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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | position | program | type |
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7492 |
1kls ![]() ![]() |
cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H LYS 1 1H LYS 1 -12.360 7.848 -3.080 2 2H LYS 1 2H LYS 1 -13.570 8.981 -3.447 3 3H LYS 1 3H LYS 1 -13.988 7.482 -2.776 4 HA LYS 1 HA LYS 1 -13.391 9.882 -1.478 5 1HB LYS 1 2HB LYS 1 -14.036 8.501 0.538 6 2HB LYS 1 1HB LYS 1 -15.169 8.370 -0.785 7 1HG LYS 1 2HG LYS 1 -13.912 6.186 -1.456 8 2HG LYS 1 1HG LYS 1 -13.116 6.316 0.105 9 1HD LYS 1 2HD LYS 1 -15.294 6.296 1.263 10 2HD LYS 1 1HD LYS 1 -16.123 6.208 -0.283 11 1HE LYS 1 2HE LYS 1 -15.961 3.953 0.682 12 2HE LYS 1 1HE LYS 1 -14.968 4.037 -0.763 13 1HZ LYS 1 1HZ LYS 1 -14.198 3.369 1.824 14 2HZ LYS 1 2HZ LYS 1 -13.412 4.821 1.428 15 3HZ LYS 1 3HZ LYS 1 -13.234 3.459 0.427 16 H THR 2 H THR 2 -11.768 6.713 -1.129 17 HA THR 2 HA THR 2 -9.263 8.143 -0.340 18 HB THR 2 HB THR 2 -10.339 7.174 1.739 19 HG1 THR 2 HG1 THR 2 -8.379 6.848 2.292 20 1HG2 THR 2 1HG2 THR 2 -11.402 5.088 0.637 21 2HG2 THR 2 2HG2 THR 2 -10.405 4.709 2.030 22 3HG2 THR 2 3HG2 THR 2 -9.779 4.457 0.411 23 H TYR 3 H TYR 3 -7.575 6.369 -0.216 24 HA TYR 3 HA TYR 3 -7.509 4.832 -2.801 25 1HB TYR 3 1HB TYR 3 -5.280 6.234 -1.246 26 2HB TYR 3 2HB TYR 3 -4.973 5.096 -2.555 27 HD1 TYR 3 HD1 TYR 3 -7.532 7.911 -2.385 28 HD2 TYR 3 HD2 TYR 3 -4.042 6.327 -4.252 29 HE1 TYR 3 HE1 TYR 3 -7.596 9.701 -4.012 30 HE2 TYR 3 HE2 TYR 3 -4.113 8.139 -5.886 31 HH TYR 3 HH TYR 3 -5.075 10.061 -6.474 32 H GLN 4 H GLN 4 -7.101 2.729 -2.603 33 HA GLN 4 HA GLN 4 -6.636 1.561 0.105 34 1HB GLN 4 1HB GLN 4 -8.823 1.041 -0.961 35 2HB GLN 4 2HB GLN 4 -7.998 0.444 -2.401 36 1HG GLN 4 2HG GLN 4 -8.829 -1.412 -1.093 37 2HG GLN 4 1HG GLN 4 -7.090 -1.467 -1.064 38 1HE2 GLN 4 2HE2 GLN 4 -9.730 -1.841 0.891 39 2HE2 GLN 4 1HE2 GLN 4 -9.038 -1.442 2.390 40 H CYS 5 H CYS 5 -5.596 -0.726 -0.152 41 HA CYS 5 HA CYS 5 -3.028 -0.323 -1.569 42 1HB CYS 5 1HB CYS 5 -3.049 -1.038 0.790 43 2HB CYS 5 2HB CYS 5 -3.974 -2.477 0.360 44 H GLN 6 H GLN 6 -2.108 -2.396 -2.556 45 HA GLN 6 HA GLN 6 -4.187 -3.698 -4.281 46 1HB GLN 6 1HB GLN 6 -2.628 -1.936 -5.292 47 2HB GLN 6 2HB GLN 6 -1.312 -3.058 -5.024 48 1HG GLN 6 2HG GLN 6 -2.421 -4.731 -6.510 49 2HG GLN 6 1HG GLN 6 -3.781 -3.635 -6.721 50 1HE2 GLN 6 1HE2 GLN 6 -0.992 -4.649 -8.206 51 2HE2 GLN 6 2HE2 GLN 6 -0.654 -3.273 -9.141 52 H TYR 7 H TYR 7 -2.585 -4.420 -1.712 53 HA TYR 7 HA TYR 7 -1.911 -7.198 -2.569 54 1HB TYR 7 1HB TYR 7 -0.363 -5.347 -0.740 55 2HB TYR 7 2HB TYR 7 -0.066 -7.080 -0.773 56 HD1 TYR 7 HD1 TYR 7 0.037 -8.017 -3.356 57 HD2 TYR 7 HD2 TYR 7 1.099 -4.077 -2.116 58 HE1 TYR 7 HE1 TYR 7 1.432 -7.766 -5.343 59 HE2 TYR 7 HE2 TYR 7 2.502 -3.839 -4.110 60 HH TYR 7 HH TYR 7 2.774 -6.445 -6.504 61 H CYS 8 H CYS 8 -2.702 -5.155 0.267 62 HA CYS 8 HA CYS 8 -4.047 -7.534 1.467 63 1HB CYS 8 1HB CYS 8 -3.583 -6.464 3.619 64 2HB CYS 8 2HB CYS 8 -2.104 -6.663 2.735 65 H GLU 9 H GLU 9 -4.784 -4.721 3.010 66 HA GLU 9 HA GLU 9 -6.838 -3.628 1.277 67 1HB GLU 9 1HB GLU 9 -8.786 -4.355 2.725 68 2HB GLU 9 2HB GLU 9 -8.016 -5.698 1.912 69 1HG GLU 9 2HG GLU 9 -6.721 -6.228 3.990 70 2HG GLU 9 1HG GLU 9 -7.468 -4.866 4.810 71 H LEU 10 H LEU 10 -4.689 -2.550 2.578 72 HA LEU 10 HA LEU 10 -5.842 -1.004 4.863 73 1HB LEU 10 1HB LEU 10 -3.742 -2.264 5.299 74 2HB LEU 10 2HB LEU 10 -2.936 -1.388 3.997 75 HG LEU 10 HG LEU 10 -4.212 0.170 6.279 76 1HD1 LEU 10 1HD1 LEU 10 -2.760 -1.578 7.336 77 2HD1 LEU 10 2HD1 LEU 10 -2.065 0.023 7.515 78 3HD1 LEU 10 3HD1 LEU 10 -1.421 -1.087 6.312 79 1HD2 LEU 10 1HD2 LEU 10 -2.364 1.756 5.756 80 2HD2 LEU 10 2HD2 LEU 10 -3.254 1.425 4.293 81 3HD2 LEU 10 3HD2 LEU 10 -1.713 0.639 4.571 82 H ARG 11 H ARG 11 -6.267 1.040 4.616 83 HA ARG 11 HA ARG 11 -5.422 2.437 2.109 84 1HB ARG 11 1HB ARG 11 -7.523 3.777 2.361 85 2HB ARG 11 2HB ARG 11 -7.859 2.076 2.184 86 1HG ARG 11 2HG ARG 11 -9.322 2.739 3.905 87 2HG ARG 11 1HG ARG 11 -8.001 2.029 4.802 88 1HD ARG 11 2HD ARG 11 -8.629 4.087 5.902 89 2HD ARG 11 1HD ARG 11 -7.082 4.411 5.167 90 HE ARG 11 HE ARG 11 -8.472 5.486 3.253 91 1HH1 ARG 11 1HH2 ARG 11 -11.127 4.892 4.373 92 2HH1 ARG 11 2HH2 ARG 11 -11.509 6.354 5.217 93 1HH2 ARG 11 2HH1 ARG 11 -8.172 7.424 5.203 94 2HH2 ARG 11 1HH1 ARG 11 -9.774 7.853 5.722 95 H SER 12 H SER 12 -5.413 4.750 2.344 96 HA SER 12 HA SER 12 -4.363 5.710 4.993 97 1HB SER 12 2HB SER 12 -2.427 5.261 3.441 98 2HB SER 12 1HB SER 12 -3.151 6.289 2.199 99 HG SER 12 HG SER 12 -2.370 7.914 3.237 100 H ALA 13 H ALA 13 -4.615 7.304 1.920 101 HA ALA 13 HA ALA 13 -7.199 8.532 2.278 102 1HB ALA 13 1HB ALA 13 -6.336 10.877 2.499 103 2HB ALA 13 2HB ALA 13 -4.682 10.286 2.577 104 3HB ALA 13 3HB ALA 13 -5.806 9.933 3.877 105 H ASP 14 H ASP 14 -4.032 9.387 0.990 106 HA ASP 14 HA ASP 14 -4.937 8.821 -1.779 107 1HB ASP 14 1HB ASP 14 -3.545 11.341 -0.804 108 2HB ASP 14 2HB ASP 14 -3.660 10.904 -2.498 109 H SER 15 H SER 15 -3.225 8.628 -3.292 110 HA SER 15 HA SER 15 -1.373 6.681 -2.906 111 1HB SER 15 2HB SER 15 -0.058 7.767 -4.841 112 2HB SER 15 1HB SER 15 -1.790 7.627 -5.148 113 HG SER 15 HG SER 15 -0.288 9.834 -4.924 114 H SER 16 H SER 16 -0.693 10.053 -2.630 115 HA SER 16 HA SER 16 1.692 10.743 -2.062 116 1HB SER 16 2HB SER 16 0.895 12.131 -0.067 117 2HB SER 16 1HB SER 16 -0.200 12.183 -1.459 118 HG SER 16 HG SER 16 -1.627 11.199 -0.313 119 H ASN 17 H ASN 17 0.083 8.919 0.469 120 HA ASN 17 HA ASN 17 2.682 8.415 1.842 121 1HB ASN 17 1HB ASN 17 1.027 9.518 3.249 122 2HB ASN 17 2HB ASN 17 -0.205 8.352 2.804 123 1HD2 ASN 17 1HD2 ASN 17 -0.574 6.958 4.472 124 2HD2 ASN 17 2HD2 ASN 17 0.599 6.316 5.517 125 H LEU 18 H LEU 18 -0.295 6.862 0.807 126 HA LEU 18 HA LEU 18 0.023 4.237 1.508 127 1HB LEU 18 1HB LEU 18 -1.759 5.549 0.036 128 2HB LEU 18 2HB LEU 18 -0.844 4.916 -1.327 129 HG LEU 18 HG LEU 18 -1.792 3.049 0.889 130 1HD1 LEU 18 1HD1 LEU 18 -3.383 3.902 -1.577 131 2HD1 LEU 18 2HD1 LEU 18 -3.777 4.354 0.075 132 3HD1 LEU 18 3HD1 LEU 18 -3.858 2.675 -0.412 133 1HD2 LEU 18 1HD2 LEU 18 -1.770 1.401 -0.945 134 2HD2 LEU 18 2HD2 LEU 18 -0.203 2.165 -0.828 135 3HD2 LEU 18 3HD2 LEU 18 -1.314 2.646 -2.096 136 H LYS 19 H LYS 19 1.591 5.720 -1.283 137 HA LYS 19 HA LYS 19 2.827 3.574 -2.533 138 1HB LYS 19 1HB LYS 19 4.082 6.277 -1.870 139 2HB LYS 19 2HB LYS 19 4.751 5.172 -3.047 140 1HG LYS 19 2HG LYS 19 2.027 6.540 -3.174 141 2HG LYS 19 1HG LYS 19 3.404 6.922 -4.165 142 1HD LYS 19 2HD LYS 19 1.793 4.326 -4.243 143 2HD LYS 19 1HD LYS 19 1.804 5.592 -5.447 144 1HE LYS 19 2HE LYS 19 4.227 3.884 -4.732 145 2HE LYS 19 1HE LYS 19 3.231 3.710 -6.165 146 1HZ LYS 19 1HZ LYS 19 4.432 5.233 -7.156 147 2HZ LYS 19 2HZ LYS 19 5.388 5.430 -5.765 148 3HZ LYS 19 3HZ LYS 19 4.001 6.383 -5.985 149 H THR 20 H THR 20 4.081 5.275 0.274 150 HA THR 20 HA THR 20 6.431 3.762 0.717 151 HB THR 20 HB THR 20 4.642 5.140 2.817 152 HG1 THR 20 HG1 THR 20 5.346 6.825 1.800 153 1HG2 THR 20 1HG2 THR 20 6.545 3.685 3.772 154 2HG2 THR 20 2HG2 THR 20 6.790 5.400 4.039 155 3HG2 THR 20 3HG2 THR 20 7.663 4.579 2.755 156 H HIS 21 H HIS 21 3.258 3.402 2.268 157 HA HIS 21 HA HIS 21 3.584 1.203 3.881 158 1HB HIS 21 1HB HIS 21 1.340 2.108 3.707 159 2HB HIS 21 2HB HIS 21 1.251 1.821 1.984 160 HD1 HIS 21 HD1 HIS 21 1.300 -0.249 5.138 161 HD2 HIS 21 HD2 HIS 21 0.208 -0.556 1.216 162 HE1 HIS 21 HE1 HIS 21 0.150 -2.422 4.905 163 H ILE 22 H ILE 22 2.687 0.918 0.516 164 HA ILE 22 HA ILE 22 2.942 -1.805 0.068 165 HB ILE 22 HB ILE 22 3.668 0.451 -1.870 166 1HG1 ILE 22 2HG1 ILE 22 1.007 -1.013 -1.491 167 2HG1 ILE 22 1HG1 ILE 22 1.347 0.554 -0.786 168 1HG2 ILE 22 1HG2 ILE 22 2.839 -2.444 -2.396 169 2HG2 ILE 22 2HG2 ILE 22 4.447 -1.797 -2.656 170 3HG2 ILE 22 3HG2 ILE 22 3.118 -1.237 -3.641 171 1HD1 ILE 22 1HD ILE 22 1.386 -0.024 -3.775 172 2HD1 ILE 22 2HD ILE 22 1.693 1.532 -3.024 173 3HD1 ILE 22 3HD ILE 22 0.105 0.795 -2.911 174 H LYS 23 H LYS 23 5.506 0.416 -0.941 175 HA LYS 23 HA LYS 23 7.522 -1.320 -1.534 176 1HB LYS 23 1HB LYS 23 7.697 1.348 -0.126 177 2HB LYS 23 2HB LYS 23 9.130 0.503 -0.683 178 1HG LYS 23 2HG LYS 23 8.040 0.392 -3.004 179 2HG LYS 23 1HG LYS 23 6.802 1.477 -2.404 180 1HD LYS 23 2HD LYS 23 9.794 2.066 -2.395 181 2HD LYS 23 1HD LYS 23 8.689 2.648 -3.618 182 1HE LYS 23 2HE LYS 23 8.523 3.333 -0.640 183 2HE LYS 23 1HE LYS 23 9.148 4.383 -1.899 184 1HZ LYS 23 1HZ LYS 23 7.124 5.076 -2.290 185 2HZ LYS 23 2HZ LYS 23 6.501 4.038 -1.102 186 3HZ LYS 23 3HZ LYS 23 6.630 3.506 -2.706 187 H THR 24 H THR 24 6.763 -0.397 1.776 188 HA THR 24 HA THR 24 8.981 -2.050 2.768 189 HB THR 24 HB THR 24 8.354 -1.041 5.038 190 HG1 THR 24 HG1 THR 24 6.113 -0.588 3.597 191 1HG2 THR 24 1HG2 THR 24 9.866 0.295 3.447 192 2HG2 THR 24 2HG2 THR 24 8.852 1.315 4.454 193 3HG2 THR 24 3HG2 THR 24 8.427 1.040 2.774 194 H LYS 25 H LYS 25 5.510 -2.285 2.991 195 HA LYS 25 HA LYS 25 5.782 -4.713 4.689 196 1HB LYS 25 1HB LYS 25 3.434 -2.953 3.931 197 2HB LYS 25 2HB LYS 25 3.165 -4.550 4.612 198 1HG LYS 25 2HG LYS 25 3.148 -2.885 6.412 199 2HG LYS 25 1HG LYS 25 4.523 -3.947 6.607 200 1HD LYS 25 2HD LYS 25 6.013 -2.250 5.602 201 2HD LYS 25 1HD LYS 25 4.642 -1.181 5.332 202 1HE LYS 25 2HE LYS 25 4.345 -1.015 7.793 203 2HE LYS 25 1HE LYS 25 5.664 -2.161 8.040 204 1HZ LYS 25 1HZ LYS 25 6.513 -0.161 6.296 205 2HZ LYS 25 2HZ LYS 25 7.098 -0.517 7.858 206 3HZ LYS 25 3HZ LYS 25 5.830 0.601 7.653 207 H HIS 26 H HIS 26 5.391 -4.030 1.376 208 HA HIS 26 HA HIS 26 4.567 -6.856 0.852 209 1HB HIS 26 1HB HIS 26 3.929 -4.353 -0.783 210 2HB HIS 26 2HB HIS 26 3.529 -5.997 -1.248 211 HD1 HIS 26 HD1 HIS 26 2.367 -7.165 1.186 212 HD2 HIS 26 HD2 HIS 26 1.591 -3.265 0.250 213 HE1 HIS 26 HE1 HIS 26 0.286 -6.567 2.378 214 H SER 27 H SER 27 6.565 -4.170 0.009 215 HA SER 27 HA SER 27 8.393 -3.917 -1.435 216 1HB SER 27 2HB SER 27 10.230 -5.551 -0.819 217 2HB SER 27 1HB SER 27 9.366 -4.970 0.604 218 HG SER 27 HG SER 27 9.527 -7.490 -0.338 219 H LYS 28 H LYS 28 7.062 -4.165 -3.212 220 HA LYS 28 HA LYS 28 6.115 -5.428 -5.075 221 1HB LYS 28 1HB LYS 28 8.979 -4.694 -5.809 222 2HB LYS 28 2HB LYS 28 7.563 -4.694 -6.850 223 1HG LYS 28 2HG LYS 28 8.074 -2.848 -4.479 224 2HG LYS 28 1HG LYS 28 8.255 -2.438 -6.164 225 1HD LYS 28 2HD LYS 28 5.826 -2.743 -6.545 226 2HD LYS 28 1HD LYS 28 5.605 -3.250 -4.878 227 1HE LYS 28 2HE LYS 28 5.037 -0.848 -5.136 228 2HE LYS 28 1HE LYS 28 6.432 -1.031 -4.084 229 1HZ LYS 28 1HZ LYS 28 7.335 -0.837 -6.729 230 2HZ LYS 28 2HZ LYS 28 7.592 0.228 -5.433 231 3HZ LYS 28 3HZ LYS 28 6.240 0.427 -6.442 232 H GLU 29 H GLU 29 9.399 -6.354 -5.620 233 HA GLU 29 HA GLU 29 8.710 -9.252 -5.491 234 1HB GLU 29 1HB GLU 29 8.445 -8.481 -7.845 235 2HB GLU 29 2HB GLU 29 10.045 -7.775 -7.826 236 1HG GLU 29 2HG GLU 29 9.848 -10.041 -8.993 237 2HG GLU 29 1HG GLU 29 11.097 -9.983 -7.781 238 H LYS 30 H LYS 30 9.937 -7.936 -3.532 239 HA LYS 30 HA LYS 30 12.802 -8.794 -3.670 240 1HB LYS 30 1HB LYS 30 11.609 -6.557 -1.979 241 2HB LYS 30 2HB LYS 30 13.313 -6.986 -2.082 242 1HG LYS 30 2HG LYS 30 13.359 -6.255 -4.446 243 2HG LYS 30 1HG LYS 30 11.639 -5.900 -4.385 244 1HD LYS 30 2HD LYS 30 12.012 -4.272 -2.547 245 2HD LYS 30 1HD LYS 30 13.735 -4.593 -2.587 246 1HE LYS 30 2HE LYS 30 12.139 -3.467 -4.930 247 2HE LYS 30 1HE LYS 30 13.123 -2.515 -3.827 248 1HZ LYS 30 1HZ LYS 30 13.925 -3.904 -6.101 249 2HZ LYS 30 2HZ LYS 30 14.672 -4.634 -4.762 250 3HZ LYS 30 3HZ LYS 30 14.870 -2.972 -5.040 Start of MODEL 2 1 1H LYS 1 1H LYS 1 -12.122 12.433 -2.701 2 2H LYS 1 2H LYS 1 -10.697 12.696 -3.592 3 3H LYS 1 3H LYS 1 -10.606 12.206 -1.972 4 HA LYS 1 HA LYS 1 -12.184 10.334 -3.300 5 1HB LYS 1 2HB LYS 1 -10.913 11.405 -5.298 6 2HB LYS 1 1HB LYS 1 -9.458 10.696 -4.633 7 1HG LYS 1 2HG LYS 1 -10.511 8.414 -4.786 8 2HG LYS 1 1HG LYS 1 -11.948 9.141 -5.475 9 1HD LYS 1 2HD LYS 1 -9.145 9.216 -6.689 10 2HD LYS 1 1HD LYS 1 -10.453 8.179 -7.219 11 1HE LYS 1 2HE LYS 1 -11.815 10.176 -7.847 12 2HE LYS 1 1HE LYS 1 -10.496 11.229 -7.352 13 1HZ LYS 1 1HZ LYS 1 -9.451 9.307 -9.074 14 2HZ LYS 1 2HZ LYS 1 -9.595 10.983 -9.307 15 3HZ LYS 1 3HZ LYS 1 -10.851 9.950 -9.791 16 H THR 2 H THR 2 -11.026 8.154 -3.040 17 HA THR 2 HA THR 2 -9.112 8.265 -0.728 18 HB THR 2 HB THR 2 -11.190 6.064 -1.230 19 HG1 THR 2 HG1 THR 2 -11.394 8.624 -0.285 20 1HG2 THR 2 1HG2 THR 2 -10.857 5.639 1.190 21 2HG2 THR 2 2HG2 THR 2 -9.727 6.979 1.307 22 3HG2 THR 2 3HG2 THR 2 -9.293 5.531 0.414 23 H TYR 3 H TYR 3 -7.835 6.351 -0.499 24 HA TYR 3 HA TYR 3 -7.096 4.970 -3.037 25 1HB TYR 3 1HB TYR 3 -5.143 6.148 -0.991 26 2HB TYR 3 2HB TYR 3 -4.685 5.239 -2.424 27 HD1 TYR 3 HD1 TYR 3 -6.558 8.344 -1.404 28 HD2 TYR 3 HD2 TYR 3 -4.243 6.407 -4.416 29 HE1 TYR 3 HE1 TYR 3 -6.508 10.417 -2.706 30 HE2 TYR 3 HE2 TYR 3 -4.199 8.488 -5.708 31 HH TYR 3 HH TYR 3 -4.929 10.553 -5.881 32 H GLN 4 H GLN 4 -6.405 2.819 -2.722 33 HA GLN 4 HA GLN 4 -6.305 1.809 0.090 34 1HB GLN 4 1HB GLN 4 -8.638 1.516 -1.040 35 2HB GLN 4 2HB GLN 4 -7.856 0.355 -2.102 36 1HG GLN 4 2HG GLN 4 -7.171 -0.985 -0.096 37 2HG GLN 4 1HG GLN 4 -7.951 0.194 0.949 38 1HE2 GLN 4 2HE2 GLN 4 -8.444 -2.792 -0.216 39 2HE2 GLN 4 1HE2 GLN 4 -10.135 -2.793 -0.371 40 H CYS 5 H CYS 5 -5.371 -0.401 0.139 41 HA CYS 5 HA CYS 5 -2.996 -0.540 -1.585 42 1HB CYS 5 1HB CYS 5 -2.799 -1.034 0.804 43 2HB CYS 5 2HB CYS 5 -3.982 -2.336 0.656 44 H GLN 6 H GLN 6 -2.381 -2.531 -2.703 45 HA GLN 6 HA GLN 6 -4.757 -4.025 -3.776 46 1HB GLN 6 1HB GLN 6 -2.195 -3.641 -5.366 47 2HB GLN 6 2HB GLN 6 -3.789 -4.038 -5.948 48 1HG GLN 6 2HG GLN 6 -3.508 -1.796 -6.619 49 2HG GLN 6 1HG GLN 6 -4.478 -1.637 -5.163 50 1HE2 GLN 6 1HE2 GLN 6 -3.641 0.075 -3.853 51 2HE2 GLN 6 2HE2 GLN 6 -1.994 0.430 -3.710 52 H TYR 7 H TYR 7 -2.992 -4.635 -1.505 53 HA TYR 7 HA TYR 7 -2.043 -7.322 -2.406 54 1HB TYR 7 1HB TYR 7 -0.603 -5.408 -0.530 55 2HB TYR 7 2HB TYR 7 -0.078 -7.055 -0.861 56 HD1 TYR 7 HD1 TYR 7 0.035 -7.599 -3.529 57 HD2 TYR 7 HD2 TYR 7 0.408 -3.715 -1.816 58 HE1 TYR 7 HE1 TYR 7 1.190 -6.827 -5.535 59 HE2 TYR 7 HE2 TYR 7 1.569 -2.952 -3.834 60 HH TYR 7 HH TYR 7 1.947 -5.025 -6.653 61 H CYS 8 H CYS 8 -2.630 -5.376 0.518 62 HA CYS 8 HA CYS 8 -3.837 -7.781 1.805 63 1HB CYS 8 1HB CYS 8 -3.165 -6.704 3.917 64 2HB CYS 8 2HB CYS 8 -1.795 -6.955 2.875 65 H GLU 9 H GLU 9 -4.405 -4.936 3.452 66 HA GLU 9 HA GLU 9 -6.751 -4.049 1.948 67 1HB GLU 9 1HB GLU 9 -8.322 -4.643 3.944 68 2HB GLU 9 2HB GLU 9 -7.794 -5.964 2.938 69 1HG GLU 9 2HG GLU 9 -7.631 -6.594 5.315 70 2HG GLU 9 1HG GLU 9 -6.037 -6.572 4.592 71 H LEU 10 H LEU 10 -4.505 -2.589 2.714 72 HA LEU 10 HA LEU 10 -5.333 -1.022 5.105 73 1HB LEU 10 1HB LEU 10 -2.941 -1.584 4.793 74 2HB LEU 10 2HB LEU 10 -2.920 -0.745 3.247 75 HG LEU 10 HG LEU 10 -3.889 0.830 5.642 76 1HD1 LEU 10 1HD1 LEU 10 -1.551 1.351 6.307 77 2HD1 LEU 10 2HD1 LEU 10 -0.948 0.208 5.120 78 3HD1 LEU 10 3HD1 LEU 10 -1.868 -0.364 6.499 79 1HD2 LEU 10 1HD2 LEU 10 -2.653 2.647 4.467 80 2HD2 LEU 10 2HD2 LEU 10 -3.733 1.869 3.328 81 3HD2 LEU 10 3HD2 LEU 10 -2.029 1.488 3.300 82 H ARG 11 H ARG 11 -5.922 1.124 4.961 83 HA ARG 11 HA ARG 11 -6.715 2.136 2.259 84 1HB ARG 11 1HB ARG 11 -8.794 2.921 3.266 85 2HB ARG 11 2HB ARG 11 -8.595 1.220 3.622 86 1HG ARG 11 2HG ARG 11 -7.327 2.351 5.819 87 2HG ARG 11 1HG ARG 11 -8.531 3.573 5.470 88 1HD ARG 11 2HD ARG 11 -9.522 2.034 7.031 89 2HD ARG 11 1HD ARG 11 -10.265 1.680 5.482 90 HE ARG 11 HE ARG 11 -8.714 -0.245 5.241 91 1HH1 ARG 11 1HH1 ARG 11 -9.339 1.006 8.429 92 2HH1 ARG 11 2HH1 ARG 11 -8.600 -0.351 9.198 93 1HH2 ARG 11 2HH2 ARG 11 -7.634 -1.872 6.236 94 2HH2 ARG 11 1HH2 ARG 11 -7.622 -1.976 7.961 95 H SER 12 H SER 12 -6.431 4.256 1.849 96 HA SER 12 HA SER 12 -5.361 6.094 3.906 97 1HB SER 12 2HB SER 12 -3.366 5.093 2.748 98 2HB SER 12 1HB SER 12 -4.041 5.590 1.186 99 HG SER 12 HG SER 12 -2.852 7.102 3.144 100 H ALA 13 H ALA 13 -5.259 8.330 3.003 101 HA ALA 13 HA ALA 13 -7.520 8.867 1.103 102 1HB ALA 13 1HB ALA 13 -7.927 10.918 2.431 103 2HB ALA 13 2HB ALA 13 -6.599 10.494 3.509 104 3HB ALA 13 3HB ALA 13 -8.039 9.492 3.452 105 H ASP 14 H ASP 14 -4.306 8.805 1.372 106 HA ASP 14 HA ASP 14 -3.884 11.142 -0.439 107 1HB ASP 14 1HB ASP 14 -1.849 10.032 1.531 108 2HB ASP 14 2HB ASP 14 -1.739 11.534 0.636 109 H SER 15 H SER 15 -1.469 10.733 -1.278 110 HA SER 15 HA SER 15 -1.530 8.102 -2.691 111 1HB SER 15 2HB SER 15 -0.198 9.325 -4.468 112 2HB SER 15 1HB SER 15 -1.714 10.169 -4.131 113 HG SER 15 HG SER 15 -0.616 11.774 -3.430 114 H SER 16 H SER 16 0.607 10.538 -1.246 115 HA SER 16 HA SER 16 3.072 9.333 -1.191 116 1HB SER 16 2HB SER 16 3.351 10.595 1.078 117 2HB SER 16 1HB SER 16 2.728 11.575 -0.253 118 HG SER 16 HG SER 16 0.951 11.773 0.807 119 H ASN 17 H ASN 17 0.794 9.027 1.428 120 HA ASN 17 HA ASN 17 1.922 7.113 3.066 121 1HB ASN 17 1HB ASN 17 -1.014 7.439 2.336 122 2HB ASN 17 2HB ASN 17 -0.459 6.573 3.763 123 1HD2 ASN 17 1HD2 ASN 17 -0.277 7.854 5.639 124 2HD2 ASN 17 2HD2 ASN 17 -0.166 9.547 5.633 125 H LEU 18 H LEU 18 -0.186 6.478 0.315 126 HA LEU 18 HA LEU 18 -0.101 3.636 0.524 127 1HB LEU 18 1HB LEU 18 -1.816 5.034 -0.776 128 2HB LEU 18 2HB LEU 18 -0.568 5.438 -1.949 129 HG LEU 18 HG LEU 18 -2.210 3.710 -2.692 130 1HD1 LEU 18 1HD1 LEU 18 0.703 2.838 -2.692 131 2HD1 LEU 18 2HD1 LEU 18 -0.091 3.874 -3.851 132 3HD1 LEU 18 3HD1 LEU 18 -0.548 2.188 -3.716 133 1HD2 LEU 18 1HD2 LEU 18 -1.993 1.402 -1.859 134 2HD2 LEU 18 2HD2 LEU 18 -2.542 2.493 -0.604 135 3HD2 LEU 18 3HD2 LEU 18 -0.882 1.928 -0.607 136 H LYS 19 H LYS 19 1.639 5.711 -1.770 137 HA LYS 19 HA LYS 19 3.271 3.882 -3.022 138 1HB LYS 19 1HB LYS 19 3.700 6.732 -2.146 139 2HB LYS 19 2HB LYS 19 5.133 5.865 -2.655 140 1HG LYS 19 2HG LYS 19 4.197 7.024 -4.559 141 2HG LYS 19 1HG LYS 19 4.001 5.300 -4.806 142 1HD LYS 19 2HD LYS 19 1.610 5.499 -4.021 143 2HD LYS 19 1HD LYS 19 1.848 7.233 -3.861 144 1HE LYS 19 2HE LYS 19 2.441 7.369 -6.288 145 2HE LYS 19 1HE LYS 19 2.124 5.648 -6.443 146 1HZ LYS 19 1HZ LYS 19 -0.073 6.832 -5.190 147 2HZ LYS 19 2HZ LYS 19 0.009 6.088 -6.716 148 3HZ LYS 19 3HZ LYS 19 0.320 7.748 -6.568 149 H THR 20 H THR 20 4.082 5.397 0.074 150 HA THR 20 HA THR 20 6.432 3.824 0.533 151 HB THR 20 HB THR 20 6.210 4.624 2.958 152 HG1 THR 20 HG1 THR 20 3.665 4.863 2.092 153 1HG2 THR 20 1HG2 THR 20 6.256 7.052 2.488 154 2HG2 THR 20 2HG2 THR 20 5.472 6.810 0.932 155 3HG2 THR 20 3HG2 THR 20 7.113 6.235 1.192 156 H HIS 21 H HIS 21 3.087 3.380 1.884 157 HA HIS 21 HA HIS 21 3.390 1.242 3.501 158 1HB HIS 21 1HB HIS 21 1.170 2.127 3.069 159 2HB HIS 21 2HB HIS 21 1.228 1.665 1.382 160 HD1 HIS 21 HD1 HIS 21 1.360 -0.106 4.714 161 HD2 HIS 21 HD2 HIS 21 0.184 -0.833 0.874 162 HE1 HIS 21 HE1 HIS 21 0.334 -2.360 4.709 163 H ILE 22 H ILE 22 2.912 0.863 0.044 164 HA ILE 22 HA ILE 22 3.289 -1.945 -0.101 165 HB ILE 22 HB ILE 22 3.686 0.247 -2.182 166 1HG1 ILE 22 2HG1 ILE 22 1.627 -0.880 -3.228 167 2HG1 ILE 22 1HG1 ILE 22 1.491 -1.817 -1.753 168 1HG2 ILE 22 1HG2 ILE 22 3.802 -1.507 -3.939 169 2HG2 ILE 22 2HG2 ILE 22 3.828 -2.760 -2.705 170 3HG2 ILE 22 3HG2 ILE 22 5.169 -1.636 -2.856 171 1HD1 ILE 22 1HD ILE 22 1.450 1.181 -1.931 172 2HD1 ILE 22 2HD ILE 22 1.210 0.269 -0.457 173 3HD1 ILE 22 3HD ILE 22 0.033 0.160 -1.747 174 H LYS 23 H LYS 23 5.669 0.507 -1.096 175 HA LYS 23 HA LYS 23 7.835 -1.079 -1.582 176 1HB LYS 23 1HB LYS 23 7.768 1.397 -1.820 177 2HB LYS 23 2HB LYS 23 7.982 1.575 -0.084 178 1HG LYS 23 2HG LYS 23 10.170 0.609 -0.141 179 2HG LYS 23 1HG LYS 23 9.901 -0.134 -1.709 180 1HD LYS 23 2HD LYS 23 9.838 2.152 -2.746 181 2HD LYS 23 1HD LYS 23 10.186 2.844 -1.168 182 1HE LYS 23 2HE LYS 23 12.333 1.686 -1.057 183 2HE LYS 23 1HE LYS 23 11.985 0.775 -2.520 184 1HZ LYS 23 1HZ LYS 23 11.691 3.499 -3.076 185 2HZ LYS 23 2HZ LYS 23 12.827 2.402 -3.698 186 3HZ LYS 23 3HZ LYS 23 13.177 3.275 -2.285 187 H THR 24 H THR 24 6.723 -0.157 1.604 188 HA THR 24 HA THR 24 8.961 -1.414 2.956 189 HB THR 24 HB THR 24 6.429 -0.140 4.092 190 HG1 THR 24 HG1 THR 24 8.662 0.733 2.894 191 1HG2 THR 24 1HG2 THR 24 9.157 -0.711 5.403 192 2HG2 THR 24 2HG2 THR 24 7.704 -1.626 5.773 193 3HG2 THR 24 3HG2 THR 24 7.788 0.078 6.169 194 H LYS 25 H LYS 25 5.542 -2.103 3.212 195 HA LYS 25 HA LYS 25 6.161 -4.636 4.573 196 1HB LYS 25 1HB LYS 25 3.571 -3.204 3.963 197 2HB LYS 25 2HB LYS 25 3.599 -4.790 4.719 198 1HG LYS 25 2HG LYS 25 5.119 -3.847 6.497 199 2HG LYS 25 1HG LYS 25 4.922 -2.263 5.765 200 1HD LYS 25 2HD LYS 25 2.518 -2.272 6.187 201 2HD LYS 25 1HD LYS 25 2.560 -3.947 6.714 202 1HE LYS 25 2HE LYS 25 4.016 -1.677 8.134 203 2HE LYS 25 1HE LYS 25 2.482 -2.367 8.646 204 1HZ LYS 25 1HZ LYS 25 3.568 -3.946 9.686 205 2HZ LYS 25 2HZ LYS 25 5.057 -3.293 9.188 206 3HZ LYS 25 3HZ LYS 25 4.277 -4.462 8.235 207 H HIS 26 H HIS 26 5.819 -3.935 1.319 208 HA HIS 26 HA HIS 26 5.002 -6.776 0.806 209 1HB HIS 26 1HB HIS 26 4.264 -4.304 -0.812 210 2HB HIS 26 2HB HIS 26 3.935 -5.958 -1.307 211 HD1 HIS 26 HD1 HIS 26 2.778 -7.164 1.138 212 HD2 HIS 26 HD2 HIS 26 1.851 -3.321 0.115 213 HE1 HIS 26 HE1 HIS 26 0.635 -6.642 2.253 214 H SER 27 H SER 27 7.012 -4.110 -0.220 215 HA SER 27 HA SER 27 8.462 -5.952 -2.076 216 1HB SER 27 2HB SER 27 8.448 -2.929 -2.070 217 2HB SER 27 1HB SER 27 9.215 -3.969 -3.275 218 HG SER 27 HG SER 27 7.330 -4.155 -4.135 219 H LYS 28 H LYS 28 9.173 -4.218 0.871 220 HA LYS 28 HA LYS 28 12.076 -4.706 0.346 221 1HB LYS 28 1HB LYS 28 11.448 -2.348 0.628 222 2HB LYS 28 2HB LYS 28 10.867 -2.703 2.254 223 1HG LYS 28 2HG LYS 28 13.186 -3.473 2.861 224 2HG LYS 28 1HG LYS 28 13.720 -3.099 1.233 225 1HD LYS 28 2HD LYS 28 13.077 -0.693 1.602 226 2HD LYS 28 1HD LYS 28 12.582 -1.103 3.233 227 1HE LYS 28 2HE LYS 28 15.407 -1.497 2.145 228 2HE LYS 28 1HE LYS 28 14.902 -0.167 3.177 229 1HZ LYS 28 1HZ LYS 28 15.718 -2.723 3.921 230 2HZ LYS 28 2HZ LYS 28 14.092 -2.557 4.367 231 3HZ LYS 28 3HZ LYS 28 15.241 -1.438 4.920 232 H GLU 29 H GLU 29 9.831 -4.722 3.022 233 HA GLU 29 HA GLU 29 11.712 -6.273 4.665 234 1HB GLU 29 1HB GLU 29 10.277 -4.453 5.594 235 2HB GLU 29 2HB GLU 29 8.845 -5.393 5.234 236 1HG GLU 29 2HG GLU 29 9.653 -7.200 6.780 237 2HG GLU 29 1HG GLU 29 11.104 -6.261 7.099 238 H LYS 30 H LYS 30 11.784 -7.848 3.093 239 HA LYS 30 HA LYS 30 9.623 -9.919 3.170 240 1HB LYS 30 1HB LYS 30 11.801 -9.370 1.108 241 2HB LYS 30 2HB LYS 30 10.661 -10.717 1.029 242 1HG LYS 30 2HG LYS 30 8.774 -9.182 0.799 243 2HG LYS 30 1HG LYS 30 9.792 -7.796 1.126 244 1HD LYS 30 2HD LYS 30 9.313 -7.962 -1.284 245 2HD LYS 30 1HD LYS 30 11.025 -8.114 -0.973 246 1HE LYS 30 2HE LYS 30 9.245 -10.555 -1.307 247 2HE LYS 30 1HE LYS 30 9.999 -9.758 -2.677 248 1HZ LYS 30 1HZ LYS 30 11.835 -10.856 -2.259 249 2HZ LYS 30 2HZ LYS 30 11.121 -11.609 -0.917 250 3HZ LYS 30 3HZ LYS 30 11.955 -10.142 -0.725 Start of MODEL 3 1 1H LYS 1 1H LYS 1 -13.068 6.061 -5.229 2 2H LYS 1 2H LYS 1 -11.465 6.636 -5.233 3 3H LYS 1 3H LYS 1 -12.608 7.299 -6.298 4 HA LYS 1 HA LYS 1 -13.132 8.828 -4.822 5 1HB LYS 1 2HB LYS 1 -14.776 7.011 -4.074 6 2HB LYS 1 1HB LYS 1 -13.625 6.546 -2.840 7 1HG LYS 1 2HG LYS 1 -13.722 8.970 -1.992 8 2HG LYS 1 1HG LYS 1 -15.005 9.248 -3.145 9 1HD LYS 1 2HD LYS 1 -16.458 8.553 -1.555 10 2HD LYS 1 1HD LYS 1 -15.881 6.927 -1.836 11 1HE LYS 1 2HE LYS 1 -14.765 8.871 0.228 12 2HE LYS 1 1HE LYS 1 -15.744 7.450 0.566 13 1HZ LYS 1 1HZ LYS 1 -12.974 7.609 0.283 14 2HZ LYS 1 2HZ LYS 1 -13.558 6.654 -0.992 15 3HZ LYS 1 3HZ LYS 1 -13.922 6.241 0.611 16 H THR 2 H THR 2 -11.567 6.272 -2.986 17 HA THR 2 HA THR 2 -9.527 8.185 -1.921 18 HB THR 2 HB THR 2 -11.108 7.281 -0.160 19 HG1 THR 2 HG1 THR 2 -8.900 5.918 0.555 20 1HG2 THR 2 1HG2 THR 2 -11.562 5.016 -1.212 21 2HG2 THR 2 2HG2 THR 2 -11.005 4.856 0.441 22 3HG2 THR 2 3HG2 THR 2 -9.898 4.553 -0.888 23 H TYR 3 H TYR 3 -7.839 6.323 -0.950 24 HA TYR 3 HA TYR 3 -6.902 4.790 -3.357 25 1HB TYR 3 1HB TYR 3 -5.300 6.405 -1.321 26 2HB TYR 3 2HB TYR 3 -4.568 5.267 -2.436 27 HD1 TYR 3 HD1 TYR 3 -6.856 8.258 -2.454 28 HD2 TYR 3 HD2 TYR 3 -3.987 5.941 -4.574 29 HE1 TYR 3 HE1 TYR 3 -6.846 9.924 -4.257 30 HE2 TYR 3 HE2 TYR 3 -3.979 7.594 -6.371 31 HH TYR 3 HH TYR 3 -6.224 10.267 -6.462 32 H GLN 4 H GLN 4 -7.008 2.733 -3.030 33 HA GLN 4 HA GLN 4 -6.622 1.605 -0.277 34 1HB GLN 4 1HB GLN 4 -8.929 1.449 -1.521 35 2HB GLN 4 2HB GLN 4 -8.148 0.309 -2.601 36 1HG GLN 4 2HG GLN 4 -8.186 -0.058 0.417 37 2HG GLN 4 1HG GLN 4 -9.483 -0.635 -0.601 38 1HE2 GLN 4 1HE2 GLN 4 -6.460 -1.403 0.680 39 2HE2 GLN 4 2HE2 GLN 4 -6.159 -2.812 -0.225 40 H CYS 5 H CYS 5 -5.393 -0.311 -0.215 41 HA CYS 5 HA CYS 5 -3.053 -0.317 -1.876 42 1HB CYS 5 1HB CYS 5 -2.904 -0.804 0.438 43 2HB CYS 5 2HB CYS 5 -3.982 -2.189 0.276 44 H GLN 6 H GLN 6 -5.525 -2.836 -1.544 45 HA GLN 6 HA GLN 6 -6.254 -4.520 -2.939 46 1HB GLN 6 1HB GLN 6 -4.725 -2.835 -4.984 47 2HB GLN 6 2HB GLN 6 -5.062 -4.481 -5.420 48 1HG GLN 6 2HG GLN 6 -6.891 -3.224 -6.248 49 2HG GLN 6 1HG GLN 6 -7.491 -4.077 -4.845 50 1HE2 GLN 6 2HE2 GLN 6 -5.505 -1.386 -3.957 51 2HE2 GLN 6 1HE2 GLN 6 -6.771 -0.305 -3.629 52 H TYR 7 H TYR 7 -3.602 -4.553 -1.404 53 HA TYR 7 HA TYR 7 -2.516 -7.089 -2.594 54 1HB TYR 7 1HB TYR 7 -1.001 -5.004 -0.961 55 2HB TYR 7 2HB TYR 7 -0.352 -6.556 -1.475 56 HD1 TYR 7 HD1 TYR 7 -1.239 -6.747 -4.301 57 HD2 TYR 7 HD2 TYR 7 0.222 -3.389 -2.116 58 HE1 TYR 7 HE1 TYR 7 -0.431 -5.741 -6.373 59 HE2 TYR 7 HE2 TYR 7 1.031 -2.394 -4.192 60 HH TYR 7 HH TYR 7 1.392 -2.707 -6.372 61 H CYS 8 H CYS 8 -2.874 -5.245 0.364 62 HA CYS 8 HA CYS 8 -3.172 -7.776 1.947 63 1HB CYS 8 1HB CYS 8 -2.584 -6.397 3.905 64 2HB CYS 8 2HB CYS 8 -1.309 -6.409 2.733 65 H GLU 9 H GLU 9 -4.174 -4.499 1.648 66 HA GLU 9 HA GLU 9 -6.479 -3.843 1.244 67 1HB GLU 9 1HB GLU 9 -7.466 -6.085 2.027 68 2HB GLU 9 2HB GLU 9 -7.175 -5.572 3.684 69 1HG GLU 9 2HG GLU 9 -9.523 -5.130 2.991 70 2HG GLU 9 1HG GLU 9 -8.713 -3.624 3.352 71 H LEU 10 H LEU 10 -4.821 -2.234 1.943 72 HA LEU 10 HA LEU 10 -5.302 -1.197 4.718 73 1HB LEU 10 1HB LEU 10 -2.891 -1.594 3.901 74 2HB LEU 10 2HB LEU 10 -3.178 -0.338 2.695 75 HG LEU 10 HG LEU 10 -3.822 1.192 4.743 76 1HD1 LEU 10 1HD1 LEU 10 -3.924 -0.675 6.423 77 2HD1 LEU 10 2HD1 LEU 10 -2.744 0.544 6.869 78 3HD1 LEU 10 3HD1 LEU 10 -2.214 -0.971 6.165 79 1HD2 LEU 10 1HD2 LEU 10 -1.481 1.817 5.081 80 2HD2 LEU 10 2HD2 LEU 10 -1.767 1.472 3.387 81 3HD2 LEU 10 3HD2 LEU 10 -0.970 0.278 4.407 82 H ARG 11 H ARG 11 -5.749 1.105 4.839 83 HA ARG 11 HA ARG 11 -7.090 2.238 2.416 84 1HB ARG 11 1HB ARG 11 -8.738 1.616 4.115 85 2HB ARG 11 2HB ARG 11 -7.806 2.418 5.367 86 1HG ARG 11 2HG ARG 11 -8.225 4.628 4.271 87 2HG ARG 11 1HG ARG 11 -9.121 3.819 2.997 88 1HD ARG 11 2HD ARG 11 -10.849 3.120 4.581 89 2HD ARG 11 1HD ARG 11 -9.875 3.630 5.958 90 HE ARG 11 HE ARG 11 -10.121 5.978 5.114 91 1HH1 ARG 11 1HH2 ARG 11 -11.216 5.474 2.444 92 2HH1 ARG 11 2HH2 ARG 11 -12.921 5.691 2.662 93 1HH2 ARG 11 2HH1 ARG 11 -12.705 5.384 6.152 94 2HH2 ARG 11 1HH1 ARG 11 -13.789 5.641 4.827 95 H SER 12 H SER 12 -6.045 3.975 1.669 96 HA SER 12 HA SER 12 -4.545 5.711 3.561 97 1HB SER 12 2HB SER 12 -2.896 4.577 2.213 98 2HB SER 12 1HB SER 12 -3.795 4.848 0.715 99 HG SER 12 HG SER 12 -1.985 6.358 1.810 100 H ALA 13 H ALA 13 -4.493 7.755 3.216 101 HA ALA 13 HA ALA 13 -6.261 9.117 1.247 102 1HB ALA 13 1HB ALA 13 -6.089 9.711 4.264 103 2HB ALA 13 2HB ALA 13 -7.481 8.987 3.474 104 3HB ALA 13 3HB ALA 13 -7.016 10.639 3.096 105 H ASP 14 H ASP 14 -2.945 10.515 0.957 106 HA ASP 14 HA ASP 14 -4.781 8.444 -0.102 107 1HB ASP 14 1HB ASP 14 -4.824 9.856 -2.254 108 2HB ASP 14 2HB ASP 14 -5.646 10.571 -0.883 109 H SER 15 H SER 15 -3.494 8.673 -2.667 110 HA SER 15 HA SER 15 -1.637 6.817 -2.902 111 1HB SER 15 2HB SER 15 -2.289 8.238 -4.808 112 2HB SER 15 1HB SER 15 -1.373 9.597 -4.151 113 HG SER 15 HG SER 15 -0.521 7.572 -5.643 114 H SER 16 H SER 16 -0.684 10.071 -2.109 115 HA SER 16 HA SER 16 1.961 10.178 -1.774 116 1HB SER 16 2HB SER 16 -0.051 11.282 0.234 117 2HB SER 16 1HB SER 16 1.595 11.893 -0.060 118 HG SER 16 HG SER 16 -0.646 11.887 -1.705 119 H ASN 17 H ASN 17 -0.101 8.609 0.567 120 HA ASN 17 HA ASN 17 2.190 7.912 2.319 121 1HB ASN 17 1HB ASN 17 -0.822 7.535 2.621 122 2HB ASN 17 2HB ASN 17 0.356 7.127 3.857 123 1HD2 ASN 17 2HD2 ASN 17 1.792 9.808 2.658 124 2HD2 ASN 17 1HD2 ASN 17 0.989 11.008 3.551 125 H LEU 18 H LEU 18 -0.490 6.359 0.631 126 HA LEU 18 HA LEU 18 -0.033 3.680 1.007 127 1HB LEU 18 1HB LEU 18 -1.703 5.072 -0.546 128 2HB LEU 18 2HB LEU 18 -0.545 4.701 -1.815 129 HG LEU 18 HG LEU 18 -1.931 2.616 -0.065 130 1HD1 LEU 18 1HD1 LEU 18 -2.585 3.557 -2.886 131 2HD1 LEU 18 2HD1 LEU 18 -3.546 3.821 -1.435 132 3HD1 LEU 18 3HD1 LEU 18 -3.329 2.199 -2.051 133 1HD2 LEU 18 1HD2 LEU 18 -1.203 1.011 -1.807 134 2HD2 LEU 18 2HD2 LEU 18 0.174 1.797 -1.074 135 3HD2 LEU 18 3HD2 LEU 18 -0.370 2.298 -2.664 136 H LYS 19 H LYS 19 1.682 5.672 -1.330 137 HA LYS 19 HA LYS 19 3.322 3.871 -2.629 138 1HB LYS 19 1HB LYS 19 4.023 6.647 -1.555 139 2HB LYS 19 2HB LYS 19 5.026 5.795 -2.715 140 1HG LYS 19 2HG LYS 19 2.069 6.314 -3.226 141 2HG LYS 19 1HG LYS 19 3.304 7.464 -3.677 142 1HD LYS 19 2HD LYS 19 4.360 5.850 -5.170 143 2HD LYS 19 1HD LYS 19 3.335 4.545 -4.593 144 1HE LYS 19 2HE LYS 19 2.534 5.455 -6.768 145 2HE LYS 19 1HE LYS 19 1.338 5.682 -5.503 146 1HZ LYS 19 1HZ LYS 19 1.405 7.799 -5.807 147 2HZ LYS 19 2HZ LYS 19 2.485 7.621 -7.116 148 3HZ LYS 19 3HZ LYS 19 3.075 7.893 -5.543 149 H THR 20 H THR 20 4.235 5.452 0.444 150 HA THR 20 HA THR 20 6.609 3.857 0.787 151 HB THR 20 HB THR 20 6.696 4.794 3.094 152 HG1 THR 20 HG1 THR 20 3.953 5.159 2.558 153 1HG2 THR 20 1HG2 THR 20 7.060 6.472 1.225 154 2HG2 THR 20 2HG2 THR 20 6.363 7.216 2.657 155 3HG2 THR 20 3HG2 THR 20 5.344 6.857 1.271 156 H HIS 21 H HIS 21 3.261 3.553 2.001 157 HA HIS 21 HA HIS 21 3.506 1.399 3.750 158 1HB HIS 21 1HB HIS 21 1.273 2.205 3.444 159 2HB HIS 21 2HB HIS 21 1.310 2.024 1.711 160 HD1 HIS 21 HD1 HIS 21 1.574 -0.284 4.652 161 HD2 HIS 21 HD2 HIS 21 0.179 -0.288 0.817 162 HE1 HIS 21 HE1 HIS 21 0.520 -2.494 4.305 163 H ILE 22 H ILE 22 2.885 1.046 0.285 164 HA ILE 22 HA ILE 22 3.304 -1.701 -0.027 165 HB ILE 22 HB ILE 22 3.999 0.539 -2.002 166 1HG1 ILE 22 2HG1 ILE 22 1.514 -1.237 -1.811 167 2HG1 ILE 22 1HG1 ILE 22 1.599 0.395 -1.194 168 1HG2 ILE 22 1HG2 ILE 22 3.558 -2.450 -2.526 169 2HG2 ILE 22 2HG2 ILE 22 5.112 -1.638 -2.617 170 3HG2 ILE 22 3HG2 ILE 22 3.859 -1.246 -3.761 171 1HD1 ILE 22 1HD ILE 22 2.077 1.259 -3.477 172 2HD1 ILE 22 2HD ILE 22 0.571 0.358 -3.452 173 3HD1 ILE 22 3HD ILE 22 2.005 -0.370 -4.130 174 H LYS 23 H LYS 23 5.699 0.810 -0.723 175 HA LYS 23 HA LYS 23 7.974 -0.446 -1.272 176 1HB LYS 23 1HB LYS 23 7.761 1.999 -0.872 177 2HB LYS 23 2HB LYS 23 7.762 1.723 0.858 178 1HG LYS 23 2HG LYS 23 10.020 0.718 0.731 179 2HG LYS 23 1HG LYS 23 10.046 0.984 -1.003 180 1HD LYS 23 2HD LYS 23 9.751 3.456 -0.586 181 2HD LYS 23 1HD LYS 23 9.779 3.146 1.135 182 1HE LYS 23 2HE LYS 23 12.056 2.465 -0.768 183 2HE LYS 23 1HE LYS 23 12.023 3.872 0.282 184 1HZ LYS 23 1HZ LYS 23 12.842 1.281 0.885 185 2HZ LYS 23 2HZ LYS 23 11.470 1.619 1.831 186 3HZ LYS 23 3HZ LYS 23 12.821 2.643 1.899 187 H THR 24 H THR 24 6.961 -0.124 2.106 188 HA THR 24 HA THR 24 8.869 -2.320 2.815 189 HB THR 24 HB THR 24 9.410 -0.085 3.820 190 HG1 THR 24 HG1 THR 24 8.519 -1.331 6.055 191 1HG2 THR 24 1HG2 THR 24 6.710 -0.392 5.258 192 2HG2 THR 24 2HG2 THR 24 7.040 0.794 4.007 193 3HG2 THR 24 3HG2 THR 24 7.889 0.877 5.533 194 H LYS 25 H LYS 25 6.229 -2.978 1.947 195 HA LYS 25 HA LYS 25 5.362 -4.601 4.274 196 1HB LYS 25 1HB LYS 25 3.591 -2.734 2.639 197 2HB LYS 25 2HB LYS 25 2.922 -4.099 3.517 198 1HG LYS 25 2HG LYS 25 4.674 -2.103 4.968 199 2HG LYS 25 1HG LYS 25 2.978 -1.783 4.764 200 1HD LYS 25 2HD LYS 25 2.529 -4.098 5.792 201 2HD LYS 25 1HD LYS 25 4.245 -4.213 6.129 202 1HE LYS 25 2HE LYS 25 4.089 -2.147 7.532 203 2HE LYS 25 1HE LYS 25 2.370 -2.051 7.173 204 1HZ LYS 25 1HZ LYS 25 3.631 -3.555 9.148 205 2HZ LYS 25 2HZ LYS 25 2.931 -4.640 8.048 206 3HZ LYS 25 3HZ LYS 25 1.974 -3.450 8.794 207 H HIS 26 H HIS 26 5.324 -3.930 0.903 208 HA HIS 26 HA HIS 26 4.742 -6.788 0.239 209 1HB HIS 26 1HB HIS 26 4.071 -4.234 -1.315 210 2HB HIS 26 2HB HIS 26 3.672 -5.847 -1.846 211 HD1 HIS 26 HD1 HIS 26 2.414 -7.105 0.482 212 HD2 HIS 26 HD2 HIS 26 1.788 -3.122 -0.196 213 HE1 HIS 26 HE1 HIS 26 0.366 -6.512 1.700 214 H SER 27 H SER 27 6.028 -3.912 -1.212 215 HA SER 27 HA SER 27 8.051 -3.263 -2.071 216 1HB SER 27 2HB SER 27 9.155 -6.056 -1.363 217 2HB SER 27 1HB SER 27 10.078 -4.607 -1.763 218 HG SER 27 HG SER 27 9.886 -4.093 0.230 219 H LYS 28 H LYS 28 7.621 -6.612 -2.770 220 HA LYS 28 HA LYS 28 7.663 -6.093 -5.715 221 1HB LYS 28 1HB LYS 28 9.177 -8.240 -4.203 222 2HB LYS 28 2HB LYS 28 8.990 -8.262 -5.949 223 1HG LYS 28 2HG LYS 28 10.139 -6.058 -6.086 224 2HG LYS 28 1HG LYS 28 10.289 -6.030 -4.337 225 1HD LYS 28 2HD LYS 28 11.693 -8.036 -4.347 226 2HD LYS 28 1HD LYS 28 11.454 -8.241 -6.074 227 1HE LYS 28 2HE LYS 28 12.807 -5.830 -4.787 228 2HE LYS 28 1HE LYS 28 13.655 -7.168 -5.548 229 1HZ LYS 28 1HZ LYS 28 11.710 -6.236 -7.323 230 2HZ LYS 28 2HZ LYS 28 13.402 -6.191 -7.480 231 3HZ LYS 28 3HZ LYS 28 12.579 -4.896 -6.745 232 H GLU 29 H GLU 29 7.233 -8.777 -3.603 233 HA GLU 29 HA GLU 29 5.941 -10.733 -3.866 234 1HB GLU 29 1HB GLU 29 3.607 -10.194 -3.168 235 2HB GLU 29 2HB GLU 29 4.821 -9.405 -2.184 236 1HG GLU 29 2HG GLU 29 4.438 -7.274 -3.303 237 2HG GLU 29 1HG GLU 29 3.407 -8.000 -4.514 238 H LYS 30 H LYS 30 6.501 -10.939 -6.165 239 HA LYS 30 HA LYS 30 4.112 -10.781 -7.976 240 1HB LYS 30 1HB LYS 30 7.080 -10.824 -8.600 241 2HB LYS 30 2HB LYS 30 5.839 -10.986 -9.837 242 1HG LYS 30 2HG LYS 30 4.886 -8.769 -9.072 243 2HG LYS 30 1HG LYS 30 6.228 -8.614 -7.967 244 1HD LYS 30 2HD LYS 30 6.498 -8.861 -10.995 245 2HD LYS 30 1HD LYS 30 6.580 -7.353 -10.108 246 1HE LYS 30 2HE LYS 30 8.529 -9.683 -9.797 247 2HE LYS 30 1HE LYS 30 8.852 -8.153 -10.591 248 1HZ LYS 30 1HZ LYS 30 9.419 -7.300 -8.662 249 2HZ LYS 30 2HZ LYS 30 9.081 -8.775 -7.888 250 3HZ LYS 30 3HZ LYS 30 7.866 -7.597 -8.044 Start of MODEL 4 1 1H LYS 1 1H LYS 1 -13.634 5.680 -0.225 2 2H LYS 1 2H LYS 1 -12.409 5.778 -1.387 3 3H LYS 1 3H LYS 1 -14.031 5.996 -1.846 4 HA LYS 1 HA LYS 1 -13.827 8.163 -1.548 5 1HB LYS 1 2HB LYS 1 -13.018 7.378 1.311 6 2HB LYS 1 1HB LYS 1 -13.324 9.021 0.807 7 1HG LYS 1 2HG LYS 1 -15.311 8.185 1.904 8 2HG LYS 1 1HG LYS 1 -15.663 8.425 0.208 9 1HD LYS 1 2HD LYS 1 -15.473 5.996 -0.218 10 2HD LYS 1 1HD LYS 1 -14.968 5.712 1.443 11 1HE LYS 1 2HE LYS 1 -17.352 5.176 1.142 12 2HE LYS 1 1HE LYS 1 -17.220 6.581 2.182 13 1HZ LYS 1 1HZ LYS 1 -18.568 6.339 -0.243 14 2HZ LYS 1 2HZ LYS 1 -17.305 7.448 -0.477 15 3HZ LYS 1 3HZ LYS 1 -18.437 7.708 0.761 16 H THR 2 H THR 2 -11.294 6.481 0.087 17 HA THR 2 HA THR 2 -9.131 8.211 -1.082 18 HB THR 2 HB THR 2 -8.684 6.421 1.374 19 HG1 THR 2 HG1 THR 2 -10.452 8.538 1.115 20 1HG2 THR 2 1HG2 THR 2 -6.900 8.012 0.290 21 2HG2 THR 2 2HG2 THR 2 -7.261 8.355 1.978 22 3HG2 THR 2 3HG2 THR 2 -7.954 9.344 0.707 23 H TYR 3 H TYR 3 -7.093 6.370 -0.656 24 HA TYR 3 HA TYR 3 -7.826 4.327 -2.722 25 1HB TYR 3 1HB TYR 3 -5.000 4.830 -1.774 26 2HB TYR 3 2HB TYR 3 -5.539 4.122 -3.290 27 HD1 TYR 3 HD1 TYR 3 -7.484 6.086 -4.318 28 HD2 TYR 3 HD2 TYR 3 -3.781 6.703 -2.300 29 HE1 TYR 3 HE1 TYR 3 -7.244 8.266 -5.406 30 HE2 TYR 3 HE2 TYR 3 -3.549 8.876 -3.391 31 HH TYR 3 HH TYR 3 -6.063 10.155 -5.529 32 H GLN 4 H GLN 4 -7.444 2.217 -2.506 33 HA GLN 4 HA GLN 4 -6.761 1.164 0.215 34 1HB GLN 4 1HB GLN 4 -9.140 0.697 -0.459 35 2HB GLN 4 2HB GLN 4 -8.563 -0.044 -1.950 36 1HG GLN 4 2HG GLN 4 -7.282 -1.734 -0.485 37 2HG GLN 4 1HG GLN 4 -8.094 -1.036 0.906 38 1HE2 GLN 4 1HE2 GLN 4 -8.293 -3.278 -1.593 39 2HE2 GLN 4 2HE2 GLN 4 -9.930 -3.733 -1.435 40 H CYS 5 H CYS 5 -5.495 -0.709 0.177 41 HA CYS 5 HA CYS 5 -3.469 -0.748 -1.893 42 1HB CYS 5 1HB CYS 5 -2.980 -1.144 0.470 43 2HB CYS 5 2HB CYS 5 -3.980 -2.597 0.449 44 H GLN 6 H GLN 6 -2.852 -2.633 -3.081 45 HA GLN 6 HA GLN 6 -5.131 -4.411 -3.850 46 1HB GLN 6 1HB GLN 6 -4.503 -2.578 -5.529 47 2HB GLN 6 2HB GLN 6 -2.912 -3.294 -5.641 48 1HG GLN 6 2HG GLN 6 -4.487 -3.948 -7.516 49 2HG GLN 6 1HG GLN 6 -3.802 -5.325 -6.672 50 1HE2 GLN 6 1HE2 GLN 6 -5.371 -6.876 -6.429 51 2HE2 GLN 6 2HE2 GLN 6 -6.999 -6.590 -6.038 52 H TYR 7 H TYR 7 -3.298 -4.819 -1.823 53 HA TYR 7 HA TYR 7 -1.923 -7.297 -2.729 54 1HB TYR 7 1HB TYR 7 -0.685 -5.157 -0.913 55 2HB TYR 7 2HB TYR 7 0.059 -6.698 -1.299 56 HD1 TYR 7 HD1 TYR 7 0.021 -7.192 -4.006 57 HD2 TYR 7 HD2 TYR 7 0.100 -3.333 -2.197 58 HE1 TYR 7 HE1 TYR 7 0.946 -6.241 -6.060 59 HE2 TYR 7 HE2 TYR 7 1.022 -2.392 -4.256 60 HH TYR 7 HH TYR 7 1.794 -4.444 -7.041 61 H CYS 8 H CYS 8 -2.888 -5.318 0.121 62 HA CYS 8 HA CYS 8 -3.737 -7.812 1.491 63 1HB CYS 8 1HB CYS 8 -3.078 -6.652 3.563 64 2HB CYS 8 2HB CYS 8 -1.730 -6.676 2.478 65 H GLU 9 H GLU 9 -4.641 -5.241 3.185 66 HA GLU 9 HA GLU 9 -6.920 -4.273 1.616 67 1HB GLU 9 1HB GLU 9 -8.685 -5.127 3.137 68 2HB GLU 9 2HB GLU 9 -7.837 -6.425 2.347 69 1HG GLU 9 2HG GLU 9 -7.001 -5.593 5.143 70 2HG GLU 9 1HG GLU 9 -8.395 -6.622 4.911 71 H LEU 10 H LEU 10 -4.966 -2.789 2.605 72 HA LEU 10 HA LEU 10 -6.082 -1.367 5.002 73 1HB LEU 10 1HB LEU 10 -3.809 -2.237 5.296 74 2HB LEU 10 2HB LEU 10 -3.278 -1.468 3.797 75 HG LEU 10 HG LEU 10 -4.423 0.339 5.943 76 1HD1 LEU 10 1HD1 LEU 10 -2.213 0.428 7.077 77 2HD1 LEU 10 2HD1 LEU 10 -1.601 -0.852 6.041 78 3HD1 LEU 10 3HD1 LEU 10 -2.883 -1.185 7.195 79 1HD2 LEU 10 1HD2 LEU 10 -2.644 1.845 5.071 80 2HD2 LEU 10 2HD2 LEU 10 -3.557 1.235 3.705 81 3HD2 LEU 10 3HD2 LEU 10 -1.993 0.557 4.084 82 H ARG 11 H ARG 11 -6.007 1.002 4.899 83 HA ARG 11 HA ARG 11 -6.332 2.085 2.123 84 1HB ARG 11 1HB ARG 11 -7.832 2.723 4.690 85 2HB ARG 11 2HB ARG 11 -7.806 3.860 3.363 86 1HG ARG 11 2HG ARG 11 -8.783 2.128 1.854 87 2HG ARG 11 1HG ARG 11 -8.866 1.006 3.201 88 1HD ARG 11 2HD ARG 11 -11.067 2.141 2.888 89 2HD ARG 11 1HD ARG 11 -10.365 2.597 4.434 90 HE ARG 11 HE ARG 11 -9.604 4.727 3.303 91 1HH1 ARG 11 2HH1 ARG 11 -12.522 4.851 3.712 92 2HH1 ARG 11 1HH1 ARG 11 -13.114 5.276 2.141 93 1HH2 ARG 11 1HH2 ARG 11 -10.139 4.367 0.537 94 2HH2 ARG 11 2HH2 ARG 11 -11.737 5.002 0.309 95 H SER 12 H SER 12 -5.474 4.015 1.676 96 HA SER 12 HA SER 12 -3.727 5.321 3.717 97 1HB SER 12 2HB SER 12 -3.021 4.649 0.847 98 2HB SER 12 1HB SER 12 -2.022 5.650 1.905 99 HG SER 12 HG SER 12 -1.372 3.915 2.856 100 H ALA 13 H ALA 13 -3.450 7.430 3.598 101 HA ALA 13 HA ALA 13 -5.040 9.061 1.648 102 1HB ALA 13 1HB ALA 13 -5.582 10.566 3.525 103 2HB ALA 13 2HB ALA 13 -4.767 9.473 4.639 104 3HB ALA 13 3HB ALA 13 -6.211 8.949 3.789 105 H ASP 14 H ASP 14 -1.744 10.519 1.201 106 HA ASP 14 HA ASP 14 -3.958 8.836 0.070 107 1HB ASP 14 1HB ASP 14 -2.589 11.276 -1.135 108 2HB ASP 14 2HB ASP 14 -3.844 10.324 -1.905 109 H SER 15 H SER 15 -1.372 10.009 -1.927 110 HA SER 15 HA SER 15 0.123 7.464 -1.697 111 1HB SER 15 2HB SER 15 -0.063 7.076 -4.173 112 2HB SER 15 1HB SER 15 -1.643 7.043 -3.387 113 HG SER 15 HG SER 15 -0.716 8.763 -5.220 114 H SER 16 H SER 16 2.665 10.170 -2.130 115 HA SER 16 HA SER 16 2.719 10.061 0.090 116 1HB SER 16 2HB SER 16 0.635 11.547 -0.548 117 2HB SER 16 1HB SER 16 -0.347 10.199 -0.004 118 HG SER 16 HG SER 16 0.067 10.676 1.949 119 H ASN 17 H ASN 17 0.799 9.173 1.728 120 HA ASN 17 HA ASN 17 1.478 6.958 2.992 121 1HB ASN 17 1HB ASN 17 -1.387 7.731 2.432 122 2HB ASN 17 2HB ASN 17 -0.921 6.567 3.660 123 1HD2 ASN 17 2HD2 ASN 17 1.432 9.114 3.356 124 2HD2 ASN 17 1HD2 ASN 17 0.894 10.019 4.685 125 H LEU 18 H LEU 18 -0.188 6.562 -0.075 126 HA LEU 18 HA LEU 18 -0.557 3.684 0.343 127 1HB LEU 18 1HB LEU 18 -2.198 5.113 -1.000 128 2HB LEU 18 2HB LEU 18 -0.934 5.339 -2.201 129 HG LEU 18 HG LEU 18 -2.711 3.579 -2.738 130 1HD1 LEU 18 1HD1 LEU 18 -0.576 3.651 -3.983 131 2HD1 LEU 18 2HD1 LEU 18 -1.155 2.008 -3.761 132 3HD1 LEU 18 3HD1 LEU 18 0.173 2.606 -2.787 133 1HD2 LEU 18 1HD2 LEU 18 -2.436 1.350 -1.740 134 2HD2 LEU 18 2HD2 LEU 18 -2.854 2.524 -0.505 135 3HD2 LEU 18 3HD2 LEU 18 -1.197 1.953 -0.662 136 H LYS 19 H LYS 19 1.169 5.651 -2.072 137 HA LYS 19 HA LYS 19 2.732 3.682 -3.276 138 1HB LYS 19 1HB LYS 19 2.638 6.148 -3.887 139 2HB LYS 19 2HB LYS 19 3.649 6.511 -2.508 140 1HG LYS 19 2HG LYS 19 4.535 4.535 -4.646 141 2HG LYS 19 1HG LYS 19 4.763 6.251 -4.871 142 1HD LYS 19 2HD LYS 19 6.234 6.438 -2.989 143 2HD LYS 19 1HD LYS 19 5.881 4.832 -2.406 144 1HE LYS 19 2HE LYS 19 7.236 5.432 -5.057 145 2HE LYS 19 1HE LYS 19 8.044 4.893 -3.588 146 1HZ LYS 19 1HZ LYS 19 7.576 2.831 -4.120 147 2HZ LYS 19 2HZ LYS 19 6.778 3.341 -5.531 148 3HZ LYS 19 3HZ LYS 19 5.913 3.163 -4.084 149 H THR 20 H THR 20 3.379 5.545 -0.411 150 HA THR 20 HA THR 20 5.825 4.291 0.392 151 HB THR 20 HB THR 20 5.278 5.407 2.661 152 HG1 THR 20 HG1 THR 20 3.207 5.541 2.936 153 1HG2 THR 20 1HG2 THR 20 4.526 7.162 0.235 154 2HG2 THR 20 2HG2 THR 20 6.184 6.859 0.724 155 3HG2 THR 20 3HG2 THR 20 5.102 7.742 1.785 156 H HIS 21 H HIS 21 2.471 3.744 1.554 157 HA HIS 21 HA HIS 21 2.841 1.755 3.416 158 1HB HIS 21 1HB HIS 21 0.553 2.379 2.920 159 2HB HIS 21 2HB HIS 21 0.703 1.963 1.226 160 HD1 HIS 21 HD1 HIS 21 0.784 0.136 4.539 161 HD2 HIS 21 HD2 HIS 21 -0.106 -0.541 0.611 162 HE1 HIS 21 HE1 HIS 21 -0.100 -2.168 4.416 163 H ILE 22 H ILE 22 2.470 1.142 -0.036 164 HA ILE 22 HA ILE 22 3.075 -1.599 -0.129 165 HB ILE 22 HB ILE 22 3.837 0.504 -2.226 166 1HG1 ILE 22 2HG1 ILE 22 1.271 -1.150 -2.057 167 2HG1 ILE 22 1HG1 ILE 22 1.368 0.502 -1.496 168 1HG2 ILE 22 1HG2 ILE 22 3.305 -2.506 -2.473 169 2HG2 ILE 22 2HG2 ILE 22 4.883 -1.751 -2.570 170 3HG2 ILE 22 3HG2 ILE 22 3.695 -1.442 -3.813 171 1HD1 ILE 22 1HD ILE 22 0.477 0.426 -3.787 172 2HD1 ILE 22 2HD ILE 22 1.928 -0.377 -4.354 173 3HD1 ILE 22 3HD ILE 22 2.020 1.268 -3.755 174 H LYS 23 H LYS 23 5.307 1.017 -0.909 175 HA LYS 23 HA LYS 23 7.724 -0.046 -1.213 176 1HB LYS 23 1HB LYS 23 7.065 2.432 -0.963 177 2HB LYS 23 2HB LYS 23 7.337 2.237 0.758 178 1HG LYS 23 2HG LYS 23 9.687 1.494 0.304 179 2HG LYS 23 1HG LYS 23 9.395 1.799 -1.403 180 1HD LYS 23 2HD LYS 23 8.914 4.186 -0.934 181 2HD LYS 23 1HD LYS 23 9.113 3.900 0.786 182 1HE LYS 23 2HE LYS 23 11.179 4.857 -0.199 183 2HE LYS 23 1HE LYS 23 11.481 3.253 0.443 184 1HZ LYS 23 1HZ LYS 23 10.636 3.067 -2.245 185 2HZ LYS 23 2HZ LYS 23 12.099 2.578 -1.529 186 3HZ LYS 23 3HZ LYS 23 11.928 4.165 -2.123 187 H THR 24 H THR 24 6.255 0.283 1.934 188 HA THR 24 HA THR 24 8.483 -1.174 3.212 189 HB THR 24 HB THR 24 7.506 -0.248 5.382 190 HG1 THR 24 HG1 THR 24 5.532 0.381 5.165 191 1HG2 THR 24 1HG2 THR 24 7.695 1.876 3.164 192 2HG2 THR 24 2HG2 THR 24 9.108 1.181 3.929 193 3HG2 THR 24 3HG2 THR 24 7.975 2.122 4.882 194 H LYS 25 H LYS 25 5.015 -1.528 3.183 195 HA LYS 25 HA LYS 25 5.076 -3.873 4.927 196 1HB LYS 25 1HB LYS 25 2.847 -2.481 3.404 197 2HB LYS 25 2HB LYS 25 2.569 -4.003 4.238 198 1HG LYS 25 2HG LYS 25 1.889 -2.173 5.672 199 2HG LYS 25 1HG LYS 25 3.267 -2.998 6.367 200 1HD LYS 25 2HD LYS 25 4.774 -1.242 5.643 201 2HD LYS 25 1HD LYS 25 3.504 -0.443 4.723 202 1HE LYS 25 2HE LYS 25 2.285 0.001 6.866 203 2HE LYS 25 1HE LYS 25 3.576 -0.808 7.752 204 1HZ LYS 25 1HZ LYS 25 3.462 1.848 6.879 205 2HZ LYS 25 2HZ LYS 25 4.726 1.061 6.062 206 3HZ LYS 25 3HZ LYS 25 4.691 1.071 7.759 207 H HIS 26 H HIS 26 5.229 -3.433 1.503 208 HA HIS 26 HA HIS 26 4.857 -6.373 1.133 209 1HB HIS 26 1HB HIS 26 4.196 -4.092 -0.774 210 2HB HIS 26 2HB HIS 26 4.033 -5.798 -1.154 211 HD1 HIS 26 HD1 HIS 26 2.600 -6.989 1.055 212 HD2 HIS 26 HD2 HIS 26 1.736 -3.119 0.070 213 HE1 HIS 26 HE1 HIS 26 0.372 -6.523 1.993 214 H SER 27 H SER 27 6.678 -3.524 0.183 215 HA SER 27 HA SER 27 8.723 -5.294 -1.109 216 1HB SER 27 2HB SER 27 7.675 -3.541 -2.568 217 2HB SER 27 1HB SER 27 8.287 -2.292 -1.476 218 HG SER 27 HG SER 27 9.592 -3.686 -3.367 219 H LYS 28 H LYS 28 8.901 -5.468 1.443 220 HA LYS 28 HA LYS 28 9.905 -4.556 3.474 221 1HB LYS 28 1HB LYS 28 10.709 -6.766 2.748 222 2HB LYS 28 2HB LYS 28 11.911 -6.023 1.696 223 1HG LYS 28 2HG LYS 28 12.908 -6.887 3.777 224 2HG LYS 28 1HG LYS 28 13.143 -5.157 3.657 225 1HD LYS 28 2HD LYS 28 11.163 -4.830 5.202 226 2HD LYS 28 1HD LYS 28 11.017 -6.576 5.332 227 1HE LYS 28 2HE LYS 28 13.482 -4.957 6.106 228 2HE LYS 28 1HE LYS 28 12.300 -5.586 7.238 229 1HZ LYS 28 1HZ LYS 28 13.386 -7.480 7.262 230 2HZ LYS 28 2HZ LYS 28 14.518 -6.868 6.151 231 3HZ LYS 28 3HZ LYS 28 13.134 -7.685 5.596 232 H GLU 29 H GLU 29 9.804 -2.350 3.046 233 HA GLU 29 HA GLU 29 10.694 -0.220 2.301 234 1HB GLU 29 1HB GLU 29 10.280 -0.599 4.734 235 2HB GLU 29 2HB GLU 29 11.963 -1.019 4.946 236 1HG GLU 29 2HG GLU 29 12.666 1.259 4.295 237 2HG GLU 29 1HG GLU 29 11.036 1.699 3.868 238 H LYS 30 H LYS 30 12.089 -1.381 0.544 239 HA LYS 30 HA LYS 30 14.957 -0.608 0.969 240 1HB LYS 30 1HB LYS 30 14.532 -3.103 0.632 241 2HB LYS 30 2HB LYS 30 13.949 -2.717 -0.979 242 1HG LYS 30 2HG LYS 30 16.137 -1.680 -1.546 243 2HG LYS 30 1HG LYS 30 16.737 -2.045 0.064 244 1HD LYS 30 2HD LYS 30 16.326 -4.485 -0.356 245 2HD LYS 30 1HD LYS 30 15.804 -4.098 -1.988 246 1HE LYS 30 2HE LYS 30 18.046 -3.177 -2.514 247 2HE LYS 30 1HE LYS 30 18.582 -3.494 -0.870 248 1HZ LYS 30 1HZ LYS 30 19.093 -5.536 -1.461 249 2HZ LYS 30 2HZ LYS 30 18.595 -5.222 -3.050 250 3HZ LYS 30 3HZ LYS 30 17.489 -5.848 -1.921 Start of MODEL 5 1 1H LYS 1 1H LYS 1 -10.167 11.836 -3.214 2 2H LYS 1 2H LYS 1 -11.516 10.960 -2.670 3 3H LYS 1 3H LYS 1 -10.042 10.163 -2.952 4 HA LYS 1 HA LYS 1 -9.536 12.227 -1.179 5 1HB LYS 1 2HB LYS 1 -11.972 12.148 -0.655 6 2HB LYS 1 1HB LYS 1 -11.876 10.425 -0.396 7 1HG LYS 1 2HG LYS 1 -11.903 11.313 1.789 8 2HG LYS 1 1HG LYS 1 -10.216 10.961 1.543 9 1HD LYS 1 2HD LYS 1 -11.285 13.737 0.928 10 2HD LYS 1 1HD LYS 1 -10.965 13.271 2.579 11 1HE LYS 1 2HE LYS 1 -8.843 13.225 0.378 12 2HE LYS 1 1HE LYS 1 -9.049 14.482 1.575 13 1HZ LYS 1 1HZ LYS 1 -8.985 12.043 2.914 14 2HZ LYS 1 2HZ LYS 1 -7.860 13.315 2.964 15 3HZ LYS 1 3HZ LYS 1 -7.687 12.074 1.824 16 H THR 2 H THR 2 -10.434 8.794 -1.427 17 HA THR 2 HA THR 2 -7.941 8.105 0.071 18 HB THR 2 HB THR 2 -9.094 5.906 0.609 19 HG1 THR 2 HG1 THR 2 -11.540 6.673 -0.145 20 1HG2 THR 2 1HG2 THR 2 -10.864 6.806 2.079 21 2HG2 THR 2 2HG2 THR 2 -10.916 8.310 1.177 22 3HG2 THR 2 3HG2 THR 2 -9.505 7.910 2.144 23 H TYR 3 H TYR 3 -6.910 6.268 -0.371 24 HA TYR 3 HA TYR 3 -6.831 5.254 -3.185 25 1HB TYR 3 1HB TYR 3 -4.441 5.975 -1.378 26 2HB TYR 3 2HB TYR 3 -4.311 5.195 -2.944 27 HD1 TYR 3 HD1 TYR 3 -5.965 8.290 -1.498 28 HD2 TYR 3 HD2 TYR 3 -3.719 6.584 -4.701 29 HE1 TYR 3 HE1 TYR 3 -5.886 10.458 -2.601 30 HE2 TYR 3 HE2 TYR 3 -3.631 8.766 -5.785 31 HH TYR 3 HH TYR 3 -4.101 10.915 -5.638 32 H GLN 4 H GLN 4 -6.164 2.966 -3.208 33 HA GLN 4 HA GLN 4 -6.129 1.698 -0.495 34 1HB GLN 4 1HB GLN 4 -8.396 1.574 -1.333 35 2HB GLN 4 2HB GLN 4 -7.845 0.932 -2.879 36 1HG GLN 4 2HG GLN 4 -7.239 -1.169 -1.905 37 2HG GLN 4 1HG GLN 4 -7.310 -0.517 -0.270 38 1HE2 GLN 4 2HE2 GLN 4 -8.980 -1.546 0.687 39 2HE2 GLN 4 1HE2 GLN 4 -10.564 -1.667 0.084 40 H CYS 5 H CYS 5 -5.353 -0.411 -0.375 41 HA CYS 5 HA CYS 5 -3.138 -0.978 -2.285 42 1HB CYS 5 1HB CYS 5 -2.544 -0.700 0.098 43 2HB CYS 5 2HB CYS 5 -3.687 -1.974 0.535 44 H GLN 6 H GLN 6 -2.873 -3.046 -3.100 45 HA GLN 6 HA GLN 6 -5.255 -4.868 -2.974 46 1HB GLN 6 1HB GLN 6 -3.419 -4.255 -5.342 47 2HB GLN 6 2HB GLN 6 -4.741 -5.409 -5.370 48 1HG GLN 6 2HG GLN 6 -6.366 -3.579 -4.894 49 2HG GLN 6 1HG GLN 6 -5.048 -2.416 -4.820 50 1HE2 GLN 6 2HE2 GLN 6 -7.408 -3.480 -6.865 51 2HE2 GLN 6 1HE2 GLN 6 -6.667 -3.150 -8.355 52 H TYR 7 H TYR 7 -3.186 -4.961 -1.219 53 HA TYR 7 HA TYR 7 -1.877 -7.562 -1.871 54 1HB TYR 7 1HB TYR 7 -0.618 -5.149 -0.505 55 2HB TYR 7 2HB TYR 7 0.152 -6.720 -0.623 56 HD1 TYR 7 HD1 TYR 7 0.199 -7.745 -3.081 57 HD2 TYR 7 HD2 TYR 7 -0.191 -3.585 -2.250 58 HE1 TYR 7 HE1 TYR 7 0.981 -7.217 -5.334 59 HE2 TYR 7 HE2 TYR 7 0.591 -3.067 -4.513 60 HH TYR 7 HH TYR 7 1.388 -5.639 -6.816 61 H CYS 8 H CYS 8 -2.921 -5.316 0.647 62 HA CYS 8 HA CYS 8 -3.281 -7.648 2.500 63 1HB CYS 8 1HB CYS 8 -3.057 -6.009 4.323 64 2HB CYS 8 2HB CYS 8 -1.629 -6.164 3.354 65 H GLU 9 H GLU 9 -4.596 -4.497 1.705 66 HA GLU 9 HA GLU 9 -7.150 -4.680 1.090 67 1HB GLU 9 1HB GLU 9 -8.581 -4.766 3.145 68 2HB GLU 9 2HB GLU 9 -7.784 -6.288 2.895 69 1HG GLU 9 2HG GLU 9 -5.985 -5.390 4.612 70 2HG GLU 9 1HG GLU 9 -7.130 -4.107 4.938 71 H LEU 10 H LEU 10 -5.280 -3.431 3.738 72 HA LEU 10 HA LEU 10 -6.220 -1.212 4.740 73 1HB LEU 10 1HB LEU 10 -3.931 -1.933 5.046 74 2HB LEU 10 2HB LEU 10 -3.488 -1.417 3.418 75 HG LEU 10 HG LEU 10 -4.635 0.671 5.294 76 1HD1 LEU 10 1HD1 LEU 10 -2.947 -0.538 6.671 77 2HD1 LEU 10 2HD1 LEU 10 -2.381 1.066 6.249 78 3HD1 LEU 10 3HD1 LEU 10 -1.750 -0.338 5.405 79 1HD2 LEU 10 1HD2 LEU 10 -2.350 0.710 3.242 80 2HD2 LEU 10 2HD2 LEU 10 -3.000 2.107 4.075 81 3HD2 LEU 10 3HD2 LEU 10 -3.973 1.261 2.893 82 H ARG 11 H ARG 11 -6.615 0.846 4.470 83 HA ARG 11 HA ARG 11 -6.658 1.974 1.698 84 1HB ARG 11 1HB ARG 11 -8.897 1.239 3.074 85 2HB ARG 11 2HB ARG 11 -8.682 2.838 3.757 86 1HG ARG 11 2HG ARG 11 -8.624 3.774 1.411 87 2HG ARG 11 1HG ARG 11 -8.950 2.153 0.812 88 1HD ARG 11 2HD ARG 11 -11.034 2.123 2.333 89 2HD ARG 11 1HD ARG 11 -10.755 3.840 2.591 90 HE ARG 11 HE ARG 11 -11.072 4.185 0.159 91 1HH1 ARG 11 1HH2 ARG 11 -11.038 0.888 0.461 92 2HH1 ARG 11 2HH2 ARG 11 -12.576 0.593 -0.276 93 1HH2 ARG 11 1HH1 ARG 11 -13.461 3.976 -0.318 94 2HH2 ARG 11 2HH1 ARG 11 -13.978 2.373 -0.720 95 H SER 12 H SER 12 -6.095 4.109 1.567 96 HA SER 12 HA SER 12 -5.042 5.479 4.015 97 1HB SER 12 2HB SER 12 -3.197 6.394 2.573 98 2HB SER 12 1HB SER 12 -3.153 4.627 2.510 99 HG SER 12 HG SER 12 -3.601 6.360 0.518 100 H ALA 13 H ALA 13 -4.973 7.869 3.678 101 HA ALA 13 HA ALA 13 -7.332 8.741 2.050 102 1HB ALA 13 1HB ALA 13 -7.503 10.603 3.663 103 2HB ALA 13 2HB ALA 13 -6.084 10.002 4.513 104 3HB ALA 13 3HB ALA 13 -7.560 9.046 4.474 105 H ASP 14 H ASP 14 -4.078 8.714 1.872 106 HA ASP 14 HA ASP 14 -4.053 11.144 0.152 107 1HB ASP 14 1HB ASP 14 -1.908 10.433 2.213 108 2HB ASP 14 2HB ASP 14 -1.849 11.805 1.119 109 H SER 15 H SER 15 -1.892 11.224 -0.983 110 HA SER 15 HA SER 15 -1.255 8.539 -2.174 111 1HB SER 15 2HB SER 15 -2.415 10.221 -3.731 112 2HB SER 15 1HB SER 15 -1.035 11.290 -3.509 113 HG SER 15 HG SER 15 -0.080 8.871 -3.979 114 H SER 16 H SER 16 -0.161 9.539 0.179 115 HA SER 16 HA SER 16 2.648 10.270 -0.560 116 1HB SER 16 2HB SER 16 1.504 12.105 0.703 117 2HB SER 16 1HB SER 16 1.139 10.975 2.013 118 HG SER 16 HG SER 16 3.724 10.762 1.319 119 H ASN 17 H ASN 17 0.653 8.648 1.866 120 HA ASN 17 HA ASN 17 2.954 6.857 2.506 121 1HB ASN 17 1HB ASN 17 0.376 7.441 4.017 122 2HB ASN 17 2HB ASN 17 1.608 6.319 4.561 123 1HD2 ASN 17 1HD2 ASN 17 3.258 8.844 3.032 124 2HD2 ASN 17 2HD2 ASN 17 3.564 9.804 4.391 125 H LEU 18 H LEU 18 1.397 6.631 0.121 126 HA LEU 18 HA LEU 18 0.056 3.982 0.470 127 1HB LEU 18 1HB LEU 18 -1.300 5.916 -0.588 128 2HB LEU 18 2HB LEU 18 -0.126 5.940 -1.896 129 HG LEU 18 HG LEU 18 -2.198 4.722 -2.517 130 1HD1 LEU 18 1HD1 LEU 18 -1.236 2.699 -3.443 131 2HD1 LEU 18 2HD1 LEU 18 0.156 2.835 -2.401 132 3HD1 LEU 18 3HD1 LEU 18 -0.125 4.045 -3.639 133 1HD2 LEU 18 1HD2 LEU 18 -2.805 3.823 -0.288 134 2HD2 LEU 18 2HD2 LEU 18 -1.440 2.723 -0.346 135 3HD2 LEU 18 3HD2 LEU 18 -2.758 2.553 -1.491 136 H LYS 19 H LYS 19 1.942 5.836 -1.900 137 HA LYS 19 HA LYS 19 3.077 3.764 -3.380 138 1HB LYS 19 1HB LYS 19 4.622 6.233 -2.433 139 2HB LYS 19 2HB LYS 19 4.924 5.336 -3.903 140 1HG LYS 19 2HG LYS 19 2.407 6.958 -3.308 141 2HG LYS 19 1HG LYS 19 3.729 7.485 -4.319 142 1HD LYS 19 2HD LYS 19 3.295 5.546 -5.861 143 2HD LYS 19 1HD LYS 19 1.922 5.093 -4.865 144 1HE LYS 19 2HE LYS 19 0.855 7.294 -5.297 145 2HE LYS 19 1HE LYS 19 2.235 7.782 -6.272 146 1HZ LYS 19 1HZ LYS 19 1.323 5.306 -7.201 147 2HZ LYS 19 2HZ LYS 19 1.323 6.806 -7.998 148 3HZ LYS 19 3HZ LYS 19 -0.011 6.345 -7.059 149 H THR 20 H THR 20 4.446 5.326 -0.587 150 HA THR 20 HA THR 20 6.656 3.650 -0.103 151 HB THR 20 HB THR 20 6.540 4.621 2.273 152 HG1 THR 20 HG1 THR 20 4.596 5.087 2.877 153 1HG2 THR 20 1HG2 THR 20 7.374 6.136 0.364 154 2HG2 THR 20 2HG2 THR 20 6.570 7.019 1.653 155 3HG2 THR 20 3HG2 THR 20 5.722 6.693 0.153 156 H HIS 21 H HIS 21 3.345 3.448 1.157 157 HA HIS 21 HA HIS 21 3.528 1.380 2.972 158 1HB HIS 21 1HB HIS 21 1.361 2.459 2.484 159 2HB HIS 21 2HB HIS 21 1.313 1.778 0.883 160 HD1 HIS 21 HD1 HIS 21 1.105 0.550 4.413 161 HD2 HIS 21 HD2 HIS 21 0.337 -0.705 0.607 162 HE1 HIS 21 HE1 HIS 21 -0.078 -1.615 4.618 163 H ILE 22 H ILE 22 2.604 0.640 -0.412 164 HA ILE 22 HA ILE 22 3.037 -2.121 -0.322 165 HB ILE 22 HB ILE 22 3.596 -0.246 -2.684 166 1HG1 ILE 22 2HG1 ILE 22 1.097 -1.647 -2.989 167 2HG1 ILE 22 1HG1 ILE 22 1.101 -1.049 -1.351 168 1HG2 ILE 22 1HG2 ILE 22 3.164 -2.242 -4.112 169 2HG2 ILE 22 2HG2 ILE 22 2.995 -3.243 -2.681 170 3HG2 ILE 22 3HG2 ILE 22 4.547 -2.520 -3.076 171 1HD1 ILE 22 1HD ILE 22 1.624 1.226 -2.214 172 2HD1 ILE 22 2HD ILE 22 0.118 0.606 -2.875 173 3HD1 ILE 22 3HD ILE 22 1.578 0.611 -3.854 174 H LYS 23 H LYS 23 5.357 0.154 -1.664 175 HA LYS 23 HA LYS 23 7.588 -1.272 -2.100 176 1HB LYS 23 1HB LYS 23 7.420 1.453 -0.761 177 2HB LYS 23 2HB LYS 23 8.891 0.801 -1.468 178 1HG LYS 23 2HG LYS 23 7.861 0.673 -3.660 179 2HG LYS 23 1HG LYS 23 6.291 1.135 -3.041 180 1HD LYS 23 2HD LYS 23 7.356 3.331 -2.266 181 2HD LYS 23 1HD LYS 23 8.808 2.856 -3.116 182 1HE LYS 23 2HE LYS 23 6.057 3.177 -4.389 183 2HE LYS 23 1HE LYS 23 7.385 4.318 -4.531 184 1HZ LYS 23 1HZ LYS 23 8.335 1.794 -5.252 185 2HZ LYS 23 2HZ LYS 23 8.135 3.169 -6.229 186 3HZ LYS 23 3HZ LYS 23 6.867 2.051 -6.066 187 H THR 24 H THR 24 6.975 0.008 1.183 188 HA THR 24 HA THR 24 9.032 -1.932 2.141 189 HB THR 24 HB THR 24 9.420 -0.260 4.045 190 HG1 THR 24 HG1 THR 24 7.302 0.925 2.589 191 1HG2 THR 24 1HG2 THR 24 9.463 1.073 1.274 192 2HG2 THR 24 2HG2 THR 24 10.742 0.011 1.847 193 3HG2 THR 24 3HG2 THR 24 10.425 1.533 2.666 194 H LYS 25 H LYS 25 6.086 -2.492 1.969 195 HA LYS 25 HA LYS 25 5.731 -3.369 4.811 196 1HB LYS 25 1HB LYS 25 3.485 -2.473 2.930 197 2HB LYS 25 2HB LYS 25 3.273 -3.120 4.549 198 1HG LYS 25 2HG LYS 25 4.865 -0.591 4.108 199 2HG LYS 25 1HG LYS 25 3.127 -0.555 4.216 200 1HD LYS 25 2HD LYS 25 3.697 -0.119 6.415 201 2HD LYS 25 1HD LYS 25 3.494 -1.855 6.490 202 1HE LYS 25 2HE LYS 25 5.918 -2.202 6.408 203 2HE LYS 25 1HE LYS 25 6.189 -0.493 6.075 204 1HZ LYS 25 1HZ LYS 25 6.226 -0.131 8.215 205 2HZ LYS 25 2HZ LYS 25 5.970 -1.780 8.529 206 3HZ LYS 25 3HZ LYS 25 4.644 -0.723 8.386 207 H HIS 26 H HIS 26 5.287 -3.927 1.409 208 HA HIS 26 HA HIS 26 4.528 -6.750 1.942 209 1HB HIS 26 1HB HIS 26 4.085 -4.959 -0.480 210 2HB HIS 26 2HB HIS 26 3.644 -6.658 -0.422 211 HD1 HIS 26 HD1 HIS 26 2.449 -6.928 2.264 212 HD2 HIS 26 HD2 HIS 26 1.676 -3.587 0.034 213 HE1 HIS 26 HE1 HIS 26 0.364 -5.975 3.155 214 H SER 27 H SER 27 6.923 -4.731 0.391 215 HA SER 27 HA SER 27 8.161 -7.106 -0.905 216 1HB SER 27 2HB SER 27 9.183 -4.224 -0.810 217 2HB SER 27 1HB SER 27 9.735 -5.498 -1.896 218 HG SER 27 HG SER 27 8.112 -5.052 -3.106 219 H LYS 28 H LYS 28 7.949 -7.403 1.782 220 HA LYS 28 HA LYS 28 10.767 -7.277 2.765 221 1HB LYS 28 1HB LYS 28 8.177 -6.856 4.322 222 2HB LYS 28 2HB LYS 28 9.716 -7.174 5.106 223 1HG LYS 28 2HG LYS 28 9.195 -4.831 3.251 224 2HG LYS 28 1HG LYS 28 9.116 -4.749 4.999 225 1HD LYS 28 2HD LYS 28 11.541 -5.676 5.003 226 2HD LYS 28 1HD LYS 28 11.568 -5.332 3.283 227 1HE LYS 28 2HE LYS 28 11.044 -3.296 5.481 228 2HE LYS 28 1HE LYS 28 12.514 -3.435 4.533 229 1HZ LYS 28 1HZ LYS 28 10.186 -2.040 3.927 230 2HZ LYS 28 2HZ LYS 28 10.360 -3.267 2.770 231 3HZ LYS 28 3HZ LYS 28 11.617 -2.150 3.015 232 H GLU 29 H GLU 29 11.556 -9.031 3.717 233 HA GLU 29 HA GLU 29 9.832 -11.478 3.927 234 1HB GLU 29 1HB GLU 29 12.728 -11.254 2.937 235 2HB GLU 29 2HB GLU 29 11.941 -12.778 3.280 236 1HG GLU 29 2HG GLU 29 11.543 -12.712 1.018 237 2HG GLU 29 1HG GLU 29 10.125 -11.833 1.532 238 H LYS 30 H LYS 30 10.072 -9.727 5.897 239 HA LYS 30 HA LYS 30 11.879 -11.024 7.892 240 1HB LYS 30 1HB LYS 30 11.093 -8.079 7.634 241 2HB LYS 30 2HB LYS 30 11.975 -8.731 9.007 242 1HG LYS 30 2HG LYS 30 12.929 -8.846 6.105 243 2HG LYS 30 1HG LYS 30 13.427 -7.621 7.240 244 1HD LYS 30 2HD LYS 30 13.921 -10.621 7.626 245 2HD LYS 30 1HD LYS 30 15.090 -9.499 6.983 246 1HE LYS 30 2HE LYS 30 13.867 -9.248 9.777 247 2HE LYS 30 1HE LYS 30 15.440 -9.932 9.422 248 1HZ LYS 30 1HZ LYS 30 15.292 -7.469 8.139 249 2HZ LYS 30 2HZ LYS 30 16.281 -7.923 9.441 250 3HZ LYS 30 3HZ LYS 30 14.752 -7.243 9.733 Start of MODEL 6 1 1H LYS 1 1H LYS 1 -10.776 8.180 -7.543 2 2H LYS 1 2H LYS 1 -11.856 7.206 -8.415 3 3H LYS 1 3H LYS 1 -10.240 7.333 -8.915 4 HA LYS 1 HA LYS 1 -11.391 5.486 -7.168 5 1HB LYS 1 2HB LYS 1 -8.487 6.018 -7.936 6 2HB LYS 1 1HB LYS 1 -9.037 4.548 -7.175 7 1HG LYS 1 2HG LYS 1 -10.774 4.872 -9.403 8 2HG LYS 1 1HG LYS 1 -9.221 5.419 -9.994 9 1HD LYS 1 2HD LYS 1 -9.385 3.042 -10.452 10 2HD LYS 1 1HD LYS 1 -8.181 3.261 -9.199 11 1HE LYS 1 2HE LYS 1 -9.721 1.377 -8.648 12 2HE LYS 1 1HE LYS 1 -9.892 2.651 -7.458 13 1HZ LYS 1 1HZ LYS 1 -11.853 1.546 -9.076 14 2HZ LYS 1 2HZ LYS 1 -11.642 3.145 -9.602 15 3HZ LYS 1 3HZ LYS 1 -12.003 2.834 -7.976 16 H THR 2 H THR 2 -9.887 4.684 -5.313 17 HA THR 2 HA THR 2 -9.545 6.913 -3.338 18 HB THR 2 HB THR 2 -10.387 3.981 -2.875 19 HG1 THR 2 HG1 THR 2 -12.264 4.829 -3.274 20 1HG2 THR 2 1HG2 THR 2 -10.410 6.380 -0.943 21 2HG2 THR 2 2HG2 THR 2 -9.291 5.034 -0.784 22 3HG2 THR 2 3HG2 THR 2 -11.004 4.769 -0.583 23 H TYR 3 H TYR 3 -8.045 6.053 -1.504 24 HA TYR 3 HA TYR 3 -5.547 5.074 -2.806 25 1HB TYR 3 1HB TYR 3 -5.861 6.603 -0.175 26 2HB TYR 3 2HB TYR 3 -4.353 6.266 -1.004 27 HD1 TYR 3 HD1 TYR 3 -7.623 8.035 -1.413 28 HD2 TYR 3 HD2 TYR 3 -3.562 7.773 -2.666 29 HE1 TYR 3 HE1 TYR 3 -7.889 10.093 -2.698 30 HE2 TYR 3 HE2 TYR 3 -3.846 9.846 -3.963 31 HH TYR 3 HH TYR 3 -6.918 11.596 -4.007 32 H GLN 4 H GLN 4 -6.199 2.887 -2.642 33 HA GLN 4 HA GLN 4 -6.012 1.739 0.126 34 1HB GLN 4 1HB GLN 4 -8.292 1.470 -0.815 35 2HB GLN 4 2HB GLN 4 -7.621 0.725 -2.261 36 1HG GLN 4 2HG GLN 4 -6.774 -1.178 -0.913 37 2HG GLN 4 1HG GLN 4 -7.350 -0.413 0.561 38 1HE2 GLN 4 1HE2 GLN 4 -9.208 -1.408 1.242 39 2HE2 GLN 4 2HE2 GLN 4 -10.450 -1.971 0.231 40 H CYS 5 H CYS 5 -4.967 -0.250 0.310 41 HA CYS 5 HA CYS 5 -2.543 -0.532 -1.177 42 1HB CYS 5 1HB CYS 5 -2.738 -1.252 1.130 43 2HB CYS 5 2HB CYS 5 -3.950 -2.460 0.695 44 H GLN 6 H GLN 6 -1.859 -2.563 -2.227 45 HA GLN 6 HA GLN 6 -4.004 -3.765 -3.947 46 1HB GLN 6 1HB GLN 6 -1.136 -3.153 -4.776 47 2HB GLN 6 2HB GLN 6 -2.440 -3.680 -5.824 48 1HG GLN 6 2HG GLN 6 -3.645 -1.555 -5.474 49 2HG GLN 6 1HG GLN 6 -2.438 -1.023 -4.316 50 1HE2 GLN 6 2HE2 GLN 6 -0.647 -2.600 -6.668 51 2HE2 GLN 6 1HE2 GLN 6 -0.311 -1.267 -7.662 52 H TYR 7 H TYR 7 -2.609 -4.633 -1.411 53 HA TYR 7 HA TYR 7 -1.822 -7.327 -2.393 54 1HB TYR 7 1HB TYR 7 -0.241 -5.570 -0.537 55 2HB TYR 7 2HB TYR 7 0.119 -7.278 -0.754 56 HD1 TYR 7 HD1 TYR 7 0.544 -8.089 -3.174 57 HD2 TYR 7 HD2 TYR 7 0.578 -3.964 -2.105 58 HE1 TYR 7 HE1 TYR 7 1.766 -7.565 -5.229 59 HE2 TYR 7 HE2 TYR 7 1.794 -3.453 -4.172 60 HH TYR 7 HH TYR 7 2.818 -4.253 -5.947 61 H CYS 8 H CYS 8 -2.440 -5.528 0.629 62 HA CYS 8 HA CYS 8 -3.479 -8.087 1.788 63 1HB CYS 8 1HB CYS 8 -3.097 -7.087 3.965 64 2HB CYS 8 2HB CYS 8 -1.642 -7.100 3.019 65 H GLU 9 H GLU 9 -4.182 -4.658 2.235 66 HA GLU 9 HA GLU 9 -6.584 -4.031 1.404 67 1HB GLU 9 1HB GLU 9 -8.366 -4.821 2.994 68 2HB GLU 9 2HB GLU 9 -7.721 -6.145 2.078 69 1HG GLU 9 2HG GLU 9 -6.166 -6.594 4.187 70 2HG GLU 9 1HG GLU 9 -7.151 -5.414 5.012 71 H LEU 10 H LEU 10 -4.601 -2.593 2.425 72 HA LEU 10 HA LEU 10 -5.559 -1.470 5.034 73 1HB LEU 10 1HB LEU 10 -3.157 -2.135 4.955 74 2HB LEU 10 2HB LEU 10 -2.896 -1.099 3.555 75 HG LEU 10 HG LEU 10 -4.101 0.251 5.972 76 1HD1 LEU 10 1HD1 LEU 10 -1.928 0.476 7.104 77 2HD1 LEU 10 2HD1 LEU 10 -1.166 -0.584 5.936 78 3HD1 LEU 10 3HD1 LEU 10 -2.385 -1.213 7.029 79 1HD2 LEU 10 1HD2 LEU 10 -3.450 1.507 3.867 80 2HD2 LEU 10 2HD2 LEU 10 -1.794 0.989 4.096 81 3HD2 LEU 10 3HD2 LEU 10 -2.548 2.058 5.262 82 H ARG 11 H ARG 11 -5.830 0.803 5.126 83 HA ARG 11 HA ARG 11 -6.485 2.076 2.505 84 1HB ARG 11 1HB ARG 11 -8.238 3.341 3.851 85 2HB ARG 11 2HB ARG 11 -8.523 1.618 3.675 86 1HG ARG 11 2HG ARG 11 -7.484 1.215 5.921 87 2HG ARG 11 1HG ARG 11 -7.208 2.935 6.105 88 1HD ARG 11 2HD ARG 11 -9.624 3.350 6.186 89 2HD ARG 11 1HD ARG 11 -9.952 1.665 5.777 90 HE ARG 11 HE ARG 11 -8.842 1.014 7.906 91 1HH1 ARG 11 2HH2 ARG 11 -9.321 4.422 7.632 92 2HH1 ARG 11 1HH2 ARG 11 -9.679 4.612 9.315 93 1HH2 ARG 11 1HH1 ARG 11 -9.523 1.191 9.976 94 2HH2 ARG 11 2HH1 ARG 11 -9.783 2.756 10.673 95 H SER 12 H SER 12 -6.087 4.113 2.115 96 HA SER 12 HA SER 12 -4.545 5.788 4.022 97 1HB SER 12 2HB SER 12 -3.949 5.332 1.038 98 2HB SER 12 1HB SER 12 -3.077 6.466 2.085 99 HG SER 12 HG SER 12 -2.742 3.845 1.842 100 H ALA 13 H ALA 13 -4.469 8.069 2.849 101 HA ALA 13 HA ALA 13 -7.213 8.693 1.811 102 1HB ALA 13 1HB ALA 13 -6.942 9.442 4.169 103 2HB ALA 13 2HB ALA 13 -7.074 10.826 3.095 104 3HB ALA 13 3HB ALA 13 -5.501 10.346 3.724 105 H ASP 14 H ASP 14 -3.822 9.540 1.873 106 HA ASP 14 HA ASP 14 -4.153 10.953 -0.738 107 1HB ASP 14 1HB ASP 14 -3.822 12.584 1.008 108 2HB ASP 14 2HB ASP 14 -2.501 11.674 1.703 109 H SER 15 H SER 15 -2.206 11.118 -1.987 110 HA SER 15 HA SER 15 -0.510 8.651 -1.878 111 1HB SER 15 2HB SER 15 -1.996 8.664 -3.860 112 2HB SER 15 1HB SER 15 -1.441 10.288 -4.304 113 HG SER 15 HG SER 15 0.233 9.377 -5.155 114 H SER 16 H SER 16 2.427 10.767 -2.194 115 HA SER 16 HA SER 16 1.273 8.074 -2.675 116 1HB SER 16 2HB SER 16 4.092 9.198 -2.792 117 2HB SER 16 1HB SER 16 3.705 7.506 -3.110 118 HG SER 16 HG SER 16 1.934 8.863 -4.434 119 H ASN 17 H ASN 17 0.464 8.724 -0.294 120 HA ASN 17 HA ASN 17 2.396 7.686 1.734 121 1HB ASN 17 1HB ASN 17 1.084 9.832 2.165 122 2HB ASN 17 2HB ASN 17 -0.395 8.884 2.113 123 1HD2 ASN 17 1HD2 ASN 17 -1.113 8.278 4.136 124 2HD2 ASN 17 2HD2 ASN 17 -0.120 8.016 5.489 125 H LEU 18 H LEU 18 0.692 6.433 -0.463 126 HA LEU 18 HA LEU 18 -0.616 4.197 1.012 127 1HB LEU 18 1HB LEU 18 -2.007 5.625 -0.598 128 2HB LEU 18 2HB LEU 18 -0.882 5.232 -1.894 129 HG LEU 18 HG LEU 18 -2.997 3.534 -0.517 130 1HD1 LEU 18 1HD1 LEU 18 -3.519 4.834 -2.570 131 2HD1 LEU 18 2HD1 LEU 18 -3.649 3.109 -2.879 132 3HD1 LEU 18 3HD1 LEU 18 -2.244 4.002 -3.428 133 1HD2 LEU 18 1HD2 LEU 18 -2.192 1.510 -1.655 134 2HD2 LEU 18 2HD2 LEU 18 -1.062 2.042 -0.431 135 3HD2 LEU 18 3HD2 LEU 18 -0.734 2.358 -2.132 136 H LYS 19 H LYS 19 1.303 5.189 -1.756 137 HA LYS 19 HA LYS 19 2.442 2.710 -2.469 138 1HB LYS 19 1HB LYS 19 3.305 5.592 -2.684 139 2HB LYS 19 2HB LYS 19 4.486 4.368 -3.096 140 1HG LYS 19 2HG LYS 19 3.283 5.067 -5.111 141 2HG LYS 19 1HG LYS 19 2.918 3.394 -4.759 142 1HD LYS 19 2HD LYS 19 0.743 4.135 -3.683 143 2HD LYS 19 1HD LYS 19 1.110 5.786 -4.159 144 1HE LYS 19 2HE LYS 19 0.780 3.402 -6.043 145 2HE LYS 19 1HE LYS 19 -0.395 4.680 -5.805 146 1HZ LYS 19 1HZ LYS 19 1.787 4.630 -7.537 147 2HZ LYS 19 2HZ LYS 19 2.043 5.880 -6.418 148 3HZ LYS 19 3HZ LYS 19 0.619 5.849 -7.339 149 H THR 20 H THR 20 3.486 5.157 -0.124 150 HA THR 20 HA THR 20 5.822 4.133 0.885 151 HB THR 20 HB THR 20 3.492 5.307 2.529 152 HG1 THR 20 HG1 THR 20 5.579 6.884 1.885 153 1HG2 THR 20 1HG2 THR 20 5.437 4.323 3.934 154 2HG2 THR 20 2HG2 THR 20 5.311 6.069 4.051 155 3HG2 THR 20 3HG2 THR 20 6.535 5.344 3.023 156 H HIS 21 H HIS 21 2.558 3.164 1.915 157 HA HIS 21 HA HIS 21 3.304 1.162 3.791 158 1HB HIS 21 1HB HIS 21 1.000 1.879 3.799 159 2HB HIS 21 2HB HIS 21 0.805 1.593 2.082 160 HD1 HIS 21 HD1 HIS 21 1.109 -0.388 5.253 161 HD2 HIS 21 HD2 HIS 21 0.064 -0.943 1.347 162 HE1 HIS 21 HE1 HIS 21 0.176 -2.677 5.101 163 H ILE 22 H ILE 22 2.108 0.705 0.525 164 HA ILE 22 HA ILE 22 2.544 -1.966 0.071 165 HB ILE 22 HB ILE 22 2.942 0.396 -1.822 166 1HG1 ILE 22 2HG1 ILE 22 0.612 -1.549 -1.476 167 2HG1 ILE 22 1HG1 ILE 22 0.663 0.048 -0.758 168 1HG2 ILE 22 1HG2 ILE 22 4.139 -1.567 -2.761 169 2HG2 ILE 22 2HG2 ILE 22 2.692 -1.267 -3.689 170 3HG2 ILE 22 3HG2 ILE 22 2.723 -2.566 -2.506 171 1HD1 ILE 22 1HD ILE 22 0.708 -0.532 -3.753 172 2HD1 ILE 22 2HD ILE 22 0.790 1.063 -3.033 173 3HD1 ILE 22 3HD ILE 22 -0.656 0.081 -2.852 174 H LYS 23 H LYS 23 4.870 0.467 -0.805 175 HA LYS 23 HA LYS 23 7.058 -0.857 -1.624 176 1HB LYS 23 1HB LYS 23 7.075 1.501 -1.598 177 2HB LYS 23 2HB LYS 23 6.722 1.593 0.109 178 1HG LYS 23 2HG LYS 23 9.048 2.252 -0.391 179 2HG LYS 23 1HG LYS 23 8.991 0.869 0.675 180 1HD LYS 23 2HD LYS 23 9.492 -0.641 -1.237 181 2HD LYS 23 1HD LYS 23 9.425 0.718 -2.347 182 1HE LYS 23 2HE LYS 23 11.783 0.172 -1.743 183 2HE LYS 23 1HE LYS 23 11.353 1.767 -1.151 184 1HZ LYS 23 1HZ LYS 23 10.681 -0.110 0.814 185 2HZ LYS 23 2HZ LYS 23 11.836 1.128 0.873 186 3HZ LYS 23 3HZ LYS 23 12.271 -0.415 0.306 187 H THR 24 H THR 24 6.695 0.029 1.738 188 HA THR 24 HA THR 24 8.797 -1.571 2.702 189 HB THR 24 HB THR 24 6.503 -0.346 4.310 190 HG1 THR 24 HG1 THR 24 7.256 1.195 3.046 191 1HG2 THR 24 1HG2 THR 24 9.503 -0.693 4.924 192 2HG2 THR 24 2HG2 THR 24 8.251 -1.714 5.608 193 3HG2 THR 24 3HG2 THR 24 8.299 -0.007 6.000 194 H LYS 25 H LYS 25 5.405 -2.248 2.967 195 HA LYS 25 HA LYS 25 6.029 -4.750 4.427 196 1HB LYS 25 1HB LYS 25 3.384 -3.448 3.780 197 2HB LYS 25 2HB LYS 25 3.599 -4.861 4.809 198 1HG LYS 25 2HG LYS 25 4.304 -3.648 6.580 199 2HG LYS 25 1HG LYS 25 5.387 -2.649 5.633 200 1HD LYS 25 2HD LYS 25 3.355 -1.361 4.810 201 2HD LYS 25 1HD LYS 25 2.380 -2.317 5.920 202 1HE LYS 25 2HE LYS 25 3.630 -1.448 7.843 203 2HE LYS 25 1HE LYS 25 4.734 -0.594 6.771 204 1HZ LYS 25 1HZ LYS 25 3.362 1.094 6.757 205 2HZ LYS 25 2HZ LYS 25 2.285 0.267 7.778 206 3HZ LYS 25 3HZ LYS 25 2.130 0.137 6.090 207 H HIS 26 H HIS 26 5.536 -4.019 1.170 208 HA HIS 26 HA HIS 26 4.793 -6.881 0.676 209 1HB HIS 26 1HB HIS 26 3.820 -4.450 -0.867 210 2HB HIS 26 2HB HIS 26 3.508 -6.118 -1.314 211 HD1 HIS 26 HD1 HIS 26 2.686 -7.350 1.277 212 HD2 HIS 26 HD2 HIS 26 1.497 -3.568 0.322 213 HE1 HIS 26 HE1 HIS 26 0.679 -6.895 2.632 214 H SER 27 H SER 27 6.559 -4.114 -0.590 215 HA SER 27 HA SER 27 8.119 -6.055 -2.279 216 1HB SER 27 2HB SER 27 8.370 -4.173 -3.942 217 2HB SER 27 1HB SER 27 6.679 -4.609 -3.668 218 HG SER 27 HG SER 27 7.975 -2.316 -3.077 219 H LYS 28 H LYS 28 9.011 -5.502 0.328 220 HA LYS 28 HA LYS 28 11.638 -4.265 -0.321 221 1HB LYS 28 1HB LYS 28 10.093 -2.566 0.848 222 2HB LYS 28 2HB LYS 28 10.169 -3.586 2.277 223 1HG LYS 28 2HG LYS 28 12.539 -2.308 0.845 224 2HG LYS 28 1HG LYS 28 11.744 -1.610 2.237 225 1HD LYS 28 2HD LYS 28 12.398 -3.635 3.581 226 2HD LYS 28 1HD LYS 28 13.300 -4.227 2.195 227 1HE LYS 28 2HE LYS 28 14.675 -2.169 2.153 228 2HE LYS 28 1HE LYS 28 13.825 -1.575 3.568 229 1HZ LYS 28 1HZ LYS 28 14.697 -4.170 4.115 230 2HZ LYS 28 2HZ LYS 28 15.196 -2.709 4.824 231 3HZ LYS 28 3HZ LYS 28 16.004 -3.307 3.457 232 H GLU 29 H GLU 29 9.824 -5.687 2.248 233 HA GLU 29 HA GLU 29 12.097 -7.504 2.951 234 1HB GLU 29 1HB GLU 29 11.109 -7.585 5.208 235 2HB GLU 29 2HB GLU 29 11.458 -5.939 4.714 236 1HG GLU 29 2HG GLU 29 8.975 -5.792 3.945 237 2HG GLU 29 1HG GLU 29 8.734 -7.308 4.782 238 H LYS 30 H LYS 30 8.623 -7.434 2.551 239 HA LYS 30 HA LYS 30 7.120 -9.306 2.848 240 1HB LYS 30 1HB LYS 30 7.126 -8.247 0.677 241 2HB LYS 30 2HB LYS 30 8.417 -9.304 0.104 242 1HG LYS 30 2HG LYS 30 6.330 -10.120 -0.791 243 2HG LYS 30 1HG LYS 30 6.859 -11.271 0.416 244 1HD LYS 30 2HD LYS 30 5.299 -10.240 2.076 245 2HD LYS 30 1HD LYS 30 4.791 -9.073 0.864 246 1HE LYS 30 2HE LYS 30 4.013 -10.961 -0.587 247 2HE LYS 30 1HE LYS 30 4.489 -12.098 0.666 248 1HZ LYS 30 1HZ LYS 30 2.899 -10.118 1.829 249 2HZ LYS 30 2HZ LYS 30 2.573 -11.777 1.647 250 3HZ LYS 30 3HZ LYS 30 2.110 -10.680 0.433 Start of MODEL 7 1 1H LYS 1 1H LYS 1 -12.287 9.703 -3.326 2 2H LYS 1 2H LYS 1 -12.916 10.688 -2.092 3 3H LYS 1 3H LYS 1 -11.972 9.333 -1.696 4 HA LYS 1 HA LYS 1 -10.490 10.933 -3.449 5 1HB LYS 1 2HB LYS 1 -11.739 12.350 -1.062 6 2HB LYS 1 1HB LYS 1 -10.347 12.982 -1.911 7 1HG LYS 1 2HG LYS 1 -11.591 13.171 -4.006 8 2HG LYS 1 1HG LYS 1 -12.981 12.353 -3.322 9 1HD LYS 1 2HD LYS 1 -11.901 15.004 -2.271 10 2HD LYS 1 1HD LYS 1 -13.189 14.888 -3.452 11 1HE LYS 1 2HE LYS 1 -14.535 13.532 -1.798 12 2HE LYS 1 1HE LYS 1 -13.268 13.768 -0.602 13 1HZ LYS 1 1HZ LYS 1 -13.896 16.251 -1.708 14 2HZ LYS 1 2HZ LYS 1 -14.134 15.704 -0.114 15 3HZ LYS 1 3HZ LYS 1 -15.350 15.488 -1.278 16 H THR 2 H THR 2 -10.351 8.541 -2.043 17 HA THR 2 HA THR 2 -8.018 9.014 -0.241 18 HB THR 2 HB THR 2 -10.262 6.954 0.211 19 HG1 THR 2 HG1 THR 2 -9.844 8.901 2.065 20 1HG2 THR 2 1HG2 THR 2 -8.012 6.295 1.272 21 2HG2 THR 2 2HG2 THR 2 -9.246 6.676 2.449 22 3HG2 THR 2 3HG2 THR 2 -8.005 7.858 2.068 23 H TYR 3 H TYR 3 -6.829 6.908 0.047 24 HA TYR 3 HA TYR 3 -6.643 5.398 -2.539 25 1HB TYR 3 1HB TYR 3 -4.465 6.586 -0.793 26 2HB TYR 3 2HB TYR 3 -4.124 5.278 -1.907 27 HD1 TYR 3 HD1 TYR 3 -5.792 8.666 -1.830 28 HD2 TYR 3 HD2 TYR 3 -3.677 5.785 -4.157 29 HE1 TYR 3 HE1 TYR 3 -5.704 10.226 -3.698 30 HE2 TYR 3 HE2 TYR 3 -3.596 7.348 -6.018 31 HH TYR 3 HH TYR 3 -5.289 10.425 -5.920 32 H GLN 4 H GLN 4 -6.222 3.242 -2.456 33 HA GLN 4 HA GLN 4 -6.032 1.907 0.202 34 1HB GLN 4 1HB GLN 4 -8.381 1.870 -0.335 35 2HB GLN 4 2HB GLN 4 -8.055 1.399 -2.003 36 1HG GLN 4 2HG GLN 4 -7.438 -0.823 -1.362 37 2HG GLN 4 1HG GLN 4 -7.331 -0.387 0.340 38 1HE2 GLN 4 2HE2 GLN 4 -8.980 -1.434 1.323 39 2HE2 GLN 4 1HE2 GLN 4 -10.615 -1.422 0.849 40 H CYS 5 H CYS 5 -5.349 -0.289 0.112 41 HA CYS 5 HA CYS 5 -3.351 -0.778 -2.025 42 1HB CYS 5 1HB CYS 5 -2.604 -0.795 0.360 43 2HB CYS 5 2HB CYS 5 -3.736 -2.111 0.669 44 H GLN 6 H GLN 6 -3.337 -2.573 -3.226 45 HA GLN 6 HA GLN 6 -5.652 -4.464 -2.997 46 1HB GLN 6 1HB GLN 6 -4.176 -3.526 -5.509 47 2HB GLN 6 2HB GLN 6 -5.542 -4.625 -5.489 48 1HG GLN 6 2HG GLN 6 -5.630 -1.711 -4.576 49 2HG GLN 6 1HG GLN 6 -6.229 -2.293 -6.112 50 1HE2 GLN 6 1HE2 GLN 6 -8.382 -2.953 -6.168 51 2HE2 GLN 6 2HE2 GLN 6 -9.335 -3.238 -4.796 52 H TYR 7 H TYR 7 -3.445 -4.824 -1.585 53 HA TYR 7 HA TYR 7 -2.172 -7.251 -2.775 54 1HB TYR 7 1HB TYR 7 -0.857 -5.099 -1.032 55 2HB TYR 7 2HB TYR 7 -0.119 -6.649 -1.390 56 HD1 TYR 7 HD1 TYR 7 0.287 -7.260 -3.858 57 HD2 TYR 7 HD2 TYR 7 -0.646 -3.298 -2.599 58 HE1 TYR 7 HE1 TYR 7 1.173 -6.372 -5.963 59 HE2 TYR 7 HE2 TYR 7 0.236 -2.423 -4.692 60 HH TYR 7 HH TYR 7 1.645 -4.571 -7.150 61 H CYS 8 H CYS 8 -2.972 -5.415 0.117 62 HA CYS 8 HA CYS 8 -3.468 -7.985 1.578 63 1HB CYS 8 1HB CYS 8 -2.924 -6.770 3.622 64 2HB CYS 8 2HB CYS 8 -1.592 -6.794 2.506 65 H GLU 9 H GLU 9 -4.473 -4.586 1.489 66 HA GLU 9 HA GLU 9 -7.076 -4.490 1.002 67 1HB GLU 9 1HB GLU 9 -8.382 -4.807 3.114 68 2HB GLU 9 2HB GLU 9 -7.738 -6.310 2.540 69 1HG GLU 9 2HG GLU 9 -5.772 -5.925 4.239 70 2HG GLU 9 1HG GLU 9 -6.694 -4.569 4.844 71 H LEU 10 H LEU 10 -4.975 -3.703 3.682 72 HA LEU 10 HA LEU 10 -5.880 -1.595 5.004 73 1HB LEU 10 1HB LEU 10 -3.633 -2.441 5.262 74 2HB LEU 10 2HB LEU 10 -3.149 -1.818 3.685 75 HG LEU 10 HG LEU 10 -4.169 0.190 5.714 76 1HD1 LEU 10 1HD1 LEU 10 -1.362 -0.994 5.787 77 2HD1 LEU 10 2HD1 LEU 10 -2.593 -1.237 7.014 78 3HD1 LEU 10 3HD1 LEU 10 -1.936 0.368 6.727 79 1HD2 LEU 10 1HD2 LEU 10 -1.857 0.201 3.702 80 2HD2 LEU 10 2HD2 LEU 10 -2.422 1.589 4.610 81 3HD2 LEU 10 3HD2 LEU 10 -3.421 0.885 3.361 82 H ARG 11 H ARG 11 -5.882 0.631 5.001 83 HA ARG 11 HA ARG 11 -6.152 1.941 2.323 84 1HB ARG 11 1HB ARG 11 -7.702 2.427 4.894 85 2HB ARG 11 2HB ARG 11 -7.852 3.423 3.458 86 1HG ARG 11 2HG ARG 11 -8.483 1.382 2.132 87 2HG ARG 11 1HG ARG 11 -8.433 0.433 3.603 88 1HD ARG 11 2HD ARG 11 -10.225 1.798 4.598 89 2HD ARG 11 1HD ARG 11 -10.240 2.854 3.185 90 HE ARG 11 HE ARG 11 -10.951 -0.057 3.107 91 1HH1 ARG 11 2HH2 ARG 11 -10.266 1.489 0.589 92 2HH1 ARG 11 1HH2 ARG 11 -11.840 1.934 0.008 93 1HH2 ARG 11 2HH1 ARG 11 -13.378 1.221 3.077 94 2HH2 ARG 11 1HH1 ARG 11 -13.646 1.782 1.460 95 H SER 12 H SER 12 -5.499 4.032 2.157 96 HA SER 12 HA SER 12 -3.627 5.140 4.201 97 1HB SER 12 2HB SER 12 -3.337 5.106 1.132 98 2HB SER 12 1HB SER 12 -2.224 5.901 2.254 99 HG SER 12 HG SER 12 -2.274 3.380 1.539 100 H ALA 13 H ALA 13 -3.186 7.538 2.831 101 HA ALA 13 HA ALA 13 -5.891 8.814 2.996 102 1HB ALA 13 1HB ALA 13 -4.270 9.616 4.683 103 2HB ALA 13 2HB ALA 13 -4.618 10.899 3.536 104 3HB ALA 13 3HB ALA 13 -3.111 10.000 3.425 105 H ASP 14 H ASP 14 -2.762 9.442 1.442 106 HA ASP 14 HA ASP 14 -4.188 10.001 -1.132 107 1HB ASP 14 1HB ASP 14 -3.396 12.104 -0.125 108 2HB ASP 14 2HB ASP 14 -1.775 11.462 0.044 109 H SER 15 H SER 15 -2.609 9.892 -2.984 110 HA SER 15 HA SER 15 -1.613 7.335 -3.423 111 1HB SER 15 2HB SER 15 -1.947 9.130 -5.215 112 2HB SER 15 1HB SER 15 -0.472 9.914 -4.648 113 HG SER 15 HG SER 15 -0.734 7.767 -6.213 114 H SER 16 H SER 16 0.166 10.202 -2.507 115 HA SER 16 HA SER 16 2.761 9.372 -2.223 116 1HB SER 16 2HB SER 16 2.873 11.104 -0.335 117 2HB SER 16 1HB SER 16 2.099 11.687 -1.815 118 HG SER 16 HG SER 16 0.277 10.417 -0.325 119 H ASN 17 H ASN 17 0.275 9.081 0.292 120 HA ASN 17 HA ASN 17 1.973 7.707 2.149 121 1HB ASN 17 1HB ASN 17 -0.091 8.902 2.855 122 2HB ASN 17 2HB ASN 17 -1.069 7.715 2.007 123 1HD2 ASN 17 1HD2 ASN 17 1.837 6.436 3.510 124 2HD2 ASN 17 2HD2 ASN 17 1.065 5.739 4.848 125 H LEU 18 H LEU 18 -0.575 6.557 -0.053 126 HA LEU 18 HA LEU 18 -0.524 3.817 0.511 127 1HB LEU 18 1HB LEU 18 -1.856 5.223 -1.371 128 2HB LEU 18 2HB LEU 18 -0.505 4.789 -2.410 129 HG LEU 18 HG LEU 18 -2.531 2.926 -1.112 130 1HD1 LEU 18 1HD1 LEU 18 -3.245 3.967 -3.223 131 2HD1 LEU 18 2HD1 LEU 18 -2.935 2.268 -3.495 132 3HD1 LEU 18 3HD1 LEU 18 -1.766 3.458 -4.015 133 1HD2 LEU 18 1HD2 LEU 18 -1.390 1.031 -2.127 134 2HD2 LEU 18 2HD2 LEU 18 -0.409 1.766 -0.888 135 3HD2 LEU 18 3HD2 LEU 18 -0.042 2.054 -2.587 136 H LYS 19 H LYS 19 1.631 5.568 -1.700 137 HA LYS 19 HA LYS 19 3.338 3.482 -2.491 138 1HB LYS 19 1HB LYS 19 4.055 6.353 -1.764 139 2HB LYS 19 2HB LYS 19 5.159 5.234 -2.535 140 1HG LYS 19 2HG LYS 19 3.680 4.996 -4.467 141 2HG LYS 19 1HG LYS 19 2.431 5.942 -3.694 142 1HD LYS 19 2HD LYS 19 3.680 7.267 -5.402 143 2HD LYS 19 1HD LYS 19 3.796 7.965 -3.793 144 1HE LYS 19 2HE LYS 19 5.959 6.107 -4.860 145 2HE LYS 19 1HE LYS 19 5.990 7.836 -5.185 146 1HZ LYS 19 1HZ LYS 19 6.803 6.478 -2.887 147 2HZ LYS 19 2HZ LYS 19 5.496 7.475 -2.458 148 3HZ LYS 19 3HZ LYS 19 6.864 8.145 -3.201 149 H THR 20 H THR 20 3.752 5.619 0.310 150 HA THR 20 HA THR 20 5.906 4.562 1.655 151 HB THR 20 HB THR 20 3.369 5.090 3.333 152 HG1 THR 20 HG1 THR 20 4.654 7.358 2.735 153 1HG2 THR 20 1HG2 THR 20 4.971 6.328 4.738 154 2HG2 THR 20 2HG2 THR 20 6.248 6.124 3.549 155 3HG2 THR 20 3HG2 THR 20 5.643 4.737 4.439 156 H HIS 21 H HIS 21 2.598 3.499 2.019 157 HA HIS 21 HA HIS 21 3.005 1.263 3.680 158 1HB HIS 21 1HB HIS 21 0.751 2.103 3.227 159 2HB HIS 21 2HB HIS 21 0.887 1.771 1.519 160 HD1 HIS 21 HD1 HIS 21 0.752 -0.167 4.731 161 HD2 HIS 21 HD2 HIS 21 0.164 -0.703 0.733 162 HE1 HIS 21 HE1 HIS 21 -0.179 -2.449 4.466 163 H ILE 22 H ILE 22 2.427 1.027 0.184 164 HA ILE 22 HA ILE 22 3.129 -1.559 -0.354 165 HB ILE 22 HB ILE 22 3.998 0.844 -2.041 166 1HG1 ILE 22 2HG1 ILE 22 1.627 1.003 -1.645 167 2HG1 ILE 22 1HG1 ILE 22 1.900 0.539 -3.305 168 1HG2 ILE 22 1HG2 ILE 22 3.580 -2.055 -2.887 169 2HG2 ILE 22 2HG2 ILE 22 5.121 -1.217 -2.795 170 3HG2 ILE 22 3HG2 ILE 22 3.917 -0.715 -3.968 171 1HD1 ILE 22 1HD ILE 22 1.089 -1.354 -1.051 172 2HD1 ILE 22 2HD ILE 22 1.390 -1.834 -2.709 173 3HD1 ILE 22 3HD ILE 22 0.047 -0.777 -2.331 174 H LYS 23 H LYS 23 5.495 1.016 -0.738 175 HA LYS 23 HA LYS 23 7.811 -0.305 -1.123 176 1HB LYS 23 1HB LYS 23 7.234 2.140 0.583 177 2HB LYS 23 2HB LYS 23 8.884 1.619 0.295 178 1HG LYS 23 2HG LYS 23 6.885 2.156 -1.948 179 2HG LYS 23 1HG LYS 23 7.998 3.373 -1.351 180 1HD LYS 23 2HD LYS 23 9.935 1.887 -1.907 181 2HD LYS 23 1HD LYS 23 8.842 0.675 -2.538 182 1HE LYS 23 2HE LYS 23 9.020 3.494 -3.642 183 2HE LYS 23 1HE LYS 23 9.838 2.100 -4.326 184 1HZ LYS 23 1HZ LYS 23 7.204 2.925 -4.744 185 2HZ LYS 23 2HZ LYS 23 7.150 1.421 -3.958 186 3HZ LYS 23 3HZ LYS 23 8.015 1.597 -5.413 187 H THR 24 H THR 24 6.604 0.309 2.165 188 HA THR 24 HA THR 24 8.521 -1.785 3.091 189 HB THR 24 HB THR 24 8.353 -0.611 5.343 190 HG1 THR 24 HG1 THR 24 6.561 1.029 3.826 191 1HG2 THR 24 1HG2 THR 24 9.323 1.569 4.698 192 2HG2 THR 24 2HG2 THR 24 8.693 1.450 3.068 193 3HG2 THR 24 3HG2 THR 24 9.987 0.387 3.588 194 H LYS 25 H LYS 25 6.059 -2.643 2.029 195 HA LYS 25 HA LYS 25 5.107 -4.240 4.327 196 1HB LYS 25 1HB LYS 25 3.314 -2.549 2.514 197 2HB LYS 25 2HB LYS 25 2.685 -3.871 3.479 198 1HG LYS 25 2HG LYS 25 4.188 -1.481 4.650 199 2HG LYS 25 1HG LYS 25 2.457 -1.615 4.586 200 1HD LYS 25 2HD LYS 25 2.455 -3.629 5.977 201 2HD LYS 25 1HD LYS 25 4.206 -3.641 6.049 202 1HE LYS 25 2HE LYS 25 2.514 -1.327 7.071 203 2HE LYS 25 1HE LYS 25 3.124 -2.629 8.077 204 1HZ LYS 25 1HZ LYS 25 5.261 -1.658 6.595 205 2HZ LYS 25 2HZ LYS 25 5.007 -1.543 8.264 206 3HZ LYS 25 3HZ LYS 25 4.448 -0.311 7.241 207 H HIS 26 H HIS 26 5.224 -3.636 0.939 208 HA HIS 26 HA HIS 26 5.061 -6.552 0.325 209 1HB HIS 26 1HB HIS 26 3.955 -4.258 -1.408 210 2HB HIS 26 2HB HIS 26 3.791 -5.980 -1.712 211 HD1 HIS 26 HD1 HIS 26 2.551 -7.172 0.534 212 HD2 HIS 26 HD2 HIS 26 1.718 -3.237 -0.188 213 HE1 HIS 26 HE1 HIS 26 0.449 -6.678 1.737 214 H SER 27 H SER 27 5.742 -3.465 -1.068 215 HA SER 27 HA SER 27 8.026 -2.608 -1.457 216 1HB SER 27 2HB SER 27 9.661 -3.973 -2.725 217 2HB SER 27 1HB SER 27 9.183 -4.902 -1.315 218 HG SER 27 HG SER 27 8.480 -6.339 -2.646 219 H LYS 28 H LYS 28 5.965 -4.526 -3.393 220 HA LYS 28 HA LYS 28 4.548 -3.761 -5.184 221 1HB LYS 28 1HB LYS 28 5.657 -1.387 -5.149 222 2HB LYS 28 2HB LYS 28 6.957 -2.057 -6.131 223 1HG LYS 28 2HG LYS 28 5.316 -2.720 -7.875 224 2HG LYS 28 1HG LYS 28 4.024 -2.025 -6.932 225 1HD LYS 28 2HD LYS 28 6.414 -0.415 -7.933 226 2HD LYS 28 1HD LYS 28 4.924 -0.564 -8.832 227 1HE LYS 28 2HE LYS 28 4.802 1.524 -7.648 228 2HE LYS 28 1HE LYS 28 3.717 0.446 -6.795 229 1HZ LYS 28 1HZ LYS 28 5.873 1.858 -5.788 230 2HZ LYS 28 2HZ LYS 28 6.295 0.222 -5.691 231 3HZ LYS 28 3HZ LYS 28 4.863 0.773 -4.963 232 H GLU 29 H GLU 29 5.454 -5.988 -4.872 233 HA GLU 29 HA GLU 29 6.761 -7.850 -5.511 234 1HB GLU 29 1HB GLU 29 5.974 -8.531 -7.784 235 2HB GLU 29 2HB GLU 29 4.685 -7.959 -6.747 236 1HG GLU 29 2HG GLU 29 4.628 -5.784 -7.837 237 2HG GLU 29 1HG GLU 29 6.026 -6.166 -8.823 238 H LYS 30 H LYS 30 8.615 -6.198 -5.239 239 HA LYS 30 HA LYS 30 10.946 -6.345 -5.682 240 1HB LYS 30 1HB LYS 30 10.217 -6.359 -8.676 241 2HB LYS 30 2HB LYS 30 11.834 -6.394 -7.993 242 1HG LYS 30 2HG LYS 30 11.610 -8.537 -7.053 243 2HG LYS 30 1HG LYS 30 9.880 -8.593 -7.257 244 1HD LYS 30 2HD LYS 30 10.248 -8.489 -9.769 245 2HD LYS 30 1HD LYS 30 11.974 -8.624 -9.472 246 1HE LYS 30 2HE LYS 30 11.640 -10.794 -8.347 247 2HE LYS 30 1HE LYS 30 9.898 -10.645 -8.543 248 1HZ LYS 30 1HZ LYS 30 11.763 -11.663 -10.356 249 2HZ LYS 30 2HZ LYS 30 11.078 -10.269 -11.042 250 3HZ LYS 30 3HZ LYS 30 10.082 -11.544 -10.526 Start of MODEL 8 1 1H LYS 1 1H LYS 1 -13.397 7.202 -0.859 2 2H LYS 1 2H LYS 1 -14.227 7.389 -2.328 3 3H LYS 1 3H LYS 1 -14.757 8.214 -0.944 4 HA LYS 1 HA LYS 1 -12.931 9.065 -2.883 5 1HB LYS 1 2HB LYS 1 -13.103 11.181 -1.555 6 2HB LYS 1 1HB LYS 1 -14.672 10.433 -1.761 7 1HG LYS 1 2HG LYS 1 -14.447 9.396 0.549 8 2HG LYS 1 1HG LYS 1 -12.919 10.217 0.751 9 1HD LYS 1 2HD LYS 1 -14.563 11.555 1.870 10 2HD LYS 1 1HD LYS 1 -14.120 12.424 0.418 11 1HE LYS 1 2HE LYS 1 -16.183 11.517 -0.717 12 2HE LYS 1 1HE LYS 1 -16.600 10.682 0.777 13 1HZ LYS 1 1HZ LYS 1 -17.549 12.506 1.491 14 2HZ LYS 1 2HZ LYS 1 -17.134 13.316 0.055 15 3HZ LYS 1 3HZ LYS 1 -16.082 13.351 1.385 16 H THR 2 H THR 2 -11.785 6.892 -1.639 17 HA THR 2 HA THR 2 -9.342 8.075 -0.398 18 HB THR 2 HB THR 2 -9.291 5.974 1.113 19 HG1 THR 2 HG1 THR 2 -11.209 5.385 -0.671 20 1HG2 THR 2 1HG2 THR 2 -10.530 8.100 1.939 21 2HG2 THR 2 2HG2 THR 2 -11.198 6.601 2.564 22 3HG2 THR 2 3HG2 THR 2 -11.994 7.427 1.240 23 H TYR 3 H TYR 3 -7.708 6.228 -0.222 24 HA TYR 3 HA TYR 3 -7.312 4.976 -2.917 25 1HB TYR 3 1HB TYR 3 -5.410 6.325 -0.977 26 2HB TYR 3 2HB TYR 3 -4.805 4.977 -1.927 27 HD1 TYR 3 HD1 TYR 3 -6.896 8.063 -2.571 28 HD2 TYR 3 HD2 TYR 3 -3.718 5.526 -3.850 29 HE1 TYR 3 HE1 TYR 3 -6.515 9.517 -4.505 30 HE2 TYR 3 HE2 TYR 3 -3.344 6.985 -5.789 31 HH TYR 3 HH TYR 3 -4.025 8.766 -6.923 32 H GLN 4 H GLN 4 -7.020 2.812 -2.875 33 HA GLN 4 HA GLN 4 -6.826 1.451 -0.207 34 1HB GLN 4 1HB GLN 4 -9.074 1.295 -1.344 35 2HB GLN 4 2HB GLN 4 -8.296 0.510 -2.718 36 1HG GLN 4 2HG GLN 4 -9.241 -1.244 -1.378 37 2HG GLN 4 1HG GLN 4 -7.519 -1.313 -1.082 38 1HE2 GLN 4 2HE2 GLN 4 -6.978 -1.436 1.097 39 2HE2 GLN 4 1HE2 GLN 4 -7.953 -0.890 2.375 40 H CYS 5 H CYS 5 -5.705 -0.543 -0.249 41 HA CYS 5 HA CYS 5 -3.498 -0.677 -2.245 42 1HB CYS 5 1HB CYS 5 -2.854 -0.593 0.164 43 2HB CYS 5 2HB CYS 5 -3.851 -2.011 0.477 44 H GLN 6 H GLN 6 -3.084 -2.623 -3.284 45 HA GLN 6 HA GLN 6 -5.325 -4.616 -3.280 46 1HB GLN 6 1HB GLN 6 -4.883 -4.893 -5.719 47 2HB GLN 6 2HB GLN 6 -5.375 -3.273 -5.306 48 1HG GLN 6 2HG GLN 6 -2.460 -4.064 -5.775 49 2HG GLN 6 1HG GLN 6 -3.499 -3.363 -7.001 50 1HE2 GLN 6 1HE2 GLN 6 -0.983 -2.301 -5.575 51 2HE2 GLN 6 2HE2 GLN 6 -1.455 -0.782 -4.998 52 H TYR 7 H TYR 7 -3.282 -4.818 -1.577 53 HA TYR 7 HA TYR 7 -1.884 -7.293 -2.475 54 1HB TYR 7 1HB TYR 7 -0.664 -5.025 -0.802 55 2HB TYR 7 2HB TYR 7 0.172 -6.510 -1.222 56 HD1 TYR 7 HD1 TYR 7 -0.362 -6.994 -3.985 57 HD2 TYR 7 HD2 TYR 7 0.186 -3.212 -2.090 58 HE1 TYR 7 HE1 TYR 7 0.272 -6.014 -6.127 59 HE2 TYR 7 HE2 TYR 7 0.819 -2.243 -4.244 60 HH TYR 7 HH TYR 7 0.696 -2.559 -6.484 61 H CYS 8 H CYS 8 -2.712 -5.183 0.268 62 HA CYS 8 HA CYS 8 -3.528 -7.574 1.836 63 1HB CYS 8 1HB CYS 8 -2.844 -6.249 3.816 64 2HB CYS 8 2HB CYS 8 -1.485 -6.424 2.752 65 H GLU 9 H GLU 9 -4.304 -4.882 3.379 66 HA GLU 9 HA GLU 9 -6.694 -4.059 1.846 67 1HB GLU 9 1HB GLU 9 -6.854 -5.240 4.661 68 2HB GLU 9 2HB GLU 9 -8.203 -4.506 3.811 69 1HG GLU 9 2HG GLU 9 -7.955 -6.289 2.008 70 2HG GLU 9 1HG GLU 9 -6.700 -7.033 2.988 71 H LEU 10 H LEU 10 -4.661 -2.383 2.120 72 HA LEU 10 HA LEU 10 -5.204 -0.753 4.568 73 1HB LEU 10 1HB LEU 10 -2.791 -1.269 4.147 74 2HB LEU 10 2HB LEU 10 -2.904 -0.452 2.596 75 HG LEU 10 HG LEU 10 -3.740 1.649 3.947 76 1HD1 LEU 10 1HD1 LEU 10 -4.284 0.456 6.052 77 2HD1 LEU 10 2HD1 LEU 10 -3.095 1.709 6.332 78 3HD1 LEU 10 3HD1 LEU 10 -2.594 0.029 6.247 79 1HD2 LEU 10 1HD2 LEU 10 -1.560 1.610 2.929 80 2HD2 LEU 10 2HD2 LEU 10 -0.920 0.781 4.342 81 3HD2 LEU 10 3HD2 LEU 10 -1.544 2.410 4.490 82 H ARG 11 H ARG 11 -5.928 1.213 4.504 83 HA ARG 11 HA ARG 11 -6.277 2.546 1.890 84 1HB ARG 11 1HB ARG 11 -8.531 3.272 2.795 85 2HB ARG 11 2HB ARG 11 -8.414 1.670 2.138 86 1HG ARG 11 2HG ARG 11 -9.704 1.332 4.087 87 2HG ARG 11 1HG ARG 11 -8.105 0.848 4.592 88 1HD ARG 11 2HD ARG 11 -9.317 2.269 6.259 89 2HD ARG 11 1HD ARG 11 -7.787 2.978 5.800 90 HE ARG 11 HE ARG 11 -10.443 3.831 4.686 91 1HH1 ARG 11 2HH1 ARG 11 -8.700 5.116 6.959 92 2HH1 ARG 11 1HH1 ARG 11 -8.105 6.509 6.110 93 1HH2 ARG 11 1HH2 ARG 11 -9.061 5.259 2.983 94 2HH2 ARG 11 2HH2 ARG 11 -8.308 6.582 3.805 95 H SER 12 H SER 12 -6.290 4.623 1.864 96 HA SER 12 HA SER 12 -5.862 6.263 4.310 97 1HB SER 12 2HB SER 12 -3.554 5.694 3.548 98 2HB SER 12 1HB SER 12 -3.949 6.220 1.903 99 HG SER 12 HG SER 12 -3.267 7.705 4.044 100 H ALA 13 H ALA 13 -5.789 8.634 3.631 101 HA ALA 13 HA ALA 13 -8.033 9.121 1.739 102 1HB ALA 13 1HB ALA 13 -8.154 10.101 4.034 103 2HB ALA 13 2HB ALA 13 -8.099 11.363 2.811 104 3HB ALA 13 3HB ALA 13 -6.660 10.975 3.742 105 H ASP 14 H ASP 14 -4.678 9.183 1.942 106 HA ASP 14 HA ASP 14 -4.391 10.935 -0.463 107 1HB ASP 14 1HB ASP 14 -2.173 11.581 0.438 108 2HB ASP 14 2HB ASP 14 -3.398 11.908 1.650 109 H SER 15 H SER 15 -1.979 10.330 -1.263 110 HA SER 15 HA SER 15 -1.913 7.362 -1.734 111 1HB SER 15 2HB SER 15 -2.589 8.798 -3.746 112 2HB SER 15 1HB SER 15 -0.985 9.541 -3.678 113 HG SER 15 HG SER 15 -0.240 7.799 -4.560 114 H SER 16 H SER 16 -0.177 10.348 -1.363 115 HA SER 16 HA SER 16 2.450 9.942 -1.578 116 1HB SER 16 2HB SER 16 2.772 11.414 0.486 117 2HB SER 16 1HB SER 16 1.534 12.026 -0.618 118 HG SER 16 HG SER 16 0.116 11.686 0.872 119 H ASN 17 H ASN 17 0.707 8.661 1.264 120 HA ASN 17 HA ASN 17 3.183 7.396 2.229 121 1HB ASN 17 1HB ASN 17 1.874 6.592 4.120 122 2HB ASN 17 2HB ASN 17 1.475 8.274 3.858 123 1HD2 ASN 17 1HD2 ASN 17 -0.644 8.723 3.937 124 2HD2 ASN 17 2HD2 ASN 17 -1.925 7.677 3.607 125 H LEU 18 H LEU 18 0.176 6.377 0.624 126 HA LEU 18 HA LEU 18 0.408 3.613 0.862 127 1HB LEU 18 1HB LEU 18 -1.444 4.923 -0.367 128 2HB LEU 18 2HB LEU 18 -0.365 5.011 -1.751 129 HG LEU 18 HG LEU 18 -0.259 2.485 -1.789 130 1HD1 LEU 18 1HD1 LEU 18 -2.430 2.689 0.352 131 2HD1 LEU 18 2HD1 LEU 18 -0.824 2.044 0.626 132 3HD1 LEU 18 3HD1 LEU 18 -1.916 1.221 -0.455 133 1HD2 LEU 18 1HD2 LEU 18 -1.921 3.660 -3.177 134 2HD2 LEU 18 2HD2 LEU 18 -3.080 3.599 -1.859 135 3HD2 LEU 18 3HD2 LEU 18 -2.539 2.111 -2.622 136 H LYS 19 H LYS 19 2.044 5.731 -1.360 137 HA LYS 19 HA LYS 19 3.436 3.906 -3.003 138 1HB LYS 19 1HB LYS 19 3.406 6.624 -2.826 139 2HB LYS 19 2HB LYS 19 4.921 6.354 -2.000 140 1HG LYS 19 2HG LYS 19 4.258 5.304 -4.788 141 2HG LYS 19 1HG LYS 19 5.174 6.755 -4.465 142 1HD LYS 19 2HD LYS 19 7.007 5.515 -3.482 143 2HD LYS 19 1HD LYS 19 6.080 4.022 -3.468 144 1HE LYS 19 2HE LYS 19 7.653 4.030 -5.359 145 2HE LYS 19 1HE LYS 19 5.999 4.017 -5.941 146 1HZ LYS 19 1HZ LYS 19 6.823 6.686 -5.657 147 2HZ LYS 19 2HZ LYS 19 6.409 5.839 -7.069 148 3HZ LYS 19 3HZ LYS 19 8.013 5.839 -6.521 149 H THR 20 H THR 20 4.504 5.354 0.056 150 HA THR 20 HA THR 20 6.874 3.807 0.409 151 HB THR 20 HB THR 20 5.127 4.984 2.663 152 HG1 THR 20 HG1 THR 20 6.326 6.100 0.536 153 1HG2 THR 20 1HG2 THR 20 7.344 5.311 3.753 154 2HG2 THR 20 2HG2 THR 20 8.186 4.715 2.337 155 3HG2 THR 20 3HG2 THR 20 7.241 3.614 3.332 156 H HIS 21 H HIS 21 3.670 3.416 1.805 157 HA HIS 21 HA HIS 21 3.751 1.210 3.364 158 1HB HIS 21 1HB HIS 21 1.621 2.290 2.946 159 2HB HIS 21 2HB HIS 21 1.663 1.898 1.247 160 HD1 HIS 21 HD1 HIS 21 1.544 -0.030 4.471 161 HD2 HIS 21 HD2 HIS 21 0.431 -0.396 0.556 162 HE1 HIS 21 HE1 HIS 21 0.303 -2.163 4.294 163 H ILE 22 H ILE 22 3.251 0.907 -0.141 164 HA ILE 22 HA ILE 22 3.491 -1.897 -0.341 165 HB ILE 22 HB ILE 22 4.341 0.256 -2.356 166 1HG1 ILE 22 2HG1 ILE 22 1.751 -1.341 -2.356 167 2HG1 ILE 22 1HG1 ILE 22 1.854 0.153 -1.452 168 1HG2 ILE 22 1HG2 ILE 22 4.032 -1.565 -4.074 169 2HG2 ILE 22 2HG2 ILE 22 3.704 -2.712 -2.791 170 3HG2 ILE 22 3HG2 ILE 22 5.297 -1.987 -2.944 171 1HD1 ILE 22 1HD ILE 22 2.372 -0.117 -4.456 172 2HD1 ILE 22 2HD ILE 22 2.491 1.371 -3.525 173 3HD1 ILE 22 3HD ILE 22 0.944 0.575 -3.716 174 H LYS 23 H LYS 23 6.024 0.486 -0.931 175 HA LYS 23 HA LYS 23 8.249 -1.090 -1.299 176 1HB LYS 23 1HB LYS 23 7.984 1.424 -1.350 177 2HB LYS 23 2HB LYS 23 8.249 1.440 0.383 178 1HG LYS 23 2HG LYS 23 10.465 0.267 0.003 179 2HG LYS 23 1HG LYS 23 10.217 0.472 -1.718 180 1HD LYS 23 2HD LYS 23 10.351 2.787 0.274 181 2HD LYS 23 1HD LYS 23 11.682 2.249 -0.732 182 1HE LYS 23 2HE LYS 23 10.677 4.180 -1.771 183 2HE LYS 23 1HE LYS 23 10.212 2.802 -2.755 184 1HZ LYS 23 1HZ LYS 23 8.308 3.174 -0.722 185 2HZ LYS 23 2HZ LYS 23 8.106 3.299 -2.402 186 3HZ LYS 23 3HZ LYS 23 8.569 4.654 -1.492 187 H THR 24 H THR 24 6.883 -0.177 1.783 188 HA THR 24 HA THR 24 8.880 -1.640 3.307 189 HB THR 24 HB THR 24 6.471 -0.024 4.301 190 HG1 THR 24 HG1 THR 24 8.928 1.073 4.495 191 1HG2 THR 24 1HG2 THR 24 7.612 -1.461 6.109 192 2HG2 THR 24 2HG2 THR 24 7.832 0.262 6.352 193 3HG2 THR 24 3HG2 THR 24 9.135 -0.704 5.691 194 H LYS 25 H LYS 25 5.483 -2.218 2.849 195 HA LYS 25 HA LYS 25 5.763 -4.622 4.607 196 1HB LYS 25 1HB LYS 25 3.225 -3.225 3.717 197 2HB LYS 25 2HB LYS 25 3.340 -4.553 4.868 198 1HG LYS 25 2HG LYS 25 4.974 -2.981 6.195 199 2HG LYS 25 1HG LYS 25 4.398 -1.704 5.151 200 1HD LYS 25 2HD LYS 25 3.079 -1.580 7.147 201 2HD LYS 25 1HD LYS 25 2.031 -2.260 5.913 202 1HE LYS 25 2HE LYS 25 2.450 -4.560 6.804 203 2HE LYS 25 1HE LYS 25 3.580 -3.896 7.975 204 1HZ LYS 25 1HZ LYS 25 1.913 -3.548 9.325 205 2HZ LYS 25 2HZ LYS 25 0.816 -4.168 8.186 206 3HZ LYS 25 3HZ LYS 25 1.173 -2.509 8.205 207 H HIS 26 H HIS 26 5.827 -4.042 1.332 208 HA HIS 26 HA HIS 26 4.702 -6.774 0.821 209 1HB HIS 26 1HB HIS 26 4.420 -4.284 -0.916 210 2HB HIS 26 2HB HIS 26 3.963 -5.894 -1.430 211 HD1 HIS 26 HD1 HIS 26 2.655 -6.907 1.114 212 HD2 HIS 26 HD2 HIS 26 1.932 -3.149 -0.291 213 HE1 HIS 26 HE1 HIS 26 0.503 -6.215 2.087 214 H SER 27 H SER 27 7.107 -4.435 -0.304 215 HA SER 27 HA SER 27 8.377 -6.574 -1.943 216 1HB SER 27 2HB SER 27 9.952 -4.670 -2.628 217 2HB SER 27 1HB SER 27 8.251 -4.383 -3.016 218 HG SER 27 HG SER 27 9.853 -3.016 -1.365 219 H LYS 28 H LYS 28 9.788 -4.188 0.320 220 HA LYS 28 HA LYS 28 11.523 -6.368 1.428 221 1HB LYS 28 1HB LYS 28 13.274 -4.611 1.743 222 2HB LYS 28 2HB LYS 28 12.816 -4.768 0.046 223 1HG LYS 28 2HG LYS 28 11.436 -2.769 0.169 224 2HG LYS 28 1HG LYS 28 11.646 -2.648 1.900 225 1HD LYS 28 2HD LYS 28 13.147 -1.023 0.980 226 2HD LYS 28 1HD LYS 28 14.174 -2.366 1.432 227 1HE LYS 28 2HE LYS 28 13.093 -2.011 -1.395 228 2HE LYS 28 1HE LYS 28 14.640 -1.373 -0.875 229 1HZ LYS 28 1HZ LYS 28 15.533 -3.316 -1.268 230 2HZ LYS 28 2HZ LYS 28 14.031 -3.952 -1.726 231 3HZ LYS 28 3HZ LYS 28 14.541 -4.048 -0.107 232 H GLU 29 H GLU 29 12.486 -5.214 3.620 233 HA GLU 29 HA GLU 29 10.057 -4.434 5.213 234 1HB GLU 29 1HB GLU 29 12.619 -5.885 6.057 235 2HB GLU 29 2HB GLU 29 11.359 -5.400 7.165 236 1HG GLU 29 2HG GLU 29 11.084 -7.770 6.616 237 2HG GLU 29 1HG GLU 29 9.726 -6.861 5.981 238 H LYS 30 H LYS 30 11.299 -2.667 3.708 239 HA LYS 30 HA LYS 30 13.296 -1.060 3.997 240 1HB LYS 30 1HB LYS 30 11.125 -0.470 2.865 241 2HB LYS 30 2HB LYS 30 10.515 0.058 4.425 242 1HG LYS 30 2HG LYS 30 12.224 1.765 4.631 243 2HG LYS 30 1HG LYS 30 13.043 1.161 3.196 244 1HD LYS 30 2HD LYS 30 11.089 1.754 1.824 245 2HD LYS 30 1HD LYS 30 10.230 2.331 3.236 246 1HE LYS 30 2HE LYS 30 11.311 4.211 1.964 247 2HE LYS 30 1HE LYS 30 11.886 4.097 3.619 248 1HZ LYS 30 1HZ LYS 30 13.501 2.478 1.995 249 2HZ LYS 30 2HZ LYS 30 13.921 3.867 2.868 250 3HZ LYS 30 3HZ LYS 30 13.371 4.003 1.268 Start of MODEL 9 1 1H LYS 1 1H LYS 1 -13.147 9.797 -4.261 2 2H LYS 1 2H LYS 1 -12.849 8.338 -3.445 3 3H LYS 1 3H LYS 1 -12.762 8.397 -5.141 4 HA LYS 1 HA LYS 1 -10.642 8.843 -5.041 5 1HB LYS 1 2HB LYS 1 -11.716 11.234 -3.497 6 2HB LYS 1 1HB LYS 1 -9.998 11.083 -3.758 7 1HG LYS 1 2HG LYS 1 -12.117 11.142 -5.956 8 2HG LYS 1 1HG LYS 1 -11.113 12.499 -5.505 9 1HD LYS 1 2HD LYS 1 -10.155 9.870 -6.754 10 2HD LYS 1 1HD LYS 1 -10.181 11.441 -7.511 11 1HE LYS 1 2HE LYS 1 -8.437 10.698 -5.118 12 2HE LYS 1 1HE LYS 1 -7.895 10.897 -6.771 13 1HZ LYS 1 1HZ LYS 1 -8.223 12.851 -4.811 14 2HZ LYS 1 2HZ LYS 1 -9.309 13.194 -6.072 15 3HZ LYS 1 3HZ LYS 1 -7.649 13.027 -6.399 16 H THR 2 H THR 2 -10.782 6.855 -3.730 17 HA THR 2 HA THR 2 -9.497 7.247 -1.042 18 HB THR 2 HB THR 2 -10.993 4.746 -2.012 19 HG1 THR 2 HG1 THR 2 -12.710 5.879 -1.551 20 1HG2 THR 2 1HG2 THR 2 -11.138 4.254 0.417 21 2HG2 THR 2 2HG2 THR 2 -10.337 5.766 0.812 22 3HG2 THR 2 3HG2 THR 2 -9.449 4.474 0.022 23 H TYR 3 H TYR 3 -7.976 5.581 -0.562 24 HA TYR 3 HA TYR 3 -6.452 4.546 -2.922 25 1HB TYR 3 1HB TYR 3 -5.478 5.940 -0.398 26 2HB TYR 3 2HB TYR 3 -4.395 5.025 -1.428 27 HD1 TYR 3 HD1 TYR 3 -6.984 7.768 -1.713 28 HD2 TYR 3 HD2 TYR 3 -3.285 6.182 -3.118 29 HE1 TYR 3 HE1 TYR 3 -6.697 9.708 -3.168 30 HE2 TYR 3 HE2 TYR 3 -3.006 8.133 -4.566 31 HH TYR 3 HH TYR 3 -3.741 10.262 -4.942 32 H GLN 4 H GLN 4 -6.953 2.412 -2.810 33 HA GLN 4 HA GLN 4 -6.691 1.053 -0.156 34 1HB GLN 4 1HB GLN 4 -8.965 0.962 -1.303 35 2HB GLN 4 2HB GLN 4 -8.208 0.065 -2.612 36 1HG GLN 4 2HG GLN 4 -9.219 -1.522 -1.028 37 2HG GLN 4 1HG GLN 4 -7.472 -1.686 -0.943 38 1HE2 GLN 4 2HE2 GLN 4 -6.664 -1.652 1.145 39 2HE2 GLN 4 1HE2 GLN 4 -7.426 -0.938 2.482 40 H CYS 5 H CYS 5 -4.896 0.110 0.042 41 HA CYS 5 HA CYS 5 -2.696 -0.301 -1.278 42 1HB CYS 5 1HB CYS 5 -3.061 -1.177 0.930 43 2HB CYS 5 2HB CYS 5 -4.049 -2.490 0.295 44 H GLN 6 H GLN 6 -4.829 -3.079 -1.440 45 HA GLN 6 HA GLN 6 -5.616 -4.177 -3.458 46 1HB GLN 6 1HB GLN 6 -4.297 -2.619 -4.992 47 2HB GLN 6 2HB GLN 6 -2.854 -3.562 -4.639 48 1HG GLN 6 2HG GLN 6 -3.908 -5.580 -5.628 49 2HG GLN 6 1HG GLN 6 -5.367 -4.665 -5.959 50 1HE2 GLN 6 1HE2 GLN 6 -2.993 -2.414 -6.502 51 2HE2 GLN 6 2HE2 GLN 6 -2.701 -2.710 -8.145 52 H TYR 7 H TYR 7 -2.676 -4.387 -1.698 53 HA TYR 7 HA TYR 7 -2.359 -7.285 -2.276 54 1HB TYR 7 1HB TYR 7 -0.545 -5.343 -0.806 55 2HB TYR 7 2HB TYR 7 -0.149 -7.018 -1.147 56 HD1 TYR 7 HD1 TYR 7 -0.668 -7.648 -3.787 57 HD2 TYR 7 HD2 TYR 7 0.346 -3.780 -2.311 58 HE1 TYR 7 HE1 TYR 7 0.109 -7.001 -6.012 59 HE2 TYR 7 HE2 TYR 7 1.122 -3.140 -4.544 60 HH TYR 7 HH TYR 7 1.256 -3.723 -6.695 61 H CYS 8 H CYS 8 -2.472 -5.219 0.667 62 HA CYS 8 HA CYS 8 -3.214 -7.677 2.217 63 1HB CYS 8 1HB CYS 8 -2.633 -6.444 4.202 64 2HB CYS 8 2HB CYS 8 -1.316 -6.394 3.080 65 H GLU 9 H GLU 9 -4.011 -4.326 1.828 66 HA GLU 9 HA GLU 9 -6.291 -3.578 1.291 67 1HB GLU 9 1HB GLU 9 -7.386 -5.773 2.052 68 2HB GLU 9 2HB GLU 9 -7.157 -5.267 3.721 69 1HG GLU 9 2HG GLU 9 -8.555 -3.186 3.165 70 2HG GLU 9 1HG GLU 9 -8.829 -3.875 1.576 71 H LEU 10 H LEU 10 -4.503 -2.091 2.107 72 HA LEU 10 HA LEU 10 -5.150 -0.968 4.818 73 1HB LEU 10 1HB LEU 10 -2.719 -1.519 4.406 74 2HB LEU 10 2HB LEU 10 -2.726 -0.466 2.994 75 HG LEU 10 HG LEU 10 -3.691 0.757 5.590 76 1HD1 LEU 10 1HD1 LEU 10 -0.746 0.312 4.974 77 2HD1 LEU 10 2HD1 LEU 10 -1.623 -0.507 6.254 78 3HD1 LEU 10 3HD1 LEU 10 -1.385 1.230 6.320 79 1HD2 LEU 10 1HD2 LEU 10 -2.509 2.732 4.658 80 2HD2 LEU 10 2HD2 LEU 10 -3.561 2.082 3.422 81 3HD2 LEU 10 3HD2 LEU 10 -1.839 1.759 3.361 82 H ARG 11 H ARG 11 -6.044 1.056 4.843 83 HA ARG 11 HA ARG 11 -6.604 2.279 2.172 84 1HB ARG 11 1HB ARG 11 -8.587 1.380 3.329 85 2HB ARG 11 2HB ARG 11 -8.250 2.423 4.694 86 1HG ARG 11 2HG ARG 11 -8.419 4.425 3.050 87 2HG ARG 11 1HG ARG 11 -8.978 3.273 1.854 88 1HD ARG 11 2HD ARG 11 -10.870 4.427 3.014 89 2HD ARG 11 1HD ARG 11 -10.900 2.694 3.335 90 HE ARG 11 HE ARG 11 -9.866 3.169 5.542 91 1HH1 ARG 11 2HH1 ARG 11 -9.153 6.016 4.451 92 2HH1 ARG 11 1HH1 ARG 11 -10.164 6.980 5.477 93 1HH2 ARG 11 2HH2 ARG 11 -12.053 4.228 6.539 94 2HH2 ARG 11 1HH2 ARG 11 -11.845 5.943 6.688 95 H SER 12 H SER 12 -6.130 4.177 1.769 96 HA SER 12 HA SER 12 -5.313 6.178 3.816 97 1HB SER 12 2HB SER 12 -3.269 5.211 2.631 98 2HB SER 12 1HB SER 12 -3.962 5.720 1.086 99 HG SER 12 HG SER 12 -3.205 7.573 1.521 100 H ALA 13 H ALA 13 -5.192 8.343 2.494 101 HA ALA 13 HA ALA 13 -7.705 8.663 0.905 102 1HB ALA 13 1HB ALA 13 -7.831 9.674 3.155 103 2HB ALA 13 2HB ALA 13 -7.847 10.927 1.927 104 3HB ALA 13 3HB ALA 13 -6.376 10.605 2.833 105 H ASP 14 H ASP 14 -4.350 9.179 1.108 106 HA ASP 14 HA ASP 14 -4.264 10.399 -1.594 107 1HB ASP 14 1HB ASP 14 -2.793 11.484 0.859 108 2HB ASP 14 2HB ASP 14 -2.562 12.071 -0.782 109 H SER 15 H SER 15 -1.644 10.638 -1.952 110 HA SER 15 HA SER 15 -0.582 7.861 -1.583 111 1HB SER 15 2HB SER 15 -0.916 8.707 -3.960 112 2HB SER 15 1HB SER 15 0.237 10.002 -3.625 113 HG SER 15 HG SER 15 1.754 8.600 -3.918 114 H SER 16 H SER 16 1.864 7.880 -1.526 115 HA SER 16 HA SER 16 3.990 8.762 -0.825 116 1HB SER 16 2HB SER 16 3.122 11.194 -0.600 117 2HB SER 16 1HB SER 16 2.486 10.761 0.997 118 HG SER 16 HG SER 16 4.960 9.807 0.779 119 H ASN 17 H ASN 17 1.168 8.267 0.989 120 HA ASN 17 HA ASN 17 2.532 6.910 3.259 121 1HB ASN 17 1HB ASN 17 0.167 7.190 4.295 122 2HB ASN 17 2HB ASN 17 1.077 8.672 4.028 123 1HD2 ASN 17 2HD2 ASN 17 -0.546 10.177 3.436 124 2HD2 ASN 17 1HD2 ASN 17 -1.664 9.923 2.183 125 H LEU 18 H LEU 18 0.733 6.439 0.452 126 HA LEU 18 HA LEU 18 -0.169 3.687 1.177 127 1HB LEU 18 1HB LEU 18 -1.789 5.432 0.127 128 2HB LEU 18 2HB LEU 18 -0.816 5.328 -1.335 129 HG LEU 18 HG LEU 18 -2.736 3.947 -1.660 130 1HD1 LEU 18 1HD1 LEU 18 -1.876 1.723 -2.050 131 2HD1 LEU 18 2HD1 LEU 18 -0.493 2.030 -1.033 132 3HD1 LEU 18 3HD1 LEU 18 -0.694 2.925 -2.536 133 1HD2 LEU 18 1HD2 LEU 18 -2.097 2.569 0.986 134 2HD2 LEU 18 2HD2 LEU 18 -3.379 2.105 -0.116 135 3HD2 LEU 18 3HD2 LEU 18 -3.443 3.654 0.694 136 H LYS 19 H LYS 19 1.325 5.566 -1.421 137 HA LYS 19 HA LYS 19 2.437 3.502 -2.947 138 1HB LYS 19 1HB LYS 19 2.428 6.123 -3.287 139 2HB LYS 19 2HB LYS 19 3.914 6.107 -2.379 140 1HG LYS 19 2HG LYS 19 4.474 6.046 -4.744 141 2HG LYS 19 1HG LYS 19 4.903 4.517 -4.012 142 1HD LYS 19 2HD LYS 19 3.775 4.294 -6.268 143 2HD LYS 19 1HD LYS 19 3.024 3.364 -4.997 144 1HE LYS 19 2HE LYS 19 1.392 4.620 -6.469 145 2HE LYS 19 1HE LYS 19 1.223 5.050 -4.778 146 1HZ LYS 19 1HZ LYS 19 1.716 6.735 -6.917 147 2HZ LYS 19 2HZ LYS 19 3.150 6.707 -6.005 148 3HZ LYS 19 3HZ LYS 19 1.689 7.116 -5.256 149 H THR 20 H THR 20 3.900 5.306 -0.295 150 HA THR 20 HA THR 20 6.298 3.786 -0.022 151 HB THR 20 HB THR 20 4.760 5.452 2.050 152 HG1 THR 20 HG1 THR 20 7.006 6.456 1.013 153 1HG2 THR 20 1HG2 THR 20 7.726 4.629 1.928 154 2HG2 THR 20 2HG2 THR 20 6.581 3.911 3.050 155 3HG2 THR 20 3HG2 THR 20 6.971 5.618 3.170 156 H HIS 21 H HIS 21 3.183 3.549 1.742 157 HA HIS 21 HA HIS 21 3.658 1.462 3.476 158 1HB HIS 21 1HB HIS 21 1.399 2.273 3.454 159 2HB HIS 21 2HB HIS 21 1.189 2.006 1.743 160 HD1 HIS 21 HD1 HIS 21 1.709 -0.103 4.819 161 HD2 HIS 21 HD2 HIS 21 0.101 -0.408 1.074 162 HE1 HIS 21 HE1 HIS 21 0.648 -2.331 4.692 163 H ILE 22 H ILE 22 2.606 0.956 0.114 164 HA ILE 22 HA ILE 22 3.006 -1.819 -0.019 165 HB ILE 22 HB ILE 22 3.321 0.274 -2.236 166 1HG1 ILE 22 2HG1 ILE 22 0.894 -1.450 -1.494 167 2HG1 ILE 22 1HG1 ILE 22 1.084 0.199 -0.940 168 1HG2 ILE 22 1HG2 ILE 22 2.786 -2.735 -2.411 169 2HG2 ILE 22 2HG2 ILE 22 4.290 -1.958 -2.866 170 3HG2 ILE 22 3HG2 ILE 22 2.836 -1.637 -3.782 171 1HD1 ILE 22 1HD ILE 22 -0.347 0.111 -2.940 172 2HD1 ILE 22 2HD ILE 22 0.931 -0.639 -3.866 173 3HD1 ILE 22 3HD ILE 22 1.122 1.008 -3.283 174 H LYS 23 H LYS 23 5.278 0.665 -1.212 175 HA LYS 23 HA LYS 23 7.451 -0.884 -1.876 176 1HB LYS 23 1HB LYS 23 7.300 1.857 -0.622 177 2HB LYS 23 2HB LYS 23 8.856 1.130 -0.942 178 1HG LYS 23 2HG LYS 23 8.285 0.885 -3.342 179 2HG LYS 23 1HG LYS 23 6.706 1.589 -3.048 180 1HD LYS 23 2HD LYS 23 9.145 3.128 -2.113 181 2HD LYS 23 1HD LYS 23 8.808 3.095 -3.827 182 1HE LYS 23 2HE LYS 23 6.867 4.293 -3.646 183 2HE LYS 23 1HE LYS 23 6.491 3.748 -2.027 184 1HZ LYS 23 1HZ LYS 23 7.380 5.589 -1.248 185 2HZ LYS 23 2HZ LYS 23 7.708 6.111 -2.826 186 3HZ LYS 23 3HZ LYS 23 8.876 5.225 -1.970 187 H THR 24 H THR 24 6.442 -0.224 1.379 188 HA THR 24 HA THR 24 8.876 -1.501 2.472 189 HB THR 24 HB THR 24 6.704 0.123 3.889 190 HG1 THR 24 HG1 THR 24 8.671 0.744 2.210 191 1HG2 THR 24 1HG2 THR 24 8.145 -1.332 5.443 192 2HG2 THR 24 2HG2 THR 24 8.426 0.390 5.649 193 3HG2 THR 24 3HG2 THR 24 9.570 -0.582 4.731 194 H LYS 25 H LYS 25 5.452 -1.923 2.725 195 HA LYS 25 HA LYS 25 5.713 -4.272 4.467 196 1HB LYS 25 1HB LYS 25 3.258 -2.884 3.326 197 2HB LYS 25 2HB LYS 25 3.211 -4.179 4.511 198 1HG LYS 25 2HG LYS 25 4.600 -1.490 4.942 199 2HG LYS 25 1HG LYS 25 2.988 -1.857 5.492 200 1HD LYS 25 2HD LYS 25 5.458 -3.426 6.371 201 2HD LYS 25 1HD LYS 25 4.762 -2.106 7.275 202 1HE LYS 25 2HE LYS 25 3.266 -4.677 6.583 203 2HE LYS 25 1HE LYS 25 3.970 -4.280 8.139 204 1HZ LYS 25 1HZ LYS 25 1.477 -3.547 7.124 205 2HZ LYS 25 2HZ LYS 25 2.384 -2.129 7.352 206 3HZ LYS 25 3HZ LYS 25 2.146 -3.198 8.649 207 H HIS 26 H HIS 26 5.462 -3.780 1.083 208 HA HIS 26 HA HIS 26 4.789 -6.674 0.749 209 1HB HIS 26 1HB HIS 26 3.911 -4.372 -1.039 210 2HB HIS 26 2HB HIS 26 3.571 -6.071 -1.328 211 HD1 HIS 26 HD1 HIS 26 2.611 -7.067 1.242 212 HD2 HIS 26 HD2 HIS 26 1.623 -3.278 0.083 213 HE1 HIS 26 HE1 HIS 26 0.610 -6.459 2.531 214 H SER 27 H SER 27 6.315 -3.919 -0.789 215 HA SER 27 HA SER 27 8.100 -5.769 -2.326 216 1HB SER 27 2HB SER 27 6.730 -4.169 -3.691 217 2HB SER 27 1HB SER 27 7.458 -2.810 -2.826 218 HG SER 27 HG SER 27 9.148 -3.037 -4.031 219 H LYS 28 H LYS 28 8.673 -5.740 0.088 220 HA LYS 28 HA LYS 28 10.042 -4.142 1.684 221 1HB LYS 28 1HB LYS 28 11.329 -6.134 2.414 222 2HB LYS 28 2HB LYS 28 9.653 -6.524 2.047 223 1HG LYS 28 2HG LYS 28 10.473 -7.191 -0.324 224 2HG LYS 28 1HG LYS 28 12.100 -7.031 0.293 225 1HD LYS 28 2HD LYS 28 11.562 -9.353 0.472 226 2HD LYS 28 1HD LYS 28 11.472 -8.725 2.107 227 1HE LYS 28 2HE LYS 28 8.999 -8.541 1.928 228 2HE LYS 28 1HE LYS 28 9.072 -9.140 0.275 229 1HZ LYS 28 1HZ LYS 28 9.041 -11.173 1.056 230 2HZ LYS 28 2HZ LYS 28 8.998 -10.590 2.650 231 3HZ LYS 28 3HZ LYS 28 10.488 -10.902 1.900 232 H GLU 29 H GLU 29 12.352 -4.079 2.318 233 HA GLU 29 HA GLU 29 13.933 -2.949 0.077 234 1HB GLU 29 1HB GLU 29 15.371 -2.023 1.893 235 2HB GLU 29 2HB GLU 29 13.695 -1.576 2.123 236 1HG GLU 29 2HG GLU 29 13.432 -3.423 3.805 237 2HG GLU 29 1HG GLU 29 15.130 -3.819 3.625 238 H LYS 30 H LYS 30 14.139 -5.373 2.611 239 HA LYS 30 HA LYS 30 16.310 -6.774 1.102 240 1HB LYS 30 1HB LYS 30 16.031 -6.420 4.120 241 2HB LYS 30 2HB LYS 30 17.194 -7.487 3.334 242 1HG LYS 30 2HG LYS 30 18.208 -5.573 2.153 243 2HG LYS 30 1HG LYS 30 17.018 -4.481 2.817 244 1HD LYS 30 2HD LYS 30 19.126 -4.261 4.023 245 2HD LYS 30 1HD LYS 30 17.890 -4.864 5.099 246 1HE LYS 30 2HE LYS 30 19.860 -6.703 3.669 247 2HE LYS 30 1HE LYS 30 20.187 -6.017 5.253 248 1HZ LYS 30 1HZ LYS 30 18.685 -8.272 4.614 249 2HZ LYS 30 2HZ LYS 30 17.631 -7.133 5.301 250 3HZ LYS 30 3HZ LYS 30 19.013 -7.624 6.150 Start of MODEL 10 1 1H LYS 1 1H LYS 1 -13.927 9.256 -3.334 2 2H LYS 1 2H LYS 1 -13.579 10.841 -2.832 3 3H LYS 1 3H LYS 1 -13.214 9.525 -1.819 4 HA LYS 1 HA LYS 1 -11.977 9.043 -4.241 5 1HB LYS 1 2HB LYS 1 -12.131 11.481 -4.707 6 2HB LYS 1 1HB LYS 1 -11.466 11.851 -3.134 7 1HG LYS 1 2HG LYS 1 -9.724 12.052 -4.881 8 2HG LYS 1 1HG LYS 1 -9.305 10.774 -3.767 9 1HD LYS 1 2HD LYS 1 -10.254 9.093 -5.424 10 2HD LYS 1 1HD LYS 1 -10.581 10.416 -6.526 11 1HE LYS 1 2HE LYS 1 -8.445 9.356 -7.110 12 2HE LYS 1 1HE LYS 1 -8.111 10.965 -6.478 13 1HZ LYS 1 1HZ LYS 1 -6.880 10.053 -4.907 14 2HZ LYS 1 2HZ LYS 1 -7.186 8.516 -5.548 15 3HZ LYS 1 3HZ LYS 1 -8.197 9.152 -4.343 16 H THR 2 H THR 2 -11.241 7.368 -3.029 17 HA THR 2 HA THR 2 -9.277 7.994 -0.848 18 HB THR 2 HB THR 2 -11.001 5.465 -1.103 19 HG1 THR 2 HG1 THR 2 -11.652 7.025 0.946 20 1HG2 THR 2 1HG2 THR 2 -10.452 5.185 1.300 21 2HG2 THR 2 2HG2 THR 2 -9.492 6.654 1.290 22 3HG2 THR 2 3HG2 THR 2 -8.957 5.233 0.400 23 H TYR 3 H TYR 3 -7.683 6.189 -0.620 24 HA TYR 3 HA TYR 3 -6.785 5.128 -3.269 25 1HB TYR 3 1HB TYR 3 -5.088 5.994 -0.860 26 2HB TYR 3 2HB TYR 3 -4.454 5.343 -2.364 27 HD1 TYR 3 HD1 TYR 3 -6.505 8.179 -1.022 28 HD2 TYR 3 HD2 TYR 3 -3.951 6.818 -4.146 29 HE1 TYR 3 HE1 TYR 3 -6.472 10.436 -1.977 30 HE2 TYR 3 HE2 TYR 3 -3.925 9.067 -5.095 31 HH TYR 3 HH TYR 3 -4.730 11.109 -4.999 32 H GLN 4 H GLN 4 -6.364 2.975 -3.303 33 HA GLN 4 HA GLN 4 -6.649 1.450 -0.742 34 1HB GLN 4 1HB GLN 4 -8.647 1.341 -2.178 35 2HB GLN 4 2HB GLN 4 -7.669 0.791 -3.534 36 1HG GLN 4 2HG GLN 4 -8.909 -1.062 -2.469 37 2HG GLN 4 1HG GLN 4 -7.174 -1.308 -2.359 38 1HE2 GLN 4 1HE2 GLN 4 -6.798 -2.247 -0.412 39 2HE2 GLN 4 2HE2 GLN 4 -7.432 -1.746 1.078 40 H CYS 5 H CYS 5 -5.658 -0.572 -0.596 41 HA CYS 5 HA CYS 5 -3.091 -0.830 -2.117 42 1HB CYS 5 1HB CYS 5 -2.871 -0.649 0.381 43 2HB CYS 5 2HB CYS 5 -3.941 -2.035 0.574 44 H GLN 6 H GLN 6 -2.779 -2.725 -3.260 45 HA GLN 6 HA GLN 6 -5.073 -4.667 -3.317 46 1HB GLN 6 1HB GLN 6 -3.126 -3.854 -5.515 47 2HB GLN 6 2HB GLN 6 -4.400 -5.056 -5.692 48 1HG GLN 6 2HG GLN 6 -6.115 -3.319 -5.137 49 2HG GLN 6 1HG GLN 6 -4.844 -2.118 -4.961 50 1HE2 GLN 6 2HE2 GLN 6 -4.556 -0.890 -6.789 51 2HE2 GLN 6 1HE2 GLN 6 -4.840 -1.411 -8.381 52 H TYR 7 H TYR 7 -3.297 -4.914 -1.423 53 HA TYR 7 HA TYR 7 -1.866 -7.433 -2.082 54 1HB TYR 7 1HB TYR 7 -0.781 -5.083 -0.466 55 2HB TYR 7 2HB TYR 7 -0.035 -6.675 -0.496 56 HD1 TYR 7 HD1 TYR 7 0.410 -7.648 -2.914 57 HD2 TYR 7 HD2 TYR 7 -0.017 -3.496 -2.067 58 HE1 TYR 7 HE1 TYR 7 1.603 -7.110 -4.977 59 HE2 TYR 7 HE2 TYR 7 1.178 -2.962 -4.134 60 HH TYR 7 HH TYR 7 2.122 -3.741 -5.974 61 H CYS 8 H CYS 8 -2.791 -5.258 0.617 62 HA CYS 8 HA CYS 8 -3.778 -7.647 2.078 63 1HB CYS 8 1HB CYS 8 -2.985 -6.541 4.107 64 2HB CYS 8 2HB CYS 8 -1.675 -6.741 2.977 65 H GLU 9 H GLU 9 -4.275 -4.915 3.753 66 HA GLU 9 HA GLU 9 -7.051 -4.494 2.737 67 1HB GLU 9 1HB GLU 9 -6.037 -4.782 5.574 68 2HB GLU 9 2HB GLU 9 -7.567 -3.999 5.237 69 1HG GLU 9 2HG GLU 9 -7.912 -6.381 5.779 70 2HG GLU 9 1HG GLU 9 -8.414 -6.037 4.140 71 H LEU 10 H LEU 10 -4.545 -2.936 4.692 72 HA LEU 10 HA LEU 10 -5.211 -0.472 5.249 73 1HB LEU 10 1HB LEU 10 -2.895 -1.256 5.341 74 2HB LEU 10 2HB LEU 10 -2.731 -1.088 3.596 75 HG LEU 10 HG LEU 10 -3.554 1.375 5.170 76 1HD1 LEU 10 1HD1 LEU 10 -1.647 0.448 6.481 77 2HD1 LEU 10 2HD1 LEU 10 -1.162 1.898 5.616 78 3HD1 LEU 10 3HD1 LEU 10 -0.697 0.319 5.011 79 1HD2 LEU 10 1HD2 LEU 10 -3.304 1.501 2.653 80 2HD2 LEU 10 2HD2 LEU 10 -1.649 0.948 2.806 81 3HD2 LEU 10 3HD2 LEU 10 -2.125 2.500 3.467 82 H ARG 11 H ARG 11 -6.011 1.301 4.567 83 HA ARG 11 HA ARG 11 -5.990 2.035 1.673 84 1HB ARG 11 1HB ARG 11 -8.382 2.729 1.893 85 2HB ARG 11 2HB ARG 11 -8.187 1.035 2.256 86 1HG ARG 11 2HG ARG 11 -9.582 1.638 3.977 87 2HG ARG 11 1HG ARG 11 -8.040 1.835 4.775 88 1HD ARG 11 2HD ARG 11 -8.156 4.334 4.176 89 2HD ARG 11 1HD ARG 11 -9.764 4.029 3.546 90 HE ARG 11 HE ARG 11 -10.366 3.203 5.855 91 1HH1 ARG 11 2HH2 ARG 11 -7.194 4.376 5.968 92 2HH1 ARG 11 1HH2 ARG 11 -7.479 5.421 7.315 93 1HH2 ARG 11 2HH1 ARG 11 -10.935 4.940 7.269 94 2HH2 ARG 11 1HH1 ARG 11 -9.634 5.756 8.068 95 H SER 12 H SER 12 -5.788 4.228 1.341 96 HA SER 12 HA SER 12 -5.326 5.995 3.722 97 1HB SER 12 2HB SER 12 -3.621 5.950 1.175 98 2HB SER 12 1HB SER 12 -3.349 6.968 2.594 99 HG SER 12 HG SER 12 -3.663 4.381 3.309 100 H ALA 13 H ALA 13 -5.167 8.350 2.961 101 HA ALA 13 HA ALA 13 -7.138 8.936 0.788 102 1HB ALA 13 1HB ALA 13 -8.281 9.051 2.997 103 2HB ALA 13 2HB ALA 13 -8.152 10.652 2.282 104 3HB ALA 13 3HB ALA 13 -7.063 10.175 3.576 105 H ASP 14 H ASP 14 -4.262 8.935 0.775 106 HA ASP 14 HA ASP 14 -3.753 11.834 0.266 107 1HB ASP 14 1HB ASP 14 -1.755 9.906 1.542 108 2HB ASP 14 2HB ASP 14 -1.473 11.597 1.185 109 H SER 15 H SER 15 -2.142 8.797 -0.077 110 HA SER 15 HA SER 15 -1.917 7.653 -2.300 111 1HB SER 15 2HB SER 15 -2.166 9.820 -3.738 112 2HB SER 15 1HB SER 15 -0.572 10.315 -3.151 113 HG SER 15 HG SER 15 0.249 8.951 -4.491 114 H SER 16 H SER 16 0.251 10.216 -1.186 115 HA SER 16 HA SER 16 2.744 9.025 -1.339 116 1HB SER 16 2HB SER 16 1.740 10.776 0.980 117 2HB SER 16 1HB SER 16 3.436 10.543 0.517 118 HG SER 16 HG SER 16 3.117 12.008 -0.921 119 H ASN 17 H ASN 17 0.679 8.956 1.506 120 HA ASN 17 HA ASN 17 2.065 7.245 3.186 121 1HB ASN 17 1HB ASN 17 -0.158 8.472 3.656 122 2HB ASN 17 2HB ASN 17 -0.974 7.155 2.827 123 1HD2 ASN 17 1HD2 ASN 17 -1.591 5.437 4.180 124 2HD2 ASN 17 2HD2 ASN 17 -0.883 5.105 5.680 125 H LEU 18 H LEU 18 -0.522 6.201 0.999 126 HA LEU 18 HA LEU 18 -0.234 3.438 1.274 127 1HB LEU 18 1HB LEU 18 -2.138 4.571 0.146 128 2HB LEU 18 2HB LEU 18 -1.084 5.139 -1.146 129 HG LEU 18 HG LEU 18 -2.655 3.233 -1.691 130 1HD1 LEU 18 1HD1 LEU 18 -1.034 2.035 -3.085 131 2HD1 LEU 18 2HD1 LEU 18 0.309 2.700 -2.185 132 3HD1 LEU 18 3HD1 LEU 18 -0.722 3.760 -3.130 133 1HD2 LEU 18 1HD2 LEU 18 -0.708 1.599 -0.012 134 2HD2 LEU 18 2HD2 LEU 18 -1.960 0.952 -1.052 135 3HD2 LEU 18 3HD2 LEU 18 -2.398 1.896 0.358 136 H LYS 19 H LYS 19 1.333 5.442 -1.213 137 HA LYS 19 HA LYS 19 2.801 3.506 -2.566 138 1HB LYS 19 1HB LYS 19 2.755 5.915 -3.182 139 2HB LYS 19 2HB LYS 19 3.702 6.304 -1.761 140 1HG LYS 19 2HG LYS 19 5.643 5.155 -2.593 141 2HG LYS 19 1HG LYS 19 4.740 4.367 -3.868 142 1HD LYS 19 2HD LYS 19 6.031 6.213 -4.816 143 2HD LYS 19 1HD LYS 19 4.327 6.604 -4.918 144 1HE LYS 19 2HE LYS 19 4.549 8.021 -2.843 145 2HE LYS 19 1HE LYS 19 6.268 7.643 -2.802 146 1HZ LYS 19 1HZ LYS 19 5.621 8.521 -5.371 147 2HZ LYS 19 2HZ LYS 19 6.615 9.270 -4.217 148 3HZ LYS 19 3HZ LYS 19 4.953 9.620 -4.263 149 H THR 20 H THR 20 3.912 5.350 0.231 150 HA THR 20 HA THR 20 6.344 3.986 0.730 151 HB THR 20 HB THR 20 4.494 5.368 2.776 152 HG1 THR 20 HG1 THR 20 6.595 6.730 1.805 153 1HG2 THR 20 1HG2 THR 20 6.555 4.098 3.734 154 2HG2 THR 20 2HG2 THR 20 6.653 5.835 3.938 155 3HG2 THR 20 3HG2 THR 20 7.558 5.051 2.655 156 H HIS 21 H HIS 21 3.119 3.359 2.089 157 HA HIS 21 HA HIS 21 3.739 1.246 3.797 158 1HB HIS 21 1HB HIS 21 1.467 2.006 3.816 159 2HB HIS 21 2HB HIS 21 1.291 1.852 2.085 160 HD1 HIS 21 HD1 HIS 21 1.789 -0.475 5.009 161 HD2 HIS 21 HD2 HIS 21 0.156 -0.463 1.261 162 HE1 HIS 21 HE1 HIS 21 0.693 -2.676 4.716 163 H ILE 22 H ILE 22 2.727 0.940 0.421 164 HA ILE 22 HA ILE 22 3.139 -1.797 0.077 165 HB ILE 22 HB ILE 22 3.401 0.442 -1.990 166 1HG1 ILE 22 2HG1 ILE 22 1.079 -1.381 -1.208 167 2HG1 ILE 22 1HG1 ILE 22 1.201 0.322 -0.819 168 1HG2 ILE 22 1HG2 ILE 22 4.481 -1.692 -2.800 169 2HG2 ILE 22 2HG2 ILE 22 3.020 -1.372 -3.694 170 3HG2 ILE 22 3HG2 ILE 22 3.015 -2.572 -2.411 171 1HD1 ILE 22 1HD ILE 22 1.011 -0.827 -3.634 172 2HD1 ILE 22 2HD ILE 22 1.185 0.876 -3.252 173 3HD1 ILE 22 3HD ILE 22 -0.257 -0.001 -2.763 174 H LYS 23 H LYS 23 5.479 0.681 -1.022 175 HA LYS 23 HA LYS 23 7.478 -1.113 -1.829 176 1HB LYS 23 1HB LYS 23 9.050 0.717 -1.694 177 2HB LYS 23 2HB LYS 23 7.495 1.325 -2.226 178 1HG LYS 23 2HG LYS 23 6.992 2.226 -0.076 179 2HG LYS 23 1HG LYS 23 8.374 1.468 0.684 180 1HD LYS 23 2HD LYS 23 9.089 3.705 0.370 181 2HD LYS 23 1HD LYS 23 9.833 2.842 -0.952 182 1HE LYS 23 2HE LYS 23 7.221 4.391 -1.235 183 2HE LYS 23 1HE LYS 23 8.800 5.039 -1.621 184 1HZ LYS 23 1HZ LYS 23 8.632 4.163 -3.595 185 2HZ LYS 23 2HZ LYS 23 7.132 3.470 -3.210 186 3HZ LYS 23 3HZ LYS 23 8.568 2.601 -2.940 187 H THR 24 H THR 24 6.578 -0.313 1.405 188 HA THR 24 HA THR 24 9.042 -1.521 2.471 189 HB THR 24 HB THR 24 6.768 -0.212 4.059 190 HG1 THR 24 HG1 THR 24 7.534 1.292 2.785 191 1HG2 THR 24 1HG2 THR 24 8.568 -1.588 5.342 192 2HG2 THR 24 2HG2 THR 24 8.600 0.126 5.716 193 3HG2 THR 24 3HG2 THR 24 9.780 -0.554 4.605 194 H LYS 25 H LYS 25 5.633 -2.193 2.817 195 HA LYS 25 HA LYS 25 6.320 -4.686 4.297 196 1HB LYS 25 1HB LYS 25 3.593 -3.468 3.773 197 2HB LYS 25 2HB LYS 25 3.910 -4.854 4.811 198 1HG LYS 25 2HG LYS 25 5.568 -3.160 6.048 199 2HG LYS 25 1HG LYS 25 4.656 -1.936 5.195 200 1HD LYS 25 2HD LYS 25 3.577 -2.138 7.323 201 2HD LYS 25 1HD LYS 25 2.528 -2.963 6.188 202 1HE LYS 25 2HE LYS 25 3.489 -5.171 6.866 203 2HE LYS 25 1HE LYS 25 4.596 -4.347 7.953 204 1HZ LYS 25 1HZ LYS 25 1.987 -5.165 8.443 205 2HZ LYS 25 2HZ LYS 25 2.019 -3.468 8.537 206 3HZ LYS 25 3HZ LYS 25 3.073 -4.393 9.494 207 H HIS 26 H HIS 26 5.679 -3.903 1.072 208 HA HIS 26 HA HIS 26 4.847 -6.734 0.536 209 1HB HIS 26 1HB HIS 26 4.053 -4.225 -1.012 210 2HB HIS 26 2HB HIS 26 3.657 -5.866 -1.484 211 HD1 HIS 26 HD1 HIS 26 2.750 -7.018 1.145 212 HD2 HIS 26 HD2 HIS 26 1.675 -3.242 0.001 213 HE1 HIS 26 HE1 HIS 26 0.704 -6.463 2.410 214 H SER 27 H SER 27 6.464 -3.937 -0.821 215 HA SER 27 HA SER 27 8.211 -5.763 -2.441 216 1HB SER 27 2HB SER 27 6.806 -4.142 -3.770 217 2HB SER 27 1HB SER 27 7.589 -2.798 -2.932 218 HG SER 27 HG SER 27 9.370 -3.159 -3.995 219 H LYS 28 H LYS 28 8.717 -5.575 0.144 220 HA LYS 28 HA LYS 28 10.364 -3.580 1.198 221 1HB LYS 28 1HB LYS 28 11.324 -5.427 2.621 222 2HB LYS 28 2HB LYS 28 9.565 -5.406 2.595 223 1HG LYS 28 2HG LYS 28 9.499 -7.203 0.924 224 2HG LYS 28 1HG LYS 28 11.241 -7.199 0.779 225 1HD LYS 28 2HD LYS 28 9.753 -7.814 3.367 226 2HD LYS 28 1HD LYS 28 10.305 -9.049 2.253 227 1HE LYS 28 2HE LYS 28 12.098 -7.025 3.667 228 2HE LYS 28 1HE LYS 28 11.943 -8.722 4.084 229 1HZ LYS 28 1HZ LYS 28 13.472 -9.187 2.600 230 2HZ LYS 28 2HZ LYS 28 13.591 -7.555 2.159 231 3HZ LYS 28 3HZ LYS 28 12.494 -8.570 1.358 232 H GLU 29 H GLU 29 12.657 -3.572 1.584 233 HA GLU 29 HA GLU 29 14.319 -4.820 -0.561 234 1HB GLU 29 1HB GLU 29 14.549 -1.914 0.412 235 2HB GLU 29 2HB GLU 29 15.504 -2.641 -0.862 236 1HG GLU 29 2HG GLU 29 12.488 -2.158 -0.938 237 2HG GLU 29 1HG GLU 29 13.690 -1.231 -1.797 238 H LYS 30 H LYS 30 14.196 -6.119 1.592 239 HA LYS 30 HA LYS 30 16.520 -5.336 3.320 240 1HB LYS 30 1HB LYS 30 14.218 -5.544 4.428 241 2HB LYS 30 2HB LYS 30 14.263 -7.259 4.031 242 1HG LYS 30 2HG LYS 30 16.486 -7.395 5.287 243 2HG LYS 30 1HG LYS 30 16.175 -5.772 5.856 244 1HD LYS 30 2HD LYS 30 14.386 -8.188 6.340 245 2HD LYS 30 1HD LYS 30 15.474 -7.491 7.511 246 1HE LYS 30 2HE LYS 30 13.315 -6.618 8.077 247 2HE LYS 30 1HE LYS 30 14.113 -5.296 7.246 248 1HZ LYS 30 1HZ LYS 30 12.493 -5.275 5.785 249 2HZ LYS 30 2HZ LYS 30 11.720 -6.554 6.596 250 3HZ LYS 30 3HZ LYS 30 12.817 -6.884 5.349 Start of MODEL 11 1 1H LYS 1 1H LYS 1 -11.125 11.114 -1.735 2 2H LYS 1 2H LYS 1 -12.305 10.921 -2.941 3 3H LYS 1 3H LYS 1 -11.249 12.250 -2.990 4 HA LYS 1 HA LYS 1 -10.937 9.722 -4.134 5 1HB LYS 1 2HB LYS 1 -10.230 11.945 -5.126 6 2HB LYS 1 1HB LYS 1 -8.945 12.040 -3.936 7 1HG LYS 1 2HG LYS 1 -8.082 9.783 -4.815 8 2HG LYS 1 1HG LYS 1 -9.285 9.885 -6.082 9 1HD LYS 1 2HD LYS 1 -8.252 12.017 -6.864 10 2HD LYS 1 1HD LYS 1 -7.058 11.898 -5.583 11 1HE LYS 1 2HE LYS 1 -6.365 9.640 -6.526 12 2HE LYS 1 1HE LYS 1 -7.452 9.934 -7.875 13 1HZ LYS 1 1HZ LYS 1 -5.864 11.086 -8.835 14 2HZ LYS 1 2HZ LYS 1 -4.855 10.842 -7.478 15 3HZ LYS 1 3HZ LYS 1 -5.868 12.200 -7.553 16 H THR 2 H THR 2 -10.643 8.153 -2.532 17 HA THR 2 HA THR 2 -8.162 8.330 -0.870 18 HB THR 2 HB THR 2 -9.192 6.193 0.247 19 HG1 THR 2 HG1 THR 2 -10.862 5.473 -0.753 20 1HG2 THR 2 1HG2 THR 2 -10.979 8.670 0.292 21 2HG2 THR 2 2HG2 THR 2 -9.536 8.501 1.278 22 3HG2 THR 2 3HG2 THR 2 -10.899 7.426 1.527 23 H TYR 3 H TYR 3 -7.038 6.285 -0.612 24 HA TYR 3 HA TYR 3 -6.830 4.753 -3.186 25 1HB TYR 3 1HB TYR 3 -4.545 5.530 -1.316 26 2HB TYR 3 2HB TYR 3 -4.398 4.593 -2.796 27 HD1 TYR 3 HD1 TYR 3 -5.760 7.951 -1.695 28 HD2 TYR 3 HD2 TYR 3 -3.672 5.728 -4.676 29 HE1 TYR 3 HE1 TYR 3 -5.398 9.997 -2.981 30 HE2 TYR 3 HE2 TYR 3 -3.311 7.781 -5.949 31 HH TYR 3 HH TYR 3 -4.640 10.880 -4.881 32 H GLN 4 H GLN 4 -6.390 2.601 -2.960 33 HA GLN 4 HA GLN 4 -6.590 1.421 -0.214 34 1HB GLN 4 1HB GLN 4 -8.734 1.200 -1.500 35 2HB GLN 4 2HB GLN 4 -7.857 0.469 -2.840 36 1HG GLN 4 2HG GLN 4 -9.053 -1.210 -1.462 37 2HG GLN 4 1HG GLN 4 -7.328 -1.497 -1.488 38 1HE2 GLN 4 2HE2 GLN 4 -6.701 -2.193 0.526 39 2HE2 GLN 4 1HE2 GLN 4 -7.253 -1.572 2.006 40 H CYS 5 H CYS 5 -5.624 -0.781 -0.153 41 HA CYS 5 HA CYS 5 -3.097 -0.813 -1.721 42 1HB CYS 5 1HB CYS 5 -3.044 -1.057 0.751 43 2HB CYS 5 2HB CYS 5 -4.024 -2.520 0.615 44 H GLN 6 H GLN 6 -2.427 -2.730 -2.796 45 HA GLN 6 HA GLN 6 -4.678 -4.465 -3.763 46 1HB GLN 6 1HB GLN 6 -2.102 -3.704 -5.222 47 2HB GLN 6 2HB GLN 6 -3.435 -4.633 -5.886 48 1HG GLN 6 2HG GLN 6 -4.942 -2.669 -5.672 49 2HG GLN 6 1HG GLN 6 -3.635 -1.726 -4.963 50 1HE2 GLN 6 2HE2 GLN 6 -2.555 -0.452 -6.455 51 2HE2 GLN 6 1HE2 GLN 6 -2.404 -0.792 -8.113 52 H TYR 7 H TYR 7 -3.053 -4.868 -1.419 53 HA TYR 7 HA TYR 7 -1.928 -7.544 -2.084 54 1HB TYR 7 1HB TYR 7 -0.619 -5.399 -0.394 55 2HB TYR 7 2HB TYR 7 -0.013 -7.047 -0.520 56 HD1 TYR 7 HD1 TYR 7 0.472 -7.922 -2.934 57 HD2 TYR 7 HD2 TYR 7 0.073 -3.788 -1.989 58 HE1 TYR 7 HE1 TYR 7 1.646 -7.334 -4.997 59 HE2 TYR 7 HE2 TYR 7 1.246 -3.205 -4.054 60 HH TYR 7 HH TYR 7 2.125 -3.949 -5.945 61 H CYS 8 H CYS 8 -2.690 -5.379 0.677 62 HA CYS 8 HA CYS 8 -3.818 -7.748 2.086 63 1HB CYS 8 1HB CYS 8 -3.181 -6.579 4.141 64 2HB CYS 8 2HB CYS 8 -1.789 -6.796 3.125 65 H GLU 9 H GLU 9 -4.466 -4.933 3.638 66 HA GLU 9 HA GLU 9 -6.827 -4.080 2.137 67 1HB GLU 9 1HB GLU 9 -8.335 -4.674 4.244 68 2HB GLU 9 2HB GLU 9 -7.952 -5.922 3.083 69 1HG GLU 9 2HG GLU 9 -7.683 -6.731 5.419 70 2HG GLU 9 1HG GLU 9 -6.181 -6.830 4.525 71 H LEU 10 H LEU 10 -4.795 -2.526 2.666 72 HA LEU 10 HA LEU 10 -5.494 -0.849 5.046 73 1HB LEU 10 1HB LEU 10 -3.150 -1.661 4.893 74 2HB LEU 10 2HB LEU 10 -2.993 -0.923 3.299 75 HG LEU 10 HG LEU 10 -3.772 0.873 5.615 76 1HD1 LEU 10 1HD1 LEU 10 -1.361 1.187 6.140 77 2HD1 LEU 10 2HD1 LEU 10 -0.936 -0.044 4.968 78 3HD1 LEU 10 3HD1 LEU 10 -1.815 -0.486 6.424 79 1HD2 LEU 10 1HD2 LEU 10 -1.957 1.235 3.167 80 2HD2 LEU 10 2HD2 LEU 10 -2.425 2.494 4.299 81 3HD2 LEU 10 3HD2 LEU 10 -3.620 1.776 3.246 82 H ARG 11 H ARG 11 -6.135 1.220 4.772 83 HA ARG 11 HA ARG 11 -6.436 2.246 1.974 84 1HB ARG 11 1HB ARG 11 -8.580 1.459 3.184 85 2HB ARG 11 2HB ARG 11 -8.344 2.814 4.269 86 1HG ARG 11 2HG ARG 11 -8.432 4.400 2.364 87 2HG ARG 11 1HG ARG 11 -8.562 3.058 1.236 88 1HD ARG 11 2HD ARG 11 -10.711 2.387 2.490 89 2HD ARG 11 1HD ARG 11 -10.595 3.949 3.301 90 HE ARG 11 HE ARG 11 -10.762 5.031 1.056 91 1HH1 ARG 11 2HH1 ARG 11 -10.054 2.909 -0.734 92 2HH1 ARG 11 1HH1 ARG 11 -11.577 2.303 -1.294 93 1HH2 ARG 11 2HH2 ARG 11 -13.359 3.760 1.347 94 2HH2 ARG 11 1HH2 ARG 11 -13.489 2.786 -0.078 95 H SER 12 H SER 12 -6.287 4.435 1.695 96 HA SER 12 HA SER 12 -5.273 6.135 3.905 97 1HB SER 12 2HB SER 12 -3.376 6.905 2.400 98 2HB SER 12 1HB SER 12 -3.265 5.165 2.717 99 HG SER 12 HG SER 12 -3.599 4.854 0.686 100 H ALA 13 H ALA 13 -4.898 8.418 2.882 101 HA ALA 13 HA ALA 13 -7.428 9.152 1.475 102 1HB ALA 13 1HB ALA 13 -5.523 10.854 3.136 103 2HB ALA 13 2HB ALA 13 -7.055 10.196 3.689 104 3HB ALA 13 3HB ALA 13 -7.031 11.410 2.422 105 H ASP 14 H ASP 14 -3.973 9.778 1.518 106 HA ASP 14 HA ASP 14 -4.135 10.933 -1.235 107 1HB ASP 14 1HB ASP 14 -1.972 12.037 -0.636 108 2HB ASP 14 2HB ASP 14 -3.264 12.457 0.472 109 H SER 15 H SER 15 -1.570 10.655 -2.025 110 HA SER 15 HA SER 15 -1.347 7.729 -2.486 111 1HB SER 15 2HB SER 15 0.150 8.441 -4.403 112 2HB SER 15 1HB SER 15 -1.449 9.187 -4.502 113 HG SER 15 HG SER 15 0.019 10.701 -2.917 114 H SER 16 H SER 16 0.653 10.494 -1.577 115 HA SER 16 HA SER 16 3.161 9.479 -1.252 116 1HB SER 16 2HB SER 16 1.708 11.321 0.705 117 2HB SER 16 1HB SER 16 3.467 11.155 0.567 118 HG SER 16 HG SER 16 3.319 12.449 -1.053 119 H ASN 17 H ASN 17 0.718 9.226 1.252 120 HA ASN 17 HA ASN 17 2.328 7.579 3.017 121 1HB ASN 17 1HB ASN 17 -0.599 8.378 3.178 122 2HB ASN 17 2HB ASN 17 0.341 7.683 4.488 123 1HD2 ASN 17 1HD2 ASN 17 1.070 9.262 5.921 124 2HD2 ASN 17 2HD2 ASN 17 1.470 10.855 5.493 125 H LEU 18 H LEU 18 0.767 6.689 0.306 126 HA LEU 18 HA LEU 18 -0.112 4.043 1.345 127 1HB LEU 18 1HB LEU 18 -1.745 5.548 0.001 128 2HB LEU 18 2HB LEU 18 -0.700 5.287 -1.391 129 HG LEU 18 HG LEU 18 -2.777 3.807 -1.280 130 1HD1 LEU 18 1HD1 LEU 18 -0.882 3.188 -2.722 131 2HD1 LEU 18 2HD1 LEU 18 -1.669 1.778 -2.047 132 3HD1 LEU 18 3HD1 LEU 18 -0.134 2.312 -1.401 133 1HD2 LEU 18 1HD2 LEU 18 -1.243 2.374 0.944 134 2HD2 LEU 18 2HD2 LEU 18 -2.724 1.821 0.205 135 3HD2 LEU 18 3HD2 LEU 18 -2.726 3.284 1.170 136 H LYS 19 H LYS 19 1.704 5.672 -1.230 137 HA LYS 19 HA LYS 19 2.861 3.364 -2.408 138 1HB LYS 19 1HB LYS 19 4.772 4.847 -3.132 139 2HB LYS 19 2HB LYS 19 3.199 5.516 -3.509 140 1HG LYS 19 2HG LYS 19 3.345 7.110 -1.695 141 2HG LYS 19 1HG LYS 19 4.799 6.370 -1.058 142 1HD LYS 19 2HD LYS 19 5.334 8.419 -2.254 143 2HD LYS 19 1HD LYS 19 6.094 7.022 -2.983 144 1HE LYS 19 2HE LYS 19 3.460 8.098 -4.065 145 2HE LYS 19 1HE LYS 19 5.011 8.736 -4.594 146 1HZ LYS 19 1HZ LYS 19 5.185 7.059 -5.971 147 2HZ LYS 19 2HZ LYS 19 3.714 6.408 -5.427 148 3HZ LYS 19 3HZ LYS 19 5.171 5.963 -4.679 149 H THR 20 H THR 20 4.103 5.396 0.269 150 HA THR 20 HA THR 20 6.449 4.004 0.856 151 HB THR 20 HB THR 20 5.759 6.194 1.935 152 HG1 THR 20 HG1 THR 20 7.139 5.508 3.340 153 1HG2 THR 20 1HG2 THR 20 3.997 4.417 3.724 154 2HG2 THR 20 2HG2 THR 20 3.346 5.489 2.494 155 3HG2 THR 20 3HG2 THR 20 4.220 6.149 3.867 156 H HIS 21 H HIS 21 3.150 3.273 1.875 157 HA HIS 21 HA HIS 21 3.745 1.127 3.654 158 1HB HIS 21 1HB HIS 21 1.502 1.998 3.670 159 2HB HIS 21 2HB HIS 21 1.287 1.778 1.951 160 HD1 HIS 21 HD1 HIS 21 1.734 -0.404 4.982 161 HD2 HIS 21 HD2 HIS 21 0.163 -0.582 1.215 162 HE1 HIS 21 HE1 HIS 21 0.603 -2.592 4.802 163 H ILE 22 H ILE 22 2.521 0.818 0.319 164 HA ILE 22 HA ILE 22 3.054 -1.879 -0.113 165 HB ILE 22 HB ILE 22 3.382 0.400 -2.144 166 1HG1 ILE 22 2HG1 ILE 22 0.955 -1.376 -1.546 167 2HG1 ILE 22 1HG1 ILE 22 1.124 0.256 -0.937 168 1HG2 ILE 22 1HG2 ILE 22 4.385 -1.761 -2.933 169 2HG2 ILE 22 2HG2 ILE 22 2.936 -1.397 -3.842 170 3HG2 ILE 22 3HG2 ILE 22 2.888 -2.591 -2.555 171 1HD1 ILE 22 1HD ILE 22 1.027 -0.491 -3.893 172 2HD1 ILE 22 2HD ILE 22 1.217 1.136 -3.259 173 3HD1 ILE 22 3HD ILE 22 -0.265 0.241 -2.973 174 H LYS 23 H LYS 23 5.203 0.783 -0.830 175 HA LYS 23 HA LYS 23 7.464 -0.250 -1.818 176 1HB LYS 23 1HB LYS 23 7.009 2.152 -1.267 177 2HB LYS 23 2HB LYS 23 7.343 1.814 0.404 178 1HG LYS 23 2HG LYS 23 9.324 2.794 -0.537 179 2HG LYS 23 1HG LYS 23 9.678 1.118 -0.196 180 1HD LYS 23 2HD LYS 23 10.571 1.753 -2.394 181 2HD LYS 23 1HD LYS 23 9.323 0.548 -2.615 182 1HE LYS 23 2HE LYS 23 9.089 2.364 -4.268 183 2HE LYS 23 1HE LYS 23 7.709 2.434 -3.195 184 1HZ LYS 23 1HZ LYS 23 8.271 4.479 -2.637 185 2HZ LYS 23 2HZ LYS 23 9.571 4.414 -3.729 186 3HZ LYS 23 3HZ LYS 23 9.800 3.968 -2.107 187 H THR 24 H THR 24 6.808 -0.205 1.679 188 HA THR 24 HA THR 24 9.106 -2.068 2.057 189 HB THR 24 HB THR 24 9.074 -1.176 4.472 190 HG1 THR 24 HG1 THR 24 7.308 -0.172 4.920 191 1HG2 THR 24 1HG2 THR 24 9.093 1.041 2.342 192 2HG2 THR 24 2HG2 THR 24 10.478 0.010 2.664 193 3HG2 THR 24 3HG2 THR 24 9.880 1.090 3.912 194 H LYS 25 H LYS 25 5.741 -2.228 2.209 195 HA LYS 25 HA LYS 25 5.785 -4.460 4.177 196 1HB LYS 25 1HB LYS 25 3.566 -2.723 3.077 197 2HB LYS 25 2HB LYS 25 3.200 -4.246 3.870 198 1HG LYS 25 2HG LYS 25 2.997 -2.458 5.477 199 2HG LYS 25 1HG LYS 25 4.356 -3.467 5.912 200 1HD LYS 25 2HD LYS 25 5.937 -1.824 5.034 201 2HD LYS 25 1HD LYS 25 4.622 -0.846 4.396 202 1HE LYS 25 2HE LYS 25 3.778 -0.426 6.659 203 2HE LYS 25 1HE LYS 25 5.030 -1.465 7.340 204 1HZ LYS 25 1HZ LYS 25 6.374 0.250 7.363 205 2HZ LYS 25 2HZ LYS 25 5.192 1.241 6.650 206 3HZ LYS 25 3HZ LYS 25 6.275 0.357 5.677 207 H HIS 26 H HIS 26 5.397 -3.890 0.772 208 HA HIS 26 HA HIS 26 4.736 -6.779 0.426 209 1HB HIS 26 1HB HIS 26 3.674 -4.466 -1.208 210 2HB HIS 26 2HB HIS 26 3.334 -6.162 -1.505 211 HD1 HIS 26 HD1 HIS 26 2.532 -7.220 1.121 212 HD2 HIS 26 HD2 HIS 26 1.530 -3.399 0.073 213 HE1 HIS 26 HE1 HIS 26 0.598 -6.604 2.531 214 H SER 27 H SER 27 6.343 -4.045 -1.099 215 HA SER 27 HA SER 27 7.552 -5.900 -3.089 216 1HB SER 27 2HB SER 27 8.225 -3.707 -4.237 217 2HB SER 27 1HB SER 27 6.489 -3.985 -4.088 218 HG SER 27 HG SER 27 7.347 -2.848 -1.841 219 H LYS 28 H LYS 28 8.840 -3.070 -1.584 220 HA LYS 28 HA LYS 28 10.782 -3.187 0.046 221 1HB LYS 28 1HB LYS 28 11.631 -5.447 -0.735 222 2HB LYS 28 2HB LYS 28 12.013 -4.766 -2.314 223 1HG LYS 28 2HG LYS 28 13.794 -3.429 -1.369 224 2HG LYS 28 1HG LYS 28 13.265 -3.766 0.274 225 1HD LYS 28 2HD LYS 28 13.892 -6.148 -0.043 226 2HD LYS 28 1HD LYS 28 14.304 -5.843 -1.722 227 1HE LYS 28 2HE LYS 28 16.344 -5.856 -0.300 228 2HE LYS 28 1HE LYS 28 16.096 -4.257 -0.982 229 1HZ LYS 28 1HZ LYS 28 16.007 -3.435 1.040 230 2HZ LYS 28 2HZ LYS 28 16.285 -4.977 1.697 231 3HZ LYS 28 3HZ LYS 28 14.697 -4.436 1.438 232 H GLU 29 H GLU 29 12.909 -1.930 -0.613 233 HA GLU 29 HA GLU 29 12.103 0.396 -2.110 234 1HB GLU 29 1HB GLU 29 13.698 0.435 -0.171 235 2HB GLU 29 2HB GLU 29 14.886 -0.405 -1.147 236 1HG GLU 29 2HG GLU 29 14.789 1.517 -2.822 237 2HG GLU 29 1HG GLU 29 13.697 2.352 -1.732 238 H LYS 30 H LYS 30 14.505 -2.133 -2.697 239 HA LYS 30 HA LYS 30 14.541 -1.402 -5.609 240 1HB LYS 30 1HB LYS 30 16.672 -2.816 -3.966 241 2HB LYS 30 2HB LYS 30 16.808 -2.385 -5.669 242 1HG LYS 30 2HG LYS 30 16.567 0.029 -5.064 243 2HG LYS 30 1HG LYS 30 16.523 -0.406 -3.365 244 1HD LYS 30 2HD LYS 30 18.841 -0.986 -5.257 245 2HD LYS 30 1HD LYS 30 18.801 0.316 -4.085 246 1HE LYS 30 2HE LYS 30 18.593 -1.379 -2.238 247 2HE LYS 30 1HE LYS 30 18.716 -2.667 -3.430 248 1HZ LYS 30 1HZ LYS 30 20.771 -1.274 -2.198 249 2HZ LYS 30 2HZ LYS 30 20.823 -0.894 -3.853 250 3HZ LYS 30 3HZ LYS 30 20.876 -2.514 -3.354 Start of MODEL 12 1 1H LYS 1 1H LYS 1 -12.786 11.903 -1.447 2 2H LYS 1 2H LYS 1 -12.086 11.656 -2.972 3 3H LYS 1 3H LYS 1 -11.113 11.662 -1.587 4 HA LYS 1 HA LYS 1 -13.098 9.750 -1.172 5 1HB LYS 1 2HB LYS 1 -11.542 9.259 -3.762 6 2HB LYS 1 1HB LYS 1 -12.772 8.228 -3.053 7 1HG LYS 1 2HG LYS 1 -14.463 10.061 -3.401 8 2HG LYS 1 1HG LYS 1 -13.239 11.010 -4.227 9 1HD LYS 1 2HD LYS 1 -12.938 8.909 -5.765 10 2HD LYS 1 1HD LYS 1 -14.475 8.389 -5.101 11 1HE LYS 1 2HE LYS 1 -13.973 11.008 -6.583 12 2HE LYS 1 1HE LYS 1 -14.867 9.626 -7.189 13 1HZ LYS 1 1HZ LYS 1 -16.674 10.445 -6.272 14 2HZ LYS 1 2HZ LYS 1 -15.794 11.758 -5.657 15 3HZ LYS 1 3HZ LYS 1 -15.968 10.349 -4.728 16 H THR 2 H THR 2 -11.738 7.487 -1.388 17 HA THR 2 HA THR 2 -9.090 8.006 -0.075 18 HB THR 2 HB THR 2 -11.027 5.663 0.435 19 HG1 THR 2 HG1 THR 2 -12.024 7.147 1.548 20 1HG2 THR 2 1HG2 THR 2 -9.752 5.407 2.532 21 2HG2 THR 2 2HG2 THR 2 -8.736 6.780 2.131 22 3HG2 THR 2 3HG2 THR 2 -8.619 5.283 1.207 23 H TYR 3 H TYR 3 -7.675 6.037 -0.201 24 HA TYR 3 HA TYR 3 -7.693 4.912 -2.972 25 1HB TYR 3 1HB TYR 3 -5.323 5.409 -1.109 26 2HB TYR 3 2HB TYR 3 -5.218 4.699 -2.719 27 HD1 TYR 3 HD1 TYR 3 -7.353 6.874 -3.859 28 HD2 TYR 3 HD2 TYR 3 -3.675 7.067 -1.708 29 HE1 TYR 3 HE1 TYR 3 -6.893 9.082 -4.816 30 HE2 TYR 3 HE2 TYR 3 -3.244 9.256 -2.669 31 HH TYR 3 HH TYR 3 -3.780 10.657 -4.314 32 H GLN 4 H GLN 4 -6.486 2.853 -3.078 33 HA GLN 4 HA GLN 4 -7.019 1.079 -0.726 34 1HB GLN 4 1HB GLN 4 -8.768 0.806 -2.484 35 2HB GLN 4 2HB GLN 4 -7.522 0.548 -3.700 36 1HG GLN 4 2HG GLN 4 -8.584 -1.569 -3.000 37 2HG GLN 4 1HG GLN 4 -6.873 -1.578 -2.650 38 1HE2 GLN 4 2HE2 GLN 4 -6.474 -2.448 -0.615 39 2HE2 GLN 4 1HE2 GLN 4 -7.500 -2.313 0.734 40 H CYS 5 H CYS 5 -5.824 -0.991 -0.991 41 HA CYS 5 HA CYS 5 -3.001 -0.487 -1.830 42 1HB CYS 5 1HB CYS 5 -3.271 -1.027 0.548 43 2HB CYS 5 2HB CYS 5 -4.235 -2.450 0.157 44 H GLN 6 H GLN 6 -5.442 -3.008 -1.617 45 HA GLN 6 HA GLN 6 -6.218 -4.588 -3.144 46 1HB GLN 6 1HB GLN 6 -5.434 -2.811 -4.953 47 2HB GLN 6 2HB GLN 6 -4.005 -3.815 -5.108 48 1HG GLN 6 2HG GLN 6 -5.548 -5.799 -5.609 49 2HG GLN 6 1HG GLN 6 -6.874 -4.655 -5.634 50 1HE2 GLN 6 1HE2 GLN 6 -4.183 -3.017 -6.892 51 2HE2 GLN 6 2HE2 GLN 6 -4.469 -3.341 -8.531 52 H TYR 7 H TYR 7 -3.745 -4.673 -1.302 53 HA TYR 7 HA TYR 7 -2.741 -7.325 -2.262 54 1HB TYR 7 1HB TYR 7 -1.090 -5.160 -0.868 55 2HB TYR 7 2HB TYR 7 -0.487 -6.708 -1.426 56 HD1 TYR 7 HD1 TYR 7 -1.369 -7.225 -4.011 57 HD2 TYR 7 HD2 TYR 7 -0.652 -3.360 -2.372 58 HE1 TYR 7 HE1 TYR 7 -1.110 -6.320 -6.262 59 HE2 TYR 7 HE2 TYR 7 -0.395 -2.461 -4.632 60 HH TYR 7 HH TYR 7 -0.674 -4.546 -7.498 61 H CYS 8 H CYS 8 -3.201 -5.321 0.706 62 HA CYS 8 HA CYS 8 -3.468 -7.887 2.200 63 1HB CYS 8 1HB CYS 8 -2.677 -6.598 4.142 64 2HB CYS 8 2HB CYS 8 -1.502 -6.577 2.859 65 H GLU 9 H GLU 9 -4.337 -5.289 4.013 66 HA GLU 9 HA GLU 9 -7.171 -5.170 3.078 67 1HB GLU 9 1HB GLU 9 -6.497 -5.640 6.013 68 2HB GLU 9 2HB GLU 9 -8.080 -5.645 5.285 69 1HG GLU 9 2HG GLU 9 -7.639 -7.939 5.628 70 2HG GLU 9 1HG GLU 9 -7.312 -7.704 3.924 71 H LEU 10 H LEU 10 -4.879 -3.308 3.138 72 HA LEU 10 HA LEU 10 -5.946 -1.211 4.981 73 1HB LEU 10 1HB LEU 10 -3.679 -1.870 5.434 74 2HB LEU 10 2HB LEU 10 -3.198 -1.622 3.756 75 HG LEU 10 HG LEU 10 -4.314 0.736 5.299 76 1HD1 LEU 10 1HD1 LEU 10 -2.641 -0.309 6.819 77 2HD1 LEU 10 2HD1 LEU 10 -2.029 1.204 6.172 78 3HD1 LEU 10 3HD1 LEU 10 -1.459 -0.329 5.524 79 1HD2 LEU 10 1HD2 LEU 10 -2.052 0.425 3.244 80 2HD2 LEU 10 2HD2 LEU 10 -2.670 1.945 3.861 81 3HD2 LEU 10 3HD2 LEU 10 -3.667 0.945 2.832 82 H ARG 11 H ARG 11 -6.072 0.870 4.383 83 HA ARG 11 HA ARG 11 -6.324 1.517 1.469 84 1HB ARG 11 1HB ARG 11 -8.088 2.556 3.735 85 2HB ARG 11 2HB ARG 11 -8.271 2.952 2.044 86 1HG ARG 11 2HG ARG 11 -8.643 0.397 1.683 87 2HG ARG 11 1HG ARG 11 -8.789 0.300 3.431 88 1HD ARG 11 2HD ARG 11 -10.562 2.198 3.241 89 2HD ARG 11 1HD ARG 11 -10.521 1.920 1.511 90 HE ARG 11 HE ARG 11 -12.329 0.566 2.410 91 1HH1 ARG 11 1HH2 ARG 11 -10.111 -1.329 1.341 92 2HH1 ARG 11 2HH2 ARG 11 -10.202 -2.569 2.541 93 1HH2 ARG 11 2HH1 ARG 11 -12.045 -0.616 4.765 94 2HH2 ARG 11 1HH1 ARG 11 -11.314 -2.165 4.512 95 H SER 12 H SER 12 -5.881 3.807 1.071 96 HA SER 12 HA SER 12 -4.303 5.148 3.246 97 1HB SER 12 2HB SER 12 -3.620 4.929 0.284 98 2HB SER 12 1HB SER 12 -2.716 5.916 1.444 99 HG SER 12 HG SER 12 -3.161 3.461 2.456 100 H ALA 13 H ALA 13 -3.992 7.488 2.789 101 HA ALA 13 HA ALA 13 -6.543 8.660 1.754 102 1HB ALA 13 1HB ALA 13 -4.556 9.757 3.775 103 2HB ALA 13 2HB ALA 13 -6.107 9.017 4.153 104 3HB ALA 13 3HB ALA 13 -6.049 10.543 3.281 105 H ASP 14 H ASP 14 -3.078 9.402 2.040 106 HA ASP 14 HA ASP 14 -3.326 11.079 -0.429 107 1HB ASP 14 1HB ASP 14 -2.506 12.311 1.550 108 2HB ASP 14 2HB ASP 14 -1.224 11.138 1.772 109 H SER 15 H SER 15 -1.741 10.987 -1.946 110 HA SER 15 HA SER 15 -1.022 8.510 -2.980 111 1HB SER 15 2HB SER 15 0.321 11.224 -3.402 112 2HB SER 15 1HB SER 15 0.454 9.843 -4.508 113 HG SER 15 HG SER 15 -1.559 11.586 -4.214 114 H SER 16 H SER 16 1.149 10.757 -1.328 115 HA SER 16 HA SER 16 3.513 9.304 -1.207 116 1HB SER 16 2HB SER 16 3.204 11.651 -0.312 117 2HB SER 16 1HB SER 16 2.368 10.972 1.096 118 HG SER 16 HG SER 16 4.254 10.539 1.854 119 H ASN 17 H ASN 17 1.122 9.345 1.382 120 HA ASN 17 HA ASN 17 2.027 7.364 3.058 121 1HB ASN 17 1HB ASN 17 -0.872 7.928 2.265 122 2HB ASN 17 2HB ASN 17 -0.395 6.999 3.679 123 1HD2 ASN 17 2HD2 ASN 17 -0.512 8.266 5.513 124 2HD2 ASN 17 1HD2 ASN 17 -0.102 9.909 5.600 125 H LEU 18 H LEU 18 -0.275 6.751 0.441 126 HA LEU 18 HA LEU 18 -0.327 3.959 0.652 127 1HB LEU 18 1HB LEU 18 -1.895 5.432 -0.771 128 2HB LEU 18 2HB LEU 18 -0.574 5.686 -1.897 129 HG LEU 18 HG LEU 18 -2.400 4.011 -2.552 130 1HD1 LEU 18 1HD1 LEU 18 -0.823 2.506 -3.685 131 2HD1 LEU 18 2HD1 LEU 18 0.491 3.032 -2.662 132 3HD1 LEU 18 3HD1 LEU 18 -0.259 4.158 -3.781 133 1HD2 LEU 18 1HD2 LEU 18 -2.106 1.692 -1.722 134 2HD2 LEU 18 2HD2 LEU 18 -2.578 2.780 -0.434 135 3HD2 LEU 18 3HD2 LEU 18 -0.912 2.241 -0.568 136 H LYS 19 H LYS 19 1.697 5.753 -1.645 137 HA LYS 19 HA LYS 19 3.065 3.518 -2.705 138 1HB LYS 19 1HB LYS 19 4.118 6.330 -2.179 139 2HB LYS 19 2HB LYS 19 4.923 5.152 -3.205 140 1HG LYS 19 2HG LYS 19 2.749 4.976 -4.545 141 2HG LYS 19 1HG LYS 19 2.139 6.334 -3.631 142 1HD LYS 19 2HD LYS 19 4.650 6.366 -5.366 143 2HD LYS 19 1HD LYS 19 3.089 7.009 -5.833 144 1HE LYS 19 2HE LYS 19 4.727 8.025 -3.466 145 2HE LYS 19 1HE LYS 19 4.616 8.803 -5.035 146 1HZ LYS 19 1HZ LYS 19 2.870 9.018 -2.875 147 2HZ LYS 19 2HZ LYS 19 2.022 8.300 -4.153 148 3HZ LYS 19 3HZ LYS 19 2.788 9.796 -4.380 149 H THR 20 H THR 20 3.948 5.508 0.092 150 HA THR 20 HA THR 20 6.284 4.194 0.894 151 HB THR 20 HB THR 20 4.141 5.455 2.731 152 HG1 THR 20 HG1 THR 20 6.280 6.935 2.069 153 1HG2 THR 20 1HG2 THR 20 6.086 4.219 3.903 154 2HG2 THR 20 2HG2 THR 20 6.106 5.956 4.169 155 3HG2 THR 20 3HG2 THR 20 7.198 5.231 2.998 156 H HIS 21 H HIS 21 2.905 3.518 1.911 157 HA HIS 21 HA HIS 21 3.377 1.345 3.595 158 1HB HIS 21 1HB HIS 21 1.145 2.239 3.414 159 2HB HIS 21 2HB HIS 21 1.059 1.949 1.689 160 HD1 HIS 21 HD1 HIS 21 1.263 -0.065 4.852 161 HD2 HIS 21 HD2 HIS 21 0.063 -0.506 0.975 162 HE1 HIS 21 HE1 HIS 21 0.209 -2.296 4.704 163 H ILE 22 H ILE 22 2.595 1.141 0.150 164 HA ILE 22 HA ILE 22 3.055 -1.631 -0.174 165 HB ILE 22 HB ILE 22 3.250 0.666 -2.185 166 1HG1 ILE 22 2HG1 ILE 22 0.990 -1.238 -1.361 167 2HG1 ILE 22 1HG1 ILE 22 1.063 0.468 -0.989 168 1HG2 ILE 22 1HG2 ILE 22 2.912 -2.337 -2.713 169 2HG2 ILE 22 2HG2 ILE 22 4.357 -1.414 -3.080 170 3HG2 ILE 22 3HG2 ILE 22 2.870 -1.078 -3.935 171 1HD1 ILE 22 1HD ILE 22 0.937 0.994 -3.424 172 2HD1 ILE 22 2HD ILE 22 -0.458 0.095 -2.857 173 3HD1 ILE 22 3HD ILE 22 0.787 -0.718 -3.774 174 H LYS 23 H LYS 23 5.350 0.945 -0.025 175 HA LYS 23 HA LYS 23 7.565 -0.498 -1.214 176 1HB LYS 23 1HB LYS 23 7.299 2.088 -0.979 177 2HB LYS 23 2HB LYS 23 7.688 1.872 0.691 178 1HG LYS 23 2HG LYS 23 9.742 2.476 -0.326 179 2HG LYS 23 1HG LYS 23 9.869 0.787 0.080 180 1HD LYS 23 2HD LYS 23 10.827 1.031 -2.101 181 2HD LYS 23 1HD LYS 23 9.286 0.251 -2.370 182 1HE LYS 23 2HE LYS 23 9.721 3.264 -2.612 183 2HE LYS 23 1HE LYS 23 9.819 2.166 -3.974 184 1HZ LYS 23 1HZ LYS 23 7.556 3.340 -2.850 185 2HZ LYS 23 2HZ LYS 23 7.418 1.657 -2.657 186 3HZ LYS 23 3HZ LYS 23 7.658 2.313 -4.197 187 H THR 24 H THR 24 6.693 0.285 2.111 188 HA THR 24 HA THR 24 8.843 -1.381 3.174 189 HB THR 24 HB THR 24 7.987 -0.546 5.444 190 HG1 THR 24 HG1 THR 24 5.916 -0.220 5.321 191 1HG2 THR 24 1HG2 THR 24 7.919 1.704 3.347 192 2HG2 THR 24 2HG2 THR 24 9.415 1.070 4.014 193 3HG2 THR 24 3HG2 THR 24 8.261 1.877 5.060 194 H LYS 25 H LYS 25 5.451 -1.800 2.825 195 HA LYS 25 HA LYS 25 5.546 -4.299 4.433 196 1HB LYS 25 1HB LYS 25 3.155 -2.808 3.262 197 2HB LYS 25 2HB LYS 25 3.081 -4.182 4.359 198 1HG LYS 25 2HG LYS 25 4.181 -1.412 4.994 199 2HG LYS 25 1HG LYS 25 2.705 -2.122 5.614 200 1HD LYS 25 2HD LYS 25 4.094 -3.946 6.703 201 2HD LYS 25 1HD LYS 25 5.543 -3.088 6.208 202 1HE LYS 25 2HE LYS 25 3.383 -1.977 8.032 203 2HE LYS 25 1HE LYS 25 4.970 -2.539 8.529 204 1HZ LYS 25 1HZ LYS 25 5.337 -0.624 6.513 205 2HZ LYS 25 2HZ LYS 25 5.759 -0.559 8.150 206 3HZ LYS 25 3HZ LYS 25 4.236 -0.014 7.643 207 H HIS 26 H HIS 26 5.373 -3.135 1.194 208 HA HIS 26 HA HIS 26 5.096 -5.990 0.296 209 1HB HIS 26 1HB HIS 26 3.748 -3.632 -1.103 210 2HB HIS 26 2HB HIS 26 3.653 -5.323 -1.542 211 HD1 HIS 26 HD1 HIS 26 2.825 -6.715 0.886 212 HD2 HIS 26 HD2 HIS 26 1.401 -2.975 0.098 213 HE1 HIS 26 HE1 HIS 26 0.728 -6.483 2.181 214 H SER 27 H SER 27 7.478 -4.415 0.599 215 HA SER 27 HA SER 27 8.871 -3.181 -1.252 216 1HB SER 27 2HB SER 27 10.823 -4.824 -0.871 217 2HB SER 27 1HB SER 27 10.014 -4.308 0.610 218 HG SER 27 HG SER 27 10.240 -6.758 -0.370 219 H LYS 28 H LYS 28 8.482 -6.602 -1.742 220 HA LYS 28 HA LYS 28 8.587 -6.290 -4.724 221 1HB LYS 28 1HB LYS 28 9.485 -8.671 -4.711 222 2HB LYS 28 2HB LYS 28 10.567 -7.529 -3.919 223 1HG LYS 28 2HG LYS 28 9.728 -8.237 -1.705 224 2HG LYS 28 1HG LYS 28 8.590 -9.338 -2.467 225 1HD LYS 28 2HD LYS 28 10.395 -10.700 -3.368 226 2HD LYS 28 1HD LYS 28 11.603 -9.519 -2.893 227 1HE LYS 28 2HE LYS 28 11.542 -11.407 -1.291 228 2HE LYS 28 1HE LYS 28 11.049 -9.924 -0.491 229 1HZ LYS 28 1HZ LYS 28 9.157 -10.856 0.034 230 2HZ LYS 28 2HZ LYS 28 9.638 -12.303 -0.715 231 3HZ LYS 28 3HZ LYS 28 8.784 -11.129 -1.601 232 H GLU 29 H GLU 29 7.487 -8.334 -5.712 233 HA GLU 29 HA GLU 29 5.248 -8.922 -6.279 234 1HB GLU 29 1HB GLU 29 6.035 -10.512 -3.799 235 2HB GLU 29 2HB GLU 29 4.706 -10.972 -4.842 236 1HG GLU 29 2HG GLU 29 7.620 -10.674 -5.728 237 2HG GLU 29 1HG GLU 29 6.810 -12.196 -5.412 238 H LYS 30 H LYS 30 4.810 -6.676 -5.378 239 HA LYS 30 HA LYS 30 3.682 -5.367 -3.598 240 1HB LYS 30 1HB LYS 30 1.881 -6.193 -5.894 241 2HB LYS 30 2HB LYS 30 1.699 -4.748 -4.903 242 1HG LYS 30 2HG LYS 30 3.961 -3.975 -5.612 243 2HG LYS 30 1HG LYS 30 4.110 -5.379 -6.654 244 1HD LYS 30 2HD LYS 30 2.022 -4.656 -7.867 245 2HD LYS 30 1HD LYS 30 2.003 -3.200 -6.884 246 1HE LYS 30 2HE LYS 30 4.262 -2.583 -7.736 247 2HE LYS 30 1HE LYS 30 4.274 -4.031 -8.736 248 1HZ LYS 30 1HZ LYS 30 3.155 -1.553 -9.305 249 2HZ LYS 30 2HZ LYS 30 1.881 -2.674 -9.201 250 3HZ LYS 30 3HZ LYS 30 3.171 -2.952 -10.269 Start of MODEL 13 1 1H LYS 1 1H LYS 1 -10.527 9.183 -3.726 2 2H LYS 1 2H LYS 1 -11.363 10.601 -4.146 3 3H LYS 1 3H LYS 1 -12.131 9.092 -4.276 4 HA LYS 1 HA LYS 1 -12.040 10.838 -2.082 5 1HB LYS 1 2HB LYS 1 -13.190 8.016 -2.413 6 2HB LYS 1 1HB LYS 1 -13.604 9.123 -1.119 7 1HG LYS 1 2HG LYS 1 -14.496 10.745 -2.735 8 2HG LYS 1 1HG LYS 1 -14.025 9.715 -4.079 9 1HD LYS 1 2HD LYS 1 -15.545 7.922 -3.236 10 2HD LYS 1 1HD LYS 1 -15.994 8.942 -1.879 11 1HE LYS 1 2HE LYS 1 -17.701 9.095 -3.660 12 2HE LYS 1 1HE LYS 1 -16.897 10.643 -3.447 13 1HZ LYS 1 1HZ LYS 1 -15.446 9.178 -5.327 14 2HZ LYS 1 2HZ LYS 1 -16.340 10.605 -5.551 15 3HZ LYS 1 3HZ LYS 1 -17.083 9.092 -5.757 16 H THR 2 H THR 2 -11.293 7.384 -2.184 17 HA THR 2 HA THR 2 -9.208 7.773 -0.068 18 HB THR 2 HB THR 2 -11.071 5.361 -0.356 19 HG1 THR 2 HG1 THR 2 -11.424 7.850 0.644 20 1HG2 THR 2 1HG2 THR 2 -8.937 4.955 1.003 21 2HG2 THR 2 2HG2 THR 2 -10.391 4.914 1.974 22 3HG2 THR 2 3HG2 THR 2 -9.373 6.342 1.996 23 H TYR 3 H TYR 3 -7.700 5.976 -0.039 24 HA TYR 3 HA TYR 3 -7.032 4.874 -2.741 25 1HB TYR 3 1HB TYR 3 -5.137 5.930 -0.574 26 2HB TYR 3 2HB TYR 3 -4.628 5.186 -2.080 27 HD1 TYR 3 HD1 TYR 3 -6.807 8.028 -0.891 28 HD2 TYR 3 HD2 TYR 3 -4.196 6.537 -3.898 29 HE1 TYR 3 HE1 TYR 3 -6.942 10.162 -2.071 30 HE2 TYR 3 HE2 TYR 3 -4.326 8.672 -5.059 31 HH TYR 3 HH TYR 3 -6.344 11.331 -3.811 32 H GLN 4 H GLN 4 -6.458 2.686 -2.703 33 HA GLN 4 HA GLN 4 -6.412 1.366 -0.011 34 1HB GLN 4 1HB GLN 4 -8.592 1.174 -1.322 35 2HB GLN 4 2HB GLN 4 -7.719 0.229 -2.527 36 1HG GLN 4 2HG GLN 4 -7.749 -1.655 -1.235 37 2HG GLN 4 1HG GLN 4 -7.317 -0.790 0.232 38 1HE2 GLN 4 2HE2 GLN 4 -8.878 -0.901 1.734 39 2HE2 GLN 4 1HE2 GLN 4 -10.554 -0.923 1.465 40 H CYS 5 H CYS 5 -5.660 -1.002 -0.304 41 HA CYS 5 HA CYS 5 -3.073 -0.959 -1.790 42 1HB CYS 5 1HB CYS 5 -2.969 -1.150 0.672 43 2HB CYS 5 2HB CYS 5 -3.983 -2.593 0.607 44 H GLN 6 H GLN 6 -2.376 -3.021 -2.674 45 HA GLN 6 HA GLN 6 -4.642 -4.708 -3.691 46 1HB GLN 6 1HB GLN 6 -3.452 -3.107 -5.327 47 2HB GLN 6 2HB GLN 6 -2.014 -4.076 -5.093 48 1HG GLN 6 2HG GLN 6 -3.243 -6.087 -5.991 49 2HG GLN 6 1HG GLN 6 -4.659 -5.081 -6.238 50 1HE2 GLN 6 1HE2 GLN 6 -1.757 -3.333 -6.859 51 2HE2 GLN 6 2HE2 GLN 6 -1.747 -3.501 -8.544 52 H TYR 7 H TYR 7 -2.988 -5.030 -1.291 53 HA TYR 7 HA TYR 7 -1.929 -7.758 -1.860 54 1HB TYR 7 1HB TYR 7 -0.504 -5.625 -0.231 55 2HB TYR 7 2HB TYR 7 0.079 -7.262 -0.480 56 HD1 TYR 7 HD1 TYR 7 0.209 -8.017 -3.042 57 HD2 TYR 7 HD2 TYR 7 0.202 -3.959 -1.752 58 HE1 TYR 7 HE1 TYR 7 1.193 -7.338 -5.176 59 HE2 TYR 7 HE2 TYR 7 1.180 -3.281 -3.891 60 HH TYR 7 HH TYR 7 2.058 -3.960 -5.806 61 H CYS 8 H CYS 8 -2.703 -5.453 0.709 62 HA CYS 8 HA CYS 8 -3.760 -7.727 2.349 63 1HB CYS 8 1HB CYS 8 -3.225 -6.430 4.322 64 2HB CYS 8 2HB CYS 8 -1.821 -6.631 3.330 65 H GLU 9 H GLU 9 -4.234 -4.329 1.652 66 HA GLU 9 HA GLU 9 -6.488 -3.625 0.789 67 1HB GLU 9 1HB GLU 9 -7.373 -5.129 3.315 68 2HB GLU 9 2HB GLU 9 -8.300 -3.772 2.783 69 1HG GLU 9 2HG GLU 9 -7.607 -6.044 0.887 70 2HG GLU 9 1HG GLU 9 -9.104 -5.962 1.799 71 H LEU 10 H LEU 10 -4.323 -3.042 3.159 72 HA LEU 10 HA LEU 10 -5.293 -1.071 4.847 73 1HB LEU 10 1HB LEU 10 -2.916 -1.820 4.829 74 2HB LEU 10 2HB LEU 10 -2.645 -0.958 3.318 75 HG LEU 10 HG LEU 10 -3.730 0.621 5.673 76 1HD1 LEU 10 1HD1 LEU 10 -1.811 -0.703 6.602 77 2HD1 LEU 10 2HD1 LEU 10 -1.409 1.000 6.485 78 3HD1 LEU 10 3HD1 LEU 10 -0.795 -0.127 5.292 79 1HD2 LEU 10 1HD2 LEU 10 -2.329 2.416 4.654 80 2HD2 LEU 10 2HD2 LEU 10 -3.366 1.752 3.416 81 3HD2 LEU 10 3HD2 LEU 10 -1.680 1.284 3.483 82 H ARG 11 H ARG 11 -6.015 0.969 4.660 83 HA ARG 11 HA ARG 11 -5.932 2.218 1.955 84 1HB ARG 11 1HB ARG 11 -8.252 3.052 2.462 85 2HB ARG 11 2HB ARG 11 -8.117 1.321 2.294 86 1HG ARG 11 2HG ARG 11 -7.948 1.269 4.918 87 2HG ARG 11 1HG ARG 11 -8.526 2.926 4.845 88 1HD ARG 11 2HD ARG 11 -10.516 1.600 5.005 89 2HD ARG 11 1HD ARG 11 -10.421 1.973 3.291 90 HE ARG 11 HE ARG 11 -9.121 -0.343 3.215 91 1HH1 ARG 11 1HH2 ARG 11 -11.208 0.153 5.864 92 2HH1 ARG 11 2HH2 ARG 11 -12.068 -1.333 5.629 93 1HH2 ARG 11 1HH1 ARG 11 -10.493 -2.131 2.635 94 2HH2 ARG 11 2HH1 ARG 11 -11.657 -2.605 3.814 95 H SER 12 H SER 12 -5.702 4.259 1.761 96 HA SER 12 HA SER 12 -5.080 6.024 4.089 97 1HB SER 12 2HB SER 12 -2.959 5.209 2.861 98 2HB SER 12 1HB SER 12 -3.589 5.984 1.403 99 HG SER 12 HG SER 12 -3.714 7.617 3.576 100 H ALA 13 H ALA 13 -4.816 8.333 2.952 101 HA ALA 13 HA ALA 13 -7.329 8.862 1.409 102 1HB ALA 13 1HB ALA 13 -5.904 10.621 3.433 103 2HB ALA 13 2HB ALA 13 -7.399 9.750 3.717 104 3HB ALA 13 3HB ALA 13 -7.364 11.063 2.552 105 H ASP 14 H ASP 14 -4.017 8.969 1.305 106 HA ASP 14 HA ASP 14 -4.029 10.761 -1.073 107 1HB ASP 14 1HB ASP 14 -1.760 11.636 -0.184 108 2HB ASP 14 2HB ASP 14 -3.170 12.161 0.727 109 H SER 15 H SER 15 -1.654 10.685 -1.975 110 HA SER 15 HA SER 15 -0.970 7.807 -2.430 111 1HB SER 15 2HB SER 15 -0.815 10.207 -4.297 112 2HB SER 15 1HB SER 15 -0.058 8.646 -4.665 113 HG SER 15 HG SER 15 -2.593 9.331 -4.884 114 H SER 16 H SER 16 0.051 9.316 -0.249 115 HA SER 16 HA SER 16 2.940 9.659 -0.960 116 1HB SER 16 2HB SER 16 1.814 11.811 -0.147 117 2HB SER 16 1HB SER 16 1.374 10.995 1.353 118 HG SER 16 HG SER 16 3.673 12.092 0.715 119 H ASN 17 H ASN 17 0.669 8.899 1.580 120 HA ASN 17 HA ASN 17 2.469 7.214 3.097 121 1HB ASN 17 1HB ASN 17 0.744 8.437 4.282 122 2HB ASN 17 2HB ASN 17 -0.516 7.804 3.233 123 1HD2 ASN 17 2HD2 ASN 17 -1.700 6.270 4.216 124 2HD2 ASN 17 1HD2 ASN 17 -1.156 5.143 5.371 125 H LEU 18 H LEU 18 -0.266 6.683 0.919 126 HA LEU 18 HA LEU 18 -0.361 3.863 1.176 127 1HB LEU 18 1HB LEU 18 -2.060 5.504 0.060 128 2HB LEU 18 2HB LEU 18 -0.990 5.536 -1.337 129 HG LEU 18 HG LEU 18 -3.006 4.054 -1.533 130 1HD1 LEU 18 1HD1 LEU 18 -0.321 2.691 -1.836 131 2HD1 LEU 18 2HD1 LEU 18 -1.126 3.682 -3.030 132 3HD1 LEU 18 3HD1 LEU 18 -1.809 2.135 -2.567 133 1HD2 LEU 18 1HD2 LEU 18 -3.014 1.852 -0.435 134 2HD2 LEU 18 2HD2 LEU 18 -3.086 3.138 0.751 135 3HD2 LEU 18 3HD2 LEU 18 -1.582 2.269 0.477 136 H LYS 19 H LYS 19 1.366 5.780 -1.304 137 HA LYS 19 HA LYS 19 2.567 3.657 -2.680 138 1HB LYS 19 1HB LYS 19 2.743 6.115 -3.272 139 2HB LYS 19 2HB LYS 19 3.896 6.331 -1.977 140 1HG LYS 19 2HG LYS 19 4.332 4.346 -4.262 141 2HG LYS 19 1HG LYS 19 4.853 6.013 -4.362 142 1HD LYS 19 2HD LYS 19 6.331 5.689 -2.377 143 2HD LYS 19 1HD LYS 19 5.873 4.002 -2.277 144 1HE LYS 19 2HE LYS 19 6.731 3.578 -4.543 145 2HE LYS 19 1HE LYS 19 7.250 5.252 -4.660 146 1HZ LYS 19 1HZ LYS 19 9.083 4.727 -3.585 147 2HZ LYS 19 2HZ LYS 19 8.591 3.106 -3.498 148 3HZ LYS 19 3HZ LYS 19 8.195 4.180 -2.245 149 H THR 20 H THR 20 4.080 5.462 0.019 150 HA THR 20 HA THR 20 6.289 3.794 0.396 151 HB THR 20 HB THR 20 6.201 4.713 2.829 152 HG1 THR 20 HG1 THR 20 4.134 6.301 1.860 153 1HG2 THR 20 1HG2 THR 20 6.528 7.081 2.092 154 2HG2 THR 20 2HG2 THR 20 5.731 6.743 0.562 155 3HG2 THR 20 3HG2 THR 20 7.293 6.020 0.922 156 H HIS 21 H HIS 21 3.016 3.373 1.853 157 HA HIS 21 HA HIS 21 3.588 1.287 3.604 158 1HB HIS 21 1HB HIS 21 1.328 2.095 3.590 159 2HB HIS 21 2HB HIS 21 1.135 1.837 1.870 160 HD1 HIS 21 HD1 HIS 21 1.809 -0.350 4.881 161 HD2 HIS 21 HD2 HIS 21 -0.102 -0.538 1.270 162 HE1 HIS 21 HE1 HIS 21 0.733 -2.576 4.762 163 H ILE 22 H ILE 22 2.467 0.787 0.253 164 HA ILE 22 HA ILE 22 2.914 -1.980 0.091 165 HB ILE 22 HB ILE 22 3.170 0.124 -2.123 166 1HG1 ILE 22 2HG1 ILE 22 1.026 -1.083 -2.924 167 2HG1 ILE 22 1HG1 ILE 22 0.975 -1.835 -1.346 168 1HG2 ILE 22 1HG2 ILE 22 3.185 -2.916 -2.459 169 2HG2 ILE 22 2HG2 ILE 22 4.544 -1.852 -2.803 170 3HG2 ILE 22 3HG2 ILE 22 3.091 -1.757 -3.769 171 1HD1 ILE 22 1HD ILE 22 0.987 1.127 -1.880 172 2HD1 ILE 22 2HD ILE 22 0.838 0.407 -0.287 173 3HD1 ILE 22 3HD ILE 22 -0.436 0.184 -1.461 174 H LYS 23 H LYS 23 5.155 0.496 -1.062 175 HA LYS 23 HA LYS 23 7.346 -0.909 -1.811 176 1HB LYS 23 1HB LYS 23 7.131 1.529 -1.833 177 2HB LYS 23 2HB LYS 23 7.190 1.612 -0.099 178 1HG LYS 23 2HG LYS 23 9.515 0.554 -1.725 179 2HG LYS 23 1HG LYS 23 9.296 2.265 -1.431 180 1HD LYS 23 2HD LYS 23 9.238 1.699 1.083 181 2HD LYS 23 1HD LYS 23 9.801 0.094 0.655 182 1HE LYS 23 2HE LYS 23 11.739 1.439 1.192 183 2HE LYS 23 1HE LYS 23 11.764 1.163 -0.544 184 1HZ LYS 23 1HZ LYS 23 11.722 3.333 -0.865 185 2HZ LYS 23 2HZ LYS 23 11.729 3.591 0.811 186 3HZ LYS 23 3HZ LYS 23 10.256 3.468 -0.021 187 H THR 24 H THR 24 6.762 -0.103 1.585 188 HA THR 24 HA THR 24 8.987 -1.769 2.461 189 HB THR 24 HB THR 24 6.987 -0.206 4.160 190 HG1 THR 24 HG1 THR 24 7.906 1.184 2.860 191 1HG2 THR 24 1HG2 THR 24 8.599 -1.841 5.377 192 2HG2 THR 24 2HG2 THR 24 8.904 -0.153 5.744 193 3HG2 THR 24 3HG2 THR 24 9.929 -0.997 4.592 194 H LYS 25 H LYS 25 5.543 -2.020 2.911 195 HA LYS 25 HA LYS 25 5.777 -4.480 4.506 196 1HB LYS 25 1HB LYS 25 3.418 -2.798 3.596 197 2HB LYS 25 2HB LYS 25 3.204 -4.311 4.465 198 1HG LYS 25 2HG LYS 25 3.075 -2.431 6.020 199 2HG LYS 25 1HG LYS 25 4.490 -3.401 6.377 200 1HD LYS 25 2HD LYS 25 5.972 -1.792 5.370 201 2HD LYS 25 1HD LYS 25 4.642 -0.870 4.686 202 1HE LYS 25 2HE LYS 25 5.187 -1.270 7.668 203 2HE LYS 25 1HE LYS 25 5.607 0.174 6.756 204 1HZ LYS 25 1HZ LYS 25 3.178 -0.461 7.960 205 2HZ LYS 25 2HZ LYS 25 2.915 -0.414 6.282 206 3HZ LYS 25 3HZ LYS 25 3.584 0.928 7.076 207 H HIS 26 H HIS 26 5.670 -3.830 1.179 208 HA HIS 26 HA HIS 26 5.130 -6.611 0.513 209 1HB HIS 26 1HB HIS 26 3.651 -4.304 -0.853 210 2HB HIS 26 2HB HIS 26 3.461 -6.014 -1.201 211 HD1 HIS 26 HD1 HIS 26 2.641 -7.173 1.423 212 HD2 HIS 26 HD2 HIS 26 1.468 -3.417 0.334 213 HE1 HIS 26 HE1 HIS 26 0.618 -6.660 2.753 214 H SER 27 H SER 27 8.050 -5.118 -1.127 215 HA SER 27 HA SER 27 7.469 -5.820 1.611 216 1HB SER 27 2HB SER 27 8.117 -8.303 1.327 217 2HB SER 27 1HB SER 27 6.590 -7.946 0.538 218 HG SER 27 HG SER 27 7.523 -8.488 -1.234 219 H LYS 28 H LYS 28 9.209 -4.042 0.468 220 HA LYS 28 HA LYS 28 11.313 -3.258 1.139 221 1HB LYS 28 1HB LYS 28 12.288 -6.191 1.209 222 2HB LYS 28 2HB LYS 28 13.220 -4.775 1.635 223 1HG LYS 28 2HG LYS 28 10.724 -5.609 3.153 224 2HG LYS 28 1HG LYS 28 12.362 -6.031 3.606 225 1HD LYS 28 2HD LYS 28 12.908 -3.545 3.649 226 2HD LYS 28 1HD LYS 28 11.198 -3.219 3.410 227 1HE LYS 28 2HE LYS 28 12.265 -4.887 5.736 228 2HE LYS 28 1HE LYS 28 11.906 -3.173 5.834 229 1HZ LYS 28 1HZ LYS 28 10.161 -5.344 6.054 230 2HZ LYS 28 2HZ LYS 28 9.661 -4.388 4.735 231 3HZ LYS 28 3HZ LYS 28 9.851 -3.691 6.261 232 H GLU 29 H GLU 29 13.288 -2.984 -0.061 233 HA GLU 29 HA GLU 29 13.275 -4.149 -2.815 234 1HB GLU 29 1HB GLU 29 13.531 -1.217 -2.029 235 2HB GLU 29 2HB GLU 29 14.012 -1.814 -3.602 236 1HG GLU 29 2HG GLU 29 11.766 -1.031 -3.896 237 2HG GLU 29 1HG GLU 29 11.672 -2.774 -3.899 238 H LYS 30 H LYS 30 15.197 -2.079 -0.680 239 HA LYS 30 HA LYS 30 17.659 -3.582 -1.500 240 1HB LYS 30 1HB LYS 30 18.913 -1.510 -1.173 241 2HB LYS 30 2HB LYS 30 17.558 -1.179 -2.248 242 1HG LYS 30 2HG LYS 30 16.252 -0.317 -0.267 243 2HG LYS 30 1HG LYS 30 17.679 -0.541 0.733 244 1HD LYS 30 2HD LYS 30 18.945 1.010 -0.815 245 2HD LYS 30 1HD LYS 30 17.457 1.276 -1.701 246 1HE LYS 30 2HE LYS 30 17.729 3.100 -0.091 247 2HE LYS 30 1HE LYS 30 16.388 2.098 0.446 248 1HZ LYS 30 1HZ LYS 30 18.762 1.068 1.519 249 2HZ LYS 30 2HZ LYS 30 17.437 1.749 2.332 250 3HZ LYS 30 3HZ LYS 30 18.717 2.739 1.819 Start of MODEL 14 1 1H LYS 1 1H LYS 1 -14.715 9.028 -0.259 2 2H LYS 1 2H LYS 1 -13.688 9.594 -1.486 3 3H LYS 1 3H LYS 1 -13.060 9.241 0.049 4 HA LYS 1 HA LYS 1 -14.376 6.974 -0.843 5 1HB LYS 1 2HB LYS 1 -14.152 7.827 -3.131 6 2HB LYS 1 1HB LYS 1 -12.486 8.273 -2.864 7 1HG LYS 1 2HG LYS 1 -12.473 6.307 -4.221 8 2HG LYS 1 1HG LYS 1 -11.915 5.813 -2.652 9 1HD LYS 1 2HD LYS 1 -14.829 5.478 -3.452 10 2HD LYS 1 1HD LYS 1 -13.625 4.308 -3.931 11 1HE LYS 1 2HE LYS 1 -14.362 4.995 -1.043 12 2HE LYS 1 1HE LYS 1 -14.723 3.526 -1.919 13 1HZ LYS 1 1HZ LYS 1 -11.984 3.946 -2.121 14 2HZ LYS 1 2HZ LYS 1 -12.811 2.715 -1.293 15 3HZ LYS 1 3HZ LYS 1 -12.417 4.161 -0.497 16 H THR 2 H THR 2 -11.181 8.416 -1.160 17 HA THR 2 HA THR 2 -9.241 8.235 0.162 18 HB THR 2 HB THR 2 -10.490 5.750 1.567 19 HG1 THR 2 HG1 THR 2 -10.467 7.958 3.030 20 1HG2 THR 2 1HG2 THR 2 -7.993 6.122 1.958 21 2HG2 THR 2 2HG2 THR 2 -8.959 6.370 3.395 22 3HG2 THR 2 3HG2 THR 2 -8.369 7.754 2.492 23 H TYR 3 H TYR 3 -7.435 6.520 0.291 24 HA TYR 3 HA TYR 3 -7.520 4.872 -2.201 25 1HB TYR 3 1HB TYR 3 -5.387 6.425 -0.786 26 2HB TYR 3 2HB TYR 3 -4.868 4.895 -1.463 27 HD1 TYR 3 HD1 TYR 3 -7.085 7.765 -2.557 28 HD2 TYR 3 HD2 TYR 3 -4.005 5.005 -3.587 29 HE1 TYR 3 HE1 TYR 3 -6.946 8.739 -4.801 30 HE2 TYR 3 HE2 TYR 3 -3.875 5.979 -5.819 31 HH TYR 3 HH TYR 3 -5.987 8.656 -6.799 32 H GLN 4 H GLN 4 -6.931 2.780 -2.196 33 HA GLN 4 HA GLN 4 -6.620 1.370 0.428 34 1HB GLN 4 1HB GLN 4 -8.890 1.049 -0.644 35 2HB GLN 4 2HB GLN 4 -8.101 0.420 -2.088 36 1HG GLN 4 2HG GLN 4 -7.160 -1.465 -0.602 37 2HG GLN 4 1HG GLN 4 -8.168 -0.845 0.693 38 1HE2 GLN 4 1HE2 GLN 4 -7.978 -2.869 -1.967 39 2HE2 GLN 4 2HE2 GLN 4 -9.625 -3.263 -2.153 40 H CYS 5 H CYS 5 -5.656 -0.902 -0.054 41 HA CYS 5 HA CYS 5 -3.264 -0.587 -1.797 42 1HB CYS 5 1HB CYS 5 -2.907 -1.087 0.612 43 2HB CYS 5 2HB CYS 5 -3.901 -2.533 0.453 44 H GLN 6 H GLN 6 -2.560 -2.537 -2.944 45 HA GLN 6 HA GLN 6 -4.839 -4.207 -3.942 46 1HB GLN 6 1HB GLN 6 -3.209 -2.330 -5.377 47 2HB GLN 6 2HB GLN 6 -2.635 -3.900 -5.873 48 1HG GLN 6 2HG GLN 6 -5.565 -3.075 -5.929 49 2HG GLN 6 1HG GLN 6 -4.490 -2.995 -7.313 50 1HE2 GLN 6 1HE2 GLN 6 -4.523 -4.789 -8.616 51 2HE2 GLN 6 2HE2 GLN 6 -5.005 -6.347 -8.144 52 H TYR 7 H TYR 7 -2.877 -4.611 -1.836 53 HA TYR 7 HA TYR 7 -1.625 -7.177 -2.733 54 1HB TYR 7 1HB TYR 7 -0.626 -5.048 -0.806 55 2HB TYR 7 2HB TYR 7 0.036 -6.677 -0.825 56 HD1 TYR 7 HD1 TYR 7 1.063 -7.547 -2.972 57 HD2 TYR 7 HD2 TYR 7 0.114 -3.423 -2.438 58 HE1 TYR 7 HE1 TYR 7 2.558 -6.964 -4.816 59 HE2 TYR 7 HE2 TYR 7 1.611 -2.855 -4.289 60 HH TYR 7 HH TYR 7 3.408 -5.337 -6.067 61 H CYS 8 H CYS 8 -2.741 -5.321 0.093 62 HA CYS 8 HA CYS 8 -3.939 -7.793 1.222 63 1HB CYS 8 1HB CYS 8 -3.439 -6.740 3.413 64 2HB CYS 8 2HB CYS 8 -1.985 -6.968 2.493 65 H GLU 9 H GLU 9 -4.760 -5.160 2.941 66 HA GLU 9 HA GLU 9 -6.802 -3.968 1.218 67 1HB GLU 9 1HB GLU 9 -8.747 -4.759 2.640 68 2HB GLU 9 2HB GLU 9 -7.973 -6.057 1.758 69 1HG GLU 9 2HG GLU 9 -6.704 -6.724 3.770 70 2HG GLU 9 1HG GLU 9 -7.382 -5.392 4.685 71 H LEU 10 H LEU 10 -4.811 -2.726 2.366 72 HA LEU 10 HA LEU 10 -5.849 -1.381 4.830 73 1HB LEU 10 1HB LEU 10 -3.634 -2.406 5.046 74 2HB LEU 10 2HB LEU 10 -3.053 -1.560 3.613 75 HG LEU 10 HG LEU 10 -4.130 0.133 5.879 76 1HD1 LEU 10 1HD1 LEU 10 -1.942 0.038 7.037 77 2HD1 LEU 10 2HD1 LEU 10 -1.370 -1.182 5.911 78 3HD1 LEU 10 3HD1 LEU 10 -2.681 -1.552 7.018 79 1HD2 LEU 10 1HD2 LEU 10 -2.281 1.615 5.116 80 2HD2 LEU 10 2HD2 LEU 10 -3.223 1.147 3.715 81 3HD2 LEU 10 3HD2 LEU 10 -1.694 0.369 4.031 82 H ARG 11 H ARG 11 -5.665 0.934 4.919 83 HA ARG 11 HA ARG 11 -5.869 2.218 2.231 84 1HB ARG 11 1HB ARG 11 -7.550 3.756 3.222 85 2HB ARG 11 2HB ARG 11 -8.054 2.082 3.332 86 1HG ARG 11 2HG ARG 11 -7.286 1.995 5.702 87 2HG ARG 11 1HG ARG 11 -6.780 3.674 5.603 88 1HD ARG 11 2HD ARG 11 -9.122 4.354 5.098 89 2HD ARG 11 1HD ARG 11 -9.632 2.671 5.194 90 HE ARG 11 HE ARG 11 -8.871 2.718 7.596 91 1HH1 ARG 11 1HH2 ARG 11 -8.047 5.710 6.563 92 2HH1 ARG 11 2HH2 ARG 11 -9.019 6.600 7.688 93 1HH2 ARG 11 2HH1 ARG 11 -10.770 3.766 8.746 94 2HH2 ARG 11 1HH1 ARG 11 -10.590 5.477 8.951 95 H SER 12 H SER 12 -5.512 4.382 2.109 96 HA SER 12 HA SER 12 -3.426 5.522 3.924 97 1HB SER 12 2HB SER 12 -3.507 5.478 0.861 98 2HB SER 12 1HB SER 12 -2.318 6.402 1.797 99 HG SER 12 HG SER 12 -1.477 4.633 2.538 100 H ALA 13 H ALA 13 -3.201 7.959 2.476 101 HA ALA 13 HA ALA 13 -5.832 9.211 3.148 102 1HB ALA 13 1HB ALA 13 -4.537 11.269 3.575 103 2HB ALA 13 2HB ALA 13 -3.054 10.422 3.165 104 3HB ALA 13 3HB ALA 13 -3.982 9.937 4.577 105 H ASP 14 H ASP 14 -3.078 9.765 0.948 106 HA ASP 14 HA ASP 14 -5.030 10.829 -1.052 107 1HB ASP 14 1HB ASP 14 -3.299 12.389 -1.825 108 2HB ASP 14 2HB ASP 14 -3.711 12.655 -0.148 109 H SER 15 H SER 15 -1.917 9.265 -0.789 110 HA SER 15 HA SER 15 -1.977 7.205 -2.505 111 1HB SER 15 2HB SER 15 -0.982 8.146 -4.716 112 2HB SER 15 1HB SER 15 -2.662 8.611 -4.499 113 HG SER 15 HG SER 15 -0.454 10.139 -4.546 114 H SER 16 H SER 16 -0.035 10.220 -2.123 115 HA SER 16 HA SER 16 2.538 9.162 -2.389 116 1HB SER 16 2HB SER 16 3.291 10.979 -0.807 117 2HB SER 16 1HB SER 16 2.082 11.606 -1.928 118 HG SER 16 HG SER 16 0.934 12.017 -0.239 119 H ASN 17 H ASN 17 0.440 9.070 0.429 120 HA ASN 17 HA ASN 17 2.273 7.681 2.167 121 1HB ASN 17 1HB ASN 17 0.367 8.910 3.105 122 2HB ASN 17 2HB ASN 17 -0.775 7.928 2.199 123 1HD2 ASN 17 1HD2 ASN 17 0.931 8.151 5.174 124 2HD2 ASN 17 2HD2 ASN 17 0.563 6.601 5.759 125 H LEU 18 H LEU 18 -0.437 6.566 0.116 126 HA LEU 18 HA LEU 18 -0.361 3.831 0.658 127 1HB LEU 18 1HB LEU 18 -1.979 5.032 -0.920 128 2HB LEU 18 2HB LEU 18 -0.680 5.192 -2.095 129 HG LEU 18 HG LEU 18 -2.381 3.425 -2.589 130 1HD1 LEU 18 1HD1 LEU 18 0.502 2.447 -2.425 131 2HD1 LEU 18 2HD1 LEU 18 -0.186 3.419 -3.709 132 3HD1 LEU 18 3HD1 LEU 18 -0.774 1.798 -3.426 133 1HD2 LEU 18 1HD2 LEU 18 -2.690 2.486 -0.341 134 2HD2 LEU 18 2HD2 LEU 18 -1.020 1.940 -0.301 135 3HD2 LEU 18 3HD2 LEU 18 -2.142 1.242 -1.453 136 H LYS 19 H LYS 19 1.678 5.612 -1.536 137 HA LYS 19 HA LYS 19 3.252 3.530 -2.586 138 1HB LYS 19 1HB LYS 19 4.372 6.238 -1.695 139 2HB LYS 19 2HB LYS 19 5.084 5.164 -2.869 140 1HG LYS 19 2HG LYS 19 2.445 6.633 -3.187 141 2HG LYS 19 1HG LYS 19 3.955 7.047 -3.958 142 1HD LYS 19 2HD LYS 19 3.934 4.791 -5.119 143 2HD LYS 19 1HD LYS 19 2.358 4.488 -4.407 144 1HE LYS 19 2HE LYS 19 2.045 5.371 -6.672 145 2HE LYS 19 1HE LYS 19 1.489 6.570 -5.514 146 1HZ LYS 19 1HZ LYS 19 3.470 6.828 -7.465 147 2HZ LYS 19 2HZ LYS 19 4.215 6.983 -5.949 148 3HZ LYS 19 3HZ LYS 19 2.912 7.993 -6.361 149 H THR 20 H THR 20 4.066 5.499 0.270 150 HA THR 20 HA THR 20 6.258 4.006 1.192 151 HB THR 20 HB THR 20 5.851 5.008 3.464 152 HG1 THR 20 HG1 THR 20 3.865 5.198 4.041 153 1HG2 THR 20 1HG2 THR 20 4.811 6.929 1.305 154 2HG2 THR 20 2HG2 THR 20 6.514 6.634 1.614 155 3HG2 THR 20 3HG2 THR 20 5.516 7.386 2.845 156 H HIS 21 H HIS 21 2.810 3.471 1.996 157 HA HIS 21 HA HIS 21 3.073 1.365 3.824 158 1HB HIS 21 1HB HIS 21 0.826 2.132 3.333 159 2HB HIS 21 2HB HIS 21 0.983 1.789 1.625 160 HD1 HIS 21 HD1 HIS 21 0.946 -0.204 4.844 161 HD2 HIS 21 HD2 HIS 21 0.103 -0.681 0.876 162 HE1 HIS 21 HE1 HIS 21 -0.006 -2.473 4.601 163 H ILE 22 H ILE 22 2.505 0.837 0.359 164 HA ILE 22 HA ILE 22 3.129 -1.859 0.182 165 HB ILE 22 HB ILE 22 3.695 0.306 -1.907 166 1HG1 ILE 22 2HG1 ILE 22 1.224 -1.468 -1.505 167 2HG1 ILE 22 1HG1 ILE 22 1.304 0.222 -1.061 168 1HG2 ILE 22 1HG2 ILE 22 4.835 -1.887 -2.396 169 2HG2 ILE 22 2HG2 ILE 22 3.547 -1.599 -3.543 170 3HG2 ILE 22 3HG2 ILE 22 3.301 -2.717 -2.212 171 1HD1 ILE 22 1HD ILE 22 0.226 -0.060 -3.260 172 2HD1 ILE 22 2HD ILE 22 1.658 -0.833 -3.895 173 3HD1 ILE 22 3HD ILE 22 1.723 0.849 -3.417 174 H LYS 23 H LYS 23 5.358 0.796 -0.470 175 HA LYS 23 HA LYS 23 7.707 -0.290 -1.113 176 1HB LYS 23 1HB LYS 23 7.379 2.105 -0.667 177 2HB LYS 23 2HB LYS 23 7.337 1.809 1.056 178 1HG LYS 23 2HG LYS 23 9.716 0.829 0.837 179 2HG LYS 23 1HG LYS 23 9.711 1.468 -0.797 180 1HD LYS 23 2HD LYS 23 9.322 3.741 0.036 181 2HD LYS 23 1HD LYS 23 9.161 3.157 1.680 182 1HE LYS 23 2HE LYS 23 11.682 2.951 -0.016 183 2HE LYS 23 1HE LYS 23 11.411 4.093 1.291 184 1HZ LYS 23 1HZ LYS 23 12.152 2.615 2.693 185 2HZ LYS 23 2HZ LYS 23 12.374 1.486 1.450 186 3HZ LYS 23 3HZ LYS 23 10.914 1.529 2.308 187 H THR 24 H THR 24 6.854 -0.007 2.332 188 HA THR 24 HA THR 24 8.811 -2.222 2.870 189 HB THR 24 HB THR 24 8.008 0.089 4.729 190 HG1 THR 24 HG1 THR 24 9.673 -0.218 2.595 191 1HG2 THR 24 1HG2 THR 24 9.037 -1.983 5.908 192 2HG2 THR 24 2HG2 THR 24 10.079 -0.573 5.927 193 3HG2 THR 24 3HG2 THR 24 10.377 -1.871 4.780 194 H LYS 25 H LYS 25 6.352 -3.014 2.124 195 HA LYS 25 HA LYS 25 5.389 -4.421 4.531 196 1HB LYS 25 1HB LYS 25 3.627 -2.732 2.692 197 2HB LYS 25 2HB LYS 25 2.961 -4.041 3.655 198 1HG LYS 25 2HG LYS 25 4.527 -1.749 4.917 199 2HG LYS 25 1HG LYS 25 2.795 -1.746 4.713 200 1HD LYS 25 2HD LYS 25 2.496 -3.709 6.088 201 2HD LYS 25 1HD LYS 25 4.220 -4.010 6.189 202 1HE LYS 25 2HE LYS 25 2.858 -1.523 7.299 203 2HE LYS 25 1HE LYS 25 3.300 -2.932 8.249 204 1HZ LYS 25 1HZ LYS 25 5.313 -2.110 8.458 205 2HZ LYS 25 2HZ LYS 25 4.894 -0.767 7.509 206 3HZ LYS 25 3HZ LYS 25 5.548 -2.147 6.776 207 H HIS 26 H HIS 26 5.340 -3.995 1.089 208 HA HIS 26 HA HIS 26 4.916 -6.919 0.706 209 1HB HIS 26 1HB HIS 26 4.078 -4.634 -1.115 210 2HB HIS 26 2HB HIS 26 3.735 -6.337 -1.373 211 HD1 HIS 26 HD1 HIS 26 2.531 -7.251 1.127 212 HD2 HIS 26 HD2 HIS 26 1.796 -3.429 -0.144 213 HE1 HIS 26 HE1 HIS 26 0.449 -6.533 2.240 214 H SER 27 H SER 27 6.509 -4.027 -0.487 215 HA SER 27 HA SER 27 8.434 -5.708 -2.041 216 1HB SER 27 2HB SER 27 8.777 -3.597 -3.406 217 2HB SER 27 1HB SER 27 7.097 -4.143 -3.421 218 HG SER 27 HG SER 27 8.116 -1.879 -2.431 219 H LYS 28 H LYS 28 9.251 -5.934 0.195 220 HA LYS 28 HA LYS 28 11.660 -5.730 0.917 221 1HB LYS 28 1HB LYS 28 10.833 -2.800 1.075 222 2HB LYS 28 2HB LYS 28 12.185 -3.439 1.993 223 1HG LYS 28 2HG LYS 28 13.414 -4.095 0.066 224 2HG LYS 28 1HG LYS 28 12.132 -3.703 -1.040 225 1HD LYS 28 2HD LYS 28 13.532 -1.693 0.781 226 2HD LYS 28 1HD LYS 28 13.942 -1.958 -0.903 227 1HE LYS 28 2HE LYS 28 11.705 -1.223 -1.616 228 2HE LYS 28 1HE LYS 28 11.193 -1.027 0.056 229 1HZ LYS 28 1HZ LYS 28 13.575 0.368 -0.284 230 2HZ LYS 28 2HZ LYS 28 12.021 0.971 0.046 231 3HZ LYS 28 3HZ LYS 28 12.538 0.791 -1.560 232 H GLU 29 H GLU 29 10.110 -7.070 2.003 233 HA GLU 29 HA GLU 29 9.295 -6.037 4.691 234 1HB GLU 29 1HB GLU 29 7.369 -6.695 3.268 235 2HB GLU 29 2HB GLU 29 8.084 -8.275 2.998 236 1HG GLU 29 2HG GLU 29 7.937 -8.765 5.444 237 2HG GLU 29 1HG GLU 29 7.268 -7.170 5.734 238 H LYS 30 H LYS 30 10.574 -8.591 2.790 239 HA LYS 30 HA LYS 30 11.351 -10.772 3.651 240 1HB LYS 30 1HB LYS 30 13.487 -8.610 3.495 241 2HB LYS 30 2HB LYS 30 13.883 -10.319 3.632 242 1HG LYS 30 2HG LYS 30 13.980 -9.850 1.313 243 2HG LYS 30 1HG LYS 30 12.475 -10.701 1.542 244 1HD LYS 30 2HD LYS 30 11.983 -7.827 1.825 245 2HD LYS 30 1HD LYS 30 12.919 -8.108 0.383 246 1HE LYS 30 2HE LYS 30 11.292 -9.765 -0.447 247 2HE LYS 30 1HE LYS 30 10.338 -9.585 1.020 248 1HZ LYS 30 1HZ LYS 30 10.260 -8.045 -1.311 249 2HZ LYS 30 2HZ LYS 30 10.743 -7.043 -0.032 250 3HZ LYS 30 3HZ LYS 30 9.292 -7.916 0.074 Start of MODEL 15 1 1H LYS 1 1H LYS 1 -11.431 12.415 -0.723 2 2H LYS 1 2H LYS 1 -11.571 10.848 -0.093 3 3H LYS 1 3H LYS 1 -12.456 11.286 -1.472 4 HA LYS 1 HA LYS 1 -10.848 10.601 -2.764 5 1HB LYS 1 2HB LYS 1 -8.648 11.823 -2.726 6 2HB LYS 1 1HB LYS 1 -10.024 12.900 -2.702 7 1HG LYS 1 2HG LYS 1 -9.692 13.142 -0.171 8 2HG LYS 1 1HG LYS 1 -8.234 12.190 -0.319 9 1HD LYS 1 2HD LYS 1 -7.516 14.458 -0.361 10 2HD LYS 1 1HD LYS 1 -7.319 13.817 -1.977 11 1HE LYS 1 2HE LYS 1 -8.302 16.088 -2.028 12 2HE LYS 1 1HE LYS 1 -9.432 14.930 -2.696 13 1HZ LYS 1 1HZ LYS 1 -10.890 15.505 -1.173 14 2HZ LYS 1 2HZ LYS 1 -9.806 16.668 -0.571 15 3HZ LYS 1 3HZ LYS 1 -9.818 15.100 0.081 16 H THR 2 H THR 2 -10.813 8.458 -2.094 17 HA THR 2 HA THR 2 -8.786 7.719 -0.030 18 HB THR 2 HB THR 2 -10.056 5.498 0.091 19 HG1 THR 2 HG1 THR 2 -11.033 6.573 -2.159 20 1HG2 THR 2 1HG2 THR 2 -11.924 7.922 0.311 21 2HG2 THR 2 2HG2 THR 2 -10.806 7.459 1.587 22 3HG2 THR 2 3HG2 THR 2 -12.110 6.377 1.126 23 H TYR 3 H TYR 3 -7.584 5.867 -0.302 24 HA TYR 3 HA TYR 3 -6.932 5.077 -3.116 25 1HB TYR 3 1HB TYR 3 -4.931 5.518 -0.853 26 2HB TYR 3 2HB TYR 3 -4.533 5.110 -2.511 27 HD1 TYR 3 HD1 TYR 3 -6.101 7.752 -0.386 28 HD2 TYR 3 HD2 TYR 3 -4.351 6.853 -4.164 29 HE1 TYR 3 HE1 TYR 3 -6.096 10.130 -0.953 30 HE2 TYR 3 HE2 TYR 3 -4.343 9.237 -4.716 31 HH TYR 3 HH TYR 3 -4.955 11.276 -4.097 32 H GLN 4 H GLN 4 -5.948 2.970 -3.275 33 HA GLN 4 HA GLN 4 -6.621 1.112 -1.025 34 1HB GLN 4 1HB GLN 4 -8.304 0.943 -2.834 35 2HB GLN 4 2HB GLN 4 -7.026 0.747 -4.028 36 1HG GLN 4 2HG GLN 4 -8.054 -1.406 -3.598 37 2HG GLN 4 1HG GLN 4 -6.408 -1.421 -3.026 38 1HE2 GLN 4 1HE2 GLN 4 -9.594 -2.193 -2.162 39 2HE2 GLN 4 2HE2 GLN 4 -9.378 -2.318 -0.483 40 H CYS 5 H CYS 5 -5.417 -0.776 -0.904 41 HA CYS 5 HA CYS 5 -2.626 -0.597 -1.911 42 1HB CYS 5 1HB CYS 5 -2.700 -0.550 0.461 43 2HB CYS 5 2HB CYS 5 -3.819 -1.907 0.521 44 H GLN 6 H GLN 6 -5.417 -2.554 -2.126 45 HA GLN 6 HA GLN 6 -5.861 -4.683 -2.923 46 1HB GLN 6 1HB GLN 6 -4.981 -5.048 -5.215 47 2HB GLN 6 2HB GLN 6 -5.589 -3.434 -4.965 48 1HG GLN 6 2HG GLN 6 -3.390 -2.475 -4.889 49 2HG GLN 6 1HG GLN 6 -2.613 -4.045 -4.718 50 1HE2 GLN 6 2HE2 GLN 6 -1.442 -4.332 -6.666 51 2HE2 GLN 6 1HE2 GLN 6 -2.149 -4.153 -8.189 52 H TYR 7 H TYR 7 -3.696 -4.797 -0.947 53 HA TYR 7 HA TYR 7 -2.533 -7.447 -1.689 54 1HB TYR 7 1HB TYR 7 -1.003 -5.148 -0.328 55 2HB TYR 7 2HB TYR 7 -0.371 -6.771 -0.544 56 HD1 TYR 7 HD1 TYR 7 -1.001 -7.540 -3.238 57 HD2 TYR 7 HD2 TYR 7 0.062 -3.667 -1.804 58 HE1 TYR 7 HE1 TYR 7 -0.218 -6.923 -5.464 59 HE2 TYR 7 HE2 TYR 7 0.845 -3.063 -4.038 60 HH TYR 7 HH TYR 7 0.762 -5.389 -6.718 61 H CYS 8 H CYS 8 -2.724 -5.098 0.904 62 HA CYS 8 HA CYS 8 -3.791 -7.200 2.786 63 1HB CYS 8 1HB CYS 8 -2.750 -6.058 4.539 64 2HB CYS 8 2HB CYS 8 -1.509 -6.180 3.306 65 H GLU 9 H GLU 9 -4.997 -5.562 0.845 66 HA GLU 9 HA GLU 9 -6.510 -3.756 0.484 67 1HB GLU 9 1HB GLU 9 -7.943 -5.570 2.496 68 2HB GLU 9 2HB GLU 9 -8.707 -4.606 1.244 69 1HG GLU 9 2HG GLU 9 -6.860 -7.004 0.845 70 2HG GLU 9 1HG GLU 9 -8.564 -6.913 0.454 71 H LEU 10 H LEU 10 -4.848 -2.563 1.940 72 HA LEU 10 HA LEU 10 -6.103 -1.430 4.382 73 1HB LEU 10 1HB LEU 10 -3.609 -1.895 4.290 74 2HB LEU 10 2HB LEU 10 -3.471 -0.727 2.979 75 HG LEU 10 HG LEU 10 -4.750 0.816 4.870 76 1HD1 LEU 10 1HD1 LEU 10 -2.989 -1.078 6.454 77 2HD1 LEU 10 2HD1 LEU 10 -4.743 -0.996 6.557 78 3HD1 LEU 10 3HD1 LEU 10 -3.768 0.370 7.075 79 1HD2 LEU 10 1HD2 LEU 10 -2.707 1.425 3.649 80 2HD2 LEU 10 2HD2 LEU 10 -1.765 0.369 4.694 81 3HD2 LEU 10 3HD2 LEU 10 -2.558 1.789 5.359 82 H ARG 11 H ARG 11 -6.790 0.698 4.412 83 HA ARG 11 HA ARG 11 -7.158 2.001 1.742 84 1HB ARG 11 1HB ARG 11 -9.204 2.993 2.713 85 2HB ARG 11 2HB ARG 11 -9.262 1.237 2.729 86 1HG ARG 11 2HG ARG 11 -8.636 1.205 5.123 87 2HG ARG 11 1HG ARG 11 -8.486 2.953 5.153 88 1HD ARG 11 2HD ARG 11 -10.669 2.337 6.073 89 2HD ARG 11 1HD ARG 11 -10.926 3.123 4.520 90 HE ARG 11 HE ARG 11 -10.954 0.142 4.844 91 1HH1 ARG 11 2HH1 ARG 11 -10.991 1.386 2.089 92 2HH1 ARG 11 1HH1 ARG 11 -12.685 1.406 1.738 93 1HH2 ARG 11 2HH2 ARG 11 -13.600 0.886 5.074 94 2HH2 ARG 11 1HH2 ARG 11 -14.196 1.115 3.463 95 H SER 12 H SER 12 -6.898 4.168 1.601 96 HA SER 12 HA SER 12 -5.753 5.627 3.931 97 1HB SER 12 2HB SER 12 -3.836 4.706 2.688 98 2HB SER 12 1HB SER 12 -4.442 5.384 1.170 99 HG SER 12 HG SER 12 -3.549 7.153 1.742 100 H ALA 13 H ALA 13 -5.418 7.931 3.392 101 HA ALA 13 HA ALA 13 -7.649 9.041 1.734 102 1HB ALA 13 1HB ALA 13 -7.790 10.852 3.436 103 2HB ALA 13 2HB ALA 13 -6.497 10.098 4.353 104 3HB ALA 13 3HB ALA 13 -8.042 9.283 4.185 105 H ASP 14 H ASP 14 -4.382 8.711 2.043 106 HA ASP 14 HA ASP 14 -3.766 11.155 0.451 107 1HB ASP 14 1HB ASP 14 -2.863 11.470 2.718 108 2HB ASP 14 2HB ASP 14 -2.174 9.865 2.731 109 H SER 15 H SER 15 -1.664 10.798 -0.738 110 HA SER 15 HA SER 15 -1.670 8.094 -1.991 111 1HB SER 15 2HB SER 15 -0.589 9.328 -3.936 112 2HB SER 15 1HB SER 15 -2.196 9.943 -3.531 113 HG SER 15 HG SER 15 -0.469 11.158 -1.939 114 H SER 16 H SER 16 0.589 10.609 -0.907 115 HA SER 16 HA SER 16 3.005 9.353 -1.472 116 1HB SER 16 2HB SER 16 2.788 11.696 -0.549 117 2HB SER 16 1HB SER 16 2.447 11.012 1.048 118 HG SER 16 HG SER 16 4.798 11.307 -0.173 119 H ASN 17 H ASN 17 1.236 9.073 1.565 120 HA ASN 17 HA ASN 17 2.969 7.206 2.817 121 1HB ASN 17 1HB ASN 17 1.174 6.854 4.397 122 2HB ASN 17 2HB ASN 17 1.127 8.550 3.930 123 1HD2 ASN 17 1HD2 ASN 17 -0.948 6.176 4.627 124 2HD2 ASN 17 2HD2 ASN 17 -2.181 6.541 3.513 125 H LEU 18 H LEU 18 0.400 6.724 0.486 126 HA LEU 18 HA LEU 18 0.196 3.864 0.885 127 1HB LEU 18 1HB LEU 18 -1.643 5.274 -0.113 128 2HB LEU 18 2HB LEU 18 -0.633 5.612 -1.511 129 HG LEU 18 HG LEU 18 -2.456 3.892 -1.847 130 1HD1 LEU 18 1HD1 LEU 18 -1.115 2.394 -3.246 131 2HD1 LEU 18 2HD1 LEU 18 0.367 2.923 -2.496 132 3HD1 LEU 18 3HD1 LEU 18 -0.585 4.052 -3.442 133 1HD2 LEU 18 1HD2 LEU 18 -0.631 2.107 -0.192 134 2HD2 LEU 18 2HD2 LEU 18 -2.024 1.578 -1.110 135 3HD2 LEU 18 3HD2 LEU 18 -2.241 2.640 0.268 136 H LYS 19 H LYS 19 1.754 5.797 -1.699 137 HA LYS 19 HA LYS 19 2.890 3.601 -3.073 138 1HB LYS 19 1HB LYS 19 4.647 5.110 -3.917 139 2HB LYS 19 2HB LYS 19 3.089 5.879 -3.984 140 1HG LYS 19 2HG LYS 19 3.587 7.416 -2.291 141 2HG LYS 19 1HG LYS 19 4.940 6.490 -1.663 142 1HD LYS 19 2HD LYS 19 6.213 6.884 -3.749 143 2HD LYS 19 1HD LYS 19 4.883 7.821 -4.399 144 1HE LYS 19 2HE LYS 19 6.281 8.557 -1.791 145 2HE LYS 19 1HE LYS 19 6.777 9.196 -3.351 146 1HZ LYS 19 1HZ LYS 19 4.010 9.491 -3.110 147 2HZ LYS 19 2HZ LYS 19 5.202 10.695 -3.198 148 3HZ LYS 19 3HZ LYS 19 4.729 10.081 -1.688 149 H THR 20 H THR 20 4.292 5.398 -0.315 150 HA THR 20 HA THR 20 6.649 3.811 -0.077 151 HB THR 20 HB THR 20 6.704 4.771 2.313 152 HG1 THR 20 HG1 THR 20 4.342 6.069 1.507 153 1HG2 THR 20 1HG2 THR 20 7.432 6.242 0.330 154 2HG2 THR 20 2HG2 THR 20 6.716 7.164 1.647 155 3HG2 THR 20 3HG2 THR 20 5.780 6.816 0.210 156 H HIS 21 H HIS 21 3.520 3.568 1.695 157 HA HIS 21 HA HIS 21 3.896 1.494 3.386 158 1HB HIS 21 1HB HIS 21 1.721 2.535 3.171 159 2HB HIS 21 2HB HIS 21 1.545 2.036 1.502 160 HD1 HIS 21 HD1 HIS 21 1.345 0.575 4.931 161 HD2 HIS 21 HD2 HIS 21 0.648 -0.521 1.060 162 HE1 HIS 21 HE1 HIS 21 0.142 -1.586 5.022 163 H ILE 22 H ILE 22 2.928 0.984 0.020 164 HA ILE 22 HA ILE 22 3.228 -1.817 -0.099 165 HB ILE 22 HB ILE 22 3.709 0.224 -2.328 166 1HG1 ILE 22 2HG1 ILE 22 1.144 -1.286 -1.611 167 2HG1 ILE 22 1HG1 ILE 22 1.441 0.371 -1.126 168 1HG2 ILE 22 1HG2 ILE 22 4.558 -2.073 -2.874 169 2HG2 ILE 22 2HG2 ILE 22 3.160 -1.700 -3.854 170 3HG2 ILE 22 3HG2 ILE 22 2.994 -2.754 -2.458 171 1HD1 ILE 22 1HD ILE 22 0.096 0.321 -3.188 172 2HD1 ILE 22 2HD ILE 22 1.330 -0.617 -4.002 173 3HD1 ILE 22 3HD ILE 22 1.666 1.034 -3.512 174 H LYS 23 H LYS 23 5.576 0.597 -1.255 175 HA LYS 23 HA LYS 23 7.733 -0.895 -1.936 176 1HB LYS 23 1HB LYS 23 7.728 1.696 -0.396 177 2HB LYS 23 2HB LYS 23 9.179 0.987 -1.060 178 1HG LYS 23 2HG LYS 23 8.233 1.041 -3.331 179 2HG LYS 23 1HG LYS 23 6.734 1.723 -2.730 180 1HD LYS 23 2HD LYS 23 8.026 3.705 -1.860 181 2HD LYS 23 1HD LYS 23 9.502 2.991 -2.483 182 1HE LYS 23 2HE LYS 23 8.648 4.684 -4.060 183 2HE LYS 23 1HE LYS 23 8.556 3.089 -4.800 184 1HZ LYS 23 1HZ LYS 23 6.183 3.562 -3.386 185 2HZ LYS 23 2HZ LYS 23 6.402 3.377 -5.061 186 3HZ LYS 23 3HZ LYS 23 6.508 4.917 -4.356 187 H THR 24 H THR 24 6.983 -0.067 1.392 188 HA THR 24 HA THR 24 9.234 -1.731 2.339 189 HB THR 24 HB THR 24 9.064 0.673 3.104 190 HG1 THR 24 HG1 THR 24 8.738 -0.571 5.455 191 1HG2 THR 24 1HG2 THR 24 6.492 0.662 3.418 192 2HG2 THR 24 2HG2 THR 24 7.374 1.215 4.833 193 3HG2 THR 24 3HG2 THR 24 6.735 -0.416 4.785 194 H LYS 25 H LYS 25 5.805 -2.025 2.467 195 HA LYS 25 HA LYS 25 6.101 -4.114 4.588 196 1HB LYS 25 1HB LYS 25 3.529 -2.865 3.557 197 2HB LYS 25 2HB LYS 25 3.708 -3.951 4.933 198 1HG LYS 25 2HG LYS 25 5.325 -2.168 5.907 199 2HG LYS 25 1HG LYS 25 4.699 -1.100 4.663 200 1HD LYS 25 2HD LYS 25 2.355 -1.654 5.524 201 2HD LYS 25 1HD LYS 25 3.122 -2.457 6.872 202 1HE LYS 25 2HE LYS 25 2.595 -0.162 7.553 203 2HE LYS 25 1HE LYS 25 4.341 -0.315 7.410 204 1HZ LYS 25 1HZ LYS 25 3.306 0.411 4.914 205 2HZ LYS 25 2HZ LYS 25 4.337 1.295 5.937 206 3HZ LYS 25 3HZ LYS 25 2.652 1.455 6.081 207 H HIS 26 H HIS 26 5.600 -3.826 1.202 208 HA HIS 26 HA HIS 26 4.726 -6.685 1.118 209 1HB HIS 26 1HB HIS 26 3.975 -4.443 -0.798 210 2HB HIS 26 2HB HIS 26 3.531 -6.130 -0.986 211 HD1 HIS 26 HD1 HIS 26 2.575 -6.900 1.714 212 HD2 HIS 26 HD2 HIS 26 1.723 -3.182 0.250 213 HE1 HIS 26 HE1 HIS 26 0.625 -6.111 2.966 214 H SER 27 H SER 27 6.543 -4.200 -0.703 215 HA SER 27 HA SER 27 7.887 -6.434 -2.188 216 1HB SER 27 2HB SER 27 8.889 -4.543 -3.546 217 2HB SER 27 1HB SER 27 7.123 -4.446 -3.511 218 HG SER 27 HG SER 27 7.303 -2.664 -2.472 219 H LYS 28 H LYS 28 8.130 -5.966 0.585 220 HA LYS 28 HA LYS 28 11.002 -6.160 0.959 221 1HB LYS 28 1HB LYS 28 10.588 -3.711 1.115 222 2HB LYS 28 2HB LYS 28 9.276 -4.002 2.251 223 1HG LYS 28 2HG LYS 28 11.354 -3.187 3.347 224 2HG LYS 28 1HG LYS 28 10.835 -4.724 3.984 225 1HD LYS 28 2HD LYS 28 12.509 -5.866 2.469 226 2HD LYS 28 1HD LYS 28 13.049 -4.285 1.928 227 1HE LYS 28 2HE LYS 28 13.698 -3.722 4.272 228 2HE LYS 28 1HE LYS 28 13.108 -5.287 4.814 229 1HZ LYS 28 1HZ LYS 28 15.608 -4.653 3.787 230 2HZ LYS 28 2HZ LYS 28 14.860 -5.699 2.676 231 3HZ LYS 28 3HZ LYS 28 15.028 -6.165 4.299 232 H GLU 29 H GLU 29 9.561 -8.126 0.991 233 HA GLU 29 HA GLU 29 9.603 -9.897 2.822 234 1HB GLU 29 1HB GLU 29 9.041 -8.422 4.731 235 2HB GLU 29 2HB GLU 29 7.500 -7.995 4.004 236 1HG GLU 29 2HG GLU 29 6.931 -10.543 4.183 237 2HG GLU 29 1HG GLU 29 8.380 -10.674 5.161 238 H LYS 30 H LYS 30 6.643 -8.159 2.148 239 HA LYS 30 HA LYS 30 5.051 -8.681 0.316 240 1HB LYS 30 1HB LYS 30 6.191 -10.934 -0.267 241 2HB LYS 30 2HB LYS 30 5.366 -11.597 1.143 242 1HG LYS 30 2HG LYS 30 3.324 -10.208 -0.263 243 2HG LYS 30 1HG LYS 30 4.312 -10.862 -1.541 244 1HD LYS 30 2HD LYS 30 3.267 -12.575 0.732 245 2HD LYS 30 1HD LYS 30 2.353 -12.305 -0.732 246 1HE LYS 30 2HE LYS 30 3.510 -14.419 -0.950 247 2HE LYS 30 1HE LYS 30 4.279 -13.294 -2.058 248 1HZ LYS 30 1HZ LYS 30 6.186 -13.670 -1.072 249 2HZ LYS 30 2HZ LYS 30 5.434 -14.776 -0.025 250 3HZ LYS 30 3HZ LYS 30 5.578 -13.151 0.425 Start of MODEL 16 1 1H LYS 1 1H LYS 1 -12.302 12.055 -0.794 2 2H LYS 1 2H LYS 1 -11.292 11.425 0.419 3 3H LYS 1 3H LYS 1 -12.976 11.294 0.566 4 HA LYS 1 HA LYS 1 -12.939 9.344 -0.430 5 1HB LYS 1 2HB LYS 1 -12.904 11.115 -2.487 6 2HB LYS 1 1HB LYS 1 -11.320 10.445 -2.765 7 1HG LYS 1 2HG LYS 1 -13.889 8.805 -2.680 8 2HG LYS 1 1HG LYS 1 -13.137 9.391 -4.148 9 1HD LYS 1 2HD LYS 1 -11.049 8.080 -3.488 10 2HD LYS 1 1HD LYS 1 -12.014 7.346 -2.219 11 1HE LYS 1 2HE LYS 1 -13.635 6.489 -3.865 12 2HE LYS 1 1HE LYS 1 -12.686 7.198 -5.171 13 1HZ LYS 1 1HZ LYS 1 -11.408 5.430 -5.168 14 2HZ LYS 1 2HZ LYS 1 -12.316 4.745 -3.904 15 3HZ LYS 1 3HZ LYS 1 -10.977 5.735 -3.552 16 H THR 2 H THR 2 -11.591 7.539 -0.511 17 HA THR 2 HA THR 2 -8.731 8.002 0.228 18 HB THR 2 HB THR 2 -10.087 7.076 2.072 19 HG1 THR 2 HG1 THR 2 -8.699 4.837 1.268 20 1HG2 THR 2 1HG2 THR 2 -11.790 5.827 0.597 21 2HG2 THR 2 2HG2 THR 2 -11.110 4.808 1.848 22 3HG2 THR 2 3HG2 THR 2 -10.527 4.677 0.194 23 H TYR 3 H TYR 3 -7.520 5.964 0.037 24 HA TYR 3 HA TYR 3 -7.623 4.949 -2.779 25 1HB TYR 3 1HB TYR 3 -5.249 5.128 -0.846 26 2HB TYR 3 2HB TYR 3 -5.181 4.590 -2.520 27 HD1 TYR 3 HD1 TYR 3 -6.418 7.613 -0.595 28 HD2 TYR 3 HD2 TYR 3 -4.459 6.136 -4.077 29 HE1 TYR 3 HE1 TYR 3 -6.053 9.901 -1.364 30 HE2 TYR 3 HE2 TYR 3 -4.096 8.433 -4.833 31 HH TYR 3 HH TYR 3 -5.030 11.202 -2.834 32 H GLN 4 H GLN 4 -6.338 2.750 -2.782 33 HA GLN 4 HA GLN 4 -7.083 0.994 -0.505 34 1HB GLN 4 1HB GLN 4 -8.929 1.165 -2.327 35 2HB GLN 4 2HB GLN 4 -7.805 0.355 -3.415 36 1HG GLN 4 2HG GLN 4 -8.577 -0.853 -0.743 37 2HG GLN 4 1HG GLN 4 -9.605 -1.058 -2.145 38 1HE2 GLN 4 2HE2 GLN 4 -7.361 -2.681 -0.437 39 2HE2 GLN 4 1HE2 GLN 4 -6.659 -3.612 -1.669 40 H CYS 5 H CYS 5 -5.918 -1.202 -0.873 41 HA CYS 5 HA CYS 5 -3.240 -0.649 -2.114 42 1HB CYS 5 1HB CYS 5 -3.158 -1.187 0.282 43 2HB CYS 5 2HB CYS 5 -4.034 -2.686 -0.017 44 H GLN 6 H GLN 6 -5.090 -3.549 -1.432 45 HA GLN 6 HA GLN 6 -6.127 -5.030 -3.020 46 1HB GLN 6 1HB GLN 6 -5.341 -3.632 -5.027 47 2HB GLN 6 2HB GLN 6 -3.783 -4.433 -4.918 48 1HG GLN 6 2HG GLN 6 -5.088 -5.545 -6.612 49 2HG GLN 6 1HG GLN 6 -4.949 -6.652 -5.262 50 1HE2 GLN 6 2HE2 GLN 6 -7.236 -4.181 -4.457 51 2HE2 GLN 6 1HE2 GLN 6 -8.619 -5.055 -4.888 52 H TYR 7 H TYR 7 -2.823 -4.706 -2.100 53 HA TYR 7 HA TYR 7 -2.182 -7.556 -2.369 54 1HB TYR 7 1HB TYR 7 -0.626 -5.287 -1.047 55 2HB TYR 7 2HB TYR 7 0.014 -6.883 -1.394 56 HD1 TYR 7 HD1 TYR 7 -0.501 -7.656 -3.975 57 HD2 TYR 7 HD2 TYR 7 -0.110 -3.621 -2.644 58 HE1 TYR 7 HE1 TYR 7 0.041 -6.955 -6.248 59 HE2 TYR 7 HE2 TYR 7 0.427 -2.927 -4.928 60 HH TYR 7 HH TYR 7 0.497 -5.282 -7.595 61 H CYS 8 H CYS 8 -2.734 -5.289 0.312 62 HA CYS 8 HA CYS 8 -3.132 -7.631 2.158 63 1HB CYS 8 1HB CYS 8 -2.562 -6.140 3.982 64 2HB CYS 8 2HB CYS 8 -1.262 -6.168 2.825 65 H GLU 9 H GLU 9 -4.128 -4.499 1.220 66 HA GLU 9 HA GLU 9 -6.358 -3.809 0.715 67 1HB GLU 9 1HB GLU 9 -7.211 -5.418 3.220 68 2HB GLU 9 2HB GLU 9 -8.261 -4.402 2.277 69 1HG GLU 9 2HG GLU 9 -6.937 -6.953 1.234 70 2HG GLU 9 1HG GLU 9 -8.633 -6.672 1.554 71 H LEU 10 H LEU 10 -4.342 -2.444 1.719 72 HA LEU 10 HA LEU 10 -5.308 -0.977 4.126 73 1HB LEU 10 1HB LEU 10 -2.887 -1.623 4.096 74 2HB LEU 10 2HB LEU 10 -2.676 -0.778 2.567 75 HG LEU 10 HG LEU 10 -3.381 1.364 3.759 76 1HD1 LEU 10 1HD1 LEU 10 -4.537 0.345 5.714 77 2HD1 LEU 10 2HD1 LEU 10 -3.237 1.404 6.231 78 3HD1 LEU 10 3HD1 LEU 10 -3.010 -0.336 6.251 79 1HD2 LEU 10 1HD2 LEU 10 -1.114 0.997 3.250 80 2HD2 LEU 10 2HD2 LEU 10 -0.879 0.063 4.726 81 3HD2 LEU 10 3HD2 LEU 10 -1.250 1.776 4.812 82 H ARG 11 H ARG 11 -5.368 1.311 4.040 83 HA ARG 11 HA ARG 11 -6.012 2.482 1.368 84 1HB ARG 11 1HB ARG 11 -7.324 2.970 4.075 85 2HB ARG 11 2HB ARG 11 -7.692 3.857 2.611 86 1HG ARG 11 2HG ARG 11 -8.297 1.608 1.519 87 2HG ARG 11 1HG ARG 11 -8.075 0.865 3.087 88 1HD ARG 11 2HD ARG 11 -9.866 2.166 4.070 89 2HD ARG 11 1HD ARG 11 -10.016 3.160 2.621 90 HE ARG 11 HE ARG 11 -10.663 0.241 2.699 91 1HH1 ARG 11 1HH2 ARG 11 -10.242 2.469 0.361 92 2HH1 ARG 11 2HH2 ARG 11 -11.877 2.498 -0.212 93 1HH2 ARG 11 1HH1 ARG 11 -13.104 0.678 2.507 94 2HH2 ARG 11 2HH1 ARG 11 -13.531 1.478 1.029 95 H SER 12 H SER 12 -6.128 5.092 1.855 96 HA SER 12 HA SER 12 -3.749 5.850 3.472 97 1HB SER 12 2HB SER 12 -2.739 5.476 1.339 98 2HB SER 12 1HB SER 12 -4.025 6.315 0.464 99 HG SER 12 HG SER 12 -3.161 8.148 1.001 100 H ALA 13 H ALA 13 -5.685 7.490 1.085 101 HA ALA 13 HA ALA 13 -7.502 9.058 1.504 102 1HB ALA 13 1HB ALA 13 -7.439 10.610 3.428 103 2HB ALA 13 2HB ALA 13 -5.904 9.971 3.960 104 3HB ALA 13 3HB ALA 13 -7.347 8.969 4.032 105 H ASP 14 H ASP 14 -4.092 9.310 1.467 106 HA ASP 14 HA ASP 14 -4.200 11.983 0.169 107 1HB ASP 14 1HB ASP 14 -1.787 12.179 0.989 108 2HB ASP 14 2HB ASP 14 -3.034 12.246 2.223 109 H SER 15 H SER 15 -2.410 8.925 0.112 110 HA SER 15 HA SER 15 -2.079 7.795 -2.067 111 1HB SER 15 2HB SER 15 -2.389 9.847 -3.554 112 2HB SER 15 1HB SER 15 -0.843 10.478 -2.958 113 HG SER 15 HG SER 15 0.040 9.203 -4.328 114 H SER 16 H SER 16 0.119 10.276 -0.777 115 HA SER 16 HA SER 16 2.598 9.081 -1.192 116 1HB SER 16 2HB SER 16 2.466 11.314 -0.197 117 2HB SER 16 1HB SER 16 1.657 10.683 1.242 118 HG SER 16 HG SER 16 4.277 10.735 0.665 119 H ASN 17 H ASN 17 0.563 8.686 1.581 120 HA ASN 17 HA ASN 17 2.056 6.764 3.032 121 1HB ASN 17 1HB ASN 17 -0.896 7.439 3.155 122 2HB ASN 17 2HB ASN 17 0.011 6.602 4.400 123 1HD2 ASN 17 2HD2 ASN 17 2.147 8.952 3.138 124 2HD2 ASN 17 1HD2 ASN 17 1.798 10.171 4.255 125 H LEU 18 H LEU 18 0.693 6.218 0.141 126 HA LEU 18 HA LEU 18 -0.111 3.404 0.698 127 1HB LEU 18 1HB LEU 18 -1.766 4.914 -0.600 128 2HB LEU 18 2HB LEU 18 -0.531 5.096 -1.836 129 HG LEU 18 HG LEU 18 -0.542 2.569 -2.127 130 1HD1 LEU 18 1HD1 LEU 18 -3.063 2.774 -0.410 131 2HD1 LEU 18 2HD1 LEU 18 -1.582 1.961 0.075 132 3HD1 LEU 18 3HD1 LEU 18 -2.519 1.343 -1.268 133 1HD2 LEU 18 1HD2 LEU 18 -2.639 2.590 -3.450 134 2HD2 LEU 18 2HD2 LEU 18 -1.749 4.085 -3.670 135 3HD2 LEU 18 3HD2 LEU 18 -3.151 4.051 -2.615 136 H LYS 19 H LYS 19 1.634 5.517 -1.509 137 HA LYS 19 HA LYS 19 3.166 3.570 -2.880 138 1HB LYS 19 1HB LYS 19 3.612 6.491 -2.240 139 2HB LYS 19 2HB LYS 19 4.958 5.579 -2.888 140 1HG LYS 19 2HG LYS 19 3.490 4.852 -4.814 141 2HG LYS 19 1HG LYS 19 2.218 5.890 -4.194 142 1HD LYS 19 2HD LYS 19 5.005 7.000 -4.740 143 2HD LYS 19 1HD LYS 19 3.866 6.798 -6.050 144 1HE LYS 19 2HE LYS 19 3.074 8.327 -3.539 145 2HE LYS 19 1HE LYS 19 3.911 9.107 -4.877 146 1HZ LYS 19 1HZ LYS 19 1.176 8.470 -4.702 147 2HZ LYS 19 2HZ LYS 19 1.868 7.551 -5.937 148 3HZ LYS 19 3HZ LYS 19 2.023 9.238 -5.944 149 H THR 20 H THR 20 4.105 5.436 0.004 150 HA THR 20 HA THR 20 6.531 3.982 0.492 151 HB THR 20 HB THR 20 6.026 6.271 1.518 152 HG1 THR 20 HG1 THR 20 6.373 4.894 3.781 153 1HG2 THR 20 1HG2 THR 20 4.606 6.398 3.519 154 2HG2 THR 20 2HG2 THR 20 4.250 4.679 3.458 155 3HG2 THR 20 3HG2 THR 20 3.618 5.748 2.218 156 H HIS 21 H HIS 21 3.190 3.506 1.624 157 HA HIS 21 HA HIS 21 3.612 1.498 3.527 158 1HB HIS 21 1HB HIS 21 1.346 2.171 3.296 159 2HB HIS 21 2HB HIS 21 1.364 2.028 1.553 160 HD1 HIS 21 HD1 HIS 21 1.753 -0.358 4.442 161 HD2 HIS 21 HD2 HIS 21 0.129 -0.294 0.677 162 HE1 HIS 21 HE1 HIS 21 0.676 -2.559 4.089 163 H ILE 22 H ILE 22 2.815 0.942 0.136 164 HA ILE 22 HA ILE 22 3.252 -1.777 -0.070 165 HB ILE 22 HB ILE 22 3.812 0.397 -2.130 166 1HG1 ILE 22 2HG1 ILE 22 1.408 -1.430 -1.684 167 2HG1 ILE 22 1HG1 ILE 22 1.470 0.241 -1.166 168 1HG2 ILE 22 1HG2 ILE 22 3.609 -1.453 -3.830 169 2HG2 ILE 22 2HG2 ILE 22 3.475 -2.619 -2.526 170 3HG2 ILE 22 3HG2 ILE 22 4.967 -1.725 -2.773 171 1HD1 ILE 22 1HD ILE 22 1.788 0.963 -3.530 172 2HD1 ILE 22 2HD ILE 22 0.287 0.074 -3.314 173 3HD1 ILE 22 3HD ILE 22 1.667 -0.712 -4.054 174 H LYS 23 H LYS 23 5.739 0.620 -0.938 175 HA LYS 23 HA LYS 23 7.809 -1.159 -1.441 176 1HB LYS 23 1HB LYS 23 7.990 1.568 -0.130 177 2HB LYS 23 2HB LYS 23 9.343 0.733 -0.863 178 1HG LYS 23 2HG LYS 23 6.791 1.624 -2.288 179 2HG LYS 23 1HG LYS 23 8.344 2.397 -2.441 180 1HD LYS 23 2HD LYS 23 7.561 -0.391 -3.419 181 2HD LYS 23 1HD LYS 23 7.919 1.004 -4.402 182 1HE LYS 23 2HE LYS 23 9.941 -0.489 -2.680 183 2HE LYS 23 1HE LYS 23 9.845 -0.477 -4.431 184 1HZ LYS 23 1HZ LYS 23 11.091 1.298 -4.465 185 2HZ LYS 23 2HZ LYS 23 11.163 1.328 -2.771 186 3HZ LYS 23 3HZ LYS 23 9.933 2.172 -3.580 187 H THR 24 H THR 24 6.677 -0.169 1.708 188 HA THR 24 HA THR 24 8.902 -1.555 3.036 189 HB THR 24 HB THR 24 6.592 0.003 4.316 190 HG1 THR 24 HG1 THR 24 7.542 1.380 3.031 191 1HG2 THR 24 1HG2 THR 24 8.125 -1.319 5.908 192 2HG2 THR 24 2HG2 THR 24 8.272 0.420 6.098 193 3HG2 THR 24 3HG2 THR 24 9.500 -0.474 5.216 194 H LYS 25 H LYS 25 5.470 -1.964 2.954 195 HA LYS 25 HA LYS 25 5.592 -4.340 4.707 196 1HB LYS 25 1HB LYS 25 3.228 -2.958 3.402 197 2HB LYS 25 2HB LYS 25 3.096 -4.239 4.602 198 1HG LYS 25 2HG LYS 25 4.329 -1.476 5.029 199 2HG LYS 25 1HG LYS 25 2.775 -2.017 5.623 200 1HD LYS 25 2HD LYS 25 3.975 -3.809 6.974 201 2HD LYS 25 1HD LYS 25 5.505 -3.112 6.458 202 1HE LYS 25 2HE LYS 25 4.890 -2.232 8.678 203 2HE LYS 25 1HE LYS 25 4.887 -0.940 7.490 204 1HZ LYS 25 1HZ LYS 25 2.806 -1.788 9.131 205 2HZ LYS 25 2HZ LYS 25 2.346 -2.104 7.529 206 3HZ LYS 25 3HZ LYS 25 2.801 -0.531 7.990 207 H HIS 26 H HIS 26 5.572 -3.766 1.340 208 HA HIS 26 HA HIS 26 4.858 -6.629 0.846 209 1HB HIS 26 1HB HIS 26 4.298 -4.184 -0.898 210 2HB HIS 26 2HB HIS 26 4.005 -5.837 -1.409 211 HD1 HIS 26 HD1 HIS 26 2.709 -7.031 0.974 212 HD2 HIS 26 HD2 HIS 26 1.777 -3.201 -0.109 213 HE1 HIS 26 HE1 HIS 26 0.532 -6.538 1.991 214 H SER 27 H SER 27 6.832 -3.924 -0.273 215 HA SER 27 HA SER 27 8.694 -5.903 -1.567 216 1HB SER 27 2HB SER 27 8.476 -2.897 -2.080 217 2HB SER 27 1HB SER 27 9.440 -4.051 -3.002 218 HG SER 27 HG SER 27 6.948 -4.987 -2.736 219 H LYS 28 H LYS 28 8.548 -5.516 1.106 220 HA LYS 28 HA LYS 28 9.790 -4.161 2.852 221 1HB LYS 28 1HB LYS 28 9.270 -6.532 3.152 222 2HB LYS 28 2HB LYS 28 10.695 -6.984 2.214 223 1HG LYS 28 2HG LYS 28 12.149 -5.896 3.974 224 2HG LYS 28 1HG LYS 28 10.703 -5.489 4.872 225 1HD LYS 28 2HD LYS 28 11.778 -7.533 5.770 226 2HD LYS 28 1HD LYS 28 10.163 -7.866 5.182 227 1HE LYS 28 2HE LYS 28 11.871 -9.598 4.519 228 2HE LYS 28 1HE LYS 28 11.060 -8.903 3.130 229 1HZ LYS 28 1HZ LYS 28 13.331 -7.359 3.767 230 2HZ LYS 28 2HZ LYS 28 13.008 -8.254 2.358 231 3HZ LYS 28 3HZ LYS 28 13.775 -8.995 3.678 232 H GLU 29 H GLU 29 11.119 -2.495 2.212 233 HA GLU 29 HA GLU 29 13.887 -3.207 1.302 234 1HB GLU 29 1HB GLU 29 14.055 -1.013 0.409 235 2HB GLU 29 2HB GLU 29 12.417 -1.471 0.040 236 1HG GLU 29 2HG GLU 29 13.312 0.482 2.224 237 2HG GLU 29 1HG GLU 29 12.454 0.844 0.767 238 H LYS 30 H LYS 30 13.065 -3.775 3.903 239 HA LYS 30 HA LYS 30 14.681 -1.854 5.535 240 1HB LYS 30 1HB LYS 30 12.098 -2.058 5.962 241 2HB LYS 30 2HB LYS 30 12.465 -3.649 6.602 242 1HG LYS 30 2HG LYS 30 12.347 -2.028 8.426 243 2HG LYS 30 1HG LYS 30 13.966 -2.666 8.298 244 1HD LYS 30 2HD LYS 30 13.913 -0.182 8.666 245 2HD LYS 30 1HD LYS 30 14.760 -0.604 7.200 246 1HE LYS 30 2HE LYS 30 12.758 -0.029 5.852 247 2HE LYS 30 1HE LYS 30 11.822 0.276 7.304 248 1HZ LYS 30 1HZ LYS 30 14.183 1.789 7.395 249 2HZ LYS 30 2HZ LYS 30 12.576 2.326 7.310 250 3HZ LYS 30 3HZ LYS 30 13.441 2.023 5.885 Start of MODEL 17 1 1H LYS 1 1H LYS 1 -13.040 2.222 -4.329 2 2H LYS 1 2H LYS 1 -14.499 2.907 -3.787 3 3H LYS 1 3H LYS 1 -13.067 3.166 -2.913 4 HA LYS 1 HA LYS 1 -12.576 4.025 -5.515 5 1HB LYS 1 2HB LYS 1 -15.160 4.185 -5.516 6 2HB LYS 1 1HB LYS 1 -15.025 5.292 -4.170 7 1HG LYS 1 2HG LYS 1 -13.695 6.868 -5.611 8 2HG LYS 1 1HG LYS 1 -13.819 5.740 -6.943 9 1HD LYS 1 2HD LYS 1 -15.538 7.434 -7.254 10 2HD LYS 1 1HD LYS 1 -16.339 5.941 -6.816 11 1HE LYS 1 2HE LYS 1 -16.589 6.705 -4.481 12 2HE LYS 1 1HE LYS 1 -15.673 8.164 -4.834 13 1HZ LYS 1 1HZ LYS 1 -17.759 7.937 -6.688 14 2HZ LYS 1 2HZ LYS 1 -17.521 9.118 -5.489 15 3HZ LYS 1 3HZ LYS 1 -18.398 7.710 -5.128 16 H THR 2 H THR 2 -11.184 3.600 -3.477 17 HA THR 2 HA THR 2 -10.618 6.210 -2.135 18 HB THR 2 HB THR 2 -10.061 3.522 -0.751 19 HG1 THR 2 HG1 THR 2 -12.124 3.193 -0.710 20 1HG2 THR 2 1HG2 THR 2 -10.636 4.851 1.263 21 2HG2 THR 2 2HG2 THR 2 -11.147 6.204 0.278 22 3HG2 THR 2 3HG2 THR 2 -9.447 5.794 0.391 23 H TYR 3 H TYR 3 -8.353 5.409 -0.894 24 HA TYR 3 HA TYR 3 -6.365 4.920 -3.080 25 1HB TYR 3 1HB TYR 3 -6.098 6.316 -0.366 26 2HB TYR 3 2HB TYR 3 -4.772 6.129 -1.509 27 HD1 TYR 3 HD1 TYR 3 -8.210 7.647 -1.213 28 HD2 TYR 3 HD2 TYR 3 -4.377 7.825 -3.062 29 HE1 TYR 3 HE1 TYR 3 -8.814 9.771 -2.267 30 HE2 TYR 3 HE2 TYR 3 -4.986 9.946 -4.118 31 HH TYR 3 HH TYR 3 -8.158 11.440 -3.570 32 H GLN 4 H GLN 4 -6.887 2.704 -2.798 33 HA GLN 4 HA GLN 4 -6.160 1.496 -0.173 34 1HB GLN 4 1HB GLN 4 -8.460 1.108 -1.106 35 2HB GLN 4 2HB GLN 4 -7.724 0.277 -2.476 36 1HG GLN 4 2HG GLN 4 -6.665 -1.323 -0.696 37 2HG GLN 4 1HG GLN 4 -7.787 -0.588 0.429 38 1HE2 GLN 4 2HE2 GLN 4 -7.366 -2.962 -1.878 39 2HE2 GLN 4 1HE2 GLN 4 -8.986 -3.436 -2.098 40 H CYS 5 H CYS 5 -5.119 -0.472 -0.167 41 HA CYS 5 HA CYS 5 -2.781 -0.640 -1.958 42 1HB CYS 5 1HB CYS 5 -2.468 -0.809 0.469 43 2HB CYS 5 2HB CYS 5 -3.631 -2.137 0.538 44 H GLN 6 H GLN 6 -2.135 -2.748 -2.812 45 HA GLN 6 HA GLN 6 -4.457 -4.461 -3.630 46 1HB GLN 6 1HB GLN 6 -2.034 -3.639 -5.277 47 2HB GLN 6 2HB GLN 6 -3.321 -4.689 -5.837 48 1HG GLN 6 2HG GLN 6 -4.968 -2.841 -5.587 49 2HG GLN 6 1HG GLN 6 -3.715 -1.781 -4.962 50 1HE2 GLN 6 2HE2 GLN 6 -5.366 -2.427 -7.755 51 2HE2 GLN 6 1HE2 GLN 6 -4.193 -1.944 -8.887 52 H TYR 7 H TYR 7 -2.796 -4.864 -1.408 53 HA TYR 7 HA TYR 7 -1.587 -7.507 -2.075 54 1HB TYR 7 1HB TYR 7 -0.362 -5.226 -0.512 55 2HB TYR 7 2HB TYR 7 0.177 -6.886 -0.269 56 HD1 TYR 7 HD1 TYR 7 1.039 -8.188 -2.245 57 HD2 TYR 7 HD2 TYR 7 0.414 -3.978 -2.446 58 HE1 TYR 7 HE1 TYR 7 2.470 -8.055 -4.223 59 HE2 TYR 7 HE2 TYR 7 1.854 -3.868 -4.427 60 HH TYR 7 HH TYR 7 3.412 -6.784 -5.729 61 H CYS 8 H CYS 8 -2.562 -5.324 0.504 62 HA CYS 8 HA CYS 8 -3.542 -7.679 2.074 63 1HB CYS 8 1HB CYS 8 -3.311 -6.286 4.057 64 2HB CYS 8 2HB CYS 8 -1.796 -6.439 3.212 65 H GLU 9 H GLU 9 -4.262 -4.250 1.815 66 HA GLU 9 HA GLU 9 -6.520 -3.642 0.759 67 1HB GLU 9 1HB GLU 9 -8.508 -4.318 1.965 68 2HB GLU 9 2HB GLU 9 -7.715 -5.781 1.558 69 1HG GLU 9 2HG GLU 9 -8.203 -4.489 4.275 70 2HG GLU 9 1HG GLU 9 -8.414 -6.142 3.789 71 H LEU 10 H LEU 10 -4.431 -2.443 2.190 72 HA LEU 10 HA LEU 10 -5.576 -1.176 4.591 73 1HB LEU 10 1HB LEU 10 -3.141 -1.602 4.551 74 2HB LEU 10 2HB LEU 10 -2.966 -0.672 3.066 75 HG LEU 10 HG LEU 10 -3.770 1.391 4.362 76 1HD1 LEU 10 1HD1 LEU 10 -4.946 0.179 6.223 77 2HD1 LEU 10 2HD1 LEU 10 -3.740 1.295 6.829 78 3HD1 LEU 10 3HD1 LEU 10 -3.399 -0.428 6.782 79 1HD2 LEU 10 1HD2 LEU 10 -1.416 1.028 3.926 80 2HD2 LEU 10 2HD2 LEU 10 -1.260 0.067 5.392 81 3HD2 LEU 10 3HD2 LEU 10 -1.652 1.777 5.492 82 H ARG 11 H ARG 11 -5.881 1.078 4.742 83 HA ARG 11 HA ARG 11 -6.635 2.428 2.177 84 1HB ARG 11 1HB ARG 11 -8.565 1.761 3.692 85 2HB ARG 11 2HB ARG 11 -7.894 2.826 4.912 86 1HG ARG 11 2HG ARG 11 -7.907 4.572 2.791 87 2HG ARG 11 1HG ARG 11 -9.165 3.481 2.256 88 1HD ARG 11 2HD ARG 11 -10.093 5.396 3.567 89 2HD ARG 11 1HD ARG 11 -10.434 3.855 4.346 90 HE ARG 11 HE ARG 11 -8.553 4.313 5.897 91 1HH1 ARG 11 2HH1 ARG 11 -7.071 6.333 4.430 92 2HH1 ARG 11 1HH1 ARG 11 -7.551 7.821 5.176 93 1HH2 ARG 11 1HH2 ARG 11 -10.384 6.369 6.658 94 2HH2 ARG 11 2HH2 ARG 11 -9.493 7.842 6.477 95 H SER 12 H SER 12 -5.386 4.052 1.792 96 HA SER 12 HA SER 12 -4.318 5.786 3.969 97 1HB SER 12 2HB SER 12 -2.768 4.636 1.571 98 2HB SER 12 1HB SER 12 -2.115 5.831 2.707 99 HG SER 12 HG SER 12 -2.368 3.180 3.004 100 H ALA 13 H ALA 13 -6.232 6.946 3.321 101 HA ALA 13 HA ALA 13 -6.518 8.072 0.662 102 1HB ALA 13 1HB ALA 13 -7.882 8.778 3.285 103 2HB ALA 13 2HB ALA 13 -8.468 7.620 2.101 104 3HB ALA 13 3HB ALA 13 -8.395 9.325 1.696 105 H ASP 14 H ASP 14 -4.271 8.775 0.744 106 HA ASP 14 HA ASP 14 -4.076 11.667 1.355 107 1HB ASP 14 1HB ASP 14 -2.896 10.624 3.202 108 2HB ASP 14 2HB ASP 14 -2.135 9.450 2.144 109 H SER 15 H SER 15 -2.273 9.001 0.095 110 HA SER 15 HA SER 15 -2.118 8.585 -2.376 111 1HB SER 15 2HB SER 15 -1.004 10.396 -3.761 112 2HB SER 15 1HB SER 15 -2.545 10.961 -3.132 113 HG SER 15 HG SER 15 0.061 11.642 -2.349 114 H SER 16 H SER 16 0.269 10.732 -0.792 115 HA SER 16 HA SER 16 2.579 9.322 -1.641 116 1HB SER 16 2HB SER 16 2.228 10.962 0.939 117 2HB SER 16 1HB SER 16 3.757 10.609 0.113 118 HG SER 16 HG SER 16 3.292 12.123 -1.241 119 H ASN 17 H ASN 17 0.913 9.228 1.425 120 HA ASN 17 HA ASN 17 2.211 7.300 2.873 121 1HB ASN 17 1HB ASN 17 0.237 8.586 3.659 122 2HB ASN 17 2HB ASN 17 -0.811 7.642 2.615 123 1HD2 ASN 17 1HD2 ASN 17 1.694 5.693 4.016 124 2HD2 ASN 17 2HD2 ASN 17 0.764 5.037 5.273 125 H LEU 18 H LEU 18 -0.384 6.590 0.525 126 HA LEU 18 HA LEU 18 -0.264 3.780 0.809 127 1HB LEU 18 1HB LEU 18 -2.120 5.025 -0.443 128 2HB LEU 18 2HB LEU 18 -0.958 5.465 -1.688 129 HG LEU 18 HG LEU 18 -0.663 3.084 -2.306 130 1HD1 LEU 18 1HD1 LEU 18 -2.211 1.380 -1.368 131 2HD1 LEU 18 2HD1 LEU 18 -2.884 2.571 -0.269 132 3HD1 LEU 18 3HD1 LEU 18 -1.215 2.045 -0.093 133 1HD2 LEU 18 1HD2 LEU 18 -2.385 4.457 -3.458 134 2HD2 LEU 18 2HD2 LEU 18 -3.578 3.972 -2.264 135 3HD2 LEU 18 3HD2 LEU 18 -2.884 2.778 -3.350 136 H LYS 19 H LYS 19 1.355 5.717 -1.687 137 HA LYS 19 HA LYS 19 2.701 3.723 -3.046 138 1HB LYS 19 1HB LYS 19 3.876 6.419 -2.145 139 2HB LYS 19 2HB LYS 19 4.602 5.406 -3.375 140 1HG LYS 19 2HG LYS 19 2.488 5.584 -4.723 141 2HG LYS 19 1HG LYS 19 1.847 6.697 -3.523 142 1HD LYS 19 2HD LYS 19 3.719 8.274 -3.957 143 2HD LYS 19 1HD LYS 19 4.424 7.150 -5.102 144 1HE LYS 19 2HE LYS 19 2.329 7.298 -6.493 145 2HE LYS 19 1HE LYS 19 1.708 8.508 -5.380 146 1HZ LYS 19 1HZ LYS 19 4.289 9.262 -6.141 147 2HZ LYS 19 2HZ LYS 19 2.814 10.035 -6.477 148 3HZ LYS 19 3HZ LYS 19 3.420 8.862 -7.546 149 H THR 20 H THR 20 4.060 5.358 -0.237 150 HA THR 20 HA THR 20 6.304 3.627 0.054 151 HB THR 20 HB THR 20 6.375 5.759 1.205 152 HG1 THR 20 HG1 THR 20 6.578 3.392 2.597 153 1HG2 THR 20 1HG2 THR 20 4.066 4.819 2.962 154 2HG2 THR 20 2HG2 THR 20 3.947 6.061 1.714 155 3HG2 THR 20 3HG2 THR 20 4.958 6.322 3.117 156 H HIS 21 H HIS 21 3.080 3.436 1.768 157 HA HIS 21 HA HIS 21 3.540 1.335 3.446 158 1HB HIS 21 1HB HIS 21 1.315 2.259 3.322 159 2HB HIS 21 2HB HIS 21 1.144 1.863 1.623 160 HD1 HIS 21 HD1 HIS 21 1.420 0.020 4.912 161 HD2 HIS 21 HD2 HIS 21 0.142 -0.610 1.081 162 HE1 HIS 21 HE1 HIS 21 0.353 -2.210 4.886 163 H ILE 22 H ILE 22 2.398 0.785 0.147 164 HA ILE 22 HA ILE 22 2.633 -1.914 -0.109 165 HB ILE 22 HB ILE 22 3.216 0.251 -2.182 166 1HG1 ILE 22 2HG1 ILE 22 0.691 -1.356 -1.518 167 2HG1 ILE 22 1HG1 ILE 22 0.958 0.300 -1.024 168 1HG2 ILE 22 1HG2 ILE 22 2.685 -1.527 -3.878 169 2HG2 ILE 22 2HG2 ILE 22 2.548 -2.704 -2.585 170 3HG2 ILE 22 3HG2 ILE 22 4.097 -1.973 -2.948 171 1HD1 ILE 22 1HD ILE 22 1.076 1.004 -3.401 172 2HD1 ILE 22 2HD ILE 22 -0.456 0.236 -3.018 173 3HD1 ILE 22 3HD ILE 22 0.762 -0.651 -3.909 174 H LYS 23 H LYS 23 5.249 0.209 -1.268 175 HA LYS 23 HA LYS 23 7.075 -1.907 -1.709 176 1HB LYS 23 1HB LYS 23 8.821 -0.090 -1.738 177 2HB LYS 23 2HB LYS 23 7.423 0.194 -2.745 178 1HG LYS 23 2HG LYS 23 6.465 1.669 -0.967 179 2HG LYS 23 1HG LYS 23 7.898 1.424 -0.001 180 1HD LYS 23 2HD LYS 23 8.132 3.537 -1.176 181 2HD LYS 23 1HD LYS 23 9.279 2.413 -1.873 182 1HE LYS 23 2HE LYS 23 7.693 1.988 -3.773 183 2HE LYS 23 1HE LYS 23 6.542 3.106 -3.052 184 1HZ LYS 23 1HZ LYS 23 8.688 3.662 -4.730 185 2HZ LYS 23 2HZ LYS 23 9.024 4.375 -3.228 186 3HZ LYS 23 3HZ LYS 23 7.580 4.749 -4.038 187 H THR 24 H THR 24 6.520 -0.166 1.345 188 HA THR 24 HA THR 24 8.735 -1.752 2.543 189 HB THR 24 HB THR 24 8.445 -0.026 4.497 190 HG1 THR 24 HG1 THR 24 6.686 1.071 4.307 191 1HG2 THR 24 1HG2 THR 24 9.448 1.859 3.256 192 2HG2 THR 24 2HG2 THR 24 8.905 1.191 1.730 193 3HG2 THR 24 3HG2 THR 24 10.150 0.367 2.652 194 H LYS 25 H LYS 25 5.985 -2.816 2.079 195 HA LYS 25 HA LYS 25 5.694 -4.044 4.756 196 1HB LYS 25 1HB LYS 25 3.482 -2.600 3.223 197 2HB LYS 25 2HB LYS 25 3.081 -3.898 4.321 198 1HG LYS 25 2HG LYS 25 4.624 -1.385 5.078 199 2HG LYS 25 1HG LYS 25 2.933 -1.676 5.431 200 1HD LYS 25 2HD LYS 25 5.326 -3.193 6.584 201 2HD LYS 25 1HD LYS 25 4.204 -2.175 7.443 202 1HE LYS 25 2HE LYS 25 3.529 -4.872 6.177 203 2HE LYS 25 1HE LYS 25 3.650 -4.513 7.890 204 1HZ LYS 25 1HZ LYS 25 1.556 -3.928 7.891 205 2HZ LYS 25 2HZ LYS 25 1.439 -4.234 6.222 206 3HZ LYS 25 3HZ LYS 25 1.865 -2.687 6.774 207 H HIS 26 H HIS 26 5.238 -4.072 1.363 208 HA HIS 26 HA HIS 26 4.705 -7.014 1.423 209 1HB HIS 26 1HB HIS 26 3.870 -4.948 -0.669 210 2HB HIS 26 2HB HIS 26 3.493 -6.659 -0.714 211 HD1 HIS 26 HD1 HIS 26 2.343 -7.296 1.846 212 HD2 HIS 26 HD2 HIS 26 1.681 -3.552 0.318 213 HE1 HIS 26 HE1 HIS 26 0.329 -6.437 2.969 214 H SER 27 H SER 27 5.933 -4.447 -0.548 215 HA SER 27 HA SER 27 7.936 -4.057 -1.662 216 1HB SER 27 2HB SER 27 8.819 -6.914 -0.846 217 2HB SER 27 1HB SER 27 9.830 -5.635 -1.507 218 HG SER 27 HG SER 27 9.993 -4.927 0.436 219 H LYS 28 H LYS 28 7.049 -7.412 -1.934 220 HA LYS 28 HA LYS 28 6.320 -7.093 -4.776 221 1HB LYS 28 1HB LYS 28 8.629 -7.790 -4.778 222 2HB LYS 28 2HB LYS 28 8.296 -9.181 -3.749 223 1HG LYS 28 2HG LYS 28 8.533 -9.830 -6.134 224 2HG LYS 28 1HG LYS 28 6.913 -10.165 -5.567 225 1HD LYS 28 2HD LYS 28 6.067 -8.097 -6.649 226 2HD LYS 28 1HD LYS 28 7.696 -7.631 -7.096 227 1HE LYS 28 2HE LYS 28 6.338 -10.188 -8.055 228 2HE LYS 28 1HE LYS 28 6.365 -8.690 -8.976 229 1HZ LYS 28 1HZ LYS 28 8.345 -9.216 -9.726 230 2HZ LYS 28 2HZ LYS 28 8.318 -10.665 -8.845 231 3HZ LYS 28 3HZ LYS 28 8.978 -9.264 -8.150 232 H GLU 29 H GLU 29 6.461 -9.131 -2.025 233 HA GLU 29 HA GLU 29 5.317 -11.096 -1.416 234 1HB GLU 29 1HB GLU 29 4.369 -9.123 -0.286 235 2HB GLU 29 2HB GLU 29 3.207 -8.910 -1.575 236 1HG GLU 29 2HG GLU 29 2.365 -11.316 -1.009 237 2HG GLU 29 1HG GLU 29 3.383 -11.202 0.418 238 H LYS 30 H LYS 30 2.937 -9.559 -3.474 239 HA LYS 30 HA LYS 30 2.533 -12.101 -5.011 240 1HB LYS 30 1HB LYS 30 0.335 -10.309 -3.871 241 2HB LYS 30 2HB LYS 30 0.047 -11.528 -5.106 242 1HG LYS 30 2HG LYS 30 1.282 -13.118 -3.313 243 2HG LYS 30 1HG LYS 30 0.781 -11.869 -2.195 244 1HD LYS 30 2HD LYS 30 -0.971 -13.531 -2.183 245 2HD LYS 30 1HD LYS 30 -1.597 -12.126 -3.023 246 1HE LYS 30 2HE LYS 30 -2.126 -14.277 -4.211 247 2HE LYS 30 1HE LYS 30 -1.182 -13.204 -5.223 248 1HZ LYS 30 1HZ LYS 30 0.558 -14.803 -3.709 249 2HZ LYS 30 2HZ LYS 30 0.359 -14.737 -5.392 250 3HZ LYS 30 3HZ LYS 30 -0.596 -15.801 -4.463 Start of MODEL 18 1 1H LYS 1 1H LYS 1 -13.040 2.222 -4.329 2 2H LYS 1 2H LYS 1 -14.499 2.907 -3.787 3 3H LYS 1 3H LYS 1 -13.067 3.166 -2.913 4 HA LYS 1 HA LYS 1 -12.576 4.025 -5.515 5 1HB LYS 1 2HB LYS 1 -15.160 4.185 -5.516 6 2HB LYS 1 1HB LYS 1 -15.025 5.292 -4.170 7 1HG LYS 1 2HG LYS 1 -13.695 6.868 -5.611 8 2HG LYS 1 1HG LYS 1 -13.819 5.740 -6.943 9 1HD LYS 1 2HD LYS 1 -15.538 7.434 -7.254 10 2HD LYS 1 1HD LYS 1 -16.339 5.941 -6.816 11 1HE LYS 1 2HE LYS 1 -16.589 6.705 -4.481 12 2HE LYS 1 1HE LYS 1 -15.673 8.164 -4.834 13 1HZ LYS 1 1HZ LYS 1 -17.759 7.937 -6.688 14 2HZ LYS 1 2HZ LYS 1 -17.521 9.118 -5.489 15 3HZ LYS 1 3HZ LYS 1 -18.398 7.710 -5.128 16 H THR 2 H THR 2 -11.184 3.600 -3.477 17 HA THR 2 HA THR 2 -10.618 6.210 -2.135 18 HB THR 2 HB THR 2 -10.061 3.522 -0.751 19 HG1 THR 2 HG1 THR 2 -12.124 3.193 -0.710 20 1HG2 THR 2 1HG2 THR 2 -10.636 4.851 1.263 21 2HG2 THR 2 2HG2 THR 2 -11.147 6.204 0.278 22 3HG2 THR 2 3HG2 THR 2 -9.447 5.794 0.391 23 H TYR 3 H TYR 3 -8.353 5.409 -0.894 24 HA TYR 3 HA TYR 3 -6.365 4.920 -3.080 25 1HB TYR 3 1HB TYR 3 -6.098 6.316 -0.366 26 2HB TYR 3 2HB TYR 3 -4.772 6.129 -1.509 27 HD1 TYR 3 HD1 TYR 3 -8.210 7.647 -1.213 28 HD2 TYR 3 HD2 TYR 3 -4.377 7.825 -3.062 29 HE1 TYR 3 HE1 TYR 3 -8.814 9.771 -2.267 30 HE2 TYR 3 HE2 TYR 3 -4.986 9.946 -4.118 31 HH TYR 3 HH TYR 3 -8.158 11.440 -3.570 32 H GLN 4 H GLN 4 -6.887 2.704 -2.798 33 HA GLN 4 HA GLN 4 -6.160 1.496 -0.173 34 1HB GLN 4 1HB GLN 4 -8.460 1.108 -1.106 35 2HB GLN 4 2HB GLN 4 -7.724 0.277 -2.476 36 1HG GLN 4 2HG GLN 4 -6.665 -1.323 -0.696 37 2HG GLN 4 1HG GLN 4 -7.787 -0.588 0.429 38 1HE2 GLN 4 2HE2 GLN 4 -7.366 -2.962 -1.878 39 2HE2 GLN 4 1HE2 GLN 4 -8.986 -3.436 -2.098 40 H CYS 5 H CYS 5 -5.119 -0.472 -0.167 41 HA CYS 5 HA CYS 5 -2.781 -0.640 -1.958 42 1HB CYS 5 1HB CYS 5 -2.468 -0.809 0.469 43 2HB CYS 5 2HB CYS 5 -3.631 -2.137 0.538 44 H GLN 6 H GLN 6 -2.135 -2.748 -2.812 45 HA GLN 6 HA GLN 6 -4.457 -4.461 -3.630 46 1HB GLN 6 1HB GLN 6 -2.034 -3.639 -5.277 47 2HB GLN 6 2HB GLN 6 -3.321 -4.689 -5.837 48 1HG GLN 6 2HG GLN 6 -4.968 -2.841 -5.587 49 2HG GLN 6 1HG GLN 6 -3.715 -1.781 -4.962 50 1HE2 GLN 6 2HE2 GLN 6 -5.366 -2.427 -7.755 51 2HE2 GLN 6 1HE2 GLN 6 -4.193 -1.944 -8.887 52 H TYR 7 H TYR 7 -2.796 -4.864 -1.408 53 HA TYR 7 HA TYR 7 -1.587 -7.507 -2.075 54 1HB TYR 7 1HB TYR 7 -0.362 -5.226 -0.512 55 2HB TYR 7 2HB TYR 7 0.177 -6.886 -0.269 56 HD1 TYR 7 HD1 TYR 7 1.039 -8.188 -2.245 57 HD2 TYR 7 HD2 TYR 7 0.414 -3.978 -2.446 58 HE1 TYR 7 HE1 TYR 7 2.470 -8.055 -4.223 59 HE2 TYR 7 HE2 TYR 7 1.854 -3.868 -4.427 60 HH TYR 7 HH TYR 7 3.412 -6.784 -5.729 61 H CYS 8 H CYS 8 -2.562 -5.324 0.504 62 HA CYS 8 HA CYS 8 -3.542 -7.679 2.074 63 1HB CYS 8 1HB CYS 8 -3.311 -6.286 4.057 64 2HB CYS 8 2HB CYS 8 -1.796 -6.439 3.212 65 H GLU 9 H GLU 9 -4.262 -4.250 1.815 66 HA GLU 9 HA GLU 9 -6.520 -3.642 0.759 67 1HB GLU 9 1HB GLU 9 -8.508 -4.318 1.965 68 2HB GLU 9 2HB GLU 9 -7.715 -5.781 1.558 69 1HG GLU 9 2HG GLU 9 -8.203 -4.489 4.275 70 2HG GLU 9 1HG GLU 9 -8.414 -6.142 3.789 71 H LEU 10 H LEU 10 -4.431 -2.443 2.190 72 HA LEU 10 HA LEU 10 -5.576 -1.176 4.591 73 1HB LEU 10 1HB LEU 10 -3.141 -1.602 4.551 74 2HB LEU 10 2HB LEU 10 -2.966 -0.672 3.066 75 HG LEU 10 HG LEU 10 -3.770 1.391 4.362 76 1HD1 LEU 10 1HD1 LEU 10 -4.946 0.179 6.223 77 2HD1 LEU 10 2HD1 LEU 10 -3.740 1.295 6.829 78 3HD1 LEU 10 3HD1 LEU 10 -3.399 -0.428 6.782 79 1HD2 LEU 10 1HD2 LEU 10 -1.416 1.028 3.926 80 2HD2 LEU 10 2HD2 LEU 10 -1.260 0.067 5.392 81 3HD2 LEU 10 3HD2 LEU 10 -1.652 1.777 5.492 82 H ARG 11 H ARG 11 -5.881 1.078 4.742 83 HA ARG 11 HA ARG 11 -6.635 2.428 2.177 84 1HB ARG 11 1HB ARG 11 -8.565 1.761 3.692 85 2HB ARG 11 2HB ARG 11 -7.894 2.826 4.912 86 1HG ARG 11 2HG ARG 11 -7.907 4.572 2.791 87 2HG ARG 11 1HG ARG 11 -9.165 3.481 2.256 88 1HD ARG 11 2HD ARG 11 -10.093 5.396 3.567 89 2HD ARG 11 1HD ARG 11 -10.434 3.855 4.346 90 HE ARG 11 HE ARG 11 -8.553 4.313 5.897 91 1HH1 ARG 11 2HH1 ARG 11 -7.071 6.333 4.430 92 2HH1 ARG 11 1HH1 ARG 11 -7.551 7.821 5.176 93 1HH2 ARG 11 1HH2 ARG 11 -10.384 6.369 6.658 94 2HH2 ARG 11 2HH2 ARG 11 -9.493 7.842 6.477 95 H SER 12 H SER 12 -5.386 4.052 1.792 96 HA SER 12 HA SER 12 -4.318 5.786 3.969 97 1HB SER 12 2HB SER 12 -2.768 4.636 1.571 98 2HB SER 12 1HB SER 12 -2.115 5.831 2.707 99 HG SER 12 HG SER 12 -2.368 3.180 3.004 100 H ALA 13 H ALA 13 -6.232 6.946 3.321 101 HA ALA 13 HA ALA 13 -6.518 8.072 0.662 102 1HB ALA 13 1HB ALA 13 -7.882 8.778 3.285 103 2HB ALA 13 2HB ALA 13 -8.468 7.620 2.101 104 3HB ALA 13 3HB ALA 13 -8.395 9.325 1.696 105 H ASP 14 H ASP 14 -4.271 8.775 0.744 106 HA ASP 14 HA ASP 14 -4.076 11.667 1.355 107 1HB ASP 14 1HB ASP 14 -2.896 10.624 3.202 108 2HB ASP 14 2HB ASP 14 -2.135 9.450 2.144 109 H SER 15 H SER 15 -2.273 9.001 0.095 110 HA SER 15 HA SER 15 -2.118 8.585 -2.376 111 1HB SER 15 2HB SER 15 -1.004 10.396 -3.761 112 2HB SER 15 1HB SER 15 -2.545 10.961 -3.132 113 HG SER 15 HG SER 15 0.061 11.642 -2.349 114 H SER 16 H SER 16 0.269 10.732 -0.792 115 HA SER 16 HA SER 16 2.579 9.322 -1.641 116 1HB SER 16 2HB SER 16 2.228 10.962 0.939 117 2HB SER 16 1HB SER 16 3.757 10.609 0.113 118 HG SER 16 HG SER 16 3.292 12.123 -1.241 119 H ASN 17 H ASN 17 0.913 9.228 1.425 120 HA ASN 17 HA ASN 17 2.211 7.300 2.873 121 1HB ASN 17 1HB ASN 17 0.237 8.586 3.659 122 2HB ASN 17 2HB ASN 17 -0.811 7.642 2.615 123 1HD2 ASN 17 1HD2 ASN 17 1.694 5.693 4.016 124 2HD2 ASN 17 2HD2 ASN 17 0.764 5.037 5.273 125 H LEU 18 H LEU 18 -0.384 6.590 0.525 126 HA LEU 18 HA LEU 18 -0.264 3.780 0.809 127 1HB LEU 18 1HB LEU 18 -2.120 5.025 -0.443 128 2HB LEU 18 2HB LEU 18 -0.958 5.465 -1.688 129 HG LEU 18 HG LEU 18 -0.663 3.084 -2.306 130 1HD1 LEU 18 1HD1 LEU 18 -2.211 1.380 -1.368 131 2HD1 LEU 18 2HD1 LEU 18 -2.884 2.571 -0.269 132 3HD1 LEU 18 3HD1 LEU 18 -1.215 2.045 -0.093 133 1HD2 LEU 18 1HD2 LEU 18 -2.385 4.457 -3.458 134 2HD2 LEU 18 2HD2 LEU 18 -3.578 3.972 -2.264 135 3HD2 LEU 18 3HD2 LEU 18 -2.884 2.778 -3.350 136 H LYS 19 H LYS 19 1.355 5.717 -1.687 137 HA LYS 19 HA LYS 19 2.701 3.723 -3.046 138 1HB LYS 19 1HB LYS 19 3.876 6.419 -2.145 139 2HB LYS 19 2HB LYS 19 4.602 5.406 -3.375 140 1HG LYS 19 2HG LYS 19 2.488 5.584 -4.723 141 2HG LYS 19 1HG LYS 19 1.847 6.697 -3.523 142 1HD LYS 19 2HD LYS 19 3.719 8.274 -3.957 143 2HD LYS 19 1HD LYS 19 4.424 7.150 -5.102 144 1HE LYS 19 2HE LYS 19 2.329 7.298 -6.493 145 2HE LYS 19 1HE LYS 19 1.708 8.508 -5.380 146 1HZ LYS 19 1HZ LYS 19 4.289 9.262 -6.141 147 2HZ LYS 19 2HZ LYS 19 2.814 10.035 -6.477 148 3HZ LYS 19 3HZ LYS 19 3.420 8.862 -7.546 149 H THR 20 H THR 20 4.060 5.358 -0.237 150 HA THR 20 HA THR 20 6.304 3.627 0.054 151 HB THR 20 HB THR 20 6.375 5.759 1.205 152 HG1 THR 20 HG1 THR 20 6.578 3.392 2.597 153 1HG2 THR 20 1HG2 THR 20 4.066 4.819 2.962 154 2HG2 THR 20 2HG2 THR 20 3.947 6.061 1.714 155 3HG2 THR 20 3HG2 THR 20 4.958 6.322 3.117 156 H HIS 21 H HIS 21 3.080 3.436 1.768 157 HA HIS 21 HA HIS 21 3.540 1.335 3.446 158 1HB HIS 21 1HB HIS 21 1.315 2.259 3.322 159 2HB HIS 21 2HB HIS 21 1.144 1.863 1.623 160 HD1 HIS 21 HD1 HIS 21 1.420 0.020 4.912 161 HD2 HIS 21 HD2 HIS 21 0.142 -0.610 1.081 162 HE1 HIS 21 HE1 HIS 21 0.353 -2.210 4.886 163 H ILE 22 H ILE 22 2.398 0.785 0.147 164 HA ILE 22 HA ILE 22 2.633 -1.914 -0.109 165 HB ILE 22 HB ILE 22 3.216 0.251 -2.182 166 1HG1 ILE 22 2HG1 ILE 22 0.691 -1.356 -1.518 167 2HG1 ILE 22 1HG1 ILE 22 0.958 0.300 -1.024 168 1HG2 ILE 22 1HG2 ILE 22 2.685 -1.527 -3.878 169 2HG2 ILE 22 2HG2 ILE 22 2.548 -2.704 -2.585 170 3HG2 ILE 22 3HG2 ILE 22 4.097 -1.973 -2.948 171 1HD1 ILE 22 1HD ILE 22 1.076 1.004 -3.401 172 2HD1 ILE 22 2HD ILE 22 -0.456 0.236 -3.018 173 3HD1 ILE 22 3HD ILE 22 0.762 -0.651 -3.909 174 H LYS 23 H LYS 23 5.249 0.209 -1.268 175 HA LYS 23 HA LYS 23 7.075 -1.907 -1.709 176 1HB LYS 23 1HB LYS 23 8.821 -0.090 -1.738 177 2HB LYS 23 2HB LYS 23 7.423 0.194 -2.745 178 1HG LYS 23 2HG LYS 23 6.465 1.669 -0.967 179 2HG LYS 23 1HG LYS 23 7.898 1.424 -0.001 180 1HD LYS 23 2HD LYS 23 8.132 3.537 -1.176 181 2HD LYS 23 1HD LYS 23 9.279 2.413 -1.873 182 1HE LYS 23 2HE LYS 23 7.693 1.988 -3.773 183 2HE LYS 23 1HE LYS 23 6.542 3.106 -3.052 184 1HZ LYS 23 1HZ LYS 23 8.688 3.662 -4.730 185 2HZ LYS 23 2HZ LYS 23 9.024 4.375 -3.228 186 3HZ LYS 23 3HZ LYS 23 7.580 4.749 -4.038 187 H THR 24 H THR 24 6.520 -0.166 1.345 188 HA THR 24 HA THR 24 8.735 -1.752 2.543 189 HB THR 24 HB THR 24 8.445 -0.026 4.497 190 HG1 THR 24 HG1 THR 24 6.686 1.071 4.307 191 1HG2 THR 24 1HG2 THR 24 9.448 1.859 3.256 192 2HG2 THR 24 2HG2 THR 24 8.905 1.191 1.730 193 3HG2 THR 24 3HG2 THR 24 10.150 0.367 2.652 194 H LYS 25 H LYS 25 5.985 -2.816 2.079 195 HA LYS 25 HA LYS 25 5.694 -4.044 4.756 196 1HB LYS 25 1HB LYS 25 3.482 -2.600 3.223 197 2HB LYS 25 2HB LYS 25 3.081 -3.898 4.321 198 1HG LYS 25 2HG LYS 25 4.624 -1.385 5.078 199 2HG LYS 25 1HG LYS 25 2.933 -1.676 5.431 200 1HD LYS 25 2HD LYS 25 5.326 -3.193 6.584 201 2HD LYS 25 1HD LYS 25 4.204 -2.175 7.443 202 1HE LYS 25 2HE LYS 25 3.529 -4.872 6.177 203 2HE LYS 25 1HE LYS 25 3.650 -4.513 7.890 204 1HZ LYS 25 1HZ LYS 25 1.556 -3.928 7.891 205 2HZ LYS 25 2HZ LYS 25 1.439 -4.234 6.222 206 3HZ LYS 25 3HZ LYS 25 1.865 -2.687 6.774 207 H HIS 26 H HIS 26 5.238 -4.072 1.363 208 HA HIS 26 HA HIS 26 4.705 -7.014 1.423 209 1HB HIS 26 1HB HIS 26 3.870 -4.948 -0.669 210 2HB HIS 26 2HB HIS 26 3.493 -6.659 -0.714 211 HD1 HIS 26 HD1 HIS 26 2.343 -7.296 1.846 212 HD2 HIS 26 HD2 HIS 26 1.681 -3.552 0.318 213 HE1 HIS 26 HE1 HIS 26 0.329 -6.437 2.969 214 H SER 27 H SER 27 5.933 -4.447 -0.548 215 HA SER 27 HA SER 27 7.936 -4.057 -1.662 216 1HB SER 27 2HB SER 27 8.819 -6.914 -0.846 217 2HB SER 27 1HB SER 27 9.830 -5.635 -1.507 218 HG SER 27 HG SER 27 9.993 -4.927 0.436 219 H LYS 28 H LYS 28 7.049 -7.412 -1.934 220 HA LYS 28 HA LYS 28 6.320 -7.093 -4.776 221 1HB LYS 28 1HB LYS 28 8.629 -7.790 -4.778 222 2HB LYS 28 2HB LYS 28 8.296 -9.181 -3.749 223 1HG LYS 28 2HG LYS 28 8.533 -9.830 -6.134 224 2HG LYS 28 1HG LYS 28 6.913 -10.165 -5.567 225 1HD LYS 28 2HD LYS 28 6.067 -8.097 -6.649 226 2HD LYS 28 1HD LYS 28 7.696 -7.631 -7.096 227 1HE LYS 28 2HE LYS 28 6.338 -10.188 -8.055 228 2HE LYS 28 1HE LYS 28 6.365 -8.690 -8.976 229 1HZ LYS 28 1HZ LYS 28 8.345 -9.216 -9.726 230 2HZ LYS 28 2HZ LYS 28 8.318 -10.665 -8.845 231 3HZ LYS 28 3HZ LYS 28 8.978 -9.264 -8.150 232 H GLU 29 H GLU 29 6.461 -9.131 -2.025 233 HA GLU 29 HA GLU 29 5.317 -11.096 -1.416 234 1HB GLU 29 1HB GLU 29 4.369 -9.123 -0.286 235 2HB GLU 29 2HB GLU 29 3.207 -8.910 -1.575 236 1HG GLU 29 2HG GLU 29 2.365 -11.316 -1.009 237 2HG GLU 29 1HG GLU 29 3.383 -11.202 0.418 238 H LYS 30 H LYS 30 2.937 -9.559 -3.474 239 HA LYS 30 HA LYS 30 2.533 -12.101 -5.011 240 1HB LYS 30 1HB LYS 30 0.335 -10.309 -3.871 241 2HB LYS 30 2HB LYS 30 0.047 -11.528 -5.106 242 1HG LYS 30 2HG LYS 30 1.282 -13.118 -3.313 243 2HG LYS 30 1HG LYS 30 0.781 -11.869 -2.195 244 1HD LYS 30 2HD LYS 30 -0.971 -13.531 -2.183 245 2HD LYS 30 1HD LYS 30 -1.597 -12.126 -3.023 246 1HE LYS 30 2HE LYS 30 -2.126 -14.277 -4.211 247 2HE LYS 30 1HE LYS 30 -1.182 -13.204 -5.223 248 1HZ LYS 30 1HZ LYS 30 0.558 -14.803 -3.709 249 2HZ LYS 30 2HZ LYS 30 0.359 -14.737 -5.392 250 3HZ LYS 30 3HZ LYS 30 -0.596 -15.801 -4.463 Start of MODEL 19 1 1H LYS 1 1H LYS 1 -13.335 5.243 -7.346 2 2H LYS 1 2H LYS 1 -12.294 4.661 -6.136 3 3H LYS 1 3H LYS 1 -11.905 4.440 -7.777 4 HA LYS 1 HA LYS 1 -10.781 6.342 -7.767 5 1HB LYS 1 2HB LYS 1 -12.066 8.492 -7.303 6 2HB LYS 1 1HB LYS 1 -12.928 7.448 -8.412 7 1HG LYS 1 2HG LYS 1 -14.408 6.639 -6.620 8 2HG LYS 1 1HG LYS 1 -13.504 7.506 -5.400 9 1HD LYS 1 2HD LYS 1 -14.110 9.665 -6.523 10 2HD LYS 1 1HD LYS 1 -15.077 8.767 -7.682 11 1HE LYS 1 2HE LYS 1 -16.486 7.885 -5.846 12 2HE LYS 1 1HE LYS 1 -15.498 8.724 -4.658 13 1HZ LYS 1 1HZ LYS 1 -17.677 9.690 -6.071 14 2HZ LYS 1 2HZ LYS 1 -16.320 10.561 -6.605 15 3HZ LYS 1 3HZ LYS 1 -16.701 10.513 -4.952 16 H THR 2 H THR 2 -10.313 4.672 -5.875 17 HA THR 2 HA THR 2 -9.994 6.255 -3.362 18 HB THR 2 HB THR 2 -10.217 3.207 -3.535 19 HG1 THR 2 HG1 THR 2 -12.421 4.479 -2.704 20 1HG2 THR 2 1HG2 THR 2 -9.450 4.257 -1.302 21 2HG2 THR 2 2HG2 THR 2 -11.012 3.471 -1.194 22 3HG2 THR 2 3HG2 THR 2 -10.919 5.220 -1.322 23 H TYR 3 H TYR 3 -8.265 5.557 -2.020 24 HA TYR 3 HA TYR 3 -5.764 4.800 -3.482 25 1HB TYR 3 1HB TYR 3 -6.232 6.792 -1.217 26 2HB TYR 3 2HB TYR 3 -4.624 6.219 -1.647 27 HD1 TYR 3 HD1 TYR 3 -7.643 7.733 -3.366 28 HD2 TYR 3 HD2 TYR 3 -3.394 7.524 -3.100 29 HE1 TYR 3 HE1 TYR 3 -7.444 9.453 -5.093 30 HE2 TYR 3 HE2 TYR 3 -3.202 9.247 -4.825 31 HH TYR 3 HH TYR 3 -6.077 10.638 -6.375 32 H GLN 4 H GLN 4 -6.547 2.706 -2.967 33 HA GLN 4 HA GLN 4 -5.958 1.859 -0.166 34 1HB GLN 4 1HB GLN 4 -8.437 1.831 -0.911 35 2HB GLN 4 2HB GLN 4 -7.992 0.560 -2.040 36 1HG GLN 4 2HG GLN 4 -7.411 0.320 0.922 37 2HG GLN 4 1HG GLN 4 -8.965 -0.149 0.265 38 1HE2 GLN 4 2HE2 GLN 4 -5.951 -1.295 1.069 39 2HE2 GLN 4 1HE2 GLN 4 -5.935 -2.699 0.116 40 H CYS 5 H CYS 5 -4.779 0.080 0.062 41 HA CYS 5 HA CYS 5 -2.807 -0.618 -1.854 42 1HB CYS 5 1HB CYS 5 -2.477 -0.690 0.565 43 2HB CYS 5 2HB CYS 5 -3.692 -1.961 0.709 44 H GLN 6 H GLN 6 -2.301 -2.810 -2.619 45 HA GLN 6 HA GLN 6 -4.728 -4.455 -3.267 46 1HB GLN 6 1HB GLN 6 -2.397 -3.685 -5.093 47 2HB GLN 6 2HB GLN 6 -3.602 -4.882 -5.517 48 1HG GLN 6 2HG GLN 6 -4.222 -1.957 -4.926 49 2HG GLN 6 1HG GLN 6 -4.106 -2.659 -6.531 50 1HE2 GLN 6 2HE2 GLN 6 -5.864 -3.965 -7.283 51 2HE2 GLN 6 1HE2 GLN 6 -7.314 -4.130 -6.413 52 H TYR 7 H TYR 7 -3.038 -4.792 -1.114 53 HA TYR 7 HA TYR 7 -1.918 -7.480 -1.711 54 1HB TYR 7 1HB TYR 7 -0.527 -5.232 -0.256 55 2HB TYR 7 2HB TYR 7 0.068 -6.889 -0.245 56 HD1 TYR 7 HD1 TYR 7 0.404 -8.002 -2.598 57 HD2 TYR 7 HD2 TYR 7 0.129 -3.786 -2.031 58 HE1 TYR 7 HE1 TYR 7 1.476 -7.641 -4.765 59 HE2 TYR 7 HE2 TYR 7 1.199 -3.433 -4.205 60 HH TYR 7 HH TYR 7 2.055 -4.362 -6.011 61 H CYS 8 H CYS 8 -2.703 -5.195 0.882 62 HA CYS 8 HA CYS 8 -3.423 -7.524 2.622 63 1HB CYS 8 1HB CYS 8 -3.109 -6.002 4.503 64 2HB CYS 8 2HB CYS 8 -1.669 -6.136 3.532 65 H GLU 9 H GLU 9 -4.421 -4.164 2.376 66 HA GLU 9 HA GLU 9 -6.845 -3.822 1.523 67 1HB GLU 9 1HB GLU 9 -8.586 -4.462 3.175 68 2HB GLU 9 2HB GLU 9 -7.822 -5.879 2.540 69 1HG GLU 9 2HG GLU 9 -6.328 -5.843 4.714 70 2HG GLU 9 1HG GLU 9 -7.384 -4.579 5.290 71 H LEU 10 H LEU 10 -4.726 -2.340 2.551 72 HA LEU 10 HA LEU 10 -5.856 -0.762 4.831 73 1HB LEU 10 1HB LEU 10 -3.508 -1.548 5.012 74 2HB LEU 10 2HB LEU 10 -3.100 -0.712 3.512 75 HG LEU 10 HG LEU 10 -4.196 0.807 5.927 76 1HD1 LEU 10 1HD1 LEU 10 -2.138 -0.465 6.615 77 2HD1 LEU 10 2HD1 LEU 10 -1.831 1.262 6.545 78 3HD1 LEU 10 3HD1 LEU 10 -1.275 0.224 5.248 79 1HD2 LEU 10 1HD2 LEU 10 -2.935 2.698 4.900 80 2HD2 LEU 10 2HD2 LEU 10 -4.078 2.100 3.737 81 3HD2 LEU 10 3HD2 LEU 10 -2.389 1.662 3.598 82 H ARG 11 H ARG 11 -6.754 1.197 4.433 83 HA ARG 11 HA ARG 11 -6.313 2.442 1.741 84 1HB ARG 11 1HB ARG 11 -8.624 3.026 1.588 85 2HB ARG 11 2HB ARG 11 -8.644 1.372 2.159 86 1HG ARG 11 2HG ARG 11 -8.966 2.139 4.492 87 2HG ARG 11 1HG ARG 11 -9.003 3.807 3.940 88 1HD ARG 11 2HD ARG 11 -10.925 3.067 2.347 89 2HD ARG 11 1HD ARG 11 -11.001 1.619 3.343 90 HE ARG 11 HE ARG 11 -11.433 3.100 5.305 91 1HH1 ARG 11 1HH2 ARG 11 -10.857 5.171 2.779 92 2HH1 ARG 11 2HH2 ARG 11 -12.315 6.088 2.937 93 1HH2 ARG 11 1HH1 ARG 11 -13.715 3.880 5.258 94 2HH2 ARG 11 2HH1 ARG 11 -13.960 5.347 4.372 95 H SER 12 H SER 12 -6.250 4.662 1.645 96 HA SER 12 HA SER 12 -6.051 6.111 4.252 97 1HB SER 12 2HB SER 12 -4.134 7.397 3.233 98 2HB SER 12 1HB SER 12 -3.794 5.677 3.445 99 HG SER 12 HG SER 12 -4.844 5.697 1.125 100 H ALA 13 H ALA 13 -6.158 6.685 0.809 101 HA ALA 13 HA ALA 13 -8.098 7.811 -0.275 102 1HB ALA 13 1HB ALA 13 -7.754 9.888 1.960 103 2HB ALA 13 2HB ALA 13 -9.103 8.763 1.829 104 3HB ALA 13 3HB ALA 13 -8.871 10.002 0.615 105 H ASP 14 H ASP 14 -5.044 8.664 0.917 106 HA ASP 14 HA ASP 14 -4.524 10.417 -1.442 107 1HB ASP 14 1HB ASP 14 -3.494 10.801 1.405 108 2HB ASP 14 2HB ASP 14 -3.059 11.806 0.032 109 H SER 15 H SER 15 -2.039 10.777 -1.489 110 HA SER 15 HA SER 15 -0.723 8.088 -1.509 111 1HB SER 15 2HB SER 15 -1.130 9.200 -3.768 112 2HB SER 15 1HB SER 15 -0.085 10.533 -3.248 113 HG SER 15 HG SER 15 1.550 9.309 -3.642 114 H SER 16 H SER 16 1.708 8.449 -1.533 115 HA SER 16 HA SER 16 3.731 9.427 -0.708 116 1HB SER 16 2HB SER 16 2.022 10.909 1.419 117 2HB SER 16 1HB SER 16 3.754 11.074 1.152 118 HG SER 16 HG SER 16 3.307 12.432 -0.340 119 H ASN 17 H ASN 17 1.137 8.767 1.544 120 HA ASN 17 HA ASN 17 2.814 7.218 3.369 121 1HB ASN 17 1HB ASN 17 0.643 6.867 4.595 122 2HB ASN 17 2HB ASN 17 0.887 8.566 4.214 123 1HD2 ASN 17 2HD2 ASN 17 -1.199 5.873 3.770 124 2HD2 ASN 17 1HD2 ASN 17 -2.263 6.573 2.656 125 H LEU 18 H LEU 18 0.095 6.516 1.200 126 HA LEU 18 HA LEU 18 0.160 3.702 1.520 127 1HB LEU 18 1HB LEU 18 -1.757 5.054 0.521 128 2HB LEU 18 2HB LEU 18 -0.761 5.368 -0.899 129 HG LEU 18 HG LEU 18 -0.696 2.885 -1.342 130 1HD1 LEU 18 1HD1 LEU 18 -1.128 2.073 0.997 131 2HD1 LEU 18 2HD1 LEU 18 -2.306 1.427 -0.124 132 3HD1 LEU 18 3HD1 LEU 18 -2.741 2.758 0.932 133 1HD2 LEU 18 1HD2 LEU 18 -3.470 4.109 -1.107 134 2HD2 LEU 18 2HD2 LEU 18 -3.056 2.733 -2.119 135 3HD2 LEU 18 3HD2 LEU 18 -2.377 4.314 -2.465 136 H LYS 19 H LYS 19 1.749 5.798 -0.814 137 HA LYS 19 HA LYS 19 2.898 3.850 -2.498 138 1HB LYS 19 1HB LYS 19 4.082 6.496 -1.494 139 2HB LYS 19 2HB LYS 19 4.744 5.596 -2.837 140 1HG LYS 19 2HG LYS 19 1.858 6.592 -2.688 141 2HG LYS 19 1HG LYS 19 3.137 7.509 -3.444 142 1HD LYS 19 2HD LYS 19 2.758 4.669 -4.416 143 2HD LYS 19 1HD LYS 19 1.499 5.817 -4.821 144 1HE LYS 19 2HE LYS 19 3.154 5.747 -6.612 145 2HE LYS 19 1HE LYS 19 3.234 7.315 -5.834 146 1HZ LYS 19 1HZ LYS 19 5.347 6.969 -5.405 147 2HZ LYS 19 2HZ LYS 19 5.269 5.474 -6.206 148 3HZ LYS 19 3HZ LYS 19 4.995 5.552 -4.536 149 H THR 20 H THR 20 4.397 5.403 0.308 150 HA THR 20 HA THR 20 6.652 3.828 0.647 151 HB THR 20 HB THR 20 4.859 5.110 2.795 152 HG1 THR 20 HG1 THR 20 5.602 6.676 1.587 153 1HG2 THR 20 1HG2 THR 20 7.850 4.396 2.869 154 2HG2 THR 20 2HG2 THR 20 6.633 3.495 3.759 155 3HG2 THR 20 3HG2 THR 20 6.937 5.179 4.148 156 H HIS 21 H HIS 21 3.520 3.324 2.274 157 HA HIS 21 HA HIS 21 3.886 1.015 3.661 158 1HB HIS 21 1HB HIS 21 1.756 2.179 3.683 159 2HB HIS 21 2HB HIS 21 1.499 1.924 1.975 160 HD1 HIS 21 HD1 HIS 21 1.471 -0.028 5.156 161 HD2 HIS 21 HD2 HIS 21 0.424 -0.483 1.236 162 HE1 HIS 21 HE1 HIS 21 0.206 -2.153 5.013 163 H ILE 22 H ILE 22 2.477 0.818 0.417 164 HA ILE 22 HA ILE 22 2.781 -1.875 -0.077 165 HB ILE 22 HB ILE 22 2.995 0.448 -2.058 166 1HG1 ILE 22 2HG1 ILE 22 0.573 -1.246 -1.278 167 2HG1 ILE 22 1HG1 ILE 22 0.885 0.363 -0.662 168 1HG2 ILE 22 1HG2 ILE 22 3.851 -1.669 -3.062 169 2HG2 ILE 22 2HG2 ILE 22 2.322 -1.247 -3.791 170 3HG2 ILE 22 3HG2 ILE 22 2.391 -2.501 -2.563 171 1HD1 ILE 22 1HD ILE 22 0.441 -0.305 -3.604 172 2HD1 ILE 22 2HD ILE 22 0.771 1.297 -2.963 173 3HD1 ILE 22 3HD ILE 22 -0.712 0.468 -2.537 174 H LYS 23 H LYS 23 4.965 0.591 -1.311 175 HA LYS 23 HA LYS 23 6.925 -0.824 -2.464 176 1HB LYS 23 1HB LYS 23 6.812 1.657 -2.302 177 2HB LYS 23 2HB LYS 23 7.377 1.582 -0.647 178 1HG LYS 23 2HG LYS 23 9.261 2.110 -2.140 179 2HG LYS 23 1HG LYS 23 9.524 0.531 -1.430 180 1HD LYS 23 2HD LYS 23 8.657 -0.549 -3.520 181 2HD LYS 23 1HD LYS 23 8.361 1.033 -4.217 182 1HE LYS 23 2HE LYS 23 10.808 1.513 -4.071 183 2HE LYS 23 1HE LYS 23 11.072 -0.083 -3.376 184 1HZ LYS 23 1HZ LYS 23 9.551 -0.367 -5.708 185 2HZ LYS 23 2HZ LYS 23 11.123 -0.922 -5.396 186 3HZ LYS 23 3HZ LYS 23 10.884 0.620 -6.064 187 H THR 24 H THR 24 7.109 -0.124 1.051 188 HA THR 24 HA THR 24 9.273 -2.169 1.142 189 HB THR 24 HB THR 24 9.751 0.219 1.925 190 HG1 THR 24 HG1 THR 24 10.463 -2.120 2.821 191 1HG2 THR 24 1HG2 THR 24 8.142 -0.702 4.383 192 2HG2 THR 24 2HG2 THR 24 7.601 0.550 3.277 193 3HG2 THR 24 3HG2 THR 24 9.053 0.785 4.233 194 H LYS 25 H LYS 25 6.089 -2.397 1.763 195 HA LYS 25 HA LYS 25 6.505 -4.218 4.112 196 1HB LYS 25 1HB LYS 25 4.001 -2.747 3.207 197 2HB LYS 25 2HB LYS 25 4.034 -3.961 4.475 198 1HG LYS 25 2HG LYS 25 5.698 -2.613 5.736 199 2HG LYS 25 1HG LYS 25 5.698 -1.396 4.477 200 1HD LYS 25 2HD LYS 25 4.277 -0.672 6.334 201 2HD LYS 25 1HD LYS 25 3.305 -0.945 4.909 202 1HE LYS 25 2HE LYS 25 2.588 -3.162 5.798 203 2HE LYS 25 1HE LYS 25 3.656 -2.962 7.182 204 1HZ LYS 25 1HZ LYS 25 1.033 -2.107 6.872 205 2HZ LYS 25 2HZ LYS 25 1.996 -0.713 6.984 206 3HZ LYS 25 3HZ LYS 25 2.060 -1.894 8.205 207 H HIS 26 H HIS 26 5.367 -4.015 0.833 208 HA HIS 26 HA HIS 26 4.538 -6.884 0.951 209 1HB HIS 26 1HB HIS 26 3.613 -4.648 -0.876 210 2HB HIS 26 2HB HIS 26 3.128 -6.328 -1.037 211 HD1 HIS 26 HD1 HIS 26 2.485 -7.041 1.804 212 HD2 HIS 26 HD2 HIS 26 1.413 -3.416 0.237 213 HE1 HIS 26 HE1 HIS 26 0.593 -6.230 3.168 214 H SER 27 H SER 27 6.214 -4.483 -0.976 215 HA SER 27 HA SER 27 7.217 -6.577 -2.821 216 1HB SER 27 2HB SER 27 6.443 -4.425 -3.778 217 2HB SER 27 1HB SER 27 7.664 -3.553 -2.841 218 HG SER 27 HG SER 27 9.036 -4.108 -4.303 219 H LYS 28 H LYS 28 8.721 -3.995 -0.884 220 HA LYS 28 HA LYS 28 11.205 -5.632 -0.659 221 1HB LYS 28 1HB LYS 28 11.291 -3.362 -1.808 222 2HB LYS 28 2HB LYS 28 10.818 -2.662 -0.264 223 1HG LYS 28 2HG LYS 28 12.883 -3.697 0.771 224 2HG LYS 28 1HG LYS 28 13.324 -4.302 -0.807 225 1HD LYS 28 2HD LYS 28 14.601 -2.315 -0.583 226 2HD LYS 28 1HD LYS 28 13.263 -1.827 -1.596 227 1HE LYS 28 2HE LYS 28 13.307 -1.429 1.427 228 2HE LYS 28 1HE LYS 28 13.822 -0.205 0.282 229 1HZ LYS 28 1HZ LYS 28 11.298 -1.058 -0.514 230 2HZ LYS 28 2HZ LYS 28 11.757 0.442 0.115 231 3HZ LYS 28 3HZ LYS 28 11.256 -0.792 1.171 232 H GLU 29 H GLU 29 9.881 -6.748 1.014 233 HA GLU 29 HA GLU 29 8.982 -5.668 3.438 234 1HB GLU 29 1HB GLU 29 8.654 -8.033 2.690 235 2HB GLU 29 2HB GLU 29 10.340 -8.370 3.027 236 1HG GLU 29 2HG GLU 29 9.970 -7.755 5.444 237 2HG GLU 29 1HG GLU 29 8.285 -7.425 5.089 238 H LYS 30 H LYS 30 10.321 -4.053 4.088 239 HA LYS 30 HA LYS 30 12.410 -3.023 4.705 240 1HB LYS 30 1HB LYS 30 11.359 -4.700 7.015 241 2HB LYS 30 2HB LYS 30 12.453 -3.332 7.191 242 1HG LYS 30 2HG LYS 30 10.795 -1.811 6.230 243 2HG LYS 30 1HG LYS 30 9.716 -3.149 5.879 244 1HD LYS 30 2HD LYS 30 9.507 -3.653 8.286 245 2HD LYS 30 1HD LYS 30 10.637 -2.370 8.682 246 1HE LYS 30 2HE LYS 30 8.282 -1.604 8.977 247 2HE LYS 30 1HE LYS 30 9.062 -0.691 7.694 248 1HZ LYS 30 1HZ LYS 30 7.909 -2.996 6.590 249 2HZ LYS 30 2HZ LYS 30 7.512 -1.370 6.310 250 3HZ LYS 30 3HZ LYS 30 6.751 -2.229 7.561 Start of MODEL 20 1 1H LYS 1 1H LYS 1 -10.325 12.349 -0.947 2 2H LYS 1 2H LYS 1 -11.978 12.567 -1.264 3 3H LYS 1 3H LYS 1 -10.893 12.319 -2.546 4 HA LYS 1 HA LYS 1 -12.334 10.419 -1.084 5 1HB LYS 1 2HB LYS 1 -10.118 10.041 -3.128 6 2HB LYS 1 1HB LYS 1 -11.301 8.823 -2.700 7 1HG LYS 1 2HG LYS 1 -13.110 10.392 -3.554 8 2HG LYS 1 1HG LYS 1 -11.835 11.435 -4.159 9 1HD LYS 1 2HD LYS 1 -12.239 8.507 -4.936 10 2HD LYS 1 1HD LYS 1 -12.653 9.884 -5.930 11 1HE LYS 1 2HE LYS 1 -10.268 10.551 -6.060 12 2HE LYS 1 1HE LYS 1 -9.814 9.198 -5.031 13 1HZ LYS 1 1HZ LYS 1 -10.182 9.207 -7.778 14 2HZ LYS 1 2HZ LYS 1 -11.391 8.219 -7.104 15 3HZ LYS 1 3HZ LYS 1 -9.756 7.908 -6.769 16 H THR 2 H THR 2 -11.251 8.237 -0.773 17 HA THR 2 HA THR 2 -8.863 8.488 1.019 18 HB THR 2 HB THR 2 -11.082 6.367 1.261 19 HG1 THR 2 HG1 THR 2 -12.186 7.950 2.101 20 1HG2 THR 2 1HG2 THR 2 -8.846 5.979 2.494 21 2HG2 THR 2 2HG2 THR 2 -10.212 6.188 3.570 22 3HG2 THR 2 3HG2 THR 2 -9.095 7.514 3.310 23 H TYR 3 H TYR 3 -7.658 6.342 0.991 24 HA TYR 3 HA TYR 3 -7.887 5.035 -1.701 25 1HB TYR 3 1HB TYR 3 -5.551 6.317 -0.365 26 2HB TYR 3 2HB TYR 3 -5.201 4.750 -1.060 27 HD1 TYR 3 HD1 TYR 3 -7.270 7.760 -2.063 28 HD2 TYR 3 HD2 TYR 3 -4.415 4.835 -3.261 29 HE1 TYR 3 HE1 TYR 3 -7.205 8.741 -4.290 30 HE2 TYR 3 HE2 TYR 3 -4.361 5.823 -5.499 31 HH TYR 3 HH TYR 3 -6.480 8.518 -6.381 32 H GLN 4 H GLN 4 -6.983 3.035 -1.926 33 HA GLN 4 HA GLN 4 -7.191 1.259 0.469 34 1HB GLN 4 1HB GLN 4 -9.114 1.240 -1.289 35 2HB GLN 4 2HB GLN 4 -7.943 0.581 -2.424 36 1HG GLN 4 2HG GLN 4 -9.300 -1.203 -1.430 37 2HG GLN 4 1HG GLN 4 -7.635 -1.404 -0.938 38 1HE2 GLN 4 2HE2 GLN 4 -7.337 -1.645 1.276 39 2HE2 GLN 4 1HE2 GLN 4 -8.451 -1.177 2.467 40 H CYS 5 H CYS 5 -6.047 -0.969 -0.302 41 HA CYS 5 HA CYS 5 -3.366 -0.167 -1.358 42 1HB CYS 5 1HB CYS 5 -3.392 -1.034 0.912 43 2HB CYS 5 2HB CYS 5 -4.225 -2.500 0.389 44 H GLN 6 H GLN 6 -2.221 -1.978 -2.521 45 HA GLN 6 HA GLN 6 -4.122 -3.370 -4.380 46 1HB GLN 6 1HB GLN 6 -2.548 -1.365 -5.165 47 2HB GLN 6 2HB GLN 6 -1.282 -2.567 -5.104 48 1HG GLN 6 2HG GLN 6 -2.051 -2.596 -7.369 49 2HG GLN 6 1HG GLN 6 -2.785 -4.017 -6.651 50 1HE2 GLN 6 2HE2 GLN 6 -3.451 -1.220 -8.425 51 2HE2 GLN 6 1HE2 GLN 6 -5.134 -1.179 -8.217 52 H TYR 7 H TYR 7 -2.898 -4.215 -1.860 53 HA TYR 7 HA TYR 7 -1.818 -6.817 -2.779 54 1HB TYR 7 1HB TYR 7 -0.520 -4.900 -0.839 55 2HB TYR 7 2HB TYR 7 -0.126 -6.619 -0.828 56 HD1 TYR 7 HD1 TYR 7 0.557 -7.655 -3.128 57 HD2 TYR 7 HD2 TYR 7 0.668 -3.473 -2.332 58 HE1 TYR 7 HE1 TYR 7 2.112 -7.342 -4.988 59 HE2 TYR 7 HE2 TYR 7 2.224 -3.168 -4.201 60 HH TYR 7 HH TYR 7 3.193 -5.890 -6.255 61 H CYS 8 H CYS 8 -2.797 -4.964 0.179 62 HA CYS 8 HA CYS 8 -4.214 -7.395 1.097 63 1HB CYS 8 1HB CYS 8 -3.680 -6.598 3.364 64 2HB CYS 8 2HB CYS 8 -2.211 -6.781 2.454 65 H GLU 9 H GLU 9 -4.871 -5.029 3.046 66 HA GLU 9 HA GLU 9 -7.056 -3.725 1.489 67 1HB GLU 9 1HB GLU 9 -8.587 -4.119 3.526 68 2HB GLU 9 2HB GLU 9 -8.218 -5.540 2.586 69 1HG GLU 9 2HG GLU 9 -8.056 -5.986 5.028 70 2HG GLU 9 1HG GLU 9 -6.522 -6.257 4.232 71 H LEU 10 H LEU 10 -4.405 -2.909 2.594 72 HA LEU 10 HA LEU 10 -4.923 -1.178 4.850 73 1HB LEU 10 1HB LEU 10 -2.668 -1.925 4.445 74 2HB LEU 10 2HB LEU 10 -2.675 -1.342 2.786 75 HG LEU 10 HG LEU 10 -1.321 -0.082 4.390 76 1HD1 LEU 10 1HD1 LEU 10 -1.782 2.186 3.620 77 2HD1 LEU 10 2HD1 LEU 10 -3.215 1.603 2.806 78 3HD1 LEU 10 3HD1 LEU 10 -1.668 0.966 2.371 79 1HD2 LEU 10 1HD2 LEU 10 -3.681 0.759 5.937 80 2HD2 LEU 10 2HD2 LEU 10 -2.126 1.559 5.933 81 3HD2 LEU 10 3HD2 LEU 10 -2.261 -0.122 6.395 82 H ARG 11 H ARG 11 -4.671 1.072 4.714 83 HA ARG 11 HA ARG 11 -5.865 2.393 2.329 84 1HB ARG 11 1HB ARG 11 -7.302 3.755 3.928 85 2HB ARG 11 2HB ARG 11 -7.759 2.083 3.792 86 1HG ARG 11 2HG ARG 11 -6.006 3.110 6.067 87 2HG ARG 11 1HG ARG 11 -7.749 3.095 6.166 88 1HD ARG 11 2HD ARG 11 -5.893 0.676 6.062 89 2HD ARG 11 1HD ARG 11 -7.065 1.113 7.277 90 HE ARG 11 HE ARG 11 -7.742 0.022 4.591 91 1HH1 ARG 11 1HH2 ARG 11 -9.614 1.910 6.219 92 2HH1 ARG 11 2HH2 ARG 11 -10.710 0.743 6.881 93 1HH2 ARG 11 2HH1 ARG 11 -8.623 -1.961 6.112 94 2HH2 ARG 11 1HH1 ARG 11 -10.136 -1.493 6.808 95 H SER 12 H SER 12 -5.264 4.500 2.042 96 HA SER 12 HA SER 12 -3.052 5.501 3.787 97 1HB SER 12 2HB SER 12 -3.191 5.431 0.765 98 2HB SER 12 1HB SER 12 -1.914 6.260 1.668 99 HG SER 12 HG SER 12 -1.114 4.392 2.181 100 H ALA 13 H ALA 13 -5.654 6.363 1.729 101 HA ALA 13 HA ALA 13 -7.156 8.226 2.236 102 1HB ALA 13 1HB ALA 13 -6.228 10.482 2.734 103 2HB ALA 13 2HB ALA 13 -4.585 9.887 2.628 104 3HB ALA 13 3HB ALA 13 -5.628 9.362 3.944 105 H ASP 14 H ASP 14 -3.994 8.717 0.824 106 HA ASP 14 HA ASP 14 -5.145 9.121 -1.891 107 1HB ASP 14 1HB ASP 14 -4.588 11.363 -0.767 108 2HB ASP 14 2HB ASP 14 -2.917 10.834 -0.689 109 H SER 15 H SER 15 -2.846 9.306 -3.332 110 HA SER 15 HA SER 15 -1.427 6.750 -2.708 111 1HB SER 15 2HB SER 15 -2.492 6.879 -4.979 112 2HB SER 15 1HB SER 15 -1.591 8.359 -5.329 113 HG SER 15 HG SER 15 0.133 6.580 -4.397 114 H SER 16 H SER 16 -0.872 8.660 -1.114 115 HA SER 16 HA SER 16 1.804 9.760 -1.862 116 1HB SER 16 2HB SER 16 0.021 11.559 -1.536 117 2HB SER 16 1HB SER 16 -0.188 10.982 0.130 118 HG SER 16 HG SER 16 1.785 12.480 -0.927 119 H ASN 17 H ASN 17 -0.319 8.339 0.535 120 HA ASN 17 HA ASN 17 2.034 7.656 2.263 121 1HB ASN 17 1HB ASN 17 -0.919 7.439 3.012 122 2HB ASN 17 2HB ASN 17 0.470 7.405 4.087 123 1HD2 ASN 17 2HD2 ASN 17 -1.983 9.339 3.452 124 2HD2 ASN 17 1HD2 ASN 17 -1.253 10.873 3.541 125 H LEU 18 H LEU 18 0.200 6.417 -0.166 126 HA LEU 18 HA LEU 18 -0.018 3.669 0.858 127 1HB LEU 18 1HB LEU 18 -1.772 4.602 -0.714 128 2HB LEU 18 2HB LEU 18 -0.525 4.837 -1.931 129 HG LEU 18 HG LEU 18 -0.135 2.399 -2.052 130 1HD1 LEU 18 1HD1 LEU 18 -0.705 1.782 0.306 131 2HD1 LEU 18 2HD1 LEU 18 -1.604 0.817 -0.835 132 3HD1 LEU 18 3HD1 LEU 18 -2.395 2.148 -0.006 133 1HD2 LEU 18 1HD2 LEU 18 -2.320 1.773 -3.056 134 2HD2 LEU 18 2HD2 LEU 18 -1.869 3.408 -3.504 135 3HD2 LEU 18 3HD2 LEU 18 -3.078 3.146 -2.260 136 H LYS 19 H LYS 19 1.744 5.359 -1.731 137 HA LYS 19 HA LYS 19 3.352 3.333 -2.697 138 1HB LYS 19 1HB LYS 19 5.062 5.111 -3.157 139 2HB LYS 19 2HB LYS 19 3.443 5.611 -3.584 140 1HG LYS 19 2HG LYS 19 3.307 6.865 -1.376 141 2HG LYS 19 1HG LYS 19 4.999 6.456 -1.105 142 1HD LYS 19 2HD LYS 19 5.599 7.565 -3.281 143 2HD LYS 19 1HD LYS 19 3.920 8.032 -3.479 144 1HE LYS 19 2HE LYS 19 4.039 9.381 -1.394 145 2HE LYS 19 1HE LYS 19 5.717 8.908 -1.182 146 1HZ LYS 19 1HZ LYS 19 5.375 9.892 -3.773 147 2HZ LYS 19 2HZ LYS 19 6.282 10.552 -2.498 148 3HZ LYS 19 3HZ LYS 19 4.647 10.980 -2.693 149 H THR 20 H THR 20 3.966 5.245 0.218 150 HA THR 20 HA THR 20 6.380 3.950 1.043 151 HB THR 20 HB THR 20 5.717 4.900 3.371 152 HG1 THR 20 HG1 THR 20 3.656 5.166 3.591 153 1HG2 THR 20 1HG2 THR 20 5.609 7.275 2.693 154 2HG2 THR 20 2HG2 THR 20 5.099 6.838 1.072 155 3HG2 THR 20 3HG2 THR 20 6.734 6.476 1.606 156 H HIS 21 H HIS 21 3.065 3.386 2.293 157 HA HIS 21 HA HIS 21 3.500 1.191 3.894 158 1HB HIS 21 1HB HIS 21 1.242 2.023 3.718 159 2HB HIS 21 2HB HIS 21 1.158 1.782 1.989 160 HD1 HIS 21 HD1 HIS 21 1.547 -0.456 5.020 161 HD2 HIS 21 HD2 HIS 21 -0.038 -0.522 1.255 162 HE1 HIS 21 HE1 HIS 21 0.415 -2.640 4.780 163 H ILE 22 H ILE 22 2.915 1.038 0.410 164 HA ILE 22 HA ILE 22 3.253 -1.720 -0.021 165 HB ILE 22 HB ILE 22 3.996 0.590 -1.887 166 1HG1 ILE 22 2HG1 ILE 22 1.424 -1.049 -1.580 167 2HG1 ILE 22 1HG1 ILE 22 1.611 0.608 -1.062 168 1HG2 ILE 22 1HG2 ILE 22 3.721 -1.117 -3.706 169 2HG2 ILE 22 2HG2 ILE 22 3.419 -2.350 -2.493 170 3HG2 ILE 22 3HG2 ILE 22 5.001 -1.591 -2.618 171 1HD1 ILE 22 1HD ILE 22 1.772 -0.341 -3.955 172 2HD1 ILE 22 2HD ILE 22 2.016 1.310 -3.421 173 3HD1 ILE 22 3HD ILE 22 0.451 0.539 -3.217 174 H LYS 23 H LYS 23 5.816 0.739 -0.494 175 HA LYS 23 HA LYS 23 7.977 -0.893 -1.021 176 1HB LYS 23 1HB LYS 23 7.917 1.605 0.683 177 2HB LYS 23 2HB LYS 23 9.409 0.849 0.162 178 1HG LYS 23 2HG LYS 23 8.606 1.081 -2.243 179 2HG LYS 23 1HG LYS 23 7.252 2.015 -1.643 180 1HD LYS 23 2HD LYS 23 10.182 2.721 -1.177 181 2HD LYS 23 1HD LYS 23 9.175 3.441 -2.415 182 1HE LYS 23 2HE LYS 23 7.660 4.350 -0.676 183 2HE LYS 23 1HE LYS 23 8.649 3.621 0.585 184 1HZ LYS 23 1HZ LYS 23 9.003 6.065 -0.684 185 2HZ LYS 23 2HZ LYS 23 10.323 5.081 -1.101 186 3HZ LYS 23 3HZ LYS 23 9.950 5.358 0.533 187 H THR 24 H THR 24 6.726 -0.222 2.182 188 HA THR 24 HA THR 24 8.814 -1.913 3.399 189 HB THR 24 HB THR 24 6.609 -0.279 4.769 190 HG1 THR 24 HG1 THR 24 8.917 0.292 3.478 191 1HG2 THR 24 1HG2 THR 24 7.745 -2.045 6.269 192 2HG2 THR 24 2HG2 THR 24 8.138 -0.402 6.732 193 3HG2 THR 24 3HG2 THR 24 9.297 -1.351 5.815 194 H LYS 25 H LYS 25 5.359 -2.167 3.163 195 HA LYS 25 HA LYS 25 5.423 -4.732 4.641 196 1HB LYS 25 1HB LYS 25 3.167 -2.903 3.781 197 2HB LYS 25 2HB LYS 25 2.870 -4.462 4.535 198 1HG LYS 25 2HG LYS 25 4.557 -2.274 5.818 199 2HG LYS 25 1HG LYS 25 2.843 -2.480 6.111 200 1HD LYS 25 2HD LYS 25 3.246 -4.799 6.929 201 2HD LYS 25 1HD LYS 25 4.968 -4.613 6.666 202 1HE LYS 25 2HE LYS 25 5.027 -2.750 8.307 203 2HE LYS 25 1HE LYS 25 3.300 -2.926 8.574 204 1HZ LYS 25 1HZ LYS 25 4.498 -5.435 8.845 205 2HZ LYS 25 2HZ LYS 25 3.724 -4.500 10.033 206 3HZ LYS 25 3HZ LYS 25 5.392 -4.326 9.768 207 H HIS 26 H HIS 26 5.511 -3.876 1.376 208 HA HIS 26 HA HIS 26 4.446 -6.581 0.693 209 1HB HIS 26 1HB HIS 26 3.938 -3.975 -0.749 210 2HB HIS 26 2HB HIS 26 3.580 -5.541 -1.453 211 HD1 HIS 26 HD1 HIS 26 2.331 -7.018 0.791 212 HD2 HIS 26 HD2 HIS 26 1.558 -3.042 0.278 213 HE1 HIS 26 HE1 HIS 26 0.200 -6.575 1.963 214 H SER 27 H SER 27 6.450 -4.007 -0.565 215 HA SER 27 HA SER 27 7.732 -4.518 -2.716 216 1HB SER 27 2HB SER 27 10.040 -4.256 -1.552 217 2HB SER 27 1HB SER 27 8.827 -3.047 -1.140 218 HG SER 27 HG SER 27 8.451 -5.146 0.452 219 H LYS 28 H LYS 28 8.840 -6.447 -0.077 220 HA LYS 28 HA LYS 28 9.083 -8.880 -1.787 221 1HB LYS 28 1HB LYS 28 11.298 -7.335 -0.765 222 2HB LYS 28 2HB LYS 28 11.219 -8.780 0.229 223 1HG LYS 28 2HG LYS 28 12.678 -9.240 -1.643 224 2HG LYS 28 1HG LYS 28 11.211 -10.170 -1.877 225 1HD LYS 28 2HD LYS 28 10.346 -8.481 -3.469 226 2HD LYS 28 1HD LYS 28 11.743 -7.458 -3.176 227 1HE LYS 28 2HE LYS 28 13.214 -9.258 -4.102 228 2HE LYS 28 1HE LYS 28 11.789 -10.249 -4.400 229 1HZ LYS 28 1HZ LYS 28 11.331 -7.729 -5.497 230 2HZ LYS 28 2HZ LYS 28 11.515 -9.213 -6.298 231 3HZ LYS 28 3HZ LYS 28 12.873 -8.238 -5.996 232 H GLU 29 H GLU 29 9.230 -10.836 -0.458 233 HA GLU 29 HA GLU 29 7.920 -10.546 2.221 234 1HB GLU 29 1HB GLU 29 7.299 -12.725 0.150 235 2HB GLU 29 2HB GLU 29 6.441 -12.443 1.650 236 1HG GLU 29 2HG GLU 29 6.477 -10.554 -0.751 237 2HG GLU 29 1HG GLU 29 5.156 -11.602 -0.300 238 H LYS 30 H LYS 30 10.376 -10.530 2.273 239 HA LYS 30 HA LYS 30 11.362 -13.297 2.846 240 1HB LYS 30 1HB LYS 30 12.982 -10.879 1.906 241 2HB LYS 30 2HB LYS 30 13.624 -12.493 2.186 242 1HG LYS 30 2HG LYS 30 11.499 -11.813 0.100 243 2HG LYS 30 1HG LYS 30 13.201 -11.994 -0.242 244 1HD LYS 30 2HD LYS 30 13.157 -14.349 0.474 245 2HD LYS 30 1HD LYS 30 11.482 -14.219 0.974 246 1HE LYS 30 2HE LYS 30 11.600 -15.268 -1.235 247 2HE LYS 30 1HE LYS 30 10.828 -13.695 -1.377 248 1HZ LYS 30 1HZ LYS 30 13.593 -13.369 -1.665 249 2HZ LYS 30 2HZ LYS 30 12.366 -13.103 -2.811 250 3HZ LYS 30 3HZ LYS 30 13.095 -14.634 -2.684 Start of MODEL 21 1 1H LYS 1 1H LYS 1 -12.624 4.550 0.700 2 2H LYS 1 2H LYS 1 -13.529 3.439 -0.212 3 3H LYS 1 3H LYS 1 -14.297 4.414 0.942 4 HA LYS 1 HA LYS 1 -13.858 4.921 -1.770 5 1HB LYS 1 2HB LYS 1 -15.312 6.900 -1.230 6 2HB LYS 1 1HB LYS 1 -15.923 5.427 -0.512 7 1HG LYS 1 2HG LYS 1 -14.710 6.118 1.668 8 2HG LYS 1 1HG LYS 1 -14.428 7.675 0.907 9 1HD LYS 1 2HD LYS 1 -16.908 7.928 0.564 10 2HD LYS 1 1HD LYS 1 -17.156 6.399 1.379 11 1HE LYS 1 2HE LYS 1 -16.100 7.328 3.449 12 2HE LYS 1 1HE LYS 1 -15.910 8.876 2.639 13 1HZ LYS 1 1HZ LYS 1 -18.558 8.028 2.336 14 2HZ LYS 1 2HZ LYS 1 -17.966 9.382 3.175 15 3HZ LYS 1 3HZ LYS 1 -18.139 7.894 3.975 16 H THR 2 H THR 2 -11.395 4.833 -0.678 17 HA THR 2 HA THR 2 -10.236 7.492 -1.335 18 HB THR 2 HB THR 2 -10.538 7.321 1.206 19 HG1 THR 2 HG1 THR 2 -7.904 7.317 1.100 20 1HG2 THR 2 1HG2 THR 2 -8.382 5.148 0.974 21 2HG2 THR 2 2HG2 THR 2 -10.036 4.834 1.469 22 3HG2 THR 2 3HG2 THR 2 -8.999 5.845 2.460 23 H TYR 3 H TYR 3 -7.709 6.634 -0.639 24 HA TYR 3 HA TYR 3 -6.996 4.967 -2.995 25 1HB TYR 3 1HB TYR 3 -5.132 6.074 -0.827 26 2HB TYR 3 2HB TYR 3 -4.628 5.396 -2.372 27 HD1 TYR 3 HD1 TYR 3 -6.566 8.221 -0.868 28 HD2 TYR 3 HD2 TYR 3 -4.427 6.792 -4.265 29 HE1 TYR 3 HE1 TYR 3 -6.679 10.446 -1.885 30 HE2 TYR 3 HE2 TYR 3 -4.538 9.012 -5.270 31 HH TYR 3 HH TYR 3 -6.155 11.713 -3.626 32 H GLN 4 H GLN 4 -7.141 2.768 -2.756 33 HA GLN 4 HA GLN 4 -6.657 1.568 -0.054 34 1HB GLN 4 1HB GLN 4 -8.908 1.267 -1.201 35 2HB GLN 4 2HB GLN 4 -8.090 0.333 -2.449 36 1HG GLN 4 2HG GLN 4 -7.379 -1.336 -0.783 37 2HG GLN 4 1HG GLN 4 -8.051 -0.351 0.516 38 1HE2 GLN 4 2HE2 GLN 4 -8.685 -2.998 -1.394 39 2HE2 GLN 4 1HE2 GLN 4 -10.380 -3.010 -1.288 40 H CYS 5 H CYS 5 -5.739 -0.743 -0.214 41 HA CYS 5 HA CYS 5 -3.300 -0.659 -1.914 42 1HB CYS 5 1HB CYS 5 -2.990 -0.848 0.479 43 2HB CYS 5 2HB CYS 5 -4.053 -2.259 0.553 44 H GLN 6 H GLN 6 -2.480 -2.742 -2.713 45 HA GLN 6 HA GLN 6 -4.661 -4.518 -3.766 46 1HB GLN 6 1HB GLN 6 -2.061 -3.821 -5.172 47 2HB GLN 6 2HB GLN 6 -3.413 -4.697 -5.855 48 1HG GLN 6 2HG GLN 6 -4.825 -2.672 -5.744 49 2HG GLN 6 1HG GLN 6 -3.515 -1.774 -4.977 50 1HE2 GLN 6 1HE2 GLN 6 -1.957 -0.859 -6.321 51 2HE2 GLN 6 2HE2 GLN 6 -1.861 -1.114 -7.998 52 H TYR 7 H TYR 7 -2.921 -4.818 -1.387 53 HA TYR 7 HA TYR 7 -1.769 -7.498 -2.053 54 1HB TYR 7 1HB TYR 7 -0.499 -5.384 -0.313 55 2HB TYR 7 2HB TYR 7 0.161 -6.994 -0.576 56 HD1 TYR 7 HD1 TYR 7 1.299 -7.521 -2.700 57 HD2 TYR 7 HD2 TYR 7 -0.518 -3.719 -2.115 58 HE1 TYR 7 HE1 TYR 7 2.456 -6.654 -4.679 59 HE2 TYR 7 HE2 TYR 7 0.628 -2.864 -4.098 60 HH TYR 7 HH TYR 7 3.181 -4.432 -5.556 61 H CYS 8 H CYS 8 -2.570 -5.329 0.627 62 HA CYS 8 HA CYS 8 -3.471 -7.672 2.249 63 1HB CYS 8 1HB CYS 8 -3.118 -6.311 4.197 64 2HB CYS 8 2HB CYS 8 -1.666 -6.319 3.242 65 H GLU 9 H GLU 9 -4.258 -4.379 1.456 66 HA GLU 9 HA GLU 9 -6.685 -4.045 0.663 67 1HB GLU 9 1HB GLU 9 -7.762 -5.723 2.191 68 2HB GLU 9 2HB GLU 9 -7.176 -4.845 3.600 69 1HG GLU 9 2HG GLU 9 -8.576 -2.840 2.796 70 2HG GLU 9 1HG GLU 9 -9.175 -3.852 1.495 71 H LEU 10 H LEU 10 -5.308 -3.451 3.875 72 HA LEU 10 HA LEU 10 -6.079 -1.138 4.825 73 1HB LEU 10 1HB LEU 10 -4.029 -2.310 5.565 74 2HB LEU 10 2HB LEU 10 -3.130 -1.626 4.216 75 HG LEU 10 HG LEU 10 -4.570 0.277 6.096 76 1HD1 LEU 10 1HD1 LEU 10 -1.863 -1.028 6.664 77 2HD1 LEU 10 2HD1 LEU 10 -3.329 -1.291 7.590 78 3HD1 LEU 10 3HD1 LEU 10 -2.573 0.289 7.583 79 1HD2 LEU 10 1HD2 LEU 10 -3.346 1.198 4.070 80 2HD2 LEU 10 2HD2 LEU 10 -1.879 0.437 4.641 81 3HD2 LEU 10 3HD2 LEU 10 -2.620 1.729 5.565 82 H ARG 11 H ARG 11 -6.439 0.861 4.378 83 HA ARG 11 HA ARG 11 -5.473 1.995 1.789 84 1HB ARG 11 1HB ARG 11 -7.544 3.377 1.887 85 2HB ARG 11 2HB ARG 11 -7.872 1.663 1.847 86 1HG ARG 11 2HG ARG 11 -7.733 2.176 4.613 87 2HG ARG 11 1HG ARG 11 -8.366 3.682 3.991 88 1HD ARG 11 2HD ARG 11 -10.197 2.091 4.571 89 2HD ARG 11 1HD ARG 11 -10.204 2.437 2.846 90 HE ARG 11 HE ARG 11 -9.063 0.267 2.471 91 1HH1 ARG 11 1HH1 ARG 11 -11.641 -0.528 3.540 92 2HH1 ARG 11 2HH1 ARG 11 -11.237 -1.570 4.864 93 1HH2 ARG 11 1HH2 ARG 11 -7.937 -0.377 5.022 94 2HH2 ARG 11 2HH2 ARG 11 -9.065 -1.483 5.735 95 H SER 12 H SER 12 -5.444 4.244 1.681 96 HA SER 12 HA SER 12 -4.304 5.636 4.065 97 1HB SER 12 2HB SER 12 -3.344 5.857 1.163 98 2HB SER 12 1HB SER 12 -2.661 6.700 2.556 99 HG SER 12 HG SER 12 -2.904 4.088 3.112 100 H ALA 13 H ALA 13 -4.150 8.076 3.417 101 HA ALA 13 HA ALA 13 -6.886 8.910 2.572 102 1HB ALA 13 1HB ALA 13 -6.127 9.621 4.827 103 2HB ALA 13 2HB ALA 13 -6.365 11.009 3.779 104 3HB ALA 13 3HB ALA 13 -4.737 10.419 4.103 105 H ASP 14 H ASP 14 -3.515 9.305 1.899 106 HA ASP 14 HA ASP 14 -4.128 11.040 -0.467 107 1HB ASP 14 1HB ASP 14 -1.450 10.863 0.956 108 2HB ASP 14 2HB ASP 14 -2.008 12.127 -0.128 109 H SER 15 H SER 15 -1.606 10.791 -1.618 110 HA SER 15 HA SER 15 -1.735 8.023 -2.717 111 1HB SER 15 2HB SER 15 -0.384 9.089 -4.625 112 2HB SER 15 1HB SER 15 -1.948 9.875 -4.375 113 HG SER 15 HG SER 15 -0.883 11.602 -3.945 114 H SER 16 H SER 16 0.662 10.487 -1.816 115 HA SER 16 HA SER 16 3.021 9.063 -1.758 116 1HB SER 16 2HB SER 16 2.858 11.496 -1.183 117 2HB SER 16 1HB SER 16 2.143 11.075 0.381 118 HG SER 16 HG SER 16 4.716 11.023 -0.366 119 H ASN 17 H ASN 17 0.710 9.279 0.863 120 HA ASN 17 HA ASN 17 1.878 7.696 2.837 121 1HB ASN 17 1HB ASN 17 -1.050 7.934 2.041 122 2HB ASN 17 2HB ASN 17 -0.513 7.232 3.564 123 1HD2 ASN 17 1HD2 ASN 17 -0.858 8.737 5.175 124 2HD2 ASN 17 2HD2 ASN 17 -0.546 10.400 5.050 125 H LEU 18 H LEU 18 -0.523 6.549 0.510 126 HA LEU 18 HA LEU 18 -0.271 3.796 1.058 127 1HB LEU 18 1HB LEU 18 -2.134 4.818 -0.290 128 2HB LEU 18 2HB LEU 18 -0.999 5.175 -1.586 129 HG LEU 18 HG LEU 18 -0.588 2.712 -1.866 130 1HD1 LEU 18 1HD1 LEU 18 -2.135 1.118 -0.746 131 2HD1 LEU 18 2HD1 LEU 18 -2.851 2.426 0.178 132 3HD1 LEU 18 3HD1 LEU 18 -1.180 1.963 0.450 133 1HD2 LEU 18 1HD2 LEU 18 -3.513 3.522 -2.010 134 2HD2 LEU 18 2HD2 LEU 18 -2.752 2.212 -2.900 135 3HD2 LEU 18 3HD2 LEU 18 -2.301 3.872 -3.236 136 H LYS 19 H LYS 19 1.292 5.628 -1.539 137 HA LYS 19 HA LYS 19 2.798 3.738 -2.842 138 1HB LYS 19 1HB LYS 19 2.833 6.180 -3.358 139 2HB LYS 19 2HB LYS 19 3.753 6.478 -1.900 140 1HG LYS 19 2HG LYS 19 5.670 5.270 -2.734 141 2HG LYS 19 1HG LYS 19 4.763 4.638 -4.091 142 1HD LYS 19 2HD LYS 19 6.192 6.489 -4.841 143 2HD LYS 19 1HD LYS 19 4.509 6.941 -4.998 144 1HE LYS 19 2HE LYS 19 5.805 8.813 -4.051 145 2HE LYS 19 1HE LYS 19 4.660 8.236 -2.858 146 1HZ LYS 19 1HZ LYS 19 7.420 8.431 -2.636 147 2HZ LYS 19 2HZ LYS 19 7.026 6.779 -2.576 148 3HZ LYS 19 3HZ LYS 19 6.307 7.865 -1.483 149 H THR 20 H THR 20 3.842 5.470 0.019 150 HA THR 20 HA THR 20 6.213 4.092 0.627 151 HB THR 20 HB THR 20 4.217 5.447 2.546 152 HG1 THR 20 HG1 THR 20 4.804 6.826 1.012 153 1HG2 THR 20 1HG2 THR 20 7.266 5.101 2.719 154 2HG2 THR 20 2HG2 THR 20 6.142 4.157 3.689 155 3HG2 THR 20 3HG2 THR 20 6.236 5.897 3.902 156 H HIS 21 H HIS 21 2.996 3.597 2.105 157 HA HIS 21 HA HIS 21 3.376 1.413 3.718 158 1HB HIS 21 1HB HIS 21 1.158 2.345 3.565 159 2HB HIS 21 2HB HIS 21 1.031 2.060 1.845 160 HD1 HIS 21 HD1 HIS 21 1.143 0.039 5.007 161 HD2 HIS 21 HD2 HIS 21 0.005 -0.334 1.106 162 HE1 HIS 21 HE1 HIS 21 0.012 -2.153 4.823 163 H ILE 22 H ILE 22 2.484 1.101 0.334 164 HA ILE 22 HA ILE 22 2.781 -1.622 -0.084 165 HB ILE 22 HB ILE 22 3.523 0.605 -2.043 166 1HG1 ILE 22 2HG1 ILE 22 1.232 0.973 -1.178 167 2HG1 ILE 22 1HG1 ILE 22 1.219 0.541 -2.865 168 1HG2 ILE 22 1HG2 ILE 22 4.297 -1.576 -2.840 169 2HG2 ILE 22 2HG2 ILE 22 2.942 -1.045 -3.816 170 3HG2 ILE 22 3HG2 ILE 22 2.712 -2.277 -2.589 171 1HD1 ILE 22 1HD ILE 22 0.639 -1.369 -0.573 172 2HD1 ILE 22 2HD ILE 22 0.581 -1.761 -2.281 173 3HD1 ILE 22 3HD ILE 22 -0.559 -0.615 -1.608 174 H LYS 23 H LYS 23 5.267 0.706 -1.025 175 HA LYS 23 HA LYS 23 7.366 -0.857 -1.684 176 1HB LYS 23 1HB LYS 23 7.424 1.592 -1.771 177 2HB LYS 23 2HB LYS 23 7.437 1.677 -0.027 178 1HG LYS 23 2HG LYS 23 9.700 2.063 -0.930 179 2HG LYS 23 1HG LYS 23 9.666 0.645 0.088 180 1HD LYS 23 2HD LYS 23 11.012 0.215 -1.908 181 2HD LYS 23 1HD LYS 23 9.608 -0.825 -1.934 182 1HE LYS 23 2HE LYS 23 9.993 0.163 -4.162 183 2HE LYS 23 1HE LYS 23 8.486 0.787 -3.518 184 1HZ LYS 23 1HZ LYS 23 10.595 2.434 -2.671 185 2HZ LYS 23 2HZ LYS 23 9.280 2.818 -3.671 186 3HZ LYS 23 3HZ LYS 23 10.715 2.211 -4.349 187 H THR 24 H THR 24 6.697 -0.047 1.693 188 HA THR 24 HA THR 24 8.913 -1.791 2.534 189 HB THR 24 HB THR 24 8.776 0.451 3.566 190 HG1 THR 24 HG1 THR 24 9.475 -0.530 5.268 191 1HG2 THR 24 1HG2 THR 24 6.182 -0.576 4.825 192 2HG2 THR 24 2HG2 THR 24 6.207 0.643 3.566 193 3HG2 THR 24 3HG2 THR 24 6.930 0.977 5.129 194 H LYS 25 H LYS 25 5.448 -1.983 2.865 195 HA LYS 25 HA LYS 25 5.753 -4.323 4.663 196 1HB LYS 25 1HB LYS 25 3.237 -2.937 3.666 197 2HB LYS 25 2HB LYS 25 3.276 -4.241 4.849 198 1HG LYS 25 2HG LYS 25 4.924 -2.707 6.182 199 2HG LYS 25 1HG LYS 25 4.350 -1.428 5.119 200 1HD LYS 25 2HD LYS 25 2.028 -1.825 5.821 201 2HD LYS 25 1HD LYS 25 2.551 -3.142 6.859 202 1HE LYS 25 2HE LYS 25 3.985 -1.523 8.143 203 2HE LYS 25 1HE LYS 25 3.394 -0.230 7.111 204 1HZ LYS 25 1HZ LYS 25 2.210 -1.309 9.396 205 2HZ LYS 25 2HZ LYS 25 1.180 -1.609 8.083 206 3HZ LYS 25 3HZ LYS 25 1.676 -0.022 8.429 207 H HIS 26 H HIS 26 5.272 -3.761 1.307 208 HA HIS 26 HA HIS 26 4.562 -6.636 0.918 209 1HB HIS 26 1HB HIS 26 3.753 -4.239 -0.780 210 2HB HIS 26 2HB HIS 26 3.371 -5.912 -1.137 211 HD1 HIS 26 HD1 HIS 26 2.368 -6.958 1.423 212 HD2 HIS 26 HD2 HIS 26 1.457 -3.134 0.300 213 HE1 HIS 26 HE1 HIS 26 0.338 -6.345 2.672 214 H SER 27 H SER 27 6.148 -3.869 -0.469 215 HA SER 27 HA SER 27 7.825 -3.561 -2.026 216 1HB SER 27 2HB SER 27 9.938 -4.676 -1.387 217 2HB SER 27 1HB SER 27 9.025 -4.357 0.091 218 HG SER 27 HG SER 27 8.964 -6.408 0.391 219 H LYS 28 H LYS 28 5.815 -5.804 -2.741 220 HA LYS 28 HA LYS 28 7.410 -7.041 -4.955 221 1HB LYS 28 1HB LYS 28 5.382 -8.176 -3.057 222 2HB LYS 28 2HB LYS 28 5.229 -8.722 -4.715 223 1HG LYS 28 2HG LYS 28 6.630 -10.278 -3.469 224 2HG LYS 28 1HG LYS 28 7.595 -9.479 -4.691 225 1HD LYS 28 2HD LYS 28 8.469 -7.918 -2.926 226 2HD LYS 28 1HD LYS 28 7.516 -8.779 -1.728 227 1HE LYS 28 2HE LYS 28 8.798 -10.816 -2.128 228 2HE LYS 28 1HE LYS 28 9.666 -10.063 -3.461 229 1HZ LYS 28 1HZ LYS 28 11.097 -9.241 -2.030 230 2HZ LYS 28 2HZ LYS 28 10.272 -9.984 -0.744 231 3HZ LYS 28 3HZ LYS 28 9.859 -8.402 -1.221 232 H GLU 29 H GLU 29 5.725 -7.887 -6.653 233 HA GLU 29 HA GLU 29 4.353 -5.463 -7.653 234 1HB GLU 29 1HB GLU 29 5.882 -6.641 -9.183 235 2HB GLU 29 2HB GLU 29 5.020 -8.147 -8.944 236 1HG GLU 29 2HG GLU 29 4.370 -7.054 -11.092 237 2HG GLU 29 1HG GLU 29 2.993 -7.195 -10.016 238 H LYS 30 H LYS 30 3.703 -8.874 -7.120 239 HA LYS 30 HA LYS 30 0.780 -8.289 -6.803 240 1HB LYS 30 1HB LYS 30 0.424 -10.634 -7.665 241 2HB LYS 30 2HB LYS 30 1.093 -9.537 -8.870 242 1HG LYS 30 2HG LYS 30 3.364 -10.424 -8.471 243 2HG LYS 30 1HG LYS 30 2.760 -11.479 -7.210 244 1HD LYS 30 2HD LYS 30 1.802 -11.592 -10.111 245 2HD LYS 30 1HD LYS 30 3.099 -12.588 -9.488 246 1HE LYS 30 2HE LYS 30 0.239 -12.603 -8.399 247 2HE LYS 30 1HE LYS 30 0.931 -13.805 -9.475 248 1HZ LYS 30 1HZ LYS 30 1.124 -13.647 -6.691 249 2HZ LYS 30 2HZ LYS 30 2.686 -13.500 -7.345 250 3HZ LYS 30 3HZ LYS 30 1.726 -14.842 -7.737 Start of MODEL 22 1 1H LYS 1 1H LYS 1 -6.664 9.942 -0.731 2 2H LYS 1 2H LYS 1 -6.565 11.135 -1.933 3 3H LYS 1 3H LYS 1 -7.680 9.861 -2.085 4 HA LYS 1 HA LYS 1 -8.103 11.060 0.403 5 1HB LYS 1 2HB LYS 1 -6.977 12.984 -1.125 6 2HB LYS 1 1HB LYS 1 -8.570 13.073 -1.839 7 1HG LYS 1 2HG LYS 1 -7.927 13.392 1.127 8 2HG LYS 1 1HG LYS 1 -8.289 14.687 0.009 9 1HD LYS 1 2HD LYS 1 -10.594 13.807 -0.305 10 2HD LYS 1 1HD LYS 1 -10.234 12.455 0.755 11 1HE LYS 1 2HE LYS 1 -11.434 14.218 1.998 12 2HE LYS 1 1HE LYS 1 -9.822 13.986 2.644 13 1HZ LYS 1 1HZ LYS 1 -9.409 16.093 2.284 14 2HZ LYS 1 2HZ LYS 1 -10.966 16.321 1.647 15 3HZ LYS 1 3HZ LYS 1 -9.682 15.907 0.617 16 H THR 2 H THR 2 -10.786 9.169 -1.242 17 HA THR 2 HA THR 2 -8.191 8.995 0.238 18 HB THR 2 HB THR 2 -10.610 7.180 0.514 19 HG1 THR 2 HG1 THR 2 -11.396 8.841 1.552 20 1HG2 THR 2 1HG2 THR 2 -9.624 6.735 2.733 21 2HG2 THR 2 2HG2 THR 2 -8.313 7.867 2.430 22 3HG2 THR 2 3HG2 THR 2 -8.407 6.355 1.534 23 H TYR 3 H TYR 3 -7.204 6.842 0.198 24 HA TYR 3 HA TYR 3 -7.497 5.379 -2.390 25 1HB TYR 3 1HB TYR 3 -4.937 6.398 -1.085 26 2HB TYR 3 2HB TYR 3 -4.914 5.040 -2.199 27 HD1 TYR 3 HD1 TYR 3 -6.297 8.505 -2.005 28 HD2 TYR 3 HD2 TYR 3 -4.572 5.504 -4.465 29 HE1 TYR 3 HE1 TYR 3 -6.281 10.073 -3.899 30 HE2 TYR 3 HE2 TYR 3 -4.552 7.059 -6.347 31 HH TYR 3 HH TYR 3 -5.087 9.076 -7.084 32 H GLN 4 H GLN 4 -6.937 3.201 -2.328 33 HA GLN 4 HA GLN 4 -6.631 1.975 0.389 34 1HB GLN 4 1HB GLN 4 -9.002 1.838 -0.747 35 2HB GLN 4 2HB GLN 4 -8.241 0.734 -1.886 36 1HG GLN 4 2HG GLN 4 -7.476 -0.623 0.212 37 2HG GLN 4 1HG GLN 4 -8.625 0.361 1.104 38 1HE2 GLN 4 1HE2 GLN 4 -8.329 -1.802 -1.705 39 2HE2 GLN 4 2HE2 GLN 4 -9.929 -2.367 -1.675 40 H CYS 5 H CYS 5 -5.797 -0.337 0.118 41 HA CYS 5 HA CYS 5 -3.616 -0.353 -1.901 42 1HB CYS 5 1HB CYS 5 -3.031 -0.563 0.507 43 2HB CYS 5 2HB CYS 5 -4.038 -2.009 0.623 44 H GLN 6 H GLN 6 -3.185 -2.224 -3.036 45 HA GLN 6 HA GLN 6 -5.422 -4.181 -3.368 46 1HB GLN 6 1HB GLN 6 -5.307 -2.358 -5.158 47 2HB GLN 6 2HB GLN 6 -3.698 -2.914 -5.550 48 1HG GLN 6 2HG GLN 6 -5.292 -3.820 -7.167 49 2HG GLN 6 1HG GLN 6 -4.635 -5.150 -6.245 50 1HE2 GLN 6 2HE2 GLN 6 -7.501 -3.786 -7.359 51 2HE2 GLN 6 1HE2 GLN 6 -8.587 -4.591 -6.335 52 H TYR 7 H TYR 7 -3.356 -4.463 -1.692 53 HA TYR 7 HA TYR 7 -1.784 -6.704 -2.870 54 1HB TYR 7 1HB TYR 7 -0.750 -4.501 -1.024 55 2HB TYR 7 2HB TYR 7 0.173 -5.920 -1.486 56 HD1 TYR 7 HD1 TYR 7 0.169 -6.390 -4.114 57 HD2 TYR 7 HD2 TYR 7 -0.377 -2.537 -2.377 58 HE1 TYR 7 HE1 TYR 7 0.873 -5.344 -6.204 59 HE2 TYR 7 HE2 TYR 7 0.320 -1.498 -4.475 60 HH TYR 7 HH TYR 7 1.126 -3.455 -7.329 61 H CYS 8 H CYS 8 -2.719 -5.049 0.095 62 HA CYS 8 HA CYS 8 -3.077 -7.686 1.462 63 1HB CYS 8 1HB CYS 8 -2.844 -6.433 3.570 64 2HB CYS 8 2HB CYS 8 -1.414 -6.350 2.611 65 H GLU 9 H GLU 9 -4.334 -4.408 1.381 66 HA GLU 9 HA GLU 9 -6.915 -4.464 0.759 67 1HB GLU 9 1HB GLU 9 -7.476 -6.360 2.283 68 2HB GLU 9 2HB GLU 9 -6.777 -5.520 3.654 69 1HG GLU 9 2HG GLU 9 -9.219 -4.630 2.045 70 2HG GLU 9 1HG GLU 9 -9.316 -5.560 3.524 71 H LEU 10 H LEU 10 -5.063 -3.765 3.643 72 HA LEU 10 HA LEU 10 -5.859 -1.692 4.980 73 1HB LEU 10 1HB LEU 10 -3.489 -2.624 4.895 74 2HB LEU 10 2HB LEU 10 -3.161 -1.469 3.608 75 HG LEU 10 HG LEU 10 -4.274 0.135 5.669 76 1HD1 LEU 10 1HD1 LEU 10 -2.987 -0.446 7.678 77 2HD1 LEU 10 2HD1 LEU 10 -2.369 -1.887 6.889 78 3HD1 LEU 10 3HD1 LEU 10 -4.083 -1.747 7.247 79 1HD2 LEU 10 1HD2 LEU 10 -2.351 0.735 4.185 80 2HD2 LEU 10 2HD2 LEU 10 -1.340 -0.370 5.107 81 3HD2 LEU 10 3HD2 LEU 10 -2.018 1.052 5.879 82 H ARG 11 H ARG 11 -5.983 0.508 5.062 83 HA ARG 11 HA ARG 11 -6.428 1.901 2.458 84 1HB ARG 11 1HB ARG 11 -7.712 3.550 3.922 85 2HB ARG 11 2HB ARG 11 -8.424 1.958 3.763 86 1HG ARG 11 2HG ARG 11 -8.027 1.389 5.967 87 2HG ARG 11 1HG ARG 11 -6.507 2.242 6.054 88 1HD ARG 11 2HD ARG 11 -9.202 3.660 6.063 89 2HD ARG 11 1HD ARG 11 -8.316 3.214 7.519 90 HE ARG 11 HE ARG 11 -6.411 4.637 6.541 91 1HH1 ARG 11 1HH2 ARG 11 -8.403 5.216 4.156 92 2HH1 ARG 11 2HH2 ARG 11 -8.791 6.859 4.532 93 1HH2 ARG 11 2HH1 ARG 11 -7.464 6.692 7.755 94 2HH2 ARG 11 1HH1 ARG 11 -8.258 7.711 6.598 95 H SER 12 H SER 12 -5.791 4.030 2.217 96 HA SER 12 HA SER 12 -3.657 5.104 3.990 97 1HB SER 12 2HB SER 12 -2.544 3.968 2.054 98 2HB SER 12 1HB SER 12 -3.556 4.886 0.928 99 HG SER 12 HG SER 12 -2.408 6.539 2.729 100 H ALA 13 H ALA 13 -3.381 7.434 3.692 101 HA ALA 13 HA ALA 13 -5.925 8.792 3.501 102 1HB ALA 13 1HB ALA 13 -4.550 10.869 3.742 103 2HB ALA 13 2HB ALA 13 -3.084 9.939 3.470 104 3HB ALA 13 3HB ALA 13 -4.045 9.650 4.906 105 H ASP 14 H ASP 14 -2.976 9.167 1.533 106 HA ASP 14 HA ASP 14 -4.672 9.305 -0.914 107 1HB ASP 14 1HB ASP 14 -4.172 11.638 -0.119 108 2HB ASP 14 2HB ASP 14 -2.461 11.283 -0.195 109 H SER 15 H SER 15 -3.262 9.204 -2.904 110 HA SER 15 HA SER 15 -1.808 6.830 -3.096 111 1HB SER 15 2HB SER 15 -2.572 8.198 -5.100 112 2HB SER 15 1HB SER 15 -1.317 9.379 -4.739 113 HG SER 15 HG SER 15 -1.109 6.950 -5.913 114 H SER 16 H SER 16 -0.683 10.073 -2.773 115 HA SER 16 HA SER 16 1.982 10.138 -2.661 116 1HB SER 16 2HB SER 16 1.718 12.027 -1.025 117 2HB SER 16 1HB SER 16 0.464 12.049 -2.275 118 HG SER 16 HG SER 16 -0.370 10.407 -0.390 119 H ASN 17 H ASN 17 0.014 8.848 -0.066 120 HA ASN 17 HA ASN 17 2.404 8.204 1.571 121 1HB ASN 17 1HB ASN 17 0.479 9.325 2.686 122 2HB ASN 17 2HB ASN 17 -0.587 8.012 2.217 123 1HD2 ASN 17 2HD2 ASN 17 1.334 9.135 4.726 124 2HD2 ASN 17 1HD2 ASN 17 1.545 7.683 5.581 125 H LEU 18 H LEU 18 -0.464 6.623 0.191 126 HA LEU 18 HA LEU 18 -0.125 4.002 0.887 127 1HB LEU 18 1HB LEU 18 -1.910 4.859 -0.662 128 2HB LEU 18 2HB LEU 18 -0.710 5.032 -1.940 129 HG LEU 18 HG LEU 18 -0.342 2.572 -1.924 130 1HD1 LEU 18 1HD1 LEU 18 -1.918 1.120 -0.675 131 2HD1 LEU 18 2HD1 LEU 18 -2.635 2.530 0.091 132 3HD1 LEU 18 3HD1 LEU 18 -0.970 2.083 0.433 133 1HD2 LEU 18 1HD2 LEU 18 -3.241 3.419 -2.271 134 2HD2 LEU 18 2HD2 LEU 18 -2.521 1.969 -2.947 135 3HD2 LEU 18 3HD2 LEU 18 -1.967 3.551 -3.476 136 H LYS 19 H LYS 19 1.587 5.597 -1.692 137 HA LYS 19 HA LYS 19 3.126 3.665 -2.861 138 1HB LYS 19 1HB LYS 19 3.033 6.211 -3.268 139 2HB LYS 19 2HB LYS 19 4.280 6.360 -2.043 140 1HG LYS 19 2HG LYS 19 5.818 4.970 -3.354 141 2HG LYS 19 1HG LYS 19 4.552 4.579 -4.506 142 1HD LYS 19 2HD LYS 19 4.353 7.067 -5.023 143 2HD LYS 19 1HD LYS 19 5.779 7.329 -4.031 144 1HE LYS 19 2HE LYS 19 5.654 5.535 -6.503 145 2HE LYS 19 1HE LYS 19 6.347 7.150 -6.440 146 1HZ LYS 19 1HZ LYS 19 8.227 6.270 -5.796 147 2HZ LYS 19 2HZ LYS 19 7.549 4.715 -5.797 148 3HZ LYS 19 3HZ LYS 19 7.504 5.658 -4.386 149 H THR 20 H THR 20 4.019 5.320 0.181 150 HA THR 20 HA THR 20 6.444 3.749 0.527 151 HB THR 20 HB THR 20 6.616 4.862 2.764 152 HG1 THR 20 HG1 THR 20 3.889 5.365 2.217 153 1HG2 THR 20 1HG2 THR 20 5.333 6.827 0.782 154 2HG2 THR 20 2HG2 THR 20 7.035 6.386 0.758 155 3HG2 THR 20 3HG2 THR 20 6.371 7.240 2.138 156 H HIS 21 H HIS 21 3.142 3.624 1.865 157 HA HIS 21 HA HIS 21 3.382 1.615 3.788 158 1HB HIS 21 1HB HIS 21 1.114 2.327 3.499 159 2HB HIS 21 2HB HIS 21 1.148 2.168 1.763 160 HD1 HIS 21 HD1 HIS 21 1.324 -0.155 4.727 161 HD2 HIS 21 HD2 HIS 21 0.058 -0.169 0.845 162 HE1 HIS 21 HE1 HIS 21 0.266 -2.360 4.352 163 H ILE 22 H ILE 22 2.826 1.151 0.366 164 HA ILE 22 HA ILE 22 3.110 -1.615 0.105 165 HB ILE 22 HB ILE 22 4.047 0.554 -1.868 166 1HG1 ILE 22 2HG1 ILE 22 1.406 -0.977 -1.717 167 2HG1 ILE 22 1HG1 ILE 22 1.610 0.644 -1.107 168 1HG2 ILE 22 1HG2 ILE 22 3.802 -1.226 -3.608 169 2HG2 ILE 22 2HG2 ILE 22 3.339 -2.386 -2.378 170 3HG2 ILE 22 3HG2 ILE 22 4.966 -1.736 -2.411 171 1HD1 ILE 22 1HD ILE 22 2.230 1.439 -3.384 172 2HD1 ILE 22 2HD ILE 22 0.636 0.695 -3.365 173 3HD1 ILE 22 3HD ILE 22 2.009 -0.182 -4.010 174 H LYS 23 H LYS 23 5.697 0.687 -0.626 175 HA LYS 23 HA LYS 23 7.895 -0.821 -0.927 176 1HB LYS 23 1HB LYS 23 7.358 1.835 0.084 177 2HB LYS 23 2HB LYS 23 8.755 1.188 0.922 178 1HG LYS 23 2HG LYS 23 9.834 0.665 -1.232 179 2HG LYS 23 1HG LYS 23 8.406 1.203 -2.100 180 1HD LYS 23 2HD LYS 23 8.689 3.491 -1.318 181 2HD LYS 23 1HD LYS 23 9.981 3.018 -0.229 182 1HE LYS 23 2HE LYS 23 10.843 4.077 -2.335 183 2HE LYS 23 1HE LYS 23 11.430 2.428 -2.149 184 1HZ LYS 23 1HZ LYS 23 10.528 1.936 -4.080 185 2HZ LYS 23 2HZ LYS 23 9.973 3.529 -4.260 186 3HZ LYS 23 3HZ LYS 23 8.983 2.369 -3.525 187 H THR 24 H THR 24 6.573 -0.206 2.253 188 HA THR 24 HA THR 24 8.588 -1.895 3.551 189 HB THR 24 HB THR 24 6.254 -0.344 4.782 190 HG1 THR 24 HG1 THR 24 7.517 1.200 4.176 191 1HG2 THR 24 1HG2 THR 24 7.624 -0.443 6.851 192 2HG2 THR 24 2HG2 THR 24 8.900 -1.319 6.021 193 3HG2 THR 24 3HG2 THR 24 7.352 -2.095 6.328 194 H LYS 25 H LYS 25 5.128 -2.070 3.282 195 HA LYS 25 HA LYS 25 5.016 -4.612 4.731 196 1HB LYS 25 1HB LYS 25 2.884 -2.945 3.343 197 2HB LYS 25 2HB LYS 25 2.505 -4.402 4.236 198 1HG LYS 25 2HG LYS 25 3.846 -1.900 5.347 199 2HG LYS 25 1HG LYS 25 2.179 -2.345 5.595 200 1HD LYS 25 2HD LYS 25 4.593 -3.901 6.658 201 2HD LYS 25 1HD LYS 25 3.549 -2.860 7.585 202 1HE LYS 25 2HE LYS 25 2.815 -5.094 8.030 203 2HE LYS 25 1HE LYS 25 1.595 -4.379 6.993 204 1HZ LYS 25 1HZ LYS 25 3.058 -6.697 6.572 205 2HZ LYS 25 2HZ LYS 25 3.541 -5.590 5.382 206 3HZ LYS 25 3HZ LYS 25 1.901 -5.985 5.552 207 H HIS 26 H HIS 26 5.309 -3.778 1.439 208 HA HIS 26 HA HIS 26 4.721 -6.593 0.649 209 1HB HIS 26 1HB HIS 26 4.185 -4.019 -0.912 210 2HB HIS 26 2HB HIS 26 3.851 -5.634 -1.511 211 HD1 HIS 26 HD1 HIS 26 2.472 -6.906 0.773 212 HD2 HIS 26 HD2 HIS 26 1.727 -2.990 -0.090 213 HE1 HIS 26 HE1 HIS 26 0.314 -6.386 1.788 214 H SER 27 H SER 27 5.829 -4.505 -1.774 215 HA SER 27 HA SER 27 7.619 -5.004 -3.232 216 1HB SER 27 2HB SER 27 8.684 -3.425 -0.855 217 2HB SER 27 1HB SER 27 9.436 -3.453 -2.459 218 HG SER 27 HG SER 27 6.730 -3.083 -2.565 219 H LYS 28 H LYS 28 7.624 -7.257 -2.843 220 HA LYS 28 HA LYS 28 10.075 -8.303 -1.451 221 1HB LYS 28 1HB LYS 28 7.720 -9.866 -2.543 222 2HB LYS 28 2HB LYS 28 8.991 -10.498 -1.493 223 1HG LYS 28 2HG LYS 28 8.207 -8.812 0.271 224 2HG LYS 28 1HG LYS 28 6.834 -8.492 -0.772 225 1HD LYS 28 2HD LYS 28 7.549 -11.212 0.406 226 2HD LYS 28 1HD LYS 28 6.264 -10.167 0.968 227 1HE LYS 28 2HE LYS 28 6.389 -11.520 -1.768 228 2HE LYS 28 1HE LYS 28 5.302 -11.910 -0.447 229 1HZ LYS 28 1HZ LYS 28 4.952 -10.023 -2.457 230 2HZ LYS 28 2HZ LYS 28 5.057 -9.178 -0.986 231 3HZ LYS 28 3HZ LYS 28 3.904 -10.413 -1.178 232 H GLU 29 H GLU 29 10.801 -7.054 -3.566 233 HA GLU 29 HA GLU 29 11.346 -9.122 -5.660 234 1HB GLU 29 1HB GLU 29 10.881 -6.122 -5.980 235 2HB GLU 29 2HB GLU 29 11.418 -7.156 -7.292 236 1HG GLU 29 2HG GLU 29 8.798 -7.532 -5.748 237 2HG GLU 29 1HG GLU 29 8.923 -6.716 -7.286 238 H LYS 30 H LYS 30 12.334 -6.281 -4.035 239 HA LYS 30 HA LYS 30 14.540 -5.188 -4.300 240 1HB LYS 30 1HB LYS 30 14.443 -7.224 -2.044 241 2HB LYS 30 2HB LYS 30 15.490 -5.809 -2.095 242 1HG LYS 30 2HG LYS 30 13.439 -4.342 -2.238 243 2HG LYS 30 1HG LYS 30 12.437 -5.776 -2.140 244 1HD LYS 30 2HD LYS 30 12.573 -4.769 0.070 245 2HD LYS 30 1HD LYS 30 13.388 -6.313 0.093 246 1HE LYS 30 2HE LYS 30 14.715 -4.588 1.283 247 2HE LYS 30 1HE LYS 30 15.602 -5.154 -0.118 248 1HZ LYS 30 1HZ LYS 30 13.952 -3.010 -0.882 249 2HZ LYS 30 2HZ LYS 30 15.643 -3.111 -0.893 250 3HZ LYS 30 3HZ LYS 30 14.831 -2.560 0.499 Start of MODEL 23 1 1H LYS 1 1H LYS 1 -12.066 1.854 -2.842 2 2H LYS 1 2H LYS 1 -11.092 3.018 -3.596 3 3H LYS 1 3H LYS 1 -12.531 2.505 -4.340 4 HA LYS 1 HA LYS 1 -13.626 4.116 -3.373 5 1HB LYS 1 2HB LYS 1 -13.970 2.403 -1.531 6 2HB LYS 1 1HB LYS 1 -12.525 2.980 -0.741 7 1HG LYS 1 2HG LYS 1 -14.492 3.957 0.338 8 2HG LYS 1 1HG LYS 1 -13.554 5.220 -0.418 9 1HD LYS 1 2HD LYS 1 -15.946 5.573 -0.851 10 2HD LYS 1 1HD LYS 1 -15.117 5.263 -2.355 11 1HE LYS 1 2HE LYS 1 -17.254 4.018 -2.227 12 2HE LYS 1 1HE LYS 1 -15.941 2.860 -2.261 13 1HZ LYS 1 1HZ LYS 1 -17.924 3.140 -0.365 14 2HZ LYS 1 2HZ LYS 1 -16.487 3.624 0.400 15 3HZ LYS 1 3HZ LYS 1 -16.593 2.087 -0.311 16 H THR 2 H THR 2 -10.656 3.734 -1.538 17 HA THR 2 HA THR 2 -9.955 6.622 -1.964 18 HB THR 2 HB THR 2 -8.970 5.003 0.468 19 HG1 THR 2 HG1 THR 2 -11.109 6.462 1.075 20 1HG2 THR 2 1HG2 THR 2 -9.059 7.250 1.533 21 2HG2 THR 2 2HG2 THR 2 -9.875 7.931 0.136 22 3HG2 THR 2 3HG2 THR 2 -8.188 7.465 0.031 23 H TYR 3 H TYR 3 -7.380 6.421 -1.096 24 HA TYR 3 HA TYR 3 -6.060 4.959 -3.301 25 1HB TYR 3 1HB TYR 3 -4.954 6.739 -1.043 26 2HB TYR 3 2HB TYR 3 -3.955 6.023 -2.299 27 HD1 TYR 3 HD1 TYR 3 -7.144 8.057 -2.126 28 HD2 TYR 3 HD2 TYR 3 -3.371 7.433 -4.007 29 HE1 TYR 3 HE1 TYR 3 -7.539 9.982 -3.555 30 HE2 TYR 3 HE2 TYR 3 -3.750 9.362 -5.433 31 HH TYR 3 HH TYR 3 -6.747 11.301 -5.122 32 H GLN 4 H GLN 4 -6.685 2.894 -2.579 33 HA GLN 4 HA GLN 4 -5.552 1.972 0.019 34 1HB GLN 4 1HB GLN 4 -7.984 1.777 -0.306 35 2HB GLN 4 2HB GLN 4 -7.727 0.779 -1.734 36 1HG GLN 4 2HG GLN 4 -6.809 -1.032 -0.408 37 2HG GLN 4 1HG GLN 4 -6.726 0.005 1.015 38 1HE2 GLN 4 1HE2 GLN 4 -8.658 -2.331 -0.488 39 2HE2 GLN 4 2HE2 GLN 4 -10.114 -1.982 0.315 40 H CYS 5 H CYS 5 -4.733 -0.165 0.178 41 HA CYS 5 HA CYS 5 -2.668 -0.708 -1.741 42 1HB CYS 5 1HB CYS 5 -2.344 -1.040 0.633 43 2HB CYS 5 2HB CYS 5 -3.690 -2.178 0.696 44 H GLN 6 H GLN 6 -2.276 -2.892 -2.585 45 HA GLN 6 HA GLN 6 -4.773 -4.246 -3.536 46 1HB GLN 6 1HB GLN 6 -3.724 -4.500 -5.728 47 2HB GLN 6 2HB GLN 6 -3.728 -2.802 -5.281 48 1HG GLN 6 2HG GLN 6 -1.344 -2.983 -4.538 49 2HG GLN 6 1HG GLN 6 -1.318 -4.682 -5.003 50 1HE2 GLN 6 2HE2 GLN 6 -1.392 -5.197 -7.289 51 2HE2 GLN 6 1HE2 GLN 6 -1.095 -4.010 -8.467 52 H TYR 7 H TYR 7 -2.842 -4.817 -1.358 53 HA TYR 7 HA TYR 7 -2.137 -7.620 -2.118 54 1HB TYR 7 1HB TYR 7 -0.566 -5.636 -0.450 55 2HB TYR 7 2HB TYR 7 -0.156 -7.346 -0.532 56 HD1 TYR 7 HD1 TYR 7 0.060 -8.320 -2.985 57 HD2 TYR 7 HD2 TYR 7 0.433 -4.180 -2.045 58 HE1 TYR 7 HE1 TYR 7 1.272 -7.958 -5.073 59 HE2 TYR 7 HE2 TYR 7 1.650 -3.826 -4.148 60 HH TYR 7 HH TYR 7 2.280 -6.502 -6.387 61 H CYS 8 H CYS 8 -2.790 -5.409 0.613 62 HA CYS 8 HA CYS 8 -4.010 -7.709 2.066 63 1HB CYS 8 1HB CYS 8 -3.328 -6.562 4.117 64 2HB CYS 8 2HB CYS 8 -1.937 -6.797 3.101 65 H GLU 9 H GLU 9 -4.514 -4.809 3.550 66 HA GLU 9 HA GLU 9 -7.050 -4.210 2.133 67 1HB GLU 9 1HB GLU 9 -7.590 -5.745 3.976 68 2HB GLU 9 2HB GLU 9 -6.737 -4.732 5.120 69 1HG GLU 9 2HG GLU 9 -9.207 -4.378 5.234 70 2HG GLU 9 1HG GLU 9 -8.376 -2.906 4.781 71 H LEU 10 H LEU 10 -4.700 -3.168 4.510 72 HA LEU 10 HA LEU 10 -5.306 -0.731 5.374 73 1HB LEU 10 1HB LEU 10 -3.047 -1.741 5.597 74 2HB LEU 10 2HB LEU 10 -2.681 -1.262 3.942 75 HG LEU 10 HG LEU 10 -3.633 0.938 5.779 76 1HD1 LEU 10 1HD1 LEU 10 -1.361 1.293 6.694 77 2HD1 LEU 10 2HD1 LEU 10 -0.794 -0.189 5.945 78 3HD1 LEU 10 3HD1 LEU 10 -1.997 -0.254 7.219 79 1HD2 LEU 10 1HD2 LEU 10 -3.003 1.447 3.390 80 2HD2 LEU 10 2HD2 LEU 10 -1.410 0.805 3.691 81 3HD2 LEU 10 3HD2 LEU 10 -1.941 2.257 4.515 82 H ARG 11 H ARG 11 -5.694 1.300 4.819 83 HA ARG 11 HA ARG 11 -5.333 2.076 1.963 84 1HB ARG 11 1HB ARG 11 -7.495 3.338 2.085 85 2HB ARG 11 2HB ARG 11 -7.727 1.619 2.276 86 1HG ARG 11 2HG ARG 11 -8.231 1.753 4.557 87 2HG ARG 11 1HG ARG 11 -7.506 3.341 4.753 88 1HD ARG 11 2HD ARG 11 -9.958 3.590 4.678 89 2HD ARG 11 1HD ARG 11 -9.286 4.289 3.211 90 HE ARG 11 HE ARG 11 -9.869 1.815 2.297 91 1HH1 ARG 11 2HH1 ARG 11 -11.779 4.075 1.858 92 2HH1 ARG 11 1HH1 ARG 11 -13.243 3.422 2.500 93 1HH2 ARG 11 2HH2 ARG 11 -11.606 0.861 4.243 94 2HH2 ARG 11 1HH2 ARG 11 -13.151 1.561 3.885 95 H SER 12 H SER 12 -5.204 4.257 1.563 96 HA SER 12 HA SER 12 -4.026 5.928 3.736 97 1HB SER 12 2HB SER 12 -2.433 5.122 1.870 98 2HB SER 12 1HB SER 12 -3.453 5.969 0.707 99 HG SER 12 HG SER 12 -2.359 7.647 1.187 100 H ALA 13 H ALA 13 -4.102 8.246 2.256 101 HA ALA 13 HA ALA 13 -7.029 8.813 1.943 102 1HB ALA 13 1HB ALA 13 -4.767 10.656 2.835 103 2HB ALA 13 2HB ALA 13 -5.958 9.937 3.906 104 3HB ALA 13 3HB ALA 13 -6.460 11.118 2.704 105 H ASP 14 H ASP 14 -3.786 9.703 0.977 106 HA ASP 14 HA ASP 14 -4.665 10.197 -1.832 107 1HB ASP 14 1HB ASP 14 -4.338 12.346 -0.492 108 2HB ASP 14 2HB ASP 14 -2.684 11.866 -0.221 109 H SER 15 H SER 15 -2.532 10.288 -3.200 110 HA SER 15 HA SER 15 -1.285 7.876 -3.475 111 1HB SER 15 2HB SER 15 0.506 9.024 -4.712 112 2HB SER 15 1HB SER 15 -0.959 9.963 -4.979 113 HG SER 15 HG SER 15 -0.349 11.304 -3.267 114 H SER 16 H SER 16 -0.453 10.417 -1.303 115 HA SER 16 HA SER 16 1.636 8.817 0.058 116 1HB SER 16 2HB SER 16 0.989 11.830 0.234 117 2HB SER 16 1HB SER 16 2.412 11.040 0.934 118 HG SER 16 HG SER 16 1.738 10.956 -1.825 119 H ASN 17 H ASN 17 -0.748 8.746 2.757 120 HA ASN 17 HA ASN 17 2.024 8.143 1.836 121 1HB ASN 17 1HB ASN 17 2.440 7.413 4.126 122 2HB ASN 17 2HB ASN 17 1.837 9.051 4.062 123 1HD2 ASN 17 2HD2 ASN 17 -1.058 7.395 3.620 124 2HD2 ASN 17 1HD2 ASN 17 -1.424 7.161 5.244 125 H LEU 18 H LEU 18 0.690 6.896 0.206 126 HA LEU 18 HA LEU 18 0.054 4.129 1.119 127 1HB LEU 18 1HB LEU 18 -1.640 5.235 -0.402 128 2HB LEU 18 2HB LEU 18 -0.382 5.469 -1.603 129 HG LEU 18 HG LEU 18 -0.072 2.999 -1.789 130 1HD1 LEU 18 1HD1 LEU 18 -0.855 2.339 0.496 131 2HD1 LEU 18 2HD1 LEU 18 -1.730 1.479 -0.752 132 3HD1 LEU 18 3HD1 LEU 18 -2.488 2.833 0.070 133 1HD2 LEU 18 1HD2 LEU 18 -2.930 3.942 -2.179 134 2HD2 LEU 18 2HD2 LEU 18 -2.197 2.549 -2.967 135 3HD2 LEU 18 3HD2 LEU 18 -1.608 4.166 -3.317 136 H LYS 19 H LYS 19 1.911 5.838 -1.370 137 HA LYS 19 HA LYS 19 3.364 3.878 -2.610 138 1HB LYS 19 1HB LYS 19 4.414 6.503 -1.468 139 2HB LYS 19 2HB LYS 19 5.398 5.492 -2.511 140 1HG LYS 19 2HG LYS 19 3.708 5.635 -4.298 141 2HG LYS 19 1HG LYS 19 2.660 6.583 -3.269 142 1HD LYS 19 2HD LYS 19 5.465 7.460 -4.120 143 2HD LYS 19 1HD LYS 19 4.009 7.932 -4.969 144 1HE LYS 19 2HE LYS 19 4.689 8.635 -2.072 145 2HE LYS 19 1HE LYS 19 4.637 9.733 -3.439 146 1HZ LYS 19 1HZ LYS 19 2.212 8.352 -3.340 147 2HZ LYS 19 2HZ LYS 19 2.464 10.000 -3.102 148 3HZ LYS 19 3HZ LYS 19 2.548 8.936 -1.786 149 H THR 20 H THR 20 4.491 5.348 0.371 150 HA THR 20 HA THR 20 6.621 3.705 1.030 151 HB THR 20 HB THR 20 6.079 5.785 2.286 152 HG1 THR 20 HG1 THR 20 6.781 3.440 3.274 153 1HG2 THR 20 1HG2 THR 20 4.308 5.841 3.989 154 2HG2 THR 20 2HG2 THR 20 3.842 4.187 3.661 155 3HG2 THR 20 3HG2 THR 20 3.529 5.438 2.468 156 H HIS 21 H HIS 21 3.230 3.186 1.988 157 HA HIS 21 HA HIS 21 3.468 0.873 3.517 158 1HB HIS 21 1HB HIS 21 1.312 2.036 3.217 159 2HB HIS 21 2HB HIS 21 1.260 1.616 1.521 160 HD1 HIS 21 HD1 HIS 21 0.916 -0.024 4.838 161 HD2 HIS 21 HD2 HIS 21 0.469 -0.955 0.890 162 HE1 HIS 21 HE1 HIS 21 -0.185 -2.235 4.770 163 H ILE 22 H ILE 22 2.442 0.719 0.163 164 HA ILE 22 HA ILE 22 2.761 -1.950 -0.422 165 HB ILE 22 HB ILE 22 3.251 0.479 -2.206 166 1HG1 ILE 22 2HG1 ILE 22 0.832 -1.332 -1.730 167 2HG1 ILE 22 1HG1 ILE 22 0.995 0.327 -1.208 168 1HG2 ILE 22 1HG2 ILE 22 2.849 -2.422 -3.076 169 2HG2 ILE 22 2HG2 ILE 22 4.339 -1.512 -3.244 170 3HG2 ILE 22 3HG2 ILE 22 2.929 -1.039 -4.156 171 1HD1 ILE 22 1HD ILE 22 0.871 -0.593 -4.109 172 2HD1 ILE 22 2HD ILE 22 1.091 1.070 -3.589 173 3HD1 ILE 22 3HD ILE 22 -0.401 0.214 -3.223 174 H LYS 23 H LYS 23 5.265 0.495 -0.765 175 HA LYS 23 HA LYS 23 7.343 -1.086 -1.766 176 1HB LYS 23 1HB LYS 23 7.261 1.363 -1.701 177 2HB LYS 23 2HB LYS 23 7.435 1.363 0.032 178 1HG LYS 23 2HG LYS 23 9.649 -0.129 -0.719 179 2HG LYS 23 1HG LYS 23 9.437 0.851 -2.144 180 1HD LYS 23 2HD LYS 23 10.949 2.056 -0.692 181 2HD LYS 23 1HD LYS 23 9.422 2.920 -0.680 182 1HE LYS 23 2HE LYS 23 8.798 1.784 1.470 183 2HE LYS 23 1HE LYS 23 10.320 0.910 1.432 184 1HZ LYS 23 1HZ LYS 23 9.797 3.430 2.475 185 2HZ LYS 23 2HZ LYS 23 10.860 3.640 1.169 186 3HZ LYS 23 3HZ LYS 23 11.270 2.593 2.440 187 H THR 24 H THR 24 6.894 -0.207 1.656 188 HA THR 24 HA THR 24 8.978 -2.004 2.540 189 HB THR 24 HB THR 24 7.030 -0.243 4.121 190 HG1 THR 24 HG1 THR 24 8.331 1.151 3.300 191 1HG2 THR 24 1HG2 THR 24 9.731 -1.424 4.987 192 2HG2 THR 24 2HG2 THR 24 8.195 -2.029 5.595 193 3HG2 THR 24 3HG2 THR 24 8.691 -0.388 5.947 194 H LYS 25 H LYS 25 5.537 -2.296 2.652 195 HA LYS 25 HA LYS 25 5.754 -4.695 4.382 196 1HB LYS 25 1HB LYS 25 3.335 -3.167 3.383 197 2HB LYS 25 2HB LYS 25 3.303 -4.504 4.535 198 1HG LYS 25 2HG LYS 25 4.595 -3.280 6.163 199 2HG LYS 25 1HG LYS 25 5.000 -2.017 5.018 200 1HD LYS 25 2HD LYS 25 2.639 -1.384 4.865 201 2HD LYS 25 1HD LYS 25 2.185 -2.621 6.028 202 1HE LYS 25 2HE LYS 25 2.383 -0.443 7.148 203 2HE LYS 25 1HE LYS 25 3.701 -1.468 7.706 204 1HZ LYS 25 1HZ LYS 25 3.850 1.014 6.463 205 2HZ LYS 25 2HZ LYS 25 4.511 -0.121 5.385 206 3HZ LYS 25 3HZ LYS 25 5.131 0.010 6.962 207 H HIS 26 H HIS 26 5.519 -4.110 1.014 208 HA HIS 26 HA HIS 26 4.687 -6.969 0.679 209 1HB HIS 26 1HB HIS 26 3.791 -4.603 -1.006 210 2HB HIS 26 2HB HIS 26 3.438 -6.285 -1.368 211 HD1 HIS 26 HD1 HIS 26 2.478 -7.391 1.189 212 HD2 HIS 26 HD2 HIS 26 1.564 -3.536 0.192 213 HE1 HIS 26 HE1 HIS 26 0.476 -6.788 2.510 214 H SER 27 H SER 27 6.030 -4.356 -1.310 215 HA SER 27 HA SER 27 7.280 -5.849 -3.294 216 1HB SER 27 2HB SER 27 8.462 -3.323 -1.999 217 2HB SER 27 1HB SER 27 8.788 -3.921 -3.629 218 HG SER 27 HG SER 27 6.382 -2.983 -2.524 219 H LYS 28 H LYS 28 9.062 -4.615 -0.501 220 HA LYS 28 HA LYS 28 10.784 -7.074 -0.518 221 1HB LYS 28 1HB LYS 28 12.633 -5.577 0.276 222 2HB LYS 28 2HB LYS 28 12.036 -5.061 -1.302 223 1HG LYS 28 2HG LYS 28 10.484 -3.470 0.132 224 2HG LYS 28 1HG LYS 28 11.656 -3.774 1.401 225 1HD LYS 28 2HD LYS 28 13.482 -2.984 -0.079 226 2HD LYS 28 1HD LYS 28 12.311 -2.682 -1.358 227 1HE LYS 28 2HE LYS 28 11.072 -1.158 0.273 228 2HE LYS 28 1HE LYS 28 12.438 -1.332 1.361 229 1HZ LYS 28 1HZ LYS 28 13.423 -0.701 -1.176 230 2HZ LYS 28 2HZ LYS 28 13.482 0.228 0.247 231 3HZ LYS 28 3HZ LYS 28 12.169 0.387 -0.817 232 H GLU 29 H GLU 29 10.073 -8.244 1.085 233 HA GLU 29 HA GLU 29 9.290 -6.951 3.659 234 1HB GLU 29 1HB GLU 29 7.493 -8.167 2.344 235 2HB GLU 29 2HB GLU 29 8.416 -9.641 2.493 236 1HG GLU 29 2HG GLU 29 6.619 -9.650 4.136 237 2HG GLU 29 1HG GLU 29 8.132 -9.557 4.996 238 H LYS 30 H LYS 30 11.825 -7.178 3.279 239 HA LYS 30 HA LYS 30 13.686 -8.878 3.600 240 1HB LYS 30 1HB LYS 30 14.573 -7.642 5.696 241 2HB LYS 30 2HB LYS 30 14.166 -6.671 4.286 242 1HG LYS 30 2HG LYS 30 11.991 -6.074 5.272 243 2HG LYS 30 1HG LYS 30 12.295 -7.098 6.666 244 1HD LYS 30 2HD LYS 30 14.227 -5.690 7.299 245 2HD LYS 30 1HD LYS 30 14.035 -4.724 5.844 246 1HE LYS 30 2HE LYS 30 13.001 -3.537 7.739 247 2HE LYS 30 1HE LYS 30 11.719 -4.076 6.667 248 1HZ LYS 30 1HZ LYS 30 12.082 -4.659 9.363 249 2HZ LYS 30 2HZ LYS 30 12.255 -6.115 8.508 250 3HZ LYS 30 3HZ LYS 30 10.841 -5.188 8.332 Start of MODEL 24 1 1H LYS 1 1H LYS 1 -10.225 11.917 -3.656 2 2H LYS 1 2H LYS 1 -8.540 12.004 -3.480 3 3H LYS 1 3H LYS 1 -9.551 12.785 -2.364 4 HA LYS 1 HA LYS 1 -8.537 10.183 -2.294 5 1HB LYS 1 2HB LYS 1 -10.547 11.659 -0.526 6 2HB LYS 1 1HB LYS 1 -9.696 10.219 -0.028 7 1HG LYS 1 2HG LYS 1 -7.520 11.377 -0.291 8 2HG LYS 1 1HG LYS 1 -8.368 12.854 -0.728 9 1HD LYS 1 2HD LYS 1 -9.593 12.751 1.474 10 2HD LYS 1 1HD LYS 1 -8.665 11.322 1.890 11 1HE LYS 1 2HE LYS 1 -6.569 12.598 1.765 12 2HE LYS 1 1HE LYS 1 -7.447 14.043 1.270 13 1HZ LYS 1 1HZ LYS 1 -6.934 13.134 3.846 14 2HZ LYS 1 2HZ LYS 1 -8.612 13.026 3.607 15 3HZ LYS 1 3HZ LYS 1 -7.813 14.507 3.369 16 H THR 2 H THR 2 -11.483 8.017 -2.459 17 HA THR 2 HA THR 2 -8.902 8.584 -1.030 18 HB THR 2 HB THR 2 -10.982 6.495 -0.173 19 HG1 THR 2 HG1 THR 2 -11.212 9.157 -0.130 20 1HG2 THR 2 1HG2 THR 2 -8.649 6.435 0.872 21 2HG2 THR 2 2HG2 THR 2 -9.902 6.812 2.034 22 3HG2 THR 2 3HG2 THR 2 -8.891 8.098 1.393 23 H TYR 3 H TYR 3 -7.605 6.672 -0.693 24 HA TYR 3 HA TYR 3 -7.823 4.740 -2.984 25 1HB TYR 3 1HB TYR 3 -5.180 5.697 -1.808 26 2HB TYR 3 2HB TYR 3 -5.449 4.880 -3.341 27 HD1 TYR 3 HD1 TYR 3 -7.653 6.430 -4.563 28 HD2 TYR 3 HD2 TYR 3 -4.305 7.799 -2.325 29 HE1 TYR 3 HE1 TYR 3 -7.791 8.594 -5.688 30 HE2 TYR 3 HE2 TYR 3 -4.441 9.964 -3.460 31 HH TYR 3 HH TYR 3 -6.687 10.530 -6.103 32 H GLN 4 H GLN 4 -7.011 2.677 -2.615 33 HA GLN 4 HA GLN 4 -6.607 1.883 0.244 34 1HB GLN 4 1HB GLN 4 -8.953 1.396 -0.542 35 2HB GLN 4 2HB GLN 4 -8.289 0.431 -1.857 36 1HG GLN 4 2HG GLN 4 -7.332 -1.171 -0.255 37 2HG GLN 4 1HG GLN 4 -7.806 -0.150 1.097 38 1HE2 GLN 4 2HE2 GLN 4 -9.664 -0.886 2.077 39 2HE2 GLN 4 1HE2 GLN 4 -10.931 -1.703 1.297 40 H CYS 5 H CYS 5 -5.529 -0.343 0.357 41 HA CYS 5 HA CYS 5 -3.290 -0.392 -1.534 42 1HB CYS 5 1HB CYS 5 -2.887 -0.750 0.861 43 2HB CYS 5 2HB CYS 5 -4.011 -2.109 0.866 44 H GLN 6 H GLN 6 -2.672 -2.431 -2.600 45 HA GLN 6 HA GLN 6 -5.050 -4.105 -3.369 46 1HB GLN 6 1HB GLN 6 -2.740 -3.504 -5.238 47 2HB GLN 6 2HB GLN 6 -4.319 -4.129 -5.646 48 1HG GLN 6 2HG GLN 6 -4.659 -1.935 -6.311 49 2HG GLN 6 1HG GLN 6 -5.112 -1.734 -4.624 50 1HE2 GLN 6 1HE2 GLN 6 -4.093 0.161 -3.787 51 2HE2 GLN 6 2HE2 GLN 6 -2.523 0.634 -4.186 52 H TYR 7 H TYR 7 -3.095 -4.607 -1.308 53 HA TYR 7 HA TYR 7 -2.079 -7.219 -2.300 54 1HB TYR 7 1HB TYR 7 -0.497 -5.052 -0.905 55 2HB TYR 7 2HB TYR 7 0.034 -6.728 -0.837 56 HD1 TYR 7 HD1 TYR 7 -0.127 -7.921 -3.317 57 HD2 TYR 7 HD2 TYR 7 0.528 -3.767 -2.606 58 HE1 TYR 7 HE1 TYR 7 0.903 -7.704 -5.523 59 HE2 TYR 7 HE2 TYR 7 1.560 -3.562 -4.811 60 HH TYR 7 HH TYR 7 2.253 -6.344 -6.834 61 H CYS 8 H CYS 8 -2.782 -5.277 0.587 62 HA CYS 8 HA CYS 8 -3.157 -7.851 2.081 63 1HB CYS 8 1HB CYS 8 -2.853 -6.539 4.114 64 2HB CYS 8 2HB CYS 8 -1.477 -6.474 3.063 65 H GLU 9 H GLU 9 -4.520 -4.591 2.175 66 HA GLU 9 HA GLU 9 -7.185 -4.936 1.681 67 1HB GLU 9 1HB GLU 9 -7.414 -6.683 3.473 68 2HB GLU 9 2HB GLU 9 -6.651 -5.618 4.638 69 1HG GLU 9 2HG GLU 9 -8.626 -4.044 4.362 70 2HG GLU 9 1HG GLU 9 -9.334 -5.181 3.226 71 H LEU 10 H LEU 10 -5.090 -3.811 4.257 72 HA LEU 10 HA LEU 10 -6.039 -1.620 5.382 73 1HB LEU 10 1HB LEU 10 -3.755 -2.412 5.652 74 2HB LEU 10 2HB LEU 10 -3.304 -1.834 4.048 75 HG LEU 10 HG LEU 10 -4.395 0.204 6.000 76 1HD1 LEU 10 1HD1 LEU 10 -1.545 -0.908 6.096 77 2HD1 LEU 10 2HD1 LEU 10 -2.755 -1.115 7.349 78 3HD1 LEU 10 3HD1 LEU 10 -2.135 0.486 6.995 79 1HD2 LEU 10 1HD2 LEU 10 -3.695 0.829 3.629 80 2HD2 LEU 10 2HD2 LEU 10 -2.091 0.222 3.978 81 3HD2 LEU 10 3HD2 LEU 10 -2.701 1.619 4.837 82 H ARG 11 H ARG 11 -6.299 0.552 5.122 83 HA ARG 11 HA ARG 11 -6.692 1.510 2.314 84 1HB ARG 11 1HB ARG 11 -8.760 1.365 3.603 85 2HB ARG 11 2HB ARG 11 -8.045 2.244 4.940 86 1HG ARG 11 2HG ARG 11 -7.819 4.256 3.396 87 2HG ARG 11 1HG ARG 11 -8.689 3.356 2.166 88 1HD ARG 11 2HD ARG 11 -9.772 3.908 4.965 89 2HD ARG 11 1HD ARG 11 -10.134 4.914 3.567 90 HE ARG 11 HE ARG 11 -10.873 2.016 3.738 91 1HH1 ARG 11 2HH1 ARG 11 -10.908 4.434 1.543 92 2HH1 ARG 11 1HH1 ARG 11 -12.625 4.498 1.301 93 1HH2 ARG 11 1HH2 ARG 11 -13.277 2.407 4.036 94 2HH2 ARG 11 2HH2 ARG 11 -13.998 3.317 2.750 95 H SER 12 H SER 12 -6.125 3.650 1.824 96 HA SER 12 HA SER 12 -4.126 4.964 3.606 97 1HB SER 12 2HB SER 12 -2.887 5.571 1.472 98 2HB SER 12 1HB SER 12 -3.019 3.816 1.639 99 HG SER 12 HG SER 12 -4.127 3.846 -0.122 100 H ALA 13 H ALA 13 -3.802 7.313 2.388 101 HA ALA 13 HA ALA 13 -6.573 8.457 2.181 102 1HB ALA 13 1HB ALA 13 -5.607 10.530 3.122 103 2HB ALA 13 2HB ALA 13 -4.028 9.768 3.217 104 3HB ALA 13 3HB ALA 13 -5.348 9.180 4.214 105 H ASP 14 H ASP 14 -3.264 9.317 1.322 106 HA ASP 14 HA ASP 14 -4.205 10.095 -1.409 107 1HB ASP 14 1HB ASP 14 -2.090 11.528 0.252 108 2HB ASP 14 2HB ASP 14 -2.641 11.990 -1.351 109 H SER 15 H SER 15 -2.216 10.474 -2.870 110 HA SER 15 HA SER 15 -0.677 7.936 -2.851 111 1HB SER 15 2HB SER 15 -1.951 8.553 -4.906 112 2HB SER 15 1HB SER 15 -0.981 10.026 -5.064 113 HG SER 15 HG SER 15 0.562 8.853 -5.828 114 H SER 16 H SER 16 0.089 9.612 -0.970 115 HA SER 16 HA SER 16 2.828 10.534 -1.735 116 1HB SER 16 2HB SER 16 2.564 12.388 -0.057 117 2HB SER 16 1HB SER 16 1.250 12.494 -1.233 118 HG SER 16 HG SER 16 1.133 12.001 1.397 119 H ASN 17 H ASN 17 0.590 9.040 0.336 120 HA ASN 17 HA ASN 17 2.642 8.040 2.230 121 1HB ASN 17 1HB ASN 17 0.565 7.547 3.653 122 2HB ASN 17 2HB ASN 17 0.897 9.242 3.359 123 1HD2 ASN 17 2HD2 ASN 17 -0.360 10.238 1.424 124 2HD2 ASN 17 1HD2 ASN 17 -1.939 9.694 1.217 125 H LEU 18 H LEU 18 -0.229 6.900 0.364 126 HA LEU 18 HA LEU 18 -0.151 4.210 0.907 127 1HB LEU 18 1HB LEU 18 -1.793 5.242 -0.698 128 2HB LEU 18 2HB LEU 18 -0.489 5.584 -1.831 129 HG LEU 18 HG LEU 18 -0.124 3.143 -2.166 130 1HD1 LEU 18 1HD1 LEU 18 -0.944 2.319 0.050 131 2HD1 LEU 18 2HD1 LEU 18 -1.757 1.511 -1.273 132 3HD1 LEU 18 3HD1 LEU 18 -2.579 2.781 -0.388 133 1HD2 LEU 18 1HD2 LEU 18 -3.006 4.035 -2.570 134 2HD2 LEU 18 2HD2 LEU 18 -2.212 2.723 -3.429 135 3HD2 LEU 18 3HD2 LEU 18 -1.670 4.378 -3.656 136 H LYS 19 H LYS 19 1.949 5.855 -1.352 137 HA LYS 19 HA LYS 19 3.365 3.709 -2.434 138 1HB LYS 19 1HB LYS 19 4.370 6.452 -1.577 139 2HB LYS 19 2HB LYS 19 5.323 5.345 -2.549 140 1HG LYS 19 2HG LYS 19 3.404 5.295 -4.227 141 2HG LYS 19 1HG LYS 19 2.613 6.549 -3.286 142 1HD LYS 19 2HD LYS 19 4.562 8.054 -3.628 143 2HD LYS 19 1HD LYS 19 5.381 6.790 -4.532 144 1HE LYS 19 2HE LYS 19 3.490 6.795 -6.192 145 2HE LYS 19 1HE LYS 19 2.757 8.132 -5.312 146 1HZ LYS 19 1HZ LYS 19 4.743 8.222 -7.257 147 2HZ LYS 19 2HZ LYS 19 5.434 8.767 -5.807 148 3HZ LYS 19 3HZ LYS 19 4.033 9.513 -6.415 149 H THR 20 H THR 20 4.391 5.559 0.436 150 HA THR 20 HA THR 20 6.505 3.922 1.251 151 HB THR 20 HB THR 20 5.622 6.251 2.305 152 HG1 THR 20 HG1 THR 20 7.353 5.692 3.342 153 1HG2 THR 20 1HG2 THR 20 3.508 5.164 3.461 154 2HG2 THR 20 2HG2 THR 20 4.633 5.954 4.538 155 3HG2 THR 20 3HG2 THR 20 4.637 4.208 4.394 156 H HIS 21 H HIS 21 3.059 3.530 2.056 157 HA HIS 21 HA HIS 21 3.339 1.365 3.874 158 1HB HIS 21 1HB HIS 21 1.125 2.338 3.600 159 2HB HIS 21 2HB HIS 21 1.101 2.015 1.879 160 HD1 HIS 21 HD1 HIS 21 1.016 0.065 5.094 161 HD2 HIS 21 HD2 HIS 21 0.169 -0.459 1.132 162 HE1 HIS 21 HE1 HIS 21 -0.063 -2.154 4.897 163 H ILE 22 H ILE 22 2.489 1.105 0.461 164 HA ILE 22 HA ILE 22 2.824 -1.626 0.077 165 HB ILE 22 HB ILE 22 3.431 0.638 -1.890 166 1HG1 ILE 22 2HG1 ILE 22 0.866 -0.987 -1.509 167 2HG1 ILE 22 1HG1 ILE 22 1.091 0.612 -0.822 168 1HG2 ILE 22 1HG2 ILE 22 2.980 -1.087 -3.653 169 2HG2 ILE 22 2HG2 ILE 22 2.768 -2.306 -2.410 170 3HG2 ILE 22 3HG2 ILE 22 4.339 -1.569 -2.666 171 1HD1 ILE 22 1HD ILE 22 1.164 -0.027 -3.800 172 2HD1 ILE 22 2HD ILE 22 1.422 1.560 -3.092 173 3HD1 ILE 22 3HD ILE 22 -0.139 0.768 -2.939 174 H LYS 23 H LYS 23 5.249 0.776 -0.807 175 HA LYS 23 HA LYS 23 7.408 -0.692 -1.528 176 1HB LYS 23 1HB LYS 23 7.353 1.793 0.209 177 2HB LYS 23 2HB LYS 23 8.807 1.178 -0.563 178 1HG LYS 23 2HG LYS 23 7.857 1.482 -2.783 179 2HG LYS 23 1HG LYS 23 6.265 1.817 -2.152 180 1HD LYS 23 2HD LYS 23 7.189 3.952 -2.725 181 2HD LYS 23 1HD LYS 23 7.304 3.877 -0.983 182 1HE LYS 23 2HE LYS 23 9.418 4.721 -1.822 183 2HE LYS 23 1HE LYS 23 9.717 3.088 -1.254 184 1HZ LYS 23 1HZ LYS 23 8.897 2.962 -3.926 185 2HZ LYS 23 2HZ LYS 23 10.399 2.539 -3.256 186 3HZ LYS 23 3HZ LYS 23 10.125 4.126 -3.796 187 H THR 24 H THR 24 6.361 -0.356 1.793 188 HA THR 24 HA THR 24 8.722 -1.827 2.749 189 HB THR 24 HB THR 24 6.507 -0.524 4.404 190 HG1 THR 24 HG1 THR 24 7.371 1.053 3.305 191 1HG2 THR 24 1HG2 THR 24 8.306 -0.396 6.116 192 2HG2 THR 24 2HG2 THR 24 9.467 -1.104 5.003 193 3HG2 THR 24 3HG2 THR 24 8.153 -2.078 5.643 194 H LYS 25 H LYS 25 5.275 -2.256 2.946 195 HA LYS 25 HA LYS 25 5.661 -4.868 4.297 196 1HB LYS 25 1HB LYS 25 3.158 -3.317 3.588 197 2HB LYS 25 2HB LYS 25 3.157 -4.882 4.395 198 1HG LYS 25 2HG LYS 25 4.573 -3.927 6.220 199 2HG LYS 25 1HG LYS 25 4.570 -2.375 5.413 200 1HD LYS 25 2HD LYS 25 2.909 -2.380 7.227 201 2HD LYS 25 1HD LYS 25 2.109 -2.221 5.679 202 1HE LYS 25 2HE LYS 25 1.521 -4.636 5.713 203 2HE LYS 25 1HE LYS 25 2.398 -4.847 7.223 204 1HZ LYS 25 1HZ LYS 25 -0.235 -4.047 6.834 205 2HZ LYS 25 2HZ LYS 25 0.590 -2.728 7.511 206 3HZ LYS 25 3HZ LYS 25 0.601 -4.234 8.300 207 H HIS 26 H HIS 26 5.271 -3.863 1.081 208 HA HIS 26 HA HIS 26 4.603 -6.662 0.272 209 1HB HIS 26 1HB HIS 26 3.694 -4.106 -1.126 210 2HB HIS 26 2HB HIS 26 3.278 -5.752 -1.574 211 HD1 HIS 26 HD1 HIS 26 2.420 -6.939 1.014 212 HD2 HIS 26 HD2 HIS 26 1.432 -3.088 0.083 213 HE1 HIS 26 HE1 HIS 26 0.453 -6.387 2.390 214 H SER 27 H SER 27 6.134 -3.676 -0.551 215 HA SER 27 HA SER 27 7.987 -3.080 -1.804 216 1HB SER 27 2HB SER 27 9.116 -4.877 -0.362 217 2HB SER 27 1HB SER 27 8.741 -6.069 -1.614 218 HG SER 27 HG SER 27 10.370 -5.337 -2.659 219 H LYS 28 H LYS 28 5.637 -3.561 -2.996 220 HA LYS 28 HA LYS 28 4.619 -4.735 -4.914 221 1HB LYS 28 1HB LYS 28 4.726 -2.824 -6.543 222 2HB LYS 28 2HB LYS 28 4.351 -2.345 -4.892 223 1HG LYS 28 2HG LYS 28 6.663 -1.644 -4.509 224 2HG LYS 28 1HG LYS 28 7.166 -2.193 -6.085 225 1HD LYS 28 2HD LYS 28 5.150 0.020 -5.524 226 2HD LYS 28 1HD LYS 28 6.809 0.257 -6.034 227 1HE LYS 28 2HE LYS 28 4.591 -1.054 -7.683 228 2HE LYS 28 1HE LYS 28 5.348 0.495 -7.979 229 1HZ LYS 28 1HZ LYS 28 7.369 -1.416 -7.828 230 2HZ LYS 28 2HZ LYS 28 6.873 -0.501 -9.166 231 3HZ LYS 28 3HZ LYS 28 6.164 -2.013 -8.861 232 H GLU 29 H GLU 29 6.198 -6.538 -5.089 233 HA GLU 29 HA GLU 29 7.882 -7.764 -6.234 234 1HB GLU 29 1HB GLU 29 5.684 -7.016 -8.211 235 2HB GLU 29 2HB GLU 29 6.800 -8.349 -8.466 236 1HG GLU 29 2HG GLU 29 5.970 -9.585 -6.606 237 2HG GLU 29 1HG GLU 29 5.224 -8.185 -5.865 238 H LYS 30 H LYS 30 9.027 -5.536 -5.950 239 HA LYS 30 HA LYS 30 10.185 -4.590 -8.531 240 1HB LYS 30 1HB LYS 30 9.186 -2.839 -7.101 241 2HB LYS 30 2HB LYS 30 10.151 -3.374 -5.729 242 1HG LYS 30 2HG LYS 30 12.231 -2.773 -7.069 243 2HG LYS 30 1HG LYS 30 11.169 -2.108 -8.302 244 1HD LYS 30 2HD LYS 30 10.219 -0.515 -6.686 245 2HD LYS 30 1HD LYS 30 11.147 -1.237 -5.381 246 1HE LYS 30 2HE LYS 30 13.263 -0.590 -6.545 247 2HE LYS 30 1HE LYS 30 12.318 0.184 -7.812 248 1HZ LYS 30 1HZ LYS 30 11.407 1.112 -5.337 249 2HZ LYS 30 2HZ LYS 30 12.185 1.976 -6.574 250 3HZ LYS 30 3HZ LYS 30 13.101 1.227 -5.357 Start of MODEL 25 1 1H LYS 1 1H LYS 1 -10.204 1.384 -7.006 2 2H LYS 1 2H LYS 1 -9.616 1.742 -8.557 3 3H LYS 1 3H LYS 1 -11.275 1.887 -8.224 4 HA LYS 1 HA LYS 1 -9.266 3.820 -7.989 5 1HB LYS 1 2HB LYS 1 -12.218 3.838 -7.185 6 2HB LYS 1 1HB LYS 1 -11.220 5.269 -7.379 7 1HG LYS 1 2HG LYS 1 -10.855 4.721 -9.769 8 2HG LYS 1 1HG LYS 1 -11.768 3.238 -9.590 9 1HD LYS 1 2HD LYS 1 -13.193 4.962 -10.601 10 2HD LYS 1 1HD LYS 1 -13.811 4.509 -9.029 11 1HE LYS 1 2HE LYS 1 -13.857 6.980 -9.373 12 2HE LYS 1 1HE LYS 1 -12.818 6.565 -8.023 13 1HZ LYS 1 1HZ LYS 1 -11.151 7.550 -9.040 14 2HZ LYS 1 2HZ LYS 1 -12.182 7.984 -10.321 15 3HZ LYS 1 3HZ LYS 1 -11.308 6.529 -10.389 16 H THR 2 H THR 2 -9.401 5.429 -6.197 17 HA THR 2 HA THR 2 -9.272 6.123 -3.959 18 HB THR 2 HB THR 2 -9.637 3.156 -3.080 19 HG1 THR 2 HG1 THR 2 -11.711 4.831 -2.717 20 1HG2 THR 2 1HG2 THR 2 -8.778 4.711 -1.239 21 2HG2 THR 2 2HG2 THR 2 -10.407 4.147 -0.977 22 3HG2 THR 2 3HG2 THR 2 -10.141 5.771 -1.588 23 H TYR 3 H TYR 3 -7.682 5.795 -2.167 24 HA TYR 3 HA TYR 3 -5.107 4.744 -3.271 25 1HB TYR 3 1HB TYR 3 -5.697 6.934 -1.227 26 2HB TYR 3 2HB TYR 3 -4.082 6.336 -1.543 27 HD1 TYR 3 HD1 TYR 3 -7.028 7.930 -3.223 28 HD2 TYR 3 HD2 TYR 3 -2.849 7.115 -3.417 29 HE1 TYR 3 HE1 TYR 3 -6.827 9.398 -5.170 30 HE2 TYR 3 HE2 TYR 3 -2.655 8.577 -5.361 31 HH TYR 3 HH TYR 3 -3.721 9.834 -6.842 32 H GLN 4 H GLN 4 -6.000 2.784 -2.706 33 HA GLN 4 HA GLN 4 -5.618 1.974 0.137 34 1HB GLN 4 1HB GLN 4 -8.027 1.862 -0.639 35 2HB GLN 4 2HB GLN 4 -7.537 0.785 -1.946 36 1HG GLN 4 2HG GLN 4 -6.846 -0.932 -0.297 37 2HG GLN 4 1HG GLN 4 -7.218 0.160 1.030 38 1HE2 GLN 4 2HE2 GLN 4 -9.196 -0.273 1.931 39 2HE2 GLN 4 1HE2 GLN 4 -10.536 -0.922 1.116 40 H CYS 5 H CYS 5 -5.095 -0.481 0.118 41 HA CYS 5 HA CYS 5 -2.864 -0.881 -1.801 42 1HB CYS 5 1HB CYS 5 -2.461 -0.997 0.639 43 2HB CYS 5 2HB CYS 5 -3.612 -2.329 0.728 44 H GLN 6 H GLN 6 -2.534 -2.916 -2.785 45 HA GLN 6 HA GLN 6 -5.030 -4.516 -3.237 46 1HB GLN 6 1HB GLN 6 -4.165 -2.923 -5.121 47 2HB GLN 6 2HB GLN 6 -2.831 -4.039 -5.293 48 1HG GLN 6 2HG GLN 6 -4.573 -4.588 -6.928 49 2HG GLN 6 1HG GLN 6 -4.487 -5.899 -5.763 50 1HE2 GLN 6 2HE2 GLN 6 -6.486 -6.512 -4.949 51 2HE2 GLN 6 1HE2 GLN 6 -7.861 -5.518 -4.878 52 H TYR 7 H TYR 7 -3.113 -4.967 -1.271 53 HA TYR 7 HA TYR 7 -2.069 -7.648 -2.058 54 1HB TYR 7 1HB TYR 7 -0.625 -5.479 -0.475 55 2HB TYR 7 2HB TYR 7 -0.084 -7.148 -0.530 56 HD1 TYR 7 HD1 TYR 7 0.122 -8.172 -2.973 57 HD2 TYR 7 HD2 TYR 7 0.258 -3.997 -2.123 58 HE1 TYR 7 HE1 TYR 7 1.268 -7.779 -5.090 59 HE2 TYR 7 HE2 TYR 7 1.411 -3.612 -4.253 60 HH TYR 7 HH TYR 7 2.132 -6.285 -6.476 61 H CYS 8 H CYS 8 -2.732 -5.468 0.622 62 HA CYS 8 HA CYS 8 -3.714 -7.782 2.260 63 1HB CYS 8 1HB CYS 8 -3.176 -6.420 4.212 64 2HB CYS 8 2HB CYS 8 -1.767 -6.661 3.224 65 H GLU 9 H GLU 9 -4.171 -4.370 1.655 66 HA GLU 9 HA GLU 9 -6.245 -3.387 0.850 67 1HB GLU 9 1HB GLU 9 -7.576 -5.541 1.234 68 2HB GLU 9 2HB GLU 9 -7.692 -5.124 2.939 69 1HG GLU 9 2HG GLU 9 -8.843 -2.961 2.256 70 2HG GLU 9 1HG GLU 9 -8.759 -3.496 0.590 71 H LEU 10 H LEU 10 -4.529 -2.141 2.128 72 HA LEU 10 HA LEU 10 -5.650 -1.025 4.665 73 1HB LEU 10 1HB LEU 10 -3.304 -1.906 4.788 74 2HB LEU 10 2HB LEU 10 -2.829 -0.847 3.463 75 HG LEU 10 HG LEU 10 -4.060 0.351 5.975 76 1HD1 LEU 10 1HD1 LEU 10 -1.766 0.594 6.916 77 2HD1 LEU 10 2HD1 LEU 10 -1.101 -0.338 5.588 78 3HD1 LEU 10 3HD1 LEU 10 -2.173 -1.104 6.749 79 1HD2 LEU 10 1HD2 LEU 10 -1.939 1.372 4.011 80 2HD2 LEU 10 2HD2 LEU 10 -2.628 2.286 5.343 81 3HD2 LEU 10 3HD2 LEU 10 -3.620 1.865 3.973 82 H ARG 11 H ARG 11 -6.344 1.072 4.585 83 HA ARG 11 HA ARG 11 -6.044 2.527 1.983 84 1HB ARG 11 1HB ARG 11 -8.360 1.861 2.365 85 2HB ARG 11 2HB ARG 11 -8.332 2.519 3.987 86 1HG ARG 11 2HG ARG 11 -8.050 4.824 3.075 87 2HG ARG 11 1HG ARG 11 -7.985 4.181 1.443 88 1HD ARG 11 2HD ARG 11 -10.294 3.482 1.548 89 2HD ARG 11 1HD ARG 11 -10.375 3.749 3.288 90 HE ARG 11 HE ARG 11 -10.049 6.203 2.787 91 1HH1 ARG 11 1HH2 ARG 11 -12.276 4.286 1.233 92 2HH1 ARG 11 2HH2 ARG 11 -12.626 5.407 -0.039 93 1HH2 ARG 11 2HH1 ARG 11 -9.993 7.541 0.820 94 2HH2 ARG 11 1HH1 ARG 11 -11.302 7.287 -0.283 95 H SER 12 H SER 12 -5.664 4.614 1.937 96 HA SER 12 HA SER 12 -4.746 5.967 4.445 97 1HB SER 12 2HB SER 12 -3.670 6.231 1.574 98 2HB SER 12 1HB SER 12 -3.066 7.129 2.980 99 HG SER 12 HG SER 12 -2.519 4.620 2.230 100 H ALA 13 H ALA 13 -5.956 6.294 1.226 101 HA ALA 13 HA ALA 13 -8.032 7.383 0.606 102 1HB ALA 13 1HB ALA 13 -8.686 9.553 1.619 103 2HB ALA 13 2HB ALA 13 -7.253 9.564 2.620 104 3HB ALA 13 3HB ALA 13 -8.508 8.356 2.889 105 H ASP 14 H ASP 14 -5.018 8.926 1.367 106 HA ASP 14 HA ASP 14 -4.976 10.281 -1.305 107 1HB ASP 14 1HB ASP 14 -3.724 11.250 1.302 108 2HB ASP 14 2HB ASP 14 -3.743 12.118 -0.227 109 H SER 15 H SER 15 -2.566 11.047 -1.633 110 HA SER 15 HA SER 15 -0.809 8.619 -1.462 111 1HB SER 15 2HB SER 15 -1.775 9.755 -3.763 112 2HB SER 15 1HB SER 15 -0.322 10.728 -3.565 113 HG SER 15 HG SER 15 0.896 9.023 -3.720 114 H SER 16 H SER 16 1.931 10.880 -0.373 115 HA SER 16 HA SER 16 1.313 8.385 -1.901 116 1HB SER 16 2HB SER 16 3.942 9.947 -1.571 117 2HB SER 16 1HB SER 16 3.790 8.420 -2.451 118 HG SER 16 HG SER 16 1.889 9.760 -3.404 119 H ASN 17 H ASN 17 0.626 8.680 0.720 120 HA ASN 17 HA ASN 17 2.616 7.573 2.535 121 1HB ASN 17 1HB ASN 17 -0.453 7.559 2.765 122 2HB ASN 17 2HB ASN 17 0.680 7.374 4.100 123 1HD2 ASN 17 1HD2 ASN 17 1.205 9.270 5.190 124 2HD2 ASN 17 2HD2 ASN 17 0.968 10.837 4.585 125 H LEU 18 H LEU 18 -0.053 6.535 0.574 126 HA LEU 18 HA LEU 18 -0.088 3.770 1.143 127 1HB LEU 18 1HB LEU 18 -1.854 4.984 -0.174 128 2HB LEU 18 2HB LEU 18 -0.680 5.297 -1.448 129 HG LEU 18 HG LEU 18 -0.466 2.784 -1.756 130 1HD1 LEU 18 1HD1 LEU 18 -2.950 2.762 0.018 131 2HD1 LEU 18 2HD1 LEU 18 -1.388 2.111 0.479 132 3HD1 LEU 18 3HD1 LEU 18 -2.280 1.378 -0.839 133 1HD2 LEU 18 1HD2 LEU 18 -2.573 2.694 -3.056 134 2HD2 LEU 18 2HD2 LEU 18 -1.777 4.244 -3.240 135 3HD2 LEU 18 3HD2 LEU 18 -3.168 4.097 -2.182 136 H LYS 19 H LYS 19 1.606 5.526 -1.424 137 HA LYS 19 HA LYS 19 2.974 3.478 -2.706 138 1HB LYS 19 1HB LYS 19 3.104 5.941 -3.284 139 2HB LYS 19 2HB LYS 19 4.136 6.198 -1.900 140 1HG LYS 19 2HG LYS 19 5.571 6.040 -3.841 141 2HG LYS 19 1HG LYS 19 5.807 4.584 -2.900 142 1HD LYS 19 2HD LYS 19 4.323 3.311 -4.416 143 2HD LYS 19 1HD LYS 19 3.921 4.773 -5.298 144 1HE LYS 19 2HE LYS 19 5.644 3.521 -6.531 145 2HE LYS 19 1HE LYS 19 6.361 4.999 -5.913 146 1HZ LYS 19 1HZ LYS 19 7.834 3.800 -4.837 147 2HZ LYS 19 2HZ LYS 19 7.141 2.378 -5.453 148 3HZ LYS 19 3HZ LYS 19 6.611 3.005 -3.966 149 H THR 20 H THR 20 4.178 5.335 0.044 150 HA THR 20 HA THR 20 6.465 3.914 0.715 151 HB THR 20 HB THR 20 4.446 5.244 2.642 152 HG1 THR 20 HG1 THR 20 5.081 6.646 1.077 153 1HG2 THR 20 1HG2 THR 20 6.341 3.919 3.774 154 2HG2 THR 20 2HG2 THR 20 6.457 5.649 4.025 155 3HG2 THR 20 3HG2 THR 20 7.489 4.872 2.839 156 H HIS 21 H HIS 21 3.201 3.343 2.098 157 HA HIS 21 HA HIS 21 3.689 1.085 3.629 158 1HB HIS 21 1HB HIS 21 1.444 2.022 3.613 159 2HB HIS 21 2HB HIS 21 1.248 1.780 1.895 160 HD1 HIS 21 HD1 HIS 21 1.572 -0.329 4.989 161 HD2 HIS 21 HD2 HIS 21 0.231 -0.632 1.142 162 HE1 HIS 21 HE1 HIS 21 0.490 -2.546 4.800 163 H ILE 22 H ILE 22 2.455 0.835 0.328 164 HA ILE 22 HA ILE 22 2.720 -1.793 -0.289 165 HB ILE 22 HB ILE 22 3.498 0.535 -2.103 166 1HG1 ILE 22 2HG1 ILE 22 1.195 0.775 -1.174 167 2HG1 ILE 22 1HG1 ILE 22 1.186 0.531 -2.898 168 1HG2 ILE 22 1HG2 ILE 22 2.708 -2.306 -2.848 169 2HG2 ILE 22 2HG2 ILE 22 4.285 -1.577 -3.082 170 3HG2 ILE 22 3HG2 ILE 22 2.909 -0.990 -3.992 171 1HD1 ILE 22 1HD ILE 22 0.620 -1.618 -0.813 172 2HD1 ILE 22 2HD ILE 22 0.585 -1.862 -2.552 173 3HD1 ILE 22 3HD ILE 22 -0.571 -0.789 -1.794 174 H LYS 23 H LYS 23 5.365 0.476 -0.856 175 HA LYS 23 HA LYS 23 7.304 -1.424 -1.628 176 1HB LYS 23 1HB LYS 23 7.672 1.300 -0.294 177 2HB LYS 23 2HB LYS 23 8.955 0.430 -1.105 178 1HG LYS 23 2HG LYS 23 6.342 1.283 -2.462 179 2HG LYS 23 1HG LYS 23 7.803 2.231 -2.514 180 1HD LYS 23 2HD LYS 23 7.657 -0.645 -3.538 181 2HD LYS 23 1HD LYS 23 7.379 0.748 -4.549 182 1HE LYS 23 2HE LYS 23 9.663 1.612 -3.970 183 2HE LYS 23 1HE LYS 23 9.957 0.153 -3.033 184 1HZ LYS 23 1HZ LYS 23 9.010 -0.605 -5.547 185 2HZ LYS 23 2HZ LYS 23 10.543 -0.875 -4.867 186 3HZ LYS 23 3HZ LYS 23 10.253 0.529 -5.772 187 H THR 24 H THR 24 6.689 -0.278 1.656 188 HA THR 24 HA THR 24 8.928 -1.901 2.645 189 HB THR 24 HB THR 24 8.278 -0.895 4.905 190 HG1 THR 24 HG1 THR 24 6.046 -0.496 3.404 191 1HG2 THR 24 1HG2 THR 24 8.290 1.160 2.611 192 2HG2 THR 24 2HG2 THR 24 9.749 0.439 3.280 193 3HG2 THR 24 3HG2 THR 24 8.737 1.469 4.277 194 H LYS 25 H LYS 25 5.498 -2.176 2.724 195 HA LYS 25 HA LYS 25 5.592 -4.525 4.515 196 1HB LYS 25 1HB LYS 25 3.281 -2.986 3.248 197 2HB LYS 25 2HB LYS 25 3.053 -4.384 4.291 198 1HG LYS 25 2HG LYS 25 4.536 -1.857 5.133 199 2HG LYS 25 1HG LYS 25 2.845 -2.158 5.478 200 1HD LYS 25 2HD LYS 25 3.486 -4.264 6.696 201 2HD LYS 25 1HD LYS 25 5.178 -3.873 6.446 202 1HE LYS 25 2HE LYS 25 4.918 -1.769 7.693 203 2HE LYS 25 1HE LYS 25 3.206 -2.098 7.921 204 1HZ LYS 25 1HZ LYS 25 3.698 -3.292 9.673 205 2HZ LYS 25 2HZ LYS 25 5.352 -2.973 9.458 206 3HZ LYS 25 3HZ LYS 25 4.650 -4.343 8.741 207 H HIS 26 H HIS 26 5.299 -3.768 1.163 208 HA HIS 26 HA HIS 26 4.960 -6.686 0.560 209 1HB HIS 26 1HB HIS 26 3.761 -4.392 -1.056 210 2HB HIS 26 2HB HIS 26 3.555 -6.107 -1.351 211 HD1 HIS 26 HD1 HIS 26 2.641 -7.258 1.159 212 HD2 HIS 26 HD2 HIS 26 1.586 -3.421 0.236 213 HE1 HIS 26 HE1 HIS 26 0.637 -6.748 2.517 214 H SER 27 H SER 27 7.327 -5.035 0.781 215 HA SER 27 HA SER 27 8.714 -4.078 -1.286 216 1HB SER 27 2HB SER 27 9.703 -4.556 0.952 217 2HB SER 27 1HB SER 27 9.794 -6.273 0.536 218 HG SER 27 HG SER 27 11.503 -5.841 -0.577 219 H LYS 28 H LYS 28 7.954 -7.492 -1.113 220 HA LYS 28 HA LYS 28 9.481 -8.063 -3.597 221 1HB LYS 28 1HB LYS 28 7.863 -10.072 -1.992 222 2HB LYS 28 2HB LYS 28 9.258 -10.375 -3.017 223 1HG LYS 28 2HG LYS 28 9.326 -8.881 -0.349 224 2HG LYS 28 1HG LYS 28 9.793 -10.540 -0.589 225 1HD LYS 28 2HD LYS 28 11.146 -8.243 -2.063 226 2HD LYS 28 1HD LYS 28 11.699 -8.835 -0.514 227 1HE LYS 28 2HE LYS 28 11.451 -10.591 -3.001 228 2HE LYS 28 1HE LYS 28 12.944 -9.885 -2.409 229 1HZ LYS 28 1HZ LYS 28 11.703 -11.165 -0.265 230 2HZ LYS 28 2HZ LYS 28 13.164 -11.557 -1.034 231 3HZ LYS 28 3HZ LYS 28 11.708 -12.245 -1.576 232 H GLU 29 H GLU 29 8.427 -9.348 -5.293 233 HA GLU 29 HA GLU 29 5.573 -8.568 -5.694 234 1HB GLU 29 1HB GLU 29 7.179 -7.427 -7.222 235 2HB GLU 29 2HB GLU 29 7.779 -8.984 -7.752 236 1HG GLU 29 2HG GLU 29 5.496 -9.540 -8.647 237 2HG GLU 29 1HG GLU 29 4.940 -7.946 -8.155 238 H LYS 30 H LYS 30 4.741 -11.985 -6.521 239 HA LYS 30 HA LYS 30 3.884 -9.114 -6.413 240 1HB LYS 30 1HB LYS 30 3.328 -10.279 -8.540 241 2HB LYS 30 2HB LYS 30 2.512 -11.545 -7.632 242 1HG LYS 30 2HG LYS 30 0.909 -9.845 -6.726 243 2HG LYS 30 1HG LYS 30 1.729 -8.596 -7.650 244 1HD LYS 30 2HD LYS 30 1.108 -9.715 -9.762 245 2HD LYS 30 1HD LYS 30 0.386 -11.049 -8.873 246 1HE LYS 30 2HE LYS 30 -1.263 -9.490 -7.848 247 2HE LYS 30 1HE LYS 30 -0.534 -8.145 -8.714 248 1HZ LYS 30 1HZ LYS 30 -1.091 -10.159 -10.560 249 2HZ LYS 30 2HZ LYS 30 -1.787 -8.615 -10.436 250 3HZ LYS 30 3HZ LYS 30 -2.482 -9.928 -9.611 Start of MODEL 26 1 1H LYS 1 1H LYS 1 -11.807 4.792 -7.550 2 2H LYS 1 2H LYS 1 -11.821 3.595 -6.347 3 3H LYS 1 3H LYS 1 -10.561 4.733 -6.396 4 HA LYS 1 HA LYS 1 -12.950 6.159 -6.278 5 1HB LYS 1 2HB LYS 1 -13.948 4.070 -5.332 6 2HB LYS 1 1HB LYS 1 -12.660 3.972 -4.152 7 1HG LYS 1 2HG LYS 1 -13.435 6.321 -3.333 8 2HG LYS 1 1HG LYS 1 -14.853 6.070 -4.333 9 1HD LYS 1 2HD LYS 1 -15.322 3.937 -3.121 10 2HD LYS 1 1HD LYS 1 -13.908 4.199 -2.119 11 1HE LYS 1 2HE LYS 1 -16.328 6.039 -2.239 12 2HE LYS 1 1HE LYS 1 -15.953 4.910 -0.948 13 1HZ LYS 1 1HZ LYS 1 -15.071 7.528 -1.266 14 2HZ LYS 1 2HZ LYS 1 -13.699 6.545 -1.334 15 3HZ LYS 1 3HZ LYS 1 -14.740 6.445 -0.006 16 H THR 2 H THR 2 -10.922 4.660 -3.858 17 HA THR 2 HA THR 2 -9.513 7.230 -3.279 18 HB THR 2 HB THR 2 -10.526 5.143 -1.237 19 HG1 THR 2 HG1 THR 2 -11.679 7.208 -2.539 20 1HG2 THR 2 1HG2 THR 2 -9.461 7.995 -0.819 21 2HG2 THR 2 2HG2 THR 2 -8.553 6.555 -0.389 22 3HG2 THR 2 3HG2 THR 2 -10.045 6.917 0.436 23 H TYR 3 H TYR 3 -7.514 6.578 -1.820 24 HA TYR 3 HA TYR 3 -6.006 4.571 -3.372 25 1HB TYR 3 1HB TYR 3 -5.283 6.778 -1.482 26 2HB TYR 3 2HB TYR 3 -4.177 5.429 -1.587 27 HD1 TYR 3 HD1 TYR 3 -5.976 7.859 -3.909 28 HD2 TYR 3 HD2 TYR 3 -2.558 5.451 -3.124 29 HE1 TYR 3 HE1 TYR 3 -4.857 8.764 -5.898 30 HE2 TYR 3 HE2 TYR 3 -1.455 6.348 -5.098 31 HH TYR 3 HH TYR 3 -1.497 8.198 -6.461 32 H GLN 4 H GLN 4 -6.539 2.615 -2.744 33 HA GLN 4 HA GLN 4 -6.320 1.856 0.152 34 1HB GLN 4 1HB GLN 4 -8.559 1.400 -1.356 35 2HB GLN 4 2HB GLN 4 -7.595 0.044 -1.923 36 1HG GLN 4 2HG GLN 4 -7.213 -0.406 0.701 37 2HG GLN 4 1HG GLN 4 -8.603 0.625 0.874 38 1HE2 GLN 4 1HE2 GLN 4 -8.845 -1.287 -2.010 39 2HE2 GLN 4 2HE2 GLN 4 -9.848 -2.487 -1.358 40 H CYS 5 H CYS 5 -5.813 -0.809 -0.175 41 HA CYS 5 HA CYS 5 -3.211 -0.828 -1.649 42 1HB CYS 5 1HB CYS 5 -3.147 -1.197 0.809 43 2HB CYS 5 2HB CYS 5 -4.205 -2.589 0.597 44 H GLN 6 H GLN 6 -2.619 -2.783 -2.723 45 HA GLN 6 HA GLN 6 -4.926 -4.465 -3.660 46 1HB GLN 6 1HB GLN 6 -3.951 -2.719 -5.331 47 2HB GLN 6 2HB GLN 6 -2.490 -3.685 -5.347 48 1HG GLN 6 2HG GLN 6 -3.865 -5.694 -6.079 49 2HG GLN 6 1HG GLN 6 -5.289 -4.673 -6.076 50 1HE2 GLN 6 2HE2 GLN 6 -2.789 -2.705 -7.222 51 2HE2 GLN 6 1HE2 GLN 6 -3.014 -2.993 -8.878 52 H TYR 7 H TYR 7 -3.256 -4.866 -1.455 53 HA TYR 7 HA TYR 7 -1.952 -7.444 -2.165 54 1HB TYR 7 1HB TYR 7 -0.774 -5.240 -0.439 55 2HB TYR 7 2HB TYR 7 -0.076 -6.848 -0.598 56 HD1 TYR 7 HD1 TYR 7 0.484 -7.650 -3.013 57 HD2 TYR 7 HD2 TYR 7 -0.202 -3.563 -2.033 58 HE1 TYR 7 HE1 TYR 7 1.621 -6.964 -5.070 59 HE2 TYR 7 HE2 TYR 7 0.926 -2.882 -4.090 60 HH TYR 7 HH TYR 7 2.202 -5.269 -6.380 61 H CYS 8 H CYS 8 -2.856 -5.314 0.625 62 HA CYS 8 HA CYS 8 -4.001 -7.688 1.969 63 1HB CYS 8 1HB CYS 8 -3.374 -6.540 4.055 64 2HB CYS 8 2HB CYS 8 -1.949 -6.733 3.078 65 H GLU 9 H GLU 9 -4.776 -5.128 3.614 66 HA GLU 9 HA GLU 9 -6.904 -3.978 1.889 67 1HB GLU 9 1HB GLU 9 -7.575 -5.424 4.496 68 2HB GLU 9 2HB GLU 9 -8.717 -4.535 3.507 69 1HG GLU 9 2HG GLU 9 -8.267 -6.116 1.598 70 2HG GLU 9 1HG GLU 9 -7.217 -7.044 2.656 71 H LEU 10 H LEU 10 -4.836 -2.500 2.721 72 HA LEU 10 HA LEU 10 -5.831 -0.944 5.087 73 1HB LEU 10 1HB LEU 10 -3.560 -1.777 5.372 74 2HB LEU 10 2HB LEU 10 -3.049 -1.113 3.821 75 HG LEU 10 HG LEU 10 -4.183 0.803 5.898 76 1HD1 LEU 10 1HD1 LEU 10 -1.323 -0.271 5.961 77 2HD1 LEU 10 2HD1 LEU 10 -2.549 -0.603 7.170 78 3HD1 LEU 10 3HD1 LEU 10 -1.956 1.030 6.950 79 1HD2 LEU 10 1HD2 LEU 10 -3.440 1.621 3.588 80 2HD2 LEU 10 2HD2 LEU 10 -1.837 1.017 3.927 81 3HD2 LEU 10 3HD2 LEU 10 -2.501 2.322 4.886 82 H ARG 11 H ARG 11 -6.061 1.244 4.976 83 HA ARG 11 HA ARG 11 -6.372 2.398 2.229 84 1HB ARG 11 1HB ARG 11 -7.557 3.436 4.838 85 2HB ARG 11 2HB ARG 11 -7.874 4.056 3.239 86 1HG ARG 11 2HG ARG 11 -9.774 2.803 3.570 87 2HG ARG 11 1HG ARG 11 -8.777 1.624 2.754 88 1HD ARG 11 2HD ARG 11 -8.221 0.533 4.879 89 2HD ARG 11 1HD ARG 11 -8.975 1.834 5.792 90 HE ARG 11 HE ARG 11 -10.461 -0.054 4.000 91 1HH1 ARG 11 1HH1 ARG 11 -10.808 2.728 5.876 92 2HH1 ARG 11 2HH1 ARG 11 -12.180 2.154 6.762 93 1HH2 ARG 11 2HH2 ARG 11 -11.974 -1.071 5.451 94 2HH2 ARG 11 1HH2 ARG 11 -12.845 -0.026 6.525 95 H SER 12 H SER 12 -5.446 4.348 1.773 96 HA SER 12 HA SER 12 -3.432 5.424 3.695 97 1HB SER 12 2HB SER 12 -3.426 5.222 0.641 98 2HB SER 12 1HB SER 12 -2.238 6.159 1.540 99 HG SER 12 HG SER 12 -2.472 3.836 2.770 100 H ALA 13 H ALA 13 -5.672 6.101 1.187 101 HA ALA 13 HA ALA 13 -7.433 7.773 1.275 102 1HB ALA 13 1HB ALA 13 -6.571 8.941 3.368 103 2HB ALA 13 2HB ALA 13 -6.937 10.079 2.091 104 3HB ALA 13 3HB ALA 13 -5.272 9.656 2.428 105 H ASP 14 H ASP 14 -4.136 8.927 0.818 106 HA ASP 14 HA ASP 14 -4.579 9.185 -2.119 107 1HB ASP 14 1HB ASP 14 -4.858 11.442 -1.146 108 2HB ASP 14 2HB ASP 14 -3.326 11.284 -0.301 109 H SER 15 H SER 15 -2.610 9.352 -3.304 110 HA SER 15 HA SER 15 -0.778 7.336 -3.136 111 1HB SER 15 2HB SER 15 -1.096 9.344 -4.914 112 2HB SER 15 1HB SER 15 0.239 10.065 -4.021 113 HG SER 15 HG SER 15 0.790 7.489 -4.397 114 H SER 16 H SER 16 -0.282 10.518 -1.858 115 HA SER 16 HA SER 16 2.079 10.746 -0.744 116 1HB SER 16 2HB SER 16 0.266 12.364 -0.403 117 2HB SER 16 1HB SER 16 -0.516 11.294 0.768 118 HG SER 16 HG SER 16 0.897 11.894 2.191 119 H ASN 17 H ASN 17 -0.297 8.606 0.786 120 HA ASN 17 HA ASN 17 1.759 7.722 2.769 121 1HB ASN 17 1HB ASN 17 -1.284 7.424 2.749 122 2HB ASN 17 2HB ASN 17 -0.237 6.839 4.029 123 1HD2 ASN 17 2HD2 ASN 17 1.283 9.654 3.180 124 2HD2 ASN 17 1HD2 ASN 17 0.452 10.733 4.190 125 H LEU 18 H LEU 18 -0.484 6.494 0.314 126 HA LEU 18 HA LEU 18 -0.107 3.738 0.725 127 1HB LEU 18 1HB LEU 18 -1.584 4.858 -1.101 128 2HB LEU 18 2HB LEU 18 -0.112 5.102 -2.033 129 HG LEU 18 HG LEU 18 0.290 2.626 -2.024 130 1HD1 LEU 18 1HD1 LEU 18 -1.533 1.096 -1.297 131 2HD1 LEU 18 2HD1 LEU 18 -2.449 2.464 -0.685 132 3HD1 LEU 18 3HD1 LEU 18 -0.930 2.008 0.066 133 1HD2 LEU 18 1HD2 LEU 18 -0.930 3.648 -3.915 134 2HD2 LEU 18 2HD2 LEU 18 -2.455 3.409 -3.070 135 3HD2 LEU 18 3HD2 LEU 18 -1.523 2.026 -3.597 136 H LYS 19 H LYS 19 2.032 6.095 -0.427 137 HA LYS 19 HA LYS 19 4.166 4.115 -0.932 138 1HB LYS 19 1HB LYS 19 3.911 7.113 -1.559 139 2HB LYS 19 2HB LYS 19 5.406 6.205 -1.728 140 1HG LYS 19 2HG LYS 19 4.209 4.657 -3.334 141 2HG LYS 19 1HG LYS 19 2.776 5.654 -3.187 142 1HD LYS 19 2HD LYS 19 3.953 6.272 -5.230 143 2HD LYS 19 1HD LYS 19 4.071 7.605 -4.101 144 1HE LYS 19 2HE LYS 19 6.280 5.518 -4.356 145 2HE LYS 19 1HE LYS 19 6.243 6.955 -5.360 146 1HZ LYS 19 1HZ LYS 19 7.199 6.682 -2.755 147 2HZ LYS 19 2HZ LYS 19 5.878 7.747 -2.710 148 3HZ LYS 19 3HZ LYS 19 7.189 8.068 -3.740 149 H THR 20 H THR 20 5.344 5.319 2.312 150 HA THR 20 HA THR 20 5.773 3.557 -0.055 151 HB THR 20 HB THR 20 7.790 2.778 1.048 152 HG1 THR 20 HG1 THR 20 7.681 2.563 3.057 153 1HG2 THR 20 1HG2 THR 20 8.974 4.846 1.639 154 2HG2 THR 20 2HG2 THR 20 7.464 5.708 1.859 155 3HG2 THR 20 3HG2 THR 20 7.950 5.192 0.253 156 H HIS 21 H HIS 21 3.190 3.298 1.721 157 HA HIS 21 HA HIS 21 3.251 1.096 3.388 158 1HB HIS 21 1HB HIS 21 1.132 2.285 2.903 159 2HB HIS 21 2HB HIS 21 1.136 1.729 1.245 160 HD1 HIS 21 HD1 HIS 21 0.764 0.288 4.688 161 HD2 HIS 21 HD2 HIS 21 0.215 -0.833 0.796 162 HE1 HIS 21 HE1 HIS 21 -0.378 -1.902 4.747 163 H ILE 22 H ILE 22 2.659 0.861 -0.080 164 HA ILE 22 HA ILE 22 2.874 -1.949 -0.366 165 HB ILE 22 HB ILE 22 3.594 0.221 -2.409 166 1HG1 ILE 22 2HG1 ILE 22 0.941 -1.239 -2.061 167 2HG1 ILE 22 1HG1 ILE 22 1.248 0.329 -1.343 168 1HG2 ILE 22 1HG2 ILE 22 2.815 -2.704 -2.786 169 2HG2 ILE 22 2HG2 ILE 22 4.420 -2.054 -3.047 170 3HG2 ILE 22 3HG2 ILE 22 3.106 -1.568 -4.095 171 1HD1 ILE 22 1HD ILE 22 0.098 0.572 -3.499 172 2HD1 ILE 22 2HD ILE 22 1.390 -0.270 -4.323 173 3HD1 ILE 22 3HD ILE 22 1.697 1.294 -3.585 174 H LYS 23 H LYS 23 5.272 0.338 -1.482 175 HA LYS 23 HA LYS 23 7.472 -1.049 -2.013 176 1HB LYS 23 1HB LYS 23 7.346 1.352 -2.092 177 2HB LYS 23 2HB LYS 23 7.343 1.461 -0.348 178 1HG LYS 23 2HG LYS 23 9.650 0.428 -0.303 179 2HG LYS 23 1HG LYS 23 9.629 0.349 -2.052 180 1HD LYS 23 2HD LYS 23 9.471 2.913 -0.401 181 2HD LYS 23 1HD LYS 23 10.919 2.295 -1.166 182 1HE LYS 23 2HE LYS 23 9.906 2.532 -3.398 183 2HE LYS 23 1HE LYS 23 8.396 3.079 -2.682 184 1HZ LYS 23 1HZ LYS 23 10.646 4.582 -3.321 185 2HZ LYS 23 2HZ LYS 23 10.455 4.633 -1.635 186 3HZ LYS 23 3HZ LYS 23 9.175 5.104 -2.648 187 H THR 24 H THR 24 6.736 -0.256 1.375 188 HA THR 24 HA THR 24 8.956 -1.948 2.278 189 HB THR 24 HB THR 24 7.155 -0.068 3.884 190 HG1 THR 24 HG1 THR 24 8.353 1.364 2.938 191 1HG2 THR 24 1HG2 THR 24 9.077 -0.049 5.471 192 2HG2 THR 24 2HG2 THR 24 9.975 -1.157 4.446 193 3HG2 THR 24 3HG2 THR 24 8.544 -1.708 5.304 194 H LYS 25 H LYS 25 5.506 -2.162 2.377 195 HA LYS 25 HA LYS 25 5.686 -4.421 4.306 196 1HB LYS 25 1HB LYS 25 3.279 -2.889 3.274 197 2HB LYS 25 2HB LYS 25 3.234 -4.143 4.505 198 1HG LYS 25 2HG LYS 25 4.598 -2.832 6.026 199 2HG LYS 25 1HG LYS 25 4.921 -1.621 4.796 200 1HD LYS 25 2HD LYS 25 2.532 -1.064 4.691 201 2HD LYS 25 1HD LYS 25 2.160 -2.278 5.907 202 1HE LYS 25 2HE LYS 25 2.273 -0.015 6.918 203 2HE LYS 25 1HE LYS 25 3.571 -1.011 7.551 204 1HZ LYS 25 1HZ LYS 25 4.480 0.243 5.220 205 2HZ LYS 25 2HZ LYS 25 5.010 0.461 6.818 206 3HZ LYS 25 3HZ LYS 25 3.750 1.418 6.207 207 H HIS 26 H HIS 26 5.409 -4.017 0.956 208 HA HIS 26 HA HIS 26 4.460 -6.826 0.669 209 1HB HIS 26 1HB HIS 26 3.724 -4.423 -1.025 210 2HB HIS 26 2HB HIS 26 3.275 -6.076 -1.412 211 HD1 HIS 26 HD1 HIS 26 2.384 -7.111 1.224 212 HD2 HIS 26 HD2 HIS 26 1.424 -3.306 0.077 213 HE1 HIS 26 HE1 HIS 26 0.390 -6.469 2.542 214 H SER 27 H SER 27 6.465 -4.329 -0.718 215 HA SER 27 HA SER 27 7.563 -6.217 -2.715 216 1HB SER 27 2HB SER 27 6.998 -3.992 -3.499 217 2HB SER 27 1HB SER 27 8.034 -3.245 -2.283 218 HG SER 27 HG SER 27 9.414 -5.129 -3.614 219 H LYS 28 H LYS 28 9.063 -4.074 -0.275 220 HA LYS 28 HA LYS 28 11.571 -5.577 -0.479 221 1HB LYS 28 1HB LYS 28 11.625 -3.159 -0.484 222 2HB LYS 28 2HB LYS 28 10.710 -3.104 1.023 223 1HG LYS 28 2HG LYS 28 12.530 -4.070 2.249 224 2HG LYS 28 1HG LYS 28 13.435 -4.390 0.786 225 1HD LYS 28 2HD LYS 28 14.324 -2.383 1.904 226 2HD LYS 28 1HD LYS 28 13.660 -1.976 0.345 227 1HE LYS 28 2HE LYS 28 12.080 -1.596 2.924 228 2HE LYS 28 1HE LYS 28 13.114 -0.347 2.255 229 1HZ LYS 28 1HZ LYS 28 11.541 0.223 0.872 230 2HZ LYS 28 2HZ LYS 28 10.490 -0.865 1.613 231 3HZ LYS 28 3HZ LYS 28 11.395 -1.344 0.248 232 H GLU 29 H GLU 29 9.617 -4.510 2.175 233 HA GLU 29 HA GLU 29 8.804 -5.632 4.112 234 1HB GLU 29 1HB GLU 29 10.617 -8.018 3.538 235 2HB GLU 29 2HB GLU 29 9.205 -7.947 4.550 236 1HG GLU 29 2HG GLU 29 9.254 -8.015 1.504 237 2HG GLU 29 1HG GLU 29 8.531 -9.139 2.617 238 H LYS 30 H LYS 30 12.165 -6.071 3.284 239 HA LYS 30 HA LYS 30 13.007 -5.247 6.029 240 1HB LYS 30 1HB LYS 30 14.403 -6.979 3.929 241 2HB LYS 30 2HB LYS 30 15.129 -6.533 5.467 242 1HG LYS 30 2HG LYS 30 12.462 -8.008 5.217 243 2HG LYS 30 1HG LYS 30 13.997 -8.817 5.413 244 1HD LYS 30 2HD LYS 30 14.248 -8.215 7.605 245 2HD LYS 30 1HD LYS 30 13.468 -6.665 7.441 246 1HE LYS 30 2HE LYS 30 12.125 -8.232 8.821 247 2HE LYS 30 1HE LYS 30 11.249 -7.768 7.374 248 1HZ LYS 30 1HZ LYS 30 11.086 -9.878 6.844 249 2HZ LYS 30 2HZ LYS 30 11.958 -10.326 8.231 250 3HZ LYS 30 3HZ LYS 30 12.776 -10.026 6.773 Start of MODEL 27 1 1H LYS 1 1H LYS 1 -13.662 9.546 -4.574 2 2H LYS 1 2H LYS 1 -13.138 8.556 -3.297 3 3H LYS 1 3H LYS 1 -13.687 7.859 -4.744 4 HA LYS 1 HA LYS 1 -11.651 7.860 -5.542 5 1HB LYS 1 2HB LYS 1 -10.535 10.049 -6.010 6 2HB LYS 1 1HB LYS 1 -12.216 10.048 -6.499 7 1HG LYS 1 2HG LYS 1 -12.904 11.454 -4.755 8 2HG LYS 1 1HG LYS 1 -11.530 11.129 -3.740 9 1HD LYS 1 2HD LYS 1 -10.172 12.237 -5.779 10 2HD LYS 1 1HD LYS 1 -11.744 12.885 -6.205 11 1HE LYS 1 2HE LYS 1 -10.488 14.455 -4.751 12 2HE LYS 1 1HE LYS 1 -11.949 13.897 -3.947 13 1HZ LYS 1 1HZ LYS 1 -10.713 13.141 -2.312 14 2HZ LYS 1 2HZ LYS 1 -9.293 13.643 -3.101 15 3HZ LYS 1 3HZ LYS 1 -9.912 12.077 -3.355 16 H THR 2 H THR 2 -11.316 6.670 -3.478 17 HA THR 2 HA THR 2 -9.359 8.000 -1.644 18 HB THR 2 HB THR 2 -10.936 5.399 -1.189 19 HG1 THR 2 HG1 THR 2 -11.626 8.012 -1.193 20 1HG2 THR 2 1HG2 THR 2 -9.600 7.343 0.777 21 2HG2 THR 2 2HG2 THR 2 -8.920 5.774 0.369 22 3HG2 THR 2 3HG2 THR 2 -10.454 5.869 1.202 23 H TYR 3 H TYR 3 -7.709 6.491 -0.825 24 HA TYR 3 HA TYR 3 -6.550 4.827 -3.028 25 1HB TYR 3 1HB TYR 3 -5.187 6.531 -0.884 26 2HB TYR 3 2HB TYR 3 -4.317 5.422 -1.929 27 HD1 TYR 3 HD1 TYR 3 -6.888 8.181 -2.290 28 HD2 TYR 3 HD2 TYR 3 -3.367 6.353 -3.858 29 HE1 TYR 3 HE1 TYR 3 -6.781 9.881 -4.025 30 HE2 TYR 3 HE2 TYR 3 -3.271 8.069 -5.602 31 HH TYR 3 HH TYR 3 -5.705 10.650 -5.788 32 H GLN 4 H GLN 4 -6.979 2.833 -2.567 33 HA GLN 4 HA GLN 4 -6.626 1.777 0.212 34 1HB GLN 4 1HB GLN 4 -8.957 1.721 -1.012 35 2HB GLN 4 2HB GLN 4 -8.239 0.496 -2.048 36 1HG GLN 4 2HG GLN 4 -9.528 -0.559 -0.268 37 2HG GLN 4 1HG GLN 4 -7.839 -0.947 -0.044 38 1HE2 GLN 4 2HE2 GLN 4 -7.568 -1.035 2.188 39 2HE2 GLN 4 1HE2 GLN 4 -8.076 0.161 3.279 40 H CYS 5 H CYS 5 -6.049 -0.768 -0.098 41 HA CYS 5 HA CYS 5 -3.689 -0.810 -1.943 42 1HB CYS 5 1HB CYS 5 -3.264 -1.064 0.497 43 2HB CYS 5 2HB CYS 5 -4.264 -2.518 0.466 44 H GLN 6 H GLN 6 -3.107 -2.739 -2.936 45 HA GLN 6 HA GLN 6 -5.350 -4.613 -3.596 46 1HB GLN 6 1HB GLN 6 -4.405 -4.661 -5.922 47 2HB GLN 6 2HB GLN 6 -4.967 -3.073 -5.446 48 1HG GLN 6 2HG GLN 6 -2.670 -2.302 -5.004 49 2HG GLN 6 1HG GLN 6 -2.036 -3.920 -5.271 50 1HE2 GLN 6 1HE2 GLN 6 -0.853 -3.707 -7.251 51 2HE2 GLN 6 2HE2 GLN 6 -1.557 -3.105 -8.665 52 H TYR 7 H TYR 7 -3.344 -4.881 -1.587 53 HA TYR 7 HA TYR 7 -2.053 -7.413 -2.488 54 1HB TYR 7 1HB TYR 7 -0.745 -5.189 -0.847 55 2HB TYR 7 2HB TYR 7 -0.004 -6.749 -1.171 56 HD1 TYR 7 HD1 TYR 7 -0.094 -7.428 -3.799 57 HD2 TYR 7 HD2 TYR 7 -0.154 -3.436 -2.317 58 HE1 TYR 7 HE1 TYR 7 0.687 -6.610 -5.967 59 HE2 TYR 7 HE2 TYR 7 0.631 -2.622 -4.489 60 HH TYR 7 HH TYR 7 1.219 -3.166 -6.571 61 H CYS 8 H CYS 8 -2.875 -5.350 0.261 62 HA CYS 8 HA CYS 8 -3.566 -7.805 1.841 63 1HB CYS 8 1HB CYS 8 -3.124 -6.483 3.843 64 2HB CYS 8 2HB CYS 8 -1.715 -6.591 2.839 65 H GLU 9 H GLU 9 -4.317 -4.386 1.810 66 HA GLU 9 HA GLU 9 -6.625 -3.662 1.040 67 1HB GLU 9 1HB GLU 9 -8.535 -4.388 2.440 68 2HB GLU 9 2HB GLU 9 -7.828 -5.790 1.701 69 1HG GLU 9 2HG GLU 9 -6.528 -6.095 4.005 70 2HG GLU 9 1HG GLU 9 -7.619 -4.884 4.622 71 H LEU 10 H LEU 10 -4.549 -2.451 2.180 72 HA LEU 10 HA LEU 10 -5.451 -1.282 4.766 73 1HB LEU 10 1HB LEU 10 -3.111 -2.007 4.696 74 2HB LEU 10 2HB LEU 10 -2.821 -1.093 3.220 75 HG LEU 10 HG LEU 10 -3.851 0.490 5.580 76 1HD1 LEU 10 1HD1 LEU 10 -2.171 -0.982 6.651 77 2HD1 LEU 10 2HD1 LEU 10 -1.602 0.674 6.568 78 3HD1 LEU 10 3HD1 LEU 10 -0.985 -0.522 5.448 79 1HD2 LEU 10 1HD2 LEU 10 -2.239 2.150 4.656 80 2HD2 LEU 10 2HD2 LEU 10 -3.258 1.561 3.359 81 3HD2 LEU 10 3HD2 LEU 10 -1.626 0.959 3.526 82 H ARG 11 H ARG 11 -5.639 0.930 4.967 83 HA ARG 11 HA ARG 11 -6.407 2.362 2.463 84 1HB ARG 11 1HB ARG 11 -8.162 1.933 4.189 85 2HB ARG 11 2HB ARG 11 -7.224 2.857 5.343 86 1HG ARG 11 2HG ARG 11 -7.414 4.878 3.865 87 2HG ARG 11 1HG ARG 11 -8.408 3.952 2.751 88 1HD ARG 11 2HD ARG 11 -9.062 4.622 5.664 89 2HD ARG 11 1HD ARG 11 -9.892 5.221 4.237 90 HE ARG 11 HE ARG 11 -10.631 2.872 3.798 91 1HH1 ARG 11 1HH1 ARG 11 -8.742 2.818 6.567 92 2HH1 ARG 11 2HH1 ARG 11 -9.880 1.947 7.539 93 1HH2 ARG 11 2HH2 ARG 11 -12.434 2.183 5.169 94 2HH2 ARG 11 1HH2 ARG 11 -12.000 1.585 6.735 95 H SER 12 H SER 12 -5.489 4.197 1.959 96 HA SER 12 HA SER 12 -3.396 5.374 3.720 97 1HB SER 12 2HB SER 12 -2.368 4.378 1.719 98 2HB SER 12 1HB SER 12 -3.555 5.166 0.665 99 HG SER 12 HG SER 12 -2.438 6.951 2.353 100 H ALA 13 H ALA 13 -5.640 5.986 1.135 101 HA ALA 13 HA ALA 13 -7.368 7.576 0.939 102 1HB ALA 13 1HB ALA 13 -5.943 9.256 3.086 103 2HB ALA 13 2HB ALA 13 -7.291 8.165 3.388 104 3HB ALA 13 3HB ALA 13 -7.500 9.577 2.372 105 H ASP 14 H ASP 14 -3.998 8.421 1.168 106 HA ASP 14 HA ASP 14 -4.244 10.090 -1.280 107 1HB ASP 14 1HB ASP 14 -4.171 11.634 0.630 108 2HB ASP 14 2HB ASP 14 -2.782 10.805 1.293 109 H SER 15 H SER 15 -2.709 9.735 -2.733 110 HA SER 15 HA SER 15 -1.147 7.496 -2.952 111 1HB SER 15 2HB SER 15 0.308 8.886 -4.559 112 2HB SER 15 1HB SER 15 -1.423 9.132 -4.817 113 HG SER 15 HG SER 15 0.422 10.893 -4.012 114 H SER 16 H SER 16 -0.115 10.552 -1.679 115 HA SER 16 HA SER 16 2.436 10.519 -0.983 116 1HB SER 16 2HB SER 16 0.852 12.300 -0.303 117 2HB SER 16 1HB SER 16 0.213 11.260 0.973 118 HG SER 16 HG SER 16 2.905 11.298 1.060 119 H ASN 17 H ASN 17 0.103 8.597 0.857 120 HA ASN 17 HA ASN 17 2.308 7.458 2.494 121 1HB ASN 17 1HB ASN 17 0.517 8.320 3.856 122 2HB ASN 17 2HB ASN 17 -0.718 7.570 2.881 123 1HD2 ASN 17 1HD2 ASN 17 1.188 7.184 5.678 124 2HD2 ASN 17 2HD2 ASN 17 0.885 5.536 5.951 125 H LEU 18 H LEU 18 -0.378 6.519 0.354 126 HA LEU 18 HA LEU 18 -0.156 3.741 0.554 127 1HB LEU 18 1HB LEU 18 -1.788 5.061 -1.004 128 2HB LEU 18 2HB LEU 18 -0.436 5.290 -2.106 129 HG LEU 18 HG LEU 18 -0.235 2.764 -2.279 130 1HD1 LEU 18 1HD1 LEU 18 -1.409 2.166 -0.142 131 2HD1 LEU 18 2HD1 LEU 18 -2.181 1.403 -1.514 132 3HD1 LEU 18 3HD1 LEU 18 -2.902 2.829 -0.788 133 1HD2 LEU 18 1HD2 LEU 18 -2.929 3.945 -3.081 134 2HD2 LEU 18 2HD2 LEU 18 -2.188 2.514 -3.774 135 3HD2 LEU 18 3HD2 LEU 18 -1.439 4.082 -4.002 136 H LYS 19 H LYS 19 1.811 5.925 -1.273 137 HA LYS 19 HA LYS 19 3.538 4.303 -2.692 138 1HB LYS 19 1HB LYS 19 3.647 6.777 -2.766 139 2HB LYS 19 2HB LYS 19 4.092 6.851 -1.077 140 1HG LYS 19 2HG LYS 19 6.218 5.463 -1.807 141 2HG LYS 19 1HG LYS 19 5.792 5.951 -3.431 142 1HD LYS 19 2HD LYS 19 6.282 7.836 -1.078 143 2HD LYS 19 1HD LYS 19 7.431 7.511 -2.356 144 1HE LYS 19 2HE LYS 19 4.693 8.798 -2.782 145 2HE LYS 19 1HE LYS 19 6.224 9.648 -2.745 146 1HZ LYS 19 1HZ LYS 19 5.023 8.337 -4.895 147 2HZ LYS 19 2HZ LYS 19 6.480 7.536 -4.543 148 3HZ LYS 19 3HZ LYS 19 6.482 9.206 -4.859 149 H THR 20 H THR 20 4.354 5.620 0.458 150 HA THR 20 HA THR 20 6.494 3.928 1.079 151 HB THR 20 HB THR 20 6.139 4.637 3.473 152 HG1 THR 20 HG1 THR 20 3.920 6.109 3.001 153 1HG2 THR 20 1HG2 THR 20 6.969 6.439 1.838 154 2HG2 THR 20 2HG2 THR 20 6.027 7.087 3.168 155 3HG2 THR 20 3HG2 THR 20 5.294 6.910 1.583 156 H HIS 21 H HIS 21 3.047 3.503 1.901 157 HA HIS 21 HA HIS 21 3.154 1.251 3.487 158 1HB HIS 21 1HB HIS 21 0.996 2.285 3.018 159 2HB HIS 21 2HB HIS 21 1.118 1.947 1.308 160 HD1 HIS 21 HD1 HIS 21 1.058 -0.049 4.481 161 HD2 HIS 21 HD2 HIS 21 -0.021 -0.457 0.566 162 HE1 HIS 21 HE1 HIS 21 -0.035 -2.259 4.291 163 H ILE 22 H ILE 22 2.616 1.039 -0.002 164 HA ILE 22 HA ILE 22 2.920 -1.708 -0.324 165 HB ILE 22 HB ILE 22 3.672 0.530 -2.267 166 1HG1 ILE 22 2HG1 ILE 22 1.088 -1.098 -1.998 167 2HG1 ILE 22 1HG1 ILE 22 1.280 0.505 -1.323 168 1HG2 ILE 22 1HG2 ILE 22 3.014 -2.411 -2.812 169 2HG2 ILE 22 2HG2 ILE 22 4.614 -1.702 -2.957 170 3HG2 ILE 22 3HG2 ILE 22 3.341 -1.202 -4.042 171 1HD1 ILE 22 1HD ILE 22 1.685 1.437 -3.577 172 2HD1 ILE 22 2HD ILE 22 0.135 0.618 -3.497 173 3HD1 ILE 22 3HD ILE 22 1.490 -0.158 -4.290 174 H LYS 23 H LYS 23 5.458 0.686 -0.837 175 HA LYS 23 HA LYS 23 7.586 -1.017 -1.378 176 1HB LYS 23 1HB LYS 23 7.553 1.472 -1.579 177 2HB LYS 23 2HB LYS 23 7.584 1.594 0.165 178 1HG LYS 23 2HG LYS 23 9.841 0.339 0.096 179 2HG LYS 23 1HG LYS 23 9.762 0.467 -1.647 180 1HD LYS 23 2HD LYS 23 11.123 2.312 -0.824 181 2HD LYS 23 1HD LYS 23 9.619 2.968 -1.442 182 1HE LYS 23 2HE LYS 23 10.226 3.994 0.750 183 2HE LYS 23 1HE LYS 23 8.718 3.121 0.900 184 1HZ LYS 23 1HZ LYS 23 10.882 1.379 1.389 185 2HZ LYS 23 2HZ LYS 23 9.624 1.833 2.430 186 3HZ LYS 23 3HZ LYS 23 11.043 2.768 2.347 187 H THR 24 H THR 24 6.681 0.111 1.863 188 HA THR 24 HA THR 24 8.762 -1.477 3.090 189 HB THR 24 HB THR 24 6.529 0.113 4.457 190 HG1 THR 24 HG1 THR 24 7.499 1.432 3.092 191 1HG2 THR 24 1HG2 THR 24 8.126 -1.291 5.956 192 2HG2 THR 24 2HG2 THR 24 8.274 0.441 6.194 193 3HG2 THR 24 3HG2 THR 24 9.464 -0.416 5.228 194 H LYS 25 H LYS 25 5.314 -1.879 2.938 195 HA LYS 25 HA LYS 25 5.489 -4.258 4.697 196 1HB LYS 25 1HB LYS 25 3.130 -2.718 3.568 197 2HB LYS 25 2HB LYS 25 2.964 -4.179 4.532 198 1HG LYS 25 2HG LYS 25 4.227 -3.105 6.394 199 2HG LYS 25 1HG LYS 25 4.392 -1.640 5.442 200 1HD LYS 25 2HD LYS 25 1.968 -1.350 5.383 201 2HD LYS 25 1HD LYS 25 1.713 -2.876 6.208 202 1HE LYS 25 2HE LYS 25 2.902 -1.958 8.202 203 2HE LYS 25 1HE LYS 25 3.152 -0.439 7.350 204 1HZ LYS 25 1HZ LYS 25 0.438 -1.097 7.199 205 2HZ LYS 25 2HZ LYS 25 1.169 0.212 7.996 206 3HZ LYS 25 3HZ LYS 25 0.933 -1.253 8.816 207 H HIS 26 H HIS 26 5.386 -3.569 1.355 208 HA HIS 26 HA HIS 26 4.787 -6.454 0.809 209 1HB HIS 26 1HB HIS 26 3.941 -4.060 -0.895 210 2HB HIS 26 2HB HIS 26 3.724 -5.743 -1.326 211 HD1 HIS 26 HD1 HIS 26 2.500 -6.951 1.061 212 HD2 HIS 26 HD2 HIS 26 1.524 -3.141 -0.038 213 HE1 HIS 26 HE1 HIS 26 0.306 -6.473 2.089 214 H SER 27 H SER 27 7.276 -4.627 1.017 215 HA SER 27 HA SER 27 8.954 -3.987 -0.765 216 1HB SER 27 2HB SER 27 9.450 -6.446 0.966 217 2HB SER 27 1HB SER 27 10.743 -5.573 0.130 218 HG SER 27 HG SER 27 9.337 -3.714 1.241 219 H LYS 28 H LYS 28 8.322 -7.413 -0.739 220 HA LYS 28 HA LYS 28 9.058 -7.616 -3.650 221 1HB LYS 28 1HB LYS 28 9.304 -9.661 -1.392 222 2HB LYS 28 2HB LYS 28 9.612 -10.048 -3.076 223 1HG LYS 28 2HG LYS 28 11.105 -7.968 -1.425 224 2HG LYS 28 1HG LYS 28 11.706 -9.563 -1.796 225 1HD LYS 28 2HD LYS 28 11.224 -7.272 -3.757 226 2HD LYS 28 1HD LYS 28 12.751 -8.011 -3.335 227 1HE LYS 28 2HE LYS 28 10.512 -9.339 -4.928 228 2HE LYS 28 1HE LYS 28 12.092 -8.859 -5.517 229 1HZ LYS 28 1HZ LYS 28 12.863 -10.812 -4.938 230 2HZ LYS 28 2HZ LYS 28 11.349 -11.258 -4.315 231 3HZ LYS 28 3HZ LYS 28 12.493 -10.506 -3.311 232 H GLU 29 H GLU 29 6.801 -6.778 -3.512 233 HA GLU 29 HA GLU 29 4.408 -7.419 -3.051 234 1HB GLU 29 1HB GLU 29 5.316 -7.644 -5.946 235 2HB GLU 29 2HB GLU 29 3.692 -7.256 -5.427 236 1HG GLU 29 2HG GLU 29 6.211 -5.587 -5.033 237 2HG GLU 29 1HG GLU 29 4.834 -5.187 -6.039 238 H LYS 30 H LYS 30 5.700 -9.572 -5.516 239 HA LYS 30 HA LYS 30 4.177 -11.858 -4.347 240 1HB LYS 30 1HB LYS 30 3.691 -12.538 -6.744 241 2HB LYS 30 2HB LYS 30 2.933 -11.039 -6.191 242 1HG LYS 30 2HG LYS 30 4.756 -9.721 -7.319 243 2HG LYS 30 1HG LYS 30 5.482 -11.219 -7.858 244 1HD LYS 30 2HD LYS 30 4.175 -10.113 -9.652 245 2HD LYS 30 1HD LYS 30 3.543 -11.704 -9.292 246 1HE LYS 30 2HE LYS 30 2.370 -9.139 -8.114 247 2HE LYS 30 1HE LYS 30 1.786 -9.871 -9.598 248 1HZ LYS 30 1HZ LYS 30 0.549 -11.217 -8.414 249 2HZ LYS 30 2HZ LYS 30 1.132 -10.529 -6.974 250 3HZ LYS 30 3HZ LYS 30 1.923 -11.867 -7.660 Start of MODEL 28 1 1H LYS 1 1H LYS 1 -12.464 10.719 -0.481 2 2H LYS 1 2H LYS 1 -13.261 9.737 0.652 3 3H LYS 1 3H LYS 1 -11.866 9.172 -0.124 4 HA LYS 1 HA LYS 1 -11.233 11.603 1.081 5 1HB LYS 1 2HB LYS 1 -11.656 11.019 3.469 6 2HB LYS 1 1HB LYS 1 -13.139 11.280 2.579 7 1HG LYS 1 2HG LYS 1 -13.472 8.828 2.363 8 2HG LYS 1 1HG LYS 1 -11.985 8.522 3.239 9 1HD LYS 1 2HD LYS 1 -12.951 9.876 5.181 10 2HD LYS 1 1HD LYS 1 -14.469 9.920 4.303 11 1HE LYS 1 2HE LYS 1 -13.027 7.389 5.189 12 2HE LYS 1 1HE LYS 1 -14.444 8.077 5.955 13 1HZ LYS 1 1HZ LYS 1 -14.978 7.811 3.228 14 2HZ LYS 1 2HZ LYS 1 -15.702 7.002 4.532 15 3HZ LYS 1 3HZ LYS 1 -14.330 6.343 3.783 16 H THR 2 H THR 2 -11.217 8.096 1.281 17 HA THR 2 HA THR 2 -8.279 8.134 1.871 18 HB THR 2 HB THR 2 -8.765 5.714 2.741 19 HG1 THR 2 HG1 THR 2 -10.722 5.128 2.357 20 1HG2 THR 2 1HG2 THR 2 -10.265 7.974 4.174 21 2HG2 THR 2 2HG2 THR 2 -8.543 7.676 4.345 22 3HG2 THR 2 3HG2 THR 2 -9.700 6.475 4.892 23 H TYR 3 H TYR 3 -7.223 6.191 1.247 24 HA TYR 3 HA TYR 3 -7.762 5.374 -1.584 25 1HB TYR 3 1HB TYR 3 -5.178 5.871 -0.036 26 2HB TYR 3 2HB TYR 3 -5.178 4.872 -1.482 27 HD1 TYR 3 HD1 TYR 3 -6.751 8.190 -0.558 28 HD2 TYR 3 HD2 TYR 3 -4.373 5.975 -3.306 29 HE1 TYR 3 HE1 TYR 3 -6.533 10.173 -1.974 30 HE2 TYR 3 HE2 TYR 3 -4.161 7.954 -4.719 31 HH TYR 3 HH TYR 3 -4.593 10.106 -4.948 32 H GLN 4 H GLN 4 -6.902 3.168 -2.023 33 HA GLN 4 HA GLN 4 -6.970 1.366 0.373 34 1HB GLN 4 1HB GLN 4 -9.200 1.458 -0.837 35 2HB GLN 4 2HB GLN 4 -8.400 0.827 -2.270 36 1HG GLN 4 2HG GLN 4 -7.859 -1.250 -1.158 37 2HG GLN 4 1HG GLN 4 -8.365 -0.643 0.410 38 1HE2 GLN 4 1HE2 GLN 4 -9.408 -2.841 -1.695 39 2HE2 GLN 4 2HE2 GLN 4 -11.076 -2.555 -1.676 40 H CYS 5 H CYS 5 -6.032 -0.756 -0.137 41 HA CYS 5 HA CYS 5 -3.744 -0.492 -2.064 42 1HB CYS 5 1HB CYS 5 -3.239 -0.867 0.400 43 2HB CYS 5 2HB CYS 5 -4.101 -2.401 0.269 44 H GLN 6 H GLN 6 -3.249 -2.456 -3.260 45 HA GLN 6 HA GLN 6 -5.628 -4.225 -3.730 46 1HB GLN 6 1HB GLN 6 -4.926 -4.270 -6.145 47 2HB GLN 6 2HB GLN 6 -5.437 -2.689 -5.625 48 1HG GLN 6 2HG GLN 6 -2.501 -3.503 -5.647 49 2HG GLN 6 1HG GLN 6 -3.285 -2.794 -7.039 50 1HE2 GLN 6 2HE2 GLN 6 -4.881 -1.130 -4.741 51 2HE2 GLN 6 1HE2 GLN 6 -3.797 0.143 -4.464 52 H TYR 7 H TYR 7 -3.491 -4.596 -1.943 53 HA TYR 7 HA TYR 7 -2.273 -7.109 -2.995 54 1HB TYR 7 1HB TYR 7 -0.857 -5.051 -1.222 55 2HB TYR 7 2HB TYR 7 -0.145 -6.532 -1.843 56 HD1 TYR 7 HD1 TYR 7 -0.639 -6.747 -4.588 57 HD2 TYR 7 HD2 TYR 7 -0.159 -3.130 -2.387 58 HE1 TYR 7 HE1 TYR 7 -0.007 -5.580 -6.636 59 HE2 TYR 7 HE2 TYR 7 0.467 -1.970 -4.438 60 HH TYR 7 HH TYR 7 0.566 -3.662 -7.559 61 H CYS 8 H CYS 8 -2.911 -5.169 -0.110 62 HA CYS 8 HA CYS 8 -3.530 -7.684 1.402 63 1HB CYS 8 1HB CYS 8 -3.029 -6.394 3.417 64 2HB CYS 8 2HB CYS 8 -1.670 -6.452 2.342 65 H GLU 9 H GLU 9 -4.410 -4.422 0.807 66 HA GLU 9 HA GLU 9 -6.516 -3.472 0.363 67 1HB GLU 9 1HB GLU 9 -7.810 -5.672 2.111 68 2HB GLU 9 2HB GLU 9 -8.633 -4.461 1.172 69 1HG GLU 9 2HG GLU 9 -7.172 -6.896 0.117 70 2HG GLU 9 1HG GLU 9 -8.800 -6.348 -0.200 71 H LEU 10 H LEU 10 -4.795 -2.513 1.879 72 HA LEU 10 HA LEU 10 -5.999 -1.747 4.503 73 1HB LEU 10 1HB LEU 10 -3.690 -2.564 4.667 74 2HB LEU 10 2HB LEU 10 -3.170 -1.525 3.339 75 HG LEU 10 HG LEU 10 -4.375 -0.207 5.796 76 1HD1 LEU 10 1HD1 LEU 10 -1.481 -1.180 5.596 77 2HD1 LEU 10 2HD1 LEU 10 -2.689 -1.839 6.683 78 3HD1 LEU 10 3HD1 LEU 10 -2.146 -0.185 6.879 79 1HD2 LEU 10 1HD2 LEU 10 -3.672 1.174 3.771 80 2HD2 LEU 10 2HD2 LEU 10 -2.059 0.527 3.928 81 3HD2 LEU 10 3HD2 LEU 10 -2.719 1.558 5.182 82 H ARG 11 H ARG 11 -6.336 0.455 4.842 83 HA ARG 11 HA ARG 11 -6.472 2.051 2.331 84 1HB ARG 11 1HB ARG 11 -8.160 2.106 4.872 85 2HB ARG 11 2HB ARG 11 -8.236 3.386 3.683 86 1HG ARG 11 2HG ARG 11 -10.081 1.778 3.301 87 2HG ARG 11 1HG ARG 11 -8.983 1.751 1.942 88 1HD ARG 11 2HD ARG 11 -7.973 -0.368 2.750 89 2HD ARG 11 1HD ARG 11 -8.998 -0.310 4.185 90 HE ARG 11 HE ARG 11 -10.291 -0.291 1.508 91 1HH1 ARG 11 1HH1 ARG 11 -10.162 -1.651 4.669 92 2HH1 ARG 11 2HH1 ARG 11 -10.968 -3.106 4.191 93 1HH2 ARG 11 2HH2 ARG 11 -11.005 -2.296 0.811 94 2HH2 ARG 11 1HH2 ARG 11 -11.456 -3.477 1.997 95 H SER 12 H SER 12 -5.711 3.994 2.209 96 HA SER 12 HA SER 12 -4.138 5.170 4.474 97 1HB SER 12 2HB SER 12 -3.381 5.162 1.490 98 2HB SER 12 1HB SER 12 -2.408 5.807 2.832 99 HG SER 12 HG SER 12 -1.775 3.862 3.209 100 H ALA 13 H ALA 13 -3.476 7.569 3.257 101 HA ALA 13 HA ALA 13 -6.159 8.850 3.013 102 1HB ALA 13 1HB ALA 13 -4.988 10.920 3.761 103 2HB ALA 13 2HB ALA 13 -3.480 10.026 3.839 104 3HB ALA 13 3HB ALA 13 -4.807 9.606 4.907 105 H ASP 14 H ASP 14 -2.947 8.910 1.540 106 HA ASP 14 HA ASP 14 -4.112 10.083 -0.952 107 1HB ASP 14 1HB ASP 14 -2.859 11.775 0.466 108 2HB ASP 14 2HB ASP 14 -1.408 10.815 0.290 109 H SER 15 H SER 15 -1.866 9.991 -2.500 110 HA SER 15 HA SER 15 -1.481 7.093 -2.937 111 1HB SER 15 2HB SER 15 -2.123 8.538 -4.918 112 2HB SER 15 1HB SER 15 -0.679 9.516 -4.638 113 HG SER 15 HG SER 15 -0.039 6.901 -4.615 114 H SER 16 H SER 16 0.282 10.100 -2.394 115 HA SER 16 HA SER 16 2.943 9.317 -2.533 116 1HB SER 16 2HB SER 16 1.722 11.178 -0.419 117 2HB SER 16 1HB SER 16 3.411 11.171 -0.957 118 HG SER 16 HG SER 16 1.110 11.923 -2.271 119 H ASN 17 H ASN 17 0.738 8.922 0.181 120 HA ASN 17 HA ASN 17 2.749 7.515 1.801 121 1HB ASN 17 1HB ASN 17 0.783 7.238 3.420 122 2HB ASN 17 2HB ASN 17 1.246 8.888 3.065 123 1HD2 ASN 17 2HD2 ASN 17 -0.622 10.045 3.152 124 2HD2 ASN 17 1HD2 ASN 17 -2.068 9.653 2.361 125 H LEU 18 H LEU 18 0.188 6.606 -0.438 126 HA LEU 18 HA LEU 18 -0.095 3.893 0.547 127 1HB LEU 18 1HB LEU 18 -1.706 5.035 -1.126 128 2HB LEU 18 2HB LEU 18 -0.462 4.841 -2.353 129 HG LEU 18 HG LEU 18 -0.489 2.323 -1.837 130 1HD1 LEU 18 1HD1 LEU 18 -1.589 2.419 0.414 131 2HD1 LEU 18 2HD1 LEU 18 -2.503 1.426 -0.696 132 3HD1 LEU 18 3HD1 LEU 18 -3.050 3.049 -0.327 133 1HD2 LEU 18 1HD2 LEU 18 -1.623 3.257 -3.819 134 2HD2 LEU 18 2HD2 LEU 18 -3.073 3.557 -2.865 135 3HD2 LEU 18 3HD2 LEU 18 -2.534 1.908 -3.160 136 H LYS 19 H LYS 19 1.809 5.443 -1.962 137 HA LYS 19 HA LYS 19 3.319 3.315 -3.001 138 1HB LYS 19 1HB LYS 19 4.150 6.229 -2.471 139 2HB LYS 19 2HB LYS 19 5.056 5.117 -3.483 140 1HG LYS 19 2HG LYS 19 3.271 4.927 -5.070 141 2HG LYS 19 1HG LYS 19 2.112 5.689 -4.011 142 1HD LYS 19 2HD LYS 19 2.773 7.283 -5.729 143 2HD LYS 19 1HD LYS 19 3.400 7.841 -4.192 144 1HE LYS 19 2HE LYS 19 5.652 6.945 -4.771 145 2HE LYS 19 1HE LYS 19 5.020 6.327 -6.294 146 1HZ LYS 19 1HZ LYS 19 5.973 8.873 -5.716 147 2HZ LYS 19 2HZ LYS 19 4.318 9.019 -6.071 148 3HZ LYS 19 3HZ LYS 19 5.366 8.282 -7.187 149 H THR 20 H THR 20 4.073 5.458 -0.271 150 HA THR 20 HA THR 20 6.412 4.161 0.637 151 HB THR 20 HB THR 20 4.299 5.750 2.237 152 HG1 THR 20 HG1 THR 20 5.111 6.994 0.629 153 1HG2 THR 20 1HG2 THR 20 6.234 6.253 3.721 154 2HG2 THR 20 2HG2 THR 20 7.313 5.327 2.688 155 3HG2 THR 20 3HG2 THR 20 6.094 4.505 3.650 156 H HIS 21 H HIS 21 3.022 3.678 1.793 157 HA HIS 21 HA HIS 21 3.275 1.702 3.663 158 1HB HIS 21 1HB HIS 21 1.036 2.394 3.180 159 2HB HIS 21 2HB HIS 21 1.185 2.126 1.461 160 HD1 HIS 21 HD1 HIS 21 1.122 -0.016 4.554 161 HD2 HIS 21 HD2 HIS 21 0.098 -0.228 0.607 162 HE1 HIS 21 HE1 HIS 21 0.029 -2.207 4.237 163 H ILE 22 H ILE 22 2.904 1.094 0.214 164 HA ILE 22 HA ILE 22 3.459 -1.645 0.100 165 HB ILE 22 HB ILE 22 4.128 0.529 -1.964 166 1HG1 ILE 22 2HG1 ILE 22 1.691 -1.307 -1.764 167 2HG1 ILE 22 1HG1 ILE 22 1.677 0.321 -1.147 168 1HG2 ILE 22 1HG2 ILE 22 3.776 -2.482 -2.322 169 2HG2 ILE 22 2HG2 ILE 22 5.312 -1.639 -2.418 170 3HG2 ILE 22 3HG2 ILE 22 4.078 -1.341 -3.618 171 1HD1 ILE 22 1HD ILE 22 2.158 -0.458 -4.064 172 2HD1 ILE 22 2HD ILE 22 2.204 1.184 -3.443 173 3HD1 ILE 22 3HD ILE 22 0.708 0.265 -3.396 174 H LYS 23 H LYS 23 5.802 0.961 -0.573 175 HA LYS 23 HA LYS 23 8.185 -0.244 -0.870 176 1HB LYS 23 1HB LYS 23 7.935 2.213 -0.754 177 2HB LYS 23 2HB LYS 23 7.713 2.136 0.972 178 1HG LYS 23 2HG LYS 23 9.985 2.814 0.502 179 2HG LYS 23 1HG LYS 23 9.980 1.267 1.315 180 1HD LYS 23 2HD LYS 23 10.356 0.092 -0.844 181 2HD LYS 23 1HD LYS 23 10.292 1.625 -1.706 182 1HE LYS 23 2HE LYS 23 12.267 2.424 -0.418 183 2HE LYS 23 1HE LYS 23 12.338 0.896 0.439 184 1HZ LYS 23 1HZ LYS 23 13.502 0.062 -1.206 185 2HZ LYS 23 2HZ LYS 23 13.428 1.544 -2.031 186 3HZ LYS 23 3HZ LYS 23 12.239 0.363 -2.302 187 H THR 24 H THR 24 6.811 0.353 2.309 188 HA THR 24 HA THR 24 8.680 -1.678 3.457 189 HB THR 24 HB THR 24 7.429 0.710 4.947 190 HG1 THR 24 HG1 THR 24 10.084 0.735 4.383 191 1HG2 THR 24 1HG2 THR 24 8.446 -1.206 6.414 192 2HG2 THR 24 2HG2 THR 24 9.301 0.316 6.534 193 3HG2 THR 24 3HG2 THR 24 9.944 -0.974 5.533 194 H LYS 25 H LYS 25 6.414 -2.706 2.422 195 HA LYS 25 HA LYS 25 5.298 -4.077 4.758 196 1HB LYS 25 1HB LYS 25 3.442 -2.483 2.887 197 2HB LYS 25 2HB LYS 25 2.887 -3.756 3.961 198 1HG LYS 25 2HG LYS 25 4.260 -1.242 4.962 199 2HG LYS 25 1HG LYS 25 2.538 -1.482 4.896 200 1HD LYS 25 2HD LYS 25 2.649 -3.428 6.383 201 2HD LYS 25 1HD LYS 25 4.397 -3.309 6.469 202 1HE LYS 25 2HE LYS 25 2.503 -1.097 7.381 203 2HE LYS 25 1HE LYS 25 3.284 -2.252 8.450 204 1HZ LYS 25 1HZ LYS 25 5.032 -0.945 8.491 205 2HZ LYS 25 2HZ LYS 25 4.327 0.110 7.357 206 3HZ LYS 25 3HZ LYS 25 5.261 -1.204 6.836 207 H HIS 26 H HIS 26 5.373 -3.601 1.342 208 HA HIS 26 HA HIS 26 4.844 -6.505 0.847 209 1HB HIS 26 1HB HIS 26 4.201 -4.143 -0.954 210 2HB HIS 26 2HB HIS 26 3.890 -5.823 -1.355 211 HD1 HIS 26 HD1 HIS 26 2.499 -6.858 1.041 212 HD2 HIS 26 HD2 HIS 26 1.787 -3.052 -0.268 213 HE1 HIS 26 HE1 HIS 26 0.312 -6.219 1.947 214 H SER 27 H SER 27 6.690 -3.710 -0.184 215 HA SER 27 HA SER 27 8.539 -5.516 -1.691 216 1HB SER 27 2HB SER 27 9.099 -3.378 -3.001 217 2HB SER 27 1HB SER 27 7.414 -3.883 -3.157 218 HG SER 27 HG SER 27 8.443 -1.681 -2.002 219 H LYS 28 H LYS 28 8.972 -5.521 0.909 220 HA LYS 28 HA LYS 28 11.494 -3.935 1.267 221 1HB LYS 28 1HB LYS 28 9.422 -3.280 2.701 222 2HB LYS 28 2HB LYS 28 9.639 -4.781 3.572 223 1HG LYS 28 2HG LYS 28 11.719 -2.582 3.285 224 2HG LYS 28 1HG LYS 28 10.761 -2.878 4.710 225 1HD LYS 28 2HD LYS 28 12.843 -4.805 3.564 226 2HD LYS 28 1HD LYS 28 13.043 -3.787 4.962 227 1HE LYS 28 2HE LYS 28 10.941 -5.990 4.797 228 2HE LYS 28 1HE LYS 28 12.477 -6.113 5.633 229 1HZ LYS 28 1HZ LYS 28 10.091 -5.018 6.548 230 2HZ LYS 28 2HZ LYS 28 11.222 -3.752 6.444 231 3HZ LYS 28 3HZ LYS 28 11.581 -5.134 7.362 232 H GLU 29 H GLU 29 9.667 -6.415 2.767 233 HA GLU 29 HA GLU 29 10.852 -8.298 3.947 234 1HB GLU 29 1HB GLU 29 9.415 -8.867 1.324 235 2HB GLU 29 2HB GLU 29 9.832 -10.136 2.453 236 1HG GLU 29 2HG GLU 29 7.485 -9.437 2.790 237 2HG GLU 29 1HG GLU 29 8.444 -9.093 4.215 238 H LYS 30 H LYS 30 13.123 -7.886 3.759 239 HA LYS 30 HA LYS 30 14.444 -9.416 1.543 240 1HB LYS 30 1HB LYS 30 14.946 -6.819 2.100 241 2HB LYS 30 2HB LYS 30 15.981 -7.533 3.328 242 1HG LYS 30 2HG LYS 30 16.571 -9.038 1.015 243 2HG LYS 30 1HG LYS 30 16.315 -7.431 0.389 244 1HD LYS 30 2HD LYS 30 18.281 -8.216 2.576 245 2HD LYS 30 1HD LYS 30 18.682 -7.799 0.926 246 1HE LYS 30 2HE LYS 30 17.785 -5.475 1.315 247 2HE LYS 30 1HE LYS 30 17.495 -5.898 2.998 248 1HZ LYS 30 1HZ LYS 30 19.579 -5.458 3.449 249 2HZ LYS 30 2HZ LYS 30 19.860 -5.031 1.827 250 3HZ LYS 30 3HZ LYS 30 20.105 -6.630 2.342 Start of MODEL 29 1 1H LYS 1 1H LYS 1 -7.377 12.501 -1.266 2 2H LYS 1 2H LYS 1 -8.802 13.415 -1.157 3 3H LYS 1 3H LYS 1 -8.152 13.036 -2.678 4 HA LYS 1 HA LYS 1 -10.004 11.578 -1.166 5 1HB LYS 1 2HB LYS 1 -10.188 10.293 -3.239 6 2HB LYS 1 1HB LYS 1 -9.907 11.961 -3.687 7 1HG LYS 1 2HG LYS 1 -7.421 11.425 -3.888 8 2HG LYS 1 1HG LYS 1 -7.814 9.740 -3.603 9 1HD LYS 1 2HD LYS 1 -9.372 9.835 -5.604 10 2HD LYS 1 1HD LYS 1 -8.765 11.453 -5.916 11 1HE LYS 1 2HE LYS 1 -7.506 9.833 -7.280 12 2HE LYS 1 1HE LYS 1 -6.431 10.525 -6.075 13 1HZ LYS 1 1HZ LYS 1 -7.660 8.264 -4.953 14 2HZ LYS 1 2HZ LYS 1 -6.029 8.519 -5.322 15 3HZ LYS 1 3HZ LYS 1 -7.066 7.848 -6.487 16 H THR 2 H THR 2 -9.797 9.015 -1.395 17 HA THR 2 HA THR 2 -7.243 8.281 0.006 18 HB THR 2 HB THR 2 -8.592 6.332 0.947 19 HG1 THR 2 HG1 THR 2 -10.163 7.155 -1.077 20 1HG2 THR 2 1HG2 THR 2 -8.762 8.578 2.196 21 2HG2 THR 2 2HG2 THR 2 -10.210 7.591 2.319 22 3HG2 THR 2 3HG2 THR 2 -10.174 8.945 1.205 23 H TYR 3 H TYR 3 -6.551 6.094 -0.381 24 HA TYR 3 HA TYR 3 -7.046 5.073 -3.156 25 1HB TYR 3 1HB TYR 3 -4.270 4.986 -1.867 26 2HB TYR 3 2HB TYR 3 -4.711 4.792 -3.558 27 HD1 TYR 3 HD1 TYR 3 -4.969 7.446 -0.891 28 HD2 TYR 3 HD2 TYR 3 -4.164 6.556 -4.986 29 HE1 TYR 3 HE1 TYR 3 -4.474 9.789 -1.311 30 HE2 TYR 3 HE2 TYR 3 -3.658 8.921 -5.387 31 HH TYR 3 HH TYR 3 -3.526 11.240 -2.741 32 H GLN 4 H GLN 4 -6.257 2.690 -3.235 33 HA GLN 4 HA GLN 4 -6.511 1.426 -0.518 34 1HB GLN 4 1HB GLN 4 -8.642 1.230 -1.896 35 2HB GLN 4 2HB GLN 4 -7.729 0.335 -3.107 36 1HG GLN 4 2HG GLN 4 -7.232 -1.460 -1.524 37 2HG GLN 4 1HG GLN 4 -7.839 -0.511 -0.172 38 1HE2 GLN 4 1HE2 GLN 4 -9.748 -1.307 0.513 39 2HE2 GLN 4 2HE2 GLN 4 -10.975 -1.950 -0.466 40 H CYS 5 H CYS 5 -5.639 -0.791 -0.505 41 HA CYS 5 HA CYS 5 -3.058 -0.878 -1.942 42 1HB CYS 5 1HB CYS 5 -3.022 -1.153 0.488 43 2HB CYS 5 2HB CYS 5 -4.164 -2.486 0.366 44 H GLN 6 H GLN 6 -5.403 -3.351 -0.996 45 HA GLN 6 HA GLN 6 -6.550 -4.941 -2.287 46 1HB GLN 6 1HB GLN 6 -5.997 -3.473 -4.395 47 2HB GLN 6 2HB GLN 6 -4.603 -4.518 -4.613 48 1HG GLN 6 2HG GLN 6 -6.139 -6.516 -4.677 49 2HG GLN 6 1HG GLN 6 -7.505 -5.416 -4.564 50 1HE2 GLN 6 1HE2 GLN 6 -5.468 -7.002 -6.731 51 2HE2 GLN 6 2HE2 GLN 6 -5.794 -6.077 -8.113 52 H TYR 7 H TYR 7 -3.279 -4.832 -1.473 53 HA TYR 7 HA TYR 7 -2.739 -7.664 -2.194 54 1HB TYR 7 1HB TYR 7 -0.949 -5.725 -0.660 55 2HB TYR 7 2HB TYR 7 -0.468 -7.255 -1.380 56 HD1 TYR 7 HD1 TYR 7 -1.498 -7.268 -4.069 57 HD2 TYR 7 HD2 TYR 7 -0.009 -3.938 -1.838 58 HE1 TYR 7 HE1 TYR 7 -0.958 -6.094 -6.149 59 HE2 TYR 7 HE2 TYR 7 0.516 -2.791 -3.919 60 HH TYR 7 HH TYR 7 -0.506 -3.989 -7.012 61 H CYS 8 H CYS 8 -2.931 -5.633 0.691 62 HA CYS 8 HA CYS 8 -3.308 -8.091 2.371 63 1HB CYS 8 1HB CYS 8 -2.512 -6.751 4.234 64 2HB CYS 8 2HB CYS 8 -1.343 -6.712 2.947 65 H GLU 9 H GLU 9 -4.558 -5.152 1.270 66 HA GLU 9 HA GLU 9 -6.791 -4.472 1.043 67 1HB GLU 9 1HB GLU 9 -7.509 -6.063 3.570 68 2HB GLU 9 2HB GLU 9 -8.605 -5.339 2.431 69 1HG GLU 9 2HG GLU 9 -7.008 -7.897 2.073 70 2HG GLU 9 1HG GLU 9 -8.710 -7.617 1.876 71 H LEU 10 H LEU 10 -4.941 -2.945 1.924 72 HA LEU 10 HA LEU 10 -5.901 -1.569 4.403 73 1HB LEU 10 1HB LEU 10 -3.419 -2.291 4.195 74 2HB LEU 10 2HB LEU 10 -3.289 -1.130 2.879 75 HG LEU 10 HG LEU 10 -4.206 0.601 4.671 76 1HD1 LEU 10 1HD1 LEU 10 -3.564 0.033 6.974 77 2HD1 LEU 10 2HD1 LEU 10 -3.068 -1.568 6.458 78 3HD1 LEU 10 3HD1 LEU 10 -4.763 -1.106 6.378 79 1HD2 LEU 10 1HD2 LEU 10 -1.926 1.108 5.358 80 2HD2 LEU 10 2HD2 LEU 10 -1.979 0.718 3.651 81 3HD2 LEU 10 3HD2 LEU 10 -1.382 -0.469 4.807 82 H ARG 11 H ARG 11 -5.909 0.816 4.257 83 HA ARG 11 HA ARG 11 -6.466 1.855 1.509 84 1HB ARG 11 1HB ARG 11 -8.492 1.445 3.141 85 2HB ARG 11 2HB ARG 11 -7.873 2.836 4.019 86 1HG ARG 11 2HG ARG 11 -8.057 4.229 1.928 87 2HG ARG 11 1HG ARG 11 -8.627 2.819 1.055 88 1HD ARG 11 2HD ARG 11 -10.543 2.690 2.765 89 2HD ARG 11 1HD ARG 11 -10.064 4.308 3.271 90 HE ARG 11 HE ARG 11 -10.503 5.062 0.912 91 1HH1 ARG 11 2HH2 ARG 11 -10.753 1.869 0.511 92 2HH1 ARG 11 1HH2 ARG 11 -12.401 1.827 -0.026 93 1HH2 ARG 11 1HH1 ARG 11 -12.988 5.156 0.908 94 2HH2 ARG 11 2HH1 ARG 11 -13.696 3.739 0.204 95 H SER 12 H SER 12 -6.003 4.134 1.336 96 HA SER 12 HA SER 12 -3.985 5.167 3.285 97 1HB SER 12 2HB SER 12 -3.972 5.445 0.240 98 2HB SER 12 1HB SER 12 -2.751 6.114 1.328 99 HG SER 12 HG SER 12 -3.230 3.529 1.919 100 H ALA 13 H ALA 13 -3.568 7.540 2.826 101 HA ALA 13 HA ALA 13 -6.180 8.999 2.698 102 1HB ALA 13 1HB ALA 13 -5.132 10.634 4.256 103 2HB ALA 13 2HB ALA 13 -3.654 9.682 4.258 104 3HB ALA 13 3HB ALA 13 -5.126 9.021 4.947 105 H ASP 14 H ASP 14 -2.709 9.310 2.055 106 HA ASP 14 HA ASP 14 -3.329 11.231 -0.168 107 1HB ASP 14 1HB ASP 14 -2.259 12.274 1.874 108 2HB ASP 14 2HB ASP 14 -0.883 11.219 1.646 109 H SER 15 H SER 15 -1.725 11.230 -1.894 110 HA SER 15 HA SER 15 -1.269 8.724 -3.069 111 1HB SER 15 2HB SER 15 0.411 10.019 -4.530 112 2HB SER 15 1HB SER 15 -1.125 10.869 -4.341 113 HG SER 15 HG SER 15 1.315 11.585 -3.492 114 H SER 16 H SER 16 0.899 10.720 -1.211 115 HA SER 16 HA SER 16 3.238 9.147 -1.195 116 1HB SER 16 2HB SER 16 2.213 10.907 1.104 117 2HB SER 16 1HB SER 16 3.908 10.538 0.732 118 HG SER 16 HG SER 16 2.026 11.991 -0.767 119 H ASN 17 H ASN 17 0.652 9.348 1.215 120 HA ASN 17 HA ASN 17 1.321 7.458 3.079 121 1HB ASN 17 1HB ASN 17 -0.750 8.831 3.106 122 2HB ASN 17 2HB ASN 17 -1.458 7.833 1.854 123 1HD2 ASN 17 2HD2 ASN 17 -1.713 8.336 5.021 124 2HD2 ASN 17 1HD2 ASN 17 -2.115 6.774 5.561 125 H LEU 18 H LEU 18 -0.450 6.722 0.121 126 HA LEU 18 HA LEU 18 -0.372 3.874 0.465 127 1HB LEU 18 1HB LEU 18 -1.973 5.061 -1.140 128 2HB LEU 18 2HB LEU 18 -0.604 5.486 -2.159 129 HG LEU 18 HG LEU 18 -0.135 2.948 -2.347 130 1HD1 LEU 18 1HD1 LEU 18 -2.037 1.442 -1.854 131 2HD1 LEU 18 2HD1 LEU 18 -2.945 2.778 -1.173 132 3HD1 LEU 18 3HD1 LEU 18 -1.485 2.214 -0.376 133 1HD2 LEU 18 1HD2 LEU 18 -1.166 4.198 -4.187 134 2HD2 LEU 18 2HD2 LEU 18 -2.753 3.974 -3.473 135 3HD2 LEU 18 3HD2 LEU 18 -1.850 2.590 -4.073 136 H LYS 19 H LYS 19 1.551 5.887 -1.739 137 HA LYS 19 HA LYS 19 3.264 4.083 -2.866 138 1HB LYS 19 1HB LYS 19 3.290 6.617 -3.124 139 2HB LYS 19 2HB LYS 19 4.197 6.702 -1.627 140 1HG LYS 19 2HG LYS 19 5.947 5.162 -2.707 141 2HG LYS 19 1HG LYS 19 5.043 5.292 -4.199 142 1HD LYS 19 2HD LYS 19 6.834 6.911 -4.312 143 2HD LYS 19 1HD LYS 19 5.334 7.797 -4.130 144 1HE LYS 19 2HE LYS 19 7.092 8.711 -2.634 145 2HE LYS 19 1HE LYS 19 5.785 8.054 -1.671 146 1HZ LYS 19 1HZ LYS 19 8.473 7.382 -1.610 147 2HZ LYS 19 2HZ LYS 19 7.655 6.023 -2.214 148 3HZ LYS 19 3HZ LYS 19 7.204 6.688 -0.716 149 H THR 20 H THR 20 3.830 5.618 0.249 150 HA THR 20 HA THR 20 6.155 4.175 0.998 151 HB THR 20 HB THR 20 5.502 4.932 3.397 152 HG1 THR 20 HG1 THR 20 3.360 6.029 1.924 153 1HG2 THR 20 1HG2 THR 20 5.574 7.365 2.932 154 2HG2 THR 20 2HG2 THR 20 5.106 7.113 1.262 155 3HG2 THR 20 3HG2 THR 20 6.684 6.579 1.822 156 H HIS 21 H HIS 21 2.709 3.584 2.037 157 HA HIS 21 HA HIS 21 3.098 1.339 3.586 158 1HB HIS 21 1HB HIS 21 0.815 2.169 3.238 159 2HB HIS 21 2HB HIS 21 0.885 1.855 1.518 160 HD1 HIS 21 HD1 HIS 21 1.572 -0.305 4.537 161 HD2 HIS 21 HD2 HIS 21 -0.420 -0.506 0.974 162 HE1 HIS 21 HE1 HIS 21 0.611 -2.582 4.401 163 H ILE 22 H ILE 22 2.558 1.226 0.089 164 HA ILE 22 HA ILE 22 3.075 -1.479 -0.396 165 HB ILE 22 HB ILE 22 3.430 1.031 -2.096 166 1HG1 ILE 22 2HG1 ILE 22 1.590 0.087 -3.417 167 2HG1 ILE 22 1HG1 ILE 22 1.666 -1.417 -2.529 168 1HG2 ILE 22 1HG2 ILE 22 3.907 -0.371 -4.092 169 2HG2 ILE 22 2HG2 ILE 22 4.033 -1.800 -3.077 170 3HG2 ILE 22 3HG2 ILE 22 5.206 -0.498 -2.936 171 1HD1 ILE 22 1HD ILE 22 0.921 -0.267 -0.493 172 2HD1 ILE 22 2HD ILE 22 -0.231 -0.058 -1.788 173 3HD1 ILE 22 3HD ILE 22 0.849 1.260 -1.352 174 H LYS 23 H LYS 23 5.512 1.044 -1.066 175 HA LYS 23 HA LYS 23 7.726 -0.502 -1.395 176 1HB LYS 23 1HB LYS 23 7.442 2.225 -0.064 177 2HB LYS 23 2HB LYS 23 9.017 1.534 -0.410 178 1HG LYS 23 2HG LYS 23 6.863 1.760 -2.554 179 2HG LYS 23 1HG LYS 23 7.995 3.058 -2.244 180 1HD LYS 23 2HD LYS 23 9.869 1.810 -2.956 181 2HD LYS 23 1HD LYS 23 9.103 0.258 -2.735 182 1HE LYS 23 2HE LYS 23 8.315 2.287 -4.874 183 2HE LYS 23 1HE LYS 23 9.290 0.848 -5.148 184 1HZ LYS 23 1HZ LYS 23 6.982 0.089 -3.777 185 2HZ LYS 23 2HZ LYS 23 7.468 -0.319 -5.352 186 3HZ LYS 23 3HZ LYS 23 6.521 1.071 -5.084 187 H THR 24 H THR 24 6.403 0.207 1.757 188 HA THR 24 HA THR 24 8.681 -1.056 3.081 189 HB THR 24 HB THR 24 6.201 0.313 4.244 190 HG1 THR 24 HG1 THR 24 8.447 1.130 3.019 191 1HG2 THR 24 1HG2 THR 24 7.475 -1.181 5.934 192 2HG2 THR 24 2HG2 THR 24 7.585 0.532 6.290 193 3HG2 THR 24 3HG2 THR 24 8.934 -0.287 5.519 194 H LYS 25 H LYS 25 5.294 -1.844 2.843 195 HA LYS 25 HA LYS 25 5.842 -4.366 4.344 196 1HB LYS 25 1HB LYS 25 3.263 -2.909 3.707 197 2HB LYS 25 2HB LYS 25 3.318 -4.489 4.488 198 1HG LYS 25 2HG LYS 25 4.781 -3.480 6.294 199 2HG LYS 25 1HG LYS 25 4.669 -1.931 5.491 200 1HD LYS 25 2HD LYS 25 3.085 -2.035 7.377 201 2HD LYS 25 1HD LYS 25 2.230 -1.867 5.860 202 1HE LYS 25 2HE LYS 25 1.162 -3.568 7.352 203 2HE LYS 25 1HE LYS 25 1.710 -4.305 5.860 204 1HZ LYS 25 1HZ LYS 25 2.965 -5.663 7.025 205 2HZ LYS 25 2HZ LYS 25 2.393 -4.970 8.466 206 3HZ LYS 25 3HZ LYS 25 3.803 -4.370 7.734 207 H HIS 26 H HIS 26 5.595 -3.435 1.158 208 HA HIS 26 HA HIS 26 4.942 -6.227 0.358 209 1HB HIS 26 1HB HIS 26 3.931 -3.681 -0.956 210 2HB HIS 26 2HB HIS 26 3.739 -5.287 -1.637 211 HD1 HIS 26 HD1 HIS 26 2.747 -6.884 0.650 212 HD2 HIS 26 HD2 HIS 26 1.549 -3.004 0.185 213 HE1 HIS 26 HE1 HIS 26 0.630 -6.664 1.904 214 H SER 27 H SER 27 6.446 -3.252 -0.592 215 HA SER 27 HA SER 27 8.011 -2.697 -2.256 216 1HB SER 27 2HB SER 27 10.177 -3.990 -1.883 217 2HB SER 27 1HB SER 27 9.418 -3.611 -0.335 218 HG SER 27 HG SER 27 9.864 -6.005 -1.478 219 H LYS 28 H LYS 28 6.019 -3.663 -3.402 220 HA LYS 28 HA LYS 28 5.107 -4.686 -5.273 221 1HB LYS 28 1HB LYS 28 7.183 -3.568 -6.288 222 2HB LYS 28 2HB LYS 28 8.051 -5.086 -6.108 223 1HG LYS 28 2HG LYS 28 6.520 -6.244 -7.582 224 2HG LYS 28 1HG LYS 28 5.418 -4.892 -7.622 225 1HD LYS 28 2HD LYS 28 8.257 -4.894 -8.754 226 2HD LYS 28 1HD LYS 28 6.791 -5.068 -9.692 227 1HE LYS 28 2HE LYS 28 7.607 -2.579 -8.104 228 2HE LYS 28 1HE LYS 28 7.520 -2.754 -9.846 229 1HZ LYS 28 1HZ LYS 28 5.042 -3.488 -8.820 230 2HZ LYS 28 2HZ LYS 28 5.431 -2.147 -9.775 231 3HZ LYS 28 3HZ LYS 28 5.484 -2.025 -8.087 232 H GLU 29 H GLU 29 4.716 -6.079 -3.442 233 HA GLU 29 HA GLU 29 4.600 -8.070 -2.266 234 1HB GLU 29 1HB GLU 29 4.439 -8.992 -5.179 235 2HB GLU 29 2HB GLU 29 3.851 -9.921 -3.814 236 1HG GLU 29 2HG GLU 29 2.823 -7.190 -4.713 237 2HG GLU 29 1HG GLU 29 1.973 -8.717 -4.842 238 H LYS 30 H LYS 30 6.416 -9.404 -5.026 239 HA LYS 30 HA LYS 30 8.503 -10.362 -3.090 240 1HB LYS 30 1HB LYS 30 7.338 -11.785 -5.531 241 2HB LYS 30 2HB LYS 30 8.836 -12.281 -4.752 242 1HG LYS 30 2HG LYS 30 7.228 -13.698 -3.776 243 2HG LYS 30 1HG LYS 30 7.533 -12.476 -2.575 244 1HD LYS 30 2HD LYS 30 5.139 -12.928 -2.690 245 2HD LYS 30 1HD LYS 30 5.423 -11.292 -3.211 246 1HE LYS 30 2HE LYS 30 3.811 -12.418 -4.700 247 2HE LYS 30 1HE LYS 30 5.265 -12.075 -5.615 248 1HZ LYS 30 1HZ LYS 30 4.049 -14.530 -5.177 249 2HZ LYS 30 2HZ LYS 30 5.528 -14.573 -4.349 250 3HZ LYS 30 3HZ LYS 30 5.498 -14.221 -6.009 Start of MODEL 30 1 1H LYS 1 1H LYS 1 -10.485 8.731 -7.907 2 2H LYS 1 2H LYS 1 -10.701 7.651 -9.201 3 3H LYS 1 3H LYS 1 -9.430 8.777 -9.237 4 HA LYS 1 HA LYS 1 -9.436 6.175 -8.239 5 1HB LYS 1 2HB LYS 1 -7.365 8.400 -8.212 6 2HB LYS 1 1HB LYS 1 -6.992 6.748 -7.772 7 1HG LYS 1 2HG LYS 1 -7.617 5.969 -10.028 8 2HG LYS 1 1HG LYS 1 -8.063 7.609 -10.491 9 1HD LYS 1 2HD LYS 1 -5.744 8.378 -10.106 10 2HD LYS 1 1HD LYS 1 -5.281 6.797 -9.506 11 1HE LYS 1 2HE LYS 1 -5.706 5.798 -11.725 12 2HE LYS 1 1HE LYS 1 -6.240 7.356 -12.350 13 1HZ LYS 1 1HZ LYS 1 -4.148 7.859 -12.767 14 2HZ LYS 1 2HZ LYS 1 -3.646 6.353 -12.166 15 3HZ LYS 1 3HZ LYS 1 -3.747 7.692 -11.125 16 H THR 2 H THR 2 -8.471 5.424 -6.343 17 HA THR 2 HA THR 2 -8.842 7.046 -3.859 18 HB THR 2 HB THR 2 -9.647 4.086 -4.280 19 HG1 THR 2 HG1 THR 2 -11.560 5.777 -3.457 20 1HG2 THR 2 1HG2 THR 2 -10.660 4.293 -1.989 21 2HG2 THR 2 2HG2 THR 2 -10.064 5.936 -1.839 22 3HG2 THR 2 3HG2 THR 2 -8.948 4.576 -1.840 23 H TYR 3 H TYR 3 -7.656 5.751 -2.063 24 HA TYR 3 HA TYR 3 -5.080 4.679 -3.147 25 1HB TYR 3 1HB TYR 3 -5.500 6.536 -0.740 26 2HB TYR 3 2HB TYR 3 -3.948 5.937 -1.293 27 HD1 TYR 3 HD1 TYR 3 -6.478 8.457 -1.800 28 HD2 TYR 3 HD2 TYR 3 -3.283 6.432 -3.745 29 HE1 TYR 3 HE1 TYR 3 -6.412 10.209 -3.509 30 HE2 TYR 3 HE2 TYR 3 -3.218 8.176 -5.451 31 HH TYR 3 HH TYR 3 -4.103 10.055 -6.212 32 H GLN 4 H GLN 4 -6.243 2.718 -2.966 33 HA GLN 4 HA GLN 4 -6.414 1.547 -0.206 34 1HB GLN 4 1HB GLN 4 -8.405 1.702 -2.060 35 2HB GLN 4 2HB GLN 4 -7.620 0.241 -2.657 36 1HG GLN 4 2HG GLN 4 -8.795 0.628 0.111 37 2HG GLN 4 1HG GLN 4 -9.557 -0.225 -1.205 38 1HE2 GLN 4 1HE2 GLN 4 -8.808 -2.350 -1.730 39 2HE2 GLN 4 2HE2 GLN 4 -7.793 -3.218 -0.684 40 H CYS 5 H CYS 5 -5.575 -0.764 -0.207 41 HA CYS 5 HA CYS 5 -3.187 -0.997 -1.983 42 1HB CYS 5 1HB CYS 5 -2.777 -1.019 0.457 43 2HB CYS 5 2HB CYS 5 -3.876 -2.386 0.633 44 H GLN 6 H GLN 6 -2.787 -3.055 -2.974 45 HA GLN 6 HA GLN 6 -5.228 -4.772 -3.260 46 1HB GLN 6 1HB GLN 6 -4.552 -3.248 -5.248 47 2HB GLN 6 2HB GLN 6 -3.112 -4.226 -5.395 48 1HG GLN 6 2HG GLN 6 -4.775 -4.982 -7.012 49 2HG GLN 6 1HG GLN 6 -4.559 -6.254 -5.828 50 1HE2 GLN 6 1HE2 GLN 6 -6.879 -4.326 -7.388 51 2HE2 GLN 6 2HE2 GLN 6 -8.200 -4.658 -6.374 52 H TYR 7 H TYR 7 -3.219 -5.040 -1.360 53 HA TYR 7 HA TYR 7 -2.116 -7.727 -2.038 54 1HB TYR 7 1HB TYR 7 -0.701 -5.434 -0.582 55 2HB TYR 7 2HB TYR 7 -0.069 -7.071 -0.652 56 HD1 TYR 7 HD1 TYR 7 -0.271 -8.070 -3.233 57 HD2 TYR 7 HD2 TYR 7 0.283 -3.973 -2.184 58 HE1 TYR 7 HE1 TYR 7 0.689 -7.633 -5.432 59 HE2 TYR 7 HE2 TYR 7 1.249 -3.551 -4.391 60 HH TYR 7 HH TYR 7 1.593 -6.146 -6.791 61 H CYS 8 H CYS 8 -2.773 -5.420 0.593 62 HA CYS 8 HA CYS 8 -3.855 -7.672 2.233 63 1HB CYS 8 1HB CYS 8 -3.033 -6.421 4.176 64 2HB CYS 8 2HB CYS 8 -1.707 -6.734 3.094 65 H GLU 9 H GLU 9 -4.328 -4.662 3.591 66 HA GLU 9 HA GLU 9 -6.535 -3.727 1.958 67 1HB GLU 9 1HB GLU 9 -7.594 -5.728 3.047 68 2HB GLU 9 2HB GLU 9 -7.144 -5.124 4.625 69 1HG GLU 9 2HG GLU 9 -9.578 -4.754 3.886 70 2HG GLU 9 1HG GLU 9 -8.775 -3.347 4.526 71 H LEU 10 H LEU 10 -4.553 -2.242 2.470 72 HA LEU 10 HA LEU 10 -5.168 -0.576 4.882 73 1HB LEU 10 1HB LEU 10 -2.848 -1.461 4.717 74 2HB LEU 10 2HB LEU 10 -2.645 -0.675 3.153 75 HG LEU 10 HG LEU 10 -3.597 1.160 5.329 76 1HD1 LEU 10 1HD1 LEU 10 -0.778 -0.011 5.474 77 2HD1 LEU 10 2HD1 LEU 10 -2.052 -0.307 6.642 78 3HD1 LEU 10 3HD1 LEU 10 -1.401 1.310 6.448 79 1HD2 LEU 10 1HD2 LEU 10 -2.843 1.948 3.061 80 2HD2 LEU 10 2HD2 LEU 10 -1.248 1.292 3.377 81 3HD2 LEU 10 3HD2 LEU 10 -1.859 2.624 4.343 82 H ARG 11 H ARG 11 -6.437 1.015 4.429 83 HA ARG 11 HA ARG 11 -6.308 2.373 1.772 84 1HB ARG 11 1HB ARG 11 -8.730 2.955 2.205 85 2HB ARG 11 2HB ARG 11 -8.385 1.250 1.997 86 1HG ARG 11 2HG ARG 11 -8.455 0.862 4.426 87 2HG ARG 11 1HG ARG 11 -8.697 2.570 4.723 88 1HD ARG 11 2HD ARG 11 -10.816 1.147 4.770 89 2HD ARG 11 1HD ARG 11 -10.886 2.513 3.660 90 HE ARG 11 HE ARG 11 -10.204 -0.253 2.718 91 1HH1 ARG 11 1HH1 ARG 11 -10.093 1.896 0.727 92 2HH1 ARG 11 2HH1 ARG 11 -11.678 1.869 0.033 93 1HH2 ARG 11 1HH2 ARG 11 -13.027 0.040 2.700 94 2HH2 ARG 11 2HH2 ARG 11 -13.385 0.793 1.182 95 H SER 12 H SER 12 -6.090 4.379 1.627 96 HA SER 12 HA SER 12 -6.058 6.220 3.963 97 1HB SER 12 2HB SER 12 -4.012 7.303 2.855 98 2HB SER 12 1HB SER 12 -3.699 5.624 3.306 99 HG SER 12 HG SER 12 -3.727 6.712 0.859 100 H ALA 13 H ALA 13 -5.697 8.520 2.834 101 HA ALA 13 HA ALA 13 -7.905 8.862 0.841 102 1HB ALA 13 1HB ALA 13 -8.426 9.805 3.080 103 2HB ALA 13 2HB ALA 13 -8.254 11.087 1.893 104 3HB ALA 13 3HB ALA 13 -6.956 10.762 3.032 105 H ASP 14 H ASP 14 -4.650 9.488 1.685 106 HA ASP 14 HA ASP 14 -4.226 11.175 -0.750 107 1HB ASP 14 1HB ASP 14 -2.583 11.018 1.812 108 2HB ASP 14 2HB ASP 14 -2.210 12.044 0.441 109 H SER 15 H SER 15 -1.903 11.000 -1.480 110 HA SER 15 HA SER 15 -1.064 8.128 -1.725 111 1HB SER 15 2HB SER 15 -1.923 9.292 -3.878 112 2HB SER 15 1HB SER 15 -0.557 10.392 -3.739 113 HG SER 15 HG SER 15 0.274 7.867 -3.340 114 H SER 16 H SER 16 -0.357 9.354 0.405 115 HA SER 16 HA SER 16 2.392 10.474 0.088 116 1HB SER 16 2HB SER 16 1.987 11.325 2.465 117 2HB SER 16 1HB SER 16 0.886 12.014 1.266 118 HG SER 16 HG SER 16 -0.156 9.708 2.031 119 H ASN 17 H ASN 17 0.413 8.317 1.964 120 HA ASN 17 HA ASN 17 2.791 6.845 2.974 121 1HB ASN 17 1HB ASN 17 -0.041 7.154 3.993 122 2HB ASN 17 2HB ASN 17 1.052 5.936 4.637 123 1HD2 ASN 17 1HD2 ASN 17 0.968 9.540 4.019 124 2HD2 ASN 17 2HD2 ASN 17 1.909 9.882 5.383 125 H LEU 18 H LEU 18 0.195 6.480 0.735 126 HA LEU 18 HA LEU 18 0.008 3.591 1.016 127 1HB LEU 18 1HB LEU 18 -1.832 4.962 -0.042 128 2HB LEU 18 2HB LEU 18 -0.761 5.329 -1.387 129 HG LEU 18 HG LEU 18 -0.533 2.776 -1.759 130 1HD1 LEU 18 1HD1 LEU 18 -2.286 1.347 -0.761 131 2HD1 LEU 18 2HD1 LEU 18 -2.923 2.711 0.140 132 3HD1 LEU 18 3HD1 LEU 18 -1.336 2.070 0.519 133 1HD2 LEU 18 1HD2 LEU 18 -2.005 4.192 -3.162 134 2HD2 LEU 18 2HD2 LEU 18 -3.305 3.949 -2.007 135 3HD2 LEU 18 3HD2 LEU 18 -2.679 2.588 -2.920 136 H LYS 19 H LYS 19 1.532 5.688 -1.459 137 HA LYS 19 HA LYS 19 2.772 3.744 -3.022 138 1HB LYS 19 1HB LYS 19 4.538 5.505 -3.483 139 2HB LYS 19 2HB LYS 19 2.901 6.090 -3.664 140 1HG LYS 19 2HG LYS 19 3.030 7.121 -1.375 141 2HG LYS 19 1HG LYS 19 4.687 6.547 -1.245 142 1HD LYS 19 2HD LYS 19 5.387 7.893 -3.161 143 2HD LYS 19 1HD LYS 19 3.736 8.420 -3.436 144 1HE LYS 19 2HE LYS 19 5.008 10.148 -2.184 145 2HE LYS 19 1HE LYS 19 3.726 9.500 -1.176 146 1HZ LYS 19 1HZ LYS 19 5.178 8.883 0.290 147 2HZ LYS 19 2HZ LYS 19 6.437 9.578 -0.626 148 3HZ LYS 19 3HZ LYS 19 6.028 7.940 -0.833 149 H THR 20 H THR 20 4.023 5.224 -0.064 150 HA THR 20 HA THR 20 6.447 3.696 0.084 151 HB THR 20 HB THR 20 6.460 4.492 2.542 152 HG1 THR 20 HG1 THR 20 4.539 4.846 3.276 153 1HG2 THR 20 1HG2 THR 20 5.488 6.691 0.640 154 2HG2 THR 20 2HG2 THR 20 7.160 6.150 0.686 155 3HG2 THR 20 3HG2 THR 20 6.441 6.922 2.089 156 H HIS 21 H HIS 21 3.323 3.334 1.809 157 HA HIS 21 HA HIS 21 3.659 1.167 3.378 158 1HB HIS 21 1HB HIS 21 1.444 2.099 3.214 159 2HB HIS 21 2HB HIS 21 1.327 1.791 1.498 160 HD1 HIS 21 HD1 HIS 21 1.366 -0.138 4.703 161 HD2 HIS 21 HD2 HIS 21 0.408 -0.695 0.774 162 HE1 HIS 21 HE1 HIS 21 0.282 -2.357 4.562 163 H ILE 22 H ILE 22 2.659 0.739 0.005 164 HA ILE 22 HA ILE 22 3.059 -2.017 -0.172 165 HB ILE 22 HB ILE 22 3.464 0.066 -2.386 166 1HG1 ILE 22 2HG1 ILE 22 0.957 -1.500 -1.550 167 2HG1 ILE 22 1HG1 ILE 22 1.232 0.190 -1.192 168 1HG2 ILE 22 1HG2 ILE 22 4.343 -2.228 -2.965 169 2HG2 ILE 22 2HG2 ILE 22 2.943 -1.838 -3.933 170 3HG2 ILE 22 3HG2 ILE 22 2.785 -2.918 -2.558 171 1HD1 ILE 22 1HD ILE 22 0.981 -0.956 -4.000 172 2HD1 ILE 22 2HD ILE 22 1.275 0.731 -3.606 173 3HD1 ILE 22 3HD ILE 22 -0.235 -0.031 -3.148 174 H LYS 23 H LYS 23 5.348 0.416 -1.344 175 HA LYS 23 HA LYS 23 7.505 -1.004 -2.103 176 1HB LYS 23 1HB LYS 23 7.187 1.543 -1.945 177 2HB LYS 23 2HB LYS 23 7.734 1.435 -0.297 178 1HG LYS 23 2HG LYS 23 9.659 2.046 -1.571 179 2HG LYS 23 1HG LYS 23 9.895 0.372 -1.124 180 1HD LYS 23 2HD LYS 23 10.515 0.616 -3.466 181 2HD LYS 23 1HD LYS 23 9.030 -0.303 -3.425 182 1HE LYS 23 2HE LYS 23 7.725 1.769 -3.942 183 2HE LYS 23 1HE LYS 23 9.211 2.705 -3.929 184 1HZ LYS 23 1HZ LYS 23 8.080 1.268 -6.023 185 2HZ LYS 23 2HZ LYS 23 9.556 0.522 -5.634 186 3HZ LYS 23 3HZ LYS 23 9.515 2.178 -6.018 187 H THR 24 H THR 24 6.813 -0.308 1.252 188 HA THR 24 HA THR 24 9.112 -1.918 2.164 189 HB THR 24 HB THR 24 8.684 -0.838 4.405 190 HG1 THR 24 HG1 THR 24 6.659 -0.320 4.595 191 1HG2 THR 24 1HG2 THR 24 9.023 1.524 3.709 192 2HG2 THR 24 2HG2 THR 24 8.418 1.188 2.097 193 3HG2 THR 24 3HG2 THR 24 9.956 0.518 2.614 194 H LYS 25 H LYS 25 5.686 -1.986 2.669 195 HA LYS 25 HA LYS 25 5.788 -4.152 4.604 196 1HB LYS 25 1HB LYS 25 3.386 -3.042 3.091 197 2HB LYS 25 2HB LYS 25 3.335 -4.037 4.541 198 1HG LYS 25 2HG LYS 25 4.461 -1.212 4.357 199 2HG LYS 25 1HG LYS 25 2.955 -1.685 5.108 200 1HD LYS 25 2HD LYS 25 4.294 -3.127 6.721 201 2HD LYS 25 1HD LYS 25 5.754 -2.450 6.017 202 1HE LYS 25 2HE LYS 25 3.549 -0.800 7.310 203 2HE LYS 25 1HE LYS 25 5.067 -1.228 8.071 204 1HZ LYS 25 1HZ LYS 25 5.675 -0.054 5.599 205 2HZ LYS 25 2HZ LYS 25 5.971 0.530 7.155 206 3HZ LYS 25 3HZ LYS 25 4.520 0.915 6.371 207 H HIS 26 H HIS 26 5.448 -3.955 1.137 208 HA HIS 26 HA HIS 26 4.958 -6.904 1.054 209 1HB HIS 26 1HB HIS 26 4.212 -4.736 -0.979 210 2HB HIS 26 2HB HIS 26 3.894 -6.451 -1.169 211 HD1 HIS 26 HD1 HIS 26 2.665 -7.279 1.338 212 HD2 HIS 26 HD2 HIS 26 1.856 -3.528 -0.064 213 HE1 HIS 26 HE1 HIS 26 0.571 -6.570 2.427 214 H SER 27 H SER 27 6.359 -4.305 -0.848 215 HA SER 27 HA SER 27 8.422 -3.973 -1.850 216 1HB SER 27 2HB SER 27 9.477 -5.119 0.156 217 2HB SER 27 1HB SER 27 9.295 -6.682 -0.659 218 HG SER 27 HG SER 27 10.933 -6.202 -1.816 219 H LYS 28 H LYS 28 7.618 -7.342 -1.959 220 HA LYS 28 HA LYS 28 7.736 -7.395 -4.950 221 1HB LYS 28 1HB LYS 28 8.645 -9.519 -2.952 222 2HB LYS 28 2HB LYS 28 8.421 -9.857 -4.664 223 1HG LYS 28 2HG LYS 28 10.088 -8.025 -5.173 224 2HG LYS 28 1HG LYS 28 10.412 -7.919 -3.448 225 1HD LYS 28 2HD LYS 28 11.085 -10.295 -3.384 226 2HD LYS 28 1HD LYS 28 10.628 -10.508 -5.062 227 1HE LYS 28 2HE LYS 28 13.055 -10.257 -4.919 228 2HE LYS 28 1HE LYS 28 12.391 -8.850 -5.731 229 1HZ LYS 28 1HZ LYS 28 13.939 -8.950 -3.424 230 2HZ LYS 28 2HZ LYS 28 12.410 -8.363 -2.974 231 3HZ LYS 28 3HZ LYS 28 13.295 -7.581 -4.196 232 H GLU 29 H GLU 29 6.711 -9.687 -5.540 233 HA GLU 29 HA GLU 29 4.003 -9.828 -4.268 234 1HB GLU 29 1HB GLU 29 4.471 -8.845 -6.762 235 2HB GLU 29 2HB GLU 29 4.348 -10.538 -7.183 236 1HG GLU 29 2HG GLU 29 2.292 -8.967 -5.582 237 2HG GLU 29 1HG GLU 29 2.143 -9.337 -7.287 238 H LYS 30 H LYS 30 5.261 -13.178 -3.657 239 HA LYS 30 HA LYS 30 4.939 -10.415 -2.584 240 1HB LYS 30 1HB LYS 30 3.622 -11.523 -0.690 241 2HB LYS 30 2HB LYS 30 2.780 -11.408 -2.232 242 1HG LYS 30 2HG LYS 30 4.251 -13.933 -1.339 243 2HG LYS 30 1HG LYS 30 2.601 -13.616 -0.881 244 1HD LYS 30 2HD LYS 30 3.559 -13.894 -3.785 245 2HD LYS 30 1HD LYS 30 2.754 -15.117 -2.847 246 1HE LYS 30 2HE LYS 30 0.753 -13.692 -2.621 247 2HE LYS 30 1HE LYS 30 1.539 -12.420 -3.544 248 1HZ LYS 30 1HZ LYS 30 0.881 -13.376 -5.377 249 2HZ LYS 30 2HZ LYS 30 0.141 -14.626 -4.498 250 3HZ LYS 30 3HZ LYS 30 1.755 -14.780 -4.999
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