.596 317 H LYS 44 H LYS 44 -10.523 -1.752 -0.956 318 HA LYS 44 HA LYS 44 -10.273 0.046 1.336 319 HB2 LYS 44 2HB LYS 44 -9.933 -2.946 1.205 320 HB3 LYS 44 1HB LYS 44 -9.191 -1.988 2.479 321 HG2 LYS 44 2HG LYS 44 -11.328 -1.271 3.293 322 HG3 LYS 44 1HG LYS 44 -12.150 -1.962 1.897 323 HD2 LYS 44 2HD LYS 44 -11.687 -4.178 2.615 324 HD3 LYS 44 1HD LYS 44 -10.588 -3.645 3.877 325 HE2 LYS 44 2HE LYS 44 -13.529 -2.988 3.773 326 HE3 LYS 44 1HE LYS 44 -12.862 -4.349 4.662 327 HZ1 LYS 44 3HZ LYS 44 -13.270 -2.359 6.030 328 HZ2 LYS 44 1HZ LYS 44 -12.089 -1.504 5.197 329 HZ3 LYS 44 2HZ LYS 44 -11.683 -2.868 6.110 330 H CYS 45 H CYS 45 -8.048 0.384 2.031 331 HA CYS 45 HA CYS 45 -6.405 0.635 -0.316 332 HB2 CYS 45 2HB CYS 45 -6.054 1.657 2.495 333 HB3 CYS 45 1HB CYS 45 -4.923 1.954 1.180 334 H ILE 46 H ILE 46 -5.124 -0.867 -0.875 335 HA ILE 46 HA ILE 46 -3.947 -2.572 1.194 336 HB ILE 46 HB ILE 46 -4.227 -3.179 -1.779 337 HG12 ILE 46 2HG1 ILE 46 -6.484 -3.017 -0.835 338 HG13 ILE 46 1HG1 ILE 46 -6.062 -4.686 -1.212 339 HG21 ILE 46 1HG2 ILE 46 -2.481 -4.424 -0.655 340 HG22 ILE 46 2HG2 ILE 46 -3.837 -5.498 -1.048 341 HG23 ILE 46 3HG2 ILE 46 -3.621 -4.911 0.595 342 HD11 ILE 46 3HD1 ILE 46 -7.289 -4.536 0.888 343 HD12 ILE 46 1HD1 ILE 46 -6.064 -3.446 1.539 344 HD13 ILE 46 2HD1 ILE 46 -5.645 -5.116 1.161 345 H CYS 47 H CYS 47 -1.664 -2.687 1.209 346 HA CYS 47 HA CYS 47 -0.402 -0.525 -0.255 347 HB2 CYS 47 2HB CYS 47 0.735 -2.365 1.864 348 HB3 CYS 47 1HB CYS 47 1.503 -0.918 1.223 349 H TYR 48 H TYR 48 1.103 -0.818 -1.798 350 HA TYR 48 HA TYR 48 1.411 -3.562 -2.749 351 HB2 TYR 48 2HB TYR 48 1.282 -0.935 -4.193 352 HB3 TYR 48 1HB TYR 48 1.932 -2.372 -4.977 353 HD1 TYR 48 2HD TYR 48 -1.124 -1.056 -3.264 354 HD2 TYR 48 1HD TYR 48 0.436 -3.822 -6.094 355 HE1 TYR 48 2HE TYR 48 -3.402 -1.669 -3.908 356 HE2 TYR 48 1HE TYR 48 -1.841 -4.439 -6.750 357 HH TYR 48 HH TYR 48 -4.115 -4.409 -5.704 358 H PHE 49 H PHE 49 3.303 -4.390 -2.715 359 HA PHE 49 HA PHE 49 5.639 -2.678 -2.261 360 HB2 PHE 49 2HB PHE 49 5.079 -5.554 -1.488 361 HB3 PHE 49 1HB PHE 49 6.662 -4.805 -1.351 362 HD1 PHE 49 1HD PHE 49 3.190 -4.720 -0.078 363 HD2 PHE 49 2HD PHE 49 7.204 -3.404 0.459 364 HE1 PHE 49 1HE PHE 49 2.623 -3.908 2.177 365 HE2 PHE 49 2HE PHE 49 6.644 -2.591 2.705 366 HZ PHE 49 HZ PHE 49 4.351 -2.847 3.571 367 HA PRO 50 HA PRO 50 7.118 -4.070 -6.163 368 HB2 PRO 50 2HB PRO 50 9.788 -3.777 -5.910 369 HB3 PRO 50 1HB PRO 50 8.687 -2.397 -5.990 370 HG2 PRO 50 2HG PRO 50 10.036 -3.606 -3.626 371 HG3 PRO 50 1HG PRO 50 9.688 -1.906 -3.970 372 HD2 PRO 50 2HD PRO 50 8.195 -3.526 -2.282 373 HD3 PRO 50 1HD PRO 50 7.604 -2.042 -3.035 374 H CYS 51 H CYS 51 7.419 -5.932 -7.083 375 HA CYS 51 HA CYS 51 8.973 -8.011 -5.756 376 HB2 CYS 51 2HB CYS 51 6.377 -8.325 -7.278 377 HB3 CYS 51 1HB CYS 51 7.349 -9.654 -6.656 Start of MODEL 10 1 H1 GLN 1 1HT GLN 1 11.421 -7.145 -10.480 2 H2 GLN 1 2HT GLN 1 10.282 -7.134 -11.747 3 H3 GLN 1 3HT GLN 1 9.913 -7.839 -10.256 4 HA GLN 1 HA GLN 1 9.870 -5.914 -9.125 5 HB2 GLN 1 2HB GLN 1 10.965 -4.615 -11.619 6 HB3 GLN 1 1HB GLN 1 10.045 -3.683 -10.456 7 HG2 GLN 1 2HG GLN 1 12.394 -3.397 -10.041 8 HG3 GLN 1 1HG GLN 1 11.661 -4.274 -8.708 9 HE21 GLN 1 1HE2 GLN 1 12.603 -5.678 -11.854 10 HE22 GLN 1 2HE2 GLN 1 13.845 -6.656 -11.173 11 H LYS 2 H LYS 2 7.905 -6.832 -9.091 12 HA LYS 2 HA LYS 2 5.947 -5.372 -10.732 13 HB2 LYS 2 2HB LYS 2 5.778 -8.231 -9.717 14 HB3 LYS 2 1HB LYS 2 4.394 -7.352 -10.344 15 HG2 LYS 2 2HG LYS 2 6.903 -7.943 -11.916 16 HG3 LYS 2 1HG LYS 2 5.399 -8.866 -12.017 17 HD2 LYS 2 2HD LYS 2 4.211 -6.937 -12.795 18 HD3 LYS 2 1HD LYS 2 5.617 -5.907 -12.568 19 HE2 LYS 2 2HE LYS 2 6.800 -7.194 -14.305 20 HE3 LYS 2 1HE LYS 2 5.353 -8.174 -14.545 21 HZ1 LYS 2 3HZ LYS 2 5.524 -5.230 -14.942 22 HZ2 LYS 2 1HZ LYS 2 4.149 -6.171 -15.169 23 HZ3 LYS 2 2HZ LYS 2 5.485 -6.380 -16.175 24 H LEU 3 H LEU 3 3.656 -5.829 -9.301 25 HA LEU 3 HA LEU 3 4.453 -4.593 -6.794 26 HB2 LEU 3 2HB LEU 3 1.920 -4.212 -8.392 27 HB3 LEU 3 1HB LEU 3 2.217 -3.569 -6.793 28 HG LEU 3 HG LEU 3 2.452 -1.829 -8.354 29 HD11 LEU 3 1HD1 LEU 3 5.166 -2.637 -7.355 30 HD12 LEU 3 2HD1 LEU 3 3.945 -1.711 -6.485 31 HD13 LEU 3 3HD1 LEU 3 4.719 -1.025 -7.913 32 HD21 LEU 3 3HD2 LEU 3 4.161 -1.796 -10.139 33 HD22 LEU 3 1HD2 LEU 3 2.929 -3.032 -10.399 34 HD23 LEU 3 2HD2 LEU 3 4.520 -3.486 -9.792 35 H CYS 4 H CYS 4 4.149 -5.673 -5.083 36 HA CYS 4 HA CYS 4 2.426 -8.033 -5.006 37 HB2 CYS 4 2HB CYS 4 4.180 -6.902 -2.813 38 HB3 CYS 4 1HB CYS 4 3.513 -8.515 -2.913 39 H GLN 5 H GLN 5 0.350 -7.655 -4.305 40 HA GLN 5 HA GLN 5 -0.146 -5.221 -2.840 41 HB2 GLN 5 2HB GLN 5 -2.543 -5.725 -3.149 42 HB3 GLN 5 1HB GLN 5 -1.677 -5.717 -4.665 43 HG2 GLN 5 2HG GLN 5 -1.653 -8.179 -4.633 44 HG3 GLN 5 1HG GLN 5 -2.595 -8.146 -3.144 45 HE21 GLN 5 1HE2 GLN 5 -4.131 -5.781 -4.152 46 HE22 GLN 5 2HE2 GLN 5 -5.237 -6.432 -5.308 47 H ARG 6 H ARG 6 -0.192 -5.125 -0.724 48 HA ARG 6 HA ARG 6 -0.703 -7.588 0.791 49 HB2 ARG 6 2HB ARG 6 1.748 -7.090 0.581 50 HB3 ARG 6 1HB ARG 6 1.453 -5.563 1.391 51 HG2 ARG 6 2HG ARG 6 0.550 -6.888 3.333 52 HG3 ARG 6 1HG ARG 6 1.161 -8.330 2.525 53 HD2 ARG 6 2HD ARG 6 2.772 -5.957 3.475 54 HD3 ARG 6 1HD ARG 6 2.756 -7.585 4.148 55 HE ARG 6 HE ARG 6 3.512 -7.842 1.513 56 HH11 ARG 6 1HH1 ARG 6 4.822 -6.317 4.444 57 HH12 ARG 6 2HH1 ARG 6 6.431 -6.358 3.941 58 HH21 ARG 6 1HH2 ARG 6 5.785 -7.914 0.809 59 HH22 ARG 6 2HH2 ARG 6 6.985 -7.273 1.832 60 HA PRO 7 HA PRO 7 -3.255 -4.579 3.025 61 HB2 PRO 7 2HB PRO 7 -4.141 -6.323 4.938 62 HB3 PRO 7 1HB PRO 7 -4.855 -6.240 3.324 63 HG2 PRO 7 2HG PRO 7 -2.894 -8.195 4.436 64 HG3 PRO 7 1HG PRO 7 -4.246 -8.474 3.327 65 HD2 PRO 7 2HD PRO 7 -1.640 -8.308 2.539 66 HD3 PRO 7 1HD PRO 7 -3.009 -7.892 1.487 67 H SER 8 H SER 8 -2.610 -3.277 4.691 68 HA SER 8 HA SER 8 -0.423 -4.281 6.365 69 HB2 SER 8 2HB SER 8 -0.947 -1.498 5.363 70 HB3 SER 8 1HB SER 8 0.394 -1.981 6.402 71 HG SER 8 HG SER 8 0.414 -1.911 3.907 72 H GLY 9 H GLY 9 -0.231 -3.278 8.497 73 HA2 GLY 9 2HA GLY 9 -2.807 -3.121 9.780 74 HA3 GLY 9 1HA GLY 9 -1.240 -3.108 10.574 75 H THR 10 H THR 10 -0.594 -0.905 8.471 76 HA THR 10 HA THR 10 -1.057 1.315 10.145 77 HB THR 10 HB THR 10 -0.170 2.521 8.082 78 HG1 THR 10 1HG THR 10 0.819 0.796 6.618 79 HG21 THR 10 3HG2 THR 10 1.335 1.825 9.858 80 HG22 THR 10 1HG2 THR 10 2.088 1.501 8.298 81 HG23 THR 10 2HG2 THR 10 1.370 0.180 9.223 82 H TRP 11 H TRP 11 -2.195 0.404 6.993 83 HA TRP 11 HA TRP 11 -4.312 2.197 6.691 84 HB2 TRP 11 2HB TRP 11 -3.955 1.115 4.690 85 HB3 TRP 11 1HB TRP 11 -3.598 -0.424 5.464 86 HD1 TRP 11 HD TRP 11 -6.758 1.750 4.676 87 HE1 TRP 11 1HE TRP 11 -8.752 0.122 4.399 88 HE3 TRP 11 3HE TRP 11 -4.369 -2.651 5.631 89 HZ2 TRP 11 2HZ TRP 11 -9.203 -2.664 4.520 90 HZ3 TRP 11 3HZ TRP 11 -5.643 -4.747 5.503 91 HH2 TRP 11 HH TRP 11 -8.021 -4.734 4.962 92 H SER 12 H SER 12 -6.352 2.321 7.450 93 HA SER 12 HA SER 12 -7.629 -0.016 8.515 94 HB2 SER 12 2HB SER 12 -8.330 1.279 10.575 95 HB3 SER 12 1HB SER 12 -6.627 0.832 10.528 96 HG SER 12 HG SER 12 -6.376 3.026 9.533 97 H GLY 13 H GLY 13 -9.694 -0.057 7.806 98 HA2 GLY 13 2HA GLY 13 -11.841 0.887 7.629 99 HA3 GLY 13 1HA GLY 13 -11.109 2.469 7.449 100 H VAL 14 H VAL 14 -12.854 2.360 5.781 101 HA VAL 14 HA VAL 14 -12.264 0.957 3.326 102 HB VAL 14 HB VAL 14 -14.320 3.125 3.912 103 HG11 VAL 14 1HG1 VAL 14 -13.890 2.936 1.518 104 HG12 VAL 14 2HG1 VAL 14 -15.497 2.325 1.913 105 HG13 VAL 14 3HG1 VAL 14 -14.180 1.197 1.591 106 HG21 VAL 14 3HG2 VAL 14 -14.690 1.187 5.308 107 HG22 VAL 14 1HG2 VAL 14 -14.598 0.132 3.898 108 HG23 VAL 14 2HG2 VAL 14 -15.933 1.273 4.056 109 H CYS 15 H CYS 15 -11.606 1.956 1.393 110 HA CYS 15 HA CYS 15 -9.739 4.065 1.644 111 HB2 CYS 15 2HB CYS 15 -9.405 2.388 -0.051 112 HB3 CYS 15 1HB CYS 15 -10.955 2.767 -0.794 113 H GLY 16 H GLY 16 -10.317 6.064 2.004 114 HA2 GLY 16 2HA GLY 16 -12.701 7.171 0.732 115 HA3 GLY 16 1HA GLY 16 -11.735 7.950 1.992 116 H ASN 17 H ASN 17 -9.254 7.810 1.105 117 HA ASN 17 HA ASN 17 -9.271 9.136 -1.504 118 HB2 ASN 17 2HB ASN 17 -7.663 9.858 0.953 119 HB3 ASN 17 1HB ASN 17 -7.249 10.423 -0.654 120 HD21 ASN 17 1HD2 ASN 17 -7.515 12.552 -0.179 121 HD22 ASN 17 2HD2 ASN 17 -9.047 13.256 0.183 122 H ASN 18 H ASN 18 -8.200 7.987 -2.882 123 HA ASN 18 HA ASN 18 -6.795 5.634 -2.342 124 HB2 ASN 18 2HB ASN 18 -6.543 7.430 -4.771 125 HB3 ASN 18 1HB ASN 18 -6.053 5.743 -4.686 126 HD21 ASN 18 1HD2 ASN 18 -7.597 4.182 -4.894 127 HD22 ASN 18 2HD2 ASN 18 -9.254 4.516 -5.257 128 H ASN 19 H ASN 19 -5.570 8.813 -3.242 129 HA ASN 19 HA ASN 19 -2.844 8.131 -3.106 130 HB2 ASN 19 2HB ASN 19 -4.281 10.754 -3.255 131 HB3 ASN 19 1HB ASN 19 -2.542 10.695 -3.015 132 HD21 ASN 19 1HD2 ASN 19 -2.318 11.748 -5.013 133 HD22 ASN 19 2HD2 ASN 19 -2.455 10.887 -6.498 134 H ALA 20 H ALA 20 -5.059 9.031 -0.656 135 HA ALA 20 HA ALA 20 -3.132 10.114 1.146 136 HB1 ALA 20 1HB ALA 20 -5.856 8.977 1.753 137 HB2 ALA 20 2HB ALA 20 -5.512 10.662 1.356 138 HB3 ALA 20 3HB ALA 20 -4.879 9.956 2.844 139 H CYS 21 H CYS 21 -4.887 6.984 1.164 140 HA CYS 21 HA CYS 21 -3.144 5.986 3.128 141 HB2 CYS 21 2HB CYS 21 -4.216 3.747 2.480 142 HB3 CYS 21 1HB CYS 21 -5.225 4.987 3.202 143 H LYS 22 H LYS 22 -3.090 5.856 -0.364 144 HA LYS 22 HA LYS 22 -1.062 4.049 -0.871 145 HB2 LYS 22 2HB LYS 22 -2.212 5.223 -2.621 146 HB3 LYS 22 1HB LYS 22 -1.633 6.784 -2.042 147 HG2 LYS 22 2HG LYS 22 0.667 6.011 -2.680 148 HG3 LYS 22 1HG LYS 22 -0.093 4.599 -3.419 149 HD2 LYS 22 2HD LYS 22 -0.638 7.490 -4.166 150 HD3 LYS 22 1HD LYS 22 0.353 6.344 -5.060 151 HE2 LYS 22 2HE LYS 22 -1.580 4.952 -5.504 152 HE3 LYS 22 1HE LYS 22 -2.596 6.005 -4.523 153 HZ1 LYS 22 3HZ LYS 22 -2.727 6.326 -6.971 154 HZ2 LYS 22 1HZ LYS 22 -1.173 6.941 -6.960 155 HZ3 LYS 22 2HZ LYS 22 -2.429 7.733 -6.129 156 H ASN 23 H ASN 23 -0.751 7.555 -0.196 157 HA ASN 23 HA ASN 23 2.009 7.735 0.005 158 HB2 ASN 23 2HB ASN 23 0.495 9.597 -0.390 159 HB3 ASN 23 1HB ASN 23 -0.235 9.359 1.186 160 HD21 ASN 23 1HD2 ASN 23 0.200 11.370 1.845 161 HD22 ASN 23 2HD2 ASN 23 1.798 11.898 2.228 162 H GLN 24 H GLN 24 -0.526 7.150 2.385 163 HA GLN 24 HA GLN 24 1.004 7.269 4.705 164 HB2 GLN 24 2HB GLN 24 -1.474 7.211 4.644 165 HB3 GLN 24 1HB GLN 24 -1.387 5.517 4.175 166 HG2 GLN 24 2HG GLN 24 -0.245 5.011 6.280 167 HG3 GLN 24 1HG GLN 24 -0.416 6.696 6.763 168 HE21 GLN 24 1HE2 GLN 24 -1.416 4.337 8.004 169 HE22 GLN 24 2HE2 GLN 24 -3.141 4.480 8.089 170 H CYS 25 H CYS 25 0.393 4.544 2.488 171 HA CYS 25 HA CYS 25 1.679 2.576 4.070 172 HB2 CYS 25 2HB CYS 25 1.297 2.780 1.067 173 HB3 CYS 25 1HB CYS 25 1.934 1.341 1.869 174 H ILE 26 H ILE 26 2.707 4.555 1.368 175 HA ILE 26 HA ILE 26 5.372 3.791 1.100 176 HB ILE 26 HB ILE 26 4.052 6.464 0.540 177 HG12 ILE 26 2HG1 ILE 26 4.644 4.245 -1.405 178 HG13 ILE 26 1HG1 ILE 26 3.128 4.336 -0.519 179 HG21 ILE 26 1HG2 ILE 26 5.866 6.829 -1.082 180 HG22 ILE 26 2HG2 ILE 26 6.644 5.339 -0.544 181 HG23 ILE 26 3HG2 ILE 26 6.485 6.702 0.565 182 HD11 ILE 26 3HD1 ILE 26 2.948 5.258 -2.750 183 HD12 ILE 26 1HD1 ILE 26 4.187 6.468 -2.353 184 HD13 ILE 26 2HD1 ILE 26 2.640 6.430 -1.474 185 H ARG 27 H ARG 27 3.881 6.040 3.348 186 HA ARG 27 HA ARG 27 6.393 7.022 4.259 187 HB2 ARG 27 2HB ARG 27 4.556 8.540 4.161 188 HB3 ARG 27 1HB ARG 27 3.549 7.467 5.118 189 HG2 ARG 27 2HG ARG 27 4.286 9.273 6.471 190 HG3 ARG 27 1HG ARG 27 5.032 7.754 6.985 191 HD2 ARG 27 2HD ARG 27 7.061 8.381 5.659 192 HD3 ARG 27 1HD ARG 27 6.331 9.963 5.387 193 HE ARG 27 HE ARG 27 6.292 9.601 8.090 194 HH11 ARG 27 1HH1 ARG 27 8.783 9.727 5.602 195 HH12 ARG 27 2HH1 ARG 27 10.031 10.215 6.636 196 HH21 ARG 27 1HH2 ARG 27 7.944 10.228 9.546 197 HH22 ARG 27 2HH2 ARG 27 9.542 10.500 8.988 198 H LEU 28 H LEU 28 4.105 4.501 5.265 199 HA LEU 28 HA LEU 28 5.377 4.587 7.889 200 HB2 LEU 28 2HB LEU 28 2.738 3.331 7.137 201 HB3 LEU 28 1HB LEU 28 3.470 3.202 8.720 202 HG LEU 28 HG LEU 28 2.488 5.740 7.397 203 HD11 LEU 28 1HD1 LEU 28 0.706 4.383 8.244 204 HD12 LEU 28 2HD1 LEU 28 0.916 5.814 9.252 205 HD13 LEU 28 3HD1 LEU 28 1.508 4.248 9.808 206 HD21 LEU 28 3HD2 LEU 28 3.853 5.381 10.071 207 HD22 LEU 28 1HD2 LEU 28 3.066 6.858 9.514 208 HD23 LEU 28 2HD2 LEU 28 4.489 6.258 8.678 209 H GLU 29 H GLU 29 4.492 2.147 5.505 210 HA GLU 29 HA GLU 29 6.628 0.535 6.720 211 HB2 GLU 29 2HB GLU 29 5.689 -1.305 5.162 212 HB3 GLU 29 1HB GLU 29 4.827 -0.911 6.639 213 HG2 GLU 29 2HG GLU 29 4.039 0.488 4.149 214 HG3 GLU 29 1HG GLU 29 3.555 -1.198 4.343 215 H LYS 30 H LYS 30 6.065 2.604 4.324 216 HA LYS 30 HA LYS 30 7.169 3.309 2.535 217 HB2 LYS 30 2HB LYS 30 9.360 1.478 3.508 218 HB3 LYS 30 1HB LYS 30 9.530 2.562 2.137 219 HG2 LYS 30 2HG LYS 30 9.127 4.467 3.651 220 HG3 LYS 30 1HG LYS 30 9.044 3.335 5.006 221 HD2 LYS 30 2HD LYS 30 11.314 2.581 4.531 222 HD3 LYS 30 1HD LYS 30 11.397 3.674 3.157 223 HE2 LYS 30 2HE LYS 30 11.148 5.585 4.658 224 HE3 LYS 30 1HE LYS 30 11.061 4.487 6.035 225 HZ1 LYS 30 3HZ LYS 30 13.285 3.730 5.549 226 HZ2 LYS 30 1HZ LYS 30 13.294 5.395 5.738 227 HZ3 LYS 30 2HZ LYS 30 13.394 4.715 4.203 228 H ALA 31 H ALA 31 5.289 1.790 1.951 229 HA ALA 31 HA ALA 31 5.996 -0.421 0.297 230 HB1 ALA 31 1HB ALA 31 3.675 -0.281 -0.503 231 HB2 ALA 31 2HB ALA 31 3.489 1.267 0.320 232 HB3 ALA 31 3HB ALA 31 3.747 -0.207 1.259 233 H ARG 32 H ARG 32 5.620 -0.345 -2.095 234 HA ARG 32 HA ARG 32 7.151 1.902 -3.026 235 HB2 ARG 32 2HB ARG 32 7.668 -0.457 -3.676 236 HB3 ARG 32 1HB ARG 32 6.170 -0.491 -4.592 237 HG2 ARG 32 2HG ARG 32 8.247 -0.099 -5.930 238 HG3 ARG 32 1HG ARG 32 6.991 1.124 -6.139 239 HD2 ARG 32 2HD ARG 32 9.367 1.989 -5.871 240 HD3 ARG 32 1HD ARG 32 8.153 2.694 -4.805 241 HE ARG 32 HE ARG 32 9.905 0.506 -3.901 242 HH11 ARG 32 1HH1 ARG 32 8.861 3.911 -3.580 243 HH12 ARG 32 2HH1 ARG 32 9.428 4.050 -1.972 244 HH21 ARG 32 1HH2 ARG 32 10.682 0.783 -1.694 245 HH22 ARG 32 2HH2 ARG 32 10.475 2.275 -0.899 246 H HIS 33 H HIS 33 3.929 0.701 -3.154 247 HA HIS 33 HA HIS 33 3.001 3.202 -4.171 248 HB2 HIS 33 2HB HIS 33 3.587 1.746 -6.214 249 HB3 HIS 33 1HB HIS 33 2.331 0.645 -5.684 250 HD1 HIS 33 1HD HIS 33 2.723 4.248 -6.864 251 HD2 HIS 33 2HD HIS 33 -0.146 1.255 -6.588 252 HE1 HIS 33 1HE HIS 33 0.675 5.134 -8.030 253 H GLY 34 H GLY 34 0.424 2.898 -4.203 254 HA2 GLY 34 2HA GLY 34 -0.482 0.806 -2.468 255 HA3 GLY 34 1HA GLY 34 -0.615 2.444 -1.832 256 H SER 35 H SER 35 -2.714 0.536 -2.791 257 HA SER 35 HA SER 35 -4.083 2.474 -4.382 258 HB2 SER 35 2HB SER 35 -2.801 1.290 -6.117 259 HB3 SER 35 1HB SER 35 -3.419 -0.254 -5.551 260 HG SER 35 HG SER 35 -4.729 0.205 -7.153 261 H CYS 36 H CYS 36 -6.268 2.081 -4.439 262 HA CYS 36 HA CYS 36 -7.167 0.466 -2.234 263 HB2 CYS 36 2HB CYS 36 -8.677 2.398 -3.992 264 HB3 CYS 36 1HB CYS 36 -9.259 1.665 -2.496 265 H ASN 37 H ASN 37 -7.550 -1.518 -2.629 266 HA ASN 37 HA ASN 37 -8.419 -2.379 -5.283 267 HB2 ASN 37 2HB ASN 37 -6.506 -3.578 -4.260 268 HB3 ASN 37 1HB ASN 37 -7.528 -4.024 -2.898 269 HD21 ASN 37 1HD2 ASN 37 -7.272 -6.252 -3.278 270 HD22 ASN 37 2HD2 ASN 37 -8.025 -7.010 -4.626 271 H TYR 38 H TYR 38 -10.391 -3.259 -5.615 272 HA TYR 38 HA TYR 38 -12.325 -2.880 -3.527 273 HB2 TYR 38 2HB TYR 38 -12.779 -2.349 -5.974 274 HB3 TYR 38 1HB TYR 38 -12.841 -4.087 -6.254 275 HD1 TYR 38 2HD TYR 38 -14.677 -5.441 -5.109 276 HD2 TYR 38 1HD TYR 38 -14.603 -1.193 -5.034 277 HE1 TYR 38 2HE TYR 38 -17.025 -5.420 -4.437 278 HE2 TYR 38 1HE TYR 38 -16.957 -1.152 -4.360 279 HH TYR 38 HH TYR 38 -18.550 -3.779 -3.168 280 H VAL 39 H VAL 39 -12.643 -4.291 -2.109 281 HA VAL 39 HA VAL 39 -12.607 -7.126 -2.763 282 HB VAL 39 HB VAL 39 -11.863 -7.546 -0.412 283 HG11 VAL 39 1HG1 VAL 39 -9.513 -6.837 -0.642 284 HG12 VAL 39 2HG1 VAL 39 -9.979 -5.797 -1.991 285 HG13 VAL 39 3HG1 VAL 39 -10.158 -7.548 -2.118 286 HG21 VAL 39 3HG2 VAL 39 -11.494 -4.568 -0.321 287 HG22 VAL 39 1HG2 VAL 39 -10.931 -5.702 0.908 288 HG23 VAL 39 2HG2 VAL 39 -12.661 -5.509 0.609 289 H PHE 40 H PHE 40 -13.912 -8.097 -0.653 290 HA PHE 40 HA PHE 40 -16.405 -6.727 -0.930 291 HB2 PHE 40 2HB PHE 40 -16.310 -9.186 -1.071 292 HB3 PHE 40 1HB PHE 40 -15.773 -9.263 0.606 293 HD1 PHE 40 2HD PHE 40 -18.579 -8.499 -1.626 294 HD2 PHE 40 1HD PHE 40 -17.348 -9.016 2.406 295 HE1 PHE 40 2HE PHE 40 -20.916 -8.535 -0.915 296 HE2 PHE 40 1HE PHE 40 -19.684 -9.056 3.122 297 HZ PHE 40 HZ PHE 40 -21.483 -8.810 1.457 298 HA PRO 41 HA PRO 41 -17.991 -5.950 -0.288 299 HB2 PRO 41 2HB PRO 41 -19.570 -4.203 0.899 300 HB3 PRO 41 1HB PRO 41 -19.473 -5.864 1.498 301 HG2 PRO 41 2HG PRO 41 -18.243 -3.379 2.599 302 HG3 PRO 41 1HG PRO 41 -18.942 -4.758 3.461 303 HD2 PRO 41 2HD PRO 41 -16.199 -4.342 2.951 304 HD3 PRO 41 1HD PRO 41 -16.946 -5.854 3.489 305 H ALA 42 H ALA 42 -15.703 -3.691 0.849 306 HA ALA 42 HA ALA 42 -16.268 -1.872 -1.368 307 HB1 ALA 42 1HB ALA 42 -16.090 0.102 0.051 308 HB2 ALA 42 2HB ALA 42 -15.882 -0.918 1.466 309 HB3 ALA 42 3HB ALA 42 -17.414 -0.929 0.592 310 H HIS 43 H HIS 43 -14.481 -0.207 -1.559 311 HA HIS 43 HA HIS 43 -12.031 -1.493 -2.087 312 HB2 HIS 43 2HB HIS 43 -12.664 1.457 -1.894 313 HB3 HIS 43 1HB HIS 43 -11.123 0.820 -2.418 314 HD1 HIS 43 1HD HIS 43 -14.573 1.550 -3.601 315 HD2 HIS 43 2HD HIS 43 -11.144 -0.339 -5.003 316 HE1 HIS 43 1HE HIS 43 -14.823 1.413 -6.110 317 H LYS 44 H LYS 44 -10.278 -1.829 -0.933 318 HA LYS 44 HA LYS 44 -9.959 -0.362 1.600 319 HB2 LYS 44 2HB LYS 44 -8.945 -3.121 0.920 320 HB3 LYS 44 1HB LYS 44 -8.648 -2.264 2.417 321 HG2 LYS 44 2HG LYS 44 -11.244 -3.384 1.415 322 HG3 LYS 44 1HG LYS 44 -10.308 -3.888 2.819 323 HD2 LYS 44 2HD LYS 44 -10.756 -1.609 3.801 324 HD3 LYS 44 1HD LYS 44 -11.831 -1.325 2.436 325 HE2 LYS 44 2HE LYS 44 -12.090 -3.456 4.536 326 HE3 LYS 44 1HE LYS 44 -13.157 -2.075 4.273 327 HZ1 LYS 44 3HZ LYS 44 -14.189 -3.953 3.375 328 HZ2 LYS 44 1HZ LYS 44 -12.792 -4.469 2.584 329 HZ3 LYS 44 2HZ LYS 44 -13.607 -3.096 2.022 330 H CYS 45 H CYS 45 -7.733 0.123 2.160 331 HA CYS 45 HA CYS 45 -6.252 0.783 -0.221 332 HB2 CYS 45 2HB CYS 45 -5.771 1.441 2.677 333 HB3 CYS 45 1HB CYS 45 -4.854 2.068 1.309 334 H ILE 46 H ILE 46 -5.008 -0.748 -0.972 335 HA ILE 46 HA ILE 46 -3.714 -2.523 0.942 336 HB ILE 46 HB ILE 46 -4.131 -2.915 -2.049 337 HG12 ILE 46 2HG1 ILE 46 -6.300 -2.955 -0.910 338 HG13 ILE 46 1HG1 ILE 46 -5.842 -4.563 -1.458 339 HG21 ILE 46 1HG2 ILE 46 -3.196 -4.775 0.112 340 HG22 ILE 46 2HG2 ILE 46 -2.233 -4.164 -1.241 341 HG23 ILE 46 3HG2 ILE 46 -3.590 -5.269 -1.526 342 HD11 ILE 46 3HD1 ILE 46 -5.657 -3.542 1.375 343 HD12 ILE 46 1HD1 ILE 46 -5.190 -5.154 0.828 344 HD13 ILE 46 2HD1 ILE 46 -6.875 -4.646 0.741 345 H CYS 47 H CYS 47 -1.498 -2.576 0.978 346 HA CYS 47 HA CYS 47 -0.204 -0.373 -0.420 347 HB2 CYS 47 2HB CYS 47 0.912 -2.216 1.703 348 HB3 CYS 47 1HB CYS 47 1.585 -0.681 1.170 349 H TYR 48 H TYR 48 1.279 -0.702 -1.989 350 HA TYR 48 HA TYR 48 1.590 -3.472 -2.824 351 HB2 TYR 48 2HB TYR 48 1.508 -0.915 -4.421 352 HB3 TYR 48 1HB TYR 48 2.067 -2.436 -5.105 353 HD1 TYR 48 2HD TYR 48 -0.913 -0.965 -3.341 354 HD2 TYR 48 1HD TYR 48 0.479 -3.847 -6.157 355 HE1 TYR 48 2HE TYR 48 -3.212 -1.561 -3.883 356 HE2 TYR 48 1HE TYR 48 -1.811 -4.426 -6.707 357 HH TYR 48 HH TYR 48 -4.413 -2.545 -5.893 358 H PHE 49 H PHE 49 3.425 -4.307 -2.646 359 HA PHE 49 HA PHE 49 5.797 -2.665 -2.177 360 HB2 PHE 49 2HB PHE 49 5.111 -5.533 -1.486 361 HB3 PHE 49 1HB PHE 49 6.714 -4.848 -1.256 362 HD1 PHE 49 2HD PHE 49 3.191 -4.685 -0.166 363 HD2 PHE 49 1HD PHE 49 7.188 -3.416 0.556 364 HE1 PHE 49 2HE PHE 49 2.524 -3.832 2.042 365 HE2 PHE 49 1HE PHE 49 6.520 -2.563 2.756 366 HZ PHE 49 HZ PHE 49 4.195 -2.779 3.500 367 HA PRO 50 HA PRO 50 7.402 -4.194 -5.985 368 HB2 PRO 50 2HB PRO 50 10.087 -4.202 -5.548 369 HB3 PRO 50 1HB PRO 50 9.144 -2.729 -5.783 370 HG2 PRO 50 2HG PRO 50 10.305 -3.841 -3.308 371 HG3 PRO 50 1HG PRO 50 9.907 -2.168 -3.716 372 HD2 PRO 50 2HD PRO 50 8.391 -3.929 -2.092 373 HD3 PRO 50 1HD PRO 50 7.903 -2.335 -2.684 374 H CYS 51 H CYS 51 7.120 -6.187 -6.658 375 HA CYS 51 HA CYS 51 8.243 -8.484 -5.256 376 HB2 CYS 51 2HB CYS 51 6.779 -8.411 -7.920 377 HB3 CYS 51 1HB CYS 51 7.105 -9.832 -6.953 Start of MODEL 11 1 H1 GLN 1 1HT GLN 1 9.868 -7.197 -12.518 2 H2 GLN 1 2HT GLN 1 8.375 -6.690 -13.130 3 H3 GLN 1 3HT GLN 1 8.466 -8.092 -12.254 4 HA GLN 1 HA GLN 1 8.968 -6.945 -10.270 5 HB2 GLN 1 2HB GLN 1 8.900 -4.494 -12.052 6 HB3 GLN 1 1HB GLN 1 8.725 -4.396 -10.311 7 HG2 GLN 1 2HG GLN 1 10.988 -3.841 -10.922 8 HG3 GLN 1 1HG GLN 1 10.989 -5.372 -10.066 9 HE21 GLN 1 1HE2 GLN 1 12.951 -5.946 -10.907 10 HE22 GLN 1 2HE2 GLN 1 13.194 -6.386 -12.552 11 H LYS 2 H LYS 2 7.141 -7.747 -9.510 12 HA LYS 2 HA LYS 2 4.595 -6.759 -10.558 13 HB2 LYS 2 2HB LYS 2 5.332 -9.183 -8.905 14 HB3 LYS 2 1HB LYS 2 3.678 -8.700 -9.227 15 HG2 LYS 2 2HG LYS 2 5.680 -9.404 -11.367 16 HG3 LYS 2 1HG LYS 2 4.521 -10.542 -10.676 17 HD2 LYS 2 2HD LYS 2 2.683 -9.054 -11.412 18 HD3 LYS 2 1HD LYS 2 3.876 -7.995 -12.164 19 HE2 LYS 2 2HE LYS 2 4.554 -9.774 -13.666 20 HE3 LYS 2 1HE LYS 2 3.464 -10.901 -12.865 21 HZ1 LYS 2 3HZ LYS 2 1.595 -9.575 -13.607 22 HZ2 LYS 2 1HZ LYS 2 2.527 -10.069 -14.908 23 HZ3 LYS 2 2HZ LYS 2 2.616 -8.470 -14.370 24 H LEU 3 H LEU 3 2.920 -6.457 -8.853 25 HA LEU 3 HA LEU 3 4.146 -5.362 -6.446 26 HB2 LEU 3 2HB LEU 3 1.655 -4.494 -7.895 27 HB3 LEU 3 1HB LEU 3 2.073 -3.951 -6.287 28 HG LEU 3 HG LEU 3 3.675 -3.420 -8.796 29 HD11 LEU 3 1HD1 LEU 3 1.577 -2.175 -8.721 30 HD12 LEU 3 2HD1 LEU 3 2.961 -1.108 -8.492 31 HD13 LEU 3 3HD1 LEU 3 1.979 -1.584 -7.109 32 HD21 LEU 3 3HD2 LEU 3 5.136 -3.578 -6.840 33 HD22 LEU 3 1HD2 LEU 3 4.096 -2.465 -5.952 34 HD23 LEU 3 2HD2 LEU 3 4.994 -1.904 -7.354 35 H CYS 4 H CYS 4 3.760 -6.382 -4.731 36 HA CYS 4 HA CYS 4 1.554 -8.275 -4.602 37 HB2 CYS 4 2HB CYS 4 3.899 -7.810 -2.735 38 HB3 CYS 4 1HB CYS 4 2.714 -9.108 -2.588 39 H GLN 5 H GLN 5 -0.181 -7.925 -3.256 40 HA GLN 5 HA GLN 5 -0.386 -5.192 -2.375 41 HB2 GLN 5 2HB GLN 5 -2.531 -7.313 -2.281 42 HB3 GLN 5 1HB GLN 5 -2.701 -5.578 -2.035 43 HG2 GLN 5 2HG GLN 5 -1.859 -5.262 -4.354 44 HG3 GLN 5 1HG GLN 5 -2.059 -6.995 -4.580 45 HE21 GLN 5 1HE2 GLN 5 -4.532 -7.062 -2.886 46 HE22 GLN 5 2HE2 GLN 5 -5.734 -6.318 -3.868 47 H ARG 6 H ARG 6 -0.882 -4.510 -0.380 48 HA ARG 6 HA ARG 6 -0.541 -6.387 1.843 49 HB2 ARG 6 2HB ARG 6 1.562 -5.290 1.524 50 HB3 ARG 6 1HB ARG 6 0.793 -3.728 1.357 51 HG2 ARG 6 2HG ARG 6 1.871 -3.903 3.514 52 HG3 ARG 6 1HG ARG 6 0.125 -3.835 3.718 53 HD2 ARG 6 2HD ARG 6 0.033 -6.182 4.129 54 HD3 ARG 6 1HD ARG 6 1.736 -6.362 3.701 55 HE ARG 6 HE ARG 6 1.806 -4.548 5.632 56 HH11 ARG 6 1HH1 ARG 6 0.245 -7.731 5.463 57 HH12 ARG 6 2HH1 ARG 6 0.536 -8.132 7.085 58 HH21 ARG 6 1HH2 ARG 6 2.254 -5.164 7.874 59 HH22 ARG 6 2HH2 ARG 6 1.699 -6.647 8.497 60 HA PRO 7 HA PRO 7 -4.331 -3.985 2.536 61 HB2 PRO 7 2HB PRO 7 -5.091 -6.141 4.338 62 HB3 PRO 7 1HB PRO 7 -5.873 -5.629 2.846 63 HG2 PRO 7 2HG PRO 7 -4.539 -7.986 3.077 64 HG3 PRO 7 1HG PRO 7 -4.652 -7.088 1.553 65 HD2 PRO 7 2HD PRO 7 -2.375 -7.233 3.497 66 HD3 PRO 7 1HD PRO 7 -2.367 -7.228 1.720 67 H SER 8 H SER 8 -3.430 -5.902 5.400 68 HA SER 8 HA SER 8 -3.904 -3.444 6.877 69 HB2 SER 8 2HB SER 8 -4.096 -6.290 7.851 70 HB3 SER 8 1HB SER 8 -4.497 -4.832 8.762 71 HG SER 8 HG SER 8 -5.832 -5.952 6.542 72 H GLY 9 H GLY 9 -1.902 -2.672 6.507 73 HA2 GLY 9 2HA GLY 9 0.023 -3.660 8.504 74 HA3 GLY 9 1HA GLY 9 0.514 -2.860 7.005 75 H THR 10 H THR 10 -0.310 -0.743 6.648 76 HA THR 10 HA THR 10 -0.621 0.741 9.156 77 HB THR 10 HB THR 10 1.186 1.597 7.825 78 HG1 THR 10 1HG THR 10 -0.526 3.086 8.819 79 HG21 THR 10 3HG2 THR 10 0.604 0.872 5.618 80 HG22 THR 10 1HG2 THR 10 0.789 2.625 5.642 81 HG23 THR 10 2HG2 THR 10 -0.835 1.908 5.606 82 H TRP 11 H TRP 11 -2.249 0.031 6.205 83 HA TRP 11 HA TRP 11 -4.265 1.948 6.349 84 HB2 TRP 11 2HB TRP 11 -4.208 0.859 4.276 85 HB3 TRP 11 1HB TRP 11 -4.195 -0.745 5.007 86 HD1 TRP 11 HD TRP 11 -6.687 2.245 4.668 87 HE1 TRP 11 1HE TRP 11 -9.085 1.261 4.615 88 HE3 TRP 11 3HE TRP 11 -5.560 -2.695 5.210 89 HZ2 TRP 11 2HZ TRP 11 -10.305 -1.300 4.743 90 HZ3 TRP 11 3HZ TRP 11 -7.384 -4.349 5.220 91 HH2 TRP 11 HH TRP 11 -9.709 -3.654 4.988 92 H SER 12 H SER 12 -5.862 2.306 7.606 93 HA SER 12 HA SER 12 -7.583 0.245 8.558 94 HB2 SER 12 2HB SER 12 -6.188 2.119 10.507 95 HB3 SER 12 1HB SER 12 -7.553 1.081 10.913 96 HG SER 12 HG SER 12 -5.309 -0.009 9.720 97 H GLY 13 H GLY 13 -9.389 1.054 7.650 98 HA2 GLY 13 2HA GLY 13 -11.055 2.817 8.450 99 HA3 GLY 13 1HA GLY 13 -9.818 3.943 7.914 100 H VAL 14 H VAL 14 -11.631 4.720 6.671 101 HA VAL 14 HA VAL 14 -12.551 3.172 4.404 102 HB VAL 14 HB VAL 14 -13.020 6.098 5.109 103 HG11 VAL 14 1HG1 VAL 14 -13.503 5.626 2.771 104 HG12 VAL 14 2HG1 VAL 14 -14.983 5.964 3.672 105 HG13 VAL 14 3HG1 VAL 14 -14.568 4.303 3.251 106 HG21 VAL 14 3HG2 VAL 14 -14.727 3.693 5.745 107 HG22 VAL 14 1HG2 VAL 14 -15.178 5.375 6.029 108 HG23 VAL 14 2HG2 VAL 14 -13.818 4.667 6.902 109 H CYS 15 H CYS 15 -12.098 3.795 2.178 110 HA CYS 15 HA CYS 15 -9.487 5.075 1.928 111 HB2 CYS 15 2HB CYS 15 -9.961 2.814 0.835 112 HB3 CYS 15 1HB CYS 15 -11.059 3.664 -0.244 113 H GLY 16 H GLY 16 -9.826 7.235 1.919 114 HA2 GLY 16 2HA GLY 16 -12.031 8.294 0.336 115 HA3 GLY 16 1HA GLY 16 -11.035 9.195 1.476 116 H ASN 17 H ASN 17 -8.564 8.819 0.745 117 HA ASN 17 HA ASN 17 -8.461 9.685 -2.052 118 HB2 ASN 17 2HB ASN 17 -6.993 10.847 0.318 119 HB3 ASN 17 1HB ASN 17 -6.498 11.144 -1.344 120 HD21 ASN 17 1HD2 ASN 17 -7.430 13.015 0.686 121 HD22 ASN 17 2HD2 ASN 17 -8.814 13.784 0.012 122 H ASN 18 H ASN 18 -7.257 8.537 -3.257 123 HA ASN 18 HA ASN 18 -5.894 6.228 -2.378 124 HB2 ASN 18 2HB ASN 18 -5.775 7.638 -5.057 125 HB3 ASN 18 1HB ASN 18 -5.045 6.074 -4.732 126 HD21 ASN 18 1HD2 ASN 18 -7.990 7.800 -5.261 127 HD22 ASN 18 2HD2 ASN 18 -9.014 6.429 -5.401 128 H ASN 19 H ASN 19 -4.766 9.410 -3.372 129 HA ASN 19 HA ASN 19 -2.019 8.621 -3.270 130 HB2 ASN 19 2HB ASN 19 -1.437 10.901 -3.719 131 HB3 ASN 19 1HB ASN 19 -2.809 10.484 -4.735 132 HD21 ASN 19 1HD2 ASN 19 -1.848 13.069 -3.939 133 HD22 ASN 19 2HD2 ASN 19 -3.130 13.854 -3.077 134 H ALA 20 H ALA 20 -4.278 9.714 -1.011 135 HA ALA 20 HA ALA 20 -2.450 10.699 0.937 136 HB1 ALA 20 1HB ALA 20 -4.355 10.580 2.472 137 HB2 ALA 20 2HB ALA 20 -5.272 9.695 1.254 138 HB3 ALA 20 3HB ALA 20 -4.795 11.367 0.956 139 H CYS 21 H CYS 21 -4.243 7.651 0.547 140 HA CYS 21 HA CYS 21 -2.876 6.539 2.760 141 HB2 CYS 21 2HB CYS 21 -3.992 4.422 2.140 142 HB3 CYS 21 1HB CYS 21 -5.108 5.770 2.288 143 H LYS 22 H LYS 22 -2.367 6.505 -0.719 144 HA LYS 22 HA LYS 22 -0.378 4.599 -0.979 145 HB2 LYS 22 2HB LYS 22 -1.340 5.941 -2.851 146 HB3 LYS 22 1HB LYS 22 -0.457 7.343 -2.267 147 HG2 LYS 22 2HG LYS 22 1.626 6.405 -2.875 148 HG3 LYS 22 1HG LYS 22 0.908 4.810 -3.116 149 HD2 LYS 22 2HD LYS 22 1.323 5.762 -5.250 150 HD3 LYS 22 1HD LYS 22 -0.417 5.752 -5.001 151 HE2 LYS 22 2HE LYS 22 0.152 7.828 -6.026 152 HE3 LYS 22 1HE LYS 22 -0.200 8.185 -4.338 153 HZ1 LYS 22 3HZ LYS 22 2.151 8.296 -3.881 154 HZ2 LYS 22 1HZ LYS 22 1.784 9.319 -5.144 155 HZ3 LYS 22 2HZ LYS 22 2.547 7.861 -5.457 156 H ASN 23 H ASN 23 0.061 8.044 -0.351 157 HA ASN 23 HA ASN 23 2.744 8.058 0.295 158 HB2 ASN 23 2HB ASN 23 1.580 10.093 -0.180 159 HB3 ASN 23 1HB ASN 23 0.438 9.808 1.121 160 HD21 ASN 23 1HD2 ASN 23 0.975 10.376 3.152 161 HD22 ASN 23 2HD2 ASN 23 2.384 11.269 3.542 162 H GLN 24 H GLN 24 -0.090 7.478 2.357 163 HA GLN 24 HA GLN 24 1.298 7.447 4.805 164 HB2 GLN 24 2HB GLN 24 -1.234 7.543 4.454 165 HB3 GLN 24 1HB GLN 24 -1.159 5.799 4.236 166 HG2 GLN 24 2HG GLN 24 -0.080 5.654 6.490 167 HG3 GLN 24 1HG GLN 24 -0.437 7.367 6.700 168 HE21 GLN 24 1HE2 GLN 24 -1.635 4.206 6.718 169 HE22 GLN 24 2HE2 GLN 24 -3.248 4.568 7.225 170 H CYS 25 H CYS 25 0.659 4.906 2.412 171 HA CYS 25 HA CYS 25 1.585 2.736 3.984 172 HB2 CYS 25 2HB CYS 25 1.599 3.071 0.963 173 HB3 CYS 25 1HB CYS 25 1.878 1.560 1.823 174 H ILE 26 H ILE 26 3.080 4.721 1.552 175 HA ILE 26 HA ILE 26 5.654 3.694 1.514 176 HB ILE 26 HB ILE 26 4.654 6.505 1.007 177 HG12 ILE 26 2HG1 ILE 26 5.236 4.330 -0.990 178 HG13 ILE 26 1HG1 ILE 26 3.649 4.557 -0.270 179 HG21 ILE 26 1HG2 ILE 26 6.652 6.780 -0.397 180 HG22 ILE 26 2HG2 ILE 26 7.229 5.196 0.119 181 HG23 ILE 26 3HG2 ILE 26 7.084 6.506 1.291 182 HD11 ILE 26 3HD1 ILE 26 3.482 6.714 -1.184 183 HD12 ILE 26 1HD1 ILE 26 3.848 5.571 -2.468 184 HD13 ILE 26 2HD1 ILE 26 5.127 6.642 -1.850 185 H ARG 27 H ARG 27 4.226 6.126 3.624 186 HA ARG 27 HA ARG 27 6.742 6.692 4.902 187 HB2 ARG 27 2HB ARG 27 3.945 7.636 5.476 188 HB3 ARG 27 1HB ARG 27 5.336 8.109 6.441 189 HG2 ARG 27 2HG ARG 27 4.990 8.646 3.493 190 HG3 ARG 27 1HG ARG 27 4.715 9.812 4.789 191 HD2 ARG 27 2HD ARG 27 7.348 8.469 4.134 192 HD3 ARG 27 1HD ARG 27 6.909 10.132 3.768 193 HE ARG 27 HE ARG 27 6.566 10.169 6.365 194 HH11 ARG 27 1HH1 ARG 27 9.281 8.715 4.558 195 HH12 ARG 27 2HH1 ARG 27 10.394 8.973 5.817 196 HH21 ARG 27 1HH2 ARG 27 8.153 10.496 8.066 197 HH22 ARG 27 2HH2 ARG 27 9.761 9.975 7.810 198 H LEU 28 H LEU 28 4.105 4.456 5.532 199 HA LEU 28 HA LEU 28 5.054 4.268 8.279 200 HB2 LEU 28 2HB LEU 28 2.431 3.606 7.052 201 HB3 LEU 28 1HB LEU 28 2.941 2.679 8.427 202 HG LEU 28 HG LEU 28 1.488 4.468 9.090 203 HD11 LEU 28 1HD1 LEU 28 2.870 5.458 10.856 204 HD12 LEU 28 2HD1 LEU 28 4.319 4.929 10.022 205 HD13 LEU 28 3HD1 LEU 28 3.184 3.738 10.655 206 HD21 LEU 28 3HD2 LEU 28 1.947 6.108 7.349 207 HD22 LEU 28 1HD2 LEU 28 3.571 6.361 7.987 208 HD23 LEU 28 2HD2 LEU 28 2.164 6.834 8.940 209 H GLU 29 H GLU 29 4.132 1.985 5.724 210 HA GLU 29 HA GLU 29 5.989 0.224 7.098 211 HB2 GLU 29 2HB GLU 29 4.821 -1.709 6.072 212 HB3 GLU 29 1HB GLU 29 3.826 -0.769 7.162 213 HG2 GLU 29 2HG GLU 29 2.821 0.324 5.156 214 HG3 GLU 29 1HG GLU 29 3.714 -0.833 4.161 215 H LYS 30 H LYS 30 5.797 2.182 4.635 216 HA LYS 30 HA LYS 30 7.196 2.775 3.046 217 HB2 LYS 30 2HB LYS 30 8.969 0.635 4.211 218 HB3 LYS 30 1HB LYS 30 9.488 1.771 2.968 219 HG2 LYS 30 2HG LYS 30 9.076 3.640 4.449 220 HG3 LYS 30 1HG LYS 30 8.441 2.557 5.683 221 HD2 LYS 30 2HD LYS 30 10.640 1.490 5.863 222 HD3 LYS 30 1HD LYS 30 11.263 2.577 4.619 223 HE2 LYS 30 2HE LYS 30 11.876 3.369 6.839 224 HE3 LYS 30 1HE LYS 30 10.778 4.496 6.051 225 HZ1 LYS 30 3HZ LYS 30 8.952 3.508 7.370 226 HZ2 LYS 30 1HZ LYS 30 10.153 4.157 8.356 227 HZ3 LYS 30 2HZ LYS 30 10.043 2.498 8.121 228 H ALA 31 H ALA 31 5.184 1.407 2.234 229 HA ALA 31 HA ALA 31 5.933 -0.620 0.321 230 HB1 ALA 31 1HB ALA 31 3.603 -0.422 -0.432 231 HB2 ALA 31 2HB ALA 31 3.403 1.007 0.576 232 HB3 ALA 31 3HB ALA 31 3.675 -0.568 1.328 233 H ARG 32 H ARG 32 5.098 -0.031 -2.097 234 HA ARG 32 HA ARG 32 6.500 2.479 -2.682 235 HB2 ARG 32 2HB ARG 32 5.824 0.215 -4.562 236 HB3 ARG 32 1HB ARG 32 6.605 1.717 -5.023 237 HG2 ARG 32 2HG ARG 32 7.685 -0.467 -3.282 238 HG3 ARG 32 1HG ARG 32 8.290 0.074 -4.846 239 HD2 ARG 32 2HD ARG 32 8.392 1.533 -2.207 240 HD3 ARG 32 1HD ARG 32 9.749 0.947 -3.156 241 HE ARG 32 HE ARG 32 8.567 2.714 -4.826 242 HH11 ARG 32 1HH1 ARG 32 9.692 2.934 -1.484 243 HH12 ARG 32 2HH1 ARG 32 9.955 4.613 -1.533 244 HH21 ARG 32 1HH2 ARG 32 8.911 5.024 -4.882 245 HH22 ARG 32 2HH2 ARG 32 9.503 5.840 -3.515 246 H HIS 33 H HIS 33 3.414 1.017 -2.839 247 HA HIS 33 HA HIS 33 2.322 3.471 -3.890 248 HB2 HIS 33 2HB HIS 33 2.930 1.988 -5.871 249 HB3 HIS 33 1HB HIS 33 1.784 0.808 -5.273 250 HD1 HIS 33 1HD HIS 33 1.987 4.106 -7.067 251 HD2 HIS 33 2HD HIS 33 -0.901 1.428 -5.730 252 HE1 HIS 33 1HE HIS 33 -0.177 4.820 -8.109 253 H GLY 34 H GLY 34 -0.178 3.241 -3.808 254 HA2 GLY 34 2HA GLY 34 -1.386 1.180 -2.328 255 HA3 GLY 34 1HA GLY 34 -1.120 2.612 -1.326 256 H SER 35 H SER 35 -3.566 1.334 -2.643 257 HA SER 35 HA SER 35 -4.892 3.788 -3.249 258 HB2 SER 35 2HB SER 35 -4.427 1.840 -5.537 259 HB3 SER 35 1HB SER 35 -5.669 3.089 -5.560 260 HG SER 35 HG SER 35 -3.171 3.953 -4.881 261 H CYS 36 H CYS 36 -7.214 3.435 -3.649 262 HA CYS 36 HA CYS 36 -8.411 1.499 -2.010 263 HB2 CYS 36 2HB CYS 36 -9.665 2.853 -4.419 264 HB3 CYS 36 1HB CYS 36 -10.509 2.213 -3.032 265 H ASN 37 H ASN 37 -8.505 -0.667 -2.380 266 HA ASN 37 HA ASN 37 -8.653 -1.550 -5.164 267 HB2 ASN 37 2HB ASN 37 -6.370 -2.034 -4.274 268 HB3 ASN 37 1HB ASN 37 -7.102 -2.871 -2.919 269 HD21 ASN 37 1HD2 ASN 37 -6.601 -2.941 -6.369 270 HD22 ASN 37 2HD2 ASN 37 -6.789 -4.648 -6.535 271 H TYR 38 H TYR 38 -10.772 -1.897 -5.213 272 HA TYR 38 HA TYR 38 -11.932 -3.275 -2.955 273 HB2 TYR 38 2HB TYR 38 -13.117 -1.319 -3.998 274 HB3 TYR 38 1HB TYR 38 -13.377 -2.315 -5.429 275 HD1 TYR 38 2HD TYR 38 -14.813 -4.417 -5.180 276 HD2 TYR 38 1HD TYR 38 -14.495 -1.493 -2.115 277 HE1 TYR 38 2HE TYR 38 -16.826 -5.320 -4.119 278 HE2 TYR 38 1HE TYR 38 -16.509 -2.392 -1.052 279 HH TYR 38 HH TYR 38 -17.781 -5.377 -1.814 280 H VAL 39 H VAL 39 -11.629 -5.300 -2.945 281 HA VAL 39 HA VAL 39 -12.546 -6.832 -5.231 282 HB VAL 39 HB VAL 39 -11.015 -8.687 -4.442 283 HG11 VAL 39 1HG1 VAL 39 -8.959 -7.778 -5.442 284 HG12 VAL 39 2HG1 VAL 39 -9.630 -6.153 -5.321 285 HG13 VAL 39 3HG1 VAL 39 -10.391 -7.344 -6.375 286 HG21 VAL 39 3HG2 VAL 39 -9.746 -6.491 -2.803 287 HG22 VAL 39 1HG2 VAL 39 -9.101 -8.119 -3.014 288 HG23 VAL 39 2HG2 VAL 39 -10.630 -7.873 -2.163 289 H PHE 40 H PHE 40 -13.499 -8.877 -4.506 290 HA PHE 40 HA PHE 40 -15.401 -8.447 -2.496 291 HB2 PHE 40 2HB PHE 40 -15.775 -9.947 -4.407 292 HB3 PHE 40 1HB PHE 40 -14.513 -11.023 -3.838 293 HD1 PHE 40 2HD PHE 40 -17.872 -9.678 -3.039 294 HD2 PHE 40 1HD PHE 40 -15.000 -12.736 -2.310 295 HE1 PHE 40 2HE PHE 40 -19.552 -10.953 -1.784 296 HE2 PHE 40 1HE PHE 40 -16.675 -14.020 -1.064 297 HZ PHE 40 HZ PHE 40 -18.961 -13.127 -0.792 298 HA PRO 41 HA PRO 41 -16.608 -9.370 -0.836 299 HB2 PRO 41 2HB PRO 41 -16.366 -8.390 1.896 300 HB3 PRO 41 1HB PRO 41 -17.287 -9.768 1.291 301 HG2 PRO 41 2HG PRO 41 -15.086 -10.064 2.842 302 HG3 PRO 41 1HG PRO 41 -15.547 -11.237 1.595 303 HD2 PRO 41 2HD PRO 41 -13.489 -9.060 1.473 304 HD3 PRO 41 1HD PRO 41 -13.383 -10.744 0.913 305 H ALA 42 H ALA 42 -14.610 -7.177 1.129 306 HA ALA 42 HA ALA 42 -15.205 -4.957 -0.608 307 HB1 ALA 42 1HB ALA 42 -17.189 -5.023 0.824 308 HB2 ALA 42 2HB ALA 42 -16.215 -3.580 1.120 309 HB3 ALA 42 3HB ALA 42 -16.156 -4.929 2.252 310 H HIS 43 H HIS 43 -13.103 -4.476 -0.863 311 HA HIS 43 HA HIS 43 -11.577 -4.029 1.584 312 HB2 HIS 43 2HB HIS 43 -10.590 -4.742 -1.178 313 HB3 HIS 43 1HB HIS 43 -9.524 -4.129 0.076 314 HD1 HIS 43 1HD HIS 43 -8.163 -6.243 0.525 315 HD2 HIS 43 2HD HIS 43 -12.249 -6.820 0.642 316 HE1 HIS 43 1HE HIS 43 -8.495 -8.621 1.337 317 H LYS 44 H LYS 44 -9.981 -2.361 1.442 318 HA LYS 44 HA LYS 44 -11.086 0.072 0.186 319 HB2 LYS 44 2HB LYS 44 -9.941 -0.290 2.988 320 HB3 LYS 44 1HB LYS 44 -10.158 1.277 2.260 321 HG2 LYS 44 2HG LYS 44 -11.939 0.901 3.796 322 HG3 LYS 44 1HG LYS 44 -12.562 0.920 2.157 323 HD2 LYS 44 2HD LYS 44 -12.810 -1.466 2.165 324 HD3 LYS 44 1HD LYS 44 -12.022 -1.591 3.734 325 HE2 LYS 44 2HE LYS 44 -14.443 -1.759 3.972 326 HE3 LYS 44 1HE LYS 44 -13.833 -0.308 4.757 327 HZ1 LYS 44 3HZ LYS 44 -15.874 0.070 3.515 328 HZ2 LYS 44 1HZ LYS 44 -15.146 -0.371 2.077 329 HZ3 LYS 44 2HZ LYS 44 -14.658 1.022 2.895 330 H CYS 45 H CYS 45 -8.597 1.386 1.521 331 HA CYS 45 HA CYS 45 -6.965 1.180 -0.794 332 HB2 CYS 45 2HB CYS 45 -7.129 3.227 0.656 333 HB3 CYS 45 1HB CYS 45 -6.193 2.358 1.870 334 H ILE 46 H ILE 46 -5.447 -0.135 -1.225 335 HA ILE 46 HA ILE 46 -4.356 -1.767 0.937 336 HB ILE 46 HB ILE 46 -4.771 -2.589 -1.967 337 HG12 ILE 46 2HG1 ILE 46 -6.952 -2.422 -0.830 338 HG13 ILE 46 1HG1 ILE 46 -6.540 -4.095 -1.194 339 HG21 ILE 46 1HG2 ILE 46 -3.879 -4.160 0.435 340 HG22 ILE 46 2HG2 ILE 46 -2.904 -3.734 -0.974 341 HG23 ILE 46 3HG2 ILE 46 -4.281 -4.846 -1.132 342 HD11 ILE 46 3HD1 ILE 46 -7.582 -3.881 0.992 343 HD12 ILE 46 1HD1 ILE 46 -6.321 -2.755 1.496 344 HD13 ILE 46 2HD1 ILE 46 -5.914 -4.434 1.133 345 H CYS 47 H CYS 47 -2.170 -1.807 1.003 346 HA CYS 47 HA CYS 47 -0.718 0.097 -0.596 347 HB2 CYS 47 2HB CYS 47 0.252 -1.786 1.573 348 HB3 CYS 47 1HB CYS 47 1.119 -0.393 0.935 349 H TYR 48 H TYR 48 1.327 -0.567 -1.680 350 HA TYR 48 HA TYR 48 1.249 -3.350 -2.634 351 HB2 TYR 48 2HB TYR 48 1.710 -0.875 -4.277 352 HB3 TYR 48 1HB TYR 48 1.937 -2.509 -4.868 353 HD1 TYR 48 1HD TYR 48 -0.035 -3.961 -5.268 354 HD2 TYR 48 2HD TYR 48 -0.489 0.080 -4.026 355 HE1 TYR 48 1HE TYR 48 -2.365 -4.003 -5.983 356 HE2 TYR 48 2HE TYR 48 -2.840 0.031 -4.724 357 HH TYR 48 HH TYR 48 -4.417 -2.874 -5.516 358 H PHE 49 H PHE 49 3.080 -4.381 -2.483 359 HA PHE 49 HA PHE 49 5.560 -2.916 -2.012 360 HB2 PHE 49 2HB PHE 49 4.568 -5.620 -1.136 361 HB3 PHE 49 1HB PHE 49 6.294 -5.296 -1.210 362 HD1 PHE 49 2HD PHE 49 3.160 -3.840 0.214 363 HD2 PHE 49 1HD PHE 49 7.330 -4.478 0.650 364 HE1 PHE 49 2HE PHE 49 3.090 -2.813 2.459 365 HE2 PHE 49 1HE PHE 49 7.262 -3.465 2.885 366 HZ PHE 49 HZ PHE 49 5.138 -2.634 3.790 367 HA PRO 50 HA PRO 50 6.965 -4.478 -5.896 368 HB2 PRO 50 2HB PRO 50 9.618 -4.129 -5.643 369 HB3 PRO 50 1HB PRO 50 8.507 -2.760 -5.756 370 HG2 PRO 50 2HG PRO 50 9.891 -3.889 -3.376 371 HG3 PRO 50 1HG PRO 50 9.489 -2.206 -3.748 372 HD2 PRO 50 2HD PRO 50 8.038 -3.889 -2.036 373 HD3 PRO 50 1HD PRO 50 7.451 -2.379 -2.748 374 H CYS 51 H CYS 51 7.173 -6.470 -6.630 375 HA CYS 51 HA CYS 51 8.886 -8.333 -5.187 376 HB2 CYS 51 2HB CYS 51 6.201 -8.922 -6.466 377 HB3 CYS 51 1HB CYS 51 7.274 -10.127 -5.765 Start of MODEL 12 1 H1 GLN 1 1HT GLN 1 11.374 -6.282 -10.328 2 H2 GLN 1 2HT GLN 1 10.168 -6.639 -11.480 3 H3 GLN 1 3HT GLN 1 9.987 -7.082 -9.854 4 HA GLN 1 HA GLN 1 9.730 -5.033 -9.071 5 HB2 GLN 1 2HB GLN 1 11.373 -3.861 -10.518 6 HB3 GLN 1 1HB GLN 1 10.244 -3.954 -11.858 7 HG2 GLN 1 2HG GLN 1 10.238 -1.739 -10.850 8 HG3 GLN 1 1HG GLN 1 8.676 -2.528 -10.667 9 HE21 GLN 1 1HE2 GLN 1 11.478 -3.294 -8.662 10 HE22 GLN 1 2HE2 GLN 1 10.841 -2.605 -7.226 11 H LYS 2 H LYS 2 7.950 -6.542 -9.046 12 HA LYS 2 HA LYS 2 5.708 -5.459 -10.628 13 HB2 LYS 2 2HB LYS 2 5.946 -8.201 -9.293 14 HB3 LYS 2 1HB LYS 2 4.466 -7.554 -9.950 15 HG2 LYS 2 2HG LYS 2 5.364 -9.127 -11.498 16 HG3 LYS 2 1HG LYS 2 5.525 -7.523 -12.200 17 HD2 LYS 2 2HD LYS 2 7.897 -7.512 -11.551 18 HD3 LYS 2 1HD LYS 2 7.705 -9.120 -10.856 19 HE2 LYS 2 2HE LYS 2 8.690 -9.279 -13.084 20 HE3 LYS 2 1HE LYS 2 7.077 -9.993 -13.064 21 HZ1 LYS 2 3HZ LYS 2 7.781 -7.299 -14.120 22 HZ2 LYS 2 1HZ LYS 2 6.228 -7.947 -14.099 23 HZ3 LYS 2 2HZ LYS 2 7.438 -8.638 -15.028 24 H LEU 3 H LEU 3 3.557 -5.908 -9.071 25 HA LEU 3 HA LEU 3 4.367 -4.555 -6.632 26 HB2 LEU 3 2HB LEU 3 1.787 -4.339 -8.168 27 HB3 LEU 3 1HB LEU 3 2.070 -3.629 -6.603 28 HG LEU 3 HG LEU 3 2.211 -1.931 -8.209 29 HD11 LEU 3 1HD1 LEU 3 3.751 -1.700 -6.378 30 HD12 LEU 3 2HD1 LEU 3 4.445 -1.018 -7.845 31 HD13 LEU 3 3HD1 LEU 3 4.989 -2.591 -7.267 32 HD21 LEU 3 3HD2 LEU 3 2.681 -3.129 -10.237 33 HD22 LEU 3 1HD2 LEU 3 4.286 -3.569 -9.647 34 HD23 LEU 3 2HD2 LEU 3 3.916 -1.887 -10.003 35 H CYS 4 H CYS 4 4.309 -5.729 -5.003 36 HA CYS 4 HA CYS 4 2.684 -8.123 -4.775 37 HB2 CYS 4 2HB CYS 4 4.691 -6.856 -2.867 38 HB3 CYS 4 1HB CYS 4 3.895 -8.389 -2.599 39 H GLN 5 H GLN 5 0.602 -7.758 -4.144 40 HA GLN 5 HA GLN 5 -0.022 -5.430 -2.623 41 HB2 GLN 5 2HB GLN 5 -2.352 -6.342 -2.559 42 HB3 GLN 5 1HB GLN 5 -1.708 -6.033 -4.157 43 HG2 GLN 5 2HG GLN 5 -1.353 -8.399 -4.478 44 HG3 GLN 5 1HG GLN 5 -1.875 -8.721 -2.831 45 HE21 GLN 5 1HE2 GLN 5 -3.524 -6.259 -4.706 46 HE22 GLN 5 2HE2 GLN 5 -4.951 -7.167 -4.984 47 H ARG 6 H ARG 6 -0.445 -5.183 -0.580 48 HA ARG 6 HA ARG 6 -0.566 -7.486 1.187 49 HB2 ARG 6 2HB ARG 6 1.792 -6.917 1.015 50 HB3 ARG 6 1HB ARG 6 1.432 -5.239 1.356 51 HG2 ARG 6 2HG ARG 6 0.775 -5.817 3.622 52 HG3 ARG 6 1HG ARG 6 1.056 -7.529 3.277 53 HD2 ARG 6 2HD ARG 6 3.390 -7.072 2.809 54 HD3 ARG 6 1HD ARG 6 3.132 -5.356 3.089 55 HE ARG 6 HE ARG 6 2.396 -6.309 5.418 56 HH11 ARG 6 1HH1 ARG 6 5.204 -7.219 3.445 57 HH12 ARG 6 2HH1 ARG 6 6.188 -7.612 4.772 58 HH21 ARG 6 1HH2 ARG 6 3.738 -6.817 7.208 59 HH22 ARG 6 2HH2 ARG 6 5.319 -7.390 7.009 60 HA PRO 7 HA PRO 7 -3.399 -4.376 2.853 61 HB2 PRO 7 2HB PRO 7 -4.575 -6.497 4.431 62 HB3 PRO 7 1HB PRO 7 -5.271 -5.596 3.076 63 HG2 PRO 7 2HG PRO 7 -4.611 -8.270 2.948 64 HG3 PRO 7 1HG PRO 7 -4.673 -7.196 1.540 65 HD2 PRO 7 2HD PRO 7 -2.294 -8.090 3.135 66 HD3 PRO 7 1HD PRO 7 -2.487 -7.901 1.375 67 H SER 8 H SER 8 -1.661 -3.562 3.908 68 HA SER 8 HA SER 8 -0.417 -4.688 6.151 69 HB2 SER 8 2HB SER 8 -0.472 -1.895 5.061 70 HB3 SER 8 1HB SER 8 0.642 -2.478 6.299 71 HG SER 8 HG SER 8 1.811 -3.064 4.729 72 H GLY 9 H GLY 9 -0.348 -3.727 8.309 73 HA2 GLY 9 2HA GLY 9 -3.024 -3.290 9.303 74 HA3 GLY 9 1HA GLY 9 -1.578 -3.507 10.272 75 H THR 10 H THR 10 -0.531 -1.301 8.266 76 HA THR 10 HA THR 10 -0.910 0.872 10.007 77 HB THR 10 HB THR 10 0.111 2.084 7.948 78 HG1 THR 10 1HG THR 10 1.117 -0.276 7.002 79 HG21 THR 10 3HG2 THR 10 1.423 1.525 9.874 80 HG22 THR 10 1HG2 THR 10 2.325 1.033 8.443 81 HG23 THR 10 2HG2 THR 10 1.477 -0.179 9.414 82 H TRP 11 H TRP 11 -2.144 0.060 6.830 83 HA TRP 11 HA TRP 11 -4.148 2.056 6.724 84 HB2 TRP 11 2HB TRP 11 -3.883 1.132 4.604 85 HB3 TRP 11 1HB TRP 11 -3.594 -0.485 5.233 86 HD1 TRP 11 HD TRP 11 -6.606 1.904 4.522 87 HE1 TRP 11 1HE TRP 11 -8.714 0.415 4.231 88 HE3 TRP 11 3HE TRP 11 -4.552 -2.659 5.507 89 HZ2 TRP 11 2HZ TRP 11 -9.373 -2.301 4.362 90 HZ3 TRP 11 3HZ TRP 11 -5.978 -4.657 5.384 91 HH2 TRP 11 HH TRP 11 -8.331 -4.480 4.826 92 H SER 12 H SER 12 -6.110 2.156 7.681 93 HA SER 12 HA SER 12 -7.296 -0.257 8.740 94 HB2 SER 12 2HB SER 12 -5.928 0.704 10.594 95 HB3 SER 12 1HB SER 12 -6.832 2.207 10.445 96 HG SER 12 HG SER 12 -8.565 1.303 11.292 97 H GLY 13 H GLY 13 -9.208 -0.209 7.690 98 HA2 GLY 13 2HA GLY 13 -11.408 0.867 8.110 99 HA3 GLY 13 1HA GLY 13 -10.608 2.364 7.653 100 H VAL 14 H VAL 14 -11.816 2.816 5.943 101 HA VAL 14 HA VAL 14 -11.785 0.905 3.734 102 HB VAL 14 HB VAL 14 -14.012 1.207 4.775 103 HG11 VAL 14 1HG1 VAL 14 -13.724 4.075 4.007 104 HG12 VAL 14 2HG1 VAL 14 -13.851 3.403 5.634 105 HG13 VAL 14 3HG1 VAL 14 -15.231 3.325 4.535 106 HG21 VAL 14 3HG2 VAL 14 -13.848 2.360 1.998 107 HG22 VAL 14 1HG2 VAL 14 -15.307 1.714 2.750 108 HG23 VAL 14 2HG2 VAL 14 -13.941 0.648 2.414 109 H CYS 15 H CYS 15 -11.894 2.060 1.576 110 HA CYS 15 HA CYS 15 -9.798 3.926 1.454 111 HB2 CYS 15 2HB CYS 15 -10.137 2.382 -0.353 112 HB3 CYS 15 1HB CYS 15 -11.740 3.042 -0.665 113 H GLY 16 H GLY 16 -9.741 5.989 1.360 114 HA2 GLY 16 2HA GLY 16 -12.194 7.539 0.933 115 HA3 GLY 16 1HA GLY 16 -10.874 8.058 1.986 116 H ASN 17 H ASN 17 -8.634 7.493 0.520 117 HA ASN 17 HA ASN 17 -8.879 8.784 -2.068 118 HB2 ASN 17 2HB ASN 17 -7.263 9.938 0.215 119 HB3 ASN 17 1HB ASN 17 -6.974 10.360 -1.462 120 HD21 ASN 17 1HD2 ASN 17 -8.984 10.795 1.321 121 HD22 ASN 17 2HD2 ASN 17 -9.954 12.040 0.653 122 H ASN 18 H ASN 18 -7.690 7.641 -3.398 123 HA ASN 18 HA ASN 18 -6.084 5.464 -2.776 124 HB2 ASN 18 2HB ASN 18 -5.998 7.167 -5.275 125 HB3 ASN 18 1HB ASN 18 -5.237 5.599 -5.104 126 HD21 ASN 18 1HD2 ASN 18 -6.390 4.725 -6.762 127 HD22 ASN 18 2HD2 ASN 18 -8.064 4.345 -6.617 128 H ASN 19 H ASN 19 -5.068 8.676 -3.803 129 HA ASN 19 HA ASN 19 -2.309 8.115 -3.715 130 HB2 ASN 19 2HB ASN 19 -3.742 10.789 -3.696 131 HB3 ASN 19 1HB ASN 19 -2.003 10.621 -3.848 132 HD21 ASN 19 1HD2 ASN 19 -1.911 11.546 -5.883 133 HD22 ASN 19 2HD2 ASN 19 -2.529 10.774 -7.299 134 H ALA 20 H ALA 20 -4.557 9.197 -1.358 135 HA ALA 20 HA ALA 20 -2.638 10.191 0.494 136 HB1 ALA 20 1HB ALA 20 -4.998 10.924 0.513 137 HB2 ALA 20 2HB ALA 20 -4.454 10.328 2.078 138 HB3 ALA 20 3HB ALA 20 -5.465 9.312 1.054 139 H CYS 21 H CYS 21 -4.377 7.087 0.193 140 HA CYS 21 HA CYS 21 -3.073 6.125 2.539 141 HB2 CYS 21 2HB CYS 21 -4.112 3.925 1.986 142 HB3 CYS 21 1HB CYS 21 -5.259 5.251 2.117 143 H LYS 22 H LYS 22 -2.509 5.870 -0.901 144 HA LYS 22 HA LYS 22 -0.451 4.018 -1.018 145 HB2 LYS 22 2HB LYS 22 -1.381 5.132 -2.995 146 HB3 LYS 22 1HB LYS 22 -0.737 6.672 -2.452 147 HG2 LYS 22 2HG LYS 22 1.516 5.936 -2.844 148 HG3 LYS 22 1HG LYS 22 0.960 4.295 -3.180 149 HD2 LYS 22 2HD LYS 22 1.442 5.378 -5.261 150 HD3 LYS 22 1HD LYS 22 -0.297 5.172 -5.131 151 HE2 LYS 22 2HE LYS 22 0.086 7.347 -6.014 152 HE3 LYS 22 1HE LYS 22 -0.402 7.569 -4.339 153 HZ1 LYS 22 3HZ LYS 22 1.432 8.967 -4.949 154 HZ2 LYS 22 1HZ LYS 22 2.389 7.657 -5.359 155 HZ3 LYS 22 2HZ LYS 22 1.930 7.922 -3.747 156 H ASN 23 H ASN 23 -0.221 7.569 -0.491 157 HA ASN 23 HA ASN 23 2.454 7.797 0.088 158 HB2 ASN 23 2HB ASN 23 0.904 9.632 -0.412 159 HB3 ASN 23 1HB ASN 23 0.077 9.345 1.109 160 HD21 ASN 23 1HD2 ASN 23 0.453 11.315 1.917 161 HD22 ASN 23 2HD2 ASN 23 2.035 11.839 2.376 162 H GLN 24 H GLN 24 -0.341 7.225 2.183 163 HA GLN 24 HA GLN 24 0.885 7.276 4.677 164 HB2 GLN 24 2HB GLN 24 -1.537 7.219 4.384 165 HB3 GLN 24 1HB GLN 24 -1.424 5.593 3.730 166 HG2 GLN 24 2HG GLN 24 -0.579 4.804 5.899 167 HG3 GLN 24 1HG GLN 24 -0.793 6.430 6.547 168 HE21 GLN 24 1HE2 GLN 24 -2.039 3.896 7.288 169 HE22 GLN 24 2HE2 GLN 24 -3.738 4.155 7.135 170 H CYS 25 H CYS 25 0.554 4.556 2.391 171 HA CYS 25 HA CYS 25 1.627 2.613 4.146 172 HB2 CYS 25 2HB CYS 25 1.567 2.701 1.093 173 HB3 CYS 25 1HB CYS 25 2.011 1.278 2.045 174 H ILE 26 H ILE 26 2.988 4.631 1.631 175 HA ILE 26 HA ILE 26 5.646 3.759 1.675 176 HB ILE 26 HB ILE 26 4.467 6.439 0.889 177 HG12 ILE 26 2HG1 ILE 26 5.275 4.153 -0.894 178 HG13 ILE 26 1HG1 ILE 26 3.662 4.274 -0.205 179 HG21 ILE 26 1HG2 ILE 26 6.498 6.732 -0.475 180 HG22 ILE 26 2HG2 ILE 26 7.157 5.233 0.181 181 HG23 ILE 26 3HG2 ILE 26 6.898 6.620 1.240 182 HD11 ILE 26 3HD1 ILE 26 4.941 6.359 -1.950 183 HD12 ILE 26 1HD1 ILE 26 3.300 6.331 -1.293 184 HD13 ILE 26 2HD1 ILE 26 3.785 5.116 -2.482 185 H ARG 27 H ARG 27 3.988 6.241 3.542 186 HA ARG 27 HA ARG 27 6.417 7.170 4.790 187 HB2 ARG 27 2HB ARG 27 3.551 7.755 5.491 188 HB3 ARG 27 1HB ARG 27 4.950 8.613 6.133 189 HG2 ARG 27 2HG ARG 27 4.008 8.560 3.274 190 HG3 ARG 27 1HG ARG 27 3.859 9.902 4.403 191 HD2 ARG 27 2HD ARG 27 6.235 10.194 4.456 192 HD3 ARG 27 1HD ARG 27 6.487 8.727 3.507 193 HE ARG 27 HE ARG 27 4.822 10.377 2.061 194 HH11 ARG 27 1HH1 ARG 27 8.144 10.482 3.270 195 HH12 ARG 27 2HH1 ARG 27 8.773 11.368 1.966 196 HH21 ARG 27 1HH2 ARG 27 5.668 11.612 0.252 197 HH22 ARG 27 2HH2 ARG 27 7.317 12.038 0.194 198 H LEU 28 H LEU 28 4.202 4.594 5.460 199 HA LEU 28 HA LEU 28 5.032 4.708 8.243 200 HB2 LEU 28 2HB LEU 28 2.664 3.451 6.924 201 HB3 LEU 28 1HB LEU 28 3.300 2.720 8.372 202 HG LEU 28 HG LEU 28 1.413 4.175 8.845 203 HD11 LEU 28 1HD1 LEU 28 3.075 3.840 10.565 204 HD12 LEU 28 2HD1 LEU 28 2.390 5.459 10.667 205 HD13 LEU 28 3HD1 LEU 28 3.996 5.227 9.982 206 HD21 LEU 28 3HD2 LEU 28 1.607 6.623 8.685 207 HD22 LEU 28 1HD2 LEU 28 1.670 5.855 7.099 208 HD23 LEU 28 2HD2 LEU 28 3.153 6.438 7.856 209 H GLU 29 H GLU 29 4.602 2.153 5.829 210 HA GLU 29 HA GLU 29 6.861 0.855 7.161 211 HB2 GLU 29 2HB GLU 29 5.907 -1.270 6.220 212 HB3 GLU 29 1HB GLU 29 5.014 -0.522 7.546 213 HG2 GLU 29 2HG GLU 29 3.523 0.472 5.802 214 HG3 GLU 29 1HG GLU 29 4.350 -0.552 4.623 215 H LYS 30 H LYS 30 6.141 2.553 4.595 216 HA LYS 30 HA LYS 30 7.280 3.140 2.811 217 HB2 LYS 30 2HB LYS 30 9.443 1.228 3.719 218 HB3 LYS 30 1HB LYS 30 9.616 2.412 2.433 219 HG2 LYS 30 2HG LYS 30 9.204 4.208 4.070 220 HG3 LYS 30 1HG LYS 30 9.112 2.996 5.344 221 HD2 LYS 30 2HD LYS 30 11.435 2.305 4.769 222 HD3 LYS 30 1HD LYS 30 11.505 3.640 3.616 223 HE2 LYS 30 2HE LYS 30 11.007 5.208 5.472 224 HE3 LYS 30 1HE LYS 30 11.061 3.845 6.584 225 HZ1 LYS 30 3HZ LYS 30 13.397 3.497 5.935 226 HZ2 LYS 30 1HZ LYS 30 13.116 5.004 6.636 227 HZ3 LYS 30 2HZ LYS 30 13.320 4.903 4.975 228 H ALA 31 H ALA 31 5.385 1.885 2.072 229 HA ALA 31 HA ALA 31 6.026 -0.382 0.413 230 HB1 ALA 31 1HB ALA 31 3.760 -0.108 1.315 231 HB2 ALA 31 2HB ALA 31 3.737 -0.116 -0.450 232 HB3 ALA 31 3HB ALA 31 3.588 1.407 0.427 233 H ARG 32 H ARG 32 5.274 -0.055 -2.020 234 HA ARG 32 HA ARG 32 6.851 2.191 -3.018 235 HB2 ARG 32 2HB ARG 32 7.437 0.017 -3.936 236 HB3 ARG 32 1HB ARG 32 5.767 -0.291 -4.367 237 HG2 ARG 32 2HG ARG 32 7.148 0.271 -6.315 238 HG3 ARG 32 1HG ARG 32 5.848 1.432 -6.069 239 HD2 ARG 32 2HD ARG 32 7.973 2.510 -6.677 240 HD3 ARG 32 1HD ARG 32 7.411 3.016 -5.085 241 HE ARG 32 HE ARG 32 9.040 1.029 -4.446 242 HH11 ARG 32 1HH1 ARG 32 9.592 3.724 -6.692 243 HH12 ARG 32 2HH1 ARG 32 11.266 3.770 -6.407 244 HH21 ARG 32 1HH2 ARG 32 11.310 1.136 -4.063 245 HH22 ARG 32 2HH2 ARG 32 12.270 2.269 -4.871 246 H HIS 33 H HIS 33 3.671 0.745 -3.099 247 HA HIS 33 HA HIS 33 2.532 3.175 -4.157 248 HB2 HIS 33 2HB HIS 33 3.220 1.816 -6.122 249 HB3 HIS 33 1HB HIS 33 2.328 0.447 -5.501 250 HD1 HIS 33 1HD HIS 33 1.683 3.954 -6.861 251 HD2 HIS 33 2HD HIS 33 -0.181 0.276 -6.399 252 HE1 HIS 33 1HE HIS 33 -0.580 4.139 -7.999 253 H GLY 34 H GLY 34 -0.009 2.684 -4.213 254 HA2 GLY 34 2HA GLY 34 -0.991 0.654 -2.444 255 HA3 GLY 34 1HA GLY 34 -1.098 2.285 -1.790 256 H SER 35 H SER 35 -3.241 0.415 -2.837 257 HA SER 35 HA SER 35 -4.562 2.431 -4.468 258 HB2 SER 35 2HB SER 35 -4.265 -0.412 -5.503 259 HB3 SER 35 1HB SER 35 -5.144 0.907 -6.271 260 HG SER 35 HG SER 35 -2.641 1.626 -5.692 261 H CYS 36 H CYS 36 -6.837 2.140 -4.572 262 HA CYS 36 HA CYS 36 -7.878 0.644 -2.333 263 HB2 CYS 36 2HB CYS 36 -9.146 2.644 -4.198 264 HB3 CYS 36 1HB CYS 36 -9.939 1.911 -2.807 265 H ASN 37 H ASN 37 -8.142 -1.393 -2.814 266 HA ASN 37 HA ASN 37 -8.994 -2.194 -5.492 267 HB2 ASN 37 2HB ASN 37 -7.037 -3.311 -4.410 268 HB3 ASN 37 1HB ASN 37 -8.116 -3.900 -3.151 269 HD21 ASN 37 1HD2 ASN 37 -7.779 -6.077 -3.623 270 HD22 ASN 37 2HD2 ASN 37 -8.363 -6.779 -5.082 271 H TYR 38 H TYR 38 -10.991 -2.975 -5.882 272 HA TYR 38 HA TYR 38 -12.929 -2.866 -3.785 273 HB2 TYR 38 2HB TYR 38 -13.580 -2.169 -6.042 274 HB3 TYR 38 1HB TYR 38 -13.239 -3.780 -6.657 275 HD1 TYR 38 1HD TYR 38 -15.576 -1.756 -4.662 276 HD2 TYR 38 2HD TYR 38 -14.799 -5.634 -6.249 277 HE1 TYR 38 1HE TYR 38 -17.898 -2.421 -4.191 278 HE2 TYR 38 2HE TYR 38 -17.093 -6.289 -5.815 279 HH TYR 38 HH TYR 38 -19.525 -4.064 -4.977 280 H VAL 39 H VAL 39 -12.987 -4.357 -2.378 281 HA VAL 39 HA VAL 39 -13.189 -7.114 -3.253 282 HB VAL 39 HB VAL 39 -12.155 -7.803 -1.091 283 HG11 VAL 39 1HG1 VAL 39 -9.813 -7.291 -1.615 284 HG12 VAL 39 2HG1 VAL 39 -10.349 -6.063 -2.764 285 HG13 VAL 39 3HG1 VAL 39 -10.725 -7.761 -3.049 286 HG21 VAL 39 3HG2 VAL 39 -11.474 -4.884 -0.785 287 HG22 VAL 39 1HG2 VAL 39 -10.884 -6.190 0.243 288 HG23 VAL 39 2HG2 VAL 39 -12.605 -5.803 0.207 289 H PHE 40 H PHE 40 -14.336 -8.267 -1.349 290 HA PHE 40 HA PHE 40 -16.648 -6.728 -0.758 291 HB2 PHE 40 2HB PHE 40 -16.645 -9.222 -1.160 292 HB3 PHE 40 1HB PHE 40 -15.904 -9.425 0.419 293 HD1 PHE 40 1HD PHE 40 -18.912 -8.147 -1.315 294 HD2 PHE 40 2HD PHE 40 -17.252 -9.546 2.348 295 HE1 PHE 40 1HE PHE 40 -21.154 -8.206 -0.328 296 HE2 PHE 40 2HE PHE 40 -19.493 -9.607 3.337 297 HZ PHE 40 HZ PHE 40 -21.453 -8.936 2.007 298 HA PRO 41 HA PRO 41 -18.009 -6.113 0.407 299 HB2 PRO 41 2HB PRO 41 -19.251 -4.692 2.246 300 HB3 PRO 41 1HB PRO 41 -18.921 -6.403 2.515 301 HG2 PRO 41 2HG PRO 41 -17.608 -4.033 3.730 302 HG3 PRO 41 1HG PRO 41 -17.833 -5.661 4.387 303 HD2 PRO 41 2HD PRO 41 -15.506 -4.593 3.069 304 HD3 PRO 41 1HD PRO 41 -15.738 -6.228 3.721 305 H ALA 42 H ALA 42 -15.430 -4.067 0.770 306 HA ALA 42 HA ALA 42 -16.595 -1.960 -0.778 307 HB1 ALA 42 1HB ALA 42 -16.077 -0.165 0.816 308 HB2 ALA 42 2HB ALA 42 -15.621 -1.370 2.021 309 HB3 ALA 42 3HB ALA 42 -17.290 -1.272 1.460 310 H HIS 43 H HIS 43 -14.877 -0.226 -1.135 311 HA HIS 43 HA HIS 43 -12.487 -1.405 -2.053 312 HB2 HIS 43 2HB HIS 43 -13.276 1.489 -1.699 313 HB3 HIS 43 1HB HIS 43 -11.729 0.997 -2.362 314 HD1 HIS 43 1HD HIS 43 -15.103 1.866 -3.380 315 HD2 HIS 43 2HD HIS 43 -12.054 -0.561 -4.816 316 HE1 HIS 43 1HE HIS 43 -15.623 1.471 -5.799 317 H LYS 44 H LYS 44 -10.840 -2.016 -0.894 318 HA LYS 44 HA LYS 44 -10.199 -0.566 1.585 319 HB2 LYS 44 2HB LYS 44 -9.349 -3.349 0.736 320 HB3 LYS 44 1HB LYS 44 -8.970 -2.557 2.261 321 HG2 LYS 44 2HG LYS 44 -11.385 -2.532 2.800 322 HG3 LYS 44 1HG LYS 44 -11.698 -3.426 1.315 323 HD2 LYS 44 2HD LYS 44 -10.232 -5.248 2.127 324 HD3 LYS 44 1HD LYS 44 -10.001 -4.362 3.631 325 HE2 LYS 44 2HE LYS 44 -12.429 -4.489 4.057 326 HE3 LYS 44 1HE LYS 44 -12.623 -5.411 2.570 327 HZ1 LYS 44 3HZ LYS 44 -11.072 -6.243 4.960 328 HZ2 LYS 44 1HZ LYS 44 -11.180 -7.142 3.539 329 HZ3 LYS 44 2HZ LYS 44 -12.547 -6.863 4.472 330 H CYS 45 H CYS 45 -7.958 0.073 1.853 331 HA CYS 45 HA CYS 45 -6.700 0.314 -0.750 332 HB2 CYS 45 2HB CYS 45 -7.023 2.381 0.668 333 HB3 CYS 45 1HB CYS 45 -5.862 1.694 1.803 334 H ILE 46 H ILE 46 -5.235 -0.976 -1.280 335 HA ILE 46 HA ILE 46 -3.997 -2.667 0.761 336 HB ILE 46 HB ILE 46 -4.017 -3.047 -2.248 337 HG12 ILE 46 2HG1 ILE 46 -6.352 -3.013 -1.422 338 HG13 ILE 46 1HG1 ILE 46 -5.877 -4.602 -2.001 339 HG21 ILE 46 1HG2 ILE 46 -3.451 -4.877 0.064 340 HG22 ILE 46 2HG2 ILE 46 -2.316 -4.355 -1.194 341 HG23 ILE 46 3HG2 ILE 46 -3.683 -5.415 -1.587 342 HD11 ILE 46 3HD1 ILE 46 -5.574 -5.347 0.281 343 HD12 ILE 46 1HD1 ILE 46 -7.211 -4.747 0.016 344 HD13 ILE 46 2HD1 ILE 46 -6.037 -3.749 0.885 345 H CYS 47 H CYS 47 -1.772 -2.523 1.037 346 HA CYS 47 HA CYS 47 -0.437 -0.373 -0.359 347 HB2 CYS 47 2HB CYS 47 0.561 -2.245 1.812 348 HB3 CYS 47 1HB CYS 47 1.407 -0.822 1.220 349 H TYR 48 H TYR 48 1.153 -0.671 -1.838 350 HA TYR 48 HA TYR 48 1.573 -3.433 -2.678 351 HB2 TYR 48 2HB TYR 48 1.307 -0.924 -4.305 352 HB3 TYR 48 1HB TYR 48 2.039 -2.385 -4.965 353 HD1 TYR 48 1HD TYR 48 -1.101 -0.861 -3.745 354 HD2 TYR 48 2HD TYR 48 0.679 -4.309 -5.510 355 HE1 TYR 48 1HE TYR 48 -3.324 -1.747 -4.309 356 HE2 TYR 48 2HE TYR 48 -1.509 -5.167 -6.088 357 HH TYR 48 HH TYR 48 -4.242 -3.405 -6.116 358 H PHE 49 H PHE 49 3.454 -4.164 -2.561 359 HA PHE 49 HA PHE 49 5.727 -2.354 -2.168 360 HB2 PHE 49 2HB PHE 49 5.253 -5.217 -1.283 361 HB3 PHE 49 1HB PHE 49 6.780 -4.370 -1.069 362 HD1 PHE 49 1HD PHE 49 3.217 -4.412 -0.090 363 HD2 PHE 49 2HD PHE 49 7.088 -2.841 0.701 364 HE1 PHE 49 1HE PHE 49 2.402 -3.469 2.032 365 HE2 PHE 49 2HE PHE 49 6.269 -1.901 2.821 366 HZ PHE 49 HZ PHE 49 3.916 -2.227 3.479 367 HA PRO 50 HA PRO 50 7.308 -3.887 -5.967 368 HB2 PRO 50 2HB PRO 50 9.961 -3.693 -5.680 369 HB3 PRO 50 1HB PRO 50 8.929 -2.260 -5.735 370 HG2 PRO 50 2HG PRO 50 10.130 -3.636 -3.371 371 HG3 PRO 50 1HG PRO 50 10.004 -1.902 -3.715 372 HD2 PRO 50 2HD PRO 50 8.293 -3.262 -2.059 373 HD3 PRO 50 1HD PRO 50 7.842 -1.788 -2.935 374 H CYS 51 H CYS 51 7.290 -5.877 -6.659 375 HA CYS 51 HA CYS 51 8.635 -8.032 -5.215 376 HB2 CYS 51 2HB CYS 51 7.229 -8.231 -7.873 377 HB3 CYS 51 1HB CYS 51 7.525 -9.517 -6.721 Start of MODEL 13 1 H1 GLN 1 1HT GLN 1 11.153 -7.587 -10.612 2 H2 GLN 1 2HT GLN 1 10.567 -7.571 -9.040 3 H3 GLN 1 3HT GLN 1 12.114 -6.949 -9.361 4 HA GLN 1 HA GLN 1 10.498 -5.242 -8.969 5 HB2 GLN 1 2HB GLN 1 11.366 -5.403 -11.862 6 HB3 GLN 1 1HB GLN 1 10.714 -3.962 -11.107 7 HG2 GLN 1 2HG GLN 1 12.626 -3.999 -9.525 8 HG3 GLN 1 1HG GLN 1 13.292 -5.354 -10.432 9 HE21 GLN 1 1HE2 GLN 1 12.436 -4.269 -13.060 10 HE22 GLN 1 2HE2 GLN 1 13.474 -2.932 -13.345 11 H LYS 2 H LYS 2 8.474 -5.836 -8.510 12 HA LYS 2 HA LYS 2 6.537 -5.288 -10.503 13 HB2 LYS 2 2HB LYS 2 6.742 -7.728 -10.881 14 HB3 LYS 2 1HB LYS 2 6.564 -8.022 -9.155 15 HG2 LYS 2 2HG LYS 2 4.294 -7.036 -9.251 16 HG3 LYS 2 1HG LYS 2 4.476 -6.847 -10.989 17 HD2 LYS 2 2HD LYS 2 4.628 -9.246 -11.260 18 HD3 LYS 2 1HD LYS 2 4.569 -9.471 -9.506 19 HE2 LYS 2 2HE LYS 2 2.399 -8.186 -11.162 20 HE3 LYS 2 1HE LYS 2 2.385 -9.864 -10.631 21 HZ1 LYS 2 3HZ LYS 2 2.355 -7.474 -8.813 22 HZ2 LYS 2 1HZ LYS 2 2.348 -9.085 -8.331 23 HZ3 LYS 2 2HZ LYS 2 1.055 -8.466 -9.162 24 H LEU 3 H LEU 3 4.720 -4.541 -9.459 25 HA LEU 3 HA LEU 3 5.034 -4.086 -6.645 26 HB2 LEU 3 2HB LEU 3 2.778 -3.404 -8.507 27 HB3 LEU 3 1HB LEU 3 2.874 -2.895 -6.841 28 HG LEU 3 HG LEU 3 4.727 -2.064 -9.066 29 HD11 LEU 3 1HD1 LEU 3 2.539 -1.021 -9.153 30 HD12 LEU 3 2HD1 LEU 3 3.793 0.134 -8.710 31 HD13 LEU 3 3HD1 LEU 3 2.708 -0.507 -7.473 32 HD21 LEU 3 3HD2 LEU 3 4.753 -1.315 -6.140 33 HD22 LEU 3 1HD2 LEU 3 5.745 -0.572 -7.396 34 HD23 LEU 3 2HD2 LEU 3 5.971 -2.270 -6.985 35 H CYS 4 H CYS 4 4.635 -5.581 -5.341 36 HA CYS 4 HA CYS 4 2.546 -7.515 -5.909 37 HB2 CYS 4 2HB CYS 4 3.699 -8.802 -4.020 38 HB3 CYS 4 1HB CYS 4 4.605 -8.624 -5.517 39 H GLN 5 H GLN 5 0.757 -7.537 -4.702 40 HA GLN 5 HA GLN 5 0.423 -5.376 -2.858 41 HB2 GLN 5 2HB GLN 5 -1.911 -6.045 -2.681 42 HB3 GLN 5 1HB GLN 5 -1.415 -5.907 -4.351 43 HG2 GLN 5 2HG GLN 5 -1.350 -8.284 -4.600 44 HG3 GLN 5 1HG GLN 5 -1.604 -8.516 -2.875 45 HE21 GLN 5 1HE2 GLN 5 -3.369 -6.039 -4.638 46 HE22 GLN 5 2HE2 GLN 5 -4.880 -6.854 -4.595 47 H ARG 6 H ARG 6 0.134 -5.434 -0.757 48 HA ARG 6 HA ARG 6 0.341 -7.982 0.638 49 HB2 ARG 6 2HB ARG 6 2.589 -7.019 0.565 50 HB3 ARG 6 1HB ARG 6 1.969 -5.492 1.168 51 HG2 ARG 6 2HG ARG 6 1.391 -6.540 3.290 52 HG3 ARG 6 1HG ARG 6 1.957 -8.099 2.689 53 HD2 ARG 6 2HD ARG 6 3.623 -5.613 3.052 54 HD3 ARG 6 1HD ARG 6 3.652 -7.048 4.081 55 HE ARG 6 HE ARG 6 4.139 -8.029 1.633 56 HH11 ARG 6 1HH1 ARG 6 5.708 -5.531 3.583 57 HH12 ARG 6 2HH1 ARG 6 7.223 -5.667 2.804 58 HH21 ARG 6 1HH2 ARG 6 6.209 -8.243 0.594 59 HH22 ARG 6 2HH2 ARG 6 7.518 -7.272 1.075 60 HA PRO 7 HA PRO 7 -3.187 -6.174 2.746 61 HB2 PRO 7 2HB PRO 7 -2.176 -8.024 4.862 62 HB3 PRO 7 1HB PRO 7 -3.820 -7.820 4.239 63 HG2 PRO 7 2HG PRO 7 -2.358 -9.920 3.532 64 HG3 PRO 7 1HG PRO 7 -3.416 -9.109 2.363 65 HD2 PRO 7 2HD PRO 7 -0.448 -9.001 2.629 66 HD3 PRO 7 1HD PRO 7 -1.463 -8.933 1.172 67 H SER 8 H SER 8 -2.649 -4.200 3.269 68 HA SER 8 HA SER 8 -0.465 -3.140 4.388 69 HB2 SER 8 2HB SER 8 -3.261 -2.204 4.670 70 HB3 SER 8 1HB SER 8 -1.797 -1.232 4.339 71 HG SER 8 HG SER 8 -3.399 -1.925 2.584 72 H GLY 9 H GLY 9 0.238 -2.861 6.474 73 HA2 GLY 9 2HA GLY 9 -1.440 -4.001 8.574 74 HA3 GLY 9 1HA GLY 9 0.293 -3.723 8.682 75 H THR 10 H THR 10 0.141 -1.073 7.542 76 HA THR 10 HA THR 10 -0.511 0.307 9.935 77 HB THR 10 HB THR 10 1.394 1.076 8.632 78 HG1 THR 10 1HG THR 10 0.748 2.771 9.642 79 HG21 THR 10 3HG2 THR 10 -0.593 1.831 6.475 80 HG22 THR 10 1HG2 THR 10 0.589 0.527 6.369 81 HG23 THR 10 2HG2 THR 10 1.129 2.204 6.464 82 H TRP 11 H TRP 11 -2.004 0.050 6.788 83 HA TRP 11 HA TRP 11 -4.144 1.774 7.115 84 HB2 TRP 11 2HB TRP 11 -4.062 1.060 4.948 85 HB3 TRP 11 1HB TRP 11 -3.551 -0.554 5.401 86 HD1 TRP 11 HD TRP 11 -6.782 1.526 4.844 87 HE1 TRP 11 1HE TRP 11 -8.765 -0.074 4.622 88 HE3 TRP 11 3HE TRP 11 -4.432 -2.935 5.899 89 HZ2 TRP 11 2HZ TRP 11 -9.270 -2.830 4.796 90 HZ3 TRP 11 3HZ TRP 11 -5.732 -4.976 5.790 91 HH2 TRP 11 HH TRP 11 -8.114 -4.935 5.272 92 H SER 12 H SER 12 -5.941 1.738 8.187 93 HA SER 12 HA SER 12 -7.247 -0.641 8.989 94 HB2 SER 12 2HB SER 12 -7.388 0.236 11.415 95 HB3 SER 12 1HB SER 12 -5.880 -0.536 10.928 96 HG SER 12 HG SER 12 -5.106 1.230 11.738 97 H GLY 13 H GLY 13 -8.986 -0.030 7.833 98 HA2 GLY 13 2HA GLY 13 -11.035 1.330 8.638 99 HA3 GLY 13 1HA GLY 13 -9.991 2.668 8.173 100 H VAL 14 H VAL 14 -11.543 3.233 6.588 101 HA VAL 14 HA VAL 14 -11.912 1.346 4.401 102 HB VAL 14 HB VAL 14 -13.839 2.698 5.286 103 HG11 VAL 14 1HG1 VAL 14 -12.417 5.033 4.026 104 HG12 VAL 14 2HG1 VAL 14 -12.692 4.784 5.745 105 HG13 VAL 14 3HG1 VAL 14 -14.060 5.059 4.667 106 HG21 VAL 14 3HG2 VAL 14 -13.993 1.735 3.061 107 HG22 VAL 14 1HG2 VAL 14 -13.151 3.126 2.377 108 HG23 VAL 14 2HG2 VAL 14 -14.757 3.326 3.069 109 H CYS 15 H CYS 15 -11.247 1.820 2.268 110 HA CYS 15 HA CYS 15 -9.084 3.744 2.078 111 HB2 CYS 15 2HB CYS 15 -8.861 1.409 1.145 112 HB3 CYS 15 1HB CYS 15 -10.144 1.804 0.010 113 H GLY 16 H GLY 16 -9.984 5.723 1.899 114 HA2 GLY 16 2HA GLY 16 -12.382 6.055 0.302 115 HA3 GLY 16 1HA GLY 16 -11.600 7.277 1.296 116 H ASN 17 H ASN 17 -8.984 6.884 0.246 117 HA ASN 17 HA ASN 17 -9.359 7.615 -2.545 118 HB2 ASN 17 2HB ASN 17 -7.877 9.249 -0.505 119 HB3 ASN 17 1HB ASN 17 -7.501 9.360 -2.218 120 HD21 ASN 17 1HD2 ASN 17 -9.767 10.114 0.287 121 HD22 ASN 17 2HD2 ASN 17 -10.737 11.165 -0.680 122 H ASN 18 H ASN 18 -8.083 6.693 -3.847 123 HA ASN 18 HA ASN 18 -6.297 4.653 -3.150 124 HB2 ASN 18 2HB ASN 18 -6.543 6.252 -5.711 125 HB3 ASN 18 1HB ASN 18 -5.617 4.769 -5.546 126 HD21 ASN 18 1HD2 ASN 18 -6.660 2.833 -5.733 127 HD22 ASN 18 2HD2 ASN 18 -8.358 2.698 -5.993 128 H ASN 19 H ASN 19 -5.777 7.957 -4.268 129 HA ASN 19 HA ASN 19 -2.964 7.870 -4.153 130 HB2 ASN 19 2HB ASN 19 -3.049 10.400 -4.207 131 HB3 ASN 19 1HB ASN 19 -3.883 9.595 -5.522 132 HD21 ASN 19 1HD2 ASN 19 -5.039 11.500 -5.900 133 HD22 ASN 19 2HD2 ASN 19 -6.334 12.009 -4.882 134 H ALA 20 H ALA 20 -5.313 8.684 -1.764 135 HA ALA 20 HA ALA 20 -3.513 9.803 0.122 136 HB1 ALA 20 1HB ALA 20 -5.941 10.248 0.162 137 HB2 ALA 20 2HB ALA 20 -5.340 9.640 1.704 138 HB3 ALA 20 3HB ALA 20 -6.215 8.567 0.617 139 H CYS 21 H CYS 21 -4.928 6.519 -0.201 140 HA CYS 21 HA CYS 21 -3.482 5.742 2.129 141 HB2 CYS 21 2HB CYS 21 -4.399 3.571 1.888 142 HB3 CYS 21 1HB CYS 21 -5.662 4.694 1.409 143 H LYS 22 H LYS 22 -2.883 5.716 -1.286 144 HA LYS 22 HA LYS 22 -0.690 4.050 -1.574 145 HB2 LYS 22 2HB LYS 22 -1.802 5.431 -3.339 146 HB3 LYS 22 1HB LYS 22 -1.038 6.857 -2.669 147 HG2 LYS 22 2HG LYS 22 1.179 5.729 -3.174 148 HG3 LYS 22 1HG LYS 22 0.253 4.545 -4.096 149 HD2 LYS 22 2HD LYS 22 0.333 7.532 -4.589 150 HD3 LYS 22 1HD LYS 22 1.086 6.289 -5.575 151 HE2 LYS 22 2HE LYS 22 -1.047 5.424 -6.214 152 HE3 LYS 22 1HE LYS 22 -1.889 6.493 -5.100 153 HZ1 LYS 22 3HZ LYS 22 -0.319 7.345 -7.478 154 HZ2 LYS 22 1HZ LYS 22 -1.109 8.382 -6.423 155 HZ3 LYS 22 2HZ LYS 22 -1.993 7.318 -7.380 156 H ASN 23 H ASN 23 -0.762 7.497 -0.789 157 HA ASN 23 HA ASN 23 1.908 7.771 -0.042 158 HB2 ASN 23 2HB ASN 23 0.670 9.685 -0.731 159 HB3 ASN 23 1HB ASN 23 -0.565 9.406 0.485 160 HD21 ASN 23 1HD2 ASN 23 -0.251 10.116 2.508 161 HD22 ASN 23 2HD2 ASN 23 1.035 11.160 2.962 162 H GLN 24 H GLN 24 -0.991 7.003 1.797 163 HA GLN 24 HA GLN 24 0.069 7.224 4.372 164 HB2 GLN 24 2HB GLN 24 -2.381 6.969 3.702 165 HB3 GLN 24 1HB GLN 24 -2.048 5.261 3.471 166 HG2 GLN 24 2HG GLN 24 -1.611 6.629 6.106 167 HG3 GLN 24 1HG GLN 24 -3.172 5.977 5.631 168 HE21 GLN 24 1HE2 GLN 24 -1.365 5.292 7.806 169 HE22 GLN 24 2HE2 GLN 24 -0.981 3.623 7.663 170 H CYS 25 H CYS 25 0.076 4.491 2.075 171 HA CYS 25 HA CYS 25 1.266 2.649 3.860 172 HB2 CYS 25 2HB CYS 25 1.300 2.801 0.826 173 HB3 CYS 25 1HB CYS 25 2.007 1.476 1.747 174 H ILE 26 H ILE 26 2.538 4.662 1.290 175 HA ILE 26 HA ILE 26 5.236 4.067 1.392 176 HB ILE 26 HB ILE 26 3.771 6.571 0.548 177 HG12 ILE 26 2HG1 ILE 26 4.956 4.409 -1.176 178 HG13 ILE 26 1HG1 ILE 26 3.310 4.329 -0.556 179 HG21 ILE 26 1HG2 ILE 26 5.762 7.142 -0.771 180 HG22 ILE 26 2HG2 ILE 26 6.626 5.790 -0.034 181 HG23 ILE 26 3HG2 ILE 26 6.097 7.147 0.961 182 HD11 ILE 26 3HD1 ILE 26 2.725 6.295 -1.667 183 HD12 ILE 26 1HD1 ILE 26 3.419 5.183 -2.839 184 HD13 ILE 26 2HD1 ILE 26 4.378 6.568 -2.261 185 H ARG 27 H ARG 27 3.406 6.424 3.274 186 HA ARG 27 HA ARG 27 5.821 7.449 4.422 187 HB2 ARG 27 2HB ARG 27 2.968 8.147 4.820 188 HB3 ARG 27 1HB ARG 27 4.251 8.841 5.809 189 HG2 ARG 27 2HG ARG 27 5.315 9.637 3.703 190 HG3 ARG 27 1HG ARG 27 3.870 9.089 2.840 191 HD2 ARG 27 2HD ARG 27 2.509 10.472 4.239 192 HD3 ARG 27 1HD ARG 27 3.923 11.057 5.103 193 HE ARG 27 HE ARG 27 3.525 11.482 2.225 194 HH11 ARG 27 1HH1 ARG 27 4.405 12.763 5.436 195 HH12 ARG 27 2HH1 ARG 27 4.748 14.325 4.847 196 HH21 ARG 27 1HH2 ARG 27 4.016 13.673 1.481 197 HH22 ARG 27 2HH2 ARG 27 4.505 14.849 2.613 198 H LEU 28 H LEU 28 3.526 4.975 5.341 199 HA LEU 28 HA LEU 28 4.593 5.338 8.021 200 HB2 LEU 28 2HB LEU 28 1.911 4.213 7.285 201 HB3 LEU 28 1HB LEU 28 2.623 3.905 8.852 202 HG LEU 28 HG LEU 28 2.769 6.456 9.091 203 HD11 LEU 28 1HD1 LEU 28 0.790 6.407 6.855 204 HD12 LEU 28 2HD1 LEU 28 2.394 7.141 6.849 205 HD13 LEU 28 3HD1 LEU 28 1.133 7.785 7.901 206 HD21 LEU 28 3HD2 LEU 28 1.252 5.173 10.423 207 HD22 LEU 28 1HD2 LEU 28 0.093 5.091 9.095 208 HD23 LEU 28 2HD2 LEU 28 0.439 6.636 9.867 209 H GLU 29 H GLU 29 3.790 2.658 5.829 210 HA GLU 29 HA GLU 29 5.847 1.253 7.364 211 HB2 GLU 29 2HB GLU 29 4.969 -0.891 6.505 212 HB3 GLU 29 1HB GLU 29 3.812 -0.029 7.505 213 HG2 GLU 29 2HG GLU 29 2.614 0.643 5.474 214 HG3 GLU 29 1HG GLU 29 3.799 -0.237 4.500 215 H LYS 30 H LYS 30 5.457 2.964 4.816 216 HA LYS 30 HA LYS 30 6.624 3.518 3.066 217 HB2 LYS 30 2HB LYS 30 8.866 1.943 4.308 218 HB3 LYS 30 1HB LYS 30 9.027 3.123 3.013 219 HG2 LYS 30 2HG LYS 30 8.064 4.836 4.559 220 HG3 LYS 30 1HG LYS 30 8.141 3.636 5.844 221 HD2 LYS 30 2HD LYS 30 10.081 5.011 6.016 222 HD3 LYS 30 1HD LYS 30 10.605 3.446 5.386 223 HE2 LYS 30 2HE LYS 30 11.682 5.268 4.199 224 HE3 LYS 30 1HE LYS 30 10.611 4.389 3.113 225 HZ1 LYS 30 3HZ LYS 30 8.941 6.160 3.440 226 HZ2 LYS 30 1HZ LYS 30 10.372 6.766 2.825 227 HZ3 LYS 30 2HZ LYS 30 9.998 6.984 4.446 228 H ALA 31 H ALA 31 5.018 2.068 2.150 229 HA ALA 31 HA ALA 31 6.079 -0.181 0.699 230 HB1 ALA 31 1HB ALA 31 3.714 -0.102 1.392 231 HB2 ALA 31 2HB ALA 31 3.891 -0.274 -0.355 232 HB3 ALA 31 3HB ALA 31 3.473 1.294 0.335 233 H ARG 32 H ARG 32 5.431 -0.030 -1.812 234 HA ARG 32 HA ARG 32 6.994 2.228 -2.809 235 HB2 ARG 32 2HB ARG 32 7.588 -0.097 -3.479 236 HB3 ARG 32 1HB ARG 32 6.011 -0.263 -4.235 237 HG2 ARG 32 2HG ARG 32 7.620 0.165 -5.941 238 HG3 ARG 32 1HG ARG 32 6.632 1.615 -5.747 239 HD2 ARG 32 2HD ARG 32 8.411 2.594 -4.333 240 HD3 ARG 32 1HD ARG 32 9.391 1.160 -4.616 241 HE ARG 32 HE ARG 32 8.565 2.281 -7.054 242 HH11 ARG 32 1HH1 ARG 32 10.845 2.891 -4.406 243 HH12 ARG 32 2HH1 ARG 32 11.962 3.754 -5.358 244 HH21 ARG 32 1HH2 ARG 32 10.116 3.449 -8.380 245 HH22 ARG 32 2HH2 ARG 32 11.528 4.090 -7.686 246 H HIS 33 H HIS 33 3.826 0.812 -2.788 247 HA HIS 33 HA HIS 33 2.591 3.151 -3.878 248 HB2 HIS 33 2HB HIS 33 3.224 1.888 -5.919 249 HB3 HIS 33 1HB HIS 33 2.453 0.446 -5.309 250 HD1 HIS 33 1HD HIS 33 1.637 3.871 -6.665 251 HD2 HIS 33 2HD HIS 33 -0.224 0.239 -5.898 252 HE1 HIS 33 1HE HIS 33 -0.657 4.047 -7.664 253 H GLY 34 H GLY 34 0.060 2.602 -3.831 254 HA2 GLY 34 2HA GLY 34 -0.800 0.457 -2.191 255 HA3 GLY 34 1HA GLY 34 -0.842 2.006 -1.343 256 H SER 35 H SER 35 -3.142 0.385 -2.254 257 HA SER 35 HA SER 35 -4.580 2.536 -3.492 258 HB2 SER 35 2HB SER 35 -3.382 1.661 -5.461 259 HB3 SER 35 1HB SER 35 -4.078 0.073 -5.161 260 HG SER 35 HG SER 35 -5.921 0.698 -5.928 261 H CYS 36 H CYS 36 -6.793 2.247 -3.462 262 HA CYS 36 HA CYS 36 -8.028 0.278 -1.873 263 HB2 CYS 36 2HB CYS 36 -9.274 1.811 -4.181 264 HB3 CYS 36 1HB CYS 36 -10.113 1.119 -2.804 265 H ASN 37 H ASN 37 -8.158 -1.801 -2.438 266 HA ASN 37 HA ASN 37 -8.128 -2.403 -5.324 267 HB2 ASN 37 2HB ASN 37 -5.973 -2.994 -4.325 268 HB3 ASN 37 1HB ASN 37 -6.787 -4.008 -3.143 269 HD21 ASN 37 1HD2 ASN 37 -5.955 -3.674 -6.526 270 HD22 ASN 37 2HD2 ASN 37 -6.153 -5.341 -6.923 271 H TYR 38 H TYR 38 -9.695 -2.953 -2.353 272 HA TYR 38 HA TYR 38 -11.173 -5.155 -3.542 273 HB2 TYR 38 2HB TYR 38 -10.390 -5.292 -1.098 274 HB3 TYR 38 1HB TYR 38 -11.582 -4.048 -0.742 275 HD1 TYR 38 1HD TYR 38 -11.398 -7.400 -2.404 276 HD2 TYR 38 2HD TYR 38 -13.685 -4.759 0.016 277 HE1 TYR 38 1HE TYR 38 -13.097 -9.131 -2.127 278 HE2 TYR 38 2HE TYR 38 -15.386 -6.482 0.299 279 HH TYR 38 HH TYR 38 -16.168 -8.493 -0.863 280 H VAL 39 H VAL 39 -13.673 -4.846 -2.676 281 HA VAL 39 HA VAL 39 -14.561 -2.411 -4.012 282 HB VAL 39 HB VAL 39 -16.337 -3.850 -5.085 283 HG11 VAL 39 1HG1 VAL 39 -14.896 -4.773 -6.820 284 HG12 VAL 39 2HG1 VAL 39 -13.496 -4.586 -5.764 285 HG13 VAL 39 3HG1 VAL 39 -14.357 -3.161 -6.343 286 HG21 VAL 39 3HG2 VAL 39 -14.608 -6.115 -4.072 287 HG22 VAL 39 1HG2 VAL 39 -15.946 -6.277 -5.209 288 HG23 VAL 39 2HG2 VAL 39 -16.254 -5.755 -3.553 289 H PHE 40 H PHE 40 -17.255 -3.020 -3.784 290 HA PHE 40 HA PHE 40 -17.905 -2.276 -1.168 291 HB2 PHE 40 2HB PHE 40 -19.318 -1.919 -3.218 292 HB3 PHE 40 1HB PHE 40 -19.667 -3.638 -3.246 293 HD1 PHE 40 2HD PHE 40 -20.138 -0.509 -1.353 294 HD2 PHE 40 1HD PHE 40 -21.385 -4.544 -1.875 295 HE1 PHE 40 2HE PHE 40 -22.060 -0.100 0.117 296 HE2 PHE 40 1HE PHE 40 -23.312 -4.140 -0.406 297 HZ PHE 40 HZ PHE 40 -23.650 -1.912 0.595 298 HA PRO 41 HA PRO 41 -19.485 -2.602 0.359 299 HB2 PRO 41 2HB PRO 41 -19.332 -3.519 3.036 300 HB3 PRO 41 1HB PRO 41 -20.748 -3.496 1.984 301 HG2 PRO 41 2HG PRO 41 -19.491 -5.796 2.913 302 HG3 PRO 41 1HG PRO 41 -20.563 -5.717 1.508 303 HD2 PRO 41 2HD PRO 41 -17.573 -5.708 1.615 304 HD3 PRO 41 1HD PRO 41 -18.652 -6.516 0.458 305 H ALA 42 H ALA 42 -16.410 -3.915 1.148 306 HA ALA 42 HA ALA 42 -15.721 -1.410 2.488 307 HB1 ALA 42 1HB ALA 42 -14.732 -4.129 3.330 308 HB2 ALA 42 2HB ALA 42 -15.951 -3.176 4.174 309 HB3 ALA 42 3HB ALA 42 -14.293 -2.585 4.059 310 H HIS 43 H HIS 43 -14.791 -0.555 0.691 311 HA HIS 43 HA HIS 43 -12.790 -1.777 -0.857 312 HB2 HIS 43 2HB HIS 43 -13.193 1.180 -0.286 313 HB3 HIS 43 1HB HIS 43 -12.174 0.506 -1.552 314 HD1 HIS 43 1HD HIS 43 -15.746 1.256 -0.733 315 HD2 HIS 43 2HD HIS 43 -13.529 -0.525 -3.740 316 HE1 HIS 43 1HE HIS 43 -17.314 1.037 -2.697 317 H LYS 44 H LYS 44 -11.130 -2.633 0.123 318 HA LYS 44 HA LYS 44 -9.802 -1.330 2.376 319 HB2 LYS 44 2HB LYS 44 -9.036 -3.926 1.033 320 HB3 LYS 44 1HB LYS 44 -8.549 -3.288 2.608 321 HG2 LYS 44 2HG LYS 44 -10.787 -3.617 3.489 322 HG3 LYS 44 1HG LYS 44 -11.368 -4.123 1.907 323 HD2 LYS 44 2HD LYS 44 -9.280 -5.586 3.544 324 HD3 LYS 44 1HD LYS 44 -10.982 -6.032 3.445 325 HE2 LYS 44 2HE LYS 44 -10.720 -6.383 1.015 326 HE3 LYS 44 1HE LYS 44 -9.013 -5.974 1.151 327 HZ1 LYS 44 3HZ LYS 44 -10.362 -8.293 2.427 328 HZ2 LYS 44 1HZ LYS 44 -8.734 -7.918 2.619 329 HZ3 LYS 44 2HZ LYS 44 -9.328 -8.351 1.113 330 H CYS 45 H CYS 45 -7.582 -0.698 2.288 331 HA CYS 45 HA CYS 45 -6.578 -0.359 -0.427 332 HB2 CYS 45 2HB CYS 45 -6.620 1.688 1.005 333 HB3 CYS 45 1HB CYS 45 -5.544 0.873 2.143 334 H ILE 46 H ILE 46 -4.874 -1.450 -1.063 335 HA ILE 46 HA ILE 46 -3.607 -3.175 0.939 336 HB ILE 46 HB ILE 46 -3.689 -3.737 -2.055 337 HG12 ILE 46 2HG1 ILE 46 -6.035 -3.656 -1.210 338 HG13 ILE 46 1HG1 ILE 46 -5.535 -5.265 -1.733 339 HG21 ILE 46 1HG2 ILE 46 -3.242 -5.429 0.386 340 HG22 ILE 46 2HG2 ILE 46 -2.003 -4.940 -0.774 341 HG23 ILE 46 3HG2 ILE 46 -3.298 -6.058 -1.253 342 HD11 ILE 46 3HD1 ILE 46 -5.737 -4.305 1.119 343 HD12 ILE 46 1HD1 ILE 46 -5.227 -5.912 0.593 344 HD13 ILE 46 2HD1 ILE 46 -6.878 -5.368 0.283 345 H CYS 47 H CYS 47 -1.342 -3.059 0.997 346 HA CYS 47 HA CYS 47 -0.291 -0.756 -0.416 347 HB2 CYS 47 2HB CYS 47 0.926 -2.460 1.778 348 HB3 CYS 47 1HB CYS 47 1.715 -1.073 1.048 349 H TYR 48 H TYR 48 1.397 -0.867 -1.820 350 HA TYR 48 HA TYR 48 1.941 -3.552 -2.823 351 HB2 TYR 48 2HB TYR 48 1.625 -0.932 -4.229 352 HB3 TYR 48 1HB TYR 48 2.454 -2.287 -5.002 353 HD1 TYR 48 2HD TYR 48 -0.783 -1.120 -3.600 354 HD2 TYR 48 1HD TYR 48 1.199 -4.089 -5.916 355 HE1 TYR 48 2HE TYR 48 -2.948 -2.029 -4.281 356 HE2 TYR 48 1HE TYR 48 -0.961 -5.001 -6.604 357 HH TYR 48 HH TYR 48 -3.837 -3.382 -6.192 358 H PHE 49 H PHE 49 3.895 -4.227 -2.798 359 HA PHE 49 HA PHE 49 6.029 -2.330 -2.218 360 HB2 PHE 49 2HB PHE 49 5.603 -5.194 -1.337 361 HB3 PHE 49 1HB PHE 49 7.149 -4.374 -1.173 362 HD1 PHE 49 2HD PHE 49 3.638 -4.407 -0.053 363 HD2 PHE 49 1HD PHE 49 7.522 -2.777 0.534 364 HE1 PHE 49 2HE PHE 49 2.910 -3.443 2.091 365 HE2 PHE 49 1HE PHE 49 6.792 -1.809 2.673 366 HZ PHE 49 HZ PHE 49 4.475 -2.150 3.448 367 HA PRO 50 HA PRO 50 7.867 -3.973 -5.879 368 HB2 PRO 50 2HB PRO 50 10.490 -3.460 -5.466 369 HB3 PRO 50 1HB PRO 50 9.309 -2.184 -5.776 370 HG2 PRO 50 2HG PRO 50 10.666 -2.911 -3.258 371 HG3 PRO 50 1HG PRO 50 9.943 -1.373 -3.751 372 HD2 PRO 50 2HD PRO 50 8.793 -3.372 -2.044 373 HD3 PRO 50 1HD PRO 50 8.055 -1.868 -2.607 374 H CYS 51 H CYS 51 7.781 -6.074 -6.138 375 HA CYS 51 HA CYS 51 9.577 -7.786 -4.634 376 HB2 CYS 51 2HB CYS 51 7.059 -8.339 -6.189 377 HB3 CYS 51 1HB CYS 51 8.180 -9.636 -5.797 Start of MODEL 14 1 H1 GLN 1 1HT GLN 1 5.509 -4.103 -13.657 2 H2 GLN 1 2HT GLN 1 7.129 -3.613 -13.670 3 H3 GLN 1 3HT GLN 1 6.148 -3.376 -12.302 4 HA GLN 1 HA GLN 1 6.830 -6.023 -13.336 5 HB2 GLN 1 2HB GLN 1 7.787 -4.611 -10.831 6 HB3 GLN 1 1HB GLN 1 8.225 -6.233 -11.357 7 HG2 GLN 1 2HG GLN 1 8.973 -3.638 -12.660 8 HG3 GLN 1 1HG GLN 1 10.040 -4.719 -11.771 9 HE21 GLN 1 1HE2 GLN 1 10.232 -3.755 -14.480 10 HE22 GLN 1 2HE2 GLN 1 10.274 -5.131 -15.501 11 H LYS 2 H LYS 2 6.467 -7.390 -10.963 12 HA LYS 2 HA LYS 2 3.640 -6.947 -10.629 13 HB2 LYS 2 2HB LYS 2 4.479 -9.274 -10.901 14 HB3 LYS 2 1HB LYS 2 5.340 -9.108 -9.373 15 HG2 LYS 2 2HG LYS 2 3.167 -8.692 -8.246 16 HG3 LYS 2 1HG LYS 2 2.354 -9.012 -9.774 17 HD2 LYS 2 2HD LYS 2 3.289 -11.286 -9.777 18 HD3 LYS 2 1HD LYS 2 4.094 -10.935 -8.243 19 HE2 LYS 2 2HE LYS 2 1.877 -10.496 -7.224 20 HE3 LYS 2 1HE LYS 2 1.127 -10.955 -8.743 21 HZ1 LYS 2 3HZ LYS 2 1.147 -12.782 -7.129 22 HZ2 LYS 2 1HZ LYS 2 2.823 -12.738 -7.089 23 HZ3 LYS 2 2HZ LYS 2 2.025 -13.178 -8.506 24 H LEU 3 H LEU 3 2.740 -5.980 -9.008 25 HA LEU 3 HA LEU 3 4.410 -5.195 -6.771 26 HB2 LEU 3 2HB LEU 3 1.717 -4.194 -7.685 27 HB3 LEU 3 1HB LEU 3 2.568 -3.627 -6.265 28 HG LEU 3 HG LEU 3 3.523 -3.318 -9.115 29 HD11 LEU 3 1HD1 LEU 3 3.075 -0.940 -8.772 30 HD12 LEU 3 2HD1 LEU 3 2.405 -1.298 -7.180 31 HD13 LEU 3 3HD1 LEU 3 1.608 -1.907 -8.630 32 HD21 LEU 3 3HD2 LEU 3 4.691 -2.293 -6.521 33 HD22 LEU 3 1HD2 LEU 3 5.245 -1.852 -8.136 34 HD23 LEU 3 2HD2 LEU 3 5.403 -3.512 -7.578 35 H CYS 4 H CYS 4 4.284 -6.262 -5.016 36 HA CYS 4 HA CYS 4 2.374 -8.326 -4.535 37 HB2 CYS 4 2HB CYS 4 4.567 -7.117 -2.834 38 HB3 CYS 4 1HB CYS 4 3.571 -8.455 -2.307 39 H GLN 5 H GLN 5 0.468 -8.015 -3.623 40 HA GLN 5 HA GLN 5 -0.096 -5.416 -2.488 41 HB2 GLN 5 2HB GLN 5 -2.466 -6.073 -2.723 42 HB3 GLN 5 1HB GLN 5 -1.585 -6.126 -4.236 43 HG2 GLN 5 2HG GLN 5 -1.391 -8.575 -3.976 44 HG3 GLN 5 1HG GLN 5 -2.407 -8.464 -2.538 45 HE21 GLN 5 1HE2 GLN 5 -4.557 -7.824 -2.793 46 HE22 GLN 5 2HE2 GLN 5 -5.382 -7.970 -4.300 47 H ARG 6 H ARG 6 -0.754 -5.079 -0.431 48 HA ARG 6 HA ARG 6 -1.011 -7.373 1.351 49 HB2 ARG 6 2HB ARG 6 1.357 -6.664 1.277 50 HB3 ARG 6 1HB ARG 6 0.858 -5.059 1.748 51 HG2 ARG 6 2HG ARG 6 0.120 -5.809 3.862 52 HG3 ARG 6 1HG ARG 6 0.395 -7.506 3.409 53 HD2 ARG 6 2HD ARG 6 2.470 -5.344 3.671 54 HD3 ARG 6 1HD ARG 6 2.214 -6.677 4.793 55 HE ARG 6 HE ARG 6 2.595 -7.841 2.342 56 HH11 ARG 6 1HH1 ARG 6 4.480 -5.726 4.418 57 HH12 ARG 6 2HH1 ARG 6 5.993 -6.300 3.905 58 HH21 ARG 6 1HH2 ARG 6 4.598 -8.631 1.605 59 HH22 ARG 6 2HH2 ARG 6 6.062 -8.000 2.218 60 HA PRO 7 HA PRO 7 -3.995 -4.322 2.940 61 HB2 PRO 7 2HB PRO 7 -4.933 -6.436 4.703 62 HB3 PRO 7 1HB PRO 7 -5.785 -5.627 3.381 63 HG2 PRO 7 2HG PRO 7 -4.995 -8.253 3.280 64 HG3 PRO 7 1HG PRO 7 -5.193 -7.227 1.849 65 HD2 PRO 7 2HD PRO 7 -2.687 -7.989 3.302 66 HD3 PRO 7 1HD PRO 7 -2.983 -7.839 1.553 67 H SER 8 H SER 8 -2.298 -3.310 3.908 68 HA SER 8 HA SER 8 -0.907 -4.340 6.137 69 HB2 SER 8 2HB SER 8 -0.922 -1.666 4.815 70 HB3 SER 8 1HB SER 8 0.228 -2.170 6.054 71 HG SER 8 HG SER 8 1.251 -2.741 4.367 72 H GLY 9 H GLY 9 -0.599 -3.163 8.148 73 HA2 GLY 9 2HA GLY 9 -3.174 -2.673 9.345 74 HA3 GLY 9 1HA GLY 9 -1.642 -2.852 10.181 75 H THR 10 H THR 10 -0.898 -0.679 7.908 76 HA THR 10 HA THR 10 -1.056 1.535 9.677 77 HB THR 10 HB THR 10 -0.307 2.765 7.535 78 HG1 THR 10 1HG THR 10 0.560 0.430 6.378 79 HG21 THR 10 3HG2 THR 10 1.227 2.105 9.286 80 HG22 THR 10 1HG2 THR 10 1.961 1.805 7.711 81 HG23 THR 10 2HG2 THR 10 1.300 0.460 8.646 82 H TRP 11 H TRP 11 -2.347 1.027 6.499 83 HA TRP 11 HA TRP 11 -4.558 2.758 6.607 84 HB2 TRP 11 2HB TRP 11 -4.290 1.962 4.436 85 HB3 TRP 11 1HB TRP 11 -3.879 0.335 4.974 86 HD1 TRP 11 HD TRP 11 -6.998 2.563 4.379 87 HE1 TRP 11 1HE TRP 11 -9.049 1.015 4.132 88 HE3 TRP 11 3HE TRP 11 -4.760 -1.917 5.340 89 HZ2 TRP 11 2HZ TRP 11 -9.613 -1.726 4.308 90 HZ3 TRP 11 3HZ TRP 11 -6.109 -3.964 5.266 91 HH2 TRP 11 HH TRP 11 -8.488 -3.877 4.765 92 H SER 12 H SER 12 -6.660 2.533 7.397 93 HA SER 12 HA SER 12 -7.589 -0.037 8.307 94 HB2 SER 12 2HB SER 12 -7.470 2.376 10.149 95 HB3 SER 12 1HB SER 12 -8.254 0.840 10.520 96 HG SER 12 HG SER 12 -5.755 0.414 9.681 97 H GLY 13 H GLY 13 -9.629 -0.245 7.507 98 HA2 GLY 13 2HA GLY 13 -11.895 0.709 7.717 99 HA3 GLY 13 1HA GLY 13 -11.186 2.231 7.218 100 H VAL 14 H VAL 14 -11.690 2.748 5.244 101 HA VAL 14 HA VAL 14 -11.866 0.692 3.158 102 HB VAL 14 HB VAL 14 -14.135 1.277 4.094 103 HG11 VAL 14 1HG1 VAL 14 -13.815 3.547 4.710 104 HG12 VAL 14 2HG1 VAL 14 -15.159 3.435 3.575 105 HG13 VAL 14 3HG1 VAL 14 -13.589 4.021 3.026 106 HG21 VAL 14 3HG2 VAL 14 -13.997 0.451 1.801 107 HG22 VAL 14 1HG2 VAL 14 -13.755 2.093 1.211 108 HG23 VAL 14 2HG2 VAL 14 -15.291 1.638 1.951 109 H CYS 15 H CYS 15 -11.882 1.906 0.917 110 HA CYS 15 HA CYS 15 -9.703 3.699 0.832 111 HB2 CYS 15 2HB CYS 15 -10.138 2.251 -1.053 112 HB3 CYS 15 1HB CYS 15 -11.746 2.932 -1.261 113 H GLY 16 H GLY 16 -9.833 5.667 1.614 114 HA2 GLY 16 2HA GLY 16 -12.261 7.246 1.222 115 HA3 GLY 16 1HA GLY 16 -10.945 7.618 2.339 116 H ASN 17 H ASN 17 -8.738 7.630 1.017 117 HA ASN 17 HA ASN 17 -9.074 9.096 -1.483 118 HB2 ASN 17 2HB ASN 17 -7.413 10.070 0.863 119 HB3 ASN 17 1HB ASN 17 -7.279 10.709 -0.765 120 HD21 ASN 17 1HD2 ASN 17 -9.106 10.640 2.139 121 HD22 ASN 17 2HD2 ASN 17 -10.206 11.894 1.732 122 H ASN 18 H ASN 18 -7.897 8.097 -2.923 123 HA ASN 18 HA ASN 18 -6.137 5.992 -2.606 124 HB2 ASN 18 2HB ASN 18 -6.285 8.080 -4.795 125 HB3 ASN 18 1HB ASN 18 -5.247 6.670 -4.889 126 HD21 ASN 18 1HD2 ASN 18 -6.085 4.822 -5.572 127 HD22 ASN 18 2HD2 ASN 18 -7.741 4.544 -5.947 128 H ASN 19 H ASN 19 -5.383 9.388 -3.043 129 HA ASN 19 HA ASN 19 -2.586 9.202 -3.035 130 HB2 ASN 19 2HB ASN 19 -2.560 11.619 -2.691 131 HB3 ASN 19 1HB ASN 19 -3.806 11.193 -3.856 132 HD21 ASN 19 1HD2 ASN 19 -3.141 12.508 -0.732 133 HD22 ASN 19 2HD2 ASN 19 -4.752 13.016 -0.376 134 H ALA 20 H ALA 20 -4.857 9.433 -0.406 135 HA ALA 20 HA ALA 20 -2.922 10.286 1.528 136 HB1 ALA 20 1HB ALA 20 -5.698 9.208 1.983 137 HB2 ALA 20 2HB ALA 20 -5.296 10.903 1.716 138 HB3 ALA 20 3HB ALA 20 -4.705 10.073 3.154 139 H CYS 21 H CYS 21 -4.588 7.217 0.857 140 HA CYS 21 HA CYS 21 -3.139 5.986 2.964 141 HB2 CYS 21 2HB CYS 21 -4.156 3.843 2.057 142 HB3 CYS 21 1HB CYS 21 -5.250 5.065 2.683 143 H LYS 22 H LYS 22 -2.692 6.175 -0.520 144 HA LYS 22 HA LYS 22 -0.656 4.320 -0.851 145 HB2 LYS 22 2HB LYS 22 -1.639 5.606 -2.708 146 HB3 LYS 22 1HB LYS 22 -0.943 7.082 -2.064 147 HG2 LYS 22 2HG LYS 22 1.276 6.354 -2.579 148 HG3 LYS 22 1HG LYS 22 0.707 4.741 -3.007 149 HD2 LYS 22 2HD LYS 22 1.188 6.026 -5.001 150 HD3 LYS 22 1HD LYS 22 -0.542 5.704 -4.904 151 HE2 LYS 22 2HE LYS 22 -0.218 7.964 -5.629 152 HE3 LYS 22 1HE LYS 22 -0.830 8.005 -3.981 153 HZ1 LYS 22 3HZ LYS 22 1.481 8.404 -3.216 154 HZ2 LYS 22 1HZ LYS 22 0.948 9.585 -4.279 155 HZ3 LYS 22 2HZ LYS 22 2.005 8.406 -4.809 156 H ASN 23 H ASN 23 -0.418 7.789 -0.013 157 HA ASN 23 HA ASN 23 2.282 7.941 0.461 158 HB2 ASN 23 2HB ASN 23 0.628 9.792 0.168 159 HB3 ASN 23 1HB ASN 23 0.039 9.447 1.787 160 HD21 ASN 23 1HD2 ASN 23 0.577 11.353 2.633 161 HD22 ASN 23 2HD2 ASN 23 2.214 11.833 2.861 162 H GLN 24 H GLN 24 -0.459 7.199 2.603 163 HA GLN 24 HA GLN 24 0.890 7.119 5.039 164 HB2 GLN 24 2HB GLN 24 -1.564 7.145 4.870 165 HB3 GLN 24 1HB GLN 24 -1.529 5.532 4.176 166 HG2 GLN 24 2HG GLN 24 -0.662 4.627 6.253 167 HG3 GLN 24 1HG GLN 24 -0.624 6.241 6.957 168 HE21 GLN 24 1HE2 GLN 24 -1.993 5.658 8.597 169 HE22 GLN 24 2HE2 GLN 24 -3.679 5.375 8.368 170 H CYS 25 H CYS 25 0.529 4.617 2.565 171 HA CYS 25 HA CYS 25 1.639 2.550 4.158 172 HB2 CYS 25 2HB CYS 25 1.499 2.927 1.156 173 HB3 CYS 25 1HB CYS 25 2.056 1.441 1.955 174 H ILE 26 H ILE 26 2.889 4.686 1.678 175 HA ILE 26 HA ILE 26 5.528 3.743 1.538 176 HB ILE 26 HB ILE 26 4.339 6.423 0.791 177 HG12 ILE 26 2HG1 ILE 26 4.986 4.081 -0.982 178 HG13 ILE 26 1HG1 ILE 26 3.420 4.276 -0.206 179 HG21 ILE 26 1HG2 ILE 26 6.959 5.183 -0.088 180 HG22 ILE 26 2HG2 ILE 26 6.790 6.590 0.961 181 HG23 ILE 26 3HG2 ILE 26 6.263 6.675 -0.720 182 HD11 ILE 26 3HD1 ILE 26 3.079 6.322 -1.300 183 HD12 ILE 26 1HD1 ILE 26 3.414 5.071 -2.491 184 HD13 ILE 26 2HD1 ILE 26 4.675 6.256 -2.077 185 H ARG 27 H ARG 27 4.062 6.157 3.588 186 HA ARG 27 HA ARG 27 6.663 7.023 4.560 187 HB2 ARG 27 2HB ARG 27 3.927 7.874 5.420 188 HB3 ARG 27 1HB ARG 27 5.439 8.672 5.862 189 HG2 ARG 27 2HG ARG 27 4.142 8.495 3.157 190 HG3 ARG 27 1HG ARG 27 4.321 9.930 4.160 191 HD2 ARG 27 2HD ARG 27 6.706 9.909 3.834 192 HD3 ARG 27 1HD ARG 27 6.609 8.356 2.996 193 HE ARG 27 HE ARG 27 4.947 10.237 1.769 194 HH11 ARG 27 1HH1 ARG 27 8.366 9.342 2.060 195 HH12 ARG 27 2HH1 ARG 27 8.836 10.005 0.570 196 HH21 ARG 27 1HH2 ARG 27 5.570 11.129 -0.314 197 HH22 ARG 27 2HH2 ARG 27 7.190 11.042 -0.837 198 H LEU 28 H LEU 28 4.332 4.632 5.492 199 HA LEU 28 HA LEU 28 5.339 4.881 8.229 200 HB2 LEU 28 2HB LEU 28 2.725 3.815 7.204 201 HB3 LEU 28 1HB LEU 28 3.343 3.245 8.724 202 HG LEU 28 HG LEU 28 1.700 4.997 9.018 203 HD11 LEU 28 1HD1 LEU 28 3.433 4.763 10.696 204 HD12 LEU 28 2HD1 LEU 28 2.933 6.444 10.535 205 HD13 LEU 28 3HD1 LEU 28 4.454 5.911 9.827 206 HD21 LEU 28 3HD2 LEU 28 2.005 6.312 7.011 207 HD22 LEU 28 1HD2 LEU 28 3.623 6.782 7.533 208 HD23 LEU 28 2HD2 LEU 28 2.218 7.344 8.428 209 H GLU 29 H GLU 29 4.560 2.375 5.884 210 HA GLU 29 HA GLU 29 6.514 0.707 7.292 211 HB2 GLU 29 2HB GLU 29 5.391 -1.200 6.137 212 HB3 GLU 29 1HB GLU 29 4.383 -0.338 7.287 213 HG2 GLU 29 2HG GLU 29 3.456 0.939 5.331 214 HG3 GLU 29 1HG GLU 29 4.287 -0.225 4.295 215 H LYS 30 H LYS 30 6.004 2.562 4.678 216 HA LYS 30 HA LYS 30 7.203 3.194 2.976 217 HB2 LYS 30 2HB LYS 30 9.372 1.398 4.059 218 HB3 LYS 30 1HB LYS 30 9.597 2.572 2.767 219 HG2 LYS 30 2HG LYS 30 8.911 4.368 4.336 220 HG3 LYS 30 1HG LYS 30 8.810 3.167 5.616 221 HD2 LYS 30 2HD LYS 30 11.286 3.812 4.040 222 HD3 LYS 30 1HD LYS 30 10.925 4.461 5.637 223 HE2 LYS 30 2HE LYS 30 10.911 2.163 6.526 224 HE3 LYS 30 1HE LYS 30 11.318 1.557 4.922 225 HZ1 LYS 30 3HZ LYS 30 13.298 1.736 6.267 226 HZ2 LYS 30 1HZ LYS 30 12.979 3.360 6.589 227 HZ3 LYS 30 2HZ LYS 30 13.373 2.888 5.033 228 H ALA 31 H ALA 31 5.424 1.957 2.110 229 HA ALA 31 HA ALA 31 6.135 -0.382 0.609 230 HB1 ALA 31 1HB ALA 31 3.875 -0.196 -0.313 231 HB2 ALA 31 2HB ALA 31 3.685 1.374 0.464 232 HB3 ALA 31 3HB ALA 31 3.852 -0.083 1.448 233 H ARG 32 H ARG 32 5.631 -0.289 -1.781 234 HA ARG 32 HA ARG 32 7.271 1.809 -2.951 235 HB2 ARG 32 2HB ARG 32 7.647 -0.563 -3.467 236 HB3 ARG 32 1HB ARG 32 6.022 -0.693 -4.120 237 HG2 ARG 32 2HG ARG 32 7.657 -0.552 -5.887 238 HG3 ARG 32 1HG ARG 32 6.647 0.895 -5.881 239 HD2 ARG 32 2HD ARG 32 8.367 2.148 -4.766 240 HD3 ARG 32 1HD ARG 32 9.372 0.702 -4.602 241 HE ARG 32 HE ARG 32 9.088 0.786 -7.199 242 HH11 ARG 32 1HH1 ARG 32 9.801 3.437 -4.990 243 HH12 ARG 32 2HH1 ARG 32 10.680 4.347 -6.127 244 HH21 ARG 32 1HH2 ARG 32 10.337 1.975 -8.738 245 HH22 ARG 32 2HH2 ARG 32 11.009 3.493 -8.315 246 H HIS 33 H HIS 33 4.009 0.602 -2.862 247 HA HIS 33 HA HIS 33 2.986 3.004 -4.031 248 HB2 HIS 33 2HB HIS 33 3.453 1.658 -6.038 249 HB3 HIS 33 1HB HIS 33 2.632 0.274 -5.353 250 HD1 HIS 33 1HD HIS 33 1.775 3.824 -6.507 251 HD2 HIS 33 2HD HIS 33 0.082 0.043 -6.141 252 HE1 HIS 33 1HE HIS 33 -0.551 3.996 -7.492 253 H GLY 34 H GLY 34 0.475 2.790 -3.968 254 HA2 GLY 34 2HA GLY 34 -0.642 0.866 -2.208 255 HA3 GLY 34 1HA GLY 34 -0.484 2.463 -1.488 256 H SER 35 H SER 35 -2.815 0.820 -2.682 257 HA SER 35 HA SER 35 -4.140 3.110 -3.681 258 HB2 SER 35 2HB SER 35 -4.726 2.004 -5.925 259 HB3 SER 35 1HB SER 35 -3.120 2.715 -5.763 260 HG SER 35 HG SER 35 -2.269 0.899 -5.951 261 H CYS 36 H CYS 36 -6.363 2.347 -4.637 262 HA CYS 36 HA CYS 36 -7.441 0.735 -2.503 263 HB2 CYS 36 2HB CYS 36 -8.842 2.355 -4.631 264 HB3 CYS 36 1HB CYS 36 -9.560 1.676 -3.167 265 H ASN 37 H ASN 37 -7.505 -1.340 -2.850 266 HA ASN 37 HA ASN 37 -7.949 -2.431 -5.556 267 HB2 ASN 37 2HB ASN 37 -5.975 -3.203 -4.080 268 HB3 ASN 37 1HB ASN 37 -7.192 -3.903 -3.021 269 HD21 ASN 37 1HD2 ASN 37 -5.369 -4.281 -5.870 270 HD22 ASN 37 2HD2 ASN 37 -6.000 -5.807 -6.354 271 H TYR 38 H TYR 38 -9.803 -3.743 -5.868 272 HA TYR 38 HA TYR 38 -11.766 -3.403 -3.777 273 HB2 TYR 38 2HB TYR 38 -12.285 -3.152 -6.305 274 HB3 TYR 38 1HB TYR 38 -12.299 -4.917 -6.329 275 HD1 TYR 38 2HD TYR 38 -13.834 -6.023 -4.434 276 HD2 TYR 38 1HD TYR 38 -14.267 -2.055 -5.865 277 HE1 TYR 38 2HE TYR 38 -16.104 -5.969 -3.574 278 HE2 TYR 38 1HE TYR 38 -16.545 -1.987 -5.013 279 HH TYR 38 HH TYR 38 -17.732 -4.211 -2.814 280 H VAL 39 H VAL 39 -11.770 -4.708 -2.224 281 HA VAL 39 HA VAL 39 -11.500 -7.576 -2.687 282 HB VAL 39 HB VAL 39 -10.543 -7.701 -0.328 283 HG11 VAL 39 1HG1 VAL 39 -8.912 -6.124 -2.319 284 HG12 VAL 39 2HG1 VAL 39 -9.058 -7.882 -2.252 285 HG13 VAL 39 3HG1 VAL 39 -8.265 -7.012 -0.939 286 HG21 VAL 39 3HG2 VAL 39 -11.318 -5.521 0.450 287 HG22 VAL 39 1HG2 VAL 39 -10.235 -4.723 -0.688 288 HG23 VAL 39 2HG2 VAL 39 -9.568 -5.675 0.640 289 H PHE 40 H PHE 40 -12.416 -8.431 -0.237 290 HA PHE 40 HA PHE 40 -15.116 -7.566 -0.453 291 HB2 PHE 40 2HB PHE 40 -14.603 -9.939 0.015 292 HB3 PHE 40 1HB PHE 40 -13.877 -9.478 1.550 293 HD1 PHE 40 1HD PHE 40 -17.047 -9.687 -0.323 294 HD2 PHE 40 2HD PHE 40 -15.214 -9.090 3.478 295 HE1 PHE 40 1HE PHE 40 -19.239 -9.888 0.768 296 HE2 PHE 40 2HE PHE 40 -17.402 -9.291 4.567 297 HZ PHE 40 HZ PHE 40 -19.418 -9.689 3.212 298 HA PRO 41 HA PRO 41 -16.749 -6.888 0.144 299 HB2 PRO 41 2HB PRO 41 -18.548 -5.188 1.180 300 HB3 PRO 41 1HB PRO 41 -18.155 -6.728 1.950 301 HG2 PRO 41 2HG PRO 41 -17.545 -4.010 2.849 302 HG3 PRO 41 1HG PRO 41 -17.462 -5.528 3.751 303 HD2 PRO 41 2HD PRO 41 -15.317 -4.047 2.427 304 HD3 PRO 41 1HD PRO 41 -15.198 -5.394 3.578 305 H ALA 42 H ALA 42 -14.721 -4.280 0.187 306 HA ALA 42 HA ALA 42 -15.863 -3.034 -2.119 307 HB1 ALA 42 1HB ALA 42 -16.106 -0.814 -1.149 308 HB2 ALA 42 2HB ALA 42 -15.651 -1.441 0.433 309 HB3 ALA 42 3HB ALA 42 -17.157 -1.966 -0.322 310 H HIS 43 H HIS 43 -14.463 -0.750 -2.284 311 HA HIS 43 HA HIS 43 -11.801 -1.621 -2.757 312 HB2 HIS 43 2HB HIS 43 -12.965 1.177 -2.765 313 HB3 HIS 43 1HB HIS 43 -11.337 0.777 -3.265 314 HD1 HIS 43 1HD HIS 43 -14.770 1.020 -4.503 315 HD2 HIS 43 2HD HIS 43 -11.223 -0.788 -5.680 316 HE1 HIS 43 1HE HIS 43 -15.045 0.516 -6.946 317 H LYS 44 H LYS 44 -10.223 -1.738 -1.405 318 HA LYS 44 HA LYS 44 -10.219 0.009 0.945 319 HB2 LYS 44 2HB LYS 44 -9.425 -2.899 0.768 320 HB3 LYS 44 1HB LYS 44 -9.059 -1.866 2.140 321 HG2 LYS 44 2HG LYS 44 -11.454 -1.553 2.548 322 HG3 LYS 44 1HG LYS 44 -11.822 -2.580 1.159 323 HD2 LYS 44 2HD LYS 44 -10.730 -4.462 2.229 324 HD3 LYS 44 1HD LYS 44 -10.260 -3.460 3.592 325 HE2 LYS 44 2HE LYS 44 -13.077 -4.113 2.758 326 HE3 LYS 44 1HE LYS 44 -12.200 -4.841 4.099 327 HZ1 LYS 44 3HZ LYS 44 -12.067 -2.571 5.099 328 HZ2 LYS 44 1HZ LYS 44 -13.628 -3.166 4.946 329 HZ3 LYS 44 2HZ LYS 44 -13.098 -2.009 3.874 330 H CYS 45 H CYS 45 -8.067 0.584 1.677 331 HA CYS 45 HA CYS 45 -6.326 0.904 -0.566 332 HB2 CYS 45 2HB CYS 45 -6.138 1.841 2.284 333 HB3 CYS 45 1HB CYS 45 -4.944 2.192 1.037 334 H ILE 46 H ILE 46 -4.940 -0.497 -1.092 335 HA ILE 46 HA ILE 46 -3.903 -2.302 0.947 336 HB ILE 46 HB ILE 46 -4.237 -2.707 -2.048 337 HG12 ILE 46 2HG1 ILE 46 -6.412 -2.754 -0.946 338 HG13 ILE 46 1HG1 ILE 46 -5.950 -4.371 -1.465 339 HG21 ILE 46 1HG2 ILE 46 -3.688 -5.044 -1.592 340 HG22 ILE 46 2HG2 ILE 46 -3.305 -4.602 0.074 341 HG23 ILE 46 3HG2 ILE 46 -2.342 -3.948 -1.258 342 HD11 ILE 46 3HD1 ILE 46 -7.010 -4.425 0.711 343 HD12 ILE 46 1HD1 ILE 46 -5.804 -3.307 1.349 344 HD13 ILE 46 2HD1 ILE 46 -5.323 -4.923 0.835 345 H CYS 47 H CYS 47 -1.698 -2.371 1.149 346 HA CYS 47 HA CYS 47 -0.219 -0.310 -0.239 347 HB2 CYS 47 2HB CYS 47 0.646 -2.201 1.969 348 HB3 CYS 47 1HB CYS 47 1.552 -0.809 1.387 349 H TYR 48 H TYR 48 1.469 -0.737 -1.616 350 HA TYR 48 HA TYR 48 1.659 -3.519 -2.485 351 HB2 TYR 48 2HB TYR 48 1.657 -0.992 -4.100 352 HB3 TYR 48 1HB TYR 48 2.179 -2.537 -4.757 353 HD1 TYR 48 2HD TYR 48 -0.686 -0.598 -3.495 354 HD2 TYR 48 1HD TYR 48 0.535 -4.232 -5.340 355 HE1 TYR 48 2HE TYR 48 -3.006 -1.091 -4.045 356 HE2 TYR 48 1HE TYR 48 -1.806 -4.727 -5.903 357 HH TYR 48 HH TYR 48 -4.245 -2.405 -5.701 358 H PHE 49 H PHE 49 3.523 -4.366 -2.542 359 HA PHE 49 HA PHE 49 5.920 -2.726 -2.196 360 HB2 PHE 49 2HB PHE 49 5.238 -5.520 -1.221 361 HB3 PHE 49 1HB PHE 49 6.851 -4.826 -1.127 362 HD1 PHE 49 2HD PHE 49 7.337 -3.012 0.408 363 HD2 PHE 49 1HD PHE 49 3.434 -4.786 0.325 364 HE1 PHE 49 2HE PHE 49 6.789 -1.961 2.557 365 HE2 PHE 49 1HE PHE 49 2.919 -3.716 2.447 366 HZ PHE 49 HZ PHE 49 4.570 -2.318 3.569 367 HA PRO 50 HA PRO 50 7.124 -4.636 -6.014 368 HB2 PRO 50 2HB PRO 50 9.862 -4.626 -5.810 369 HB3 PRO 50 1HB PRO 50 8.899 -3.194 -6.178 370 HG2 PRO 50 2HG PRO 50 10.298 -3.921 -3.699 371 HG3 PRO 50 1HG PRO 50 9.782 -2.329 -4.270 372 HD2 PRO 50 2HD PRO 50 8.515 -3.967 -2.303 373 HD3 PRO 50 1HD PRO 50 7.930 -2.439 -2.966 374 H CYS 51 H CYS 51 7.052 -6.787 -6.600 375 HA CYS 51 HA CYS 51 7.706 -8.750 -4.653 376 HB2 CYS 51 2HB CYS 51 6.853 -9.043 -7.539 377 HB3 CYS 51 1HB CYS 51 7.005 -10.381 -6.400 Start of MODEL 15 1 H1 GLN 1 1HT GLN 1 7.921 -5.060 -13.239 2 H2 GLN 1 2HT GLN 1 8.085 -6.718 -13.427 3 H3 GLN 1 3HT GLN 1 9.445 -5.756 -13.090 4 HA GLN 1 HA GLN 1 8.667 -6.987 -11.150 5 HB2 GLN 1 2HB GLN 1 8.576 -5.084 -9.603 6 HB3 GLN 1 1HB GLN 1 9.814 -4.826 -10.816 7 HG2 GLN 1 2HG GLN 1 8.289 -3.317 -12.026 8 HG3 GLN 1 1HG GLN 1 7.074 -3.577 -10.777 9 HE21 GLN 1 1HE2 GLN 1 10.070 -2.057 -11.575 10 HE22 GLN 1 2HE2 GLN 1 10.187 -1.079 -10.164 11 H LYS 2 H LYS 2 6.986 -7.448 -9.700 12 HA LYS 2 HA LYS 2 4.358 -6.589 -10.696 13 HB2 LYS 2 2HB LYS 2 4.735 -9.078 -10.676 14 HB3 LYS 2 1HB LYS 2 5.020 -8.974 -8.945 15 HG2 LYS 2 2HG LYS 2 2.767 -8.268 -8.540 16 HG3 LYS 2 1HG LYS 2 2.447 -8.150 -10.260 17 HD2 LYS 2 2HD LYS 2 1.408 -10.147 -9.448 18 HD3 LYS 2 1HD LYS 2 2.787 -10.627 -10.423 19 HE2 LYS 2 2HE LYS 2 2.944 -10.417 -7.420 20 HE3 LYS 2 1HE LYS 2 2.344 -11.863 -8.215 21 HZ1 LYS 2 3HZ LYS 2 4.468 -12.118 -9.300 22 HZ2 LYS 2 1HZ LYS 2 4.658 -12.045 -7.645 23 HZ3 LYS 2 2HZ LYS 2 5.088 -10.725 -8.592 24 H LEU 3 H LEU 3 3.153 -5.350 -9.399 25 HA LEU 3 HA LEU 3 4.236 -4.720 -6.792 26 HB2 LEU 3 2HB LEU 3 1.857 -3.610 -8.257 27 HB3 LEU 3 1HB LEU 3 2.444 -3.001 -6.733 28 HG LEU 3 HG LEU 3 3.924 -2.857 -9.363 29 HD11 LEU 3 1HD1 LEU 3 2.656 -0.712 -7.672 30 HD12 LEU 3 2HD1 LEU 3 2.066 -1.302 -9.225 31 HD13 LEU 3 3HD1 LEU 3 3.607 -0.449 -9.133 32 HD21 LEU 3 3HD2 LEU 3 5.497 -3.150 -7.522 33 HD22 LEU 3 1HD2 LEU 3 4.710 -1.850 -6.623 34 HD23 LEU 3 2HD2 LEU 3 5.560 -1.497 -8.125 35 H CYS 4 H CYS 4 3.825 -6.146 -5.397 36 HA CYS 4 HA CYS 4 1.472 -7.827 -5.487 37 HB2 CYS 4 2HB CYS 4 3.780 -7.793 -3.543 38 HB3 CYS 4 1HB CYS 4 2.544 -9.040 -3.649 39 H GLN 5 H GLN 5 -0.220 -7.724 -4.183 40 HA GLN 5 HA GLN 5 -0.560 -5.351 -2.606 41 HB2 GLN 5 2HB GLN 5 -2.909 -6.184 -2.346 42 HB3 GLN 5 1HB GLN 5 -2.399 -5.939 -4.006 43 HG2 GLN 5 2HG GLN 5 -2.046 -8.348 -4.244 44 HG3 GLN 5 1HG GLN 5 -2.564 -8.592 -2.578 45 HE21 GLN 5 1HE2 GLN 5 -4.700 -6.586 -2.791 46 HE22 GLN 5 2HE2 GLN 5 -5.931 -7.303 -3.753 47 H ARG 6 H ARG 6 -0.560 -5.144 -0.481 48 HA ARG 6 HA ARG 6 -0.739 -7.471 1.273 49 HB2 ARG 6 2HB ARG 6 1.689 -7.012 0.841 50 HB3 ARG 6 1HB ARG 6 1.454 -5.384 1.457 51 HG2 ARG 6 2HG ARG 6 0.802 -6.349 3.644 52 HG3 ARG 6 1HG ARG 6 1.163 -7.952 3.005 53 HD2 ARG 6 2HD ARG 6 3.492 -7.185 2.561 54 HD3 ARG 6 1HD ARG 6 3.099 -5.662 3.356 55 HE ARG 6 HE ARG 6 2.786 -8.204 4.769 56 HH11 ARG 6 1HH1 ARG 6 4.353 -5.033 4.580 57 HH12 ARG 6 2HH1 ARG 6 5.115 -5.146 6.097 58 HH21 ARG 6 1HH2 ARG 6 3.845 -8.386 6.828 59 HH22 ARG 6 2HH2 ARG 6 4.838 -7.132 7.403 60 HA PRO 7 HA PRO 7 -3.446 -4.377 3.246 61 HB2 PRO 7 2HB PRO 7 -3.328 -6.314 5.497 62 HB3 PRO 7 1HB PRO 7 -4.741 -5.660 4.662 63 HG2 PRO 7 2HG PRO 7 -3.998 -8.177 4.252 64 HG3 PRO 7 1HG PRO 7 -4.571 -7.168 2.912 65 HD2 PRO 7 2HD PRO 7 -1.760 -7.905 3.647 66 HD3 PRO 7 1HD PRO 7 -2.543 -7.860 2.050 67 H SER 8 H SER 8 -2.911 -2.662 4.543 68 HA SER 8 HA SER 8 -0.319 -2.728 5.767 69 HB2 SER 8 2HB SER 8 -0.881 -0.248 5.994 70 HB3 SER 8 1HB SER 8 -0.598 -0.908 4.381 71 HG SER 8 HG SER 8 -2.472 -0.176 3.925 72 H GLY 9 H GLY 9 0.039 -1.741 7.787 73 HA2 GLY 9 2HA GLY 9 -2.071 -2.385 9.741 74 HA3 GLY 9 1HA GLY 9 -0.365 -2.175 10.122 75 H THR 10 H THR 10 -0.615 0.197 8.189 76 HA THR 10 HA THR 10 -1.208 2.100 10.246 77 HB THR 10 HB THR 10 0.700 2.666 8.968 78 HG1 THR 10 1HG THR 10 -0.453 4.464 9.419 79 HG21 THR 10 3HG2 THR 10 -0.966 2.381 6.450 80 HG22 THR 10 1HG2 THR 10 0.366 1.344 6.968 81 HG23 THR 10 2HG2 THR 10 0.689 3.003 6.499 82 H TRP 11 H TRP 11 -2.639 1.055 7.239 83 HA TRP 11 HA TRP 11 -4.913 2.799 7.520 84 HB2 TRP 11 2HB TRP 11 -4.612 2.400 5.253 85 HB3 TRP 11 1HB TRP 11 -3.960 0.791 5.520 86 HD1 TRP 11 HD TRP 11 -7.332 2.610 5.039 87 HE1 TRP 11 1HE TRP 11 -9.138 0.819 4.576 88 HE3 TRP 11 3HE TRP 11 -4.553 -1.591 5.821 89 HZ2 TRP 11 2HZ TRP 11 -9.332 -1.965 4.543 90 HZ3 TRP 11 3HZ TRP 11 -5.623 -3.794 5.547 91 HH2 TRP 11 HH TRP 11 -7.965 -3.970 4.913 92 H SER 12 H SER 12 -6.976 2.161 8.182 93 HA SER 12 HA SER 12 -7.527 -0.553 8.865 94 HB2 SER 12 2HB SER 12 -6.268 0.355 10.876 95 HB3 SER 12 1HB SER 12 -7.534 1.561 11.055 96 HG SER 12 HG SER 12 -7.459 -1.010 11.845 97 H GLY 13 H GLY 13 -9.278 -0.366 7.415 98 HA2 GLY 13 2HA GLY 13 -11.744 0.156 8.157 99 HA3 GLY 13 1HA GLY 13 -11.192 1.796 7.865 100 H VAL 14 H VAL 14 -12.367 2.302 6.109 101 HA VAL 14 HA VAL 14 -12.297 0.491 3.804 102 HB VAL 14 HB VAL 14 -14.497 1.331 4.836 103 HG11 VAL 14 1HG1 VAL 14 -13.926 3.627 5.179 104 HG12 VAL 14 2HG1 VAL 14 -15.346 3.494 4.141 105 HG13 VAL 14 3HG1 VAL 14 -13.774 3.880 3.440 106 HG21 VAL 14 3HG2 VAL 14 -15.647 1.550 2.674 107 HG22 VAL 14 1HG2 VAL 14 -14.473 0.235 2.664 108 HG23 VAL 14 2HG2 VAL 14 -14.093 1.766 1.874 109 H CYS 15 H CYS 15 -12.272 1.745 1.641 110 HA CYS 15 HA CYS 15 -9.941 3.223 1.300 111 HB2 CYS 15 2HB CYS 15 -10.850 2.105 -0.568 112 HB3 CYS 15 1HB CYS 15 -12.399 2.916 -0.398 113 H GLY 16 H GLY 16 -9.440 5.305 1.449 114 HA2 GLY 16 2HA GLY 16 -11.607 7.244 1.800 115 HA3 GLY 16 1HA GLY 16 -9.960 7.461 2.391 116 H ASN 17 H ASN 17 -8.247 7.529 0.781 117 HA ASN 17 HA ASN 17 -9.028 8.265 -1.928 118 HB2 ASN 17 2HB ASN 17 -7.338 9.996 -0.097 119 HB3 ASN 17 1HB ASN 17 -7.360 10.179 -1.842 120 HD21 ASN 17 1HD2 ASN 17 -9.004 10.786 1.125 121 HD22 ASN 17 2HD2 ASN 17 -10.286 11.714 0.451 122 H ASN 18 H ASN 18 -7.678 7.376 -3.346 123 HA ASN 18 HA ASN 18 -5.889 5.359 -2.842 124 HB2 ASN 18 2HB ASN 18 -5.909 7.260 -5.179 125 HB3 ASN 18 1HB ASN 18 -4.901 5.828 -5.107 126 HD21 ASN 18 1HD2 ASN 18 -6.944 6.564 -6.979 127 HD22 ASN 18 2HD2 ASN 18 -8.124 5.295 -6.925 128 H ASN 19 H ASN 19 -5.022 8.661 -3.711 129 HA ASN 19 HA ASN 19 -2.267 8.192 -3.493 130 HB2 ASN 19 2HB ASN 19 -3.779 10.800 -3.612 131 HB3 ASN 19 1HB ASN 19 -2.028 10.688 -3.623 132 HD21 ASN 19 1HD2 ASN 19 -1.766 11.537 -5.621 133 HD22 ASN 19 2HD2 ASN 19 -2.224 10.736 -7.076 134 H ALA 20 H ALA 20 -4.632 9.249 -1.239 135 HA ALA 20 HA ALA 20 -2.857 10.344 0.694 136 HB1 ALA 20 1HB ALA 20 -5.286 10.866 0.668 137 HB2 ALA 20 2HB ALA 20 -4.765 10.231 2.225 138 HB3 ALA 20 3HB ALA 20 -5.631 9.194 1.098 139 H CYS 21 H CYS 21 -4.420 7.141 0.343 140 HA CYS 21 HA CYS 21 -2.870 6.262 2.529 141 HB2 CYS 21 2HB CYS 21 -3.846 3.950 1.991 142 HB3 CYS 21 1HB CYS 21 -4.920 5.198 2.585 143 H LYS 22 H LYS 22 -2.432 6.221 -0.870 144 HA LYS 22 HA LYS 22 -0.380 4.360 -1.178 145 HB2 LYS 22 2HB LYS 22 -1.386 5.685 -3.022 146 HB3 LYS 22 1HB LYS 22 -0.619 7.127 -2.379 147 HG2 LYS 22 2HG LYS 22 1.572 6.243 -2.900 148 HG3 LYS 22 1HG LYS 22 0.860 4.719 -3.429 149 HD2 LYS 22 2HD LYS 22 1.365 6.028 -5.378 150 HD3 LYS 22 1HD LYS 22 -0.378 5.965 -5.184 151 HE2 LYS 22 2HE LYS 22 0.241 8.203 -5.797 152 HE3 LYS 22 1HE LYS 22 -0.299 8.221 -4.127 153 HZ1 LYS 22 3HZ LYS 22 1.685 9.550 -4.495 154 HZ2 LYS 22 1HZ LYS 22 2.537 8.214 -5.017 155 HZ3 LYS 22 2HZ LYS 22 2.036 8.328 -3.407 156 H ASN 23 H ASN 23 -0.199 7.827 -0.418 157 HA ASN 23 HA ASN 23 2.484 8.059 0.126 158 HB2 ASN 23 2HB ASN 23 0.891 9.891 -0.240 159 HB3 ASN 23 1HB ASN 23 0.103 9.502 1.281 160 HD21 ASN 23 1HD2 ASN 23 0.492 11.364 2.255 161 HD22 ASN 23 2HD2 ASN 23 2.072 11.910 2.668 162 H GLN 24 H GLN 24 -0.299 7.408 2.201 163 HA GLN 24 HA GLN 24 0.928 7.275 4.671 164 HB2 GLN 24 2HB GLN 24 -1.490 7.308 4.379 165 HB3 GLN 24 1HB GLN 24 -1.395 5.732 3.602 166 HG2 GLN 24 2HG GLN 24 -0.730 4.688 5.633 167 HG3 GLN 24 1HG GLN 24 -0.654 6.246 6.453 168 HE21 GLN 24 1HE2 GLN 24 -2.094 5.489 7.926 169 HE22 GLN 24 2HE2 GLN 24 -3.793 5.390 7.637 170 H CYS 25 H CYS 25 0.598 4.704 2.210 171 HA CYS 25 HA CYS 25 1.599 2.640 3.848 172 HB2 CYS 25 2HB CYS 25 1.706 2.980 0.831 173 HB3 CYS 25 1HB CYS 25 2.179 1.519 1.706 174 H ILE 26 H ILE 26 3.082 4.637 1.381 175 HA ILE 26 HA ILE 26 5.719 3.785 1.521 176 HB ILE 26 HB ILE 26 4.562 6.483 0.784 177 HG12 ILE 26 2HG1 ILE 26 5.420 4.270 -1.066 178 HG13 ILE 26 1HG1 ILE 26 3.794 4.343 -0.402 179 HG21 ILE 26 1HG2 ILE 26 7.266 5.315 0.099 180 HG22 ILE 26 2HG2 ILE 26 6.972 6.648 1.213 181 HG23 ILE 26 3HG2 ILE 26 6.611 6.840 -0.502 182 HD11 ILE 26 3HD1 ILE 26 5.077 6.512 -2.046 183 HD12 ILE 26 1HD1 ILE 26 3.431 6.451 -1.408 184 HD13 ILE 26 2HD1 ILE 26 3.934 5.290 -2.641 185 H ARG 27 H ARG 27 4.053 6.289 3.346 186 HA ARG 27 HA ARG 27 6.425 7.201 4.660 187 HB2 ARG 27 2HB ARG 27 3.530 7.826 5.160 188 HB3 ARG 27 1HB ARG 27 4.862 8.562 6.034 189 HG2 ARG 27 2HG ARG 27 4.297 8.807 3.082 190 HG3 ARG 27 1HG ARG 27 4.039 10.045 4.308 191 HD2 ARG 27 2HD ARG 27 6.671 8.896 3.396 192 HD3 ARG 27 1HD ARG 27 6.063 10.533 3.152 193 HE ARG 27 HE ARG 27 6.043 10.366 5.798 194 HH11 ARG 27 1HH1 ARG 27 8.585 9.721 3.431 195 HH12 ARG 27 2HH1 ARG 27 9.855 9.861 4.546 196 HH21 ARG 27 1HH2 ARG 27 7.746 10.575 7.314 197 HH22 ARG 27 2HH2 ARG 27 9.377 10.392 6.826 198 H LEU 28 H LEU 28 4.045 4.706 5.441 199 HA LEU 28 HA LEU 28 5.098 4.866 8.158 200 HB2 LEU 28 2HB LEU 28 2.453 3.856 7.194 201 HB3 LEU 28 1HB LEU 28 3.093 3.342 8.730 202 HG LEU 28 HG LEU 28 1.541 5.059 9.102 203 HD11 LEU 28 1HD1 LEU 28 3.481 5.108 10.549 204 HD12 LEU 28 2HD1 LEU 28 2.830 6.727 10.308 205 HD13 LEU 28 3HD1 LEU 28 4.291 6.237 9.458 206 HD21 LEU 28 3HD2 LEU 28 1.507 6.149 6.935 207 HD22 LEU 28 1HD2 LEU 28 3.101 6.834 7.237 208 HD23 LEU 28 2HD2 LEU 28 1.722 7.339 8.218 209 H GLU 29 H GLU 29 4.153 2.382 5.825 210 HA GLU 29 HA GLU 29 6.068 0.784 7.283 211 HB2 GLU 29 2HB GLU 29 4.929 -1.257 6.297 212 HB3 GLU 29 1HB GLU 29 4.066 -0.365 7.532 213 HG2 GLU 29 2HG GLU 29 2.731 0.710 5.761 214 HG3 GLU 29 1HG GLU 29 3.568 -0.291 4.569 215 H LYS 30 H LYS 30 5.872 2.542 4.710 216 HA LYS 30 HA LYS 30 7.193 2.947 2.971 217 HB2 LYS 30 2HB LYS 30 9.032 0.907 4.217 218 HB3 LYS 30 1HB LYS 30 9.459 1.977 2.889 219 HG2 LYS 30 2HG LYS 30 9.130 3.913 4.333 220 HG3 LYS 30 1HG LYS 30 8.650 2.849 5.653 221 HD2 LYS 30 2HD LYS 30 10.967 3.501 5.956 222 HD3 LYS 30 1HD LYS 30 10.882 1.787 5.560 223 HE2 LYS 30 2HE LYS 30 11.438 2.320 3.215 224 HE3 LYS 30 1HE LYS 30 11.554 4.024 3.649 225 HZ1 LYS 30 3HZ LYS 30 13.226 1.846 4.746 226 HZ2 LYS 30 1HZ LYS 30 13.384 3.474 5.132 227 HZ3 LYS 30 2HZ LYS 30 13.721 2.944 3.572 228 H ALA 31 H ALA 31 5.253 1.697 2.129 229 HA ALA 31 HA ALA 31 5.998 -0.688 0.674 230 HB1 ALA 31 1HB ALA 31 3.680 -0.355 1.503 231 HB2 ALA 31 2HB ALA 31 3.763 -0.597 -0.243 232 HB3 ALA 31 3HB ALA 31 3.538 1.027 0.407 233 H ARG 32 H ARG 32 5.370 -0.508 -1.806 234 HA ARG 32 HA ARG 32 7.060 1.632 -2.782 235 HB2 ARG 32 2HB ARG 32 7.317 -0.652 -3.695 236 HB3 ARG 32 1HB ARG 32 5.670 -0.587 -4.324 237 HG2 ARG 32 2HG ARG 32 7.197 -0.157 -6.104 238 HG3 ARG 32 1HG ARG 32 6.382 1.362 -5.708 239 HD2 ARG 32 2HD ARG 32 8.369 1.915 -4.245 240 HD3 ARG 32 1HD ARG 32 9.152 0.494 -4.935 241 HE ARG 32 HE ARG 32 8.211 2.149 -6.967 242 HH11 ARG 32 1HH1 ARG 32 10.862 1.818 -4.647 243 HH12 ARG 32 2HH1 ARG 32 11.868 2.981 -5.386 244 HH21 ARG 32 1HH2 ARG 32 9.592 3.741 -7.999 245 HH22 ARG 32 2HH2 ARG 32 11.123 4.103 -7.369 246 H HIS 33 H HIS 33 3.770 0.498 -2.916 247 HA HIS 33 HA HIS 33 2.813 3.097 -3.760 248 HB2 HIS 33 2HB HIS 33 3.306 1.647 -5.817 249 HB3 HIS 33 1HB HIS 33 2.104 0.524 -5.227 250 HD1 HIS 33 1HD HIS 33 2.489 3.844 -6.894 251 HD2 HIS 33 2HD HIS 33 -0.548 1.304 -5.644 252 HE1 HIS 33 1HE HIS 33 0.379 4.673 -8.005 253 H GLY 34 H GLY 34 0.264 2.870 -3.628 254 HA2 GLY 34 2HA GLY 34 -0.821 0.744 -2.134 255 HA3 GLY 34 1HA GLY 34 -0.613 2.208 -1.154 256 H SER 35 H SER 35 -3.142 0.995 -2.142 257 HA SER 35 HA SER 35 -4.288 3.408 -3.087 258 HB2 SER 35 2HB SER 35 -3.075 2.483 -5.146 259 HB3 SER 35 1HB SER 35 -4.224 1.152 -5.102 260 HG SER 35 HG SER 35 -4.483 3.647 -6.015 261 H CYS 36 H CYS 36 -6.608 2.908 -3.785 262 HA CYS 36 HA CYS 36 -7.759 1.158 -1.852 263 HB2 CYS 36 2HB CYS 36 -8.976 2.876 -4.002 264 HB3 CYS 36 1HB CYS 36 -9.905 1.974 -2.817 265 H ASN 37 H ASN 37 -7.240 -0.821 -2.360 266 HA ASN 37 HA ASN 37 -7.551 -1.985 -4.973 267 HB2 ASN 37 2HB ASN 37 -5.751 -2.642 -3.396 268 HB3 ASN 37 1HB ASN 37 -6.975 -3.231 -2.277 269 HD21 ASN 37 1HD2 ASN 37 -5.252 -3.801 -5.181 270 HD22 ASN 37 2HD2 ASN 37 -5.773 -5.424 -5.431 271 H TYR 38 H TYR 38 -9.196 -3.505 -5.486 272 HA TYR 38 HA TYR 38 -11.531 -3.109 -3.817 273 HB2 TYR 38 2HB TYR 38 -11.711 -2.549 -6.219 274 HB3 TYR 38 1HB TYR 38 -11.389 -4.236 -6.613 275 HD1 TYR 38 1HD TYR 38 -13.766 -1.977 -4.918 276 HD2 TYR 38 2HD TYR 38 -13.144 -5.850 -6.548 277 HE1 TYR 38 1HE TYR 38 -16.149 -2.440 -4.704 278 HE2 TYR 38 2HE TYR 38 -15.524 -6.318 -6.356 279 HH TYR 38 HH TYR 38 -17.772 -3.933 -5.853 280 H VAL 39 H VAL 39 -12.078 -4.583 -2.466 281 HA VAL 39 HA VAL 39 -11.663 -7.371 -3.162 282 HB VAL 39 HB VAL 39 -11.359 -7.861 -0.744 283 HG11 VAL 39 1HG1 VAL 39 -9.362 -7.637 -2.099 284 HG12 VAL 39 2HG1 VAL 39 -9.066 -7.030 -0.470 285 HG13 VAL 39 3HG1 VAL 39 -9.331 -5.900 -1.799 286 HG21 VAL 39 3HG2 VAL 39 -11.223 -4.868 -0.388 287 HG22 VAL 39 1HG2 VAL 39 -10.867 -6.071 0.853 288 HG23 VAL 39 2HG2 VAL 39 -12.501 -5.930 0.203 289 H PHE 40 H PHE 40 -13.280 -8.666 -1.814 290 HA PHE 40 HA PHE 40 -15.802 -7.398 -2.085 291 HB2 PHE 40 2HB PHE 40 -15.586 -9.839 -2.469 292 HB3 PHE 40 1HB PHE 40 -15.130 -10.052 -0.786 293 HD1 PHE 40 1HD PHE 40 -17.907 -9.197 -3.042 294 HD2 PHE 40 2HD PHE 40 -16.774 -10.172 0.939 295 HE1 PHE 40 1HE PHE 40 -20.274 -9.494 -2.438 296 HE2 PHE 40 2HE PHE 40 -19.133 -10.472 1.542 297 HZ PHE 40 HZ PHE 40 -20.883 -10.132 -0.139 298 HA PRO 41 HA PRO 41 -17.411 -6.691 -1.535 299 HB2 PRO 41 2HB PRO 41 -19.287 -5.366 -0.182 300 HB3 PRO 41 1HB PRO 41 -19.088 -7.114 -0.025 301 HG2 PRO 41 2HG PRO 41 -18.527 -5.015 1.949 302 HG3 PRO 41 1HG PRO 41 -18.682 -6.762 2.181 303 HD2 PRO 41 2HD PRO 41 -16.252 -5.148 1.845 304 HD3 PRO 41 1HD PRO 41 -16.413 -6.823 2.416 305 H ALA 42 H ALA 42 -15.192 -4.628 -0.295 306 HA ALA 42 HA ALA 42 -16.140 -2.349 -1.787 307 HB1 ALA 42 1HB ALA 42 -17.199 -2.006 0.399 308 HB2 ALA 42 2HB ALA 42 -15.972 -0.780 0.079 309 HB3 ALA 42 3HB ALA 42 -15.621 -2.112 1.178 310 H HIS 43 H HIS 43 -14.488 -0.547 -1.620 311 HA HIS 43 HA HIS 43 -11.906 -1.627 -2.203 312 HB2 HIS 43 2HB HIS 43 -12.914 1.215 -2.051 313 HB3 HIS 43 1HB HIS 43 -11.271 0.759 -2.460 314 HD1 HIS 43 1HD HIS 43 -14.700 0.999 -3.882 315 HD2 HIS 43 2HD HIS 43 -10.933 -0.332 -4.987 316 HE1 HIS 43 1HE HIS 43 -14.765 0.755 -6.387 317 H LYS 44 H LYS 44 -10.140 -1.584 -0.986 318 HA LYS 44 HA LYS 44 -10.191 -0.145 1.568 319 HB2 LYS 44 2HB LYS 44 -9.242 -2.977 1.091 320 HB3 LYS 44 1HB LYS 44 -8.949 -2.054 2.558 321 HG2 LYS 44 2HG LYS 44 -11.381 -1.921 2.934 322 HG3 LYS 44 1HG LYS 44 -11.640 -2.896 1.487 323 HD2 LYS 44 2HD LYS 44 -10.439 -4.750 2.489 324 HD3 LYS 44 1HD LYS 44 -10.066 -3.782 3.910 325 HE2 LYS 44 2HE LYS 44 -12.504 -3.546 4.314 326 HE3 LYS 44 1HE LYS 44 -12.794 -4.657 2.978 327 HZ1 LYS 44 3HZ LYS 44 -11.218 -5.305 5.407 328 HZ2 LYS 44 1HZ LYS 44 -11.626 -6.372 4.161 329 HZ3 LYS 44 2HZ LYS 44 -12.822 -5.741 5.158 330 H CYS 45 H CYS 45 -8.029 0.474 2.292 331 HA CYS 45 HA CYS 45 -6.355 0.925 0.004 332 HB2 CYS 45 2HB CYS 45 -6.229 1.949 2.820 333 HB3 CYS 45 1HB CYS 45 -4.944 2.229 1.648 334 H ILE 46 H ILE 46 -5.300 -0.696 -0.594 335 HA ILE 46 HA ILE 46 -3.851 -2.298 1.371 336 HB ILE 46 HB ILE 46 -4.685 -2.964 -1.477 337 HG12 ILE 46 2HG1 ILE 46 -6.615 -2.945 0.019 338 HG13 ILE 46 1HG1 ILE 46 -6.237 -4.588 -0.477 339 HG21 ILE 46 1HG2 ILE 46 -3.305 -4.678 0.571 340 HG22 ILE 46 2HG2 ILE 46 -2.638 -4.115 -0.967 341 HG23 ILE 46 3HG2 ILE 46 -3.988 -5.258 -0.942 342 HD11 ILE 46 3HD1 ILE 46 -5.582 -3.335 2.189 343 HD12 ILE 46 1HD1 ILE 46 -5.174 -4.981 1.699 344 HD13 ILE 46 2HD1 ILE 46 -6.862 -4.501 1.862 345 H CYS 47 H CYS 47 -1.642 -2.481 1.120 346 HA CYS 47 HA CYS 47 -0.495 -0.417 -0.546 347 HB2 CYS 47 2HB CYS 47 0.763 -2.131 1.592 348 HB3 CYS 47 1HB CYS 47 1.508 -0.748 0.795 349 H TYR 48 H TYR 48 1.347 -0.908 -1.841 350 HA TYR 48 HA TYR 48 1.419 -3.701 -2.693 351 HB2 TYR 48 2HB TYR 48 1.705 -1.257 -4.457 352 HB3 TYR 48 1HB TYR 48 1.846 -2.940 -4.949 353 HD1 TYR 48 1HD TYR 48 -0.487 -0.290 -3.966 354 HD2 TYR 48 2HD TYR 48 -0.135 -4.320 -5.279 355 HE1 TYR 48 1HE TYR 48 -2.879 -0.322 -4.471 356 HE2 TYR 48 2HE TYR 48 -2.536 -4.364 -5.793 357 HH TYR 48 HH TYR 48 -4.435 -1.562 -5.955 358 H PHE 49 H PHE 49 3.325 -4.551 -2.703 359 HA PHE 49 HA PHE 49 5.652 -2.829 -2.315 360 HB2 PHE 49 2HB PHE 49 5.084 -5.650 -1.339 361 HB3 PHE 49 1HB PHE 49 6.670 -4.899 -1.236 362 HD1 PHE 49 2HD PHE 49 3.152 -4.597 -0.064 363 HD2 PHE 49 1HD PHE 49 7.212 -3.463 0.562 364 HE1 PHE 49 2HE PHE 49 2.545 -3.604 2.115 365 HE2 PHE 49 1HE PHE 49 6.601 -2.476 2.731 366 HZ PHE 49 HZ PHE 49 4.257 -2.550 3.506 367 HA PRO 50 HA PRO 50 6.997 -4.380 -6.181 368 HB2 PRO 50 2HB PRO 50 9.672 -4.073 -6.058 369 HB3 PRO 50 1HB PRO 50 8.571 -2.694 -6.099 370 HG2 PRO 50 2HG PRO 50 10.072 -3.847 -3.808 371 HG3 PRO 50 1HG PRO 50 9.626 -2.165 -4.129 372 HD2 PRO 50 2HD PRO 50 8.292 -3.932 -2.384 373 HD3 PRO 50 1HD PRO 50 7.664 -2.391 -2.971 374 H CYS 51 H CYS 51 7.252 -6.320 -7.050 375 HA CYS 51 HA CYS 51 8.898 -8.289 -5.672 376 HB2 CYS 51 2HB CYS 51 6.328 -8.729 -7.210 377 HB3 CYS 51 1HB CYS 51 7.308 -9.999 -6.495 Start of MODEL 16 1 H1 GLN 1 1HT GLN 1 7.009 -4.840 -13.272 2 H2 GLN 1 2HT GLN 1 7.404 -6.461 -13.114 3 H3 GLN 1 3HT GLN 1 8.617 -5.284 -12.979 4 HA GLN 1 HA GLN 1 8.000 -6.145 -10.813 5 HB2 GLN 1 2HB GLN 1 8.680 -3.779 -10.984 6 HB3 GLN 1 1HB GLN 1 7.019 -3.326 -11.324 7 HG2 GLN 1 2HG GLN 1 6.387 -4.148 -9.082 8 HG3 GLN 1 1HG GLN 1 8.089 -4.473 -8.759 9 HE21 GLN 1 1HE2 GLN 1 5.699 -2.017 -9.279 10 HE22 GLN 1 2HE2 GLN 1 6.613 -0.702 -8.660 11 H LYS 2 H LYS 2 6.463 -7.140 -9.646 12 HA LYS 2 HA LYS 2 3.682 -6.652 -10.373 13 HB2 LYS 2 2HB LYS 2 4.994 -8.910 -8.828 14 HB3 LYS 2 1HB LYS 2 3.265 -8.752 -9.102 15 HG2 LYS 2 2HG LYS 2 5.286 -8.995 -11.320 16 HG3 LYS 2 1HG LYS 2 4.465 -10.373 -10.597 17 HD2 LYS 2 2HD LYS 2 2.860 -8.089 -11.712 18 HD3 LYS 2 1HD LYS 2 3.547 -9.286 -12.801 19 HE2 LYS 2 2HE LYS 2 1.246 -9.871 -12.258 20 HE3 LYS 2 1HE LYS 2 2.339 -11.067 -11.586 21 HZ1 LYS 2 3HZ LYS 2 2.057 -10.013 -9.409 22 HZ2 LYS 2 1HZ LYS 2 0.595 -10.513 -10.043 23 HZ3 LYS 2 2HZ LYS 2 0.980 -8.889 -10.080 24 H LEU 3 H LEU 3 2.229 -6.441 -8.557 25 HA LEU 3 HA LEU 3 3.557 -5.188 -6.279 26 HB2 LEU 3 2HB LEU 3 0.929 -4.588 -7.576 27 HB3 LEU 3 1HB LEU 3 1.398 -3.913 -6.043 28 HG LEU 3 HG LEU 3 2.738 -3.410 -8.707 29 HD11 LEU 3 1HD1 LEU 3 0.599 -2.283 -8.434 30 HD12 LEU 3 2HD1 LEU 3 1.936 -1.134 -8.408 31 HD13 LEU 3 3HD1 LEU 3 1.146 -1.600 -6.902 32 HD21 LEU 3 3HD2 LEU 3 3.417 -2.323 -5.967 33 HD22 LEU 3 1HD2 LEU 3 4.113 -1.767 -7.489 34 HD23 LEU 3 2HD2 LEU 3 4.414 -3.410 -6.937 35 H CYS 4 H CYS 4 3.432 -6.318 -4.582 36 HA CYS 4 HA CYS 4 1.360 -8.313 -4.289 37 HB2 CYS 4 2HB CYS 4 3.836 -7.747 -2.644 38 HB3 CYS 4 1HB CYS 4 2.699 -9.057 -2.327 39 H GLN 5 H GLN 5 -0.392 -7.891 -3.274 40 HA GLN 5 HA GLN 5 -0.919 -5.364 -2.068 41 HB2 GLN 5 2HB GLN 5 -2.551 -7.886 -2.222 42 HB3 GLN 5 1HB GLN 5 -3.144 -6.306 -1.707 43 HG2 GLN 5 2HG GLN 5 -2.917 -5.408 -3.847 44 HG3 GLN 5 1HG GLN 5 -1.922 -6.753 -4.396 45 HE21 GLN 5 1HE2 GLN 5 -4.870 -7.233 -2.501 46 HE22 GLN 5 2HE2 GLN 5 -5.719 -7.972 -3.807 47 H ARG 6 H ARG 6 -1.087 -4.823 0.041 48 HA ARG 6 HA ARG 6 -1.224 -6.884 2.082 49 HB2 ARG 6 2HB ARG 6 1.169 -6.158 1.874 50 HB3 ARG 6 1HB ARG 6 0.654 -4.512 2.215 51 HG2 ARG 6 2HG ARG 6 -0.190 -5.247 4.410 52 HG3 ARG 6 1HG ARG 6 0.407 -6.874 4.071 53 HD2 ARG 6 2HD ARG 6 2.675 -5.926 3.806 54 HD3 ARG 6 1HD ARG 6 2.021 -4.358 4.263 55 HE ARG 6 HE ARG 6 1.803 -6.622 6.107 56 HH11 ARG 6 1HH1 ARG 6 2.727 -3.284 5.482 57 HH12 ARG 6 2HH1 ARG 6 3.674 -3.123 6.901 58 HH21 ARG 6 1HH2 ARG 6 3.067 -6.359 8.129 59 HH22 ARG 6 2HH2 ARG 6 3.829 -4.863 8.424 60 HA PRO 7 HA PRO 7 -4.387 -3.751 2.858 61 HB2 PRO 7 2HB PRO 7 -5.416 -5.750 4.744 62 HB3 PRO 7 1HB PRO 7 -6.215 -5.038 3.347 63 HG2 PRO 7 2HG PRO 7 -5.415 -7.599 3.326 64 HG3 PRO 7 1HG PRO 7 -5.314 -6.588 1.873 65 HD2 PRO 7 2HD PRO 7 -3.155 -7.318 3.819 66 HD3 PRO 7 1HD PRO 7 -3.130 -7.318 2.035 67 H SER 8 H SER 8 -3.446 -5.783 5.651 68 HA SER 8 HA SER 8 -3.666 -3.385 7.274 69 HB2 SER 8 2HB SER 8 -3.303 -6.250 8.135 70 HB3 SER 8 1HB SER 8 -3.776 -4.887 9.152 71 HG SER 8 HG SER 8 -5.704 -4.798 8.185 72 H GLY 9 H GLY 9 -1.974 -2.244 7.025 73 HA2 GLY 9 2HA GLY 9 0.413 -3.244 8.394 74 HA3 GLY 9 1HA GLY 9 0.569 -2.330 6.885 75 H THR 10 H THR 10 -0.432 -0.310 6.792 76 HA THR 10 HA THR 10 -0.654 1.061 9.388 77 HB THR 10 HB THR 10 1.103 1.999 7.979 78 HG1 THR 10 1HG THR 10 -0.425 3.408 9.212 79 HG21 THR 10 3HG2 THR 10 -1.080 2.421 5.946 80 HG22 THR 10 1HG2 THR 10 0.292 1.329 5.803 81 HG23 THR 10 2HG2 THR 10 0.558 3.085 5.819 82 H TRP 11 H TRP 11 -2.250 0.381 6.394 83 HA TRP 11 HA TRP 11 -4.375 2.145 6.420 84 HB2 TRP 11 2HB TRP 11 -4.056 0.853 4.471 85 HB3 TRP 11 1HB TRP 11 -4.147 -0.659 5.359 86 HD1 TRP 11 HD TRP 11 -6.519 2.262 4.363 87 HE1 TRP 11 1HE TRP 11 -8.875 1.267 3.974 88 HE3 TRP 11 3HE TRP 11 -5.591 -2.558 5.710 89 HZ2 TRP 11 2HZ TRP 11 -10.167 -1.267 4.257 90 HZ3 TRP 11 3HZ TRP 11 -7.418 -4.209 5.616 91 HH2 TRP 11 HH TRP 11 -9.655 -3.562 4.905 92 H SER 12 H SER 12 -6.078 2.428 7.602 93 HA SER 12 HA SER 12 -7.242 0.155 8.943 94 HB2 SER 12 2HB SER 12 -6.712 2.812 10.284 95 HB3 SER 12 1HB SER 12 -7.548 1.441 11.012 96 HG SER 12 HG SER 12 -5.276 0.604 10.009 97 H GLY 13 H GLY 13 -8.827 0.175 7.392 98 HA2 GLY 13 2HA GLY 13 -10.854 0.633 6.474 99 HA3 GLY 13 1HA GLY 13 -11.194 1.461 7.982 100 H VAL 14 H VAL 14 -8.950 2.292 5.346 101 HA VAL 14 HA VAL 14 -10.502 4.768 4.978 102 HB VAL 14 HB VAL 14 -7.503 4.408 4.689 103 HG11 VAL 14 1HG1 VAL 14 -7.400 6.821 4.272 104 HG12 VAL 14 2HG1 VAL 14 -9.159 6.904 4.306 105 HG13 VAL 14 3HG1 VAL 14 -8.347 5.999 3.029 106 HG21 VAL 14 3HG2 VAL 14 -8.250 4.508 7.008 107 HG22 VAL 14 1HG2 VAL 14 -9.102 6.016 6.674 108 HG23 VAL 14 2HG2 VAL 14 -7.343 5.955 6.562 109 H CYS 15 H CYS 15 -11.453 4.905 3.046 110 HA CYS 15 HA CYS 15 -9.804 4.445 0.712 111 HB2 CYS 15 2HB CYS 15 -11.299 2.442 0.789 112 HB3 CYS 15 1HB CYS 15 -12.689 3.522 0.801 113 H GLY 16 H GLY 16 -9.540 6.633 0.790 114 HA2 GLY 16 2HA GLY 16 -11.835 8.094 -0.260 115 HA3 GLY 16 1HA GLY 16 -11.000 8.724 1.157 116 H ASN 17 H ASN 17 -8.833 9.331 0.957 117 HA ASN 17 HA ASN 17 -8.198 10.358 -1.681 118 HB2 ASN 17 2HB ASN 17 -6.811 10.712 0.980 119 HB3 ASN 17 1HB ASN 17 -6.303 11.489 -0.513 120 HD21 ASN 17 1HD2 ASN 17 -7.140 12.606 2.026 121 HD22 ASN 17 2HD2 ASN 17 -8.465 13.649 1.691 122 H ASN 18 H ASN 18 -7.544 8.700 -2.901 123 HA ASN 18 HA ASN 18 -6.077 6.474 -2.098 124 HB2 ASN 18 2HB ASN 18 -6.266 7.700 -4.855 125 HB3 ASN 18 1HB ASN 18 -5.560 6.129 -4.517 126 HD21 ASN 18 1HD2 ASN 18 -7.001 5.037 -5.758 127 HD22 ASN 18 2HD2 ASN 18 -8.685 4.870 -5.384 128 H ASN 19 H ASN 19 -4.935 9.487 -3.484 129 HA ASN 19 HA ASN 19 -2.228 8.668 -3.725 130 HB2 ASN 19 2HB ASN 19 -1.705 11.026 -4.133 131 HB3 ASN 19 1HB ASN 19 -3.134 10.553 -5.037 132 HD21 ASN 19 1HD2 ASN 19 -2.239 13.182 -4.263 133 HD22 ASN 19 2HD2 ASN 19 -3.496 13.898 -3.334 134 H ALA 20 H ALA 20 -4.098 9.938 -1.158 135 HA ALA 20 HA ALA 20 -1.830 10.684 0.446 136 HB1 ALA 20 1HB ALA 20 -4.728 10.515 1.234 137 HB2 ALA 20 2HB ALA 20 -3.940 11.941 0.563 138 HB3 ALA 20 3HB ALA 20 -3.436 11.313 2.132 139 H CYS 21 H CYS 21 -4.201 8.019 0.361 140 HA CYS 21 HA CYS 21 -3.034 6.811 2.640 141 HB2 CYS 21 2HB CYS 21 -4.372 4.762 2.024 142 HB3 CYS 21 1HB CYS 21 -5.329 6.219 2.207 143 H LYS 22 H LYS 22 -2.438 6.602 -0.789 144 HA LYS 22 HA LYS 22 -0.617 4.508 -0.875 145 HB2 LYS 22 2HB LYS 22 -1.363 5.786 -2.866 146 HB3 LYS 22 1HB LYS 22 -0.421 7.165 -2.307 147 HG2 LYS 22 2HG LYS 22 1.626 5.843 -2.490 148 HG3 LYS 22 1HG LYS 22 0.690 4.467 -3.057 149 HD2 LYS 22 2HD LYS 22 1.749 5.610 -4.911 150 HD3 LYS 22 1HD LYS 22 -0.005 5.773 -5.020 151 HE2 LYS 22 2HE LYS 22 0.093 8.002 -4.194 152 HE3 LYS 22 1HE LYS 22 1.825 7.855 -3.840 153 HZ1 LYS 22 3HZ LYS 22 2.194 7.611 -6.227 154 HZ2 LYS 22 1HZ LYS 22 1.429 9.073 -5.869 155 HZ3 LYS 22 2HZ LYS 22 0.545 7.804 -6.514 156 H ASN 23 H ASN 23 -0.044 7.990 -0.278 157 HA ASN 23 HA ASN 23 2.650 7.918 0.233 158 HB2 ASN 23 2HB ASN 23 1.261 9.916 -0.168 159 HB3 ASN 23 1HB ASN 23 0.521 9.690 1.413 160 HD21 ASN 23 1HD2 ASN 23 1.215 11.509 2.308 161 HD22 ASN 23 2HD2 ASN 23 2.892 11.824 2.603 162 H GLN 24 H GLN 24 -0.149 7.577 2.377 163 HA GLN 24 HA GLN 24 1.161 7.430 4.819 164 HB2 GLN 24 2HB GLN 24 -1.274 7.628 4.616 165 HB3 GLN 24 1HB GLN 24 -1.354 5.999 3.957 166 HG2 GLN 24 2HG GLN 24 -0.385 5.160 6.081 167 HG3 GLN 24 1HG GLN 24 -0.513 6.791 6.728 168 HE21 GLN 24 1HE2 GLN 24 -1.714 4.362 7.586 169 HE22 GLN 24 2HE2 GLN 24 -3.430 4.575 7.553 170 H CYS 25 H CYS 25 0.512 4.889 2.414 171 HA CYS 25 HA CYS 25 1.394 2.740 4.025 172 HB2 CYS 25 2HB CYS 25 1.391 3.027 0.997 173 HB3 CYS 25 1HB CYS 25 1.680 1.523 1.888 174 H ILE 26 H ILE 26 2.941 4.651 1.534 175 HA ILE 26 HA ILE 26 5.500 3.547 1.522 176 HB ILE 26 HB ILE 26 4.626 6.389 0.964 177 HG12 ILE 26 2HG1 ILE 26 5.068 4.178 -1.033 178 HG13 ILE 26 1HG1 ILE 26 3.502 4.474 -0.289 179 HG21 ILE 26 1HG2 ILE 26 6.634 6.524 -0.475 180 HG22 ILE 26 2HG2 ILE 26 7.122 4.919 0.070 181 HG23 ILE 26 3HG2 ILE 26 7.058 6.258 1.216 182 HD11 ILE 26 3HD1 ILE 26 3.730 5.471 -2.496 183 HD12 ILE 26 1HD1 ILE 26 5.040 6.502 -1.890 184 HD13 ILE 26 2HD1 ILE 26 3.394 6.626 -1.212 185 H ARG 27 H ARG 27 4.105 6.067 3.535 186 HA ARG 27 HA ARG 27 6.635 6.706 4.752 187 HB2 ARG 27 2HB ARG 27 3.863 7.671 5.394 188 HB3 ARG 27 1HB ARG 27 5.329 8.281 6.150 189 HG2 ARG 27 2HG ARG 27 4.521 8.519 3.261 190 HG3 ARG 27 1HG ARG 27 4.590 9.811 4.458 191 HD2 ARG 27 2HD ARG 27 7.023 9.496 4.630 192 HD3 ARG 27 1HD ARG 27 6.925 8.219 3.417 193 HE ARG 27 HE ARG 27 5.944 10.869 2.771 194 HH11 ARG 27 1HH1 ARG 27 8.312 8.282 2.210 195 HH12 ARG 27 2HH1 ARG 27 9.027 9.019 0.855 196 HH21 ARG 27 1HH2 ARG 27 6.964 11.905 0.910 197 HH22 ARG 27 2HH2 ARG 27 8.256 11.136 0.119 198 H LEU 28 H LEU 28 4.065 4.449 5.532 199 HA LEU 28 HA LEU 28 5.179 4.401 8.241 200 HB2 LEU 28 2HB LEU 28 2.419 3.716 7.296 201 HB3 LEU 28 1HB LEU 28 3.029 3.082 8.796 202 HG LEU 28 HG LEU 28 1.654 4.954 9.234 203 HD11 LEU 28 1HD1 LEU 28 3.563 4.692 10.696 204 HD12 LEU 28 2HD1 LEU 28 3.132 6.391 10.526 205 HD13 LEU 28 3HD1 LEU 28 4.528 5.753 9.664 206 HD21 LEU 28 3HD2 LEU 28 3.450 6.595 7.461 207 HD22 LEU 28 1HD2 LEU 28 2.163 7.237 8.481 208 HD23 LEU 28 2HD2 LEU 28 1.771 6.158 7.141 209 H GLU 29 H GLU 29 4.020 2.219 5.729 210 HA GLU 29 HA GLU 29 5.597 0.200 7.092 211 HB2 GLU 29 2HB GLU 29 4.251 -1.478 5.882 212 HB3 GLU 29 1HB GLU 29 3.315 -0.462 6.960 213 HG2 GLU 29 2HG GLU 29 2.585 0.863 5.012 214 HG3 GLU 29 1HG GLU 29 3.458 -0.261 3.964 215 H LYS 30 H LYS 30 5.694 2.264 4.601 216 HA LYS 30 HA LYS 30 7.144 2.663 2.964 217 HB2 LYS 30 2HB LYS 30 8.685 0.380 4.179 218 HB3 LYS 30 1HB LYS 30 9.310 1.398 2.886 219 HG2 LYS 30 2HG LYS 30 9.092 3.365 4.332 220 HG3 LYS 30 1HG LYS 30 8.477 2.342 5.625 221 HD2 LYS 30 2HD LYS 30 11.206 2.127 4.359 222 HD3 LYS 30 1HD LYS 30 10.855 2.880 5.914 223 HE2 LYS 30 2HE LYS 30 9.967 0.687 6.704 224 HE3 LYS 30 1HE LYS 30 10.479 -0.019 5.175 225 HZ1 LYS 30 3HZ LYS 30 12.109 -0.365 6.917 226 HZ2 LYS 30 1HZ LYS 30 12.260 1.294 7.127 227 HZ3 LYS 30 2HZ LYS 30 12.753 0.622 5.687 228 H ALA 31 H ALA 31 4.951 1.309 2.374 229 HA ALA 31 HA ALA 31 5.465 -0.824 0.553 230 HB1 ALA 31 1HB ALA 31 3.123 1.062 0.677 231 HB2 ALA 31 2HB ALA 31 3.249 -0.445 1.594 232 HB3 ALA 31 3HB ALA 31 3.163 -0.484 -0.171 233 H ARG 32 H ARG 32 4.942 -0.488 -1.816 234 HA ARG 32 HA ARG 32 6.567 1.792 -2.627 235 HB2 ARG 32 2HB ARG 32 7.169 -0.547 -3.245 236 HB3 ARG 32 1HB ARG 32 5.740 -0.603 -4.268 237 HG2 ARG 32 2HG ARG 32 7.836 -0.195 -5.471 238 HG3 ARG 32 1HG ARG 32 6.654 1.101 -5.682 239 HD2 ARG 32 2HD ARG 32 9.031 1.866 -5.270 240 HD3 ARG 32 1HD ARG 32 7.824 2.537 -4.183 241 HE ARG 32 HE ARG 32 8.918 0.240 -2.994 242 HH11 ARG 32 1HH1 ARG 32 9.913 3.504 -3.865 243 HH12 ARG 32 2HH1 ARG 32 11.045 3.679 -2.626 244 HH21 ARG 32 1HH2 ARG 32 10.436 0.445 -1.249 245 HH22 ARG 32 2HH2 ARG 32 11.365 1.870 -1.085 246 H HIS 33 H HIS 33 3.381 0.594 -2.714 247 HA HIS 33 HA HIS 33 2.426 3.008 -3.892 248 HB2 HIS 33 2HB HIS 33 2.878 1.534 -5.909 249 HB3 HIS 33 1HB HIS 33 1.783 0.337 -5.242 250 HD1 HIS 33 1HD HIS 33 1.680 3.942 -6.540 251 HD2 HIS 33 2HD HIS 33 -0.803 0.646 -6.012 252 HE1 HIS 33 1HE HIS 33 -0.549 4.603 -7.463 253 H GLY 34 H GLY 34 -0.102 2.856 -3.782 254 HA2 GLY 34 2HA GLY 34 -1.322 0.911 -2.176 255 HA3 GLY 34 1HA GLY 34 -0.918 2.342 -1.218 256 H SER 35 H SER 35 -3.541 1.253 -2.329 257 HA SER 35 HA SER 35 -4.702 3.766 -2.928 258 HB2 SER 35 2HB SER 35 -3.370 3.251 -5.080 259 HB3 SER 35 1HB SER 35 -4.502 1.931 -5.335 260 HG SER 35 HG SER 35 -4.724 4.559 -5.733 261 H CYS 36 H CYS 36 -7.032 3.393 -3.641 262 HA CYS 36 HA CYS 36 -8.185 1.289 -2.166 263 HB2 CYS 36 2HB CYS 36 -9.386 3.157 -4.217 264 HB3 CYS 36 1HB CYS 36 -10.332 1.930 -3.384 265 H ASN 37 H ASN 37 -7.947 -0.669 -2.603 266 HA ASN 37 HA ASN 37 -7.913 -1.621 -5.380 267 HB2 ASN 37 2HB ASN 37 -5.838 -2.047 -4.109 268 HB3 ASN 37 1HB ASN 37 -6.780 -2.794 -2.831 269 HD21 ASN 37 1HD2 ASN 37 -7.515 -4.857 -3.105 270 HD22 ASN 37 2HD2 ASN 37 -6.955 -5.890 -4.381 271 H TYR 38 H TYR 38 -10.106 -1.950 -5.645 272 HA TYR 38 HA TYR 38 -11.524 -3.165 -3.470 273 HB2 TYR 38 2HB TYR 38 -12.670 -1.386 -4.706 274 HB3 TYR 38 1HB TYR 38 -12.574 -2.345 -6.182 275 HD1 TYR 38 2HD TYR 38 -14.081 -2.236 -2.795 276 HD2 TYR 38 1HD TYR 38 -14.170 -4.077 -6.632 277 HE1 TYR 38 2HE TYR 38 -16.175 -3.362 -2.207 278 HE2 TYR 38 1HE TYR 38 -16.250 -5.200 -6.060 279 HH TYR 38 HH TYR 38 -17.380 -5.927 -3.987 280 H VAL 39 H VAL 39 -11.163 -5.164 -3.177 281 HA VAL 39 HA VAL 39 -11.891 -6.963 -5.319 282 HB VAL 39 HB VAL 39 -10.342 -8.666 -4.349 283 HG11 VAL 39 1HG1 VAL 39 -9.645 -7.432 -6.317 284 HG12 VAL 39 2HG1 VAL 39 -8.255 -7.777 -5.285 285 HG13 VAL 39 3HG1 VAL 39 -8.962 -6.162 -5.302 286 HG21 VAL 39 3HG2 VAL 39 -8.502 -7.951 -2.879 287 HG22 VAL 39 1HG2 VAL 39 -10.079 -7.755 -2.110 288 HG23 VAL 39 2HG2 VAL 39 -9.234 -6.352 -2.764 289 H PHE 40 H PHE 40 -12.739 -8.964 -4.416 290 HA PHE 40 HA PHE 40 -14.758 -8.540 -2.558 291 HB2 PHE 40 2HB PHE 40 -14.751 -10.345 -4.276 292 HB3 PHE 40 1HB PHE 40 -13.473 -11.160 -3.389 293 HD1 PHE 40 1HD PHE 40 -13.964 -12.360 -1.315 294 HD2 PHE 40 2HD PHE 40 -17.020 -10.377 -3.508 295 HE1 PHE 40 1HE PHE 40 -15.674 -13.566 -0.020 296 HE2 PHE 40 2HE PHE 40 -18.729 -11.582 -2.218 297 HZ PHE 40 HZ PHE 40 -18.060 -13.173 -0.472 298 HA PRO 41 HA PRO 41 -15.951 -9.378 -0.872 299 HB2 PRO 41 2HB PRO 41 -15.897 -8.154 1.801 300 HB3 PRO 41 1HB PRO 41 -16.752 -9.600 1.256 301 HG2 PRO 41 2HG PRO 41 -14.645 -9.790 2.901 302 HG3 PRO 41 1HG PRO 41 -14.925 -10.983 1.618 303 HD2 PRO 41 2HD PRO 41 -13.069 -8.622 1.619 304 HD3 PRO 41 1HD PRO 41 -12.736 -10.306 1.151 305 H ALA 42 H ALA 42 -14.193 -6.885 0.927 306 HA ALA 42 HA ALA 42 -14.829 -4.890 -1.024 307 HB1 ALA 42 1HB ALA 42 -16.873 -4.862 0.324 308 HB2 ALA 42 2HB ALA 42 -15.944 -3.378 0.543 309 HB3 ALA 42 3HB ALA 42 -15.911 -4.631 1.784 310 H HIS 43 H HIS 43 -12.698 -4.563 -1.218 311 HA HIS 43 HA HIS 43 -11.302 -3.850 1.221 312 HB2 HIS 43 2HB HIS 43 -10.236 -4.725 -1.444 313 HB3 HIS 43 1HB HIS 43 -9.201 -3.894 -0.293 314 HD1 HIS 43 1HD HIS 43 -7.712 -5.776 0.583 315 HD2 HIS 43 2HD HIS 43 -11.733 -6.765 0.471 316 HE1 HIS 43 1HE HIS 43 -7.885 -8.016 1.699 317 H LYS 44 H LYS 44 -9.756 -2.162 1.117 318 HA LYS 44 HA LYS 44 -10.923 0.254 -0.143 319 HB2 LYS 44 2HB LYS 44 -9.740 -0.106 2.616 320 HB3 LYS 44 1HB LYS 44 -10.388 1.399 2.033 321 HG2 LYS 44 2HG LYS 44 -11.927 -1.146 2.613 322 HG3 LYS 44 1HG LYS 44 -11.977 0.355 3.536 323 HD2 LYS 44 2HD LYS 44 -13.040 1.502 1.681 324 HD3 LYS 44 1HD LYS 44 -12.863 0.079 0.660 325 HE2 LYS 44 2HE LYS 44 -15.126 0.259 1.463 326 HE3 LYS 44 1HE LYS 44 -14.354 -1.166 2.147 327 HZ1 LYS 44 3HZ LYS 44 -14.017 0.129 4.216 328 HZ2 LYS 44 1HZ LYS 44 -15.629 -0.041 3.805 329 HZ3 LYS 44 2HZ LYS 44 -14.866 1.426 3.539 330 H CYS 45 H CYS 45 -8.639 1.770 1.256 331 HA CYS 45 HA CYS 45 -6.682 1.556 -0.743 332 HB2 CYS 45 2HB CYS 45 -6.519 2.695 2.054 333 HB3 CYS 45 1HB CYS 45 -5.201 2.793 0.898 334 H ILE 46 H ILE 46 -5.503 -0.146 -1.119 335 HA ILE 46 HA ILE 46 -4.518 -1.697 1.162 336 HB ILE 46 HB ILE 46 -4.868 -2.580 -1.733 337 HG12 ILE 46 2HG1 ILE 46 -7.051 -2.339 -0.697 338 HG13 ILE 46 1HG1 ILE 46 -6.666 -4.047 -0.887 339 HG21 ILE 46 1HG2 ILE 46 -4.399 -4.836 -0.920 340 HG22 ILE 46 2HG2 ILE 46 -4.103 -4.191 0.692 341 HG23 ILE 46 3HG2 ILE 46 -3.030 -3.752 -0.643 342 HD11 ILE 46 3HD1 ILE 46 -7.748 -3.625 1.244 343 HD12 ILE 46 1HD1 ILE 46 -6.491 -2.460 1.668 344 HD13 ILE 46 2HD1 ILE 46 -6.086 -4.167 1.476 345 H CYS 47 H CYS 47 -2.315 -1.954 1.316 346 HA CYS 47 HA CYS 47 -0.789 -0.119 -0.283 347 HB2 CYS 47 2HB CYS 47 0.015 -1.855 2.069 348 HB3 CYS 47 1HB CYS 47 0.966 -0.550 1.366 349 H TYR 48 H TYR 48 1.036 -0.800 -1.478 350 HA TYR 48 HA TYR 48 0.985 -3.652 -2.207 351 HB2 TYR 48 2HB TYR 48 1.507 -1.282 -3.966 352 HB3 TYR 48 1HB TYR 48 1.656 -2.957 -4.444 353 HD1 TYR 48 2HD TYR 48 -0.434 -4.316 -4.809 354 HD2 TYR 48 1HD TYR 48 -0.588 -0.176 -3.834 355 HE1 TYR 48 2HE TYR 48 -2.711 -4.201 -5.661 356 HE2 TYR 48 1HE TYR 48 -2.876 -0.059 -4.681 357 HH TYR 48 HH TYR 48 -4.675 -2.854 -5.521 358 H PHE 49 H PHE 49 2.879 -4.611 -2.097 359 HA PHE 49 HA PHE 49 5.277 -2.975 -1.860 360 HB2 PHE 49 2HB PHE 49 4.594 -5.727 -0.831 361 HB3 PHE 49 1HB PHE 49 6.268 -5.188 -0.960 362 HD1 PHE 49 2HD PHE 49 3.011 -4.469 0.662 363 HD2 PHE 49 1HD PHE 49 7.201 -3.702 0.590 364 HE1 PHE 49 2HE PHE 49 2.839 -3.267 2.797 365 HE2 PHE 49 1HE PHE 49 7.016 -2.508 2.723 366 HZ PHE 49 HZ PHE 49 4.832 -2.296 3.824 367 HA PRO 50 HA PRO 50 6.462 -4.345 -5.777 368 HB2 PRO 50 2HB PRO 50 9.128 -3.975 -5.716 369 HB3 PRO 50 1HB PRO 50 7.989 -2.626 -5.689 370 HG2 PRO 50 2HG PRO 50 9.553 -3.828 -3.463 371 HG3 PRO 50 1HG PRO 50 9.112 -2.135 -3.737 372 HD2 PRO 50 2HD PRO 50 7.822 -3.885 -1.991 373 HD3 PRO 50 1HD PRO 50 7.137 -2.380 -2.612 374 H CYS 51 H CYS 51 6.696 -6.238 -6.690 375 HA CYS 51 HA CYS 51 8.523 -8.152 -5.526 376 HB2 CYS 51 2HB CYS 51 5.725 -8.691 -6.570 377 HB3 CYS 51 1HB CYS 51 6.881 -9.939 -6.106 Start of MODEL 17 1 H1 GLN 1 1HT GLN 1 8.822 -4.563 -11.612 2 H2 GLN 1 2HT GLN 1 8.884 -6.218 -11.642 3 H3 GLN 1 3HT GLN 1 10.275 -5.347 -11.224 4 HA GLN 1 HA GLN 1 9.243 -6.332 -9.290 5 HB2 GLN 1 2HB GLN 1 8.786 -3.333 -9.437 6 HB3 GLN 1 1HB GLN 1 8.836 -4.272 -7.956 7 HG2 GLN 1 2HG GLN 1 11.173 -4.815 -8.357 8 HG3 GLN 1 1HG GLN 1 11.129 -3.942 -9.882 9 HE21 GLN 1 1HE2 GLN 1 11.204 -3.651 -6.433 10 HE22 GLN 1 2HE2 GLN 1 11.571 -1.974 -6.375 11 H LYS 2 H LYS 2 7.455 -7.338 -8.771 12 HA LYS 2 HA LYS 2 4.933 -6.573 -9.959 13 HB2 LYS 2 2HB LYS 2 5.519 -8.943 -9.815 14 HB3 LYS 2 1HB LYS 2 5.705 -8.816 -8.076 15 HG2 LYS 2 2HG LYS 2 3.282 -8.262 -7.917 16 HG3 LYS 2 1HG LYS 2 3.150 -8.575 -9.647 17 HD2 LYS 2 2HD LYS 2 3.852 -10.866 -9.319 18 HD3 LYS 2 1HD LYS 2 4.121 -10.563 -7.602 19 HE2 LYS 2 2HE LYS 2 1.998 -11.699 -7.926 20 HE3 LYS 2 1HE LYS 2 1.739 -10.070 -7.320 21 HZ1 LYS 2 3HZ LYS 2 0.201 -10.658 -9.096 22 HZ2 LYS 2 1HZ LYS 2 1.487 -10.874 -10.170 23 HZ3 LYS 2 2HZ LYS 2 1.140 -9.341 -9.526 24 H LEU 3 H LEU 3 3.146 -5.878 -8.769 25 HA LEU 3 HA LEU 3 3.776 -4.721 -6.181 26 HB2 LEU 3 2HB LEU 3 1.359 -4.505 -7.915 27 HB3 LEU 3 1HB LEU 3 1.551 -3.649 -6.413 28 HG LEU 3 HG LEU 3 3.177 -3.231 -8.920 29 HD11 LEU 3 1HD1 LEU 3 2.160 -1.011 -8.921 30 HD12 LEU 3 2HD1 LEU 3 1.208 -1.446 -7.502 31 HD13 LEU 3 3HD1 LEU 3 0.941 -2.281 -9.032 32 HD21 LEU 3 3HD2 LEU 3 4.245 -1.383 -7.693 33 HD22 LEU 3 1HD2 LEU 3 4.600 -2.949 -6.965 34 HD23 LEU 3 2HD2 LEU 3 3.403 -1.886 -6.228 35 H CYS 4 H CYS 4 3.708 -6.238 -4.738 36 HA CYS 4 HA CYS 4 1.529 -8.166 -4.665 37 HB2 CYS 4 2HB CYS 4 3.865 -7.832 -2.767 38 HB3 CYS 4 1HB CYS 4 2.752 -9.197 -2.825 39 H GLN 5 H GLN 5 -0.274 -7.729 -3.574 40 HA GLN 5 HA GLN 5 -0.332 -5.272 -2.102 41 HB2 GLN 5 2HB GLN 5 -2.747 -5.435 -2.132 42 HB3 GLN 5 1HB GLN 5 -2.073 -5.684 -3.716 43 HG2 GLN 5 2HG GLN 5 -2.517 -8.011 -3.659 44 HG3 GLN 5 1HG GLN 5 -2.926 -7.953 -1.946 45 HE21 GLN 5 1HE2 GLN 5 -4.020 -5.454 -4.137 46 HE22 GLN 5 2HE2 GLN 5 -5.664 -5.910 -4.178 47 H ARG 6 H ARG 6 -0.753 -4.888 -0.067 48 HA ARG 6 HA ARG 6 -1.148 -7.078 1.833 49 HB2 ARG 6 2HB ARG 6 1.211 -6.499 2.015 50 HB3 ARG 6 1HB ARG 6 0.817 -4.780 2.060 51 HG2 ARG 6 2HG ARG 6 -0.458 -5.184 4.141 52 HG3 ARG 6 1HG ARG 6 0.150 -6.842 4.144 53 HD2 ARG 6 2HD ARG 6 1.814 -4.331 4.278 54 HD3 ARG 6 1HD ARG 6 1.386 -5.341 5.645 55 HE ARG 6 HE ARG 6 2.615 -6.998 3.833 56 HH11 ARG 6 1HH1 ARG 6 3.478 -4.047 5.582 57 HH12 ARG 6 2HH1 ARG 6 5.120 -4.472 5.771 58 HH21 ARG 6 1HH2 ARG 6 4.846 -7.573 4.067 59 HH22 ARG 6 2HH2 ARG 6 5.927 -6.518 4.883 60 HA PRO 7 HA PRO 7 -4.245 -3.927 2.775 61 HB2 PRO 7 2HB PRO 7 -5.363 -5.748 4.712 62 HB3 PRO 7 1HB PRO 7 -6.040 -5.241 3.166 63 HG2 PRO 7 2HG PRO 7 -5.122 -7.774 3.706 64 HG3 PRO 7 1HG PRO 7 -5.243 -7.069 2.085 65 HD2 PRO 7 2HD PRO 7 -2.857 -7.444 3.825 66 HD3 PRO 7 1HD PRO 7 -3.022 -7.542 2.057 67 H SER 8 H SER 8 -3.300 -5.950 5.599 68 HA SER 8 HA SER 8 -3.529 -3.557 7.179 69 HB2 SER 8 2HB SER 8 -3.327 -5.207 9.089 70 HB3 SER 8 1HB SER 8 -4.760 -5.337 8.070 71 HG SER 8 HG SER 8 -4.162 -7.341 8.057 72 H GLY 9 H GLY 9 -2.072 -2.459 7.951 73 HA2 GLY 9 2HA GLY 9 0.385 -3.318 8.970 74 HA3 GLY 9 1HA GLY 9 0.621 -2.620 7.359 75 H THR 10 H THR 10 -0.198 -0.571 6.961 76 HA THR 10 HA THR 10 -0.489 1.059 9.373 77 HB THR 10 HB THR 10 1.261 1.893 7.904 78 HG1 THR 10 1HG THR 10 0.448 3.583 8.820 79 HG21 THR 10 3HG2 THR 10 0.510 1.045 5.764 80 HG22 THR 10 1HG2 THR 10 0.764 2.788 5.667 81 HG23 THR 10 2HG2 THR 10 -0.881 2.131 5.781 82 H TRP 11 H TRP 11 -2.077 0.237 6.381 83 HA TRP 11 HA TRP 11 -4.349 1.886 6.716 84 HB2 TRP 11 2HB TRP 11 -3.987 1.028 4.519 85 HB3 TRP 11 1HB TRP 11 -3.910 -0.631 5.098 86 HD1 TRP 11 HD TRP 11 -6.495 2.139 4.325 87 HE1 TRP 11 1HE TRP 11 -8.837 1.022 4.087 88 HE3 TRP 11 3HE TRP 11 -5.315 -2.607 5.732 89 HZ2 TRP 11 2HZ TRP 11 -9.979 -1.501 4.439 90 HZ3 TRP 11 3HZ TRP 11 -7.082 -4.323 5.752 91 HH2 TRP 11 HH TRP 11 -9.360 -3.776 5.120 92 H SER 12 H SER 12 -6.129 1.669 7.869 93 HA SER 12 HA SER 12 -7.146 -0.903 8.524 94 HB2 SER 12 2HB SER 12 -5.627 -0.411 10.451 95 HB3 SER 12 1HB SER 12 -6.513 1.087 10.723 96 HG SER 12 HG SER 12 -7.530 -0.176 12.030 97 H GLY 13 H GLY 13 -8.787 -0.300 7.155 98 HA2 GLY 13 2HA GLY 13 -10.892 0.478 6.683 99 HA3 GLY 13 1HA GLY 13 -10.962 1.086 8.329 100 H VAL 14 H VAL 14 -8.598 2.022 5.882 101 HA VAL 14 HA VAL 14 -9.771 4.706 5.988 102 HB VAL 14 HB VAL 14 -6.813 4.063 5.752 103 HG11 VAL 14 1HG1 VAL 14 -8.228 6.717 5.989 104 HG12 VAL 14 2HG1 VAL 14 -7.403 6.098 4.558 105 HG13 VAL 14 3HG1 VAL 14 -6.480 6.480 6.013 106 HG21 VAL 14 3HG2 VAL 14 -7.643 3.624 8.004 107 HG22 VAL 14 1HG2 VAL 14 -8.362 5.234 8.064 108 HG23 VAL 14 2HG2 VAL 14 -6.609 5.055 7.986 109 H CYS 15 H CYS 15 -10.826 4.815 4.111 110 HA CYS 15 HA CYS 15 -9.196 4.776 1.723 111 HB2 CYS 15 2HB CYS 15 -10.275 2.590 1.612 112 HB3 CYS 15 1HB CYS 15 -11.843 3.307 1.944 113 H GLY 16 H GLY 16 -9.253 7.003 2.110 114 HA2 GLY 16 2HA GLY 16 -11.820 8.238 1.412 115 HA3 GLY 16 1HA GLY 16 -10.494 9.051 2.251 116 H ASN 17 H ASN 17 -8.362 8.748 0.997 117 HA ASN 17 HA ASN 17 -8.843 9.337 -1.824 118 HB2 ASN 17 2HB ASN 17 -6.919 10.656 0.090 119 HB3 ASN 17 1HB ASN 17 -6.730 10.750 -1.650 120 HD21 ASN 17 1HD2 ASN 17 -6.919 12.924 -1.651 121 HD22 ASN 17 2HD2 ASN 17 -8.399 13.756 -1.353 122 H ASN 18 H ASN 18 -7.660 8.219 -3.168 123 HA ASN 18 HA ASN 18 -6.236 5.943 -2.293 124 HB2 ASN 18 2HB ASN 18 -6.243 7.248 -5.029 125 HB3 ASN 18 1HB ASN 18 -5.544 5.678 -4.669 126 HD21 ASN 18 1HD2 ASN 18 -8.468 7.470 -5.173 127 HD22 ASN 18 2HD2 ASN 18 -9.529 6.131 -5.210 128 H ASN 19 H ASN 19 -5.188 9.041 -3.596 129 HA ASN 19 HA ASN 19 -2.440 8.468 -3.491 130 HB2 ASN 19 2HB ASN 19 -2.108 10.971 -3.606 131 HB3 ASN 19 1HB ASN 19 -3.073 10.272 -4.889 132 HD21 ASN 19 1HD2 ASN 19 -4.075 12.184 -5.384 133 HD22 ASN 19 2HD2 ASN 19 -5.221 12.961 -4.347 134 H ALA 20 H ALA 20 -4.589 9.656 -1.072 135 HA ALA 20 HA ALA 20 -2.597 10.517 0.774 136 HB1 ALA 20 1HB ALA 20 -4.413 10.652 2.382 137 HB2 ALA 20 2HB ALA 20 -5.449 9.705 1.321 138 HB3 ALA 20 3HB ALA 20 -4.934 11.319 0.834 139 H CYS 21 H CYS 21 -4.505 7.503 0.511 140 HA CYS 21 HA CYS 21 -3.074 6.432 2.724 141 HB2 CYS 21 2HB CYS 21 -4.277 4.322 2.262 142 HB3 CYS 21 1HB CYS 21 -5.362 5.700 2.362 143 H LYS 22 H LYS 22 -2.718 6.353 -0.733 144 HA LYS 22 HA LYS 22 -0.772 4.424 -1.155 145 HB2 LYS 22 2HB LYS 22 -1.887 5.899 -2.820 146 HB3 LYS 22 1HB LYS 22 -0.878 7.227 -2.287 147 HG2 LYS 22 2HG LYS 22 1.103 6.029 -3.076 148 HG3 LYS 22 1HG LYS 22 0.080 4.688 -3.597 149 HD2 LYS 22 2HD LYS 22 -0.032 7.532 -4.666 150 HD3 LYS 22 1HD LYS 22 0.621 6.128 -5.495 151 HE2 LYS 22 2HE LYS 22 -1.590 5.101 -5.538 152 HE3 LYS 22 1HE LYS 22 -2.260 6.466 -4.650 153 HZ1 LYS 22 3HZ LYS 22 -1.766 7.901 -6.463 154 HZ2 LYS 22 1HZ LYS 22 -2.663 6.615 -7.037 155 HZ3 LYS 22 2HZ LYS 22 -1.001 6.696 -7.332 156 H ASN 23 H ASN 23 -0.340 7.885 -0.426 157 HA ASN 23 HA ASN 23 2.380 7.874 0.037 158 HB2 ASN 23 2HB ASN 23 1.184 9.918 -0.383 159 HB3 ASN 23 1HB ASN 23 0.152 9.662 1.013 160 HD21 ASN 23 1HD2 ASN 23 0.859 10.257 2.991 161 HD22 ASN 23 2HD2 ASN 23 2.319 11.107 3.267 162 H GLN 24 H GLN 24 -0.357 7.354 2.198 163 HA GLN 24 HA GLN 24 1.034 7.260 4.613 164 HB2 GLN 24 2HB GLN 24 -1.441 7.355 4.430 165 HB3 GLN 24 1HB GLN 24 -1.427 5.696 3.848 166 HG2 GLN 24 2HG GLN 24 -0.469 4.958 5.956 167 HG3 GLN 24 1HG GLN 24 -0.490 6.613 6.547 168 HE21 GLN 24 1HE2 GLN 24 -1.732 4.277 7.564 169 HE22 GLN 24 2HE2 GLN 24 -3.435 4.604 7.668 170 H CYS 25 H CYS 25 0.431 4.698 2.215 171 HA CYS 25 HA CYS 25 1.480 2.612 3.816 172 HB2 CYS 25 2HB CYS 25 1.277 2.863 0.801 173 HB3 CYS 25 1HB CYS 25 1.713 1.383 1.657 174 H ILE 26 H ILE 26 2.829 4.525 1.214 175 HA ILE 26 HA ILE 26 5.411 3.478 1.107 176 HB ILE 26 HB ILE 26 4.465 6.287 0.494 177 HG12 ILE 26 2HG1 ILE 26 4.803 4.011 -1.439 178 HG13 ILE 26 1HG1 ILE 26 3.285 4.293 -0.596 179 HG21 ILE 26 1HG2 ILE 26 6.369 6.350 -1.058 180 HG22 ILE 26 2HG2 ILE 26 6.880 4.760 -0.494 181 HG23 ILE 26 3HG2 ILE 26 6.909 6.139 0.609 182 HD11 ILE 26 3HD1 ILE 26 3.105 6.446 -1.546 183 HD12 ILE 26 1HD1 ILE 26 3.293 5.240 -2.809 184 HD13 ILE 26 2HD1 ILE 26 4.668 6.286 -2.378 185 H ARG 27 H ARG 27 4.090 6.131 3.027 186 HA ARG 27 HA ARG 27 6.678 6.755 4.089 187 HB2 ARG 27 2HB ARG 27 3.965 7.875 4.717 188 HB3 ARG 27 1HB ARG 27 5.464 8.464 5.423 189 HG2 ARG 27 2HG ARG 27 4.694 8.530 2.502 190 HG3 ARG 27 1HG ARG 27 4.763 9.906 3.598 191 HD2 ARG 27 2HD ARG 27 7.086 8.211 2.666 192 HD3 ARG 27 1HD ARG 27 6.734 9.872 2.205 193 HE ARG 27 HE ARG 27 6.903 10.042 4.870 194 HH11 ARG 27 1HH1 ARG 27 9.125 8.887 2.393 195 HH12 ARG 27 2HH1 ARG 27 10.508 9.006 3.378 196 HH21 ARG 27 1HH2 ARG 27 8.738 10.233 6.192 197 HH22 ARG 27 2HH2 ARG 27 10.290 9.793 5.618 198 H LEU 28 H LEU 28 4.198 4.521 5.041 199 HA LEU 28 HA LEU 28 5.303 4.636 7.739 200 HB2 LEU 28 2HB LEU 28 2.604 3.788 6.776 201 HB3 LEU 28 1HB LEU 28 3.236 3.106 8.242 202 HG LEU 28 HG LEU 28 1.800 4.888 8.777 203 HD11 LEU 28 1HD1 LEU 28 3.252 6.274 10.160 204 HD12 LEU 28 2HD1 LEU 28 4.641 5.778 9.215 205 HD13 LEU 28 3HD1 LEU 28 3.761 4.587 10.174 206 HD21 LEU 28 3HD2 LEU 28 2.212 7.232 8.140 207 HD22 LEU 28 1HD2 LEU 28 1.858 6.205 6.751 208 HD23 LEU 28 2HD2 LEU 28 3.522 6.697 7.083 209 H GLU 29 H GLU 29 4.126 2.168 5.497 210 HA GLU 29 HA GLU 29 6.060 0.496 6.832 211 HB2 GLU 29 2HB GLU 29 4.794 -1.457 5.920 212 HB3 GLU 29 1HB GLU 29 3.993 -0.507 7.162 213 HG2 GLU 29 2HG GLU 29 2.679 0.580 5.396 214 HG3 GLU 29 1HG GLU 29 3.415 -0.489 4.202 215 H LYS 30 H LYS 30 5.800 2.258 4.260 216 HA LYS 30 HA LYS 30 7.134 2.637 2.546 217 HB2 LYS 30 2HB LYS 30 8.893 0.506 3.758 218 HB3 LYS 30 1HB LYS 30 9.375 1.572 2.439 219 HG2 LYS 30 2HG LYS 30 9.070 3.504 3.833 220 HG3 LYS 30 1HG LYS 30 8.478 2.499 5.149 221 HD2 LYS 30 2HD LYS 30 10.662 1.409 5.281 222 HD3 LYS 30 1HD LYS 30 11.246 2.437 3.965 223 HE2 LYS 30 2HE LYS 30 10.851 4.420 5.288 224 HE3 LYS 30 1HE LYS 30 10.150 3.448 6.579 225 HZ1 LYS 30 3HZ LYS 30 12.300 2.401 6.884 226 HZ2 LYS 30 1HZ LYS 30 12.392 4.062 7.097 227 HZ3 LYS 30 2HZ LYS 30 12.977 3.352 5.671 228 H ALA 31 H ALA 31 5.169 1.648 1.735 229 HA ALA 31 HA ALA 31 5.640 -0.708 0.119 230 HB1 ALA 31 1HB ALA 31 3.255 1.135 0.254 231 HB2 ALA 31 2HB ALA 31 3.443 -0.369 1.159 232 HB3 ALA 31 3HB ALA 31 3.320 -0.407 -0.601 233 H ARG 32 H ARG 32 4.788 -0.376 -2.225 234 HA ARG 32 HA ARG 32 6.414 1.731 -3.421 235 HB2 ARG 32 2HB ARG 32 6.776 -0.500 -4.241 236 HB3 ARG 32 1HB ARG 32 5.060 -0.729 -4.517 237 HG2 ARG 32 2HG ARG 32 6.167 -0.444 -6.590 238 HG3 ARG 32 1HG ARG 32 5.164 0.976 -6.296 239 HD2 ARG 32 2HD ARG 32 8.139 0.828 -5.776 240 HD3 ARG 32 1HD ARG 32 7.427 1.474 -7.252 241 HE ARG 32 HE ARG 32 6.259 3.025 -5.498 242 HH11 ARG 32 1HH1 ARG 32 9.627 1.929 -5.462 243 HH12 ARG 32 2HH1 ARG 32 10.226 3.368 -4.794 244 HH21 ARG 32 1HH2 ARG 32 7.136 5.041 -4.543 245 HH22 ARG 32 2HH2 ARG 32 8.809 5.141 -4.297 246 H HIS 33 H HIS 33 3.133 0.530 -3.231 247 HA HIS 33 HA HIS 33 2.098 3.035 -4.234 248 HB2 HIS 33 2HB HIS 33 2.436 1.574 -6.249 249 HB3 HIS 33 1HB HIS 33 1.448 0.334 -5.515 250 HD1 HIS 33 1HD HIS 33 1.199 3.746 -7.118 251 HD2 HIS 33 2HD HIS 33 -1.261 0.622 -5.894 252 HE1 HIS 33 1HE HIS 33 -1.098 4.301 -7.978 253 H GLY 34 H GLY 34 -0.392 2.907 -3.936 254 HA2 GLY 34 2HA GLY 34 -1.464 0.926 -2.235 255 HA3 GLY 34 1HA GLY 34 -1.122 2.426 -1.374 256 H SER 35 H SER 35 -3.650 1.046 -2.429 257 HA SER 35 HA SER 35 -5.054 3.412 -2.915 258 HB2 SER 35 2HB SER 35 -5.794 2.858 -5.314 259 HB3 SER 35 1HB SER 35 -4.189 3.559 -5.102 260 HG SER 35 HG SER 35 -3.384 1.881 -5.949 261 H CYS 36 H CYS 36 -7.332 3.058 -3.411 262 HA CYS 36 HA CYS 36 -8.312 0.805 -1.960 263 HB2 CYS 36 2HB CYS 36 -9.773 2.948 -3.500 264 HB3 CYS 36 1HB CYS 36 -10.520 1.774 -2.418 265 H ASN 37 H ASN 37 -8.102 -1.022 -2.813 266 HA ASN 37 HA ASN 37 -8.613 -1.473 -5.660 267 HB2 ASN 37 2HB ASN 37 -6.520 -2.360 -4.595 268 HB3 ASN 37 1HB ASN 37 -7.521 -3.323 -3.528 269 HD21 ASN 37 1HD2 ASN 37 -8.021 -2.751 -7.002 270 HD22 ASN 37 2HD2 ASN 37 -7.827 -4.388 -7.468 271 H TYR 38 H TYR 38 -10.238 -2.971 -6.259 272 HA TYR 38 HA TYR 38 -12.201 -3.428 -4.234 273 HB2 TYR 38 2HB TYR 38 -13.057 -2.932 -6.460 274 HB3 TYR 38 1HB TYR 38 -12.186 -4.302 -7.137 275 HD1 TYR 38 1HD TYR 38 -14.983 -3.378 -4.871 276 HD2 TYR 38 2HD TYR 38 -13.109 -6.493 -7.083 277 HE1 TYR 38 1HE TYR 38 -16.921 -4.838 -4.464 278 HE2 TYR 38 2HE TYR 38 -15.016 -7.934 -6.712 279 HH TYR 38 HH TYR 38 -17.985 -6.845 -5.543 280 H VAL 39 H VAL 39 -11.296 -4.642 -2.815 281 HA VAL 39 HA VAL 39 -10.629 -7.366 -3.573 282 HB VAL 39 HB VAL 39 -9.797 -7.626 -1.248 283 HG11 VAL 39 1HG1 VAL 39 -8.670 -5.226 -2.668 284 HG12 VAL 39 2HG1 VAL 39 -8.206 -6.911 -2.912 285 HG13 VAL 39 3HG1 VAL 39 -7.861 -6.107 -1.378 286 HG21 VAL 39 3HG2 VAL 39 -9.606 -5.685 0.252 287 HG22 VAL 39 1HG2 VAL 39 -11.293 -6.045 -0.117 288 HG23 VAL 39 2HG2 VAL 39 -10.485 -4.697 -0.915 289 H PHE 40 H PHE 40 -11.763 -9.017 -2.260 290 HA PHE 40 HA PHE 40 -14.494 -8.357 -2.211 291 HB2 PHE 40 2HB PHE 40 -13.580 -10.672 -2.645 292 HB3 PHE 40 1HB PHE 40 -13.228 -10.794 -0.926 293 HD1 PHE 40 2HD PHE 40 -15.896 -10.506 -3.420 294 HD2 PHE 40 1HD PHE 40 -14.962 -11.280 0.652 295 HE1 PHE 40 2HE PHE 40 -18.194 -11.282 -3.050 296 HE2 PHE 40 1HE PHE 40 -17.264 -12.055 1.032 297 HZ PHE 40 HZ PHE 40 -18.881 -12.051 -0.829 298 HA PRO 41 HA PRO 41 -16.217 -8.072 -1.542 299 HB2 PRO 41 2HB PRO 41 -18.248 -7.317 -0.027 300 HB3 PRO 41 1HB PRO 41 -17.555 -8.937 0.130 301 HG2 PRO 41 2HG PRO 41 -17.421 -6.663 2.001 302 HG3 PRO 41 1HG PRO 41 -17.144 -8.381 2.312 303 HD2 PRO 41 2HD PRO 41 -15.191 -6.272 1.768 304 HD3 PRO 41 1HD PRO 41 -14.909 -7.933 2.330 305 H ALA 42 H ALA 42 -14.466 -5.512 -0.623 306 HA ALA 42 HA ALA 42 -16.144 -3.537 -1.868 307 HB1 ALA 42 1HB ALA 42 -16.184 -2.005 0.028 308 HB2 ALA 42 2HB ALA 42 -15.428 -3.236 1.042 309 HB3 ALA 42 3HB ALA 42 -17.046 -3.500 0.391 310 H HIS 43 H HIS 43 -15.038 -1.437 -2.021 311 HA HIS 43 HA HIS 43 -12.299 -1.733 -2.745 312 HB2 HIS 43 2HB HIS 43 -14.001 0.765 -2.476 313 HB3 HIS 43 1HB HIS 43 -12.388 0.729 -3.162 314 HD1 HIS 43 1HD HIS 43 -15.946 -0.016 -3.948 315 HD2 HIS 43 2HD HIS 43 -12.214 -0.399 -5.724 316 HE1 HIS 43 1HE HIS 43 -16.385 -0.499 -6.394 317 H LYS 44 H LYS 44 -10.715 -1.804 -1.346 318 HA LYS 44 HA LYS 44 -10.779 -0.067 1.033 319 HB2 LYS 44 2HB LYS 44 -9.789 -2.924 0.868 320 HB3 LYS 44 1HB LYS 44 -9.664 -1.878 2.277 321 HG2 LYS 44 2HG LYS 44 -12.056 -1.840 2.522 322 HG3 LYS 44 1HG LYS 44 -12.258 -2.743 1.020 323 HD2 LYS 44 2HD LYS 44 -11.070 -4.640 2.024 324 HD3 LYS 44 1HD LYS 44 -10.907 -3.729 3.525 325 HE2 LYS 44 2HE LYS 44 -13.519 -4.494 2.222 326 HE3 LYS 44 1HE LYS 44 -12.784 -5.326 3.590 327 HZ1 LYS 44 3HZ LYS 44 -12.949 -3.296 4.859 328 HZ2 LYS 44 1HZ LYS 44 -14.462 -3.800 4.326 329 HZ3 LYS 44 2HZ LYS 44 -13.695 -2.490 3.582 330 H CYS 45 H CYS 45 -8.657 0.716 1.611 331 HA CYS 45 HA CYS 45 -6.940 0.811 -0.706 332 HB2 CYS 45 2HB CYS 45 -7.351 2.838 0.748 333 HB3 CYS 45 1HB CYS 45 -6.380 2.043 1.989 334 H ILE 46 H ILE 46 -5.458 -0.484 -1.137 335 HA ILE 46 HA ILE 46 -4.396 -2.116 1.047 336 HB ILE 46 HB ILE 46 -4.421 -2.885 -1.891 337 HG12 ILE 46 2HG1 ILE 46 -6.776 -2.656 -1.177 338 HG13 ILE 46 1HG1 ILE 46 -6.310 -4.331 -1.479 339 HG21 ILE 46 1HG2 ILE 46 -2.833 -4.081 -0.546 340 HG22 ILE 46 2HG2 ILE 46 -4.212 -5.168 -0.895 341 HG23 ILE 46 3HG2 ILE 46 -4.064 -4.400 0.667 342 HD11 ILE 46 3HD1 ILE 46 -6.583 -3.051 1.239 343 HD12 ILE 46 1HD1 ILE 46 -6.145 -4.729 0.910 344 HD13 ILE 46 2HD1 ILE 46 -7.751 -4.138 0.479 345 H CYS 47 H CYS 47 -2.196 -2.154 1.222 346 HA CYS 47 HA CYS 47 -0.699 -0.220 -0.295 347 HB2 CYS 47 2HB CYS 47 0.131 -2.079 1.952 348 HB3 CYS 47 1HB CYS 47 1.103 -0.768 1.297 349 H TYR 48 H TYR 48 0.856 -0.746 -1.770 350 HA TYR 48 HA TYR 48 1.019 -3.582 -2.529 351 HB2 TYR 48 2HB TYR 48 1.176 -1.076 -4.162 352 HB3 TYR 48 1HB TYR 48 1.632 -2.654 -4.791 353 HD1 TYR 48 1HD TYR 48 -1.171 -0.536 -3.650 354 HD2 TYR 48 2HD TYR 48 -0.070 -4.280 -5.364 355 HE1 TYR 48 1HE TYR 48 -3.504 -0.949 -4.257 356 HE2 TYR 48 2HE TYR 48 -2.376 -4.692 -5.971 357 HH TYR 48 HH TYR 48 -4.787 -2.276 -5.810 358 H PHE 49 H PHE 49 2.914 -4.484 -2.264 359 HA PHE 49 HA PHE 49 5.244 -2.763 -1.934 360 HB2 PHE 49 2HB PHE 49 4.613 -5.539 -0.945 361 HB3 PHE 49 1HB PHE 49 6.242 -4.876 -0.903 362 HD1 PHE 49 2HD PHE 49 2.787 -4.491 0.468 363 HD2 PHE 49 1HD PHE 49 6.887 -3.297 0.706 364 HE1 PHE 49 2HE PHE 49 2.356 -3.374 2.587 365 HE2 PHE 49 1HE PHE 49 6.423 -2.195 2.843 366 HZ PHE 49 HZ PHE 49 4.159 -2.246 3.781 367 HA PRO 50 HA PRO 50 6.774 -4.311 -5.708 368 HB2 PRO 50 2HB PRO 50 9.339 -3.504 -5.539 369 HB3 PRO 50 1HB PRO 50 8.004 -2.368 -5.747 370 HG2 PRO 50 2HG PRO 50 9.582 -3.005 -3.309 371 HG3 PRO 50 1HG PRO 50 8.863 -1.470 -3.814 372 HD2 PRO 50 2HD PRO 50 7.759 -3.237 -1.931 373 HD3 PRO 50 1HD PRO 50 6.908 -1.924 -2.756 374 H CYS 51 H CYS 51 6.952 -6.372 -6.013 375 HA CYS 51 HA CYS 51 8.963 -7.933 -4.593 376 HB2 CYS 51 2HB CYS 51 6.585 -8.816 -6.240 377 HB3 CYS 51 1HB CYS 51 7.700 -9.895 -5.411 Start of MODEL 18 1 H1 GLN 1 1HT GLN 1 9.215 -4.698 -12.978 2 H2 GLN 1 2HT GLN 1 10.499 -3.806 -12.386 3 H3 GLN 1 3HT GLN 1 8.991 -3.079 -12.617 4 HA GLN 1 HA GLN 1 9.597 -5.226 -10.681 5 HB2 GLN 1 2HB GLN 1 8.968 -2.294 -10.301 6 HB3 GLN 1 1HB GLN 1 9.012 -3.472 -9.002 7 HG2 GLN 1 2HG GLN 1 11.358 -3.827 -9.324 8 HG3 GLN 1 1HG GLN 1 11.362 -2.809 -10.765 9 HE21 GLN 1 1HE2 GLN 1 12.885 -1.453 -9.875 10 HE22 GLN 1 2HE2 GLN 1 12.532 -0.312 -8.635 11 H LYS 2 H LYS 2 7.869 -6.305 -9.938 12 HA LYS 2 HA LYS 2 5.237 -5.573 -10.932 13 HB2 LYS 2 2HB LYS 2 6.185 -7.911 -9.255 14 HB3 LYS 2 1HB LYS 2 4.543 -7.689 -9.821 15 HG2 LYS 2 2HG LYS 2 5.299 -7.951 -12.125 16 HG3 LYS 2 1HG LYS 2 6.966 -8.118 -11.557 17 HD2 LYS 2 2HD LYS 2 6.353 -10.111 -10.286 18 HD3 LYS 2 1HD LYS 2 4.677 -9.936 -10.794 19 HE2 LYS 2 2HE LYS 2 7.015 -10.420 -12.640 20 HE3 LYS 2 1HE LYS 2 5.910 -11.662 -12.067 21 HZ1 LYS 2 3HZ LYS 2 5.246 -10.977 -14.230 22 HZ2 LYS 2 1HZ LYS 2 5.194 -9.344 -13.806 23 HZ3 LYS 2 2HZ LYS 2 4.106 -10.429 -13.139 24 H LEU 3 H LEU 3 3.467 -5.781 -9.185 25 HA LEU 3 HA LEU 3 4.425 -4.605 -6.694 26 HB2 LEU 3 2HB LEU 3 1.954 -3.902 -8.255 27 HB3 LEU 3 1HB LEU 3 2.253 -3.370 -6.620 28 HG LEU 3 HG LEU 3 3.956 -2.644 -9.005 29 HD11 LEU 3 1HD1 LEU 3 1.768 -1.600 -9.126 30 HD12 LEU 3 2HD1 LEU 3 2.998 -0.401 -8.719 31 HD13 LEU 3 3HD1 LEU 3 1.929 -1.028 -7.465 32 HD21 LEU 3 3HD2 LEU 3 5.254 -2.674 -6.942 33 HD22 LEU 3 1HD2 LEU 3 4.035 -1.679 -6.142 34 HD23 LEU 3 2HD2 LEU 3 4.982 -1.015 -7.470 35 H CYS 4 H CYS 4 4.118 -5.919 -5.169 36 HA CYS 4 HA CYS 4 1.965 -7.898 -5.296 37 HB2 CYS 4 2HB CYS 4 4.344 -7.704 -3.427 38 HB3 CYS 4 1HB CYS 4 3.210 -9.049 -3.525 39 H GLN 5 H GLN 5 0.182 -7.577 -4.084 40 HA GLN 5 HA GLN 5 0.248 -5.265 -2.385 41 HB2 GLN 5 2HB GLN 5 -2.229 -5.386 -2.350 42 HB3 GLN 5 1HB GLN 5 -1.566 -5.273 -3.957 43 HG2 GLN 5 2HG GLN 5 -3.308 -6.767 -4.199 44 HG3 GLN 5 1HG GLN 5 -1.917 -7.826 -4.057 45 HE21 GLN 5 1HE2 GLN 5 -4.794 -6.662 -2.557 46 HE22 GLN 5 2HE2 GLN 5 -4.901 -7.842 -1.309 47 H ARG 6 H ARG 6 -0.293 -5.158 -0.299 48 HA ARG 6 HA ARG 6 -0.621 -7.600 1.222 49 HB2 ARG 6 2HB ARG 6 1.783 -7.385 1.027 50 HB3 ARG 6 1HB ARG 6 1.708 -5.693 1.476 51 HG2 ARG 6 2HG ARG 6 0.972 -6.325 3.717 52 HG3 ARG 6 1HG ARG 6 1.039 -8.024 3.256 53 HD2 ARG 6 2HD ARG 6 3.426 -7.864 2.882 54 HD3 ARG 6 1HD ARG 6 3.391 -6.132 3.224 55 HE ARG 6 HE ARG 6 2.287 -7.368 5.403 56 HH11 ARG 6 1HH1 ARG 6 5.473 -7.375 3.847 57 HH12 ARG 6 2HH1 ARG 6 6.309 -7.759 5.276 58 HH21 ARG 6 1HH2 ARG 6 3.424 -7.861 7.332 59 HH22 ARG 6 2HH2 ARG 6 5.121 -8.051 7.305 60 HA PRO 7 HA PRO 7 -3.101 -4.456 3.417 61 HB2 PRO 7 2HB PRO 7 -3.727 -6.703 5.214 62 HB3 PRO 7 1HB PRO 7 -4.831 -5.737 4.232 63 HG2 PRO 7 2HG PRO 7 -4.292 -8.308 3.647 64 HG3 PRO 7 1HG PRO 7 -4.597 -7.100 2.391 65 HD2 PRO 7 2HD PRO 7 -1.993 -8.224 3.342 66 HD3 PRO 7 1HD PRO 7 -2.546 -7.876 1.685 67 H SER 8 H SER 8 -2.844 -3.493 5.552 68 HA SER 8 HA SER 8 -0.823 -4.643 7.246 69 HB2 SER 8 2HB SER 8 0.375 -3.275 5.508 70 HB3 SER 8 1HB SER 8 -0.531 -1.870 6.061 71 HG SER 8 HG SER 8 1.325 -1.789 7.092 72 H GLY 9 H GLY 9 -0.721 -3.422 9.287 73 HA2 GLY 9 2HA GLY 9 -3.382 -2.733 10.152 74 HA3 GLY 9 1HA GLY 9 -1.944 -2.817 11.160 75 H THR 10 H THR 10 -0.997 -0.966 8.706 76 HA THR 10 HA THR 10 -1.186 1.453 10.140 77 HB THR 10 HB THR 10 -0.164 2.330 7.976 78 HG1 THR 10 1HG THR 10 0.643 0.360 6.731 79 HG21 THR 10 3HG2 THR 10 1.222 1.609 9.874 80 HG22 THR 10 1HG2 THR 10 1.960 1.130 8.339 81 HG23 THR 10 2HG2 THR 10 1.106 -0.063 9.310 82 H TRP 11 H TRP 11 -2.332 0.442 7.024 83 HA TRP 11 HA TRP 11 -4.408 2.248 6.594 84 HB2 TRP 11 2HB TRP 11 -4.082 1.000 4.689 85 HB3 TRP 11 1HB TRP 11 -3.763 -0.478 5.586 86 HD1 TRP 11 HD TRP 11 -6.855 1.664 4.492 87 HE1 TRP 11 1HE TRP 11 -8.891 0.034 4.355 88 HE3 TRP 11 3HE TRP 11 -4.596 -2.617 6.081 89 HZ2 TRP 11 2HZ TRP 11 -9.388 -2.717 4.813 90 HZ3 TRP 11 3HZ TRP 11 -5.895 -4.699 6.185 91 HH2 TRP 11 HH TRP 11 -8.246 -4.735 5.563 92 H SER 12 H SER 12 -6.559 2.336 7.119 93 HA SER 12 HA SER 12 -7.846 0.231 8.527 94 HB2 SER 12 2HB SER 12 -6.719 1.317 10.393 95 HB3 SER 12 1HB SER 12 -7.299 2.891 9.858 96 HG SER 12 HG SER 12 -8.652 0.810 11.130 97 H GLY 13 H GLY 13 -9.980 0.289 8.065 98 HA2 GLY 13 2HA GLY 13 -12.073 1.282 7.724 99 HA3 GLY 13 1HA GLY 13 -11.275 2.812 7.407 100 H VAL 14 H VAL 14 -12.849 2.872 5.702 101 HA VAL 14 HA VAL 14 -12.472 1.163 3.393 102 HB VAL 14 HB VAL 14 -14.221 3.634 3.761 103 HG11 VAL 14 1HG1 VAL 14 -14.326 1.507 1.619 104 HG12 VAL 14 2HG1 VAL 14 -13.794 3.173 1.399 105 HG13 VAL 14 3HG1 VAL 14 -15.476 2.832 1.810 106 HG21 VAL 14 3HG2 VAL 14 -14.838 1.842 5.300 107 HG22 VAL 14 1HG2 VAL 14 -14.964 0.724 3.945 108 HG23 VAL 14 2HG2 VAL 14 -16.078 2.088 4.069 109 H CYS 15 H CYS 15 -11.670 1.965 1.394 110 HA CYS 15 HA CYS 15 -9.730 4.106 1.763 111 HB2 CYS 15 2HB CYS 15 -9.013 1.922 0.816 112 HB3 CYS 15 1HB CYS 15 -10.098 2.193 -0.540 113 H GLY 16 H GLY 16 -10.036 6.018 0.904 114 HA2 GLY 16 2HA GLY 16 -12.094 6.305 -1.189 115 HA3 GLY 16 1HA GLY 16 -11.843 7.501 0.082 116 H ASN 17 H ASN 17 -9.114 7.563 0.171 117 HA ASN 17 HA ASN 17 -8.548 8.828 -2.401 118 HB2 ASN 17 2HB ASN 17 -7.501 9.497 0.365 119 HB3 ASN 17 1HB ASN 17 -6.875 10.219 -1.107 120 HD21 ASN 17 1HD2 ASN 17 -7.460 12.289 -0.428 121 HD22 ASN 17 2HD2 ASN 17 -9.097 12.823 -0.382 122 H ASN 18 H ASN 18 -7.464 7.486 -3.565 123 HA ASN 18 HA ASN 18 -5.897 5.289 -2.872 124 HB2 ASN 18 2HB ASN 18 -5.724 7.046 -5.335 125 HB3 ASN 18 1HB ASN 18 -4.909 5.503 -5.166 126 HD21 ASN 18 1HD2 ASN 18 -6.023 3.676 -5.556 127 HD22 ASN 18 2HD2 ASN 18 -7.673 3.612 -6.049 128 H ASN 19 H ASN 19 -4.854 8.526 -3.791 129 HA ASN 19 HA ASN 19 -2.095 8.003 -3.637 130 HB2 ASN 19 2HB ASN 19 -3.589 10.630 -3.625 131 HB3 ASN 19 1HB ASN 19 -1.845 10.484 -3.771 132 HD21 ASN 19 1HD2 ASN 19 -0.973 9.727 -5.685 133 HD22 ASN 19 2HD2 ASN 19 -1.902 9.562 -7.128 134 H ALA 20 H ALA 20 -4.410 9.093 -1.336 135 HA ALA 20 HA ALA 20 -2.599 10.154 0.573 136 HB1 ALA 20 1HB ALA 20 -4.976 10.717 0.580 137 HB2 ALA 20 2HB ALA 20 -4.463 10.054 2.133 138 HB3 ALA 20 3HB ALA 20 -5.364 9.051 1.002 139 H CYS 21 H CYS 21 -4.193 6.951 0.329 140 HA CYS 21 HA CYS 21 -2.783 6.109 2.664 141 HB2 CYS 21 2HB CYS 21 -3.823 3.911 2.299 142 HB3 CYS 21 1HB CYS 21 -5.004 5.212 2.258 143 H LYS 22 H LYS 22 -2.330 5.893 -0.777 144 HA LYS 22 HA LYS 22 -0.277 4.042 -0.981 145 HB2 LYS 22 2HB LYS 22 -1.308 5.235 -2.901 146 HB3 LYS 22 1HB LYS 22 -0.524 6.716 -2.379 147 HG2 LYS 22 2HG LYS 22 1.658 5.778 -2.869 148 HG3 LYS 22 1HG LYS 22 0.917 4.223 -3.261 149 HD2 LYS 22 2HD LYS 22 1.415 5.356 -5.310 150 HD3 LYS 22 1HD LYS 22 -0.332 5.341 -5.096 151 HE2 LYS 22 2HE LYS 22 0.205 7.498 -5.873 152 HE3 LYS 22 1HE LYS 22 -0.089 7.684 -4.155 153 HZ1 LYS 22 3HZ LYS 22 2.329 7.730 -3.777 154 HZ2 LYS 22 1HZ LYS 22 1.865 8.916 -4.868 155 HZ3 LYS 22 2HZ LYS 22 2.599 7.535 -5.433 156 H ASN 23 H ASN 23 -0.029 7.561 -0.471 157 HA ASN 23 HA ASN 23 2.680 7.734 0.019 158 HB2 ASN 23 2HB ASN 23 1.134 9.567 -0.546 159 HB3 ASN 23 1HB ASN 23 0.383 9.400 1.031 160 HD21 ASN 23 1HD2 ASN 23 0.843 11.447 1.600 161 HD22 ASN 23 2HD2 ASN 23 2.429 11.961 1.985 162 H GLN 24 H GLN 24 -0.084 7.163 2.157 163 HA GLN 24 HA GLN 24 1.236 7.330 4.609 164 HB2 GLN 24 2HB GLN 24 -1.219 7.270 4.386 165 HB3 GLN 24 1HB GLN 24 -1.116 5.585 3.891 166 HG2 GLN 24 2HG GLN 24 -0.070 5.062 6.064 167 HG3 GLN 24 1HG GLN 24 -0.356 6.726 6.562 168 HE21 GLN 24 1HE2 GLN 24 -1.299 4.273 7.644 169 HE22 GLN 24 2HE2 GLN 24 -3.040 4.359 7.650 170 H CYS 25 H CYS 25 0.708 4.496 2.465 171 HA CYS 25 HA CYS 25 1.865 2.598 4.206 172 HB2 CYS 25 2HB CYS 25 1.653 2.602 1.176 173 HB3 CYS 25 1HB CYS 25 2.148 1.200 2.125 174 H ILE 26 H ILE 26 3.107 4.532 1.602 175 HA ILE 26 HA ILE 26 5.748 3.626 1.532 176 HB ILE 26 HB ILE 26 4.546 6.311 0.806 177 HG12 ILE 26 2HG1 ILE 26 5.342 4.046 -1.004 178 HG13 ILE 26 1HG1 ILE 26 3.745 4.148 -0.279 179 HG21 ILE 26 1HG2 ILE 26 6.978 6.500 1.117 180 HG22 ILE 26 2HG2 ILE 26 6.528 6.648 -0.582 181 HG23 ILE 26 3HG2 ILE 26 7.218 5.139 0.020 182 HD11 ILE 26 3HD1 ILE 26 3.794 4.988 -2.538 183 HD12 ILE 26 1HD1 ILE 26 4.968 6.236 -2.059 184 HD13 ILE 26 2HD1 ILE 26 3.335 6.192 -1.338 185 H ARG 27 H ARG 27 4.162 5.977 3.570 186 HA ARG 27 HA ARG 27 6.653 6.758 4.749 187 HB2 ARG 27 2HB ARG 27 3.849 7.620 5.251 188 HB3 ARG 27 1HB ARG 27 5.182 8.125 6.288 189 HG2 ARG 27 2HG ARG 27 6.333 9.071 4.389 190 HG3 ARG 27 1HG ARG 27 5.038 8.512 3.328 191 HD2 ARG 27 2HD ARG 27 3.489 9.917 4.390 192 HD3 ARG 27 1HD ARG 27 4.668 10.432 5.603 193 HE ARG 27 HE ARG 27 5.745 10.933 3.107 194 HH11 ARG 27 1HH1 ARG 27 2.931 12.083 4.899 195 HH12 ARG 27 2HH1 ARG 27 3.055 13.682 4.380 196 HH21 ARG 27 1HH2 ARG 27 5.900 13.135 2.319 197 HH22 ARG 27 2HH2 ARG 27 4.792 14.302 2.854 198 H LEU 28 H LEU 28 4.487 4.216 5.372 199 HA LEU 28 HA LEU 28 5.472 4.184 8.112 200 HB2 LEU 28 2HB LEU 28 2.896 2.992 7.040 201 HB3 LEU 28 1HB LEU 28 3.485 2.752 8.666 202 HG LEU 28 HG LEU 28 2.734 5.432 7.472 203 HD11 LEU 28 1HD1 LEU 28 1.315 3.756 9.508 204 HD12 LEU 28 2HD1 LEU 28 0.795 4.093 7.852 205 HD13 LEU 28 3HD1 LEU 28 0.886 5.398 9.028 206 HD21 LEU 28 3HD2 LEU 28 3.622 4.700 10.261 207 HD22 LEU 28 1HD2 LEU 28 2.993 6.270 9.765 208 HD23 LEU 28 2HD2 LEU 28 4.510 5.690 9.100 209 H GLU 29 H GLU 29 4.523 1.815 5.651 210 HA GLU 29 HA GLU 29 6.656 0.134 6.735 211 HB2 GLU 29 2HB GLU 29 5.639 -1.654 5.149 212 HB3 GLU 29 1HB GLU 29 4.825 -1.283 6.650 213 HG2 GLU 29 2HG GLU 29 4.019 -0.036 4.029 214 HG3 GLU 29 1HG GLU 29 3.372 -1.580 4.606 215 H LYS 30 H LYS 30 6.275 2.331 4.492 216 HA LYS 30 HA LYS 30 7.572 3.128 2.848 217 HB2 LYS 30 2HB LYS 30 9.557 1.033 3.772 218 HB3 LYS 30 1HB LYS 30 9.918 2.285 2.594 219 HG2 LYS 30 2HG LYS 30 9.415 3.991 4.324 220 HG3 LYS 30 1HG LYS 30 9.186 2.691 5.488 221 HD2 LYS 30 2HD LYS 30 11.488 1.947 5.144 222 HD3 LYS 30 1HD LYS 30 11.732 3.217 3.949 223 HE2 LYS 30 2HE LYS 30 11.124 3.641 6.887 224 HE3 LYS 30 1HE LYS 30 12.694 3.809 6.122 225 HZ1 LYS 30 3HZ LYS 30 11.893 5.669 4.856 226 HZ2 LYS 30 1HZ LYS 30 11.568 5.936 6.472 227 HZ3 LYS 30 2HZ LYS 30 10.329 5.486 5.438 228 H ALA 31 H ALA 31 5.607 1.579 2.157 229 HA ALA 31 HA ALA 31 6.309 -0.476 0.317 230 HB1 ALA 31 1HB ALA 31 4.101 -0.377 1.385 231 HB2 ALA 31 2HB ALA 31 3.961 -0.356 -0.374 232 HB3 ALA 31 3HB ALA 31 3.765 1.136 0.544 233 H ARG 32 H ARG 32 5.255 -0.085 -2.048 234 HA ARG 32 HA ARG 32 6.694 2.277 -3.005 235 HB2 ARG 32 2HB ARG 32 7.447 0.059 -3.836 236 HB3 ARG 32 1HB ARG 32 5.866 -0.179 -4.571 237 HG2 ARG 32 2HG ARG 32 7.479 0.510 -6.215 238 HG3 ARG 32 1HG ARG 32 6.271 1.783 -5.995 239 HD2 ARG 32 2HD ARG 32 8.503 2.755 -6.119 240 HD3 ARG 32 1HD ARG 32 7.838 2.993 -4.511 241 HE ARG 32 HE ARG 32 9.830 0.943 -5.223 242 HH11 ARG 32 1HH1 ARG 32 8.530 3.231 -2.817 243 HH12 ARG 32 2HH1 ARG 32 9.718 2.905 -1.668 244 HH21 ARG 32 1HH2 ARG 32 11.490 0.527 -3.596 245 HH22 ARG 32 2HH2 ARG 32 11.407 1.351 -2.104 246 H HIS 33 H HIS 33 3.647 0.641 -2.924 247 HA HIS 33 HA HIS 33 2.358 2.940 -4.065 248 HB2 HIS 33 2HB HIS 33 2.901 1.563 -6.008 249 HB3 HIS 33 1HB HIS 33 2.210 0.141 -5.298 250 HD1 HIS 33 1HD HIS 33 1.192 3.496 -6.750 251 HD2 HIS 33 2HD HIS 33 -0.415 -0.239 -5.899 252 HE1 HIS 33 1HE HIS 33 -1.107 3.479 -7.774 253 H GLY 34 H GLY 34 -0.141 2.488 -3.859 254 HA2 GLY 34 2HA GLY 34 -1.085 0.557 -2.022 255 HA3 GLY 34 1HA GLY 34 -0.869 2.122 -1.245 256 H SER 35 H SER 35 -3.308 0.521 -2.289 257 HA SER 35 HA SER 35 -4.671 2.851 -3.255 258 HB2 SER 35 2HB SER 35 -4.146 0.612 -5.189 259 HB3 SER 35 1HB SER 35 -5.474 1.756 -5.392 260 HG SER 35 HG SER 35 -3.007 2.813 -4.825 261 H CYS 36 H CYS 36 -6.897 2.565 -3.720 262 HA CYS 36 HA CYS 36 -8.272 0.977 -1.869 263 HB2 CYS 36 2HB CYS 36 -9.326 2.408 -4.311 264 HB3 CYS 36 1HB CYS 36 -10.234 1.987 -2.871 265 H ASN 37 H ASN 37 -8.097 -1.180 -2.199 266 HA ASN 37 HA ASN 37 -8.507 -2.333 -4.855 267 HB2 ASN 37 2HB ASN 37 -6.555 -3.112 -3.554 268 HB3 ASN 37 1HB ASN 37 -7.619 -3.558 -2.228 269 HD21 ASN 37 1HD2 ASN 37 -8.757 -5.491 -2.343 270 HD22 ASN 37 2HD2 ASN 37 -8.523 -6.623 -3.627 271 H TYR 38 H TYR 38 -10.271 -3.736 -5.229 272 HA TYR 38 HA TYR 38 -12.401 -3.284 -3.373 273 HB2 TYR 38 2HB TYR 38 -13.097 -2.963 -5.628 274 HB3 TYR 38 1HB TYR 38 -12.407 -4.499 -6.140 275 HD1 TYR 38 1HD TYR 38 -15.031 -3.125 -3.837 276 HD2 TYR 38 2HD TYR 38 -13.756 -6.372 -6.268 277 HE1 TYR 38 1HE TYR 38 -17.138 -4.294 -3.381 278 HE2 TYR 38 2HE TYR 38 -15.842 -7.537 -5.835 279 HH TYR 38 HH TYR 38 -17.538 -7.585 -4.097 280 H VAL 39 H VAL 39 -12.357 -4.449 -1.691 281 HA VAL 39 HA VAL 39 -12.237 -7.343 -2.022 282 HB VAL 39 HB VAL 39 -11.942 -7.484 0.438 283 HG11 VAL 39 1HG1 VAL 39 -9.949 -5.632 -0.845 284 HG12 VAL 39 2HG1 VAL 39 -9.931 -7.395 -0.903 285 HG13 VAL 39 3HG1 VAL 39 -9.679 -6.557 0.630 286 HG21 VAL 39 3HG2 VAL 39 -11.508 -5.461 1.785 287 HG22 VAL 39 1HG2 VAL 39 -13.139 -5.469 1.110 288 HG23 VAL 39 2HG2 VAL 39 -11.889 -4.465 0.380 289 H PHE 40 H PHE 40 -13.994 -8.450 -0.784 290 HA PHE 40 HA PHE 40 -16.372 -7.143 -1.446 291 HB2 PHE 40 2HB PHE 40 -16.174 -9.595 -1.585 292 HB3 PHE 40 1HB PHE 40 -15.988 -9.635 0.165 293 HD1 PHE 40 2HD PHE 40 -18.408 -8.620 -2.462 294 HD2 PHE 40 1HD PHE 40 -17.817 -9.956 1.535 295 HE1 PHE 40 2HE PHE 40 -20.839 -8.827 -2.166 296 HE2 PHE 40 1HE PHE 40 -20.239 -10.168 1.832 297 HZ PHE 40 HZ PHE 40 -21.753 -9.602 -0.015 298 HA PRO 41 HA PRO 41 -17.860 -6.165 -1.256 299 HB2 PRO 41 2HB PRO 41 -19.978 -4.854 -0.360 300 HB3 PRO 41 1HB PRO 41 -19.800 -6.591 -0.085 301 HG2 PRO 41 2HG PRO 41 -19.630 -4.381 1.856 302 HG3 PRO 41 1HG PRO 41 -19.881 -6.109 2.148 303 HD2 PRO 41 2HD PRO 41 -17.390 -4.556 2.220 304 HD3 PRO 41 1HD PRO 41 -17.702 -6.197 2.830 305 H ALA 42 H ALA 42 -15.781 -4.249 0.143 306 HA ALA 42 HA ALA 42 -16.585 -1.786 -1.165 307 HB1 ALA 42 1HB ALA 42 -16.158 -0.425 0.824 308 HB2 ALA 42 2HB ALA 42 -15.900 -1.894 1.769 309 HB3 ALA 42 3HB ALA 42 -17.488 -1.554 1.088 310 H HIS 43 H HIS 43 -14.816 -0.247 -1.278 311 HA HIS 43 HA HIS 43 -12.361 -1.577 -1.863 312 HB2 HIS 43 2HB HIS 43 -13.183 1.318 -2.046 313 HB3 HIS 43 1HB HIS 43 -11.575 0.724 -2.444 314 HD1 HIS 43 1HD HIS 43 -15.091 0.796 -3.749 315 HD2 HIS 43 2HD HIS 43 -11.358 -0.695 -4.797 316 HE1 HIS 43 1HE HIS 43 -15.273 0.097 -6.166 317 H LYS 44 H LYS 44 -10.755 -1.881 -0.583 318 HA LYS 44 HA LYS 44 -10.340 -0.081 1.694 319 HB2 LYS 44 2HB LYS 44 -10.209 -3.076 1.563 320 HB3 LYS 44 1HB LYS 44 -9.120 -2.232 2.647 321 HG2 LYS 44 2HG LYS 44 -11.072 -2.972 3.863 322 HG3 LYS 44 1HG LYS 44 -11.068 -1.213 3.780 323 HD2 LYS 44 2HD LYS 44 -12.716 -1.415 1.912 324 HD3 LYS 44 1HD LYS 44 -12.754 -3.154 2.205 325 HE2 LYS 44 2HE LYS 44 -13.494 -0.993 4.183 326 HE3 LYS 44 1HE LYS 44 -14.617 -2.048 3.336 327 HZ1 LYS 44 3HZ LYS 44 -14.240 -2.817 5.573 328 HZ2 LYS 44 1HZ LYS 44 -12.584 -2.906 5.335 329 HZ3 LYS 44 2HZ LYS 44 -13.619 -3.942 4.508 330 H CYS 45 H CYS 45 -7.963 0.164 2.282 331 HA CYS 45 HA CYS 45 -6.619 0.277 -0.283 332 HB2 CYS 45 2HB CYS 45 -6.760 2.361 1.111 333 HB3 CYS 45 1HB CYS 45 -5.720 1.568 2.293 334 H ILE 46 H ILE 46 -5.048 -0.956 -0.773 335 HA ILE 46 HA ILE 46 -3.855 -2.569 1.358 336 HB ILE 46 HB ILE 46 -4.204 -3.353 -1.568 337 HG12 ILE 46 2HG1 ILE 46 -6.407 -3.233 -0.463 338 HG13 ILE 46 1HG1 ILE 46 -5.972 -4.893 -0.850 339 HG21 ILE 46 1HG2 ILE 46 -3.394 -4.947 0.848 340 HG22 ILE 46 2HG2 ILE 46 -2.324 -4.421 -0.448 341 HG23 ILE 46 3HG2 ILE 46 -3.609 -5.593 -0.778 342 HD11 ILE 46 3HD1 ILE 46 -5.833 -3.588 1.869 343 HD12 ILE 46 1HD1 ILE 46 -5.358 -5.248 1.508 344 HD13 ILE 46 2HD1 ILE 46 -7.039 -4.754 1.323 345 H CYS 47 H CYS 47 -1.559 -2.663 1.323 346 HA CYS 47 HA CYS 47 -0.373 -0.502 -0.195 347 HB2 CYS 47 2HB CYS 47 0.847 -2.298 1.924 348 HB3 CYS 47 1HB CYS 47 1.551 -0.821 1.279 349 H TYR 48 H TYR 48 1.242 -0.837 -1.697 350 HA TYR 48 HA TYR 48 1.570 -3.623 -2.578 351 HB2 TYR 48 2HB TYR 48 1.452 -1.065 -4.118 352 HB3 TYR 48 1HB TYR 48 2.021 -2.565 -4.847 353 HD1 TYR 48 1HD TYR 48 -0.903 -1.009 -3.150 354 HD2 TYR 48 2HD TYR 48 0.402 -3.945 -5.928 355 HE1 TYR 48 1HE TYR 48 -3.218 -1.405 -3.799 356 HE2 TYR 48 2HE TYR 48 -1.914 -4.362 -6.582 357 HH TYR 48 HH TYR 48 -4.192 -4.057 -5.643 358 H PHE 49 H PHE 49 3.525 -4.362 -2.643 359 HA PHE 49 HA PHE 49 5.780 -2.529 -2.279 360 HB2 PHE 49 2HB PHE 49 5.422 -5.447 -1.533 361 HB3 PHE 49 1HB PHE 49 6.947 -4.583 -1.393 362 HD1 PHE 49 1HD PHE 49 3.554 -4.942 -0.037 363 HD2 PHE 49 2HD PHE 49 7.313 -2.994 0.352 364 HE1 PHE 49 1HE PHE 49 2.923 -4.160 2.216 365 HE2 PHE 49 2HE PHE 49 6.690 -2.221 2.587 366 HZ PHE 49 HZ PHE 49 4.493 -2.807 3.524 367 HA PRO 50 HA PRO 50 7.088 -3.856 -6.243 368 HB2 PRO 50 2HB PRO 50 9.763 -3.409 -6.110 369 HB3 PRO 50 1HB PRO 50 8.578 -2.108 -6.238 370 HG2 PRO 50 2HG PRO 50 10.149 -3.006 -3.895 371 HG3 PRO 50 1HG PRO 50 9.510 -1.403 -4.274 372 HD2 PRO 50 2HD PRO 50 8.401 -3.259 -2.471 373 HD3 PRO 50 1HD PRO 50 7.615 -1.800 -3.086 374 H CYS 51 H CYS 51 7.725 -5.650 -7.242 375 HA CYS 51 HA CYS 51 9.338 -7.575 -5.780 376 HB2 CYS 51 2HB CYS 51 6.783 -8.146 -7.309 377 HB3 CYS 51 1HB CYS 51 7.882 -9.393 -6.725 Start of MODEL 19 1 H1 GLN 1 1HT GLN 1 6.675 -3.993 -13.807 2 H2 GLN 1 2HT GLN 1 7.167 -5.593 -13.876 3 H3 GLN 1 3HT GLN 1 8.272 -4.367 -14.213 4 HA GLN 1 HA GLN 1 8.586 -5.317 -12.019 5 HB2 GLN 1 2HB GLN 1 9.134 -2.935 -12.354 6 HB3 GLN 1 1HB GLN 1 7.471 -2.494 -11.996 7 HG2 GLN 1 2HG GLN 1 8.977 -2.080 -10.103 8 HG3 GLN 1 1HG GLN 1 7.719 -3.253 -9.713 9 HE21 GLN 1 1HE2 GLN 1 8.833 -4.213 -8.118 10 HE22 GLN 1 2HE2 GLN 1 10.216 -5.218 -8.357 11 H LYS 2 H LYS 2 7.543 -6.600 -10.668 12 HA LYS 2 HA LYS 2 4.673 -6.269 -10.347 13 HB2 LYS 2 2HB LYS 2 6.530 -8.492 -9.533 14 HB3 LYS 2 1HB LYS 2 4.800 -8.485 -9.241 15 HG2 LYS 2 2HG LYS 2 4.400 -8.446 -11.657 16 HG3 LYS 2 1HG LYS 2 6.145 -8.474 -11.935 17 HD2 LYS 2 2HD LYS 2 6.280 -10.586 -10.704 18 HD3 LYS 2 1HD LYS 2 4.530 -10.580 -10.509 19 HE2 LYS 2 2HE LYS 2 4.245 -10.695 -12.922 20 HE3 LYS 2 1HE LYS 2 5.993 -10.623 -13.144 21 HZ1 LYS 2 3HZ LYS 2 6.188 -12.723 -11.954 22 HZ2 LYS 2 1HZ LYS 2 5.202 -12.895 -13.297 23 HZ3 LYS 2 2HZ LYS 2 4.534 -12.807 -11.747 24 H LEU 3 H LEU 3 3.715 -6.336 -8.259 25 HA LEU 3 HA LEU 3 5.491 -5.437 -6.126 26 HB2 LEU 3 2HB LEU 3 2.719 -4.378 -6.713 27 HB3 LEU 3 1HB LEU 3 3.775 -3.905 -5.397 28 HG LEU 3 HG LEU 3 4.321 -3.393 -8.323 29 HD11 LEU 3 1HD1 LEU 3 3.860 -1.059 -7.825 30 HD12 LEU 3 2HD1 LEU 3 3.447 -1.480 -6.167 31 HD13 LEU 3 3HD1 LEU 3 2.447 -2.064 -7.500 32 HD21 LEU 3 3HD2 LEU 3 5.788 -2.487 -5.844 33 HD22 LEU 3 1HD2 LEU 3 6.106 -1.917 -7.486 34 HD23 LEU 3 2HD2 LEU 3 6.371 -3.608 -7.082 35 H CYS 4 H CYS 4 5.085 -6.279 -4.192 36 HA CYS 4 HA CYS 4 3.193 -8.464 -4.020 37 HB2 CYS 4 2HB CYS 4 5.361 -7.500 -2.152 38 HB3 CYS 4 1HB CYS 4 4.330 -8.891 -1.830 39 H GLN 5 H GLN 5 1.323 -8.252 -3.098 40 HA GLN 5 HA GLN 5 0.577 -5.678 -2.046 41 HB2 GLN 5 2HB GLN 5 -1.107 -8.151 -2.429 42 HB3 GLN 5 1HB GLN 5 -1.641 -6.496 -2.148 43 HG2 GLN 5 2HG GLN 5 -0.733 -5.811 -4.268 44 HG3 GLN 5 1HG GLN 5 -0.211 -7.467 -4.584 45 HE21 GLN 5 1HE2 GLN 5 -2.931 -5.375 -4.173 46 HE22 GLN 5 2HE2 GLN 5 -4.093 -6.364 -4.963 47 H ARG 6 H ARG 6 0.298 -5.248 0.024 48 HA ARG 6 HA ARG 6 0.007 -7.434 1.925 49 HB2 ARG 6 2HB ARG 6 2.422 -6.689 1.893 50 HB3 ARG 6 1HB ARG 6 1.878 -5.091 2.403 51 HG2 ARG 6 2HG ARG 6 1.052 -5.925 4.442 52 HG3 ARG 6 1HG ARG 6 1.301 -7.601 3.934 53 HD2 ARG 6 2HD ARG 6 3.058 -7.130 5.417 54 HD3 ARG 6 1HD ARG 6 3.761 -7.007 3.807 55 HE ARG 6 HE ARG 6 2.909 -4.460 4.690 56 HH11 ARG 6 1HH1 ARG 6 5.488 -6.812 5.145 57 HH12 ARG 6 2HH1 ARG 6 6.563 -5.716 5.874 58 HH21 ARG 6 1HH2 ARG 6 4.280 -3.032 5.615 59 HH22 ARG 6 2HH2 ARG 6 5.866 -3.433 6.179 60 HA PRO 7 HA PRO 7 -3.367 -4.543 2.573 61 HB2 PRO 7 2HB PRO 7 -4.313 -6.573 4.462 62 HB3 PRO 7 1HB PRO 7 -5.107 -5.932 3.028 63 HG2 PRO 7 2HG PRO 7 -4.118 -8.421 3.084 64 HG3 PRO 7 1HG PRO 7 -4.047 -7.436 1.615 65 HD2 PRO 7 2HD PRO 7 -1.895 -8.015 3.611 66 HD3 PRO 7 1HD PRO 7 -1.828 -7.960 1.831 67 H SER 8 H SER 8 -2.817 -6.360 5.586 68 HA SER 8 HA SER 8 -3.346 -3.907 7.005 69 HB2 SER 8 2HB SER 8 -3.373 -5.628 8.947 70 HB3 SER 8 1HB SER 8 -4.697 -5.610 7.777 71 HG SER 8 HG SER 8 -2.608 -7.457 8.091 72 H GLY 9 H GLY 9 -2.250 -2.818 8.195 73 HA2 GLY 9 2HA GLY 9 -0.023 -3.400 9.667 74 HA3 GLY 9 1HA GLY 9 0.544 -2.848 8.081 75 H THR 10 H THR 10 0.033 -0.862 7.364 76 HA THR 10 HA THR 10 -0.524 1.065 9.459 77 HB THR 10 HB THR 10 1.281 1.690 7.921 78 HG1 THR 10 1HG THR 10 0.266 3.430 8.695 79 HG21 THR 10 3HG2 THR 10 0.825 2.302 5.588 80 HG22 THR 10 1HG2 THR 10 -0.826 1.708 5.748 81 HG23 THR 10 2HG2 THR 10 0.530 0.582 5.866 82 H TRP 11 H TRP 11 -1.949 -0.092 6.517 83 HA TRP 11 HA TRP 11 -4.159 1.598 6.512 84 HB2 TRP 11 2HB TRP 11 -3.868 0.518 4.465 85 HB3 TRP 11 1HB TRP 11 -3.613 -1.055 5.215 86 HD1 TRP 11 HD TRP 11 -6.561 1.434 4.626 87 HE1 TRP 11 1HE TRP 11 -8.733 0.009 4.486 88 HE3 TRP 11 3HE TRP 11 -4.595 -3.158 5.495 89 HZ2 TRP 11 2HZ TRP 11 -9.459 -2.683 4.686 90 HZ3 TRP 11 3HZ TRP 11 -6.069 -5.122 5.496 91 HH2 TRP 11 HH TRP 11 -8.441 -4.894 5.105 92 H SER 12 H SER 12 -5.890 1.683 7.601 93 HA SER 12 HA SER 12 -7.156 -0.559 8.812 94 HB2 SER 12 2HB SER 12 -6.121 1.747 10.497 95 HB3 SER 12 1HB SER 12 -7.254 0.517 11.064 96 HG SER 12 HG SER 12 -5.115 -0.582 9.882 97 H GLY 13 H GLY 13 -8.993 -0.194 7.712 98 HA2 GLY 13 2HA GLY 13 -11.000 1.299 8.258 99 HA3 GLY 13 1HA GLY 13 -9.967 2.532 7.541 100 H VAL 14 H VAL 14 -11.326 2.899 5.804 101 HA VAL 14 HA VAL 14 -11.303 0.761 3.830 102 HB VAL 14 HB VAL 14 -13.358 1.703 2.888 103 HG11 VAL 14 1HG1 VAL 14 -14.924 0.924 4.615 104 HG12 VAL 14 2HG1 VAL 14 -13.611 0.940 5.792 105 HG13 VAL 14 3HG1 VAL 14 -13.552 -0.167 4.420 106 HG21 VAL 14 3HG2 VAL 14 -14.719 3.309 4.150 107 HG22 VAL 14 1HG2 VAL 14 -13.170 4.004 3.674 108 HG23 VAL 14 2HG2 VAL 14 -13.427 3.470 5.336 109 H CYS 15 H CYS 15 -11.567 1.708 1.607 110 HA CYS 15 HA CYS 15 -9.504 3.561 1.070 111 HB2 CYS 15 2HB CYS 15 -10.004 1.845 -0.520 112 HB3 CYS 15 1HB CYS 15 -11.689 2.337 -0.584 113 H GLY 16 H GLY 16 -9.737 5.647 1.622 114 HA2 GLY 16 2HA GLY 16 -12.303 6.950 1.188 115 HA3 GLY 16 1HA GLY 16 -10.893 7.630 2.013 116 H ASN 17 H ASN 17 -8.901 7.401 0.444 117 HA ASN 17 HA ASN 17 -9.526 8.278 -2.255 118 HB2 ASN 17 2HB ASN 17 -7.812 9.822 -0.271 119 HB3 ASN 17 1HB ASN 17 -7.682 10.051 -2.005 120 HD21 ASN 17 1HD2 ASN 17 -8.398 11.953 0.100 121 HD22 ASN 17 2HD2 ASN 17 -9.960 12.549 -0.309 122 H ASN 18 H ASN 18 -8.165 7.298 -3.647 123 HA ASN 18 HA ASN 18 -6.555 5.164 -2.813 124 HB2 ASN 18 2HB ASN 18 -6.432 6.617 -5.474 125 HB3 ASN 18 1HB ASN 18 -5.677 5.076 -5.138 126 HD21 ASN 18 1HD2 ASN 18 -6.774 3.978 -6.683 127 HD22 ASN 18 2HD2 ASN 18 -8.465 3.633 -6.614 128 H ASN 19 H ASN 19 -5.656 8.389 -3.874 129 HA ASN 19 HA ASN 19 -2.874 7.948 -3.746 130 HB2 ASN 19 2HB ASN 19 -2.600 10.379 -3.950 131 HB3 ASN 19 1HB ASN 19 -3.772 9.777 -5.104 132 HD21 ASN 19 1HD2 ASN 19 -3.363 12.444 -4.049 133 HD22 ASN 19 2HD2 ASN 19 -4.866 12.941 -3.369 134 H ALA 20 H ALA 20 -5.192 8.891 -1.395 135 HA ALA 20 HA ALA 20 -3.390 9.906 0.561 136 HB1 ALA 20 1HB ALA 20 -5.254 9.716 2.115 137 HB2 ALA 20 2HB ALA 20 -6.140 8.730 0.952 138 HB3 ALA 20 3HB ALA 20 -5.793 10.421 0.590 139 H CYS 21 H CYS 21 -4.944 6.691 0.162 140 HA CYS 21 HA CYS 21 -3.374 5.749 2.329 141 HB2 CYS 21 2HB CYS 21 -4.248 3.446 1.691 142 HB3 CYS 21 1HB CYS 21 -5.436 4.634 2.188 143 H LYS 22 H LYS 22 -2.914 5.866 -1.077 144 HA LYS 22 HA LYS 22 -0.702 4.220 -1.452 145 HB2 LYS 22 2HB LYS 22 -1.729 5.546 -3.260 146 HB3 LYS 22 1HB LYS 22 -1.194 7.024 -2.480 147 HG2 LYS 22 2HG LYS 22 1.151 6.344 -2.867 148 HG3 LYS 22 1HG LYS 22 0.573 4.913 -3.721 149 HD2 LYS 22 2HD LYS 22 1.167 6.613 -5.333 150 HD3 LYS 22 1HD LYS 22 -0.582 6.408 -5.337 151 HE2 LYS 22 2HE LYS 22 -0.067 8.761 -5.450 152 HE3 LYS 22 1HE LYS 22 -0.772 8.427 -3.879 153 HZ1 LYS 22 3HZ LYS 22 1.552 8.473 -2.941 154 HZ2 LYS 22 1HZ LYS 22 1.092 9.900 -3.689 155 HZ3 LYS 22 2HZ LYS 22 2.114 8.865 -4.476 156 H ASN 23 H ASN 23 -0.788 7.624 -0.548 157 HA ASN 23 HA ASN 23 1.896 7.954 0.043 158 HB2 ASN 23 2HB ASN 23 0.412 9.791 -0.492 159 HB3 ASN 23 1HB ASN 23 -0.580 9.439 0.912 160 HD21 ASN 23 1HD2 ASN 23 0.022 10.188 2.876 161 HD22 ASN 23 2HD2 ASN 23 1.353 11.238 3.101 162 H GLN 24 H GLN 24 -0.844 6.951 1.986 163 HA GLN 24 HA GLN 24 0.381 7.177 4.510 164 HB2 GLN 24 2HB GLN 24 -2.110 6.758 3.871 165 HB3 GLN 24 1HB GLN 24 -1.646 5.064 3.882 166 HG2 GLN 24 2HG GLN 24 -0.808 5.408 6.218 167 HG3 GLN 24 1HG GLN 24 -1.562 7.003 6.174 168 HE21 GLN 24 1HE2 GLN 24 -1.996 3.684 6.472 169 HE22 GLN 24 2HE2 GLN 24 -3.710 3.667 6.726 170 H CYS 25 H CYS 25 0.298 4.551 2.101 171 HA CYS 25 HA CYS 25 1.550 2.663 3.804 172 HB2 CYS 25 2HB CYS 25 1.322 2.835 0.791 173 HB3 CYS 25 1HB CYS 25 2.080 1.473 1.629 174 H ILE 26 H ILE 26 2.697 4.723 1.222 175 HA ILE 26 HA ILE 26 5.405 4.071 1.226 176 HB ILE 26 HB ILE 26 4.028 6.662 0.498 177 HG12 ILE 26 2HG1 ILE 26 4.911 4.440 -1.324 178 HG13 ILE 26 1HG1 ILE 26 3.310 4.479 -0.592 179 HG21 ILE 26 1HG2 ILE 26 6.764 5.647 -0.306 180 HG22 ILE 26 2HG2 ILE 26 6.442 7.018 0.756 181 HG23 ILE 26 3HG2 ILE 26 5.978 7.092 -0.943 182 HD11 ILE 26 3HD1 ILE 26 2.835 6.532 -1.632 183 HD12 ILE 26 1HD1 ILE 26 3.311 5.354 -2.851 184 HD13 ILE 26 2HD1 ILE 26 4.454 6.624 -2.353 185 H ARG 27 H ARG 27 3.642 6.439 3.164 186 HA ARG 27 HA ARG 27 6.086 7.425 4.329 187 HB2 ARG 27 2HB ARG 27 3.212 8.137 4.799 188 HB3 ARG 27 1HB ARG 27 4.539 8.850 5.709 189 HG2 ARG 27 2HG ARG 27 4.113 9.036 2.731 190 HG3 ARG 27 1HG ARG 27 3.816 10.316 3.909 191 HD2 ARG 27 2HD ARG 27 6.486 9.067 3.231 192 HD3 ARG 27 1HD ARG 27 5.932 10.682 2.817 193 HE ARG 27 HE ARG 27 5.721 10.789 5.437 194 HH11 ARG 27 1HH1 ARG 27 8.409 9.454 3.545 195 HH12 ARG 27 2HH1 ARG 27 9.604 9.948 4.646 196 HH21 ARG 27 1HH2 ARG 27 7.393 11.439 6.966 197 HH22 ARG 27 2HH2 ARG 27 9.019 11.092 6.607 198 H LEU 28 H LEU 28 3.820 4.912 5.169 199 HA LEU 28 HA LEU 28 4.808 5.178 7.894 200 HB2 LEU 28 2HB LEU 28 2.251 3.982 6.893 201 HB3 LEU 28 1HB LEU 28 2.897 3.513 8.435 202 HG LEU 28 HG LEU 28 1.227 5.144 8.765 203 HD11 LEU 28 1HD1 LEU 28 3.097 5.268 10.284 204 HD12 LEU 28 2HD1 LEU 28 2.402 6.863 10.022 205 HD13 LEU 28 3HD1 LEU 28 3.911 6.429 9.231 206 HD21 LEU 28 3HD2 LEU 28 2.746 6.970 6.908 207 HD22 LEU 28 1HD2 LEU 28 1.395 7.478 7.931 208 HD23 LEU 28 2HD2 LEU 28 1.138 6.277 6.673 209 H GLU 29 H GLU 29 4.103 2.582 5.583 210 HA GLU 29 HA GLU 29 6.162 1.171 7.060 211 HB2 GLU 29 2HB GLU 29 5.222 -0.957 6.091 212 HB3 GLU 29 1HB GLU 29 4.261 -0.141 7.309 213 HG2 GLU 29 2HG GLU 29 2.858 0.772 5.477 214 HG3 GLU 29 1HG GLU 29 3.770 -0.223 4.338 215 H LYS 30 H LYS 30 5.800 2.889 4.483 216 HA LYS 30 HA LYS 30 7.100 3.401 2.781 217 HB2 LYS 30 2HB LYS 30 9.105 1.687 4.239 218 HB3 LYS 30 1HB LYS 30 9.508 2.613 2.799 219 HG2 LYS 30 2HG LYS 30 8.925 4.689 3.930 220 HG3 LYS 30 1HG LYS 30 8.407 3.782 5.342 221 HD2 LYS 30 2HD LYS 30 11.226 3.617 4.289 222 HD3 LYS 30 1HD LYS 30 10.729 4.848 5.445 223 HE2 LYS 30 2HE LYS 30 10.401 1.880 5.905 224 HE3 LYS 30 1HE LYS 30 11.786 2.809 6.466 225 HZ1 LYS 30 3HZ LYS 30 10.086 2.528 8.199 226 HZ2 LYS 30 1HZ LYS 30 8.959 3.350 7.270 227 HZ3 LYS 30 2HZ LYS 30 10.311 4.138 7.837 228 H ALA 31 H ALA 31 5.372 2.069 1.876 229 HA ALA 31 HA ALA 31 6.308 -0.260 0.424 230 HB1 ALA 31 1HB ALA 31 3.655 1.171 0.351 231 HB2 ALA 31 2HB ALA 31 4.030 -0.236 1.348 232 HB3 ALA 31 3HB ALA 31 4.012 -0.378 -0.411 233 H ARG 32 H ARG 32 5.663 -0.205 -1.979 234 HA ARG 32 HA ARG 32 7.041 2.040 -3.166 235 HB2 ARG 32 2HB ARG 32 7.457 -0.258 -3.958 236 HB3 ARG 32 1HB ARG 32 5.765 -0.420 -4.400 237 HG2 ARG 32 2HG ARG 32 7.117 -0.054 -6.350 238 HG3 ARG 32 1HG ARG 32 6.069 1.345 -6.081 239 HD2 ARG 32 2HD ARG 32 7.939 2.541 -5.045 240 HD3 ARG 32 1HD ARG 32 8.970 1.133 -5.296 241 HE ARG 32 HE ARG 32 7.870 1.990 -7.738 242 HH11 ARG 32 1HH1 ARG 32 10.297 2.907 -5.347 243 HH12 ARG 32 2HH1 ARG 32 11.267 3.778 -6.451 244 HH21 ARG 32 1HH2 ARG 32 9.230 3.147 -9.266 245 HH22 ARG 32 2HH2 ARG 32 10.674 3.884 -8.744 246 H HIS 33 H HIS 33 3.820 0.776 -2.817 247 HA HIS 33 HA HIS 33 2.636 3.207 -3.747 248 HB2 HIS 33 2HB HIS 33 3.103 1.964 -5.865 249 HB3 HIS 33 1HB HIS 33 2.203 0.592 -5.255 250 HD1 HIS 33 1HD HIS 33 1.625 4.205 -6.337 251 HD2 HIS 33 2HD HIS 33 -0.427 0.618 -5.865 252 HE1 HIS 33 1HE HIS 33 -0.657 4.579 -7.302 253 H GLY 34 H GLY 34 0.149 2.874 -3.553 254 HA2 GLY 34 2HA GLY 34 -0.742 0.705 -1.918 255 HA3 GLY 34 1HA GLY 34 -0.782 2.283 -1.133 256 H SER 35 H SER 35 -2.934 0.452 -2.327 257 HA SER 35 HA SER 35 -4.418 2.592 -3.515 258 HB2 SER 35 2HB SER 35 -3.089 1.952 -5.464 259 HB3 SER 35 1HB SER 35 -3.557 0.271 -5.277 260 HG SER 35 HG SER 35 -4.860 2.342 -6.449 261 H CYS 36 H CYS 36 -6.571 1.913 -4.106 262 HA CYS 36 HA CYS 36 -7.691 0.139 -2.159 263 HB2 CYS 36 2HB CYS 36 -9.058 1.606 -4.419 264 HB3 CYS 36 1HB CYS 36 -9.780 1.041 -2.908 265 H ASN 37 H ASN 37 -7.518 -1.894 -2.552 266 HA ASN 37 HA ASN 37 -7.456 -2.917 -5.311 267 HB2 ASN 37 2HB ASN 37 -5.507 -3.530 -4.048 268 HB3 ASN 37 1HB ASN 37 -6.508 -4.097 -2.718 269 HD21 ASN 37 1HD2 ASN 37 -7.328 -6.174 -2.770 270 HD22 ASN 37 2HD2 ASN 37 -6.953 -7.296 -4.019 271 H TYR 38 H TYR 38 -9.053 -3.358 -2.241 272 HA TYR 38 HA TYR 38 -10.613 -5.535 -3.304 273 HB2 TYR 38 2HB TYR 38 -9.851 -5.214 -0.824 274 HB3 TYR 38 1HB TYR 38 -11.228 -4.127 -0.711 275 HD1 TYR 38 1HD TYR 38 -10.253 -7.611 -1.462 276 HD2 TYR 38 2HD TYR 38 -13.426 -4.976 -0.436 277 HE1 TYR 38 1HE TYR 38 -11.710 -9.525 -1.073 278 HE2 TYR 38 2HE TYR 38 -14.891 -6.877 -0.055 279 HH TYR 38 HH TYR 38 -13.780 -10.031 0.243 280 H VAL 39 H VAL 39 -13.105 -5.300 -2.921 281 HA VAL 39 HA VAL 39 -14.023 -2.800 -4.134 282 HB VAL 39 HB VAL 39 -15.516 -4.226 -5.599 283 HG11 VAL 39 1HG1 VAL 39 -13.797 -4.840 -7.225 284 HG12 VAL 39 2HG1 VAL 39 -12.559 -4.657 -5.983 285 HG13 VAL 39 3HG1 VAL 39 -13.483 -3.255 -6.520 286 HG21 VAL 39 3HG2 VAL 39 -15.453 -6.287 -4.273 287 HG22 VAL 39 1HG2 VAL 39 -13.736 -6.475 -4.639 288 HG23 VAL 39 2HG2 VAL 39 -14.930 -6.587 -5.932 289 H PHE 40 H PHE 40 -16.690 -3.728 -4.345 290 HA PHE 40 HA PHE 40 -17.817 -3.121 -1.910 291 HB2 PHE 40 2HB PHE 40 -19.062 -3.197 -4.064 292 HB3 PHE 40 1HB PHE 40 -18.989 -4.954 -4.037 293 HD1 PHE 40 2HD PHE 40 -20.411 -1.979 -2.400 294 HD2 PHE 40 1HD PHE 40 -20.524 -6.218 -2.726 295 HE1 PHE 40 2HE PHE 40 -22.484 -2.021 -1.088 296 HE2 PHE 40 1HE PHE 40 -22.598 -6.269 -1.412 297 HZ PHE 40 HZ PHE 40 -23.579 -4.172 -0.587 298 HA PRO 41 HA PRO 41 -19.470 -3.578 -0.497 299 HB2 PRO 41 2HB PRO 41 -19.674 -3.840 2.142 300 HB3 PRO 41 1HB PRO 41 -20.518 -4.926 1.032 301 HG2 PRO 41 2HG PRO 41 -18.008 -5.384 2.586 302 HG3 PRO 41 1HG PRO 41 -19.348 -6.499 2.269 303 HD2 PRO 41 2HD PRO 41 -16.947 -6.456 0.874 304 HD3 PRO 41 1HD PRO 41 -18.456 -7.165 0.272 305 H ALA 42 H ALA 42 -16.183 -3.938 0.264 306 HA ALA 42 HA ALA 42 -16.048 -1.170 1.077 307 HB1 ALA 42 1HB ALA 42 -14.910 -3.339 2.834 308 HB2 ALA 42 2HB ALA 42 -16.322 -2.354 3.208 309 HB3 ALA 42 3HB ALA 42 -14.733 -1.601 3.073 310 H HIS 43 H HIS 43 -14.773 -0.548 -0.549 311 HA HIS 43 HA HIS 43 -12.578 -1.935 -1.603 312 HB2 HIS 43 2HB HIS 43 -12.981 1.062 -1.384 313 HB3 HIS 43 1HB HIS 43 -11.730 0.269 -2.340 314 HD1 HIS 43 1HD HIS 43 -15.217 1.440 -2.467 315 HD2 HIS 43 2HD HIS 43 -12.763 -1.132 -4.594 316 HE1 HIS 43 1HE HIS 43 -16.311 1.159 -4.719 317 H LYS 44 H LYS 44 -10.765 -2.430 -0.655 318 HA LYS 44 HA LYS 44 -9.990 -0.958 1.760 319 HB2 LYS 44 2HB LYS 44 -9.314 -3.797 0.982 320 HB3 LYS 44 1HB LYS 44 -8.859 -3.007 2.486 321 HG2 LYS 44 2HG LYS 44 -11.285 -2.768 3.025 322 HG3 LYS 44 1HG LYS 44 -11.653 -3.707 1.583 323 HD2 LYS 44 2HD LYS 44 -10.075 -4.646 3.985 324 HD3 LYS 44 1HD LYS 44 -11.719 -5.109 3.576 325 HE2 LYS 44 2HE LYS 44 -10.915 -6.194 1.537 326 HE3 LYS 44 1HE LYS 44 -9.266 -5.699 1.921 327 HZ1 LYS 44 3HZ LYS 44 -9.376 -7.028 3.933 328 HZ2 LYS 44 1HZ LYS 44 -9.675 -7.989 2.592 329 HZ3 LYS 44 2HZ LYS 44 -10.939 -7.492 3.587 330 H CYS 45 H CYS 45 -7.891 -0.235 1.959 331 HA CYS 45 HA CYS 45 -6.429 -0.051 -0.523 332 HB2 CYS 45 2HB CYS 45 -6.021 1.253 2.169 333 HB3 CYS 45 1HB CYS 45 -4.953 1.484 0.790 334 H ILE 46 H ILE 46 -4.634 -1.069 -0.937 335 HA ILE 46 HA ILE 46 -3.523 -2.770 1.178 336 HB ILE 46 HB ILE 46 -3.596 -3.352 -1.801 337 HG12 ILE 46 2HG1 ILE 46 -5.877 -3.439 -0.934 338 HG13 ILE 46 1HG1 ILE 46 -5.276 -5.053 -1.345 339 HG21 ILE 46 1HG2 ILE 46 -3.012 -5.635 -1.105 340 HG22 ILE 46 2HG2 ILE 46 -2.825 -5.055 0.549 341 HG23 ILE 46 3HG2 ILE 46 -1.759 -4.450 -0.725 342 HD11 ILE 46 3HD1 ILE 46 -5.485 -3.894 1.421 343 HD12 ILE 46 1HD1 ILE 46 -4.932 -5.513 0.993 344 HD13 ILE 46 2HD1 ILE 46 -6.609 -5.044 0.692 345 H CYS 47 H CYS 47 -1.292 -2.659 1.351 346 HA CYS 47 HA CYS 47 -0.013 -0.558 -0.140 347 HB2 CYS 47 2HB CYS 47 1.000 -2.335 2.098 348 HB3 CYS 47 1HB CYS 47 1.861 -0.957 1.423 349 H TYR 48 H TYR 48 1.583 -0.889 -1.612 350 HA TYR 48 HA TYR 48 1.981 -3.666 -2.480 351 HB2 TYR 48 2HB TYR 48 1.977 -1.099 -4.063 352 HB3 TYR 48 1HB TYR 48 2.419 -2.663 -4.723 353 HD1 TYR 48 2HD TYR 48 -0.354 -0.618 -3.446 354 HD2 TYR 48 1HD TYR 48 0.719 -4.273 -5.325 355 HE1 TYR 48 2HE TYR 48 -2.695 -1.002 -4.032 356 HE2 TYR 48 1HE TYR 48 -1.603 -4.642 -5.942 357 HH TYR 48 HH TYR 48 -4.002 -2.276 -5.728 358 H PHE 49 H PHE 49 3.922 -4.355 -2.034 359 HA PHE 49 HA PHE 49 6.133 -2.460 -1.793 360 HB2 PHE 49 2HB PHE 49 5.725 -5.269 -0.763 361 HB3 PHE 49 1HB PHE 49 7.294 -4.466 -0.713 362 HD1 PHE 49 1HD PHE 49 3.859 -4.501 0.691 363 HD2 PHE 49 2HD PHE 49 7.714 -2.650 0.757 364 HE1 PHE 49 1HE PHE 49 3.285 -3.338 2.752 365 HE2 PHE 49 2HE PHE 49 7.109 -1.504 2.843 366 HZ PHE 49 HZ PHE 49 4.895 -1.855 3.826 367 HA PRO 50 HA PRO 50 7.792 -3.738 -5.591 368 HB2 PRO 50 2HB PRO 50 10.427 -3.256 -5.270 369 HB3 PRO 50 1HB PRO 50 9.226 -1.963 -5.393 370 HG2 PRO 50 2HG PRO 50 10.566 -3.078 -2.967 371 HG3 PRO 50 1HG PRO 50 10.174 -1.395 -3.354 372 HD2 PRO 50 2HD PRO 50 8.693 -2.978 -1.680 373 HD3 PRO 50 1HD PRO 50 8.029 -1.600 -2.570 374 H CYS 51 H CYS 51 8.003 -5.776 -6.381 375 HA CYS 51 HA CYS 51 10.045 -7.448 -5.171 376 HB2 CYS 51 2HB CYS 51 7.263 -8.332 -5.983 377 HB3 CYS 51 1HB CYS 51 8.561 -9.415 -5.490 Start of MODEL 20 1 H1 GLN 1 1HT GLN 1 10.044 -4.840 -12.377 2 H2 GLN 1 2HT GLN 1 8.425 -4.395 -12.601 3 H3 GLN 1 3HT GLN 1 8.836 -6.005 -12.620 4 HA GLN 1 HA GLN 1 9.423 -5.880 -10.270 5 HB2 GLN 1 2HB GLN 1 8.502 -3.023 -10.659 6 HB3 GLN 1 1HB GLN 1 8.549 -3.798 -9.091 7 HG2 GLN 1 2HG GLN 1 10.945 -3.440 -10.871 8 HG3 GLN 1 1HG GLN 1 10.488 -2.335 -9.576 9 HE21 GLN 1 1HE2 GLN 1 11.808 -5.413 -10.348 10 HE22 GLN 1 2HE2 GLN 1 12.274 -5.835 -8.745 11 H LYS 2 H LYS 2 7.845 -6.938 -9.182 12 HA LYS 2 HA LYS 2 5.148 -6.436 -10.171 13 HB2 LYS 2 2HB LYS 2 5.893 -8.777 -10.358 14 HB3 LYS 2 1HB LYS 2 6.179 -8.823 -8.623 15 HG2 LYS 2 2HG LYS 2 3.833 -8.530 -8.172 16 HG3 LYS 2 1HG LYS 2 3.492 -8.302 -9.884 17 HD2 LYS 2 2HD LYS 2 4.279 -10.591 -10.314 18 HD3 LYS 2 1HD LYS 2 4.542 -10.811 -8.584 19 HE2 LYS 2 2HE LYS 2 2.406 -11.786 -9.283 20 HE3 LYS 2 1HE LYS 2 2.163 -10.441 -8.172 21 HZ1 LYS 2 3HZ LYS 2 1.572 -9.034 -10.024 22 HZ2 LYS 2 1HZ LYS 2 0.626 -10.423 -10.064 23 HZ3 LYS 2 2HZ LYS 2 1.919 -10.250 -11.129 24 H LEU 3 H LEU 3 3.863 -5.315 -8.998 25 HA LEU 3 HA LEU 3 4.603 -4.546 -6.352 26 HB2 LEU 3 2HB LEU 3 2.109 -4.090 -7.934 27 HB3 LEU 3 1HB LEU 3 2.412 -3.370 -6.382 28 HG LEU 3 HG LEU 3 3.945 -2.818 -8.926 29 HD11 LEU 3 1HD1 LEU 3 2.054 -1.133 -7.294 30 HD12 LEU 3 2HD1 LEU 3 1.750 -1.800 -8.900 31 HD13 LEU 3 3HD1 LEU 3 2.990 -0.568 -8.672 32 HD21 LEU 3 3HD2 LEU 3 5.451 -2.706 -7.001 33 HD22 LEU 3 1HD2 LEU 3 4.310 -1.658 -6.154 34 HD23 LEU 3 2HD2 LEU 3 5.112 -1.090 -7.615 35 H CYS 4 H CYS 4 4.467 -6.010 -4.902 36 HA CYS 4 HA CYS 4 2.296 -7.923 -4.863 37 HB2 CYS 4 2HB CYS 4 4.670 -7.594 -3.017 38 HB3 CYS 4 1HB CYS 4 3.492 -8.900 -2.911 39 H GLN 5 H GLN 5 0.560 -7.728 -3.624 40 HA GLN 5 HA GLN 5 0.204 -5.167 -2.391 41 HB2 GLN 5 2HB GLN 5 -2.134 -5.700 -2.307 42 HB3 GLN 5 1HB GLN 5 -1.505 -6.131 -3.882 43 HG2 GLN 5 2HG GLN 5 -1.403 -8.493 -3.159 44 HG3 GLN 5 1HG GLN 5 -2.124 -8.015 -1.626 45 HE21 GLN 5 1HE2 GLN 5 -3.880 -6.018 -2.999 46 HE22 GLN 5 2HE2 GLN 5 -5.094 -6.948 -3.751 47 H ARG 6 H ARG 6 -0.368 -4.758 -0.335 48 HA ARG 6 HA ARG 6 0.042 -6.866 1.668 49 HB2 ARG 6 2HB ARG 6 1.991 -5.373 1.613 50 HB3 ARG 6 1HB ARG 6 0.944 -3.973 1.740 51 HG2 ARG 6 2HG ARG 6 1.970 -4.388 3.881 52 HG3 ARG 6 1HG ARG 6 0.249 -4.744 3.989 53 HD2 ARG 6 2HD ARG 6 0.744 -7.132 3.717 54 HD3 ARG 6 1HD ARG 6 2.465 -6.752 3.649 55 HE ARG 6 HE ARG 6 1.708 -5.634 5.962 56 HH11 ARG 6 1HH1 ARG 6 1.409 -8.912 4.657 57 HH12 ARG 6 2HH1 ARG 6 1.295 -9.674 6.168 58 HH21 ARG 6 1HH2 ARG 6 1.579 -6.679 8.063 59 HH22 ARG 6 2HH2 ARG 6 1.414 -8.365 8.165 60 HA PRO 7 HA PRO 7 -4.178 -5.426 2.211 61 HB2 PRO 7 2HB PRO 7 -4.181 -7.346 4.448 62 HB3 PRO 7 1HB PRO 7 -5.256 -7.243 3.054 63 HG2 PRO 7 2HG PRO 7 -3.411 -9.167 3.222 64 HG3 PRO 7 1HG PRO 7 -3.812 -8.408 1.672 65 HD2 PRO 7 2HD PRO 7 -1.459 -7.943 3.460 66 HD3 PRO 7 1HD PRO 7 -1.541 -8.049 1.685 67 H SER 8 H SER 8 -2.436 -6.142 5.295 68 HA SER 8 HA SER 8 -3.100 -3.404 5.997 69 HB2 SER 8 2HB SER 8 -3.690 -5.786 7.756 70 HB3 SER 8 1HB SER 8 -3.830 -4.099 8.253 71 HG SER 8 HG SER 8 -5.056 -4.531 5.919 72 H GLY 9 H GLY 9 -1.077 -2.623 5.946 73 HA2 GLY 9 2HA GLY 9 0.782 -3.777 7.891 74 HA3 GLY 9 1HA GLY 9 1.234 -2.703 6.556 75 H THR 10 H THR 10 -0.012 -0.643 6.578 76 HA THR 10 HA THR 10 -0.393 0.323 9.328 77 HB THR 10 HB THR 10 1.457 1.513 8.390 78 HG1 THR 10 1HG THR 10 0.520 3.089 9.426 79 HG21 THR 10 3HG2 THR 10 -0.344 2.132 6.056 80 HG22 THR 10 1HG2 THR 10 1.078 1.102 6.035 81 HG23 THR 10 2HG2 THR 10 1.254 2.842 6.297 82 H TRP 11 H TRP 11 -1.793 0.341 6.067 83 HA TRP 11 HA TRP 11 -3.759 2.210 6.315 84 HB2 TRP 11 2HB TRP 11 -3.702 1.326 4.149 85 HB3 TRP 11 1HB TRP 11 -3.711 -0.345 4.718 86 HD1 TRP 11 HD TRP 11 -6.209 2.617 4.199 87 HE1 TRP 11 1HE TRP 11 -8.588 1.645 4.211 88 HE3 TRP 11 3HE TRP 11 -5.106 -2.234 5.196 89 HZ2 TRP 11 2HZ TRP 11 -9.814 -0.834 4.580 90 HZ3 TRP 11 3HZ TRP 11 -6.912 -3.850 5.339 91 HH2 TRP 11 HH TRP 11 -9.235 -3.164 5.053 92 H SER 12 H SER 12 -5.555 2.547 7.324 93 HA SER 12 HA SER 12 -7.205 0.422 8.327 94 HB2 SER 12 2HB SER 12 -6.148 2.637 10.135 95 HB3 SER 12 1HB SER 12 -7.311 1.395 10.597 96 HG SER 12 HG SER 12 -4.794 0.709 9.581 97 H GLY 13 H GLY 13 -9.230 1.006 7.620 98 HA2 GLY 13 2HA GLY 13 -10.916 2.857 7.938 99 HA3 GLY 13 1HA GLY 13 -9.730 3.862 7.117 100 H VAL 14 H VAL 14 -11.408 4.224 5.517 101 HA VAL 14 HA VAL 14 -11.844 1.921 3.736 102 HB VAL 14 HB VAL 14 -13.854 3.191 4.590 103 HG11 VAL 14 1HG1 VAL 14 -14.445 5.349 3.600 104 HG12 VAL 14 2HG1 VAL 14 -12.850 5.422 2.853 105 HG13 VAL 14 3HG1 VAL 14 -12.998 5.435 4.608 106 HG21 VAL 14 3HG2 VAL 14 -13.511 3.176 1.590 107 HG22 VAL 14 1HG2 VAL 14 -15.054 3.299 2.434 108 HG23 VAL 14 2HG2 VAL 14 -14.079 1.838 2.587 109 H CYS 15 H CYS 15 -11.660 2.400 1.349 110 HA CYS 15 HA CYS 15 -9.321 4.032 0.893 111 HB2 CYS 15 2HB CYS 15 -9.632 1.746 -0.148 112 HB3 CYS 15 1HB CYS 15 -10.933 2.431 -1.111 113 H GLY 16 H GLY 16 -10.092 6.114 1.187 114 HA2 GLY 16 2HA GLY 16 -12.286 6.982 -0.569 115 HA3 GLY 16 1HA GLY 16 -11.670 7.872 0.819 116 H ASN 17 H ASN 17 -8.927 7.544 0.158 117 HA ASN 17 HA ASN 17 -8.649 8.998 -2.360 118 HB2 ASN 17 2HB ASN 17 -7.411 9.855 0.275 119 HB3 ASN 17 1HB ASN 17 -7.008 10.533 -1.292 120 HD21 ASN 17 1HD2 ASN 17 -9.279 10.430 1.292 121 HD22 ASN 17 2HD2 ASN 17 -10.259 11.735 0.764 122 H ASN 18 H ASN 18 -7.404 7.653 -3.467 123 HA ASN 18 HA ASN 18 -5.707 5.665 -2.461 124 HB2 ASN 18 2HB ASN 18 -5.434 7.155 -5.085 125 HB3 ASN 18 1HB ASN 18 -4.557 5.692 -4.674 126 HD21 ASN 18 1HD2 ASN 18 -6.939 4.569 -3.318 127 HD22 ASN 18 2HD2 ASN 18 -7.988 4.100 -4.590 128 H ASN 19 H ASN 19 -5.084 8.936 -3.381 129 HA ASN 19 HA ASN 19 -2.312 9.000 -3.199 130 HB2 ASN 19 2HB ASN 19 -4.206 11.268 -2.591 131 HB3 ASN 19 1HB ASN 19 -2.528 11.396 -3.105 132 HD21 ASN 19 1HD2 ASN 19 -2.015 10.984 -5.278 133 HD22 ASN 19 2HD2 ASN 19 -3.219 10.944 -6.499 134 H ALA 20 H ALA 20 -4.774 9.307 -0.743 135 HA ALA 20 HA ALA 20 -3.006 10.319 1.266 136 HB1 ALA 20 1HB ALA 20 -5.398 10.842 1.293 137 HB2 ALA 20 2HB ALA 20 -4.888 10.048 2.785 138 HB3 ALA 20 3HB ALA 20 -5.761 9.137 1.553 139 H CYS 21 H CYS 21 -4.646 7.162 0.772 140 HA CYS 21 HA CYS 21 -3.192 6.075 2.918 141 HB2 CYS 21 2HB CYS 21 -4.091 3.847 2.033 142 HB3 CYS 21 1HB CYS 21 -5.238 5.030 2.633 143 H LYS 22 H LYS 22 -2.588 6.140 -0.531 144 HA LYS 22 HA LYS 22 -0.484 4.357 -0.760 145 HB2 LYS 22 2HB LYS 22 -1.392 5.602 -2.653 146 HB3 LYS 22 1HB LYS 22 -0.825 7.108 -1.952 147 HG2 LYS 22 2HG LYS 22 1.476 6.443 -2.308 148 HG3 LYS 22 1HG LYS 22 0.944 4.871 -2.915 149 HD2 LYS 22 2HD LYS 22 1.519 6.345 -4.752 150 HD3 LYS 22 1HD LYS 22 -0.205 5.986 -4.772 151 HE2 LYS 22 2HE LYS 22 0.042 8.315 -5.250 152 HE3 LYS 22 1HE LYS 22 -0.570 8.190 -3.612 153 HZ1 LYS 22 3HZ LYS 22 1.158 9.836 -3.805 154 HZ2 LYS 22 1HZ LYS 22 2.245 8.712 -4.384 155 HZ3 LYS 22 2HZ LYS 22 1.701 8.629 -2.789 156 H ASN 23 H ASN 23 -0.405 7.833 0.191 157 HA ASN 23 HA ASN 23 2.292 8.076 0.728 158 HB2 ASN 23 2HB ASN 23 0.729 9.934 0.479 159 HB3 ASN 23 1HB ASN 23 -0.109 9.433 1.940 160 HD21 ASN 23 1HD2 ASN 23 0.214 11.191 3.064 161 HD22 ASN 23 2HD2 ASN 23 1.736 11.750 3.608 162 H GLN 24 H GLN 24 -0.474 7.287 2.821 163 HA GLN 24 HA GLN 24 0.846 7.006 5.232 164 HB2 GLN 24 2HB GLN 24 -1.546 6.955 5.257 165 HB3 GLN 24 1HB GLN 24 -1.587 5.576 4.163 166 HG2 GLN 24 2HG GLN 24 -0.590 4.169 5.874 167 HG3 GLN 24 1HG GLN 24 -0.523 5.534 6.972 168 HE21 GLN 24 1HE2 GLN 24 -1.668 4.263 8.386 169 HE22 GLN 24 2HE2 GLN 24 -3.387 4.104 8.288 170 H CYS 25 H CYS 25 0.441 4.590 2.634 171 HA CYS 25 HA CYS 25 1.503 2.430 4.089 172 HB2 CYS 25 2HB CYS 25 1.607 2.922 1.096 173 HB3 CYS 25 1HB CYS 25 1.903 1.385 1.928 174 H ILE 26 H ILE 26 2.908 4.582 1.710 175 HA ILE 26 HA ILE 26 5.538 3.700 1.688 176 HB ILE 26 HB ILE 26 4.440 6.481 1.188 177 HG12 ILE 26 2HG1 ILE 26 5.055 4.345 -0.835 178 HG13 ILE 26 1HG1 ILE 26 3.472 4.485 -0.081 179 HG21 ILE 26 1HG2 ILE 26 6.421 6.795 -0.218 180 HG22 ILE 26 2HG2 ILE 26 6.997 5.192 0.230 181 HG23 ILE 26 3HG2 ILE 26 6.891 6.460 1.451 182 HD11 ILE 26 3HD1 ILE 26 3.565 5.546 -2.248 183 HD12 ILE 26 1HD1 ILE 26 4.826 6.652 -1.661 184 HD13 ILE 26 2HD1 ILE 26 3.199 6.650 -0.929 185 H ARG 27 H ARG 27 3.933 5.998 3.804 186 HA ARG 27 HA ARG 27 6.339 6.870 5.051 187 HB2 ARG 27 2HB ARG 27 3.455 7.271 5.763 188 HB3 ARG 27 1HB ARG 27 4.768 7.878 6.757 189 HG2 ARG 27 2HG ARG 27 4.166 8.636 3.903 190 HG3 ARG 27 1HG ARG 27 3.892 9.623 5.340 191 HD2 ARG 27 2HD ARG 27 6.531 8.745 4.182 192 HD3 ARG 27 1HD ARG 27 5.902 10.380 4.307 193 HE ARG 27 HE ARG 27 5.950 9.510 6.869 194 HH11 ARG 27 1HH1 ARG 27 8.387 9.901 4.339 195 HH12 ARG 27 2HH1 ARG 27 9.699 10.016 5.421 196 HH21 ARG 27 1HH2 ARG 27 7.753 9.601 8.354 197 HH22 ARG 27 2HH2 ARG 27 9.336 9.804 7.769 198 H LEU 28 H LEU 28 4.072 4.235 5.812 199 HA LEU 28 HA LEU 28 5.507 4.081 8.376 200 HB2 LEU 28 2HB LEU 28 2.694 3.242 7.771 201 HB3 LEU 28 1HB LEU 28 3.535 2.756 9.220 202 HG LEU 28 HG LEU 28 2.106 4.493 9.793 203 HD11 LEU 28 1HD1 LEU 28 3.564 6.268 10.615 204 HD12 LEU 28 2HD1 LEU 28 4.863 5.657 9.596 205 HD13 LEU 28 3HD1 LEU 28 4.212 4.654 10.897 206 HD21 LEU 28 3HD2 LEU 28 3.247 6.160 7.570 207 HD22 LEU 28 1HD2 LEU 28 2.102 6.735 8.780 208 HD23 LEU 28 2HD2 LEU 28 1.625 5.471 7.642 209 H GLU 29 H GLU 29 4.072 1.986 5.912 210 HA GLU 29 HA GLU 29 5.723 -0.150 7.020 211 HB2 GLU 29 2HB GLU 29 4.393 -1.679 5.579 212 HB3 GLU 29 1HB GLU 29 3.407 -0.775 6.710 213 HG2 GLU 29 2HG GLU 29 2.804 0.778 4.884 214 HG3 GLU 29 1HG GLU 29 3.721 -0.230 3.771 215 H LYS 30 H LYS 30 5.711 2.160 4.770 216 HA LYS 30 HA LYS 30 7.003 2.828 3.130 217 HB2 LYS 30 2HB LYS 30 8.938 0.793 4.210 218 HB3 LYS 30 1HB LYS 30 9.338 2.021 3.013 219 HG2 LYS 30 2HG LYS 30 8.737 3.769 4.605 220 HG3 LYS 30 1HG LYS 30 8.351 2.537 5.804 221 HD2 LYS 30 2HD LYS 30 10.651 1.755 5.739 222 HD3 LYS 30 1HD LYS 30 11.035 2.980 4.530 223 HE2 LYS 30 2HE LYS 30 10.411 4.737 6.117 224 HE3 LYS 30 1HE LYS 30 10.041 3.506 7.323 225 HZ1 LYS 30 3HZ LYS 30 12.684 3.963 6.090 226 HZ2 LYS 30 1HZ LYS 30 12.349 2.819 7.274 227 HZ3 LYS 30 2HZ LYS 30 12.242 4.462 7.644 228 H ALA 31 H ALA 31 5.203 1.734 2.073 229 HA ALA 31 HA ALA 31 6.020 -0.369 0.248 230 HB1 ALA 31 1HB ALA 31 3.442 1.184 0.507 231 HB2 ALA 31 2HB ALA 31 3.757 -0.404 1.205 232 HB3 ALA 31 3HB ALA 31 3.693 -0.206 -0.549 233 H ARG 32 H ARG 32 5.172 0.250 -2.136 234 HA ARG 32 HA ARG 32 6.469 2.812 -2.757 235 HB2 ARG 32 2HB ARG 32 5.723 0.544 -4.604 236 HB3 ARG 32 1HB ARG 32 6.498 2.035 -5.104 237 HG2 ARG 32 2HG ARG 32 7.634 -0.065 -3.292 238 HG3 ARG 32 1HG ARG 32 8.104 0.238 -4.964 239 HD2 ARG 32 2HD ARG 32 8.774 2.568 -4.189 240 HD3 ARG 32 1HD ARG 32 8.556 1.979 -2.539 241 HE ARG 32 HE ARG 32 10.367 0.719 -4.454 242 HH11 ARG 32 1HH1 ARG 32 9.826 1.993 -1.177 243 HH12 ARG 32 2HH1 ARG 32 11.385 1.649 -0.612 244 HH21 ARG 32 1HH2 ARG 32 12.559 0.270 -3.654 245 HH22 ARG 32 2HH2 ARG 32 12.973 0.671 -2.055 246 H HIS 33 H HIS 33 3.458 1.068 -3.023 247 HA HIS 33 HA HIS 33 2.138 3.497 -3.906 248 HB2 HIS 33 2HB HIS 33 2.732 2.271 -5.983 249 HB3 HIS 33 1HB HIS 33 1.930 0.839 -5.378 250 HD1 HIS 33 1HD HIS 33 1.054 4.390 -6.512 251 HD2 HIS 33 2HD HIS 33 -0.665 0.627 -6.066 252 HE1 HIS 33 1HE HIS 33 -1.283 4.598 -7.384 253 H GLY 34 H GLY 34 -0.320 3.138 -3.801 254 HA2 GLY 34 2HA GLY 34 -1.341 0.950 -2.285 255 HA3 GLY 34 1HA GLY 34 -1.319 2.477 -1.397 256 H SER 35 H SER 35 -3.464 0.716 -2.884 257 HA SER 35 HA SER 35 -4.980 2.991 -3.735 258 HB2 SER 35 2HB SER 35 -5.448 1.945 -6.064 259 HB3 SER 35 1HB SER 35 -3.942 2.826 -5.832 260 HG SER 35 HG SER 35 -2.876 1.118 -6.125 261 H CYS 36 H CYS 36 -7.147 2.015 -4.964 262 HA CYS 36 HA CYS 36 -8.344 0.548 -2.800 263 HB2 CYS 36 2HB CYS 36 -9.560 1.550 -5.375 264 HB3 CYS 36 1HB CYS 36 -10.442 0.848 -4.040 265 H ASN 37 H ASN 37 -8.524 -1.554 -2.785 266 HA ASN 37 HA ASN 37 -8.962 -2.905 -5.346 267 HB2 ASN 37 2HB ASN 37 -7.677 -4.021 -2.835 268 HB3 ASN 37 1HB ASN 37 -8.264 -5.033 -4.141 269 HD21 ASN 37 1HD2 ASN 37 -7.330 -3.121 -6.224 270 HD22 ASN 37 2HD2 ASN 37 -5.615 -3.316 -6.240 271 H TYR 38 H TYR 38 -10.841 -3.931 -5.525 272 HA TYR 38 HA TYR 38 -12.597 -3.612 -3.279 273 HB2 TYR 38 2HB TYR 38 -13.494 -2.983 -5.480 274 HB3 TYR 38 1HB TYR 38 -13.266 -4.639 -6.048 275 HD1 TYR 38 2HD TYR 38 -15.102 -2.579 -3.569 276 HD2 TYR 38 1HD TYR 38 -14.907 -6.302 -5.608 277 HE1 TYR 38 2HE TYR 38 -17.277 -3.194 -2.634 278 HE2 TYR 38 1HE TYR 38 -17.086 -6.933 -4.675 279 HH TYR 38 HH TYR 38 -19.095 -4.683 -3.092 280 H VAL 39 H VAL 39 -12.553 -5.002 -1.850 281 HA VAL 39 HA VAL 39 -12.802 -7.777 -2.608 282 HB VAL 39 HB VAL 39 -11.827 -8.365 -0.352 283 HG11 VAL 39 1HG1 VAL 39 -9.472 -7.954 -0.922 284 HG12 VAL 39 2HG1 VAL 39 -9.980 -6.781 -2.137 285 HG13 VAL 39 3HG1 VAL 39 -10.404 -8.482 -2.323 286 HG21 VAL 39 3HG2 VAL 39 -11.052 -5.447 -0.257 287 HG22 VAL 39 1HG2 VAL 39 -10.532 -6.688 0.884 288 HG23 VAL 39 2HG2 VAL 39 -12.236 -6.232 0.785 289 H PHE 40 H PHE 40 -14.484 -8.811 -1.505 290 HA PHE 40 HA PHE 40 -16.667 -7.212 -1.102 291 HB2 PHE 40 2HB PHE 40 -16.833 -9.593 -1.665 292 HB3 PHE 40 1HB PHE 40 -16.227 -10.016 -0.068 293 HD1 PHE 40 1HD PHE 40 -19.085 -8.581 -1.899 294 HD2 PHE 40 2HD PHE 40 -17.666 -10.083 1.815 295 HE1 PHE 40 1HE PHE 40 -21.388 -8.620 -1.034 296 HE2 PHE 40 2HE PHE 40 -19.965 -10.127 2.683 297 HZ PHE 40 HZ PHE 40 -21.823 -9.395 1.265 298 HA PRO 41 HA PRO 41 -18.114 -6.350 -0.375 299 HB2 PRO 41 2HB PRO 41 -19.740 -5.062 1.178 300 HB3 PRO 41 1HB PRO 41 -19.533 -6.804 1.409 301 HG2 PRO 41 2HG PRO 41 -18.507 -4.549 3.065 302 HG3 PRO 41 1HG PRO 41 -18.978 -6.178 3.567 303 HD2 PRO 41 2HD PRO 41 -16.337 -5.201 2.931 304 HD3 PRO 41 1HD PRO 41 -16.798 -6.839 3.448 305 H ALA 42 H ALA 42 -15.540 -4.595 0.485 306 HA ALA 42 HA ALA 42 -16.557 -2.094 -0.532 307 HB1 ALA 42 1HB ALA 42 -17.192 -1.910 1.820 308 HB2 ALA 42 2HB ALA 42 -15.943 -0.730 1.406 309 HB3 ALA 42 3HB ALA 42 -15.521 -2.198 2.288 310 H HIS 43 H HIS 43 -14.957 -0.538 -0.951 311 HA HIS 43 HA HIS 43 -12.536 -1.676 -1.941 312 HB2 HIS 43 2HB HIS 43 -13.466 1.204 -1.860 313 HB3 HIS 43 1HB HIS 43 -12.077 0.610 -2.752 314 HD1 HIS 43 1HD HIS 43 -15.766 0.936 -2.929 315 HD2 HIS 43 2HD HIS 43 -12.714 -0.912 -5.042 316 HE1 HIS 43 1HE HIS 43 -16.759 0.294 -5.149 317 H LYS 44 H LYS 44 -10.729 -1.855 -0.880 318 HA LYS 44 HA LYS 44 -10.259 -0.127 1.452 319 HB2 LYS 44 2HB LYS 44 -9.316 -2.955 0.957 320 HB3 LYS 44 1HB LYS 44 -8.932 -1.916 2.340 321 HG2 LYS 44 2HG LYS 44 -11.177 -1.968 3.127 322 HG3 LYS 44 1HG LYS 44 -11.753 -2.715 1.639 323 HD2 LYS 44 2HD LYS 44 -10.702 -4.763 2.145 324 HD3 LYS 44 1HD LYS 44 -9.764 -4.074 3.460 325 HE2 LYS 44 2HE LYS 44 -11.606 -5.389 4.340 326 HE3 LYS 44 1HE LYS 44 -11.867 -3.690 4.706 327 HZ1 LYS 44 3HZ LYS 44 -13.868 -4.764 3.968 328 HZ2 LYS 44 1HZ LYS 44 -13.161 -5.206 2.501 329 HZ3 LYS 44 2HZ LYS 44 -13.442 -3.556 2.900 330 H CYS 45 H CYS 45 -7.963 0.397 1.838 331 HA CYS 45 HA CYS 45 -6.557 0.765 -0.669 332 HB2 CYS 45 2HB CYS 45 -5.949 1.709 2.133 333 HB3 CYS 45 1HB CYS 45 -4.936 2.030 0.738 334 H ILE 46 H ILE 46 -5.328 -0.828 -1.273 335 HA ILE 46 HA ILE 46 -4.024 -2.359 0.833 336 HB ILE 46 HB ILE 46 -4.285 -3.149 -2.095 337 HG12 ILE 46 2HG1 ILE 46 -6.544 -2.997 -1.150 338 HG13 ILE 46 1HG1 ILE 46 -6.055 -4.669 -1.434 339 HG21 ILE 46 1HG2 ILE 46 -3.657 -4.686 0.401 340 HG22 ILE 46 2HG2 ILE 46 -2.494 -4.250 -0.852 341 HG23 ILE 46 3HG2 ILE 46 -3.808 -5.397 -1.199 342 HD11 ILE 46 3HD1 ILE 46 -7.314 -4.388 0.657 343 HD12 ILE 46 1HD1 ILE 46 -6.063 -3.300 1.256 344 HD13 ILE 46 2HD1 ILE 46 -5.686 -4.998 0.932 345 H CYS 47 H CYS 47 -1.848 -2.365 0.907 346 HA CYS 47 HA CYS 47 -0.554 -0.259 -0.598 347 HB2 CYS 47 2HB CYS 47 0.492 -1.984 1.662 348 HB3 CYS 47 1HB CYS 47 1.256 -0.531 1.022 349 H TYR 48 H TYR 48 1.616 -0.678 -1.550 350 HA TYR 48 HA TYR 48 1.819 -3.412 -2.631 351 HB2 TYR 48 2HB TYR 48 1.915 -0.824 -4.126 352 HB3 TYR 48 1HB TYR 48 2.461 -2.349 -4.801 353 HD1 TYR 48 2HD TYR 48 0.819 -4.118 -5.319 354 HD2 TYR 48 1HD TYR 48 -0.434 -0.312 -3.856 355 HE1 TYR 48 2HE TYR 48 -1.447 -4.596 -6.046 356 HE2 TYR 48 1HE TYR 48 -2.716 -0.795 -4.594 357 HH TYR 48 HH TYR 48 -3.849 -2.186 -6.169 358 H PHE 49 H PHE 49 3.752 -4.260 -2.523 359 HA PHE 49 HA PHE 49 6.076 -2.538 -2.118 360 HB2 PHE 49 2HB PHE 49 5.472 -5.349 -1.213 361 HB3 PHE 49 1HB PHE 49 7.092 -4.663 -1.148 362 HD1 PHE 49 1HD PHE 49 3.686 -4.472 0.210 363 HD2 PHE 49 2HD PHE 49 7.672 -3.039 0.468 364 HE1 PHE 49 1HE PHE 49 3.185 -3.433 2.396 365 HE2 PHE 49 2HE PHE 49 7.169 -2.021 2.638 366 HZ PHE 49 HZ PHE 49 4.917 -2.229 3.595 367 HA PRO 50 HA PRO 50 7.555 -4.108 -5.957 368 HB2 PRO 50 2HB PRO 50 10.137 -3.440 -5.827 369 HB3 PRO 50 1HB PRO 50 8.862 -2.217 -5.875 370 HG2 PRO 50 2HG PRO 50 10.478 -3.175 -3.561 371 HG3 PRO 50 1HG PRO 50 9.883 -1.545 -3.915 372 HD2 PRO 50 2HD PRO 50 8.680 -3.381 -2.153 373 HD3 PRO 50 1HD PRO 50 7.923 -1.932 -2.827 374 H CYS 51 H CYS 51 7.568 -6.237 -6.296 375 HA CYS 51 HA CYS 51 9.579 -7.888 -5.011 376 HB2 CYS 51 2HB CYS 51 7.101 -8.588 -6.598 377 HB3 CYS 51 1HB CYS 51 8.239 -9.777 -5.972
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