NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
11445 | 1rim | 6063 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H TYR 1 H TYR 1 -13.474 12.695 2.740 2 HA TYR 1 HA TYR 1 -13.051 11.100 1.155 3 1HB TYR 1 1HB TYR 1 -14.651 10.773 -0.767 4 2HB TYR 1 2HB TYR 1 -15.255 10.241 0.796 5 HD1 TYR 1 HD1 TYR 1 -17.148 11.308 1.824 6 HD2 TYR 1 HD2 TYR 1 -15.558 12.804 -1.830 7 HE1 TYR 1 HE1 TYR 1 -19.153 12.697 1.526 8 HE2 TYR 1 HE2 TYR 1 -17.560 14.197 -2.135 9 HH TYR 1 HH TYR 1 -20.268 13.808 -0.968 10 H LYS 2 H LYS 2 -11.903 11.521 -0.729 11 HA LYS 2 HA LYS 2 -12.256 13.749 -2.406 12 1HB LYS 2 1HB LYS 2 -11.488 14.803 -0.162 13 2HB LYS 2 2HB LYS 2 -9.905 14.162 -0.579 14 1HG LYS 2 1HG LYS 2 -10.502 15.416 -2.876 15 2HG LYS 2 2HG LYS 2 -11.409 16.416 -1.739 16 1HD LYS 2 1HD LYS 2 -9.092 16.218 -0.402 17 2HD LYS 2 2HD LYS 2 -8.488 16.057 -2.052 18 1HE LYS 2 1HE LYS 2 -9.655 18.144 -2.653 19 2HE LYS 2 2HE LYS 2 -10.181 18.311 -0.979 20 1HZ LYS 2 1HZ LYS 2 -8.236 19.656 -1.400 21 2HZ LYS 2 2HZ LYS 2 -7.366 18.306 -1.929 22 3HZ LYS 2 3HZ LYS 2 -7.848 18.419 -0.312 23 H PHE 3 H PHE 3 -9.820 11.631 -0.911 24 HA PHE 3 HA PHE 3 -8.418 11.426 -3.484 25 1HB PHE 3 1HB PHE 3 -7.485 11.707 -0.885 26 2HB PHE 3 2HB PHE 3 -7.255 9.998 -1.223 27 HD1 PHE 3 HD1 PHE 3 -6.782 13.192 -3.105 28 HD2 PHE 3 HD2 PHE 3 -5.150 9.460 -1.886 29 HE1 PHE 3 HE1 PHE 3 -4.701 13.711 -4.306 30 HE2 PHE 3 HE2 PHE 3 -3.067 9.960 -3.083 31 HZ PHE 3 HZ PHE 3 -2.839 12.095 -4.302 32 H ALA 4 H ALA 4 -7.269 9.028 -3.443 33 HA ALA 4 HA ALA 4 -8.940 6.882 -2.654 34 1HB ALA 4 1HB ALA 4 -8.997 7.664 -5.559 35 2HB ALA 4 2HB ALA 4 -10.364 7.546 -4.450 36 3HB ALA 4 3HB ALA 4 -9.506 6.088 -4.951 37 H CYS 5 H CYS 5 -7.544 5.330 -2.198 38 HA CYS 5 HA CYS 5 -4.858 5.296 -2.888 39 1HB CYS 5 1HB CYS 5 -6.666 3.018 -2.068 40 2HB CYS 5 2HB CYS 5 -4.909 2.910 -2.135 41 HG CYS 5 HG CYS 5 -6.110 3.569 0.287 42 HA PRO 6 HA PRO 6 -4.792 3.701 -7.026 43 1HB PRO 6 1HB PRO 6 -2.281 2.692 -7.096 44 2HB PRO 6 2HB PRO 6 -2.611 4.429 -7.114 45 1HG PRO 6 1HG PRO 6 -1.800 2.678 -4.825 46 2HG PRO 6 2HG PRO 6 -1.220 4.298 -5.255 47 1HD PRO 6 1HD PRO 6 -3.064 3.859 -3.311 48 2HD PRO 6 2HD PRO 6 -3.034 5.337 -4.293 49 H GLU 7 H GLU 7 -4.369 1.692 -4.236 50 HA GLU 7 HA GLU 7 -4.570 -0.752 -5.842 51 1HB GLU 7 1HB GLU 7 -3.633 -0.157 -3.067 52 2HB GLU 7 2HB GLU 7 -4.223 -1.769 -3.439 53 1HG GLU 7 1HG GLU 7 -2.397 -0.944 -5.473 54 2HG GLU 7 2HG GLU 7 -1.662 -0.697 -3.890 55 H CYS 8 H CYS 8 -6.094 0.775 -2.973 56 HA CYS 8 HA CYS 8 -8.421 -0.969 -3.411 57 1HB CYS 8 1HB CYS 8 -9.073 -0.579 -1.147 58 2HB CYS 8 2HB CYS 8 -7.403 -1.059 -1.165 59 HG CYS 8 HG CYS 8 -7.247 0.895 0.364 60 HA PRO 9 HA PRO 9 -11.085 2.335 -4.415 61 1HB PRO 9 1HB PRO 9 -13.436 1.361 -3.578 62 2HB PRO 9 2HB PRO 9 -12.519 0.578 -4.870 63 1HG PRO 9 1HG PRO 9 -12.787 -0.195 -2.000 64 2HG PRO 9 2HG PRO 9 -12.705 -1.227 -3.437 65 1HD PRO 9 1HD PRO 9 -10.568 -0.657 -1.729 66 2HD PRO 9 2HD PRO 9 -10.424 -1.295 -3.369 67 H LYS 10 H LYS 10 -10.175 1.934 -1.251 68 HA LYS 10 HA LYS 10 -12.116 3.299 0.228 69 1HB LYS 10 1HB LYS 10 -9.165 2.884 0.621 70 2HB LYS 10 2HB LYS 10 -10.106 3.847 1.749 71 1HG LYS 10 1HG LYS 10 -11.110 1.136 1.080 72 2HG LYS 10 2HG LYS 10 -9.681 1.261 2.106 73 1HD LYS 10 1HD LYS 10 -11.145 1.466 3.792 74 2HD LYS 10 2HD LYS 10 -11.344 3.123 3.220 75 1HE LYS 10 1HE LYS 10 -12.987 1.273 1.720 76 2HE LYS 10 2HE LYS 10 -13.322 1.180 3.448 77 1HZ LYS 10 1HZ LYS 10 -13.316 3.686 1.852 78 2HZ LYS 10 2HZ LYS 10 -13.726 3.542 3.487 79 3HZ LYS 10 3HZ LYS 10 -14.703 2.829 2.304 80 H ARG 11 H ARG 11 -12.670 5.350 0.379 81 HA ARG 11 HA ARG 11 -11.000 7.363 -0.962 82 1HB ARG 11 1HB ARG 11 -13.047 8.742 -1.079 83 2HB ARG 11 2HB ARG 11 -13.227 7.204 -1.908 84 1HG ARG 11 1HG ARG 11 -14.193 6.544 0.519 85 2HG ARG 11 2HG ARG 11 -14.618 8.255 0.464 86 1HD ARG 11 1HD ARG 11 -15.215 6.460 -1.858 87 2HD ARG 11 2HD ARG 11 -16.287 6.500 -0.459 88 HE ARG 11 HE ARG 11 -15.866 9.131 -1.241 89 1HH1 ARG 11 1HH1 ARG 11 -17.315 6.238 -2.576 90 2HH1 ARG 11 2HH1 ARG 11 -18.456 7.109 -3.543 91 1HH2 ARG 11 1HH2 ARG 11 -17.372 10.273 -2.515 92 2HH2 ARG 11 2HH2 ARG 11 -18.490 9.400 -3.510 93 H PHE 12 H PHE 12 -9.806 8.572 0.337 94 HA PHE 12 HA PHE 12 -10.653 8.951 3.123 95 1HB PHE 12 1HB PHE 12 -7.960 9.598 1.914 96 2HB PHE 12 2HB PHE 12 -8.368 9.559 3.617 97 HD1 PHE 12 HD1 PHE 12 -7.224 7.888 4.664 98 HD2 PHE 12 HD2 PHE 12 -8.858 7.097 0.812 99 HE1 PHE 12 HE1 PHE 12 -6.410 5.570 4.792 100 HE2 PHE 12 HE2 PHE 12 -8.053 4.782 0.941 101 HZ PHE 12 HZ PHE 12 -6.815 4.008 2.930 102 H MET 13 H MET 13 -9.973 11.180 4.045 103 HA MET 13 HA MET 13 -11.308 13.177 2.457 104 1HB MET 13 1HB MET 13 -11.516 12.872 4.976 105 2HB MET 13 2HB MET 13 -9.933 13.628 5.100 106 1HG MET 13 1HG MET 13 -11.575 15.255 3.447 107 2HG MET 13 2HG MET 13 -12.473 14.858 4.911 108 1HE MET 13 1HE MET 13 -12.219 16.408 7.061 109 2HE MET 13 2HE MET 13 -10.595 16.495 7.744 110 3HE MET 13 3HE MET 13 -11.275 14.934 7.282 111 H ARG 14 H ARG 14 -7.968 12.584 3.499 112 HA ARG 14 HA ARG 14 -7.116 14.752 1.686 113 1HB ARG 14 1HB ARG 14 -5.920 14.050 4.373 114 2HB ARG 14 2HB ARG 14 -5.224 15.194 3.237 115 1HG ARG 14 1HG ARG 14 -7.017 16.710 3.516 116 2HG ARG 14 2HG ARG 14 -7.988 15.510 4.372 117 1HD ARG 14 1HD ARG 14 -7.141 16.961 6.031 118 2HD ARG 14 2HD ARG 14 -6.180 15.487 6.132 119 HE ARG 14 HE ARG 14 -5.098 17.646 4.508 120 1HH1 ARG 14 1HH1 ARG 14 -5.067 15.964 7.583 121 2HH1 ARG 14 2HH1 ARG 14 -3.509 16.568 8.033 122 1HH2 ARG 14 1HH2 ARG 14 -3.049 18.434 5.109 123 2HH2 ARG 14 2HH2 ARG 14 -2.363 17.971 6.631 124 H SER 15 H SER 15 -5.113 14.475 0.636 125 HA SER 15 HA SER 15 -4.576 11.928 -0.347 126 1HB SER 15 1HB SER 15 -3.886 13.926 -1.550 127 2HB SER 15 2HB SER 15 -2.769 14.359 -0.257 128 HG SER 15 HG SER 15 -1.789 13.285 -2.089 129 H ASP 16 H ASP 16 -2.991 13.699 2.296 130 HA ASP 16 HA ASP 16 -0.911 11.861 2.747 131 1HB ASP 16 1HB ASP 16 -1.012 12.857 5.154 132 2HB ASP 16 2HB ASP 16 -0.538 13.882 3.806 133 H HIS 17 H HIS 17 -4.259 11.880 3.818 134 HA HIS 17 HA HIS 17 -4.114 9.992 5.877 135 1HB HIS 17 1HB HIS 17 -6.339 10.525 3.896 136 2HB HIS 17 2HB HIS 17 -6.510 9.499 5.313 137 HD1 HIS 17 HD1 HIS 17 -8.447 11.561 5.525 138 HD2 HIS 17 HD2 HIS 17 -4.496 12.386 6.503 139 HE1 HIS 17 HE1 HIS 17 -8.528 13.612 6.978 140 HE2 HIS 17 HE2 HIS 17 -6.136 14.018 7.654 141 H LEU 18 H LEU 18 -3.906 9.613 2.425 142 HA LEU 18 HA LEU 18 -4.168 6.705 2.584 143 1HB LEU 18 1HB LEU 18 -3.637 8.403 0.162 144 2HB LEU 18 2HB LEU 18 -4.099 6.716 0.181 145 HG LEU 18 HG LEU 18 -6.257 7.533 1.310 146 1HD1 LEU 18 1HD1 LEU 18 -5.757 9.751 1.866 147 2HD1 LEU 18 2HD1 LEU 18 -6.835 9.864 0.481 148 3HD1 LEU 18 3HD1 LEU 18 -5.101 10.096 0.267 149 1HD2 LEU 18 1HD2 LEU 18 -6.511 6.638 -0.792 150 2HD2 LEU 18 2HD2 LEU 18 -5.451 7.834 -1.538 151 3HD2 LEU 18 3HD2 LEU 18 -7.079 8.289 -1.037 152 H SER 19 H SER 19 -1.890 9.145 1.356 153 HA SER 19 HA SER 19 0.189 7.711 0.488 154 1HB SER 19 1HB SER 19 0.374 10.095 0.533 155 2HB SER 19 2HB SER 19 0.297 10.139 2.295 156 HG SER 19 HG SER 19 2.362 9.729 2.379 157 H LYS 20 H LYS 20 -0.528 8.139 3.942 158 HA LYS 20 HA LYS 20 1.744 6.534 4.735 159 1HB LYS 20 1HB LYS 20 -0.498 7.899 6.190 160 2HB LYS 20 2HB LYS 20 0.476 6.691 7.019 161 1HG LYS 20 1HG LYS 20 2.438 7.974 6.801 162 2HG LYS 20 2HG LYS 20 1.692 9.051 5.617 163 1HD LYS 20 1HD LYS 20 0.231 8.964 8.132 164 2HD LYS 20 2HD LYS 20 1.899 9.502 8.334 165 1HE LYS 20 1HE LYS 20 0.180 10.652 6.167 166 2HE LYS 20 2HE LYS 20 0.051 11.248 7.821 167 1HZ LYS 20 1HZ LYS 20 2.510 11.221 6.154 168 2HZ LYS 20 2HZ LYS 20 2.441 11.724 7.768 169 3HZ LYS 20 3HZ LYS 20 1.601 12.583 6.579 170 H HIS 21 H HIS 21 -1.715 6.101 4.265 171 HA HIS 21 HA HIS 21 -1.788 3.472 5.421 172 1HB HIS 21 1HB HIS 21 -3.872 4.373 5.624 173 2HB HIS 21 2HB HIS 21 -3.726 5.321 4.152 174 HD1 HIS 21 HD1 HIS 21 -5.677 2.654 5.433 175 HD2 HIS 21 HD2 HIS 21 -3.803 3.372 1.806 176 HE1 HIS 21 HE1 HIS 21 -6.861 1.207 3.724 177 H ILE 22 H ILE 22 -1.392 4.762 2.148 178 HA ILE 22 HA ILE 22 -1.942 2.364 0.791 179 HB ILE 22 HB ILE 22 -0.376 3.365 -1.021 180 1HG1 ILE 22 1HG1 ILE 22 -0.873 6.053 -0.293 181 2HG1 ILE 22 2HG1 ILE 22 -0.088 5.270 1.075 182 1HG2 ILE 22 1HG2 ILE 22 -3.011 4.538 -0.167 183 2HG2 ILE 22 2HG2 ILE 22 -2.717 3.285 -1.372 184 3HG2 ILE 22 3HG2 ILE 22 -2.228 4.949 -1.692 185 1HD1 ILE 22 1HD1 ILE 22 1.463 6.362 -0.533 186 2HD1 ILE 22 2HD1 ILE 22 0.969 5.167 -1.732 187 3HD1 ILE 22 3HD1 ILE 22 1.785 4.651 -0.256 188 H THR 23 H THR 23 1.166 3.673 1.859 189 HA THR 23 HA THR 23 2.807 1.711 0.827 190 HB THR 23 HB THR 23 3.075 3.168 3.468 191 HG1 THR 23 HG1 THR 23 3.252 4.725 2.042 192 1HG2 THR 23 1HG2 THR 23 5.111 1.606 1.905 193 2HG2 THR 23 2HG2 THR 23 4.629 1.388 3.587 194 3HG2 THR 23 3HG2 THR 23 5.534 2.824 3.108 195 H LEU 24 H LEU 24 0.752 1.533 3.678 196 HA LEU 24 HA LEU 24 1.779 -1.118 4.358 197 1HB LEU 24 1HB LEU 24 0.228 -0.966 6.291 198 2HB LEU 24 2HB LEU 24 1.412 0.332 6.233 199 HG LEU 24 HG LEU 24 -0.631 1.440 4.868 200 1HD1 LEU 24 1HD1 LEU 24 -2.246 0.476 7.085 201 2HD1 LEU 24 2HD1 LEU 24 -1.844 -0.778 5.912 202 3HD1 LEU 24 3HD1 LEU 24 -2.660 0.696 5.384 203 1HD2 LEU 24 1HD2 LEU 24 -0.322 1.543 7.861 204 2HD2 LEU 24 2HD2 LEU 24 -1.033 2.781 6.826 205 3HD2 LEU 24 3HD2 LEU 24 0.690 2.420 6.714 206 H HIS 25 H HIS 25 -1.258 0.428 3.326 207 HA HIS 25 HA HIS 25 -2.769 -1.956 3.325 208 1HB HIS 25 1HB HIS 25 -4.451 -0.526 2.995 209 2HB HIS 25 2HB HIS 25 -3.308 0.786 2.842 210 HD1 HIS 25 HD1 HIS 25 -4.915 -1.831 0.579 211 HD2 HIS 25 HD2 HIS 25 -3.487 2.072 0.497 212 HE1 HIS 25 HE1 HIS 25 -5.478 -0.912 -1.704 213 H GLU 26 H GLU 26 -0.581 -0.502 1.015 214 HA GLU 26 HA GLU 26 -1.392 -2.126 -1.197 215 1HB GLU 26 1HB GLU 26 0.506 -1.279 -2.347 216 2HB GLU 26 2HB GLU 26 -0.101 0.048 -1.370 217 1HG GLU 26 1HG GLU 26 2.052 0.287 -0.807 218 2HG GLU 26 2HG GLU 26 1.700 -1.011 0.331 219 H LEU 27 H LEU 27 0.543 -2.591 1.641 220 HA LEU 27 HA LEU 27 2.097 -4.789 0.618 221 1HB LEU 27 1HB LEU 27 1.476 -3.995 3.465 222 2HB LEU 27 2HB LEU 27 2.639 -5.217 2.996 223 1HD1 LEU 27 1HD1 LEU 27 3.989 -1.689 3.933 224 2HD1 LEU 27 2HD1 LEU 27 4.306 -3.332 4.492 225 3HD1 LEU 27 3HD1 LEU 27 2.678 -2.662 4.601 226 1HD2 LEU 27 1HD2 LEU 27 4.255 -4.260 1.035 227 2HD2 LEU 27 2HD2 LEU 27 4.984 -4.499 2.622 228 3HD2 LEU 27 3HD2 LEU 27 5.214 -2.974 1.767 229 H LEU 28 H LEU 28 -0.368 -4.792 3.204 230 HA LEU 28 HA LEU 28 -1.141 -7.500 2.361 231 1HB LEU 28 1HB LEU 28 -1.514 -6.065 4.990 232 2HB LEU 28 2HB LEU 28 -2.174 -7.650 4.634 233 HG LEU 28 HG LEU 28 0.466 -8.032 4.051 234 1HD1 LEU 28 1HD1 LEU 28 0.360 -6.192 6.437 235 2HD1 LEU 28 2HD1 LEU 28 1.046 -5.793 4.861 236 3HD1 LEU 28 3HD1 LEU 28 1.777 -7.060 5.846 237 1HD2 LEU 28 1HD2 LEU 28 -0.962 -9.509 5.364 238 2HD2 LEU 28 2HD2 LEU 28 -0.892 -8.386 6.722 239 3HD2 LEU 28 3HD2 LEU 28 0.570 -9.218 6.187 240 H GLY 29 H GLY 29 -2.619 -4.495 3.620 241 1HA GLY 29 1HA GLY 29 -4.452 -3.436 2.481 242 2HA GLY 29 2HA GLY 29 -4.934 -5.012 1.873 243 H GLU 30 H GLU 30 -4.624 -3.123 4.863 244 HA GLU 30 HA GLU 30 -6.504 -4.856 6.240 245 1HB GLU 30 1HB GLU 30 -4.448 -3.813 7.316 246 2HB GLU 30 2HB GLU 30 -5.314 -2.282 7.270 247 1HG GLU 30 1HG GLU 30 -7.140 -3.949 8.441 248 2HG GLU 30 2HG GLU 30 -5.610 -4.557 9.070 249 H GLU 31 H GLU 31 -8.601 -4.613 5.852 250 HA GLU 31 HA GLU 31 -9.655 -1.921 5.323 251 1HB GLU 31 1HB GLU 31 -10.000 -3.975 3.735 252 2HB GLU 31 2HB GLU 31 -11.242 -4.427 4.895 253 1HG GLU 31 1HG GLU 31 -12.425 -3.241 3.311 254 2HG GLU 31 2HG GLU 31 -12.122 -2.030 4.555 255 H ARG 32 H ARG 32 -11.321 -1.065 6.507 256 HA ARG 32 HA ARG 32 -11.601 -1.961 9.193 257 1HB ARG 32 1HB ARG 32 -12.382 0.349 7.623 258 2HB ARG 32 2HB ARG 32 -13.681 -0.156 8.695 259 1HG ARG 32 1HG ARG 32 -10.945 0.058 9.829 260 2HG ARG 32 2HG ARG 32 -11.815 1.547 9.459 261 1HD ARG 32 1HD ARG 32 -12.160 0.826 11.783 262 2HD ARG 32 2HD ARG 32 -13.664 0.852 10.863 263 HE ARG 32 HE ARG 32 -13.844 -1.410 11.155 264 1HH1 ARG 32 1HH1 ARG 32 -10.564 -0.454 11.932 265 2HH1 ARG 32 2HH1 ARG 32 -10.126 -2.012 12.546 266 1HH2 ARG 32 1HH2 ARG 32 -13.254 -3.464 11.961 267 2HH2 ARG 32 2HH2 ARG 32 -11.649 -3.719 12.561 268 H ARG 33 H ARG 33 -13.873 -1.845 6.447 269 HA ARG 33 HA ARG 33 -15.583 -3.767 7.880 270 1HB ARG 33 1HB ARG 33 -16.266 -1.738 5.749 271 2HB ARG 33 2HB ARG 33 -17.383 -2.978 6.304 272 1HG ARG 33 1HG ARG 33 -17.007 -2.016 8.643 273 2HG ARG 33 2HG ARG 33 -16.288 -0.631 7.817 274 1HD ARG 33 1HD ARG 33 -18.904 -1.531 6.792 275 2HD ARG 33 2HD ARG 33 -18.910 -0.843 8.415 276 HE ARG 33 HE ARG 33 -17.521 0.719 6.412 277 1HH1 ARG 33 1HH1 ARG 33 -20.548 0.165 8.089 278 2HH1 ARG 33 2HH1 ARG 33 -21.165 1.746 7.749 279 1HH2 ARG 33 1HH2 ARG 33 -18.340 2.799 5.971 280 2HH2 ARG 33 2HH2 ARG 33 -19.913 3.242 6.546 Start of MODEL 2 1 H TYR 1 H TYR 1 -13.118 15.137 -0.033 2 HA TYR 1 HA TYR 1 -12.342 13.090 1.099 3 1HB TYR 1 1HB TYR 1 -15.337 12.626 1.175 4 2HB TYR 1 2HB TYR 1 -14.120 11.402 1.516 5 HD1 TYR 1 HD1 TYR 1 -12.931 11.384 3.618 6 HD2 TYR 1 HD2 TYR 1 -15.744 14.457 2.752 7 HE1 TYR 1 HE1 TYR 1 -12.923 12.052 5.985 8 HE2 TYR 1 HE2 TYR 1 -15.742 15.134 5.115 9 HH TYR 1 HH TYR 1 -13.892 14.858 7.111 10 H LYS 2 H LYS 2 -11.610 13.576 -1.146 11 HA LYS 2 HA LYS 2 -12.872 11.702 -3.014 12 1HB LYS 2 1HB LYS 2 -12.235 14.595 -3.561 13 2HB LYS 2 2HB LYS 2 -12.381 13.416 -4.857 14 1HG LYS 2 1HG LYS 2 -14.554 13.943 -2.845 15 2HG LYS 2 2HG LYS 2 -14.434 14.771 -4.398 16 1HD LYS 2 1HD LYS 2 -14.260 11.842 -4.552 17 2HD LYS 2 2HD LYS 2 -15.808 12.460 -3.972 18 1HE LYS 2 1HE LYS 2 -16.235 13.606 -5.944 19 2HE LYS 2 2HE LYS 2 -14.535 13.635 -6.411 20 1HZ LYS 2 1HZ LYS 2 -16.243 11.204 -6.354 21 2HZ LYS 2 2HZ LYS 2 -14.635 11.282 -6.872 22 3HZ LYS 2 3HZ LYS 2 -15.843 12.080 -7.746 23 H PHE 3 H PHE 3 -10.861 10.691 -1.856 24 HA PHE 3 HA PHE 3 -8.725 10.725 -3.819 25 1HB PHE 3 1HB PHE 3 -8.283 12.400 -1.819 26 2HB PHE 3 2HB PHE 3 -7.838 10.926 -0.968 27 HD1 PHE 3 HD1 PHE 3 -6.921 13.272 -3.602 28 HD2 PHE 3 HD2 PHE 3 -5.896 9.636 -1.658 29 HE1 PHE 3 HE1 PHE 3 -4.678 13.368 -4.608 30 HE2 PHE 3 HE2 PHE 3 -3.650 9.715 -2.652 31 HZ PHE 3 HZ PHE 3 -3.039 11.590 -4.136 32 H ALA 4 H ALA 4 -8.614 8.646 -4.354 33 HA ALA 4 HA ALA 4 -8.839 6.632 -2.247 34 1HB ALA 4 1HB ALA 4 -9.607 5.075 -3.972 35 2HB ALA 4 2HB ALA 4 -9.474 6.356 -5.177 36 3HB ALA 4 3HB ALA 4 -10.646 6.497 -3.866 37 H CYS 5 H CYS 5 -7.400 4.907 -2.181 38 HA CYS 5 HA CYS 5 -4.750 5.442 -2.975 39 1HB CYS 5 1HB CYS 5 -5.896 2.765 -2.167 40 2HB CYS 5 2HB CYS 5 -4.213 3.267 -2.071 41 HG CYS 5 HG CYS 5 -6.117 3.563 0.122 42 HA PRO 6 HA PRO 6 -4.395 3.831 -7.068 43 1HB PRO 6 1HB PRO 6 -1.916 2.443 -6.265 44 2HB PRO 6 2HB PRO 6 -2.152 3.716 -7.466 45 1HG PRO 6 1HG PRO 6 -0.931 4.207 -5.132 46 2HG PRO 6 2HG PRO 6 -1.985 5.407 -5.902 47 1HD PRO 6 1HD PRO 6 -2.559 3.574 -3.606 48 2HD PRO 6 2HD PRO 6 -3.015 5.276 -3.832 49 H GLU 7 H GLU 7 -4.212 1.678 -4.325 50 HA GLU 7 HA GLU 7 -4.662 -0.661 -6.024 51 1HB GLU 7 1HB GLU 7 -2.899 -0.900 -4.384 52 2HB GLU 7 2HB GLU 7 -3.990 -0.433 -3.090 53 1HG GLU 7 1HG GLU 7 -3.693 -2.796 -3.019 54 2HG GLU 7 2HG GLU 7 -5.337 -2.460 -3.559 55 H CYS 8 H CYS 8 -6.092 0.865 -3.092 56 HA CYS 8 HA CYS 8 -8.554 -0.636 -3.667 57 1HB CYS 8 1HB CYS 8 -9.231 -0.294 -1.399 58 2HB CYS 8 2HB CYS 8 -7.617 -0.938 -1.414 59 HG CYS 8 HG CYS 8 -7.426 0.917 0.271 60 HA PRO 9 HA PRO 9 -10.914 2.928 -4.530 61 1HB PRO 9 1HB PRO 9 -13.357 2.018 -3.963 62 2HB PRO 9 2HB PRO 9 -12.383 1.281 -5.241 63 1HG PRO 9 1HG PRO 9 -12.907 0.318 -2.462 64 2HG PRO 9 2HG PRO 9 -12.782 -0.610 -3.966 65 1HD PRO 9 1HD PRO 9 -10.738 -0.289 -2.080 66 2HD PRO 9 2HD PRO 9 -10.520 -0.827 -3.749 67 H LYS 10 H LYS 10 -10.375 2.066 -1.322 68 HA LYS 10 HA LYS 10 -12.291 3.339 0.184 69 1HB LYS 10 1HB LYS 10 -9.360 2.879 0.603 70 2HB LYS 10 2HB LYS 10 -10.274 3.823 1.772 71 1HG LYS 10 1HG LYS 10 -11.892 1.768 1.720 72 2HG LYS 10 2HG LYS 10 -10.470 0.926 1.101 73 1HD LYS 10 1HD LYS 10 -10.159 0.594 3.339 74 2HD LYS 10 2HD LYS 10 -9.311 2.132 3.154 75 1HE LYS 10 1HE LYS 10 -10.991 3.334 4.176 76 2HE LYS 10 2HE LYS 10 -12.228 2.141 3.784 77 1HZ LYS 10 1HZ LYS 10 -11.531 2.271 6.182 78 2HZ LYS 10 2HZ LYS 10 -10.051 1.597 5.718 79 3HZ LYS 10 3HZ LYS 10 -11.484 0.727 5.491 80 H ARG 11 H ARG 11 -12.944 5.352 0.431 81 HA ARG 11 HA ARG 11 -11.378 7.512 -0.771 82 1HB ARG 11 1HB ARG 11 -13.447 8.856 -0.532 83 2HB ARG 11 2HB ARG 11 -13.684 7.403 -1.492 84 1HG ARG 11 1HG ARG 11 -14.280 6.724 1.180 85 2HG ARG 11 2HG ARG 11 -15.072 8.264 0.844 86 1HD ARG 11 1HD ARG 11 -15.284 6.169 -1.237 87 2HD ARG 11 2HD ARG 11 -16.168 5.890 0.263 88 HE ARG 11 HE ARG 11 -16.587 8.510 -0.840 89 1HH1 ARG 11 1HH1 ARG 11 -17.647 5.173 -0.944 90 2HH1 ARG 11 2HH1 ARG 11 -19.225 5.565 -1.537 91 1HH2 ARG 11 1HH2 ARG 11 -18.668 9.019 -1.618 92 2HH2 ARG 11 2HH2 ARG 11 -19.805 7.748 -1.919 93 H PHE 12 H PHE 12 -10.039 8.584 0.500 94 HA PHE 12 HA PHE 12 -10.549 8.723 3.380 95 1HB PHE 12 1HB PHE 12 -8.093 9.547 1.815 96 2HB PHE 12 2HB PHE 12 -8.231 9.516 3.563 97 HD1 PHE 12 HD1 PHE 12 -7.020 7.841 4.520 98 HD2 PHE 12 HD2 PHE 12 -8.958 7.068 0.808 99 HE1 PHE 12 HE1 PHE 12 -6.152 5.541 4.547 100 HE2 PHE 12 HE2 PHE 12 -8.098 4.765 0.835 101 HZ PHE 12 HZ PHE 12 -6.684 3.993 2.701 102 H MET 13 H MET 13 -9.317 11.018 4.137 103 HA MET 13 HA MET 13 -11.152 13.052 3.134 104 1HB MET 13 1HB MET 13 -10.788 12.579 5.610 105 2HB MET 13 2HB MET 13 -9.211 13.332 5.424 106 1HG MET 13 1HG MET 13 -10.228 15.418 4.785 107 2HG MET 13 2HG MET 13 -11.828 14.680 4.808 108 1HE MET 13 1HE MET 13 -12.361 16.882 6.206 109 2HE MET 13 2HE MET 13 -10.711 17.408 6.547 110 3HE MET 13 3HE MET 13 -11.844 17.147 7.872 111 H ARG 14 H ARG 14 -7.667 12.481 3.468 112 HA ARG 14 HA ARG 14 -7.196 14.598 1.483 113 1HB ARG 14 1HB ARG 14 -5.776 14.266 4.126 114 2HB ARG 14 2HB ARG 14 -5.104 15.198 2.797 115 1HG ARG 14 1HG ARG 14 -6.179 16.949 3.627 116 2HG ARG 14 2HG ARG 14 -7.674 16.190 3.074 117 1HD ARG 14 1HD ARG 14 -8.130 15.284 5.181 118 2HD ARG 14 2HD ARG 14 -6.470 15.500 5.733 119 HE ARG 14 HE ARG 14 -7.605 18.012 5.155 120 1HH1 ARG 14 1HH1 ARG 14 -7.829 15.438 7.518 121 2HH1 ARG 14 2HH1 ARG 14 -8.329 16.491 8.797 122 1HH2 ARG 14 1HH2 ARG 14 -8.265 19.392 6.842 123 2HH2 ARG 14 2HH2 ARG 14 -8.578 18.736 8.414 124 H SER 15 H SER 15 -5.112 14.420 0.389 125 HA SER 15 HA SER 15 -4.578 11.866 -0.573 126 1HB SER 15 1HB SER 15 -2.543 12.875 -1.570 127 2HB SER 15 2HB SER 15 -3.972 13.872 -1.820 128 HG SER 15 HG SER 15 -3.159 15.376 -0.557 129 H ASP 16 H ASP 16 -2.956 13.712 1.980 130 HA ASP 16 HA ASP 16 -0.829 11.918 2.423 131 1HB ASP 16 1HB ASP 16 -0.881 13.003 4.795 132 2HB ASP 16 2HB ASP 16 -0.456 13.984 3.399 133 H HIS 17 H HIS 17 -4.136 11.991 3.654 134 HA HIS 17 HA HIS 17 -3.923 10.163 5.746 135 1HB HIS 17 1HB HIS 17 -6.173 10.800 3.848 136 2HB HIS 17 2HB HIS 17 -6.354 9.576 5.096 137 HD1 HIS 17 HD1 HIS 17 -8.252 11.174 6.054 138 HD2 HIS 17 HD2 HIS 17 -4.378 12.659 6.257 139 HE1 HIS 17 HE1 HIS 17 -8.349 13.086 7.684 140 HE2 HIS 17 HE2 HIS 17 -6.016 14.037 7.704 141 H LEU 18 H LEU 18 -3.948 9.665 2.286 142 HA LEU 18 HA LEU 18 -4.201 6.779 2.503 143 1HB LEU 18 1HB LEU 18 -3.626 8.550 0.140 144 2HB LEU 18 2HB LEU 18 -3.874 6.821 0.057 145 HG LEU 18 HG LEU 18 -6.182 7.322 1.093 146 1HD1 LEU 18 1HD1 LEU 18 -6.941 9.624 0.178 147 2HD1 LEU 18 2HD1 LEU 18 -5.230 10.035 0.281 148 3HD1 LEU 18 3HD1 LEU 18 -6.106 9.546 1.730 149 1HD2 LEU 18 1HD2 LEU 18 -6.329 6.502 -1.009 150 2HD2 LEU 18 2HD2 LEU 18 -5.187 7.678 -1.661 151 3HD2 LEU 18 3HD2 LEU 18 -6.854 8.152 -1.339 152 H SER 19 H SER 19 -1.818 9.156 1.387 153 HA SER 19 HA SER 19 0.263 7.664 0.608 154 1HB SER 19 1HB SER 19 0.418 10.077 0.654 155 2HB SER 19 2HB SER 19 0.403 10.089 2.417 156 HG SER 19 HG SER 19 2.452 9.366 0.648 157 H LYS 20 H LYS 20 -0.643 8.139 3.999 158 HA LYS 20 HA LYS 20 1.576 6.558 4.968 159 1HB LYS 20 1HB LYS 20 0.575 8.474 6.245 160 2HB LYS 20 2HB LYS 20 -0.870 7.500 6.479 161 1HG LYS 20 1HG LYS 20 1.578 6.133 7.277 162 2HG LYS 20 2HG LYS 20 1.278 7.624 8.174 163 1HD LYS 20 1HD LYS 20 -1.017 6.810 8.657 164 2HD LYS 20 2HD LYS 20 -0.607 5.287 7.864 165 1HE LYS 20 1HE LYS 20 1.129 4.865 9.496 166 2HE LYS 20 2HE LYS 20 0.843 6.434 10.247 167 1HZ LYS 20 1HZ LYS 20 -1.387 5.697 10.840 168 2HZ LYS 20 2HZ LYS 20 -0.216 4.665 11.493 169 3HZ LYS 20 3HZ LYS 20 -1.098 4.186 10.131 170 H HIS 21 H HIS 21 -1.828 6.084 4.228 171 HA HIS 21 HA HIS 21 -1.958 3.477 5.451 172 1HB HIS 21 1HB HIS 21 -4.050 4.393 5.518 173 2HB HIS 21 2HB HIS 21 -3.832 5.279 4.018 174 HD1 HIS 21 HD1 HIS 21 -5.873 2.706 5.298 175 HD2 HIS 21 HD2 HIS 21 -3.757 3.195 1.765 176 HE1 HIS 21 HE1 HIS 21 -6.972 1.187 3.597 177 H ILE 22 H ILE 22 -1.384 4.730 2.193 178 HA ILE 22 HA ILE 22 -1.796 2.298 0.832 179 HB ILE 22 HB ILE 22 -0.119 3.333 -0.876 180 1HG1 ILE 22 1HG1 ILE 22 -0.848 6.002 -0.184 181 2HG1 ILE 22 2HG1 ILE 22 -0.043 5.257 1.193 182 1HG2 ILE 22 1HG2 ILE 22 -2.918 4.132 -0.243 183 2HG2 ILE 22 2HG2 ILE 22 -2.290 3.215 -1.612 184 3HG2 ILE 22 3HG2 ILE 22 -2.066 4.963 -1.544 185 1HD1 ILE 22 1HD1 ILE 22 1.095 5.231 -1.582 186 2HD1 ILE 22 2HD1 ILE 22 1.907 4.807 -0.074 187 3HD1 ILE 22 3HD1 ILE 22 1.453 6.482 -0.391 188 H THR 23 H THR 23 1.172 3.696 2.146 189 HA THR 23 HA THR 23 2.959 1.818 1.198 190 HB THR 23 HB THR 23 3.032 3.183 3.899 191 HG1 THR 23 HG1 THR 23 4.003 3.982 1.359 192 1HG2 THR 23 1HG2 THR 23 5.210 1.885 2.290 193 2HG2 THR 23 2HG2 THR 23 4.720 1.532 3.947 194 3HG2 THR 23 3HG2 THR 23 5.516 3.060 3.570 195 H LEU 24 H LEU 24 0.607 1.422 3.736 196 HA LEU 24 HA LEU 24 1.749 -1.187 4.465 197 1HB LEU 24 1HB LEU 24 0.090 -1.129 6.326 198 2HB LEU 24 2HB LEU 24 1.262 0.178 6.376 199 HG LEU 24 HG LEU 24 -0.741 1.301 4.939 200 1HD1 LEU 24 1HD1 LEU 24 -2.407 0.284 7.095 201 2HD1 LEU 24 2HD1 LEU 24 -1.960 -0.945 5.910 202 3HD1 LEU 24 3HD1 LEU 24 -2.777 0.530 5.386 203 1HD2 LEU 24 1HD2 LEU 24 -1.181 2.639 6.867 204 2HD2 LEU 24 2HD2 LEU 24 0.535 2.229 6.868 205 3HD2 LEU 24 3HD2 LEU 24 -0.576 1.379 7.942 206 H HIS 25 H HIS 25 -1.245 0.348 3.336 207 HA HIS 25 HA HIS 25 -2.714 -2.067 3.128 208 1HB HIS 25 1HB HIS 25 -4.390 -0.595 2.927 209 2HB HIS 25 2HB HIS 25 -3.252 0.723 2.756 210 HD1 HIS 25 HD1 HIS 25 -5.078 -1.804 0.580 211 HD2 HIS 25 HD2 HIS 25 -3.303 1.951 0.357 212 HE1 HIS 25 HE1 HIS 25 -5.647 -0.878 -1.701 213 H GLU 26 H GLU 26 -0.502 -0.376 1.002 214 HA GLU 26 HA GLU 26 -1.208 -1.879 -1.342 215 1HB GLU 26 1HB GLU 26 -0.100 0.364 -1.418 216 2HB GLU 26 2HB GLU 26 1.354 -0.375 -0.760 217 1HG GLU 26 1HG GLU 26 1.615 -0.147 -3.119 218 2HG GLU 26 2HG GLU 26 1.437 -1.859 -2.738 219 H LEU 27 H LEU 27 0.777 -2.355 1.461 220 HA LEU 27 HA LEU 27 2.520 -4.338 0.369 221 1HB LEU 27 1HB LEU 27 1.836 -3.330 3.071 222 2HB LEU 27 2HB LEU 27 2.498 -4.950 2.993 223 1HD1 LEU 27 1HD1 LEU 27 4.801 -1.738 1.481 224 2HD1 LEU 27 2HD1 LEU 27 3.078 -1.898 1.138 225 3HD1 LEU 27 3HD1 LEU 27 4.236 -2.978 0.361 226 1HD2 LEU 27 1HD2 LEU 27 3.346 -2.274 4.154 227 2HD2 LEU 27 2HD2 LEU 27 4.995 -2.015 3.579 228 3HD2 LEU 27 3HD2 LEU 27 4.583 -3.499 4.436 229 H LEU 28 H LEU 28 -0.172 -4.725 2.697 230 HA LEU 28 HA LEU 28 -0.547 -7.462 1.686 231 1HB LEU 28 1HB LEU 28 -1.148 -6.148 4.315 232 2HB LEU 28 2HB LEU 28 -1.976 -7.621 3.846 233 HG LEU 28 HG LEU 28 0.494 -8.485 3.448 234 1HD1 LEU 28 1HD1 LEU 28 0.802 -6.196 5.371 235 2HD1 LEU 28 2HD1 LEU 28 1.718 -6.523 3.900 236 3HD1 LEU 28 3HD1 LEU 28 1.927 -7.554 5.315 237 1HD2 LEU 28 1HD2 LEU 28 -0.646 -8.225 6.226 238 2HD2 LEU 28 2HD2 LEU 28 0.434 -9.484 5.625 239 3HD2 LEU 28 3HD2 LEU 28 -1.219 -9.377 5.021 240 H GLY 29 H GLY 29 -2.529 -4.752 2.930 241 1HA GLY 29 1HA GLY 29 -4.320 -3.795 1.656 242 2HA GLY 29 2HA GLY 29 -4.492 -5.327 0.813 243 H GLU 30 H GLU 30 -4.558 -4.177 4.196 244 HA GLU 30 HA GLU 30 -7.135 -5.561 4.524 245 1HB GLU 30 1HB GLU 30 -5.005 -5.528 6.663 246 2HB GLU 30 2HB GLU 30 -6.504 -6.444 6.652 247 1HG GLU 30 1HG GLU 30 -5.613 -8.121 5.479 248 2HG GLU 30 2HG GLU 30 -4.756 -7.034 4.388 249 H GLU 31 H GLU 31 -8.567 -3.978 4.844 250 HA GLU 31 HA GLU 31 -7.798 -1.536 6.215 251 1HB GLU 31 1HB GLU 31 -9.856 -0.618 5.479 252 2HB GLU 31 2HB GLU 31 -9.247 -1.578 4.139 253 1HG GLU 31 1HG GLU 31 -10.762 -3.412 4.819 254 2HG GLU 31 2HG GLU 31 -11.420 -2.360 6.071 255 H ARG 32 H ARG 32 -9.042 -0.664 8.002 256 HA ARG 32 HA ARG 32 -9.355 -2.506 10.111 257 1HB ARG 32 1HB ARG 32 -9.447 0.348 9.773 258 2HB ARG 32 2HB ARG 32 -10.798 -0.166 10.774 259 1HG ARG 32 1HG ARG 32 -9.476 -0.480 12.523 260 2HG ARG 32 2HG ARG 32 -8.374 -1.492 11.585 261 1HD ARG 32 1HD ARG 32 -7.006 0.270 11.038 262 2HD ARG 32 2HD ARG 32 -8.296 1.461 11.194 263 HE ARG 32 HE ARG 32 -7.853 0.447 13.730 264 1HH1 ARG 32 1HH1 ARG 32 -6.014 2.208 11.326 265 2HH1 ARG 32 2HH1 ARG 32 -5.022 3.010 12.496 266 1HH2 ARG 32 1HH2 ARG 32 -6.543 1.506 15.266 267 2HH2 ARG 32 2HH2 ARG 32 -5.320 2.612 14.733 268 H ARG 33 H ARG 33 -11.848 -0.541 8.460 269 HA ARG 33 HA ARG 33 -13.734 -2.749 8.726 270 1HB ARG 33 1HB ARG 33 -14.208 0.003 9.883 271 2HB ARG 33 2HB ARG 33 -15.492 -1.164 9.599 272 1HG ARG 33 1HG ARG 33 -14.340 -2.740 11.119 273 2HG ARG 33 2HG ARG 33 -13.145 -1.487 11.458 274 1HD ARG 33 1HD ARG 33 -15.490 -0.163 11.902 275 2HD ARG 33 2HD ARG 33 -15.891 -1.794 12.436 276 HE ARG 33 HE ARG 33 -14.130 0.065 13.724 277 1HH1 ARG 33 1HH1 ARG 33 -14.836 -3.342 13.301 278 2HH1 ARG 33 2HH1 ARG 33 -14.098 -3.804 14.796 279 1HH2 ARG 33 1HH2 ARG 33 -13.159 -0.556 15.693 280 2HH2 ARG 33 2HH2 ARG 33 -13.147 -2.225 16.154 Start of MODEL 3 1 H TYR 1 H TYR 1 -14.683 13.357 2.421 2 HA TYR 1 HA TYR 1 -12.530 12.886 1.368 3 1HB TYR 1 1HB TYR 1 -13.276 10.550 0.687 4 2HB TYR 1 2HB TYR 1 -13.761 11.076 2.294 5 HD1 TYR 1 HD1 TYR 1 -14.929 10.300 -1.100 6 HD2 TYR 1 HD2 TYR 1 -16.093 11.459 2.826 7 HE1 TYR 1 HE1 TYR 1 -17.268 9.772 -1.644 8 HE2 TYR 1 HE2 TYR 1 -18.433 10.935 2.293 9 HH TYR 1 HH TYR 1 -19.475 9.100 0.176 10 H LYS 2 H LYS 2 -11.330 13.041 -0.415 11 HA LYS 2 HA LYS 2 -12.504 12.629 -3.042 12 1HB LYS 2 1HB LYS 2 -11.378 15.268 -2.125 13 2HB LYS 2 2HB LYS 2 -11.409 14.824 -3.826 14 1HG LYS 2 1HG LYS 2 -13.871 14.521 -3.638 15 2HG LYS 2 2HG LYS 2 -13.773 15.146 -1.991 16 1HD LYS 2 1HD LYS 2 -12.746 17.221 -2.910 17 2HD LYS 2 2HD LYS 2 -13.038 16.594 -4.533 18 1HE LYS 2 1HE LYS 2 -15.293 16.773 -2.577 19 2HE LYS 2 2HE LYS 2 -14.753 18.221 -3.425 20 1HZ LYS 2 1HZ LYS 2 -16.553 17.145 -4.606 21 2HZ LYS 2 2HZ LYS 2 -15.674 15.703 -4.705 22 3HZ LYS 2 3HZ LYS 2 -15.136 17.080 -5.528 23 H PHE 3 H PHE 3 -10.718 10.976 -1.799 24 HA PHE 3 HA PHE 3 -8.529 10.988 -3.647 25 1HB PHE 3 1HB PHE 3 -7.976 12.535 -1.543 26 2HB PHE 3 2HB PHE 3 -7.568 10.982 -0.826 27 HD1 PHE 3 HD1 PHE 3 -6.724 13.389 -3.467 28 HD2 PHE 3 HD2 PHE 3 -5.628 9.773 -1.524 29 HE1 PHE 3 HE1 PHE 3 -4.517 13.480 -4.543 30 HE2 PHE 3 HE2 PHE 3 -3.419 9.849 -2.592 31 HZ PHE 3 HZ PHE 3 -2.859 11.709 -4.112 32 H ALA 4 H ALA 4 -8.388 8.918 -4.216 33 HA ALA 4 HA ALA 4 -8.781 6.863 -2.171 34 1HB ALA 4 1HB ALA 4 -9.681 5.403 -3.927 35 2HB ALA 4 2HB ALA 4 -9.526 6.726 -5.084 36 3HB ALA 4 3HB ALA 4 -10.640 6.870 -3.725 37 H CYS 5 H CYS 5 -7.387 5.124 -2.110 38 HA CYS 5 HA CYS 5 -4.762 5.514 -3.041 39 1HB CYS 5 1HB CYS 5 -5.978 2.891 -2.160 40 2HB CYS 5 2HB CYS 5 -4.276 3.334 -2.132 41 HG CYS 5 HG CYS 5 -5.954 3.626 0.172 42 HA PRO 6 HA PRO 6 -4.818 3.796 -7.114 43 1HB PRO 6 1HB PRO 6 -2.313 2.772 -7.297 44 2HB PRO 6 2HB PRO 6 -2.641 4.508 -7.326 45 1HG PRO 6 1HG PRO 6 -1.720 2.792 -5.052 46 2HG PRO 6 2HG PRO 6 -1.162 4.405 -5.535 47 1HD PRO 6 1HD PRO 6 -2.903 4.008 -3.495 48 2HD PRO 6 2HD PRO 6 -2.932 5.463 -4.510 49 H GLU 7 H GLU 7 -4.336 1.815 -4.332 50 HA GLU 7 HA GLU 7 -4.555 -0.652 -5.894 51 1HB GLU 7 1HB GLU 7 -3.625 -0.013 -3.124 52 2HB GLU 7 2HB GLU 7 -4.212 -1.631 -3.478 53 1HG GLU 7 1HG GLU 7 -2.372 -0.819 -5.511 54 2HG GLU 7 2HG GLU 7 -1.647 -0.574 -3.923 55 H CYS 8 H CYS 8 -6.076 0.928 -3.049 56 HA CYS 8 HA CYS 8 -8.408 -0.816 -3.456 57 1HB CYS 8 1HB CYS 8 -9.066 -0.356 -1.198 58 2HB CYS 8 2HB CYS 8 -7.409 -0.880 -1.211 59 HG CYS 8 HG CYS 8 -8.002 2.153 -0.975 60 HA PRO 9 HA PRO 9 -11.065 2.481 -4.511 61 1HB PRO 9 1HB PRO 9 -13.419 1.466 -3.761 62 2HB PRO 9 2HB PRO 9 -12.446 0.690 -5.015 63 1HG PRO 9 1HG PRO 9 -12.792 -0.066 -2.146 64 2HG PRO 9 2HG PRO 9 -12.665 -1.108 -3.573 65 1HD PRO 9 1HD PRO 9 -10.575 -0.506 -1.817 66 2HD PRO 9 2HD PRO 9 -10.387 -1.155 -3.450 67 H LYS 10 H LYS 10 -10.384 1.912 -1.254 68 HA LYS 10 HA LYS 10 -12.355 3.287 0.136 69 1HB LYS 10 1HB LYS 10 -9.558 2.505 0.649 70 2HB LYS 10 2HB LYS 10 -10.143 3.858 1.605 71 1HG LYS 10 1HG LYS 10 -10.647 2.066 2.952 72 2HG LYS 10 2HG LYS 10 -12.168 2.308 2.090 73 1HD LYS 10 1HD LYS 10 -10.210 0.486 0.827 74 2HD LYS 10 2HD LYS 10 -10.962 -0.082 2.319 75 1HE LYS 10 1HE LYS 10 -12.569 1.019 0.029 76 2HE LYS 10 2HE LYS 10 -12.116 -0.682 0.125 77 1HZ LYS 10 1HZ LYS 10 -14.274 -0.437 1.054 78 2HZ LYS 10 2HZ LYS 10 -13.785 0.838 2.051 79 3HZ LYS 10 3HZ LYS 10 -13.214 -0.728 2.341 80 H ARG 11 H ARG 11 -12.876 5.334 0.398 81 HA ARG 11 HA ARG 11 -11.233 7.381 -0.913 82 1HB ARG 11 1HB ARG 11 -13.318 8.797 -0.702 83 2HB ARG 11 2HB ARG 11 -13.447 7.409 -1.772 84 1HG ARG 11 1HG ARG 11 -14.252 6.766 0.940 85 2HG ARG 11 2HG ARG 11 -15.188 8.097 0.261 86 1HD ARG 11 1HD ARG 11 -14.716 5.572 -1.287 87 2HD ARG 11 2HD ARG 11 -16.026 5.695 -0.114 88 HE ARG 11 HE ARG 11 -16.068 7.871 -1.947 89 1HH1 ARG 11 1HH1 ARG 11 -16.882 4.477 -1.660 90 2HH1 ARG 11 2HH1 ARG 11 -18.130 4.550 -2.858 91 1HH2 ARG 11 1HH2 ARG 11 -17.709 7.961 -3.524 92 2HH2 ARG 11 2HH2 ARG 11 -18.599 6.527 -3.918 93 H PHE 12 H PHE 12 -9.992 8.605 0.321 94 HA PHE 12 HA PHE 12 -10.600 8.848 3.184 95 1HB PHE 12 1HB PHE 12 -8.051 9.570 1.732 96 2HB PHE 12 2HB PHE 12 -8.285 9.544 3.469 97 HD1 PHE 12 HD1 PHE 12 -7.159 7.848 4.487 98 HD2 PHE 12 HD2 PHE 12 -8.909 7.106 0.677 99 HE1 PHE 12 HE1 PHE 12 -6.332 5.535 4.560 100 HE2 PHE 12 HE2 PHE 12 -8.091 4.790 0.751 101 HZ PHE 12 HZ PHE 12 -6.792 3.997 2.690 102 H MET 13 H MET 13 -9.681 11.062 4.081 103 HA MET 13 HA MET 13 -11.256 13.119 2.796 104 1HB MET 13 1HB MET 13 -11.019 12.607 5.344 105 2HB MET 13 2HB MET 13 -9.562 13.583 5.225 106 1HG MET 13 1HG MET 13 -10.742 15.448 5.311 107 2HG MET 13 2HG MET 13 -11.734 14.939 3.947 108 1HE MET 13 1HE MET 13 -12.710 14.452 8.408 109 2HE MET 13 2HE MET 13 -11.421 15.436 7.717 110 3HE MET 13 3HE MET 13 -11.284 13.678 7.716 111 H ARG 14 H ARG 14 -7.818 12.498 3.428 112 HA ARG 14 HA ARG 14 -7.168 14.664 1.542 113 1HB ARG 14 1HB ARG 14 -5.877 14.172 4.230 114 2HB ARG 14 2HB ARG 14 -5.175 15.200 2.990 115 1HG ARG 14 1HG ARG 14 -6.250 16.813 4.131 116 2HG ARG 14 2HG ARG 14 -7.615 16.298 3.139 117 1HD ARG 14 1HD ARG 14 -8.742 15.565 4.916 118 2HD ARG 14 2HD ARG 14 -7.349 14.670 5.518 119 HE ARG 14 HE ARG 14 -8.271 17.222 6.408 120 1HH1 ARG 14 1HH1 ARG 14 -5.400 15.248 6.041 121 2HH1 ARG 14 2HH1 ARG 14 -4.535 16.057 7.303 122 1HH2 ARG 14 1HH2 ARG 14 -7.128 18.279 8.073 123 2HH2 ARG 14 2HH2 ARG 14 -5.516 17.777 8.458 124 H SER 15 H SER 15 -5.054 14.489 0.559 125 HA SER 15 HA SER 15 -4.502 11.962 -0.478 126 1HB SER 15 1HB SER 15 -2.451 14.171 -0.311 127 2HB SER 15 2HB SER 15 -2.635 12.947 -1.567 128 HG SER 15 HG SER 15 -3.486 14.874 -2.315 129 H ASP 16 H ASP 16 -2.953 13.692 2.206 130 HA ASP 16 HA ASP 16 -0.874 11.844 2.644 131 1HB ASP 16 1HB ASP 16 -0.898 12.833 5.020 132 2HB ASP 16 2HB ASP 16 -0.550 13.914 3.677 133 H HIS 17 H HIS 17 -4.225 11.888 3.726 134 HA HIS 17 HA HIS 17 -4.110 10.005 5.779 135 1HB HIS 17 1HB HIS 17 -6.266 10.674 3.782 136 2HB HIS 17 2HB HIS 17 -6.500 9.427 4.997 137 HD1 HIS 17 HD1 HIS 17 -8.464 11.028 5.844 138 HD2 HIS 17 HD2 HIS 17 -4.602 12.470 6.348 139 HE1 HIS 17 HE1 HIS 17 -8.660 12.907 7.502 140 HE2 HIS 17 HE2 HIS 17 -6.293 13.683 7.882 141 H LEU 18 H LEU 18 -3.901 9.602 2.321 142 HA LEU 18 HA LEU 18 -4.124 6.696 2.491 143 1HB LEU 18 1HB LEU 18 -3.582 8.437 0.098 144 2HB LEU 18 2HB LEU 18 -3.945 6.726 0.072 145 HG LEU 18 HG LEU 18 -6.188 7.355 1.113 146 1HD1 LEU 18 1HD1 LEU 18 -5.067 10.032 0.448 147 2HD1 LEU 18 2HD1 LEU 18 -6.038 9.529 1.830 148 3HD1 LEU 18 3HD1 LEU 18 -6.794 9.746 0.251 149 1HD2 LEU 18 1HD2 LEU 18 -5.208 7.626 -1.626 150 2HD2 LEU 18 2HD2 LEU 18 -6.757 8.410 -1.318 151 3HD2 LEU 18 3HD2 LEU 18 -6.561 6.690 -0.988 152 H SER 19 H SER 19 -1.824 9.147 1.332 153 HA SER 19 HA SER 19 0.274 7.714 0.502 154 1HB SER 19 1HB SER 19 0.417 10.111 0.549 155 2HB SER 19 2HB SER 19 0.361 10.141 2.312 156 HG SER 19 HG SER 19 2.468 9.472 0.597 157 H LYS 20 H LYS 20 -0.523 8.144 3.935 158 HA LYS 20 HA LYS 20 1.746 6.546 4.768 159 1HB LYS 20 1HB LYS 20 0.656 8.514 6.055 160 2HB LYS 20 2HB LYS 20 -0.553 7.334 6.542 161 1HG LYS 20 1HG LYS 20 2.276 6.572 6.932 162 2HG LYS 20 2HG LYS 20 1.643 7.854 7.965 163 1HD LYS 20 1HD LYS 20 -0.084 5.482 7.664 164 2HD LYS 20 2HD LYS 20 1.432 5.219 8.525 165 1HE LYS 20 1HE LYS 20 -0.264 7.569 9.236 166 2HE LYS 20 2HE LYS 20 -0.730 5.968 9.808 167 1HZ LYS 20 1HZ LYS 20 1.887 7.288 10.295 168 2HZ LYS 20 2HZ LYS 20 1.452 5.746 10.834 169 3HZ LYS 20 3HZ LYS 20 0.643 7.106 11.427 170 H HIS 21 H HIS 21 -1.694 6.128 4.218 171 HA HIS 21 HA HIS 21 -1.821 3.528 5.441 172 1HB HIS 21 1HB HIS 21 -3.901 4.455 5.574 173 2HB HIS 21 2HB HIS 21 -3.709 5.367 4.085 174 HD1 HIS 21 HD1 HIS 21 -5.726 2.761 5.376 175 HD2 HIS 21 HD2 HIS 21 -3.750 3.365 1.782 176 HE1 HIS 21 HE1 HIS 21 -6.889 1.295 3.672 177 H ILE 22 H ILE 22 -1.276 4.751 2.173 178 HA ILE 22 HA ILE 22 -1.824 2.340 0.824 179 HB ILE 22 HB ILE 22 -0.145 3.318 -0.925 180 1HG1 ILE 22 1HG1 ILE 22 -0.788 6.003 -0.166 181 2HG1 ILE 22 2HG1 ILE 22 0.080 5.210 1.142 182 1HG2 ILE 22 1HG2 ILE 22 -2.891 4.267 -0.227 183 2HG2 ILE 22 2HG2 ILE 22 -2.366 3.238 -1.559 184 3HG2 ILE 22 3HG2 ILE 22 -2.033 4.969 -1.599 185 1HD1 ILE 22 1HD1 ILE 22 1.041 5.242 -1.699 186 2HD1 ILE 22 2HD1 ILE 22 1.932 4.732 -0.265 187 3HD1 ILE 22 3HD1 ILE 22 1.516 6.431 -0.487 188 H THR 23 H THR 23 1.252 3.629 2.007 189 HA THR 23 HA THR 23 2.914 1.639 1.055 190 HB THR 23 HB THR 23 3.129 3.137 3.677 191 HG1 THR 23 HG1 THR 23 3.335 4.689 2.256 192 1HG2 THR 23 1HG2 THR 23 5.598 2.806 3.336 193 2HG2 THR 23 2HG2 THR 23 5.185 1.560 2.158 194 3HG2 THR 23 3HG2 THR 23 4.694 1.380 3.842 195 H LEU 24 H LEU 24 0.657 1.448 3.706 196 HA LEU 24 HA LEU 24 1.716 -1.175 4.498 197 1HB LEU 24 1HB LEU 24 0.116 -0.996 6.391 198 2HB LEU 24 2HB LEU 24 1.308 0.293 6.356 199 HG LEU 24 HG LEU 24 -0.700 1.390 4.919 200 1HD1 LEU 24 1HD1 LEU 24 -2.358 0.482 7.129 201 2HD1 LEU 24 2HD1 LEU 24 -1.949 -0.795 5.982 202 3HD1 LEU 24 3HD1 LEU 24 -2.744 0.678 5.417 203 1HD2 LEU 24 1HD2 LEU 24 0.584 2.425 6.745 204 2HD2 LEU 24 2HD2 LEU 24 -0.404 1.548 7.913 205 3HD2 LEU 24 3HD2 LEU 24 -1.143 2.760 6.867 206 H HIS 25 H HIS 25 -1.253 0.407 3.349 207 HA HIS 25 HA HIS 25 -2.797 -1.959 3.323 208 1HB HIS 25 1HB HIS 25 -4.454 -0.516 2.980 209 2HB HIS 25 2HB HIS 25 -3.298 0.788 2.853 210 HD1 HIS 25 HD1 HIS 25 -4.957 -1.772 0.569 211 HD2 HIS 25 HD2 HIS 25 -3.376 2.072 0.499 212 HE1 HIS 25 HE1 HIS 25 -5.481 -0.827 -1.714 213 H GLU 26 H GLU 26 -0.522 -0.560 1.066 214 HA GLU 26 HA GLU 26 -1.363 -2.144 -1.165 215 1HB GLU 26 1HB GLU 26 0.648 -1.442 -2.257 216 2HB GLU 26 2HB GLU 26 0.031 -0.060 -1.365 217 1HG GLU 26 1HG GLU 26 1.660 -0.655 0.460 218 2HG GLU 26 2HG GLU 26 2.361 -1.820 -0.660 219 H LEU 27 H LEU 27 0.315 -2.767 1.758 220 HA LEU 27 HA LEU 27 1.597 -5.190 0.704 221 1HB LEU 27 1HB LEU 27 1.809 -3.616 3.231 222 2HB LEU 27 2HB LEU 27 2.238 -5.315 3.266 223 1HD1 LEU 27 1HD1 LEU 27 4.368 -2.196 1.587 224 2HD1 LEU 27 2HD1 LEU 27 2.607 -2.278 1.526 225 3HD1 LEU 27 3HD1 LEU 27 3.571 -3.035 0.257 226 1HD2 LEU 27 1HD2 LEU 27 4.649 -4.982 3.723 227 2HD2 LEU 27 2HD2 LEU 27 4.191 -3.299 3.985 228 3HD2 LEU 27 3HD2 LEU 27 5.508 -3.694 2.878 229 H LEU 28 H LEU 28 -0.697 -4.258 3.271 230 HA LEU 28 HA LEU 28 -1.511 -7.035 3.610 231 1HB LEU 28 1HB LEU 28 -2.531 -4.589 5.053 232 2HB LEU 28 2HB LEU 28 -2.750 -6.261 5.529 233 HG LEU 28 HG LEU 28 -0.042 -4.947 5.390 234 1HD1 LEU 28 1HD1 LEU 28 -1.395 -3.725 6.989 235 2HD1 LEU 28 2HD1 LEU 28 -0.196 -4.710 7.827 236 3HD1 LEU 28 3HD1 LEU 28 -1.878 -5.234 7.764 237 1HD2 LEU 28 1HD2 LEU 28 -0.002 -7.369 5.304 238 2HD2 LEU 28 2HD2 LEU 28 -1.041 -7.461 6.726 239 3HD2 LEU 28 3HD2 LEU 28 0.591 -6.810 6.867 240 H GLY 29 H GLY 29 -4.142 -6.876 4.273 241 1HA GLY 29 1HA GLY 29 -5.764 -5.392 2.488 242 2HA GLY 29 2HA GLY 29 -5.468 -6.992 1.826 243 H GLU 30 H GLU 30 -6.802 -5.241 4.588 244 HA GLU 30 HA GLU 30 -8.286 -7.656 5.378 245 1HB GLU 30 1HB GLU 30 -7.541 -5.146 6.870 246 2HB GLU 30 2HB GLU 30 -8.771 -6.250 7.470 247 1HG GLU 30 1HG GLU 30 -6.786 -6.838 8.573 248 2HG GLU 30 2HG GLU 30 -7.024 -8.069 7.334 249 H GLU 31 H GLU 31 -10.474 -7.728 5.344 250 HA GLU 31 HA GLU 31 -11.860 -5.406 4.189 251 1HB GLU 31 1HB GLU 31 -12.531 -8.350 4.174 252 2HB GLU 31 2HB GLU 31 -13.646 -7.107 3.623 253 1HG GLU 31 1HG GLU 31 -12.214 -6.490 1.838 254 2HG GLU 31 2HG GLU 31 -10.891 -7.465 2.477 255 H ARG 32 H ARG 32 -11.532 -4.819 6.674 256 HA ARG 32 HA ARG 32 -13.861 -5.779 8.191 257 1HB ARG 32 1HB ARG 32 -11.428 -5.819 9.120 258 2HB ARG 32 2HB ARG 32 -11.669 -4.095 9.366 259 1HG ARG 32 1HG ARG 32 -13.481 -4.482 10.862 260 2HG ARG 32 2HG ARG 32 -13.506 -6.204 10.475 261 1HD ARG 32 1HD ARG 32 -11.129 -6.287 11.360 262 2HD ARG 32 2HD ARG 32 -11.412 -4.667 11.995 263 HE ARG 32 HE ARG 32 -12.468 -7.150 13.011 264 1HH1 ARG 32 1HH1 ARG 32 -12.869 -3.670 12.932 265 2HH1 ARG 32 2HH1 ARG 32 -13.772 -3.618 14.407 266 1HH2 ARG 32 1HH2 ARG 32 -13.659 -7.074 14.953 267 2HH2 ARG 32 2HH2 ARG 32 -14.221 -5.550 15.555 268 H ARG 33 H ARG 33 -12.079 -2.746 7.554 269 HA ARG 33 HA ARG 33 -14.639 -1.336 7.399 270 1HB ARG 33 1HB ARG 33 -12.935 -1.164 9.638 271 2HB ARG 33 2HB ARG 33 -12.716 0.335 8.747 272 1HG ARG 33 1HG ARG 33 -15.080 0.793 8.845 273 2HG ARG 33 2HG ARG 33 -15.381 -0.770 9.608 274 1HD ARG 33 1HD ARG 33 -15.334 0.526 11.477 275 2HD ARG 33 2HD ARG 33 -13.612 0.174 11.350 276 HE ARG 33 HE ARG 33 -13.223 2.375 10.821 277 1HH1 ARG 33 1HH1 ARG 33 -16.668 1.761 10.663 278 2HH1 ARG 33 2HH1 ARG 33 -17.083 3.435 10.517 279 1HH2 ARG 33 1HH2 ARG 33 -13.776 4.577 10.632 280 2HH2 ARG 33 2HH2 ARG 33 -15.441 5.034 10.499 Start of MODEL 4 1 H TYR 1 H TYR 1 -14.590 13.950 1.577 2 HA TYR 1 HA TYR 1 -12.271 12.149 1.562 3 1HB TYR 1 1HB TYR 1 -15.202 11.683 0.962 4 2HB TYR 1 2HB TYR 1 -13.949 10.456 1.115 5 HD1 TYR 1 HD1 TYR 1 -12.885 10.089 3.382 6 HD2 TYR 1 HD2 TYR 1 -16.384 12.453 2.848 7 HE1 TYR 1 HE1 TYR 1 -13.389 9.877 5.780 8 HE2 TYR 1 HE2 TYR 1 -16.896 12.246 5.244 9 HH TYR 1 HH TYR 1 -16.126 10.254 7.127 10 H LYS 2 H LYS 2 -11.087 12.855 -0.178 11 HA LYS 2 HA LYS 2 -12.318 12.470 -2.787 12 1HB LYS 2 1HB LYS 2 -12.017 15.045 -1.757 13 2HB LYS 2 2HB LYS 2 -10.658 14.854 -2.853 14 1HG LYS 2 1HG LYS 2 -13.428 14.137 -3.723 15 2HG LYS 2 2HG LYS 2 -12.873 15.812 -3.753 16 1HD LYS 2 1HD LYS 2 -11.441 15.449 -5.476 17 2HD LYS 2 2HD LYS 2 -11.069 13.801 -4.961 18 1HE LYS 2 1HE LYS 2 -13.460 13.240 -5.698 19 2HE LYS 2 2HE LYS 2 -13.428 14.793 -6.532 20 1HZ LYS 2 1HZ LYS 2 -11.481 14.042 -7.764 21 2HZ LYS 2 2HZ LYS 2 -12.791 12.999 -8.007 22 3HZ LYS 2 3HZ LYS 2 -11.533 12.547 -6.971 23 H PHE 3 H PHE 3 -10.558 10.754 -1.602 24 HA PHE 3 HA PHE 3 -8.356 10.824 -3.467 25 1HB PHE 3 1HB PHE 3 -7.878 11.981 -1.015 26 2HB PHE 3 2HB PHE 3 -7.321 10.330 -0.765 27 HD1 PHE 3 HD1 PHE 3 -6.915 13.321 -2.900 28 HD2 PHE 3 HD2 PHE 3 -5.287 9.589 -1.676 29 HE1 PHE 3 HE1 PHE 3 -4.816 13.861 -4.057 30 HE2 PHE 3 HE2 PHE 3 -3.183 10.115 -2.829 31 HZ PHE 3 HZ PHE 3 -2.945 12.258 -4.027 32 H ALA 4 H ALA 4 -8.170 8.823 -4.234 33 HA ALA 4 HA ALA 4 -8.814 6.582 -2.472 34 1HB ALA 4 1HB ALA 4 -9.658 5.365 -4.421 35 2HB ALA 4 2HB ALA 4 -9.352 6.783 -5.425 36 3HB ALA 4 3HB ALA 4 -10.556 6.856 -4.138 37 H CYS 5 H CYS 5 -7.460 4.856 -2.422 38 HA CYS 5 HA CYS 5 -4.784 5.201 -3.227 39 1HB CYS 5 1HB CYS 5 -6.141 2.604 -2.478 40 2HB CYS 5 2HB CYS 5 -4.416 2.949 -2.413 41 HG CYS 5 HG CYS 5 -6.253 3.373 -0.173 42 HA PRO 6 HA PRO 6 -4.696 3.690 -7.376 43 1HB PRO 6 1HB PRO 6 -2.243 2.513 -7.460 44 2HB PRO 6 2HB PRO 6 -2.475 4.265 -7.456 45 1HG PRO 6 1HG PRO 6 -1.778 2.441 -5.188 46 2HG PRO 6 2HG PRO 6 -1.109 4.033 -5.590 47 1HD PRO 6 1HD PRO 6 -2.967 3.689 -3.659 48 2HD PRO 6 2HD PRO 6 -2.889 5.158 -4.650 49 H GLU 7 H GLU 7 -4.453 1.524 -4.687 50 HA GLU 7 HA GLU 7 -4.843 -0.799 -6.441 51 1HB GLU 7 1HB GLU 7 -2.999 -0.620 -4.567 52 2HB GLU 7 2HB GLU 7 -4.329 -1.065 -3.509 53 1HG GLU 7 1HG GLU 7 -3.120 -3.035 -4.128 54 2HG GLU 7 2HG GLU 7 -4.711 -3.075 -4.883 55 H CYS 8 H CYS 8 -6.068 0.546 -3.344 56 HA CYS 8 HA CYS 8 -8.542 -0.983 -3.773 57 1HB CYS 8 1HB CYS 8 -8.983 -0.842 -1.464 58 2HB CYS 8 2HB CYS 8 -7.304 -1.244 -1.608 59 HG CYS 8 HG CYS 8 -7.199 0.586 0.086 60 HA PRO 9 HA PRO 9 -11.056 2.532 -4.314 61 1HB PRO 9 1HB PRO 9 -13.382 1.669 -3.311 62 2HB PRO 9 2HB PRO 9 -12.637 0.898 -4.715 63 1HG PRO 9 1HG PRO 9 -12.694 0.001 -1.867 64 2HG PRO 9 2HG PRO 9 -12.824 -0.961 -3.350 65 1HD PRO 9 1HD PRO 9 -10.499 -0.629 -1.840 66 2HD PRO 9 2HD PRO 9 -10.554 -1.179 -3.516 67 H LYS 10 H LYS 10 -9.970 1.872 -1.216 68 HA LYS 10 HA LYS 10 -11.627 3.217 0.528 69 1HB LYS 10 1HB LYS 10 -8.614 3.034 0.493 70 2HB LYS 10 2HB LYS 10 -9.522 3.725 1.831 71 1HG LYS 10 1HG LYS 10 -10.372 1.039 0.978 72 2HG LYS 10 2HG LYS 10 -8.760 1.146 1.688 73 1HD LYS 10 1HD LYS 10 -9.579 1.956 3.721 74 2HD LYS 10 2HD LYS 10 -11.126 2.428 3.013 75 1HE LYS 10 1HE LYS 10 -11.590 0.495 4.266 76 2HE LYS 10 2HE LYS 10 -11.513 -0.049 2.591 77 1HZ LYS 10 1HZ LYS 10 -9.419 -0.358 4.671 78 2HZ LYS 10 2HZ LYS 10 -9.173 -0.711 3.035 79 3HZ LYS 10 3HZ LYS 10 -10.313 -1.586 3.926 80 H ARG 11 H ARG 11 -12.340 5.226 0.631 81 HA ARG 11 HA ARG 11 -10.856 7.334 -0.782 82 1HB ARG 11 1HB ARG 11 -13.083 8.591 -0.578 83 2HB ARG 11 2HB ARG 11 -13.007 7.246 -1.708 84 1HG ARG 11 1HG ARG 11 -14.276 5.855 -0.315 85 2HG ARG 11 2HG ARG 11 -14.031 6.894 1.089 86 1HD ARG 11 1HD ARG 11 -15.297 8.302 -1.112 87 2HD ARG 11 2HD ARG 11 -16.222 6.890 -0.608 88 HE ARG 11 HE ARG 11 -15.894 9.336 0.830 89 1HH1 ARG 11 1HH1 ARG 11 -16.412 5.894 1.230 90 2HH1 ARG 11 2HH1 ARG 11 -17.183 6.065 2.770 91 1HH2 ARG 11 1HH2 ARG 11 -16.910 9.550 2.864 92 2HH2 ARG 11 2HH2 ARG 11 -17.464 8.137 3.697 93 H PHE 12 H PHE 12 -9.582 8.477 0.517 94 HA PHE 12 HA PHE 12 -10.431 8.978 3.284 95 1HB PHE 12 1HB PHE 12 -7.713 9.615 2.132 96 2HB PHE 12 2HB PHE 12 -8.163 9.433 3.822 97 HD1 PHE 12 HD1 PHE 12 -7.775 7.423 4.896 98 HD2 PHE 12 HD2 PHE 12 -7.971 7.495 0.648 99 HE1 PHE 12 HE1 PHE 12 -7.092 5.060 4.825 100 HE2 PHE 12 HE2 PHE 12 -7.296 5.136 0.571 101 HZ PHE 12 HZ PHE 12 -6.850 3.911 2.658 102 H MET 13 H MET 13 -9.862 11.177 4.171 103 HA MET 13 HA MET 13 -11.069 13.176 2.488 104 1HB MET 13 1HB MET 13 -11.443 12.890 4.989 105 2HB MET 13 2HB MET 13 -9.857 13.618 5.212 106 1HG MET 13 1HG MET 13 -10.555 15.685 4.433 107 2HG MET 13 2HG MET 13 -11.953 15.010 3.598 108 1HE MET 13 1HE MET 13 -13.688 13.473 5.195 109 2HE MET 13 2HE MET 13 -14.349 15.005 4.625 110 3HE MET 13 3HE MET 13 -14.583 14.513 6.303 111 H ARG 14 H ARG 14 -7.837 12.560 3.791 112 HA ARG 14 HA ARG 14 -6.830 14.787 2.137 113 1HB ARG 14 1HB ARG 14 -5.584 13.654 4.649 114 2HB ARG 14 2HB ARG 14 -4.969 15.003 3.706 115 1HG ARG 14 1HG ARG 14 -6.055 16.260 5.198 116 2HG ARG 14 2HG ARG 14 -7.491 15.849 4.259 117 1HD ARG 14 1HD ARG 14 -8.123 14.160 5.763 118 2HD ARG 14 2HD ARG 14 -6.533 14.119 6.517 119 HE ARG 14 HE ARG 14 -8.694 15.942 7.096 120 1HH1 ARG 14 1HH1 ARG 14 -5.249 15.367 7.363 121 2HH1 ARG 14 2HH1 ARG 14 -5.052 16.435 8.712 122 1HH2 ARG 14 1HH2 ARG 14 -8.426 17.347 8.870 123 2HH2 ARG 14 2HH2 ARG 14 -6.855 17.560 9.567 124 H SER 15 H SER 15 -4.919 14.482 0.965 125 HA SER 15 HA SER 15 -4.567 11.897 -0.112 126 1HB SER 15 1HB SER 15 -2.930 12.843 -1.513 127 2HB SER 15 2HB SER 15 -4.090 14.139 -1.240 128 HG SER 15 HG SER 15 -1.451 13.947 -0.484 129 H ASP 16 H ASP 16 -2.879 13.694 2.401 130 HA ASP 16 HA ASP 16 -0.651 11.944 2.617 131 1HB ASP 16 1HB ASP 16 -0.544 12.962 5.007 132 2HB ASP 16 2HB ASP 16 -0.267 14.008 3.622 133 H HIS 17 H HIS 17 -3.847 12.025 4.109 134 HA HIS 17 HA HIS 17 -3.497 10.032 6.054 135 1HB HIS 17 1HB HIS 17 -5.846 11.117 4.544 136 2HB HIS 17 2HB HIS 17 -6.060 9.655 5.496 137 HD1 HIS 17 HD1 HIS 17 -7.669 10.952 7.082 138 HD2 HIS 17 HD2 HIS 17 -3.783 12.415 7.001 139 HE1 HIS 17 HE1 HIS 17 -7.495 12.504 9.052 140 HE2 HIS 17 HE2 HIS 17 -5.166 13.454 8.922 141 H LEU 18 H LEU 18 -4.280 9.892 2.631 142 HA LEU 18 HA LEU 18 -4.609 7.039 2.558 143 1HB LEU 18 1HB LEU 18 -5.878 8.515 1.148 144 2HB LEU 18 2HB LEU 18 -4.422 9.177 0.447 145 HG LEU 18 HG LEU 18 -5.090 6.268 0.140 146 1HD1 LEU 18 1HD1 LEU 18 -6.600 8.498 -0.802 147 2HD1 LEU 18 2HD1 LEU 18 -6.879 6.773 -1.073 148 3HD1 LEU 18 3HD1 LEU 18 -5.840 7.686 -2.171 149 1HD2 LEU 18 1HD2 LEU 18 -3.245 8.245 -1.087 150 2HD2 LEU 18 2HD2 LEU 18 -3.932 7.007 -2.137 151 3HD2 LEU 18 3HD2 LEU 18 -2.992 6.538 -0.721 152 H SER 19 H SER 19 -2.172 9.435 1.664 153 HA SER 19 HA SER 19 -0.383 7.768 0.331 154 1HB SER 19 1HB SER 19 -0.108 10.178 0.266 155 2HB SER 19 2HB SER 19 0.142 10.239 2.011 156 HG SER 19 HG SER 19 1.860 9.309 -0.011 157 H LYS 20 H LYS 20 -1.024 8.234 3.725 158 HA LYS 20 HA LYS 20 1.285 6.719 4.588 159 1HB LYS 20 1HB LYS 20 0.039 8.674 5.826 160 2HB LYS 20 2HB LYS 20 -1.029 7.388 6.370 161 1HG LYS 20 1HG LYS 20 1.346 6.282 6.956 162 2HG LYS 20 2HG LYS 20 1.754 7.990 7.123 163 1HD LYS 20 1HD LYS 20 0.955 7.748 9.209 164 2HD LYS 20 2HD LYS 20 -0.625 7.883 8.435 165 1HE LYS 20 1HE LYS 20 0.745 5.229 8.735 166 2HE LYS 20 2HE LYS 20 -0.205 5.919 10.050 167 1HZ LYS 20 1HZ LYS 20 -1.148 5.165 7.342 168 2HZ LYS 20 2HZ LYS 20 -2.074 6.091 8.412 169 3HZ LYS 20 3HZ LYS 20 -1.631 4.512 8.826 170 H HIS 21 H HIS 21 -2.158 6.214 3.983 171 HA HIS 21 HA HIS 21 -2.225 3.644 5.265 172 1HB HIS 21 1HB HIS 21 -4.347 4.495 5.249 173 2HB HIS 21 2HB HIS 21 -4.127 5.310 3.706 174 HD1 HIS 21 HD1 HIS 21 -5.984 2.606 5.114 175 HD2 HIS 21 HD2 HIS 21 -3.994 3.231 1.531 176 HE1 HIS 21 HE1 HIS 21 -6.975 0.968 3.458 177 H ILE 22 H ILE 22 -1.651 4.781 1.972 178 HA ILE 22 HA ILE 22 -1.944 2.297 0.697 179 HB ILE 22 HB ILE 22 -0.192 3.330 -0.973 180 1HG1 ILE 22 1HG1 ILE 22 -1.170 5.966 -0.364 181 2HG1 ILE 22 2HG1 ILE 22 -0.279 5.305 1.002 182 1HG2 ILE 22 1HG2 ILE 22 -2.060 4.565 -2.055 183 2HG2 ILE 22 2HG2 ILE 22 -3.016 4.309 -0.597 184 3HG2 ILE 22 3HG2 ILE 22 -2.484 2.928 -1.556 185 1HD1 ILE 22 1HD1 ILE 22 1.091 6.629 -0.598 186 2HD1 ILE 22 2HD1 ILE 22 0.788 5.377 -1.802 187 3HD1 ILE 22 3HD1 ILE 22 1.669 4.987 -0.325 188 H THR 23 H THR 23 0.953 3.792 2.056 189 HA THR 23 HA THR 23 2.789 1.881 1.244 190 HB THR 23 HB THR 23 2.847 3.302 3.912 191 HG1 THR 23 HG1 THR 23 2.824 5.020 2.706 192 1HG2 THR 23 1HG2 THR 23 4.634 1.738 3.782 193 2HG2 THR 23 2HG2 THR 23 5.299 3.347 3.499 194 3HG2 THR 23 3HG2 THR 23 5.037 2.249 2.144 195 H LEU 24 H LEU 24 0.447 1.693 3.843 196 HA LEU 24 HA LEU 24 1.567 -0.845 4.778 197 1HB LEU 24 1HB LEU 24 -0.173 -0.683 6.551 198 2HB LEU 24 2HB LEU 24 0.959 0.658 6.540 199 HG LEU 24 HG LEU 24 -0.986 1.647 4.962 200 1HD1 LEU 24 1HD1 LEU 24 -3.027 0.824 5.293 201 2HD1 LEU 24 2HD1 LEU 24 -2.773 0.654 7.031 202 3HD1 LEU 24 3HD1 LEU 24 -2.207 -0.603 5.932 203 1HD2 LEU 24 1HD2 LEU 24 -1.058 1.837 7.960 204 2HD2 LEU 24 2HD2 LEU 24 -1.604 3.038 6.790 205 3HD2 LEU 24 3HD2 LEU 24 0.116 2.678 6.947 206 H HIS 25 H HIS 25 -1.414 0.478 3.372 207 HA HIS 25 HA HIS 25 -2.804 -1.995 3.334 208 1HB HIS 25 1HB HIS 25 -4.508 -0.631 2.881 209 2HB HIS 25 2HB HIS 25 -3.402 0.715 2.724 210 HD1 HIS 25 HD1 HIS 25 -4.880 -2.027 0.523 211 HD2 HIS 25 HD2 HIS 25 -3.436 1.867 0.299 212 HE1 HIS 25 HE1 HIS 25 -5.362 -1.217 -1.823 213 H GLU 26 H GLU 26 -0.502 -0.473 1.197 214 HA GLU 26 HA GLU 26 -1.011 -2.371 -0.948 215 1HB GLU 26 1HB GLU 26 -0.328 0.007 -1.398 216 2HB GLU 26 2HB GLU 26 1.240 -0.365 -0.694 217 1HG GLU 26 1HG GLU 26 1.501 -0.501 -3.030 218 2HG GLU 26 2HG GLU 26 1.480 -2.159 -2.431 219 H LEU 27 H LEU 27 1.070 -1.950 1.815 220 HA LEU 27 HA LEU 27 3.114 -3.775 1.016 221 1HB LEU 27 1HB LEU 27 3.978 -2.579 2.718 222 2HB LEU 27 2HB LEU 27 2.404 -2.244 3.409 223 1HD1 LEU 27 1HD1 LEU 27 5.453 -3.699 4.131 224 2HD1 LEU 27 2HD1 LEU 27 4.897 -5.056 3.152 225 3HD1 LEU 27 3HD1 LEU 27 4.950 -5.199 4.909 226 1HD2 LEU 27 1HD2 LEU 27 2.044 -3.024 5.565 227 2HD2 LEU 27 2HD2 LEU 27 3.729 -2.507 5.646 228 3HD2 LEU 27 3HD2 LEU 27 3.253 -4.073 6.305 229 H LEU 28 H LEU 28 0.261 -4.095 3.128 230 HA LEU 28 HA LEU 28 0.662 -6.985 3.252 231 1HB LEU 28 1HB LEU 28 -0.115 -5.207 5.149 232 2HB LEU 28 2HB LEU 28 -1.673 -5.783 4.593 233 HG LEU 28 HG LEU 28 -0.871 -7.025 6.552 234 1HD1 LEU 28 1HD1 LEU 28 -0.855 -8.790 4.115 235 2HD1 LEU 28 2HD1 LEU 28 -2.314 -8.081 4.806 236 3HD1 LEU 28 3HD1 LEU 28 -1.352 -9.214 5.753 237 1HD2 LEU 28 1HD2 LEU 28 1.572 -6.779 5.877 238 2HD2 LEU 28 2HD2 LEU 28 1.300 -8.164 4.819 239 3HD2 LEU 28 3HD2 LEU 28 1.079 -8.329 6.560 240 H GLY 29 H GLY 29 -2.075 -4.767 2.595 241 1HA GLY 29 1HA GLY 29 -3.576 -4.902 0.798 242 2HA GLY 29 2HA GLY 29 -2.915 -6.477 0.388 243 H GLU 30 H GLU 30 -4.936 -4.793 2.766 244 HA GLU 30 HA GLU 30 -6.781 -7.022 2.784 245 1HB GLU 30 1HB GLU 30 -6.658 -7.556 5.078 246 2HB GLU 30 2HB GLU 30 -4.991 -7.518 4.524 247 1HG GLU 30 1HG GLU 30 -6.183 -5.067 5.736 248 2HG GLU 30 2HG GLU 30 -5.678 -6.395 6.777 249 H GLU 31 H GLU 31 -8.809 -6.531 3.815 250 HA GLU 31 HA GLU 31 -9.313 -3.638 3.935 251 1HB GLU 31 1HB GLU 31 -11.145 -5.961 3.333 252 2HB GLU 31 2HB GLU 31 -11.724 -4.321 3.595 253 1HG GLU 31 1HG GLU 31 -9.836 -5.211 1.424 254 2HG GLU 31 2HG GLU 31 -11.544 -4.824 1.227 255 H ARG 32 H ARG 32 -11.011 -2.920 5.451 256 HA ARG 32 HA ARG 32 -10.407 -3.735 8.095 257 1HB ARG 32 1HB ARG 32 -11.168 -1.436 7.305 258 2HB ARG 32 2HB ARG 32 -12.798 -2.095 7.265 259 1HG ARG 32 1HG ARG 32 -11.871 -2.786 9.777 260 2HG ARG 32 2HG ARG 32 -11.224 -1.165 9.511 261 1HD ARG 32 1HD ARG 32 -13.375 -0.964 10.554 262 2HD ARG 32 2HD ARG 32 -13.507 -0.416 8.884 263 HE ARG 32 HE ARG 32 -14.191 -3.177 9.192 264 1HH1 ARG 32 1HH1 ARG 32 -15.431 0.081 9.517 265 2HH1 ARG 32 2HH1 ARG 32 -17.079 -0.393 9.283 266 1HH2 ARG 32 1HH2 ARG 32 -16.362 -3.796 8.886 267 2HH2 ARG 32 2HH2 ARG 32 -17.609 -2.595 8.927 268 H ARG 33 H ARG 33 -11.427 -5.068 9.486 269 HA ARG 33 HA ARG 33 -13.280 -6.981 8.459 270 1HB ARG 33 1HB ARG 33 -12.249 -6.483 11.256 271 2HB ARG 33 2HB ARG 33 -13.301 -7.824 10.829 272 1HG ARG 33 1HG ARG 33 -10.669 -7.382 9.459 273 2HG ARG 33 2HG ARG 33 -10.801 -8.280 10.973 274 1HD ARG 33 1HD ARG 33 -10.984 -10.000 9.480 275 2HD ARG 33 2HD ARG 33 -12.684 -9.565 9.652 276 HE ARG 33 HE ARG 33 -11.419 -8.143 7.524 277 1HH1 ARG 33 1HH1 ARG 33 -12.867 -11.216 8.369 278 2HH1 ARG 33 2HH1 ARG 33 -13.300 -11.600 6.737 279 1HH2 ARG 33 1HH2 ARG 33 -12.002 -8.650 5.377 280 2HH2 ARG 33 2HH2 ARG 33 -12.811 -10.144 5.039 Start of MODEL 5 1 H TYR 1 H TYR 1 -12.704 15.192 1.315 2 HA TYR 1 HA TYR 1 -12.372 12.923 1.260 3 1HB TYR 1 1HB TYR 1 -14.274 11.363 0.801 4 2HB TYR 1 2HB TYR 1 -14.402 12.195 2.344 5 HD1 TYR 1 HD1 TYR 1 -15.952 11.585 -0.858 6 HD2 TYR 1 HD2 TYR 1 -16.019 14.107 2.569 7 HE1 TYR 1 HE1 TYR 1 -18.207 12.347 -1.470 8 HE2 TYR 1 HE2 TYR 1 -18.274 14.876 1.966 9 HH TYR 1 HH TYR 1 -19.574 14.863 -0.693 10 H LYS 2 H LYS 2 -11.243 12.827 -0.559 11 HA LYS 2 HA LYS 2 -12.434 12.409 -3.085 12 1HB LYS 2 1HB LYS 2 -11.486 14.517 -4.173 13 2HB LYS 2 2HB LYS 2 -12.952 14.705 -3.222 14 1HG LYS 2 1HG LYS 2 -11.942 15.985 -1.661 15 2HG LYS 2 2HG LYS 2 -10.411 15.117 -1.780 16 1HD LYS 2 1HD LYS 2 -9.901 16.262 -3.865 17 2HD LYS 2 2HD LYS 2 -11.459 17.089 -3.810 18 1HE LYS 2 1HE LYS 2 -9.959 18.673 -2.984 19 2HE LYS 2 2HE LYS 2 -10.686 17.982 -1.534 20 1HZ LYS 2 1HZ LYS 2 -8.266 18.216 -1.361 21 2HZ LYS 2 2HZ LYS 2 -8.064 17.166 -2.671 22 3HZ LYS 2 3HZ LYS 2 -8.751 16.601 -1.231 23 H PHE 3 H PHE 3 -10.616 10.906 -1.816 24 HA PHE 3 HA PHE 3 -8.408 10.907 -3.651 25 1HB PHE 3 1HB PHE 3 -7.939 12.508 -1.554 26 2HB PHE 3 2HB PHE 3 -7.470 10.976 -0.829 27 HD1 PHE 3 HD1 PHE 3 -6.664 13.482 -3.357 28 HD2 PHE 3 HD2 PHE 3 -5.544 9.760 -1.643 29 HE1 PHE 3 HE1 PHE 3 -4.460 13.649 -4.437 30 HE2 PHE 3 HE2 PHE 3 -3.337 9.911 -2.713 31 HZ PHE 3 HZ PHE 3 -2.793 11.864 -4.118 32 H ALA 4 H ALA 4 -8.563 8.831 -4.222 33 HA ALA 4 HA ALA 4 -8.860 6.806 -2.136 34 1HB ALA 4 1HB ALA 4 -9.662 6.818 -5.024 35 2HB ALA 4 2HB ALA 4 -10.678 6.599 -3.599 36 3HB ALA 4 3HB ALA 4 -9.560 5.326 -4.089 37 H CYS 5 H CYS 5 -7.525 4.993 -2.088 38 HA CYS 5 HA CYS 5 -4.848 5.380 -2.884 39 1HB CYS 5 1HB CYS 5 -6.202 2.819 -2.019 40 2HB CYS 5 2HB CYS 5 -4.467 3.106 -2.059 41 HG CYS 5 HG CYS 5 -5.922 3.503 0.326 42 HA PRO 6 HA PRO 6 -4.637 3.767 -6.988 43 1HB PRO 6 1HB PRO 6 -2.126 2.401 -6.268 44 2HB PRO 6 2HB PRO 6 -2.406 3.689 -7.442 45 1HG PRO 6 1HG PRO 6 -1.118 4.147 -5.135 46 2HG PRO 6 2HG PRO 6 -2.189 5.358 -5.865 47 1HD PRO 6 1HD PRO 6 -2.709 3.500 -3.575 48 2HD PRO 6 2HD PRO 6 -3.162 5.207 -3.769 49 H GLU 7 H GLU 7 -4.388 1.631 -4.238 50 HA GLU 7 HA GLU 7 -4.832 -0.716 -5.931 51 1HB GLU 7 1HB GLU 7 -3.604 -0.264 -3.304 52 2HB GLU 7 2HB GLU 7 -4.637 -1.685 -3.379 53 1HG GLU 7 1HG GLU 7 -2.833 -2.734 -4.149 54 2HG GLU 7 2HG GLU 7 -3.185 -1.925 -5.674 55 H CYS 8 H CYS 8 -6.234 0.796 -2.983 56 HA CYS 8 HA CYS 8 -8.641 -0.814 -3.442 57 1HB CYS 8 1HB CYS 8 -9.316 -0.268 -1.184 58 2HB CYS 8 2HB CYS 8 -7.714 -0.948 -1.194 59 HG CYS 8 HG CYS 8 -7.335 1.001 0.307 60 HA PRO 9 HA PRO 9 -11.165 2.562 -4.558 61 1HB PRO 9 1HB PRO 9 -13.566 1.627 -3.841 62 2HB PRO 9 2HB PRO 9 -12.607 0.830 -5.094 63 1HG PRO 9 1HG PRO 9 -13.019 0.054 -2.240 64 2HG PRO 9 2HG PRO 9 -12.898 -0.975 -3.677 65 1HD PRO 9 1HD PRO 9 -10.826 -0.458 -1.875 66 2HD PRO 9 2HD PRO 9 -10.625 -1.096 -3.512 67 H LYS 10 H LYS 10 -10.633 1.891 -1.273 68 HA LYS 10 HA LYS 10 -12.541 3.370 0.079 69 1HB LYS 10 1HB LYS 10 -9.685 2.678 0.657 70 2HB LYS 10 2HB LYS 10 -10.542 3.781 1.724 71 1HG LYS 10 1HG LYS 10 -11.494 1.009 1.030 72 2HG LYS 10 2HG LYS 10 -10.562 1.414 2.472 73 1HD LYS 10 1HD LYS 10 -12.503 1.824 3.488 74 2HD LYS 10 2HD LYS 10 -12.659 3.245 2.454 75 1HE LYS 10 1HE LYS 10 -13.563 1.406 0.751 76 2HE LYS 10 2HE LYS 10 -13.975 0.593 2.261 77 1HZ LYS 10 1HZ LYS 10 -15.804 1.948 1.499 78 2HZ LYS 10 2HZ LYS 10 -14.824 3.325 1.462 79 3HZ LYS 10 3HZ LYS 10 -15.188 2.587 2.940 80 H ARG 11 H ARG 11 -13.043 5.439 0.133 81 HA ARG 11 HA ARG 11 -11.211 7.381 -1.062 82 1HB ARG 11 1HB ARG 11 -13.138 8.887 -1.158 83 2HB ARG 11 2HB ARG 11 -13.499 7.351 -1.931 84 1HG ARG 11 1HG ARG 11 -14.462 6.777 0.463 85 2HG ARG 11 2HG ARG 11 -14.600 8.533 0.560 86 1HD ARG 11 1HD ARG 11 -15.994 8.611 -1.367 87 2HD ARG 11 2HD ARG 11 -15.673 6.919 -1.745 88 HE ARG 11 HE ARG 11 -16.834 7.068 0.802 89 1HH1 ARG 11 1HH1 ARG 11 -17.701 7.583 -2.550 90 2HH1 ARG 11 2HH1 ARG 11 -19.371 7.197 -2.304 91 1HH2 ARG 11 1HH2 ARG 11 -19.030 6.558 1.120 92 2HH2 ARG 11 2HH2 ARG 11 -20.126 6.615 -0.219 93 H PHE 12 H PHE 12 -9.904 8.451 0.239 94 HA PHE 12 HA PHE 12 -10.538 8.724 3.073 95 1HB PHE 12 1HB PHE 12 -8.040 9.528 1.569 96 2HB PHE 12 2HB PHE 12 -8.236 9.547 3.310 97 HD1 PHE 12 HD1 PHE 12 -6.995 7.932 4.333 98 HD2 PHE 12 HD2 PHE 12 -8.870 6.991 0.627 99 HE1 PHE 12 HE1 PHE 12 -6.083 5.651 4.452 100 HE2 PHE 12 HE2 PHE 12 -7.969 4.708 0.747 101 HZ PHE 12 HZ PHE 12 -6.558 4.029 2.655 102 H MET 13 H MET 13 -9.516 11.015 3.904 103 HA MET 13 HA MET 13 -11.220 13.015 2.636 104 1HB MET 13 1HB MET 13 -9.901 12.791 5.318 105 2HB MET 13 2HB MET 13 -10.468 14.352 4.740 106 1HG MET 13 1HG MET 13 -12.693 13.689 4.749 107 2HG MET 13 2HG MET 13 -12.281 11.976 4.758 108 1HE MET 13 1HE MET 13 -13.412 10.908 6.882 109 2HE MET 13 2HE MET 13 -14.411 12.313 6.510 110 3HE MET 13 3HE MET 13 -13.947 11.978 8.178 111 H ARG 14 H ARG 14 -7.811 12.405 3.310 112 HA ARG 14 HA ARG 14 -7.129 14.683 1.573 113 1HB ARG 14 1HB ARG 14 -5.788 13.968 4.186 114 2HB ARG 14 2HB ARG 14 -5.167 15.145 3.040 115 1HG ARG 14 1HG ARG 14 -6.914 16.643 3.454 116 2HG ARG 14 2HG ARG 14 -7.909 15.406 4.225 117 1HD ARG 14 1HD ARG 14 -7.119 16.608 6.037 118 2HD ARG 14 2HD ARG 14 -5.977 15.270 5.941 119 HE ARG 14 HE ARG 14 -5.034 17.472 4.438 120 1HH1 ARG 14 1HH1 ARG 14 -5.439 16.397 7.746 121 2HH1 ARG 14 2HH1 ARG 14 -4.125 17.352 8.345 122 1HH2 ARG 14 1HH2 ARG 14 -3.304 18.726 5.233 123 2HH2 ARG 14 2HH2 ARG 14 -2.913 18.675 6.920 124 H SER 15 H SER 15 -4.918 14.545 0.670 125 HA SER 15 HA SER 15 -4.430 12.026 -0.496 126 1HB SER 15 1HB SER 15 -2.335 13.090 -1.344 127 2HB SER 15 2HB SER 15 -3.777 14.053 -1.650 128 HG SER 15 HG SER 15 -3.057 15.555 -0.344 129 H ASP 16 H ASP 16 -2.837 13.759 2.160 130 HA ASP 16 HA ASP 16 -0.767 11.891 2.591 131 1HB ASP 16 1HB ASP 16 -0.771 12.920 4.961 132 2HB ASP 16 2HB ASP 16 -0.396 13.965 3.598 133 H HIS 17 H HIS 17 -4.108 12.000 3.657 134 HA HIS 17 HA HIS 17 -4.049 10.171 5.758 135 1HB HIS 17 1HB HIS 17 -6.161 10.844 3.717 136 2HB HIS 17 2HB HIS 17 -6.446 9.630 4.954 137 HD1 HIS 17 HD1 HIS 17 -8.387 11.450 5.587 138 HD2 HIS 17 HD2 HIS 17 -4.458 12.505 6.427 139 HE1 HIS 17 HE1 HIS 17 -8.536 13.347 7.232 140 HE2 HIS 17 HE2 HIS 17 -6.148 14.004 7.684 141 H LEU 18 H LEU 18 -3.843 9.677 2.305 142 HA LEU 18 HA LEU 18 -4.144 6.792 2.507 143 1HB LEU 18 1HB LEU 18 -3.422 8.562 0.184 144 2HB LEU 18 2HB LEU 18 -3.643 6.830 0.083 145 HG LEU 18 HG LEU 18 -6.022 7.250 0.908 146 1HD1 LEU 18 1HD1 LEU 18 -5.082 10.031 0.335 147 2HD1 LEU 18 2HD1 LEU 18 -6.031 9.433 1.694 148 3HD1 LEU 18 3HD1 LEU 18 -6.771 9.585 0.101 149 1HD2 LEU 18 1HD2 LEU 18 -6.653 8.049 -1.449 150 2HD2 LEU 18 2HD2 LEU 18 -5.751 6.544 -1.287 151 3HD2 LEU 18 3HD2 LEU 18 -4.918 8.024 -1.758 152 H SER 19 H SER 19 -1.674 9.132 1.486 153 HA SER 19 HA SER 19 0.412 7.614 0.825 154 1HB SER 19 1HB SER 19 0.692 9.981 0.836 155 2HB SER 19 2HB SER 19 0.437 10.078 2.578 156 HG SER 19 HG SER 19 2.460 9.558 2.900 157 H LYS 20 H LYS 20 -0.587 8.133 4.191 158 HA LYS 20 HA LYS 20 1.554 6.521 5.253 159 1HB LYS 20 1HB LYS 20 -0.788 7.986 6.369 160 2HB LYS 20 2HB LYS 20 -0.115 6.677 7.329 161 1HG LYS 20 1HG LYS 20 2.144 7.996 6.708 162 2HG LYS 20 2HG LYS 20 0.992 9.334 6.706 163 1HD LYS 20 1HD LYS 20 0.276 8.743 8.958 164 2HD LYS 20 2HD LYS 20 1.376 7.362 8.960 165 1HE LYS 20 1HE LYS 20 3.286 8.845 8.799 166 2HE LYS 20 2HE LYS 20 2.222 10.245 8.683 167 1HZ LYS 20 1HZ LYS 20 3.099 9.985 10.915 168 2HZ LYS 20 2HZ LYS 20 2.444 8.430 11.025 169 3HZ LYS 20 3HZ LYS 20 1.420 9.772 10.916 170 H HIS 21 H HIS 21 -1.808 6.053 4.349 171 HA HIS 21 HA HIS 21 -1.984 3.423 5.524 172 1HB HIS 21 1HB HIS 21 -4.067 4.383 5.545 173 2HB HIS 21 2HB HIS 21 -3.809 5.244 4.037 174 HD1 HIS 21 HD1 HIS 21 -5.977 2.801 5.266 175 HD2 HIS 21 HD2 HIS 21 -3.625 3.018 1.855 176 HE1 HIS 21 HE1 HIS 21 -7.038 1.249 3.572 177 H ILE 22 H ILE 22 -1.484 4.740 2.253 178 HA ILE 22 HA ILE 22 -1.809 2.308 0.893 179 HB ILE 22 HB ILE 22 -0.299 3.405 -0.881 180 1HG1 ILE 22 1HG1 ILE 22 -0.887 6.068 -0.106 181 2HG1 ILE 22 2HG1 ILE 22 -0.066 5.282 1.239 182 1HG2 ILE 22 1HG2 ILE 22 -2.335 5.203 -1.120 183 2HG2 ILE 22 2HG2 ILE 22 -3.046 3.992 -0.054 184 3HG2 ILE 22 3HG2 ILE 22 -2.413 3.515 -1.629 185 1HD1 ILE 22 1HD1 ILE 22 1.847 4.845 -0.037 186 2HD1 ILE 22 2HD1 ILE 22 1.374 6.490 -0.466 187 3HD1 ILE 22 3HD1 ILE 22 1.001 5.152 -1.554 188 H THR 23 H THR 23 1.171 3.843 2.046 189 HA THR 23 HA THR 23 3.013 2.099 1.041 190 HB THR 23 HB THR 23 3.045 3.309 3.815 191 HG1 THR 23 HG1 THR 23 3.089 5.044 2.616 192 1HG2 THR 23 1HG2 THR 23 4.797 1.731 3.784 193 2HG2 THR 23 2HG2 THR 23 5.534 3.302 3.468 194 3HG2 THR 23 3HG2 THR 23 5.264 2.173 2.141 195 H LEU 24 H LEU 24 0.777 1.449 3.644 196 HA LEU 24 HA LEU 24 2.027 -1.172 4.119 197 1HB LEU 24 1HB LEU 24 0.511 -1.304 6.071 198 2HB LEU 24 2HB LEU 24 1.582 0.087 6.137 199 HG LEU 24 HG LEU 24 -0.577 1.116 4.866 200 1HD1 LEU 24 1HD1 LEU 24 -2.059 -0.094 7.042 201 2HD1 LEU 24 2HD1 LEU 24 -1.565 -1.258 5.813 202 3HD1 LEU 24 3HD1 LEU 24 -2.512 0.161 5.354 203 1HD2 LEU 24 1HD2 LEU 24 -0.984 2.347 6.862 204 2HD2 LEU 24 2HD2 LEU 24 0.749 2.030 6.786 205 3HD2 LEU 24 3HD2 LEU 24 -0.276 1.076 7.858 206 H HIS 25 H HIS 25 -1.024 0.382 3.205 207 HA HIS 25 HA HIS 25 -2.505 -2.007 2.960 208 1HB HIS 25 1HB HIS 25 -4.154 -0.499 2.883 209 2HB HIS 25 2HB HIS 25 -3.025 0.805 2.602 210 HD1 HIS 25 HD1 HIS 25 -5.003 -1.762 0.620 211 HD2 HIS 25 HD2 HIS 25 -3.237 1.979 0.187 212 HE1 HIS 25 HE1 HIS 25 -5.748 -0.875 -1.625 213 H GLU 26 H GLU 26 -0.315 -0.326 0.810 214 HA GLU 26 HA GLU 26 -1.125 -1.681 -1.563 215 1HB GLU 26 1HB GLU 26 0.896 -0.855 -2.555 216 2HB GLU 26 2HB GLU 26 0.253 0.414 -1.525 217 1HG GLU 26 1HG GLU 26 1.867 -0.459 0.251 218 2HG GLU 26 2HG GLU 26 2.631 -1.348 -1.065 219 H LEU 27 H LEU 27 0.621 -2.603 1.262 220 HA LEU 27 HA LEU 27 1.670 -5.001 -0.109 221 1HB LEU 27 1HB LEU 27 2.417 -3.689 2.497 222 2HB LEU 27 2HB LEU 27 2.935 -5.313 2.085 223 1HD1 LEU 27 1HD1 LEU 27 2.798 -1.939 1.144 224 2HD1 LEU 27 2HD1 LEU 27 4.111 -1.894 -0.035 225 3HD1 LEU 27 3HD1 LEU 27 4.475 -1.880 1.690 226 1HD2 LEU 27 1HD2 LEU 27 5.624 -3.483 2.109 227 2HD2 LEU 27 2HD2 LEU 27 5.829 -4.605 0.763 228 3HD2 LEU 27 3HD2 LEU 27 4.952 -5.111 2.206 229 H LEU 28 H LEU 28 0.903 -4.684 3.330 230 HA LEU 28 HA LEU 28 -0.958 -6.942 3.047 231 1HB LEU 28 1HB LEU 28 1.190 -6.866 4.609 232 2HB LEU 28 2HB LEU 28 0.076 -6.070 5.703 233 HG LEU 28 HG LEU 28 -1.340 -8.299 4.872 234 1HD1 LEU 28 1HD1 LEU 28 0.142 -10.189 5.163 235 2HD1 LEU 28 2HD1 LEU 28 1.519 -9.109 5.380 236 3HD1 LEU 28 3HD1 LEU 28 0.698 -9.190 3.821 237 1HD2 LEU 28 1HD2 LEU 28 -0.938 -9.108 7.145 238 2HD2 LEU 28 2HD2 LEU 28 -1.271 -7.376 7.127 239 3HD2 LEU 28 3HD2 LEU 28 0.385 -7.954 7.323 240 H GLY 29 H GLY 29 -2.371 -5.029 2.251 241 1HA GLY 29 1HA GLY 29 -3.424 -3.232 4.203 242 2HA GLY 29 2HA GLY 29 -4.092 -3.542 2.610 243 H GLU 30 H GLU 30 -5.671 -3.121 4.873 244 HA GLU 30 HA GLU 30 -6.539 -5.569 6.040 245 1HB GLU 30 1HB GLU 30 -8.342 -4.281 6.997 246 2HB GLU 30 2HB GLU 30 -6.862 -3.339 7.093 247 1HG GLU 30 1HG GLU 30 -7.661 -2.248 4.906 248 2HG GLU 30 2HG GLU 30 -9.231 -2.940 5.309 249 H GLU 31 H GLU 31 -8.178 -6.934 5.490 250 HA GLU 31 HA GLU 31 -9.281 -6.609 2.800 251 1HB GLU 31 1HB GLU 31 -8.970 -8.961 4.649 252 2HB GLU 31 2HB GLU 31 -10.056 -9.037 3.267 253 1HG GLU 31 1HG GLU 31 -8.149 -8.469 1.795 254 2HG GLU 31 2HG GLU 31 -7.089 -8.539 3.201 255 H ARG 32 H ARG 32 -10.688 -4.871 3.667 256 HA ARG 32 HA ARG 32 -13.020 -5.900 5.131 257 1HB ARG 32 1HB ARG 32 -11.528 -3.548 5.431 258 2HB ARG 32 2HB ARG 32 -13.038 -3.038 4.691 259 1HG ARG 32 1HG ARG 32 -14.256 -3.502 6.529 260 2HG ARG 32 2HG ARG 32 -13.281 -4.910 6.954 261 1HD ARG 32 1HD ARG 32 -11.683 -3.631 8.047 262 2HD ARG 32 2HD ARG 32 -12.142 -2.154 7.202 263 HE ARG 32 HE ARG 32 -13.325 -3.232 9.600 264 1HH1 ARG 32 1HH1 ARG 32 -13.788 -1.075 6.878 265 2HH1 ARG 32 2HH1 ARG 32 -14.979 -0.115 7.686 266 1HH2 ARG 32 1HH2 ARG 32 -14.897 -1.957 10.658 267 2HH2 ARG 32 2HH2 ARG 32 -15.609 -0.614 9.828 268 H ARG 33 H ARG 33 -15.040 -5.861 4.273 269 HA ARG 33 HA ARG 33 -15.274 -5.645 1.425 270 1HB ARG 33 1HB ARG 33 -17.293 -6.171 3.606 271 2HB ARG 33 2HB ARG 33 -17.719 -6.117 1.901 272 1HG ARG 33 1HG ARG 33 -16.302 -7.995 1.428 273 2HG ARG 33 2HG ARG 33 -15.680 -7.992 3.080 274 1HD ARG 33 1HD ARG 33 -18.251 -8.217 3.660 275 2HD ARG 33 2HD ARG 33 -18.314 -8.897 2.034 276 HE ARG 33 HE ARG 33 -16.233 -10.178 3.313 277 1HH1 ARG 33 1HH1 ARG 33 -19.683 -9.838 3.807 278 2HH1 ARG 33 2HH1 ARG 33 -19.849 -11.381 4.575 279 1HH2 ARG 33 1HH2 ARG 33 -16.457 -12.210 4.325 280 2HH2 ARG 33 2HH2 ARG 33 -18.018 -12.727 4.869 Start of MODEL 6 1 H TYR 1 H TYR 1 -12.718 14.399 2.287 2 HA TYR 1 HA TYR 1 -12.231 12.073 1.590 3 1HB TYR 1 1HB TYR 1 -14.713 11.542 1.579 4 2HB TYR 1 2HB TYR 1 -14.160 12.555 2.906 5 HD1 TYR 1 HD1 TYR 1 -14.806 14.906 3.032 6 HD2 TYR 1 HD2 TYR 1 -16.169 12.433 -0.152 7 HE1 TYR 1 HE1 TYR 1 -16.500 16.591 2.455 8 HE2 TYR 1 HE2 TYR 1 -17.865 14.112 -0.738 9 HH TYR 1 HH TYR 1 -17.868 17.013 -0.139 10 H LYS 2 H LYS 2 -11.398 13.329 -0.783 11 HA LYS 2 HA LYS 2 -12.854 11.726 -2.772 12 1HB LYS 2 1HB LYS 2 -12.441 13.519 -4.443 13 2HB LYS 2 2HB LYS 2 -13.521 14.010 -3.147 14 1HG LYS 2 1HG LYS 2 -11.502 15.064 -2.042 15 2HG LYS 2 2HG LYS 2 -10.649 14.789 -3.562 16 1HD LYS 2 1HD LYS 2 -13.275 16.246 -3.458 17 2HD LYS 2 2HD LYS 2 -11.739 17.078 -3.208 18 1HE LYS 2 1HE LYS 2 -11.131 15.779 -5.451 19 2HE LYS 2 2HE LYS 2 -12.877 15.872 -5.669 20 1HZ LYS 2 1HZ LYS 2 -11.819 17.764 -6.680 21 2HZ LYS 2 2HZ LYS 2 -11.036 18.162 -5.235 22 3HZ LYS 2 3HZ LYS 2 -12.719 18.285 -5.345 23 H PHE 3 H PHE 3 -10.585 10.839 -1.398 24 HA PHE 3 HA PHE 3 -8.640 10.737 -3.601 25 1HB PHE 3 1HB PHE 3 -8.060 12.148 -1.396 26 2HB PHE 3 2HB PHE 3 -7.584 10.554 -0.824 27 HD1 PHE 3 HD1 PHE 3 -7.141 12.744 -3.816 28 HD2 PHE 3 HD2 PHE 3 -5.410 9.895 -1.174 29 HE1 PHE 3 HE1 PHE 3 -4.987 12.970 -4.982 30 HE2 PHE 3 HE2 PHE 3 -3.256 10.110 -2.332 31 HZ PHE 3 HZ PHE 3 -3.041 11.654 -4.242 32 H ALA 4 H ALA 4 -8.422 8.723 -4.291 33 HA ALA 4 HA ALA 4 -8.878 6.527 -2.416 34 1HB ALA 4 1HB ALA 4 -10.594 6.644 -4.144 35 2HB ALA 4 2HB ALA 4 -9.625 5.180 -4.308 36 3HB ALA 4 3HB ALA 4 -9.350 6.545 -5.389 37 H CYS 5 H CYS 5 -7.372 4.954 -2.211 38 HA CYS 5 HA CYS 5 -4.722 5.424 -3.002 39 1HB CYS 5 1HB CYS 5 -5.866 2.740 -2.222 40 2HB CYS 5 2HB CYS 5 -4.207 3.289 -2.038 41 HG CYS 5 HG CYS 5 -5.046 4.891 -0.131 42 HA PRO 6 HA PRO 6 -4.373 3.746 -7.077 43 1HB PRO 6 1HB PRO 6 -1.950 2.471 -6.922 44 2HB PRO 6 2HB PRO 6 -2.134 4.218 -7.104 45 1HG PRO 6 1HG PRO 6 -1.592 2.615 -4.638 46 2HG PRO 6 2HG PRO 6 -0.895 4.165 -5.144 47 1HD PRO 6 1HD PRO 6 -2.846 4.003 -3.292 48 2HD PRO 6 2HD PRO 6 -2.729 5.367 -4.420 49 H GLU 7 H GLU 7 -4.217 1.690 -4.276 50 HA GLU 7 HA GLU 7 -4.576 -0.726 -5.880 51 1HB GLU 7 1HB GLU 7 -3.901 -0.235 -2.995 52 2HB GLU 7 2HB GLU 7 -4.440 -1.812 -3.546 53 1HG GLU 7 1HG GLU 7 -2.146 -2.006 -3.608 54 2HG GLU 7 2HG GLU 7 -2.541 -1.602 -5.278 55 H CYS 8 H CYS 8 -6.113 0.838 -3.022 56 HA CYS 8 HA CYS 8 -8.584 -0.590 -3.725 57 1HB CYS 8 1HB CYS 8 -9.351 -0.232 -1.470 58 2HB CYS 8 2HB CYS 8 -7.787 -0.991 -1.449 59 HG CYS 8 HG CYS 8 -8.068 1.026 0.320 60 HA PRO 9 HA PRO 9 -10.791 3.075 -4.609 61 1HB PRO 9 1HB PRO 9 -13.280 2.179 -4.299 62 2HB PRO 9 2HB PRO 9 -12.207 1.462 -5.507 63 1HG PRO 9 1HG PRO 9 -12.977 0.434 -2.806 64 2HG PRO 9 2HG PRO 9 -12.758 -0.456 -4.324 65 1HD PRO 9 1HD PRO 9 -10.854 -0.237 -2.281 66 2HD PRO 9 2HD PRO 9 -10.525 -0.730 -3.947 67 H LYS 10 H LYS 10 -10.312 2.229 -1.468 68 HA LYS 10 HA LYS 10 -12.394 3.375 -0.021 69 1HB LYS 10 1HB LYS 10 -10.060 2.084 0.608 70 2HB LYS 10 2HB LYS 10 -9.731 3.720 1.165 71 1HG LYS 10 1HG LYS 10 -10.771 3.143 3.039 72 2HG LYS 10 2HG LYS 10 -12.272 3.230 2.112 73 1HD LYS 10 1HD LYS 10 -12.397 0.940 1.848 74 2HD LYS 10 2HD LYS 10 -10.660 0.716 2.061 75 1HE LYS 10 1HE LYS 10 -12.217 1.781 4.356 76 2HE LYS 10 2HE LYS 10 -12.414 0.077 3.950 77 1HZ LYS 10 1HZ LYS 10 -9.814 1.409 4.492 78 2HZ LYS 10 2HZ LYS 10 -10.045 -0.237 4.178 79 3HZ LYS 10 3HZ LYS 10 -10.663 0.448 5.595 80 H ARG 11 H ARG 11 -12.942 5.364 0.531 81 HA ARG 11 HA ARG 11 -11.313 7.595 -0.475 82 1HB ARG 11 1HB ARG 11 -13.445 8.938 -0.087 83 2HB ARG 11 2HB ARG 11 -13.492 7.755 -1.386 84 1HG ARG 11 1HG ARG 11 -14.433 6.881 1.286 85 2HG ARG 11 2HG ARG 11 -15.447 8.012 0.389 86 1HD ARG 11 1HD ARG 11 -14.374 5.583 -0.979 87 2HD ARG 11 2HD ARG 11 -15.759 5.430 0.099 88 HE ARG 11 HE ARG 11 -16.469 7.468 -1.534 89 1HH1 ARG 11 1HH1 ARG 11 -15.313 4.219 -2.144 90 2HH1 ARG 11 2HH1 ARG 11 -16.172 4.063 -3.639 91 1HH2 ARG 11 1HH2 ARG 11 -17.596 7.257 -3.505 92 2HH2 ARG 11 2HH2 ARG 11 -17.467 5.788 -4.412 93 H PHE 12 H PHE 12 -10.103 8.625 0.968 94 HA PHE 12 HA PHE 12 -10.735 8.353 3.807 95 1HB PHE 12 1HB PHE 12 -8.255 9.448 2.460 96 2HB PHE 12 2HB PHE 12 -8.456 9.225 4.191 97 HD1 PHE 12 HD1 PHE 12 -7.277 7.459 5.025 98 HD2 PHE 12 HD2 PHE 12 -8.967 7.114 1.132 99 HE1 PHE 12 HE1 PHE 12 -6.350 5.191 4.823 100 HE2 PHE 12 HE2 PHE 12 -8.046 4.848 0.929 101 HZ PHE 12 HZ PHE 12 -6.729 3.880 2.772 102 H MET 13 H MET 13 -8.892 11.118 2.796 103 HA MET 13 HA MET 13 -11.077 12.971 2.777 104 1HB MET 13 1HB MET 13 -9.869 12.307 5.282 105 2HB MET 13 2HB MET 13 -9.432 13.959 4.876 106 1HG MET 13 1HG MET 13 -11.648 14.669 4.856 107 2HG MET 13 2HG MET 13 -12.270 13.027 4.711 108 1HE MET 13 1HE MET 13 -13.910 12.693 6.857 109 2HE MET 13 2HE MET 13 -13.860 14.412 6.463 110 3HE MET 13 3HE MET 13 -13.733 13.888 8.142 111 H ARG 14 H ARG 14 -7.584 12.634 3.350 112 HA ARG 14 HA ARG 14 -7.111 14.727 1.332 113 1HB ARG 14 1HB ARG 14 -5.711 14.333 3.978 114 2HB ARG 14 2HB ARG 14 -5.052 15.323 2.685 115 1HG ARG 14 1HG ARG 14 -6.109 16.965 3.802 116 2HG ARG 14 2HG ARG 14 -7.494 16.408 2.863 117 1HD ARG 14 1HD ARG 14 -7.590 14.735 5.004 118 2HD ARG 14 2HD ARG 14 -6.952 16.204 5.743 119 HE ARG 14 HE ARG 14 -9.215 16.741 4.093 120 1HH1 ARG 14 1HH1 ARG 14 -8.282 15.556 7.253 121 2HH1 ARG 14 2HH1 ARG 14 -9.777 16.009 7.998 122 1HH2 ARG 14 1HH2 ARG 14 -11.182 17.334 5.080 123 2HH2 ARG 14 2HH2 ARG 14 -11.425 17.018 6.765 124 H SER 15 H SER 15 -4.776 14.621 0.512 125 HA SER 15 HA SER 15 -4.325 12.099 -0.634 126 1HB SER 15 1HB SER 15 -2.159 13.095 -1.401 127 2HB SER 15 2HB SER 15 -3.566 14.090 -1.762 128 HG SER 15 HG SER 15 -2.861 15.579 -0.435 129 H ASP 16 H ASP 16 -2.761 13.717 2.117 130 HA ASP 16 HA ASP 16 -0.774 11.748 2.535 131 1HB ASP 16 1HB ASP 16 -0.482 12.773 4.754 132 2HB ASP 16 2HB ASP 16 -0.548 13.979 3.476 133 H HIS 17 H HIS 17 -4.115 12.022 3.616 134 HA HIS 17 HA HIS 17 -4.159 10.179 5.695 135 1HB HIS 17 1HB HIS 17 -6.215 10.906 3.616 136 2HB HIS 17 2HB HIS 17 -6.552 9.700 4.850 137 HD1 HIS 17 HD1 HIS 17 -8.265 11.001 6.166 138 HD2 HIS 17 HD2 HIS 17 -4.717 13.093 5.626 139 HE1 HIS 17 HE1 HIS 17 -8.451 13.033 7.638 140 HE2 HIS 17 HE2 HIS 17 -6.276 14.264 7.324 141 H LEU 18 H LEU 18 -4.071 9.664 2.224 142 HA LEU 18 HA LEU 18 -4.341 6.776 2.487 143 1HB LEU 18 1HB LEU 18 -3.865 8.548 0.105 144 2HB LEU 18 2HB LEU 18 -4.008 6.809 0.016 145 HG LEU 18 HG LEU 18 -6.329 7.005 0.885 146 1HD1 LEU 18 1HD1 LEU 18 -7.356 9.308 0.624 147 2HD1 LEU 18 2HD1 LEU 18 -5.708 9.935 0.655 148 3HD1 LEU 18 3HD1 LEU 18 -6.343 9.058 2.046 149 1HD2 LEU 18 1HD2 LEU 18 -6.656 8.654 -1.407 150 2HD2 LEU 18 2HD2 LEU 18 -6.861 6.909 -1.259 151 3HD2 LEU 18 3HD2 LEU 18 -5.280 7.582 -1.663 152 H SER 19 H SER 19 -1.971 9.168 1.364 153 HA SER 19 HA SER 19 0.109 7.666 0.546 154 1HB SER 19 1HB SER 19 0.243 10.081 0.554 155 2HB SER 19 2HB SER 19 0.254 10.121 2.317 156 HG SER 19 HG SER 19 2.355 10.285 1.736 157 H LYS 20 H LYS 20 -0.774 8.170 3.938 158 HA LYS 20 HA LYS 20 1.484 6.640 4.900 159 1HB LYS 20 1HB LYS 20 0.224 8.596 6.085 160 2HB LYS 20 2HB LYS 20 -0.909 7.342 6.570 161 1HG LYS 20 1HG LYS 20 0.845 6.138 7.707 162 2HG LYS 20 2HG LYS 20 2.050 7.291 7.132 163 1HD LYS 20 1HD LYS 20 1.693 8.200 9.180 164 2HD LYS 20 2HD LYS 20 0.370 8.996 8.325 165 1HE LYS 20 1HE LYS 20 -0.197 6.331 9.483 166 2HE LYS 20 2HE LYS 20 0.038 7.655 10.622 167 1HZ LYS 20 1HZ LYS 20 -1.676 8.905 9.401 168 2HZ LYS 20 2HZ LYS 20 -2.274 7.469 10.067 169 3HZ LYS 20 3HZ LYS 20 -1.944 7.559 8.411 170 H HIS 21 H HIS 21 -1.901 6.094 4.160 171 HA HIS 21 HA HIS 21 -1.994 3.515 5.450 172 1HB HIS 21 1HB HIS 21 -4.101 4.405 5.486 173 2HB HIS 21 2HB HIS 21 -3.892 5.246 3.958 174 HD1 HIS 21 HD1 HIS 21 -5.883 2.668 5.318 175 HD2 HIS 21 HD2 HIS 21 -3.788 3.105 1.766 176 HE1 HIS 21 HE1 HIS 21 -6.967 1.096 3.656 177 H ILE 22 H ILE 22 -1.430 4.713 2.177 178 HA ILE 22 HA ILE 22 -1.796 2.261 0.849 179 HB ILE 22 HB ILE 22 -0.141 3.293 -0.870 180 1HG1 ILE 22 1HG1 ILE 22 -0.854 5.966 -0.201 181 2HG1 ILE 22 2HG1 ILE 22 -0.068 5.234 1.192 182 1HG2 ILE 22 1HG2 ILE 22 -2.066 4.865 -1.600 183 2HG2 ILE 22 2HG2 ILE 22 -2.921 4.183 -0.217 184 3HG2 ILE 22 3HG2 ILE 22 -2.361 3.128 -1.514 185 1HD1 ILE 22 1HD1 ILE 22 1.108 5.138 -1.563 186 2HD1 ILE 22 2HD1 ILE 22 1.900 4.789 -0.025 187 3HD1 ILE 22 3HD1 ILE 22 1.432 6.443 -0.422 188 H THR 23 H THR 23 1.163 3.716 2.122 189 HA THR 23 HA THR 23 2.987 1.887 1.202 190 HB THR 23 HB THR 23 3.244 4.029 2.718 191 HG1 THR 23 HG1 THR 23 5.101 3.327 1.956 192 1HG2 THR 23 1HG2 THR 23 3.708 1.911 4.792 193 2HG2 THR 23 2HG2 THR 23 2.247 2.897 4.727 194 3HG2 THR 23 3HG2 THR 23 3.817 3.663 4.970 195 H LEU 24 H LEU 24 0.664 1.417 3.754 196 HA LEU 24 HA LEU 24 1.825 -1.202 4.421 197 1HB LEU 24 1HB LEU 24 0.183 -1.189 6.291 198 2HB LEU 24 2HB LEU 24 1.322 0.149 6.350 199 HG LEU 24 HG LEU 24 -0.724 1.194 4.898 200 1HD1 LEU 24 1HD1 LEU 24 -2.732 0.400 5.400 201 2HD1 LEU 24 2HD1 LEU 24 -2.329 0.197 7.108 202 3HD1 LEU 24 3HD1 LEU 24 -1.876 -1.046 5.941 203 1HD2 LEU 24 1HD2 LEU 24 0.539 2.253 6.736 204 2HD2 LEU 24 2HD2 LEU 24 -0.438 1.348 7.893 205 3HD2 LEU 24 3HD2 LEU 24 -1.197 2.544 6.841 206 H HIS 25 H HIS 25 -1.197 0.334 3.355 207 HA HIS 25 HA HIS 25 -2.666 -2.067 3.149 208 1HB HIS 25 1HB HIS 25 -4.326 -0.603 2.949 209 2HB HIS 25 2HB HIS 25 -3.196 0.715 2.745 210 HD1 HIS 25 HD1 HIS 25 -5.101 -1.817 0.653 211 HD2 HIS 25 HD2 HIS 25 -3.272 1.902 0.320 212 HE1 HIS 25 HE1 HIS 25 -5.750 -0.901 -1.612 213 H GLU 26 H GLU 26 -0.371 -0.499 1.047 214 HA GLU 26 HA GLU 26 -1.094 -1.821 -1.356 215 1HB GLU 26 1HB GLU 26 1.072 -1.200 -2.185 216 2HB GLU 26 2HB GLU 26 0.474 0.134 -1.212 217 1HG GLU 26 1HG GLU 26 2.382 0.097 -0.098 218 2HG GLU 26 2HG GLU 26 1.927 -1.478 0.549 219 H LEU 27 H LEU 27 0.425 -2.849 1.582 220 HA LEU 27 HA LEU 27 1.387 -5.328 0.304 221 1HB LEU 27 1HB LEU 27 1.899 -4.110 3.011 222 2HB LEU 27 2HB LEU 27 2.369 -5.752 2.614 223 1HD1 LEU 27 1HD1 LEU 27 4.305 -2.309 1.229 224 2HD1 LEU 27 2HD1 LEU 27 4.242 -2.740 2.938 225 3HD1 LEU 27 3HD1 LEU 27 2.761 -2.308 2.084 226 1HD2 LEU 27 1HD2 LEU 27 5.593 -4.739 1.644 227 2HD2 LEU 27 2HD2 LEU 27 4.520 -6.132 1.782 228 3HD2 LEU 27 3HD2 LEU 27 4.753 -5.059 3.162 229 H LEU 28 H LEU 28 -0.072 -4.649 3.494 230 HA LEU 28 HA LEU 28 -1.737 -7.047 3.150 231 1HB LEU 28 1HB LEU 28 -0.106 -6.223 5.254 232 2HB LEU 28 2HB LEU 28 -1.735 -5.896 5.816 233 HG LEU 28 HG LEU 28 -1.363 -8.557 4.608 234 1HD1 LEU 28 1HD1 LEU 28 -0.240 -9.495 6.551 235 2HD1 LEU 28 2HD1 LEU 28 -0.054 -7.880 7.239 236 3HD1 LEU 28 3HD1 LEU 28 0.786 -8.306 5.748 237 1HD2 LEU 28 1HD2 LEU 28 -2.558 -7.634 7.219 238 2HD2 LEU 28 2HD2 LEU 28 -2.740 -9.227 6.484 239 3HD2 LEU 28 3HD2 LEU 28 -3.439 -7.809 5.701 240 H GLY 29 H GLY 29 -3.895 -6.898 3.034 241 1HA GLY 29 1HA GLY 29 -5.107 -4.269 2.982 242 2HA GLY 29 2HA GLY 29 -5.891 -5.790 2.587 243 H GLU 30 H GLU 30 -6.794 -3.528 4.265 244 HA GLU 30 HA GLU 30 -6.772 -4.502 6.980 245 1HB GLU 30 1HB GLU 30 -6.937 -2.037 6.121 246 2HB GLU 30 2HB GLU 30 -8.654 -2.386 5.990 247 1HG GLU 30 1HG GLU 30 -7.069 -2.754 8.519 248 2HG GLU 30 2HG GLU 30 -7.941 -1.276 8.113 249 H GLU 31 H GLU 31 -8.161 -5.888 7.864 250 HA GLU 31 HA GLU 31 -10.275 -7.029 6.292 251 1HB GLU 31 1HB GLU 31 -9.251 -7.508 9.080 252 2HB GLU 31 2HB GLU 31 -10.717 -8.287 8.503 253 1HG GLU 31 1HG GLU 31 -9.420 -9.257 6.638 254 2HG GLU 31 2HG GLU 31 -7.960 -8.548 7.326 255 H ARG 32 H ARG 32 -11.903 -5.594 5.929 256 HA ARG 32 HA ARG 32 -13.001 -3.972 8.047 257 1HB ARG 32 1HB ARG 32 -13.315 -4.195 5.134 258 2HB ARG 32 2HB ARG 32 -14.801 -3.797 5.984 259 1HG ARG 32 1HG ARG 32 -12.270 -2.282 6.505 260 2HG ARG 32 2HG ARG 32 -13.319 -1.883 5.143 261 1HD ARG 32 1HD ARG 32 -15.213 -1.746 6.824 262 2HD ARG 32 2HD ARG 32 -13.975 -1.814 8.078 263 HE ARG 32 HE ARG 32 -13.425 0.359 7.615 264 1HH1 ARG 32 1HH1 ARG 32 -15.396 -0.870 4.991 265 2HH1 ARG 32 2HH1 ARG 32 -15.577 0.679 4.241 266 1HH2 ARG 32 1HH2 ARG 32 -13.672 2.396 6.620 267 2HH2 ARG 32 2HH2 ARG 32 -14.599 2.531 5.163 268 H ARG 33 H ARG 33 -15.452 -3.958 8.335 269 HA ARG 33 HA ARG 33 -16.408 -6.736 8.574 270 1HB ARG 33 1HB ARG 33 -17.864 -5.719 10.465 271 2HB ARG 33 2HB ARG 33 -16.173 -6.067 10.782 272 1HG ARG 33 1HG ARG 33 -16.559 -3.972 11.741 273 2HG ARG 33 2HG ARG 33 -15.723 -3.627 10.227 274 1HD ARG 33 1HD ARG 33 -17.583 -2.717 9.249 275 2HD ARG 33 2HD ARG 33 -18.696 -3.688 10.209 276 HE ARG 33 HE ARG 33 -17.576 -1.119 10.897 277 1HH1 ARG 33 1HH1 ARG 33 -19.142 -4.006 12.116 278 2HH1 ARG 33 2HH1 ARG 33 -19.738 -3.227 13.542 279 1HH2 ARG 33 1HH2 ARG 33 -18.364 -0.101 12.778 280 2HH2 ARG 33 2HH2 ARG 33 -19.297 -1.011 13.919 Start of MODEL 7 1 H TYR 1 H TYR 1 -13.723 14.367 1.914 2 HA TYR 1 HA TYR 1 -12.780 12.480 0.868 3 1HB TYR 1 1HB TYR 1 -15.758 12.801 1.021 4 2HB TYR 1 2HB TYR 1 -15.086 11.276 0.457 5 HD1 TYR 1 HD1 TYR 1 -13.476 10.038 1.986 6 HD2 TYR 1 HD2 TYR 1 -15.878 13.288 3.315 7 HE1 TYR 1 HE1 TYR 1 -13.158 9.313 4.313 8 HE2 TYR 1 HE2 TYR 1 -15.567 12.572 5.646 9 HH TYR 1 HH TYR 1 -13.476 11.018 6.834 10 H LYS 2 H LYS 2 -11.667 12.720 -1.064 11 HA LYS 2 HA LYS 2 -13.042 11.828 -3.416 12 1HB LYS 2 1HB LYS 2 -13.340 14.431 -3.183 13 2HB LYS 2 2HB LYS 2 -11.690 14.474 -3.786 14 1HG LYS 2 1HG LYS 2 -12.366 13.275 -5.787 15 2HG LYS 2 2HG LYS 2 -14.017 13.159 -5.174 16 1HD LYS 2 1HD LYS 2 -14.138 14.977 -6.607 17 2HD LYS 2 2HD LYS 2 -13.888 15.743 -5.037 18 1HE LYS 2 1HE LYS 2 -11.566 16.083 -5.496 19 2HE LYS 2 2HE LYS 2 -11.659 15.106 -6.961 20 1HZ LYS 2 1HZ LYS 2 -11.650 17.489 -7.435 21 2HZ LYS 2 2HZ LYS 2 -13.073 17.684 -6.541 22 3HZ LYS 2 3HZ LYS 2 -13.085 16.759 -7.958 23 H PHE 3 H PHE 3 -11.012 10.592 -2.077 24 HA PHE 3 HA PHE 3 -8.973 10.494 -4.120 25 1HB PHE 3 1HB PHE 3 -8.174 12.269 -2.531 26 2HB PHE 3 2HB PHE 3 -8.118 11.043 -1.272 27 HD1 PHE 3 HD1 PHE 3 -7.171 10.422 -4.787 28 HD2 PHE 3 HD2 PHE 3 -5.795 11.183 -0.834 29 HE1 PHE 3 HE1 PHE 3 -4.891 9.794 -5.462 30 HE2 PHE 3 HE2 PHE 3 -3.511 10.548 -1.499 31 HZ PHE 3 HZ PHE 3 -3.058 9.858 -3.819 32 H ALA 4 H ALA 4 -8.623 8.427 -4.515 33 HA ALA 4 HA ALA 4 -8.873 6.501 -2.330 34 1HB ALA 4 1HB ALA 4 -9.595 6.091 -5.223 35 2HB ALA 4 2HB ALA 4 -10.729 6.277 -3.885 36 3HB ALA 4 3HB ALA 4 -9.678 4.862 -3.961 37 H CYS 5 H CYS 5 -7.362 4.873 -2.164 38 HA CYS 5 HA CYS 5 -4.765 5.383 -3.079 39 1HB CYS 5 1HB CYS 5 -5.824 2.702 -2.173 40 2HB CYS 5 2HB CYS 5 -4.160 3.270 -2.100 41 HG CYS 5 HG CYS 5 -6.021 3.530 0.110 42 HA PRO 6 HA PRO 6 -4.486 3.640 -7.124 43 1HB PRO 6 1HB PRO 6 -2.059 2.366 -7.008 44 2HB PRO 6 2HB PRO 6 -2.252 4.109 -7.207 45 1HG PRO 6 1HG PRO 6 -1.655 2.538 -4.733 46 2HG PRO 6 2HG PRO 6 -0.971 4.082 -5.274 47 1HD PRO 6 1HD PRO 6 -2.875 3.949 -3.378 48 2HD PRO 6 2HD PRO 6 -2.795 5.292 -4.535 49 H GLU 7 H GLU 7 -4.469 1.607 -4.336 50 HA GLU 7 HA GLU 7 -4.810 -0.793 -5.996 51 1HB GLU 7 1HB GLU 7 -3.687 -0.301 -3.306 52 2HB GLU 7 2HB GLU 7 -4.640 -1.768 -3.477 53 1HG GLU 7 1HG GLU 7 -2.209 -2.083 -3.839 54 2HG GLU 7 2HG GLU 7 -3.209 -2.586 -5.200 55 H CYS 8 H CYS 8 -6.210 0.806 -3.103 56 HA CYS 8 HA CYS 8 -8.674 -0.722 -3.586 57 1HB CYS 8 1HB CYS 8 -9.314 -0.237 -1.309 58 2HB CYS 8 2HB CYS 8 -7.738 -0.973 -1.348 59 HG CYS 8 HG CYS 8 -7.947 2.101 -0.992 60 HA PRO 9 HA PRO 9 -11.035 2.820 -4.547 61 1HB PRO 9 1HB PRO 9 -13.477 1.937 -3.932 62 2HB PRO 9 2HB PRO 9 -12.516 1.156 -5.193 63 1HG PRO 9 1HG PRO 9 -13.017 0.286 -2.379 64 2HG PRO 9 2HG PRO 9 -12.914 -0.691 -3.854 65 1HD PRO 9 1HD PRO 9 -10.847 -0.327 -2.003 66 2HD PRO 9 2HD PRO 9 -10.651 -0.911 -3.660 67 H LYS 10 H LYS 10 -10.452 2.065 -1.329 68 HA LYS 10 HA LYS 10 -12.357 3.407 0.150 69 1HB LYS 10 1HB LYS 10 -9.462 2.807 0.566 70 2HB LYS 10 2HB LYS 10 -10.262 3.903 1.685 71 1HG LYS 10 1HG LYS 10 -11.600 1.320 1.097 72 2HG LYS 10 2HG LYS 10 -10.146 1.289 2.097 73 1HD LYS 10 1HD LYS 10 -11.726 3.415 3.052 74 2HD LYS 10 2HD LYS 10 -12.820 2.053 2.804 75 1HE LYS 10 1HE LYS 10 -10.212 1.779 4.275 76 2HE LYS 10 2HE LYS 10 -11.705 2.249 5.086 77 1HZ LYS 10 1HZ LYS 10 -11.231 -0.280 3.600 78 2HZ LYS 10 2HZ LYS 10 -12.712 0.176 4.277 79 3HZ LYS 10 3HZ LYS 10 -11.379 -0.110 5.277 80 H ARG 11 H ARG 11 -12.962 5.442 0.329 81 HA ARG 11 HA ARG 11 -11.319 7.533 -0.889 82 1HB ARG 11 1HB ARG 11 -13.396 8.946 -0.576 83 2HB ARG 11 2HB ARG 11 -13.548 7.602 -1.698 84 1HG ARG 11 1HG ARG 11 -15.090 6.556 -0.439 85 2HG ARG 11 2HG ARG 11 -14.316 7.010 1.080 86 1HD ARG 11 1HD ARG 11 -16.369 8.152 1.071 87 2HD ARG 11 2HD ARG 11 -15.166 9.364 0.630 88 HE ARG 11 HE ARG 11 -16.121 8.303 -1.742 89 1HH1 ARG 11 1HH1 ARG 11 -17.428 10.079 0.979 90 2HH1 ARG 11 2HH1 ARG 11 -18.670 10.840 0.041 91 1HH2 ARG 11 1HH2 ARG 11 -17.759 9.308 -2.969 92 2HH2 ARG 11 2HH2 ARG 11 -18.858 10.402 -2.200 93 H PHE 12 H PHE 12 -10.013 8.666 0.369 94 HA PHE 12 HA PHE 12 -10.544 8.797 3.250 95 1HB PHE 12 1HB PHE 12 -8.069 9.626 1.728 96 2HB PHE 12 2HB PHE 12 -8.230 9.556 3.472 97 HD1 PHE 12 HD1 PHE 12 -7.030 7.861 4.404 98 HD2 PHE 12 HD2 PHE 12 -8.919 7.168 0.653 99 HE1 PHE 12 HE1 PHE 12 -6.155 5.564 4.391 100 HE2 PHE 12 HE2 PHE 12 -8.053 4.868 0.638 101 HZ PHE 12 HZ PHE 12 -6.655 4.055 2.506 102 H MET 13 H MET 13 -9.341 11.072 4.047 103 HA MET 13 HA MET 13 -11.096 13.130 2.935 104 1HB MET 13 1HB MET 13 -9.663 12.797 5.544 105 2HB MET 13 2HB MET 13 -10.210 14.389 5.038 106 1HG MET 13 1HG MET 13 -12.437 12.862 4.633 107 2HG MET 13 2HG MET 13 -11.724 12.116 6.063 108 1HE MET 13 1HE MET 13 -14.422 14.879 5.297 109 2HE MET 13 2HE MET 13 -12.981 15.113 4.308 110 3HE MET 13 3HE MET 13 -13.406 16.299 5.542 111 H ARG 14 H ARG 14 -7.663 12.485 3.517 112 HA ARG 14 HA ARG 14 -7.017 14.734 1.738 113 1HB ARG 14 1HB ARG 14 -5.728 14.164 4.409 114 2HB ARG 14 2HB ARG 14 -5.051 15.257 3.213 115 1HG ARG 14 1HG ARG 14 -6.167 16.800 4.407 116 2HG ARG 14 2HG ARG 14 -7.523 16.281 3.403 117 1HD ARG 14 1HD ARG 14 -8.615 15.785 5.277 118 2HD ARG 14 2HD ARG 14 -7.462 14.476 5.525 119 HE ARG 14 HE ARG 14 -6.431 15.717 7.160 120 1HH1 ARG 14 1HH1 ARG 14 -8.682 17.764 5.424 121 2HH1 ARG 14 2HH1 ARG 14 -8.561 19.066 6.556 122 1HH2 ARG 14 1HH2 ARG 14 -6.275 17.436 8.647 123 2HH2 ARG 14 2HH2 ARG 14 -7.195 18.881 8.386 124 H SER 15 H SER 15 -4.859 14.617 0.795 125 HA SER 15 HA SER 15 -4.297 12.140 -0.346 126 1HB SER 15 1HB SER 15 -3.581 14.494 -1.115 127 2HB SER 15 2HB SER 15 -2.203 14.283 -0.035 128 HG SER 15 HG SER 15 -1.421 12.728 -1.301 129 H ASP 16 H ASP 16 -2.761 13.741 2.429 130 HA ASP 16 HA ASP 16 -0.734 11.830 2.834 131 1HB ASP 16 1HB ASP 16 -0.761 12.733 5.238 132 2HB ASP 16 2HB ASP 16 -0.393 13.864 3.943 133 H HIS 17 H HIS 17 -4.101 11.922 3.868 134 HA HIS 17 HA HIS 17 -4.059 9.949 5.840 135 1HB HIS 17 1HB HIS 17 -6.184 10.768 3.864 136 2HB HIS 17 2HB HIS 17 -6.460 9.485 5.033 137 HD1 HIS 17 HD1 HIS 17 -8.371 11.102 5.956 138 HD2 HIS 17 HD2 HIS 17 -4.469 12.424 6.485 139 HE1 HIS 17 HE1 HIS 17 -8.507 12.924 7.681 140 HE2 HIS 17 HE2 HIS 17 -6.119 13.623 8.072 141 H LEU 18 H LEU 18 -3.896 9.695 2.355 142 HA LEU 18 HA LEU 18 -4.185 6.795 2.391 143 1HB LEU 18 1HB LEU 18 -3.558 8.675 0.123 144 2HB LEU 18 2HB LEU 18 -3.849 6.958 -0.040 145 HG LEU 18 HG LEU 18 -6.162 7.411 0.920 146 1HD1 LEU 18 1HD1 LEU 18 -6.816 9.856 0.247 147 2HD1 LEU 18 2HD1 LEU 18 -5.112 10.171 0.572 148 3HD1 LEU 18 3HD1 LEU 18 -6.140 9.509 1.840 149 1HD2 LEU 18 1HD2 LEU 18 -5.115 8.159 -1.749 150 2HD2 LEU 18 2HD2 LEU 18 -6.798 8.540 -1.382 151 3HD2 LEU 18 3HD2 LEU 18 -6.232 6.872 -1.291 152 H SER 19 H SER 19 -1.785 9.225 1.394 153 HA SER 19 HA SER 19 0.300 7.728 0.612 154 1HB SER 19 1HB SER 19 0.439 10.150 0.677 155 2HB SER 19 2HB SER 19 0.445 10.139 2.441 156 HG SER 19 HG SER 19 2.551 10.358 1.463 157 H LYS 20 H LYS 20 -0.643 8.191 3.992 158 HA LYS 20 HA LYS 20 1.567 6.614 4.986 159 1HB LYS 20 1HB LYS 20 -0.239 8.470 6.088 160 2HB LYS 20 2HB LYS 20 -0.595 6.940 6.877 161 1HG LYS 20 1HG LYS 20 2.171 8.107 6.693 162 2HG LYS 20 2HG LYS 20 1.075 8.386 8.047 163 1HD LYS 20 1HD LYS 20 1.839 5.625 7.129 164 2HD LYS 20 2HD LYS 20 2.783 6.522 8.321 165 1HE LYS 20 1HE LYS 20 1.402 5.792 9.901 166 2HE LYS 20 2HE LYS 20 0.098 6.700 9.140 167 1HZ LYS 20 1HZ LYS 20 -0.442 4.344 9.427 168 2HZ LYS 20 2HZ LYS 20 0.865 3.915 8.444 169 3HZ LYS 20 3HZ LYS 20 -0.432 4.786 7.795 170 H HIS 21 H HIS 21 -1.835 6.158 4.231 171 HA HIS 21 HA HIS 21 -2.007 3.547 5.418 172 1HB HIS 21 1HB HIS 21 -4.087 4.512 5.404 173 2HB HIS 21 2HB HIS 21 -3.815 5.339 3.879 174 HD1 HIS 21 HD1 HIS 21 -5.934 2.848 5.178 175 HD2 HIS 21 HD2 HIS 21 -3.672 3.152 1.714 176 HE1 HIS 21 HE1 HIS 21 -6.983 1.266 3.505 177 H ILE 22 H ILE 22 -1.369 4.792 2.165 178 HA ILE 22 HA ILE 22 -1.734 2.351 0.817 179 HB ILE 22 HB ILE 22 -0.058 3.407 -0.883 180 1HG1 ILE 22 1HG1 ILE 22 -0.875 6.062 -0.158 181 2HG1 ILE 22 2HG1 ILE 22 0.003 5.318 1.175 182 1HG2 ILE 22 1HG2 ILE 22 -2.079 5.044 -1.482 183 2HG2 ILE 22 2HG2 ILE 22 -2.888 4.036 -0.282 184 3HG2 ILE 22 3HG2 ILE 22 -2.167 3.297 -1.713 185 1HD1 ILE 22 1HD1 ILE 22 1.413 6.615 -0.415 186 2HD1 ILE 22 2HD1 ILE 22 1.032 5.408 -1.642 187 3HD1 ILE 22 3HD1 ILE 22 1.914 4.940 -0.188 188 H THR 23 H THR 23 1.221 3.797 2.120 189 HA THR 23 HA THR 23 3.030 1.939 1.186 190 HB THR 23 HB THR 23 3.087 3.274 3.903 191 HG1 THR 23 HG1 THR 23 3.935 4.142 1.346 192 1HG2 THR 23 1HG2 THR 23 4.799 1.625 3.868 193 2HG2 THR 23 2HG2 THR 23 5.556 3.193 3.594 194 3HG2 THR 23 3HG2 THR 23 5.295 2.092 2.241 195 H LEU 24 H LEU 24 0.667 1.503 3.706 196 HA LEU 24 HA LEU 24 1.829 -1.106 4.408 197 1HB LEU 24 1HB LEU 24 0.191 -1.095 6.274 198 2HB LEU 24 2HB LEU 24 1.321 0.249 6.333 199 HG LEU 24 HG LEU 24 -0.724 1.309 4.906 200 1HD1 LEU 24 1HD1 LEU 24 -2.352 0.258 7.066 201 2HD1 LEU 24 2HD1 LEU 24 -1.862 -0.974 5.904 202 3HD1 LEU 24 3HD1 LEU 24 -2.726 0.464 5.352 203 1HD2 LEU 24 1HD2 LEU 24 -0.532 1.390 7.908 204 2HD2 LEU 24 2HD2 LEU 24 -1.193 2.631 6.844 205 3HD2 LEU 24 3HD2 LEU 24 0.535 2.282 6.822 206 H HIS 25 H HIS 25 -1.189 0.426 3.322 207 HA HIS 25 HA HIS 25 -2.654 -1.977 3.079 208 1HB HIS 25 1HB HIS 25 -4.303 -0.486 2.865 209 2HB HIS 25 2HB HIS 25 -3.160 0.817 2.645 210 HD1 HIS 25 HD1 HIS 25 -5.104 -1.716 0.600 211 HD2 HIS 25 HD2 HIS 25 -3.161 1.939 0.183 212 HE1 HIS 25 HE1 HIS 25 -5.715 -0.839 -1.690 213 H GLU 26 H GLU 26 -0.337 -0.386 1.027 214 HA GLU 26 HA GLU 26 -0.984 -1.785 -1.378 215 1HB GLU 26 1HB GLU 26 0.314 0.204 -1.604 216 2HB GLU 26 2HB GLU 26 1.483 -0.335 -0.409 217 1HG GLU 26 1HG GLU 26 2.580 -0.562 -2.443 218 2HG GLU 26 2HG GLU 26 2.059 -2.196 -2.047 219 H LEU 27 H LEU 27 0.682 -2.565 1.569 220 HA LEU 27 HA LEU 27 1.765 -5.024 0.342 221 1HB LEU 27 1HB LEU 27 2.486 -3.586 2.893 222 2HB LEU 27 2HB LEU 27 3.088 -5.182 2.490 223 1HD1 LEU 27 1HD1 LEU 27 5.264 -4.133 -0.270 224 2HD1 LEU 27 2HD1 LEU 27 3.569 -4.465 -0.626 225 3HD1 LEU 27 3HD1 LEU 27 4.459 -5.510 0.481 226 1HD2 LEU 27 1HD2 LEU 27 3.347 -2.231 -0.231 227 2HD2 LEU 27 2HD2 LEU 27 4.377 -1.542 1.023 228 3HD2 LEU 27 3HD2 LEU 27 2.674 -1.865 1.359 229 H LEU 28 H LEU 28 0.760 -4.300 3.683 230 HA LEU 28 HA LEU 28 -0.542 -6.886 3.851 231 1HB LEU 28 1HB LEU 28 -0.881 -6.304 6.227 232 2HB LEU 28 2HB LEU 28 0.797 -6.217 5.730 233 HG LEU 28 HG LEU 28 -0.562 -3.645 5.508 234 1HD1 LEU 28 1HD1 LEU 28 -1.832 -4.482 7.404 235 2HD1 LEU 28 2HD1 LEU 28 -0.706 -3.223 7.912 236 3HD1 LEU 28 3HD1 LEU 28 -0.336 -4.918 8.231 237 1HD2 LEU 28 1HD2 LEU 28 1.885 -4.038 5.382 238 2HD2 LEU 28 2HD2 LEU 28 1.862 -4.503 7.081 239 3HD2 LEU 28 3HD2 LEU 28 1.426 -2.861 6.612 240 H GLY 29 H GLY 29 -2.709 -7.266 4.086 241 1HA GLY 29 1HA GLY 29 -4.474 -4.962 3.546 242 2HA GLY 29 2HA GLY 29 -4.815 -6.621 3.080 243 H GLU 30 H GLU 30 -5.242 -4.220 5.447 244 HA GLU 30 HA GLU 30 -6.067 -6.116 7.511 245 1HB GLU 30 1HB GLU 30 -4.713 -3.974 7.955 246 2HB GLU 30 2HB GLU 30 -6.226 -3.114 7.706 247 1HG GLU 30 1HG GLU 30 -7.188 -3.977 9.618 248 2HG GLU 30 2HG GLU 30 -6.097 -5.361 9.668 249 H GLU 31 H GLU 31 -8.162 -6.143 8.411 250 HA GLU 31 HA GLU 31 -10.248 -5.432 6.499 251 1HB GLU 31 1HB GLU 31 -10.179 -7.207 8.932 252 2HB GLU 31 2HB GLU 31 -11.694 -6.760 8.160 253 1HG GLU 31 1HG GLU 31 -11.153 -8.837 7.254 254 2HG GLU 31 2HG GLU 31 -10.690 -7.675 6.012 255 H ARG 32 H ARG 32 -9.961 -3.124 6.960 256 HA ARG 32 HA ARG 32 -11.158 -2.269 9.504 257 1HB ARG 32 1HB ARG 32 -9.436 -0.811 7.500 258 2HB ARG 32 2HB ARG 32 -10.268 0.008 8.817 259 1HG ARG 32 1HG ARG 32 -8.394 -2.282 9.308 260 2HG ARG 32 2HG ARG 32 -7.827 -0.616 9.173 261 1HD ARG 32 1HD ARG 32 -8.821 0.027 11.133 262 2HD ARG 32 2HD ARG 32 -10.095 -1.186 11.011 263 HE ARG 32 HE ARG 32 -7.751 -2.584 11.403 264 1HH1 ARG 32 1HH1 ARG 32 -9.585 -0.169 13.153 265 2HH1 ARG 32 2HH1 ARG 32 -9.053 -0.715 14.707 266 1HH2 ARG 32 1HH2 ARG 32 -7.051 -3.298 13.452 267 2HH2 ARG 32 2HH2 ARG 32 -7.614 -2.490 14.878 268 H ARG 33 H ARG 33 -12.921 -0.893 9.565 269 HA ARG 33 HA ARG 33 -14.370 -0.589 7.015 270 1HB ARG 33 1HB ARG 33 -15.361 -1.086 9.815 271 2HB ARG 33 2HB ARG 33 -16.418 -0.455 8.561 272 1HG ARG 33 1HG ARG 33 -16.682 -2.459 7.635 273 2HG ARG 33 2HG ARG 33 -14.952 -2.799 7.682 274 1HD ARG 33 1HD ARG 33 -15.407 -3.117 10.248 275 2HD ARG 33 2HD ARG 33 -17.064 -3.384 9.706 276 HE ARG 33 HE ARG 33 -15.139 -4.940 8.255 277 1HH1 ARG 33 1HH1 ARG 33 -17.078 -4.829 11.170 278 2HH1 ARG 33 2HH1 ARG 33 -17.087 -6.549 11.373 279 1HH2 ARG 33 1HH2 ARG 33 -15.159 -7.201 8.527 280 2HH2 ARG 33 2HH2 ARG 33 -15.998 -7.895 9.874 Start of MODEL 8 1 H TYR 1 H TYR 1 -14.692 13.641 1.950 2 HA TYR 1 HA TYR 1 -12.433 11.763 1.829 3 1HB TYR 1 1HB TYR 1 -14.538 10.291 1.032 4 2HB TYR 1 2HB TYR 1 -13.983 10.333 2.697 5 HD1 TYR 1 HD1 TYR 1 -15.333 11.282 4.425 6 HD2 TYR 1 HD2 TYR 1 -16.550 11.585 0.358 7 HE1 TYR 1 HE1 TYR 1 -17.559 12.027 5.153 8 HE2 TYR 1 HE2 TYR 1 -18.779 12.331 1.076 9 HH TYR 1 HH TYR 1 -20.095 11.877 3.770 10 H LYS 2 H LYS 2 -11.444 12.419 0.013 11 HA LYS 2 HA LYS 2 -12.900 12.187 -2.476 12 1HB LYS 2 1HB LYS 2 -12.942 14.656 -1.490 13 2HB LYS 2 2HB LYS 2 -11.344 14.718 -2.219 14 1HG LYS 2 1HG LYS 2 -12.161 14.550 -4.358 15 2HG LYS 2 2HG LYS 2 -13.639 13.733 -3.844 16 1HD LYS 2 1HD LYS 2 -14.419 15.840 -4.391 17 2HD LYS 2 2HD LYS 2 -14.154 15.990 -2.653 18 1HE LYS 2 1HE LYS 2 -11.877 16.919 -3.197 19 2HE LYS 2 2HE LYS 2 -12.387 16.976 -4.884 20 1HZ LYS 2 1HZ LYS 2 -14.193 18.450 -4.252 21 2HZ LYS 2 2HZ LYS 2 -12.704 19.104 -3.789 22 3HZ LYS 2 3HZ LYS 2 -13.710 18.390 -2.631 23 H PHE 3 H PHE 3 -10.761 10.705 -1.232 24 HA PHE 3 HA PHE 3 -8.861 10.803 -3.420 25 1HB PHE 3 1HB PHE 3 -8.085 12.297 -1.397 26 2HB PHE 3 2HB PHE 3 -7.667 10.748 -0.671 27 HD1 PHE 3 HD1 PHE 3 -7.186 12.661 -3.838 28 HD2 PHE 3 HD2 PHE 3 -5.567 9.887 -1.050 29 HE1 PHE 3 HE1 PHE 3 -5.058 12.660 -5.074 30 HE2 PHE 3 HE2 PHE 3 -3.439 9.874 -2.281 31 HZ PHE 3 HZ PHE 3 -3.182 11.267 -4.297 32 H ALA 4 H ALA 4 -8.610 8.784 -4.094 33 HA ALA 4 HA ALA 4 -8.896 6.607 -2.163 34 1HB ALA 4 1HB ALA 4 -9.678 5.206 -4.026 35 2HB ALA 4 2HB ALA 4 -9.559 6.601 -5.099 36 3HB ALA 4 3HB ALA 4 -10.712 6.611 -3.766 37 H CYS 5 H CYS 5 -7.335 5.072 -2.024 38 HA CYS 5 HA CYS 5 -4.746 5.607 -2.935 39 1HB CYS 5 1HB CYS 5 -5.782 2.880 -2.154 40 2HB CYS 5 2HB CYS 5 -4.132 3.475 -2.028 41 HG CYS 5 HG CYS 5 -6.414 4.067 -0.054 42 HA PRO 6 HA PRO 6 -4.586 4.019 -7.057 43 1HB PRO 6 1HB PRO 6 -2.074 2.917 -7.086 44 2HB PRO 6 2HB PRO 6 -2.395 4.646 -7.237 45 1HG PRO 6 1HG PRO 6 -1.542 3.079 -4.845 46 2HG PRO 6 2HG PRO 6 -1.030 4.691 -5.371 47 1HD PRO 6 1HD PRO 6 -2.820 4.304 -3.378 48 2HD PRO 6 2HD PRO 6 -2.878 5.714 -4.454 49 H GLU 7 H GLU 7 -4.223 1.981 -4.292 50 HA GLU 7 HA GLU 7 -4.429 -0.462 -5.880 51 1HB GLU 7 1HB GLU 7 -3.799 0.075 -2.986 52 2HB GLU 7 2HB GLU 7 -4.165 -1.539 -3.573 53 1HG GLU 7 1HG GLU 7 -1.843 -1.436 -3.571 54 2HG GLU 7 2HG GLU 7 -2.286 -1.169 -5.255 55 H CYS 8 H CYS 8 -6.043 1.041 -3.033 56 HA CYS 8 HA CYS 8 -8.416 -0.571 -3.675 57 1HB CYS 8 1HB CYS 8 -9.184 -0.213 -1.419 58 2HB CYS 8 2HB CYS 8 -7.569 -0.858 -1.400 59 HG CYS 8 HG CYS 8 -8.023 2.177 -0.910 60 HA PRO 9 HA PRO 9 -10.879 2.909 -4.624 61 1HB PRO 9 1HB PRO 9 -13.301 1.873 -4.217 62 2HB PRO 9 2HB PRO 9 -12.218 1.196 -5.439 63 1HG PRO 9 1HG PRO 9 -12.855 0.182 -2.700 64 2HG PRO 9 2HG PRO 9 -12.606 -0.726 -4.202 65 1HD PRO 9 1HD PRO 9 -10.684 -0.331 -2.204 66 2HD PRO 9 2HD PRO 9 -10.354 -0.844 -3.863 67 H LYS 10 H LYS 10 -10.318 2.167 -1.454 68 HA LYS 10 HA LYS 10 -12.474 3.409 -0.111 69 1HB LYS 10 1HB LYS 10 -10.174 1.986 0.617 70 2HB LYS 10 2HB LYS 10 -9.988 3.570 1.359 71 1HG LYS 10 1HG LYS 10 -12.526 2.000 1.637 72 2HG LYS 10 2HG LYS 10 -11.148 1.735 2.707 73 1HD LYS 10 1HD LYS 10 -12.286 4.479 2.260 74 2HD LYS 10 2HD LYS 10 -12.967 3.384 3.464 75 1HE LYS 10 1HE LYS 10 -10.028 3.960 3.415 76 2HE LYS 10 2HE LYS 10 -11.148 5.085 4.182 77 1HZ LYS 10 1HZ LYS 10 -10.783 2.220 4.879 78 2HZ LYS 10 2HZ LYS 10 -11.934 3.245 5.577 79 3HZ LYS 10 3HZ LYS 10 -10.285 3.549 5.799 80 H ARG 11 H ARG 11 -12.930 5.464 0.225 81 HA ARG 11 HA ARG 11 -10.956 7.496 -0.529 82 1HB ARG 11 1HB ARG 11 -12.846 9.058 -0.653 83 2HB ARG 11 2HB ARG 11 -13.098 7.664 -1.690 84 1HG ARG 11 1HG ARG 11 -14.456 6.711 0.279 85 2HG ARG 11 2HG ARG 11 -14.462 8.370 0.879 86 1HD ARG 11 1HD ARG 11 -15.509 7.403 -1.780 87 2HD ARG 11 2HD ARG 11 -16.469 7.955 -0.408 88 HE ARG 11 HE ARG 11 -14.984 10.113 -0.894 89 1HH1 ARG 11 1HH1 ARG 11 -16.772 8.059 -3.099 90 2HH1 ARG 11 2HH1 ARG 11 -17.067 9.332 -4.235 91 1HH2 ARG 11 1HH2 ARG 11 -15.376 11.781 -2.396 92 2HH2 ARG 11 2HH2 ARG 11 -16.274 11.443 -3.837 93 H PHE 12 H PHE 12 -9.888 8.501 1.025 94 HA PHE 12 HA PHE 12 -10.798 8.254 3.781 95 1HB PHE 12 1HB PHE 12 -8.204 9.364 2.681 96 2HB PHE 12 2HB PHE 12 -8.565 9.120 4.381 97 HD1 PHE 12 HD1 PHE 12 -7.226 7.447 5.193 98 HD2 PHE 12 HD2 PHE 12 -9.023 6.933 1.369 99 HE1 PHE 12 HE1 PHE 12 -6.296 5.175 5.058 100 HE2 PHE 12 HE2 PHE 12 -8.098 4.667 1.233 101 HZ PHE 12 HZ PHE 12 -6.734 3.778 3.077 102 H MET 13 H MET 13 -8.936 11.028 2.688 103 HA MET 13 HA MET 13 -11.146 12.849 2.673 104 1HB MET 13 1HB MET 13 -10.290 12.267 5.182 105 2HB MET 13 2HB MET 13 -9.225 13.609 4.788 106 1HG MET 13 1HG MET 13 -11.509 14.703 4.015 107 2HG MET 13 2HG MET 13 -12.159 13.561 5.188 108 1HE MET 13 1HE MET 13 -11.312 16.868 4.561 109 2HE MET 13 2HE MET 13 -9.580 16.724 4.858 110 3HE MET 13 3HE MET 13 -10.600 17.599 5.999 111 H ARG 14 H ARG 14 -7.638 12.657 3.241 112 HA ARG 14 HA ARG 14 -7.244 14.696 1.145 113 1HB ARG 14 1HB ARG 14 -5.747 14.294 3.738 114 2HB ARG 14 2HB ARG 14 -5.136 15.291 2.426 115 1HG ARG 14 1HG ARG 14 -6.482 16.995 2.941 116 2HG ARG 14 2HG ARG 14 -7.873 15.941 3.209 117 1HD ARG 14 1HD ARG 14 -7.615 16.476 5.369 118 2HD ARG 14 2HD ARG 14 -6.283 15.325 5.337 119 HE ARG 14 HE ARG 14 -5.177 17.699 4.541 120 1HH1 ARG 14 1HH1 ARG 14 -6.933 16.606 7.367 121 2HH1 ARG 14 2HH1 ARG 14 -6.146 17.718 8.435 122 1HH2 ARG 14 1HH2 ARG 14 -4.142 19.157 5.952 123 2HH2 ARG 14 2HH2 ARG 14 -4.560 19.166 7.633 124 H SER 15 H SER 15 -4.714 14.597 0.531 125 HA SER 15 HA SER 15 -4.371 12.063 -0.726 126 1HB SER 15 1HB SER 15 -2.154 13.082 -1.450 127 2HB SER 15 2HB SER 15 -3.602 13.956 -1.943 128 HG SER 15 HG SER 15 -1.625 14.657 -0.117 129 H ASP 16 H ASP 16 -2.707 13.734 1.935 130 HA ASP 16 HA ASP 16 -0.743 11.752 2.365 131 1HB ASP 16 1HB ASP 16 -0.393 12.837 4.549 132 2HB ASP 16 2HB ASP 16 -0.474 14.007 3.237 133 H HIS 17 H HIS 17 -4.057 12.071 3.482 134 HA HIS 17 HA HIS 17 -4.089 10.331 5.641 135 1HB HIS 17 1HB HIS 17 -6.141 11.012 3.552 136 2HB HIS 17 2HB HIS 17 -6.494 9.817 4.797 137 HD1 HIS 17 HD1 HIS 17 -8.342 11.406 5.732 138 HD2 HIS 17 HD2 HIS 17 -4.485 12.938 5.921 139 HE1 HIS 17 HE1 HIS 17 -8.477 13.382 7.281 140 HE2 HIS 17 HE2 HIS 17 -6.147 14.336 7.322 141 H LEU 18 H LEU 18 -4.016 9.630 2.204 142 HA LEU 18 HA LEU 18 -4.277 6.757 2.662 143 1HB LEU 18 1HB LEU 18 -3.901 8.314 0.116 144 2HB LEU 18 2HB LEU 18 -4.149 6.588 0.208 145 HG LEU 18 HG LEU 18 -6.403 6.951 1.087 146 1HD1 LEU 18 1HD1 LEU 18 -7.287 9.343 0.820 147 2HD1 LEU 18 2HD1 LEU 18 -5.594 9.828 0.906 148 3HD1 LEU 18 3HD1 LEU 18 -6.334 8.972 2.257 149 1HD2 LEU 18 1HD2 LEU 18 -5.427 7.533 -1.501 150 2HD2 LEU 18 2HD2 LEU 18 -6.769 8.626 -1.165 151 3HD2 LEU 18 3HD2 LEU 18 -7.001 6.882 -1.039 152 H SER 19 H SER 19 -1.968 9.129 1.402 153 HA SER 19 HA SER 19 0.090 7.640 0.492 154 1HB SER 19 1HB SER 19 0.208 10.058 0.517 155 2HB SER 19 2HB SER 19 0.290 10.080 2.279 156 HG SER 19 HG SER 19 2.362 10.285 1.531 157 H LYS 20 H LYS 20 -0.727 8.049 3.906 158 HA LYS 20 HA LYS 20 1.586 6.524 4.769 159 1HB LYS 20 1HB LYS 20 0.650 8.432 6.102 160 2HB LYS 20 2HB LYS 20 -0.784 7.459 6.402 161 1HG LYS 20 1HG LYS 20 0.636 7.322 8.314 162 2HG LYS 20 2HG LYS 20 0.667 5.760 7.494 163 1HD LYS 20 1HD LYS 20 2.909 6.147 7.991 164 2HD LYS 20 2HD LYS 20 2.774 6.674 6.313 165 1HE LYS 20 1HE LYS 20 2.922 8.912 6.865 166 2HE LYS 20 2HE LYS 20 2.365 8.648 8.516 167 1HZ LYS 20 1HZ LYS 20 4.474 7.640 9.055 168 2HZ LYS 20 2HZ LYS 20 4.738 9.176 8.400 169 3HZ LYS 20 3HZ LYS 20 5.008 7.799 7.457 170 H HIS 21 H HIS 21 -1.837 6.024 4.177 171 HA HIS 21 HA HIS 21 -1.900 3.427 5.420 172 1HB HIS 21 1HB HIS 21 -3.991 4.344 5.556 173 2HB HIS 21 2HB HIS 21 -3.843 5.188 4.022 174 HD1 HIS 21 HD1 HIS 21 -5.601 2.426 5.514 175 HD2 HIS 21 HD2 HIS 21 -4.017 3.253 1.773 176 HE1 HIS 21 HE1 HIS 21 -6.803 0.908 3.885 177 H ILE 22 H ILE 22 -1.274 4.652 2.193 178 HA ILE 22 HA ILE 22 -1.770 2.232 0.812 179 HB ILE 22 HB ILE 22 -0.046 3.236 -0.876 180 1HG1 ILE 22 1HG1 ILE 22 -0.782 5.909 -0.139 181 2HG1 ILE 22 2HG1 ILE 22 0.074 5.134 1.188 182 1HG2 ILE 22 1HG2 ILE 22 -2.315 3.056 -1.476 183 2HG2 ILE 22 2HG2 ILE 22 -1.898 4.749 -1.733 184 3HG2 ILE 22 3HG2 ILE 22 -2.807 4.274 -0.299 185 1HD1 ILE 22 1HD1 ILE 22 1.299 4.738 -1.437 186 2HD1 ILE 22 2HD1 ILE 22 2.032 5.164 0.109 187 3HD1 ILE 22 3HD1 ILE 22 1.264 6.409 -0.875 188 H THR 23 H THR 23 1.218 3.579 2.130 189 HA THR 23 HA THR 23 2.926 1.580 1.226 190 HB THR 23 HB THR 23 3.145 3.152 3.805 191 HG1 THR 23 HG1 THR 23 4.036 3.730 1.175 192 1HG2 THR 23 1HG2 THR 23 5.190 1.625 2.227 193 2HG2 THR 23 2HG2 THR 23 4.803 1.502 3.944 194 3HG2 THR 23 3HG2 THR 23 5.623 2.936 3.325 195 H LEU 24 H LEU 24 0.524 1.361 3.679 196 HA LEU 24 HA LEU 24 1.686 -1.156 4.672 197 1HB LEU 24 1HB LEU 24 0.011 -0.969 6.500 198 2HB LEU 24 2HB LEU 24 1.164 0.355 6.463 199 HG LEU 24 HG LEU 24 -0.809 1.374 4.942 200 1HD1 LEU 24 1HD1 LEU 24 -2.526 0.380 7.084 201 2HD1 LEU 24 2HD1 LEU 24 -2.048 -0.844 5.908 202 3HD1 LEU 24 3HD1 LEU 24 -2.866 0.625 5.370 203 1HD2 LEU 24 1HD2 LEU 24 0.308 2.503 6.784 204 2HD2 LEU 24 2HD2 LEU 24 -0.598 1.534 7.944 205 3HD2 LEU 24 3HD2 LEU 24 -1.440 2.689 6.910 206 H HIS 25 H HIS 25 -1.264 0.285 3.338 207 HA HIS 25 HA HIS 25 -2.690 -2.177 3.286 208 1HB HIS 25 1HB HIS 25 -4.441 -0.814 3.035 209 2HB HIS 25 2HB HIS 25 -3.347 0.549 2.991 210 HD1 HIS 25 HD1 HIS 25 -5.061 -1.857 0.599 211 HD2 HIS 25 HD2 HIS 25 -3.330 1.921 0.667 212 HE1 HIS 25 HE1 HIS 25 -5.579 -0.794 -1.637 213 H GLU 26 H GLU 26 -0.640 -0.458 0.993 214 HA GLU 26 HA GLU 26 -1.429 -2.232 -1.158 215 1HB GLU 26 1HB GLU 26 -0.205 -0.909 -2.580 216 2HB GLU 26 2HB GLU 26 -0.596 0.254 -1.325 217 1HG GLU 26 1HG GLU 26 1.670 -0.339 -0.319 218 2HG GLU 26 2HG GLU 26 2.014 -1.115 -1.863 219 H LEU 27 H LEU 27 0.607 -2.401 1.530 220 HA LEU 27 HA LEU 27 2.422 -4.327 0.245 221 1HB LEU 27 1HB LEU 27 2.463 -2.865 2.868 222 2HB LEU 27 2HB LEU 27 3.457 -4.289 2.624 223 1HD1 LEU 27 1HD1 LEU 27 5.319 -4.303 1.198 224 2HD1 LEU 27 2HD1 LEU 27 5.842 -2.863 0.325 225 3HD1 LEU 27 3HD1 LEU 27 4.458 -3.791 -0.253 226 1HD2 LEU 27 1HD2 LEU 27 3.341 -1.808 -0.378 227 2HD2 LEU 27 2HD2 LEU 27 4.047 -0.603 0.701 228 3HD2 LEU 27 3HD2 LEU 27 2.444 -1.262 1.042 229 H LEU 28 H LEU 28 0.579 -4.124 3.297 230 HA LEU 28 HA LEU 28 0.185 -7.035 3.179 231 1HB LEU 28 1HB LEU 28 0.273 -5.060 5.430 232 2HB LEU 28 2HB LEU 28 -0.566 -6.585 5.637 233 HG LEU 28 HG LEU 28 2.198 -6.757 4.590 234 1HD1 LEU 28 1HD1 LEU 28 2.457 -5.010 6.264 235 2HD1 LEU 28 2HD1 LEU 28 3.182 -6.521 6.814 236 3HD1 LEU 28 3HD1 LEU 28 1.620 -6.008 7.453 237 1HD2 LEU 28 1HD2 LEU 28 2.261 -8.719 5.975 238 2HD2 LEU 28 2HD2 LEU 28 0.752 -8.716 5.063 239 3HD2 LEU 28 3HD2 LEU 28 0.752 -8.261 6.767 240 H GLY 29 H GLY 29 -1.877 -7.933 3.463 241 1HA GLY 29 1HA GLY 29 -4.041 -6.219 2.557 242 2HA GLY 29 2HA GLY 29 -4.094 -7.967 2.731 243 H GLU 30 H GLU 30 -3.837 -5.025 4.742 244 HA GLU 30 HA GLU 30 -6.092 -5.767 6.322 245 1HB GLU 30 1HB GLU 30 -4.197 -7.246 7.198 246 2HB GLU 30 2HB GLU 30 -3.469 -5.768 7.811 247 1HG GLU 30 1HG GLU 30 -6.276 -6.550 8.517 248 2HG GLU 30 2HG GLU 30 -4.886 -7.164 9.409 249 H GLU 31 H GLU 31 -6.923 -3.750 6.097 250 HA GLU 31 HA GLU 31 -5.272 -1.481 6.977 251 1HB GLU 31 1HB GLU 31 -7.249 -0.147 5.901 252 2HB GLU 31 2HB GLU 31 -5.997 -0.844 4.888 253 1HG GLU 31 1HG GLU 31 -7.435 -2.184 3.840 254 2HG GLU 31 2HG GLU 31 -8.242 -2.648 5.335 255 H ARG 32 H ARG 32 -8.709 -2.487 7.122 256 HA ARG 32 HA ARG 32 -8.899 -1.163 9.740 257 1HB ARG 32 1HB ARG 32 -10.532 -0.928 7.547 258 2HB ARG 32 2HB ARG 32 -11.388 -2.122 8.512 259 1HG ARG 32 1HG ARG 32 -10.999 -0.413 10.447 260 2HG ARG 32 2HG ARG 32 -10.786 0.732 9.122 261 1HD ARG 32 1HD ARG 32 -13.065 0.855 9.669 262 2HD ARG 32 2HD ARG 32 -12.997 -0.145 8.218 263 HE ARG 32 HE ARG 32 -12.923 -1.729 10.585 264 1HH1 ARG 32 1HH1 ARG 32 -15.099 0.066 8.508 265 2HH1 ARG 32 2HH1 ARG 32 -16.481 -0.886 8.929 266 1HH2 ARG 32 1HH2 ARG 32 -14.751 -2.977 11.137 267 2HH2 ARG 32 2HH2 ARG 32 -16.286 -2.612 10.421 268 H ARG 33 H ARG 33 -10.509 -2.253 11.267 269 HA ARG 33 HA ARG 33 -9.925 -5.137 11.314 270 1HB ARG 33 1HB ARG 33 -10.346 -4.978 13.769 271 2HB ARG 33 2HB ARG 33 -8.969 -4.038 13.217 272 1HG ARG 33 1HG ARG 33 -11.514 -2.571 13.317 273 2HG ARG 33 2HG ARG 33 -10.890 -3.116 14.875 274 1HD ARG 33 1HD ARG 33 -8.698 -2.072 14.264 275 2HD ARG 33 2HD ARG 33 -9.485 -1.393 12.841 276 HE ARG 33 HE ARG 33 -10.578 0.127 14.185 277 1HH1 ARG 33 1HH1 ARG 33 -8.960 -2.245 16.193 278 2HH1 ARG 33 2HH1 ARG 33 -9.191 -1.345 17.653 279 1HH2 ARG 33 1HH2 ARG 33 -10.883 1.303 16.112 280 2HH2 ARG 33 2HH2 ARG 33 -10.283 0.669 17.609 Start of MODEL 9 1 H TYR 1 H TYR 1 -14.673 13.843 1.620 2 HA TYR 1 HA TYR 1 -12.881 12.686 0.775 3 1HB TYR 1 1HB TYR 1 -15.287 10.931 0.243 4 2HB TYR 1 2HB TYR 1 -13.703 10.430 0.820 5 HD1 TYR 1 HD1 TYR 1 -13.003 11.044 3.153 6 HD2 TYR 1 HD2 TYR 1 -16.972 11.641 1.743 7 HE1 TYR 1 HE1 TYR 1 -13.793 11.231 5.473 8 HE2 TYR 1 HE2 TYR 1 -17.774 11.830 4.059 9 HH TYR 1 HH TYR 1 -16.673 10.817 6.477 10 H LYS 2 H LYS 2 -11.796 13.209 -1.057 11 HA LYS 2 HA LYS 2 -12.763 12.018 -3.556 12 1HB LYS 2 1HB LYS 2 -12.140 14.892 -3.055 13 2HB LYS 2 2HB LYS 2 -11.710 14.212 -4.617 14 1HG LYS 2 1HG LYS 2 -13.854 14.046 -5.290 15 2HG LYS 2 2HG LYS 2 -14.446 13.648 -3.677 16 1HD LYS 2 1HD LYS 2 -14.962 15.778 -3.238 17 2HD LYS 2 2HD LYS 2 -13.408 16.359 -3.837 18 1HE LYS 2 1HE LYS 2 -15.489 15.464 -5.782 19 2HE LYS 2 2HE LYS 2 -15.638 17.048 -5.027 20 1HZ LYS 2 1HZ LYS 2 -13.297 16.087 -6.584 21 2HZ LYS 2 2HZ LYS 2 -13.436 17.608 -5.858 22 3HZ LYS 2 3HZ LYS 2 -14.466 17.183 -7.130 23 H PHE 3 H PHE 3 -10.861 10.835 -1.975 24 HA PHE 3 HA PHE 3 -8.575 10.871 -3.750 25 1HB PHE 3 1HB PHE 3 -8.297 12.561 -1.720 26 2HB PHE 3 2HB PHE 3 -7.873 11.087 -0.855 27 HD1 PHE 3 HD1 PHE 3 -6.868 13.444 -3.457 28 HD2 PHE 3 HD2 PHE 3 -5.868 9.861 -1.410 29 HE1 PHE 3 HE1 PHE 3 -4.577 13.579 -4.344 30 HE2 PHE 3 HE2 PHE 3 -3.574 9.976 -2.285 31 HZ PHE 3 HZ PHE 3 -2.926 11.845 -3.762 32 H ALA 4 H ALA 4 -8.599 8.779 -4.281 33 HA ALA 4 HA ALA 4 -8.793 6.794 -2.144 34 1HB ALA 4 1HB ALA 4 -10.677 6.674 -3.669 35 2HB ALA 4 2HB ALA 4 -9.671 5.233 -3.818 36 3HB ALA 4 3HB ALA 4 -9.576 6.505 -5.037 37 H CYS 5 H CYS 5 -7.396 5.018 -2.147 38 HA CYS 5 HA CYS 5 -4.775 5.502 -3.073 39 1HB CYS 5 1HB CYS 5 -5.868 2.820 -2.223 40 2HB CYS 5 2HB CYS 5 -4.204 3.381 -2.128 41 HG CYS 5 HG CYS 5 -6.133 3.614 0.062 42 HA PRO 6 HA PRO 6 -4.770 3.803 -7.149 43 1HB PRO 6 1HB PRO 6 -2.266 2.735 -7.280 44 2HB PRO 6 2HB PRO 6 -2.584 4.471 -7.360 45 1HG PRO 6 1HG PRO 6 -1.693 2.813 -5.036 46 2HG PRO 6 2HG PRO 6 -1.140 4.418 -5.543 47 1HD PRO 6 1HD PRO 6 -2.894 4.053 -3.515 48 2HD PRO 6 2HD PRO 6 -2.932 5.483 -4.565 49 H GLU 7 H GLU 7 -4.348 1.804 -4.367 50 HA GLU 7 HA GLU 7 -4.577 -0.652 -5.944 51 1HB GLU 7 1HB GLU 7 -3.710 -0.055 -3.138 52 2HB GLU 7 2HB GLU 7 -4.256 -1.670 -3.560 53 1HG GLU 7 1HG GLU 7 -1.911 -1.685 -3.749 54 2HG GLU 7 2HG GLU 7 -2.540 -1.657 -5.395 55 H CYS 8 H CYS 8 -6.094 0.883 -3.068 56 HA CYS 8 HA CYS 8 -8.457 -0.797 -3.553 57 1HB CYS 8 1HB CYS 8 -9.123 -0.405 -1.283 58 2HB CYS 8 2HB CYS 8 -7.477 -0.963 -1.305 59 HG CYS 8 HG CYS 8 -6.789 1.595 -0.861 60 HA PRO 9 HA PRO 9 -11.042 2.579 -4.519 61 1HB PRO 9 1HB PRO 9 -13.422 1.588 -3.812 62 2HB PRO 9 2HB PRO 9 -12.459 0.840 -5.091 63 1HG PRO 9 1HG PRO 9 -12.836 -0.017 -2.255 64 2HG PRO 9 2HG PRO 9 -12.715 -1.007 -3.720 65 1HD PRO 9 1HD PRO 9 -10.630 -0.506 -1.925 66 2HD PRO 9 2HD PRO 9 -10.438 -1.099 -3.577 67 H LYS 10 H LYS 10 -10.352 1.943 -1.294 68 HA LYS 10 HA LYS 10 -12.303 3.265 0.161 69 1HB LYS 10 1HB LYS 10 -9.465 2.561 0.589 70 2HB LYS 10 2HB LYS 10 -10.084 3.865 1.594 71 1HG LYS 10 1HG LYS 10 -11.600 1.300 1.365 72 2HG LYS 10 2HG LYS 10 -10.204 1.419 2.437 73 1HD LYS 10 1HD LYS 10 -11.593 2.248 3.972 74 2HD LYS 10 2HD LYS 10 -11.676 3.707 2.984 75 1HE LYS 10 1HE LYS 10 -13.906 3.183 3.214 76 2HE LYS 10 2HE LYS 10 -13.517 2.388 1.689 77 1HZ LYS 10 1HZ LYS 10 -13.641 1.075 4.352 78 2HZ LYS 10 2HZ LYS 10 -13.239 0.306 2.900 79 3HZ LYS 10 3HZ LYS 10 -14.794 0.935 3.121 80 H ARG 11 H ARG 11 -12.908 5.298 0.366 81 HA ARG 11 HA ARG 11 -11.304 7.390 -0.915 82 1HB ARG 11 1HB ARG 11 -13.413 8.768 -0.658 83 2HB ARG 11 2HB ARG 11 -13.526 7.398 -1.751 84 1HG ARG 11 1HG ARG 11 -14.862 6.180 -0.286 85 2HG ARG 11 2HG ARG 11 -14.397 7.161 1.105 86 1HD ARG 11 1HD ARG 11 -15.507 9.056 -0.443 87 2HD ARG 11 2HD ARG 11 -16.432 7.655 -0.980 88 HE ARG 11 HE ARG 11 -16.449 7.596 1.787 89 1HH1 ARG 11 1HH1 ARG 11 -17.568 9.756 -0.731 90 2HH1 ARG 11 2HH1 ARG 11 -18.889 10.364 0.209 91 1HH2 ARG 11 1HH2 ARG 11 -18.189 8.402 3.020 92 2HH2 ARG 11 2HH2 ARG 11 -19.241 9.597 2.337 93 H PHE 12 H PHE 12 -10.069 8.621 0.320 94 HA PHE 12 HA PHE 12 -10.631 8.794 3.195 95 1HB PHE 12 1HB PHE 12 -8.139 9.612 1.690 96 2HB PHE 12 2HB PHE 12 -8.330 9.590 3.433 97 HD1 PHE 12 HD1 PHE 12 -7.155 7.925 4.446 98 HD2 PHE 12 HD2 PHE 12 -8.929 7.128 0.659 99 HE1 PHE 12 HE1 PHE 12 -6.267 5.633 4.515 100 HE2 PHE 12 HE2 PHE 12 -8.049 4.834 0.727 101 HZ PHE 12 HZ PHE 12 -6.707 4.078 2.654 102 H MET 13 H MET 13 -9.587 11.060 4.036 103 HA MET 13 HA MET 13 -11.296 13.093 2.831 104 1HB MET 13 1HB MET 13 -11.141 12.534 5.358 105 2HB MET 13 2HB MET 13 -9.659 13.477 5.319 106 1HG MET 13 1HG MET 13 -10.844 15.322 5.557 107 2HG MET 13 2HG MET 13 -11.632 15.006 4.012 108 1HE MET 13 1HE MET 13 -15.154 14.898 5.021 109 2HE MET 13 2HE MET 13 -14.117 14.241 3.756 110 3HE MET 13 3HE MET 13 -13.899 15.904 4.298 111 H ARG 14 H ARG 14 -7.874 12.475 3.479 112 HA ARG 14 HA ARG 14 -7.208 14.780 1.766 113 1HB ARG 14 1HB ARG 14 -5.697 13.911 4.238 114 2HB ARG 14 2HB ARG 14 -5.239 15.222 3.162 115 1HG ARG 14 1HG ARG 14 -7.146 16.508 3.801 116 2HG ARG 14 2HG ARG 14 -7.814 15.155 4.716 117 1HD ARG 14 1HD ARG 14 -6.867 16.379 6.407 118 2HD ARG 14 2HD ARG 14 -5.532 15.302 6.000 119 HE ARG 14 HE ARG 14 -5.136 17.502 4.432 120 1HH1 ARG 14 1HH1 ARG 14 -5.496 16.972 7.877 121 2HH1 ARG 14 2HH1 ARG 14 -4.502 18.322 8.311 122 1HH2 ARG 14 1HH2 ARG 14 -3.829 19.276 5.012 123 2HH2 ARG 14 2HH2 ARG 14 -3.555 19.631 6.685 124 H SER 15 H SER 15 -4.895 14.638 0.954 125 HA SER 15 HA SER 15 -4.556 12.162 -0.418 126 1HB SER 15 1HB SER 15 -2.552 14.424 -0.193 127 2HB SER 15 2HB SER 15 -2.632 13.193 -1.453 128 HG SER 15 HG SER 15 -4.070 15.516 -1.165 129 H ASP 16 H ASP 16 -2.753 13.766 2.199 130 HA ASP 16 HA ASP 16 -0.749 11.815 2.478 131 1HB ASP 16 1HB ASP 16 -0.429 12.771 4.766 132 2HB ASP 16 2HB ASP 16 -0.426 13.969 3.478 133 H HIS 17 H HIS 17 -4.035 11.967 3.685 134 HA HIS 17 HA HIS 17 -3.960 10.103 5.743 135 1HB HIS 17 1HB HIS 17 -6.096 10.804 3.736 136 2HB HIS 17 2HB HIS 17 -6.368 9.578 4.968 137 HD1 HIS 17 HD1 HIS 17 -8.293 11.362 5.681 138 HD2 HIS 17 HD2 HIS 17 -4.355 12.466 6.406 139 HE1 HIS 17 HE1 HIS 17 -8.417 13.235 7.353 140 HE2 HIS 17 HE2 HIS 17 -6.027 13.940 7.717 141 H LEU 18 H LEU 18 -3.804 9.646 2.283 142 HA LEU 18 HA LEU 18 -4.080 6.751 2.484 143 1HB LEU 18 1HB LEU 18 -3.510 8.522 0.120 144 2HB LEU 18 2HB LEU 18 -3.751 6.792 0.042 145 HG LEU 18 HG LEU 18 -6.071 7.194 0.961 146 1HD1 LEU 18 1HD1 LEU 18 -6.110 9.311 1.866 147 2HD1 LEU 18 2HD1 LEU 18 -6.822 9.601 0.278 148 3HD1 LEU 18 3HD1 LEU 18 -5.129 9.996 0.572 149 1HD2 LEU 18 1HD2 LEU 18 -5.832 6.627 -1.306 150 2HD2 LEU 18 2HD2 LEU 18 -5.158 8.206 -1.708 151 3HD2 LEU 18 3HD2 LEU 18 -6.864 8.056 -1.284 152 H SER 19 H SER 19 -1.700 9.145 1.369 153 HA SER 19 HA SER 19 0.376 7.660 0.576 154 1HB SER 19 1HB SER 19 0.614 10.035 0.601 155 2HB SER 19 2HB SER 19 0.455 10.105 2.356 156 HG SER 19 HG SER 19 2.644 9.352 0.785 157 H LYS 20 H LYS 20 -0.480 8.116 3.989 158 HA LYS 20 HA LYS 20 1.735 6.481 4.887 159 1HB LYS 20 1HB LYS 20 -0.503 7.955 6.215 160 2HB LYS 20 2HB LYS 20 0.326 6.687 7.108 161 1HG LYS 20 1HG LYS 20 1.774 8.262 7.712 162 2HG LYS 20 2HG LYS 20 2.401 8.161 6.066 163 1HD LYS 20 1HD LYS 20 1.998 10.429 6.302 164 2HD LYS 20 2HD LYS 20 0.520 9.867 5.519 165 1HE LYS 20 1HE LYS 20 -0.119 9.545 8.138 166 2HE LYS 20 2HE LYS 20 0.942 10.950 8.221 167 1HZ LYS 20 1HZ LYS 20 -1.396 10.738 6.404 168 2HZ LYS 20 2HZ LYS 20 -0.444 12.108 6.682 169 3HZ LYS 20 3HZ LYS 20 -1.432 11.504 7.913 170 H HIS 21 H HIS 21 -1.690 6.108 4.230 171 HA HIS 21 HA HIS 21 -1.879 3.499 5.433 172 1HB HIS 21 1HB HIS 21 -3.944 4.471 5.531 173 2HB HIS 21 2HB HIS 21 -3.718 5.364 4.035 174 HD1 HIS 21 HD1 HIS 21 -5.788 2.804 5.325 175 HD2 HIS 21 HD2 HIS 21 -3.743 3.332 1.758 176 HE1 HIS 21 HE1 HIS 21 -6.937 1.321 3.625 177 H ILE 22 H ILE 22 -1.307 4.740 2.167 178 HA ILE 22 HA ILE 22 -1.821 2.327 0.812 179 HB ILE 22 HB ILE 22 -0.128 3.319 -0.921 180 1HG1 ILE 22 1HG1 ILE 22 -0.822 5.999 -0.175 181 2HG1 ILE 22 2HG1 ILE 22 0.047 5.220 1.143 182 1HG2 ILE 22 1HG2 ILE 22 -2.240 3.315 -1.735 183 2HG2 ILE 22 2HG2 ILE 22 -2.099 5.051 -1.459 184 3HG2 ILE 22 3HG2 ILE 22 -2.922 4.035 -0.277 185 1HD1 ILE 22 1HD1 ILE 22 1.886 4.691 -0.337 186 2HD1 ILE 22 2HD1 ILE 22 1.540 6.420 -0.379 187 3HD1 ILE 22 3HD1 ILE 22 1.005 5.381 -1.701 188 H THR 23 H THR 23 1.239 3.641 2.014 189 HA THR 23 HA THR 23 2.898 1.638 1.070 190 HB THR 23 HB THR 23 3.154 3.129 3.693 191 HG1 THR 23 HG1 THR 23 3.282 4.725 2.318 192 1HG2 THR 23 1HG2 THR 23 5.186 1.639 2.060 193 2HG2 THR 23 2HG2 THR 23 4.767 1.410 3.758 194 3HG2 THR 23 3HG2 THR 23 5.615 2.870 3.248 195 H LEU 24 H LEU 24 0.624 1.480 3.703 196 HA LEU 24 HA LEU 24 1.692 -1.120 4.547 197 1HB LEU 24 1HB LEU 24 0.094 -0.920 6.439 198 2HB LEU 24 2HB LEU 24 1.284 0.369 6.381 199 HG LEU 24 HG LEU 24 -0.710 1.502 4.979 200 1HD1 LEU 24 1HD1 LEU 24 -2.762 0.753 5.406 201 2HD1 LEU 24 2HD1 LEU 24 -2.411 0.506 7.118 202 3HD1 LEU 24 3HD1 LEU 24 -1.970 -0.731 5.940 203 1HD2 LEU 24 1HD2 LEU 24 0.570 2.374 6.950 204 2HD2 LEU 24 2HD2 LEU 24 -0.617 1.575 7.982 205 3HD2 LEU 24 3HD2 LEU 24 -1.125 2.856 6.881 206 H HIS 25 H HIS 25 -1.289 0.412 3.368 207 HA HIS 25 HA HIS 25 -2.816 -1.973 3.343 208 1HB HIS 25 1HB HIS 25 -4.476 -0.523 2.988 209 2HB HIS 25 2HB HIS 25 -3.315 0.776 2.847 210 HD1 HIS 25 HD1 HIS 25 -5.007 -1.792 0.597 211 HD2 HIS 25 HD2 HIS 25 -3.357 2.023 0.469 212 HE1 HIS 25 HE1 HIS 25 -5.521 -0.867 -1.699 213 H GLU 26 H GLU 26 -0.577 -0.505 1.083 214 HA GLU 26 HA GLU 26 -1.312 -2.378 -1.025 215 1HB GLU 26 1HB GLU 26 0.003 -1.130 -2.466 216 2HB GLU 26 2HB GLU 26 -0.542 0.098 -1.336 217 1HG GLU 26 1HG GLU 26 1.634 0.653 -1.329 218 2HG GLU 26 2HG GLU 26 1.740 -0.635 -0.131 219 H LEU 27 H LEU 27 0.923 -2.088 1.602 220 HA LEU 27 HA LEU 27 2.858 -3.954 0.560 221 1HB LEU 27 1HB LEU 27 3.845 -2.546 2.083 222 2HB LEU 27 2HB LEU 27 2.433 -2.498 3.120 223 1HD1 LEU 27 1HD1 LEU 27 5.685 -4.667 4.191 224 2HD1 LEU 27 2HD1 LEU 27 5.467 -2.950 3.852 225 3HD1 LEU 27 3HD1 LEU 27 5.641 -4.097 2.524 226 1HD2 LEU 27 1HD2 LEU 27 3.264 -4.962 5.413 227 2HD2 LEU 27 2HD2 LEU 27 2.096 -3.781 4.820 228 3HD2 LEU 27 3HD2 LEU 27 3.662 -3.244 5.427 229 H LEU 28 H LEU 28 0.580 -4.123 3.311 230 HA LEU 28 HA LEU 28 0.577 -7.049 3.046 231 1HB LEU 28 1HB LEU 28 0.903 -5.427 5.269 232 2HB LEU 28 2HB LEU 28 -0.763 -5.956 5.392 233 HG LEU 28 HG LEU 28 -0.006 -8.309 5.258 234 1HD1 LEU 28 1HD1 LEU 28 2.422 -8.747 5.616 235 2HD1 LEU 28 2HD1 LEU 28 2.729 -7.047 5.258 236 3HD1 LEU 28 3HD1 LEU 28 2.028 -8.095 4.025 237 1HD2 LEU 28 1HD2 LEU 28 0.673 -8.462 7.497 238 2HD2 LEU 28 2HD2 LEU 28 -0.275 -6.977 7.415 239 3HD2 LEU 28 3HD2 LEU 28 1.487 -6.898 7.448 240 H GLY 29 H GLY 29 -1.086 -7.886 1.982 241 1HA GLY 29 1HA GLY 29 -3.575 -6.372 1.741 242 2HA GLY 29 2HA GLY 29 -3.126 -7.792 0.808 243 H GLU 30 H GLU 30 -4.128 -6.725 4.038 244 HA GLU 30 HA GLU 30 -4.891 -9.429 4.773 245 1HB GLU 30 1HB GLU 30 -4.224 -7.030 6.185 246 2HB GLU 30 2HB GLU 30 -5.825 -7.552 6.692 247 1HG GLU 30 1HG GLU 30 -4.533 -8.690 8.179 248 2HG GLU 30 2HG GLU 30 -4.655 -9.889 6.893 249 H GLU 31 H GLU 31 -6.667 -10.115 3.729 250 HA GLU 31 HA GLU 31 -9.018 -8.350 3.632 251 1HB GLU 31 1HB GLU 31 -9.832 -9.677 1.815 252 2HB GLU 31 2HB GLU 31 -8.148 -9.304 1.482 253 1HG GLU 31 1HG GLU 31 -7.670 -11.451 1.290 254 2HG GLU 31 2HG GLU 31 -8.287 -11.772 2.909 255 H ARG 32 H ARG 32 -11.158 -9.699 3.675 256 HA ARG 32 HA ARG 32 -11.225 -11.011 6.242 257 1HB ARG 32 1HB ARG 32 -12.981 -9.393 5.178 258 2HB ARG 32 2HB ARG 32 -13.585 -10.847 4.397 259 1HG ARG 32 1HG ARG 32 -13.281 -11.544 7.078 260 2HG ARG 32 2HG ARG 32 -13.961 -9.915 7.095 261 1HD ARG 32 1HD ARG 32 -15.813 -11.369 7.062 262 2HD ARG 32 2HD ARG 32 -15.661 -10.763 5.414 263 HE ARG 32 HE ARG 32 -15.201 -12.891 4.707 264 1HH1 ARG 32 1HH1 ARG 32 -14.871 -12.790 8.193 265 2HH1 ARG 32 2HH1 ARG 32 -14.711 -14.505 8.350 266 1HH2 ARG 32 1HH2 ARG 32 -14.988 -15.150 4.922 267 2HH2 ARG 32 2HH2 ARG 32 -14.777 -15.846 6.494 268 H ARG 33 H ARG 33 -9.918 -12.859 5.716 269 HA ARG 33 HA ARG 33 -9.602 -15.056 5.275 270 1HB ARG 33 1HB ARG 33 -12.608 -14.957 5.080 271 2HB ARG 33 2HB ARG 33 -11.709 -16.450 4.853 272 1HG ARG 33 1HG ARG 33 -11.313 -14.797 7.315 273 2HG ARG 33 2HG ARG 33 -12.681 -15.903 7.177 274 1HD ARG 33 1HD ARG 33 -10.097 -17.059 6.410 275 2HD ARG 33 2HD ARG 33 -10.205 -16.577 8.102 276 HE ARG 33 HE ARG 33 -12.489 -17.971 7.720 277 1HH1 ARG 33 1HH1 ARG 33 -9.126 -18.705 7.075 278 2HH1 ARG 33 2HH1 ARG 33 -9.329 -20.410 7.303 279 1HH2 ARG 33 1HH2 ARG 33 -12.748 -20.216 8.025 280 2HH2 ARG 33 2HH2 ARG 33 -11.383 -21.267 7.842 Start of MODEL 10 1 H TYR 1 H TYR 1 -14.881 13.009 2.283 2 HA TYR 1 HA TYR 1 -12.920 12.408 1.267 3 1HB TYR 1 1HB TYR 1 -15.101 10.734 -0.006 4 2HB TYR 1 2HB TYR 1 -13.463 10.216 0.373 5 HD1 TYR 1 HD1 TYR 1 -12.786 10.254 2.877 6 HD2 TYR 1 HD2 TYR 1 -16.817 10.379 1.523 7 HE1 TYR 1 HE1 TYR 1 -13.543 9.469 5.081 8 HE2 TYR 1 HE2 TYR 1 -17.586 9.594 3.723 9 HH TYR 1 HH TYR 1 -16.122 8.085 5.755 10 H LYS 2 H LYS 2 -11.521 12.635 -0.403 11 HA LYS 2 HA LYS 2 -12.464 12.809 -3.133 12 1HB LYS 2 1HB LYS 2 -12.549 15.149 -1.885 13 2HB LYS 2 2HB LYS 2 -10.832 15.152 -2.261 14 1HG LYS 2 1HG LYS 2 -11.733 16.257 -4.067 15 2HG LYS 2 2HG LYS 2 -11.613 14.603 -4.671 16 1HD LYS 2 1HD LYS 2 -14.052 14.417 -3.707 17 2HD LYS 2 2HD LYS 2 -14.025 16.173 -3.885 18 1HE LYS 2 1HE LYS 2 -14.884 15.477 -5.919 19 2HE LYS 2 2HE LYS 2 -13.169 15.673 -6.276 20 1HZ LYS 2 1HZ LYS 2 -14.509 13.099 -5.633 21 2HZ LYS 2 2HZ LYS 2 -12.871 13.295 -6.005 22 3HZ LYS 2 3HZ LYS 2 -14.047 13.606 -7.179 23 H PHE 3 H PHE 3 -10.733 10.973 -1.799 24 HA PHE 3 HA PHE 3 -8.539 10.998 -3.613 25 1HB PHE 3 1HB PHE 3 -7.984 12.591 -1.544 26 2HB PHE 3 2HB PHE 3 -7.549 11.057 -0.803 27 HD1 PHE 3 HD1 PHE 3 -6.776 13.401 -3.525 28 HD2 PHE 3 HD2 PHE 3 -5.593 9.875 -1.473 29 HE1 PHE 3 HE1 PHE 3 -4.584 13.490 -4.638 30 HE2 PHE 3 HE2 PHE 3 -3.401 9.949 -2.575 31 HZ PHE 3 HZ PHE 3 -2.891 11.762 -4.166 32 H ALA 4 H ALA 4 -8.555 8.921 -4.177 33 HA ALA 4 HA ALA 4 -8.850 6.893 -2.089 34 1HB ALA 4 1HB ALA 4 -10.731 6.872 -3.606 35 2HB ALA 4 2HB ALA 4 -9.768 5.412 -3.829 36 3HB ALA 4 3HB ALA 4 -9.645 6.735 -4.988 37 H CYS 5 H CYS 5 -7.462 5.139 -2.044 38 HA CYS 5 HA CYS 5 -4.845 5.518 -2.988 39 1HB CYS 5 1HB CYS 5 -6.089 2.899 -2.129 40 2HB CYS 5 2HB CYS 5 -4.377 3.305 -2.130 41 HG CYS 5 HG CYS 5 -5.966 3.585 0.219 42 HA PRO 6 HA PRO 6 -4.936 3.864 -7.089 43 1HB PRO 6 1HB PRO 6 -2.421 2.881 -7.316 44 2HB PRO 6 2HB PRO 6 -2.771 4.614 -7.306 45 1HG PRO 6 1HG PRO 6 -1.804 2.864 -5.077 46 2HG PRO 6 2HG PRO 6 -1.270 4.493 -5.533 47 1HD PRO 6 1HD PRO 6 -2.984 4.031 -3.484 48 2HD PRO 6 2HD PRO 6 -3.038 5.508 -4.466 49 H GLU 7 H GLU 7 -4.378 1.844 -4.342 50 HA GLU 7 HA GLU 7 -4.573 -0.599 -5.941 51 1HB GLU 7 1HB GLU 7 -3.559 0.040 -3.215 52 2HB GLU 7 2HB GLU 7 -4.218 -1.567 -3.487 53 1HG GLU 7 1HG GLU 7 -2.451 -0.914 -5.629 54 2HG GLU 7 2HG GLU 7 -1.642 -0.607 -4.094 55 H CYS 8 H CYS 8 -6.106 0.921 -3.075 56 HA CYS 8 HA CYS 8 -8.393 -0.885 -3.466 57 1HB CYS 8 1HB CYS 8 -9.047 -0.440 -1.202 58 2HB CYS 8 2HB CYS 8 -7.379 -0.925 -1.230 59 HG CYS 8 HG CYS 8 -7.147 1.065 0.226 60 HA PRO 9 HA PRO 9 -11.148 2.328 -4.514 61 1HB PRO 9 1HB PRO 9 -13.470 1.282 -3.686 62 2HB PRO 9 2HB PRO 9 -12.521 0.522 -4.967 63 1HG PRO 9 1HG PRO 9 -12.778 -0.241 -2.093 64 2HG PRO 9 2HG PRO 9 -12.655 -1.279 -3.523 65 1HD PRO 9 1HD PRO 9 -10.548 -0.627 -1.805 66 2HD PRO 9 2HD PRO 9 -10.375 -1.275 -3.440 67 H LYS 10 H LYS 10 -10.438 1.783 -1.246 68 HA LYS 10 HA LYS 10 -12.391 3.202 0.127 69 1HB LYS 10 1HB LYS 10 -9.705 2.230 0.670 70 2HB LYS 10 2HB LYS 10 -10.028 3.755 1.486 71 1HG LYS 10 1HG LYS 10 -11.932 1.441 1.650 72 2HG LYS 10 2HG LYS 10 -10.553 1.599 2.740 73 1HD LYS 10 1HD LYS 10 -11.974 2.776 4.023 74 2HD LYS 10 2HD LYS 10 -11.648 4.088 2.890 75 1HE LYS 10 1HE LYS 10 -13.608 3.486 1.589 76 2HE LYS 10 2HE LYS 10 -13.912 2.107 2.645 77 1HZ LYS 10 1HZ LYS 10 -15.327 3.988 3.201 78 2HZ LYS 10 2HZ LYS 10 -13.971 4.961 3.475 79 3HZ LYS 10 3HZ LYS 10 -14.276 3.635 4.480 80 H ARG 11 H ARG 11 -12.866 5.271 0.378 81 HA ARG 11 HA ARG 11 -11.146 7.258 -0.933 82 1HB ARG 11 1HB ARG 11 -13.163 8.718 -0.915 83 2HB ARG 11 2HB ARG 11 -13.371 7.243 -1.846 84 1HG ARG 11 1HG ARG 11 -14.231 6.750 0.823 85 2HG ARG 11 2HG ARG 11 -14.976 8.244 0.252 86 1HD ARG 11 1HD ARG 11 -14.972 5.690 -1.340 87 2HD ARG 11 2HD ARG 11 -16.258 6.119 -0.214 88 HE ARG 11 HE ARG 11 -16.181 8.285 -1.770 89 1HH1 ARG 11 1HH1 ARG 11 -16.218 4.883 -2.609 90 2HH1 ARG 11 2HH1 ARG 11 -17.030 5.140 -4.115 91 1HH2 ARG 11 1HH2 ARG 11 -17.250 8.613 -3.757 92 2HH2 ARG 11 2HH2 ARG 11 -17.615 7.255 -4.768 93 H PHE 12 H PHE 12 -9.980 8.552 0.285 94 HA PHE 12 HA PHE 12 -10.639 8.826 3.135 95 1HB PHE 12 1HB PHE 12 -8.063 9.576 1.744 96 2HB PHE 12 2HB PHE 12 -8.342 9.525 3.472 97 HD1 PHE 12 HD1 PHE 12 -7.142 7.865 4.466 98 HD2 PHE 12 HD2 PHE 12 -8.915 7.079 0.675 99 HE1 PHE 12 HE1 PHE 12 -6.272 5.567 4.535 100 HE2 PHE 12 HE2 PHE 12 -8.055 4.780 0.746 101 HZ PHE 12 HZ PHE 12 -6.721 4.014 2.675 102 H MET 13 H MET 13 -9.471 11.148 3.848 103 HA MET 13 HA MET 13 -11.121 13.126 2.456 104 1HB MET 13 1HB MET 13 -9.800 13.135 5.167 105 2HB MET 13 2HB MET 13 -10.596 14.544 4.484 106 1HG MET 13 1HG MET 13 -12.330 13.732 5.673 107 2HG MET 13 2HG MET 13 -12.579 12.803 4.197 108 1HE MET 13 1HE MET 13 -11.608 13.040 7.725 109 2HE MET 13 2HE MET 13 -10.108 12.134 7.534 110 3HE MET 13 3HE MET 13 -11.492 11.390 8.334 111 H ARG 14 H ARG 14 -7.750 12.534 3.380 112 HA ARG 14 HA ARG 14 -6.960 14.728 1.574 113 1HB ARG 14 1HB ARG 14 -5.879 14.101 4.316 114 2HB ARG 14 2HB ARG 14 -4.980 15.059 3.151 115 1HG ARG 14 1HG ARG 14 -6.078 16.873 3.769 116 2HG ARG 14 2HG ARG 14 -7.610 16.119 3.322 117 1HD ARG 14 1HD ARG 14 -6.731 15.010 5.793 118 2HD ARG 14 2HD ARG 14 -6.651 16.765 5.909 119 HE ARG 14 HE ARG 14 -9.010 15.145 5.773 120 1HH1 ARG 14 1HH1 ARG 14 -7.711 18.326 5.096 121 2HH1 ARG 14 2HH1 ARG 14 -9.253 19.108 5.183 122 1HH2 ARG 14 1HH2 ARG 14 -11.037 16.182 5.889 123 2HH2 ARG 14 2HH2 ARG 14 -11.140 17.893 5.635 124 H SER 15 H SER 15 -4.913 14.503 0.555 125 HA SER 15 HA SER 15 -4.351 11.975 -0.466 126 1HB SER 15 1HB SER 15 -2.335 14.220 -0.301 127 2HB SER 15 2HB SER 15 -2.443 12.954 -1.523 128 HG SER 15 HG SER 15 -3.358 14.741 -2.419 129 H ASP 16 H ASP 16 -2.924 13.677 2.284 130 HA ASP 16 HA ASP 16 -0.804 11.848 2.731 131 1HB ASP 16 1HB ASP 16 -0.936 12.841 5.135 132 2HB ASP 16 2HB ASP 16 -0.449 13.875 3.799 133 H HIS 17 H HIS 17 -4.164 11.934 3.788 134 HA HIS 17 HA HIS 17 -4.087 10.029 5.823 135 1HB HIS 17 1HB HIS 17 -6.247 10.709 3.823 136 2HB HIS 17 2HB HIS 17 -6.492 9.550 5.122 137 HD1 HIS 17 HD1 HIS 17 -8.405 11.524 5.600 138 HD2 HIS 17 HD2 HIS 17 -4.445 12.357 6.539 139 HE1 HIS 17 HE1 HIS 17 -8.486 13.450 7.215 140 HE2 HIS 17 HE2 HIS 17 -6.075 13.987 7.706 141 H LEU 18 H LEU 18 -3.872 9.660 2.364 142 HA LEU 18 HA LEU 18 -4.172 6.758 2.501 143 1HB LEU 18 1HB LEU 18 -3.581 8.537 0.149 144 2HB LEU 18 2HB LEU 18 -3.923 6.823 0.074 145 HG LEU 18 HG LEU 18 -6.188 7.412 1.106 146 1HD1 LEU 18 1HD1 LEU 18 -6.814 9.801 0.272 147 2HD1 LEU 18 2HD1 LEU 18 -5.089 10.106 0.463 148 3HD1 LEU 18 3HD1 LEU 18 -6.050 9.584 1.845 149 1HD2 LEU 18 1HD2 LEU 18 -6.568 6.780 -0.998 150 2HD2 LEU 18 2HD2 LEU 18 -5.172 7.667 -1.609 151 3HD2 LEU 18 3HD2 LEU 18 -6.700 8.504 -1.341 152 H SER 19 H SER 19 -1.806 9.165 1.384 153 HA SER 19 HA SER 19 0.277 7.684 0.587 154 1HB SER 19 1HB SER 19 0.425 10.098 0.644 155 2HB SER 19 2HB SER 19 0.418 10.104 2.408 156 HG SER 19 HG SER 19 2.525 10.267 1.854 157 H LYS 20 H LYS 20 -0.580 8.162 3.999 158 HA LYS 20 HA LYS 20 1.642 6.561 4.924 159 1HB LYS 20 1HB LYS 20 0.479 8.521 6.160 160 2HB LYS 20 2HB LYS 20 -0.741 7.330 6.591 161 1HG LYS 20 1HG LYS 20 1.460 5.990 7.326 162 2HG LYS 20 2HG LYS 20 2.028 7.646 7.554 163 1HD LYS 20 1HD LYS 20 -0.064 8.064 8.891 164 2HD LYS 20 2HD LYS 20 -0.370 6.327 8.816 165 1HE LYS 20 1HE LYS 20 0.739 6.483 10.819 166 2HE LYS 20 2HE LYS 20 2.082 6.163 9.722 167 1HZ LYS 20 1HZ LYS 20 2.577 7.968 11.258 168 2HZ LYS 20 2HZ LYS 20 1.252 8.849 10.685 169 3HZ LYS 20 3HZ LYS 20 2.559 8.524 9.660 170 H HIS 21 H HIS 21 -1.773 6.113 4.238 171 HA HIS 21 HA HIS 21 -1.910 3.505 5.455 172 1HB HIS 21 1HB HIS 21 -3.993 4.437 5.550 173 2HB HIS 21 2HB HIS 21 -3.784 5.328 4.051 174 HD1 HIS 21 HD1 HIS 21 -5.848 2.781 5.335 175 HD2 HIS 21 HD2 HIS 21 -3.737 3.235 1.797 176 HE1 HIS 21 HE1 HIS 21 -6.968 1.268 3.642 177 H ILE 22 H ILE 22 -1.378 4.755 2.183 178 HA ILE 22 HA ILE 22 -1.836 2.326 0.832 179 HB ILE 22 HB ILE 22 -0.204 3.356 -0.915 180 1HG1 ILE 22 1HG1 ILE 22 -0.881 6.028 -0.159 181 2HG1 ILE 22 2HG1 ILE 22 -0.012 5.253 1.161 182 1HG2 ILE 22 1HG2 ILE 22 -2.168 5.054 -1.458 183 2HG2 ILE 22 2HG2 ILE 22 -2.981 4.121 -0.202 184 3HG2 ILE 22 3HG2 ILE 22 -2.363 3.311 -1.642 185 1HD1 ILE 22 1HD1 ILE 22 1.845 4.763 -0.264 186 2HD1 ILE 22 2HD1 ILE 22 1.442 6.473 -0.426 187 3HD1 ILE 22 3HD1 ILE 22 0.959 5.330 -1.679 188 H THR 23 H THR 23 1.185 3.716 2.040 189 HA THR 23 HA THR 23 2.924 1.812 1.062 190 HB THR 23 HB THR 23 3.095 3.220 3.738 191 HG1 THR 23 HG1 THR 23 3.184 4.865 2.422 192 1HG2 THR 23 1HG2 THR 23 5.208 1.872 2.079 193 2HG2 THR 23 2HG2 THR 23 4.768 1.549 3.756 194 3HG2 THR 23 3HG2 THR 23 5.567 3.062 3.331 195 H LEU 24 H LEU 24 0.637 1.450 3.656 196 HA LEU 24 HA LEU 24 1.796 -1.156 4.381 197 1HB LEU 24 1HB LEU 24 0.214 -1.083 6.294 198 2HB LEU 24 2HB LEU 24 1.369 0.240 6.291 199 HG LEU 24 HG LEU 24 -0.688 1.316 4.905 200 1HD1 LEU 24 1HD1 LEU 24 -2.287 0.313 7.113 201 2HD1 LEU 24 2HD1 LEU 24 -1.854 -0.929 5.939 202 3HD1 LEU 24 3HD1 LEU 24 -2.700 0.529 5.409 203 1HD2 LEU 24 1HD2 LEU 24 -0.417 1.423 7.901 204 2HD2 LEU 24 2HD2 LEU 24 -1.105 2.659 6.847 205 3HD2 LEU 24 3HD2 LEU 24 0.620 2.298 6.775 206 H HIS 25 H HIS 25 -1.225 0.393 3.335 207 HA HIS 25 HA HIS 25 -2.730 -1.990 3.222 208 1HB HIS 25 1HB HIS 25 -4.398 -0.538 2.929 209 2HB HIS 25 2HB HIS 25 -3.250 0.772 2.790 210 HD1 HIS 25 HD1 HIS 25 -4.903 -1.798 0.508 211 HD2 HIS 25 HD2 HIS 25 -3.385 2.073 0.450 212 HE1 HIS 25 HE1 HIS 25 -5.465 -0.844 -1.762 213 H GLU 26 H GLU 26 -0.479 -0.476 1.011 214 HA GLU 26 HA GLU 26 -1.258 -1.960 -1.292 215 1HB GLU 26 1HB GLU 26 0.759 -1.206 -2.301 216 2HB GLU 26 2HB GLU 26 0.192 0.116 -1.294 217 1HG GLU 26 1HG GLU 26 2.206 0.192 -0.385 218 2HG GLU 26 2HG GLU 26 1.877 -1.373 0.352 219 H LEU 27 H LEU 27 0.472 -2.706 1.612 220 HA LEU 27 HA LEU 27 1.748 -5.072 0.477 221 1HB LEU 27 1HB LEU 27 1.758 -3.724 3.140 222 2HB LEU 27 2HB LEU 27 2.170 -5.427 3.073 223 1HD1 LEU 27 1HD1 LEU 27 3.868 -6.114 1.342 224 2HD1 LEU 27 2HD1 LEU 27 5.216 -5.016 1.047 225 3HD1 LEU 27 3HD1 LEU 27 3.725 -4.851 0.119 226 1HD2 LEU 27 1HD2 LEU 27 4.024 -2.684 0.637 227 2HD2 LEU 27 2HD2 LEU 27 4.355 -2.156 2.286 228 3HD2 LEU 27 3HD2 LEU 27 2.691 -2.255 1.710 229 H LEU 28 H LEU 28 -0.191 -4.810 3.456 230 HA LEU 28 HA LEU 28 -1.568 -7.290 2.683 231 1HB LEU 28 1HB LEU 28 -0.787 -6.093 5.299 232 2HB LEU 28 2HB LEU 28 -2.217 -7.106 5.244 233 HG LEU 28 HG LEU 28 -0.505 -8.741 3.983 234 1HD1 LEU 28 1HD1 LEU 28 1.351 -7.130 4.174 235 2HD1 LEU 28 2HD1 LEU 28 1.683 -8.654 4.995 236 3HD1 LEU 28 3HD1 LEU 28 1.229 -7.229 5.931 237 1HD2 LEU 28 1HD2 LEU 28 -1.866 -9.269 5.953 238 2HD2 LEU 28 2HD2 LEU 28 -0.696 -8.439 6.978 239 3HD2 LEU 28 3HD2 LEU 28 -0.224 -9.895 6.103 240 H GLY 29 H GLY 29 -3.807 -7.451 2.770 241 1HA GLY 29 1HA GLY 29 -5.229 -4.867 2.973 242 2HA GLY 29 2HA GLY 29 -5.691 -6.159 1.876 243 H GLU 30 H GLU 30 -5.200 -5.578 5.364 244 HA GLU 30 HA GLU 30 -7.585 -7.236 5.860 245 1HB GLU 30 1HB GLU 30 -5.458 -8.267 6.648 246 2HB GLU 30 2HB GLU 30 -5.217 -6.885 7.707 247 1HG GLU 30 1HG GLU 30 -6.167 -8.963 8.768 248 2HG GLU 30 2HG GLU 30 -7.047 -7.465 9.060 249 H GLU 31 H GLU 31 -8.678 -5.126 5.515 250 HA GLU 31 HA GLU 31 -8.518 -3.361 7.862 251 1HB GLU 31 1HB GLU 31 -9.587 -1.660 6.513 252 2HB GLU 31 2HB GLU 31 -8.205 -2.304 5.642 253 1HG GLU 31 1HG GLU 31 -9.470 -3.167 3.992 254 2HG GLU 31 2HG GLU 31 -10.794 -3.592 5.076 255 H ARG 32 H ARG 32 -10.929 -2.189 7.963 256 HA ARG 32 HA ARG 32 -12.556 -4.109 9.230 257 1HB ARG 32 1HB ARG 32 -12.573 -1.709 9.807 258 2HB ARG 32 2HB ARG 32 -13.317 -1.348 8.255 259 1HG ARG 32 1HG ARG 32 -15.326 -1.685 9.114 260 2HG ARG 32 2HG ARG 32 -14.882 -3.332 9.566 261 1HD ARG 32 1HD ARG 32 -15.497 -2.347 11.588 262 2HD ARG 32 2HD ARG 32 -13.736 -2.259 11.594 263 HE ARG 32 HE ARG 32 -14.579 0.119 10.507 264 1HH1 ARG 32 1HH1 ARG 32 -15.092 -1.565 13.533 265 2HH1 ARG 32 2HH1 ARG 32 -15.302 -0.111 14.448 266 1HH2 ARG 32 1HH2 ARG 32 -14.853 2.031 11.717 267 2HH2 ARG 32 2HH2 ARG 32 -15.167 1.931 13.418 268 H ARG 33 H ARG 33 -14.084 -5.437 8.490 269 HA ARG 33 HA ARG 33 -14.565 -5.673 5.687 270 1HB ARG 33 1HB ARG 33 -16.154 -7.481 6.360 271 2HB ARG 33 2HB ARG 33 -14.531 -7.678 7.002 272 1HG ARG 33 1HG ARG 33 -15.239 -7.597 9.113 273 2HG ARG 33 2HG ARG 33 -16.290 -6.216 8.804 274 1HD ARG 33 1HD ARG 33 -17.936 -7.763 7.778 275 2HD ARG 33 2HD ARG 33 -16.901 -9.115 8.234 276 HE ARG 33 HE ARG 33 -18.639 -7.595 9.952 277 1HH1 ARG 33 1HH1 ARG 33 -15.811 -9.663 9.851 278 2HH1 ARG 33 2HH1 ARG 33 -15.973 -10.166 11.500 279 1HH2 ARG 33 1HH2 ARG 33 -18.842 -8.263 12.120 280 2HH2 ARG 33 2HH2 ARG 33 -17.692 -9.373 12.788 Start of MODEL 11 1 H TYR 1 H TYR 1 -14.982 14.420 0.929 2 HA TYR 1 HA TYR 1 -12.422 13.002 1.179 3 1HB TYR 1 1HB TYR 1 -15.319 12.124 1.060 4 2HB TYR 1 2HB TYR 1 -13.942 11.032 1.139 5 HD1 TYR 1 HD1 TYR 1 -15.970 13.461 3.008 6 HD2 TYR 1 HD2 TYR 1 -12.748 10.690 3.213 7 HE1 TYR 1 HE1 TYR 1 -16.048 13.559 5.462 8 HE2 TYR 1 HE2 TYR 1 -12.817 10.781 5.668 9 HH TYR 1 HH TYR 1 -15.117 11.589 7.415 10 H LYS 2 H LYS 2 -11.402 13.278 -0.757 11 HA LYS 2 HA LYS 2 -12.695 12.135 -3.094 12 1HB LYS 2 1HB LYS 2 -13.032 14.744 -2.913 13 2HB LYS 2 2HB LYS 2 -11.381 14.787 -3.514 14 1HG LYS 2 1HG LYS 2 -11.978 13.732 -5.531 15 2HG LYS 2 2HG LYS 2 -13.553 13.245 -4.900 16 1HD LYS 2 1HD LYS 2 -14.214 15.613 -4.778 17 2HD LYS 2 2HD LYS 2 -12.652 16.072 -5.458 18 1HE LYS 2 1HE LYS 2 -13.974 16.070 -7.339 19 2HE LYS 2 2HE LYS 2 -13.330 14.430 -7.374 20 1HZ LYS 2 1HZ LYS 2 -15.712 14.467 -7.791 21 2HZ LYS 2 2HZ LYS 2 -15.988 15.215 -6.299 22 3HZ LYS 2 3HZ LYS 2 -15.371 13.641 -6.353 23 H PHE 3 H PHE 3 -10.786 10.835 -1.847 24 HA PHE 3 HA PHE 3 -8.604 10.850 -3.738 25 1HB PHE 3 1HB PHE 3 -8.136 12.451 -1.659 26 2HB PHE 3 2HB PHE 3 -7.703 10.927 -0.894 27 HD1 PHE 3 HD1 PHE 3 -6.816 13.361 -3.472 28 HD2 PHE 3 HD2 PHE 3 -5.763 9.683 -1.623 29 HE1 PHE 3 HE1 PHE 3 -4.588 13.480 -4.506 30 HE2 PHE 3 HE2 PHE 3 -3.533 9.786 -2.648 31 HZ PHE 3 HZ PHE 3 -2.942 11.692 -4.099 32 H ALA 4 H ALA 4 -8.412 8.780 -4.280 33 HA ALA 4 HA ALA 4 -8.761 6.742 -2.212 34 1HB ALA 4 1HB ALA 4 -9.464 6.527 -5.130 35 2HB ALA 4 2HB ALA 4 -10.604 6.694 -3.795 36 3HB ALA 4 3HB ALA 4 -9.622 5.237 -3.938 37 H CYS 5 H CYS 5 -7.347 5.016 -2.146 38 HA CYS 5 HA CYS 5 -4.714 5.469 -3.036 39 1HB CYS 5 1HB CYS 5 -5.859 2.811 -2.172 40 2HB CYS 5 2HB CYS 5 -4.183 3.335 -2.078 41 HG CYS 5 HG CYS 5 -6.025 3.585 0.135 42 HA PRO 6 HA PRO 6 -4.595 3.710 -7.081 43 1HB PRO 6 1HB PRO 6 -2.150 2.527 -7.126 44 2HB PRO 6 2HB PRO 6 -2.374 4.279 -7.186 45 1HG PRO 6 1HG PRO 6 -1.671 2.536 -4.856 46 2HG PRO 6 2HG PRO 6 -1.003 4.114 -5.316 47 1HD PRO 6 1HD PRO 6 -2.862 3.827 -3.370 48 2HD PRO 6 2HD PRO 6 -2.768 5.272 -4.396 49 H GLU 7 H GLU 7 -4.297 1.656 -4.300 50 HA GLU 7 HA GLU 7 -4.665 -0.749 -5.931 51 1HB GLU 7 1HB GLU 7 -2.874 -0.675 -4.164 52 2HB GLU 7 2HB GLU 7 -4.150 -0.606 -2.963 53 1HG GLU 7 1HG GLU 7 -5.018 -2.764 -4.006 54 2HG GLU 7 2HG GLU 7 -3.460 -2.848 -4.825 55 H CYS 8 H CYS 8 -6.111 0.853 -3.054 56 HA CYS 8 HA CYS 8 -8.535 -0.741 -3.533 57 1HB CYS 8 1HB CYS 8 -9.216 -0.279 -1.276 58 2HB CYS 8 2HB CYS 8 -7.598 -0.917 -1.269 59 HG CYS 8 HG CYS 8 -7.324 1.017 0.285 60 HA PRO 9 HA PRO 9 -10.964 2.734 -4.562 61 1HB PRO 9 1HB PRO 9 -13.391 1.815 -3.937 62 2HB PRO 9 2HB PRO 9 -12.411 1.031 -5.182 63 1HG PRO 9 1HG PRO 9 -12.906 0.198 -2.356 64 2HG PRO 9 2HG PRO 9 -12.773 -0.801 -3.814 65 1HD PRO 9 1HD PRO 9 -10.726 -0.356 -1.957 66 2HD PRO 9 2HD PRO 9 -10.507 -0.972 -3.599 67 H LYS 10 H LYS 10 -10.445 1.988 -1.312 68 HA LYS 10 HA LYS 10 -12.350 3.344 0.129 69 1HB LYS 10 1HB LYS 10 -9.453 2.776 0.575 70 2HB LYS 10 2HB LYS 10 -10.279 3.861 1.682 71 1HG LYS 10 1HG LYS 10 -11.314 1.115 1.043 72 2HG LYS 10 2HG LYS 10 -10.165 1.424 2.346 73 1HD LYS 10 1HD LYS 10 -11.896 1.895 3.664 74 2HD LYS 10 2HD LYS 10 -12.190 3.325 2.673 75 1HE LYS 10 1HE LYS 10 -14.227 2.318 2.490 76 2HE LYS 10 2HE LYS 10 -13.408 1.561 1.125 77 1HZ LYS 10 1HZ LYS 10 -12.918 -0.348 2.527 78 2HZ LYS 10 2HZ LYS 10 -14.584 -0.067 2.463 79 3HZ LYS 10 3HZ LYS 10 -13.705 0.381 3.836 80 H ARG 11 H ARG 11 -12.923 5.383 0.404 81 HA ARG 11 HA ARG 11 -11.300 7.475 -0.859 82 1HB ARG 11 1HB ARG 11 -13.367 8.873 -0.660 83 2HB ARG 11 2HB ARG 11 -13.550 7.452 -1.677 84 1HG ARG 11 1HG ARG 11 -14.726 6.293 0.092 85 2HG ARG 11 2HG ARG 11 -14.470 7.656 1.184 86 1HD ARG 11 1HD ARG 11 -16.652 7.952 0.413 87 2HD ARG 11 2HD ARG 11 -15.694 9.053 -0.577 88 HE ARG 11 HE ARG 11 -16.069 6.464 -1.768 89 1HH1 ARG 11 1HH1 ARG 11 -17.464 9.650 -1.364 90 2HH1 ARG 11 2HH1 ARG 11 -18.416 9.551 -2.807 91 1HH2 ARG 11 1HH2 ARG 11 -17.323 6.338 -3.667 92 2HH2 ARG 11 2HH2 ARG 11 -18.336 7.670 -4.114 93 H PHE 12 H PHE 12 -10.013 8.611 0.408 94 HA PHE 12 HA PHE 12 -10.592 8.798 3.273 95 1HB PHE 12 1HB PHE 12 -8.081 9.573 1.779 96 2HB PHE 12 2HB PHE 12 -8.275 9.538 3.521 97 HD1 PHE 12 HD1 PHE 12 -7.097 7.850 4.499 98 HD2 PHE 12 HD2 PHE 12 -8.961 7.103 0.743 99 HE1 PHE 12 HE1 PHE 12 -6.253 5.541 4.540 100 HE2 PHE 12 HE2 PHE 12 -8.126 4.792 0.785 101 HZ PHE 12 HZ PHE 12 -6.761 4.004 2.682 102 H MET 13 H MET 13 -9.507 11.042 4.127 103 HA MET 13 HA MET 13 -11.213 13.098 2.986 104 1HB MET 13 1HB MET 13 -10.812 12.521 5.520 105 2HB MET 13 2HB MET 13 -9.417 13.573 5.330 106 1HG MET 13 1HG MET 13 -11.044 15.296 4.408 107 2HG MET 13 2HG MET 13 -12.322 14.254 5.030 108 1HE MET 13 1HE MET 13 -12.316 14.390 8.619 109 2HE MET 13 2HE MET 13 -10.865 13.451 8.273 110 3HE MET 13 3HE MET 13 -12.287 13.285 7.246 111 H ARG 14 H ARG 14 -7.755 12.486 3.478 112 HA ARG 14 HA ARG 14 -7.172 14.636 1.560 113 1HB ARG 14 1HB ARG 14 -5.833 14.225 4.236 114 2HB ARG 14 2HB ARG 14 -5.145 15.211 2.955 115 1HG ARG 14 1HG ARG 14 -6.207 16.872 4.026 116 2HG ARG 14 2HG ARG 14 -7.602 16.298 3.109 117 1HD ARG 14 1HD ARG 14 -8.502 15.181 4.936 118 2HD ARG 14 2HD ARG 14 -6.960 15.124 5.786 119 HE ARG 14 HE ARG 14 -8.877 17.282 5.783 120 1HH1 ARG 14 1HH1 ARG 14 -5.553 16.373 6.416 121 2HH1 ARG 14 2HH1 ARG 14 -5.267 17.700 7.488 122 1HH2 ARG 14 1HH2 ARG 14 -8.492 19.025 7.199 123 2HH2 ARG 14 2HH2 ARG 14 -6.935 19.206 7.933 124 H SER 15 H SER 15 -5.093 14.447 0.509 125 HA SER 15 HA SER 15 -4.535 11.906 -0.475 126 1HB SER 15 1HB SER 15 -3.862 13.867 -1.711 127 2HB SER 15 2HB SER 15 -2.801 14.388 -0.404 128 HG SER 15 HG SER 15 -1.814 13.254 -2.268 129 H ASP 16 H ASP 16 -2.958 13.694 2.152 130 HA ASP 16 HA ASP 16 -0.863 11.875 2.613 131 1HB ASP 16 1HB ASP 16 -0.963 12.898 5.006 132 2HB ASP 16 2HB ASP 16 -0.509 13.917 3.646 133 H HIS 17 H HIS 17 -4.203 11.922 3.739 134 HA HIS 17 HA HIS 17 -4.047 10.041 5.795 135 1HB HIS 17 1HB HIS 17 -6.262 10.686 3.846 136 2HB HIS 17 2HB HIS 17 -6.461 9.495 5.123 137 HD1 HIS 17 HD1 HIS 17 -8.392 11.192 5.923 138 HD2 HIS 17 HD2 HIS 17 -4.483 12.537 6.322 139 HE1 HIS 17 HE1 HIS 17 -8.508 13.134 7.515 140 HE2 HIS 17 HE2 HIS 17 -6.145 13.995 7.661 141 H LEU 18 H LEU 18 -3.918 9.645 2.332 142 HA LEU 18 HA LEU 18 -4.169 6.743 2.488 143 1HB LEU 18 1HB LEU 18 -3.635 8.519 0.119 144 2HB LEU 18 2HB LEU 18 -3.958 6.801 0.057 145 HG LEU 18 HG LEU 18 -6.211 7.397 1.148 146 1HD1 LEU 18 1HD1 LEU 18 -6.875 9.745 0.214 147 2HD1 LEU 18 2HD1 LEU 18 -5.149 10.070 0.364 148 3HD1 LEU 18 3HD1 LEU 18 -6.083 9.604 1.783 149 1HD2 LEU 18 1HD2 LEU 18 -6.885 8.296 -1.282 150 2HD2 LEU 18 2HD2 LEU 18 -6.503 6.609 -0.943 151 3HD2 LEU 18 3HD2 LEU 18 -5.272 7.673 -1.625 152 H SER 19 H SER 19 -1.844 9.176 1.348 153 HA SER 19 HA SER 19 0.235 7.706 0.507 154 1HB SER 19 1HB SER 19 0.382 10.114 0.542 155 2HB SER 19 2HB SER 19 0.387 10.139 2.306 156 HG SER 19 HG SER 19 2.449 9.692 2.298 157 H LYS 20 H LYS 20 -0.586 8.148 3.928 158 HA LYS 20 HA LYS 20 1.684 6.569 4.800 159 1HB LYS 20 1HB LYS 20 0.372 8.537 6.031 160 2HB LYS 20 2HB LYS 20 -0.590 7.192 6.628 161 1HG LYS 20 1HG LYS 20 1.371 6.159 7.584 162 2HG LYS 20 2HG LYS 20 2.401 7.416 6.898 163 1HD LYS 20 1HD LYS 20 2.158 8.274 8.992 164 2HD LYS 20 2HD LYS 20 0.723 8.980 8.247 165 1HE LYS 20 1HE LYS 20 -0.709 7.563 9.341 166 2HE LYS 20 2HE LYS 20 0.494 6.284 9.487 167 1HZ LYS 20 1HZ LYS 20 1.607 7.557 11.199 168 2HZ LYS 20 2HZ LYS 20 -0.011 7.307 11.624 169 3HZ LYS 20 3HZ LYS 20 0.486 8.815 11.041 170 H HIS 21 H HIS 21 -1.739 6.129 4.188 171 HA HIS 21 HA HIS 21 -1.878 3.532 5.421 172 1HB HIS 21 1HB HIS 21 -3.956 4.477 5.514 173 2HB HIS 21 2HB HIS 21 -3.747 5.355 4.008 174 HD1 HIS 21 HD1 HIS 21 -5.820 2.833 5.324 175 HD2 HIS 21 HD2 HIS 21 -3.736 3.256 1.765 176 HE1 HIS 21 HE1 HIS 21 -6.964 1.320 3.649 177 H ILE 22 H ILE 22 -1.293 4.751 2.160 178 HA ILE 22 HA ILE 22 -1.773 2.320 0.815 179 HB ILE 22 HB ILE 22 -0.087 3.325 -0.913 180 1HG1 ILE 22 1HG1 ILE 22 -0.831 6.000 -0.205 181 2HG1 ILE 22 2HG1 ILE 22 0.035 5.254 1.133 182 1HG2 ILE 22 1HG2 ILE 22 -2.015 4.912 -1.638 183 2HG2 ILE 22 2HG2 ILE 22 -2.874 4.196 -0.275 184 3HG2 ILE 22 3HG2 ILE 22 -2.293 3.171 -1.586 185 1HD1 ILE 22 1HD1 ILE 22 1.047 5.316 -1.692 186 2HD1 ILE 22 2HD1 ILE 22 1.923 4.796 -0.252 187 3HD1 ILE 22 3HD1 ILE 22 1.482 6.491 -0.451 188 H THR 23 H THR 23 1.248 3.676 2.061 189 HA THR 23 HA THR 23 2.969 1.738 1.118 190 HB THR 23 HB THR 23 3.350 3.923 2.572 191 HG1 THR 23 HG1 THR 23 5.161 3.186 1.760 192 1HG2 THR 23 1HG2 THR 23 3.869 1.828 4.655 193 2HG2 THR 23 2HG2 THR 23 2.423 2.840 4.646 194 3HG2 THR 23 3HG2 THR 23 4.017 3.581 4.797 195 H LEU 24 H LEU 24 0.657 1.452 3.692 196 HA LEU 24 HA LEU 24 1.745 -1.166 4.460 197 1HB LEU 24 1HB LEU 24 0.149 -1.038 6.350 198 2HB LEU 24 2HB LEU 24 1.312 0.278 6.335 199 HG LEU 24 HG LEU 24 -0.713 1.359 4.916 200 1HD1 LEU 24 1HD1 LEU 24 -1.938 -0.862 5.816 201 2HD1 LEU 24 2HD1 LEU 24 -2.765 0.657 5.461 202 3HD1 LEU 24 3HD1 LEU 24 -2.306 0.266 7.122 203 1HD2 LEU 24 1HD2 LEU 24 -0.472 1.458 7.917 204 2HD2 LEU 24 2HD2 LEU 24 -1.186 2.686 6.871 205 3HD2 LEU 24 3HD2 LEU 24 0.545 2.359 6.792 206 H HIS 25 H HIS 25 -1.248 0.401 3.352 207 HA HIS 25 HA HIS 25 -2.751 -1.994 3.235 208 1HB HIS 25 1HB HIS 25 -4.425 -0.535 2.992 209 2HB HIS 25 2HB HIS 25 -3.281 0.778 2.832 210 HD1 HIS 25 HD1 HIS 25 -5.102 -1.736 0.643 211 HD2 HIS 25 HD2 HIS 25 -3.302 2.006 0.431 212 HE1 HIS 25 HE1 HIS 25 -5.643 -0.812 -1.644 213 H GLU 26 H GLU 26 -0.558 -0.402 1.020 214 HA GLU 26 HA GLU 26 -1.340 -1.908 -1.284 215 1HB GLU 26 1HB GLU 26 -0.083 0.264 -1.354 216 2HB GLU 26 2HB GLU 26 1.323 -0.586 -0.727 217 1HG GLU 26 1HG GLU 26 1.693 -0.488 -3.015 218 2HG GLU 26 2HG GLU 26 1.078 -2.118 -2.749 219 H LEU 27 H LEU 27 0.590 -2.490 1.524 220 HA LEU 27 HA LEU 27 1.824 -4.871 0.311 221 1HB LEU 27 1HB LEU 27 2.350 -3.367 2.867 222 2HB LEU 27 2HB LEU 27 3.064 -4.933 2.538 223 1HD1 LEU 27 1HD1 LEU 27 3.112 -2.401 -0.434 224 2HD1 LEU 27 2HD1 LEU 27 4.131 -1.373 0.572 225 3HD1 LEU 27 3HD1 LEU 27 2.474 -1.724 1.065 226 1HD2 LEU 27 1HD2 LEU 27 5.732 -2.455 1.786 227 2HD2 LEU 27 2HD2 LEU 27 5.351 -3.873 2.763 228 3HD2 LEU 27 3HD2 LEU 27 4.546 -2.338 3.088 229 H LEU 28 H LEU 28 0.584 -4.205 3.586 230 HA LEU 28 HA LEU 28 -0.693 -6.853 3.584 231 1HB LEU 28 1HB LEU 28 -0.605 -6.732 6.011 232 2HB LEU 28 2HB LEU 28 0.988 -6.491 5.322 233 HG LEU 28 HG LEU 28 -0.377 -3.962 5.751 234 1HD1 LEU 28 1HD1 LEU 28 -1.490 -5.051 7.570 235 2HD1 LEU 28 2HD1 LEU 28 -0.208 -4.034 8.227 236 3HD1 LEU 28 3HD1 LEU 28 0.019 -5.779 8.119 237 1HD2 LEU 28 1HD2 LEU 28 1.709 -3.378 6.797 238 2HD2 LEU 28 2HD2 LEU 28 2.043 -4.297 5.330 239 3HD2 LEU 28 3HD2 LEU 28 2.175 -5.075 6.907 240 H GLY 29 H GLY 29 -2.516 -6.603 5.599 241 1HA GLY 29 1HA GLY 29 -4.260 -4.349 4.868 242 2HA GLY 29 2HA GLY 29 -4.877 -5.988 4.720 243 H GLU 30 H GLU 30 -3.720 -3.549 6.990 244 HA GLU 30 HA GLU 30 -5.362 -4.805 9.072 245 1HB GLU 30 1HB GLU 30 -2.460 -4.028 9.312 246 2HB GLU 30 2HB GLU 30 -3.502 -4.173 10.721 247 1HG GLU 30 1HG GLU 30 -4.006 -6.525 9.946 248 2HG GLU 30 2HG GLU 30 -2.687 -6.324 8.793 249 H GLU 31 H GLU 31 -6.330 -2.738 7.689 250 HA GLU 31 HA GLU 31 -5.806 -0.332 9.294 251 1HB GLU 31 1HB GLU 31 -6.986 -0.721 6.551 252 2HB GLU 31 2HB GLU 31 -7.164 0.792 7.430 253 1HG GLU 31 1HG GLU 31 -4.504 -0.474 6.833 254 2HG GLU 31 2HG GLU 31 -5.280 0.711 5.784 255 H ARG 32 H ARG 32 -7.389 0.658 10.457 256 HA ARG 32 HA ARG 32 -9.879 -0.852 10.792 257 1HB ARG 32 1HB ARG 32 -10.132 0.375 12.903 258 2HB ARG 32 2HB ARG 32 -8.586 -0.458 12.825 259 1HG ARG 32 1HG ARG 32 -7.434 1.595 12.367 260 2HG ARG 32 2HG ARG 32 -8.960 2.469 12.221 261 1HD ARG 32 1HD ARG 32 -8.028 1.081 14.730 262 2HD ARG 32 2HD ARG 32 -7.789 2.797 14.401 263 HE ARG 32 HE ARG 32 -10.224 1.506 15.220 264 1HH1 ARG 32 1HH1 ARG 32 -8.882 4.306 13.600 265 2HH1 ARG 32 2HH1 ARG 32 -10.268 5.297 13.903 266 1HH2 ARG 32 1HH2 ARG 32 -12.044 2.818 15.619 267 2HH2 ARG 32 2HH2 ARG 32 -12.062 4.454 15.051 268 H ARG 33 H ARG 33 -11.871 0.005 10.432 269 HA ARG 33 HA ARG 33 -12.202 2.836 9.909 270 1HB ARG 33 1HB ARG 33 -11.444 1.900 7.734 271 2HB ARG 33 2HB ARG 33 -12.829 0.817 7.745 272 1HG ARG 33 1HG ARG 33 -14.246 2.417 7.073 273 2HG ARG 33 2HG ARG 33 -13.501 3.648 8.095 274 1HD ARG 33 1HD ARG 33 -11.927 4.209 6.498 275 2HD ARG 33 2HD ARG 33 -12.048 2.652 5.682 276 HE ARG 33 HE ARG 33 -14.486 3.724 5.265 277 1HH1 ARG 33 1HH1 ARG 33 -11.255 4.991 4.780 278 2HH1 ARG 33 2HH1 ARG 33 -11.717 5.990 3.444 279 1HH2 ARG 33 1HH2 ARG 33 -15.083 5.038 3.500 280 2HH2 ARG 33 2HH2 ARG 33 -13.887 6.017 2.717 Start of MODEL 12 1 H TYR 1 H TYR 1 -14.020 14.415 1.213 2 HA TYR 1 HA TYR 1 -12.874 11.713 1.453 3 1HB TYR 1 1HB TYR 1 -15.640 12.868 1.663 4 2HB TYR 1 2HB TYR 1 -15.421 11.218 1.092 5 HD1 TYR 1 HD1 TYR 1 -14.769 9.460 2.599 6 HD2 TYR 1 HD2 TYR 1 -15.032 13.479 3.966 7 HE1 TYR 1 HE1 TYR 1 -14.637 8.671 4.923 8 HE2 TYR 1 HE2 TYR 1 -14.899 12.703 6.293 9 HH TYR 1 HH TYR 1 -13.764 10.117 7.310 10 H LYS 2 H LYS 2 -11.690 12.612 -0.539 11 HA LYS 2 HA LYS 2 -13.131 11.693 -2.874 12 1HB LYS 2 1HB LYS 2 -12.876 14.495 -2.315 13 2HB LYS 2 2HB LYS 2 -11.936 14.111 -3.749 14 1HG LYS 2 1HG LYS 2 -14.810 13.302 -3.395 15 2HG LYS 2 2HG LYS 2 -14.307 14.809 -4.160 16 1HD LYS 2 1HD LYS 2 -12.966 12.413 -5.198 17 2HD LYS 2 2HD LYS 2 -14.709 12.449 -5.467 18 1HE LYS 2 1HE LYS 2 -13.925 13.527 -7.348 19 2HE LYS 2 2HE LYS 2 -14.261 14.884 -6.273 20 1HZ LYS 2 1HZ LYS 2 -11.585 13.636 -6.581 21 2HZ LYS 2 2HZ LYS 2 -11.956 15.053 -5.736 22 3HZ LYS 2 3HZ LYS 2 -12.088 15.016 -7.422 23 H PHE 3 H PHE 3 -10.876 10.678 -1.451 24 HA PHE 3 HA PHE 3 -8.942 10.664 -3.639 25 1HB PHE 3 1HB PHE 3 -8.326 12.306 -1.674 26 2HB PHE 3 2HB PHE 3 -7.862 10.824 -0.848 27 HD1 PHE 3 HD1 PHE 3 -7.297 12.703 -4.011 28 HD2 PHE 3 HD2 PHE 3 -5.751 9.933 -1.182 29 HE1 PHE 3 HE1 PHE 3 -5.120 12.748 -5.156 30 HE2 PHE 3 HE2 PHE 3 -3.573 9.963 -2.317 31 HZ PHE 3 HZ PHE 3 -3.255 11.378 -4.311 32 H ALA 4 H ALA 4 -8.681 8.616 -4.201 33 HA ALA 4 HA ALA 4 -8.871 6.548 -2.143 34 1HB ALA 4 1HB ALA 4 -9.557 6.330 -5.066 35 2HB ALA 4 2HB ALA 4 -10.707 6.422 -3.732 36 3HB ALA 4 3HB ALA 4 -9.649 5.020 -3.890 37 H CYS 5 H CYS 5 -7.353 4.923 -2.071 38 HA CYS 5 HA CYS 5 -4.751 5.510 -2.950 39 1HB CYS 5 1HB CYS 5 -5.735 2.763 -2.184 40 2HB CYS 5 2HB CYS 5 -4.111 3.415 -2.007 41 HG CYS 5 HG CYS 5 -4.945 4.848 -0.021 42 HA PRO 6 HA PRO 6 -4.443 3.924 -7.059 43 1HB PRO 6 1HB PRO 6 -1.949 2.536 -6.276 44 2HB PRO 6 2HB PRO 6 -2.203 3.785 -7.498 45 1HG PRO 6 1HG PRO 6 -0.951 4.333 -5.200 46 2HG PRO 6 2HG PRO 6 -2.039 5.509 -5.962 47 1HD PRO 6 1HD PRO 6 -2.539 3.698 -3.630 48 2HD PRO 6 2HD PRO 6 -3.022 5.391 -3.868 49 H GLU 7 H GLU 7 -4.173 1.757 -4.328 50 HA GLU 7 HA GLU 7 -4.627 -0.591 -6.002 51 1HB GLU 7 1HB GLU 7 -2.918 -0.521 -4.108 52 2HB GLU 7 2HB GLU 7 -4.288 -0.559 -3.012 53 1HG GLU 7 1HG GLU 7 -4.845 -2.647 -4.675 54 2HG GLU 7 2HG GLU 7 -3.085 -2.698 -4.593 55 H CYS 8 H CYS 8 -6.100 0.866 -3.048 56 HA CYS 8 HA CYS 8 -8.563 -0.581 -3.725 57 1HB CYS 8 1HB CYS 8 -9.304 -0.234 -1.461 58 2HB CYS 8 2HB CYS 8 -7.724 -0.962 -1.462 59 HG CYS 8 HG CYS 8 -6.982 1.717 -1.014 60 HA PRO 9 HA PRO 9 -10.852 3.029 -4.603 61 1HB PRO 9 1HB PRO 9 -13.321 2.102 -4.215 62 2HB PRO 9 2HB PRO 9 -12.272 1.403 -5.453 63 1HG PRO 9 1HG PRO 9 -12.958 0.356 -2.739 64 2HG PRO 9 2HG PRO 9 -12.750 -0.527 -4.262 65 1HD PRO 9 1HD PRO 9 -10.814 -0.268 -2.252 66 2HD PRO 9 2HD PRO 9 -10.505 -0.760 -3.923 67 H LYS 10 H LYS 10 -10.400 2.129 -1.428 68 HA LYS 10 HA LYS 10 -12.458 3.390 -0.024 69 1HB LYS 10 1HB LYS 10 -10.104 2.029 0.616 70 2HB LYS 10 2HB LYS 10 -9.904 3.623 1.330 71 1HG LYS 10 1HG LYS 10 -12.517 2.342 1.782 72 2HG LYS 10 2HG LYS 10 -11.132 1.565 2.551 73 1HD LYS 10 1HD LYS 10 -10.941 3.194 4.070 74 2HD LYS 10 2HD LYS 10 -11.083 4.457 2.846 75 1HE LYS 10 1HE LYS 10 -13.477 2.914 3.798 76 2HE LYS 10 2HE LYS 10 -12.885 4.325 4.673 77 1HZ LYS 10 1HZ LYS 10 -13.829 4.247 1.860 78 2HZ LYS 10 2HZ LYS 10 -13.114 5.599 2.582 79 3HZ LYS 10 3HZ LYS 10 -14.587 5.009 3.165 80 H ARG 11 H ARG 11 -13.009 5.437 0.179 81 HA ARG 11 HA ARG 11 -11.147 7.532 -0.647 82 1HB ARG 11 1HB ARG 11 -13.189 9.015 -0.474 83 2HB ARG 11 2HB ARG 11 -13.267 7.761 -1.701 84 1HG ARG 11 1HG ARG 11 -15.021 6.762 -0.739 85 2HG ARG 11 2HG ARG 11 -14.366 6.954 0.888 86 1HD ARG 11 1HD ARG 11 -16.348 8.242 0.815 87 2HD ARG 11 2HD ARG 11 -15.010 9.387 0.731 88 HE ARG 11 HE ARG 11 -15.698 8.826 -1.882 89 1HH1 ARG 11 1HH1 ARG 11 -17.291 10.197 0.920 90 2HH1 ARG 11 2HH1 ARG 11 -18.340 11.206 -0.018 91 1HH2 ARG 11 1HH2 ARG 11 -17.081 10.159 -3.110 92 2HH2 ARG 11 2HH2 ARG 11 -18.221 11.184 -2.306 93 H PHE 12 H PHE 12 -9.976 8.523 0.841 94 HA PHE 12 HA PHE 12 -10.749 8.343 3.644 95 1HB PHE 12 1HB PHE 12 -8.208 9.407 2.385 96 2HB PHE 12 2HB PHE 12 -8.486 9.224 4.110 97 HD1 PHE 12 HD1 PHE 12 -7.275 7.506 5.001 98 HD2 PHE 12 HD2 PHE 12 -8.944 7.009 1.118 99 HE1 PHE 12 HE1 PHE 12 -6.351 5.230 4.894 100 HE2 PHE 12 HE2 PHE 12 -8.026 4.735 1.009 101 HZ PHE 12 HZ PHE 12 -6.726 3.835 2.897 102 H MET 13 H MET 13 -8.848 11.085 2.713 103 HA MET 13 HA MET 13 -11.020 12.948 2.528 104 1HB MET 13 1HB MET 13 -9.861 12.352 5.118 105 2HB MET 13 2HB MET 13 -9.602 14.036 4.688 106 1HG MET 13 1HG MET 13 -11.928 14.431 4.476 107 2HG MET 13 2HG MET 13 -12.294 12.710 4.568 108 1HE MET 13 1HE MET 13 -10.512 11.808 7.512 109 2HE MET 13 2HE MET 13 -11.762 11.270 6.388 110 3HE MET 13 3HE MET 13 -12.189 11.690 8.047 111 H ARG 14 H ARG 14 -7.582 12.603 3.359 112 HA ARG 14 HA ARG 14 -6.947 14.700 1.384 113 1HB ARG 14 1HB ARG 14 -5.575 14.176 4.030 114 2HB ARG 14 2HB ARG 14 -5.022 15.325 2.821 115 1HG ARG 14 1HG ARG 14 -6.576 16.863 3.373 116 2HG ARG 14 2HG ARG 14 -7.806 15.651 3.736 117 1HD ARG 14 1HD ARG 14 -7.425 16.151 5.882 118 2HD ARG 14 2HD ARG 14 -5.944 15.214 5.699 119 HE ARG 14 HE ARG 14 -4.722 17.165 5.723 120 1HH1 ARG 14 1HH1 ARG 14 -8.130 17.939 5.486 121 2HH1 ARG 14 2HH1 ARG 14 -7.894 19.624 5.802 122 1HH2 ARG 14 1HH2 ARG 14 -4.420 19.386 6.140 123 2HH2 ARG 14 2HH2 ARG 14 -5.789 20.446 6.172 124 H SER 15 H SER 15 -4.834 14.486 0.373 125 HA SER 15 HA SER 15 -4.308 11.928 -0.595 126 1HB SER 15 1HB SER 15 -2.520 14.366 -0.509 127 2HB SER 15 2HB SER 15 -2.152 12.907 -1.428 128 HG SER 15 HG SER 15 -4.083 14.867 -1.884 129 H ASP 16 H ASP 16 -2.810 13.681 2.094 130 HA ASP 16 HA ASP 16 -0.748 11.809 2.592 131 1HB ASP 16 1HB ASP 16 -0.717 12.887 4.905 132 2HB ASP 16 2HB ASP 16 -0.426 13.945 3.531 133 H HIS 17 H HIS 17 -4.102 12.006 3.663 134 HA HIS 17 HA HIS 17 -4.072 10.183 5.770 135 1HB HIS 17 1HB HIS 17 -6.177 10.900 3.741 136 2HB HIS 17 2HB HIS 17 -6.477 9.657 4.947 137 HD1 HIS 17 HD1 HIS 17 -8.381 11.243 5.855 138 HD2 HIS 17 HD2 HIS 17 -4.514 12.704 6.257 139 HE1 HIS 17 HE1 HIS 17 -8.547 13.138 7.499 140 HE2 HIS 17 HE2 HIS 17 -6.186 13.978 7.762 141 H LEU 18 H LEU 18 -4.051 9.660 2.299 142 HA LEU 18 HA LEU 18 -4.288 6.770 2.573 143 1HB LEU 18 1HB LEU 18 -3.831 8.481 0.144 144 2HB LEU 18 2HB LEU 18 -4.112 6.758 0.123 145 HG LEU 18 HG LEU 18 -6.369 7.216 1.133 146 1HD1 LEU 18 1HD1 LEU 18 -7.168 9.600 0.568 147 2HD1 LEU 18 2HD1 LEU 18 -5.456 10.024 0.629 148 3HD1 LEU 18 3HD1 LEU 18 -6.250 9.351 2.053 149 1HD2 LEU 18 1HD2 LEU 18 -5.386 7.649 -1.545 150 2HD2 LEU 18 2HD2 LEU 18 -6.880 8.533 -1.242 151 3HD2 LEU 18 3HD2 LEU 18 -6.826 6.788 -0.997 152 H SER 19 H SER 19 -1.966 9.180 1.405 153 HA SER 19 HA SER 19 0.102 7.702 0.516 154 1HB SER 19 1HB SER 19 0.176 10.144 0.600 155 2HB SER 19 2HB SER 19 0.339 10.099 2.355 156 HG SER 19 HG SER 19 2.393 10.196 1.788 157 H LYS 20 H LYS 20 -0.735 8.124 3.924 158 HA LYS 20 HA LYS 20 1.552 6.592 4.824 159 1HB LYS 20 1HB LYS 20 -0.836 7.762 6.258 160 2HB LYS 20 2HB LYS 20 0.393 6.802 7.071 161 1HG LYS 20 1HG LYS 20 2.074 8.414 6.628 162 2HG LYS 20 2HG LYS 20 1.025 9.295 5.515 163 1HD LYS 20 1HD LYS 20 -0.272 10.170 7.231 164 2HD LYS 20 2HD LYS 20 0.224 8.922 8.376 165 1HE LYS 20 1HE LYS 20 2.252 10.820 7.276 166 2HE LYS 20 2HE LYS 20 1.181 11.345 8.572 167 1HZ LYS 20 1HZ LYS 20 2.992 8.991 8.663 168 2HZ LYS 20 2HZ LYS 20 1.949 9.471 9.905 169 3HZ LYS 20 3HZ LYS 20 3.240 10.465 9.454 170 H HIS 21 H HIS 21 -1.867 6.077 4.188 171 HA HIS 21 HA HIS 21 -1.940 3.469 5.401 172 1HB HIS 21 1HB HIS 21 -4.037 4.385 5.486 173 2HB HIS 21 2HB HIS 21 -3.855 5.222 3.951 174 HD1 HIS 21 HD1 HIS 21 -5.692 2.514 5.400 175 HD2 HIS 21 HD2 HIS 21 -3.914 3.219 1.721 176 HE1 HIS 21 HE1 HIS 21 -6.834 0.966 3.753 177 H ILE 22 H ILE 22 -1.332 4.717 2.161 178 HA ILE 22 HA ILE 22 -1.742 2.281 0.794 179 HB ILE 22 HB ILE 22 -0.024 3.325 -0.887 180 1HG1 ILE 22 1HG1 ILE 22 -0.876 5.976 -0.201 181 2HG1 ILE 22 2HG1 ILE 22 -0.018 5.254 1.156 182 1HG2 ILE 22 1HG2 ILE 22 -2.849 4.164 -0.349 183 2HG2 ILE 22 2HG2 ILE 22 -2.225 3.081 -1.593 184 3HG2 ILE 22 3HG2 ILE 22 -1.953 4.818 -1.719 185 1HD1 ILE 22 1HD1 ILE 22 1.084 5.277 -1.631 186 2HD1 ILE 22 2HD1 ILE 22 1.933 4.919 -0.127 187 3HD1 ILE 22 3HD1 ILE 22 1.385 6.562 -0.461 188 H THR 23 H THR 23 1.206 3.694 2.133 189 HA THR 23 HA THR 23 2.974 1.759 1.221 190 HB THR 23 HB THR 23 3.138 3.236 3.859 191 HG1 THR 23 HG1 THR 23 4.044 3.990 1.277 192 1HG2 THR 23 1HG2 THR 23 5.636 3.157 3.242 193 2HG2 THR 23 2HG2 THR 23 5.179 1.793 2.222 194 3HG2 THR 23 3HG2 THR 23 4.889 1.730 3.960 195 H LEU 24 H LEU 24 0.572 1.452 3.679 196 HA LEU 24 HA LEU 24 1.757 -1.081 4.601 197 1HB LEU 24 1HB LEU 24 0.084 -0.950 6.438 198 2HB LEU 24 2HB LEU 24 1.230 0.381 6.429 199 HG LEU 24 HG LEU 24 -0.753 1.417 4.929 200 1HD1 LEU 24 1HD1 LEU 24 -2.475 0.413 7.049 201 2HD1 LEU 24 2HD1 LEU 24 -1.968 -0.828 5.903 202 3HD1 LEU 24 3HD1 LEU 24 -2.793 0.622 5.325 203 1HD2 LEU 24 1HD2 LEU 24 -1.338 2.746 6.861 204 2HD2 LEU 24 2HD2 LEU 24 0.403 2.464 6.836 205 3HD2 LEU 24 3HD2 LEU 24 -0.623 1.544 7.936 206 H HIS 25 H HIS 25 -1.221 0.361 3.330 207 HA HIS 25 HA HIS 25 -2.636 -2.102 3.229 208 1HB HIS 25 1HB HIS 25 -4.367 -0.711 3.010 209 2HB HIS 25 2HB HIS 25 -3.274 0.645 2.873 210 HD1 HIS 25 HD1 HIS 25 -5.129 -1.828 0.683 211 HD2 HIS 25 HD2 HIS 25 -3.245 1.872 0.451 212 HE1 HIS 25 HE1 HIS 25 -5.705 -0.872 -1.586 213 H GLU 26 H GLU 26 -0.525 -0.387 1.023 214 HA GLU 26 HA GLU 26 -1.241 -1.996 -1.254 215 1HB GLU 26 1HB GLU 26 -0.300 0.269 -1.527 216 2HB GLU 26 2HB GLU 26 1.195 -0.265 -0.774 217 1HG GLU 26 1HG GLU 26 1.518 -0.197 -3.132 218 2HG GLU 26 2HG GLU 26 1.490 -1.885 -2.625 219 H LEU 27 H LEU 27 0.715 -2.376 1.546 220 HA LEU 27 HA LEU 27 2.310 -4.502 0.295 221 1HB LEU 27 1HB LEU 27 2.494 -3.079 2.941 222 2HB LEU 27 2HB LEU 27 3.420 -4.528 2.600 223 1HD1 LEU 27 1HD1 LEU 27 4.417 -3.988 -0.244 224 2HD1 LEU 27 2HD1 LEU 27 5.278 -4.535 1.194 225 3HD1 LEU 27 3HD1 LEU 27 5.821 -3.094 0.336 226 1HD2 LEU 27 1HD2 LEU 27 3.254 -2.009 -0.315 227 2HD2 LEU 27 2HD2 LEU 27 4.136 -0.840 0.668 228 3HD2 LEU 27 3HD2 LEU 27 2.518 -1.357 1.149 229 H LEU 28 H LEU 28 0.542 -4.130 3.388 230 HA LEU 28 HA LEU 28 -0.094 -6.998 3.268 231 1HB LEU 28 1HB LEU 28 0.064 -5.055 5.564 232 2HB LEU 28 2HB LEU 28 -0.669 -6.640 5.726 233 HG LEU 28 HG LEU 28 2.127 -6.412 4.684 234 1HD1 LEU 28 1HD1 LEU 28 2.980 -6.570 6.970 235 2HD1 LEU 28 2HD1 LEU 28 1.343 -6.363 7.595 236 3HD1 LEU 28 3HD1 LEU 28 2.118 -5.054 6.703 237 1HD2 LEU 28 1HD2 LEU 28 0.723 -8.489 6.361 238 2HD2 LEU 28 2HD2 LEU 28 2.346 -8.610 5.682 239 3HD2 LEU 28 3HD2 LEU 28 0.945 -8.567 4.613 240 H GLY 29 H GLY 29 -1.665 -4.051 4.577 241 1HA GLY 29 1HA GLY 29 -3.799 -3.324 3.627 242 2HA GLY 29 2HA GLY 29 -4.196 -5.019 3.393 243 H GLU 30 H GLU 30 -4.336 -2.345 5.512 244 HA GLU 30 HA GLU 30 -5.916 -3.901 7.396 245 1HB GLU 30 1HB GLU 30 -4.681 -2.814 9.337 246 2HB GLU 30 2HB GLU 30 -3.845 -4.115 8.504 247 1HG GLU 30 1HG GLU 30 -2.125 -2.797 8.082 248 2HG GLU 30 2HG GLU 30 -3.169 -1.633 7.268 249 H GLU 31 H GLU 31 -7.754 -2.834 7.654 250 HA GLU 31 HA GLU 31 -7.761 0.090 7.356 251 1HB GLU 31 1HB GLU 31 -9.240 -1.587 5.951 252 2HB GLU 31 2HB GLU 31 -10.274 -1.529 7.370 253 1HG GLU 31 1HG GLU 31 -11.121 0.088 5.903 254 2HG GLU 31 2HG GLU 31 -10.239 0.986 7.138 255 H ARG 32 H ARG 32 -9.379 -2.453 9.284 256 HA ARG 32 HA ARG 32 -9.958 -0.491 11.370 257 1HB ARG 32 1HB ARG 32 -10.954 -3.224 10.705 258 2HB ARG 32 2HB ARG 32 -11.053 -2.690 12.376 259 1HG ARG 32 1HG ARG 32 -12.088 -0.899 10.237 260 2HG ARG 32 2HG ARG 32 -13.038 -2.307 10.714 261 1HD ARG 32 1HD ARG 32 -13.086 -1.553 13.005 262 2HD ARG 32 2HD ARG 32 -12.005 -0.214 12.623 263 HE ARG 32 HE ARG 32 -14.199 0.082 10.976 264 1HH1 ARG 32 1HH1 ARG 32 -13.609 0.009 14.426 265 2HH1 ARG 32 2HH1 ARG 32 -14.940 1.052 14.800 266 1HH2 ARG 32 1HH2 ARG 32 -15.951 1.454 11.473 267 2HH2 ARG 32 2HH2 ARG 32 -16.270 1.872 13.123 268 H ARG 33 H ARG 33 -9.644 -1.200 13.671 269 HA ARG 33 HA ARG 33 -6.897 -1.841 14.099 270 1HB ARG 33 1HB ARG 33 -8.270 -0.274 15.513 271 2HB ARG 33 2HB ARG 33 -9.088 -1.682 16.174 272 1HG ARG 33 1HG ARG 33 -6.965 -2.513 17.048 273 2HG ARG 33 2HG ARG 33 -6.139 -1.107 16.376 274 1HD ARG 33 1HD ARG 33 -7.129 0.354 17.887 275 2HD ARG 33 2HD ARG 33 -8.448 -0.757 18.248 276 HE ARG 33 HE ARG 33 -5.829 -0.701 19.459 277 1HH1 ARG 33 1HH1 ARG 33 -8.692 -2.633 18.869 278 2HH1 ARG 33 2HH1 ARG 33 -8.404 -3.686 20.212 279 1HH2 ARG 33 1HH2 ARG 33 -5.457 -2.093 21.224 280 2HH2 ARG 33 2HH2 ARG 33 -6.570 -3.381 21.550 Start of MODEL 13 1 H TYR 1 H TYR 1 -13.278 15.039 0.087 2 HA TYR 1 HA TYR 1 -12.550 12.902 0.877 3 1HB TYR 1 1HB TYR 1 -15.454 12.703 1.416 4 2HB TYR 1 2HB TYR 1 -14.716 11.256 0.742 5 HD1 TYR 1 HD1 TYR 1 -13.646 9.747 2.153 6 HD2 TYR 1 HD2 TYR 1 -14.285 13.733 3.500 7 HE1 TYR 1 HE1 TYR 1 -12.836 9.117 4.387 8 HE2 TYR 1 HE2 TYR 1 -13.477 13.112 5.735 9 HH TYR 1 HH TYR 1 -13.400 10.488 7.006 10 H LYS 2 H LYS 2 -11.656 13.203 -1.203 11 HA LYS 2 HA LYS 2 -12.985 11.654 -3.274 12 1HB LYS 2 1HB LYS 2 -12.947 14.519 -3.306 13 2HB LYS 2 2HB LYS 2 -11.953 13.927 -4.627 14 1HG LYS 2 1HG LYS 2 -14.598 12.652 -4.274 15 2HG LYS 2 2HG LYS 2 -14.577 14.320 -4.846 16 1HD LYS 2 1HD LYS 2 -14.532 13.048 -6.807 17 2HD LYS 2 2HD LYS 2 -12.847 13.508 -6.560 18 1HE LYS 2 1HE LYS 2 -12.862 11.206 -7.151 19 2HE LYS 2 2HE LYS 2 -12.510 11.292 -5.426 20 1HZ LYS 2 1HZ LYS 2 -14.687 10.609 -4.896 21 2HZ LYS 2 2HZ LYS 2 -14.177 9.570 -6.130 22 3HZ LYS 2 3HZ LYS 2 -15.244 10.835 -6.478 23 H PHE 3 H PHE 3 -10.837 10.828 -1.853 24 HA PHE 3 HA PHE 3 -8.752 10.759 -3.897 25 1HB PHE 3 1HB PHE 3 -8.314 12.506 -1.979 26 2HB PHE 3 2HB PHE 3 -7.892 11.076 -1.045 27 HD1 PHE 3 HD1 PHE 3 -6.862 13.361 -3.659 28 HD2 PHE 3 HD2 PHE 3 -5.997 9.669 -1.745 29 HE1 PHE 3 HE1 PHE 3 -4.594 13.399 -4.615 30 HE2 PHE 3 HE2 PHE 3 -3.727 9.690 -2.692 31 HZ PHE 3 HZ PHE 3 -3.024 11.562 -4.134 32 H ALA 4 H ALA 4 -8.784 8.651 -4.380 33 HA ALA 4 HA ALA 4 -8.908 6.705 -2.207 34 1HB ALA 4 1HB ALA 4 -10.729 6.518 -3.811 35 2HB ALA 4 2HB ALA 4 -9.693 5.092 -3.865 36 3HB ALA 4 3HB ALA 4 -9.563 6.323 -5.120 37 H CYS 5 H CYS 5 -7.502 4.920 -2.170 38 HA CYS 5 HA CYS 5 -4.840 5.448 -2.931 39 1HB CYS 5 1HB CYS 5 -6.027 2.768 -2.185 40 2HB CYS 5 2HB CYS 5 -4.333 3.232 -2.091 41 HG CYS 5 HG CYS 5 -6.033 3.413 0.181 42 HA PRO 6 HA PRO 6 -4.490 3.936 -7.064 43 1HB PRO 6 1HB PRO 6 -1.987 2.568 -6.307 44 2HB PRO 6 2HB PRO 6 -2.247 3.869 -7.472 45 1HG PRO 6 1HG PRO 6 -1.020 4.306 -5.127 46 2HG PRO 6 2HG PRO 6 -2.082 5.520 -5.866 47 1HD PRO 6 1HD PRO 6 -2.637 3.633 -3.611 48 2HD PRO 6 2HD PRO 6 -3.112 5.334 -3.802 49 H GLU 7 H GLU 7 -4.218 1.724 -4.366 50 HA GLU 7 HA GLU 7 -4.657 -0.585 -6.106 51 1HB GLU 7 1HB GLU 7 -2.915 -0.448 -4.165 52 2HB GLU 7 2HB GLU 7 -4.302 -0.771 -3.138 53 1HG GLU 7 1HG GLU 7 -3.546 -2.521 -5.458 54 2HG GLU 7 2HG GLU 7 -2.932 -2.765 -3.825 55 H CYS 8 H CYS 8 -6.051 0.741 -3.055 56 HA CYS 8 HA CYS 8 -8.501 -0.754 -3.657 57 1HB CYS 8 1HB CYS 8 -9.161 -0.477 -1.385 58 2HB CYS 8 2HB CYS 8 -7.514 -1.030 -1.406 59 HG CYS 8 HG CYS 8 -7.367 0.821 0.269 60 HA PRO 9 HA PRO 9 -10.955 2.748 -4.484 61 1HB PRO 9 1HB PRO 9 -13.369 1.818 -3.816 62 2HB PRO 9 2HB PRO 9 -12.429 1.080 -5.119 63 1HG PRO 9 1HG PRO 9 -12.841 0.141 -2.313 64 2HG PRO 9 2HG PRO 9 -12.758 -0.802 -3.810 65 1HD PRO 9 1HD PRO 9 -10.656 -0.443 -2.004 66 2HD PRO 9 2HD PRO 9 -10.486 -0.983 -3.678 67 H LYS 10 H LYS 10 -10.307 1.961 -1.277 68 HA LYS 10 HA LYS 10 -12.193 3.255 0.255 69 1HB LYS 10 1HB LYS 10 -9.556 2.243 0.635 70 2HB LYS 10 2HB LYS 10 -9.633 3.838 1.369 71 1HG LYS 10 1HG LYS 10 -10.549 2.889 3.144 72 2HG LYS 10 2HG LYS 10 -11.983 2.574 2.165 73 1HD LYS 10 1HD LYS 10 -10.216 0.551 1.461 74 2HD LYS 10 2HD LYS 10 -9.999 0.727 3.203 75 1HE LYS 10 1HE LYS 10 -12.719 0.516 1.941 76 2HE LYS 10 2HE LYS 10 -11.788 -0.908 2.399 77 1HZ LYS 10 1HZ LYS 10 -12.671 1.267 4.220 78 2HZ LYS 10 2HZ LYS 10 -11.711 -0.048 4.678 79 3HZ LYS 10 3HZ LYS 10 -13.299 -0.304 4.155 80 H ARG 11 H ARG 11 -12.812 5.277 0.537 81 HA ARG 11 HA ARG 11 -11.290 7.410 -0.769 82 1HB ARG 11 1HB ARG 11 -13.385 8.756 -0.451 83 2HB ARG 11 2HB ARG 11 -13.568 7.349 -1.487 84 1HG ARG 11 1HG ARG 11 -14.174 6.830 1.326 85 2HG ARG 11 2HG ARG 11 -15.222 8.031 0.571 86 1HD ARG 11 1HD ARG 11 -15.996 6.523 -1.033 87 2HD ARG 11 2HD ARG 11 -14.643 5.422 -0.784 88 HE ARG 11 HE ARG 11 -15.765 4.468 0.976 89 1HH1 ARG 11 1HH1 ARG 11 -17.409 7.421 0.051 90 2HH1 ARG 11 2HH1 ARG 11 -18.789 7.106 1.047 91 1HH2 ARG 11 1HH2 ARG 11 -17.585 4.065 2.287 92 2HH2 ARG 11 2HH2 ARG 11 -18.891 5.202 2.316 93 H PHE 12 H PHE 12 -10.022 8.647 0.413 94 HA PHE 12 HA PHE 12 -10.473 8.820 3.311 95 1HB PHE 12 1HB PHE 12 -8.020 9.602 1.724 96 2HB PHE 12 2HB PHE 12 -8.157 9.582 3.473 97 HD1 PHE 12 HD1 PHE 12 -6.999 7.890 4.465 98 HD2 PHE 12 HD2 PHE 12 -8.847 7.141 0.704 99 HE1 PHE 12 HE1 PHE 12 -6.141 5.585 4.504 100 HE2 PHE 12 HE2 PHE 12 -7.997 4.835 0.743 101 HZ PHE 12 HZ PHE 12 -6.632 4.050 2.639 102 H MET 13 H MET 13 -9.445 11.064 4.143 103 HA MET 13 HA MET 13 -11.176 13.102 3.027 104 1HB MET 13 1HB MET 13 -10.819 12.641 5.521 105 2HB MET 13 2HB MET 13 -9.271 13.454 5.333 106 1HG MET 13 1HG MET 13 -10.512 15.439 4.465 107 2HG MET 13 2HG MET 13 -12.009 14.617 4.904 108 1HE MET 13 1HE MET 13 -13.084 14.779 7.220 109 2HE MET 13 2HE MET 13 -12.121 14.683 8.694 110 3HE MET 13 3HE MET 13 -12.011 13.404 7.484 111 H ARG 14 H ARG 14 -7.695 12.528 3.405 112 HA ARG 14 HA ARG 14 -7.205 14.642 1.421 113 1HB ARG 14 1HB ARG 14 -5.732 14.289 4.036 114 2HB ARG 14 2HB ARG 14 -5.161 15.304 2.721 115 1HG ARG 14 1HG ARG 14 -6.296 16.966 3.648 116 2HG ARG 14 2HG ARG 14 -7.772 16.141 3.142 117 1HD ARG 14 1HD ARG 14 -8.217 16.290 5.365 118 2HD ARG 14 2HD ARG 14 -7.308 14.782 5.379 119 HE ARG 14 HE ARG 14 -5.595 15.842 6.483 120 1HH1 ARG 14 1HH1 ARG 14 -7.861 18.245 5.318 121 2HH1 ARG 14 2HH1 ARG 14 -7.137 19.538 6.211 122 1HH2 ARG 14 1HH2 ARG 14 -4.646 17.550 7.659 123 2HH2 ARG 14 2HH2 ARG 14 -5.313 19.144 7.540 124 H SER 15 H SER 15 -5.002 14.504 0.459 125 HA SER 15 HA SER 15 -4.494 11.949 -0.570 126 1HB SER 15 1HB SER 15 -3.835 13.972 -1.765 127 2HB SER 15 2HB SER 15 -2.679 14.373 -0.495 128 HG SER 15 HG SER 15 -1.321 12.958 -1.280 129 H ASP 16 H ASP 16 -2.828 13.764 1.999 130 HA ASP 16 HA ASP 16 -0.779 11.895 2.460 131 1HB ASP 16 1HB ASP 16 -0.708 12.971 4.789 132 2HB ASP 16 2HB ASP 16 -0.416 14.010 3.401 133 H HIS 17 H HIS 17 -4.097 12.041 3.623 134 HA HIS 17 HA HIS 17 -3.967 10.225 5.735 135 1HB HIS 17 1HB HIS 17 -6.156 10.883 3.773 136 2HB HIS 17 2HB HIS 17 -6.391 9.677 5.030 137 HD1 HIS 17 HD1 HIS 17 -8.277 11.305 5.949 138 HD2 HIS 17 HD2 HIS 17 -4.393 12.757 6.173 139 HE1 HIS 17 HE1 HIS 17 -8.376 13.244 7.546 140 HE2 HIS 17 HE2 HIS 17 -5.994 14.038 7.746 141 H LEU 18 H LEU 18 -3.882 9.707 2.280 142 HA LEU 18 HA LEU 18 -4.207 6.827 2.494 143 1HB LEU 18 1HB LEU 18 -3.507 8.598 0.166 144 2HB LEU 18 2HB LEU 18 -3.720 6.866 0.060 145 HG LEU 18 HG LEU 18 -6.089 7.311 0.962 146 1HD1 LEU 18 1HD1 LEU 18 -6.871 9.594 0.085 147 2HD1 LEU 18 2HD1 LEU 18 -5.173 10.057 0.194 148 3HD1 LEU 18 3HD1 LEU 18 -6.040 9.541 1.639 149 1HD2 LEU 18 1HD2 LEU 18 -5.794 6.490 -1.213 150 2HD2 LEU 18 2HD2 LEU 18 -5.080 8.002 -1.770 151 3HD2 LEU 18 3HD2 LEU 18 -6.802 7.923 -1.394 152 H SER 19 H SER 19 -1.725 9.136 1.450 153 HA SER 19 HA SER 19 0.344 7.603 0.763 154 1HB SER 19 1HB SER 19 0.667 9.955 0.768 155 2HB SER 19 2HB SER 19 0.381 10.072 2.505 156 HG SER 19 HG SER 19 2.397 9.556 2.866 157 H LYS 20 H LYS 20 -0.607 8.134 4.143 158 HA LYS 20 HA LYS 20 1.525 6.496 5.181 159 1HB LYS 20 1HB LYS 20 0.515 8.395 6.446 160 2HB LYS 20 2HB LYS 20 -0.975 7.472 6.576 161 1HG LYS 20 1HG LYS 20 1.350 5.989 7.499 162 2HG LYS 20 2HG LYS 20 1.090 7.490 8.389 163 1HD LYS 20 1HD LYS 20 -1.169 6.842 8.920 164 2HD LYS 20 2HD LYS 20 -1.036 5.405 7.904 165 1HE LYS 20 1HE LYS 20 0.957 5.751 10.077 166 2HE LYS 20 2HE LYS 20 -0.689 5.325 10.540 167 1HZ LYS 20 1HZ LYS 20 -0.583 3.371 9.200 168 2HZ LYS 20 2HZ LYS 20 0.794 3.393 10.181 169 3HZ LYS 20 3HZ LYS 20 0.914 3.816 8.548 170 H HIS 21 H HIS 21 -1.832 6.042 4.267 171 HA HIS 21 HA HIS 21 -2.016 3.421 5.472 172 1HB HIS 21 1HB HIS 21 -4.097 4.378 5.515 173 2HB HIS 21 2HB HIS 21 -3.850 5.251 4.011 174 HD1 HIS 21 HD1 HIS 21 -5.999 2.786 5.251 175 HD2 HIS 21 HD2 HIS 21 -3.707 3.065 1.804 176 HE1 HIS 21 HE1 HIS 21 -7.072 1.242 3.557 177 H ILE 22 H ILE 22 -1.536 4.725 2.194 178 HA ILE 22 HA ILE 22 -1.897 2.315 0.820 179 HB ILE 22 HB ILE 22 -0.265 3.373 -0.899 180 1HG1 ILE 22 1HG1 ILE 22 -0.896 6.040 -0.172 181 2HG1 ILE 22 2HG1 ILE 22 -0.144 5.266 1.219 182 1HG2 ILE 22 1HG2 ILE 22 -2.259 5.139 -1.320 183 2HG2 ILE 22 2HG2 ILE 22 -3.047 4.030 -0.200 184 3HG2 ILE 22 3HG2 ILE 22 -2.368 3.422 -1.709 185 1HD1 ILE 22 1HD1 ILE 22 1.071 5.116 -1.511 186 2HD1 ILE 22 2HD1 ILE 22 1.834 4.830 0.052 187 3HD1 ILE 22 3HD1 ILE 22 1.379 6.466 -0.420 188 H THR 23 H THR 23 1.102 3.714 2.071 189 HA THR 23 HA THR 23 2.894 1.895 1.084 190 HB THR 23 HB THR 23 2.871 3.176 3.826 191 HG1 THR 23 HG1 THR 23 4.152 3.913 1.404 192 1HG2 THR 23 1HG2 THR 23 4.460 1.422 3.980 193 2HG2 THR 23 2HG2 THR 23 5.352 2.921 3.718 194 3HG2 THR 23 3HG2 THR 23 5.115 1.791 2.385 195 H LEU 24 H LEU 24 0.792 1.467 3.900 196 HA LEU 24 HA LEU 24 1.809 -1.224 4.369 197 1HB LEU 24 1HB LEU 24 0.218 -1.240 6.261 198 2HB LEU 24 2HB LEU 24 1.338 0.114 6.322 199 HG LEU 24 HG LEU 24 -0.735 1.175 4.937 200 1HD1 LEU 24 1HD1 LEU 24 -2.724 0.315 5.396 201 2HD1 LEU 24 2HD1 LEU 24 -2.330 0.088 7.103 202 3HD1 LEU 24 3HD1 LEU 24 -1.847 -1.125 5.917 203 1HD2 LEU 24 1HD2 LEU 24 -0.522 1.225 7.938 204 2HD2 LEU 24 2HD2 LEU 24 -1.177 2.479 6.885 205 3HD2 LEU 24 3HD2 LEU 24 0.549 2.120 6.861 206 H HIS 25 H HIS 25 -1.196 0.361 3.326 207 HA HIS 25 HA HIS 25 -2.705 -2.015 3.134 208 1HB HIS 25 1HB HIS 25 -4.344 -0.515 2.912 209 2HB HIS 25 2HB HIS 25 -3.185 0.775 2.684 210 HD1 HIS 25 HD1 HIS 25 -4.945 -1.856 0.562 211 HD2 HIS 25 HD2 HIS 25 -3.395 1.994 0.306 212 HE1 HIS 25 HE1 HIS 25 -5.582 -0.978 -1.720 213 H GLU 26 H GLU 26 -0.432 -0.459 0.994 214 HA GLU 26 HA GLU 26 -1.154 -1.847 -1.375 215 1HB GLU 26 1HB GLU 26 0.317 0.179 -1.294 216 2HB GLU 26 2HB GLU 26 1.582 -0.817 -0.589 217 1HG GLU 26 1HG GLU 26 1.956 -0.515 -2.955 218 2HG GLU 26 2HG GLU 26 1.604 -2.205 -2.596 219 H LEU 27 H LEU 27 0.531 -2.713 1.533 220 HA LEU 27 HA LEU 27 1.676 -5.122 0.324 221 1HB LEU 27 1HB LEU 27 1.736 -4.258 3.217 222 2HB LEU 27 2HB LEU 27 2.692 -5.531 2.486 223 1HD1 LEU 27 1HD1 LEU 27 4.352 -1.967 3.066 224 2HD1 LEU 27 2HD1 LEU 27 4.271 -3.478 3.972 225 3HD1 LEU 27 3HD1 LEU 27 2.830 -2.475 3.798 226 1HD2 LEU 27 1HD2 LEU 27 5.327 -3.526 1.186 227 2HD2 LEU 27 2HD2 LEU 27 4.291 -4.811 0.569 228 3HD2 LEU 27 3HD2 LEU 27 4.992 -4.942 2.182 229 H LEU 28 H LEU 28 -0.021 -4.761 3.435 230 HA LEU 28 HA LEU 28 -1.592 -7.160 2.779 231 1HB LEU 28 1HB LEU 28 -0.968 -5.933 5.468 232 2HB LEU 28 2HB LEU 28 -1.902 -7.394 5.210 233 HG LEU 28 HG LEU 28 0.454 -7.956 3.898 234 1HD1 LEU 28 1HD1 LEU 28 1.491 -5.930 4.802 235 2HD1 LEU 28 2HD1 LEU 28 2.253 -7.391 5.428 236 3HD1 LEU 28 3HD1 LEU 28 1.130 -6.480 6.438 237 1HD2 LEU 28 1HD2 LEU 28 0.910 -9.422 5.820 238 2HD2 LEU 28 2HD2 LEU 28 -0.778 -9.490 5.310 239 3HD2 LEU 28 3HD2 LEU 28 -0.327 -8.569 6.745 240 H GLY 29 H GLY 29 -3.789 -7.177 4.032 241 1HA GLY 29 1HA GLY 29 -5.567 -5.721 4.912 242 2HA GLY 29 2HA GLY 29 -5.054 -4.519 3.739 243 H GLU 30 H GLU 30 -7.503 -6.469 4.376 244 HA GLU 30 HA GLU 30 -7.928 -7.583 1.726 245 1HB GLU 30 1HB GLU 30 -9.952 -8.556 2.656 246 2HB GLU 30 2HB GLU 30 -8.589 -8.870 3.719 247 1HG GLU 30 1HG GLU 30 -9.585 -6.551 4.758 248 2HG GLU 30 2HG GLU 30 -11.046 -7.364 4.201 249 H GLU 31 H GLU 31 -9.328 -6.830 0.205 250 HA GLU 31 HA GLU 31 -10.362 -4.133 0.600 251 1HB GLU 31 1HB GLU 31 -10.044 -5.876 -1.841 252 2HB GLU 31 2HB GLU 31 -10.894 -4.338 -1.884 253 1HG GLU 31 1HG GLU 31 -8.911 -3.152 -1.251 254 2HG GLU 31 2HG GLU 31 -8.041 -4.663 -0.990 255 H ARG 32 H ARG 32 -12.468 -3.610 0.761 256 HA ARG 32 HA ARG 32 -14.377 -5.703 1.225 257 1HB ARG 32 1HB ARG 32 -14.094 -3.094 2.083 258 2HB ARG 32 2HB ARG 32 -15.464 -2.999 0.985 259 1HG ARG 32 1HG ARG 32 -16.142 -5.186 2.410 260 2HG ARG 32 2HG ARG 32 -15.235 -4.277 3.621 261 1HD ARG 32 1HD ARG 32 -16.700 -2.473 3.546 262 2HD ARG 32 2HD ARG 32 -17.340 -2.932 1.968 263 HE ARG 32 HE ARG 32 -18.173 -3.927 4.553 264 1HH1 ARG 32 1HH1 ARG 32 -18.226 -4.439 1.087 265 2HH1 ARG 32 2HH1 ARG 32 -19.616 -5.469 1.138 266 1HH2 ARG 32 1HH2 ARG 32 -20.003 -5.285 4.611 267 2HH2 ARG 32 2HH2 ARG 32 -20.626 -5.949 3.138 268 H ARG 33 H ARG 33 -16.564 -5.669 0.230 269 HA ARG 33 HA ARG 33 -16.402 -5.973 -2.572 270 1HB ARG 33 1HB ARG 33 -18.047 -7.028 -0.836 271 2HB ARG 33 2HB ARG 33 -19.022 -5.602 -1.158 272 1HG ARG 33 1HG ARG 33 -18.098 -6.923 -3.584 273 2HG ARG 33 2HG ARG 33 -19.093 -7.957 -2.560 274 1HD ARG 33 1HD ARG 33 -20.820 -6.970 -3.592 275 2HD ARG 33 2HD ARG 33 -20.495 -5.624 -2.501 276 HE ARG 33 HE ARG 33 -18.876 -5.177 -4.662 277 1HH1 ARG 33 1HH1 ARG 33 -22.322 -5.618 -4.209 278 2HH1 ARG 33 2HH1 ARG 33 -22.748 -4.625 -5.563 279 1HH2 ARG 33 1HH2 ARG 33 -19.446 -3.872 -6.441 280 2HH2 ARG 33 2HH2 ARG 33 -21.118 -3.634 -6.829 Start of MODEL 14 1 H TYR 1 H TYR 1 -12.834 15.379 -0.032 2 HA TYR 1 HA TYR 1 -11.989 13.407 0.836 3 1HB TYR 1 1HB TYR 1 -13.906 11.540 1.118 4 2HB TYR 1 2HB TYR 1 -13.358 12.550 2.448 5 HD1 TYR 1 HD1 TYR 1 -14.834 14.057 3.522 6 HD2 TYR 1 HD2 TYR 1 -16.035 12.142 -0.082 7 HE1 TYR 1 HE1 TYR 1 -17.131 14.857 3.871 8 HE2 TYR 1 HE2 TYR 1 -18.336 12.937 0.257 9 HH TYR 1 HH TYR 1 -19.633 13.777 2.844 10 H LYS 2 H LYS 2 -11.448 13.841 -1.438 11 HA LYS 2 HA LYS 2 -12.722 11.859 -3.201 12 1HB LYS 2 1HB LYS 2 -13.202 14.414 -3.629 13 2HB LYS 2 2HB LYS 2 -11.601 14.385 -4.352 14 1HG LYS 2 1HG LYS 2 -13.148 12.170 -5.316 15 2HG LYS 2 2HG LYS 2 -14.038 13.676 -5.536 16 1HD LYS 2 1HD LYS 2 -12.808 14.031 -7.359 17 2HD LYS 2 2HD LYS 2 -11.424 14.278 -6.293 18 1HE LYS 2 1HE LYS 2 -10.537 12.600 -7.518 19 2HE LYS 2 2HE LYS 2 -11.449 11.592 -6.397 20 1HZ LYS 2 1HZ LYS 2 -12.367 12.469 -9.084 21 2HZ LYS 2 2HZ LYS 2 -13.260 11.518 -8.007 22 3HZ LYS 2 3HZ LYS 2 -11.828 10.917 -8.677 23 H PHE 3 H PHE 3 -10.684 10.961 -1.860 24 HA PHE 3 HA PHE 3 -8.521 10.833 -3.822 25 1HB PHE 3 1HB PHE 3 -8.157 12.479 -1.746 26 2HB PHE 3 2HB PHE 3 -7.701 10.974 -0.961 27 HD1 PHE 3 HD1 PHE 3 -6.805 13.434 -3.505 28 HD2 PHE 3 HD2 PHE 3 -5.722 9.766 -1.655 29 HE1 PHE 3 HE1 PHE 3 -4.553 13.609 -4.477 30 HE2 PHE 3 HE2 PHE 3 -3.468 9.923 -2.619 31 HZ PHE 3 HZ PHE 3 -2.881 11.853 -4.039 32 H ALA 4 H ALA 4 -8.531 8.739 -4.353 33 HA ALA 4 HA ALA 4 -8.838 6.750 -2.232 34 1HB ALA 4 1HB ALA 4 -9.670 5.210 -3.951 35 2HB ALA 4 2HB ALA 4 -9.507 6.489 -5.154 36 3HB ALA 4 3HB ALA 4 -10.659 6.665 -3.831 37 H CYS 5 H CYS 5 -7.454 4.987 -2.138 38 HA CYS 5 HA CYS 5 -4.792 5.404 -2.941 39 1HB CYS 5 1HB CYS 5 -6.081 2.794 -2.119 40 2HB CYS 5 2HB CYS 5 -4.360 3.164 -2.091 41 HG CYS 5 HG CYS 5 -5.998 3.505 0.221 42 HA PRO 6 HA PRO 6 -4.601 3.790 -7.046 43 1HB PRO 6 1HB PRO 6 -2.022 2.528 -6.433 44 2HB PRO 6 2HB PRO 6 -2.385 3.855 -7.539 45 1HG PRO 6 1HG PRO 6 -1.048 4.232 -5.225 46 2HG PRO 6 2HG PRO 6 -2.128 5.459 -5.912 47 1HD PRO 6 1HD PRO 6 -2.617 3.546 -3.664 48 2HD PRO 6 2HD PRO 6 -3.097 5.247 -3.822 49 H GLU 7 H GLU 7 -4.280 1.717 -4.280 50 HA GLU 7 HA GLU 7 -4.595 -0.695 -5.890 51 1HB GLU 7 1HB GLU 7 -4.086 -0.380 -2.933 52 2HB GLU 7 2HB GLU 7 -4.126 -1.895 -3.808 53 1HG GLU 7 1HG GLU 7 -1.877 -1.526 -3.672 54 2HG GLU 7 2HG GLU 7 -2.241 -0.798 -5.234 55 H CYS 8 H CYS 8 -6.113 0.842 -3.009 56 HA CYS 8 HA CYS 8 -8.522 -0.750 -3.558 57 1HB CYS 8 1HB CYS 8 -9.233 -0.329 -1.303 58 2HB CYS 8 2HB CYS 8 -7.610 -0.950 -1.288 59 HG CYS 8 HG CYS 8 -8.116 2.091 -0.890 60 HA PRO 9 HA PRO 9 -10.973 2.702 -4.591 61 1HB PRO 9 1HB PRO 9 -13.401 1.804 -3.924 62 2HB PRO 9 2HB PRO 9 -12.444 1.019 -5.185 63 1HG PRO 9 1HG PRO 9 -12.904 0.180 -2.356 64 2HG PRO 9 2HG PRO 9 -12.790 -0.815 -3.818 65 1HD PRO 9 1HD PRO 9 -10.724 -0.392 -1.985 66 2HD PRO 9 2HD PRO 9 -10.520 -0.988 -3.635 67 H LYS 10 H LYS 10 -10.681 1.839 -1.271 68 HA LYS 10 HA LYS 10 -12.507 3.291 0.106 69 1HB LYS 10 1HB LYS 10 -9.777 2.386 0.612 70 2HB LYS 10 2HB LYS 10 -10.199 3.827 1.525 71 1HG LYS 10 1HG LYS 10 -12.002 1.436 1.490 72 2HG LYS 10 2HG LYS 10 -10.622 1.532 2.586 73 1HD LYS 10 1HD LYS 10 -12.091 2.531 3.969 74 2HD LYS 10 2HD LYS 10 -11.768 3.960 2.984 75 1HE LYS 10 1HE LYS 10 -13.692 3.338 1.546 76 2HE LYS 10 2HE LYS 10 -14.041 2.006 2.646 77 1HZ LYS 10 1HZ LYS 10 -15.416 3.910 3.150 78 2HZ LYS 10 2HZ LYS 10 -14.055 4.893 3.344 79 3HZ LYS 10 3HZ LYS 10 -14.345 3.627 4.429 80 H ARG 11 H ARG 11 -13.025 5.333 0.442 81 HA ARG 11 HA ARG 11 -11.431 7.416 -0.861 82 1HB ARG 11 1HB ARG 11 -13.445 8.829 -0.630 83 2HB ARG 11 2HB ARG 11 -13.765 7.353 -1.526 84 1HG ARG 11 1HG ARG 11 -14.303 6.846 1.214 85 2HG ARG 11 2HG ARG 11 -15.088 8.360 0.768 86 1HD ARG 11 1HD ARG 11 -16.708 6.815 0.226 87 2HD ARG 11 2HD ARG 11 -15.883 7.020 -1.317 88 HE ARG 11 HE ARG 11 -15.625 4.716 0.491 89 1HH1 ARG 11 1HH1 ARG 11 -15.080 6.166 -2.659 90 2HH1 ARG 11 2HH1 ARG 11 -14.598 4.674 -3.390 91 1HH2 ARG 11 1HH2 ARG 11 -14.983 2.765 -0.487 92 2HH2 ARG 11 2HH2 ARG 11 -14.543 2.748 -2.162 93 H PHE 12 H PHE 12 -10.117 8.603 0.329 94 HA PHE 12 HA PHE 12 -10.530 8.742 3.230 95 1HB PHE 12 1HB PHE 12 -8.120 9.540 1.587 96 2HB PHE 12 2HB PHE 12 -8.211 9.554 3.337 97 HD1 PHE 12 HD1 PHE 12 -7.005 7.894 4.321 98 HD2 PHE 12 HD2 PHE 12 -8.982 7.048 0.646 99 HE1 PHE 12 HE1 PHE 12 -6.135 5.596 4.385 100 HE2 PHE 12 HE2 PHE 12 -8.120 4.745 0.710 101 HZ PHE 12 HZ PHE 12 -6.684 4.011 2.578 102 H MET 13 H MET 13 -9.399 11.021 4.012 103 HA MET 13 HA MET 13 -11.163 13.058 2.872 104 1HB MET 13 1HB MET 13 -9.816 12.688 5.512 105 2HB MET 13 2HB MET 13 -10.232 14.318 4.999 106 1HG MET 13 1HG MET 13 -12.054 13.643 6.264 107 2HG MET 13 2HG MET 13 -12.581 13.401 4.601 108 1HE MET 13 1HE MET 13 -14.290 10.234 5.137 109 2HE MET 13 2HE MET 13 -13.459 10.888 3.725 110 3HE MET 13 3HE MET 13 -14.359 11.963 4.796 111 H ARG 14 H ARG 14 -7.739 12.389 3.398 112 HA ARG 14 HA ARG 14 -7.089 14.672 1.664 113 1HB ARG 14 1HB ARG 14 -5.686 14.023 4.266 114 2HB ARG 14 2HB ARG 14 -5.150 15.226 3.104 115 1HG ARG 14 1HG ARG 14 -6.254 16.590 4.533 116 2HG ARG 14 2HG ARG 14 -7.609 16.148 3.493 117 1HD ARG 14 1HD ARG 14 -8.675 15.250 5.222 118 2HD ARG 14 2HD ARG 14 -7.323 14.164 5.519 119 HE ARG 14 HE ARG 14 -6.500 15.643 7.129 120 1HH1 ARG 14 1HH1 ARG 14 -9.419 16.894 5.643 121 2HH1 ARG 14 2HH1 ARG 14 -9.689 18.069 6.883 122 1HH2 ARG 14 1HH2 ARG 14 -6.865 17.199 8.754 123 2HH2 ARG 14 2HH2 ARG 14 -8.242 18.245 8.645 124 H SER 15 H SER 15 -4.979 14.525 0.648 125 HA SER 15 HA SER 15 -4.445 12.023 -0.477 126 1HB SER 15 1HB SER 15 -3.774 14.065 -1.599 127 2HB SER 15 2HB SER 15 -2.680 14.478 -0.279 128 HG SER 15 HG SER 15 -1.769 13.432 -2.245 129 H ASP 16 H ASP 16 -2.808 13.712 2.197 130 HA ASP 16 HA ASP 16 -0.765 11.813 2.589 131 1HB ASP 16 1HB ASP 16 -0.647 12.797 4.926 132 2HB ASP 16 2HB ASP 16 -0.449 13.930 3.595 133 H HIS 17 H HIS 17 -4.091 11.952 3.748 134 HA HIS 17 HA HIS 17 -4.011 10.050 5.778 135 1HB HIS 17 1HB HIS 17 -6.139 10.880 3.831 136 2HB HIS 17 2HB HIS 17 -6.423 9.511 4.895 137 HD1 HIS 17 HD1 HIS 17 -8.329 10.885 6.044 138 HD2 HIS 17 HD2 HIS 17 -4.525 12.507 6.447 139 HE1 HIS 17 HE1 HIS 17 -8.523 12.611 7.862 140 HE2 HIS 17 HE2 HIS 17 -6.206 13.570 8.100 141 H LEU 18 H LEU 18 -3.899 9.666 2.305 142 HA LEU 18 HA LEU 18 -4.176 6.772 2.432 143 1HB LEU 18 1HB LEU 18 -3.562 8.591 0.115 144 2HB LEU 18 2HB LEU 18 -3.846 6.869 -0.002 145 HG LEU 18 HG LEU 18 -6.152 7.381 1.009 146 1HD1 LEU 18 1HD1 LEU 18 -6.825 9.752 0.128 147 2HD1 LEU 18 2HD1 LEU 18 -5.115 10.102 0.378 148 3HD1 LEU 18 3HD1 LEU 18 -6.109 9.563 1.729 149 1HD2 LEU 18 1HD2 LEU 18 -6.786 8.324 -1.392 150 2HD2 LEU 18 2HD2 LEU 18 -6.291 6.653 -1.129 151 3HD2 LEU 18 3HD2 LEU 18 -5.124 7.837 -1.721 152 H SER 19 H SER 19 -1.784 9.163 1.350 153 HA SER 19 HA SER 19 0.291 7.659 0.578 154 1HB SER 19 1HB SER 19 0.487 10.056 0.594 155 2HB SER 19 2HB SER 19 0.408 10.109 2.355 156 HG SER 19 HG SER 19 2.546 10.284 1.742 157 H LYS 20 H LYS 20 -0.583 8.176 3.978 158 HA LYS 20 HA LYS 20 1.623 6.573 4.936 159 1HB LYS 20 1HB LYS 20 -0.768 7.801 6.311 160 2HB LYS 20 2HB LYS 20 0.425 6.826 7.156 161 1HG LYS 20 1HG LYS 20 1.927 8.484 7.206 162 2HG LYS 20 2HG LYS 20 1.563 9.000 5.558 163 1HD LYS 20 1HD LYS 20 -0.424 10.161 6.338 164 2HD LYS 20 2HD LYS 20 -0.135 9.591 7.983 165 1HE LYS 20 1HE LYS 20 1.946 10.841 8.074 166 2HE LYS 20 2HE LYS 20 1.728 11.362 6.404 167 1HZ LYS 20 1HZ LYS 20 -0.252 12.563 7.059 168 2HZ LYS 20 2HZ LYS 20 1.066 13.074 7.987 169 3HZ LYS 20 3HZ LYS 20 -0.086 12.034 8.658 170 H HIS 21 H HIS 21 -1.776 6.125 4.198 171 HA HIS 21 HA HIS 21 -1.944 3.527 5.435 172 1HB HIS 21 1HB HIS 21 -4.020 4.497 5.483 173 2HB HIS 21 2HB HIS 21 -3.787 5.332 3.955 174 HD1 HIS 21 HD1 HIS 21 -5.875 2.838 5.306 175 HD2 HIS 21 HD2 HIS 21 -3.729 3.167 1.773 176 HE1 HIS 21 HE1 HIS 21 -6.988 1.277 3.652 177 H ILE 22 H ILE 22 -1.442 4.756 2.139 178 HA ILE 22 HA ILE 22 -1.847 2.317 0.815 179 HB ILE 22 HB ILE 22 -0.216 3.327 -0.937 180 1HG1 ILE 22 1HG1 ILE 22 -0.844 6.012 -0.263 181 2HG1 ILE 22 2HG1 ILE 22 -0.070 5.265 1.133 182 1HG2 ILE 22 1HG2 ILE 22 -2.191 5.062 -1.438 183 2HG2 ILE 22 2HG2 ILE 22 -2.990 4.055 -0.231 184 3HG2 ILE 22 3HG2 ILE 22 -2.347 3.325 -1.702 185 1HD1 ILE 22 1HD1 ILE 22 1.465 6.417 -0.479 186 2HD1 ILE 22 2HD1 ILE 22 1.081 5.140 -1.634 187 3HD1 ILE 22 3HD1 ILE 22 1.871 4.741 -0.109 188 H THR 23 H THR 23 1.174 3.739 1.993 189 HA THR 23 HA THR 23 2.930 1.843 1.066 190 HB THR 23 HB THR 23 3.038 3.223 3.758 191 HG1 THR 23 HG1 THR 23 3.150 4.882 2.462 192 1HG2 THR 23 1HG2 THR 23 4.713 1.551 3.788 193 2HG2 THR 23 2HG2 THR 23 5.514 3.078 3.416 194 3HG2 THR 23 3HG2 THR 23 5.198 1.914 2.131 195 H LEU 24 H LEU 24 0.710 1.524 3.767 196 HA LEU 24 HA LEU 24 1.823 -1.105 4.444 197 1HB LEU 24 1HB LEU 24 0.237 -1.034 6.349 198 2HB LEU 24 2HB LEU 24 1.373 0.306 6.341 199 HG LEU 24 HG LEU 24 -0.685 1.366 4.955 200 1HD1 LEU 24 1HD1 LEU 24 -2.311 0.323 7.120 201 2HD1 LEU 24 2HD1 LEU 24 -1.829 -0.914 5.958 202 3HD1 LEU 24 3HD1 LEU 24 -2.688 0.528 5.408 203 1HD2 LEU 24 1HD2 LEU 24 -1.115 2.706 6.867 204 2HD2 LEU 24 2HD2 LEU 24 0.602 2.301 6.889 205 3HD2 LEU 24 3HD2 LEU 24 -0.519 1.452 7.955 206 H HIS 25 H HIS 25 -1.179 0.419 3.329 207 HA HIS 25 HA HIS 25 -2.671 -1.984 3.234 208 1HB HIS 25 1HB HIS 25 -4.336 -0.515 3.002 209 2HB HIS 25 2HB HIS 25 -3.196 0.790 2.766 210 HD1 HIS 25 HD1 HIS 25 -5.021 -1.827 0.692 211 HD2 HIS 25 HD2 HIS 25 -3.354 1.968 0.357 212 HE1 HIS 25 HE1 HIS 25 -5.665 -0.961 -1.593 213 H GLU 26 H GLU 26 -0.444 -0.449 1.022 214 HA GLU 26 HA GLU 26 -1.218 -2.068 -1.232 215 1HB GLU 26 1HB GLU 26 0.542 -1.048 -2.412 216 2HB GLU 26 2HB GLU 26 -0.029 0.207 -1.323 217 1HG GLU 26 1HG GLU 26 1.833 -0.453 0.236 218 2HG GLU 26 2HG GLU 26 2.455 -1.464 -1.066 219 H LEU 27 H LEU 27 0.654 -2.489 1.618 220 HA LEU 27 HA LEU 27 2.331 -4.602 0.548 221 1HB LEU 27 1HB LEU 27 1.973 -3.274 3.189 222 2HB LEU 27 2HB LEU 27 2.657 -4.887 3.175 223 1HD1 LEU 27 1HD1 LEU 27 4.664 -1.769 1.137 224 2HD1 LEU 27 2HD1 LEU 27 2.915 -1.974 1.047 225 3HD1 LEU 27 3HD1 LEU 27 3.979 -3.082 0.180 226 1HD2 LEU 27 1HD2 LEU 27 4.866 -3.357 4.207 227 2HD2 LEU 27 2HD2 LEU 27 3.621 -2.126 3.990 228 3HD2 LEU 27 3HD2 LEU 27 5.187 -1.945 3.200 229 H LEU 28 H LEU 28 -0.362 -4.404 2.884 230 HA LEU 28 HA LEU 28 -0.719 -7.310 2.655 231 1HB LEU 28 1HB LEU 28 -1.999 -5.438 4.643 232 2HB LEU 28 2HB LEU 28 -2.007 -7.190 4.689 233 HG LEU 28 HG LEU 28 0.525 -5.569 4.906 234 1HD1 LEU 28 1HD1 LEU 28 -1.169 -6.668 7.145 235 2HD1 LEU 28 2HD1 LEU 28 -1.004 -4.963 6.726 236 3HD1 LEU 28 3HD1 LEU 28 0.394 -5.867 7.309 237 1HD2 LEU 28 1HD2 LEU 28 0.864 -7.868 4.246 238 2HD2 LEU 28 2HD2 LEU 28 -0.164 -8.431 5.565 239 3HD2 LEU 28 3HD2 LEU 28 1.379 -7.653 5.919 240 H GLY 29 H GLY 29 -2.804 -4.412 2.930 241 1HA GLY 29 1HA GLY 29 -4.552 -3.825 1.473 242 2HA GLY 29 2HA GLY 29 -4.463 -5.424 0.751 243 H GLU 30 H GLU 30 -5.270 -3.860 3.851 244 HA GLU 30 HA GLU 30 -7.439 -5.832 4.168 245 1HB GLU 30 1HB GLU 30 -5.382 -5.579 5.863 246 2HB GLU 30 2HB GLU 30 -6.432 -4.339 6.534 247 1HG GLU 30 1HG GLU 30 -7.063 -6.167 7.753 248 2HG GLU 30 2HG GLU 30 -8.240 -6.212 6.440 249 H GLU 31 H GLU 31 -9.425 -5.053 4.032 250 HA GLU 31 HA GLU 31 -9.841 -2.161 4.360 251 1HB GLU 31 1HB GLU 31 -11.611 -4.196 2.989 252 2HB GLU 31 2HB GLU 31 -11.872 -2.457 3.032 253 1HG GLU 31 1HG GLU 31 -9.495 -3.801 1.764 254 2HG GLU 31 2HG GLU 31 -10.936 -3.275 0.896 255 H ARG 32 H ARG 32 -10.848 -1.460 6.125 256 HA ARG 32 HA ARG 32 -11.898 -3.257 8.069 257 1HB ARG 32 1HB ARG 32 -10.805 -0.971 8.464 258 2HB ARG 32 2HB ARG 32 -12.365 -0.281 8.037 259 1HG ARG 32 1HG ARG 32 -13.387 -1.060 9.940 260 2HG ARG 32 2HG ARG 32 -12.239 -2.385 10.143 261 1HD ARG 32 1HD ARG 32 -11.956 -0.629 11.845 262 2HD ARG 32 2HD ARG 32 -10.519 -0.838 10.846 263 HE ARG 32 HE ARG 32 -10.795 1.292 10.049 264 1HH1 ARG 32 1HH1 ARG 32 -13.732 0.330 11.696 265 2HH1 ARG 32 2HH1 ARG 32 -14.440 1.906 11.615 266 1HH2 ARG 32 1HH2 ARG 32 -11.734 3.365 9.940 267 2HH2 ARG 32 2HH2 ARG 32 -13.305 3.632 10.618 268 H ARG 33 H ARG 33 -13.697 -4.358 7.579 269 HA ARG 33 HA ARG 33 -16.175 -2.905 7.303 270 1HB ARG 33 1HB ARG 33 -15.334 -3.082 4.961 271 2HB ARG 33 2HB ARG 33 -15.363 -4.832 5.119 272 1HG ARG 33 1HG ARG 33 -17.764 -4.797 5.429 273 2HG ARG 33 2HG ARG 33 -17.765 -3.033 5.374 274 1HD ARG 33 1HD ARG 33 -18.442 -3.824 3.228 275 2HD ARG 33 2HD ARG 33 -16.807 -3.183 3.072 276 HE ARG 33 HE ARG 33 -16.870 -6.009 3.568 277 1HH1 ARG 33 1HH1 ARG 33 -17.075 -3.558 1.076 278 2HH1 ARG 33 2HH1 ARG 33 -16.550 -4.622 -0.185 279 1HH2 ARG 33 1HH2 ARG 33 -16.176 -7.405 1.906 280 2HH2 ARG 33 2HH2 ARG 33 -16.039 -6.807 0.286 Start of MODEL 15 1 H TYR 1 H TYR 1 -13.941 12.934 3.202 2 HA TYR 1 HA TYR 1 -12.428 11.877 1.771 3 1HB TYR 1 1HB TYR 1 -14.879 10.860 0.507 4 2HB TYR 1 2HB TYR 1 -13.717 10.031 1.530 5 HD1 TYR 1 HD1 TYR 1 -14.003 10.022 3.978 6 HD2 TYR 1 HD2 TYR 1 -16.885 11.824 1.420 7 HE1 TYR 1 HE1 TYR 1 -15.627 10.024 5.820 8 HE2 TYR 1 HE2 TYR 1 -18.518 11.831 3.256 9 HH TYR 1 HH TYR 1 -18.586 10.111 5.665 10 H LYS 2 H LYS 2 -11.228 12.408 0.067 11 HA LYS 2 HA LYS 2 -12.456 12.681 -2.535 12 1HB LYS 2 1HB LYS 2 -12.314 14.995 -1.230 13 2HB LYS 2 2HB LYS 2 -10.663 14.954 -1.833 14 1HG LYS 2 1HG LYS 2 -12.278 14.287 -4.019 15 2HG LYS 2 2HG LYS 2 -13.092 15.626 -3.206 16 1HD LYS 2 1HD LYS 2 -10.151 15.787 -3.681 17 2HD LYS 2 2HD LYS 2 -11.252 16.072 -5.029 18 1HE LYS 2 1HE LYS 2 -11.762 17.474 -2.452 19 2HE LYS 2 2HE LYS 2 -10.437 18.041 -3.468 20 1HZ LYS 2 1HZ LYS 2 -11.990 18.324 -5.289 21 2HZ LYS 2 2HZ LYS 2 -12.503 19.210 -3.943 22 3HZ LYS 2 3HZ LYS 2 -13.264 17.751 -4.335 23 H PHE 3 H PHE 3 -10.640 10.780 -1.399 24 HA PHE 3 HA PHE 3 -8.609 10.859 -3.432 25 1HB PHE 3 1HB PHE 3 -7.845 12.145 -1.198 26 2HB PHE 3 2HB PHE 3 -7.413 10.503 -0.737 27 HD1 PHE 3 HD1 PHE 3 -7.073 12.771 -3.688 28 HD2 PHE 3 HD2 PHE 3 -5.270 9.827 -1.201 29 HE1 PHE 3 HE1 PHE 3 -4.985 12.966 -4.972 30 HE2 PHE 3 HE2 PHE 3 -3.182 10.012 -2.479 31 HZ PHE 3 HZ PHE 3 -3.035 11.585 -4.369 32 H ALA 4 H ALA 4 -8.259 8.855 -4.131 33 HA ALA 4 HA ALA 4 -8.890 6.621 -2.353 34 1HB ALA 4 1HB ALA 4 -10.572 6.840 -4.097 35 2HB ALA 4 2HB ALA 4 -9.636 5.360 -4.313 36 3HB ALA 4 3HB ALA 4 -9.313 6.764 -5.330 37 H CYS 5 H CYS 5 -7.422 5.017 -2.142 38 HA CYS 5 HA CYS 5 -4.751 5.407 -2.863 39 1HB CYS 5 1HB CYS 5 -6.053 2.759 -2.201 40 2HB CYS 5 2HB CYS 5 -4.351 3.169 -2.030 41 HG CYS 5 HG CYS 5 -6.357 3.519 0.089 42 HA PRO 6 HA PRO 6 -4.368 3.910 -7.003 43 1HB PRO 6 1HB PRO 6 -1.873 2.540 -6.268 44 2HB PRO 6 2HB PRO 6 -2.124 3.892 -7.374 45 1HG PRO 6 1HG PRO 6 -0.915 4.203 -4.988 46 2HG PRO 6 2HG PRO 6 -1.926 5.467 -5.709 47 1HD PRO 6 1HD PRO 6 -2.581 3.528 -3.526 48 2HD PRO 6 2HD PRO 6 -3.011 5.244 -3.677 49 H GLU 7 H GLU 7 -4.111 1.710 -4.299 50 HA GLU 7 HA GLU 7 -4.494 -0.627 -5.995 51 1HB GLU 7 1HB GLU 7 -4.065 -0.391 -3.015 52 2HB GLU 7 2HB GLU 7 -4.178 -1.898 -3.902 53 1HG GLU 7 1HG GLU 7 -1.917 -1.686 -3.742 54 2HG GLU 7 2HG GLU 7 -2.198 -0.872 -5.280 55 H CYS 8 H CYS 8 -6.039 0.794 -3.069 56 HA CYS 8 HA CYS 8 -8.511 -0.601 -3.834 57 1HB CYS 8 1HB CYS 8 -9.262 -0.399 -1.571 58 2HB CYS 8 2HB CYS 8 -7.662 -1.077 -1.570 59 HG CYS 8 HG CYS 8 -7.621 0.677 0.275 60 HA PRO 9 HA PRO 9 -10.731 3.089 -4.539 61 1HB PRO 9 1HB PRO 9 -13.222 2.234 -4.104 62 2HB PRO 9 2HB PRO 9 -12.231 1.538 -5.392 63 1HG PRO 9 1HG PRO 9 -12.868 0.438 -2.687 64 2HG PRO 9 2HG PRO 9 -12.741 -0.407 -4.239 65 1HD PRO 9 1HD PRO 9 -10.737 -0.285 -2.294 66 2HD PRO 9 2HD PRO 9 -10.492 -0.716 -3.991 67 H LYS 10 H LYS 10 -10.212 2.106 -1.406 68 HA LYS 10 HA LYS 10 -12.130 3.232 0.191 69 1HB LYS 10 1HB LYS 10 -9.176 2.882 0.524 70 2HB LYS 10 2HB LYS 10 -10.099 3.733 1.754 71 1HG LYS 10 1HG LYS 10 -11.615 1.685 1.796 72 2HG LYS 10 2HG LYS 10 -10.338 0.874 0.887 73 1HD LYS 10 1HD LYS 10 -8.774 1.176 2.644 74 2HD LYS 10 2HD LYS 10 -9.838 2.300 3.491 75 1HE LYS 10 1HE LYS 10 -10.650 -0.541 2.968 76 2HE LYS 10 2HE LYS 10 -9.669 -0.109 4.367 77 1HZ LYS 10 1HZ LYS 10 -11.430 1.458 5.020 78 2HZ LYS 10 2HZ LYS 10 -11.973 -0.142 4.979 79 3HZ LYS 10 3HZ LYS 10 -12.381 0.919 3.728 80 H ARG 11 H ARG 11 -12.818 5.181 0.663 81 HA ARG 11 HA ARG 11 -11.373 7.502 -0.409 82 1HB ARG 11 1HB ARG 11 -13.571 8.699 0.009 83 2HB ARG 11 2HB ARG 11 -13.596 7.465 -1.242 84 1HG ARG 11 1HG ARG 11 -15.254 6.419 -0.220 85 2HG ARG 11 2HG ARG 11 -14.292 6.261 1.250 86 1HD ARG 11 1HD ARG 11 -15.038 8.389 2.045 87 2HD ARG 11 2HD ARG 11 -15.830 8.743 0.511 88 HE ARG 11 HE ARG 11 -16.835 7.106 2.658 89 1HH1 ARG 11 1HH1 ARG 11 -17.082 7.833 -0.762 90 2HH1 ARG 11 2HH1 ARG 11 -18.697 7.226 -0.897 91 1HH2 ARG 11 1HH2 ARG 11 -18.963 6.311 2.468 92 2HH2 ARG 11 2HH2 ARG 11 -19.765 6.365 0.935 93 H PHE 12 H PHE 12 -10.158 8.591 0.993 94 HA PHE 12 HA PHE 12 -10.759 8.379 3.852 95 1HB PHE 12 1HB PHE 12 -8.274 9.439 2.483 96 2HB PHE 12 2HB PHE 12 -8.481 9.238 4.215 97 HD1 PHE 12 HD1 PHE 12 -7.278 7.491 5.061 98 HD2 PHE 12 HD2 PHE 12 -9.014 7.078 1.196 99 HE1 PHE 12 HE1 PHE 12 -6.358 5.216 4.891 100 HE2 PHE 12 HE2 PHE 12 -8.102 4.804 1.024 101 HZ PHE 12 HZ PHE 12 -6.766 3.865 2.869 102 H MET 13 H MET 13 -8.926 11.115 2.717 103 HA MET 13 HA MET 13 -11.125 12.948 2.643 104 1HB MET 13 1HB MET 13 -9.982 12.371 5.173 105 2HB MET 13 2HB MET 13 -9.432 13.978 4.718 106 1HG MET 13 1HG MET 13 -11.786 14.621 4.317 107 2HG MET 13 2HG MET 13 -12.284 13.033 4.898 108 1HE MET 13 1HE MET 13 -13.305 13.044 7.423 109 2HE MET 13 2HE MET 13 -11.992 13.107 8.599 110 3HE MET 13 3HE MET 13 -11.832 12.111 7.152 111 H ARG 14 H ARG 14 -7.627 12.690 3.239 112 HA ARG 14 HA ARG 14 -7.184 14.739 1.165 113 1HB ARG 14 1HB ARG 14 -5.761 14.367 3.801 114 2HB ARG 14 2HB ARG 14 -5.103 15.338 2.493 115 1HG ARG 14 1HG ARG 14 -6.252 17.071 3.243 116 2HG ARG 14 2HG ARG 14 -7.750 16.210 2.889 117 1HD ARG 14 1HD ARG 14 -8.174 15.942 5.055 118 2HD ARG 14 2HD ARG 14 -6.590 15.220 5.323 119 HE ARG 14 HE ARG 14 -7.364 17.965 5.801 120 1HH1 ARG 14 1HH1 ARG 14 -4.701 15.720 5.418 121 2HH1 ARG 14 2HH1 ARG 14 -3.569 16.733 6.247 122 1HH2 ARG 14 1HH2 ARG 14 -5.867 19.291 6.893 123 2HH2 ARG 14 2HH2 ARG 14 -4.230 18.760 7.085 124 H SER 15 H SER 15 -4.737 14.646 0.477 125 HA SER 15 HA SER 15 -4.325 12.124 -0.727 126 1HB SER 15 1HB SER 15 -2.112 13.125 -1.419 127 2HB SER 15 2HB SER 15 -3.528 14.067 -1.872 128 HG SER 15 HG SER 15 -2.892 15.624 -0.598 129 H ASP 16 H ASP 16 -2.731 13.750 2.000 130 HA ASP 16 HA ASP 16 -0.779 11.763 2.458 131 1HB ASP 16 1HB ASP 16 -0.563 12.805 4.718 132 2HB ASP 16 2HB ASP 16 -0.460 13.954 3.389 133 H HIS 17 H HIS 17 -4.122 12.073 3.510 134 HA HIS 17 HA HIS 17 -4.202 10.286 5.629 135 1HB HIS 17 1HB HIS 17 -6.208 11.024 3.519 136 2HB HIS 17 2HB HIS 17 -6.585 9.776 4.700 137 HD1 HIS 17 HD1 HIS 17 -8.400 11.144 5.864 138 HD2 HIS 17 HD2 HIS 17 -4.697 13.022 5.797 139 HE1 HIS 17 HE1 HIS 17 -8.606 13.094 7.439 140 HE2 HIS 17 HE2 HIS 17 -6.376 14.260 7.323 141 H LEU 18 H LEU 18 -4.061 9.659 2.178 142 HA LEU 18 HA LEU 18 -4.348 6.781 2.552 143 1HB LEU 18 1HB LEU 18 -3.876 8.429 0.081 144 2HB LEU 18 2HB LEU 18 -4.085 6.695 0.090 145 HG LEU 18 HG LEU 18 -6.380 6.978 0.918 146 1HD1 LEU 18 1HD1 LEU 18 -6.340 9.001 2.124 147 2HD1 LEU 18 2HD1 LEU 18 -7.338 9.320 0.705 148 3HD1 LEU 18 3HD1 LEU 18 -5.670 9.891 0.757 149 1HD2 LEU 18 1HD2 LEU 18 -6.935 6.954 -1.220 150 2HD2 LEU 18 2HD2 LEU 18 -5.336 7.581 -1.623 151 3HD2 LEU 18 3HD2 LEU 18 -6.672 8.693 -1.330 152 H SER 19 H SER 19 -1.970 9.137 1.387 153 HA SER 19 HA SER 19 0.097 7.622 0.558 154 1HB SER 19 1HB SER 19 0.255 10.036 0.584 155 2HB SER 19 2HB SER 19 0.274 10.061 2.347 156 HG SER 19 HG SER 19 2.288 9.329 0.544 157 H LYS 20 H LYS 20 -0.775 8.104 3.960 158 HA LYS 20 HA LYS 20 1.470 6.541 4.900 159 1HB LYS 20 1HB LYS 20 0.422 8.461 6.179 160 2HB LYS 20 2HB LYS 20 -0.952 7.407 6.484 161 1HG LYS 20 1HG LYS 20 0.337 5.936 7.798 162 2HG LYS 20 2HG LYS 20 1.853 6.652 7.247 163 1HD LYS 20 1HD LYS 20 1.299 8.730 8.407 164 2HD LYS 20 2HD LYS 20 -0.232 8.032 8.941 165 1HE LYS 20 1HE LYS 20 2.349 6.657 9.576 166 2HE LYS 20 2HE LYS 20 1.823 8.035 10.542 167 1HZ LYS 20 1HZ LYS 20 0.272 5.539 10.096 168 2HZ LYS 20 2HZ LYS 20 -0.241 6.862 11.017 169 3HZ LYS 20 3HZ LYS 20 1.095 5.953 11.515 170 H HIS 21 H HIS 21 -1.918 6.031 4.155 171 HA HIS 21 HA HIS 21 -2.027 3.435 5.408 172 1HB HIS 21 1HB HIS 21 -4.125 4.354 5.469 173 2HB HIS 21 2HB HIS 21 -3.923 5.190 3.937 174 HD1 HIS 21 HD1 HIS 21 -5.871 2.574 5.333 175 HD2 HIS 21 HD2 HIS 21 -3.878 3.091 1.735 176 HE1 HIS 21 HE1 HIS 21 -6.975 1.008 3.680 177 H ILE 22 H ILE 22 -1.456 4.670 2.148 178 HA ILE 22 HA ILE 22 -1.845 2.231 0.793 179 HB ILE 22 HB ILE 22 -0.181 3.265 -0.914 180 1HG1 ILE 22 1HG1 ILE 22 -0.866 5.936 -0.213 181 2HG1 ILE 22 2HG1 ILE 22 -0.088 5.179 1.169 182 1HG2 ILE 22 1HG2 ILE 22 -2.060 4.811 -1.699 183 2HG2 ILE 22 2HG2 ILE 22 -2.937 4.262 -0.271 184 3HG2 ILE 22 3HG2 ILE 22 -2.443 3.101 -1.501 185 1HD1 ILE 22 1HD1 ILE 22 1.046 5.291 -1.610 186 2HD1 ILE 22 2HD1 ILE 22 1.832 4.603 -0.189 187 3HD1 ILE 22 3HD1 ILE 22 1.510 6.336 -0.267 188 H THR 23 H THR 23 1.128 3.665 2.069 189 HA THR 23 HA THR 23 2.908 1.770 1.144 190 HB THR 23 HB THR 23 3.021 3.211 3.805 191 HG1 THR 23 HG1 THR 23 3.098 4.840 2.465 192 1HG2 THR 23 1HG2 THR 23 5.160 1.848 2.200 193 2HG2 THR 23 2HG2 THR 23 4.720 1.586 3.888 194 3HG2 THR 23 3HG2 THR 23 5.508 3.089 3.404 195 H LEU 24 H LEU 24 0.554 1.396 3.664 196 HA LEU 24 HA LEU 24 1.744 -1.177 4.459 197 1HB LEU 24 1HB LEU 24 0.138 -1.102 6.346 198 2HB LEU 24 2HB LEU 24 1.257 0.254 6.338 199 HG LEU 24 HG LEU 24 -0.805 1.250 4.901 200 1HD1 LEU 24 1HD1 LEU 24 -1.931 -1.008 5.939 201 2HD1 LEU 24 2HD1 LEU 24 -2.807 0.425 5.390 202 3HD1 LEU 24 3HD1 LEU 24 -2.409 0.229 7.101 203 1HD2 LEU 24 1HD2 LEU 24 0.437 2.307 6.768 204 2HD2 LEU 24 2HD2 LEU 24 -0.577 1.412 7.899 205 3HD2 LEU 24 3HD2 LEU 24 -1.300 2.606 6.821 206 H HIS 25 H HIS 25 -1.270 0.320 3.327 207 HA HIS 25 HA HIS 25 -2.725 -2.100 3.214 208 1HB HIS 25 1HB HIS 25 -4.420 -0.680 2.953 209 2HB HIS 25 2HB HIS 25 -3.301 0.653 2.793 210 HD1 HIS 25 HD1 HIS 25 -5.071 -1.900 0.602 211 HD2 HIS 25 HD2 HIS 25 -3.362 1.885 0.396 212 HE1 HIS 25 HE1 HIS 25 -5.659 -0.972 -1.674 213 H GLU 26 H GLU 26 -0.493 -0.534 1.025 214 HA GLU 26 HA GLU 26 -1.252 -2.020 -1.287 215 1HB GLU 26 1HB GLU 26 0.727 -1.218 -2.308 216 2HB GLU 26 2HB GLU 26 0.179 0.083 -1.262 217 1HG GLU 26 1HG GLU 26 2.204 0.141 -0.381 218 2HG GLU 26 2HG GLU 26 1.906 -1.453 0.306 219 H LEU 27 H LEU 27 0.439 -2.763 1.628 220 HA LEU 27 HA LEU 27 1.651 -5.176 0.465 221 1HB LEU 27 1HB LEU 27 1.948 -3.726 3.069 222 2HB LEU 27 2HB LEU 27 2.403 -5.417 2.964 223 1HD1 LEU 27 1HD1 LEU 27 4.348 -2.146 2.352 224 2HD1 LEU 27 2HD1 LEU 27 2.711 -2.192 1.697 225 3HD1 LEU 27 3HD1 LEU 27 4.098 -2.408 0.626 226 1HD2 LEU 27 1HD2 LEU 27 4.331 -4.867 3.729 227 2HD2 LEU 27 2HD2 LEU 27 5.432 -3.716 2.973 228 3HD2 LEU 27 3HD2 LEU 27 5.311 -5.360 2.348 229 H LEU 28 H LEU 28 0.056 -4.664 3.606 230 HA LEU 28 HA LEU 28 -1.435 -7.165 3.185 231 1HB LEU 28 1HB LEU 28 -0.840 -5.698 5.759 232 2HB LEU 28 2HB LEU 28 -1.662 -7.240 5.622 233 HG LEU 28 HG LEU 28 1.142 -6.898 4.603 234 1HD1 LEU 28 1HD1 LEU 28 1.146 -6.145 6.926 235 2HD1 LEU 28 2HD1 LEU 28 1.969 -7.694 6.753 236 3HD1 LEU 28 3HD1 LEU 28 0.336 -7.632 7.414 237 1HD2 LEU 28 1HD2 LEU 28 -0.443 -9.267 5.593 238 2HD2 LEU 28 2HD2 LEU 28 1.234 -9.313 5.046 239 3HD2 LEU 28 3HD2 LEU 28 -0.051 -8.896 3.913 240 H GLY 29 H GLY 29 -3.569 -7.139 4.590 241 1HA GLY 29 1HA GLY 29 -5.275 -5.183 3.395 242 2HA GLY 29 2HA GLY 29 -5.754 -6.408 4.561 243 H GLU 30 H GLU 30 -5.646 -5.943 6.791 244 HA GLU 30 HA GLU 30 -4.739 -3.403 7.747 245 1HB GLU 30 1HB GLU 30 -7.209 -3.255 6.633 246 2HB GLU 30 2HB GLU 30 -7.633 -3.673 8.287 247 1HG GLU 30 1HG GLU 30 -5.755 -1.421 7.672 248 2HG GLU 30 2HG GLU 30 -7.504 -1.200 7.656 249 H GLU 31 H GLU 31 -3.644 -4.360 9.377 250 HA GLU 31 HA GLU 31 -5.120 -6.158 11.172 251 1HB GLU 31 1HB GLU 31 -2.732 -6.608 10.017 252 2HB GLU 31 2HB GLU 31 -2.189 -5.814 11.487 253 1HG GLU 31 1HG GLU 31 -3.760 -8.356 11.218 254 2HG GLU 31 2HG GLU 31 -2.165 -8.122 11.932 255 H ARG 32 H ARG 32 -6.225 -4.449 12.233 256 HA ARG 32 HA ARG 32 -4.560 -2.671 13.874 257 1HB ARG 32 1HB ARG 32 -6.690 -1.431 14.286 258 2HB ARG 32 2HB ARG 32 -6.186 -1.460 12.603 259 1HG ARG 32 1HG ARG 32 -7.934 -2.781 11.955 260 2HG ARG 32 2HG ARG 32 -8.091 -3.543 13.537 261 1HD ARG 32 1HD ARG 32 -9.975 -2.040 12.989 262 2HD ARG 32 2HD ARG 32 -9.110 -1.560 14.447 263 HE ARG 32 HE ARG 32 -9.072 -0.184 11.858 264 1HH1 ARG 32 1HH1 ARG 32 -8.104 -0.256 15.231 265 2HH1 ARG 32 2HH1 ARG 32 -7.642 1.410 15.255 266 1HH2 ARG 32 1HH2 ARG 32 -8.460 2.009 11.909 267 2HH2 ARG 32 2HH2 ARG 32 -7.843 2.695 13.375 268 H ARG 33 H ARG 33 -6.955 -5.233 14.081 269 HA ARG 33 HA ARG 33 -7.551 -4.981 16.832 270 1HB ARG 33 1HB ARG 33 -7.961 -7.028 14.730 271 2HB ARG 33 2HB ARG 33 -7.981 -7.612 16.388 272 1HG ARG 33 1HG ARG 33 -10.191 -7.140 16.085 273 2HG ARG 33 2HG ARG 33 -9.630 -5.603 16.744 274 1HD ARG 33 1HD ARG 33 -10.147 -4.512 14.869 275 2HD ARG 33 2HD ARG 33 -9.323 -5.706 13.868 276 HE ARG 33 HE ARG 33 -11.340 -6.702 13.443 277 1HH1 ARG 33 1HH1 ARG 33 -11.735 -4.513 16.150 278 2HH1 ARG 33 2HH1 ARG 33 -13.460 -4.660 16.173 279 1HH2 ARG 33 1HH2 ARG 33 -13.612 -6.887 13.480 280 2HH2 ARG 33 2HH2 ARG 33 -14.525 -6.007 14.658 Start of MODEL 16 1 H TYR 1 H TYR 1 -13.448 14.797 1.700 2 HA TYR 1 HA TYR 1 -12.771 12.758 0.892 3 1HB TYR 1 1HB TYR 1 -15.761 13.034 0.474 4 2HB TYR 1 2HB TYR 1 -14.905 11.531 0.801 5 HD1 TYR 1 HD1 TYR 1 -14.111 11.014 3.035 6 HD2 TYR 1 HD2 TYR 1 -16.112 14.683 2.236 7 HE1 TYR 1 HE1 TYR 1 -14.405 11.374 5.449 8 HE2 TYR 1 HE2 TYR 1 -16.408 15.054 4.647 9 HH TYR 1 HH TYR 1 -16.466 13.152 6.810 10 H LYS 2 H LYS 2 -11.549 13.187 -1.064 11 HA LYS 2 HA LYS 2 -12.788 11.967 -3.371 12 1HB LYS 2 1HB LYS 2 -12.128 13.834 -4.902 13 2HB LYS 2 2HB LYS 2 -13.442 14.229 -3.806 14 1HG LYS 2 1HG LYS 2 -12.128 15.655 -2.534 15 2HG LYS 2 2HG LYS 2 -10.622 14.933 -3.102 16 1HD LYS 2 1HD LYS 2 -10.612 16.859 -4.333 17 2HD LYS 2 2HD LYS 2 -11.498 15.808 -5.439 18 1HE LYS 2 1HE LYS 2 -13.019 17.460 -5.443 19 2HE LYS 2 2HE LYS 2 -13.515 16.779 -3.895 20 1HZ LYS 2 1HZ LYS 2 -13.200 19.150 -3.711 21 2HZ LYS 2 2HZ LYS 2 -11.614 19.028 -4.288 22 3HZ LYS 2 3HZ LYS 2 -12.023 18.354 -2.792 23 H PHE 3 H PHE 3 -10.806 10.914 -1.837 24 HA PHE 3 HA PHE 3 -8.595 10.839 -3.732 25 1HB PHE 3 1HB PHE 3 -8.244 12.454 -1.626 26 2HB PHE 3 2HB PHE 3 -7.796 10.932 -0.865 27 HD1 PHE 3 HD1 PHE 3 -6.904 13.401 -3.412 28 HD2 PHE 3 HD2 PHE 3 -5.800 9.754 -1.534 29 HE1 PHE 3 HE1 PHE 3 -4.655 13.577 -4.391 30 HE2 PHE 3 HE2 PHE 3 -3.550 9.912 -2.503 31 HZ PHE 3 HZ PHE 3 -2.974 11.833 -3.941 32 H ALA 4 H ALA 4 -8.510 8.767 -4.282 33 HA ALA 4 HA ALA 4 -8.832 6.740 -2.199 34 1HB ALA 4 1HB ALA 4 -9.563 6.529 -5.113 35 2HB ALA 4 2HB ALA 4 -10.687 6.674 -3.761 36 3HB ALA 4 3HB ALA 4 -9.693 5.228 -3.929 37 H CYS 5 H CYS 5 -7.383 5.051 -2.101 38 HA CYS 5 HA CYS 5 -4.767 5.496 -2.980 39 1HB CYS 5 1HB CYS 5 -5.966 2.838 -2.180 40 2HB CYS 5 2HB CYS 5 -4.264 3.279 -2.141 41 HG CYS 5 HG CYS 5 -4.887 4.960 -0.182 42 HA PRO 6 HA PRO 6 -4.612 3.954 -7.119 43 1HB PRO 6 1HB PRO 6 -1.996 2.745 -6.515 44 2HB PRO 6 2HB PRO 6 -2.398 4.043 -7.643 45 1HG PRO 6 1HG PRO 6 -1.058 4.515 -5.362 46 2HG PRO 6 2HG PRO 6 -2.214 5.680 -6.031 47 1HD PRO 6 1HD PRO 6 -2.566 3.745 -3.776 48 2HD PRO 6 2HD PRO 6 -3.112 5.430 -3.911 49 H GLU 7 H GLU 7 -4.292 1.871 -4.383 50 HA GLU 7 HA GLU 7 -4.572 -0.528 -6.040 51 1HB GLU 7 1HB GLU 7 -4.406 -1.218 -3.286 52 2HB GLU 7 2HB GLU 7 -3.250 -1.537 -4.565 53 1HG GLU 7 1HG GLU 7 -3.313 1.052 -3.042 54 2HG GLU 7 2HG GLU 7 -2.381 -0.346 -2.520 55 H CYS 8 H CYS 8 -6.001 0.832 -3.028 56 HA CYS 8 HA CYS 8 -8.389 -0.783 -3.552 57 1HB CYS 8 1HB CYS 8 -9.058 -0.380 -1.291 58 2HB CYS 8 2HB CYS 8 -7.402 -0.905 -1.298 59 HG CYS 8 HG CYS 8 -8.020 2.117 -0.981 60 HA PRO 9 HA PRO 9 -10.985 2.571 -4.565 61 1HB PRO 9 1HB PRO 9 -13.359 1.569 -3.864 62 2HB PRO 9 2HB PRO 9 -12.382 0.813 -5.128 63 1HG PRO 9 1HG PRO 9 -12.771 -0.012 -2.283 64 2HG PRO 9 2HG PRO 9 -12.634 -1.019 -3.735 65 1HD PRO 9 1HD PRO 9 -10.564 -0.482 -1.934 66 2HD PRO 9 2HD PRO 9 -10.359 -1.094 -3.579 67 H LYS 10 H LYS 10 -10.383 1.910 -1.304 68 HA LYS 10 HA LYS 10 -12.348 3.262 0.090 69 1HB LYS 10 1HB LYS 10 -9.626 2.366 0.612 70 2HB LYS 10 2HB LYS 10 -10.026 3.835 1.491 71 1HG LYS 10 1HG LYS 10 -11.799 1.411 1.523 72 2HG LYS 10 2HG LYS 10 -10.470 1.634 2.663 73 1HD LYS 10 1HD LYS 10 -11.884 2.790 3.941 74 2HD LYS 10 2HD LYS 10 -11.853 4.052 2.708 75 1HE LYS 10 1HE LYS 10 -14.119 3.631 2.937 76 2HE LYS 10 2HE LYS 10 -13.682 2.632 1.552 77 1HZ LYS 10 1HZ LYS 10 -13.945 1.669 4.351 78 2HZ LYS 10 2HZ LYS 10 -13.553 0.715 3.010 79 3HZ LYS 10 3HZ LYS 10 -15.080 1.432 3.118 80 H ARG 11 H ARG 11 -12.881 5.297 0.417 81 HA ARG 11 HA ARG 11 -11.256 7.398 -0.836 82 1HB ARG 11 1HB ARG 11 -13.385 8.783 -0.534 83 2HB ARG 11 2HB ARG 11 -13.435 7.500 -1.731 84 1HG ARG 11 1HG ARG 11 -14.329 6.751 0.974 85 2HG ARG 11 2HG ARG 11 -15.342 7.915 0.119 86 1HD ARG 11 1HD ARG 11 -15.020 6.187 -1.861 87 2HD ARG 11 2HD ARG 11 -14.743 5.073 -0.522 88 HE ARG 11 HE ARG 11 -16.968 5.211 0.026 89 1HH1 ARG 11 1HH1 ARG 11 -16.214 7.732 -2.286 90 2HH1 ARG 11 2HH1 ARG 11 -17.873 8.132 -2.574 91 1HH2 ARG 11 1HH2 ARG 11 -19.152 5.742 -0.363 92 2HH2 ARG 11 2HH2 ARG 11 -19.541 7.005 -1.484 93 H PHE 12 H PHE 12 -10.083 8.652 0.427 94 HA PHE 12 HA PHE 12 -10.687 8.753 3.300 95 1HB PHE 12 1HB PHE 12 -8.164 9.596 1.862 96 2HB PHE 12 2HB PHE 12 -8.386 9.518 3.600 97 HD1 PHE 12 HD1 PHE 12 -7.190 7.838 4.555 98 HD2 PHE 12 HD2 PHE 12 -8.990 7.128 0.762 99 HE1 PHE 12 HE1 PHE 12 -6.312 5.543 4.569 100 HE2 PHE 12 HE2 PHE 12 -8.120 4.830 0.777 101 HZ PHE 12 HZ PHE 12 -6.772 4.029 2.680 102 H MET 13 H MET 13 -9.370 11.089 4.004 103 HA MET 13 HA MET 13 -11.162 13.115 2.868 104 1HB MET 13 1HB MET 13 -9.602 13.077 5.456 105 2HB MET 13 2HB MET 13 -10.597 14.420 4.915 106 1HG MET 13 1HG MET 13 -12.251 13.474 6.046 107 2HG MET 13 2HG MET 13 -12.307 12.276 4.756 108 1HE MET 13 1HE MET 13 -12.402 10.195 5.021 109 2HE MET 13 2HE MET 13 -12.077 9.199 6.439 110 3HE MET 13 3HE MET 13 -10.780 9.561 5.298 111 H ARG 14 H ARG 14 -7.750 12.489 3.584 112 HA ARG 14 HA ARG 14 -7.035 14.730 1.806 113 1HB ARG 14 1HB ARG 14 -5.647 13.958 4.381 114 2HB ARG 14 2HB ARG 14 -5.070 15.172 3.251 115 1HG ARG 14 1HG ARG 14 -6.717 16.680 3.818 116 2HG ARG 14 2HG ARG 14 -7.804 15.426 4.418 117 1HD ARG 14 1HD ARG 14 -7.118 16.093 6.447 118 2HD ARG 14 2HD ARG 14 -5.679 15.142 6.089 119 HE ARG 14 HE ARG 14 -4.477 17.089 5.797 120 1HH1 ARG 14 1HH1 ARG 14 -7.880 17.856 6.131 121 2HH1 ARG 14 2HH1 ARG 14 -7.601 19.552 6.335 122 1HH2 ARG 14 1HH2 ARG 14 -4.120 19.322 6.064 123 2HH2 ARG 14 2HH2 ARG 14 -5.467 20.386 6.297 124 H SER 15 H SER 15 -5.009 14.514 0.699 125 HA SER 15 HA SER 15 -4.546 11.994 -0.417 126 1HB SER 15 1HB SER 15 -3.875 13.995 -1.597 127 2HB SER 15 2HB SER 15 -2.760 14.439 -0.308 128 HG SER 15 HG SER 15 -1.333 13.079 -1.069 129 H ASP 16 H ASP 16 -2.835 13.684 2.196 130 HA ASP 16 HA ASP 16 -0.771 11.815 2.559 131 1HB ASP 16 1HB ASP 16 -0.757 12.772 4.964 132 2HB ASP 16 2HB ASP 16 -0.392 13.850 3.624 133 H HIS 17 H HIS 17 -4.082 11.886 3.774 134 HA HIS 17 HA HIS 17 -3.925 9.955 5.776 135 1HB HIS 17 1HB HIS 17 -6.149 10.662 3.861 136 2HB HIS 17 2HB HIS 17 -6.349 9.443 5.109 137 HD1 HIS 17 HD1 HIS 17 -8.278 11.236 5.837 138 HD2 HIS 17 HD2 HIS 17 -4.327 12.337 6.489 139 HE1 HIS 17 HE1 HIS 17 -8.370 13.111 7.509 140 HE2 HIS 17 HE2 HIS 17 -5.972 13.809 7.835 141 H LEU 18 H LEU 18 -3.915 9.624 2.296 142 HA LEU 18 HA LEU 18 -4.170 6.725 2.403 143 1HB LEU 18 1HB LEU 18 -3.712 8.578 0.078 144 2HB LEU 18 2HB LEU 18 -3.994 6.856 -0.043 145 HG LEU 18 HG LEU 18 -6.233 7.344 1.119 146 1HD1 LEU 18 1HD1 LEU 18 -5.243 10.077 0.467 147 2HD1 LEU 18 2HD1 LEU 18 -6.150 9.513 1.869 148 3HD1 LEU 18 3HD1 LEU 18 -6.964 9.727 0.319 149 1HD2 LEU 18 1HD2 LEU 18 -6.690 6.721 -0.973 150 2HD2 LEU 18 2HD2 LEU 18 -5.344 7.651 -1.634 151 3HD2 LEU 18 3HD2 LEU 18 -6.881 8.444 -1.295 152 H SER 19 H SER 19 -1.861 9.157 1.224 153 HA SER 19 HA SER 19 0.187 7.663 0.335 154 1HB SER 19 1HB SER 19 0.319 10.083 0.348 155 2HB SER 19 2HB SER 19 0.405 10.113 2.110 156 HG SER 19 HG SER 19 2.464 9.651 2.009 157 H LYS 20 H LYS 20 -0.560 8.165 3.760 158 HA LYS 20 HA LYS 20 1.713 6.590 4.625 159 1HB LYS 20 1HB LYS 20 0.607 8.576 5.875 160 2HB LYS 20 2HB LYS 20 -0.597 7.396 6.374 161 1HG LYS 20 1HG LYS 20 1.369 6.008 7.224 162 2HG LYS 20 2HG LYS 20 2.327 7.478 7.032 163 1HD LYS 20 1HD LYS 20 0.623 8.649 8.466 164 2HD LYS 20 2HD LYS 20 -0.083 7.066 8.795 165 1HE LYS 20 1HE LYS 20 2.840 7.450 9.229 166 2HE LYS 20 2HE LYS 20 1.715 8.126 10.405 167 1HZ LYS 20 1HZ LYS 20 2.419 5.900 11.024 168 2HZ LYS 20 2HZ LYS 20 1.828 5.278 9.566 169 3HZ LYS 20 3HZ LYS 20 0.759 5.929 10.704 170 H HIS 21 H HIS 21 -1.730 6.163 4.087 171 HA HIS 21 HA HIS 21 -1.858 3.591 5.364 172 1HB HIS 21 1HB HIS 21 -3.929 4.543 5.477 173 2HB HIS 21 2HB HIS 21 -3.745 5.388 3.948 174 HD1 HIS 21 HD1 HIS 21 -5.721 2.805 5.379 175 HD2 HIS 21 HD2 HIS 21 -3.836 3.336 1.725 176 HE1 HIS 21 HE1 HIS 21 -6.902 1.274 3.745 177 H ILE 22 H ILE 22 -1.311 4.728 2.069 178 HA ILE 22 HA ILE 22 -1.838 2.280 0.774 179 HB ILE 22 HB ILE 22 -0.099 3.226 -0.958 180 1HG1 ILE 22 1HG1 ILE 22 -0.884 5.916 -0.309 181 2HG1 ILE 22 2HG1 ILE 22 0.006 5.198 1.031 182 1HG2 ILE 22 1HG2 ILE 22 -2.229 3.089 -1.763 183 2HG2 ILE 22 2HG2 ILE 22 -2.061 4.842 -1.684 184 3HG2 ILE 22 3HG2 ILE 22 -2.918 3.981 -0.407 185 1HD1 ILE 22 1HD1 ILE 22 1.494 6.378 -0.473 186 2HD1 ILE 22 2HD1 ILE 22 0.953 5.369 -1.814 187 3HD1 ILE 22 3HD1 ILE 22 1.844 4.649 -0.472 188 H THR 23 H THR 23 1.188 3.596 2.023 189 HA THR 23 HA THR 23 2.844 1.539 1.130 190 HB THR 23 HB THR 23 3.139 3.170 3.662 191 HG1 THR 23 HG1 THR 23 3.262 4.701 2.218 192 1HG2 THR 23 1HG2 THR 23 4.745 1.445 3.781 193 2HG2 THR 23 2HG2 THR 23 5.589 2.881 3.200 194 3HG2 THR 23 3HG2 THR 23 5.144 1.602 2.069 195 H LEU 24 H LEU 24 0.546 1.534 3.735 196 HA LEU 24 HA LEU 24 1.623 -0.998 4.761 197 1HB LEU 24 1HB LEU 24 0.020 -0.678 6.630 198 2HB LEU 24 2HB LEU 24 1.212 0.603 6.495 199 HG LEU 24 HG LEU 24 -0.767 1.663 5.027 200 1HD1 LEU 24 1HD1 LEU 24 -2.041 -0.523 6.084 201 2HD1 LEU 24 2HD1 LEU 24 -2.824 0.931 5.461 202 3HD1 LEU 24 3HD1 LEU 24 -2.500 0.774 7.188 203 1HD2 LEU 24 1HD2 LEU 24 -0.628 1.857 8.027 204 2HD2 LEU 24 2HD2 LEU 24 -1.264 3.065 6.911 205 3HD2 LEU 24 3HD2 LEU 24 0.459 2.688 6.914 206 H HIS 25 H HIS 25 -1.333 0.451 3.431 207 HA HIS 25 HA HIS 25 -2.855 -1.942 3.575 208 1HB HIS 25 1HB HIS 25 -4.534 -0.552 3.099 209 2HB HIS 25 2HB HIS 25 -3.387 0.758 2.975 210 HD1 HIS 25 HD1 HIS 25 -4.972 -1.862 0.700 211 HD2 HIS 25 HD2 HIS 25 -3.399 1.984 0.592 212 HE1 HIS 25 HE1 HIS 25 -5.455 -0.956 -1.611 213 H GLU 26 H GLU 26 -0.585 -0.623 1.276 214 HA GLU 26 HA GLU 26 -1.293 -2.609 -0.739 215 1HB GLU 26 1HB GLU 26 -0.653 -0.354 -1.488 216 2HB GLU 26 2HB GLU 26 0.907 -0.528 -0.700 217 1HG GLU 26 1HG GLU 26 0.787 -0.874 -3.225 218 2HG GLU 26 2HG GLU 26 1.679 -2.052 -2.267 219 H LEU 27 H LEU 27 0.903 -2.123 1.901 220 HA LEU 27 HA LEU 27 2.835 -4.087 1.064 221 1HB LEU 27 1HB LEU 27 3.683 -2.425 2.486 222 2HB LEU 27 2HB LEU 27 2.330 -2.546 3.590 223 1HD1 LEU 27 1HD1 LEU 27 3.532 -4.561 5.939 224 2HD1 LEU 27 2HD1 LEU 27 2.743 -5.631 4.781 225 3HD1 LEU 27 3HD1 LEU 27 2.073 -4.030 5.100 226 1HD2 LEU 27 1HD2 LEU 27 4.569 -4.856 2.056 227 2HD2 LEU 27 2HD2 LEU 27 4.018 -6.052 3.228 228 3HD2 LEU 27 3HD2 LEU 27 5.558 -5.229 3.467 229 H LEU 28 H LEU 28 0.276 -3.997 3.547 230 HA LEU 28 HA LEU 28 0.541 -6.844 4.027 231 1HB LEU 28 1HB LEU 28 -0.170 -4.749 5.619 232 2HB LEU 28 2HB LEU 28 -1.741 -5.413 5.214 233 HG LEU 28 HG LEU 28 -1.015 -6.366 7.292 234 1HD1 LEU 28 1HD1 LEU 28 -0.579 -8.479 5.197 235 2HD1 LEU 28 2HD1 LEU 28 -2.166 -7.819 5.592 236 3HD1 LEU 28 3HD1 LEU 28 -1.235 -8.677 6.821 237 1HD2 LEU 28 1HD2 LEU 28 1.447 -7.349 5.856 238 2HD2 LEU 28 2HD2 LEU 28 1.044 -7.581 7.558 239 3HD2 LEU 28 3HD2 LEU 28 1.406 -5.965 6.951 240 H GLY 29 H GLY 29 -2.146 -4.683 3.057 241 1HA GLY 29 1HA GLY 29 -3.846 -5.037 1.535 242 2HA GLY 29 2HA GLY 29 -3.039 -6.517 1.042 243 H GLU 30 H GLU 30 -4.618 -5.317 4.016 244 HA GLU 30 HA GLU 30 -6.008 -7.905 4.205 245 1HB GLU 30 1HB GLU 30 -4.475 -6.603 6.098 246 2HB GLU 30 2HB GLU 30 -6.117 -6.187 6.571 247 1HG GLU 30 1HG GLU 30 -5.876 -8.110 7.742 248 2HG GLU 30 2HG GLU 30 -6.488 -8.781 6.231 249 H GLU 31 H GLU 31 -8.176 -7.999 4.152 250 HA GLU 31 HA GLU 31 -9.629 -5.495 3.725 251 1HB GLU 31 1HB GLU 31 -9.718 -7.763 2.296 252 2HB GLU 31 2HB GLU 31 -10.989 -8.126 3.456 253 1HG GLU 31 1HG GLU 31 -10.896 -5.655 1.742 254 2HG GLU 31 2HG GLU 31 -11.807 -7.113 1.355 255 H ARG 32 H ARG 32 -10.564 -4.582 5.428 256 HA ARG 32 HA ARG 32 -11.100 -6.042 7.842 257 1HB ARG 32 1HB ARG 32 -10.954 -3.265 7.032 258 2HB ARG 32 2HB ARG 32 -12.372 -3.553 8.030 259 1HG ARG 32 1HG ARG 32 -11.106 -3.495 9.838 260 2HG ARG 32 2HG ARG 32 -10.202 -4.892 9.251 261 1HD ARG 32 1HD ARG 32 -8.490 -3.398 9.428 262 2HD ARG 32 2HD ARG 32 -9.008 -3.040 7.783 263 HE ARG 32 HE ARG 32 -9.738 -0.984 8.485 264 1HH1 ARG 32 1HH1 ARG 32 -9.090 -2.965 11.301 265 2HH1 ARG 32 2HH1 ARG 32 -9.278 -1.655 12.415 266 1HH2 ARG 32 1HH2 ARG 32 -9.981 0.736 9.960 267 2HH2 ARG 32 2HH2 ARG 32 -9.783 0.446 11.656 268 H ARG 33 H ARG 33 -13.078 -6.485 8.793 269 HA ARG 33 HA ARG 33 -15.307 -6.916 8.980 270 1HB ARG 33 1HB ARG 33 -15.759 -5.430 6.391 271 2HB ARG 33 2HB ARG 33 -16.946 -5.811 7.627 272 1HG ARG 33 1HG ARG 33 -15.930 -4.267 9.160 273 2HG ARG 33 2HG ARG 33 -14.601 -3.968 8.038 274 1HD ARG 33 1HD ARG 33 -17.216 -3.526 6.835 275 2HD ARG 33 2HD ARG 33 -16.932 -2.501 8.239 276 HE ARG 33 HE ARG 33 -15.208 -1.436 7.104 277 1HH1 ARG 33 1HH1 ARG 33 -16.509 -4.053 5.167 278 2HH1 ARG 33 2HH1 ARG 33 -15.717 -3.534 3.719 279 1HH2 ARG 33 1HH2 ARG 33 -14.176 -0.760 5.193 280 2HH2 ARG 33 2HH2 ARG 33 -14.393 -1.664 3.732 Start of MODEL 17 1 H TYR 1 H TYR 1 -12.391 15.132 0.097 2 HA TYR 1 HA TYR 1 -11.988 13.038 0.964 3 1HB TYR 1 1HB TYR 1 -14.178 11.545 1.209 4 2HB TYR 1 2HB TYR 1 -13.592 12.544 2.532 5 HD1 TYR 1 HD1 TYR 1 -14.955 14.215 3.464 6 HD2 TYR 1 HD2 TYR 1 -16.051 12.468 -0.258 7 HE1 TYR 1 HE1 TYR 1 -17.130 15.356 3.576 8 HE2 TYR 1 HE2 TYR 1 -18.228 13.606 -0.157 9 HH TYR 1 HH TYR 1 -18.948 16.069 1.403 10 H LYS 2 H LYS 2 -11.495 13.680 -1.417 11 HA LYS 2 HA LYS 2 -12.853 11.720 -3.142 12 1HB LYS 2 1HB LYS 2 -12.117 14.572 -3.762 13 2HB LYS 2 2HB LYS 2 -12.313 13.381 -5.042 14 1HG LYS 2 1HG LYS 2 -14.605 13.020 -4.439 15 2HG LYS 2 2HG LYS 2 -14.435 14.045 -3.013 16 1HD LYS 2 1HD LYS 2 -13.743 15.249 -5.631 17 2HD LYS 2 2HD LYS 2 -15.450 14.930 -5.323 18 1HE LYS 2 1HE LYS 2 -15.422 16.943 -4.329 19 2HE LYS 2 2HE LYS 2 -14.694 16.076 -2.978 20 1HZ LYS 2 1HZ LYS 2 -13.444 18.070 -3.576 21 2HZ LYS 2 2HZ LYS 2 -13.186 17.459 -5.131 22 3HZ LYS 2 3HZ LYS 2 -12.513 16.674 -3.794 23 H PHE 3 H PHE 3 -10.790 10.747 -1.925 24 HA PHE 3 HA PHE 3 -8.684 10.678 -3.960 25 1HB PHE 3 1HB PHE 3 -8.181 12.210 -1.887 26 2HB PHE 3 2HB PHE 3 -7.905 10.682 -1.063 27 HD1 PHE 3 HD1 PHE 3 -6.275 13.268 -2.531 28 HD2 PHE 3 HD2 PHE 3 -6.400 9.020 -2.705 29 HE1 PHE 3 HE1 PHE 3 -3.963 13.237 -3.359 30 HE2 PHE 3 HE2 PHE 3 -4.079 8.974 -3.523 31 HZ PHE 3 HZ PHE 3 -2.861 11.091 -3.860 32 H ALA 4 H ALA 4 -8.458 8.621 -4.563 33 HA ALA 4 HA ALA 4 -8.960 6.519 -2.593 34 1HB ALA 4 1HB ALA 4 -9.400 6.398 -5.568 35 2HB ALA 4 2HB ALA 4 -10.656 6.545 -4.340 36 3HB ALA 4 3HB ALA 4 -9.679 5.079 -4.431 37 H CYS 5 H CYS 5 -7.451 4.966 -2.281 38 HA CYS 5 HA CYS 5 -4.797 5.390 -3.052 39 1HB CYS 5 1HB CYS 5 -6.036 2.780 -2.158 40 2HB CYS 5 2HB CYS 5 -4.330 3.204 -2.092 41 HG CYS 5 HG CYS 5 -6.023 3.572 0.161 42 HA PRO 6 HA PRO 6 -4.378 3.663 -7.096 43 1HB PRO 6 1HB PRO 6 -1.910 2.308 -6.193 44 2HB PRO 6 2HB PRO 6 -2.127 3.520 -7.459 45 1HG PRO 6 1HG PRO 6 -0.946 4.135 -5.139 46 2HG PRO 6 2HG PRO 6 -2.005 5.288 -5.973 47 1HD PRO 6 1HD PRO 6 -2.585 3.552 -3.604 48 2HD PRO 6 2HD PRO 6 -3.055 5.238 -3.908 49 H GLU 7 H GLU 7 -4.198 1.600 -4.282 50 HA GLU 7 HA GLU 7 -4.647 -0.791 -5.907 51 1HB GLU 7 1HB GLU 7 -2.862 -0.851 -4.201 52 2HB GLU 7 2HB GLU 7 -4.063 -0.558 -2.953 53 1HG GLU 7 1HG GLU 7 -5.165 -2.668 -3.533 54 2HG GLU 7 2HG GLU 7 -3.931 -2.963 -4.756 55 H CYS 8 H CYS 8 -6.068 0.820 -3.014 56 HA CYS 8 HA CYS 8 -8.529 -0.705 -3.534 57 1HB CYS 8 1HB CYS 8 -9.193 -0.334 -1.277 58 2HB CYS 8 2HB CYS 8 -7.558 -0.923 -1.270 59 HG CYS 8 HG CYS 8 -8.015 2.120 -0.923 60 HA PRO 9 HA PRO 9 -10.906 2.821 -4.494 61 1HB PRO 9 1HB PRO 9 -13.343 1.953 -3.824 62 2HB PRO 9 2HB PRO 9 -12.407 1.162 -5.098 63 1HG PRO 9 1HG PRO 9 -12.864 0.308 -2.272 64 2HG PRO 9 2HG PRO 9 -12.780 -0.677 -3.742 65 1HD PRO 9 1HD PRO 9 -10.692 -0.299 -1.918 66 2HD PRO 9 2HD PRO 9 -10.512 -0.897 -3.570 67 H LYS 10 H LYS 10 -10.335 2.076 -1.251 68 HA LYS 10 HA LYS 10 -12.205 3.471 0.212 69 1HB LYS 10 1HB LYS 10 -9.958 2.131 0.845 70 2HB LYS 10 2HB LYS 10 -9.387 3.779 1.073 71 1HG LYS 10 1HG LYS 10 -11.953 2.891 2.322 72 2HG LYS 10 2HG LYS 10 -10.405 2.488 3.069 73 1HD LYS 10 1HD LYS 10 -9.862 4.976 2.884 74 2HD LYS 10 2HD LYS 10 -11.577 5.207 2.541 75 1HE LYS 10 1HE LYS 10 -12.133 4.118 4.672 76 2HE LYS 10 2HE LYS 10 -10.413 3.925 5.012 77 1HZ LYS 10 1HZ LYS 10 -11.816 6.520 4.655 78 2HZ LYS 10 2HZ LYS 10 -10.174 6.326 5.013 79 3HZ LYS 10 3HZ LYS 10 -11.347 5.855 6.139 80 H ARG 11 H ARG 11 -12.783 5.514 0.376 81 HA ARG 11 HA ARG 11 -11.112 7.569 -0.875 82 1HB ARG 11 1HB ARG 11 -13.202 8.995 -0.609 83 2HB ARG 11 2HB ARG 11 -13.305 7.658 -1.745 84 1HG ARG 11 1HG ARG 11 -14.705 6.426 -0.368 85 2HG ARG 11 2HG ARG 11 -14.234 7.321 1.078 86 1HD ARG 11 1HD ARG 11 -15.732 8.960 0.706 87 2HD ARG 11 2HD ARG 11 -15.470 8.943 -1.037 88 HE ARG 11 HE ARG 11 -17.486 7.516 0.433 89 1HH1 ARG 11 1HH1 ARG 11 -15.622 7.577 -2.533 90 2HH1 ARG 11 2HH1 ARG 11 -16.782 6.654 -3.424 91 1HH2 ARG 11 1HH2 ARG 11 -19.008 6.298 -0.748 92 2HH2 ARG 11 2HH2 ARG 11 -18.706 5.927 -2.412 93 H PHE 12 H PHE 12 -9.792 8.661 0.410 94 HA PHE 12 HA PHE 12 -10.447 8.939 3.254 95 1HB PHE 12 1HB PHE 12 -7.860 9.599 1.828 96 2HB PHE 12 2HB PHE 12 -8.121 9.618 3.564 97 HD1 PHE 12 HD1 PHE 12 -7.288 7.840 4.735 98 HD2 PHE 12 HD2 PHE 12 -8.554 7.217 0.721 99 HE1 PHE 12 HE1 PHE 12 -6.541 5.500 4.864 100 HE2 PHE 12 HE2 PHE 12 -7.815 4.879 0.846 101 HZ PHE 12 HZ PHE 12 -6.800 4.013 2.917 102 H MET 13 H MET 13 -9.804 11.082 4.268 103 HA MET 13 HA MET 13 -11.201 13.181 2.879 104 1HB MET 13 1HB MET 13 -10.061 12.832 5.617 105 2HB MET 13 2HB MET 13 -10.419 14.458 5.050 106 1HG MET 13 1HG MET 13 -12.735 13.803 4.637 107 2HG MET 13 2HG MET 13 -12.375 12.176 5.211 108 1HE MET 13 1HE MET 13 -13.948 11.868 6.997 109 2HE MET 13 2HE MET 13 -14.814 13.377 6.714 110 3HE MET 13 3HE MET 13 -14.284 12.957 8.343 111 H ARG 14 H ARG 14 -7.845 12.456 3.673 112 HA ARG 14 HA ARG 14 -7.032 14.771 2.041 113 1HB ARG 14 1HB ARG 14 -5.827 13.887 4.667 114 2HB ARG 14 2HB ARG 14 -5.060 15.031 3.578 115 1HG ARG 14 1HG ARG 14 -6.454 16.717 4.143 116 2HG ARG 14 2HG ARG 14 -7.835 15.644 4.379 117 1HD ARG 14 1HD ARG 14 -7.227 15.122 6.546 118 2HD ARG 14 2HD ARG 14 -5.532 15.525 6.277 119 HE ARG 14 HE ARG 14 -5.995 17.727 6.756 120 1HH1 ARG 14 1HH1 ARG 14 -9.004 15.958 6.442 121 2HH1 ARG 14 2HH1 ARG 14 -9.968 17.243 7.085 122 1HH2 ARG 14 1HH2 ARG 14 -7.272 19.414 7.605 123 2HH2 ARG 14 2HH2 ARG 14 -8.987 19.205 7.744 124 H SER 15 H SER 15 -5.114 14.527 0.857 125 HA SER 15 HA SER 15 -4.627 12.034 -0.269 126 1HB SER 15 1HB SER 15 -2.605 13.072 -1.242 127 2HB SER 15 2HB SER 15 -4.004 14.135 -1.365 128 HG SER 15 HG SER 15 -2.152 15.255 -0.636 129 H ASP 16 H ASP 16 -3.019 13.637 2.446 130 HA ASP 16 HA ASP 16 -0.890 11.794 2.715 131 1HB ASP 16 1HB ASP 16 -0.905 12.687 5.163 132 2HB ASP 16 2HB ASP 16 -0.486 13.777 3.849 133 H HIS 17 H HIS 17 -4.196 11.818 3.928 134 HA HIS 17 HA HIS 17 -4.023 9.819 5.870 135 1HB HIS 17 1HB HIS 17 -6.277 10.572 4.002 136 2HB HIS 17 2HB HIS 17 -6.453 9.359 5.262 137 HD1 HIS 17 HD1 HIS 17 -8.363 11.305 5.870 138 HD2 HIS 17 HD2 HIS 17 -4.382 12.111 6.740 139 HE1 HIS 17 HE1 HIS 17 -8.409 13.143 7.581 140 HE2 HIS 17 HE2 HIS 17 -5.988 13.581 8.132 141 H LEU 18 H LEU 18 -3.944 9.629 2.399 142 HA LEU 18 HA LEU 18 -4.257 6.728 2.379 143 1HB LEU 18 1HB LEU 18 -3.594 8.474 0.030 144 2HB LEU 18 2HB LEU 18 -4.278 6.865 0.017 145 HG LEU 18 HG LEU 18 -6.242 8.147 1.305 146 1HD1 LEU 18 1HD1 LEU 18 -5.037 10.309 1.152 147 2HD1 LEU 18 2HD1 LEU 18 -6.612 10.325 0.367 148 3HD1 LEU 18 3HD1 LEU 18 -5.143 10.200 -0.600 149 1HD2 LEU 18 1HD2 LEU 18 -6.849 6.902 -0.516 150 2HD2 LEU 18 2HD2 LEU 18 -5.644 7.659 -1.558 151 3HD2 LEU 18 3HD2 LEU 18 -7.113 8.535 -1.129 152 H SER 19 H SER 19 -1.954 9.163 1.203 153 HA SER 19 HA SER 19 0.107 7.694 0.329 154 1HB SER 19 1HB SER 19 0.225 10.112 0.347 155 2HB SER 19 2HB SER 19 0.310 10.138 2.109 156 HG SER 19 HG SER 19 2.370 9.676 2.012 157 H LYS 20 H LYS 20 -0.612 8.189 3.766 158 HA LYS 20 HA LYS 20 1.678 6.626 4.600 159 1HB LYS 20 1HB LYS 20 0.566 8.587 5.877 160 2HB LYS 20 2HB LYS 20 -0.628 7.395 6.373 161 1HG LYS 20 1HG LYS 20 0.775 6.394 7.817 162 2HG LYS 20 2HG LYS 20 2.177 6.602 6.767 163 1HD LYS 20 1HD LYS 20 2.758 8.061 8.415 164 2HD LYS 20 2HD LYS 20 1.794 9.153 7.418 165 1HE LYS 20 1HE LYS 20 -0.186 8.491 8.852 166 2HE LYS 20 2HE LYS 20 0.973 7.724 9.936 167 1HZ LYS 20 1HZ LYS 20 0.466 9.946 10.682 168 2HZ LYS 20 2HZ LYS 20 0.910 10.598 9.187 169 3HZ LYS 20 3HZ LYS 20 2.079 9.881 10.177 170 H HIS 21 H HIS 21 -1.783 6.178 4.160 171 HA HIS 21 HA HIS 21 -1.866 3.585 5.379 172 1HB HIS 21 1HB HIS 21 -3.946 4.519 5.512 173 2HB HIS 21 2HB HIS 21 -3.781 5.373 3.986 174 HD1 HIS 21 HD1 HIS 21 -5.714 2.756 5.420 175 HD2 HIS 21 HD2 HIS 21 -3.869 3.328 1.752 176 HE1 HIS 21 HE1 HIS 21 -6.900 1.232 3.785 177 H ILE 22 H ILE 22 -1.361 4.767 2.086 178 HA ILE 22 HA ILE 22 -1.868 2.313 0.793 179 HB ILE 22 HB ILE 22 -0.211 3.280 -0.991 180 1HG1 ILE 22 1HG1 ILE 22 -0.947 5.968 -0.409 181 2HG1 ILE 22 2HG1 ILE 22 -0.120 5.299 0.996 182 1HG2 ILE 22 1HG2 ILE 22 -3.002 4.070 -0.328 183 2HG2 ILE 22 2HG2 ILE 22 -2.388 3.115 -1.678 184 3HG2 ILE 22 3HG2 ILE 22 -2.188 4.867 -1.673 185 1HD1 ILE 22 1HD1 ILE 22 1.822 4.817 -0.255 186 2HD1 ILE 22 2HD1 ILE 22 1.337 6.458 -0.679 187 3HD1 ILE 22 3HD1 ILE 22 0.993 5.124 -1.781 188 H THR 23 H THR 23 1.181 3.692 1.935 189 HA THR 23 HA THR 23 2.855 1.685 1.012 190 HB THR 23 HB THR 23 3.160 3.242 3.589 191 HG1 THR 23 HG1 THR 23 3.188 4.830 2.205 192 1HG2 THR 23 1HG2 THR 23 5.606 3.058 3.038 193 2HG2 THR 23 2HG2 THR 23 5.167 1.801 1.882 194 3HG2 THR 23 3HG2 THR 23 4.830 1.577 3.599 195 H LEU 24 H LEU 24 0.572 1.515 3.605 196 HA LEU 24 HA LEU 24 1.733 -1.027 4.531 197 1HB LEU 24 1HB LEU 24 0.169 -0.807 6.446 198 2HB LEU 24 2HB LEU 24 1.329 0.507 6.338 199 HG LEU 24 HG LEU 24 -0.717 1.525 4.913 200 1HD1 LEU 24 1HD1 LEU 24 -2.742 0.772 5.432 201 2HD1 LEU 24 2HD1 LEU 24 -2.343 0.611 7.146 202 3HD1 LEU 24 3HD1 LEU 24 -1.909 -0.673 6.015 203 1HD2 LEU 24 1HD2 LEU 24 0.553 2.606 6.730 204 2HD2 LEU 24 2HD2 LEU 24 -0.438 1.739 7.904 205 3HD2 LEU 24 3HD2 LEU 24 -1.178 2.922 6.826 206 H HIS 25 H HIS 25 -1.274 0.460 3.369 207 HA HIS 25 HA HIS 25 -2.774 -1.939 3.432 208 1HB HIS 25 1HB HIS 25 -4.470 -0.531 3.090 209 2HB HIS 25 2HB HIS 25 -3.338 0.788 2.922 210 HD1 HIS 25 HD1 HIS 25 -5.040 -1.815 0.722 211 HD2 HIS 25 HD2 HIS 25 -3.425 2.010 0.529 212 HE1 HIS 25 HE1 HIS 25 -5.602 -0.914 -1.572 213 H GLU 26 H GLU 26 -0.625 -0.480 1.068 214 HA GLU 26 HA GLU 26 -1.450 -2.158 -1.093 215 1HB GLU 26 1HB GLU 26 0.399 -1.325 -2.293 216 2HB GLU 26 2HB GLU 26 -0.106 0.013 -1.272 217 1HG GLU 26 1HG GLU 26 1.688 -0.669 0.342 218 2HG GLU 26 2HG GLU 26 2.250 -1.811 -0.878 219 H LEU 27 H LEU 27 0.402 -2.604 1.773 220 HA LEU 27 HA LEU 27 1.754 -4.993 0.755 221 1HB LEU 27 1HB LEU 27 1.865 -3.430 3.308 222 2HB LEU 27 2HB LEU 27 2.445 -5.083 3.281 223 1HD1 LEU 27 1HD1 LEU 27 3.823 -5.073 0.504 224 2HD1 LEU 27 2HD1 LEU 27 4.392 -5.720 2.043 225 3HD1 LEU 27 3HD1 LEU 27 5.360 -4.528 1.177 226 1HD2 LEU 27 1HD2 LEU 27 3.447 -2.819 0.226 227 2HD2 LEU 27 2HD2 LEU 27 4.274 -1.819 1.419 228 3HD2 LEU 27 3HD2 LEU 27 2.522 -2.020 1.497 229 H LEU 28 H LEU 28 -0.310 -4.259 3.574 230 HA LEU 28 HA LEU 28 -1.341 -7.012 3.463 231 1HB LEU 28 1HB LEU 28 -1.138 -4.991 5.682 232 2HB LEU 28 2HB LEU 28 -2.212 -6.370 5.804 233 HG LEU 28 HG LEU 28 -0.206 -6.918 6.965 234 1HD1 LEU 28 1HD1 LEU 28 0.431 -8.930 5.914 235 2HD1 LEU 28 2HD1 LEU 28 0.060 -8.299 4.309 236 3HD1 LEU 28 3HD1 LEU 28 -1.245 -8.647 5.443 237 1HD2 LEU 28 1HD2 LEU 28 1.458 -6.500 4.511 238 2HD2 LEU 28 2HD2 LEU 28 1.961 -6.612 6.197 239 3HD2 LEU 28 3HD2 LEU 28 1.133 -5.167 5.619 240 H GLY 29 H GLY 29 -3.422 -7.393 2.964 241 1HA GLY 29 1HA GLY 29 -5.103 -5.118 2.272 242 2HA GLY 29 2HA GLY 29 -5.426 -6.805 1.903 243 H GLU 30 H GLU 30 -5.067 -4.730 4.793 244 HA GLU 30 HA GLU 30 -7.702 -5.329 5.710 245 1HB GLU 30 1HB GLU 30 -6.706 -7.444 6.340 246 2HB GLU 30 2HB GLU 30 -5.371 -6.623 7.134 247 1HG GLU 30 1HG GLU 30 -6.917 -7.453 8.778 248 2HG GLU 30 2HG GLU 30 -6.942 -5.690 8.777 249 H GLU 31 H GLU 31 -8.346 -3.518 6.650 250 HA GLU 31 HA GLU 31 -6.381 -1.669 7.758 251 1HB GLU 31 1HB GLU 31 -9.250 -1.451 6.914 252 2HB GLU 31 2HB GLU 31 -8.581 -0.253 8.013 253 1HG GLU 31 1HG GLU 31 -6.682 -0.144 6.188 254 2HG GLU 31 2HG GLU 31 -7.969 -0.760 5.153 255 H ARG 32 H ARG 32 -7.536 -0.348 9.734 256 HA ARG 32 HA ARG 32 -7.302 -1.995 11.970 257 1HB ARG 32 1HB ARG 32 -7.082 0.501 11.945 258 2HB ARG 32 2HB ARG 32 -8.833 0.608 11.848 259 1HG ARG 32 1HG ARG 32 -7.920 -1.074 14.042 260 2HG ARG 32 2HG ARG 32 -7.338 0.588 14.149 261 1HD ARG 32 1HD ARG 32 -9.716 1.327 13.764 262 2HD ARG 32 2HD ARG 32 -10.191 -0.360 13.952 263 HE ARG 32 HE ARG 32 -9.882 -0.168 16.213 264 1HH1 ARG 32 1HH1 ARG 32 -8.391 2.589 14.647 265 2HH1 ARG 32 2HH1 ARG 32 -8.088 3.422 16.134 266 1HH2 ARG 32 1HH2 ARG 32 -9.480 0.937 18.167 267 2HH2 ARG 32 2HH2 ARG 32 -8.704 2.485 18.130 268 H ARG 33 H ARG 33 -8.572 -3.611 12.569 269 HA ARG 33 HA ARG 33 -11.296 -3.829 11.693 270 1HB ARG 33 1HB ARG 33 -9.574 -5.517 13.504 271 2HB ARG 33 2HB ARG 33 -11.262 -5.894 13.189 272 1HG ARG 33 1HG ARG 33 -9.602 -5.452 10.800 273 2HG ARG 33 2HG ARG 33 -9.194 -6.873 11.763 274 1HD ARG 33 1HD ARG 33 -10.803 -7.877 10.565 275 2HD ARG 33 2HD ARG 33 -11.903 -7.057 11.670 276 HE ARG 33 HE ARG 33 -11.336 -6.334 8.900 277 1HH1 ARG 33 1HH1 ARG 33 -13.012 -5.573 11.882 278 2HH1 ARG 33 2HH1 ARG 33 -14.137 -4.505 11.116 279 1HH2 ARG 33 1HH2 ARG 33 -12.821 -4.924 7.903 280 2HH2 ARG 33 2HH2 ARG 33 -14.031 -4.136 8.860 Start of MODEL 18 1 H TYR 1 H TYR 1 -12.318 14.438 0.981 2 HA TYR 1 HA TYR 1 -12.445 12.083 1.599 3 1HB TYR 1 1HB TYR 1 -15.395 12.244 1.107 4 2HB TYR 1 2HB TYR 1 -14.478 11.035 1.994 5 HD1 TYR 1 HD1 TYR 1 -13.808 11.461 4.333 6 HD2 TYR 1 HD2 TYR 1 -16.251 14.206 2.190 7 HE1 TYR 1 HE1 TYR 1 -14.448 12.534 6.449 8 HE2 TYR 1 HE2 TYR 1 -16.897 15.287 4.300 9 HH TYR 1 HH TYR 1 -15.498 15.333 6.851 10 H LYS 2 H LYS 2 -11.401 13.054 -0.475 11 HA LYS 2 HA LYS 2 -12.791 11.844 -2.745 12 1HB LYS 2 1HB LYS 2 -11.806 14.695 -2.653 13 2HB LYS 2 2HB LYS 2 -12.103 13.842 -4.163 14 1HG LYS 2 1HG LYS 2 -14.452 13.456 -3.366 15 2HG LYS 2 2HG LYS 2 -14.099 14.559 -2.034 16 1HD LYS 2 1HD LYS 2 -13.362 16.204 -3.873 17 2HD LYS 2 2HD LYS 2 -14.234 15.137 -4.975 18 1HE LYS 2 1HE LYS 2 -15.558 16.151 -2.491 19 2HE LYS 2 2HE LYS 2 -15.453 17.176 -3.920 20 1HZ LYS 2 1HZ LYS 2 -17.526 15.956 -3.886 21 2HZ LYS 2 2HZ LYS 2 -16.700 14.482 -3.800 22 3HZ LYS 2 3HZ LYS 2 -16.577 15.441 -5.189 23 H PHE 3 H PHE 3 -10.728 10.638 -1.460 24 HA PHE 3 HA PHE 3 -8.672 10.674 -3.520 25 1HB PHE 3 1HB PHE 3 -8.123 12.156 -1.360 26 2HB PHE 3 2HB PHE 3 -7.633 10.587 -0.729 27 HD1 PHE 3 HD1 PHE 3 -7.157 12.776 -3.711 28 HD2 PHE 3 HD2 PHE 3 -5.481 9.852 -1.118 29 HE1 PHE 3 HE1 PHE 3 -4.995 12.990 -4.867 30 HE2 PHE 3 HE2 PHE 3 -3.319 10.054 -2.266 31 HZ PHE 3 HZ PHE 3 -3.073 11.629 -4.146 32 H ALA 4 H ALA 4 -8.487 8.647 -4.176 33 HA ALA 4 HA ALA 4 -8.818 6.491 -2.230 34 1HB ALA 4 1HB ALA 4 -9.480 6.460 -5.167 35 2HB ALA 4 2HB ALA 4 -10.635 6.504 -3.835 36 3HB ALA 4 3HB ALA 4 -9.619 5.083 -4.074 37 H CYS 5 H CYS 5 -7.291 4.917 -2.103 38 HA CYS 5 HA CYS 5 -4.689 5.423 -2.987 39 1HB CYS 5 1HB CYS 5 -5.780 2.712 -2.223 40 2HB CYS 5 2HB CYS 5 -4.117 3.270 -2.092 41 HG CYS 5 HG CYS 5 -6.321 3.741 -0.059 42 HA PRO 6 HA PRO 6 -4.389 3.868 -7.105 43 1HB PRO 6 1HB PRO 6 -2.018 2.489 -7.014 44 2HB PRO 6 2HB PRO 6 -2.136 4.248 -7.129 45 1HG PRO 6 1HG PRO 6 -1.658 2.532 -4.725 46 2HG PRO 6 2HG PRO 6 -0.889 4.064 -5.180 47 1HD PRO 6 1HD PRO 6 -2.830 3.949 -3.324 48 2HD PRO 6 2HD PRO 6 -2.679 5.328 -4.432 49 H GLU 7 H GLU 7 -4.303 1.660 -4.412 50 HA GLU 7 HA GLU 7 -4.795 -0.626 -6.174 51 1HB GLU 7 1HB GLU 7 -3.060 -1.027 -4.573 52 2HB GLU 7 2HB GLU 7 -4.068 -0.460 -3.252 53 1HG GLU 7 1HG GLU 7 -5.447 -2.373 -3.357 54 2HG GLU 7 2HG GLU 7 -4.765 -2.866 -4.906 55 H CYS 8 H CYS 8 -6.151 0.793 -3.154 56 HA CYS 8 HA CYS 8 -8.666 -0.581 -3.780 57 1HB CYS 8 1HB CYS 8 -9.343 -0.197 -1.497 58 2HB CYS 8 2HB CYS 8 -7.790 -0.978 -1.537 59 HG CYS 8 HG CYS 8 -7.549 0.850 0.218 60 HA PRO 9 HA PRO 9 -10.880 3.090 -4.605 61 1HB PRO 9 1HB PRO 9 -13.362 2.220 -4.181 62 2HB PRO 9 2HB PRO 9 -12.349 1.492 -5.436 63 1HG PRO 9 1HG PRO 9 -13.012 0.470 -2.705 64 2HG PRO 9 2HG PRO 9 -12.860 -0.421 -4.230 65 1HD PRO 9 1HD PRO 9 -10.875 -0.213 -2.263 66 2HD PRO 9 2HD PRO 9 -10.614 -0.710 -3.941 67 H LYS 10 H LYS 10 -10.440 2.101 -1.440 68 HA LYS 10 HA LYS 10 -12.406 3.365 0.042 69 1HB LYS 10 1HB LYS 10 -9.596 2.547 0.549 70 2HB LYS 10 2HB LYS 10 -10.322 3.669 1.691 71 1HG LYS 10 1HG LYS 10 -11.978 1.340 1.005 72 2HG LYS 10 2HG LYS 10 -10.483 0.979 1.871 73 1HD LYS 10 1HD LYS 10 -12.063 1.306 3.565 74 2HD LYS 10 2HD LYS 10 -11.192 2.838 3.486 75 1HE LYS 10 1HE LYS 10 -12.959 3.915 2.380 76 2HE LYS 10 2HE LYS 10 -13.729 2.389 1.947 77 1HZ LYS 10 1HZ LYS 10 -14.249 2.028 4.278 78 2HZ LYS 10 2HZ LYS 10 -14.901 3.494 3.745 79 3HZ LYS 10 3HZ LYS 10 -13.503 3.488 4.698 80 H ARG 11 H ARG 11 -12.968 5.394 0.329 81 HA ARG 11 HA ARG 11 -11.156 7.525 -0.537 82 1HB ARG 11 1HB ARG 11 -13.145 8.986 -0.465 83 2HB ARG 11 2HB ARG 11 -13.378 7.605 -1.526 84 1HG ARG 11 1HG ARG 11 -14.634 6.485 0.303 85 2HG ARG 11 2HG ARG 11 -14.497 7.970 1.246 86 1HD ARG 11 1HD ARG 11 -16.601 8.119 0.239 87 2HD ARG 11 2HD ARG 11 -15.565 9.131 -0.765 88 HE ARG 11 HE ARG 11 -15.874 7.675 -2.507 89 1HH1 ARG 11 1HH1 ARG 11 -16.988 6.145 0.441 90 2HH1 ARG 11 2HH1 ARG 11 -17.704 4.802 -0.383 91 1HH2 ARG 11 1HH2 ARG 11 -16.821 5.904 -3.585 92 2HH2 ARG 11 2HH2 ARG 11 -17.609 4.664 -2.668 93 H PHE 12 H PHE 12 -9.991 8.532 0.952 94 HA PHE 12 HA PHE 12 -10.752 8.291 3.758 95 1HB PHE 12 1HB PHE 12 -8.207 9.392 2.539 96 2HB PHE 12 2HB PHE 12 -8.492 9.133 4.252 97 HD1 PHE 12 HD1 PHE 12 -7.294 7.376 5.084 98 HD2 PHE 12 HD2 PHE 12 -8.909 7.045 1.160 99 HE1 PHE 12 HE1 PHE 12 -6.362 5.108 4.891 100 HE2 PHE 12 HE2 PHE 12 -7.984 4.778 0.964 101 HZ PHE 12 HZ PHE 12 -6.702 3.798 2.829 102 H MET 13 H MET 13 -8.845 11.057 2.939 103 HA MET 13 HA MET 13 -11.080 12.887 2.807 104 1HB MET 13 1HB MET 13 -9.156 13.002 5.139 105 2HB MET 13 2HB MET 13 -10.397 14.191 4.778 106 1HG MET 13 1HG MET 13 -12.088 12.362 5.057 107 2HG MET 13 2HG MET 13 -10.780 11.342 5.653 108 1HE MET 13 1HE MET 13 -12.873 11.225 7.202 109 2HE MET 13 2HE MET 13 -13.119 12.277 8.596 110 3HE MET 13 3HE MET 13 -11.766 11.146 8.573 111 H ARG 14 H ARG 14 -7.576 12.627 3.392 112 HA ARG 14 HA ARG 14 -7.153 14.761 1.400 113 1HB ARG 14 1HB ARG 14 -5.545 14.189 3.899 114 2HB ARG 14 2HB ARG 14 -5.099 15.362 2.669 115 1HG ARG 14 1HG ARG 14 -6.749 16.837 3.278 116 2HG ARG 14 2HG ARG 14 -7.769 15.576 3.971 117 1HD ARG 14 1HD ARG 14 -7.021 16.378 5.934 118 2HD ARG 14 2HD ARG 14 -5.596 15.405 5.574 119 HE ARG 14 HE ARG 14 -5.269 17.931 4.406 120 1HH1 ARG 14 1HH1 ARG 14 -5.402 16.468 7.584 121 2HH1 ARG 14 2HH1 ARG 14 -4.387 17.667 8.312 122 1HH2 ARG 14 1HH2 ARG 14 -3.933 19.507 5.370 123 2HH2 ARG 14 2HH2 ARG 14 -3.553 19.393 7.056 124 H SER 15 H SER 15 -4.789 14.676 0.568 125 HA SER 15 HA SER 15 -4.430 12.178 -0.717 126 1HB SER 15 1HB SER 15 -2.353 13.222 -1.620 127 2HB SER 15 2HB SER 15 -3.783 14.223 -1.839 128 HG SER 15 HG SER 15 -1.563 14.611 -0.199 129 H ASP 16 H ASP 16 -2.810 13.747 2.008 130 HA ASP 16 HA ASP 16 -0.755 11.781 2.247 131 1HB ASP 16 1HB ASP 16 -1.512 13.292 4.675 132 2HB ASP 16 2HB ASP 16 0.072 13.019 3.969 133 H HIS 17 H HIS 17 -4.009 12.098 3.523 134 HA HIS 17 HA HIS 17 -3.958 10.330 5.655 135 1HB HIS 17 1HB HIS 17 -6.092 11.021 3.652 136 2HB HIS 17 2HB HIS 17 -6.388 9.805 4.889 137 HD1 HIS 17 HD1 HIS 17 -8.174 11.282 6.030 138 HD2 HIS 17 HD2 HIS 17 -4.397 13.006 5.877 139 HE1 HIS 17 HE1 HIS 17 -8.271 13.257 7.585 140 HE2 HIS 17 HE2 HIS 17 -5.937 14.203 7.572 141 H LEU 18 H LEU 18 -4.072 9.673 2.201 142 HA LEU 18 HA LEU 18 -4.312 6.803 2.572 143 1HB LEU 18 1HB LEU 18 -3.834 8.489 0.128 144 2HB LEU 18 2HB LEU 18 -3.983 6.749 0.097 145 HG LEU 18 HG LEU 18 -6.298 6.951 0.919 146 1HD1 LEU 18 1HD1 LEU 18 -7.329 9.255 0.707 147 2HD1 LEU 18 2HD1 LEU 18 -5.683 9.885 0.744 148 3HD1 LEU 18 3HD1 LEU 18 -6.310 8.983 2.122 149 1HD2 LEU 18 1HD2 LEU 18 -6.716 8.598 -1.313 150 2HD2 LEU 18 2HD2 LEU 18 -6.729 6.837 -1.246 151 3HD2 LEU 18 3HD2 LEU 18 -5.233 7.697 -1.616 152 H SER 19 H SER 19 -1.934 9.175 1.475 153 HA SER 19 HA SER 19 0.161 7.686 0.659 154 1HB SER 19 1HB SER 19 0.319 10.089 0.692 155 2HB SER 19 2HB SER 19 0.236 10.127 2.454 156 HG SER 19 HG SER 19 2.359 9.400 0.773 157 H LYS 20 H LYS 20 -0.819 8.120 4.025 158 HA LYS 20 HA LYS 20 1.417 6.596 5.047 159 1HB LYS 20 1HB LYS 20 0.382 8.483 6.307 160 2HB LYS 20 2HB LYS 20 -1.083 7.527 6.472 161 1HG LYS 20 1HG LYS 20 0.870 5.841 7.429 162 2HG LYS 20 2HG LYS 20 1.393 7.429 7.989 163 1HD LYS 20 1HD LYS 20 -0.004 6.586 9.692 164 2HD LYS 20 2HD LYS 20 -0.986 7.760 8.815 165 1HE LYS 20 1HE LYS 20 -2.476 6.034 8.942 166 2HE LYS 20 2HE LYS 20 -1.677 5.623 7.426 167 1HZ LYS 20 1HZ LYS 20 -1.870 3.693 8.844 168 2HZ LYS 20 2HZ LYS 20 -1.044 4.478 10.093 169 3HZ LYS 20 3HZ LYS 20 -0.239 4.101 8.655 170 H HIS 21 H HIS 21 -1.946 6.039 4.198 171 HA HIS 21 HA HIS 21 -2.040 3.433 5.438 172 1HB HIS 21 1HB HIS 21 -4.152 4.311 5.465 173 2HB HIS 21 2HB HIS 21 -3.935 5.169 3.947 174 HD1 HIS 21 HD1 HIS 21 -5.797 2.439 5.299 175 HD2 HIS 21 HD2 HIS 21 -3.875 3.166 1.696 176 HE1 HIS 21 HE1 HIS 21 -6.855 0.884 3.605 177 H ILE 22 H ILE 22 -1.353 4.700 2.224 178 HA ILE 22 HA ILE 22 -1.701 2.259 0.843 179 HB ILE 22 HB ILE 22 0.016 3.336 -0.805 180 1HG1 ILE 22 1HG1 ILE 22 -0.866 5.974 -0.085 181 2HG1 ILE 22 2HG1 ILE 22 0.005 5.234 1.251 182 1HG2 ILE 22 1HG2 ILE 22 -2.120 3.134 -1.625 183 2HG2 ILE 22 2HG2 ILE 22 -1.961 4.890 -1.563 184 3HG2 ILE 22 3HG2 ILE 22 -2.835 4.039 -0.289 185 1HD1 ILE 22 1HD1 ILE 22 1.921 4.843 -0.154 186 2HD1 ILE 22 2HD1 ILE 22 1.458 6.543 -0.234 187 3HD1 ILE 22 3HD1 ILE 22 1.044 5.454 -1.558 188 H THR 23 H THR 23 1.162 3.722 2.285 189 HA THR 23 HA THR 23 3.027 1.881 1.390 190 HB THR 23 HB THR 23 3.028 3.255 4.087 191 HG1 THR 23 HG1 THR 23 3.062 4.952 2.843 192 1HG2 THR 23 1HG2 THR 23 5.237 2.056 2.449 193 2HG2 THR 23 2HG2 THR 23 4.806 1.722 4.126 194 3HG2 THR 23 3HG2 THR 23 5.522 3.273 3.693 195 H LEU 24 H LEU 24 0.546 1.414 3.739 196 HA LEU 24 HA LEU 24 1.750 -1.130 4.602 197 1HB LEU 24 1HB LEU 24 -0.002 -1.097 6.379 198 2HB LEU 24 2HB LEU 24 1.141 0.234 6.472 199 HG LEU 24 HG LEU 24 -0.804 1.319 4.939 200 1HD1 LEU 24 1HD1 LEU 24 -2.037 -0.951 5.804 201 2HD1 LEU 24 2HD1 LEU 24 -2.857 0.524 5.291 202 3HD1 LEU 24 3HD1 LEU 24 -2.554 0.234 7.005 203 1HD2 LEU 24 1HD2 LEU 24 -0.787 1.377 7.948 204 2HD2 LEU 24 2HD2 LEU 24 -1.402 2.621 6.859 205 3HD2 LEU 24 3HD2 LEU 24 0.328 2.284 6.924 206 H HIS 25 H HIS 25 -1.190 0.313 3.259 207 HA HIS 25 HA HIS 25 -2.558 -2.176 3.014 208 1HB HIS 25 1HB HIS 25 -4.306 -0.781 2.883 209 2HB HIS 25 2HB HIS 25 -3.233 0.594 2.752 210 HD1 HIS 25 HD1 HIS 25 -5.168 -1.827 0.591 211 HD2 HIS 25 HD2 HIS 25 -3.141 1.797 0.301 212 HE1 HIS 25 HE1 HIS 25 -5.746 -0.863 -1.675 213 H GLU 26 H GLU 26 -0.449 -0.299 0.949 214 HA GLU 26 HA GLU 26 -1.081 -1.948 -1.370 215 1HB GLU 26 1HB GLU 26 -0.677 0.480 -1.643 216 2HB GLU 26 2HB GLU 26 0.959 0.263 -1.042 217 1HG GLU 26 1HG GLU 26 1.163 0.378 -3.364 218 2HG GLU 26 2HG GLU 26 1.309 -1.334 -2.973 219 H LEU 27 H LEU 27 1.143 -1.890 1.267 220 HA LEU 27 HA LEU 27 2.934 -3.747 -0.169 221 1HB LEU 27 1HB LEU 27 3.411 -2.147 2.345 222 2HB LEU 27 2HB LEU 27 4.557 -3.272 1.644 223 1HD1 LEU 27 1HD1 LEU 27 4.184 -2.400 -1.359 224 2HD1 LEU 27 2HD1 LEU 27 5.646 -2.813 -0.462 225 3HD1 LEU 27 3HD1 LEU 27 5.501 -1.233 -1.233 226 1HD2 LEU 27 1HD2 LEU 27 2.890 -0.595 -0.769 227 2HD2 LEU 27 2HD2 LEU 27 3.719 0.576 0.254 228 3HD2 LEU 27 3HD2 LEU 27 2.474 -0.472 0.941 229 H LEU 28 H LEU 28 1.945 -3.321 3.242 230 HA LEU 28 HA LEU 28 2.291 -6.027 3.925 231 1HB LEU 28 1HB LEU 28 1.444 -3.626 5.219 232 2HB LEU 28 2HB LEU 28 0.294 -4.893 5.600 233 HG LEU 28 HG LEU 28 2.354 -6.305 6.238 234 1HD1 LEU 28 1HD1 LEU 28 4.293 -5.020 6.974 235 2HD1 LEU 28 2HD1 LEU 28 3.567 -3.546 6.331 236 3HD1 LEU 28 3HD1 LEU 28 4.035 -4.848 5.237 237 1HD2 LEU 28 1HD2 LEU 28 2.355 -5.381 8.492 238 2HD2 LEU 28 2HD2 LEU 28 0.719 -5.432 7.836 239 3HD2 LEU 28 3HD2 LEU 28 1.595 -3.903 7.897 240 H GLY 29 H GLY 29 -0.472 -4.273 2.629 241 1HA GLY 29 1HA GLY 29 -2.307 -5.147 1.513 242 2HA GLY 29 2HA GLY 29 -1.754 -6.763 1.924 243 H GLU 30 H GLU 30 -2.486 -4.024 4.071 244 HA GLU 30 HA GLU 30 -4.652 -5.641 5.241 245 1HB GLU 30 1HB GLU 30 -2.438 -5.345 6.585 246 2HB GLU 30 2HB GLU 30 -3.040 -3.722 6.891 247 1HG GLU 30 1HG GLU 30 -4.496 -6.271 7.563 248 2HG GLU 30 2HG GLU 30 -3.571 -5.292 8.700 249 H GLU 31 H GLU 31 -6.384 -4.655 4.340 250 HA GLU 31 HA GLU 31 -6.626 -1.737 4.626 251 1HB GLU 31 1HB GLU 31 -6.952 -3.054 2.368 252 2HB GLU 31 2HB GLU 31 -8.548 -3.385 3.027 253 1HG GLU 31 1HG GLU 31 -7.377 -0.639 2.639 254 2HG GLU 31 2HG GLU 31 -8.493 -1.430 1.529 255 H ARG 32 H ARG 32 -7.848 -0.999 6.238 256 HA ARG 32 HA ARG 32 -9.358 -2.711 7.916 257 1HB ARG 32 1HB ARG 32 -8.245 -0.440 8.469 258 2HB ARG 32 2HB ARG 32 -9.723 0.273 7.837 259 1HG ARG 32 1HG ARG 32 -10.482 -1.757 9.653 260 2HG ARG 32 2HG ARG 32 -9.215 -0.801 10.423 261 1HD ARG 32 1HD ARG 32 -11.190 0.301 11.003 262 2HD ARG 32 2HD ARG 32 -10.551 1.244 9.658 263 HE ARG 32 HE ARG 32 -12.417 -0.791 8.856 264 1HH1 ARG 32 1HH1 ARG 32 -12.105 2.503 10.001 265 2HH1 ARG 32 2HH1 ARG 32 -13.620 3.008 9.332 266 1HH2 ARG 32 1HH2 ARG 32 -14.413 -0.119 7.979 267 2HH2 ARG 32 2HH2 ARG 32 -14.930 1.520 8.186 268 H ARG 33 H ARG 33 -11.112 -3.713 7.155 269 HA ARG 33 HA ARG 33 -12.908 -2.445 5.284 270 1HB ARG 33 1HB ARG 33 -14.174 -4.574 5.420 271 2HB ARG 33 2HB ARG 33 -12.481 -4.805 5.012 272 1HG ARG 33 1HG ARG 33 -12.200 -6.164 6.735 273 2HG ARG 33 2HG ARG 33 -12.812 -4.946 7.855 274 1HD ARG 33 1HD ARG 33 -15.139 -5.656 7.089 275 2HD ARG 33 2HD ARG 33 -14.348 -7.050 6.358 276 HE ARG 33 HE ARG 33 -13.989 -7.930 8.456 277 1HH1 ARG 33 1HH1 ARG 33 -15.154 -4.640 8.767 278 2HH1 ARG 33 2HH1 ARG 33 -15.436 -4.773 10.469 279 1HH2 ARG 33 1HH2 ARG 33 -14.363 -8.096 10.698 280 2HH2 ARG 33 2HH2 ARG 33 -14.987 -6.732 11.566 Start of MODEL 19 1 H TYR 1 H TYR 1 -13.208 15.136 0.299 2 HA TYR 1 HA TYR 1 -12.439 12.937 1.055 3 1HB TYR 1 1HB TYR 1 -15.433 12.519 1.092 4 2HB TYR 1 2HB TYR 1 -14.289 11.185 0.995 5 HD1 TYR 1 HD1 TYR 1 -12.993 10.518 2.918 6 HD2 TYR 1 HD2 TYR 1 -15.616 13.861 3.135 7 HE1 TYR 1 HE1 TYR 1 -12.803 10.500 5.370 8 HE2 TYR 1 HE2 TYR 1 -15.433 13.853 5.586 9 HH TYR 1 HH TYR 1 -14.754 11.705 7.376 10 H LYS 2 H LYS 2 -11.428 13.204 -0.929 11 HA LYS 2 HA LYS 2 -12.743 11.914 -3.167 12 1HB LYS 2 1HB LYS 2 -13.113 14.540 -3.127 13 2HB LYS 2 2HB LYS 2 -11.494 14.549 -3.809 14 1HG LYS 2 1HG LYS 2 -12.866 14.564 -5.675 15 2HG LYS 2 2HG LYS 2 -12.424 12.864 -5.512 16 1HD LYS 2 1HD LYS 2 -14.642 12.519 -5.699 17 2HD LYS 2 2HD LYS 2 -14.665 12.955 -3.990 18 1HE LYS 2 1HE LYS 2 -14.919 15.038 -6.134 19 2HE LYS 2 2HE LYS 2 -16.320 14.124 -5.579 20 1HZ LYS 2 1HZ LYS 2 -14.593 15.931 -3.985 21 2HZ LYS 2 2HZ LYS 2 -15.714 14.878 -3.282 22 3HZ LYS 2 3HZ LYS 2 -16.241 16.104 -4.321 23 H PHE 3 H PHE 3 -10.766 10.767 -1.847 24 HA PHE 3 HA PHE 3 -8.595 10.761 -3.775 25 1HB PHE 3 1HB PHE 3 -8.170 12.373 -1.691 26 2HB PHE 3 2HB PHE 3 -7.717 10.855 -0.926 27 HD1 PHE 3 HD1 PHE 3 -6.834 13.331 -3.455 28 HD2 PHE 3 HD2 PHE 3 -5.768 9.618 -1.682 29 HE1 PHE 3 HE1 PHE 3 -4.599 13.488 -4.470 30 HE2 PHE 3 HE2 PHE 3 -3.530 9.761 -2.688 31 HZ PHE 3 HZ PHE 3 -2.944 11.705 -4.089 32 H ALA 4 H ALA 4 -8.496 8.684 -4.332 33 HA ALA 4 HA ALA 4 -8.816 6.653 -2.253 34 1HB ALA 4 1HB ALA 4 -9.449 6.422 -5.187 35 2HB ALA 4 2HB ALA 4 -10.622 6.589 -3.881 36 3HB ALA 4 3HB ALA 4 -9.627 5.136 -3.993 37 H CYS 5 H CYS 5 -7.377 4.961 -2.126 38 HA CYS 5 HA CYS 5 -4.733 5.418 -2.961 39 1HB CYS 5 1HB CYS 5 -5.955 2.799 -2.070 40 2HB CYS 5 2HB CYS 5 -4.245 3.216 -2.051 41 HG CYS 5 HG CYS 5 -6.039 3.661 0.204 42 HA PRO 6 HA PRO 6 -4.432 3.744 -7.030 43 1HB PRO 6 1HB PRO 6 -1.973 2.321 -6.219 44 2HB PRO 6 2HB PRO 6 -2.194 3.579 -7.439 45 1HG PRO 6 1HG PRO 6 -0.952 4.086 -5.122 46 2HG PRO 6 2HG PRO 6 -1.990 5.292 -5.902 47 1HD PRO 6 1HD PRO 6 -2.580 3.505 -3.575 48 2HD PRO 6 2HD PRO 6 -3.009 5.209 -3.824 49 H GLU 7 H GLU 7 -4.250 1.612 -4.267 50 HA GLU 7 HA GLU 7 -4.750 -0.734 -5.942 51 1HB GLU 7 1HB GLU 7 -2.975 -0.776 -4.166 52 2HB GLU 7 2HB GLU 7 -4.253 -0.650 -2.969 53 1HG GLU 7 1HG GLU 7 -5.143 -2.757 -4.384 54 2HG GLU 7 2HG GLU 7 -3.404 -2.942 -4.605 55 H CYS 8 H CYS 8 -6.142 0.829 -3.012 56 HA CYS 8 HA CYS 8 -8.605 -0.681 -3.516 57 1HB CYS 8 1HB CYS 8 -9.294 -0.151 -1.270 58 2HB CYS 8 2HB CYS 8 -7.704 -0.856 -1.251 59 HG CYS 8 HG CYS 8 -7.698 1.164 0.370 60 HA PRO 9 HA PRO 9 -10.977 2.807 -4.624 61 1HB PRO 9 1HB PRO 9 -13.421 1.903 -4.049 62 2HB PRO 9 2HB PRO 9 -12.419 1.106 -5.267 63 1HG PRO 9 1HG PRO 9 -12.980 0.293 -2.448 64 2HG PRO 9 2HG PRO 9 -12.822 -0.714 -3.897 65 1HD PRO 9 1HD PRO 9 -10.813 -0.271 -1.998 66 2HD PRO 9 2HD PRO 9 -10.563 -0.899 -3.632 67 H LYS 10 H LYS 10 -10.605 2.020 -1.338 68 HA LYS 10 HA LYS 10 -12.545 3.490 -0.026 69 1HB LYS 10 1HB LYS 10 -10.004 2.292 0.638 70 2HB LYS 10 2HB LYS 10 -10.192 3.830 1.468 71 1HG LYS 10 1HG LYS 10 -11.043 2.189 2.922 72 2HG LYS 10 2HG LYS 10 -12.447 3.007 2.235 73 1HD LYS 10 1HD LYS 10 -13.071 0.796 2.039 74 2HD LYS 10 2HD LYS 10 -12.335 1.088 0.462 75 1HE LYS 10 1HE LYS 10 -11.351 -0.906 1.074 76 2HE LYS 10 2HE LYS 10 -10.158 0.266 1.630 77 1HZ LYS 10 1HZ LYS 10 -11.042 0.088 3.856 78 2HZ LYS 10 2HZ LYS 10 -10.615 -1.447 3.290 79 3HZ LYS 10 3HZ LYS 10 -12.242 -0.988 3.337 80 H ARG 11 H ARG 11 -12.985 5.562 0.183 81 HA ARG 11 HA ARG 11 -11.107 7.527 -0.902 82 1HB ARG 11 1HB ARG 11 -13.023 9.073 -0.925 83 2HB ARG 11 2HB ARG 11 -13.354 7.606 -1.835 84 1HG ARG 11 1HG ARG 11 -14.273 7.049 0.727 85 2HG ARG 11 2HG ARG 11 -14.740 8.726 0.440 86 1HD ARG 11 1HD ARG 11 -16.244 8.171 -1.138 87 2HD ARG 11 2HD ARG 11 -15.214 6.913 -1.821 88 HE ARG 11 HE ARG 11 -17.214 6.608 0.256 89 1HH1 ARG 11 1HH1 ARG 11 -14.492 5.161 -1.415 90 2HH1 ARG 11 2HH1 ARG 11 -14.914 3.547 -0.954 91 1HH2 ARG 11 1HH2 ARG 11 -17.759 4.479 0.856 92 2HH2 ARG 11 2HH2 ARG 11 -16.768 3.158 0.333 93 H PHE 12 H PHE 12 -9.870 8.622 0.439 94 HA PHE 12 HA PHE 12 -10.548 8.735 3.283 95 1HB PHE 12 1HB PHE 12 -8.000 9.540 1.866 96 2HB PHE 12 2HB PHE 12 -8.233 9.499 3.603 97 HD1 PHE 12 HD1 PHE 12 -6.982 7.842 4.542 98 HD2 PHE 12 HD2 PHE 12 -8.952 7.040 0.854 99 HE1 PHE 12 HE1 PHE 12 -6.138 5.534 4.594 100 HE2 PHE 12 HE2 PHE 12 -8.116 4.729 0.907 101 HZ PHE 12 HZ PHE 12 -6.700 3.967 2.777 102 H MET 13 H MET 13 -9.505 10.953 4.249 103 HA MET 13 HA MET 13 -11.219 13.031 3.197 104 1HB MET 13 1HB MET 13 -10.389 12.380 5.723 105 2HB MET 13 2HB MET 13 -9.356 13.755 5.353 106 1HG MET 13 1HG MET 13 -11.969 14.437 4.538 107 2HG MET 13 2HG MET 13 -12.089 13.720 6.144 108 1HE MET 13 1HE MET 13 -12.700 17.047 5.400 109 2HE MET 13 2HE MET 13 -12.280 17.444 7.065 110 3HE MET 13 3HE MET 13 -13.168 15.962 6.710 111 H ARG 14 H ARG 14 -7.729 12.471 3.544 112 HA ARG 14 HA ARG 14 -7.259 14.586 1.557 113 1HB ARG 14 1HB ARG 14 -5.853 14.276 4.210 114 2HB ARG 14 2HB ARG 14 -5.184 15.212 2.884 115 1HG ARG 14 1HG ARG 14 -6.286 16.954 3.698 116 2HG ARG 14 2HG ARG 14 -7.769 16.173 3.145 117 1HD ARG 14 1HD ARG 14 -8.417 16.180 5.278 118 2HD ARG 14 2HD ARG 14 -7.223 14.912 5.542 119 HE ARG 14 HE ARG 14 -5.945 17.399 5.736 120 1HH1 ARG 14 1HH1 ARG 14 -8.294 15.474 7.477 121 2HH1 ARG 14 2HH1 ARG 14 -7.901 16.164 9.015 122 1HH2 ARG 14 1HH2 ARG 14 -5.433 18.305 7.766 123 2HH2 ARG 14 2HH2 ARG 14 -6.278 17.770 9.181 124 H SER 15 H SER 15 -5.189 14.415 0.460 125 HA SER 15 HA SER 15 -4.626 11.871 -0.497 126 1HB SER 15 1HB SER 15 -2.595 12.896 -1.484 127 2HB SER 15 2HB SER 15 -4.031 13.884 -1.733 128 HG SER 15 HG SER 15 -2.418 15.235 -1.044 129 H ASP 16 H ASP 16 -3.021 13.705 2.079 130 HA ASP 16 HA ASP 16 -0.878 11.926 2.501 131 1HB ASP 16 1HB ASP 16 -0.953 12.973 4.894 132 2HB ASP 16 2HB ASP 16 -0.517 13.972 3.515 133 H HIS 17 H HIS 17 -4.189 11.933 3.714 134 HA HIS 17 HA HIS 17 -3.954 10.077 5.784 135 1HB HIS 17 1HB HIS 17 -6.227 10.642 3.877 136 2HB HIS 17 2HB HIS 17 -6.369 9.493 5.199 137 HD1 HIS 17 HD1 HIS 17 -8.309 11.204 5.968 138 HD2 HIS 17 HD2 HIS 17 -4.403 12.581 6.267 139 HE1 HIS 17 HE1 HIS 17 -8.411 13.186 7.510 140 HE2 HIS 17 HE2 HIS 17 -6.050 14.058 7.601 141 H LEU 18 H LEU 18 -3.947 9.631 2.318 142 HA LEU 18 HA LEU 18 -4.165 6.735 2.511 143 1HB LEU 18 1HB LEU 18 -3.623 8.491 0.129 144 2HB LEU 18 2HB LEU 18 -3.939 6.772 0.078 145 HG LEU 18 HG LEU 18 -6.202 7.383 1.162 146 1HD1 LEU 18 1HD1 LEU 18 -6.889 9.691 0.204 147 2HD1 LEU 18 2HD1 LEU 18 -5.161 10.037 0.268 148 3HD1 LEU 18 3HD1 LEU 18 -6.031 9.615 1.742 149 1HD2 LEU 18 1HD2 LEU 18 -6.832 8.243 -1.310 150 2HD2 LEU 18 2HD2 LEU 18 -6.523 6.557 -0.900 151 3HD2 LEU 18 3HD2 LEU 18 -5.240 7.547 -1.602 152 H SER 19 H SER 19 -1.845 9.160 1.357 153 HA SER 19 HA SER 19 0.248 7.707 0.536 154 1HB SER 19 1HB SER 19 0.373 10.117 0.575 155 2HB SER 19 2HB SER 19 0.373 10.139 2.339 156 HG SER 19 HG SER 19 2.419 9.439 0.557 157 H LYS 20 H LYS 20 -0.610 8.138 3.944 158 HA LYS 20 HA LYS 20 1.663 6.585 4.848 159 1HB LYS 20 1HB LYS 20 -0.724 7.726 6.315 160 2HB LYS 20 2HB LYS 20 0.574 6.835 7.097 161 1HG LYS 20 1HG LYS 20 1.800 8.854 5.567 162 2HG LYS 20 2HG LYS 20 0.441 9.603 6.407 163 1HD LYS 20 1HD LYS 20 1.660 7.934 8.296 164 2HD LYS 20 2HD LYS 20 2.985 8.730 7.446 165 1HE LYS 20 1HE LYS 20 1.966 10.906 7.893 166 2HE LYS 20 2HE LYS 20 0.632 10.115 8.729 167 1HZ LYS 20 1HZ LYS 20 2.266 10.950 10.290 168 2HZ LYS 20 2HZ LYS 20 3.484 10.038 9.555 169 3HZ LYS 20 3HZ LYS 20 2.211 9.261 10.353 170 H HIS 21 H HIS 21 -1.761 6.105 4.224 171 HA HIS 21 HA HIS 21 -1.856 3.500 5.444 172 1HB HIS 21 1HB HIS 21 -3.947 4.402 5.562 173 2HB HIS 21 2HB HIS 21 -3.763 5.305 4.067 174 HD1 HIS 21 HD1 HIS 21 -5.717 2.651 5.381 175 HD2 HIS 21 HD2 HIS 21 -3.785 3.309 1.772 176 HE1 HIS 21 HE1 HIS 21 -6.865 1.166 3.685 177 H ILE 22 H ILE 22 -1.270 4.743 2.200 178 HA ILE 22 HA ILE 22 -1.743 2.312 0.838 179 HB ILE 22 HB ILE 22 -0.083 3.339 -0.895 180 1HG1 ILE 22 1HG1 ILE 22 -0.819 6.009 -0.178 181 2HG1 ILE 22 2HG1 ILE 22 0.039 5.258 1.163 182 1HG2 ILE 22 1HG2 ILE 22 -2.866 4.217 -0.234 183 2HG2 ILE 22 2HG2 ILE 22 -2.301 3.180 -1.544 184 3HG2 ILE 22 3HG2 ILE 22 -2.013 4.918 -1.609 185 1HD1 ILE 22 1HD1 ILE 22 1.078 5.266 -1.649 186 2HD1 ILE 22 2HD1 ILE 22 1.944 4.832 -0.175 187 3HD1 ILE 22 3HD1 ILE 22 1.470 6.506 -0.459 188 H THR 23 H THR 23 1.250 3.701 2.102 189 HA THR 23 HA THR 23 2.989 1.769 1.141 190 HB THR 23 HB THR 23 3.177 3.219 3.792 191 HG1 THR 23 HG1 THR 23 4.009 3.948 1.184 192 1HG2 THR 23 1HG2 THR 23 4.865 1.584 3.834 193 2HG2 THR 23 2HG2 THR 23 5.653 3.078 3.325 194 3HG2 THR 23 3HG2 THR 23 5.261 1.837 2.134 195 H LEU 24 H LEU 24 0.622 1.437 3.627 196 HA LEU 24 HA LEU 24 1.790 -1.126 4.477 197 1HB LEU 24 1HB LEU 24 0.135 -1.003 6.341 198 2HB LEU 24 2HB LEU 24 1.327 0.283 6.351 199 HG LEU 24 HG LEU 24 -0.655 1.426 4.913 200 1HD1 LEU 24 1HD1 LEU 24 -2.739 0.786 5.458 201 2HD1 LEU 24 2HD1 LEU 24 -2.285 0.325 7.101 202 3HD1 LEU 24 3HD1 LEU 24 -1.953 -0.765 5.754 203 1HD2 LEU 24 1HD2 LEU 24 0.610 2.366 6.826 204 2HD2 LEU 24 2HD2 LEU 24 -0.474 1.501 7.916 205 3HD2 LEU 24 3HD2 LEU 24 -1.109 2.759 6.855 206 H HIS 25 H HIS 25 -1.228 0.378 3.363 207 HA HIS 25 HA HIS 25 -2.668 -2.055 3.194 208 1HB HIS 25 1HB HIS 25 -4.378 -0.620 3.011 209 2HB HIS 25 2HB HIS 25 -3.261 0.718 2.856 210 HD1 HIS 25 HD1 HIS 25 -5.162 -1.746 0.692 211 HD2 HIS 25 HD2 HIS 25 -3.249 1.938 0.433 212 HE1 HIS 25 HE1 HIS 25 -5.728 -0.805 -1.583 213 H GLU 26 H GLU 26 -0.549 -0.336 0.997 214 HA GLU 26 HA GLU 26 -1.301 -1.936 -1.286 215 1HB GLU 26 1HB GLU 26 -0.423 0.365 -1.546 216 2HB GLU 26 2HB GLU 26 1.110 -0.154 -0.860 217 1HG GLU 26 1HG GLU 26 1.419 -0.085 -3.186 218 2HG GLU 26 2HG GLU 26 1.276 -1.790 -2.763 219 H LEU 27 H LEU 27 0.750 -2.265 1.457 220 HA LEU 27 HA LEU 27 2.239 -4.444 0.151 221 1HB LEU 27 1HB LEU 27 2.837 -2.820 2.619 222 2HB LEU 27 2HB LEU 27 3.746 -4.250 2.171 223 1HD1 LEU 27 1HD1 LEU 27 3.936 -3.699 -0.909 224 2HD1 LEU 27 2HD1 LEU 27 5.152 -4.292 0.222 225 3HD1 LEU 27 3HD1 LEU 27 5.459 -2.831 -0.715 226 1HD2 LEU 27 1HD2 LEU 27 3.963 -0.508 0.329 227 2HD2 LEU 27 2HD2 LEU 27 2.446 -1.184 0.928 228 3HD2 LEU 27 3HD2 LEU 27 3.022 -1.600 -0.687 229 H LEU 28 H LEU 28 1.850 -4.197 3.643 230 HA LEU 28 HA LEU 28 0.470 -6.792 3.584 231 1HB LEU 28 1HB LEU 28 2.106 -5.488 5.759 232 2HB LEU 28 2HB LEU 28 1.257 -7.012 5.937 233 HG LEU 28 HG LEU 28 3.470 -6.511 3.944 234 1HD1 LEU 28 1HD1 LEU 28 3.566 -8.031 6.544 235 2HD1 LEU 28 2HD1 LEU 28 4.240 -6.421 6.288 236 3HD1 LEU 28 3HD1 LEU 28 4.890 -7.800 5.402 237 1HD2 LEU 28 1HD2 LEU 28 1.955 -8.990 4.744 238 2HD2 LEU 28 2HD2 LEU 28 3.452 -9.008 3.811 239 3HD2 LEU 28 3HD2 LEU 28 2.014 -8.230 3.152 240 H GLY 29 H GLY 29 -1.643 -6.744 3.940 241 1HA GLY 29 1HA GLY 29 -2.953 -4.454 5.067 242 2HA GLY 29 2HA GLY 29 -3.719 -5.958 4.578 243 H GLU 30 H GLU 30 -2.658 -4.060 7.186 244 HA GLU 30 HA GLU 30 -2.545 -6.201 9.125 245 1HB GLU 30 1HB GLU 30 -2.670 -3.232 9.668 246 2HB GLU 30 2HB GLU 30 -2.101 -4.491 10.753 247 1HG GLU 30 1HG GLU 30 -0.055 -4.020 10.046 248 2HG GLU 30 2HG GLU 30 -0.500 -4.776 8.516 249 H GLU 31 H GLU 31 -3.964 -6.380 10.954 250 HA GLU 31 HA GLU 31 -6.722 -5.595 10.302 251 1HB GLU 31 1HB GLU 31 -7.318 -7.418 11.988 252 2HB GLU 31 2HB GLU 31 -6.641 -7.939 10.453 253 1HG GLU 31 1HG GLU 31 -5.665 -9.239 12.193 254 2HG GLU 31 2HG GLU 31 -4.430 -8.154 11.558 255 H ARG 32 H ARG 32 -8.168 -5.087 12.125 256 HA ARG 32 HA ARG 32 -6.745 -3.496 14.147 257 1HB ARG 32 1HB ARG 32 -8.672 -2.680 12.424 258 2HB ARG 32 2HB ARG 32 -9.659 -3.130 13.808 259 1HG ARG 32 1HG ARG 32 -8.455 -1.603 15.227 260 2HG ARG 32 2HG ARG 32 -7.328 -1.228 13.922 261 1HD ARG 32 1HD ARG 32 -10.295 -0.742 13.743 262 2HD ARG 32 2HD ARG 32 -9.150 0.469 14.317 263 HE ARG 32 HE ARG 32 -9.574 -0.375 11.597 264 1HH1 ARG 32 1HH1 ARG 32 -7.325 1.141 13.814 265 2HH1 ARG 32 2HH1 ARG 32 -6.469 1.978 12.565 266 1HH2 ARG 32 1HH2 ARG 32 -8.437 0.730 9.956 267 2HH2 ARG 32 2HH2 ARG 32 -7.098 1.745 10.377 268 H ARG 33 H ARG 33 -7.114 -3.761 16.305 269 HA ARG 33 HA ARG 33 -8.320 -6.256 17.119 270 1HB ARG 33 1HB ARG 33 -6.172 -5.182 18.061 271 2HB ARG 33 2HB ARG 33 -7.253 -4.151 18.986 272 1HG ARG 33 1HG ARG 33 -6.737 -5.879 20.448 273 2HG ARG 33 2HG ARG 33 -8.321 -6.328 19.809 274 1HD ARG 33 1HD ARG 33 -7.157 -7.767 18.136 275 2HD ARG 33 2HD ARG 33 -5.638 -7.412 18.958 276 HE ARG 33 HE ARG 33 -7.723 -9.198 19.837 277 1HH1 ARG 33 1HH1 ARG 33 -4.962 -7.289 20.844 278 2HH1 ARG 33 2HH1 ARG 33 -4.670 -8.237 22.263 279 1HH2 ARG 33 1HH2 ARG 33 -7.328 -10.443 21.707 280 2HH2 ARG 33 2HH2 ARG 33 -6.011 -10.026 22.753 Start of MODEL 20 1 H TYR 1 H TYR 1 -15.250 13.076 1.050 2 HA TYR 1 HA TYR 1 -12.461 12.148 1.112 3 1HB TYR 1 1HB TYR 1 -15.080 10.697 0.644 4 2HB TYR 1 2HB TYR 1 -13.489 9.963 0.802 5 HD1 TYR 1 HD1 TYR 1 -12.275 10.280 3.058 6 HD2 TYR 1 HD2 TYR 1 -16.437 10.968 2.518 7 HE1 TYR 1 HE1 TYR 1 -12.619 10.056 5.481 8 HE2 TYR 1 HE2 TYR 1 -16.795 10.745 4.940 9 HH TYR 1 HH TYR 1 -15.183 9.359 6.920 10 H LYS 2 H LYS 2 -11.491 12.829 -0.713 11 HA LYS 2 HA LYS 2 -12.770 12.142 -3.260 12 1HB LYS 2 1HB LYS 2 -11.780 14.335 -4.182 13 2HB LYS 2 2HB LYS 2 -13.261 14.427 -3.243 14 1HG LYS 2 1HG LYS 2 -12.035 16.175 -2.391 15 2HG LYS 2 2HG LYS 2 -11.672 14.886 -1.244 16 1HD LYS 2 1HD LYS 2 -9.545 14.494 -2.222 17 2HD LYS 2 2HD LYS 2 -9.930 15.495 -3.624 18 1HE LYS 2 1HE LYS 2 -9.966 16.698 -0.890 19 2HE LYS 2 2HE LYS 2 -8.424 16.432 -1.703 20 1HZ LYS 2 1HZ LYS 2 -9.240 18.646 -2.139 21 2HZ LYS 2 2HZ LYS 2 -10.695 18.038 -2.747 22 3HZ LYS 2 3HZ LYS 2 -9.249 17.749 -3.574 23 H PHE 3 H PHE 3 -10.719 10.788 -1.787 24 HA PHE 3 HA PHE 3 -8.632 10.804 -3.825 25 1HB PHE 3 1HB PHE 3 -8.063 12.263 -1.712 26 2HB PHE 3 2HB PHE 3 -7.771 10.704 -0.956 27 HD1 PHE 3 HD1 PHE 3 -6.215 13.337 -2.490 28 HD2 PHE 3 HD2 PHE 3 -6.294 9.084 -2.597 29 HE1 PHE 3 HE1 PHE 3 -3.936 13.320 -3.406 30 HE2 PHE 3 HE2 PHE 3 -4.008 9.056 -3.506 31 HZ PHE 3 HZ PHE 3 -2.828 11.180 -3.919 32 H ALA 4 H ALA 4 -8.753 8.764 -4.543 33 HA ALA 4 HA ALA 4 -9.165 6.614 -2.612 34 1HB ALA 4 1HB ALA 4 -10.847 6.673 -4.339 35 2HB ALA 4 2HB ALA 4 -9.840 5.239 -4.546 36 3HB ALA 4 3HB ALA 4 -9.604 6.642 -5.590 37 H CYS 5 H CYS 5 -7.599 5.162 -2.216 38 HA CYS 5 HA CYS 5 -4.968 5.542 -3.036 39 1HB CYS 5 1HB CYS 5 -6.132 2.901 -2.148 40 2HB CYS 5 2HB CYS 5 -4.466 3.442 -1.996 41 HG CYS 5 HG CYS 5 -5.875 3.640 0.277 42 HA PRO 6 HA PRO 6 -4.636 3.753 -7.054 43 1HB PRO 6 1HB PRO 6 -2.144 2.646 -6.948 44 2HB PRO 6 2HB PRO 6 -2.435 4.382 -7.105 45 1HG PRO 6 1HG PRO 6 -1.770 2.786 -4.663 46 2HG PRO 6 2HG PRO 6 -1.145 4.365 -5.173 47 1HD PRO 6 1HD PRO 6 -3.062 4.115 -3.292 48 2HD PRO 6 2HD PRO 6 -3.012 5.489 -4.412 49 H GLU 7 H GLU 7 -4.433 1.754 -4.228 50 HA GLU 7 HA GLU 7 -4.694 -0.664 -5.873 51 1HB GLU 7 1HB GLU 7 -2.831 -0.577 -4.213 52 2HB GLU 7 2HB GLU 7 -4.030 -0.497 -2.933 53 1HG GLU 7 1HG GLU 7 -4.493 -2.716 -4.745 54 2HG GLU 7 2HG GLU 7 -2.902 -2.777 -3.988 55 H CYS 8 H CYS 8 -6.132 0.920 -2.984 56 HA CYS 8 HA CYS 8 -8.460 -0.841 -3.332 57 1HB CYS 8 1HB CYS 8 -9.085 -0.409 -1.077 58 2HB CYS 8 2HB CYS 8 -7.405 -0.847 -1.096 59 HG CYS 8 HG CYS 8 -7.249 1.151 0.362 60 HA PRO 9 HA PRO 9 -11.168 2.387 -4.417 61 1HB PRO 9 1HB PRO 9 -13.497 1.422 -3.507 62 2HB PRO 9 2HB PRO 9 -12.594 0.611 -4.793 63 1HG PRO 9 1HG PRO 9 -12.810 -0.082 -1.899 64 2HG PRO 9 2HG PRO 9 -12.731 -1.153 -3.308 65 1HD PRO 9 1HD PRO 9 -10.583 -0.508 -1.642 66 2HD PRO 9 2HD PRO 9 -10.449 -1.193 -3.264 67 H LYS 10 H LYS 10 -10.581 1.799 -1.080 68 HA LYS 10 HA LYS 10 -12.435 3.434 0.188 69 1HB LYS 10 1HB LYS 10 -10.177 1.990 0.957 70 2HB LYS 10 2HB LYS 10 -9.801 3.652 1.395 71 1HG LYS 10 1HG LYS 10 -12.440 2.482 2.155 72 2HG LYS 10 2HG LYS 10 -10.998 2.094 3.093 73 1HD LYS 10 1HD LYS 10 -11.520 3.959 4.240 74 2HD LYS 10 2HD LYS 10 -10.768 4.792 2.878 75 1HE LYS 10 1HE LYS 10 -12.778 5.899 3.014 76 2HE LYS 10 2HE LYS 10 -13.166 4.639 1.845 77 1HZ LYS 10 1HZ LYS 10 -13.727 4.450 4.754 78 2HZ LYS 10 2HZ LYS 10 -14.210 3.356 3.558 79 3HZ LYS 10 3HZ LYS 10 -14.863 4.916 3.589 80 H ARG 11 H ARG 11 -12.819 5.527 0.095 81 HA ARG 11 HA ARG 11 -10.816 7.295 -1.094 82 1HB ARG 11 1HB ARG 11 -12.724 8.927 -1.238 83 2HB ARG 11 2HB ARG 11 -12.928 7.463 -2.186 84 1HG ARG 11 1HG ARG 11 -14.054 7.203 0.476 85 2HG ARG 11 2HG ARG 11 -14.751 8.553 -0.422 86 1HD ARG 11 1HD ARG 11 -15.170 7.007 -2.318 87 2HD ARG 11 2HD ARG 11 -14.590 5.677 -1.316 88 HE ARG 11 HE ARG 11 -17.136 7.030 -1.125 89 1HH1 ARG 11 1HH1 ARG 11 -14.832 4.957 0.509 90 2HH1 ARG 11 2HH1 ARG 11 -16.014 4.289 1.583 91 1HH2 ARG 11 1HH2 ARG 11 -18.684 6.143 0.291 92 2HH2 ARG 11 2HH2 ARG 11 -18.199 4.960 1.459 93 H PHE 12 H PHE 12 -9.566 8.434 0.192 94 HA PHE 12 HA PHE 12 -10.362 8.925 2.961 95 1HB PHE 12 1HB PHE 12 -7.708 9.405 1.580 96 2HB PHE 12 2HB PHE 12 -8.016 9.631 3.293 97 HD1 PHE 12 HD1 PHE 12 -6.895 8.052 4.515 98 HD2 PHE 12 HD2 PHE 12 -8.787 6.841 0.900 99 HE1 PHE 12 HE1 PHE 12 -6.202 5.730 4.931 100 HE2 PHE 12 HE2 PHE 12 -8.104 4.519 1.315 101 HZ PHE 12 HZ PHE 12 -6.798 3.953 3.328 102 H MET 13 H MET 13 -10.033 11.095 3.893 103 HA MET 13 HA MET 13 -11.123 13.103 2.136 104 1HB MET 13 1HB MET 13 -11.478 14.427 4.077 105 2HB MET 13 2HB MET 13 -11.869 12.769 4.504 106 1HG MET 13 1HG MET 13 -10.411 12.793 6.164 107 2HG MET 13 2HG MET 13 -9.113 13.294 5.082 108 1HE MET 13 1HE MET 13 -11.032 13.798 7.917 109 2HE MET 13 2HE MET 13 -11.117 15.513 8.318 110 3HE MET 13 3HE MET 13 -9.587 14.648 8.467 111 H ARG 14 H ARG 14 -7.951 12.303 3.280 112 HA ARG 14 HA ARG 14 -6.936 14.789 2.064 113 1HB ARG 14 1HB ARG 14 -5.880 13.444 4.558 114 2HB ARG 14 2HB ARG 14 -5.111 14.796 3.742 115 1HG ARG 14 1HG ARG 14 -7.144 16.147 4.172 116 2HG ARG 14 2HG ARG 14 -7.793 14.797 5.103 117 1HD ARG 14 1HD ARG 14 -6.845 16.133 6.742 118 2HD ARG 14 2HD ARG 14 -5.579 14.949 6.427 119 HE ARG 14 HE ARG 14 -5.409 17.421 4.918 120 1HH1 ARG 14 1HH1 ARG 14 -4.354 15.645 7.749 121 2HH1 ARG 14 2HH1 ARG 14 -2.936 16.610 7.974 122 1HH2 ARG 14 1HH2 ARG 14 -3.539 18.689 5.227 123 2HH2 ARG 14 2HH2 ARG 14 -2.473 18.336 6.546 124 H SER 15 H SER 15 -4.815 14.669 1.156 125 HA SER 15 HA SER 15 -4.329 12.245 -0.263 126 1HB SER 15 1HB SER 15 -3.830 14.483 -1.205 127 2HB SER 15 2HB SER 15 -2.558 14.692 -0.002 128 HG SER 15 HG SER 15 -1.968 13.864 -2.190 129 H ASP 16 H ASP 16 -3.044 13.661 2.667 130 HA ASP 16 HA ASP 16 -0.793 11.864 2.825 131 1HB ASP 16 1HB ASP 16 -0.616 12.800 5.187 132 2HB ASP 16 2HB ASP 16 -0.437 13.957 3.875 133 H HIS 17 H HIS 17 -4.091 11.979 3.973 134 HA HIS 17 HA HIS 17 -4.052 10.121 6.030 135 1HB HIS 17 1HB HIS 17 -6.121 10.964 4.035 136 2HB HIS 17 2HB HIS 17 -6.457 9.595 5.087 137 HD1 HIS 17 HD1 HIS 17 -8.392 11.353 5.895 138 HD2 HIS 17 HD2 HIS 17 -4.479 12.193 7.009 139 HE1 HIS 17 HE1 HIS 17 -8.570 12.992 7.793 140 HE2 HIS 17 HE2 HIS 17 -6.188 13.557 8.388 141 H LEU 18 H LEU 18 -4.120 9.600 2.536 142 HA LEU 18 HA LEU 18 -4.231 6.714 2.864 143 1HB LEU 18 1HB LEU 18 -3.588 7.668 0.198 144 2HB LEU 18 2HB LEU 18 -4.867 6.595 0.720 145 HG LEU 18 HG LEU 18 -5.968 8.877 1.504 146 1HD1 LEU 18 1HD1 LEU 18 -4.264 10.406 0.951 147 2HD1 LEU 18 2HD1 LEU 18 -5.455 10.561 -0.334 148 3HD1 LEU 18 3HD1 LEU 18 -3.974 9.645 -0.610 149 1HD2 LEU 18 1HD2 LEU 18 -7.113 7.493 0.018 150 2HD2 LEU 18 2HD2 LEU 18 -5.856 7.624 -1.209 151 3HD2 LEU 18 3HD2 LEU 18 -6.906 9.000 -0.870 152 H SER 19 H SER 19 -2.052 9.177 1.534 153 HA SER 19 HA SER 19 0.026 7.835 0.566 154 1HB SER 19 1HB SER 19 0.091 10.247 0.763 155 2HB SER 19 2HB SER 19 0.232 10.142 2.518 156 HG SER 19 HG SER 19 2.140 9.647 0.535 157 H LYS 20 H LYS 20 -0.554 8.091 4.068 158 HA LYS 20 HA LYS 20 1.782 6.495 4.676 159 1HB LYS 20 1HB LYS 20 0.695 8.338 6.148 160 2HB LYS 20 2HB LYS 20 -0.447 7.084 6.610 161 1HG LYS 20 1HG LYS 20 1.483 5.691 7.343 162 2HG LYS 20 2HG LYS 20 2.535 7.070 7.020 163 1HD LYS 20 1HD LYS 20 2.138 7.667 9.139 164 2HD LYS 20 2HD LYS 20 0.544 8.165 8.571 165 1HE LYS 20 1HE LYS 20 -0.495 6.340 9.462 166 2HE LYS 20 2HE LYS 20 0.920 5.306 9.275 167 1HZ LYS 20 1HZ LYS 20 0.440 5.785 11.602 168 2HZ LYS 20 2HZ LYS 20 0.618 7.443 11.317 169 3HZ LYS 20 3HZ LYS 20 1.947 6.409 11.151 170 H HIS 21 H HIS 21 -1.722 6.052 4.545 171 HA HIS 21 HA HIS 21 -1.708 3.368 5.486 172 1HB HIS 21 1HB HIS 21 -3.793 4.221 5.806 173 2HB HIS 21 2HB HIS 21 -3.707 5.255 4.389 174 HD1 HIS 21 HD1 HIS 21 -5.542 2.446 5.586 175 HD2 HIS 21 HD2 HIS 21 -3.902 3.507 1.929 176 HE1 HIS 21 HE1 HIS 21 -6.793 1.110 3.836 177 H ILE 22 H ILE 22 -1.356 4.794 2.270 178 HA ILE 22 HA ILE 22 -1.944 2.432 0.839 179 HB ILE 22 HB ILE 22 -0.390 3.503 -0.965 180 1HG1 ILE 22 1HG1 ILE 22 -1.031 6.156 -0.200 181 2HG1 ILE 22 2HG1 ILE 22 -0.182 5.401 1.146 182 1HG2 ILE 22 1HG2 ILE 22 -3.111 4.387 -0.090 183 2HG2 ILE 22 2HG2 ILE 22 -2.651 3.358 -1.446 184 3HG2 ILE 22 3HG2 ILE 22 -2.349 5.094 -1.515 185 1HD1 ILE 22 1HD1 ILE 22 1.714 4.941 -0.184 186 2HD1 ILE 22 2HD1 ILE 22 1.255 6.612 -0.510 187 3HD1 ILE 22 3HD1 ILE 22 0.850 5.345 -1.668 188 H THR 23 H THR 23 1.171 3.741 1.894 189 HA THR 23 HA THR 23 2.785 1.794 0.769 190 HB THR 23 HB THR 23 3.311 3.968 2.215 191 HG1 THR 23 HG1 THR 23 5.021 3.233 1.200 192 1HG2 THR 23 1HG2 THR 23 4.181 3.585 4.355 193 2HG2 THR 23 2HG2 THR 23 4.048 1.833 4.189 194 3HG2 THR 23 3HG2 THR 23 2.593 2.819 4.348 195 H LEU 24 H LEU 24 0.723 1.544 3.567 196 HA LEU 24 HA LEU 24 1.837 -1.073 4.264 197 1HB LEU 24 1HB LEU 24 0.292 -0.940 6.218 198 2HB LEU 24 2HB LEU 24 1.491 0.342 6.158 199 HG LEU 24 HG LEU 24 -0.556 1.517 4.851 200 1HD1 LEU 24 1HD1 LEU 24 -1.792 -0.717 5.808 201 2HD1 LEU 24 2HD1 LEU 24 -2.597 0.798 5.391 202 3HD1 LEU 24 3HD1 LEU 24 -2.141 0.470 7.065 203 1HD2 LEU 24 1HD2 LEU 24 0.765 2.463 6.683 204 2HD2 LEU 24 2HD2 LEU 24 -0.165 1.509 7.837 205 3HD2 LEU 24 3HD2 LEU 24 -0.960 2.766 6.889 206 H HIS 25 H HIS 25 -1.235 0.430 3.284 207 HA HIS 25 HA HIS 25 -2.694 -1.997 3.261 208 1HB HIS 25 1HB HIS 25 -4.431 -0.605 3.019 209 2HB HIS 25 2HB HIS 25 -3.320 0.740 2.943 210 HD1 HIS 25 HD1 HIS 25 -4.932 -1.739 0.535 211 HD2 HIS 25 HD2 HIS 25 -3.521 2.166 0.685 212 HE1 HIS 25 HE1 HIS 25 -5.515 -0.681 -1.682 213 H GLU 26 H GLU 26 -0.677 -0.349 0.897 214 HA GLU 26 HA GLU 26 -1.494 -2.119 -1.249 215 1HB GLU 26 1HB GLU 26 -0.136 -0.863 -2.660 216 2HB GLU 26 2HB GLU 26 -0.637 0.330 -1.473 217 1HG GLU 26 1HG GLU 26 1.566 0.813 -1.513 218 2HG GLU 26 2HG GLU 26 1.618 -0.466 -0.303 219 H LEU 27 H LEU 27 0.864 -2.006 1.290 220 HA LEU 27 HA LEU 27 2.647 -3.944 0.115 221 1HB LEU 27 1HB LEU 27 3.627 -2.416 1.635 222 2HB LEU 27 2HB LEU 27 2.395 -2.703 2.844 223 1HD1 LEU 27 1HD1 LEU 27 3.871 -4.918 4.792 224 2HD1 LEU 27 2HD1 LEU 27 2.908 -5.862 3.657 225 3HD1 LEU 27 3HD1 LEU 27 2.329 -4.289 4.209 226 1HD2 LEU 27 1HD2 LEU 27 4.489 -4.790 0.802 227 2HD2 LEU 27 2HD2 LEU 27 3.814 -6.088 1.786 228 3HD2 LEU 27 3HD2 LEU 27 5.455 -5.515 2.086 229 H LEU 28 H LEU 28 0.493 -4.041 2.971 230 HA LEU 28 HA LEU 28 0.324 -6.959 2.658 231 1HB LEU 28 1HB LEU 28 1.137 -6.072 4.836 232 2HB LEU 28 2HB LEU 28 -0.405 -5.268 5.053 233 HG LEU 28 HG LEU 28 -1.548 -7.430 5.126 234 1HD1 LEU 28 1HD1 LEU 28 -0.194 -9.505 5.254 235 2HD1 LEU 28 2HD1 LEU 28 1.216 -8.572 4.755 236 3HD1 LEU 28 3HD1 LEU 28 -0.162 -8.738 3.667 237 1HD2 LEU 28 1HD2 LEU 28 -0.467 -6.343 7.164 238 2HD2 LEU 28 2HD2 LEU 28 0.788 -7.572 7.008 239 3HD2 LEU 28 3HD2 LEU 28 -0.886 -8.052 7.287 240 H GLY 29 H GLY 29 -1.755 -4.193 3.580 241 1HA GLY 29 1HA GLY 29 -3.856 -3.702 2.630 242 2HA GLY 29 2HA GLY 29 -3.906 -5.324 1.955 243 H GLU 30 H GLU 30 -4.808 -3.301 4.569 244 HA GLU 30 HA GLU 30 -5.839 -5.605 6.081 245 1HB GLU 30 1HB GLU 30 -4.884 -2.902 6.857 246 2HB GLU 30 2HB GLU 30 -6.224 -3.561 7.785 247 1HG GLU 30 1HG GLU 30 -4.005 -4.012 8.775 248 2HG GLU 30 2HG GLU 30 -4.937 -5.466 8.426 249 H GLU 31 H GLU 31 -7.266 -5.156 3.872 250 HA GLU 31 HA GLU 31 -9.593 -3.550 4.679 251 1HB GLU 31 1HB GLU 31 -9.006 -4.702 1.945 252 2HB GLU 31 2HB GLU 31 -10.244 -3.523 2.356 253 1HG GLU 31 1HG GLU 31 -7.337 -2.937 2.781 254 2HG GLU 31 2HG GLU 31 -8.101 -2.708 1.210 255 H ARG 32 H ARG 32 -9.974 -5.397 6.218 256 HA ARG 32 HA ARG 32 -10.784 -7.937 5.230 257 1HB ARG 32 1HB ARG 32 -11.210 -6.552 7.876 258 2HB ARG 32 2HB ARG 32 -11.791 -8.180 7.549 259 1HG ARG 32 1HG ARG 32 -9.534 -8.953 7.178 260 2HG ARG 32 2HG ARG 32 -8.912 -7.313 7.379 261 1HD ARG 32 1HD ARG 32 -10.045 -7.407 9.694 262 2HD ARG 32 2HD ARG 32 -10.092 -9.150 9.435 263 HE ARG 32 HE ARG 32 -7.776 -7.534 10.015 264 1HH1 ARG 32 1HH1 ARG 32 -8.902 -10.580 8.698 265 2HH1 ARG 32 2HH1 ARG 32 -7.399 -11.391 8.971 266 1HH2 ARG 32 1HH2 ARG 32 -5.800 -8.610 10.367 267 2HH2 ARG 32 2HH2 ARG 32 -5.637 -10.276 9.919 268 H ARG 33 H ARG 33 -12.696 -8.642 4.505 269 HA ARG 33 HA ARG 33 -14.990 -6.796 4.647 270 1HB ARG 33 1HB ARG 33 -13.813 -7.450 2.369 271 2HB ARG 33 2HB ARG 33 -14.804 -8.892 2.527 272 1HG ARG 33 1HG ARG 33 -16.738 -7.778 2.138 273 2HG ARG 33 2HG ARG 33 -16.162 -6.290 2.892 274 1HD ARG 33 1HD ARG 33 -15.590 -5.449 0.918 275 2HD ARG 33 2HD ARG 33 -14.603 -6.863 0.553 276 HE ARG 33 HE ARG 33 -17.284 -6.319 -0.367 277 1HH1 ARG 33 1HH1 ARG 33 -14.848 -8.787 0.130 278 2HH1 ARG 33 2HH1 ARG 33 -15.532 -9.868 -1.036 279 1HH2 ARG 33 1HH2 ARG 33 -18.177 -7.748 -1.901 280 2HH2 ARG 33 2HH2 ARG 33 -17.421 -9.278 -2.191 Start of MODEL 21 1 H TYR 1 H TYR 1 -14.734 14.776 0.835 2 HA TYR 1 HA TYR 1 -12.150 13.389 1.049 3 1HB TYR 1 1HB TYR 1 -13.750 11.388 1.498 4 2HB TYR 1 2HB TYR 1 -13.349 12.468 2.827 5 HD1 TYR 1 HD1 TYR 1 -15.027 14.001 3.734 6 HD2 TYR 1 HD2 TYR 1 -15.991 11.305 0.585 7 HE1 TYR 1 HE1 TYR 1 -17.420 14.384 4.146 8 HE2 TYR 1 HE2 TYR 1 -18.385 11.684 0.987 9 HH TYR 1 HH TYR 1 -19.682 14.035 2.318 10 H LYS 2 H LYS 2 -11.528 12.955 -0.957 11 HA LYS 2 HA LYS 2 -13.233 11.540 -2.764 12 1HB LYS 2 1HB LYS 2 -13.697 14.147 -2.962 13 2HB LYS 2 2HB LYS 2 -12.247 14.094 -3.956 14 1HG LYS 2 1HG LYS 2 -13.373 12.272 -5.289 15 2HG LYS 2 2HG LYS 2 -14.850 12.662 -4.405 16 1HD LYS 2 1HD LYS 2 -13.306 14.812 -5.808 17 2HD LYS 2 2HD LYS 2 -14.415 13.775 -6.707 18 1HE LYS 2 1HE LYS 2 -15.287 15.187 -4.208 19 2HE LYS 2 2HE LYS 2 -15.296 16.008 -5.769 20 1HZ LYS 2 1HZ LYS 2 -17.445 15.073 -5.361 21 2HZ LYS 2 2HZ LYS 2 -16.791 13.544 -5.054 22 3HZ LYS 2 3HZ LYS 2 -16.721 14.195 -6.613 23 H PHE 3 H PHE 3 -10.984 10.609 -1.739 24 HA PHE 3 HA PHE 3 -9.193 10.505 -4.039 25 1HB PHE 3 1HB PHE 3 -8.253 12.232 -2.520 26 2HB PHE 3 2HB PHE 3 -8.176 11.031 -1.239 27 HD1 PHE 3 HD1 PHE 3 -7.356 10.337 -4.774 28 HD2 PHE 3 HD2 PHE 3 -5.847 11.121 -0.876 29 HE1 PHE 3 HE1 PHE 3 -5.109 9.658 -5.509 30 HE2 PHE 3 HE2 PHE 3 -3.597 10.436 -1.598 31 HZ PHE 3 HZ PHE 3 -3.227 9.709 -3.923 32 H ALA 4 H ALA 4 -8.796 8.455 -4.513 33 HA ALA 4 HA ALA 4 -9.006 6.452 -2.396 34 1HB ALA 4 1HB ALA 4 -10.787 6.211 -4.010 35 2HB ALA 4 2HB ALA 4 -9.671 4.851 -4.142 36 3HB ALA 4 3HB ALA 4 -9.615 6.156 -5.327 37 H CYS 5 H CYS 5 -7.466 4.857 -2.219 38 HA CYS 5 HA CYS 5 -4.842 5.451 -3.012 39 1HB CYS 5 1HB CYS 5 -5.931 2.756 -2.172 40 2HB CYS 5 2HB CYS 5 -4.252 3.275 -2.103 41 HG CYS 5 HG CYS 5 -5.086 5.036 -0.242 42 HA PRO 6 HA PRO 6 -4.374 3.792 -7.081 43 1HB PRO 6 1HB PRO 6 -1.873 2.478 -6.217 44 2HB PRO 6 2HB PRO 6 -2.122 3.723 -7.444 45 1HG PRO 6 1HG PRO 6 -0.949 4.284 -5.101 46 2HG PRO 6 2HG PRO 6 -2.018 5.445 -5.909 47 1HD PRO 6 1HD PRO 6 -2.584 3.647 -3.585 48 2HD PRO 6 2HD PRO 6 -3.079 5.331 -3.856 49 H GLU 7 H GLU 7 -4.220 1.712 -4.293 50 HA GLU 7 HA GLU 7 -4.575 -0.680 -5.938 51 1HB GLU 7 1HB GLU 7 -3.798 -0.241 -3.070 52 2HB GLU 7 2HB GLU 7 -4.323 -1.816 -3.639 53 1HG GLU 7 1HG GLU 7 -1.972 -0.246 -4.672 54 2HG GLU 7 2HG GLU 7 -1.904 -1.654 -3.615 55 H CYS 8 H CYS 8 -6.065 0.865 -3.048 56 HA CYS 8 HA CYS 8 -8.506 -0.663 -3.637 57 1HB CYS 8 1HB CYS 8 -9.203 -0.321 -1.376 58 2HB CYS 8 2HB CYS 8 -7.581 -0.943 -1.372 59 HG CYS 8 HG CYS 8 -7.907 2.103 -0.998 60 HA PRO 9 HA PRO 9 -10.885 2.881 -4.536 61 1HB PRO 9 1HB PRO 9 -13.326 1.973 -3.956 62 2HB PRO 9 2HB PRO 9 -12.350 1.224 -5.226 63 1HG PRO 9 1HG PRO 9 -12.869 0.292 -2.434 64 2HG PRO 9 2HG PRO 9 -12.747 -0.654 -3.928 65 1HD PRO 9 1HD PRO 9 -10.700 -0.313 -2.052 66 2HD PRO 9 2HD PRO 9 -10.483 -0.863 -3.718 67 H LYS 10 H LYS 10 -10.322 2.079 -1.326 68 HA LYS 10 HA LYS 10 -12.250 3.370 0.165 69 1HB LYS 10 1HB LYS 10 -9.373 2.742 0.575 70 2HB LYS 10 2HB LYS 10 -10.110 3.896 1.676 71 1HG LYS 10 1HG LYS 10 -11.879 1.704 1.459 72 2HG LYS 10 2HG LYS 10 -10.256 1.054 1.695 73 1HD LYS 10 1HD LYS 10 -11.452 3.227 3.410 74 2HD LYS 10 2HD LYS 10 -11.543 1.509 3.805 75 1HE LYS 10 1HE LYS 10 -9.498 1.560 4.673 76 2HE LYS 10 2HE LYS 10 -8.838 2.193 3.167 77 1HZ LYS 10 1HZ LYS 10 -9.519 4.432 3.925 78 2HZ LYS 10 2HZ LYS 10 -8.356 3.715 4.923 79 3HZ LYS 10 3HZ LYS 10 -9.974 3.767 5.413 80 H ARG 11 H ARG 11 -12.893 5.393 0.356 81 HA ARG 11 HA ARG 11 -11.271 7.525 -0.821 82 1HB ARG 11 1HB ARG 11 -13.379 8.901 -0.496 83 2HB ARG 11 2HB ARG 11 -13.485 7.587 -1.655 84 1HG ARG 11 1HG ARG 11 -14.273 6.821 1.050 85 2HG ARG 11 2HG ARG 11 -15.270 8.095 0.348 86 1HD ARG 11 1HD ARG 11 -15.755 6.728 -1.573 87 2HD ARG 11 2HD ARG 11 -14.629 5.489 -1.024 88 HE ARG 11 HE ARG 11 -16.218 4.720 0.443 89 1HH1 ARG 11 1HH1 ARG 11 -17.250 7.820 -0.822 90 2HH1 ARG 11 2HH1 ARG 11 -18.845 7.696 -0.161 91 1HH2 ARG 11 1HH2 ARG 11 -18.321 4.565 1.311 92 2HH2 ARG 11 2HH2 ARG 11 -19.452 5.850 1.050 93 H PHE 12 H PHE 12 -9.995 8.661 0.460 94 HA PHE 12 HA PHE 12 -10.564 8.777 3.334 95 1HB PHE 12 1HB PHE 12 -8.074 9.612 1.842 96 2HB PHE 12 2HB PHE 12 -8.253 9.545 3.584 97 HD1 PHE 12 HD1 PHE 12 -7.053 7.858 4.528 98 HD2 PHE 12 HD2 PHE 12 -8.917 7.151 0.765 99 HE1 PHE 12 HE1 PHE 12 -6.179 5.560 4.527 100 HE2 PHE 12 HE2 PHE 12 -8.050 4.852 0.765 101 HZ PHE 12 HZ PHE 12 -6.673 4.049 2.645 102 H MET 13 H MET 13 -9.285 11.081 4.077 103 HA MET 13 HA MET 13 -11.090 13.119 3.010 104 1HB MET 13 1HB MET 13 -10.184 12.472 5.606 105 2HB MET 13 2HB MET 13 -9.514 14.050 5.222 106 1HG MET 13 1HG MET 13 -11.530 14.564 6.217 107 2HG MET 13 2HG MET 13 -11.904 14.654 4.497 108 1HE MET 13 1HE MET 13 -12.316 10.987 6.956 109 2HE MET 13 2HE MET 13 -13.269 12.197 7.817 110 3HE MET 13 3HE MET 13 -11.572 12.507 7.450 111 H ARG 14 H ARG 14 -7.630 12.517 3.519 112 HA ARG 14 HA ARG 14 -7.049 14.699 1.635 113 1HB ARG 14 1HB ARG 14 -5.694 14.232 4.294 114 2HB ARG 14 2HB ARG 14 -5.030 15.264 3.035 115 1HG ARG 14 1HG ARG 14 -6.172 16.944 3.908 116 2HG ARG 14 2HG ARG 14 -7.655 16.142 3.385 117 1HD ARG 14 1HD ARG 14 -7.933 15.083 5.482 118 2HD ARG 14 2HD ARG 14 -6.297 15.494 5.988 119 HE ARG 14 HE ARG 14 -7.042 17.560 6.631 120 1HH1 ARG 14 1HH1 ARG 14 -9.498 16.065 4.631 121 2HH1 ARG 14 2HH1 ARG 14 -10.685 17.279 4.967 122 1HH2 ARG 14 1HH2 ARG 14 -8.609 19.157 7.068 123 2HH2 ARG 14 2HH2 ARG 14 -10.180 19.036 6.349 124 H SER 15 H SER 15 -4.875 14.570 0.682 125 HA SER 15 HA SER 15 -4.347 12.059 -0.412 126 1HB SER 15 1HB SER 15 -2.823 14.638 -0.316 127 2HB SER 15 2HB SER 15 -2.049 13.195 -0.972 128 HG SER 15 HG SER 15 -4.268 14.623 -1.929 129 H ASP 16 H ASP 16 -2.765 13.730 2.293 130 HA ASP 16 HA ASP 16 -0.730 11.825 2.708 131 1HB ASP 16 1HB ASP 16 -0.693 12.790 5.077 132 2HB ASP 16 2HB ASP 16 -0.384 13.901 3.750 133 H HIS 17 H HIS 17 -4.084 11.942 3.771 134 HA HIS 17 HA HIS 17 -4.019 10.019 5.797 135 1HB HIS 17 1HB HIS 17 -6.173 10.768 3.820 136 2HB HIS 17 2HB HIS 17 -6.429 9.544 5.055 137 HD1 HIS 17 HD1 HIS 17 -8.333 11.231 5.897 138 HD2 HIS 17 HD2 HIS 17 -4.414 12.527 6.358 139 HE1 HIS 17 HE1 HIS 17 -8.443 13.135 7.534 140 HE2 HIS 17 HE2 HIS 17 -6.073 13.966 7.722 141 H LEU 18 H LEU 18 -3.910 9.688 2.314 142 HA LEU 18 HA LEU 18 -4.201 6.791 2.416 143 1HB LEU 18 1HB LEU 18 -3.617 8.632 0.106 144 2HB LEU 18 2HB LEU 18 -3.889 6.910 -0.026 145 HG LEU 18 HG LEU 18 -6.195 7.353 0.955 146 1HD1 LEU 18 1HD1 LEU 18 -6.907 9.766 0.286 147 2HD1 LEU 18 2HD1 LEU 18 -5.197 10.128 0.518 148 3HD1 LEU 18 3HD1 LEU 18 -6.145 9.473 1.851 149 1HD2 LEU 18 1HD2 LEU 18 -5.166 8.008 -1.732 150 2HD2 LEU 18 2HD2 LEU 18 -6.824 8.495 -1.374 151 3HD2 LEU 18 3HD2 LEU 18 -6.352 6.802 -1.233 152 H SER 19 H SER 19 -1.811 9.194 1.347 153 HA SER 19 HA SER 19 0.258 7.685 0.548 154 1HB SER 19 1HB SER 19 0.412 10.100 0.575 155 2HB SER 19 2HB SER 19 0.424 10.124 2.339 156 HG SER 19 HG SER 19 2.480 9.644 2.325 157 H LYS 20 H LYS 20 -0.641 8.153 3.938 158 HA LYS 20 HA LYS 20 1.595 6.573 4.882 159 1HB LYS 20 1HB LYS 20 0.606 8.512 6.161 160 2HB LYS 20 2HB LYS 20 -0.813 7.515 6.450 161 1HG LYS 20 1HG LYS 20 0.542 7.383 8.385 162 2HG LYS 20 2HG LYS 20 0.699 5.840 7.543 163 1HD LYS 20 1HD LYS 20 2.791 6.815 6.471 164 2HD LYS 20 2HD LYS 20 2.671 8.111 7.664 165 1HE LYS 20 1HE LYS 20 2.571 5.281 8.595 166 2HE LYS 20 2HE LYS 20 4.125 5.964 8.121 167 1HZ LYS 20 1HZ LYS 20 2.299 7.107 10.167 168 2HZ LYS 20 2HZ LYS 20 3.807 7.736 9.725 169 3HZ LYS 20 3HZ LYS 20 3.710 6.230 10.490 170 H HIS 21 H HIS 21 -1.814 6.127 4.173 171 HA HIS 21 HA HIS 21 -1.954 3.530 5.423 172 1HB HIS 21 1HB HIS 21 -4.042 4.455 5.504 173 2HB HIS 21 2HB HIS 21 -3.831 5.337 3.999 174 HD1 HIS 21 HD1 HIS 21 -5.860 2.754 5.301 175 HD2 HIS 21 HD2 HIS 21 -3.782 3.264 1.749 176 HE1 HIS 21 HE1 HIS 21 -6.959 1.225 3.610 177 H ILE 22 H ILE 22 -1.419 4.765 2.151 178 HA ILE 22 HA ILE 22 -1.868 2.345 0.800 179 HB ILE 22 HB ILE 22 -0.198 3.354 -0.930 180 1HG1 ILE 22 1HG1 ILE 22 -0.857 6.037 -0.210 181 2HG1 ILE 22 2HG1 ILE 22 -0.054 5.263 1.153 182 1HG2 ILE 22 1HG2 ILE 22 -2.101 4.999 -1.602 183 2HG2 ILE 22 2HG2 ILE 22 -2.960 4.264 -0.249 184 3HG2 ILE 22 3HG2 ILE 22 -2.406 3.262 -1.590 185 1HD1 ILE 22 1HD1 ILE 22 1.478 6.450 -0.392 186 2HD1 ILE 22 2HD1 ILE 22 1.042 5.285 -1.642 187 3HD1 ILE 22 3HD1 ILE 22 1.859 4.742 -0.175 188 H THR 23 H THR 23 1.174 3.707 2.005 189 HA THR 23 HA THR 23 2.880 1.758 1.066 190 HB THR 23 HB THR 23 3.033 3.222 3.713 191 HG1 THR 23 HG1 THR 23 3.256 4.810 2.344 192 1HG2 THR 23 1HG2 THR 23 5.501 2.938 3.433 193 2HG2 THR 23 2HG2 THR 23 5.154 1.736 2.190 194 3HG2 THR 23 3HG2 THR 23 4.619 1.468 3.848 195 H LEU 24 H LEU 24 0.641 1.524 3.750 196 HA LEU 24 HA LEU 24 1.718 -1.095 4.503 197 1HB LEU 24 1HB LEU 24 0.095 -0.964 6.383 198 2HB LEU 24 2HB LEU 24 1.270 0.340 6.369 199 HG LEU 24 HG LEU 24 -0.738 1.465 4.961 200 1HD1 LEU 24 1HD1 LEU 24 -1.964 -0.789 5.917 201 2HD1 LEU 24 2HD1 LEU 24 -2.777 0.686 5.391 202 3HD1 LEU 24 3HD1 LEU 24 -2.417 0.437 7.101 203 1HD2 LEU 24 1HD2 LEU 24 -1.159 2.807 6.869 204 2HD2 LEU 24 2HD2 LEU 24 0.542 2.342 6.932 205 3HD2 LEU 24 3HD2 LEU 24 -0.635 1.528 7.964 206 H HIS 25 H HIS 25 -1.277 0.412 3.329 207 HA HIS 25 HA HIS 25 -2.767 -2.000 3.240 208 1HB HIS 25 1HB HIS 25 -4.433 -0.544 2.950 209 2HB HIS 25 2HB HIS 25 -3.286 0.763 2.773 210 HD1 HIS 25 HD1 HIS 25 -5.040 -1.818 0.591 211 HD2 HIS 25 HD2 HIS 25 -3.369 1.984 0.381 212 HE1 HIS 25 HE1 HIS 25 -5.611 -0.911 -1.697 213 H GLU 26 H GLU 26 -0.519 -0.465 1.047 214 HA GLU 26 HA GLU 26 -1.219 -2.274 -1.126 215 1HB GLU 26 1HB GLU 26 0.157 -1.001 -2.504 216 2HB GLU 26 2HB GLU 26 -0.457 0.199 -1.379 217 1HG GLU 26 1HG GLU 26 1.724 0.779 -1.324 218 2HG GLU 26 2HG GLU 26 1.764 -0.460 -0.072 219 H LEU 27 H LEU 27 0.972 -2.047 1.541 220 HA LEU 27 HA LEU 27 2.929 -3.886 0.496 221 1HB LEU 27 1HB LEU 27 3.857 -2.479 2.071 222 2HB LEU 27 2HB LEU 27 2.440 -2.518 3.099 223 1HD1 LEU 27 1HD1 LEU 27 5.743 -4.599 4.137 224 2HD1 LEU 27 2HD1 LEU 27 5.429 -2.876 3.928 225 3HD1 LEU 27 3HD1 LEU 27 5.717 -3.897 2.520 226 1HD2 LEU 27 1HD2 LEU 27 3.497 -3.297 5.352 227 2HD2 LEU 27 2HD2 LEU 27 3.404 -5.057 5.303 228 3HD2 LEU 27 3HD2 LEU 27 2.068 -4.087 4.684 229 H LEU 28 H LEU 28 0.407 -4.102 3.016 230 HA LEU 28 HA LEU 28 0.617 -7.026 2.926 231 1HB LEU 28 1HB LEU 28 -0.213 -5.052 4.962 232 2HB LEU 28 2HB LEU 28 -1.131 -6.545 4.933 233 HG LEU 28 HG LEU 28 1.855 -6.677 4.989 234 1HD1 LEU 28 1HD1 LEU 28 1.271 -5.089 6.751 235 2HD1 LEU 28 2HD1 LEU 28 1.829 -6.621 7.423 236 3HD1 LEU 28 3HD1 LEU 28 0.107 -6.240 7.406 237 1HD2 LEU 28 1HD2 LEU 28 -0.323 -8.406 6.157 238 2HD2 LEU 28 2HD2 LEU 28 1.407 -8.748 6.190 239 3HD2 LEU 28 3HD2 LEU 28 0.544 -8.716 4.653 240 H GLY 29 H GLY 29 -1.985 -4.571 3.152 241 1HA GLY 29 1HA GLY 29 -3.750 -4.536 1.476 242 2HA GLY 29 2HA GLY 29 -3.599 -6.282 1.364 243 H GLU 30 H GLU 30 -5.142 -3.663 2.926 244 HA GLU 30 HA GLU 30 -6.311 -5.425 4.965 245 1HB GLU 30 1HB GLU 30 -6.397 -2.412 4.711 246 2HB GLU 30 2HB GLU 30 -7.117 -3.341 6.019 247 1HG GLU 30 1HG GLU 30 -4.815 -4.209 6.527 248 2HG GLU 30 2HG GLU 30 -4.199 -3.023 5.376 249 H GLU 31 H GLU 31 -7.185 -5.928 2.388 250 HA GLU 31 HA GLU 31 -9.836 -4.668 2.247 251 1HB GLU 31 1HB GLU 31 -7.951 -5.147 0.260 252 2HB GLU 31 2HB GLU 31 -9.150 -6.409 0.017 253 1HG GLU 31 1HG GLU 31 -9.562 -3.434 -0.022 254 2HG GLU 31 2HG GLU 31 -9.778 -4.582 -1.342 255 H ARG 32 H ARG 32 -11.506 -5.780 3.005 256 HA ARG 32 HA ARG 32 -11.275 -8.701 3.249 257 1HB ARG 32 1HB ARG 32 -11.749 -7.159 5.272 258 2HB ARG 32 2HB ARG 32 -13.370 -7.024 4.606 259 1HG ARG 32 1HG ARG 32 -13.945 -9.102 5.238 260 2HG ARG 32 2HG ARG 32 -12.354 -9.770 4.870 261 1HD ARG 32 1HD ARG 32 -12.550 -9.950 7.199 262 2HD ARG 32 2HD ARG 32 -11.539 -8.529 6.943 263 HE ARG 32 HE ARG 32 -13.198 -7.215 7.827 264 1HH1 ARG 32 1HH1 ARG 32 -14.498 -10.408 7.208 265 2HH1 ARG 32 2HH1 ARG 32 -15.977 -10.101 8.053 266 1HH2 ARG 32 1HH2 ARG 32 -15.146 -6.818 8.938 267 2HH2 ARG 32 2HH2 ARG 32 -16.346 -8.063 9.036 268 H ARG 33 H ARG 33 -12.887 -10.068 2.503 269 HA ARG 33 HA ARG 33 -14.434 -9.047 0.287 270 1HB ARG 33 1HB ARG 33 -14.042 -11.813 1.424 271 2HB ARG 33 2HB ARG 33 -15.139 -11.485 0.089 272 1HG ARG 33 1HG ARG 33 -13.089 -10.413 -1.045 273 2HG ARG 33 2HG ARG 33 -12.154 -11.297 0.163 274 1HD ARG 33 1HD ARG 33 -14.103 -13.046 -0.986 275 2HD ARG 33 2HD ARG 33 -13.207 -12.251 -2.278 276 HE ARG 33 HE ARG 33 -11.291 -13.357 -1.618 277 1HH1 ARG 33 1HH1 ARG 33 -13.840 -13.933 0.718 278 2HH1 ARG 33 2HH1 ARG 33 -12.981 -15.204 1.519 279 1HH2 ARG 33 1HH2 ARG 33 -10.172 -15.029 -0.558 280 2HH2 ARG 33 2HH2 ARG 33 -10.900 -15.827 0.796 Start of MODEL 22 1 H TYR 1 H TYR 1 -13.524 14.768 2.132 2 HA TYR 1 HA TYR 1 -12.376 13.033 1.187 3 1HB TYR 1 1HB TYR 1 -15.363 12.550 1.069 4 2HB TYR 1 2HB TYR 1 -14.164 11.261 1.010 5 HD1 TYR 1 HD1 TYR 1 -12.996 10.563 2.996 6 HD2 TYR 1 HD2 TYR 1 -15.700 13.846 3.131 7 HE1 TYR 1 HE1 TYR 1 -12.963 10.482 5.452 8 HE2 TYR 1 HE2 TYR 1 -15.672 13.776 5.588 9 HH TYR 1 HH TYR 1 -15.071 11.600 7.362 10 H LYS 2 H LYS 2 -11.302 13.326 -0.732 11 HA LYS 2 HA LYS 2 -12.597 12.271 -3.101 12 1HB LYS 2 1HB LYS 2 -12.036 15.133 -2.737 13 2HB LYS 2 2HB LYS 2 -11.392 14.466 -4.229 14 1HG LYS 2 1HG LYS 2 -13.709 13.527 -4.644 15 2HG LYS 2 2HG LYS 2 -14.249 14.557 -3.317 16 1HD LYS 2 1HD LYS 2 -12.813 16.321 -4.808 17 2HD LYS 2 2HD LYS 2 -13.463 15.261 -6.060 18 1HE LYS 2 1HE LYS 2 -15.312 16.219 -3.938 19 2HE LYS 2 2HE LYS 2 -14.797 17.373 -5.167 20 1HZ LYS 2 1HZ LYS 2 -16.852 16.251 -5.784 21 2HZ LYS 2 2HZ LYS 2 -16.083 14.748 -5.704 22 3HZ LYS 2 3HZ LYS 2 -15.613 15.876 -6.873 23 H PHE 3 H PHE 3 -10.739 10.899 -1.857 24 HA PHE 3 HA PHE 3 -8.550 10.874 -3.729 25 1HB PHE 3 1HB PHE 3 -8.060 12.487 -1.652 26 2HB PHE 3 2HB PHE 3 -7.620 10.961 -0.900 27 HD1 PHE 3 HD1 PHE 3 -6.824 13.309 -3.617 28 HD2 PHE 3 HD2 PHE 3 -5.633 9.806 -1.525 29 HE1 PHE 3 HE1 PHE 3 -4.610 13.424 -4.682 30 HE2 PHE 3 HE2 PHE 3 -3.418 9.908 -2.579 31 HZ PHE 3 HZ PHE 3 -2.903 11.723 -4.167 32 H ALA 4 H ALA 4 -8.463 8.800 -4.264 33 HA ALA 4 HA ALA 4 -8.802 6.783 -2.174 34 1HB ALA 4 1HB ALA 4 -9.524 6.556 -5.087 35 2HB ALA 4 2HB ALA 4 -10.655 6.754 -3.749 36 3HB ALA 4 3HB ALA 4 -9.697 5.280 -3.883 37 H CYS 5 H CYS 5 -7.412 5.029 -2.118 38 HA CYS 5 HA CYS 5 -4.776 5.443 -2.985 39 1HB CYS 5 1HB CYS 5 -5.984 2.782 -2.220 40 2HB CYS 5 2HB CYS 5 -4.295 3.261 -2.103 41 HG CYS 5 HG CYS 5 -5.031 4.905 -0.156 42 HA PRO 6 HA PRO 6 -4.658 3.918 -7.128 43 1HB PRO 6 1HB PRO 6 -2.083 2.620 -6.507 44 2HB PRO 6 2HB PRO 6 -2.440 3.911 -7.657 45 1HG PRO 6 1HG PRO 6 -1.094 4.387 -5.388 46 2HG PRO 6 2HG PRO 6 -2.229 5.570 -6.065 47 1HD PRO 6 1HD PRO 6 -2.610 3.664 -3.787 48 2HD PRO 6 2HD PRO 6 -3.124 5.357 -3.938 49 H GLU 7 H GLU 7 -4.235 1.757 -4.420 50 HA GLU 7 HA GLU 7 -4.639 -0.598 -6.102 51 1HB GLU 7 1HB GLU 7 -2.865 -0.429 -4.246 52 2HB GLU 7 2HB GLU 7 -4.205 -0.626 -3.128 53 1HG GLU 7 1HG GLU 7 -4.077 -2.603 -5.298 54 2HG GLU 7 2HG GLU 7 -2.751 -2.656 -4.138 55 H CYS 8 H CYS 8 -6.047 0.767 -3.077 56 HA CYS 8 HA CYS 8 -8.468 -0.796 -3.634 57 1HB CYS 8 1HB CYS 8 -9.111 -0.502 -1.356 58 2HB CYS 8 2HB CYS 8 -7.459 -1.039 -1.393 59 HG CYS 8 HG CYS 8 -7.372 0.830 0.287 60 HA PRO 9 HA PRO 9 -10.990 2.664 -4.463 61 1HB PRO 9 1HB PRO 9 -13.383 1.690 -3.784 62 2HB PRO 9 2HB PRO 9 -12.435 0.967 -5.091 63 1HG PRO 9 1HG PRO 9 -12.822 0.024 -2.283 64 2HG PRO 9 2HG PRO 9 -12.720 -0.919 -3.780 65 1HD PRO 9 1HD PRO 9 -10.622 -0.510 -1.974 66 2HD PRO 9 2HD PRO 9 -10.445 -1.056 -3.644 67 H LYS 10 H LYS 10 -10.209 1.999 -1.298 68 HA LYS 10 HA LYS 10 -12.151 3.215 0.261 69 1HB LYS 10 1HB LYS 10 -9.206 2.812 0.569 70 2HB LYS 10 2HB LYS 10 -10.050 3.836 1.722 71 1HG LYS 10 1HG LYS 10 -11.213 1.168 1.162 72 2HG LYS 10 2HG LYS 10 -9.719 1.230 2.096 73 1HD LYS 10 1HD LYS 10 -11.112 1.490 3.848 74 2HD LYS 10 2HD LYS 10 -11.160 3.172 3.318 75 1HE LYS 10 1HE LYS 10 -13.170 2.705 2.009 76 2HE LYS 10 2HE LYS 10 -13.113 1.018 2.514 77 1HZ LYS 10 1HZ LYS 10 -14.695 2.257 3.834 78 2HZ LYS 10 2HZ LYS 10 -13.499 3.357 4.303 79 3HZ LYS 10 3HZ LYS 10 -13.410 1.746 4.809 80 H ARG 11 H ARG 11 -12.842 5.216 0.503 81 HA ARG 11 HA ARG 11 -11.388 7.391 -0.816 82 1HB ARG 11 1HB ARG 11 -13.520 8.673 -0.495 83 2HB ARG 11 2HB ARG 11 -13.671 7.252 -1.518 84 1HG ARG 11 1HG ARG 11 -15.241 6.397 -0.210 85 2HG ARG 11 2HG ARG 11 -14.228 6.575 1.223 86 1HD ARG 11 1HD ARG 11 -14.949 9.136 0.852 87 2HD ARG 11 2HD ARG 11 -16.359 8.329 0.170 88 HE ARG 11 HE ARG 11 -15.616 8.476 2.933 89 1HH1 ARG 11 1HH1 ARG 11 -17.361 6.563 0.571 90 2HH1 ARG 11 2HH1 ARG 11 -18.400 5.836 1.748 91 1HH2 ARG 11 1HH2 ARG 11 -16.992 7.515 4.475 92 2HH2 ARG 11 2HH2 ARG 11 -18.192 6.377 3.963 93 H PHE 12 H PHE 12 -10.090 8.588 0.391 94 HA PHE 12 HA PHE 12 -10.587 8.794 3.278 95 1HB PHE 12 1HB PHE 12 -8.113 9.563 1.720 96 2HB PHE 12 2HB PHE 12 -8.271 9.546 3.466 97 HD1 PHE 12 HD1 PHE 12 -7.131 7.851 4.478 98 HD2 PHE 12 HD2 PHE 12 -8.929 7.103 0.692 99 HE1 PHE 12 HE1 PHE 12 -6.273 5.548 4.527 100 HE2 PHE 12 HE2 PHE 12 -8.078 4.798 0.740 101 HZ PHE 12 HZ PHE 12 -6.739 4.011 2.657 102 H MET 13 H MET 13 -9.442 11.077 4.029 103 HA MET 13 HA MET 13 -11.181 13.100 2.850 104 1HB MET 13 1HB MET 13 -10.456 12.498 5.466 105 2HB MET 13 2HB MET 13 -9.571 13.975 5.111 106 1HG MET 13 1HG MET 13 -12.316 14.116 4.204 107 2HG MET 13 2HG MET 13 -12.202 13.771 5.928 108 1HE MET 13 1HE MET 13 -11.797 17.100 7.418 109 2HE MET 13 2HE MET 13 -11.363 15.419 7.726 110 3HE MET 13 3HE MET 13 -12.972 15.818 7.125 111 H ARG 14 H ARG 14 -7.731 12.491 3.400 112 HA ARG 14 HA ARG 14 -7.122 14.647 1.496 113 1HB ARG 14 1HB ARG 14 -5.847 14.242 4.202 114 2HB ARG 14 2HB ARG 14 -5.100 15.199 2.931 115 1HG ARG 14 1HG ARG 14 -6.164 16.899 3.921 116 2HG ARG 14 2HG ARG 14 -7.559 16.318 3.009 117 1HD ARG 14 1HD ARG 14 -8.638 15.746 4.875 118 2HD ARG 14 2HD ARG 14 -7.241 14.867 5.489 119 HE ARG 14 HE ARG 14 -6.766 17.605 5.811 120 1HH1 ARG 14 1HH1 ARG 14 -8.900 15.128 7.062 121 2HH1 ARG 14 2HH1 ARG 14 -9.088 15.895 8.601 122 1HH2 ARG 14 1HH2 ARG 14 -7.016 18.611 7.840 123 2HH2 ARG 14 2HH2 ARG 14 -8.019 17.875 9.044 124 H SER 15 H SER 15 -4.996 14.477 0.514 125 HA SER 15 HA SER 15 -4.436 11.939 -0.485 126 1HB SER 15 1HB SER 15 -2.415 14.179 -0.352 127 2HB SER 15 2HB SER 15 -2.546 12.910 -1.568 128 HG SER 15 HG SER 15 -3.446 14.744 -2.428 129 H ASP 16 H ASP 16 -2.917 13.693 2.196 130 HA ASP 16 HA ASP 16 -0.821 11.861 2.649 131 1HB ASP 16 1HB ASP 16 -0.926 12.866 5.051 132 2HB ASP 16 2HB ASP 16 -0.456 13.892 3.701 133 H HIS 17 H HIS 17 -4.170 11.919 3.739 134 HA HIS 17 HA HIS 17 -4.058 10.022 5.780 135 1HB HIS 17 1HB HIS 17 -6.226 10.700 3.795 136 2HB HIS 17 2HB HIS 17 -6.458 9.483 5.040 137 HD1 HIS 17 HD1 HIS 17 -8.398 11.126 5.869 138 HD2 HIS 17 HD2 HIS 17 -4.514 12.532 6.308 139 HE1 HIS 17 HE1 HIS 17 -8.557 13.051 7.478 140 HE2 HIS 17 HE2 HIS 17 -6.211 13.946 7.653 141 H LEU 18 H LEU 18 -3.928 9.642 2.307 142 HA LEU 18 HA LEU 18 -4.174 6.741 2.447 143 1HB LEU 18 1HB LEU 18 -3.618 8.537 0.097 144 2HB LEU 18 2HB LEU 18 -3.933 6.818 0.015 145 HG LEU 18 HG LEU 18 -6.201 7.370 1.067 146 1HD1 LEU 18 1HD1 LEU 18 -6.859 9.756 0.218 147 2HD1 LEU 18 2HD1 LEU 18 -5.138 10.078 0.426 148 3HD1 LEU 18 3HD1 LEU 18 -6.106 9.545 1.799 149 1HD2 LEU 18 1HD2 LEU 18 -6.547 6.710 -1.040 150 2HD2 LEU 18 2HD2 LEU 18 -5.208 7.677 -1.663 151 3HD2 LEU 18 3HD2 LEU 18 -6.776 8.427 -1.365 152 H SER 19 H SER 19 -1.834 9.169 1.329 153 HA SER 19 HA SER 19 0.245 7.695 0.503 154 1HB SER 19 1HB SER 19 0.403 10.100 0.544 155 2HB SER 19 2HB SER 19 0.379 10.126 2.307 156 HG SER 19 HG SER 19 2.437 9.647 2.340 157 H LYS 20 H LYS 20 -0.599 8.144 3.916 158 HA LYS 20 HA LYS 20 1.645 6.541 4.804 159 1HB LYS 20 1HB LYS 20 0.591 8.507 6.075 160 2HB LYS 20 2HB LYS 20 -0.701 7.389 6.492 161 1HG LYS 20 1HG LYS 20 0.639 6.134 7.866 162 2HG LYS 20 2HG LYS 20 2.119 6.598 7.026 163 1HD LYS 20 1HD LYS 20 1.958 8.846 7.970 164 2HD LYS 20 2HD LYS 20 0.462 8.400 8.792 165 1HE LYS 20 1HE LYS 20 2.061 8.166 10.459 166 2HE LYS 20 2HE LYS 20 1.877 6.520 9.855 167 1HZ LYS 20 1HZ LYS 20 4.019 8.405 9.027 168 2HZ LYS 20 2HZ LYS 20 3.863 6.792 8.538 169 3HZ LYS 20 3HZ LYS 20 4.207 7.157 10.154 170 H HIS 21 H HIS 21 -1.783 6.131 4.177 171 HA HIS 21 HA HIS 21 -1.948 3.539 5.414 172 1HB HIS 21 1HB HIS 21 -4.023 4.508 5.477 173 2HB HIS 21 2HB HIS 21 -3.800 5.345 3.949 174 HD1 HIS 21 HD1 HIS 21 -5.836 2.795 5.331 175 HD2 HIS 21 HD2 HIS 21 -3.803 3.240 1.743 176 HE1 HIS 21 HE1 HIS 21 -6.965 1.245 3.679 177 H ILE 22 H ILE 22 -1.374 4.745 2.138 178 HA ILE 22 HA ILE 22 -1.839 2.311 0.803 179 HB ILE 22 HB ILE 22 -0.154 3.305 -0.924 180 1HG1 ILE 22 1HG1 ILE 22 -0.838 5.987 -0.218 181 2HG1 ILE 22 2HG1 ILE 22 -0.009 5.224 1.134 182 1HG2 ILE 22 1HG2 ILE 22 -2.102 5.001 -1.532 183 2HG2 ILE 22 2HG2 ILE 22 -2.945 4.085 -0.283 184 3HG2 ILE 22 3HG2 ILE 22 -2.296 3.257 -1.699 185 1HD1 ILE 22 1HD1 ILE 22 1.892 4.732 -0.209 186 2HD1 ILE 22 2HD1 ILE 22 1.477 6.429 -0.456 187 3HD1 ILE 22 3HD1 ILE 22 1.047 5.229 -1.676 188 H THR 23 H THR 23 1.180 3.670 2.045 189 HA THR 23 HA THR 23 2.878 1.682 1.120 190 HB THR 23 HB THR 23 3.140 3.193 3.728 191 HG1 THR 23 HG1 THR 23 3.932 3.884 1.094 192 1HG2 THR 23 1HG2 THR 23 4.824 1.549 3.727 193 2HG2 THR 23 2HG2 THR 23 5.595 3.043 3.193 194 3HG2 THR 23 3HG2 THR 23 5.172 1.798 2.016 195 H LEU 24 H LEU 24 0.542 1.457 3.655 196 HA LEU 24 HA LEU 24 1.709 -1.088 4.568 197 1HB LEU 24 1HB LEU 24 0.117 -0.908 6.463 198 2HB LEU 24 2HB LEU 24 1.266 0.418 6.392 199 HG LEU 24 HG LEU 24 -0.764 1.445 4.958 200 1HD1 LEU 24 1HD1 LEU 24 -2.429 0.473 7.133 201 2HD1 LEU 24 2HD1 LEU 24 -1.952 -0.789 5.997 202 3HD1 LEU 24 3HD1 LEU 24 -2.787 0.652 5.412 203 1HD2 LEU 24 1HD2 LEU 24 -1.261 2.809 6.875 204 2HD2 LEU 24 2HD2 LEU 24 0.471 2.478 6.843 205 3HD2 LEU 24 3HD2 LEU 24 -0.575 1.600 7.960 206 H HIS 25 H HIS 25 -1.264 0.406 3.346 207 HA HIS 25 HA HIS 25 -2.765 -1.993 3.346 208 1HB HIS 25 1HB HIS 25 -4.454 -0.566 3.011 209 2HB HIS 25 2HB HIS 25 -3.311 0.748 2.860 210 HD1 HIS 25 HD1 HIS 25 -4.986 -1.844 0.624 211 HD2 HIS 25 HD2 HIS 25 -3.373 1.986 0.476 212 HE1 HIS 25 HE1 HIS 25 -5.511 -0.935 -1.675 213 H GLU 26 H GLU 26 -0.607 -0.476 1.017 214 HA GLU 26 HA GLU 26 -1.409 -2.210 -1.128 215 1HB GLU 26 1HB GLU 26 0.296 -1.229 -2.407 216 2HB GLU 26 2HB GLU 26 -0.236 0.067 -1.349 217 1HG GLU 26 1HG GLU 26 1.862 0.361 -0.731 218 2HG GLU 26 2HG GLU 26 1.833 -1.233 0.015 219 H LEU 27 H LEU 27 0.464 -2.552 1.714 220 HA LEU 27 HA LEU 27 2.044 -4.777 0.657 221 1HB LEU 27 1HB LEU 27 1.991 -3.244 3.218 222 2HB LEU 27 2HB LEU 27 2.658 -4.865 3.227 223 1HD1 LEU 27 1HD1 LEU 27 5.618 -4.210 1.275 224 2HD1 LEU 27 2HD1 LEU 27 4.156 -4.716 0.428 225 3HD1 LEU 27 3HD1 LEU 27 4.573 -5.444 1.978 226 1HD2 LEU 27 1HD2 LEU 27 2.602 -1.832 1.417 227 2HD2 LEU 27 2HD2 LEU 27 3.637 -2.560 0.186 228 3HD2 LEU 27 3HD2 LEU 27 4.338 -1.507 1.415 229 H LEU 28 H LEU 28 -0.159 -4.314 3.434 230 HA LEU 28 HA LEU 28 -0.816 -7.169 3.330 231 1HB LEU 28 1HB LEU 28 -0.075 -5.834 5.461 232 2HB LEU 28 2HB LEU 28 -1.752 -5.320 5.489 233 HG LEU 28 HG LEU 28 -1.210 -8.240 5.281 234 1HD1 LEU 28 1HD1 LEU 28 0.368 -7.427 7.006 235 2HD1 LEU 28 2HD1 LEU 28 -0.891 -8.480 7.652 236 3HD1 LEU 28 3HD1 LEU 28 -0.996 -6.735 7.883 237 1HD2 LEU 28 1HD2 LEU 28 -3.204 -8.304 6.752 238 2HD2 LEU 28 2HD2 LEU 28 -3.493 -7.474 5.224 239 3HD2 LEU 28 3HD2 LEU 28 -3.259 -6.543 6.702 240 H GLY 29 H GLY 29 -2.696 -7.849 2.536 241 1HA GLY 29 1HA GLY 29 -4.698 -5.886 1.740 242 2HA GLY 29 2HA GLY 29 -4.667 -7.586 1.296 243 H GLU 30 H GLU 30 -5.487 -5.295 3.833 244 HA GLU 30 HA GLU 30 -6.605 -7.220 5.612 245 1HB GLU 30 1HB GLU 30 -5.793 -4.790 6.084 246 2HB GLU 30 2HB GLU 30 -7.416 -4.329 5.588 247 1HG GLU 30 1HG GLU 30 -7.242 -4.530 8.006 248 2HG GLU 30 2HG GLU 30 -8.369 -5.711 7.340 249 H GLU 31 H GLU 31 -8.567 -8.115 5.662 250 HA GLU 31 HA GLU 31 -10.429 -7.518 3.520 251 1HB GLU 31 1HB GLU 31 -9.793 -9.864 4.332 252 2HB GLU 31 2HB GLU 31 -10.829 -9.543 5.716 253 1HG GLU 31 1HG GLU 31 -12.661 -10.002 4.554 254 2HG GLU 31 2HG GLU 31 -12.180 -8.929 3.242 255 H ARG 32 H ARG 32 -10.594 -7.707 7.089 256 HA ARG 32 HA ARG 32 -13.145 -6.330 7.095 257 1HB ARG 32 1HB ARG 32 -12.204 -8.228 8.719 258 2HB ARG 32 2HB ARG 32 -11.650 -6.825 9.622 259 1HG ARG 32 1HG ARG 32 -14.167 -6.063 9.222 260 2HG ARG 32 2HG ARG 32 -14.399 -7.810 9.135 261 1HD ARG 32 1HD ARG 32 -12.900 -6.498 11.387 262 2HD ARG 32 2HD ARG 32 -14.650 -6.711 11.422 263 HE ARG 32 HE ARG 32 -13.426 -9.176 10.831 264 1HH1 ARG 32 1HH1 ARG 32 -13.816 -6.940 13.498 265 2HH1 ARG 32 2HH1 ARG 32 -13.681 -8.169 14.709 266 1HH2 ARG 32 1HH2 ARG 32 -13.246 -10.791 12.431 267 2HH2 ARG 32 2HH2 ARG 32 -13.356 -10.357 14.103 268 H ARG 33 H ARG 33 -13.530 -4.263 7.717 269 HA ARG 33 HA ARG 33 -11.169 -2.574 8.239 270 1HB ARG 33 1HB ARG 33 -12.589 -0.705 7.299 271 2HB ARG 33 2HB ARG 33 -12.078 -1.927 6.146 272 1HG ARG 33 1HG ARG 33 -14.265 -2.953 6.204 273 2HG ARG 33 2HG ARG 33 -14.787 -1.831 7.460 274 1HD ARG 33 1HD ARG 33 -15.666 -0.901 5.524 275 2HD ARG 33 2HD ARG 33 -14.175 0.010 5.762 276 HE ARG 33 HE ARG 33 -13.375 -1.973 4.134 277 1HH1 ARG 33 1HH1 ARG 33 -16.089 0.234 3.949 278 2HH1 ARG 33 2HH1 ARG 33 -16.131 0.228 2.219 279 1HH2 ARG 33 1HH2 ARG 33 -13.436 -1.973 1.855 280 2HH2 ARG 33 2HH2 ARG 33 -14.626 -1.023 1.030 Start of MODEL 23 1 H TYR 1 H TYR 1 -13.901 14.605 1.764 2 HA TYR 1 HA TYR 1 -12.707 12.721 0.983 3 1HB TYR 1 1HB TYR 1 -15.568 12.774 1.627 4 2HB TYR 1 2HB TYR 1 -15.064 11.288 0.830 5 HD1 TYR 1 HD1 TYR 1 -14.270 9.562 2.141 6 HD2 TYR 1 HD2 TYR 1 -13.995 13.540 3.619 7 HE1 TYR 1 HE1 TYR 1 -13.406 8.702 4.275 8 HE2 TYR 1 HE2 TYR 1 -13.130 12.692 5.757 9 HH TYR 1 HH TYR 1 -13.463 9.992 6.938 10 H LYS 2 H LYS 2 -11.811 12.988 -1.107 11 HA LYS 2 HA LYS 2 -13.165 11.431 -3.140 12 1HB LYS 2 1HB LYS 2 -13.645 14.074 -3.265 13 2HB LYS 2 2HB LYS 2 -12.134 14.021 -4.163 14 1HG LYS 2 1HG LYS 2 -13.202 12.200 -5.570 15 2HG LYS 2 2HG LYS 2 -14.726 12.648 -4.802 16 1HD LYS 2 1HD LYS 2 -14.134 15.050 -5.545 17 2HD LYS 2 2HD LYS 2 -12.985 14.266 -6.632 18 1HE LYS 2 1HE LYS 2 -14.811 14.376 -8.003 19 2HE LYS 2 2HE LYS 2 -15.090 12.805 -7.253 20 1HZ LYS 2 1HZ LYS 2 -17.098 14.136 -7.263 21 2HZ LYS 2 2HZ LYS 2 -16.324 15.373 -6.409 22 3HZ LYS 2 3HZ LYS 2 -16.583 13.873 -5.673 23 H PHE 3 H PHE 3 -10.957 10.691 -1.741 24 HA PHE 3 HA PHE 3 -8.908 10.673 -3.831 25 1HB PHE 3 1HB PHE 3 -8.465 12.390 -1.900 26 2HB PHE 3 2HB PHE 3 -8.039 10.957 -0.973 27 HD1 PHE 3 HD1 PHE 3 -7.095 13.124 -3.765 28 HD2 PHE 3 HD2 PHE 3 -6.059 9.689 -1.491 29 HE1 PHE 3 HE1 PHE 3 -4.831 13.171 -4.727 30 HE2 PHE 3 HE2 PHE 3 -3.792 9.721 -2.441 31 HZ PHE 3 HZ PHE 3 -3.176 11.469 -4.068 32 H ALA 4 H ALA 4 -8.800 8.585 -4.357 33 HA ALA 4 HA ALA 4 -8.938 6.586 -2.234 34 1HB ALA 4 1HB ALA 4 -10.720 6.370 -3.859 35 2HB ALA 4 2HB ALA 4 -9.628 4.990 -3.964 36 3HB ALA 4 3HB ALA 4 -9.540 6.279 -5.166 37 H CYS 5 H CYS 5 -7.457 4.897 -2.140 38 HA CYS 5 HA CYS 5 -4.808 5.494 -2.897 39 1HB CYS 5 1HB CYS 5 -5.935 2.813 -2.066 40 2HB CYS 5 2HB CYS 5 -4.248 3.305 -2.000 41 HG CYS 5 HG CYS 5 -6.117 3.635 0.216 42 HA PRO 6 HA PRO 6 -4.350 3.852 -6.969 43 1HB PRO 6 1HB PRO 6 -1.875 2.489 -6.105 44 2HB PRO 6 2HB PRO 6 -2.099 3.748 -7.324 45 1HG PRO 6 1HG PRO 6 -0.926 4.273 -4.973 46 2HG PRO 6 2HG PRO 6 -1.973 5.456 -5.776 47 1HD PRO 6 1HD PRO 6 -2.579 3.651 -3.467 48 2HD PRO 6 2HD PRO 6 -3.046 5.344 -3.729 49 H GLU 7 H GLU 7 -4.186 1.721 -4.204 50 HA GLU 7 HA GLU 7 -4.596 -0.636 -5.890 51 1HB GLU 7 1HB GLU 7 -3.021 -0.282 -3.685 52 2HB GLU 7 2HB GLU 7 -4.452 -1.018 -2.981 53 1HG GLU 7 1HG GLU 7 -4.261 -2.872 -4.588 54 2HG GLU 7 2HG GLU 7 -2.781 -2.146 -5.214 55 H CYS 8 H CYS 8 -6.091 0.921 -3.007 56 HA CYS 8 HA CYS 8 -8.521 -0.628 -3.587 57 1HB CYS 8 1HB CYS 8 -9.255 -0.206 -1.338 58 2HB CYS 8 2HB CYS 8 -7.649 -0.873 -1.311 59 HG CYS 8 HG CYS 8 -8.064 2.178 -0.891 60 HA PRO 9 HA PRO 9 -10.904 2.871 -4.622 61 1HB PRO 9 1HB PRO 9 -13.352 1.965 -4.049 62 2HB PRO 9 2HB PRO 9 -12.360 1.202 -5.296 63 1HG PRO 9 1HG PRO 9 -12.909 0.310 -2.500 64 2HG PRO 9 2HG PRO 9 -12.754 -0.657 -3.977 65 1HD PRO 9 1HD PRO 9 -10.745 -0.273 -2.070 66 2HD PRO 9 2HD PRO 9 -10.495 -0.846 -3.722 67 H LYS 10 H LYS 10 -10.542 2.032 -1.345 68 HA LYS 10 HA LYS 10 -12.473 3.483 -0.007 69 1HB LYS 10 1HB LYS 10 -9.668 2.690 0.639 70 2HB LYS 10 2HB LYS 10 -10.491 3.824 1.704 71 1HG LYS 10 1HG LYS 10 -12.322 1.762 1.282 72 2HG LYS 10 2HG LYS 10 -10.763 0.964 1.497 73 1HD LYS 10 1HD LYS 10 -10.449 2.380 3.558 74 2HD LYS 10 2HD LYS 10 -12.131 2.882 3.376 75 1HE LYS 10 1HE LYS 10 -12.548 0.288 3.264 76 2HE LYS 10 2HE LYS 10 -11.005 0.221 4.113 77 1HZ LYS 10 1HZ LYS 10 -12.956 0.270 5.600 78 2HZ LYS 10 2HZ LYS 10 -13.340 1.812 5.023 79 3HZ LYS 10 3HZ LYS 10 -11.894 1.561 5.864 80 H ARG 11 H ARG 11 -12.963 5.552 0.109 81 HA ARG 11 HA ARG 11 -11.053 7.527 -0.891 82 1HB ARG 11 1HB ARG 11 -12.987 9.074 -0.947 83 2HB ARG 11 2HB ARG 11 -13.239 7.635 -1.921 84 1HG ARG 11 1HG ARG 11 -14.622 6.676 -0.138 85 2HG ARG 11 2HG ARG 11 -14.381 8.137 0.821 86 1HD ARG 11 1HD ARG 11 -16.278 8.840 -0.145 87 2HD ARG 11 2HD ARG 11 -15.252 9.174 -1.539 88 HE ARG 11 HE ARG 11 -16.336 6.496 -1.434 89 1HH1 ARG 11 1HH1 ARG 11 -16.803 9.768 -2.599 90 2HH1 ARG 11 2HH1 ARG 11 -17.880 9.290 -3.867 91 1HH2 ARG 11 1HH2 ARG 11 -17.757 5.878 -3.104 92 2HH2 ARG 11 2HH2 ARG 11 -18.423 7.084 -4.154 93 H PHE 12 H PHE 12 -9.854 8.596 0.502 94 HA PHE 12 HA PHE 12 -10.622 8.708 3.321 95 1HB PHE 12 1HB PHE 12 -8.034 9.538 1.988 96 2HB PHE 12 2HB PHE 12 -8.320 9.473 3.716 97 HD1 PHE 12 HD1 PHE 12 -7.035 7.833 4.647 98 HD2 PHE 12 HD2 PHE 12 -8.981 7.023 0.947 99 HE1 PHE 12 HE1 PHE 12 -6.175 5.530 4.697 100 HE2 PHE 12 HE2 PHE 12 -8.127 4.720 0.999 101 HZ PHE 12 HZ PHE 12 -6.716 3.964 2.873 102 H MET 13 H MET 13 -9.387 10.991 4.198 103 HA MET 13 HA MET 13 -11.174 13.046 3.179 104 1HB MET 13 1HB MET 13 -10.994 12.757 5.594 105 2HB MET 13 2HB MET 13 -9.263 13.052 5.521 106 1HG MET 13 1HG MET 13 -10.275 15.035 6.306 107 2HG MET 13 2HG MET 13 -9.775 15.337 4.645 108 1HE MET 13 1HE MET 13 -13.994 15.153 6.351 109 2HE MET 13 2HE MET 13 -12.685 16.133 7.012 110 3HE MET 13 3HE MET 13 -12.558 14.374 7.019 111 H ARG 14 H ARG 14 -7.673 12.523 3.553 112 HA ARG 14 HA ARG 14 -7.220 14.601 1.517 113 1HB ARG 14 1HB ARG 14 -5.748 14.273 4.133 114 2HB ARG 14 2HB ARG 14 -5.133 15.234 2.797 115 1HG ARG 14 1HG ARG 14 -6.332 16.971 3.449 116 2HG ARG 14 2HG ARG 14 -7.818 16.026 3.345 117 1HD ARG 14 1HD ARG 14 -7.790 15.479 5.576 118 2HD ARG 14 2HD ARG 14 -6.039 15.644 5.703 119 HE ARG 14 HE ARG 14 -6.996 18.176 5.190 120 1HH1 ARG 14 1HH1 ARG 14 -7.454 15.768 7.691 121 2HH1 ARG 14 2HH1 ARG 14 -7.754 16.937 8.932 122 1HH2 ARG 14 1HH2 ARG 14 -7.392 19.711 6.829 123 2HH2 ARG 14 2HH2 ARG 14 -7.719 19.175 8.443 124 H SER 15 H SER 15 -5.121 14.430 0.438 125 HA SER 15 HA SER 15 -4.607 11.866 -0.537 126 1HB SER 15 1HB SER 15 -2.598 14.126 -0.551 127 2HB SER 15 2HB SER 15 -2.767 12.822 -1.727 128 HG SER 15 HG SER 15 -4.090 15.206 -1.561 129 H ASP 16 H ASP 16 -2.934 13.711 1.991 130 HA ASP 16 HA ASP 16 -0.825 11.895 2.408 131 1HB ASP 16 1HB ASP 16 -0.798 12.981 4.768 132 2HB ASP 16 2HB ASP 16 -0.429 13.973 3.363 133 H HIS 17 H HIS 17 -4.118 11.977 3.662 134 HA HIS 17 HA HIS 17 -3.878 10.166 5.770 135 1HB HIS 17 1HB HIS 17 -6.164 10.760 3.895 136 2HB HIS 17 2HB HIS 17 -6.315 9.593 5.202 137 HD1 HIS 17 HD1 HIS 17 -8.196 11.275 6.097 138 HD2 HIS 17 HD2 HIS 17 -4.289 12.682 6.214 139 HE1 HIS 17 HE1 HIS 17 -8.239 13.256 7.647 140 HE2 HIS 17 HE2 HIS 17 -5.881 14.140 7.636 141 H LEU 18 H LEU 18 -3.916 9.639 2.319 142 HA LEU 18 HA LEU 18 -4.169 6.750 2.586 143 1HB LEU 18 1HB LEU 18 -3.645 8.451 0.163 144 2HB LEU 18 2HB LEU 18 -3.946 6.730 0.144 145 HG LEU 18 HG LEU 18 -6.211 7.309 1.202 146 1HD1 LEU 18 1HD1 LEU 18 -6.926 9.632 0.295 147 2HD1 LEU 18 2HD1 LEU 18 -5.203 9.997 0.374 148 3HD1 LEU 18 3HD1 LEU 18 -6.072 9.530 1.834 149 1HD2 LEU 18 1HD2 LEU 18 -5.262 7.620 -1.571 150 2HD2 LEU 18 2HD2 LEU 18 -6.901 8.172 -1.224 151 3HD2 LEU 18 3HD2 LEU 18 -6.447 6.502 -0.896 152 H SER 19 H SER 19 -1.830 9.128 1.373 153 HA SER 19 HA SER 19 0.243 7.651 0.549 154 1HB SER 19 1HB SER 19 0.406 10.054 0.580 155 2HB SER 19 2HB SER 19 0.395 10.085 2.343 156 HG SER 19 HG SER 19 2.457 9.645 2.351 157 H LYS 20 H LYS 20 -0.584 8.106 3.964 158 HA LYS 20 HA LYS 20 1.672 6.534 4.865 159 1HB LYS 20 1HB LYS 20 0.101 8.457 6.048 160 2HB LYS 20 2HB LYS 20 -0.519 6.981 6.772 161 1HG LYS 20 1HG LYS 20 2.425 7.477 6.693 162 2HG LYS 20 2HG LYS 20 1.423 8.272 7.909 163 1HD LYS 20 1HD LYS 20 1.262 5.308 7.469 164 2HD LYS 20 2HD LYS 20 2.517 6.007 8.492 165 1HE LYS 20 1HE LYS 20 0.785 7.081 9.863 166 2HE LYS 20 2HE LYS 20 -0.459 6.353 8.848 167 1HZ LYS 20 1HZ LYS 20 0.333 4.165 9.519 168 2HZ LYS 20 2HZ LYS 20 -0.127 5.080 10.864 169 3HZ LYS 20 3HZ LYS 20 1.513 4.872 10.506 170 H HIS 21 H HIS 21 -1.768 6.076 4.274 171 HA HIS 21 HA HIS 21 -1.862 3.458 5.464 172 1HB HIS 21 1HB HIS 21 -3.948 4.368 5.604 173 2HB HIS 21 2HB HIS 21 -3.771 5.282 4.115 174 HD1 HIS 21 HD1 HIS 21 -5.730 2.630 5.421 175 HD2 HIS 21 HD2 HIS 21 -3.816 3.305 1.806 176 HE1 HIS 21 HE1 HIS 21 -6.900 1.167 3.719 177 H ILE 22 H ILE 22 -1.327 4.718 2.209 178 HA ILE 22 HA ILE 22 -1.812 2.294 0.843 179 HB ILE 22 HB ILE 22 -0.179 3.314 -0.907 180 1HG1 ILE 22 1HG1 ILE 22 -0.834 5.993 -0.191 181 2HG1 ILE 22 2HG1 ILE 22 -0.014 5.232 1.167 182 1HG2 ILE 22 1HG2 ILE 22 -2.923 4.274 -0.188 183 2HG2 ILE 22 2HG2 ILE 22 -2.428 3.185 -1.483 184 3HG2 ILE 22 3HG2 ILE 22 -2.082 4.910 -1.601 185 1HD1 ILE 22 1HD1 ILE 22 1.035 5.310 -1.645 186 2HD1 ILE 22 2HD1 ILE 22 1.864 4.659 -0.231 187 3HD1 ILE 22 3HD1 ILE 22 1.531 6.388 -0.341 188 H THR 23 H THR 23 1.199 3.677 2.065 189 HA THR 23 HA THR 23 2.924 1.746 1.090 190 HB THR 23 HB THR 23 3.140 3.183 3.747 191 HG1 THR 23 HG1 THR 23 4.035 3.930 1.160 192 1HG2 THR 23 1HG2 THR 23 4.827 1.548 3.756 193 2HG2 THR 23 2HG2 THR 23 5.609 3.046 3.248 194 3HG2 THR 23 3HG2 THR 23 5.202 1.813 2.052 195 H LEU 24 H LEU 24 0.596 1.426 3.631 196 HA LEU 24 HA LEU 24 1.762 -1.146 4.452 197 1HB LEU 24 1HB LEU 24 0.124 -1.023 6.337 198 2HB LEU 24 2HB LEU 24 1.327 0.255 6.335 199 HG LEU 24 HG LEU 24 -0.664 1.434 4.939 200 1HD1 LEU 24 1HD1 LEU 24 -2.723 0.715 5.403 201 2HD1 LEU 24 2HD1 LEU 24 -2.334 0.404 7.097 202 3HD1 LEU 24 3HD1 LEU 24 -1.937 -0.796 5.866 203 1HD2 LEU 24 1HD2 LEU 24 -0.515 1.471 7.941 204 2HD2 LEU 24 2HD2 LEU 24 -1.062 2.760 6.869 205 3HD2 LEU 24 3HD2 LEU 24 0.638 2.292 6.889 206 H HIS 25 H HIS 25 -1.266 0.350 3.359 207 HA HIS 25 HA HIS 25 -2.727 -2.081 3.218 208 1HB HIS 25 1HB HIS 25 -4.427 -0.637 3.023 209 2HB HIS 25 2HB HIS 25 -3.299 0.693 2.882 210 HD1 HIS 25 HD1 HIS 25 -5.128 -1.785 0.658 211 HD2 HIS 25 HD2 HIS 25 -3.340 1.964 0.498 212 HE1 HIS 25 HE1 HIS 25 -5.683 -0.824 -1.611 213 H GLU 26 H GLU 26 -0.602 -0.375 0.998 214 HA GLU 26 HA GLU 26 -1.341 -2.190 -1.169 215 1HB GLU 26 1HB GLU 26 -0.510 -0.669 -2.632 216 2HB GLU 26 2HB GLU 26 -0.796 0.427 -1.291 217 1HG GLU 26 1HG GLU 26 1.674 -0.200 -0.662 218 2HG GLU 26 2HG GLU 26 1.769 -0.630 -2.369 219 H LEU 27 H LEU 27 0.996 -1.881 1.328 220 HA LEU 27 HA LEU 27 3.220 -3.124 0.124 221 1HB LEU 27 1HB LEU 27 3.771 -2.202 2.146 222 2HB LEU 27 2HB LEU 27 2.275 -2.698 2.910 223 1HD1 LEU 27 1HD1 LEU 27 5.744 -3.596 2.238 224 2HD1 LEU 27 2HD1 LEU 27 5.776 -4.663 3.643 225 3HD1 LEU 27 3HD1 LEU 27 5.335 -2.965 3.834 226 1HD2 LEU 27 1HD2 LEU 27 3.535 -5.476 4.626 227 2HD2 LEU 27 2HD2 LEU 27 2.067 -4.656 4.092 228 3HD2 LEU 27 3HD2 LEU 27 3.300 -3.765 4.985 229 H LEU 28 H LEU 28 0.730 -4.585 2.235 230 HA LEU 28 HA LEU 28 1.395 -7.209 1.087 231 1HB LEU 28 1HB LEU 28 1.531 -6.874 3.577 232 2HB LEU 28 2HB LEU 28 -0.206 -6.635 3.579 233 HG LEU 28 HG LEU 28 -0.347 -8.966 2.502 234 1HD1 LEU 28 1HD1 LEU 28 2.018 -9.154 1.909 235 2HD1 LEU 28 2HD1 LEU 28 1.513 -10.459 2.982 236 3HD1 LEU 28 3HD1 LEU 28 2.451 -9.108 3.618 237 1HD2 LEU 28 1HD2 LEU 28 0.657 -8.741 5.336 238 2HD2 LEU 28 2HD2 LEU 28 -0.316 -10.049 4.663 239 3HD2 LEU 28 3HD2 LEU 28 -1.000 -8.430 4.817 240 H GLY 29 H GLY 29 -1.434 -5.289 2.125 241 1HA GLY 29 1HA GLY 29 -3.190 -5.018 0.369 242 2HA GLY 29 2HA GLY 29 -3.035 -6.749 0.111 243 H GLU 30 H GLU 30 -3.744 -4.395 2.688 244 HA GLU 30 HA GLU 30 -5.190 -6.345 4.239 245 1HB GLU 30 1HB GLU 30 -3.885 -4.449 5.235 246 2HB GLU 30 2HB GLU 30 -5.106 -3.348 4.613 247 1HG GLU 30 1HG GLU 30 -6.785 -4.302 6.013 248 2HG GLU 30 2HG GLU 30 -5.706 -5.607 6.505 249 H GLU 31 H GLU 31 -7.339 -6.680 4.351 250 HA GLU 31 HA GLU 31 -9.021 -5.250 2.426 251 1HB GLU 31 1HB GLU 31 -9.139 -7.935 3.728 252 2HB GLU 31 2HB GLU 31 -10.650 -7.186 3.230 253 1HG GLU 31 1HG GLU 31 -9.168 -6.848 0.996 254 2HG GLU 31 2HG GLU 31 -8.492 -8.353 1.618 255 H ARG 32 H ARG 32 -9.321 -3.340 3.623 256 HA ARG 32 HA ARG 32 -10.675 -3.553 6.205 257 1HB ARG 32 1HB ARG 32 -9.113 -1.476 4.806 258 2HB ARG 32 2HB ARG 32 -10.475 -0.880 5.744 259 1HG ARG 32 1HG ARG 32 -9.189 -2.724 7.402 260 2HG ARG 32 2HG ARG 32 -7.900 -1.797 6.632 261 1HD ARG 32 1HD ARG 32 -8.272 -0.227 8.166 262 2HD ARG 32 2HD ARG 32 -9.775 0.119 7.315 263 HE ARG 32 HE ARG 32 -9.466 -1.363 9.802 264 1HH1 ARG 32 1HH1 ARG 32 -11.613 -0.331 7.232 265 2HH1 ARG 32 2HH1 ARG 32 -13.049 -0.618 8.153 266 1HH2 ARG 32 1HH2 ARG 32 -11.363 -1.741 11.004 267 2HH2 ARG 32 2HH2 ARG 32 -12.908 -1.419 10.291 268 H ARG 33 H ARG 33 -12.748 -2.892 6.583 269 HA ARG 33 HA ARG 33 -14.283 -1.798 4.334 270 1HB ARG 33 1HB ARG 33 -16.178 -3.342 4.967 271 2HB ARG 33 2HB ARG 33 -14.801 -4.110 4.195 272 1HG ARG 33 1HG ARG 33 -14.843 -4.041 7.159 273 2HG ARG 33 2HG ARG 33 -15.974 -5.121 6.344 274 1HD ARG 33 1HD ARG 33 -14.357 -6.562 5.820 275 2HD ARG 33 2HD ARG 33 -13.317 -5.281 5.200 276 HE ARG 33 HE ARG 33 -13.057 -4.983 7.856 277 1HH1 ARG 33 1HH1 ARG 33 -12.802 -7.804 5.794 278 2HH1 ARG 33 2HH1 ARG 33 -11.669 -8.606 6.827 279 1HH2 ARG 33 1HH2 ARG 33 -11.561 -6.045 9.209 280 2HH2 ARG 33 2HH2 ARG 33 -10.964 -7.609 8.766 Start of MODEL 24 1 H TYR 1 H TYR 1 -13.813 14.430 2.309 2 HA TYR 1 HA TYR 1 -12.551 12.831 1.200 3 1HB TYR 1 1HB TYR 1 -15.538 12.420 0.952 4 2HB TYR 1 2HB TYR 1 -14.366 11.124 0.741 5 HD1 TYR 1 HD1 TYR 1 -13.061 10.306 2.659 6 HD2 TYR 1 HD2 TYR 1 -16.067 13.278 3.134 7 HE1 TYR 1 HE1 TYR 1 -13.069 9.901 5.083 8 HE2 TYR 1 HE2 TYR 1 -16.085 12.883 5.560 9 HH TYR 1 HH TYR 1 -15.299 10.540 7.048 10 H LYS 2 H LYS 2 -11.397 12.991 -0.638 11 HA LYS 2 HA LYS 2 -12.640 12.324 -3.135 12 1HB LYS 2 1HB LYS 2 -12.866 14.919 -2.700 13 2HB LYS 2 2HB LYS 2 -11.190 14.939 -3.231 14 1HG LYS 2 1HG LYS 2 -12.089 13.573 -5.252 15 2HG LYS 2 2HG LYS 2 -13.652 14.231 -4.762 16 1HD LYS 2 1HD LYS 2 -12.506 16.513 -4.791 17 2HD LYS 2 2HD LYS 2 -11.194 15.712 -5.659 18 1HE LYS 2 1HE LYS 2 -12.835 14.965 -7.358 19 2HE LYS 2 2HE LYS 2 -14.083 15.882 -6.515 20 1HZ LYS 2 1HZ LYS 2 -11.629 17.010 -7.754 21 2HZ LYS 2 2HZ LYS 2 -12.795 17.901 -6.913 22 3HZ LYS 2 3HZ LYS 2 -13.202 17.135 -8.365 23 H PHE 3 H PHE 3 -10.805 10.862 -1.866 24 HA PHE 3 HA PHE 3 -8.594 10.877 -3.713 25 1HB PHE 3 1HB PHE 3 -8.117 12.406 -1.575 26 2HB PHE 3 2HB PHE 3 -7.704 10.849 -0.870 27 HD1 PHE 3 HD1 PHE 3 -6.810 13.334 -3.409 28 HD2 PHE 3 HD2 PHE 3 -5.755 9.643 -1.588 29 HE1 PHE 3 HE1 PHE 3 -4.581 13.465 -4.438 30 HE2 PHE 3 HE2 PHE 3 -3.522 9.757 -2.608 31 HZ PHE 3 HZ PHE 3 -2.933 11.676 -4.041 32 H ALA 4 H ALA 4 -8.285 8.824 -4.264 33 HA ALA 4 HA ALA 4 -8.751 6.736 -2.271 34 1HB ALA 4 1HB ALA 4 -9.416 6.608 -5.204 35 2HB ALA 4 2HB ALA 4 -10.573 6.745 -3.880 36 3HB ALA 4 3HB ALA 4 -9.598 5.285 -4.052 37 H CYS 5 H CYS 5 -7.321 5.037 -2.185 38 HA CYS 5 HA CYS 5 -4.685 5.479 -3.069 39 1HB CYS 5 1HB CYS 5 -5.845 2.823 -2.223 40 2HB CYS 5 2HB CYS 5 -4.166 3.338 -2.120 41 HG CYS 5 HG CYS 5 -4.840 4.930 -0.171 42 HA PRO 6 HA PRO 6 -4.529 3.779 -7.138 43 1HB PRO 6 1HB PRO 6 -1.975 2.474 -6.485 44 2HB PRO 6 2HB PRO 6 -2.310 3.770 -7.637 45 1HG PRO 6 1HG PRO 6 -0.972 4.212 -5.344 46 2HG PRO 6 2HG PRO 6 -2.053 5.425 -6.055 47 1HD PRO 6 1HD PRO 6 -2.539 3.564 -3.761 48 2HD PRO 6 2HD PRO 6 -3.002 5.267 -3.949 49 H GLU 7 H GLU 7 -4.157 1.701 -4.359 50 HA GLU 7 HA GLU 7 -4.560 -0.704 -5.969 51 1HB GLU 7 1HB GLU 7 -3.674 -0.197 -3.153 52 2HB GLU 7 2HB GLU 7 -4.298 -1.777 -3.604 53 1HG GLU 7 1HG GLU 7 -2.425 -1.080 -5.575 54 2HG GLU 7 2HG GLU 7 -1.699 -0.661 -4.025 55 H CYS 8 H CYS 8 -6.020 0.873 -3.088 56 HA CYS 8 HA CYS 8 -8.451 -0.695 -3.606 57 1HB CYS 8 1HB CYS 8 -9.110 -0.336 -1.345 58 2HB CYS 8 2HB CYS 8 -7.470 -0.907 -1.351 59 HG CYS 8 HG CYS 8 -6.784 1.662 -0.893 60 HA PRO 9 HA PRO 9 -10.879 2.803 -4.545 61 1HB PRO 9 1HB PRO 9 -13.301 1.896 -3.883 62 2HB PRO 9 2HB PRO 9 -12.350 1.122 -5.158 63 1HG PRO 9 1HG PRO 9 -12.797 0.256 -2.333 64 2HG PRO 9 2HG PRO 9 -12.701 -0.724 -3.806 65 1HD PRO 9 1HD PRO 9 -10.614 -0.327 -1.987 66 2HD PRO 9 2HD PRO 9 -10.431 -0.911 -3.644 67 H LYS 10 H LYS 10 -10.441 1.935 -1.272 68 HA LYS 10 HA LYS 10 -12.268 3.269 0.216 69 1HB LYS 10 1HB LYS 10 -9.366 2.740 0.567 70 2HB LYS 10 2HB LYS 10 -10.115 3.887 1.668 71 1HG LYS 10 1HG LYS 10 -10.227 1.817 2.756 72 2HG LYS 10 2HG LYS 10 -11.852 2.095 2.125 73 1HD LYS 10 1HD LYS 10 -11.391 0.632 0.236 74 2HD LYS 10 2HD LYS 10 -9.737 0.395 0.803 75 1HE LYS 10 1HE LYS 10 -10.372 -0.991 2.502 76 2HE LYS 10 2HE LYS 10 -11.945 -0.220 2.689 77 1HZ LYS 10 1HZ LYS 10 -12.723 -1.324 0.721 78 2HZ LYS 10 2HZ LYS 10 -12.079 -2.482 1.773 79 3HZ LYS 10 3HZ LYS 10 -11.194 -1.984 0.420 80 H ARG 11 H ARG 11 -12.888 5.276 0.593 81 HA ARG 11 HA ARG 11 -11.449 7.459 -0.732 82 1HB ARG 11 1HB ARG 11 -13.529 8.746 -0.480 83 2HB ARG 11 2HB ARG 11 -13.799 7.240 -1.341 84 1HG ARG 11 1HG ARG 11 -14.234 6.745 1.417 85 2HG ARG 11 2HG ARG 11 -15.098 8.220 0.984 86 1HD ARG 11 1HD ARG 11 -16.664 6.594 0.512 87 2HD ARG 11 2HD ARG 11 -15.907 6.833 -1.059 88 HE ARG 11 HE ARG 11 -15.463 4.553 0.744 89 1HH1 ARG 11 1HH1 ARG 11 -15.149 6.003 -2.437 90 2HH1 ARG 11 2HH1 ARG 11 -14.634 4.530 -3.184 91 1HH2 ARG 11 1HH2 ARG 11 -14.786 2.627 -0.255 92 2HH2 ARG 11 2HH2 ARG 11 -14.428 2.616 -1.949 93 H PHE 12 H PHE 12 -10.150 8.666 0.457 94 HA PHE 12 HA PHE 12 -10.582 8.819 3.361 95 1HB PHE 12 1HB PHE 12 -8.128 9.576 1.766 96 2HB PHE 12 2HB PHE 12 -8.254 9.549 3.515 97 HD1 PHE 12 HD1 PHE 12 -7.101 7.838 4.484 98 HD2 PHE 12 HD2 PHE 12 -9.005 7.128 0.743 99 HE1 PHE 12 HE1 PHE 12 -6.274 5.523 4.504 100 HE2 PHE 12 HE2 PHE 12 -8.185 4.810 0.761 101 HZ PHE 12 HZ PHE 12 -6.809 3.999 2.642 102 H MET 13 H MET 13 -9.559 11.040 4.218 103 HA MET 13 HA MET 13 -11.249 13.108 3.088 104 1HB MET 13 1HB MET 13 -10.943 12.595 5.589 105 2HB MET 13 2HB MET 13 -9.408 13.438 5.444 106 1HG MET 13 1HG MET 13 -10.621 15.228 6.021 107 2HG MET 13 2HG MET 13 -11.056 15.245 4.313 108 1HE MET 13 1HE MET 13 -12.509 15.291 7.885 109 2HE MET 13 2HE MET 13 -14.055 15.827 7.225 110 3HE MET 13 3HE MET 13 -12.560 16.603 6.707 111 H ARG 14 H ARG 14 -7.784 12.471 3.499 112 HA ARG 14 HA ARG 14 -7.233 14.638 1.589 113 1HB ARG 14 1HB ARG 14 -5.815 14.182 4.218 114 2HB ARG 14 2HB ARG 14 -5.177 15.198 2.935 115 1HG ARG 14 1HG ARG 14 -6.219 16.847 4.028 116 2HG ARG 14 2HG ARG 14 -7.666 16.235 3.223 117 1HD ARG 14 1HD ARG 14 -8.456 15.212 5.118 118 2HD ARG 14 2HD ARG 14 -6.847 15.004 5.807 119 HE ARG 14 HE ARG 14 -7.310 17.725 5.753 120 1HH1 ARG 14 1HH1 ARG 14 -8.797 14.929 7.245 121 2HH1 ARG 14 2HH1 ARG 14 -9.375 15.813 8.615 122 1HH2 ARG 14 1HH2 ARG 14 -8.074 18.886 7.562 123 2HH2 ARG 14 2HH2 ARG 14 -8.965 18.060 8.796 124 H SER 15 H SER 15 -5.138 14.460 0.527 125 HA SER 15 HA SER 15 -4.636 11.919 -0.502 126 1HB SER 15 1HB SER 15 -2.572 12.941 -1.454 127 2HB SER 15 2HB SER 15 -4.012 13.917 -1.724 128 HG SER 15 HG SER 15 -1.783 14.427 -0.152 129 H ASP 16 H ASP 16 -2.972 13.692 2.082 130 HA ASP 16 HA ASP 16 -0.869 11.859 2.463 131 1HB ASP 16 1HB ASP 16 -0.843 12.882 4.845 132 2HB ASP 16 2HB ASP 16 -0.489 13.921 3.471 133 H HIS 17 H HIS 17 -4.176 11.905 3.675 134 HA HIS 17 HA HIS 17 -3.972 10.039 5.741 135 1HB HIS 17 1HB HIS 17 -6.207 10.702 3.832 136 2HB HIS 17 2HB HIS 17 -6.391 9.447 5.048 137 HD1 HIS 17 HD1 HIS 17 -8.317 10.991 6.019 138 HD2 HIS 17 HD2 HIS 17 -4.472 12.533 6.301 139 HE1 HIS 17 HE1 HIS 17 -8.467 12.866 7.686 140 HE2 HIS 17 HE2 HIS 17 -6.146 13.843 7.770 141 H LEU 18 H LEU 18 -3.913 9.616 2.278 142 HA LEU 18 HA LEU 18 -4.140 6.715 2.462 143 1HB LEU 18 1HB LEU 18 -3.664 8.479 0.071 144 2HB LEU 18 2HB LEU 18 -3.979 6.758 0.027 145 HG LEU 18 HG LEU 18 -6.211 7.333 1.154 146 1HD1 LEU 18 1HD1 LEU 18 -6.901 9.692 0.262 147 2HD1 LEU 18 2HD1 LEU 18 -5.176 10.021 0.399 148 3HD1 LEU 18 3HD1 LEU 18 -6.094 9.526 1.820 149 1HD2 LEU 18 1HD2 LEU 18 -6.589 6.595 -0.931 150 2HD2 LEU 18 2HD2 LEU 18 -5.322 7.610 -1.625 151 3HD2 LEU 18 3HD2 LEU 18 -6.906 8.296 -1.266 152 H SER 19 H SER 19 -1.848 9.148 1.257 153 HA SER 19 HA SER 19 0.224 7.671 0.404 154 1HB SER 19 1HB SER 19 0.330 10.091 0.407 155 2HB SER 19 2HB SER 19 0.405 10.127 2.169 156 HG SER 19 HG SER 19 2.460 10.342 0.997 157 H LYS 20 H LYS 20 -0.593 8.133 3.809 158 HA LYS 20 HA LYS 20 1.701 6.590 4.700 159 1HB LYS 20 1HB LYS 20 0.490 8.599 5.897 160 2HB LYS 20 2HB LYS 20 -0.592 7.343 6.481 161 1HG LYS 20 1HG LYS 20 2.263 6.750 6.806 162 2HG LYS 20 2HG LYS 20 1.678 8.138 7.726 163 1HD LYS 20 1HD LYS 20 -0.203 6.646 8.530 164 2HD LYS 20 2HD LYS 20 0.690 5.296 7.827 165 1HE LYS 20 1HE LYS 20 2.028 7.174 9.736 166 2HE LYS 20 2HE LYS 20 1.008 5.869 10.338 167 1HZ LYS 20 1HZ LYS 20 3.391 5.552 8.592 168 2HZ LYS 20 2HZ LYS 20 2.399 4.290 9.127 169 3HZ LYS 20 3HZ LYS 20 3.307 5.179 10.242 170 H HIS 21 H HIS 21 -1.733 6.147 4.133 171 HA HIS 21 HA HIS 21 -1.868 3.580 5.427 172 1HB HIS 21 1HB HIS 21 -3.955 4.488 5.518 173 2HB HIS 21 2HB HIS 21 -3.749 5.385 4.021 174 HD1 HIS 21 HD1 HIS 21 -5.747 2.760 5.323 175 HD2 HIS 21 HD2 HIS 21 -3.762 3.379 1.736 176 HE1 HIS 21 HE1 HIS 21 -6.871 1.258 3.623 177 H ILE 22 H ILE 22 -1.290 4.733 2.146 178 HA ILE 22 HA ILE 22 -1.815 2.298 0.832 179 HB ILE 22 HB ILE 22 -0.077 3.247 -0.890 180 1HG1 ILE 22 1HG1 ILE 22 -0.810 5.939 -0.208 181 2HG1 ILE 22 2HG1 ILE 22 0.062 5.192 1.127 182 1HG2 ILE 22 1HG2 ILE 22 -2.847 4.245 -0.318 183 2HG2 ILE 22 2HG2 ILE 22 -2.315 3.082 -1.533 184 3HG2 ILE 22 3HG2 ILE 22 -1.944 4.795 -1.730 185 1HD1 ILE 22 1HD1 ILE 22 1.488 6.420 -0.500 186 2HD1 ILE 22 2HD1 ILE 22 1.059 5.205 -1.703 187 3HD1 ILE 22 3HD1 ILE 22 1.943 4.734 -0.251 188 H THR 23 H THR 23 1.222 3.604 2.086 189 HA THR 23 HA THR 23 2.916 1.617 1.195 190 HB THR 23 HB THR 23 3.355 3.808 2.592 191 HG1 THR 23 HG1 THR 23 5.170 2.964 1.917 192 1HG2 THR 23 1HG2 THR 23 3.680 1.787 4.784 193 2HG2 THR 23 2HG2 THR 23 2.284 2.859 4.665 194 3HG2 THR 23 3HG2 THR 23 3.902 3.534 4.858 195 H LEU 24 H LEU 24 0.615 1.461 3.818 196 HA LEU 24 HA LEU 24 1.608 -1.171 4.637 197 1HB LEU 24 1HB LEU 24 -0.083 -0.964 6.466 198 2HB LEU 24 2HB LEU 24 1.159 0.276 6.481 199 HG LEU 24 HG LEU 24 -0.760 1.476 4.993 200 1HD1 LEU 24 1HD1 LEU 24 -2.849 0.838 5.431 201 2HD1 LEU 24 2HD1 LEU 24 -2.507 0.571 7.143 202 3HD1 LEU 24 3HD1 LEU 24 -2.122 -0.679 5.961 203 1HD2 LEU 24 1HD2 LEU 24 -0.619 1.594 7.996 204 2HD2 LEU 24 2HD2 LEU 24 -1.185 2.857 6.902 205 3HD2 LEU 24 3HD2 LEU 24 0.516 2.394 6.909 206 H HIS 25 H HIS 25 -1.334 0.385 3.391 207 HA HIS 25 HA HIS 25 -2.858 -2.007 3.291 208 1HB HIS 25 1HB HIS 25 -4.511 -0.551 2.950 209 2HB HIS 25 2HB HIS 25 -3.352 0.755 2.837 210 HD1 HIS 25 HD1 HIS 25 -5.020 -1.790 0.543 211 HD2 HIS 25 HD2 HIS 25 -3.359 2.021 0.465 212 HE1 HIS 25 HE1 HIS 25 -5.508 -0.845 -1.749 213 H GLU 26 H GLU 26 -0.590 -0.473 1.102 214 HA GLU 26 HA GLU 26 -1.286 -2.293 -1.062 215 1HB GLU 26 1HB GLU 26 -0.003 -0.983 -2.459 216 2HB GLU 26 2HB GLU 26 -0.499 0.208 -1.269 217 1HG GLU 26 1HG GLU 26 1.710 0.701 -1.385 218 2HG GLU 26 2HG GLU 26 1.767 -0.522 -0.117 219 H LEU 27 H LEU 27 0.894 -2.082 1.610 220 HA LEU 27 HA LEU 27 3.099 -3.532 0.802 221 1HB LEU 27 1HB LEU 27 3.103 -2.633 2.985 222 2HB LEU 27 2HB LEU 27 1.620 -3.456 3.418 223 1HD1 LEU 27 1HD1 LEU 27 3.937 -3.648 5.288 224 2HD1 LEU 27 2HD1 LEU 27 5.022 -3.406 3.920 225 3HD1 LEU 27 3HD1 LEU 27 5.043 -4.933 4.803 226 1HD2 LEU 27 1HD2 LEU 27 2.980 -6.109 5.064 227 2HD2 LEU 27 2HD2 LEU 27 2.112 -6.426 3.561 228 3HD2 LEU 27 3HD2 LEU 27 1.584 -5.124 4.626 229 H LEU 28 H LEU 28 -0.044 -4.791 1.893 230 HA LEU 28 HA LEU 28 0.727 -7.536 1.523 231 1HB LEU 28 1HB LEU 28 -1.795 -6.110 2.256 232 2HB LEU 28 2HB LEU 28 -1.890 -7.775 1.717 233 HG LEU 28 HG LEU 28 -0.049 -6.997 3.956 234 1HD1 LEU 28 1HD1 LEU 28 -1.838 -7.586 5.531 235 2HD1 LEU 28 2HD1 LEU 28 -2.974 -7.685 4.185 236 3HD1 LEU 28 3HD1 LEU 28 -2.223 -6.143 4.594 237 1HD2 LEU 28 1HD2 LEU 28 -0.463 -9.348 4.613 238 2HD2 LEU 28 2HD2 LEU 28 0.280 -9.193 3.021 239 3HD2 LEU 28 3HD2 LEU 28 -1.442 -9.550 3.159 240 H GLY 29 H GLY 29 -1.293 -5.195 -0.232 241 1HA GLY 29 1HA GLY 29 -0.907 -5.420 -2.739 242 2HA GLY 29 2HA GLY 29 -1.413 -7.085 -2.496 243 H GLU 30 H GLU 30 -3.144 -6.812 -3.950 244 HA GLU 30 HA GLU 30 -5.294 -5.015 -3.058 245 1HB GLU 30 1HB GLU 30 -6.273 -5.425 -5.325 246 2HB GLU 30 2HB GLU 30 -4.716 -4.612 -5.342 247 1HG GLU 30 1HG GLU 30 -4.443 -7.493 -5.520 248 2HG GLU 30 2HG GLU 30 -5.441 -6.832 -6.815 249 H GLU 31 H GLU 31 -4.516 -8.385 -3.675 250 HA GLU 31 HA GLU 31 -7.179 -9.366 -3.489 251 1HB GLU 31 1HB GLU 31 -5.154 -10.534 -4.524 252 2HB GLU 31 2HB GLU 31 -4.685 -10.948 -2.881 253 1HG GLU 31 1HG GLU 31 -5.820 -12.822 -3.701 254 2HG GLU 31 2HG GLU 31 -6.970 -12.009 -2.640 255 H ARG 32 H ARG 32 -8.285 -8.828 -1.694 256 HA ARG 32 HA ARG 32 -7.054 -9.341 0.926 257 1HB ARG 32 1HB ARG 32 -8.084 -7.055 0.281 258 2HB ARG 32 2HB ARG 32 -9.635 -7.856 0.496 259 1HG ARG 32 1HG ARG 32 -8.478 -8.543 2.807 260 2HG ARG 32 2HG ARG 32 -7.631 -7.026 2.499 261 1HD ARG 32 1HD ARG 32 -9.567 -6.530 3.806 262 2HD ARG 32 2HD ARG 32 -9.853 -5.939 2.170 263 HE ARG 32 HE ARG 32 -11.564 -7.445 1.950 264 1HH1 ARG 32 1HH1 ARG 32 -9.663 -8.323 4.761 265 2HH1 ARG 32 2HH1 ARG 32 -10.791 -9.520 5.299 266 1HH2 ARG 32 1HH2 ARG 32 -13.044 -9.023 2.672 267 2HH2 ARG 32 2HH2 ARG 32 -12.706 -9.918 4.114 268 H ARG 33 H ARG 33 -7.558 -11.669 0.012 269 HA ARG 33 HA ARG 33 -10.303 -12.470 0.639 270 1HB ARG 33 1HB ARG 33 -8.014 -13.978 -0.636 271 2HB ARG 33 2HB ARG 33 -9.583 -14.689 -0.282 272 1HG ARG 33 1HG ARG 33 -10.511 -12.734 -1.711 273 2HG ARG 33 2HG ARG 33 -8.857 -12.630 -2.319 274 1HD ARG 33 1HD ARG 33 -9.173 -15.233 -2.614 275 2HD ARG 33 2HD ARG 33 -10.879 -14.792 -2.649 276 HE ARG 33 HE ARG 33 -8.917 -14.305 -4.687 277 1HH1 ARG 33 1HH1 ARG 33 -11.968 -13.212 -3.357 278 2HH1 ARG 33 2HH1 ARG 33 -12.482 -12.467 -4.832 279 1HH2 ARG 33 1HH2 ARG 33 -9.602 -13.319 -6.625 280 2HH2 ARG 33 2HH2 ARG 33 -11.141 -12.528 -6.687 Start of MODEL 25 1 H TYR 1 H TYR 1 -12.945 15.062 0.079 2 HA TYR 1 HA TYR 1 -12.630 12.836 0.839 3 1HB TYR 1 1HB TYR 1 -15.460 13.159 1.442 4 2HB TYR 1 2HB TYR 1 -15.158 11.684 0.529 5 HD1 TYR 1 HD1 TYR 1 -14.806 9.785 1.778 6 HD2 TYR 1 HD2 TYR 1 -13.614 13.532 3.400 7 HE1 TYR 1 HE1 TYR 1 -14.079 8.656 3.837 8 HE2 TYR 1 HE2 TYR 1 -12.882 12.414 5.463 9 HH TYR 1 HH TYR 1 -13.764 9.777 6.540 10 H LYS 2 H LYS 2 -11.633 13.096 -1.216 11 HA LYS 2 HA LYS 2 -12.984 11.639 -3.318 12 1HB LYS 2 1HB LYS 2 -13.304 14.340 -3.393 13 2HB LYS 2 2HB LYS 2 -11.832 14.161 -4.336 14 1HG LYS 2 1HG LYS 2 -13.643 12.193 -5.243 15 2HG LYS 2 2HG LYS 2 -14.532 13.713 -5.119 16 1HD LYS 2 1HD LYS 2 -12.955 14.826 -6.536 17 2HD LYS 2 2HD LYS 2 -11.875 13.431 -6.516 18 1HE LYS 2 1HE LYS 2 -14.670 13.090 -7.500 19 2HE LYS 2 2HE LYS 2 -13.484 13.867 -8.547 20 1HZ LYS 2 1HZ LYS 2 -12.076 11.919 -8.349 21 2HZ LYS 2 2HZ LYS 2 -13.600 11.483 -8.937 22 3HZ LYS 2 3HZ LYS 2 -13.198 11.174 -7.323 23 H PHE 3 H PHE 3 -10.828 10.839 -1.842 24 HA PHE 3 HA PHE 3 -8.743 10.732 -3.887 25 1HB PHE 3 1HB PHE 3 -8.309 12.498 -1.982 26 2HB PHE 3 2HB PHE 3 -7.879 11.076 -1.039 27 HD1 PHE 3 HD1 PHE 3 -6.898 13.297 -3.744 28 HD2 PHE 3 HD2 PHE 3 -5.952 9.713 -1.670 29 HE1 PHE 3 HE1 PHE 3 -4.640 13.331 -4.719 30 HE2 PHE 3 HE2 PHE 3 -3.690 9.731 -2.632 31 HZ PHE 3 HZ PHE 3 -3.032 11.548 -4.165 32 H ALA 4 H ALA 4 -8.710 8.630 -4.348 33 HA ALA 4 HA ALA 4 -8.829 6.701 -2.156 34 1HB ALA 4 1HB ALA 4 -9.567 6.297 -5.047 35 2HB ALA 4 2HB ALA 4 -10.695 6.503 -3.707 36 3HB ALA 4 3HB ALA 4 -9.662 5.075 -3.779 37 H CYS 5 H CYS 5 -7.426 4.912 -2.153 38 HA CYS 5 HA CYS 5 -4.787 5.443 -3.008 39 1HB CYS 5 1HB CYS 5 -5.914 2.768 -2.160 40 2HB CYS 5 2HB CYS 5 -4.231 3.278 -2.097 41 HG CYS 5 HG CYS 5 -5.966 3.497 0.172 42 HA PRO 6 HA PRO 6 -4.585 3.751 -7.081 43 1HB PRO 6 1HB PRO 6 -2.151 2.525 -7.075 44 2HB PRO 6 2HB PRO 6 -2.354 4.279 -7.153 45 1HG PRO 6 1HG PRO 6 -1.732 2.546 -4.791 46 2HG PRO 6 2HG PRO 6 -1.024 4.106 -5.253 47 1HD PRO 6 1HD PRO 6 -2.914 3.898 -3.343 48 2HD PRO 6 2HD PRO 6 -2.812 5.307 -4.417 49 H GLU 7 H GLU 7 -4.368 1.655 -4.319 50 HA GLU 7 HA GLU 7 -4.750 -0.722 -5.992 51 1HB GLU 7 1HB GLU 7 -2.955 -0.713 -4.238 52 2HB GLU 7 2HB GLU 7 -4.218 -0.618 -3.024 53 1HG GLU 7 1HG GLU 7 -5.120 -2.755 -4.249 54 2HG GLU 7 2HG GLU 7 -3.446 -2.882 -4.789 55 H CYS 8 H CYS 8 -6.177 0.853 -3.091 56 HA CYS 8 HA CYS 8 -8.612 -0.716 -3.584 57 1HB CYS 8 1HB CYS 8 -9.289 -0.259 -1.319 58 2HB CYS 8 2HB CYS 8 -7.687 -0.939 -1.331 59 HG CYS 8 HG CYS 8 -7.982 2.128 -0.995 60 HA PRO 9 HA PRO 9 -11.020 2.787 -4.566 61 1HB PRO 9 1HB PRO 9 -13.453 1.864 -3.965 62 2HB PRO 9 2HB PRO 9 -12.474 1.102 -5.223 63 1HG PRO 9 1HG PRO 9 -12.978 0.216 -2.416 64 2HG PRO 9 2HG PRO 9 -12.846 -0.755 -3.893 65 1HD PRO 9 1HD PRO 9 -10.802 -0.356 -2.022 66 2HD PRO 9 2HD PRO 9 -10.582 -0.940 -3.676 67 H LYS 10 H LYS 10 -10.440 2.019 -1.352 68 HA LYS 10 HA LYS 10 -12.361 3.322 0.136 69 1HB LYS 10 1HB LYS 10 -9.463 2.746 0.547 70 2HB LYS 10 2HB LYS 10 -10.265 3.835 1.670 71 1HG LYS 10 1HG LYS 10 -12.039 1.858 1.714 72 2HG LYS 10 2HG LYS 10 -10.611 0.921 1.267 73 1HD LYS 10 1HD LYS 10 -9.422 1.769 3.215 74 2HD LYS 10 2HD LYS 10 -10.811 2.768 3.647 75 1HE LYS 10 1HE LYS 10 -11.047 -0.211 3.363 76 2HE LYS 10 2HE LYS 10 -10.498 0.528 4.866 77 1HZ LYS 10 1HZ LYS 10 -12.575 1.811 4.913 78 2HZ LYS 10 2HZ LYS 10 -12.856 0.144 4.954 79 3HZ LYS 10 3HZ LYS 10 -13.103 1.007 3.521 80 H ARG 11 H ARG 11 -12.971 5.346 0.378 81 HA ARG 11 HA ARG 11 -11.377 7.468 -0.854 82 1HB ARG 11 1HB ARG 11 -13.471 8.850 -0.471 83 2HB ARG 11 2HB ARG 11 -13.616 7.530 -1.621 84 1HG ARG 11 1HG ARG 11 -14.937 6.263 -0.202 85 2HG ARG 11 2HG ARG 11 -14.401 7.132 1.237 86 1HD ARG 11 1HD ARG 11 -16.231 8.383 1.084 87 2HD ARG 11 2HD ARG 11 -15.576 9.066 -0.404 88 HE ARG 11 HE ARG 11 -16.893 6.593 -0.892 89 1HH1 ARG 11 1HH1 ARG 11 -17.506 9.985 -0.278 90 2HH1 ARG 11 2HH1 ARG 11 -19.029 9.984 -1.100 91 1HH2 ARG 11 1HH2 ARG 11 -18.902 6.598 -1.973 92 2HH2 ARG 11 2HH2 ARG 11 -19.822 8.062 -2.062 93 H PHE 12 H PHE 12 -10.053 8.586 0.394 94 HA PHE 12 HA PHE 12 -10.523 8.699 3.283 95 1HB PHE 12 1HB PHE 12 -8.097 9.543 1.683 96 2HB PHE 12 2HB PHE 12 -8.209 9.526 3.432 97 HD1 PHE 12 HD1 PHE 12 -6.974 7.867 4.386 98 HD2 PHE 12 HD2 PHE 12 -8.952 7.053 0.706 99 HE1 PHE 12 HE1 PHE 12 -6.090 5.571 4.420 100 HE2 PHE 12 HE2 PHE 12 -8.078 4.756 0.739 101 HZ PHE 12 HZ PHE 12 -6.635 4.006 2.595 102 H MET 13 H MET 13 -9.210 11.039 3.952 103 HA MET 13 HA MET 13 -11.092 13.047 2.946 104 1HB MET 13 1HB MET 13 -10.669 12.468 5.469 105 2HB MET 13 2HB MET 13 -9.269 13.513 5.274 106 1HG MET 13 1HG MET 13 -10.704 15.345 4.591 107 2HG MET 13 2HG MET 13 -12.118 14.302 4.713 108 1HE MET 13 1HE MET 13 -13.067 16.362 6.110 109 2HE MET 13 2HE MET 13 -13.172 16.048 7.843 110 3HE MET 13 3HE MET 13 -13.678 14.813 6.692 111 H ARG 14 H ARG 14 -7.626 12.455 3.356 112 HA ARG 14 HA ARG 14 -7.091 14.614 1.441 113 1HB ARG 14 1HB ARG 14 -5.775 14.269 4.135 114 2HB ARG 14 2HB ARG 14 -5.055 15.216 2.842 115 1HG ARG 14 1HG ARG 14 -6.147 16.935 3.742 116 2HG ARG 14 2HG ARG 14 -7.579 16.255 2.968 117 1HD ARG 14 1HD ARG 14 -7.947 14.913 5.059 118 2HD ARG 14 2HD ARG 14 -6.652 15.846 5.807 119 HE ARG 14 HE ARG 14 -9.338 16.730 5.240 120 1HH1 ARG 14 1HH1 ARG 14 -6.054 17.746 5.906 121 2HH1 ARG 14 2HH1 ARG 14 -6.526 19.306 6.490 122 1HH2 ARG 14 1HH2 ARG 14 -9.953 18.785 6.007 123 2HH2 ARG 14 2HH2 ARG 14 -8.740 19.896 6.548 124 H SER 15 H SER 15 -4.963 14.461 0.428 125 HA SER 15 HA SER 15 -4.374 11.923 -0.548 126 1HB SER 15 1HB SER 15 -3.655 13.815 -1.810 127 2HB SER 15 2HB SER 15 -2.718 14.451 -0.459 128 HG SER 15 HG SER 15 -2.171 12.055 -1.885 129 H ASP 16 H ASP 16 -2.862 13.718 2.114 130 HA ASP 16 HA ASP 16 -0.785 11.886 2.634 131 1HB ASP 16 1HB ASP 16 -0.914 12.935 5.010 132 2HB ASP 16 2HB ASP 16 -0.439 13.943 3.649 133 H HIS 17 H HIS 17 -4.140 12.011 3.739 134 HA HIS 17 HA HIS 17 -4.054 10.138 5.797 135 1HB HIS 17 1HB HIS 17 -6.206 10.832 3.804 136 2HB HIS 17 2HB HIS 17 -6.459 9.596 5.026 137 HD1 HIS 17 HD1 HIS 17 -8.383 11.196 5.918 138 HD2 HIS 17 HD2 HIS 17 -4.516 12.654 6.310 139 HE1 HIS 17 HE1 HIS 17 -8.546 13.098 7.553 140 HE2 HIS 17 HE2 HIS 17 -6.212 14.035 7.688 141 H LEU 18 H LEU 18 -3.890 9.701 2.338 142 HA LEU 18 HA LEU 18 -4.195 6.812 2.492 143 1HB LEU 18 1HB LEU 18 -3.540 8.637 0.194 144 2HB LEU 18 2HB LEU 18 -3.747 6.906 0.056 145 HG LEU 18 HG LEU 18 -6.109 7.337 1.009 146 1HD1 LEU 18 1HD1 LEU 18 -5.187 10.085 0.268 147 2HD1 LEU 18 2HD1 LEU 18 -6.085 9.556 1.690 148 3HD1 LEU 18 3HD1 LEU 18 -6.886 9.635 0.121 149 1HD2 LEU 18 1HD2 LEU 18 -5.076 7.928 -1.723 150 2HD2 LEU 18 2HD2 LEU 18 -6.801 8.064 -1.377 151 3HD2 LEU 18 3HD2 LEU 18 -5.973 6.524 -1.146 152 H SER 19 H SER 19 -1.755 9.169 1.449 153 HA SER 19 HA SER 19 0.327 7.660 0.729 154 1HB SER 19 1HB SER 19 0.513 10.067 0.777 155 2HB SER 19 2HB SER 19 0.444 10.086 2.539 156 HG SER 19 HG SER 19 2.542 9.365 0.835 157 H LYS 20 H LYS 20 -0.631 8.154 4.108 158 HA LYS 20 HA LYS 20 1.551 6.559 5.122 159 1HB LYS 20 1HB LYS 20 0.417 8.495 6.337 160 2HB LYS 20 2HB LYS 20 -0.922 7.394 6.633 161 1HG LYS 20 1HG LYS 20 1.029 5.863 7.567 162 2HG LYS 20 2HG LYS 20 1.802 7.430 7.800 163 1HD LYS 20 1HD LYS 20 0.690 7.090 9.813 164 2HD LYS 20 2HD LYS 20 -0.428 8.112 8.910 165 1HE LYS 20 1HE LYS 20 -1.707 6.132 8.252 166 2HE LYS 20 2HE LYS 20 -0.583 5.107 9.141 167 1HZ LYS 20 1HZ LYS 20 -1.245 6.192 11.185 168 2HZ LYS 20 2HZ LYS 20 -2.605 5.560 10.403 169 3HZ LYS 20 3HZ LYS 20 -2.292 7.222 10.343 170 H HIS 21 H HIS 21 -1.820 6.069 4.270 171 HA HIS 21 HA HIS 21 -1.960 3.455 5.497 172 1HB HIS 21 1HB HIS 21 -4.055 4.366 5.564 173 2HB HIS 21 2HB HIS 21 -3.831 5.269 4.075 174 HD1 HIS 21 HD1 HIS 21 -5.924 2.739 5.296 175 HD2 HIS 21 HD2 HIS 21 -3.701 3.152 1.819 176 HE1 HIS 21 HE1 HIS 21 -7.009 1.229 3.577 177 H ILE 22 H ILE 22 -1.402 4.746 2.249 178 HA ILE 22 HA ILE 22 -1.778 2.312 0.874 179 HB ILE 22 HB ILE 22 -0.174 3.398 -0.853 180 1HG1 ILE 22 1HG1 ILE 22 -0.904 6.051 -0.093 181 2HG1 ILE 22 2HG1 ILE 22 -0.045 5.287 1.239 182 1HG2 ILE 22 1HG2 ILE 22 -2.971 4.033 -0.148 183 2HG2 ILE 22 2HG2 ILE 22 -2.300 3.352 -1.629 184 3HG2 ILE 22 3HG2 ILE 22 -2.198 5.087 -1.331 185 1HD1 ILE 22 1HD1 ILE 22 1.391 6.550 -0.361 186 2HD1 ILE 22 2HD1 ILE 22 0.986 5.339 -1.578 187 3HD1 ILE 22 3HD1 ILE 22 1.856 4.866 -0.118 188 H THR 23 H THR 23 1.162 3.788 2.157 189 HA THR 23 HA THR 23 3.001 2.002 1.162 190 HB THR 23 HB THR 23 3.246 4.129 2.709 191 HG1 THR 23 HG1 THR 23 5.142 3.575 1.997 192 1HG2 THR 23 1HG2 THR 23 2.326 2.937 4.718 193 2HG2 THR 23 2HG2 THR 23 3.885 3.733 4.937 194 3HG2 THR 23 3HG2 THR 23 3.809 1.982 4.728 195 H LEU 24 H LEU 24 0.664 1.439 3.644 196 HA LEU 24 HA LEU 24 1.880 -1.165 4.275 197 1HB LEU 24 1HB LEU 24 0.292 -1.205 6.185 198 2HB LEU 24 2HB LEU 24 1.422 0.138 6.244 199 HG LEU 24 HG LEU 24 -0.651 1.250 4.911 200 1HD1 LEU 24 1HD1 LEU 24 -2.637 0.367 5.336 201 2HD1 LEU 24 2HD1 LEU 24 -2.256 0.125 7.043 202 3HD1 LEU 24 3HD1 LEU 24 -1.766 -1.079 5.853 203 1HD2 LEU 24 1HD2 LEU 24 -0.464 1.213 7.911 204 2HD2 LEU 24 2HD2 LEU 24 -1.060 2.513 6.877 205 3HD2 LEU 24 3HD2 LEU 24 0.655 2.103 6.877 206 H HIS 25 H HIS 25 -1.165 0.377 3.296 207 HA HIS 25 HA HIS 25 -2.615 -2.037 3.024 208 1HB HIS 25 1HB HIS 25 -4.299 -0.562 2.920 209 2HB HIS 25 2HB HIS 25 -3.175 0.765 2.717 210 HD1 HIS 25 HD1 HIS 25 -5.114 -1.731 0.622 211 HD2 HIS 25 HD2 HIS 25 -3.246 1.970 0.296 212 HE1 HIS 25 HE1 HIS 25 -5.727 -0.818 -1.652 213 H GLU 26 H GLU 26 -0.458 -0.272 0.911 214 HA GLU 26 HA GLU 26 -1.211 -1.719 -1.458 215 1HB GLU 26 1HB GLU 26 -0.163 0.546 -1.510 216 2HB GLU 26 2HB GLU 26 1.323 -0.164 -0.895 217 1HG GLU 26 1HG GLU 26 1.539 0.120 -3.248 218 2HG GLU 26 2HG GLU 26 1.408 -1.604 -2.905 219 H LEU 27 H LEU 27 0.802 -2.288 1.291 220 HA LEU 27 HA LEU 27 2.265 -4.431 -0.085 221 1HB LEU 27 1HB LEU 27 2.610 -3.106 2.596 222 2HB LEU 27 2HB LEU 27 3.473 -4.568 2.160 223 1HD1 LEU 27 1HD1 LEU 27 3.272 -1.912 -0.639 224 2HD1 LEU 27 2HD1 LEU 27 4.223 -0.821 0.369 225 3HD1 LEU 27 3HD1 LEU 27 2.609 -1.317 0.884 226 1HD2 LEU 27 1HD2 LEU 27 5.777 -3.211 2.390 227 2HD2 LEU 27 2HD2 LEU 27 4.630 -2.029 3.018 228 3HD2 LEU 27 3HD2 LEU 27 5.735 -1.581 1.719 229 H LEU 28 H LEU 28 0.884 -4.199 3.205 230 HA LEU 28 HA LEU 28 -0.060 -6.968 2.907 231 1HB LEU 28 1HB LEU 28 0.972 -5.369 5.174 232 2HB LEU 28 2HB LEU 28 -0.334 -6.477 5.547 233 HG LEU 28 HG LEU 28 1.181 -8.216 4.280 234 1HD1 LEU 28 1HD1 LEU 28 2.843 -6.576 3.548 235 2HD1 LEU 28 2HD1 LEU 28 3.555 -7.800 4.599 236 3HD1 LEU 28 3HD1 LEU 28 3.203 -6.192 5.232 237 1HD2 LEU 28 1HD2 LEU 28 1.845 -7.252 7.059 238 2HD2 LEU 28 2HD2 LEU 28 2.153 -8.860 6.401 239 3HD2 LEU 28 3HD2 LEU 28 0.495 -8.309 6.643 240 H GLY 29 H GLY 29 -1.094 -4.040 4.694 241 1HA GLY 29 1HA GLY 29 -3.218 -2.987 4.301 242 2HA GLY 29 2HA GLY 29 -3.840 -4.533 3.746 243 H GLU 30 H GLU 30 -4.311 -2.430 6.065 244 HA GLU 30 HA GLU 30 -4.100 -3.972 8.449 245 1HB GLU 30 1HB GLU 30 -5.542 -2.199 9.448 246 2HB GLU 30 2HB GLU 30 -4.118 -1.576 8.629 247 1HG GLU 30 1HG GLU 30 -6.524 -1.735 6.955 248 2HG GLU 30 2HG GLU 30 -6.637 -0.622 8.317 249 H GLU 31 H GLU 31 -5.115 -5.922 8.318 250 HA GLU 31 HA GLU 31 -7.978 -5.943 7.657 251 1HB GLU 31 1HB GLU 31 -5.985 -8.213 7.780 252 2HB GLU 31 2HB GLU 31 -7.695 -8.400 7.419 253 1HG GLU 31 1HG GLU 31 -5.598 -7.020 5.771 254 2HG GLU 31 2HG GLU 31 -6.545 -8.448 5.358 255 H ARG 32 H ARG 32 -9.368 -5.994 9.280 256 HA ARG 32 HA ARG 32 -8.464 -6.880 11.923 257 1HB ARG 32 1HB ARG 32 -9.656 -4.627 11.454 258 2HB ARG 32 2HB ARG 32 -11.121 -5.594 11.346 259 1HG ARG 32 1HG ARG 32 -10.535 -6.485 13.644 260 2HG ARG 32 2HG ARG 32 -9.325 -5.203 13.719 261 1HD ARG 32 1HD ARG 32 -12.228 -4.681 13.127 262 2HD ARG 32 2HD ARG 32 -11.576 -4.691 14.764 263 HE ARG 32 HE ARG 32 -9.960 -2.958 13.427 264 1HH1 ARG 32 1HH1 ARG 32 -13.424 -3.178 13.889 265 2HH1 ARG 32 2HH1 ARG 32 -13.669 -1.469 13.785 266 1HH2 ARG 32 1HH2 ARG 32 -10.290 -0.707 13.288 267 2HH2 ARG 32 2HH2 ARG 32 -11.891 -0.064 13.443 268 H ARG 33 H ARG 33 -11.275 -7.286 9.757 269 HA ARG 33 HA ARG 33 -11.496 -10.066 10.608 270 1HB ARG 33 1HB ARG 33 -13.074 -8.225 11.851 271 2HB ARG 33 2HB ARG 33 -14.098 -8.682 10.498 272 1HG ARG 33 1HG ARG 33 -13.647 -11.095 11.202 273 2HG ARG 33 2HG ARG 33 -13.037 -10.405 12.707 274 1HD ARG 33 1HD ARG 33 -15.739 -9.661 11.637 275 2HD ARG 33 2HD ARG 33 -15.508 -11.125 12.592 276 HE ARG 33 HE ARG 33 -14.425 -8.795 13.856 277 1HH1 ARG 33 1HH1 ARG 33 -17.372 -10.615 13.337 278 2HH1 ARG 33 2HH1 ARG 33 -18.133 -10.026 14.776 279 1HH2 ARG 33 1HH2 ARG 33 -15.433 -8.026 15.750 280 2HH2 ARG 33 2HH2 ARG 33 -17.033 -8.556 16.146 Start of MODEL 26 1 H TYR 1 H TYR 1 -13.391 15.212 -0.525 2 HA TYR 1 HA TYR 1 -12.501 13.240 0.653 3 1HB TYR 1 1HB TYR 1 -15.357 12.275 0.545 4 2HB TYR 1 2HB TYR 1 -13.988 11.549 1.377 5 HD1 TYR 1 HD1 TYR 1 -12.997 12.895 3.360 6 HD2 TYR 1 HD2 TYR 1 -16.850 13.620 1.713 7 HE1 TYR 1 HE1 TYR 1 -13.667 14.022 5.440 8 HE2 TYR 1 HE2 TYR 1 -17.532 14.749 3.787 9 HH TYR 1 HH TYR 1 -15.840 16.025 5.831 10 H LYS 2 H LYS 2 -11.603 13.412 -1.461 11 HA LYS 2 HA LYS 2 -12.854 11.586 -3.363 12 1HB LYS 2 1HB LYS 2 -12.375 13.177 -5.247 13 2HB LYS 2 2HB LYS 2 -13.674 13.673 -4.173 14 1HG LYS 2 1HG LYS 2 -12.369 15.350 -3.183 15 2HG LYS 2 2HG LYS 2 -10.869 14.683 -3.833 16 1HD LYS 2 1HD LYS 2 -11.933 15.157 -6.141 17 2HD LYS 2 2HD LYS 2 -13.028 16.212 -5.246 18 1HE LYS 2 1HE LYS 2 -10.050 16.428 -4.946 19 2HE LYS 2 2HE LYS 2 -10.902 17.242 -6.258 20 1HZ LYS 2 1HZ LYS 2 -12.274 18.363 -4.584 21 2HZ LYS 2 2HZ LYS 2 -10.632 18.723 -4.397 22 3HZ LYS 2 3HZ LYS 2 -11.380 17.626 -3.350 23 H PHE 3 H PHE 3 -10.779 10.837 -1.864 24 HA PHE 3 HA PHE 3 -8.588 10.721 -3.807 25 1HB PHE 3 1HB PHE 3 -8.294 12.373 -1.731 26 2HB PHE 3 2HB PHE 3 -7.836 10.877 -0.926 27 HD1 PHE 3 HD1 PHE 3 -6.908 13.347 -3.443 28 HD2 PHE 3 HD2 PHE 3 -5.831 9.677 -1.594 29 HE1 PHE 3 HE1 PHE 3 -4.640 13.545 -4.371 30 HE2 PHE 3 HE2 PHE 3 -3.560 9.857 -2.512 31 HZ PHE 3 HZ PHE 3 -2.961 11.801 -3.910 32 H ALA 4 H ALA 4 -8.447 8.640 -4.329 33 HA ALA 4 HA ALA 4 -8.739 6.638 -2.217 34 1HB ALA 4 1HB ALA 4 -10.595 6.493 -3.751 35 2HB ALA 4 2HB ALA 4 -9.556 5.083 -3.949 36 3HB ALA 4 3HB ALA 4 -9.490 6.398 -5.122 37 H CYS 5 H CYS 5 -7.296 4.941 -2.126 38 HA CYS 5 HA CYS 5 -4.674 5.404 -3.014 39 1HB CYS 5 1HB CYS 5 -5.810 2.733 -2.173 40 2HB CYS 5 2HB CYS 5 -4.136 3.263 -2.070 41 HG CYS 5 HG CYS 5 -4.863 4.894 -0.145 42 HA PRO 6 HA PRO 6 -4.451 3.759 -7.103 43 1HB PRO 6 1HB PRO 6 -1.978 2.330 -6.346 44 2HB PRO 6 2HB PRO 6 -2.221 3.589 -7.560 45 1HG PRO 6 1HG PRO 6 -0.933 4.093 -5.269 46 2HG PRO 6 2HG PRO 6 -1.990 5.300 -6.024 47 1HD PRO 6 1HD PRO 6 -2.527 3.507 -3.688 48 2HD PRO 6 2HD PRO 6 -2.964 5.212 -3.925 49 H GLU 7 H GLU 7 -4.237 1.624 -4.351 50 HA GLU 7 HA GLU 7 -4.742 -0.731 -6.008 51 1HB GLU 7 1HB GLU 7 -3.036 -0.564 -4.028 52 2HB GLU 7 2HB GLU 7 -4.457 -0.828 -3.031 53 1HG GLU 7 1HG GLU 7 -3.611 -2.654 -5.264 54 2HG GLU 7 2HG GLU 7 -3.165 -2.882 -3.575 55 H CYS 8 H CYS 8 -6.130 0.757 -3.034 56 HA CYS 8 HA CYS 8 -8.618 -0.681 -3.609 57 1HB CYS 8 1HB CYS 8 -9.301 -0.219 -1.347 58 2HB CYS 8 2HB CYS 8 -7.718 -0.941 -1.351 59 HG CYS 8 HG CYS 8 -7.531 0.977 0.306 60 HA PRO 9 HA PRO 9 -10.940 2.879 -4.602 61 1HB PRO 9 1HB PRO 9 -13.396 1.988 -4.064 62 2HB PRO 9 2HB PRO 9 -12.399 1.217 -5.303 63 1HG PRO 9 1HG PRO 9 -12.979 0.324 -2.511 64 2HG PRO 9 2HG PRO 9 -12.834 -0.642 -3.990 65 1HD PRO 9 1HD PRO 9 -10.820 -0.287 -2.078 66 2HD PRO 9 2HD PRO 9 -10.578 -0.865 -3.731 67 H LYS 10 H LYS 10 -10.457 2.074 -1.375 68 HA LYS 10 HA LYS 10 -12.406 3.414 0.051 69 1HB LYS 10 1HB LYS 10 -9.589 2.640 0.558 70 2HB LYS 10 2HB LYS 10 -10.263 3.874 1.615 71 1HG LYS 10 1HG LYS 10 -10.806 2.014 2.801 72 2HG LYS 10 2HG LYS 10 -12.248 2.144 1.793 73 1HD LYS 10 1HD LYS 10 -10.024 0.612 0.618 74 2HD LYS 10 2HD LYS 10 -10.758 -0.108 2.052 75 1HE LYS 10 1HE LYS 10 -12.438 0.892 -0.224 76 2HE LYS 10 2HE LYS 10 -11.719 -0.718 -0.257 77 1HZ LYS 10 1HZ LYS 10 -12.847 -1.174 1.870 78 2HZ LYS 10 2HZ LYS 10 -13.932 -0.850 0.614 79 3HZ LYS 10 3HZ LYS 10 -13.610 0.334 1.777 80 H ARG 11 H ARG 11 -12.974 5.454 0.271 81 HA ARG 11 HA ARG 11 -11.260 7.541 -0.855 82 1HB ARG 11 1HB ARG 11 -13.308 8.980 -0.647 83 2HB ARG 11 2HB ARG 11 -13.487 7.608 -1.728 84 1HG ARG 11 1HG ARG 11 -14.304 6.997 0.994 85 2HG ARG 11 2HG ARG 11 -15.212 8.332 0.287 86 1HD ARG 11 1HD ARG 11 -14.864 6.138 -1.580 87 2HD ARG 11 2HD ARG 11 -15.668 5.623 -0.099 88 HE ARG 11 HE ARG 11 -16.791 8.031 -1.143 89 1HH1 ARG 11 1HH1 ARG 11 -16.791 4.548 -1.525 90 2HH1 ARG 11 2HH1 ARG 11 -18.380 4.502 -2.209 91 1HH2 ARG 11 1HH2 ARG 11 -18.884 7.961 -2.045 92 2HH2 ARG 11 2HH2 ARG 11 -19.569 6.438 -2.506 93 H PHE 12 H PHE 12 -10.002 8.650 0.462 94 HA PHE 12 HA PHE 12 -10.603 8.710 3.327 95 1HB PHE 12 1HB PHE 12 -8.097 9.563 1.865 96 2HB PHE 12 2HB PHE 12 -8.292 9.501 3.606 97 HD1 PHE 12 HD1 PHE 12 -7.073 7.822 4.546 98 HD2 PHE 12 HD2 PHE 12 -8.969 7.091 0.806 99 HE1 PHE 12 HE1 PHE 12 -6.203 5.523 4.557 100 HE2 PHE 12 HE2 PHE 12 -8.107 4.789 0.816 101 HZ PHE 12 HZ PHE 12 -6.714 3.995 2.691 102 H MET 13 H MET 13 -9.390 10.979 4.186 103 HA MET 13 HA MET 13 -11.190 13.042 3.176 104 1HB MET 13 1HB MET 13 -9.428 12.967 5.631 105 2HB MET 13 2HB MET 13 -10.491 14.299 5.204 106 1HG MET 13 1HG MET 13 -11.961 13.267 6.527 107 2HG MET 13 2HG MET 13 -12.223 12.216 5.137 108 1HE MET 13 1HE MET 13 -10.362 12.886 8.328 109 2HE MET 13 2HE MET 13 -10.051 11.299 9.030 110 3HE MET 13 3HE MET 13 -11.699 11.923 8.958 111 H ARG 14 H ARG 14 -7.726 12.435 3.600 112 HA ARG 14 HA ARG 14 -7.179 14.653 1.747 113 1HB ARG 14 1HB ARG 14 -5.743 14.104 4.351 114 2HB ARG 14 2HB ARG 14 -5.130 15.182 3.106 115 1HG ARG 14 1HG ARG 14 -6.166 16.743 4.345 116 2HG ARG 14 2HG ARG 14 -7.586 16.221 3.436 117 1HD ARG 14 1HD ARG 14 -7.893 14.502 5.329 118 2HD ARG 14 2HD ARG 14 -6.774 15.517 6.237 119 HE ARG 14 HE ARG 14 -9.513 16.118 5.543 120 1HH1 ARG 14 1HH1 ARG 14 -6.437 17.430 6.592 121 2HH1 ARG 14 2HH1 ARG 14 -7.144 18.850 7.286 122 1HH2 ARG 14 1HH2 ARG 14 -10.433 17.990 6.459 123 2HH2 ARG 14 2HH2 ARG 14 -9.410 19.168 7.212 124 H SER 15 H SER 15 -5.159 14.473 0.598 125 HA SER 15 HA SER 15 -4.646 11.954 -0.459 126 1HB SER 15 1HB SER 15 -2.625 12.989 -1.452 127 2HB SER 15 2HB SER 15 -4.050 14.009 -1.633 128 HG SER 15 HG SER 15 -3.202 15.449 -0.317 129 H ASP 16 H ASP 16 -2.963 13.702 2.126 130 HA ASP 16 HA ASP 16 -0.843 11.884 2.474 131 1HB ASP 16 1HB ASP 16 -0.825 12.877 4.872 132 2HB ASP 16 2HB ASP 16 -0.472 13.931 3.509 133 H HIS 17 H HIS 17 -4.134 11.913 3.746 134 HA HIS 17 HA HIS 17 -3.901 10.014 5.771 135 1HB HIS 17 1HB HIS 17 -6.173 10.685 3.904 136 2HB HIS 17 2HB HIS 17 -6.334 9.447 5.140 137 HD1 HIS 17 HD1 HIS 17 -8.249 11.101 6.052 138 HD2 HIS 17 HD2 HIS 17 -4.336 12.449 6.401 139 HE1 HIS 17 HE1 HIS 17 -8.331 12.977 7.724 140 HE2 HIS 17 HE2 HIS 17 -5.968 13.839 7.846 141 H LEU 18 H LEU 18 -3.933 9.635 2.300 142 HA LEU 18 HA LEU 18 -4.159 6.736 2.435 143 1HB LEU 18 1HB LEU 18 -3.673 8.565 0.097 144 2HB LEU 18 2HB LEU 18 -3.948 6.841 -0.008 145 HG LEU 18 HG LEU 18 -6.204 7.353 1.128 146 1HD1 LEU 18 1HD1 LEU 18 -6.941 9.698 0.252 147 2HD1 LEU 18 2HD1 LEU 18 -5.221 10.066 0.376 148 3HD1 LEU 18 3HD1 LEU 18 -6.117 9.552 1.805 149 1HD2 LEU 18 1HD2 LEU 18 -5.293 7.659 -1.640 150 2HD2 LEU 18 2HD2 LEU 18 -6.895 8.308 -1.293 151 3HD2 LEU 18 3HD2 LEU 18 -6.541 6.613 -0.964 152 H SER 19 H SER 19 -1.847 9.179 1.295 153 HA SER 19 HA SER 19 0.227 7.703 0.432 154 1HB SER 19 1HB SER 19 0.330 10.131 0.473 155 2HB SER 19 2HB SER 19 0.418 10.133 2.235 156 HG SER 19 HG SER 19 2.483 10.373 1.344 157 H LYS 20 H LYS 20 -0.613 8.155 3.834 158 HA LYS 20 HA LYS 20 1.659 6.601 4.745 159 1HB LYS 20 1HB LYS 20 0.685 8.528 6.040 160 2HB LYS 20 2HB LYS 20 -0.739 7.539 6.332 161 1HG LYS 20 1HG LYS 20 1.454 5.971 7.101 162 2HG LYS 20 2HG LYS 20 1.762 7.590 7.731 163 1HD LYS 20 1HD LYS 20 0.527 6.677 9.445 164 2HD LYS 20 2HD LYS 20 -0.741 7.446 8.489 165 1HE LYS 20 1HE LYS 20 -0.118 4.703 7.672 166 2HE LYS 20 2HE LYS 20 -0.741 4.839 9.315 167 1HZ LYS 20 1HZ LYS 20 -2.684 5.935 8.508 168 2HZ LYS 20 2HZ LYS 20 -2.477 4.524 7.599 169 3HZ LYS 20 3HZ LYS 20 -2.064 6.025 6.936 170 H HIS 21 H HIS 21 -1.781 6.157 4.157 171 HA HIS 21 HA HIS 21 -1.922 3.565 5.379 172 1HB HIS 21 1HB HIS 21 -3.996 4.535 5.428 173 2HB HIS 21 2HB HIS 21 -3.774 5.347 3.887 174 HD1 HIS 21 HD1 HIS 21 -5.749 2.761 5.330 175 HD2 HIS 21 HD2 HIS 21 -3.820 3.265 1.694 176 HE1 HIS 21 HE1 HIS 21 -6.899 1.206 3.696 177 H ILE 22 H ILE 22 -1.265 4.746 2.124 178 HA ILE 22 HA ILE 22 -1.724 2.295 0.797 179 HB ILE 22 HB ILE 22 0.018 3.288 -0.897 180 1HG1 ILE 22 1HG1 ILE 22 -0.826 5.956 -0.238 181 2HG1 ILE 22 2HG1 ILE 22 0.056 5.242 1.107 182 1HG2 ILE 22 1HG2 ILE 22 -2.818 4.033 -0.379 183 2HG2 ILE 22 2HG2 ILE 22 -2.119 3.103 -1.705 184 3HG2 ILE 22 3HG2 ILE 22 -1.944 4.857 -1.669 185 1HD1 ILE 22 1HD1 ILE 22 1.409 6.538 -0.587 186 2HD1 ILE 22 2HD1 ILE 22 1.118 5.196 -1.691 187 3HD1 ILE 22 3HD1 ILE 22 1.988 4.923 -0.181 188 H THR 23 H THR 23 1.238 3.677 2.134 189 HA THR 23 HA THR 23 2.978 1.695 1.254 190 HB THR 23 HB THR 23 3.181 3.200 3.872 191 HG1 THR 23 HG1 THR 23 3.947 3.948 1.248 192 1HG2 THR 23 1HG2 THR 23 4.895 1.590 3.859 193 2HG2 THR 23 2HG2 THR 23 5.643 3.100 3.342 194 3HG2 THR 23 3HG2 THR 23 5.243 1.862 2.152 195 H LEU 24 H LEU 24 0.558 1.478 3.699 196 HA LEU 24 HA LEU 24 1.701 -1.052 4.680 197 1HB LEU 24 1HB LEU 24 0.029 -0.859 6.511 198 2HB LEU 24 2HB LEU 24 1.193 0.455 6.478 199 HG LEU 24 HG LEU 24 -0.779 1.489 4.959 200 1HD1 LEU 24 1HD1 LEU 24 -2.497 0.533 7.110 201 2HD1 LEU 24 2HD1 LEU 24 -2.020 -0.720 5.965 202 3HD1 LEU 24 3HD1 LEU 24 -2.831 0.738 5.389 203 1HD2 LEU 24 1HD2 LEU 24 -1.336 2.862 6.871 204 2HD2 LEU 24 2HD2 LEU 24 0.401 2.559 6.837 205 3HD2 LEU 24 3HD2 LEU 24 -0.628 1.672 7.963 206 H HIS 25 H HIS 25 -1.243 0.414 3.359 207 HA HIS 25 HA HIS 25 -2.703 -2.027 3.296 208 1HB HIS 25 1HB HIS 25 -4.410 -0.602 3.047 209 2HB HIS 25 2HB HIS 25 -3.292 0.731 2.878 210 HD1 HIS 25 HD1 HIS 25 -5.182 -1.769 0.747 211 HD2 HIS 25 HD2 HIS 25 -3.228 1.888 0.424 212 HE1 HIS 25 HE1 HIS 25 -5.714 -0.876 -1.556 213 H GLU 26 H GLU 26 -0.567 -0.375 1.056 214 HA GLU 26 HA GLU 26 -1.301 -2.094 -1.158 215 1HB GLU 26 1HB GLU 26 -0.551 0.205 -1.589 216 2HB GLU 26 2HB GLU 26 0.996 -0.147 -0.834 217 1HG GLU 26 1HG GLU 26 1.318 -0.196 -3.177 218 2HG GLU 26 2HG GLU 26 1.388 -1.859 -2.603 219 H LEU 27 H LEU 27 0.753 -2.258 1.586 220 HA LEU 27 HA LEU 27 2.437 -4.313 0.319 221 1HB LEU 27 1HB LEU 27 2.719 -2.752 2.878 222 2HB LEU 27 2HB LEU 27 3.748 -4.116 2.483 223 1HD1 LEU 27 1HD1 LEU 27 5.680 -2.519 -0.145 224 2HD1 LEU 27 2HD1 LEU 27 4.336 -3.622 -0.441 225 3HD1 LEU 27 3HD1 LEU 27 5.480 -3.956 0.857 226 1HD2 LEU 27 1HD2 LEU 27 2.393 -1.097 1.087 227 2HD2 LEU 27 2HD2 LEU 27 3.072 -1.648 -0.445 228 3HD2 LEU 27 3HD2 LEU 27 3.902 -0.404 0.490 229 H LEU 28 H LEU 28 0.888 -3.880 3.519 230 HA LEU 28 HA LEU 28 0.573 -6.787 3.693 231 1HB LEU 28 1HB LEU 28 0.262 -4.621 5.774 232 2HB LEU 28 2HB LEU 28 -0.014 -6.327 6.074 233 HG LEU 28 HG LEU 28 2.496 -6.445 5.091 234 1HD1 LEU 28 1HD1 LEU 28 2.751 -4.070 4.799 235 2HD1 LEU 28 2HD1 LEU 28 3.786 -4.603 6.123 236 3HD1 LEU 28 3HD1 LEU 28 2.269 -3.774 6.469 237 1HD2 LEU 28 1HD2 LEU 28 1.756 -5.838 7.951 238 2HD2 LEU 28 2HD2 LEU 28 3.243 -6.612 7.403 239 3HD2 LEU 28 3HD2 LEU 28 1.693 -7.425 7.184 240 H GLY 29 H GLY 29 -1.410 -3.917 4.508 241 1HA GLY 29 1HA GLY 29 -3.592 -3.877 3.203 242 2HA GLY 29 2HA GLY 29 -3.804 -5.507 3.824 243 H GLU 30 H GLU 30 -5.338 -5.490 5.330 244 HA GLU 30 HA GLU 30 -5.028 -3.898 7.698 245 1HB GLU 30 1HB GLU 30 -6.357 -2.585 5.754 246 2HB GLU 30 2HB GLU 30 -7.696 -3.457 6.486 247 1HG GLU 30 1HG GLU 30 -5.940 -2.148 8.420 248 2HG GLU 30 2HG GLU 30 -6.740 -1.040 7.307 249 H GLU 31 H GLU 31 -6.387 -4.552 9.417 250 HA GLU 31 HA GLU 31 -7.004 -7.287 9.494 251 1HB GLU 31 1HB GLU 31 -6.495 -6.144 11.533 252 2HB GLU 31 2HB GLU 31 -7.803 -4.996 11.291 253 1HG GLU 31 1HG GLU 31 -8.633 -7.810 11.417 254 2HG GLU 31 2HG GLU 31 -7.927 -7.168 12.900 255 H ARG 32 H ARG 32 -9.194 -4.470 9.341 256 HA ARG 32 HA ARG 32 -11.584 -5.952 9.201 257 1HB ARG 32 1HB ARG 32 -10.801 -3.139 8.599 258 2HB ARG 32 2HB ARG 32 -12.347 -3.710 7.992 259 1HG ARG 32 1HG ARG 32 -13.013 -2.880 9.997 260 2HG ARG 32 2HG ARG 32 -12.625 -4.530 10.487 261 1HD ARG 32 1HD ARG 32 -11.627 -3.120 12.097 262 2HD ARG 32 2HD ARG 32 -10.316 -3.682 11.062 263 HE ARG 32 HE ARG 32 -11.316 -1.217 10.107 264 1HH1 ARG 32 1HH1 ARG 32 -9.396 -2.545 12.717 265 2HH1 ARG 32 2HH1 ARG 32 -8.486 -1.091 12.950 266 1HH2 ARG 32 1HH2 ARG 32 -10.113 0.694 10.417 267 2HH2 ARG 32 2HH2 ARG 32 -8.893 0.748 11.645 268 H ARG 33 H ARG 33 -12.390 -7.159 7.640 269 HA ARG 33 HA ARG 33 -12.962 -7.962 5.595 270 1HB ARG 33 1HB ARG 33 -12.352 -5.235 5.031 271 2HB ARG 33 2HB ARG 33 -11.661 -6.220 3.750 272 1HG ARG 33 1HG ARG 33 -14.537 -6.190 4.643 273 2HG ARG 33 2HG ARG 33 -13.886 -5.519 3.147 274 1HD ARG 33 1HD ARG 33 -13.835 -8.434 3.926 275 2HD ARG 33 2HD ARG 33 -14.980 -7.699 2.807 276 HE ARG 33 HE ARG 33 -12.630 -7.057 1.690 277 1HH1 ARG 33 1HH1 ARG 33 -13.855 -10.111 2.893 278 2HH1 ARG 33 2HH1 ARG 33 -12.932 -11.058 1.776 279 1HH2 ARG 33 1HH2 ARG 33 -11.420 -8.313 0.222 280 2HH2 ARG 33 2HH2 ARG 33 -11.550 -10.040 0.261 Start of MODEL 27 1 H TYR 1 H TYR 1 -13.455 15.265 0.135 2 HA TYR 1 HA TYR 1 -12.526 13.150 0.975 3 1HB TYR 1 1HB TYR 1 -15.363 12.161 0.675 4 2HB TYR 1 2HB TYR 1 -13.981 11.307 1.347 5 HD1 TYR 1 HD1 TYR 1 -13.124 11.944 3.603 6 HD2 TYR 1 HD2 TYR 1 -16.727 13.564 2.024 7 HE1 TYR 1 HE1 TYR 1 -13.790 12.649 5.862 8 HE2 TYR 1 HE2 TYR 1 -17.401 14.277 4.278 9 HH TYR 1 HH TYR 1 -15.825 14.839 6.581 10 H LYS 2 H LYS 2 -11.493 13.344 -0.987 11 HA LYS 2 HA LYS 2 -12.751 11.980 -3.218 12 1HB LYS 2 1HB LYS 2 -12.878 14.749 -3.134 13 2HB LYS 2 2HB LYS 2 -11.493 14.435 -4.172 14 1HG LYS 2 1HG LYS 2 -13.313 12.681 -5.169 15 2HG LYS 2 2HG LYS 2 -14.349 14.013 -4.654 16 1HD LYS 2 1HD LYS 2 -13.820 14.638 -6.813 17 2HD LYS 2 2HD LYS 2 -12.589 15.494 -5.882 18 1HE LYS 2 1HE LYS 2 -11.414 14.516 -7.657 19 2HE LYS 2 2HE LYS 2 -11.110 13.453 -6.285 20 1HZ LYS 2 1HZ LYS 2 -12.694 11.898 -7.105 21 2HZ LYS 2 2HZ LYS 2 -11.663 12.286 -8.388 22 3HZ LYS 2 3HZ LYS 2 -13.214 12.956 -8.318 23 H PHE 3 H PHE 3 -10.795 10.874 -1.841 24 HA PHE 3 HA PHE 3 -8.584 10.863 -3.724 25 1HB PHE 3 1HB PHE 3 -8.217 12.484 -1.637 26 2HB PHE 3 2HB PHE 3 -7.772 10.972 -0.856 27 HD1 PHE 3 HD1 PHE 3 -6.854 13.436 -3.389 28 HD2 PHE 3 HD2 PHE 3 -5.796 9.755 -1.549 29 HE1 PHE 3 HE1 PHE 3 -4.598 13.601 -4.358 30 HE2 PHE 3 HE2 PHE 3 -3.539 9.903 -2.509 31 HZ PHE 3 HZ PHE 3 -2.937 11.834 -3.921 32 H ALA 4 H ALA 4 -8.531 8.786 -4.286 33 HA ALA 4 HA ALA 4 -8.827 6.756 -2.202 34 1HB ALA 4 1HB ALA 4 -9.664 5.241 -3.930 35 2HB ALA 4 2HB ALA 4 -9.501 6.525 -5.127 36 3HB ALA 4 3HB ALA 4 -10.655 6.695 -3.805 37 H CYS 5 H CYS 5 -7.434 4.998 -2.162 38 HA CYS 5 HA CYS 5 -4.782 5.466 -2.994 39 1HB CYS 5 1HB CYS 5 -5.997 2.826 -2.158 40 2HB CYS 5 2HB CYS 5 -4.293 3.262 -2.114 41 HG CYS 5 HG CYS 5 -6.040 3.578 0.161 42 HA PRO 6 HA PRO 6 -4.650 3.796 -7.084 43 1HB PRO 6 1HB PRO 6 -2.145 2.728 -7.137 44 2HB PRO 6 2HB PRO 6 -2.458 4.465 -7.217 45 1HG PRO 6 1HG PRO 6 -1.640 2.792 -4.877 46 2HG PRO 6 2HG PRO 6 -1.076 4.403 -5.355 47 1HD PRO 6 1HD PRO 6 -2.898 4.012 -3.389 48 2HD PRO 6 2HD PRO 6 -2.895 5.457 -4.420 49 H GLU 7 H GLU 7 -4.329 1.793 -4.295 50 HA GLU 7 HA GLU 7 -4.532 -0.660 -5.884 51 1HB GLU 7 1HB GLU 7 -3.716 -0.082 -3.058 52 2HB GLU 7 2HB GLU 7 -4.254 -1.692 -3.507 53 1HG GLU 7 1HG GLU 7 -1.955 -1.817 -3.713 54 2HG GLU 7 2HG GLU 7 -2.495 -1.541 -5.369 55 H CYS 8 H CYS 8 -6.081 0.887 -3.032 56 HA CYS 8 HA CYS 8 -8.451 -0.776 -3.547 57 1HB CYS 8 1HB CYS 8 -9.147 -0.371 -1.290 58 2HB CYS 8 2HB CYS 8 -7.503 -0.937 -1.284 59 HG CYS 8 HG CYS 8 -7.283 0.990 0.275 60 HA PRO 9 HA PRO 9 -10.992 2.623 -4.558 61 1HB PRO 9 1HB PRO 9 -13.391 1.665 -3.867 62 2HB PRO 9 2HB PRO 9 -12.427 0.900 -5.136 63 1HG PRO 9 1HG PRO 9 -12.838 0.059 -2.300 64 2HG PRO 9 2HG PRO 9 -12.717 -0.938 -3.760 65 1HD PRO 9 1HD PRO 9 -10.642 -0.458 -1.950 66 2HD PRO 9 2HD PRO 9 -10.442 -1.057 -3.599 67 H LYS 10 H LYS 10 -10.420 1.908 -1.301 68 HA LYS 10 HA LYS 10 -12.326 3.277 0.136 69 1HB LYS 10 1HB LYS 10 -9.802 2.140 0.653 70 2HB LYS 10 2HB LYS 10 -9.723 3.788 1.258 71 1HG LYS 10 1HG LYS 10 -10.494 2.658 3.097 72 2HG LYS 10 2HG LYS 10 -12.005 3.201 2.365 73 1HD LYS 10 1HD LYS 10 -11.895 0.901 1.129 74 2HD LYS 10 2HD LYS 10 -10.807 0.463 2.446 75 1HE LYS 10 1HE LYS 10 -12.697 1.437 3.957 76 2HE LYS 10 2HE LYS 10 -13.708 1.175 2.537 77 1HZ LYS 10 1HZ LYS 10 -12.155 -0.867 4.027 78 2HZ LYS 10 2HZ LYS 10 -12.930 -1.168 2.554 79 3HZ LYS 10 3HZ LYS 10 -13.838 -0.744 3.916 80 H ARG 11 H ARG 11 -12.888 5.315 0.398 81 HA ARG 11 HA ARG 11 -11.257 7.399 -0.868 82 1HB ARG 11 1HB ARG 11 -13.340 8.786 -0.717 83 2HB ARG 11 2HB ARG 11 -13.485 7.365 -1.738 84 1HG ARG 11 1HG ARG 11 -14.278 6.722 0.943 85 2HG ARG 11 2HG ARG 11 -15.151 8.145 0.375 86 1HD ARG 11 1HD ARG 11 -16.285 6.987 -1.201 87 2HD ARG 11 2HD ARG 11 -14.929 5.914 -1.544 88 HE ARG 11 HE ARG 11 -16.920 5.585 0.584 89 1HH1 ARG 11 1HH1 ARG 11 -14.173 4.304 -1.187 90 2HH1 ARG 11 2HH1 ARG 11 -14.360 2.707 -0.550 91 1HH2 ARG 11 1HH2 ARG 11 -17.150 3.478 1.411 92 2HH2 ARG 11 2HH2 ARG 11 -16.046 2.236 0.921 93 H PHE 12 H PHE 12 -10.048 8.622 0.396 94 HA PHE 12 HA PHE 12 -10.669 8.799 3.258 95 1HB PHE 12 1HB PHE 12 -8.144 9.631 1.815 96 2HB PHE 12 2HB PHE 12 -8.372 9.563 3.552 97 HD1 PHE 12 HD1 PHE 12 -7.214 7.873 4.544 98 HD2 PHE 12 HD2 PHE 12 -8.911 7.170 0.704 99 HE1 PHE 12 HE1 PHE 12 -6.322 5.582 4.572 100 HE2 PHE 12 HE2 PHE 12 -8.028 4.877 0.731 101 HZ PHE 12 HZ PHE 12 -6.722 4.075 2.662 102 H MET 13 H MET 13 -9.486 11.112 4.017 103 HA MET 13 HA MET 13 -11.227 13.126 2.805 104 1HB MET 13 1HB MET 13 -10.905 12.550 5.389 105 2HB MET 13 2HB MET 13 -9.605 13.720 5.228 106 1HG MET 13 1HG MET 13 -12.368 14.353 4.275 107 2HG MET 13 2HG MET 13 -11.927 14.528 5.972 108 1HE MET 13 1HE MET 13 -12.795 16.865 3.466 109 2HE MET 13 2HE MET 13 -11.801 15.815 2.456 110 3HE MET 13 3HE MET 13 -11.330 17.495 2.711 111 H ARG 14 H ARG 14 -7.810 12.535 3.547 112 HA ARG 14 HA ARG 14 -7.111 14.753 1.733 113 1HB ARG 14 1HB ARG 14 -5.689 14.009 4.298 114 2HB ARG 14 2HB ARG 14 -5.144 15.225 3.152 115 1HG ARG 14 1HG ARG 14 -6.242 16.684 4.421 116 2HG ARG 14 2HG ARG 14 -7.713 16.024 3.702 117 1HD ARG 14 1HD ARG 14 -8.015 14.521 5.531 118 2HD ARG 14 2HD ARG 14 -6.431 14.915 6.193 119 HE ARG 14 HE ARG 14 -7.578 17.294 6.289 120 1HH1 ARG 14 1HH1 ARG 14 -8.913 14.177 7.172 121 2HH1 ARG 14 2HH1 ARG 14 -9.964 14.834 8.380 122 1HH2 ARG 14 1HH2 ARG 14 -8.965 18.150 7.881 123 2HH2 ARG 14 2HH2 ARG 14 -9.994 17.088 8.782 124 H SER 15 H SER 15 -4.987 14.546 0.716 125 HA SER 15 HA SER 15 -4.573 12.010 -0.417 126 1HB SER 15 1HB SER 15 -2.501 13.022 -1.363 127 2HB SER 15 2HB SER 15 -3.926 14.028 -1.600 128 HG SER 15 HG SER 15 -3.109 15.503 -0.316 129 H ASP 16 H ASP 16 -2.857 13.718 2.183 130 HA ASP 16 HA ASP 16 -0.787 11.845 2.533 131 1HB ASP 16 1HB ASP 16 -0.702 12.824 4.908 132 2HB ASP 16 2HB ASP 16 -0.423 13.920 3.560 133 H HIS 17 H HIS 17 -4.087 11.941 3.755 134 HA HIS 17 HA HIS 17 -3.942 10.044 5.787 135 1HB HIS 17 1HB HIS 17 -6.100 10.955 3.935 136 2HB HIS 17 2HB HIS 17 -6.380 9.492 4.866 137 HD1 HIS 17 HD1 HIS 17 -8.193 10.543 6.326 138 HD2 HIS 17 HD2 HIS 17 -4.554 12.538 6.510 139 HE1 HIS 17 HE1 HIS 17 -8.397 12.137 8.260 140 HE2 HIS 17 HE2 HIS 17 -6.222 13.408 8.283 141 H LEU 18 H LEU 18 -3.858 9.659 2.320 142 HA LEU 18 HA LEU 18 -4.146 6.764 2.455 143 1HB LEU 18 1HB LEU 18 -3.618 8.604 0.134 144 2HB LEU 18 2HB LEU 18 -3.859 6.875 0.005 145 HG LEU 18 HG LEU 18 -6.149 7.309 1.078 146 1HD1 LEU 18 1HD1 LEU 18 -6.921 9.668 0.277 147 2HD1 LEU 18 2HD1 LEU 18 -5.213 10.071 0.454 148 3HD1 LEU 18 3HD1 LEU 18 -6.129 9.481 1.841 149 1HD2 LEU 18 1HD2 LEU 18 -6.823 8.327 -1.313 150 2HD2 LEU 18 2HD2 LEU 18 -6.396 6.636 -1.053 151 3HD2 LEU 18 3HD2 LEU 18 -5.186 7.770 -1.658 152 H SER 19 H SER 19 -1.778 9.160 1.322 153 HA SER 19 HA SER 19 0.280 7.655 0.496 154 1HB SER 19 1HB SER 19 0.481 10.050 0.506 155 2HB SER 19 2HB SER 19 0.429 10.107 2.268 156 HG SER 19 HG SER 19 2.484 9.627 2.339 157 H LYS 20 H LYS 20 -0.540 8.146 3.910 158 HA LYS 20 HA LYS 20 1.691 6.540 4.816 159 1HB LYS 20 1HB LYS 20 0.535 8.524 6.048 160 2HB LYS 20 2HB LYS 20 -0.651 7.318 6.530 161 1HG LYS 20 1HG LYS 20 0.937 6.091 7.753 162 2HG LYS 20 2HG LYS 20 2.289 6.945 7.009 163 1HD LYS 20 1HD LYS 20 2.210 8.566 8.540 164 2HD LYS 20 2HD LYS 20 0.471 8.773 8.328 165 1HE LYS 20 1HE LYS 20 0.570 8.108 10.526 166 2HE LYS 20 2HE LYS 20 0.340 6.559 9.715 167 1HZ LYS 20 1HZ LYS 20 2.946 7.673 10.611 168 2HZ LYS 20 2HZ LYS 20 2.725 6.183 9.840 169 3HZ LYS 20 3HZ LYS 20 2.081 6.439 11.382 170 H HIS 21 H HIS 21 -1.730 6.120 4.161 171 HA HIS 21 HA HIS 21 -1.886 3.527 5.410 172 1HB HIS 21 1HB HIS 21 -3.960 4.484 5.508 173 2HB HIS 21 2HB HIS 21 -3.753 5.354 3.997 174 HD1 HIS 21 HD1 HIS 21 -5.831 2.845 5.329 175 HD2 HIS 21 HD2 HIS 21 -3.747 3.236 1.766 176 HE1 HIS 21 HE1 HIS 21 -6.986 1.329 3.663 177 H ILE 22 H ILE 22 -1.375 4.739 2.123 178 HA ILE 22 HA ILE 22 -1.853 2.312 0.788 179 HB ILE 22 HB ILE 22 -0.178 3.298 -0.953 180 1HG1 ILE 22 1HG1 ILE 22 -0.819 5.988 -0.265 181 2HG1 ILE 22 2HG1 ILE 22 -0.025 5.231 1.111 182 1HG2 ILE 22 1HG2 ILE 22 -2.078 4.948 -1.630 183 2HG2 ILE 22 2HG2 ILE 22 -2.936 4.220 -0.271 184 3HG2 ILE 22 3HG2 ILE 22 -2.388 3.211 -1.610 185 1HD1 ILE 22 1HD1 ILE 22 1.584 6.333 -0.326 186 2HD1 ILE 22 2HD1 ILE 22 1.053 5.351 -1.690 187 3HD1 ILE 22 3HD1 ILE 22 1.847 4.589 -0.313 188 H THR 23 H THR 23 1.181 3.651 2.007 189 HA THR 23 HA THR 23 2.879 1.685 1.059 190 HB THR 23 HB THR 23 3.099 3.166 3.690 191 HG1 THR 23 HG1 THR 23 3.213 4.776 2.334 192 1HG2 THR 23 1HG2 THR 23 5.159 1.715 2.059 193 2HG2 THR 23 2HG2 THR 23 4.743 1.484 3.757 194 3HG2 THR 23 3HG2 THR 23 5.567 2.955 3.244 195 H LEU 24 H LEU 24 0.601 1.455 3.678 196 HA LEU 24 HA LEU 24 1.722 -1.144 4.485 197 1HB LEU 24 1HB LEU 24 0.168 -0.985 6.407 198 2HB LEU 24 2HB LEU 24 1.316 0.343 6.341 199 HG LEU 24 HG LEU 24 -0.741 1.374 4.941 200 1HD1 LEU 24 1HD1 LEU 24 -2.363 0.413 7.148 201 2HD1 LEU 24 2HD1 LEU 24 -1.909 -0.857 6.011 202 3HD1 LEU 24 3HD1 LEU 24 -2.752 0.584 5.434 203 1HD2 LEU 24 1HD2 LEU 24 -0.488 1.534 7.938 204 2HD2 LEU 24 2HD2 LEU 24 -1.186 2.746 6.864 205 3HD2 LEU 24 3HD2 LEU 24 0.543 2.402 6.800 206 H HIS 25 H HIS 25 -1.258 0.414 3.349 207 HA HIS 25 HA HIS 25 -2.804 -1.947 3.355 208 1HB HIS 25 1HB HIS 25 -4.455 -0.491 3.011 209 2HB HIS 25 2HB HIS 25 -3.290 0.799 2.830 210 HD1 HIS 25 HD1 HIS 25 -4.995 -1.815 0.639 211 HD2 HIS 25 HD2 HIS 25 -3.399 2.020 0.445 212 HE1 HIS 25 HE1 HIS 25 -5.555 -0.921 -1.658 213 H GLU 26 H GLU 26 -0.555 -0.553 1.062 214 HA GLU 26 HA GLU 26 -1.382 -2.139 -1.157 215 1HB GLU 26 1HB GLU 26 0.622 -1.448 -2.235 216 2HB GLU 26 2HB GLU 26 0.076 -0.075 -1.287 217 1HG GLU 26 1HG GLU 26 2.056 0.032 -0.322 218 2HG GLU 26 2HG GLU 26 1.811 -1.576 0.354 219 H LEU 27 H LEU 27 0.281 -2.808 1.783 220 HA LEU 27 HA LEU 27 1.404 -5.306 0.695 221 1HB LEU 27 1HB LEU 27 1.878 -3.746 3.210 222 2HB LEU 27 2HB LEU 27 2.292 -5.448 3.147 223 1HD1 LEU 27 1HD1 LEU 27 4.769 -4.842 0.309 224 2HD1 LEU 27 2HD1 LEU 27 3.060 -4.716 -0.105 225 3HD1 LEU 27 3HD1 LEU 27 3.633 -6.068 0.873 226 1HD2 LEU 27 1HD2 LEU 27 2.620 -2.273 1.750 227 2HD2 LEU 27 2HD2 LEU 27 3.961 -2.557 0.637 228 3HD2 LEU 27 3HD2 LEU 27 4.281 -2.257 2.345 229 H LEU 28 H LEU 28 -0.204 -4.424 3.765 230 HA LEU 28 HA LEU 28 -1.436 -7.058 3.871 231 1HB LEU 28 1HB LEU 28 -0.445 -6.229 5.908 232 2HB LEU 28 2HB LEU 28 -1.388 -4.754 5.819 233 HG LEU 28 HG LEU 28 -3.121 -7.070 5.858 234 1HD1 LEU 28 1HD1 LEU 28 -1.162 -6.781 8.130 235 2HD1 LEU 28 2HD1 LEU 28 -1.364 -8.177 7.070 236 3HD1 LEU 28 3HD1 LEU 28 -2.648 -7.730 8.194 237 1HD2 LEU 28 1HD2 LEU 28 -3.583 -4.618 6.397 238 2HD2 LEU 28 2HD2 LEU 28 -2.837 -4.947 7.961 239 3HD2 LEU 28 3HD2 LEU 28 -4.282 -5.830 7.471 240 H GLY 29 H GLY 29 -2.613 -3.698 4.263 241 1HA GLY 29 1HA GLY 29 -4.475 -2.739 3.206 242 2HA GLY 29 2HA GLY 29 -4.944 -4.331 2.630 243 H GLU 30 H GLU 30 -6.590 -5.312 3.621 244 HA GLU 30 HA GLU 30 -7.199 -4.685 6.407 245 1HB GLU 30 1HB GLU 30 -9.018 -4.147 4.075 246 2HB GLU 30 2HB GLU 30 -9.684 -4.514 5.660 247 1HG GLU 30 1HG GLU 30 -8.772 -2.578 6.615 248 2HG GLU 30 2HG GLU 30 -7.675 -2.324 5.259 249 H GLU 31 H GLU 31 -6.319 -6.892 6.511 250 HA GLU 31 HA GLU 31 -8.107 -8.982 5.511 251 1HB GLU 31 1HB GLU 31 -5.318 -9.026 6.652 252 2HB GLU 31 2HB GLU 31 -6.253 -10.499 6.438 253 1HG GLU 31 1HG GLU 31 -6.226 -10.334 4.125 254 2HG GLU 31 2HG GLU 31 -5.843 -8.613 4.154 255 H ARG 32 H ARG 32 -9.796 -8.333 7.035 256 HA ARG 32 HA ARG 32 -9.279 -9.169 9.806 257 1HB ARG 32 1HB ARG 32 -11.288 -7.930 10.413 258 2HB ARG 32 2HB ARG 32 -10.170 -6.897 9.535 259 1HG ARG 32 1HG ARG 32 -11.496 -6.965 7.577 260 2HG ARG 32 2HG ARG 32 -12.490 -8.277 8.214 261 1HD ARG 32 1HD ARG 32 -12.871 -6.439 10.137 262 2HD ARG 32 2HD ARG 32 -12.591 -5.375 8.760 263 HE ARG 32 HE ARG 32 -14.888 -7.032 9.238 264 1HH1 ARG 32 1HH1 ARG 32 -13.008 -5.407 6.769 265 2HH1 ARG 32 2HH1 ARG 32 -14.328 -5.316 5.652 266 1HH2 ARG 32 1HH2 ARG 32 -16.622 -6.906 7.762 267 2HH2 ARG 32 2HH2 ARG 32 -16.378 -6.166 6.216 268 H ARG 33 H ARG 33 -10.707 -10.580 10.876 269 HA ARG 33 HA ARG 33 -12.090 -12.357 11.138 270 1HB ARG 33 1HB ARG 33 -13.302 -11.615 8.469 271 2HB ARG 33 2HB ARG 33 -14.018 -12.637 9.705 272 1HG ARG 33 1HG ARG 33 -13.897 -10.583 11.221 273 2HG ARG 33 2HG ARG 33 -13.605 -9.669 9.740 274 1HD ARG 33 1HD ARG 33 -15.913 -11.556 9.853 275 2HD ARG 33 2HD ARG 33 -16.040 -9.998 10.666 276 HE ARG 33 HE ARG 33 -15.949 -8.921 8.595 277 1HH1 ARG 33 1HH1 ARG 33 -15.697 -12.398 8.214 278 2HH1 ARG 33 2HH1 ARG 33 -16.043 -12.356 6.520 279 1HH2 ARG 33 1HH2 ARG 33 -16.400 -8.882 6.361 280 2HH2 ARG 33 2HH2 ARG 33 -16.441 -10.365 5.468 Start of MODEL 28 1 H TYR 1 H TYR 1 -14.301 14.770 -0.081 2 HA TYR 1 HA TYR 1 -12.175 13.038 0.973 3 1HB TYR 1 1HB TYR 1 -14.135 11.405 1.281 4 2HB TYR 1 2HB TYR 1 -13.958 12.683 2.475 5 HD1 TYR 1 HD1 TYR 1 -15.561 14.532 2.565 6 HD2 TYR 1 HD2 TYR 1 -16.025 11.361 -0.235 7 HE1 TYR 1 HE1 TYR 1 -17.883 15.230 2.165 8 HE2 TYR 1 HE2 TYR 1 -18.347 12.052 -0.643 9 HH TYR 1 HH TYR 1 -20.132 13.665 1.164 10 H LYS 2 H LYS 2 -11.702 13.803 -1.438 11 HA LYS 2 HA LYS 2 -12.843 11.732 -3.196 12 1HB LYS 2 1HB LYS 2 -12.128 14.591 -3.854 13 2HB LYS 2 2HB LYS 2 -12.383 13.364 -5.087 14 1HG LYS 2 1HG LYS 2 -14.480 13.893 -3.022 15 2HG LYS 2 2HG LYS 2 -14.330 14.929 -4.442 16 1HD LYS 2 1HD LYS 2 -14.391 11.978 -4.841 17 2HD LYS 2 2HD LYS 2 -15.899 12.801 -4.439 18 1HE LYS 2 1HE LYS 2 -16.082 13.663 -6.489 19 2HE LYS 2 2HE LYS 2 -14.406 14.208 -6.490 20 1HZ LYS 2 1HZ LYS 2 -15.322 11.450 -7.116 21 2HZ LYS 2 2HZ LYS 2 -13.717 11.987 -7.136 22 3HZ LYS 2 3HZ LYS 2 -14.829 12.606 -8.251 23 H PHE 3 H PHE 3 -10.786 10.892 -1.849 24 HA PHE 3 HA PHE 3 -8.619 10.829 -3.805 25 1HB PHE 3 1HB PHE 3 -8.272 12.535 -1.813 26 2HB PHE 3 2HB PHE 3 -7.854 11.077 -0.922 27 HD1 PHE 3 HD1 PHE 3 -6.804 13.456 -3.450 28 HD2 PHE 3 HD2 PHE 3 -5.911 9.741 -1.596 29 HE1 PHE 3 HE1 PHE 3 -4.514 13.564 -4.340 30 HE2 PHE 3 HE2 PHE 3 -3.617 9.831 -2.477 31 HZ PHE 3 HZ PHE 3 -2.916 11.751 -3.859 32 H ALA 4 H ALA 4 -8.615 8.728 -4.318 33 HA ALA 4 HA ALA 4 -8.789 6.760 -2.163 34 1HB ALA 4 1HB ALA 4 -9.565 6.440 -5.053 35 2HB ALA 4 2HB ALA 4 -10.670 6.610 -3.688 36 3HB ALA 4 3HB ALA 4 -9.650 5.177 -3.825 37 H CYS 5 H CYS 5 -7.392 4.988 -2.151 38 HA CYS 5 HA CYS 5 -4.765 5.470 -3.041 39 1HB CYS 5 1HB CYS 5 -5.871 2.779 -2.240 40 2HB CYS 5 2HB CYS 5 -4.212 3.345 -2.100 41 HG CYS 5 HG CYS 5 -4.938 4.848 -0.118 42 HA PRO 6 HA PRO 6 -4.689 3.806 -7.132 43 1HB PRO 6 1HB PRO 6 -2.197 2.713 -7.226 44 2HB PRO 6 2HB PRO 6 -2.494 4.454 -7.292 45 1HG PRO 6 1HG PRO 6 -1.667 2.758 -4.970 46 2HG PRO 6 2HG PRO 6 -1.083 4.362 -5.450 47 1HD PRO 6 1HD PRO 6 -2.881 3.998 -3.459 48 2HD PRO 6 2HD PRO 6 -2.882 5.439 -4.495 49 H GLU 7 H GLU 7 -4.338 1.776 -4.361 50 HA GLU 7 HA GLU 7 -4.582 -0.661 -5.969 51 1HB GLU 7 1HB GLU 7 -3.221 -0.031 -3.544 52 2HB GLU 7 2HB GLU 7 -4.445 -1.240 -3.182 53 1HG GLU 7 1HG GLU 7 -2.781 -1.716 -5.574 54 2HG GLU 7 2HG GLU 7 -1.984 -1.845 -4.008 55 H CYS 8 H CYS 8 -6.091 0.841 -3.071 56 HA CYS 8 HA CYS 8 -8.491 -0.766 -3.624 57 1HB CYS 8 1HB CYS 8 -9.171 -0.425 -1.350 58 2HB CYS 8 2HB CYS 8 -7.537 -1.020 -1.372 59 HG CYS 8 HG CYS 8 -7.474 0.863 0.323 60 HA PRO 9 HA PRO 9 -10.967 2.716 -4.509 61 1HB PRO 9 1HB PRO 9 -13.382 1.775 -3.860 62 2HB PRO 9 2HB PRO 9 -12.426 1.036 -5.149 63 1HG PRO 9 1HG PRO 9 -12.861 0.110 -2.342 64 2HG PRO 9 2HG PRO 9 -12.754 -0.841 -3.833 65 1HD PRO 9 1HD PRO 9 -10.674 -0.456 -2.005 66 2HD PRO 9 2HD PRO 9 -10.483 -1.007 -3.672 67 H LYS 10 H LYS 10 -10.268 2.019 -1.322 68 HA LYS 10 HA LYS 10 -12.192 3.275 0.212 69 1HB LYS 10 1HB LYS 10 -9.249 2.853 0.543 70 2HB LYS 10 2HB LYS 10 -10.108 3.863 1.697 71 1HG LYS 10 1HG LYS 10 -11.713 1.885 1.947 72 2HG LYS 10 2HG LYS 10 -10.463 0.942 1.132 73 1HD LYS 10 1HD LYS 10 -8.875 1.936 2.907 74 2HD LYS 10 2HD LYS 10 -10.352 2.330 3.788 75 1HE LYS 10 1HE LYS 10 -11.007 -0.069 3.619 76 2HE LYS 10 2HE LYS 10 -9.429 -0.402 2.908 77 1HZ LYS 10 1HZ LYS 10 -9.458 -0.861 5.282 78 2HZ LYS 10 2HZ LYS 10 -9.893 0.740 5.611 79 3HZ LYS 10 3HZ LYS 10 -8.384 0.397 4.930 80 H ARG 11 H ARG 11 -12.854 5.287 0.460 81 HA ARG 11 HA ARG 11 -11.347 7.443 -0.836 82 1HB ARG 11 1HB ARG 11 -13.493 8.759 -0.451 83 2HB ARG 11 2HB ARG 11 -13.584 7.434 -1.601 84 1HG ARG 11 1HG ARG 11 -14.950 6.185 -0.273 85 2HG ARG 11 2HG ARG 11 -14.313 6.871 1.222 86 1HD ARG 11 1HD ARG 11 -16.534 7.680 0.975 87 2HD ARG 11 2HD ARG 11 -15.450 9.021 0.608 88 HE ARG 11 HE ARG 11 -16.244 9.036 -1.538 89 1HH1 ARG 11 1HH1 ARG 11 -17.205 6.028 -0.023 90 2HH1 ARG 11 2HH1 ARG 11 -18.236 5.557 -1.330 91 1HH2 ARG 11 1HH2 ARG 11 -17.607 8.414 -3.253 92 2HH2 ARG 11 2HH2 ARG 11 -18.466 6.912 -3.165 93 H PHE 12 H PHE 12 -10.046 8.612 0.395 94 HA PHE 12 HA PHE 12 -10.568 8.793 3.278 95 1HB PHE 12 1HB PHE 12 -8.084 9.595 1.752 96 2HB PHE 12 2HB PHE 12 -8.259 9.551 3.495 97 HD1 PHE 12 HD1 PHE 12 -7.081 7.865 4.472 98 HD2 PHE 12 HD2 PHE 12 -8.909 7.127 0.698 99 HE1 PHE 12 HE1 PHE 12 -6.209 5.566 4.501 100 HE2 PHE 12 HE2 PHE 12 -8.046 4.826 0.727 101 HZ PHE 12 HZ PHE 12 -6.686 4.034 2.629 102 H MET 13 H MET 13 -9.563 11.043 4.137 103 HA MET 13 HA MET 13 -11.260 13.080 2.941 104 1HB MET 13 1HB MET 13 -10.957 12.514 5.487 105 2HB MET 13 2HB MET 13 -9.553 13.563 5.351 106 1HG MET 13 1HG MET 13 -11.289 14.938 6.101 107 2HG MET 13 2HG MET 13 -11.117 15.302 4.385 108 1HE MET 13 1HE MET 13 -13.551 16.511 5.064 109 2HE MET 13 2HE MET 13 -14.848 15.711 4.176 110 3HE MET 13 3HE MET 13 -13.310 16.041 3.381 111 H ARG 14 H ARG 14 -7.820 12.475 3.507 112 HA ARG 14 HA ARG 14 -7.201 14.733 1.717 113 1HB ARG 14 1HB ARG 14 -5.672 13.979 4.216 114 2HB ARG 14 2HB ARG 14 -5.209 15.234 3.077 115 1HG ARG 14 1HG ARG 14 -7.081 16.576 3.671 116 2HG ARG 14 2HG ARG 14 -7.795 15.266 4.614 117 1HD ARG 14 1HD ARG 14 -6.831 16.653 6.223 118 2HD ARG 14 2HD ARG 14 -5.652 15.360 6.011 119 HE ARG 14 HE ARG 14 -5.256 17.772 4.431 120 1HH1 ARG 14 1HH1 ARG 14 -4.352 15.920 7.266 121 2HH1 ARG 14 2HH1 ARG 14 -2.847 16.747 7.472 122 1HH2 ARG 14 1HH2 ARG 14 -3.274 18.854 4.714 123 2HH2 ARG 14 2HH2 ARG 14 -2.235 18.412 6.027 124 H SER 15 H SER 15 -5.019 14.580 0.737 125 HA SER 15 HA SER 15 -4.620 12.063 -0.477 126 1HB SER 15 1HB SER 15 -2.538 13.129 -1.393 127 2HB SER 15 2HB SER 15 -4.001 14.073 -1.659 128 HG SER 15 HG SER 15 -1.791 14.618 -0.078 129 H ASP 16 H ASP 16 -2.868 13.768 2.102 130 HA ASP 16 HA ASP 16 -0.804 11.876 2.419 131 1HB ASP 16 1HB ASP 16 -0.631 12.889 4.768 132 2HB ASP 16 2HB ASP 16 -0.399 13.970 3.400 133 H HIS 17 H HIS 17 -4.091 11.987 3.632 134 HA HIS 17 HA HIS 17 -3.940 10.150 5.725 135 1HB HIS 17 1HB HIS 17 -6.150 10.798 3.777 136 2HB HIS 17 2HB HIS 17 -6.367 9.623 5.066 137 HD1 HIS 17 HD1 HIS 17 -8.278 11.483 5.717 138 HD2 HIS 17 HD2 HIS 17 -4.309 12.520 6.370 139 HE1 HIS 17 HE1 HIS 17 -8.343 13.414 7.327 140 HE2 HIS 17 HE2 HIS 17 -5.931 14.043 7.687 141 H LEU 18 H LEU 18 -3.817 9.679 2.276 142 HA LEU 18 HA LEU 18 -4.131 6.786 2.473 143 1HB LEU 18 1HB LEU 18 -3.545 8.570 0.124 144 2HB LEU 18 2HB LEU 18 -3.776 6.840 0.027 145 HG LEU 18 HG LEU 18 -6.099 7.271 1.002 146 1HD1 LEU 18 1HD1 LEU 18 -6.871 9.618 0.211 147 2HD1 LEU 18 2HD1 LEU 18 -5.170 10.044 0.387 148 3HD1 LEU 18 3HD1 LEU 18 -6.078 9.451 1.777 149 1HD2 LEU 18 1HD2 LEU 18 -5.981 6.557 -1.198 150 2HD2 LEU 18 2HD2 LEU 18 -5.145 8.017 -1.726 151 3HD2 LEU 18 3HD2 LEU 18 -6.860 8.080 -1.319 152 H SER 19 H SER 19 -1.725 9.148 1.354 153 HA SER 19 HA SER 19 0.340 7.637 0.574 154 1HB SER 19 1HB SER 19 0.562 10.027 0.597 155 2HB SER 19 2HB SER 19 0.468 10.082 2.357 156 HG SER 19 HG SER 19 2.597 9.411 0.699 157 H LYS 20 H LYS 20 -0.541 8.115 3.974 158 HA LYS 20 HA LYS 20 1.665 6.494 4.914 159 1HB LYS 20 1HB LYS 20 0.438 8.479 6.120 160 2HB LYS 20 2HB LYS 20 -0.690 7.226 6.618 161 1HG LYS 20 1HG LYS 20 0.943 6.082 7.846 162 2HG LYS 20 2HG LYS 20 2.262 6.955 7.066 163 1HD LYS 20 1HD LYS 20 1.193 9.055 8.124 164 2HD LYS 20 2HD LYS 20 0.348 7.910 9.167 165 1HE LYS 20 1HE LYS 20 3.320 7.762 8.824 166 2HE LYS 20 2HE LYS 20 2.604 8.911 9.953 167 1HZ LYS 20 1HZ LYS 20 2.215 5.965 9.993 168 2HZ LYS 20 2HZ LYS 20 1.506 7.061 11.069 169 3HZ LYS 20 3HZ LYS 20 3.184 6.853 11.060 170 H HIS 21 H HIS 21 -1.752 6.085 4.204 171 HA HIS 21 HA HIS 21 -1.918 3.480 5.428 172 1HB HIS 21 1HB HIS 21 -3.994 4.431 5.518 173 2HB HIS 21 2HB HIS 21 -3.776 5.314 4.015 174 HD1 HIS 21 HD1 HIS 21 -5.787 2.704 5.331 175 HD2 HIS 21 HD2 HIS 21 -3.797 3.296 1.740 176 HE1 HIS 21 HE1 HIS 21 -6.925 1.207 3.635 177 H ILE 22 H ILE 22 -1.327 4.722 2.173 178 HA ILE 22 HA ILE 22 -1.814 2.300 0.815 179 HB ILE 22 HB ILE 22 -0.124 3.297 -0.905 180 1HG1 ILE 22 1HG1 ILE 22 -0.820 5.979 -0.202 181 2HG1 ILE 22 2HG1 ILE 22 0.011 5.221 1.152 182 1HG2 ILE 22 1HG2 ILE 22 -2.925 3.985 -0.277 183 2HG2 ILE 22 2HG2 ILE 22 -2.226 3.285 -1.737 184 3HG2 ILE 22 3HG2 ILE 22 -2.109 5.020 -1.448 185 1HD1 ILE 22 1HD1 ILE 22 1.055 5.296 -1.662 186 2HD1 ILE 22 2HD1 ILE 22 1.897 4.686 -0.238 187 3HD1 ILE 22 3HD1 ILE 22 1.529 6.405 -0.377 188 H THR 23 H THR 23 1.194 3.641 2.089 189 HA THR 23 HA THR 23 2.899 1.666 1.149 190 HB THR 23 HB THR 23 3.143 3.146 3.777 191 HG1 THR 23 HG1 THR 23 3.192 4.781 2.450 192 1HG2 THR 23 1HG2 THR 23 5.176 1.754 2.066 193 2HG2 THR 23 2HG2 THR 23 4.824 1.503 3.776 194 3HG2 THR 23 3HG2 THR 23 5.605 2.992 3.245 195 H LEU 24 H LEU 24 0.532 1.408 3.649 196 HA LEU 24 HA LEU 24 1.687 -1.149 4.545 197 1HB LEU 24 1HB LEU 24 0.055 -0.994 6.416 198 2HB LEU 24 2HB LEU 24 1.224 0.316 6.390 199 HG LEU 24 HG LEU 24 -0.767 1.403 4.945 200 1HD1 LEU 24 1HD1 LEU 24 -2.807 0.622 5.347 201 2HD1 LEU 24 2HD1 LEU 24 -2.482 0.414 7.070 202 3HD1 LEU 24 3HD1 LEU 24 -2.000 -0.838 5.924 203 1HD2 LEU 24 1HD2 LEU 24 0.454 2.371 6.876 204 2HD2 LEU 24 2HD2 LEU 24 -0.633 1.492 7.951 205 3HD2 LEU 24 3HD2 LEU 24 -1.271 2.736 6.877 206 H HIS 25 H HIS 25 -1.264 0.366 3.309 207 HA HIS 25 HA HIS 25 -2.764 -2.038 3.240 208 1HB HIS 25 1HB HIS 25 -4.450 -0.589 2.968 209 2HB HIS 25 2HB HIS 25 -3.305 0.725 2.826 210 HD1 HIS 25 HD1 HIS 25 -5.052 -1.807 0.586 211 HD2 HIS 25 HD2 HIS 25 -3.343 1.980 0.444 212 HE1 HIS 25 HE1 HIS 25 -5.570 -0.876 -1.704 213 H GLU 26 H GLU 26 -0.647 -0.407 0.941 214 HA GLU 26 HA GLU 26 -1.433 -2.156 -1.216 215 1HB GLU 26 1HB GLU 26 -0.031 -0.933 -2.577 216 2HB GLU 26 2HB GLU 26 -0.409 0.261 -1.345 217 1HG GLU 26 1HG GLU 26 1.726 -0.386 -0.203 218 2HG GLU 26 2HG GLU 26 2.106 -1.359 -1.623 219 H LEU 27 H LEU 27 0.508 -2.442 1.551 220 HA LEU 27 HA LEU 27 2.231 -4.495 0.340 221 1HB LEU 27 1HB LEU 27 2.275 -3.007 2.944 222 2HB LEU 27 2HB LEU 27 3.169 -4.504 2.766 223 1HD1 LEU 27 1HD1 LEU 27 4.333 -4.256 0.025 224 2HD1 LEU 27 2HD1 LEU 27 5.196 -4.612 1.520 225 3HD1 LEU 27 3HD1 LEU 27 5.720 -3.274 0.497 226 1HD2 LEU 27 1HD2 LEU 27 3.369 -2.146 -0.306 227 2HD2 LEU 27 2HD2 LEU 27 4.107 -0.939 0.745 228 3HD2 LEU 27 3HD2 LEU 27 2.447 -1.467 1.038 229 H LEU 28 H LEU 28 0.418 -4.222 3.410 230 HA LEU 28 HA LEU 28 -0.192 -7.092 3.217 231 1HB LEU 28 1HB LEU 28 -0.152 -5.214 5.578 232 2HB LEU 28 2HB LEU 28 -0.735 -6.865 5.662 233 HG LEU 28 HG LEU 28 1.731 -7.269 4.599 234 1HD1 LEU 28 1HD1 LEU 28 3.329 -5.882 5.783 235 2HD1 LEU 28 2HD1 LEU 28 2.018 -4.949 6.503 236 3HD1 LEU 28 3HD1 LEU 28 2.293 -4.884 4.763 237 1HD2 LEU 28 1HD2 LEU 28 1.065 -7.044 7.532 238 2HD2 LEU 28 2HD2 LEU 28 2.401 -7.961 6.836 239 3HD2 LEU 28 3HD2 LEU 28 0.736 -8.439 6.505 240 H GLY 29 H GLY 29 -2.291 -7.862 3.521 241 1HA GLY 29 1HA GLY 29 -4.372 -6.040 2.682 242 2HA GLY 29 2HA GLY 29 -4.538 -7.770 2.941 243 H GLU 30 H GLU 30 -5.920 -5.120 3.890 244 HA GLU 30 HA GLU 30 -6.020 -5.844 6.746 245 1HB GLU 30 1HB GLU 30 -6.185 -3.227 5.322 246 2HB GLU 30 2HB GLU 30 -7.112 -3.421 6.805 247 1HG GLU 30 1HG GLU 30 -5.080 -2.471 7.462 248 2HG GLU 30 2HG GLU 30 -4.955 -4.175 7.892 249 H GLU 31 H GLU 31 -7.574 -7.482 6.392 250 HA GLU 31 HA GLU 31 -10.221 -6.555 5.509 251 1HB GLU 31 1HB GLU 31 -10.759 -9.016 5.376 252 2HB GLU 31 2HB GLU 31 -9.548 -8.449 4.238 253 1HG GLU 31 1HG GLU 31 -8.434 -9.431 6.755 254 2HG GLU 31 2HG GLU 31 -9.321 -10.645 5.836 255 H ARG 32 H ARG 32 -11.616 -6.040 7.042 256 HA ARG 32 HA ARG 32 -11.332 -7.255 9.705 257 1HB ARG 32 1HB ARG 32 -12.212 -4.599 8.734 258 2HB ARG 32 2HB ARG 32 -13.092 -5.247 10.111 259 1HG ARG 32 1HG ARG 32 -10.095 -5.098 10.058 260 2HG ARG 32 2HG ARG 32 -11.101 -3.754 10.602 261 1HD ARG 32 1HD ARG 32 -12.051 -5.101 12.351 262 2HD ARG 32 2HD ARG 32 -11.239 -6.542 11.742 263 HE ARG 32 HE ARG 32 -9.299 -5.856 12.762 264 1HH1 ARG 32 1HH1 ARG 32 -11.599 -3.215 12.808 265 2HH1 ARG 32 2HH1 ARG 32 -10.653 -2.250 13.889 266 1HH2 ARG 32 1HH2 ARG 32 -8.058 -4.578 14.184 267 2HH2 ARG 32 2HH2 ARG 32 -8.643 -3.022 14.669 268 H ARG 33 H ARG 33 -12.956 -8.386 10.639 269 HA ARG 33 HA ARG 33 -14.919 -9.487 10.933 270 1HB ARG 33 1HB ARG 33 -15.713 -7.088 9.610 271 2HB ARG 33 2HB ARG 33 -16.636 -8.417 8.924 272 1HG ARG 33 1HG ARG 33 -17.981 -7.761 10.661 273 2HG ARG 33 2HG ARG 33 -17.050 -9.060 11.410 274 1HD ARG 33 1HD ARG 33 -15.938 -7.649 12.786 275 2HD ARG 33 2HD ARG 33 -15.872 -6.361 11.586 276 HE ARG 33 HE ARG 33 -17.843 -5.516 12.411 277 1HH1 ARG 33 1HH1 ARG 33 -17.307 -8.696 13.780 278 2HH1 ARG 33 2HH1 ARG 33 -18.578 -8.542 14.944 279 1HH2 ARG 33 1HH2 ARG 33 -19.517 -5.323 13.948 280 2HH2 ARG 33 2HH2 ARG 33 -19.833 -6.630 15.039 Start of MODEL 29 1 H TYR 1 H TYR 1 -13.425 14.509 0.199 2 HA TYR 1 HA TYR 1 -12.986 11.735 1.035 3 1HB TYR 1 1HB TYR 1 -15.480 11.472 0.655 4 2HB TYR 1 2HB TYR 1 -15.020 12.314 2.128 5 HD1 TYR 1 HD1 TYR 1 -15.497 14.675 2.414 6 HD2 TYR 1 HD2 TYR 1 -16.547 12.672 -1.190 7 HE1 TYR 1 HE1 TYR 1 -16.931 16.569 1.785 8 HE2 TYR 1 HE2 TYR 1 -17.983 14.561 -1.828 9 HH TYR 1 HH TYR 1 -19.236 16.596 -0.074 10 H LYS 2 H LYS 2 -11.758 13.129 -1.108 11 HA LYS 2 HA LYS 2 -12.960 11.692 -3.364 12 1HB LYS 2 1HB LYS 2 -13.374 14.307 -3.238 13 2HB LYS 2 2HB LYS 2 -11.746 14.365 -3.902 14 1HG LYS 2 1HG LYS 2 -12.758 12.609 -5.598 15 2HG LYS 2 2HG LYS 2 -14.268 13.392 -5.129 16 1HD LYS 2 1HD LYS 2 -12.078 15.247 -5.732 17 2HD LYS 2 2HD LYS 2 -12.595 14.263 -7.102 18 1HE LYS 2 1HE LYS 2 -14.928 14.971 -6.675 19 2HE LYS 2 2HE LYS 2 -14.344 16.023 -5.388 20 1HZ LYS 2 1HZ LYS 2 -13.031 17.230 -7.025 21 2HZ LYS 2 2HZ LYS 2 -14.673 17.250 -7.435 22 3HZ LYS 2 3HZ LYS 2 -13.609 16.225 -8.259 23 H PHE 3 H PHE 3 -10.868 10.746 -1.850 24 HA PHE 3 HA PHE 3 -8.715 10.736 -3.824 25 1HB PHE 3 1HB PHE 3 -8.348 12.354 -1.747 26 2HB PHE 3 2HB PHE 3 -7.900 10.851 -0.951 27 HD1 PHE 3 HD1 PHE 3 -6.976 13.306 -3.484 28 HD2 PHE 3 HD2 PHE 3 -5.920 9.629 -1.638 29 HE1 PHE 3 HE1 PHE 3 -4.716 13.476 -4.438 30 HE2 PHE 3 HE2 PHE 3 -3.656 9.781 -2.581 31 HZ PHE 3 HZ PHE 3 -3.052 11.713 -3.991 32 H ALA 4 H ALA 4 -8.548 8.664 -4.388 33 HA ALA 4 HA ALA 4 -8.852 6.617 -2.323 34 1HB ALA 4 1HB ALA 4 -9.636 5.095 -4.048 35 2HB ALA 4 2HB ALA 4 -9.417 6.351 -5.267 36 3HB ALA 4 3HB ALA 4 -10.629 6.551 -4.002 37 H CYS 5 H CYS 5 -7.396 4.935 -2.203 38 HA CYS 5 HA CYS 5 -4.743 5.444 -2.993 39 1HB CYS 5 1HB CYS 5 -5.886 2.769 -2.177 40 2HB CYS 5 2HB CYS 5 -4.213 3.294 -2.049 41 HG CYS 5 HG CYS 5 -6.123 3.549 0.120 42 HA PRO 6 HA PRO 6 -4.355 3.784 -7.062 43 1HB PRO 6 1HB PRO 6 -1.905 2.366 -6.226 44 2HB PRO 6 2HB PRO 6 -2.110 3.638 -7.432 45 1HG PRO 6 1HG PRO 6 -0.908 4.112 -5.082 46 2HG PRO 6 2HG PRO 6 -1.922 5.331 -5.875 47 1HD PRO 6 1HD PRO 6 -2.568 3.535 -3.571 48 2HD PRO 6 2HD PRO 6 -2.992 5.240 -3.826 49 H GLU 7 H GLU 7 -4.175 1.632 -4.305 50 HA GLU 7 HA GLU 7 -4.660 -0.707 -5.992 51 1HB GLU 7 1HB GLU 7 -2.935 -0.591 -4.055 52 2HB GLU 7 2HB GLU 7 -4.333 -0.796 -3.013 53 1HG GLU 7 1HG GLU 7 -3.698 -2.687 -5.256 54 2HG GLU 7 2HG GLU 7 -3.051 -2.883 -3.628 55 H CYS 8 H CYS 8 -6.062 0.771 -3.021 56 HA CYS 8 HA CYS 8 -8.547 -0.672 -3.618 57 1HB CYS 8 1HB CYS 8 -9.224 -0.328 -1.355 58 2HB CYS 8 2HB CYS 8 -7.606 -0.962 -1.356 59 HG CYS 8 HG CYS 8 -7.499 0.915 0.337 60 HA PRO 9 HA PRO 9 -10.869 2.908 -4.509 61 1HB PRO 9 1HB PRO 9 -13.321 2.037 -3.916 62 2HB PRO 9 2HB PRO 9 -12.362 1.273 -5.189 63 1HG PRO 9 1HG PRO 9 -12.883 0.351 -2.395 64 2HG PRO 9 2HG PRO 9 -12.779 -0.597 -3.889 65 1HD PRO 9 1HD PRO 9 -10.721 -0.283 -2.019 66 2HD PRO 9 2HD PRO 9 -10.519 -0.839 -3.684 67 H LYS 10 H LYS 10 -10.327 2.095 -1.290 68 HA LYS 10 HA LYS 10 -12.223 3.416 0.203 69 1HB LYS 10 1HB LYS 10 -9.306 2.893 0.606 70 2HB LYS 10 2HB LYS 10 -10.159 3.917 1.752 71 1HG LYS 10 1HG LYS 10 -11.777 2.075 2.118 72 2HG LYS 10 2HG LYS 10 -10.793 1.055 1.066 73 1HD LYS 10 1HD LYS 10 -8.872 1.409 2.589 74 2HD LYS 10 2HD LYS 10 -9.926 2.333 3.661 75 1HE LYS 10 1HE LYS 10 -11.393 0.300 3.806 76 2HE LYS 10 2HE LYS 10 -10.141 -0.585 2.935 77 1HZ LYS 10 1HZ LYS 10 -9.932 -0.904 5.311 78 2HZ LYS 10 2HZ LYS 10 -9.808 0.764 5.562 79 3HZ LYS 10 3HZ LYS 10 -8.590 -0.057 4.723 80 H ARG 11 H ARG 11 -12.872 5.443 0.355 81 HA ARG 11 HA ARG 11 -11.239 7.558 -0.837 82 1HB ARG 11 1HB ARG 11 -13.301 8.942 -0.669 83 2HB ARG 11 2HB ARG 11 -13.507 7.497 -1.647 84 1HG ARG 11 1HG ARG 11 -15.284 6.984 -0.436 85 2HG ARG 11 2HG ARG 11 -14.237 6.780 0.969 86 1HD ARG 11 1HD ARG 11 -14.618 9.554 0.626 87 2HD ARG 11 2HD ARG 11 -16.201 8.799 0.455 88 HE ARG 11 HE ARG 11 -14.635 9.022 2.849 89 1HH1 ARG 11 1HH1 ARG 11 -17.128 7.150 1.247 90 2HH1 ARG 11 2HH1 ARG 11 -17.789 6.542 2.726 91 1HH2 ARG 11 1HH2 ARG 11 -15.515 8.212 4.791 92 2HH2 ARG 11 2HH2 ARG 11 -16.877 7.144 4.735 93 H PHE 12 H PHE 12 -9.940 8.657 0.449 94 HA PHE 12 HA PHE 12 -10.552 8.868 3.307 95 1HB PHE 12 1HB PHE 12 -8.006 9.598 1.850 96 2HB PHE 12 2HB PHE 12 -8.228 9.561 3.589 97 HD1 PHE 12 HD1 PHE 12 -7.058 7.863 4.561 98 HD2 PHE 12 HD2 PHE 12 -8.931 7.135 0.809 99 HE1 PHE 12 HE1 PHE 12 -6.244 5.545 4.605 100 HE2 PHE 12 HE2 PHE 12 -8.126 4.815 0.854 101 HZ PHE 12 HZ PHE 12 -6.772 4.010 2.751 102 H MET 13 H MET 13 -9.693 11.045 4.277 103 HA MET 13 HA MET 13 -11.250 13.137 3.054 104 1HB MET 13 1HB MET 13 -10.946 12.595 5.586 105 2HB MET 13 2HB MET 13 -9.477 13.548 5.438 106 1HG MET 13 1HG MET 13 -11.144 15.012 6.217 107 2HG MET 13 2HG MET 13 -10.901 15.402 4.515 108 1HE MET 13 1HE MET 13 -14.632 16.166 4.733 109 2HE MET 13 2HE MET 13 -12.982 16.787 4.752 110 3HE MET 13 3HE MET 13 -13.735 16.243 6.250 111 H ARG 14 H ARG 14 -7.806 12.487 3.589 112 HA ARG 14 HA ARG 14 -7.178 14.669 1.713 113 1HB ARG 14 1HB ARG 14 -5.772 14.074 4.322 114 2HB ARG 14 2HB ARG 14 -5.139 15.153 3.088 115 1HG ARG 14 1HG ARG 14 -6.477 16.832 3.703 116 2HG ARG 14 2HG ARG 14 -7.874 15.775 3.910 117 1HD ARG 14 1HD ARG 14 -7.372 15.315 6.105 118 2HD ARG 14 2HD ARG 14 -5.652 15.627 5.888 119 HE ARG 14 HE ARG 14 -6.019 17.853 6.323 120 1HH1 ARG 14 1HH1 ARG 14 -9.103 16.255 5.872 121 2HH1 ARG 14 2HH1 ARG 14 -10.023 17.607 6.437 122 1HH2 ARG 14 1HH2 ARG 14 -7.239 19.630 7.062 123 2HH2 ARG 14 2HH2 ARG 14 -8.966 19.523 7.111 124 H SER 15 H SER 15 -5.154 14.446 0.597 125 HA SER 15 HA SER 15 -4.680 11.898 -0.445 126 1HB SER 15 1HB SER 15 -2.560 14.039 -0.431 127 2HB SER 15 2HB SER 15 -2.934 12.865 -1.692 128 HG SER 15 HG SER 15 -3.707 14.934 -2.237 129 H ASP 16 H ASP 16 -2.981 13.677 2.109 130 HA ASP 16 HA ASP 16 -0.874 11.862 2.496 131 1HB ASP 16 1HB ASP 16 -0.897 12.867 4.896 132 2HB ASP 16 2HB ASP 16 -0.501 13.902 3.532 133 H HIS 17 H HIS 17 -4.177 11.882 3.726 134 HA HIS 17 HA HIS 17 -3.952 9.997 5.767 135 1HB HIS 17 1HB HIS 17 -6.226 10.606 3.877 136 2HB HIS 17 2HB HIS 17 -6.375 9.443 5.185 137 HD1 HIS 17 HD1 HIS 17 -8.313 11.250 5.879 138 HD2 HIS 17 HD2 HIS 17 -4.357 12.415 6.385 139 HE1 HIS 17 HE1 HIS 17 -8.383 13.195 7.469 140 HE2 HIS 17 HE2 HIS 17 -5.984 13.922 7.714 141 H LEU 18 H LEU 18 -3.930 9.602 2.301 142 HA LEU 18 HA LEU 18 -4.165 6.702 2.454 143 1HB LEU 18 1HB LEU 18 -3.638 8.485 0.088 144 2HB LEU 18 2HB LEU 18 -3.965 6.768 0.022 145 HG LEU 18 HG LEU 18 -6.211 7.387 1.140 146 1HD1 LEU 18 1HD1 LEU 18 -6.872 9.719 0.175 147 2HD1 LEU 18 2HD1 LEU 18 -5.142 10.036 0.282 148 3HD1 LEU 18 3HD1 LEU 18 -6.049 9.608 1.731 149 1HD2 LEU 18 1HD2 LEU 18 -6.945 8.199 -1.273 150 2HD2 LEU 18 2HD2 LEU 18 -6.460 6.536 -0.947 151 3HD2 LEU 18 3HD2 LEU 18 -5.308 7.669 -1.659 152 H SER 19 H SER 19 -1.853 9.132 1.286 153 HA SER 19 HA SER 19 0.232 7.667 0.457 154 1HB SER 19 1HB SER 19 0.338 10.088 0.493 155 2HB SER 19 2HB SER 19 0.392 10.101 2.256 156 HG SER 19 HG SER 19 2.456 9.661 2.189 157 H LYS 20 H LYS 20 -0.606 8.127 3.866 158 HA LYS 20 HA LYS 20 1.662 6.564 4.769 159 1HB LYS 20 1HB LYS 20 0.576 8.530 6.020 160 2HB LYS 20 2HB LYS 20 -0.698 7.397 6.448 161 1HG LYS 20 1HG LYS 20 1.965 6.358 6.993 162 2HG LYS 20 2HG LYS 20 1.613 7.853 7.862 163 1HD LYS 20 1HD LYS 20 -0.596 5.939 7.892 164 2HD LYS 20 2HD LYS 20 0.875 5.329 8.652 165 1HE LYS 20 1HE LYS 20 0.963 7.260 10.110 166 2HE LYS 20 2HE LYS 20 -0.435 7.968 9.300 167 1HZ LYS 20 1HZ LYS 20 -1.791 6.147 10.089 168 2HZ LYS 20 2HZ LYS 20 -1.025 6.896 11.398 169 3HZ LYS 20 3HZ LYS 20 -0.452 5.414 10.819 170 H HIS 21 H HIS 21 -1.777 6.128 4.191 171 HA HIS 21 HA HIS 21 -1.909 3.537 5.426 172 1HB HIS 21 1HB HIS 21 -3.989 4.480 5.516 173 2HB HIS 21 2HB HIS 21 -3.783 5.347 4.004 174 HD1 HIS 21 HD1 HIS 21 -5.818 2.792 5.349 175 HD2 HIS 21 HD2 HIS 21 -3.793 3.268 1.763 176 HE1 HIS 21 HE1 HIS 21 -6.965 1.273 3.682 177 H ILE 22 H ILE 22 -1.306 4.731 2.163 178 HA ILE 22 HA ILE 22 -1.804 2.288 0.834 179 HB ILE 22 HB ILE 22 -0.138 3.281 -0.915 180 1HG1 ILE 22 1HG1 ILE 22 -0.858 5.966 -0.226 181 2HG1 ILE 22 2HG1 ILE 22 0.006 5.227 1.118 182 1HG2 ILE 22 1HG2 ILE 22 -2.334 3.146 -1.593 183 2HG2 ILE 22 2HG2 ILE 22 -2.071 4.891 -1.611 184 3HG2 ILE 22 3HG2 ILE 22 -2.919 4.141 -0.259 185 1HD1 ILE 22 1HD1 ILE 22 1.495 6.411 -0.424 186 2HD1 ILE 22 2HD1 ILE 22 0.995 5.320 -1.717 187 3HD1 ILE 22 3HD1 ILE 22 1.868 4.691 -0.319 188 H THR 23 H THR 23 1.216 3.666 2.051 189 HA THR 23 HA THR 23 2.917 1.696 1.102 190 HB THR 23 HB THR 23 3.161 3.194 3.723 191 HG1 THR 23 HG1 THR 23 3.877 3.863 1.073 192 1HG2 THR 23 1HG2 THR 23 4.814 1.501 3.744 193 2HG2 THR 23 2HG2 THR 23 5.618 2.999 3.272 194 3HG2 THR 23 3HG2 THR 23 5.224 1.788 2.053 195 H LEU 24 H LEU 24 0.581 1.440 3.634 196 HA LEU 24 HA LEU 24 1.723 -1.131 4.499 197 1HB LEU 24 1HB LEU 24 0.113 -0.976 6.388 198 2HB LEU 24 2HB LEU 24 1.288 0.328 6.356 199 HG LEU 24 HG LEU 24 -0.733 1.403 4.921 200 1HD1 LEU 24 1HD1 LEU 24 -2.366 0.453 7.137 201 2HD1 LEU 24 2HD1 LEU 24 -1.951 -0.801 5.967 202 3HD1 LEU 24 3HD1 LEU 24 -2.770 0.669 5.432 203 1HD2 LEU 24 1HD2 LEU 24 0.557 2.420 6.774 204 2HD2 LEU 24 2HD2 LEU 24 -0.478 1.565 7.917 205 3HD2 LEU 24 3HD2 LEU 24 -1.167 2.783 6.845 206 H HIS 25 H HIS 25 -1.310 0.396 3.427 207 HA HIS 25 HA HIS 25 -2.795 -2.003 3.327 208 1HB HIS 25 1HB HIS 25 -4.476 -0.562 3.035 209 2HB HIS 25 2HB HIS 25 -3.335 0.753 2.884 210 HD1 HIS 25 HD1 HIS 25 -5.115 -1.780 0.679 211 HD2 HIS 25 HD2 HIS 25 -3.341 1.975 0.477 212 HE1 HIS 25 HE1 HIS 25 -5.631 -0.869 -1.619 213 H GLU 26 H GLU 26 -0.591 -0.448 1.095 214 HA GLU 26 HA GLU 26 -1.347 -1.970 -1.199 215 1HB GLU 26 1HB GLU 26 -0.036 0.145 -1.314 216 2HB GLU 26 2HB GLU 26 1.321 -0.682 -0.563 217 1HG GLU 26 1HG GLU 26 1.689 -0.551 -2.921 218 2HG GLU 26 2HG GLU 26 1.390 -2.232 -2.480 219 H LEU 27 H LEU 27 0.450 -2.614 1.682 220 HA LEU 27 HA LEU 27 1.586 -5.061 0.495 221 1HB LEU 27 1HB LEU 27 2.269 -3.530 2.998 222 2HB LEU 27 2HB LEU 27 2.892 -5.137 2.678 223 1HD1 LEU 27 1HD1 LEU 27 4.346 -5.561 0.796 224 2HD1 LEU 27 2HD1 LEU 27 5.130 -4.228 -0.054 225 3HD1 LEU 27 3HD1 LEU 27 3.461 -4.656 -0.434 226 1HD2 LEU 27 1HD2 LEU 27 4.120 -1.587 0.886 227 2HD2 LEU 27 2HD2 LEU 27 2.436 -1.894 1.318 228 3HD2 LEU 27 3HD2 LEU 27 3.060 -2.432 -0.242 229 H LEU 28 H LEU 28 0.718 -4.474 3.892 230 HA LEU 28 HA LEU 28 -0.902 -6.926 3.812 231 1HB LEU 28 1HB LEU 28 0.993 -5.804 5.710 232 2HB LEU 28 2HB LEU 28 -0.521 -6.237 6.478 233 HG LEU 28 HG LEU 28 1.142 -8.046 6.591 234 1HD1 LEU 28 1HD1 LEU 28 -1.250 -8.570 6.603 235 2HD1 LEU 28 2HD1 LEU 28 -0.304 -9.844 5.833 236 3HD1 LEU 28 3HD1 LEU 28 -1.224 -8.709 4.846 237 1HD2 LEU 28 1HD2 LEU 28 0.858 -8.216 3.596 238 2HD2 LEU 28 2HD2 LEU 28 1.867 -9.223 4.635 239 3HD2 LEU 28 3HD2 LEU 28 2.247 -7.513 4.426 240 H GLY 29 H GLY 29 -2.528 -6.817 5.872 241 1HA GLY 29 1HA GLY 29 -4.196 -4.432 5.370 242 2HA GLY 29 2HA GLY 29 -4.821 -6.018 5.793 243 H GLU 30 H GLU 30 -4.068 -2.985 6.963 244 HA GLU 30 HA GLU 30 -3.537 -3.876 9.692 245 1HB GLU 30 1HB GLU 30 -3.729 -1.064 8.596 246 2HB GLU 30 2HB GLU 30 -3.168 -1.515 10.200 247 1HG GLU 30 1HG GLU 30 -1.826 -1.932 7.554 248 2HG GLU 30 2HG GLU 30 -1.226 -1.086 8.979 249 H GLU 31 H GLU 31 -5.955 -1.935 7.931 250 HA GLU 31 HA GLU 31 -7.638 -1.484 10.156 251 1HB GLU 31 1HB GLU 31 -8.070 -1.373 7.182 252 2HB GLU 31 2HB GLU 31 -9.399 -1.105 8.303 253 1HG GLU 31 1HG GLU 31 -8.800 1.022 8.398 254 2HG GLU 31 2HG GLU 31 -7.326 0.519 9.223 255 H ARG 32 H ARG 32 -9.654 -2.433 10.693 256 HA ARG 32 HA ARG 32 -9.669 -5.252 10.679 257 1HB ARG 32 1HB ARG 32 -11.607 -3.141 11.537 258 2HB ARG 32 2HB ARG 32 -12.153 -4.809 11.444 259 1HG ARG 32 1HG ARG 32 -11.497 -4.581 13.651 260 2HG ARG 32 2HG ARG 32 -10.099 -5.347 12.894 261 1HD ARG 32 1HD ARG 32 -8.859 -3.366 12.908 262 2HD ARG 32 2HD ARG 32 -10.290 -2.364 13.148 263 HE ARG 32 HE ARG 32 -8.769 -3.759 15.175 264 1HH1 ARG 32 1HH1 ARG 32 -11.785 -2.154 14.399 265 2HH1 ARG 32 2HH1 ARG 32 -12.179 -1.832 16.053 266 1HH2 ARG 32 1HH2 ARG 32 -9.296 -3.335 17.349 267 2HH2 ARG 32 2HH2 ARG 32 -10.766 -2.502 17.729 268 H ARG 33 H ARG 33 -9.989 -6.459 8.938 269 HA ARG 33 HA ARG 33 -10.884 -7.358 7.065 270 1HB ARG 33 1HB ARG 33 -13.277 -5.887 8.139 271 2HB ARG 33 2HB ARG 33 -13.361 -6.784 6.630 272 1HG ARG 33 1HG ARG 33 -12.456 -8.765 7.986 273 2HG ARG 33 2HG ARG 33 -12.904 -7.815 9.404 274 1HD ARG 33 1HD ARG 33 -14.885 -8.257 7.207 275 2HD ARG 33 2HD ARG 33 -14.592 -9.522 8.396 276 HE ARG 33 HE ARG 33 -15.531 -8.173 10.052 277 1HH1 ARG 33 1HH1 ARG 33 -15.483 -6.511 6.965 278 2HH1 ARG 33 2HH1 ARG 33 -16.596 -5.288 7.472 279 1HH2 ARG 33 1HH2 ARG 33 -16.999 -6.560 10.706 280 2HH2 ARG 33 2HH2 ARG 33 -17.458 -5.315 9.594
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