NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
4724 | 1fmh | 4872 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 0 1H ACE 0 -19.398 2.019 -6.900 2 2H ACE 0 2H ACE 0 -18.782 0.553 -7.668 3 3H ACE 0 3H ACE 0 -17.855 1.334 -6.384 4 H GLU 1 H GLU 1 -18.965 -1.421 -6.615 5 HA GLU 1 HA GLU 1 -21.037 -1.542 -4.603 6 1HB GLU 1 1HB GLU 1 -21.106 -3.114 -6.464 7 2HB GLU 1 2HB GLU 1 -19.524 -3.739 -6.017 8 1HG GLU 1 1HG GLU 1 -21.226 -5.260 -5.270 9 2HG GLU 1 2HG GLU 1 -20.457 -4.493 -3.875 10 H VAL 2 H VAL 2 -20.830 -2.686 -2.600 11 HA VAL 2 HA VAL 2 -18.618 -1.975 -1.054 12 HB VAL 2 HB VAL 2 -20.497 -4.270 -0.483 13 1HG1 VAL 2 1HG1 VAL 2 -18.622 -2.649 1.188 14 2HG1 VAL 2 2HG1 VAL 2 -20.037 -3.413 1.907 15 3HG1 VAL 2 3HG1 VAL 2 -18.815 -4.399 1.106 16 1HG2 VAL 2 1HG2 VAL 2 -20.889 -1.333 -0.346 17 2HG2 VAL 2 2HG2 VAL 2 -22.044 -2.613 -0.715 18 3HG2 VAL 2 3HG2 VAL 2 -21.561 -2.316 0.955 19 H ALA 3 H ALA 3 -19.483 -5.123 -2.473 20 HA ALA 3 HA ALA 3 -17.299 -6.596 -1.556 21 1HB ALA 3 1HB ALA 3 -19.459 -6.976 -3.370 22 2HB ALA 3 2HB ALA 3 -17.977 -7.551 -4.132 23 3HB ALA 3 3HB ALA 3 -18.466 -8.189 -2.563 24 H GLN 4 H GLN 4 -17.641 -4.562 -4.417 25 HA GLN 4 HA GLN 4 -15.188 -5.225 -5.657 26 1HB GLN 4 1HB GLN 4 -16.521 -2.522 -5.755 27 2HB GLN 4 2HB GLN 4 -15.476 -3.244 -6.968 28 1HG GLN 4 1HG GLN 4 -17.293 -5.014 -7.226 29 2HG GLN 4 2HG GLN 4 -18.316 -3.919 -6.299 30 1HE2 GLN 4 1HE2 GLN 4 -17.926 -3.382 -10.191 31 2HE2 GLN 4 2HE2 GLN 4 -17.504 -4.820 -9.328 32 H LEU 5 H LEU 5 -16.127 -2.643 -3.450 33 HA LEU 5 HA LEU 5 -13.607 -1.403 -3.314 34 1HB LEU 5 1HB LEU 5 -15.959 -1.435 -1.449 35 2HB LEU 5 2HB LEU 5 -14.545 -0.431 -1.178 36 HG LEU 5 HG LEU 5 -16.341 -0.284 -3.603 37 1HD1 LEU 5 1HD1 LEU 5 -16.933 0.557 -1.076 38 2HD1 LEU 5 2HD1 LEU 5 -16.195 1.993 -1.783 39 3HD1 LEU 5 3HD1 LEU 5 -17.591 1.247 -2.560 40 1HD2 LEU 5 1HD2 LEU 5 -13.751 0.460 -3.504 41 2HD2 LEU 5 2HD2 LEU 5 -14.973 1.294 -4.468 42 3HD2 LEU 5 3HD2 LEU 5 -14.519 1.921 -2.884 43 H GLU 6 H GLU 6 -15.077 -4.012 -1.451 44 HA GLU 6 HA GLU 6 -13.084 -4.176 0.543 45 1HB GLU 6 1HB GLU 6 -15.119 -6.119 -0.506 46 2HB GLU 6 2HB GLU 6 -13.929 -6.620 0.688 47 1HG GLU 6 1HG GLU 6 -15.811 -4.305 1.051 48 2HG GLU 6 2HG GLU 6 -16.124 -5.940 1.629 49 H LYS 7 H LYS 7 -13.411 -5.723 -2.640 50 HA LYS 7 HA LYS 7 -11.071 -7.317 -2.303 51 1HB LYS 7 1HB LYS 7 -11.371 -8.040 -4.515 52 2HB LYS 7 2HB LYS 7 -13.001 -7.773 -3.906 53 1HG LYS 7 1HG LYS 7 -13.346 -5.955 -5.209 54 2HG LYS 7 2HG LYS 7 -11.631 -5.549 -5.234 55 1HD LYS 7 1HD LYS 7 -12.383 -6.292 -7.439 56 2HD LYS 7 2HD LYS 7 -11.208 -7.420 -6.759 57 1HE LYS 7 1HE LYS 7 -13.120 -8.830 -5.990 58 2HE LYS 7 2HE LYS 7 -14.204 -7.747 -6.863 59 1HZ LYS 7 1HZ LYS 7 -12.491 -8.316 -8.790 60 2HZ LYS 7 2HZ LYS 7 -12.348 -9.744 -7.887 61 3HZ LYS 7 3HZ LYS 7 -13.866 -9.264 -8.482 62 H GLU 8 H GLU 8 -11.702 -4.083 -3.201 63 HA GLU 8 HA GLU 8 -9.175 -3.611 -4.503 64 1HB GLU 8 1HB GLU 8 -11.140 -2.308 -5.122 65 2HB GLU 8 2HB GLU 8 -11.333 -1.760 -3.465 66 1HG GLU 8 1HG GLU 8 -10.409 0.002 -4.749 67 2HG GLU 8 2HG GLU 8 -9.169 -0.587 -3.646 68 H VAL 9 H VAL 9 -10.650 -3.021 -1.337 69 HA VAL 9 HA VAL 9 -8.457 -1.660 -0.180 70 HB VAL 9 HB VAL 9 -10.670 -3.297 1.097 71 1HG1 VAL 9 1HG1 VAL 9 -8.513 -3.163 2.457 72 2HG1 VAL 9 2HG1 VAL 9 -8.834 -1.432 2.579 73 3HG1 VAL 9 3HG1 VAL 9 -9.986 -2.590 3.239 74 1HG2 VAL 9 1HG2 VAL 9 -10.801 -0.857 -0.089 75 2HG2 VAL 9 2HG2 VAL 9 -11.873 -1.407 1.197 76 3HG2 VAL 9 3HG2 VAL 9 -10.468 -0.410 1.584 77 H ALA 10 H ALA 10 -9.393 -5.061 -0.369 78 HA ALA 10 HA ALA 10 -7.250 -6.095 1.163 79 1HB ALA 10 1HB ALA 10 -8.956 -7.375 -0.965 80 2HB ALA 10 2HB ALA 10 -7.818 -8.251 0.059 81 3HB ALA 10 3HB ALA 10 -9.206 -7.434 0.779 82 H GLN 11 H GLN 11 -7.525 -5.044 -2.130 83 HA GLN 11 HA GLN 11 -5.207 -6.373 -3.133 84 1HB GLN 11 1HB GLN 11 -7.145 -5.386 -4.500 85 2HB GLN 11 2HB GLN 11 -6.423 -3.817 -4.191 86 1HG GLN 11 1HG GLN 11 -5.699 -4.498 -6.330 87 2HG GLN 11 2HG GLN 11 -4.324 -4.647 -5.241 88 1HE2 GLN 11 1HE2 GLN 11 -5.764 -8.357 -5.587 89 2HE2 GLN 11 2HE2 GLN 11 -6.526 -7.110 -4.664 90 H ALA 12 H ALA 12 -5.952 -3.086 -2.080 91 HA ALA 12 HA ALA 12 -3.344 -2.050 -2.295 92 1HB ALA 12 1HB ALA 12 -5.546 -0.784 -2.053 93 2HB ALA 12 2HB ALA 12 -5.363 -1.058 -0.322 94 3HB ALA 12 3HB ALA 12 -4.139 -0.146 -1.203 95 H GLU 13 H GLU 13 -5.107 -3.479 0.420 96 HA GLU 13 HA GLU 13 -3.194 -3.093 2.417 97 1HB GLU 13 1HB GLU 13 -5.397 -5.079 2.003 98 2HB GLU 13 2HB GLU 13 -4.303 -5.261 3.366 99 1HG GLU 13 1HG GLU 13 -5.894 -2.771 2.804 100 2HG GLU 13 2HG GLU 13 -6.436 -4.070 3.864 101 H ALA 14 H ALA 14 -3.593 -5.770 0.112 102 HA ALA 14 HA ALA 14 -1.565 -7.413 1.153 103 1HB ALA 14 1HB ALA 14 -3.365 -7.596 -0.935 104 2HB ALA 14 2HB ALA 14 -1.795 -7.579 -1.737 105 3HB ALA 14 3HB ALA 14 -2.141 -8.791 -0.506 106 H GLU 15 H GLU 15 -1.475 -4.952 -1.417 107 HA GLU 15 HA GLU 15 1.290 -5.255 -1.967 108 1HB GLU 15 1HB GLU 15 -0.594 -2.937 -2.433 109 2HB GLU 15 2HB GLU 15 1.076 -2.952 -2.977 110 1HG GLU 15 1HG GLU 15 0.625 -4.878 -4.380 111 2HG GLU 15 2HG GLU 15 -1.040 -4.913 -3.812 112 H ASN 16 H ASN 16 -0.538 -2.931 -0.019 113 HA ASN 16 HA ASN 16 1.472 -1.319 0.942 114 1HB ASN 16 1HB ASN 16 -1.040 -1.151 1.310 115 2HB ASN 16 2HB ASN 16 -0.848 -2.331 2.599 116 1HD2 ASN 16 1HD2 ASN 16 -0.357 1.499 3.364 117 2HD2 ASN 16 2HD2 ASN 16 -1.123 0.848 1.951 118 H TYR 17 H TYR 17 0.311 -4.367 2.300 119 HA TYR 17 HA TYR 17 1.939 -4.496 4.548 120 1HB TYR 17 1HB TYR 17 0.047 -6.046 4.025 121 2HB TYR 17 2HB TYR 17 1.064 -6.816 2.813 122 HD1 TYR 17 HD1 TYR 17 1.296 -5.864 6.433 123 HD2 TYR 17 HD2 TYR 17 2.092 -8.776 3.429 124 HE1 TYR 17 HE1 TYR 17 2.232 -7.368 8.144 125 HE2 TYR 17 HE2 TYR 17 3.023 -10.290 5.129 126 HH TYR 17 HH TYR 17 2.873 -10.674 7.532 127 H GLN 18 H GLN 18 2.549 -5.563 1.244 128 HA GLN 18 HA GLN 18 5.109 -6.687 1.785 129 1HB GLN 18 1HB GLN 18 3.787 -5.857 -0.796 130 2HB GLN 18 2HB GLN 18 5.345 -6.668 -0.712 131 1HG GLN 18 1HG GLN 18 4.343 -8.601 0.296 132 2HG GLN 18 2HG GLN 18 2.780 -7.788 0.386 133 1HE2 GLN 18 1HE2 GLN 18 1.824 -8.979 -2.693 134 2HE2 GLN 18 2HE2 GLN 18 1.435 -8.485 -1.077 135 H LEU 19 H LEU 19 4.028 -3.573 0.504 136 HA LEU 19 HA LEU 19 6.520 -2.546 -0.242 137 1HB LEU 19 1HB LEU 19 4.335 -0.879 0.986 138 2HB LEU 19 2HB LEU 19 5.530 -0.385 -0.195 139 HG LEU 19 HG LEU 19 3.152 -2.183 -0.652 140 1HD1 LEU 19 1HD1 LEU 19 3.666 0.651 -0.943 141 2HD1 LEU 19 2HD1 LEU 19 3.117 -0.092 -2.445 142 3HD1 LEU 19 3HD1 LEU 19 2.143 -0.237 -0.982 143 1HD2 LEU 19 1HD2 LEU 19 5.283 -2.800 -1.926 144 2HD2 LEU 19 2HD2 LEU 19 3.809 -2.536 -2.857 145 3HD2 LEU 19 3HD2 LEU 19 5.046 -1.280 -2.792 146 H GLU 20 H GLU 20 4.816 -2.338 2.865 147 HA GLU 20 HA GLU 20 6.785 -0.820 4.176 148 1HB GLU 20 1HB GLU 20 4.708 -2.719 5.267 149 2HB GLU 20 2HB GLU 20 5.701 -1.668 6.267 150 1HG GLU 20 1HG GLU 20 3.899 -0.655 4.083 151 2HG GLU 20 2HG GLU 20 3.398 -0.822 5.764 152 H GLN 21 H GLN 21 6.454 -4.294 3.683 153 HA GLN 21 HA GLN 21 8.469 -5.076 5.534 154 1HB GLN 21 1HB GLN 21 7.617 -6.509 3.005 155 2HB GLN 21 2HB GLN 21 8.527 -7.210 4.334 156 1HG GLN 21 1HG GLN 21 5.669 -6.292 4.362 157 2HG GLN 21 2HG GLN 21 6.265 -7.943 4.460 158 1HE2 GLN 21 1HE2 GLN 21 5.590 -5.930 7.770 159 2HE2 GLN 21 2HE2 GLN 21 4.973 -5.545 6.194 160 H GLU 22 H GLU 22 8.455 -4.427 2.061 161 HA GLU 22 HA GLU 22 11.203 -4.955 1.677 162 1HB GLU 22 1HB GLU 22 9.203 -3.421 0.030 163 2HB GLU 22 2HB GLU 22 10.868 -3.676 -0.480 164 1HG GLU 22 1HG GLU 22 10.201 -6.200 0.096 165 2HG GLU 22 2HG GLU 22 8.612 -5.572 -0.334 166 H VAL 23 H VAL 23 9.416 -1.917 2.245 167 HA VAL 23 HA VAL 23 11.648 -0.221 1.957 168 HB VAL 23 HB VAL 23 9.082 0.120 3.513 169 1HG1 VAL 23 1HG1 VAL 23 11.397 1.423 4.208 170 2HG1 VAL 23 2HG1 VAL 23 10.654 2.547 3.070 171 3HG1 VAL 23 3HG1 VAL 23 9.763 2.019 4.498 172 1HG2 VAL 23 1HG2 VAL 23 9.690 0.373 0.829 173 2HG2 VAL 23 2HG2 VAL 23 8.285 1.060 1.648 174 3HG2 VAL 23 3HG2 VAL 23 9.741 2.032 1.427 175 H ALA 24 H ALA 24 10.283 -1.809 4.830 176 HA ALA 24 HA ALA 24 12.073 -0.794 6.720 177 1HB ALA 24 1HB ALA 24 9.933 -2.415 6.859 178 2HB ALA 24 2HB ALA 24 11.222 -3.596 7.082 179 3HB ALA 24 3HB ALA 24 11.090 -2.219 8.173 180 H GLN 25 H GLN 25 12.265 -3.709 4.714 181 HA GLN 25 HA GLN 25 14.711 -4.649 5.772 182 1HB GLN 25 1HB GLN 25 12.976 -5.932 4.394 183 2HB GLN 25 2HB GLN 25 13.718 -5.191 2.982 184 1HG GLN 25 1HG GLN 25 14.646 -7.365 3.253 185 2HG GLN 25 2HG GLN 25 15.887 -6.184 3.669 186 1HE2 GLN 25 1HE2 GLN 25 14.989 -9.037 6.244 187 2HE2 GLN 25 2HE2 GLN 25 14.635 -9.044 4.548 188 H LEU 26 H LEU 26 13.991 -2.853 2.767 189 HA LEU 26 HA LEU 26 16.640 -2.634 1.895 190 1HB LEU 26 1HB LEU 26 14.300 -0.793 1.422 191 2HB LEU 26 2HB LEU 26 15.831 -0.663 0.584 192 HG LEU 26 HG LEU 26 13.937 -3.013 0.434 193 1HD1 LEU 26 1HD1 LEU 26 14.536 -0.727 -1.426 194 2HD1 LEU 26 2HD1 LEU 26 13.833 -2.240 -1.997 195 3HD1 LEU 26 3HD1 LEU 26 12.972 -1.259 -0.811 196 1HD2 LEU 26 1HD2 LEU 26 16.735 -2.775 -0.172 197 2HD2 LEU 26 2HD2 LEU 26 15.684 -4.189 -0.267 198 3HD2 LEU 26 3HD2 LEU 26 15.811 -3.090 -1.640 199 H GLU 27 H GLU 27 14.774 -0.576 4.093 200 HA GLU 27 HA GLU 27 16.820 1.411 4.332 201 1HB GLU 27 1HB GLU 27 14.397 0.734 6.007 202 2HB GLU 27 2HB GLU 27 15.484 2.051 6.413 203 1HG GLU 27 1HG GLU 27 14.117 1.880 3.748 204 2HG GLU 27 2HG GLU 27 13.353 2.623 5.151 205 H HIS 28 H HIS 28 15.880 -1.445 6.173 206 HA HIS 28 HA HIS 28 17.618 -1.090 8.352 207 1HB HIS 28 1HB HIS 28 15.768 -2.644 8.445 208 2HB HIS 28 2HB HIS 28 16.442 -3.589 7.126 209 HD1 HIS 28 HD1 HIS 28 17.891 -2.471 10.496 210 HD2 HIS 28 HD2 HIS 28 17.336 -5.847 8.143 211 HE1 HIS 28 HE1 HIS 28 18.959 -4.390 11.753 212 H GLU 29 H GLU 29 18.099 -2.392 5.155 213 HA GLU 29 HA GLU 29 20.769 -3.347 5.787 214 1HB GLU 29 1HB GLU 29 19.198 -3.354 3.206 215 2HB GLU 29 2HB GLU 29 20.786 -4.081 3.415 216 1HG GLU 29 1HG GLU 29 18.355 -4.881 4.999 217 2HG GLU 29 2HG GLU 29 18.867 -5.672 3.508 218 H CYS 30 H CYS 30 19.211 -0.646 4.250 219 HA CYS 30 HA CYS 30 21.843 0.417 3.442 220 1HB CYS 30 1HB CYS 30 20.200 0.039 1.601 221 2HB CYS 30 2HB CYS 30 19.126 1.191 2.370 222 H GLY 31 H GLY 31 18.684 1.890 4.002 223 1HA GLY 31 1HA GLY 31 19.278 4.369 4.769 224 2HA GLY 31 2HA GLY 31 17.956 3.466 5.482 225 1HN NH2 32 1HN NH2 32 20.876 5.068 6.111 226 2HN NH2 32 2HN NH2 32 21.091 4.530 7.747 227 1H ACE 0 1H ACE 0 -19.588 -3.212 4.378 228 2H ACE 0 2H ACE 0 -19.737 -2.395 5.936 229 3H ACE 0 3H ACE 0 -18.275 -2.191 4.967 230 H GLU 1 H GLU 1 -18.746 0.117 5.229 231 HA GLU 1 HA GLU 1 -21.005 1.115 3.686 232 1HB GLU 1 1HB GLU 1 -20.502 2.157 5.854 233 2HB GLU 1 2HB GLU 1 -18.903 2.598 5.272 234 1HG GLU 1 1HG GLU 1 -20.465 4.482 5.247 235 2HG GLU 1 2HG GLU 1 -19.866 4.086 3.637 236 H VAL 2 H VAL 2 -20.848 1.771 1.662 237 HA VAL 2 HA VAL 2 -18.587 1.322 0.089 238 HB VAL 2 HB VAL 2 -21.052 2.988 -0.427 239 1HG1 VAL 2 1HG1 VAL 2 -19.124 3.886 -1.724 240 2HG1 VAL 2 2HG1 VAL 2 -18.921 2.286 -2.442 241 3HG1 VAL 2 3HG1 VAL 2 -20.400 3.201 -2.733 242 1HG2 VAL 2 1HG2 VAL 2 -20.094 0.280 -1.338 243 2HG2 VAL 2 2HG2 VAL 2 -21.510 0.648 -0.352 244 3HG2 VAL 2 3HG2 VAL 2 -21.474 1.112 -2.054 245 H GLN 3 H GLN 3 -19.906 4.442 1.225 246 HA GLN 3 HA GLN 3 -17.874 6.075 0.218 247 1HB GLN 3 1HB GLN 3 -19.999 6.933 1.121 248 2HB GLN 3 2HB GLN 3 -19.503 6.453 2.740 249 1HG GLN 3 1HG GLN 3 -17.615 8.019 2.602 250 2HG GLN 3 2HG GLN 3 -18.169 8.523 1.007 251 1HE2 GLN 3 1HE2 GLN 3 -21.242 9.462 3.281 252 2HE2 GLN 3 2HE2 GLN 3 -20.902 7.887 2.663 253 H ALA 4 H ALA 4 -18.103 4.263 3.210 254 HA ALA 4 HA ALA 4 -15.807 5.281 4.488 255 1HB ALA 4 1HB ALA 4 -17.827 3.397 5.028 256 2HB ALA 4 2HB ALA 4 -16.288 2.556 5.215 257 3HB ALA 4 3HB ALA 4 -16.608 4.026 6.136 258 H LEU 5 H LEU 5 -16.323 2.349 2.544 259 HA LEU 5 HA LEU 5 -13.666 1.431 2.695 260 1HB LEU 5 1HB LEU 5 -15.787 0.902 0.615 261 2HB LEU 5 2HB LEU 5 -14.270 0.030 0.735 262 HG LEU 5 HG LEU 5 -16.429 0.071 2.847 263 1HD1 LEU 5 1HD1 LEU 5 -16.003 -1.544 0.480 264 2HD1 LEU 5 2HD1 LEU 5 -16.047 -2.515 1.950 265 3HD1 LEU 5 3HD1 LEU 5 -17.400 -1.456 1.552 266 1HD2 LEU 5 1HD2 LEU 5 -13.988 -0.170 3.568 267 2HD2 LEU 5 2HD2 LEU 5 -15.123 -1.410 4.096 268 3HD2 LEU 5 3HD2 LEU 5 -14.031 -1.731 2.749 269 H LYS 6 H LYS 6 -15.270 3.675 0.501 270 HA LYS 6 HA LYS 6 -13.272 3.789 -1.475 271 1HB LYS 6 1HB LYS 6 -15.177 5.925 -0.498 272 2HB LYS 6 2HB LYS 6 -14.160 6.094 -1.922 273 1HG LYS 6 1HG LYS 6 -15.307 4.303 -3.027 274 2HG LYS 6 2HG LYS 6 -16.227 3.940 -1.565 275 1HD LYS 6 1HD LYS 6 -17.581 5.201 -3.130 276 2HD LYS 6 2HD LYS 6 -17.267 6.156 -1.682 277 1HE LYS 6 1HE LYS 6 -15.390 7.256 -2.904 278 2HE LYS 6 2HE LYS 6 -15.901 6.400 -4.358 279 1HZ LYS 6 1HZ LYS 6 -17.937 7.945 -2.949 280 2HZ LYS 6 2HZ LYS 6 -16.735 8.820 -3.767 281 3HZ LYS 6 3HZ LYS 6 -17.703 7.713 -4.614 282 H LYS 7 H LYS 7 -13.708 5.605 1.542 283 HA LYS 7 HA LYS 7 -11.376 7.200 1.199 284 1HB LYS 7 1HB LYS 7 -13.250 6.664 3.456 285 2HB LYS 7 2HB LYS 7 -11.672 7.343 3.842 286 1HG LYS 7 1HG LYS 7 -13.314 9.108 3.575 287 2HG LYS 7 2HG LYS 7 -12.097 9.202 2.305 288 1HD LYS 7 1HD LYS 7 -13.884 7.670 1.048 289 2HD LYS 7 2HD LYS 7 -14.976 8.530 2.132 290 1HE LYS 7 1HE LYS 7 -12.995 9.848 0.283 291 2HE LYS 7 2HE LYS 7 -14.704 9.628 -0.076 292 1HZ LYS 7 1HZ LYS 7 -13.797 11.082 2.339 293 2HZ LYS 7 2HZ LYS 7 -13.993 11.858 0.842 294 3HZ LYS 7 3HZ LYS 7 -15.322 11.117 1.592 295 H ARG 8 H ARG 8 -12.000 4.022 2.471 296 HA ARG 8 HA ARG 8 -9.522 3.645 3.814 297 1HB ARG 8 1HB ARG 8 -11.477 2.148 4.145 298 2HB ARG 8 2HB ARG 8 -11.298 1.574 2.491 299 1HG ARG 8 1HG ARG 8 -10.324 -0.048 3.935 300 2HG ARG 8 2HG ARG 8 -9.007 0.775 3.095 301 1HD ARG 8 1HD ARG 8 -8.859 2.291 5.122 302 2HD ARG 8 2HD ARG 8 -9.937 1.151 5.925 303 HE ARG 8 HE ARG 8 -7.768 -0.273 4.871 304 1HH1 ARG 8 1HH1 ARG 8 -8.462 2.074 7.367 305 2HH1 ARG 8 2HH1 ARG 8 -7.150 1.572 8.386 306 1HH2 ARG 8 1HH2 ARG 8 -6.037 -0.960 6.230 307 2HH2 ARG 8 2HH2 ARG 8 -5.791 -0.139 7.749 308 H VAL 9 H VAL 9 -10.713 2.979 0.563 309 HA VAL 9 HA VAL 9 -8.403 1.808 -0.512 310 HB VAL 9 HB VAL 9 -10.579 3.417 -1.869 311 1HG1 VAL 9 1HG1 VAL 9 -8.382 1.749 -3.089 312 2HG1 VAL 9 2HG1 VAL 9 -9.800 2.322 -3.962 313 3HG1 VAL 9 3HG1 VAL 9 -8.643 3.480 -3.296 314 1HG2 VAL 9 1HG2 VAL 9 -10.124 0.460 -1.525 315 2HG2 VAL 9 2HG2 VAL 9 -11.450 1.428 -0.874 316 3HG2 VAL 9 3HG2 VAL 9 -11.325 1.155 -2.613 317 H GLN 10 H GLN 10 -9.511 5.184 -0.488 318 HA GLN 10 HA GLN 10 -7.323 6.244 -1.898 319 1HB GLN 10 1HB GLN 10 -9.117 7.602 0.120 320 2HB GLN 10 2HB GLN 10 -8.038 8.425 -0.999 321 1HG GLN 10 1HG GLN 10 -10.429 6.743 -1.700 322 2HG GLN 10 2HG GLN 10 -10.290 8.493 -1.832 323 1HE2 GLN 10 1HE2 GLN 10 -9.445 6.316 -4.957 324 2HE2 GLN 10 2HE2 GLN 10 -10.473 5.895 -3.631 325 H ALA 11 H ALA 11 -7.850 5.755 1.578 326 HA ALA 11 HA ALA 11 -5.524 7.103 2.454 327 1HB ALA 11 1HB ALA 11 -7.659 5.813 3.674 328 2HB ALA 11 2HB ALA 11 -6.256 4.843 4.126 329 3HB ALA 11 3HB ALA 11 -6.287 6.569 4.485 330 H LEU 12 H LEU 12 -6.196 3.746 1.630 331 HA LEU 12 HA LEU 12 -3.641 2.721 2.220 332 1HB LEU 12 1HB LEU 12 -5.872 1.785 0.445 333 2HB LEU 12 2HB LEU 12 -4.345 0.931 0.506 334 HG LEU 12 HG LEU 12 -5.982 1.474 2.971 335 1HD1 LEU 12 1HD1 LEU 12 -6.027 -0.950 1.169 336 2HD1 LEU 12 2HD1 LEU 12 -6.780 -0.843 2.760 337 3HD1 LEU 12 3HD1 LEU 12 -7.355 0.178 1.442 338 1HD2 LEU 12 1HD2 LEU 12 -3.564 -0.123 2.253 339 2HD2 LEU 12 2HD2 LEU 12 -3.859 0.898 3.660 340 3HD2 LEU 12 3HD2 LEU 12 -4.614 -0.690 3.550 341 H LYS 13 H LYS 13 -5.102 3.745 -0.863 342 HA LYS 13 HA LYS 13 -2.863 3.314 -2.468 343 1HB LYS 13 1HB LYS 13 -5.334 4.893 -2.689 344 2HB LYS 13 2HB LYS 13 -3.999 5.455 -3.687 345 1HG LYS 13 1HG LYS 13 -5.409 3.911 -4.917 346 2HG LYS 13 2HG LYS 13 -3.793 3.240 -4.690 347 1HD LYS 13 1HD LYS 13 -4.758 2.042 -2.658 348 2HD LYS 13 2HD LYS 13 -6.342 2.497 -3.282 349 1HE LYS 13 1HE LYS 13 -4.262 0.802 -4.656 350 2HE LYS 13 2HE LYS 13 -5.808 0.260 -4.010 351 1HZ LYS 13 1HZ LYS 13 -6.053 2.384 -5.946 352 2HZ LYS 13 2HZ LYS 13 -5.343 0.974 -6.572 353 3HZ LYS 13 3HZ LYS 13 -6.872 0.899 -5.846 354 H ALA 14 H ALA 14 -3.717 6.072 -0.463 355 HA ALA 14 HA ALA 14 -1.700 7.823 -1.371 356 1HB ALA 14 1HB ALA 14 -3.395 7.639 1.061 357 2HB ALA 14 2HB ALA 14 -1.974 8.681 1.122 358 3HB ALA 14 3HB ALA 14 -3.218 8.957 -0.097 359 H ARG 15 H ARG 15 -1.747 5.405 1.219 360 HA ARG 15 HA ARG 15 0.959 5.913 2.031 361 1HB ARG 15 1HB ARG 15 -0.714 4.967 3.581 362 2HB ARG 15 2HB ARG 15 -0.836 3.534 2.574 363 1HG ARG 15 1HG ARG 15 0.538 2.919 4.367 364 2HG ARG 15 2HG ARG 15 1.634 3.184 3.011 365 1HD ARG 15 1HD ARG 15 2.167 5.405 3.869 366 2HD ARG 15 2HD ARG 15 1.053 5.162 5.215 367 HE ARG 15 HE ARG 15 2.961 3.072 5.151 368 1HH1 ARG 15 1HH1 ARG 15 2.623 6.453 5.984 369 2HH1 ARG 15 2HH1 ARG 15 3.947 6.441 7.108 370 1HH2 ARG 15 1HH2 ARG 15 4.698 3.033 6.605 371 2HH2 ARG 15 2HH2 ARG 15 5.139 4.486 7.472 372 H ASN 16 H ASN 16 -0.673 3.648 -0.095 373 HA ASN 16 HA ASN 16 1.487 1.920 -0.620 374 1HB ASN 16 1HB ASN 16 -1.094 2.583 -1.993 375 2HB ASN 16 2HB ASN 16 0.094 1.605 -2.832 376 1HD2 ASN 16 1HD2 ASN 16 -1.101 -1.265 -1.343 377 2HD2 ASN 16 2HD2 ASN 16 -0.472 -0.453 -2.735 378 H TYR 17 H TYR 17 0.283 4.803 -2.260 379 HA TYR 17 HA TYR 17 2.042 4.811 -4.432 380 1HB TYR 17 1HB TYR 17 -0.056 6.291 -3.787 381 2HB TYR 17 2HB TYR 17 1.179 7.377 -3.167 382 HD1 TYR 17 HD1 TYR 17 2.683 5.722 -5.820 383 HD2 TYR 17 HD2 TYR 17 -0.274 8.685 -5.045 384 HE1 TYR 17 HE1 TYR 17 2.987 6.615 -8.092 385 HE2 TYR 17 HE2 TYR 17 0.019 9.579 -7.314 386 HH TYR 17 HH TYR 17 1.534 9.615 -9.099 387 H ALA 18 H ALA 18 2.336 6.261 -1.205 388 HA ALA 18 HA ALA 18 4.869 7.461 -1.685 389 1HB ALA 18 1HB ALA 18 3.060 7.845 0.204 390 2HB ALA 18 2HB ALA 18 4.068 6.685 1.071 391 3HB ALA 18 3HB ALA 18 4.768 8.192 0.478 392 H ALA 19 H ALA 19 3.868 4.426 -0.148 393 HA ALA 19 HA ALA 19 6.431 3.592 0.640 394 1HB ALA 19 1HB ALA 19 3.788 2.307 0.339 395 2HB ALA 19 2HB ALA 19 5.196 1.247 0.396 396 3HB ALA 19 3HB ALA 19 4.879 2.361 1.725 397 H LYS 20 H LYS 20 4.576 2.943 -2.327 398 HA LYS 20 HA LYS 20 6.328 1.122 -3.518 399 1HB LYS 20 1HB LYS 20 4.395 3.117 -4.678 400 2HB LYS 20 2HB LYS 20 5.406 2.124 -5.719 401 1HG LYS 20 1HG LYS 20 4.446 0.110 -4.753 402 2HG LYS 20 2HG LYS 20 3.446 1.093 -3.679 403 1HD LYS 20 1HD LYS 20 2.288 2.040 -5.579 404 2HD LYS 20 2HD LYS 20 3.354 1.183 -6.694 405 1HE LYS 20 1HE LYS 20 2.528 -0.959 -5.805 406 2HE LYS 20 2HE LYS 20 1.429 -0.078 -4.745 407 1HZ LYS 20 1HZ LYS 20 1.187 0.701 -7.494 408 2HZ LYS 20 2HZ LYS 20 0.858 -0.947 -7.251 409 3HZ LYS 20 3HZ LYS 20 -0.015 0.225 -6.394 410 H GLN 21 H GLN 21 6.269 4.668 -3.698 411 HA GLN 21 HA GLN 21 8.472 4.937 -5.437 412 1HB GLN 21 1HB GLN 21 7.401 6.820 -3.332 413 2HB GLN 21 2HB GLN 21 8.645 7.253 -4.496 414 1HG GLN 21 1HG GLN 21 7.126 7.000 -6.315 415 2HG GLN 21 2HG GLN 21 5.892 6.318 -5.255 416 1HE2 GLN 21 1HE2 GLN 21 4.525 9.354 -4.449 417 2HE2 GLN 21 2HE2 GLN 21 4.416 7.629 -4.558 418 H LYS 22 H LYS 22 8.198 4.686 -1.947 419 HA LYS 22 HA LYS 22 10.891 5.224 -1.322 420 1HB LYS 22 1HB LYS 22 8.597 3.941 0.061 421 2HB LYS 22 2HB LYS 22 10.201 3.563 0.678 422 1HG LYS 22 1HG LYS 22 9.101 6.343 0.322 423 2HG LYS 22 2HG LYS 22 9.138 5.445 1.844 424 1HD LYS 22 1HD LYS 22 11.600 6.008 0.211 425 2HD LYS 22 2HD LYS 22 11.024 7.090 1.480 426 1HE LYS 22 1HE LYS 22 11.640 4.177 1.917 427 2HE LYS 22 2HE LYS 22 12.818 5.464 2.163 428 1HZ LYS 22 1HZ LYS 22 11.077 6.458 3.709 429 2HZ LYS 22 2HZ LYS 22 10.331 4.939 3.671 430 3HZ LYS 22 3HZ LYS 22 11.915 5.088 4.255 431 H VAL 23 H VAL 23 9.188 2.154 -1.903 432 HA VAL 23 HA VAL 23 11.378 0.468 -1.485 433 HB VAL 23 HB VAL 23 9.155 -0.005 -3.478 434 1HG1 VAL 23 1HG1 VAL 23 11.459 -1.514 -2.717 435 2HG1 VAL 23 2HG1 VAL 23 10.006 -2.372 -2.206 436 3HG1 VAL 23 3HG1 VAL 23 10.211 -1.909 -3.896 437 1HG2 VAL 23 1HG2 VAL 23 8.671 0.526 -0.916 438 2HG2 VAL 23 2HG2 VAL 23 7.762 -0.688 -1.814 439 3HG2 VAL 23 3HG2 VAL 23 9.087 -1.182 -0.757 440 H GLN 24 H GLN 24 10.210 1.949 -4.518 441 HA GLN 24 HA GLN 24 12.297 0.805 -6.082 442 1HB GLN 24 1HB GLN 24 10.609 3.229 -6.724 443 2HB GLN 24 2HB GLN 24 11.535 2.263 -7.867 444 1HG GLN 24 1HG GLN 24 10.003 0.354 -6.730 445 2HG GLN 24 2HG GLN 24 8.922 1.745 -6.640 446 1HE2 GLN 24 1HE2 GLN 24 9.118 -0.281 -9.981 447 2HE2 GLN 24 2HE2 GLN 24 9.554 -0.845 -8.399 448 H ALA 25 H ALA 25 12.013 3.736 -4.210 449 HA ALA 25 HA ALA 25 14.293 5.051 -5.337 450 1HB ALA 25 1HB ALA 25 12.666 5.431 -2.854 451 2HB ALA 25 2HB ALA 25 14.207 6.271 -3.035 452 3HB ALA 25 3HB ALA 25 12.916 6.533 -4.209 453 H LEU 26 H LEU 26 13.683 2.918 -2.625 454 HA LEU 26 HA LEU 26 16.339 2.942 -1.617 455 1HB LEU 26 1HB LEU 26 14.067 0.998 -1.255 456 2HB LEU 26 2HB LEU 26 15.587 0.896 -0.390 457 HG LEU 26 HG LEU 26 13.681 3.229 -0.233 458 1HD1 LEU 26 1HD1 LEU 26 14.074 0.839 1.539 459 2HD1 LEU 26 2HD1 LEU 26 13.361 2.342 2.122 460 3HD1 LEU 26 3HD1 LEU 26 12.581 1.441 0.821 461 1HD2 LEU 26 1HD2 LEU 26 16.347 3.238 0.258 462 2HD2 LEU 26 2HD2 LEU 26 15.177 4.279 1.076 463 3HD2 LEU 26 3HD2 LEU 26 15.706 2.786 1.841 464 H ARG 27 H ARG 27 14.636 1.027 -4.043 465 HA ARG 27 HA ARG 27 16.629 -0.991 -4.268 466 1HB ARG 27 1HB ARG 27 14.116 -0.510 -5.424 467 2HB ARG 27 2HB ARG 27 15.247 -0.474 -6.768 468 1HG ARG 27 1HG ARG 27 14.709 -2.692 -6.718 469 2HG ARG 27 2HG ARG 27 16.142 -2.680 -5.686 470 1HD ARG 27 1HD ARG 27 14.441 -2.295 -3.766 471 2HD ARG 27 2HD ARG 27 13.261 -2.918 -4.918 472 HE ARG 27 HE ARG 27 15.592 -4.593 -4.632 473 1HH1 ARG 27 1HH1 ARG 27 12.371 -3.887 -3.492 474 2HH1 ARG 27 2HH1 ARG 27 12.186 -5.391 -2.646 475 1HH2 ARG 27 1HH2 ARG 27 15.391 -6.573 -3.477 476 2HH2 ARG 27 2HH2 ARG 27 13.923 -6.909 -2.601 477 H HIS 28 H HIS 28 16.230 2.215 -5.468 478 HA HIS 28 HA HIS 28 18.291 2.058 -7.488 479 1HB HIS 28 1HB HIS 28 16.402 3.621 -7.716 480 2HB HIS 28 2HB HIS 28 16.870 4.405 -6.212 481 HD1 HIS 28 HD1 HIS 28 18.270 3.880 -9.730 482 HD2 HIS 28 HD2 HIS 28 18.520 6.503 -6.509 483 HE1 HIS 28 HE1 HIS 28 19.747 5.794 -10.478 484 H LYS 29 H LYS 29 17.859 3.311 -4.255 485 HA LYS 29 HA LYS 29 20.412 4.470 -3.923 486 1HB LYS 29 1HB LYS 29 18.460 5.138 -2.628 487 2HB LYS 29 2HB LYS 29 18.369 3.542 -1.901 488 1HG LYS 29 1HG LYS 29 20.503 3.927 -0.779 489 2HG LYS 29 2HG LYS 29 20.602 5.526 -1.521 490 1HD LYS 29 1HD LYS 29 18.574 6.214 -0.381 491 2HD LYS 29 2HD LYS 29 18.383 4.598 0.299 492 1HE LYS 29 1HE LYS 29 20.461 4.858 1.535 493 2HE LYS 29 2HE LYS 29 20.696 6.457 0.832 494 1HZ LYS 29 1HZ LYS 29 18.228 5.868 2.325 495 2HZ LYS 29 2HZ LYS 29 19.654 6.223 3.168 496 3HZ LYS 29 3HZ LYS 29 19.006 7.353 2.084 497 H CYS 30 H CYS 30 19.085 1.319 -2.961 498 HA CYS 30 HA CYS 30 21.807 0.275 -2.773 499 1HB CYS 30 1HB CYS 30 19.890 0.401 -0.465 500 2HB CYS 30 2HB CYS 30 21.155 -0.816 -0.541 501 H GLY 31 H GLY 31 19.980 -0.411 -4.741 502 1HA GLY 31 1HA GLY 31 18.882 -2.998 -3.881 503 2HA GLY 31 2HA GLY 31 18.473 -2.152 -5.371 504 1HN NH2 32 1HN NH2 32 21.654 -2.806 -4.022 505 2HN NH2 32 2HN NH2 32 22.246 -3.721 -5.372 Start of MODEL 2 1 1H ACE 0 1H ACE 0 -19.028 2.168 -5.717 2 2H ACE 0 2H ACE 0 -20.019 1.390 -6.954 3 3H ACE 0 3H ACE 0 -18.448 0.705 -6.523 4 H GLU 1 H GLU 1 -19.347 -1.303 -5.959 5 HA GLU 1 HA GLU 1 -21.312 -1.369 -3.808 6 1HB GLU 1 1HB GLU 1 -21.550 -2.879 -5.762 7 2HB GLU 1 2HB GLU 1 -20.029 -3.648 -5.331 8 1HG GLU 1 1HG GLU 1 -21.960 -4.956 -4.626 9 2HG GLU 1 2HG GLU 1 -20.969 -4.444 -3.262 10 H VAL 2 H VAL 2 -20.967 -2.563 -1.875 11 HA VAL 2 HA VAL 2 -18.651 -1.964 -0.484 12 HB VAL 2 HB VAL 2 -20.437 -4.316 0.148 13 1HG1 VAL 2 1HG1 VAL 2 -18.194 -3.241 1.443 14 2HG1 VAL 2 2HG1 VAL 2 -19.593 -2.752 2.397 15 3HG1 VAL 2 3HG1 VAL 2 -19.311 -4.461 2.051 16 1HG2 VAL 2 1HG2 VAL 2 -20.949 -1.394 0.377 17 2HG2 VAL 2 2HG2 VAL 2 -22.054 -2.703 -0.039 18 3HG2 VAL 2 3HG2 VAL 2 -21.560 -2.463 1.639 19 H ALA 3 H ALA 3 -19.622 -5.115 -1.819 20 HA ALA 3 HA ALA 3 -17.383 -6.588 -1.128 21 1HB ALA 3 1HB ALA 3 -19.523 -7.446 -2.097 22 2HB ALA 3 2HB ALA 3 -18.931 -6.942 -3.679 23 3HB ALA 3 3HB ALA 3 -18.061 -8.171 -2.761 24 H GLN 4 H GLN 4 -17.883 -4.489 -3.909 25 HA GLN 4 HA GLN 4 -15.558 -5.179 -5.349 26 1HB GLN 4 1HB GLN 4 -16.995 -2.527 -5.271 27 2HB GLN 4 2HB GLN 4 -15.906 -3.075 -6.539 28 1HG GLN 4 1HG GLN 4 -18.501 -4.430 -5.837 29 2HG GLN 4 2HG GLN 4 -18.320 -3.235 -7.119 30 1HE2 GLN 4 1HE2 GLN 4 -15.874 -5.809 -8.578 31 2HE2 GLN 4 2HE2 GLN 4 -15.560 -4.387 -7.641 32 H LEU 5 H LEU 5 -16.239 -2.584 -3.045 33 HA LEU 5 HA LEU 5 -13.672 -1.436 -3.066 34 1HB LEU 5 1HB LEU 5 -15.918 -1.385 -1.070 35 2HB LEU 5 2HB LEU 5 -14.448 -0.441 -0.875 36 HG LEU 5 HG LEU 5 -16.335 -0.202 -3.225 37 1HD1 LEU 5 1HD1 LEU 5 -16.268 1.087 -0.562 38 2HD1 LEU 5 2HD1 LEU 5 -16.614 2.115 -1.954 39 3HD1 LEU 5 3HD1 LEU 5 -17.634 0.716 -1.613 40 1HD2 LEU 5 1HD2 LEU 5 -13.754 1.047 -2.476 41 2HD2 LEU 5 2HD2 LEU 5 -14.415 0.677 -4.067 42 3HD2 LEU 5 3HD2 LEU 5 -14.982 2.094 -3.185 43 H GLU 6 H GLU 6 -15.146 -3.997 -1.171 44 HA GLU 6 HA GLU 6 -13.165 -4.291 0.797 45 1HB GLU 6 1HB GLU 6 -15.153 -6.180 -0.450 46 2HB GLU 6 2HB GLU 6 -14.011 -6.738 0.765 47 1HG GLU 6 1HG GLU 6 -15.578 -4.320 1.417 48 2HG GLU 6 2HG GLU 6 -16.449 -5.852 1.359 49 H LYS 7 H LYS 7 -13.486 -5.661 -2.450 50 HA LYS 7 HA LYS 7 -11.174 -7.316 -2.323 51 1HB LYS 7 1HB LYS 7 -12.599 -6.101 -4.701 52 2HB LYS 7 2HB LYS 7 -11.361 -7.342 -4.804 53 1HG LYS 7 1HG LYS 7 -12.748 -8.942 -3.744 54 2HG LYS 7 2HG LYS 7 -13.924 -7.710 -3.285 55 1HD LYS 7 1HD LYS 7 -14.499 -7.345 -5.606 56 2HD LYS 7 2HD LYS 7 -13.250 -8.479 -6.119 57 1HE LYS 7 1HE LYS 7 -15.611 -9.198 -4.395 58 2HE LYS 7 2HE LYS 7 -15.538 -9.434 -6.141 59 1HZ LYS 7 1HZ LYS 7 -13.330 -10.681 -5.471 60 2HZ LYS 7 2HZ LYS 7 -14.170 -10.897 -4.010 61 3HZ LYS 7 3HZ LYS 7 -14.837 -11.459 -5.461 62 H GLU 8 H GLU 8 -11.772 -3.992 -3.164 63 HA GLU 8 HA GLU 8 -9.201 -3.457 -4.281 64 1HB GLU 8 1HB GLU 8 -11.293 -2.186 -4.774 65 2HB GLU 8 2HB GLU 8 -11.258 -1.556 -3.135 66 1HG GLU 8 1HG GLU 8 -10.409 0.098 -4.577 67 2HG GLU 8 2HG GLU 8 -9.053 -0.537 -3.646 68 H VAL 9 H VAL 9 -10.714 -2.957 -1.109 69 HA VAL 9 HA VAL 9 -8.549 -1.591 0.079 70 HB VAL 9 HB VAL 9 -10.771 -3.239 1.312 71 1HG1 VAL 9 1HG1 VAL 9 -8.370 -2.566 2.552 72 2HG1 VAL 9 2HG1 VAL 9 -9.509 -1.338 3.097 73 3HG1 VAL 9 3HG1 VAL 9 -9.869 -3.047 3.346 74 1HG2 VAL 9 1HG2 VAL 9 -10.324 -0.302 0.861 75 2HG2 VAL 9 2HG2 VAL 9 -11.691 -1.302 0.366 76 3HG2 VAL 9 3HG2 VAL 9 -11.466 -0.896 2.068 77 H ALA 10 H ALA 10 -9.455 -5.003 -0.078 78 HA ALA 10 HA ALA 10 -7.298 -5.981 1.474 79 1HB ALA 10 1HB ALA 10 -9.039 -7.313 -0.597 80 2HB ALA 10 2HB ALA 10 -7.824 -8.167 0.353 81 3HB ALA 10 3HB ALA 10 -9.189 -7.397 1.158 82 H GLN 11 H GLN 11 -7.638 -5.060 -1.856 83 HA GLN 11 HA GLN 11 -5.352 -6.329 -2.929 84 1HB GLN 11 1HB GLN 11 -7.234 -5.336 -4.269 85 2HB GLN 11 2HB GLN 11 -6.675 -3.745 -3.795 86 1HG GLN 11 1HG GLN 11 -5.936 -4.300 -6.039 87 2HG GLN 11 2HG GLN 11 -4.572 -4.091 -4.945 88 1HE2 GLN 11 1HE2 GLN 11 -3.215 -7.112 -5.872 89 2HE2 GLN 11 2HE2 GLN 11 -3.013 -5.454 -5.408 90 H ALA 12 H ALA 12 -5.994 -3.035 -1.851 91 HA ALA 12 HA ALA 12 -3.359 -2.104 -2.100 92 1HB ALA 12 1HB ALA 12 -5.833 -1.011 -1.483 93 2HB ALA 12 2HB ALA 12 -4.823 -0.698 -0.070 94 3HB ALA 12 3HB ALA 12 -4.301 -0.154 -1.665 95 H GLU 13 H GLU 13 -5.145 -3.376 0.692 96 HA GLU 13 HA GLU 13 -3.227 -2.905 2.658 97 1HB GLU 13 1HB GLU 13 -5.442 -4.880 2.332 98 2HB GLU 13 2HB GLU 13 -4.307 -5.096 3.654 99 1HG GLU 13 1HG GLU 13 -5.822 -2.545 3.190 100 2HG GLU 13 2HG GLU 13 -6.426 -3.860 4.196 101 H ALA 14 H ALA 14 -3.659 -5.769 0.582 102 HA ALA 14 HA ALA 14 -1.566 -7.288 1.678 103 1HB ALA 14 1HB ALA 14 -2.995 -7.323 -0.952 104 2HB ALA 14 2HB ALA 14 -1.588 -8.357 -0.696 105 3HB ALA 14 3HB ALA 14 -3.004 -8.520 0.344 106 H GLU 15 H GLU 15 -1.609 -5.030 -1.056 107 HA GLU 15 HA GLU 15 1.105 -5.362 -1.774 108 1HB GLU 15 1HB GLU 15 -0.793 -3.052 -2.199 109 2HB GLU 15 2HB GLU 15 0.818 -3.134 -2.895 110 1HG GLU 15 1HG GLU 15 0.246 -4.977 -4.245 111 2HG GLU 15 2HG GLU 15 -1.264 -5.227 -3.380 112 H ASN 16 H ASN 16 -0.574 -2.925 0.184 113 HA ASN 16 HA ASN 16 1.549 -1.296 0.880 114 1HB ASN 16 1HB ASN 16 -0.959 -1.053 1.396 115 2HB ASN 16 2HB ASN 16 -0.663 -2.078 2.790 116 1HD2 ASN 16 1HD2 ASN 16 -0.180 1.796 3.155 117 2HD2 ASN 16 2HD2 ASN 16 -1.116 0.984 1.937 118 H TYR 17 H TYR 17 0.394 -4.245 2.448 119 HA TYR 17 HA TYR 17 2.151 -4.302 4.621 120 1HB TYR 17 1HB TYR 17 0.172 -5.765 4.392 121 2HB TYR 17 2HB TYR 17 0.972 -6.630 3.088 122 HD1 TYR 17 HD1 TYR 17 1.985 -5.565 6.536 123 HD2 TYR 17 HD2 TYR 17 1.643 -8.721 3.712 124 HE1 TYR 17 HE1 TYR 17 2.970 -7.124 8.164 125 HE2 TYR 17 HE2 TYR 17 2.625 -10.282 5.328 126 HH TYR 17 HH TYR 17 3.067 -9.474 8.633 127 H GLN 18 H GLN 18 2.516 -5.508 1.317 128 HA GLN 18 HA GLN 18 5.059 -6.721 1.796 129 1HB GLN 18 1HB GLN 18 3.642 -5.970 -0.756 130 2HB GLN 18 2HB GLN 18 5.190 -6.805 -0.712 131 1HG GLN 18 1HG GLN 18 4.119 -8.622 0.578 132 2HG GLN 18 2HG GLN 18 2.568 -7.804 0.369 133 1HE2 GLN 18 1HE2 GLN 18 3.918 -10.251 -2.438 134 2HE2 GLN 18 2HE2 GLN 18 4.540 -10.139 -0.826 135 H LEU 19 H LEU 19 3.990 -3.615 0.503 136 HA LEU 19 HA LEU 19 6.525 -2.706 -0.362 137 1HB LEU 19 1HB LEU 19 4.381 -0.900 0.740 138 2HB LEU 19 2HB LEU 19 5.572 -0.536 -0.487 139 HG LEU 19 HG LEU 19 3.098 -2.224 -0.764 140 1HD1 LEU 19 1HD1 LEU 19 3.779 0.501 -1.311 141 2HD1 LEU 19 2HD1 LEU 19 3.344 -0.331 -2.802 142 3HD1 LEU 19 3HD1 LEU 19 2.219 -0.316 -1.443 143 1HD2 LEU 19 1HD2 LEU 19 5.212 -3.133 -1.933 144 2HD2 LEU 19 2HD2 LEU 19 3.730 -2.950 -2.867 145 3HD2 LEU 19 3HD2 LEU 19 5.016 -1.750 -3.009 146 H GLU 20 H GLU 20 4.777 -2.223 2.712 147 HA GLU 20 HA GLU 20 6.809 -0.704 3.940 148 1HB GLU 20 1HB GLU 20 4.673 -2.457 5.157 149 2HB GLU 20 2HB GLU 20 5.725 -1.401 6.089 150 1HG GLU 20 1HG GLU 20 4.790 0.399 4.374 151 2HG GLU 20 2HG GLU 20 3.438 -0.735 4.331 152 H GLN 21 H GLN 21 6.242 -4.162 3.698 153 HA GLN 21 HA GLN 21 8.197 -5.011 5.540 154 1HB GLN 21 1HB GLN 21 6.381 -6.436 4.568 155 2HB GLN 21 2HB GLN 21 7.261 -6.449 3.046 156 1HG GLN 21 1HG GLN 21 9.126 -7.580 4.114 157 2HG GLN 21 2HG GLN 21 8.286 -7.524 5.664 158 1HE2 GLN 21 1HE2 GLN 21 6.656 -10.496 5.122 159 2HE2 GLN 21 2HE2 GLN 21 7.294 -9.311 6.203 160 H GLU 22 H GLU 22 8.278 -4.412 2.059 161 HA GLU 22 HA GLU 22 11.006 -5.090 1.685 162 1HB GLU 22 1HB GLU 22 9.519 -5.083 -0.205 163 2HB GLU 22 2HB GLU 22 9.102 -3.396 0.063 164 1HG GLU 22 1HG GLU 22 10.892 -2.652 -1.030 165 2HG GLU 22 2HG GLU 22 11.948 -3.855 -0.305 166 H VAL 23 H VAL 23 9.319 -2.001 2.231 167 HA VAL 23 HA VAL 23 11.521 -0.293 2.016 168 HB VAL 23 HB VAL 23 8.986 -0.070 3.643 169 1HG1 VAL 23 1HG1 VAL 23 11.315 1.307 4.250 170 2HG1 VAL 23 2HG1 VAL 23 10.395 2.438 3.255 171 3HG1 VAL 23 3HG1 VAL 23 9.675 1.759 4.716 172 1HG2 VAL 23 1HG2 VAL 23 9.261 0.127 1.010 173 2HG2 VAL 23 2HG2 VAL 23 8.146 1.159 1.907 174 3HG2 VAL 23 3HG2 VAL 23 9.730 1.774 1.433 175 H ALA 24 H ALA 24 10.267 -2.074 4.814 176 HA ALA 24 HA ALA 24 12.055 -1.059 6.725 177 1HB ALA 24 1HB ALA 24 10.178 -3.282 6.551 178 2HB ALA 24 2HB ALA 24 11.577 -3.632 7.567 179 3HB ALA 24 3HB ALA 24 10.565 -2.230 7.911 180 H GLN 25 H GLN 25 12.274 -3.875 4.596 181 HA GLN 25 HA GLN 25 14.729 -4.881 5.537 182 1HB GLN 25 1HB GLN 25 13.139 -6.094 4.038 183 2HB GLN 25 2HB GLN 25 13.629 -5.033 2.727 184 1HG GLN 25 1HG GLN 25 15.933 -5.864 2.948 185 2HG GLN 25 2HG GLN 25 15.390 -6.982 4.199 186 1HE2 GLN 25 1HE2 GLN 25 14.391 -9.390 1.943 187 2HE2 GLN 25 2HE2 GLN 25 14.807 -8.930 3.565 188 H LEU 26 H LEU 26 14.028 -2.717 2.802 189 HA LEU 26 HA LEU 26 16.711 -2.349 2.053 190 1HB LEU 26 1HB LEU 26 14.362 -0.499 1.640 191 2HB LEU 26 2HB LEU 26 15.891 -0.414 0.789 192 HG LEU 26 HG LEU 26 14.024 -2.777 0.657 193 1HD1 LEU 26 1HD1 LEU 26 13.246 -0.512 -0.344 194 2HD1 LEU 26 2HD1 LEU 26 14.457 -0.843 -1.581 195 3HD1 LEU 26 3HD1 LEU 26 13.132 -1.978 -1.318 196 1HD2 LEU 26 1HD2 LEU 26 16.742 -2.318 -0.190 197 2HD2 LEU 26 2HD2 LEU 26 15.794 -3.804 -0.217 198 3HD2 LEU 26 3HD2 LEU 26 15.702 -2.675 -1.569 199 H GLU 27 H GLU 27 14.631 -0.357 4.175 200 HA GLU 27 HA GLU 27 16.594 1.619 4.694 201 1HB GLU 27 1HB GLU 27 14.190 0.701 6.270 202 2HB GLU 27 2HB GLU 27 15.210 2.031 6.795 203 1HG GLU 27 1HG GLU 27 13.893 1.981 4.100 204 2HG GLU 27 2HG GLU 27 13.100 2.627 5.533 205 H HIS 28 H HIS 28 15.805 -1.429 6.269 206 HA HIS 28 HA HIS 28 17.578 -1.165 8.459 207 1HB HIS 28 1HB HIS 28 15.736 -2.761 8.478 208 2HB HIS 28 2HB HIS 28 16.433 -3.625 7.117 209 HD1 HIS 28 HD1 HIS 28 17.883 -2.624 10.541 210 HD2 HIS 28 HD2 HIS 28 17.392 -5.916 8.040 211 HE1 HIS 28 HE1 HIS 28 18.947 -4.590 11.727 212 H GLU 29 H GLU 29 17.933 -2.429 5.186 213 HA GLU 29 HA GLU 29 20.565 -3.468 5.527 214 1HB GLU 29 1HB GLU 29 18.976 -2.652 3.092 215 2HB GLU 29 2HB GLU 29 20.612 -3.282 2.980 216 1HG GLU 29 1HG GLU 29 18.345 -4.771 4.293 217 2HG GLU 29 2HG GLU 29 18.788 -4.948 2.593 218 H CYS 30 H CYS 30 19.197 -0.394 4.644 219 HA CYS 30 HA CYS 30 21.631 0.867 3.859 220 1HB CYS 30 1HB CYS 30 18.940 1.945 4.694 221 2HB CYS 30 2HB CYS 30 20.267 2.989 4.213 222 H GLY 31 H GLY 31 19.711 0.912 6.858 223 1HA GLY 31 1HA GLY 31 21.161 0.759 8.909 224 2HA GLY 31 2HA GLY 31 22.047 2.108 8.215 225 1HN NH2 32 1HN NH2 32 21.543 4.008 9.022 226 2HN NH2 32 2HN NH2 32 20.007 4.475 9.669 227 1H ACE 0 1H ACE 0 -19.501 -2.296 6.865 228 2H ACE 0 2H ACE 0 -18.253 -1.054 6.981 229 3H ACE 0 3H ACE 0 -18.124 -2.323 5.760 230 H GLU 1 H GLU 1 -18.858 0.837 6.175 231 HA GLU 1 HA GLU 1 -21.069 1.004 4.317 232 1HB GLU 1 1HB GLU 1 -20.164 2.611 6.382 233 2HB GLU 1 2HB GLU 1 -19.673 3.497 4.948 234 1HG GLU 1 1HG GLU 1 -22.484 2.514 5.353 235 2HG GLU 1 2HG GLU 1 -21.920 4.072 5.949 236 H VAL 2 H VAL 2 -20.951 1.723 2.230 237 HA VAL 2 HA VAL 2 -18.686 1.176 0.702 238 HB VAL 2 HB VAL 2 -21.065 2.935 0.082 239 1HG1 VAL 2 1HG1 VAL 2 -18.778 3.250 -1.247 240 2HG1 VAL 2 2HG1 VAL 2 -19.396 1.843 -2.114 241 3HG1 VAL 2 3HG1 VAL 2 -20.349 3.323 -2.042 242 1HG2 VAL 2 1HG2 VAL 2 -21.559 0.572 0.435 243 2HG2 VAL 2 2HG2 VAL 2 -21.803 1.031 -1.250 244 3HG2 VAL 2 3HG2 VAL 2 -20.361 0.132 -0.783 245 H GLN 3 H GLN 3 -19.961 4.318 1.766 246 HA GLN 3 HA GLN 3 -17.912 5.892 0.636 247 1HB GLN 3 1HB GLN 3 -20.199 6.621 1.519 248 2HB GLN 3 2HB GLN 3 -19.490 6.570 3.128 249 1HG GLN 3 1HG GLN 3 -18.243 8.196 0.942 250 2HG GLN 3 2HG GLN 3 -19.609 8.813 1.867 251 1HE2 GLN 3 1HE2 GLN 3 -17.423 8.377 4.920 252 2HE2 GLN 3 2HE2 GLN 3 -18.788 7.486 4.323 253 H ALA 4 H ALA 4 -18.238 4.247 3.716 254 HA ALA 4 HA ALA 4 -15.991 5.342 5.022 255 1HB ALA 4 1HB ALA 4 -17.893 3.961 6.012 256 2HB ALA 4 2HB ALA 4 -17.016 2.547 5.431 257 3HB ALA 4 3HB ALA 4 -16.268 3.624 6.609 258 H LEU 5 H LEU 5 -16.403 2.490 2.974 259 HA LEU 5 HA LEU 5 -13.718 1.594 3.208 260 1HB LEU 5 1HB LEU 5 -15.865 0.986 1.182 261 2HB LEU 5 2HB LEU 5 -14.296 0.204 1.198 262 HG LEU 5 HG LEU 5 -16.332 0.077 3.422 263 1HD1 LEU 5 1HD1 LEU 5 -16.117 -1.367 0.989 264 2HD1 LEU 5 2HD1 LEU 5 -15.675 -2.448 2.311 265 3HD1 LEU 5 3HD1 LEU 5 -17.237 -1.627 2.327 266 1HD2 LEU 5 1HD2 LEU 5 -13.767 -0.042 3.897 267 2HD2 LEU 5 2HD2 LEU 5 -14.858 -1.218 4.631 268 3HD2 LEU 5 3HD2 LEU 5 -13.912 -1.659 3.209 269 H LYS 6 H LYS 6 -15.355 3.824 1.040 270 HA LYS 6 HA LYS 6 -13.387 3.916 -0.963 271 1HB LYS 6 1HB LYS 6 -15.328 6.025 -0.012 272 2HB LYS 6 2HB LYS 6 -14.328 6.190 -1.445 273 1HG LYS 6 1HG LYS 6 -15.398 4.253 -2.444 274 2HG LYS 6 2HG LYS 6 -16.377 4.036 -0.993 275 1HD LYS 6 1HD LYS 6 -17.714 5.134 -2.627 276 2HD LYS 6 2HD LYS 6 -17.313 6.315 -1.380 277 1HE LYS 6 1HE LYS 6 -15.535 7.210 -2.793 278 2HE LYS 6 2HE LYS 6 -15.918 6.022 -4.037 279 1HZ LYS 6 1HZ LYS 6 -18.133 7.018 -4.221 280 2HZ LYS 6 2HZ LYS 6 -17.706 8.186 -3.070 281 3HZ LYS 6 3HZ LYS 6 -16.906 8.132 -4.566 282 H LYS 7 H LYS 7 -13.737 5.600 2.101 283 HA LYS 7 HA LYS 7 -11.522 7.339 1.739 284 1HB LYS 7 1HB LYS 7 -12.550 6.337 4.401 285 2HB LYS 7 2HB LYS 7 -11.687 7.834 4.083 286 1HG LYS 7 1HG LYS 7 -14.538 7.141 3.505 287 2HG LYS 7 2HG LYS 7 -13.879 8.518 4.385 288 1HD LYS 7 1HD LYS 7 -13.653 8.051 1.413 289 2HD LYS 7 2HD LYS 7 -14.775 9.169 2.194 290 1HE LYS 7 1HE LYS 7 -12.959 10.523 3.000 291 2HE LYS 7 2HE LYS 7 -11.772 9.344 2.442 292 1HZ LYS 7 1HZ LYS 7 -12.817 9.777 0.149 293 2HZ LYS 7 2HZ LYS 7 -13.423 11.198 0.847 294 3HZ LYS 7 3HZ LYS 7 -11.748 10.928 0.787 295 H ARG 8 H ARG 8 -11.910 4.070 2.940 296 HA ARG 8 HA ARG 8 -9.315 3.747 4.023 297 1HB ARG 8 1HB ARG 8 -11.250 2.210 4.441 298 2HB ARG 8 2HB ARG 8 -11.075 1.619 2.793 299 1HG ARG 8 1HG ARG 8 -9.943 0.036 4.032 300 2HG ARG 8 2HG ARG 8 -8.645 1.096 3.478 301 1HD ARG 8 1HD ARG 8 -9.011 2.336 5.707 302 2HD ARG 8 2HD ARG 8 -9.879 0.882 6.197 303 HE ARG 8 HE ARG 8 -7.847 -0.367 5.947 304 1HH1 ARG 8 1HH1 ARG 8 -7.522 3.126 5.894 305 2HH1 ARG 8 2HH1 ARG 8 -5.791 3.096 6.117 306 1HH2 ARG 8 1HH2 ARG 8 -5.572 -0.410 6.246 307 2HH2 ARG 8 2HH2 ARG 8 -4.695 1.092 6.312 308 H VAL 9 H VAL 9 -10.738 3.063 0.864 309 HA VAL 9 HA VAL 9 -8.509 1.969 -0.406 310 HB VAL 9 HB VAL 9 -10.745 3.638 -1.585 311 1HG1 VAL 9 1HG1 VAL 9 -8.687 1.902 -2.944 312 2HG1 VAL 9 2HG1 VAL 9 -10.149 2.508 -3.726 313 3HG1 VAL 9 3HG1 VAL 9 -8.925 3.639 -3.146 314 1HG2 VAL 9 1HG2 VAL 9 -11.447 1.576 -0.414 315 2HG2 VAL 9 2HG2 VAL 9 -11.778 1.527 -2.145 316 3HG2 VAL 9 3HG2 VAL 9 -10.403 0.643 -1.487 317 H GLN 10 H GLN 10 -9.618 5.355 -0.309 318 HA GLN 10 HA GLN 10 -7.546 6.456 -1.835 319 1HB GLN 10 1HB GLN 10 -9.200 7.702 0.362 320 2HB GLN 10 2HB GLN 10 -8.158 8.606 -0.724 321 1HG GLN 10 1HG GLN 10 -10.488 6.916 -1.602 322 2HG GLN 10 2HG GLN 10 -10.551 8.658 -1.346 323 1HE2 GLN 10 1HE2 GLN 10 -9.610 9.300 -4.595 324 2HE2 GLN 10 2HE2 GLN 10 -10.498 9.732 -3.176 325 H ALA 11 H ALA 11 -7.783 5.877 1.649 326 HA ALA 11 HA ALA 11 -5.373 7.197 2.342 327 1HB ALA 11 1HB ALA 11 -7.384 6.339 3.812 328 2HB ALA 11 2HB ALA 11 -6.367 4.904 3.961 329 3HB ALA 11 3HB ALA 11 -5.756 6.476 4.481 330 H LEU 12 H LEU 12 -6.152 3.812 1.669 331 HA LEU 12 HA LEU 12 -3.594 2.756 2.159 332 1HB LEU 12 1HB LEU 12 -5.920 1.826 0.524 333 2HB LEU 12 2HB LEU 12 -4.424 0.920 0.565 334 HG LEU 12 HG LEU 12 -5.957 1.621 3.062 335 1HD1 LEU 12 1HD1 LEU 12 -6.655 -0.247 1.002 336 2HD1 LEU 12 2HD1 LEU 12 -6.219 -1.115 2.472 337 3HD1 LEU 12 3HD1 LEU 12 -7.489 0.106 2.514 338 1HD2 LEU 12 1HD2 LEU 12 -3.407 0.541 2.563 339 2HD2 LEU 12 2HD2 LEU 12 -4.255 0.646 4.108 340 3HD2 LEU 12 3HD2 LEU 12 -4.418 -0.799 3.105 341 H LYS 13 H LYS 13 -5.146 3.656 -0.924 342 HA LYS 13 HA LYS 13 -2.962 3.079 -2.578 343 1HB LYS 13 1HB LYS 13 -5.340 4.870 -2.806 344 2HB LYS 13 2HB LYS 13 -4.048 5.047 -3.985 345 1HG LYS 13 1HG LYS 13 -5.903 3.562 -4.711 346 2HG LYS 13 2HG LYS 13 -4.319 2.790 -4.724 347 1HD LYS 13 1HD LYS 13 -4.797 1.573 -2.747 348 2HD LYS 13 2HD LYS 13 -6.237 2.538 -2.421 349 1HE LYS 13 1HE LYS 13 -6.878 0.370 -3.265 350 2HE LYS 13 2HE LYS 13 -7.289 1.616 -4.438 351 1HZ LYS 13 1HZ LYS 13 -4.821 -0.026 -4.602 352 2HZ LYS 13 2HZ LYS 13 -6.277 -0.431 -5.379 353 3HZ LYS 13 3HZ LYS 13 -5.463 0.997 -5.793 354 H ALA 14 H ALA 14 -3.685 5.950 -0.659 355 HA ALA 14 HA ALA 14 -1.685 7.629 -1.735 356 1HB ALA 14 1HB ALA 14 -3.648 7.938 0.130 357 2HB ALA 14 2HB ALA 14 -2.197 7.942 1.134 358 3HB ALA 14 3HB ALA 14 -2.362 9.104 -0.182 359 H ARG 15 H ARG 15 -1.707 5.306 0.919 360 HA ARG 15 HA ARG 15 1.003 5.726 1.719 361 1HB ARG 15 1HB ARG 15 -0.878 3.398 2.144 362 2HB ARG 15 2HB ARG 15 0.713 3.522 2.879 363 1HG ARG 15 1HG ARG 15 -1.425 5.585 3.282 364 2HG ARG 15 2HG ARG 15 -1.250 4.169 4.319 365 1HD ARG 15 1HD ARG 15 0.886 6.235 3.818 366 2HD ARG 15 2HD ARG 15 -0.159 6.169 5.230 367 HE ARG 15 HE ARG 15 0.928 4.157 5.909 368 1HH1 ARG 15 1HH1 ARG 15 2.465 5.785 3.218 369 2HH1 ARG 15 2HH1 ARG 15 4.000 5.017 3.451 370 1HH2 ARG 15 1HH2 ARG 15 2.927 3.122 6.214 371 2HH2 ARG 15 2HH2 ARG 15 4.266 3.472 5.165 372 H ASN 16 H ASN 16 -0.649 3.341 -0.286 373 HA ASN 16 HA ASN 16 1.498 1.702 -0.934 374 1HB ASN 16 1HB ASN 16 -1.108 2.384 -2.252 375 2HB ASN 16 2HB ASN 16 0.040 1.357 -3.085 376 1HD2 ASN 16 1HD2 ASN 16 -1.140 -1.445 -1.471 377 2HD2 ASN 16 2HD2 ASN 16 -0.522 -0.693 -2.896 378 H TYR 17 H TYR 17 0.264 4.592 -2.546 379 HA TYR 17 HA TYR 17 1.975 4.621 -4.761 380 1HB TYR 17 1HB TYR 17 -0.115 6.028 -4.247 381 2HB TYR 17 2HB TYR 17 0.966 7.089 -3.359 382 HD1 TYR 17 HD1 TYR 17 0.918 5.405 -6.700 383 HD2 TYR 17 HD2 TYR 17 1.634 8.968 -4.486 384 HE1 TYR 17 HE1 TYR 17 1.446 6.589 -8.788 385 HE2 TYR 17 HE2 TYR 17 2.164 10.161 -6.567 386 HH TYR 17 HH TYR 17 1.444 8.891 -9.630 387 H ALA 18 H ALA 18 2.318 6.074 -1.546 388 HA ALA 18 HA ALA 18 4.831 7.308 -2.104 389 1HB ALA 18 1HB ALA 18 3.301 6.786 0.421 390 2HB ALA 18 2HB ALA 18 4.912 7.502 0.439 391 3HB ALA 18 3HB ALA 18 3.594 8.321 -0.399 392 H ALA 19 H ALA 19 3.867 4.315 -0.472 393 HA ALA 19 HA ALA 19 6.429 3.557 0.400 394 1HB ALA 19 1HB ALA 19 4.401 2.544 1.280 395 2HB ALA 19 2HB ALA 19 4.072 1.806 -0.288 396 3HB ALA 19 3HB ALA 19 5.488 1.310 0.641 397 H LYS 20 H LYS 20 4.731 2.976 -2.656 398 HA LYS 20 HA LYS 20 6.565 1.151 -3.768 399 1HB LYS 20 1HB LYS 20 4.578 3.071 -4.936 400 2HB LYS 20 2HB LYS 20 5.667 2.174 -5.988 401 1HG LYS 20 1HG LYS 20 4.806 0.078 -5.158 402 2HG LYS 20 2HG LYS 20 3.784 0.924 -3.994 403 1HD LYS 20 1HD LYS 20 2.459 1.871 -5.739 404 2HD LYS 20 2HD LYS 20 3.584 1.304 -6.974 405 1HE LYS 20 1HE LYS 20 1.982 -0.488 -5.158 406 2HE LYS 20 2HE LYS 20 1.529 -0.068 -6.808 407 1HZ LYS 20 1HZ LYS 20 4.160 -0.976 -6.890 408 2HZ LYS 20 2HZ LYS 20 3.298 -2.081 -5.932 409 3HZ LYS 20 3HZ LYS 20 2.775 -1.743 -7.506 410 H GLN 21 H GLN 21 6.504 4.652 -3.608 411 HA GLN 21 HA GLN 21 8.737 5.078 -5.339 412 1HB GLN 21 1HB GLN 21 7.570 6.843 -3.165 413 2HB GLN 21 2HB GLN 21 8.787 7.353 -4.328 414 1HG GLN 21 1HG GLN 21 7.263 7.134 -6.138 415 2HG GLN 21 2HG GLN 21 6.065 6.352 -5.107 416 1HE2 GLN 21 1HE2 GLN 21 4.518 9.320 -4.343 417 2HE2 GLN 21 2HE2 GLN 21 4.462 7.602 -4.583 418 H LYS 22 H LYS 22 8.269 4.715 -1.878 419 HA LYS 22 HA LYS 22 10.888 5.211 -1.020 420 1HB LYS 22 1HB LYS 22 8.655 3.499 0.056 421 2HB LYS 22 2HB LYS 22 10.224 3.523 0.840 422 1HG LYS 22 1HG LYS 22 8.571 5.986 0.363 423 2HG LYS 22 2HG LYS 22 8.513 5.027 1.842 424 1HD LYS 22 1HD LYS 22 10.972 6.351 0.709 425 2HD LYS 22 2HD LYS 22 10.000 6.969 2.043 426 1HE LYS 22 1HE LYS 22 10.518 4.902 3.316 427 2HE LYS 22 2HE LYS 22 11.567 4.391 1.996 428 1HZ LYS 22 1HZ LYS 22 12.757 6.596 2.377 429 2HZ LYS 22 2HZ LYS 22 11.922 6.668 3.851 430 3HZ LYS 22 3HZ LYS 22 12.989 5.385 3.546 431 H VAL 23 H VAL 23 9.295 2.188 -1.935 432 HA VAL 23 HA VAL 23 11.387 0.424 -1.540 433 HB VAL 23 HB VAL 23 9.255 0.390 -3.691 434 1HG1 VAL 23 1HG1 VAL 23 11.549 -1.192 -3.556 435 2HG1 VAL 23 2HG1 VAL 23 10.247 -2.205 -2.937 436 3HG1 VAL 23 3HG1 VAL 23 10.110 -1.474 -4.539 437 1HG2 VAL 23 1HG2 VAL 23 8.727 0.305 -1.127 438 2HG2 VAL 23 2HG2 VAL 23 7.908 -0.783 -2.243 439 3HG2 VAL 23 3HG2 VAL 23 9.261 -1.368 -1.276 440 H GLN 24 H GLN 24 10.560 2.123 -4.576 441 HA GLN 24 HA GLN 24 12.799 1.175 -6.002 442 1HB GLN 24 1HB GLN 24 11.193 3.695 -6.463 443 2HB GLN 24 2HB GLN 24 12.290 2.949 -7.619 444 1HG GLN 24 1HG GLN 24 10.892 0.991 -7.744 445 2HG GLN 24 2HG GLN 24 9.824 1.639 -6.499 446 1HE2 GLN 24 1HE2 GLN 24 7.853 3.330 -8.754 447 2HE2 GLN 24 2HE2 GLN 24 8.079 2.634 -7.189 448 H ALA 25 H ALA 25 12.322 4.030 -3.990 449 HA ALA 25 HA ALA 25 14.765 5.294 -4.704 450 1HB ALA 25 1HB ALA 25 12.687 5.669 -2.646 451 2HB ALA 25 2HB ALA 25 14.286 6.307 -2.265 452 3HB ALA 25 3HB ALA 25 13.449 6.840 -3.721 453 H LEU 26 H LEU 26 13.823 3.184 -2.019 454 HA LEU 26 HA LEU 26 16.326 3.235 -0.705 455 1HB LEU 26 1HB LEU 26 14.193 1.114 -0.616 456 2HB LEU 26 2HB LEU 26 15.500 1.311 0.534 457 HG LEU 26 HG LEU 26 13.270 3.282 0.074 458 1HD1 LEU 26 1HD1 LEU 26 13.136 0.892 1.383 459 2HD1 LEU 26 2HD1 LEU 26 13.549 2.011 2.683 460 3HD1 LEU 26 3HD1 LEU 26 12.110 2.290 1.701 461 1HD2 LEU 26 1HD2 LEU 26 15.737 3.888 0.944 462 2HD2 LEU 26 2HD2 LEU 26 14.274 4.707 1.492 463 3HD2 LEU 26 3HD2 LEU 26 14.975 3.413 2.464 464 H ARG 27 H ARG 27 14.969 1.113 -3.191 465 HA ARG 27 HA ARG 27 17.063 -0.795 -3.079 466 1HB ARG 27 1HB ARG 27 14.979 -0.122 -5.133 467 2HB ARG 27 2HB ARG 27 16.254 -1.269 -5.510 468 1HG ARG 27 1HG ARG 27 15.570 -2.605 -3.568 469 2HG ARG 27 2HG ARG 27 14.266 -1.453 -3.266 470 1HD ARG 27 1HD ARG 27 13.118 -2.943 -4.498 471 2HD ARG 27 2HD ARG 27 13.753 -1.967 -5.803 472 HE ARG 27 HE ARG 27 15.011 -3.745 -6.492 473 1HH1 ARG 27 1HH1 ARG 27 13.757 -4.409 -3.293 474 2HH1 ARG 27 2HH1 ARG 27 14.596 -5.924 -3.127 475 1HH2 ARG 27 1HH2 ARG 27 16.002 -5.802 -6.368 476 2HH2 ARG 27 2HH2 ARG 27 15.831 -6.756 -4.914 477 H HIS 28 H HIS 28 16.641 2.261 -4.654 478 HA HIS 28 HA HIS 28 18.966 2.085 -6.344 479 1HB HIS 28 1HB HIS 28 16.980 3.556 -6.812 480 2HB HIS 28 2HB HIS 28 17.410 4.509 -5.402 481 HD1 HIS 28 HD1 HIS 28 17.291 6.207 -7.734 482 HD2 HIS 28 HD2 HIS 28 20.679 3.932 -6.958 483 HE1 HIS 28 HE1 HIS 28 19.186 7.299 -9.007 484 H LYS 29 H LYS 29 18.063 3.588 -3.312 485 HA LYS 29 HA LYS 29 20.408 4.906 -2.629 486 1HB LYS 29 1HB LYS 29 18.309 5.315 -1.519 487 2HB LYS 29 2HB LYS 29 18.213 3.653 -0.975 488 1HG LYS 29 1HG LYS 29 20.139 4.046 0.503 489 2HG LYS 29 2HG LYS 29 20.158 5.738 -0.015 490 1HD LYS 29 1HD LYS 29 17.934 6.082 0.850 491 2HD LYS 29 2HD LYS 29 17.771 4.368 1.223 492 1HE LYS 29 1HE LYS 29 19.587 4.574 2.870 493 2HE LYS 29 2HE LYS 29 19.696 6.300 2.520 494 1HZ LYS 29 1HZ LYS 29 17.268 6.393 3.166 495 2HZ LYS 29 2HZ LYS 29 17.448 4.829 3.786 496 3HZ LYS 29 3HZ LYS 29 18.362 6.104 4.432 497 H CYS 30 H CYS 30 19.376 1.591 -1.909 498 HA CYS 30 HA CYS 30 22.182 0.921 -1.355 499 1HB CYS 30 1HB CYS 30 19.863 -0.015 0.339 500 2HB CYS 30 2HB CYS 30 21.556 -0.438 0.565 501 H GLY 31 H GLY 31 19.025 -0.771 -1.347 502 1HA GLY 31 1HA GLY 31 18.285 -2.445 -2.785 503 2HA GLY 31 2HA GLY 31 19.822 -2.350 -3.641 504 1HN NH2 32 1HN NH2 32 21.510 -3.635 -3.012 505 2HN NH2 32 2HN NH2 32 21.386 -4.864 -1.796 Start of MODEL 3 1 1H ACE 0 1H ACE 0 -17.670 0.840 -6.396 2 2H ACE 0 2H ACE 0 -18.375 2.264 -5.624 3 3H ACE 0 3H ACE 0 -19.206 1.492 -6.978 4 H GLU 1 H GLU 1 -18.895 -1.186 -6.227 5 HA GLU 1 HA GLU 1 -21.000 -1.428 -4.308 6 1HB GLU 1 1HB GLU 1 -20.358 -2.947 -6.362 7 2HB GLU 1 2HB GLU 1 -19.339 -3.755 -5.180 8 1HG GLU 1 1HG GLU 1 -21.316 -4.968 -5.170 9 2HG GLU 1 2HG GLU 1 -21.437 -3.934 -3.752 10 H VAL 2 H VAL 2 -20.866 -2.653 -2.312 11 HA VAL 2 HA VAL 2 -18.777 -1.860 -0.629 12 HB VAL 2 HB VAL 2 -20.514 -4.277 -0.141 13 1HG1 VAL 2 1HG1 VAL 2 -18.640 -3.854 1.418 14 2HG1 VAL 2 2HG1 VAL 2 -19.340 -2.277 1.784 15 3HG1 VAL 2 3HG1 VAL 2 -20.223 -3.749 2.189 16 1HG2 VAL 2 1HG2 VAL 2 -21.387 -1.616 -0.603 17 2HG2 VAL 2 2HG2 VAL 2 -22.338 -3.016 -0.106 18 3HG2 VAL 2 3HG2 VAL 2 -21.601 -1.974 1.111 19 H ALA 3 H ALA 3 -19.472 -5.118 -1.916 20 HA ALA 3 HA ALA 3 -17.219 -6.429 -0.971 21 1HB ALA 3 1HB ALA 3 -19.231 -7.434 -2.143 22 2HB ALA 3 2HB ALA 3 -18.437 -7.005 -3.659 23 3HB ALA 3 3HB ALA 3 -17.661 -8.130 -2.547 24 H GLN 4 H GLN 4 -17.628 -4.635 -3.991 25 HA GLN 4 HA GLN 4 -15.159 -5.137 -5.177 26 1HB GLN 4 1HB GLN 4 -16.838 -2.628 -5.236 27 2HB GLN 4 2HB GLN 4 -15.495 -2.951 -6.326 28 1HG GLN 4 1HG GLN 4 -17.952 -4.675 -6.112 29 2HG GLN 4 2HG GLN 4 -17.745 -3.382 -7.291 30 1HE2 GLN 4 1HE2 GLN 4 -16.113 -5.405 -9.540 31 2HE2 GLN 4 2HE2 GLN 4 -17.084 -4.006 -9.191 32 H LEU 5 H LEU 5 -16.136 -2.461 -3.084 33 HA LEU 5 HA LEU 5 -13.629 -1.236 -2.897 34 1HB LEU 5 1HB LEU 5 -16.021 -1.217 -1.084 35 2HB LEU 5 2HB LEU 5 -14.614 -0.198 -0.820 36 HG LEU 5 HG LEU 5 -16.347 -0.139 -3.298 37 1HD1 LEU 5 1HD1 LEU 5 -17.004 0.792 -0.801 38 2HD1 LEU 5 2HD1 LEU 5 -16.318 2.210 -1.592 39 3HD1 LEU 5 3HD1 LEU 5 -17.674 1.357 -2.331 40 1HD2 LEU 5 1HD2 LEU 5 -13.737 0.851 -2.767 41 2HD2 LEU 5 2HD2 LEU 5 -14.723 1.064 -4.211 42 3HD2 LEU 5 3HD2 LEU 5 -14.836 2.227 -2.890 43 H GLU 6 H GLU 6 -15.190 -3.703 -0.893 44 HA GLU 6 HA GLU 6 -13.270 -3.859 1.152 45 1HB GLU 6 1HB GLU 6 -15.046 -6.013 -0.019 46 2HB GLU 6 2HB GLU 6 -14.118 -6.197 1.461 47 1HG GLU 6 1HG GLU 6 -15.886 -3.853 1.353 48 2HG GLU 6 2HG GLU 6 -16.691 -5.421 1.359 49 H LYS 7 H LYS 7 -13.498 -5.460 -1.985 50 HA LYS 7 HA LYS 7 -11.187 -7.093 -1.645 51 1HB LYS 7 1HB LYS 7 -12.641 -6.201 -4.143 52 2HB LYS 7 2HB LYS 7 -11.378 -7.425 -4.106 53 1HG LYS 7 1HG LYS 7 -12.731 -8.863 -2.743 54 2HG LYS 7 2HG LYS 7 -13.961 -7.612 -2.575 55 1HD LYS 7 1HD LYS 7 -14.796 -9.079 -4.206 56 2HD LYS 7 2HD LYS 7 -14.173 -7.702 -5.111 57 1HE LYS 7 1HE LYS 7 -12.570 -10.191 -4.618 58 2HE LYS 7 2HE LYS 7 -13.626 -9.998 -6.013 59 1HZ LYS 7 1HZ LYS 7 -12.318 -7.941 -6.532 60 2HZ LYS 7 2HZ LYS 7 -11.206 -8.419 -5.342 61 3HZ LYS 7 3HZ LYS 7 -11.469 -9.399 -6.696 62 H GLU 8 H GLU 8 -11.780 -3.900 -2.977 63 HA GLU 8 HA GLU 8 -9.192 -3.514 -4.092 64 1HB GLU 8 1HB GLU 8 -11.170 -2.196 -4.761 65 2HB GLU 8 2HB GLU 8 -11.256 -1.503 -3.148 66 1HG GLU 8 1HG GLU 8 -10.274 0.126 -4.481 67 2HG GLU 8 2HG GLU 8 -8.941 -0.578 -3.569 68 H VAL 9 H VAL 9 -10.693 -2.857 -0.972 69 HA VAL 9 HA VAL 9 -8.541 -1.432 0.184 70 HB VAL 9 HB VAL 9 -10.770 -3.048 1.445 71 1HG1 VAL 9 1HG1 VAL 9 -8.331 -2.190 2.648 72 2HG1 VAL 9 2HG1 VAL 9 -9.652 -1.220 3.300 73 3HG1 VAL 9 3HG1 VAL 9 -9.718 -2.979 3.402 74 1HG2 VAL 9 1HG2 VAL 9 -10.308 -0.136 0.905 75 2HG2 VAL 9 2HG2 VAL 9 -11.711 -1.132 0.523 76 3HG2 VAL 9 3HG2 VAL 9 -11.395 -0.657 2.192 77 H ALA 10 H ALA 10 -9.512 -4.836 0.296 78 HA ALA 10 HA ALA 10 -7.371 -5.769 1.854 79 1HB ALA 10 1HB ALA 10 -9.591 -6.893 0.523 80 2HB ALA 10 2HB ALA 10 -8.163 -7.771 -0.025 81 3HB ALA 10 3HB ALA 10 -8.524 -7.663 1.698 82 H GLN 11 H GLN 11 -7.656 -5.062 -1.555 83 HA GLN 11 HA GLN 11 -5.329 -6.403 -2.454 84 1HB GLN 11 1HB GLN 11 -7.282 -5.399 -3.843 85 2HB GLN 11 2HB GLN 11 -6.429 -3.874 -3.671 86 1HG GLN 11 1HG GLN 11 -5.821 -4.822 -5.770 87 2HG GLN 11 2HG GLN 11 -4.428 -4.928 -4.692 88 1HE2 GLN 11 1HE2 GLN 11 -5.703 -8.169 -6.526 89 2HE2 GLN 11 2HE2 GLN 11 -6.071 -6.534 -6.961 90 H ALA 12 H ALA 12 -6.030 -3.094 -1.473 91 HA ALA 12 HA ALA 12 -3.396 -2.121 -1.787 92 1HB ALA 12 1HB ALA 12 -5.730 -1.090 -0.207 93 2HB ALA 12 2HB ALA 12 -4.198 -0.231 -0.357 94 3HB ALA 12 3HB ALA 12 -5.173 -0.552 -1.792 95 H GLU 13 H GLU 13 -5.207 -3.287 1.017 96 HA GLU 13 HA GLU 13 -3.300 -2.843 2.994 97 1HB GLU 13 1HB GLU 13 -5.478 -4.888 2.666 98 2HB GLU 13 2HB GLU 13 -4.456 -4.870 4.094 99 1HG GLU 13 1HG GLU 13 -5.786 -2.342 3.306 100 2HG GLU 13 2HG GLU 13 -6.784 -3.627 3.992 101 H ALA 14 H ALA 14 -3.770 -5.636 0.864 102 HA ALA 14 HA ALA 14 -1.762 -7.275 1.950 103 1HB ALA 14 1HB ALA 14 -3.293 -7.189 -0.585 104 2HB ALA 14 2HB ALA 14 -1.791 -8.116 -0.588 105 3HB ALA 14 3HB ALA 14 -3.069 -8.508 0.562 106 H GLU 15 H GLU 15 -1.682 -5.039 -0.824 107 HA GLU 15 HA GLU 15 1.039 -5.391 -1.447 108 1HB GLU 15 1HB GLU 15 -0.767 -3.004 -1.836 109 2HB GLU 15 2HB GLU 15 0.864 -3.107 -2.480 110 1HG GLU 15 1HG GLU 15 0.229 -5.015 -3.831 111 2HG GLU 15 2HG GLU 15 -1.400 -4.956 -3.161 112 H ASN 16 H ASN 16 -0.624 -2.976 0.533 113 HA ASN 16 HA ASN 16 1.471 -1.371 1.296 114 1HB ASN 16 1HB ASN 16 -1.046 -1.212 1.832 115 2HB ASN 16 2HB ASN 16 -0.690 -2.228 3.221 116 1HD2 ASN 16 1HD2 ASN 16 -0.301 1.647 3.543 117 2HD2 ASN 16 2HD2 ASN 16 -1.213 0.816 2.330 118 H TYR 17 H TYR 17 0.350 -4.332 2.879 119 HA TYR 17 HA TYR 17 2.188 -4.389 4.985 120 1HB TYR 17 1HB TYR 17 0.104 -5.857 4.545 121 2HB TYR 17 2HB TYR 17 1.187 -6.867 3.598 122 HD1 TYR 17 HD1 TYR 17 2.887 -5.368 6.343 123 HD2 TYR 17 HD2 TYR 17 0.306 -8.589 5.310 124 HE1 TYR 17 HE1 TYR 17 3.542 -6.545 8.400 125 HE2 TYR 17 HE2 TYR 17 0.953 -9.768 7.370 126 HH TYR 17 HH TYR 17 1.849 -9.157 9.637 127 H GLN 18 H GLN 18 2.402 -5.593 1.672 128 HA GLN 18 HA GLN 18 4.922 -6.887 2.000 129 1HB GLN 18 1HB GLN 18 3.616 -5.874 -0.531 130 2HB GLN 18 2HB GLN 18 4.956 -7.008 -0.445 131 1HG GLN 18 1HG GLN 18 3.553 -8.656 0.609 132 2HG GLN 18 2HG GLN 18 2.208 -7.515 0.667 133 1HE2 GLN 18 1HE2 GLN 18 2.525 -9.881 -2.435 134 2HE2 GLN 18 2HE2 GLN 18 3.195 -10.142 -0.854 135 H LEU 19 H LEU 19 3.919 -3.728 0.765 136 HA LEU 19 HA LEU 19 6.390 -2.807 -0.153 137 1HB LEU 19 1HB LEU 19 4.321 -1.055 1.145 138 2HB LEU 19 2HB LEU 19 5.483 -0.610 -0.085 139 HG LEU 19 HG LEU 19 3.008 -2.290 -0.422 140 1HD1 LEU 19 1HD1 LEU 19 3.919 0.391 -1.385 141 2HD1 LEU 19 2HD1 LEU 19 2.630 -0.500 -2.194 142 3HD1 LEU 19 3HD1 LEU 19 2.450 -0.027 -0.504 143 1HD2 LEU 19 1HD2 LEU 19 4.987 -3.200 -1.683 144 2HD2 LEU 19 2HD2 LEU 19 3.598 -2.730 -2.663 145 3HD2 LEU 19 3HD2 LEU 19 5.010 -1.678 -2.573 146 H GLU 20 H GLU 20 4.877 -2.310 3.032 147 HA GLU 20 HA GLU 20 7.003 -0.825 4.102 148 1HB GLU 20 1HB GLU 20 5.058 -2.552 5.631 149 2HB GLU 20 2HB GLU 20 5.981 -1.189 6.259 150 1HG GLU 20 1HG GLU 20 4.674 -0.054 4.155 151 2HG GLU 20 2HG GLU 20 3.496 -1.235 4.721 152 H GLN 21 H GLN 21 6.496 -4.287 3.845 153 HA GLN 21 HA GLN 21 8.547 -5.081 5.643 154 1HB GLN 21 1HB GLN 21 7.246 -6.473 3.300 155 2HB GLN 21 2HB GLN 21 8.514 -7.228 4.253 156 1HG GLN 21 1HG GLN 21 7.155 -7.104 6.238 157 2HG GLN 21 2HG GLN 21 5.901 -6.232 5.358 158 1HE2 GLN 21 1HE2 GLN 21 4.290 -9.132 4.439 159 2HE2 GLN 21 2HE2 GLN 21 4.254 -7.443 4.827 160 H GLU 22 H GLU 22 8.434 -4.385 2.191 161 HA GLU 22 HA GLU 22 11.133 -5.044 1.614 162 1HB GLU 22 1HB GLU 22 9.237 -4.825 -0.040 163 2HB GLU 22 2HB GLU 22 9.348 -3.082 0.161 164 1HG GLU 22 1HG GLU 22 10.502 -3.757 -1.826 165 2HG GLU 22 2HG GLU 22 11.658 -3.150 -0.645 166 H VAL 23 H VAL 23 9.434 -2.024 2.350 167 HA VAL 23 HA VAL 23 11.568 -0.240 2.122 168 HB VAL 23 HB VAL 23 9.132 -0.171 3.902 169 1HG1 VAL 23 1HG1 VAL 23 11.228 1.943 3.487 170 2HG1 VAL 23 2HG1 VAL 23 9.613 2.282 4.110 171 3HG1 VAL 23 3HG1 VAL 23 10.698 1.222 5.006 172 1HG2 VAL 23 1HG2 VAL 23 8.670 -0.083 1.514 173 2HG2 VAL 23 2HG2 VAL 23 8.323 1.471 2.269 174 3HG2 VAL 23 3HG2 VAL 23 9.802 1.258 1.333 175 H ALA 24 H ALA 24 10.384 -2.014 4.966 176 HA ALA 24 HA ALA 24 12.257 -1.053 6.805 177 1HB ALA 24 1HB ALA 24 10.322 -3.215 6.697 178 2HB ALA 24 2HB ALA 24 11.760 -3.643 7.624 179 3HB ALA 24 3HB ALA 24 10.824 -2.213 8.059 180 H GLN 25 H GLN 25 12.388 -3.824 4.607 181 HA GLN 25 HA GLN 25 14.852 -4.856 5.526 182 1HB GLN 25 1HB GLN 25 13.236 -6.118 4.119 183 2HB GLN 25 2HB GLN 25 13.649 -5.083 2.759 184 1HG GLN 25 1HG GLN 25 14.850 -7.098 2.489 185 2HG GLN 25 2HG GLN 25 16.011 -5.869 2.986 186 1HE2 GLN 25 1HE2 GLN 25 15.036 -8.079 6.215 187 2HE2 GLN 25 2HE2 GLN 25 13.895 -7.045 5.426 188 H LEU 26 H LEU 26 14.061 -2.679 2.816 189 HA LEU 26 HA LEU 26 16.701 -2.377 1.912 190 1HB LEU 26 1HB LEU 26 14.419 -0.413 1.671 191 2HB LEU 26 2HB LEU 26 15.904 -0.381 0.741 192 HG LEU 26 HG LEU 26 13.797 -2.542 0.627 193 1HD1 LEU 26 1HD1 LEU 26 14.289 -0.100 -0.913 194 2HD1 LEU 26 2HD1 LEU 26 14.082 -1.555 -1.887 195 3HD1 LEU 26 3HD1 LEU 26 12.824 -1.069 -0.752 196 1HD2 LEU 26 1HD2 LEU 26 16.549 -2.706 0.050 197 2HD2 LEU 26 2HD2 LEU 26 15.288 -3.885 -0.307 198 3HD2 LEU 26 3HD2 LEU 26 15.703 -2.649 -1.496 199 H GLU 27 H GLU 27 14.836 -0.413 4.225 200 HA GLU 27 HA GLU 27 16.884 1.497 4.656 201 1HB GLU 27 1HB GLU 27 14.480 0.644 6.240 202 2HB GLU 27 2HB GLU 27 15.610 1.829 6.879 203 1HG GLU 27 1HG GLU 27 14.207 2.119 4.232 204 2HG GLU 27 2HG GLU 27 13.599 2.775 5.752 205 H HIS 28 H HIS 28 16.022 -1.498 6.298 206 HA HIS 28 HA HIS 28 17.890 -1.322 8.399 207 1HB HIS 28 1HB HIS 28 15.961 -2.808 8.486 208 2HB HIS 28 2HB HIS 28 16.573 -3.727 7.120 209 HD1 HIS 28 HD1 HIS 28 17.992 -2.810 10.576 210 HD2 HIS 28 HD2 HIS 28 17.573 -6.015 7.958 211 HE1 HIS 28 HE1 HIS 28 19.068 -4.800 11.709 212 H GLU 29 H GLU 29 18.066 -2.897 5.212 213 HA GLU 29 HA GLU 29 20.722 -3.883 5.633 214 1HB GLU 29 1HB GLU 29 18.963 -3.649 3.203 215 2HB GLU 29 2HB GLU 29 20.612 -4.257 3.109 216 1HG GLU 29 1HG GLU 29 18.452 -5.435 4.844 217 2HG GLU 29 2HG GLU 29 18.899 -6.032 3.246 218 H CYS 30 H CYS 30 19.391 -0.901 4.547 219 HA CYS 30 HA CYS 30 21.740 -0.012 3.147 220 1HB CYS 30 1HB CYS 30 19.521 0.827 2.546 221 2HB CYS 30 2HB CYS 30 19.337 1.530 4.149 222 H GLY 31 H GLY 31 20.610 0.034 6.415 223 1HA GLY 31 1HA GLY 31 22.944 1.691 7.148 224 2HA GLY 31 2HA GLY 31 21.405 1.804 7.987 225 1HN NH2 32 1HN NH2 32 23.883 -0.575 7.119 226 2HN NH2 32 2HN NH2 32 23.785 -1.471 8.602 227 1H ACE 0 1H ACE 0 -19.837 -2.847 5.149 228 2H ACE 0 2H ACE 0 -20.419 -2.141 6.661 229 3H ACE 0 3H ACE 0 -18.785 -1.787 6.091 230 H GLU 1 H GLU 1 -18.989 0.419 5.907 231 HA GLU 1 HA GLU 1 -21.183 1.477 4.320 232 1HB GLU 1 1HB GLU 1 -20.742 2.720 6.311 233 2HB GLU 1 2HB GLU 1 -19.027 2.819 5.942 234 1HG GLU 1 1HG GLU 1 -20.186 4.932 5.547 235 2HG GLU 1 2HG GLU 1 -19.465 4.284 4.077 236 H VAL 2 H VAL 2 -21.036 1.967 2.265 237 HA VAL 2 HA VAL 2 -18.846 1.316 0.671 238 HB VAL 2 HB VAL 2 -21.242 3.073 0.129 239 1HG1 VAL 2 1HG1 VAL 2 -19.298 3.803 -1.254 240 2HG1 VAL 2 2HG1 VAL 2 -19.229 2.172 -1.921 241 3HG1 VAL 2 3HG1 VAL 2 -20.655 3.176 -2.190 242 1HG2 VAL 2 1HG2 VAL 2 -20.468 0.243 -0.478 243 2HG2 VAL 2 2HG2 VAL 2 -21.953 0.862 0.242 244 3HG2 VAL 2 3HG2 VAL 2 -21.649 1.082 -1.483 245 H GLN 3 H GLN 3 -19.963 4.545 1.729 246 HA GLN 3 HA GLN 3 -17.892 6.014 0.546 247 1HB GLN 3 1HB GLN 3 -19.902 7.076 1.436 248 2HB GLN 3 2HB GLN 3 -19.457 6.595 3.066 249 1HG GLN 3 1HG GLN 3 -17.454 8.003 2.923 250 2HG GLN 3 2HG GLN 3 -17.945 8.508 1.307 251 1HE2 GLN 3 1HE2 GLN 3 -19.305 10.432 4.490 252 2HE2 GLN 3 2HE2 GLN 3 -17.986 9.302 4.491 253 H ALA 4 H ALA 4 -18.140 4.500 3.718 254 HA ALA 4 HA ALA 4 -15.783 5.404 4.887 255 1HB ALA 4 1HB ALA 4 -17.530 3.016 5.238 256 2HB ALA 4 2HB ALA 4 -15.972 3.058 6.065 257 3HB ALA 4 3HB ALA 4 -17.167 4.321 6.367 258 H LEU 5 H LEU 5 -16.380 2.598 2.818 259 HA LEU 5 HA LEU 5 -13.733 1.594 2.971 260 1HB LEU 5 1HB LEU 5 -15.898 1.105 0.928 261 2HB LEU 5 2HB LEU 5 -14.409 0.187 1.054 262 HG LEU 5 HG LEU 5 -16.544 0.333 3.185 263 1HD1 LEU 5 1HD1 LEU 5 -16.936 -0.930 0.931 264 2HD1 LEU 5 2HD1 LEU 5 -15.857 -2.127 1.652 265 3HD1 LEU 5 3HD1 LEU 5 -17.357 -1.687 2.467 266 1HD2 LEU 5 1HD2 LEU 5 -13.872 -0.998 3.021 267 2HD2 LEU 5 2HD2 LEU 5 -14.595 -0.092 4.351 268 3HD2 LEU 5 3HD2 LEU 5 -15.166 -1.718 3.976 269 H LYS 6 H LYS 6 -15.357 3.854 0.801 270 HA LYS 6 HA LYS 6 -13.366 3.908 -1.207 271 1HB LYS 6 1HB LYS 6 -15.298 6.062 -0.318 272 2HB LYS 6 2HB LYS 6 -14.329 6.134 -1.782 273 1HG LYS 6 1HG LYS 6 -15.459 4.165 -2.649 274 2HG LYS 6 2HG LYS 6 -16.400 4.039 -1.163 275 1HD LYS 6 1HD LYS 6 -17.799 5.071 -2.783 276 2HD LYS 6 2HD LYS 6 -17.295 6.335 -1.658 277 1HE LYS 6 1HE LYS 6 -15.653 7.143 -3.214 278 2HE LYS 6 2HE LYS 6 -15.952 5.785 -4.298 279 1HZ LYS 6 1HZ LYS 6 -18.322 6.681 -4.397 280 2HZ LYS 6 2HZ LYS 6 -17.694 8.108 -3.734 281 3HZ LYS 6 3HZ LYS 6 -17.120 7.545 -5.230 282 H LYS 7 H LYS 7 -13.811 5.700 1.792 283 HA LYS 7 HA LYS 7 -11.558 7.403 1.412 284 1HB LYS 7 1HB LYS 7 -12.703 6.636 4.100 285 2HB LYS 7 2HB LYS 7 -11.867 8.117 3.659 286 1HG LYS 7 1HG LYS 7 -14.669 7.283 3.020 287 2HG LYS 7 2HG LYS 7 -14.106 8.735 3.844 288 1HD LYS 7 1HD LYS 7 -13.668 8.101 0.928 289 2HD LYS 7 2HD LYS 7 -14.908 9.184 1.557 290 1HE LYS 7 1HE LYS 7 -11.939 9.555 1.925 291 2HE LYS 7 2HE LYS 7 -12.918 10.380 0.714 292 1HZ LYS 7 1HZ LYS 7 -14.235 10.844 3.053 293 2HZ LYS 7 2HZ LYS 7 -12.601 10.954 3.498 294 3HZ LYS 7 3HZ LYS 7 -13.209 11.933 2.255 295 H ARG 8 H ARG 8 -12.098 4.259 2.855 296 HA ARG 8 HA ARG 8 -9.603 3.896 4.119 297 1HB ARG 8 1HB ARG 8 -11.549 2.428 4.507 298 2HB ARG 8 2HB ARG 8 -11.447 1.852 2.850 299 1HG ARG 8 1HG ARG 8 -10.447 0.157 4.048 300 2HG ARG 8 2HG ARG 8 -9.066 1.103 3.500 301 1HD ARG 8 1HD ARG 8 -8.934 2.199 5.662 302 2HD ARG 8 2HD ARG 8 -10.363 1.325 6.213 303 HE ARG 8 HE ARG 8 -8.321 -0.456 5.341 304 1HH1 ARG 8 1HH1 ARG 8 -9.317 1.549 8.022 305 2HH1 ARG 8 2HH1 ARG 8 -8.442 0.633 9.202 306 1HH2 ARG 8 1HH2 ARG 8 -7.133 -1.667 6.887 307 2HH2 ARG 8 2HH2 ARG 8 -7.199 -1.191 8.562 308 H VAL 9 H VAL 9 -10.803 3.168 0.883 309 HA VAL 9 HA VAL 9 -8.519 1.936 -0.160 310 HB VAL 9 HB VAL 9 -10.652 3.561 -1.566 311 1HG1 VAL 9 1HG1 VAL 9 -8.552 3.479 -2.876 312 2HG1 VAL 9 2HG1 VAL 9 -8.608 1.720 -2.805 313 3HG1 VAL 9 3HG1 VAL 9 -9.877 2.610 -3.650 314 1HG2 VAL 9 1HG2 VAL 9 -10.845 1.113 -0.346 315 2HG2 VAL 9 2HG2 VAL 9 -11.897 1.703 -1.634 316 3HG2 VAL 9 3HG2 VAL 9 -10.512 0.682 -2.024 317 H GLN 10 H GLN 10 -9.587 5.325 -0.412 318 HA GLN 10 HA GLN 10 -7.378 6.319 -1.783 319 1HB GLN 10 1HB GLN 10 -9.237 7.681 0.159 320 2HB GLN 10 2HB GLN 10 -8.047 8.535 -0.817 321 1HG GLN 10 1HG GLN 10 -10.306 6.855 -1.879 322 2HG GLN 10 2HG GLN 10 -10.276 8.614 -1.813 323 1HE2 GLN 10 1HE2 GLN 10 -8.821 6.770 -4.995 324 2HE2 GLN 10 2HE2 GLN 10 -9.893 6.082 -3.823 325 H ALA 11 H ALA 11 -7.851 5.900 1.698 326 HA ALA 11 HA ALA 11 -5.509 7.284 2.500 327 1HB ALA 11 1HB ALA 11 -7.655 6.187 3.800 328 2HB ALA 11 2HB ALA 11 -6.348 5.090 4.244 329 3HB ALA 11 3HB ALA 11 -6.204 6.815 4.583 330 H LEU 12 H LEU 12 -6.206 3.937 1.685 331 HA LEU 12 HA LEU 12 -3.652 2.919 2.404 332 1HB LEU 12 1HB LEU 12 -5.918 1.876 0.743 333 2HB LEU 12 2HB LEU 12 -4.397 1.013 0.829 334 HG LEU 12 HG LEU 12 -5.979 1.732 3.289 335 1HD1 LEU 12 1HD1 LEU 12 -6.756 -0.075 1.271 336 2HD1 LEU 12 2HD1 LEU 12 -6.127 -1.047 2.601 337 3HD1 LEU 12 3HD1 LEU 12 -7.437 0.101 2.887 338 1HD2 LEU 12 1HD2 LEU 12 -3.407 0.747 2.898 339 2HD2 LEU 12 2HD2 LEU 12 -4.333 0.715 4.398 340 3HD2 LEU 12 3HD2 LEU 12 -4.370 -0.671 3.310 341 H LYS 13 H LYS 13 -5.142 3.752 -0.729 342 HA LYS 13 HA LYS 13 -2.949 3.113 -2.341 343 1HB LYS 13 1HB LYS 13 -4.908 5.371 -2.816 344 2HB LYS 13 2HB LYS 13 -3.912 4.579 -4.026 345 1HG LYS 13 1HG LYS 13 -6.300 3.507 -2.568 346 2HG LYS 13 2HG LYS 13 -6.056 3.700 -4.304 347 1HD LYS 13 1HD LYS 13 -4.128 1.996 -3.974 348 2HD LYS 13 2HD LYS 13 -4.938 1.629 -2.451 349 1HE LYS 13 1HE LYS 13 -7.017 1.164 -3.657 350 2HE LYS 13 2HE LYS 13 -6.207 1.511 -5.182 351 1HZ LYS 13 1HZ LYS 13 -4.652 -0.344 -4.615 352 2HZ LYS 13 2HZ LYS 13 -5.687 -0.743 -3.335 353 3HZ LYS 13 3HZ LYS 13 -6.254 -0.817 -4.928 354 H ALA 14 H ALA 14 -3.697 6.087 -0.570 355 HA ALA 14 HA ALA 14 -1.611 7.653 -1.665 356 1HB ALA 14 1HB ALA 14 -3.662 8.320 -0.176 357 2HB ALA 14 2HB ALA 14 -2.526 8.061 1.147 358 3HB ALA 14 3HB ALA 14 -2.167 9.254 -0.100 359 H ARG 15 H ARG 15 -1.706 5.258 0.865 360 HA ARG 15 HA ARG 15 0.965 5.888 1.838 361 1HB ARG 15 1HB ARG 15 -0.768 5.075 3.372 362 2HB ARG 15 2HB ARG 15 -0.870 3.576 2.459 363 1HG ARG 15 1HG ARG 15 1.041 2.748 3.341 364 2HG ARG 15 2HG ARG 15 1.802 4.340 3.453 365 1HD ARG 15 1HD ARG 15 0.569 4.900 5.370 366 2HD ARG 15 2HD ARG 15 -0.495 3.504 5.197 367 HE ARG 15 HE ARG 15 2.108 2.536 5.493 368 1HH1 ARG 15 1HH1 ARG 15 -0.233 4.356 7.359 369 2HH1 ARG 15 2HH1 ARG 15 0.320 3.732 8.886 370 1HH2 ARG 15 1HH2 ARG 15 2.767 1.640 7.491 371 2HH2 ARG 15 2HH2 ARG 15 1.981 2.150 8.962 372 H ASN 16 H ASN 16 -0.689 3.458 -0.061 373 HA ASN 16 HA ASN 16 1.426 1.689 -0.507 374 1HB ASN 16 1HB ASN 16 -1.148 2.333 -1.893 375 2HB ASN 16 2HB ASN 16 -0.006 1.267 -2.684 376 1HD2 ASN 16 1HD2 ASN 16 -1.231 -1.461 -0.974 377 2HD2 ASN 16 2HD2 ASN 16 -0.607 -0.765 -2.428 378 H TYR 17 H TYR 17 0.256 4.466 -2.359 379 HA TYR 17 HA TYR 17 2.053 4.301 -4.491 380 1HB TYR 17 1HB TYR 17 -0.040 5.815 -4.144 381 2HB TYR 17 2HB TYR 17 1.096 6.930 -3.392 382 HD1 TYR 17 HD1 TYR 17 0.844 4.864 -6.499 383 HD2 TYR 17 HD2 TYR 17 2.013 8.559 -4.747 384 HE1 TYR 17 HE1 TYR 17 1.476 5.708 -8.717 385 HE2 TYR 17 HE2 TYR 17 2.646 9.413 -6.966 386 HH TYR 17 HH TYR 17 2.003 8.928 -9.372 387 H ALA 18 H ALA 18 2.257 6.148 -1.455 388 HA ALA 18 HA ALA 18 4.767 7.315 -1.949 389 1HB ALA 18 1HB ALA 18 2.868 7.584 -0.025 390 2HB ALA 18 2HB ALA 18 4.147 6.754 0.860 391 3HB ALA 18 3HB ALA 18 4.486 8.285 0.053 392 H ALA 19 H ALA 19 3.867 4.331 -0.257 393 HA ALA 19 HA ALA 19 6.463 3.648 0.607 394 1HB ALA 19 1HB ALA 19 3.867 2.280 0.374 395 2HB ALA 19 2HB ALA 19 5.280 1.227 0.340 396 3HB ALA 19 3HB ALA 19 5.019 2.309 1.708 397 H LYS 20 H LYS 20 4.722 2.987 -2.406 398 HA LYS 20 HA LYS 20 6.645 1.207 -3.473 399 1HB LYS 20 1HB LYS 20 4.533 2.919 -4.784 400 2HB LYS 20 2HB LYS 20 5.571 1.824 -5.693 401 1HG LYS 20 1HG LYS 20 4.724 -0.071 -4.514 402 2HG LYS 20 2HG LYS 20 3.832 0.962 -3.397 403 1HD LYS 20 1HD LYS 20 2.488 1.775 -5.336 404 2HD LYS 20 2HD LYS 20 3.307 0.573 -6.341 405 1HE LYS 20 1HE LYS 20 2.497 -1.202 -4.828 406 2HE LYS 20 2HE LYS 20 1.633 0.017 -3.890 407 1HZ LYS 20 1HZ LYS 20 1.151 -0.458 -6.778 408 2HZ LYS 20 2HZ LYS 20 0.274 -1.231 -5.548 409 3HZ LYS 20 3HZ LYS 20 0.207 0.455 -5.706 410 H GLN 21 H GLN 21 6.420 4.702 -3.380 411 HA GLN 21 HA GLN 21 8.539 5.122 -5.293 412 1HB GLN 21 1HB GLN 21 7.656 7.064 -3.146 413 2HB GLN 21 2HB GLN 21 8.485 7.438 -4.649 414 1HG GLN 21 1HG GLN 21 5.634 6.578 -4.275 415 2HG GLN 21 2HG GLN 21 6.228 8.121 -4.878 416 1HE2 GLN 21 1HE2 GLN 21 5.340 5.224 -7.403 417 2HE2 GLN 21 2HE2 GLN 21 4.851 5.311 -5.746 418 H LYS 22 H LYS 22 8.184 4.787 -1.839 419 HA LYS 22 HA LYS 22 10.831 5.436 -1.115 420 1HB LYS 22 1HB LYS 22 8.715 3.755 0.212 421 2HB LYS 22 2HB LYS 22 10.311 3.950 0.912 422 1HG LYS 22 1HG LYS 22 9.893 6.453 0.783 423 2HG LYS 22 2HG LYS 22 8.208 6.037 0.458 424 1HD LYS 22 1HD LYS 22 8.438 6.428 2.812 425 2HD LYS 22 2HD LYS 22 8.210 4.697 2.565 426 1HE LYS 22 1HE LYS 22 9.937 4.996 4.195 427 2HE LYS 22 2HE LYS 22 10.682 4.418 2.704 428 1HZ LYS 22 1HZ LYS 22 11.306 6.717 2.193 429 2HZ LYS 22 2HZ LYS 22 10.641 7.233 3.667 430 3HZ LYS 22 3HZ LYS 22 11.981 6.198 3.659 431 H VAL 23 H VAL 23 9.251 2.357 -1.939 432 HA VAL 23 HA VAL 23 11.381 0.631 -1.477 433 HB VAL 23 HB VAL 23 9.360 0.450 -3.726 434 1HG1 VAL 23 1HG1 VAL 23 11.361 -1.500 -2.640 435 2HG1 VAL 23 2HG1 VAL 23 9.876 -2.055 -3.414 436 3HG1 VAL 23 3HG1 VAL 23 11.024 -1.065 -4.315 437 1HG2 VAL 23 1HG2 VAL 23 8.444 0.578 -1.372 438 2HG2 VAL 23 2HG2 VAL 23 8.000 -0.859 -2.291 439 3HG2 VAL 23 3HG2 VAL 23 9.265 -0.952 -1.062 440 H GLN 24 H GLN 24 10.552 2.357 -4.477 441 HA GLN 24 HA GLN 24 12.766 1.504 -5.985 442 1HB GLN 24 1HB GLN 24 11.204 4.086 -6.217 443 2HB GLN 24 2HB GLN 24 12.259 3.413 -7.452 444 1HG GLN 24 1HG GLN 24 10.795 1.570 -7.802 445 2HG GLN 24 2HG GLN 24 9.814 2.011 -6.404 446 1HE2 GLN 24 1HE2 GLN 24 7.666 3.919 -8.293 447 2HE2 GLN 24 2HE2 GLN 24 7.972 2.912 -6.919 448 H ALA 25 H ALA 25 12.249 4.299 -3.913 449 HA ALA 25 HA ALA 25 14.701 5.598 -4.474 450 1HB ALA 25 1HB ALA 25 12.922 5.800 -2.047 451 2HB ALA 25 2HB ALA 25 14.246 6.899 -2.433 452 3HB ALA 25 3HB ALA 25 12.844 6.801 -3.498 453 H LEU 26 H LEU 26 13.727 3.505 -1.775 454 HA LEU 26 HA LEU 26 16.191 3.541 -0.421 455 1HB LEU 26 1HB LEU 26 14.145 1.327 -0.465 456 2HB LEU 26 2HB LEU 26 15.384 1.567 0.747 457 HG LEU 26 HG LEU 26 13.091 3.454 0.228 458 1HD1 LEU 26 1HD1 LEU 26 12.655 1.112 1.231 459 2HD1 LEU 26 2HD1 LEU 26 13.425 1.773 2.675 460 3HD1 LEU 26 3HD1 LEU 26 11.974 2.533 2.018 461 1HD2 LEU 26 1HD2 LEU 26 15.550 3.675 1.737 462 2HD2 LEU 26 2HD2 LEU 26 14.354 4.911 1.337 463 3HD2 LEU 26 3HD2 LEU 26 14.126 3.883 2.752 464 H ARG 27 H ARG 27 14.925 1.430 -2.955 465 HA ARG 27 HA ARG 27 17.041 -0.444 -2.886 466 1HB ARG 27 1HB ARG 27 14.630 -0.177 -4.213 467 2HB ARG 27 2HB ARG 27 15.818 -0.044 -5.502 468 1HG ARG 27 1HG ARG 27 16.588 -2.186 -5.199 469 2HG ARG 27 2HG ARG 27 16.044 -2.257 -3.521 470 1HD ARG 27 1HD ARG 27 13.807 -2.562 -4.144 471 2HD ARG 27 2HD ARG 27 14.111 -2.053 -5.799 472 HE ARG 27 HE ARG 27 14.704 -4.201 -6.304 473 1HH1 ARG 27 1HH1 ARG 27 14.722 -3.848 -2.816 474 2HH1 ARG 27 2HH1 ARG 27 15.164 -5.496 -2.522 475 1HH2 ARG 27 1HH2 ARG 27 15.291 -6.385 -5.907 476 2HH2 ARG 27 2HH2 ARG 27 15.503 -6.931 -4.263 477 H HIS 28 H HIS 28 16.560 2.616 -4.472 478 HA HIS 28 HA HIS 28 18.886 2.478 -6.163 479 1HB HIS 28 1HB HIS 28 16.858 3.861 -6.652 480 2HB HIS 28 2HB HIS 28 17.262 4.863 -5.266 481 HD1 HIS 28 HD1 HIS 28 19.211 3.716 -8.358 482 HD2 HIS 28 HD2 HIS 28 18.405 7.105 -6.090 483 HE1 HIS 28 HE1 HIS 28 20.439 5.632 -9.471 484 H LYS 29 H LYS 29 17.977 3.913 -3.118 485 HA LYS 29 HA LYS 29 20.271 5.374 -2.491 486 1HB LYS 29 1HB LYS 29 18.236 5.730 -1.327 487 2HB LYS 29 2HB LYS 29 18.118 4.046 -0.863 488 1HG LYS 29 1HG LYS 29 20.083 4.378 0.620 489 2HG LYS 29 2HG LYS 29 20.025 6.100 0.222 490 1HD LYS 29 1HD LYS 29 17.754 6.245 1.067 491 2HD LYS 29 2HD LYS 29 17.748 4.519 1.410 492 1HE LYS 29 1HE LYS 29 19.548 4.853 3.044 493 2HE LYS 29 2HE LYS 29 19.519 6.583 2.709 494 1HZ LYS 29 1HZ LYS 29 17.116 6.512 3.394 495 2HZ LYS 29 2HZ LYS 29 17.390 4.940 3.965 496 3HZ LYS 29 3HZ LYS 29 18.235 6.247 4.638 497 H CYS 30 H CYS 30 19.377 2.040 -1.759 498 HA CYS 30 HA CYS 30 22.188 1.346 -1.450 499 1HB CYS 30 1HB CYS 30 20.133 0.981 0.729 500 2HB CYS 30 2HB CYS 30 21.595 0.007 0.651 501 H GLY 31 H GLY 31 19.023 -0.169 -0.773 502 1HA GLY 31 1HA GLY 31 17.972 -1.856 -2.010 503 2HA GLY 31 2HA GLY 31 19.422 -2.013 -2.992 504 1HN NH2 32 1HN NH2 32 19.427 -4.239 -2.786 505 2HN NH2 32 2HN NH2 32 19.882 -5.033 -1.312 Start of MODEL 4 1 1H ACE 0 1H ACE 0 -19.656 -0.053 -6.174 2 2H ACE 0 2H ACE 0 -18.104 -0.456 -5.430 3 3H ACE 0 3H ACE 0 -18.837 1.126 -5.142 4 H GLU 1 H GLU 1 -19.479 -2.348 -4.723 5 HA GLU 1 HA GLU 1 -21.350 -1.823 -2.582 6 1HB GLU 1 1HB GLU 1 -21.662 -3.669 -4.243 7 2HB GLU 1 2HB GLU 1 -20.262 -4.473 -3.546 8 1HG GLU 1 1HG GLU 1 -22.366 -5.398 -2.721 9 2HG GLU 1 2HG GLU 1 -21.395 -4.693 -1.429 10 H VAL 2 H VAL 2 -21.086 -2.874 -0.454 11 HA VAL 2 HA VAL 2 -18.768 -2.092 0.861 12 HB VAL 2 HB VAL 2 -20.525 -4.365 1.778 13 1HG1 VAL 2 1HG1 VAL 2 -18.587 -2.515 3.083 14 2HG1 VAL 2 2HG1 VAL 2 -19.955 -3.125 4.014 15 3HG1 VAL 2 3HG1 VAL 2 -18.806 -4.252 3.295 16 1HG2 VAL 2 1HG2 VAL 2 -21.017 -1.401 1.848 17 2HG2 VAL 2 2HG2 VAL 2 -22.072 -2.678 1.244 18 3HG2 VAL 2 3HG2 VAL 2 -21.794 -2.512 2.977 19 H ALA 3 H ALA 3 -19.693 -5.378 -0.162 20 HA ALA 3 HA ALA 3 -17.397 -6.718 0.692 21 1HB ALA 3 1HB ALA 3 -19.264 -7.331 -1.592 22 2HB ALA 3 2HB ALA 3 -18.014 -8.432 -1.008 23 3HB ALA 3 3HB ALA 3 -19.337 -7.954 0.057 24 H GLN 4 H GLN 4 -17.993 -4.883 -2.228 25 HA GLN 4 HA GLN 4 -15.651 -5.716 -3.634 26 1HB GLN 4 1HB GLN 4 -17.281 -3.195 -3.950 27 2HB GLN 4 2HB GLN 4 -16.136 -3.835 -5.118 28 1HG GLN 4 1HG GLN 4 -18.753 -5.073 -4.287 29 2HG GLN 4 2HG GLN 4 -18.373 -4.333 -5.840 30 1HE2 GLN 4 1HE2 GLN 4 -17.279 -7.297 -7.212 31 2HE2 GLN 4 2HE2 GLN 4 -17.896 -5.689 -7.411 32 H LEU 5 H LEU 5 -16.486 -2.983 -1.585 33 HA LEU 5 HA LEU 5 -13.984 -1.669 -1.870 34 1HB LEU 5 1HB LEU 5 -16.250 -1.472 0.087 35 2HB LEU 5 2HB LEU 5 -14.790 -0.512 0.281 36 HG LEU 5 HG LEU 5 -16.558 -0.450 -2.168 37 1HD1 LEU 5 1HD1 LEU 5 -16.507 1.258 0.297 38 2HD1 LEU 5 2HD1 LEU 5 -17.138 1.845 -1.242 39 3HD1 LEU 5 3HD1 LEU 5 -17.878 0.448 -0.457 40 1HD2 LEU 5 1HD2 LEU 5 -13.934 0.335 -1.868 41 2HD2 LEU 5 2HD2 LEU 5 -15.057 0.925 -3.093 42 3HD2 LEU 5 3HD2 LEU 5 -14.834 1.829 -1.596 43 H GLU 6 H GLU 6 -15.301 -4.089 0.284 44 HA GLU 6 HA GLU 6 -13.270 -4.109 2.234 45 1HB GLU 6 1HB GLU 6 -15.324 -6.070 1.293 46 2HB GLU 6 2HB GLU 6 -14.050 -6.627 2.368 47 1HG GLU 6 1HG GLU 6 -15.817 -4.280 2.998 48 2HG GLU 6 2HG GLU 6 -16.204 -5.938 3.464 49 H LYS 7 H LYS 7 -13.568 -5.796 -0.888 50 HA LYS 7 HA LYS 7 -11.180 -7.314 -0.515 51 1HB LYS 7 1HB LYS 7 -11.473 -8.088 -2.725 52 2HB LYS 7 2HB LYS 7 -13.095 -7.924 -2.056 53 1HG LYS 7 1HG LYS 7 -13.498 -5.962 -3.235 54 2HG LYS 7 2HG LYS 7 -11.790 -5.761 -3.586 55 1HD LYS 7 1HD LYS 7 -12.879 -6.483 -5.601 56 2HD LYS 7 2HD LYS 7 -11.921 -7.834 -4.988 57 1HE LYS 7 1HE LYS 7 -13.882 -8.871 -4.061 58 2HE LYS 7 2HE LYS 7 -14.869 -7.469 -4.474 59 1HZ LYS 7 1HZ LYS 7 -14.242 -7.946 -6.852 60 2HZ LYS 7 2HZ LYS 7 -13.640 -9.439 -6.313 61 3HZ LYS 7 3HZ LYS 7 -15.282 -9.070 -6.120 62 H GLU 8 H GLU 8 -11.952 -4.165 -1.623 63 HA GLU 8 HA GLU 8 -9.478 -3.643 -2.983 64 1HB GLU 8 1HB GLU 8 -11.572 -2.460 -3.525 65 2HB GLU 8 2HB GLU 8 -11.626 -1.795 -1.901 66 1HG GLU 8 1HG GLU 8 -10.868 -0.107 -3.363 67 2HG GLU 8 2HG GLU 8 -9.493 -0.617 -2.386 68 H VAL 9 H VAL 9 -10.882 -2.970 0.192 69 HA VAL 9 HA VAL 9 -8.719 -1.484 1.239 70 HB VAL 9 HB VAL 9 -10.838 -3.132 2.652 71 1HG1 VAL 9 1HG1 VAL 9 -8.440 -2.238 3.746 72 2HG1 VAL 9 2HG1 VAL 9 -9.629 -1.029 4.234 73 3HG1 VAL 9 3HG1 VAL 9 -9.887 -2.729 4.628 74 1HG2 VAL 9 1HG2 VAL 9 -11.071 -0.749 1.284 75 2HG2 VAL 9 2HG2 VAL 9 -12.178 -1.347 2.520 76 3HG2 VAL 9 3HG2 VAL 9 -10.881 -0.236 2.960 77 H ALA 10 H ALA 10 -9.554 -4.910 1.273 78 HA ALA 10 HA ALA 10 -7.345 -5.771 2.830 79 1HB ALA 10 1HB ALA 10 -9.488 -7.042 2.389 80 2HB ALA 10 2HB ALA 10 -8.821 -7.438 0.806 81 3HB ALA 10 3HB ALA 10 -7.997 -7.977 2.271 82 H GLN 11 H GLN 11 -7.775 -5.002 -0.522 83 HA GLN 11 HA GLN 11 -5.548 -6.376 -1.607 84 1HB GLN 11 1HB GLN 11 -7.447 -5.400 -2.937 85 2HB GLN 11 2HB GLN 11 -6.828 -3.802 -2.562 86 1HG GLN 11 1HG GLN 11 -6.125 -4.383 -4.759 87 2HG GLN 11 2HG GLN 11 -4.717 -4.383 -3.701 88 1HE2 GLN 11 1HE2 GLN 11 -5.787 -8.223 -4.128 89 2HE2 GLN 11 2HE2 GLN 11 -6.701 -7.077 -3.201 90 H ALA 12 H ALA 12 -6.083 -3.026 -0.642 91 HA ALA 12 HA ALA 12 -3.407 -2.193 -0.951 92 1HB ALA 12 1HB ALA 12 -5.868 -1.013 -0.233 93 2HB ALA 12 2HB ALA 12 -4.697 -0.617 1.026 94 3HB ALA 12 3HB ALA 12 -4.352 -0.217 -0.657 95 H GLU 13 H GLU 13 -5.251 -3.365 1.830 96 HA GLU 13 HA GLU 13 -3.389 -2.950 3.853 97 1HB GLU 13 1HB GLU 13 -5.689 -4.757 3.431 98 2HB GLU 13 2HB GLU 13 -4.535 -5.270 4.654 99 1HG GLU 13 1HG GLU 13 -5.881 -2.583 4.592 100 2HG GLU 13 2HG GLU 13 -6.426 -3.961 5.548 101 H ALA 14 H ALA 14 -3.749 -5.755 1.693 102 HA ALA 14 HA ALA 14 -1.725 -7.339 2.808 103 1HB ALA 14 1HB ALA 14 -3.534 -7.678 0.809 104 2HB ALA 14 2HB ALA 14 -2.029 -7.551 -0.103 105 3HB ALA 14 3HB ALA 14 -2.198 -8.779 1.151 106 H GLU 15 H GLU 15 -1.614 -5.046 0.095 107 HA GLU 15 HA GLU 15 1.141 -5.341 -0.448 108 1HB GLU 15 1HB GLU 15 -0.743 -3.035 -0.965 109 2HB GLU 15 2HB GLU 15 0.908 -3.102 -1.567 110 1HG GLU 15 1HG GLU 15 0.397 -5.056 -2.878 111 2HG GLU 15 2HG GLU 15 -1.230 -5.107 -2.204 112 H ASN 16 H ASN 16 -0.659 -3.010 1.516 113 HA ASN 16 HA ASN 16 1.387 -1.344 2.345 114 1HB ASN 16 1HB ASN 16 -1.131 -1.184 2.806 115 2HB ASN 16 2HB ASN 16 -0.844 -2.268 4.157 116 1HD2 ASN 16 1HD2 ASN 16 -0.424 1.599 4.684 117 2HD2 ASN 16 2HD2 ASN 16 -1.292 0.840 3.388 118 H TYR 17 H TYR 17 0.302 -4.382 3.774 119 HA TYR 17 HA TYR 17 2.050 -4.424 5.974 120 1HB TYR 17 1HB TYR 17 0.021 -5.921 5.510 121 2HB TYR 17 2HB TYR 17 1.092 -6.874 4.491 122 HD1 TYR 17 HD1 TYR 17 3.329 -7.669 5.684 123 HD2 TYR 17 HD2 TYR 17 -0.223 -6.513 7.723 124 HE1 TYR 17 HE1 TYR 17 4.061 -8.928 7.663 125 HE2 TYR 17 HE2 TYR 17 0.502 -7.771 9.707 126 HH TYR 17 HH TYR 17 2.069 -9.044 10.617 127 H GLN 18 H GLN 18 2.400 -5.606 2.661 128 HA GLN 18 HA GLN 18 4.961 -6.785 3.090 129 1HB GLN 18 1HB GLN 18 3.528 -5.998 0.556 130 2HB GLN 18 2HB GLN 18 5.085 -6.815 0.579 131 1HG GLN 18 1HG GLN 18 3.995 -8.637 1.912 132 2HG GLN 18 2HG GLN 18 2.451 -7.850 1.580 133 1HE2 GLN 18 1HE2 GLN 18 4.026 -10.350 -1.063 134 2HE2 GLN 18 2HE2 GLN 18 4.557 -10.164 0.580 135 H LEU 19 H LEU 19 3.872 -3.630 1.943 136 HA LEU 19 HA LEU 19 6.369 -2.659 1.065 137 1HB LEU 19 1HB LEU 19 4.227 -0.968 2.337 138 2HB LEU 19 2HB LEU 19 5.444 -0.461 1.190 139 HG LEU 19 HG LEU 19 2.974 -2.099 0.659 140 1HD1 LEU 19 1HD1 LEU 19 3.572 0.634 0.541 141 2HD1 LEU 19 2HD1 LEU 19 3.489 0.067 -1.128 142 3HD1 LEU 19 3HD1 LEU 19 2.122 -0.187 -0.041 143 1HD2 LEU 19 1HD2 LEU 19 5.029 -2.991 -0.553 144 2HD2 LEU 19 2HD2 LEU 19 3.650 -2.522 -1.547 145 3HD2 LEU 19 3HD2 LEU 19 5.046 -1.453 -1.416 146 H GLU 20 H GLU 20 4.755 -2.463 4.227 147 HA GLU 20 HA GLU 20 6.719 -0.955 5.542 148 1HB GLU 20 1HB GLU 20 4.747 -2.992 6.577 149 2HB GLU 20 2HB GLU 20 5.793 -2.060 7.639 150 1HG GLU 20 1HG GLU 20 3.894 -0.796 5.682 151 2HG GLU 20 2HG GLU 20 3.455 -1.185 7.342 152 H GLN 21 H GLN 21 6.372 -4.458 5.158 153 HA GLN 21 HA GLN 21 8.597 -5.190 6.731 154 1HB GLN 21 1HB GLN 21 7.242 -6.591 4.426 155 2HB GLN 21 2HB GLN 21 8.544 -7.314 5.358 156 1HG GLN 21 1HG GLN 21 7.170 -7.123 7.387 157 2HG GLN 21 2HG GLN 21 5.859 -6.456 6.414 158 1HE2 GLN 21 1HE2 GLN 21 6.226 -10.374 6.800 159 2HE2 GLN 21 2HE2 GLN 21 6.996 -9.188 7.806 160 H GLU 22 H GLU 22 8.229 -4.419 3.318 161 HA GLU 22 HA GLU 22 10.857 -5.056 2.511 162 1HB GLU 22 1HB GLU 22 8.774 -4.615 1.079 163 2HB GLU 22 2HB GLU 22 9.121 -2.907 1.298 164 1HG GLU 22 1HG GLU 22 9.981 -3.660 -0.810 165 2HG GLU 22 2HG GLU 22 11.317 -3.232 0.256 166 H VAL 23 H VAL 23 9.323 -2.045 3.576 167 HA VAL 23 HA VAL 23 11.545 -0.352 3.313 168 HB VAL 23 HB VAL 23 9.154 -0.215 5.159 169 1HG1 VAL 23 1HG1 VAL 23 11.454 1.052 5.750 170 2HG1 VAL 23 2HG1 VAL 23 10.727 2.237 4.665 171 3HG1 VAL 23 3HG1 VAL 23 9.860 1.712 6.112 172 1HG2 VAL 23 1HG2 VAL 23 9.628 0.437 2.408 173 2HG2 VAL 23 2HG2 VAL 23 8.126 0.512 3.327 174 3HG2 VAL 23 3HG2 VAL 23 9.215 1.899 3.305 175 H ALA 24 H ALA 24 10.368 -2.197 6.125 176 HA ALA 24 HA ALA 24 12.333 -1.391 7.943 177 1HB ALA 24 1HB ALA 24 10.184 -3.166 7.959 178 2HB ALA 24 2HB ALA 24 11.595 -4.144 8.361 179 3HB ALA 24 3HB ALA 24 11.208 -2.717 9.322 180 H GLN 25 H GLN 25 12.296 -4.017 5.592 181 HA GLN 25 HA GLN 25 14.688 -5.286 6.353 182 1HB GLN 25 1HB GLN 25 12.976 -6.228 4.794 183 2HB GLN 25 2HB GLN 25 13.519 -5.088 3.573 184 1HG GLN 25 1HG GLN 25 15.812 -6.109 3.819 185 2HG GLN 25 2HG GLN 25 15.042 -7.383 4.762 186 1HE2 GLN 25 1HE2 GLN 25 13.320 -7.280 1.120 187 2HE2 GLN 25 2HE2 GLN 25 13.161 -5.996 2.265 188 H LEU 26 H LEU 26 14.071 -2.891 3.787 189 HA LEU 26 HA LEU 26 16.744 -2.591 2.988 190 1HB LEU 26 1HB LEU 26 14.522 -0.564 2.821 191 2HB LEU 26 2HB LEU 26 15.999 -0.561 1.877 192 HG LEU 26 HG LEU 26 13.857 -2.680 1.743 193 1HD1 LEU 26 1HD1 LEU 26 14.029 -0.110 0.525 194 2HD1 LEU 26 2HD1 LEU 26 14.229 -1.345 -0.718 195 3HD1 LEU 26 3HD1 LEU 26 12.799 -1.356 0.313 196 1HD2 LEU 26 1HD2 LEU 26 16.605 -2.587 0.810 197 2HD2 LEU 26 2HD2 LEU 26 15.480 -3.945 0.883 198 3HD2 LEU 26 3HD2 LEU 26 15.456 -2.854 -0.502 199 H GLU 27 H GLU 27 14.821 -0.762 5.342 200 HA GLU 27 HA GLU 27 16.722 1.194 6.003 201 1HB GLU 27 1HB GLU 27 14.421 -0.068 7.451 202 2HB GLU 27 2HB GLU 27 15.508 0.996 8.332 203 1HG GLU 27 1HG GLU 27 14.223 1.874 5.777 204 2HG GLU 27 2HG GLU 27 13.374 1.980 7.320 205 H HIS 28 H HIS 28 16.217 -2.069 7.180 206 HA HIS 28 HA HIS 28 18.195 -1.992 9.221 207 1HB HIS 28 1HB HIS 28 16.364 -3.533 9.402 208 2HB HIS 28 2HB HIS 28 16.726 -4.240 7.836 209 HD1 HIS 28 HD1 HIS 28 19.058 -3.750 10.835 210 HD2 HIS 28 HD2 HIS 28 17.430 -6.729 8.430 211 HE1 HIS 28 HE1 HIS 28 20.101 -5.925 11.598 212 H GLU 29 H GLU 29 18.144 -3.268 5.900 213 HA GLU 29 HA GLU 29 20.784 -4.306 5.990 214 1HB GLU 29 1HB GLU 29 19.036 -3.570 3.645 215 2HB GLU 29 2HB GLU 29 20.577 -4.401 3.505 216 1HG GLU 29 1HG GLU 29 18.091 -5.404 4.864 217 2HG GLU 29 2HG GLU 29 18.806 -6.001 3.366 218 H CYS 30 H CYS 30 19.541 -1.140 5.483 219 HA CYS 30 HA CYS 30 21.838 -0.144 4.077 220 1HB CYS 30 1HB CYS 30 19.610 0.900 3.842 221 2HB CYS 30 2HB CYS 30 19.661 1.376 5.534 222 H GLY 31 H GLY 31 20.945 -0.625 7.379 223 1HA GLY 31 1HA GLY 31 22.819 -0.776 8.949 224 2HA GLY 31 2HA GLY 31 23.462 0.681 8.206 225 1HN NH2 32 1HN NH2 32 23.479 2.009 9.938 226 2HN NH2 32 2HN NH2 32 22.065 2.482 10.825 227 1H ACE 0 1H ACE 0 -17.820 -1.482 7.058 228 2H ACE 0 2H ACE 0 -19.197 -2.582 6.944 229 3H ACE 0 3H ACE 0 -19.132 -1.377 8.234 230 H GLU 1 H GLU 1 -18.665 0.940 7.193 231 HA GLU 1 HA GLU 1 -20.950 1.454 5.504 232 1HB GLU 1 1HB GLU 1 -20.503 2.946 7.372 233 2HB GLU 1 2HB GLU 1 -18.905 3.299 6.739 234 1HG GLU 1 1HG GLU 1 -20.430 5.130 6.325 235 2HG GLU 1 2HG GLU 1 -19.900 4.405 4.809 236 H VAL 2 H VAL 2 -20.950 1.941 3.415 237 HA VAL 2 HA VAL 2 -18.849 1.247 1.725 238 HB VAL 2 HB VAL 2 -21.245 3.018 1.214 239 1HG1 VAL 2 1HG1 VAL 2 -19.324 3.446 -0.371 240 2HG1 VAL 2 2HG1 VAL 2 -19.501 1.771 -0.900 241 3HG1 VAL 2 3HG1 VAL 2 -20.830 2.909 -1.119 242 1HG2 VAL 2 1HG2 VAL 2 -21.632 0.623 1.796 243 2HG2 VAL 2 2HG2 VAL 2 -22.223 1.088 0.201 244 3HG2 VAL 2 3HG2 VAL 2 -20.719 0.179 0.354 245 H GLN 3 H GLN 3 -20.006 4.527 2.527 246 HA GLN 3 HA GLN 3 -18.010 5.957 1.198 247 1HB GLN 3 1HB GLN 3 -20.057 6.978 2.062 248 2HB GLN 3 2HB GLN 3 -19.527 6.676 3.712 249 1HG GLN 3 1HG GLN 3 -17.570 8.152 3.274 250 2HG GLN 3 2HG GLN 3 -18.289 8.549 1.714 251 1HE2 GLN 3 1HE2 GLN 3 -21.101 9.679 4.223 252 2HE2 GLN 3 2HE2 GLN 3 -20.835 8.061 3.663 253 H ALA 4 H ALA 4 -18.128 4.642 4.456 254 HA ALA 4 HA ALA 4 -15.771 5.755 5.483 255 1HB ALA 4 1HB ALA 4 -17.308 3.261 6.140 256 2HB ALA 4 2HB ALA 4 -15.853 3.728 7.020 257 3HB ALA 4 3HB ALA 4 -17.262 4.790 7.019 258 H LEU 5 H LEU 5 -16.359 2.656 3.846 259 HA LEU 5 HA LEU 5 -13.697 1.737 4.012 260 1HB LEU 5 1HB LEU 5 -15.912 1.025 2.103 261 2HB LEU 5 2HB LEU 5 -14.374 0.183 2.169 262 HG LEU 5 HG LEU 5 -16.379 0.353 4.418 263 1HD1 LEU 5 1HD1 LEU 5 -16.849 -1.090 2.319 264 2HD1 LEU 5 2HD1 LEU 5 -15.587 -2.137 2.970 265 3HD1 LEU 5 3HD1 LEU 5 -17.034 -1.806 3.921 266 1HD2 LEU 5 1HD2 LEU 5 -13.906 0.211 5.014 267 2HD2 LEU 5 2HD2 LEU 5 -14.963 -1.040 5.673 268 3HD2 LEU 5 3HD2 LEU 5 -13.942 -1.393 4.279 269 H LYS 6 H LYS 6 -15.345 3.806 1.707 270 HA LYS 6 HA LYS 6 -13.394 3.669 -0.336 271 1HB LYS 6 1HB LYS 6 -15.301 5.910 0.380 272 2HB LYS 6 2HB LYS 6 -14.379 5.814 -1.114 273 1HG LYS 6 1HG LYS 6 -15.539 3.757 -1.716 274 2HG LYS 6 2HG LYS 6 -16.449 3.823 -0.207 275 1HD LYS 6 1HD LYS 6 -17.872 4.675 -1.903 276 2HD LYS 6 2HD LYS 6 -17.322 6.062 -0.961 277 1HE LYS 6 1HE LYS 6 -15.728 6.649 -2.643 278 2HE LYS 6 2HE LYS 6 -16.048 5.162 -3.535 279 1HZ LYS 6 1HZ LYS 6 -18.032 7.326 -3.080 280 2HZ LYS 6 2HZ LYS 6 -17.150 7.102 -4.511 281 3HZ LYS 6 3HZ LYS 6 -18.267 5.928 -4.000 282 H LYS 7 H LYS 7 -13.795 5.770 2.476 283 HA LYS 7 HA LYS 7 -11.510 7.372 1.912 284 1HB LYS 7 1HB LYS 7 -13.360 7.039 4.210 285 2HB LYS 7 2HB LYS 7 -11.776 7.722 4.554 286 1HG LYS 7 1HG LYS 7 -13.406 9.470 4.154 287 2HG LYS 7 2HG LYS 7 -12.167 9.471 2.898 288 1HD LYS 7 1HD LYS 7 -13.777 8.081 1.507 289 2HD LYS 7 2HD LYS 7 -15.002 8.482 2.716 290 1HE LYS 7 1HE LYS 7 -14.636 10.865 2.312 291 2HE LYS 7 2HE LYS 7 -13.409 10.472 1.105 292 1HZ LYS 7 1HZ LYS 7 -16.148 9.416 0.837 293 2HZ LYS 7 2HZ LYS 7 -15.797 10.996 0.351 294 3HZ LYS 7 3HZ LYS 7 -14.987 9.687 -0.366 295 H ARG 8 H ARG 8 -12.069 4.360 3.578 296 HA ARG 8 HA ARG 8 -9.575 4.125 4.903 297 1HB ARG 8 1HB ARG 8 -11.447 2.674 5.480 298 2HB ARG 8 2HB ARG 8 -11.475 2.014 3.853 299 1HG ARG 8 1HG ARG 8 -10.262 0.362 4.711 300 2HG ARG 8 2HG ARG 8 -8.912 1.494 4.628 301 1HD ARG 8 1HD ARG 8 -9.224 2.119 6.919 302 2HD ARG 8 2HD ARG 8 -10.731 1.207 7.012 303 HE ARG 8 HE ARG 8 -9.538 -0.743 7.242 304 1HH1 ARG 8 1HH1 ARG 8 -7.338 1.912 6.566 305 2HH1 ARG 8 2HH1 ARG 8 -5.911 0.920 6.706 306 1HH2 ARG 8 1HH2 ARG 8 -7.665 -2.036 7.395 307 2HH2 ARG 8 2HH2 ARG 8 -6.095 -1.323 7.148 308 H VAL 9 H VAL 9 -10.792 3.081 1.756 309 HA VAL 9 HA VAL 9 -8.489 1.822 0.784 310 HB VAL 9 HB VAL 9 -10.676 3.295 -0.699 311 1HG1 VAL 9 1HG1 VAL 9 -8.469 1.555 -1.777 312 2HG1 VAL 9 2HG1 VAL 9 -9.906 2.012 -2.691 313 3HG1 VAL 9 3HG1 VAL 9 -8.775 3.251 -2.149 314 1HG2 VAL 9 1HG2 VAL 9 -10.405 0.616 0.429 315 2HG2 VAL 9 2HG2 VAL 9 -11.849 1.504 -0.059 316 3HG2 VAL 9 3HG2 VAL 9 -10.906 0.625 -1.263 317 H GLN 10 H GLN 10 -9.605 5.164 0.483 318 HA GLN 10 HA GLN 10 -7.489 6.160 -1.061 319 1HB GLN 10 1HB GLN 10 -9.317 7.523 0.917 320 2HB GLN 10 2HB GLN 10 -8.203 8.385 -0.137 321 1HG GLN 10 1HG GLN 10 -10.455 6.606 -1.042 322 2HG GLN 10 2HG GLN 10 -10.467 8.368 -1.029 323 1HE2 GLN 10 1HE2 GLN 10 -9.128 6.479 -4.210 324 2HE2 GLN 10 2HE2 GLN 10 -10.147 5.813 -2.980 325 H ALA 11 H ALA 11 -7.907 5.980 2.461 326 HA ALA 11 HA ALA 11 -5.545 7.364 3.149 327 1HB ALA 11 1HB ALA 11 -7.562 5.784 4.521 328 2HB ALA 11 2HB ALA 11 -5.948 5.548 5.193 329 3HB ALA 11 3HB ALA 11 -6.635 7.170 5.093 330 H LEU 12 H LEU 12 -6.249 3.956 2.562 331 HA LEU 12 HA LEU 12 -3.693 2.969 3.239 332 1HB LEU 12 1HB LEU 12 -5.898 1.905 1.500 333 2HB LEU 12 2HB LEU 12 -4.380 1.056 1.670 334 HG LEU 12 HG LEU 12 -6.010 1.803 4.081 335 1HD1 LEU 12 1HD1 LEU 12 -6.278 -0.650 2.343 336 2HD1 LEU 12 2HD1 LEU 12 -6.901 -0.523 3.987 337 3HD1 LEU 12 3HD1 LEU 12 -7.532 0.532 2.723 338 1HD2 LEU 12 1HD2 LEU 12 -3.614 1.095 4.266 339 2HD2 LEU 12 2HD2 LEU 12 -4.753 0.048 5.116 340 3HD2 LEU 12 3HD2 LEU 12 -4.081 -0.456 3.566 341 H LYS 13 H LYS 13 -5.143 3.725 0.064 342 HA LYS 13 HA LYS 13 -2.885 3.195 -1.489 343 1HB LYS 13 1HB LYS 13 -5.352 4.791 -1.847 344 2HB LYS 13 2HB LYS 13 -4.010 5.203 -2.908 345 1HG LYS 13 1HG LYS 13 -5.495 3.573 -3.942 346 2HG LYS 13 2HG LYS 13 -3.884 2.906 -3.686 347 1HD LYS 13 1HD LYS 13 -4.754 1.863 -1.574 348 2HD LYS 13 2HD LYS 13 -6.368 2.381 -2.063 349 1HE LYS 13 1HE LYS 13 -4.552 0.543 -3.622 350 2HE LYS 13 2HE LYS 13 -5.941 0.044 -2.663 351 1HZ LYS 13 1HZ LYS 13 -6.925 1.946 -4.383 352 2HZ LYS 13 2HZ LYS 13 -5.850 1.041 -5.333 353 3HZ LYS 13 3HZ LYS 13 -7.120 0.260 -4.515 354 H ALA 14 H ALA 14 -3.757 6.113 0.288 355 HA ALA 14 HA ALA 14 -1.695 7.757 -0.764 356 1HB ALA 14 1HB ALA 14 -3.803 8.095 1.018 357 2HB ALA 14 2HB ALA 14 -2.357 8.394 1.981 358 3HB ALA 14 3HB ALA 14 -2.644 9.324 0.510 359 H ARG 15 H ARG 15 -1.895 5.678 2.083 360 HA ARG 15 HA ARG 15 0.744 6.245 3.021 361 1HB ARG 15 1HB ARG 15 -0.905 5.412 4.574 362 2HB ARG 15 2HB ARG 15 -1.186 3.986 3.588 363 1HG ARG 15 1HG ARG 15 0.112 3.336 5.472 364 2HG ARG 15 2HG ARG 15 1.151 3.275 4.048 365 1HD ARG 15 1HD ARG 15 1.991 5.553 4.670 366 2HD ARG 15 2HD ARG 15 1.090 5.404 6.179 367 HE ARG 15 HE ARG 15 2.770 3.157 5.795 368 1HH1 ARG 15 1HH1 ARG 15 2.841 6.544 6.695 369 2HH1 ARG 15 2HH1 ARG 15 4.323 6.409 7.595 370 1HH2 ARG 15 1HH2 ARG 15 4.739 2.968 6.946 371 2HH2 ARG 15 2HH2 ARG 15 5.408 4.365 7.746 372 H ASN 16 H ASN 16 -0.736 3.729 1.065 373 HA ASN 16 HA ASN 16 1.468 2.034 0.744 374 1HB ASN 16 1HB ASN 16 -1.068 2.544 -0.765 375 2HB ASN 16 2HB ASN 16 0.156 1.526 -1.492 376 1HD2 ASN 16 1HD2 ASN 16 -1.003 -1.248 0.185 377 2HD2 ASN 16 2HD2 ASN 16 -0.329 -0.526 -1.241 378 H TYR 17 H TYR 17 0.426 4.921 -0.951 379 HA TYR 17 HA TYR 17 2.194 4.766 -3.141 380 1HB TYR 17 1HB TYR 17 0.190 6.303 -2.890 381 2HB TYR 17 2HB TYR 17 1.191 7.308 -1.850 382 HD1 TYR 17 HD1 TYR 17 1.437 5.686 -5.215 383 HD2 TYR 17 HD2 TYR 17 2.164 9.139 -2.837 384 HE1 TYR 17 HE1 TYR 17 2.314 6.854 -7.191 385 HE2 TYR 17 HE2 TYR 17 3.041 10.315 -4.809 386 HH TYR 17 HH TYR 17 4.103 9.674 -7.013 387 H ALA 18 H ALA 18 2.424 6.470 -0.031 388 HA ALA 18 HA ALA 18 5.016 7.516 -0.419 389 1HB ALA 18 1HB ALA 18 3.102 7.432 1.711 390 2HB ALA 18 2HB ALA 18 4.713 7.070 2.331 391 3HB ALA 18 3HB ALA 18 4.427 8.564 1.440 392 H ALA 19 H ALA 19 3.887 4.510 1.083 393 HA ALA 19 HA ALA 19 6.440 3.627 1.925 394 1HB ALA 19 1HB ALA 19 3.805 2.735 2.185 395 2HB ALA 19 2HB ALA 19 4.662 1.436 1.354 396 3HB ALA 19 3HB ALA 19 5.248 2.027 2.909 397 H LYS 20 H LYS 20 4.587 3.191 -1.041 398 HA LYS 20 HA LYS 20 6.172 1.226 -2.262 399 1HB LYS 20 1HB LYS 20 3.941 2.771 -2.924 400 2HB LYS 20 2HB LYS 20 5.144 3.173 -4.141 401 1HG LYS 20 1HG LYS 20 5.299 0.946 -4.871 402 2HG LYS 20 2HG LYS 20 4.435 0.342 -3.453 403 1HD LYS 20 1HD LYS 20 2.427 1.543 -4.189 404 2HD LYS 20 2HD LYS 20 3.296 2.085 -5.627 405 1HE LYS 20 1HE LYS 20 2.918 -0.816 -4.909 406 2HE LYS 20 2HE LYS 20 1.807 0.075 -5.948 407 1HZ LYS 20 1HZ LYS 20 4.014 0.627 -7.224 408 2HZ LYS 20 2HZ LYS 20 4.557 -0.799 -6.482 409 3HZ LYS 20 3HZ LYS 20 3.200 -0.837 -7.492 410 H GLN 21 H GLN 21 6.268 4.774 -2.611 411 HA GLN 21 HA GLN 21 8.613 4.726 -4.215 412 1HB GLN 21 1HB GLN 21 8.669 7.153 -3.880 413 2HB GLN 21 2HB GLN 21 7.066 6.596 -4.337 414 1HG GLN 21 1HG GLN 21 6.637 6.594 -1.772 415 2HG GLN 21 2HG GLN 21 8.031 7.676 -1.736 416 1HE2 GLN 21 1HE2 GLN 21 5.145 9.102 -4.197 417 2HE2 GLN 21 2HE2 GLN 21 5.842 7.535 -4.438 418 H LYS 22 H LYS 22 7.989 4.672 -0.819 419 HA LYS 22 HA LYS 22 10.518 5.513 0.135 420 1HB LYS 22 1HB LYS 22 8.130 4.295 1.232 421 2HB LYS 22 2HB LYS 22 9.564 3.512 1.875 422 1HG LYS 22 1HG LYS 22 10.388 5.873 2.409 423 2HG LYS 22 2HG LYS 22 8.716 6.374 2.134 424 1HD LYS 22 1HD LYS 22 7.921 5.175 3.944 425 2HD LYS 22 2HD LYS 22 9.288 4.059 3.938 426 1HE LYS 22 1HE LYS 22 9.478 5.483 5.855 427 2HE LYS 22 2HE LYS 22 10.737 5.922 4.705 428 1HZ LYS 22 1HZ LYS 22 8.155 7.357 4.994 429 2HZ LYS 22 2HZ LYS 22 9.611 7.833 5.725 430 3HZ LYS 22 3HZ LYS 22 9.477 7.821 4.032 431 H VAL 23 H VAL 23 9.139 2.366 -0.698 432 HA VAL 23 HA VAL 23 11.302 0.718 -0.079 433 HB VAL 23 HB VAL 23 9.215 0.446 -2.258 434 1HG1 VAL 23 1HG1 VAL 23 11.388 -0.900 -2.536 435 2HG1 VAL 23 2HG1 VAL 23 10.816 -1.831 -1.151 436 3HG1 VAL 23 3HG1 VAL 23 9.853 -1.764 -2.625 437 1HG2 VAL 23 1HG2 VAL 23 9.213 -0.030 0.613 438 2HG2 VAL 23 2HG2 VAL 23 7.863 0.082 -0.517 439 3HG2 VAL 23 3HG2 VAL 23 8.720 -1.446 -0.313 440 H GLN 24 H GLN 24 10.485 2.342 -3.138 441 HA GLN 24 HA GLN 24 12.780 1.397 -4.511 442 1HB GLN 24 1HB GLN 24 11.037 3.779 -5.152 443 2HB GLN 24 2HB GLN 24 12.159 2.990 -6.254 444 1HG GLN 24 1HG GLN 24 10.829 0.910 -6.050 445 2HG GLN 24 2HG GLN 24 9.670 1.789 -5.056 446 1HE2 GLN 24 1HE2 GLN 24 9.128 1.746 -8.922 447 2HE2 GLN 24 2HE2 GLN 24 9.986 0.574 -7.973 448 H ALA 25 H ALA 25 12.137 4.250 -2.578 449 HA ALA 25 HA ALA 25 14.491 5.677 -3.322 450 1HB ALA 25 1HB ALA 25 12.400 6.599 -2.166 451 2HB ALA 25 2HB ALA 25 13.096 5.964 -0.675 452 3HB ALA 25 3HB ALA 25 13.965 7.186 -1.603 453 H LEU 26 H LEU 26 13.652 3.482 -0.689 454 HA LEU 26 HA LEU 26 16.135 3.613 0.657 455 1HB LEU 26 1HB LEU 26 14.059 1.416 0.587 456 2HB LEU 26 2HB LEU 26 15.429 1.444 1.678 457 HG LEU 26 HG LEU 26 13.228 3.507 1.626 458 1HD1 LEU 26 1HD1 LEU 26 12.938 0.981 2.476 459 2HD1 LEU 26 2HD1 LEU 26 13.621 1.711 3.927 460 3HD1 LEU 26 3HD1 LEU 26 12.134 2.358 3.231 461 1HD2 LEU 26 1HD2 LEU 26 15.554 4.196 2.389 462 2HD2 LEU 26 2HD2 LEU 26 14.233 4.444 3.531 463 3HD2 LEU 26 3HD2 LEU 26 15.327 3.075 3.733 464 H ARG 27 H ARG 27 14.880 1.426 -1.855 465 HA ARG 27 HA ARG 27 17.157 -0.240 -1.939 466 1HB ARG 27 1HB ARG 27 14.834 0.266 -3.733 467 2HB ARG 27 2HB ARG 27 16.206 -0.640 -4.362 468 1HG ARG 27 1HG ARG 27 15.914 -2.377 -2.849 469 2HG ARG 27 2HG ARG 27 14.955 -1.387 -1.753 470 1HD ARG 27 1HD ARG 27 13.087 -1.426 -3.256 471 2HD ARG 27 2HD ARG 27 14.049 -2.230 -4.495 472 HE ARG 27 HE ARG 27 12.762 -3.449 -2.235 473 1HH1 ARG 27 1HH1 ARG 27 15.308 -3.791 -4.615 474 2HH1 ARG 27 2HH1 ARG 27 15.596 -5.475 -4.257 475 1HH2 ARG 27 1HH2 ARG 27 13.127 -5.667 -1.756 476 2HH2 ARG 27 2HH2 ARG 27 14.341 -6.534 -2.655 477 H HIS 28 H HIS 28 16.520 2.891 -3.178 478 HA HIS 28 HA HIS 28 18.566 2.869 -5.193 479 1HB HIS 28 1HB HIS 28 16.618 4.397 -5.320 480 2HB HIS 28 2HB HIS 28 17.166 5.191 -3.849 481 HD1 HIS 28 HD1 HIS 28 18.618 4.515 -7.336 482 HD2 HIS 28 HD2 HIS 28 18.576 7.400 -4.342 483 HE1 HIS 28 HE1 HIS 28 19.968 6.469 -8.208 484 H LYS 29 H LYS 29 18.186 4.157 -1.925 485 HA LYS 29 HA LYS 29 20.829 5.196 -1.722 486 1HB LYS 29 1HB LYS 29 18.953 6.054 -0.377 487 2HB LYS 29 2HB LYS 29 18.835 4.505 0.443 488 1HG LYS 29 1HG LYS 29 21.121 4.825 1.315 489 2HG LYS 29 2HG LYS 29 21.149 6.424 0.565 490 1HD LYS 29 1HD LYS 29 19.283 7.137 1.925 491 2HD LYS 29 2HD LYS 29 19.129 5.517 2.616 492 1HE LYS 29 1HE LYS 29 20.279 6.969 4.170 493 2HE LYS 29 2HE LYS 29 21.385 5.736 3.568 494 1HZ LYS 29 1HZ LYS 29 22.075 7.499 1.884 495 2HZ LYS 29 2HZ LYS 29 21.291 8.612 2.889 496 3HZ LYS 29 3HZ LYS 29 22.597 7.706 3.484 497 H CYS 30 H CYS 30 19.256 2.307 -0.415 498 HA CYS 30 HA CYS 30 21.871 0.994 -0.257 499 1HB CYS 30 1HB CYS 30 19.900 1.167 2.032 500 2HB CYS 30 2HB CYS 30 21.299 0.101 2.004 501 H GLY 31 H GLY 31 20.871 0.000 -2.193 502 1HA GLY 31 1HA GLY 31 19.463 -2.434 -1.399 503 2HA GLY 31 2HA GLY 31 18.637 -1.394 -2.552 504 1HN NH2 32 1HN NH2 32 21.665 -3.126 -2.020 505 2HN NH2 32 2HN NH2 32 21.990 -3.437 -3.690 Start of MODEL 5 1 1H ACE 0 1H ACE 0 -17.608 -0.507 -7.503 2 2H ACE 0 2H ACE 0 -18.128 1.156 -7.217 3 3H ACE 0 3H ACE 0 -19.066 0.110 -8.287 4 H GLU 1 H GLU 1 -19.087 -2.217 -6.778 5 HA GLU 1 HA GLU 1 -21.051 -1.525 -4.766 6 1HB GLU 1 1HB GLU 1 -21.332 -3.421 -6.411 7 2HB GLU 1 2HB GLU 1 -20.057 -4.273 -5.549 8 1HG GLU 1 1HG GLU 1 -22.299 -5.014 -4.884 9 2HG GLU 1 2HG GLU 1 -21.402 -4.311 -3.539 10 H VAL 2 H VAL 2 -20.951 -2.617 -2.602 11 HA VAL 2 HA VAL 2 -18.706 -1.875 -1.161 12 HB VAL 2 HB VAL 2 -20.602 -4.090 -0.380 13 1HG1 VAL 2 1HG1 VAL 2 -18.424 -2.742 0.958 14 2HG1 VAL 2 2HG1 VAL 2 -19.940 -2.567 1.842 15 3HG1 VAL 2 3HG1 VAL 2 -19.331 -4.174 1.444 16 1HG2 VAL 2 1HG2 VAL 2 -21.339 -1.539 -1.065 17 2HG2 VAL 2 2HG2 VAL 2 -22.240 -2.616 0.004 18 3HG2 VAL 2 3HG2 VAL 2 -21.134 -1.429 0.685 19 H ALA 3 H ALA 3 -19.613 -5.167 -2.205 20 HA ALA 3 HA ALA 3 -17.391 -6.526 -1.217 21 1HB ALA 3 1HB ALA 3 -19.332 -7.040 -3.420 22 2HB ALA 3 2HB ALA 3 -17.916 -8.078 -3.265 23 3HB ALA 3 3HB ALA 3 -19.056 -7.938 -1.928 24 H GLN 4 H GLN 4 -17.824 -4.835 -4.276 25 HA GLN 4 HA GLN 4 -15.399 -5.625 -5.497 26 1HB GLN 4 1HB GLN 4 -16.921 -3.043 -5.854 27 2HB GLN 4 2HB GLN 4 -15.762 -3.726 -6.985 28 1HG GLN 4 1HG GLN 4 -18.393 -4.980 -6.232 29 2HG GLN 4 2HG GLN 4 -18.089 -4.048 -7.695 30 1HE2 GLN 4 1HE2 GLN 4 -17.032 -6.786 -9.467 31 2HE2 GLN 4 2HE2 GLN 4 -17.678 -5.176 -9.422 32 H LEU 5 H LEU 5 -16.302 -2.849 -3.513 33 HA LEU 5 HA LEU 5 -13.778 -1.581 -3.645 34 1HB LEU 5 1HB LEU 5 -16.099 -1.389 -1.751 35 2HB LEU 5 2HB LEU 5 -14.655 -0.409 -1.549 36 HG LEU 5 HG LEU 5 -16.421 -0.402 -4.000 37 1HD1 LEU 5 1HD1 LEU 5 -16.565 1.031 -1.453 38 2HD1 LEU 5 2HD1 LEU 5 -16.620 2.065 -2.883 39 3HD1 LEU 5 3HD1 LEU 5 -17.799 0.770 -2.687 40 1HD2 LEU 5 1HD2 LEU 5 -13.875 0.240 -4.063 41 2HD2 LEU 5 2HD2 LEU 5 -15.077 1.231 -4.890 42 3HD2 LEU 5 3HD2 LEU 5 -14.454 1.730 -3.319 43 H GLU 6 H GLU 6 -15.202 -3.961 -1.473 44 HA GLU 6 HA GLU 6 -13.179 -3.972 0.497 45 1HB GLU 6 1HB GLU 6 -15.182 -6.025 -0.424 46 2HB GLU 6 2HB GLU 6 -14.003 -6.401 0.823 47 1HG GLU 6 1HG GLU 6 -15.882 -4.068 1.019 48 2HG GLU 6 2HG GLU 6 -16.289 -5.683 1.600 49 H LYS 7 H LYS 7 -13.564 -5.810 -2.528 50 HA LYS 7 HA LYS 7 -11.182 -7.317 -2.105 51 1HB LYS 7 1HB LYS 7 -11.529 -8.234 -4.265 52 2HB LYS 7 2HB LYS 7 -13.101 -8.090 -3.486 53 1HG LYS 7 1HG LYS 7 -13.645 -6.188 -4.747 54 2HG LYS 7 2HG LYS 7 -11.988 -6.059 -5.327 55 1HD LYS 7 1HD LYS 7 -13.470 -6.998 -7.050 56 2HD LYS 7 2HD LYS 7 -12.254 -8.175 -6.545 57 1HE LYS 7 1HE LYS 7 -13.923 -9.167 -5.006 58 2HE LYS 7 2HE LYS 7 -15.126 -8.041 -5.631 59 1HZ LYS 7 1HZ LYS 7 -14.560 -9.046 -7.888 60 2HZ LYS 7 2HZ LYS 7 -13.826 -10.304 -7.014 61 3HZ LYS 7 3HZ LYS 7 -15.479 -9.983 -6.815 62 H GLU 8 H GLU 8 -11.904 -4.222 -3.408 63 HA GLU 8 HA GLU 8 -9.433 -3.904 -4.841 64 1HB GLU 8 1HB GLU 8 -11.344 -2.593 -5.527 65 2HB GLU 8 2HB GLU 8 -11.547 -1.948 -3.905 66 1HG GLU 8 1HG GLU 8 -10.593 -0.265 -5.276 67 2HG GLU 8 2HG GLU 8 -9.374 -0.805 -4.129 68 H VAL 9 H VAL 9 -10.714 -3.130 -1.663 69 HA VAL 9 HA VAL 9 -8.505 -1.626 -0.731 70 HB VAL 9 HB VAL 9 -10.623 -3.199 0.761 71 1HG1 VAL 9 1HG1 VAL 9 -8.178 -1.856 1.735 72 2HG1 VAL 9 2HG1 VAL 9 -9.662 -1.463 2.602 73 3HG1 VAL 9 3HG1 VAL 9 -9.135 -3.141 2.472 74 1HG2 VAL 9 1HG2 VAL 9 -11.355 -1.194 -0.494 75 2HG2 VAL 9 2HG2 VAL 9 -11.568 -1.024 1.249 76 3HG2 VAL 9 3HG2 VAL 9 -10.219 -0.223 0.443 77 H ALA 10 H ALA 10 -9.410 -5.036 -0.516 78 HA ALA 10 HA ALA 10 -7.173 -5.925 0.950 79 1HB ALA 10 1HB ALA 10 -9.255 -7.193 -0.731 80 2HB ALA 10 2HB ALA 10 -7.788 -8.125 -0.432 81 3HB ALA 10 3HB ALA 10 -8.760 -7.552 0.924 82 H GLN 11 H GLN 11 -7.674 -5.257 -2.432 83 HA GLN 11 HA GLN 11 -5.401 -6.549 -3.500 84 1HB GLN 11 1HB GLN 11 -7.391 -5.634 -4.786 85 2HB GLN 11 2HB GLN 11 -6.738 -4.030 -4.513 86 1HG GLN 11 1HG GLN 11 -6.159 -4.770 -6.726 87 2HG GLN 11 2HG GLN 11 -4.705 -4.649 -5.741 88 1HE2 GLN 11 1HE2 GLN 11 -5.551 -8.039 -7.613 89 2HE2 GLN 11 2HE2 GLN 11 -6.322 -6.516 -7.922 90 H ALA 12 H ALA 12 -6.062 -3.228 -2.528 91 HA ALA 12 HA ALA 12 -3.460 -2.238 -2.940 92 1HB ALA 12 1HB ALA 12 -5.779 -1.044 -2.513 93 2HB ALA 12 2HB ALA 12 -5.151 -0.992 -0.866 94 3HB ALA 12 3HB ALA 12 -4.237 -0.254 -2.181 95 H GLU 13 H GLU 13 -5.095 -3.536 -0.088 96 HA GLU 13 HA GLU 13 -3.120 -2.992 1.803 97 1HB GLU 13 1HB GLU 13 -5.225 -5.120 1.596 98 2HB GLU 13 2HB GLU 13 -4.116 -5.068 2.959 99 1HG GLU 13 1HG GLU 13 -4.891 -2.699 3.328 100 2HG GLU 13 2HG GLU 13 -6.153 -3.022 2.140 101 H ALA 14 H ALA 14 -3.538 -5.786 -0.347 102 HA ALA 14 HA ALA 14 -1.380 -7.305 0.666 103 1HB ALA 14 1HB ALA 14 -3.201 -7.436 -1.590 104 2HB ALA 14 2HB ALA 14 -1.573 -7.950 -2.032 105 3HB ALA 14 3HB ALA 14 -2.416 -8.741 -0.700 106 H GLU 15 H GLU 15 -1.639 -5.081 -2.080 107 HA GLU 15 HA GLU 15 0.987 -5.162 -2.985 108 1HB GLU 15 1HB GLU 15 -1.294 -3.931 -3.747 109 2HB GLU 15 2HB GLU 15 -0.451 -2.567 -3.027 110 1HG GLU 15 1HG GLU 15 1.458 -3.006 -4.513 111 2HG GLU 15 2HG GLU 15 0.531 -4.314 -5.248 112 H ASN 16 H ASN 16 -0.572 -2.918 -0.732 113 HA ASN 16 HA ASN 16 1.557 -1.281 -0.058 114 1HB ASN 16 1HB ASN 16 -0.883 -1.041 0.583 115 2HB ASN 16 2HB ASN 16 -0.606 -2.246 1.828 116 1HD2 ASN 16 1HD2 ASN 16 0.102 1.567 2.583 117 2HD2 ASN 16 2HD2 ASN 16 -0.809 0.959 1.232 118 H TYR 17 H TYR 17 0.494 -4.284 1.487 119 HA TYR 17 HA TYR 17 2.396 -4.362 3.528 120 1HB TYR 17 1HB TYR 17 0.343 -5.800 3.340 121 2HB TYR 17 2HB TYR 17 1.196 -6.763 2.138 122 HD1 TYR 17 HD1 TYR 17 2.115 -5.338 5.470 123 HD2 TYR 17 HD2 TYR 17 1.871 -8.793 3.007 124 HE1 TYR 17 HE1 TYR 17 3.112 -6.682 7.270 125 HE2 TYR 17 HE2 TYR 17 2.865 -10.146 4.803 126 HH TYR 17 HH TYR 17 4.552 -9.012 7.235 127 H GLN 18 H GLN 18 2.574 -5.466 0.181 128 HA GLN 18 HA GLN 18 5.090 -6.784 0.488 129 1HB GLN 18 1HB GLN 18 3.692 -5.767 -1.996 130 2HB GLN 18 2HB GLN 18 5.126 -6.787 -1.996 131 1HG GLN 18 1HG GLN 18 3.914 -8.578 -0.955 132 2HG GLN 18 2HG GLN 18 2.488 -7.557 -0.773 133 1HE2 GLN 18 1HE2 GLN 18 1.207 -8.382 -3.865 134 2HE2 GLN 18 2HE2 GLN 18 0.992 -7.750 -2.267 135 H LEU 19 H LEU 19 4.076 -3.538 -0.356 136 HA LEU 19 HA LEU 19 6.598 -2.589 -1.271 137 1HB LEU 19 1HB LEU 19 4.455 -0.941 0.059 138 2HB LEU 19 2HB LEU 19 5.667 -0.390 -1.076 139 HG LEU 19 HG LEU 19 3.281 -2.127 -1.675 140 1HD1 LEU 19 1HD1 LEU 19 3.202 0.463 -1.314 141 2HD1 LEU 19 2HD1 LEU 19 3.873 0.495 -2.945 142 3HD1 LEU 19 3HD1 LEU 19 2.324 -0.291 -2.646 143 1HD2 LEU 19 1HD2 LEU 19 5.610 -1.331 -3.391 144 2HD2 LEU 19 2HD2 LEU 19 4.940 -2.938 -3.120 145 3HD2 LEU 19 3HD2 LEU 19 4.038 -1.755 -4.071 146 H GLU 20 H GLU 20 4.928 -2.333 1.852 147 HA GLU 20 HA GLU 20 6.961 -0.913 3.152 148 1HB GLU 20 1HB GLU 20 4.789 -2.694 4.243 149 2HB GLU 20 2HB GLU 20 5.854 -1.723 5.258 150 1HG GLU 20 1HG GLU 20 5.091 0.270 3.873 151 2HG GLU 20 2HG GLU 20 3.826 -0.789 3.255 152 H GLN 21 H GLN 21 6.529 -4.384 2.690 153 HA GLN 21 HA GLN 21 8.501 -5.225 4.536 154 1HB GLN 21 1HB GLN 21 7.507 -6.495 1.982 155 2HB GLN 21 2HB GLN 21 8.660 -7.271 3.057 156 1HG GLN 21 1HG GLN 21 7.006 -7.217 4.855 157 2HG GLN 21 2HG GLN 21 5.854 -6.453 3.760 158 1HE2 GLN 21 1HE2 GLN 21 4.797 -9.414 2.338 159 2HE2 GLN 21 2HE2 GLN 21 4.614 -7.702 2.559 160 H GLU 22 H GLU 22 8.592 -4.298 1.149 161 HA GLU 22 HA GLU 22 11.331 -4.825 0.717 162 1HB GLU 22 1HB GLU 22 9.341 -3.093 -0.698 163 2HB GLU 22 2HB GLU 22 11.019 -3.221 -1.219 164 1HG GLU 22 1HG GLU 22 9.065 -5.487 -0.964 165 2HG GLU 22 2HG GLU 22 9.598 -4.727 -2.448 166 H VAL 23 H VAL 23 9.544 -1.833 1.405 167 HA VAL 23 HA VAL 23 11.703 -0.080 1.474 168 HB VAL 23 HB VAL 23 9.115 0.004 3.032 169 1HG1 VAL 23 1HG1 VAL 23 11.450 1.580 3.406 170 2HG1 VAL 23 2HG1 VAL 23 10.212 2.596 2.668 171 3HG1 VAL 23 3HG1 VAL 23 9.875 1.748 4.178 172 1HG2 VAL 23 1HG2 VAL 23 9.377 0.167 0.391 173 2HG2 VAL 23 2HG2 VAL 23 8.204 1.143 1.277 174 3HG2 VAL 23 3HG2 VAL 23 9.749 1.843 0.791 175 H ALA 24 H ALA 24 10.205 -1.853 4.180 176 HA ALA 24 HA ALA 24 11.910 -0.957 6.193 177 1HB ALA 24 1HB ALA 24 9.775 -2.678 6.058 178 2HB ALA 24 2HB ALA 24 11.106 -3.747 6.500 179 3HB ALA 24 3HB ALA 24 10.734 -2.342 7.501 180 H GLN 25 H GLN 25 12.170 -3.851 4.144 181 HA GLN 25 HA GLN 25 14.553 -4.836 5.254 182 1HB GLN 25 1HB GLN 25 12.951 -6.063 3.719 183 2HB GLN 25 2HB GLN 25 13.660 -5.165 2.388 184 1HG GLN 25 1HG GLN 25 14.714 -7.262 2.401 185 2HG GLN 25 2HG GLN 25 15.883 -6.123 3.068 186 1HE2 GLN 25 1HE2 GLN 25 14.968 -9.380 5.077 187 2HE2 GLN 25 2HE2 GLN 25 14.667 -9.102 3.391 188 H LEU 26 H LEU 26 13.977 -2.769 2.421 189 HA LEU 26 HA LEU 26 16.669 -2.536 1.657 190 1HB LEU 26 1HB LEU 26 14.369 -0.649 1.187 191 2HB LEU 26 2HB LEU 26 15.937 -0.499 0.424 192 HG LEU 26 HG LEU 26 14.024 -2.809 0.070 193 1HD1 LEU 26 1HD1 LEU 26 14.822 -0.578 -1.797 194 2HD1 LEU 26 2HD1 LEU 26 13.828 -1.969 -2.232 195 3HD1 LEU 26 3HD1 LEU 26 13.244 -0.802 -1.044 196 1HD2 LEU 26 1HD2 LEU 26 16.605 -3.171 -0.021 197 2HD2 LEU 26 2HD2 LEU 26 15.574 -3.850 -1.279 198 3HD2 LEU 26 3HD2 LEU 26 16.470 -2.361 -1.583 199 H GLU 27 H GLU 27 14.713 -0.463 3.788 200 HA GLU 27 HA GLU 27 16.848 1.401 4.158 201 1HB GLU 27 1HB GLU 27 14.479 0.810 5.977 202 2HB GLU 27 2HB GLU 27 15.503 2.232 6.058 203 1HG GLU 27 1HG GLU 27 14.312 1.816 3.434 204 2HG GLU 27 2HG GLU 27 13.127 2.024 4.720 205 H HIS 28 H HIS 28 15.613 -1.316 6.085 206 HA HIS 28 HA HIS 28 17.321 -1.134 8.257 207 1HB HIS 28 1HB HIS 28 15.411 -2.645 8.188 208 2HB HIS 28 2HB HIS 28 16.188 -3.613 6.944 209 HD1 HIS 28 HD1 HIS 28 17.316 -2.459 10.422 210 HD2 HIS 28 HD2 HIS 28 17.034 -5.859 8.052 211 HE1 HIS 28 HE1 HIS 28 18.268 -4.363 11.794 212 H GLU 29 H GLU 29 17.869 -2.821 5.170 213 HA GLU 29 HA GLU 29 20.585 -3.497 5.985 214 1HB GLU 29 1HB GLU 29 19.078 -4.107 3.439 215 2HB GLU 29 2HB GLU 29 20.689 -4.695 3.827 216 1HG GLU 29 1HG GLU 29 18.216 -5.291 5.431 217 2HG GLU 29 2HG GLU 29 18.908 -6.357 4.211 218 H CYS 30 H CYS 30 19.118 -0.854 4.544 219 HA CYS 30 HA CYS 30 21.704 0.008 3.456 220 1HB CYS 30 1HB CYS 30 19.134 -0.269 1.987 221 2HB CYS 30 2HB CYS 30 20.207 1.042 1.549 222 H GLY 31 H GLY 31 18.406 1.352 3.389 223 1HA GLY 31 1HA GLY 31 19.235 4.007 3.827 224 2HA GLY 31 2HA GLY 31 17.591 3.412 3.962 225 1HN NH2 32 1HN NH2 32 20.517 4.172 5.682 226 2HN NH2 32 2HN NH2 32 19.841 4.062 7.277 227 1H ACE 0 1H ACE 0 -18.378 0.037 6.942 228 2H ACE 0 2H ACE 0 -16.986 0.712 6.088 229 3H ACE 0 3H ACE 0 -17.293 -1.028 6.043 230 H GLU 1 H GLU 1 -18.982 2.024 5.334 231 HA GLU 1 HA GLU 1 -20.631 0.804 3.327 232 1HB GLU 1 1HB GLU 1 -21.122 3.325 2.823 233 2HB GLU 1 2HB GLU 1 -21.777 2.559 4.261 234 1HG GLU 1 1HG GLU 1 -19.175 4.017 4.368 235 2HG GLU 1 2HG GLU 1 -20.703 4.899 4.413 236 H VAL 2 H VAL 2 -20.828 2.121 1.182 237 HA VAL 2 HA VAL 2 -18.619 1.498 -0.401 238 HB VAL 2 HB VAL 2 -20.909 3.411 -0.914 239 1HG1 VAL 2 1HG1 VAL 2 -18.475 3.033 -2.431 240 2HG1 VAL 2 2HG1 VAL 2 -19.897 2.588 -3.373 241 3HG1 VAL 2 3HG1 VAL 2 -19.776 4.199 -2.665 242 1HG2 VAL 2 1HG2 VAL 2 -20.851 0.663 -0.776 243 2HG2 VAL 2 2HG2 VAL 2 -22.070 1.632 -1.606 244 3HG2 VAL 2 3HG2 VAL 2 -20.702 0.979 -2.505 245 H GLN 3 H GLN 3 -19.725 4.716 0.678 246 HA GLN 3 HA GLN 3 -17.537 6.155 -0.313 247 1HB GLN 3 1HB GLN 3 -19.623 7.207 0.454 248 2HB GLN 3 2HB GLN 3 -19.238 6.767 2.110 249 1HG GLN 3 1HG GLN 3 -17.295 8.207 2.075 250 2HG GLN 3 2HG GLN 3 -17.583 8.594 0.382 251 1HE2 GLN 3 1HE2 GLN 3 -19.456 11.345 1.219 252 2HE2 GLN 3 2HE2 GLN 3 -18.283 10.583 0.202 253 H ALA 4 H ALA 4 -18.007 4.420 2.708 254 HA ALA 4 HA ALA 4 -15.735 5.373 4.055 255 1HB ALA 4 1HB ALA 4 -17.792 3.666 4.651 256 2HB ALA 4 2HB ALA 4 -16.385 2.602 4.639 257 3HB ALA 4 3HB ALA 4 -16.411 4.021 5.688 258 H LEU 5 H LEU 5 -16.217 2.516 2.020 259 HA LEU 5 HA LEU 5 -13.539 1.586 2.234 260 1HB LEU 5 1HB LEU 5 -15.673 0.998 0.178 261 2HB LEU 5 2HB LEU 5 -14.151 0.135 0.313 262 HG LEU 5 HG LEU 5 -16.266 0.235 2.467 263 1HD1 LEU 5 1HD1 LEU 5 -15.756 -1.636 0.218 264 2HD1 LEU 5 2HD1 LEU 5 -16.274 -2.298 1.766 265 3HD1 LEU 5 3HD1 LEU 5 -17.279 -1.112 0.934 266 1HD2 LEU 5 1HD2 LEU 5 -13.502 -0.641 2.401 267 2HD2 LEU 5 2HD2 LEU 5 -14.587 -0.414 3.771 268 3HD2 LEU 5 3HD2 LEU 5 -14.606 -1.932 2.878 269 H LYS 6 H LYS 6 -15.124 3.889 0.114 270 HA LYS 6 HA LYS 6 -13.170 3.895 -1.934 271 1HB LYS 6 1HB LYS 6 -15.083 6.037 -0.981 272 2HB LYS 6 2HB LYS 6 -14.069 6.204 -2.409 273 1HG LYS 6 1HG LYS 6 -15.172 4.365 -3.475 274 2HG LYS 6 2HG LYS 6 -16.083 4.008 -2.009 275 1HD LYS 6 1HD LYS 6 -17.522 5.164 -3.528 276 2HD LYS 6 2HD LYS 6 -17.143 6.254 -2.195 277 1HE LYS 6 1HE LYS 6 -15.485 7.384 -3.562 278 2HE LYS 6 2HE LYS 6 -15.780 6.255 -4.885 279 1HZ LYS 6 1HZ LYS 6 -18.176 7.074 -4.742 280 2HZ LYS 6 2HZ LYS 6 -17.557 8.368 -3.839 281 3HZ LYS 6 3HZ LYS 6 -17.026 8.116 -5.430 282 H LYS 7 H LYS 7 -13.515 5.617 1.118 283 HA LYS 7 HA LYS 7 -11.208 7.263 0.773 284 1HB LYS 7 1HB LYS 7 -12.331 6.389 3.431 285 2HB LYS 7 2HB LYS 7 -11.461 7.867 3.058 286 1HG LYS 7 1HG LYS 7 -14.299 7.153 2.403 287 2HG LYS 7 2HG LYS 7 -13.691 8.516 3.343 288 1HD LYS 7 1HD LYS 7 -13.325 8.110 0.376 289 2HD LYS 7 2HD LYS 7 -14.490 9.203 1.128 290 1HE LYS 7 1HE LYS 7 -12.613 10.443 2.160 291 2HE LYS 7 2HE LYS 7 -11.483 9.380 1.323 292 1HZ LYS 7 1HZ LYS 7 -12.410 10.161 -0.791 293 2HZ LYS 7 2HZ LYS 7 -13.431 11.223 0.047 294 3HZ LYS 7 3HZ LYS 7 -11.751 11.433 0.114 295 H ARG 8 H ARG 8 -11.877 4.088 2.035 296 HA ARG 8 HA ARG 8 -9.416 3.536 3.289 297 1HB ARG 8 1HB ARG 8 -11.462 2.161 3.572 298 2HB ARG 8 2HB ARG 8 -11.323 1.630 1.902 299 1HG ARG 8 1HG ARG 8 -10.463 -0.115 3.203 300 2HG ARG 8 2HG ARG 8 -9.054 0.708 2.530 301 1HD ARG 8 1HD ARG 8 -8.408 0.490 4.717 302 2HD ARG 8 2HD ARG 8 -9.192 2.065 4.746 303 HE ARG 8 HE ARG 8 -11.093 0.069 5.331 304 1HH1 ARG 8 1HH1 ARG 8 -8.335 1.683 6.768 305 2HH1 ARG 8 2HH1 ARG 8 -8.861 1.412 8.401 306 1HH2 ARG 8 1HH2 ARG 8 -11.783 -0.294 7.465 307 2HH2 ARG 8 2HH2 ARG 8 -10.817 0.266 8.798 308 H VAL 9 H VAL 9 -10.617 3.053 0.011 309 HA VAL 9 HA VAL 9 -8.348 1.793 -1.072 310 HB VAL 9 HB VAL 9 -10.491 3.469 -2.392 311 1HG1 VAL 9 1HG1 VAL 9 -8.077 2.195 -3.517 312 2HG1 VAL 9 2HG1 VAL 9 -9.583 1.950 -4.402 313 3HG1 VAL 9 3HG1 VAL 9 -9.003 3.585 -4.084 314 1HG2 VAL 9 1HG2 VAL 9 -10.176 0.601 -1.728 315 2HG2 VAL 9 2HG2 VAL 9 -11.623 1.608 -1.756 316 3HG2 VAL 9 3HG2 VAL 9 -10.944 1.000 -3.265 317 H GLN 10 H GLN 10 -9.322 5.207 -0.948 318 HA GLN 10 HA GLN 10 -7.124 6.217 -2.394 319 1HB GLN 10 1HB GLN 10 -8.859 7.579 -0.328 320 2HB GLN 10 2HB GLN 10 -7.773 8.400 -1.443 321 1HG GLN 10 1HG GLN 10 -10.227 6.808 -2.129 322 2HG GLN 10 2HG GLN 10 -9.998 8.549 -2.291 323 1HE2 GLN 10 1HE2 GLN 10 -9.221 6.240 -5.353 324 2HE2 GLN 10 2HE2 GLN 10 -10.262 5.893 -4.017 325 H ALA 11 H ALA 11 -7.650 5.701 1.068 326 HA ALA 11 HA ALA 11 -5.316 6.958 1.998 327 1HB ALA 11 1HB ALA 11 -7.366 5.230 3.087 328 2HB ALA 11 2HB ALA 11 -5.773 4.835 3.734 329 3HB ALA 11 3HB ALA 11 -6.401 6.476 3.881 330 H LEU 12 H LEU 12 -5.975 3.651 0.970 331 HA LEU 12 HA LEU 12 -3.381 2.648 1.504 332 1HB LEU 12 1HB LEU 12 -5.624 1.692 -0.244 333 2HB LEU 12 2HB LEU 12 -4.095 0.847 -0.160 334 HG LEU 12 HG LEU 12 -5.724 1.414 2.301 335 1HD1 LEU 12 1HD1 LEU 12 -6.825 -0.008 0.355 336 2HD1 LEU 12 2HD1 LEU 12 -5.774 -1.262 1.013 337 3HD1 LEU 12 3HD1 LEU 12 -6.970 -0.482 2.048 338 1HD2 LEU 12 1HD2 LEU 12 -3.225 0.729 2.270 339 2HD2 LEU 12 2HD2 LEU 12 -4.336 -0.117 3.345 340 3HD2 LEU 12 3HD2 LEU 12 -3.841 -0.865 1.827 341 H LYS 13 H LYS 13 -4.965 3.744 -1.494 342 HA LYS 13 HA LYS 13 -2.838 3.347 -3.250 343 1HB LYS 13 1HB LYS 13 -5.283 4.966 -3.202 344 2HB LYS 13 2HB LYS 13 -4.005 5.666 -4.178 345 1HG LYS 13 1HG LYS 13 -5.528 4.267 -5.492 346 2HG LYS 13 2HG LYS 13 -3.869 3.665 -5.521 347 1HD LYS 13 1HD LYS 13 -4.438 1.968 -3.870 348 2HD LYS 13 2HD LYS 13 -6.082 2.604 -3.758 349 1HE LYS 13 1HE LYS 13 -6.556 1.976 -6.016 350 2HE LYS 13 2HE LYS 13 -4.868 1.557 -6.309 351 1HZ LYS 13 1HZ LYS 13 -6.236 0.147 -4.156 352 2HZ LYS 13 2HZ LYS 13 -6.681 -0.252 -5.744 353 3HZ LYS 13 3HZ LYS 13 -5.065 -0.413 -5.245 354 H ALA 14 H ALA 14 -3.519 6.134 -1.152 355 HA ALA 14 HA ALA 14 -1.419 7.771 -2.091 356 1HB ALA 14 1HB ALA 14 -3.418 7.944 -0.134 357 2HB ALA 14 2HB ALA 14 -1.892 8.179 0.717 358 3HB ALA 14 3HB ALA 14 -2.309 9.215 -0.649 359 H ARG 15 H ARG 15 -1.579 5.333 0.452 360 HA ARG 15 HA ARG 15 1.095 5.696 1.394 361 1HB ARG 15 1HB ARG 15 -0.911 3.451 1.644 362 2HB ARG 15 2HB ARG 15 0.682 3.379 2.382 363 1HG ARG 15 1HG ARG 15 -1.046 5.728 2.956 364 2HG ARG 15 2HG ARG 15 -1.419 4.186 3.728 365 1HD ARG 15 1HD ARG 15 1.273 5.538 3.805 366 2HD ARG 15 2HD ARG 15 0.064 5.640 5.081 367 HE ARG 15 HE ARG 15 1.823 3.440 4.528 368 1HH1 ARG 15 1HH1 ARG 15 -1.263 4.339 5.935 369 2HH1 ARG 15 2HH1 ARG 15 -1.358 2.924 6.938 370 1HH2 ARG 15 1HH2 ARG 15 1.696 1.577 5.849 371 2HH2 ARG 15 2HH2 ARG 15 0.325 1.367 6.907 372 H ASN 16 H ASN 16 -0.487 3.546 -0.869 373 HA ASN 16 HA ASN 16 1.670 1.878 -1.491 374 1HB ASN 16 1HB ASN 16 -0.913 2.635 -2.816 375 2HB ASN 16 2HB ASN 16 0.246 1.662 -3.700 376 1HD2 ASN 16 1HD2 ASN 16 -1.044 -1.209 -2.262 377 2HD2 ASN 16 2HD2 ASN 16 -0.539 -0.365 -3.680 378 H TYR 17 H TYR 17 0.458 4.830 -2.990 379 HA TYR 17 HA TYR 17 2.264 5.025 -5.114 380 1HB TYR 17 1HB TYR 17 0.187 6.372 -4.764 381 2HB TYR 17 2HB TYR 17 1.030 7.277 -3.518 382 HD1 TYR 17 HD1 TYR 17 1.750 6.238 -7.044 383 HD2 TYR 17 HD2 TYR 17 1.709 9.367 -4.166 384 HE1 TYR 17 HE1 TYR 17 2.574 7.810 -8.746 385 HE2 TYR 17 HE2 TYR 17 2.536 10.943 -5.860 386 HH TYR 17 HH TYR 17 2.721 11.233 -8.164 387 H ALA 18 H ALA 18 2.419 6.365 -1.839 388 HA ALA 18 HA ALA 18 4.914 7.661 -2.175 389 1HB ALA 18 1HB ALA 18 3.064 7.968 -0.363 390 2HB ALA 18 2HB ALA 18 3.988 6.745 0.511 391 3HB ALA 18 3HB ALA 18 4.755 8.263 0.038 392 H ALA 19 H ALA 19 4.036 4.445 -1.024 393 HA ALA 19 HA ALA 19 6.656 3.782 -0.115 394 1HB ALA 19 1HB ALA 19 4.067 2.571 -0.101 395 2HB ALA 19 2HB ALA 19 5.263 1.405 -0.668 396 3HB ALA 19 3HB ALA 19 5.478 2.202 0.891 397 H LYS 20 H LYS 20 4.860 3.070 -3.105 398 HA LYS 20 HA LYS 20 6.632 1.299 -4.293 399 1HB LYS 20 1HB LYS 20 4.791 3.365 -5.470 400 2HB LYS 20 2HB LYS 20 5.737 2.286 -6.485 401 1HG LYS 20 1HG LYS 20 4.639 0.376 -5.638 402 2HG LYS 20 2HG LYS 20 3.888 1.304 -4.339 403 1HD LYS 20 1HD LYS 20 2.640 2.591 -6.042 404 2HD LYS 20 2HD LYS 20 3.321 1.539 -7.288 405 1HE LYS 20 1HE LYS 20 2.286 -0.396 -6.262 406 2HE LYS 20 2HE LYS 20 1.676 0.606 -4.946 407 1HZ LYS 20 1HZ LYS 20 0.549 1.895 -6.885 408 2HZ LYS 20 2HZ LYS 20 0.754 0.444 -7.732 409 3HZ LYS 20 3HZ LYS 20 -0.142 0.462 -6.295 410 H GLN 21 H GLN 21 6.617 4.849 -4.631 411 HA GLN 21 HA GLN 21 8.933 4.921 -6.240 412 1HB GLN 21 1HB GLN 21 9.017 7.346 -5.594 413 2HB GLN 21 2HB GLN 21 7.491 6.814 -6.287 414 1HG GLN 21 1HG GLN 21 6.629 6.575 -3.947 415 2HG GLN 21 2HG GLN 21 8.111 7.362 -3.404 416 1HE2 GLN 21 1HE2 GLN 21 5.036 9.505 -4.765 417 2HE2 GLN 21 2HE2 GLN 21 4.990 7.788 -4.522 418 H LYS 22 H LYS 22 8.441 4.725 -2.803 419 HA LYS 22 HA LYS 22 11.091 5.495 -2.077 420 1HB LYS 22 1HB LYS 22 8.852 4.129 -0.634 421 2HB LYS 22 2HB LYS 22 10.466 4.112 0.059 422 1HG LYS 22 1HG LYS 22 10.250 6.722 -0.476 423 2HG LYS 22 2HG LYS 22 8.548 6.327 -0.227 424 1HD LYS 22 1HD LYS 22 9.516 7.014 1.870 425 2HD LYS 22 2HD LYS 22 9.156 5.286 1.945 426 1HE LYS 22 1HE LYS 22 11.497 4.778 1.466 427 2HE LYS 22 2HE LYS 22 11.857 6.500 1.362 428 1HZ LYS 22 1HZ LYS 22 10.676 5.358 3.808 429 2HZ LYS 22 2HZ LYS 22 12.350 5.261 3.534 430 3HZ LYS 22 3HZ LYS 22 11.586 6.777 3.623 431 H VAL 23 H VAL 23 9.448 2.389 -2.587 432 HA VAL 23 HA VAL 23 11.567 0.699 -1.922 433 HB VAL 23 HB VAL 23 9.554 0.230 -4.135 434 1HG1 VAL 23 1HG1 VAL 23 11.763 -1.203 -3.714 435 2HG1 VAL 23 2HG1 VAL 23 10.714 -1.976 -2.529 436 3HG1 VAL 23 3HG1 VAL 23 10.244 -1.935 -4.231 437 1HG2 VAL 23 1HG2 VAL 23 8.469 0.749 -1.988 438 2HG2 VAL 23 2HG2 VAL 23 8.198 -0.921 -2.487 439 3HG2 VAL 23 3HG2 VAL 23 9.376 -0.555 -1.224 440 H GLN 24 H GLN 24 10.686 2.064 -5.087 441 HA GLN 24 HA GLN 24 12.868 0.954 -6.481 442 1HB GLN 24 1HB GLN 24 11.251 3.430 -7.078 443 2HB GLN 24 2HB GLN 24 12.382 2.681 -8.196 444 1HG GLN 24 1HG GLN 24 9.897 1.409 -7.077 445 2HG GLN 24 2HG GLN 24 10.086 2.071 -8.698 446 1HE2 GLN 24 1HE2 GLN 24 11.276 -0.877 -10.003 447 2HE2 GLN 24 2HE2 GLN 24 10.519 0.665 -10.209 448 H ALA 25 H ALA 25 12.475 4.016 -4.786 449 HA ALA 25 HA ALA 25 14.951 5.161 -5.586 450 1HB ALA 25 1HB ALA 25 13.142 6.504 -4.605 451 2HB ALA 25 2HB ALA 25 13.359 5.676 -3.063 452 3HB ALA 25 3HB ALA 25 14.647 6.697 -3.704 453 H LEU 26 H LEU 26 14.007 3.208 -2.780 454 HA LEU 26 HA LEU 26 16.532 3.234 -1.530 455 1HB LEU 26 1HB LEU 26 14.387 1.108 -1.461 456 2HB LEU 26 2HB LEU 26 15.743 1.208 -0.356 457 HG LEU 26 HG LEU 26 13.562 3.281 -0.595 458 1HD1 LEU 26 1HD1 LEU 26 13.614 0.761 0.732 459 2HD1 LEU 26 2HD1 LEU 26 13.590 2.057 1.929 460 3HD1 LEU 26 3HD1 LEU 26 12.334 1.975 0.693 461 1HD2 LEU 26 1HD2 LEU 26 16.055 3.052 1.023 462 2HD2 LEU 26 2HD2 LEU 26 15.349 4.462 0.239 463 3HD2 LEU 26 3HD2 LEU 26 14.635 3.833 1.725 464 H ARG 27 H ARG 27 15.122 1.301 -4.089 465 HA ARG 27 HA ARG 27 17.066 -0.713 -4.261 466 1HB ARG 27 1HB ARG 27 14.913 0.301 -5.930 467 2HB ARG 27 2HB ARG 27 16.302 -0.163 -6.898 468 1HG ARG 27 1HG ARG 27 14.867 -2.034 -6.779 469 2HG ARG 27 2HG ARG 27 16.255 -2.386 -5.749 470 1HD ARG 27 1HD ARG 27 14.984 -1.831 -3.776 471 2HD ARG 27 2HD ARG 27 13.613 -1.324 -4.760 472 HE ARG 27 HE ARG 27 14.238 -3.973 -3.937 473 1HH1 ARG 27 1HH1 ARG 27 12.838 -2.168 -6.612 474 2HH1 ARG 27 2HH1 ARG 27 11.928 -3.525 -7.202 475 1HH2 ARG 27 1HH2 ARG 27 13.026 -5.722 -4.700 476 2HH2 ARG 27 2HH2 ARG 27 12.034 -5.536 -6.116 477 H HIS 28 H HIS 28 16.862 2.387 -6.103 478 HA HIS 28 HA HIS 28 19.366 2.114 -7.341 479 1HB HIS 28 1HB HIS 28 18.544 4.791 -6.617 480 2HB HIS 28 2HB HIS 28 19.073 4.160 -8.134 481 HD1 HIS 28 HD1 HIS 28 16.907 2.723 -9.388 482 HD2 HIS 28 HD2 HIS 28 16.260 5.632 -6.510 483 HE1 HIS 28 HE1 HIS 28 14.535 3.534 -9.763 484 H LYS 29 H LYS 29 18.223 4.033 -4.658 485 HA LYS 29 HA LYS 29 20.446 5.375 -4.011 486 1HB LYS 29 1HB LYS 29 18.186 5.668 -2.990 487 2HB LYS 29 2HB LYS 29 18.519 4.278 -1.964 488 1HG LYS 29 1HG LYS 29 20.409 5.463 -0.965 489 2HG LYS 29 2HG LYS 29 20.078 6.858 -1.995 490 1HD LYS 29 1HD LYS 29 17.816 6.999 -0.962 491 2HD LYS 29 2HD LYS 29 18.292 5.711 0.146 492 1HE LYS 29 1HE LYS 29 20.141 7.111 0.954 493 2HE LYS 29 2HE LYS 29 19.631 8.401 -0.133 494 1HZ LYS 29 1HZ LYS 29 17.399 8.190 1.084 495 2HZ LYS 29 2HZ LYS 29 18.279 7.378 2.282 496 3HZ LYS 29 3HZ LYS 29 18.674 8.977 1.876 497 H CYS 30 H CYS 30 19.810 2.037 -3.502 498 HA CYS 30 HA CYS 30 22.505 1.537 -2.676 499 1HB CYS 30 1HB CYS 30 21.554 2.243 -0.522 500 2HB CYS 30 2HB CYS 30 20.305 1.014 -0.665 501 H GLY 31 H GLY 31 19.510 -0.256 -1.918 502 1HA GLY 31 1HA GLY 31 18.632 -2.157 -2.910 503 2HA GLY 31 2HA GLY 31 19.865 -2.034 -4.159 504 1HN NH2 32 1HN NH2 32 19.261 -3.065 -0.857 505 2HN NH2 32 2HN NH2 32 20.582 -4.188 -0.764 Start of MODEL 6 1 1H ACE 0 1H ACE 0 -18.710 0.819 -6.837 2 2H ACE 0 2H ACE 0 -17.550 -0.514 -6.848 3 3H ACE 0 3H ACE 0 -17.342 0.827 -5.719 4 H GLU 1 H GLU 1 -18.288 -2.295 -5.911 5 HA GLU 1 HA GLU 1 -20.581 -2.246 -4.171 6 1HB GLU 1 1HB GLU 1 -20.116 -4.031 -5.884 7 2HB GLU 1 2HB GLU 1 -18.796 -4.583 -4.863 8 1HG GLU 1 1HG GLU 1 -20.625 -5.992 -4.415 9 2HG GLU 1 2HG GLU 1 -20.479 -4.907 -3.036 10 H VAL 2 H VAL 2 -20.632 -3.138 -2.023 11 HA VAL 2 HA VAL 2 -18.676 -2.140 -0.292 12 HB VAL 2 HB VAL 2 -20.609 -4.392 0.295 13 1HG1 VAL 2 1HG1 VAL 2 -18.572 -3.563 1.860 14 2HG1 VAL 2 2HG1 VAL 2 -19.856 -2.476 2.392 15 3HG1 VAL 2 3HG1 VAL 2 -20.088 -4.223 2.476 16 1HG2 VAL 2 1HG2 VAL 2 -21.042 -1.551 -0.154 17 2HG2 VAL 2 2HG2 VAL 2 -22.205 -2.874 -0.075 18 3HG2 VAL 2 3HG2 VAL 2 -21.643 -2.102 1.409 19 H ALA 3 H ALA 3 -19.304 -5.494 -1.314 20 HA ALA 3 HA ALA 3 -17.251 -6.752 0.062 21 1HB ALA 3 1HB ALA 3 -18.709 -7.381 -2.468 22 2HB ALA 3 2HB ALA 3 -17.351 -8.386 -1.958 23 3HB ALA 3 3HB ALA 3 -18.758 -8.207 -0.909 24 H GLN 4 H GLN 4 -17.198 -5.242 -3.136 25 HA GLN 4 HA GLN 4 -14.602 -5.936 -3.904 26 1HB GLN 4 1HB GLN 4 -16.142 -3.415 -4.523 27 2HB GLN 4 2HB GLN 4 -14.732 -3.987 -5.401 28 1HG GLN 4 1HG GLN 4 -17.334 -5.483 -5.191 29 2HG GLN 4 2HG GLN 4 -16.876 -4.445 -6.539 30 1HE2 GLN 4 1HE2 GLN 4 -15.238 -6.977 -8.193 31 2HE2 GLN 4 2HE2 GLN 4 -16.090 -5.469 -8.209 32 H LEU 5 H LEU 5 -15.797 -3.058 -2.221 33 HA LEU 5 HA LEU 5 -13.311 -1.799 -1.898 34 1HB LEU 5 1HB LEU 5 -15.931 -1.580 -0.463 35 2HB LEU 5 2HB LEU 5 -14.545 -0.603 -0.010 36 HG LEU 5 HG LEU 5 -15.798 -0.626 -2.755 37 1HD1 LEU 5 1HD1 LEU 5 -16.226 1.098 -0.350 38 2HD1 LEU 5 2HD1 LEU 5 -16.447 1.742 -1.977 39 3HD1 LEU 5 3HD1 LEU 5 -17.418 0.376 -1.431 40 1HD2 LEU 5 1HD2 LEU 5 -13.410 0.633 -1.572 41 2HD2 LEU 5 2HD2 LEU 5 -13.767 0.220 -3.251 42 3HD2 LEU 5 3HD2 LEU 5 -14.430 1.692 -2.545 43 H GLU 6 H GLU 6 -15.037 -4.162 0.085 44 HA GLU 6 HA GLU 6 -13.372 -4.023 2.363 45 1HB GLU 6 1HB GLU 6 -15.042 -6.255 1.205 46 2HB GLU 6 2HB GLU 6 -14.136 -6.443 2.698 47 1HG GLU 6 1HG GLU 6 -16.133 -4.240 2.316 48 2HG GLU 6 2HG GLU 6 -16.597 -5.845 2.879 49 H LYS 7 H LYS 7 -13.168 -5.812 -0.657 50 HA LYS 7 HA LYS 7 -10.870 -7.354 0.007 51 1HB LYS 7 1HB LYS 7 -11.845 -6.487 -2.724 52 2HB LYS 7 2HB LYS 7 -10.729 -7.801 -2.391 53 1HG LYS 7 1HG LYS 7 -12.410 -9.138 -1.451 54 2HG LYS 7 2HG LYS 7 -13.532 -7.781 -1.321 55 1HD LYS 7 1HD LYS 7 -13.499 -7.640 -3.827 56 2HD LYS 7 2HD LYS 7 -12.578 -9.145 -3.835 57 1HE LYS 7 1HE LYS 7 -14.402 -10.296 -2.711 58 2HE LYS 7 2HE LYS 7 -15.314 -8.790 -2.614 59 1HZ LYS 7 1HZ LYS 7 -15.089 -8.783 -5.157 60 2HZ LYS 7 2HZ LYS 7 -14.703 -10.423 -4.993 61 3HZ LYS 7 3HZ LYS 7 -16.205 -9.852 -4.459 62 H GLU 8 H GLU 8 -11.426 -4.240 -1.540 63 HA GLU 8 HA GLU 8 -8.754 -3.716 -2.291 64 1HB GLU 8 1HB GLU 8 -10.722 -2.551 -3.228 65 2HB GLU 8 2HB GLU 8 -11.003 -1.790 -1.670 66 1HG GLU 8 1HG GLU 8 -9.948 -0.230 -3.106 67 2HG GLU 8 2HG GLU 8 -8.796 -0.697 -1.859 68 H VAL 9 H VAL 9 -10.658 -2.970 0.596 69 HA VAL 9 HA VAL 9 -8.723 -1.375 1.890 70 HB VAL 9 HB VAL 9 -10.996 -3.040 3.001 71 1HG1 VAL 9 1HG1 VAL 9 -8.987 -1.312 4.412 72 2HG1 VAL 9 2HG1 VAL 9 -10.601 -1.573 5.071 73 3HG1 VAL 9 3HG1 VAL 9 -9.519 -2.943 4.816 74 1HG2 VAL 9 1HG2 VAL 9 -10.858 -0.498 1.756 75 2HG2 VAL 9 2HG2 VAL 9 -12.258 -1.285 2.485 76 3HG2 VAL 9 3HG2 VAL 9 -11.229 -0.235 3.460 77 H ALA 10 H ALA 10 -9.451 -4.831 1.997 78 HA ALA 10 HA ALA 10 -7.416 -5.514 3.845 79 1HB ALA 10 1HB ALA 10 -9.474 -6.890 3.048 80 2HB ALA 10 2HB ALA 10 -8.392 -7.432 1.766 81 3HB ALA 10 3HB ALA 10 -7.976 -7.727 3.455 82 H GLN 11 H GLN 11 -7.510 -4.968 0.429 83 HA GLN 11 HA GLN 11 -5.059 -6.191 -0.298 84 1HB GLN 11 1HB GLN 11 -6.867 -5.507 -1.896 85 2HB GLN 11 2HB GLN 11 -6.447 -3.832 -1.589 86 1HG GLN 11 1HG GLN 11 -5.385 -4.376 -3.600 87 2HG GLN 11 2HG GLN 11 -4.123 -4.396 -2.374 88 1HE2 GLN 11 1HE2 GLN 11 -4.555 -7.513 -4.713 89 2HE2 GLN 11 2HE2 GLN 11 -5.125 -5.905 -5.023 90 H ALA 12 H ALA 12 -6.018 -2.859 0.383 91 HA ALA 12 HA ALA 12 -3.465 -1.720 0.198 92 1HB ALA 12 1HB ALA 12 -5.771 -0.578 0.295 93 2HB ALA 12 2HB ALA 12 -5.541 -0.632 2.043 94 3HB ALA 12 3HB ALA 12 -4.384 0.229 1.028 95 H GLU 13 H GLU 13 -5.242 -3.092 2.910 96 HA GLU 13 HA GLU 13 -3.398 -2.465 4.948 97 1HB GLU 13 1HB GLU 13 -5.592 -4.458 4.588 98 2HB GLU 13 2HB GLU 13 -4.490 -4.671 5.943 99 1HG GLU 13 1HG GLU 13 -5.880 -2.068 5.445 100 2HG GLU 13 2HG GLU 13 -6.669 -3.380 6.319 101 H ALA 14 H ALA 14 -3.677 -5.163 2.697 102 HA ALA 14 HA ALA 14 -1.578 -6.739 3.772 103 1HB ALA 14 1HB ALA 14 -2.826 -6.651 1.025 104 2HB ALA 14 2HB ALA 14 -1.600 -7.825 1.501 105 3HB ALA 14 3HB ALA 14 -3.159 -7.795 2.325 106 H GLU 15 H GLU 15 -1.735 -4.361 1.124 107 HA GLU 15 HA GLU 15 0.947 -4.483 0.319 108 1HB GLU 15 1HB GLU 15 -0.821 -2.024 0.412 109 2HB GLU 15 2HB GLU 15 0.670 -2.177 -0.500 110 1HG GLU 15 1HG GLU 15 -0.306 -3.731 -1.993 111 2HG GLU 15 2HG GLU 15 -1.735 -3.889 -0.978 112 H ASN 16 H ASN 16 -0.670 -2.291 2.572 113 HA ASN 16 HA ASN 16 1.457 -0.827 3.497 114 1HB ASN 16 1HB ASN 16 -1.101 -0.721 4.011 115 2HB ASN 16 2HB ASN 16 -0.691 -1.746 5.380 116 1HD2 ASN 16 1HD2 ASN 16 -0.348 2.147 5.726 117 2HD2 ASN 16 2HD2 ASN 16 -1.296 1.306 4.543 118 H TYR 17 H TYR 17 0.331 -3.963 4.699 119 HA TYR 17 HA TYR 17 2.123 -4.200 6.857 120 1HB TYR 17 1HB TYR 17 0.181 -5.656 6.635 121 2HB TYR 17 2HB TYR 17 0.830 -6.335 5.147 122 HD1 TYR 17 HD1 TYR 17 1.974 -5.821 8.681 123 HD2 TYR 17 HD2 TYR 17 1.773 -8.427 5.320 124 HE1 TYR 17 HE1 TYR 17 3.108 -7.574 9.975 125 HE2 TYR 17 HE2 TYR 17 2.908 -10.184 6.609 126 HH TYR 17 HH TYR 17 3.161 -10.218 9.850 127 H GLN 18 H GLN 18 2.359 -5.146 3.467 128 HA GLN 18 HA GLN 18 4.917 -6.392 3.750 129 1HB GLN 18 1HB GLN 18 3.415 -5.454 1.305 130 2HB GLN 18 2HB GLN 18 4.932 -6.338 1.248 131 1HG GLN 18 1HG GLN 18 3.843 -8.207 2.435 132 2HG GLN 18 2HG GLN 18 2.318 -7.323 2.364 133 1HE2 GLN 18 1HE2 GLN 18 3.334 -9.652 -0.649 134 2HE2 GLN 18 2HE2 GLN 18 3.988 -9.714 0.960 135 H LEU 19 H LEU 19 3.802 -3.171 2.872 136 HA LEU 19 HA LEU 19 6.218 -2.212 1.811 137 1HB LEU 19 1HB LEU 19 4.208 -0.569 3.345 138 2HB LEU 19 2HB LEU 19 5.356 0.007 2.153 139 HG LEU 19 HG LEU 19 2.871 -1.629 1.695 140 1HD1 LEU 19 1HD1 LEU 19 2.941 0.947 1.955 141 2HD1 LEU 19 2HD1 LEU 19 3.610 0.908 0.323 142 3HD1 LEU 19 3HD1 LEU 19 2.018 0.217 0.642 143 1HD2 LEU 19 1HD2 LEU 19 5.070 -2.184 0.299 144 2HD2 LEU 19 2HD2 LEU 19 3.462 -2.168 -0.421 145 3HD2 LEU 19 3HD2 LEU 19 4.521 -0.771 -0.608 146 H GLU 20 H GLU 20 4.905 -1.884 5.120 147 HA GLU 20 HA GLU 20 7.150 -0.583 6.198 148 1HB GLU 20 1HB GLU 20 5.075 -2.344 7.511 149 2HB GLU 20 2HB GLU 20 6.299 -1.457 8.410 150 1HG GLU 20 1HG GLU 20 4.275 -0.176 6.589 151 2HG GLU 20 2HG GLU 20 4.073 -0.357 8.330 152 H GLN 21 H GLN 21 6.341 -3.981 5.892 153 HA GLN 21 HA GLN 21 8.515 -5.031 7.342 154 1HB GLN 21 1HB GLN 21 6.568 -6.365 6.855 155 2HB GLN 21 2HB GLN 21 6.823 -6.187 5.126 156 1HG GLN 21 1HG GLN 21 8.755 -7.572 5.193 157 2HG GLN 21 2HG GLN 21 8.745 -7.591 6.959 158 1HE2 GLN 21 1HE2 GLN 21 6.584 -10.245 4.883 159 2HE2 GLN 21 2HE2 GLN 21 7.730 -9.152 4.168 160 H GLU 22 H GLU 22 8.062 -4.333 3.900 161 HA GLU 22 HA GLU 22 10.576 -5.285 3.033 162 1HB GLU 22 1HB GLU 22 8.464 -4.735 1.664 163 2HB GLU 22 2HB GLU 22 9.017 -3.067 1.720 164 1HG GLU 22 1HG GLU 22 9.748 -3.955 -0.323 165 2HG GLU 22 2HG GLU 22 11.170 -3.854 0.711 166 H VAL 23 H VAL 23 9.384 -2.112 4.063 167 HA VAL 23 HA VAL 23 11.702 -0.623 3.514 168 HB VAL 23 HB VAL 23 9.462 -0.207 5.492 169 1HG1 VAL 23 1HG1 VAL 23 11.796 0.749 6.186 170 2HG1 VAL 23 2HG1 VAL 23 11.468 1.936 4.926 171 3HG1 VAL 23 3HG1 VAL 23 10.360 1.767 6.289 172 1HG2 VAL 23 1HG2 VAL 23 9.513 0.156 2.825 173 2HG2 VAL 23 2HG2 VAL 23 8.528 1.124 3.919 174 3HG2 VAL 23 3HG2 VAL 23 10.088 1.735 3.356 175 H ALA 24 H ALA 24 10.699 -2.388 6.436 176 HA ALA 24 HA ALA 24 12.851 -1.680 8.077 177 1HB ALA 24 1HB ALA 24 11.199 -4.196 7.999 178 2HB ALA 24 2HB ALA 24 12.390 -3.847 9.253 179 3HB ALA 24 3HB ALA 24 10.988 -2.797 9.052 180 H GLN 25 H GLN 25 12.455 -4.392 5.837 181 HA GLN 25 HA GLN 25 14.933 -5.627 6.288 182 1HB GLN 25 1HB GLN 25 13.041 -6.668 5.062 183 2HB GLN 25 2HB GLN 25 13.324 -5.565 3.725 184 1HG GLN 25 1HG GLN 25 15.612 -6.520 3.504 185 2HG GLN 25 2HG GLN 25 15.178 -7.713 4.723 186 1HE2 GLN 25 1HE2 GLN 25 12.546 -8.259 1.789 187 2HE2 GLN 25 2HE2 GLN 25 12.491 -6.964 2.932 188 H LEU 26 H LEU 26 13.957 -3.259 3.800 189 HA LEU 26 HA LEU 26 16.493 -3.056 2.596 190 1HB LEU 26 1HB LEU 26 14.304 -0.986 2.697 191 2HB LEU 26 2HB LEU 26 15.673 -0.970 1.606 192 HG LEU 26 HG LEU 26 13.384 -2.927 1.617 193 1HD1 LEU 26 1HD1 LEU 26 13.161 -0.628 0.548 194 2HD1 LEU 26 2HD1 LEU 26 14.364 -1.174 -0.618 195 3HD1 LEU 26 3HD1 LEU 26 12.820 -2.018 -0.481 196 1HD2 LEU 26 1HD2 LEU 26 15.811 -3.821 1.164 197 2HD2 LEU 26 2HD2 LEU 26 14.466 -4.295 0.124 198 3HD2 LEU 26 3HD2 LEU 26 15.578 -3.031 -0.396 199 H GLU 27 H GLU 27 14.963 -1.034 5.103 200 HA GLU 27 HA GLU 27 17.032 0.833 5.387 201 1HB GLU 27 1HB GLU 27 14.950 -0.210 7.295 202 2HB GLU 27 2HB GLU 27 16.124 0.996 7.796 203 1HG GLU 27 1HG GLU 27 14.344 1.383 5.414 204 2HG GLU 27 2HG GLU 27 13.856 1.829 7.049 205 H HIS 28 H HIS 28 16.529 -2.297 6.903 206 HA HIS 28 HA HIS 28 18.715 -2.128 8.695 207 1HB HIS 28 1HB HIS 28 16.817 -3.623 9.070 208 2HB HIS 28 2HB HIS 28 17.227 -4.534 7.622 209 HD1 HIS 28 HD1 HIS 28 19.499 -3.496 10.526 210 HD2 HIS 28 HD2 HIS 28 18.079 -6.862 8.538 211 HE1 HIS 28 HE1 HIS 28 20.655 -5.484 11.583 212 H GLU 29 H GLU 29 18.353 -3.568 5.469 213 HA GLU 29 HA GLU 29 21.031 -4.591 5.449 214 1HB GLU 29 1HB GLU 29 19.034 -4.218 3.214 215 2HB GLU 29 2HB GLU 29 20.577 -5.043 3.040 216 1HG GLU 29 1HG GLU 29 18.366 -5.888 4.897 217 2HG GLU 29 2HG GLU 29 18.686 -6.587 3.312 218 H CYS 30 H CYS 30 19.472 -1.673 4.372 219 HA CYS 30 HA CYS 30 21.687 -0.747 2.802 220 1HB CYS 30 1HB CYS 30 19.349 -0.048 2.366 221 2HB CYS 30 2HB CYS 30 19.335 0.807 3.903 222 H GLY 31 H GLY 31 20.509 -0.169 6.083 223 1HA GLY 31 1HA GLY 31 23.096 1.127 6.662 224 2HA GLY 31 2HA GLY 31 21.588 1.803 7.264 225 1HN NH2 32 1HN NH2 32 23.516 -1.156 7.303 226 2HN NH2 32 2HN NH2 32 23.074 -1.630 8.910 227 1H ACE 0 1H ACE 0 -21.181 -1.969 6.187 228 2H ACE 0 2H ACE 0 -20.325 -2.650 4.801 229 3H ACE 0 3H ACE 0 -22.074 -2.858 4.949 230 H GLU 1 H GLU 1 -20.216 0.080 5.578 231 HA GLU 1 HA GLU 1 -21.898 1.502 3.676 232 1HB GLU 1 1HB GLU 1 -21.640 2.455 5.905 233 2HB GLU 1 2HB GLU 1 -19.900 2.514 5.695 234 1HG GLU 1 1HG GLU 1 -20.984 4.703 5.432 235 2HG GLU 1 2HG GLU 1 -20.103 4.196 3.993 236 H VAL 2 H VAL 2 -21.288 1.764 1.695 237 HA VAL 2 HA VAL 2 -18.806 1.064 0.624 238 HB VAL 2 HB VAL 2 -21.028 2.797 -0.477 239 1HG1 VAL 2 1HG1 VAL 2 -18.351 2.186 -1.598 240 2HG1 VAL 2 2HG1 VAL 2 -19.732 2.126 -2.694 241 3HG1 VAL 2 3HG1 VAL 2 -19.371 3.609 -1.811 242 1HG2 VAL 2 1HG2 VAL 2 -21.266 0.264 -0.079 243 2HG2 VAL 2 2HG2 VAL 2 -21.723 0.907 -1.656 244 3HG2 VAL 2 3HG2 VAL 2 -20.172 0.092 -1.452 245 H GLN 3 H GLN 3 -20.164 4.286 1.263 246 HA GLN 3 HA GLN 3 -17.961 5.801 0.465 247 1HB GLN 3 1HB GLN 3 -20.241 6.672 0.971 248 2HB GLN 3 2HB GLN 3 -19.916 6.437 2.682 249 1HG GLN 3 1HG GLN 3 -17.852 8.000 1.396 250 2HG GLN 3 2HG GLN 3 -19.449 8.719 1.199 251 1HE2 GLN 3 1HE2 GLN 3 -19.591 9.935 4.427 252 2HE2 GLN 3 2HE2 GLN 3 -20.223 9.893 2.817 253 H ALA 4 H ALA 4 -18.742 4.347 3.563 254 HA ALA 4 HA ALA 4 -16.697 5.403 5.135 255 1HB ALA 4 1HB ALA 4 -18.477 3.042 5.247 256 2HB ALA 4 2HB ALA 4 -17.049 3.013 6.282 257 3HB ALA 4 3HB ALA 4 -18.221 4.323 6.431 258 H LEU 5 H LEU 5 -16.756 2.501 3.102 259 HA LEU 5 HA LEU 5 -14.130 1.674 3.840 260 1HB LEU 5 1HB LEU 5 -15.854 0.869 1.496 261 2HB LEU 5 2HB LEU 5 -14.356 0.079 1.955 262 HG LEU 5 HG LEU 5 -16.839 0.221 3.665 263 1HD1 LEU 5 1HD1 LEU 5 -16.083 -1.520 1.502 264 2HD1 LEU 5 2HD1 LEU 5 -16.237 -2.422 3.009 265 3HD1 LEU 5 3HD1 LEU 5 -17.588 -1.455 2.420 266 1HD2 LEU 5 1HD2 LEU 5 -14.073 -0.625 4.167 267 2HD2 LEU 5 2HD2 LEU 5 -15.343 -0.154 5.296 268 3HD2 LEU 5 3HD2 LEU 5 -15.303 -1.794 4.649 269 H LYS 6 H LYS 6 -15.458 3.700 1.310 270 HA LYS 6 HA LYS 6 -13.197 3.756 -0.377 271 1HB LYS 6 1HB LYS 6 -15.379 5.794 0.091 272 2HB LYS 6 2HB LYS 6 -14.159 5.940 -1.169 273 1HG LYS 6 1HG LYS 6 -14.942 3.913 -2.218 274 2HG LYS 6 2HG LYS 6 -16.089 3.645 -0.905 275 1HD LYS 6 1HD LYS 6 -17.315 4.558 -2.719 276 2HD LYS 6 2HD LYS 6 -17.146 5.840 -1.522 277 1HE LYS 6 1HE LYS 6 -15.416 6.892 -2.793 278 2HE LYS 6 2HE LYS 6 -15.325 5.525 -3.901 279 1HZ LYS 6 1HZ LYS 6 -17.950 6.369 -3.956 280 2HZ LYS 6 2HZ LYS 6 -17.029 7.793 -3.996 281 3HZ LYS 6 3HZ LYS 6 -16.783 6.583 -5.163 282 H LYS 7 H LYS 7 -14.105 5.588 2.480 283 HA LYS 7 HA LYS 7 -11.967 7.463 2.341 284 1HB LYS 7 1HB LYS 7 -13.247 6.564 4.918 285 2HB LYS 7 2HB LYS 7 -12.546 8.130 4.538 286 1HG LYS 7 1HG LYS 7 -15.176 6.998 3.642 287 2HG LYS 7 2HG LYS 7 -14.869 8.446 4.596 288 1HD LYS 7 1HD LYS 7 -14.162 8.050 1.692 289 2HD LYS 7 2HD LYS 7 -15.509 9.008 2.309 290 1HE LYS 7 1HE LYS 7 -13.909 10.475 3.465 291 2HE LYS 7 2HE LYS 7 -12.578 9.539 2.785 292 1HZ LYS 7 1HZ LYS 7 -13.482 10.111 0.551 293 2HZ LYS 7 2HZ LYS 7 -14.564 11.175 1.308 294 3HZ LYS 7 3HZ LYS 7 -12.893 11.444 1.422 295 H ARG 8 H ARG 8 -12.402 4.284 3.717 296 HA ARG 8 HA ARG 8 -10.004 4.142 5.208 297 1HB ARG 8 1HB ARG 8 -11.917 2.586 5.468 298 2HB ARG 8 2HB ARG 8 -11.568 1.916 3.883 299 1HG ARG 8 1HG ARG 8 -10.653 0.408 5.415 300 2HG ARG 8 2HG ARG 8 -9.280 1.323 4.789 301 1HD ARG 8 1HD ARG 8 -9.250 2.704 6.771 302 2HD ARG 8 2HD ARG 8 -10.711 1.921 7.372 303 HE ARG 8 HE ARG 8 -8.052 1.001 7.695 304 1HH1 ARG 8 1HH1 ARG 8 -11.312 -0.152 7.145 305 2HH1 ARG 8 2HH1 ARG 8 -10.979 -1.770 7.684 306 1HH2 ARG 8 1HH2 ARG 8 -7.609 -1.107 8.451 307 2HH2 ARG 8 2HH2 ARG 8 -8.863 -2.309 8.441 308 H VAL 9 H VAL 9 -10.871 3.152 1.926 309 HA VAL 9 HA VAL 9 -8.425 2.038 1.167 310 HB VAL 9 HB VAL 9 -10.481 3.449 -0.546 311 1HG1 VAL 9 1HG1 VAL 9 -8.117 3.180 -1.503 312 2HG1 VAL 9 2HG1 VAL 9 -8.475 1.456 -1.548 313 3HG1 VAL 9 3HG1 VAL 9 -9.471 2.591 -2.464 314 1HG2 VAL 9 1HG2 VAL 9 -11.142 1.388 0.802 315 2HG2 VAL 9 2HG2 VAL 9 -11.454 1.354 -0.934 316 3HG2 VAL 9 3HG2 VAL 9 -10.065 0.491 -0.274 317 H GLN 10 H GLN 10 -9.631 5.367 0.795 318 HA GLN 10 HA GLN 10 -7.372 6.401 -0.514 319 1HB GLN 10 1HB GLN 10 -9.393 7.777 1.258 320 2HB GLN 10 2HB GLN 10 -8.204 8.617 0.274 321 1HG GLN 10 1HG GLN 10 -10.354 6.791 -0.776 322 2HG GLN 10 2HG GLN 10 -10.416 8.552 -0.772 323 1HE2 GLN 10 1HE2 GLN 10 -8.743 8.851 -3.764 324 2HE2 GLN 10 2HE2 GLN 10 -9.747 9.544 -2.532 325 H ALA 11 H ALA 11 -8.170 6.205 2.933 326 HA ALA 11 HA ALA 11 -5.977 7.679 3.893 327 1HB ALA 11 1HB ALA 11 -8.031 7.010 5.183 328 2HB ALA 11 2HB ALA 11 -7.319 5.404 5.338 329 3HB ALA 11 3HB ALA 11 -6.502 6.803 6.035 330 H LEU 12 H LEU 12 -6.403 4.240 3.241 331 HA LEU 12 HA LEU 12 -3.852 3.450 4.183 332 1HB LEU 12 1HB LEU 12 -5.855 2.144 2.369 333 2HB LEU 12 2HB LEU 12 -4.317 1.399 2.724 334 HG LEU 12 HG LEU 12 -6.187 2.207 4.930 335 1HD1 LEU 12 1HD1 LEU 12 -6.691 0.213 2.947 336 2HD1 LEU 12 2HD1 LEU 12 -6.337 -0.584 4.482 337 3HD1 LEU 12 3HD1 LEU 12 -7.632 0.609 4.386 338 1HD2 LEU 12 1HD2 LEU 12 -3.595 1.088 4.757 339 2HD2 LEU 12 2HD2 LEU 12 -4.575 1.352 6.200 340 3HD2 LEU 12 3HD2 LEU 12 -4.674 -0.182 5.335 341 H LYS 13 H LYS 13 -5.136 3.898 0.884 342 HA LYS 13 HA LYS 13 -2.801 3.391 -0.511 343 1HB LYS 13 1HB LYS 13 -5.301 4.832 -1.052 344 2HB LYS 13 2HB LYS 13 -3.939 5.342 -2.038 345 1HG LYS 13 1HG LYS 13 -5.315 3.559 -3.078 346 2HG LYS 13 2HG LYS 13 -3.618 3.126 -2.881 347 1HD LYS 13 1HD LYS 13 -4.190 1.853 -0.858 348 2HD LYS 13 2HD LYS 13 -5.888 2.280 -1.078 349 1HE LYS 13 1HE LYS 13 -5.559 0.063 -1.928 350 2HE LYS 13 2HE LYS 13 -5.816 1.144 -3.295 351 1HZ LYS 13 1HZ LYS 13 -3.178 0.134 -2.363 352 2HZ LYS 13 2HZ LYS 13 -4.026 -0.404 -3.728 353 3HZ LYS 13 3HZ LYS 13 -3.429 1.177 -3.678 354 H ALA 14 H ALA 14 -3.827 6.418 1.001 355 HA ALA 14 HA ALA 14 -1.750 8.028 -0.046 356 1HB ALA 14 1HB ALA 14 -3.292 8.300 2.538 357 2HB ALA 14 2HB ALA 14 -2.240 9.539 1.852 358 3HB ALA 14 3HB ALA 14 -3.691 9.037 0.985 359 H ARG 15 H ARG 15 -2.000 6.142 2.949 360 HA ARG 15 HA ARG 15 0.617 6.815 3.893 361 1HB ARG 15 1HB ARG 15 -1.031 6.072 5.490 362 2HB ARG 15 2HB ARG 15 -1.317 4.593 4.588 363 1HG ARG 15 1HG ARG 15 -0.045 3.939 6.429 364 2HG ARG 15 2HG ARG 15 1.105 4.005 5.094 365 1HD ARG 15 1HD ARG 15 1.731 6.302 5.858 366 2HD ARG 15 2HD ARG 15 0.713 6.043 7.276 367 HE ARG 15 HE ARG 15 2.608 3.934 6.915 368 1HH1 ARG 15 1HH1 ARG 15 2.168 7.152 8.236 369 2HH1 ARG 15 2HH1 ARG 15 3.552 7.047 9.274 370 1HH2 ARG 15 1HH2 ARG 15 4.400 3.782 8.329 371 2HH2 ARG 15 2HH2 ARG 15 4.812 5.147 9.335 372 H ASN 16 H ASN 16 -0.779 4.214 2.025 373 HA ASN 16 HA ASN 16 1.433 2.498 1.886 374 1HB ASN 16 1HB ASN 16 -1.011 2.950 0.204 375 2HB ASN 16 2HB ASN 16 0.236 1.844 -0.341 376 1HD2 ASN 16 1HD2 ASN 16 -1.371 -0.682 1.358 377 2HD2 ASN 16 2HD2 ASN 16 -0.748 -0.059 -0.131 378 H TYR 17 H TYR 17 0.370 5.190 -0.135 379 HA TYR 17 HA TYR 17 2.228 4.935 -2.191 380 1HB TYR 17 1HB TYR 17 0.249 6.505 -2.116 381 2HB TYR 17 2HB TYR 17 1.227 7.566 -1.108 382 HD1 TYR 17 HD1 TYR 17 1.544 5.697 -4.321 383 HD2 TYR 17 HD2 TYR 17 2.347 9.289 -2.183 384 HE1 TYR 17 HE1 TYR 17 2.563 6.661 -6.338 385 HE2 TYR 17 HE2 TYR 17 3.364 10.265 -4.198 386 HH TYR 17 HH TYR 17 3.680 10.022 -6.405 387 H ALA 18 H ALA 18 2.420 6.873 0.781 388 HA ALA 18 HA ALA 18 4.990 7.911 0.356 389 1HB ALA 18 1HB ALA 18 3.429 8.723 2.074 390 2HB ALA 18 2HB ALA 18 3.725 7.254 3.005 391 3HB ALA 18 3HB ALA 18 5.039 8.393 2.717 392 H ALA 19 H ALA 19 3.976 4.946 2.033 393 HA ALA 19 HA ALA 19 6.570 4.135 2.822 394 1HB ALA 19 1HB ALA 19 4.099 2.467 2.331 395 2HB ALA 19 2HB ALA 19 5.552 1.922 3.169 396 3HB ALA 19 3HB ALA 19 4.568 3.213 3.859 397 H LYS 20 H LYS 20 4.676 3.599 -0.111 398 HA LYS 20 HA LYS 20 6.408 1.676 -1.268 399 1HB LYS 20 1HB LYS 20 4.371 3.561 -2.452 400 2HB LYS 20 2HB LYS 20 5.316 2.457 -3.447 401 1HG LYS 20 1HG LYS 20 4.380 0.556 -2.371 402 2HG LYS 20 2HG LYS 20 3.625 1.557 -1.131 403 1HD LYS 20 1HD LYS 20 2.211 2.586 -2.878 404 2HD LYS 20 2HD LYS 20 2.926 1.491 -4.067 405 1HE LYS 20 1HE LYS 20 2.043 -0.422 -2.931 406 2HE LYS 20 2HE LYS 20 1.506 0.566 -1.573 407 1HZ LYS 20 1HZ LYS 20 -0.014 1.705 -3.149 408 2HZ LYS 20 2HZ LYS 20 0.427 0.582 -4.341 409 3HZ LYS 20 3HZ LYS 20 -0.365 0.057 -2.933 410 H GLN 21 H GLN 21 6.402 5.191 -1.200 411 HA GLN 21 HA GLN 21 8.458 5.521 -3.175 412 1HB GLN 21 1HB GLN 21 7.800 7.407 -0.887 413 2HB GLN 21 2HB GLN 21 8.653 7.806 -2.370 414 1HG GLN 21 1HG GLN 21 5.742 7.149 -2.041 415 2HG GLN 21 2HG GLN 21 6.458 8.682 -2.532 416 1HE2 GLN 21 1HE2 GLN 21 5.445 5.955 -5.228 417 2HE2 GLN 21 2HE2 GLN 21 4.990 5.936 -3.554 418 H LYS 22 H LYS 22 8.295 4.976 0.269 419 HA LYS 22 HA LYS 22 11.022 5.443 0.864 420 1HB LYS 22 1HB LYS 22 8.796 3.949 2.205 421 2HB LYS 22 2HB LYS 22 10.438 3.730 2.780 422 1HG LYS 22 1HG LYS 22 10.153 6.477 2.578 423 2HG LYS 22 2HG LYS 22 8.605 5.914 3.214 424 1HD LYS 22 1HD LYS 22 10.161 6.410 5.028 425 2HD LYS 22 2HD LYS 22 9.776 4.690 4.979 426 1HE LYS 22 1HE LYS 22 11.882 4.216 3.874 427 2HE LYS 22 2HE LYS 22 12.257 5.937 3.799 428 1HZ LYS 22 1HZ LYS 22 11.846 4.471 6.347 429 2HZ LYS 22 2HZ LYS 22 13.373 4.697 5.640 430 3HZ LYS 22 3HZ LYS 22 12.458 6.037 6.147 431 H VAL 23 H VAL 23 9.184 2.549 -0.017 432 HA VAL 23 HA VAL 23 11.280 0.695 0.125 433 HB VAL 23 HB VAL 23 8.969 0.638 -1.824 434 1HG1 VAL 23 1HG1 VAL 23 11.099 -1.262 -1.109 435 2HG1 VAL 23 2HG1 VAL 23 9.475 -1.940 -1.212 436 3HG1 VAL 23 3HG1 VAL 23 10.169 -1.101 -2.599 437 1HG2 VAL 23 1HG2 VAL 23 9.157 -0.279 1.038 438 2HG2 VAL 23 2HG2 VAL 23 7.995 0.841 0.326 439 3HG2 VAL 23 3HG2 VAL 23 7.929 -0.874 -0.079 440 H GLN 24 H GLN 24 10.108 2.631 -2.630 441 HA GLN 24 HA GLN 24 12.044 1.628 -4.437 442 1HB GLN 24 1HB GLN 24 11.253 3.234 -5.986 443 2HB GLN 24 2HB GLN 24 9.857 2.720 -5.055 444 1HG GLN 24 1HG GLN 24 10.071 4.746 -3.686 445 2HG GLN 24 2HG GLN 24 11.397 5.274 -4.720 446 1HE2 GLN 24 1HE2 GLN 24 9.287 6.751 -6.990 447 2HE2 GLN 24 2HE2 GLN 24 10.836 6.643 -6.229 448 H ALA 25 H ALA 25 12.046 4.285 -2.162 449 HA ALA 25 HA ALA 25 14.355 5.598 -3.197 450 1HB ALA 25 1HB ALA 25 12.679 5.819 -0.782 451 2HB ALA 25 2HB ALA 25 14.358 6.320 -0.588 452 3HB ALA 25 3HB ALA 25 13.348 7.079 -1.819 453 H LEU 26 H LEU 26 13.783 3.244 -0.624 454 HA LEU 26 HA LEU 26 16.478 3.001 0.200 455 1HB LEU 26 1HB LEU 26 14.219 1.001 0.374 456 2HB LEU 26 2HB LEU 26 15.732 0.896 1.252 457 HG LEU 26 HG LEU 26 13.705 3.107 1.583 458 1HD1 LEU 26 1HD1 LEU 26 14.196 0.573 3.110 459 2HD1 LEU 26 2HD1 LEU 26 13.454 1.986 3.863 460 3HD1 LEU 26 3HD1 LEU 26 12.681 1.215 2.479 461 1HD2 LEU 26 1HD2 LEU 26 16.413 3.046 2.203 462 2HD2 LEU 26 2HD2 LEU 26 15.209 4.173 2.826 463 3HD2 LEU 26 3HD2 LEU 26 15.593 2.702 3.723 464 H ARG 27 H ARG 27 14.532 1.417 -2.257 465 HA ARG 27 HA ARG 27 16.367 -0.615 -2.944 466 1HB ARG 27 1HB ARG 27 13.821 0.145 -3.768 467 2HB ARG 27 2HB ARG 27 14.815 0.373 -5.200 468 1HG ARG 27 1HG ARG 27 14.164 -1.802 -5.464 469 2HG ARG 27 2HG ARG 27 15.695 -2.018 -4.608 470 1HD ARG 27 1HD ARG 27 14.273 -1.976 -2.475 471 2HD ARG 27 2HD ARG 27 12.894 -2.217 -3.547 472 HE ARG 27 HE ARG 27 14.975 -4.136 -3.983 473 1HH1 ARG 27 1HH1 ARG 27 12.190 -3.349 -2.024 474 2HH1 ARG 27 2HH1 ARG 27 11.972 -4.975 -1.441 475 1HH2 ARG 27 1HH2 ARG 27 14.698 -6.266 -3.239 476 2HH2 ARG 27 2HH2 ARG 27 13.396 -6.632 -2.144 477 H HIS 28 H HIS 28 15.908 2.689 -4.027 478 HA HIS 28 HA HIS 28 17.826 2.579 -6.136 479 1HB HIS 28 1HB HIS 28 15.859 4.173 -5.913 480 2HB HIS 28 2HB HIS 28 16.824 5.051 -4.734 481 HD1 HIS 28 HD1 HIS 28 17.352 3.836 -8.337 482 HD2 HIS 28 HD2 HIS 28 18.124 7.079 -5.852 483 HE1 HIS 28 HE1 HIS 28 18.489 5.579 -9.775 484 H LYS 29 H LYS 29 17.877 3.761 -2.793 485 HA LYS 29 HA LYS 29 20.524 4.803 -2.933 486 1HB LYS 29 1HB LYS 29 18.855 5.578 -1.285 487 2HB LYS 29 2HB LYS 29 18.911 4.006 -0.500 488 1HG LYS 29 1HG LYS 29 21.187 4.345 0.157 489 2HG LYS 29 2HG LYS 29 21.287 5.831 -0.784 490 1HD LYS 29 1HD LYS 29 21.019 6.386 1.542 491 2HD LYS 29 2HD LYS 29 19.543 6.814 0.677 492 1HE LYS 29 1HE LYS 29 18.419 4.866 1.512 493 2HE LYS 29 2HE LYS 29 19.915 4.245 2.211 494 1HZ LYS 29 1HZ LYS 29 19.294 6.874 3.153 495 2HZ LYS 29 2HZ LYS 29 18.047 5.779 3.495 496 3HZ LYS 29 3HZ LYS 29 19.625 5.464 4.034 497 H CYS 30 H CYS 30 19.182 1.688 -2.004 498 HA CYS 30 HA CYS 30 21.917 0.625 -1.970 499 1HB CYS 30 1HB CYS 30 19.839 0.207 0.175 500 2HB CYS 30 2HB CYS 30 21.223 -0.862 -0.032 501 H GLY 31 H GLY 31 18.528 -0.464 -1.627 502 1HA GLY 31 1HA GLY 31 17.460 -1.758 -3.346 503 2HA GLY 31 2HA GLY 31 19.042 -2.356 -3.823 504 1HN NH2 32 1HN NH2 32 20.156 -3.293 -1.647 505 2HN NH2 32 2HN NH2 32 19.213 -4.545 -0.910 Start of MODEL 7 1 1H ACE 0 1H ACE 0 -17.578 2.051 -6.298 2 2H ACE 0 2H ACE 0 -18.598 1.380 -7.577 3 3H ACE 0 3H ACE 0 -17.182 0.484 -7.013 4 H GLU 1 H GLU 1 -18.837 -1.246 -6.732 5 HA GLU 1 HA GLU 1 -20.788 -0.981 -4.650 6 1HB GLU 1 1HB GLU 1 -20.991 -2.524 -6.621 7 2HB GLU 1 2HB GLU 1 -19.732 -3.519 -5.902 8 1HG GLU 1 1HG GLU 1 -21.973 -4.392 -5.465 9 2HG GLU 1 2HG GLU 1 -21.124 -3.959 -3.980 10 H VAL 2 H VAL 2 -20.816 -2.318 -2.697 11 HA VAL 2 HA VAL 2 -18.640 -1.939 -1.036 12 HB VAL 2 HB VAL 2 -20.577 -4.229 -0.715 13 1HG1 VAL 2 1HG1 VAL 2 -18.499 -3.083 0.921 14 2HG1 VAL 2 2HG1 VAL 2 -20.065 -3.002 1.734 15 3HG1 VAL 2 3HG1 VAL 2 -19.442 -4.551 1.167 16 1HG2 VAL 2 1HG2 VAL 2 -21.717 -2.052 -1.218 17 2HG2 VAL 2 2HG2 VAL 2 -22.122 -2.765 0.343 18 3HG2 VAL 2 3HG2 VAL 2 -20.994 -1.412 0.259 19 H ALA 3 H ALA 3 -19.581 -4.973 -2.656 20 HA ALA 3 HA ALA 3 -17.470 -6.560 -1.773 21 1HB ALA 3 1HB ALA 3 -19.605 -6.787 -3.624 22 2HB ALA 3 2HB ALA 3 -18.132 -7.337 -4.427 23 3HB ALA 3 3HB ALA 3 -18.636 -8.074 -2.903 24 H GLN 4 H GLN 4 -17.681 -4.416 -4.565 25 HA GLN 4 HA GLN 4 -15.230 -5.093 -5.787 26 1HB GLN 4 1HB GLN 4 -16.686 -2.446 -5.766 27 2HB GLN 4 2HB GLN 4 -15.408 -2.893 -6.888 28 1HG GLN 4 1HG GLN 4 -18.050 -4.317 -6.663 29 2HG GLN 4 2HG GLN 4 -17.685 -3.057 -7.843 30 1HE2 GLN 4 1HE2 GLN 4 -16.302 -5.276 -10.089 31 2HE2 GLN 4 2HE2 GLN 4 -17.065 -3.760 -9.756 32 H LEU 5 H LEU 5 -16.124 -2.498 -3.585 33 HA LEU 5 HA LEU 5 -13.598 -1.340 -3.293 34 1HB LEU 5 1HB LEU 5 -15.991 -1.408 -1.473 35 2HB LEU 5 2HB LEU 5 -14.583 -0.398 -1.182 36 HG LEU 5 HG LEU 5 -16.282 -0.238 -3.671 37 1HD1 LEU 5 1HD1 LEU 5 -16.387 1.339 -1.115 38 2HD1 LEU 5 2HD1 LEU 5 -17.103 1.885 -2.631 39 3HD1 LEU 5 3HD1 LEU 5 -17.680 0.404 -1.869 40 1HD2 LEU 5 1HD2 LEU 5 -14.060 1.459 -2.557 41 2HD2 LEU 5 2HD2 LEU 5 -14.104 0.603 -4.098 42 3HD2 LEU 5 3HD2 LEU 5 -15.149 1.998 -3.834 43 H GLU 6 H GLU 6 -15.174 -3.948 -1.512 44 HA GLU 6 HA GLU 6 -13.260 -4.195 0.540 45 1HB GLU 6 1HB GLU 6 -15.211 -6.126 -0.704 46 2HB GLU 6 2HB GLU 6 -14.112 -6.632 0.572 47 1HG GLU 6 1HG GLU 6 -15.947 -4.283 0.887 48 2HG GLU 6 2HG GLU 6 -16.450 -5.933 1.258 49 H LYS 7 H LYS 7 -13.453 -5.605 -2.704 50 HA LYS 7 HA LYS 7 -11.135 -7.245 -2.379 51 1HB LYS 7 1HB LYS 7 -12.558 -6.252 -4.854 52 2HB LYS 7 2HB LYS 7 -11.199 -7.367 -4.895 53 1HG LYS 7 1HG LYS 7 -12.499 -8.959 -3.540 54 2HG LYS 7 2HG LYS 7 -13.871 -7.849 -3.601 55 1HD LYS 7 1HD LYS 7 -13.975 -8.054 -6.008 56 2HD LYS 7 2HD LYS 7 -12.525 -9.060 -6.012 57 1HE LYS 7 1HE LYS 7 -14.453 -10.474 -6.236 58 2HE LYS 7 2HE LYS 7 -13.740 -10.732 -4.646 59 1HZ LYS 7 1HZ LYS 7 -16.048 -8.932 -5.140 60 2HZ LYS 7 2HZ LYS 7 -16.203 -10.550 -4.660 61 3HZ LYS 7 3HZ LYS 7 -15.442 -9.432 -3.640 62 H GLU 8 H GLU 8 -11.757 -3.984 -3.431 63 HA GLU 8 HA GLU 8 -9.177 -3.443 -4.489 64 1HB GLU 8 1HB GLU 8 -11.293 -2.182 -4.984 65 2HB GLU 8 2HB GLU 8 -11.205 -1.500 -3.368 66 1HG GLU 8 1HG GLU 8 -10.371 0.065 -4.974 67 2HG GLU 8 2HG GLU 8 -9.057 -0.474 -3.931 68 H VAL 9 H VAL 9 -10.736 -2.835 -1.361 69 HA VAL 9 HA VAL 9 -8.570 -1.504 -0.145 70 HB VAL 9 HB VAL 9 -10.850 -3.099 1.069 71 1HG1 VAL 9 1HG1 VAL 9 -8.889 -3.085 2.587 72 2HG1 VAL 9 2HG1 VAL 9 -8.869 -1.323 2.511 73 3HG1 VAL 9 3HG1 VAL 9 -10.247 -2.160 3.227 74 1HG2 VAL 9 1HG2 VAL 9 -11.072 -0.775 -0.179 75 2HG2 VAL 9 2HG2 VAL 9 -11.983 -1.124 1.292 76 3HG2 VAL 9 3HG2 VAL 9 -10.509 -0.155 1.375 77 H ALA 10 H ALA 10 -9.522 -4.905 -0.283 78 HA ALA 10 HA ALA 10 -7.427 -5.896 1.340 79 1HB ALA 10 1HB ALA 10 -9.599 -6.986 -0.189 80 2HB ALA 10 2HB ALA 10 -8.129 -7.917 -0.471 81 3HB ALA 10 3HB ALA 10 -8.727 -7.691 1.171 82 H GLN 11 H GLN 11 -7.673 -4.998 -1.994 83 HA GLN 11 HA GLN 11 -5.358 -6.340 -2.964 84 1HB GLN 11 1HB GLN 11 -7.277 -5.352 -4.347 85 2HB GLN 11 2HB GLN 11 -6.550 -3.784 -4.049 86 1HG GLN 11 1HG GLN 11 -5.934 -4.682 -6.234 87 2HG GLN 11 2HG GLN 11 -4.531 -4.437 -5.195 88 1HE2 GLN 11 1HE2 GLN 11 -3.429 -7.649 -5.793 89 2HE2 GLN 11 2HE2 GLN 11 -3.093 -5.973 -5.537 90 H ALA 12 H ALA 12 -6.057 -3.035 -1.939 91 HA ALA 12 HA ALA 12 -3.418 -2.076 -2.214 92 1HB ALA 12 1HB ALA 12 -5.863 -0.938 -1.713 93 2HB ALA 12 2HB ALA 12 -4.985 -0.695 -0.203 94 3HB ALA 12 3HB ALA 12 -4.309 -0.101 -1.719 95 H GLU 13 H GLU 13 -5.224 -3.296 0.599 96 HA GLU 13 HA GLU 13 -3.292 -2.779 2.543 97 1HB GLU 13 1HB GLU 13 -5.492 -4.788 2.292 98 2HB GLU 13 2HB GLU 13 -4.386 -4.869 3.656 99 1HG GLU 13 1HG GLU 13 -5.953 -2.413 2.922 100 2HG GLU 13 2HG GLU 13 -6.516 -3.630 4.066 101 H ALA 14 H ALA 14 -3.713 -5.638 0.473 102 HA ALA 14 HA ALA 14 -1.599 -7.144 1.595 103 1HB ALA 14 1HB ALA 14 -3.149 -7.266 -0.948 104 2HB ALA 14 2HB ALA 14 -1.668 -8.211 -0.805 105 3HB ALA 14 3HB ALA 14 -2.990 -8.468 0.333 106 H GLU 15 H GLU 15 -1.778 -5.093 -1.305 107 HA GLU 15 HA GLU 15 0.863 -5.285 -2.138 108 1HB GLU 15 1HB GLU 15 -1.364 -4.046 -3.030 109 2HB GLU 15 2HB GLU 15 -0.502 -2.664 -2.375 110 1HG GLU 15 1HG GLU 15 1.425 -3.222 -3.779 111 2HG GLU 15 2HG GLU 15 0.510 -4.581 -4.434 112 H ASN 16 H ASN 16 -0.706 -2.991 0.041 113 HA ASN 16 HA ASN 16 1.426 -1.299 0.624 114 1HB ASN 16 1HB ASN 16 -1.050 -1.083 1.230 115 2HB ASN 16 2HB ASN 16 -0.714 -2.146 2.585 116 1HD2 ASN 16 1HD2 ASN 16 -0.196 1.724 2.975 117 2HD2 ASN 16 2HD2 ASN 16 -1.116 0.945 1.728 118 H TYR 17 H TYR 17 0.388 -4.288 2.194 119 HA TYR 17 HA TYR 17 2.221 -4.316 4.308 120 1HB TYR 17 1HB TYR 17 0.249 -5.842 4.062 121 2HB TYR 17 2HB TYR 17 1.119 -6.711 2.809 122 HD1 TYR 17 HD1 TYR 17 3.437 -7.723 3.536 123 HD2 TYR 17 HD2 TYR 17 0.384 -6.553 6.256 124 HE1 TYR 17 HE1 TYR 17 4.417 -9.181 5.252 125 HE2 TYR 17 HE2 TYR 17 1.360 -8.006 7.984 126 HH TYR 17 HH TYR 17 3.841 -8.949 8.417 127 H GLN 18 H GLN 18 2.458 -5.491 0.991 128 HA GLN 18 HA GLN 18 5.034 -6.656 1.250 129 1HB GLN 18 1HB GLN 18 3.599 -5.637 -1.210 130 2HB GLN 18 2HB GLN 18 5.038 -6.648 -1.224 131 1HG GLN 18 1HG GLN 18 3.805 -8.445 -0.147 132 2HG GLN 18 2HG GLN 18 2.368 -7.427 -0.070 133 1HE2 GLN 18 1HE2 GLN 18 3.060 -9.638 -3.287 134 2HE2 GLN 18 2HE2 GLN 18 3.898 -9.795 -1.786 135 H LEU 19 H LEU 19 3.885 -3.482 0.209 136 HA LEU 19 HA LEU 19 6.334 -2.431 -0.668 137 1HB LEU 19 1HB LEU 19 4.095 -0.897 0.647 138 2HB LEU 19 2HB LEU 19 5.326 -0.248 -0.419 139 HG LEU 19 HG LEU 19 3.050 -2.078 -1.155 140 1HD1 LEU 19 1HD1 LEU 19 3.757 0.772 -1.722 141 2HD1 LEU 19 2HD1 LEU 19 2.644 -0.135 -2.747 142 3HD1 LEU 19 3HD1 LEU 19 2.270 0.110 -1.042 143 1HD2 LEU 19 1HD2 LEU 19 5.625 -1.736 -2.423 144 2HD2 LEU 19 2HD2 LEU 19 4.324 -2.875 -2.787 145 3HD2 LEU 19 3HD2 LEU 19 4.296 -1.254 -3.481 146 H GLU 20 H GLU 20 4.712 -1.981 2.479 147 HA GLU 20 HA GLU 20 6.815 -0.584 3.697 148 1HB GLU 20 1HB GLU 20 4.671 -2.328 4.918 149 2HB GLU 20 2HB GLU 20 5.754 -1.302 5.849 150 1HG GLU 20 1HG GLU 20 3.834 -0.332 3.743 151 2HG GLU 20 2HG GLU 20 3.545 -0.292 5.482 152 H GLN 21 H GLN 21 6.198 -4.029 3.353 153 HA GLN 21 HA GLN 21 8.160 -4.948 5.157 154 1HB GLN 21 1HB GLN 21 6.251 -6.256 4.041 155 2HB GLN 21 2HB GLN 21 7.317 -6.388 2.650 156 1HG GLN 21 1HG GLN 21 7.485 -8.382 3.946 157 2HG GLN 21 2HG GLN 21 8.996 -7.485 4.085 158 1HE2 GLN 21 1HE2 GLN 21 7.115 -8.598 7.371 159 2HE2 GLN 21 2HE2 GLN 21 6.874 -9.262 5.786 160 H GLU 22 H GLU 22 8.219 -4.297 1.675 161 HA GLU 22 HA GLU 22 10.914 -5.076 1.280 162 1HB GLU 22 1HB GLU 22 9.154 -4.888 -0.504 163 2HB GLU 22 2HB GLU 22 9.278 -3.141 -0.368 164 1HG GLU 22 1HG GLU 22 10.547 -3.870 -2.245 165 2HG GLU 22 2HG GLU 22 11.653 -3.293 -1.003 166 H VAL 23 H VAL 23 9.313 -1.986 1.928 167 HA VAL 23 HA VAL 23 11.550 -0.313 1.668 168 HB VAL 23 HB VAL 23 9.041 -0.051 3.330 169 1HG1 VAL 23 1HG1 VAL 23 11.400 1.801 3.189 170 2HG1 VAL 23 2HG1 VAL 23 9.773 2.403 3.522 171 3HG1 VAL 23 3HG1 VAL 23 10.530 1.233 4.607 172 1HG2 VAL 23 1HG2 VAL 23 9.993 0.941 0.693 173 2HG2 VAL 23 2HG2 VAL 23 8.405 0.334 1.164 174 3HG2 VAL 23 3HG2 VAL 23 8.902 1.964 1.626 175 H ALA 24 H ALA 24 10.234 -2.011 4.497 176 HA ALA 24 HA ALA 24 12.116 -1.117 6.378 177 1HB ALA 24 1HB ALA 24 9.889 -2.563 6.581 178 2HB ALA 24 2HB ALA 24 11.062 -3.880 6.626 179 3HB ALA 24 3HB ALA 24 11.140 -2.587 7.824 180 H GLN 25 H GLN 25 12.051 -3.990 4.323 181 HA GLN 25 HA GLN 25 14.410 -5.205 5.193 182 1HB GLN 25 1HB GLN 25 12.498 -5.926 3.505 183 2HB GLN 25 2HB GLN 25 13.617 -5.299 2.309 184 1HG GLN 25 1HG GLN 25 14.408 -7.381 4.326 185 2HG GLN 25 2HG GLN 25 13.692 -7.784 2.768 186 1HE2 GLN 25 1HE2 GLN 25 17.572 -7.366 2.979 187 2HE2 GLN 25 2HE2 GLN 25 16.502 -7.734 4.293 188 H LEU 26 H LEU 26 13.902 -2.841 2.572 189 HA LEU 26 HA LEU 26 16.621 -2.744 1.797 190 1HB LEU 26 1HB LEU 26 14.432 -0.697 1.415 191 2HB LEU 26 2HB LEU 26 16.004 -0.626 0.647 192 HG LEU 26 HG LEU 26 13.949 -2.803 0.228 193 1HD1 LEU 26 1HD1 LEU 26 13.883 -0.278 -0.804 194 2HD1 LEU 26 2HD1 LEU 26 14.792 -1.148 -2.041 195 3HD1 LEU 26 3HD1 LEU 26 13.185 -1.702 -1.573 196 1HD2 LEU 26 1HD2 LEU 26 16.327 -3.534 0.067 197 2HD2 LEU 26 2HD2 LEU 26 15.420 -3.684 -1.438 198 3HD2 LEU 26 3HD2 LEU 26 16.553 -2.350 -1.221 199 H GLU 27 H GLU 27 14.720 -0.448 3.785 200 HA GLU 27 HA GLU 27 16.835 1.280 4.419 201 1HB GLU 27 1HB GLU 27 14.359 0.543 6.004 202 2HB GLU 27 2HB GLU 27 15.446 1.843 6.460 203 1HG GLU 27 1HG GLU 27 14.079 1.763 3.789 204 2HG GLU 27 2HG GLU 27 13.327 2.472 5.218 205 H HIS 28 H HIS 28 15.710 -1.628 6.111 206 HA HIS 28 HA HIS 28 17.330 -1.439 8.378 207 1HB HIS 28 1HB HIS 28 15.461 -2.987 8.241 208 2HB HIS 28 2HB HIS 28 16.258 -3.883 6.956 209 HD1 HIS 28 HD1 HIS 28 17.356 -2.866 10.482 210 HD2 HIS 28 HD2 HIS 28 17.152 -6.169 7.964 211 HE1 HIS 28 HE1 HIS 28 18.346 -4.804 11.770 212 H GLU 29 H GLU 29 17.950 -3.038 5.275 213 HA GLU 29 HA GLU 29 20.589 -3.870 6.086 214 1HB GLU 29 1HB GLU 29 19.199 -3.947 3.401 215 2HB GLU 29 2HB GLU 29 20.757 -4.689 3.747 216 1HG GLU 29 1HG GLU 29 18.192 -5.390 5.160 217 2HG GLU 29 2HG GLU 29 18.848 -6.269 3.778 218 H CYS 30 H CYS 30 19.159 -1.187 4.511 219 HA CYS 30 HA CYS 30 21.783 -0.151 3.677 220 1HB CYS 30 1HB CYS 30 18.968 0.547 2.836 221 2HB CYS 30 2HB CYS 30 20.381 1.433 2.299 222 H GLY 31 H GLY 31 21.530 0.014 6.315 223 1HA GLY 31 1HA GLY 31 22.106 2.438 7.179 224 2HA GLY 31 2HA GLY 31 20.363 2.599 7.015 225 1HN NH2 32 1HN NH2 32 19.329 0.366 7.940 226 2HN NH2 32 2HN NH2 32 19.785 0.070 9.590 227 1H ACE 0 1H ACE 0 -19.245 -2.135 6.427 228 2H ACE 0 2H ACE 0 -17.722 -1.558 5.746 229 3H ACE 0 3H ACE 0 -18.597 -2.878 4.966 230 H GLU 1 H GLU 1 -18.577 0.570 5.637 231 HA GLU 1 HA GLU 1 -20.888 1.095 3.978 232 1HB GLU 1 1HB GLU 1 -20.673 2.571 5.801 233 2HB GLU 1 2HB GLU 1 -18.960 2.815 5.519 234 1HG GLU 1 1HG GLU 1 -20.211 4.799 4.946 235 2HG GLU 1 2HG GLU 1 -19.470 4.102 3.509 236 H VAL 2 H VAL 2 -20.904 1.723 1.914 237 HA VAL 2 HA VAL 2 -18.850 1.188 0.148 238 HB VAL 2 HB VAL 2 -21.176 3.100 -0.126 239 1HG1 VAL 2 1HG1 VAL 2 -19.024 2.395 -2.058 240 2HG1 VAL 2 2HG1 VAL 2 -20.663 2.651 -2.650 241 3HG1 VAL 2 3HG1 VAL 2 -19.830 3.937 -1.775 242 1HG2 VAL 2 1HG2 VAL 2 -20.812 0.218 -0.458 243 2HG2 VAL 2 2HG2 VAL 2 -22.280 1.156 -0.205 244 3HG2 VAL 2 3HG2 VAL 2 -21.602 1.003 -1.825 245 H GLN 3 H GLN 3 -19.941 4.420 1.174 246 HA GLN 3 HA GLN 3 -17.860 5.864 -0.009 247 1HB GLN 3 1HB GLN 3 -20.011 6.795 0.881 248 2HB GLN 3 2HB GLN 3 -19.358 6.618 2.504 249 1HG GLN 3 1HG GLN 3 -19.110 8.885 1.793 250 2HG GLN 3 2HG GLN 3 -17.524 8.133 1.905 251 1HE2 GLN 3 1HE2 GLN 3 -18.689 9.863 -1.479 252 2HE2 GLN 3 2HE2 GLN 3 -19.537 9.990 0.034 253 H ALA 4 H ALA 4 -18.098 4.331 3.141 254 HA ALA 4 HA ALA 4 -15.782 5.411 4.314 255 1HB ALA 4 1HB ALA 4 -17.603 3.178 4.846 256 2HB ALA 4 2HB ALA 4 -15.966 2.960 5.463 257 3HB ALA 4 3HB ALA 4 -16.910 4.370 5.949 258 H LEU 5 H LEU 5 -16.304 2.436 2.453 259 HA LEU 5 HA LEU 5 -13.624 1.534 2.616 260 1HB LEU 5 1HB LEU 5 -15.764 0.904 0.581 261 2HB LEU 5 2HB LEU 5 -14.244 0.043 0.729 262 HG LEU 5 HG LEU 5 -16.387 0.161 2.858 263 1HD1 LEU 5 1HD1 LEU 5 -16.641 -1.207 0.599 264 2HD1 LEU 5 2HD1 LEU 5 -15.613 -2.344 1.472 265 3HD1 LEU 5 3HD1 LEU 5 -17.165 -1.858 2.152 266 1HD2 LEU 5 1HD2 LEU 5 -13.682 -0.297 3.154 267 2HD2 LEU 5 2HD2 LEU 5 -14.953 -0.798 4.269 268 3HD2 LEU 5 3HD2 LEU 5 -14.367 -1.917 3.039 269 H LYS 6 H LYS 6 -15.313 3.665 0.408 270 HA LYS 6 HA LYS 6 -13.350 3.762 -1.620 271 1HB LYS 6 1HB LYS 6 -15.406 5.802 -0.741 272 2HB LYS 6 2HB LYS 6 -14.404 5.983 -2.175 273 1HG LYS 6 1HG LYS 6 -15.414 4.142 -3.241 274 2HG LYS 6 2HG LYS 6 -16.172 3.599 -1.744 275 1HD LYS 6 1HD LYS 6 -17.824 4.634 -3.175 276 2HD LYS 6 2HD LYS 6 -17.568 5.629 -1.744 277 1HE LYS 6 1HE LYS 6 -16.076 7.084 -3.048 278 2HE LYS 6 2HE LYS 6 -16.393 6.104 -4.480 279 1HZ LYS 6 1HZ LYS 6 -18.829 6.646 -4.025 280 2HZ LYS 6 2HZ LYS 6 -18.247 7.874 -3.014 281 3HZ LYS 6 3HZ LYS 6 -17.854 7.882 -4.664 282 H LYS 7 H LYS 7 -13.818 5.619 1.358 283 HA LYS 7 HA LYS 7 -11.592 7.351 0.919 284 1HB LYS 7 1HB LYS 7 -13.373 6.732 3.224 285 2HB LYS 7 2HB LYS 7 -11.820 7.474 3.576 286 1HG LYS 7 1HG LYS 7 -13.442 9.204 3.404 287 2HG LYS 7 2HG LYS 7 -12.404 9.296 1.981 288 1HD LYS 7 1HD LYS 7 -14.146 7.982 0.744 289 2HD LYS 7 2HD LYS 7 -15.193 8.168 2.155 290 1HE LYS 7 1HE LYS 7 -15.769 9.871 0.593 291 2HE LYS 7 2HE LYS 7 -14.918 10.636 1.933 292 1HZ LYS 7 1HZ LYS 7 -13.612 9.856 -0.618 293 2HZ LYS 7 2HZ LYS 7 -14.227 11.407 -0.312 294 3HZ LYS 7 3HZ LYS 7 -12.948 10.801 0.627 295 H ARG 8 H ARG 8 -12.061 4.218 2.391 296 HA ARG 8 HA ARG 8 -9.551 3.925 3.656 297 1HB ARG 8 1HB ARG 8 -11.423 2.418 4.108 298 2HB ARG 8 2HB ARG 8 -11.403 1.862 2.443 299 1HG ARG 8 1HG ARG 8 -10.380 0.190 3.767 300 2HG ARG 8 2HG ARG 8 -9.103 0.984 2.845 301 1HD ARG 8 1HD ARG 8 -8.473 2.294 4.788 302 2HD ARG 8 2HD ARG 8 -9.815 1.611 5.704 303 HE ARG 8 HE ARG 8 -7.259 0.419 5.250 304 1HH1 ARG 8 1HH1 ARG 8 -10.628 -0.260 5.933 305 2HH1 ARG 8 2HH1 ARG 8 -10.327 -1.886 6.465 306 1HH2 ARG 8 1HH2 ARG 8 -6.858 -1.716 5.955 307 2HH2 ARG 8 2HH2 ARG 8 -8.189 -2.706 6.486 308 H VAL 9 H VAL 9 -10.752 3.191 0.419 309 HA VAL 9 HA VAL 9 -8.390 2.053 -0.612 310 HB VAL 9 HB VAL 9 -10.645 3.482 -2.034 311 1HG1 VAL 9 1HG1 VAL 9 -8.103 2.414 -3.035 312 2HG1 VAL 9 2HG1 VAL 9 -9.534 1.849 -3.899 313 3HG1 VAL 9 3HG1 VAL 9 -9.210 3.581 -3.761 314 1HG2 VAL 9 1HG2 VAL 9 -11.253 1.412 -0.848 315 2HG2 VAL 9 2HG2 VAL 9 -11.417 1.261 -2.597 316 3HG2 VAL 9 3HG2 VAL 9 -10.030 0.547 -1.778 317 H GLN 10 H GLN 10 -9.678 5.371 -0.821 318 HA GLN 10 HA GLN 10 -7.594 6.491 -2.299 319 1HB GLN 10 1HB GLN 10 -9.343 7.799 -0.212 320 2HB GLN 10 2HB GLN 10 -8.331 8.663 -1.361 321 1HG GLN 10 1HG GLN 10 -10.648 6.867 -2.034 322 2HG GLN 10 2HG GLN 10 -10.647 8.628 -2.082 323 1HE2 GLN 10 1HE2 GLN 10 -9.703 6.633 -5.325 324 2HE2 GLN 10 2HE2 GLN 10 -10.583 6.029 -3.968 325 H ALA 11 H ALA 11 -7.881 5.947 1.166 326 HA ALA 11 HA ALA 11 -5.564 7.432 1.890 327 1HB ALA 11 1HB ALA 11 -7.625 6.316 3.273 328 2HB ALA 11 2HB ALA 11 -6.315 5.191 3.634 329 3HB ALA 11 3HB ALA 11 -6.131 6.906 4.004 330 H LEU 12 H LEU 12 -6.211 3.981 1.414 331 HA LEU 12 HA LEU 12 -3.617 3.055 1.926 332 1HB LEU 12 1HB LEU 12 -5.901 1.959 0.314 333 2HB LEU 12 2HB LEU 12 -4.368 1.123 0.392 334 HG LEU 12 HG LEU 12 -5.905 1.840 2.876 335 1HD1 LEU 12 1HD1 LEU 12 -6.144 -0.593 1.112 336 2HD1 LEU 12 2HD1 LEU 12 -6.629 -0.585 2.808 337 3HD1 LEU 12 3HD1 LEU 12 -7.429 0.486 1.658 338 1HD2 LEU 12 1HD2 LEU 12 -3.452 0.371 2.188 339 2HD2 LEU 12 2HD2 LEU 12 -3.912 1.175 3.690 340 3HD2 LEU 12 3HD2 LEU 12 -4.511 -0.446 3.338 341 H LYS 13 H LYS 13 -5.202 3.861 -1.178 342 HA LYS 13 HA LYS 13 -3.020 3.229 -2.813 343 1HB LYS 13 1HB LYS 13 -5.180 5.299 -3.249 344 2HB LYS 13 2HB LYS 13 -4.048 4.773 -4.484 345 1HG LYS 13 1HG LYS 13 -6.361 3.336 -3.290 346 2HG LYS 13 2HG LYS 13 -5.873 3.487 -4.979 347 1HD LYS 13 1HD LYS 13 -3.809 2.087 -4.219 348 2HD LYS 13 2HD LYS 13 -4.851 1.645 -2.864 349 1HE LYS 13 1HE LYS 13 -5.155 -0.038 -4.479 350 2HE LYS 13 2HE LYS 13 -6.588 0.983 -4.570 351 1HZ LYS 13 1HZ LYS 13 -4.509 1.851 -6.343 352 2HZ LYS 13 2HZ LYS 13 -4.998 0.255 -6.655 353 3HZ LYS 13 3HZ LYS 13 -6.139 1.508 -6.673 354 H ALA 14 H ALA 14 -3.740 6.167 -1.007 355 HA ALA 14 HA ALA 14 -1.709 7.756 -2.202 356 1HB ALA 14 1HB ALA 14 -3.687 8.537 -0.775 357 2HB ALA 14 2HB ALA 14 -2.683 8.120 0.615 358 3HB ALA 14 3HB ALA 14 -2.137 9.344 -0.532 359 H ARG 15 H ARG 15 -1.820 5.576 0.551 360 HA ARG 15 HA ARG 15 0.873 6.134 1.386 361 1HB ARG 15 1HB ARG 15 -0.725 5.359 3.035 362 2HB ARG 15 2HB ARG 15 -1.068 3.920 2.088 363 1HG ARG 15 1HG ARG 15 0.355 3.507 4.068 364 2HG ARG 15 2HG ARG 15 1.097 3.015 2.547 365 1HD ARG 15 1HD ARG 15 2.481 4.980 2.527 366 2HD ARG 15 2HD ARG 15 1.638 5.634 3.929 367 HE ARG 15 HE ARG 15 3.686 3.572 3.912 368 1HH1 ARG 15 1HH1 ARG 15 1.197 5.236 5.739 369 2HH1 ARG 15 2HH1 ARG 15 1.789 4.685 7.280 370 1HH2 ARG 15 1HH2 ARG 15 4.465 2.864 5.936 371 2HH2 ARG 15 2HH2 ARG 15 3.638 3.349 7.388 372 H ASN 16 H ASN 16 -0.766 3.722 -0.565 373 HA ASN 16 HA ASN 16 1.386 1.962 -0.964 374 1HB ASN 16 1HB ASN 16 -1.211 2.521 -2.338 375 2HB ASN 16 2HB ASN 16 -0.029 1.529 -3.172 376 1HD2 ASN 16 1HD2 ASN 16 -1.097 -1.296 -1.524 377 2HD2 ASN 16 2HD2 ASN 16 -0.539 -0.532 -2.972 378 H TYR 17 H TYR 17 0.184 4.724 -2.821 379 HA TYR 17 HA TYR 17 1.979 4.597 -4.956 380 1HB TYR 17 1HB TYR 17 -0.065 6.086 -4.729 381 2HB TYR 17 2HB TYR 17 0.923 7.142 -3.730 382 HD1 TYR 17 HD1 TYR 17 1.346 5.378 -7.001 383 HD2 TYR 17 HD2 TYR 17 1.712 9.005 -4.818 384 HE1 TYR 17 HE1 TYR 17 2.220 6.487 -9.013 385 HE2 TYR 17 HE2 TYR 17 2.585 10.128 -6.822 386 HH TYR 17 HH TYR 17 3.534 8.382 -9.648 387 H ALA 18 H ALA 18 2.196 6.364 -1.887 388 HA ALA 18 HA ALA 18 4.737 7.497 -2.372 389 1HB ALA 18 1HB ALA 18 2.909 7.243 -0.087 390 2HB ALA 18 2HB ALA 18 4.615 7.430 0.327 391 3HB ALA 18 3HB ALA 18 3.812 8.641 -0.674 392 H ALA 19 H ALA 19 3.750 4.576 -0.590 393 HA ALA 19 HA ALA 19 6.299 3.819 0.298 394 1HB ALA 19 1HB ALA 19 4.212 2.867 1.172 395 2HB ALA 19 2HB ALA 19 3.970 2.017 -0.353 396 3HB ALA 19 3HB ALA 19 5.350 1.618 0.671 397 H LYS 20 H LYS 20 4.614 3.208 -2.737 398 HA LYS 20 HA LYS 20 6.447 1.323 -3.777 399 1HB LYS 20 1HB LYS 20 4.505 3.209 -5.098 400 2HB LYS 20 2HB LYS 20 5.552 2.147 -6.033 401 1HG LYS 20 1HG LYS 20 4.584 0.201 -4.989 402 2HG LYS 20 2HG LYS 20 3.600 1.223 -3.940 403 1HD LYS 20 1HD LYS 20 2.377 2.067 -5.835 404 2HD LYS 20 2HD LYS 20 3.429 1.186 -6.949 405 1HE LYS 20 1HE LYS 20 2.656 -0.922 -6.072 406 2HE LYS 20 2HE LYS 20 1.697 -0.096 -4.845 407 1HZ LYS 20 1HZ LYS 20 0.449 0.951 -6.716 408 2HZ LYS 20 2HZ LYS 20 1.253 -0.099 -7.778 409 3HZ LYS 20 3HZ LYS 20 0.238 -0.724 -6.569 410 H GLN 21 H GLN 21 6.326 4.846 -3.844 411 HA GLN 21 HA GLN 21 8.559 5.167 -5.579 412 1HB GLN 21 1HB GLN 21 7.584 7.109 -3.474 413 2HB GLN 21 2HB GLN 21 8.602 7.482 -4.856 414 1HG GLN 21 1HG GLN 21 5.681 6.855 -4.782 415 2HG GLN 21 2HG GLN 21 6.509 8.236 -5.493 416 1HE2 GLN 21 1HE2 GLN 21 5.491 5.210 -7.797 417 2HE2 GLN 21 2HE2 GLN 21 4.836 5.583 -6.232 418 H LYS 22 H LYS 22 8.122 4.701 -2.150 419 HA LYS 22 HA LYS 22 10.749 5.335 -1.305 420 1HB LYS 22 1HB LYS 22 8.496 3.715 -0.170 421 2HB LYS 22 2HB LYS 22 10.086 3.596 0.566 422 1HG LYS 22 1HG LYS 22 8.659 6.205 0.154 423 2HG LYS 22 2HG LYS 22 8.502 5.230 1.617 424 1HD LYS 22 1HD LYS 22 11.108 6.269 0.511 425 2HD LYS 22 2HD LYS 22 10.195 7.031 1.814 426 1HE LYS 22 1HE LYS 22 10.431 4.978 3.153 427 2HE LYS 22 2HE LYS 22 11.377 4.252 1.855 428 1HZ LYS 22 1HZ LYS 22 12.792 6.418 2.187 429 2HZ LYS 22 2HZ LYS 22 12.119 6.358 3.747 430 3HZ LYS 22 3HZ LYS 22 13.040 5.055 3.169 431 H VAL 23 H VAL 23 9.184 2.256 -2.136 432 HA VAL 23 HA VAL 23 11.369 0.567 -1.776 433 HB VAL 23 HB VAL 23 9.243 0.301 -3.918 434 1HG1 VAL 23 1HG1 VAL 23 11.450 -1.187 -3.734 435 2HG1 VAL 23 2HG1 VAL 23 10.425 -2.064 -2.597 436 3HG1 VAL 23 3HG1 VAL 23 9.896 -1.835 -4.263 437 1HG2 VAL 23 1HG2 VAL 23 8.458 0.618 -1.478 438 2HG2 VAL 23 2HG2 VAL 23 7.811 -0.738 -2.403 439 3HG2 VAL 23 3HG2 VAL 23 9.093 -1.008 -1.222 440 H GLN 24 H GLN 24 10.311 2.239 -4.737 441 HA GLN 24 HA GLN 24 12.467 1.308 -6.317 442 1HB GLN 24 1HB GLN 24 10.612 3.657 -6.676 443 2HB GLN 24 2HB GLN 24 11.760 3.114 -7.891 444 1HG GLN 24 1HG GLN 24 9.447 1.532 -6.784 445 2HG GLN 24 2HG GLN 24 9.538 2.284 -8.376 446 1HE2 GLN 24 1HE2 GLN 24 10.697 -1.436 -8.029 447 2HE2 GLN 24 2HE2 GLN 24 9.605 -0.590 -6.978 448 H ALA 25 H ALA 25 12.089 4.097 -4.222 449 HA ALA 25 HA ALA 25 14.389 5.485 -5.231 450 1HB ALA 25 1HB ALA 25 12.512 5.852 -2.970 451 2HB ALA 25 2HB ALA 25 14.121 6.560 -2.792 452 3HB ALA 25 3HB ALA 25 13.100 7.016 -4.161 453 H LEU 26 H LEU 26 13.712 3.353 -2.513 454 HA LEU 26 HA LEU 26 16.273 3.462 -1.338 455 1HB LEU 26 1HB LEU 26 14.168 1.296 -1.285 456 2HB LEU 26 2HB LEU 26 15.606 1.297 -0.282 457 HG LEU 26 HG LEU 26 13.454 3.407 -0.204 458 1HD1 LEU 26 1HD1 LEU 26 13.449 0.810 0.875 459 2HD1 LEU 26 2HD1 LEU 26 13.754 1.916 2.211 460 3HD1 LEU 26 3HD1 LEU 26 12.324 2.127 1.203 461 1HD2 LEU 26 1HD2 LEU 26 15.918 2.939 1.453 462 2HD2 LEU 26 2HD2 LEU 26 15.575 4.319 0.407 463 3HD2 LEU 26 3HD2 LEU 26 14.630 4.067 1.875 464 H ARG 27 H ARG 27 14.813 1.218 -3.671 465 HA ARG 27 HA ARG 27 17.118 -0.398 -3.929 466 1HB ARG 27 1HB ARG 27 14.570 -0.068 -5.425 467 2HB ARG 27 2HB ARG 27 15.889 -0.921 -6.224 468 1HG ARG 27 1HG ARG 27 15.910 -2.621 -4.656 469 2HG ARG 27 2HG ARG 27 15.070 -1.650 -3.447 470 1HD ARG 27 1HD ARG 27 13.006 -1.879 -4.553 471 2HD ARG 27 2HD ARG 27 13.771 -2.484 -6.019 472 HE ARG 27 HE ARG 27 13.027 -3.999 -3.708 473 1HH1 ARG 27 1HH1 ARG 27 15.171 -3.887 -6.487 474 2HH1 ARG 27 2HH1 ARG 27 15.639 -5.554 -6.338 475 1HH2 ARG 27 1HH2 ARG 27 13.649 -6.181 -3.523 476 2HH2 ARG 27 2HH2 ARG 27 14.781 -6.854 -4.667 477 H HIS 28 H HIS 28 16.311 2.674 -5.190 478 HA HIS 28 HA HIS 28 18.147 2.573 -7.426 479 1HB HIS 28 1HB HIS 28 16.050 3.959 -7.399 480 2HB HIS 28 2HB HIS 28 16.785 4.962 -6.158 481 HD1 HIS 28 HD1 HIS 28 16.088 6.639 -8.379 482 HD2 HIS 28 HD2 HIS 28 19.552 4.340 -8.523 483 HE1 HIS 28 HE1 HIS 28 17.577 7.698 -10.129 484 H LYS 29 H LYS 29 17.971 4.017 -4.224 485 HA LYS 29 HA LYS 29 20.548 5.246 -4.312 486 1HB LYS 29 1HB LYS 29 18.683 6.045 -2.888 487 2HB LYS 29 2HB LYS 29 18.776 4.559 -1.960 488 1HG LYS 29 1HG LYS 29 21.115 5.181 -1.348 489 2HG LYS 29 2HG LYS 29 20.829 6.747 -2.111 490 1HD LYS 29 1HD LYS 29 20.448 6.869 0.301 491 2HD LYS 29 2HD LYS 29 18.950 7.141 -0.591 492 1HE LYS 29 1HE LYS 29 18.368 4.757 -0.236 493 2HE LYS 29 2HE LYS 29 19.807 4.591 0.767 494 1HZ LYS 29 1HZ LYS 29 18.829 6.469 2.132 495 2HZ LYS 29 2HZ LYS 29 17.378 6.196 1.295 496 3HZ LYS 29 3HZ LYS 29 18.053 4.962 2.246 497 H CYS 30 H CYS 30 19.220 2.375 -2.753 498 HA CYS 30 HA CYS 30 21.854 1.124 -2.709 499 1HB CYS 30 1HB CYS 30 21.766 2.245 -0.565 500 2HB CYS 30 2HB CYS 30 20.143 1.646 -0.264 501 H GLY 31 H GLY 31 20.957 -0.278 -4.276 502 1HA GLY 31 1HA GLY 31 18.574 -1.795 -3.586 503 2HA GLY 31 2HA GLY 31 19.471 -1.888 -5.095 504 1HN NH2 32 1HN NH2 32 18.501 -3.859 -2.956 505 2HN NH2 32 2HN NH2 32 19.886 -4.864 -2.687 Start of MODEL 8 1 1H ACE 0 1H ACE 0 -18.489 1.667 -7.673 2 2H ACE 0 2H ACE 0 -17.445 0.242 -7.645 3 3H ACE 0 3H ACE 0 -17.113 1.602 -6.566 4 H GLU 1 H GLU 1 -18.765 -1.344 -6.958 5 HA GLU 1 HA GLU 1 -20.767 -0.966 -4.949 6 1HB GLU 1 1HB GLU 1 -20.961 -2.633 -6.793 7 2HB GLU 1 2HB GLU 1 -19.640 -3.543 -6.075 8 1HG GLU 1 1HG GLU 1 -21.829 -4.495 -5.538 9 2HG GLU 1 2HG GLU 1 -20.953 -3.969 -4.100 10 H VAL 2 H VAL 2 -20.820 -2.146 -2.901 11 HA VAL 2 HA VAL 2 -18.645 -1.653 -1.258 12 HB VAL 2 HB VAL 2 -20.761 -3.762 -0.806 13 1HG1 VAL 2 1HG1 VAL 2 -18.531 -3.343 0.669 14 2HG1 VAL 2 2HG1 VAL 2 -19.666 -2.241 1.450 15 3HG1 VAL 2 3HG1 VAL 2 -20.053 -3.957 1.319 16 1HG2 VAL 2 1HG2 VAL 2 -20.973 -0.910 -0.999 17 2HG2 VAL 2 2HG2 VAL 2 -22.239 -2.108 -0.710 18 3HG2 VAL 2 3HG2 VAL 2 -21.339 -1.430 0.648 19 H ALA 3 H ALA 3 -19.662 -4.804 -2.597 20 HA ALA 3 HA ALA 3 -17.594 -6.361 -1.579 21 1HB ALA 3 1HB ALA 3 -19.655 -7.178 -2.732 22 2HB ALA 3 2HB ALA 3 -18.895 -6.753 -4.265 23 3HB ALA 3 3HB ALA 3 -18.169 -7.984 -3.233 24 H GLN 4 H GLN 4 -17.691 -4.412 -4.515 25 HA GLN 4 HA GLN 4 -15.220 -5.272 -5.605 26 1HB GLN 4 1HB GLN 4 -16.573 -2.594 -5.927 27 2HB GLN 4 2HB GLN 4 -15.371 -3.287 -7.005 28 1HG GLN 4 1HG GLN 4 -18.099 -4.453 -6.512 29 2HG GLN 4 2HG GLN 4 -17.682 -3.412 -7.871 30 1HE2 GLN 4 1HE2 GLN 4 -16.616 -6.042 -9.810 31 2HE2 GLN 4 2HE2 GLN 4 -17.234 -4.433 -9.669 32 H LEU 5 H LEU 5 -16.146 -2.551 -3.560 33 HA LEU 5 HA LEU 5 -13.566 -1.410 -3.408 34 1HB LEU 5 1HB LEU 5 -16.023 -1.199 -1.697 35 2HB LEU 5 2HB LEU 5 -14.558 -0.306 -1.326 36 HG LEU 5 HG LEU 5 -16.112 -0.075 -3.906 37 1HD1 LEU 5 1HD1 LEU 5 -17.062 0.788 -1.584 38 2HD1 LEU 5 2HD1 LEU 5 -15.979 2.135 -1.937 39 3HD1 LEU 5 3HD1 LEU 5 -17.251 1.704 -3.079 40 1HD2 LEU 5 1HD2 LEU 5 -13.686 1.316 -2.814 41 2HD2 LEU 5 2HD2 LEU 5 -13.899 0.532 -4.377 42 3HD2 LEU 5 3HD2 LEU 5 -14.710 2.061 -4.039 43 H GLU 6 H GLU 6 -15.267 -3.818 -1.494 44 HA GLU 6 HA GLU 6 -13.419 -4.026 0.628 45 1HB GLU 6 1HB GLU 6 -15.442 -5.917 -0.554 46 2HB GLU 6 2HB GLU 6 -14.407 -6.405 0.778 47 1HG GLU 6 1HG GLU 6 -16.156 -3.970 0.895 48 2HG GLU 6 2HG GLU 6 -16.714 -5.573 1.370 49 H LYS 7 H LYS 7 -13.678 -5.749 -2.483 50 HA LYS 7 HA LYS 7 -11.431 -7.411 -1.956 51 1HB LYS 7 1HB LYS 7 -11.646 -8.186 -4.196 52 2HB LYS 7 2HB LYS 7 -13.266 -7.982 -3.537 53 1HG LYS 7 1HG LYS 7 -13.601 -5.999 -4.729 54 2HG LYS 7 2HG LYS 7 -11.891 -5.904 -5.130 55 1HD LYS 7 1HD LYS 7 -13.196 -6.647 -7.063 56 2HD LYS 7 2HD LYS 7 -12.109 -7.925 -6.512 57 1HE LYS 7 1HE LYS 7 -13.968 -8.964 -5.292 58 2HE LYS 7 2HE LYS 7 -15.052 -7.700 -5.871 59 1HZ LYS 7 1HZ LYS 7 -13.878 -8.692 -8.132 60 2HZ LYS 7 2HZ LYS 7 -14.160 -10.069 -7.185 61 3HZ LYS 7 3HZ LYS 7 -15.447 -9.039 -7.578 62 H GLU 8 H GLU 8 -11.842 -4.224 -3.130 63 HA GLU 8 HA GLU 8 -9.242 -4.009 -4.339 64 1HB GLU 8 1HB GLU 8 -11.091 -2.634 -5.133 65 2HB GLU 8 2HB GLU 8 -11.283 -1.925 -3.535 66 1HG GLU 8 1HG GLU 8 -10.155 -0.387 -4.960 67 2HG GLU 8 2HG GLU 8 -9.038 -0.955 -3.726 68 H VAL 9 H VAL 9 -10.778 -3.164 -1.279 69 HA VAL 9 HA VAL 9 -8.630 -1.762 -0.115 70 HB VAL 9 HB VAL 9 -10.909 -3.328 1.118 71 1HG1 VAL 9 1HG1 VAL 9 -8.470 -2.478 2.386 72 2HG1 VAL 9 2HG1 VAL 9 -9.847 -1.601 3.055 73 3HG1 VAL 9 3HG1 VAL 9 -9.834 -3.364 3.068 74 1HG2 VAL 9 1HG2 VAL 9 -10.585 -0.662 0.115 75 2HG2 VAL 9 2HG2 VAL 9 -12.035 -1.455 0.725 76 3HG2 VAL 9 3HG2 VAL 9 -10.958 -0.613 1.837 77 H ALA 10 H ALA 10 -9.590 -5.157 -0.035 78 HA ALA 10 HA ALA 10 -7.473 -6.071 1.584 79 1HB ALA 10 1HB ALA 10 -9.522 -7.368 1.180 80 2HB ALA 10 2HB ALA 10 -9.027 -7.602 -0.496 81 3HB ALA 10 3HB ALA 10 -8.067 -8.296 0.811 82 H GLN 11 H GLN 11 -7.724 -5.357 -1.807 83 HA GLN 11 HA GLN 11 -5.377 -6.753 -2.639 84 1HB GLN 11 1HB GLN 11 -7.385 -5.841 -4.056 85 2HB GLN 11 2HB GLN 11 -6.465 -4.346 -4.067 86 1HG GLN 11 1HG GLN 11 -5.903 -5.470 -6.050 87 2HG GLN 11 2HG GLN 11 -4.527 -5.666 -4.968 88 1HE2 GLN 11 1HE2 GLN 11 -6.655 -9.053 -4.730 89 2HE2 GLN 11 2HE2 GLN 11 -7.187 -7.546 -4.062 90 H ALA 12 H ALA 12 -6.141 -3.396 -1.830 91 HA ALA 12 HA ALA 12 -3.551 -2.364 -2.262 92 1HB ALA 12 1HB ALA 12 -5.497 -0.909 -2.129 93 2HB ALA 12 2HB ALA 12 -5.699 -1.326 -0.425 94 3HB ALA 12 3HB ALA 12 -4.269 -0.436 -0.954 95 H GLU 13 H GLU 13 -5.189 -3.543 0.646 96 HA GLU 13 HA GLU 13 -3.111 -3.068 2.470 97 1HB GLU 13 1HB GLU 13 -5.443 -4.942 2.393 98 2HB GLU 13 2HB GLU 13 -4.229 -5.141 3.646 99 1HG GLU 13 1HG GLU 13 -5.752 -2.599 3.129 100 2HG GLU 13 2HG GLU 13 -6.196 -3.806 4.333 101 H ALA 14 H ALA 14 -3.721 -5.729 0.244 102 HA ALA 14 HA ALA 14 -1.779 -7.507 1.251 103 1HB ALA 14 1HB ALA 14 -3.656 -7.799 -0.591 104 2HB ALA 14 2HB ALA 14 -2.315 -7.429 -1.673 105 3HB ALA 14 3HB ALA 14 -2.210 -8.806 -0.579 106 H GLU 15 H GLU 15 -1.621 -5.041 -1.315 107 HA GLU 15 HA GLU 15 1.120 -5.440 -1.906 108 1HB GLU 15 1HB GLU 15 -0.711 -3.087 -2.320 109 2HB GLU 15 2HB GLU 15 0.980 -3.052 -2.791 110 1HG GLU 15 1HG GLU 15 0.507 -5.084 -4.193 111 2HG GLU 15 2HG GLU 15 -1.200 -4.793 -3.869 112 H ASN 16 H ASN 16 -0.600 -3.040 0.018 113 HA ASN 16 HA ASN 16 1.460 -1.508 0.985 114 1HB ASN 16 1HB ASN 16 -1.033 -1.219 1.328 115 2HB ASN 16 2HB ASN 16 -0.924 -2.406 2.616 116 1HD2 ASN 16 1HD2 ASN 16 -0.202 1.408 3.370 117 2HD2 ASN 16 2HD2 ASN 16 -0.953 0.804 1.927 118 H TYR 17 H TYR 17 0.144 -4.469 2.427 119 HA TYR 17 HA TYR 17 1.759 -4.626 4.684 120 1HB TYR 17 1HB TYR 17 -0.262 -6.047 4.119 121 2HB TYR 17 2HB TYR 17 0.783 -6.983 3.060 122 HD1 TYR 17 HD1 TYR 17 1.014 -5.682 6.560 123 HD2 TYR 17 HD2 TYR 17 1.386 -9.011 3.940 124 HE1 TYR 17 HE1 TYR 17 1.645 -7.103 8.466 125 HE2 TYR 17 HE2 TYR 17 2.020 -10.441 5.834 126 HH TYR 17 HH TYR 17 2.993 -9.278 8.776 127 H GLN 18 H GLN 18 2.361 -5.691 1.380 128 HA GLN 18 HA GLN 18 4.860 -6.963 2.015 129 1HB GLN 18 1HB GLN 18 3.640 -6.175 -0.636 130 2HB GLN 18 2HB GLN 18 5.094 -7.145 -0.449 131 1HG GLN 18 1HG GLN 18 3.830 -8.889 0.642 132 2HG GLN 18 2HG GLN 18 2.367 -7.906 0.570 133 1HE2 GLN 18 1HE2 GLN 18 1.474 -9.173 -2.510 134 2HE2 GLN 18 2HE2 GLN 18 1.035 -8.471 -0.987 135 H LEU 19 H LEU 19 3.849 -3.896 0.564 136 HA LEU 19 HA LEU 19 6.338 -2.936 -0.233 137 1HB LEU 19 1HB LEU 19 4.149 -1.227 0.939 138 2HB LEU 19 2HB LEU 19 5.398 -0.724 -0.179 139 HG LEU 19 HG LEU 19 3.016 -2.470 -0.759 140 1HD1 LEU 19 1HD1 LEU 19 2.803 0.041 -0.632 141 2HD1 LEU 19 2HD1 LEU 19 3.849 0.106 -2.050 142 3HD1 LEU 19 3HD1 LEU 19 2.289 -0.713 -2.142 143 1HD2 LEU 19 1HD2 LEU 19 5.569 -2.517 -2.024 144 2HD2 LEU 19 2HD2 LEU 19 4.109 -3.423 -2.425 145 3HD2 LEU 19 3HD2 LEU 19 4.383 -1.830 -3.134 146 H GLU 20 H GLU 20 4.685 -2.465 2.893 147 HA GLU 20 HA GLU 20 6.681 -0.885 4.051 148 1HB GLU 20 1HB GLU 20 4.775 -2.774 5.444 149 2HB GLU 20 2HB GLU 20 5.681 -1.478 6.215 150 1HG GLU 20 1HG GLU 20 4.500 0.081 4.576 151 2HG GLU 20 2HG GLU 20 3.412 -1.270 4.267 152 H GLN 21 H GLN 21 6.349 -4.391 3.895 153 HA GLN 21 HA GLN 21 8.499 -4.961 5.664 154 1HB GLN 21 1HB GLN 21 7.299 -6.625 3.440 155 2HB GLN 21 2HB GLN 21 8.431 -7.226 4.646 156 1HG GLN 21 1HG GLN 21 6.808 -6.699 6.409 157 2HG GLN 21 2HG GLN 21 5.673 -6.141 5.181 158 1HE2 GLN 21 1HE2 GLN 21 4.442 -9.286 4.489 159 2HE2 GLN 21 2HE2 GLN 21 4.330 -7.560 4.337 160 H GLU 22 H GLU 22 8.207 -4.661 2.166 161 HA GLU 22 HA GLU 22 10.880 -5.290 1.512 162 1HB GLU 22 1HB GLU 22 8.940 -5.272 -0.073 163 2HB GLU 22 2HB GLU 22 8.945 -3.518 0.001 164 1HG GLU 22 1HG GLU 22 10.691 -3.333 -1.383 165 2HG GLU 22 2HG GLU 22 11.512 -4.733 -0.701 166 H VAL 23 H VAL 23 9.210 -2.248 2.192 167 HA VAL 23 HA VAL 23 11.382 -0.511 1.709 168 HB VAL 23 HB VAL 23 8.884 -0.247 3.376 169 1HG1 VAL 23 1HG1 VAL 23 11.292 1.306 3.666 170 2HG1 VAL 23 2HG1 VAL 23 9.977 2.314 3.054 171 3HG1 VAL 23 3HG1 VAL 23 9.774 1.417 4.559 172 1HG2 VAL 23 1HG2 VAL 23 9.760 0.479 0.675 173 2HG2 VAL 23 2HG2 VAL 23 8.142 0.170 1.302 174 3HG2 VAL 23 3HG2 VAL 23 8.892 1.750 1.533 175 H ALA 24 H ALA 24 10.207 -2.067 4.692 176 HA ALA 24 HA ALA 24 12.058 -0.972 6.474 177 1HB ALA 24 1HB ALA 24 10.096 -2.276 7.179 178 2HB ALA 24 2HB ALA 24 10.862 -3.740 6.566 179 3HB ALA 24 3HB ALA 24 11.584 -2.868 7.917 180 H GLN 25 H GLN 25 12.272 -3.859 4.435 181 HA GLN 25 HA GLN 25 14.757 -4.778 5.378 182 1HB GLN 25 1HB GLN 25 13.180 -6.103 3.989 183 2HB GLN 25 2HB GLN 25 13.585 -5.097 2.607 184 1HG GLN 25 1HG GLN 25 15.886 -5.866 2.699 185 2HG GLN 25 2HG GLN 25 15.522 -6.831 4.128 186 1HE2 GLN 25 1HE2 GLN 25 14.495 -9.565 2.313 187 2HE2 GLN 25 2HE2 GLN 25 15.060 -8.872 3.798 188 H LEU 26 H LEU 26 13.942 -2.689 2.613 189 HA LEU 26 HA LEU 26 16.602 -2.284 1.772 190 1HB LEU 26 1HB LEU 26 14.198 -0.498 1.403 191 2HB LEU 26 2HB LEU 26 15.718 -0.332 0.552 192 HG LEU 26 HG LEU 26 13.878 -2.718 0.342 193 1HD1 LEU 26 1HD1 LEU 26 13.051 -0.560 -0.665 194 2HD1 LEU 26 2HD1 LEU 26 14.454 -0.614 -1.731 195 3HD1 LEU 26 3HD1 LEU 26 13.247 -1.899 -1.794 196 1HD2 LEU 26 1HD2 LEU 26 16.626 -2.401 -0.287 197 2HD2 LEU 26 2HD2 LEU 26 15.577 -3.783 -0.604 198 3HD2 LEU 26 3HD2 LEU 26 15.723 -2.489 -1.799 199 H GLU 27 H GLU 27 14.509 -0.386 3.924 200 HA GLU 27 HA GLU 27 16.289 1.743 4.401 201 1HB GLU 27 1HB GLU 27 14.065 0.557 6.065 202 2HB GLU 27 2HB GLU 27 14.959 1.980 6.568 203 1HG GLU 27 1HG GLU 27 13.540 1.847 3.933 204 2HG GLU 27 2HG GLU 27 12.722 2.325 5.419 205 H HIS 28 H HIS 28 15.859 -1.353 6.005 206 HA HIS 28 HA HIS 28 17.654 -0.854 8.144 207 1HB HIS 28 1HB HIS 28 15.827 -2.477 8.279 208 2HB HIS 28 2HB HIS 28 16.587 -3.457 7.036 209 HD1 HIS 28 HD1 HIS 28 17.934 -2.035 10.339 210 HD2 HIS 28 HD2 HIS 28 17.564 -5.598 8.227 211 HE1 HIS 28 HE1 HIS 28 19.039 -3.823 11.755 212 H GLU 29 H GLU 29 18.042 -2.318 4.951 213 HA GLU 29 HA GLU 29 20.755 -3.124 5.570 214 1HB GLU 29 1HB GLU 29 19.139 -3.295 3.031 215 2HB GLU 29 2HB GLU 29 20.790 -3.882 3.183 216 1HG GLU 29 1HG GLU 29 18.434 -4.855 4.789 217 2HG GLU 29 2HG GLU 29 19.138 -5.674 3.395 218 H CYS 30 H CYS 30 19.144 -0.511 3.943 219 HA CYS 30 HA CYS 30 21.592 0.448 2.721 220 1HB CYS 30 1HB CYS 30 19.484 0.749 1.532 221 2HB CYS 30 2HB CYS 30 18.842 1.695 2.869 222 H GLY 31 H GLY 31 19.557 1.267 5.483 223 1HA GLY 31 1HA GLY 31 21.528 3.335 6.212 224 2HA GLY 31 2HA GLY 31 19.853 3.323 6.744 225 1HN NH2 32 1HN NH2 32 21.824 0.460 6.675 226 2HN NH2 32 2HN NH2 32 21.951 0.264 8.391 227 1H ACE 0 1H ACE 0 -17.786 -1.693 5.952 228 2H ACE 0 2H ACE 0 -18.887 -0.803 7.009 229 3H ACE 0 3H ACE 0 -17.448 -0.008 6.364 230 H GLU 1 H GLU 1 -19.026 1.614 5.608 231 HA GLU 1 HA GLU 1 -20.825 0.851 3.491 232 1HB GLU 1 1HB GLU 1 -21.205 3.335 3.311 233 2HB GLU 1 2HB GLU 1 -21.619 2.615 4.859 234 1HG GLU 1 1HG GLU 1 -19.494 3.431 5.769 235 2HG GLU 1 2HG GLU 1 -19.125 4.169 4.211 236 H VAL 2 H VAL 2 -20.800 2.172 1.437 237 HA VAL 2 HA VAL 2 -18.517 1.585 -0.067 238 HB VAL 2 HB VAL 2 -20.876 3.391 -0.552 239 1HG1 VAL 2 1HG1 VAL 2 -18.345 3.715 -1.779 240 2HG1 VAL 2 2HG1 VAL 2 -19.438 3.013 -2.974 241 3HG1 VAL 2 3HG1 VAL 2 -19.866 4.517 -2.168 242 1HG2 VAL 2 1HG2 VAL 2 -20.980 0.851 -0.695 243 2HG2 VAL 2 2HG2 VAL 2 -21.563 1.754 -2.092 244 3HG2 VAL 2 3HG2 VAL 2 -19.974 1.002 -2.136 245 H GLN 3 H GLN 3 -19.697 4.670 1.215 246 HA GLN 3 HA GLN 3 -17.588 6.292 0.357 247 1HB GLN 3 1HB GLN 3 -19.753 7.088 1.293 248 2HB GLN 3 2HB GLN 3 -19.223 6.567 2.885 249 1HG GLN 3 1HG GLN 3 -18.880 8.894 2.759 250 2HG GLN 3 2HG GLN 3 -17.297 8.127 2.672 251 1HE2 GLN 3 1HE2 GLN 3 -18.467 10.641 -0.173 252 2HE2 GLN 3 2HE2 GLN 3 -19.269 10.423 1.345 253 H ALA 4 H ALA 4 -17.975 4.271 3.196 254 HA ALA 4 HA ALA 4 -15.702 5.122 4.610 255 1HB ALA 4 1HB ALA 4 -17.642 2.952 4.784 256 2HB ALA 4 2HB ALA 4 -16.038 2.517 5.379 257 3HB ALA 4 3HB ALA 4 -16.888 3.906 6.065 258 H LEU 5 H LEU 5 -16.247 2.441 2.376 259 HA LEU 5 HA LEU 5 -13.626 1.403 2.525 260 1HB LEU 5 1HB LEU 5 -15.753 1.093 0.416 261 2HB LEU 5 2HB LEU 5 -14.263 0.169 0.462 262 HG LEU 5 HG LEU 5 -16.355 0.147 2.636 263 1HD1 LEU 5 1HD1 LEU 5 -16.254 -1.202 0.105 264 2HD1 LEU 5 2HD1 LEU 5 -16.146 -2.364 1.427 265 3HD1 LEU 5 3HD1 LEU 5 -17.503 -1.244 1.347 266 1HD2 LEU 5 1HD2 LEU 5 -13.666 -0.576 2.709 267 2HD2 LEU 5 2HD2 LEU 5 -14.920 -1.017 3.869 268 3HD2 LEU 5 3HD2 LEU 5 -14.544 -2.094 2.525 269 H LYS 6 H LYS 6 -15.095 3.859 0.476 270 HA LYS 6 HA LYS 6 -13.015 3.968 -1.434 271 1HB LYS 6 1HB LYS 6 -14.970 6.084 -0.518 272 2HB LYS 6 2HB LYS 6 -13.882 6.280 -1.888 273 1HG LYS 6 1HG LYS 6 -14.932 4.430 -3.036 274 2HG LYS 6 2HG LYS 6 -15.963 4.117 -1.640 275 1HD LYS 6 1HD LYS 6 -17.258 5.305 -3.252 276 2HD LYS 6 2HD LYS 6 -16.914 6.412 -1.924 277 1HE LYS 6 1HE LYS 6 -15.102 7.413 -3.226 278 2HE LYS 6 2HE LYS 6 -15.429 6.296 -4.550 279 1HZ LYS 6 1HZ LYS 6 -17.602 8.006 -3.548 280 2HZ LYS 6 2HZ LYS 6 -16.430 8.681 -4.571 281 3HZ LYS 6 3HZ LYS 6 -17.364 7.368 -5.102 282 H LYS 7 H LYS 7 -13.541 5.604 1.651 283 HA LYS 7 HA LYS 7 -11.229 7.249 1.484 284 1HB LYS 7 1HB LYS 7 -13.160 6.489 3.611 285 2HB LYS 7 2HB LYS 7 -11.591 7.087 4.137 286 1HG LYS 7 1HG LYS 7 -13.266 8.865 4.008 287 2HG LYS 7 2HG LYS 7 -11.925 9.140 2.898 288 1HD LYS 7 1HD LYS 7 -13.391 8.031 1.125 289 2HD LYS 7 2HD LYS 7 -14.718 8.226 2.272 290 1HE LYS 7 1HE LYS 7 -14.366 10.622 2.323 291 2HE LYS 7 2HE LYS 7 -12.971 10.466 1.256 292 1HZ LYS 7 1HZ LYS 7 -15.626 9.498 0.407 293 2HZ LYS 7 2HZ LYS 7 -15.218 11.133 0.259 294 3HZ LYS 7 3HZ LYS 7 -14.305 9.957 -0.547 295 H ARG 8 H ARG 8 -11.881 4.017 2.651 296 HA ARG 8 HA ARG 8 -9.423 3.525 3.949 297 1HB ARG 8 1HB ARG 8 -11.465 2.100 4.144 298 2HB ARG 8 2HB ARG 8 -11.221 1.574 2.487 299 1HG ARG 8 1HG ARG 8 -10.296 -0.169 3.617 300 2HG ARG 8 2HG ARG 8 -8.870 0.848 3.398 301 1HD ARG 8 1HD ARG 8 -8.929 1.597 5.617 302 2HD ARG 8 2HD ARG 8 -10.589 1.056 5.848 303 HE ARG 8 HE ARG 8 -9.829 -1.064 6.290 304 1HH1 ARG 8 1HH1 ARG 8 -7.145 0.909 5.173 305 2HH1 ARG 8 2HH1 ARG 8 -5.969 -0.344 5.452 306 1HH2 ARG 8 1HH2 ARG 8 -8.260 -2.682 6.660 307 2HH2 ARG 8 2HH2 ARG 8 -6.590 -2.349 6.283 308 H VAL 9 H VAL 9 -10.586 2.948 0.657 309 HA VAL 9 HA VAL 9 -8.258 1.800 -0.386 310 HB VAL 9 HB VAL 9 -10.452 3.351 -1.767 311 1HG1 VAL 9 1HG1 VAL 9 -7.903 2.367 -2.802 312 2HG1 VAL 9 2HG1 VAL 9 -9.301 1.767 -3.688 313 3HG1 VAL 9 3HG1 VAL 9 -9.052 3.504 -3.511 314 1HG2 VAL 9 1HG2 VAL 9 -9.948 0.483 -1.148 315 2HG2 VAL 9 2HG2 VAL 9 -11.449 1.408 -1.078 316 3HG2 VAL 9 3HG2 VAL 9 -10.800 0.897 -2.636 317 H GLN 10 H GLN 10 -9.335 5.204 -0.405 318 HA GLN 10 HA GLN 10 -7.108 6.175 -1.828 319 1HB GLN 10 1HB GLN 10 -8.871 7.647 0.134 320 2HB GLN 10 2HB GLN 10 -7.765 8.397 -1.010 321 1HG GLN 10 1HG GLN 10 -10.155 6.714 -1.717 322 2HG GLN 10 2HG GLN 10 -10.067 8.470 -1.796 323 1HE2 GLN 10 1HE2 GLN 10 -7.324 7.657 -4.414 324 2HE2 GLN 10 2HE2 GLN 10 -7.144 7.989 -2.728 325 H ALA 11 H ALA 11 -7.671 5.756 1.649 326 HA ALA 11 HA ALA 11 -5.325 7.073 2.518 327 1HB ALA 11 1HB ALA 11 -7.464 5.764 3.745 328 2HB ALA 11 2HB ALA 11 -6.034 4.847 4.221 329 3HB ALA 11 3HB ALA 11 -6.117 6.577 4.545 330 H LEU 12 H LEU 12 -6.023 3.764 1.573 331 HA LEU 12 HA LEU 12 -3.456 2.710 2.172 332 1HB LEU 12 1HB LEU 12 -5.724 1.768 0.440 333 2HB LEU 12 2HB LEU 12 -4.211 0.895 0.518 334 HG LEU 12 HG LEU 12 -5.760 1.524 3.009 335 1HD1 LEU 12 1HD1 LEU 12 -7.275 0.347 1.469 336 2HD1 LEU 12 2HD1 LEU 12 -6.072 -0.925 1.276 337 3HD1 LEU 12 3HD1 LEU 12 -6.820 -0.655 2.847 338 1HD2 LEU 12 1HD2 LEU 12 -3.635 -0.440 2.199 339 2HD2 LEU 12 2HD2 LEU 12 -3.555 0.809 3.441 340 3HD2 LEU 12 3HD2 LEU 12 -4.572 -0.610 3.683 341 H LYS 13 H LYS 13 -5.013 3.783 -0.836 342 HA LYS 13 HA LYS 13 -2.899 3.332 -2.591 343 1HB LYS 13 1HB LYS 13 -5.349 4.936 -2.569 344 2HB LYS 13 2HB LYS 13 -4.072 5.649 -3.544 345 1HG LYS 13 1HG LYS 13 -5.602 4.190 -4.822 346 2HG LYS 13 2HG LYS 13 -3.915 3.686 -4.900 347 1HD LYS 13 1HD LYS 13 -4.346 1.977 -3.205 348 2HD LYS 13 2HD LYS 13 -6.034 2.486 -3.114 349 1HE LYS 13 1HE LYS 13 -6.402 1.843 -5.403 350 2HE LYS 13 2HE LYS 13 -4.693 1.476 -5.617 351 1HZ LYS 13 1HZ LYS 13 -6.167 0.082 -3.508 352 2HZ LYS 13 2HZ LYS 13 -6.423 -0.397 -5.113 353 3HZ LYS 13 3HZ LYS 13 -4.860 -0.453 -4.442 354 H ALA 14 H ALA 14 -3.572 6.136 -0.537 355 HA ALA 14 HA ALA 14 -1.524 7.787 -1.523 356 1HB ALA 14 1HB ALA 14 -2.814 7.680 1.200 357 2HB ALA 14 2HB ALA 14 -1.707 8.950 0.679 358 3HB ALA 14 3HB ALA 14 -3.248 8.728 -0.150 359 H ARG 15 H ARG 15 -1.553 5.439 1.142 360 HA ARG 15 HA ARG 15 1.193 5.883 1.832 361 1HB ARG 15 1HB ARG 15 -0.560 4.950 3.380 362 2HB ARG 15 2HB ARG 15 -0.509 3.460 2.448 363 1HG ARG 15 1HG ARG 15 0.865 3.042 4.274 364 2HG ARG 15 2HG ARG 15 1.992 3.426 2.972 365 1HD ARG 15 1HD ARG 15 2.115 5.746 3.810 366 2HD ARG 15 2HD ARG 15 1.056 5.299 5.148 367 HE ARG 15 HE ARG 15 3.414 3.663 4.952 368 1HH1 ARG 15 1HH1 ARG 15 2.078 6.640 6.244 369 2HH1 ARG 15 2HH1 ARG 15 3.280 6.771 7.494 370 1HH2 ARG 15 1HH2 ARG 15 5.011 3.869 6.528 371 2HH2 ARG 15 2HH2 ARG 15 4.983 5.216 7.637 372 H ASN 16 H ASN 16 -0.565 3.517 -0.084 373 HA ASN 16 HA ASN 16 1.520 1.767 -0.696 374 1HB ASN 16 1HB ASN 16 -1.104 2.470 -1.946 375 2HB ASN 16 2HB ASN 16 0.015 1.477 -2.858 376 1HD2 ASN 16 1HD2 ASN 16 -1.119 -1.380 -1.298 377 2HD2 ASN 16 2HD2 ASN 16 -0.591 -0.570 -2.726 378 H TYR 17 H TYR 17 0.335 4.660 -2.355 379 HA TYR 17 HA TYR 17 2.030 4.555 -4.585 380 1HB TYR 17 1HB TYR 17 0.002 6.100 -4.110 381 2HB TYR 17 2HB TYR 17 1.161 7.131 -3.281 382 HD1 TYR 17 HD1 TYR 17 3.294 7.783 -4.709 383 HD2 TYR 17 HD2 TYR 17 -0.391 6.445 -6.357 384 HE1 TYR 17 HE1 TYR 17 3.880 8.830 -6.855 385 HE2 TYR 17 HE2 TYR 17 0.184 7.486 -8.506 386 HH TYR 17 HH TYR 17 2.431 9.770 -8.902 387 H ALA 18 H ALA 18 2.394 6.294 -1.498 388 HA ALA 18 HA ALA 18 4.944 7.350 -2.001 389 1HB ALA 18 1HB ALA 18 3.515 6.722 0.568 390 2HB ALA 18 2HB ALA 18 5.084 7.524 0.506 391 3HB ALA 18 3HB ALA 18 3.678 8.282 -0.237 392 H ALA 19 H ALA 19 3.947 4.342 -0.414 393 HA ALA 19 HA ALA 19 6.525 3.493 0.330 394 1HB ALA 19 1HB ALA 19 3.985 2.553 0.736 395 2HB ALA 19 2HB ALA 19 4.679 1.330 -0.332 396 3HB ALA 19 3HB ALA 19 5.472 1.719 1.195 397 H LYS 20 H LYS 20 4.613 2.917 -2.609 398 HA LYS 20 HA LYS 20 6.411 1.120 -3.812 399 1HB LYS 20 1HB LYS 20 4.292 2.940 -4.930 400 2HB LYS 20 2HB LYS 20 5.288 1.931 -5.975 401 1HG LYS 20 1HG LYS 20 4.499 -0.065 -4.884 402 2HG LYS 20 2HG LYS 20 3.596 0.888 -3.709 403 1HD LYS 20 1HD LYS 20 2.196 1.768 -5.538 404 2HD LYS 20 2HD LYS 20 3.088 0.757 -6.681 405 1HE LYS 20 1HE LYS 20 2.367 -1.247 -5.479 406 2HE LYS 20 2HE LYS 20 1.495 -0.252 -4.317 407 1HZ LYS 20 1HZ LYS 20 0.088 0.533 -6.160 408 2HZ LYS 20 2HZ LYS 20 0.896 -0.521 -7.217 409 3HZ LYS 20 3HZ LYS 20 -0.020 -1.147 -5.934 410 H GLN 21 H GLN 21 6.405 4.594 -3.558 411 HA GLN 21 HA GLN 21 8.442 4.946 -5.581 412 1HB GLN 21 1HB GLN 21 7.739 6.922 -3.397 413 2HB GLN 21 2HB GLN 21 8.520 7.257 -4.931 414 1HG GLN 21 1HG GLN 21 5.643 6.570 -4.437 415 2HG GLN 21 2HG GLN 21 6.312 8.070 -5.077 416 1HE2 GLN 21 1HE2 GLN 21 5.122 5.233 -7.538 417 2HE2 GLN 21 2HE2 GLN 21 4.700 5.384 -5.862 418 H LYS 22 H LYS 22 8.213 4.794 -2.078 419 HA LYS 22 HA LYS 22 10.898 5.298 -1.470 420 1HB LYS 22 1HB LYS 22 8.691 3.843 -0.057 421 2HB LYS 22 2HB LYS 22 10.329 3.739 0.571 422 1HG LYS 22 1HG LYS 22 10.375 6.238 0.632 423 2HG LYS 22 2HG LYS 22 8.660 6.214 0.214 424 1HD LYS 22 1HD LYS 22 8.868 6.431 2.595 425 2HD LYS 22 2HD LYS 22 8.241 4.824 2.227 426 1HE LYS 22 1HE LYS 22 9.877 4.559 3.924 427 2HE LYS 22 2HE LYS 22 10.597 3.973 2.427 428 1HZ LYS 22 1HZ LYS 22 11.646 6.227 2.221 429 2HZ LYS 22 2HZ LYS 22 11.121 6.550 3.797 430 3HZ LYS 22 3HZ LYS 22 12.220 5.287 3.513 431 H VAL 23 H VAL 23 9.204 2.247 -2.153 432 HA VAL 23 HA VAL 23 11.297 0.480 -1.720 433 HB VAL 23 HB VAL 23 9.152 0.318 -3.852 434 1HG1 VAL 23 1HG1 VAL 23 11.336 -1.531 -3.074 435 2HG1 VAL 23 2HG1 VAL 23 9.760 -2.233 -3.441 436 3HG1 VAL 23 3HG1 VAL 23 10.591 -1.254 -4.648 437 1HG2 VAL 23 1HG2 VAL 23 8.929 0.149 -1.080 438 2HG2 VAL 23 2HG2 VAL 23 7.742 -0.379 -2.270 439 3HG2 VAL 23 3HG2 VAL 23 8.919 -1.525 -1.634 440 H GLN 24 H GLN 24 10.431 2.098 -4.788 441 HA GLN 24 HA GLN 24 12.655 1.100 -6.211 442 1HB GLN 24 1HB GLN 24 10.935 3.530 -6.720 443 2HB GLN 24 2HB GLN 24 12.100 2.877 -7.862 444 1HG GLN 24 1HG GLN 24 9.658 1.459 -6.813 445 2HG GLN 24 2HG GLN 24 9.833 2.191 -8.406 446 1HE2 GLN 24 1HE2 GLN 24 11.150 -0.662 -9.808 447 2HE2 GLN 24 2HE2 GLN 24 10.337 0.858 -9.971 448 H ALA 25 H ALA 25 12.125 4.049 -4.360 449 HA ALA 25 HA ALA 25 14.519 5.371 -5.081 450 1HB ALA 25 1HB ALA 25 12.508 5.665 -2.921 451 2HB ALA 25 2HB ALA 25 14.078 6.434 -2.688 452 3HB ALA 25 3HB ALA 25 13.094 6.847 -4.093 453 H LEU 26 H LEU 26 13.713 3.267 -2.335 454 HA LEU 26 HA LEU 26 16.244 3.406 -1.086 455 1HB LEU 26 1HB LEU 26 14.230 1.160 -0.982 456 2HB LEU 26 2HB LEU 26 15.534 1.431 0.155 457 HG LEU 26 HG LEU 26 13.191 3.291 -0.253 458 1HD1 LEU 26 1HD1 LEU 26 13.639 0.974 1.530 459 2HD1 LEU 26 2HD1 LEU 26 12.869 2.401 2.225 460 3HD1 LEU 26 3HD1 LEU 26 12.145 1.602 0.830 461 1HD2 LEU 26 1HD2 LEU 26 15.715 3.689 0.963 462 2HD2 LEU 26 2HD2 LEU 26 14.325 4.773 0.935 463 3HD2 LEU 26 3HD2 LEU 26 14.504 3.603 2.242 464 H ARG 27 H ARG 27 14.849 1.221 -3.492 465 HA ARG 27 HA ARG 27 17.012 -0.593 -3.592 466 1HB ARG 27 1HB ARG 27 14.762 0.081 -5.460 467 2HB ARG 27 2HB ARG 27 16.054 -0.984 -5.998 468 1HG ARG 27 1HG ARG 27 15.484 -2.624 -4.470 469 2HG ARG 27 2HG ARG 27 14.580 -1.500 -3.452 470 1HD ARG 27 1HD ARG 27 12.857 -2.553 -4.495 471 2HD ARG 27 2HD ARG 27 13.125 -1.238 -5.621 472 HE ARG 27 HE ARG 27 13.603 -4.054 -6.071 473 1HH1 ARG 27 1HH1 ARG 27 14.110 -0.790 -7.230 474 2HH1 ARG 27 2HH1 ARG 27 14.692 -1.292 -8.786 475 1HH2 ARG 27 1HH2 ARG 27 14.307 -4.730 -8.112 476 2HH2 ARG 27 2HH2 ARG 27 14.761 -3.547 -9.306 477 H HIS 28 H HIS 28 16.365 2.458 -5.171 478 HA HIS 28 HA HIS 28 18.541 2.306 -7.028 479 1HB HIS 28 1HB HIS 28 16.452 3.671 -7.342 480 2HB HIS 28 2HB HIS 28 17.018 4.736 -6.065 481 HD1 HIS 28 HD1 HIS 28 16.589 6.286 -8.457 482 HD2 HIS 28 HD2 HIS 28 20.078 4.065 -8.003 483 HE1 HIS 28 HE1 HIS 28 18.294 7.297 -10.031 484 H LYS 29 H LYS 29 17.972 3.938 -3.931 485 HA LYS 29 HA LYS 29 20.444 5.267 -3.773 486 1HB LYS 29 1HB LYS 29 18.496 5.883 -2.418 487 2HB LYS 29 2HB LYS 29 18.605 4.359 -1.551 488 1HG LYS 29 1HG LYS 29 20.739 5.007 -0.612 489 2HG LYS 29 2HG LYS 29 20.721 6.502 -1.548 490 1HD LYS 29 1HD LYS 29 20.047 6.907 0.760 491 2HD LYS 29 2HD LYS 29 18.714 7.233 -0.349 492 1HE LYS 29 1HE LYS 29 17.669 5.145 0.200 493 2HE LYS 29 2HE LYS 29 19.064 4.646 1.155 494 1HZ LYS 29 1HZ LYS 29 18.554 6.741 2.519 495 2HZ LYS 29 2HZ LYS 29 17.023 6.676 1.789 496 3HZ LYS 29 3HZ LYS 29 17.569 5.378 2.733 497 H CYS 30 H CYS 30 19.430 2.070 -2.697 498 HA CYS 30 HA CYS 30 22.252 1.357 -2.395 499 1HB CYS 30 1HB CYS 30 20.130 0.858 -0.300 500 2HB CYS 30 2HB CYS 30 21.693 0.050 -0.318 501 H GLY 31 H GLY 31 19.025 -0.101 -1.956 502 1HA GLY 31 1HA GLY 31 18.086 -1.726 -3.403 503 2HA GLY 31 2HA GLY 31 19.693 -2.049 -4.040 504 1HN NH2 32 1HN NH2 32 19.226 -4.291 -3.720 505 2HN NH2 32 2HN NH2 32 19.385 -5.001 -2.144 Start of MODEL 9 1 1H ACE 0 1H ACE 0 -18.835 1.449 -6.464 2 2H ACE 0 2H ACE 0 -17.517 0.307 -6.184 3 3H ACE 0 3H ACE 0 -17.575 1.828 -5.289 4 H GLU 1 H GLU 1 -19.156 -1.298 -5.730 5 HA GLU 1 HA GLU 1 -20.987 -0.995 -3.570 6 1HB GLU 1 1HB GLU 1 -21.360 -2.565 -5.432 7 2HB GLU 1 2HB GLU 1 -19.969 -3.504 -4.923 8 1HG GLU 1 1HG GLU 1 -21.966 -4.609 -4.212 9 2HG GLU 1 2HG GLU 1 -21.118 -3.991 -2.797 10 H VAL 2 H VAL 2 -20.940 -2.119 -1.536 11 HA VAL 2 HA VAL 2 -18.665 -1.767 -0.024 12 HB VAL 2 HB VAL 2 -20.751 -3.867 0.562 13 1HG1 VAL 2 1HG1 VAL 2 -18.576 -3.596 1.941 14 2HG1 VAL 2 2HG1 VAL 2 -19.369 -2.159 2.585 15 3HG1 VAL 2 3HG1 VAL 2 -20.122 -3.744 2.778 16 1HG2 VAL 2 1HG2 VAL 2 -21.786 -1.694 -0.036 17 2HG2 VAL 2 2HG2 VAL 2 -22.073 -2.169 1.637 18 3HG2 VAL 2 3HG2 VAL 2 -20.865 -0.940 1.268 19 H ALA 3 H ALA 3 -19.855 -4.847 -1.379 20 HA ALA 3 HA ALA 3 -17.815 -6.505 -0.467 21 1HB ALA 3 1HB ALA 3 -20.018 -7.085 -1.673 22 2HB ALA 3 2HB ALA 3 -19.075 -6.907 -3.153 23 3HB ALA 3 3HB ALA 3 -18.610 -8.109 -1.950 24 H GLN 4 H GLN 4 -17.998 -4.601 -3.439 25 HA GLN 4 HA GLN 4 -15.605 -5.502 -4.624 26 1HB GLN 4 1HB GLN 4 -16.835 -2.762 -4.867 27 2HB GLN 4 2HB GLN 4 -15.774 -3.545 -6.031 28 1HG GLN 4 1HG GLN 4 -18.562 -4.432 -5.311 29 2HG GLN 4 2HG GLN 4 -18.099 -3.558 -6.770 30 1HE2 GLN 4 1HE2 GLN 4 -17.254 -6.396 -8.521 31 2HE2 GLN 4 2HE2 GLN 4 -17.576 -4.694 -8.491 32 H LEU 5 H LEU 5 -16.364 -2.711 -2.609 33 HA LEU 5 HA LEU 5 -13.804 -1.592 -2.499 34 1HB LEU 5 1HB LEU 5 -16.151 -1.471 -0.635 35 2HB LEU 5 2HB LEU 5 -14.691 -0.532 -0.376 36 HG LEU 5 HG LEU 5 -16.413 -0.343 -2.848 37 1HD1 LEU 5 1HD1 LEU 5 -16.842 0.687 -0.220 38 2HD1 LEU 5 2HD1 LEU 5 -16.515 2.020 -1.329 39 3HD1 LEU 5 3HD1 LEU 5 -17.825 0.889 -1.670 40 1HD2 LEU 5 1HD2 LEU 5 -14.027 1.174 -1.836 41 2HD2 LEU 5 2HD2 LEU 5 -14.245 0.369 -3.390 42 3HD2 LEU 5 3HD2 LEU 5 -15.135 1.848 -3.031 43 H GLU 6 H GLU 6 -15.377 -4.023 -0.460 44 HA GLU 6 HA GLU 6 -13.404 -4.181 1.536 45 1HB GLU 6 1HB GLU 6 -15.375 -6.197 0.471 46 2HB GLU 6 2HB GLU 6 -14.246 -6.600 1.756 47 1HG GLU 6 1HG GLU 6 -16.186 -4.313 1.911 48 2HG GLU 6 2HG GLU 6 -16.538 -5.939 2.492 49 H LYS 7 H LYS 7 -13.753 -5.871 -1.561 50 HA LYS 7 HA LYS 7 -11.430 -7.489 -1.241 51 1HB LYS 7 1HB LYS 7 -12.921 -6.638 -3.725 52 2HB LYS 7 2HB LYS 7 -11.617 -7.819 -3.711 53 1HG LYS 7 1HG LYS 7 -12.930 -9.253 -2.236 54 2HG LYS 7 2HG LYS 7 -14.239 -8.070 -2.248 55 1HD LYS 7 1HD LYS 7 -13.150 -9.510 -4.669 56 2HD LYS 7 2HD LYS 7 -14.641 -9.926 -3.816 57 1HE LYS 7 1HE LYS 7 -15.595 -7.769 -4.374 58 2HE LYS 7 2HE LYS 7 -14.080 -7.270 -5.130 59 1HZ LYS 7 1HZ LYS 7 -15.818 -9.502 -6.048 60 2HZ LYS 7 2HZ LYS 7 -15.700 -7.976 -6.772 61 3HZ LYS 7 3HZ LYS 7 -14.362 -9.015 -6.774 62 H GLU 8 H GLU 8 -11.992 -4.248 -2.340 63 HA GLU 8 HA GLU 8 -9.427 -3.916 -3.579 64 1HB GLU 8 1HB GLU 8 -11.483 -2.623 -4.184 65 2HB GLU 8 2HB GLU 8 -11.392 -1.825 -2.621 66 1HG GLU 8 1HG GLU 8 -10.484 -0.363 -4.219 67 2HG GLU 8 2HG GLU 8 -9.137 -0.987 -3.270 68 H VAL 9 H VAL 9 -10.924 -3.076 -0.489 69 HA VAL 9 HA VAL 9 -8.731 -1.695 0.618 70 HB VAL 9 HB VAL 9 -11.004 -3.191 1.949 71 1HG1 VAL 9 1HG1 VAL 9 -8.897 -3.090 3.347 72 2HG1 VAL 9 2HG1 VAL 9 -9.081 -1.334 3.341 73 3HG1 VAL 9 3HG1 VAL 9 -10.330 -2.351 4.061 74 1HG2 VAL 9 1HG2 VAL 9 -10.936 -0.735 0.672 75 2HG2 VAL 9 2HG2 VAL 9 -12.161 -1.282 1.819 76 3HG2 VAL 9 3HG2 VAL 9 -10.789 -0.326 2.378 77 H ALA 10 H ALA 10 -9.767 -5.074 0.800 78 HA ALA 10 HA ALA 10 -7.644 -5.997 2.401 79 1HB ALA 10 1HB ALA 10 -9.606 -7.307 0.569 80 2HB ALA 10 2HB ALA 10 -8.250 -8.241 1.204 81 3HB ALA 10 3HB ALA 10 -9.398 -7.489 2.310 82 H GLN 11 H GLN 11 -7.885 -5.259 -0.971 83 HA GLN 11 HA GLN 11 -5.599 -6.732 -1.835 84 1HB GLN 11 1HB GLN 11 -7.537 -5.791 -3.270 85 2HB GLN 11 2HB GLN 11 -6.689 -4.258 -3.162 86 1HG GLN 11 1HG GLN 11 -6.133 -5.361 -5.227 87 2HG GLN 11 2HG GLN 11 -4.711 -5.272 -4.191 88 1HE2 GLN 11 1HE2 GLN 11 -5.799 -8.753 -5.677 89 2HE2 GLN 11 2HE2 GLN 11 -6.310 -7.195 -6.250 90 H ALA 12 H ALA 12 -6.255 -3.345 -1.075 91 HA ALA 12 HA ALA 12 -3.609 -2.415 -1.405 92 1HB ALA 12 1HB ALA 12 -6.126 -1.352 -0.335 93 2HB ALA 12 2HB ALA 12 -4.660 -0.633 0.332 94 3HB ALA 12 3HB ALA 12 -4.943 -0.609 -1.409 95 H GLU 13 H GLU 13 -5.411 -3.606 1.368 96 HA GLU 13 HA GLU 13 -3.572 -3.017 3.393 97 1HB GLU 13 1HB GLU 13 -5.708 -5.091 3.049 98 2HB GLU 13 2HB GLU 13 -4.682 -5.113 4.475 99 1HG GLU 13 1HG GLU 13 -6.114 -2.612 3.705 100 2HG GLU 13 2HG GLU 13 -6.988 -3.914 4.510 101 H ALA 14 H ALA 14 -3.871 -5.824 1.249 102 HA ALA 14 HA ALA 14 -1.809 -7.373 2.407 103 1HB ALA 14 1HB ALA 14 -3.007 -7.374 -0.361 104 2HB ALA 14 2HB ALA 14 -1.798 -8.542 0.175 105 3HB ALA 14 3HB ALA 14 -3.368 -8.465 0.976 106 H GLU 15 H GLU 15 -1.850 -5.009 -0.219 107 HA GLU 15 HA GLU 15 0.870 -5.264 -0.967 108 1HB GLU 15 1HB GLU 15 -1.013 -2.901 -1.180 109 2HB GLU 15 2HB GLU 15 0.564 -2.989 -1.949 110 1HG GLU 15 1HG GLU 15 -0.124 -4.594 -3.465 111 2HG GLU 15 2HG GLU 15 -1.508 -5.062 -2.484 112 H ASN 16 H ASN 16 -0.834 -2.967 1.105 113 HA ASN 16 HA ASN 16 1.286 -1.417 1.962 114 1HB ASN 16 1HB ASN 16 -1.225 -1.139 2.387 115 2HB ASN 16 2HB ASN 16 -1.016 -2.256 3.726 116 1HD2 ASN 16 1HD2 ASN 16 -0.343 1.593 4.240 117 2HD2 ASN 16 2HD2 ASN 16 -1.179 0.896 2.890 118 H TYR 17 H TYR 17 0.030 -4.408 3.298 119 HA TYR 17 HA TYR 17 1.653 -4.651 5.533 120 1HB TYR 17 1HB TYR 17 -0.241 -6.080 5.262 121 2HB TYR 17 2HB TYR 17 0.367 -6.707 3.737 122 HD1 TYR 17 HD1 TYR 17 2.151 -8.397 3.709 123 HD2 TYR 17 HD2 TYR 17 0.556 -6.930 7.368 124 HE1 TYR 17 HE1 TYR 17 3.164 -10.292 4.907 125 HE2 TYR 17 HE2 TYR 17 1.567 -8.817 8.573 126 HH TYR 17 HH TYR 17 2.497 -10.869 8.318 127 H GLN 18 H GLN 18 2.265 -5.755 2.192 128 HA GLN 18 HA GLN 18 4.817 -6.852 2.968 129 1HB GLN 18 1HB GLN 18 5.121 -7.336 0.560 130 2HB GLN 18 2HB GLN 18 3.642 -7.998 1.234 131 1HG GLN 18 1HG GLN 18 2.572 -7.096 -0.466 132 2HG GLN 18 2HG GLN 18 2.901 -5.521 0.248 133 1HE2 GLN 18 1HE2 GLN 18 6.050 -6.044 -2.069 134 2HE2 GLN 18 2HE2 GLN 18 5.860 -6.674 -0.471 135 H LEU 19 H LEU 19 3.720 -3.792 1.717 136 HA LEU 19 HA LEU 19 6.207 -2.896 0.674 137 1HB LEU 19 1HB LEU 19 4.089 -1.176 1.965 138 2HB LEU 19 2HB LEU 19 5.332 -0.650 0.854 139 HG LEU 19 HG LEU 19 2.822 -2.184 0.266 140 1HD1 LEU 19 1HD1 LEU 19 4.047 0.403 -0.584 141 2HD1 LEU 19 2HD1 LEU 19 2.798 -0.379 -1.553 142 3HD1 LEU 19 3HD1 LEU 19 2.456 0.094 0.112 143 1HD2 LEU 19 1HD2 LEU 19 5.333 -2.647 -0.990 144 2HD2 LEU 19 2HD2 LEU 19 3.751 -3.326 -1.381 145 3HD2 LEU 19 3HD2 LEU 19 4.270 -1.812 -2.123 146 H GLU 20 H GLU 20 4.774 -2.922 3.874 147 HA GLU 20 HA GLU 20 6.670 -1.295 5.159 148 1HB GLU 20 1HB GLU 20 5.028 -3.563 6.305 149 2HB GLU 20 2HB GLU 20 5.857 -2.330 7.245 150 1HG GLU 20 1HG GLU 20 3.687 -1.744 5.244 151 2HG GLU 20 2HG GLU 20 3.416 -1.958 6.973 152 H GLN 21 H GLN 21 6.535 -4.837 4.764 153 HA GLN 21 HA GLN 21 8.940 -5.347 6.170 154 1HB GLN 21 1HB GLN 21 7.339 -6.910 4.172 155 2HB GLN 21 2HB GLN 21 8.932 -7.478 4.649 156 1HG GLN 21 1HG GLN 21 7.729 -8.591 6.185 157 2HG GLN 21 2HG GLN 21 7.896 -7.074 7.068 158 1HE2 GLN 21 1HE2 GLN 21 4.506 -6.584 7.283 159 2HE2 GLN 21 2HE2 GLN 21 6.106 -6.287 7.879 160 H GLU 22 H GLU 22 8.211 -4.746 2.786 161 HA GLU 22 HA GLU 22 10.788 -5.223 1.768 162 1HB GLU 22 1HB GLU 22 8.588 -5.020 0.504 163 2HB GLU 22 2HB GLU 22 8.777 -3.278 0.640 164 1HG GLU 22 1HG GLU 22 10.482 -3.204 -0.852 165 2HG GLU 22 2HG GLU 22 11.030 -4.842 -0.492 166 H VAL 23 H VAL 23 9.222 -2.272 2.989 167 HA VAL 23 HA VAL 23 11.427 -0.558 2.429 168 HB VAL 23 HB VAL 23 9.044 -0.300 4.265 169 1HG1 VAL 23 1HG1 VAL 23 11.517 1.048 4.608 170 2HG1 VAL 23 2HG1 VAL 23 10.361 2.210 3.954 171 3HG1 VAL 23 3HG1 VAL 23 9.989 1.336 5.440 172 1HG2 VAL 23 1HG2 VAL 23 9.701 0.444 1.542 173 2HG2 VAL 23 2HG2 VAL 23 8.134 0.397 2.349 174 3HG2 VAL 23 3HG2 VAL 23 9.156 1.827 2.489 175 H ALA 24 H ALA 24 10.380 -2.348 5.318 176 HA ALA 24 HA ALA 24 12.340 -1.461 7.093 177 1HB ALA 24 1HB ALA 24 10.731 -3.975 6.907 178 2HB ALA 24 2HB ALA 24 11.998 -3.819 8.125 179 3HB ALA 24 3HB ALA 24 10.652 -2.681 8.104 180 H GLN 25 H GLN 25 12.376 -4.217 4.867 181 HA GLN 25 HA GLN 25 14.856 -5.288 5.549 182 1HB GLN 25 1HB GLN 25 13.237 -6.421 4.089 183 2HB GLN 25 2HB GLN 25 13.507 -5.216 2.840 184 1HG GLN 25 1HG GLN 25 15.869 -5.941 2.715 185 2HG GLN 25 2HG GLN 25 15.503 -7.215 3.877 186 1HE2 GLN 25 1HE2 GLN 25 14.970 -7.908 0.038 187 2HE2 GLN 25 2HE2 GLN 25 15.944 -6.649 0.724 188 H LEU 26 H LEU 26 14.082 -2.932 2.987 189 HA LEU 26 HA LEU 26 16.753 -2.554 2.183 190 1HB LEU 26 1HB LEU 26 14.421 -0.663 1.897 191 2HB LEU 26 2HB LEU 26 15.931 -0.570 1.011 192 HG LEU 26 HG LEU 26 13.918 -2.810 0.821 193 1HD1 LEU 26 1HD1 LEU 26 14.064 -0.272 -0.473 194 2HD1 LEU 26 2HD1 LEU 26 14.373 -1.541 -1.653 195 3HD1 LEU 26 3HD1 LEU 26 12.888 -1.566 -0.700 196 1HD2 LEU 26 1HD2 LEU 26 16.674 -2.813 0.254 197 2HD2 LEU 26 2HD2 LEU 26 15.476 -4.040 -0.154 198 3HD2 LEU 26 3HD2 LEU 26 15.834 -2.748 -1.297 199 H GLU 27 H GLU 27 14.750 -0.785 4.525 200 HA GLU 27 HA GLU 27 16.632 1.260 5.058 201 1HB GLU 27 1HB GLU 27 14.394 0.106 6.723 202 2HB GLU 27 2HB GLU 27 15.359 1.482 7.238 203 1HG GLU 27 1HG GLU 27 13.953 1.500 4.604 204 2HG GLU 27 2HG GLU 27 13.092 1.891 6.090 205 H HIS 28 H HIS 28 16.035 -1.886 6.541 206 HA HIS 28 HA HIS 28 17.932 -1.656 8.611 207 1HB HIS 28 1HB HIS 28 16.125 -3.302 8.635 208 2HB HIS 28 2HB HIS 28 16.818 -4.107 7.235 209 HD1 HIS 28 HD1 HIS 28 18.484 -3.092 10.542 210 HD2 HIS 28 HD2 HIS 28 17.739 -6.417 8.156 211 HE1 HIS 28 HE1 HIS 28 19.619 -5.052 11.673 212 H GLU 29 H GLU 29 18.150 -2.952 5.316 213 HA GLU 29 HA GLU 29 20.864 -3.798 5.570 214 1HB GLU 29 1HB GLU 29 19.100 -3.344 3.164 215 2HB GLU 29 2HB GLU 29 20.741 -3.970 3.051 216 1HG GLU 29 1HG GLU 29 18.504 -5.267 4.599 217 2HG GLU 29 2HG GLU 29 18.998 -5.718 2.970 218 H CYS 30 H CYS 30 19.314 -0.815 4.780 219 HA CYS 30 HA CYS 30 21.757 0.357 3.679 220 1HB CYS 30 1HB CYS 30 19.456 0.881 2.777 221 2HB CYS 30 2HB CYS 30 19.128 1.736 4.280 222 H GLY 31 H GLY 31 20.848 -0.426 6.677 223 1HA GLY 31 1HA GLY 31 21.961 2.047 7.869 224 2HA GLY 31 2HA GLY 31 20.831 0.979 8.698 225 1HN NH2 32 1HN NH2 32 23.501 -0.147 6.763 226 2HN NH2 32 2HN NH2 32 24.443 -0.783 8.059 227 1H ACE 0 1H ACE 0 -18.705 -1.093 7.983 228 2H ACE 0 2H ACE 0 -17.586 0.196 7.528 229 3H ACE 0 3H ACE 0 -17.410 -1.414 6.825 230 H GLU 1 H GLU 1 -18.764 1.657 6.445 231 HA GLU 1 HA GLU 1 -20.837 0.798 4.603 232 1HB GLU 1 1HB GLU 1 -21.236 3.267 4.346 233 2HB GLU 1 2HB GLU 1 -21.504 2.625 5.959 234 1HG GLU 1 1HG GLU 1 -19.529 3.596 6.773 235 2HG GLU 1 2HG GLU 1 -18.925 3.918 5.148 236 H VAL 2 H VAL 2 -20.993 2.127 2.526 237 HA VAL 2 HA VAL 2 -18.865 1.454 0.838 238 HB VAL 2 HB VAL 2 -21.117 3.439 0.441 239 1HG1 VAL 2 1HG1 VAL 2 -18.754 3.120 -1.110 240 2HG1 VAL 2 2HG1 VAL 2 -20.121 2.497 -2.038 241 3HG1 VAL 2 3HG1 VAL 2 -20.149 4.150 -1.424 242 1HG2 VAL 2 1HG2 VAL 2 -21.787 1.092 0.716 243 2HG2 VAL 2 2HG2 VAL 2 -22.105 1.676 -0.918 244 3HG2 VAL 2 3HG2 VAL 2 -20.710 0.641 -0.606 245 H GLN 3 H GLN 3 -19.862 4.638 2.090 246 HA GLN 3 HA GLN 3 -17.730 6.110 1.020 247 1HB GLN 3 1HB GLN 3 -19.795 7.093 1.974 248 2HB GLN 3 2HB GLN 3 -19.256 6.626 3.580 249 1HG GLN 3 1HG GLN 3 -17.290 8.083 3.317 250 2HG GLN 3 2HG GLN 3 -17.900 8.587 1.742 251 1HE2 GLN 3 1HE2 GLN 3 -20.751 9.662 4.295 252 2HE2 GLN 3 2HE2 GLN 3 -20.485 8.049 3.736 253 H ALA 4 H ALA 4 -18.030 4.243 3.978 254 HA ALA 4 HA ALA 4 -15.706 5.136 5.268 255 1HB ALA 4 1HB ALA 4 -17.102 2.476 5.445 256 2HB ALA 4 2HB ALA 4 -15.850 3.036 6.554 257 3HB ALA 4 3HB ALA 4 -17.390 3.891 6.458 258 H LEU 5 H LEU 5 -16.263 2.366 3.136 259 HA LEU 5 HA LEU 5 -13.559 1.489 3.240 260 1HB LEU 5 1HB LEU 5 -15.745 0.809 1.279 261 2HB LEU 5 2HB LEU 5 -14.219 -0.044 1.437 262 HG LEU 5 HG LEU 5 -16.361 0.138 3.563 263 1HD1 LEU 5 1HD1 LEU 5 -16.274 -1.454 1.294 264 2HD1 LEU 5 2HD1 LEU 5 -15.677 -2.494 2.586 265 3HD1 LEU 5 3HD1 LEU 5 -17.254 -1.717 2.738 266 1HD2 LEU 5 1HD2 LEU 5 -13.653 -0.259 3.912 267 2HD2 LEU 5 2HD2 LEU 5 -14.929 -0.737 5.030 268 3HD2 LEU 5 3HD2 LEU 5 -14.306 -1.896 3.855 269 H LYS 6 H LYS 6 -15.333 3.618 1.014 270 HA LYS 6 HA LYS 6 -13.409 3.609 -1.052 271 1HB LYS 6 1HB LYS 6 -15.318 5.795 -0.190 272 2HB LYS 6 2HB LYS 6 -14.388 5.816 -1.679 273 1HG LYS 6 1HG LYS 6 -15.533 3.790 -2.425 274 2HG LYS 6 2HG LYS 6 -16.473 3.782 -0.932 275 1HD LYS 6 1HD LYS 6 -17.823 4.756 -2.632 276 2HD LYS 6 2HD LYS 6 -17.317 6.050 -1.544 277 1HE LYS 6 1HE LYS 6 -15.551 6.680 -3.108 278 2HE LYS 6 2HE LYS 6 -16.036 5.378 -4.192 279 1HZ LYS 6 1HZ LYS 6 -17.894 7.542 -3.387 280 2HZ LYS 6 2HZ LYS 6 -16.874 7.671 -4.741 281 3HZ LYS 6 3HZ LYS 6 -18.047 6.452 -4.679 282 H LYS 7 H LYS 7 -13.748 5.555 1.876 283 HA LYS 7 HA LYS 7 -11.493 7.199 1.293 284 1HB LYS 7 1HB LYS 7 -12.666 6.640 4.024 285 2HB LYS 7 2HB LYS 7 -11.659 8.004 3.565 286 1HG LYS 7 1HG LYS 7 -14.539 7.500 3.021 287 2HG LYS 7 2HG LYS 7 -13.737 8.957 3.603 288 1HD LYS 7 1HD LYS 7 -13.617 7.870 0.789 289 2HD LYS 7 2HD LYS 7 -14.596 9.236 1.329 290 1HE LYS 7 1HE LYS 7 -12.550 10.448 1.946 291 2HE LYS 7 2HE LYS 7 -11.577 9.091 1.370 292 1HZ LYS 7 1HZ LYS 7 -12.810 9.466 -0.831 293 2HZ LYS 7 2HZ LYS 7 -13.232 10.981 -0.190 294 3HZ LYS 7 3HZ LYS 7 -11.602 10.574 -0.408 295 H ARG 8 H ARG 8 -12.015 4.121 2.809 296 HA ARG 8 HA ARG 8 -9.488 3.840 4.059 297 1HB ARG 8 1HB ARG 8 -11.441 2.395 4.579 298 2HB ARG 8 2HB ARG 8 -11.313 1.678 2.976 299 1HG ARG 8 1HG ARG 8 -10.298 0.234 4.631 300 2HG ARG 8 2HG ARG 8 -9.069 0.865 3.527 301 1HD ARG 8 1HD ARG 8 -8.743 2.712 5.272 302 2HD ARG 8 2HD ARG 8 -9.648 1.653 6.352 303 HE ARG 8 HE ARG 8 -7.668 0.067 5.345 304 1HH1 ARG 8 1HH1 ARG 8 -7.779 3.124 7.039 305 2HH1 ARG 8 2HH1 ARG 8 -6.221 2.916 7.792 306 1HH2 ARG 8 1HH2 ARG 8 -5.644 -0.253 6.361 307 2HH2 ARG 8 2HH2 ARG 8 -5.014 0.984 7.420 308 H VAL 9 H VAL 9 -10.767 2.988 0.887 309 HA VAL 9 HA VAL 9 -8.517 1.677 -0.148 310 HB VAL 9 HB VAL 9 -10.670 3.281 -1.543 311 1HG1 VAL 9 1HG1 VAL 9 -8.635 3.180 -2.922 312 2HG1 VAL 9 2HG1 VAL 9 -8.657 1.420 -2.797 313 3HG1 VAL 9 3HG1 VAL 9 -9.970 2.261 -3.620 314 1HG2 VAL 9 1HG2 VAL 9 -10.781 0.814 -0.287 315 2HG2 VAL 9 2HG2 VAL 9 -11.934 1.448 -1.464 316 3HG2 VAL 9 3HG2 VAL 9 -10.604 0.420 -1.996 317 H GLN 10 H GLN 10 -9.502 5.077 -0.271 318 HA GLN 10 HA GLN 10 -7.280 6.012 -1.731 319 1HB GLN 10 1HB GLN 10 -9.159 7.426 0.160 320 2HB GLN 10 2HB GLN 10 -7.950 8.248 -0.817 321 1HG GLN 10 1HG GLN 10 -10.203 6.572 -1.892 322 2HG GLN 10 2HG GLN 10 -10.182 8.329 -1.817 323 1HE2 GLN 10 1HE2 GLN 10 -8.737 6.534 -5.003 324 2HE2 GLN 10 2HE2 GLN 10 -9.847 5.865 -3.859 325 H ALA 11 H ALA 11 -7.903 5.791 1.766 326 HA ALA 11 HA ALA 11 -5.584 7.116 2.629 327 1HB ALA 11 1HB ALA 11 -7.726 6.158 3.908 328 2HB ALA 11 2HB ALA 11 -6.587 4.860 4.262 329 3HB ALA 11 3HB ALA 11 -6.209 6.516 4.730 330 H LEU 12 H LEU 12 -6.232 3.708 1.962 331 HA LEU 12 HA LEU 12 -3.669 2.758 2.694 332 1HB LEU 12 1HB LEU 12 -5.841 1.654 0.934 333 2HB LEU 12 2HB LEU 12 -4.326 0.815 1.154 334 HG LEU 12 HG LEU 12 -6.055 1.581 3.489 335 1HD1 LEU 12 1HD1 LEU 12 -7.245 0.120 1.750 336 2HD1 LEU 12 2HD1 LEU 12 -6.069 -1.123 2.174 337 3HD1 LEU 12 3HD1 LEU 12 -7.164 -0.489 3.404 338 1HD2 LEU 12 1HD2 LEU 12 -3.911 -0.495 3.048 339 2HD2 LEU 12 2HD2 LEU 12 -3.744 1.006 3.961 340 3HD2 LEU 12 3HD2 LEU 12 -4.821 -0.265 4.542 341 H LYS 13 H LYS 13 -5.088 3.360 -0.544 342 HA LYS 13 HA LYS 13 -2.784 2.837 -2.012 343 1HB LYS 13 1HB LYS 13 -5.279 4.336 -2.507 344 2HB LYS 13 2HB LYS 13 -3.927 4.734 -3.557 345 1HG LYS 13 1HG LYS 13 -5.375 2.998 -4.515 346 2HG LYS 13 2HG LYS 13 -3.724 2.431 -4.254 347 1HD LYS 13 1HD LYS 13 -4.448 1.325 -2.181 348 2HD LYS 13 2HD LYS 13 -6.096 1.889 -2.459 349 1HE LYS 13 1HE LYS 13 -6.016 -0.359 -3.194 350 2HE LYS 13 2HE LYS 13 -6.036 0.643 -4.641 351 1HZ LYS 13 1HZ LYS 13 -3.562 -0.509 -3.469 352 2HZ LYS 13 2HZ LYS 13 -4.444 -1.227 -4.723 353 3HZ LYS 13 3HZ LYS 13 -3.717 0.284 -4.962 354 H ALA 14 H ALA 14 -3.784 5.871 -0.472 355 HA ALA 14 HA ALA 14 -1.714 7.467 -1.552 356 1HB ALA 14 1HB ALA 14 -3.815 7.810 0.316 357 2HB ALA 14 2HB ALA 14 -2.325 8.352 1.086 358 3HB ALA 14 3HB ALA 14 -2.823 9.049 -0.455 359 H ARG 15 H ARG 15 -1.937 5.519 1.378 360 HA ARG 15 HA ARG 15 0.669 6.140 2.349 361 1HB ARG 15 1HB ARG 15 -0.994 5.336 3.892 362 2HB ARG 15 2HB ARG 15 -1.265 3.891 2.928 363 1HG ARG 15 1HG ARG 15 -0.004 3.285 4.849 364 2HG ARG 15 2HG ARG 15 1.055 3.184 3.442 365 1HD ARG 15 1HD ARG 15 1.412 5.768 4.291 366 2HD ARG 15 2HD ARG 15 1.217 4.884 5.803 367 HE ARG 15 HE ARG 15 3.488 4.868 4.124 368 1HH1 ARG 15 1HH1 ARG 15 1.609 2.720 6.188 369 2HH1 ARG 15 2HH1 ARG 15 2.914 1.583 6.386 370 1HH2 ARG 15 1HH2 ARG 15 5.170 3.382 4.395 371 2HH2 ARG 15 2HH2 ARG 15 4.920 1.934 5.341 372 H ASN 16 H ASN 16 -0.725 3.546 0.433 373 HA ASN 16 HA ASN 16 1.495 1.861 0.226 374 1HB ASN 16 1HB ASN 16 -0.973 2.323 -1.424 375 2HB ASN 16 2HB ASN 16 0.270 1.232 -2.002 376 1HD2 ASN 16 1HD2 ASN 16 -1.291 -1.338 -0.296 377 2HD2 ASN 16 2HD2 ASN 16 -0.666 -0.711 -1.781 378 H TYR 17 H TYR 17 0.396 4.566 -1.740 379 HA TYR 17 HA TYR 17 2.302 4.383 -3.793 380 1HB TYR 17 1HB TYR 17 0.149 5.830 -3.581 381 2HB TYR 17 2HB TYR 17 1.203 6.998 -2.797 382 HD1 TYR 17 HD1 TYR 17 1.309 4.849 -5.860 383 HD2 TYR 17 HD2 TYR 17 1.930 8.699 -4.156 384 HE1 TYR 17 HE1 TYR 17 1.926 5.720 -8.073 385 HE2 TYR 17 HE2 TYR 17 2.555 9.582 -6.367 386 HH TYR 17 HH TYR 17 3.101 9.025 -8.495 387 H ALA 18 H ALA 18 2.290 6.110 -0.707 388 HA ALA 18 HA ALA 18 4.805 7.380 -1.032 389 1HB ALA 18 1HB ALA 18 2.777 7.623 0.752 390 2HB ALA 18 2HB ALA 18 3.968 6.752 1.716 391 3HB ALA 18 3HB ALA 18 4.390 8.299 0.983 392 H ALA 19 H ALA 19 3.789 4.283 0.306 393 HA ALA 19 HA ALA 19 6.344 3.602 1.377 394 1HB ALA 19 1HB ALA 19 3.733 2.458 1.323 395 2HB ALA 19 2HB ALA 19 4.901 1.242 0.802 396 3HB ALA 19 3HB ALA 19 5.101 2.048 2.359 397 H LYS 20 H LYS 20 4.712 3.090 -1.700 398 HA LYS 20 HA LYS 20 6.546 1.258 -2.818 399 1HB LYS 20 1HB LYS 20 4.602 3.213 -4.014 400 2HB LYS 20 2HB LYS 20 5.663 2.251 -5.029 401 1HG LYS 20 1HG LYS 20 4.713 0.211 -4.176 402 2HG LYS 20 2HG LYS 20 3.722 1.116 -3.031 403 1HD LYS 20 1HD LYS 20 2.464 2.114 -4.803 404 2HD LYS 20 2HD LYS 20 3.559 1.448 -6.018 405 1HE LYS 20 1HE LYS 20 1.904 -0.235 -4.142 406 2HE LYS 20 2HE LYS 20 1.393 0.215 -5.767 407 1HZ LYS 20 1HZ LYS 20 3.976 -1.159 -5.307 408 2HZ LYS 20 2HZ LYS 20 2.527 -2.037 -5.440 409 3HZ LYS 20 3HZ LYS 20 3.059 -1.073 -6.729 410 H GLN 21 H GLN 21 6.383 4.803 -2.879 411 HA GLN 21 HA GLN 21 8.711 5.037 -4.529 412 1HB GLN 21 1HB GLN 21 8.596 7.413 -4.098 413 2HB GLN 21 2HB GLN 21 6.984 6.799 -4.431 414 1HG GLN 21 1HG GLN 21 6.765 6.674 -1.860 415 2HG GLN 21 2HG GLN 21 8.141 7.778 -1.862 416 1HE2 GLN 21 1HE2 GLN 21 4.935 9.216 -3.918 417 2HE2 GLN 21 2HE2 GLN 21 5.579 7.643 -4.264 418 H LYS 22 H LYS 22 8.166 4.408 -1.242 419 HA LYS 22 HA LYS 22 10.681 5.364 -0.234 420 1HB LYS 22 1HB LYS 22 8.481 3.611 0.801 421 2HB LYS 22 2HB LYS 22 10.059 3.486 1.559 422 1HG LYS 22 1HG LYS 22 8.570 6.078 1.266 423 2HG LYS 22 2HG LYS 22 8.433 5.024 2.674 424 1HD LYS 22 1HD LYS 22 11.010 6.190 1.648 425 2HD LYS 22 2HD LYS 22 10.064 6.863 2.972 426 1HE LYS 22 1HE LYS 22 10.356 4.786 4.232 427 2HE LYS 22 2HE LYS 22 11.311 4.119 2.909 428 1HZ LYS 22 1HZ LYS 22 12.822 6.105 3.245 429 2HZ LYS 22 2HZ LYS 22 12.002 6.371 4.704 430 3HZ LYS 22 3HZ LYS 22 12.855 4.927 4.468 431 H VAL 23 H VAL 23 9.305 2.254 -1.202 432 HA VAL 23 HA VAL 23 11.547 0.643 -0.849 433 HB VAL 23 HB VAL 23 9.486 0.364 -3.045 434 1HG1 VAL 23 1HG1 VAL 23 11.763 -1.030 -2.817 435 2HG1 VAL 23 2HG1 VAL 23 10.721 -1.992 -1.768 436 3HG1 VAL 23 3HG1 VAL 23 10.264 -1.716 -3.447 437 1HG2 VAL 23 1HG2 VAL 23 9.370 -0.238 -0.131 438 2HG2 VAL 23 2HG2 VAL 23 8.109 0.349 -1.215 439 3HG2 VAL 23 3HG2 VAL 23 8.582 -1.349 -1.252 440 H GLN 24 H GLN 24 10.478 2.359 -3.794 441 HA GLN 24 HA GLN 24 12.721 1.581 -5.321 442 1HB GLN 24 1HB GLN 24 12.011 3.316 -6.919 443 2HB GLN 24 2HB GLN 24 10.681 2.287 -6.412 444 1HG GLN 24 1HG GLN 24 9.939 4.022 -4.872 445 2HG GLN 24 2HG GLN 24 11.256 5.061 -5.418 446 1HE2 GLN 24 1HE2 GLN 24 7.821 5.015 -7.397 447 2HE2 GLN 24 2HE2 GLN 24 8.068 4.322 -5.834 448 H ALA 25 H ALA 25 12.221 4.267 -3.116 449 HA ALA 25 HA ALA 25 14.533 5.720 -3.982 450 1HB ALA 25 1HB ALA 25 12.422 6.402 -2.457 451 2HB ALA 25 2HB ALA 25 13.609 6.061 -1.197 452 3HB ALA 25 3HB ALA 25 13.957 7.271 -2.434 453 H LEU 26 H LEU 26 13.793 3.423 -1.417 454 HA LEU 26 HA LEU 26 16.324 3.455 -0.168 455 1HB LEU 26 1HB LEU 26 14.264 1.244 -0.276 456 2HB LEU 26 2HB LEU 26 15.624 1.308 0.831 457 HG LEU 26 HG LEU 26 13.346 3.284 0.760 458 1HD1 LEU 26 1HD1 LEU 26 13.858 0.809 2.322 459 2HD1 LEU 26 2HD1 LEU 26 13.084 2.176 3.125 460 3HD1 LEU 26 3HD1 LEU 26 12.343 1.462 1.694 461 1HD2 LEU 26 1HD2 LEU 26 15.589 4.144 1.486 462 2HD2 LEU 26 2HD2 LEU 26 14.306 4.259 2.693 463 3HD2 LEU 26 3HD2 LEU 26 15.523 2.987 2.814 464 H ARG 27 H ARG 27 14.952 1.373 -2.722 465 HA ARG 27 HA ARG 27 17.187 -0.326 -2.944 466 1HB ARG 27 1HB ARG 27 14.908 0.370 -4.766 467 2HB ARG 27 2HB ARG 27 16.213 -0.674 -5.319 468 1HG ARG 27 1HG ARG 27 15.736 -2.289 -3.646 469 2HG ARG 27 2HG ARG 27 14.612 -1.200 -2.831 470 1HD ARG 27 1HD ARG 27 13.043 -1.357 -4.586 471 2HD ARG 27 2HD ARG 27 14.212 -2.119 -5.650 472 HE ARG 27 HE ARG 27 13.824 -3.718 -3.360 473 1HH1 ARG 27 1HH1 ARG 27 12.279 -2.801 -6.356 474 2HH1 ARG 27 2HH1 ARG 27 11.250 -4.203 -6.399 475 1HH2 ARG 27 1HH2 ARG 27 12.490 -5.576 -3.426 476 2HH2 ARG 27 2HH2 ARG 27 11.377 -5.780 -4.746 477 H HIS 28 H HIS 28 16.574 2.870 -4.069 478 HA HIS 28 HA HIS 28 18.624 2.844 -6.091 479 1HB HIS 28 1HB HIS 28 16.657 4.357 -6.208 480 2HB HIS 28 2HB HIS 28 17.248 5.181 -4.767 481 HD1 HIS 28 HD1 HIS 28 18.882 4.271 -8.122 482 HD2 HIS 28 HD2 HIS 28 18.440 7.445 -5.468 483 HE1 HIS 28 HE1 HIS 28 20.147 6.222 -9.122 484 H LYS 29 H LYS 29 18.268 3.979 -2.775 485 HA LYS 29 HA LYS 29 20.897 5.100 -2.652 486 1HB LYS 29 1HB LYS 29 19.031 5.958 -1.294 487 2HB LYS 29 2HB LYS 29 18.963 4.428 -0.434 488 1HG LYS 29 1HG LYS 29 21.106 4.796 0.546 489 2HG LYS 29 2HG LYS 29 21.382 6.215 -0.465 490 1HD LYS 29 1HD LYS 29 19.584 7.396 0.643 491 2HD LYS 29 2HD LYS 29 19.191 5.964 1.595 492 1HE LYS 29 1HE LYS 29 20.507 7.647 2.851 493 2HE LYS 29 2HE LYS 29 21.307 6.079 2.736 494 1HZ LYS 29 1HZ LYS 29 22.011 7.859 0.591 495 2HZ LYS 29 2HZ LYS 29 22.418 8.481 2.114 496 3HZ LYS 29 3HZ LYS 29 23.008 6.967 1.635 497 H CYS 30 H CYS 30 19.374 2.164 -1.395 498 HA CYS 30 HA CYS 30 22.034 0.942 -1.199 499 1HB CYS 30 1HB CYS 30 19.976 0.932 1.018 500 2HB CYS 30 2HB CYS 30 21.442 -0.041 1.001 501 H GLY 31 H GLY 31 20.951 0.103 -3.238 502 1HA GLY 31 1HA GLY 31 20.053 -2.569 -2.724 503 2HA GLY 31 2HA GLY 31 18.769 -1.550 -3.365 504 1HN NH2 32 1HN NH2 32 18.998 -3.335 -5.058 505 2HN NH2 32 2HN NH2 32 20.078 -2.980 -6.375 Start of MODEL 10 1 1H ACE 0 1H ACE 0 -17.564 0.475 -5.604 2 2H ACE 0 2H ACE 0 -18.724 1.804 -5.530 3 3H ACE 0 3H ACE 0 -19.021 0.431 -6.598 4 H GLU 1 H GLU 1 -19.300 -1.697 -5.546 5 HA GLU 1 HA GLU 1 -21.125 -1.462 -3.348 6 1HB GLU 1 1HB GLU 1 -21.417 -3.112 -5.199 7 2HB GLU 1 2HB GLU 1 -20.011 -3.976 -4.602 8 1HG GLU 1 1HG GLU 1 -22.112 -5.014 -3.901 9 2HG GLU 1 2HG GLU 1 -21.136 -4.480 -2.537 10 H VAL 2 H VAL 2 -20.940 -2.555 -1.320 11 HA VAL 2 HA VAL 2 -18.683 -2.010 0.141 12 HB VAL 2 HB VAL 2 -20.569 -4.295 0.729 13 1HG1 VAL 2 1HG1 VAL 2 -18.403 -4.043 2.041 14 2HG1 VAL 2 2HG1 VAL 2 -19.113 -2.569 2.702 15 3HG1 VAL 2 3HG1 VAL 2 -19.901 -4.124 2.968 16 1HG2 VAL 2 1HG2 VAL 2 -21.297 -1.667 0.367 17 2HG2 VAL 2 2HG2 VAL 2 -22.190 -2.864 1.302 18 3HG2 VAL 2 3HG2 VAL 2 -21.059 -1.776 2.110 19 H ALA 3 H ALA 3 -19.643 -5.244 -1.008 20 HA ALA 3 HA ALA 3 -17.443 -6.696 -0.233 21 1HB ALA 3 1HB ALA 3 -19.681 -7.100 -1.875 22 2HB ALA 3 2HB ALA 3 -18.273 -7.602 -2.811 23 3HB ALA 3 3HB ALA 3 -18.578 -8.313 -1.227 24 H GLN 4 H GLN 4 -17.878 -4.927 -3.261 25 HA GLN 4 HA GLN 4 -15.479 -5.620 -4.513 26 1HB GLN 4 1HB GLN 4 -16.946 -2.993 -4.680 27 2HB GLN 4 2HB GLN 4 -15.830 -3.639 -5.878 28 1HG GLN 4 1HG GLN 4 -18.494 -4.825 -5.133 29 2HG GLN 4 2HG GLN 4 -18.150 -3.885 -6.583 30 1HE2 GLN 4 1HE2 GLN 4 -17.080 -6.613 -8.395 31 2HE2 GLN 4 2HE2 GLN 4 -17.630 -4.973 -8.341 32 H LEU 5 H LEU 5 -16.299 -2.971 -2.354 33 HA LEU 5 HA LEU 5 -13.796 -1.679 -2.459 34 1HB LEU 5 1HB LEU 5 -16.054 -1.605 -0.482 35 2HB LEU 5 2HB LEU 5 -14.645 -0.562 -0.365 36 HG LEU 5 HG LEU 5 -16.568 -0.635 -2.692 37 1HD1 LEU 5 1HD1 LEU 5 -16.739 0.644 -0.129 38 2HD1 LEU 5 2HD1 LEU 5 -16.636 1.850 -1.413 39 3HD1 LEU 5 3HD1 LEU 5 -17.904 0.625 -1.454 40 1HD2 LEU 5 1HD2 LEU 5 -13.936 0.342 -2.504 41 2HD2 LEU 5 2HD2 LEU 5 -15.103 0.611 -3.803 42 3HD2 LEU 5 3HD2 LEU 5 -15.002 1.750 -2.465 43 H GLU 6 H GLU 6 -15.136 -4.213 -0.403 44 HA GLU 6 HA GLU 6 -13.099 -4.198 1.557 45 1HB GLU 6 1HB GLU 6 -14.502 -6.694 0.605 46 2HB GLU 6 2HB GLU 6 -13.862 -6.354 2.207 47 1HG GLU 6 1HG GLU 6 -15.613 -4.485 2.288 48 2HG GLU 6 2HG GLU 6 -16.343 -5.307 0.915 49 H LYS 7 H LYS 7 -13.426 -5.783 -1.565 50 HA LYS 7 HA LYS 7 -11.026 -7.310 -1.417 51 1HB LYS 7 1HB LYS 7 -12.466 -6.316 -3.887 52 2HB LYS 7 2HB LYS 7 -11.340 -7.663 -3.801 53 1HG LYS 7 1HG LYS 7 -12.866 -8.971 -2.541 54 2HG LYS 7 2HG LYS 7 -13.939 -7.591 -2.302 55 1HD LYS 7 1HD LYS 7 -14.266 -7.520 -4.780 56 2HD LYS 7 2HD LYS 7 -13.356 -9.031 -4.886 57 1HE LYS 7 1HE LYS 7 -14.993 -10.114 -3.423 58 2HE LYS 7 2HE LYS 7 -15.897 -8.605 -3.320 59 1HZ LYS 7 1HZ LYS 7 -15.525 -9.194 -6.024 60 2HZ LYS 7 2HZ LYS 7 -16.070 -10.612 -5.268 61 3HZ LYS 7 3HZ LYS 7 -16.975 -9.182 -5.144 62 H GLU 8 H GLU 8 -11.845 -4.091 -2.482 63 HA GLU 8 HA GLU 8 -9.352 -3.491 -3.728 64 1HB GLU 8 1HB GLU 8 -11.536 -2.358 -4.194 65 2HB GLU 8 2HB GLU 8 -11.438 -1.610 -2.606 66 1HG GLU 8 1HG GLU 8 -10.752 -0.067 -4.290 67 2HG GLU 8 2HG GLU 8 -9.375 -0.485 -3.274 68 H VAL 9 H VAL 9 -10.781 -2.845 -0.551 69 HA VAL 9 HA VAL 9 -8.625 -1.353 0.506 70 HB VAL 9 HB VAL 9 -10.757 -3.002 1.895 71 1HG1 VAL 9 1HG1 VAL 9 -8.678 -2.764 3.267 72 2HG1 VAL 9 2HG1 VAL 9 -8.885 -1.017 3.180 73 3HG1 VAL 9 3HG1 VAL 9 -10.105 -2.009 3.977 74 1HG2 VAL 9 1HG2 VAL 9 -10.494 -0.163 1.057 75 2HG2 VAL 9 2HG2 VAL 9 -11.907 -1.217 1.054 76 3HG2 VAL 9 3HG2 VAL 9 -11.340 -0.508 2.567 77 H ALA 10 H ALA 10 -9.441 -4.790 0.536 78 HA ALA 10 HA ALA 10 -7.229 -5.636 2.089 79 1HB ALA 10 1HB ALA 10 -9.425 -6.872 0.699 80 2HB ALA 10 2HB ALA 10 -7.926 -7.754 0.395 81 3HB ALA 10 3HB ALA 10 -8.470 -7.480 2.051 82 H GLN 11 H GLN 11 -7.638 -4.816 -1.247 83 HA GLN 11 HA GLN 11 -5.357 -6.141 -2.298 84 1HB GLN 11 1HB GLN 11 -7.316 -5.175 -3.611 85 2HB GLN 11 2HB GLN 11 -6.613 -3.593 -3.331 86 1HG GLN 11 1HG GLN 11 -5.945 -4.259 -5.487 87 2HG GLN 11 2HG GLN 11 -4.533 -4.409 -4.445 88 1HE2 GLN 11 1HE2 GLN 11 -5.921 -8.124 -4.687 89 2HE2 GLN 11 2HE2 GLN 11 -6.576 -6.882 -3.672 90 H ALA 12 H ALA 12 -6.022 -2.843 -1.244 91 HA ALA 12 HA ALA 12 -3.379 -1.890 -1.561 92 1HB ALA 12 1HB ALA 12 -5.731 -0.682 -1.164 93 2HB ALA 12 2HB ALA 12 -5.079 -0.614 0.475 94 3HB ALA 12 3HB ALA 12 -4.177 0.098 -0.864 95 H GLU 13 H GLU 13 -5.171 -3.212 1.181 96 HA GLU 13 HA GLU 13 -3.235 -2.805 3.166 97 1HB GLU 13 1HB GLU 13 -5.596 -4.564 2.816 98 2HB GLU 13 2HB GLU 13 -4.425 -5.071 4.026 99 1HG GLU 13 1HG GLU 13 -5.633 -2.322 3.960 100 2HG GLU 13 2HG GLU 13 -6.353 -3.670 4.838 101 H ALA 14 H ALA 14 -3.714 -5.463 0.876 102 HA ALA 14 HA ALA 14 -1.761 -7.217 1.866 103 1HB ALA 14 1HB ALA 14 -3.494 -7.123 -0.346 104 2HB ALA 14 2HB ALA 14 -1.870 -7.349 -0.996 105 3HB ALA 14 3HB ALA 14 -2.508 -8.480 0.197 106 H GLU 15 H GLU 15 -1.548 -4.746 -0.679 107 HA GLU 15 HA GLU 15 1.214 -5.058 -1.174 108 1HB GLU 15 1HB GLU 15 -0.724 -2.813 -1.671 109 2HB GLU 15 2HB GLU 15 0.986 -2.630 -2.024 110 1HG GLU 15 1HG GLU 15 0.870 -4.527 -3.557 111 2HG GLU 15 2HG GLU 15 -0.848 -4.696 -3.208 112 H ASN 16 H ASN 16 -0.596 -2.740 0.796 113 HA ASN 16 HA ASN 16 1.461 -1.193 1.799 114 1HB ASN 16 1HB ASN 16 -1.100 -1.008 2.088 115 2HB ASN 16 2HB ASN 16 -0.894 -2.070 3.471 116 1HD2 ASN 16 1HD2 ASN 16 -0.420 1.825 3.880 117 2HD2 ASN 16 2HD2 ASN 16 -1.167 1.049 2.521 118 H TYR 17 H TYR 17 0.174 -4.236 3.037 119 HA TYR 17 HA TYR 17 1.732 -4.456 5.354 120 1HB TYR 17 1HB TYR 17 -0.276 -5.838 4.745 121 2HB TYR 17 2HB TYR 17 0.733 -6.708 3.597 122 HD1 TYR 17 HD1 TYR 17 1.022 -5.675 7.183 123 HD2 TYR 17 HD2 TYR 17 1.361 -8.790 4.311 124 HE1 TYR 17 HE1 TYR 17 1.678 -7.235 8.966 125 HE2 TYR 17 HE2 TYR 17 2.022 -10.359 6.083 126 HH TYR 17 HH TYR 17 1.523 -9.901 9.240 127 H GLN 18 H GLN 18 2.361 -5.414 2.017 128 HA GLN 18 HA GLN 18 4.852 -6.698 2.650 129 1HB GLN 18 1HB GLN 18 3.611 -5.898 0.022 130 2HB GLN 18 2HB GLN 18 5.141 -6.751 0.159 131 1HG GLN 18 1HG GLN 18 3.972 -8.583 1.326 132 2HG GLN 18 2HG GLN 18 2.445 -7.742 1.053 133 1HE2 GLN 18 1HE2 GLN 18 3.900 -10.145 -1.733 134 2HE2 GLN 18 2HE2 GLN 18 4.421 -10.093 -0.080 135 H LEU 19 H LEU 19 3.855 -3.538 1.460 136 HA LEU 19 HA LEU 19 6.348 -2.578 0.631 137 1HB LEU 19 1HB LEU 19 4.173 -0.947 1.937 138 2HB LEU 19 2HB LEU 19 5.448 -0.351 0.895 139 HG LEU 19 HG LEU 19 3.081 -2.034 0.109 140 1HD1 LEU 19 1HD1 LEU 19 2.923 0.481 0.400 141 2HD1 LEU 19 2HD1 LEU 19 3.970 0.594 -1.013 142 3HD1 LEU 19 3HD1 LEU 19 2.397 -0.191 -1.144 143 1HD2 LEU 19 1HD2 LEU 19 5.645 -1.537 -1.326 144 2HD2 LEU 19 2HD2 LEU 19 4.652 -2.993 -1.259 145 3HD2 LEU 19 3HD2 LEU 19 4.140 -1.620 -2.241 146 H GLU 20 H GLU 20 4.794 -2.484 3.818 147 HA GLU 20 HA GLU 20 6.794 -1.025 5.135 148 1HB GLU 20 1HB GLU 20 4.819 -3.075 6.140 149 2HB GLU 20 2HB GLU 20 5.879 -2.170 7.214 150 1HG GLU 20 1HG GLU 20 3.891 -0.921 5.329 151 2HG GLU 20 2HG GLU 20 3.590 -1.244 7.037 152 H GLN 21 H GLN 21 6.385 -4.495 4.624 153 HA GLN 21 HA GLN 21 8.612 -5.349 6.136 154 1HB GLN 21 1HB GLN 21 7.238 -6.638 3.770 155 2HB GLN 21 2HB GLN 21 8.445 -7.434 4.770 156 1HG GLN 21 1HG GLN 21 7.014 -7.323 6.688 157 2HG GLN 21 2HG GLN 21 5.837 -6.350 5.809 158 1HE2 GLN 21 1HE2 GLN 21 5.774 -9.722 3.781 159 2HE2 GLN 21 2HE2 GLN 21 6.906 -8.433 3.580 160 H GLU 22 H GLU 22 8.205 -4.492 2.735 161 HA GLU 22 HA GLU 22 10.817 -5.145 1.892 162 1HB GLU 22 1HB GLU 22 8.728 -4.701 0.478 163 2HB GLU 22 2HB GLU 22 9.084 -2.993 0.693 164 1HG GLU 22 1HG GLU 22 9.998 -3.583 -1.371 165 2HG GLU 22 2HG GLU 22 11.365 -3.482 -0.263 166 H VAL 23 H VAL 23 9.322 -2.111 2.987 167 HA VAL 23 HA VAL 23 11.585 -0.475 2.634 168 HB VAL 23 HB VAL 23 9.169 -0.226 4.417 169 1HG1 VAL 23 1HG1 VAL 23 11.091 0.870 5.532 170 2HG1 VAL 23 2HG1 VAL 23 11.336 1.848 4.085 171 3HG1 VAL 23 3HG1 VAL 23 9.849 2.013 5.019 172 1HG2 VAL 23 1HG2 VAL 23 9.448 0.160 1.755 173 2HG2 VAL 23 2HG2 VAL 23 8.276 1.016 2.756 174 3HG2 VAL 23 3HG2 VAL 23 9.816 1.775 2.357 175 H ALA 24 H ALA 24 10.433 -2.310 5.461 176 HA ALA 24 HA ALA 24 12.415 -1.498 7.264 177 1HB ALA 24 1HB ALA 24 10.916 -4.104 7.076 178 2HB ALA 24 2HB ALA 24 11.974 -3.677 8.417 179 3HB ALA 24 3HB ALA 24 10.532 -2.716 8.092 180 H GLN 25 H GLN 25 12.356 -4.116 4.896 181 HA GLN 25 HA GLN 25 14.822 -5.283 5.566 182 1HB GLN 25 1HB GLN 25 13.090 -6.326 4.096 183 2HB GLN 25 2HB GLN 25 13.530 -5.183 2.834 184 1HG GLN 25 1HG GLN 25 14.605 -7.268 2.386 185 2HG GLN 25 2HG GLN 25 15.831 -6.097 2.864 186 1HE2 GLN 25 1HE2 GLN 25 15.702 -9.553 4.710 187 2HE2 GLN 25 2HE2 GLN 25 15.070 -9.192 3.140 188 H LEU 26 H LEU 26 14.011 -2.879 3.062 189 HA LEU 26 HA LEU 26 16.645 -2.508 2.165 190 1HB LEU 26 1HB LEU 26 14.285 -0.638 2.086 191 2HB LEU 26 2HB LEU 26 15.795 -0.360 1.238 192 HG LEU 26 HG LEU 26 13.976 -2.726 0.777 193 1HD1 LEU 26 1HD1 LEU 26 14.434 -0.249 -0.878 194 2HD1 LEU 26 2HD1 LEU 26 13.495 -1.656 -1.374 195 3HD1 LEU 26 3HD1 LEU 26 12.954 -0.671 -0.017 196 1HD2 LEU 26 1HD2 LEU 26 16.465 -1.798 -0.648 197 2HD2 LEU 26 2HD2 LEU 26 16.318 -3.231 0.369 198 3HD2 LEU 26 3HD2 LEU 26 15.429 -3.135 -1.150 199 H GLU 27 H GLU 27 14.787 -0.768 4.640 200 HA GLU 27 HA GLU 27 16.713 1.208 5.215 201 1HB GLU 27 1HB GLU 27 14.546 -0.047 6.907 202 2HB GLU 27 2HB GLU 27 15.554 1.270 7.483 203 1HG GLU 27 1HG GLU 27 14.137 1.609 4.899 204 2HG GLU 27 2HG GLU 27 13.207 1.708 6.391 205 H HIS 28 H HIS 28 16.164 -2.012 6.536 206 HA HIS 28 HA HIS 28 18.259 -1.901 8.463 207 1HB HIS 28 1HB HIS 28 16.278 -3.376 8.641 208 2HB HIS 28 2HB HIS 28 16.852 -4.289 7.254 209 HD1 HIS 28 HD1 HIS 28 18.587 -3.268 10.521 210 HD2 HIS 28 HD2 HIS 28 17.739 -6.584 8.171 211 HE1 HIS 28 HE1 HIS 28 19.665 -5.247 11.674 212 H GLU 29 H GLU 29 17.996 -3.025 5.141 213 HA GLU 29 HA GLU 29 20.544 -4.291 5.022 214 1HB GLU 29 1HB GLU 29 18.562 -3.350 2.977 215 2HB GLU 29 2HB GLU 29 20.160 -3.876 2.473 216 1HG GLU 29 1HG GLU 29 18.290 -5.565 4.112 217 2HG GLU 29 2HG GLU 29 18.377 -5.615 2.349 218 H CYS 30 H CYS 30 19.372 -1.062 4.483 219 HA CYS 30 HA CYS 30 21.777 -0.099 3.270 220 1HB CYS 30 1HB CYS 30 19.477 0.906 2.957 221 2HB CYS 30 2HB CYS 30 19.615 1.550 4.589 222 H GLY 31 H GLY 31 20.334 0.154 6.513 223 1HA GLY 31 1HA GLY 31 22.840 0.073 7.804 224 2HA GLY 31 2HA GLY 31 22.316 1.747 7.681 225 1HN NH2 32 1HN NH2 32 22.451 -0.672 9.750 226 2HN NH2 32 2HN NH2 32 21.003 -0.415 10.673 227 1H ACE 0 1H ACE 0 -18.789 -2.167 7.360 228 2H ACE 0 2H ACE 0 -17.333 -1.351 6.785 229 3H ACE 0 3H ACE 0 -17.940 -2.776 5.937 230 H GLU 1 H GLU 1 -18.332 0.639 6.470 231 HA GLU 1 HA GLU 1 -20.680 0.851 4.796 232 1HB GLU 1 1HB GLU 1 -20.358 2.339 6.735 233 2HB GLU 1 2HB GLU 1 -18.917 2.999 5.979 234 1HG GLU 1 1HG GLU 1 -20.355 3.755 4.085 235 2HG GLU 1 2HG GLU 1 -21.758 3.254 5.026 236 H VAL 2 H VAL 2 -20.770 1.700 2.736 237 HA VAL 2 HA VAL 2 -18.624 1.223 0.994 238 HB VAL 2 HB VAL 2 -21.098 2.923 0.651 239 1HG1 VAL 2 1HG1 VAL 2 -19.076 3.573 -0.807 240 2HG1 VAL 2 2HG1 VAL 2 -19.361 2.037 -1.627 241 3HG1 VAL 2 3HG1 VAL 2 -20.622 3.272 -1.606 242 1HG2 VAL 2 1HG2 VAL 2 -21.083 0.323 0.888 243 2HG2 VAL 2 2HG2 VAL 2 -22.076 1.094 -0.349 244 3HG2 VAL 2 3HG2 VAL 2 -20.524 0.372 -0.785 245 H GLN 3 H GLN 3 -19.958 4.289 2.136 246 HA GLN 3 HA GLN 3 -18.122 6.043 1.014 247 1HB GLN 3 1HB GLN 3 -20.133 6.876 1.973 248 2HB GLN 3 2HB GLN 3 -19.775 6.149 3.530 249 1HG GLN 3 1HG GLN 3 -17.925 7.718 3.829 250 2HG GLN 3 2HG GLN 3 -18.316 8.455 2.275 251 1HE2 GLN 3 1HE2 GLN 3 -20.269 9.529 5.600 252 2HE2 GLN 3 2HE2 GLN 3 -18.918 8.445 5.587 253 H ALA 4 H ALA 4 -18.046 4.288 4.046 254 HA ALA 4 HA ALA 4 -15.703 5.416 5.120 255 1HB ALA 4 1HB ALA 4 -16.977 2.723 5.593 256 2HB ALA 4 2HB ALA 4 -15.710 3.437 6.592 257 3HB ALA 4 3HB ALA 4 -17.293 4.209 6.491 258 H LEU 5 H LEU 5 -16.242 2.432 3.264 259 HA LEU 5 HA LEU 5 -13.546 1.618 3.292 260 1HB LEU 5 1HB LEU 5 -15.818 0.881 1.460 261 2HB LEU 5 2HB LEU 5 -14.245 0.109 1.418 262 HG LEU 5 HG LEU 5 -16.144 0.091 3.768 263 1HD1 LEU 5 1HD1 LEU 5 -16.330 -1.374 1.466 264 2HD1 LEU 5 2HD1 LEU 5 -15.408 -2.439 2.525 265 3HD1 LEU 5 3HD1 LEU 5 -16.983 -1.837 3.037 266 1HD2 LEU 5 1HD2 LEU 5 -13.359 -0.281 3.693 267 2HD2 LEU 5 2HD2 LEU 5 -14.460 -0.604 5.030 268 3HD2 LEU 5 3HD2 LEU 5 -14.077 -1.881 3.874 269 H LYS 6 H LYS 6 -15.379 3.622 1.015 270 HA LYS 6 HA LYS 6 -13.437 3.609 -1.020 271 1HB LYS 6 1HB LYS 6 -15.472 5.710 -0.279 272 2HB LYS 6 2HB LYS 6 -14.514 5.736 -1.753 273 1HG LYS 6 1HG LYS 6 -15.492 3.579 -2.406 274 2HG LYS 6 2HG LYS 6 -16.488 3.615 -0.950 275 1HD LYS 6 1HD LYS 6 -17.827 4.390 -2.750 276 2HD LYS 6 2HD LYS 6 -17.425 5.784 -1.748 277 1HE LYS 6 1HE LYS 6 -15.734 6.486 -3.306 278 2HE LYS 6 2HE LYS 6 -15.932 5.010 -4.250 279 1HZ LYS 6 1HZ LYS 6 -18.022 7.084 -3.875 280 2HZ LYS 6 2HZ LYS 6 -17.050 6.922 -5.258 281 3HZ LYS 6 3HZ LYS 6 -18.155 5.697 -4.836 282 H LYS 7 H LYS 7 -13.873 5.649 1.819 283 HA LYS 7 HA LYS 7 -11.718 7.413 1.240 284 1HB LYS 7 1HB LYS 7 -13.419 6.837 3.618 285 2HB LYS 7 2HB LYS 7 -11.886 7.655 3.896 286 1HG LYS 7 1HG LYS 7 -13.653 9.273 3.664 287 2HG LYS 7 2HG LYS 7 -12.540 9.399 2.303 288 1HD LYS 7 1HD LYS 7 -14.134 7.983 0.981 289 2HD LYS 7 2HD LYS 7 -15.269 8.118 2.326 290 1HE LYS 7 1HE LYS 7 -15.256 10.546 2.103 291 2HE LYS 7 2HE LYS 7 -14.110 10.424 0.770 292 1HZ LYS 7 1HZ LYS 7 -16.158 8.802 0.011 293 2HZ LYS 7 2HZ LYS 7 -16.957 10.089 0.767 294 3HZ LYS 7 3HZ LYS 7 -15.901 10.389 -0.525 295 H ARG 8 H ARG 8 -12.001 4.295 2.758 296 HA ARG 8 HA ARG 8 -9.441 4.214 3.989 297 1HB ARG 8 1HB ARG 8 -11.337 2.629 4.482 298 2HB ARG 8 2HB ARG 8 -11.041 1.879 2.919 299 1HG ARG 8 1HG ARG 8 -9.927 0.514 4.441 300 2HG ARG 8 2HG ARG 8 -8.654 1.515 3.740 301 1HD ARG 8 1HD ARG 8 -9.229 3.081 5.778 302 2HD ARG 8 2HD ARG 8 -9.849 1.582 6.465 303 HE ARG 8 HE ARG 8 -7.142 2.356 6.266 304 1HH1 ARG 8 1HH1 ARG 8 -9.215 -0.468 6.039 305 2HH1 ARG 8 2HH1 ARG 8 -7.924 -1.602 6.305 306 1HH2 ARG 8 1HH2 ARG 8 -5.456 0.898 6.668 307 2HH2 ARG 8 2HH2 ARG 8 -5.763 -0.822 6.648 308 H VAL 9 H VAL 9 -10.730 3.166 0.881 309 HA VAL 9 HA VAL 9 -8.437 2.021 -0.225 310 HB VAL 9 HB VAL 9 -10.745 3.453 -1.560 311 1HG1 VAL 9 1HG1 VAL 9 -8.391 2.034 -2.732 312 2HG1 VAL 9 2HG1 VAL 9 -9.950 1.986 -3.553 313 3HG1 VAL 9 3HG1 VAL 9 -9.166 3.534 -3.243 314 1HG2 VAL 9 1HG2 VAL 9 -11.209 1.382 -0.230 315 2HG2 VAL 9 2HG2 VAL 9 -11.657 1.284 -1.932 316 3HG2 VAL 9 3HG2 VAL 9 -10.183 0.503 -1.362 317 H GLN 10 H GLN 10 -9.645 5.357 -0.443 318 HA GLN 10 HA GLN 10 -7.561 6.347 -2.047 319 1HB GLN 10 1HB GLN 10 -9.299 7.815 -0.060 320 2HB GLN 10 2HB GLN 10 -8.298 8.578 -1.286 321 1HG GLN 10 1HG GLN 10 -10.612 6.727 -1.815 322 2HG GLN 10 2HG GLN 10 -10.649 8.485 -1.935 323 1HE2 GLN 10 1HE2 GLN 10 -9.509 8.537 -5.188 324 2HE2 GLN 10 2HE2 GLN 10 -10.269 9.334 -3.852 325 H ALA 11 H ALA 11 -7.906 6.121 1.465 326 HA ALA 11 HA ALA 11 -5.567 7.602 2.093 327 1HB ALA 11 1HB ALA 11 -7.632 6.754 3.557 328 2HB ALA 11 2HB ALA 11 -6.472 5.484 3.951 329 3HB ALA 11 3HB ALA 11 -6.068 7.172 4.259 330 H LEU 12 H LEU 12 -6.229 4.128 1.793 331 HA LEU 12 HA LEU 12 -3.648 3.231 2.456 332 1HB LEU 12 1HB LEU 12 -5.864 2.029 0.828 333 2HB LEU 12 2HB LEU 12 -4.334 1.206 1.031 334 HG LEU 12 HG LEU 12 -5.956 2.091 3.398 335 1HD1 LEU 12 1HD1 LEU 12 -7.312 0.641 1.860 336 2HD1 LEU 12 2HD1 LEU 12 -6.094 -0.615 2.077 337 3HD1 LEU 12 3HD1 LEU 12 -7.025 -0.041 3.460 338 1HD2 LEU 12 1HD2 LEU 12 -3.526 0.524 2.883 339 2HD2 LEU 12 2HD2 LEU 12 -4.030 1.385 4.339 340 3HD2 LEU 12 3HD2 LEU 12 -4.657 -0.231 4.005 341 H LYS 13 H LYS 13 -5.112 3.830 -0.747 342 HA LYS 13 HA LYS 13 -2.855 3.163 -2.270 343 1HB LYS 13 1HB LYS 13 -5.263 4.861 -2.731 344 2HB LYS 13 2HB LYS 13 -3.936 4.981 -3.873 345 1HG LYS 13 1HG LYS 13 -5.766 3.382 -4.501 346 2HG LYS 13 2HG LYS 13 -4.138 2.706 -4.503 347 1HD LYS 13 1HD LYS 13 -4.522 1.509 -2.518 348 2HD LYS 13 2HD LYS 13 -5.955 2.457 -2.122 349 1HE LYS 13 1HE LYS 13 -6.559 0.222 -2.889 350 2HE LYS 13 2HE LYS 13 -7.151 1.456 -3.995 351 1HZ LYS 13 1HZ LYS 13 -4.672 -0.128 -4.421 352 2HZ LYS 13 2HZ LYS 13 -6.179 -0.486 -5.115 353 3HZ LYS 13 3HZ LYS 13 -5.383 0.961 -5.514 354 H ALA 14 H ALA 14 -3.682 6.149 -0.602 355 HA ALA 14 HA ALA 14 -1.624 7.736 -1.772 356 1HB ALA 14 1HB ALA 14 -3.632 8.630 -0.572 357 2HB ALA 14 2HB ALA 14 -2.880 8.122 0.939 358 3HB ALA 14 3HB ALA 14 -2.099 9.341 -0.069 359 H ARG 15 H ARG 15 -1.873 5.735 1.114 360 HA ARG 15 HA ARG 15 0.702 6.323 2.171 361 1HB ARG 15 1HB ARG 15 -1.556 5.028 3.045 362 2HB ARG 15 2HB ARG 15 -0.476 3.678 2.731 363 1HG ARG 15 1HG ARG 15 0.087 6.011 4.535 364 2HG ARG 15 2HG ARG 15 -0.363 4.384 5.044 365 1HD ARG 15 1HD ARG 15 1.673 3.509 4.023 366 2HD ARG 15 2HD ARG 15 2.116 5.133 3.504 367 HE ARG 15 HE ARG 15 2.788 5.623 5.642 368 1HH1 ARG 15 1HH1 ARG 15 1.203 2.493 5.643 369 2HH1 ARG 15 2HH1 ARG 15 1.443 2.226 7.340 370 1HH2 ARG 15 1HH2 ARG 15 3.093 5.297 7.854 371 2HH2 ARG 15 2HH2 ARG 15 2.513 3.840 8.610 372 H ASN 16 H ASN 16 -0.679 3.743 0.260 373 HA ASN 16 HA ASN 16 1.534 2.083 -0.056 374 1HB ASN 16 1HB ASN 16 -0.984 2.588 -1.609 375 2HB ASN 16 2HB ASN 16 0.242 1.537 -2.291 376 1HD2 ASN 16 1HD2 ASN 16 -1.060 -1.162 -0.592 377 2HD2 ASN 16 2HD2 ASN 16 -0.407 -0.486 -2.040 378 H TYR 17 H TYR 17 0.395 4.841 -1.923 379 HA TYR 17 HA TYR 17 2.218 4.736 -4.031 380 1HB TYR 17 1HB TYR 17 0.131 6.251 -3.623 381 2HB TYR 17 2HB TYR 17 1.283 7.341 -2.865 382 HD1 TYR 17 HD1 TYR 17 3.497 7.721 -4.423 383 HD2 TYR 17 HD2 TYR 17 -0.382 6.649 -5.808 384 HE1 TYR 17 HE1 TYR 17 4.047 8.615 -6.645 385 HE2 TYR 17 HE2 TYR 17 0.160 7.541 -8.035 386 HH TYR 17 HH TYR 17 1.981 8.112 -9.395 387 H ALA 18 H ALA 18 2.420 6.519 -0.942 388 HA ALA 18 HA ALA 18 5.003 7.574 -1.399 389 1HB ALA 18 1HB ALA 18 3.075 7.658 0.686 390 2HB ALA 18 2HB ALA 18 4.633 7.227 1.383 391 3HB ALA 18 3HB ALA 18 4.471 8.701 0.433 392 H ALA 19 H ALA 19 3.895 4.686 0.336 393 HA ALA 19 HA ALA 19 6.390 3.856 1.286 394 1HB ALA 19 1HB ALA 19 3.925 2.271 0.613 395 2HB ALA 19 2HB ALA 19 5.340 1.592 1.417 396 3HB ALA 19 3HB ALA 19 4.419 2.882 2.191 397 H LYS 20 H LYS 20 4.757 3.238 -1.794 398 HA LYS 20 HA LYS 20 6.662 1.381 -2.776 399 1HB LYS 20 1HB LYS 20 4.657 3.154 -4.171 400 2HB LYS 20 2HB LYS 20 5.724 2.065 -5.052 401 1HG LYS 20 1HG LYS 20 4.791 0.160 -3.930 402 2HG LYS 20 2HG LYS 20 3.821 1.204 -2.892 403 1HD LYS 20 1HD LYS 20 2.588 2.002 -4.847 404 2HD LYS 20 2HD LYS 20 3.559 0.957 -5.888 405 1HE LYS 20 1HE LYS 20 2.710 -1.007 -4.750 406 2HE LYS 20 2HE LYS 20 1.812 0.008 -3.622 407 1HZ LYS 20 1HZ LYS 20 1.336 0.157 -6.537 408 2HZ LYS 20 2HZ LYS 20 0.556 -1.001 -5.568 409 3HZ LYS 20 3HZ LYS 20 0.323 0.648 -5.264 410 H GLN 21 H GLN 21 6.423 4.913 -2.904 411 HA GLN 21 HA GLN 21 8.638 5.295 -4.657 412 1HB GLN 21 1HB GLN 21 7.656 7.209 -2.521 413 2HB GLN 21 2HB GLN 21 8.647 7.610 -3.916 414 1HG GLN 21 1HG GLN 21 5.744 6.910 -3.802 415 2HG GLN 21 2HG GLN 21 6.523 8.334 -4.494 416 1HE2 GLN 21 1HE2 GLN 21 5.632 5.238 -6.791 417 2HE2 GLN 21 2HE2 GLN 21 5.024 5.527 -5.192 418 H LYS 22 H LYS 22 8.205 4.973 -1.210 419 HA LYS 22 HA LYS 22 10.818 5.583 -0.367 420 1HB LYS 22 1HB LYS 22 8.396 4.478 0.774 421 2HB LYS 22 2HB LYS 22 9.804 3.601 1.354 422 1HG LYS 22 1HG LYS 22 9.541 6.596 1.471 423 2HG LYS 22 2HG LYS 22 9.088 5.511 2.788 424 1HD LYS 22 1HD LYS 22 11.432 4.595 2.697 425 2HD LYS 22 2HD LYS 22 11.822 5.906 1.584 426 1HE LYS 22 1HE LYS 22 10.723 6.292 4.363 427 2HE LYS 22 2HE LYS 22 12.433 6.370 3.948 428 1HZ LYS 22 1HZ LYS 22 10.521 8.085 2.509 429 2HZ LYS 22 2HZ LYS 22 11.028 8.528 4.063 430 3HZ LYS 22 3HZ LYS 22 12.168 8.332 2.826 431 H VAL 23 H VAL 23 9.269 2.519 -1.290 432 HA VAL 23 HA VAL 23 11.431 0.804 -0.811 433 HB VAL 23 HB VAL 23 9.312 0.571 -2.960 434 1HG1 VAL 23 1HG1 VAL 23 11.374 -0.823 -3.292 435 2HG1 VAL 23 2HG1 VAL 23 10.976 -1.645 -1.784 436 3HG1 VAL 23 3HG1 VAL 23 9.868 -1.728 -3.155 437 1HG2 VAL 23 1HG2 VAL 23 9.371 -0.136 -0.067 438 2HG2 VAL 23 2HG2 VAL 23 8.056 0.518 -1.043 439 3HG2 VAL 23 3HG2 VAL 23 8.489 -1.188 -1.177 440 H GLN 24 H GLN 24 10.502 2.541 -3.762 441 HA GLN 24 HA GLN 24 12.660 1.617 -5.332 442 1HB GLN 24 1HB GLN 24 11.013 4.140 -5.620 443 2HB GLN 24 2HB GLN 24 12.063 3.465 -6.858 444 1HG GLN 24 1HG GLN 24 10.683 1.493 -7.010 445 2HG GLN 24 2HG GLN 24 9.671 2.064 -5.688 446 1HE2 GLN 24 1HE2 GLN 24 9.071 4.856 -8.380 447 2HE2 GLN 24 2HE2 GLN 24 10.385 4.786 -7.260 448 H ALA 25 H ALA 25 12.231 4.457 -3.275 449 HA ALA 25 HA ALA 25 14.632 5.775 -4.015 450 1HB ALA 25 1HB ALA 25 12.747 5.985 -1.707 451 2HB ALA 25 2HB ALA 25 14.311 6.795 -1.621 452 3HB ALA 25 3HB ALA 25 13.183 7.193 -2.917 453 H LEU 26 H LEU 26 13.791 3.565 -1.391 454 HA LEU 26 HA LEU 26 16.329 3.507 -0.161 455 1HB LEU 26 1HB LEU 26 14.123 1.446 -0.216 456 2HB LEU 26 2HB LEU 26 15.531 1.356 0.821 457 HG LEU 26 HG LEU 26 13.457 3.544 0.924 458 1HD1 LEU 26 1HD1 LEU 26 12.794 1.174 1.622 459 2HD1 LEU 26 2HD1 LEU 26 13.893 1.417 2.978 460 3HD1 LEU 26 3HD1 LEU 26 12.512 2.490 2.762 461 1HD2 LEU 26 1HD2 LEU 26 15.813 2.909 2.693 462 2HD2 LEU 26 2HD2 LEU 26 15.625 4.324 1.659 463 3HD2 LEU 26 3HD2 LEU 26 14.567 4.103 3.057 464 H ARG 27 H ARG 27 14.875 1.673 -2.796 465 HA ARG 27 HA ARG 27 16.889 -0.293 -3.038 466 1HB ARG 27 1HB ARG 27 14.494 0.259 -4.326 467 2HB ARG 27 2HB ARG 27 15.693 0.535 -5.583 468 1HG ARG 27 1HG ARG 27 15.214 -1.689 -5.870 469 2HG ARG 27 2HG ARG 27 16.624 -1.771 -4.808 470 1HD ARG 27 1HD ARG 27 14.910 -1.745 -2.897 471 2HD ARG 27 2HD ARG 27 13.729 -2.155 -4.141 472 HE ARG 27 HE ARG 27 15.932 -3.911 -4.310 473 1HH1 ARG 27 1HH1 ARG 27 13.116 -3.250 -2.353 474 2HH1 ARG 27 2HH1 ARG 27 13.077 -4.830 -1.623 475 1HH2 ARG 27 1HH2 ARG 27 15.914 -5.991 -3.351 476 2HH2 ARG 27 2HH2 ARG 27 14.692 -6.379 -2.174 477 H HIS 28 H HIS 28 16.496 2.927 -4.378 478 HA HIS 28 HA HIS 28 18.688 2.857 -6.167 479 1HB HIS 28 1HB HIS 28 16.773 4.471 -6.249 480 2HB HIS 28 2HB HIS 28 17.428 5.247 -4.815 481 HD1 HIS 28 HD1 HIS 28 17.269 7.280 -6.791 482 HD2 HIS 28 HD2 HIS 28 20.380 4.523 -6.963 483 HE1 HIS 28 HE1 HIS 28 19.061 8.318 -8.237 484 H LYS 29 H LYS 29 18.287 4.049 -2.874 485 HA LYS 29 HA LYS 29 20.974 4.964 -2.611 486 1HB LYS 29 1HB LYS 29 19.097 5.898 -1.310 487 2HB LYS 29 2HB LYS 29 18.905 4.356 -0.494 488 1HG LYS 29 1HG LYS 29 21.162 4.599 0.456 489 2HG LYS 29 2HG LYS 29 21.296 6.181 -0.318 490 1HD LYS 29 1HD LYS 29 19.392 6.986 0.958 491 2HD LYS 29 2HD LYS 29 19.184 5.394 1.689 492 1HE LYS 29 1HE LYS 29 21.407 5.589 2.709 493 2HE LYS 29 2HE LYS 29 21.587 7.192 1.995 494 1HZ LYS 29 1HZ LYS 29 19.154 6.970 3.453 495 2HZ LYS 29 2HZ LYS 29 20.484 6.604 4.440 496 3HZ LYS 29 3HZ LYS 29 20.408 8.094 3.624 497 H CYS 30 H CYS 30 19.220 2.134 -1.407 498 HA CYS 30 HA CYS 30 21.726 0.648 -1.231 499 1HB CYS 30 1HB CYS 30 19.822 1.011 1.088 500 2HB CYS 30 2HB CYS 30 21.119 -0.173 1.046 501 H GLY 31 H GLY 31 20.925 -0.590 -2.951 502 1HA GLY 31 1HA GLY 31 18.376 -1.929 -2.736 503 2HA GLY 31 2HA GLY 31 19.565 -2.144 -4.012 504 1HN NH2 32 1HN NH2 32 18.665 -3.074 -0.760 505 2HN NH2 32 2HN NH2 32 19.596 -4.540 -0.711 Start of MODEL 11 1 1H ACE 0 1H ACE 0 -18.218 0.794 -6.866 2 2H ACE 0 2H ACE 0 -19.700 0.381 -7.736 3 3H ACE 0 3H ACE 0 -18.394 -0.802 -7.603 4 H GLU 1 H GLU 1 -19.718 -2.347 -6.625 5 HA GLU 1 HA GLU 1 -21.275 -1.822 -4.305 6 1HB GLU 1 1HB GLU 1 -21.659 -3.705 -5.912 7 2HB GLU 1 2HB GLU 1 -20.211 -4.480 -5.288 8 1HG GLU 1 1HG GLU 1 -22.207 -5.441 -4.301 9 2HG GLU 1 2HG GLU 1 -21.230 -4.627 -3.078 10 H VAL 2 H VAL 2 -20.886 -2.943 -2.188 11 HA VAL 2 HA VAL 2 -18.524 -2.102 -0.982 12 HB VAL 2 HB VAL 2 -20.156 -4.423 0.030 13 1HG1 VAL 2 1HG1 VAL 2 -18.037 -2.782 1.095 14 2HG1 VAL 2 2HG1 VAL 2 -19.481 -2.702 2.106 15 3HG1 VAL 2 3HG1 VAL 2 -18.750 -4.261 1.735 16 1HG2 VAL 2 1HG2 VAL 2 -21.359 -2.161 -0.737 17 2HG2 VAL 2 2HG2 VAL 2 -21.882 -3.098 0.662 18 3HG2 VAL 2 3HG2 VAL 2 -20.854 -1.681 0.882 19 H ALA 3 H ALA 3 -19.410 -5.336 -2.172 20 HA ALA 3 HA ALA 3 -17.115 -6.720 -1.391 21 1HB ALA 3 1HB ALA 3 -19.396 -7.374 -2.760 22 2HB ALA 3 2HB ALA 3 -18.150 -7.542 -3.999 23 3HB ALA 3 3HB ALA 3 -18.021 -8.446 -2.490 24 H GLN 4 H GLN 4 -17.789 -4.872 -4.328 25 HA GLN 4 HA GLN 4 -15.437 -5.394 -5.749 26 1HB GLN 4 1HB GLN 4 -17.092 -2.872 -5.647 27 2HB GLN 4 2HB GLN 4 -15.872 -3.222 -6.867 28 1HG GLN 4 1HG GLN 4 -18.375 -4.826 -6.390 29 2HG GLN 4 2HG GLN 4 -18.148 -3.633 -7.672 30 1HE2 GLN 4 1HE2 GLN 4 -17.153 -7.365 -8.364 31 2HE2 GLN 4 2HE2 GLN 4 -18.256 -6.798 -7.147 32 H LEU 5 H LEU 5 -16.233 -2.849 -3.452 33 HA LEU 5 HA LEU 5 -13.740 -1.542 -3.517 34 1HB LEU 5 1HB LEU 5 -15.960 -1.620 -1.493 35 2HB LEU 5 2HB LEU 5 -14.554 -0.584 -1.317 36 HG LEU 5 HG LEU 5 -16.489 -0.480 -3.630 37 1HD1 LEU 5 1HD1 LEU 5 -16.409 0.912 -1.007 38 2HD1 LEU 5 2HD1 LEU 5 -16.908 1.830 -2.428 39 3HD1 LEU 5 3HD1 LEU 5 -17.789 0.375 -1.965 40 1HD2 LEU 5 1HD2 LEU 5 -14.143 0.245 -4.080 41 2HD2 LEU 5 2HD2 LEU 5 -15.352 1.514 -4.281 42 3HD2 LEU 5 3HD2 LEU 5 -14.345 1.477 -2.834 43 H GLU 6 H GLU 6 -15.037 -4.143 -1.506 44 HA GLU 6 HA GLU 6 -12.910 -4.307 0.339 45 1HB GLU 6 1HB GLU 6 -14.911 -6.319 -0.685 46 2HB GLU 6 2HB GLU 6 -13.674 -6.770 0.480 47 1HG GLU 6 1HG GLU 6 -15.577 -4.500 0.962 48 2HG GLU 6 2HG GLU 6 -15.967 -6.169 1.375 49 H LYS 7 H LYS 7 -13.450 -5.758 -2.829 50 HA LYS 7 HA LYS 7 -11.109 -7.373 -2.842 51 1HB LYS 7 1HB LYS 7 -12.775 -6.284 -5.128 52 2HB LYS 7 2HB LYS 7 -11.517 -7.501 -5.297 53 1HG LYS 7 1HG LYS 7 -12.751 -9.096 -4.092 54 2HG LYS 7 2HG LYS 7 -13.876 -7.885 -3.483 55 1HD LYS 7 1HD LYS 7 -15.046 -9.042 -5.163 56 2HD LYS 7 2HD LYS 7 -14.551 -7.524 -5.906 57 1HE LYS 7 1HE LYS 7 -12.940 -10.043 -6.185 58 2HE LYS 7 2HE LYS 7 -14.268 -9.655 -7.275 59 1HZ LYS 7 1HZ LYS 7 -12.742 -7.383 -7.204 60 2HZ LYS 7 2HZ LYS 7 -11.601 -8.641 -7.249 61 3HZ LYS 7 3HZ LYS 7 -12.789 -8.522 -8.453 62 H GLU 8 H GLU 8 -11.840 -4.089 -3.769 63 HA GLU 8 HA GLU 8 -9.370 -3.548 -5.101 64 1HB GLU 8 1HB GLU 8 -11.349 -2.225 -5.580 65 2HB GLU 8 2HB GLU 8 -11.498 -1.758 -3.894 66 1HG GLU 8 1HG GLU 8 -10.606 0.121 -4.840 67 2HG GLU 8 2HG GLU 8 -9.166 -0.697 -4.238 68 H VAL 9 H VAL 9 -10.650 -2.914 -1.846 69 HA VAL 9 HA VAL 9 -8.380 -1.573 -0.849 70 HB VAL 9 HB VAL 9 -10.529 -3.148 0.597 71 1HG1 VAL 9 1HG1 VAL 9 -8.012 -2.103 1.595 72 2HG1 VAL 9 2HG1 VAL 9 -9.397 -1.365 2.407 73 3HG1 VAL 9 3HG1 VAL 9 -9.208 -3.115 2.400 74 1HG2 VAL 9 1HG2 VAL 9 -10.501 -0.587 -0.580 75 2HG2 VAL 9 2HG2 VAL 9 -11.755 -1.305 0.432 76 3HG2 VAL 9 3HG2 VAL 9 -10.470 -0.346 1.166 77 H ALA 10 H ALA 10 -9.334 -4.969 -0.905 78 HA ALA 10 HA ALA 10 -7.095 -5.926 0.551 79 1HB ALA 10 1HB ALA 10 -8.960 -7.328 -1.358 80 2HB ALA 10 2HB ALA 10 -7.738 -8.142 -0.380 81 3HB ALA 10 3HB ALA 10 -9.067 -7.288 0.404 82 H GLN 11 H GLN 11 -7.643 -5.075 -2.779 83 HA GLN 11 HA GLN 11 -5.401 -6.461 -3.870 84 1HB GLN 11 1HB GLN 11 -7.472 -5.485 -5.107 85 2HB GLN 11 2HB GLN 11 -6.594 -3.965 -5.048 86 1HG GLN 11 1HG GLN 11 -6.274 -5.157 -7.170 87 2HG GLN 11 2HG GLN 11 -4.764 -4.893 -6.298 88 1HE2 GLN 11 1HE2 GLN 11 -3.921 -8.249 -6.337 89 2HE2 GLN 11 2HE2 GLN 11 -3.450 -6.582 -6.243 90 H ALA 12 H ALA 12 -6.041 -3.123 -2.904 91 HA ALA 12 HA ALA 12 -3.431 -2.188 -3.451 92 1HB ALA 12 1HB ALA 12 -5.874 -1.078 -2.464 93 2HB ALA 12 2HB ALA 12 -4.521 -0.544 -1.468 94 3HB ALA 12 3HB ALA 12 -4.497 -0.269 -3.209 95 H GLU 13 H GLU 13 -5.023 -3.354 -0.501 96 HA GLU 13 HA GLU 13 -2.882 -2.839 1.250 97 1HB GLU 13 1HB GLU 13 -5.303 -4.546 1.323 98 2HB GLU 13 2HB GLU 13 -4.007 -4.976 2.430 99 1HG GLU 13 1HG GLU 13 -5.208 -2.222 2.251 100 2HG GLU 13 2HG GLU 13 -5.749 -3.465 3.378 101 H ALA 14 H ALA 14 -3.544 -5.574 -0.882 102 HA ALA 14 HA ALA 14 -1.548 -7.301 0.139 103 1HB ALA 14 1HB ALA 14 -3.480 -7.625 -1.699 104 2HB ALA 14 2HB ALA 14 -2.101 -7.383 -2.769 105 3HB ALA 14 3HB ALA 14 -2.078 -8.690 -1.583 106 H GLU 15 H GLU 15 -1.561 -5.084 -2.631 107 HA GLU 15 HA GLU 15 1.104 -5.281 -3.371 108 1HB GLU 15 1HB GLU 15 -1.026 -4.081 -4.389 109 2HB GLU 15 2HB GLU 15 -0.388 -2.693 -3.520 110 1HG GLU 15 1HG GLU 15 1.720 -2.915 -4.718 111 2HG GLU 15 2HG GLU 15 1.052 -4.308 -5.568 112 H ASN 16 H ASN 16 -0.532 -2.934 -1.290 113 HA ASN 16 HA ASN 16 1.593 -1.337 -0.528 114 1HB ASN 16 1HB ASN 16 -0.877 -1.032 -0.058 115 2HB ASN 16 2HB ASN 16 -0.702 -2.180 1.257 116 1HD2 ASN 16 1HD2 ASN 16 -0.064 1.633 1.907 117 2HD2 ASN 16 2HD2 ASN 16 -0.917 0.962 0.557 118 H TYR 17 H TYR 17 0.383 -4.285 1.006 119 HA TYR 17 HA TYR 17 2.138 -4.371 3.184 120 1HB TYR 17 1HB TYR 17 0.101 -5.811 2.867 121 2HB TYR 17 2HB TYR 17 1.004 -6.746 1.684 122 HD1 TYR 17 HD1 TYR 17 3.193 -7.874 2.516 123 HD2 TYR 17 HD2 TYR 17 0.156 -6.396 5.111 124 HE1 TYR 17 HE1 TYR 17 4.046 -9.303 4.321 125 HE2 TYR 17 HE2 TYR 17 1.006 -7.825 6.921 126 HH TYR 17 HH TYR 17 3.524 -8.895 7.389 127 H GLN 18 H GLN 18 2.463 -5.573 -0.121 128 HA GLN 18 HA GLN 18 4.995 -6.815 0.336 129 1HB GLN 18 1HB GLN 18 3.541 -6.041 -2.194 130 2HB GLN 18 2HB GLN 18 5.088 -6.880 -2.189 131 1HG GLN 18 1HG GLN 18 4.116 -8.753 -1.016 132 2HG GLN 18 2HG GLN 18 2.578 -7.902 -0.883 133 1HE2 GLN 18 1HE2 GLN 18 3.287 -10.181 -4.037 134 2HE2 GLN 18 2HE2 GLN 18 4.194 -10.204 -2.563 135 H LEU 19 H LEU 19 3.960 -3.650 -0.823 136 HA LEU 19 HA LEU 19 6.522 -2.770 -1.688 137 1HB LEU 19 1HB LEU 19 4.353 -0.973 -0.615 138 2HB LEU 19 2HB LEU 19 5.611 -0.573 -1.765 139 HG LEU 19 HG LEU 19 3.187 -2.299 -2.258 140 1HD1 LEU 19 1HD1 LEU 19 4.043 0.367 -3.362 141 2HD1 LEU 19 2HD1 LEU 19 2.628 -0.551 -3.872 142 3HD1 LEU 19 3HD1 LEU 19 2.726 0.072 -2.227 143 1HD2 LEU 19 1HD2 LEU 19 5.606 -1.785 -3.951 144 2HD2 LEU 19 2HD2 LEU 19 4.846 -3.324 -3.539 145 3HD2 LEU 19 3HD2 LEU 19 4.045 -2.211 -4.651 146 H GLU 20 H GLU 20 4.697 -2.050 1.309 147 HA GLU 20 HA GLU 20 6.863 -0.665 2.482 148 1HB GLU 20 1HB GLU 20 4.411 -1.892 3.727 149 2HB GLU 20 2HB GLU 20 5.563 -0.888 4.604 150 1HG GLU 20 1HG GLU 20 5.125 0.793 2.654 151 2HG GLU 20 2HG GLU 20 3.644 -0.140 2.453 152 H GLN 21 H GLN 21 6.067 -4.048 2.343 153 HA GLN 21 HA GLN 21 7.759 -4.878 4.488 154 1HB GLN 21 1HB GLN 21 5.962 -6.301 3.451 155 2HB GLN 21 2HB GLN 21 6.960 -6.429 2.011 156 1HG GLN 21 1HG GLN 21 7.362 -8.400 3.155 157 2HG GLN 21 2HG GLN 21 8.748 -7.389 3.552 158 1HE2 GLN 21 1HE2 GLN 21 6.292 -7.013 6.664 159 2HE2 GLN 21 2HE2 GLN 21 6.075 -6.221 5.145 160 H GLU 22 H GLU 22 8.073 -4.269 1.071 161 HA GLU 22 HA GLU 22 10.773 -5.143 0.805 162 1HB GLU 22 1HB GLU 22 9.201 -5.088 -1.084 163 2HB GLU 22 2HB GLU 22 9.091 -3.339 -0.949 164 1HG GLU 22 1HG GLU 22 11.136 -2.998 -1.886 165 2HG GLU 22 2HG GLU 22 11.761 -4.544 -1.329 166 H VAL 23 H VAL 23 9.162 -2.015 1.221 167 HA VAL 23 HA VAL 23 11.425 -0.361 1.085 168 HB VAL 23 HB VAL 23 8.860 -0.006 2.646 169 1HG1 VAL 23 1HG1 VAL 23 11.242 1.767 2.401 170 2HG1 VAL 23 2HG1 VAL 23 9.634 2.481 2.501 171 3HG1 VAL 23 3HG1 VAL 23 10.218 1.444 3.801 172 1HG2 VAL 23 1HG2 VAL 23 9.818 1.128 0.024 173 2HG2 VAL 23 2HG2 VAL 23 8.519 -0.040 0.259 174 3HG2 VAL 23 3HG2 VAL 23 8.339 1.615 0.848 175 H ALA 24 H ALA 24 9.828 -1.867 3.883 176 HA ALA 24 HA ALA 24 11.592 -0.924 5.841 177 1HB ALA 24 1HB ALA 24 9.722 -3.252 5.688 178 2HB ALA 24 2HB ALA 24 10.834 -3.107 7.050 179 3HB ALA 24 3HB ALA 24 9.662 -1.829 6.730 180 H GLN 25 H GLN 25 11.670 -3.780 3.794 181 HA GLN 25 HA GLN 25 13.890 -5.051 4.971 182 1HB GLN 25 1HB GLN 25 12.350 -6.187 3.432 183 2HB GLN 25 2HB GLN 25 12.882 -5.151 2.119 184 1HG GLN 25 1HG GLN 25 15.138 -6.097 2.306 185 2HG GLN 25 2HG GLN 25 14.564 -7.171 3.580 186 1HE2 GLN 25 1HE2 GLN 25 13.572 -9.582 1.339 187 2HE2 GLN 25 2HE2 GLN 25 14.128 -9.137 2.919 188 H LEU 26 H LEU 26 13.622 -2.842 2.194 189 HA LEU 26 HA LEU 26 16.372 -2.768 1.594 190 1HB LEU 26 1HB LEU 26 14.311 -0.612 1.112 191 2HB LEU 26 2HB LEU 26 15.876 -0.728 0.335 192 HG LEU 26 HG LEU 26 13.560 -2.637 -0.014 193 1HD1 LEU 26 1HD1 LEU 26 14.837 -0.622 -1.861 194 2HD1 LEU 26 2HD1 LEU 26 13.648 -1.823 -2.359 195 3HD1 LEU 26 3HD1 LEU 26 13.202 -0.572 -1.200 196 1HD2 LEU 26 1HD2 LEU 26 16.144 -3.382 -0.118 197 2HD2 LEU 26 2HD2 LEU 26 14.879 -4.080 -1.132 198 3HD2 LEU 26 3HD2 LEU 26 15.918 -2.807 -1.770 199 H GLU 27 H GLU 27 14.380 -0.409 3.404 200 HA GLU 27 HA GLU 27 16.406 1.327 4.188 201 1HB GLU 27 1HB GLU 27 13.795 0.517 5.441 202 2HB GLU 27 2HB GLU 27 14.870 1.616 6.285 203 1HG GLU 27 1HG GLU 27 13.950 2.164 3.485 204 2HG GLU 27 2HG GLU 27 12.988 2.612 4.893 205 H HIS 28 H HIS 28 15.199 -1.549 5.891 206 HA HIS 28 HA HIS 28 16.820 -1.348 8.156 207 1HB HIS 28 1HB HIS 28 14.843 -2.792 8.009 208 2HB HIS 28 2HB HIS 28 15.671 -3.820 6.852 209 HD1 HIS 28 HD1 HIS 28 16.694 -2.555 10.324 210 HD2 HIS 28 HD2 HIS 28 16.312 -6.056 8.114 211 HE1 HIS 28 HE1 HIS 28 17.488 -4.440 11.824 212 H GLU 29 H GLU 29 17.352 -3.284 5.195 213 HA GLU 29 HA GLU 29 19.900 -4.231 6.023 214 1HB GLU 29 1HB GLU 29 18.764 -3.990 3.230 215 2HB GLU 29 2HB GLU 29 20.191 -4.914 3.671 216 1HG GLU 29 1HG GLU 29 17.379 -5.444 4.607 217 2HG GLU 29 2HG GLU 29 18.261 -6.354 3.383 218 H CYS 30 H CYS 30 18.803 -1.352 4.487 219 HA CYS 30 HA CYS 30 21.496 -0.519 3.734 220 1HB CYS 30 1HB CYS 30 18.757 0.643 3.249 221 2HB CYS 30 2HB CYS 30 20.232 1.460 2.766 222 H GLY 31 H GLY 31 20.334 -0.692 6.591 223 1HA GLY 31 1HA GLY 31 21.438 0.588 8.346 224 2HA GLY 31 2HA GLY 31 21.181 2.027 7.374 225 1HN NH2 32 1HN NH2 32 19.401 -0.544 9.029 226 2HN NH2 32 2HN NH2 32 18.059 0.449 9.507 227 1H ACE 0 1H ACE 0 -16.789 0.251 6.764 228 2H ACE 0 2H ACE 0 -16.384 -1.141 5.751 229 3H ACE 0 3H ACE 0 -17.710 -1.243 6.916 230 H GLU 1 H GLU 1 -18.155 1.727 5.966 231 HA GLU 1 HA GLU 1 -20.303 1.119 4.208 232 1HB GLU 1 1HB GLU 1 -19.518 3.282 5.793 233 2HB GLU 1 2HB GLU 1 -19.468 3.896 4.148 234 1HG GLU 1 1HG GLU 1 -21.834 2.612 5.496 235 2HG GLU 1 2HG GLU 1 -21.613 4.335 5.188 236 H VAL 2 H VAL 2 -20.578 1.970 2.033 237 HA VAL 2 HA VAL 2 -18.533 1.281 0.265 238 HB VAL 2 HB VAL 2 -21.015 2.952 -0.071 239 1HG1 VAL 2 1HG1 VAL 2 -18.936 3.558 -1.607 240 2HG1 VAL 2 2HG1 VAL 2 -19.506 2.144 -2.493 241 3HG1 VAL 2 3HG1 VAL 2 -20.585 3.514 -2.233 242 1HG2 VAL 2 1HG2 VAL 2 -20.603 0.251 0.021 243 2HG2 VAL 2 2HG2 VAL 2 -21.989 1.043 -0.725 244 3HG2 VAL 2 3HG2 VAL 2 -20.609 0.566 -1.713 245 H GLN 3 H GLN 3 -19.671 4.533 1.163 246 HA GLN 3 HA GLN 3 -17.698 5.985 -0.177 247 1HB GLN 3 1HB GLN 3 -19.747 6.987 0.730 248 2HB GLN 3 2HB GLN 3 -19.178 6.691 2.366 249 1HG GLN 3 1HG GLN 3 -18.800 8.974 1.888 250 2HG GLN 3 2HG GLN 3 -17.234 8.167 1.875 251 1HE2 GLN 3 1HE2 GLN 3 -18.381 8.611 -1.949 252 2HE2 GLN 3 2HE2 GLN 3 -19.162 7.512 -0.860 253 H ALA 4 H ALA 4 -17.739 4.573 3.045 254 HA ALA 4 HA ALA 4 -15.346 5.689 4.016 255 1HB ALA 4 1HB ALA 4 -16.925 3.237 4.699 256 2HB ALA 4 2HB ALA 4 -15.406 3.604 5.517 257 3HB ALA 4 3HB ALA 4 -16.756 4.735 5.612 258 H LEU 5 H LEU 5 -16.011 2.627 2.334 259 HA LEU 5 HA LEU 5 -13.344 1.685 2.390 260 1HB LEU 5 1HB LEU 5 -15.681 1.008 0.617 261 2HB LEU 5 2HB LEU 5 -14.129 0.203 0.488 262 HG LEU 5 HG LEU 5 -15.940 0.194 2.906 263 1HD1 LEU 5 1HD1 LEU 5 -16.677 -1.167 0.957 264 2HD1 LEU 5 2HD1 LEU 5 -15.158 -2.057 1.069 265 3HD1 LEU 5 3HD1 LEU 5 -16.314 -2.114 2.400 266 1HD2 LEU 5 1HD2 LEU 5 -13.122 -0.586 2.506 267 2HD2 LEU 5 2HD2 LEU 5 -13.972 -0.098 3.974 268 3HD2 LEU 5 3HD2 LEU 5 -14.136 -1.744 3.365 269 H LYS 6 H LYS 6 -15.097 3.773 0.176 270 HA LYS 6 HA LYS 6 -13.263 3.708 -1.961 271 1HB LYS 6 1HB LYS 6 -15.128 5.911 -1.053 272 2HB LYS 6 2HB LYS 6 -14.247 5.925 -2.576 273 1HG LYS 6 1HG LYS 6 -15.417 3.928 -3.303 274 2HG LYS 6 2HG LYS 6 -16.253 3.833 -1.749 275 1HD LYS 6 1HD LYS 6 -17.760 4.809 -3.312 276 2HD LYS 6 2HD LYS 6 -17.210 6.097 -2.238 277 1HE LYS 6 1HE LYS 6 -15.598 6.812 -3.930 278 2HE LYS 6 2HE LYS 6 -16.143 5.520 -5.002 279 1HZ LYS 6 1HZ LYS 6 -18.454 6.736 -4.458 280 2HZ LYS 6 2HZ LYS 6 -17.398 8.060 -4.367 281 3HZ LYS 6 3HZ LYS 6 -17.476 7.132 -5.784 282 H LYS 7 H LYS 7 -13.440 5.682 0.958 283 HA LYS 7 HA LYS 7 -11.195 7.306 0.309 284 1HB LYS 7 1HB LYS 7 -12.823 6.822 2.758 285 2HB LYS 7 2HB LYS 7 -11.226 7.528 2.965 286 1HG LYS 7 1HG LYS 7 -12.925 9.256 2.820 287 2HG LYS 7 2HG LYS 7 -11.822 9.342 1.446 288 1HD LYS 7 1HD LYS 7 -13.514 8.023 0.134 289 2HD LYS 7 2HD LYS 7 -14.623 8.234 1.491 290 1HE LYS 7 1HE LYS 7 -13.330 10.466 -0.073 291 2HE LYS 7 2HE LYS 7 -14.985 9.897 -0.281 292 1HZ LYS 7 1HZ LYS 7 -14.994 10.404 2.321 293 2HZ LYS 7 2HZ LYS 7 -13.830 11.541 1.829 294 3HZ LYS 7 3HZ LYS 7 -15.387 11.574 1.156 295 H ARG 8 H ARG 8 -11.658 4.235 1.893 296 HA ARG 8 HA ARG 8 -9.072 3.908 2.979 297 1HB ARG 8 1HB ARG 8 -10.968 2.451 3.580 298 2HB ARG 8 2HB ARG 8 -11.009 1.821 1.939 299 1HG ARG 8 1HG ARG 8 -9.919 0.187 3.196 300 2HG ARG 8 2HG ARG 8 -8.632 1.031 2.340 301 1HD ARG 8 1HD ARG 8 -8.215 2.380 4.367 302 2HD ARG 8 2HD ARG 8 -9.448 1.447 5.208 303 HE ARG 8 HE ARG 8 -6.751 0.694 4.788 304 1HH1 ARG 8 1HH1 ARG 8 -9.985 -0.662 4.990 305 2HH1 ARG 8 2HH1 ARG 8 -9.414 -2.263 5.366 306 1HH2 ARG 8 1HH2 ARG 8 -6.023 -1.402 5.305 307 2HH2 ARG 8 2HH2 ARG 8 -7.181 -2.676 5.554 308 H VAL 9 H VAL 9 -10.523 3.152 -0.138 309 HA VAL 9 HA VAL 9 -8.300 1.912 -1.342 310 HB VAL 9 HB VAL 9 -10.575 3.461 -2.590 311 1HG1 VAL 9 1HG1 VAL 9 -8.203 2.234 -3.773 312 2HG1 VAL 9 2HG1 VAL 9 -9.721 1.703 -4.497 313 3HG1 VAL 9 3HG1 VAL 9 -9.322 3.420 -4.442 314 1HG2 VAL 9 1HG2 VAL 9 -11.149 1.414 -1.268 315 2HG2 VAL 9 2HG2 VAL 9 -11.622 1.354 -2.966 316 3HG2 VAL 9 3HG2 VAL 9 -10.193 0.476 -2.418 317 H GLN 10 H GLN 10 -9.464 5.275 -1.455 318 HA GLN 10 HA GLN 10 -7.432 6.317 -3.085 319 1HB GLN 10 1HB GLN 10 -9.083 7.643 -0.932 320 2HB GLN 10 2HB GLN 10 -8.041 8.515 -2.044 321 1HG GLN 10 1HG GLN 10 -10.376 6.799 -2.851 322 2HG GLN 10 2HG GLN 10 -10.406 8.554 -2.699 323 1HE2 GLN 10 1HE2 GLN 10 -9.056 9.153 -5.820 324 2HE2 GLN 10 2HE2 GLN 10 -9.732 9.766 -4.346 325 H ALA 11 H ALA 11 -7.628 5.939 0.426 326 HA ALA 11 HA ALA 11 -5.225 7.291 1.058 327 1HB ALA 11 1HB ALA 11 -7.270 5.949 2.462 328 2HB ALA 11 2HB ALA 11 -5.748 5.187 2.927 329 3HB ALA 11 3HB ALA 11 -5.960 6.926 3.125 330 H LEU 12 H LEU 12 -6.008 3.933 0.319 331 HA LEU 12 HA LEU 12 -3.435 2.884 0.828 332 1HB LEU 12 1HB LEU 12 -5.754 1.906 -0.799 333 2HB LEU 12 2HB LEU 12 -4.236 1.040 -0.772 334 HG LEU 12 HG LEU 12 -5.734 1.700 1.750 335 1HD1 LEU 12 1HD1 LEU 12 -7.109 0.342 0.119 336 2HD1 LEU 12 2HD1 LEU 12 -5.883 -0.918 0.275 337 3HD1 LEU 12 3HD1 LEU 12 -6.804 -0.403 1.688 338 1HD2 LEU 12 1HD2 LEU 12 -3.195 0.851 1.399 339 2HD2 LEU 12 2HD2 LEU 12 -4.183 0.453 2.805 340 3HD2 LEU 12 3HD2 LEU 12 -4.044 -0.693 1.470 341 H LYS 13 H LYS 13 -5.033 3.816 -2.233 342 HA LYS 13 HA LYS 13 -2.859 3.281 -3.902 343 1HB LYS 13 1HB LYS 13 -5.307 4.916 -4.110 344 2HB LYS 13 2HB LYS 13 -4.000 5.366 -5.198 345 1HG LYS 13 1HG LYS 13 -5.489 3.810 -6.284 346 2HG LYS 13 2HG LYS 13 -3.913 3.059 -6.032 347 1HD LYS 13 1HD LYS 13 -4.851 1.996 -3.966 348 2HD LYS 13 2HD LYS 13 -6.429 2.617 -4.436 349 1HE LYS 13 1HE LYS 13 -4.726 0.587 -5.858 350 2HE LYS 13 2HE LYS 13 -6.349 0.378 -5.200 351 1HZ LYS 13 1HZ LYS 13 -6.805 2.320 -6.945 352 2HZ LYS 13 2HZ LYS 13 -5.495 1.565 -7.718 353 3HZ LYS 13 3HZ LYS 13 -6.896 0.679 -7.358 354 H ALA 14 H ALA 14 -3.639 6.212 -2.074 355 HA ALA 14 HA ALA 14 -1.576 7.833 -3.123 356 1HB ALA 14 1HB ALA 14 -2.907 7.938 -0.416 357 2HB ALA 14 2HB ALA 14 -1.890 9.204 -1.102 358 3HB ALA 14 3HB ALA 14 -3.422 8.790 -1.872 359 H ARG 15 H ARG 15 -1.714 5.608 -0.403 360 HA ARG 15 HA ARG 15 0.942 6.114 0.537 361 1HB ARG 15 1HB ARG 15 -0.883 5.190 1.942 362 2HB ARG 15 2HB ARG 15 -0.821 3.710 0.994 363 1HG ARG 15 1HG ARG 15 1.062 2.984 1.999 364 2HG ARG 15 2HG ARG 15 1.722 4.611 2.188 365 1HD ARG 15 1HD ARG 15 0.427 5.050 4.057 366 2HD ARG 15 2HD ARG 15 -0.668 3.708 3.742 367 HE ARG 15 HE ARG 15 1.977 2.761 4.192 368 1HH1 ARG 15 1HH1 ARG 15 -0.768 4.113 5.918 369 2HH1 ARG 15 2HH1 ARG 15 -0.438 3.220 7.375 370 1HH2 ARG 15 1HH2 ARG 15 2.410 1.607 6.104 371 2HH2 ARG 15 2HH2 ARG 15 1.373 1.817 7.487 372 H ASN 16 H ASN 16 -0.596 3.732 -1.550 373 HA ASN 16 HA ASN 16 1.594 2.034 -2.002 374 1HB ASN 16 1HB ASN 16 -0.980 2.638 -3.406 375 2HB ASN 16 2HB ASN 16 0.224 1.680 -4.247 376 1HD2 ASN 16 1HD2 ASN 16 -0.959 -1.193 -2.743 377 2HD2 ASN 16 2HD2 ASN 16 -0.422 -0.376 -4.168 378 H TYR 17 H TYR 17 0.453 4.953 -3.592 379 HA TYR 17 HA TYR 17 2.163 5.021 -5.799 380 1HB TYR 17 1HB TYR 17 0.162 6.512 -5.258 381 2HB TYR 17 2HB TYR 17 1.237 7.418 -4.204 382 HD1 TYR 17 HD1 TYR 17 3.114 6.315 -6.983 383 HD2 TYR 17 HD2 TYR 17 0.205 9.202 -5.839 384 HE1 TYR 17 HE1 TYR 17 3.760 7.724 -8.894 385 HE2 TYR 17 HE2 TYR 17 0.841 10.609 -7.746 386 HH TYR 17 HH TYR 17 2.737 9.489 -10.306 387 H ALA 18 H ALA 18 2.525 6.555 -2.602 388 HA ALA 18 HA ALA 18 5.146 7.506 -3.030 389 1HB ALA 18 1HB ALA 18 3.529 6.992 -0.555 390 2HB ALA 18 2HB ALA 18 5.185 7.598 -0.482 391 3HB ALA 18 3HB ALA 18 3.940 8.534 -1.306 392 H ALA 19 H ALA 19 3.891 4.519 -1.605 393 HA ALA 19 HA ALA 19 6.329 3.495 -0.665 394 1HB ALA 19 1HB ALA 19 3.636 2.469 -1.140 395 2HB ALA 19 2HB ALA 19 4.900 1.252 -1.318 396 3HB ALA 19 3HB ALA 19 4.750 2.154 0.190 397 H LYS 20 H LYS 20 4.754 3.245 -3.817 398 HA LYS 20 HA LYS 20 6.557 1.403 -4.953 399 1HB LYS 20 1HB LYS 20 4.730 3.472 -6.154 400 2HB LYS 20 2HB LYS 20 5.749 2.445 -7.153 401 1HG LYS 20 1HG LYS 20 4.670 0.466 -6.281 402 2HG LYS 20 2HG LYS 20 3.702 1.452 -5.184 403 1HD LYS 20 1HD LYS 20 2.631 2.536 -7.087 404 2HD LYS 20 2HD LYS 20 3.606 1.573 -8.200 405 1HE LYS 20 1HE LYS 20 2.596 -0.473 -7.309 406 2HE LYS 20 2HE LYS 20 1.636 0.494 -6.191 407 1HZ LYS 20 1HZ LYS 20 0.679 1.616 -8.185 408 2HZ LYS 20 2HZ LYS 20 1.436 0.442 -9.145 409 3HZ LYS 20 3HZ LYS 20 0.257 -0.018 -8.018 410 H GLN 21 H GLN 21 6.597 4.915 -4.677 411 HA GLN 21 HA GLN 21 8.927 5.245 -6.312 412 1HB GLN 21 1HB GLN 21 7.986 7.147 -4.162 413 2HB GLN 21 2HB GLN 21 8.955 7.526 -5.573 414 1HG GLN 21 1HG GLN 21 6.033 6.912 -5.429 415 2HG GLN 21 2HG GLN 21 6.823 8.374 -6.018 416 1HE2 GLN 21 1HE2 GLN 21 5.755 5.605 -8.580 417 2HE2 GLN 21 2HE2 GLN 21 5.155 5.804 -6.967 418 H LYS 22 H LYS 22 8.220 4.889 -2.902 419 HA LYS 22 HA LYS 22 10.751 5.341 -1.817 420 1HB LYS 22 1HB LYS 22 8.228 4.353 -0.950 421 2HB LYS 22 2HB LYS 22 9.454 3.218 -0.408 422 1HG LYS 22 1HG LYS 22 9.604 6.176 0.092 423 2HG LYS 22 2HG LYS 22 8.857 5.034 1.208 424 1HD LYS 22 1HD LYS 22 11.005 3.800 1.305 425 2HD LYS 22 2HD LYS 22 11.727 5.049 0.292 426 1HE LYS 22 1HE LYS 22 12.235 5.449 2.634 427 2HE LYS 22 2HE LYS 22 11.206 6.726 1.991 428 1HZ LYS 22 1HZ LYS 22 9.332 5.165 2.947 429 2HZ LYS 22 2HZ LYS 22 10.588 4.666 3.974 430 3HZ LYS 22 3HZ LYS 22 10.129 6.297 3.927 431 H VAL 23 H VAL 23 9.256 2.286 -2.875 432 HA VAL 23 HA VAL 23 11.371 0.569 -2.324 433 HB VAL 23 HB VAL 23 9.384 0.434 -4.601 434 1HG1 VAL 23 1HG1 VAL 23 11.629 -1.291 -3.866 435 2HG1 VAL 23 2HG1 VAL 23 10.095 -2.139 -4.075 436 3HG1 VAL 23 3HG1 VAL 23 10.747 -1.156 -5.387 437 1HG2 VAL 23 1HG2 VAL 23 9.396 -0.881 -1.888 438 2HG2 VAL 23 2HG2 VAL 23 8.322 0.418 -2.413 439 3HG2 VAL 23 3HG2 VAL 23 8.212 -1.177 -3.160 440 H GLN 24 H GLN 24 10.663 2.300 -5.358 441 HA GLN 24 HA GLN 24 12.994 1.390 -6.676 442 1HB GLN 24 1HB GLN 24 11.130 3.696 -7.231 443 2HB GLN 24 2HB GLN 24 12.484 3.288 -8.275 444 1HG GLN 24 1HG GLN 24 10.146 1.508 -7.624 445 2HG GLN 24 2HG GLN 24 10.422 2.364 -9.142 446 1HE2 GLN 24 1HE2 GLN 24 11.757 -1.284 -8.818 447 2HE2 GLN 24 2HE2 GLN 24 10.428 -0.562 -7.962 448 H ALA 25 H ALA 25 12.335 4.177 -4.648 449 HA ALA 25 HA ALA 25 14.696 5.617 -5.333 450 1HB ALA 25 1HB ALA 25 12.560 5.847 -3.327 451 2HB ALA 25 2HB ALA 25 14.129 6.441 -2.786 452 3HB ALA 25 3HB ALA 25 13.391 7.102 -4.245 453 H LEU 26 H LEU 26 13.848 3.352 -2.765 454 HA LEU 26 HA LEU 26 16.366 3.407 -1.464 455 1HB LEU 26 1HB LEU 26 14.318 1.190 -1.559 456 2HB LEU 26 2HB LEU 26 15.622 1.329 -0.398 457 HG LEU 26 HG LEU 26 13.306 3.246 -0.653 458 1HD1 LEU 26 1HD1 LEU 26 13.892 1.046 1.310 459 2HD1 LEU 26 2HD1 LEU 26 12.660 2.286 1.545 460 3HD1 LEU 26 3HD1 LEU 26 12.528 1.154 0.198 461 1HD2 LEU 26 1HD2 LEU 26 15.849 3.569 0.525 462 2HD2 LEU 26 2HD2 LEU 26 14.450 4.638 0.630 463 3HD2 LEU 26 3HD2 LEU 26 14.683 3.371 1.832 464 H ARG 27 H ARG 27 14.975 1.479 -4.049 465 HA ARG 27 HA ARG 27 17.033 -0.417 -4.328 466 1HB ARG 27 1HB ARG 27 14.625 0.268 -5.673 467 2HB ARG 27 2HB ARG 27 15.897 0.266 -6.884 468 1HG ARG 27 1HG ARG 27 14.996 -1.898 -6.904 469 2HG ARG 27 2HG ARG 27 16.518 -2.031 -6.023 470 1HD ARG 27 1HD ARG 27 15.282 -1.901 -3.909 471 2HD ARG 27 2HD ARG 27 13.770 -1.819 -4.804 472 HE ARG 27 HE ARG 27 13.824 -4.084 -4.909 473 1HH1 ARG 27 1HH1 ARG 27 17.143 -2.986 -4.663 474 2HH1 ARG 27 2HH1 ARG 27 17.811 -4.586 -4.657 475 1HH2 ARG 27 1HH2 ARG 27 14.696 -6.192 -4.884 476 2HH2 ARG 27 2HH2 ARG 27 16.419 -6.407 -4.752 477 H HIS 28 H HIS 28 16.442 2.684 -5.890 478 HA HIS 28 HA HIS 28 18.715 2.664 -7.572 479 1HB HIS 28 1HB HIS 28 16.609 4.016 -7.860 480 2HB HIS 28 2HB HIS 28 17.166 5.050 -6.557 481 HD1 HIS 28 HD1 HIS 28 18.456 3.913 -9.977 482 HD2 HIS 28 HD2 HIS 28 18.517 7.174 -7.397 483 HE1 HIS 28 HE1 HIS 28 19.662 5.766 -11.204 484 H LYS 29 H LYS 29 18.059 4.285 -4.480 485 HA LYS 29 HA LYS 29 20.590 5.561 -4.337 486 1HB LYS 29 1HB LYS 29 18.389 6.209 -3.180 487 2HB LYS 29 2HB LYS 29 18.815 5.002 -1.977 488 1HG LYS 29 1HG LYS 29 20.865 6.196 -1.465 489 2HG LYS 29 2HG LYS 29 20.502 7.387 -2.714 490 1HD LYS 29 1HD LYS 29 18.809 6.846 -0.272 491 2HD LYS 29 2HD LYS 29 19.939 8.190 -0.451 492 1HE LYS 29 1HE LYS 29 18.649 9.040 -2.335 493 2HE LYS 29 2HE LYS 29 17.537 7.678 -2.205 494 1HZ LYS 29 1HZ LYS 29 16.968 8.462 0.051 495 2HZ LYS 29 2HZ LYS 29 17.961 9.817 -0.180 496 3HZ LYS 29 3HZ LYS 29 16.587 9.597 -1.147 497 H CYS 30 H CYS 30 19.347 2.546 -2.955 498 HA CYS 30 HA CYS 30 22.111 1.937 -2.146 499 1HB CYS 30 1HB CYS 30 20.954 2.544 -0.134 500 2HB CYS 30 2HB CYS 30 19.581 1.527 -0.550 501 H GLY 31 H GLY 31 19.027 0.168 -2.008 502 1HA GLY 31 1HA GLY 31 18.610 -1.464 -3.847 503 2HA GLY 31 2HA GLY 31 20.297 -1.930 -3.655 504 1HN NH2 32 1HN NH2 32 19.674 -4.079 -3.209 505 2HN NH2 32 2HN NH2 32 19.005 -4.520 -1.670 Start of MODEL 12 1 1H ACE 0 1H ACE 0 -18.494 2.423 -5.515 2 2H ACE 0 2H ACE 0 -19.267 1.473 -6.787 3 3H ACE 0 3H ACE 0 -17.672 1.013 -6.190 4 H GLU 1 H GLU 1 -19.378 -0.977 -6.155 5 HA GLU 1 HA GLU 1 -21.127 -1.208 -3.963 6 1HB GLU 1 1HB GLU 1 -21.187 -2.710 -5.909 7 2HB GLU 1 2HB GLU 1 -19.624 -3.370 -5.447 8 1HG GLU 1 1HG GLU 1 -20.657 -4.121 -3.308 9 2HG GLU 1 2HG GLU 1 -22.218 -3.623 -3.953 10 H VAL 2 H VAL 2 -20.897 -2.316 -1.985 11 HA VAL 2 HA VAL 2 -18.630 -1.761 -0.475 12 HB VAL 2 HB VAL 2 -20.611 -3.985 0.034 13 1HG1 VAL 2 1HG1 VAL 2 -18.587 -2.598 1.745 14 2HG1 VAL 2 2HG1 VAL 2 -20.013 -3.351 2.453 15 3HG1 VAL 2 3HG1 VAL 2 -18.867 -4.322 1.529 16 1HG2 VAL 2 1HG2 VAL 2 -21.598 -1.682 -0.350 17 2HG2 VAL 2 2HG2 VAL 2 -21.983 -2.453 1.191 18 3HG2 VAL 2 3HG2 VAL 2 -20.759 -1.184 1.119 19 H ALA 3 H ALA 3 -19.633 -4.851 -1.929 20 HA ALA 3 HA ALA 3 -17.460 -6.396 -1.113 21 1HB ALA 3 1HB ALA 3 -19.612 -7.182 -2.168 22 2HB ALA 3 2HB ALA 3 -18.905 -6.757 -3.724 23 3HB ALA 3 3HB ALA 3 -18.146 -7.989 -2.718 24 H GLN 4 H GLN 4 -17.861 -4.331 -3.946 25 HA GLN 4 HA GLN 4 -15.487 -5.052 -5.284 26 1HB GLN 4 1HB GLN 4 -16.906 -2.388 -5.285 27 2HB GLN 4 2HB GLN 4 -15.734 -2.926 -6.478 28 1HG GLN 4 1HG GLN 4 -18.521 -3.917 -6.024 29 2HG GLN 4 2HG GLN 4 -17.824 -3.215 -7.483 30 1HE2 GLN 4 1HE2 GLN 4 -17.990 -7.109 -7.165 31 2HE2 GLN 4 2HE2 GLN 4 -18.992 -5.938 -6.361 32 H LEU 5 H LEU 5 -16.252 -2.434 -3.060 33 HA LEU 5 HA LEU 5 -13.711 -1.272 -2.953 34 1HB LEU 5 1HB LEU 5 -15.998 -1.311 -1.004 35 2HB LEU 5 2HB LEU 5 -14.577 -0.300 -0.802 36 HG LEU 5 HG LEU 5 -16.461 -0.158 -3.158 37 1HD1 LEU 5 1HD1 LEU 5 -16.817 0.760 -0.507 38 2HD1 LEU 5 2HD1 LEU 5 -16.509 2.167 -1.526 39 3HD1 LEU 5 3HD1 LEU 5 -17.828 1.065 -1.920 40 1HD2 LEU 5 1HD2 LEU 5 -13.846 0.881 -2.709 41 2HD2 LEU 5 2HD2 LEU 5 -14.909 1.127 -4.097 42 3HD2 LEU 5 3HD2 LEU 5 -14.988 2.223 -2.719 43 H GLU 6 H GLU 6 -15.223 -3.849 -1.056 44 HA GLU 6 HA GLU 6 -13.206 -4.135 0.891 45 1HB GLU 6 1HB GLU 6 -15.287 -5.990 -0.235 46 2HB GLU 6 2HB GLU 6 -14.107 -6.575 0.930 47 1HG GLU 6 1HG GLU 6 -15.858 -4.189 1.448 48 2HG GLU 6 2HG GLU 6 -16.340 -5.840 1.849 49 H LYS 7 H LYS 7 -13.598 -5.526 -2.331 50 HA LYS 7 HA LYS 7 -11.342 -7.247 -2.196 51 1HB LYS 7 1HB LYS 7 -12.848 -6.048 -4.525 52 2HB LYS 7 2HB LYS 7 -11.516 -7.182 -4.721 53 1HG LYS 7 1HG LYS 7 -12.729 -8.916 -3.648 54 2HG LYS 7 2HG LYS 7 -13.994 -7.798 -3.133 55 1HD LYS 7 1HD LYS 7 -14.769 -7.514 -5.350 56 2HD LYS 7 2HD LYS 7 -13.332 -8.292 -6.023 57 1HE LYS 7 1HE LYS 7 -15.328 -9.702 -4.256 58 2HE LYS 7 2HE LYS 7 -15.407 -9.709 -6.017 59 1HZ LYS 7 1HZ LYS 7 -13.000 -10.560 -5.855 60 2HZ LYS 7 2HZ LYS 7 -13.391 -10.957 -4.254 61 3HZ LYS 7 3HZ LYS 7 -14.262 -11.646 -5.538 62 H GLU 8 H GLU 8 -11.862 -3.950 -3.285 63 HA GLU 8 HA GLU 8 -9.266 -3.491 -4.316 64 1HB GLU 8 1HB GLU 8 -11.258 -2.165 -4.906 65 2HB GLU 8 2HB GLU 8 -11.343 -1.556 -3.263 66 1HG GLU 8 1HG GLU 8 -10.400 0.130 -4.608 67 2HG GLU 8 2HG GLU 8 -9.104 -0.525 -3.606 68 H VAL 9 H VAL 9 -10.762 -2.883 -1.148 69 HA VAL 9 HA VAL 9 -8.553 -1.551 -0.001 70 HB VAL 9 HB VAL 9 -10.788 -3.132 1.306 71 1HG1 VAL 9 1HG1 VAL 9 -8.408 -1.798 2.465 72 2HG1 VAL 9 2HG1 VAL 9 -9.947 -1.526 3.278 73 3HG1 VAL 9 3HG1 VAL 9 -9.345 -3.169 3.066 74 1HG2 VAL 9 1HG2 VAL 9 -11.510 -1.115 0.138 75 2HG2 VAL 9 2HG2 VAL 9 -11.668 -0.917 1.882 76 3HG2 VAL 9 3HG2 VAL 9 -10.325 -0.161 1.027 77 H ALA 10 H ALA 10 -9.510 -4.946 -0.157 78 HA ALA 10 HA ALA 10 -7.377 -5.933 1.438 79 1HB ALA 10 1HB ALA 10 -9.476 -7.180 0.980 80 2HB ALA 10 2HB ALA 10 -8.928 -7.417 -0.680 81 3HB ALA 10 3HB ALA 10 -8.016 -8.115 0.658 82 H GLN 11 H GLN 11 -7.696 -5.024 -1.884 83 HA GLN 11 HA GLN 11 -5.424 -6.398 -2.901 84 1HB GLN 11 1HB GLN 11 -7.355 -5.404 -4.250 85 2HB GLN 11 2HB GLN 11 -6.632 -3.835 -3.948 86 1HG GLN 11 1HG GLN 11 -6.045 -4.721 -6.148 87 2HG GLN 11 2HG GLN 11 -4.632 -4.457 -5.127 88 1HE2 GLN 11 1HE2 GLN 11 -3.507 -7.685 -5.556 89 2HE2 GLN 11 2HE2 GLN 11 -3.189 -6.012 -5.239 90 H ALA 12 H ALA 12 -6.068 -3.069 -1.916 91 HA ALA 12 HA ALA 12 -3.432 -2.132 -2.224 92 1HB ALA 12 1HB ALA 12 -5.952 -1.083 -1.358 93 2HB ALA 12 2HB ALA 12 -4.657 -0.534 -0.293 94 3HB ALA 12 3HB ALA 12 -4.556 -0.239 -2.030 95 H GLU 13 H GLU 13 -5.197 -3.350 0.600 96 HA GLU 13 HA GLU 13 -3.221 -2.826 2.511 97 1HB GLU 13 1HB GLU 13 -5.483 -4.777 2.341 98 2HB GLU 13 2HB GLU 13 -4.348 -4.868 3.681 99 1HG GLU 13 1HG GLU 13 -5.767 -2.325 2.962 100 2HG GLU 13 2HG GLU 13 -6.485 -3.532 4.028 101 H ALA 14 H ALA 14 -3.678 -5.619 0.373 102 HA ALA 14 HA ALA 14 -1.614 -7.198 1.516 103 1HB ALA 14 1HB ALA 14 -3.422 -8.043 -0.027 104 2HB ALA 14 2HB ALA 14 -2.513 -7.324 -1.357 105 3HB ALA 14 3HB ALA 14 -1.791 -8.607 -0.387 106 H GLU 15 H GLU 15 -1.697 -4.975 -1.262 107 HA GLU 15 HA GLU 15 1.017 -5.299 -1.968 108 1HB GLU 15 1HB GLU 15 -1.103 -3.309 -2.574 109 2HB GLU 15 2HB GLU 15 0.560 -2.807 -2.836 110 1HG GLU 15 1HG GLU 15 0.895 -4.740 -4.307 111 2HG GLU 15 2HG GLU 15 -0.789 -5.196 -4.069 112 H ASN 16 H ASN 16 -0.650 -2.953 0.091 113 HA ASN 16 HA ASN 16 1.519 -1.346 0.766 114 1HB ASN 16 1HB ASN 16 -1.023 -1.129 1.324 115 2HB ASN 16 2HB ASN 16 -0.628 -2.079 2.748 116 1HD2 ASN 16 1HD2 ASN 16 -0.227 1.817 2.874 117 2HD2 ASN 16 2HD2 ASN 16 -1.176 0.923 1.730 118 H TYR 17 H TYR 17 0.394 -4.359 2.146 119 HA TYR 17 HA TYR 17 2.095 -4.545 4.353 120 1HB TYR 17 1HB TYR 17 0.369 -6.141 4.281 121 2HB TYR 17 2HB TYR 17 0.725 -6.583 2.617 122 HD1 TYR 17 HD1 TYR 17 2.436 -6.603 5.942 123 HD2 TYR 17 HD2 TYR 17 1.769 -8.599 2.247 124 HE1 TYR 17 HE1 TYR 17 3.849 -8.466 6.708 125 HE2 TYR 17 HE2 TYR 17 3.171 -10.474 3.002 126 HH TYR 17 HH TYR 17 3.994 -11.467 5.080 127 H GLN 18 H GLN 18 2.532 -5.710 1.024 128 HA GLN 18 HA GLN 18 5.139 -6.744 1.598 129 1HB GLN 18 1HB GLN 18 5.213 -6.892 -1.006 130 2HB GLN 18 2HB GLN 18 4.174 -7.962 -0.080 131 1HG GLN 18 1HG GLN 18 2.256 -6.641 -0.589 132 2HG GLN 18 2HG GLN 18 3.249 -5.421 -1.377 133 1HE2 GLN 18 1HE2 GLN 18 1.771 -8.405 -3.486 134 2HE2 GLN 18 2HE2 GLN 18 1.228 -7.894 -1.925 135 H LEU 19 H LEU 19 3.927 -3.668 0.568 136 HA LEU 19 HA LEU 19 6.379 -2.706 -0.546 137 1HB LEU 19 1HB LEU 19 4.207 -1.073 0.773 138 2HB LEU 19 2HB LEU 19 5.437 -0.490 -0.329 139 HG LEU 19 HG LEU 19 3.091 -2.256 -0.989 140 1HD1 LEU 19 1HD1 LEU 19 3.365 0.495 -0.858 141 2HD1 LEU 19 2HD1 LEU 19 3.501 0.115 -2.572 142 3HD1 LEU 19 3HD1 LEU 19 2.083 -0.408 -1.663 143 1HD2 LEU 19 1HD2 LEU 19 5.637 -1.907 -2.378 144 2HD2 LEU 19 2HD2 LEU 19 4.393 -3.144 -2.570 145 3HD2 LEU 19 3HD2 LEU 19 4.220 -1.585 -3.375 146 H GLU 20 H GLU 20 4.813 -2.462 2.628 147 HA GLU 20 HA GLU 20 6.913 -1.055 3.898 148 1HB GLU 20 1HB GLU 20 4.674 -2.790 4.938 149 2HB GLU 20 2HB GLU 20 5.846 -2.043 6.017 150 1HG GLU 20 1HG GLU 20 4.185 -0.490 4.057 151 2HG GLU 20 2HG GLU 20 3.687 -0.807 5.719 152 H GLN 21 H GLN 21 6.293 -4.445 3.292 153 HA GLN 21 HA GLN 21 8.218 -5.548 5.031 154 1HB GLN 21 1HB GLN 21 6.340 -6.757 3.821 155 2HB GLN 21 2HB GLN 21 7.336 -6.690 2.377 156 1HG GLN 21 1HG GLN 21 7.536 -8.843 3.435 157 2HG GLN 21 2HG GLN 21 9.070 -7.975 3.527 158 1HE2 GLN 21 1HE2 GLN 21 7.216 -9.225 6.843 159 2HE2 GLN 21 2HE2 GLN 21 6.662 -9.587 5.250 160 H GLU 22 H GLU 22 8.327 -4.613 1.618 161 HA GLU 22 HA GLU 22 11.051 -5.296 1.199 162 1HB GLU 22 1HB GLU 22 9.391 -5.069 -0.621 163 2HB GLU 22 2HB GLU 22 9.275 -3.347 -0.291 164 1HG GLU 22 1HG GLU 22 10.671 -3.508 -2.138 165 2HG GLU 22 2HG GLU 22 11.765 -3.248 -0.784 166 H VAL 23 H VAL 23 9.360 -2.254 1.912 167 HA VAL 23 HA VAL 23 11.566 -0.544 1.852 168 HB VAL 23 HB VAL 23 8.971 -0.388 3.381 169 1HG1 VAL 23 1HG1 VAL 23 11.279 1.538 3.413 170 2HG1 VAL 23 2HG1 VAL 23 9.624 2.051 3.736 171 3HG1 VAL 23 3HG1 VAL 23 10.398 0.856 4.779 172 1HG2 VAL 23 1HG2 VAL 23 9.757 0.229 0.731 173 2HG2 VAL 23 2HG2 VAL 23 8.195 0.505 1.501 174 3HG2 VAL 23 3HG2 VAL 23 9.439 1.753 1.557 175 H ALA 24 H ALA 24 10.243 -2.485 4.527 176 HA ALA 24 HA ALA 24 11.921 -1.535 6.555 177 1HB ALA 24 1HB ALA 24 9.939 -3.414 6.436 178 2HB ALA 24 2HB ALA 24 11.371 -4.403 6.723 179 3HB ALA 24 3HB ALA 24 10.961 -3.100 7.838 180 H GLN 25 H GLN 25 12.352 -4.219 4.293 181 HA GLN 25 HA GLN 25 14.822 -5.151 5.248 182 1HB GLN 25 1HB GLN 25 13.397 -6.405 3.685 183 2HB GLN 25 2HB GLN 25 13.694 -5.204 2.437 184 1HG GLN 25 1HG GLN 25 16.084 -5.788 2.490 185 2HG GLN 25 2HG GLN 25 15.730 -7.041 3.678 186 1HE2 GLN 25 1HE2 GLN 25 15.519 -7.926 -0.152 187 2HE2 GLN 25 2HE2 GLN 25 16.373 -6.597 0.545 188 H LEU 26 H LEU 26 14.074 -2.819 2.674 189 HA LEU 26 HA LEU 26 16.774 -2.281 2.040 190 1HB LEU 26 1HB LEU 26 14.312 -0.606 1.571 191 2HB LEU 26 2HB LEU 26 15.879 -0.319 0.839 192 HG LEU 26 HG LEU 26 14.187 -2.789 0.413 193 1HD1 LEU 26 1HD1 LEU 26 14.540 -0.272 -1.161 194 2HD1 LEU 26 2HD1 LEU 26 14.194 -1.794 -1.979 195 3HD1 LEU 26 3HD1 LEU 26 13.065 -1.159 -0.785 196 1HD2 LEU 26 1HD2 LEU 26 16.849 -1.934 -0.686 197 2HD2 LEU 26 2HD2 LEU 26 16.441 -3.430 0.157 198 3HD2 LEU 26 3HD2 LEU 26 15.833 -3.140 -1.472 199 H GLU 27 H GLU 27 14.460 -0.488 4.113 200 HA GLU 27 HA GLU 27 16.209 1.604 4.817 201 1HB GLU 27 1HB GLU 27 13.888 0.378 6.318 202 2HB GLU 27 2HB GLU 27 14.720 1.831 6.845 203 1HG GLU 27 1HG GLU 27 13.618 1.729 4.085 204 2HG GLU 27 2HG GLU 27 12.516 1.952 5.442 205 H HIS 28 H HIS 28 15.599 -1.533 6.310 206 HA HIS 28 HA HIS 28 17.233 -1.221 8.576 207 1HB HIS 28 1HB HIS 28 15.554 -2.981 8.416 208 2HB HIS 28 2HB HIS 28 16.405 -3.708 7.063 209 HD1 HIS 28 HD1 HIS 28 17.431 -2.808 10.654 210 HD2 HIS 28 HD2 HIS 28 17.642 -5.887 7.867 211 HE1 HIS 28 HE1 HIS 28 18.749 -4.674 11.746 212 H GLU 29 H GLU 29 17.906 -2.341 5.300 213 HA GLU 29 HA GLU 29 20.620 -3.049 5.890 214 1HB GLU 29 1HB GLU 29 19.135 -2.732 3.286 215 2HB GLU 29 2HB GLU 29 20.829 -3.201 3.378 216 1HG GLU 29 1HG GLU 29 18.533 -4.708 4.624 217 2HG GLU 29 2HG GLU 29 19.322 -5.115 3.098 218 H CYS 30 H CYS 30 18.947 -0.219 4.741 219 HA CYS 30 HA CYS 30 21.239 1.194 3.823 220 1HB CYS 30 1HB CYS 30 18.489 2.078 4.689 221 2HB CYS 30 2HB CYS 30 19.730 3.246 4.263 222 H GLY 31 H GLY 31 19.436 1.248 6.891 223 1HA GLY 31 1HA GLY 31 21.162 1.229 8.815 224 2HA GLY 31 2HA GLY 31 21.661 2.756 8.095 225 1HN NH2 32 1HN NH2 32 19.067 1.076 9.716 226 2HN NH2 32 2HN NH2 32 18.210 2.489 10.238 227 1H ACE 0 1H ACE 0 -18.395 -2.249 6.692 228 2H ACE 0 2H ACE 0 -17.111 -1.073 6.407 229 3H ACE 0 3H ACE 0 -17.301 -2.452 5.322 230 H GLU 1 H GLU 1 -18.412 0.717 6.157 231 HA GLU 1 HA GLU 1 -20.694 0.743 4.432 232 1HB GLU 1 1HB GLU 1 -19.910 2.284 6.509 233 2HB GLU 1 2HB GLU 1 -19.392 3.294 5.169 234 1HG GLU 1 1HG GLU 1 -22.183 2.213 5.445 235 2HG GLU 1 2HG GLU 1 -21.676 3.779 6.072 236 H VAL 2 H VAL 2 -20.901 1.794 2.428 237 HA VAL 2 HA VAL 2 -18.869 1.418 0.577 238 HB VAL 2 HB VAL 2 -21.296 3.213 0.459 239 1HG1 VAL 2 1HG1 VAL 2 -19.067 2.904 -1.480 240 2HG1 VAL 2 2HG1 VAL 2 -20.710 2.966 -2.121 241 3HG1 VAL 2 3HG1 VAL 2 -20.091 4.299 -1.146 242 1HG2 VAL 2 1HG2 VAL 2 -21.082 0.491 0.316 243 2HG2 VAL 2 2HG2 VAL 2 -22.395 1.445 -0.372 244 3HG2 VAL 2 3HG2 VAL 2 -21.036 0.956 -1.385 245 H GLN 3 H GLN 3 -19.949 4.514 2.021 246 HA GLN 3 HA GLN 3 -17.939 6.087 0.840 247 1HB GLN 3 1HB GLN 3 -19.932 7.063 1.885 248 2HB GLN 3 2HB GLN 3 -19.391 6.504 3.463 249 1HG GLN 3 1HG GLN 3 -17.416 7.955 3.278 250 2HG GLN 3 2HG GLN 3 -18.014 8.542 1.727 251 1HE2 GLN 3 1HE2 GLN 3 -19.121 10.388 5.009 252 2HE2 GLN 3 2HE2 GLN 3 -17.745 9.355 4.833 253 H ALA 4 H ALA 4 -18.082 4.367 3.916 254 HA ALA 4 HA ALA 4 -15.709 5.247 5.063 255 1HB ALA 4 1HB ALA 4 -17.110 2.590 5.283 256 2HB ALA 4 2HB ALA 4 -15.778 3.092 6.323 257 3HB ALA 4 3HB ALA 4 -17.295 3.989 6.338 258 H LEU 5 H LEU 5 -16.247 2.475 2.916 259 HA LEU 5 HA LEU 5 -13.528 1.651 2.941 260 1HB LEU 5 1HB LEU 5 -15.792 0.979 1.072 261 2HB LEU 5 2HB LEU 5 -14.218 0.208 1.029 262 HG LEU 5 HG LEU 5 -16.121 0.131 3.377 263 1HD1 LEU 5 1HD1 LEU 5 -16.805 -1.140 1.304 264 2HD1 LEU 5 2HD1 LEU 5 -15.368 -2.131 1.546 265 3HD1 LEU 5 3HD1 LEU 5 -16.630 -2.091 2.777 266 1HD2 LEU 5 1HD2 LEU 5 -13.328 -0.739 2.965 267 2HD2 LEU 5 2HD2 LEU 5 -14.156 -0.224 4.435 268 3HD2 LEU 5 3HD2 LEU 5 -14.391 -1.859 3.816 269 H LYS 6 H LYS 6 -15.315 3.941 0.960 270 HA LYS 6 HA LYS 6 -13.489 3.992 -1.205 271 1HB LYS 6 1HB LYS 6 -15.361 6.119 -0.148 272 2HB LYS 6 2HB LYS 6 -14.456 6.257 -1.650 273 1HG LYS 6 1HG LYS 6 -15.619 4.357 -2.573 274 2HG LYS 6 2HG LYS 6 -16.466 4.103 -1.047 275 1HD LYS 6 1HD LYS 6 -17.921 5.240 -2.586 276 2HD LYS 6 2HD LYS 6 -17.482 6.340 -1.282 277 1HE LYS 6 1HE LYS 6 -15.753 7.335 -2.731 278 2HE LYS 6 2HE LYS 6 -16.263 6.270 -4.041 279 1HZ LYS 6 1HZ LYS 6 -18.327 7.910 -2.792 280 2HZ LYS 6 2HZ LYS 6 -17.187 8.718 -3.755 281 3HZ LYS 6 3HZ LYS 6 -18.121 7.471 -4.418 282 H LYS 7 H LYS 7 -13.732 5.805 1.814 283 HA LYS 7 HA LYS 7 -11.541 7.524 1.337 284 1HB LYS 7 1HB LYS 7 -12.197 6.598 4.111 285 2HB LYS 7 2HB LYS 7 -11.741 8.199 3.554 286 1HG LYS 7 1HG LYS 7 -14.416 6.855 3.286 287 2HG LYS 7 2HG LYS 7 -14.007 8.271 4.253 288 1HD LYS 7 1HD LYS 7 -13.695 8.263 1.263 289 2HD LYS 7 2HD LYS 7 -15.243 8.614 2.024 290 1HE LYS 7 1HE LYS 7 -14.150 10.696 1.577 291 2HE LYS 7 2HE LYS 7 -14.155 10.434 3.318 292 1HZ LYS 7 1HZ LYS 7 -11.843 9.819 1.564 293 2HZ LYS 7 2HZ LYS 7 -12.031 11.280 2.401 294 3HZ LYS 7 3HZ LYS 7 -11.869 9.829 3.260 295 H ARG 8 H ARG 8 -11.891 4.302 2.624 296 HA ARG 8 HA ARG 8 -9.277 3.933 3.625 297 1HB ARG 8 1HB ARG 8 -11.158 2.470 4.205 298 2HB ARG 8 2HB ARG 8 -11.267 1.933 2.534 299 1HG ARG 8 1HG ARG 8 -10.169 0.243 3.805 300 2HG ARG 8 2HG ARG 8 -8.981 0.999 2.742 301 1HD ARG 8 1HD ARG 8 -8.008 2.205 4.519 302 2HD ARG 8 2HD ARG 8 -9.371 1.865 5.586 303 HE ARG 8 HE ARG 8 -7.082 0.224 5.154 304 1HH1 ARG 8 1HH1 ARG 8 -10.474 0.202 6.007 305 2HH1 ARG 8 2HH1 ARG 8 -10.443 -1.406 6.670 306 1HH2 ARG 8 1HH2 ARG 8 -7.002 -1.895 6.062 307 2HH2 ARG 8 2HH2 ARG 8 -8.455 -2.578 6.734 308 H VAL 9 H VAL 9 -10.804 3.140 0.526 309 HA VAL 9 HA VAL 9 -8.615 1.959 -0.724 310 HB VAL 9 HB VAL 9 -10.898 3.545 -1.916 311 1HG1 VAL 9 1HG1 VAL 9 -8.792 3.377 -3.358 312 2HG1 VAL 9 2HG1 VAL 9 -9.137 1.650 -3.444 313 3HG1 VAL 9 3HG1 VAL 9 -10.306 2.813 -4.066 314 1HG2 VAL 9 1HG2 VAL 9 -10.460 0.701 -1.188 315 2HG2 VAL 9 2HG2 VAL 9 -11.920 1.688 -1.082 316 3HG2 VAL 9 3HG2 VAL 9 -11.399 1.049 -2.642 317 H GLN 10 H GLN 10 -9.695 5.354 -0.821 318 HA GLN 10 HA GLN 10 -7.600 6.296 -2.442 319 1HB GLN 10 1HB GLN 10 -9.206 7.796 -0.370 320 2HB GLN 10 2HB GLN 10 -8.206 8.534 -1.615 321 1HG GLN 10 1HG GLN 10 -10.611 6.793 -2.123 322 2HG GLN 10 2HG GLN 10 -10.597 8.553 -2.162 323 1HE2 GLN 10 1HE2 GLN 10 -8.080 7.970 -5.038 324 2HE2 GLN 10 2HE2 GLN 10 -7.765 8.266 -3.356 325 H ALA 11 H ALA 11 -7.882 6.000 1.068 326 HA ALA 11 HA ALA 11 -5.496 7.366 1.715 327 1HB ALA 11 1HB ALA 11 -7.296 6.864 3.337 328 2HB ALA 11 2HB ALA 11 -6.842 5.162 3.274 329 3HB ALA 11 3HB ALA 11 -5.704 6.355 3.902 330 H LEU 12 H LEU 12 -6.237 3.939 1.241 331 HA LEU 12 HA LEU 12 -3.637 2.972 1.720 332 1HB LEU 12 1HB LEU 12 -5.961 1.866 0.181 333 2HB LEU 12 2HB LEU 12 -4.443 1.009 0.296 334 HG LEU 12 HG LEU 12 -6.005 1.848 2.730 335 1HD1 LEU 12 1HD1 LEU 12 -6.176 -0.671 1.085 336 2HD1 LEU 12 2HD1 LEU 12 -6.692 -0.581 2.771 337 3HD1 LEU 12 3HD1 LEU 12 -7.484 0.417 1.550 338 1HD2 LEU 12 1HD2 LEU 12 -3.430 0.986 2.458 339 2HD2 LEU 12 2HD2 LEU 12 -4.414 0.777 3.907 340 3HD2 LEU 12 3HD2 LEU 12 -4.287 -0.530 2.728 341 H LYS 13 H LYS 13 -5.303 3.720 -1.351 342 HA LYS 13 HA LYS 13 -3.186 3.043 -3.045 343 1HB LYS 13 1HB LYS 13 -5.611 4.717 -3.274 344 2HB LYS 13 2HB LYS 13 -4.339 5.060 -4.437 345 1HG LYS 13 1HG LYS 13 -6.049 3.440 -5.227 346 2HG LYS 13 2HG LYS 13 -4.396 2.825 -5.273 347 1HD LYS 13 1HD LYS 13 -4.765 1.579 -3.234 348 2HD LYS 13 2HD LYS 13 -6.378 2.271 -3.068 349 1HE LYS 13 1HE LYS 13 -6.474 0.003 -3.957 350 2HE LYS 13 2HE LYS 13 -7.076 1.179 -5.124 351 1HZ LYS 13 1HZ LYS 13 -4.442 0.982 -5.741 352 2HZ LYS 13 2HZ LYS 13 -4.838 -0.609 -5.313 353 3HZ LYS 13 3HZ LYS 13 -5.701 0.183 -6.541 354 H ALA 14 H ALA 14 -3.844 6.114 -1.390 355 HA ALA 14 HA ALA 14 -1.736 7.563 -2.620 356 1HB ALA 14 1HB ALA 14 -3.325 7.929 -0.111 357 2HB ALA 14 2HB ALA 14 -1.932 8.959 -0.442 358 3HB ALA 14 3HB ALA 14 -3.288 8.922 -1.569 359 H ARG 15 H ARG 15 -1.983 5.734 0.386 360 HA ARG 15 HA ARG 15 0.657 6.122 1.313 361 1HB ARG 15 1HB ARG 15 -1.598 4.273 1.874 362 2HB ARG 15 2HB ARG 15 -0.001 3.735 2.368 363 1HG ARG 15 1HG ARG 15 -0.908 6.462 3.135 364 2HG ARG 15 2HG ARG 15 -1.530 5.052 4.000 365 1HD ARG 15 1HD ARG 15 1.374 5.744 3.600 366 2HD ARG 15 2HD ARG 15 0.460 5.946 5.094 367 HE ARG 15 HE ARG 15 0.128 3.328 4.543 368 1HH1 ARG 15 1HH1 ARG 15 2.950 5.375 4.809 369 2HH1 ARG 15 2HH1 ARG 15 3.994 4.086 5.314 370 1HH2 ARG 15 1HH2 ARG 15 1.495 1.621 5.172 371 2HH2 ARG 15 2HH2 ARG 15 3.179 1.938 5.498 372 H ASN 16 H ASN 16 -0.867 3.655 -0.642 373 HA ASN 16 HA ASN 16 1.294 1.888 -0.920 374 1HB ASN 16 1HB ASN 16 -1.274 2.404 -2.342 375 2HB ASN 16 2HB ASN 16 -0.078 1.420 -3.168 376 1HD2 ASN 16 1HD2 ASN 16 -1.118 -1.400 -1.503 377 2HD2 ASN 16 2HD2 ASN 16 -0.558 -0.631 -2.948 378 H TYR 17 H TYR 17 0.161 4.573 -2.917 379 HA TYR 17 HA TYR 17 2.029 4.325 -4.983 380 1HB TYR 17 1HB TYR 17 -0.103 5.849 -4.684 381 2HB TYR 17 2HB TYR 17 1.065 7.017 -4.085 382 HD1 TYR 17 HD1 TYR 17 2.597 4.932 -6.479 383 HD2 TYR 17 HD2 TYR 17 -0.034 8.256 -6.130 384 HE1 TYR 17 HE1 TYR 17 3.094 5.559 -8.800 385 HE2 TYR 17 HE2 TYR 17 0.455 8.893 -8.456 386 HH TYR 17 HH TYR 17 3.040 7.531 -10.227 387 H ALA 18 H ALA 18 2.139 6.127 -1.929 388 HA ALA 18 HA ALA 18 4.679 7.315 -2.376 389 1HB ALA 18 1HB ALA 18 2.762 7.117 -0.186 390 2HB ALA 18 2HB ALA 18 4.444 7.184 0.345 391 3HB ALA 18 3HB ALA 18 3.790 8.465 -0.677 392 H ALA 19 H ALA 19 3.641 4.393 -0.658 393 HA ALA 19 HA ALA 19 6.141 3.656 0.371 394 1HB ALA 19 1HB ALA 19 3.522 2.410 0.048 395 2HB ALA 19 2HB ALA 19 4.865 1.267 0.010 396 3HB ALA 19 3HB ALA 19 4.657 2.339 1.395 397 H LYS 20 H LYS 20 4.602 2.940 -2.742 398 HA LYS 20 HA LYS 20 6.531 1.082 -3.630 399 1HB LYS 20 1HB LYS 20 4.647 2.886 -5.148 400 2HB LYS 20 2HB LYS 20 5.689 1.707 -5.938 401 1HG LYS 20 1HG LYS 20 4.622 -0.078 -4.618 402 2HG LYS 20 2HG LYS 20 3.548 1.127 -3.909 403 1HD LYS 20 1HD LYS 20 2.646 1.640 -6.114 404 2HD LYS 20 2HD LYS 20 3.732 0.449 -6.843 405 1HE LYS 20 1HE LYS 20 2.679 -1.296 -5.424 406 2HE LYS 20 2HE LYS 20 1.539 -0.084 -4.840 407 1HZ LYS 20 1HZ LYS 20 1.845 -0.874 -7.688 408 2HZ LYS 20 2HZ LYS 20 0.655 -1.475 -6.639 409 3HZ LYS 20 3HZ LYS 20 0.671 0.173 -7.045 410 H GLN 21 H GLN 21 6.353 4.608 -3.837 411 HA GLN 21 HA GLN 21 8.660 4.870 -5.491 412 1HB GLN 21 1HB GLN 21 7.595 6.926 -3.544 413 2HB GLN 21 2HB GLN 21 8.635 7.221 -4.929 414 1HG GLN 21 1HG GLN 21 5.719 6.622 -4.843 415 2HG GLN 21 2HG GLN 21 6.577 7.907 -5.694 416 1HE2 GLN 21 1HE2 GLN 21 5.499 4.675 -7.645 417 2HE2 GLN 21 2HE2 GLN 21 4.847 5.249 -6.146 418 H LYS 22 H LYS 22 8.068 4.605 -2.063 419 HA LYS 22 HA LYS 22 10.626 5.328 -1.129 420 1HB LYS 22 1HB LYS 22 8.251 3.989 -0.043 421 2HB LYS 22 2HB LYS 22 9.760 3.431 0.665 422 1HG LYS 22 1HG LYS 22 8.883 6.308 0.521 423 2HG LYS 22 2HG LYS 22 8.724 5.262 1.936 424 1HD LYS 22 1HD LYS 22 11.349 5.850 0.582 425 2HD LYS 22 2HD LYS 22 10.730 6.772 1.951 426 1HE LYS 22 1HE LYS 22 11.113 3.794 2.024 427 2HE LYS 22 2HE LYS 22 12.378 4.931 2.484 428 1HZ LYS 22 1HZ LYS 22 10.554 5.881 4.026 429 2HZ LYS 22 2HZ LYS 22 9.816 4.367 3.822 430 3HZ LYS 22 3HZ LYS 22 11.377 4.474 4.484 431 H VAL 23 H VAL 23 9.214 2.240 -2.103 432 HA VAL 23 HA VAL 23 11.350 0.551 -1.497 433 HB VAL 23 HB VAL 23 9.425 0.341 -3.826 434 1HG1 VAL 23 1HG1 VAL 23 11.394 -1.581 -2.653 435 2HG1 VAL 23 2HG1 VAL 23 9.936 -2.163 -3.459 436 3HG1 VAL 23 3HG1 VAL 23 11.098 -1.174 -4.344 437 1HG2 VAL 23 1HG2 VAL 23 8.483 0.482 -1.440 438 2HG2 VAL 23 2HG2 VAL 23 7.955 -0.852 -2.465 439 3HG2 VAL 23 3HG2 VAL 23 9.173 -1.126 -1.220 440 H GLN 24 H GLN 24 10.607 2.194 -4.571 441 HA GLN 24 HA GLN 24 12.978 1.346 -5.869 442 1HB GLN 24 1HB GLN 24 11.284 3.754 -6.537 443 2HB GLN 24 2HB GLN 24 12.373 2.897 -7.619 444 1HG GLN 24 1HG GLN 24 9.849 1.792 -6.406 445 2HG GLN 24 2HG GLN 24 10.051 2.336 -8.069 446 1HE2 GLN 24 1HE2 GLN 24 10.896 -0.842 -9.096 447 2HE2 GLN 24 2HE2 GLN 24 10.095 0.670 -9.384 448 H ALA 25 H ALA 25 12.199 4.130 -3.900 449 HA ALA 25 HA ALA 25 14.503 5.661 -4.543 450 1HB ALA 25 1HB ALA 25 12.249 6.030 -2.944 451 2HB ALA 25 2HB ALA 25 13.613 6.074 -1.824 452 3HB ALA 25 3HB ALA 25 13.566 7.173 -3.200 453 H LEU 26 H LEU 26 13.756 3.321 -2.008 454 HA LEU 26 HA LEU 26 16.267 3.467 -0.700 455 1HB LEU 26 1HB LEU 26 14.246 1.231 -0.782 456 2HB LEU 26 2HB LEU 26 15.592 1.335 0.336 457 HG LEU 26 HG LEU 26 13.331 3.322 0.192 458 1HD1 LEU 26 1HD1 LEU 26 13.061 0.806 1.058 459 2HD1 LEU 26 2HD1 LEU 26 13.700 1.554 2.524 460 3HD1 LEU 26 3HD1 LEU 26 12.223 2.176 1.787 461 1HD2 LEU 26 1HD2 LEU 26 15.611 4.073 1.022 462 2HD2 LEU 26 2HD2 LEU 26 14.245 4.311 2.112 463 3HD2 LEU 26 3HD2 LEU 26 15.363 2.971 2.372 464 H ARG 27 H ARG 27 14.959 1.369 -3.241 465 HA ARG 27 HA ARG 27 17.249 -0.287 -3.436 466 1HB ARG 27 1HB ARG 27 14.867 0.236 -5.167 467 2HB ARG 27 2HB ARG 27 16.208 -0.722 -5.787 468 1HG ARG 27 1HG ARG 27 15.924 -2.373 -4.135 469 2HG ARG 27 2HG ARG 27 14.855 -1.342 -3.182 470 1HD ARG 27 1HD ARG 27 13.091 -1.579 -4.714 471 2HD ARG 27 2HD ARG 27 14.159 -2.215 -5.955 472 HE ARG 27 HE ARG 27 12.867 -3.691 -3.894 473 1HH1 ARG 27 1HH1 ARG 27 15.653 -3.639 -6.031 474 2HH1 ARG 27 2HH1 ARG 27 16.046 -5.313 -5.742 475 1HH2 ARG 27 1HH2 ARG 27 13.369 -5.871 -3.543 476 2HH2 ARG 27 2HH2 ARG 27 14.740 -6.579 -4.353 477 H HIS 28 H HIS 28 16.680 2.889 -4.354 478 HA HIS 28 HA HIS 28 18.644 2.902 -6.503 479 1HB HIS 28 1HB HIS 28 16.540 4.343 -6.495 480 2HB HIS 28 2HB HIS 28 17.295 5.259 -5.193 481 HD1 HIS 28 HD1 HIS 28 18.305 4.194 -8.737 482 HD2 HIS 28 HD2 HIS 28 18.576 7.407 -6.104 483 HE1 HIS 28 HE1 HIS 28 19.484 6.044 -9.993 484 H LYS 29 H LYS 29 18.226 3.925 -3.174 485 HA LYS 29 HA LYS 29 20.788 5.202 -2.982 486 1HB LYS 29 1HB LYS 29 18.900 5.971 -1.652 487 2HB LYS 29 2HB LYS 29 18.784 4.401 -0.870 488 1HG LYS 29 1HG LYS 29 21.187 4.833 -0.091 489 2HG LYS 29 2HG LYS 29 20.879 6.511 -0.540 490 1HD LYS 29 1HD LYS 29 19.272 4.878 1.424 491 2HD LYS 29 2HD LYS 29 20.453 6.117 1.840 492 1HE LYS 29 1HE LYS 29 19.079 7.803 0.712 493 2HE LYS 29 2HE LYS 29 17.895 6.564 0.296 494 1HZ LYS 29 1HZ LYS 29 18.550 6.716 3.114 495 2HZ LYS 29 2HZ LYS 29 17.790 8.099 2.502 496 3HZ LYS 29 3HZ LYS 29 17.039 6.587 2.362 497 H CYS 30 H CYS 30 19.399 2.173 -1.773 498 HA CYS 30 HA CYS 30 22.157 1.280 -1.168 499 1HB CYS 30 1HB CYS 30 19.658 0.380 0.259 500 2HB CYS 30 2HB CYS 30 21.322 0.010 0.693 501 H GLY 31 H GLY 31 19.968 0.820 -3.439 502 1HA GLY 31 1HA GLY 31 19.846 -2.083 -3.373 503 2HA GLY 31 2HA GLY 31 19.147 -1.038 -4.604 504 1HN NH2 32 1HN NH2 32 20.398 -3.234 -5.459 505 2HN NH2 32 2HN NH2 32 21.927 -2.854 -6.175 Start of MODEL 13 1 1H ACE 0 1H ACE 0 -19.363 0.774 -7.016 2 2H ACE 0 2H ACE 0 -17.805 0.256 -6.369 3 3H ACE 0 3H ACE 0 -18.467 1.829 -5.917 4 H GLU 1 H GLU 1 -19.102 -1.657 -5.715 5 HA GLU 1 HA GLU 1 -20.976 -1.299 -3.530 6 1HB GLU 1 1HB GLU 1 -19.818 -3.892 -4.549 7 2HB GLU 1 2HB GLU 1 -21.301 -3.668 -3.631 8 1HG GLU 1 1HG GLU 1 -22.407 -2.700 -5.457 9 2HG GLU 1 2HG GLU 1 -20.895 -2.484 -6.335 10 H VAL 2 H VAL 2 -20.674 -2.810 -1.605 11 HA VAL 2 HA VAL 2 -18.343 -2.051 -0.206 12 HB VAL 2 HB VAL 2 -20.298 -4.267 0.442 13 1HG1 VAL 2 1HG1 VAL 2 -18.031 -3.049 1.940 14 2HG1 VAL 2 2HG1 VAL 2 -19.461 -3.563 2.830 15 3HG1 VAL 2 3HG1 VAL 2 -18.558 -4.729 1.862 16 1HG2 VAL 2 1HG2 VAL 2 -20.941 -1.671 0.205 17 2HG2 VAL 2 2HG2 VAL 2 -21.699 -2.754 1.375 18 3HG2 VAL 2 3HG2 VAL 2 -20.383 -1.688 1.879 19 H ALA 3 H ALA 3 -19.396 -5.121 -1.646 20 HA ALA 3 HA ALA 3 -17.131 -6.648 -1.009 21 1HB ALA 3 1HB ALA 3 -19.451 -6.910 -2.713 22 2HB ALA 3 2HB ALA 3 -18.016 -7.619 -3.454 23 3HB ALA 3 3HB ALA 3 -18.535 -8.149 -1.854 24 H GLN 4 H GLN 4 -17.803 -4.556 -3.798 25 HA GLN 4 HA GLN 4 -15.508 -5.187 -5.302 26 1HB GLN 4 1HB GLN 4 -16.986 -2.563 -5.141 27 2HB GLN 4 2HB GLN 4 -15.883 -3.036 -6.422 28 1HG GLN 4 1HG GLN 4 -18.477 -4.423 -5.787 29 2HG GLN 4 2HG GLN 4 -18.251 -3.224 -7.058 30 1HE2 GLN 4 1HE2 GLN 4 -17.140 -5.520 -9.368 31 2HE2 GLN 4 2HE2 GLN 4 -17.730 -3.936 -8.997 32 H LEU 5 H LEU 5 -16.152 -2.565 -3.012 33 HA LEU 5 HA LEU 5 -13.582 -1.436 -3.102 34 1HB LEU 5 1HB LEU 5 -15.771 -1.317 -1.044 35 2HB LEU 5 2HB LEU 5 -14.295 -0.373 -0.931 36 HG LEU 5 HG LEU 5 -16.178 -0.201 -3.282 37 1HD1 LEU 5 1HD1 LEU 5 -17.017 0.458 -0.872 38 2HD1 LEU 5 2HD1 LEU 5 -16.066 1.908 -1.199 39 3HD1 LEU 5 3HD1 LEU 5 -17.379 1.450 -2.285 40 1HD2 LEU 5 1HD2 LEU 5 -13.597 0.671 -3.014 41 2HD2 LEU 5 2HD2 LEU 5 -14.798 1.351 -4.115 42 3HD2 LEU 5 3HD2 LEU 5 -14.529 2.092 -2.536 43 H GLU 6 H GLU 6 -14.979 -4.008 -1.150 44 HA GLU 6 HA GLU 6 -12.939 -4.195 0.772 45 1HB GLU 6 1HB GLU 6 -14.960 -6.128 -0.304 46 2HB GLU 6 2HB GLU 6 -13.704 -6.696 0.790 47 1HG GLU 6 1HG GLU 6 -15.496 -4.384 1.452 48 2HG GLU 6 2HG GLU 6 -15.922 -6.056 1.821 49 H LYS 7 H LYS 7 -13.274 -5.600 -2.456 50 HA LYS 7 HA LYS 7 -10.895 -7.175 -2.264 51 1HB LYS 7 1HB LYS 7 -12.497 -6.225 -4.640 52 2HB LYS 7 2HB LYS 7 -11.091 -7.275 -4.779 53 1HG LYS 7 1HG LYS 7 -12.185 -8.978 -3.464 54 2HG LYS 7 2HG LYS 7 -13.571 -7.916 -3.194 55 1HD LYS 7 1HD LYS 7 -12.638 -8.958 -5.869 56 2HD LYS 7 2HD LYS 7 -14.014 -9.567 -4.950 57 1HE LYS 7 1HE LYS 7 -15.025 -7.305 -5.072 58 2HE LYS 7 2HE LYS 7 -13.690 -6.806 -6.106 59 1HZ LYS 7 1HZ LYS 7 -14.372 -8.654 -7.631 60 2HZ LYS 7 2HZ LYS 7 -15.774 -8.828 -6.690 61 3HZ LYS 7 3HZ LYS 7 -15.480 -7.378 -7.509 62 H GLU 8 H GLU 8 -11.637 -3.924 -3.265 63 HA GLU 8 HA GLU 8 -9.091 -3.324 -4.417 64 1HB GLU 8 1HB GLU 8 -11.177 -2.105 -4.965 65 2HB GLU 8 2HB GLU 8 -11.263 -1.513 -3.315 66 1HG GLU 8 1HG GLU 8 -10.428 0.271 -4.502 67 2HG GLU 8 2HG GLU 8 -8.986 -0.445 -3.782 68 H VAL 9 H VAL 9 -10.586 -2.927 -1.241 69 HA VAL 9 HA VAL 9 -8.477 -1.452 -0.052 70 HB VAL 9 HB VAL 9 -10.671 -3.151 1.144 71 1HG1 VAL 9 1HG1 VAL 9 -8.257 -2.300 2.405 72 2HG1 VAL 9 2HG1 VAL 9 -9.614 -1.412 3.100 73 3HG1 VAL 9 3HG1 VAL 9 -9.622 -3.177 3.099 74 1HG2 VAL 9 1HG2 VAL 9 -10.844 -0.710 0.016 75 2HG2 VAL 9 2HG2 VAL 9 -11.881 -1.254 1.332 76 3HG2 VAL 9 3HG2 VAL 9 -10.469 -0.260 1.678 77 H ALA 10 H ALA 10 -9.293 -4.891 -0.152 78 HA ALA 10 HA ALA 10 -7.131 -5.813 1.404 79 1HB ALA 10 1HB ALA 10 -9.022 -7.054 -0.529 80 2HB ALA 10 2HB ALA 10 -7.577 -7.954 -0.071 81 3HB ALA 10 3HB ALA 10 -8.723 -7.440 1.166 82 H GLN 11 H GLN 11 -7.451 -4.870 -1.919 83 HA GLN 11 HA GLN 11 -5.108 -6.045 -2.975 84 1HB GLN 11 1HB GLN 11 -6.991 -5.064 -4.336 85 2HB GLN 11 2HB GLN 11 -6.468 -3.474 -3.817 86 1HG GLN 11 1HG GLN 11 -5.702 -4.110 -6.088 87 2HG GLN 11 2HG GLN 11 -4.410 -3.660 -4.978 88 1HE2 GLN 11 1HE2 GLN 11 -2.676 -6.584 -5.488 89 2HE2 GLN 11 2HE2 GLN 11 -2.711 -4.908 -5.032 90 H ALA 12 H ALA 12 -5.868 -2.836 -1.751 91 HA ALA 12 HA ALA 12 -3.256 -1.797 -1.944 92 1HB ALA 12 1HB ALA 12 -5.562 -0.614 -1.640 93 2HB ALA 12 2HB ALA 12 -5.164 -0.751 0.071 94 3HB ALA 12 3HB ALA 12 -4.083 0.118 -1.018 95 H GLU 13 H GLU 13 -5.048 -3.236 0.749 96 HA GLU 13 HA GLU 13 -3.049 -2.812 2.682 97 1HB GLU 13 1HB GLU 13 -5.386 -4.684 2.508 98 2HB GLU 13 2HB GLU 13 -4.281 -4.724 3.879 99 1HG GLU 13 1HG GLU 13 -4.733 -2.205 4.050 100 2HG GLU 13 2HG GLU 13 -6.107 -2.525 2.997 101 H ALA 14 H ALA 14 -3.576 -5.461 0.393 102 HA ALA 14 HA ALA 14 -1.664 -7.227 1.534 103 1HB ALA 14 1HB ALA 14 -3.160 -7.069 -0.994 104 2HB ALA 14 2HB ALA 14 -1.599 -7.883 -1.102 105 3HB ALA 14 3HB ALA 14 -2.817 -8.457 0.037 106 H GLU 15 H GLU 15 -1.502 -4.761 -0.993 107 HA GLU 15 HA GLU 15 1.249 -5.124 -1.573 108 1HB GLU 15 1HB GLU 15 -0.590 -2.763 -1.993 109 2HB GLU 15 2HB GLU 15 1.067 -2.821 -2.575 110 1HG GLU 15 1HG GLU 15 0.568 -4.642 -4.027 111 2HG GLU 15 2HG GLU 15 -1.041 -4.813 -3.337 112 H ASN 16 H ASN 16 -0.533 -2.819 0.454 113 HA ASN 16 HA ASN 16 1.554 -1.280 1.415 114 1HB ASN 16 1HB ASN 16 -1.010 -1.116 1.815 115 2HB ASN 16 2HB ASN 16 -0.707 -2.159 3.200 116 1HD2 ASN 16 1HD2 ASN 16 -0.288 1.724 3.594 117 2HD2 ASN 16 2HD2 ASN 16 -1.163 0.924 2.331 118 H TYR 17 H TYR 17 0.344 -4.367 2.607 119 HA TYR 17 HA TYR 17 1.935 -4.668 4.881 120 1HB TYR 17 1HB TYR 17 0.055 -6.139 4.431 121 2HB TYR 17 2HB TYR 17 0.801 -6.702 2.944 122 HD1 TYR 17 HD1 TYR 17 2.874 -8.137 3.092 123 HD2 TYR 17 HD2 TYR 17 0.495 -7.205 6.491 124 HE1 TYR 17 HE1 TYR 17 3.878 -10.026 4.300 125 HE2 TYR 17 HE2 TYR 17 1.490 -9.093 7.710 126 HH TYR 17 HH TYR 17 4.214 -10.514 6.997 127 H GLN 18 H GLN 18 2.518 -5.537 1.519 128 HA GLN 18 HA GLN 18 5.088 -6.697 1.951 129 1HB GLN 18 1HB GLN 18 3.793 -5.625 -0.563 130 2HB GLN 18 2HB GLN 18 5.269 -6.578 -0.523 131 1HG GLN 18 1HG GLN 18 4.092 -8.490 0.276 132 2HG GLN 18 2HG GLN 18 2.616 -7.549 0.503 133 1HE2 GLN 18 1HE2 GLN 18 1.477 -8.174 -2.684 134 2HE2 GLN 18 2HE2 GLN 18 1.174 -7.769 -1.024 135 H LEU 19 H LEU 19 3.953 -3.533 0.829 136 HA LEU 19 HA LEU 19 6.428 -2.415 0.174 137 1HB LEU 19 1HB LEU 19 4.162 -0.858 1.402 138 2HB LEU 19 2HB LEU 19 5.386 -0.275 0.294 139 HG LEU 19 HG LEU 19 3.058 -2.084 -0.341 140 1HD1 LEU 19 1HD1 LEU 19 3.495 0.736 -0.459 141 2HD1 LEU 19 2HD1 LEU 19 3.226 0.101 -2.081 142 3HD1 LEU 19 3HD1 LEU 19 2.034 -0.186 -0.811 143 1HD2 LEU 19 1HD2 LEU 19 5.597 -2.012 -1.614 144 2HD2 LEU 19 2HD2 LEU 19 4.154 -2.918 -2.071 145 3HD2 LEU 19 3HD2 LEU 19 4.404 -1.288 -2.693 146 H GLU 20 H GLU 20 4.696 -2.463 3.264 147 HA GLU 20 HA GLU 20 6.483 -0.858 4.721 148 1HB GLU 20 1HB GLU 20 4.538 -3.014 5.508 149 2HB GLU 20 2HB GLU 20 5.529 -2.194 6.708 150 1HG GLU 20 1HG GLU 20 3.811 -0.653 4.805 151 2HG GLU 20 2HG GLU 20 3.152 -1.347 6.287 152 H GLN 21 H GLN 21 6.263 -4.390 4.471 153 HA GLN 21 HA GLN 21 8.521 -4.909 6.073 154 1HB GLN 21 1HB GLN 21 7.064 -6.552 4.008 155 2HB GLN 21 2HB GLN 21 8.427 -7.183 4.929 156 1HG GLN 21 1HG GLN 21 7.195 -6.632 7.014 157 2HG GLN 21 2HG GLN 21 5.814 -6.176 6.023 158 1HE2 GLN 21 1HE2 GLN 21 6.142 -9.905 4.972 159 2HE2 GLN 21 2HE2 GLN 21 6.869 -8.523 4.218 160 H GLU 22 H GLU 22 8.138 -4.244 2.662 161 HA GLU 22 HA GLU 22 10.784 -4.984 1.902 162 1HB GLU 22 1HB GLU 22 8.892 -4.832 0.311 163 2HB GLU 22 2HB GLU 22 8.830 -3.097 0.569 164 1HG GLU 22 1HG GLU 22 9.945 -3.466 -1.468 165 2HG GLU 22 2HG GLU 22 11.160 -2.960 -0.303 166 H VAL 23 H VAL 23 9.180 -1.914 2.752 167 HA VAL 23 HA VAL 23 11.419 -0.255 2.335 168 HB VAL 23 HB VAL 23 8.951 0.072 4.030 169 1HG1 VAL 23 1HG1 VAL 23 11.347 1.331 4.634 170 2HG1 VAL 23 2HG1 VAL 23 10.475 2.514 3.661 171 3HG1 VAL 23 3HG1 VAL 23 9.736 1.854 5.126 172 1HG2 VAL 23 1HG2 VAL 23 8.900 0.262 1.515 173 2HG2 VAL 23 2HG2 VAL 23 8.311 1.672 2.394 174 3HG2 VAL 23 3HG2 VAL 23 9.926 1.686 1.681 175 H ALA 24 H ALA 24 10.189 -1.770 5.325 176 HA ALA 24 HA ALA 24 12.144 -0.826 7.074 177 1HB ALA 24 1HB ALA 24 10.032 -2.143 7.621 178 2HB ALA 24 2HB ALA 24 10.981 -3.589 7.271 179 3HB ALA 24 3HB ALA 24 11.472 -2.508 8.574 180 H GLN 25 H GLN 25 12.115 -3.707 5.045 181 HA GLN 25 HA GLN 25 14.558 -4.799 5.892 182 1HB GLN 25 1HB GLN 25 12.780 -5.966 4.573 183 2HB GLN 25 2HB GLN 25 13.281 -5.044 3.165 184 1HG GLN 25 1HG GLN 25 15.419 -6.097 3.148 185 2HG GLN 25 2HG GLN 25 15.101 -6.886 4.693 186 1HE2 GLN 25 1HE2 GLN 25 12.327 -8.457 2.376 187 2HE2 GLN 25 2HE2 GLN 25 12.242 -6.932 3.190 188 H LEU 26 H LEU 26 13.793 -2.753 3.075 189 HA LEU 26 HA LEU 26 16.421 -2.576 2.122 190 1HB LEU 26 1HB LEU 26 14.107 -0.680 1.802 191 2HB LEU 26 2HB LEU 26 15.623 -0.529 0.934 192 HG LEU 26 HG LEU 26 13.759 -2.900 0.751 193 1HD1 LEU 26 1HD1 LEU 26 12.830 -0.847 -0.255 194 2HD1 LEU 26 2HD1 LEU 26 14.275 -0.711 -1.258 195 3HD1 LEU 26 3HD1 LEU 26 13.193 -2.091 -1.450 196 1HD2 LEU 26 1HD2 LEU 26 16.499 -2.416 -0.132 197 2HD2 LEU 26 2HD2 LEU 26 15.602 -3.928 0.017 198 3HD2 LEU 26 3HD2 LEU 26 15.419 -2.932 -1.428 199 H GLU 27 H GLU 27 14.645 -0.397 4.312 200 HA GLU 27 HA GLU 27 16.658 1.550 4.579 201 1HB GLU 27 1HB GLU 27 14.555 0.653 6.568 202 2HB GLU 27 2HB GLU 27 15.523 2.109 6.732 203 1HG GLU 27 1HG GLU 27 13.989 1.779 4.223 204 2HG GLU 27 2HG GLU 27 13.077 2.098 5.694 205 H HIS 28 H HIS 28 15.990 -1.377 6.424 206 HA HIS 28 HA HIS 28 18.039 -1.083 8.339 207 1HB HIS 28 1HB HIS 28 16.089 -2.508 8.678 208 2HB HIS 28 2HB HIS 28 16.583 -3.546 7.350 209 HD1 HIS 28 HD1 HIS 28 18.488 -2.342 10.461 210 HD2 HIS 28 HD2 HIS 28 17.408 -5.818 8.440 211 HE1 HIS 28 HE1 HIS 28 19.552 -4.266 11.720 212 H GLU 29 H GLU 29 17.901 -2.863 5.269 213 HA GLU 29 HA GLU 29 20.544 -3.912 5.524 214 1HB GLU 29 1HB GLU 29 18.659 -3.695 3.185 215 2HB GLU 29 2HB GLU 29 20.235 -4.465 3.078 216 1HG GLU 29 1HG GLU 29 18.106 -5.306 5.020 217 2HG GLU 29 2HG GLU 29 18.306 -6.014 3.418 218 H CYS 30 H CYS 30 19.249 -0.927 4.391 219 HA CYS 30 HA CYS 30 21.517 -0.242 2.751 220 1HB CYS 30 1HB CYS 30 19.257 0.666 2.290 221 2HB CYS 30 2HB CYS 30 19.292 1.505 3.833 222 H GLY 31 H GLY 31 20.808 -0.200 6.076 223 1HA GLY 31 1HA GLY 31 22.873 0.202 7.434 224 2HA GLY 31 2HA GLY 31 23.014 1.711 6.538 225 1HN NH2 32 1HN NH2 32 21.189 3.242 6.745 226 2HN NH2 32 2HN NH2 32 20.400 3.356 8.283 227 1H ACE 0 1H ACE 0 -18.133 -2.104 6.944 228 2H ACE 0 2H ACE 0 -17.853 -0.383 7.221 229 3H ACE 0 3H ACE 0 -16.777 -1.293 6.156 230 H GLU 1 H GLU 1 -18.940 1.024 5.977 231 HA GLU 1 HA GLU 1 -20.634 -0.019 3.891 232 1HB GLU 1 1HB GLU 1 -21.295 2.497 3.733 233 2HB GLU 1 2HB GLU 1 -21.833 1.532 5.098 234 1HG GLU 1 1HG GLU 1 -19.298 3.084 5.305 235 2HG GLU 1 2HG GLU 1 -20.847 3.914 5.460 236 H VAL 2 H VAL 2 -20.876 1.300 1.852 237 HA VAL 2 HA VAL 2 -18.583 1.066 0.301 238 HB VAL 2 HB VAL 2 -21.149 2.579 -0.135 239 1HG1 VAL 2 1HG1 VAL 2 -18.683 2.610 -1.833 240 2HG1 VAL 2 2HG1 VAL 2 -20.281 2.732 -2.569 241 3HG1 VAL 2 3HG1 VAL 2 -19.756 3.940 -1.397 242 1HG2 VAL 2 1HG2 VAL 2 -19.968 -0.008 -1.020 243 2HG2 VAL 2 2HG2 VAL 2 -21.612 0.366 -0.503 244 3HG2 VAL 2 3HG2 VAL 2 -21.068 0.827 -2.116 245 H GLN 3 H GLN 3 -20.058 4.086 1.529 246 HA GLN 3 HA GLN 3 -18.010 5.780 0.605 247 1HB GLN 3 1HB GLN 3 -20.290 6.491 1.379 248 2HB GLN 3 2HB GLN 3 -19.754 6.227 3.030 249 1HG GLN 3 1HG GLN 3 -19.668 8.590 2.342 250 2HG GLN 3 2HG GLN 3 -18.103 7.949 2.837 251 1HE2 GLN 3 1HE2 GLN 3 -16.608 9.083 -0.050 252 2HE2 GLN 3 2HE2 GLN 3 -16.559 8.781 1.653 253 H ALA 4 H ALA 4 -18.285 3.803 3.461 254 HA ALA 4 HA ALA 4 -16.180 5.009 4.943 255 1HB ALA 4 1HB ALA 4 -17.881 3.550 5.963 256 2HB ALA 4 2HB ALA 4 -17.211 2.178 5.081 257 3HB ALA 4 3HB ALA 4 -16.242 2.995 6.305 258 H LEU 5 H LEU 5 -16.344 2.191 2.806 259 HA LEU 5 HA LEU 5 -13.601 1.536 3.043 260 1HB LEU 5 1HB LEU 5 -15.643 0.777 0.966 261 2HB LEU 5 2HB LEU 5 -14.029 0.094 1.056 262 HG LEU 5 HG LEU 5 -16.159 -0.138 3.186 263 1HD1 LEU 5 1HD1 LEU 5 -15.389 -1.799 0.880 264 2HD1 LEU 5 2HD1 LEU 5 -15.614 -2.656 2.405 265 3HD1 LEU 5 3HD1 LEU 5 -16.925 -1.684 1.738 266 1HD2 LEU 5 1HD2 LEU 5 -13.397 -1.342 3.024 267 2HD2 LEU 5 2HD2 LEU 5 -13.924 -0.097 4.153 268 3HD2 LEU 5 3HD2 LEU 5 -14.608 -1.719 4.248 269 H LYS 6 H LYS 6 -15.327 3.803 1.029 270 HA LYS 6 HA LYS 6 -13.389 4.040 -1.022 271 1HB LYS 6 1HB LYS 6 -15.458 5.965 0.043 272 2HB LYS 6 2HB LYS 6 -14.430 6.329 -1.339 273 1HG LYS 6 1HG LYS 6 -15.370 4.564 -2.610 274 2HG LYS 6 2HG LYS 6 -16.212 3.916 -1.204 275 1HD LYS 6 1HD LYS 6 -17.782 5.081 -2.590 276 2HD LYS 6 2HD LYS 6 -17.548 5.994 -1.103 277 1HE LYS 6 1HE LYS 6 -16.066 7.535 -2.238 278 2HE LYS 6 2HE LYS 6 -16.173 6.586 -3.721 279 1HZ LYS 6 1HZ LYS 6 -18.689 7.509 -2.584 280 2HZ LYS 6 2HZ LYS 6 -17.688 8.700 -3.257 281 3HZ LYS 6 3HZ LYS 6 -18.205 7.391 -4.205 282 H LYS 7 H LYS 7 -13.817 5.523 2.128 283 HA LYS 7 HA LYS 7 -11.651 7.368 1.891 284 1HB LYS 7 1HB LYS 7 -12.667 6.210 4.489 285 2HB LYS 7 2HB LYS 7 -11.917 7.777 4.224 286 1HG LYS 7 1HG LYS 7 -14.688 6.894 3.480 287 2HG LYS 7 2HG LYS 7 -14.208 8.183 4.583 288 1HD LYS 7 1HD LYS 7 -13.837 8.141 1.591 289 2HD LYS 7 2HD LYS 7 -15.009 9.110 2.491 290 1HE LYS 7 1HE LYS 7 -13.189 10.307 3.601 291 2HE LYS 7 2HE LYS 7 -12.007 9.331 2.731 292 1HZ LYS 7 1HZ LYS 7 -12.907 10.236 0.642 293 2HZ LYS 7 2HZ LYS 7 -13.940 11.246 1.533 294 3HZ LYS 7 3HZ LYS 7 -12.260 11.437 1.646 295 H ARG 8 H ARG 8 -12.030 4.074 2.950 296 HA ARG 8 HA ARG 8 -9.483 3.683 4.108 297 1HB ARG 8 1HB ARG 8 -11.394 2.151 4.443 298 2HB ARG 8 2HB ARG 8 -11.312 1.689 2.750 299 1HG ARG 8 1HG ARG 8 -10.283 -0.032 4.013 300 2HG ARG 8 2HG ARG 8 -9.000 0.840 3.172 301 1HD ARG 8 1HD ARG 8 -8.531 2.105 5.216 302 2HD ARG 8 2HD ARG 8 -9.808 1.221 6.050 303 HE ARG 8 HE ARG 8 -8.031 -0.654 5.000 304 1HH1 ARG 8 1HH1 ARG 8 -8.113 1.841 7.462 305 2HH1 ARG 8 2HH1 ARG 8 -6.841 1.122 8.411 306 1HH2 ARG 8 1HH2 ARG 8 -6.382 -1.606 6.259 307 2HH2 ARG 8 2HH2 ARG 8 -5.846 -0.821 7.712 308 H VAL 9 H VAL 9 -10.777 3.153 0.864 309 HA VAL 9 HA VAL 9 -8.501 2.072 -0.338 310 HB VAL 9 HB VAL 9 -10.729 3.735 -1.529 311 1HG1 VAL 9 1HG1 VAL 9 -8.522 3.715 -2.835 312 2HG1 VAL 9 2HG1 VAL 9 -8.858 2.006 -3.116 313 3HG1 VAL 9 3HG1 VAL 9 -9.987 3.232 -3.692 314 1HG2 VAL 9 1HG2 VAL 9 -10.508 1.002 -0.694 315 2HG2 VAL 9 2HG2 VAL 9 -11.908 1.864 -1.340 316 3HG2 VAL 9 3HG2 VAL 9 -10.773 1.076 -2.437 317 H GLN 10 H GLN 10 -9.586 5.463 -0.174 318 HA GLN 10 HA GLN 10 -7.405 6.541 -1.578 319 1HB GLN 10 1HB GLN 10 -9.205 7.822 0.481 320 2HB GLN 10 2HB GLN 10 -8.082 8.701 -0.549 321 1HG GLN 10 1HG GLN 10 -10.376 7.016 -1.526 322 2HG GLN 10 2HG GLN 10 -10.390 8.772 -1.373 323 1HE2 GLN 10 1HE2 GLN 10 -9.311 9.077 -4.645 324 2HE2 GLN 10 2HE2 GLN 10 -10.419 9.529 -3.392 325 H ALA 11 H ALA 11 -7.897 6.026 1.899 326 HA ALA 11 HA ALA 11 -5.536 7.313 2.752 327 1HB ALA 11 1HB ALA 11 -7.421 5.349 3.959 328 2HB ALA 11 2HB ALA 11 -5.859 5.607 4.738 329 3HB ALA 11 3HB ALA 11 -6.964 6.963 4.506 330 H LEU 12 H LEU 12 -6.211 4.020 1.726 331 HA LEU 12 HA LEU 12 -3.617 3.023 2.388 332 1HB LEU 12 1HB LEU 12 -5.867 1.973 0.699 333 2HB LEU 12 2HB LEU 12 -4.339 1.130 0.830 334 HG LEU 12 HG LEU 12 -5.962 1.826 3.259 335 1HD1 LEU 12 1HD1 LEU 12 -6.518 -0.149 1.195 336 2HD1 LEU 12 2HD1 LEU 12 -6.322 -0.865 2.797 337 3HD1 LEU 12 3HD1 LEU 12 -7.522 0.402 2.536 338 1HD2 LEU 12 1HD2 LEU 12 -3.456 1.088 3.208 339 2HD2 LEU 12 2HD2 LEU 12 -4.563 0.367 4.376 340 3HD2 LEU 12 3HD2 LEU 12 -4.136 -0.509 2.906 341 H LYS 13 H LYS 13 -5.225 3.719 -0.721 342 HA LYS 13 HA LYS 13 -3.066 3.276 -2.399 343 1HB LYS 13 1HB LYS 13 -5.546 4.910 -2.582 344 2HB LYS 13 2HB LYS 13 -4.289 5.215 -3.771 345 1HG LYS 13 1HG LYS 13 -6.023 3.596 -4.514 346 2HG LYS 13 2HG LYS 13 -4.376 2.966 -4.563 347 1HD LYS 13 1HD LYS 13 -4.728 1.686 -2.578 348 2HD LYS 13 2HD LYS 13 -6.278 2.471 -2.278 349 1HE LYS 13 1HE LYS 13 -6.533 0.198 -3.197 350 2HE LYS 13 2HE LYS 13 -7.236 1.433 -4.238 351 1HZ LYS 13 1HZ LYS 13 -4.576 0.162 -4.644 352 2HZ LYS 13 2HZ LYS 13 -5.991 -0.227 -5.495 353 3HZ LYS 13 3HZ LYS 13 -5.309 1.309 -5.659 354 H ALA 14 H ALA 14 -3.850 6.187 -0.552 355 HA ALA 14 HA ALA 14 -1.877 7.837 -1.763 356 1HB ALA 14 1HB ALA 14 -3.761 8.047 0.408 357 2HB ALA 14 2HB ALA 14 -2.203 8.739 0.862 358 3HB ALA 14 3HB ALA 14 -3.041 9.321 -0.576 359 H ARG 15 H ARG 15 -1.891 5.798 1.120 360 HA ARG 15 HA ARG 15 0.789 6.403 1.884 361 1HB ARG 15 1HB ARG 15 -0.915 5.529 3.461 362 2HB ARG 15 2HB ARG 15 -0.919 4.002 2.587 363 1HG ARG 15 1HG ARG 15 0.764 3.273 3.810 364 2HG ARG 15 2HG ARG 15 1.760 4.635 3.295 365 1HD ARG 15 1HD ARG 15 0.713 6.007 5.077 366 2HD ARG 15 2HD ARG 15 -0.154 4.572 5.624 367 HE ARG 15 HE ARG 15 2.557 5.251 6.167 368 1HH1 ARG 15 1HH1 ARG 15 0.369 2.537 5.754 369 2HH1 ARG 15 2HH1 ARG 15 1.430 1.402 6.532 370 1HH2 ARG 15 1HH2 ARG 15 3.938 3.761 7.194 371 2HH2 ARG 15 2HH2 ARG 15 3.474 2.088 7.322 372 H ASN 16 H ASN 16 -0.763 3.893 -0.006 373 HA ASN 16 HA ASN 16 1.435 2.203 -0.421 374 1HB ASN 16 1HB ASN 16 -1.175 2.699 -1.807 375 2HB ASN 16 2HB ASN 16 0.018 1.686 -2.592 376 1HD2 ASN 16 1HD2 ASN 16 -1.044 -1.095 -0.863 377 2HD2 ASN 16 2HD2 ASN 16 -0.420 -0.373 -2.305 378 H TYR 17 H TYR 17 0.228 5.017 -2.187 379 HA TYR 17 HA TYR 17 1.944 4.864 -4.403 380 1HB TYR 17 1HB TYR 17 -0.100 6.372 -4.069 381 2HB TYR 17 2HB TYR 17 0.970 7.444 -3.175 382 HD1 TYR 17 HD1 TYR 17 1.166 5.555 -6.395 383 HD2 TYR 17 HD2 TYR 17 1.658 9.280 -4.400 384 HE1 TYR 17 HE1 TYR 17 1.881 6.583 -8.507 385 HE2 TYR 17 HE2 TYR 17 2.374 10.320 -6.510 386 HH TYR 17 HH TYR 17 2.362 10.043 -8.807 387 H ALA 18 H ALA 18 2.279 6.542 -1.302 388 HA ALA 18 HA ALA 18 4.844 7.641 -1.874 389 1HB ALA 18 1HB ALA 18 3.118 7.404 0.515 390 2HB ALA 18 2HB ALA 18 4.840 7.637 0.801 391 3HB ALA 18 3HB ALA 18 3.940 8.812 -0.157 392 H ALA 19 H ALA 19 3.756 4.716 -0.213 393 HA ALA 19 HA ALA 19 6.270 3.861 0.713 394 1HB ALA 19 1HB ALA 19 3.983 3.011 1.411 395 2HB ALA 19 2HB ALA 19 4.030 2.008 -0.039 396 3HB ALA 19 3HB ALA 19 5.254 1.802 1.214 397 H LYS 20 H LYS 20 4.559 3.220 -2.341 398 HA LYS 20 HA LYS 20 6.339 1.315 -3.374 399 1HB LYS 20 1HB LYS 20 4.500 3.301 -4.681 400 2HB LYS 20 2HB LYS 20 5.525 2.240 -5.638 401 1HG LYS 20 1HG LYS 20 4.483 0.296 -4.544 402 2HG LYS 20 2HG LYS 20 3.402 1.394 -3.681 403 1HD LYS 20 1HD LYS 20 2.452 2.165 -5.749 404 2HD LYS 20 2HD LYS 20 3.637 1.246 -6.680 405 1HE LYS 20 1HE LYS 20 2.712 -0.837 -5.698 406 2HE LYS 20 2HE LYS 20 1.451 0.124 -4.928 407 1HZ LYS 20 1HZ LYS 20 1.699 0.616 -7.750 408 2HZ LYS 20 2HZ LYS 20 1.306 -0.992 -7.389 409 3HZ LYS 20 3HZ LYS 20 0.319 0.260 -6.829 410 H GLN 21 H GLN 21 6.333 4.846 -3.631 411 HA GLN 21 HA GLN 21 8.639 5.011 -5.281 412 1HB GLN 21 1HB GLN 21 7.498 7.060 -3.358 413 2HB GLN 21 2HB GLN 21 8.690 7.386 -4.610 414 1HG GLN 21 1HG GLN 21 7.114 6.902 -6.334 415 2HG GLN 21 2HG GLN 21 5.932 6.322 -5.160 416 1HE2 GLN 21 1HE2 GLN 21 4.537 9.419 -4.651 417 2HE2 GLN 21 2HE2 GLN 21 4.472 7.698 -4.480 418 H LYS 22 H LYS 22 8.112 4.727 -1.846 419 HA LYS 22 HA LYS 22 10.757 5.400 -1.043 420 1HB LYS 22 1HB LYS 22 8.341 4.351 0.212 421 2HB LYS 22 2HB LYS 22 9.797 3.594 0.841 422 1HG LYS 22 1HG LYS 22 9.236 6.553 0.754 423 2HG LYS 22 2HG LYS 22 9.157 5.516 2.182 424 1HD LYS 22 1HD LYS 22 11.676 5.014 1.170 425 2HD LYS 22 2HD LYS 22 11.463 6.740 0.879 426 1HE LYS 22 1HE LYS 22 12.469 6.494 3.024 427 2HE LYS 22 2HE LYS 22 10.792 6.975 3.277 428 1HZ LYS 22 1HZ LYS 22 11.252 4.120 3.221 429 2HZ LYS 22 2HZ LYS 22 11.979 4.924 4.522 430 3HZ LYS 22 3HZ LYS 22 10.300 5.038 4.274 431 H VAL 23 H VAL 23 9.085 2.383 -1.795 432 HA VAL 23 HA VAL 23 11.179 0.603 -1.247 433 HB VAL 23 HB VAL 23 8.931 0.392 -3.266 434 1HG1 VAL 23 1HG1 VAL 23 10.837 -1.720 -2.272 435 2HG1 VAL 23 2HG1 VAL 23 9.350 -2.056 -3.160 436 3HG1 VAL 23 3HG1 VAL 23 10.652 -1.142 -3.930 437 1HG2 VAL 23 1HG2 VAL 23 8.361 0.616 -0.815 438 2HG2 VAL 23 2HG2 VAL 23 7.734 -0.817 -1.629 439 3HG2 VAL 23 3HG2 VAL 23 9.147 -0.947 -0.581 440 H GLN 24 H GLN 24 10.217 2.158 -4.304 441 HA GLN 24 HA GLN 24 12.321 1.052 -5.822 442 1HB GLN 24 1HB GLN 24 11.663 2.532 -7.571 443 2HB GLN 24 2HB GLN 24 10.201 2.019 -6.744 444 1HG GLN 24 1HG GLN 24 10.165 4.123 -5.523 445 2HG GLN 24 2HG GLN 24 11.611 4.643 -6.386 446 1HE2 GLN 24 1HE2 GLN 24 9.872 5.861 -9.085 447 2HE2 GLN 24 2HE2 GLN 24 11.335 5.758 -8.161 448 H ALA 25 H ALA 25 12.114 3.947 -3.849 449 HA ALA 25 HA ALA 25 14.545 5.092 -4.834 450 1HB ALA 25 1HB ALA 25 12.499 6.079 -3.374 451 2HB ALA 25 2HB ALA 25 13.694 5.807 -2.107 452 3HB ALA 25 3HB ALA 25 14.085 6.841 -3.481 453 H LEU 26 H LEU 26 13.655 3.116 -2.044 454 HA LEU 26 HA LEU 26 16.215 3.102 -0.845 455 1HB LEU 26 1HB LEU 26 13.952 1.121 -0.655 456 2HB LEU 26 2HB LEU 26 15.377 1.099 0.367 457 HG LEU 26 HG LEU 26 13.391 3.370 0.241 458 1HD1 LEU 26 1HD1 LEU 26 13.472 0.879 1.788 459 2HD1 LEU 26 2HD1 LEU 26 13.228 2.343 2.746 460 3HD1 LEU 26 3HD1 LEU 26 12.119 1.954 1.427 461 1HD2 LEU 26 1HD2 LEU 26 16.046 3.172 1.267 462 2HD2 LEU 26 2HD2 LEU 26 14.939 4.546 1.294 463 3HD2 LEU 26 3HD2 LEU 26 14.913 3.366 2.606 464 H ARG 27 H ARG 27 14.649 0.944 -3.174 465 HA ARG 27 HA ARG 27 16.775 -0.936 -3.253 466 1HB ARG 27 1HB ARG 27 14.336 -0.400 -4.853 467 2HB ARG 27 2HB ARG 27 15.611 -1.322 -5.634 468 1HG ARG 27 1HG ARG 27 15.379 -3.109 -4.234 469 2HG ARG 27 2HG ARG 27 14.747 -2.130 -2.910 470 1HD ARG 27 1HD ARG 27 12.632 -1.900 -4.025 471 2HD ARG 27 2HD ARG 27 13.257 -2.709 -5.459 472 HE ARG 27 HE ARG 27 12.395 -3.945 -2.983 473 1HH1 ARG 27 1HH1 ARG 27 14.134 -4.367 -6.005 474 2HH1 ARG 27 2HH1 ARG 27 14.041 -6.103 -5.947 475 1HH2 ARG 27 1HH2 ARG 27 12.278 -6.214 -2.923 476 2HH2 ARG 27 2HH2 ARG 27 12.971 -7.152 -4.214 477 H HIS 28 H HIS 28 16.268 2.143 -4.652 478 HA HIS 28 HA HIS 28 18.179 1.830 -6.793 479 1HB HIS 28 1HB HIS 28 16.237 3.415 -6.885 480 2HB HIS 28 2HB HIS 28 17.012 4.357 -5.616 481 HD1 HIS 28 HD1 HIS 28 18.023 3.088 -9.086 482 HD2 HIS 28 HD2 HIS 28 18.367 6.421 -6.621 483 HE1 HIS 28 HE1 HIS 28 19.287 4.832 -10.415 484 H LYS 29 H LYS 29 18.032 3.261 -3.597 485 HA LYS 29 HA LYS 29 20.695 4.308 -3.643 486 1HB LYS 29 1HB LYS 29 18.903 5.350 -2.341 487 2HB LYS 29 2HB LYS 29 18.744 3.896 -1.372 488 1HG LYS 29 1HG LYS 29 20.976 4.228 -0.467 489 2HG LYS 29 2HG LYS 29 21.179 5.667 -1.475 490 1HD LYS 29 1HD LYS 29 19.289 6.728 -0.341 491 2HD LYS 29 2HD LYS 29 19.077 5.288 0.655 492 1HE LYS 29 1HE LYS 29 21.287 5.616 1.620 493 2HE LYS 29 2HE LYS 29 21.534 7.034 0.599 494 1HZ LYS 29 1HZ LYS 29 19.328 7.799 1.729 495 2HZ LYS 29 2HZ LYS 29 19.791 6.709 2.937 496 3HZ LYS 29 3HZ LYS 29 20.810 7.997 2.526 497 H CYS 30 H CYS 30 19.127 1.551 -2.065 498 HA CYS 30 HA CYS 30 21.753 0.256 -1.831 499 1HB CYS 30 1HB CYS 30 19.778 0.564 0.438 500 2HB CYS 30 2HB CYS 30 21.203 -0.465 0.486 501 H GLY 31 H GLY 31 20.377 -0.649 -3.774 502 1HA GLY 31 1HA GLY 31 18.848 -2.964 -2.753 503 2HA GLY 31 2HA GLY 31 18.468 -2.149 -4.262 504 1HN NH2 32 1HN NH2 32 21.750 -2.619 -3.359 505 2HN NH2 32 2HN NH2 32 22.115 -3.860 -4.509 Start of MODEL 14 1 1H ACE 0 1H ACE 0 -18.862 1.232 -6.112 2 2H ACE 0 2H ACE 0 -18.516 -0.437 -6.574 3 3H ACE 0 3H ACE 0 -17.434 0.416 -5.469 4 H GLU 1 H GLU 1 -19.187 -2.083 -5.275 5 HA GLU 1 HA GLU 1 -21.072 -1.413 -3.189 6 1HB GLU 1 1HB GLU 1 -21.483 -3.217 -4.873 7 2HB GLU 1 2HB GLU 1 -20.178 -4.141 -4.144 8 1HG GLU 1 1HG GLU 1 -22.383 -4.887 -3.386 9 2HG GLU 1 2HG GLU 1 -21.387 -4.284 -2.060 10 H VAL 2 H VAL 2 -21.005 -2.589 -1.082 11 HA VAL 2 HA VAL 2 -18.761 -1.966 0.407 12 HB VAL 2 HB VAL 2 -20.674 -4.203 1.074 13 1HG1 VAL 2 1HG1 VAL 2 -18.491 -3.644 2.426 14 2HG1 VAL 2 2HG1 VAL 2 -19.491 -2.344 3.075 15 3HG1 VAL 2 3HG1 VAL 2 -19.999 -4.023 3.255 16 1HG2 VAL 2 1HG2 VAL 2 -21.560 -1.783 0.415 17 2HG2 VAL 2 2HG2 VAL 2 -22.285 -2.735 1.710 18 3HG2 VAL 2 3HG2 VAL 2 -21.130 -1.459 2.095 19 H ALA 3 H ALA 3 -19.699 -5.181 -0.812 20 HA ALA 3 HA ALA 3 -17.525 -6.628 0.153 21 1HB ALA 3 1HB ALA 3 -19.336 -7.022 -2.203 22 2HB ALA 3 2HB ALA 3 -18.036 -8.157 -1.841 23 3HB ALA 3 3HB ALA 3 -19.318 -7.880 -0.660 24 H GLN 4 H GLN 4 -17.851 -4.755 -2.812 25 HA GLN 4 HA GLN 4 -15.437 -5.582 -4.040 26 1HB GLN 4 1HB GLN 4 -16.887 -2.950 -4.333 27 2HB GLN 4 2HB GLN 4 -15.723 -3.626 -5.466 28 1HG GLN 4 1HG GLN 4 -18.447 -4.724 -4.811 29 2HG GLN 4 2HG GLN 4 -17.960 -3.931 -6.308 30 1HE2 GLN 4 1HE2 GLN 4 -17.684 -7.837 -6.058 31 2HE2 GLN 4 2HE2 GLN 4 -18.694 -6.806 -5.092 32 H LEU 5 H LEU 5 -16.294 -2.716 -2.149 33 HA LEU 5 HA LEU 5 -13.771 -1.518 -2.091 34 1HB LEU 5 1HB LEU 5 -16.107 -1.398 -0.205 35 2HB LEU 5 2HB LEU 5 -14.674 -0.407 0.008 36 HG LEU 5 HG LEU 5 -16.432 -0.360 -2.444 37 1HD1 LEU 5 1HD1 LEU 5 -16.439 1.263 0.077 38 2HD1 LEU 5 2HD1 LEU 5 -17.000 1.950 -1.446 39 3HD1 LEU 5 3HD1 LEU 5 -17.797 0.527 -0.774 40 1HD2 LEU 5 1HD2 LEU 5 -13.827 0.691 -1.865 41 2HD2 LEU 5 2HD2 LEU 5 -14.762 0.792 -3.357 42 3HD2 LEU 5 3HD2 LEU 5 -14.967 2.015 -2.107 43 H GLU 6 H GLU 6 -15.248 -3.925 0.042 44 HA GLU 6 HA GLU 6 -13.258 -3.951 2.026 45 1HB GLU 6 1HB GLU 6 -15.208 -6.028 1.051 46 2HB GLU 6 2HB GLU 6 -14.066 -6.378 2.342 47 1HG GLU 6 1HG GLU 6 -15.955 -4.049 2.451 48 2HG GLU 6 2HG GLU 6 -16.390 -5.656 3.030 49 H LYS 7 H LYS 7 -13.539 -5.693 -1.043 50 HA LYS 7 HA LYS 7 -11.181 -7.248 -0.636 51 1HB LYS 7 1HB LYS 7 -12.783 -6.603 -3.113 52 2HB LYS 7 2HB LYS 7 -11.343 -7.614 -3.149 53 1HG LYS 7 1HG LYS 7 -12.430 -9.125 -1.505 54 2HG LYS 7 2HG LYS 7 -13.895 -8.153 -1.648 55 1HD LYS 7 1HD LYS 7 -12.542 -9.514 -3.971 56 2HD LYS 7 2HD LYS 7 -13.864 -10.229 -3.049 57 1HE LYS 7 1HE LYS 7 -15.290 -8.313 -3.651 58 2HE LYS 7 2HE LYS 7 -13.965 -7.645 -4.607 59 1HZ LYS 7 1HZ LYS 7 -14.358 -10.294 -5.409 60 2HZ LYS 7 2HZ LYS 7 -15.880 -9.549 -5.371 61 3HZ LYS 7 3HZ LYS 7 -14.634 -8.877 -6.305 62 H GLU 8 H GLU 8 -11.855 -4.075 -1.866 63 HA GLU 8 HA GLU 8 -9.319 -3.653 -3.120 64 1HB GLU 8 1HB GLU 8 -11.365 -2.376 -3.699 65 2HB GLU 8 2HB GLU 8 -11.353 -1.658 -2.096 66 1HG GLU 8 1HG GLU 8 -10.467 -0.076 -3.579 67 2HG GLU 8 2HG GLU 8 -9.116 -0.695 -2.634 68 H VAL 9 H VAL 9 -10.752 -2.966 0.033 69 HA VAL 9 HA VAL 9 -8.593 -1.514 1.128 70 HB VAL 9 HB VAL 9 -10.768 -3.160 2.445 71 1HG1 VAL 9 1HG1 VAL 9 -8.403 -2.642 3.672 72 2HG1 VAL 9 2HG1 VAL 9 -9.321 -1.197 4.095 73 3HG1 VAL 9 3HG1 VAL 9 -9.946 -2.793 4.514 74 1HG2 VAL 9 1HG2 VAL 9 -10.516 -0.404 1.525 75 2HG2 VAL 9 2HG2 VAL 9 -11.958 -1.348 1.902 76 3HG2 VAL 9 3HG2 VAL 9 -11.069 -0.538 3.193 77 H ALA 10 H ALA 10 -9.441 -4.942 1.120 78 HA ALA 10 HA ALA 10 -7.247 -5.832 2.669 79 1HB ALA 10 1HB ALA 10 -9.415 -7.078 2.080 80 2HB ALA 10 2HB ALA 10 -8.594 -7.507 0.578 81 3HB ALA 10 3HB ALA 10 -7.913 -8.004 2.127 82 H GLN 11 H GLN 11 -7.674 -5.089 -0.698 83 HA GLN 11 HA GLN 11 -5.389 -6.365 -1.760 84 1HB GLN 11 1HB GLN 11 -7.342 -5.422 -3.060 85 2HB GLN 11 2HB GLN 11 -6.716 -3.822 -2.721 86 1HG GLN 11 1HG GLN 11 -6.049 -4.418 -4.917 87 2HG GLN 11 2HG GLN 11 -4.620 -4.444 -3.883 88 1HE2 GLN 11 1HE2 GLN 11 -5.559 -7.631 -6.033 89 2HE2 GLN 11 2HE2 GLN 11 -6.256 -6.055 -6.236 90 H ALA 12 H ALA 12 -6.057 -3.092 -0.666 91 HA ALA 12 HA ALA 12 -3.459 -2.076 -1.057 92 1HB ALA 12 1HB ALA 12 -5.925 -1.157 0.233 93 2HB ALA 12 2HB ALA 12 -4.430 -0.453 0.850 94 3HB ALA 12 3HB ALA 12 -4.827 -0.315 -0.862 95 H GLU 13 H GLU 13 -5.101 -3.396 1.788 96 HA GLU 13 HA GLU 13 -3.043 -2.963 3.638 97 1HB GLU 13 1HB GLU 13 -5.292 -4.942 3.474 98 2HB GLU 13 2HB GLU 13 -4.116 -5.037 4.776 99 1HG GLU 13 1HG GLU 13 -5.747 -2.594 4.149 100 2HG GLU 13 2HG GLU 13 -6.219 -3.823 5.319 101 H ALA 14 H ALA 14 -3.623 -5.608 1.364 102 HA ALA 14 HA ALA 14 -1.594 -7.335 2.292 103 1HB ALA 14 1HB ALA 14 -3.442 -7.282 0.134 104 2HB ALA 14 2HB ALA 14 -1.842 -7.630 -0.519 105 3HB ALA 14 3HB ALA 14 -2.514 -8.646 0.754 106 H GLU 15 H GLU 15 -1.578 -4.817 -0.233 107 HA GLU 15 HA GLU 15 1.150 -5.166 -0.928 108 1HB GLU 15 1HB GLU 15 -0.741 -2.848 -1.239 109 2HB GLU 15 2HB GLU 15 0.939 -2.747 -1.737 110 1HG GLU 15 1HG GLU 15 0.546 -4.679 -3.237 111 2HG GLU 15 2HG GLU 15 -1.160 -4.597 -2.808 112 H ASN 16 H ASN 16 -0.536 -2.873 1.171 113 HA ASN 16 HA ASN 16 1.571 -1.349 2.077 114 1HB ASN 16 1HB ASN 16 -0.984 -1.206 2.545 115 2HB ASN 16 2HB ASN 16 -0.636 -2.243 3.923 116 1HD2 ASN 16 1HD2 ASN 16 -0.217 1.645 4.267 117 2HD2 ASN 16 2HD2 ASN 16 -1.119 0.830 3.037 118 H TYR 17 H TYR 17 0.368 -4.416 3.339 119 HA TYR 17 HA TYR 17 2.019 -4.737 5.557 120 1HB TYR 17 1HB TYR 17 0.131 -6.191 5.153 121 2HB TYR 17 2HB TYR 17 0.825 -6.749 3.639 122 HD1 TYR 17 HD1 TYR 17 1.928 -6.558 7.221 123 HD2 TYR 17 HD2 TYR 17 1.607 -8.894 3.680 124 HE1 TYR 17 HE1 TYR 17 2.925 -8.471 8.397 125 HE2 TYR 17 HE2 TYR 17 2.605 -10.810 4.847 126 HH TYR 17 HH TYR 17 2.657 -11.349 7.765 127 H GLN 18 H GLN 18 2.523 -5.589 2.181 128 HA GLN 18 HA GLN 18 5.090 -6.776 2.605 129 1HB GLN 18 1HB GLN 18 3.751 -5.842 0.062 130 2HB GLN 18 2HB GLN 18 5.204 -6.829 0.141 131 1HG GLN 18 1HG GLN 18 3.989 -8.644 1.120 132 2HG GLN 18 2HG GLN 18 2.542 -7.651 1.272 133 1HE2 GLN 18 1HE2 GLN 18 1.366 -8.411 -1.866 134 2HE2 GLN 18 2HE2 GLN 18 1.108 -7.783 -0.272 135 H LEU 19 H LEU 19 3.919 -3.609 1.598 136 HA LEU 19 HA LEU 19 6.393 -2.540 0.755 137 1HB LEU 19 1HB LEU 19 4.138 -0.972 1.994 138 2HB LEU 19 2HB LEU 19 5.368 -0.380 0.899 139 HG LEU 19 HG LEU 19 3.035 -2.168 0.253 140 1HD1 LEU 19 1HD1 LEU 19 3.538 0.635 0.106 141 2HD1 LEU 19 2HD1 LEU 19 3.312 -0.008 -1.521 142 3HD1 LEU 19 3HD1 LEU 19 2.070 -0.256 -0.294 143 1HD2 LEU 19 1HD2 LEU 19 5.601 -1.905 -1.126 144 2HD2 LEU 19 2HD2 LEU 19 4.357 -3.146 -1.261 145 3HD2 LEU 19 3HD2 LEU 19 4.190 -1.630 -2.147 146 H GLU 20 H GLU 20 4.666 -2.205 3.857 147 HA GLU 20 HA GLU 20 6.677 -0.743 5.163 148 1HB GLU 20 1HB GLU 20 4.616 -2.624 6.326 149 2HB GLU 20 2HB GLU 20 5.578 -1.484 7.256 150 1HG GLU 20 1HG GLU 20 3.557 -0.804 5.135 151 2HG GLU 20 2HG GLU 20 3.360 -0.612 6.876 152 H GLN 21 H GLN 21 6.136 -4.182 4.786 153 HA GLN 21 HA GLN 21 8.139 -5.071 6.576 154 1HB GLN 21 1HB GLN 21 6.408 -6.577 5.925 155 2HB GLN 21 2HB GLN 21 6.753 -6.345 4.219 156 1HG GLN 21 1HG GLN 21 8.853 -7.524 4.465 157 2HG GLN 21 2HG GLN 21 8.564 -7.711 6.195 158 1HE2 GLN 21 1HE2 GLN 21 6.910 -10.219 3.522 159 2HE2 GLN 21 2HE2 GLN 21 7.956 -8.915 3.070 160 H GLU 22 H GLU 22 8.108 -4.424 3.095 161 HA GLU 22 HA GLU 22 10.766 -5.238 2.571 162 1HB GLU 22 1HB GLU 22 8.837 -4.805 0.922 163 2HB GLU 22 2HB GLU 22 9.265 -3.106 1.056 164 1HG GLU 22 1HG GLU 22 10.264 -4.091 -0.903 165 2HG GLU 22 2HG GLU 22 11.512 -3.609 0.247 166 H VAL 23 H VAL 23 9.274 -2.146 3.395 167 HA VAL 23 HA VAL 23 11.564 -0.532 3.165 168 HB VAL 23 HB VAL 23 9.024 -0.241 4.759 169 1HG1 VAL 23 1HG1 VAL 23 11.509 1.153 5.208 170 2HG1 VAL 23 2HG1 VAL 23 10.259 2.266 4.661 171 3HG1 VAL 23 3HG1 VAL 23 9.983 1.266 6.088 172 1HG2 VAL 23 1HG2 VAL 23 9.370 0.045 2.154 173 2HG2 VAL 23 2HG2 VAL 23 8.305 1.116 3.069 174 3HG2 VAL 23 3HG2 VAL 23 9.938 1.642 2.648 175 H ALA 24 H ALA 24 10.244 -2.388 5.886 176 HA ALA 24 HA ALA 24 12.021 -1.519 7.867 177 1HB ALA 24 1HB ALA 24 9.926 -3.055 8.042 178 2HB ALA 24 2HB ALA 24 11.081 -4.360 7.775 179 3HB ALA 24 3HB ALA 24 11.267 -3.290 9.165 180 H GLN 25 H GLN 25 12.226 -4.239 5.601 181 HA GLN 25 HA GLN 25 14.703 -5.260 6.432 182 1HB GLN 25 1HB GLN 25 13.160 -6.458 4.937 183 2HB GLN 25 2HB GLN 25 13.459 -5.274 3.674 184 1HG GLN 25 1HG GLN 25 15.824 -5.953 3.637 185 2HG GLN 25 2HG GLN 25 15.468 -7.185 4.846 186 1HE2 GLN 25 1HE2 GLN 25 13.162 -8.125 1.747 187 2HE2 GLN 25 2HE2 GLN 25 12.840 -6.840 2.853 188 H LEU 26 H LEU 26 13.934 -2.935 3.843 189 HA LEU 26 HA LEU 26 16.581 -2.517 3.038 190 1HB LEU 26 1HB LEU 26 14.206 -0.670 2.835 191 2HB LEU 26 2HB LEU 26 15.739 -0.421 2.016 192 HG LEU 26 HG LEU 26 13.894 -2.774 1.591 193 1HD1 LEU 26 1HD1 LEU 26 13.196 -0.508 0.672 194 2HD1 LEU 26 2HD1 LEU 26 14.600 -0.631 -0.388 195 3HD1 LEU 26 3HD1 LEU 26 13.318 -1.840 -0.481 196 1HD2 LEU 26 1HD2 LEU 26 16.498 -2.977 1.371 197 2HD2 LEU 26 2HD2 LEU 26 15.430 -3.680 0.157 198 3HD2 LEU 26 3HD2 LEU 26 16.219 -2.133 -0.152 199 H GLU 27 H GLU 27 14.601 -0.602 5.326 200 HA GLU 27 HA GLU 27 16.559 1.302 5.968 201 1HB GLU 27 1HB GLU 27 14.252 0.166 7.542 202 2HB GLU 27 2HB GLU 27 15.321 1.382 8.227 203 1HG GLU 27 1HG GLU 27 13.874 1.784 5.632 204 2HG GLU 27 2HG GLU 27 13.168 2.200 7.192 205 H HIS 28 H HIS 28 15.925 -1.897 7.235 206 HA HIS 28 HA HIS 28 17.791 -1.862 9.347 207 1HB HIS 28 1HB HIS 28 16.041 -3.484 9.352 208 2HB HIS 28 2HB HIS 28 16.490 -4.075 7.761 209 HD1 HIS 28 HD1 HIS 28 18.511 -3.765 11.010 210 HD2 HIS 28 HD2 HIS 28 17.394 -6.526 8.110 211 HE1 HIS 28 HE1 HIS 28 19.650 -5.942 11.623 212 H GLU 29 H GLU 29 18.041 -2.745 5.940 213 HA GLU 29 HA GLU 29 20.750 -3.690 6.139 214 1HB GLU 29 1HB GLU 29 19.046 -3.006 3.730 215 2HB GLU 29 2HB GLU 29 20.625 -3.776 3.647 216 1HG GLU 29 1HG GLU 29 18.223 -4.938 5.056 217 2HG GLU 29 2HG GLU 29 18.720 -5.336 3.409 218 H CYS 30 H CYS 30 19.170 -0.680 5.483 219 HA CYS 30 HA CYS 30 21.341 0.667 4.258 220 1HB CYS 30 1HB CYS 30 18.895 1.681 5.721 221 2HB CYS 30 2HB CYS 30 20.066 2.752 4.966 222 H GLY 31 H GLY 31 20.505 -0.047 7.558 223 1HA GLY 31 1HA GLY 31 22.110 1.940 8.803 224 2HA GLY 31 2HA GLY 31 21.480 0.487 9.566 225 1HN NH2 32 1HN NH2 32 22.613 -1.568 8.784 226 2HN NH2 32 2HN NH2 32 24.341 -1.494 8.689 227 1H ACE 0 1H ACE 0 -19.344 -1.897 7.343 228 2H ACE 0 2H ACE 0 -19.106 -2.651 5.764 229 3H ACE 0 3H ACE 0 -20.652 -2.823 6.601 230 H GLU 1 H GLU 1 -18.986 0.217 6.715 231 HA GLU 1 HA GLU 1 -21.161 1.420 5.204 232 1HB GLU 1 1HB GLU 1 -20.479 2.371 7.393 233 2HB GLU 1 2HB GLU 1 -18.914 2.769 6.698 234 1HG GLU 1 1HG GLU 1 -19.941 4.285 5.135 235 2HG GLU 1 2HG GLU 1 -21.547 3.824 5.696 236 H VAL 2 H VAL 2 -20.997 1.944 3.168 237 HA VAL 2 HA VAL 2 -18.795 1.387 1.561 238 HB VAL 2 HB VAL 2 -21.124 3.243 1.036 239 1HG1 VAL 2 1HG1 VAL 2 -19.186 3.782 -0.401 240 2HG1 VAL 2 2HG1 VAL 2 -19.168 2.107 -0.962 241 3HG1 VAL 2 3HG1 VAL 2 -20.555 3.141 -1.309 242 1HG2 VAL 2 1HG2 VAL 2 -20.586 0.374 0.271 243 2HG2 VAL 2 2HG2 VAL 2 -21.803 0.961 1.406 244 3HG2 VAL 2 3HG2 VAL 2 -21.947 1.334 -0.312 245 H GLN 3 H GLN 3 -19.976 4.582 2.638 246 HA GLN 3 HA GLN 3 -17.916 6.111 1.528 247 1HB GLN 3 1HB GLN 3 -20.025 7.020 2.497 248 2HB GLN 3 2HB GLN 3 -19.405 6.669 4.105 249 1HG GLN 3 1HG GLN 3 -17.556 8.218 3.735 250 2HG GLN 3 2HG GLN 3 -18.167 8.561 2.118 251 1HE2 GLN 3 1HE2 GLN 3 -20.181 11.116 3.234 252 2HE2 GLN 3 2HE2 GLN 3 -19.235 10.388 1.985 253 H ALA 4 H ALA 4 -18.104 4.367 4.562 254 HA ALA 4 HA ALA 4 -15.774 5.350 5.781 255 1HB ALA 4 1HB ALA 4 -17.783 3.677 6.529 256 2HB ALA 4 2HB ALA 4 -16.450 2.541 6.325 257 3HB ALA 4 3HB ALA 4 -16.286 3.906 7.433 258 H LEU 5 H LEU 5 -16.334 2.450 3.818 259 HA LEU 5 HA LEU 5 -13.667 1.531 3.877 260 1HB LEU 5 1HB LEU 5 -15.811 1.023 1.804 261 2HB LEU 5 2HB LEU 5 -14.340 0.090 2.002 262 HG LEU 5 HG LEU 5 -16.558 0.302 4.039 263 1HD1 LEU 5 1HD1 LEU 5 -16.046 -1.518 1.786 264 2HD1 LEU 5 2HD1 LEU 5 -16.450 -2.294 3.316 265 3HD1 LEU 5 3HD1 LEU 5 -17.553 -1.116 2.607 266 1HD2 LEU 5 1HD2 LEU 5 -13.869 -0.972 4.047 267 2HD2 LEU 5 2HD2 LEU 5 -14.740 -0.165 5.352 268 3HD2 LEU 5 3HD2 LEU 5 -15.198 -1.796 4.861 269 H LYS 6 H LYS 6 -15.379 3.731 1.705 270 HA LYS 6 HA LYS 6 -13.463 3.832 -0.337 271 1HB LYS 6 1HB LYS 6 -15.357 5.962 0.666 272 2HB LYS 6 2HB LYS 6 -14.424 6.093 -0.819 273 1HG LYS 6 1HG LYS 6 -15.556 4.120 -1.705 274 2HG LYS 6 2HG LYS 6 -16.491 3.993 -0.214 275 1HD LYS 6 1HD LYS 6 -17.789 5.071 -1.949 276 2HD LYS 6 2HD LYS 6 -17.453 6.204 -0.640 277 1HE LYS 6 1HE LYS 6 -15.632 7.178 -1.938 278 2HE LYS 6 2HE LYS 6 -15.927 6.023 -3.235 279 1HZ LYS 6 1HZ LYS 6 -18.132 7.735 -2.347 280 2HZ LYS 6 2HZ LYS 6 -16.920 8.412 -3.321 281 3HZ LYS 6 3HZ LYS 6 -17.817 7.087 -3.883 282 H LYS 7 H LYS 7 -13.784 5.735 2.635 283 HA LYS 7 HA LYS 7 -11.489 7.334 2.149 284 1HB LYS 7 1HB LYS 7 -13.245 6.817 4.502 285 2HB LYS 7 2HB LYS 7 -11.664 7.527 4.798 286 1HG LYS 7 1HG LYS 7 -13.317 9.262 4.596 287 2HG LYS 7 2HG LYS 7 -12.202 9.341 3.232 288 1HD LYS 7 1HD LYS 7 -13.907 7.993 1.932 289 2HD LYS 7 2HD LYS 7 -15.023 8.293 3.266 290 1HE LYS 7 1HE LYS 7 -13.658 10.391 1.579 291 2HE LYS 7 2HE LYS 7 -15.352 9.912 1.469 292 1HZ LYS 7 1HZ LYS 7 -15.266 10.546 4.014 293 2HZ LYS 7 2HZ LYS 7 -14.002 11.547 3.480 294 3HZ LYS 7 3HZ LYS 7 -15.554 11.708 2.813 295 H ARG 8 H ARG 8 -12.045 4.204 3.575 296 HA ARG 8 HA ARG 8 -9.523 3.863 4.821 297 1HB ARG 8 1HB ARG 8 -11.512 2.408 5.235 298 2HB ARG 8 2HB ARG 8 -11.325 1.746 3.617 299 1HG ARG 8 1HG ARG 8 -10.371 0.233 5.222 300 2HG ARG 8 2HG ARG 8 -9.082 0.935 4.238 301 1HD ARG 8 1HD ARG 8 -8.914 2.689 6.113 302 2HD ARG 8 2HD ARG 8 -9.833 1.526 7.068 303 HE ARG 8 HE ARG 8 -7.878 -0.035 6.259 304 1HH1 ARG 8 1HH1 ARG 8 -7.747 3.264 7.426 305 2HH1 ARG 8 2HH1 ARG 8 -6.107 3.135 7.983 306 1HH2 ARG 8 1HH2 ARG 8 -5.703 -0.208 7.004 307 2HH2 ARG 8 2HH2 ARG 8 -4.950 1.179 7.741 308 H VAL 9 H VAL 9 -10.814 3.088 1.637 309 HA VAL 9 HA VAL 9 -8.576 1.837 0.529 310 HB VAL 9 HB VAL 9 -10.770 3.461 -0.773 311 1HG1 VAL 9 1HG1 VAL 9 -8.384 2.178 -1.961 312 2HG1 VAL 9 2HG1 VAL 9 -9.921 1.951 -2.799 313 3HG1 VAL 9 3HG1 VAL 9 -9.307 3.579 -2.500 314 1HG2 VAL 9 1HG2 VAL 9 -10.409 0.625 -0.026 315 2HG2 VAL 9 2HG2 VAL 9 -11.872 1.609 -0.095 316 3HG2 VAL 9 3HG2 VAL 9 -11.187 0.945 -1.577 317 H GLN 10 H GLN 10 -9.589 5.242 0.413 318 HA GLN 10 HA GLN 10 -7.396 6.173 -1.071 319 1HB GLN 10 1HB GLN 10 -9.136 7.651 0.903 320 2HB GLN 10 2HB GLN 10 -8.030 8.409 -0.234 321 1HG GLN 10 1HG GLN 10 -10.406 6.715 -0.966 322 2HG GLN 10 2HG GLN 10 -10.347 8.475 -1.002 323 1HE2 GLN 10 1HE2 GLN 10 -9.052 8.615 -4.190 324 2HE2 GLN 10 2HE2 GLN 10 -9.849 9.382 -2.857 325 H ALA 11 H ALA 11 -7.858 5.857 2.433 326 HA ALA 11 HA ALA 11 -5.507 7.219 3.205 327 1HB ALA 11 1HB ALA 11 -7.469 6.530 4.672 328 2HB ALA 11 2HB ALA 11 -6.725 4.931 4.731 329 3HB ALA 11 3HB ALA 11 -5.856 6.332 5.357 330 H LEU 12 H LEU 12 -6.176 3.823 2.531 331 HA LEU 12 HA LEU 12 -3.591 2.857 3.137 332 1HB LEU 12 1HB LEU 12 -5.869 1.789 1.507 333 2HB LEU 12 2HB LEU 12 -4.343 0.938 1.606 334 HG LEU 12 HG LEU 12 -5.932 1.684 4.049 335 1HD1 LEU 12 1HD1 LEU 12 -6.197 -0.649 2.206 336 2HD1 LEU 12 2HD1 LEU 12 -6.443 -0.876 3.937 337 3HD1 LEU 12 3HD1 LEU 12 -7.447 0.267 3.047 338 1HD2 LEU 12 1HD2 LEU 12 -3.370 0.500 3.546 339 2HD2 LEU 12 2HD2 LEU 12 -4.121 0.913 5.087 340 3HD2 LEU 12 3HD2 LEU 12 -4.416 -0.664 4.359 341 H LYS 13 H LYS 13 -5.165 3.577 0.020 342 HA LYS 13 HA LYS 13 -2.981 3.019 -1.621 343 1HB LYS 13 1HB LYS 13 -5.417 4.721 -1.897 344 2HB LYS 13 2HB LYS 13 -4.149 4.888 -3.100 345 1HG LYS 13 1HG LYS 13 -6.000 3.296 -3.686 346 2HG LYS 13 2HG LYS 13 -4.371 2.634 -3.791 347 1HD LYS 13 1HD LYS 13 -4.634 1.383 -1.817 348 2HD LYS 13 2HD LYS 13 -6.056 2.300 -1.327 349 1HE LYS 13 1HE LYS 13 -6.715 0.105 -2.101 350 2HE LYS 13 2HE LYS 13 -7.311 1.340 -3.206 351 1HZ LYS 13 1HZ LYS 13 -5.479 0.830 -4.700 352 2HZ LYS 13 2HZ LYS 13 -4.917 -0.371 -3.638 353 3HZ LYS 13 3HZ LYS 13 -6.425 -0.545 -4.397 354 H ALA 14 H ALA 14 -3.740 5.916 0.223 355 HA ALA 14 HA ALA 14 -1.791 7.599 -0.968 356 1HB ALA 14 1HB ALA 14 -3.614 7.721 1.281 357 2HB ALA 14 2HB ALA 14 -2.057 8.453 1.664 358 3HB ALA 14 3HB ALA 14 -2.980 9.023 0.274 359 H ARG 15 H ARG 15 -1.765 5.501 1.895 360 HA ARG 15 HA ARG 15 0.951 6.053 2.588 361 1HB ARG 15 1HB ARG 15 -0.550 5.207 4.285 362 2HB ARG 15 2HB ARG 15 -0.905 3.778 3.328 363 1HG ARG 15 1HG ARG 15 0.564 3.069 5.021 364 2HG ARG 15 2HG ARG 15 1.538 3.172 3.555 365 1HD ARG 15 1HD ARG 15 2.339 5.386 4.279 366 2HD ARG 15 2HD ARG 15 1.415 5.210 5.770 367 HE ARG 15 HE ARG 15 3.248 3.034 5.303 368 1HH1 ARG 15 1HH1 ARG 15 2.888 6.254 6.654 369 2HH1 ARG 15 2HH1 ARG 15 4.304 6.119 7.660 370 1HH2 ARG 15 1HH2 ARG 15 5.084 2.850 6.675 371 2HH2 ARG 15 2HH2 ARG 15 5.525 4.205 7.681 372 H ASN 16 H ASN 16 -0.688 3.625 0.659 373 HA ASN 16 HA ASN 16 1.484 1.904 0.213 374 1HB ASN 16 1HB ASN 16 -1.124 2.443 -1.166 375 2HB ASN 16 2HB ASN 16 0.056 1.396 -1.933 376 1HD2 ASN 16 1HD2 ASN 16 -1.118 -1.322 -0.176 377 2HD2 ASN 16 2HD2 ASN 16 -0.548 -0.631 -1.651 378 H TYR 17 H TYR 17 0.306 4.764 -1.443 379 HA TYR 17 HA TYR 17 1.971 4.693 -3.694 380 1HB TYR 17 1HB TYR 17 0.035 6.197 -3.455 381 2HB TYR 17 2HB TYR 17 0.877 7.083 -2.195 382 HD1 TYR 17 HD1 TYR 17 1.626 5.961 -5.699 383 HD2 TYR 17 HD2 TYR 17 1.753 9.100 -2.826 384 HE1 TYR 17 HE1 TYR 17 2.642 7.451 -7.374 385 HE2 TYR 17 HE2 TYR 17 2.765 10.594 -4.491 386 HH TYR 17 HH TYR 17 3.101 10.872 -6.752 387 H ALA 18 H ALA 18 2.343 6.459 -0.636 388 HA ALA 18 HA ALA 18 4.917 7.459 -1.153 389 1HB ALA 18 1HB ALA 18 3.045 7.744 0.856 390 2HB ALA 18 2HB ALA 18 4.416 6.985 1.664 391 3HB ALA 18 3HB ALA 18 4.636 8.502 0.792 392 H ALA 19 H ALA 19 3.832 4.496 0.448 393 HA ALA 19 HA ALA 19 6.363 3.648 1.350 394 1HB ALA 19 1HB ALA 19 3.712 2.667 1.400 395 2HB ALA 19 2HB ALA 19 4.738 1.389 0.757 396 3HB ALA 19 3HB ALA 19 5.105 2.107 2.324 397 H LYS 20 H LYS 20 4.600 3.056 -1.680 398 HA LYS 20 HA LYS 20 6.397 1.195 -2.784 399 1HB LYS 20 1HB LYS 20 4.463 3.137 -4.032 400 2HB LYS 20 2HB LYS 20 5.489 2.106 -5.020 401 1HG LYS 20 1HG LYS 20 4.482 0.130 -4.154 402 2HG LYS 20 2HG LYS 20 3.631 1.045 -2.909 403 1HD LYS 20 1HD LYS 20 2.351 2.201 -4.664 404 2HD LYS 20 2HD LYS 20 3.172 1.228 -5.886 405 1HE LYS 20 1HE LYS 20 1.616 -0.003 -3.631 406 2HE LYS 20 2HE LYS 20 0.855 0.466 -5.148 407 1HZ LYS 20 1HZ LYS 20 2.494 -0.986 -6.290 408 2HZ LYS 20 2HZ LYS 20 3.012 -1.543 -4.773 409 3HZ LYS 20 3HZ LYS 20 1.418 -1.822 -5.279 410 H GLN 21 H GLN 21 6.422 4.707 -2.682 411 HA GLN 21 HA GLN 21 8.661 4.966 -4.471 412 1HB GLN 21 1HB GLN 21 7.804 7.013 -2.419 413 2HB GLN 21 2HB GLN 21 8.676 7.288 -3.918 414 1HG GLN 21 1HG GLN 21 5.772 6.654 -3.541 415 2HG GLN 21 2HG GLN 21 6.503 8.079 -4.274 416 1HE2 GLN 21 1HE2 GLN 21 5.344 5.093 -6.568 417 2HE2 GLN 21 2HE2 GLN 21 4.839 5.396 -4.936 418 H LYS 22 H LYS 22 8.116 4.838 -1.006 419 HA LYS 22 HA LYS 22 10.701 5.425 -0.114 420 1HB LYS 22 1HB LYS 22 8.257 4.371 1.004 421 2HB LYS 22 2HB LYS 22 9.640 3.489 1.635 422 1HG LYS 22 1HG LYS 22 9.287 6.477 1.713 423 2HG LYS 22 2HG LYS 22 9.022 5.368 3.059 424 1HD LYS 22 1HD LYS 22 11.398 4.651 2.859 425 2HD LYS 22 2HD LYS 22 11.628 5.904 1.638 426 1HE LYS 22 1HE LYS 22 10.757 6.353 4.486 427 2HE LYS 22 2HE LYS 22 12.379 6.627 3.858 428 1HZ LYS 22 1HZ LYS 22 10.304 7.988 2.385 429 2HZ LYS 22 2HZ LYS 22 10.438 8.488 4.000 430 3HZ LYS 22 3HZ LYS 22 11.786 8.571 2.973 431 H VAL 23 H VAL 23 9.196 2.306 -0.906 432 HA VAL 23 HA VAL 23 11.355 0.653 -0.270 433 HB VAL 23 HB VAL 23 9.338 0.257 -2.496 434 1HG1 VAL 23 1HG1 VAL 23 11.118 -1.722 -1.083 435 2HG1 VAL 23 2HG1 VAL 23 9.840 -2.136 -2.224 436 3HG1 VAL 23 3HG1 VAL 23 11.239 -1.210 -2.765 437 1HG2 VAL 23 1HG2 VAL 23 9.243 -0.330 0.443 438 2HG2 VAL 23 2HG2 VAL 23 8.034 0.444 -0.584 439 3HG2 VAL 23 3HG2 VAL 23 8.311 -1.294 -0.705 440 H GLN 24 H GLN 24 10.520 2.199 -3.365 441 HA GLN 24 HA GLN 24 12.777 1.197 -4.755 442 1HB GLN 24 1HB GLN 24 11.089 3.632 -5.362 443 2HB GLN 24 2HB GLN 24 12.205 2.851 -6.477 444 1HG GLN 24 1HG GLN 24 10.856 0.809 -6.375 445 2HG GLN 24 2HG GLN 24 9.729 1.619 -5.290 446 1HE2 GLN 24 1HE2 GLN 24 7.892 3.005 -7.847 447 2HE2 GLN 24 2HE2 GLN 24 8.044 2.557 -6.182 448 H ALA 25 H ALA 25 12.194 4.122 -2.890 449 HA ALA 25 HA ALA 25 14.575 5.474 -3.640 450 1HB ALA 25 1HB ALA 25 12.350 6.011 -1.991 451 2HB ALA 25 2HB ALA 25 13.790 6.201 -0.992 452 3HB ALA 25 3HB ALA 25 13.628 7.120 -2.489 453 H LEU 26 H LEU 26 13.728 3.405 -0.892 454 HA LEU 26 HA LEU 26 16.206 3.543 0.430 455 1HB LEU 26 1HB LEU 26 14.105 1.378 0.394 456 2HB LEU 26 2HB LEU 26 15.482 1.383 1.476 457 HG LEU 26 HG LEU 26 13.384 3.547 1.419 458 1HD1 LEU 26 1HD1 LEU 26 13.526 0.954 2.847 459 2HD1 LEU 26 2HD1 LEU 26 12.951 2.358 3.747 460 3HD1 LEU 26 3HD1 LEU 26 12.125 1.859 2.271 461 1HD2 LEU 26 1HD2 LEU 26 15.811 3.897 2.298 462 2HD2 LEU 26 2HD2 LEU 26 14.435 4.477 3.235 463 3HD2 LEU 26 3HD2 LEU 26 15.237 2.965 3.680 464 H ARG 27 H ARG 27 14.922 1.275 -1.989 465 HA ARG 27 HA ARG 27 17.183 -0.404 -2.037 466 1HB ARG 27 1HB ARG 27 14.885 0.083 -3.896 467 2HB ARG 27 2HB ARG 27 16.237 -0.898 -4.441 468 1HG ARG 27 1HG ARG 27 15.853 -2.533 -2.804 469 2HG ARG 27 2HG ARG 27 14.789 -1.472 -1.880 470 1HD ARG 27 1HD ARG 27 13.064 -1.645 -3.474 471 2HD ARG 27 2HD ARG 27 14.145 -2.341 -4.670 472 HE ARG 27 HE ARG 27 14.092 -4.058 -2.463 473 1HH1 ARG 27 1HH1 ARG 27 11.948 -2.936 -5.003 474 2HH1 ARG 27 2HH1 ARG 27 10.978 -4.374 -4.990 475 1HH2 ARG 27 1HH2 ARG 27 12.828 -5.976 -2.493 476 2HH2 ARG 27 2HH2 ARG 27 11.462 -6.078 -3.566 477 H HIS 28 H HIS 28 16.502 2.634 -3.526 478 HA HIS 28 HA HIS 28 18.611 2.488 -5.473 479 1HB HIS 28 1HB HIS 28 16.563 3.868 -5.780 480 2HB HIS 28 2HB HIS 28 17.076 4.867 -4.422 481 HD1 HIS 28 HD1 HIS 28 18.610 3.791 -7.767 482 HD2 HIS 28 HD2 HIS 28 18.287 7.091 -5.258 483 HE1 HIS 28 HE1 HIS 28 19.797 5.697 -8.935 484 H LYS 29 H LYS 29 18.069 4.040 -2.369 485 HA LYS 29 HA LYS 29 20.570 5.357 -2.241 486 1HB LYS 29 1HB LYS 29 18.595 6.098 -0.993 487 2HB LYS 29 2HB LYS 29 18.640 4.625 -0.036 488 1HG LYS 29 1HG LYS 29 20.772 5.287 0.923 489 2HG LYS 29 2HG LYS 29 20.786 6.742 -0.076 490 1HD LYS 29 1HD LYS 29 18.689 6.068 1.986 491 2HD LYS 29 2HD LYS 29 20.039 7.177 2.233 492 1HE LYS 29 1HE LYS 29 19.208 8.650 0.520 493 2HE LYS 29 2HE LYS 29 17.936 7.505 0.097 494 1HZ LYS 29 1HZ LYS 29 17.376 7.833 2.643 495 2HZ LYS 29 2HZ LYS 29 18.118 9.332 2.368 496 3HZ LYS 29 3HZ LYS 29 16.771 8.874 1.450 497 H CYS 30 H CYS 30 19.391 2.376 -0.689 498 HA CYS 30 HA CYS 30 22.202 1.593 -0.352 499 1HB CYS 30 1HB CYS 30 22.024 1.332 1.883 500 2HB CYS 30 2HB CYS 30 20.763 2.533 1.691 501 H GLY 31 H GLY 31 18.940 0.658 -1.016 502 1HA GLY 31 1HA GLY 31 18.646 -1.958 -0.542 503 2HA GLY 31 2HA GLY 31 18.143 -1.243 -2.062 504 1HN NH2 32 1HN NH2 32 20.231 -0.895 -3.552 505 2HN NH2 32 2HN NH2 32 21.205 -2.316 -3.735 Start of MODEL 15 1 1H ACE 0 1H ACE 0 -18.545 -1.755 -5.863 2 2H ACE 0 2H ACE 0 -17.640 -0.558 -4.931 3 3H ACE 0 3H ACE 0 -19.163 -0.108 -5.707 4 H GLU 1 H GLU 1 -19.142 -3.236 -4.400 5 HA GLU 1 HA GLU 1 -21.093 -2.528 -2.411 6 1HB GLU 1 1HB GLU 1 -21.422 -4.546 -3.699 7 2HB GLU 1 2HB GLU 1 -19.846 -5.162 -3.219 8 1HG GLU 1 1HG GLU 1 -20.584 -5.444 -0.957 9 2HG GLU 1 2HG GLU 1 -22.124 -4.672 -1.321 10 H VAL 2 H VAL 2 -20.948 -3.178 -0.154 11 HA VAL 2 HA VAL 2 -18.753 -2.195 1.208 12 HB VAL 2 HB VAL 2 -20.657 -4.325 2.198 13 1HG1 VAL 2 1HG1 VAL 2 -18.679 -4.118 3.610 14 2HG1 VAL 2 2HG1 VAL 2 -18.937 -2.377 3.728 15 3HG1 VAL 2 3HG1 VAL 2 -20.110 -3.490 4.431 16 1HG2 VAL 2 1HG2 VAL 2 -21.315 -1.818 1.338 17 2HG2 VAL 2 2HG2 VAL 2 -22.233 -2.768 2.505 18 3HG2 VAL 2 3HG2 VAL 2 -21.069 -1.568 3.068 19 H ALA 3 H ALA 3 -19.528 -5.612 0.554 20 HA ALA 3 HA ALA 3 -17.280 -6.747 1.754 21 1HB ALA 3 1HB ALA 3 -19.454 -7.766 0.551 22 2HB ALA 3 2HB ALA 3 -18.251 -8.053 -0.706 23 3HB ALA 3 3HB ALA 3 -18.008 -8.708 0.913 24 H GLN 4 H GLN 4 -17.771 -5.545 -1.522 25 HA GLN 4 HA GLN 4 -15.311 -6.329 -2.633 26 1HB GLN 4 1HB GLN 4 -17.038 -3.938 -3.268 27 2HB GLN 4 2HB GLN 4 -15.741 -4.546 -4.291 28 1HG GLN 4 1HG GLN 4 -18.229 -6.067 -3.541 29 2HG GLN 4 2HG GLN 4 -17.957 -5.238 -5.072 30 1HE2 GLN 4 1HE2 GLN 4 -16.374 -7.925 -6.519 31 2HE2 GLN 4 2HE2 GLN 4 -17.209 -6.417 -6.670 32 H LEU 5 H LEU 5 -16.325 -3.372 -1.010 33 HA LEU 5 HA LEU 5 -13.873 -1.997 -1.258 34 1HB LEU 5 1HB LEU 5 -16.238 -1.725 0.565 35 2HB LEU 5 2HB LEU 5 -14.841 -0.671 0.715 36 HG LEU 5 HG LEU 5 -16.541 -0.945 -1.770 37 1HD1 LEU 5 1HD1 LEU 5 -16.540 1.078 0.453 38 2HD1 LEU 5 2HD1 LEU 5 -17.242 1.390 -1.133 39 3HD1 LEU 5 3HD1 LEU 5 -17.885 0.094 -0.126 40 1HD2 LEU 5 1HD2 LEU 5 -14.083 -0.264 -1.986 41 2HD2 LEU 5 2HD2 LEU 5 -15.288 0.812 -2.695 42 3HD2 LEU 5 3HD2 LEU 5 -14.545 1.215 -1.147 43 H GLU 6 H GLU 6 -15.174 -4.214 1.159 44 HA GLU 6 HA GLU 6 -13.170 -3.846 3.114 45 1HB GLU 6 1HB GLU 6 -14.984 -6.166 2.466 46 2HB GLU 6 2HB GLU 6 -13.809 -6.246 3.771 47 1HG GLU 6 1HG GLU 6 -15.968 -4.160 3.564 48 2HG GLU 6 2HG GLU 6 -16.114 -5.655 4.485 49 H LYS 7 H LYS 7 -13.429 -5.903 0.270 50 HA LYS 7 HA LYS 7 -11.024 -7.367 0.685 51 1HB LYS 7 1HB LYS 7 -12.505 -6.762 -1.889 52 2HB LYS 7 2HB LYS 7 -11.235 -7.964 -1.701 53 1HG LYS 7 1HG LYS 7 -12.584 -9.300 -0.286 54 2HG LYS 7 2HG LYS 7 -13.804 -8.033 -0.147 55 1HD LYS 7 1HD LYS 7 -14.221 -8.241 -2.583 56 2HD LYS 7 2HD LYS 7 -13.084 -9.589 -2.627 57 1HE LYS 7 1HE LYS 7 -14.475 -10.847 -1.089 58 2HE LYS 7 2HE LYS 7 -15.590 -9.489 -0.950 59 1HZ LYS 7 1HZ LYS 7 -15.262 -10.121 -3.666 60 2HZ LYS 7 2HZ LYS 7 -15.610 -11.552 -2.828 61 3HZ LYS 7 3HZ LYS 7 -16.667 -10.228 -2.718 62 H GLU 8 H GLU 8 -11.849 -4.354 -0.886 63 HA GLU 8 HA GLU 8 -9.325 -3.876 -2.102 64 1HB GLU 8 1HB GLU 8 -11.268 -2.740 -2.935 65 2HB GLU 8 2HB GLU 8 -11.637 -2.082 -1.349 66 1HG GLU 8 1HG GLU 8 -10.762 -0.387 -2.804 67 2HG GLU 8 2HG GLU 8 -9.669 -0.672 -1.456 68 H VAL 9 H VAL 9 -10.798 -3.002 0.980 69 HA VAL 9 HA VAL 9 -8.675 -1.372 1.915 70 HB VAL 9 HB VAL 9 -10.830 -2.895 3.398 71 1HG1 VAL 9 1HG1 VAL 9 -8.748 -2.596 4.773 72 2HG1 VAL 9 2HG1 VAL 9 -8.968 -0.855 4.597 73 3HG1 VAL 9 3HG1 VAL 9 -10.191 -1.813 5.425 74 1HG2 VAL 9 1HG2 VAL 9 -10.737 -0.378 2.050 75 2HG2 VAL 9 2HG2 VAL 9 -12.092 -1.146 2.877 76 3HG2 VAL 9 3HG2 VAL 9 -10.992 -0.100 3.773 77 H ALA 10 H ALA 10 -9.489 -4.788 2.286 78 HA ALA 10 HA ALA 10 -7.280 -5.492 3.904 79 1HB ALA 10 1HB ALA 10 -9.454 -6.851 2.573 80 2HB ALA 10 2HB ALA 10 -7.950 -7.762 2.445 81 3HB ALA 10 3HB ALA 10 -8.568 -7.304 4.030 82 H GLN 11 H GLN 11 -7.674 -4.984 0.503 83 HA GLN 11 HA GLN 11 -5.368 -6.390 -0.391 84 1HB GLN 11 1HB GLN 11 -7.332 -5.594 -1.820 85 2HB GLN 11 2HB GLN 11 -6.643 -3.984 -1.706 86 1HG GLN 11 1HG GLN 11 -5.962 -4.909 -3.776 87 2HG GLN 11 2HG GLN 11 -4.551 -4.876 -2.718 88 1HE2 GLN 11 1HE2 GLN 11 -6.019 -8.620 -2.658 89 2HE2 GLN 11 2HE2 GLN 11 -6.844 -7.275 -1.943 90 H ALA 12 H ALA 12 -6.096 -2.993 0.248 91 HA ALA 12 HA ALA 12 -3.477 -2.029 -0.141 92 1HB ALA 12 1HB ALA 12 -5.594 -0.664 -0.101 93 2HB ALA 12 2HB ALA 12 -5.522 -0.772 1.657 94 3HB ALA 12 3HB ALA 12 -4.219 0.018 0.767 95 H GLU 13 H GLU 13 -5.218 -3.211 2.665 96 HA GLU 13 HA GLU 13 -3.333 -2.576 4.646 97 1HB GLU 13 1HB GLU 13 -5.518 -4.612 4.399 98 2HB GLU 13 2HB GLU 13 -4.437 -4.654 5.785 99 1HG GLU 13 1HG GLU 13 -5.972 -2.201 4.988 100 2HG GLU 13 2HG GLU 13 -6.625 -3.430 6.069 101 H ALA 14 H ALA 14 -3.727 -5.431 2.583 102 HA ALA 14 HA ALA 14 -1.671 -6.984 3.713 103 1HB ALA 14 1HB ALA 14 -3.241 -7.028 1.209 104 2HB ALA 14 2HB ALA 14 -1.686 -7.860 1.167 105 3HB ALA 14 3HB ALA 14 -2.900 -8.322 2.358 106 H GLU 15 H GLU 15 -1.705 -4.738 0.960 107 HA GLU 15 HA GLU 15 1.021 -5.004 0.276 108 1HB GLU 15 1HB GLU 15 -0.958 -2.765 -0.122 109 2HB GLU 15 2HB GLU 15 0.705 -2.647 -0.677 110 1HG GLU 15 1HG GLU 15 0.356 -4.614 -2.090 111 2HG GLU 15 2HG GLU 15 -1.318 -4.689 -1.547 112 H ASN 16 H ASN 16 -0.705 -2.664 2.274 113 HA ASN 16 HA ASN 16 1.356 -1.018 3.061 114 1HB ASN 16 1HB ASN 16 -1.148 -0.834 3.537 115 2HB ASN 16 2HB ASN 16 -0.873 -1.914 4.896 116 1HD2 ASN 16 1HD2 ASN 16 -0.352 1.976 5.315 117 2HD2 ASN 16 2HD2 ASN 16 -1.174 1.213 3.990 118 H TYR 17 H TYR 17 0.239 -4.001 4.613 119 HA TYR 17 HA TYR 17 2.017 -4.073 6.767 120 1HB TYR 17 1HB TYR 17 0.049 -5.575 6.472 121 2HB TYR 17 2HB TYR 17 0.904 -6.405 5.183 122 HD1 TYR 17 HD1 TYR 17 3.115 -7.598 5.807 123 HD2 TYR 17 HD2 TYR 17 0.264 -6.288 8.683 124 HE1 TYR 17 HE1 TYR 17 4.064 -9.158 7.450 125 HE2 TYR 17 HE2 TYR 17 1.209 -7.844 10.335 126 HH TYR 17 HH TYR 17 2.621 -10.233 10.005 127 H GLN 18 H GLN 18 2.345 -5.240 3.456 128 HA GLN 18 HA GLN 18 4.910 -6.424 3.810 129 1HB GLN 18 1HB GLN 18 3.497 -5.494 1.307 130 2HB GLN 18 2HB GLN 18 4.971 -6.453 1.328 131 1HG GLN 18 1HG GLN 18 3.833 -8.292 2.353 132 2HG GLN 18 2HG GLN 18 2.375 -7.326 2.567 133 1HE2 GLN 18 1HE2 GLN 18 1.064 -8.248 -0.466 134 2HE2 GLN 18 2HE2 GLN 18 0.859 -7.697 1.161 135 H LEU 19 H LEU 19 3.819 -3.259 2.654 136 HA LEU 19 HA LEU 19 6.328 -2.304 1.796 137 1HB LEU 19 1HB LEU 19 4.164 -0.582 2.984 138 2HB LEU 19 2HB LEU 19 5.374 -0.124 1.807 139 HG LEU 19 HG LEU 19 2.932 -1.832 1.373 140 1HD1 LEU 19 1HD1 LEU 19 2.985 0.762 1.369 141 2HD1 LEU 19 2HD1 LEU 19 3.765 0.562 -0.199 142 3HD1 LEU 19 3HD1 LEU 19 2.150 -0.096 0.075 143 1HD2 LEU 19 1HD2 LEU 19 5.058 -2.673 0.199 144 2HD2 LEU 19 2HD2 LEU 19 3.624 -2.380 -0.784 145 3HD2 LEU 19 3HD2 LEU 19 4.934 -1.201 -0.764 146 H GLU 20 H GLU 20 4.634 -1.827 4.900 147 HA GLU 20 HA GLU 20 6.655 -0.328 6.141 148 1HB GLU 20 1HB GLU 20 4.700 -2.233 7.452 149 2HB GLU 20 2HB GLU 20 5.572 -0.935 8.255 150 1HG GLU 20 1HG GLU 20 3.661 -0.450 5.992 151 2HG GLU 20 2HG GLU 20 3.153 -0.496 7.678 152 H GLN 21 H GLN 21 6.107 -3.810 5.978 153 HA GLN 21 HA GLN 21 8.239 -4.515 7.714 154 1HB GLN 21 1HB GLN 21 6.259 -5.966 7.035 155 2HB GLN 21 2HB GLN 21 7.104 -6.246 5.519 156 1HG GLN 21 1HG GLN 21 8.910 -7.321 6.639 157 2HG GLN 21 2HG GLN 21 8.273 -6.857 8.216 158 1HE2 GLN 21 1HE2 GLN 21 6.316 -9.656 8.553 159 2HE2 GLN 21 2HE2 GLN 21 7.084 -8.265 9.246 160 H GLU 22 H GLU 22 7.951 -4.085 4.229 161 HA GLU 22 HA GLU 22 10.525 -5.032 3.549 162 1HB GLU 22 1HB GLU 22 8.642 -4.742 1.935 163 2HB GLU 22 2HB GLU 22 8.847 -3.001 2.064 164 1HG GLU 22 1HG GLU 22 10.719 -2.983 0.806 165 2HG GLU 22 2HG GLU 22 11.243 -4.571 1.352 166 H VAL 23 H VAL 23 9.246 -1.843 4.389 167 HA VAL 23 HA VAL 23 11.574 -0.346 3.888 168 HB VAL 23 HB VAL 23 9.317 0.080 5.849 169 1HG1 VAL 23 1HG1 VAL 23 11.894 1.471 5.639 170 2HG1 VAL 23 2HG1 VAL 23 10.483 2.530 5.601 171 3HG1 VAL 23 3HG1 VAL 23 10.729 1.434 6.963 172 1HG2 VAL 23 1HG2 VAL 23 9.961 0.945 3.088 173 2HG2 VAL 23 2HG2 VAL 23 8.406 0.531 3.813 174 3HG2 VAL 23 3HG2 VAL 23 9.140 2.104 4.134 175 H ALA 24 H ALA 24 10.426 -2.002 6.804 176 HA ALA 24 HA ALA 24 12.592 -1.305 8.459 177 1HB ALA 24 1HB ALA 24 10.383 -2.283 9.191 178 2HB ALA 24 2HB ALA 24 10.997 -3.851 8.663 179 3HB ALA 24 3HB ALA 24 11.815 -2.973 9.956 180 H GLN 25 H GLN 25 12.013 -3.998 6.268 181 HA GLN 25 HA GLN 25 14.291 -5.519 6.881 182 1HB GLN 25 1HB GLN 25 12.403 -6.402 5.583 183 2HB GLN 25 2HB GLN 25 12.797 -5.311 4.263 184 1HG GLN 25 1HG GLN 25 14.923 -6.442 3.935 185 2HG GLN 25 2HG GLN 25 14.579 -7.513 5.294 186 1HE2 GLN 25 1HE2 GLN 25 13.400 -8.530 1.666 187 2HE2 GLN 25 2HE2 GLN 25 14.606 -7.344 2.047 188 H LEU 26 H LEU 26 13.739 -3.025 4.393 189 HA LEU 26 HA LEU 26 16.290 -3.157 3.234 190 1HB LEU 26 1HB LEU 26 14.516 -0.720 3.460 191 2HB LEU 26 2HB LEU 26 15.859 -0.918 2.349 192 HG LEU 26 HG LEU 26 13.228 -2.392 2.312 193 1HD1 LEU 26 1HD1 LEU 26 14.210 -0.053 1.020 194 2HD1 LEU 26 2HD1 LEU 26 13.969 -1.314 -0.190 195 3HD1 LEU 26 3HD1 LEU 26 12.636 -0.831 0.859 196 1HD2 LEU 26 1HD2 LEU 26 15.469 -3.690 1.783 197 2HD2 LEU 26 2HD2 LEU 26 14.011 -3.920 0.816 198 3HD2 LEU 26 3HD2 LEU 26 15.300 -2.861 0.236 199 H GLU 27 H GLU 27 15.074 -1.139 5.899 200 HA GLU 27 HA GLU 27 17.449 0.281 6.386 201 1HB GLU 27 1HB GLU 27 15.210 -0.565 8.233 202 2HB GLU 27 2HB GLU 27 16.510 0.512 8.725 203 1HG GLU 27 1HG GLU 27 14.722 1.086 6.384 204 2HG GLU 27 2HG GLU 27 14.345 1.595 8.027 205 H HIS 28 H HIS 28 16.244 -2.775 7.674 206 HA HIS 28 HA HIS 28 18.388 -3.290 9.441 207 1HB HIS 28 1HB HIS 28 16.282 -4.382 9.781 208 2HB HIS 28 2HB HIS 28 16.311 -5.078 8.166 209 HD1 HIS 28 HD1 HIS 28 18.898 -5.255 10.994 210 HD2 HIS 28 HD2 HIS 28 16.590 -7.686 8.530 211 HE1 HIS 28 HE1 HIS 28 19.550 -7.641 11.534 212 H GLU 29 H GLU 29 17.774 -4.317 6.088 213 HA GLU 29 HA GLU 29 20.081 -5.973 5.920 214 1HB GLU 29 1HB GLU 29 18.386 -4.706 3.767 215 2HB GLU 29 2HB GLU 29 19.690 -5.842 3.448 216 1HG GLU 29 1HG GLU 29 17.212 -6.407 5.062 217 2HG GLU 29 2HG GLU 29 17.526 -6.944 3.412 218 H CYS 30 H CYS 30 19.530 -2.589 5.542 219 HA CYS 30 HA CYS 30 21.869 -1.971 4.037 220 1HB CYS 30 1HB CYS 30 19.919 -0.432 4.277 221 2HB CYS 30 2HB CYS 30 20.373 -0.179 5.961 222 H GLY 31 H GLY 31 21.101 -1.979 7.502 223 1HA GLY 31 1HA GLY 31 23.764 -2.674 8.224 224 2HA GLY 31 2HA GLY 31 23.458 -0.969 8.522 225 1HN NH2 32 1HN NH2 32 23.706 -3.654 10.116 226 2HN NH2 32 2HN NH2 32 22.476 -3.467 11.321 227 1H ACE 0 1H ACE 0 -18.819 -1.234 8.085 228 2H ACE 0 2H ACE 0 -18.576 -2.304 6.701 229 3H ACE 0 3H ACE 0 -20.052 -2.428 7.664 230 H GLU 1 H GLU 1 -18.891 0.747 7.152 231 HA GLU 1 HA GLU 1 -21.161 1.311 5.421 232 1HB GLU 1 1HB GLU 1 -20.775 2.735 7.379 233 2HB GLU 1 2HB GLU 1 -19.193 3.174 6.754 234 1HG GLU 1 1HG GLU 1 -20.321 4.154 4.768 235 2HG GLU 1 2HG GLU 1 -21.868 3.845 5.554 236 H VAL 2 H VAL 2 -21.028 1.881 3.333 237 HA VAL 2 HA VAL 2 -18.774 1.263 1.797 238 HB VAL 2 HB VAL 2 -21.197 2.943 1.132 239 1HG1 VAL 2 1HG1 VAL 2 -18.929 3.252 -0.240 240 2HG1 VAL 2 2HG1 VAL 2 -19.540 1.804 -1.042 241 3HG1 VAL 2 3HG1 VAL 2 -20.517 3.271 -1.011 242 1HG2 VAL 2 1HG2 VAL 2 -21.326 0.419 1.620 243 2HG2 VAL 2 2HG2 VAL 2 -22.099 1.035 0.158 244 3HG2 VAL 2 3HG2 VAL 2 -20.533 0.231 0.057 245 H GLN 3 H GLN 3 -20.124 4.444 2.654 246 HA GLN 3 HA GLN 3 -18.156 6.056 1.504 247 1HB GLN 3 1HB GLN 3 -20.430 6.445 3.025 248 2HB GLN 3 2HB GLN 3 -19.159 7.016 4.092 249 1HG GLN 3 1HG GLN 3 -19.797 8.007 1.324 250 2HG GLN 3 2HG GLN 3 -20.049 8.854 2.846 251 1HE2 GLN 3 1HE2 GLN 3 -16.900 10.235 2.926 252 2HE2 GLN 3 2HE2 GLN 3 -18.501 10.137 3.571 253 H ALA 4 H ALA 4 -18.343 4.602 4.706 254 HA ALA 4 HA ALA 4 -16.046 5.692 5.858 255 1HB ALA 4 1HB ALA 4 -17.821 3.394 6.357 256 2HB ALA 4 2HB ALA 4 -16.207 3.277 7.055 257 3HB ALA 4 3HB ALA 4 -17.249 4.644 7.460 258 H LEU 5 H LEU 5 -16.488 2.672 4.046 259 HA LEU 5 HA LEU 5 -13.804 1.812 4.287 260 1HB LEU 5 1HB LEU 5 -15.979 1.069 2.338 261 2HB LEU 5 2HB LEU 5 -14.418 0.271 2.398 262 HG LEU 5 HG LEU 5 -16.393 0.371 4.679 263 1HD1 LEU 5 1HD1 LEU 5 -15.797 -1.736 2.621 264 2HD1 LEU 5 2HD1 LEU 5 -16.579 -2.095 4.162 265 3HD1 LEU 5 3HD1 LEU 5 -17.349 -0.998 3.017 266 1HD2 LEU 5 1HD2 LEU 5 -13.602 -0.378 4.482 267 2HD2 LEU 5 2HD2 LEU 5 -14.619 -0.174 5.909 268 3HD2 LEU 5 3HD2 LEU 5 -14.606 -1.713 5.046 269 H LYS 6 H LYS 6 -15.470 3.808 1.907 270 HA LYS 6 HA LYS 6 -13.464 3.764 -0.074 271 1HB LYS 6 1HB LYS 6 -15.528 5.864 0.626 272 2HB LYS 6 2HB LYS 6 -14.484 5.964 -0.790 273 1HG LYS 6 1HG LYS 6 -15.448 4.017 -1.741 274 2HG LYS 6 2HG LYS 6 -16.312 3.638 -0.251 275 1HD LYS 6 1HD LYS 6 -17.844 4.573 -1.859 276 2HD LYS 6 2HD LYS 6 -17.626 5.709 -0.528 277 1HE LYS 6 1HE LYS 6 -16.070 7.011 -1.872 278 2HE LYS 6 2HE LYS 6 -16.224 5.853 -3.196 279 1HZ LYS 6 1HZ LYS 6 -18.498 7.418 -2.092 280 2HZ LYS 6 2HZ LYS 6 -17.592 7.894 -3.449 281 3HZ LYS 6 3HZ LYS 6 -18.492 6.457 -3.489 282 H LYS 7 H LYS 7 -13.963 5.815 2.764 283 HA LYS 7 HA LYS 7 -11.710 7.486 2.241 284 1HB LYS 7 1HB LYS 7 -13.582 7.102 4.510 285 2HB LYS 7 2HB LYS 7 -11.998 7.761 4.903 286 1HG LYS 7 1HG LYS 7 -13.552 9.554 4.530 287 2HG LYS 7 2HG LYS 7 -12.351 9.536 3.238 288 1HD LYS 7 1HD LYS 7 -14.089 8.117 1.955 289 2HD LYS 7 2HD LYS 7 -15.236 8.730 3.148 290 1HE LYS 7 1HE LYS 7 -15.317 10.164 1.229 291 2HE LYS 7 2HE LYS 7 -14.537 11.043 2.545 292 1HZ LYS 7 1HZ LYS 7 -13.142 9.683 0.305 293 2HZ LYS 7 2HZ LYS 7 -13.375 11.358 0.454 294 3HZ LYS 7 3HZ LYS 7 -12.388 10.539 1.562 295 H ARG 8 H ARG 8 -12.237 4.454 3.858 296 HA ARG 8 HA ARG 8 -9.756 4.272 5.212 297 1HB ARG 8 1HB ARG 8 -11.708 2.802 5.687 298 2HB ARG 8 2HB ARG 8 -11.478 2.031 4.122 299 1HG ARG 8 1HG ARG 8 -10.533 0.645 5.837 300 2HG ARG 8 2HG ARG 8 -9.229 1.310 4.850 301 1HD ARG 8 1HD ARG 8 -8.986 3.115 6.581 302 2HD ARG 8 2HD ARG 8 -10.115 2.202 7.576 303 HE ARG 8 HE ARG 8 -8.127 0.424 6.914 304 1HH1 ARG 8 1HH1 ARG 8 -8.309 3.520 8.537 305 2HH1 ARG 8 2HH1 ARG 8 -6.959 3.198 9.584 306 1HH2 ARG 8 1HH2 ARG 8 -6.311 0.011 8.243 307 2HH2 ARG 8 2HH2 ARG 8 -5.801 1.222 9.386 308 H VAL 9 H VAL 9 -10.892 3.269 2.029 309 HA VAL 9 HA VAL 9 -8.562 2.007 1.112 310 HB VAL 9 HB VAL 9 -10.709 3.485 -0.423 311 1HG1 VAL 9 1HG1 VAL 9 -8.353 3.102 -1.525 312 2HG1 VAL 9 2HG1 VAL 9 -8.953 1.453 -1.707 313 3HG1 VAL 9 3HG1 VAL 9 -9.839 2.798 -2.425 314 1HG2 VAL 9 1HG2 VAL 9 -10.278 0.616 0.336 315 2HG2 VAL 9 2HG2 VAL 9 -11.693 1.633 0.613 316 3HG2 VAL 9 3HG2 VAL 9 -11.314 1.074 -1.017 317 H GLN 10 H GLN 10 -9.650 5.380 0.803 318 HA GLN 10 HA GLN 10 -7.379 6.292 -0.605 319 1HB GLN 10 1HB GLN 10 -9.271 7.838 1.174 320 2HB GLN 10 2HB GLN 10 -8.138 8.543 0.027 321 1HG GLN 10 1HG GLN 10 -10.513 6.810 -0.605 322 2HG GLN 10 2HG GLN 10 -10.332 8.531 -0.928 323 1HE2 GLN 10 1HE2 GLN 10 -9.381 6.019 -3.758 324 2HE2 GLN 10 2HE2 GLN 10 -10.489 5.768 -2.457 325 H ALA 11 H ALA 11 -8.082 6.006 2.841 326 HA ALA 11 HA ALA 11 -5.882 7.522 3.772 327 1HB ALA 11 1HB ALA 11 -7.912 6.754 5.110 328 2HB ALA 11 2HB ALA 11 -7.097 5.195 5.243 329 3HB ALA 11 3HB ALA 11 -6.345 6.642 5.914 330 H LEU 12 H LEU 12 -6.345 4.083 3.147 331 HA LEU 12 HA LEU 12 -3.756 3.269 3.913 332 1HB LEU 12 1HB LEU 12 -5.849 2.045 2.141 333 2HB LEU 12 2HB LEU 12 -4.298 1.279 2.389 334 HG LEU 12 HG LEU 12 -6.060 2.010 4.708 335 1HD1 LEU 12 1HD1 LEU 12 -6.820 0.230 2.718 336 2HD1 LEU 12 2HD1 LEU 12 -6.103 -0.792 3.965 337 3HD1 LEU 12 3HD1 LEU 12 -7.438 0.286 4.369 338 1HD2 LEU 12 1HD2 LEU 12 -3.487 1.221 4.628 339 2HD2 LEU 12 2HD2 LEU 12 -4.585 0.827 5.951 340 3HD2 LEU 12 3HD2 LEU 12 -4.290 -0.350 4.673 341 H LYS 13 H LYS 13 -5.180 4.100 0.766 342 HA LYS 13 HA LYS 13 -2.952 3.608 -0.840 343 1HB LYS 13 1HB LYS 13 -5.419 5.201 -1.050 344 2HB LYS 13 2HB LYS 13 -4.096 5.785 -2.050 345 1HG LYS 13 1HG LYS 13 -5.601 4.220 -3.227 346 2HG LYS 13 2HG LYS 13 -3.931 3.663 -3.167 347 1HD LYS 13 1HD LYS 13 -4.480 2.161 -1.331 348 2HD LYS 13 2HD LYS 13 -6.147 2.746 -1.337 349 1HE LYS 13 1HE LYS 13 -6.468 1.894 -3.585 350 2HE LYS 13 2HE LYS 13 -4.782 1.381 -3.655 351 1HZ LYS 13 1HZ LYS 13 -6.195 0.318 -1.398 352 2HZ LYS 13 2HZ LYS 13 -6.882 -0.146 -2.876 353 3HZ LYS 13 3HZ LYS 13 -5.249 -0.483 -2.554 354 H ALA 14 H ALA 14 -3.798 6.486 1.040 355 HA ALA 14 HA ALA 14 -1.712 8.131 0.099 356 1HB ALA 14 1HB ALA 14 -3.588 8.169 2.369 357 2HB ALA 14 2HB ALA 14 -2.094 9.079 2.591 358 3HB ALA 14 3HB ALA 14 -3.154 9.443 1.229 359 H ARG 15 H ARG 15 -1.934 5.957 2.891 360 HA ARG 15 HA ARG 15 0.731 6.459 3.804 361 1HB ARG 15 1HB ARG 15 -0.971 5.597 5.323 362 2HB ARG 15 2HB ARG 15 -1.148 4.151 4.340 363 1HG ARG 15 1HG ARG 15 0.146 3.549 6.220 364 2HG ARG 15 2HG ARG 15 1.252 3.627 4.850 365 1HD ARG 15 1HD ARG 15 1.844 5.954 5.588 366 2HD ARG 15 2HD ARG 15 0.898 5.657 7.049 367 HE ARG 15 HE ARG 15 2.810 3.591 6.641 368 1HH1 ARG 15 1HH1 ARG 15 2.484 6.890 7.812 369 2HH1 ARG 15 2HH1 ARG 15 3.937 6.812 8.773 370 1HH2 ARG 15 1HH2 ARG 15 4.678 3.491 7.891 371 2HH2 ARG 15 2HH2 ARG 15 5.193 4.875 8.810 372 H ASN 16 H ASN 16 -0.777 4.046 1.749 373 HA ASN 16 HA ASN 16 1.400 2.316 1.408 374 1HB ASN 16 1HB ASN 16 -1.126 2.898 -0.082 375 2HB ASN 16 2HB ASN 16 0.092 1.907 -0.863 376 1HD2 ASN 16 1HD2 ASN 16 -1.138 -0.916 0.698 377 2HD2 ASN 16 2HD2 ASN 16 -0.521 -0.147 -0.718 378 H TYR 17 H TYR 17 0.309 5.135 -0.438 379 HA TYR 17 HA TYR 17 2.206 5.025 -2.497 380 1HB TYR 17 1HB TYR 17 0.137 6.532 -2.278 381 2HB TYR 17 2HB TYR 17 1.143 7.580 -1.287 382 HD1 TYR 17 HD1 TYR 17 3.052 5.985 -3.831 383 HD2 TYR 17 HD2 TYR 17 0.401 9.239 -3.133 384 HE1 TYR 17 HE1 TYR 17 3.888 7.093 -5.859 385 HE2 TYR 17 HE2 TYR 17 1.229 10.353 -5.162 386 HH TYR 17 HH TYR 17 3.825 9.979 -6.535 387 H ALA 18 H ALA 18 2.269 6.665 0.648 388 HA ALA 18 HA ALA 18 4.824 7.831 0.369 389 1HB ALA 18 1HB ALA 18 3.194 8.562 2.051 390 2HB ALA 18 2HB ALA 18 3.390 7.028 2.901 391 3HB ALA 18 3HB ALA 18 4.745 8.150 2.781 392 H ALA 19 H ALA 19 3.756 4.762 1.785 393 HA ALA 19 HA ALA 19 6.278 3.932 2.726 394 1HB ALA 19 1HB ALA 19 3.742 2.993 2.952 395 2HB ALA 19 2HB ALA 19 4.459 1.798 1.870 396 3HB ALA 19 3HB ALA 19 5.186 2.111 3.446 397 H LYS 20 H LYS 20 4.595 3.356 -0.356 398 HA LYS 20 HA LYS 20 6.468 1.586 -1.475 399 1HB LYS 20 1HB LYS 20 4.567 3.552 -2.759 400 2HB LYS 20 2HB LYS 20 5.574 2.456 -3.695 401 1HG LYS 20 1HG LYS 20 4.451 0.557 -2.884 402 2HG LYS 20 2HG LYS 20 3.683 1.469 -1.582 403 1HD LYS 20 1HD LYS 20 2.445 2.764 -3.308 404 2HD LYS 20 2HD LYS 20 3.128 1.699 -4.537 405 1HE LYS 20 1HE LYS 20 1.602 0.611 -2.198 406 2HE LYS 20 2HE LYS 20 0.772 1.186 -3.643 407 1HZ LYS 20 1HZ LYS 20 2.877 -0.915 -3.642 408 2HZ LYS 20 2HZ LYS 20 1.205 -1.228 -3.646 409 3HZ LYS 20 3HZ LYS 20 1.927 -0.425 -4.960 410 H GLN 21 H GLN 21 6.309 5.107 -1.419 411 HA GLN 21 HA GLN 21 8.550 5.568 -3.101 412 1HB GLN 21 1HB GLN 21 7.297 7.289 -0.952 413 2HB GLN 21 2HB GLN 21 8.547 7.844 -2.054 414 1HG GLN 21 1HG GLN 21 7.091 7.548 -3.942 415 2HG GLN 21 2HG GLN 21 5.857 6.816 -2.920 416 1HE2 GLN 21 1HE2 GLN 21 4.361 9.824 -2.172 417 2HE2 GLN 21 2HE2 GLN 21 4.300 8.095 -2.287 418 H LYS 22 H LYS 22 8.114 5.238 0.389 419 HA LYS 22 HA LYS 22 10.752 5.795 1.169 420 1HB LYS 22 1HB LYS 22 8.479 4.271 2.388 421 2HB LYS 22 2HB LYS 22 10.073 4.156 3.120 422 1HG LYS 22 1HG LYS 22 9.323 6.902 2.568 423 2HG LYS 22 2HG LYS 22 8.166 6.084 3.621 424 1HD LYS 22 1HD LYS 22 9.839 7.125 4.987 425 2HD LYS 22 2HD LYS 22 10.063 5.379 5.061 426 1HE LYS 22 1HE LYS 22 12.219 6.329 4.845 427 2HE LYS 22 2HE LYS 22 11.817 5.643 3.274 428 1HZ LYS 22 1HZ LYS 22 11.146 7.912 2.573 429 2HZ LYS 22 2HZ LYS 22 11.727 8.508 4.051 430 3HZ LYS 22 3HZ LYS 22 12.795 7.777 2.957 431 H VAL 23 H VAL 23 9.167 2.774 0.215 432 HA VAL 23 HA VAL 23 11.308 1.026 0.711 433 HB VAL 23 HB VAL 23 9.175 0.839 -1.437 434 1HG1 VAL 23 1HG1 VAL 23 11.493 -0.606 -1.345 435 2HG1 VAL 23 2HG1 VAL 23 10.375 -1.639 -0.454 436 3HG1 VAL 23 3HG1 VAL 23 9.990 -1.138 -2.100 437 1HG2 VAL 23 1HG2 VAL 23 9.175 0.304 1.438 438 2HG2 VAL 23 2HG2 VAL 23 7.824 0.493 0.319 439 3HG2 VAL 23 3HG2 VAL 23 8.629 -1.068 0.473 440 H GLN 24 H GLN 24 10.367 2.698 -2.294 441 HA GLN 24 HA GLN 24 12.563 1.830 -3.818 442 1HB GLN 24 1HB GLN 24 10.829 4.285 -4.088 443 2HB GLN 24 2HB GLN 24 12.039 3.812 -5.274 444 1HG GLN 24 1HG GLN 24 9.628 2.201 -4.466 445 2HG GLN 24 2HG GLN 24 9.817 3.126 -5.956 446 1HE2 GLN 24 1HE2 GLN 24 11.548 0.647 -7.639 447 2HE2 GLN 24 2HE2 GLN 24 10.859 2.240 -7.640 448 H ALA 25 H ALA 25 12.120 4.636 -1.733 449 HA ALA 25 HA ALA 25 14.475 6.013 -2.434 450 1HB ALA 25 1HB ALA 25 12.346 6.500 -0.775 451 2HB ALA 25 2HB ALA 25 13.682 6.305 0.359 452 3HB ALA 25 3HB ALA 25 13.783 7.511 -0.925 453 H LEU 26 H LEU 26 13.804 3.722 0.193 454 HA LEU 26 HA LEU 26 16.388 3.718 1.327 455 1HB LEU 26 1HB LEU 26 14.318 1.516 1.248 456 2HB LEU 26 2HB LEU 26 15.728 1.529 2.284 457 HG LEU 26 HG LEU 26 13.553 3.608 2.425 458 1HD1 LEU 26 1HD1 LEU 26 12.759 1.280 2.892 459 2HD1 LEU 26 2HD1 LEU 26 13.924 1.222 4.216 460 3HD1 LEU 26 3HD1 LEU 26 12.616 2.404 4.245 461 1HD2 LEU 26 1HD2 LEU 26 16.073 3.059 3.867 462 2HD2 LEU 26 2HD2 LEU 26 15.245 4.587 3.574 463 3HD2 LEU 26 3HD2 LEU 26 14.684 3.509 4.855 464 H ARG 27 H ARG 27 14.864 1.744 -1.157 465 HA ARG 27 HA ARG 27 16.973 -0.074 -1.543 466 1HB ARG 27 1HB ARG 27 14.473 -0.090 -2.286 467 2HB ARG 27 2HB ARG 27 15.073 0.744 -3.710 468 1HG ARG 27 1HG ARG 27 16.140 -1.092 -4.512 469 2HG ARG 27 2HG ARG 27 16.421 -1.770 -2.905 470 1HD ARG 27 1HD ARG 27 14.165 -2.464 -2.706 471 2HD ARG 27 2HD ARG 27 13.685 -1.544 -4.126 472 HE ARG 27 HE ARG 27 14.792 -4.180 -4.053 473 1HH1 ARG 27 1HH1 ARG 27 14.574 -1.297 -6.047 474 2HH1 ARG 27 2HH1 ARG 27 14.862 -2.156 -7.524 475 1HH2 ARG 27 1HH2 ARG 27 15.143 -5.294 -5.982 476 2HH2 ARG 27 2HH2 ARG 27 15.185 -4.436 -7.495 477 H HIS 28 H HIS 28 16.328 3.108 -2.807 478 HA HIS 28 HA HIS 28 18.339 2.979 -4.868 479 1HB HIS 28 1HB HIS 28 16.256 4.385 -5.000 480 2HB HIS 28 2HB HIS 28 16.922 5.391 -3.722 481 HD1 HIS 28 HD1 HIS 28 16.399 7.065 -5.981 482 HD2 HIS 28 HD2 HIS 28 19.826 4.712 -5.909 483 HE1 HIS 28 HE1 HIS 28 18.027 8.123 -7.601 484 H LYS 29 H LYS 29 17.954 4.608 -1.749 485 HA LYS 29 HA LYS 29 20.462 5.870 -1.709 486 1HB LYS 29 1HB LYS 29 18.508 6.474 -0.279 487 2HB LYS 29 2HB LYS 29 18.787 5.012 0.656 488 1HG LYS 29 1HG LYS 29 20.988 5.837 1.302 489 2HG LYS 29 2HG LYS 29 20.712 7.307 0.362 490 1HD LYS 29 1HD LYS 29 18.753 7.805 1.784 491 2HD LYS 29 2HD LYS 29 19.121 6.377 2.755 492 1HE LYS 29 1HE LYS 29 19.998 8.350 3.838 493 2HE LYS 29 2HE LYS 29 21.323 7.327 3.289 494 1HZ LYS 29 1HZ LYS 29 20.741 9.094 1.220 495 2HZ LYS 29 2HZ LYS 29 20.784 10.015 2.637 496 3HZ LYS 29 3HZ LYS 29 22.122 9.070 2.206 497 H CYS 30 H CYS 30 19.390 2.781 -0.329 498 HA CYS 30 HA CYS 30 22.232 2.063 -0.014 499 1HB CYS 30 1HB CYS 30 21.080 2.607 2.158 500 2HB CYS 30 2HB CYS 30 20.017 1.241 1.865 501 H GLY 31 H GLY 31 19.021 0.503 0.202 502 1HA GLY 31 1HA GLY 31 18.494 -1.013 -1.723 503 2HA GLY 31 2HA GLY 31 20.115 -1.654 -1.487 504 1HN NH2 32 1HN NH2 32 20.062 -1.582 1.351 505 2HN NH2 32 2HN NH2 32 18.966 -2.813 1.896 Start of MODEL 16 1 1H ACE 0 1H ACE 0 -18.620 2.037 -5.137 2 2H ACE 0 2H ACE 0 -19.846 1.594 -6.329 3 3H ACE 0 3H ACE 0 -18.315 0.713 -6.266 4 H GLU 1 H GLU 1 -19.385 -1.276 -5.966 5 HA GLU 1 HA GLU 1 -21.222 -1.720 -3.821 6 1HB GLU 1 1HB GLU 1 -21.167 -3.116 -5.861 7 2HB GLU 1 2HB GLU 1 -19.579 -3.712 -5.397 8 1HG GLU 1 1HG GLU 1 -20.571 -4.643 -3.342 9 2HG GLU 1 2HG GLU 1 -22.156 -4.130 -3.911 10 H VAL 2 H VAL 2 -20.858 -2.973 -1.907 11 HA VAL 2 HA VAL 2 -18.606 -2.263 -0.429 12 HB VAL 2 HB VAL 2 -20.335 -4.689 0.075 13 1HG1 VAL 2 1HG1 VAL 2 -18.632 -3.007 1.910 14 2HG1 VAL 2 2HG1 VAL 2 -19.722 -4.290 2.437 15 3HG1 VAL 2 3HG1 VAL 2 -18.330 -4.676 1.427 16 1HG2 VAL 2 1HG2 VAL 2 -20.817 -1.788 0.512 17 2HG2 VAL 2 2HG2 VAL 2 -21.944 -3.062 0.046 18 3HG2 VAL 2 3HG2 VAL 2 -21.404 -2.932 1.719 19 H ALA 3 H ALA 3 -19.375 -5.378 -1.991 20 HA ALA 3 HA ALA 3 -17.017 -6.721 -1.304 21 1HB ALA 3 1HB ALA 3 -19.232 -7.538 -2.443 22 2HB ALA 3 2HB ALA 3 -18.317 -7.263 -3.926 23 3HB ALA 3 3HB ALA 3 -17.712 -8.391 -2.713 24 H GLN 4 H GLN 4 -17.752 -4.624 -4.046 25 HA GLN 4 HA GLN 4 -15.364 -5.055 -5.503 26 1HB GLN 4 1HB GLN 4 -17.100 -2.591 -5.354 27 2HB GLN 4 2HB GLN 4 -15.890 -2.905 -6.590 28 1HG GLN 4 1HG GLN 4 -18.355 -4.565 -6.111 29 2HG GLN 4 2HG GLN 4 -18.176 -3.345 -7.370 30 1HE2 GLN 4 1HE2 GLN 4 -16.747 -5.532 -9.613 31 2HE2 GLN 4 2HE2 GLN 4 -17.505 -4.006 -9.276 32 H LEU 5 H LEU 5 -16.286 -2.747 -3.022 33 HA LEU 5 HA LEU 5 -13.824 -1.325 -3.060 34 1HB LEU 5 1HB LEU 5 -16.097 -1.487 -1.102 35 2HB LEU 5 2HB LEU 5 -14.692 -0.465 -0.832 36 HG LEU 5 HG LEU 5 -16.566 -0.253 -3.191 37 1HD1 LEU 5 1HD1 LEU 5 -17.348 0.382 -0.788 38 2HD1 LEU 5 2HD1 LEU 5 -16.325 1.798 -1.049 39 3HD1 LEU 5 3HD1 LEU 5 -17.663 1.463 -2.148 40 1HD2 LEU 5 1HD2 LEU 5 -14.132 1.292 -2.346 41 2HD2 LEU 5 2HD2 LEU 5 -14.494 0.564 -3.912 42 3HD2 LEU 5 3HD2 LEU 5 -15.371 1.999 -3.386 43 H GLU 6 H GLU 6 -15.098 -4.061 -1.291 44 HA GLU 6 HA GLU 6 -13.037 -4.250 0.646 45 1HB GLU 6 1HB GLU 6 -15.060 -6.171 -0.467 46 2HB GLU 6 2HB GLU 6 -13.791 -6.753 0.600 47 1HG GLU 6 1HG GLU 6 -15.551 -4.466 1.393 48 2HG GLU 6 2HG GLU 6 -16.065 -6.140 1.607 49 H LYS 7 H LYS 7 -13.446 -5.604 -2.612 50 HA LYS 7 HA LYS 7 -11.002 -7.085 -2.488 51 1HB LYS 7 1HB LYS 7 -11.382 -7.702 -4.730 52 2HB LYS 7 2HB LYS 7 -12.971 -7.639 -3.973 53 1HG LYS 7 1HG LYS 7 -13.566 -5.722 -5.072 54 2HG LYS 7 2HG LYS 7 -11.883 -5.267 -5.335 55 1HD LYS 7 1HD LYS 7 -12.933 -5.957 -7.432 56 2HD LYS 7 2HD LYS 7 -11.655 -7.082 -6.968 57 1HE LYS 7 1HE LYS 7 -13.360 -8.587 -6.011 58 2HE LYS 7 2HE LYS 7 -14.619 -7.482 -6.561 59 1HZ LYS 7 1HZ LYS 7 -13.064 -7.974 -8.776 60 2HZ LYS 7 2HZ LYS 7 -13.217 -9.481 -8.013 61 3HZ LYS 7 3HZ LYS 7 -14.605 -8.611 -8.455 62 H GLU 8 H GLU 8 -11.851 -3.866 -3.070 63 HA GLU 8 HA GLU 8 -9.490 -3.139 -4.572 64 1HB GLU 8 1HB GLU 8 -11.600 -1.902 -4.864 65 2HB GLU 8 2HB GLU 8 -11.607 -1.484 -3.157 66 1HG GLU 8 1HG GLU 8 -10.854 0.440 -4.165 67 2HG GLU 8 2HG GLU 8 -9.361 -0.338 -3.649 68 H VAL 9 H VAL 9 -10.758 -2.780 -1.286 69 HA VAL 9 HA VAL 9 -8.533 -1.444 -0.187 70 HB VAL 9 HB VAL 9 -10.646 -3.182 1.116 71 1HG1 VAL 9 1HG1 VAL 9 -8.158 -2.345 2.207 72 2HG1 VAL 9 2HG1 VAL 9 -9.438 -1.404 2.977 73 3HG1 VAL 9 3HG1 VAL 9 -9.490 -3.165 3.018 74 1HG2 VAL 9 1HG2 VAL 9 -10.325 -0.259 0.618 75 2HG2 VAL 9 2HG2 VAL 9 -11.754 -1.281 0.449 76 3HG2 VAL 9 3HG2 VAL 9 -11.195 -0.793 2.051 77 H ALA 10 H ALA 10 -9.436 -4.856 -0.406 78 HA ALA 10 HA ALA 10 -7.188 -5.896 0.949 79 1HB ALA 10 1HB ALA 10 -9.489 -6.965 -0.008 80 2HB ALA 10 2HB ALA 10 -8.319 -7.575 -1.178 81 3HB ALA 10 3HB ALA 10 -8.102 -7.910 0.541 82 H GLN 11 H GLN 11 -7.671 -4.759 -2.301 83 HA GLN 11 HA GLN 11 -5.405 -6.026 -3.480 84 1HB GLN 11 1HB GLN 11 -7.438 -4.926 -4.666 85 2HB GLN 11 2HB GLN 11 -6.584 -3.414 -4.405 86 1HG GLN 11 1HG GLN 11 -6.205 -4.384 -6.646 87 2HG GLN 11 2HG GLN 11 -4.725 -4.136 -5.716 88 1HE2 GLN 11 1HE2 GLN 11 -3.719 -7.418 -6.042 89 2HE2 GLN 11 2HE2 GLN 11 -3.339 -5.750 -5.787 90 H ALA 12 H ALA 12 -6.064 -2.815 -2.184 91 HA ALA 12 HA ALA 12 -3.430 -1.823 -2.529 92 1HB ALA 12 1HB ALA 12 -5.664 -0.555 -2.150 93 2HB ALA 12 2HB ALA 12 -5.257 -0.744 -0.444 94 3HB ALA 12 3HB ALA 12 -4.155 0.111 -1.525 95 H GLU 13 H GLU 13 -5.160 -3.210 0.233 96 HA GLU 13 HA GLU 13 -3.180 -2.900 2.174 97 1HB GLU 13 1HB GLU 13 -5.395 -4.899 1.802 98 2HB GLU 13 2HB GLU 13 -4.307 -5.003 3.174 99 1HG GLU 13 1HG GLU 13 -5.690 -2.430 2.612 100 2HG GLU 13 2HG GLU 13 -6.592 -3.752 3.349 101 H ALA 14 H ALA 14 -3.645 -5.430 -0.248 102 HA ALA 14 HA ALA 14 -1.709 -7.239 0.675 103 1HB ALA 14 1HB ALA 14 -3.457 -7.592 -1.146 104 2HB ALA 14 2HB ALA 14 -2.324 -6.793 -2.238 105 3HB ALA 14 3HB ALA 14 -1.862 -8.288 -1.425 106 H GLU 15 H GLU 15 -1.444 -4.656 -1.772 107 HA GLU 15 HA GLU 15 1.332 -4.956 -2.198 108 1HB GLU 15 1HB GLU 15 -0.475 -2.571 -2.568 109 2HB GLU 15 2HB GLU 15 1.216 -2.580 -3.032 110 1HG GLU 15 1HG GLU 15 0.732 -4.467 -4.556 111 2HG GLU 15 2HG GLU 15 -0.972 -4.288 -4.150 112 H ASN 16 H ASN 16 -0.525 -2.633 -0.276 113 HA ASN 16 HA ASN 16 1.470 -1.123 0.823 114 1HB ASN 16 1HB ASN 16 -1.056 -0.888 1.078 115 2HB ASN 16 2HB ASN 16 -0.940 -2.051 2.393 116 1HD2 ASN 16 1HD2 ASN 16 -0.250 1.805 3.063 117 2HD2 ASN 16 2HD2 ASN 16 -0.980 1.154 1.625 118 H TYR 17 H TYR 17 0.161 -4.144 2.112 119 HA TYR 17 HA TYR 17 1.681 -4.343 4.435 120 1HB TYR 17 1HB TYR 17 -0.287 -5.791 3.550 121 2HB TYR 17 2HB TYR 17 0.965 -6.734 2.753 122 HD1 TYR 17 HD1 TYR 17 2.312 -5.472 5.725 123 HD2 TYR 17 HD2 TYR 17 -0.344 -8.461 4.280 124 HE1 TYR 17 HE1 TYR 17 2.647 -6.758 7.792 125 HE2 TYR 17 HE2 TYR 17 -0.023 -9.752 6.344 126 HH TYR 17 HH TYR 17 1.711 -8.457 9.086 127 H GLN 18 H GLN 18 2.406 -5.368 1.134 128 HA GLN 18 HA GLN 18 4.927 -6.552 1.821 129 1HB GLN 18 1HB GLN 18 3.741 -5.776 -0.846 130 2HB GLN 18 2HB GLN 18 5.255 -6.649 -0.651 131 1HG GLN 18 1HG GLN 18 4.050 -8.462 0.466 132 2HG GLN 18 2HG GLN 18 2.538 -7.589 0.234 133 1HE2 GLN 18 1HE2 GLN 18 3.859 -10.014 -2.589 134 2HE2 GLN 18 2HE2 GLN 18 4.409 -9.986 -0.950 135 H LEU 19 H LEU 19 3.880 -3.455 0.485 136 HA LEU 19 HA LEU 19 6.367 -2.425 -0.249 137 1HB LEU 19 1HB LEU 19 4.102 -0.822 0.936 138 2HB LEU 19 2HB LEU 19 5.371 -0.232 -0.114 139 HG LEU 19 HG LEU 19 3.094 -2.054 -0.868 140 1HD1 LEU 19 1HD1 LEU 19 2.804 0.486 -0.596 141 2HD1 LEU 19 2HD1 LEU 19 3.760 0.601 -2.073 142 3HD1 LEU 19 3HD1 LEU 19 2.231 -0.277 -2.079 143 1HD2 LEU 19 1HD2 LEU 19 5.572 -2.226 -1.961 144 2HD2 LEU 19 2HD2 LEU 19 4.069 -2.604 -2.803 145 3HD2 LEU 19 3HD2 LEU 19 4.812 -1.016 -2.994 146 H GLU 20 H GLU 20 4.634 -2.171 2.841 147 HA GLU 20 HA GLU 20 6.578 -0.645 4.179 148 1HB GLU 20 1HB GLU 20 4.574 -2.616 5.300 149 2HB GLU 20 2HB GLU 20 5.486 -1.456 6.256 150 1HG GLU 20 1HG GLU 20 3.539 -0.745 4.070 151 2HG GLU 20 2HG GLU 20 3.180 -0.732 5.797 152 H GLN 21 H GLN 21 6.152 -4.156 3.901 153 HA GLN 21 HA GLN 21 8.229 -4.873 5.671 154 1HB GLN 21 1HB GLN 21 6.989 -6.344 3.351 155 2HB GLN 21 2HB GLN 21 8.209 -7.057 4.396 156 1HG GLN 21 1HG GLN 21 6.725 -6.663 6.326 157 2HG GLN 21 2HG GLN 21 5.490 -6.077 5.215 158 1HE2 GLN 21 1HE2 GLN 21 6.105 -9.799 4.004 159 2HE2 GLN 21 2HE2 GLN 21 7.086 -8.440 3.575 160 H GLU 22 H GLU 22 8.184 -4.181 2.215 161 HA GLU 22 HA GLU 22 10.882 -4.939 1.747 162 1HB GLU 22 1HB GLU 22 9.124 -4.765 -0.015 163 2HB GLU 22 2HB GLU 22 9.157 -3.017 0.173 164 1HG GLU 22 1HG GLU 22 10.469 -3.463 -1.697 165 2HG GLU 22 2HG GLU 22 11.620 -3.147 -0.403 166 H VAL 23 H VAL 23 9.253 -1.819 2.335 167 HA VAL 23 HA VAL 23 11.521 -0.182 2.116 168 HB VAL 23 HB VAL 23 8.972 0.190 3.693 169 1HG1 VAL 23 1HG1 VAL 23 11.284 1.490 4.328 170 2HG1 VAL 23 2HG1 VAL 23 10.576 2.580 3.138 171 3HG1 VAL 23 3HG1 VAL 23 9.662 2.135 4.580 172 1HG2 VAL 23 1HG2 VAL 23 9.518 0.363 0.987 173 2HG2 VAL 23 2HG2 VAL 23 8.126 1.056 1.818 174 3HG2 VAL 23 3HG2 VAL 23 9.563 2.039 1.535 175 H ALA 24 H ALA 24 10.090 -1.736 4.991 176 HA ALA 24 HA ALA 24 11.870 -0.732 6.891 177 1HB ALA 24 1HB ALA 24 9.793 -2.606 6.863 178 2HB ALA 24 2HB ALA 24 11.200 -3.463 7.492 179 3HB ALA 24 3HB ALA 24 10.651 -1.978 8.269 180 H GLN 25 H GLN 25 12.095 -3.612 4.861 181 HA GLN 25 HA GLN 25 14.501 -4.620 5.925 182 1HB GLN 25 1HB GLN 25 12.898 -5.895 4.512 183 2HB GLN 25 2HB GLN 25 13.398 -4.937 3.126 184 1HG GLN 25 1HG GLN 25 15.666 -5.825 3.339 185 2HG GLN 25 2HG GLN 25 15.153 -6.789 4.724 186 1HE2 GLN 25 1HE2 GLN 25 14.214 -9.429 2.727 187 2HE2 GLN 25 2HE2 GLN 25 14.807 -8.828 4.236 188 H LEU 26 H LEU 26 13.868 -2.628 3.042 189 HA LEU 26 HA LEU 26 16.549 -2.338 2.255 190 1HB LEU 26 1HB LEU 26 14.187 -0.521 1.772 191 2HB LEU 26 2HB LEU 26 15.728 -0.398 0.939 192 HG LEU 26 HG LEU 26 13.923 -2.822 0.823 193 1HD1 LEU 26 1HD1 LEU 26 13.472 -0.378 -0.387 194 2HD1 LEU 26 2HD1 LEU 26 14.268 -1.330 -1.639 195 3HD1 LEU 26 3HD1 LEU 26 12.797 -1.932 -0.875 196 1HD2 LEU 26 1HD2 LEU 26 16.492 -2.951 0.449 197 2HD2 LEU 26 2HD2 LEU 26 15.398 -3.740 -0.688 198 3HD2 LEU 26 3HD2 LEU 26 16.118 -2.182 -1.095 199 H GLU 27 H GLU 27 14.511 -0.258 4.308 200 HA GLU 27 HA GLU 27 16.422 1.780 4.704 201 1HB GLU 27 1HB GLU 27 14.129 0.837 6.428 202 2HB GLU 27 2HB GLU 27 15.100 2.247 6.815 203 1HG GLU 27 1HG GLU 27 13.653 1.976 4.208 204 2HG GLU 27 2HG GLU 27 12.882 2.630 5.650 205 H HIS 28 H HIS 28 15.721 -1.175 6.483 206 HA HIS 28 HA HIS 28 17.530 -0.770 8.601 207 1HB HIS 28 1HB HIS 28 15.758 -2.356 8.833 208 2HB HIS 28 2HB HIS 28 16.289 -3.254 7.420 209 HD1 HIS 28 HD1 HIS 28 18.101 -2.282 10.666 210 HD2 HIS 28 HD2 HIS 28 17.221 -5.570 8.281 211 HE1 HIS 28 HE1 HIS 28 19.250 -4.263 11.739 212 H GLU 29 H GLU 29 17.889 -2.502 5.510 213 HA GLU 29 HA GLU 29 20.567 -3.307 6.070 214 1HB GLU 29 1HB GLU 29 19.061 -3.170 3.459 215 2HB GLU 29 2HB GLU 29 20.639 -3.920 3.666 216 1HG GLU 29 1HG GLU 29 18.136 -4.756 5.119 217 2HG GLU 29 2HG GLU 29 18.768 -5.530 3.665 218 H CYS 30 H CYS 30 19.129 -0.469 4.728 219 HA CYS 30 HA CYS 30 21.564 0.510 3.529 220 1HB CYS 30 1HB CYS 30 19.271 1.093 2.692 221 2HB CYS 30 2HB CYS 30 19.034 2.047 4.152 222 H GLY 31 H GLY 31 20.674 0.124 6.651 223 1HA GLY 31 1HA GLY 31 21.709 2.657 7.656 224 2HA GLY 31 2HA GLY 31 21.050 1.341 8.619 225 1HN NH2 32 1HN NH2 32 22.910 -0.394 6.821 226 2HN NH2 32 2HN NH2 32 24.414 -0.329 7.685 227 1H ACE 0 1H ACE 0 -18.372 -2.777 6.827 228 2H ACE 0 2H ACE 0 -17.301 -2.833 5.425 229 3H ACE 0 3H ACE 0 -18.728 -3.872 5.487 230 H GLU 1 H GLU 1 -18.071 -0.397 5.999 231 HA GLU 1 HA GLU 1 -20.530 0.224 4.571 232 1HB GLU 1 1HB GLU 1 -20.062 1.361 6.709 233 2HB GLU 1 2HB GLU 1 -18.617 2.070 6.002 234 1HG GLU 1 1HG GLU 1 -20.497 3.640 6.073 235 2HG GLU 1 2HG GLU 1 -19.949 3.323 4.427 236 H VAL 2 H VAL 2 -20.655 1.210 2.639 237 HA VAL 2 HA VAL 2 -18.543 1.007 0.807 238 HB VAL 2 HB VAL 2 -21.148 2.529 0.702 239 1HG1 VAL 2 1HG1 VAL 2 -18.867 2.994 -0.924 240 2HG1 VAL 2 2HG1 VAL 2 -20.092 2.186 -1.905 241 3HG1 VAL 2 3HG1 VAL 2 -20.485 3.684 -1.069 242 1HG2 VAL 2 1HG2 VAL 2 -21.016 -0.027 0.625 243 2HG2 VAL 2 2HG2 VAL 2 -21.922 0.777 -0.656 244 3HG2 VAL 2 3HG2 VAL 2 -20.293 0.184 -0.970 245 H GLN 3 H GLN 3 -19.930 3.897 2.359 246 HA GLN 3 HA GLN 3 -18.164 5.795 1.314 247 1HB GLN 3 1HB GLN 3 -20.243 6.370 2.472 248 2HB GLN 3 2HB GLN 3 -19.595 5.739 3.979 249 1HG GLN 3 1HG GLN 3 -17.806 7.475 3.838 250 2HG GLN 3 2HG GLN 3 -18.668 8.162 2.462 251 1HE2 GLN 3 1HE2 GLN 3 -20.747 10.041 4.451 252 2HE2 GLN 3 2HE2 GLN 3 -19.951 9.773 2.939 253 H ALA 4 H ALA 4 -17.923 3.662 4.057 254 HA ALA 4 HA ALA 4 -15.612 4.791 5.237 255 1HB ALA 4 1HB ALA 4 -17.246 2.364 5.558 256 2HB ALA 4 2HB ALA 4 -15.572 2.241 6.098 257 3HB ALA 4 3HB ALA 4 -16.629 3.485 6.771 258 H LEU 5 H LEU 5 -16.104 1.988 3.106 259 HA LEU 5 HA LEU 5 -13.388 1.242 2.985 260 1HB LEU 5 1HB LEU 5 -15.625 0.690 1.038 261 2HB LEU 5 2HB LEU 5 -14.066 -0.113 1.034 262 HG LEU 5 HG LEU 5 -16.105 -0.257 3.257 263 1HD1 LEU 5 1HD1 LEU 5 -16.368 -1.469 0.906 264 2HD1 LEU 5 2HD1 LEU 5 -15.276 -2.620 1.679 265 3HD1 LEU 5 3HD1 LEU 5 -16.827 -2.241 2.426 266 1HD2 LEU 5 1HD2 LEU 5 -13.351 -0.625 3.382 267 2HD2 LEU 5 2HD2 LEU 5 -14.550 -1.182 4.552 268 3HD2 LEU 5 3HD2 LEU 5 -14.014 -2.255 3.261 269 H LYS 6 H LYS 6 -15.312 3.491 1.037 270 HA LYS 6 HA LYS 6 -13.457 3.772 -1.067 271 1HB LYS 6 1HB LYS 6 -15.451 5.757 0.043 272 2HB LYS 6 2HB LYS 6 -14.567 5.969 -1.463 273 1HG LYS 6 1HG LYS 6 -15.607 3.959 -2.367 274 2HG LYS 6 2HG LYS 6 -16.484 3.731 -0.855 275 1HD LYS 6 1HD LYS 6 -17.981 4.745 -2.402 276 2HD LYS 6 2HD LYS 6 -17.525 5.977 -1.225 277 1HE LYS 6 1HE LYS 6 -16.036 7.016 -2.758 278 2HE LYS 6 2HE LYS 6 -16.151 5.662 -3.882 279 1HZ LYS 6 1HZ LYS 6 -18.589 6.240 -4.043 280 2HZ LYS 6 2HZ LYS 6 -18.210 7.701 -3.266 281 3HZ LYS 6 3HZ LYS 6 -17.509 7.328 -4.764 282 H LYS 7 H LYS 7 -13.807 5.417 2.032 283 HA LYS 7 HA LYS 7 -11.651 7.226 1.626 284 1HB LYS 7 1HB LYS 7 -13.325 6.380 3.933 285 2HB LYS 7 2HB LYS 7 -11.772 7.124 4.299 286 1HG LYS 7 1HG LYS 7 -13.602 8.753 4.261 287 2HG LYS 7 2HG LYS 7 -12.379 9.097 3.040 288 1HD LYS 7 1HD LYS 7 -13.886 7.817 1.417 289 2HD LYS 7 2HD LYS 7 -15.132 7.955 2.662 290 1HE LYS 7 1HE LYS 7 -15.006 10.355 2.606 291 2HE LYS 7 2HE LYS 7 -13.626 10.297 1.514 292 1HZ LYS 7 1HZ LYS 7 -15.061 9.308 -0.172 293 2HZ LYS 7 2HZ LYS 7 -16.393 9.404 0.878 294 3HZ LYS 7 3HZ LYS 7 -15.640 10.820 0.323 295 H ARG 8 H ARG 8 -11.923 3.955 2.796 296 HA ARG 8 HA ARG 8 -9.332 3.701 3.906 297 1HB ARG 8 1HB ARG 8 -11.138 2.084 4.346 298 2HB ARG 8 2HB ARG 8 -11.122 1.600 2.655 299 1HG ARG 8 1HG ARG 8 -9.951 -0.028 3.986 300 2HG ARG 8 2HG ARG 8 -8.807 0.808 2.931 301 1HD ARG 8 1HD ARG 8 -8.163 2.254 4.792 302 2HD ARG 8 2HD ARG 8 -9.316 1.415 5.828 303 HE ARG 8 HE ARG 8 -7.652 -0.539 4.854 304 1HH1 ARG 8 1HH1 ARG 8 -7.219 2.435 6.642 305 2HH1 ARG 8 2HH1 ARG 8 -5.881 1.837 7.576 306 1HH2 ARG 8 1HH2 ARG 8 -5.871 -1.345 6.049 307 2HH2 ARG 8 2HH2 ARG 8 -5.112 -0.324 7.242 308 H VAL 9 H VAL 9 -10.709 3.095 0.720 309 HA VAL 9 HA VAL 9 -8.430 2.082 -0.560 310 HB VAL 9 HB VAL 9 -10.740 3.676 -1.694 311 1HG1 VAL 9 1HG1 VAL 9 -8.312 2.991 -2.951 312 2HG1 VAL 9 2HG1 VAL 9 -9.551 1.921 -3.602 313 3HG1 VAL 9 3HG1 VAL 9 -9.765 3.672 -3.681 314 1HG2 VAL 9 1HG2 VAL 9 -10.237 0.705 -1.577 315 2HG2 VAL 9 2HG2 VAL 9 -11.429 1.603 -0.640 316 3HG2 VAL 9 3HG2 VAL 9 -11.593 1.485 -2.391 317 H GLN 10 H GLN 10 -9.673 5.397 -0.318 318 HA GLN 10 HA GLN 10 -7.716 6.694 -1.830 319 1HB GLN 10 1HB GLN 10 -9.230 7.756 0.569 320 2HB GLN 10 2HB GLN 10 -8.370 8.736 -0.609 321 1HG GLN 10 1HG GLN 10 -10.674 6.938 -1.308 322 2HG GLN 10 2HG GLN 10 -10.850 8.640 -0.890 323 1HE2 GLN 10 1HE2 GLN 10 -8.491 8.896 -4.008 324 2HE2 GLN 10 2HE2 GLN 10 -8.010 8.660 -2.369 325 H ALA 11 H ALA 11 -7.821 5.944 1.617 326 HA ALA 11 HA ALA 11 -5.426 7.250 2.339 327 1HB ALA 11 1HB ALA 11 -7.155 5.166 3.597 328 2HB ALA 11 2HB ALA 11 -5.585 5.549 4.305 329 3HB ALA 11 3HB ALA 11 -6.806 6.810 4.129 330 H LEU 12 H LEU 12 -6.117 3.856 1.599 331 HA LEU 12 HA LEU 12 -3.535 2.861 1.998 332 1HB LEU 12 1HB LEU 12 -5.819 1.944 0.282 333 2HB LEU 12 2HB LEU 12 -4.302 1.072 0.329 334 HG LEU 12 HG LEU 12 -5.914 1.640 2.807 335 1HD1 LEU 12 1HD1 LEU 12 -6.532 -0.142 0.653 336 2HD1 LEU 12 2HD1 LEU 12 -6.114 -1.069 2.094 337 3HD1 LEU 12 3HD1 LEU 12 -7.404 0.130 2.162 338 1HD2 LEU 12 1HD2 LEU 12 -3.340 0.788 2.499 339 2HD2 LEU 12 2HD2 LEU 12 -4.362 0.431 3.892 340 3HD2 LEU 12 3HD2 LEU 12 -4.217 -0.739 2.580 341 H LYS 13 H LYS 13 -5.114 3.890 -1.039 342 HA LYS 13 HA LYS 13 -2.922 3.442 -2.717 343 1HB LYS 13 1HB LYS 13 -5.384 5.063 -2.849 344 2HB LYS 13 2HB LYS 13 -4.080 5.586 -3.906 345 1HG LYS 13 1HG LYS 13 -5.542 4.069 -5.082 346 2HG LYS 13 2HG LYS 13 -3.953 3.335 -4.862 347 1HD LYS 13 1HD LYS 13 -4.865 2.118 -2.884 348 2HD LYS 13 2HD LYS 13 -6.458 2.761 -3.283 349 1HE LYS 13 1HE LYS 13 -4.753 0.975 -5.019 350 2HE LYS 13 2HE LYS 13 -6.206 0.502 -4.147 351 1HZ LYS 13 1HZ LYS 13 -6.854 2.697 -5.757 352 2HZ LYS 13 2HZ LYS 13 -5.992 1.596 -6.720 353 3HZ LYS 13 3HZ LYS 13 -7.391 1.089 -5.905 354 H ALA 14 H ALA 14 -3.692 6.205 -0.667 355 HA ALA 14 HA ALA 14 -1.695 7.949 -1.656 356 1HB ALA 14 1HB ALA 14 -3.033 7.767 1.038 357 2HB ALA 14 2HB ALA 14 -1.895 9.042 0.604 358 3HB ALA 14 3HB ALA 14 -3.410 8.870 -0.285 359 H ARG 15 H ARG 15 -1.711 5.523 0.911 360 HA ARG 15 HA ARG 15 0.995 5.949 1.728 361 1HB ARG 15 1HB ARG 15 -1.025 3.771 2.140 362 2HB ARG 15 2HB ARG 15 0.646 3.524 2.624 363 1HG ARG 15 1HG ARG 15 -1.164 5.716 3.598 364 2HG ARG 15 2HG ARG 15 -0.742 4.244 4.477 365 1HD ARG 15 1HD ARG 15 1.066 6.510 3.677 366 2HD ARG 15 2HD ARG 15 0.644 5.970 5.299 367 HE ARG 15 HE ARG 15 1.850 3.791 4.176 368 1HH1 ARG 15 1HH1 ARG 15 2.765 7.144 4.577 369 2HH1 ARG 15 2HH1 ARG 15 4.456 6.800 4.786 370 1HH2 ARG 15 1HH2 ARG 15 4.111 3.332 4.375 371 2HH2 ARG 15 2HH2 ARG 15 5.213 4.650 4.659 372 H ASN 16 H ASN 16 -0.621 3.605 -0.325 373 HA ASN 16 HA ASN 16 1.532 2.002 -1.007 374 1HB ASN 16 1HB ASN 16 -1.073 2.697 -2.324 375 2HB ASN 16 2HB ASN 16 0.082 1.687 -3.169 376 1HD2 ASN 16 1HD2 ASN 16 -1.101 -1.138 -1.599 377 2HD2 ASN 16 2HD2 ASN 16 -0.470 -0.365 -3.006 378 H TYR 17 H TYR 17 0.354 4.983 -2.411 379 HA TYR 17 HA TYR 17 1.979 5.107 -4.684 380 1HB TYR 17 1HB TYR 17 0.002 6.541 -4.192 381 2HB TYR 17 2HB TYR 17 0.959 7.388 -2.988 382 HD1 TYR 17 HD1 TYR 17 1.288 6.422 -6.593 383 HD2 TYR 17 HD2 TYR 17 1.830 9.394 -3.603 384 HE1 TYR 17 HE1 TYR 17 2.108 7.988 -8.305 385 HE2 TYR 17 HE2 TYR 17 2.651 10.970 -5.302 386 HH TYR 17 HH TYR 17 3.506 11.080 -7.450 387 H ALA 18 H ALA 18 2.422 6.605 -1.484 388 HA ALA 18 HA ALA 18 4.993 7.649 -2.054 389 1HB ALA 18 1HB ALA 18 3.301 8.248 -0.174 390 2HB ALA 18 2HB ALA 18 4.147 6.992 0.730 391 3HB ALA 18 3HB ALA 18 5.033 8.394 0.127 392 H ALA 19 H ALA 19 3.928 4.661 -0.485 393 HA ALA 19 HA ALA 19 6.487 3.799 0.320 394 1HB ALA 19 1HB ALA 19 3.818 2.790 0.395 395 2HB ALA 19 2HB ALA 19 4.913 1.517 -0.149 396 3HB ALA 19 3HB ALA 19 5.209 2.342 1.381 397 H LYS 20 H LYS 20 4.614 3.176 -2.642 398 HA LYS 20 HA LYS 20 6.317 1.283 -3.791 399 1HB LYS 20 1HB LYS 20 4.389 3.278 -4.926 400 2HB LYS 20 2HB LYS 20 5.410 2.340 -6.007 401 1HG LYS 20 1HG LYS 20 4.453 0.308 -5.325 402 2HG LYS 20 2HG LYS 20 3.710 1.046 -3.906 403 1HD LYS 20 1HD LYS 20 2.180 2.295 -5.317 404 2HD LYS 20 2HD LYS 20 2.959 1.658 -6.769 405 1HE LYS 20 1HE LYS 20 2.296 -0.600 -6.174 406 2HE LYS 20 2HE LYS 20 1.608 -0.024 -4.658 407 1HZ LYS 20 1HZ LYS 20 0.075 1.358 -6.065 408 2HZ LYS 20 2HZ LYS 20 0.625 0.476 -7.407 409 3HZ LYS 20 3HZ LYS 20 -0.170 -0.320 -6.134 410 H GLN 21 H GLN 21 6.444 4.812 -3.899 411 HA GLN 21 HA GLN 21 8.680 4.897 -5.672 412 1HB GLN 21 1HB GLN 21 7.175 6.862 -4.022 413 2HB GLN 21 2HB GLN 21 8.805 7.302 -4.507 414 1HG GLN 21 1HG GLN 21 6.994 8.125 -6.012 415 2HG GLN 21 2HG GLN 21 8.255 7.192 -6.806 416 1HE2 GLN 21 1HE2 GLN 21 4.418 6.075 -7.035 417 2HE2 GLN 21 2HE2 GLN 21 4.949 7.528 -6.255 418 H LYS 22 H LYS 22 8.264 4.840 -2.192 419 HA LYS 22 HA LYS 22 10.966 5.410 -1.547 420 1HB LYS 22 1HB LYS 22 8.662 4.202 -0.065 421 2HB LYS 22 2HB LYS 22 10.277 4.063 0.615 422 1HG LYS 22 1HG LYS 22 9.730 6.767 -0.233 423 2HG LYS 22 2HG LYS 22 8.509 6.184 0.898 424 1HD LYS 22 1HD LYS 22 10.378 7.289 2.054 425 2HD LYS 22 2HD LYS 22 10.239 5.589 2.502 426 1HE LYS 22 1HE LYS 22 12.078 5.003 1.067 427 2HE LYS 22 2HE LYS 22 12.143 6.636 0.411 428 1HZ LYS 22 1HZ LYS 22 12.477 7.165 2.984 429 2HZ LYS 22 2HZ LYS 22 13.148 5.606 2.949 430 3HZ LYS 22 3HZ LYS 22 13.773 6.824 1.943 431 H VAL 23 H VAL 23 9.171 2.399 -2.055 432 HA VAL 23 HA VAL 23 11.203 0.592 -1.405 433 HB VAL 23 HB VAL 23 8.989 0.342 -3.458 434 1HG1 VAL 23 1HG1 VAL 23 11.149 -1.521 -2.703 435 2HG1 VAL 23 2HG1 VAL 23 9.527 -2.211 -2.795 436 3HG1 VAL 23 3HG1 VAL 23 10.223 -1.399 -4.198 437 1HG2 VAL 23 1HG2 VAL 23 9.122 0.055 -0.561 438 2HG2 VAL 23 2HG2 VAL 23 7.726 0.243 -1.622 439 3HG2 VAL 23 3HG2 VAL 23 8.432 -1.353 -1.369 440 H GLN 24 H GLN 24 10.340 1.923 -4.608 441 HA GLN 24 HA GLN 24 12.476 0.669 -5.961 442 1HB GLN 24 1HB GLN 24 10.920 3.146 -6.712 443 2HB GLN 24 2HB GLN 24 11.977 2.244 -7.793 444 1HG GLN 24 1HG GLN 24 10.551 0.289 -7.586 445 2HG GLN 24 2HG GLN 24 9.511 1.150 -6.453 446 1HE2 GLN 24 1HE2 GLN 24 7.558 2.538 -8.910 447 2HE2 GLN 24 2HE2 GLN 24 7.806 2.095 -7.256 448 H ALA 25 H ALA 25 12.237 3.727 -4.259 449 HA ALA 25 HA ALA 25 14.717 4.774 -5.243 450 1HB ALA 25 1HB ALA 25 12.960 5.510 -2.919 451 2HB ALA 25 2HB ALA 25 14.489 6.328 -3.243 452 3HB ALA 25 3HB ALA 25 13.193 6.376 -4.438 453 H LEU 26 H LEU 26 13.722 3.087 -2.305 454 HA LEU 26 HA LEU 26 16.236 3.138 -1.014 455 1HB LEU 26 1HB LEU 26 13.910 1.232 -0.757 456 2HB LEU 26 2HB LEU 26 15.305 1.217 0.301 457 HG LEU 26 HG LEU 26 13.397 3.534 0.004 458 1HD1 LEU 26 1HD1 LEU 26 13.044 1.104 1.342 459 2HD1 LEU 26 2HD1 LEU 26 13.464 2.283 2.585 460 3HD1 LEU 26 3HD1 LEU 26 12.092 2.578 1.520 461 1HD2 LEU 26 1HD2 LEU 26 16.023 3.400 0.982 462 2HD2 LEU 26 2HD2 LEU 26 14.872 4.729 1.149 463 3HD2 LEU 26 3HD2 LEU 26 14.967 3.485 2.392 464 H ARG 27 H ARG 27 14.680 0.753 -3.122 465 HA ARG 27 HA ARG 27 16.711 -1.197 -2.934 466 1HB ARG 27 1HB ARG 27 14.230 -0.837 -4.281 467 2HB ARG 27 2HB ARG 27 15.424 -1.313 -5.482 468 1HG ARG 27 1HG ARG 27 15.790 -3.361 -4.500 469 2HG ARG 27 2HG ARG 27 15.210 -2.825 -2.921 470 1HD ARG 27 1HD ARG 27 12.955 -2.871 -3.635 471 2HD ARG 27 2HD ARG 27 13.421 -3.044 -5.326 472 HE ARG 27 HE ARG 27 13.177 -5.123 -3.355 473 1HH1 ARG 27 1HH1 ARG 27 14.691 -4.204 -6.389 474 2HH1 ARG 27 2HH1 ARG 27 15.120 -5.835 -6.816 475 1HH2 ARG 27 1HH2 ARG 27 13.698 -7.277 -3.946 476 2HH2 ARG 27 2HH2 ARG 27 14.551 -7.578 -5.439 477 H HIS 28 H HIS 28 16.408 1.707 -4.788 478 HA HIS 28 HA HIS 28 18.464 1.011 -6.688 479 1HB HIS 28 1HB HIS 28 16.536 2.563 -7.160 480 2HB HIS 28 2HB HIS 28 17.299 3.725 -6.080 481 HD1 HIS 28 HD1 HIS 28 18.437 1.723 -9.145 482 HD2 HIS 28 HD2 HIS 28 18.730 5.508 -7.448 483 HE1 HIS 28 HE1 HIS 28 19.790 3.131 -10.758 484 H LYS 29 H LYS 29 18.161 2.974 -3.778 485 HA LYS 29 HA LYS 29 20.874 3.918 -3.924 486 1HB LYS 29 1HB LYS 29 18.888 5.176 -2.942 487 2HB LYS 29 2HB LYS 29 19.025 4.107 -1.555 488 1HG LYS 29 1HG LYS 29 21.344 4.889 -1.221 489 2HG LYS 29 2HG LYS 29 21.121 6.019 -2.557 490 1HD LYS 29 1HD LYS 29 19.287 7.094 -1.342 491 2HD LYS 29 2HD LYS 29 19.518 5.973 0.002 492 1HE LYS 29 1HE LYS 29 21.581 7.912 -1.034 493 2HE LYS 29 2HE LYS 29 20.573 8.171 0.388 494 1HZ LYS 29 1HZ LYS 29 22.359 5.820 0.134 495 2HZ LYS 29 2HZ LYS 29 22.898 7.296 0.765 496 3HZ LYS 29 3HZ LYS 29 21.649 6.458 1.541 497 H CYS 30 H CYS 30 19.098 1.580 -1.954 498 HA CYS 30 HA CYS 30 21.660 0.380 -1.165 499 1HB CYS 30 1HB CYS 30 19.436 1.175 0.719 500 2HB CYS 30 2HB CYS 30 20.738 0.080 1.158 501 H GLY 31 H GLY 31 20.161 -0.733 -3.119 502 1HA GLY 31 1HA GLY 31 18.981 -3.057 -1.736 503 2HA GLY 31 2HA GLY 31 18.205 -2.349 -3.146 504 1HN NH2 32 1HN NH2 32 20.166 -4.782 -2.144 505 2HN NH2 32 2HN NH2 32 20.977 -5.131 -3.636 Start of MODEL 17 1 1H ACE 0 1H ACE 0 -19.236 1.162 -6.026 2 2H ACE 0 2H ACE 0 -18.805 1.973 -4.518 3 3H ACE 0 3H ACE 0 -20.401 2.225 -5.231 4 H GLU 1 H GLU 1 -18.892 -0.918 -5.223 5 HA GLU 1 HA GLU 1 -21.055 -1.952 -3.562 6 1HB GLU 1 1HB GLU 1 -20.432 -3.090 -5.690 7 2HB GLU 1 2HB GLU 1 -18.855 -3.443 -4.994 8 1HG GLU 1 1HG GLU 1 -20.025 -5.407 -4.691 9 2HG GLU 1 2HG GLU 1 -20.144 -4.609 -3.127 10 H VAL 2 H VAL 2 -20.768 -2.934 -1.589 11 HA VAL 2 HA VAL 2 -18.601 -2.127 0.024 12 HB VAL 2 HB VAL 2 -20.391 -4.496 0.577 13 1HG1 VAL 2 1HG1 VAL 2 -18.272 -3.410 2.006 14 2HG1 VAL 2 2HG1 VAL 2 -19.718 -2.803 2.814 15 3HG1 VAL 2 3HG1 VAL 2 -19.488 -4.539 2.603 16 1HG2 VAL 2 1HG2 VAL 2 -21.261 -1.895 0.101 17 2HG2 VAL 2 2HG2 VAL 2 -22.164 -3.196 0.882 18 3HG2 VAL 2 3HG2 VAL 2 -21.238 -2.058 1.857 19 H ALA 3 H ALA 3 -19.374 -5.193 -1.564 20 HA ALA 3 HA ALA 3 -17.235 -6.718 -0.605 21 1HB ALA 3 1HB ALA 3 -19.330 -7.036 -2.472 22 2HB ALA 3 2HB ALA 3 -17.833 -7.507 -3.275 23 3HB ALA 3 3HB ALA 3 -18.300 -8.279 -1.760 24 H GLN 4 H GLN 4 -17.467 -4.644 -3.458 25 HA GLN 4 HA GLN 4 -14.968 -5.235 -4.598 26 1HB GLN 4 1HB GLN 4 -16.546 -2.669 -4.665 27 2HB GLN 4 2HB GLN 4 -15.206 -3.053 -5.734 28 1HG GLN 4 1HG GLN 4 -17.776 -4.609 -5.580 29 2HG GLN 4 2HG GLN 4 -17.427 -3.359 -6.772 30 1HE2 GLN 4 1HE2 GLN 4 -15.778 -5.494 -8.906 31 2HE2 GLN 4 2HE2 GLN 4 -16.560 -3.983 -8.609 32 H LEU 5 H LEU 5 -15.975 -2.644 -2.418 33 HA LEU 5 HA LEU 5 -13.462 -1.434 -2.145 34 1HB LEU 5 1HB LEU 5 -15.917 -1.441 -0.418 35 2HB LEU 5 2HB LEU 5 -14.503 -0.473 -0.046 36 HG LEU 5 HG LEU 5 -16.064 -0.254 -2.618 37 1HD1 LEU 5 1HD1 LEU 5 -17.447 0.388 -0.720 38 2HD1 LEU 5 2HD1 LEU 5 -16.185 1.484 -0.161 39 3HD1 LEU 5 3HD1 LEU 5 -17.004 1.789 -1.694 40 1HD2 LEU 5 1HD2 LEU 5 -13.539 0.495 -2.262 41 2HD2 LEU 5 2HD2 LEU 5 -14.674 1.441 -3.225 42 3HD2 LEU 5 3HD2 LEU 5 -14.330 1.903 -1.557 43 H GLU 6 H GLU 6 -15.063 -4.021 -0.370 44 HA GLU 6 HA GLU 6 -13.223 -4.254 1.755 45 1HB GLU 6 1HB GLU 6 -15.119 -6.173 0.415 46 2HB GLU 6 2HB GLU 6 -14.029 -6.731 1.674 47 1HG GLU 6 1HG GLU 6 -15.860 -4.404 2.112 48 2HG GLU 6 2HG GLU 6 -16.404 -6.068 2.331 49 H LYS 7 H LYS 7 -13.343 -5.737 -1.466 50 HA LYS 7 HA LYS 7 -11.014 -7.330 -1.150 51 1HB LYS 7 1HB LYS 7 -12.399 -6.271 -3.618 52 2HB LYS 7 2HB LYS 7 -11.044 -7.390 -3.669 53 1HG LYS 7 1HG LYS 7 -12.355 -9.030 -2.412 54 2HG LYS 7 2HG LYS 7 -13.716 -7.908 -2.380 55 1HD LYS 7 1HD LYS 7 -13.867 -7.977 -4.800 56 2HD LYS 7 2HD LYS 7 -12.436 -9.010 -4.880 57 1HE LYS 7 1HE LYS 7 -13.613 -10.756 -3.656 58 2HE LYS 7 2HE LYS 7 -15.039 -9.727 -3.532 59 1HZ LYS 7 1HZ LYS 7 -13.882 -10.508 -6.145 60 2HZ LYS 7 2HZ LYS 7 -15.030 -11.468 -5.344 61 3HZ LYS 7 3HZ LYS 7 -15.432 -9.888 -5.819 62 H GLU 8 H GLU 8 -11.596 -4.053 -2.225 63 HA GLU 8 HA GLU 8 -8.961 -3.564 -3.185 64 1HB GLU 8 1HB GLU 8 -10.986 -2.292 -3.877 65 2HB GLU 8 2HB GLU 8 -11.067 -1.597 -2.265 66 1HG GLU 8 1HG GLU 8 -10.081 -0.027 -3.741 67 2HG GLU 8 2HG GLU 8 -8.846 -0.597 -2.624 68 H VAL 9 H VAL 9 -10.656 -2.905 -0.141 69 HA VAL 9 HA VAL 9 -8.554 -1.507 1.123 70 HB VAL 9 HB VAL 9 -10.873 -3.074 2.281 71 1HG1 VAL 9 1HG1 VAL 9 -8.503 -1.999 3.601 72 2HG1 VAL 9 2HG1 VAL 9 -10.009 -1.366 4.262 73 3HG1 VAL 9 3HG1 VAL 9 -9.731 -3.107 4.211 74 1HG2 VAL 9 1HG2 VAL 9 -10.753 -0.575 1.081 75 2HG2 VAL 9 2HG2 VAL 9 -12.047 -1.180 2.117 76 3HG2 VAL 9 3HG2 VAL 9 -10.738 -0.224 2.811 77 H ALA 10 H ALA 10 -9.508 -4.919 1.122 78 HA ALA 10 HA ALA 10 -7.437 -5.815 2.826 79 1HB ALA 10 1HB ALA 10 -9.454 -7.056 1.086 80 2HB ALA 10 2HB ALA 10 -7.990 -8.008 1.327 81 3HB ALA 10 3HB ALA 10 -8.941 -7.486 2.717 82 H GLN 11 H GLN 11 -7.561 -4.963 -0.504 83 HA GLN 11 HA GLN 11 -5.221 -6.367 -1.363 84 1HB GLN 11 1HB GLN 11 -7.104 -5.462 -2.845 85 2HB GLN 11 2HB GLN 11 -6.403 -3.874 -2.592 86 1HG GLN 11 1HG GLN 11 -5.642 -4.719 -4.687 87 2HG GLN 11 2HG GLN 11 -4.282 -4.690 -3.564 88 1HE2 GLN 11 1HE2 GLN 11 -5.214 -8.045 -5.440 89 2HE2 GLN 11 2HE2 GLN 11 -5.774 -6.465 -5.867 90 H ALA 12 H ALA 12 -5.975 -3.001 -0.590 91 HA ALA 12 HA ALA 12 -3.341 -2.037 -0.798 92 1HB ALA 12 1HB ALA 12 -5.682 -0.924 0.729 93 2HB ALA 12 2HB ALA 12 -4.184 -0.059 0.390 94 3HB ALA 12 3HB ALA 12 -5.236 -0.550 -0.936 95 H GLU 13 H GLU 13 -5.219 -3.214 1.973 96 HA GLU 13 HA GLU 13 -3.382 -2.557 3.983 97 1HB GLU 13 1HB GLU 13 -5.560 -4.591 3.729 98 2HB GLU 13 2HB GLU 13 -4.462 -4.690 5.097 99 1HG GLU 13 1HG GLU 13 -6.077 -2.256 4.378 100 2HG GLU 13 2HG GLU 13 -6.557 -3.462 5.570 101 H ALA 14 H ALA 14 -3.699 -5.524 2.053 102 HA ALA 14 HA ALA 14 -1.583 -6.921 3.286 103 1HB ALA 14 1HB ALA 14 -2.867 -7.168 0.577 104 2HB ALA 14 2HB ALA 14 -1.561 -8.228 1.107 105 3HB ALA 14 3HB ALA 14 -3.086 -8.197 1.993 106 H GLU 15 H GLU 15 -1.737 -4.882 0.396 107 HA GLU 15 HA GLU 15 0.916 -5.071 -0.428 108 1HB GLU 15 1HB GLU 15 -1.334 -3.784 -1.303 109 2HB GLU 15 2HB GLU 15 -0.379 -2.433 -0.713 110 1HG GLU 15 1HG GLU 15 1.504 -3.289 -2.137 111 2HG GLU 15 2HG GLU 15 0.336 -4.414 -2.833 112 H ASN 16 H ASN 16 -0.674 -2.649 1.617 113 HA ASN 16 HA ASN 16 1.499 -1.047 2.238 114 1HB ASN 16 1HB ASN 16 -0.996 -0.710 2.790 115 2HB ASN 16 2HB ASN 16 -0.697 -1.707 4.208 116 1HD2 ASN 16 1HD2 ASN 16 -0.077 2.158 4.465 117 2HD2 ASN 16 2HD2 ASN 16 -1.079 1.346 3.298 118 H TYR 17 H TYR 17 0.258 -3.870 3.956 119 HA TYR 17 HA TYR 17 2.047 -3.947 6.081 120 1HB TYR 17 1HB TYR 17 0.028 -5.366 5.870 121 2HB TYR 17 2HB TYR 17 0.821 -6.289 4.601 122 HD1 TYR 17 HD1 TYR 17 1.629 -5.172 8.086 123 HD2 TYR 17 HD2 TYR 17 1.623 -8.339 5.242 124 HE1 TYR 17 HE1 TYR 17 2.560 -6.690 9.781 125 HE2 TYR 17 HE2 TYR 17 2.554 -9.864 6.931 126 HH TYR 17 HH TYR 17 2.756 -10.112 9.279 127 H GLN 18 H GLN 18 2.328 -5.320 2.821 128 HA GLN 18 HA GLN 18 4.865 -6.541 3.282 129 1HB GLN 18 1HB GLN 18 3.425 -5.789 0.737 130 2HB GLN 18 2HB GLN 18 4.947 -6.670 0.772 131 1HG GLN 18 1HG GLN 18 3.904 -8.487 1.979 132 2HG GLN 18 2HG GLN 18 2.386 -7.595 2.054 133 1HE2 GLN 18 1HE2 GLN 18 2.880 -8.049 -1.825 134 2HE2 GLN 18 2HE2 GLN 18 3.603 -6.821 -0.848 135 H LEU 19 H LEU 19 3.836 -3.374 2.192 136 HA LEU 19 HA LEU 19 6.362 -2.507 1.217 137 1HB LEU 19 1HB LEU 19 4.168 -0.790 2.373 138 2HB LEU 19 2HB LEU 19 5.454 -0.271 1.306 139 HG LEU 19 HG LEU 19 3.129 -2.051 0.595 140 1HD1 LEU 19 1HD1 LEU 19 2.961 0.532 0.779 141 2HD1 LEU 19 2HD1 LEU 19 3.849 0.512 -0.744 142 3HD1 LEU 19 3HD1 LEU 19 2.285 -0.297 -0.624 143 1HD2 LEU 19 1HD2 LEU 19 5.613 -1.368 -0.932 144 2HD2 LEU 19 2HD2 LEU 19 4.898 -2.951 -0.638 145 3HD2 LEU 19 3HD2 LEU 19 4.110 -1.819 -1.740 146 H GLU 20 H GLU 20 4.787 -2.407 4.375 147 HA GLU 20 HA GLU 20 6.682 -0.771 5.654 148 1HB GLU 20 1HB GLU 20 5.042 -2.979 6.915 149 2HB GLU 20 2HB GLU 20 5.800 -1.633 7.756 150 1HG GLU 20 1HG GLU 20 4.329 -0.091 6.455 151 2HG GLU 20 2HG GLU 20 3.504 -1.512 5.815 152 H GLN 21 H GLN 21 6.458 -4.321 5.419 153 HA GLN 21 HA GLN 21 8.835 -4.820 6.879 154 1HB GLN 21 1HB GLN 21 7.123 -6.435 5.048 155 2HB GLN 21 2HB GLN 21 8.735 -7.030 5.422 156 1HG GLN 21 1HG GLN 21 7.526 -8.044 7.054 157 2HG GLN 21 2HG GLN 21 8.006 -6.565 7.884 158 1HE2 GLN 21 1HE2 GLN 21 4.767 -5.531 8.461 159 2HE2 GLN 21 2HE2 GLN 21 6.462 -5.362 8.760 160 H GLU 22 H GLU 22 8.150 -4.305 3.491 161 HA GLU 22 HA GLU 22 10.675 -4.957 2.436 162 1HB GLU 22 1HB GLU 22 8.380 -4.416 1.284 163 2HB GLU 22 2HB GLU 22 8.984 -2.767 1.285 164 1HG GLU 22 1HG GLU 22 9.443 -3.833 -0.822 165 2HG GLU 22 2HG GLU 22 10.949 -3.488 0.027 166 H VAL 23 H VAL 23 9.291 -1.912 3.619 167 HA VAL 23 HA VAL 23 11.565 -0.313 3.065 168 HB VAL 23 HB VAL 23 9.211 0.049 4.916 169 1HG1 VAL 23 1HG1 VAL 23 11.692 1.695 4.704 170 2HG1 VAL 23 2HG1 VAL 23 10.144 2.500 4.955 171 3HG1 VAL 23 3HG1 VAL 23 10.716 1.309 6.122 172 1HG2 VAL 23 1HG2 VAL 23 8.806 0.257 2.519 173 2HG2 VAL 23 2HG2 VAL 23 8.633 1.818 3.323 174 3HG2 VAL 23 3HG2 VAL 23 10.090 1.459 2.397 175 H ALA 24 H ALA 24 10.448 -1.978 6.015 176 HA ALA 24 HA ALA 24 12.514 -1.157 7.711 177 1HB ALA 24 1HB ALA 24 10.564 -3.377 7.695 178 2HB ALA 24 2HB ALA 24 11.999 -3.603 8.697 179 3HB ALA 24 3HB ALA 24 10.951 -2.211 8.961 180 H GLN 25 H GLN 25 12.290 -3.878 5.487 181 HA GLN 25 HA GLN 25 14.687 -5.161 6.141 182 1HB GLN 25 1HB GLN 25 12.948 -6.169 4.721 183 2HB GLN 25 2HB GLN 25 13.294 -4.995 3.460 184 1HG GLN 25 1HG GLN 25 15.618 -5.912 3.369 185 2HG GLN 25 2HG GLN 25 15.091 -7.188 4.465 186 1HE2 GLN 25 1HE2 GLN 25 14.656 -7.731 0.612 187 2HE2 GLN 25 2HE2 GLN 25 15.793 -6.681 1.404 188 H LEU 26 H LEU 26 14.018 -2.832 3.528 189 HA LEU 26 HA LEU 26 16.658 -2.605 2.631 190 1HB LEU 26 1HB LEU 26 14.413 -0.596 2.513 191 2HB LEU 26 2HB LEU 26 15.913 -0.476 1.611 192 HG LEU 26 HG LEU 26 13.966 -2.766 1.326 193 1HD1 LEU 26 1HD1 LEU 26 13.346 -0.299 0.556 194 2HD1 LEU 26 2HD1 LEU 26 14.341 -0.768 -0.825 195 3HD1 LEU 26 3HD1 LEU 26 12.922 -1.721 -0.395 196 1HD2 LEU 26 1HD2 LEU 26 16.644 -2.204 0.332 197 2HD2 LEU 26 2HD2 LEU 26 15.745 -3.722 0.377 198 3HD2 LEU 26 3HD2 LEU 26 15.492 -2.582 -0.946 199 H GLU 27 H GLU 27 14.886 -0.705 5.049 200 HA GLU 27 HA GLU 27 16.867 1.192 5.640 201 1HB GLU 27 1HB GLU 27 14.672 -0.050 7.294 202 2HB GLU 27 2HB GLU 27 15.742 1.178 7.951 203 1HG GLU 27 1HG GLU 27 14.173 1.650 5.445 204 2HG GLU 27 2HG GLU 27 13.470 1.904 7.042 205 H HIS 28 H HIS 28 16.223 -2.005 7.000 206 HA HIS 28 HA HIS 28 18.303 -1.953 8.916 207 1HB HIS 28 1HB HIS 28 16.379 -3.387 9.197 208 2HB HIS 28 2HB HIS 28 16.735 -4.232 7.697 209 HD1 HIS 28 HD1 HIS 28 18.985 -3.531 10.718 210 HD2 HIS 28 HD2 HIS 28 17.481 -6.665 8.441 211 HE1 HIS 28 HE1 HIS 28 20.050 -5.641 11.623 212 H GLU 29 H GLU 29 18.065 -3.546 5.734 213 HA GLU 29 HA GLU 29 20.625 -4.700 5.746 214 1HB GLU 29 1HB GLU 29 18.955 -3.793 3.399 215 2HB GLU 29 2HB GLU 29 20.379 -4.813 3.283 216 1HG GLU 29 1HG GLU 29 17.810 -5.509 4.697 217 2HG GLU 29 2HG GLU 29 18.341 -6.121 3.132 218 H CYS 30 H CYS 30 19.557 -1.498 5.021 219 HA CYS 30 HA CYS 30 21.826 -0.605 3.586 220 1HB CYS 30 1HB CYS 30 19.496 0.474 3.823 221 2HB CYS 30 2HB CYS 30 20.131 1.175 5.308 222 H GLY 31 H GLY 31 21.158 -0.934 7.000 223 1HA GLY 31 1HA GLY 31 23.411 0.697 7.793 224 2HA GLY 31 2HA GLY 31 22.380 -0.250 8.856 225 1HN NH2 32 1HN NH2 32 23.028 -2.494 6.761 226 2HN NH2 32 2HN NH2 32 24.529 -3.117 7.338 227 1H ACE 0 1H ACE 0 -22.386 -1.976 3.559 228 2H ACE 0 2H ACE 0 -23.761 -1.375 4.491 229 3H ACE 0 3H ACE 0 -22.338 -2.010 5.323 230 H GLU 1 H GLU 1 -20.430 -0.771 5.382 231 HA GLU 1 HA GLU 1 -20.912 2.087 5.085 232 1HB GLU 1 1HB GLU 1 -19.095 0.431 6.693 233 2HB GLU 1 2HB GLU 1 -18.425 1.949 6.130 234 1HG GLU 1 1HG GLU 1 -19.408 2.193 8.333 235 2HG GLU 1 2HG GLU 1 -20.265 3.169 7.132 236 H VAL 2 H VAL 2 -20.905 1.666 2.754 237 HA VAL 2 HA VAL 2 -18.591 1.073 1.275 238 HB VAL 2 HB VAL 2 -21.136 2.545 0.657 239 1HG1 VAL 2 1HG1 VAL 2 -18.955 3.519 -0.499 240 2HG1 VAL 2 2HG1 VAL 2 -19.208 2.138 -1.564 241 3HG1 VAL 2 3HG1 VAL 2 -20.477 3.350 -1.369 242 1HG2 VAL 2 1HG2 VAL 2 -20.170 -0.113 0.409 243 2HG2 VAL 2 2HG2 VAL 2 -21.758 0.524 -0.023 244 3HG2 VAL 2 3HG2 VAL 2 -20.459 0.518 -1.212 245 H GLN 3 H GLN 3 -19.983 4.137 2.357 246 HA GLN 3 HA GLN 3 -18.043 5.849 1.280 247 1HB GLN 3 1HB GLN 3 -20.270 6.508 2.209 248 2HB GLN 3 2HB GLN 3 -19.628 6.231 3.828 249 1HG GLN 3 1HG GLN 3 -19.678 8.616 3.040 250 2HG GLN 3 2HG GLN 3 -18.123 8.035 3.633 251 1HE2 GLN 3 1HE2 GLN 3 -16.524 9.121 0.791 252 2HE2 GLN 3 2HE2 GLN 3 -16.574 8.926 2.511 253 H ALA 4 H ALA 4 -18.236 4.177 4.367 254 HA ALA 4 HA ALA 4 -15.970 5.298 5.581 255 1HB ALA 4 1HB ALA 4 -17.754 3.985 6.715 256 2HB ALA 4 2HB ALA 4 -17.059 2.528 6.004 257 3HB ALA 4 3HB ALA 4 -16.114 3.492 7.140 258 H LEU 5 H LEU 5 -16.380 2.404 3.580 259 HA LEU 5 HA LEU 5 -13.690 1.536 3.767 260 1HB LEU 5 1HB LEU 5 -15.836 0.953 1.732 261 2HB LEU 5 2HB LEU 5 -14.269 0.167 1.743 262 HG LEU 5 HG LEU 5 -16.294 0.019 3.977 263 1HD1 LEU 5 1HD1 LEU 5 -15.745 -1.681 1.607 264 2HD1 LEU 5 2HD1 LEU 5 -16.133 -2.480 3.130 265 3HD1 LEU 5 3HD1 LEU 5 -17.270 -1.333 2.423 266 1HD2 LEU 5 1HD2 LEU 5 -13.477 -0.730 3.752 267 2HD2 LEU 5 2HD2 LEU 5 -14.485 -0.525 5.184 268 3HD2 LEU 5 3HD2 LEU 5 -14.524 -2.045 4.287 269 H LYS 6 H LYS 6 -15.329 3.767 1.608 270 HA LYS 6 HA LYS 6 -13.335 3.897 -0.382 271 1HB LYS 6 1HB LYS 6 -15.391 5.913 0.537 272 2HB LYS 6 2HB LYS 6 -14.336 6.179 -0.844 273 1HG LYS 6 1HG LYS 6 -15.344 4.485 -2.094 274 2HG LYS 6 2HG LYS 6 -16.073 3.745 -0.669 275 1HD LYS 6 1HD LYS 6 -17.749 4.904 -2.010 276 2HD LYS 6 2HD LYS 6 -17.566 5.660 -0.429 277 1HE LYS 6 1HE LYS 6 -16.074 7.344 -1.469 278 2HE LYS 6 2HE LYS 6 -16.429 6.632 -3.045 279 1HZ LYS 6 1HZ LYS 6 -18.775 7.132 -2.685 280 2HZ LYS 6 2HZ LYS 6 -18.410 7.838 -1.187 281 3HZ LYS 6 3HZ LYS 6 -17.835 8.542 -2.618 282 H LYS 7 H LYS 7 -13.818 5.620 2.655 283 HA LYS 7 HA LYS 7 -11.621 7.400 2.309 284 1HB LYS 7 1HB LYS 7 -12.720 6.505 4.972 285 2HB LYS 7 2HB LYS 7 -11.927 8.025 4.586 286 1HG LYS 7 1HG LYS 7 -14.704 7.131 3.909 287 2HG LYS 7 2HG LYS 7 -14.184 8.566 4.789 288 1HD LYS 7 1HD LYS 7 -13.716 8.059 1.850 289 2HD LYS 7 2HD LYS 7 -15.004 9.068 2.513 290 1HE LYS 7 1HE LYS 7 -12.060 9.555 2.956 291 2HE LYS 7 2HE LYS 7 -13.025 10.349 1.715 292 1HZ LYS 7 1HZ LYS 7 -14.504 10.867 3.850 293 2HZ LYS 7 2HZ LYS 7 -12.978 10.784 4.591 294 3HZ LYS 7 3HZ LYS 7 -13.250 11.884 3.328 295 H ARG 8 H ARG 8 -12.034 4.197 3.608 296 HA ARG 8 HA ARG 8 -9.521 3.899 4.858 297 1HB ARG 8 1HB ARG 8 -11.437 2.372 5.211 298 2HB ARG 8 2HB ARG 8 -11.283 1.813 3.551 299 1HG ARG 8 1HG ARG 8 -10.290 0.184 4.946 300 2HG ARG 8 2HG ARG 8 -8.978 1.030 4.123 301 1HD ARG 8 1HD ARG 8 -8.531 2.346 6.085 302 2HD ARG 8 2HD ARG 8 -9.942 1.672 6.897 303 HE ARG 8 HE ARG 8 -7.347 0.512 6.734 304 1HH1 ARG 8 1HH1 ARG 8 -10.761 -0.237 6.987 305 2HH1 ARG 8 2HH1 ARG 8 -10.502 -1.870 7.516 306 1HH2 ARG 8 1HH2 ARG 8 -6.994 -1.621 7.467 307 2HH2 ARG 8 2HH2 ARG 8 -8.364 -2.651 7.819 308 H VAL 9 H VAL 9 -10.727 3.175 1.620 309 HA VAL 9 HA VAL 9 -8.413 2.046 0.540 310 HB VAL 9 HB VAL 9 -10.631 3.607 -0.798 311 1HG1 VAL 9 1HG1 VAL 9 -8.242 2.236 -1.951 312 2HG1 VAL 9 2HG1 VAL 9 -9.761 2.260 -2.846 313 3HG1 VAL 9 3HG1 VAL 9 -8.974 3.776 -2.398 314 1HG2 VAL 9 1HG2 VAL 9 -10.096 0.653 -0.509 315 2HG2 VAL 9 2HG2 VAL 9 -11.416 1.576 0.213 316 3HG2 VAL 9 3HG2 VAL 9 -11.353 1.346 -1.534 317 H GLN 10 H GLN 10 -9.558 5.410 0.512 318 HA GLN 10 HA GLN 10 -7.433 6.535 -0.920 319 1HB GLN 10 1HB GLN 10 -9.211 7.743 1.202 320 2HB GLN 10 2HB GLN 10 -8.115 8.675 0.192 321 1HG GLN 10 1HG GLN 10 -10.369 6.976 -0.852 322 2HG GLN 10 2HG GLN 10 -10.469 8.713 -0.567 323 1HE2 GLN 10 1HE2 GLN 10 -9.219 9.508 -3.665 324 2HE2 GLN 10 2HE2 GLN 10 -10.142 9.924 -2.267 325 H ALA 11 H ALA 11 -7.851 6.095 2.573 326 HA ALA 11 HA ALA 11 -5.508 7.400 3.400 327 1HB ALA 11 1HB ALA 11 -7.617 6.138 4.646 328 2HB ALA 11 2HB ALA 11 -6.236 5.126 5.060 329 3HB ALA 11 3HB ALA 11 -6.213 6.847 5.445 330 H LEU 12 H LEU 12 -6.140 4.008 2.654 331 HA LEU 12 HA LEU 12 -3.568 3.036 3.249 332 1HB LEU 12 1HB LEU 12 -5.778 2.014 1.496 333 2HB LEU 12 2HB LEU 12 -4.271 1.149 1.690 334 HG LEU 12 HG LEU 12 -5.993 1.895 4.040 335 1HD1 LEU 12 1HD1 LEU 12 -6.155 -0.468 2.204 336 2HD1 LEU 12 2HD1 LEU 12 -6.624 -0.595 3.900 337 3HD1 LEU 12 3HD1 LEU 12 -7.456 0.540 2.837 338 1HD2 LEU 12 1HD2 LEU 12 -3.541 0.311 3.554 339 2HD2 LEU 12 2HD2 LEU 12 -4.008 1.278 4.952 340 3HD2 LEU 12 3HD2 LEU 12 -4.694 -0.332 4.724 341 H LYS 13 H LYS 13 -5.074 3.855 0.118 342 HA LYS 13 HA LYS 13 -2.849 3.344 -1.488 343 1HB LYS 13 1HB LYS 13 -5.279 5.050 -1.764 344 2HB LYS 13 2HB LYS 13 -3.973 5.295 -2.913 345 1HG LYS 13 1HG LYS 13 -5.761 3.729 -3.673 346 2HG LYS 13 2HG LYS 13 -4.130 3.055 -3.700 347 1HD LYS 13 1HD LYS 13 -4.537 1.801 -1.714 348 2HD LYS 13 2HD LYS 13 -6.062 2.639 -1.424 349 1HE LYS 13 1HE LYS 13 -6.462 0.413 -2.300 350 2HE LYS 13 2HE LYS 13 -6.995 1.637 -3.448 351 1HZ LYS 13 1HZ LYS 13 -4.801 1.293 -4.590 352 2HZ LYS 13 2HZ LYS 13 -4.571 -0.062 -3.599 353 3HZ LYS 13 3HZ LYS 13 -5.884 -0.010 -4.669 354 H ALA 14 H ALA 14 -3.681 6.234 0.371 355 HA ALA 14 HA ALA 14 -1.686 7.930 -0.693 356 1HB ALA 14 1HB ALA 14 -3.515 7.960 1.587 357 2HB ALA 14 2HB ALA 14 -1.982 8.772 1.909 358 3HB ALA 14 3HB ALA 14 -2.980 9.280 0.547 359 H ARG 15 H ARG 15 -1.701 5.632 1.987 360 HA ARG 15 HA ARG 15 0.992 6.184 2.815 361 1HB ARG 15 1HB ARG 15 -0.924 3.915 3.362 362 2HB ARG 15 2HB ARG 15 0.704 3.949 4.020 363 1HG ARG 15 1HG ARG 15 -1.321 6.115 4.494 364 2HG ARG 15 2HG ARG 15 -1.097 4.727 5.560 365 1HD ARG 15 1HD ARG 15 1.007 6.763 4.841 366 2HD ARG 15 2HD ARG 15 0.121 6.666 6.358 367 HE ARG 15 HE ARG 15 1.272 4.206 6.104 368 1HH1 ARG 15 1HH1 ARG 15 2.528 7.486 6.034 369 2HH1 ARG 15 2HH1 ARG 15 4.009 7.055 6.837 370 1HH2 ARG 15 1HH2 ARG 15 3.195 3.659 7.199 371 2HH2 ARG 15 2HH2 ARG 15 4.392 4.889 7.504 372 H ASN 16 H ASN 16 -0.594 3.701 0.900 373 HA ASN 16 HA ASN 16 1.585 2.059 0.377 374 1HB ASN 16 1HB ASN 16 -1.019 2.620 -0.996 375 2HB ASN 16 2HB ASN 16 0.149 1.557 -1.753 376 1HD2 ASN 16 1HD2 ASN 16 -1.009 -1.133 0.061 377 2HD2 ASN 16 2HD2 ASN 16 -0.445 -0.478 -1.435 378 H TYR 17 H TYR 17 0.389 4.913 -1.294 379 HA TYR 17 HA TYR 17 2.096 4.794 -3.521 380 1HB TYR 17 1HB TYR 17 0.017 6.252 -3.128 381 2HB TYR 17 2HB TYR 17 1.099 7.351 -2.282 382 HD1 TYR 17 HD1 TYR 17 1.115 5.451 -5.511 383 HD2 TYR 17 HD2 TYR 17 1.801 9.153 -3.531 384 HE1 TYR 17 HE1 TYR 17 1.714 6.482 -7.660 385 HE2 TYR 17 HE2 TYR 17 2.404 10.196 -5.677 386 HH TYR 17 HH TYR 17 3.384 8.839 -8.168 387 H ALA 18 H ALA 18 2.416 6.565 -0.436 388 HA ALA 18 HA ALA 18 4.969 7.652 -1.030 389 1HB ALA 18 1HB ALA 18 3.526 7.195 1.568 390 2HB ALA 18 2HB ALA 18 5.125 7.932 1.484 391 3HB ALA 18 3HB ALA 18 3.752 8.710 0.695 392 H ALA 19 H ALA 19 3.913 4.722 0.627 393 HA ALA 19 HA ALA 19 6.420 3.873 1.545 394 1HB ALA 19 1HB ALA 19 3.803 2.913 1.649 395 2HB ALA 19 2HB ALA 19 4.738 1.641 0.862 396 3HB ALA 19 3HB ALA 19 5.224 2.239 2.448 397 H LYS 20 H LYS 20 4.770 3.317 -1.553 398 HA LYS 20 HA LYS 20 6.646 1.460 -2.553 399 1HB LYS 20 1HB LYS 20 4.625 3.260 -3.829 400 2HB LYS 20 2HB LYS 20 5.774 2.384 -4.831 401 1HG LYS 20 1HG LYS 20 5.011 0.276 -3.831 402 2HG LYS 20 2HG LYS 20 3.823 1.175 -2.885 403 1HD LYS 20 1HD LYS 20 2.624 1.818 -4.800 404 2HD LYS 20 2HD LYS 20 3.942 1.348 -5.879 405 1HE LYS 20 1HE LYS 20 3.596 -1.018 -5.109 406 2HE LYS 20 2HE LYS 20 2.152 -0.459 -4.265 407 1HZ LYS 20 1HZ LYS 20 2.149 0.412 -6.969 408 2HZ LYS 20 2HZ LYS 20 2.326 -1.274 -6.888 409 3HZ LYS 20 3HZ LYS 20 1.003 -0.524 -6.143 410 H GLN 21 H GLN 21 6.430 4.984 -2.829 411 HA GLN 21 HA GLN 21 8.758 5.260 -4.449 412 1HB GLN 21 1HB GLN 21 7.031 7.113 -2.860 413 2HB GLN 21 2HB GLN 21 8.629 7.675 -3.329 414 1HG GLN 21 1HG GLN 21 6.873 8.363 -4.902 415 2HG GLN 21 2HG GLN 21 8.118 7.372 -5.655 416 1HE2 GLN 21 1HE2 GLN 21 4.276 6.306 -5.815 417 2HE2 GLN 21 2HE2 GLN 21 4.833 7.801 -5.159 418 H LYS 22 H LYS 22 8.182 4.773 -1.115 419 HA LYS 22 HA LYS 22 10.745 5.676 -0.171 420 1HB LYS 22 1HB LYS 22 8.288 4.865 0.974 421 2HB LYS 22 2HB LYS 22 9.487 3.710 1.527 422 1HG LYS 22 1HG LYS 22 9.823 6.686 1.778 423 2HG LYS 22 2HG LYS 22 9.106 5.672 3.031 424 1HD LYS 22 1HD LYS 22 11.186 4.323 3.075 425 2HD LYS 22 2HD LYS 22 11.899 5.433 1.905 426 1HE LYS 22 1HE LYS 22 11.705 7.263 3.471 427 2HE LYS 22 2HE LYS 22 10.872 6.223 4.624 428 1HZ LYS 22 1HZ LYS 22 13.238 4.936 4.060 429 2HZ LYS 22 2HZ LYS 22 13.666 6.568 4.213 430 3HZ LYS 22 3HZ LYS 22 12.855 5.781 5.473 431 H VAL 23 H VAL 23 9.175 2.585 -0.841 432 HA VAL 23 HA VAL 23 11.312 0.877 -0.247 433 HB VAL 23 HB VAL 23 9.123 0.540 -2.310 434 1HG1 VAL 23 1HG1 VAL 23 11.439 -0.925 -2.166 435 2HG1 VAL 23 2HG1 VAL 23 10.311 -1.886 -1.213 436 3HG1 VAL 23 3HG1 VAL 23 9.920 -1.465 -2.880 437 1HG2 VAL 23 1HG2 VAL 23 8.870 0.635 0.413 438 2HG2 VAL 23 2HG2 VAL 23 7.769 -0.201 -0.682 439 3HG2 VAL 23 3HG2 VAL 23 9.062 -1.094 0.116 440 H GLN 24 H GLN 24 10.369 2.423 -3.316 441 HA GLN 24 HA GLN 24 12.492 1.305 -4.799 442 1HB GLN 24 1HB GLN 24 11.919 2.832 -6.559 443 2HB GLN 24 2HB GLN 24 10.436 2.245 -5.826 444 1HG GLN 24 1HG GLN 24 10.186 4.304 -4.611 445 2HG GLN 24 2HG GLN 24 11.715 4.900 -5.253 446 1HE2 GLN 24 1HE2 GLN 24 9.574 4.411 -8.517 447 2HE2 GLN 24 2HE2 GLN 24 10.446 3.172 -7.685 448 H ALA 25 H ALA 25 12.201 4.327 -2.990 449 HA ALA 25 HA ALA 25 14.690 5.430 -3.852 450 1HB ALA 25 1HB ALA 25 12.722 6.002 -1.719 451 2HB ALA 25 2HB ALA 25 14.381 6.482 -1.368 452 3HB ALA 25 3HB ALA 25 13.568 7.101 -2.806 453 H LEU 26 H LEU 26 13.732 3.413 -1.112 454 HA LEU 26 HA LEU 26 16.339 3.263 -0.001 455 1HB LEU 26 1HB LEU 26 14.004 1.353 0.209 456 2HB LEU 26 2HB LEU 26 15.456 1.260 1.184 457 HG LEU 26 HG LEU 26 13.512 3.566 1.207 458 1HD1 LEU 26 1HD1 LEU 26 13.759 1.102 2.857 459 2HD1 LEU 26 2HD1 LEU 26 13.198 2.600 3.599 460 3HD1 LEU 26 3HD1 LEU 26 12.315 1.906 2.239 461 1HD2 LEU 26 1HD2 LEU 26 16.199 3.324 2.095 462 2HD2 LEU 26 2HD2 LEU 26 15.093 4.681 2.300 463 3HD2 LEU 26 3HD2 LEU 26 15.152 3.401 3.513 464 H ARG 27 H ARG 27 14.690 1.627 -2.597 465 HA ARG 27 HA ARG 27 16.426 -0.595 -2.814 466 1HB ARG 27 1HB ARG 27 14.107 0.194 -4.095 467 2HB ARG 27 2HB ARG 27 15.324 0.354 -5.355 468 1HG ARG 27 1HG ARG 27 14.487 -1.825 -5.570 469 2HG ARG 27 2HG ARG 27 16.046 -2.002 -4.762 470 1HD ARG 27 1HD ARG 27 14.755 -1.983 -2.582 471 2HD ARG 27 2HD ARG 27 13.296 -2.150 -3.553 472 HE ARG 27 HE ARG 27 15.190 -4.153 -4.241 473 1HH1 ARG 27 1HH1 ARG 27 12.871 -3.251 -1.785 474 2HH1 ARG 27 2HH1 ARG 27 12.625 -4.877 -1.214 475 1HH2 ARG 27 1HH2 ARG 27 14.879 -6.303 -3.514 476 2HH2 ARG 27 2HH2 ARG 27 13.775 -6.616 -2.209 477 H HIS 28 H HIS 28 16.482 2.683 -4.224 478 HA HIS 28 HA HIS 28 18.832 2.178 -5.752 479 1HB HIS 28 1HB HIS 28 18.342 4.877 -4.828 480 2HB HIS 28 2HB HIS 28 18.740 4.291 -6.399 481 HD1 HIS 28 HD1 HIS 28 16.283 3.068 -7.514 482 HD2 HIS 28 HD2 HIS 28 16.279 6.090 -4.687 483 HE1 HIS 28 HE1 HIS 28 14.065 4.272 -7.803 484 H LYS 29 H LYS 29 18.048 4.247 -3.093 485 HA LYS 29 HA LYS 29 20.482 5.136 -2.381 486 1HB LYS 29 1HB LYS 29 18.429 6.084 -1.544 487 2HB LYS 29 2HB LYS 29 18.083 4.622 -0.636 488 1HG LYS 29 1HG LYS 29 20.100 5.059 0.742 489 2HG LYS 29 2HG LYS 29 20.307 6.584 -0.122 490 1HD LYS 29 1HD LYS 29 18.244 7.432 0.713 491 2HD LYS 29 2HD LYS 29 17.787 5.855 1.360 492 1HE LYS 29 1HE LYS 29 18.529 7.307 3.151 493 2HE LYS 29 2HE LYS 29 19.666 5.978 2.943 494 1HZ LYS 29 1HZ LYS 29 20.096 8.629 1.689 495 2HZ LYS 29 2HZ LYS 29 20.631 8.275 3.259 496 3HZ LYS 29 3HZ LYS 29 21.229 7.391 1.940 497 H CYS 30 H CYS 30 19.126 2.015 -1.713 498 HA CYS 30 HA CYS 30 21.553 1.323 -0.195 499 1HB CYS 30 1HB CYS 30 18.763 0.660 0.745 500 2HB CYS 30 2HB CYS 30 20.264 0.184 1.533 501 H GLY 31 H GLY 31 18.580 -0.045 -1.648 502 1HA GLY 31 1HA GLY 31 19.215 -2.716 -1.636 503 2HA GLY 31 2HA GLY 31 18.278 -1.944 -2.900 504 1HN NH2 32 1HN NH2 32 20.485 -0.283 -3.809 505 2HN NH2 32 2HN NH2 32 21.596 -1.331 -4.632 Start of MODEL 18 1 1H ACE 0 1H ACE 0 -18.963 1.034 -5.601 2 2H ACE 0 2H ACE 0 -18.539 -0.593 -6.140 3 3H ACE 0 3H ACE 0 -17.462 0.286 -5.050 4 H GLU 1 H GLU 1 -19.060 -2.323 -4.876 5 HA GLU 1 HA GLU 1 -20.956 -1.906 -2.770 6 1HB GLU 1 1HB GLU 1 -21.236 -3.767 -4.306 7 2HB GLU 1 2HB GLU 1 -19.665 -4.412 -3.861 8 1HG GLU 1 1HG GLU 1 -21.350 -5.723 -2.806 9 2HG GLU 1 2HG GLU 1 -20.519 -4.781 -1.568 10 H VAL 2 H VAL 2 -20.755 -2.828 -0.614 11 HA VAL 2 HA VAL 2 -18.509 -1.982 0.798 12 HB VAL 2 HB VAL 2 -20.332 -4.219 1.683 13 1HG1 VAL 2 1HG1 VAL 2 -18.146 -3.013 2.906 14 2HG1 VAL 2 2HG1 VAL 2 -19.553 -2.286 3.675 15 3HG1 VAL 2 3HG1 VAL 2 -19.361 -4.040 3.671 16 1HG2 VAL 2 1HG2 VAL 2 -21.266 -1.830 0.820 17 2HG2 VAL 2 2HG2 VAL 2 -22.037 -2.803 2.072 18 3HG2 VAL 2 3HG2 VAL 2 -20.968 -1.477 2.524 19 H ALA 3 H ALA 3 -19.386 -5.269 -0.249 20 HA ALA 3 HA ALA 3 -17.194 -6.637 0.792 21 1HB ALA 3 1HB ALA 3 -19.409 -7.331 -0.629 22 2HB ALA 3 2HB ALA 3 -18.123 -7.628 -1.799 23 3HB ALA 3 3HB ALA 3 -18.084 -8.421 -0.223 24 H GLN 4 H GLN 4 -17.544 -4.914 -2.270 25 HA GLN 4 HA GLN 4 -15.106 -5.703 -3.451 26 1HB GLN 4 1HB GLN 4 -16.652 -3.132 -3.765 27 2HB GLN 4 2HB GLN 4 -15.374 -3.680 -4.841 28 1HG GLN 4 1HG GLN 4 -17.984 -5.108 -4.374 29 2HG GLN 4 2HG GLN 4 -17.611 -4.079 -5.758 30 1HE2 GLN 4 1HE2 GLN 4 -16.117 -6.609 -7.559 31 2HE2 GLN 4 2HE2 GLN 4 -16.826 -5.030 -7.489 32 H LEU 5 H LEU 5 -16.015 -2.920 -1.497 33 HA LEU 5 HA LEU 5 -13.485 -1.686 -1.458 34 1HB LEU 5 1HB LEU 5 -15.877 -1.510 0.353 35 2HB LEU 5 2HB LEU 5 -14.450 -0.507 0.562 36 HG LEU 5 HG LEU 5 -16.151 -0.547 -1.934 37 1HD1 LEU 5 1HD1 LEU 5 -16.324 0.995 0.586 38 2HD1 LEU 5 2HD1 LEU 5 -16.580 1.867 -0.924 39 3HD1 LEU 5 3HD1 LEU 5 -17.596 0.481 -0.523 40 1HD2 LEU 5 1HD2 LEU 5 -13.550 0.404 -1.456 41 2HD2 LEU 5 2HD2 LEU 5 -14.567 0.697 -2.865 42 3HD2 LEU 5 3HD2 LEU 5 -14.598 1.821 -1.507 43 H GLU 6 H GLU 6 -15.012 -4.134 0.554 44 HA GLU 6 HA GLU 6 -13.169 -4.165 2.682 45 1HB GLU 6 1HB GLU 6 -14.975 -6.261 1.486 46 2HB GLU 6 2HB GLU 6 -13.888 -6.652 2.810 47 1HG GLU 6 1HG GLU 6 -15.807 -4.368 3.015 48 2HG GLU 6 2HG GLU 6 -16.314 -6.024 3.347 49 H LYS 7 H LYS 7 -13.224 -5.803 -0.451 50 HA LYS 7 HA LYS 7 -10.882 -7.364 -0.090 51 1HB LYS 7 1HB LYS 7 -12.008 -6.238 -2.665 52 2HB LYS 7 2HB LYS 7 -10.881 -7.577 -2.524 53 1HG LYS 7 1HG LYS 7 -12.541 -8.969 -1.530 54 2HG LYS 7 2HG LYS 7 -13.673 -7.619 -1.398 55 1HD LYS 7 1HD LYS 7 -13.656 -7.423 -3.869 56 2HD LYS 7 2HD LYS 7 -12.615 -8.845 -3.939 57 1HE LYS 7 1HE LYS 7 -14.340 -10.198 -2.910 58 2HE LYS 7 2HE LYS 7 -15.383 -8.785 -2.747 59 1HZ LYS 7 1HZ LYS 7 -14.382 -9.765 -5.362 60 2HZ LYS 7 2HZ LYS 7 -15.860 -10.261 -4.696 61 3HZ LYS 7 3HZ LYS 7 -15.613 -8.630 -5.081 62 H GLU 8 H GLU 8 -11.525 -4.158 -1.331 63 HA GLU 8 HA GLU 8 -8.924 -3.531 -2.232 64 1HB GLU 8 1HB GLU 8 -11.083 -2.367 -2.821 65 2HB GLU 8 2HB GLU 8 -11.053 -1.632 -1.225 66 1HG GLU 8 1HG GLU 8 -10.239 -0.066 -2.794 67 2HG GLU 8 2HG GLU 8 -8.880 -0.600 -1.802 68 H VAL 9 H VAL 9 -10.629 -2.891 0.811 69 HA VAL 9 HA VAL 9 -8.564 -1.441 2.063 70 HB VAL 9 HB VAL 9 -10.832 -3.069 3.235 71 1HG1 VAL 9 1HG1 VAL 9 -8.733 -1.398 4.585 72 2HG1 VAL 9 2HG1 VAL 9 -10.319 -1.651 5.310 73 3HG1 VAL 9 3HG1 VAL 9 -9.269 -3.031 4.987 74 1HG2 VAL 9 1HG2 VAL 9 -10.539 -0.343 2.233 75 2HG2 VAL 9 2HG2 VAL 9 -11.993 -1.299 2.518 76 3HG2 VAL 9 3HG2 VAL 9 -11.236 -0.426 3.851 77 H ALA 10 H ALA 10 -9.446 -4.870 2.132 78 HA ALA 10 HA ALA 10 -7.369 -5.698 3.843 79 1HB ALA 10 1HB ALA 10 -9.485 -6.928 2.403 80 2HB ALA 10 2HB ALA 10 -7.995 -7.804 2.051 81 3HB ALA 10 3HB ALA 10 -8.520 -7.592 3.722 82 H GLN 11 H GLN 11 -7.528 -5.109 0.410 83 HA GLN 11 HA GLN 11 -5.120 -6.421 -0.317 84 1HB GLN 11 1HB GLN 11 -7.116 -5.503 -1.792 85 2HB GLN 11 2HB GLN 11 -6.164 -4.026 -1.786 86 1HG GLN 11 1HG GLN 11 -5.660 -5.276 -3.761 87 2HG GLN 11 2HG GLN 11 -4.252 -5.265 -2.703 88 1HE2 GLN 11 1HE2 GLN 11 -6.108 -8.806 -2.204 89 2HE2 GLN 11 2HE2 GLN 11 -6.789 -7.304 -1.672 90 H ALA 12 H ALA 12 -5.983 -3.090 0.480 91 HA ALA 12 HA ALA 12 -3.396 -2.012 0.117 92 1HB ALA 12 1HB ALA 12 -5.965 -1.050 0.845 93 2HB ALA 12 2HB ALA 12 -4.779 -0.453 2.007 94 3HB ALA 12 3HB ALA 12 -4.559 -0.145 0.284 95 H GLU 13 H GLU 13 -5.157 -3.133 2.977 96 HA GLU 13 HA GLU 13 -3.171 -2.477 4.845 97 1HB GLU 13 1HB GLU 13 -5.373 -4.529 4.879 98 2HB GLU 13 2HB GLU 13 -4.346 -4.204 6.273 99 1HG GLU 13 1HG GLU 13 -5.087 -1.760 5.944 100 2HG GLU 13 2HG GLU 13 -6.371 -2.444 4.951 101 H ALA 14 H ALA 14 -3.673 -5.313 2.819 102 HA ALA 14 HA ALA 14 -1.707 -6.954 4.036 103 1HB ALA 14 1HB ALA 14 -3.533 -7.240 1.958 104 2HB ALA 14 2HB ALA 14 -1.956 -7.394 1.181 105 3HB ALA 14 3HB ALA 14 -2.386 -8.454 2.524 106 H GLU 15 H GLU 15 -1.628 -4.738 1.254 107 HA GLU 15 HA GLU 15 1.096 -5.063 0.610 108 1HB GLU 15 1HB GLU 15 -0.678 -2.638 0.284 109 2HB GLU 15 2HB GLU 15 0.923 -2.793 -0.415 110 1HG GLU 15 1HG GLU 15 0.175 -4.628 -1.792 111 2HG GLU 15 2HG GLU 15 -1.420 -4.558 -1.042 112 H ASN 16 H ASN 16 -0.567 -2.575 2.488 113 HA ASN 16 HA ASN 16 1.513 -1.035 3.361 114 1HB ASN 16 1HB ASN 16 -1.042 -0.863 3.778 115 2HB ASN 16 2HB ASN 16 -0.717 -1.808 5.225 116 1HD2 ASN 16 1HD2 ASN 16 -0.343 2.091 5.378 117 2HD2 ASN 16 2HD2 ASN 16 -1.255 1.194 4.205 118 H TYR 17 H TYR 17 0.280 -3.961 4.936 119 HA TYR 17 HA TYR 17 2.018 -4.004 7.131 120 1HB TYR 17 1HB TYR 17 -0.060 -5.411 6.753 121 2HB TYR 17 2HB TYR 17 0.911 -6.421 5.693 122 HD1 TYR 17 HD1 TYR 17 2.729 -5.122 8.514 123 HD2 TYR 17 HD2 TYR 17 0.129 -8.244 7.257 124 HE1 TYR 17 HE1 TYR 17 3.429 -6.473 10.446 125 HE2 TYR 17 HE2 TYR 17 0.816 -9.600 9.185 126 HH TYR 17 HH TYR 17 3.518 -9.043 10.969 127 H GLN 18 H GLN 18 2.367 -5.293 3.861 128 HA GLN 18 HA GLN 18 4.873 -6.574 4.424 129 1HB GLN 18 1HB GLN 18 3.450 -5.997 1.821 130 2HB GLN 18 2HB GLN 18 4.936 -6.931 1.950 131 1HG GLN 18 1HG GLN 18 3.828 -8.606 3.278 132 2HG GLN 18 2HG GLN 18 2.356 -7.641 3.328 133 1HE2 GLN 18 1HE2 GLN 18 2.803 -10.296 0.459 134 2HE2 GLN 18 2HE2 GLN 18 3.658 -10.267 1.965 135 H LEU 19 H LEU 19 3.871 -3.466 3.169 136 HA LEU 19 HA LEU 19 6.349 -2.674 2.048 137 1HB LEU 19 1HB LEU 19 4.324 -0.842 3.334 138 2HB LEU 19 2HB LEU 19 5.517 -0.416 2.126 139 HG LEU 19 HG LEU 19 3.031 -2.067 1.737 140 1HD1 LEU 19 1HD1 LEU 19 3.831 0.705 1.184 141 2HD1 LEU 19 2HD1 LEU 19 2.970 -0.116 -0.115 142 3HD1 LEU 19 3HD1 LEU 19 2.235 0.018 1.485 143 1HD2 LEU 19 1HD2 LEU 19 5.449 -2.351 0.338 144 2HD2 LEU 19 2HD2 LEU 19 3.869 -3.015 -0.077 145 3HD2 LEU 19 3HD2 LEU 19 4.358 -1.447 -0.716 146 H GLU 20 H GLU 20 4.930 -2.223 5.269 147 HA GLU 20 HA GLU 20 7.065 -0.760 6.363 148 1HB GLU 20 1HB GLU 20 4.965 -2.514 7.621 149 2HB GLU 20 2HB GLU 20 6.167 -1.655 8.576 150 1HG GLU 20 1HG GLU 20 4.135 -0.415 6.733 151 2HG GLU 20 2HG GLU 20 4.091 -0.419 8.495 152 H GLN 21 H GLN 21 6.497 -4.225 6.081 153 HA GLN 21 HA GLN 21 8.654 -5.066 7.704 154 1HB GLN 21 1HB GLN 21 7.207 -6.430 5.431 155 2HB GLN 21 2HB GLN 21 8.455 -7.218 6.383 156 1HG GLN 21 1HG GLN 21 7.105 -6.895 8.400 157 2HG GLN 21 2HG GLN 21 5.849 -6.138 7.422 158 1HE2 GLN 21 1HE2 GLN 21 4.321 -9.142 6.760 159 2HE2 GLN 21 2HE2 GLN 21 4.242 -7.427 6.993 160 H GLU 22 H GLU 22 8.334 -4.498 4.226 161 HA GLU 22 HA GLU 22 10.954 -5.242 3.494 162 1HB GLU 22 1HB GLU 22 9.012 -4.978 1.937 163 2HB GLU 22 2HB GLU 22 9.142 -3.236 2.139 164 1HG GLU 22 1HG GLU 22 10.198 -3.787 0.110 165 2HG GLU 22 2HG GLU 22 11.474 -3.397 1.258 166 H VAL 23 H VAL 23 9.481 -2.153 4.389 167 HA VAL 23 HA VAL 23 11.690 -0.494 3.931 168 HB VAL 23 HB VAL 23 9.348 -0.269 5.820 169 1HG1 VAL 23 1HG1 VAL 23 11.403 0.870 6.754 170 2HG1 VAL 23 2HG1 VAL 23 11.344 1.933 5.346 171 3HG1 VAL 23 3HG1 VAL 23 10.000 1.904 6.487 172 1HG2 VAL 23 1HG2 VAL 23 9.848 0.399 3.078 173 2HG2 VAL 23 2HG2 VAL 23 8.348 0.526 3.998 174 3HG2 VAL 23 3HG2 VAL 23 9.496 1.866 3.990 175 H ALA 24 H ALA 24 10.673 -2.233 6.865 176 HA ALA 24 HA ALA 24 12.736 -1.382 8.560 177 1HB ALA 24 1HB ALA 24 10.985 -3.806 8.493 178 2HB ALA 24 2HB ALA 24 12.299 -3.695 9.665 179 3HB ALA 24 3HB ALA 24 11.020 -2.481 9.659 180 H GLN 25 H GLN 25 12.546 -4.060 6.284 181 HA GLN 25 HA GLN 25 14.995 -5.286 6.912 182 1HB GLN 25 1HB GLN 25 13.150 -6.260 5.502 183 2HB GLN 25 2HB GLN 25 13.675 -5.206 4.196 184 1HG GLN 25 1HG GLN 25 14.644 -7.301 3.772 185 2HG GLN 25 2HG GLN 25 15.943 -6.282 4.394 186 1HE2 GLN 25 1HE2 GLN 25 16.739 -8.528 6.887 187 2HE2 GLN 25 2HE2 GLN 25 17.213 -7.248 5.821 188 H LEU 26 H LEU 26 14.190 -3.012 4.272 189 HA LEU 26 HA LEU 26 16.803 -2.746 3.310 190 1HB LEU 26 1HB LEU 26 14.512 -0.793 3.171 191 2HB LEU 26 2HB LEU 26 15.996 -0.661 2.244 192 HG LEU 26 HG LEU 26 14.011 -2.928 2.039 193 1HD1 LEU 26 1HD1 LEU 26 13.548 -0.508 1.079 194 2HD1 LEU 26 2HD1 LEU 26 14.617 -1.079 -0.202 195 3HD1 LEU 26 3HD1 LEU 26 13.139 -1.965 0.167 196 1HD2 LEU 26 1HD2 LEU 26 16.619 -2.377 0.642 197 2HD2 LEU 26 2HD2 LEU 26 16.147 -3.811 1.556 198 3HD2 LEU 26 3HD2 LEU 26 15.397 -3.474 -0.001 199 H GLU 27 H GLU 27 15.100 -0.877 5.806 200 HA GLU 27 HA GLU 27 17.085 1.094 6.196 201 1HB GLU 27 1HB GLU 27 14.992 -0.091 8.018 202 2HB GLU 27 2HB GLU 27 16.100 1.158 8.571 203 1HG GLU 27 1HG GLU 27 14.409 1.543 6.131 204 2HG GLU 27 2HG GLU 27 13.776 1.843 7.747 205 H HIS 28 H HIS 28 16.631 -2.128 7.454 206 HA HIS 28 HA HIS 28 18.786 -2.073 9.320 207 1HB HIS 28 1HB HIS 28 16.950 -3.560 9.708 208 2HB HIS 28 2HB HIS 28 17.117 -4.281 8.116 209 HD1 HIS 28 HD1 HIS 28 19.703 -3.881 10.921 210 HD2 HIS 28 HD2 HIS 28 17.857 -6.773 8.571 211 HE1 HIS 28 HE1 HIS 28 20.786 -6.089 11.527 212 H GLU 29 H GLU 29 18.388 -3.210 5.991 213 HA GLU 29 HA GLU 29 20.939 -4.418 5.738 214 1HB GLU 29 1HB GLU 29 19.199 -3.206 3.582 215 2HB GLU 29 2HB GLU 29 20.551 -4.291 3.313 216 1HG GLU 29 1HG GLU 29 18.029 -5.000 4.791 217 2HG GLU 29 2HG GLU 29 18.377 -5.403 3.110 218 H CYS 30 H CYS 30 19.718 -1.193 5.203 219 HA CYS 30 HA CYS 30 22.126 -0.177 4.036 220 1HB CYS 30 1HB CYS 30 19.824 0.759 3.659 221 2HB CYS 30 2HB CYS 30 19.868 1.383 5.303 222 H GLY 31 H GLY 31 20.578 0.240 7.231 223 1HA GLY 31 1HA GLY 31 23.267 0.753 8.331 224 2HA GLY 31 2HA GLY 31 21.903 1.771 8.772 225 1HN NH2 32 1HN NH2 32 23.690 -0.895 9.622 226 2HN NH2 32 2HN NH2 32 22.587 -1.622 10.741 227 1H ACE 0 1H ACE 0 -20.546 -1.958 7.683 228 2H ACE 0 2H ACE 0 -19.657 -2.608 6.304 229 3H ACE 0 3H ACE 0 -21.375 -2.973 6.499 230 H GLU 1 H GLU 1 -19.659 0.109 6.873 231 HA GLU 1 HA GLU 1 -21.573 1.358 5.080 232 1HB GLU 1 1HB GLU 1 -21.195 2.488 7.173 233 2HB GLU 1 2HB GLU 1 -19.460 2.510 6.897 234 1HG GLU 1 1HG GLU 1 -20.486 4.692 6.514 235 2HG GLU 1 2HG GLU 1 -19.731 4.051 5.057 236 H VAL 2 H VAL 2 -21.151 1.983 3.081 237 HA VAL 2 HA VAL 2 -18.796 1.181 1.741 238 HB VAL 2 HB VAL 2 -21.070 2.989 0.907 239 1HG1 VAL 2 1HG1 VAL 2 -18.658 3.268 -0.206 240 2HG1 VAL 2 2HG1 VAL 2 -19.233 1.887 -1.138 241 3HG1 VAL 2 3HG1 VAL 2 -20.154 3.392 -1.130 242 1HG2 VAL 2 1HG2 VAL 2 -20.433 0.113 0.681 243 2HG2 VAL 2 2HG2 VAL 2 -21.995 0.923 0.820 244 3HG2 VAL 2 3HG2 VAL 2 -21.166 0.870 -0.733 245 H GLN 3 H GLN 3 -20.019 4.388 2.706 246 HA GLN 3 HA GLN 3 -17.860 5.903 1.756 247 1HB GLN 3 1HB GLN 3 -19.991 6.893 2.492 248 2HB GLN 3 2HB GLN 3 -19.636 6.436 4.152 249 1HG GLN 3 1HG GLN 3 -17.655 7.898 4.097 250 2HG GLN 3 2HG GLN 3 -18.101 8.397 2.467 251 1HE2 GLN 3 1HE2 GLN 3 -19.593 10.319 5.573 252 2HE2 GLN 3 2HE2 GLN 3 -18.218 9.269 5.600 253 H ALA 4 H ALA 4 -18.386 4.254 4.811 254 HA ALA 4 HA ALA 4 -16.177 5.173 6.248 255 1HB ALA 4 1HB ALA 4 -18.232 3.636 6.878 256 2HB ALA 4 2HB ALA 4 -17.065 2.353 6.569 257 3HB ALA 4 3HB ALA 4 -16.725 3.576 7.793 258 H LEU 5 H LEU 5 -16.489 2.509 3.945 259 HA LEU 5 HA LEU 5 -13.797 1.619 4.370 260 1HB LEU 5 1HB LEU 5 -15.863 0.894 2.313 261 2HB LEU 5 2HB LEU 5 -14.259 0.186 2.353 262 HG LEU 5 HG LEU 5 -16.354 -0.030 4.516 263 1HD1 LEU 5 1HD1 LEU 5 -16.732 -1.353 2.445 264 2HD1 LEU 5 2HD1 LEU 5 -15.186 -2.154 2.731 265 3HD1 LEU 5 3HD1 LEU 5 -16.500 -2.332 3.894 266 1HD2 LEU 5 1HD2 LEU 5 -13.554 -1.146 4.358 267 2HD2 LEU 5 2HD2 LEU 5 -14.144 0.058 5.505 268 3HD2 LEU 5 3HD2 LEU 5 -14.756 -1.596 5.568 269 H LYS 6 H LYS 6 -15.425 3.689 2.019 270 HA LYS 6 HA LYS 6 -13.345 3.809 0.130 271 1HB LYS 6 1HB LYS 6 -15.390 5.908 0.886 272 2HB LYS 6 2HB LYS 6 -14.351 5.992 -0.531 273 1HG LYS 6 1HG LYS 6 -15.353 3.948 -1.402 274 2HG LYS 6 2HG LYS 6 -16.383 3.843 0.025 275 1HD LYS 6 1HD LYS 6 -17.658 4.785 -1.772 276 2HD LYS 6 2HD LYS 6 -17.357 6.044 -0.576 277 1HE LYS 6 1HE LYS 6 -15.590 6.971 -1.935 278 2HE LYS 6 2HE LYS 6 -15.740 5.648 -3.092 279 1HZ LYS 6 1HZ LYS 6 -18.023 7.435 -2.493 280 2HZ LYS 6 2HZ LYS 6 -16.853 7.852 -3.652 281 3HZ LYS 6 3HZ LYS 6 -17.778 6.443 -3.849 282 H LYS 7 H LYS 7 -13.973 5.756 3.037 283 HA LYS 7 HA LYS 7 -11.708 7.443 2.686 284 1HB LYS 7 1HB LYS 7 -13.552 6.853 4.969 285 2HB LYS 7 2HB LYS 7 -12.049 7.706 5.286 286 1HG LYS 7 1HG LYS 7 -13.764 9.329 5.002 287 2HG LYS 7 2HG LYS 7 -12.721 9.391 3.579 288 1HD LYS 7 1HD LYS 7 -14.352 8.052 2.332 289 2HD LYS 7 2HD LYS 7 -15.389 7.984 3.759 290 1HE LYS 7 1HE LYS 7 -16.244 9.689 2.343 291 2HE LYS 7 2HE LYS 7 -15.467 10.484 3.711 292 1HZ LYS 7 1HZ LYS 7 -13.997 10.035 1.186 293 2HZ LYS 7 2HZ LYS 7 -15.018 11.378 1.374 294 3HZ LYS 7 3HZ LYS 7 -13.692 11.167 2.408 295 H ARG 8 H ARG 8 -12.249 4.321 4.157 296 HA ARG 8 HA ARG 8 -9.801 4.076 5.558 297 1HB ARG 8 1HB ARG 8 -11.736 2.584 5.926 298 2HB ARG 8 2HB ARG 8 -11.533 1.932 4.309 299 1HG ARG 8 1HG ARG 8 -10.580 0.348 5.742 300 2HG ARG 8 2HG ARG 8 -9.218 1.216 5.032 301 1HD ARG 8 1HD ARG 8 -9.000 2.561 7.047 302 2HD ARG 8 2HD ARG 8 -10.410 1.768 7.748 303 HE ARG 8 HE ARG 8 -8.509 -0.188 7.066 304 1HH1 ARG 8 1HH1 ARG 8 -9.019 2.373 9.413 305 2HH1 ARG 8 2HH1 ARG 8 -8.006 1.628 10.619 306 1HH2 ARG 8 1HH2 ARG 8 -7.216 -1.166 8.628 307 2HH2 ARG 8 2HH2 ARG 8 -6.953 -0.378 10.161 308 H VAL 9 H VAL 9 -10.853 3.167 2.299 309 HA VAL 9 HA VAL 9 -8.493 1.972 1.396 310 HB VAL 9 HB VAL 9 -10.610 3.487 -0.143 311 1HG1 VAL 9 1HG1 VAL 9 -8.141 2.117 -1.039 312 2HG1 VAL 9 2HG1 VAL 9 -9.602 1.864 -1.995 313 3HG1 VAL 9 3HG1 VAL 9 -8.991 3.498 -1.736 314 1HG2 VAL 9 1HG2 VAL 9 -10.212 0.588 0.533 315 2HG2 VAL 9 2HG2 VAL 9 -11.611 1.610 0.845 316 3HG2 VAL 9 3HG2 VAL 9 -11.239 1.106 -0.805 317 H GLN 10 H GLN 10 -9.593 5.348 1.164 318 HA GLN 10 HA GLN 10 -7.357 6.325 -0.228 319 1HB GLN 10 1HB GLN 10 -9.228 7.776 1.652 320 2HB GLN 10 2HB GLN 10 -8.095 8.553 0.555 321 1HG GLN 10 1HG GLN 10 -10.420 6.812 -0.241 322 2HG GLN 10 2HG GLN 10 -10.346 8.568 -0.350 323 1HE2 GLN 10 1HE2 GLN 10 -9.003 8.501 -3.520 324 2HE2 GLN 10 2HE2 GLN 10 -9.919 9.313 -2.292 325 H ALA 11 H ALA 11 -8.034 6.071 3.240 326 HA ALA 11 HA ALA 11 -5.744 7.437 4.149 327 1HB ALA 11 1HB ALA 11 -7.681 5.528 5.352 328 2HB ALA 11 2HB ALA 11 -6.166 5.830 6.205 329 3HB ALA 11 3HB ALA 11 -7.257 7.167 5.841 330 H LEU 12 H LEU 12 -6.361 4.053 3.396 331 HA LEU 12 HA LEU 12 -3.829 3.087 4.214 332 1HB LEU 12 1HB LEU 12 -5.953 2.011 2.396 333 2HB LEU 12 2HB LEU 12 -4.444 1.162 2.640 334 HG LEU 12 HG LEU 12 -6.238 1.923 4.929 335 1HD1 LEU 12 1HD1 LEU 12 -7.399 0.474 3.222 336 2HD1 LEU 12 2HD1 LEU 12 -6.176 -0.753 3.553 337 3HD1 LEU 12 3HD1 LEU 12 -7.257 -0.216 4.839 338 1HD2 LEU 12 1HD2 LEU 12 -3.642 0.931 4.788 339 2HD2 LEU 12 2HD2 LEU 12 -4.697 0.943 6.201 340 3HD2 LEU 12 3HD2 LEU 12 -4.644 -0.476 5.156 341 H LYS 13 H LYS 13 -5.166 3.829 0.993 342 HA LYS 13 HA LYS 13 -2.879 3.277 -0.492 343 1HB LYS 13 1HB LYS 13 -5.307 4.904 -0.890 344 2HB LYS 13 2HB LYS 13 -3.934 5.350 -1.891 345 1HG LYS 13 1HG LYS 13 -5.480 3.734 -2.966 346 2HG LYS 13 2HG LYS 13 -3.816 3.160 -2.846 347 1HD LYS 13 1HD LYS 13 -4.414 1.812 -0.898 348 2HD LYS 13 2HD LYS 13 -6.071 2.411 -0.982 349 1HE LYS 13 1HE LYS 13 -5.864 0.175 -1.969 350 2HE LYS 13 2HE LYS 13 -6.364 1.373 -3.161 351 1HZ LYS 13 1HZ LYS 13 -3.502 0.743 -2.865 352 2HZ LYS 13 2HZ LYS 13 -4.496 -0.334 -3.710 353 3HZ LYS 13 3HZ LYS 13 -4.350 1.276 -4.232 354 H ALA 14 H ALA 14 -3.746 6.197 1.286 355 HA ALA 14 HA ALA 14 -1.639 7.833 0.351 356 1HB ALA 14 1HB ALA 14 -3.756 8.290 1.932 357 2HB ALA 14 2HB ALA 14 -2.500 8.158 3.164 358 3HB ALA 14 3HB ALA 14 -2.351 9.355 1.878 359 H ARG 15 H ARG 15 -1.915 5.663 3.141 360 HA ARG 15 HA ARG 15 0.720 6.060 4.131 361 1HB ARG 15 1HB ARG 15 -1.283 3.829 4.472 362 2HB ARG 15 2HB ARG 15 0.292 3.802 5.247 363 1HG ARG 15 1HG ARG 15 -1.675 6.037 5.621 364 2HG ARG 15 2HG ARG 15 -1.623 4.607 6.655 365 1HD ARG 15 1HD ARG 15 0.809 5.134 7.055 366 2HD ARG 15 2HD ARG 15 0.525 6.672 6.243 367 HE ARG 15 HE ARG 15 -1.384 6.367 8.277 368 1HH1 ARG 15 1HH1 ARG 15 2.052 6.878 7.866 369 2HH1 ARG 15 2HH1 ARG 15 2.251 7.677 9.398 370 1HH2 ARG 15 1HH2 ARG 15 -1.146 7.451 10.273 371 2HH2 ARG 15 2HH2 ARG 15 0.428 7.995 10.768 372 H ASN 16 H ASN 16 -0.761 3.709 1.992 373 HA ASN 16 HA ASN 16 1.421 2.008 1.612 374 1HB ASN 16 1HB ASN 16 -1.060 2.646 0.047 375 2HB ASN 16 2HB ASN 16 0.150 1.577 -0.633 376 1HD2 ASN 16 1HD2 ASN 16 -1.241 -1.133 0.984 377 2HD2 ASN 16 2HD2 ASN 16 -0.508 -0.454 -0.427 378 H TYR 17 H TYR 17 0.375 4.901 -0.122 379 HA TYR 17 HA TYR 17 2.314 4.809 -2.170 380 1HB TYR 17 1HB TYR 17 0.172 6.279 -1.907 381 2HB TYR 17 2HB TYR 17 1.232 7.376 -1.039 382 HD1 TYR 17 HD1 TYR 17 3.218 5.832 -3.452 383 HD2 TYR 17 HD2 TYR 17 0.138 8.740 -3.072 384 HE1 TYR 17 HE1 TYR 17 3.889 6.820 -5.602 385 HE2 TYR 17 HE2 TYR 17 0.795 9.732 -5.221 386 HH TYR 17 HH TYR 17 3.277 9.678 -6.606 387 H ALA 18 H ALA 18 2.242 6.401 0.987 388 HA ALA 18 HA ALA 18 4.770 7.638 0.818 389 1HB ALA 18 1HB ALA 18 2.811 8.019 2.471 390 2HB ALA 18 2HB ALA 18 3.591 6.753 3.420 391 3HB ALA 18 3HB ALA 18 4.469 8.235 3.035 392 H ALA 19 H ALA 19 3.749 4.439 1.852 393 HA ALA 19 HA ALA 19 6.326 3.729 2.918 394 1HB ALA 19 1HB ALA 19 3.926 2.019 2.275 395 2HB ALA 19 2HB ALA 19 5.368 1.471 3.128 396 3HB ALA 19 3HB ALA 19 4.339 2.708 3.846 397 H LYS 20 H LYS 20 4.588 3.228 -0.110 398 HA LYS 20 HA LYS 20 6.339 1.367 -1.282 399 1HB LYS 20 1HB LYS 20 4.442 3.403 -2.411 400 2HB LYS 20 2HB LYS 20 5.476 2.458 -3.474 401 1HG LYS 20 1HG LYS 20 4.459 0.436 -2.825 402 2HG LYS 20 2HG LYS 20 3.653 1.197 -1.454 403 1HD LYS 20 1HD LYS 20 2.274 2.505 -2.955 404 2HD LYS 20 2HD LYS 20 3.113 1.824 -4.352 405 1HE LYS 20 1HE LYS 20 1.660 0.129 -2.340 406 2HE LYS 20 2HE LYS 20 0.861 0.800 -3.757 407 1HZ LYS 20 1HZ LYS 20 2.825 -0.331 -5.004 408 2HZ LYS 20 2HZ LYS 20 2.928 -1.285 -3.606 409 3HZ LYS 20 3HZ LYS 20 1.489 -1.255 -4.507 410 H GLN 21 H GLN 21 6.291 4.919 -1.419 411 HA GLN 21 HA GLN 21 8.585 5.119 -3.066 412 1HB GLN 21 1HB GLN 21 8.599 7.467 -2.512 413 2HB GLN 21 2HB GLN 21 6.948 6.942 -2.803 414 1HG GLN 21 1HG GLN 21 6.917 6.647 -0.201 415 2HG GLN 21 2HG GLN 21 8.248 7.804 -0.274 416 1HE2 GLN 21 1HE2 GLN 21 4.968 9.279 -2.134 417 2HE2 GLN 21 2HE2 GLN 21 5.731 7.813 -2.651 418 H LYS 22 H LYS 22 8.118 4.612 0.322 419 HA LYS 22 HA LYS 22 10.729 5.341 1.207 420 1HB LYS 22 1HB LYS 22 8.445 3.777 2.332 421 2HB LYS 22 2HB LYS 22 10.030 3.526 3.040 422 1HG LYS 22 1HG LYS 22 8.784 6.245 2.750 423 2HG LYS 22 2HG LYS 22 8.570 5.222 4.177 424 1HD LYS 22 1HD LYS 22 11.236 6.105 3.081 425 2HD LYS 22 2HD LYS 22 10.396 6.888 4.419 426 1HE LYS 22 1HE LYS 22 11.241 3.993 4.380 427 2HE LYS 22 2HE LYS 22 12.163 5.291 5.135 428 1HZ LYS 22 1HZ LYS 22 10.012 5.720 6.437 429 2HZ LYS 22 2HZ LYS 22 9.555 4.159 5.948 430 3HZ LYS 22 3HZ LYS 22 10.961 4.387 6.873 431 H VAL 23 H VAL 23 9.174 2.299 0.289 432 HA VAL 23 HA VAL 23 11.368 0.597 0.634 433 HB VAL 23 HB VAL 23 9.163 0.376 -1.435 434 1HG1 VAL 23 1HG1 VAL 23 11.218 -1.062 -1.757 435 2HG1 VAL 23 2HG1 VAL 23 10.779 -1.864 -0.250 436 3HG1 VAL 23 3HG1 VAL 23 9.681 -1.918 -1.630 437 1HG2 VAL 23 1HG2 VAL 23 9.214 -0.086 1.467 438 2HG2 VAL 23 2HG2 VAL 23 7.858 0.241 0.388 439 3HG2 VAL 23 3HG2 VAL 23 8.505 -1.393 0.515 440 H GLN 24 H GLN 24 10.263 2.365 -2.243 441 HA GLN 24 HA GLN 24 12.326 1.500 -3.957 442 1HB GLN 24 1HB GLN 24 10.678 4.033 -4.064 443 2HB GLN 24 2HB GLN 24 11.668 3.412 -5.381 444 1HG GLN 24 1HG GLN 24 10.276 1.427 -5.516 445 2HG GLN 24 2HG GLN 24 9.306 2.001 -4.159 446 1HE2 GLN 24 1HE2 GLN 24 8.349 3.068 -7.842 447 2HE2 GLN 24 2HE2 GLN 24 9.428 1.784 -7.424 448 H ALA 25 H ALA 25 12.101 4.236 -1.746 449 HA ALA 25 HA ALA 25 14.468 5.529 -2.650 450 1HB ALA 25 1HB ALA 25 12.463 6.044 -0.724 451 2HB ALA 25 2HB ALA 25 14.017 6.091 0.109 452 3HB ALA 25 3HB ALA 25 13.736 7.126 -1.291 453 H LEU 26 H LEU 26 13.772 3.352 0.049 454 HA LEU 26 HA LEU 26 16.388 3.232 1.079 455 1HB LEU 26 1HB LEU 26 14.177 1.179 1.172 456 2HB LEU 26 2HB LEU 26 15.621 1.145 2.166 457 HG LEU 26 HG LEU 26 13.526 3.315 2.245 458 1HD1 LEU 26 1HD1 LEU 26 13.963 0.838 3.872 459 2HD1 LEU 26 2HD1 LEU 26 13.186 2.261 4.569 460 3HD1 LEU 26 3HD1 LEU 26 12.473 1.465 3.167 461 1HD2 LEU 26 1HD2 LEU 26 16.084 2.825 3.715 462 2HD2 LEU 26 2HD2 LEU 26 15.516 4.304 2.941 463 3HD2 LEU 26 3HD2 LEU 26 14.780 3.755 4.448 464 H ARG 27 H ARG 27 14.685 1.220 -1.300 465 HA ARG 27 HA ARG 27 16.779 -0.644 -1.662 466 1HB ARG 27 1HB ARG 27 14.169 -0.480 -2.384 467 2HB ARG 27 2HB ARG 27 14.959 -0.131 -3.914 468 1HG ARG 27 1HG ARG 27 15.996 -2.217 -3.991 469 2HG ARG 27 2HG ARG 27 15.709 -2.519 -2.272 470 1HD ARG 27 1HD ARG 27 13.387 -2.801 -2.617 471 2HD ARG 27 2HD ARG 27 13.488 -2.179 -4.261 472 HE ARG 27 HE ARG 27 14.071 -4.275 -4.969 473 1HH1 ARG 27 1HH1 ARG 27 14.526 -4.100 -1.497 474 2HH1 ARG 27 2HH1 ARG 27 15.010 -5.760 -1.333 475 1HH2 ARG 27 1HH2 ARG 27 14.663 -6.471 -4.771 476 2HH2 ARG 27 2HH2 ARG 27 15.076 -7.122 -3.205 477 H HIS 28 H HIS 28 16.270 2.543 -2.780 478 HA HIS 28 HA HIS 28 18.026 2.293 -5.076 479 1HB HIS 28 1HB HIS 28 16.066 3.841 -5.093 480 2HB HIS 28 2HB HIS 28 16.841 4.775 -3.817 481 HD1 HIS 28 HD1 HIS 28 17.807 3.601 -7.335 482 HD2 HIS 28 HD2 HIS 28 18.166 6.869 -4.788 483 HE1 HIS 28 HE1 HIS 28 19.059 5.385 -8.628 484 H LYS 29 H LYS 29 17.988 3.835 -1.905 485 HA LYS 29 HA LYS 29 20.608 4.902 -2.018 486 1HB LYS 29 1HB LYS 29 18.809 5.700 -0.509 487 2HB LYS 29 2HB LYS 29 18.929 4.199 0.392 488 1HG LYS 29 1HG LYS 29 21.263 4.760 0.952 489 2HG LYS 29 2HG LYS 29 21.061 6.304 0.122 490 1HD LYS 29 1HD LYS 29 19.153 6.785 1.670 491 2HD LYS 29 2HD LYS 29 19.592 5.333 2.569 492 1HE LYS 29 1HE LYS 29 20.566 7.237 3.662 493 2HE LYS 29 2HE LYS 29 21.851 6.290 2.913 494 1HZ LYS 29 1HZ LYS 29 20.774 8.355 1.215 495 2HZ LYS 29 2HZ LYS 29 21.517 8.945 2.618 496 3HZ LYS 29 3HZ LYS 29 22.386 7.960 1.547 497 H CYS 30 H CYS 30 19.270 2.001 -0.502 498 HA CYS 30 HA CYS 30 21.947 0.798 -0.541 499 1HB CYS 30 1HB CYS 30 20.094 0.904 1.847 500 2HB CYS 30 2HB CYS 30 21.480 -0.173 1.733 501 H GLY 31 H GLY 31 20.808 -0.109 -2.462 502 1HA GLY 31 1HA GLY 31 19.992 -2.771 -1.925 503 2HA GLY 31 2HA GLY 31 18.599 -1.786 -2.360 504 1HN NH2 32 1HN NH2 32 19.282 -3.885 -3.939 505 2HN NH2 32 2HN NH2 32 19.938 -3.316 -5.442 Start of MODEL 19 1 1H ACE 0 1H ACE 0 -24.550 0.246 -2.155 2 2H ACE 0 2H ACE 0 -23.308 0.791 -3.288 3 3H ACE 0 3H ACE 0 -23.088 1.032 -1.551 4 H GLU 1 H GLU 1 -21.431 -0.422 -3.557 5 HA GLU 1 HA GLU 1 -21.679 -3.185 -2.678 6 1HB GLU 1 1HB GLU 1 -19.801 -1.965 -4.678 7 2HB GLU 1 2HB GLU 1 -19.896 -3.671 -4.292 8 1HG GLU 1 1HG GLU 1 -21.192 -3.564 -6.168 9 2HG GLU 1 2HG GLU 1 -22.364 -3.417 -4.858 10 H VAL 2 H VAL 2 -20.955 -3.410 -0.692 11 HA VAL 2 HA VAL 2 -18.529 -2.168 0.234 12 HB VAL 2 HB VAL 2 -20.069 -4.459 1.475 13 1HG1 VAL 2 1HG1 VAL 2 -17.592 -3.546 2.137 14 2HG1 VAL 2 2HG1 VAL 2 -18.623 -2.595 3.205 15 3HG1 VAL 2 3HG1 VAL 2 -18.699 -4.360 3.241 16 1HG2 VAL 2 1HG2 VAL 2 -20.523 -1.521 1.536 17 2HG2 VAL 2 2HG2 VAL 2 -21.688 -2.845 1.501 18 3HG2 VAL 2 3HG2 VAL 2 -20.837 -2.455 2.997 19 H ALA 3 H ALA 3 -19.611 -5.224 -1.039 20 HA ALA 3 HA ALA 3 -17.353 -6.809 -0.591 21 1HB ALA 3 1HB ALA 3 -19.778 -6.946 -2.141 22 2HB ALA 3 2HB ALA 3 -18.417 -7.658 -3.008 23 3HB ALA 3 3HB ALA 3 -18.840 -8.242 -1.398 24 H GLN 4 H GLN 4 -18.209 -4.807 -3.441 25 HA GLN 4 HA GLN 4 -15.943 -5.462 -4.972 26 1HB GLN 4 1HB GLN 4 -17.520 -2.901 -4.910 27 2HB GLN 4 2HB GLN 4 -16.353 -3.319 -6.155 28 1HG GLN 4 1HG GLN 4 -18.845 -4.888 -5.538 29 2HG GLN 4 2HG GLN 4 -18.681 -3.719 -6.847 30 1HE2 GLN 4 1HE2 GLN 4 -17.445 -6.056 -9.045 31 2HE2 GLN 4 2HE2 GLN 4 -18.303 -4.586 -8.733 32 H LEU 5 H LEU 5 -16.482 -2.833 -2.688 33 HA LEU 5 HA LEU 5 -13.940 -1.658 -2.993 34 1HB LEU 5 1HB LEU 5 -16.097 -1.468 -0.931 35 2HB LEU 5 2HB LEU 5 -14.571 -0.620 -0.729 36 HG LEU 5 HG LEU 5 -16.330 -0.278 -3.151 37 1HD1 LEU 5 1HD1 LEU 5 -16.731 0.661 -0.480 38 2HD1 LEU 5 2HD1 LEU 5 -16.407 2.017 -1.558 39 3HD1 LEU 5 3HD1 LEU 5 -17.729 0.905 -1.913 40 1HD2 LEU 5 1HD2 LEU 5 -13.964 0.321 -3.414 41 2HD2 LEU 5 2HD2 LEU 5 -15.010 1.738 -3.485 42 3HD2 LEU 5 3HD2 LEU 5 -14.089 1.395 -2.020 43 H GLU 6 H GLU 6 -15.178 -4.213 -0.926 44 HA GLU 6 HA GLU 6 -13.041 -4.335 0.908 45 1HB GLU 6 1HB GLU 6 -15.039 -6.346 -0.097 46 2HB GLU 6 2HB GLU 6 -13.705 -6.875 0.915 47 1HG GLU 6 1HG GLU 6 -15.694 -4.755 1.688 48 2HG GLU 6 2HG GLU 6 -15.798 -6.453 2.157 49 H LYS 7 H LYS 7 -13.555 -5.749 -2.286 50 HA LYS 7 HA LYS 7 -11.148 -7.280 -2.327 51 1HB LYS 7 1HB LYS 7 -12.803 -6.193 -4.615 52 2HB LYS 7 2HB LYS 7 -11.530 -7.397 -4.769 53 1HG LYS 7 1HG LYS 7 -12.795 -8.955 -3.418 54 2HG LYS 7 2HG LYS 7 -14.045 -7.737 -3.156 55 1HD LYS 7 1HD LYS 7 -14.474 -7.684 -5.576 56 2HD LYS 7 2HD LYS 7 -13.264 -8.949 -5.805 57 1HE LYS 7 1HE LYS 7 -15.540 -9.864 -5.776 58 2HE LYS 7 2HE LYS 7 -14.573 -10.470 -4.432 59 1HZ LYS 7 1HZ LYS 7 -16.025 -8.074 -3.811 60 2HZ LYS 7 2HZ LYS 7 -17.035 -9.372 -4.214 61 3HZ LYS 7 3HZ LYS 7 -15.915 -9.525 -2.945 62 H GLU 8 H GLU 8 -12.012 -4.026 -3.305 63 HA GLU 8 HA GLU 8 -9.569 -3.363 -4.580 64 1HB GLU 8 1HB GLU 8 -11.677 -2.155 -4.953 65 2HB GLU 8 2HB GLU 8 -11.665 -1.612 -3.285 66 1HG GLU 8 1HG GLU 8 -10.965 0.178 -4.657 67 2HG GLU 8 2HG GLU 8 -9.563 -0.390 -3.753 68 H VAL 9 H VAL 9 -10.806 -2.890 -1.284 69 HA VAL 9 HA VAL 9 -8.552 -1.477 -0.315 70 HB VAL 9 HB VAL 9 -10.663 -3.087 1.153 71 1HG1 VAL 9 1HG1 VAL 9 -8.576 -3.025 2.455 72 2HG1 VAL 9 2HG1 VAL 9 -8.547 -1.269 2.318 73 3HG1 VAL 9 3HG1 VAL 9 -9.845 -2.060 3.213 74 1HG2 VAL 9 1HG2 VAL 9 -11.487 -1.060 0.063 75 2HG2 VAL 9 2HG2 VAL 9 -11.500 -0.877 1.818 76 3HG2 VAL 9 3HG2 VAL 9 -10.235 -0.107 0.861 77 H ALA 10 H ALA 10 -9.464 -4.892 -0.294 78 HA ALA 10 HA ALA 10 -7.200 -5.825 1.119 79 1HB ALA 10 1HB ALA 10 -9.524 -6.955 -0.005 80 2HB ALA 10 2HB ALA 10 -8.147 -7.817 -0.694 81 3HB ALA 10 3HB ALA 10 -8.342 -7.725 1.056 82 H GLN 11 H GLN 11 -7.716 -4.898 -2.161 83 HA GLN 11 HA GLN 11 -5.543 -6.294 -3.355 84 1HB GLN 11 1HB GLN 11 -7.614 -5.098 -4.444 85 2HB GLN 11 2HB GLN 11 -6.593 -3.668 -4.377 86 1HG GLN 11 1HG GLN 11 -6.343 -4.587 -6.531 87 2HG GLN 11 2HG GLN 11 -4.863 -4.968 -5.649 88 1HE2 GLN 11 1HE2 GLN 11 -5.166 -8.328 -6.413 89 2HE2 GLN 11 2HE2 GLN 11 -4.163 -6.930 -6.176 90 H ALA 12 H ALA 12 -6.044 -2.950 -2.286 91 HA ALA 12 HA ALA 12 -3.375 -2.122 -2.712 92 1HB ALA 12 1HB ALA 12 -5.599 -0.979 -1.059 93 2HB ALA 12 2HB ALA 12 -4.016 -0.216 -1.196 94 3HB ALA 12 3HB ALA 12 -5.016 -0.435 -2.633 95 H GLU 13 H GLU 13 -5.116 -3.268 0.145 96 HA GLU 13 HA GLU 13 -3.130 -2.915 2.066 97 1HB GLU 13 1HB GLU 13 -5.466 -4.741 1.772 98 2HB GLU 13 2HB GLU 13 -4.303 -5.083 3.044 99 1HG GLU 13 1HG GLU 13 -5.629 -2.412 2.713 100 2HG GLU 13 2HG GLU 13 -6.298 -3.710 3.702 101 H ALA 14 H ALA 14 -3.699 -5.656 -0.120 102 HA ALA 14 HA ALA 14 -1.735 -7.363 0.924 103 1HB ALA 14 1HB ALA 14 -3.595 -7.551 -1.067 104 2HB ALA 14 2HB ALA 14 -2.086 -7.520 -1.982 105 3HB ALA 14 3HB ALA 14 -2.340 -8.747 -0.739 106 H GLU 15 H GLU 15 -1.547 -5.024 -1.765 107 HA GLU 15 HA GLU 15 1.211 -5.478 -2.255 108 1HB GLU 15 1HB GLU 15 -0.665 -3.243 -2.992 109 2HB GLU 15 2HB GLU 15 1.051 -3.162 -3.374 110 1HG GLU 15 1HG GLU 15 0.869 -5.216 -4.661 111 2HG GLU 15 2HG GLU 15 -0.843 -5.311 -4.265 112 H ASN 16 H ASN 16 -0.564 -3.051 -0.381 113 HA ASN 16 HA ASN 16 1.549 -1.455 0.439 114 1HB ASN 16 1HB ASN 16 -0.973 -1.176 0.877 115 2HB ASN 16 2HB ASN 16 -0.727 -2.217 2.269 116 1HD2 ASN 16 1HD2 ASN 16 -0.107 1.638 2.633 117 2HD2 ASN 16 2HD2 ASN 16 -1.027 0.875 1.379 118 H TYR 17 H TYR 17 0.300 -4.437 1.860 119 HA TYR 17 HA TYR 17 1.951 -4.628 4.105 120 1HB TYR 17 1HB TYR 17 0.064 -6.147 3.768 121 2HB TYR 17 2HB TYR 17 0.829 -6.815 2.332 122 HD1 TYR 17 HD1 TYR 17 1.632 -6.304 5.956 123 HD2 TYR 17 HD2 TYR 17 1.914 -8.836 2.544 124 HE1 TYR 17 HE1 TYR 17 2.758 -8.012 7.318 125 HE2 TYR 17 HE2 TYR 17 3.033 -10.544 3.901 126 HH TYR 17 HH TYR 17 4.216 -10.827 5.882 127 H GLN 18 H GLN 18 2.424 -5.725 0.791 128 HA GLN 18 HA GLN 18 4.978 -6.900 1.242 129 1HB GLN 18 1HB GLN 18 3.598 -6.037 -1.303 130 2HB GLN 18 2HB GLN 18 5.102 -6.947 -1.252 131 1HG GLN 18 1HG GLN 18 3.975 -8.787 -0.142 132 2HG GLN 18 2HG GLN 18 2.474 -7.867 -0.116 133 1HE2 GLN 18 1HE2 GLN 18 3.337 -10.148 -3.237 134 2HE2 GLN 18 2HE2 GLN 18 4.131 -10.216 -1.696 135 H LEU 19 H LEU 19 3.863 -3.725 0.237 136 HA LEU 19 HA LEU 19 6.385 -2.754 -0.622 137 1HB LEU 19 1HB LEU 19 4.129 -1.106 0.513 138 2HB LEU 19 2HB LEU 19 5.420 -0.548 -0.526 139 HG LEU 19 HG LEU 19 3.073 -2.267 -1.268 140 1HD1 LEU 19 1HD1 LEU 19 4.020 0.478 -1.931 141 2HD1 LEU 19 2HD1 LEU 19 3.000 -0.407 -3.065 142 3HD1 LEU 19 3HD1 LEU 19 2.420 -0.069 -1.434 143 1HD2 LEU 19 1HD2 LEU 19 5.606 -1.792 -2.808 144 2HD2 LEU 19 2HD2 LEU 19 4.838 -3.328 -2.408 145 3HD2 LEU 19 3HD2 LEU 19 4.087 -2.246 -3.582 146 H GLU 20 H GLU 20 4.603 -2.421 2.457 147 HA GLU 20 HA GLU 20 6.573 -0.960 3.830 148 1HB GLU 20 1HB GLU 20 4.533 -2.929 4.871 149 2HB GLU 20 2HB GLU 20 5.547 -1.940 5.906 150 1HG GLU 20 1HG GLU 20 4.544 0.069 4.723 151 2HG GLU 20 2HG GLU 20 3.364 -1.060 4.055 152 H GLN 21 H GLN 21 6.047 -4.398 3.431 153 HA GLN 21 HA GLN 21 8.033 -5.368 5.152 154 1HB GLN 21 1HB GLN 21 6.207 -6.716 4.222 155 2HB GLN 21 2HB GLN 21 6.900 -6.558 2.617 156 1HG GLN 21 1HG GLN 21 8.736 -7.922 3.167 157 2HG GLN 21 2HG GLN 21 8.363 -7.847 4.892 158 1HE2 GLN 21 1HE2 GLN 21 6.758 -10.701 2.625 159 2HE2 GLN 21 2HE2 GLN 21 8.012 -9.631 2.097 160 H GLU 22 H GLU 22 8.133 -4.458 1.729 161 HA GLU 22 HA GLU 22 10.843 -5.257 1.345 162 1HB GLU 22 1HB GLU 22 9.107 -5.000 -0.469 163 2HB GLU 22 2HB GLU 22 9.246 -3.260 -0.269 164 1HG GLU 22 1HG GLU 22 10.590 -3.760 -2.090 165 2HG GLU 22 2HG GLU 22 11.721 -3.562 -0.753 166 H VAL 23 H VAL 23 9.169 -2.234 2.066 167 HA VAL 23 HA VAL 23 11.365 -0.497 1.945 168 HB VAL 23 HB VAL 23 8.775 -0.346 3.489 169 1HG1 VAL 23 1HG1 VAL 23 11.130 1.487 3.598 170 2HG1 VAL 23 2HG1 VAL 23 9.502 2.169 3.664 171 3HG1 VAL 23 3HG1 VAL 23 10.021 1.001 4.879 172 1HG2 VAL 23 1HG2 VAL 23 9.662 0.367 0.838 173 2HG2 VAL 23 2HG2 VAL 23 8.031 0.337 1.509 174 3HG2 VAL 23 3HG2 VAL 23 9.038 1.776 1.696 175 H ALA 24 H ALA 24 9.975 -2.240 4.726 176 HA ALA 24 HA ALA 24 11.708 -1.337 6.705 177 1HB ALA 24 1HB ALA 24 9.677 -3.190 6.584 178 2HB ALA 24 2HB ALA 24 11.093 -4.174 6.960 179 3HB ALA 24 3HB ALA 24 10.653 -2.823 8.005 180 H GLN 25 H GLN 25 12.036 -4.094 4.523 181 HA GLN 25 HA GLN 25 14.484 -5.060 5.469 182 1HB GLN 25 1HB GLN 25 13.010 -6.331 3.978 183 2HB GLN 25 2HB GLN 25 13.314 -5.181 2.685 184 1HG GLN 25 1HG GLN 25 15.636 -5.838 2.595 185 2HG GLN 25 2HG GLN 25 15.403 -6.927 3.963 186 1HE2 GLN 25 1HE2 GLN 25 14.717 -8.200 0.267 187 2HE2 GLN 25 2HE2 GLN 25 15.540 -6.729 0.669 188 H LEU 26 H LEU 26 13.803 -2.832 2.751 189 HA LEU 26 HA LEU 26 16.495 -2.393 2.071 190 1HB LEU 26 1HB LEU 26 14.106 -0.601 1.645 191 2HB LEU 26 2HB LEU 26 15.672 -0.390 0.882 192 HG LEU 26 HG LEU 26 13.856 -2.779 0.503 193 1HD1 LEU 26 1HD1 LEU 26 13.727 -0.240 -0.658 194 2HD1 LEU 26 2HD1 LEU 26 14.475 -1.283 -1.869 195 3HD1 LEU 26 3HD1 LEU 26 12.904 -1.708 -1.187 196 1HD2 LEU 26 1HD2 LEU 26 16.667 -2.270 -0.154 197 2HD2 LEU 26 2HD2 LEU 26 15.786 -3.792 -0.025 198 3HD2 LEU 26 3HD2 LEU 26 15.693 -2.840 -1.507 199 H GLU 27 H GLU 27 14.341 -0.593 4.244 200 HA GLU 27 HA GLU 27 16.113 1.513 4.861 201 1HB GLU 27 1HB GLU 27 13.915 0.239 6.512 202 2HB GLU 27 2HB GLU 27 14.754 1.709 6.974 203 1HG GLU 27 1HG GLU 27 13.489 1.630 4.296 204 2HG GLU 27 2HG GLU 27 12.438 1.745 5.705 205 H HIS 28 H HIS 28 15.574 -1.639 6.321 206 HA HIS 28 HA HIS 28 17.414 -1.361 8.453 207 1HB HIS 28 1HB HIS 28 15.567 -2.985 8.441 208 2HB HIS 28 2HB HIS 28 16.329 -3.853 7.117 209 HD1 HIS 28 HD1 HIS 28 17.779 -2.684 10.457 210 HD2 HIS 28 HD2 HIS 28 17.175 -6.120 8.200 211 HE1 HIS 28 HE1 HIS 28 18.855 -4.577 11.747 212 H GLU 29 H GLU 29 17.662 -2.794 5.218 213 HA GLU 29 HA GLU 29 20.315 -3.734 5.508 214 1HB GLU 29 1HB GLU 29 18.653 -3.083 3.077 215 2HB GLU 29 2HB GLU 29 20.276 -3.750 2.971 216 1HG GLU 29 1HG GLU 29 17.974 -5.065 4.396 217 2HG GLU 29 2HG GLU 29 18.498 -5.446 2.755 218 H CYS 30 H CYS 30 18.948 -0.686 4.525 219 HA CYS 30 HA CYS 30 21.369 0.410 3.492 220 1HB CYS 30 1HB CYS 30 19.105 1.235 2.875 221 2HB CYS 30 2HB CYS 30 18.921 1.868 4.507 222 H GLY 31 H GLY 31 19.752 0.505 6.635 223 1HA GLY 31 1HA GLY 31 20.996 0.603 8.664 224 2HA GLY 31 2HA GLY 31 22.283 1.434 7.802 225 1HN NH2 32 1HN NH2 32 20.903 2.146 10.273 226 2HN NH2 32 2HN NH2 32 20.212 3.715 10.011 227 1H ACE 0 1H ACE 0 -17.333 -0.420 7.995 228 2H ACE 0 2H ACE 0 -16.060 -0.448 6.772 229 3H ACE 0 3H ACE 0 -16.911 -1.938 7.196 230 H GLU 1 H GLU 1 -17.939 1.374 6.365 231 HA GLU 1 HA GLU 1 -20.009 0.259 4.661 232 1HB GLU 1 1HB GLU 1 -20.668 2.706 4.408 233 2HB GLU 1 2HB GLU 1 -20.885 1.966 5.986 234 1HG GLU 1 1HG GLU 1 -18.916 3.050 6.818 235 2HG GLU 1 2HG GLU 1 -18.538 3.675 5.213 236 H VAL 2 H VAL 2 -20.453 1.432 2.571 237 HA VAL 2 HA VAL 2 -18.329 1.013 0.802 238 HB VAL 2 HB VAL 2 -20.963 2.442 0.515 239 1HG1 VAL 2 1HG1 VAL 2 -18.973 3.365 -0.960 240 2HG1 VAL 2 2HG1 VAL 2 -19.324 1.922 -1.910 241 3HG1 VAL 2 3HG1 VAL 2 -20.585 3.122 -1.632 242 1HG2 VAL 2 1HG2 VAL 2 -20.860 -0.047 0.616 243 2HG2 VAL 2 2HG2 VAL 2 -21.531 0.575 -0.891 244 3HG2 VAL 2 3HG2 VAL 2 -19.872 -0.018 -0.845 245 H GLN 3 H GLN 3 -19.703 4.072 2.006 246 HA GLN 3 HA GLN 3 -17.878 5.784 0.748 247 1HB GLN 3 1HB GLN 3 -19.564 6.016 3.206 248 2HB GLN 3 2HB GLN 3 -18.453 7.301 2.767 249 1HG GLN 3 1HG GLN 3 -20.551 6.242 0.901 250 2HG GLN 3 2HG GLN 3 -20.837 7.576 2.018 251 1HE2 GLN 3 1HE2 GLN 3 -19.635 9.894 -0.216 252 2HE2 GLN 3 2HE2 GLN 3 -20.734 9.450 1.055 253 H ALA 4 H ALA 4 -17.711 4.003 3.764 254 HA ALA 4 HA ALA 4 -15.391 5.226 4.814 255 1HB ALA 4 1HB ALA 4 -16.497 2.464 5.277 256 2HB ALA 4 2HB ALA 4 -15.264 3.252 6.265 257 3HB ALA 4 3HB ALA 4 -16.896 3.918 6.193 258 H LEU 5 H LEU 5 -15.871 2.290 2.889 259 HA LEU 5 HA LEU 5 -13.140 1.559 2.838 260 1HB LEU 5 1HB LEU 5 -15.421 0.810 1.018 261 2HB LEU 5 2HB LEU 5 -13.827 0.078 0.955 262 HG LEU 5 HG LEU 5 -15.729 -0.034 3.301 263 1HD1 LEU 5 1HD1 LEU 5 -16.141 -1.400 1.118 264 2HD1 LEU 5 2HD1 LEU 5 -14.811 -2.391 1.719 265 3HD1 LEU 5 3HD1 LEU 5 -16.267 -2.182 2.693 266 1HD2 LEU 5 1HD2 LEU 5 -12.878 -0.693 2.986 267 2HD2 LEU 5 2HD2 LEU 5 -13.801 -0.308 4.437 268 3HD2 LEU 5 3HD2 LEU 5 -13.863 -1.935 3.757 269 H LYS 6 H LYS 6 -15.102 3.637 0.795 270 HA LYS 6 HA LYS 6 -13.310 3.831 -1.385 271 1HB LYS 6 1HB LYS 6 -15.361 5.776 -0.304 272 2HB LYS 6 2HB LYS 6 -14.470 6.039 -1.799 273 1HG LYS 6 1HG LYS 6 -15.481 4.185 -2.845 274 2HG LYS 6 2HG LYS 6 -16.115 3.574 -1.318 275 1HD LYS 6 1HD LYS 6 -17.916 4.562 -2.554 276 2HD LYS 6 2HD LYS 6 -17.551 5.593 -1.170 277 1HE LYS 6 1HE LYS 6 -16.272 7.083 -2.617 278 2HE LYS 6 2HE LYS 6 -16.616 6.043 -4.000 279 1HZ LYS 6 1HZ LYS 6 -19.023 6.724 -2.694 280 2HZ LYS 6 2HZ LYS 6 -18.155 8.140 -3.043 281 3HZ LYS 6 3HZ LYS 6 -18.545 7.056 -4.285 282 H LYS 7 H LYS 7 -13.554 5.576 1.673 283 HA LYS 7 HA LYS 7 -11.425 7.393 1.079 284 1HB LYS 7 1HB LYS 7 -12.975 6.671 3.526 285 2HB LYS 7 2HB LYS 7 -11.424 7.471 3.741 286 1HG LYS 7 1HG LYS 7 -13.129 9.131 3.758 287 2HG LYS 7 2HG LYS 7 -12.228 9.296 2.252 288 1HD LYS 7 1HD LYS 7 -14.013 8.034 1.089 289 2HD LYS 7 2HD LYS 7 -14.913 7.961 2.609 290 1HE LYS 7 1HE LYS 7 -14.948 10.428 2.677 291 2HE LYS 7 2HE LYS 7 -14.137 10.463 1.111 292 1HZ LYS 7 1HZ LYS 7 -16.053 9.188 0.220 293 2HZ LYS 7 2HZ LYS 7 -16.841 9.402 1.712 294 3HZ LYS 7 3HZ LYS 7 -16.449 10.745 0.753 295 H ARG 8 H ARG 8 -11.699 4.216 2.514 296 HA ARG 8 HA ARG 8 -9.071 3.980 3.542 297 1HB ARG 8 1HB ARG 8 -10.875 2.410 4.143 298 2HB ARG 8 2HB ARG 8 -10.907 1.817 2.488 299 1HG ARG 8 1HG ARG 8 -9.682 0.234 3.742 300 2HG ARG 8 2HG ARG 8 -8.494 1.146 2.805 301 1HD ARG 8 1HD ARG 8 -8.215 2.612 4.850 302 2HD ARG 8 2HD ARG 8 -9.163 1.407 5.720 303 HE ARG 8 HE ARG 8 -7.068 0.087 4.424 304 1HH1 ARG 8 1HH1 ARG 8 -7.558 2.370 7.033 305 2HH1 ARG 8 2HH1 ARG 8 -6.110 1.911 7.873 306 1HH2 ARG 8 1HH2 ARG 8 -5.133 -0.512 5.530 307 2HH2 ARG 8 2HH2 ARG 8 -4.735 0.300 7.023 308 H VAL 9 H VAL 9 -10.538 3.179 0.438 309 HA VAL 9 HA VAL 9 -8.319 2.028 -0.801 310 HB VAL 9 HB VAL 9 -10.577 3.628 -2.018 311 1HG1 VAL 9 1HG1 VAL 9 -8.184 2.462 -3.210 312 2HG1 VAL 9 2HG1 VAL 9 -9.682 1.895 -3.950 313 3HG1 VAL 9 3HG1 VAL 9 -9.333 3.624 -3.872 314 1HG2 VAL 9 1HG2 VAL 9 -10.679 1.205 -0.760 315 2HG2 VAL 9 2HG2 VAL 9 -11.816 1.764 -1.991 316 3HG2 VAL 9 3HG2 VAL 9 -10.457 0.744 -2.448 317 H GLN 10 H GLN 10 -9.468 5.398 -0.956 318 HA GLN 10 HA GLN 10 -7.357 6.396 -2.494 319 1HB GLN 10 1HB GLN 10 -9.033 7.837 -0.437 320 2HB GLN 10 2HB GLN 10 -8.036 8.613 -1.660 321 1HG GLN 10 1HG GLN 10 -10.402 6.825 -2.189 322 2HG GLN 10 2HG GLN 10 -10.394 8.583 -2.297 323 1HE2 GLN 10 1HE2 GLN 10 -9.417 8.581 -5.594 324 2HE2 GLN 10 2HE2 GLN 10 -10.196 9.359 -4.256 325 H ALA 11 H ALA 11 -7.661 6.028 1.009 326 HA ALA 11 HA ALA 11 -5.292 7.427 1.686 327 1HB ALA 11 1HB ALA 11 -7.344 6.167 3.087 328 2HB ALA 11 2HB ALA 11 -5.888 5.267 3.510 329 3HB ALA 11 3HB ALA 11 -5.955 7.009 3.774 330 H LEU 12 H LEU 12 -6.023 4.046 0.995 331 HA LEU 12 HA LEU 12 -3.439 3.028 1.519 332 1HB LEU 12 1HB LEU 12 -5.761 2.014 -0.086 333 2HB LEU 12 2HB LEU 12 -4.241 1.153 -0.051 334 HG LEU 12 HG LEU 12 -5.739 1.832 2.465 335 1HD1 LEU 12 1HD1 LEU 12 -6.914 0.337 0.608 336 2HD1 LEU 12 2HD1 LEU 12 -5.855 -0.893 1.297 337 3HD1 LEU 12 3HD1 LEU 12 -7.014 -0.052 2.326 338 1HD2 LEU 12 1HD2 LEU 12 -3.536 -0.083 1.718 339 2HD2 LEU 12 2HD2 LEU 12 -3.456 1.274 2.844 340 3HD2 LEU 12 3HD2 LEU 12 -4.405 -0.156 3.251 341 H LYS 13 H LYS 13 -5.037 3.977 -1.539 342 HA LYS 13 HA LYS 13 -2.880 3.340 -3.218 343 1HB LYS 13 1HB LYS 13 -4.855 5.592 -3.659 344 2HB LYS 13 2HB LYS 13 -3.901 4.776 -4.887 345 1HG LYS 13 1HG LYS 13 -6.330 3.841 -3.440 346 2HG LYS 13 2HG LYS 13 -5.955 3.799 -5.164 347 1HD LYS 13 1HD LYS 13 -4.193 2.074 -4.599 348 2HD LYS 13 2HD LYS 13 -4.888 2.024 -2.982 349 1HE LYS 13 1HE LYS 13 -5.818 0.224 -4.259 350 2HE LYS 13 2HE LYS 13 -7.068 1.428 -3.962 351 1HZ LYS 13 1HZ LYS 13 -6.246 2.279 -6.304 352 2HZ LYS 13 2HZ LYS 13 -5.787 0.654 -6.471 353 3HZ LYS 13 3HZ LYS 13 -7.403 1.037 -6.158 354 H ALA 14 H ALA 14 -3.619 6.346 -1.476 355 HA ALA 14 HA ALA 14 -1.497 7.863 -2.588 356 1HB ALA 14 1HB ALA 14 -3.602 8.389 -0.886 357 2HB ALA 14 2HB ALA 14 -2.187 8.595 0.145 358 3HB ALA 14 3HB ALA 14 -2.333 9.523 -1.347 359 H ARG 15 H ARG 15 -1.721 5.592 0.036 360 HA ARG 15 HA ARG 15 0.904 6.193 1.098 361 1HB ARG 15 1HB ARG 15 -0.830 5.373 2.604 362 2HB ARG 15 2HB ARG 15 -1.027 3.924 1.630 363 1HG ARG 15 1HG ARG 15 0.220 3.280 3.508 364 2HG ARG 15 2HG ARG 15 1.372 3.376 2.177 365 1HD ARG 15 1HD ARG 15 1.964 5.673 2.965 366 2HD ARG 15 2HD ARG 15 0.945 5.394 4.377 367 HE ARG 15 HE ARG 15 3.592 4.509 4.031 368 1HH1 ARG 15 1HH1 ARG 15 0.526 3.410 5.340 369 2HH1 ARG 15 2HH1 ARG 15 1.242 2.202 6.358 370 1HH2 ARG 15 1HH2 ARG 15 4.544 2.916 5.359 371 2HH2 ARG 15 2HH2 ARG 15 3.529 1.904 6.353 372 H ASN 16 H ASN 16 -0.624 3.786 -0.926 373 HA ASN 16 HA ASN 16 1.535 2.022 -1.230 374 1HB ASN 16 1HB ASN 16 -1.018 2.586 -2.660 375 2HB ASN 16 2HB ASN 16 0.175 1.609 -3.492 376 1HD2 ASN 16 1HD2 ASN 16 -0.947 -1.238 -1.898 377 2HD2 ASN 16 2HD2 ASN 16 -0.373 -0.452 -3.328 378 H TYR 17 H TYR 17 0.507 4.878 -3.038 379 HA TYR 17 HA TYR 17 2.356 4.707 -5.150 380 1HB TYR 17 1HB TYR 17 0.359 6.270 -4.956 381 2HB TYR 17 2HB TYR 17 1.340 7.257 -3.880 382 HD1 TYR 17 HD1 TYR 17 1.593 5.697 -7.272 383 HD2 TYR 17 HD2 TYR 17 2.450 9.044 -4.792 384 HE1 TYR 17 HE1 TYR 17 2.552 6.873 -9.207 385 HE2 TYR 17 HE2 TYR 17 3.411 10.234 -6.718 386 HH TYR 17 HH TYR 17 4.387 8.836 -9.446 387 H ALA 18 H ALA 18 2.500 6.349 -2.026 388 HA ALA 18 HA ALA 18 5.092 7.421 -2.317 389 1HB ALA 18 1HB ALA 18 3.434 8.201 -0.658 390 2HB ALA 18 2HB ALA 18 3.673 6.702 0.242 391 3HB ALA 18 3HB ALA 18 5.007 7.840 0.055 392 H ALA 19 H ALA 19 3.904 4.434 -0.825 393 HA ALA 19 HA ALA 19 6.376 3.525 0.158 394 1HB ALA 19 1HB ALA 19 4.129 2.652 0.804 395 2HB ALA 19 2HB ALA 19 4.079 1.794 -0.735 396 3HB ALA 19 3HB ALA 19 5.323 1.404 0.452 397 H LYS 20 H LYS 20 4.771 2.994 -2.981 398 HA LYS 20 HA LYS 20 6.637 1.144 -4.002 399 1HB LYS 20 1HB LYS 20 4.857 3.155 -5.388 400 2HB LYS 20 2HB LYS 20 5.874 2.024 -6.267 401 1HG LYS 20 1HG LYS 20 4.690 0.149 -5.238 402 2HG LYS 20 2HG LYS 20 3.665 1.285 -4.356 403 1HD LYS 20 1HD LYS 20 2.832 2.180 -6.468 404 2HD LYS 20 2HD LYS 20 3.874 1.067 -7.357 405 1HE LYS 20 1HE LYS 20 2.690 -0.829 -6.371 406 2HE LYS 20 2HE LYS 20 1.655 0.284 -5.474 407 1HZ LYS 20 1HZ LYS 20 1.846 0.234 -8.434 408 2HZ LYS 20 2HZ LYS 20 0.655 -0.596 -7.556 409 3HZ LYS 20 3HZ LYS 20 0.731 1.097 -7.492 410 H GLN 21 H GLN 21 6.514 4.654 -4.016 411 HA GLN 21 HA GLN 21 8.868 5.016 -5.588 412 1HB GLN 21 1HB GLN 21 6.898 6.696 -4.320 413 2HB GLN 21 2HB GLN 21 8.503 7.264 -3.880 414 1HG GLN 21 1HG GLN 21 7.786 8.428 -5.832 415 2HG GLN 21 2HG GLN 21 9.089 7.330 -6.280 416 1HE2 GLN 21 1HE2 GLN 21 5.532 5.689 -7.310 417 2HE2 GLN 21 2HE2 GLN 21 5.932 6.039 -5.659 418 H LYS 22 H LYS 22 8.207 4.552 -2.186 419 HA LYS 22 HA LYS 22 10.788 5.313 -1.272 420 1HB LYS 22 1HB LYS 22 8.614 3.602 -0.082 421 2HB LYS 22 2HB LYS 22 10.175 3.772 0.705 422 1HG LYS 22 1HG LYS 22 9.698 6.324 0.473 423 2HG LYS 22 2HG LYS 22 8.023 5.792 0.309 424 1HD LYS 22 1HD LYS 22 8.419 6.248 2.619 425 2HD LYS 22 2HD LYS 22 8.313 4.497 2.432 426 1HE LYS 22 1HE LYS 22 10.143 5.049 3.906 427 2HE LYS 22 2HE LYS 22 10.775 4.386 2.400 428 1HZ LYS 22 1HZ LYS 22 10.511 7.301 2.703 429 2HZ LYS 22 2HZ LYS 22 11.828 6.503 3.416 430 3HZ LYS 22 3HZ LYS 22 11.590 6.416 1.739 431 H VAL 23 H VAL 23 9.299 2.224 -2.177 432 HA VAL 23 HA VAL 23 11.467 0.542 -1.658 433 HB VAL 23 HB VAL 23 9.444 0.292 -3.899 434 1HG1 VAL 23 1HG1 VAL 23 11.750 -1.189 -3.503 435 2HG1 VAL 23 2HG1 VAL 23 10.474 -2.178 -2.790 436 3HG1 VAL 23 3HG1 VAL 23 10.353 -1.657 -4.471 437 1HG2 VAL 23 1HG2 VAL 23 8.949 0.293 -1.196 438 2HG2 VAL 23 2HG2 VAL 23 7.932 -0.450 -2.430 439 3HG2 VAL 23 3HG2 VAL 23 9.121 -1.424 -1.565 440 H GLN 24 H GLN 24 10.635 2.272 -4.658 441 HA GLN 24 HA GLN 24 12.918 1.368 -6.081 442 1HB GLN 24 1HB GLN 24 12.273 2.968 -7.785 443 2HB GLN 24 2HB GLN 24 10.847 2.142 -7.180 444 1HG GLN 24 1HG GLN 24 10.497 4.145 -5.686 445 2HG GLN 24 2HG GLN 24 11.733 4.949 -6.654 446 1HE2 GLN 24 1HE2 GLN 24 9.443 5.950 -8.999 447 2HE2 GLN 24 2HE2 GLN 24 10.905 6.221 -8.115 448 H ALA 25 H ALA 25 12.358 4.105 -3.975 449 HA ALA 25 HA ALA 25 14.775 5.473 -4.743 450 1HB ALA 25 1HB ALA 25 12.491 6.171 -3.327 451 2HB ALA 25 2HB ALA 25 13.780 6.192 -2.123 452 3HB ALA 25 3HB ALA 25 13.920 7.173 -3.585 453 H LEU 26 H LEU 26 13.735 3.432 -2.047 454 HA LEU 26 HA LEU 26 16.121 3.539 -0.562 455 1HB LEU 26 1HB LEU 26 14.056 1.343 -0.741 456 2HB LEU 26 2HB LEU 26 15.321 1.424 0.467 457 HG LEU 26 HG LEU 26 13.127 3.472 0.151 458 1HD1 LEU 26 1HD1 LEU 26 13.016 0.880 1.244 459 2HD1 LEU 26 2HD1 LEU 26 13.026 2.013 2.596 460 3HD1 LEU 26 3HD1 LEU 26 11.803 2.156 1.333 461 1HD2 LEU 26 1HD2 LEU 26 15.575 3.753 1.358 462 2HD2 LEU 26 2HD2 LEU 26 14.129 4.689 1.734 463 3HD2 LEU 26 3HD2 LEU 26 14.531 3.265 2.694 464 H ARG 27 H ARG 27 15.005 1.316 -3.105 465 HA ARG 27 HA ARG 27 17.235 -0.404 -2.989 466 1HB ARG 27 1HB ARG 27 15.097 0.156 -5.001 467 2HB ARG 27 2HB ARG 27 16.469 -0.847 -5.459 468 1HG ARG 27 1HG ARG 27 15.959 -2.467 -3.831 469 2HG ARG 27 2HG ARG 27 14.828 -1.389 -3.010 470 1HD ARG 27 1HD ARG 27 13.255 -1.563 -4.766 471 2HD ARG 27 2HD ARG 27 14.423 -2.345 -5.820 472 HE ARG 27 HE ARG 27 12.748 -3.607 -3.912 473 1HH1 ARG 27 1HH1 ARG 27 15.902 -3.837 -5.411 474 2HH1 ARG 27 2HH1 ARG 27 16.115 -5.513 -5.007 475 1HH2 ARG 27 1HH2 ARG 27 13.032 -5.810 -3.365 476 2HH2 ARG 27 2HH2 ARG 27 14.512 -6.615 -3.805 477 H HIS 28 H HIS 28 16.697 2.656 -4.537 478 HA HIS 28 HA HIS 28 18.982 2.510 -6.266 479 1HB HIS 28 1HB HIS 28 16.921 3.926 -6.652 480 2HB HIS 28 2HB HIS 28 17.483 4.968 -5.350 481 HD1 HIS 28 HD1 HIS 28 17.166 6.419 -7.887 482 HD2 HIS 28 HD2 HIS 28 20.634 4.278 -7.055 483 HE1 HIS 28 HE1 HIS 28 18.972 7.406 -9.348 484 H LYS 29 H LYS 29 18.208 4.015 -3.167 485 HA LYS 29 HA LYS 29 20.757 5.240 -2.803 486 1HB LYS 29 1HB LYS 29 18.702 6.076 -1.734 487 2HB LYS 29 2HB LYS 29 18.588 4.593 -0.798 488 1HG LYS 29 1HG LYS 29 20.726 5.147 0.289 489 2HG LYS 29 2HG LYS 29 20.762 6.666 -0.610 490 1HD LYS 29 1HD LYS 29 19.901 7.012 1.649 491 2HD LYS 29 2HD LYS 29 18.654 7.332 0.441 492 1HE LYS 29 1HE LYS 29 17.647 5.171 0.855 493 2HE LYS 29 2HE LYS 29 18.951 4.738 1.958 494 1HZ LYS 29 1HZ LYS 29 18.165 6.884 3.180 495 2HZ LYS 29 2HZ LYS 29 16.706 6.590 2.362 496 3HZ LYS 29 3HZ LYS 29 17.348 5.416 3.412 497 H CYS 30 H CYS 30 19.224 2.341 -1.484 498 HA CYS 30 HA CYS 30 21.874 1.211 -0.945 499 1HB CYS 30 1HB CYS 30 19.649 1.378 1.098 500 2HB CYS 30 2HB CYS 30 21.090 0.389 1.281 501 H GLY 31 H GLY 31 21.299 -0.033 -2.846 502 1HA GLY 31 1HA GLY 31 19.249 -2.091 -2.298 503 2HA GLY 31 2HA GLY 31 19.768 -1.598 -3.904 504 1HN NH2 32 1HN NH2 32 21.061 -2.976 -4.880 505 2HN NH2 32 2HN NH2 32 22.154 -4.079 -4.111 Start of MODEL 20 1 1H ACE 0 1H ACE 0 -17.997 2.224 -5.593 2 2H ACE 0 2H ACE 0 -19.222 1.937 -6.834 3 3H ACE 0 3H ACE 0 -17.834 0.852 -6.694 4 H GLU 1 H GLU 1 -19.229 -0.949 -6.444 5 HA GLU 1 HA GLU 1 -21.179 -1.093 -4.367 6 1HB GLU 1 1HB GLU 1 -21.055 -2.514 -6.492 7 2HB GLU 1 2HB GLU 1 -19.800 -3.434 -5.679 8 1HG GLU 1 1HG GLU 1 -21.636 -4.696 -5.205 9 2HG GLU 1 2HG GLU 1 -21.587 -3.650 -3.793 10 H VAL 2 H VAL 2 -21.049 -2.326 -2.416 11 HA VAL 2 HA VAL 2 -18.819 -1.911 -0.836 12 HB VAL 2 HB VAL 2 -20.747 -4.199 -0.444 13 1HG1 VAL 2 1HG1 VAL 2 -18.602 -3.889 0.985 14 2HG1 VAL 2 2HG1 VAL 2 -19.501 -2.566 1.727 15 3HG1 VAL 2 3HG1 VAL 2 -20.140 -4.210 1.787 16 1HG2 VAL 2 1HG2 VAL 2 -21.066 -1.265 0.011 17 2HG2 VAL 2 2HG2 VAL 2 -22.204 -2.419 -0.681 18 3HG2 VAL 2 3HG2 VAL 2 -21.891 -2.423 1.055 19 H ALA 3 H ALA 3 -19.774 -4.987 -2.395 20 HA ALA 3 HA ALA 3 -17.596 -6.526 -1.601 21 1HB ALA 3 1HB ALA 3 -19.500 -6.649 -3.882 22 2HB ALA 3 2HB ALA 3 -18.078 -7.691 -3.920 23 3HB ALA 3 3HB ALA 3 -19.220 -7.806 -2.582 24 H GLN 4 H GLN 4 -17.958 -4.526 -4.502 25 HA GLN 4 HA GLN 4 -15.530 -5.095 -5.748 26 1HB GLN 4 1HB GLN 4 -16.955 -2.437 -5.712 27 2HB GLN 4 2HB GLN 4 -15.832 -3.004 -6.942 28 1HG GLN 4 1HG GLN 4 -18.502 -4.254 -6.336 29 2HG GLN 4 2HG GLN 4 -18.184 -3.129 -7.653 30 1HE2 GLN 4 1HE2 GLN 4 -15.802 -5.839 -8.904 31 2HE2 GLN 4 2HE2 GLN 4 -15.488 -4.363 -8.053 32 H LEU 5 H LEU 5 -16.373 -2.567 -3.444 33 HA LEU 5 HA LEU 5 -13.836 -1.360 -3.298 34 1HB LEU 5 1HB LEU 5 -16.180 -1.426 -1.418 35 2HB LEU 5 2HB LEU 5 -14.755 -0.444 -1.129 36 HG LEU 5 HG LEU 5 -16.562 -0.202 -3.536 37 1HD1 LEU 5 1HD1 LEU 5 -16.353 1.493 -1.058 38 2HD1 LEU 5 2HD1 LEU 5 -17.300 1.889 -2.495 39 3HD1 LEU 5 3HD1 LEU 5 -17.717 0.478 -1.529 40 1HD2 LEU 5 1HD2 LEU 5 -14.159 1.349 -2.610 41 2HD2 LEU 5 2HD2 LEU 5 -14.397 0.525 -4.151 42 3HD2 LEU 5 3HD2 LEU 5 -15.319 1.981 -3.778 43 H GLU 6 H GLU 6 -15.367 -3.929 -1.393 44 HA GLU 6 HA GLU 6 -13.364 -4.206 0.569 45 1HB GLU 6 1HB GLU 6 -15.247 -6.258 -0.625 46 2HB GLU 6 2HB GLU 6 -14.205 -6.582 0.750 47 1HG GLU 6 1HG GLU 6 -16.212 -4.354 0.764 48 2HG GLU 6 2HG GLU 6 -16.632 -6.004 1.215 49 H LYS 7 H LYS 7 -13.731 -5.598 -2.653 50 HA LYS 7 HA LYS 7 -11.433 -7.278 -2.527 51 1HB LYS 7 1HB LYS 7 -12.957 -6.171 -4.895 52 2HB LYS 7 2HB LYS 7 -11.715 -7.411 -4.999 53 1HG LYS 7 1HG LYS 7 -13.032 -8.967 -3.810 54 2HG LYS 7 2HG LYS 7 -14.186 -7.728 -3.322 55 1HD LYS 7 1HD LYS 7 -15.296 -8.837 -5.041 56 2HD LYS 7 2HD LYS 7 -14.605 -7.431 -5.849 57 1HE LYS 7 1HE LYS 7 -13.219 -10.100 -5.788 58 2HE LYS 7 2HE LYS 7 -14.385 -9.672 -7.037 59 1HZ LYS 7 1HZ LYS 7 -12.707 -7.553 -7.023 60 2HZ LYS 7 2HZ LYS 7 -11.646 -8.839 -6.713 61 3HZ LYS 7 3HZ LYS 7 -12.625 -8.857 -8.101 62 H GLU 8 H GLU 8 -12.012 -3.957 -3.410 63 HA GLU 8 HA GLU 8 -9.473 -3.487 -4.641 64 1HB GLU 8 1HB GLU 8 -11.528 -2.145 -5.082 65 2HB GLU 8 2HB GLU 8 -11.452 -1.534 -3.437 66 1HG GLU 8 1HG GLU 8 -10.561 0.136 -4.811 67 2HG GLU 8 2HG GLU 8 -9.187 -0.610 -3.999 68 H VAL 9 H VAL 9 -10.870 -2.992 -1.433 69 HA VAL 9 HA VAL 9 -8.679 -1.661 -0.271 70 HB VAL 9 HB VAL 9 -10.853 -3.357 0.984 71 1HG1 VAL 9 1HG1 VAL 9 -8.392 -2.460 2.150 72 2HG1 VAL 9 2HG1 VAL 9 -9.736 -1.588 2.888 73 3HG1 VAL 9 3HG1 VAL 9 -9.715 -3.351 2.902 74 1HG2 VAL 9 1HG2 VAL 9 -11.218 -1.028 -0.177 75 2HG2 VAL 9 2HG2 VAL 9 -12.009 -1.407 1.354 76 3HG2 VAL 9 3HG2 VAL 9 -10.554 -0.412 1.335 77 H ALA 10 H ALA 10 -9.585 -5.075 -0.421 78 HA ALA 10 HA ALA 10 -7.379 -6.040 1.048 79 1HB ALA 10 1HB ALA 10 -9.447 -7.325 0.655 80 2HB ALA 10 2HB ALA 10 -8.982 -7.508 -1.037 81 3HB ALA 10 3HB ALA 10 -7.989 -8.222 0.233 82 H GLN 11 H GLN 11 -7.793 -5.073 -2.239 83 HA GLN 11 HA GLN 11 -5.537 -6.400 -3.360 84 1HB GLN 11 1HB GLN 11 -7.558 -5.344 -4.574 85 2HB GLN 11 2HB GLN 11 -6.729 -3.812 -4.344 86 1HG GLN 11 1HG GLN 11 -6.286 -4.661 -6.553 87 2HG GLN 11 2HG GLN 11 -4.804 -4.664 -5.598 88 1HE2 GLN 11 1HE2 GLN 11 -4.191 -7.969 -6.366 89 2HE2 GLN 11 2HE2 GLN 11 -3.615 -6.353 -6.102 90 H ALA 12 H ALA 12 -6.161 -3.103 -2.230 91 HA ALA 12 HA ALA 12 -3.502 -2.196 -2.608 92 1HB ALA 12 1HB ALA 12 -5.541 -0.744 -2.463 93 2HB ALA 12 2HB ALA 12 -5.520 -1.018 -0.721 94 3HB ALA 12 3HB ALA 12 -4.163 -0.205 -1.501 95 H GLU 13 H GLU 13 -5.265 -3.497 0.169 96 HA GLU 13 HA GLU 13 -3.357 -3.065 2.167 97 1HB GLU 13 1HB GLU 13 -5.578 -5.014 1.764 98 2HB GLU 13 2HB GLU 13 -4.419 -5.347 3.039 99 1HG GLU 13 1HG GLU 13 -5.974 -2.783 2.793 100 2HG GLU 13 2HG GLU 13 -6.462 -4.159 3.783 101 H ALA 14 H ALA 14 -3.715 -5.709 -0.145 102 HA ALA 14 HA ALA 14 -1.679 -7.374 0.853 103 1HB ALA 14 1HB ALA 14 -3.452 -7.355 -1.364 104 2HB ALA 14 2HB ALA 14 -1.821 -7.639 -1.975 105 3HB ALA 14 3HB ALA 14 -2.496 -8.696 -0.735 106 H GLU 15 H GLU 15 -1.635 -4.984 -1.792 107 HA GLU 15 HA GLU 15 1.105 -5.202 -2.365 108 1HB GLU 15 1HB GLU 15 -0.956 -3.091 -2.850 109 2HB GLU 15 2HB GLU 15 0.736 -2.726 -3.151 110 1HG GLU 15 1HG GLU 15 0.830 -4.680 -4.670 111 2HG GLU 15 2HG GLU 15 -0.904 -4.883 -4.441 112 H ASN 16 H ASN 16 -0.670 -2.959 -0.267 113 HA ASN 16 HA ASN 16 1.429 -1.357 0.561 114 1HB ASN 16 1HB ASN 16 -1.083 -1.144 1.058 115 2HB ASN 16 2HB ASN 16 -0.797 -2.235 2.404 116 1HD2 ASN 16 1HD2 ASN 16 -0.138 1.661 2.817 117 2HD2 ASN 16 2HD2 ASN 16 -0.989 0.929 1.491 118 H TYR 17 H TYR 17 0.325 -4.432 1.892 119 HA TYR 17 HA TYR 17 2.055 -4.578 4.094 120 1HB TYR 17 1HB TYR 17 0.094 -6.095 3.606 121 2HB TYR 17 2HB TYR 17 1.093 -6.899 2.404 122 HD1 TYR 17 HD1 TYR 17 2.951 -5.822 5.255 123 HD2 TYR 17 HD2 TYR 17 0.468 -8.954 3.806 124 HE1 TYR 17 HE1 TYR 17 3.832 -7.311 6.993 125 HE2 TYR 17 HE2 TYR 17 1.341 -10.457 5.548 126 HH TYR 17 HH TYR 17 3.020 -9.386 8.218 127 H GLN 18 H GLN 18 2.445 -5.626 0.741 128 HA GLN 18 HA GLN 18 5.021 -6.773 1.097 129 1HB GLN 18 1HB GLN 18 3.695 -5.752 -1.421 130 2HB GLN 18 2HB GLN 18 5.141 -6.752 -1.366 131 1HG GLN 18 1HG GLN 18 3.841 -8.536 -0.293 132 2HG GLN 18 2HG GLN 18 2.397 -7.536 -0.411 133 1HE2 GLN 18 1HE2 GLN 18 3.463 -7.955 -4.189 134 2HE2 GLN 18 2HE2 GLN 18 4.125 -6.811 -3.075 135 H LEU 19 H LEU 19 3.880 -3.573 0.185 136 HA LEU 19 HA LEU 19 6.380 -2.543 -0.644 137 1HB LEU 19 1HB LEU 19 4.134 -0.944 0.577 138 2HB LEU 19 2HB LEU 19 5.391 -0.366 -0.497 139 HG LEU 19 HG LEU 19 3.043 -2.115 -1.183 140 1HD1 LEU 19 1HD1 LEU 19 3.882 0.680 -1.735 141 2HD1 LEU 19 2HD1 LEU 19 2.908 -0.181 -2.926 142 3HD1 LEU 19 3HD1 LEU 19 2.304 0.037 -1.285 143 1HD2 LEU 19 1HD2 LEU 19 5.433 -1.429 -2.879 144 2HD2 LEU 19 2HD2 LEU 19 4.920 -3.036 -2.360 145 3HD2 LEU 19 3HD2 LEU 19 3.927 -2.116 -3.488 146 H GLU 20 H GLU 20 4.607 -2.166 2.425 147 HA GLU 20 HA GLU 20 6.596 -0.747 3.793 148 1HB GLU 20 1HB GLU 20 4.428 -2.596 4.794 149 2HB GLU 20 2HB GLU 20 5.439 -1.628 5.858 150 1HG GLU 20 1HG GLU 20 3.694 -0.504 3.680 151 2HG GLU 20 2HG GLU 20 3.227 -0.624 5.376 152 H GLN 21 H GLN 21 6.056 -4.213 3.445 153 HA GLN 21 HA GLN 21 8.012 -5.099 5.261 154 1HB GLN 21 1HB GLN 21 6.134 -6.410 4.063 155 2HB GLN 21 2HB GLN 21 7.276 -6.559 2.736 156 1HG GLN 21 1HG GLN 21 7.380 -8.536 4.053 157 2HG GLN 21 2HG GLN 21 8.872 -7.632 4.288 158 1HE2 GLN 21 1HE2 GLN 21 6.637 -8.658 7.409 159 2HE2 GLN 21 2HE2 GLN 21 6.449 -9.277 5.804 160 H GLU 22 H GLU 22 8.126 -4.322 1.826 161 HA GLU 22 HA GLU 22 10.829 -5.101 1.423 162 1HB GLU 22 1HB GLU 22 8.959 -4.800 -0.310 163 2HB GLU 22 2HB GLU 22 9.299 -3.079 -0.204 164 1HG GLU 22 1HG GLU 22 10.472 -3.859 -2.064 165 2HG GLU 22 2HG GLU 22 11.680 -3.637 -0.800 166 H VAL 23 H VAL 23 9.201 -2.001 1.990 167 HA VAL 23 HA VAL 23 11.423 -0.318 1.813 168 HB VAL 23 HB VAL 23 8.839 -0.054 3.347 169 1HG1 VAL 23 1HG1 VAL 23 11.042 1.996 3.116 170 2HG1 VAL 23 2HG1 VAL 23 9.417 2.317 3.723 171 3HG1 VAL 23 3HG1 VAL 23 10.486 1.218 4.597 172 1HG2 VAL 23 1HG2 VAL 23 9.219 0.112 0.729 173 2HG2 VAL 23 2HG2 VAL 23 8.089 1.172 1.572 174 3HG2 VAL 23 3HG2 VAL 23 9.698 1.756 1.154 175 H ALA 24 H ALA 24 10.034 -1.951 4.664 176 HA ALA 24 HA ALA 24 11.778 -0.957 6.594 177 1HB ALA 24 1HB ALA 24 9.708 -2.696 6.639 178 2HB ALA 24 2HB ALA 24 11.065 -3.793 6.894 179 3HB ALA 24 3HB ALA 24 10.812 -2.436 7.991 180 H GLN 25 H GLN 25 12.090 -3.792 4.510 181 HA GLN 25 HA GLN 25 14.543 -4.734 5.503 182 1HB GLN 25 1HB GLN 25 13.080 -6.091 4.094 183 2HB GLN 25 2HB GLN 25 13.323 -4.988 2.747 184 1HG GLN 25 1HG GLN 25 15.697 -5.583 2.698 185 2HG GLN 25 2HG GLN 25 15.436 -6.707 4.030 186 1HE2 GLN 25 1HE2 GLN 25 14.838 -7.884 0.286 187 2HE2 GLN 25 2HE2 GLN 25 15.675 -6.448 0.759 188 H LEU 26 H LEU 26 13.832 -2.738 2.642 189 HA LEU 26 HA LEU 26 16.485 -2.323 1.870 190 1HB LEU 26 1HB LEU 26 14.056 -0.603 1.417 191 2HB LEU 26 2HB LEU 26 15.592 -0.381 0.600 192 HG LEU 26 HG LEU 26 13.813 -2.814 0.392 193 1HD1 LEU 26 1HD1 LEU 26 14.379 -0.522 -1.476 194 2HD1 LEU 26 2HD1 LEU 26 13.663 -2.044 -2.005 195 3HD1 LEU 26 3HD1 LEU 26 12.822 -1.036 -0.825 196 1HD2 LEU 26 1HD2 LEU 26 16.492 -2.169 -0.824 197 2HD2 LEU 26 2HD2 LEU 26 16.062 -3.552 0.181 198 3HD2 LEU 26 3HD2 LEU 26 15.417 -3.416 -1.455 199 H GLU 27 H GLU 27 14.396 -0.280 3.918 200 HA GLU 27 HA GLU 27 16.262 1.791 4.324 201 1HB GLU 27 1HB GLU 27 13.960 0.800 6.009 202 2HB GLU 27 2HB GLU 27 14.909 2.215 6.437 203 1HG GLU 27 1HG GLU 27 13.665 2.046 3.733 204 2HG GLU 27 2HG GLU 27 12.667 2.456 5.126 205 H HIS 28 H HIS 28 15.660 -1.197 6.077 206 HA HIS 28 HA HIS 28 17.456 -0.722 8.208 207 1HB HIS 28 1HB HIS 28 15.627 -2.340 8.339 208 2HB HIS 28 2HB HIS 28 16.379 -3.316 7.088 209 HD1 HIS 28 HD1 HIS 28 17.832 -1.912 10.345 210 HD2 HIS 28 HD2 HIS 28 17.258 -5.494 8.321 211 HE1 HIS 28 HE1 HIS 28 18.900 -3.711 11.767 212 H GLU 29 H GLU 29 17.819 -2.399 5.099 213 HA GLU 29 HA GLU 29 20.494 -3.242 5.630 214 1HB GLU 29 1HB GLU 29 18.956 -3.003 3.042 215 2HB GLU 29 2HB GLU 29 20.556 -3.720 3.175 216 1HG GLU 29 1HG GLU 29 18.152 -4.721 4.678 217 2HG GLU 29 2HG GLU 29 18.650 -5.336 3.102 218 H CYS 30 H CYS 30 19.020 -0.479 4.084 219 HA CYS 30 HA CYS 30 21.394 0.574 2.940 220 1HB CYS 30 1HB CYS 30 19.073 1.193 2.239 221 2HB CYS 30 2HB CYS 30 18.911 2.103 3.737 222 H GLY 31 H GLY 31 19.746 1.129 6.026 223 1HA GLY 31 1HA GLY 31 21.995 2.848 6.848 224 2HA GLY 31 2HA GLY 31 20.406 2.829 7.601 225 1HN NH2 32 1HN NH2 32 22.304 0.031 6.718 226 2HN NH2 32 2HN NH2 32 22.541 -0.559 8.331 227 1H ACE 0 1H ACE 0 -19.926 -3.371 4.472 228 2H ACE 0 2H ACE 0 -20.064 -2.719 6.107 229 3H ACE 0 3H ACE 0 -18.562 -2.517 5.199 230 H GLU 1 H GLU 1 -18.720 -0.234 5.512 231 HA GLU 1 HA GLU 1 -20.958 1.118 4.233 232 1HB GLU 1 1HB GLU 1 -20.257 2.010 6.364 233 2HB GLU 1 2HB GLU 1 -18.606 2.181 5.793 234 1HG GLU 1 1HG GLU 1 -19.725 4.325 5.860 235 2HG GLU 1 2HG GLU 1 -19.317 3.886 4.205 236 H VAL 2 H VAL 2 -20.921 1.728 2.219 237 HA VAL 2 HA VAL 2 -18.882 1.231 0.414 238 HB VAL 2 HB VAL 2 -21.177 3.186 0.226 239 1HG1 VAL 2 1HG1 VAL 2 -18.905 2.984 -1.476 240 2HG1 VAL 2 2HG1 VAL 2 -20.313 2.371 -2.343 241 3HG1 VAL 2 3HG1 VAL 2 -20.338 3.995 -1.660 242 1HG2 VAL 2 1HG2 VAL 2 -20.888 0.320 -0.125 243 2HG2 VAL 2 2HG2 VAL 2 -22.349 1.299 0.012 244 3HG2 VAL 2 3HG2 VAL 2 -21.562 1.104 -1.553 245 H GLN 3 H GLN 3 -19.857 4.430 1.680 246 HA GLN 3 HA GLN 3 -17.767 5.870 0.521 247 1HB GLN 3 1HB GLN 3 -19.765 6.911 1.522 248 2HB GLN 3 2HB GLN 3 -19.191 6.462 3.122 249 1HG GLN 3 1HG GLN 3 -17.268 7.903 2.880 250 2HG GLN 3 2HG GLN 3 -17.733 8.291 1.225 251 1HE2 GLN 3 1HE2 GLN 3 -19.074 10.533 4.175 252 2HE2 GLN 3 2HE2 GLN 3 -17.733 9.439 4.271 253 H ALA 4 H ALA 4 -17.955 4.216 3.626 254 HA ALA 4 HA ALA 4 -15.567 5.064 4.775 255 1HB ALA 4 1HB ALA 4 -17.580 3.347 5.459 256 2HB ALA 4 2HB ALA 4 -16.204 2.260 5.268 257 3HB ALA 4 3HB ALA 4 -16.105 3.618 6.389 258 H LEU 5 H LEU 5 -16.176 2.232 2.722 259 HA LEU 5 HA LEU 5 -13.509 1.295 2.727 260 1HB LEU 5 1HB LEU 5 -15.749 0.853 0.752 261 2HB LEU 5 2HB LEU 5 -14.229 -0.019 0.731 262 HG LEU 5 HG LEU 5 -16.186 -0.066 3.025 263 1HD1 LEU 5 1HD1 LEU 5 -15.986 -1.651 0.549 264 2HD1 LEU 5 2HD1 LEU 5 -16.200 -2.572 2.037 265 3HD1 LEU 5 3HD1 LEU 5 -17.375 -1.337 1.590 266 1HD2 LEU 5 1HD2 LEU 5 -13.457 -1.015 2.658 267 2HD2 LEU 5 2HD2 LEU 5 -14.399 -0.820 4.137 268 3HD2 LEU 5 3HD2 LEU 5 -14.571 -2.284 3.167 269 H LYS 6 H LYS 6 -15.200 3.642 0.732 270 HA LYS 6 HA LYS 6 -13.304 3.768 -1.359 271 1HB LYS 6 1HB LYS 6 -15.227 5.846 -0.300 272 2HB LYS 6 2HB LYS 6 -14.296 6.028 -1.780 273 1HG LYS 6 1HG LYS 6 -15.435 4.198 -2.807 274 2HG LYS 6 2HG LYS 6 -16.230 3.780 -1.290 275 1HD LYS 6 1HD LYS 6 -17.774 4.944 -2.741 276 2HD LYS 6 2HD LYS 6 -17.406 5.938 -1.332 277 1HE LYS 6 1HE LYS 6 -15.777 7.196 -2.663 278 2HE LYS 6 2HE LYS 6 -16.176 6.214 -4.072 279 1HZ LYS 6 1HZ LYS 6 -18.122 7.913 -2.611 280 2HZ LYS 6 2HZ LYS 6 -17.308 8.387 -4.021 281 3HZ LYS 6 3HZ LYS 6 -18.392 7.079 -4.060 282 H LYS 7 H LYS 7 -13.625 5.403 1.734 283 HA LYS 7 HA LYS 7 -11.446 7.180 1.362 284 1HB LYS 7 1HB LYS 7 -12.236 6.147 4.069 285 2HB LYS 7 2HB LYS 7 -11.635 7.735 3.634 286 1HG LYS 7 1HG LYS 7 -14.387 6.620 3.190 287 2HG LYS 7 2HG LYS 7 -13.908 7.962 4.224 288 1HD LYS 7 1HD LYS 7 -13.655 7.953 1.218 289 2HD LYS 7 2HD LYS 7 -15.023 8.636 2.095 290 1HE LYS 7 1HE LYS 7 -13.710 10.504 1.733 291 2HE LYS 7 2HE LYS 7 -13.225 10.020 3.356 292 1HZ LYS 7 1HZ LYS 7 -11.743 9.206 0.917 293 2HZ LYS 7 2HZ LYS 7 -11.382 10.617 1.786 294 3HZ LYS 7 3HZ LYS 7 -11.225 9.103 2.529 295 H ARG 8 H ARG 8 -11.790 3.914 2.586 296 HA ARG 8 HA ARG 8 -9.188 3.573 3.629 297 1HB ARG 8 1HB ARG 8 -11.091 2.034 4.078 298 2HB ARG 8 2HB ARG 8 -11.019 1.492 2.407 299 1HG ARG 8 1HG ARG 8 -9.898 -0.144 3.667 300 2HG ARG 8 2HG ARG 8 -8.634 0.796 2.865 301 1HD ARG 8 1HD ARG 8 -8.480 2.164 4.968 302 2HD ARG 8 2HD ARG 8 -9.543 0.977 5.724 303 HE ARG 8 HE ARG 8 -7.299 -0.291 4.532 304 1HH1 ARG 8 1HH1 ARG 8 -8.248 1.597 7.325 305 2HH1 ARG 8 2HH1 ARG 8 -6.955 1.001 8.324 306 1HH2 ARG 8 1HH2 ARG 8 -5.564 -1.042 5.827 307 2HH2 ARG 8 2HH2 ARG 8 -5.441 -0.496 7.476 308 H VAL 9 H VAL 9 -10.626 2.898 0.463 309 HA VAL 9 HA VAL 9 -8.403 1.764 -0.772 310 HB VAL 9 HB VAL 9 -10.640 3.400 -1.968 311 1HG1 VAL 9 1HG1 VAL 9 -8.305 2.904 -3.247 312 2HG1 VAL 9 2HG1 VAL 9 -9.235 1.465 -3.667 313 3HG1 VAL 9 3HG1 VAL 9 -9.867 3.069 -4.048 314 1HG2 VAL 9 1HG2 VAL 9 -10.215 0.442 -1.620 315 2HG2 VAL 9 2HG2 VAL 9 -11.501 1.442 -0.945 316 3HG2 VAL 9 3HG2 VAL 9 -11.445 1.134 -2.680 317 H GLN 10 H GLN 10 -9.464 5.163 -0.741 318 HA GLN 10 HA GLN 10 -7.290 6.120 -2.263 319 1HB GLN 10 1HB GLN 10 -9.060 7.607 -0.318 320 2HB GLN 10 2HB GLN 10 -7.988 8.354 -1.496 321 1HG GLN 10 1HG GLN 10 -10.367 6.610 -2.098 322 2HG GLN 10 2HG GLN 10 -10.268 8.356 -2.296 323 1HE2 GLN 10 1HE2 GLN 10 -9.191 8.063 -5.557 324 2HE2 GLN 10 2HE2 GLN 10 -10.099 8.908 -4.347 325 H ALA 11 H ALA 11 -7.747 5.692 1.209 326 HA ALA 11 HA ALA 11 -5.424 7.102 2.018 327 1HB ALA 11 1HB ALA 11 -7.511 5.915 3.338 328 2HB ALA 11 2HB ALA 11 -6.168 4.834 3.711 329 3HB ALA 11 3HB ALA 11 -6.053 6.551 4.102 330 H LEU 12 H LEU 12 -6.081 3.742 1.222 331 HA LEU 12 HA LEU 12 -3.512 2.725 1.802 332 1HB LEU 12 1HB LEU 12 -5.783 1.775 0.090 333 2HB LEU 12 2HB LEU 12 -4.259 0.915 0.121 334 HG LEU 12 HG LEU 12 -5.823 1.484 2.624 335 1HD1 LEU 12 1HD1 LEU 12 -6.378 -0.436 0.501 336 2HD1 LEU 12 2HD1 LEU 12 -6.131 -1.198 2.073 337 3HD1 LEU 12 3HD1 LEU 12 -7.367 0.045 1.879 338 1HD2 LEU 12 1HD2 LEU 12 -3.272 0.373 2.008 339 2HD2 LEU 12 2HD2 LEU 12 -4.029 0.596 3.586 340 3HD2 LEU 12 3HD2 LEU 12 -4.296 -0.894 2.680 341 H LYS 13 H LYS 13 -5.040 3.720 -1.260 342 HA LYS 13 HA LYS 13 -2.860 3.273 -2.944 343 1HB LYS 13 1HB LYS 13 -5.318 4.898 -3.036 344 2HB LYS 13 2HB LYS 13 -4.018 5.488 -4.058 345 1HG LYS 13 1HG LYS 13 -5.574 4.000 -5.243 346 2HG LYS 13 2HG LYS 13 -3.921 3.391 -5.237 347 1HD LYS 13 1HD LYS 13 -4.448 1.803 -3.520 348 2HD LYS 13 2HD LYS 13 -6.056 2.496 -3.306 349 1HE LYS 13 1HE LYS 13 -6.176 0.440 -4.601 350 2HE LYS 13 2HE LYS 13 -6.640 1.824 -5.588 351 1HZ LYS 13 1HZ LYS 13 -4.348 1.817 -6.504 352 2HZ LYS 13 2HZ LYS 13 -4.042 0.380 -5.652 353 3HZ LYS 13 3HZ LYS 13 -5.227 0.414 -6.865 354 H ALA 14 H ALA 14 -3.622 6.038 -0.875 355 HA ALA 14 HA ALA 14 -1.612 7.784 -1.818 356 1HB ALA 14 1HB ALA 14 -3.020 7.565 0.832 357 2HB ALA 14 2HB ALA 14 -1.804 8.802 0.510 358 3HB ALA 14 3HB ALA 14 -3.279 8.743 -0.455 359 H ARG 15 H ARG 15 -1.614 5.270 0.636 360 HA ARG 15 HA ARG 15 1.091 5.725 1.486 361 1HB ARG 15 1HB ARG 15 -0.734 3.332 1.821 362 2HB ARG 15 2HB ARG 15 0.838 3.492 2.586 363 1HG ARG 15 1HG ARG 15 -1.462 5.372 3.037 364 2HG ARG 15 2HG ARG 15 -1.079 3.992 4.067 365 1HD ARG 15 1HD ARG 15 0.635 6.406 3.535 366 2HD ARG 15 2HD ARG 15 -0.153 5.958 5.042 367 HE ARG 15 HE ARG 15 1.534 3.858 4.340 368 1HH1 ARG 15 1HH1 ARG 15 1.792 7.228 5.254 369 2HH1 ARG 15 2HH1 ARG 15 3.354 7.049 5.989 370 1HH2 ARG 15 1HH2 ARG 15 3.573 3.603 5.328 371 2HH2 ARG 15 2HH2 ARG 15 4.355 4.972 6.051 372 H ASN 16 H ASN 16 -0.550 3.422 -0.591 373 HA ASN 16 HA ASN 16 1.606 1.821 -1.297 374 1HB ASN 16 1HB ASN 16 -1.023 2.502 -2.573 375 2HB ASN 16 2HB ASN 16 0.115 1.472 -3.414 376 1HD2 ASN 16 1HD2 ASN 16 -1.090 -1.320 -1.785 377 2HD2 ASN 16 2HD2 ASN 16 -0.527 -0.566 -3.230 378 H TYR 17 H TYR 17 0.284 4.704 -2.846 379 HA TYR 17 HA TYR 17 1.939 4.815 -5.091 380 1HB TYR 17 1HB TYR 17 -0.174 6.188 -4.347 381 2HB TYR 17 2HB TYR 17 1.012 7.290 -3.670 382 HD1 TYR 17 HD1 TYR 17 2.957 7.936 -5.426 383 HD2 TYR 17 HD2 TYR 17 -0.955 6.625 -6.453 384 HE1 TYR 17 HE1 TYR 17 3.175 9.017 -7.623 385 HE2 TYR 17 HE2 TYR 17 -0.747 7.700 -8.652 386 HH TYR 17 HH TYR 17 0.514 8.935 -9.988 387 H ALA 18 H ALA 18 2.395 6.114 -1.818 388 HA ALA 18 HA ALA 18 4.883 7.397 -2.459 389 1HB ALA 18 1HB ALA 18 3.343 8.120 -0.617 390 2HB ALA 18 2HB ALA 18 3.871 6.701 0.288 391 3HB ALA 18 3HB ALA 18 5.036 7.949 -0.154 392 H ALA 19 H ALA 19 3.977 4.434 -0.736 393 HA ALA 19 HA ALA 19 6.554 3.631 -0.006 394 1HB ALA 19 1HB ALA 19 4.126 2.714 0.574 395 2HB ALA 19 2HB ALA 19 4.587 1.523 -0.642 396 3HB ALA 19 3HB ALA 19 5.589 1.752 0.790 397 H LYS 20 H LYS 20 4.711 3.008 -2.967 398 HA LYS 20 HA LYS 20 6.465 1.126 -4.088 399 1HB LYS 20 1HB LYS 20 4.471 3.041 -5.240 400 2HB LYS 20 2HB LYS 20 5.503 2.098 -6.311 401 1HG LYS 20 1HG LYS 20 4.646 0.046 -5.446 402 2HG LYS 20 2HG LYS 20 3.787 0.889 -4.158 403 1HD LYS 20 1HD LYS 20 2.325 1.941 -5.784 404 2HD LYS 20 2HD LYS 20 3.214 1.176 -7.105 405 1HE LYS 20 1HE LYS 20 2.556 -1.014 -6.329 406 2HE LYS 20 2HE LYS 20 1.778 -0.317 -4.913 407 1HZ LYS 20 1HZ LYS 20 0.467 0.967 -6.808 408 2HZ LYS 20 2HZ LYS 20 0.853 -0.444 -7.665 409 3HZ LYS 20 3HZ LYS 20 -0.020 -0.556 -6.224 410 H GLN 21 H GLN 21 6.472 4.648 -4.178 411 HA GLN 21 HA GLN 21 8.727 4.850 -5.926 412 1HB GLN 21 1HB GLN 21 7.573 6.850 -3.971 413 2HB GLN 21 2HB GLN 21 8.800 7.211 -5.177 414 1HG GLN 21 1HG GLN 21 7.258 6.736 -6.955 415 2HG GLN 21 2HG GLN 21 6.030 6.219 -5.796 416 1HE2 GLN 21 1HE2 GLN 21 4.740 9.385 -5.446 417 2HE2 GLN 21 2HE2 GLN 21 4.561 7.659 -5.347 418 H LYS 22 H LYS 22 8.203 4.607 -2.494 419 HA LYS 22 HA LYS 22 10.805 5.274 -1.631 420 1HB LYS 22 1HB LYS 22 8.369 4.287 -0.464 421 2HB LYS 22 2HB LYS 22 9.722 3.336 0.127 422 1HG LYS 22 1HG LYS 22 9.543 6.340 0.246 423 2HG LYS 22 2HG LYS 22 9.174 5.243 1.579 424 1HD LYS 22 1HD LYS 22 11.499 4.363 1.414 425 2HD LYS 22 2HD LYS 22 11.840 5.599 0.204 426 1HE LYS 22 1HE LYS 22 11.243 7.330 1.856 427 2HE LYS 22 2HE LYS 22 10.999 6.067 3.058 428 1HZ LYS 22 1HZ LYS 22 13.571 6.125 1.673 429 2HZ LYS 22 2HZ LYS 22 13.280 7.346 2.809 430 3HZ LYS 22 3HZ LYS 22 13.217 5.713 3.286 431 H VAL 23 H VAL 23 9.252 2.161 -2.356 432 HA VAL 23 HA VAL 23 11.393 0.473 -1.788 433 HB VAL 23 HB VAL 23 9.326 0.132 -3.980 434 1HG1 VAL 23 1HG1 VAL 23 11.461 -1.334 -3.929 435 2HG1 VAL 23 2HG1 VAL 23 10.685 -2.106 -2.547 436 3HG1 VAL 23 3HG1 VAL 23 9.884 -2.106 -4.118 437 1HG2 VAL 23 1HG2 VAL 23 8.950 0.245 -1.202 438 2HG2 VAL 23 2HG2 VAL 23 7.800 -0.303 -2.420 439 3HG2 VAL 23 3HG2 VAL 23 8.867 -1.465 -1.633 440 H GLN 24 H GLN 24 10.530 2.029 -4.871 441 HA GLN 24 HA GLN 24 12.722 1.011 -6.331 442 1HB GLN 24 1HB GLN 24 11.029 3.468 -6.787 443 2HB GLN 24 2HB GLN 24 12.183 2.831 -7.949 444 1HG GLN 24 1HG GLN 24 9.804 1.315 -6.897 445 2HG GLN 24 2HG GLN 24 9.848 2.193 -8.425 446 1HE2 GLN 24 1HE2 GLN 24 11.225 -0.435 -10.171 447 2HE2 GLN 24 2HE2 GLN 24 10.328 1.059 -10.145 448 H ALA 25 H ALA 25 12.292 3.930 -4.422 449 HA ALA 25 HA ALA 25 14.735 5.156 -5.225 450 1HB ALA 25 1HB ALA 25 12.679 6.231 -4.089 451 2HB ALA 25 2HB ALA 25 13.418 5.684 -2.586 452 3HB ALA 25 3HB ALA 25 14.284 6.805 -3.638 453 H LEU 26 H LEU 26 13.763 3.198 -2.451 454 HA LEU 26 HA LEU 26 16.226 3.260 -1.090 455 1HB LEU 26 1HB LEU 26 14.019 1.205 -1.078 456 2HB LEU 26 2HB LEU 26 15.374 1.201 0.035 457 HG LEU 26 HG LEU 26 13.350 3.427 -0.188 458 1HD1 LEU 26 1HD1 LEU 26 12.591 1.133 0.707 459 2HD1 LEU 26 2HD1 LEU 26 13.590 1.526 2.106 460 3HD1 LEU 26 3HD1 LEU 26 12.246 2.577 1.661 461 1HD2 LEU 26 1HD2 LEU 26 15.934 3.396 0.877 462 2HD2 LEU 26 2HD2 LEU 26 14.682 4.615 1.126 463 3HD2 LEU 26 3HD2 LEU 26 14.848 3.273 2.260 464 H ARG 27 H ARG 27 14.906 1.014 -3.503 465 HA ARG 27 HA ARG 27 17.082 -0.801 -3.427 466 1HB ARG 27 1HB ARG 27 14.784 -0.293 -5.249 467 2HB ARG 27 2HB ARG 27 16.124 -1.256 -5.862 468 1HG ARG 27 1HG ARG 27 15.794 -2.942 -4.318 469 2HG ARG 27 2HG ARG 27 14.879 -1.900 -3.227 470 1HD ARG 27 1HD ARG 27 12.979 -1.946 -4.643 471 2HD ARG 27 2HD ARG 27 13.896 -2.674 -5.958 472 HE ARG 27 HE ARG 27 12.700 -4.025 -3.728 473 1HH1 ARG 27 1HH1 ARG 27 15.181 -4.219 -6.207 474 2HH1 ARG 27 2HH1 ARG 27 15.422 -5.928 -5.991 475 1HH2 ARG 27 1HH2 ARG 27 13.018 -6.255 -3.454 476 2HH2 ARG 27 2HH2 ARG 27 14.182 -7.084 -4.457 477 H HIS 28 H HIS 28 16.574 2.241 -4.980 478 HA HIS 28 HA HIS 28 18.724 1.912 -6.881 479 1HB HIS 28 1HB HIS 28 16.654 3.400 -7.169 480 2HB HIS 28 2HB HIS 28 17.443 4.512 -6.055 481 HD1 HIS 28 HD1 HIS 28 18.336 2.749 -9.326 482 HD2 HIS 28 HD2 HIS 28 18.916 6.355 -7.327 483 HE1 HIS 28 HE1 HIS 28 19.658 4.231 -10.894 484 H LYS 29 H LYS 29 18.168 3.572 -3.823 485 HA LYS 29 HA LYS 29 20.765 4.756 -3.692 486 1HB LYS 29 1HB LYS 29 18.755 5.698 -2.577 487 2HB LYS 29 2HB LYS 29 18.736 4.313 -1.493 488 1HG LYS 29 1HG LYS 29 20.958 4.969 -0.662 489 2HG LYS 29 2HG LYS 29 20.903 6.391 -1.703 490 1HD LYS 29 1HD LYS 29 18.885 7.157 -0.534 491 2HD LYS 29 2HD LYS 29 18.975 5.751 0.528 492 1HE LYS 29 1HE LYS 29 21.066 7.909 0.269 493 2HE LYS 29 2HE LYS 29 19.914 7.750 1.590 494 1HZ LYS 29 1HZ LYS 29 21.533 5.406 1.051 495 2HZ LYS 29 2HZ LYS 29 22.381 6.748 1.635 496 3HZ LYS 29 3HZ LYS 29 21.089 6.104 2.531 497 H CYS 30 H CYS 30 19.235 1.944 -2.207 498 HA CYS 30 HA CYS 30 21.870 0.786 -1.680 499 1HB CYS 30 1HB CYS 30 19.711 1.068 0.424 500 2HB CYS 30 2HB CYS 30 21.177 0.115 0.606 501 H GLY 31 H GLY 31 21.202 -0.554 -3.482 502 1HA GLY 31 1HA GLY 31 19.413 -2.722 -2.591 503 2HA GLY 31 2HA GLY 31 19.216 -2.018 -4.190 504 1HN NH2 32 1HN NH2 32 20.710 -4.411 -2.409 505 2HN NH2 32 2HN NH2 32 21.891 -4.913 -3.571 Start of MODEL 21 1 1H ACE 0 1H ACE 0 -19.216 1.484 -6.853 2 2H ACE 0 2H ACE 0 -18.247 2.000 -5.470 3 3H ACE 0 3H ACE 0 -19.860 2.672 -5.716 4 H GLU 1 H GLU 1 -19.245 -0.694 -6.321 5 HA GLU 1 HA GLU 1 -21.181 -1.440 -4.315 6 1HB GLU 1 1HB GLU 1 -21.140 -2.556 -6.505 7 2HB GLU 1 2HB GLU 1 -19.518 -3.146 -6.165 8 1HG GLU 1 1HG GLU 1 -20.318 -4.526 -4.394 9 2HG GLU 1 2HG GLU 1 -21.942 -3.845 -4.541 10 H VAL 2 H VAL 2 -20.826 -2.651 -2.478 11 HA VAL 2 HA VAL 2 -18.482 -2.223 -1.037 12 HB VAL 2 HB VAL 2 -20.440 -4.478 -0.593 13 1HG1 VAL 2 1HG1 VAL 2 -18.309 -3.221 1.081 14 2HG1 VAL 2 2HG1 VAL 2 -19.727 -3.939 1.844 15 3HG1 VAL 2 3HG1 VAL 2 -18.682 -4.928 0.825 16 1HG2 VAL 2 1HG2 VAL 2 -20.554 -1.581 0.180 17 2HG2 VAL 2 2HG2 VAL 2 -21.779 -2.552 -0.639 18 3HG2 VAL 2 3HG2 VAL 2 -21.435 -2.820 1.070 19 H ALA 3 H ALA 3 -19.534 -5.146 -2.787 20 HA ALA 3 HA ALA 3 -17.341 -6.765 -2.112 21 1HB ALA 3 1HB ALA 3 -19.648 -7.072 -3.594 22 2HB ALA 3 2HB ALA 3 -18.354 -7.301 -4.771 23 3HB ALA 3 3HB ALA 3 -18.410 -8.298 -3.317 24 H GLN 4 H GLN 4 -17.843 -4.550 -4.799 25 HA GLN 4 HA GLN 4 -15.472 -5.163 -6.211 26 1HB GLN 4 1HB GLN 4 -16.906 -2.511 -6.147 27 2HB GLN 4 2HB GLN 4 -15.871 -3.123 -7.431 28 1HG GLN 4 1HG GLN 4 -18.592 -4.150 -6.646 29 2HG GLN 4 2HG GLN 4 -18.166 -3.275 -8.116 30 1HE2 GLN 4 1HE2 GLN 4 -18.178 -7.166 -8.247 31 2HE2 GLN 4 2HE2 GLN 4 -19.086 -6.153 -7.170 32 H LEU 5 H LEU 5 -16.326 -2.639 -3.901 33 HA LEU 5 HA LEU 5 -13.852 -1.336 -3.808 34 1HB LEU 5 1HB LEU 5 -16.098 -1.580 -1.829 35 2HB LEU 5 2HB LEU 5 -14.695 -0.564 -1.542 36 HG LEU 5 HG LEU 5 -16.600 -0.267 -3.868 37 1HD1 LEU 5 1HD1 LEU 5 -17.527 0.241 -1.577 38 2HD1 LEU 5 2HD1 LEU 5 -16.333 1.534 -1.478 39 3HD1 LEU 5 3HD1 LEU 5 -17.565 1.568 -2.739 40 1HD2 LEU 5 1HD2 LEU 5 -14.100 1.132 -3.039 41 2HD2 LEU 5 2HD2 LEU 5 -14.657 0.678 -4.650 42 3HD2 LEU 5 3HD2 LEU 5 -15.381 2.056 -3.821 43 H GLU 6 H GLU 6 -15.102 -4.101 -1.995 44 HA GLU 6 HA GLU 6 -13.019 -4.308 -0.107 45 1HB GLU 6 1HB GLU 6 -14.864 -6.357 -1.336 46 2HB GLU 6 2HB GLU 6 -13.660 -6.797 -0.135 47 1HG GLU 6 1HG GLU 6 -15.740 -4.691 0.355 48 2HG GLU 6 2HG GLU 6 -16.008 -6.400 0.694 49 H LYS 7 H LYS 7 -13.393 -5.623 -3.379 50 HA LYS 7 HA LYS 7 -10.926 -7.052 -3.365 51 1HB LYS 7 1HB LYS 7 -12.711 -6.105 -5.603 52 2HB LYS 7 2HB LYS 7 -11.241 -7.030 -5.883 53 1HG LYS 7 1HG LYS 7 -12.152 -8.846 -4.491 54 2HG LYS 7 2HG LYS 7 -13.649 -7.927 -4.309 55 1HD LYS 7 1HD LYS 7 -13.999 -8.001 -6.720 56 2HD LYS 7 2HD LYS 7 -12.478 -8.876 -6.924 57 1HE LYS 7 1HE LYS 7 -13.361 -10.710 -5.556 58 2HE LYS 7 2HE LYS 7 -14.887 -9.846 -5.390 59 1HZ LYS 7 1HZ LYS 7 -13.996 -10.219 -8.116 60 2HZ LYS 7 2HZ LYS 7 -14.364 -11.655 -7.292 61 3HZ LYS 7 3HZ LYS 7 -15.535 -10.434 -7.436 62 H GLU 8 H GLU 8 -11.867 -3.793 -4.182 63 HA GLU 8 HA GLU 8 -9.444 -3.042 -5.472 64 1HB GLU 8 1HB GLU 8 -11.567 -1.818 -5.760 65 2HB GLU 8 2HB GLU 8 -11.535 -1.356 -4.067 66 1HG GLU 8 1HG GLU 8 -10.789 0.523 -5.174 67 2HG GLU 8 2HG GLU 8 -9.305 -0.236 -4.606 68 H VAL 9 H VAL 9 -10.706 -2.763 -2.171 69 HA VAL 9 HA VAL 9 -8.492 -1.392 -1.071 70 HB VAL 9 HB VAL 9 -10.593 -3.156 0.222 71 1HG1 VAL 9 1HG1 VAL 9 -8.119 -2.039 1.332 72 2HG1 VAL 9 2HG1 VAL 9 -9.568 -1.602 2.235 73 3HG1 VAL 9 3HG1 VAL 9 -9.175 -3.302 1.967 74 1HG2 VAL 9 1HG2 VAL 9 -11.222 -0.925 -0.790 75 2HG2 VAL 9 2HG2 VAL 9 -11.619 -1.139 0.914 76 3HG2 VAL 9 3HG2 VAL 9 -10.217 -0.175 0.449 77 H ALA 10 H ALA 10 -9.346 -4.811 -1.286 78 HA ALA 10 HA ALA 10 -7.058 -5.800 0.049 79 1HB ALA 10 1HB ALA 10 -9.173 -6.969 -1.678 80 2HB ALA 10 2HB ALA 10 -7.701 -7.905 -1.415 81 3HB ALA 10 3HB ALA 10 -8.682 -7.399 -0.040 82 H GLN 11 H GLN 11 -7.639 -4.754 -3.212 83 HA GLN 11 HA GLN 11 -5.428 -6.028 -4.454 84 1HB GLN 11 1HB GLN 11 -7.483 -4.868 -5.550 85 2HB GLN 11 2HB GLN 11 -6.578 -3.381 -5.320 86 1HG GLN 11 1HG GLN 11 -6.156 -4.078 -7.522 87 2HG GLN 11 2HG GLN 11 -4.699 -4.432 -6.598 88 1HE2 GLN 11 1HE2 GLN 11 -6.759 -7.870 -6.920 89 2HE2 GLN 11 2HE2 GLN 11 -7.268 -6.548 -5.923 90 H ALA 12 H ALA 12 -5.992 -2.808 -3.131 91 HA ALA 12 HA ALA 12 -3.348 -1.882 -3.549 92 1HB ALA 12 1HB ALA 12 -5.760 -0.881 -2.190 93 2HB ALA 12 2HB ALA 12 -4.217 -0.244 -1.622 94 3HB ALA 12 3HB ALA 12 -4.672 -0.072 -3.318 95 H GLU 13 H GLU 13 -5.063 -3.220 -0.761 96 HA GLU 13 HA GLU 13 -3.110 -2.918 1.185 97 1HB GLU 13 1HB GLU 13 -5.366 -4.818 0.757 98 2HB GLU 13 2HB GLU 13 -4.198 -5.198 2.012 99 1HG GLU 13 1HG GLU 13 -5.575 -2.540 1.874 100 2HG GLU 13 2HG GLU 13 -6.292 -3.928 2.690 101 H ALA 14 H ALA 14 -3.540 -5.548 -1.162 102 HA ALA 14 HA ALA 14 -1.540 -7.247 -0.208 103 1HB ALA 14 1HB ALA 14 -3.237 -7.139 -2.466 104 2HB ALA 14 2HB ALA 14 -1.592 -7.375 -3.058 105 3HB ALA 14 3HB ALA 14 -2.278 -8.502 -1.888 106 H GLU 15 H GLU 15 -1.326 -4.772 -2.780 107 HA GLU 15 HA GLU 15 1.455 -5.066 -3.164 108 1HB GLU 15 1HB GLU 15 -0.407 -2.768 -3.725 109 2HB GLU 15 2HB GLU 15 1.306 -2.706 -4.100 110 1HG GLU 15 1HG GLU 15 1.010 -4.700 -5.537 111 2HG GLU 15 2HG GLU 15 -0.723 -4.593 -5.241 112 H ASN 16 H ASN 16 -0.449 -2.733 -1.290 113 HA ASN 16 HA ASN 16 1.562 -1.150 -0.287 114 1HB ASN 16 1HB ASN 16 -0.973 -0.928 -0.016 115 2HB ASN 16 2HB ASN 16 -0.817 -2.020 1.352 116 1HD2 ASN 16 1HD2 ASN 16 -0.253 1.850 1.876 117 2HD2 ASN 16 2HD2 ASN 16 -1.029 1.121 0.504 118 H TYR 17 H TYR 17 0.290 -4.160 1.040 119 HA TYR 17 HA TYR 17 1.798 -4.331 3.371 120 1HB TYR 17 1HB TYR 17 -0.093 -5.845 2.753 121 2HB TYR 17 2HB TYR 17 0.953 -6.612 1.567 122 HD1 TYR 17 HD1 TYR 17 1.211 -5.688 5.189 123 HD2 TYR 17 HD2 TYR 17 1.763 -8.660 2.196 124 HE1 TYR 17 HE1 TYR 17 2.027 -7.255 6.900 125 HE2 TYR 17 HE2 TYR 17 2.579 -10.235 3.897 126 HH TYR 17 HH TYR 17 3.111 -9.216 7.236 127 H GLN 18 H GLN 18 2.517 -5.411 0.093 128 HA GLN 18 HA GLN 18 5.053 -6.551 0.705 129 1HB GLN 18 1HB GLN 18 3.951 -5.573 -1.934 130 2HB GLN 18 2HB GLN 18 5.378 -6.579 -1.738 131 1HG GLN 18 1HG GLN 18 3.995 -8.358 -0.801 132 2HG GLN 18 2HG GLN 18 2.565 -7.347 -0.999 133 1HE2 GLN 18 1HE2 GLN 18 3.754 -9.661 -3.971 134 2HE2 GLN 18 2HE2 GLN 18 4.244 -9.808 -2.316 135 H LEU 19 H LEU 19 4.005 -3.434 -0.582 136 HA LEU 19 HA LEU 19 6.507 -2.355 -1.182 137 1HB LEU 19 1HB LEU 19 4.188 -0.762 -0.117 138 2HB LEU 19 2HB LEU 19 5.472 -0.206 -1.165 139 HG LEU 19 HG LEU 19 3.219 -2.066 -1.899 140 1HD1 LEU 19 1HD1 LEU 19 3.392 0.708 -1.839 141 2HD1 LEU 19 2HD1 LEU 19 3.578 0.264 -3.535 142 3HD1 LEU 19 3HD1 LEU 19 2.160 -0.272 -2.635 143 1HD2 LEU 19 1HD2 LEU 19 5.814 -1.633 -3.168 144 2HD2 LEU 19 2HD2 LEU 19 4.644 -2.936 -3.379 145 3HD2 LEU 19 3HD2 LEU 19 4.433 -1.412 -4.241 146 H GLU 20 H GLU 20 4.592 -1.967 1.812 147 HA GLU 20 HA GLU 20 6.491 -0.417 3.170 148 1HB GLU 20 1HB GLU 20 4.327 -2.236 4.212 149 2HB GLU 20 2HB GLU 20 5.310 -1.220 5.255 150 1HG GLU 20 1HG GLU 20 4.523 0.725 3.792 151 2HG GLU 20 2HG GLU 20 3.301 -0.396 3.192 152 H GLN 21 H GLN 21 6.079 -3.937 3.061 153 HA GLN 21 HA GLN 21 8.059 -4.515 4.996 154 1HB GLN 21 1HB GLN 21 6.978 -6.167 2.713 155 2HB GLN 21 2HB GLN 21 8.109 -6.786 3.907 156 1HG GLN 21 1HG GLN 21 6.461 -6.226 5.674 157 2HG GLN 21 2HG GLN 21 5.322 -5.780 4.405 158 1HE2 GLN 21 1HE2 GLN 21 5.495 -9.519 5.597 159 2HE2 GLN 21 2HE2 GLN 21 6.061 -8.137 6.475 160 H GLU 22 H GLU 22 8.162 -4.193 1.478 161 HA GLU 22 HA GLU 22 10.876 -4.899 1.135 162 1HB GLU 22 1HB GLU 22 9.105 -4.729 -0.667 163 2HB GLU 22 2HB GLU 22 9.256 -2.981 -0.558 164 1HG GLU 22 1HG GLU 22 10.575 -3.590 -2.368 165 2HG GLU 22 2HG GLU 22 11.720 -3.317 -1.055 166 H VAL 23 H VAL 23 9.226 -1.782 1.599 167 HA VAL 23 HA VAL 23 11.461 -0.115 1.369 168 HB VAL 23 HB VAL 23 8.891 0.208 2.920 169 1HG1 VAL 23 1HG1 VAL 23 11.258 2.046 2.784 170 2HG1 VAL 23 2HG1 VAL 23 9.628 2.674 3.010 171 3HG1 VAL 23 3HG1 VAL 23 10.314 1.557 4.192 172 1HG2 VAL 23 1HG2 VAL 23 9.991 1.412 0.384 173 2HG2 VAL 23 2HG2 VAL 23 8.619 0.314 0.543 174 3HG2 VAL 23 3HG2 VAL 23 8.511 1.958 1.172 175 H ALA 24 H ALA 24 10.074 -1.715 4.225 176 HA ALA 24 HA ALA 24 11.881 -0.706 6.119 177 1HB ALA 24 1HB ALA 24 9.802 -2.651 6.060 178 2HB ALA 24 2HB ALA 24 11.214 -3.365 6.842 179 3HB ALA 24 3HB ALA 24 10.531 -1.860 7.458 180 H GLN 25 H GLN 25 11.954 -3.616 4.132 181 HA GLN 25 HA GLN 25 14.320 -4.746 5.089 182 1HB GLN 25 1HB GLN 25 12.580 -5.776 3.562 183 2HB GLN 25 2HB GLN 25 13.306 -4.870 2.244 184 1HG GLN 25 1HG GLN 25 15.084 -6.595 3.858 185 2HG GLN 25 2HG GLN 25 13.934 -7.388 2.792 186 1HE2 GLN 25 1HE2 GLN 25 15.756 -6.824 -0.081 187 2HE2 GLN 25 2HE2 GLN 25 14.406 -7.568 0.714 188 H LEU 26 H LEU 26 13.813 -2.726 2.208 189 HA LEU 26 HA LEU 26 16.490 -2.467 1.471 190 1HB LEU 26 1HB LEU 26 14.248 -0.497 1.043 191 2HB LEU 26 2HB LEU 26 15.762 -0.533 0.161 192 HG LEU 26 HG LEU 26 13.692 -2.733 0.122 193 1HD1 LEU 26 1HD1 LEU 26 13.573 -0.263 -1.132 194 2HD1 LEU 26 2HD1 LEU 26 14.187 -1.352 -2.375 195 3HD1 LEU 26 3HD1 LEU 26 12.661 -1.710 -1.563 196 1HD2 LEU 26 1HD2 LEU 26 16.220 -3.208 -0.280 197 2HD2 LEU 26 2HD2 LEU 26 15.015 -3.865 -1.390 198 3HD2 LEU 26 3HD2 LEU 26 15.926 -2.422 -1.832 199 H GLU 27 H GLU 27 14.512 -0.283 3.485 200 HA GLU 27 HA GLU 27 16.482 1.670 3.933 201 1HB GLU 27 1HB GLU 27 14.112 0.772 5.560 202 2HB GLU 27 2HB GLU 27 15.142 2.100 6.069 203 1HG GLU 27 1HG GLU 27 13.856 2.087 3.370 204 2HG GLU 27 2HG GLU 27 12.982 2.628 4.802 205 H HIS 28 H HIS 28 15.683 -1.254 5.708 206 HA HIS 28 HA HIS 28 17.471 -0.850 7.856 207 1HB HIS 28 1HB HIS 28 15.453 -2.303 7.899 208 2HB HIS 28 2HB HIS 28 16.280 -3.434 6.839 209 HD1 HIS 28 HD1 HIS 28 17.320 -1.779 10.141 210 HD2 HIS 28 HD2 HIS 28 17.053 -5.490 8.290 211 HE1 HIS 28 HE1 HIS 28 18.154 -3.478 11.826 212 H GLU 29 H GLU 29 17.840 -2.344 4.706 213 HA GLU 29 HA GLU 29 20.432 -3.433 5.442 214 1HB GLU 29 1HB GLU 29 18.893 -3.525 2.849 215 2HB GLU 29 2HB GLU 29 20.474 -4.260 3.083 216 1HG GLU 29 1HG GLU 29 17.909 -4.985 4.474 217 2HG GLU 29 2HG GLU 29 18.799 -5.946 3.292 218 H CYS 30 H CYS 30 19.093 -0.737 3.726 219 HA CYS 30 HA CYS 30 21.609 -0.032 2.471 220 1HB CYS 30 1HB CYS 30 19.372 0.391 1.408 221 2HB CYS 30 2HB CYS 30 19.087 1.623 2.632 222 H GLY 31 H GLY 31 19.763 0.936 5.296 223 1HA GLY 31 1HA GLY 31 22.103 2.416 6.221 224 2HA GLY 31 2HA GLY 31 20.602 3.320 6.075 225 1HN NH2 32 1HN NH2 32 21.252 0.029 7.189 226 2HN NH2 32 2HN NH2 32 20.548 0.230 8.758 227 1H ACE 0 1H ACE 0 -16.846 -2.304 6.624 228 2H ACE 0 2H ACE 0 -16.326 -0.618 6.567 229 3H ACE 0 3H ACE 0 -15.635 -1.794 5.443 230 H GLU 1 H GLU 1 -17.889 0.627 5.759 231 HA GLU 1 HA GLU 1 -19.836 -0.467 3.921 232 1HB GLU 1 1HB GLU 1 -20.765 1.912 4.056 233 2HB GLU 1 2HB GLU 1 -20.858 0.910 5.496 234 1HG GLU 1 1HG GLU 1 -18.834 2.063 6.341 235 2HG GLU 1 2HG GLU 1 -18.899 3.120 4.928 236 H VAL 2 H VAL 2 -20.534 1.104 2.091 237 HA VAL 2 HA VAL 2 -18.575 1.084 0.120 238 HB VAL 2 HB VAL 2 -21.133 2.676 0.324 239 1HG1 VAL 2 1HG1 VAL 2 -18.975 2.875 -1.659 240 2HG1 VAL 2 2HG1 VAL 2 -20.585 2.634 -2.336 241 3HG1 VAL 2 3HG1 VAL 2 -20.276 4.004 -1.272 242 1HG2 VAL 2 1HG2 VAL 2 -20.313 0.133 -1.046 243 2HG2 VAL 2 2HG2 VAL 2 -21.628 0.395 0.100 244 3HG2 VAL 2 3HG2 VAL 2 -21.745 1.033 -1.542 245 H GLN 3 H GLN 3 -19.811 3.883 1.942 246 HA GLN 3 HA GLN 3 -18.022 5.767 0.874 247 1HB GLN 3 1HB GLN 3 -20.186 6.040 2.353 248 2HB GLN 3 2HB GLN 3 -19.049 5.976 3.690 249 1HG GLN 3 1HG GLN 3 -18.681 7.901 1.428 250 2HG GLN 3 2HG GLN 3 -19.757 8.260 2.773 251 1HE2 GLN 3 1HE2 GLN 3 -16.559 7.800 4.868 252 2HE2 GLN 3 2HE2 GLN 3 -17.871 6.708 4.567 253 H ALA 4 H ALA 4 -17.797 3.531 3.564 254 HA ALA 4 HA ALA 4 -15.449 4.574 4.712 255 1HB ALA 4 1HB ALA 4 -17.222 2.445 5.223 256 2HB ALA 4 2HB ALA 4 -15.590 1.779 5.173 257 3HB ALA 4 3HB ALA 4 -15.967 3.103 6.274 258 H LEU 5 H LEU 5 -15.968 1.914 2.428 259 HA LEU 5 HA LEU 5 -13.237 1.196 2.242 260 1HB LEU 5 1HB LEU 5 -15.545 0.656 0.378 261 2HB LEU 5 2HB LEU 5 -13.968 -0.100 0.251 262 HG LEU 5 HG LEU 5 -15.817 -0.373 2.623 263 1HD1 LEU 5 1HD1 LEU 5 -16.469 -1.435 0.347 264 2HD1 LEU 5 2HD1 LEU 5 -15.169 -2.571 0.709 265 3HD1 LEU 5 3HD1 LEU 5 -16.534 -2.408 1.815 266 1HD2 LEU 5 1HD2 LEU 5 -13.046 -0.881 2.310 267 2HD2 LEU 5 2HD2 LEU 5 -14.080 -1.238 3.695 268 3HD2 LEU 5 3HD2 LEU 5 -13.880 -2.434 2.414 269 H LYS 6 H LYS 6 -15.265 3.399 0.335 270 HA LYS 6 HA LYS 6 -13.464 3.753 -1.799 271 1HB LYS 6 1HB LYS 6 -15.525 5.622 -0.621 272 2HB LYS 6 2HB LYS 6 -14.637 5.968 -2.098 273 1HG LYS 6 1HG LYS 6 -15.577 4.033 -3.174 274 2HG LYS 6 2HG LYS 6 -16.376 3.554 -1.677 275 1HD LYS 6 1HD LYS 6 -18.010 4.593 -3.065 276 2HD LYS 6 2HD LYS 6 -17.628 5.715 -1.758 277 1HE LYS 6 1HE LYS 6 -16.154 6.965 -3.233 278 2HE LYS 6 2HE LYS 6 -16.469 5.821 -4.540 279 1HZ LYS 6 1HZ LYS 6 -18.728 7.202 -3.271 280 2HZ LYS 6 2HZ LYS 6 -17.774 8.042 -4.394 281 3HZ LYS 6 3HZ LYS 6 -18.575 6.622 -4.856 282 H LYS 7 H LYS 7 -13.663 5.309 1.354 283 HA LYS 7 HA LYS 7 -11.572 7.185 0.789 284 1HB LYS 7 1HB LYS 7 -13.110 6.381 3.215 285 2HB LYS 7 2HB LYS 7 -11.574 7.203 3.452 286 1HG LYS 7 1HG LYS 7 -13.430 8.776 3.471 287 2HG LYS 7 2HG LYS 7 -12.353 9.079 2.108 288 1HD LYS 7 1HD LYS 7 -13.945 7.716 0.700 289 2HD LYS 7 2HD LYS 7 -15.057 7.752 2.069 290 1HE LYS 7 1HE LYS 7 -15.077 10.193 1.996 291 2HE LYS 7 2HE LYS 7 -13.949 10.167 0.640 292 1HZ LYS 7 1HZ LYS 7 -16.595 8.840 0.526 293 2HZ LYS 7 2HZ LYS 7 -16.374 10.458 0.078 294 3HZ LYS 7 3HZ LYS 7 -15.567 9.225 -0.761 295 H ARG 8 H ARG 8 -11.778 3.944 2.041 296 HA ARG 8 HA ARG 8 -9.140 3.726 3.067 297 1HB ARG 8 1HB ARG 8 -10.917 2.094 3.594 298 2HB ARG 8 2HB ARG 8 -10.927 1.575 1.914 299 1HG ARG 8 1HG ARG 8 -9.668 -0.029 3.083 300 2HG ARG 8 2HG ARG 8 -8.498 0.965 2.212 301 1HD ARG 8 1HD ARG 8 -8.214 2.306 4.312 302 2HD ARG 8 2HD ARG 8 -9.216 1.106 5.127 303 HE ARG 8 HE ARG 8 -7.076 -0.185 3.815 304 1HH1 ARG 8 1HH1 ARG 8 -7.685 1.922 6.536 305 2HH1 ARG 8 2HH1 ARG 8 -6.378 1.294 7.490 306 1HH2 ARG 8 1HH2 ARG 8 -5.270 -0.961 5.020 307 2HH2 ARG 8 2HH2 ARG 8 -4.972 -0.302 6.610 308 H VAL 9 H VAL 9 -10.626 3.116 -0.061 309 HA VAL 9 HA VAL 9 -8.435 2.022 -1.401 310 HB VAL 9 HB VAL 9 -10.715 3.690 -2.475 311 1HG1 VAL 9 1HG1 VAL 9 -8.600 2.104 -3.924 312 2HG1 VAL 9 2HG1 VAL 9 -10.113 2.620 -4.669 313 3HG1 VAL 9 3HG1 VAL 9 -8.959 3.823 -4.087 314 1HG2 VAL 9 1HG2 VAL 9 -11.117 1.429 -1.328 315 2HG2 VAL 9 2HG2 VAL 9 -11.826 1.691 -2.922 316 3HG2 VAL 9 3HG2 VAL 9 -10.359 0.725 -2.758 317 H GLN 10 H GLN 10 -9.573 5.396 -1.330 318 HA GLN 10 HA GLN 10 -7.507 6.494 -2.850 319 1HB GLN 10 1HB GLN 10 -9.190 7.727 -0.675 320 2HB GLN 10 2HB GLN 10 -8.114 8.645 -1.721 321 1HG GLN 10 1HG GLN 10 -10.445 6.982 -2.642 322 2HG GLN 10 2HG GLN 10 -10.440 8.735 -2.471 323 1HE2 GLN 10 1HE2 GLN 10 -9.374 7.189 -5.910 324 2HE2 GLN 10 2HE2 GLN 10 -10.342 6.422 -4.688 325 H ALA 11 H ALA 11 -7.733 5.977 0.640 326 HA ALA 11 HA ALA 11 -5.341 7.301 1.338 327 1HB ALA 11 1HB ALA 11 -6.793 5.058 2.742 328 2HB ALA 11 2HB ALA 11 -5.500 6.030 3.444 329 3HB ALA 11 3HB ALA 11 -7.030 6.787 3.000 330 H LEU 12 H LEU 12 -6.089 3.980 0.469 331 HA LEU 12 HA LEU 12 -3.515 2.914 0.949 332 1HB LEU 12 1HB LEU 12 -5.875 2.015 -0.657 333 2HB LEU 12 2HB LEU 12 -4.363 1.136 -0.720 334 HG LEU 12 HG LEU 12 -5.805 1.692 1.865 335 1HD1 LEU 12 1HD1 LEU 12 -6.788 0.105 -0.172 336 2HD1 LEU 12 2HD1 LEU 12 -5.929 -1.036 0.864 337 3HD1 LEU 12 3HD1 LEU 12 -7.203 -0.017 1.536 338 1HD2 LEU 12 1HD2 LEU 12 -3.403 1.157 1.973 339 2HD2 LEU 12 2HD2 LEU 12 -4.399 -0.109 2.690 340 3HD2 LEU 12 3HD2 LEU 12 -3.704 -0.334 1.082 341 H LYS 13 H LYS 13 -5.116 3.922 -2.092 342 HA LYS 13 HA LYS 13 -2.957 3.366 -3.785 343 1HB LYS 13 1HB LYS 13 -4.940 5.635 -4.139 344 2HB LYS 13 2HB LYS 13 -3.966 4.892 -5.396 345 1HG LYS 13 1HG LYS 13 -6.439 3.914 -4.073 346 2HG LYS 13 2HG LYS 13 -5.973 3.884 -5.773 347 1HD LYS 13 1HD LYS 13 -4.251 2.143 -5.127 348 2HD LYS 13 2HD LYS 13 -5.058 2.073 -3.562 349 1HE LYS 13 1HE LYS 13 -5.925 0.305 -4.922 350 2HE LYS 13 2HE LYS 13 -7.177 1.526 -4.714 351 1HZ LYS 13 1HZ LYS 13 -5.440 1.267 -7.109 352 2HZ LYS 13 2HZ LYS 13 -7.033 0.692 -6.994 353 3HZ LYS 13 3HZ LYS 13 -6.725 2.357 -6.912 354 H ALA 14 H ALA 14 -3.669 6.256 -1.863 355 HA ALA 14 HA ALA 14 -1.600 7.869 -2.921 356 1HB ALA 14 1HB ALA 14 -3.592 8.133 -0.955 357 2HB ALA 14 2HB ALA 14 -2.055 8.459 -0.151 358 3HB ALA 14 3HB ALA 14 -2.516 9.384 -1.581 359 H ARG 15 H ARG 15 -1.698 5.443 -0.407 360 HA ARG 15 HA ARG 15 0.972 5.936 0.559 361 1HB ARG 15 1HB ARG 15 -1.076 3.777 0.981 362 2HB ARG 15 2HB ARG 15 0.571 3.553 1.540 363 1HG ARG 15 1HG ARG 15 -1.175 5.862 2.349 364 2HG ARG 15 2HG ARG 15 -1.022 4.359 3.262 365 1HD ARG 15 1HD ARG 15 1.458 4.775 3.310 366 2HD ARG 15 2HD ARG 15 1.125 6.369 2.648 367 HE ARG 15 HE ARG 15 0.452 7.053 4.718 368 1HH1 ARG 15 1HH1 ARG 15 0.510 3.541 4.667 369 2HH1 ARG 15 2HH1 ARG 15 0.138 3.386 6.355 370 1HH2 ARG 15 1HH2 ARG 15 -0.047 6.823 6.951 371 2HH2 ARG 15 2HH2 ARG 15 -0.163 5.229 7.638 372 H ASN 16 H ASN 16 -0.629 3.619 -1.508 373 HA ASN 16 HA ASN 16 1.501 1.938 -2.093 374 1HB ASN 16 1HB ASN 16 -1.080 2.653 -3.420 375 2HB ASN 16 2HB ASN 16 0.072 1.669 -4.302 376 1HD2 ASN 16 1HD2 ASN 16 -1.003 -1.211 -2.764 377 2HD2 ASN 16 2HD2 ASN 16 -0.378 -0.398 -4.148 378 H TYR 17 H TYR 17 0.342 4.824 -3.779 379 HA TYR 17 HA TYR 17 2.165 4.789 -5.895 380 1HB TYR 17 1HB TYR 17 0.063 6.254 -5.470 381 2HB TYR 17 2HB TYR 17 1.176 7.331 -4.639 382 HD1 TYR 17 HD1 TYR 17 3.366 7.915 -6.072 383 HD2 TYR 17 HD2 TYR 17 -0.350 6.638 -7.690 384 HE1 TYR 17 HE1 TYR 17 3.965 8.929 -8.229 385 HE2 TYR 17 HE2 TYR 17 0.236 7.648 -9.854 386 HH TYR 17 HH TYR 17 3.010 9.700 -10.235 387 H ALA 18 H ALA 18 2.378 6.351 -2.706 388 HA ALA 18 HA ALA 18 4.917 7.534 -3.144 389 1HB ALA 18 1HB ALA 18 3.339 8.299 -1.416 390 2HB ALA 18 2HB ALA 18 3.611 6.803 -0.525 391 3HB ALA 18 3HB ALA 18 4.935 7.947 -0.753 392 H ALA 19 H ALA 19 3.920 4.550 -1.494 393 HA ALA 19 HA ALA 19 6.480 3.756 -0.670 394 1HB ALA 19 1HB ALA 19 3.932 2.249 -1.129 395 2HB ALA 19 2HB ALA 19 5.404 1.448 -0.580 396 3HB ALA 19 3HB ALA 19 4.677 2.725 0.397 397 H LYS 20 H LYS 20 4.710 3.091 -3.687 398 HA LYS 20 HA LYS 20 6.496 1.181 -4.713 399 1HB LYS 20 1HB LYS 20 4.598 3.092 -6.059 400 2HB LYS 20 2HB LYS 20 5.609 1.988 -6.985 401 1HG LYS 20 1HG LYS 20 4.614 0.088 -5.860 402 2HG LYS 20 2HG LYS 20 3.642 1.165 -4.859 403 1HD LYS 20 1HD LYS 20 2.483 1.979 -6.844 404 2HD LYS 20 2HD LYS 20 3.478 0.936 -7.864 405 1HE LYS 20 1HE LYS 20 2.590 -1.033 -6.714 406 2HE LYS 20 2HE LYS 20 1.603 0.007 -5.692 407 1HZ LYS 20 1HZ LYS 20 1.358 0.013 -8.641 408 2HZ LYS 20 2HZ LYS 20 0.477 -1.059 -7.664 409 3HZ LYS 20 3HZ LYS 20 0.259 0.613 -7.494 410 H GLN 21 H GLN 21 6.568 4.697 -4.801 411 HA GLN 21 HA GLN 21 8.867 4.784 -6.546 412 1HB GLN 21 1HB GLN 21 7.038 6.698 -5.347 413 2HB GLN 21 2HB GLN 21 8.705 7.227 -5.168 414 1HG GLN 21 1HG GLN 21 7.873 8.163 -7.177 415 2HG GLN 21 2HG GLN 21 9.001 6.886 -7.619 416 1HE2 GLN 21 1HE2 GLN 21 5.230 5.475 -7.994 417 2HE2 GLN 21 2HE2 GLN 21 5.885 5.942 -6.462 418 H LYS 22 H LYS 22 8.263 4.601 -3.133 419 HA LYS 22 HA LYS 22 10.869 5.360 -2.261 420 1HB LYS 22 1HB LYS 22 8.443 4.205 -1.068 421 2HB LYS 22 2HB LYS 22 9.928 3.609 -0.347 422 1HG LYS 22 1HG LYS 22 9.161 6.508 -0.600 423 2HG LYS 22 2HG LYS 22 8.998 5.523 0.855 424 1HD LYS 22 1HD LYS 22 11.529 5.076 0.545 425 2HD LYS 22 2HD LYS 22 11.486 6.500 -0.498 426 1HE LYS 22 1HE LYS 22 10.785 6.320 2.426 427 2HE LYS 22 2HE LYS 22 12.096 7.234 1.683 428 1HZ LYS 22 1HZ LYS 22 10.234 8.467 0.471 429 2HZ LYS 22 2HZ LYS 22 9.198 7.803 1.641 430 3HZ LYS 22 3HZ LYS 22 10.472 8.815 2.114 431 H VAL 23 H VAL 23 9.248 2.267 -2.844 432 HA VAL 23 HA VAL 23 11.334 0.541 -2.214 433 HB VAL 23 HB VAL 23 9.230 0.230 -4.364 434 1HG1 VAL 23 1HG1 VAL 23 11.499 -1.405 -3.719 435 2HG1 VAL 23 2HG1 VAL 23 10.004 -2.283 -3.392 436 3HG1 VAL 23 3HG1 VAL 23 10.299 -1.607 -4.993 437 1HG2 VAL 23 1HG2 VAL 23 9.312 -0.537 -1.458 438 2HG2 VAL 23 2HG2 VAL 23 8.117 0.448 -2.304 439 3HG2 VAL 23 3HG2 VAL 23 8.201 -1.287 -2.604 440 H GLN 24 H GLN 24 10.534 2.023 -5.357 441 HA GLN 24 HA GLN 24 12.671 0.831 -6.725 442 1HB GLN 24 1HB GLN 24 12.133 2.161 -8.561 443 2HB GLN 24 2HB GLN 24 10.607 1.956 -7.723 444 1HG GLN 24 1HG GLN 24 10.677 4.135 -6.869 445 2HG GLN 24 2HG GLN 24 12.353 4.358 -7.351 446 1HE2 GLN 24 1HE2 GLN 24 10.483 3.980 -10.809 447 2HE2 GLN 24 2HE2 GLN 24 10.940 2.672 -9.773 448 H ALA 25 H ALA 25 12.435 3.917 -5.013 449 HA ALA 25 HA ALA 25 14.995 4.888 -5.819 450 1HB ALA 25 1HB ALA 25 13.020 6.141 -4.669 451 2HB ALA 25 2HB ALA 25 13.776 5.594 -3.171 452 3HB ALA 25 3HB ALA 25 14.679 6.609 -4.296 453 H LEU 26 H LEU 26 13.888 3.117 -2.959 454 HA LEU 26 HA LEU 26 16.424 2.967 -1.729 455 1HB LEU 26 1HB LEU 26 14.085 1.072 -1.520 456 2HB LEU 26 2HB LEU 26 15.446 1.132 -0.418 457 HG LEU 26 HG LEU 26 13.445 3.352 -0.835 458 1HD1 LEU 26 1HD1 LEU 26 12.763 1.148 0.343 459 2HD1 LEU 26 2HD1 LEU 26 13.755 1.758 1.668 460 3HD1 LEU 26 3HD1 LEU 26 12.376 2.695 1.092 461 1HD2 LEU 26 1HD2 LEU 26 16.054 3.469 0.143 462 2HD2 LEU 26 2HD2 LEU 26 14.791 4.685 0.324 463 3HD2 LEU 26 3HD2 LEU 26 15.023 3.460 1.571 464 H ARG 27 H ARG 27 14.877 1.146 -4.282 465 HA ARG 27 HA ARG 27 16.596 -1.096 -4.253 466 1HB ARG 27 1HB ARG 27 14.447 -0.158 -5.890 467 2HB ARG 27 2HB ARG 27 15.792 -0.596 -6.932 468 1HG ARG 27 1HG ARG 27 14.473 -2.531 -6.720 469 2HG ARG 27 2HG ARG 27 15.883 -2.789 -5.689 470 1HD ARG 27 1HD ARG 27 14.502 -1.975 -3.762 471 2HD ARG 27 2HD ARG 27 13.106 -1.985 -4.837 472 HE ARG 27 HE ARG 27 14.203 -4.201 -3.487 473 1HH1 ARG 27 1HH1 ARG 27 12.762 -3.342 -6.576 474 2HH1 ARG 27 2HH1 ARG 27 12.279 -4.977 -6.934 475 1HH2 ARG 27 1HH2 ARG 27 13.533 -6.332 -3.951 476 2HH2 ARG 27 2HH2 ARG 27 12.710 -6.666 -5.446 477 H HIS 28 H HIS 28 16.713 1.992 -6.102 478 HA HIS 28 HA HIS 28 19.126 1.393 -7.434 479 1HB HIS 28 1HB HIS 28 18.611 4.146 -6.627 480 2HB HIS 28 2HB HIS 28 19.168 3.505 -8.128 481 HD1 HIS 28 HD1 HIS 28 16.908 2.225 -9.467 482 HD2 HIS 28 HD2 HIS 28 16.486 5.293 -6.718 483 HE1 HIS 28 HE1 HIS 28 14.681 3.321 -10.008 484 H LYS 29 H LYS 29 18.269 3.428 -4.758 485 HA LYS 29 HA LYS 29 20.566 4.493 -4.002 486 1HB LYS 29 1HB LYS 29 18.459 4.982 -2.913 487 2HB LYS 29 2HB LYS 29 18.453 3.398 -2.151 488 1HG LYS 29 1HG LYS 29 19.131 4.946 -0.510 489 2HG LYS 29 2HG LYS 29 20.573 4.056 -0.988 490 1HD LYS 29 1HD LYS 29 21.201 5.917 -2.470 491 2HD LYS 29 2HD LYS 29 19.783 6.814 -1.926 492 1HE LYS 29 1HE LYS 29 21.609 7.636 -0.663 493 2HE LYS 29 2HE LYS 29 20.687 6.593 0.418 494 1HZ LYS 29 1HZ LYS 29 22.786 5.227 -1.011 495 2HZ LYS 29 2HZ LYS 29 23.352 6.448 0.015 496 3HZ LYS 29 3HZ LYS 29 22.400 5.192 0.642 497 H CYS 30 H CYS 30 19.532 1.233 -3.458 498 HA CYS 30 HA CYS 30 22.206 0.375 -2.773 499 1HB CYS 30 1HB CYS 30 19.960 0.310 -0.779 500 2HB CYS 30 2HB CYS 30 21.235 -0.900 -0.726 501 H GLY 31 H GLY 31 18.950 -0.983 -2.239 502 1HA GLY 31 1HA GLY 31 17.864 -2.616 -3.527 503 2HA GLY 31 2HA GLY 31 19.344 -2.841 -4.448 504 1HN NH2 32 1HN NH2 32 21.186 -3.784 -3.124 505 2HN NH2 32 2HN NH2 32 20.782 -5.098 -2.065 Start of MODEL 22 1 1H ACE 0 1H ACE 0 -20.030 1.729 -6.269 2 2H ACE 0 2H ACE 0 -18.491 0.865 -6.197 3 3H ACE 0 3H ACE 0 -18.774 2.248 -5.137 4 H GLU 1 H GLU 1 -19.707 -1.079 -5.823 5 HA GLU 1 HA GLU 1 -21.378 -1.372 -3.524 6 1HB GLU 1 1HB GLU 1 -21.658 -2.779 -5.505 7 2HB GLU 1 2HB GLU 1 -20.049 -3.442 -5.284 8 1HG GLU 1 1HG GLU 1 -20.702 -4.562 -3.286 9 2HG GLU 1 2HG GLU 1 -22.265 -3.750 -3.284 10 H VAL 2 H VAL 2 -20.928 -2.552 -1.598 11 HA VAL 2 HA VAL 2 -18.524 -1.982 -0.338 12 HB VAL 2 HB VAL 2 -20.387 -4.261 0.342 13 1HG1 VAL 2 1HG1 VAL 2 -17.976 -3.270 1.560 14 2HG1 VAL 2 2HG1 VAL 2 -19.345 -3.118 2.660 15 3HG1 VAL 2 3HG1 VAL 2 -18.940 -4.691 1.966 16 1HG2 VAL 2 1HG2 VAL 2 -21.485 -2.009 0.106 17 2HG2 VAL 2 2HG2 VAL 2 -21.628 -2.751 1.700 18 3HG2 VAL 2 3HG2 VAL 2 -20.464 -1.454 1.433 19 H ALA 3 H ALA 3 -19.559 -5.035 -1.861 20 HA ALA 3 HA ALA 3 -17.308 -6.575 -1.275 21 1HB ALA 3 1HB ALA 3 -19.644 -6.895 -2.748 22 2HB ALA 3 2HB ALA 3 -18.339 -7.169 -3.902 23 3HB ALA 3 3HB ALA 3 -18.420 -8.122 -2.419 24 H GLN 4 H GLN 4 -17.913 -4.357 -3.956 25 HA GLN 4 HA GLN 4 -15.604 -4.867 -5.480 26 1HB GLN 4 1HB GLN 4 -17.102 -2.271 -5.122 27 2HB GLN 4 2HB GLN 4 -15.993 -2.634 -6.436 28 1HG GLN 4 1HG GLN 4 -18.389 -4.349 -5.983 29 2HG GLN 4 2HG GLN 4 -18.540 -2.805 -6.818 30 1HE2 GLN 4 1HE2 GLN 4 -17.630 -4.153 -9.834 31 2HE2 GLN 4 2HE2 GLN 4 -18.511 -2.987 -8.903 32 H LEU 5 H LEU 5 -16.301 -2.439 -3.025 33 HA LEU 5 HA LEU 5 -13.777 -1.220 -2.989 34 1HB LEU 5 1HB LEU 5 -15.929 -1.394 -0.893 35 2HB LEU 5 2HB LEU 5 -14.538 -0.330 -0.791 36 HG LEU 5 HG LEU 5 -16.597 -0.216 -2.995 37 1HD1 LEU 5 1HD1 LEU 5 -16.783 0.658 -0.293 38 2HD1 LEU 5 2HD1 LEU 5 -16.665 2.071 -1.338 39 3HD1 LEU 5 3HD1 LEU 5 -17.935 0.878 -1.611 40 1HD2 LEU 5 1HD2 LEU 5 -14.080 1.205 -2.403 41 2HD2 LEU 5 2HD2 LEU 5 -14.869 0.888 -3.949 42 3HD2 LEU 5 3HD2 LEU 5 -15.437 2.204 -2.924 43 H GLU 6 H GLU 6 -15.129 -3.939 -1.194 44 HA GLU 6 HA GLU 6 -13.053 -4.248 0.676 45 1HB GLU 6 1HB GLU 6 -15.087 -6.122 -0.493 46 2HB GLU 6 2HB GLU 6 -13.839 -6.725 0.591 47 1HG GLU 6 1HG GLU 6 -15.607 -4.429 1.342 48 2HG GLU 6 2HG GLU 6 -16.097 -6.104 1.595 49 H LYS 7 H LYS 7 -13.480 -5.502 -2.610 50 HA LYS 7 HA LYS 7 -11.124 -7.109 -2.596 51 1HB LYS 7 1HB LYS 7 -12.755 -5.942 -4.856 52 2HB LYS 7 2HB LYS 7 -11.406 -7.043 -5.096 53 1HG LYS 7 1HG LYS 7 -12.553 -8.792 -3.919 54 2HG LYS 7 2HG LYS 7 -13.870 -7.696 -3.490 55 1HD LYS 7 1HD LYS 7 -14.449 -7.451 -5.837 56 2HD LYS 7 2HD LYS 7 -13.087 -8.471 -6.295 57 1HE LYS 7 1HE LYS 7 -14.068 -10.365 -5.163 58 2HE LYS 7 2HE LYS 7 -15.394 -9.365 -4.575 59 1HZ LYS 7 1HZ LYS 7 -14.831 -9.811 -7.453 60 2HZ LYS 7 2HZ LYS 7 -15.920 -10.750 -6.554 61 3HZ LYS 7 3HZ LYS 7 -16.210 -9.093 -6.769 62 H GLU 8 H GLU 8 -11.838 -3.785 -3.287 63 HA GLU 8 HA GLU 8 -9.345 -3.159 -4.540 64 1HB GLU 8 1HB GLU 8 -11.552 -1.925 -4.780 65 2HB GLU 8 2HB GLU 8 -11.268 -1.273 -3.172 66 1HG GLU 8 1HG GLU 8 -10.627 0.296 -4.875 67 2HG GLU 8 2HG GLU 8 -9.219 -0.228 -3.952 68 H VAL 9 H VAL 9 -10.719 -2.739 -1.313 69 HA VAL 9 HA VAL 9 -8.523 -1.430 -0.137 70 HB VAL 9 HB VAL 9 -10.677 -3.173 1.097 71 1HG1 VAL 9 1HG1 VAL 9 -8.548 -3.142 2.443 72 2HG1 VAL 9 2HG1 VAL 9 -8.760 -1.398 2.604 73 3HG1 VAL 9 3HG1 VAL 9 -9.967 -2.500 3.269 74 1HG2 VAL 9 1HG2 VAL 9 -10.467 -0.373 0.348 75 2HG2 VAL 9 2HG2 VAL 9 -11.889 -1.326 0.764 76 3HG2 VAL 9 3HG2 VAL 9 -10.916 -0.589 2.041 77 H ALA 10 H ALA 10 -9.392 -4.843 -0.434 78 HA ALA 10 HA ALA 10 -7.182 -5.869 0.998 79 1HB ALA 10 1HB ALA 10 -9.075 -7.061 -0.995 80 2HB ALA 10 2HB ALA 10 -7.721 -7.986 -0.348 81 3HB ALA 10 3HB ALA 10 -8.960 -7.359 0.738 82 H GLN 11 H GLN 11 -7.603 -4.771 -2.266 83 HA GLN 11 HA GLN 11 -5.344 -6.001 -3.450 84 1HB GLN 11 1HB GLN 11 -7.264 -4.888 -4.685 85 2HB GLN 11 2HB GLN 11 -6.588 -3.345 -4.195 86 1HG GLN 11 1HG GLN 11 -5.951 -3.924 -6.473 87 2HG GLN 11 2HG GLN 11 -4.551 -3.787 -5.409 88 1HE2 GLN 11 1HE2 GLN 11 -3.394 -6.929 -6.212 89 2HE2 GLN 11 2HE2 GLN 11 -3.101 -5.323 -5.642 90 H ALA 12 H ALA 12 -5.942 -2.794 -2.136 91 HA ALA 12 HA ALA 12 -3.292 -1.864 -2.365 92 1HB ALA 12 1HB ALA 12 -5.615 -0.929 -0.718 93 2HB ALA 12 2HB ALA 12 -4.058 -0.101 -0.750 94 3HB ALA 12 3HB ALA 12 -5.007 -0.250 -2.229 95 H GLU 13 H GLU 13 -5.091 -3.295 0.327 96 HA GLU 13 HA GLU 13 -3.177 -2.980 2.324 97 1HB GLU 13 1HB GLU 13 -5.411 -4.917 1.865 98 2HB GLU 13 2HB GLU 13 -4.331 -5.145 3.231 99 1HG GLU 13 1HG GLU 13 -5.623 -2.496 2.793 100 2HG GLU 13 2HG GLU 13 -6.543 -3.817 3.510 101 H ALA 14 H ALA 14 -3.512 -5.530 -0.106 102 HA ALA 14 HA ALA 14 -1.554 -7.262 0.951 103 1HB ALA 14 1HB ALA 14 -2.777 -6.902 -1.753 104 2HB ALA 14 2HB ALA 14 -1.396 -7.982 -1.548 105 3HB ALA 14 3HB ALA 14 -2.884 -8.272 -0.646 106 H GLU 15 H GLU 15 -1.351 -4.757 -1.570 107 HA GLU 15 HA GLU 15 1.421 -4.998 -2.030 108 1HB GLU 15 1HB GLU 15 -0.319 -2.543 -2.309 109 2HB GLU 15 2HB GLU 15 1.286 -2.738 -2.991 110 1HG GLU 15 1HG GLU 15 0.517 -4.416 -4.493 111 2HG GLU 15 2HG GLU 15 -1.057 -4.462 -3.703 112 H ASN 16 H ASN 16 -0.461 -2.745 -0.065 113 HA ASN 16 HA ASN 16 1.514 -1.202 1.039 114 1HB ASN 16 1HB ASN 16 -1.036 -1.067 1.308 115 2HB ASN 16 2HB ASN 16 -0.843 -2.197 2.637 116 1HD2 ASN 16 1HD2 ASN 16 -0.400 1.668 3.269 117 2HD2 ASN 16 2HD2 ASN 16 -1.144 0.959 1.874 118 H TYR 17 H TYR 17 0.295 -4.303 2.247 119 HA TYR 17 HA TYR 17 1.807 -4.517 4.573 120 1HB TYR 17 1HB TYR 17 -0.053 -6.031 3.937 121 2HB TYR 17 2HB TYR 17 0.971 -6.735 2.693 122 HD1 TYR 17 HD1 TYR 17 1.152 -6.035 6.368 123 HD2 TYR 17 HD2 TYR 17 1.964 -8.754 3.197 124 HE1 TYR 17 HE1 TYR 17 2.007 -7.669 7.991 125 HE2 TYR 17 HE2 TYR 17 2.816 -10.395 4.814 126 HH TYR 17 HH TYR 17 3.504 -10.690 6.947 127 H GLN 18 H GLN 18 2.616 -5.376 1.245 128 HA GLN 18 HA GLN 18 5.191 -6.427 2.014 129 1HB GLN 18 1HB GLN 18 3.924 -5.970 -0.685 130 2HB GLN 18 2HB GLN 18 5.510 -6.696 -0.453 131 1HG GLN 18 1HG GLN 18 4.380 -8.435 0.971 132 2HG GLN 18 2HG GLN 18 2.843 -7.772 0.410 133 1HE2 GLN 18 1HE2 GLN 18 4.717 -10.473 -1.769 134 2HE2 GLN 18 2HE2 GLN 18 5.037 -10.130 -0.101 135 H LEU 19 H LEU 19 3.924 -3.396 0.817 136 HA LEU 19 HA LEU 19 6.382 -2.307 -0.103 137 1HB LEU 19 1HB LEU 19 4.057 -0.766 1.051 138 2HB LEU 19 2HB LEU 19 5.304 -0.148 -0.010 139 HG LEU 19 HG LEU 19 3.075 -2.039 -0.723 140 1HD1 LEU 19 1HD1 LEU 19 2.991 0.623 -0.571 141 2HD1 LEU 19 2HD1 LEU 19 3.603 0.443 -2.216 142 3HD1 LEU 19 3HD1 LEU 19 2.075 -0.312 -1.752 143 1HD2 LEU 19 1HD2 LEU 19 5.579 -1.371 -2.193 144 2HD2 LEU 19 2HD2 LEU 19 4.733 -2.916 -2.052 145 3HD2 LEU 19 3HD2 LEU 19 4.082 -1.644 -3.087 146 H GLU 20 H GLU 20 4.600 -1.904 2.942 147 HA GLU 20 HA GLU 20 6.531 -0.342 4.255 148 1HB GLU 20 1HB GLU 20 4.493 -2.254 5.420 149 2HB GLU 20 2HB GLU 20 5.339 -0.999 6.315 150 1HG GLU 20 1HG GLU 20 3.624 -0.383 3.933 151 2HG GLU 20 2HG GLU 20 2.966 -0.503 5.562 152 H GLN 21 H GLN 21 6.089 -3.807 3.961 153 HA GLN 21 HA GLN 21 8.033 -4.606 5.852 154 1HB GLN 21 1HB GLN 21 6.216 -6.041 4.854 155 2HB GLN 21 2HB GLN 21 7.158 -6.097 3.372 156 1HG GLN 21 1HG GLN 21 8.985 -7.177 4.576 157 2HG GLN 21 2HG GLN 21 8.034 -7.120 6.062 158 1HE2 GLN 21 1HE2 GLN 21 6.504 -10.130 5.423 159 2HE2 GLN 21 2HE2 GLN 21 7.025 -8.914 6.544 160 H GLU 22 H GLU 22 8.121 -4.046 2.367 161 HA GLU 22 HA GLU 22 10.819 -4.768 1.949 162 1HB GLU 22 1HB GLU 22 8.890 -4.456 0.255 163 2HB GLU 22 2HB GLU 22 9.322 -2.754 0.292 164 1HG GLU 22 1HG GLU 22 10.363 -3.824 -1.581 165 2HG GLU 22 2HG GLU 22 11.596 -3.334 -0.421 166 H VAL 23 H VAL 23 9.206 -1.651 2.547 167 HA VAL 23 HA VAL 23 11.450 0.003 2.290 168 HB VAL 23 HB VAL 23 8.954 0.325 3.962 169 1HG1 VAL 23 1HG1 VAL 23 11.424 1.871 4.035 170 2HG1 VAL 23 2HG1 VAL 23 10.006 2.850 3.654 171 3HG1 VAL 23 3HG1 VAL 23 10.044 1.889 5.134 172 1HG2 VAL 23 1HG2 VAL 23 9.876 1.268 1.276 173 2HG2 VAL 23 2HG2 VAL 23 8.334 0.548 1.742 174 3HG2 VAL 23 3HG2 VAL 23 8.700 2.215 2.187 175 H ALA 24 H ALA 24 10.155 -1.678 5.149 176 HA ALA 24 HA ALA 24 12.000 -0.711 7.018 177 1HB ALA 24 1HB ALA 24 9.893 -2.183 7.359 178 2HB ALA 24 2HB ALA 24 11.007 -3.531 7.135 179 3HB ALA 24 3HB ALA 24 11.266 -2.386 8.448 180 H GLN 25 H GLN 25 12.090 -3.591 4.974 181 HA GLN 25 HA GLN 25 14.538 -4.659 5.813 182 1HB GLN 25 1HB GLN 25 12.815 -5.765 4.348 183 2HB GLN 25 2HB GLN 25 13.382 -4.764 3.021 184 1HG GLN 25 1HG GLN 25 15.620 -5.786 3.258 185 2HG GLN 25 2HG GLN 25 14.964 -6.852 4.504 186 1HE2 GLN 25 1HE2 GLN 25 14.817 -8.104 0.826 187 2HE2 GLN 25 2HE2 GLN 25 15.975 -7.035 1.549 188 H LEU 26 H LEU 26 13.841 -2.490 3.091 189 HA LEU 26 HA LEU 26 16.516 -2.217 2.268 190 1HB LEU 26 1HB LEU 26 14.156 -0.395 1.837 191 2HB LEU 26 2HB LEU 26 15.679 -0.302 0.965 192 HG LEU 26 HG LEU 26 13.882 -2.730 0.950 193 1HD1 LEU 26 1HD1 LEU 26 13.087 -0.475 -0.171 194 2HD1 LEU 26 2HD1 LEU 26 14.205 -0.987 -1.435 195 3HD1 LEU 26 3HD1 LEU 26 12.867 -2.032 -0.966 196 1HD2 LEU 26 1HD2 LEU 26 16.568 -2.359 0.220 197 2HD2 LEU 26 2HD2 LEU 26 15.541 -3.758 -0.094 198 3HD2 LEU 26 3HD2 LEU 26 15.648 -2.459 -1.283 199 H GLU 27 H GLU 27 14.523 -0.119 4.373 200 HA GLU 27 HA GLU 27 16.457 1.900 4.758 201 1HB GLU 27 1HB GLU 27 14.202 0.904 6.499 202 2HB GLU 27 2HB GLU 27 15.227 2.243 6.981 203 1HG GLU 27 1HG GLU 27 13.690 2.230 4.403 204 2HG GLU 27 2HG GLU 27 13.013 2.817 5.920 205 H HIS 28 H HIS 28 15.879 -1.156 6.377 206 HA HIS 28 HA HIS 28 17.787 -0.818 8.453 207 1HB HIS 28 1HB HIS 28 15.927 -2.402 8.602 208 2HB HIS 28 2HB HIS 28 16.568 -3.315 7.245 209 HD1 HIS 28 HD1 HIS 28 18.265 -2.176 10.498 210 HD2 HIS 28 HD2 HIS 28 17.443 -5.584 8.262 211 HE1 HIS 28 HE1 HIS 28 19.345 -4.110 11.727 212 H GLU 29 H GLU 29 17.886 -2.166 5.202 213 HA GLU 29 HA GLU 29 20.516 -3.230 5.366 214 1HB GLU 29 1HB GLU 29 18.800 -2.417 3.014 215 2HB GLU 29 2HB GLU 29 20.388 -3.152 2.835 216 1HG GLU 29 1HG GLU 29 18.042 -4.419 4.246 217 2HG GLU 29 2HG GLU 29 18.546 -4.755 2.585 218 H CYS 30 H CYS 30 19.132 -0.171 4.419 219 HA CYS 30 HA CYS 30 21.509 1.025 3.430 220 1HB CYS 30 1HB CYS 30 18.838 2.067 4.320 221 2HB CYS 30 2HB CYS 30 20.141 3.187 3.956 222 H GLY 31 H GLY 31 20.090 0.688 6.595 223 1HA GLY 31 1HA GLY 31 21.733 2.649 7.873 224 2HA GLY 31 2HA GLY 31 20.764 1.421 8.672 225 1HN NH2 32 1HN NH2 32 22.075 -0.725 7.123 226 2HN NH2 32 2HN NH2 32 23.632 -0.939 7.853 227 1H ACE 0 1H ACE 0 -17.781 -2.479 7.260 228 2H ACE 0 2H ACE 0 -17.378 -0.797 7.617 229 3H ACE 0 3H ACE 0 -16.458 -1.687 6.400 230 H GLU 1 H GLU 1 -18.556 0.711 6.637 231 HA GLU 1 HA GLU 1 -20.483 -0.059 4.644 232 1HB GLU 1 1HB GLU 1 -21.023 2.469 4.735 233 2HB GLU 1 2HB GLU 1 -21.416 1.467 6.123 234 1HG GLU 1 1HG GLU 1 -18.807 2.909 6.010 235 2HG GLU 1 2HG GLU 1 -20.279 3.774 6.444 236 H VAL 2 H VAL 2 -20.852 1.388 2.757 237 HA VAL 2 HA VAL 2 -18.821 1.174 0.900 238 HB VAL 2 HB VAL 2 -21.186 3.054 0.962 239 1HG1 VAL 2 1HG1 VAL 2 -19.040 3.538 -0.588 240 2HG1 VAL 2 2HG1 VAL 2 -19.935 2.434 -1.634 241 3HG1 VAL 2 3HG1 VAL 2 -20.696 3.919 -1.060 242 1HG2 VAL 2 1HG2 VAL 2 -20.762 0.269 0.190 243 2HG2 VAL 2 2HG2 VAL 2 -22.252 1.126 0.594 244 3HG2 VAL 2 3HG2 VAL 2 -21.588 1.230 -1.038 245 H GLN 3 H GLN 3 -19.893 4.160 2.516 246 HA GLN 3 HA GLN 3 -17.854 5.795 1.494 247 1HB GLN 3 1HB GLN 3 -20.025 6.490 2.612 248 2HB GLN 3 2HB GLN 3 -19.232 6.176 4.149 249 1HG GLN 3 1HG GLN 3 -19.159 8.529 3.612 250 2HG GLN 3 2HG GLN 3 -17.537 7.841 3.622 251 1HE2 GLN 3 1HE2 GLN 3 -18.962 9.686 0.385 252 2HE2 GLN 3 2HE2 GLN 3 -19.784 9.630 1.906 253 H ALA 4 H ALA 4 -17.923 3.589 4.183 254 HA ALA 4 HA ALA 4 -15.633 4.593 5.536 255 1HB ALA 4 1HB ALA 4 -17.358 3.067 6.524 256 2HB ALA 4 2HB ALA 4 -16.650 1.761 5.577 257 3HB ALA 4 3HB ALA 4 -15.689 2.577 6.808 258 H LEU 5 H LEU 5 -16.149 2.021 3.172 259 HA LEU 5 HA LEU 5 -13.411 1.251 3.062 260 1HB LEU 5 1HB LEU 5 -15.702 0.710 1.185 261 2HB LEU 5 2HB LEU 5 -14.121 -0.038 1.061 262 HG LEU 5 HG LEU 5 -16.044 -0.347 3.370 263 1HD1 LEU 5 1HD1 LEU 5 -15.215 -2.206 1.160 264 2HD1 LEU 5 2HD1 LEU 5 -16.098 -2.705 2.602 265 3HD1 LEU 5 3HD1 LEU 5 -16.826 -1.563 1.473 266 1HD2 LEU 5 1HD2 LEU 5 -13.197 -0.976 3.045 267 2HD2 LEU 5 2HD2 LEU 5 -14.153 -0.757 4.510 268 3HD2 LEU 5 3HD2 LEU 5 -14.190 -2.300 3.657 269 H LYS 6 H LYS 6 -15.390 3.509 1.194 270 HA LYS 6 HA LYS 6 -13.639 3.886 -0.964 271 1HB LYS 6 1HB LYS 6 -15.520 5.848 0.361 272 2HB LYS 6 2HB LYS 6 -14.695 6.152 -1.160 273 1HG LYS 6 1HG LYS 6 -15.850 4.318 -2.209 274 2HG LYS 6 2HG LYS 6 -16.595 3.869 -0.676 275 1HD LYS 6 1HD LYS 6 -18.193 5.084 -2.005 276 2HD LYS 6 2HD LYS 6 -17.719 6.077 -0.626 277 1HE LYS 6 1HE LYS 6 -16.135 7.284 -2.075 278 2HE LYS 6 2HE LYS 6 -16.679 6.320 -3.447 279 1HZ LYS 6 1HZ LYS 6 -18.943 7.216 -3.032 280 2HZ LYS 6 2HZ LYS 6 -18.280 8.262 -1.875 281 3HZ LYS 6 3HZ LYS 6 -17.813 8.392 -3.497 282 H LYS 7 H LYS 7 -13.795 5.526 2.185 283 HA LYS 7 HA LYS 7 -11.574 7.222 1.665 284 1HB LYS 7 1HB LYS 7 -13.143 6.490 4.092 285 2HB LYS 7 2HB LYS 7 -11.562 7.229 4.317 286 1HG LYS 7 1HG LYS 7 -13.224 8.943 4.368 287 2HG LYS 7 2HG LYS 7 -12.294 9.113 2.879 288 1HD LYS 7 1HD LYS 7 -14.150 7.764 1.762 289 2HD LYS 7 2HD LYS 7 -15.083 8.039 3.234 290 1HE LYS 7 1HE LYS 7 -13.975 10.130 1.370 291 2HE LYS 7 2HE LYS 7 -15.669 9.701 1.592 292 1HZ LYS 7 1HZ LYS 7 -14.784 10.336 4.103 293 2HZ LYS 7 2HZ LYS 7 -14.040 11.487 3.104 294 3HZ LYS 7 3HZ LYS 7 -15.728 11.316 3.090 295 H ARG 8 H ARG 8 -11.947 3.985 2.895 296 HA ARG 8 HA ARG 8 -9.330 3.645 3.936 297 1HB ARG 8 1HB ARG 8 -11.196 2.104 4.442 298 2HB ARG 8 2HB ARG 8 -11.220 1.593 2.760 299 1HG ARG 8 1HG ARG 8 -10.091 -0.068 4.059 300 2HG ARG 8 2HG ARG 8 -8.909 0.743 3.033 301 1HD ARG 8 1HD ARG 8 -8.244 2.151 4.927 302 2HD ARG 8 2HD ARG 8 -9.419 1.314 5.937 303 HE ARG 8 HE ARG 8 -7.873 -0.706 5.035 304 1HH1 ARG 8 1HH1 ARG 8 -7.140 2.368 6.547 305 2HH1 ARG 8 2HH1 ARG 8 -5.739 1.771 7.390 306 1HH2 ARG 8 1HH2 ARG 8 -5.995 -1.492 6.111 307 2HH2 ARG 8 2HH2 ARG 8 -5.077 -0.409 7.118 308 H VAL 9 H VAL 9 -10.823 3.121 0.794 309 HA VAL 9 HA VAL 9 -8.649 1.981 -0.549 310 HB VAL 9 HB VAL 9 -10.953 3.647 -1.566 311 1HG1 VAL 9 1HG1 VAL 9 -9.106 3.815 -3.150 312 2HG1 VAL 9 2HG1 VAL 9 -8.955 2.058 -3.174 313 3HG1 VAL 9 3HG1 VAL 9 -10.411 2.828 -3.808 314 1HG2 VAL 9 1HG2 VAL 9 -10.421 0.696 -1.395 315 2HG2 VAL 9 2HG2 VAL 9 -11.752 1.611 -0.687 316 3HG2 VAL 9 3HG2 VAL 9 -11.674 1.375 -2.434 317 H GLN 10 H GLN 10 -9.722 5.377 -0.386 318 HA GLN 10 HA GLN 10 -7.604 6.408 -1.922 319 1HB GLN 10 1HB GLN 10 -9.220 7.822 0.204 320 2HB GLN 10 2HB GLN 10 -8.254 8.595 -1.047 321 1HG GLN 10 1HG GLN 10 -10.753 6.968 -1.393 322 2HG GLN 10 2HG GLN 10 -10.520 8.681 -1.733 323 1HE2 GLN 10 1HE2 GLN 10 -10.028 6.068 -4.630 324 2HE2 GLN 10 2HE2 GLN 10 -10.939 5.847 -3.175 325 H ALA 11 H ALA 11 -7.920 5.877 1.566 326 HA ALA 11 HA ALA 11 -5.558 7.242 2.326 327 1HB ALA 11 1HB ALA 11 -7.606 6.123 3.693 328 2HB ALA 11 2HB ALA 11 -6.344 4.918 3.955 329 3HB ALA 11 3HB ALA 11 -6.073 6.597 4.426 330 H LEU 12 H LEU 12 -6.224 3.841 1.591 331 HA LEU 12 HA LEU 12 -3.623 2.879 2.072 332 1HB LEU 12 1HB LEU 12 -5.902 1.887 0.391 333 2HB LEU 12 2HB LEU 12 -4.375 1.037 0.449 334 HG LEU 12 HG LEU 12 -5.968 1.637 2.934 335 1HD1 LEU 12 1HD1 LEU 12 -6.584 -0.212 0.814 336 2HD1 LEU 12 2HD1 LEU 12 -6.179 -1.086 2.291 337 3HD1 LEU 12 3HD1 LEU 12 -7.472 0.116 2.304 338 1HD2 LEU 12 1HD2 LEU 12 -3.514 1.057 3.031 339 2HD2 LEU 12 2HD2 LEU 12 -4.584 -0.020 3.928 340 3HD2 LEU 12 3HD2 LEU 12 -3.942 -0.517 2.363 341 H LYS 13 H LYS 13 -5.235 3.759 -0.991 342 HA LYS 13 HA LYS 13 -3.054 3.304 -2.671 343 1HB LYS 13 1HB LYS 13 -5.493 5.021 -2.846 344 2HB LYS 13 2HB LYS 13 -4.227 5.240 -4.042 345 1HG LYS 13 1HG LYS 13 -6.080 3.702 -4.716 346 2HG LYS 13 2HG LYS 13 -4.462 3.014 -4.830 347 1HD LYS 13 1HD LYS 13 -4.781 1.658 -2.955 348 2HD LYS 13 2HD LYS 13 -6.148 2.613 -2.386 349 1HE LYS 13 1HE LYS 13 -6.854 0.452 -3.302 350 2HE LYS 13 2HE LYS 13 -7.520 1.807 -4.209 351 1HZ LYS 13 1HZ LYS 13 -5.110 0.276 -5.038 352 2HZ LYS 13 2HZ LYS 13 -6.684 -0.039 -5.599 353 3HZ LYS 13 3HZ LYS 13 -5.947 1.447 -5.939 354 H ALA 14 H ALA 14 -3.845 6.147 -0.727 355 HA ALA 14 HA ALA 14 -1.869 7.857 -1.842 356 1HB ALA 14 1HB ALA 14 -3.798 8.633 -0.479 357 2HB ALA 14 2HB ALA 14 -3.017 7.948 0.945 358 3HB ALA 14 3HB ALA 14 -2.247 9.271 0.071 359 H ARG 15 H ARG 15 -1.906 5.621 0.889 360 HA ARG 15 HA ARG 15 0.760 6.205 1.749 361 1HB ARG 15 1HB ARG 15 -0.879 5.254 3.300 362 2HB ARG 15 2HB ARG 15 -1.037 3.822 2.294 363 1HG ARG 15 1HG ARG 15 0.333 3.331 4.212 364 2HG ARG 15 2HG ARG 15 1.313 3.265 2.746 365 1HD ARG 15 1HD ARG 15 2.040 5.606 3.224 366 2HD ARG 15 2HD ARG 15 1.200 5.490 4.770 367 HE ARG 15 HE ARG 15 2.915 3.310 4.623 368 1HH1 ARG 15 1HH1 ARG 15 3.117 6.800 4.737 369 2HH1 ARG 15 2HH1 ARG 15 4.707 6.811 5.441 370 1HH2 ARG 15 1HH2 ARG 15 4.997 3.302 5.531 371 2HH2 ARG 15 2HH2 ARG 15 5.785 4.813 5.898 372 H ASN 16 H ASN 16 -0.759 3.743 -0.236 373 HA ASN 16 HA ASN 16 1.452 2.114 -0.732 374 1HB ASN 16 1HB ASN 16 -1.146 2.670 -2.110 375 2HB ASN 16 2HB ASN 16 0.048 1.693 -2.937 376 1HD2 ASN 16 1HD2 ASN 16 -1.055 -1.153 -1.326 377 2HD2 ASN 16 2HD2 ASN 16 -0.434 -0.385 -2.744 378 H TYR 17 H TYR 17 0.154 4.881 -2.520 379 HA TYR 17 HA TYR 17 1.909 4.934 -4.679 380 1HB TYR 17 1HB TYR 17 -0.189 6.316 -4.259 381 2HB TYR 17 2HB TYR 17 0.804 7.368 -3.267 382 HD1 TYR 17 HD1 TYR 17 3.016 8.229 -4.532 383 HD2 TYR 17 HD2 TYR 17 -0.562 6.944 -6.439 384 HE1 TYR 17 HE1 TYR 17 3.605 9.552 -6.514 385 HE2 TYR 17 HE2 TYR 17 0.022 8.264 -8.432 386 HH TYR 17 HH TYR 17 2.073 9.183 -9.499 387 H ALA 18 H ALA 18 2.198 6.457 -1.489 388 HA ALA 18 HA ALA 18 4.708 7.692 -2.003 389 1HB ALA 18 1HB ALA 18 3.181 8.472 -0.254 390 2HB ALA 18 2HB ALA 18 3.451 6.979 0.645 391 3HB ALA 18 3HB ALA 18 4.781 8.109 0.394 392 H ALA 19 H ALA 19 3.808 4.699 -0.300 393 HA ALA 19 HA ALA 19 6.404 3.964 0.485 394 1HB ALA 19 1HB ALA 19 4.000 2.218 -0.026 395 2HB ALA 19 2HB ALA 19 5.463 1.719 0.821 396 3HB ALA 19 3HB ALA 19 4.437 2.981 1.502 397 H LYS 20 H LYS 20 4.620 3.329 -2.511 398 HA LYS 20 HA LYS 20 6.331 1.377 -3.573 399 1HB LYS 20 1HB LYS 20 4.548 3.424 -4.884 400 2HB LYS 20 2HB LYS 20 5.490 2.276 -5.824 401 1HG LYS 20 1HG LYS 20 4.352 0.425 -4.794 402 2HG LYS 20 2HG LYS 20 3.480 1.518 -3.716 403 1HD LYS 20 1HD LYS 20 2.359 2.527 -5.624 404 2HD LYS 20 2HD LYS 20 3.265 1.487 -6.726 405 1HE LYS 20 1HE LYS 20 2.233 -0.490 -5.718 406 2HE LYS 20 2HE LYS 20 1.342 0.540 -4.601 407 1HZ LYS 20 1HZ LYS 20 0.916 1.333 -7.301 408 2HZ LYS 20 2HZ LYS 20 0.512 -0.297 -7.079 409 3HZ LYS 20 3HZ LYS 20 -0.218 0.898 -6.120 410 H GLN 21 H GLN 21 6.503 4.892 -3.616 411 HA GLN 21 HA GLN 21 8.773 5.044 -5.350 412 1HB GLN 21 1HB GLN 21 7.796 7.052 -3.304 413 2HB GLN 21 2HB GLN 21 8.940 7.372 -4.601 414 1HG GLN 21 1HG GLN 21 7.263 7.073 -6.257 415 2HG GLN 21 2HG GLN 21 6.113 6.469 -5.062 416 1HE2 GLN 21 1HE2 GLN 21 4.891 9.583 -4.286 417 2HE2 GLN 21 2HE2 GLN 21 4.733 7.856 -4.278 418 H LYS 22 H LYS 22 8.276 4.777 -1.902 419 HA LYS 22 HA LYS 22 10.921 5.280 -1.062 420 1HB LYS 22 1HB LYS 22 8.621 3.739 0.126 421 2HB LYS 22 2HB LYS 22 10.189 3.767 0.916 422 1HG LYS 22 1HG LYS 22 8.667 6.260 0.215 423 2HG LYS 22 2HG LYS 22 8.492 5.420 1.755 424 1HD LYS 22 1HD LYS 22 11.134 6.386 0.685 425 2HD LYS 22 2HD LYS 22 10.113 7.343 1.758 426 1HE LYS 22 1HE LYS 22 10.241 5.535 3.432 427 2HE LYS 22 2HE LYS 22 11.326 4.650 2.361 428 1HZ LYS 22 1HZ LYS 22 12.758 6.743 2.458 429 2HZ LYS 22 2HZ LYS 22 11.823 7.186 3.796 430 3HZ LYS 22 3HZ LYS 22 12.730 5.751 3.834 431 H VAL 23 H VAL 23 9.186 2.261 -1.720 432 HA VAL 23 HA VAL 23 11.250 0.463 -1.261 433 HB VAL 23 HB VAL 23 9.052 0.280 -3.339 434 1HG1 VAL 23 1HG1 VAL 23 11.259 -1.423 -2.928 435 2HG1 VAL 23 2HG1 VAL 23 9.840 -2.256 -2.293 436 3HG1 VAL 23 3HG1 VAL 23 9.855 -1.687 -3.961 437 1HG2 VAL 23 1HG2 VAL 23 8.682 0.502 -0.685 438 2HG2 VAL 23 2HG2 VAL 23 7.621 -0.426 -1.746 439 3HG2 VAL 23 3HG2 VAL 23 8.876 -1.246 -0.825 440 H GLN 24 H GLN 24 10.365 2.055 -4.327 441 HA GLN 24 HA GLN 24 12.447 0.886 -5.834 442 1HB GLN 24 1HB GLN 24 10.875 3.420 -6.324 443 2HB GLN 24 2HB GLN 24 11.907 2.630 -7.511 444 1HG GLN 24 1HG GLN 24 10.506 0.667 -7.473 445 2HG GLN 24 2HG GLN 24 9.502 1.374 -6.213 446 1HE2 GLN 24 1HE2 GLN 24 7.352 2.755 -8.522 447 2HE2 GLN 24 2HE2 GLN 24 7.635 2.033 -6.975 448 H ALA 25 H ALA 25 12.288 3.877 -3.968 449 HA ALA 25 HA ALA 25 14.772 4.886 -4.959 450 1HB ALA 25 1HB ALA 25 12.801 6.101 -3.711 451 2HB ALA 25 2HB ALA 25 13.743 5.681 -2.280 452 3HB ALA 25 3HB ALA 25 14.464 6.667 -3.553 453 H LEU 26 H LEU 26 13.788 3.110 -2.066 454 HA LEU 26 HA LEU 26 16.341 3.068 -0.845 455 1HB LEU 26 1HB LEU 26 14.042 1.134 -0.532 456 2HB LEU 26 2HB LEU 26 15.416 1.267 0.547 457 HG LEU 26 HG LEU 26 13.354 3.419 0.087 458 1HD1 LEU 26 1HD1 LEU 26 13.156 1.084 1.591 459 2HD1 LEU 26 2HD1 LEU 26 13.507 2.364 2.752 460 3HD1 LEU 26 3HD1 LEU 26 12.117 2.505 1.678 461 1HD2 LEU 26 1HD2 LEU 26 15.928 3.332 1.502 462 2HD2 LEU 26 2HD2 LEU 26 15.049 4.699 0.819 463 3HD2 LEU 26 3HD2 LEU 26 14.584 4.047 2.392 464 H ARG 27 H ARG 27 14.662 0.785 -3.002 465 HA ARG 27 HA ARG 27 16.669 -1.201 -2.909 466 1HB ARG 27 1HB ARG 27 14.296 -0.636 -4.576 467 2HB ARG 27 2HB ARG 27 15.532 -1.651 -5.307 468 1HG ARG 27 1HG ARG 27 15.347 -3.273 -3.605 469 2HG ARG 27 2HG ARG 27 14.388 -2.198 -2.589 470 1HD ARG 27 1HD ARG 27 12.493 -2.445 -3.897 471 2HD ARG 27 2HD ARG 27 13.415 -2.989 -5.292 472 HE ARG 27 HE ARG 27 13.707 -4.813 -3.146 473 1HH1 ARG 27 1HH1 ARG 27 11.367 -3.796 -5.552 474 2HH1 ARG 27 2HH1 ARG 27 10.552 -5.337 -5.583 475 1HH2 ARG 27 1HH2 ARG 27 12.645 -6.821 -3.193 476 2HH2 ARG 27 2HH2 ARG 27 11.275 -7.054 -4.230 477 H HIS 28 H HIS 28 16.442 1.793 -4.522 478 HA HIS 28 HA HIS 28 18.355 1.175 -6.583 479 1HB HIS 28 1HB HIS 28 16.563 2.968 -6.724 480 2HB HIS 28 2HB HIS 28 17.537 3.900 -5.588 481 HD1 HIS 28 HD1 HIS 28 18.057 2.224 -8.991 482 HD2 HIS 28 HD2 HIS 28 19.245 5.565 -6.817 483 HE1 HIS 28 HE1 HIS 28 19.572 3.565 -10.513 484 H LYS 29 H LYS 29 18.369 2.534 -3.371 485 HA LYS 29 HA LYS 29 21.159 3.315 -3.528 486 1HB LYS 29 1HB LYS 29 19.510 4.710 -2.313 487 2HB LYS 29 2HB LYS 29 19.243 3.385 -1.192 488 1HG LYS 29 1HG LYS 29 21.634 3.503 -0.553 489 2HG LYS 29 2HG LYS 29 21.794 4.931 -1.578 490 1HD LYS 29 1HD LYS 29 20.211 6.137 -0.230 491 2HD LYS 29 2HD LYS 29 19.852 4.689 0.716 492 1HE LYS 29 1HE LYS 29 21.335 6.157 1.951 493 2HE LYS 29 2HE LYS 29 22.170 4.664 1.523 494 1HZ LYS 29 1HZ LYS 29 22.398 7.066 -0.175 495 2HZ LYS 29 2HZ LYS 29 23.378 6.877 1.195 496 3HZ LYS 29 3HZ LYS 29 23.454 5.742 -0.064 497 H CYS 30 H CYS 30 19.168 0.936 -1.834 498 HA CYS 30 HA CYS 30 21.623 -0.603 -1.263 499 1HB CYS 30 1HB CYS 30 19.360 -0.370 0.717 500 2HB CYS 30 2HB CYS 30 20.958 -1.055 0.977 501 H GLY 31 H GLY 31 20.322 -1.374 -3.389 502 1HA GLY 31 1HA GLY 31 19.252 -3.935 -2.637 503 2HA GLY 31 2HA GLY 31 18.050 -2.864 -3.338 504 1HN NH2 32 1HN NH2 32 21.401 -2.841 -4.308 505 2HN NH2 32 2HN NH2 32 21.149 -3.487 -5.895 Start of MODEL 23 1 1H ACE 0 1H ACE 0 -18.018 0.940 -7.240 2 2H ACE 0 2H ACE 0 -16.620 0.443 -6.281 3 3H ACE 0 3H ACE 0 -17.350 2.030 -6.023 4 H GLU 1 H GLU 1 -18.559 -1.319 -6.244 5 HA GLU 1 HA GLU 1 -20.583 -0.876 -4.289 6 1HB GLU 1 1HB GLU 1 -20.715 -2.562 -6.140 7 2HB GLU 1 2HB GLU 1 -19.514 -3.520 -5.290 8 1HG GLU 1 1HG GLU 1 -21.784 -4.334 -4.888 9 2HG GLU 1 2HG GLU 1 -21.006 -3.778 -3.401 10 H VAL 2 H VAL 2 -20.772 -2.065 -2.248 11 HA VAL 2 HA VAL 2 -18.687 -1.597 -0.490 12 HB VAL 2 HB VAL 2 -20.735 -3.778 -0.099 13 1HG1 VAL 2 1HG1 VAL 2 -19.085 -2.095 1.757 14 2HG1 VAL 2 2HG1 VAL 2 -20.544 -2.926 2.295 15 3HG1 VAL 2 3HG1 VAL 2 -19.183 -3.852 1.655 16 1HG2 VAL 2 1HG2 VAL 2 -21.239 -1.049 -0.605 17 2HG2 VAL 2 2HG2 VAL 2 -22.378 -2.291 -0.084 18 3HG2 VAL 2 3HG2 VAL 2 -21.522 -1.320 1.114 19 H ALA 3 H ALA 3 -19.663 -4.734 -1.877 20 HA ALA 3 HA ALA 3 -17.666 -6.311 -0.757 21 1HB ALA 3 1HB ALA 3 -19.747 -6.924 -2.208 22 2HB ALA 3 2HB ALA 3 -18.599 -6.843 -3.543 23 3HB ALA 3 3HB ALA 3 -18.328 -7.971 -2.213 24 H GLN 4 H GLN 4 -17.659 -4.501 -3.795 25 HA GLN 4 HA GLN 4 -15.166 -5.288 -4.790 26 1HB GLN 4 1HB GLN 4 -16.557 -2.625 -5.035 27 2HB GLN 4 2HB GLN 4 -15.242 -3.177 -6.064 28 1HG GLN 4 1HG GLN 4 -17.975 -4.418 -5.855 29 2HG GLN 4 2HG GLN 4 -17.381 -3.420 -7.180 30 1HE2 GLN 4 1HE2 GLN 4 -16.914 -7.308 -7.387 31 2HE2 GLN 4 2HE2 GLN 4 -18.076 -6.455 -6.420 32 H LEU 5 H LEU 5 -16.074 -2.527 -2.786 33 HA LEU 5 HA LEU 5 -13.517 -1.409 -2.504 34 1HB LEU 5 1HB LEU 5 -15.978 -1.296 -0.778 35 2HB LEU 5 2HB LEU 5 -14.548 -0.327 -0.465 36 HG LEU 5 HG LEU 5 -16.191 -0.206 -2.998 37 1HD1 LEU 5 1HD1 LEU 5 -16.201 1.523 -0.537 38 2HD1 LEU 5 2HD1 LEU 5 -16.886 2.016 -2.086 39 3HD1 LEU 5 3HD1 LEU 5 -17.546 0.621 -1.237 40 1HD2 LEU 5 1HD2 LEU 5 -13.704 1.107 -2.066 41 2HD2 LEU 5 2HD2 LEU 5 -14.193 0.633 -3.691 42 3HD2 LEU 5 3HD2 LEU 5 -14.865 2.092 -2.959 43 H GLU 6 H GLU 6 -15.277 -3.785 -0.528 44 HA GLU 6 HA GLU 6 -13.437 -4.011 1.582 45 1HB GLU 6 1HB GLU 6 -15.311 -6.042 0.356 46 2HB GLU 6 2HB GLU 6 -14.373 -6.359 1.807 47 1HG GLU 6 1HG GLU 6 -16.218 -4.010 1.634 48 2HG GLU 6 2HG GLU 6 -16.811 -5.618 2.048 49 H LYS 7 H LYS 7 -13.584 -5.624 -1.555 50 HA LYS 7 HA LYS 7 -11.364 -7.353 -1.080 51 1HB LYS 7 1HB LYS 7 -12.604 -6.417 -3.677 52 2HB LYS 7 2HB LYS 7 -11.444 -7.733 -3.526 53 1HG LYS 7 1HG LYS 7 -13.000 -9.028 -2.235 54 2HG LYS 7 2HG LYS 7 -14.138 -7.683 -2.182 55 1HD LYS 7 1HD LYS 7 -14.349 -7.802 -4.636 56 2HD LYS 7 2HD LYS 7 -13.268 -9.198 -4.638 57 1HE LYS 7 1HE LYS 7 -14.836 -10.444 -3.274 58 2HE LYS 7 2HE LYS 7 -15.900 -9.039 -3.179 59 1HZ LYS 7 1HZ LYS 7 -15.393 -9.552 -5.880 60 2HZ LYS 7 2HZ LYS 7 -15.808 -11.031 -5.149 61 3HZ LYS 7 3HZ LYS 7 -16.859 -9.707 -5.039 62 H GLU 8 H GLU 8 -11.770 -4.149 -2.437 63 HA GLU 8 HA GLU 8 -9.123 -3.853 -3.431 64 1HB GLU 8 1HB GLU 8 -10.961 -2.461 -4.228 65 2HB GLU 8 2HB GLU 8 -11.211 -1.816 -2.614 66 1HG GLU 8 1HG GLU 8 -10.087 -0.171 -3.874 67 2HG GLU 8 2HG GLU 8 -8.920 -0.838 -2.736 68 H VAL 9 H VAL 9 -10.735 -3.108 -0.382 69 HA VAL 9 HA VAL 9 -8.597 -1.733 0.834 70 HB VAL 9 HB VAL 9 -10.887 -3.311 2.035 71 1HG1 VAL 9 1HG1 VAL 9 -8.801 -3.193 3.499 72 2HG1 VAL 9 2HG1 VAL 9 -9.076 -1.453 3.564 73 3HG1 VAL 9 3HG1 VAL 9 -10.293 -2.561 4.196 74 1HG2 VAL 9 1HG2 VAL 9 -10.449 -0.518 1.210 75 2HG2 VAL 9 2HG2 VAL 9 -11.942 -1.452 1.335 76 3HG2 VAL 9 3HG2 VAL 9 -11.229 -0.734 2.778 77 H ALA 10 H ALA 10 -9.579 -5.134 0.849 78 HA ALA 10 HA ALA 10 -7.488 -6.088 2.477 79 1HB ALA 10 1HB ALA 10 -9.141 -7.484 0.383 80 2HB ALA 10 2HB ALA 10 -8.037 -8.304 1.486 81 3HB ALA 10 3HB ALA 10 -9.437 -7.437 2.122 82 H GLN 11 H GLN 11 -7.676 -5.290 -0.896 83 HA GLN 11 HA GLN 11 -5.349 -6.661 -1.794 84 1HB GLN 11 1HB GLN 11 -7.214 -5.771 -3.263 85 2HB GLN 11 2HB GLN 11 -6.609 -4.160 -2.939 86 1HG GLN 11 1HG GLN 11 -5.833 -4.946 -5.090 87 2HG GLN 11 2HG GLN 11 -4.485 -4.711 -3.980 88 1HE2 GLN 11 1HE2 GLN 11 -3.272 -7.881 -4.485 89 2HE2 GLN 11 2HE2 GLN 11 -3.021 -6.220 -4.073 90 H ALA 12 H ALA 12 -6.058 -3.299 -0.967 91 HA ALA 12 HA ALA 12 -3.428 -2.344 -1.229 92 1HB ALA 12 1HB ALA 12 -5.540 -0.979 -1.174 93 2HB ALA 12 2HB ALA 12 -5.502 -1.157 0.580 94 3HB ALA 12 3HB ALA 12 -4.179 -0.340 -0.251 95 H GLU 13 H GLU 13 -5.226 -3.566 1.552 96 HA GLU 13 HA GLU 13 -3.342 -2.999 3.542 97 1HB GLU 13 1HB GLU 13 -5.486 -5.079 3.245 98 2HB GLU 13 2HB GLU 13 -4.452 -5.050 4.665 99 1HG GLU 13 1HG GLU 13 -5.890 -2.576 3.828 100 2HG GLU 13 2HG GLU 13 -6.762 -3.851 4.675 101 H ALA 14 H ALA 14 -3.684 -5.768 1.369 102 HA ALA 14 HA ALA 14 -1.630 -7.347 2.505 103 1HB ALA 14 1HB ALA 14 -3.500 -7.790 0.602 104 2HB ALA 14 2HB ALA 14 -2.066 -7.585 -0.404 105 3HB ALA 14 3HB ALA 14 -2.093 -8.823 0.854 106 H GLU 15 H GLU 15 -1.656 -5.024 -0.188 107 HA GLU 15 HA GLU 15 1.068 -5.291 -0.870 108 1HB GLU 15 1HB GLU 15 -1.026 -3.223 -1.330 109 2HB GLU 15 2HB GLU 15 0.647 -2.769 -1.601 110 1HG GLU 15 1HG GLU 15 0.778 -4.813 -3.114 111 2HG GLU 15 2HG GLU 15 -0.984 -4.838 -3.018 112 H ASN 16 H ASN 16 -0.633 -2.934 1.143 113 HA ASN 16 HA ASN 16 1.457 -1.330 1.937 114 1HB ASN 16 1HB ASN 16 -1.055 -1.123 2.426 115 2HB ASN 16 2HB ASN 16 -0.776 -2.193 3.791 116 1HD2 ASN 16 1HD2 ASN 16 -0.286 1.686 4.233 117 2HD2 ASN 16 2HD2 ASN 16 -1.182 0.899 2.967 118 H TYR 17 H TYR 17 0.314 -4.321 3.433 119 HA TYR 17 HA TYR 17 2.032 -4.406 5.626 120 1HB TYR 17 1HB TYR 17 0.059 -5.889 5.273 121 2HB TYR 17 2HB TYR 17 0.964 -6.751 4.036 122 HD1 TYR 17 HD1 TYR 17 1.701 -5.600 7.523 123 HD2 TYR 17 HD2 TYR 17 1.666 -8.825 4.743 124 HE1 TYR 17 HE1 TYR 17 2.641 -7.087 9.243 125 HE2 TYR 17 HE2 TYR 17 2.604 -10.320 6.455 126 HH TYR 17 HH TYR 17 3.835 -10.239 8.486 127 H GLN 18 H GLN 18 2.492 -5.562 2.311 128 HA GLN 18 HA GLN 18 5.056 -6.714 2.859 129 1HB GLN 18 1HB GLN 18 3.654 -6.080 0.265 130 2HB GLN 18 2HB GLN 18 5.212 -6.890 0.362 131 1HG GLN 18 1HG GLN 18 4.184 -8.689 1.667 132 2HG GLN 18 2HG GLN 18 2.621 -7.889 1.524 133 1HE2 GLN 18 1HE2 GLN 18 1.906 -9.560 -1.406 134 2HE2 GLN 18 2HE2 GLN 18 1.391 -8.858 0.092 135 H LEU 19 H LEU 19 3.910 -3.639 1.578 136 HA LEU 19 HA LEU 19 6.367 -2.637 0.638 137 1HB LEU 19 1HB LEU 19 4.156 -1.014 1.894 138 2HB LEU 19 2HB LEU 19 5.384 -0.439 0.784 139 HG LEU 19 HG LEU 19 3.055 -2.250 0.157 140 1HD1 LEU 19 1HD1 LEU 19 3.668 0.600 -0.170 141 2HD1 LEU 19 2HD1 LEU 19 2.982 -0.195 -1.588 142 3HD1 LEU 19 3HD1 LEU 19 2.117 -0.231 -0.052 143 1HD2 LEU 19 1HD2 LEU 19 5.360 -2.707 -1.000 144 2HD2 LEU 19 2HD2 LEU 19 3.866 -2.672 -1.939 145 3HD2 LEU 19 3HD2 LEU 19 4.931 -1.271 -1.932 146 H GLU 20 H GLU 20 4.769 -2.307 3.794 147 HA GLU 20 HA GLU 20 6.761 -0.750 5.007 148 1HB GLU 20 1HB GLU 20 4.718 -2.642 6.168 149 2HB GLU 20 2HB GLU 20 5.782 -1.660 7.165 150 1HG GLU 20 1HG GLU 20 3.885 -0.547 5.113 151 2HG GLU 20 2HG GLU 20 3.518 -0.703 6.830 152 H GLN 21 H GLN 21 6.405 -4.250 4.719 153 HA GLN 21 HA GLN 21 8.552 -4.943 6.433 154 1HB GLN 21 1HB GLN 21 7.240 -6.391 4.137 155 2HB GLN 21 2HB GLN 21 8.532 -7.103 5.093 156 1HG GLN 21 1HG GLN 21 7.153 -6.897 7.098 157 2HG GLN 21 2HG GLN 21 5.856 -6.202 6.125 158 1HE2 GLN 21 1HE2 GLN 21 6.215 -9.701 4.411 159 2HE2 GLN 21 2HE2 GLN 21 7.111 -8.268 4.037 160 H GLU 22 H GLU 22 8.310 -4.396 2.953 161 HA GLU 22 HA GLU 22 10.974 -5.037 2.299 162 1HB GLU 22 1HB GLU 22 9.022 -4.828 0.717 163 2HB GLU 22 2HB GLU 22 9.146 -3.084 0.892 164 1HG GLU 22 1HG GLU 22 10.209 -3.752 -1.133 165 2HG GLU 22 2HG GLU 22 11.438 -3.192 -0.002 166 H VAL 23 H VAL 23 9.353 -1.951 3.038 167 HA VAL 23 HA VAL 23 11.597 -0.299 2.701 168 HB VAL 23 HB VAL 23 9.114 0.037 4.379 169 1HG1 VAL 23 1HG1 VAL 23 11.405 1.960 4.015 170 2HG1 VAL 23 2HG1 VAL 23 9.800 2.442 4.565 171 3HG1 VAL 23 3HG1 VAL 23 10.759 1.319 5.527 172 1HG2 VAL 23 1HG2 VAL 23 9.776 0.474 1.632 173 2HG2 VAL 23 2HG2 VAL 23 8.228 0.706 2.449 174 3HG2 VAL 23 3HG2 VAL 23 9.401 2.020 2.393 175 H ALA 24 H ALA 24 10.310 -1.871 5.627 176 HA ALA 24 HA ALA 24 12.194 -0.883 7.442 177 1HB ALA 24 1HB ALA 24 10.041 -2.261 7.854 178 2HB ALA 24 2HB ALA 24 11.108 -3.656 7.692 179 3HB ALA 24 3HB ALA 24 11.409 -2.456 8.949 180 H GLN 25 H GLN 25 12.238 -3.794 5.431 181 HA GLN 25 HA GLN 25 14.673 -4.852 6.375 182 1HB GLN 25 1HB GLN 25 12.903 -6.010 4.965 183 2HB GLN 25 2HB GLN 25 13.578 -5.167 3.579 184 1HG GLN 25 1HG GLN 25 15.741 -6.240 3.997 185 2HG GLN 25 2HG GLN 25 15.032 -7.112 5.356 186 1HE2 GLN 25 1HE2 GLN 25 13.714 -9.641 3.400 187 2HE2 GLN 25 2HE2 GLN 25 14.087 -9.007 4.970 188 H LEU 26 H LEU 26 13.919 -2.759 3.600 189 HA LEU 26 HA LEU 26 16.558 -2.548 2.651 190 1HB LEU 26 1HB LEU 26 14.231 -0.662 2.358 191 2HB LEU 26 2HB LEU 26 15.745 -0.503 1.490 192 HG LEU 26 HG LEU 26 13.800 -2.803 1.254 193 1HD1 LEU 26 1HD1 LEU 26 13.534 -0.357 0.160 194 2HD1 LEU 26 2HD1 LEU 26 14.527 -1.144 -1.066 195 3HD1 LEU 26 3HD1 LEU 26 12.975 -1.842 -0.612 196 1HD2 LEU 26 1HD2 LEU 26 16.603 -2.498 0.471 197 2HD2 LEU 26 2HD2 LEU 26 15.625 -3.957 0.642 198 3HD2 LEU 26 3HD2 LEU 26 15.538 -3.004 -0.839 199 H GLU 27 H GLU 27 14.702 -0.428 4.847 200 HA GLU 27 HA GLU 27 16.674 1.534 5.226 201 1HB GLU 27 1HB GLU 27 14.494 0.503 7.039 202 2HB GLU 27 2HB GLU 27 15.547 1.829 7.502 203 1HG GLU 27 1HG GLU 27 13.943 1.906 4.974 204 2HG GLU 27 2HG GLU 27 13.257 2.380 6.525 205 H HIS 28 H HIS 28 16.086 -1.510 6.850 206 HA HIS 28 HA HIS 28 18.043 -1.256 8.863 207 1HB HIS 28 1HB HIS 28 16.224 -2.756 9.185 208 2HB HIS 28 2HB HIS 28 16.568 -3.609 7.689 209 HD1 HIS 28 HD1 HIS 28 18.774 -2.912 10.759 210 HD2 HIS 28 HD2 HIS 28 17.382 -6.021 8.375 211 HE1 HIS 28 HE1 HIS 28 19.844 -5.030 11.649 212 H GLU 29 H GLU 29 18.119 -2.867 5.679 213 HA GLU 29 HA GLU 29 20.826 -3.749 6.082 214 1HB GLU 29 1HB GLU 29 19.150 -3.719 3.577 215 2HB GLU 29 2HB GLU 29 20.699 -4.524 3.750 216 1HG GLU 29 1HG GLU 29 18.232 -5.181 5.341 217 2HG GLU 29 2HG GLU 29 18.772 -6.047 3.905 218 H CYS 30 H CYS 30 19.285 -1.036 4.529 219 HA CYS 30 HA CYS 30 21.562 -0.198 3.034 220 1HB CYS 30 1HB CYS 30 19.238 0.471 2.479 221 2HB CYS 30 2HB CYS 30 19.194 1.451 3.939 222 H GLY 31 H GLY 31 20.237 0.727 6.186 223 1HA GLY 31 1HA GLY 31 22.405 2.610 6.627 224 2HA GLY 31 2HA GLY 31 21.084 2.259 7.732 225 1HN NH2 32 1HN NH2 32 24.038 0.861 6.384 226 2HN NH2 32 2HN NH2 32 24.467 -0.039 7.800 227 1H ACE 0 1H ACE 0 -17.850 -0.382 7.008 228 2H ACE 0 2H ACE 0 -18.938 -1.773 7.041 229 3H ACE 0 3H ACE 0 -19.340 -0.314 7.954 230 H GLU 1 H GLU 1 -19.421 1.725 6.520 231 HA GLU 1 HA GLU 1 -21.282 1.161 4.405 232 1HB GLU 1 1HB GLU 1 -21.455 3.665 4.242 233 2HB GLU 1 2HB GLU 1 -21.920 2.976 5.785 234 1HG GLU 1 1HG GLU 1 -19.162 4.042 5.358 235 2HG GLU 1 2HG GLU 1 -20.502 5.133 5.690 236 H VAL 2 H VAL 2 -21.151 2.355 2.324 237 HA VAL 2 HA VAL 2 -18.894 1.582 0.878 238 HB VAL 2 HB VAL 2 -21.076 3.565 0.221 239 1HG1 VAL 2 1HG1 VAL 2 -18.642 3.703 -0.961 240 2HG1 VAL 2 2HG1 VAL 2 -19.452 2.531 -1.999 241 3HG1 VAL 2 3HG1 VAL 2 -20.157 4.128 -1.756 242 1HG2 VAL 2 1HG2 VAL 2 -20.695 0.689 -0.044 243 2HG2 VAL 2 2HG2 VAL 2 -22.175 1.645 -0.112 244 3HG2 VAL 2 3HG2 VAL 2 -21.174 1.465 -1.554 245 H GLN 3 H GLN 3 -19.858 4.794 2.065 246 HA GLN 3 HA GLN 3 -17.634 6.218 1.115 247 1HB GLN 3 1HB GLN 3 -19.664 7.293 2.032 248 2HB GLN 3 2HB GLN 3 -19.236 6.716 3.637 249 1HG GLN 3 1HG GLN 3 -17.112 8.020 3.448 250 2HG GLN 3 2HG GLN 3 -17.751 8.719 1.961 251 1HE2 GLN 3 1HE2 GLN 3 -19.553 11.147 3.597 252 2HE2 GLN 3 2HE2 GLN 3 -18.803 10.549 2.157 253 H ALA 4 H ALA 4 -18.172 4.387 4.070 254 HA ALA 4 HA ALA 4 -15.882 5.074 5.495 255 1HB ALA 4 1HB ALA 4 -17.834 2.896 5.530 256 2HB ALA 4 2HB ALA 4 -16.252 2.458 6.173 257 3HB ALA 4 3HB ALA 4 -17.139 3.820 6.862 258 H LEU 5 H LEU 5 -16.415 2.421 3.221 259 HA LEU 5 HA LEU 5 -13.764 1.427 3.361 260 1HB LEU 5 1HB LEU 5 -15.925 1.045 1.290 261 2HB LEU 5 2HB LEU 5 -14.412 0.158 1.314 262 HG LEU 5 HG LEU 5 -16.460 0.096 3.534 263 1HD1 LEU 5 1HD1 LEU 5 -16.110 -1.529 1.078 264 2HD1 LEU 5 2HD1 LEU 5 -16.543 -2.366 2.568 265 3HD1 LEU 5 3HD1 LEU 5 -17.581 -1.083 1.943 266 1HD2 LEU 5 1HD2 LEU 5 -13.764 -0.554 3.552 267 2HD2 LEU 5 2HD2 LEU 5 -14.982 -1.058 4.723 268 3HD2 LEU 5 3HD2 LEU 5 -14.590 -2.098 3.354 269 H LYS 6 H LYS 6 -15.328 3.845 1.300 270 HA LYS 6 HA LYS 6 -13.288 3.932 -0.652 271 1HB LYS 6 1HB LYS 6 -15.252 6.035 0.260 272 2HB LYS 6 2HB LYS 6 -14.186 6.225 -1.126 273 1HG LYS 6 1HG LYS 6 -15.220 4.282 -2.189 274 2HG LYS 6 2HG LYS 6 -16.293 4.099 -0.800 275 1HD LYS 6 1HD LYS 6 -17.508 5.235 -2.492 276 2HD LYS 6 2HD LYS 6 -17.117 6.418 -1.244 277 1HE LYS 6 1HE LYS 6 -15.219 7.198 -2.592 278 2HE LYS 6 2HE LYS 6 -15.634 6.029 -3.843 279 1HZ LYS 6 1HZ LYS 6 -17.953 7.359 -3.514 280 2HZ LYS 6 2HZ LYS 6 -16.819 8.592 -3.248 281 3HZ LYS 6 3HZ LYS 6 -16.787 7.716 -4.699 282 H LYS 7 H LYS 7 -13.764 5.590 2.421 283 HA LYS 7 HA LYS 7 -11.490 7.282 2.175 284 1HB LYS 7 1HB LYS 7 -12.697 6.312 4.767 285 2HB LYS 7 2HB LYS 7 -11.758 7.771 4.507 286 1HG LYS 7 1HG LYS 7 -14.598 7.200 3.763 287 2HG LYS 7 2HG LYS 7 -13.940 8.534 4.705 288 1HD LYS 7 1HD LYS 7 -13.583 8.110 1.739 289 2HD LYS 7 2HD LYS 7 -14.682 9.269 2.494 290 1HE LYS 7 1HE LYS 7 -12.725 10.380 3.539 291 2HE LYS 7 2HE LYS 7 -11.668 9.269 2.667 292 1HZ LYS 7 1HZ LYS 7 -12.564 10.140 0.577 293 2HZ LYS 7 2HZ LYS 7 -13.532 11.235 1.437 294 3HZ LYS 7 3HZ LYS 7 -11.843 11.366 1.502 295 H ARG 8 H ARG 8 -12.070 4.046 3.381 296 HA ARG 8 HA ARG 8 -9.555 3.608 4.596 297 1HB ARG 8 1HB ARG 8 -11.575 2.166 4.916 298 2HB ARG 8 2HB ARG 8 -11.363 1.572 3.275 299 1HG ARG 8 1HG ARG 8 -10.462 -0.040 4.782 300 2HG ARG 8 2HG ARG 8 -9.120 0.727 3.928 301 1HD ARG 8 1HD ARG 8 -8.802 2.228 5.861 302 2HD ARG 8 2HD ARG 8 -10.086 1.363 6.703 303 HE ARG 8 HE ARG 8 -8.290 -0.581 6.014 304 1HH1 ARG 8 1HH1 ARG 8 -8.154 2.412 7.822 305 2HH1 ARG 8 2HH1 ARG 8 -6.850 1.894 8.848 306 1HH2 ARG 8 1HH2 ARG 8 -6.552 -1.280 7.358 307 2HH2 ARG 8 2HH2 ARG 8 -5.953 -0.211 8.600 308 H VAL 9 H VAL 9 -10.812 2.975 1.347 309 HA VAL 9 HA VAL 9 -8.511 1.791 0.263 310 HB VAL 9 HB VAL 9 -10.690 3.394 -1.094 311 1HG1 VAL 9 1HG1 VAL 9 -8.258 2.097 -2.179 312 2HG1 VAL 9 2HG1 VAL 9 -9.760 1.872 -3.076 313 3HG1 VAL 9 3HG1 VAL 9 -9.153 3.499 -2.764 314 1HG2 VAL 9 1HG2 VAL 9 -10.766 0.886 0.074 315 2HG2 VAL 9 2HG2 VAL 9 -11.911 1.530 -1.102 316 3HG2 VAL 9 3HG2 VAL 9 -10.551 0.549 -1.646 317 H GLN 10 H GLN 10 -9.601 5.178 0.288 318 HA GLN 10 HA GLN 10 -7.420 6.243 -1.133 319 1HB GLN 10 1HB GLN 10 -9.267 7.497 0.894 320 2HB GLN 10 2HB GLN 10 -8.082 8.404 -0.036 321 1HG GLN 10 1HG GLN 10 -10.335 6.786 -1.209 322 2HG GLN 10 2HG GLN 10 -10.343 8.529 -0.983 323 1HE2 GLN 10 1HE2 GLN 10 -8.974 7.080 -4.362 324 2HE2 GLN 10 2HE2 GLN 10 -10.064 6.307 -3.264 325 H ALA 11 H ALA 11 -7.924 5.674 2.318 326 HA ALA 11 HA ALA 11 -5.586 6.966 3.237 327 1HB ALA 11 1HB ALA 11 -7.717 5.472 4.369 328 2HB ALA 11 2HB ALA 11 -6.200 4.773 4.937 329 3HB ALA 11 3HB ALA 11 -6.531 6.486 5.189 330 H LEU 12 H LEU 12 -6.286 3.584 2.456 331 HA LEU 12 HA LEU 12 -3.717 2.576 3.007 332 1HB LEU 12 1HB LEU 12 -5.926 1.614 1.226 333 2HB LEU 12 2HB LEU 12 -4.422 0.737 1.396 334 HG LEU 12 HG LEU 12 -6.145 1.430 3.761 335 1HD1 LEU 12 1HD1 LEU 12 -6.325 -0.863 1.843 336 2HD1 LEU 12 2HD1 LEU 12 -6.744 -1.081 3.543 337 3HD1 LEU 12 3HD1 LEU 12 -7.616 0.096 2.563 338 1HD2 LEU 12 1HD2 LEU 12 -3.889 -0.497 3.247 339 2HD2 LEU 12 2HD2 LEU 12 -3.905 0.880 4.352 340 3HD2 LEU 12 3HD2 LEU 12 -4.895 -0.536 4.696 341 H LYS 13 H LYS 13 -5.198 3.486 -0.119 342 HA LYS 13 HA LYS 13 -2.957 3.002 -1.715 343 1HB LYS 13 1HB LYS 13 -5.414 4.641 -1.970 344 2HB LYS 13 2HB LYS 13 -4.087 5.073 -3.035 345 1HG LYS 13 1HG LYS 13 -5.640 3.525 -4.110 346 2HG LYS 13 2HG LYS 13 -4.032 2.823 -3.941 347 1HD LYS 13 1HD LYS 13 -4.755 1.493 -2.070 348 2HD LYS 13 2HD LYS 13 -6.327 2.293 -2.054 349 1HE LYS 13 1HE LYS 13 -6.527 0.120 -3.091 350 2HE LYS 13 2HE LYS 13 -6.789 1.378 -4.296 351 1HZ LYS 13 1HZ LYS 13 -4.147 0.082 -3.918 352 2HZ LYS 13 2HZ LYS 13 -5.320 -0.562 -4.956 353 3HZ LYS 13 3HZ LYS 13 -4.691 0.989 -5.245 354 H ALA 14 H ALA 14 -3.796 5.830 0.223 355 HA ALA 14 HA ALA 14 -1.747 7.535 -0.759 356 1HB ALA 14 1HB ALA 14 -3.837 7.814 1.017 357 2HB ALA 14 2HB ALA 14 -2.412 7.958 2.045 358 3HB ALA 14 3HB ALA 14 -2.612 9.033 0.662 359 H ARG 15 H ARG 15 -1.927 5.263 1.942 360 HA ARG 15 HA ARG 15 0.695 5.736 2.939 361 1HB ARG 15 1HB ARG 15 -1.204 3.400 3.191 362 2HB ARG 15 2HB ARG 15 0.371 3.417 3.965 363 1HG ARG 15 1HG ARG 15 -1.797 5.446 4.458 364 2HG ARG 15 2HG ARG 15 -1.476 4.036 5.473 365 1HD ARG 15 1HD ARG 15 0.880 4.904 5.714 366 2HD ARG 15 2HD ARG 15 0.319 6.386 4.951 367 HE ARG 15 HE ARG 15 -0.732 6.964 6.904 368 1HH1 ARG 15 1HH1 ARG 15 0.225 3.597 7.071 369 2HH1 ARG 15 2HH1 ARG 15 -0.226 3.426 8.740 370 1HH2 ARG 15 1HH2 ARG 15 -1.369 6.731 9.076 371 2HH2 ARG 15 2HH2 ARG 15 -1.145 5.200 9.876 372 H ASN 16 H ASN 16 -0.734 3.401 0.751 373 HA ASN 16 HA ASN 16 1.519 1.840 0.213 374 1HB ASN 16 1HB ASN 16 -1.051 2.426 -1.222 375 2HB ASN 16 2HB ASN 16 0.172 1.437 -1.993 376 1HD2 ASN 16 1HD2 ASN 16 -1.093 -1.381 -0.456 377 2HD2 ASN 16 2HD2 ASN 16 -0.489 -0.601 -1.873 378 H TYR 17 H TYR 17 0.271 4.769 -1.298 379 HA TYR 17 HA TYR 17 2.036 4.912 -3.475 380 1HB TYR 17 1HB TYR 17 -0.107 6.278 -2.910 381 2HB TYR 17 2HB TYR 17 0.986 7.340 -2.035 382 HD1 TYR 17 HD1 TYR 17 3.148 8.035 -3.534 383 HD2 TYR 17 HD2 TYR 17 -0.659 6.891 -5.042 384 HE1 TYR 17 HE1 TYR 17 3.617 9.248 -5.622 385 HE2 TYR 17 HE2 TYR 17 -0.201 8.097 -7.133 386 HH TYR 17 HH TYR 17 2.697 10.070 -7.533 387 H ALA 18 H ALA 18 2.246 6.262 -0.197 388 HA ALA 18 HA ALA 18 4.752 7.539 -0.591 389 1HB ALA 18 1HB ALA 18 2.849 7.227 1.540 390 2HB ALA 18 2HB ALA 18 4.491 6.990 2.141 391 3HB ALA 18 3HB ALA 18 4.066 8.481 1.300 392 H ALA 19 H ALA 19 3.806 4.362 0.607 393 HA ALA 19 HA ALA 19 6.408 3.624 1.488 394 1HB ALA 19 1HB ALA 19 3.785 2.472 1.481 395 2HB ALA 19 2HB ALA 19 4.976 1.282 0.952 396 3HB ALA 19 3HB ALA 19 5.170 2.098 2.506 397 H LYS 20 H LYS 20 4.580 3.053 -1.499 398 HA LYS 20 HA LYS 20 6.327 1.248 -2.710 399 1HB LYS 20 1HB LYS 20 4.381 3.251 -3.802 400 2HB LYS 20 2HB LYS 20 5.394 2.312 -4.889 401 1HG LYS 20 1HG LYS 20 4.440 0.267 -4.149 402 2HG LYS 20 2HG LYS 20 3.609 1.070 -2.814 403 1HD LYS 20 1HD LYS 20 2.215 2.288 -4.373 404 2HD LYS 20 2HD LYS 20 3.093 1.595 -5.738 405 1HE LYS 20 1HE LYS 20 1.563 -0.031 -3.708 406 2HE LYS 20 2HE LYS 20 0.896 0.501 -5.252 407 1HZ LYS 20 1HZ LYS 20 3.350 -1.162 -5.016 408 2HZ LYS 20 2HZ LYS 20 1.793 -1.813 -5.227 409 3HZ LYS 20 3HZ LYS 20 2.469 -0.812 -6.420 410 H GLN 21 H GLN 21 6.271 4.808 -2.963 411 HA GLN 21 HA GLN 21 8.541 4.941 -4.649 412 1HB GLN 21 1HB GLN 21 8.643 7.353 -3.943 413 2HB GLN 21 2HB GLN 21 7.100 6.841 -4.610 414 1HG GLN 21 1HG GLN 21 6.315 6.539 -2.240 415 2HG GLN 21 2HG GLN 21 7.795 7.356 -1.739 416 1HE2 GLN 21 1HE2 GLN 21 4.623 9.431 -3.009 417 2HE2 GLN 21 2HE2 GLN 21 4.632 7.702 -2.818 418 H LYS 22 H LYS 22 8.124 4.655 -1.209 419 HA LYS 22 HA LYS 22 10.768 5.395 -0.458 420 1HB LYS 22 1HB LYS 22 8.422 4.215 0.853 421 2HB LYS 22 2HB LYS 22 9.944 3.583 1.465 422 1HG LYS 22 1HG LYS 22 9.212 6.501 1.312 423 2HG LYS 22 2HG LYS 22 9.123 5.494 2.759 424 1HD LYS 22 1HD LYS 22 11.662 5.842 1.188 425 2HD LYS 22 2HD LYS 22 11.204 6.932 2.497 426 1HE LYS 22 1HE LYS 22 11.377 3.950 2.851 427 2HE LYS 22 2HE LYS 22 12.765 5.012 3.082 428 1HZ LYS 22 1HZ LYS 22 11.087 6.259 4.636 429 2HZ LYS 22 2HZ LYS 22 10.336 4.742 4.708 430 3HZ LYS 22 3HZ LYS 22 11.951 4.912 5.194 431 H VAL 23 H VAL 23 9.176 2.347 -1.253 432 HA VAL 23 HA VAL 23 11.325 0.609 -0.764 433 HB VAL 23 HB VAL 23 9.153 0.362 -2.862 434 1HG1 VAL 23 1HG1 VAL 23 11.402 -1.134 -2.746 435 2HG1 VAL 23 2HG1 VAL 23 10.327 -2.068 -1.705 436 3HG1 VAL 23 3HG1 VAL 23 9.855 -1.709 -3.365 437 1HG2 VAL 23 1HG2 VAL 23 8.283 0.601 -0.565 438 2HG2 VAL 23 2HG2 VAL 23 7.943 -0.984 -1.257 439 3HG2 VAL 23 3HG2 VAL 23 9.240 -0.797 -0.077 440 H GLN 24 H GLN 24 10.282 2.200 -3.770 441 HA GLN 24 HA GLN 24 12.378 1.253 -5.382 442 1HB GLN 24 1HB GLN 24 10.795 3.815 -5.672 443 2HB GLN 24 2HB GLN 24 11.749 3.049 -6.935 444 1HG GLN 24 1HG GLN 24 9.378 1.775 -5.586 445 2HG GLN 24 2HG GLN 24 9.307 2.650 -7.114 446 1HE2 GLN 24 1HE2 GLN 24 9.954 -0.216 -8.901 447 2HE2 GLN 24 2HE2 GLN 24 9.112 1.285 -8.728 448 H ALA 25 H ALA 25 12.123 4.087 -3.310 449 HA ALA 25 HA ALA 25 14.518 5.339 -4.192 450 1HB ALA 25 1HB ALA 25 12.488 6.236 -2.742 451 2HB ALA 25 2HB ALA 25 13.559 5.782 -1.417 452 3HB ALA 25 3HB ALA 25 14.098 6.944 -2.628 453 H LEU 26 H LEU 26 13.736 3.197 -1.488 454 HA LEU 26 HA LEU 26 16.320 3.190 -0.354 455 1HB LEU 26 1HB LEU 26 14.101 1.161 -0.193 456 2HB LEU 26 2HB LEU 26 15.552 1.117 0.790 457 HG LEU 26 HG LEU 26 13.514 3.339 0.812 458 1HD1 LEU 26 1HD1 LEU 26 13.993 1.035 2.678 459 2HD1 LEU 26 2HD1 LEU 26 13.033 2.456 3.092 460 3HD1 LEU 26 3HD1 LEU 26 12.526 1.404 1.771 461 1HD2 LEU 26 1HD2 LEU 26 16.134 3.512 1.484 462 2HD2 LEU 26 2HD2 LEU 26 14.847 4.485 2.198 463 3HD2 LEU 26 3HD2 LEU 26 15.411 3.029 3.018 464 H ARG 27 H ARG 27 14.789 1.215 -2.848 465 HA ARG 27 HA ARG 27 16.849 -0.721 -3.043 466 1HB ARG 27 1HB ARG 27 14.492 0.030 -4.622 467 2HB ARG 27 2HB ARG 27 15.822 -0.569 -5.600 468 1HG ARG 27 1HG ARG 27 14.889 -2.564 -5.173 469 2HG ARG 27 2HG ARG 27 15.788 -2.433 -3.660 470 1HD ARG 27 1HD ARG 27 13.784 -1.401 -2.624 471 2HD ARG 27 2HD ARG 27 12.902 -1.703 -4.119 472 HE ARG 27 HE ARG 27 13.436 -3.568 -2.042 473 1HH1 ARG 27 1HH1 ARG 27 13.061 -3.357 -5.536 474 2HH1 ARG 27 2HH1 ARG 27 12.613 -5.035 -5.698 475 1HH2 ARG 27 1HH2 ARG 27 12.836 -5.742 -2.269 476 2HH2 ARG 27 2HH2 ARG 27 12.479 -6.379 -3.850 477 H HIS 28 H HIS 28 16.283 2.405 -4.492 478 HA HIS 28 HA HIS 28 18.437 2.361 -6.349 479 1HB HIS 28 1HB HIS 28 16.469 3.852 -6.542 480 2HB HIS 28 2HB HIS 28 16.994 4.699 -5.093 481 HD1 HIS 28 HD1 HIS 28 18.540 3.917 -8.522 482 HD2 HIS 28 HD2 HIS 28 18.318 6.928 -5.664 483 HE1 HIS 28 HE1 HIS 28 19.801 5.899 -9.468 484 H LYS 29 H LYS 29 17.994 3.698 -3.112 485 HA LYS 29 HA LYS 29 20.512 4.927 -2.870 486 1HB LYS 29 1HB LYS 29 18.472 5.355 -1.459 487 2HB LYS 29 2HB LYS 29 18.797 3.837 -0.638 488 1HG LYS 29 1HG LYS 29 20.861 4.668 0.230 489 2HG LYS 29 2HG LYS 29 20.726 6.140 -0.738 490 1HD LYS 29 1HD LYS 29 18.655 6.709 0.490 491 2HD LYS 29 2HD LYS 29 18.890 5.281 1.500 492 1HE LYS 29 1HE LYS 29 20.880 7.528 1.241 493 2HE LYS 29 2HE LYS 29 19.683 7.411 2.528 494 1HZ LYS 29 1HZ LYS 29 21.525 5.166 2.039 495 2HZ LYS 29 2HZ LYS 29 22.062 6.517 2.905 496 3HZ LYS 29 3HZ LYS 29 20.739 5.621 3.473 497 H CYS 30 H CYS 30 19.347 1.739 -1.857 498 HA CYS 30 HA CYS 30 22.154 0.878 -1.736 499 1HB CYS 30 1HB CYS 30 20.050 0.388 0.375 500 2HB CYS 30 2HB CYS 30 21.531 -0.557 0.261 501 H GLY 31 H GLY 31 18.892 -0.529 -1.309 502 1HA GLY 31 1HA GLY 31 17.839 -2.130 -2.622 503 2HA GLY 31 2HA GLY 31 19.257 -2.177 -3.657 504 1HN NH2 32 1HN NH2 32 21.237 -3.127 -2.469 505 2HN NH2 32 2HN NH2 32 20.943 -4.605 -1.612 Start of MODEL 24 1 1H ACE 0 1H ACE 0 -19.270 1.893 -4.072 2 2H ACE 0 2H ACE 0 -20.776 1.768 -4.986 3 3H ACE 0 3H ACE 0 -19.430 0.684 -5.349 4 H GLU 1 H GLU 1 -19.495 -1.280 -4.448 5 HA GLU 1 HA GLU 1 -21.486 -1.799 -2.384 6 1HB GLU 1 1HB GLU 1 -21.427 -3.313 -4.309 7 2HB GLU 1 2HB GLU 1 -19.748 -3.705 -3.962 8 1HG GLU 1 1HG GLU 1 -20.395 -4.711 -1.852 9 2HG GLU 1 2HG GLU 1 -22.078 -4.281 -2.149 10 H VAL 2 H VAL 2 -21.036 -2.649 -0.371 11 HA VAL 2 HA VAL 2 -18.656 -1.849 0.889 12 HB VAL 2 HB VAL 2 -20.558 -4.003 1.832 13 1HG1 VAL 2 1HG1 VAL 2 -18.218 -2.720 3.001 14 2HG1 VAL 2 2HG1 VAL 2 -19.648 -2.649 4.032 15 3HG1 VAL 2 3HG1 VAL 2 -19.050 -4.205 3.462 16 1HG2 VAL 2 1HG2 VAL 2 -21.081 -1.270 1.379 17 2HG2 VAL 2 2HG2 VAL 2 -22.104 -2.455 2.194 18 3HG2 VAL 2 3HG2 VAL 2 -20.959 -1.491 3.125 19 H ALA 3 H ALA 3 -19.707 -5.003 -0.344 20 HA ALA 3 HA ALA 3 -17.540 -6.545 0.525 21 1HB ALA 3 1HB ALA 3 -19.607 -6.796 -1.573 22 2HB ALA 3 2HB ALA 3 -18.192 -7.838 -1.708 23 3HB ALA 3 3HB ALA 3 -19.188 -7.888 -0.253 24 H GLN 4 H GLN 4 -17.970 -4.689 -2.464 25 HA GLN 4 HA GLN 4 -15.615 -5.472 -3.777 26 1HB GLN 4 1HB GLN 4 -16.953 -2.770 -3.872 27 2HB GLN 4 2HB GLN 4 -15.850 -3.421 -5.076 28 1HG GLN 4 1HG GLN 4 -18.598 -4.450 -4.423 29 2HG GLN 4 2HG GLN 4 -18.119 -3.550 -5.860 30 1HE2 GLN 4 1HE2 GLN 4 -18.038 -7.452 -5.987 31 2HE2 GLN 4 2HE2 GLN 4 -18.977 -6.461 -4.911 32 H LEU 5 H LEU 5 -16.309 -2.753 -1.652 33 HA LEU 5 HA LEU 5 -13.747 -1.616 -1.663 34 1HB LEU 5 1HB LEU 5 -16.009 -1.488 0.310 35 2HB LEU 5 2HB LEU 5 -14.569 -0.488 0.421 36 HG LEU 5 HG LEU 5 -16.468 -0.485 -1.924 37 1HD1 LEU 5 1HD1 LEU 5 -16.894 0.546 0.632 38 2HD1 LEU 5 2HD1 LEU 5 -16.424 1.926 -0.362 39 3HD1 LEU 5 3HD1 LEU 5 -17.792 0.920 -0.838 40 1HD2 LEU 5 1HD2 LEU 5 -13.930 0.898 -1.282 41 2HD2 LEU 5 2HD2 LEU 5 -14.596 0.406 -2.841 42 3HD2 LEU 5 3HD2 LEU 5 -15.198 1.856 -2.050 43 H GLU 6 H GLU 6 -15.262 -4.060 0.385 44 HA GLU 6 HA GLU 6 -13.278 -4.245 2.361 45 1HB GLU 6 1HB GLU 6 -15.303 -6.153 1.246 46 2HB GLU 6 2HB GLU 6 -14.107 -6.730 2.400 47 1HG GLU 6 1HG GLU 6 -15.948 -4.410 2.905 48 2HG GLU 6 2HG GLU 6 -16.296 -6.073 3.387 49 H LYS 7 H LYS 7 -13.575 -5.760 -0.811 50 HA LYS 7 HA LYS 7 -11.268 -7.418 -0.569 51 1HB LYS 7 1HB LYS 7 -12.617 -6.369 -3.069 52 2HB LYS 7 2HB LYS 7 -11.487 -7.716 -2.993 53 1HG LYS 7 1HG LYS 7 -13.039 -9.023 -1.715 54 2HG LYS 7 2HG LYS 7 -14.147 -7.654 -1.581 55 1HD LYS 7 1HD LYS 7 -14.393 -7.677 -4.047 56 2HD LYS 7 2HD LYS 7 -13.369 -9.115 -4.105 57 1HE LYS 7 1HE LYS 7 -14.964 -10.327 -2.729 58 2HE LYS 7 2HE LYS 7 -15.983 -8.893 -2.619 59 1HZ LYS 7 1HZ LYS 7 -15.596 -9.312 -5.314 60 2HZ LYS 7 2HZ LYS 7 -15.848 -10.855 -4.666 61 3HZ LYS 7 3HZ LYS 7 -17.004 -9.639 -4.423 62 H GLU 8 H GLU 8 -11.879 -4.174 -1.715 63 HA GLU 8 HA GLU 8 -9.302 -3.697 -2.830 64 1HB GLU 8 1HB GLU 8 -11.377 -2.460 -3.437 65 2HB GLU 8 2HB GLU 8 -11.396 -1.746 -1.833 66 1HG GLU 8 1HG GLU 8 -10.508 -0.109 -3.204 67 2HG GLU 8 2HG GLU 8 -9.105 -0.806 -2.397 68 H VAL 9 H VAL 9 -10.818 -3.059 0.305 69 HA VAL 9 HA VAL 9 -8.675 -1.581 1.413 70 HB VAL 9 HB VAL 9 -10.875 -3.172 2.761 71 1HG1 VAL 9 1HG1 VAL 9 -8.583 -2.646 4.016 72 2HG1 VAL 9 2HG1 VAL 9 -9.368 -1.082 4.234 73 3HG1 VAL 9 3HG1 VAL 9 -10.144 -2.549 4.830 74 1HG2 VAL 9 1HG2 VAL 9 -10.489 -0.209 2.326 75 2HG2 VAL 9 2HG2 VAL 9 -11.677 -1.242 1.529 76 3HG2 VAL 9 3HG2 VAL 9 -11.792 -0.942 3.261 77 H ALA 10 H ALA 10 -9.571 -5.001 1.552 78 HA ALA 10 HA ALA 10 -7.369 -5.814 3.142 79 1HB ALA 10 1HB ALA 10 -9.623 -7.041 2.499 80 2HB ALA 10 2HB ALA 10 -8.611 -7.715 1.224 81 3HB ALA 10 3HB ALA 10 -8.167 -7.946 2.916 82 H GLN 11 H GLN 11 -7.775 -5.117 -0.205 83 HA GLN 11 HA GLN 11 -5.542 -6.559 -1.233 84 1HB GLN 11 1HB GLN 11 -7.482 -5.663 -2.599 85 2HB GLN 11 2HB GLN 11 -6.824 -4.055 -2.352 86 1HG GLN 11 1HG GLN 11 -6.131 -4.783 -4.493 87 2HG GLN 11 2HG GLN 11 -4.721 -4.808 -3.436 88 1HE2 GLN 11 1HE2 GLN 11 -4.012 -8.109 -4.089 89 2HE2 GLN 11 2HE2 GLN 11 -3.514 -6.548 -3.534 90 H ALA 12 H ALA 12 -6.142 -3.169 -0.463 91 HA ALA 12 HA ALA 12 -3.500 -2.296 -0.908 92 1HB ALA 12 1HB ALA 12 -5.845 -1.082 0.493 93 2HB ALA 12 2HB ALA 12 -4.280 -0.271 0.419 94 3HB ALA 12 3HB ALA 12 -5.147 -0.658 -1.069 95 H GLU 13 H GLU 13 -5.237 -3.148 2.076 96 HA GLU 13 HA GLU 13 -3.226 -2.446 3.863 97 1HB GLU 13 1HB GLU 13 -5.483 -4.404 3.971 98 2HB GLU 13 2HB GLU 13 -4.314 -4.342 5.285 99 1HG GLU 13 1HG GLU 13 -4.808 -1.807 5.294 100 2HG GLU 13 2HG GLU 13 -6.246 -2.250 4.380 101 H ALA 14 H ALA 14 -3.671 -5.471 2.062 102 HA ALA 14 HA ALA 14 -1.594 -6.901 3.357 103 1HB ALA 14 1HB ALA 14 -3.475 -7.469 1.397 104 2HB ALA 14 2HB ALA 14 -1.932 -7.614 0.558 105 3HB ALA 14 3HB ALA 14 -2.239 -8.569 2.009 106 H GLU 15 H GLU 15 -1.663 -5.101 0.279 107 HA GLU 15 HA GLU 15 1.028 -5.342 -0.403 108 1HB GLU 15 1HB GLU 15 -1.183 -4.143 -1.486 109 2HB GLU 15 2HB GLU 15 -0.238 -2.746 -0.989 110 1HG GLU 15 1HG GLU 15 1.688 -3.711 -2.253 111 2HG GLU 15 2HG GLU 15 0.573 -4.938 -2.857 112 H ASN 16 H ASN 16 -0.668 -2.818 1.372 113 HA ASN 16 HA ASN 16 1.350 -1.036 1.949 114 1HB ASN 16 1HB ASN 16 -1.117 -0.847 2.428 115 2HB ASN 16 2HB ASN 16 -0.874 -1.887 3.819 116 1HD2 ASN 16 1HD2 ASN 16 -0.528 1.995 4.220 117 2HD2 ASN 16 2HD2 ASN 16 -1.306 1.169 2.910 118 H TYR 17 H TYR 17 0.331 -3.830 3.893 119 HA TYR 17 HA TYR 17 2.218 -3.510 5.946 120 1HB TYR 17 1HB TYR 17 0.115 -5.052 5.800 121 2HB TYR 17 2HB TYR 17 1.229 -6.218 5.096 122 HD1 TYR 17 HD1 TYR 17 3.111 -4.307 7.290 123 HD2 TYR 17 HD2 TYR 17 0.142 -7.349 7.286 124 HE1 TYR 17 HE1 TYR 17 3.812 -4.975 9.547 125 HE2 TYR 17 HE2 TYR 17 0.832 -8.026 9.550 126 HH TYR 17 HH TYR 17 2.830 -6.122 11.511 127 H GLN 18 H GLN 18 2.386 -5.158 2.835 128 HA GLN 18 HA GLN 18 4.901 -6.416 3.342 129 1HB GLN 18 1HB GLN 18 3.455 -5.824 0.757 130 2HB GLN 18 2HB GLN 18 4.930 -6.775 0.867 131 1HG GLN 18 1HG GLN 18 3.821 -8.431 2.211 132 2HG GLN 18 2HG GLN 18 2.356 -7.455 2.263 133 1HE2 GLN 18 1HE2 GLN 18 1.063 -9.016 -0.514 134 2HE2 GLN 18 2HE2 GLN 18 0.847 -8.263 1.028 135 H LEU 19 H LEU 19 3.897 -3.340 2.003 136 HA LEU 19 HA LEU 19 6.380 -2.558 0.893 137 1HB LEU 19 1HB LEU 19 4.272 -0.749 2.058 138 2HB LEU 19 2HB LEU 19 5.492 -0.318 0.880 139 HG LEU 19 HG LEU 19 3.082 -2.068 0.460 140 1HD1 LEU 19 1HD1 LEU 19 3.969 0.609 -0.548 141 2HD1 LEU 19 2HD1 LEU 19 2.722 -0.340 -1.357 142 3HD1 LEU 19 3HD1 LEU 19 2.485 0.189 0.309 143 1HD2 LEU 19 1HD2 LEU 19 5.309 -2.806 -0.667 144 2HD2 LEU 19 2HD2 LEU 19 3.824 -2.716 -1.617 145 3HD2 LEU 19 3HD2 LEU 19 5.013 -1.417 -1.714 146 H GLU 20 H GLU 20 4.884 -1.744 4.028 147 HA GLU 20 HA GLU 20 7.124 -0.331 4.987 148 1HB GLU 20 1HB GLU 20 4.950 -1.740 6.546 149 2HB GLU 20 2HB GLU 20 6.095 -0.590 7.222 150 1HG GLU 20 1HG GLU 20 4.110 0.041 5.046 151 2HG GLU 20 2HG GLU 20 3.869 0.378 6.756 152 H GLN 21 H GLN 21 6.405 -3.740 4.845 153 HA GLN 21 HA GLN 21 8.398 -4.561 6.732 154 1HB GLN 21 1HB GLN 21 6.841 -6.013 4.605 155 2HB GLN 21 2HB GLN 21 8.167 -6.807 5.448 156 1HG GLN 21 1HG GLN 21 7.032 -6.358 7.587 157 2HG GLN 21 2HG GLN 21 5.685 -5.648 6.699 158 1HE2 GLN 21 1HE2 GLN 21 4.105 -8.687 6.385 159 2HE2 GLN 21 2HE2 GLN 21 4.042 -6.961 6.519 160 H GLU 22 H GLU 22 8.227 -4.116 3.251 161 HA GLU 22 HA GLU 22 10.817 -5.039 2.581 162 1HB GLU 22 1HB GLU 22 9.119 -4.705 0.865 163 2HB GLU 22 2HB GLU 22 8.989 -3.001 1.274 164 1HG GLU 22 1HG GLU 22 10.264 -2.896 -0.608 165 2HG GLU 22 2HG GLU 22 11.514 -2.951 0.631 166 H VAL 23 H VAL 23 9.454 -1.965 3.540 167 HA VAL 23 HA VAL 23 11.694 -0.315 3.261 168 HB VAL 23 HB VAL 23 9.347 -0.187 5.152 169 1HG1 VAL 23 1HG1 VAL 23 11.476 1.002 5.933 170 2HG1 VAL 23 2HG1 VAL 23 11.171 2.120 4.603 171 3HG1 VAL 23 3HG1 VAL 23 9.977 1.929 5.888 172 1HG2 VAL 23 1HG2 VAL 23 9.750 0.478 2.385 173 2HG2 VAL 23 2HG2 VAL 23 8.265 0.519 3.337 174 3HG2 VAL 23 3HG2 VAL 23 9.328 1.925 3.301 175 H ALA 24 H ALA 24 10.490 -2.135 6.079 176 HA ALA 24 HA ALA 24 12.542 -1.426 7.850 177 1HB ALA 24 1HB ALA 24 10.372 -3.346 7.784 178 2HB ALA 24 2HB ALA 24 11.811 -4.008 8.563 179 3HB ALA 24 3HB ALA 24 11.097 -2.510 9.159 180 H GLN 25 H GLN 25 12.203 -4.087 5.569 181 HA GLN 25 HA GLN 25 14.535 -5.507 6.188 182 1HB GLN 25 1HB GLN 25 12.781 -6.448 4.796 183 2HB GLN 25 2HB GLN 25 13.039 -5.212 3.576 184 1HG GLN 25 1HG GLN 25 15.302 -6.112 3.195 185 2HG GLN 25 2HG GLN 25 14.958 -7.395 4.354 186 1HE2 GLN 25 1HE2 GLN 25 13.925 -7.849 0.565 187 2HE2 GLN 25 2HE2 GLN 25 15.047 -6.675 1.162 188 H LEU 26 H LEU 26 13.969 -3.018 3.685 189 HA LEU 26 HA LEU 26 16.594 -2.955 2.718 190 1HB LEU 26 1HB LEU 26 14.554 -0.730 2.750 191 2HB LEU 26 2HB LEU 26 16.029 -0.738 1.799 192 HG LEU 26 HG LEU 26 13.687 -2.621 1.485 193 1HD1 LEU 26 1HD1 LEU 26 13.687 -0.160 0.604 194 2HD1 LEU 26 2HD1 LEU 26 14.754 -0.821 -0.638 195 3HD1 LEU 26 3HD1 LEU 26 13.133 -1.478 -0.429 196 1HD2 LEU 26 1HD2 LEU 26 16.428 -3.021 0.838 197 2HD2 LEU 26 2HD2 LEU 26 15.044 -4.056 0.480 198 3HD2 LEU 26 3HD2 LEU 26 15.524 -2.801 -0.661 199 H GLU 27 H GLU 27 15.058 -0.932 5.227 200 HA GLU 27 HA GLU 27 17.327 0.658 5.735 201 1HB GLU 27 1HB GLU 27 14.975 -0.099 7.458 202 2HB GLU 27 2HB GLU 27 16.230 1.004 8.003 203 1HG GLU 27 1HG GLU 27 14.642 1.448 5.489 204 2HG GLU 27 2HG GLU 27 14.135 2.042 7.068 205 H HIS 28 H HIS 28 16.211 -2.365 7.186 206 HA HIS 28 HA HIS 28 18.193 -2.604 9.164 207 1HB HIS 28 1HB HIS 28 16.206 -3.936 9.297 208 2HB HIS 28 2HB HIS 28 16.501 -4.648 7.719 209 HD1 HIS 28 HD1 HIS 28 18.523 -4.542 10.986 210 HD2 HIS 28 HD2 HIS 28 17.236 -7.174 8.034 211 HE1 HIS 28 HE1 HIS 28 19.463 -6.810 11.596 212 H GLU 29 H GLU 29 18.053 -3.863 5.842 213 HA GLU 29 HA GLU 29 20.584 -5.158 5.981 214 1HB GLU 29 1HB GLU 29 18.856 -4.348 3.644 215 2HB GLU 29 2HB GLU 29 20.347 -5.264 3.475 216 1HG GLU 29 1HG GLU 29 17.945 -6.141 5.061 217 2HG GLU 29 2HG GLU 29 18.342 -6.678 3.430 218 H CYS 30 H CYS 30 19.556 -1.948 5.194 219 HA CYS 30 HA CYS 30 22.005 -1.190 3.899 220 1HB CYS 30 1HB CYS 30 19.962 -0.024 3.320 221 2HB CYS 30 2HB CYS 30 19.713 0.453 4.994 222 H GLY 31 H GLY 31 20.542 -0.521 7.084 223 1HA GLY 31 1HA GLY 31 22.995 -0.717 8.461 224 2HA GLY 31 2HA GLY 31 22.651 0.978 8.149 225 1HN NH2 32 1HN NH2 32 20.722 -1.837 9.110 226 2HN NH2 32 2HN NH2 32 19.973 -1.076 10.477 227 1H ACE 0 1H ACE 0 -18.667 -0.315 8.911 228 2H ACE 0 2H ACE 0 -17.278 -0.356 7.819 229 3H ACE 0 3H ACE 0 -18.278 -1.796 8.029 230 H GLU 1 H GLU 1 -18.950 1.649 7.359 231 HA GLU 1 HA GLU 1 -20.959 0.848 5.433 232 1HB GLU 1 1HB GLU 1 -21.316 3.354 5.224 233 2HB GLU 1 2HB GLU 1 -21.686 2.631 6.783 234 1HG GLU 1 1HG GLU 1 -19.485 3.391 7.600 235 2HG GLU 1 2HG GLU 1 -19.217 4.189 6.051 236 H VAL 2 H VAL 2 -21.060 1.929 3.309 237 HA VAL 2 HA VAL 2 -18.862 1.297 1.737 238 HB VAL 2 HB VAL 2 -21.175 3.157 1.162 239 1HG1 VAL 2 1HG1 VAL 2 -18.777 2.569 -0.443 240 2HG1 VAL 2 2HG1 VAL 2 -20.315 2.427 -1.293 241 3HG1 VAL 2 3HG1 VAL 2 -19.876 3.945 -0.508 242 1HG2 VAL 2 1HG2 VAL 2 -21.090 0.418 1.395 243 2HG2 VAL 2 2HG2 VAL 2 -22.314 1.340 0.520 244 3HG2 VAL 2 3HG2 VAL 2 -20.929 0.669 -0.343 245 H GLN 3 H GLN 3 -19.941 4.545 2.770 246 HA GLN 3 HA GLN 3 -17.801 5.954 1.619 247 1HB GLN 3 1HB GLN 3 -19.901 6.989 2.474 248 2HB GLN 3 2HB GLN 3 -19.343 6.693 4.115 249 1HG GLN 3 1HG GLN 3 -17.401 8.134 3.703 250 2HG GLN 3 2HG GLN 3 -17.997 8.448 2.074 251 1HE2 GLN 3 1HE2 GLN 3 -19.159 10.780 5.016 252 2HE2 GLN 3 2HE2 GLN 3 -17.781 9.738 5.030 253 H ALA 4 H ALA 4 -18.108 4.237 4.647 254 HA ALA 4 HA ALA 4 -15.835 5.269 5.958 255 1HB ALA 4 1HB ALA 4 -17.181 2.587 6.215 256 2HB ALA 4 2HB ALA 4 -15.959 3.206 7.325 257 3HB ALA 4 3HB ALA 4 -17.511 4.030 7.172 258 H LEU 5 H LEU 5 -16.300 2.400 3.941 259 HA LEU 5 HA LEU 5 -13.593 1.558 4.092 260 1HB LEU 5 1HB LEU 5 -15.765 0.860 2.126 261 2HB LEU 5 2HB LEU 5 -14.206 0.064 2.205 262 HG LEU 5 HG LEU 5 -16.310 0.056 4.370 263 1HD1 LEU 5 1HD1 LEU 5 -15.868 -1.592 2.080 264 2HD1 LEU 5 2HD1 LEU 5 -15.607 -2.528 3.552 265 3HD1 LEU 5 3HD1 LEU 5 -17.138 -1.691 3.300 266 1HD2 LEU 5 1HD2 LEU 5 -13.594 -1.252 4.290 267 2HD2 LEU 5 2HD2 LEU 5 -14.084 0.077 5.338 268 3HD2 LEU 5 3HD2 LEU 5 -14.823 -1.512 5.529 269 H LYS 6 H LYS 6 -15.380 3.581 1.807 270 HA LYS 6 HA LYS 6 -13.417 3.657 -0.196 271 1HB LYS 6 1HB LYS 6 -15.437 5.750 0.613 272 2HB LYS 6 2HB LYS 6 -14.471 5.818 -0.857 273 1HG LYS 6 1HG LYS 6 -15.454 3.700 -1.589 274 2HG LYS 6 2HG LYS 6 -16.445 3.666 -0.133 275 1HD LYS 6 1HD LYS 6 -17.746 4.485 -1.987 276 2HD LYS 6 2HD LYS 6 -17.485 5.785 -0.822 277 1HE LYS 6 1HE LYS 6 -15.929 6.861 -2.182 278 2HE LYS 6 2HE LYS 6 -15.664 5.420 -3.172 279 1HZ LYS 6 1HZ LYS 6 -18.361 6.060 -3.369 280 2HZ LYS 6 2HZ LYS 6 -17.511 7.513 -3.578 281 3HZ LYS 6 3HZ LYS 6 -17.173 6.185 -4.572 282 H LYS 7 H LYS 7 -13.865 5.636 2.697 283 HA LYS 7 HA LYS 7 -11.665 7.362 2.191 284 1HB LYS 7 1HB LYS 7 -13.424 6.768 4.507 285 2HB LYS 7 2HB LYS 7 -11.878 7.522 4.855 286 1HG LYS 7 1HG LYS 7 -13.784 9.104 4.595 287 2HG LYS 7 2HG LYS 7 -12.415 9.427 3.534 288 1HD LYS 7 1HD LYS 7 -14.536 7.691 2.422 289 2HD LYS 7 2HD LYS 7 -14.980 9.378 2.704 290 1HE LYS 7 1HE LYS 7 -12.610 8.422 1.097 291 2HE LYS 7 2HE LYS 7 -14.136 8.997 0.430 292 1HZ LYS 7 1HZ LYS 7 -12.851 10.827 2.276 293 2HZ LYS 7 2HZ LYS 7 -11.987 10.541 0.845 294 3HZ LYS 7 3HZ LYS 7 -13.578 11.125 0.771 295 H ARG 8 H ARG 8 -12.016 4.212 3.589 296 HA ARG 8 HA ARG 8 -9.472 4.023 4.858 297 1HB ARG 8 1HB ARG 8 -11.349 2.512 5.397 298 2HB ARG 8 2HB ARG 8 -11.300 1.866 3.764 299 1HG ARG 8 1HG ARG 8 -10.218 0.273 5.068 300 2HG ARG 8 2HG ARG 8 -8.911 1.167 4.290 301 1HD ARG 8 1HD ARG 8 -8.409 2.348 6.262 302 2HD ARG 8 2HD ARG 8 -9.927 1.871 7.021 303 HE ARG 8 HE ARG 8 -8.446 -0.441 6.449 304 1HH1 ARG 8 1HH1 ARG 8 -8.206 2.371 8.550 305 2HH1 ARG 8 2HH1 ARG 8 -7.462 1.475 9.837 306 1HH2 ARG 8 1HH2 ARG 8 -7.426 -1.571 8.122 307 2HH2 ARG 8 2HH2 ARG 8 -7.020 -0.750 9.606 308 H VAL 9 H VAL 9 -10.781 3.025 1.725 309 HA VAL 9 HA VAL 9 -8.468 1.900 0.622 310 HB VAL 9 HB VAL 9 -10.774 3.304 -0.742 311 1HG1 VAL 9 1HG1 VAL 9 -8.787 3.231 -2.191 312 2HG1 VAL 9 2HG1 VAL 9 -8.705 1.483 -1.970 313 3HG1 VAL 9 3HG1 VAL 9 -10.089 2.202 -2.790 314 1HG2 VAL 9 1HG2 VAL 9 -10.267 0.516 0.160 315 2HG2 VAL 9 2HG2 VAL 9 -11.747 1.473 0.232 316 3HG2 VAL 9 3HG2 VAL 9 -11.218 0.775 -1.300 317 H GLN 10 H GLN 10 -9.756 5.209 0.367 318 HA GLN 10 HA GLN 10 -7.757 6.275 -1.267 319 1HB GLN 10 1HB GLN 10 -9.440 7.625 0.849 320 2HB GLN 10 2HB GLN 10 -8.447 8.483 -0.320 321 1HG GLN 10 1HG GLN 10 -10.699 6.624 -1.039 322 2HG GLN 10 2HG GLN 10 -10.848 8.373 -0.910 323 1HE2 GLN 10 1HE2 GLN 10 -9.861 8.905 -4.155 324 2HE2 GLN 10 2HE2 GLN 10 -10.699 9.422 -2.736 325 H ALA 11 H ALA 11 -7.941 6.024 2.253 326 HA ALA 11 HA ALA 11 -5.558 7.454 2.796 327 1HB ALA 11 1HB ALA 11 -7.287 5.569 4.347 328 2HB ALA 11 2HB ALA 11 -5.727 6.070 4.998 329 3HB ALA 11 3HB ALA 11 -6.958 7.278 4.633 330 H LEU 12 H LEU 12 -6.298 4.023 2.404 331 HA LEU 12 HA LEU 12 -3.744 3.014 2.982 332 1HB LEU 12 1HB LEU 12 -6.054 1.967 1.387 333 2HB LEU 12 2HB LEU 12 -4.551 1.074 1.493 334 HG LEU 12 HG LEU 12 -6.094 1.919 3.937 335 1HD1 LEU 12 1HD1 LEU 12 -6.821 -0.029 1.980 336 2HD1 LEU 12 2HD1 LEU 12 -6.365 -0.850 3.472 337 3HD1 LEU 12 3HD1 LEU 12 -7.628 0.382 3.492 338 1HD2 LEU 12 1HD2 LEU 12 -3.547 1.039 3.702 339 2HD2 LEU 12 2HD2 LEU 12 -4.567 0.742 5.111 340 3HD2 LEU 12 3HD2 LEU 12 -4.408 -0.492 3.861 341 H LYS 13 H LYS 13 -5.264 3.634 -0.194 342 HA LYS 13 HA LYS 13 -3.057 2.976 -1.769 343 1HB LYS 13 1HB LYS 13 -5.495 4.630 -2.136 344 2HB LYS 13 2HB LYS 13 -4.195 4.880 -3.288 345 1HG LYS 13 1HG LYS 13 -5.937 3.245 -4.007 346 2HG LYS 13 2HG LYS 13 -4.289 2.619 -4.023 347 1HD LYS 13 1HD LYS 13 -4.660 1.397 -2.003 348 2HD LYS 13 2HD LYS 13 -6.218 2.186 -1.748 349 1HE LYS 13 1HE LYS 13 -6.408 -0.132 -2.610 350 2HE LYS 13 2HE LYS 13 -7.157 1.071 -3.655 351 1HZ LYS 13 1HZ LYS 13 -4.442 0.628 -4.379 352 2HZ LYS 13 2HZ LYS 13 -5.304 -0.827 -4.388 353 3HZ LYS 13 3HZ LYS 13 -5.843 0.483 -5.321 354 H ALA 14 H ALA 14 -3.845 5.994 -0.118 355 HA ALA 14 HA ALA 14 -1.812 7.567 -1.319 356 1HB ALA 14 1HB ALA 14 -3.652 7.836 0.948 357 2HB ALA 14 2HB ALA 14 -2.128 8.702 1.136 358 3HB ALA 14 3HB ALA 14 -3.158 9.023 -0.260 359 H ARG 15 H ARG 15 -1.917 5.538 1.572 360 HA ARG 15 HA ARG 15 0.753 6.157 2.416 361 1HB ARG 15 1HB ARG 15 -0.955 5.355 3.999 362 2HB ARG 15 2HB ARG 15 -1.039 3.824 3.138 363 1HG ARG 15 1HG ARG 15 0.293 3.379 4.995 364 2HG ARG 15 2HG ARG 15 1.445 3.585 3.676 365 1HD ARG 15 1HD ARG 15 1.747 5.943 4.392 366 2HD ARG 15 2HD ARG 15 0.706 5.612 5.777 367 HE ARG 15 HE ARG 15 2.918 3.789 5.561 368 1HH1 ARG 15 1HH1 ARG 15 1.830 6.868 6.814 369 2HH1 ARG 15 2HH1 ARG 15 3.122 6.999 7.978 370 1HH2 ARG 15 1HH2 ARG 15 4.623 3.947 7.059 371 2HH2 ARG 15 2HH2 ARG 15 4.738 5.346 8.094 372 H ASN 16 H ASN 16 -0.801 3.618 0.565 373 HA ASN 16 HA ASN 16 1.348 1.860 0.256 374 1HB ASN 16 1HB ASN 16 -1.186 2.417 -1.229 375 2HB ASN 16 2HB ASN 16 0.010 1.386 -1.988 376 1HD2 ASN 16 1HD2 ASN 16 -1.165 -1.380 -0.301 377 2HD2 ASN 16 2HD2 ASN 16 -0.528 -0.670 -1.741 378 H TYR 17 H TYR 17 0.212 4.517 -1.784 379 HA TYR 17 HA TYR 17 2.143 4.321 -3.799 380 1HB TYR 17 1HB TYR 17 -0.016 5.779 -3.609 381 2HB TYR 17 2HB TYR 17 1.053 6.959 -2.863 382 HD1 TYR 17 HD1 TYR 17 2.931 5.152 -5.221 383 HD2 TYR 17 HD2 TYR 17 -0.019 8.203 -4.932 384 HE1 TYR 17 HE1 TYR 17 3.568 5.974 -7.449 385 HE2 TYR 17 HE2 TYR 17 0.607 9.028 -7.158 386 HH TYR 17 HH TYR 17 3.375 7.712 -8.897 387 H ALA 18 H ALA 18 2.119 6.112 -0.751 388 HA ALA 18 HA ALA 18 4.604 7.416 -1.092 389 1HB ALA 18 1HB ALA 18 2.603 7.719 0.652 390 2HB ALA 18 2HB ALA 18 3.705 6.772 1.653 391 3HB ALA 18 3HB ALA 18 4.237 8.304 0.960 392 H ALA 19 H ALA 19 3.708 4.444 0.658 393 HA ALA 19 HA ALA 19 6.247 3.843 1.674 394 1HB ALA 19 1HB ALA 19 3.680 2.557 1.494 395 2HB ALA 19 2HB ALA 19 4.980 1.398 1.219 396 3HB ALA 19 3HB ALA 19 4.954 2.359 2.698 397 H LYS 20 H LYS 20 4.806 3.197 -1.472 398 HA LYS 20 HA LYS 20 6.816 1.374 -2.320 399 1HB LYS 20 1HB LYS 20 4.883 3.078 -3.902 400 2HB LYS 20 2HB LYS 20 5.974 1.904 -4.632 401 1HG LYS 20 1HG LYS 20 4.945 0.118 -3.337 402 2HG LYS 20 2HG LYS 20 3.866 1.285 -2.577 403 1HD LYS 20 1HD LYS 20 2.944 1.821 -4.814 404 2HD LYS 20 2HD LYS 20 3.956 0.544 -5.498 405 1HE LYS 20 1HE LYS 20 2.859 -1.084 -4.011 406 2HE LYS 20 2HE LYS 20 1.823 0.201 -3.396 407 1HZ LYS 20 1HZ LYS 20 1.853 -0.201 -6.289 408 2HZ LYS 20 2HZ LYS 20 1.096 -1.399 -5.352 409 3HZ LYS 20 3HZ LYS 20 0.568 0.209 -5.257 410 H GLN 21 H GLN 21 6.581 4.839 -2.173 411 HA GLN 21 HA GLN 21 8.852 5.336 -3.879 412 1HB GLN 21 1HB GLN 21 7.706 7.182 -1.769 413 2HB GLN 21 2HB GLN 21 8.713 7.631 -3.137 414 1HG GLN 21 1HG GLN 21 5.851 6.737 -3.157 415 2HG GLN 21 2HG GLN 21 6.512 8.287 -3.665 416 1HE2 GLN 21 1HE2 GLN 21 5.960 5.433 -6.339 417 2HE2 GLN 21 2HE2 GLN 21 5.245 5.506 -4.759 418 H LYS 22 H LYS 22 8.183 4.757 -0.517 419 HA LYS 22 HA LYS 22 10.697 5.448 0.576 420 1HB LYS 22 1HB LYS 22 8.624 3.414 1.446 421 2HB LYS 22 2HB LYS 22 10.048 3.796 2.391 422 1HG LYS 22 1HG LYS 22 8.660 6.210 1.735 423 2HG LYS 22 2HG LYS 22 7.546 5.049 2.458 424 1HD LYS 22 1HD LYS 22 10.181 5.944 3.620 425 2HD LYS 22 2HD LYS 22 8.585 6.461 4.161 426 1HE LYS 22 1HE LYS 22 9.509 3.595 4.168 427 2HE LYS 22 2HE LYS 22 9.666 4.672 5.552 428 1HZ LYS 22 1HZ LYS 22 6.997 4.533 4.427 429 2HZ LYS 22 2HZ LYS 22 7.550 3.079 5.107 430 3HZ LYS 22 3HZ LYS 22 7.505 4.490 6.043 431 H VAL 23 H VAL 23 9.349 2.457 -0.717 432 HA VAL 23 HA VAL 23 11.492 0.739 -0.271 433 HB VAL 23 HB VAL 23 9.634 0.739 -2.665 434 1HG1 VAL 23 1HG1 VAL 23 11.730 -0.679 -2.775 435 2HG1 VAL 23 2HG1 VAL 23 11.038 -1.628 -1.460 436 3HG1 VAL 23 3HG1 VAL 23 10.197 -1.520 -3.007 437 1HG2 VAL 23 1HG2 VAL 23 8.933 0.476 0.006 438 2HG2 VAL 23 2HG2 VAL 23 7.976 -0.031 -1.385 439 3HG2 VAL 23 3HG2 VAL 23 9.036 -1.186 -0.577 440 H GLN 24 H GLN 24 10.755 2.733 -3.112 441 HA GLN 24 HA GLN 24 13.038 2.094 -4.617 442 1HB GLN 24 1HB GLN 24 11.412 4.640 -4.628 443 2HB GLN 24 2HB GLN 24 12.518 4.126 -5.894 444 1HG GLN 24 1HG GLN 24 11.117 2.294 -6.477 445 2HG GLN 24 2HG GLN 24 10.097 2.547 -5.061 446 1HE2 GLN 24 1HE2 GLN 24 9.491 5.861 -7.090 447 2HE2 GLN 24 2HE2 GLN 24 10.814 5.551 -6.024 448 H ALA 25 H ALA 25 12.426 4.659 -2.278 449 HA ALA 25 HA ALA 25 14.840 6.072 -2.672 450 1HB ALA 25 1HB ALA 25 12.800 5.989 -0.491 451 2HB ALA 25 2HB ALA 25 14.318 6.852 -0.242 452 3HB ALA 25 3HB ALA 25 13.246 7.317 -1.562 453 H LEU 26 H LEU 26 13.910 3.528 -0.405 454 HA LEU 26 HA LEU 26 16.373 3.487 1.002 455 1HB LEU 26 1HB LEU 26 14.349 1.278 0.670 456 2HB LEU 26 2HB LEU 26 15.615 1.343 1.881 457 HG LEU 26 HG LEU 26 13.312 3.275 1.668 458 1HD1 LEU 26 1HD1 LEU 26 12.853 0.877 2.392 459 2HD1 LEU 26 2HD1 LEU 26 13.797 1.263 3.830 460 3HD1 LEU 26 3HD1 LEU 26 12.329 2.170 3.470 461 1HD2 LEU 26 1HD2 LEU 26 15.828 3.531 2.910 462 2HD2 LEU 26 2HD2 LEU 26 14.426 4.592 3.057 463 3HD2 LEU 26 3HD2 LEU 26 14.642 3.253 4.185 464 H ARG 27 H ARG 27 15.156 1.668 -1.789 465 HA ARG 27 HA ARG 27 17.409 -0.049 -1.965 466 1HB ARG 27 1HB ARG 27 15.131 0.658 -3.743 467 2HB ARG 27 2HB ARG 27 16.526 -0.134 -4.466 468 1HG ARG 27 1HG ARG 27 16.213 -2.078 -3.289 469 2HG ARG 27 2HG ARG 27 15.334 -1.274 -1.989 470 1HD ARG 27 1HD ARG 27 13.400 -1.011 -3.405 471 2HD ARG 27 2HD ARG 27 14.279 -1.670 -4.780 472 HE ARG 27 HE ARG 27 13.049 -3.137 -2.634 473 1HH1 ARG 27 1HH1 ARG 27 15.433 -3.255 -5.210 474 2HH1 ARG 27 2HH1 ARG 27 15.595 -4.989 -5.145 475 1HH2 ARG 27 1HH2 ARG 27 13.250 -5.380 -2.549 476 2HH2 ARG 27 2HH2 ARG 27 14.318 -6.202 -3.659 477 H HIS 28 H HIS 28 16.765 3.173 -2.915 478 HA HIS 28 HA HIS 28 18.915 3.452 -4.799 479 1HB HIS 28 1HB HIS 28 16.842 4.865 -4.755 480 2HB HIS 28 2HB HIS 28 17.406 5.556 -3.241 481 HD1 HIS 28 HD1 HIS 28 16.953 7.655 -5.197 482 HD2 HIS 28 HD2 HIS 28 20.498 5.472 -5.209 483 HE1 HIS 28 HE1 HIS 28 18.649 9.054 -6.449 484 H LYS 29 H LYS 29 18.316 4.203 -1.421 485 HA LYS 29 HA LYS 29 20.749 5.465 -0.795 486 1HB LYS 29 1HB LYS 29 18.746 5.556 0.636 487 2HB LYS 29 2HB LYS 29 18.895 3.835 0.960 488 1HG LYS 29 1HG LYS 29 21.163 4.363 1.964 489 2HG LYS 29 2HG LYS 29 20.686 6.062 1.882 490 1HD LYS 29 1HD LYS 29 19.262 3.856 3.377 491 2HD LYS 29 2HD LYS 29 20.196 5.174 4.085 492 1HE LYS 29 1HE LYS 29 18.595 6.789 3.168 493 2HE LYS 29 2HE LYS 29 17.666 5.468 2.470 494 1HZ LYS 29 1HZ LYS 29 17.484 4.620 4.847 495 2HZ LYS 29 2HZ LYS 29 18.012 6.159 5.318 496 3HZ LYS 29 3HZ LYS 29 16.576 5.992 4.442 497 H CYS 30 H CYS 30 19.684 2.116 -0.444 498 HA CYS 30 HA CYS 30 22.484 1.256 -0.556 499 1HB CYS 30 1HB CYS 30 20.469 0.505 1.552 500 2HB CYS 30 2HB CYS 30 21.832 -0.542 1.173 501 H GLY 31 H GLY 31 19.540 -0.617 0.074 502 1HA GLY 31 1HA GLY 31 18.323 -1.683 -1.762 503 2HA GLY 31 2HA GLY 31 19.865 -1.841 -2.597 504 1HN NH2 32 1HN NH2 32 21.181 -3.531 -2.141 505 2HN NH2 32 2HN NH2 32 20.803 -4.786 -1.009 Start of MODEL 25 1 1H ACE 0 1H ACE 0 -19.214 1.344 -5.927 2 2H ACE 0 2H ACE 0 -19.144 -0.229 -6.724 3 3H ACE 0 3H ACE 0 -17.799 0.310 -5.713 4 H GLU 1 H GLU 1 -19.521 -2.091 -5.543 5 HA GLU 1 HA GLU 1 -21.260 -1.850 -3.313 6 1HB GLU 1 1HB GLU 1 -21.508 -3.632 -4.955 7 2HB GLU 1 2HB GLU 1 -19.923 -4.267 -4.541 8 1HG GLU 1 1HG GLU 1 -21.589 -5.637 -3.522 9 2HG GLU 1 2HG GLU 1 -20.748 -4.733 -2.262 10 H VAL 2 H VAL 2 -20.964 -2.741 -1.206 11 HA VAL 2 HA VAL 2 -18.660 -1.957 0.139 12 HB VAL 2 HB VAL 2 -20.591 -4.111 1.013 13 1HG1 VAL 2 1HG1 VAL 2 -18.239 -3.401 2.200 14 2HG1 VAL 2 2HG1 VAL 2 -19.394 -2.353 3.025 15 3HG1 VAL 2 3HG1 VAL 2 -19.626 -4.102 3.034 16 1HG2 VAL 2 1HG2 VAL 2 -21.145 -1.448 0.445 17 2HG2 VAL 2 2HG2 VAL 2 -22.142 -2.561 1.381 18 3HG2 VAL 2 3HG2 VAL 2 -20.986 -1.510 2.200 19 H ALA 3 H ALA 3 -19.614 -5.237 -0.871 20 HA ALA 3 HA ALA 3 -17.376 -6.595 0.112 21 1HB ALA 3 1HB ALA 3 -19.413 -7.722 -0.617 22 2HB ALA 3 2HB ALA 3 -19.064 -7.285 -2.290 23 3HB ALA 3 3HB ALA 3 -17.993 -8.386 -1.424 24 H GLN 4 H GLN 4 -17.903 -4.942 -2.947 25 HA GLN 4 HA GLN 4 -15.538 -5.784 -4.263 26 1HB GLN 4 1HB GLN 4 -17.065 -3.201 -4.606 27 2HB GLN 4 2HB GLN 4 -15.946 -3.901 -5.765 28 1HG GLN 4 1HG GLN 4 -18.529 -5.184 -4.902 29 2HG GLN 4 2HG GLN 4 -18.327 -4.213 -6.359 30 1HE2 GLN 4 1HE2 GLN 4 -17.257 -6.875 -8.248 31 2HE2 GLN 4 2HE2 GLN 4 -17.959 -5.290 -8.136 32 H LEU 5 H LEU 5 -16.369 -2.974 -2.304 33 HA LEU 5 HA LEU 5 -13.856 -1.698 -2.526 34 1HB LEU 5 1HB LEU 5 -16.117 -1.477 -0.565 35 2HB LEU 5 2HB LEU 5 -14.673 -0.489 -0.432 36 HG LEU 5 HG LEU 5 -16.546 -0.530 -2.800 37 1HD1 LEU 5 1HD1 LEU 5 -16.227 1.407 -0.522 38 2HD1 LEU 5 2HD1 LEU 5 -17.109 1.762 -2.008 39 3HD1 LEU 5 3HD1 LEU 5 -17.657 0.466 -0.944 40 1HD2 LEU 5 1HD2 LEU 5 -14.016 0.039 -3.056 41 2HD2 LEU 5 2HD2 LEU 5 -15.229 1.085 -3.794 42 3HD2 LEU 5 3HD2 LEU 5 -14.470 1.551 -2.271 43 H GLU 6 H GLU 6 -15.191 -4.073 -0.303 44 HA GLU 6 HA GLU 6 -13.106 -3.990 1.609 45 1HB GLU 6 1HB GLU 6 -15.159 -6.059 0.868 46 2HB GLU 6 2HB GLU 6 -13.892 -6.436 2.026 47 1HG GLU 6 1HG GLU 6 -15.726 -4.079 2.330 48 2HG GLU 6 2HG GLU 6 -16.095 -5.675 2.982 49 H LYS 7 H LYS 7 -13.563 -5.897 -1.365 50 HA LYS 7 HA LYS 7 -11.176 -7.412 -0.983 51 1HB LYS 7 1HB LYS 7 -11.552 -8.350 -3.100 52 2HB LYS 7 2HB LYS 7 -13.159 -8.061 -2.443 53 1HG LYS 7 1HG LYS 7 -13.585 -6.338 -3.862 54 2HG LYS 7 2HG LYS 7 -11.874 -5.975 -4.063 55 1HD LYS 7 1HD LYS 7 -12.820 -6.914 -6.114 56 2HD LYS 7 2HD LYS 7 -11.608 -7.996 -5.424 57 1HE LYS 7 1HE LYS 7 -13.305 -9.425 -4.521 58 2HE LYS 7 2HE LYS 7 -14.574 -8.281 -4.965 59 1HZ LYS 7 1HZ LYS 7 -13.581 -8.669 -7.337 60 2HZ LYS 7 2HZ LYS 7 -13.058 -10.133 -6.659 61 3HZ LYS 7 3HZ LYS 7 -14.709 -9.747 -6.682 62 H GLU 8 H GLU 8 -11.887 -4.287 -2.140 63 HA GLU 8 HA GLU 8 -9.440 -3.940 -3.623 64 1HB GLU 8 1HB GLU 8 -11.427 -2.704 -4.286 65 2HB GLU 8 2HB GLU 8 -11.559 -1.997 -2.683 66 1HG GLU 8 1HG GLU 8 -10.694 -0.372 -4.177 67 2HG GLU 8 2HG GLU 8 -9.421 -0.837 -3.053 68 H VAL 9 H VAL 9 -10.769 -3.025 -0.470 69 HA VAL 9 HA VAL 9 -8.543 -1.539 0.436 70 HB VAL 9 HB VAL 9 -10.659 -3.063 1.979 71 1HG1 VAL 9 1HG1 VAL 9 -8.183 -2.175 2.953 72 2HG1 VAL 9 2HG1 VAL 9 -9.368 -0.986 3.494 73 3HG1 VAL 9 3HG1 VAL 9 -9.584 -2.690 3.893 74 1HG2 VAL 9 1HG2 VAL 9 -10.338 -0.234 1.073 75 2HG2 VAL 9 2HG2 VAL 9 -11.756 -1.282 1.006 76 3HG2 VAL 9 3HG2 VAL 9 -11.247 -0.585 2.544 77 H ALA 10 H ALA 10 -9.481 -4.925 0.716 78 HA ALA 10 HA ALA 10 -7.242 -5.779 2.217 79 1HB ALA 10 1HB ALA 10 -9.182 -7.238 0.438 80 2HB ALA 10 2HB ALA 10 -7.888 -8.055 1.317 81 3HB ALA 10 3HB ALA 10 -9.141 -7.184 2.201 82 H GLN 11 H GLN 11 -7.769 -5.191 -1.169 83 HA GLN 11 HA GLN 11 -5.529 -6.638 -2.164 84 1HB GLN 11 1HB GLN 11 -7.545 -5.807 -3.495 85 2HB GLN 11 2HB GLN 11 -6.813 -4.214 -3.424 86 1HG GLN 11 1HG GLN 11 -6.321 -5.295 -5.532 87 2HG GLN 11 2HG GLN 11 -4.850 -5.039 -4.595 88 1HE2 GLN 11 1HE2 GLN 11 -5.736 -8.650 -5.931 89 2HE2 GLN 11 2HE2 GLN 11 -6.495 -7.183 -6.452 90 H ALA 12 H ALA 12 -6.158 -3.224 -1.479 91 HA ALA 12 HA ALA 12 -3.555 -2.295 -2.020 92 1HB ALA 12 1HB ALA 12 -5.938 -1.111 -1.397 93 2HB ALA 12 2HB ALA 12 -4.967 -0.800 0.042 94 3HB ALA 12 3HB ALA 12 -4.388 -0.283 -1.541 95 H GLU 13 H GLU 13 -5.106 -3.428 0.936 96 HA GLU 13 HA GLU 13 -3.016 -2.865 2.721 97 1HB GLU 13 1HB GLU 13 -5.390 -4.640 2.717 98 2HB GLU 13 2HB GLU 13 -4.126 -5.021 3.877 99 1HG GLU 13 1HG GLU 13 -5.343 -2.288 3.629 100 2HG GLU 13 2HG GLU 13 -5.987 -3.537 4.695 101 H ALA 14 H ALA 14 -3.588 -5.642 0.612 102 HA ALA 14 HA ALA 14 -1.527 -7.271 1.686 103 1HB ALA 14 1HB ALA 14 -3.346 -8.193 0.328 104 2HB ALA 14 2HB ALA 14 -2.739 -7.318 -1.080 105 3HB ALA 14 3HB ALA 14 -1.769 -8.597 -0.351 106 H GLU 15 H GLU 15 -1.657 -4.895 -0.916 107 HA GLU 15 HA GLU 15 0.962 -5.257 -1.882 108 1HB GLU 15 1HB GLU 15 -0.770 -4.213 -3.202 109 2HB GLU 15 2HB GLU 15 -1.051 -3.005 -1.973 110 1HG GLU 15 1HG GLU 15 0.159 -1.914 -3.625 111 2HG GLU 15 2HG GLU 15 1.283 -2.284 -2.324 112 H ASN 16 H ASN 16 -0.647 -3.020 0.257 113 HA ASN 16 HA ASN 16 1.442 -1.368 1.051 114 1HB ASN 16 1HB ASN 16 -1.042 -1.166 1.575 115 2HB ASN 16 2HB ASN 16 -0.781 -2.336 2.858 116 1HD2 ASN 16 1HD2 ASN 16 -0.238 1.492 3.572 117 2HD2 ASN 16 2HD2 ASN 16 -1.092 0.833 2.213 118 H TYR 17 H TYR 17 0.357 -4.427 2.438 119 HA TYR 17 HA TYR 17 2.102 -4.608 4.606 120 1HB TYR 17 1HB TYR 17 0.337 -6.203 4.483 121 2HB TYR 17 2HB TYR 17 0.811 -6.715 2.867 122 HD1 TYR 17 HD1 TYR 17 2.229 -6.576 6.329 123 HD2 TYR 17 HD2 TYR 17 1.958 -8.701 2.652 124 HE1 TYR 17 HE1 TYR 17 3.605 -8.379 7.275 125 HE2 TYR 17 HE2 TYR 17 3.329 -10.514 3.592 126 HH TYR 17 HH TYR 17 4.042 -11.419 5.657 127 H GLN 18 H GLN 18 2.506 -5.606 1.247 128 HA GLN 18 HA GLN 18 5.095 -6.727 1.616 129 1HB GLN 18 1HB GLN 18 3.559 -5.880 -0.834 130 2HB GLN 18 2HB GLN 18 5.161 -6.601 -0.918 131 1HG GLN 18 1HG GLN 18 2.803 -7.911 0.409 132 2HG GLN 18 2HG GLN 18 3.270 -8.187 -1.268 133 1HE2 GLN 18 1HE2 GLN 18 5.358 -10.761 -0.352 134 2HE2 GLN 18 2HE2 GLN 18 4.169 -10.100 -1.421 135 H LEU 19 H LEU 19 3.890 -3.539 0.876 136 HA LEU 19 HA LEU 19 6.365 -2.445 -0.014 137 1HB LEU 19 1HB LEU 19 4.056 -1.003 1.290 138 2HB LEU 19 2HB LEU 19 5.343 -0.268 0.354 139 HG LEU 19 HG LEU 19 3.131 -2.046 -0.662 140 1HD1 LEU 19 1HD1 LEU 19 3.845 0.845 -0.957 141 2HD1 LEU 19 2HD1 LEU 19 2.829 0.020 -2.141 142 3HD1 LEU 19 3HD1 LEU 19 2.318 0.126 -0.455 143 1HD2 LEU 19 1HD2 LEU 19 5.743 -1.337 -1.856 144 2HD2 LEU 19 2HD2 LEU 19 4.738 -2.767 -2.086 145 3HD2 LEU 19 3HD2 LEU 19 4.325 -1.260 -2.904 146 H GLU 20 H GLU 20 4.634 -2.365 3.087 147 HA GLU 20 HA GLU 20 6.604 -1.001 4.547 148 1HB GLU 20 1HB GLU 20 4.469 -2.958 5.391 149 2HB GLU 20 2HB GLU 20 5.497 -2.115 6.540 150 1HG GLU 20 1HG GLU 20 3.743 -0.733 4.531 151 2HG GLU 20 2HG GLU 20 3.258 -1.090 6.188 152 H GLN 21 H GLN 21 6.140 -4.392 3.802 153 HA GLN 21 HA GLN 21 8.119 -5.449 5.524 154 1HB GLN 21 1HB GLN 21 6.319 -6.777 4.430 155 2HB GLN 21 2HB GLN 21 7.112 -6.533 2.882 156 1HG GLN 21 1HG GLN 21 7.718 -8.679 3.573 157 2HG GLN 21 2HG GLN 21 9.128 -7.668 3.873 158 1HE2 GLN 21 1HE2 GLN 21 7.333 -7.978 7.417 159 2HE2 GLN 21 2HE2 GLN 21 6.766 -6.974 6.128 160 H GLU 22 H GLU 22 8.129 -4.379 2.155 161 HA GLU 22 HA GLU 22 10.822 -5.035 1.597 162 1HB GLU 22 1HB GLU 22 9.032 -4.594 -0.105 163 2HB GLU 22 2HB GLU 22 9.115 -2.889 0.314 164 1HG GLU 22 1HG GLU 22 10.393 -3.136 -1.620 165 2HG GLU 22 2HG GLU 22 11.554 -2.983 -0.308 166 H VAL 23 H VAL 23 9.206 -2.018 2.562 167 HA VAL 23 HA VAL 23 11.444 -0.348 2.567 168 HB VAL 23 HB VAL 23 8.906 -0.253 4.197 169 1HG1 VAL 23 1HG1 VAL 23 11.332 1.148 4.710 170 2HG1 VAL 23 2HG1 VAL 23 10.133 2.297 4.115 171 3HG1 VAL 23 3HG1 VAL 23 9.777 1.301 5.527 172 1HG2 VAL 23 1HG2 VAL 23 8.818 0.099 1.718 173 2HG2 VAL 23 2HG2 VAL 23 8.240 1.465 2.672 174 3HG2 VAL 23 3HG2 VAL 23 9.845 1.516 1.940 175 H ALA 24 H ALA 24 10.087 -2.338 5.193 176 HA ALA 24 HA ALA 24 11.879 -1.595 7.203 177 1HB ALA 24 1HB ALA 24 9.755 -3.127 7.264 178 2HB ALA 24 2HB ALA 24 10.931 -4.418 7.025 179 3HB ALA 24 3HB ALA 24 11.057 -3.360 8.431 180 H GLN 25 H GLN 25 12.073 -4.119 4.736 181 HA GLN 25 HA GLN 25 14.525 -5.225 5.589 182 1HB GLN 25 1HB GLN 25 13.039 -6.443 4.094 183 2HB GLN 25 2HB GLN 25 13.227 -5.207 2.861 184 1HG GLN 25 1HG GLN 25 15.520 -5.790 2.530 185 2HG GLN 25 2HG GLN 25 15.493 -6.887 3.910 186 1HE2 GLN 25 1HE2 GLN 25 14.768 -9.553 1.849 187 2HE2 GLN 25 2HE2 GLN 25 15.668 -8.876 3.172 188 H LEU 26 H LEU 26 13.797 -2.918 2.961 189 HA LEU 26 HA LEU 26 16.422 -2.470 2.151 190 1HB LEU 26 1HB LEU 26 14.180 -0.455 2.120 191 2HB LEU 26 2HB LEU 26 15.617 -0.441 1.115 192 HG LEU 26 HG LEU 26 13.422 -2.516 1.008 193 1HD1 LEU 26 1HD1 LEU 26 13.501 0.040 -0.075 194 2HD1 LEU 26 2HD1 LEU 26 13.913 -1.041 -1.407 195 3HD1 LEU 26 3HD1 LEU 26 12.413 -1.277 -0.510 196 1HD2 LEU 26 1HD2 LEU 26 16.024 -2.248 -0.465 197 2HD2 LEU 26 2HD2 LEU 26 15.385 -3.644 0.403 198 3HD2 LEU 26 3HD2 LEU 26 14.659 -3.150 -1.127 199 H GLU 27 H GLU 27 14.519 -0.701 4.587 200 HA GLU 27 HA GLU 27 16.513 1.189 5.237 201 1HB GLU 27 1HB GLU 27 14.190 0.062 6.794 202 2HB GLU 27 2HB GLU 27 15.262 1.276 7.474 203 1HG GLU 27 1HG GLU 27 13.717 1.659 4.922 204 2HG GLU 27 2HG GLU 27 13.127 2.140 6.510 205 H HIS 28 H HIS 28 15.763 -2.008 6.502 206 HA HIS 28 HA HIS 28 17.646 -2.013 8.606 207 1HB HIS 28 1HB HIS 28 15.692 -3.512 8.472 208 2HB HIS 28 2HB HIS 28 16.420 -4.329 7.098 209 HD1 HIS 28 HD1 HIS 28 17.865 -3.488 10.552 210 HD2 HIS 28 HD2 HIS 28 17.172 -6.698 7.997 211 HE1 HIS 28 HE1 HIS 28 18.850 -5.525 11.689 212 H GLU 29 H GLU 29 17.813 -3.131 5.245 213 HA GLU 29 HA GLU 29 20.457 -4.199 5.490 214 1HB GLU 29 1HB GLU 29 18.875 -3.418 3.036 215 2HB GLU 29 2HB GLU 29 20.386 -4.314 3.015 216 1HG GLU 29 1HG GLU 29 17.923 -5.290 4.431 217 2HG GLU 29 2HG GLU 29 18.278 -5.661 2.747 218 H CYS 30 H CYS 30 19.090 -1.106 4.857 219 HA CYS 30 HA CYS 30 21.491 0.034 3.735 220 1HB CYS 30 1HB CYS 30 19.277 0.880 3.074 221 2HB CYS 30 2HB CYS 30 18.958 1.364 4.735 222 H GLY 31 H GLY 31 20.023 -0.304 6.875 223 1HA GLY 31 1HA GLY 31 22.192 -0.032 8.442 224 2HA GLY 31 2HA GLY 31 21.770 1.644 8.121 225 1HN NH2 32 1HN NH2 32 20.165 -1.375 9.054 226 2HN NH2 32 2HN NH2 32 19.153 -0.663 10.268 227 1H ACE 0 1H ACE 0 -18.608 0.087 8.181 228 2H ACE 0 2H ACE 0 -17.177 0.301 7.168 229 3H ACE 0 3H ACE 0 -17.857 -1.311 7.404 230 H GLU 1 H GLU 1 -18.940 1.915 6.335 231 HA GLU 1 HA GLU 1 -20.781 0.691 4.451 232 1HB GLU 1 1HB GLU 1 -21.380 3.131 3.997 233 2HB GLU 1 2HB GLU 1 -21.799 2.478 5.574 234 1HG GLU 1 1HG GLU 1 -19.901 3.595 6.563 235 2HG GLU 1 2HG GLU 1 -19.380 4.167 4.977 236 H VAL 2 H VAL 2 -20.962 1.890 2.294 237 HA VAL 2 HA VAL 2 -18.719 1.318 0.748 238 HB VAL 2 HB VAL 2 -21.106 3.079 0.173 239 1HG1 VAL 2 1HG1 VAL 2 -19.115 3.754 -1.186 240 2HG1 VAL 2 2HG1 VAL 2 -19.095 2.123 -1.856 241 3HG1 VAL 2 3HG1 VAL 2 -20.487 3.172 -2.129 242 1HG2 VAL 2 1HG2 VAL 2 -20.579 0.249 0.092 243 2HG2 VAL 2 2HG2 VAL 2 -22.104 1.109 -0.118 244 3HG2 VAL 2 3HG2 VAL 2 -21.037 0.848 -1.500 245 H GLN 3 H GLN 3 -19.955 4.524 1.754 246 HA GLN 3 HA GLN 3 -17.816 6.021 0.715 247 1HB GLN 3 1HB GLN 3 -19.877 6.495 2.808 248 2HB GLN 3 2HB GLN 3 -18.539 7.622 2.679 249 1HG GLN 3 1HG GLN 3 -20.339 6.892 0.383 250 2HG GLN 3 2HG GLN 3 -20.602 8.277 1.442 251 1HE2 GLN 3 1HE2 GLN 3 -18.560 10.315 -0.442 252 2HE2 GLN 3 2HE2 GLN 3 -19.933 10.105 0.606 253 H ALA 4 H ALA 4 -18.181 4.271 3.710 254 HA ALA 4 HA ALA 4 -15.996 5.397 5.088 255 1HB ALA 4 1HB ALA 4 -17.454 2.789 5.370 256 2HB ALA 4 2HB ALA 4 -16.105 3.233 6.416 257 3HB ALA 4 3HB ALA 4 -17.562 4.225 6.388 258 H LEU 5 H LEU 5 -16.316 2.540 3.032 259 HA LEU 5 HA LEU 5 -13.586 1.756 3.333 260 1HB LEU 5 1HB LEU 5 -15.673 0.913 1.322 261 2HB LEU 5 2HB LEU 5 -14.102 0.159 1.510 262 HG LEU 5 HG LEU 5 -16.251 0.235 3.631 263 1HD1 LEU 5 1HD1 LEU 5 -15.920 -1.447 1.361 264 2HD1 LEU 5 2HD1 LEU 5 -15.599 -2.388 2.817 265 3HD1 LEU 5 3HD1 LEU 5 -17.133 -1.536 2.638 266 1HD2 LEU 5 1HD2 LEU 5 -13.474 -0.162 3.854 267 2HD2 LEU 5 2HD2 LEU 5 -14.708 -0.424 5.085 268 3HD2 LEU 5 3HD2 LEU 5 -14.227 -1.747 4.022 269 H LYS 6 H LYS 6 -15.353 3.692 0.967 270 HA LYS 6 HA LYS 6 -13.421 3.734 -1.059 271 1HB LYS 6 1HB LYS 6 -15.407 5.839 -0.200 272 2HB LYS 6 2HB LYS 6 -14.399 5.992 -1.630 273 1HG LYS 6 1HG LYS 6 -15.438 4.138 -2.674 274 2HG LYS 6 2HG LYS 6 -16.268 3.686 -1.183 275 1HD LYS 6 1HD LYS 6 -17.817 4.789 -2.673 276 2HD LYS 6 2HD LYS 6 -17.517 5.807 -1.267 277 1HE LYS 6 1HE LYS 6 -15.770 6.987 -2.670 278 2HE LYS 6 2HE LYS 6 -16.433 6.122 -4.057 279 1HZ LYS 6 1HZ LYS 6 -18.619 7.106 -3.495 280 2HZ LYS 6 2HZ LYS 6 -17.864 8.030 -2.294 281 3HZ LYS 6 3HZ LYS 6 -17.449 8.263 -3.921 282 H LYS 7 H LYS 7 -13.780 5.860 1.783 283 HA LYS 7 HA LYS 7 -11.505 7.443 1.173 284 1HB LYS 7 1HB LYS 7 -13.159 7.019 3.630 285 2HB LYS 7 2HB LYS 7 -11.620 7.856 3.769 286 1HG LYS 7 1HG LYS 7 -13.297 9.506 3.535 287 2HG LYS 7 2HG LYS 7 -12.425 9.441 2.006 288 1HD LYS 7 1HD LYS 7 -14.224 7.989 1.101 289 2HD LYS 7 2HD LYS 7 -15.109 8.206 2.611 290 1HE LYS 7 1HE LYS 7 -14.340 10.346 0.635 291 2HE LYS 7 2HE LYS 7 -15.961 9.731 0.947 292 1HZ LYS 7 1HZ LYS 7 -15.086 10.538 3.397 293 2HZ LYS 7 2HZ LYS 7 -14.460 11.720 2.358 294 3HZ LYS 7 3HZ LYS 7 -16.128 11.409 2.379 295 H ARG 8 H ARG 8 -11.989 4.399 2.791 296 HA ARG 8 HA ARG 8 -9.440 4.150 4.023 297 1HB ARG 8 1HB ARG 8 -11.256 2.728 4.726 298 2HB ARG 8 2HB ARG 8 -11.485 2.123 3.094 299 1HG ARG 8 1HG ARG 8 -10.434 0.419 4.358 300 2HG ARG 8 2HG ARG 8 -9.234 1.068 3.246 301 1HD ARG 8 1HD ARG 8 -8.099 2.204 4.949 302 2HD ARG 8 2HD ARG 8 -9.468 2.074 6.053 303 HE ARG 8 HE ARG 8 -8.735 -0.515 5.543 304 1HH1 ARG 8 1HH1 ARG 8 -7.025 2.298 6.778 305 2HH1 ARG 8 2HH1 ARG 8 -6.050 1.361 7.868 306 1HH2 ARG 8 1HH2 ARG 8 -7.468 -1.721 6.985 307 2HH2 ARG 8 2HH2 ARG 8 -6.281 -0.918 7.968 308 H VAL 9 H VAL 9 -10.785 3.157 0.911 309 HA VAL 9 HA VAL 9 -8.509 1.877 -0.123 310 HB VAL 9 HB VAL 9 -10.745 3.309 -1.574 311 1HG1 VAL 9 1HG1 VAL 9 -8.381 2.671 -2.721 312 2HG1 VAL 9 2HG1 VAL 9 -9.273 1.167 -2.953 313 3HG1 VAL 9 3HG1 VAL 9 -9.925 2.684 -3.575 314 1HG2 VAL 9 1HG2 VAL 9 -10.319 0.403 -0.910 315 2HG2 VAL 9 2HG2 VAL 9 -11.562 1.471 -0.258 316 3HG2 VAL 9 3HG2 VAL 9 -11.594 1.018 -1.963 317 H GLN 10 H GLN 10 -9.660 5.217 -0.429 318 HA GLN 10 HA GLN 10 -7.569 6.160 -2.051 319 1HB GLN 10 1HB GLN 10 -9.288 7.654 -0.061 320 2HB GLN 10 2HB GLN 10 -8.266 8.412 -1.275 321 1HG GLN 10 1HG GLN 10 -10.524 6.533 -1.913 322 2HG GLN 10 2HG GLN 10 -10.681 8.287 -1.862 323 1HE2 GLN 10 1HE2 GLN 10 -8.005 8.104 -4.645 324 2HE2 GLN 10 2HE2 GLN 10 -7.780 8.294 -2.941 325 H ALA 11 H ALA 11 -7.887 5.863 1.437 326 HA ALA 11 HA ALA 11 -5.577 7.352 2.117 327 1HB ALA 11 1HB ALA 11 -7.515 5.672 3.493 328 2HB ALA 11 2HB ALA 11 -5.886 5.521 4.151 329 3HB ALA 11 3HB ALA 11 -6.656 7.105 4.057 330 H LEU 12 H LEU 12 -6.177 3.909 1.584 331 HA LEU 12 HA LEU 12 -3.582 3.016 2.178 332 1HB LEU 12 1HB LEU 12 -5.762 1.859 0.463 333 2HB LEU 12 2HB LEU 12 -4.217 1.065 0.662 334 HG LEU 12 HG LEU 12 -5.852 1.801 3.066 335 1HD1 LEU 12 1HD1 LEU 12 -6.500 -0.176 1.028 336 2HD1 LEU 12 2HD1 LEU 12 -6.328 -0.870 2.641 337 3HD1 LEU 12 3HD1 LEU 12 -7.476 0.441 2.362 338 1HD2 LEU 12 1HD2 LEU 12 -3.543 0.049 2.395 339 2HD2 LEU 12 2HD2 LEU 12 -3.811 1.083 3.799 340 3HD2 LEU 12 3HD2 LEU 12 -4.637 -0.471 3.679 341 H LYS 13 H LYS 13 -5.101 3.880 -0.926 342 HA LYS 13 HA LYS 13 -2.884 3.350 -2.550 343 1HB LYS 13 1HB LYS 13 -5.346 4.973 -2.811 344 2HB LYS 13 2HB LYS 13 -4.030 5.386 -3.899 345 1HG LYS 13 1HG LYS 13 -5.549 3.814 -4.943 346 2HG LYS 13 2HG LYS 13 -3.958 3.085 -4.711 347 1HD LYS 13 1HD LYS 13 -4.804 1.962 -2.681 348 2HD LYS 13 2HD LYS 13 -6.397 2.660 -2.978 349 1HE LYS 13 1HE LYS 13 -4.910 0.761 -4.792 350 2HE LYS 13 2HE LYS 13 -6.278 0.353 -3.757 351 1HZ LYS 13 1HZ LYS 13 -7.250 2.407 -5.205 352 2HZ LYS 13 2HZ LYS 13 -6.236 1.647 -6.333 353 3HZ LYS 13 3HZ LYS 13 -7.479 0.765 -5.577 354 H ALA 14 H ALA 14 -3.719 6.254 -0.721 355 HA ALA 14 HA ALA 14 -1.667 7.895 -1.787 356 1HB ALA 14 1HB ALA 14 -3.754 8.384 -0.169 357 2HB ALA 14 2HB ALA 14 -2.466 8.310 1.035 358 3HB ALA 14 3HB ALA 14 -2.365 9.462 -0.296 359 H ARG 15 H ARG 15 -1.858 5.832 1.072 360 HA ARG 15 HA ARG 15 0.792 6.296 1.993 361 1HB ARG 15 1HB ARG 15 -0.833 5.471 3.529 362 2HB ARG 15 2HB ARG 15 -1.251 4.131 2.477 363 1HG ARG 15 1HG ARG 15 -0.020 3.168 4.195 364 2HG ARG 15 2HG ARG 15 1.121 3.300 2.859 365 1HD ARG 15 1HD ARG 15 2.225 5.130 3.841 366 2HD ARG 15 2HD ARG 15 0.919 5.400 4.997 367 HE ARG 15 HE ARG 15 3.126 3.625 5.292 368 1HH1 ARG 15 1HH1 ARG 15 -0.261 4.063 6.124 369 2HH1 ARG 15 2HH1 ARG 15 -0.214 2.925 7.436 370 1HH2 ARG 15 1HH2 ARG 15 3.176 2.114 7.034 371 2HH2 ARG 15 2HH2 ARG 15 1.729 1.842 7.963 372 H ASN 16 H ASN 16 -0.692 3.898 -0.088 373 HA ASN 16 HA ASN 16 1.509 2.176 -0.399 374 1HB ASN 16 1HB ASN 16 -1.054 2.675 -1.855 375 2HB ASN 16 2HB ASN 16 0.181 1.717 -2.656 376 1HD2 ASN 16 1HD2 ASN 16 -0.994 -1.114 -1.074 377 2HD2 ASN 16 2HD2 ASN 16 -0.551 -0.314 -2.538 378 H TYR 17 H TYR 17 0.397 4.984 -2.217 379 HA TYR 17 HA TYR 17 2.232 4.840 -4.331 380 1HB TYR 17 1HB TYR 17 0.136 6.348 -3.989 381 2HB TYR 17 2HB TYR 17 1.253 7.450 -3.198 382 HD1 TYR 17 HD1 TYR 17 3.480 7.899 -4.663 383 HD2 TYR 17 HD2 TYR 17 -0.292 6.694 -6.213 384 HE1 TYR 17 HE1 TYR 17 4.095 8.815 -6.858 385 HE2 TYR 17 HE2 TYR 17 0.316 7.606 -8.414 386 HH TYR 17 HH TYR 17 2.442 9.747 -8.987 387 H ALA 18 H ALA 18 2.402 6.538 -1.199 388 HA ALA 18 HA ALA 18 4.995 7.615 -1.654 389 1HB ALA 18 1HB ALA 18 3.089 8.145 0.156 390 2HB ALA 18 2HB ALA 18 4.153 7.134 1.135 391 3HB ALA 18 3HB ALA 18 4.780 8.594 0.369 392 H ALA 19 H ALA 19 3.808 4.623 -0.242 393 HA ALA 19 HA ALA 19 6.298 3.817 0.869 394 1HB ALA 19 1HB ALA 19 3.640 2.664 0.552 395 2HB ALA 19 2HB ALA 19 4.940 1.477 0.433 396 3HB ALA 19 3HB ALA 19 4.802 2.494 1.868 397 H LYS 20 H LYS 20 4.711 3.237 -2.241 398 HA LYS 20 HA LYS 20 6.534 1.344 -3.247 399 1HB LYS 20 1HB LYS 20 4.725 3.334 -4.599 400 2HB LYS 20 2HB LYS 20 5.750 2.238 -5.513 401 1HG LYS 20 1HG LYS 20 4.642 0.330 -4.547 402 2HG LYS 20 2HG LYS 20 3.668 1.386 -3.520 403 1HD LYS 20 1HD LYS 20 2.545 2.311 -5.400 404 2HD LYS 20 2HD LYS 20 3.661 1.531 -6.522 405 1HE LYS 20 1HE LYS 20 1.745 0.083 -4.684 406 2HE LYS 20 2HE LYS 20 1.477 0.373 -6.402 407 1HZ LYS 20 1HZ LYS 20 3.981 -0.827 -6.147 408 2HZ LYS 20 2HZ LYS 20 2.913 -1.725 -5.178 409 3HZ LYS 20 3HZ LYS 20 2.574 -1.488 -6.824 410 H GLN 21 H GLN 21 6.449 4.885 -3.552 411 HA GLN 21 HA GLN 21 8.837 5.015 -5.088 412 1HB GLN 21 1HB GLN 21 8.718 7.391 -4.802 413 2HB GLN 21 2HB GLN 21 7.082 6.795 -5.035 414 1HG GLN 21 1HG GLN 21 7.008 6.785 -2.438 415 2HG GLN 21 2HG GLN 21 8.363 7.903 -2.586 416 1HE2 GLN 21 1HE2 GLN 21 5.148 9.290 -4.625 417 2HE2 GLN 21 2HE2 GLN 21 5.873 7.756 -4.998 418 H LYS 22 H LYS 22 8.115 4.801 -1.715 419 HA LYS 22 HA LYS 22 10.622 5.650 -0.684 420 1HB LYS 22 1HB LYS 22 8.230 4.287 0.341 421 2HB LYS 22 2HB LYS 22 9.719 3.713 1.077 422 1HG LYS 22 1HG LYS 22 10.240 6.167 1.538 423 2HG LYS 22 2HG LYS 22 8.549 6.473 1.129 424 1HD LYS 22 1HD LYS 22 7.754 5.340 2.965 425 2HD LYS 22 2HD LYS 22 9.188 4.318 3.089 426 1HE LYS 22 1HE LYS 22 9.177 5.844 4.936 427 2HE LYS 22 2HE LYS 22 10.476 6.304 3.837 428 1HZ LYS 22 1HZ LYS 22 8.349 7.765 2.970 429 2HZ LYS 22 2HZ LYS 22 8.155 7.784 4.653 430 3HZ LYS 22 3HZ LYS 22 9.603 8.334 3.963 431 H VAL 23 H VAL 23 9.220 2.538 -1.576 432 HA VAL 23 HA VAL 23 11.329 0.830 -0.972 433 HB VAL 23 HB VAL 23 9.336 0.675 -3.252 434 1HG1 VAL 23 1HG1 VAL 23 11.435 -1.225 -2.331 435 2HG1 VAL 23 2HG1 VAL 23 9.912 -1.859 -2.953 436 3HG1 VAL 23 3HG1 VAL 23 10.917 -0.824 -3.968 437 1HG2 VAL 23 1HG2 VAL 23 8.556 0.681 -0.786 438 2HG2 VAL 23 2HG2 VAL 23 7.943 -0.573 -1.864 439 3HG2 VAL 23 3HG2 VAL 23 9.240 -0.944 -0.727 440 H GLN 24 H GLN 24 10.619 2.528 -4.010 441 HA GLN 24 HA GLN 24 12.872 1.626 -5.417 442 1HB GLN 24 1HB GLN 24 11.334 4.204 -5.768 443 2HB GLN 24 2HB GLN 24 12.430 3.499 -6.949 444 1HG GLN 24 1HG GLN 24 10.979 1.578 -7.193 445 2HG GLN 24 2HG GLN 24 9.903 2.208 -5.947 446 1HE2 GLN 24 1HE2 GLN 24 9.325 3.217 -9.724 447 2HE2 GLN 24 2HE2 GLN 24 10.294 1.887 -9.169 448 H ALA 25 H ALA 25 12.371 4.503 -3.412 449 HA ALA 25 HA ALA 25 14.879 5.695 -3.965 450 1HB ALA 25 1HB ALA 25 12.613 6.274 -2.339 451 2HB ALA 25 2HB ALA 25 14.068 6.430 -1.354 452 3HB ALA 25 3HB ALA 25 13.913 7.351 -2.849 453 H LEU 26 H LEU 26 13.770 3.653 -1.283 454 HA LEU 26 HA LEU 26 16.201 3.574 0.133 455 1HB LEU 26 1HB LEU 26 14.007 1.501 -0.027 456 2HB LEU 26 2HB LEU 26 15.277 1.533 1.178 457 HG LEU 26 HG LEU 26 13.192 3.689 0.850 458 1HD1 LEU 26 1HD1 LEU 26 13.024 1.106 2.044 459 2HD1 LEU 26 2HD1 LEU 26 12.945 2.342 3.301 460 3HD1 LEU 26 3HD1 LEU 26 11.806 2.380 1.955 461 1HD2 LEU 26 1HD2 LEU 26 15.679 3.730 2.099 462 2HD2 LEU 26 2HD2 LEU 26 14.351 4.868 2.336 463 3HD2 LEU 26 3HD2 LEU 26 14.515 3.470 3.399 464 H ARG 27 H ARG 27 14.878 1.541 -2.417 465 HA ARG 27 HA ARG 27 16.884 -0.440 -2.414 466 1HB ARG 27 1HB ARG 27 14.502 -0.302 -3.524 467 2HB ARG 27 2HB ARG 27 15.393 0.365 -4.880 468 1HG ARG 27 1HG ARG 27 16.319 -1.617 -5.431 469 2HG ARG 27 2HG ARG 27 16.429 -2.157 -3.751 470 1HD ARG 27 1HD ARG 27 14.129 -2.720 -3.685 471 2HD ARG 27 2HD ARG 27 13.809 -1.892 -5.203 472 HE ARG 27 HE ARG 27 15.594 -3.829 -5.887 473 1HH1 ARG 27 1HH1 ARG 27 12.574 -3.895 -4.114 474 2HH1 ARG 27 2HH1 ARG 27 12.072 -5.423 -4.764 475 1HH2 ARG 27 1HH2 ARG 27 14.956 -5.838 -6.736 476 2HH2 ARG 27 2HH2 ARG 27 13.452 -6.549 -6.229 477 H HIS 28 H HIS 28 16.520 2.613 -4.111 478 HA HIS 28 HA HIS 28 18.780 2.291 -5.814 479 1HB HIS 28 1HB HIS 28 16.827 3.818 -6.248 480 2HB HIS 28 2HB HIS 28 17.426 4.852 -4.958 481 HD1 HIS 28 HD1 HIS 28 18.896 3.380 -8.177 482 HD2 HIS 28 HD2 HIS 28 18.883 6.866 -5.903 483 HE1 HIS 28 HE1 HIS 28 20.321 5.060 -9.431 484 H LYS 29 H LYS 29 18.192 4.026 -2.779 485 HA LYS 29 HA LYS 29 20.783 5.146 -2.598 486 1HB LYS 29 1HB LYS 29 18.730 5.995 -1.438 487 2HB LYS 29 2HB LYS 29 18.847 4.625 -0.343 488 1HG LYS 29 1HG LYS 29 21.014 5.400 0.434 489 2HG LYS 29 2HG LYS 29 20.946 6.755 -0.696 490 1HD LYS 29 1HD LYS 29 19.029 6.244 1.577 491 2HD LYS 29 2HD LYS 29 20.318 7.449 1.564 492 1HE LYS 29 1HE LYS 29 19.216 8.491 -0.421 493 2HE LYS 29 2HE LYS 29 17.877 7.363 -0.205 494 1HZ LYS 29 1HZ LYS 29 17.511 8.279 2.002 495 2HZ LYS 29 2HZ LYS 29 18.793 9.369 1.786 496 3HZ LYS 29 3HZ LYS 29 17.401 9.492 0.823 497 H CYS 30 H CYS 30 19.317 2.250 -1.200 498 HA CYS 30 HA CYS 30 22.027 1.290 -0.603 499 1HB CYS 30 1HB CYS 30 19.681 1.275 1.291 500 2HB CYS 30 2HB CYS 30 21.121 0.293 1.530 501 H GLY 31 H GLY 31 18.651 0.143 -0.308 502 1HA GLY 31 1HA GLY 31 17.738 -1.574 -1.692 503 2HA GLY 31 2HA GLY 31 19.373 -2.120 -2.039 504 1HN NH2 32 1HN NH2 32 19.021 -4.225 -1.425 505 2HN NH2 32 2HN NH2 32 18.750 -4.695 0.219
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