NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
573585 | 2m5x | 19085 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLU 1 1H GLU 1 -18.399 8.515 -5.606 2 H2 GLU 1 2H GLU 1 -18.511 6.910 -5.980 3 H3 GLU 1 3H GLU 1 -19.763 7.667 -5.220 4 HA GLU 1 HA GLU 1 -17.090 7.162 -4.078 5 HB2 GLU 1 1HB GLU 1 -18.108 9.324 -3.379 6 HB3 GLU 1 2HB GLU 1 -19.558 8.459 -2.859 7 HG2 GLU 1 1HG GLU 1 -18.217 7.248 -1.151 8 HG3 GLU 1 2HG GLU 1 -16.774 8.140 -1.660 9 H ALA 2 H ALA 2 -16.973 5.426 -2.651 10 HA ALA 2 HA ALA 2 -19.398 3.959 -1.881 11 HB1 ALA 2 3HB ALA 2 -17.121 2.627 -3.480 12 HB2 ALA 2 1HB ALA 2 -18.534 1.798 -2.768 13 HB3 ALA 2 2HB ALA 2 -18.756 2.930 -4.115 14 H ALA 3 H ALA 3 -17.228 1.776 -1.275 15 HA ALA 3 HA ALA 3 -15.980 2.893 1.108 16 HB1 ALA 3 3HB ALA 3 -16.354 0.425 0.808 17 HB2 ALA 3 1HB ALA 3 -15.249 0.443 -0.590 18 HB3 ALA 3 2HB ALA 3 -14.631 0.800 1.038 19 H VAL 4 H VAL 4 -13.440 3.096 1.106 20 HA VAL 4 HA VAL 4 -12.762 4.501 -1.414 21 HB VAL 4 HB VAL 4 -11.103 5.791 -0.085 22 HG11 VAL 4 1HG1 VAL 4 -13.417 6.639 -0.408 23 HG12 VAL 4 2HG1 VAL 4 -13.914 5.853 1.110 24 HG13 VAL 4 3HG1 VAL 4 -12.720 7.173 1.135 25 HG21 VAL 4 3HG2 VAL 4 -12.278 4.303 2.332 26 HG22 VAL 4 1HG2 VAL 4 -10.609 4.158 1.717 27 HG23 VAL 4 2HG2 VAL 4 -11.170 5.688 2.405 28 H CYS 5 H CYS 5 -11.541 2.125 0.798 29 HA CYS 5 HA CYS 5 -9.668 1.308 -1.355 30 HB2 CYS 5 1HB CYS 5 -9.263 1.022 1.630 31 HB3 CYS 5 2HB CYS 5 -8.295 0.194 0.406 32 H THR 6 H THR 6 -9.317 -0.989 -1.560 33 HA THR 6 HA THR 6 -11.764 -2.545 -1.087 34 HB THR 6 HB THR 6 -10.445 -4.286 -2.337 35 HG1 THR 6 1HG THR 6 -8.453 -3.452 -3.304 36 HG21 THR 6 1HG2 THR 6 -10.384 -1.588 -3.736 37 HG22 THR 6 2HG2 THR 6 -11.835 -2.606 -3.572 38 HG23 THR 6 3HG2 THR 6 -10.439 -3.190 -4.503 39 H THR 7 H THR 7 -11.268 -4.892 -0.256 40 HA THR 7 HA THR 7 -9.513 -4.700 2.143 41 HB THR 7 HB THR 7 -10.805 -6.773 2.846 42 HG1 THR 7 1HG THR 7 -12.541 -7.364 1.594 43 HG21 THR 7 1HG2 THR 7 -11.498 -4.480 3.584 44 HG22 THR 7 2HG2 THR 7 -12.864 -5.602 3.419 45 HG23 THR 7 3HG2 THR 7 -12.568 -4.379 2.164 46 H GLU 8 H GLU 8 -8.851 -5.192 -0.741 47 HA GLU 8 HA GLU 8 -8.082 -7.949 -1.050 48 HB2 GLU 8 1HB GLU 8 -8.508 -6.292 -2.902 49 HB3 GLU 8 2HB GLU 8 -7.013 -5.469 -2.443 50 HG2 GLU 8 1HG GLU 8 -5.776 -7.619 -2.919 51 HG3 GLU 8 2HG GLU 8 -7.289 -8.285 -3.547 52 H TRP 9 H TRP 9 -6.284 -9.007 -0.317 53 HA TRP 9 HA TRP 9 -4.097 -7.457 0.923 54 HB2 TRP 9 1HB TRP 9 -4.768 -9.596 1.949 55 HB3 TRP 9 2HB TRP 9 -4.425 -10.446 0.434 56 HD1 TRP 9 HD TRP 9 -2.035 -11.462 0.296 57 HE1 TRP 9 1HE TRP 9 0.194 -11.192 1.458 58 HE3 TRP 9 3HE TRP 9 -3.247 -7.419 3.183 59 HZ2 TRP 9 2HZ TRP 9 1.368 -9.384 3.313 60 HZ3 TRP 9 3HZ TRP 9 -1.464 -6.415 4.613 61 HH2 TRP 9 HH TRP 9 0.819 -7.393 4.678 62 H ASP 10 H ASP 10 -3.044 -6.326 -0.629 63 HA ASP 10 HA ASP 10 -1.613 -7.929 -2.695 64 HB2 ASP 10 1HB ASP 10 -3.627 -6.835 -3.747 65 HB3 ASP 10 2HB ASP 10 -2.969 -5.267 -3.280 66 HA PRO 11 HA PRO 11 0.502 -5.087 0.239 67 HB2 PRO 11 1HB PRO 11 2.854 -6.554 0.568 68 HB3 PRO 11 2HB PRO 11 1.375 -6.724 1.563 69 HG2 PRO 11 1HG PRO 11 2.220 -8.361 -0.813 70 HG3 PRO 11 2HG PRO 11 1.619 -8.894 0.766 71 HD2 PRO 11 1HD PRO 11 -0.006 -8.782 -1.340 72 HD3 PRO 11 2HD PRO 11 -0.576 -8.202 0.273 73 H VAL 12 H VAL 12 1.823 -3.494 -0.008 74 HA VAL 12 HA VAL 12 3.866 -3.522 -2.167 75 HB VAL 12 HB VAL 12 3.154 -1.220 -2.827 76 HG11 VAL 12 1HG1 VAL 12 2.459 -3.185 -4.181 77 HG12 VAL 12 2HG1 VAL 12 0.945 -3.262 -3.257 78 HG13 VAL 12 3HG1 VAL 12 1.294 -1.850 -4.274 79 HG21 VAL 12 3HG2 VAL 12 1.889 -0.655 -0.766 80 HG22 VAL 12 1HG2 VAL 12 0.966 -0.347 -2.240 81 HG23 VAL 12 2HG2 VAL 12 0.608 -1.788 -1.260 82 H CYS 13 H CYS 13 5.302 -1.541 -1.809 83 HA CYS 13 HA CYS 13 5.279 -0.710 1.060 84 HB2 CYS 13 1HB CYS 13 6.819 -2.582 0.823 85 HB3 CYS 13 2HB CYS 13 7.586 -1.787 -0.546 86 H GLY 14 H GLY 14 5.689 1.379 1.398 87 HA2 GLY 14 1HA GLY 14 5.849 3.094 -0.960 88 HA3 GLY 14 2HA GLY 14 5.696 3.603 0.727 89 H LYS 15 H LYS 15 7.233 5.157 -0.694 90 HA LYS 15 HA LYS 15 10.022 4.331 -0.790 91 HB2 LYS 15 1HB LYS 15 8.720 7.076 -0.867 92 HB3 LYS 15 2HB LYS 15 10.452 6.782 -1.083 93 HG2 LYS 15 1HG LYS 15 9.889 5.273 -2.996 94 HG3 LYS 15 2HG LYS 15 8.216 5.794 -2.865 95 HD2 LYS 15 1HD LYS 15 8.974 8.152 -3.202 96 HD3 LYS 15 2HD LYS 15 10.619 7.536 -3.464 97 HE2 LYS 15 1HE LYS 15 8.143 6.895 -5.127 98 HE3 LYS 15 2HE LYS 15 9.509 7.914 -5.618 99 HZ1 LYS 15 3HZ LYS 15 9.520 4.984 -5.177 100 HZ2 LYS 15 1HZ LYS 15 10.909 5.856 -5.362 101 HZ3 LYS 15 2HZ LYS 15 9.804 5.784 -6.588 102 H ASP 16 H ASP 16 7.967 5.191 1.761 103 HA ASP 16 HA ASP 16 10.184 6.116 3.489 104 HB2 ASP 16 1HB ASP 16 8.465 6.645 5.089 105 HB3 ASP 16 2HB ASP 16 7.972 7.281 3.513 106 H GLY 17 H GLY 17 9.337 3.227 2.361 107 HA2 GLY 17 1HA GLY 17 10.053 1.168 3.119 108 HA3 GLY 17 2HA GLY 17 10.443 1.880 4.682 109 H LYS 18 H LYS 18 7.254 2.746 4.220 110 HA LYS 18 HA LYS 18 6.491 0.609 6.081 111 HB2 LYS 18 1HB LYS 18 4.918 2.921 4.916 112 HB3 LYS 18 2HB LYS 18 4.310 1.803 6.145 113 HG2 LYS 18 1HG LYS 18 6.164 2.491 7.646 114 HG3 LYS 18 2HG LYS 18 6.690 3.652 6.414 115 HD2 LYS 18 1HD LYS 18 4.433 4.727 6.534 116 HD3 LYS 18 2HD LYS 18 4.017 3.626 7.861 117 HE2 LYS 18 1HE LYS 18 4.750 5.781 8.757 118 HE3 LYS 18 2HE LYS 18 5.932 4.521 9.179 119 HZ1 LYS 18 3HZ LYS 18 6.234 6.273 6.808 120 HZ2 LYS 18 1HZ LYS 18 7.375 5.292 7.480 121 HZ3 LYS 18 2HZ LYS 18 6.888 6.649 8.284 122 H THR 19 H THR 19 5.222 -1.070 5.785 123 HA THR 19 HA THR 19 4.531 -1.877 3.049 124 HB THR 19 HB THR 19 4.018 -3.224 5.753 125 HG1 THR 19 1HG THR 19 6.001 -3.902 5.573 126 HG21 THR 19 1HG2 THR 19 2.478 -4.093 4.086 127 HG22 THR 19 2HG2 THR 19 3.765 -5.280 4.362 128 HG23 THR 19 3HG2 THR 19 3.797 -4.262 2.901 129 H TYR 20 H TYR 20 2.574 -1.603 2.147 130 HA TYR 20 HA TYR 20 0.281 -0.909 3.950 131 HB2 TYR 20 1HB TYR 20 0.928 -0.010 1.135 132 HB3 TYR 20 2HB TYR 20 -0.653 0.214 1.891 133 HD1 TYR 20 1HD TYR 20 -0.962 1.763 3.764 134 HD2 TYR 20 2HD TYR 20 2.896 1.273 1.934 135 HE1 TYR 20 1HE TYR 20 -0.142 3.809 4.930 136 HE2 TYR 20 2HE TYR 20 3.705 3.331 3.087 137 HH TYR 20 HH TYR 20 1.607 5.246 5.243 138 H SER 21 H SER 21 -1.577 -2.083 3.719 139 HA SER 21 HA SER 21 -1.261 -4.731 2.878 140 HB2 SER 21 1HB SER 21 -4.004 -3.524 2.975 141 HB3 SER 21 2HB SER 21 -3.405 -5.050 3.663 142 HG SER 21 HG SER 21 -2.551 -3.963 5.344 143 H ASN 22 H ASN 22 -3.274 -2.228 1.230 144 HA ASN 22 HA ASN 22 -2.631 -3.664 -1.290 145 HB2 ASN 22 1HB ASN 22 -4.716 -2.574 -2.262 146 HB3 ASN 22 2HB ASN 22 -4.922 -3.956 -1.201 147 HD21 ASN 22 2HD2 ASN 22 -6.551 -3.781 0.071 148 HD22 ASN 22 1HD2 ASN 22 -7.117 -2.296 0.807 149 H LEU 23 H LEU 23 -2.785 -2.101 -3.204 150 HA LEU 23 HA LEU 23 -0.955 0.057 -2.851 151 HB2 LEU 23 1HB LEU 23 -1.379 -1.227 -4.953 152 HB3 LEU 23 2HB LEU 23 -2.947 -0.439 -5.082 153 HG LEU 23 HG LEU 23 -1.808 1.758 -5.331 154 HD11 LEU 23 1HD1 LEU 23 0.316 1.278 -4.176 155 HD12 LEU 23 2HD1 LEU 23 0.609 1.816 -5.838 156 HD13 LEU 23 3HD1 LEU 23 0.742 0.090 -5.431 157 HD21 LEU 23 3HD2 LEU 23 -2.505 0.440 -7.285 158 HD22 LEU 23 1HD2 LEU 23 -0.934 -0.399 -7.293 159 HD23 LEU 23 2HD2 LEU 23 -1.020 1.348 -7.625 160 H CYS 24 H CYS 24 -4.484 -0.081 -2.585 161 HA CYS 24 HA CYS 24 -4.961 2.714 -2.963 162 HB2 CYS 24 1HB CYS 24 -6.777 1.070 -2.958 163 HB3 CYS 24 2HB CYS 24 -6.478 0.717 -1.257 164 H TRP 25 H TRP 25 -4.359 0.801 0.054 165 HA TRP 25 HA TRP 25 -4.525 3.096 1.742 166 HB2 TRP 25 1HB TRP 25 -3.024 0.483 2.110 167 HB3 TRP 25 2HB TRP 25 -3.183 1.729 3.358 168 HD1 TRP 25 HD TRP 25 -4.816 -1.367 2.411 169 HE1 TRP 25 1HE TRP 25 -7.179 -1.594 3.317 170 HE3 TRP 25 3HE TRP 25 -5.534 3.527 3.718 171 HZ2 TRP 25 2HZ TRP 25 -9.152 0.122 4.451 172 HZ3 TRP 25 3HZ TRP 25 -7.730 4.186 4.722 173 HH2 TRP 25 HH TRP 25 -9.518 2.484 5.079 174 H LEU 26 H LEU 26 -1.850 1.843 -0.205 175 HA LEU 26 HA LEU 26 0.196 3.526 0.924 176 HB2 LEU 26 1HB LEU 26 0.639 1.577 -0.486 177 HB3 LEU 26 2HB LEU 26 -0.178 2.310 -1.831 178 HG LEU 26 HG LEU 26 2.336 2.118 -1.903 179 HD11 LEU 26 1HD1 LEU 26 2.578 4.125 -3.212 180 HD12 LEU 26 2HD1 LEU 26 1.178 4.870 -2.429 181 HD13 LEU 26 3HD1 LEU 26 0.958 3.455 -3.483 182 HD21 LEU 26 3HD2 LEU 26 2.178 4.559 -0.134 183 HD22 LEU 26 1HD2 LEU 26 3.619 3.947 -0.962 184 HD23 LEU 26 2HD2 LEU 26 2.850 2.973 0.305 185 H ASN 27 H ASN 27 -2.105 3.925 -1.796 186 HA ASN 27 HA ASN 27 -1.174 6.525 -2.554 187 HB2 ASN 27 1HB ASN 27 -2.534 5.053 -4.013 188 HB3 ASN 27 2HB ASN 27 -3.909 5.238 -2.913 189 HD21 ASN 27 2HD2 ASN 27 -1.573 7.642 -4.162 190 HD22 ASN 27 1HD2 ASN 27 -2.794 8.655 -4.890 191 H GLU 28 H GLU 28 -3.783 5.474 -0.324 192 HA GLU 28 HA GLU 28 -4.784 8.113 0.194 193 HB2 GLU 28 1HB GLU 28 -4.797 5.588 1.889 194 HB3 GLU 28 2HB GLU 28 -5.667 7.066 2.312 195 HG2 GLU 28 1HG GLU 28 -6.144 5.392 -0.174 196 HG3 GLU 28 2HG GLU 28 -7.155 5.411 1.272 197 H ALA 29 H ALA 29 -2.051 6.291 1.531 198 HA ALA 29 HA ALA 29 -1.614 8.165 3.713 199 HB1 ALA 29 3HB ALA 29 0.154 6.031 2.464 200 HB2 ALA 29 1HB ALA 29 0.531 6.935 3.951 201 HB3 ALA 29 2HB ALA 29 -0.883 5.855 3.897 202 H GLY 30 H GLY 30 -0.965 8.190 0.328 203 HA2 GLY 30 1HA GLY 30 -0.177 9.984 -0.891 204 HA3 GLY 30 2HA GLY 30 0.259 10.807 0.608 205 H VAL 31 H VAL 31 1.639 7.696 0.527 206 HA VAL 31 HA VAL 31 4.261 8.902 0.032 207 HB VAL 31 HB VAL 31 4.046 5.942 0.336 208 HG11 VAL 31 1HG1 VAL 31 5.738 8.035 1.749 209 HG12 VAL 31 2HG1 VAL 31 5.975 6.276 1.774 210 HG13 VAL 31 3HG1 VAL 31 6.200 7.169 0.261 211 HG21 VAL 31 3HG2 VAL 31 3.238 7.818 2.588 212 HG22 VAL 31 1HG2 VAL 31 2.324 6.441 1.912 213 HG23 VAL 31 2HG2 VAL 31 3.800 6.149 2.845 214 H GLY 32 H GLY 32 5.553 8.392 -1.675 215 HA2 GLY 32 1HA GLY 32 4.296 7.415 -4.093 216 HA3 GLY 32 2HA GLY 32 6.030 7.755 -3.873 217 H LEU 33 H LEU 33 4.715 5.416 -5.150 218 HA LEU 33 HA LEU 33 5.069 3.139 -3.376 219 HB2 LEU 33 1HB LEU 33 3.577 3.151 -5.364 220 HB3 LEU 33 2HB LEU 33 4.977 3.376 -6.403 221 HG LEU 33 HG LEU 33 5.811 1.132 -5.745 222 HD11 LEU 33 1HD1 LEU 33 4.240 -0.415 -4.629 223 HD12 LEU 33 2HD1 LEU 33 3.140 0.946 -4.310 224 HD13 LEU 33 3HD1 LEU 33 4.750 0.899 -3.559 225 HD21 LEU 33 3HD2 LEU 33 4.144 -0.126 -7.046 226 HD22 LEU 33 1HD2 LEU 33 4.475 1.454 -7.783 227 HD23 LEU 33 2HD2 LEU 33 2.978 1.204 -6.854 228 H ASP 34 H ASP 34 6.864 1.731 -3.260 229 HA ASP 34 HA ASP 34 9.200 2.501 -4.955 230 HB2 ASP 34 1HB ASP 34 9.192 3.055 -2.338 231 HB3 ASP 34 2HB ASP 34 9.748 1.387 -2.240 232 H HIS 35 H HIS 35 8.042 -0.097 -2.731 233 HA HIS 35 HA HIS 35 9.134 -2.032 -4.742 234 HB2 HIS 35 1HB HIS 35 8.672 -2.680 -1.835 235 HB3 HIS 35 2HB HIS 35 9.580 -3.599 -3.023 236 HD1 HIS 35 1HD HIS 35 11.883 -2.297 -3.913 237 HD2 HIS 35 2HD HIS 35 10.203 -0.989 -0.317 238 HE1 HIS 35 1HE HIS 35 13.698 -1.009 -2.686 239 H GLU 36 H GLU 36 7.973 -4.046 -4.976 240 HA GLU 36 HA GLU 36 5.059 -3.871 -4.307 241 HB2 GLU 36 1HB GLU 36 6.645 -5.688 -6.179 242 HB3 GLU 36 2HB GLU 36 4.923 -5.879 -5.824 243 HG2 GLU 36 1HG GLU 36 4.429 -3.728 -6.848 244 HG3 GLU 36 2HG GLU 36 6.150 -3.421 -7.114 245 H GLY 37 H GLY 37 4.283 -5.657 -2.969 246 HA2 GLY 37 1HA GLY 37 4.586 -7.526 -1.582 247 HA3 GLY 37 2HA GLY 37 6.327 -7.513 -1.922 248 H GLU 38 H GLU 38 5.905 -7.896 0.586 249 HA GLU 38 HA GLU 38 5.442 -5.476 2.128 250 HB2 GLU 38 1HB GLU 38 6.551 -8.186 2.947 251 HB3 GLU 38 2HB GLU 38 6.007 -6.915 4.048 252 HG2 GLU 38 1HG GLU 38 3.714 -7.113 3.083 253 HG3 GLU 38 2HG GLU 38 4.276 -8.450 2.075 254 H CYS 39 H CYS 39 6.981 -4.615 3.680 255 HA CYS 39 HA CYS 39 9.850 -4.850 2.832 256 HB2 CYS 39 1HB CYS 39 8.150 -2.525 3.711 257 HB3 CYS 39 2HB CYS 39 9.843 -2.563 4.205 258 H LEU 40 H LEU 40 11.320 -4.351 4.692 259 HA LEU 40 HA LEU 40 10.317 -4.824 7.391 260 HB2 LEU 40 1HB LEU 40 11.594 -6.723 7.878 261 HB3 LEU 40 2HB LEU 40 10.790 -7.147 6.378 262 HG LEU 40 HG LEU 40 13.697 -6.273 6.609 263 HD11 LEU 40 1HD1 LEU 40 14.204 -8.661 6.327 264 HD12 LEU 40 2HD1 LEU 40 12.465 -9.040 6.338 265 HD13 LEU 40 3HD1 LEU 40 13.248 -8.374 7.791 266 HD21 LEU 40 3HD2 LEU 40 13.902 -7.329 4.341 267 HD22 LEU 40 1HD2 LEU 40 12.906 -5.864 4.358 268 HD23 LEU 40 2HD2 LEU 40 12.126 -7.464 4.287 Start of MODEL 2 1 H1 GLU 1 1H GLU 1 -5.052 4.758 -6.813 2 H2 GLU 1 2H GLU 1 -5.288 3.232 -6.236 3 H3 GLU 1 3H GLU 1 -5.466 3.532 -7.846 4 HA GLU 1 HA GLU 1 -7.153 4.751 -5.759 5 HB2 GLU 1 1HB GLU 1 -7.314 4.610 -8.787 6 HB3 GLU 1 2HB GLU 1 -8.668 5.117 -7.771 7 HG2 GLU 1 1HG GLU 1 -7.345 6.999 -6.901 8 HG3 GLU 1 2HG GLU 1 -5.965 6.499 -7.891 9 H ALA 2 H ALA 2 -9.514 3.913 -6.056 10 HA ALA 2 HA ALA 2 -9.814 1.114 -6.824 11 HB1 ALA 2 3HB ALA 2 -10.246 0.293 -4.566 12 HB2 ALA 2 1HB ALA 2 -8.623 1.009 -4.576 13 HB3 ALA 2 2HB ALA 2 -9.978 1.917 -3.877 14 H ALA 3 H ALA 3 -12.180 0.838 -5.129 15 HA ALA 3 HA ALA 3 -14.072 2.742 -6.201 16 HB1 ALA 3 3HB ALA 3 -15.546 1.891 -4.311 17 HB2 ALA 3 1HB ALA 3 -14.903 0.600 -5.348 18 HB3 ALA 3 2HB ALA 3 -14.175 0.898 -3.753 19 H VAL 4 H VAL 4 -12.987 2.265 -2.861 20 HA VAL 4 HA VAL 4 -11.803 4.943 -2.931 21 HB VAL 4 HB VAL 4 -12.549 5.090 -0.345 22 HG11 VAL 4 1HG1 VAL 4 -12.856 6.866 -2.025 23 HG12 VAL 4 2HG1 VAL 4 -14.300 6.039 -2.651 24 HG13 VAL 4 3HG1 VAL 4 -14.295 6.699 -0.998 25 HG21 VAL 4 3HG2 VAL 4 -14.905 4.461 -0.018 26 HG22 VAL 4 1HG2 VAL 4 -15.006 3.810 -1.666 27 HG23 VAL 4 2HG2 VAL 4 -13.973 3.019 -0.446 28 H CYS 5 H CYS 5 -12.398 2.014 -1.187 29 HA CYS 5 HA CYS 5 -9.486 1.699 -0.787 30 HB2 CYS 5 1HB CYS 5 -11.105 1.773 1.275 31 HB3 CYS 5 2HB CYS 5 -11.464 0.105 0.813 32 H THR 6 H THR 6 -8.652 -0.540 -1.080 33 HA THR 6 HA THR 6 -10.267 -2.182 -2.976 34 HB THR 6 HB THR 6 -8.096 -3.537 -2.932 35 HG1 THR 6 1HG THR 6 -7.314 -2.796 -0.955 36 HG21 THR 6 1HG2 THR 6 -6.803 -2.139 -4.365 37 HG22 THR 6 2HG2 THR 6 -7.536 -0.672 -3.690 38 HG23 THR 6 3HG2 THR 6 -8.510 -1.777 -4.695 39 H THR 7 H THR 7 -10.680 -4.436 -2.203 40 HA THR 7 HA THR 7 -10.329 -4.720 0.722 41 HB THR 7 HB THR 7 -11.990 -6.605 0.539 42 HG1 THR 7 1HG THR 7 -12.994 -6.886 -1.444 43 HG21 THR 7 1HG2 THR 7 -13.022 -4.012 -0.689 44 HG22 THR 7 2HG2 THR 7 -12.759 -4.266 1.055 45 HG23 THR 7 3HG2 THR 7 -13.967 -5.235 0.186 46 H GLU 8 H GLU 8 -8.894 -5.245 -1.873 47 HA GLU 8 HA GLU 8 -8.035 -8.000 -1.695 48 HB2 GLU 8 1HB GLU 8 -7.095 -5.658 -3.367 49 HB3 GLU 8 2HB GLU 8 -6.352 -7.261 -3.429 50 HG2 GLU 8 1HG GLU 8 -7.826 -7.641 -5.060 51 HG3 GLU 8 2HG GLU 8 -8.945 -7.969 -3.740 52 H TRP 9 H TRP 9 -6.448 -8.868 -0.635 53 HA TRP 9 HA TRP 9 -4.579 -7.342 1.018 54 HB2 TRP 9 1HB TRP 9 -5.075 -9.607 1.711 55 HB3 TRP 9 2HB TRP 9 -4.756 -10.237 0.091 56 HD1 TRP 9 HD TRP 9 -2.351 -11.158 -0.335 57 HE1 TRP 9 1HE TRP 9 -0.148 -11.253 0.900 58 HE3 TRP 9 3HE TRP 9 -3.530 -7.899 3.427 59 HZ2 TRP 9 2HZ TRP 9 0.994 -10.067 3.222 60 HZ3 TRP 9 3HZ TRP 9 -1.772 -7.379 5.123 61 HH2 TRP 9 HH TRP 9 0.461 -8.470 5.029 62 H ASP 10 H ASP 10 -3.268 -6.002 -0.078 63 HA ASP 10 HA ASP 10 -1.761 -7.137 -2.389 64 HB2 ASP 10 1HB ASP 10 -3.743 -5.767 -3.183 65 HB3 ASP 10 2HB ASP 10 -3.074 -4.372 -2.349 66 HA PRO 11 HA PRO 11 0.591 -4.836 0.788 67 HB2 PRO 11 1HB PRO 11 2.825 -6.464 0.885 68 HB3 PRO 11 2HB PRO 11 1.406 -6.632 1.953 69 HG2 PRO 11 1HG PRO 11 2.106 -8.158 -0.500 70 HG3 PRO 11 2HG PRO 11 1.430 -8.723 1.033 71 HD2 PRO 11 1HD PRO 11 -0.114 -8.339 -1.163 72 HD3 PRO 11 2HD PRO 11 -0.719 -8.005 0.509 73 H VAL 12 H VAL 12 1.936 -3.289 0.417 74 HA VAL 12 HA VAL 12 3.801 -3.387 -1.886 75 HB VAL 12 HB VAL 12 2.990 -1.035 -2.488 76 HG11 VAL 12 1HG1 VAL 12 1.229 -1.798 -3.987 77 HG12 VAL 12 2HG1 VAL 12 2.487 -3.042 -3.887 78 HG13 VAL 12 3HG1 VAL 12 0.963 -3.250 -2.997 79 HG21 VAL 12 3HG2 VAL 12 0.473 -1.886 -0.990 80 HG22 VAL 12 1HG2 VAL 12 1.637 -0.667 -0.417 81 HG23 VAL 12 2HG2 VAL 12 0.718 -0.385 -1.906 82 H CYS 13 H CYS 13 5.333 -1.557 -1.692 83 HA CYS 13 HA CYS 13 5.533 -0.598 1.132 84 HB2 CYS 13 1HB CYS 13 6.924 -2.602 0.752 85 HB3 CYS 13 2HB CYS 13 7.698 -1.790 -0.600 86 H GLY 14 H GLY 14 5.849 1.510 1.283 87 HA2 GLY 14 1HA GLY 14 5.965 3.041 -1.203 88 HA3 GLY 14 2HA GLY 14 5.799 3.681 0.435 89 H LYS 15 H LYS 15 7.304 5.170 -1.061 90 HA LYS 15 HA LYS 15 10.103 4.467 -1.192 91 HB2 LYS 15 1HB LYS 15 8.675 7.153 -1.119 92 HB3 LYS 15 2HB LYS 15 10.416 6.964 -1.377 93 HG2 LYS 15 1HG LYS 15 9.908 5.538 -3.369 94 HG3 LYS 15 2HG LYS 15 8.204 5.912 -3.166 95 HD2 LYS 15 1HD LYS 15 8.694 8.311 -3.447 96 HD3 LYS 15 2HD LYS 15 10.417 7.921 -3.657 97 HE2 LYS 15 1HE LYS 15 9.828 6.491 -5.615 98 HE3 LYS 15 2HE LYS 15 8.127 6.962 -5.431 99 HZ1 LYS 15 3HZ LYS 15 8.794 9.263 -5.834 100 HZ2 LYS 15 1HZ LYS 15 9.249 8.306 -7.099 101 HZ3 LYS 15 2HZ LYS 15 10.373 8.818 -6.005 102 H ASP 16 H ASP 16 8.074 5.434 1.409 103 HA ASP 16 HA ASP 16 10.241 6.360 3.150 104 HB2 ASP 16 1HB ASP 16 7.824 7.163 3.188 105 HB3 ASP 16 2HB ASP 16 7.382 5.577 3.839 106 H GLY 17 H GLY 17 9.567 3.387 1.925 107 HA2 GLY 17 1HA GLY 17 10.390 1.328 2.556 108 HA3 GLY 17 2HA GLY 17 10.977 2.038 4.063 109 H LYS 18 H LYS 18 7.826 2.906 4.024 110 HA LYS 18 HA LYS 18 7.210 0.833 5.976 111 HB2 LYS 18 1HB LYS 18 5.400 3.044 4.949 112 HB3 LYS 18 2HB LYS 18 5.212 2.119 6.440 113 HG2 LYS 18 1HG LYS 18 7.405 4.132 5.807 114 HG3 LYS 18 2HG LYS 18 6.047 4.373 6.908 115 HD2 LYS 18 1HD LYS 18 6.939 2.511 8.341 116 HD3 LYS 18 2HD LYS 18 8.349 2.405 7.270 117 HE2 LYS 18 1HE LYS 18 7.518 4.851 8.889 118 HE3 LYS 18 2HE LYS 18 8.841 3.740 9.285 119 HZ1 LYS 18 3HZ LYS 18 8.693 5.675 7.058 120 HZ2 LYS 18 1HZ LYS 18 9.765 4.424 7.013 121 HZ3 LYS 18 2HZ LYS 18 9.850 5.545 8.223 122 H THR 19 H THR 19 5.929 -0.870 5.780 123 HA THR 19 HA THR 19 4.893 -1.581 3.126 124 HB THR 19 HB THR 19 4.750 -3.089 5.784 125 HG1 THR 19 1HG THR 19 6.653 -3.995 5.205 126 HG21 THR 19 1HG2 THR 19 4.369 -3.962 2.886 127 HG22 THR 19 2HG2 THR 19 3.149 -3.983 4.183 128 HG23 THR 19 3HG2 THR 19 4.540 -5.080 4.262 129 H TYR 20 H TYR 20 2.801 -1.465 2.532 130 HA TYR 20 HA TYR 20 0.774 -0.880 4.670 131 HB2 TYR 20 1HB TYR 20 0.911 -0.025 1.753 132 HB3 TYR 20 2HB TYR 20 -0.513 0.176 2.780 133 HD1 TYR 20 2HD TYR 20 2.981 1.296 2.201 134 HD2 TYR 20 1HD TYR 20 -0.561 1.853 4.579 135 HE1 TYR 20 2HE TYR 20 3.931 3.398 3.140 136 HE2 TYR 20 1HE TYR 20 0.400 3.951 5.511 137 HH TYR 20 HH TYR 20 2.195 5.363 5.558 138 H SER 21 H SER 21 -0.968 -2.301 4.717 139 HA SER 21 HA SER 21 -0.434 -4.874 3.621 140 HB2 SER 21 1HB SER 21 -2.631 -5.499 4.549 141 HB3 SER 21 2HB SER 21 -1.669 -4.569 5.715 142 HG SER 21 HG SER 21 -4.078 -4.064 5.051 143 H ASN 22 H ASN 22 -2.912 -2.445 2.722 144 HA ASN 22 HA ASN 22 -3.175 -3.931 0.153 145 HB2 ASN 22 1HB ASN 22 -5.144 -1.874 1.113 146 HB3 ASN 22 2HB ASN 22 -5.304 -3.013 -0.224 147 HD21 ASN 22 2HD2 ASN 22 -7.329 -2.838 1.604 148 HD22 ASN 22 1HD2 ASN 22 -7.368 -4.292 2.570 149 H LEU 23 H LEU 23 -3.459 -2.537 -1.730 150 HA LEU 23 HA LEU 23 -1.537 -0.376 -1.873 151 HB2 LEU 23 1HB LEU 23 -2.140 -1.803 -3.794 152 HB3 LEU 23 2HB LEU 23 -3.789 -1.197 -3.743 153 HG LEU 23 HG LEU 23 -2.979 1.056 -4.380 154 HD11 LEU 23 1HD1 LEU 23 -0.275 -0.316 -4.679 155 HD12 LEU 23 2HD1 LEU 23 -0.678 0.969 -3.516 156 HD13 LEU 23 3HD1 LEU 23 -0.675 1.318 -5.252 157 HD21 LEU 23 3HD2 LEU 23 -2.129 -1.224 -6.210 158 HD22 LEU 23 1HD2 LEU 23 -2.435 0.455 -6.719 159 HD23 LEU 23 2HD2 LEU 23 -3.763 -0.531 -6.073 160 H CYS 24 H CYS 24 -4.893 -0.674 -1.075 161 HA CYS 24 HA CYS 24 -5.862 1.948 -1.462 162 HB2 CYS 24 1HB CYS 24 -7.344 0.237 -0.804 163 HB3 CYS 24 2HB CYS 24 -6.360 -0.231 0.567 164 H TRP 25 H TRP 25 -4.195 0.558 1.425 165 HA TRP 25 HA TRP 25 -4.330 3.059 2.809 166 HB2 TRP 25 1HB TRP 25 -2.468 0.734 3.338 167 HB3 TRP 25 2HB TRP 25 -2.939 2.005 4.476 168 HD1 TRP 25 HD TRP 25 -3.647 -1.436 4.026 169 HE1 TRP 25 1HE TRP 25 -5.959 -2.184 4.761 170 HE3 TRP 25 3HE TRP 25 -5.844 3.184 4.256 171 HZ2 TRP 25 2HZ TRP 25 -8.459 -0.956 5.358 172 HZ3 TRP 25 3HZ TRP 25 -8.250 3.330 4.921 173 HH2 TRP 25 HH TRP 25 -9.536 1.265 5.469 174 H LEU 26 H LEU 26 -1.936 1.617 0.639 175 HA LEU 26 HA LEU 26 0.160 3.509 1.182 176 HB2 LEU 26 1HB LEU 26 0.415 1.383 -0.052 177 HB3 LEU 26 2HB LEU 26 -0.558 2.004 -1.359 178 HG LEU 26 HG LEU 26 1.911 1.816 -1.747 179 HD11 LEU 26 1HD1 LEU 26 2.083 3.763 -3.120 180 HD12 LEU 26 2HD1 LEU 26 0.850 4.619 -2.180 181 HD13 LEU 26 3HD1 LEU 26 0.399 3.207 -3.166 182 HD21 LEU 26 3HD2 LEU 26 2.054 4.285 -0.017 183 HD22 LEU 26 1HD2 LEU 26 3.372 3.577 -0.972 184 HD23 LEU 26 2HD2 LEU 26 2.687 2.673 0.392 185 H ASN 27 H ASN 27 -2.577 3.454 -1.121 186 HA ASN 27 HA ASN 27 -1.954 5.873 -2.474 187 HB2 ASN 27 1HB ASN 27 -3.695 4.034 -3.038 188 HB3 ASN 27 2HB ASN 27 -4.778 4.874 -1.921 189 HD21 ASN 27 2HD2 ASN 27 -4.482 7.501 -2.444 190 HD22 ASN 27 1HD2 ASN 27 -4.853 7.839 -4.114 191 H GLU 28 H GLU 28 -4.017 5.272 0.424 192 HA GLU 28 HA GLU 28 -4.742 8.074 0.566 193 HB2 GLU 28 1HB GLU 28 -5.027 5.895 2.664 194 HB3 GLU 28 2HB GLU 28 -5.787 7.493 2.704 195 HG2 GLU 28 1HG GLU 28 -6.343 5.219 0.784 196 HG3 GLU 28 2HG GLU 28 -7.460 5.969 1.924 197 H ALA 29 H ALA 29 -2.052 6.228 1.841 198 HA ALA 29 HA ALA 29 -1.357 8.235 3.841 199 HB1 ALA 29 3HB ALA 29 -0.665 5.922 4.141 200 HB2 ALA 29 1HB ALA 29 0.216 5.946 2.597 201 HB3 ALA 29 2HB ALA 29 0.775 6.952 3.958 202 H GLY 30 H GLY 30 -1.012 7.928 0.408 203 HA2 GLY 30 1HA GLY 30 -0.266 9.532 -1.066 204 HA3 GLY 30 2HA GLY 30 0.217 10.541 0.299 205 H VAL 31 H VAL 31 1.679 7.511 0.619 206 HA VAL 31 HA VAL 31 4.261 8.636 -0.011 207 HB VAL 31 HB VAL 31 3.971 5.668 0.286 208 HG11 VAL 31 1HG1 VAL 31 5.804 7.720 1.587 209 HG12 VAL 31 2HG1 VAL 31 5.959 5.953 1.698 210 HG13 VAL 31 3HG1 VAL 31 6.177 6.763 0.131 211 HG21 VAL 31 3HG2 VAL 31 3.294 7.603 2.519 212 HG22 VAL 31 1HG2 VAL 31 2.344 6.220 1.910 213 HG23 VAL 31 2HG2 VAL 31 3.841 5.936 2.804 214 H GLY 32 H GLY 32 5.425 8.324 -1.810 215 HA2 GLY 32 1HA GLY 32 4.146 7.346 -4.193 216 HA3 GLY 32 2HA GLY 32 5.882 7.715 -4.020 217 H LEU 33 H LEU 33 4.367 5.334 -5.203 218 HA LEU 33 HA LEU 33 4.909 3.075 -3.484 219 HB2 LEU 33 1HB LEU 33 3.275 3.083 -5.371 220 HB3 LEU 33 2HB LEU 33 4.607 3.284 -6.504 221 HG LEU 33 HG LEU 33 5.478 1.045 -5.845 222 HD11 LEU 33 1HD1 LEU 33 4.552 0.851 -3.596 223 HD12 LEU 33 2HD1 LEU 33 3.953 -0.472 -4.606 224 HD13 LEU 33 3HD1 LEU 33 2.895 0.911 -4.244 225 HD21 LEU 33 3HD2 LEU 33 4.022 1.331 -7.808 226 HD22 LEU 33 1HD2 LEU 33 2.583 1.102 -6.785 227 HD23 LEU 33 2HD2 LEU 33 3.734 -0.233 -7.020 228 H ASP 34 H ASP 34 6.753 1.749 -3.421 229 HA ASP 34 HA ASP 34 8.955 2.521 -5.304 230 HB2 ASP 34 1HB ASP 34 9.367 3.298 -2.939 231 HB3 ASP 34 2HB ASP 34 9.345 1.610 -2.424 232 H HIS 35 H HIS 35 7.940 -0.042 -2.958 233 HA HIS 35 HA HIS 35 8.835 -2.019 -5.014 234 HB2 HIS 35 1HB HIS 35 8.536 -2.682 -2.108 235 HB3 HIS 35 2HB HIS 35 9.478 -3.511 -3.338 236 HD1 HIS 35 1HD HIS 35 11.699 -2.073 -4.210 237 HD2 HIS 35 2HD HIS 35 9.944 -0.872 -0.620 238 HE1 HIS 35 1HE HIS 35 13.391 -0.582 -3.030 239 H GLU 36 H GLU 36 7.493 -3.896 -5.302 240 HA GLU 36 HA GLU 36 4.715 -3.598 -4.221 241 HB2 GLU 36 1HB GLU 36 5.796 -5.252 -6.547 242 HB3 GLU 36 2HB GLU 36 4.140 -5.337 -5.924 243 HG2 GLU 36 1HG GLU 36 3.878 -2.901 -6.460 244 HG3 GLU 36 2HG GLU 36 5.469 -2.946 -7.239 245 H GLY 37 H GLY 37 4.007 -5.423 -2.960 246 HA2 GLY 37 1HA GLY 37 4.388 -7.424 -1.773 247 HA3 GLY 37 2HA GLY 37 6.077 -7.447 -2.326 248 H GLU 38 H GLU 38 5.684 -7.916 0.247 249 HA GLU 38 HA GLU 38 5.529 -5.583 1.917 250 HB2 GLU 38 1HB GLU 38 6.800 -8.224 2.673 251 HB3 GLU 38 2HB GLU 38 5.991 -7.071 3.727 252 HG2 GLU 38 1HG GLU 38 4.325 -8.660 3.541 253 HG3 GLU 38 2HG GLU 38 3.904 -7.644 2.191 254 H CYS 39 H CYS 39 7.079 -4.609 3.221 255 HA CYS 39 HA CYS 39 9.968 -5.223 2.653 256 HB2 CYS 39 1HB CYS 39 8.609 -2.685 3.673 257 HB3 CYS 39 2HB CYS 39 10.328 -3.004 3.882 258 H LEU 40 H LEU 40 11.205 -5.122 4.788 259 HA LEU 40 HA LEU 40 9.612 -5.505 7.229 260 HB2 LEU 40 1HB LEU 40 9.783 -7.797 6.217 261 HB3 LEU 40 2HB LEU 40 11.532 -7.596 6.115 262 HG LEU 40 HG LEU 40 11.676 -7.524 8.580 263 HD11 LEU 40 1HD1 LEU 40 8.676 -8.038 8.448 264 HD12 LEU 40 2HD1 LEU 40 9.499 -6.636 9.175 265 HD13 LEU 40 3HD1 LEU 40 9.676 -8.239 9.907 266 HD21 LEU 40 3HD2 LEU 40 11.923 -9.638 7.347 267 HD22 LEU 40 1HD2 LEU 40 10.168 -9.922 7.466 268 HD23 LEU 40 2HD2 LEU 40 11.174 -9.904 8.934 Start of MODEL 3 1 H1 GLU 1 1H GLU 1 -17.399 11.574 -6.141 2 H2 GLU 1 2H GLU 1 -15.770 11.691 -5.924 3 H3 GLU 1 3H GLU 1 -16.446 12.150 -7.360 4 HA GLU 1 HA GLU 1 -17.143 9.881 -7.800 5 HB2 GLU 1 1HB GLU 1 -14.971 10.793 -8.632 6 HB3 GLU 1 2HB GLU 1 -14.180 10.211 -7.170 7 HG2 GLU 1 1HG GLU 1 -13.665 8.662 -8.918 8 HG3 GLU 1 2HG GLU 1 -14.812 7.851 -7.853 9 H ALA 2 H ALA 2 -17.490 7.792 -7.025 10 HA ALA 2 HA ALA 2 -17.377 7.432 -4.161 11 HB1 ALA 2 3HB ALA 2 -19.118 6.368 -5.585 12 HB2 ALA 2 1HB ALA 2 -17.856 5.420 -6.415 13 HB3 ALA 2 2HB ALA 2 -18.186 5.146 -4.690 14 H ALA 3 H ALA 3 -16.093 5.855 -3.016 15 HA ALA 3 HA ALA 3 -13.343 5.691 -3.924 16 HB1 ALA 3 3HB ALA 3 -13.945 5.840 -1.508 17 HB2 ALA 3 1HB ALA 3 -14.778 4.268 -1.625 18 HB3 ALA 3 2HB ALA 3 -13.016 4.363 -1.854 19 H VAL 4 H VAL 4 -12.286 3.895 -4.766 20 HA VAL 4 HA VAL 4 -14.025 1.596 -5.560 21 HB VAL 4 HB VAL 4 -12.736 1.469 -7.679 22 HG11 VAL 4 1HG1 VAL 4 -13.791 3.355 -8.798 23 HG12 VAL 4 2HG1 VAL 4 -14.888 2.728 -7.550 24 HG13 VAL 4 3HG1 VAL 4 -13.972 4.224 -7.257 25 HG21 VAL 4 3HG2 VAL 4 -11.503 4.140 -6.824 26 HG22 VAL 4 1HG2 VAL 4 -10.638 2.583 -6.891 27 HG23 VAL 4 2HG2 VAL 4 -11.265 3.314 -8.379 28 H CYS 5 H CYS 5 -11.488 2.362 -3.596 29 HA CYS 5 HA CYS 5 -9.681 0.212 -4.413 30 HB2 CYS 5 1HB CYS 5 -9.220 2.518 -3.191 31 HB3 CYS 5 2HB CYS 5 -9.551 1.575 -1.733 32 H THR 6 H THR 6 -9.480 -1.812 -3.436 33 HA THR 6 HA THR 6 -11.835 -2.674 -1.908 34 HB THR 6 HB THR 6 -10.948 -4.930 -2.517 35 HG1 THR 6 1HG THR 6 -9.224 -4.881 -4.113 36 HG21 THR 6 1HG2 THR 6 -11.444 -4.793 -4.892 37 HG22 THR 6 2HG2 THR 6 -11.123 -3.045 -4.897 38 HG23 THR 6 3HG2 THR 6 -12.529 -3.690 -4.017 39 H THR 7 H THR 7 -11.529 -4.437 -0.279 40 HA THR 7 HA THR 7 -9.406 -3.711 1.629 41 HB THR 7 HB THR 7 -10.689 -5.328 3.122 42 HG1 THR 7 1HG THR 7 -12.595 -6.151 2.312 43 HG21 THR 7 1HG2 THR 7 -12.418 -3.175 1.828 44 HG22 THR 7 2HG2 THR 7 -11.201 -2.873 3.093 45 HG23 THR 7 3HG2 THR 7 -12.623 -3.879 3.447 46 H GLU 8 H GLU 8 -9.035 -5.225 -0.930 47 HA GLU 8 HA GLU 8 -8.329 -7.946 -0.236 48 HB2 GLU 8 1HB GLU 8 -7.743 -6.163 -2.607 49 HB3 GLU 8 2HB GLU 8 -7.075 -7.794 -2.469 50 HG2 GLU 8 1HG GLU 8 -9.254 -8.780 -2.442 51 HG3 GLU 8 2HG GLU 8 -10.027 -7.198 -2.314 52 H TRP 9 H TRP 9 -6.535 -8.727 0.591 53 HA TRP 9 HA TRP 9 -4.383 -7.125 1.598 54 HB2 TRP 9 1HB TRP 9 -4.753 -9.331 2.507 55 HB3 TRP 9 2HB TRP 9 -4.651 -10.076 0.909 56 HD1 TRP 9 HD TRP 9 -2.339 -11.086 0.286 57 HE1 TRP 9 1HE TRP 9 0.019 -11.064 1.196 58 HE3 TRP 9 3HE TRP 9 -2.981 -7.417 3.795 59 HZ2 TRP 9 2HZ TRP 9 1.497 -9.602 3.144 60 HZ3 TRP 9 3HZ TRP 9 -0.992 -6.709 5.133 61 HH2 TRP 9 HH TRP 9 1.220 -7.805 4.813 62 H ASP 10 H ASP 10 -3.184 -5.890 0.333 63 HA ASP 10 HA ASP 10 -2.042 -7.039 -2.167 64 HB2 ASP 10 1HB ASP 10 -4.069 -5.670 -2.731 65 HB3 ASP 10 2HB ASP 10 -3.351 -4.298 -1.895 66 HA PRO 11 HA PRO 11 0.680 -4.859 0.845 67 HB2 PRO 11 1HB PRO 11 2.862 -6.557 0.709 68 HB3 PRO 11 2HB PRO 11 1.474 -6.789 1.815 69 HG2 PRO 11 1HG PRO 11 1.947 -8.055 -0.877 70 HG3 PRO 11 2HG PRO 11 1.471 -8.815 0.659 71 HD2 PRO 11 1HD PRO 11 -0.345 -8.229 -1.213 72 HD3 PRO 11 2HD PRO 11 -0.699 -7.958 0.535 73 H VAL 12 H VAL 12 1.962 -3.265 0.374 74 HA VAL 12 HA VAL 12 3.711 -3.377 -2.023 75 HB VAL 12 HB VAL 12 2.997 -1.032 -2.626 76 HG11 VAL 12 1HG1 VAL 12 0.721 -3.058 -2.785 77 HG12 VAL 12 2HG1 VAL 12 0.962 -1.654 -3.842 78 HG13 VAL 12 3HG1 VAL 12 2.119 -2.997 -3.881 79 HG21 VAL 12 3HG2 VAL 12 0.633 -1.573 -0.765 80 HG22 VAL 12 1HG2 VAL 12 1.955 -0.421 -0.449 81 HG23 VAL 12 2HG2 VAL 12 0.855 -0.154 -1.812 82 H CYS 13 H CYS 13 5.367 -1.669 -1.862 83 HA CYS 13 HA CYS 13 5.820 -0.871 0.994 84 HB2 CYS 13 1HB CYS 13 7.334 -2.667 0.064 85 HB3 CYS 13 2HB CYS 13 7.868 -1.493 -1.141 86 H GLY 14 H GLY 14 5.873 1.276 1.289 87 HA2 GLY 14 1HA GLY 14 5.736 3.025 -1.058 88 HA3 GLY 14 2HA GLY 14 5.664 3.517 0.643 89 H LYS 15 H LYS 15 7.101 5.074 -1.057 90 HA LYS 15 HA LYS 15 9.895 4.336 -1.216 91 HB2 LYS 15 1HB LYS 15 8.491 7.034 -1.339 92 HB3 LYS 15 2HB LYS 15 10.224 6.793 -1.638 93 HG2 LYS 15 1HG LYS 15 9.659 5.182 -3.426 94 HG3 LYS 15 2HG LYS 15 7.952 5.534 -3.205 95 HD2 LYS 15 1HD LYS 15 8.402 7.907 -3.776 96 HD3 LYS 15 2HD LYS 15 10.097 7.475 -4.094 97 HE2 LYS 15 1HE LYS 15 7.659 6.285 -5.492 98 HE3 LYS 15 2HE LYS 15 8.731 7.518 -6.181 99 HZ1 LYS 15 3HZ LYS 15 9.667 4.814 -5.365 100 HZ2 LYS 15 1HZ LYS 15 10.510 5.937 -6.221 101 HZ3 LYS 15 2HZ LYS 15 9.204 5.193 -6.900 102 H ASP 16 H ASP 16 8.002 5.255 1.440 103 HA ASP 16 HA ASP 16 10.198 6.360 3.041 104 HB2 ASP 16 1HB ASP 16 7.747 6.955 3.311 105 HB3 ASP 16 2HB ASP 16 7.473 5.310 3.906 106 H GLY 17 H GLY 17 9.617 3.328 1.806 107 HA2 GLY 17 1HA GLY 17 10.648 1.333 2.329 108 HA3 GLY 17 2HA GLY 17 11.361 2.084 3.763 109 H LYS 18 H LYS 18 7.926 2.373 3.466 110 HA LYS 18 HA LYS 18 7.676 0.367 5.663 111 HB2 LYS 18 1HB LYS 18 5.760 2.620 4.986 112 HB3 LYS 18 2HB LYS 18 5.752 1.603 6.427 113 HG2 LYS 18 1HG LYS 18 7.830 3.695 5.685 114 HG3 LYS 18 2HG LYS 18 6.598 3.834 6.940 115 HD2 LYS 18 1HD LYS 18 7.685 1.859 8.102 116 HD3 LYS 18 2HD LYS 18 8.999 1.962 6.915 117 HE2 LYS 18 1HE LYS 18 8.155 4.141 8.871 118 HE3 LYS 18 2HE LYS 18 9.607 3.132 8.983 119 HZ1 LYS 18 3HZ LYS 18 10.301 5.155 8.053 120 HZ2 LYS 18 1HZ LYS 18 9.021 5.267 7.024 121 HZ3 LYS 18 2HZ LYS 18 10.205 4.157 6.740 122 H THR 19 H THR 19 6.254 -1.265 5.567 123 HA THR 19 HA THR 19 5.006 -1.886 2.988 124 HB THR 19 HB THR 19 4.971 -3.326 5.693 125 HG1 THR 19 1HG THR 19 6.894 -3.853 4.939 126 HG21 THR 19 1HG2 THR 19 3.941 -4.220 2.966 127 HG22 THR 19 2HG2 THR 19 2.966 -3.952 4.433 128 HG23 THR 19 3HG2 THR 19 4.141 -5.273 4.386 129 H TYR 20 H TYR 20 2.934 -1.577 2.458 130 HA TYR 20 HA TYR 20 1.023 -0.813 4.639 131 HB2 TYR 20 1HB TYR 20 1.149 0.007 1.724 132 HB3 TYR 20 2HB TYR 20 -0.255 0.287 2.764 133 HD1 TYR 20 2HD TYR 20 3.284 1.228 2.148 134 HD2 TYR 20 1HD TYR 20 -0.201 1.918 4.561 135 HE1 TYR 20 2HE TYR 20 4.340 3.284 3.083 136 HE2 TYR 20 1HE TYR 20 0.863 3.974 5.501 137 HH TYR 20 HH TYR 20 2.731 5.314 5.525 138 H SER 21 H SER 21 -0.797 -2.043 4.802 139 HA SER 21 HA SER 21 -0.630 -4.680 3.881 140 HB2 SER 21 1HB SER 21 -3.235 -3.363 4.681 141 HB3 SER 21 2HB SER 21 -2.688 -5.026 4.988 142 HG SER 21 HG SER 21 -2.332 -3.938 6.866 143 H ASN 22 H ASN 22 -2.988 -2.182 2.784 144 HA ASN 22 HA ASN 22 -2.983 -3.605 0.183 145 HB2 ASN 22 1HB ASN 22 -5.187 -2.645 -0.347 146 HB3 ASN 22 2HB ASN 22 -5.218 -3.783 0.996 147 HD21 ASN 22 2HD2 ASN 22 -7.311 -2.685 1.320 148 HD22 ASN 22 1HD2 ASN 22 -7.309 -1.255 2.326 149 H LEU 23 H LEU 23 -3.306 -2.135 -1.698 150 HA LEU 23 HA LEU 23 -1.428 0.012 -1.729 151 HB2 LEU 23 1HB LEU 23 -2.198 -1.281 -3.700 152 HB3 LEU 23 2HB LEU 23 -3.804 -0.584 -3.528 153 HG LEU 23 HG LEU 23 -2.873 1.660 -4.049 154 HD11 LEU 23 1HD1 LEU 23 -0.307 0.122 -4.605 155 HD12 LEU 23 2HD1 LEU 23 -0.546 1.338 -3.329 156 HD13 LEU 23 3HD1 LEU 23 -0.611 1.821 -5.032 157 HD21 LEU 23 3HD2 LEU 23 -2.524 1.203 -6.447 158 HD22 LEU 23 1HD2 LEU 23 -3.865 0.243 -5.791 159 HD23 LEU 23 2HD2 LEU 23 -2.286 -0.524 -6.085 160 H CYS 24 H CYS 24 -4.830 -0.152 -0.845 161 HA CYS 24 HA CYS 24 -5.493 2.577 -1.202 162 HB2 CYS 24 1HB CYS 24 -6.575 0.907 1.062 163 HB3 CYS 24 2HB CYS 24 -7.406 2.114 0.075 164 H TRP 25 H TRP 25 -4.113 0.878 1.691 165 HA TRP 25 HA TRP 25 -4.083 3.303 3.253 166 HB2 TRP 25 1HB TRP 25 -2.648 0.654 3.519 167 HB3 TRP 25 2HB TRP 25 -2.349 2.011 4.615 168 HD1 TRP 25 HD TRP 25 -4.535 -0.903 4.375 169 HE1 TRP 25 1HE TRP 25 -6.527 -0.777 5.952 170 HE3 TRP 25 3HE TRP 25 -4.180 4.060 5.539 171 HZ2 TRP 25 2HZ TRP 25 -7.836 1.232 7.501 172 HZ3 TRP 25 3HZ TRP 25 -5.870 5.050 7.099 173 HH2 TRP 25 HH TRP 25 -7.682 3.633 8.065 174 H LEU 26 H LEU 26 -1.804 1.894 0.935 175 HA LEU 26 HA LEU 26 0.412 3.618 1.575 176 HB2 LEU 26 1HB LEU 26 0.576 1.616 0.163 177 HB3 LEU 26 2HB LEU 26 -0.467 2.327 -1.031 178 HG LEU 26 HG LEU 26 1.994 2.124 -1.552 179 HD11 LEU 26 1HD1 LEU 26 0.790 4.883 -1.900 180 HD12 LEU 26 2HD1 LEU 26 0.367 3.459 -2.878 181 HD13 LEU 26 3HD1 LEU 26 2.018 4.107 -2.911 182 HD21 LEU 26 3HD2 LEU 26 3.448 3.933 -0.873 183 HD22 LEU 26 1HD2 LEU 26 2.886 3.008 0.531 184 HD23 LEU 26 2HD2 LEU 26 2.178 4.599 0.170 185 H ASN 27 H ASN 27 -2.382 3.898 -0.641 186 HA ASN 27 HA ASN 27 -1.678 6.481 -1.650 187 HB2 ASN 27 1HB ASN 27 -3.296 4.888 -2.707 188 HB3 ASN 27 2HB ASN 27 -4.429 5.200 -1.387 189 HD21 ASN 27 2HD2 ASN 27 -2.361 7.644 -2.920 190 HD22 ASN 27 1HD2 ASN 27 -3.678 8.533 -3.636 191 H GLU 28 H GLU 28 -3.745 5.469 1.109 192 HA GLU 28 HA GLU 28 -4.666 8.096 1.777 193 HB2 GLU 28 1HB GLU 28 -4.222 5.594 3.436 194 HB3 GLU 28 2HB GLU 28 -4.876 7.078 4.123 195 HG2 GLU 28 1HG GLU 28 -6.138 5.460 1.885 196 HG3 GLU 28 2HG GLU 28 -6.657 5.491 3.573 197 H ALA 29 H ALA 29 -1.647 6.388 2.541 198 HA ALA 29 HA ALA 29 -0.835 8.373 4.515 199 HB1 ALA 29 3HB ALA 29 0.665 6.138 3.103 200 HB2 ALA 29 1HB ALA 29 1.326 7.135 4.423 201 HB3 ALA 29 2HB ALA 29 -0.076 6.080 4.718 202 H GLY 30 H GLY 30 -0.851 8.253 1.081 203 HA2 GLY 30 1HA GLY 30 -0.247 9.931 -0.373 204 HA3 GLY 30 2HA GLY 30 0.397 10.855 0.985 205 H VAL 31 H VAL 31 1.768 7.716 0.784 206 HA VAL 31 HA VAL 31 4.293 8.919 -0.094 207 HB VAL 31 HB VAL 31 4.155 5.972 0.348 208 HG11 VAL 31 1HG1 VAL 31 5.971 8.160 1.435 209 HG12 VAL 31 2HG1 VAL 31 6.227 6.411 1.601 210 HG13 VAL 31 3HG1 VAL 31 6.279 7.160 -0.006 211 HG21 VAL 31 3HG2 VAL 31 4.198 6.261 2.857 212 HG22 VAL 31 1HG2 VAL 31 3.592 7.916 2.616 213 HG23 VAL 31 2HG2 VAL 31 2.623 6.510 2.094 214 H GLY 32 H GLY 32 5.364 8.276 -1.926 215 HA2 GLY 32 1HA GLY 32 3.758 7.188 -4.098 216 HA3 GLY 32 2HA GLY 32 5.501 7.562 -4.157 217 H LEU 33 H LEU 33 4.112 5.118 -5.097 218 HA LEU 33 HA LEU 33 4.849 2.993 -3.217 219 HB2 LEU 33 1HB LEU 33 2.974 2.788 -4.832 220 HB3 LEU 33 2HB LEU 33 4.101 2.949 -6.173 221 HG LEU 33 HG LEU 33 4.611 0.713 -4.255 222 HD11 LEU 33 1HD1 LEU 33 2.299 0.731 -6.231 223 HD12 LEU 33 2HD1 LEU 33 2.181 0.656 -4.456 224 HD13 LEU 33 3HD1 LEU 33 2.905 -0.693 -5.352 225 HD21 LEU 33 3HD2 LEU 33 5.176 -0.503 -6.307 226 HD22 LEU 33 1HD2 LEU 33 6.015 1.056 -6.305 227 HD23 LEU 33 2HD2 LEU 33 4.568 0.835 -7.308 228 H ASP 34 H ASP 34 6.736 1.756 -3.296 229 HA ASP 34 HA ASP 34 8.732 2.590 -5.381 230 HB2 ASP 34 1HB ASP 34 9.132 3.058 -2.811 231 HB3 ASP 34 2HB ASP 34 9.557 1.350 -2.757 232 H HIS 35 H HIS 35 7.952 -0.120 -3.133 233 HA HIS 35 HA HIS 35 8.620 -1.956 -5.383 234 HB2 HIS 35 1HB HIS 35 8.588 -2.801 -2.515 235 HB3 HIS 35 2HB HIS 35 9.356 -3.587 -3.891 236 HD1 HIS 35 1HD HIS 35 11.435 -2.015 -4.995 237 HD2 HIS 35 2HD HIS 35 10.276 -1.253 -1.069 238 HE1 HIS 35 1HE HIS 35 13.312 -0.670 -3.930 239 H GLU 36 H GLU 36 7.310 -3.863 -5.641 240 HA GLU 36 HA GLU 36 4.558 -3.603 -4.490 241 HB2 GLU 36 1HB GLU 36 5.665 -5.307 -6.765 242 HB3 GLU 36 2HB GLU 36 4.012 -5.404 -6.143 243 HG2 GLU 36 1HG GLU 36 3.633 -3.047 -6.797 244 HG3 GLU 36 2HG GLU 36 5.280 -2.970 -7.444 245 H GLY 37 H GLY 37 3.838 -5.394 -3.192 246 HA2 GLY 37 1HA GLY 37 4.178 -7.423 -2.027 247 HA3 GLY 37 2HA GLY 37 5.882 -7.448 -2.536 248 H GLU 38 H GLU 38 5.454 -7.917 0.059 249 HA GLU 38 HA GLU 38 5.486 -5.426 1.610 250 HB2 GLU 38 1HB GLU 38 6.220 -7.328 3.397 251 HB3 GLU 38 2HB GLU 38 4.549 -6.932 3.001 252 HG2 GLU 38 1HG GLU 38 4.407 -8.814 1.458 253 HG3 GLU 38 2HG GLU 38 6.106 -9.206 1.747 254 H CYS 39 H CYS 39 7.283 -4.893 3.058 255 HA CYS 39 HA CYS 39 9.948 -5.847 2.140 256 HB2 CYS 39 1HB CYS 39 10.719 -3.516 1.951 257 HB3 CYS 39 2HB CYS 39 9.409 -3.845 0.807 258 H LEU 40 H LEU 40 11.669 -4.869 3.590 259 HA LEU 40 HA LEU 40 10.794 -4.190 6.328 260 HB2 LEU 40 1HB LEU 40 12.698 -6.458 5.588 261 HB3 LEU 40 2HB LEU 40 12.536 -5.785 7.202 262 HG LEU 40 HG LEU 40 10.325 -7.254 5.724 263 HD11 LEU 40 1HD1 LEU 40 12.213 -8.188 7.920 264 HD12 LEU 40 2HD1 LEU 40 12.239 -8.713 6.221 265 HD13 LEU 40 3HD1 LEU 40 10.850 -9.114 7.250 266 HD21 LEU 40 3HD2 LEU 40 10.585 -6.323 8.615 267 HD22 LEU 40 1HD2 LEU 40 9.286 -7.365 7.984 268 HD23 LEU 40 2HD2 LEU 40 9.449 -5.700 7.397 Start of MODEL 4 1 H1 GLU 1 1H GLU 1 -6.411 5.603 -10.150 2 H2 GLU 1 2H GLU 1 -6.882 6.488 -8.837 3 H3 GLU 1 3H GLU 1 -7.632 5.061 -9.175 4 HA GLU 1 HA GLU 1 -7.727 7.506 -10.828 5 HB2 GLU 1 1HB GLU 1 -9.101 4.813 -11.177 6 HB3 GLU 1 2HB GLU 1 -9.455 6.264 -12.128 7 HG2 GLU 1 1HG GLU 1 -7.099 6.278 -12.938 8 HG3 GLU 1 2HG GLU 1 -6.828 4.746 -12.090 9 H ALA 2 H ALA 2 -10.783 6.643 -10.951 10 HA ALA 2 HA ALA 2 -11.619 8.266 -8.729 11 HB1 ALA 2 3HB ALA 2 -13.023 7.952 -10.751 12 HB2 ALA 2 1HB ALA 2 -13.186 6.217 -10.382 13 HB3 ALA 2 2HB ALA 2 -13.894 7.431 -9.292 14 H ALA 3 H ALA 3 -11.248 4.774 -9.279 15 HA ALA 3 HA ALA 3 -11.919 4.169 -6.473 16 HB1 ALA 3 3HB ALA 3 -10.860 2.393 -8.733 17 HB2 ALA 3 1HB ALA 3 -11.401 1.832 -7.133 18 HB3 ALA 3 2HB ALA 3 -12.571 2.557 -8.260 19 H VAL 4 H VAL 4 -10.396 4.201 -4.916 20 HA VAL 4 HA VAL 4 -7.526 4.092 -5.733 21 HB VAL 4 HB VAL 4 -6.996 5.641 -3.859 22 HG11 VAL 4 1HG1 VAL 4 -7.770 7.698 -4.911 23 HG12 VAL 4 2HG1 VAL 4 -7.338 6.514 -6.159 24 HG13 VAL 4 3HG1 VAL 4 -9.050 6.821 -5.778 25 HG21 VAL 4 3HG2 VAL 4 -10.026 6.001 -3.600 26 HG22 VAL 4 1HG2 VAL 4 -8.971 5.194 -2.408 27 HG23 VAL 4 2HG2 VAL 4 -8.780 6.921 -2.734 28 H CYS 5 H CYS 5 -9.970 2.720 -3.720 29 HA CYS 5 HA CYS 5 -7.851 1.567 -1.948 30 HB2 CYS 5 1HB CYS 5 -9.659 2.968 -0.921 31 HB3 CYS 5 2HB CYS 5 -10.855 1.849 -1.576 32 H THR 6 H THR 6 -7.526 -0.643 -1.973 33 HA THR 6 HA THR 6 -9.498 -2.372 -3.327 34 HB THR 6 HB THR 6 -7.725 -4.087 -2.893 35 HG1 THR 6 1HG THR 6 -6.273 -3.616 -1.478 36 HG21 THR 6 1HG2 THR 6 -6.614 -1.645 -4.300 37 HG22 THR 6 2HG2 THR 6 -7.727 -2.824 -5.040 38 HG23 THR 6 3HG2 THR 6 -6.098 -3.329 -4.536 39 H THR 7 H THR 7 -10.492 -4.107 -2.015 40 HA THR 7 HA THR 7 -9.956 -3.881 0.884 41 HB THR 7 HB THR 7 -11.942 -5.402 1.161 42 HG1 THR 7 1HG THR 7 -13.160 -5.809 -0.686 43 HG21 THR 7 1HG2 THR 7 -13.653 -3.744 0.653 44 HG22 THR 7 2HG2 THR 7 -12.569 -2.908 -0.482 45 HG23 THR 7 3HG2 THR 7 -12.211 -2.905 1.263 46 H GLU 8 H GLU 8 -8.923 -5.130 -1.652 47 HA GLU 8 HA GLU 8 -8.397 -7.904 -0.993 48 HB2 GLU 8 1HB GLU 8 -8.501 -6.540 -3.312 49 HB3 GLU 8 2HB GLU 8 -6.759 -6.559 -3.078 50 HG2 GLU 8 1HG GLU 8 -8.599 -8.985 -3.126 51 HG3 GLU 8 2HG GLU 8 -7.568 -8.449 -4.462 52 H TRP 9 H TRP 9 -6.752 -8.728 0.052 53 HA TRP 9 HA TRP 9 -4.722 -7.181 1.420 54 HB2 TRP 9 1HB TRP 9 -5.179 -9.382 2.267 55 HB3 TRP 9 2HB TRP 9 -5.008 -10.111 0.666 56 HD1 TRP 9 HD TRP 9 -2.641 -11.060 0.058 57 HE1 TRP 9 1HE TRP 9 -0.344 -11.128 1.099 58 HE3 TRP 9 3HE TRP 9 -3.482 -7.688 3.815 59 HZ2 TRP 9 2HZ TRP 9 1.024 -9.823 3.216 60 HZ3 TRP 9 3HZ TRP 9 -1.569 -7.107 5.317 61 HH2 TRP 9 HH TRP 9 0.662 -8.169 5.016 62 H ASP 10 H ASP 10 -3.422 -5.934 0.255 63 HA ASP 10 HA ASP 10 -2.055 -7.098 -2.114 64 HB2 ASP 10 1HB ASP 10 -4.062 -5.748 -2.809 65 HB3 ASP 10 2HB ASP 10 -3.318 -4.344 -2.051 66 HA PRO 11 HA PRO 11 0.547 -4.925 0.985 67 HB2 PRO 11 1HB PRO 11 2.719 -6.628 0.873 68 HB3 PRO 11 2HB PRO 11 1.324 -6.848 1.978 69 HG2 PRO 11 1HG PRO 11 1.809 -8.139 -0.698 70 HG3 PRO 11 2HG PRO 11 1.338 -8.880 0.839 71 HD2 PRO 11 1HD PRO 11 -0.477 -8.301 -1.055 72 HD3 PRO 11 2HD PRO 11 -0.846 -8.003 0.684 73 H VAL 12 H VAL 12 1.823 -3.332 0.501 74 HA VAL 12 HA VAL 12 3.569 -3.451 -1.899 75 HB VAL 12 HB VAL 12 2.764 -1.124 -2.527 76 HG11 VAL 12 1HG1 VAL 12 2.040 -3.134 -3.802 77 HG12 VAL 12 2HG1 VAL 12 0.630 -3.296 -2.739 78 HG13 VAL 12 3HG1 VAL 12 0.795 -1.873 -3.786 79 HG21 VAL 12 3HG2 VAL 12 0.380 -1.812 -0.748 80 HG22 VAL 12 1HG2 VAL 12 1.632 -0.606 -0.362 81 HG23 VAL 12 2HG2 VAL 12 0.574 -0.368 -1.765 82 H CYS 13 H CYS 13 5.109 -1.616 -1.814 83 HA CYS 13 HA CYS 13 5.599 -0.791 1.028 84 HB2 CYS 13 1HB CYS 13 7.064 -2.626 0.219 85 HB3 CYS 13 2HB CYS 13 7.573 -1.594 -1.117 86 H GLY 14 H GLY 14 5.649 1.336 1.291 87 HA2 GLY 14 1HA GLY 14 5.484 3.055 -1.068 88 HA3 GLY 14 2HA GLY 14 5.399 3.557 0.626 89 H LYS 15 H LYS 15 6.783 5.036 -1.269 90 HA LYS 15 HA LYS 15 9.579 4.452 -1.390 91 HB2 LYS 15 1HB LYS 15 8.117 7.117 -1.502 92 HB3 LYS 15 2HB LYS 15 9.827 6.874 -1.901 93 HG2 LYS 15 1HG LYS 15 9.106 5.194 -3.605 94 HG3 LYS 15 2HG LYS 15 7.445 5.663 -3.323 95 HD2 LYS 15 1HD LYS 15 8.000 7.976 -3.997 96 HD3 LYS 15 2HD LYS 15 9.669 7.457 -4.327 97 HE2 LYS 15 1HE LYS 15 7.173 6.308 -5.655 98 HE3 LYS 15 2HE LYS 15 8.242 7.519 -6.386 99 HZ1 LYS 15 3HZ LYS 15 9.998 5.927 -6.464 100 HZ2 LYS 15 1HZ LYS 15 8.666 5.162 -7.066 101 HZ3 LYS 15 2HZ LYS 15 9.193 4.832 -5.540 102 H ASP 16 H ASP 16 7.704 5.561 1.275 103 HA ASP 16 HA ASP 16 9.979 6.721 2.700 104 HB2 ASP 16 1HB ASP 16 7.191 5.920 3.619 105 HB3 ASP 16 2HB ASP 16 8.411 6.646 4.674 106 H GLY 17 H GLY 17 9.503 3.614 1.738 107 HA2 GLY 17 1HA GLY 17 10.760 1.790 2.419 108 HA3 GLY 17 2HA GLY 17 11.299 2.692 3.839 109 H LYS 18 H LYS 18 7.853 2.480 3.320 110 HA LYS 18 HA LYS 18 7.762 0.514 5.573 111 HB2 LYS 18 1HB LYS 18 5.955 2.920 5.162 112 HB3 LYS 18 2HB LYS 18 5.854 1.760 6.492 113 HG2 LYS 18 1HG LYS 18 8.227 3.592 5.949 114 HG3 LYS 18 2HG LYS 18 6.960 3.918 7.130 115 HD2 LYS 18 1HD LYS 18 7.649 2.176 8.561 116 HD3 LYS 18 2HD LYS 18 8.551 1.337 7.294 117 HE2 LYS 18 1HE LYS 18 9.359 4.052 8.390 118 HE3 LYS 18 2HE LYS 18 9.985 2.504 8.995 119 HZ1 LYS 18 3HZ LYS 18 11.510 3.301 7.380 120 HZ2 LYS 18 1HZ LYS 18 10.334 3.612 6.264 121 HZ3 LYS 18 2HZ LYS 18 10.710 2.050 6.655 122 H THR 19 H THR 19 6.332 -1.050 5.573 123 HA THR 19 HA THR 19 5.023 -1.698 3.048 124 HB THR 19 HB THR 19 5.006 -3.149 5.740 125 HG1 THR 19 1HG THR 19 6.846 -4.112 5.077 126 HG21 THR 19 1HG2 THR 19 4.405 -4.060 2.899 127 HG22 THR 19 2HG2 THR 19 3.281 -4.026 4.280 128 HG23 THR 19 3HG2 THR 19 4.646 -5.157 4.282 129 H TYR 20 H TYR 20 2.903 -1.554 2.586 130 HA TYR 20 HA TYR 20 1.019 -0.941 4.839 131 HB2 TYR 20 1HB TYR 20 0.976 -0.075 1.934 132 HB3 TYR 20 2HB TYR 20 -0.406 0.079 3.030 133 HD1 TYR 20 2HD TYR 20 3.041 1.294 2.323 134 HD2 TYR 20 1HD TYR 20 -0.421 1.724 4.841 135 HE1 TYR 20 2HE TYR 20 3.972 3.409 3.256 136 HE2 TYR 20 1HE TYR 20 0.519 3.830 5.769 137 HH TYR 20 HH TYR 20 3.640 5.163 4.716 138 H SER 21 H SER 21 -0.743 -2.277 5.019 139 HA SER 21 HA SER 21 -0.424 -4.921 4.060 140 HB2 SER 21 1HB SER 21 -2.922 -5.029 4.897 141 HB3 SER 21 2HB SER 21 -1.601 -4.735 6.053 142 HG SER 21 HG SER 21 -3.243 -3.218 6.368 143 H ASN 22 H ASN 22 -2.881 -2.476 3.113 144 HA ASN 22 HA ASN 22 -3.206 -4.026 0.586 145 HB2 ASN 22 1HB ASN 22 -5.130 -1.973 1.672 146 HB3 ASN 22 2HB ASN 22 -5.326 -2.923 0.220 147 HD21 ASN 22 2HD2 ASN 22 -7.391 -3.073 1.777 148 HD22 ASN 22 1HD2 ASN 22 -7.437 -4.581 2.661 149 H LEU 23 H LEU 23 -3.632 -2.627 -1.274 150 HA LEU 23 HA LEU 23 -1.699 -0.483 -1.588 151 HB2 LEU 23 1HB LEU 23 -2.427 -1.914 -3.453 152 HB3 LEU 23 2HB LEU 23 -4.090 -1.375 -3.247 153 HG LEU 23 HG LEU 23 -3.474 0.886 -3.972 154 HD11 LEU 23 1HD1 LEU 23 -1.257 1.301 -5.007 155 HD12 LEU 23 2HD1 LEU 23 -0.699 -0.281 -4.415 156 HD13 LEU 23 3HD1 LEU 23 -1.137 1.006 -3.266 157 HD21 LEU 23 3HD2 LEU 23 -3.075 0.325 -6.331 158 HD22 LEU 23 1HD2 LEU 23 -4.239 -0.795 -5.596 159 HD23 LEU 23 2HD2 LEU 23 -2.557 -1.311 -5.865 160 H CYS 24 H CYS 24 -5.010 -0.825 -0.606 161 HA CYS 24 HA CYS 24 -5.999 1.796 -0.892 162 HB2 CYS 24 1HB CYS 24 -7.260 -0.234 -0.106 163 HB3 CYS 24 2HB CYS 24 -6.408 -0.131 1.433 164 H TRP 25 H TRP 25 -4.223 0.347 1.891 165 HA TRP 25 HA TRP 25 -4.305 2.790 3.366 166 HB2 TRP 25 1HB TRP 25 -2.505 0.369 3.697 167 HB3 TRP 25 2HB TRP 25 -2.782 1.640 4.901 168 HD1 TRP 25 HD TRP 25 -4.019 -1.685 4.043 169 HE1 TRP 25 1HE TRP 25 -6.272 -2.234 5.079 170 HE3 TRP 25 3HE TRP 25 -5.286 3.055 5.468 171 HZ2 TRP 25 2HZ TRP 25 -8.386 -0.796 6.345 172 HZ3 TRP 25 3HZ TRP 25 -7.486 3.414 6.609 173 HH2 TRP 25 HH TRP 25 -9.016 1.491 7.036 174 H LEU 26 H LEU 26 -2.053 1.522 0.990 175 HA LEU 26 HA LEU 26 0.118 3.327 1.572 176 HB2 LEU 26 1HB LEU 26 0.296 1.298 0.194 177 HB3 LEU 26 2HB LEU 26 -0.790 1.965 -0.990 178 HG LEU 26 HG LEU 26 1.644 1.814 -1.589 179 HD11 LEU 26 1HD1 LEU 26 0.434 4.577 -1.857 180 HD12 LEU 26 2HD1 LEU 26 0.003 3.173 -2.858 181 HD13 LEU 26 3HD1 LEU 26 1.651 3.828 -2.900 182 HD21 LEU 26 3HD2 LEU 26 2.598 2.629 0.471 183 HD22 LEU 26 1HD2 LEU 26 1.863 4.227 0.199 184 HD23 LEU 26 2HD2 LEU 26 3.105 3.619 -0.912 185 H ASN 27 H ASN 27 -2.643 3.426 -0.714 186 HA ASN 27 HA ASN 27 -2.003 6.021 -1.740 187 HB2 ASN 27 1HB ASN 27 -4.586 4.418 -1.688 188 HB3 ASN 27 2HB ASN 27 -4.423 5.976 -2.510 189 HD21 ASN 27 2HD2 ASN 27 -5.035 3.376 -3.652 190 HD22 ASN 27 1HD2 ASN 27 -3.763 3.063 -4.815 191 H GLU 28 H GLU 28 -4.179 4.974 0.925 192 HA GLU 28 HA GLU 28 -5.206 7.623 1.393 193 HB2 GLU 28 1HB GLU 28 -4.967 5.215 3.234 194 HB3 GLU 28 2HB GLU 28 -5.795 6.714 3.664 195 HG2 GLU 28 1HG GLU 28 -6.579 4.794 1.447 196 HG3 GLU 28 2HG GLU 28 -7.433 5.066 2.965 197 H ALA 29 H ALA 29 -2.222 6.014 2.392 198 HA ALA 29 HA ALA 29 -1.628 8.030 4.426 199 HB1 ALA 29 3HB ALA 29 0.584 6.882 4.492 200 HB2 ALA 29 1HB ALA 29 -0.786 5.769 4.706 201 HB3 ALA 29 2HB ALA 29 0.056 5.844 3.143 202 H GLY 30 H GLY 30 -1.454 7.897 1.003 203 HA2 GLY 30 1HA GLY 30 -0.823 9.589 -0.426 204 HA3 GLY 30 2HA GLY 30 -0.307 10.544 0.967 205 H VAL 31 H VAL 31 1.113 7.380 0.604 206 HA VAL 31 HA VAL 31 3.693 8.692 0.003 207 HB VAL 31 HB VAL 31 3.532 5.727 0.353 208 HG11 VAL 31 1HG1 VAL 31 5.586 6.112 1.654 209 HG12 VAL 31 2HG1 VAL 31 5.678 6.861 0.047 210 HG13 VAL 31 3HG1 VAL 31 5.365 7.870 1.479 211 HG21 VAL 31 3HG2 VAL 31 2.952 7.643 2.633 212 HG22 VAL 31 1HG2 VAL 31 1.978 6.255 2.074 213 HG23 VAL 31 2HG2 VAL 31 3.533 5.978 2.861 214 H GLY 32 H GLY 32 4.841 8.195 -1.849 215 HA2 GLY 32 1HA GLY 32 3.344 7.130 -4.098 216 HA3 GLY 32 2HA GLY 32 5.084 7.532 -4.080 217 H LEU 33 H LEU 33 3.665 5.068 -5.074 218 HA LEU 33 HA LEU 33 4.456 2.940 -3.223 219 HB2 LEU 33 1HB LEU 33 2.554 2.749 -4.819 220 HB3 LEU 33 2HB LEU 33 3.673 2.887 -6.168 221 HG LEU 33 HG LEU 33 4.199 0.677 -4.230 222 HD11 LEU 33 1HD1 LEU 33 1.763 0.622 -4.376 223 HD12 LEU 33 2HD1 LEU 33 2.463 -0.738 -5.276 224 HD13 LEU 33 3HD1 LEU 33 1.843 0.679 -6.154 225 HD21 LEU 33 3HD2 LEU 33 4.093 0.760 -7.282 226 HD22 LEU 33 1HD2 LEU 33 4.718 -0.567 -6.278 227 HD23 LEU 33 2HD2 LEU 33 5.560 0.990 -6.311 228 H ASP 34 H ASP 34 6.368 1.748 -3.328 229 HA ASP 34 HA ASP 34 8.300 2.597 -5.459 230 HB2 ASP 34 1HB ASP 34 8.775 3.055 -2.904 231 HB3 ASP 34 2HB ASP 34 9.228 1.353 -2.888 232 H HIS 35 H HIS 35 7.595 -0.125 -3.209 233 HA HIS 35 HA HIS 35 8.185 -1.958 -5.509 234 HB2 HIS 35 1HB HIS 35 8.241 -2.762 -2.592 235 HB3 HIS 35 2HB HIS 35 8.885 -3.639 -3.976 236 HD1 HIS 35 1HD HIS 35 10.568 -2.778 -1.377 237 HD2 HIS 35 2HD HIS 35 10.553 -0.783 -5.050 238 HE1 HIS 35 1HE HIS 35 12.693 -1.385 -1.463 239 H GLU 36 H GLU 36 6.849 -3.852 -5.682 240 HA GLU 36 HA GLU 36 4.198 -3.634 -4.302 241 HB2 GLU 36 1HB GLU 36 5.108 -5.262 -6.716 242 HB3 GLU 36 2HB GLU 36 3.545 -5.460 -5.908 243 HG2 GLU 36 1HG GLU 36 2.987 -3.102 -6.439 244 HG3 GLU 36 2HG GLU 36 4.530 -2.943 -7.297 245 H GLY 37 H GLY 37 3.648 -5.497 -2.996 246 HA2 GLY 37 1HA GLY 37 4.195 -7.483 -1.846 247 HA3 GLY 37 2HA GLY 37 5.843 -7.435 -2.507 248 H GLU 38 H GLU 38 5.576 -7.901 0.147 249 HA GLU 38 HA GLU 38 5.527 -5.499 1.738 250 HB2 GLU 38 1HB GLU 38 6.616 -8.269 2.346 251 HB3 GLU 38 2HB GLU 38 6.349 -6.996 3.540 252 HG2 GLU 38 1HG GLU 38 3.924 -7.021 2.987 253 HG3 GLU 38 2HG GLU 38 4.212 -8.373 1.882 254 H CYS 39 H CYS 39 7.235 -4.732 3.099 255 HA CYS 39 HA CYS 39 10.034 -5.181 2.120 256 HB2 CYS 39 1HB CYS 39 8.639 -2.672 3.125 257 HB3 CYS 39 2HB CYS 39 10.372 -2.893 3.349 258 H LEU 40 H LEU 40 11.536 -4.805 4.048 259 HA LEU 40 HA LEU 40 10.306 -5.269 6.696 260 HB2 LEU 40 1HB LEU 40 10.940 -7.525 5.782 261 HB3 LEU 40 2HB LEU 40 12.563 -6.914 5.468 262 HG LEU 40 HG LEU 40 12.936 -6.630 7.893 263 HD11 LEU 40 1HD1 LEU 40 10.163 -7.864 8.137 264 HD12 LEU 40 2HD1 LEU 40 10.676 -6.254 8.694 265 HD13 LEU 40 3HD1 LEU 40 11.325 -7.705 9.477 266 HD21 LEU 40 3HD2 LEU 40 13.572 -8.707 6.736 267 HD22 LEU 40 1HD2 LEU 40 11.964 -9.395 7.071 268 HD23 LEU 40 2HD2 LEU 40 13.079 -9.030 8.410 Start of MODEL 5 1 H1 GLU 1 1H GLU 1 -11.108 3.810 -10.012 2 H2 GLU 1 2H GLU 1 -11.363 4.798 -8.720 3 H3 GLU 1 3H GLU 1 -10.223 5.197 -9.847 4 HA GLU 1 HA GLU 1 -8.973 3.166 -9.265 5 HB2 GLU 1 1HB GLU 1 -8.265 4.060 -6.948 6 HB3 GLU 1 2HB GLU 1 -8.001 5.074 -8.356 7 HG2 GLU 1 1HG GLU 1 -10.525 5.505 -6.736 8 HG3 GLU 1 2HG GLU 1 -8.980 6.080 -6.101 9 H ALA 2 H ALA 2 -10.394 1.339 -9.259 10 HA ALA 2 HA ALA 2 -11.878 -0.209 -8.441 11 HB1 ALA 2 3HB ALA 2 -10.837 0.580 -5.657 12 HB2 ALA 2 1HB ALA 2 -11.683 -0.926 -6.098 13 HB3 ALA 2 2HB ALA 2 -10.052 -0.607 -6.722 14 H ALA 3 H ALA 3 -13.148 0.423 -5.615 15 HA ALA 3 HA ALA 3 -15.142 2.386 -6.528 16 HB1 ALA 3 3HB ALA 3 -15.934 2.177 -4.104 17 HB2 ALA 3 1HB ALA 3 -15.945 0.650 -5.011 18 HB3 ALA 3 2HB ALA 3 -14.644 0.974 -3.846 19 H VAL 4 H VAL 4 -13.369 2.377 -3.460 20 HA VAL 4 HA VAL 4 -11.692 4.608 -4.376 21 HB VAL 4 HB VAL 4 -11.930 5.623 -1.966 22 HG11 VAL 4 1HG1 VAL 4 -13.719 7.133 -2.703 23 HG12 VAL 4 2HG1 VAL 4 -12.596 6.795 -4.036 24 HG13 VAL 4 3HG1 VAL 4 -14.180 5.989 -3.986 25 HG21 VAL 4 3HG2 VAL 4 -14.667 4.251 -2.202 26 HG22 VAL 4 1HG2 VAL 4 -13.394 3.812 -1.034 27 HG23 VAL 4 2HG2 VAL 4 -14.169 5.399 -0.945 28 H CYS 5 H CYS 5 -12.389 2.183 -2.003 29 HA CYS 5 HA CYS 5 -9.472 1.795 -1.564 30 HB2 CYS 5 1HB CYS 5 -11.009 2.456 0.411 31 HB3 CYS 5 2HB CYS 5 -11.649 0.813 0.293 32 H THR 6 H THR 6 -8.631 -0.365 -1.840 33 HA THR 6 HA THR 6 -10.584 -2.402 -2.802 34 HB THR 6 HB THR 6 -8.385 -3.699 -3.090 35 HG1 THR 6 1HG THR 6 -6.525 -2.300 -3.221 36 HG21 THR 6 1HG2 THR 6 -7.754 -2.602 -5.169 37 HG22 THR 6 2HG2 THR 6 -8.587 -1.115 -4.660 38 HG23 THR 6 3HG2 THR 6 -9.522 -2.593 -5.001 39 H THR 7 H THR 7 -10.782 -4.367 -1.504 40 HA THR 7 HA THR 7 -9.572 -4.166 1.181 41 HB THR 7 HB THR 7 -11.248 -5.941 1.820 42 HG1 THR 7 1HG THR 7 -12.792 -6.466 0.291 43 HG21 THR 7 1HG2 THR 7 -13.195 -4.486 1.826 44 HG22 THR 7 2HG2 THR 7 -12.518 -3.494 0.515 45 HG23 THR 7 3HG2 THR 7 -11.751 -3.495 2.123 46 H GLU 8 H GLU 8 -8.725 -5.231 -1.509 47 HA GLU 8 HA GLU 8 -8.137 -8.036 -1.039 48 HB2 GLU 8 1HB GLU 8 -8.451 -6.605 -3.259 49 HB3 GLU 8 2HB GLU 8 -6.696 -6.527 -3.179 50 HG2 GLU 8 1HG GLU 8 -8.407 -9.050 -3.219 51 HG3 GLU 8 2HG GLU 8 -7.490 -8.399 -4.589 52 H TRP 9 H TRP 9 -6.391 -8.949 -0.185 53 HA TRP 9 HA TRP 9 -4.322 -7.412 1.130 54 HB2 TRP 9 1HB TRP 9 -4.783 -9.638 1.954 55 HB3 TRP 9 2HB TRP 9 -4.544 -10.343 0.351 56 HD1 TRP 9 HD TRP 9 -2.160 -11.338 -0.108 57 HE1 TRP 9 1HE TRP 9 0.139 -11.265 1.022 58 HE3 TRP 9 3HE TRP 9 -3.149 -7.714 3.424 59 HZ2 TRP 9 2HZ TRP 9 1.418 -9.778 3.075 60 HZ3 TRP 9 3HZ TRP 9 -1.287 -7.037 4.957 61 HH2 TRP 9 HH TRP 9 0.957 -8.059 4.776 62 H ASP 10 H ASP 10 -3.045 -6.142 -0.026 63 HA ASP 10 HA ASP 10 -1.669 -7.268 -2.419 64 HB2 ASP 10 1HB ASP 10 -3.679 -5.879 -3.096 65 HB3 ASP 10 2HB ASP 10 -2.938 -4.506 -2.294 66 HA PRO 11 HA PRO 11 0.782 -5.147 0.867 67 HB2 PRO 11 1HB PRO 11 2.984 -6.818 0.769 68 HB3 PRO 11 2HB PRO 11 1.544 -7.094 1.791 69 HG2 PRO 11 1HG PRO 11 2.182 -8.271 -0.914 70 HG3 PRO 11 2HG PRO 11 1.597 -9.070 0.600 71 HD2 PRO 11 1HD PRO 11 -0.113 -8.459 -1.342 72 HD3 PRO 11 2HD PRO 11 -0.533 -8.195 0.386 73 H VAL 12 H VAL 12 1.998 -3.486 0.489 74 HA VAL 12 HA VAL 12 3.822 -3.465 -1.864 75 HB VAL 12 HB VAL 12 3.031 -1.118 -2.342 76 HG11 VAL 12 1HG1 VAL 12 1.129 -1.761 -3.694 77 HG12 VAL 12 2HG1 VAL 12 2.317 -3.069 -3.712 78 HG13 VAL 12 3HG1 VAL 12 0.864 -3.212 -2.709 79 HG21 VAL 12 3HG2 VAL 12 0.644 -1.883 -0.611 80 HG22 VAL 12 1HG2 VAL 12 1.893 -0.686 -0.188 81 HG23 VAL 12 2HG2 VAL 12 0.826 -0.401 -1.573 82 H CYS 13 H CYS 13 5.370 -1.689 -1.690 83 HA CYS 13 HA CYS 13 5.742 -0.775 1.135 84 HB2 CYS 13 1HB CYS 13 7.124 -2.777 0.603 85 HB3 CYS 13 2HB CYS 13 7.851 -1.887 -0.734 86 H GLY 14 H GLY 14 5.877 1.353 1.209 87 HA2 GLY 14 1HA GLY 14 5.969 2.834 -1.309 88 HA3 GLY 14 2HA GLY 14 5.737 3.502 0.311 89 H LYS 15 H LYS 15 7.244 4.947 -1.322 90 HA LYS 15 HA LYS 15 10.033 4.315 -1.392 91 HB2 LYS 15 1HB LYS 15 8.614 7.004 -1.438 92 HB3 LYS 15 2HB LYS 15 10.322 6.755 -1.791 93 HG2 LYS 15 1HG LYS 15 9.418 5.024 -3.566 94 HG3 LYS 15 2HG LYS 15 7.915 5.920 -3.394 95 HD2 LYS 15 1HD LYS 15 9.001 6.925 -5.221 96 HD3 LYS 15 2HD LYS 15 9.291 8.033 -3.870 97 HE2 LYS 15 1HE LYS 15 11.357 7.762 -5.133 98 HE3 LYS 15 2HE LYS 15 11.558 6.989 -3.553 99 HZ1 LYS 15 3HZ LYS 15 11.265 4.852 -4.554 100 HZ2 LYS 15 1HZ LYS 15 12.395 5.654 -5.445 101 HZ3 LYS 15 2HZ LYS 15 10.856 5.499 -6.019 102 H ASP 16 H ASP 16 8.112 5.299 1.273 103 HA ASP 16 HA ASP 16 10.452 6.338 2.765 104 HB2 ASP 16 1HB ASP 16 7.529 6.003 3.560 105 HB3 ASP 16 2HB ASP 16 8.790 6.646 4.619 106 H GLY 17 H GLY 17 9.701 3.369 1.823 107 HA2 GLY 17 1HA GLY 17 10.448 1.344 2.632 108 HA3 GLY 17 2HA GLY 17 10.970 2.138 4.122 109 H LYS 18 H LYS 18 7.810 3.025 3.781 110 HA LYS 18 HA LYS 18 7.084 1.138 5.881 111 HB2 LYS 18 1HB LYS 18 5.437 3.336 4.587 112 HB3 LYS 18 2HB LYS 18 5.008 2.448 6.046 113 HG2 LYS 18 1HG LYS 18 7.331 4.389 5.684 114 HG3 LYS 18 2HG LYS 18 5.871 4.652 6.639 115 HD2 LYS 18 1HD LYS 18 8.041 2.581 7.239 116 HD3 LYS 18 2HD LYS 18 7.853 4.139 8.048 117 HE2 LYS 18 1HE LYS 18 5.648 3.448 8.924 118 HE3 LYS 18 2HE LYS 18 5.795 1.887 8.087 119 HZ1 LYS 18 3HZ LYS 18 6.468 1.706 10.401 120 HZ2 LYS 18 1HZ LYS 18 7.628 2.863 10.206 121 HZ3 LYS 18 2HZ LYS 18 7.765 1.420 9.421 122 H THR 19 H THR 19 5.921 -0.597 5.778 123 HA THR 19 HA THR 19 4.920 -1.574 3.215 124 HB THR 19 HB THR 19 4.770 -2.748 6.032 125 HG1 THR 19 1HG THR 19 6.626 -3.866 5.403 126 HG21 THR 19 1HG2 THR 19 4.585 -4.905 4.770 127 HG22 THR 19 2HG2 THR 19 4.358 -3.959 3.277 128 HG23 THR 19 3HG2 THR 19 3.172 -3.848 4.599 129 H TYR 20 H TYR 20 2.874 -1.444 2.529 130 HA TYR 20 HA TYR 20 0.759 -0.889 4.573 131 HB2 TYR 20 1HB TYR 20 0.949 0.009 1.695 132 HB3 TYR 20 2HB TYR 20 -0.501 0.161 2.693 133 HD1 TYR 20 1HD TYR 20 -0.489 1.613 4.730 134 HD2 TYR 20 2HD TYR 20 2.872 1.466 2.063 135 HE1 TYR 20 1HE TYR 20 0.433 3.679 5.775 136 HE2 TYR 20 2HE TYR 20 3.779 3.539 3.092 137 HH TYR 20 HH TYR 20 3.435 5.211 4.645 138 H SER 21 H SER 21 -0.948 -2.251 4.642 139 HA SER 21 HA SER 21 -0.551 -4.869 3.712 140 HB2 SER 21 1HB SER 21 -3.236 -3.654 4.447 141 HB3 SER 21 2HB SER 21 -2.707 -5.339 4.649 142 HG SER 21 HG SER 21 -2.430 -4.394 6.615 143 H ASN 22 H ASN 22 -2.958 -2.479 2.527 144 HA ASN 22 HA ASN 22 -2.849 -3.897 -0.081 145 HB2 ASN 22 1HB ASN 22 -5.073 -2.849 -0.593 146 HB3 ASN 22 2HB ASN 22 -5.074 -4.127 0.617 147 HD21 ASN 22 2HD2 ASN 22 -6.909 -3.508 1.670 148 HD22 ASN 22 1HD2 ASN 22 -7.009 -2.022 2.582 149 H LEU 23 H LEU 23 -3.165 -2.410 -1.958 150 HA LEU 23 HA LEU 23 -1.373 -0.175 -1.883 151 HB2 LEU 23 1HB LEU 23 -1.962 -1.548 -3.885 152 HB3 LEU 23 2HB LEU 23 -3.573 -0.841 -3.864 153 HG LEU 23 HG LEU 23 -2.555 1.400 -4.307 154 HD11 LEU 23 1HD1 LEU 23 -0.267 0.965 -3.437 155 HD12 LEU 23 2HD1 LEU 23 -0.244 1.539 -5.113 156 HD13 LEU 23 3HD1 LEU 23 0.007 -0.186 -4.766 157 HD21 LEU 23 3HD2 LEU 23 -1.885 -0.793 -6.307 158 HD22 LEU 23 1HD2 LEU 23 -2.081 0.937 -6.672 159 HD23 LEU 23 2HD2 LEU 23 -3.471 -0.008 -6.104 160 H CYS 24 H CYS 24 -4.772 -0.508 -1.105 161 HA CYS 24 HA CYS 24 -5.612 2.185 -1.524 162 HB2 CYS 24 1HB CYS 24 -7.217 0.437 -1.097 163 HB3 CYS 24 2HB CYS 24 -6.491 0.066 0.454 164 H TRP 25 H TRP 25 -4.315 0.591 1.462 165 HA TRP 25 HA TRP 25 -4.297 3.023 2.973 166 HB2 TRP 25 1HB TRP 25 -2.705 0.457 3.261 167 HB3 TRP 25 2HB TRP 25 -2.582 1.815 4.386 168 HD1 TRP 25 HD TRP 25 -4.464 -1.287 3.986 169 HE1 TRP 25 1HE TRP 25 -6.513 -1.406 5.489 170 HE3 TRP 25 3HE TRP 25 -4.621 3.640 5.321 171 HZ2 TRP 25 2HZ TRP 25 -8.066 0.416 7.038 172 HZ3 TRP 25 3HZ TRP 25 -6.458 4.414 6.836 173 HH2 TRP 25 HH TRP 25 -8.169 2.802 7.672 174 H LEU 26 H LEU 26 -1.958 1.666 0.678 175 HA LEU 26 HA LEU 26 0.215 3.429 1.351 176 HB2 LEU 26 1HB LEU 26 0.429 1.415 -0.032 177 HB3 LEU 26 2HB LEU 26 -0.581 2.108 -1.263 178 HG LEU 26 HG LEU 26 1.857 1.915 -1.759 179 HD11 LEU 26 1HD1 LEU 26 1.966 3.919 -3.060 180 HD12 LEU 26 2HD1 LEU 26 0.777 4.730 -2.030 181 HD13 LEU 26 3HD1 LEU 26 0.283 3.358 -3.048 182 HD21 LEU 26 3HD2 LEU 26 3.343 3.682 -1.000 183 HD22 LEU 26 1HD2 LEU 26 2.773 2.664 0.336 184 HD23 LEU 26 2HD2 LEU 26 2.077 4.281 0.092 185 H ASN 27 H ASN 27 -2.489 3.656 -0.984 186 HA ASN 27 HA ASN 27 -1.778 6.229 -2.010 187 HB2 ASN 27 1HB ASN 27 -3.475 4.412 -2.854 188 HB3 ASN 27 2HB ASN 27 -4.633 5.230 -1.798 189 HD21 ASN 27 2HD2 ASN 27 -3.856 7.917 -2.163 190 HD22 ASN 27 1HD2 ASN 27 -4.179 8.341 -3.829 191 H GLU 28 H GLU 28 -3.924 5.210 0.682 192 HA GLU 28 HA GLU 28 -4.919 7.834 1.267 193 HB2 GLU 28 1HB GLU 28 -4.628 5.317 2.929 194 HB3 GLU 28 2HB GLU 28 -5.382 6.789 3.550 195 HG2 GLU 28 1HG GLU 28 -7.099 6.702 1.823 196 HG3 GLU 28 2HG GLU 28 -6.336 5.287 1.091 197 H ALA 29 H ALA 29 -1.984 6.112 2.291 198 HA ALA 29 HA ALA 29 -1.316 8.116 4.299 199 HB1 ALA 29 3HB ALA 29 0.830 6.869 4.398 200 HB2 ALA 29 1HB ALA 29 -0.593 5.815 4.565 201 HB3 ALA 29 2HB ALA 29 0.287 5.874 3.024 202 H GLY 30 H GLY 30 -1.103 8.021 0.882 203 HA2 GLY 30 1HA GLY 30 -0.328 9.654 -0.537 204 HA3 GLY 30 2HA GLY 30 0.160 10.600 0.872 205 H VAL 31 H VAL 31 1.502 7.389 0.570 206 HA VAL 31 HA VAL 31 4.141 8.635 0.103 207 HB VAL 31 HB VAL 31 3.873 5.665 0.380 208 HG11 VAL 31 1HG1 VAL 31 6.070 6.733 0.166 209 HG12 VAL 31 2HG1 VAL 31 5.745 7.719 1.613 210 HG13 VAL 31 3HG1 VAL 31 5.900 5.951 1.750 211 HG21 VAL 31 3HG2 VAL 31 3.260 7.570 2.657 212 HG22 VAL 31 1HG2 VAL 31 2.290 6.196 2.057 213 HG23 VAL 31 2HG2 VAL 31 3.815 5.898 2.900 214 H GLY 32 H GLY 32 5.336 8.207 -1.715 215 HA2 GLY 32 1HA GLY 32 3.950 7.243 -4.064 216 HA3 GLY 32 2HA GLY 32 5.696 7.583 -3.938 217 H LEU 33 H LEU 33 4.211 5.233 -5.099 218 HA LEU 33 HA LEU 33 4.775 2.950 -3.374 219 HB2 LEU 33 1HB LEU 33 3.038 2.936 -5.144 220 HB3 LEU 33 2HB LEU 33 4.270 3.252 -6.357 221 HG LEU 33 HG LEU 33 5.268 1.018 -5.897 222 HD11 LEU 33 1HD1 LEU 33 2.802 0.700 -4.151 223 HD12 LEU 33 2HD1 LEU 33 4.502 0.623 -3.627 224 HD13 LEU 33 3HD1 LEU 33 3.845 -0.633 -4.692 225 HD21 LEU 33 3HD2 LEU 33 3.519 -0.217 -7.080 226 HD22 LEU 33 1HD2 LEU 33 3.675 1.423 -7.737 227 HD23 LEU 33 2HD2 LEU 33 2.321 1.022 -6.649 228 H ASP 34 H ASP 34 6.640 1.602 -3.477 229 HA ASP 34 HA ASP 34 8.732 2.495 -5.442 230 HB2 ASP 34 1HB ASP 34 9.077 2.929 -2.893 231 HB3 ASP 34 2HB ASP 34 9.376 1.199 -2.780 232 H HIS 35 H HIS 35 7.887 -0.257 -3.266 233 HA HIS 35 HA HIS 35 8.353 -2.068 -5.605 234 HB2 HIS 35 1HB HIS 35 8.298 -3.307 -2.923 235 HB3 HIS 35 2HB HIS 35 9.329 -3.654 -4.314 236 HD1 HIS 35 1HD HIS 35 9.815 -2.805 -1.008 237 HD2 HIS 35 2HD HIS 35 11.099 -0.950 -4.528 238 HE1 HIS 35 1HE HIS 35 11.781 -1.330 -0.377 239 H GLU 36 H GLU 36 6.908 -3.790 -5.973 240 HA GLU 36 HA GLU 36 4.346 -3.734 -4.442 241 HB2 GLU 36 1HB GLU 36 5.409 -5.455 -6.727 242 HB3 GLU 36 2HB GLU 36 3.913 -5.819 -5.863 243 HG2 GLU 36 1HG GLU 36 4.447 -3.260 -7.405 244 HG3 GLU 36 2HG GLU 36 3.550 -4.650 -8.019 245 H GLY 37 H GLY 37 4.000 -5.545 -2.949 246 HA2 GLY 37 1HA GLY 37 4.793 -7.518 -1.841 247 HA3 GLY 37 2HA GLY 37 6.441 -7.176 -2.396 248 H GLU 38 H GLU 38 5.585 -7.702 0.311 249 HA GLU 38 HA GLU 38 5.462 -5.121 1.683 250 HB2 GLU 38 1HB GLU 38 5.746 -6.816 3.710 251 HB3 GLU 38 2HB GLU 38 4.208 -6.580 2.884 252 HG2 GLU 38 1HG GLU 38 4.460 -8.612 1.608 253 HG3 GLU 38 2HG GLU 38 6.100 -8.854 2.231 254 H CYS 39 H CYS 39 6.920 -4.329 3.196 255 HA CYS 39 HA CYS 39 9.725 -5.380 3.059 256 HB2 CYS 39 1HB CYS 39 8.603 -2.627 3.756 257 HB3 CYS 39 2HB CYS 39 10.277 -3.102 4.035 258 H LEU 40 H LEU 40 10.739 -4.608 5.380 259 HA LEU 40 HA LEU 40 8.817 -5.151 7.577 260 HB2 LEU 40 1HB LEU 40 9.990 -7.293 7.064 261 HB3 LEU 40 2HB LEU 40 11.539 -6.459 7.171 262 HG LEU 40 HG LEU 40 11.167 -6.041 9.573 263 HD11 LEU 40 1HD1 LEU 40 9.330 -7.279 10.732 264 HD12 LEU 40 2HD1 LEU 40 8.625 -7.664 9.143 265 HD13 LEU 40 3HD1 LEU 40 8.742 -5.973 9.690 266 HD21 LEU 40 3HD2 LEU 40 10.839 -8.947 8.729 267 HD22 LEU 40 1HD2 LEU 40 11.471 -8.372 10.289 268 HD23 LEU 40 2HD2 LEU 40 12.369 -8.042 8.795 Start of MODEL 6 1 H1 GLU 1 1H GLU 1 -7.391 8.054 -3.420 2 H2 GLU 1 2H GLU 1 -7.944 7.111 -2.189 3 H3 GLU 1 3H GLU 1 -8.777 7.174 -3.613 4 HA GLU 1 HA GLU 1 -8.412 9.399 -1.706 5 HB2 GLU 1 1HB GLU 1 -9.833 9.223 -4.378 6 HB3 GLU 1 2HB GLU 1 -10.216 10.466 -3.179 7 HG2 GLU 1 1HG GLU 1 -7.871 11.256 -3.252 8 HG3 GLU 1 2HG GLU 1 -7.516 10.052 -4.503 9 H ALA 2 H ALA 2 -11.326 8.157 -3.425 10 HA ALA 2 HA ALA 2 -12.859 8.308 -1.016 11 HB1 ALA 2 3HB ALA 2 -14.628 7.222 -2.360 12 HB2 ALA 2 1HB ALA 2 -13.844 8.519 -3.287 13 HB3 ALA 2 2HB ALA 2 -13.440 6.815 -3.620 14 H ALA 3 H ALA 3 -13.615 6.721 0.356 15 HA ALA 3 HA ALA 3 -11.893 4.405 0.711 16 HB1 ALA 3 3HB ALA 3 -13.211 4.064 2.763 17 HB2 ALA 3 1HB ALA 3 -12.709 5.763 2.620 18 HB3 ALA 3 2HB ALA 3 -14.385 5.294 2.238 19 H VAL 4 H VAL 4 -12.945 3.941 -1.691 20 HA VAL 4 HA VAL 4 -15.243 2.057 -1.309 21 HB VAL 4 HB VAL 4 -15.512 2.208 -3.784 22 HG11 VAL 4 1HG1 VAL 4 -16.416 4.493 -3.860 23 HG12 VAL 4 2HG1 VAL 4 -16.770 3.742 -2.289 24 HG13 VAL 4 3HG1 VAL 4 -15.466 4.943 -2.425 25 HG21 VAL 4 3HG2 VAL 4 -14.284 3.905 -5.085 26 HG22 VAL 4 1HG2 VAL 4 -13.316 4.335 -3.660 27 HG23 VAL 4 2HG2 VAL 4 -13.158 2.722 -4.398 28 H CYS 5 H CYS 5 -11.981 2.046 -1.266 29 HA CYS 5 HA CYS 5 -11.483 -0.206 -3.067 30 HB2 CYS 5 1HB CYS 5 -9.818 1.592 -2.593 31 HB3 CYS 5 2HB CYS 5 -9.755 1.060 -0.907 32 H THR 6 H THR 6 -11.249 -2.339 -2.484 33 HA THR 6 HA THR 6 -12.504 -3.156 0.003 34 HB THR 6 HB THR 6 -12.043 -5.449 -0.938 35 HG1 THR 6 1HG THR 6 -11.247 -5.390 -3.160 36 HG21 THR 6 1HG2 THR 6 -13.568 -5.280 -2.825 37 HG22 THR 6 2HG2 THR 6 -13.256 -3.536 -2.972 38 HG23 THR 6 3HG2 THR 6 -14.114 -4.171 -1.548 39 H THR 7 H THR 7 -11.500 -4.918 1.328 40 HA THR 7 HA THR 7 -8.826 -4.102 2.179 41 HB THR 7 HB THR 7 -9.274 -5.876 3.966 42 HG1 THR 7 1HG THR 7 -11.262 -6.851 3.935 43 HG21 THR 7 1HG2 THR 7 -9.895 -3.472 4.286 44 HG22 THR 7 2HG2 THR 7 -10.998 -4.589 5.117 45 HG23 THR 7 3HG2 THR 7 -11.498 -3.821 3.595 46 H GLU 8 H GLU 8 -9.181 -5.494 -0.445 47 HA GLU 8 HA GLU 8 -8.241 -8.191 -0.247 48 HB2 GLU 8 1HB GLU 8 -8.152 -6.099 -2.431 49 HB3 GLU 8 2HB GLU 8 -7.402 -7.690 -2.639 50 HG2 GLU 8 1HG GLU 8 -9.519 -8.803 -2.289 51 HG3 GLU 8 2HG GLU 8 -10.306 -7.268 -1.914 52 H TRP 9 H TRP 9 -6.335 -9.030 0.110 53 HA TRP 9 HA TRP 9 -4.149 -7.438 1.054 54 HB2 TRP 9 1HB TRP 9 -4.611 -9.737 1.813 55 HB3 TRP 9 2HB TRP 9 -4.284 -10.353 0.191 56 HD1 TRP 9 HD TRP 9 -1.922 -11.348 -0.032 57 HE1 TRP 9 1HE TRP 9 0.344 -11.109 1.067 58 HE3 TRP 9 3HE TRP 9 -3.079 -7.480 3.111 59 HZ2 TRP 9 2HZ TRP 9 1.549 -9.421 3.011 60 HZ3 TRP 9 3HZ TRP 9 -1.262 -6.547 4.546 61 HH2 TRP 9 HH TRP 9 1.028 -7.524 4.507 62 H ASP 10 H ASP 10 -3.149 -6.087 -0.294 63 HA ASP 10 HA ASP 10 -1.845 -7.225 -2.705 64 HB2 ASP 10 1HB ASP 10 -3.865 -5.996 -3.468 65 HB3 ASP 10 2HB ASP 10 -3.347 -4.586 -2.547 66 HA PRO 11 HA PRO 11 0.543 -4.841 0.411 67 HB2 PRO 11 1HB PRO 11 2.798 -6.421 0.587 68 HB3 PRO 11 2HB PRO 11 1.301 -6.699 1.528 69 HG2 PRO 11 1HG PRO 11 2.164 -8.003 -1.037 70 HG3 PRO 11 2HG PRO 11 1.557 -8.749 0.453 71 HD2 PRO 11 1HD PRO 11 -0.069 -8.316 -1.635 72 HD3 PRO 11 2HD PRO 11 -0.641 -8.042 0.055 73 H VAL 12 H VAL 12 1.887 -3.254 0.102 74 HA VAL 12 HA VAL 12 3.854 -3.340 -2.119 75 HB VAL 12 HB VAL 12 3.187 -1.006 -2.761 76 HG11 VAL 12 1HG1 VAL 12 1.317 -1.617 -4.196 77 HG12 VAL 12 2HG1 VAL 12 2.445 -2.982 -4.097 78 HG13 VAL 12 3HG1 VAL 12 0.932 -3.010 -3.166 79 HG21 VAL 12 3HG2 VAL 12 1.946 -0.436 -0.680 80 HG22 VAL 12 1HG2 VAL 12 1.012 -0.113 -2.147 81 HG23 VAL 12 2HG2 VAL 12 0.650 -1.553 -1.169 82 H CYS 13 H CYS 13 5.449 -1.546 -1.793 83 HA CYS 13 HA CYS 13 5.537 -0.699 1.078 84 HB2 CYS 13 1HB CYS 13 7.033 -2.637 0.568 85 HB3 CYS 13 2HB CYS 13 7.839 -1.630 -0.634 86 H GLY 14 H GLY 14 5.799 1.408 1.363 87 HA2 GLY 14 1HA GLY 14 6.108 3.107 -1.003 88 HA3 GLY 14 2HA GLY 14 5.848 3.639 0.663 89 H LYS 15 H LYS 15 7.542 5.130 -0.711 90 HA LYS 15 HA LYS 15 10.305 4.293 -0.627 91 HB2 LYS 15 1HB LYS 15 8.993 7.034 -0.644 92 HB3 LYS 15 2HB LYS 15 10.744 6.783 -0.722 93 HG2 LYS 15 1HG LYS 15 10.429 5.427 -2.779 94 HG3 LYS 15 2HG LYS 15 8.710 5.791 -2.743 95 HD2 LYS 15 1HD LYS 15 9.214 8.198 -2.934 96 HD3 LYS 15 2HD LYS 15 10.951 7.817 -2.976 97 HE2 LYS 15 1HE LYS 15 10.571 6.418 -5.006 98 HE3 LYS 15 2HE LYS 15 8.858 6.880 -4.987 99 HZ1 LYS 15 3HZ LYS 15 10.135 8.254 -6.511 100 HZ2 LYS 15 1HZ LYS 15 11.142 8.751 -5.303 101 HZ3 LYS 15 2HZ LYS 15 9.552 9.190 -5.284 102 H ASP 16 H ASP 16 8.134 5.265 1.843 103 HA ASP 16 HA ASP 16 10.167 6.113 3.756 104 HB2 ASP 16 1HB ASP 16 7.740 6.862 3.702 105 HB3 ASP 16 2HB ASP 16 7.293 5.232 4.230 106 H GLY 17 H GLY 17 9.555 3.147 2.383 107 HA2 GLY 17 1HA GLY 17 10.356 1.073 2.993 108 HA3 GLY 17 2HA GLY 17 10.967 1.772 4.498 109 H LYS 18 H LYS 18 7.609 2.301 3.861 110 HA LYS 18 HA LYS 18 6.994 0.305 5.988 111 HB2 LYS 18 1HB LYS 18 5.289 2.648 5.090 112 HB3 LYS 18 2HB LYS 18 5.048 1.633 6.512 113 HG2 LYS 18 1HG LYS 18 7.310 3.612 6.051 114 HG3 LYS 18 2HG LYS 18 5.939 3.816 7.144 115 HD2 LYS 18 1HD LYS 18 6.764 1.792 8.424 116 HD3 LYS 18 2HD LYS 18 8.217 1.812 7.406 117 HE2 LYS 18 1HE LYS 18 7.272 4.050 9.248 118 HE3 LYS 18 2HE LYS 18 8.631 2.952 9.542 119 HZ1 LYS 18 3HZ LYS 18 9.567 4.918 8.714 120 HZ2 LYS 18 1HZ LYS 18 8.438 5.108 7.531 121 HZ3 LYS 18 2HZ LYS 18 9.574 3.922 7.395 122 H THR 19 H THR 19 5.559 -1.278 5.692 123 HA THR 19 HA THR 19 4.611 -1.833 2.975 124 HB THR 19 HB THR 19 4.220 -3.330 5.621 125 HG1 THR 19 1HG THR 19 6.211 -3.896 5.140 126 HG21 THR 19 1HG2 THR 19 3.562 -4.141 2.756 127 HG22 THR 19 2HG2 THR 19 2.407 -3.926 4.096 128 HG23 THR 19 3HG2 THR 19 3.586 -5.247 4.149 129 H TYR 20 H TYR 20 2.601 -1.520 2.225 130 HA TYR 20 HA TYR 20 0.478 -0.717 4.187 131 HB2 TYR 20 1HB TYR 20 0.941 0.118 1.309 132 HB3 TYR 20 2HB TYR 20 -0.575 0.401 2.179 133 HD1 TYR 20 2HD TYR 20 3.046 1.273 2.058 134 HD2 TYR 20 1HD TYR 20 -0.745 2.074 3.920 135 HE1 TYR 20 2HE TYR 20 4.004 3.306 3.138 136 HE2 TYR 20 1HE TYR 20 0.223 4.106 5.000 137 HH TYR 20 HH TYR 20 2.104 5.383 5.317 138 H SER 21 H SER 21 -1.399 -1.889 4.102 139 HA SER 21 HA SER 21 -1.139 -4.563 3.261 140 HB2 SER 21 1HB SER 21 -3.680 -4.592 3.711 141 HB3 SER 21 2HB SER 21 -2.604 -4.128 5.046 142 HG SER 21 HG SER 21 -4.270 -2.641 4.924 143 H ASN 22 H ASN 22 -3.293 -2.042 1.856 144 HA ASN 22 HA ASN 22 -2.979 -3.491 -0.719 145 HB2 ASN 22 1HB ASN 22 -5.074 -2.490 -1.525 146 HB3 ASN 22 2HB ASN 22 -5.306 -3.588 -0.168 147 HD21 ASN 22 2HD2 ASN 22 -7.333 -2.613 0.248 148 HD22 ASN 22 1HD2 ASN 22 -7.399 -1.063 1.052 149 H LEU 23 H LEU 23 -2.966 -2.063 -2.654 150 HA LEU 23 HA LEU 23 -1.072 0.064 -2.439 151 HB2 LEU 23 1HB LEU 23 -1.498 -1.266 -4.475 152 HB3 LEU 23 2HB LEU 23 -3.110 -0.575 -4.592 153 HG LEU 23 HG LEU 23 -2.135 1.653 -5.035 154 HD11 LEU 23 1HD1 LEU 23 0.540 0.198 -5.105 155 HD12 LEU 23 2HD1 LEU 23 0.047 1.406 -3.897 156 HD13 LEU 23 3HD1 LEU 23 0.250 1.882 -5.591 157 HD21 LEU 23 3HD2 LEU 23 -2.764 0.147 -6.868 158 HD22 LEU 23 1HD2 LEU 23 -1.140 -0.578 -6.849 159 HD23 LEU 23 2HD2 LEU 23 -1.354 1.127 -7.312 160 H CYS 24 H CYS 24 -4.565 -0.011 -2.077 161 HA CYS 24 HA CYS 24 -5.068 2.739 -2.605 162 HB2 CYS 24 1HB CYS 24 -6.520 0.832 -0.749 163 HB3 CYS 24 2HB CYS 24 -7.148 2.371 -1.349 164 H TRP 25 H TRP 25 -4.170 1.064 0.486 165 HA TRP 25 HA TRP 25 -4.372 3.529 1.990 166 HB2 TRP 25 1HB TRP 25 -2.958 0.911 2.577 167 HB3 TRP 25 2HB TRP 25 -2.998 2.288 3.692 168 HD1 TRP 25 HD TRP 25 -4.818 -0.794 3.148 169 HE1 TRP 25 1HE TRP 25 -7.158 -0.793 4.141 170 HE3 TRP 25 3HE TRP 25 -5.234 4.239 3.950 171 HZ2 TRP 25 2HZ TRP 25 -9.009 1.144 5.121 172 HZ3 TRP 25 3HZ TRP 25 -7.361 5.124 4.935 173 HH2 TRP 25 HH TRP 25 -9.227 3.573 5.508 174 H LEU 26 H LEU 26 -1.815 2.035 0.055 175 HA LEU 26 HA LEU 26 0.302 3.770 0.955 176 HB2 LEU 26 1HB LEU 26 0.630 1.731 -0.391 177 HB3 LEU 26 2HB LEU 26 -0.184 2.463 -1.742 178 HG LEU 26 HG LEU 26 2.320 2.212 -1.857 179 HD11 LEU 26 1HD1 LEU 26 0.966 3.626 -3.403 180 HD12 LEU 26 2HD1 LEU 26 2.627 4.205 -3.160 181 HD13 LEU 26 3HD1 LEU 26 1.283 5.020 -2.343 182 HD21 LEU 26 3HD2 LEU 26 2.290 4.658 -0.082 183 HD22 LEU 26 1HD2 LEU 26 3.694 3.961 -0.910 184 HD23 LEU 26 2HD2 LEU 26 2.877 3.041 0.366 185 H ASN 27 H ASN 27 -2.215 4.036 -1.586 186 HA ASN 27 HA ASN 27 -1.422 6.618 -2.542 187 HB2 ASN 27 1HB ASN 27 -2.985 5.161 -3.777 188 HB3 ASN 27 2HB ASN 27 -4.174 5.318 -2.483 189 HD21 ASN 27 2HD2 ASN 27 -2.132 7.586 -4.348 190 HD22 ASN 27 1HD2 ASN 27 -3.442 8.664 -4.752 191 H GLU 28 H GLU 28 -3.678 5.665 0.099 192 HA GLU 28 HA GLU 28 -4.588 8.333 0.617 193 HB2 GLU 28 1HB GLU 28 -4.318 5.969 2.519 194 HB3 GLU 28 2HB GLU 28 -5.136 7.483 2.901 195 HG2 GLU 28 1HG GLU 28 -5.959 5.423 0.856 196 HG3 GLU 28 2HG GLU 28 -6.810 5.882 2.327 197 H ALA 29 H ALA 29 -1.735 6.539 1.754 198 HA ALA 29 HA ALA 29 -1.040 8.574 3.711 199 HB1 ALA 29 3HB ALA 29 1.060 7.254 3.891 200 HB2 ALA 29 1HB ALA 29 -0.406 6.259 4.053 201 HB3 ALA 29 2HB ALA 29 0.510 6.243 2.529 202 H GLY 30 H GLY 30 -0.604 8.248 0.291 203 HA2 GLY 30 1HA GLY 30 0.233 9.821 -1.167 204 HA3 GLY 30 2HA GLY 30 0.670 10.837 0.208 205 H VAL 31 H VAL 31 2.079 7.791 0.613 206 HA VAL 31 HA VAL 31 4.699 8.874 0.102 207 HB VAL 31 HB VAL 31 4.340 5.908 0.385 208 HG11 VAL 31 1HG1 VAL 31 6.157 7.924 1.760 209 HG12 VAL 31 2HG1 VAL 31 6.264 6.156 1.887 210 HG13 VAL 31 3HG1 VAL 31 6.573 6.949 0.329 211 HG21 VAL 31 3HG2 VAL 31 2.653 6.505 1.938 212 HG22 VAL 31 1HG2 VAL 31 4.101 6.175 2.895 213 HG23 VAL 31 2HG2 VAL 31 3.615 7.859 2.593 214 H GLY 32 H GLY 32 5.989 8.456 -1.595 215 HA2 GLY 32 1HA GLY 32 4.822 7.546 -4.068 216 HA3 GLY 32 2HA GLY 32 6.558 7.828 -3.775 217 H LEU 33 H LEU 33 5.111 5.533 -5.106 218 HA LEU 33 HA LEU 33 5.383 3.245 -3.344 219 HB2 LEU 33 1HB LEU 33 3.899 3.336 -5.353 220 HB3 LEU 33 2HB LEU 33 5.323 3.474 -6.378 221 HG LEU 33 HG LEU 33 6.034 1.195 -5.657 222 HD11 LEU 33 1HD1 LEU 33 3.320 1.174 -4.282 223 HD12 LEU 33 2HD1 LEU 33 4.910 1.052 -3.492 224 HD13 LEU 33 3HD1 LEU 33 4.352 -0.249 -4.552 225 HD21 LEU 33 3HD2 LEU 33 4.340 0.002 -6.979 226 HD22 LEU 33 1HD2 LEU 33 4.758 1.553 -7.733 227 HD23 LEU 33 2HD2 LEU 33 3.231 1.386 -6.831 228 H ASP 34 H ASP 34 7.155 1.819 -3.167 229 HA ASP 34 HA ASP 34 9.542 2.534 -4.833 230 HB2 ASP 34 1HB ASP 34 9.782 3.182 -2.409 231 HB3 ASP 34 2HB ASP 34 9.649 1.475 -1.986 232 H HIS 35 H HIS 35 8.225 -0.099 -2.712 233 HA HIS 35 HA HIS 35 9.231 -1.992 -4.789 234 HB2 HIS 35 1HB HIS 35 8.681 -2.815 -1.967 235 HB3 HIS 35 2HB HIS 35 9.673 -3.611 -3.184 236 HD1 HIS 35 1HD HIS 35 11.979 -2.153 -3.850 237 HD2 HIS 35 2HD HIS 35 10.082 -1.235 -0.255 238 HE1 HIS 35 1HE HIS 35 13.650 -0.831 -2.459 239 H GLU 36 H GLU 36 7.895 -3.811 -5.309 240 HA GLU 36 HA GLU 36 5.016 -3.484 -4.542 241 HB2 GLU 36 1HB GLU 36 6.399 -5.123 -6.713 242 HB3 GLU 36 2HB GLU 36 4.685 -5.271 -6.299 243 HG2 GLU 36 1HG GLU 36 4.324 -2.913 -6.920 244 HG3 GLU 36 2HG GLU 36 6.036 -2.758 -7.338 245 H GLY 37 H GLY 37 4.141 -5.245 -3.318 246 HA2 GLY 37 1HA GLY 37 4.314 -7.288 -2.143 247 HA3 GLY 37 2HA GLY 37 6.059 -7.351 -2.479 248 H GLU 38 H GLU 38 5.324 -7.800 0.056 249 HA GLU 38 HA GLU 38 5.237 -5.337 1.630 250 HB2 GLU 38 1HB GLU 38 5.719 -7.132 3.501 251 HB3 GLU 38 2HB GLU 38 4.124 -7.003 2.758 252 HG2 GLU 38 1HG GLU 38 4.498 -8.926 1.383 253 HG3 GLU 38 2HG GLU 38 6.210 -8.983 1.824 254 H CYS 39 H CYS 39 6.880 -4.913 3.322 255 HA CYS 39 HA CYS 39 9.626 -5.815 2.638 256 HB2 CYS 39 1HB CYS 39 10.408 -3.468 2.693 257 HB3 CYS 39 2HB CYS 39 9.267 -3.740 1.365 258 H LEU 40 H LEU 40 11.157 -4.945 4.367 259 HA LEU 40 HA LEU 40 9.996 -4.309 6.974 260 HB2 LEU 40 1HB LEU 40 9.894 -6.827 6.865 261 HB3 LEU 40 2HB LEU 40 11.601 -6.852 6.439 262 HG LEU 40 HG LEU 40 12.180 -5.944 8.662 263 HD11 LEU 40 1HD1 LEU 40 9.184 -6.161 9.170 264 HD12 LEU 40 2HD1 LEU 40 10.178 -4.684 9.205 265 HD13 LEU 40 3HD1 LEU 40 10.417 -5.935 10.436 266 HD21 LEU 40 3HD2 LEU 40 10.395 -8.409 8.717 267 HD22 LEU 40 1HD2 LEU 40 11.641 -7.989 9.917 268 HD23 LEU 40 2HD2 LEU 40 12.112 -8.367 8.249 Start of MODEL 7 1 H1 GLU 1 1H GLU 1 -21.617 7.927 -2.146 2 H2 GLU 1 2H GLU 1 -20.148 8.427 -2.701 3 H3 GLU 1 3H GLU 1 -21.262 7.827 -3.755 4 HA GLU 1 HA GLU 1 -21.147 5.658 -2.759 5 HB2 GLU 1 1HB GLU 1 -19.081 4.973 -3.642 6 HB3 GLU 1 2HB GLU 1 -19.577 6.340 -4.629 7 HG2 GLU 1 1HG GLU 1 -17.493 6.493 -2.385 8 HG3 GLU 1 2HG GLU 1 -17.115 6.256 -4.092 9 H ALA 2 H ALA 2 -20.382 4.267 -1.099 10 HA ALA 2 HA ALA 2 -19.856 5.691 1.377 11 HB1 ALA 2 3HB ALA 2 -19.972 2.699 0.774 12 HB2 ALA 2 1HB ALA 2 -19.975 3.443 2.390 13 HB3 ALA 2 2HB ALA 2 -21.343 3.718 1.287 14 H ALA 3 H ALA 3 -17.926 3.784 -0.899 15 HA ALA 3 HA ALA 3 -15.454 4.647 0.433 16 HB1 ALA 3 3HB ALA 3 -14.572 2.323 0.575 17 HB2 ALA 3 1HB ALA 3 -16.010 2.501 1.603 18 HB3 ALA 3 2HB ALA 3 -16.139 1.684 0.026 19 H VAL 4 H VAL 4 -13.589 3.895 -1.046 20 HA VAL 4 HA VAL 4 -14.540 3.674 -3.865 21 HB VAL 4 HB VAL 4 -12.630 5.130 -4.559 22 HG11 VAL 4 1HG1 VAL 4 -14.876 6.093 -4.245 23 HG12 VAL 4 2HG1 VAL 4 -14.493 6.452 -2.541 24 HG13 VAL 4 3HG1 VAL 4 -13.604 7.268 -3.851 25 HG21 VAL 4 3HG2 VAL 4 -12.275 5.658 -1.560 26 HG22 VAL 4 1HG2 VAL 4 -11.128 4.782 -2.607 27 HG23 VAL 4 2HG2 VAL 4 -11.438 6.503 -2.878 28 H CYS 5 H CYS 5 -12.336 2.504 -1.470 29 HA CYS 5 HA CYS 5 -10.843 1.017 -3.576 30 HB2 CYS 5 1HB CYS 5 -9.802 2.721 -1.754 31 HB3 CYS 5 2HB CYS 5 -9.718 1.207 -0.841 32 H THR 6 H THR 6 -10.126 -1.192 -3.007 33 HA THR 6 HA THR 6 -12.251 -2.620 -1.552 34 HB THR 6 HB THR 6 -11.188 -4.588 -2.646 35 HG1 THR 6 1HG THR 6 -9.557 -4.112 -4.231 36 HG21 THR 6 1HG2 THR 6 -11.837 -4.091 -4.927 37 HG22 THR 6 2HG2 THR 6 -11.685 -2.346 -4.633 38 HG23 THR 6 3HG2 THR 6 -12.972 -3.278 -3.828 39 H THR 7 H THR 7 -11.528 -4.605 -0.307 40 HA THR 7 HA THR 7 -9.268 -3.879 1.474 41 HB THR 7 HB THR 7 -10.313 -5.654 2.959 42 HG1 THR 7 1HG THR 7 -12.272 -6.496 2.309 43 HG21 THR 7 1HG2 THR 7 -12.237 -4.320 3.624 44 HG22 THR 7 2HG2 THR 7 -12.264 -3.493 2.052 45 HG23 THR 7 3HG2 THR 7 -10.911 -3.227 3.178 46 H GLU 8 H GLU 8 -9.062 -5.142 -1.240 47 HA GLU 8 HA GLU 8 -8.348 -7.913 -0.903 48 HB2 GLU 8 1HB GLU 8 -7.729 -5.839 -3.023 49 HB3 GLU 8 2HB GLU 8 -7.156 -7.510 -3.134 50 HG2 GLU 8 1HG GLU 8 -9.362 -8.373 -3.259 51 HG3 GLU 8 2HG GLU 8 -10.072 -6.833 -2.768 52 H TRP 9 H TRP 9 -6.543 -8.842 -0.212 53 HA TRP 9 HA TRP 9 -4.400 -7.353 0.983 54 HB2 TRP 9 1HB TRP 9 -4.903 -9.607 1.721 55 HB3 TRP 9 2HB TRP 9 -4.641 -10.252 0.098 56 HD1 TRP 9 HD TRP 9 -2.279 -11.236 -0.333 57 HE1 TRP 9 1HE TRP 9 -0.009 -11.224 0.780 58 HE3 TRP 9 3HE TRP 9 -3.280 -7.721 3.250 59 HZ2 TRP 9 2HZ TRP 9 1.271 -9.811 2.889 60 HZ3 TRP 9 3HZ TRP 9 -1.425 -7.043 4.784 61 HH2 TRP 9 HH TRP 9 0.826 -8.086 4.604 62 H ASP 10 H ASP 10 -3.144 -6.048 -0.163 63 HA ASP 10 HA ASP 10 -1.810 -7.155 -2.584 64 HB2 ASP 10 1HB ASP 10 -3.808 -5.744 -3.235 65 HB3 ASP 10 2HB ASP 10 -3.049 -4.376 -2.428 66 HA PRO 11 HA PRO 11 0.720 -5.022 0.606 67 HB2 PRO 11 1HB PRO 11 2.913 -6.702 0.593 68 HB3 PRO 11 2HB PRO 11 1.460 -6.950 1.613 69 HG2 PRO 11 1HG PRO 11 2.106 -8.194 -1.048 70 HG3 PRO 11 2HG PRO 11 1.563 -8.966 0.454 71 HD2 PRO 11 1HD PRO 11 -0.163 -8.385 -1.523 72 HD3 PRO 11 2HD PRO 11 -0.628 -8.122 0.199 73 H VAL 12 H VAL 12 1.975 -3.403 0.210 74 HA VAL 12 HA VAL 12 3.897 -3.478 -2.056 75 HB VAL 12 HB VAL 12 3.157 -1.153 -2.714 76 HG11 VAL 12 1HG1 VAL 12 0.969 -3.256 -3.038 77 HG12 VAL 12 2HG1 VAL 12 1.236 -1.843 -4.075 78 HG13 VAL 12 3HG1 VAL 12 2.441 -3.146 -4.027 79 HG21 VAL 12 3HG2 VAL 12 0.939 -0.345 -2.060 80 HG22 VAL 12 1HG2 VAL 12 0.679 -1.774 -1.039 81 HG23 VAL 12 2HG2 VAL 12 1.937 -0.588 -0.617 82 H CYS 13 H CYS 13 5.461 -1.673 -1.802 83 HA CYS 13 HA CYS 13 5.628 -0.760 1.048 84 HB2 CYS 13 1HB CYS 13 7.097 -2.689 0.640 85 HB3 CYS 13 2HB CYS 13 7.810 -1.841 -0.726 86 H GLY 14 H GLY 14 5.836 1.356 1.238 87 HA2 GLY 14 1HA GLY 14 5.943 2.929 -1.224 88 HA3 GLY 14 2HA GLY 14 5.686 3.532 0.414 89 H LYS 15 H LYS 15 7.140 5.079 -1.116 90 HA LYS 15 HA LYS 15 9.981 4.556 -1.084 91 HB2 LYS 15 1HB LYS 15 8.351 7.110 -1.298 92 HB3 LYS 15 2HB LYS 15 10.119 7.069 -1.412 93 HG2 LYS 15 1HG LYS 15 9.957 5.498 -3.285 94 HG3 LYS 15 2HG LYS 15 8.203 5.579 -3.231 95 HD2 LYS 15 1HD LYS 15 8.298 7.985 -3.738 96 HD3 LYS 15 2HD LYS 15 10.072 7.901 -3.793 97 HE2 LYS 15 1HE LYS 15 8.185 6.294 -5.576 98 HE3 LYS 15 2HE LYS 15 9.015 7.787 -6.064 99 HZ1 LYS 15 3HZ LYS 15 10.420 5.311 -5.203 100 HZ2 LYS 15 1HZ LYS 15 11.123 6.677 -5.800 101 HZ3 LYS 15 2HZ LYS 15 10.176 5.746 -6.776 102 H ASP 16 H ASP 16 7.861 5.283 1.463 103 HA ASP 16 HA ASP 16 9.982 6.493 3.137 104 HB2 ASP 16 1HB ASP 16 7.575 7.288 3.198 105 HB3 ASP 16 2HB ASP 16 7.132 5.713 3.878 106 H GLY 17 H GLY 17 9.548 3.484 2.033 107 HA2 GLY 17 1HA GLY 17 10.550 1.547 2.780 108 HA3 GLY 17 2HA GLY 17 10.896 2.320 4.329 109 H LYS 18 H LYS 18 7.856 2.971 4.404 110 HA LYS 18 HA LYS 18 7.215 0.704 6.055 111 HB2 LYS 18 1HB LYS 18 5.592 3.085 5.101 112 HB3 LYS 18 2HB LYS 18 4.973 1.865 6.227 113 HG2 LYS 18 1HG LYS 18 6.762 2.384 7.818 114 HG3 LYS 18 2HG LYS 18 7.433 3.586 6.701 115 HD2 LYS 18 1HD LYS 18 5.431 4.949 6.876 116 HD3 LYS 18 2HD LYS 18 4.622 3.703 7.848 117 HE2 LYS 18 1HE LYS 18 5.464 5.521 9.281 118 HE3 LYS 18 2HE LYS 18 6.271 3.986 9.648 119 HZ1 LYS 18 3HZ LYS 18 7.437 6.096 7.919 120 HZ2 LYS 18 1HZ LYS 18 8.187 4.720 8.428 121 HZ3 LYS 18 2HZ LYS 18 7.802 5.895 9.519 122 H THR 19 H THR 19 5.932 -0.958 5.794 123 HA THR 19 HA THR 19 5.058 -1.721 3.094 124 HB THR 19 HB THR 19 4.840 -3.116 5.812 125 HG1 THR 19 1HG THR 19 6.708 -4.075 5.279 126 HG21 THR 19 1HG2 THR 19 4.331 -4.114 2.987 127 HG22 THR 19 2HG2 THR 19 3.158 -4.015 4.323 128 HG23 THR 19 3HG2 THR 19 4.506 -5.161 4.416 129 H TYR 20 H TYR 20 2.987 -1.596 2.388 130 HA TYR 20 HA TYR 20 0.882 -0.908 4.408 131 HB2 TYR 20 1HB TYR 20 1.157 -0.111 1.493 132 HB3 TYR 20 2HB TYR 20 -0.282 0.182 2.480 133 HD1 TYR 20 1HD TYR 20 -0.240 1.797 4.339 134 HD2 TYR 20 2HD TYR 20 3.240 1.160 1.901 135 HE1 TYR 20 1HE TYR 20 0.807 3.848 5.293 136 HE2 TYR 20 2HE TYR 20 4.281 3.217 2.855 137 HH TYR 20 HH TYR 20 2.614 5.246 5.268 138 H SER 21 H SER 21 -0.890 -2.208 4.461 139 HA SER 21 HA SER 21 -0.574 -4.844 3.534 140 HB2 SER 21 1HB SER 21 -3.213 -3.545 4.288 141 HB3 SER 21 2HB SER 21 -2.742 -5.249 4.472 142 HG SER 21 HG SER 21 -2.437 -4.308 6.448 143 H ASN 22 H ASN 22 -2.827 -2.321 2.324 144 HA ASN 22 HA ASN 22 -2.784 -3.768 -0.258 145 HB2 ASN 22 1HB ASN 22 -4.998 -2.828 -0.811 146 HB3 ASN 22 2HB ASN 22 -5.025 -3.969 0.531 147 HD21 ASN 22 2HD2 ASN 22 -7.122 -2.928 0.899 148 HD22 ASN 22 1HD2 ASN 22 -7.142 -1.484 1.881 149 H LEU 23 H LEU 23 -3.160 -2.259 -2.136 150 HA LEU 23 HA LEU 23 -1.306 -0.090 -2.132 151 HB2 LEU 23 1HB LEU 23 -2.094 -1.403 -4.112 152 HB3 LEU 23 2HB LEU 23 -3.666 -0.628 -3.965 153 HG LEU 23 HG LEU 23 -2.591 1.574 -4.446 154 HD11 LEU 23 1HD1 LEU 23 -0.127 -0.134 -4.990 155 HD12 LEU 23 2HD1 LEU 23 -0.295 1.097 -3.715 156 HD13 LEU 23 3HD1 LEU 23 -0.311 1.582 -5.419 157 HD21 LEU 23 3HD2 LEU 23 -2.253 1.117 -6.846 158 HD22 LEU 23 1HD2 LEU 23 -3.660 0.242 -6.211 159 HD23 LEU 23 2HD2 LEU 23 -2.132 -0.626 -6.501 160 H CYS 24 H CYS 24 -4.692 -0.326 -1.238 161 HA CYS 24 HA CYS 24 -5.434 2.386 -1.569 162 HB2 CYS 24 1HB CYS 24 -6.394 0.536 0.626 163 HB3 CYS 24 2HB CYS 24 -7.262 1.890 -0.093 164 H TRP 25 H TRP 25 -4.020 0.702 1.321 165 HA TRP 25 HA TRP 25 -4.044 3.139 2.866 166 HB2 TRP 25 1HB TRP 25 -2.444 0.587 3.222 167 HB3 TRP 25 2HB TRP 25 -2.485 1.925 4.379 168 HD1 TRP 25 HD TRP 25 -3.945 -1.300 4.155 169 HE1 TRP 25 1HE TRP 25 -6.202 -1.543 5.296 170 HE3 TRP 25 3HE TRP 25 -5.054 3.680 4.597 171 HZ2 TRP 25 2HZ TRP 25 -8.257 0.185 6.247 172 HZ3 TRP 25 3HZ TRP 25 -7.233 4.331 5.634 173 HH2 TRP 25 HH TRP 25 -8.812 2.585 6.459 174 H LEU 26 H LEU 26 -1.766 1.762 0.560 175 HA LEU 26 HA LEU 26 0.459 3.463 1.246 176 HB2 LEU 26 1HB LEU 26 0.614 1.459 -0.165 177 HB3 LEU 26 2HB LEU 26 -0.400 2.187 -1.372 178 HG LEU 26 HG LEU 26 2.070 1.945 -1.850 179 HD11 LEU 26 1HD1 LEU 26 2.127 3.930 -3.216 180 HD12 LEU 26 2HD1 LEU 26 0.870 4.702 -2.236 181 HD13 LEU 26 3HD1 LEU 26 0.479 3.270 -3.216 182 HD21 LEU 26 3HD2 LEU 26 2.244 4.432 -0.142 183 HD22 LEU 26 1HD2 LEU 26 3.529 3.747 -1.154 184 HD23 LEU 26 2HD2 LEU 26 2.929 2.839 0.248 185 H ASN 27 H ASN 27 -2.291 3.755 -1.025 186 HA ASN 27 HA ASN 27 -1.606 6.365 -1.992 187 HB2 ASN 27 1HB ASN 27 -3.143 4.945 -3.214 188 HB3 ASN 27 2HB ASN 27 -4.240 4.860 -1.831 189 HD21 ASN 27 2HD2 ASN 27 -2.766 7.195 -4.079 190 HD22 ASN 27 1HD2 ASN 27 -4.147 8.264 -4.099 191 H GLU 28 H GLU 28 -3.730 5.286 0.692 192 HA GLU 28 HA GLU 28 -4.707 7.887 1.365 193 HB2 GLU 28 1HB GLU 28 -4.296 5.360 2.992 194 HB3 GLU 28 2HB GLU 28 -5.052 6.808 3.660 195 HG2 GLU 28 1HG GLU 28 -6.175 5.706 1.108 196 HG3 GLU 28 2HG GLU 28 -6.473 4.813 2.608 197 H ALA 29 H ALA 29 -1.723 6.172 2.255 198 HA ALA 29 HA ALA 29 -0.980 8.165 4.248 199 HB1 ALA 29 3HB ALA 29 -0.220 5.877 4.478 200 HB2 ALA 29 1HB ALA 29 0.574 5.935 2.889 201 HB3 ALA 29 2HB ALA 29 1.186 6.938 4.228 202 H GLY 30 H GLY 30 -0.926 8.071 0.822 203 HA2 GLY 30 1HA GLY 30 -0.293 9.763 -0.606 204 HA3 GLY 30 2HA GLY 30 0.273 10.690 0.788 205 H VAL 31 H VAL 31 1.593 7.491 0.279 206 HA VAL 31 HA VAL 31 4.187 8.802 -0.340 207 HB VAL 31 HB VAL 31 4.134 5.864 0.134 208 HG11 VAL 31 1HG1 VAL 31 5.781 8.139 1.304 209 HG12 VAL 31 2HG1 VAL 31 6.104 6.400 1.487 210 HG13 VAL 31 3HG1 VAL 31 6.214 7.152 -0.116 211 HG21 VAL 31 3HG2 VAL 31 3.372 7.803 2.351 212 HG22 VAL 31 1HG2 VAL 31 2.470 6.375 1.776 213 HG23 VAL 31 2HG2 VAL 31 4.002 6.162 2.630 214 H GLY 32 H GLY 32 5.338 8.275 -2.163 215 HA2 GLY 32 1HA GLY 32 3.915 7.023 -4.356 216 HA3 GLY 32 2HA GLY 32 5.639 7.479 -4.340 217 H LEU 33 H LEU 33 4.315 4.936 -5.229 218 HA LEU 33 HA LEU 33 5.040 2.890 -3.286 219 HB2 LEU 33 1HB LEU 33 3.288 2.636 -5.034 220 HB3 LEU 33 2HB LEU 33 4.517 2.756 -6.285 221 HG LEU 33 HG LEU 33 4.901 0.585 -4.277 222 HD11 LEU 33 1HD1 LEU 33 3.247 -0.857 -5.412 223 HD12 LEU 33 2HD1 LEU 33 2.686 0.540 -6.359 224 HD13 LEU 33 3HD1 LEU 33 2.483 0.516 -4.590 225 HD21 LEU 33 3HD2 LEU 33 5.582 -0.693 -6.247 226 HD22 LEU 33 1HD2 LEU 33 6.392 0.885 -6.288 227 HD23 LEU 33 2HD2 LEU 33 4.989 0.586 -7.331 228 H ASP 34 H ASP 34 6.938 1.563 -3.336 229 HA ASP 34 HA ASP 34 8.929 2.339 -5.421 230 HB2 ASP 34 1HB ASP 34 9.368 3.205 -2.979 231 HB3 ASP 34 2HB ASP 34 9.947 1.556 -2.719 232 H HIS 35 H HIS 35 8.037 -0.189 -2.990 233 HA HIS 35 HA HIS 35 9.101 -2.136 -5.003 234 HB2 HIS 35 1HB HIS 35 8.835 -2.730 -2.063 235 HB3 HIS 35 2HB HIS 35 9.657 -3.677 -3.292 236 HD1 HIS 35 1HD HIS 35 11.869 -2.349 -4.398 237 HD2 HIS 35 2HD HIS 35 10.489 -1.054 -0.673 238 HE1 HIS 35 1HE HIS 35 13.760 -1.017 -3.344 239 H GLU 36 H GLU 36 7.859 -4.092 -5.242 240 HA GLU 36 HA GLU 36 4.994 -3.820 -4.403 241 HB2 GLU 36 1HB GLU 36 6.374 -5.606 -6.458 242 HB3 GLU 36 2HB GLU 36 4.666 -5.726 -6.014 243 HG2 GLU 36 1HG GLU 36 4.242 -3.489 -6.890 244 HG3 GLU 36 2HG GLU 36 5.965 -3.266 -7.228 245 H GLY 37 H GLY 37 4.212 -5.563 -3.061 246 HA2 GLY 37 1HA GLY 37 4.491 -7.477 -1.725 247 HA3 GLY 37 2HA GLY 37 6.205 -7.570 -2.188 248 H GLU 38 H GLU 38 5.837 -7.892 0.388 249 HA GLU 38 HA GLU 38 5.656 -5.419 1.885 250 HB2 GLU 38 1HB GLU 38 6.665 -8.168 2.701 251 HB3 GLU 38 2HB GLU 38 6.273 -6.845 3.803 252 HG2 GLU 38 1HG GLU 38 3.911 -6.928 3.010 253 HG3 GLU 38 2HG GLU 38 4.320 -8.325 2.005 254 H CYS 39 H CYS 39 7.305 -4.601 3.298 255 HA CYS 39 HA CYS 39 10.134 -5.146 2.456 256 HB2 CYS 39 1HB CYS 39 8.781 -2.652 3.565 257 HB3 CYS 39 2HB CYS 39 10.509 -2.937 3.772 258 H LEU 40 H LEU 40 11.584 -5.123 4.384 259 HA LEU 40 HA LEU 40 10.315 -5.593 7.002 260 HB2 LEU 40 1HB LEU 40 10.459 -7.842 5.872 261 HB3 LEU 40 2HB LEU 40 12.177 -7.561 5.601 262 HG LEU 40 HG LEU 40 12.569 -7.574 8.043 263 HD11 LEU 40 1HD1 LEU 40 10.749 -8.440 9.527 264 HD12 LEU 40 2HD1 LEU 40 9.599 -8.242 8.182 265 HD13 LEU 40 3HD1 LEU 40 10.418 -6.823 8.883 266 HD21 LEU 40 3HD2 LEU 40 12.790 -9.621 6.696 267 HD22 LEU 40 1HD2 LEU 40 11.072 -9.998 6.968 268 HD23 LEU 40 2HD2 LEU 40 12.214 -9.992 8.333 Start of MODEL 8 1 H1 GLU 1 1H GLU 1 -8.266 5.628 -11.338 2 H2 GLU 1 2H GLU 1 -8.877 7.064 -10.805 3 H3 GLU 1 3H GLU 1 -7.506 6.449 -10.123 4 HA GLU 1 HA GLU 1 -8.684 4.608 -9.189 5 HB2 GLU 1 1HB GLU 1 -9.674 5.722 -7.432 6 HB3 GLU 1 2HB GLU 1 -8.607 6.963 -8.074 7 HG2 GLU 1 1HG GLU 1 -11.625 6.796 -8.618 8 HG3 GLU 1 2HG GLU 1 -10.875 7.813 -7.388 9 H ALA 2 H ALA 2 -10.810 3.665 -8.663 10 HA ALA 2 HA ALA 2 -13.059 4.404 -10.446 11 HB1 ALA 2 3HB ALA 2 -13.401 1.901 -10.945 12 HB2 ALA 2 1HB ALA 2 -12.042 2.647 -11.815 13 HB3 ALA 2 2HB ALA 2 -11.725 1.629 -10.395 14 H ALA 3 H ALA 3 -12.397 1.442 -8.596 15 HA ALA 3 HA ALA 3 -14.072 2.246 -6.321 16 HB1 ALA 3 3HB ALA 3 -13.674 -0.183 -6.829 17 HB2 ALA 3 1HB ALA 3 -11.922 0.069 -6.616 18 HB3 ALA 3 2HB ALA 3 -13.023 0.251 -5.231 19 H VAL 4 H VAL 4 -12.998 2.986 -4.279 20 HA VAL 4 HA VAL 4 -10.463 4.371 -4.933 21 HB VAL 4 HB VAL 4 -11.039 5.966 -3.106 22 HG11 VAL 4 1HG1 VAL 4 -13.196 5.658 -5.247 23 HG12 VAL 4 2HG1 VAL 4 -12.808 7.143 -4.347 24 HG13 VAL 4 3HG1 VAL 4 -11.618 6.448 -5.465 25 HG21 VAL 4 3HG2 VAL 4 -13.347 5.993 -2.197 26 HG22 VAL 4 1HG2 VAL 4 -13.720 4.477 -3.040 27 HG23 VAL 4 2HG2 VAL 4 -12.511 4.506 -1.729 28 H CYS 5 H CYS 5 -11.919 2.304 -2.562 29 HA CYS 5 HA CYS 5 -9.175 1.830 -1.493 30 HB2 CYS 5 1HB CYS 5 -11.051 2.685 0.098 31 HB3 CYS 5 2HB CYS 5 -11.727 1.061 -0.062 32 H THR 6 H THR 6 -8.406 -0.326 -1.714 33 HA THR 6 HA THR 6 -10.295 -2.290 -2.894 34 HB THR 6 HB THR 6 -8.123 -3.650 -2.985 35 HG1 THR 6 1HG THR 6 -6.223 -2.280 -2.915 36 HG21 THR 6 1HG2 THR 6 -9.038 -2.463 -4.976 37 HG22 THR 6 2HG2 THR 6 -7.261 -2.514 -4.971 38 HG23 THR 6 3HG2 THR 6 -8.107 -1.020 -4.506 39 H THR 7 H THR 7 -10.710 -4.264 -1.695 40 HA THR 7 HA THR 7 -9.819 -4.183 1.125 41 HB THR 7 HB THR 7 -11.597 -5.943 1.481 42 HG1 THR 7 1HG THR 7 -12.959 -6.367 -0.240 43 HG21 THR 7 1HG2 THR 7 -13.505 -4.440 1.322 44 HG22 THR 7 2HG2 THR 7 -12.654 -3.410 0.150 45 HG23 THR 7 3HG2 THR 7 -12.086 -3.502 1.836 46 H GLU 8 H GLU 8 -8.737 -5.129 -1.527 47 HA GLU 8 HA GLU 8 -8.192 -7.954 -1.175 48 HB2 GLU 8 1HB GLU 8 -8.405 -6.797 -3.396 49 HB3 GLU 8 2HB GLU 8 -6.870 -5.979 -3.077 50 HG2 GLU 8 1HG GLU 8 -6.464 -7.886 -4.508 51 HG3 GLU 8 2HG GLU 8 -5.764 -8.213 -2.920 52 H TRP 9 H TRP 9 -6.517 -8.900 -0.103 53 HA TRP 9 HA TRP 9 -4.459 -7.399 1.266 54 HB2 TRP 9 1HB TRP 9 -4.888 -9.653 2.011 55 HB3 TRP 9 2HB TRP 9 -4.712 -10.297 0.373 56 HD1 TRP 9 HD TRP 9 -2.366 -11.268 -0.215 57 HE1 TRP 9 1HE TRP 9 -0.049 -11.297 0.787 58 HE3 TRP 9 3HE TRP 9 -3.177 -7.848 3.506 59 HZ2 TRP 9 2HZ TRP 9 1.340 -9.946 2.867 60 HZ3 TRP 9 3HZ TRP 9 -1.245 -7.217 4.960 61 HH2 TRP 9 HH TRP 9 0.988 -8.263 4.643 62 H ASP 10 H ASP 10 -3.154 -6.103 0.153 63 HA ASP 10 HA ASP 10 -1.942 -7.096 -2.385 64 HB2 ASP 10 1HB ASP 10 -3.999 -5.655 -2.800 65 HB3 ASP 10 2HB ASP 10 -3.179 -4.343 -1.975 66 HA PRO 11 HA PRO 11 0.753 -5.114 0.787 67 HB2 PRO 11 1HB PRO 11 2.926 -6.813 0.561 68 HB3 PRO 11 2HB PRO 11 1.543 -7.085 1.667 69 HG2 PRO 11 1HG PRO 11 2.004 -8.246 -1.064 70 HG3 PRO 11 2HG PRO 11 1.529 -9.055 0.438 71 HD2 PRO 11 1HD PRO 11 -0.280 -8.379 -1.432 72 HD3 PRO 11 2HD PRO 11 -0.654 -8.185 0.322 73 H VAL 12 H VAL 12 1.888 -3.446 0.311 74 HA VAL 12 HA VAL 12 3.701 -3.440 -2.044 75 HB VAL 12 HB VAL 12 2.849 -1.135 -2.634 76 HG11 VAL 12 1HG1 VAL 12 2.118 -3.142 -3.919 77 HG12 VAL 12 2HG1 VAL 12 0.705 -3.292 -2.855 78 HG13 VAL 12 3HG1 VAL 12 0.885 -1.866 -3.896 79 HG21 VAL 12 3HG2 VAL 12 0.497 -1.849 -0.817 80 HG22 VAL 12 1HG2 VAL 12 1.734 -0.616 -0.471 81 HG23 VAL 12 2HG2 VAL 12 0.637 -0.411 -1.847 82 H CYS 13 H CYS 13 5.220 -1.570 -1.797 83 HA CYS 13 HA CYS 13 5.403 -0.672 1.047 84 HB2 CYS 13 1HB CYS 13 6.852 -2.635 0.684 85 HB3 CYS 13 2HB CYS 13 7.608 -1.806 -0.669 86 H GLY 14 H GLY 14 5.788 1.445 1.248 87 HA2 GLY 14 1HA GLY 14 5.759 2.987 -1.234 88 HA3 GLY 14 2HA GLY 14 5.640 3.609 0.414 89 H LYS 15 H LYS 15 6.990 5.173 -1.070 90 HA LYS 15 HA LYS 15 9.844 4.607 -1.267 91 HB2 LYS 15 1HB LYS 15 8.193 7.155 -1.377 92 HB3 LYS 15 2HB LYS 15 9.958 7.143 -1.517 93 HG2 LYS 15 1HG LYS 15 9.809 5.671 -3.469 94 HG3 LYS 15 2HG LYS 15 8.053 5.677 -3.372 95 HD2 LYS 15 1HD LYS 15 7.984 8.055 -3.838 96 HD3 LYS 15 2HD LYS 15 9.753 8.162 -3.724 97 HE2 LYS 15 1HE LYS 15 9.133 8.129 -6.068 98 HE3 LYS 15 2HE LYS 15 9.970 6.622 -5.660 99 HZ1 LYS 15 3HZ LYS 15 8.039 6.198 -7.028 100 HZ2 LYS 15 1HZ LYS 15 7.037 6.933 -5.948 101 HZ3 LYS 15 2HZ LYS 15 7.797 5.525 -5.544 102 H ASP 16 H ASP 16 7.764 5.262 1.304 103 HA ASP 16 HA ASP 16 9.792 6.498 3.043 104 HB2 ASP 16 1HB ASP 16 8.017 6.490 4.715 105 HB3 ASP 16 2HB ASP 16 7.399 7.161 3.200 106 H GLY 17 H GLY 17 9.307 3.465 1.829 107 HA2 GLY 17 1HA GLY 17 10.363 1.507 2.438 108 HA3 GLY 17 2HA GLY 17 10.909 2.276 3.931 109 H LYS 18 H LYS 18 7.606 2.769 3.894 110 HA LYS 18 HA LYS 18 7.342 0.547 5.821 111 HB2 LYS 18 1HB LYS 18 5.415 2.781 5.099 112 HB3 LYS 18 2HB LYS 18 5.165 1.566 6.360 113 HG2 LYS 18 1HG LYS 18 7.531 2.459 7.202 114 HG3 LYS 18 2HG LYS 18 7.031 3.915 6.328 115 HD2 LYS 18 1HD LYS 18 5.419 2.494 8.497 116 HD3 LYS 18 2HD LYS 18 6.407 3.936 8.757 117 HE2 LYS 18 1HE LYS 18 4.003 3.791 6.885 118 HE3 LYS 18 2HE LYS 18 3.965 4.416 8.541 119 HZ1 LYS 18 3HZ LYS 18 5.632 6.078 7.823 120 HZ2 LYS 18 1HZ LYS 18 4.190 6.222 7.031 121 HZ3 LYS 18 2HZ LYS 18 5.480 5.543 6.264 122 H THR 19 H THR 19 6.047 -1.144 5.691 123 HA THR 19 HA THR 19 4.959 -1.909 3.081 124 HB THR 19 HB THR 19 4.835 -3.267 5.823 125 HG1 THR 19 1HG THR 19 6.680 -4.222 5.254 126 HG21 THR 19 1HG2 THR 19 4.400 -5.320 4.459 127 HG22 THR 19 2HG2 THR 19 4.196 -4.281 3.026 128 HG23 THR 19 3HG2 THR 19 3.076 -4.143 4.402 129 H TYR 20 H TYR 20 2.881 -1.699 2.475 130 HA TYR 20 HA TYR 20 0.872 -1.005 4.598 131 HB2 TYR 20 1HB TYR 20 1.012 -0.202 1.674 132 HB3 TYR 20 2HB TYR 20 -0.395 0.058 2.713 133 HD1 TYR 20 2HD TYR 20 3.135 1.069 2.087 134 HD2 TYR 20 1HD TYR 20 -0.386 1.764 4.455 135 HE1 TYR 20 2HE TYR 20 4.149 3.171 2.978 136 HE2 TYR 20 1HE TYR 20 0.636 3.862 5.343 137 HH TYR 20 HH TYR 20 3.916 4.944 4.399 138 H SER 21 H SER 21 -0.908 -2.338 4.678 139 HA SER 21 HA SER 21 -0.492 -4.965 3.657 140 HB2 SER 21 1HB SER 21 -2.909 -5.274 4.523 141 HB3 SER 21 2HB SER 21 -1.654 -4.807 5.691 142 HG SER 21 HG SER 21 -3.443 -3.494 5.977 143 H ASN 22 H ASN 22 -2.969 -2.506 2.784 144 HA ASN 22 HA ASN 22 -3.062 -3.848 0.138 145 HB2 ASN 22 1HB ASN 22 -5.291 -2.845 -0.241 146 HB3 ASN 22 2HB ASN 22 -5.245 -4.056 1.034 147 HD21 ASN 22 2HD2 ASN 22 -7.123 -3.250 1.989 148 HD22 ASN 22 1HD2 ASN 22 -7.112 -1.745 2.876 149 H LEU 23 H LEU 23 -3.482 -2.383 -1.688 150 HA LEU 23 HA LEU 23 -1.654 -0.188 -1.785 151 HB2 LEU 23 1HB LEU 23 -2.446 -1.559 -3.714 152 HB3 LEU 23 2HB LEU 23 -4.040 -0.837 -3.549 153 HG LEU 23 HG LEU 23 -3.063 1.387 -4.116 154 HD11 LEU 23 1HD1 LEU 23 -0.811 1.471 -5.133 155 HD12 LEU 23 2HD1 LEU 23 -0.545 -0.231 -4.688 156 HD13 LEU 23 3HD1 LEU 23 -0.730 1.009 -3.425 157 HD21 LEU 23 3HD2 LEU 23 -2.758 0.874 -6.510 158 HD22 LEU 23 1HD2 LEU 23 -4.119 -0.030 -5.817 159 HD23 LEU 23 2HD2 LEU 23 -2.569 -0.853 -6.118 160 H CYS 24 H CYS 24 -4.997 -0.457 -0.767 161 HA CYS 24 HA CYS 24 -5.823 2.234 -1.156 162 HB2 CYS 24 1HB CYS 24 -7.364 0.419 -0.579 163 HB3 CYS 24 2HB CYS 24 -6.603 0.238 0.990 164 H TRP 25 H TRP 25 -4.310 0.685 1.785 165 HA TRP 25 HA TRP 25 -4.272 3.214 3.152 166 HB2 TRP 25 1HB TRP 25 -2.519 0.806 3.677 167 HB3 TRP 25 2HB TRP 25 -2.879 2.127 4.797 168 HD1 TRP 25 HD TRP 25 -3.639 -1.202 4.828 169 HE1 TRP 25 1HE TRP 25 -5.966 -1.885 5.580 170 HE3 TRP 25 3HE TRP 25 -5.947 3.322 4.185 171 HZ2 TRP 25 2HZ TRP 25 -8.528 -0.659 5.811 172 HZ3 TRP 25 3HZ TRP 25 -8.387 3.500 4.685 173 HH2 TRP 25 HH TRP 25 -9.660 1.512 5.484 174 H LEU 26 H LEU 26 -2.030 1.695 0.892 175 HA LEU 26 HA LEU 26 0.199 3.445 1.424 176 HB2 LEU 26 1HB LEU 26 0.336 1.393 0.079 177 HB3 LEU 26 2HB LEU 26 -0.727 2.069 -1.122 178 HG LEU 26 HG LEU 26 1.716 1.851 -1.692 179 HD11 LEU 26 1HD1 LEU 26 1.734 3.801 -3.085 180 HD12 LEU 26 2HD1 LEU 26 0.561 4.630 -2.052 181 HD13 LEU 26 3HD1 LEU 26 0.067 3.201 -2.989 182 HD21 LEU 26 3HD2 LEU 26 3.216 3.651 -1.064 183 HD22 LEU 26 1HD2 LEU 26 2.673 2.753 0.366 184 HD23 LEU 26 2HD2 LEU 26 1.978 4.348 -0.002 185 H ASN 27 H ASN 27 -2.643 3.643 -0.748 186 HA ASN 27 HA ASN 27 -1.984 6.187 -1.875 187 HB2 ASN 27 1HB ASN 27 -3.731 4.384 -2.593 188 HB3 ASN 27 2HB ASN 27 -4.820 5.200 -1.465 189 HD21 ASN 27 2HD2 ASN 27 -4.401 7.841 -1.823 190 HD22 ASN 27 1HD2 ASN 27 -4.704 8.281 -3.486 191 H GLU 28 H GLU 28 -3.947 5.276 1.008 192 HA GLU 28 HA GLU 28 -4.852 7.955 1.537 193 HB2 GLU 28 1HB GLU 28 -4.458 5.598 3.422 194 HB3 GLU 28 2HB GLU 28 -5.247 7.114 3.862 195 HG2 GLU 28 1HG GLU 28 -6.218 5.121 1.796 196 HG3 GLU 28 2HG GLU 28 -6.927 5.434 3.377 197 H ALA 29 H ALA 29 -1.884 6.211 2.412 198 HA ALA 29 HA ALA 29 -1.012 8.264 4.278 199 HB1 ALA 29 3HB ALA 29 -0.260 5.970 4.531 200 HB2 ALA 29 1HB ALA 29 0.449 5.979 2.902 201 HB3 ALA 29 2HB ALA 29 1.141 7.009 4.181 202 H GLY 30 H GLY 30 -1.108 8.043 0.854 203 HA2 GLY 30 1HA GLY 30 -0.532 9.662 -0.672 204 HA3 GLY 30 2HA GLY 30 0.114 10.643 0.646 205 H VAL 31 H VAL 31 1.505 7.497 0.489 206 HA VAL 31 HA VAL 31 4.019 8.730 -0.382 207 HB VAL 31 HB VAL 31 3.922 5.789 0.085 208 HG11 VAL 31 1HG1 VAL 31 5.697 7.995 1.192 209 HG12 VAL 31 2HG1 VAL 31 5.992 6.245 1.269 210 HG13 VAL 31 3HG1 VAL 31 6.008 7.071 -0.298 211 HG21 VAL 31 3HG2 VAL 31 3.342 7.753 2.333 212 HG22 VAL 31 1HG2 VAL 31 2.379 6.338 1.825 213 HG23 VAL 31 2HG2 VAL 31 3.957 6.102 2.584 214 H GLY 32 H GLY 32 5.074 8.195 -2.233 215 HA2 GLY 32 1HA GLY 32 3.527 6.964 -4.369 216 HA3 GLY 32 2HA GLY 32 5.238 7.460 -4.456 217 H LEU 33 H LEU 33 3.725 4.846 -5.124 218 HA LEU 33 HA LEU 33 4.669 2.835 -3.297 219 HB2 LEU 33 1HB LEU 33 2.869 2.556 -5.000 220 HB3 LEU 33 2HB LEU 33 4.069 2.664 -6.280 221 HG LEU 33 HG LEU 33 4.453 0.530 -4.213 222 HD11 LEU 33 1HD1 LEU 33 2.855 -0.942 -5.396 223 HD12 LEU 33 2HD1 LEU 33 2.327 0.436 -6.388 224 HD13 LEU 33 3HD1 LEU 33 2.049 0.440 -4.629 225 HD21 LEU 33 3HD2 LEU 33 5.225 -0.774 -6.124 226 HD22 LEU 33 1HD2 LEU 33 6.025 0.806 -6.164 227 HD23 LEU 33 2HD2 LEU 33 4.668 0.477 -7.259 228 H ASP 34 H ASP 34 6.613 1.670 -3.293 229 HA ASP 34 HA ASP 34 8.642 2.547 -5.328 230 HB2 ASP 34 1HB ASP 34 8.991 3.306 -2.896 231 HB3 ASP 34 2HB ASP 34 9.348 1.619 -2.536 232 H HIS 35 H HIS 35 7.833 -0.085 -2.982 233 HA HIS 35 HA HIS 35 8.952 -1.984 -5.015 234 HB2 HIS 35 1HB HIS 35 8.635 -2.604 -2.084 235 HB3 HIS 35 2HB HIS 35 9.617 -3.439 -3.273 236 HD1 HIS 35 1HD HIS 35 11.821 -2.016 -4.135 237 HD2 HIS 35 2HD HIS 35 9.947 -0.636 -0.661 238 HE1 HIS 35 1HE HIS 35 13.471 -0.462 -2.982 239 H GLU 36 H GLU 36 7.774 -3.968 -5.301 240 HA GLU 36 HA GLU 36 4.890 -3.782 -4.517 241 HB2 GLU 36 1HB GLU 36 6.337 -5.594 -6.504 242 HB3 GLU 36 2HB GLU 36 4.613 -5.670 -6.133 243 HG2 GLU 36 1HG GLU 36 5.982 -3.235 -7.350 244 HG3 GLU 36 2HG GLU 36 5.188 -4.504 -8.292 245 H GLY 37 H GLY 37 4.116 -5.480 -3.148 246 HA2 GLY 37 1HA GLY 37 4.364 -7.387 -1.802 247 HA3 GLY 37 2HA GLY 37 6.070 -7.520 -2.279 248 H GLU 38 H GLU 38 5.769 -7.870 0.274 249 HA GLU 38 HA GLU 38 5.619 -5.447 1.847 250 HB2 GLU 38 1HB GLU 38 6.732 -8.184 2.552 251 HB3 GLU 38 2HB GLU 38 6.320 -6.909 3.699 252 HG2 GLU 38 1HG GLU 38 3.943 -7.066 2.971 253 HG3 GLU 38 2HG GLU 38 4.378 -8.410 1.908 254 H CYS 39 H CYS 39 7.295 -4.614 3.205 255 HA CYS 39 HA CYS 39 10.104 -5.085 2.262 256 HB2 CYS 39 1HB CYS 39 8.758 -2.680 3.562 257 HB3 CYS 39 2HB CYS 39 10.501 -2.937 3.645 258 H LEU 40 H LEU 40 11.614 -5.277 4.059 259 HA LEU 40 HA LEU 40 10.437 -5.928 6.713 260 HB2 LEU 40 1HB LEU 40 12.341 -7.624 5.041 261 HB3 LEU 40 2HB LEU 40 12.297 -7.706 6.790 262 HG LEU 40 HG LEU 40 9.861 -8.417 6.605 263 HD11 LEU 40 1HD1 LEU 40 9.281 -9.611 4.474 264 HD12 LEU 40 2HD1 LEU 40 10.686 -8.839 3.701 265 HD13 LEU 40 3HD1 LEU 40 9.339 -7.853 4.301 266 HD21 LEU 40 3HD2 LEU 40 12.065 -10.175 5.453 267 HD22 LEU 40 1HD2 LEU 40 10.544 -10.750 6.179 268 HD23 LEU 40 2HD2 LEU 40 11.736 -9.895 7.180 Start of MODEL 9 1 H1 GLU 1 1H GLU 1 -13.826 9.363 -11.333 2 H2 GLU 1 2H GLU 1 -15.185 9.120 -10.427 3 H3 GLU 1 3H GLU 1 -13.759 9.488 -9.687 4 HA GLU 1 HA GLU 1 -14.358 7.011 -11.168 5 HB2 GLU 1 1HB GLU 1 -12.055 7.589 -11.525 6 HB3 GLU 1 2HB GLU 1 -11.838 8.065 -9.845 7 HG2 GLU 1 1HG GLU 1 -10.702 5.961 -10.243 8 HG3 GLU 1 2HG GLU 1 -12.050 5.698 -9.135 9 H ALA 2 H ALA 2 -15.123 5.325 -9.929 10 HA ALA 2 HA ALA 2 -16.246 6.058 -7.406 11 HB1 ALA 2 3HB ALA 2 -17.034 3.714 -7.348 12 HB2 ALA 2 1HB ALA 2 -17.313 4.455 -8.940 13 HB3 ALA 2 2HB ALA 2 -15.964 3.313 -8.711 14 H ALA 3 H ALA 3 -13.434 3.958 -8.190 15 HA ALA 3 HA ALA 3 -12.449 4.330 -5.442 16 HB1 ALA 3 3HB ALA 3 -13.033 1.559 -6.609 17 HB2 ALA 3 1HB ALA 3 -12.179 1.880 -5.080 18 HB3 ALA 3 2HB ALA 3 -13.896 2.316 -5.246 19 H VAL 4 H VAL 4 -10.197 3.753 -5.279 20 HA VAL 4 HA VAL 4 -8.857 3.245 -7.884 21 HB VAL 4 HB VAL 4 -7.030 4.845 -7.182 22 HG11 VAL 4 1HG1 VAL 4 -9.783 6.110 -7.522 23 HG12 VAL 4 2HG1 VAL 4 -8.214 6.871 -7.877 24 HG13 VAL 4 3HG1 VAL 4 -8.758 5.480 -8.836 25 HG21 VAL 4 3HG2 VAL 4 -7.566 4.946 -4.743 26 HG22 VAL 4 1HG2 VAL 4 -7.521 6.553 -5.477 27 HG23 VAL 4 2HG2 VAL 4 -9.087 5.796 -5.118 28 H CYS 5 H CYS 5 -8.908 2.755 -4.463 29 HA CYS 5 HA CYS 5 -6.483 1.048 -4.686 30 HB2 CYS 5 1HB CYS 5 -6.149 1.423 -2.331 31 HB3 CYS 5 2HB CYS 5 -6.259 2.967 -3.171 32 H THR 6 H THR 6 -6.504 -1.005 -3.487 33 HA THR 6 HA THR 6 -9.229 -2.172 -3.373 34 HB THR 6 HB THR 6 -7.825 -4.288 -3.077 35 HG1 THR 6 1HG THR 6 -5.559 -3.872 -3.783 36 HG21 THR 6 1HG2 THR 6 -7.099 -4.409 -5.393 37 HG22 THR 6 2HG2 THR 6 -7.120 -2.638 -5.531 38 HG23 THR 6 3HG2 THR 6 -8.644 -3.534 -5.318 39 H THR 7 H THR 7 -9.948 -3.372 -1.534 40 HA THR 7 HA THR 7 -8.531 -2.785 0.996 41 HB THR 7 HB THR 7 -10.671 -3.508 2.113 42 HG1 THR 7 1HG THR 7 -12.454 -3.827 0.742 43 HG21 THR 7 1HG2 THR 7 -11.988 -1.539 1.545 44 HG22 THR 7 2HG2 THR 7 -11.109 -1.337 0.014 45 HG23 THR 7 3HG2 THR 7 -10.270 -1.088 1.565 46 H GLU 8 H GLU 8 -8.629 -4.770 -1.263 47 HA GLU 8 HA GLU 8 -8.598 -7.396 0.006 48 HB2 GLU 8 1HB GLU 8 -7.755 -6.445 -2.763 49 HB3 GLU 8 2HB GLU 8 -7.709 -8.126 -2.221 50 HG2 GLU 8 1HG GLU 8 -9.756 -8.261 -3.073 51 HG3 GLU 8 2HG GLU 8 -10.278 -7.460 -1.593 52 H TRP 9 H TRP 9 -6.833 -8.487 0.723 53 HA TRP 9 HA TRP 9 -4.515 -7.149 1.629 54 HB2 TRP 9 1HB TRP 9 -5.014 -9.338 2.488 55 HB3 TRP 9 2HB TRP 9 -5.026 -10.045 0.868 56 HD1 TRP 9 HD TRP 9 -2.759 -11.064 0.005 57 HE1 TRP 9 1HE TRP 9 -0.390 -11.281 0.847 58 HE3 TRP 9 3HE TRP 9 -3.111 -7.789 3.924 59 HZ2 TRP 9 2HZ TRP 9 1.210 -10.130 2.889 60 HZ3 TRP 9 3HZ TRP 9 -1.050 -7.359 5.277 61 HH2 TRP 9 HH TRP 9 1.084 -8.525 4.763 62 H ASP 10 H ASP 10 -3.307 -5.944 0.408 63 HA ASP 10 HA ASP 10 -2.209 -7.046 -2.143 64 HB2 ASP 10 1HB ASP 10 -4.235 -5.548 -2.541 65 HB3 ASP 10 2HB ASP 10 -3.344 -4.236 -1.776 66 HA PRO 11 HA PRO 11 0.604 -5.121 0.958 67 HB2 PRO 11 1HB PRO 11 2.758 -6.833 0.578 68 HB3 PRO 11 2HB PRO 11 1.449 -7.091 1.774 69 HG2 PRO 11 1HG PRO 11 1.715 -8.250 -0.982 70 HG3 PRO 11 2HG PRO 11 1.324 -9.053 0.547 71 HD2 PRO 11 1HD PRO 11 -0.591 -8.355 -1.200 72 HD3 PRO 11 2HD PRO 11 -0.840 -8.133 0.571 73 H VAL 12 H VAL 12 1.796 -3.479 0.494 74 HA VAL 12 HA VAL 12 3.436 -3.397 -1.978 75 HB VAL 12 HB VAL 12 2.517 -1.055 -2.394 76 HG11 VAL 12 1HG1 VAL 12 1.903 -2.998 -3.824 77 HG12 VAL 12 2HG1 VAL 12 0.489 -3.286 -2.789 78 HG13 VAL 12 3HG1 VAL 12 0.614 -1.783 -3.728 79 HG21 VAL 12 3HG2 VAL 12 0.280 -0.490 -1.571 80 HG22 VAL 12 1HG2 VAL 12 0.205 -2.003 -0.646 81 HG23 VAL 12 2HG2 VAL 12 1.386 -0.744 -0.209 82 H CYS 13 H CYS 13 4.904 -1.494 -1.839 83 HA CYS 13 HA CYS 13 5.299 -0.617 0.984 84 HB2 CYS 13 1HB CYS 13 6.767 -2.530 0.439 85 HB3 CYS 13 2HB CYS 13 7.400 -1.622 -0.930 86 H GLY 14 H GLY 14 5.658 1.480 1.215 87 HA2 GLY 14 1HA GLY 14 5.382 3.146 -1.155 88 HA3 GLY 14 2HA GLY 14 5.506 3.689 0.522 89 H LYS 15 H LYS 15 6.702 5.234 -1.222 90 HA LYS 15 HA LYS 15 9.446 4.551 -1.823 91 HB2 LYS 15 1HB LYS 15 7.985 7.203 -1.634 92 HB3 LYS 15 2HB LYS 15 9.684 7.052 -2.113 93 HG2 LYS 15 1HG LYS 15 9.012 5.566 -3.969 94 HG3 LYS 15 2HG LYS 15 7.325 5.797 -3.545 95 HD2 LYS 15 1HD LYS 15 7.547 8.210 -3.980 96 HD3 LYS 15 2HD LYS 15 9.258 7.960 -4.405 97 HE2 LYS 15 1HE LYS 15 8.553 6.365 -6.190 98 HE3 LYS 15 2HE LYS 15 6.857 6.708 -5.806 99 HZ1 LYS 15 3HZ LYS 15 7.263 9.025 -6.411 100 HZ2 LYS 15 1HZ LYS 15 7.629 8.026 -7.673 101 HZ3 LYS 15 2HZ LYS 15 8.838 8.694 -6.771 102 H ASP 16 H ASP 16 7.911 5.498 1.112 103 HA ASP 16 HA ASP 16 10.476 6.383 2.289 104 HB2 ASP 16 1HB ASP 16 9.206 7.089 4.166 105 HB3 ASP 16 2HB ASP 16 8.310 7.605 2.729 106 H GLY 17 H GLY 17 9.337 3.498 1.474 107 HA2 GLY 17 1HA GLY 17 10.257 1.477 2.093 108 HA3 GLY 17 2HA GLY 17 10.929 2.219 3.539 109 H LYS 18 H LYS 18 7.624 2.911 3.653 110 HA LYS 18 HA LYS 18 7.378 0.810 5.694 111 HB2 LYS 18 1HB LYS 18 5.259 2.762 4.782 112 HB3 LYS 18 2HB LYS 18 5.287 1.862 6.298 113 HG2 LYS 18 1HG LYS 18 7.250 3.993 5.460 114 HG3 LYS 18 2HG LYS 18 5.870 4.266 6.515 115 HD2 LYS 18 1HD LYS 18 6.914 3.355 8.322 116 HD3 LYS 18 2HD LYS 18 7.797 2.149 7.363 117 HE2 LYS 18 1HE LYS 18 9.288 3.928 8.325 118 HE3 LYS 18 2HE LYS 18 9.356 3.806 6.556 119 HZ1 LYS 18 3HZ LYS 18 9.209 6.102 7.218 120 HZ2 LYS 18 1HZ LYS 18 7.819 5.842 8.068 121 HZ3 LYS 18 2HZ LYS 18 7.821 5.696 6.422 122 H THR 19 H THR 19 6.171 -0.967 5.684 123 HA THR 19 HA THR 19 5.020 -1.898 3.146 124 HB THR 19 HB THR 19 5.143 -3.179 5.927 125 HG1 THR 19 1HG THR 19 6.955 -4.156 5.201 126 HG21 THR 19 1HG2 THR 19 3.354 -4.209 4.675 127 HG22 THR 19 2HG2 THR 19 4.752 -5.297 4.630 128 HG23 THR 19 3HG2 THR 19 4.361 -4.296 3.210 129 H TYR 20 H TYR 20 2.907 -1.764 2.638 130 HA TYR 20 HA TYR 20 0.974 -1.194 4.858 131 HB2 TYR 20 1HB TYR 20 0.894 -0.378 1.937 132 HB3 TYR 20 2HB TYR 20 -0.436 -0.161 3.082 133 HD1 TYR 20 1HD TYR 20 -0.224 1.443 4.979 134 HD2 TYR 20 2HD TYR 20 2.896 1.037 2.049 135 HE1 TYR 20 1HE TYR 20 0.814 3.553 5.788 136 HE2 TYR 20 2HE TYR 20 3.923 3.159 2.859 137 HH TYR 20 HH TYR 20 2.536 5.035 5.555 138 H SER 21 H SER 21 -0.763 -2.553 5.026 139 HA SER 21 HA SER 21 -0.427 -5.170 3.915 140 HB2 SER 21 1HB SER 21 -2.809 -5.417 4.966 141 HB3 SER 21 2HB SER 21 -1.423 -5.084 6.032 142 HG SER 21 HG SER 21 -3.106 -3.674 6.532 143 H ASN 22 H ASN 22 -3.012 -2.736 3.416 144 HA ASN 22 HA ASN 22 -3.583 -4.081 0.808 145 HB2 ASN 22 1HB ASN 22 -5.469 -2.153 2.128 146 HB3 ASN 22 2HB ASN 22 -5.783 -3.290 0.818 147 HD21 ASN 22 2HD2 ASN 22 -7.142 -2.912 3.411 148 HD22 ASN 22 1HD2 ASN 22 -7.092 -4.481 4.175 149 H LEU 23 H LEU 23 -4.167 -2.576 -0.944 150 HA LEU 23 HA LEU 23 -2.228 -0.464 -1.209 151 HB2 LEU 23 1HB LEU 23 -3.237 -1.804 -3.058 152 HB3 LEU 23 2HB LEU 23 -4.777 -1.010 -2.775 153 HG LEU 23 HG LEU 23 -3.833 1.141 -3.486 154 HD11 LEU 23 1HD1 LEU 23 -1.490 0.888 -2.849 155 HD12 LEU 23 2HD1 LEU 23 -1.596 1.192 -4.592 156 HD13 LEU 23 3HD1 LEU 23 -1.291 -0.458 -3.997 157 HD21 LEU 23 3HD2 LEU 23 -4.881 -0.409 -5.117 158 HD22 LEU 23 1HD2 LEU 23 -3.292 -1.133 -5.444 159 HD23 LEU 23 2HD2 LEU 23 -3.605 0.570 -5.864 160 H CYS 24 H CYS 24 -5.651 -0.492 -0.094 161 HA CYS 24 HA CYS 24 -5.925 2.356 -0.299 162 HB2 CYS 24 1HB CYS 24 -7.321 0.345 1.471 163 HB3 CYS 24 2HB CYS 24 -7.691 2.067 1.481 164 H TRP 25 H TRP 25 -4.251 0.408 2.113 165 HA TRP 25 HA TRP 25 -4.204 2.606 4.030 166 HB2 TRP 25 1HB TRP 25 -2.515 0.093 3.818 167 HB3 TRP 25 2HB TRP 25 -2.456 1.252 5.154 168 HD1 TRP 25 HD TRP 25 -4.120 -1.873 4.263 169 HE1 TRP 25 1HE TRP 25 -6.150 -2.375 5.700 170 HE3 TRP 25 3HE TRP 25 -4.650 2.764 6.342 171 HZ2 TRP 25 2HZ TRP 25 -7.833 -0.940 7.502 172 HZ3 TRP 25 3HZ TRP 25 -6.539 3.151 7.933 173 HH2 TRP 25 HH TRP 25 -8.117 1.305 8.496 174 H LEU 26 H LEU 26 -2.172 1.431 1.380 175 HA LEU 26 HA LEU 26 0.032 3.243 1.766 176 HB2 LEU 26 1HB LEU 26 0.069 1.251 0.334 177 HB3 LEU 26 2HB LEU 26 -1.137 1.941 -0.712 178 HG LEU 26 HG LEU 26 1.166 1.816 -1.605 179 HD11 LEU 26 1HD1 LEU 26 0.091 4.642 -1.583 180 HD12 LEU 26 2HD1 LEU 26 -0.587 3.316 -2.559 181 HD13 LEU 26 3HD1 LEU 26 1.081 3.864 -2.828 182 HD21 LEU 26 3HD2 LEU 26 2.391 2.460 0.350 183 HD22 LEU 26 1HD2 LEU 26 1.701 4.098 0.275 184 HD23 LEU 26 2HD2 LEU 26 2.772 3.519 -1.019 185 H ASN 27 H ASN 27 -3.016 3.379 -0.077 186 HA ASN 27 HA ASN 27 -2.629 5.939 -1.236 187 HB2 ASN 27 1HB ASN 27 -4.426 4.029 -1.599 188 HB3 ASN 27 2HB ASN 27 -5.366 4.957 -0.424 189 HD21 ASN 27 2HD2 ASN 27 -4.626 7.582 -1.164 190 HD22 ASN 27 1HD2 ASN 27 -5.257 7.869 -2.771 191 H GLU 28 H GLU 28 -4.137 4.995 1.884 192 HA GLU 28 HA GLU 28 -5.060 7.641 2.538 193 HB2 GLU 28 1HB GLU 28 -4.488 5.139 4.136 194 HB3 GLU 28 2HB GLU 28 -4.980 6.640 4.931 195 HG2 GLU 28 1HG GLU 28 -7.092 6.656 3.866 196 HG3 GLU 28 2HG GLU 28 -6.600 5.439 2.683 197 H ALA 29 H ALA 29 -1.974 5.952 3.054 198 HA ALA 29 HA ALA 29 -0.942 8.018 4.822 199 HB1 ALA 29 3HB ALA 29 1.206 6.816 4.482 200 HB2 ALA 29 1HB ALA 29 -0.123 5.736 4.966 201 HB3 ALA 29 2HB ALA 29 0.411 5.781 3.270 202 H GLY 30 H GLY 30 -1.304 7.675 1.394 203 HA2 GLY 30 1HA GLY 30 -0.963 9.286 -0.215 204 HA3 GLY 30 2HA GLY 30 -0.271 10.345 1.015 205 H VAL 31 H VAL 31 1.358 7.354 0.987 206 HA VAL 31 HA VAL 31 3.704 8.645 -0.101 207 HB VAL 31 HB VAL 31 3.749 5.682 0.198 208 HG11 VAL 31 1HG1 VAL 31 5.498 7.906 1.332 209 HG12 VAL 31 2HG1 VAL 31 5.874 6.171 1.304 210 HG13 VAL 31 3HG1 VAL 31 5.765 7.071 -0.220 211 HG21 VAL 31 3HG2 VAL 31 2.303 6.031 2.051 212 HG22 VAL 31 1HG2 VAL 31 3.936 5.866 2.712 213 HG23 VAL 31 2HG2 VAL 31 3.203 7.481 2.583 214 H GLY 32 H GLY 32 4.639 8.271 -2.012 215 HA2 GLY 32 1HA GLY 32 3.065 7.174 -4.173 216 HA3 GLY 32 2HA GLY 32 4.784 7.640 -4.260 217 H LEU 33 H LEU 33 3.385 5.189 -5.253 218 HA LEU 33 HA LEU 33 4.179 2.965 -3.588 219 HB2 LEU 33 1HB LEU 33 2.418 2.873 -5.344 220 HB3 LEU 33 2HB LEU 33 3.641 3.182 -6.573 221 HG LEU 33 HG LEU 33 4.712 1.002 -6.025 222 HD11 LEU 33 1HD1 LEU 33 3.376 -0.634 -4.716 223 HD12 LEU 33 2HD1 LEU 33 2.269 0.677 -4.247 224 HD13 LEU 33 3HD1 LEU 33 3.970 0.707 -3.726 225 HD21 LEU 33 3HD2 LEU 33 3.107 1.218 -7.877 226 HD22 LEU 33 1HD2 LEU 33 1.761 0.873 -6.763 227 HD23 LEU 33 2HD2 LEU 33 2.982 -0.375 -7.105 228 H ASP 34 H ASP 34 6.084 1.746 -3.659 229 HA ASP 34 HA ASP 34 8.094 2.586 -5.712 230 HB2 ASP 34 1HB ASP 34 8.526 3.333 -3.273 231 HB3 ASP 34 2HB ASP 34 8.937 1.647 -2.970 232 H HIS 35 H HIS 35 7.392 0.016 -3.278 233 HA HIS 35 HA HIS 35 8.228 -1.953 -5.380 234 HB2 HIS 35 1HB HIS 35 8.114 -2.596 -2.444 235 HB3 HIS 35 2HB HIS 35 8.999 -3.422 -3.715 236 HD1 HIS 35 1HD HIS 35 11.190 -2.062 -4.663 237 HD2 HIS 35 2HD HIS 35 9.543 -0.662 -1.088 238 HE1 HIS 35 1HE HIS 35 12.956 -0.597 -3.567 239 H GLU 36 H GLU 36 6.949 -3.866 -5.571 240 HA GLU 36 HA GLU 36 4.220 -3.664 -4.350 241 HB2 GLU 36 1HB GLU 36 5.259 -5.298 -6.708 242 HB3 GLU 36 2HB GLU 36 3.636 -5.437 -6.015 243 HG2 GLU 36 1HG GLU 36 3.205 -3.058 -6.593 244 HG3 GLU 36 2HG GLU 36 4.806 -2.963 -7.342 245 H GLY 37 H GLY 37 3.638 -5.453 -3.013 246 HA2 GLY 37 1HA GLY 37 4.111 -7.447 -1.833 247 HA3 GLY 37 2HA GLY 37 5.772 -7.447 -2.468 248 H GLU 38 H GLU 38 5.545 -7.856 0.170 249 HA GLU 38 HA GLU 38 5.474 -5.425 1.729 250 HB2 GLU 38 1HB GLU 38 6.606 -8.162 2.398 251 HB3 GLU 38 2HB GLU 38 6.268 -6.879 3.556 252 HG2 GLU 38 1HG GLU 38 3.851 -7.001 2.933 253 HG3 GLU 38 2HG GLU 38 4.222 -8.362 1.866 254 H CYS 39 H CYS 39 7.229 -4.612 3.043 255 HA CYS 39 HA CYS 39 9.965 -4.961 1.856 256 HB2 CYS 39 1HB CYS 39 8.575 -2.637 3.216 257 HB3 CYS 39 2HB CYS 39 10.321 -2.823 3.362 258 H LEU 40 H LEU 40 11.663 -4.870 3.576 259 HA LEU 40 HA LEU 40 10.830 -5.574 6.313 260 HB2 LEU 40 1HB LEU 40 11.036 -7.765 5.124 261 HB3 LEU 40 2HB LEU 40 12.633 -7.288 4.548 262 HG LEU 40 HG LEU 40 13.478 -7.277 6.870 263 HD11 LEU 40 1HD1 LEU 40 10.681 -8.271 7.549 264 HD12 LEU 40 2HD1 LEU 40 11.462 -6.776 8.123 265 HD13 LEU 40 3HD1 LEU 40 12.082 -8.352 8.647 266 HD21 LEU 40 3HD2 LEU 40 12.080 -9.847 6.034 267 HD22 LEU 40 1HD2 LEU 40 13.456 -9.717 7.157 268 HD23 LEU 40 2HD2 LEU 40 13.663 -9.276 5.451 Start of MODEL 10 1 H1 GLU 1 1H GLU 1 -11.755 12.722 -8.544 2 H2 GLU 1 2H GLU 1 -12.959 12.514 -7.433 3 H3 GLU 1 3H GLU 1 -11.528 13.198 -6.983 4 HA GLU 1 HA GLU 1 -11.852 10.427 -7.928 5 HB2 GLU 1 1HB GLU 1 -9.586 10.063 -7.514 6 HB3 GLU 1 2HB GLU 1 -9.612 11.619 -8.330 7 HG2 GLU 1 1HG GLU 1 -9.335 11.266 -5.292 8 HG3 GLU 1 2HG GLU 1 -7.977 11.450 -6.404 9 H ALA 2 H ALA 2 -11.547 8.780 -6.217 10 HA ALA 2 HA ALA 2 -11.817 9.693 -3.439 11 HB1 ALA 2 3HB ALA 2 -13.993 8.033 -4.829 12 HB2 ALA 2 1HB ALA 2 -13.906 8.378 -3.086 13 HB3 ALA 2 2HB ALA 2 -14.190 9.703 -4.236 14 H ALA 3 H ALA 3 -11.789 7.611 -2.050 15 HA ALA 3 HA ALA 3 -9.782 5.788 -3.133 16 HB1 ALA 3 3HB ALA 3 -9.961 4.710 -0.897 17 HB2 ALA 3 1HB ALA 3 -9.723 6.466 -0.751 18 HB3 ALA 3 2HB ALA 3 -11.339 5.758 -0.500 19 H VAL 4 H VAL 4 -10.527 4.473 -4.704 20 HA VAL 4 HA VAL 4 -13.138 3.083 -4.303 21 HB VAL 4 HB VAL 4 -13.019 2.601 -6.750 22 HG11 VAL 4 1HG1 VAL 4 -14.190 4.627 -5.894 23 HG12 VAL 4 2HG1 VAL 4 -12.695 5.567 -6.106 24 HG13 VAL 4 3HG1 VAL 4 -13.519 4.871 -7.519 25 HG21 VAL 4 3HG2 VAL 4 -10.558 4.424 -6.756 26 HG22 VAL 4 1HG2 VAL 4 -10.522 2.657 -6.993 27 HG23 VAL 4 2HG2 VAL 4 -11.344 3.695 -8.171 28 H CYS 5 H CYS 5 -9.982 2.598 -3.657 29 HA CYS 5 HA CYS 5 -9.689 -0.101 -4.747 30 HB2 CYS 5 1HB CYS 5 -7.642 0.070 -3.072 31 HB3 CYS 5 2HB CYS 5 -7.634 0.886 -4.638 32 H THR 6 H THR 6 -9.442 -2.000 -3.438 33 HA THR 6 HA THR 6 -11.333 -2.004 -1.187 34 HB THR 6 HB THR 6 -11.122 -4.488 -1.517 35 HG1 THR 6 1HG THR 6 -9.985 -5.046 -3.536 36 HG21 THR 6 1HG2 THR 6 -12.281 -4.600 -3.644 37 HG22 THR 6 2HG2 THR 6 -11.642 -3.013 -4.125 38 HG23 THR 6 3HG2 THR 6 -12.815 -3.135 -2.791 39 H THR 7 H THR 7 -10.804 -3.677 0.563 40 HA THR 7 HA THR 7 -8.106 -3.157 1.633 41 HB THR 7 HB THR 7 -9.098 -4.280 3.695 42 HG1 THR 7 1HG THR 7 -11.284 -4.706 3.639 43 HG21 THR 7 1HG2 THR 7 -9.102 -1.799 3.427 44 HG22 THR 7 2HG2 THR 7 -10.526 -2.388 4.311 45 HG23 THR 7 3HG2 THR 7 -10.679 -1.908 2.607 46 H GLU 8 H GLU 8 -8.847 -4.994 -0.612 47 HA GLU 8 HA GLU 8 -8.415 -7.719 0.200 48 HB2 GLU 8 1HB GLU 8 -9.373 -7.025 -1.987 49 HB3 GLU 8 2HB GLU 8 -7.831 -6.280 -2.421 50 HG2 GLU 8 1HG GLU 8 -6.742 -8.494 -2.359 51 HG3 GLU 8 2HG GLU 8 -8.294 -9.241 -1.945 52 H TRP 9 H TRP 9 -6.529 -8.716 0.762 53 HA TRP 9 HA TRP 9 -4.188 -7.346 1.435 54 HB2 TRP 9 1HB TRP 9 -4.701 -9.576 2.260 55 HB3 TRP 9 2HB TRP 9 -4.593 -10.249 0.630 56 HD1 TRP 9 HD TRP 9 -2.283 -11.266 -0.003 57 HE1 TRP 9 1HE TRP 9 0.067 -11.290 0.926 58 HE3 TRP 9 3HE TRP 9 -2.934 -7.714 3.620 59 HZ2 TRP 9 2HZ TRP 9 1.536 -9.901 2.936 60 HZ3 TRP 9 3HZ TRP 9 -0.953 -7.056 4.989 61 HH2 TRP 9 HH TRP 9 1.256 -8.154 4.655 62 H ASP 10 H ASP 10 -3.143 -6.072 0.126 63 HA ASP 10 HA ASP 10 -1.964 -7.192 -2.352 64 HB2 ASP 10 1HB ASP 10 -3.994 -5.849 -2.959 65 HB3 ASP 10 2HB ASP 10 -3.291 -4.472 -2.114 66 HA PRO 11 HA PRO 11 0.645 -5.066 0.770 67 HB2 PRO 11 1HB PRO 11 2.866 -6.717 0.612 68 HB3 PRO 11 2HB PRO 11 1.468 -7.001 1.694 69 HG2 PRO 11 1HG PRO 11 2.008 -8.189 -1.016 70 HG3 PRO 11 2HG PRO 11 1.515 -8.992 0.489 71 HD2 PRO 11 1HD PRO 11 -0.284 -8.393 -1.396 72 HD3 PRO 11 2HD PRO 11 -0.668 -8.150 0.350 73 H VAL 12 H VAL 12 1.871 -3.425 0.395 74 HA VAL 12 HA VAL 12 3.663 -3.369 -1.977 75 HB VAL 12 HB VAL 12 2.856 -1.025 -2.437 76 HG11 VAL 12 1HG1 VAL 12 0.939 -1.679 -3.790 77 HG12 VAL 12 2HG1 VAL 12 2.158 -2.963 -3.840 78 HG13 VAL 12 3HG1 VAL 12 0.712 -3.150 -2.825 79 HG21 VAL 12 3HG2 VAL 12 0.680 -0.299 -1.642 80 HG22 VAL 12 1HG2 VAL 12 0.451 -1.814 -0.742 81 HG23 VAL 12 2HG2 VAL 12 1.711 -0.657 -0.248 82 H CYS 13 H CYS 13 5.184 -1.528 -1.776 83 HA CYS 13 HA CYS 13 5.576 -0.736 1.082 84 HB2 CYS 13 1HB CYS 13 6.973 -2.699 0.367 85 HB3 CYS 13 2HB CYS 13 7.695 -1.661 -0.862 86 H GLY 14 H GLY 14 5.827 1.387 1.315 87 HA2 GLY 14 1HA GLY 14 5.810 3.058 -1.081 88 HA3 GLY 14 2HA GLY 14 5.728 3.602 0.599 89 H LYS 15 H LYS 15 7.177 5.182 -0.855 90 HA LYS 15 HA LYS 15 9.944 4.477 -1.225 91 HB2 LYS 15 1HB LYS 15 8.526 7.131 -0.824 92 HB3 LYS 15 2HB LYS 15 10.262 6.997 -1.136 93 HG2 LYS 15 1HG LYS 15 9.783 5.816 -3.253 94 HG3 LYS 15 2HG LYS 15 8.056 6.020 -2.973 95 HD2 LYS 15 1HD LYS 15 8.343 8.466 -2.989 96 HD3 LYS 15 2HD LYS 15 10.086 8.248 -3.273 97 HE2 LYS 15 1HE LYS 15 9.569 7.011 -5.370 98 HE3 LYS 15 2HE LYS 15 7.839 7.301 -5.101 99 HZ1 LYS 15 3HZ LYS 15 8.785 8.932 -6.610 100 HZ2 LYS 15 1HZ LYS 15 9.896 9.404 -5.485 101 HZ3 LYS 15 2HZ LYS 15 8.291 9.684 -5.227 102 H ASP 16 H ASP 16 8.113 5.357 1.586 103 HA ASP 16 HA ASP 16 10.338 6.117 3.256 104 HB2 ASP 16 1HB ASP 16 7.571 5.045 3.953 105 HB3 ASP 16 2HB ASP 16 8.704 5.765 5.108 106 H GLY 17 H GLY 17 9.583 3.177 1.843 107 HA2 GLY 17 1HA GLY 17 10.568 1.112 2.185 108 HA3 GLY 17 2HA GLY 17 11.349 1.735 3.648 109 H LYS 18 H LYS 18 8.025 2.398 3.736 110 HA LYS 18 HA LYS 18 7.715 0.110 5.600 111 HB2 LYS 18 1HB LYS 18 6.049 2.636 5.438 112 HB3 LYS 18 2HB LYS 18 5.929 1.369 6.656 113 HG2 LYS 18 1HG LYS 18 8.108 3.450 6.299 114 HG3 LYS 18 2HG LYS 18 7.130 3.117 7.726 115 HD2 LYS 18 1HD LYS 18 9.418 1.391 6.641 116 HD3 LYS 18 2HD LYS 18 9.478 2.410 8.071 117 HE2 LYS 18 1HE LYS 18 8.044 0.946 9.313 118 HE3 LYS 18 2HE LYS 18 7.522 0.088 7.851 119 HZ1 LYS 18 3HZ LYS 18 9.156 -1.243 9.032 120 HZ2 LYS 18 1HZ LYS 18 10.262 -0.019 9.006 121 HZ3 LYS 18 2HZ LYS 18 9.812 -0.758 7.604 122 H THR 19 H THR 19 6.107 -1.252 5.628 123 HA THR 19 HA THR 19 4.840 -1.795 3.069 124 HB THR 19 HB THR 19 4.702 -3.245 5.747 125 HG1 THR 19 1HG THR 19 6.455 -4.382 4.998 126 HG21 THR 19 1HG2 THR 19 4.108 -4.154 2.905 127 HG22 THR 19 2HG2 THR 19 2.941 -4.002 4.241 128 HG23 THR 19 3HG2 THR 19 4.219 -5.223 4.325 129 H TYR 20 H TYR 20 2.777 -1.543 2.531 130 HA TYR 20 HA TYR 20 0.807 -0.978 4.710 131 HB2 TYR 20 1HB TYR 20 0.917 -0.014 1.844 132 HB3 TYR 20 2HB TYR 20 -0.519 0.122 2.867 133 HD1 TYR 20 2HD TYR 20 3.051 1.251 2.519 134 HD2 TYR 20 1HD TYR 20 -0.677 1.803 4.594 135 HE1 TYR 20 2HE TYR 20 3.921 3.351 3.539 136 HE2 TYR 20 1HE TYR 20 0.205 3.897 5.609 137 HH TYR 20 HH TYR 20 3.473 5.131 4.945 138 H SER 21 H SER 21 -0.937 -2.348 4.795 139 HA SER 21 HA SER 21 -0.588 -4.925 3.728 140 HB2 SER 21 1HB SER 21 -3.242 -3.765 4.634 141 HB3 SER 21 2HB SER 21 -2.675 -5.443 4.776 142 HG SER 21 HG SER 21 -1.280 -4.828 6.362 143 H ASN 22 H ASN 22 -3.087 -2.520 2.814 144 HA ASN 22 HA ASN 22 -3.185 -3.828 0.144 145 HB2 ASN 22 1HB ASN 22 -5.393 -2.364 -0.019 146 HB3 ASN 22 2HB ASN 22 -5.411 -3.971 0.678 147 HD21 ASN 22 2HD2 ASN 22 -6.475 -0.963 1.097 148 HD22 ASN 22 1HD2 ASN 22 -6.747 -1.046 2.812 149 H LEU 23 H LEU 23 -3.179 -2.482 -1.687 150 HA LEU 23 HA LEU 23 -1.467 -0.231 -1.641 151 HB2 LEU 23 1HB LEU 23 -1.964 -1.576 -3.633 152 HB3 LEU 23 2HB LEU 23 -3.638 -1.037 -3.600 153 HG LEU 23 HG LEU 23 -2.913 1.266 -4.137 154 HD11 LEU 23 1HD1 LEU 23 -0.631 1.702 -4.922 155 HD12 LEU 23 2HD1 LEU 23 -0.144 0.052 -4.488 156 HD13 LEU 23 3HD1 LEU 23 -0.612 1.207 -3.221 157 HD21 LEU 23 3HD2 LEU 23 -1.920 -0.898 -6.032 158 HD22 LEU 23 1HD2 LEU 23 -2.314 0.781 -6.480 159 HD23 LEU 23 2HD2 LEU 23 -3.591 -0.303 -5.894 160 H CYS 24 H CYS 24 -4.937 -0.480 -1.065 161 HA CYS 24 HA CYS 24 -5.557 2.248 -1.505 162 HB2 CYS 24 1HB CYS 24 -7.024 0.071 -0.898 163 HB3 CYS 24 2HB CYS 24 -6.978 0.837 0.697 164 H TRP 25 H TRP 25 -4.173 0.656 1.434 165 HA TRP 25 HA TRP 25 -4.472 3.095 2.990 166 HB2 TRP 25 1HB TRP 25 -2.595 0.746 3.402 167 HB3 TRP 25 2HB TRP 25 -2.868 2.061 4.547 168 HD1 TRP 25 HD TRP 25 -3.668 -1.303 4.461 169 HE1 TRP 25 1HE TRP 25 -5.875 -1.960 5.518 170 HE3 TRP 25 3HE TRP 25 -5.829 3.335 4.491 171 HZ2 TRP 25 2HZ TRP 25 -8.301 -0.656 6.263 172 HZ3 TRP 25 3HZ TRP 25 -8.143 3.567 5.399 173 HH2 TRP 25 HH TRP 25 -9.361 1.576 6.279 174 H LEU 26 H LEU 26 -1.972 1.701 0.879 175 HA LEU 26 HA LEU 26 0.098 3.573 1.538 176 HB2 LEU 26 1HB LEU 26 0.417 1.489 0.258 177 HB3 LEU 26 2HB LEU 26 -0.524 2.124 -1.060 178 HG LEU 26 HG LEU 26 1.961 1.961 -1.372 179 HD11 LEU 26 1HD1 LEU 26 2.119 3.914 -2.748 180 HD12 LEU 26 2HD1 LEU 26 0.839 4.736 -1.843 181 HD13 LEU 26 3HD1 LEU 26 0.453 3.310 -2.838 182 HD21 LEU 26 3HD2 LEU 26 2.698 2.831 0.751 183 HD22 LEU 26 1HD2 LEU 26 1.992 4.418 0.366 184 HD23 LEU 26 2HD2 LEU 26 3.344 3.788 -0.595 185 H ASN 27 H ASN 27 -2.528 3.601 -0.879 186 HA ASN 27 HA ASN 27 -1.856 6.111 -2.057 187 HB2 ASN 27 1HB ASN 27 -3.399 4.468 -3.078 188 HB3 ASN 27 2HB ASN 27 -4.552 4.725 -1.761 189 HD21 ASN 27 2HD2 ASN 27 -2.625 6.978 -3.768 190 HD22 ASN 27 1HD2 ASN 27 -4.004 7.903 -4.301 191 H GLU 28 H GLU 28 -4.005 5.299 0.691 192 HA GLU 28 HA GLU 28 -4.956 8.001 1.020 193 HB2 GLU 28 1HB GLU 28 -4.904 5.559 2.806 194 HB3 GLU 28 2HB GLU 28 -5.592 7.102 3.335 195 HG2 GLU 28 1HG GLU 28 -7.284 7.049 1.661 196 HG3 GLU 28 2HG GLU 28 -6.489 5.734 0.789 197 H ALA 29 H ALA 29 -2.130 6.249 2.255 198 HA ALA 29 HA ALA 29 -1.463 8.285 4.216 199 HB1 ALA 29 3HB ALA 29 -0.709 5.980 4.492 200 HB2 ALA 29 1HB ALA 29 0.174 6.049 2.950 201 HB3 ALA 29 2HB ALA 29 0.700 7.053 4.325 202 H GLY 30 H GLY 30 -1.088 7.976 0.781 203 HA2 GLY 30 1HA GLY 30 -0.425 9.645 -0.674 204 HA3 GLY 30 2HA GLY 30 0.108 10.622 0.695 205 H VAL 31 H VAL 31 1.619 7.680 1.072 206 HA VAL 31 HA VAL 31 4.164 8.746 0.327 207 HB VAL 31 HB VAL 31 3.766 5.776 0.578 208 HG11 VAL 31 1HG1 VAL 31 5.842 7.696 1.682 209 HG12 VAL 31 2HG1 VAL 31 5.883 5.926 1.817 210 HG13 VAL 31 3HG1 VAL 31 6.008 6.692 0.221 211 HG21 VAL 31 3HG2 VAL 31 3.887 6.026 3.096 212 HG22 VAL 31 1HG2 VAL 31 3.413 7.722 2.868 213 HG23 VAL 31 2HG2 VAL 31 2.331 6.399 2.344 214 H GLY 32 H GLY 32 5.293 8.454 -1.479 215 HA2 GLY 32 1HA GLY 32 3.990 7.557 -3.883 216 HA3 GLY 32 2HA GLY 32 5.732 7.882 -3.708 217 H LEU 33 H LEU 33 4.122 5.578 -4.936 218 HA LEU 33 HA LEU 33 4.694 3.250 -3.305 219 HB2 LEU 33 1HB LEU 33 2.950 3.343 -5.092 220 HB3 LEU 33 2HB LEU 33 4.217 3.557 -6.295 221 HG LEU 33 HG LEU 33 5.086 1.286 -5.757 222 HD11 LEU 33 1HD1 LEU 33 2.605 1.140 -4.005 223 HD12 LEU 33 2HD1 LEU 33 4.297 1.039 -3.462 224 HD13 LEU 33 3HD1 LEU 33 3.618 -0.245 -4.473 225 HD21 LEU 33 3HD2 LEU 33 2.139 1.411 -6.513 226 HD22 LEU 33 1HD2 LEU 33 3.256 0.070 -6.864 227 HD23 LEU 33 2HD2 LEU 33 3.513 1.657 -7.617 228 H ASP 34 H ASP 34 6.516 1.896 -3.402 229 HA ASP 34 HA ASP 34 8.634 2.729 -5.343 230 HB2 ASP 34 1HB ASP 34 8.977 3.317 -2.832 231 HB3 ASP 34 2HB ASP 34 9.356 1.603 -2.644 232 H HIS 35 H HIS 35 7.704 0.042 -3.102 233 HA HIS 35 HA HIS 35 8.478 -1.816 -5.329 234 HB2 HIS 35 1HB HIS 35 8.225 -2.637 -2.439 235 HB3 HIS 35 2HB HIS 35 8.987 -3.513 -3.756 236 HD1 HIS 35 1HD HIS 35 10.243 -2.439 -0.875 237 HD2 HIS 35 2HD HIS 35 11.010 -1.008 -4.722 238 HE1 HIS 35 1HE HIS 35 12.489 -1.261 -0.771 239 H GLU 36 H GLU 36 7.090 -3.569 -5.762 240 HA GLU 36 HA GLU 36 4.388 -3.442 -4.470 241 HB2 GLU 36 1HB GLU 36 5.388 -4.933 -6.939 242 HB3 GLU 36 2HB GLU 36 3.786 -5.140 -6.213 243 HG2 GLU 36 1HG GLU 36 3.314 -2.729 -6.635 244 HG3 GLU 36 2HG GLU 36 4.881 -2.585 -7.444 245 H GLY 37 H GLY 37 3.850 -5.392 -3.272 246 HA2 GLY 37 1HA GLY 37 4.462 -7.439 -2.226 247 HA3 GLY 37 2HA GLY 37 6.142 -7.234 -2.782 248 H GLU 38 H GLU 38 5.701 -7.788 -0.126 249 HA GLU 38 HA GLU 38 5.518 -5.231 1.325 250 HB2 GLU 38 1HB GLU 38 5.852 -6.983 3.298 251 HB3 GLU 38 2HB GLU 38 4.293 -6.695 2.530 252 HG2 GLU 38 1HG GLU 38 4.498 -8.702 1.190 253 HG3 GLU 38 2HG GLU 38 6.138 -8.975 1.784 254 H CYS 39 H CYS 39 6.969 -4.553 2.900 255 HA CYS 39 HA CYS 39 9.810 -5.460 2.567 256 HB2 CYS 39 1HB CYS 39 8.583 -2.831 3.521 257 HB3 CYS 39 2HB CYS 39 10.290 -3.231 3.692 258 H LEU 40 H LEU 40 10.910 -4.867 4.861 259 HA LEU 40 HA LEU 40 9.108 -5.728 7.077 260 HB2 LEU 40 1HB LEU 40 10.788 -7.471 6.260 261 HB3 LEU 40 2HB LEU 40 12.067 -6.370 6.729 262 HG LEU 40 HG LEU 40 11.710 -8.267 8.268 263 HD11 LEU 40 1HD1 LEU 40 11.885 -7.040 10.333 264 HD12 LEU 40 2HD1 LEU 40 11.130 -5.605 9.599 265 HD13 LEU 40 3HD1 LEU 40 12.731 -6.147 9.050 266 HD21 LEU 40 3HD2 LEU 40 9.789 -8.375 9.730 267 HD22 LEU 40 1HD2 LEU 40 9.231 -8.378 8.045 268 HD23 LEU 40 2HD2 LEU 40 9.105 -6.895 9.020 Start of MODEL 11 1 H1 GLU 1 1H GLU 1 -16.230 13.083 2.423 2 H2 GLU 1 2H GLU 1 -16.430 11.999 3.653 3 H3 GLU 1 3H GLU 1 -14.994 12.783 3.477 4 HA GLU 1 HA GLU 1 -16.124 10.810 1.591 5 HB2 GLU 1 1HB GLU 1 -13.544 12.419 1.574 6 HB3 GLU 1 2HB GLU 1 -13.809 10.994 0.563 7 HG2 GLU 1 1HG GLU 1 -15.696 12.108 -0.551 8 HG3 GLU 1 2HG GLU 1 -15.457 13.543 0.462 9 H ALA 2 H ALA 2 -14.741 8.833 1.459 10 HA ALA 2 HA ALA 2 -12.921 8.332 3.700 11 HB1 ALA 2 3HB ALA 2 -15.148 7.800 4.722 12 HB2 ALA 2 1HB ALA 2 -15.522 6.741 3.337 13 HB3 ALA 2 2HB ALA 2 -14.199 6.321 4.448 14 H ALA 3 H ALA 3 -11.967 6.072 3.249 15 HA ALA 3 HA ALA 3 -11.372 5.844 0.443 16 HB1 ALA 3 3HB ALA 3 -9.767 5.198 2.227 17 HB2 ALA 3 1HB ALA 3 -10.862 3.879 2.723 18 HB3 ALA 3 2HB ALA 3 -10.093 3.847 1.119 19 H VAL 4 H VAL 4 -12.067 4.345 -1.034 20 HA VAL 4 HA VAL 4 -14.585 2.906 -0.361 21 HB VAL 4 HB VAL 4 -15.059 2.989 -2.803 22 HG11 VAL 4 1HG1 VAL 4 -14.421 5.734 -1.621 23 HG12 VAL 4 2HG1 VAL 4 -15.575 5.383 -2.929 24 HG13 VAL 4 3HG1 VAL 4 -15.885 4.780 -1.288 25 HG21 VAL 4 3HG2 VAL 4 -13.689 4.355 -4.311 26 HG22 VAL 4 1HG2 VAL 4 -12.556 4.742 -3.000 27 HG23 VAL 4 2HG2 VAL 4 -12.688 3.073 -3.610 28 H CYS 5 H CYS 5 -11.407 2.289 -0.535 29 HA CYS 5 HA CYS 5 -11.401 0.081 -2.427 30 HB2 CYS 5 1HB CYS 5 -9.354 1.023 -0.381 31 HB3 CYS 5 2HB CYS 5 -9.052 -0.146 -1.679 32 H THR 6 H THR 6 -11.285 -2.080 -2.033 33 HA THR 6 HA THR 6 -12.516 -3.019 0.408 34 HB THR 6 HB THR 6 -12.266 -5.247 -0.728 35 HG1 THR 6 1HG THR 6 -11.457 -5.075 -2.947 36 HG21 THR 6 1HG2 THR 6 -14.201 -3.725 -1.243 37 HG22 THR 6 2HG2 THR 6 -13.762 -4.806 -2.581 38 HG23 THR 6 3HG2 THR 6 -13.279 -3.098 -2.629 39 H THR 7 H THR 7 -11.620 -5.066 1.436 40 HA THR 7 HA THR 7 -8.989 -4.494 2.518 41 HB THR 7 HB THR 7 -9.517 -6.600 3.873 42 HG1 THR 7 1HG THR 7 -11.466 -7.554 3.524 43 HG21 THR 7 1HG2 THR 7 -11.713 -4.483 3.827 44 HG22 THR 7 2HG2 THR 7 -10.145 -4.306 4.652 45 HG23 THR 7 3HG2 THR 7 -11.292 -5.555 5.179 46 H GLU 8 H GLU 8 -9.160 -5.327 -0.351 47 HA GLU 8 HA GLU 8 -8.252 -7.998 -0.721 48 HB2 GLU 8 1HB GLU 8 -9.008 -6.449 -2.533 49 HB3 GLU 8 2HB GLU 8 -7.552 -5.481 -2.284 50 HG2 GLU 8 1HG GLU 8 -6.175 -7.491 -2.907 51 HG3 GLU 8 2HG GLU 8 -7.679 -8.340 -3.298 52 H TRP 9 H TRP 9 -6.336 -8.986 -0.298 53 HA TRP 9 HA TRP 9 -4.162 -7.464 0.915 54 HB2 TRP 9 1HB TRP 9 -4.722 -9.759 1.643 55 HB3 TRP 9 2HB TRP 9 -4.345 -10.372 0.031 56 HD1 TRP 9 HD TRP 9 -1.995 -11.417 -0.095 57 HE1 TRP 9 1HE TRP 9 0.240 -11.197 1.068 58 HE3 TRP 9 3HE TRP 9 -3.192 -7.504 2.977 59 HZ2 TRP 9 2HZ TRP 9 1.410 -9.505 3.034 60 HZ3 TRP 9 3HZ TRP 9 -1.407 -6.579 4.457 61 HH2 TRP 9 HH TRP 9 0.869 -7.589 4.495 62 H ASP 10 H ASP 10 -3.151 -6.100 -0.447 63 HA ASP 10 HA ASP 10 -1.787 -7.335 -2.818 64 HB2 ASP 10 1HB ASP 10 -3.748 -6.108 -3.688 65 HB3 ASP 10 2HB ASP 10 -3.307 -4.682 -2.740 66 HA PRO 11 HA PRO 11 0.534 -4.916 0.345 67 HB2 PRO 11 1HB PRO 11 2.756 -6.523 0.613 68 HB3 PRO 11 2HB PRO 11 1.227 -6.767 1.510 69 HG2 PRO 11 1HG PRO 11 2.154 -8.124 -1.004 70 HG3 PRO 11 2HG PRO 11 1.484 -8.835 0.474 71 HD2 PRO 11 1HD PRO 11 -0.059 -8.414 -1.672 72 HD3 PRO 11 2HD PRO 11 -0.683 -8.106 -0.008 73 H VAL 12 H VAL 12 1.906 -3.353 0.064 74 HA VAL 12 HA VAL 12 3.941 -3.491 -2.096 75 HB VAL 12 HB VAL 12 3.338 -1.160 -2.765 76 HG11 VAL 12 1HG1 VAL 12 2.572 -3.124 -4.101 77 HG12 VAL 12 2HG1 VAL 12 1.042 -3.111 -3.195 78 HG13 VAL 12 3HG1 VAL 12 1.477 -1.735 -4.228 79 HG21 VAL 12 3HG2 VAL 12 0.758 -1.623 -1.216 80 HG22 VAL 12 1HG2 VAL 12 2.075 -0.537 -0.710 81 HG23 VAL 12 2HG2 VAL 12 1.177 -0.202 -2.197 82 H CYS 13 H CYS 13 5.564 -1.735 -1.754 83 HA CYS 13 HA CYS 13 5.650 -0.908 1.128 84 HB2 CYS 13 1HB CYS 13 7.246 -2.750 0.464 85 HB3 CYS 13 2HB CYS 13 7.967 -1.609 -0.671 86 H GLY 14 H GLY 14 5.784 1.222 1.431 87 HA2 GLY 14 1HA GLY 14 6.058 2.931 -0.962 88 HA3 GLY 14 2HA GLY 14 5.606 3.446 0.670 89 H LYS 15 H LYS 15 7.304 5.008 -0.657 90 HA LYS 15 HA LYS 15 10.093 4.451 -0.224 91 HB2 LYS 15 1HB LYS 15 8.477 6.969 -0.667 92 HB3 LYS 15 2HB LYS 15 10.224 7.025 -0.369 93 HG2 LYS 15 1HG LYS 15 10.655 5.624 -2.264 94 HG3 LYS 15 2HG LYS 15 8.939 5.376 -2.563 95 HD2 LYS 15 1HD LYS 15 8.639 7.565 -3.336 96 HD3 LYS 15 2HD LYS 15 10.149 8.136 -2.599 97 HE2 LYS 15 1HE LYS 15 10.212 7.811 -5.131 98 HE3 LYS 15 2HE LYS 15 11.502 7.028 -4.204 99 HZ1 LYS 15 3HZ LYS 15 10.511 4.931 -4.491 100 HZ2 LYS 15 1HZ LYS 15 10.465 5.635 -5.979 101 HZ3 LYS 15 2HZ LYS 15 9.089 5.545 -5.072 102 H ASP 16 H ASP 16 7.634 5.104 1.997 103 HA ASP 16 HA ASP 16 9.231 6.366 4.074 104 HB2 ASP 16 1HB ASP 16 6.650 6.359 3.698 105 HB3 ASP 16 2HB ASP 16 6.682 4.754 4.434 106 H GLY 17 H GLY 17 9.345 3.328 2.660 107 HA2 GLY 17 1HA GLY 17 10.583 1.473 3.292 108 HA3 GLY 17 2HA GLY 17 10.903 2.249 4.852 109 H LYS 18 H LYS 18 7.588 2.050 3.926 110 HA LYS 18 HA LYS 18 7.236 -0.169 5.900 111 HB2 LYS 18 1HB LYS 18 5.654 2.405 5.615 112 HB3 LYS 18 2HB LYS 18 5.232 1.084 6.717 113 HG2 LYS 18 1HG LYS 18 7.163 1.458 8.072 114 HG3 LYS 18 2HG LYS 18 7.940 2.433 6.822 115 HD2 LYS 18 1HD LYS 18 6.041 4.079 7.084 116 HD3 LYS 18 2HD LYS 18 5.629 3.224 8.582 117 HE2 LYS 18 1HE LYS 18 7.779 3.729 9.547 118 HE3 LYS 18 2HE LYS 18 8.443 4.212 7.973 119 HZ1 LYS 18 3HZ LYS 18 6.360 5.698 9.451 120 HZ2 LYS 18 1HZ LYS 18 6.961 6.108 7.967 121 HZ3 LYS 18 2HZ LYS 18 7.944 6.140 9.290 122 H THR 19 H THR 19 5.586 -1.556 5.666 123 HA THR 19 HA THR 19 4.586 -1.955 2.963 124 HB THR 19 HB THR 19 4.032 -3.455 5.573 125 HG1 THR 19 1HG THR 19 6.045 -4.037 5.150 126 HG21 THR 19 1HG2 THR 19 2.251 -3.934 3.967 127 HG22 THR 19 2HG2 THR 19 3.351 -5.318 4.064 128 HG23 THR 19 3HG2 THR 19 3.449 -4.208 2.676 129 H TYR 20 H TYR 20 2.619 -1.551 2.174 130 HA TYR 20 HA TYR 20 0.470 -0.701 4.090 131 HB2 TYR 20 1HB TYR 20 1.050 0.152 1.238 132 HB3 TYR 20 2HB TYR 20 -0.514 0.417 2.027 133 HD1 TYR 20 2HD TYR 20 3.133 1.273 2.205 134 HD2 TYR 20 1HD TYR 20 -0.819 2.149 3.662 135 HE1 TYR 20 2HE TYR 20 4.001 3.325 3.335 136 HE2 TYR 20 1HE TYR 20 0.059 4.196 4.789 137 HH TYR 20 HH TYR 20 3.494 5.117 4.714 138 H SER 21 H SER 21 -1.417 -1.867 3.946 139 HA SER 21 HA SER 21 -1.123 -4.538 3.114 140 HB2 SER 21 1HB SER 21 -3.671 -4.591 3.512 141 HB3 SER 21 2HB SER 21 -2.619 -4.125 4.868 142 HG SER 21 HG SER 21 -4.277 -2.639 4.736 143 H ASN 22 H ASN 22 -3.255 -2.044 1.626 144 HA ASN 22 HA ASN 22 -2.864 -3.521 -0.908 145 HB2 ASN 22 1HB ASN 22 -4.926 -2.556 -1.811 146 HB3 ASN 22 2HB ASN 22 -5.200 -3.632 -0.445 147 HD21 ASN 22 2HD2 ASN 22 -7.121 -2.827 0.234 148 HD22 ASN 22 1HD2 ASN 22 -7.282 -1.207 0.865 149 H LEU 23 H LEU 23 -2.778 -2.121 -2.872 150 HA LEU 23 HA LEU 23 -0.884 0.002 -2.576 151 HB2 LEU 23 1HB LEU 23 -1.154 -1.359 -4.609 152 HB3 LEU 23 2HB LEU 23 -2.770 -0.708 -4.842 153 HG LEU 23 HG LEU 23 -1.817 1.530 -5.280 154 HD11 LEU 23 1HD1 LEU 23 0.888 0.138 -5.184 155 HD12 LEU 23 2HD1 LEU 23 0.305 1.346 -4.017 156 HD13 LEU 23 3HD1 LEU 23 0.581 1.808 -5.705 157 HD21 LEU 23 3HD2 LEU 23 -0.907 0.970 -7.496 158 HD22 LEU 23 1HD2 LEU 23 -2.321 -0.029 -7.103 159 HD23 LEU 23 2HD2 LEU 23 -0.686 -0.720 -6.982 160 H CYS 24 H CYS 24 -4.377 -0.039 -2.385 161 HA CYS 24 HA CYS 24 -4.836 2.710 -3.035 162 HB2 CYS 24 1HB CYS 24 -6.598 0.982 -2.925 163 HB3 CYS 24 2HB CYS 24 -6.395 0.886 -1.179 164 H TRP 25 H TRP 25 -4.226 1.062 0.132 165 HA TRP 25 HA TRP 25 -4.407 3.499 1.632 166 HB2 TRP 25 1HB TRP 25 -2.950 0.904 2.237 167 HB3 TRP 25 2HB TRP 25 -3.124 2.247 3.376 168 HD1 TRP 25 HD TRP 25 -4.691 -0.920 2.774 169 HE1 TRP 25 1HE TRP 25 -7.082 -1.081 3.619 170 HE3 TRP 25 3HE TRP 25 -5.550 4.085 3.397 171 HZ2 TRP 25 2HZ TRP 25 -9.136 0.724 4.425 172 HZ3 TRP 25 3HZ TRP 25 -7.793 4.818 4.227 173 HH2 TRP 25 HH TRP 25 -9.561 3.135 4.746 174 H LEU 26 H LEU 26 -1.747 2.012 -0.178 175 HA LEU 26 HA LEU 26 0.333 3.708 0.862 176 HB2 LEU 26 1HB LEU 26 0.725 1.683 -0.471 177 HB3 LEU 26 2HB LEU 26 -0.036 2.408 -1.855 178 HG LEU 26 HG LEU 26 2.474 2.151 -1.869 179 HD11 LEU 26 1HD1 LEU 26 1.177 3.528 -3.489 180 HD12 LEU 26 2HD1 LEU 26 2.816 4.133 -3.186 181 HD13 LEU 26 3HD1 LEU 26 1.431 4.941 -2.439 182 HD21 LEU 26 3HD2 LEU 26 3.788 3.954 -0.911 183 HD22 LEU 26 1HD2 LEU 26 2.966 3.010 0.347 184 HD23 LEU 26 2HD2 LEU 26 2.346 4.611 -0.118 185 H ASN 27 H ASN 27 -1.954 4.032 -1.874 186 HA ASN 27 HA ASN 27 -1.034 6.611 -2.730 187 HB2 ASN 27 1HB ASN 27 -2.356 5.586 -4.327 188 HB3 ASN 27 2HB ASN 27 -3.481 4.926 -3.138 189 HD21 ASN 27 2HD2 ASN 27 -2.624 7.742 -5.028 190 HD22 ASN 27 1HD2 ASN 27 -4.127 8.595 -4.772 191 H GLU 28 H GLU 28 -3.584 5.626 -0.415 192 HA GLU 28 HA GLU 28 -4.604 8.272 -0.009 193 HB2 GLU 28 1HB GLU 28 -4.621 5.816 1.779 194 HB3 GLU 28 2HB GLU 28 -5.535 7.289 2.116 195 HG2 GLU 28 1HG GLU 28 -5.913 5.758 -0.474 196 HG3 GLU 28 2HG GLU 28 -6.776 5.319 1.003 197 H ALA 29 H ALA 29 -1.878 6.520 1.419 198 HA ALA 29 HA ALA 29 -1.460 8.496 3.521 199 HB1 ALA 29 3HB ALA 29 -0.758 6.197 3.852 200 HB2 ALA 29 1HB ALA 29 0.284 6.263 2.413 201 HB3 ALA 29 2HB ALA 29 0.677 7.249 3.844 202 H GLY 30 H GLY 30 -0.761 8.343 0.144 203 HA2 GLY 30 1HA GLY 30 0.092 10.041 -1.162 204 HA3 GLY 30 2HA GLY 30 0.449 10.968 0.297 205 H VAL 31 H VAL 31 1.805 7.784 0.216 206 HA VAL 31 HA VAL 31 4.476 8.976 -0.049 207 HB VAL 31 HB VAL 31 4.106 6.020 0.239 208 HG11 VAL 31 1HG1 VAL 31 6.020 6.223 1.688 209 HG12 VAL 31 2HG1 VAL 31 6.330 7.110 0.192 210 HG13 VAL 31 3HG1 VAL 31 5.902 7.996 1.677 211 HG21 VAL 31 3HG2 VAL 31 3.830 6.282 2.743 212 HG22 VAL 31 1HG2 VAL 31 3.377 7.976 2.446 213 HG23 VAL 31 2HG2 VAL 31 2.396 6.645 1.778 214 H GLY 32 H GLY 32 5.902 8.334 -1.655 215 HA2 GLY 32 1HA GLY 32 4.701 7.449 -4.155 216 HA3 GLY 32 2HA GLY 32 6.434 7.743 -3.861 217 H LEU 33 H LEU 33 4.913 5.417 -5.098 218 HA LEU 33 HA LEU 33 5.263 3.147 -3.329 219 HB2 LEU 33 1HB LEU 33 3.769 3.158 -5.322 220 HB3 LEU 33 2HB LEU 33 5.172 3.383 -6.361 221 HG LEU 33 HG LEU 33 6.007 1.140 -5.697 222 HD11 LEU 33 1HD1 LEU 33 4.421 -0.401 -4.583 223 HD12 LEU 33 2HD1 LEU 33 3.340 0.973 -4.254 224 HD13 LEU 33 3HD1 LEU 33 4.957 0.903 -3.516 225 HD21 LEU 33 3HD2 LEU 33 4.343 -0.123 -6.996 226 HD22 LEU 33 1HD2 LEU 33 4.667 1.456 -7.737 227 HD23 LEU 33 2HD2 LEU 33 3.171 1.203 -6.806 228 H ASP 34 H ASP 34 7.096 1.807 -3.133 229 HA ASP 34 HA ASP 34 9.448 2.635 -4.795 230 HB2 ASP 34 1HB ASP 34 9.400 3.136 -2.199 231 HB3 ASP 34 2HB ASP 34 9.820 1.429 -2.067 232 H HIS 35 H HIS 35 8.268 -0.056 -2.703 233 HA HIS 35 HA HIS 35 9.292 -1.898 -4.813 234 HB2 HIS 35 1HB HIS 35 8.835 -2.775 -1.993 235 HB3 HIS 35 2HB HIS 35 9.796 -3.540 -3.250 236 HD1 HIS 35 1HD HIS 35 12.011 -1.957 -4.020 237 HD2 HIS 35 2HD HIS 35 10.295 -1.244 -0.292 238 HE1 HIS 35 1HE HIS 35 13.713 -0.629 -2.676 239 H GLU 36 H GLU 36 8.034 -3.751 -5.357 240 HA GLU 36 HA GLU 36 5.146 -3.548 -4.597 241 HB2 GLU 36 1HB GLU 36 6.611 -5.240 -6.669 242 HB3 GLU 36 2HB GLU 36 4.888 -5.384 -6.290 243 HG2 GLU 36 1HG GLU 36 4.564 -3.016 -6.988 244 HG3 GLU 36 2HG GLU 36 6.268 -2.946 -7.465 245 H GLY 37 H GLY 37 4.280 -5.331 -3.382 246 HA2 GLY 37 1HA GLY 37 4.466 -7.348 -2.176 247 HA3 GLY 37 2HA GLY 37 6.218 -7.377 -2.464 248 H GLU 38 H GLU 38 5.354 -7.855 0.046 249 HA GLU 38 HA GLU 38 5.240 -5.388 1.616 250 HB2 GLU 38 1HB GLU 38 5.536 -7.196 3.515 251 HB3 GLU 38 2HB GLU 38 3.998 -6.993 2.676 252 HG2 GLU 38 1HG GLU 38 4.494 -8.926 1.236 253 HG3 GLU 38 2HG GLU 38 6.049 -9.135 2.049 254 H CYS 39 H CYS 39 6.798 -4.947 3.351 255 HA CYS 39 HA CYS 39 9.556 -5.928 2.828 256 HB2 CYS 39 1HB CYS 39 10.377 -3.605 2.785 257 HB3 CYS 39 2HB CYS 39 9.250 -3.904 1.452 258 H LEU 40 H LEU 40 11.062 -5.074 4.530 259 HA LEU 40 HA LEU 40 9.940 -4.163 7.062 260 HB2 LEU 40 1HB LEU 40 9.597 -6.656 7.168 261 HB3 LEU 40 2HB LEU 40 11.294 -6.883 6.757 262 HG LEU 40 HG LEU 40 11.963 -5.848 8.896 263 HD11 LEU 40 1HD1 LEU 40 10.214 -5.504 10.653 264 HD12 LEU 40 2HD1 LEU 40 8.964 -5.710 9.401 265 HD13 LEU 40 3HD1 LEU 40 10.105 -4.347 9.315 266 HD21 LEU 40 3HD2 LEU 40 11.227 -7.705 10.327 267 HD22 LEU 40 1HD2 LEU 40 11.652 -8.278 8.702 268 HD23 LEU 40 2HD2 LEU 40 9.940 -8.104 9.164 Start of MODEL 12 1 H1 GLU 1 1H GLU 1 -20.405 8.185 -3.295 2 H2 GLU 1 2H GLU 1 -19.099 8.133 -2.291 3 H3 GLU 1 3H GLU 1 -19.033 9.023 -3.682 4 HA GLU 1 HA GLU 1 -19.265 6.977 -5.005 5 HB2 GLU 1 1HB GLU 1 -16.956 7.221 -3.034 6 HB3 GLU 1 2HB GLU 1 -17.002 5.985 -4.288 7 HG2 GLU 1 1HG GLU 1 -15.689 7.609 -5.281 8 HG3 GLU 1 2HG GLU 1 -17.281 7.981 -5.955 9 H ALA 2 H ALA 2 -19.619 4.699 -5.019 10 HA ALA 2 HA ALA 2 -20.866 3.676 -2.615 11 HB1 ALA 2 3HB ALA 2 -21.621 3.004 -4.877 12 HB2 ALA 2 1HB ALA 2 -20.037 2.250 -5.192 13 HB3 ALA 2 2HB ALA 2 -21.105 1.589 -3.933 14 H ALA 3 H ALA 3 -17.748 3.199 -4.253 15 HA ALA 3 HA ALA 3 -16.467 2.374 -1.770 16 HB1 ALA 3 3HB ALA 3 -16.621 0.460 -4.168 17 HB2 ALA 3 1HB ALA 3 -15.595 0.235 -2.731 18 HB3 ALA 3 2HB ALA 3 -17.366 0.177 -2.575 19 H VAL 4 H VAL 4 -14.077 2.283 -2.267 20 HA VAL 4 HA VAL 4 -13.329 3.456 -4.869 21 HB VAL 4 HB VAL 4 -11.656 4.991 -3.690 22 HG11 VAL 4 1HG1 VAL 4 -13.724 5.820 -4.781 23 HG12 VAL 4 2HG1 VAL 4 -14.598 5.629 -3.241 24 HG13 VAL 4 3HG1 VAL 4 -13.260 6.797 -3.368 25 HG21 VAL 4 3HG2 VAL 4 -13.481 4.495 -1.274 26 HG22 VAL 4 1HG2 VAL 4 -11.777 3.991 -1.412 27 HG23 VAL 4 2HG2 VAL 4 -12.190 5.710 -1.381 28 H CYS 5 H CYS 5 -12.399 1.772 -1.988 29 HA CYS 5 HA CYS 5 -9.910 0.849 -3.333 30 HB2 CYS 5 1HB CYS 5 -10.612 1.081 -0.391 31 HB3 CYS 5 2HB CYS 5 -9.149 0.315 -1.020 32 H THR 6 H THR 6 -9.212 -1.318 -2.982 33 HA THR 6 HA THR 6 -11.402 -3.285 -2.740 34 HB THR 6 HB THR 6 -9.463 -4.860 -3.282 35 HG1 THR 6 1HG THR 6 -7.575 -3.780 -4.075 36 HG21 THR 6 1HG2 THR 6 -10.962 -3.964 -5.059 37 HG22 THR 6 2HG2 THR 6 -9.303 -4.229 -5.632 38 HG23 THR 6 3HG2 THR 6 -9.856 -2.582 -5.257 39 H THR 7 H THR 7 -11.188 -5.059 -1.185 40 HA THR 7 HA THR 7 -9.787 -4.194 1.283 41 HB THR 7 HB THR 7 -11.322 -5.855 2.410 42 HG1 THR 7 1HG THR 7 -12.927 -6.781 1.134 43 HG21 THR 7 1HG2 THR 7 -12.820 -3.863 0.652 44 HG22 THR 7 2HG2 THR 7 -11.989 -3.444 2.170 45 HG23 THR 7 3HG2 THR 7 -13.371 -4.560 2.191 46 H GLU 8 H GLU 8 -9.081 -5.758 -1.195 47 HA GLU 8 HA GLU 8 -8.258 -8.366 -0.259 48 HB2 GLU 8 1HB GLU 8 -7.980 -6.826 -2.814 49 HB3 GLU 8 2HB GLU 8 -6.968 -8.252 -2.535 50 HG2 GLU 8 1HG GLU 8 -8.905 -8.982 -3.698 51 HG3 GLU 8 2HG GLU 8 -9.025 -9.573 -2.046 52 H TRP 9 H TRP 9 -6.412 -9.101 0.403 53 HA TRP 9 HA TRP 9 -4.370 -7.387 1.467 54 HB2 TRP 9 1HB TRP 9 -4.657 -9.609 2.367 55 HB3 TRP 9 2HB TRP 9 -4.483 -10.347 0.775 56 HD1 TRP 9 HD TRP 9 -2.135 -11.303 0.254 57 HE1 TRP 9 1HE TRP 9 0.202 -11.166 1.206 58 HE3 TRP 9 3HE TRP 9 -2.984 -7.555 3.632 59 HZ2 TRP 9 2HZ TRP 9 1.583 -9.592 3.136 60 HZ3 TRP 9 3HZ TRP 9 -1.054 -6.734 4.986 61 HH2 TRP 9 HH TRP 9 1.204 -7.753 4.746 62 H ASP 10 H ASP 10 -3.175 -6.102 0.242 63 HA ASP 10 HA ASP 10 -1.972 -7.180 -2.269 64 HB2 ASP 10 1HB ASP 10 -4.028 -5.865 -2.831 65 HB3 ASP 10 2HB ASP 10 -3.378 -4.495 -1.939 66 HA PRO 11 HA PRO 11 0.645 -4.977 0.818 67 HB2 PRO 11 1HB PRO 11 2.879 -6.606 0.690 68 HB3 PRO 11 2HB PRO 11 1.484 -6.891 1.775 69 HG2 PRO 11 1HG PRO 11 2.043 -8.119 -0.913 70 HG3 PRO 11 2HG PRO 11 1.551 -8.902 0.604 71 HD2 PRO 11 1HD PRO 11 -0.236 -8.345 -1.311 72 HD3 PRO 11 2HD PRO 11 -0.643 -8.111 0.430 73 H VAL 12 H VAL 12 1.840 -3.335 0.383 74 HA VAL 12 HA VAL 12 3.627 -3.334 -1.993 75 HB VAL 12 HB VAL 12 2.807 -0.998 -2.502 76 HG11 VAL 12 1HG1 VAL 12 0.880 -1.689 -3.835 77 HG12 VAL 12 2HG1 VAL 12 2.124 -2.953 -3.878 78 HG13 VAL 12 3HG1 VAL 12 0.687 -3.153 -2.849 79 HG21 VAL 12 3HG2 VAL 12 0.409 -1.771 -0.794 80 HG22 VAL 12 1HG2 VAL 12 1.661 -0.592 -0.332 81 HG23 VAL 12 2HG2 VAL 12 0.624 -0.276 -1.730 82 H CYS 13 H CYS 13 5.213 -1.578 -1.788 83 HA CYS 13 HA CYS 13 5.534 -0.677 1.044 84 HB2 CYS 13 1HB CYS 13 6.878 -2.693 0.574 85 HB3 CYS 13 2HB CYS 13 7.610 -1.863 -0.791 86 H GLY 14 H GLY 14 5.836 1.420 1.224 87 HA2 GLY 14 1HA GLY 14 5.992 2.997 -1.233 88 HA3 GLY 14 2HA GLY 14 5.773 3.600 0.411 89 H LYS 15 H LYS 15 7.275 5.101 -1.086 90 HA LYS 15 HA LYS 15 10.097 4.467 -1.097 91 HB2 LYS 15 1HB LYS 15 8.570 7.090 -1.237 92 HB3 LYS 15 2HB LYS 15 10.333 6.971 -1.380 93 HG2 LYS 15 1HG LYS 15 10.055 5.437 -3.275 94 HG3 LYS 15 2HG LYS 15 8.317 5.634 -3.204 95 HD2 LYS 15 1HD LYS 15 8.564 8.034 -3.666 96 HD3 LYS 15 2HD LYS 15 10.330 7.840 -3.727 97 HE2 LYS 15 1HE LYS 15 8.345 6.390 -5.538 98 HE3 LYS 15 2HE LYS 15 9.263 7.840 -5.997 99 HZ1 LYS 15 3HZ LYS 15 10.302 5.753 -6.755 100 HZ2 LYS 15 1HZ LYS 15 10.513 5.263 -5.192 101 HZ3 LYS 15 2HZ LYS 15 11.301 6.598 -5.752 102 H ASP 16 H ASP 16 7.997 5.257 1.459 103 HA ASP 16 HA ASP 16 10.073 6.420 3.183 104 HB2 ASP 16 1HB ASP 16 8.361 6.399 4.908 105 HB3 ASP 16 2HB ASP 16 7.680 7.074 3.422 106 H GLY 17 H GLY 17 9.588 3.370 1.973 107 HA2 GLY 17 1HA GLY 17 10.639 1.414 2.581 108 HA3 GLY 17 2HA GLY 17 11.252 2.209 4.036 109 H LYS 18 H LYS 18 7.789 2.359 3.581 110 HA LYS 18 HA LYS 18 7.569 0.241 5.683 111 HB2 LYS 18 1HB LYS 18 5.777 2.662 5.314 112 HB3 LYS 18 2HB LYS 18 5.679 1.461 6.606 113 HG2 LYS 18 1HG LYS 18 7.976 3.408 6.142 114 HG3 LYS 18 2HG LYS 18 6.741 3.550 7.396 115 HD2 LYS 18 1HD LYS 18 7.560 1.549 8.519 116 HD3 LYS 18 2HD LYS 18 8.666 1.199 7.181 117 HE2 LYS 18 1HE LYS 18 9.806 3.391 7.613 118 HE3 LYS 18 2HE LYS 18 8.836 3.526 9.102 119 HZ1 LYS 18 3HZ LYS 18 11.002 2.487 9.506 120 HZ2 LYS 18 1HZ LYS 18 10.668 1.281 8.432 121 HZ3 LYS 18 2HZ LYS 18 9.792 1.410 9.823 122 H THR 19 H THR 19 5.994 -1.184 5.678 123 HA THR 19 HA THR 19 4.837 -1.831 3.075 124 HB THR 19 HB THR 19 4.683 -3.214 5.797 125 HG1 THR 19 1HG THR 19 6.428 -4.337 5.118 126 HG21 THR 19 1HG2 THR 19 4.090 -5.219 4.462 127 HG22 THR 19 2HG2 THR 19 3.986 -4.202 3.004 128 HG23 THR 19 3HG2 THR 19 2.853 -3.957 4.356 129 H TYR 20 H TYR 20 2.789 -1.556 2.482 130 HA TYR 20 HA TYR 20 0.792 -0.808 4.590 131 HB2 TYR 20 1HB TYR 20 1.015 0.009 1.678 132 HB3 TYR 20 2HB TYR 20 -0.420 0.289 2.677 133 HD1 TYR 20 2HD TYR 20 3.149 1.226 2.171 134 HD2 TYR 20 1HD TYR 20 -0.413 1.920 4.467 135 HE1 TYR 20 2HE TYR 20 4.180 3.281 3.147 136 HE2 TYR 20 1HE TYR 20 0.614 3.980 5.435 137 HH TYR 20 HH TYR 20 2.440 5.336 5.495 138 H SER 21 H SER 21 -1.061 -2.027 4.633 139 HA SER 21 HA SER 21 -0.778 -4.697 3.739 140 HB2 SER 21 1HB SER 21 -3.269 -4.806 4.422 141 HB3 SER 21 2HB SER 21 -2.086 -4.340 5.664 142 HG SER 21 HG SER 21 -3.809 -2.901 5.714 143 H ASN 22 H ASN 22 -3.112 -2.200 2.602 144 HA ASN 22 HA ASN 22 -3.010 -3.591 -0.018 145 HB2 ASN 22 1HB ASN 22 -5.195 -2.659 -0.614 146 HB3 ASN 22 2HB ASN 22 -5.272 -3.769 0.753 147 HD21 ASN 22 2HD2 ASN 22 -7.394 -2.596 0.920 148 HD22 ASN 22 1HD2 ASN 22 -7.400 -1.154 1.908 149 H LEU 23 H LEU 23 -3.341 -2.091 -1.901 150 HA LEU 23 HA LEU 23 -1.454 0.051 -1.884 151 HB2 LEU 23 1HB LEU 23 -2.198 -1.259 -3.868 152 HB3 LEU 23 2HB LEU 23 -3.775 -0.487 -3.762 153 HG LEU 23 HG LEU 23 -2.706 1.712 -4.248 154 HD11 LEU 23 1HD1 LEU 23 -0.410 1.765 -5.149 155 HD12 LEU 23 2HD1 LEU 23 -0.203 0.047 -4.746 156 HD13 LEU 23 3HD1 LEU 23 -0.413 1.250 -3.453 157 HD21 LEU 23 3HD2 LEU 23 -3.718 0.350 -6.019 158 HD22 LEU 23 1HD2 LEU 23 -2.176 -0.504 -6.263 159 HD23 LEU 23 2HD2 LEU 23 -2.305 1.233 -6.631 160 H CYS 24 H CYS 24 -4.827 -0.091 -0.969 161 HA CYS 24 HA CYS 24 -5.528 2.638 -1.364 162 HB2 CYS 24 1HB CYS 24 -7.072 0.724 -0.765 163 HB3 CYS 24 2HB CYS 24 -6.457 0.829 0.883 164 H TRP 25 H TRP 25 -4.203 0.975 1.588 165 HA TRP 25 HA TRP 25 -4.084 3.446 3.046 166 HB2 TRP 25 1HB TRP 25 -2.619 0.820 3.448 167 HB3 TRP 25 2HB TRP 25 -2.538 2.196 4.560 168 HD1 TRP 25 HD TRP 25 -4.416 -0.892 4.170 169 HE1 TRP 25 1HE TRP 25 -6.601 -0.913 5.468 170 HE3 TRP 25 3HE TRP 25 -4.690 4.119 5.160 171 HZ2 TRP 25 2HZ TRP 25 -8.286 0.997 6.752 172 HZ3 TRP 25 3HZ TRP 25 -6.655 4.979 6.449 173 HH2 TRP 25 HH TRP 25 -8.436 3.417 7.232 174 H LEU 26 H LEU 26 -1.854 1.928 0.763 175 HA LEU 26 HA LEU 26 0.417 3.591 1.395 176 HB2 LEU 26 1HB LEU 26 0.514 1.556 0.021 177 HB3 LEU 26 2HB LEU 26 -0.475 2.295 -1.202 178 HG LEU 26 HG LEU 26 1.959 1.985 -1.712 179 HD11 LEU 26 1HD1 LEU 26 0.988 4.841 -2.000 180 HD12 LEU 26 2HD1 LEU 26 0.431 3.482 -3.003 181 HD13 LEU 26 3HD1 LEU 26 2.136 3.974 -3.033 182 HD21 LEU 26 3HD2 LEU 26 2.288 4.379 0.104 183 HD22 LEU 26 1HD2 LEU 26 3.522 3.700 -0.976 184 HD23 LEU 26 2HD2 LEU 26 2.914 2.738 0.386 185 H ASN 27 H ASN 27 -2.336 3.922 -0.875 186 HA ASN 27 HA ASN 27 -1.535 6.462 -1.925 187 HB2 ASN 27 1HB ASN 27 -3.160 5.011 -3.052 188 HB3 ASN 27 2HB ASN 27 -4.282 5.179 -1.696 189 HD21 ASN 27 2HD2 ASN 27 -2.515 7.128 -4.099 190 HD22 ASN 27 1HD2 ASN 27 -3.778 8.321 -4.270 191 H GLU 28 H GLU 28 -3.729 5.606 0.795 192 HA GLU 28 HA GLU 28 -4.524 8.312 1.316 193 HB2 GLU 28 1HB GLU 28 -4.359 5.896 3.156 194 HB3 GLU 28 2HB GLU 28 -5.100 7.438 3.598 195 HG2 GLU 28 1HG GLU 28 -6.023 5.583 1.382 196 HG3 GLU 28 2HG GLU 28 -6.817 5.841 2.935 197 H ALA 29 H ALA 29 -1.684 6.434 2.308 198 HA ALA 29 HA ALA 29 -0.831 8.426 4.255 199 HB1 ALA 29 3HB ALA 29 -0.190 6.105 4.525 200 HB2 ALA 29 1HB ALA 29 0.605 6.097 2.935 201 HB3 ALA 29 2HB ALA 29 1.269 7.091 4.257 202 H GLY 30 H GLY 30 -0.769 8.242 0.829 203 HA2 GLY 30 1HA GLY 30 -0.042 9.841 -0.652 204 HA3 GLY 30 2HA GLY 30 0.538 10.801 0.711 205 H VAL 31 H VAL 31 1.813 7.582 0.499 206 HA VAL 31 HA VAL 31 4.437 8.760 -0.087 207 HB VAL 31 HB VAL 31 4.135 5.799 0.221 208 HG11 VAL 31 1HG1 VAL 31 6.038 7.823 1.452 209 HG12 VAL 31 2HG1 VAL 31 6.189 6.051 1.485 210 HG13 VAL 31 3HG1 VAL 31 6.325 6.916 -0.054 211 HG21 VAL 31 3HG2 VAL 31 3.626 7.732 2.510 212 HG22 VAL 31 1HG2 VAL 31 2.584 6.407 1.930 213 HG23 VAL 31 2HG2 VAL 31 4.111 6.033 2.735 214 H GLY 32 H GLY 32 5.586 8.351 -1.913 215 HA2 GLY 32 1HA GLY 32 4.199 7.361 -4.243 216 HA3 GLY 32 2HA GLY 32 5.948 7.694 -4.126 217 H LEU 33 H LEU 33 4.370 5.321 -5.206 218 HA LEU 33 HA LEU 33 4.927 3.092 -3.436 219 HB2 LEU 33 1HB LEU 33 3.195 3.049 -5.210 220 HB3 LEU 33 2HB LEU 33 4.438 3.274 -6.435 221 HG LEU 33 HG LEU 33 5.378 1.047 -5.897 222 HD11 LEU 33 1HD1 LEU 33 4.036 -0.511 -4.516 223 HD12 LEU 33 2HD1 LEU 33 2.980 0.838 -4.039 224 HD13 LEU 33 3HD1 LEU 33 4.691 0.825 -3.558 225 HD21 LEU 33 3HD2 LEU 33 3.551 -0.253 -6.897 226 HD22 LEU 33 1HD2 LEU 33 3.709 1.329 -7.687 227 HD23 LEU 33 2HD2 LEU 33 2.398 1.049 -6.516 228 H ASP 34 H ASP 34 6.741 1.675 -3.492 229 HA ASP 34 HA ASP 34 8.779 2.353 -5.559 230 HB2 ASP 34 1HB ASP 34 9.281 3.153 -3.101 231 HB3 ASP 34 2HB ASP 34 9.766 1.467 -2.879 232 H HIS 35 H HIS 35 7.900 -0.151 -3.083 233 HA HIS 35 HA HIS 35 8.770 -2.129 -5.158 234 HB2 HIS 35 1HB HIS 35 8.581 -2.714 -2.213 235 HB3 HIS 35 2HB HIS 35 9.316 -3.696 -3.471 236 HD1 HIS 35 1HD HIS 35 11.526 -2.431 -4.674 237 HD2 HIS 35 2HD HIS 35 10.361 -1.143 -0.876 238 HE1 HIS 35 1HE HIS 35 13.502 -1.165 -3.698 239 H GLU 36 H GLU 36 7.354 -3.739 -5.748 240 HA GLU 36 HA GLU 36 4.602 -3.630 -4.635 241 HB2 GLU 36 1HB GLU 36 5.965 -5.402 -6.724 242 HB3 GLU 36 2HB GLU 36 4.269 -5.533 -6.248 243 HG2 GLU 36 1HG GLU 36 4.293 -4.333 -8.294 244 HG3 GLU 36 2HG GLU 36 3.956 -3.136 -7.038 245 H GLY 37 H GLY 37 3.930 -5.381 -3.217 246 HA2 GLY 37 1HA GLY 37 4.328 -7.363 -1.988 247 HA3 GLY 37 2HA GLY 37 6.039 -7.332 -2.462 248 H GLU 38 H GLU 38 5.764 -7.767 0.086 249 HA GLU 38 HA GLU 38 5.539 -5.228 1.572 250 HB2 GLU 38 1HB GLU 38 6.093 -7.052 3.480 251 HB3 GLU 38 2HB GLU 38 4.470 -6.714 2.881 252 HG2 GLU 38 1HG GLU 38 4.499 -8.655 1.447 253 HG3 GLU 38 2HG GLU 38 6.196 -8.971 1.834 254 H CYS 39 H CYS 39 7.103 -4.511 3.050 255 HA CYS 39 HA CYS 39 9.924 -5.341 2.445 256 HB2 CYS 39 1HB CYS 39 8.712 -2.750 3.502 257 HB3 CYS 39 2HB CYS 39 10.432 -3.121 3.610 258 H LEU 40 H LEU 40 11.308 -5.051 4.471 259 HA LEU 40 HA LEU 40 9.870 -5.578 7.010 260 HB2 LEU 40 1HB LEU 40 10.576 -7.783 6.067 261 HB3 LEU 40 2HB LEU 40 12.213 -7.161 5.870 262 HG LEU 40 HG LEU 40 12.442 -6.964 8.324 263 HD11 LEU 40 1HD1 LEU 40 9.674 -8.234 8.356 264 HD12 LEU 40 2HD1 LEU 40 10.131 -6.637 8.999 265 HD13 LEU 40 3HD1 LEU 40 10.752 -8.109 9.768 266 HD21 LEU 40 3HD2 LEU 40 12.577 -9.383 8.751 267 HD22 LEU 40 1HD2 LEU 40 13.165 -8.986 7.125 268 HD23 LEU 40 2HD2 LEU 40 11.548 -9.701 7.334 Start of MODEL 13 1 H1 GLU 1 1H GLU 1 -5.687 9.249 -2.691 2 H2 GLU 1 2H GLU 1 -6.002 7.776 -2.024 3 H3 GLU 1 3H GLU 1 -5.171 7.876 -3.447 4 HA GLU 1 HA GLU 1 -8.007 8.545 -2.996 5 HB2 GLU 1 1HB GLU 1 -6.269 8.845 -5.474 6 HB3 GLU 1 2HB GLU 1 -8.035 8.957 -5.477 7 HG2 GLU 1 1HG GLU 1 -7.936 10.910 -3.985 8 HG3 GLU 1 2HG GLU 1 -6.171 10.780 -3.908 9 H ALA 2 H ALA 2 -9.430 6.938 -3.521 10 HA ALA 2 HA ALA 2 -8.742 4.659 -5.204 11 HB1 ALA 2 3HB ALA 2 -9.018 2.955 -3.396 12 HB2 ALA 2 1HB ALA 2 -7.626 3.990 -3.019 13 HB3 ALA 2 2HB ALA 2 -9.172 4.248 -2.178 14 H ALA 3 H ALA 3 -10.974 3.104 -4.097 15 HA ALA 3 HA ALA 3 -13.345 4.736 -4.588 16 HB1 ALA 3 3HB ALA 3 -13.555 2.314 -4.881 17 HB2 ALA 3 1HB ALA 3 -12.932 2.006 -3.246 18 HB3 ALA 3 2HB ALA 3 -14.529 2.767 -3.466 19 H VAL 4 H VAL 4 -12.519 2.982 -1.621 20 HA VAL 4 HA VAL 4 -11.719 5.520 -0.409 21 HB VAL 4 HB VAL 4 -12.792 4.394 1.842 22 HG11 VAL 4 1HG1 VAL 4 -14.510 6.164 1.761 23 HG12 VAL 4 2HG1 VAL 4 -12.932 6.769 1.217 24 HG13 VAL 4 3HG1 VAL 4 -14.196 6.394 0.024 25 HG21 VAL 4 3HG2 VAL 4 -14.062 2.674 0.513 26 HG22 VAL 4 1HG2 VAL 4 -15.131 3.748 1.428 27 HG23 VAL 4 2HG2 VAL 4 -14.931 3.990 -0.319 28 H CYS 5 H CYS 5 -12.259 2.135 0.074 29 HA CYS 5 HA CYS 5 -9.347 1.780 0.073 30 HB2 CYS 5 1HB CYS 5 -10.533 1.292 2.356 31 HB3 CYS 5 2HB CYS 5 -10.992 -0.226 1.572 32 H THR 6 H THR 6 -8.649 -0.313 -0.957 33 HA THR 6 HA THR 6 -10.719 -1.574 -2.669 34 HB THR 6 HB THR 6 -8.655 -2.813 -3.504 35 HG1 THR 6 1HG THR 6 -6.650 -1.823 -3.064 36 HG21 THR 6 1HG2 THR 6 -7.847 -1.038 -4.968 37 HG22 THR 6 2HG2 THR 6 -8.525 0.192 -3.879 38 HG23 THR 6 3HG2 THR 6 -9.607 -0.900 -4.777 39 H THR 7 H THR 7 -10.858 -4.023 -2.121 40 HA THR 7 HA THR 7 -10.096 -4.392 0.723 41 HB THR 7 HB THR 7 -11.777 -6.269 0.689 42 HG1 THR 7 1HG THR 7 -13.003 -6.504 -1.165 43 HG21 THR 7 1HG2 THR 7 -12.450 -3.940 1.356 44 HG22 THR 7 2HG2 THR 7 -13.766 -4.871 0.612 45 HG23 THR 7 3HG2 THR 7 -12.917 -3.632 -0.335 46 H GLU 8 H GLU 8 -8.824 -4.863 -1.962 47 HA GLU 8 HA GLU 8 -8.047 -7.650 -1.902 48 HB2 GLU 8 1HB GLU 8 -7.254 -5.297 -3.594 49 HB3 GLU 8 2HB GLU 8 -6.364 -6.827 -3.657 50 HG2 GLU 8 1HG GLU 8 -7.936 -7.056 -5.331 51 HG3 GLU 8 2HG GLU 8 -8.607 -7.976 -4.001 52 H TRP 9 H TRP 9 -6.456 -8.634 -1.048 53 HA TRP 9 HA TRP 9 -4.482 -7.282 0.651 54 HB2 TRP 9 1HB TRP 9 -5.039 -9.554 1.250 55 HB3 TRP 9 2HB TRP 9 -4.789 -10.120 -0.406 56 HD1 TRP 9 HD TRP 9 -2.434 -11.113 -0.936 57 HE1 TRP 9 1HE TRP 9 -0.191 -11.320 0.212 58 HE3 TRP 9 3HE TRP 9 -3.372 -7.972 2.994 59 HZ2 TRP 9 2HZ TRP 9 1.098 -10.215 2.499 60 HZ3 TRP 9 3HZ TRP 9 -1.530 -7.559 4.635 61 HH2 TRP 9 HH TRP 9 0.677 -8.674 4.385 62 H ASP 10 H ASP 10 -3.160 -5.926 -0.415 63 HA ASP 10 HA ASP 10 -1.712 -6.978 -2.788 64 HB2 ASP 10 1HB ASP 10 -3.704 -5.523 -3.450 65 HB3 ASP 10 2HB ASP 10 -2.896 -4.188 -2.660 66 HA PRO 11 HA PRO 11 0.688 -5.049 0.624 67 HB2 PRO 11 1HB PRO 11 2.798 -6.820 0.638 68 HB3 PRO 11 2HB PRO 11 1.275 -7.082 1.540 69 HG2 PRO 11 1HG PRO 11 2.038 -8.142 -1.185 70 HG3 PRO 11 2HG PRO 11 1.382 -9.018 0.219 71 HD2 PRO 11 1HD PRO 11 -0.206 -8.235 -1.760 72 HD3 PRO 11 2HD PRO 11 -0.739 -8.064 -0.045 73 H VAL 12 H VAL 12 2.118 -3.489 0.410 74 HA VAL 12 HA VAL 12 4.066 -3.505 -1.824 75 HB VAL 12 HB VAL 12 3.336 -1.090 -2.326 76 HG11 VAL 12 1HG1 VAL 12 2.935 -3.049 -3.848 77 HG12 VAL 12 2HG1 VAL 12 1.324 -3.229 -3.118 78 HG13 VAL 12 3HG1 VAL 12 1.743 -1.749 -4.012 79 HG21 VAL 12 3HG2 VAL 12 1.848 -0.805 -0.365 80 HG22 VAL 12 1HG2 VAL 12 1.007 -0.493 -1.892 81 HG23 VAL 12 2HG2 VAL 12 0.734 -2.021 -1.037 82 H CYS 13 H CYS 13 5.625 -1.749 -1.595 83 HA CYS 13 HA CYS 13 5.900 -0.852 1.259 84 HB2 CYS 13 1HB CYS 13 7.479 -2.668 0.290 85 HB3 CYS 13 2HB CYS 13 8.133 -1.364 -0.706 86 H GLY 14 H GLY 14 5.893 1.335 1.459 87 HA2 GLY 14 1HA GLY 14 5.893 2.946 -1.005 88 HA3 GLY 14 2HA GLY 14 5.592 3.519 0.641 89 H LYS 15 H LYS 15 7.161 5.023 -1.054 90 HA LYS 15 HA LYS 15 9.979 4.465 -0.811 91 HB2 LYS 15 1HB LYS 15 8.524 7.103 -1.230 92 HB3 LYS 15 2HB LYS 15 10.265 6.863 -1.378 93 HG2 LYS 15 1HG LYS 15 9.602 4.997 -3.104 94 HG3 LYS 15 2HG LYS 15 8.059 5.834 -3.150 95 HD2 LYS 15 1HD LYS 15 9.294 6.747 -4.933 96 HD3 LYS 15 2HD LYS 15 9.378 7.968 -3.652 97 HE2 LYS 15 1HE LYS 15 11.580 7.710 -4.675 98 HE3 LYS 15 2HE LYS 15 11.643 7.096 -3.014 99 HZ1 LYS 15 3HZ LYS 15 11.276 5.343 -5.375 100 HZ2 LYS 15 1HZ LYS 15 11.583 4.870 -3.821 101 HZ3 LYS 15 2HZ LYS 15 12.743 5.654 -4.687 102 H ASP 16 H ASP 16 7.736 5.526 1.507 103 HA ASP 16 HA ASP 16 9.671 6.899 3.232 104 HB2 ASP 16 1HB ASP 16 7.198 7.426 3.099 105 HB3 ASP 16 2HB ASP 16 6.877 5.850 3.839 106 H GLY 17 H GLY 17 9.409 3.748 2.291 107 HA2 GLY 17 1HA GLY 17 10.387 1.863 3.188 108 HA3 GLY 17 2HA GLY 17 10.871 2.808 4.605 109 H LYS 18 H LYS 18 7.516 2.925 3.800 110 HA LYS 18 HA LYS 18 6.985 1.207 6.179 111 HB2 LYS 18 1HB LYS 18 5.137 3.242 4.893 112 HB3 LYS 18 2HB LYS 18 4.896 2.404 6.426 113 HG2 LYS 18 1HG LYS 18 7.014 4.492 5.807 114 HG3 LYS 18 2HG LYS 18 5.573 4.718 6.800 115 HD2 LYS 18 1HD LYS 18 6.484 2.961 8.377 116 HD3 LYS 18 2HD LYS 18 7.981 2.960 7.426 117 HE2 LYS 18 1HE LYS 18 6.783 5.342 8.903 118 HE3 LYS 18 2HE LYS 18 8.199 4.402 9.403 119 HZ1 LYS 18 3HZ LYS 18 7.959 6.259 7.117 120 HZ2 LYS 18 1HZ LYS 18 9.173 5.144 7.172 121 HZ3 LYS 18 2HZ LYS 18 9.050 6.295 8.352 122 H THR 19 H THR 19 5.763 -0.547 6.069 123 HA THR 19 HA THR 19 5.022 -1.544 3.420 124 HB THR 19 HB THR 19 4.529 -2.894 6.098 125 HG1 THR 19 1HG THR 19 6.743 -3.765 5.620 126 HG21 THR 19 1HG2 THR 19 3.626 -4.056 4.154 127 HG22 THR 19 2HG2 THR 19 5.066 -4.923 4.732 128 HG23 THR 19 3HG2 THR 19 5.172 -3.881 3.289 129 H TYR 20 H TYR 20 3.007 -1.535 2.592 130 HA TYR 20 HA TYR 20 0.744 -0.981 4.486 131 HB2 TYR 20 1HB TYR 20 1.115 -0.209 1.577 132 HB3 TYR 20 2HB TYR 20 -0.399 -0.034 2.465 133 HD1 TYR 20 1HD TYR 20 -0.579 1.599 4.350 134 HD2 TYR 20 2HD TYR 20 3.009 1.305 2.005 135 HE1 TYR 20 1HE TYR 20 0.190 3.782 5.260 136 HE2 TYR 20 2HE TYR 20 3.777 3.495 2.926 137 HH TYR 20 HH TYR 20 3.312 5.228 4.401 138 H SER 21 H SER 21 -0.948 -2.424 4.467 139 HA SER 21 HA SER 21 -0.338 -5.016 3.380 140 HB2 SER 21 1HB SER 21 -2.482 -5.692 4.350 141 HB3 SER 21 2HB SER 21 -1.578 -4.686 5.498 142 HG SER 21 HG SER 21 -3.934 -4.169 4.098 143 H ASN 22 H ASN 22 -2.797 -2.553 2.544 144 HA ASN 22 HA ASN 22 -3.201 -4.030 -0.012 145 HB2 ASN 22 1HB ASN 22 -5.015 -1.851 0.986 146 HB3 ASN 22 2HB ASN 22 -5.301 -3.000 -0.311 147 HD21 ASN 22 2HD2 ASN 22 -7.360 -3.037 1.075 148 HD22 ASN 22 1HD2 ASN 22 -7.425 -4.280 2.301 149 H LEU 23 H LEU 23 -3.420 -2.650 -1.872 150 HA LEU 23 HA LEU 23 -1.438 -0.552 -2.047 151 HB2 LEU 23 1HB LEU 23 -2.189 -2.048 -3.926 152 HB3 LEU 23 2HB LEU 23 -3.735 -1.210 -3.926 153 HG LEU 23 HG LEU 23 -2.524 0.900 -4.521 154 HD11 LEU 23 1HD1 LEU 23 -0.155 -0.963 -4.865 155 HD12 LEU 23 2HD1 LEU 23 -0.281 0.380 -3.703 156 HD13 LEU 23 3HD1 LEU 23 -0.236 0.716 -5.442 157 HD21 LEU 23 3HD2 LEU 23 -3.633 -0.470 -6.213 158 HD22 LEU 23 1HD2 LEU 23 -2.172 -1.473 -6.387 159 HD23 LEU 23 2HD2 LEU 23 -2.148 0.239 -6.872 160 H CYS 24 H CYS 24 -4.839 -0.788 -1.329 161 HA CYS 24 HA CYS 24 -5.753 1.835 -1.669 162 HB2 CYS 24 1HB CYS 24 -7.410 0.550 -0.923 163 HB3 CYS 24 2HB CYS 24 -6.383 -0.506 -0.000 164 H TRP 25 H TRP 25 -4.185 0.428 1.225 165 HA TRP 25 HA TRP 25 -4.273 2.888 2.649 166 HB2 TRP 25 1HB TRP 25 -2.391 0.547 3.053 167 HB3 TRP 25 2HB TRP 25 -2.748 1.824 4.226 168 HD1 TRP 25 HD TRP 25 -3.668 -1.600 3.643 169 HE1 TRP 25 1HE TRP 25 -5.910 -2.268 4.622 170 HE3 TRP 25 3HE TRP 25 -5.493 3.108 4.468 171 HZ2 TRP 25 2HZ TRP 25 -8.226 -0.941 5.629 172 HZ3 TRP 25 3HZ TRP 25 -7.782 3.345 5.453 173 HH2 TRP 25 HH TRP 25 -9.128 1.325 6.024 174 H LEU 26 H LEU 26 -1.853 1.487 0.461 175 HA LEU 26 HA LEU 26 0.172 3.468 0.939 176 HB2 LEU 26 1HB LEU 26 0.487 1.306 -0.216 177 HB3 LEU 26 2HB LEU 26 -0.496 1.848 -1.546 178 HG LEU 26 HG LEU 26 1.959 1.699 -1.943 179 HD11 LEU 26 1HD1 LEU 26 0.842 4.467 -2.448 180 HD12 LEU 26 2HD1 LEU 26 0.424 3.017 -3.395 181 HD13 LEU 26 3HD1 LEU 26 2.096 3.618 -3.366 182 HD21 LEU 26 3HD2 LEU 26 2.734 2.616 0.161 183 HD22 LEU 26 1HD2 LEU 26 2.060 4.205 -0.270 184 HD23 LEU 26 2HD2 LEU 26 3.389 3.513 -1.224 185 H ASN 27 H ASN 27 -2.549 3.272 -1.403 186 HA ASN 27 HA ASN 27 -1.908 5.740 -2.724 187 HB2 ASN 27 1HB ASN 27 -4.587 4.294 -2.474 188 HB3 ASN 27 2HB ASN 27 -4.242 5.618 -3.591 189 HD21 ASN 27 2HD2 ASN 27 -1.595 4.790 -4.343 190 HD22 ASN 27 1HD2 ASN 27 -1.800 3.362 -5.326 191 H GLU 28 H GLU 28 -3.927 4.998 0.110 192 HA GLU 28 HA GLU 28 -5.123 7.665 0.093 193 HB2 GLU 28 1HB GLU 28 -5.138 5.443 2.160 194 HB3 GLU 28 2HB GLU 28 -6.016 6.966 2.334 195 HG2 GLU 28 1HG GLU 28 -6.484 5.012 0.035 196 HG3 GLU 28 2HG GLU 28 -7.419 5.015 1.533 197 H ALA 29 H ALA 29 -2.340 6.100 1.629 198 HA ALA 29 HA ALA 29 -1.825 8.343 3.415 199 HB1 ALA 29 3HB ALA 29 0.390 7.214 3.702 200 HB2 ALA 29 1HB ALA 29 -0.986 6.118 3.967 201 HB3 ALA 29 2HB ALA 29 -0.075 6.043 2.442 202 H GLY 30 H GLY 30 -1.263 7.622 0.054 203 HA2 GLY 30 1HA GLY 30 -0.631 9.112 -1.594 204 HA3 GLY 30 2HA GLY 30 -0.319 10.331 -0.354 205 H VAL 31 H VAL 31 1.323 7.323 0.116 206 HA VAL 31 HA VAL 31 3.869 8.650 -0.332 207 HB VAL 31 HB VAL 31 3.734 5.680 0.083 208 HG11 VAL 31 1HG1 VAL 31 5.888 6.862 0.002 209 HG12 VAL 31 2HG1 VAL 31 5.383 7.893 1.365 210 HG13 VAL 31 3HG1 VAL 31 5.611 6.145 1.601 211 HG21 VAL 31 3HG2 VAL 31 1.985 6.218 1.589 212 HG22 VAL 31 1HG2 VAL 31 3.443 6.054 2.572 213 HG23 VAL 31 2HG2 VAL 31 2.831 7.676 2.182 214 H GLY 32 H GLY 32 5.278 8.191 -1.936 215 HA2 GLY 32 1HA GLY 32 4.288 7.076 -4.409 216 HA3 GLY 32 2HA GLY 32 5.983 7.494 -4.050 217 H LEU 33 H LEU 33 4.956 5.079 -5.377 218 HA LEU 33 HA LEU 33 5.236 2.885 -3.454 219 HB2 LEU 33 1HB LEU 33 3.770 2.778 -5.466 220 HB3 LEU 33 2HB LEU 33 5.185 2.980 -6.493 221 HG LEU 33 HG LEU 33 6.053 0.784 -5.687 222 HD11 LEU 33 1HD1 LEU 33 4.930 0.637 -3.529 223 HD12 LEU 33 2HD1 LEU 33 4.459 -0.733 -4.544 224 HD13 LEU 33 3HD1 LEU 33 3.338 0.632 -4.326 225 HD21 LEU 33 3HD2 LEU 33 4.439 -0.564 -6.973 226 HD22 LEU 33 1HD2 LEU 33 4.785 0.978 -7.782 227 HD23 LEU 33 2HD2 LEU 33 3.257 0.762 -6.892 228 H ASP 34 H ASP 34 7.095 1.612 -3.156 229 HA ASP 34 HA ASP 34 9.477 2.400 -4.812 230 HB2 ASP 34 1HB ASP 34 9.365 2.947 -2.245 231 HB3 ASP 34 2HB ASP 34 9.739 1.241 -2.036 232 H HIS 35 H HIS 35 8.287 -0.256 -2.671 233 HA HIS 35 HA HIS 35 9.300 -2.157 -4.753 234 HB2 HIS 35 1HB HIS 35 8.779 -2.923 -1.884 235 HB3 HIS 35 2HB HIS 35 9.696 -3.800 -3.101 236 HD1 HIS 35 1HD HIS 35 10.746 -2.785 -0.180 237 HD2 HIS 35 2HD HIS 35 11.599 -1.055 -3.891 238 HE1 HIS 35 1HE HIS 35 12.869 -1.420 0.119 239 H GLU 36 H GLU 36 7.962 -3.848 -5.418 240 HA GLU 36 HA GLU 36 5.104 -3.643 -4.573 241 HB2 GLU 36 1HB GLU 36 6.463 -5.330 -6.722 242 HB3 GLU 36 2HB GLU 36 4.735 -5.351 -6.338 243 HG2 GLU 36 1HG GLU 36 4.615 -2.928 -6.953 244 HG3 GLU 36 2HG GLU 36 6.311 -3.005 -7.455 245 H GLY 37 H GLY 37 4.266 -5.339 -3.287 246 HA2 GLY 37 1HA GLY 37 4.417 -7.444 -2.191 247 HA3 GLY 37 2HA GLY 37 6.164 -7.499 -2.515 248 H GLU 38 H GLU 38 5.252 -7.984 0.030 249 HA GLU 38 HA GLU 38 5.200 -5.545 1.614 250 HB2 GLU 38 1HB GLU 38 5.770 -7.494 3.429 251 HB3 GLU 38 2HB GLU 38 4.145 -7.055 2.905 252 HG2 GLU 38 1HG GLU 38 4.101 -8.908 1.317 253 HG3 GLU 38 2HG GLU 38 5.779 -9.317 1.705 254 H CYS 39 H CYS 39 6.805 -5.094 3.317 255 HA CYS 39 HA CYS 39 9.546 -6.057 2.773 256 HB2 CYS 39 1HB CYS 39 10.406 -3.757 2.723 257 HB3 CYS 39 2HB CYS 39 9.272 -4.020 1.390 258 H LEU 40 H LEU 40 10.982 -5.014 4.564 259 HA LEU 40 HA LEU 40 9.711 -4.190 7.020 260 HB2 LEU 40 1HB LEU 40 10.715 -6.102 8.333 261 HB3 LEU 40 2HB LEU 40 9.271 -6.494 7.419 262 HG LEU 40 HG LEU 40 10.748 -7.593 5.684 263 HD11 LEU 40 1HD1 LEU 40 12.929 -6.646 6.198 264 HD12 LEU 40 2HD1 LEU 40 12.975 -8.390 6.508 265 HD13 LEU 40 3HD1 LEU 40 12.843 -7.245 7.866 266 HD21 LEU 40 3HD2 LEU 40 10.770 -8.652 8.536 267 HD22 LEU 40 1HD2 LEU 40 10.973 -9.624 7.058 268 HD23 LEU 40 2HD2 LEU 40 9.434 -8.799 7.368 Start of MODEL 14 1 H1 GLU 1 1H GLU 1 -15.173 7.697 -6.106 2 H2 GLU 1 2H GLU 1 -15.345 6.359 -5.154 3 H3 GLU 1 3H GLU 1 -16.678 7.113 -5.775 4 HA GLU 1 HA GLU 1 -14.799 8.331 -3.858 5 HB2 GLU 1 1HB GLU 1 -16.005 9.897 -5.385 6 HB3 GLU 1 2HB GLU 1 -17.539 9.271 -4.766 7 HG2 GLU 1 1HG GLU 1 -16.919 10.053 -2.480 8 HG3 GLU 1 2HG GLU 1 -15.399 10.695 -3.124 9 H ALA 2 H ALA 2 -18.146 6.928 -4.223 10 HA ALA 2 HA ALA 2 -18.657 6.826 -1.422 11 HB1 ALA 2 3HB ALA 2 -19.674 5.000 -3.662 12 HB2 ALA 2 1HB ALA 2 -20.379 5.148 -2.036 13 HB3 ALA 2 2HB ALA 2 -20.422 6.535 -3.145 14 H ALA 3 H ALA 3 -16.914 4.747 -3.634 15 HA ALA 3 HA ALA 3 -15.462 3.566 -1.379 16 HB1 ALA 3 3HB ALA 3 -16.733 1.896 -3.628 17 HB2 ALA 3 1HB ALA 3 -15.571 1.290 -2.423 18 HB3 ALA 3 2HB ALA 3 -17.191 1.818 -1.909 19 H VAL 4 H VAL 4 -13.310 2.956 -2.302 20 HA VAL 4 HA VAL 4 -12.891 3.801 -5.103 21 HB VAL 4 HB VAL 4 -10.739 4.997 -4.443 22 HG11 VAL 4 1HG1 VAL 4 -13.288 6.269 -3.367 23 HG12 VAL 4 2HG1 VAL 4 -11.813 7.114 -3.897 24 HG13 VAL 4 3HG1 VAL 4 -12.797 6.227 -5.081 25 HG21 VAL 4 3HG2 VAL 4 -10.569 5.891 -2.123 26 HG22 VAL 4 1HG2 VAL 4 -11.986 4.938 -1.638 27 HG23 VAL 4 2HG2 VAL 4 -10.479 4.125 -2.132 28 H CYS 5 H CYS 5 -11.697 2.130 -2.311 29 HA CYS 5 HA CYS 5 -10.013 0.460 -4.093 30 HB2 CYS 5 1HB CYS 5 -8.547 0.051 -2.200 31 HB3 CYS 5 2HB CYS 5 -8.649 1.771 -2.592 32 H THR 6 H THR 6 -9.753 -1.789 -3.501 33 HA THR 6 HA THR 6 -12.133 -2.935 -2.148 34 HB THR 6 HB THR 6 -11.071 -5.071 -3.025 35 HG1 THR 6 1HG THR 6 -9.430 -4.750 -4.615 36 HG21 THR 6 1HG2 THR 6 -12.862 -3.890 -4.306 37 HG22 THR 6 2HG2 THR 6 -11.700 -4.732 -5.356 38 HG23 THR 6 3HG2 THR 6 -11.597 -2.970 -5.159 39 H THR 7 H THR 7 -11.591 -4.757 -0.589 40 HA THR 7 HA THR 7 -9.369 -3.902 1.154 41 HB THR 7 HB THR 7 -10.499 -5.480 2.796 42 HG1 THR 7 1HG THR 7 -12.446 -6.367 2.162 43 HG21 THR 7 1HG2 THR 7 -12.373 -3.421 1.553 44 HG22 THR 7 2HG2 THR 7 -11.069 -3.040 2.705 45 HG23 THR 7 3HG2 THR 7 -12.432 -4.060 3.210 46 H GLU 8 H GLU 8 -9.140 -5.525 -1.361 47 HA GLU 8 HA GLU 8 -8.380 -8.186 -0.615 48 HB2 GLU 8 1HB GLU 8 -7.576 -8.452 -2.833 49 HB3 GLU 8 2HB GLU 8 -9.029 -7.456 -2.918 50 HG2 GLU 8 1HG GLU 8 -7.432 -5.445 -2.964 51 HG3 GLU 8 2HG GLU 8 -6.150 -6.616 -3.281 52 H TRP 9 H TRP 9 -6.528 -9.038 0.083 53 HA TRP 9 HA TRP 9 -4.482 -7.437 1.275 54 HB2 TRP 9 1HB TRP 9 -4.859 -9.696 2.046 55 HB3 TRP 9 2HB TRP 9 -4.601 -10.354 0.427 56 HD1 TRP 9 HD TRP 9 -2.221 -11.280 -0.020 57 HE1 TRP 9 1HE TRP 9 0.063 -11.178 1.053 58 HE3 TRP 9 3HE TRP 9 -3.272 -7.724 3.508 59 HZ2 TRP 9 2HZ TRP 9 1.336 -9.680 3.107 60 HZ3 TRP 9 3HZ TRP 9 -1.413 -6.956 4.994 61 HH2 TRP 9 HH TRP 9 0.866 -7.933 4.793 62 H ASP 10 H ASP 10 -3.225 -6.108 0.147 63 HA ASP 10 HA ASP 10 -1.914 -7.141 -2.315 64 HB2 ASP 10 1HB ASP 10 -3.949 -5.801 -2.925 65 HB3 ASP 10 2HB ASP 10 -3.277 -4.436 -2.038 66 HA PRO 11 HA PRO 11 0.661 -4.984 0.814 67 HB2 PRO 11 1HB PRO 11 2.874 -6.630 0.742 68 HB3 PRO 11 2HB PRO 11 1.454 -6.908 1.798 69 HG2 PRO 11 1HG PRO 11 2.056 -8.131 -0.878 70 HG3 PRO 11 2HG PRO 11 1.569 -8.918 0.630 71 HD2 PRO 11 1HD PRO 11 -0.220 -8.360 -1.305 72 HD3 PRO 11 2HD PRO 11 -0.648 -8.121 0.427 73 H VAL 12 H VAL 12 1.901 -3.366 0.366 74 HA VAL 12 HA VAL 12 3.717 -3.434 -1.985 75 HB VAL 12 HB VAL 12 2.943 -1.114 -2.574 76 HG11 VAL 12 1HG1 VAL 12 2.208 -3.089 -3.888 77 HG12 VAL 12 2HG1 VAL 12 0.760 -3.214 -2.864 78 HG13 VAL 12 3HG1 VAL 12 1.007 -1.788 -3.894 79 HG21 VAL 12 3HG2 VAL 12 0.764 -0.312 -1.828 80 HG22 VAL 12 1HG2 VAL 12 0.521 -1.765 -0.837 81 HG23 VAL 12 2HG2 VAL 12 1.796 -0.595 -0.418 82 H CYS 13 H CYS 13 5.219 -1.557 -1.840 83 HA CYS 13 HA CYS 13 5.609 -0.695 1.004 84 HB2 CYS 13 1HB CYS 13 7.062 -2.609 0.375 85 HB3 CYS 13 2HB CYS 13 7.670 -1.665 -0.984 86 H GLY 14 H GLY 14 5.894 1.438 1.210 87 HA2 GLY 14 1HA GLY 14 5.877 3.051 -1.252 88 HA3 GLY 14 2HA GLY 14 5.710 3.639 0.408 89 H LYS 15 H LYS 15 7.241 5.126 -1.204 90 HA LYS 15 HA LYS 15 10.000 4.359 -1.323 91 HB2 LYS 15 1HB LYS 15 8.711 7.109 -1.345 92 HB3 LYS 15 2HB LYS 15 10.411 6.791 -1.690 93 HG2 LYS 15 1HG LYS 15 9.326 5.059 -3.438 94 HG3 LYS 15 2HG LYS 15 7.993 6.202 -3.341 95 HD2 LYS 15 1HD LYS 15 9.283 6.948 -5.150 96 HD3 LYS 15 2HD LYS 15 9.715 8.033 -3.818 97 HE2 LYS 15 1HE LYS 15 11.737 7.369 -5.026 98 HE3 LYS 15 2HE LYS 15 11.774 6.663 -3.402 99 HZ1 LYS 15 3HZ LYS 15 10.841 5.131 -5.759 100 HZ2 LYS 15 1HZ LYS 15 11.261 4.543 -4.273 101 HZ3 LYS 15 2HZ LYS 15 12.418 5.143 -5.277 102 H ASP 16 H ASP 16 8.207 5.269 1.429 103 HA ASP 16 HA ASP 16 10.627 6.177 2.887 104 HB2 ASP 16 1HB ASP 16 7.726 5.816 3.721 105 HB3 ASP 16 2HB ASP 16 9.021 6.226 4.856 106 H GLY 17 H GLY 17 9.740 3.308 1.720 107 HA2 GLY 17 1HA GLY 17 10.601 1.243 2.242 108 HA3 GLY 17 2HA GLY 17 11.271 1.905 3.734 109 H LYS 18 H LYS 18 7.975 2.631 3.706 110 HA LYS 18 HA LYS 18 7.608 0.385 5.590 111 HB2 LYS 18 1HB LYS 18 5.893 2.858 5.227 112 HB3 LYS 18 2HB LYS 18 5.698 1.622 6.468 113 HG2 LYS 18 1HG LYS 18 7.901 3.699 6.208 114 HG3 LYS 18 2HG LYS 18 6.802 3.429 7.561 115 HD2 LYS 18 1HD LYS 18 9.148 1.633 6.732 116 HD3 LYS 18 2HD LYS 18 9.112 2.710 8.123 117 HE2 LYS 18 1HE LYS 18 7.547 1.318 9.300 118 HE3 LYS 18 2HE LYS 18 7.145 0.401 7.836 119 HZ1 LYS 18 3HZ LYS 18 8.664 -0.870 9.248 120 HZ2 LYS 18 1HZ LYS 18 9.793 0.329 9.197 121 HZ3 LYS 18 2HZ LYS 18 9.415 -0.510 7.829 122 H THR 19 H THR 19 6.158 -1.094 5.555 123 HA THR 19 HA THR 19 4.917 -1.761 3.019 124 HB THR 19 HB THR 19 4.734 -3.098 5.758 125 HG1 THR 19 1HG THR 19 6.599 -4.061 5.268 126 HG21 THR 19 1HG2 THR 19 4.366 -5.148 4.380 127 HG22 THR 19 2HG2 THR 19 4.242 -4.117 2.934 128 HG23 THR 19 3HG2 THR 19 3.048 -3.972 4.246 129 H TYR 20 H TYR 20 2.849 -1.524 2.451 130 HA TYR 20 HA TYR 20 0.874 -0.858 4.605 131 HB2 TYR 20 1HB TYR 20 1.011 0.019 1.710 132 HB3 TYR 20 2HB TYR 20 -0.416 0.225 2.741 133 HD1 TYR 20 1HD TYR 20 -0.407 1.782 4.622 134 HD2 TYR 20 2HD TYR 20 3.093 1.327 2.176 135 HE1 TYR 20 1HE TYR 20 0.574 3.844 5.632 136 HE2 TYR 20 2HE TYR 20 4.064 3.385 3.178 137 HH TYR 20 HH TYR 20 3.762 5.107 4.670 138 H SER 21 H SER 21 -0.899 -2.147 4.740 139 HA SER 21 HA SER 21 -0.658 -4.776 3.813 140 HB2 SER 21 1HB SER 21 -3.266 -3.437 4.600 141 HB3 SER 21 2HB SER 21 -2.814 -5.146 4.790 142 HG SER 21 HG SER 21 -2.488 -4.145 6.752 143 H ASN 22 H ASN 22 -3.050 -2.329 2.665 144 HA ASN 22 HA ASN 22 -2.889 -3.701 0.045 145 HB2 ASN 22 1HB ASN 22 -5.094 -2.874 -0.575 146 HB3 ASN 22 2HB ASN 22 -5.158 -3.963 0.809 147 HD21 ASN 22 2HD2 ASN 22 -7.328 -2.804 0.810 148 HD22 ASN 22 1HD2 ASN 22 -7.411 -1.374 1.814 149 H LEU 23 H LEU 23 -3.206 -2.184 -1.824 150 HA LEU 23 HA LEU 23 -1.411 0.028 -1.719 151 HB2 LEU 23 1HB LEU 23 -2.077 -1.277 -3.738 152 HB3 LEU 23 2HB LEU 23 -3.675 -0.551 -3.654 153 HG LEU 23 HG LEU 23 -2.647 1.684 -4.089 154 HD11 LEU 23 1HD1 LEU 23 -0.346 1.784 -4.976 155 HD12 LEU 23 2HD1 LEU 23 -0.114 0.065 -4.586 156 HD13 LEU 23 3HD1 LEU 23 -0.356 1.255 -3.285 157 HD21 LEU 23 3HD2 LEU 23 -3.618 0.325 -5.888 158 HD22 LEU 23 1HD2 LEU 23 -2.058 -0.499 -6.127 159 HD23 LEU 23 2HD2 LEU 23 -2.217 1.240 -6.476 160 H CYS 24 H CYS 24 -4.784 -0.255 -0.840 161 HA CYS 24 HA CYS 24 -5.581 2.449 -1.219 162 HB2 CYS 24 1HB CYS 24 -6.975 0.356 -0.588 163 HB3 CYS 24 2HB CYS 24 -6.534 0.735 1.079 164 H TRP 25 H TRP 25 -4.095 0.809 1.649 165 HA TRP 25 HA TRP 25 -4.119 3.266 3.177 166 HB2 TRP 25 1HB TRP 25 -2.539 0.701 3.532 167 HB3 TRP 25 2HB TRP 25 -2.526 2.062 4.667 168 HD1 TRP 25 HD TRP 25 -4.221 -1.116 4.266 169 HE1 TRP 25 1HE TRP 25 -6.411 -1.270 5.546 170 HE3 TRP 25 3HE TRP 25 -4.809 3.868 5.249 171 HZ2 TRP 25 2HZ TRP 25 -8.227 0.535 6.799 172 HZ3 TRP 25 3HZ TRP 25 -6.842 4.608 6.505 173 HH2 TRP 25 HH TRP 25 -8.535 2.943 7.264 174 H LEU 26 H LEU 26 -1.845 1.816 0.881 175 HA LEU 26 HA LEU 26 0.383 3.533 1.483 176 HB2 LEU 26 1HB LEU 26 0.509 1.513 0.084 177 HB3 LEU 26 2HB LEU 26 -0.514 2.243 -1.116 178 HG LEU 26 HG LEU 26 1.899 2.004 -1.685 179 HD11 LEU 26 1HD1 LEU 26 0.337 3.553 -2.884 180 HD12 LEU 26 2HD1 LEU 26 2.047 4.022 -2.947 181 HD13 LEU 26 3HD1 LEU 26 0.943 4.871 -1.853 182 HD21 LEU 26 3HD2 LEU 26 2.240 4.295 0.243 183 HD22 LEU 26 1HD2 LEU 26 3.450 3.729 -0.926 184 HD23 LEU 26 2HD2 LEU 26 2.920 2.656 0.383 185 H ASN 27 H ASN 27 -2.344 3.802 -0.818 186 HA ASN 27 HA ASN 27 -1.612 6.352 -1.865 187 HB2 ASN 27 1HB ASN 27 -3.203 4.888 -2.994 188 HB3 ASN 27 2HB ASN 27 -4.304 4.962 -1.611 189 HD21 ASN 27 2HD2 ASN 27 -2.579 7.261 -3.747 190 HD22 ASN 27 1HD2 ASN 27 -3.960 8.306 -3.965 191 H GLU 28 H GLU 28 -3.759 5.462 0.864 192 HA GLU 28 HA GLU 28 -4.648 8.145 1.364 193 HB2 GLU 28 1HB GLU 28 -4.499 5.640 3.055 194 HB3 GLU 28 2HB GLU 28 -5.142 7.162 3.686 195 HG2 GLU 28 1HG GLU 28 -6.935 7.182 2.124 196 HG3 GLU 28 2HG GLU 28 -6.212 5.889 1.157 197 H ALA 29 H ALA 29 -1.765 6.351 2.398 198 HA ALA 29 HA ALA 29 -1.017 8.356 4.375 199 HB1 ALA 29 3HB ALA 29 0.508 6.069 3.075 200 HB2 ALA 29 1HB ALA 29 1.128 7.078 4.407 201 HB3 ALA 29 2HB ALA 29 -0.306 6.055 4.654 202 H GLY 30 H GLY 30 -0.877 8.185 0.948 203 HA2 GLY 30 1HA GLY 30 -0.174 9.821 -0.508 204 HA3 GLY 30 2HA GLY 30 0.395 10.770 0.868 205 H VAL 31 H VAL 31 1.715 7.585 0.707 206 HA VAL 31 HA VAL 31 4.334 8.746 0.140 207 HB VAL 31 HB VAL 31 3.934 5.772 0.314 208 HG11 VAL 31 1HG1 VAL 31 6.177 6.680 0.014 209 HG12 VAL 31 2HG1 VAL 31 5.982 7.697 1.459 210 HG13 VAL 31 3HG1 VAL 31 6.039 5.927 1.617 211 HG21 VAL 31 3HG2 VAL 31 4.011 5.934 2.835 212 HG22 VAL 31 1HG2 VAL 31 3.565 7.648 2.668 213 HG23 VAL 31 2HG2 VAL 31 2.472 6.363 2.084 214 H GLY 32 H GLY 32 5.479 8.417 -1.697 215 HA2 GLY 32 1HA GLY 32 4.126 7.556 -4.094 216 HA3 GLY 32 2HA GLY 32 5.882 7.826 -3.923 217 H LEU 33 H LEU 33 4.270 5.558 -5.143 218 HA LEU 33 HA LEU 33 4.702 3.237 -3.443 219 HB2 LEU 33 1HB LEU 33 2.976 3.391 -5.220 220 HB3 LEU 33 2HB LEU 33 4.244 3.549 -6.425 221 HG LEU 33 HG LEU 33 4.965 1.240 -5.997 222 HD11 LEU 33 1HD1 LEU 33 3.504 -0.252 -4.668 223 HD12 LEU 33 2HD1 LEU 33 2.585 1.162 -4.101 224 HD13 LEU 33 3HD1 LEU 33 4.297 0.968 -3.658 225 HD21 LEU 33 3HD2 LEU 33 3.307 1.784 -7.737 226 HD22 LEU 33 1HD2 LEU 33 1.988 1.591 -6.555 227 HD23 LEU 33 2HD2 LEU 33 2.980 0.195 -7.025 228 H ASP 34 H ASP 34 6.418 1.721 -3.618 229 HA ASP 34 HA ASP 34 8.642 2.526 -5.461 230 HB2 ASP 34 1HB ASP 34 8.821 3.056 -2.887 231 HB3 ASP 34 2HB ASP 34 9.171 1.342 -2.727 232 H HIS 35 H HIS 35 7.615 -0.084 -3.209 233 HA HIS 35 HA HIS 35 8.480 -2.021 -5.318 234 HB2 HIS 35 1HB HIS 35 8.473 -2.702 -2.392 235 HB3 HIS 35 2HB HIS 35 9.285 -3.528 -3.712 236 HD1 HIS 35 1HD HIS 35 10.514 -2.108 -0.949 237 HD2 HIS 35 2HD HIS 35 10.868 -0.817 -4.907 238 HE1 HIS 35 1HE HIS 35 12.536 -0.569 -1.037 239 H GLU 36 H GLU 36 7.326 -3.980 -5.536 240 HA GLU 36 HA GLU 36 4.553 -3.925 -4.429 241 HB2 GLU 36 1HB GLU 36 5.890 -5.760 -6.471 242 HB3 GLU 36 2HB GLU 36 4.211 -5.884 -5.929 243 HG2 GLU 36 1HG GLU 36 5.451 -3.571 -7.453 244 HG3 GLU 36 2HG GLU 36 4.333 -4.777 -8.101 245 H GLY 37 H GLY 37 3.980 -5.563 -2.925 246 HA2 GLY 37 1HA GLY 37 4.408 -7.482 -1.619 247 HA3 GLY 37 2HA GLY 37 6.092 -7.507 -2.175 248 H GLU 38 H GLU 38 5.847 -7.888 0.403 249 HA GLU 38 HA GLU 38 5.652 -5.445 1.943 250 HB2 GLU 38 1HB GLU 38 6.676 -8.198 2.710 251 HB3 GLU 38 2HB GLU 38 6.297 -6.890 3.834 252 HG2 GLU 38 1HG GLU 38 3.929 -6.949 3.033 253 HG3 GLU 38 2HG GLU 38 4.333 -8.356 2.041 254 H CYS 39 H CYS 39 7.220 -4.628 3.371 255 HA CYS 39 HA CYS 39 10.104 -5.095 2.705 256 HB2 CYS 39 1HB CYS 39 8.613 -2.522 3.385 257 HB3 CYS 39 2HB CYS 39 10.347 -2.696 3.638 258 H LEU 40 H LEU 40 11.345 -4.351 4.794 259 HA LEU 40 HA LEU 40 9.970 -5.499 7.163 260 HB2 LEU 40 1HB LEU 40 12.855 -4.755 6.542 261 HB3 LEU 40 2HB LEU 40 12.301 -5.126 8.165 262 HG LEU 40 HG LEU 40 11.671 -7.417 7.427 263 HD11 LEU 40 1HD1 LEU 40 13.079 -6.644 4.838 264 HD12 LEU 40 2HD1 LEU 40 11.389 -7.169 5.024 265 HD13 LEU 40 3HD1 LEU 40 12.706 -8.312 5.335 266 HD21 LEU 40 3HD2 LEU 40 13.992 -8.229 7.371 267 HD22 LEU 40 1HD2 LEU 40 13.803 -6.907 8.538 268 HD23 LEU 40 2HD2 LEU 40 14.563 -6.594 6.959 Start of MODEL 15 1 H1 GLU 1 1H GLU 1 -15.489 9.749 -7.303 2 H2 GLU 1 2H GLU 1 -15.209 9.492 -5.698 3 H3 GLU 1 3H GLU 1 -15.663 8.235 -6.671 4 HA GLU 1 HA GLU 1 -17.331 10.597 -6.111 5 HB2 GLU 1 1HB GLU 1 -18.915 9.772 -7.484 6 HB3 GLU 1 2HB GLU 1 -17.533 9.027 -8.269 7 HG2 GLU 1 1HG GLU 1 -19.373 7.601 -6.274 8 HG3 GLU 1 2HG GLU 1 -19.522 7.513 -8.030 9 H ALA 2 H ALA 2 -16.304 7.371 -5.042 10 HA ALA 2 HA ALA 2 -17.497 7.865 -2.413 11 HB1 ALA 2 3HB ALA 2 -18.273 5.424 -4.116 12 HB2 ALA 2 1HB ALA 2 -18.690 5.672 -2.405 13 HB3 ALA 2 2HB ALA 2 -19.386 6.736 -3.646 14 H ALA 3 H ALA 3 -16.686 5.760 -1.098 15 HA ALA 3 HA ALA 3 -13.871 5.365 -1.747 16 HB1 ALA 3 3HB ALA 3 -14.684 5.375 0.615 17 HB2 ALA 3 1HB ALA 3 -15.689 3.944 0.267 18 HB3 ALA 3 2HB ALA 3 -13.917 3.824 0.202 19 H VAL 4 H VAL 4 -13.031 3.696 -2.940 20 HA VAL 4 HA VAL 4 -14.936 1.588 -3.886 21 HB VAL 4 HB VAL 4 -13.727 1.641 -6.074 22 HG11 VAL 4 1HG1 VAL 4 -14.864 4.365 -5.310 23 HG12 VAL 4 2HG1 VAL 4 -14.773 3.665 -6.940 24 HG13 VAL 4 3HG1 VAL 4 -15.836 2.933 -5.717 25 HG21 VAL 4 3HG2 VAL 4 -12.384 4.178 -5.010 26 HG22 VAL 4 1HG2 VAL 4 -11.567 2.613 -5.262 27 HG23 VAL 4 2HG2 VAL 4 -12.231 3.502 -6.644 28 H CYS 5 H CYS 5 -12.276 2.016 -1.989 29 HA CYS 5 HA CYS 5 -10.602 -0.075 -3.141 30 HB2 CYS 5 1HB CYS 5 -10.505 1.307 -0.434 31 HB3 CYS 5 2HB CYS 5 -9.253 0.247 -1.095 32 H THR 6 H THR 6 -10.408 -2.162 -2.516 33 HA THR 6 HA THR 6 -12.446 -3.262 -0.679 34 HB THR 6 HB THR 6 -11.540 -5.421 -1.620 35 HG1 THR 6 1HG THR 6 -10.153 -5.094 -3.517 36 HG21 THR 6 1HG2 THR 6 -12.306 -3.414 -3.777 37 HG22 THR 6 2HG2 THR 6 -13.466 -4.247 -2.715 38 HG23 THR 6 3HG2 THR 6 -12.475 -5.181 -3.855 39 H THR 7 H THR 7 -11.615 -5.061 0.782 40 HA THR 7 HA THR 7 -9.174 -4.164 2.178 41 HB THR 7 HB THR 7 -9.887 -5.910 3.859 42 HG1 THR 7 1HG THR 7 -11.069 -7.384 2.841 43 HG21 THR 7 1HG2 THR 7 -12.154 -4.040 3.048 44 HG22 THR 7 2HG2 THR 7 -10.733 -3.553 4.004 45 HG23 THR 7 3HG2 THR 7 -11.876 -4.751 4.649 46 H GLU 8 H GLU 8 -9.112 -5.484 -0.507 47 HA GLU 8 HA GLU 8 -8.203 -8.182 -0.140 48 HB2 GLU 8 1HB GLU 8 -7.696 -8.217 -2.436 49 HB3 GLU 8 2HB GLU 8 -9.132 -7.205 -2.271 50 HG2 GLU 8 1HG GLU 8 -7.553 -5.209 -2.328 51 HG3 GLU 8 2HG GLU 8 -6.283 -6.335 -2.805 52 H TRP 9 H TRP 9 -6.286 -8.991 0.332 53 HA TRP 9 HA TRP 9 -4.174 -7.319 1.353 54 HB2 TRP 9 1HB TRP 9 -4.545 -9.596 2.187 55 HB3 TRP 9 2HB TRP 9 -4.276 -10.265 0.575 56 HD1 TRP 9 HD TRP 9 -1.916 -11.238 0.258 57 HE1 TRP 9 1HE TRP 9 0.386 -10.987 1.275 58 HE3 TRP 9 3HE TRP 9 -2.968 -7.345 3.407 59 HZ2 TRP 9 2HZ TRP 9 1.659 -9.282 3.164 60 HZ3 TRP 9 3HZ TRP 9 -1.106 -6.405 4.778 61 HH2 TRP 9 HH TRP 9 1.182 -7.380 4.667 62 H ASP 10 H ASP 10 -3.131 -5.991 0.010 63 HA ASP 10 HA ASP 10 -1.890 -7.138 -2.444 64 HB2 ASP 10 1HB ASP 10 -3.944 -5.907 -3.128 65 HB3 ASP 10 2HB ASP 10 -3.391 -4.499 -2.226 66 HA PRO 11 HA PRO 11 0.617 -4.746 0.579 67 HB2 PRO 11 1HB PRO 11 2.867 -6.343 0.670 68 HB3 PRO 11 2HB PRO 11 1.407 -6.605 1.672 69 HG2 PRO 11 1HG PRO 11 2.152 -7.929 -0.921 70 HG3 PRO 11 2HG PRO 11 1.603 -8.663 0.598 71 HD2 PRO 11 1HD PRO 11 -0.104 -8.233 -1.423 72 HD3 PRO 11 2HD PRO 11 -0.599 -7.946 0.286 73 H VAL 12 H VAL 12 1.922 -3.150 0.158 74 HA VAL 12 HA VAL 12 3.827 -3.324 -2.116 75 HB VAL 12 HB VAL 12 3.206 -0.979 -2.785 76 HG11 VAL 12 1HG1 VAL 12 0.874 -2.932 -3.046 77 HG12 VAL 12 2HG1 VAL 12 1.241 -1.564 -4.117 78 HG13 VAL 12 3HG1 VAL 12 2.340 -2.954 -4.050 79 HG21 VAL 12 3HG2 VAL 12 2.062 -0.315 -0.673 80 HG22 VAL 12 1HG2 VAL 12 1.057 -0.025 -2.103 81 HG23 VAL 12 2HG2 VAL 12 0.724 -1.424 -1.059 82 H CYS 13 H CYS 13 5.527 -1.678 -1.833 83 HA CYS 13 HA CYS 13 5.808 -0.925 1.059 84 HB2 CYS 13 1HB CYS 13 7.361 -2.719 0.180 85 HB3 CYS 13 2HB CYS 13 7.979 -1.523 -0.963 86 H GLY 14 H GLY 14 5.783 1.227 1.373 87 HA2 GLY 14 1HA GLY 14 5.864 3.010 -0.947 88 HA3 GLY 14 2HA GLY 14 5.671 3.483 0.751 89 H LYS 15 H LYS 15 7.298 5.017 -0.855 90 HA LYS 15 HA LYS 15 10.053 4.185 -0.810 91 HB2 LYS 15 1HB LYS 15 8.845 6.964 -0.934 92 HB3 LYS 15 2HB LYS 15 10.555 6.584 -1.175 93 HG2 LYS 15 1HG LYS 15 9.832 5.025 -3.056 94 HG3 LYS 15 2HG LYS 15 8.222 5.709 -2.895 95 HD2 LYS 15 1HD LYS 15 9.111 6.987 -4.604 96 HD3 LYS 15 2HD LYS 15 9.411 8.007 -3.185 97 HE2 LYS 15 1HE LYS 15 11.428 7.990 -4.501 98 HE3 LYS 15 2HE LYS 15 11.741 6.995 -3.065 99 HZ1 LYS 15 3HZ LYS 15 11.408 5.018 -4.387 100 HZ2 LYS 15 1HZ LYS 15 12.520 5.966 -5.146 101 HZ3 LYS 15 2HZ LYS 15 10.973 5.898 -5.714 102 H ASP 16 H ASP 16 8.058 5.154 1.764 103 HA ASP 16 HA ASP 16 10.236 6.108 3.475 104 HB2 ASP 16 1HB ASP 16 7.379 5.235 4.063 105 HB3 ASP 16 2HB ASP 16 8.517 5.775 5.307 106 H GLY 17 H GLY 17 9.617 3.150 2.118 107 HA2 GLY 17 1HA GLY 17 10.714 1.167 2.529 108 HA3 GLY 17 2HA GLY 17 11.341 1.838 4.038 109 H LYS 18 H LYS 18 7.881 1.973 3.653 110 HA LYS 18 HA LYS 18 7.693 -0.345 5.534 111 HB2 LYS 18 1HB LYS 18 6.001 2.176 5.590 112 HB3 LYS 18 2HB LYS 18 5.924 0.830 6.731 113 HG2 LYS 18 1HG LYS 18 8.269 2.752 6.380 114 HG3 LYS 18 2HG LYS 18 7.109 2.765 7.708 115 HD2 LYS 18 1HD LYS 18 8.223 1.140 8.843 116 HD3 LYS 18 2HD LYS 18 8.404 0.134 7.405 117 HE2 LYS 18 1HE LYS 18 10.193 1.993 6.728 118 HE3 LYS 18 2HE LYS 18 10.249 2.243 8.485 119 HZ1 LYS 18 3HZ LYS 18 11.860 0.587 7.822 120 HZ2 LYS 18 1HZ LYS 18 10.721 -0.318 7.041 121 HZ3 LYS 18 2HZ LYS 18 10.674 -0.182 8.675 122 H THR 19 H THR 19 5.924 -1.641 5.502 123 HA THR 19 HA THR 19 4.672 -1.954 2.903 124 HB THR 19 HB THR 19 4.208 -3.442 5.535 125 HG1 THR 19 1HG THR 19 6.087 -4.266 5.058 126 HG21 THR 19 1HG2 THR 19 3.487 -4.151 2.655 127 HG22 THR 19 2HG2 THR 19 2.352 -3.867 3.998 128 HG23 THR 19 3HG2 THR 19 3.418 -5.280 4.028 129 H TYR 20 H TYR 20 2.683 -1.487 2.270 130 HA TYR 20 HA TYR 20 0.687 -0.628 4.340 131 HB2 TYR 20 1HB TYR 20 1.081 0.242 1.465 132 HB3 TYR 20 2HB TYR 20 -0.420 0.518 2.367 133 HD1 TYR 20 2HD TYR 20 3.246 1.313 2.322 134 HD2 TYR 20 1HD TYR 20 -0.590 2.212 4.046 135 HE1 TYR 20 2HE TYR 20 4.215 3.324 3.421 136 HE2 TYR 20 1HE TYR 20 0.394 4.218 5.158 137 HH TYR 20 HH TYR 20 2.272 5.490 5.481 138 H SER 21 H SER 21 -1.205 -1.779 4.335 139 HA SER 21 HA SER 21 -0.980 -4.451 3.486 140 HB2 SER 21 1HB SER 21 -3.489 -4.504 4.063 141 HB3 SER 21 2HB SER 21 -2.359 -3.996 5.339 142 HG SER 21 HG SER 21 -4.047 -2.537 5.275 143 H ASN 22 H ASN 22 -3.207 -1.949 2.160 144 HA ASN 22 HA ASN 22 -2.989 -3.424 -0.409 145 HB2 ASN 22 1HB ASN 22 -5.123 -2.466 -1.151 146 HB3 ASN 22 2HB ASN 22 -5.296 -3.537 0.236 147 HD21 ASN 22 2HD2 ASN 22 -7.349 -2.516 0.596 148 HD22 ASN 22 1HD2 ASN 22 -7.390 -0.972 1.415 149 H LEU 23 H LEU 23 -3.069 -1.990 -2.351 150 HA LEU 23 HA LEU 23 -1.159 0.133 -2.206 151 HB2 LEU 23 1HB LEU 23 -1.646 -1.191 -4.222 152 HB3 LEU 23 2HB LEU 23 -3.280 -0.540 -4.271 153 HG LEU 23 HG LEU 23 -2.381 1.705 -4.775 154 HD11 LEU 23 1HD1 LEU 23 0.312 0.301 -4.910 155 HD12 LEU 23 2HD1 LEU 23 -0.167 1.532 -3.721 156 HD13 LEU 23 3HD1 LEU 23 -0.022 1.967 -5.432 157 HD21 LEU 23 3HD2 LEU 23 -3.042 0.165 -6.571 158 HD22 LEU 23 1HD2 LEU 23 -1.398 -0.516 -6.609 159 HD23 LEU 23 2HD2 LEU 23 -1.677 1.180 -7.076 160 H CYS 24 H CYS 24 -4.632 0.066 -1.696 161 HA CYS 24 HA CYS 24 -5.178 2.810 -2.230 162 HB2 CYS 24 1HB CYS 24 -6.863 0.972 -1.915 163 HB3 CYS 24 2HB CYS 24 -6.531 1.027 -0.181 164 H TRP 25 H TRP 25 -4.244 1.149 0.865 165 HA TRP 25 HA TRP 25 -4.307 3.609 2.353 166 HB2 TRP 25 1HB TRP 25 -2.902 0.971 2.876 167 HB3 TRP 25 2HB TRP 25 -2.882 2.343 3.997 168 HD1 TRP 25 HD TRP 25 -4.738 -0.721 3.547 169 HE1 TRP 25 1HE TRP 25 -7.036 -0.701 4.635 170 HE3 TRP 25 3HE TRP 25 -5.108 4.324 4.306 171 HZ2 TRP 25 2HZ TRP 25 -8.835 1.252 5.677 172 HZ3 TRP 25 3HZ TRP 25 -7.186 5.226 5.371 173 HH2 TRP 25 HH TRP 25 -9.031 3.688 6.045 174 H LEU 26 H LEU 26 -1.822 2.100 0.336 175 HA LEU 26 HA LEU 26 0.352 3.762 1.215 176 HB2 LEU 26 1HB LEU 26 0.589 1.746 -0.188 177 HB3 LEU 26 2HB LEU 26 -0.253 2.527 -1.492 178 HG LEU 26 HG LEU 26 2.266 2.211 -1.648 179 HD11 LEU 26 1HD1 LEU 26 0.897 3.542 -3.225 180 HD12 LEU 26 2HD1 LEU 26 2.532 4.194 -3.004 181 HD13 LEU 26 3HD1 LEU 26 1.156 4.977 -2.207 182 HD21 LEU 26 3HD2 LEU 26 2.872 3.114 0.528 183 HD22 LEU 26 1HD2 LEU 26 2.264 4.712 0.038 184 HD23 LEU 26 2HD2 LEU 26 3.650 3.997 -0.802 185 H ASN 27 H ASN 27 -2.144 4.127 -1.332 186 HA ASN 27 HA ASN 27 -1.285 6.686 -2.258 187 HB2 ASN 27 1HB ASN 27 -2.896 5.170 -3.433 188 HB3 ASN 27 2HB ASN 27 -4.109 5.553 -2.204 189 HD21 ASN 27 2HD2 ASN 27 -5.306 7.384 -2.377 190 HD22 ASN 27 1HD2 ASN 27 -5.066 8.561 -3.646 191 H GLU 28 H GLU 28 -3.659 5.777 0.290 192 HA GLU 28 HA GLU 28 -4.460 8.503 0.757 193 HB2 GLU 28 1HB GLU 28 -4.613 6.093 2.607 194 HB3 GLU 28 2HB GLU 28 -5.402 7.650 2.881 195 HG2 GLU 28 1HG GLU 28 -6.003 5.639 0.709 196 HG3 GLU 28 2HG GLU 28 -7.062 6.170 2.010 197 H ALA 29 H ALA 29 -1.735 6.608 1.915 198 HA ALA 29 HA ALA 29 -1.130 8.472 4.083 199 HB1 ALA 29 3HB ALA 29 0.467 6.245 2.773 200 HB2 ALA 29 1HB ALA 29 0.982 7.164 4.210 201 HB3 ALA 29 2HB ALA 29 -0.478 6.148 4.276 202 H GLY 30 H GLY 30 -0.698 8.441 0.665 203 HA2 GLY 30 1HA GLY 30 0.124 10.153 -0.640 204 HA3 GLY 30 2HA GLY 30 0.598 11.021 0.824 205 H VAL 31 H VAL 31 1.819 7.784 0.473 206 HA VAL 31 HA VAL 31 4.518 8.940 0.039 207 HB VAL 31 HB VAL 31 4.183 5.995 0.432 208 HG11 VAL 31 1HG1 VAL 31 6.046 8.058 1.661 209 HG12 VAL 31 2HG1 VAL 31 6.174 6.293 1.835 210 HG13 VAL 31 3HG1 VAL 31 6.396 7.039 0.242 211 HG21 VAL 31 3HG2 VAL 31 4.034 6.279 2.931 212 HG22 VAL 31 1HG2 VAL 31 3.569 7.974 2.650 213 HG23 VAL 31 2HG2 VAL 31 2.550 6.641 2.042 214 H GLY 32 H GLY 32 5.724 8.393 -1.747 215 HA2 GLY 32 1HA GLY 32 4.349 7.314 -4.059 216 HA3 GLY 32 2HA GLY 32 6.097 7.636 -3.925 217 H LEU 33 H LEU 33 4.856 5.257 -5.084 218 HA LEU 33 HA LEU 33 5.284 3.087 -3.144 219 HB2 LEU 33 1HB LEU 33 3.572 2.950 -4.928 220 HB3 LEU 33 2HB LEU 33 4.825 3.093 -6.155 221 HG LEU 33 HG LEU 33 5.170 0.838 -4.247 222 HD11 LEU 33 1HD1 LEU 33 2.740 0.827 -4.521 223 HD12 LEU 33 2HD1 LEU 33 3.476 -0.544 -5.372 224 HD13 LEU 33 3HD1 LEU 33 2.921 0.876 -6.292 225 HD21 LEU 33 3HD2 LEU 33 6.641 1.172 -6.239 226 HD22 LEU 33 1HD2 LEU 33 5.224 0.999 -7.297 227 HD23 LEU 33 2HD2 LEU 33 5.770 -0.370 -6.300 228 H ASP 34 H ASP 34 7.119 1.779 -3.051 229 HA ASP 34 HA ASP 34 9.373 2.562 -4.881 230 HB2 ASP 34 1HB ASP 34 9.504 2.862 -2.268 231 HB3 ASP 34 2HB ASP 34 9.807 1.129 -2.265 232 H HIS 35 H HIS 35 8.157 -0.196 -2.890 233 HA HIS 35 HA HIS 35 8.914 -1.985 -5.174 234 HB2 HIS 35 1HB HIS 35 8.464 -2.964 -2.357 235 HB3 HIS 35 2HB HIS 35 9.296 -3.777 -3.677 236 HD1 HIS 35 1HD HIS 35 10.513 -3.187 -0.749 237 HD2 HIS 35 2HD HIS 35 11.304 -1.011 -4.231 238 HE1 HIS 35 1HE HIS 35 12.703 -1.954 -0.362 239 H GLU 36 H GLU 36 7.470 -3.733 -5.650 240 HA GLU 36 HA GLU 36 4.705 -3.424 -4.533 241 HB2 GLU 36 1HB GLU 36 5.786 -5.114 -6.834 242 HB3 GLU 36 2HB GLU 36 4.133 -5.196 -6.209 243 HG2 GLU 36 1HG GLU 36 3.823 -2.792 -6.803 244 HG3 GLU 36 2HG GLU 36 5.438 -2.789 -7.528 245 H GLY 37 H GLY 37 3.971 -5.301 -3.297 246 HA2 GLY 37 1HA GLY 37 4.368 -7.312 -2.126 247 HA3 GLY 37 2HA GLY 37 6.076 -7.279 -2.610 248 H GLU 38 H GLU 38 5.445 -7.769 -0.006 249 HA GLU 38 HA GLU 38 5.401 -5.294 1.544 250 HB2 GLU 38 1HB GLU 38 5.803 -7.064 3.444 251 HB3 GLU 38 2HB GLU 38 4.231 -6.915 2.663 252 HG2 GLU 38 1HG GLU 38 4.584 -8.873 1.344 253 HG3 GLU 38 2HG GLU 38 6.283 -8.946 1.803 254 H CYS 39 H CYS 39 6.926 -4.892 3.282 255 HA CYS 39 HA CYS 39 9.714 -5.816 2.917 256 HB2 CYS 39 1HB CYS 39 10.513 -3.465 2.848 257 HB3 CYS 39 2HB CYS 39 9.542 -3.872 1.426 258 H LEU 40 H LEU 40 10.915 -4.243 4.814 259 HA LEU 40 HA LEU 40 9.132 -4.499 7.198 260 HB2 LEU 40 1HB LEU 40 10.943 -6.212 7.023 261 HB3 LEU 40 2HB LEU 40 12.137 -4.931 7.008 262 HG LEU 40 HG LEU 40 11.865 -6.238 9.142 263 HD11 LEU 40 1HD1 LEU 40 11.448 -3.254 9.475 264 HD12 LEU 40 2HD1 LEU 40 12.990 -4.019 9.033 265 HD13 LEU 40 3HD1 LEU 40 12.242 -4.371 10.604 266 HD21 LEU 40 3HD2 LEU 40 9.359 -4.558 9.506 267 HD22 LEU 40 1HD2 LEU 40 10.060 -5.717 10.659 268 HD23 LEU 40 2HD2 LEU 40 9.373 -6.298 9.128 Start of MODEL 16 1 H1 GLU 1 1H GLU 1 -12.727 10.834 -2.802 2 H2 GLU 1 2H GLU 1 -13.268 9.323 -2.429 3 H3 GLU 1 3H GLU 1 -13.127 10.465 -1.241 4 HA GLU 1 HA GLU 1 -10.725 10.521 -1.531 5 HB2 GLU 1 1HB GLU 1 -12.340 8.337 -0.498 6 HB3 GLU 1 2HB GLU 1 -10.807 7.714 -1.107 7 HG2 GLU 1 1HG GLU 1 -10.491 8.177 1.207 8 HG3 GLU 1 2HG GLU 1 -9.623 9.436 0.315 9 H ALA 2 H ALA 2 -8.815 9.408 -2.460 10 HA ALA 2 HA ALA 2 -9.304 8.757 -5.273 11 HB1 ALA 2 3HB ALA 2 -6.744 8.864 -3.616 12 HB2 ALA 2 1HB ALA 2 -6.826 8.654 -5.381 13 HB3 ALA 2 2HB ALA 2 -7.392 10.169 -4.641 14 H ALA 3 H ALA 3 -9.187 7.037 -2.341 15 HA ALA 3 HA ALA 3 -8.026 4.590 -3.298 16 HB1 ALA 3 3HB ALA 3 -8.073 5.172 -0.897 17 HB2 ALA 3 1HB ALA 3 -9.854 5.138 -0.913 18 HB3 ALA 3 2HB ALA 3 -8.937 3.643 -1.193 19 H VAL 4 H VAL 4 -8.963 3.827 -5.107 20 HA VAL 4 HA VAL 4 -11.888 3.211 -5.092 21 HB VAL 4 HB VAL 4 -11.582 2.833 -7.546 22 HG11 VAL 4 1HG1 VAL 4 -12.264 5.062 -6.679 23 HG12 VAL 4 2HG1 VAL 4 -10.556 5.560 -6.637 24 HG13 VAL 4 3HG1 VAL 4 -11.336 5.182 -8.189 25 HG21 VAL 4 3HG2 VAL 4 -9.496 3.478 -8.677 26 HG22 VAL 4 1HG2 VAL 4 -8.737 3.908 -7.131 27 HG23 VAL 4 2HG2 VAL 4 -9.143 2.208 -7.492 28 H CYS 5 H CYS 5 -9.085 1.963 -4.122 29 HA CYS 5 HA CYS 5 -9.145 -0.686 -5.351 30 HB2 CYS 5 1HB CYS 5 -7.317 -1.037 -3.574 31 HB3 CYS 5 2HB CYS 5 -7.001 0.187 -4.821 32 H THR 6 H THR 6 -9.285 -2.650 -4.064 33 HA THR 6 HA THR 6 -11.514 -2.547 -2.160 34 HB THR 6 HB THR 6 -11.241 -5.056 -2.312 35 HG1 THR 6 1HG THR 6 -9.774 -5.738 -4.019 36 HG21 THR 6 1HG2 THR 6 -12.721 -3.816 -3.904 37 HG22 THR 6 2HG2 THR 6 -12.003 -5.279 -4.612 38 HG23 THR 6 3HG2 THR 6 -11.345 -3.681 -5.027 39 H THR 7 H THR 7 -11.307 -4.026 -0.186 40 HA THR 7 HA THR 7 -8.903 -3.262 1.280 41 HB THR 7 HB THR 7 -10.144 -4.354 3.215 42 HG1 THR 7 1HG THR 7 -12.236 -5.066 2.774 43 HG21 THR 7 1HG2 THR 7 -10.442 -1.922 2.656 44 HG22 THR 7 2HG2 THR 7 -11.885 -2.663 3.381 45 HG23 THR 7 3HG2 THR 7 -11.828 -2.367 1.631 46 H GLU 8 H GLU 8 -9.142 -5.375 -0.838 47 HA GLU 8 HA GLU 8 -8.446 -7.920 0.295 48 HB2 GLU 8 1HB GLU 8 -8.031 -6.675 -2.433 49 HB3 GLU 8 2HB GLU 8 -7.433 -8.291 -2.033 50 HG2 GLU 8 1HG GLU 8 -9.652 -9.089 -1.573 51 HG3 GLU 8 2HG GLU 8 -10.319 -7.464 -1.738 52 H TRP 9 H TRP 9 -6.616 -8.677 1.054 53 HA TRP 9 HA TRP 9 -4.376 -7.121 1.783 54 HB2 TRP 9 1HB TRP 9 -4.711 -9.307 2.751 55 HB3 TRP 9 2HB TRP 9 -4.710 -10.082 1.165 56 HD1 TRP 9 HD TRP 9 -2.432 -11.089 0.379 57 HE1 TRP 9 1HE TRP 9 -0.031 -11.110 1.169 58 HE3 TRP 9 3HE TRP 9 -2.855 -7.476 3.971 59 HZ2 TRP 9 2HZ TRP 9 1.564 -9.693 3.065 60 HZ3 TRP 9 3HZ TRP 9 -0.794 -6.807 5.213 61 HH2 TRP 9 HH TRP 9 1.389 -7.918 4.769 62 H ASP 10 H ASP 10 -3.249 -5.911 0.473 63 HA ASP 10 HA ASP 10 -2.184 -7.077 -2.067 64 HB2 ASP 10 1HB ASP 10 -4.249 -5.715 -2.539 65 HB3 ASP 10 2HB ASP 10 -3.482 -4.334 -1.756 66 HA PRO 11 HA PRO 11 0.602 -4.945 0.927 67 HB2 PRO 11 1HB PRO 11 2.788 -6.608 0.626 68 HB3 PRO 11 2HB PRO 11 1.461 -6.880 1.792 69 HG2 PRO 11 1HG PRO 11 1.820 -8.076 -0.945 70 HG3 PRO 11 2HG PRO 11 1.412 -8.875 0.589 71 HD2 PRO 11 1HD PRO 11 -0.485 -8.264 -1.176 72 HD3 PRO 11 2HD PRO 11 -0.756 -8.013 0.592 73 H VAL 12 H VAL 12 1.825 -3.320 0.492 74 HA VAL 12 HA VAL 12 3.478 -3.262 -1.977 75 HB VAL 12 HB VAL 12 2.643 -0.869 -2.332 76 HG11 VAL 12 1HG1 VAL 12 0.721 -1.527 -3.686 77 HG12 VAL 12 2HG1 VAL 12 1.991 -2.759 -3.814 78 HG13 VAL 12 3HG1 VAL 12 0.569 -3.052 -2.787 79 HG21 VAL 12 3HG2 VAL 12 0.279 -1.806 -0.647 80 HG22 VAL 12 1HG2 VAL 12 1.501 -0.620 -0.130 81 HG23 VAL 12 2HG2 VAL 12 0.437 -0.257 -1.499 82 H CYS 13 H CYS 13 5.136 -1.628 -1.804 83 HA CYS 13 HA CYS 13 5.612 -0.778 1.030 84 HB2 CYS 13 1HB CYS 13 6.925 -2.778 0.296 85 HB3 CYS 13 2HB CYS 13 7.621 -1.792 -0.985 86 H GLY 14 H GLY 14 5.814 1.338 1.229 87 HA2 GLY 14 1HA GLY 14 5.790 2.985 -1.176 88 HA3 GLY 14 2HA GLY 14 5.725 3.545 0.499 89 H LYS 15 H LYS 15 7.143 5.096 -1.056 90 HA LYS 15 HA LYS 15 9.914 4.376 -1.400 91 HB2 LYS 15 1HB LYS 15 8.531 7.069 -1.173 92 HB3 LYS 15 2HB LYS 15 10.239 6.863 -1.572 93 HG2 LYS 15 1HG LYS 15 9.564 5.465 -3.540 94 HG3 LYS 15 2HG LYS 15 7.883 5.855 -3.188 95 HD2 LYS 15 1HD LYS 15 8.500 8.299 -3.376 96 HD3 LYS 15 2HD LYS 15 10.087 7.774 -3.970 97 HE2 LYS 15 1HE LYS 15 7.367 7.219 -5.233 98 HE3 LYS 15 2HE LYS 15 8.628 8.289 -5.862 99 HZ1 LYS 15 3HZ LYS 15 8.751 6.276 -7.060 100 HZ2 LYS 15 1HZ LYS 15 8.675 5.334 -5.711 101 HZ3 LYS 15 2HZ LYS 15 10.035 6.225 -6.027 102 H ASP 16 H ASP 16 8.102 5.373 1.360 103 HA ASP 16 HA ASP 16 10.342 6.237 2.977 104 HB2 ASP 16 1HB ASP 16 7.566 5.194 3.679 105 HB3 ASP 16 2HB ASP 16 8.717 5.828 4.864 106 H GLY 17 H GLY 17 9.503 3.185 1.751 107 HA2 GLY 17 1HA GLY 17 10.429 1.107 2.282 108 HA3 GLY 17 2HA GLY 17 11.112 1.781 3.773 109 H LYS 18 H LYS 18 8.114 2.897 3.905 110 HA LYS 18 HA LYS 18 7.247 0.997 5.887 111 HB2 LYS 18 1HB LYS 18 5.799 3.266 4.478 112 HB3 LYS 18 2HB LYS 18 5.136 2.372 5.852 113 HG2 LYS 18 1HG LYS 18 6.847 3.217 7.327 114 HG3 LYS 18 2HG LYS 18 7.755 3.901 5.966 115 HD2 LYS 18 1HD LYS 18 5.815 5.386 5.459 116 HD3 LYS 18 2HD LYS 18 5.014 4.802 6.931 117 HE2 LYS 18 1HE LYS 18 6.687 5.776 8.337 118 HE3 LYS 18 2HE LYS 18 7.804 5.999 6.972 119 HZ1 LYS 18 3HZ LYS 18 6.715 8.077 7.606 120 HZ2 LYS 18 1HZ LYS 18 5.231 7.441 7.262 121 HZ3 LYS 18 2HZ LYS 18 6.342 7.657 6.053 122 H THR 19 H THR 19 6.180 -0.818 5.660 123 HA THR 19 HA THR 19 5.000 -1.602 3.086 124 HB THR 19 HB THR 19 5.177 -3.004 5.799 125 HG1 THR 19 1HG THR 19 6.878 -4.084 4.865 126 HG21 THR 19 1HG2 THR 19 4.255 -4.017 3.086 127 HG22 THR 19 2HG2 THR 19 3.287 -3.909 4.576 128 HG23 THR 19 3HG2 THR 19 4.637 -5.052 4.485 129 H TYR 20 H TYR 20 2.887 -1.472 2.597 130 HA TYR 20 HA TYR 20 0.973 -0.898 4.832 131 HB2 TYR 20 1HB TYR 20 0.956 0.011 1.946 132 HB3 TYR 20 2HB TYR 20 -0.431 0.156 3.032 133 HD1 TYR 20 1HD TYR 20 -0.386 1.698 4.955 134 HD2 TYR 20 2HD TYR 20 2.964 1.419 2.278 135 HE1 TYR 20 1HE TYR 20 0.548 3.811 5.898 136 HE2 TYR 20 2HE TYR 20 3.885 3.535 3.215 137 HH TYR 20 HH TYR 20 3.548 5.280 4.673 138 H SER 21 H SER 21 -0.867 -2.140 4.929 139 HA SER 21 HA SER 21 -0.569 -4.798 3.977 140 HB2 SER 21 1HB SER 21 -2.976 -5.004 4.851 141 HB3 SER 21 2HB SER 21 -1.735 -4.464 6.005 142 HG SER 21 HG SER 21 -3.470 -3.093 6.201 143 H ASN 22 H ASN 22 -3.100 -2.394 3.070 144 HA ASN 22 HA ASN 22 -3.143 -3.745 0.415 145 HB2 ASN 22 1HB ASN 22 -5.419 -2.833 0.049 146 HB3 ASN 22 2HB ASN 22 -5.320 -4.052 1.317 147 HD21 ASN 22 2HD2 ASN 22 -6.856 -3.557 2.721 148 HD22 ASN 22 1HD2 ASN 22 -7.071 -1.979 3.448 149 H LEU 23 H LEU 23 -3.641 -2.279 -1.398 150 HA LEU 23 HA LEU 23 -1.796 -0.123 -1.533 151 HB2 LEU 23 1HB LEU 23 -2.655 -1.437 -3.445 152 HB3 LEU 23 2HB LEU 23 -4.250 -0.737 -3.210 153 HG LEU 23 HG LEU 23 -3.348 1.498 -3.809 154 HD11 LEU 23 1HD1 LEU 23 -1.127 1.653 -4.889 155 HD12 LEU 23 2HD1 LEU 23 -0.795 -0.038 -4.449 156 HD13 LEU 23 3HD1 LEU 23 -0.985 1.197 -3.182 157 HD21 LEU 23 3HD2 LEU 23 -4.407 0.051 -5.482 158 HD22 LEU 23 1HD2 LEU 23 -2.842 -0.721 -5.828 159 HD23 LEU 23 2HD2 LEU 23 -3.096 1.000 -6.211 160 H CYS 24 H CYS 24 -5.171 -0.230 -0.480 161 HA CYS 24 HA CYS 24 -5.718 2.534 -0.914 162 HB2 CYS 24 1HB CYS 24 -6.928 0.780 1.235 163 HB3 CYS 24 2HB CYS 24 -7.638 2.209 0.477 164 H TRP 25 H TRP 25 -4.363 0.788 1.935 165 HA TRP 25 HA TRP 25 -4.267 3.171 3.556 166 HB2 TRP 25 1HB TRP 25 -2.712 0.569 3.651 167 HB3 TRP 25 2HB TRP 25 -2.467 1.892 4.801 168 HD1 TRP 25 HD TRP 25 -4.466 -1.145 4.465 169 HE1 TRP 25 1HE TRP 25 -6.395 -1.234 6.125 170 HE3 TRP 25 3HE TRP 25 -4.374 3.760 5.900 171 HZ2 TRP 25 2HZ TRP 25 -7.759 0.596 7.837 172 HZ3 TRP 25 3HZ TRP 25 -6.054 4.550 7.583 173 HH2 TRP 25 HH TRP 25 -7.729 2.965 8.535 174 H LEU 26 H LEU 26 -2.051 1.772 1.146 175 HA LEU 26 HA LEU 26 0.135 3.571 1.664 176 HB2 LEU 26 1HB LEU 26 0.295 1.512 0.332 177 HB3 LEU 26 2HB LEU 26 -0.766 2.171 -0.876 178 HG LEU 26 HG LEU 26 1.650 1.972 -1.468 179 HD11 LEU 26 1HD1 LEU 26 1.711 3.939 -2.820 180 HD12 LEU 26 2HD1 LEU 26 0.583 4.790 -1.753 181 HD13 LEU 26 3HD1 LEU 26 0.022 3.401 -2.717 182 HD21 LEU 26 3HD2 LEU 26 2.651 2.760 0.572 183 HD22 LEU 26 1HD2 LEU 26 1.952 4.375 0.321 184 HD23 LEU 26 2HD2 LEU 26 3.169 3.745 -0.807 185 H ASN 27 H ASN 27 -2.688 3.714 -0.530 186 HA ASN 27 HA ASN 27 -2.050 6.232 -1.706 187 HB2 ASN 27 1HB ASN 27 -3.697 4.675 -2.660 188 HB3 ASN 27 2HB ASN 27 -4.742 4.885 -1.248 189 HD21 ASN 27 2HD2 ASN 27 -3.119 6.829 -3.763 190 HD22 ASN 27 1HD2 ASN 27 -4.446 7.943 -3.962 191 H GLU 28 H GLU 28 -4.062 5.439 1.166 192 HA GLU 28 HA GLU 28 -4.883 8.169 1.586 193 HB2 GLU 28 1HB GLU 28 -4.722 5.767 3.436 194 HB3 GLU 28 2HB GLU 28 -5.372 7.329 3.936 195 HG2 GLU 28 1HG GLU 28 -6.474 5.584 1.703 196 HG3 GLU 28 2HG GLU 28 -7.169 5.775 3.317 197 H ALA 29 H ALA 29 -2.001 6.348 2.529 198 HA ALA 29 HA ALA 29 -1.146 8.351 4.467 199 HB1 ALA 29 3HB ALA 29 0.311 6.041 3.128 200 HB2 ALA 29 1HB ALA 29 0.962 7.032 4.457 201 HB3 ALA 29 2HB ALA 29 -0.479 6.021 4.719 202 H GLY 30 H GLY 30 -1.064 8.083 1.027 203 HA2 GLY 30 1HA GLY 30 -0.371 9.669 -0.487 204 HA3 GLY 30 2HA GLY 30 0.227 10.657 0.847 205 H VAL 31 H VAL 31 1.602 7.523 0.917 206 HA VAL 31 HA VAL 31 4.176 8.653 0.195 207 HB VAL 31 HB VAL 31 3.817 5.685 0.489 208 HG11 VAL 31 1HG1 VAL 31 5.861 7.652 1.580 209 HG12 VAL 31 2HG1 VAL 31 5.944 5.880 1.700 210 HG13 VAL 31 3HG1 VAL 31 6.040 6.665 0.111 211 HG21 VAL 31 3HG2 VAL 31 2.387 6.290 2.263 212 HG22 VAL 31 1HG2 VAL 31 3.959 5.965 3.003 213 HG23 VAL 31 2HG2 VAL 31 3.439 7.646 2.763 214 H GLY 32 H GLY 32 5.257 8.319 -1.654 215 HA2 GLY 32 1HA GLY 32 3.842 7.343 -3.980 216 HA3 GLY 32 2HA GLY 32 5.579 7.734 -3.897 217 H LEU 33 H LEU 33 4.198 5.359 -5.099 218 HA LEU 33 HA LEU 33 4.782 3.085 -3.388 219 HB2 LEU 33 1HB LEU 33 3.100 3.078 -5.227 220 HB3 LEU 33 2HB LEU 33 4.393 3.319 -6.397 221 HG LEU 33 HG LEU 33 5.326 1.087 -5.801 222 HD11 LEU 33 1HD1 LEU 33 2.809 0.876 -4.103 223 HD12 LEU 33 2HD1 LEU 33 4.489 0.842 -3.519 224 HD13 LEU 33 3HD1 LEU 33 3.878 -0.480 -4.524 225 HD21 LEU 33 3HD2 LEU 33 3.787 1.371 -7.702 226 HD22 LEU 33 1HD2 LEU 33 2.396 1.092 -6.627 227 HD23 LEU 33 2HD2 LEU 33 3.571 -0.210 -6.929 228 H ASP 34 H ASP 34 6.623 1.708 -3.452 229 HA ASP 34 HA ASP 34 8.810 2.590 -5.325 230 HB2 ASP 34 1HB ASP 34 9.148 3.143 -2.842 231 HB3 ASP 34 2HB ASP 34 9.294 1.409 -2.558 232 H HIS 35 H HIS 35 7.838 -0.119 -3.119 233 HA HIS 35 HA HIS 35 8.589 -1.945 -5.339 234 HB2 HIS 35 1HB HIS 35 8.438 -2.778 -2.484 235 HB3 HIS 35 2HB HIS 35 9.202 -3.608 -3.832 236 HD1 HIS 35 1HD HIS 35 11.283 -1.967 -4.963 237 HD2 HIS 35 2HD HIS 35 10.201 -1.413 -0.981 238 HE1 HIS 35 1HE HIS 35 13.206 -0.726 -3.857 239 H GLU 36 H GLU 36 7.195 -3.528 -6.021 240 HA GLU 36 HA GLU 36 4.421 -3.447 -4.974 241 HB2 GLU 36 1HB GLU 36 5.806 -5.170 -7.090 242 HB3 GLU 36 2HB GLU 36 4.092 -5.260 -6.676 243 HG2 GLU 36 1HG GLU 36 4.202 -3.978 -8.668 244 HG3 GLU 36 2HG GLU 36 3.900 -2.813 -7.373 245 H GLY 37 H GLY 37 3.725 -5.102 -3.528 246 HA2 GLY 37 1HA GLY 37 4.000 -7.106 -2.302 247 HA3 GLY 37 2HA GLY 37 5.692 -7.215 -2.836 248 H GLU 38 H GLU 38 5.230 -7.568 -0.206 249 HA GLU 38 HA GLU 38 5.364 -5.016 1.226 250 HB2 GLU 38 1HB GLU 38 5.814 -6.720 3.181 251 HB3 GLU 38 2HB GLU 38 4.199 -6.530 2.506 252 HG2 GLU 38 1HG GLU 38 4.387 -8.575 1.255 253 HG3 GLU 38 2HG GLU 38 6.091 -8.734 1.670 254 H CYS 39 H CYS 39 7.064 -4.529 2.758 255 HA CYS 39 HA CYS 39 9.760 -5.577 1.968 256 HB2 CYS 39 1HB CYS 39 8.901 -2.966 3.303 257 HB3 CYS 39 2HB CYS 39 10.569 -3.537 3.239 258 H LEU 40 H LEU 40 11.157 -5.952 3.859 259 HA LEU 40 HA LEU 40 9.740 -6.428 6.428 260 HB2 LEU 40 1HB LEU 40 11.570 -8.378 4.966 261 HB3 LEU 40 2HB LEU 40 10.984 -8.582 6.611 262 HG LEU 40 HG LEU 40 9.212 -8.569 4.138 263 HD11 LEU 40 1HD1 LEU 40 10.767 -10.471 4.155 264 HD12 LEU 40 2HD1 LEU 40 9.104 -11.004 4.469 265 HD13 LEU 40 3HD1 LEU 40 10.265 -10.881 5.812 266 HD21 LEU 40 3HD2 LEU 40 7.997 -7.910 6.158 267 HD22 LEU 40 1HD2 LEU 40 8.649 -9.310 7.039 268 HD23 LEU 40 2HD2 LEU 40 7.528 -9.551 5.677 Start of MODEL 17 1 H1 GLU 1 1H GLU 1 -19.708 4.244 -11.164 2 H2 GLU 1 2H GLU 1 -20.187 5.468 -10.163 3 H3 GLU 1 3H GLU 1 -18.615 5.366 -10.649 4 HA GLU 1 HA GLU 1 -20.014 3.424 -8.932 5 HB2 GLU 1 1HB GLU 1 -17.957 2.260 -8.676 6 HB3 GLU 1 2HB GLU 1 -18.247 2.420 -10.401 7 HG2 GLU 1 1HG GLU 1 -16.351 4.299 -8.901 8 HG3 GLU 1 2HG GLU 1 -15.828 2.734 -9.529 9 H ALA 2 H ALA 2 -19.218 3.402 -6.679 10 HA ALA 2 HA ALA 2 -18.037 6.018 -5.865 11 HB1 ALA 2 3HB ALA 2 -19.697 6.175 -4.053 12 HB2 ALA 2 1HB ALA 2 -20.513 6.135 -5.631 13 HB3 ALA 2 2HB ALA 2 -20.477 4.676 -4.607 14 H ALA 3 H ALA 3 -16.595 3.639 -6.151 15 HA ALA 3 HA ALA 3 -15.843 3.158 -3.330 16 HB1 ALA 3 3HB ALA 3 -17.259 1.207 -3.968 17 HB2 ALA 3 1HB ALA 3 -16.248 0.948 -5.414 18 HB3 ALA 3 2HB ALA 3 -15.555 0.728 -3.790 19 H VAL 4 H VAL 4 -13.646 3.126 -3.120 20 HA VAL 4 HA VAL 4 -12.034 3.270 -5.630 21 HB VAL 4 HB VAL 4 -10.634 5.026 -4.555 22 HG11 VAL 4 1HG1 VAL 4 -12.530 5.640 -6.060 23 HG12 VAL 4 2HG1 VAL 4 -13.583 5.809 -4.635 24 HG13 VAL 4 3HG1 VAL 4 -12.183 6.886 -4.843 25 HG21 VAL 4 3HG2 VAL 4 -11.101 4.490 -2.164 26 HG22 VAL 4 1HG2 VAL 4 -11.416 6.195 -2.523 27 HG23 VAL 4 2HG2 VAL 4 -12.776 5.066 -2.362 28 H CYS 5 H CYS 5 -12.402 1.799 -2.555 29 HA CYS 5 HA CYS 5 -9.534 0.970 -2.558 30 HB2 CYS 5 1HB CYS 5 -10.241 2.239 -0.563 31 HB3 CYS 5 2HB CYS 5 -11.563 1.095 -0.296 32 H THR 6 H THR 6 -9.024 -1.201 -2.592 33 HA THR 6 HA THR 6 -11.255 -3.147 -2.767 34 HB THR 6 HB THR 6 -9.314 -4.681 -3.359 35 HG1 THR 6 1HG THR 6 -7.359 -3.597 -3.913 36 HG21 THR 6 1HG2 THR 6 -10.696 -3.561 -5.118 37 HG22 THR 6 2HG2 THR 6 -9.018 -3.854 -5.623 38 HG23 THR 6 3HG2 THR 6 -9.522 -2.221 -5.129 39 H THR 7 H THR 7 -11.160 -5.032 -1.341 40 HA THR 7 HA THR 7 -9.748 -4.469 1.207 41 HB THR 7 HB THR 7 -11.332 -6.211 2.131 42 HG1 THR 7 1HG THR 7 -12.936 -6.953 0.770 43 HG21 THR 7 1HG2 THR 7 -12.742 -3.952 0.644 44 HG22 THR 7 2HG2 THR 7 -11.894 -3.765 2.199 45 HG23 THR 7 3HG2 THR 7 -13.324 -4.811 2.085 46 H GLU 8 H GLU 8 -8.969 -5.742 -1.416 47 HA GLU 8 HA GLU 8 -8.195 -8.466 -0.740 48 HB2 GLU 8 1HB GLU 8 -7.622 -6.619 -3.063 49 HB3 GLU 8 2HB GLU 8 -6.850 -8.208 -2.914 50 HG2 GLU 8 1HG GLU 8 -8.994 -9.323 -2.927 51 HG3 GLU 8 2HG GLU 8 -9.843 -7.778 -2.899 52 H TRP 9 H TRP 9 -6.400 -9.151 0.148 53 HA TRP 9 HA TRP 9 -4.417 -7.429 1.303 54 HB2 TRP 9 1HB TRP 9 -4.713 -9.660 2.176 55 HB3 TRP 9 2HB TRP 9 -4.478 -10.384 0.584 56 HD1 TRP 9 HD TRP 9 -2.097 -11.285 0.109 57 HE1 TRP 9 1HE TRP 9 0.202 -11.148 1.151 58 HE3 TRP 9 3HE TRP 9 -3.114 -7.643 3.556 59 HZ2 TRP 9 2HZ TRP 9 1.489 -9.622 3.184 60 HZ3 TRP 9 3HZ TRP 9 -1.245 -6.843 5.009 61 HH2 TRP 9 HH TRP 9 1.029 -7.835 4.828 62 H ASP 10 H ASP 10 -3.228 -6.108 0.107 63 HA ASP 10 HA ASP 10 -1.885 -7.172 -2.336 64 HB2 ASP 10 1HB ASP 10 -3.921 -5.928 -3.051 65 HB3 ASP 10 2HB ASP 10 -3.403 -4.535 -2.095 66 HA PRO 11 HA PRO 11 0.571 -4.859 0.785 67 HB2 PRO 11 1HB PRO 11 2.799 -6.472 0.847 68 HB3 PRO 11 2HB PRO 11 1.341 -6.760 1.843 69 HG2 PRO 11 1HG PRO 11 2.080 -8.013 -0.794 70 HG3 PRO 11 2HG PRO 11 1.536 -8.793 0.709 71 HD2 PRO 11 1HD PRO 11 -0.176 -8.293 -1.296 72 HD3 PRO 11 2HD PRO 11 -0.668 -8.057 0.422 73 H VAL 12 H VAL 12 1.918 -3.283 0.372 74 HA VAL 12 HA VAL 12 3.721 -3.398 -1.986 75 HB VAL 12 HB VAL 12 2.985 -1.055 -2.614 76 HG11 VAL 12 1HG1 VAL 12 1.000 -1.714 -3.892 77 HG12 VAL 12 2HG1 VAL 12 2.181 -3.040 -3.892 78 HG13 VAL 12 3HG1 VAL 12 0.751 -3.123 -2.839 79 HG21 VAL 12 3HG2 VAL 12 0.790 -0.231 -1.864 80 HG22 VAL 12 1HG2 VAL 12 0.583 -1.650 -0.817 81 HG23 VAL 12 2HG2 VAL 12 1.864 -0.461 -0.473 82 H CYS 13 H CYS 13 5.352 -1.635 -1.758 83 HA CYS 13 HA CYS 13 5.573 -0.723 1.087 84 HB2 CYS 13 1HB CYS 13 7.225 -2.569 -0.263 85 HB3 CYS 13 2HB CYS 13 8.122 -1.044 -0.223 86 H GLY 14 H GLY 14 5.826 1.418 1.294 87 HA2 GLY 14 1HA GLY 14 5.805 3.002 -1.155 88 HA3 GLY 14 2HA GLY 14 5.710 3.600 0.504 89 H LYS 15 H LYS 15 7.100 5.145 -1.063 90 HA LYS 15 HA LYS 15 9.934 4.478 -1.225 91 HB2 LYS 15 1HB LYS 15 8.526 7.176 -1.280 92 HB3 LYS 15 2HB LYS 15 10.235 6.905 -1.627 93 HG2 LYS 15 1HG LYS 15 9.501 5.347 -3.498 94 HG3 LYS 15 2HG LYS 15 7.861 5.915 -3.224 95 HD2 LYS 15 1HD LYS 15 8.657 7.234 -5.002 96 HD3 LYS 15 2HD LYS 15 8.746 8.284 -3.577 97 HE2 LYS 15 1HE LYS 15 10.787 8.538 -4.882 98 HE3 LYS 15 2HE LYS 15 11.185 7.716 -3.364 99 HZ1 LYS 15 3HZ LYS 15 10.790 6.368 -5.978 100 HZ2 LYS 15 1HZ LYS 15 11.182 5.608 -4.566 101 HZ3 LYS 15 2HZ LYS 15 12.248 6.657 -5.263 102 H ASP 16 H ASP 16 7.884 5.267 1.320 103 HA ASP 16 HA ASP 16 9.884 6.546 3.033 104 HB2 ASP 16 1HB ASP 16 8.114 6.456 4.724 105 HB3 ASP 16 2HB ASP 16 7.487 7.124 3.212 106 H GLY 17 H GLY 17 9.392 3.419 1.929 107 HA2 GLY 17 1HA GLY 17 10.518 1.508 2.590 108 HA3 GLY 17 2HA GLY 17 11.130 2.365 4.011 109 H LYS 18 H LYS 18 7.660 2.466 3.569 110 HA LYS 18 HA LYS 18 7.472 0.458 5.791 111 HB2 LYS 18 1HB LYS 18 5.504 2.649 5.069 112 HB3 LYS 18 2HB LYS 18 5.444 1.604 6.489 113 HG2 LYS 18 1HG LYS 18 7.594 3.674 5.901 114 HG3 LYS 18 2HG LYS 18 6.225 3.909 6.987 115 HD2 LYS 18 1HD LYS 18 7.300 2.937 8.688 116 HD3 LYS 18 2HD LYS 18 7.667 1.495 7.730 117 HE2 LYS 18 1HE LYS 18 9.725 2.607 8.542 118 HE3 LYS 18 2HE LYS 18 9.641 2.575 6.770 119 HZ1 LYS 18 3HZ LYS 18 10.334 4.738 7.721 120 HZ2 LYS 18 1HZ LYS 18 8.830 4.925 8.377 121 HZ3 LYS 18 2HZ LYS 18 9.023 4.844 6.736 122 H THR 19 H THR 19 6.061 -1.186 5.699 123 HA THR 19 HA THR 19 4.934 -1.885 3.077 124 HB THR 19 HB THR 19 4.973 -3.283 5.801 125 HG1 THR 19 1HG THR 19 6.893 -3.600 4.778 126 HG21 THR 19 1HG2 THR 19 3.710 -4.222 3.192 127 HG22 THR 19 2HG2 THR 19 2.865 -3.905 4.730 128 HG23 THR 19 3HG2 THR 19 4.013 -5.246 4.616 129 H TYR 20 H TYR 20 2.885 -1.588 2.486 130 HA TYR 20 HA TYR 20 0.905 -0.831 4.608 131 HB2 TYR 20 1HB TYR 20 1.122 -0.026 1.688 132 HB3 TYR 20 2HB TYR 20 -0.308 0.265 2.687 133 HD1 TYR 20 1HD TYR 20 -0.261 1.879 4.523 134 HD2 TYR 20 2HD TYR 20 3.226 1.244 2.094 135 HE1 TYR 20 1HE TYR 20 0.781 3.952 5.463 136 HE2 TYR 20 2HE TYR 20 4.265 3.312 3.042 137 HH TYR 20 HH TYR 20 4.080 5.009 4.606 138 H SER 21 H SER 21 -0.894 -2.120 4.711 139 HA SER 21 HA SER 21 -0.645 -4.734 3.682 140 HB2 SER 21 1HB SER 21 -3.205 -3.431 4.677 141 HB3 SER 21 2HB SER 21 -2.775 -5.155 4.723 142 HG SER 21 HG SER 21 -2.354 -4.266 6.733 143 H ASN 22 H ASN 22 -3.061 -2.239 2.800 144 HA ASN 22 HA ASN 22 -3.148 -3.509 0.129 145 HB2 ASN 22 1HB ASN 22 -5.494 -2.241 -0.018 146 HB3 ASN 22 2HB ASN 22 -5.334 -3.909 0.510 147 HD21 ASN 22 2HD2 ASN 22 -7.069 -1.374 1.108 148 HD22 ASN 22 1HD2 ASN 22 -7.289 -1.525 2.829 149 H LEU 23 H LEU 23 -3.468 -2.071 -1.657 150 HA LEU 23 HA LEU 23 -1.698 0.115 -1.675 151 HB2 LEU 23 1HB LEU 23 -2.584 -1.216 -3.622 152 HB3 LEU 23 2HB LEU 23 -4.104 -0.347 -3.465 153 HG LEU 23 HG LEU 23 -2.879 1.789 -3.964 154 HD11 LEU 23 1HD1 LEU 23 -0.642 1.618 -5.018 155 HD12 LEU 23 2HD1 LEU 23 -0.583 -0.111 -4.605 156 HD13 LEU 23 3HD1 LEU 23 -0.601 1.119 -3.320 157 HD21 LEU 23 3HD2 LEU 23 -4.118 0.554 -5.687 158 HD22 LEU 23 1HD2 LEU 23 -2.678 -0.435 -6.032 159 HD23 LEU 23 2HD2 LEU 23 -2.668 1.313 -6.373 160 H CYS 24 H CYS 24 -5.064 -0.008 -0.683 161 HA CYS 24 HA CYS 24 -5.762 2.713 -0.977 162 HB2 CYS 24 1HB CYS 24 -6.522 0.990 1.394 163 HB3 CYS 24 2HB CYS 24 -7.438 2.317 0.673 164 H TRP 25 H TRP 25 -4.012 1.050 1.700 165 HA TRP 25 HA TRP 25 -3.997 3.454 3.317 166 HB2 TRP 25 1HB TRP 25 -2.214 1.012 3.542 167 HB3 TRP 25 2HB TRP 25 -2.510 2.234 4.787 168 HD1 TRP 25 HD TRP 25 -3.462 -1.122 4.092 169 HE1 TRP 25 1HE TRP 25 -5.694 -1.831 5.057 170 HE3 TRP 25 3HE TRP 25 -5.270 3.547 5.121 171 HZ2 TRP 25 2HZ TRP 25 -8.001 -0.539 6.138 172 HZ3 TRP 25 3HZ TRP 25 -7.548 3.751 6.129 173 HH2 TRP 25 HH TRP 25 -8.893 1.711 6.633 174 H LEU 26 H LEU 26 -1.836 1.948 0.950 175 HA LEU 26 HA LEU 26 0.436 3.627 1.429 176 HB2 LEU 26 1HB LEU 26 0.441 1.574 0.064 177 HB3 LEU 26 2HB LEU 26 -0.596 2.323 -1.116 178 HG LEU 26 HG LEU 26 1.853 1.971 -1.678 179 HD11 LEU 26 1HD1 LEU 26 1.928 3.918 -3.099 180 HD12 LEU 26 2HD1 LEU 26 0.733 4.757 -2.096 181 HD13 LEU 26 3HD1 LEU 26 0.260 3.316 -3.022 182 HD21 LEU 26 3HD2 LEU 26 2.191 4.505 -0.059 183 HD22 LEU 26 1HD2 LEU 26 3.408 3.731 -1.090 184 HD23 LEU 26 2HD2 LEU 26 2.828 2.900 0.366 185 H ASN 27 H ASN 27 -2.401 3.950 -0.726 186 HA ASN 27 HA ASN 27 -1.671 6.477 -1.835 187 HB2 ASN 27 1HB ASN 27 -3.421 4.879 -2.701 188 HB3 ASN 27 2HB ASN 27 -4.468 5.385 -1.367 189 HD21 ASN 27 2HD2 ASN 27 -5.902 6.881 -1.890 190 HD22 ASN 27 1HD2 ASN 27 -5.689 8.096 -3.125 191 H GLU 28 H GLU 28 -3.616 5.634 1.055 192 HA GLU 28 HA GLU 28 -4.465 8.339 1.570 193 HB2 GLU 28 1HB GLU 28 -4.313 5.817 3.224 194 HB3 GLU 28 2HB GLU 28 -4.826 7.353 3.936 195 HG2 GLU 28 1HG GLU 28 -6.729 7.506 2.537 196 HG3 GLU 28 2HG GLU 28 -6.134 6.246 1.448 197 H ALA 29 H ALA 29 -1.568 6.499 2.464 198 HA ALA 29 HA ALA 29 -0.670 8.502 4.378 199 HB1 ALA 29 3HB ALA 29 0.049 6.202 4.619 200 HB2 ALA 29 1HB ALA 29 0.734 6.196 2.981 201 HB3 ALA 29 2HB ALA 29 1.467 7.208 4.249 202 H GLY 30 H GLY 30 -0.760 8.272 0.947 203 HA2 GLY 30 1HA GLY 30 -0.208 9.920 -0.564 204 HA3 GLY 30 2HA GLY 30 0.491 10.872 0.751 205 H VAL 31 H VAL 31 1.709 7.647 0.444 206 HA VAL 31 HA VAL 31 4.272 8.801 -0.458 207 HB VAL 31 HB VAL 31 4.147 5.886 0.086 208 HG11 VAL 31 1HG1 VAL 31 6.234 7.157 -0.298 209 HG12 VAL 31 2HG1 VAL 31 5.910 8.109 1.173 210 HG13 VAL 31 3HG1 VAL 31 6.203 6.360 1.285 211 HG21 VAL 31 3HG2 VAL 31 4.149 6.213 2.577 212 HG22 VAL 31 1HG2 VAL 31 3.567 7.874 2.315 213 HG23 VAL 31 2HG2 VAL 31 2.583 6.476 1.804 214 H GLY 32 H GLY 32 5.272 8.189 -2.316 215 HA2 GLY 32 1HA GLY 32 3.699 6.894 -4.385 216 HA3 GLY 32 2HA GLY 32 5.425 7.325 -4.487 217 H LEU 33 H LEU 33 4.115 4.797 -5.284 218 HA LEU 33 HA LEU 33 4.870 2.779 -3.321 219 HB2 LEU 33 1HB LEU 33 3.073 2.494 -5.005 220 HB3 LEU 33 2HB LEU 33 4.254 2.604 -6.300 221 HG LEU 33 HG LEU 33 4.596 0.431 -4.256 222 HD11 LEU 33 1HD1 LEU 33 3.009 -0.992 -5.508 223 HD12 LEU 33 2HD1 LEU 33 2.538 0.409 -6.500 224 HD13 LEU 33 3HD1 LEU 33 2.198 0.394 -4.753 225 HD21 LEU 33 3HD2 LEU 33 6.240 0.687 -6.129 226 HD22 LEU 33 1HD2 LEU 33 4.922 0.481 -7.296 227 HD23 LEU 33 2HD2 LEU 33 5.369 -0.852 -6.209 228 H ASP 34 H ASP 34 6.820 1.663 -3.203 229 HA ASP 34 HA ASP 34 8.869 2.401 -5.273 230 HB2 ASP 34 1HB ASP 34 9.174 3.155 -2.789 231 HB3 ASP 34 2HB ASP 34 9.646 1.473 -2.519 232 H HIS 35 H HIS 35 7.866 -0.158 -2.940 233 HA HIS 35 HA HIS 35 8.936 -2.133 -4.911 234 HB2 HIS 35 1HB HIS 35 8.408 -2.697 -2.010 235 HB3 HIS 35 2HB HIS 35 9.279 -3.698 -3.166 236 HD1 HIS 35 1HD HIS 35 11.597 -2.349 -4.156 237 HD2 HIS 35 2HD HIS 35 10.049 -1.225 -0.455 238 HE1 HIS 35 1HE HIS 35 13.462 -1.144 -2.921 239 H GLU 36 H GLU 36 7.612 -3.953 -5.392 240 HA GLU 36 HA GLU 36 4.741 -3.694 -4.591 241 HB2 GLU 36 1HB GLU 36 6.159 -5.508 -6.598 242 HB3 GLU 36 2HB GLU 36 4.444 -5.613 -6.181 243 HG2 GLU 36 1HG GLU 36 4.132 -3.286 -7.012 244 HG3 GLU 36 2HG GLU 36 5.829 -3.268 -7.517 245 H GLY 37 H GLY 37 3.900 -5.438 -3.279 246 HA2 GLY 37 1HA GLY 37 4.099 -7.310 -1.897 247 HA3 GLY 37 2HA GLY 37 5.806 -7.488 -2.357 248 H GLU 38 H GLU 38 5.232 -7.771 0.241 249 HA GLU 38 HA GLU 38 5.470 -5.232 1.683 250 HB2 GLU 38 1HB GLU 38 5.958 -6.969 3.605 251 HB3 GLU 38 2HB GLU 38 4.323 -6.741 2.988 252 HG2 GLU 38 1HG GLU 38 4.427 -8.759 1.686 253 HG3 GLU 38 2HG GLU 38 6.143 -8.968 2.054 254 H CYS 39 H CYS 39 7.349 -4.612 2.918 255 HA CYS 39 HA CYS 39 9.860 -6.030 2.326 256 HB2 CYS 39 1HB CYS 39 10.887 -4.325 1.190 257 HB3 CYS 39 2HB CYS 39 9.273 -4.252 0.496 258 H LEU 40 H LEU 40 11.728 -4.762 3.379 259 HA LEU 40 HA LEU 40 11.009 -3.086 5.674 260 HB2 LEU 40 1HB LEU 40 11.498 -5.884 6.001 261 HB3 LEU 40 2HB LEU 40 12.992 -5.065 6.456 262 HG LEU 40 HG LEU 40 10.262 -4.410 7.622 263 HD11 LEU 40 1HD1 LEU 40 10.937 -6.707 8.174 264 HD12 LEU 40 2HD1 LEU 40 11.027 -5.659 9.604 265 HD13 LEU 40 3HD1 LEU 40 12.517 -6.119 8.745 266 HD21 LEU 40 3HD2 LEU 40 11.595 -3.270 9.377 267 HD22 LEU 40 1HD2 LEU 40 11.865 -2.554 7.775 268 HD23 LEU 40 2HD2 LEU 40 13.084 -3.638 8.473
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