NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
15746 | 1ywj | 6558 | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H SER 15 H SER 15 -8.843 -3.252 -2.717 2 HA SER 15 HA SER 15 -10.829 -3.074 -4.774 3 1HB SER 15 2HB SER 15 -11.354 -4.750 -2.318 4 2HB SER 15 1HB SER 15 -12.644 -4.092 -3.325 5 HG SER 15 HG SER 15 -12.315 -5.675 -4.651 6 H MET 16 H MET 16 -10.397 -2.861 -1.250 7 HA MET 16 HA MET 16 -11.910 -0.366 -1.200 8 1HB MET 16 2HB MET 16 -10.794 -2.106 1.002 9 2HB MET 16 1HB MET 16 -11.624 -0.584 1.289 10 1HG MET 16 2HG MET 16 -13.652 -1.459 0.334 11 2HG MET 16 1HG MET 16 -12.833 -2.953 -0.118 12 1HE MET 16 1HE MET 16 -13.417 -1.705 4.290 13 2HE MET 16 2HE MET 16 -13.844 -0.666 2.930 14 3HE MET 16 3HE MET 16 -12.153 -1.051 3.250 15 H TRP 17 H TRP 17 -8.700 -1.418 -1.405 16 HA TRP 17 HA TRP 17 -7.683 1.092 -0.267 17 1HB TRP 17 2HB TRP 17 -6.077 -1.350 -1.028 18 2HB TRP 17 1HB TRP 17 -5.518 0.051 -0.122 19 HD1 TRP 17 HD TRP 17 -8.268 -2.670 0.345 20 HE1 TRP 17 1HE TRP 17 -8.287 -3.309 2.837 21 HE3 TRP 17 3HE TRP 17 -4.666 0.526 2.009 22 HZ2 TRP 17 2HZ TRP 17 -6.951 -2.541 5.208 23 HZ3 TRP 17 3HZ TRP 17 -4.087 0.517 4.397 24 HH2 TRP 17 HH TRP 17 -5.203 -0.987 5.968 25 H THR 18 H THR 18 -6.309 2.405 -1.402 26 HA THR 18 HA THR 18 -5.967 1.837 -4.262 27 HB THR 18 HB THR 18 -6.494 4.621 -3.217 28 HG1 THR 18 1HG THR 18 -8.397 2.831 -4.367 29 1HG2 THR 18 1HG2 THR 18 -5.390 4.379 -5.414 30 2HG2 THR 18 2HG2 THR 18 -6.990 5.108 -5.544 31 3HG2 THR 18 3HG2 THR 18 -6.755 3.414 -5.973 32 H GLU 19 H GLU 19 -3.809 1.628 -4.560 33 HA GLU 19 HA GLU 19 -2.039 3.141 -2.804 34 1HB GLU 19 2HB GLU 19 -0.362 1.531 -3.213 35 2HB GLU 19 1HB GLU 19 -1.858 0.641 -2.981 36 1HG GLU 19 2HG GLU 19 -0.579 1.270 -5.633 37 2HG GLU 19 1HG GLU 19 -0.530 -0.282 -4.799 38 H HIS 20 H HIS 20 -0.357 4.352 -3.449 39 HA HIS 20 HA HIS 20 0.223 4.801 -6.258 40 1HB HIS 20 2HB HIS 20 -0.702 7.082 -4.492 41 2HB HIS 20 1HB HIS 20 -0.146 7.216 -6.155 42 HD1 HIS 20 1HD HIS 20 -1.777 6.379 -8.015 43 HD2 HIS 20 2HD HIS 20 -3.350 6.316 -4.167 44 HE1 HIS 20 1HE HIS 20 -4.260 6.112 -8.308 45 HE2 HIS 20 2HE HIS 20 -5.199 6.198 -5.973 46 H LYS 21 H LYS 21 2.228 5.979 -6.560 47 HA LYS 21 HA LYS 21 4.281 5.369 -4.861 48 1HB LYS 21 2HB LYS 21 4.172 7.828 -6.612 49 2HB LYS 21 1HB LYS 21 5.620 7.001 -6.046 50 1HG LYS 21 2HG LYS 21 5.562 5.923 -7.990 51 2HG LYS 21 1HG LYS 21 4.241 4.999 -7.271 52 1HD LYS 21 2HD LYS 21 2.626 6.592 -8.210 53 2HD LYS 21 1HD LYS 21 3.954 7.489 -8.951 54 1HE LYS 21 2HE LYS 21 3.184 4.630 -9.531 55 2HE LYS 21 1HE LYS 21 2.890 6.020 -10.576 56 1HZ LYS 21 1HZ LYS 21 4.829 4.786 -11.293 57 2HZ LYS 21 2HZ LYS 21 5.556 4.981 -9.780 58 3HZ LYS 21 3HZ LYS 21 5.285 6.328 -10.766 59 H SER 22 H SER 22 5.629 6.647 -3.496 60 HA SER 22 HA SER 22 4.834 9.151 -2.436 61 1HB SER 22 2HB SER 22 3.663 6.761 -1.262 62 2HB SER 22 1HB SER 22 4.587 7.685 -0.077 63 HG SER 22 HG SER 22 2.701 8.893 -1.804 64 HA PRO 23 HA PRO 23 8.792 9.749 -0.485 65 1HB PRO 23 2HB PRO 23 7.883 8.562 2.078 66 2HB PRO 23 1HB PRO 23 8.683 10.103 1.770 67 1HG PRO 23 2HG PRO 23 5.924 9.675 2.163 68 2HG PRO 23 1HG PRO 23 6.703 11.173 1.633 69 1HD PRO 23 2HD PRO 23 4.959 9.577 0.125 70 2HD PRO 23 1HD PRO 23 5.989 10.873 -0.499 71 H ASP 24 H ASP 24 10.669 8.630 -0.087 72 HA ASP 24 HA ASP 24 12.124 6.894 0.071 73 1HB ASP 24 2HB ASP 24 10.663 6.076 1.932 74 2HB ASP 24 1HB ASP 24 9.758 5.134 0.752 75 H GLY 25 H GLY 25 9.641 7.172 -2.079 76 1HA GLY 25 2HA GLY 25 9.514 6.585 -4.300 77 2HA GLY 25 1HA GLY 25 11.054 5.762 -4.107 78 H ARG 26 H ARG 26 7.939 5.302 -2.525 79 HA ARG 26 HA ARG 26 7.639 2.708 -3.821 80 1HB ARG 26 2HB ARG 26 6.947 1.825 -1.467 81 2HB ARG 26 1HB ARG 26 8.645 1.869 -1.914 82 1HG ARG 26 2HG ARG 26 8.742 4.113 -0.737 83 2HG ARG 26 1HG ARG 26 7.156 3.716 -0.083 84 1HD ARG 26 2HD ARG 26 9.658 2.077 0.247 85 2HD ARG 26 1HD ARG 26 8.928 3.113 1.469 86 HE ARG 26 HE ARG 26 7.198 1.048 0.429 87 1HH1 ARG 26 1HH1 ARG 26 9.497 1.960 2.884 88 2HH1 ARG 26 2HH1 ARG 26 8.973 0.749 4.007 89 1HH2 ARG 26 1HH2 ARG 26 6.503 -0.550 1.904 90 2HH2 ARG 26 2HH2 ARG 26 7.272 -0.676 3.450 91 H THR 27 H THR 27 5.423 1.781 -3.305 92 HA THR 27 HA THR 27 3.534 4.031 -3.330 93 HB THR 27 HB THR 27 3.408 2.768 -5.363 94 HG1 THR 27 1HG THR 27 1.382 3.249 -3.912 95 1HG2 THR 27 1HG2 THR 27 3.023 0.339 -3.611 96 2HG2 THR 27 2HG2 THR 27 4.408 0.682 -4.647 97 3HG2 THR 27 3HG2 THR 27 2.828 0.361 -5.364 98 H TYR 28 H TYR 28 2.045 4.260 -1.810 99 HA TYR 28 HA TYR 28 1.798 2.156 0.232 100 1HB TYR 28 2HB TYR 28 1.084 3.847 1.758 101 2HB TYR 28 1HB TYR 28 2.468 4.518 0.906 102 HD1 TYR 28 1HD TYR 28 2.073 6.186 -0.935 103 HD2 TYR 28 2HD TYR 28 -1.036 4.893 1.663 104 HE1 TYR 28 1HE TYR 28 0.731 8.140 -1.582 105 HE2 TYR 28 2HE TYR 28 -2.387 6.845 1.025 106 HH TYR 28 HH TYR 28 -2.053 9.096 0.107 107 H TYR 29 H TYR 29 -0.307 1.601 1.014 108 HA TYR 29 HA TYR 29 -2.367 1.941 -1.046 109 1HB TYR 29 2HB TYR 29 -2.591 -0.019 1.207 110 2HB TYR 29 1HB TYR 29 -3.295 -0.100 -0.394 111 HD1 TYR 29 1HD TYR 29 -0.141 -0.489 1.504 112 HD2 TYR 29 2HD TYR 29 -2.159 -1.178 -2.178 113 HE1 TYR 29 1HE TYR 29 1.695 -1.955 0.778 114 HE2 TYR 29 2HE TYR 29 -0.328 -2.644 -2.913 115 HH TYR 29 HH TYR 29 2.053 -3.810 -0.812 116 H TYR 30 H TYR 30 -3.952 3.289 -0.656 117 HA TYR 30 HA TYR 30 -4.456 4.136 2.103 118 1HB TYR 30 2HB TYR 30 -4.013 6.084 0.961 119 2HB TYR 30 1HB TYR 30 -4.662 5.475 -0.555 120 HD1 TYR 30 1HD TYR 30 -5.921 6.285 2.887 121 HD2 TYR 30 2HD TYR 30 -6.579 6.492 -1.311 122 HE1 TYR 30 1HE TYR 30 -7.997 7.542 3.282 123 HE2 TYR 30 2HE TYR 30 -8.656 7.750 -0.929 124 HH TYR 30 HH TYR 30 -10.310 8.076 0.853 125 H ASN 31 H ASN 31 -6.039 3.007 3.003 126 HA ASN 31 HA ASN 31 -8.138 1.762 1.537 127 1HB ASN 31 2HB ASN 31 -7.148 1.147 3.881 128 2HB ASN 31 1HB ASN 31 -8.269 2.360 4.487 129 1HD2 ASN 31 1HD2 ASN 31 -10.171 1.651 2.280 130 2HD2 ASN 31 2HD2 ASN 31 -10.933 0.199 2.816 131 H THR 32 H THR 32 -9.564 3.007 0.507 132 HA THR 32 HA THR 32 -10.163 5.663 1.025 133 HB THR 32 HB THR 32 -12.169 5.348 -0.375 134 HG1 THR 32 1HG THR 32 -11.658 2.684 0.256 135 1HG2 THR 32 1HG2 THR 32 -11.011 4.597 -2.393 136 2HG2 THR 32 2HG2 THR 32 -9.729 3.896 -1.407 137 3HG2 THR 32 3HG2 THR 32 -9.970 5.643 -1.427 138 H GLU 33 H GLU 33 -12.140 2.817 1.916 139 HA GLU 33 HA GLU 33 -14.082 4.322 3.306 140 1HB GLU 33 2HB GLU 33 -14.715 2.193 2.501 141 2HB GLU 33 1HB GLU 33 -13.345 1.415 3.278 142 1HG GLU 33 2HG GLU 33 -14.330 1.789 5.458 143 2HG GLU 33 1HG GLU 33 -15.666 2.676 4.726 144 H THR 34 H THR 34 -11.678 2.081 4.602 145 HA THR 34 HA THR 34 -12.013 2.793 7.287 146 HB THR 34 HB THR 34 -9.550 1.629 5.978 147 HG1 THR 34 1HG THR 34 -11.206 0.217 5.621 148 1HG2 THR 34 1HG2 THR 34 -10.453 1.633 8.860 149 2HG2 THR 34 2HG2 THR 34 -9.053 2.476 8.198 150 3HG2 THR 34 3HG2 THR 34 -9.089 0.713 8.225 151 H LYS 35 H LYS 35 -9.811 4.026 4.829 152 HA LYS 35 HA LYS 35 -8.752 6.035 4.643 153 1HB LYS 35 2HB LYS 35 -9.625 6.608 7.491 154 2HB LYS 35 1HB LYS 35 -8.905 7.756 6.374 155 1HG LYS 35 2HG LYS 35 -10.868 7.551 4.916 156 2HG LYS 35 1HG LYS 35 -11.596 6.439 6.078 157 1HD LYS 35 2HD LYS 35 -11.606 8.166 7.774 158 2HD LYS 35 1HD LYS 35 -10.775 9.277 6.685 159 1HE LYS 35 2HE LYS 35 -13.519 8.101 6.250 160 2HE LYS 35 1HE LYS 35 -13.179 9.741 6.799 161 1HZ LYS 35 1HZ LYS 35 -13.643 9.688 4.435 162 2HZ LYS 35 2HZ LYS 35 -12.382 8.591 4.179 163 3HZ LYS 35 3HZ LYS 35 -12.042 10.161 4.705 164 H GLN 36 H GLN 36 -7.547 3.790 4.999 165 HA GLN 36 HA GLN 36 -5.455 4.351 7.012 166 1HB GLN 36 2HB GLN 36 -6.735 2.283 7.454 167 2HB GLN 36 1HB GLN 36 -6.239 1.666 5.885 168 1HG GLN 36 2HG GLN 36 -4.906 0.733 7.706 169 2HG GLN 36 1HG GLN 36 -3.925 1.664 6.574 170 1HE2 GLN 36 1HE2 GLN 36 -3.102 3.670 7.218 171 2HE2 GLN 36 2HE2 GLN 36 -2.983 4.111 8.884 172 H SER 37 H SER 37 -3.949 5.381 5.933 173 HA SER 37 HA SER 37 -3.012 4.324 3.362 174 1HB SER 37 2HB SER 37 -2.496 6.986 4.715 175 2HB SER 37 1HB SER 37 -1.804 6.503 3.168 176 HG SER 37 HG SER 37 -3.933 7.773 3.334 177 H THR 38 H THR 38 -1.437 2.823 3.635 178 HA THR 38 HA THR 38 1.035 3.525 4.896 179 HB THR 38 HB THR 38 -0.128 2.933 6.932 180 HG1 THR 38 1HG THR 38 1.152 0.768 7.241 181 1HG2 THR 38 1HG2 THR 38 -1.100 0.707 7.266 182 2HG2 THR 38 2HG2 THR 38 -0.752 0.300 5.586 183 3HG2 THR 38 3HG2 THR 38 -1.915 1.571 5.962 184 H TRP 39 H TRP 39 2.594 1.580 4.856 185 HA TRP 39 HA TRP 39 2.093 0.111 2.358 186 1HB TRP 39 2HB TRP 39 4.718 -0.206 3.673 187 2HB TRP 39 1HB TRP 39 4.351 0.114 1.983 188 HD1 TRP 39 HD TRP 39 5.038 1.831 5.286 189 HE1 TRP 39 1HE TRP 39 5.762 4.267 4.826 190 HE3 TRP 39 3HE TRP 39 4.131 1.980 0.285 191 HZ2 TRP 39 2HZ TRP 39 5.941 5.996 2.598 192 HZ3 TRP 39 3HZ TRP 39 4.604 4.056 -0.945 193 HH2 TRP 39 HH TRP 39 5.490 6.023 0.191 194 H GLU 40 H GLU 40 0.972 -1.712 2.839 195 HA GLU 40 HA GLU 40 2.234 -3.808 4.275 196 1HB GLU 40 2HB GLU 40 1.088 -3.890 6.256 197 2HB GLU 40 1HB GLU 40 1.082 -2.148 6.010 198 1HG GLU 40 2HG GLU 40 -1.165 -2.284 5.072 199 2HG GLU 40 1HG GLU 40 -1.163 -4.029 5.315 200 H LYS 41 H LYS 41 0.811 -5.773 4.354 201 HA LYS 41 HA LYS 41 -0.431 -6.235 1.900 202 1HB LYS 41 2HB LYS 41 -1.219 -8.082 3.979 203 2HB LYS 41 1HB LYS 41 -0.247 -8.363 2.553 204 1HG LYS 41 2HG LYS 41 1.703 -7.429 3.828 205 2HG LYS 41 1HG LYS 41 0.673 -7.463 5.260 206 1HD LYS 41 2HD LYS 41 2.012 -9.457 5.226 207 2HD LYS 41 1HD LYS 41 0.333 -9.893 4.906 208 1HE LYS 41 2HE LYS 41 0.805 -10.030 2.524 209 2HE LYS 41 1HE LYS 41 2.471 -9.530 2.808 210 1HZ LYS 41 1HZ LYS 41 1.224 -12.013 3.859 211 2HZ LYS 41 2HZ LYS 41 2.833 -11.540 4.083 212 3HZ LYS 41 3HZ LYS 41 2.274 -11.930 2.534 213 HA PRO 42 HA PRO 42 -4.367 -4.485 3.340 214 1HB PRO 42 2HB PRO 42 -5.193 -4.319 0.591 215 2HB PRO 42 1HB PRO 42 -4.725 -3.009 1.674 216 1HG PRO 42 2HG PRO 42 -3.277 -3.795 -0.528 217 2HG PRO 42 1HG PRO 42 -2.603 -2.935 0.866 218 1HD PRO 42 2HD PRO 42 -2.505 -5.850 0.207 219 2HD PRO 42 1HD PRO 42 -1.252 -4.811 0.917 Start of MODEL 2 1 H SER 15 H SER 15 -8.552 -3.140 -2.449 2 HA SER 15 HA SER 15 -9.958 -2.215 -4.779 3 1HB SER 15 2HB SER 15 -11.395 -3.864 -2.689 4 2HB SER 15 1HB SER 15 -12.210 -2.876 -3.902 5 HG SER 15 HG SER 15 -10.626 -5.185 -4.272 6 H MET 16 H MET 16 -10.711 -2.501 -1.309 7 HA MET 16 HA MET 16 -11.589 0.158 -1.025 8 1HB MET 16 2HB MET 16 -10.556 -1.801 1.039 9 2HB MET 16 1HB MET 16 -11.321 -0.268 1.427 10 1HG MET 16 2HG MET 16 -13.399 -0.974 0.546 11 2HG MET 16 1HG MET 16 -12.675 -2.401 -0.194 12 1HE MET 16 1HE MET 16 -13.511 -0.584 3.132 13 2HE MET 16 2HE MET 16 -11.879 -1.120 3.532 14 3HE MET 16 3HE MET 16 -13.267 -1.830 4.352 15 H TRP 17 H TRP 17 -8.468 -1.206 -1.224 16 HA TRP 17 HA TRP 17 -7.214 1.185 -0.066 17 1HB TRP 17 2HB TRP 17 -5.859 -1.396 -0.856 18 2HB TRP 17 1HB TRP 17 -5.172 -0.080 0.082 19 HD1 TRP 17 HD TRP 17 -8.113 -2.603 0.456 20 HE1 TRP 17 1HE TRP 17 -8.238 -3.266 2.941 21 HE3 TRP 17 3HE TRP 17 -4.392 0.374 2.260 22 HZ2 TRP 17 2HZ TRP 17 -6.923 -2.604 5.356 23 HZ3 TRP 17 3HZ TRP 17 -3.879 0.303 4.657 24 HH2 TRP 17 HH TRP 17 -5.116 -1.153 6.181 25 H THR 18 H THR 18 -5.976 2.531 -1.257 26 HA THR 18 HA THR 18 -5.926 2.038 -4.143 27 HB THR 18 HB THR 18 -5.530 4.462 -4.366 28 HG1 THR 18 1HG THR 18 -5.044 4.256 -1.724 29 1HG2 THR 18 1HG2 THR 18 -7.751 5.213 -3.697 30 2HG2 THR 18 2HG2 THR 18 -7.916 3.814 -2.636 31 3HG2 THR 18 3HG2 THR 18 -7.829 3.591 -4.383 32 H GLU 19 H GLU 19 -4.036 1.800 -5.192 33 HA GLU 19 HA GLU 19 -1.574 1.940 -3.597 34 1HB GLU 19 2HB GLU 19 -2.032 -0.232 -4.572 35 2HB GLU 19 1HB GLU 19 -2.207 0.482 -6.168 36 1HG GLU 19 2HG GLU 19 0.166 1.151 -6.088 37 2HG GLU 19 1HG GLU 19 0.317 0.323 -4.539 38 H HIS 20 H HIS 20 -0.507 3.800 -3.805 39 HA HIS 20 HA HIS 20 0.165 4.745 -6.489 40 1HB HIS 20 2HB HIS 20 -1.000 6.619 -4.420 41 2HB HIS 20 1HB HIS 20 -0.462 7.045 -6.040 42 HD1 HIS 20 1HD HIS 20 -1.955 6.061 -8.037 43 HD2 HIS 20 2HD HIS 20 -3.602 5.810 -4.229 44 HE1 HIS 20 1HE HIS 20 -4.404 5.616 -8.393 45 HE2 HIS 20 2HE HIS 20 -5.392 5.528 -6.076 46 H LYS 21 H LYS 21 2.118 5.902 -6.596 47 HA LYS 21 HA LYS 21 4.119 5.320 -4.848 48 1HB LYS 21 2HB LYS 21 3.802 7.693 -6.671 49 2HB LYS 21 1HB LYS 21 5.289 7.369 -5.784 50 1HG LYS 21 2HG LYS 21 5.885 5.700 -7.144 51 2HG LYS 21 1HG LYS 21 4.236 5.083 -7.248 52 1HD LYS 21 2HD LYS 21 3.688 6.884 -8.836 53 2HD LYS 21 1HD LYS 21 5.363 7.436 -8.762 54 1HE LYS 21 2HE LYS 21 5.050 6.083 -10.736 55 2HE LYS 21 1HE LYS 21 6.087 5.227 -9.594 56 1HZ LYS 21 1HZ LYS 21 4.194 3.907 -8.905 57 2HZ LYS 21 2HZ LYS 21 4.427 3.766 -10.574 58 3HZ LYS 21 3HZ LYS 21 3.182 4.741 -9.974 59 H SER 22 H SER 22 5.393 6.687 -3.440 60 HA SER 22 HA SER 22 4.380 8.983 -2.166 61 1HB SER 22 2HB SER 22 3.630 6.318 -1.032 62 2HB SER 22 1HB SER 22 4.038 7.611 0.093 63 HG SER 22 HG SER 22 1.889 7.389 -1.671 64 HA PRO 23 HA PRO 23 8.300 9.666 -0.162 65 1HB PRO 23 2HB PRO 23 7.280 8.278 2.284 66 2HB PRO 23 1HB PRO 23 8.215 9.771 2.147 67 1HG PRO 23 2HG PRO 23 5.505 9.698 2.502 68 2HG PRO 23 1HG PRO 23 6.368 11.040 1.732 69 1HD PRO 23 2HD PRO 23 4.513 9.176 0.546 70 2HD PRO 23 1HD PRO 23 5.296 10.573 -0.205 71 H ASP 24 H ASP 24 10.229 8.633 0.181 72 HA ASP 24 HA ASP 24 11.783 6.980 0.302 73 1HB ASP 24 2HB ASP 24 10.162 6.003 2.038 74 2HB ASP 24 1HB ASP 24 9.614 4.938 0.746 75 H GLY 25 H GLY 25 9.478 7.322 -1.970 76 1HA GLY 25 2HA GLY 25 9.460 6.808 -4.210 77 2HA GLY 25 1HA GLY 25 11.007 6.010 -3.966 78 H ARG 26 H ARG 26 7.891 5.371 -2.475 79 HA ARG 26 HA ARG 26 7.665 2.875 -3.966 80 1HB ARG 26 2HB ARG 26 6.919 1.838 -1.679 81 2HB ARG 26 1HB ARG 26 8.616 1.878 -2.123 82 1HG ARG 26 2HG ARG 26 8.691 4.075 -0.798 83 2HG ARG 26 1HG ARG 26 7.153 3.544 -0.119 84 1HD ARG 26 2HD ARG 26 9.048 2.884 1.283 85 2HD ARG 26 1HD ARG 26 8.161 1.493 0.665 86 HE ARG 26 HE ARG 26 10.448 2.280 -0.915 87 1HH1 ARG 26 1HH1 ARG 26 9.271 0.288 1.691 88 2HH1 ARG 26 2HH1 ARG 26 10.567 -0.855 1.572 89 1HH2 ARG 26 1HH2 ARG 26 12.155 0.779 -1.078 90 2HH2 ARG 26 2HH2 ARG 26 12.206 -0.576 0.001 91 H THR 27 H THR 27 5.458 1.856 -3.494 92 HA THR 27 HA THR 27 3.537 4.072 -3.527 93 HB THR 27 HB THR 27 3.440 2.767 -5.535 94 HG1 THR 27 1HG THR 27 1.326 2.777 -5.465 95 1HG2 THR 27 1HG2 THR 27 3.028 0.356 -3.761 96 2HG2 THR 27 2HG2 THR 27 4.476 0.713 -4.702 97 3HG2 THR 27 3HG2 THR 27 2.954 0.364 -5.523 98 H TYR 28 H TYR 28 2.005 4.281 -2.033 99 HA TYR 28 HA TYR 28 1.886 2.235 0.052 100 1HB TYR 28 2HB TYR 28 1.025 3.924 1.543 101 2HB TYR 28 1HB TYR 28 2.487 4.517 0.785 102 HD1 TYR 28 1HD TYR 28 0.176 4.902 -1.753 103 HD2 TYR 28 2HD TYR 28 1.088 6.491 2.089 104 HE1 TYR 28 1HE TYR 28 -0.997 6.975 -2.337 105 HE2 TYR 28 2HE TYR 28 -0.089 8.567 1.511 106 HH TYR 28 HH TYR 28 -2.116 8.847 -1.181 107 H TYR 29 H TYR 29 -0.210 1.976 1.141 108 HA TYR 29 HA TYR 29 -2.356 1.860 -0.853 109 1HB TYR 29 2HB TYR 29 -1.793 0.069 1.509 110 2HB TYR 29 1HB TYR 29 -3.221 -0.049 0.486 111 HD1 TYR 29 1HD TYR 29 -3.093 -1.011 -1.717 112 HD2 TYR 29 2HD TYR 29 0.430 -0.490 0.613 113 HE1 TYR 29 1HE TYR 29 -1.846 -2.428 -3.292 114 HE2 TYR 29 2HE TYR 29 1.685 -1.908 -0.957 115 HH TYR 29 HH TYR 29 1.266 -3.638 -2.607 116 H TYR 30 H TYR 30 -3.668 3.520 -0.524 117 HA TYR 30 HA TYR 30 -4.311 4.303 2.228 118 1HB TYR 30 2HB TYR 30 -3.553 6.185 0.995 119 2HB TYR 30 1HB TYR 30 -4.516 5.749 -0.414 120 HD1 TYR 30 1HD TYR 30 -6.263 7.187 -0.819 121 HD2 TYR 30 2HD TYR 30 -5.199 6.380 3.221 122 HE1 TYR 30 1HE TYR 30 -8.068 8.671 -0.051 123 HE2 TYR 30 2HE TYR 30 -7.000 7.861 3.999 124 HH TYR 30 HH TYR 30 -9.458 8.989 1.971 125 H ASN 31 H ASN 31 -5.965 3.146 2.941 126 HA ASN 31 HA ASN 31 -8.061 2.206 1.247 127 1HB ASN 31 2HB ASN 31 -7.205 1.133 3.433 128 2HB ASN 31 1HB ASN 31 -8.201 2.342 4.249 129 1HD2 ASN 31 1HD2 ASN 31 -10.470 2.445 3.547 130 2HD2 ASN 31 2HD2 ASN 31 -11.275 0.958 3.214 131 H THR 32 H THR 32 -9.554 3.515 0.468 132 HA THR 32 HA THR 32 -10.092 6.100 1.474 133 HB THR 32 HB THR 32 -12.150 5.888 -0.073 134 HG1 THR 32 1HG THR 32 -11.892 4.146 -1.594 135 1HG2 THR 32 1HG2 THR 32 -10.098 7.074 -0.689 136 2HG2 THR 32 2HG2 THR 32 -10.756 6.193 -2.068 137 3HG2 THR 32 3HG2 THR 32 -9.365 5.551 -1.194 138 H GLU 33 H GLU 33 -11.740 3.005 1.866 139 HA GLU 33 HA GLU 33 -14.087 3.992 3.044 140 1HB GLU 33 2HB GLU 33 -12.735 1.344 2.967 141 2HB GLU 33 1HB GLU 33 -14.082 1.580 4.071 142 1HG GLU 33 2HG GLU 33 -14.813 0.608 1.969 143 2HG GLU 33 1HG GLU 33 -15.515 2.204 2.218 144 H THR 34 H THR 34 -11.479 2.268 4.710 145 HA THR 34 HA THR 34 -12.380 3.258 7.242 146 HB THR 34 HB THR 34 -11.485 1.015 7.163 147 HG1 THR 34 1HG THR 34 -9.886 1.297 8.872 148 1HG2 THR 34 1HG2 THR 34 -8.930 2.354 6.285 149 2HG2 THR 34 2HG2 THR 34 -9.883 1.168 5.395 150 3HG2 THR 34 3HG2 THR 34 -9.024 0.688 6.857 151 H LYS 35 H LYS 35 -9.728 4.000 5.038 152 HA LYS 35 HA LYS 35 -8.640 6.022 4.799 153 1HB LYS 35 2HB LYS 35 -9.444 6.668 7.648 154 2HB LYS 35 1HB LYS 35 -8.641 7.750 6.520 155 1HG LYS 35 2HG LYS 35 -10.580 7.850 5.126 156 2HG LYS 35 1HG LYS 35 -11.384 6.596 6.071 157 1HD LYS 35 2HD LYS 35 -12.299 8.697 6.739 158 2HD LYS 35 1HD LYS 35 -11.259 8.131 8.049 159 1HE LYS 35 2HE LYS 35 -10.896 10.494 7.671 160 2HE LYS 35 1HE LYS 35 -9.456 9.586 7.213 161 1HZ LYS 35 1HZ LYS 35 -11.523 10.572 5.322 162 2HZ LYS 35 2HZ LYS 35 -10.099 9.759 4.906 163 3HZ LYS 35 3HZ LYS 35 -10.022 11.303 5.591 164 H GLN 36 H GLN 36 -7.459 3.811 5.020 165 HA GLN 36 HA GLN 36 -5.364 4.211 7.070 166 1HB GLN 36 2HB GLN 36 -6.722 2.136 7.360 167 2HB GLN 36 1HB GLN 36 -6.144 1.595 5.790 168 1HG GLN 36 2HG GLN 36 -4.913 0.582 7.651 169 2HG GLN 36 1HG GLN 36 -3.876 1.533 6.589 170 1HE2 GLN 36 1HE2 GLN 36 -2.993 3.455 7.339 171 2HE2 GLN 36 2HE2 GLN 36 -2.962 3.864 9.016 172 H SER 37 H SER 37 -3.839 5.275 6.025 173 HA SER 37 HA SER 37 -2.938 4.306 3.407 174 1HB SER 37 2HB SER 37 -1.729 6.469 3.248 175 2HB SER 37 1HB SER 37 -3.462 6.685 3.479 176 HG SER 37 HG SER 37 -2.606 8.023 4.944 177 H THR 38 H THR 38 -1.433 2.724 3.665 178 HA THR 38 HA THR 38 1.076 3.375 4.896 179 HB THR 38 HB THR 38 -0.119 2.719 6.915 180 HG1 THR 38 1HG THR 38 1.460 0.464 6.302 181 1HG2 THR 38 1HG2 THR 38 -1.852 1.330 5.857 182 2HG2 THR 38 2HG2 THR 38 -1.056 0.486 7.185 183 3HG2 THR 38 3HG2 THR 38 -0.641 0.094 5.516 184 H TRP 39 H TRP 39 2.597 1.419 4.777 185 HA TRP 39 HA TRP 39 2.071 0.052 2.230 186 1HB TRP 39 2HB TRP 39 4.693 -0.327 3.549 187 2HB TRP 39 1HB TRP 39 4.334 0.034 1.864 188 HD1 TRP 39 HD TRP 39 4.955 1.676 5.219 189 HE1 TRP 39 1HE TRP 39 5.666 4.129 4.832 190 HE3 TRP 39 3HE TRP 39 4.166 1.929 0.202 191 HZ2 TRP 39 2HZ TRP 39 5.876 5.904 2.655 192 HZ3 TRP 39 3HZ TRP 39 4.652 4.036 -0.969 193 HH2 TRP 39 HH TRP 39 5.490 5.985 0.238 194 H GLU 40 H GLU 40 0.943 -1.778 2.625 195 HA GLU 40 HA GLU 40 2.156 -3.907 4.085 196 1HB GLU 40 2HB GLU 40 0.674 -4.106 5.908 197 2HB GLU 40 1HB GLU 40 1.071 -2.392 5.851 198 1HG GLU 40 2HG GLU 40 -1.167 -2.236 6.125 199 2HG GLU 40 1HG GLU 40 -1.100 -2.292 4.364 200 H LYS 41 H LYS 41 0.929 -5.912 3.860 201 HA LYS 41 HA LYS 41 -0.283 -6.184 1.355 202 1HB LYS 41 2HB LYS 41 -0.923 -8.300 3.224 203 2HB LYS 41 1HB LYS 41 0.039 -8.352 1.765 204 1HG LYS 41 2HG LYS 41 1.915 -7.360 3.146 205 2HG LYS 41 1HG LYS 41 0.929 -7.757 4.555 206 1HD LYS 41 2HD LYS 41 1.926 -9.692 2.467 207 2HD LYS 41 1HD LYS 41 2.536 -9.528 4.113 208 1HE LYS 41 2HE LYS 41 0.298 -10.154 4.958 209 2HE LYS 41 1HE LYS 41 -0.229 -10.401 3.293 210 1HZ LYS 41 1HZ LYS 41 0.417 -12.478 4.373 211 2HZ LYS 41 2HZ LYS 41 1.979 -11.879 4.622 212 3HZ LYS 41 3HZ LYS 41 1.414 -12.136 3.049 213 HA PRO 42 HA PRO 42 -4.297 -4.838 2.953 214 1HB PRO 42 2HB PRO 42 -5.171 -4.477 0.235 215 2HB PRO 42 1HB PRO 42 -4.772 -3.246 1.433 216 1HG PRO 42 2HG PRO 42 -3.303 -3.732 -0.840 217 2HG PRO 42 1HG PRO 42 -2.671 -2.963 0.626 218 1HD PRO 42 2HD PRO 42 -2.395 -5.793 -0.304 219 2HD PRO 42 1HD PRO 42 -1.202 -4.745 0.496 Start of MODEL 3 1 H SER 15 H SER 15 -8.406 -3.031 -2.486 2 HA SER 15 HA SER 15 -10.536 -2.995 -4.434 3 1HB SER 15 2HB SER 15 -11.173 -4.975 -3.184 4 2HB SER 15 1HB SER 15 -10.996 -4.108 -1.658 5 HG SER 15 HG SER 15 -12.866 -3.155 -1.969 6 H MET 16 H MET 16 -10.633 -2.357 -0.944 7 HA MET 16 HA MET 16 -11.518 0.345 -1.453 8 1HB MET 16 2HB MET 16 -10.915 -1.001 1.188 9 2HB MET 16 1HB MET 16 -11.775 0.517 0.966 10 1HG MET 16 2HG MET 16 -13.461 -0.826 -0.386 11 2HG MET 16 1HG MET 16 -12.680 -2.256 0.285 12 1HE MET 16 1HE MET 16 -11.866 -0.900 3.194 13 2HE MET 16 2HE MET 16 -12.387 -2.573 2.994 14 3HE MET 16 3HE MET 16 -13.190 -1.533 4.170 15 H TRP 17 H TRP 17 -8.554 -1.063 -1.416 16 HA TRP 17 HA TRP 17 -7.225 1.249 -0.182 17 1HB TRP 17 2HB TRP 17 -5.999 -1.396 -0.979 18 2HB TRP 17 1HB TRP 17 -5.220 -0.110 -0.072 19 HD1 TRP 17 HD TRP 17 -8.272 -2.480 0.368 20 HE1 TRP 17 1HE TRP 17 -8.432 -3.064 2.869 21 HE3 TRP 17 3HE TRP 17 -4.440 0.393 2.097 22 HZ2 TRP 17 2HZ TRP 17 -7.100 -2.381 5.269 23 HZ3 TRP 17 3HZ TRP 17 -3.937 0.375 4.496 24 HH2 TRP 17 HH TRP 17 -5.238 -0.983 6.058 25 H THR 18 H THR 18 -5.965 2.597 -1.321 26 HA THR 18 HA THR 18 -5.828 2.146 -4.209 27 HB THR 18 HB THR 18 -5.350 4.594 -4.347 28 HG1 THR 18 1HG THR 18 -5.026 4.344 -1.741 29 1HG2 THR 18 1HG2 THR 18 -7.651 5.317 -3.852 30 2HG2 THR 18 2HG2 THR 18 -7.915 3.817 -2.962 31 3HG2 THR 18 3HG2 THR 18 -7.612 3.770 -4.699 32 H GLU 19 H GLU 19 -3.911 1.886 -5.187 33 HA GLU 19 HA GLU 19 -1.493 2.027 -3.535 34 1HB GLU 19 2HB GLU 19 -2.002 -0.135 -4.555 35 2HB GLU 19 1HB GLU 19 -2.023 0.603 -6.148 36 1HG GLU 19 2HG GLU 19 0.346 1.127 -5.944 37 2HG GLU 19 1HG GLU 19 0.370 0.410 -4.334 38 H HIS 20 H HIS 20 -0.431 3.904 -3.706 39 HA HIS 20 HA HIS 20 0.243 4.896 -6.382 40 1HB HIS 20 2HB HIS 20 -0.909 6.663 -4.213 41 2HB HIS 20 1HB HIS 20 -0.292 7.214 -5.767 42 HD1 HIS 20 1HD HIS 20 -1.730 6.579 -7.888 43 HD2 HIS 20 2HD HIS 20 -3.505 5.738 -4.223 44 HE1 HIS 20 1HE HIS 20 -4.162 6.185 -8.394 45 HE2 HIS 20 2HE HIS 20 -5.197 5.585 -6.176 46 H LYS 21 H LYS 21 2.264 5.790 -6.542 47 HA LYS 21 HA LYS 21 4.203 5.261 -4.639 48 1HB LYS 21 2HB LYS 21 4.197 7.281 -6.878 49 2HB LYS 21 1HB LYS 21 5.627 6.864 -5.942 50 1HG LYS 21 2HG LYS 21 5.914 4.916 -7.003 51 2HG LYS 21 1HG LYS 21 4.183 4.587 -7.056 52 1HD LYS 21 2HD LYS 21 3.934 6.152 -8.914 53 2HD LYS 21 1HD LYS 21 5.664 6.502 -8.856 54 1HE LYS 21 2HE LYS 21 5.145 4.913 -10.633 55 2HE LYS 21 1HE LYS 21 6.158 4.175 -9.393 56 1HZ LYS 21 1HZ LYS 21 3.218 3.845 -9.653 57 2HZ LYS 21 2HZ LYS 21 4.181 3.144 -8.452 58 3HZ LYS 21 3HZ LYS 21 4.384 2.691 -10.068 59 H SER 22 H SER 22 5.564 6.690 -3.439 60 HA SER 22 HA SER 22 5.004 9.355 -2.815 61 1HB SER 22 2HB SER 22 3.474 9.316 -1.143 62 2HB SER 22 1HB SER 22 3.052 7.728 -1.776 63 HG SER 22 HG SER 22 4.224 8.397 0.579 64 HA PRO 23 HA PRO 23 8.647 9.745 -0.158 65 1HB PRO 23 2HB PRO 23 7.212 8.391 2.087 66 2HB PRO 23 1HB PRO 23 8.281 9.797 2.124 67 1HG PRO 23 2HG PRO 23 5.486 9.859 2.031 68 2HG PRO 23 1HG PRO 23 6.570 11.219 1.698 69 1HD PRO 23 2HD PRO 23 4.845 9.978 -0.139 70 2HD PRO 23 1HD PRO 23 6.154 11.099 -0.536 71 H ASP 24 H ASP 24 10.417 8.540 0.037 72 HA ASP 24 HA ASP 24 11.826 6.766 0.172 73 1HB ASP 24 2HB ASP 24 10.225 5.941 1.974 74 2HB ASP 24 1HB ASP 24 9.469 4.962 0.720 75 H GLY 25 H GLY 25 9.588 7.354 -2.049 76 1HA GLY 25 2HA GLY 25 9.354 6.792 -4.260 77 2HA GLY 25 1HA GLY 25 10.906 5.979 -4.111 78 H ARG 26 H ARG 26 7.902 5.321 -2.411 79 HA ARG 26 HA ARG 26 7.614 2.825 -3.912 80 1HB ARG 26 2HB ARG 26 6.903 1.793 -1.632 81 2HB ARG 26 1HB ARG 26 8.609 1.916 -2.028 82 1HG ARG 26 2HG ARG 26 8.648 4.052 -0.724 83 2HG ARG 26 1HG ARG 26 7.028 3.650 -0.166 84 1HD ARG 26 2HD ARG 26 9.493 1.959 0.201 85 2HD ARG 26 1HD ARG 26 8.721 2.946 1.439 86 HE ARG 26 HE ARG 26 6.859 1.125 0.344 87 1HH1 ARG 26 1HH1 ARG 26 9.623 1.265 2.465 88 2HH1 ARG 26 2HH1 ARG 26 9.147 -0.122 3.385 89 1HH2 ARG 26 1HH2 ARG 26 6.227 -0.701 1.553 90 2HH2 ARG 26 2HH2 ARG 26 7.218 -1.240 2.868 91 H THR 27 H THR 27 5.405 1.832 -3.468 92 HA THR 27 HA THR 27 3.492 4.053 -3.456 93 HB THR 27 HB THR 27 3.457 2.769 -5.504 94 HG1 THR 27 1HG THR 27 1.330 2.784 -5.539 95 1HG2 THR 27 1HG2 THR 27 4.350 0.657 -4.662 96 2HG2 THR 27 2HG2 THR 27 2.835 0.394 -5.524 97 3HG2 THR 27 3HG2 THR 27 2.861 0.374 -3.761 98 H TYR 28 H TYR 28 1.904 4.202 -2.002 99 HA TYR 28 HA TYR 28 1.802 2.154 0.093 100 1HB TYR 28 2HB TYR 28 0.832 3.863 1.526 101 2HB TYR 28 1HB TYR 28 2.325 4.464 0.821 102 HD1 TYR 28 1HD TYR 28 2.329 6.358 -0.637 103 HD2 TYR 28 2HD TYR 28 -1.355 4.718 0.717 104 HE1 TYR 28 1HE TYR 28 1.141 8.342 -1.471 105 HE2 TYR 28 2HE TYR 28 -2.548 6.699 -0.117 106 HH TYR 28 HH TYR 28 -1.145 8.949 -2.203 107 H TYR 29 H TYR 29 -0.289 1.839 1.136 108 HA TYR 29 HA TYR 29 -2.442 1.713 -0.854 109 1HB TYR 29 2HB TYR 29 -1.927 -0.006 1.576 110 2HB TYR 29 1HB TYR 29 -3.316 -0.154 0.512 111 HD1 TYR 29 1HD TYR 29 0.254 -0.794 0.904 112 HD2 TYR 29 2HD TYR 29 -3.054 -1.049 -1.761 113 HE1 TYR 29 1HE TYR 29 1.542 -2.309 -0.541 114 HE2 TYR 29 2HE TYR 29 -1.774 -2.566 -3.212 115 HH TYR 29 HH TYR 29 1.138 -4.026 -2.237 116 H TYR 30 H TYR 30 -3.872 3.295 -0.541 117 HA TYR 30 HA TYR 30 -4.415 4.181 2.200 118 1HB TYR 30 2HB TYR 30 -3.806 6.058 0.940 119 2HB TYR 30 1HB TYR 30 -4.690 5.514 -0.481 120 HD1 TYR 30 1HD TYR 30 -5.357 6.496 3.071 121 HD2 TYR 30 2HD TYR 30 -6.672 6.586 -0.974 122 HE1 TYR 30 1HE TYR 30 -7.259 7.909 3.727 123 HE2 TYR 30 2HE TYR 30 -8.579 7.999 -0.329 124 HH TYR 30 HH TYR 30 -9.902 8.496 1.692 125 H ASN 31 H ASN 31 -6.039 3.125 3.076 126 HA ASN 31 HA ASN 31 -8.160 1.949 1.566 127 1HB ASN 31 2HB ASN 31 -7.175 1.215 3.869 128 2HB ASN 31 1HB ASN 31 -8.243 2.443 4.537 129 1HD2 ASN 31 1HD2 ASN 31 -10.231 1.922 2.392 130 2HD2 ASN 31 2HD2 ASN 31 -11.025 0.465 2.861 131 H THR 32 H THR 32 -9.450 3.359 0.533 132 HA THR 32 HA THR 32 -10.031 5.970 1.243 133 HB THR 32 HB THR 32 -12.030 5.759 -0.243 134 HG1 THR 32 1HG THR 32 -12.616 3.621 0.097 135 1HG2 THR 32 1HG2 THR 32 -9.437 4.612 -1.287 136 2HG2 THR 32 2HG2 THR 32 -9.861 6.322 -1.186 137 3HG2 THR 32 3HG2 THR 32 -10.739 5.260 -2.287 138 H GLU 33 H GLU 33 -12.023 3.069 1.876 139 HA GLU 33 HA GLU 33 -14.046 4.491 3.247 140 1HB GLU 33 2HB GLU 33 -14.628 2.410 2.288 141 2HB GLU 33 1HB GLU 33 -13.302 1.589 3.096 142 1HG GLU 33 2HG GLU 33 -14.411 1.893 5.245 143 2HG GLU 33 1HG GLU 33 -15.723 2.761 4.453 144 H THR 34 H THR 34 -11.741 2.144 4.546 145 HA THR 34 HA THR 34 -12.196 2.758 7.240 146 HB THR 34 HB THR 34 -9.670 1.603 6.046 147 HG1 THR 34 1HG THR 34 -10.682 -0.339 6.154 148 1HG2 THR 34 1HG2 THR 34 -10.825 1.416 8.832 149 2HG2 THR 34 2HG2 THR 34 -9.388 2.324 8.362 150 3HG2 THR 34 3HG2 THR 34 -9.392 0.564 8.254 151 H LYS 35 H LYS 35 -9.854 4.033 4.944 152 HA LYS 35 HA LYS 35 -8.773 6.038 4.881 153 1HB LYS 35 2HB LYS 35 -9.776 6.470 7.712 154 2HB LYS 35 1HB LYS 35 -8.909 7.654 6.750 155 1HG LYS 35 2HG LYS 35 -10.880 7.251 5.063 156 2HG LYS 35 1HG LYS 35 -11.717 6.721 6.526 157 1HD LYS 35 2HD LYS 35 -10.896 8.898 7.570 158 2HD LYS 35 1HD LYS 35 -10.509 9.405 5.927 159 1HE LYS 35 2HE LYS 35 -12.845 9.031 5.272 160 2HE LYS 35 1HE LYS 35 -13.227 8.562 6.927 161 1HZ LYS 35 1HZ LYS 35 -12.571 10.782 7.654 162 2HZ LYS 35 2HZ LYS 35 -13.827 10.855 6.523 163 3HZ LYS 35 3HZ LYS 35 -12.245 11.226 6.054 164 H GLN 36 H GLN 36 -7.569 3.801 5.118 165 HA GLN 36 HA GLN 36 -5.471 4.296 7.143 166 1HB GLN 36 2HB GLN 36 -7.073 2.069 6.950 167 2HB GLN 36 1HB GLN 36 -5.586 1.556 6.176 168 1HG GLN 36 2HG GLN 36 -5.702 2.820 8.902 169 2HG GLN 36 1HG GLN 36 -5.747 1.080 8.627 170 1HE2 GLN 36 1HE2 GLN 36 -3.805 3.963 8.460 171 2HE2 GLN 36 2HE2 GLN 36 -2.279 3.167 8.308 172 H SER 37 H SER 37 -3.989 5.264 6.050 173 HA SER 37 HA SER 37 -3.096 4.195 3.468 174 1HB SER 37 2HB SER 37 -3.632 6.565 3.420 175 2HB SER 37 1HB SER 37 -2.556 6.867 4.783 176 HG SER 37 HG SER 37 -1.936 6.944 2.252 177 H THR 38 H THR 38 -1.492 2.714 3.677 178 HA THR 38 HA THR 38 0.964 3.436 4.967 179 HB THR 38 HB THR 38 -0.316 2.756 6.953 180 HG1 THR 38 1HG THR 38 1.663 2.159 7.444 181 1HG2 THR 38 1HG2 THR 38 -1.857 1.190 5.860 182 2HG2 THR 38 2HG2 THR 38 -1.036 0.437 7.227 183 3HG2 THR 38 3HG2 THR 38 -0.521 0.074 5.580 184 H TRP 39 H TRP 39 2.556 1.536 4.914 185 HA TRP 39 HA TRP 39 2.116 0.087 2.394 186 1HB TRP 39 2HB TRP 39 4.729 -0.120 3.787 187 2HB TRP 39 1HB TRP 39 4.394 0.097 2.074 188 HD1 TRP 39 HD TRP 39 4.934 2.006 5.294 189 HE1 TRP 39 1HE TRP 39 5.546 4.451 4.724 190 HE3 TRP 39 3HE TRP 39 4.104 1.866 0.281 191 HZ2 TRP 39 2HZ TRP 39 5.674 6.071 2.420 192 HZ3 TRP 39 3HZ TRP 39 4.501 3.900 -1.040 193 HH2 TRP 39 HH TRP 39 5.268 5.956 0.007 194 H GLU 40 H GLU 40 0.989 -1.746 2.901 195 HA GLU 40 HA GLU 40 2.343 -3.830 4.298 196 1HB GLU 40 2HB GLU 40 1.195 -3.957 6.276 197 2HB GLU 40 1HB GLU 40 1.109 -2.218 6.033 198 1HG GLU 40 2HG GLU 40 -1.123 -2.471 5.060 199 2HG GLU 40 1HG GLU 40 -1.038 -4.209 5.339 200 H LYS 41 H LYS 41 0.993 -5.850 4.329 201 HA LYS 41 HA LYS 41 -0.263 -6.246 1.846 202 1HB LYS 41 2HB LYS 41 -0.873 -8.245 3.858 203 2HB LYS 41 1HB LYS 41 0.024 -8.398 2.366 204 1HG LYS 41 2HG LYS 41 1.990 -7.403 3.590 205 2HG LYS 41 1HG LYS 41 1.055 -7.638 5.069 206 1HD LYS 41 2HD LYS 41 1.703 -9.837 3.113 207 2HD LYS 41 1HD LYS 41 2.650 -9.487 4.560 208 1HE LYS 41 2HE LYS 41 -0.277 -10.218 4.515 209 2HE LYS 41 1HE LYS 41 1.043 -11.318 4.911 210 1HZ LYS 41 1HZ LYS 41 -0.026 -10.418 6.894 211 2HZ LYS 41 2HZ LYS 41 0.370 -8.845 6.414 212 3HZ LYS 41 3HZ LYS 41 1.596 -9.944 6.805 213 HA PRO 42 HA PRO 42 -4.220 -4.844 3.541 214 1HB PRO 42 2HB PRO 42 -5.190 -4.282 0.937 215 2HB PRO 42 1HB PRO 42 -4.536 -3.135 2.104 216 1HG PRO 42 2HG PRO 42 -3.372 -3.838 -0.332 217 2HG PRO 42 1HG PRO 42 -2.565 -2.998 1.002 218 1HD PRO 42 2HD PRO 42 -2.465 -5.879 0.234 219 2HD PRO 42 1HD PRO 42 -1.199 -4.849 0.936 Start of MODEL 4 1 H SER 15 H SER 15 -8.391 -3.118 -2.647 2 HA SER 15 HA SER 15 -10.404 -2.993 -4.716 3 1HB SER 15 2HB SER 15 -10.925 -4.462 -2.121 4 2HB SER 15 1HB SER 15 -12.179 -3.980 -3.264 5 HG SER 15 HG SER 15 -11.731 -5.717 -4.336 6 H MET 16 H MET 16 -10.283 -2.711 -1.170 7 HA MET 16 HA MET 16 -11.562 -0.102 -1.327 8 1HB MET 16 2HB MET 16 -10.759 -1.810 1.037 9 2HB MET 16 1HB MET 16 -11.585 -0.263 1.164 10 1HG MET 16 2HG MET 16 -13.539 -1.114 0.154 11 2HG MET 16 1HG MET 16 -12.717 -2.582 -0.369 12 1HE MET 16 1HE MET 16 -12.345 -0.800 3.076 13 2HE MET 16 2HE MET 16 -13.512 -1.653 4.083 14 3HE MET 16 3HE MET 16 -14.074 -0.587 2.796 15 H TRP 17 H TRP 17 -8.492 -1.203 -1.593 16 HA TRP 17 HA TRP 17 -7.335 1.136 -0.228 17 1HB TRP 17 2HB TRP 17 -5.845 -1.358 -1.047 18 2HB TRP 17 1HB TRP 17 -5.269 -0.054 -0.018 19 HD1 TRP 17 HD TRP 17 -8.110 -2.711 0.084 20 HE1 TRP 17 1HE TRP 17 -8.352 -3.474 2.526 21 HE3 TRP 17 3HE TRP 17 -4.624 0.334 2.212 22 HZ2 TRP 17 2HZ TRP 17 -7.216 -2.846 5.041 23 HZ3 TRP 17 3HZ TRP 17 -4.254 0.196 4.632 24 HH2 TRP 17 HH TRP 17 -5.520 -1.363 6.025 25 H THR 18 H THR 18 -6.207 2.595 -1.354 26 HA THR 18 HA THR 18 -5.910 2.144 -4.235 27 HB THR 18 HB THR 18 -5.673 4.626 -4.370 28 HG1 THR 18 1HG THR 18 -6.655 4.730 -1.719 29 1HG2 THR 18 1HG2 THR 18 -8.207 3.653 -3.049 30 2HG2 THR 18 2HG2 THR 18 -7.842 3.561 -4.772 31 3HG2 THR 18 3HG2 THR 18 -8.041 5.132 -3.994 32 H GLU 19 H GLU 19 -3.879 1.978 -5.079 33 HA GLU 19 HA GLU 19 -1.655 2.497 -3.252 34 1HB GLU 19 2HB GLU 19 -0.508 0.778 -4.212 35 2HB GLU 19 1HB GLU 19 -2.142 0.227 -4.525 36 1HG GLU 19 2HG GLU 19 -2.009 1.135 -6.792 37 2HG GLU 19 1HG GLU 19 -0.364 1.677 -6.467 38 H HIS 20 H HIS 20 -0.287 4.109 -3.569 39 HA HIS 20 HA HIS 20 0.154 5.176 -6.250 40 1HB HIS 20 2HB HIS 20 -0.896 6.876 -3.981 41 2HB HIS 20 1HB HIS 20 -0.258 7.510 -5.494 42 HD1 HIS 20 1HD HIS 20 -1.718 7.128 -7.637 43 HD2 HIS 20 2HD HIS 20 -3.501 5.937 -4.075 44 HE1 HIS 20 1HE HIS 20 -4.153 6.811 -8.177 45 HE2 HIS 20 2HE HIS 20 -5.226 6.170 -5.989 46 H LYS 21 H LYS 21 2.229 5.770 -6.537 47 HA LYS 21 HA LYS 21 4.228 5.325 -4.728 48 1HB LYS 21 2HB LYS 21 4.236 7.383 -6.939 49 2HB LYS 21 1HB LYS 21 5.662 6.706 -6.160 50 1HG LYS 21 2HG LYS 21 5.672 5.146 -7.728 51 2HG LYS 21 1HG LYS 21 4.199 4.514 -6.988 52 1HD LYS 21 2HD LYS 21 2.830 5.853 -8.452 53 2HD LYS 21 1HD LYS 21 4.259 6.643 -9.122 54 1HE LYS 21 2HE LYS 21 3.590 3.710 -9.348 55 2HE LYS 21 1HE LYS 21 3.399 4.911 -10.623 56 1HZ LYS 21 1HZ LYS 21 5.790 5.280 -10.577 57 2HZ LYS 21 2HZ LYS 21 5.439 3.657 -10.902 58 3HZ LYS 21 3HZ LYS 21 5.968 4.115 -9.361 59 H SER 22 H SER 22 5.540 6.625 -3.456 60 HA SER 22 HA SER 22 5.055 9.367 -2.942 61 1HB SER 22 2HB SER 22 3.582 9.343 -1.225 62 2HB SER 22 1HB SER 22 3.182 7.715 -1.771 63 HG SER 22 HG SER 22 3.703 7.785 0.460 64 HA PRO 23 HA PRO 23 8.880 9.737 -0.628 65 1HB PRO 23 2HB PRO 23 7.768 8.876 1.962 66 2HB PRO 23 1HB PRO 23 8.613 10.365 1.539 67 1HG PRO 23 2HG PRO 23 5.774 9.907 1.735 68 2HG PRO 23 1HG PRO 23 6.625 11.426 1.409 69 1HD PRO 23 2HD PRO 23 5.038 10.143 -0.415 70 2HD PRO 23 1HD PRO 23 6.376 11.210 -0.864 71 H ASP 24 H ASP 24 10.572 8.432 -0.057 72 HA ASP 24 HA ASP 24 11.775 6.543 0.346 73 1HB ASP 24 2HB ASP 24 9.109 5.232 0.941 74 2HB ASP 24 1HB ASP 24 10.683 4.511 1.234 75 H GLY 25 H GLY 25 9.737 7.154 -2.073 76 1HA GLY 25 2HA GLY 25 9.547 6.446 -4.239 77 2HA GLY 25 1HA GLY 25 11.060 5.587 -3.971 78 H ARG 26 H ARG 26 7.764 5.303 -2.730 79 HA ARG 26 HA ARG 26 7.474 2.702 -3.958 80 1HB ARG 26 2HB ARG 26 6.709 1.882 -1.560 81 2HB ARG 26 1HB ARG 26 8.371 1.725 -2.102 82 1HG ARG 26 2HG ARG 26 8.639 4.067 -0.979 83 2HG ARG 26 1HG ARG 26 7.190 3.580 -0.099 84 1HD ARG 26 2HD ARG 26 9.076 2.928 1.196 85 2HD ARG 26 1HD ARG 26 8.363 1.469 0.518 86 HE ARG 26 HE ARG 26 10.191 1.793 -1.266 87 1HH1 ARG 26 1HH1 ARG 26 10.518 2.566 2.117 88 2HH1 ARG 26 2HH1 ARG 26 12.231 2.309 2.142 89 1HH2 ARG 26 1HH2 ARG 26 12.445 1.454 -1.241 90 2HH2 ARG 26 2HH2 ARG 26 13.326 1.680 0.232 91 H THR 27 H THR 27 5.267 1.779 -3.413 92 HA THR 27 HA THR 27 3.379 4.025 -3.492 93 HB THR 27 HB THR 27 3.293 2.609 -5.468 94 HG1 THR 27 1HG THR 27 0.967 1.674 -4.445 95 1HG2 THR 27 1HG2 THR 27 4.151 0.530 -4.508 96 2HG2 THR 27 2HG2 THR 27 2.613 0.251 -5.326 97 3HG2 THR 27 3HG2 THR 27 2.671 0.341 -3.566 98 H TYR 28 H TYR 28 1.891 4.294 -1.943 99 HA TYR 28 HA TYR 28 1.767 2.268 0.171 100 1HB TYR 28 2HB TYR 28 0.955 4.008 1.646 101 2HB TYR 28 1HB TYR 28 2.420 4.570 0.854 102 HD1 TYR 28 1HD TYR 28 2.425 6.587 -0.343 103 HD2 TYR 28 2HD TYR 28 -1.290 4.818 0.735 104 HE1 TYR 28 1HE TYR 28 1.248 8.617 -1.079 105 HE2 TYR 28 2HE TYR 28 -2.475 6.842 0.002 106 HH TYR 28 HH TYR 28 -1.996 9.235 -0.328 107 H TYR 29 H TYR 29 -0.274 1.845 1.172 108 HA TYR 29 HA TYR 29 -2.449 1.866 -0.794 109 1HB TYR 29 2HB TYR 29 -1.886 0.037 1.541 110 2HB TYR 29 1HB TYR 29 -3.340 -0.040 0.557 111 HD1 TYR 29 1HD TYR 29 0.188 -0.842 0.761 112 HD2 TYR 29 2HD TYR 29 -3.173 -0.686 -1.842 113 HE1 TYR 29 1HE TYR 29 1.383 -2.254 -0.859 114 HE2 TYR 29 2HE TYR 29 -1.990 -2.101 -3.467 115 HH TYR 29 HH TYR 29 0.346 -2.669 -4.050 116 H TYR 30 H TYR 30 -3.897 3.383 -0.445 117 HA TYR 30 HA TYR 30 -4.466 4.221 2.305 118 1HB TYR 30 2HB TYR 30 -3.862 6.116 1.053 119 2HB TYR 30 1HB TYR 30 -4.750 5.577 -0.367 120 HD1 TYR 30 1HD TYR 30 -6.847 6.474 -0.803 121 HD2 TYR 30 2HD TYR 30 -5.303 6.692 3.155 122 HE1 TYR 30 1HE TYR 30 -8.764 7.863 -0.138 123 HE2 TYR 30 2HE TYR 30 -7.216 8.081 3.831 124 HH TYR 30 HH TYR 30 -8.868 9.574 2.788 125 H ASN 31 H ASN 31 -6.044 2.991 3.104 126 HA ASN 31 HA ASN 31 -8.126 1.826 1.580 127 1HB ASN 31 2HB ASN 31 -7.184 1.185 3.944 128 2HB ASN 31 1HB ASN 31 -8.338 2.372 4.540 129 1HD2 ASN 31 1HD2 ASN 31 -10.177 1.668 2.277 130 2HD2 ASN 31 2HD2 ASN 31 -10.925 0.194 2.766 131 H THR 32 H THR 32 -9.548 3.079 0.542 132 HA THR 32 HA THR 32 -10.131 5.745 1.141 133 HB THR 32 HB THR 32 -12.004 5.542 -0.432 134 HG1 THR 32 1HG THR 32 -12.865 3.651 -0.854 135 1HG2 THR 32 1HG2 THR 32 -9.729 5.806 -1.306 136 2HG2 THR 32 2HG2 THR 32 -10.720 4.829 -2.388 137 3HG2 THR 32 3HG2 THR 32 -9.536 4.053 -1.337 138 H GLU 33 H GLU 33 -11.987 2.806 1.918 139 HA GLU 33 HA GLU 33 -14.117 4.245 3.139 140 1HB GLU 33 2HB GLU 33 -14.637 2.134 2.214 141 2HB GLU 33 1HB GLU 33 -13.323 1.353 3.080 142 1HG GLU 33 2HG GLU 33 -15.452 0.757 4.056 143 2HG GLU 33 1HG GLU 33 -14.510 1.719 5.194 144 H THR 34 H THR 34 -11.516 2.243 4.459 145 HA THR 34 HA THR 34 -12.188 2.876 7.170 146 HB THR 34 HB THR 34 -9.652 1.607 6.129 147 HG1 THR 34 1HG THR 34 -10.846 -0.351 6.801 148 1HG2 THR 34 1HG2 THR 34 -9.483 2.429 8.435 149 2HG2 THR 34 2HG2 THR 34 -9.484 0.666 8.384 150 3HG2 THR 34 3HG2 THR 34 -10.942 1.535 8.862 151 H LYS 35 H LYS 35 -9.833 4.040 4.848 152 HA LYS 35 HA LYS 35 -8.712 6.024 4.736 153 1HB LYS 35 2HB LYS 35 -9.651 6.519 7.578 154 2HB LYS 35 1HB LYS 35 -8.796 7.671 6.564 155 1HG LYS 35 2HG LYS 35 -10.686 7.631 4.978 156 2HG LYS 35 1HG LYS 35 -11.550 6.556 6.079 157 1HD LYS 35 2HD LYS 35 -10.534 9.280 6.869 158 2HD LYS 35 1HD LYS 35 -12.162 8.989 6.251 159 1HE LYS 35 2HE LYS 35 -12.603 7.462 8.098 160 2HE LYS 35 1HE LYS 35 -10.964 7.703 8.703 161 1HZ LYS 35 1HZ LYS 35 -13.042 9.813 8.472 162 2HZ LYS 35 2HZ LYS 35 -11.477 10.031 9.073 163 3HZ LYS 35 3HZ LYS 35 -12.573 9.050 9.907 164 H GLN 36 H GLN 36 -7.569 3.746 4.999 165 HA GLN 36 HA GLN 36 -5.497 4.137 7.074 166 1HB GLN 36 2HB GLN 36 -6.861 2.082 7.311 167 2HB GLN 36 1HB GLN 36 -6.279 1.544 5.745 168 1HG GLN 36 2HG GLN 36 -5.059 0.475 7.551 169 2HG GLN 36 1HG GLN 36 -3.998 1.505 6.590 170 1HE2 GLN 36 1HE2 GLN 36 -3.191 3.401 7.487 171 2HE2 GLN 36 2HE2 GLN 36 -3.223 3.702 9.187 172 H SER 37 H SER 37 -3.972 5.208 6.085 173 HA SER 37 HA SER 37 -2.986 4.268 3.484 174 1HB SER 37 2HB SER 37 -3.553 6.636 3.544 175 2HB SER 37 1HB SER 37 -2.498 6.879 4.937 176 HG SER 37 HG SER 37 -1.312 5.720 2.726 177 H THR 38 H THR 38 -1.400 2.754 3.721 178 HA THR 38 HA THR 38 1.021 3.452 5.096 179 HB THR 38 HB THR 38 -0.220 2.741 7.052 180 HG1 THR 38 1HG THR 38 1.266 1.247 7.760 181 1HG2 THR 38 1HG2 THR 38 -0.688 0.158 5.557 182 2HG2 THR 38 2HG2 THR 38 -1.912 1.362 5.959 183 3HG2 THR 38 3HG2 THR 38 -1.109 0.459 7.243 184 H TRP 39 H TRP 39 2.620 1.560 5.039 185 HA TRP 39 HA TRP 39 2.273 0.183 2.465 186 1HB TRP 39 2HB TRP 39 4.831 0.019 3.993 187 2HB TRP 39 1HB TRP 39 4.579 0.123 2.257 188 HD1 TRP 39 HD TRP 39 5.061 2.213 5.360 189 HE1 TRP 39 1HE TRP 39 5.653 4.629 4.652 190 HE3 TRP 39 3HE TRP 39 4.183 1.814 0.358 191 HZ2 TRP 39 2HZ TRP 39 5.727 6.135 2.283 192 HZ3 TRP 39 3HZ TRP 39 4.545 3.787 -1.062 193 HH2 TRP 39 HH TRP 39 5.302 5.902 -0.121 194 H GLU 40 H GLU 40 1.169 -1.697 2.873 195 HA GLU 40 HA GLU 40 2.517 -3.791 4.241 196 1HB GLU 40 2HB GLU 40 1.349 -3.988 6.192 197 2HB GLU 40 1HB GLU 40 1.188 -2.249 5.986 198 1HG GLU 40 2HG GLU 40 -1.010 -2.576 4.968 199 2HG GLU 40 1HG GLU 40 -0.854 -4.316 5.199 200 H LYS 41 H LYS 41 1.312 -5.841 4.075 201 HA LYS 41 HA LYS 41 0.075 -6.137 1.572 202 1HB LYS 41 2HB LYS 41 -0.550 -8.406 2.908 203 2HB LYS 41 1HB LYS 41 0.991 -8.129 2.126 204 1HG LYS 41 2HG LYS 41 2.054 -7.697 4.138 205 2HG LYS 41 1HG LYS 41 0.540 -7.338 4.966 206 1HD LYS 41 2HD LYS 41 1.518 -9.517 5.631 207 2HD LYS 41 1HD LYS 41 -0.091 -9.668 4.926 208 1HE LYS 41 2HE LYS 41 0.752 -10.516 2.908 209 2HE LYS 41 1HE LYS 41 2.390 -9.977 3.269 210 1HZ LYS 41 1HZ LYS 41 2.179 -12.358 3.555 211 2HZ LYS 41 2HZ LYS 41 0.924 -12.147 4.669 212 3HZ LYS 41 3HZ LYS 41 2.486 -11.623 5.049 213 HA PRO 42 HA PRO 42 -3.946 -4.986 3.302 214 1HB PRO 42 2HB PRO 42 -4.935 -4.298 0.749 215 2HB PRO 42 1HB PRO 42 -4.289 -3.201 1.967 216 1HG PRO 42 2HG PRO 42 -3.144 -3.792 -0.524 217 2HG PRO 42 1HG PRO 42 -2.368 -2.931 0.812 218 1HD PRO 42 2HD PRO 42 -2.084 -5.767 -0.032 219 2HD PRO 42 1HD PRO 42 -0.906 -4.694 0.751 Start of MODEL 5 1 H SER 15 H SER 15 -9.102 -3.097 -2.548 2 HA SER 15 HA SER 15 -10.897 -2.288 -4.647 3 1HB SER 15 2HB SER 15 -11.907 -3.918 -2.309 4 2HB SER 15 1HB SER 15 -12.950 -2.968 -3.366 5 HG SER 15 HG SER 15 -12.963 -4.928 -4.286 6 H MET 16 H MET 16 -10.794 -2.440 -1.085 7 HA MET 16 HA MET 16 -11.739 0.261 -0.829 8 1HB MET 16 2HB MET 16 -10.613 -1.637 1.237 9 2HB MET 16 1HB MET 16 -11.385 -0.100 1.590 10 1HG MET 16 2HG MET 16 -13.489 -0.883 0.834 11 2HG MET 16 1HG MET 16 -12.770 -2.344 0.157 12 1HE MET 16 1HE MET 16 -12.740 -1.566 4.710 13 2HE MET 16 2HE MET 16 -13.441 -0.403 3.588 14 3HE MET 16 3HE MET 16 -11.712 -0.743 3.536 15 H TRP 17 H TRP 17 -8.684 -1.237 -1.198 16 HA TRP 17 HA TRP 17 -7.293 1.135 -0.158 17 1HB TRP 17 2HB TRP 17 -6.033 -1.501 -0.908 18 2HB TRP 17 1HB TRP 17 -5.317 -0.194 0.022 19 HD1 TRP 17 HD TRP 17 -8.271 -2.694 0.392 20 HE1 TRP 17 1HE TRP 17 -8.461 -3.286 2.887 21 HE3 TRP 17 3HE TRP 17 -4.607 0.340 2.204 22 HZ2 TRP 17 2HZ TRP 17 -7.217 -2.542 5.317 23 HZ3 TRP 17 3HZ TRP 17 -4.156 0.344 4.613 24 HH2 TRP 17 HH TRP 17 -5.432 -1.069 6.147 25 H THR 18 H THR 18 -6.094 2.415 -1.407 26 HA THR 18 HA THR 18 -5.973 1.737 -4.263 27 HB THR 18 HB THR 18 -7.266 3.796 -3.690 28 HG1 THR 18 1HG THR 18 -4.910 3.996 -5.264 29 1HG2 THR 18 1HG2 THR 18 -5.880 4.536 -1.788 30 2HG2 THR 18 2HG2 THR 18 -6.082 5.801 -2.998 31 3HG2 THR 18 3HG2 THR 18 -4.567 4.903 -2.907 32 H GLU 19 H GLU 19 -4.038 1.678 -5.274 33 HA GLU 19 HA GLU 19 -1.660 1.991 -3.587 34 1HB GLU 19 2HB GLU 19 -2.065 -0.218 -4.603 35 2HB GLU 19 1HB GLU 19 -2.000 0.512 -6.200 36 1HG GLU 19 2HG GLU 19 0.330 1.152 -5.801 37 2HG GLU 19 1HG GLU 19 0.259 0.382 -4.216 38 H HIS 20 H HIS 20 -0.482 3.766 -3.819 39 HA HIS 20 HA HIS 20 0.104 4.802 -6.487 40 1HB HIS 20 2HB HIS 20 -1.090 6.558 -4.329 41 2HB HIS 20 1HB HIS 20 -0.466 7.120 -5.874 42 HD1 HIS 20 1HD HIS 20 -1.803 5.921 -8.014 43 HD2 HIS 20 2HD HIS 20 -3.751 6.178 -4.351 44 HE1 HIS 20 1HE HIS 20 -4.251 5.674 -8.536 45 HE2 HIS 20 2HE HIS 20 -5.415 5.934 -6.317 46 H LYS 21 H LYS 21 2.051 6.002 -6.597 47 HA LYS 21 HA LYS 21 4.092 5.423 -4.877 48 1HB LYS 21 2HB LYS 21 3.810 7.978 -6.467 49 2HB LYS 21 1HB LYS 21 5.315 7.287 -5.870 50 1HG LYS 21 2HG LYS 21 5.474 6.311 -7.860 51 2HG LYS 21 1HG LYS 21 4.216 5.223 -7.267 52 1HD LYS 21 2HD LYS 21 2.496 6.640 -8.237 53 2HD LYS 21 1HD LYS 21 3.726 7.780 -8.788 54 1HE LYS 21 2HE LYS 21 3.437 4.909 -9.668 55 2HE LYS 21 1HE LYS 21 2.990 6.333 -10.609 56 1HZ LYS 21 1HZ LYS 21 5.133 5.493 -11.295 57 2HZ LYS 21 2HZ LYS 21 5.733 5.622 -9.719 58 3HZ LYS 21 3HZ LYS 21 5.319 7.016 -10.581 59 H SER 22 H SER 22 5.322 6.796 -3.425 60 HA SER 22 HA SER 22 4.285 9.093 -2.184 61 1HB SER 22 2HB SER 22 3.905 7.611 0.062 62 2HB SER 22 1HB SER 22 2.600 8.070 -1.032 63 HG SER 22 HG SER 22 4.031 5.750 -1.620 64 HA PRO 23 HA PRO 23 8.109 9.744 0.020 65 1HB PRO 23 2HB PRO 23 7.065 8.318 2.414 66 2HB PRO 23 1HB PRO 23 7.859 9.890 2.296 67 1HG PRO 23 2HG PRO 23 5.096 9.422 2.472 68 2HG PRO 23 1HG PRO 23 5.881 10.955 2.059 69 1HD PRO 23 2HD PRO 23 4.264 9.381 0.374 70 2HD PRO 23 1HD PRO 23 5.275 10.751 -0.115 71 H ASP 24 H ASP 24 10.016 8.662 0.423 72 HA ASP 24 HA ASP 24 11.524 6.969 0.526 73 1HB ASP 24 2HB ASP 24 9.136 5.213 1.144 74 2HB ASP 24 1HB ASP 24 10.819 4.721 1.278 75 H GLY 25 H GLY 25 9.560 7.591 -1.821 76 1HA GLY 25 2HA GLY 25 9.332 6.968 -4.020 77 2HA GLY 25 1HA GLY 25 10.920 6.237 -3.822 78 H ARG 26 H ARG 26 7.766 5.491 -2.430 79 HA ARG 26 HA ARG 26 7.694 2.962 -3.876 80 1HB ARG 26 2HB ARG 26 6.977 1.898 -1.600 81 2HB ARG 26 1HB ARG 26 8.683 2.076 -1.982 82 1HG ARG 26 2HG ARG 26 8.676 4.194 -0.684 83 2HG ARG 26 1HG ARG 26 7.038 3.812 -0.177 84 1HD ARG 26 2HD ARG 26 8.618 3.119 1.521 85 2HD ARG 26 1HD ARG 26 7.827 1.715 0.806 86 HE ARG 26 HE ARG 26 10.181 2.129 -0.604 87 1HH1 ARG 26 1HH1 ARG 26 9.220 1.344 2.652 88 2HH1 ARG 26 2HH1 ARG 26 10.653 0.430 2.992 89 1HH2 ARG 26 1HH2 ARG 26 12.069 0.927 -0.167 90 2HH2 ARG 26 2HH2 ARG 26 12.270 0.192 1.389 91 H THR 27 H THR 27 5.506 1.866 -3.477 92 HA THR 27 HA THR 27 3.514 4.015 -3.496 93 HB THR 27 HB THR 27 3.619 2.633 -5.528 94 HG1 THR 27 1HG THR 27 1.532 2.922 -5.643 95 1HG2 THR 27 1HG2 THR 27 2.947 0.302 -5.504 96 2HG2 THR 27 2HG2 THR 27 2.722 0.353 -3.756 97 3HG2 THR 27 3HG2 THR 27 4.339 0.523 -4.442 98 H TYR 28 H TYR 28 1.953 4.156 -2.025 99 HA TYR 28 HA TYR 28 1.831 2.051 0.008 100 1HB TYR 28 2HB TYR 28 0.797 3.735 1.481 101 2HB TYR 28 1HB TYR 28 2.384 4.225 0.925 102 HD1 TYR 28 1HD TYR 28 0.075 4.719 -1.728 103 HD2 TYR 28 2HD TYR 28 1.361 6.396 1.965 104 HE1 TYR 28 1HE TYR 28 -0.848 6.888 -2.400 105 HE2 TYR 28 2HE TYR 28 0.438 8.573 1.297 106 HH TYR 28 HH TYR 28 -1.638 8.951 -1.376 107 H TYR 29 H TYR 29 -0.260 1.730 1.058 108 HA TYR 29 HA TYR 29 -2.415 1.640 -0.933 109 1HB TYR 29 2HB TYR 29 -1.944 -0.073 1.513 110 2HB TYR 29 1HB TYR 29 -3.322 -0.213 0.432 111 HD1 TYR 29 1HD TYR 29 -2.948 -0.953 -1.937 112 HD2 TYR 29 2HD TYR 29 0.134 -1.078 0.993 113 HE1 TYR 29 1HE TYR 29 -1.673 -2.509 -3.352 114 HE2 TYR 29 2HE TYR 29 1.417 -2.634 -0.414 115 HH TYR 29 HH TYR 29 1.008 -4.252 -2.220 116 H TYR 30 H TYR 30 -3.786 3.271 -0.620 117 HA TYR 30 HA TYR 30 -4.281 4.179 2.119 118 1HB TYR 30 2HB TYR 30 -3.584 5.996 0.768 119 2HB TYR 30 1HB TYR 30 -4.629 5.514 -0.563 120 HD1 TYR 30 1HD TYR 30 -5.062 6.333 3.072 121 HD2 TYR 30 2HD TYR 30 -6.416 6.917 -0.919 122 HE1 TYR 30 1HE TYR 30 -6.797 7.869 3.891 123 HE2 TYR 30 2HE TYR 30 -8.155 8.454 -0.110 124 HH TYR 30 HH TYR 30 -8.172 9.719 3.036 125 H ASN 31 H ASN 31 -5.878 3.081 2.988 126 HA ASN 31 HA ASN 31 -8.070 1.978 1.551 127 1HB ASN 31 2HB ASN 31 -7.043 1.299 3.868 128 2HB ASN 31 1HB ASN 31 -8.119 2.540 4.506 129 1HD2 ASN 31 1HD2 ASN 31 -10.093 1.937 2.363 130 2HD2 ASN 31 2HD2 ASN 31 -10.886 0.500 2.885 131 H THR 32 H THR 32 -9.348 3.420 0.516 132 HA THR 32 HA THR 32 -9.863 6.044 1.406 133 HB THR 32 HB THR 32 -11.741 5.973 -0.292 134 HG1 THR 32 1HG THR 32 -11.079 3.907 -1.692 135 1HG2 THR 32 1HG2 THR 32 -9.518 6.808 -0.849 136 2HG2 THR 32 2HG2 THR 32 -10.199 5.911 -2.207 137 3HG2 THR 32 3HG2 THR 32 -8.972 5.165 -1.184 138 H GLU 33 H GLU 33 -11.428 3.026 2.166 139 HA GLU 33 HA GLU 33 -13.892 4.212 2.994 140 1HB GLU 33 2HB GLU 33 -13.832 1.939 2.176 141 2HB GLU 33 1HB GLU 33 -12.707 1.488 3.446 142 1HG GLU 33 2HG GLU 33 -15.473 2.515 4.023 143 2HG GLU 33 1HG GLU 33 -15.136 0.809 3.743 144 H THR 34 H THR 34 -11.227 2.674 4.756 145 HA THR 34 HA THR 34 -12.263 3.754 7.244 146 HB THR 34 HB THR 34 -11.383 1.404 7.115 147 HG1 THR 34 1HG THR 34 -11.452 2.908 9.070 148 1HG2 THR 34 1HG2 THR 34 -8.995 1.040 7.207 149 2HG2 THR 34 2HG2 THR 34 -8.694 2.775 7.109 150 3HG2 THR 34 3HG2 THR 34 -9.393 1.922 5.736 151 H LYS 35 H LYS 35 -9.623 4.279 5.031 152 HA LYS 35 HA LYS 35 -8.419 6.204 4.689 153 1HB LYS 35 2HB LYS 35 -9.163 7.057 7.500 154 2HB LYS 35 1HB LYS 35 -8.354 8.036 6.286 155 1HG LYS 35 2HG LYS 35 -10.322 8.095 4.926 156 2HG LYS 35 1HG LYS 35 -11.140 6.939 5.980 157 1HD LYS 35 2HD LYS 35 -10.882 8.620 7.837 158 2HD LYS 35 1HD LYS 35 -10.341 9.773 6.615 159 1HE LYS 35 2HE LYS 35 -12.709 10.065 7.063 160 2HE LYS 35 1HE LYS 35 -12.461 9.482 5.417 161 1HZ LYS 35 1HZ LYS 35 -13.240 7.801 7.740 162 2HZ LYS 35 2HZ LYS 35 -13.021 7.253 6.156 163 3HZ LYS 35 3HZ LYS 35 -14.281 8.323 6.513 164 H GLN 36 H GLN 36 -7.364 3.934 5.071 165 HA GLN 36 HA GLN 36 -5.212 4.388 7.049 166 1HB GLN 36 2HB GLN 36 -6.649 2.423 7.556 167 2HB GLN 36 1HB GLN 36 -6.185 1.728 6.010 168 1HG GLN 36 2HG GLN 36 -4.925 0.776 7.877 169 2HG GLN 36 1HG GLN 36 -3.883 1.589 6.711 170 1HE2 GLN 36 1HE2 GLN 36 -2.871 3.507 7.284 171 2HE2 GLN 36 2HE2 GLN 36 -2.743 4.029 8.925 172 H SER 37 H SER 37 -3.660 5.282 5.886 173 HA SER 37 HA SER 37 -2.872 4.051 3.345 174 1HB SER 37 2HB SER 37 -1.585 6.128 2.948 175 2HB SER 37 1HB SER 37 -3.294 6.455 3.231 176 HG SER 37 HG SER 37 -2.791 7.515 4.975 177 H THR 38 H THR 38 -1.285 2.561 3.499 178 HA THR 38 HA THR 38 1.194 3.188 4.796 179 HB THR 38 HB THR 38 -0.049 2.526 6.784 180 HG1 THR 38 1HG THR 38 1.629 1.414 7.463 181 1HG2 THR 38 1HG2 THR 38 -0.534 -0.083 5.340 182 2HG2 THR 38 2HG2 THR 38 -1.754 1.134 5.715 183 3HG2 THR 38 3HG2 THR 38 -0.951 0.260 7.020 184 H TRP 39 H TRP 39 2.740 1.248 4.682 185 HA TRP 39 HA TRP 39 2.225 -0.136 2.139 186 1HB TRP 39 2HB TRP 39 4.870 -0.489 3.392 187 2HB TRP 39 1HB TRP 39 4.468 -0.073 1.729 188 HD1 TRP 39 HD TRP 39 5.283 1.435 5.094 189 HE1 TRP 39 1HE TRP 39 5.932 3.915 4.765 190 HE3 TRP 39 3HE TRP 39 4.075 1.916 0.178 191 HZ2 TRP 39 2HZ TRP 39 5.923 5.801 2.674 192 HZ3 TRP 39 3HZ TRP 39 4.424 4.086 -0.923 193 HH2 TRP 39 HH TRP 39 5.330 5.992 0.304 194 H GLU 40 H GLU 40 1.095 -1.960 2.597 195 HA GLU 40 HA GLU 40 2.412 -4.112 3.900 196 1HB GLU 40 2HB GLU 40 1.360 -4.241 5.918 197 2HB GLU 40 1HB GLU 40 1.235 -2.500 5.703 198 1HG GLU 40 2HG GLU 40 -1.027 -2.804 4.778 199 2HG GLU 40 1HG GLU 40 -0.897 -4.535 5.092 200 H LYS 41 H LYS 41 1.099 -6.105 3.805 201 HA LYS 41 HA LYS 41 -0.294 -6.357 1.386 202 1HB LYS 41 2HB LYS 41 -0.975 -8.567 2.797 203 2HB LYS 41 1HB LYS 41 0.527 -8.398 1.913 204 1HG LYS 41 2HG LYS 41 1.742 -7.994 3.850 205 2HG LYS 41 1HG LYS 41 0.303 -7.549 4.767 206 1HD LYS 41 2HD LYS 41 0.940 -9.694 5.541 207 2HD LYS 41 1HD LYS 41 -0.457 -9.947 4.491 208 1HE LYS 41 2HE LYS 41 1.222 -11.619 4.025 209 2HE LYS 41 1HE LYS 41 1.074 -10.529 2.648 210 1HZ LYS 41 1HZ LYS 41 3.047 -9.362 3.397 211 2HZ LYS 41 2HZ LYS 41 3.387 -11.003 3.174 212 3HZ LYS 41 3HZ LYS 41 3.183 -10.389 4.735 213 HA PRO 42 HA PRO 42 -4.148 -4.978 3.319 214 1HB PRO 42 2HB PRO 42 -5.285 -4.381 0.804 215 2HB PRO 42 1HB PRO 42 -4.543 -3.249 1.935 216 1HG PRO 42 2HG PRO 42 -3.565 -3.978 -0.594 217 2HG PRO 42 1HG PRO 42 -2.703 -3.060 0.648 218 1HD PRO 42 2HD PRO 42 -2.466 -5.922 -0.093 219 2HD PRO 42 1HD PRO 42 -1.263 -4.833 0.620 Start of MODEL 6 1 H SER 15 H SER 15 -9.010 -2.888 -2.691 2 HA SER 15 HA SER 15 -10.686 -1.868 -4.787 3 1HB SER 15 2HB SER 15 -11.870 -3.545 -2.571 4 2HB SER 15 1HB SER 15 -12.822 -2.431 -3.553 5 HG SER 15 HG SER 15 -11.365 -4.697 -4.445 6 H MET 16 H MET 16 -10.897 -2.182 -1.241 7 HA MET 16 HA MET 16 -11.609 0.543 -0.861 8 1HB MET 16 2HB MET 16 -10.554 -1.495 1.108 9 2HB MET 16 1HB MET 16 -11.226 0.067 1.542 10 1HG MET 16 2HG MET 16 -13.386 -0.549 0.867 11 2HG MET 16 1HG MET 16 -12.795 -1.968 0.003 12 1HE MET 16 1HE MET 16 -12.855 -0.321 3.596 13 2HE MET 16 2HE MET 16 -11.264 -1.072 3.499 14 3HE MET 16 3HE MET 16 -12.477 -1.715 4.605 15 H TRP 17 H TRP 17 -8.616 -1.072 -1.285 16 HA TRP 17 HA TRP 17 -7.129 1.187 -0.145 17 1HB TRP 17 2HB TRP 17 -5.991 -1.457 -1.045 18 2HB TRP 17 1HB TRP 17 -5.202 -0.228 -0.069 19 HD1 TRP 17 HD TRP 17 -8.219 -2.656 0.220 20 HE1 TRP 17 1HE TRP 17 -8.422 -3.330 2.695 21 HE3 TRP 17 3HE TRP 17 -4.506 0.251 2.136 22 HZ2 TRP 17 2HZ TRP 17 -7.170 -2.690 5.151 23 HZ3 TRP 17 3HZ TRP 17 -4.061 0.168 4.545 24 HH2 TRP 17 HH TRP 17 -5.361 -1.275 6.030 25 H THR 18 H THR 18 -5.954 2.521 -1.357 26 HA THR 18 HA THR 18 -5.938 2.060 -4.249 27 HB THR 18 HB THR 18 -5.446 4.493 -4.418 28 HG1 THR 18 1HG THR 18 -6.254 5.233 -1.977 29 1HG2 THR 18 1HG2 THR 18 -7.929 3.778 -2.862 30 2HG2 THR 18 2HG2 THR 18 -7.743 3.726 -4.615 31 3HG2 THR 18 3HG2 THR 18 -7.691 5.272 -3.768 32 H GLU 19 H GLU 19 -4.050 1.739 -5.289 33 HA GLU 19 HA GLU 19 -1.593 1.860 -3.685 34 1HB GLU 19 2HB GLU 19 -2.127 -0.329 -4.588 35 2HB GLU 19 1HB GLU 19 -2.242 0.335 -6.211 36 1HG GLU 19 2HG GLU 19 0.171 0.948 -6.041 37 2HG GLU 19 1HG GLU 19 0.224 0.066 -4.515 38 H HIS 20 H HIS 20 -0.470 3.673 -3.950 39 HA HIS 20 HA HIS 20 0.247 4.525 -6.642 40 1HB HIS 20 2HB HIS 20 -0.914 6.533 -4.702 41 2HB HIS 20 1HB HIS 20 -0.424 6.819 -6.367 42 HD1 HIS 20 1HD HIS 20 -1.994 5.758 -8.232 43 HD2 HIS 20 2HD HIS 20 -3.498 5.687 -4.358 44 HE1 HIS 20 1HE HIS 20 -4.454 5.297 -8.475 45 HE2 HIS 20 2HE HIS 20 -5.348 5.278 -6.120 46 H LYS 21 H LYS 21 2.077 5.996 -6.671 47 HA LYS 21 HA LYS 21 4.133 5.378 -4.968 48 1HB LYS 21 2HB LYS 21 3.774 8.025 -6.383 49 2HB LYS 21 1HB LYS 21 5.296 7.316 -5.853 50 1HG LYS 21 2HG LYS 21 5.458 6.475 -7.900 51 2HG LYS 21 1HG LYS 21 4.194 5.347 -7.402 52 1HD LYS 21 2HD LYS 21 2.487 6.880 -8.246 53 2HD LYS 21 1HD LYS 21 3.745 8.012 -8.742 54 1HE LYS 21 2HE LYS 21 4.648 6.338 -10.279 55 2HE LYS 21 1HE LYS 21 3.399 5.199 -9.776 56 1HZ LYS 21 1HZ LYS 21 2.909 7.813 -11.101 57 2HZ LYS 21 2HZ LYS 21 1.723 6.695 -10.647 58 3HZ LYS 21 3HZ LYS 21 2.836 6.300 -11.858 59 H SER 22 H SER 22 5.256 6.633 -3.371 60 HA SER 22 HA SER 22 4.069 8.818 -2.021 61 1HB SER 22 2HB SER 22 3.374 6.075 -1.139 62 2HB SER 22 1HB SER 22 3.835 7.200 0.138 63 HG SER 22 HG SER 22 1.929 8.032 -0.056 64 HA PRO 23 HA PRO 23 7.797 9.725 0.231 65 1HB PRO 23 2HB PRO 23 6.652 8.006 2.419 66 2HB PRO 23 1HB PRO 23 7.593 9.500 2.557 67 1HG PRO 23 2HG PRO 23 4.898 9.493 2.677 68 2HG PRO 23 1HG PRO 23 5.809 10.836 1.965 69 1HD PRO 23 2HD PRO 23 4.055 8.918 0.654 70 2HD PRO 23 1HD PRO 23 4.785 10.393 -0.008 71 H ASP 24 H ASP 24 9.792 8.887 0.294 72 HA ASP 24 HA ASP 24 11.529 7.430 0.300 73 1HB ASP 24 2HB ASP 24 10.116 6.286 2.133 74 2HB ASP 24 1HB ASP 24 9.680 5.132 0.878 75 H GLY 25 H GLY 25 9.357 7.745 -1.925 76 1HA GLY 25 2HA GLY 25 9.170 7.136 -4.123 77 2HA GLY 25 1HA GLY 25 10.807 6.523 -3.968 78 H ARG 26 H ARG 26 7.726 5.513 -2.530 79 HA ARG 26 HA ARG 26 7.831 3.028 -4.040 80 1HB ARG 26 2HB ARG 26 7.163 1.866 -1.775 81 2HB ARG 26 1HB ARG 26 8.844 2.092 -2.211 82 1HG ARG 26 2HG ARG 26 8.382 4.368 -0.865 83 2HG ARG 26 1HG ARG 26 7.302 3.254 -0.026 84 1HD ARG 26 2HD ARG 26 10.272 3.051 -0.391 85 2HD ARG 26 1HD ARG 26 9.353 3.129 1.107 86 HE ARG 26 HE ARG 26 8.645 0.834 -0.400 87 1HH1 ARG 26 1HH1 ARG 26 11.129 2.132 1.668 88 2HH1 ARG 26 2HH1 ARG 26 11.668 0.578 2.215 89 1HH2 ARG 26 1HH2 ARG 26 9.350 -1.219 0.314 90 2HH2 ARG 26 2HH2 ARG 26 10.657 -1.325 1.445 91 H THR 27 H THR 27 5.710 1.738 -3.563 92 HA THR 27 HA THR 27 3.590 3.762 -3.729 93 HB THR 27 HB THR 27 3.777 2.294 -5.675 94 HG1 THR 27 1HG THR 27 1.639 2.129 -5.836 95 1HG2 THR 27 1HG2 THR 27 3.064 0.032 -3.801 96 2HG2 THR 27 2HG2 THR 27 4.660 0.298 -4.504 97 3HG2 THR 27 3HG2 THR 27 3.289 -0.078 -5.548 98 H TYR 28 H TYR 28 2.175 4.001 -2.195 99 HA TYR 28 HA TYR 28 1.990 1.981 -0.091 100 1HB TYR 28 2HB TYR 28 1.441 3.674 1.427 101 2HB TYR 28 1HB TYR 28 2.669 4.398 0.413 102 HD1 TYR 28 1HD TYR 28 0.812 5.903 2.193 103 HD2 TYR 28 2HD TYR 28 0.436 4.828 -1.907 104 HE1 TYR 28 1HE TYR 28 -0.641 7.846 1.818 105 HE2 TYR 28 2HE TYR 28 -1.022 6.765 -2.287 106 HH TYR 28 HH TYR 28 -1.360 9.281 -0.042 107 H TYR 29 H TYR 29 -0.125 1.833 1.012 108 HA TYR 29 HA TYR 29 -2.292 1.787 -0.970 109 1HB TYR 29 2HB TYR 29 -1.802 -0.016 1.402 110 2HB TYR 29 1HB TYR 29 -3.213 -0.099 0.352 111 HD1 TYR 29 1HD TYR 29 0.374 -0.755 0.633 112 HD2 TYR 29 2HD TYR 29 -3.019 -0.953 -1.927 113 HE1 TYR 29 1HE TYR 29 1.629 -2.201 -0.907 114 HE2 TYR 29 2HE TYR 29 -1.773 -2.406 -3.472 115 HH TYR 29 HH TYR 29 0.603 -2.881 -4.042 116 H TYR 30 H TYR 30 -3.685 3.366 -0.629 117 HA TYR 30 HA TYR 30 -4.141 4.297 2.113 118 1HB TYR 30 2HB TYR 30 -3.481 6.100 0.727 119 2HB TYR 30 1HB TYR 30 -4.538 5.587 -0.583 120 HD1 TYR 30 1HD TYR 30 -6.209 7.120 -0.961 121 HD2 TYR 30 2HD TYR 30 -5.062 6.318 3.057 122 HE1 TYR 30 1HE TYR 30 -7.950 8.661 -0.162 123 HE2 TYR 30 2HE TYR 30 -6.801 7.856 3.867 124 HH TYR 30 HH TYR 30 -9.278 9.035 1.893 125 H ASN 31 H ASN 31 -5.791 3.372 3.068 126 HA ASN 31 HA ASN 31 -7.962 2.161 1.644 127 1HB ASN 31 2HB ASN 31 -6.876 1.568 3.989 128 2HB ASN 31 1HB ASN 31 -8.063 2.725 4.583 129 1HD2 ASN 31 1HD2 ASN 31 -9.920 1.955 2.388 130 2HD2 ASN 31 2HD2 ASN 31 -10.611 0.460 2.897 131 H THR 32 H THR 32 -9.251 3.576 0.602 132 HA THR 32 HA THR 32 -9.854 6.183 1.558 133 HB THR 32 HB THR 32 -11.486 6.271 -0.291 134 HG1 THR 32 1HG THR 32 -11.731 3.774 -0.024 135 1HG2 THR 32 1HG2 THR 32 -8.792 5.107 -1.004 136 2HG2 THR 32 2HG2 THR 32 -9.172 6.812 -0.767 137 3HG2 THR 32 3HG2 THR 32 -9.866 5.935 -2.131 138 H GLU 33 H GLU 33 -11.303 3.090 2.154 139 HA GLU 33 HA GLU 33 -13.868 4.182 2.848 140 1HB GLU 33 2HB GLU 33 -13.842 1.992 1.909 141 2HB GLU 33 1HB GLU 33 -12.674 1.440 3.101 142 1HG GLU 33 2HG GLU 33 -14.296 1.533 4.844 143 2HG GLU 33 1HG GLU 33 -15.447 2.372 3.805 144 H THR 34 H THR 34 -11.120 2.836 4.626 145 HA THR 34 HA THR 34 -12.403 3.672 7.124 146 HB THR 34 HB THR 34 -11.461 1.323 6.885 147 HG1 THR 34 1HG THR 34 -11.612 2.914 8.926 148 1HG2 THR 34 1HG2 THR 34 -8.825 2.700 7.372 149 2HG2 THR 34 2HG2 THR 34 -9.331 2.110 5.792 150 3HG2 THR 34 3HG2 THR 34 -9.118 0.978 7.126 151 H LYS 35 H LYS 35 -9.684 4.356 5.073 152 HA LYS 35 HA LYS 35 -8.475 6.297 4.912 153 1HB LYS 35 2HB LYS 35 -9.373 6.949 7.733 154 2HB LYS 35 1HB LYS 35 -8.470 8.007 6.661 155 1HG LYS 35 2HG LYS 35 -10.390 8.001 5.101 156 2HG LYS 35 1HG LYS 35 -11.296 7.048 6.278 157 1HD LYS 35 2HD LYS 35 -11.099 8.833 7.912 158 2HD LYS 35 1HD LYS 35 -10.117 9.777 6.788 159 1HE LYS 35 2HE LYS 35 -12.400 10.589 6.783 160 2HE LYS 35 1HE LYS 35 -12.016 9.857 5.227 161 1HZ LYS 35 1HZ LYS 35 -13.158 7.843 5.947 162 2HZ LYS 35 2HZ LYS 35 -14.195 9.179 5.982 163 3HZ LYS 35 3HZ LYS 35 -13.550 8.573 7.423 164 H GLN 36 H GLN 36 -7.429 4.007 5.198 165 HA GLN 36 HA GLN 36 -5.309 4.375 7.227 166 1HB GLN 36 2HB GLN 36 -6.756 2.441 7.747 167 2HB GLN 36 1HB GLN 36 -6.381 1.758 6.172 168 1HG GLN 36 2HG GLN 36 -5.082 0.701 7.930 169 2HG GLN 36 1HG GLN 36 -4.044 1.552 6.788 170 1HE2 GLN 36 1HE2 GLN 36 -2.938 3.375 7.449 171 2HE2 GLN 36 2HE2 GLN 36 -2.775 3.812 9.113 172 H SER 37 H SER 37 -3.742 5.247 6.076 173 HA SER 37 HA SER 37 -2.982 4.037 3.518 174 1HB SER 37 2HB SER 37 -1.643 6.093 3.165 175 2HB SER 37 1HB SER 37 -3.348 6.447 3.436 176 HG SER 37 HG SER 37 -2.452 6.556 5.790 177 H THR 38 H THR 38 -1.533 2.420 3.785 178 HA THR 38 HA THR 38 0.978 2.999 5.104 179 HB THR 38 HB THR 38 -0.196 2.185 7.020 180 HG1 THR 38 1HG THR 38 0.840 -0.161 6.938 181 1HG2 THR 38 1HG2 THR 38 -1.142 -0.050 5.238 182 2HG2 THR 38 2HG2 THR 38 -2.125 1.190 6.016 183 3HG2 THR 38 3HG2 THR 38 -1.325 -0.043 6.991 184 H TRP 39 H TRP 39 2.506 1.094 4.855 185 HA TRP 39 HA TRP 39 2.045 -0.135 2.222 186 1HB TRP 39 2HB TRP 39 4.630 -0.475 3.677 187 2HB TRP 39 1HB TRP 39 4.347 -0.232 1.957 188 HD1 TRP 39 HD TRP 39 4.697 1.652 5.227 189 HE1 TRP 39 1HE TRP 39 5.380 4.087 4.719 190 HE3 TRP 39 3HE TRP 39 4.311 1.520 0.159 191 HZ2 TRP 39 2HZ TRP 39 5.720 5.712 2.436 192 HZ3 TRP 39 3HZ TRP 39 4.839 3.551 -1.122 193 HH2 TRP 39 HH TRP 39 5.530 5.605 -0.005 194 H GLU 40 H GLU 40 0.864 -1.963 2.587 195 HA GLU 40 HA GLU 40 2.050 -4.137 3.993 196 1HB GLU 40 2HB GLU 40 0.452 -4.364 5.782 197 2HB GLU 40 1HB GLU 40 1.129 -2.740 5.851 198 1HG GLU 40 2HG GLU 40 -0.813 -1.739 5.201 199 2HG GLU 40 1HG GLU 40 -1.416 -3.168 4.376 200 H LYS 41 H LYS 41 0.860 -6.110 3.718 201 HA LYS 41 HA LYS 41 -0.443 -6.377 1.280 202 1HB LYS 41 2HB LYS 41 -1.042 -8.427 3.299 203 2HB LYS 41 1HB LYS 41 -0.324 -8.579 1.712 204 1HG LYS 41 2HG LYS 41 1.805 -7.674 2.722 205 2HG LYS 41 1HG LYS 41 1.040 -7.933 4.291 206 1HD LYS 41 2HD LYS 41 1.374 -10.083 2.209 207 2HD LYS 41 1HD LYS 41 2.511 -9.805 3.530 208 1HE LYS 41 2HE LYS 41 -0.396 -10.573 3.758 209 2HE LYS 41 1HE LYS 41 1.003 -11.574 4.152 210 1HZ LYS 41 1HZ LYS 41 1.572 -9.967 5.898 211 2HZ LYS 41 2HZ LYS 41 0.054 -10.666 6.151 212 3HZ LYS 41 3HZ LYS 41 0.167 -9.090 5.550 213 HA PRO 42 HA PRO 42 -4.417 -4.939 2.914 214 1HB PRO 42 2HB PRO 42 -5.333 -4.565 0.220 215 2HB PRO 42 1HB PRO 42 -4.861 -3.338 1.394 216 1HG PRO 42 2HG PRO 42 -3.478 -3.930 -0.925 217 2HG PRO 42 1HG PRO 42 -2.805 -3.097 0.487 218 1HD PRO 42 2HD PRO 42 -2.519 -5.948 -0.350 219 2HD PRO 42 1HD PRO 42 -1.346 -4.878 0.444 Start of MODEL 7 1 H SER 15 H SER 15 -8.529 -3.080 -2.786 2 HA SER 15 HA SER 15 -10.199 -2.384 -5.002 3 1HB SER 15 2HB SER 15 -11.254 -4.229 -2.857 4 2HB SER 15 1HB SER 15 -12.305 -3.274 -3.904 5 HG SER 15 HG SER 15 -12.129 -5.041 -5.080 6 H MET 16 H MET 16 -10.410 -2.693 -1.459 7 HA MET 16 HA MET 16 -11.572 -0.073 -1.193 8 1HB MET 16 2HB MET 16 -10.541 -1.995 0.904 9 2HB MET 16 1HB MET 16 -11.451 -0.529 1.235 10 1HG MET 16 2HG MET 16 -13.391 -1.418 0.144 11 2HG MET 16 1HG MET 16 -12.490 -2.835 -0.391 12 1HE MET 16 1HE MET 16 -13.404 -1.971 4.055 13 2HE MET 16 2HE MET 16 -13.900 -0.900 2.746 14 3HE MET 16 3HE MET 16 -12.189 -1.096 3.126 15 H TRP 17 H TRP 17 -8.452 -1.239 -1.579 16 HA TRP 17 HA TRP 17 -7.286 1.077 -0.185 17 1HB TRP 17 2HB TRP 17 -5.897 -1.466 -1.044 18 2HB TRP 17 1HB TRP 17 -5.178 -0.140 -0.141 19 HD1 TRP 17 HD TRP 17 -8.081 -2.680 0.333 20 HE1 TRP 17 1HE TRP 17 -8.170 -3.274 2.834 21 HE3 TRP 17 3HE TRP 17 -4.394 0.405 2.006 22 HZ2 TRP 17 2HZ TRP 17 -6.847 -2.514 5.216 23 HZ3 TRP 17 3HZ TRP 17 -3.855 0.417 4.399 24 HH2 TRP 17 HH TRP 17 -5.054 -1.013 5.979 25 H THR 18 H THR 18 -6.213 2.583 -1.288 26 HA THR 18 HA THR 18 -5.860 2.166 -4.169 27 HB THR 18 HB THR 18 -5.753 4.683 -4.269 28 HG1 THR 18 1HG THR 18 -7.085 5.289 -2.091 29 1HG2 THR 18 1HG2 THR 18 -8.182 4.999 -4.052 30 2HG2 THR 18 2HG2 THR 18 -8.295 3.467 -3.186 31 3HG2 THR 18 3HG2 THR 18 -7.791 3.490 -4.876 32 H GLU 19 H GLU 19 -3.785 1.767 -4.739 33 HA GLU 19 HA GLU 19 -1.665 2.734 -2.996 34 1HB GLU 19 2HB GLU 19 -0.278 1.047 -3.899 35 2HB GLU 19 1HB GLU 19 -1.840 0.306 -3.609 36 1HG GLU 19 2HG GLU 19 -2.368 0.615 -6.014 37 2HG GLU 19 1HG GLU 19 -0.719 1.197 -6.251 38 H HIS 20 H HIS 20 -0.306 4.282 -3.527 39 HA HIS 20 HA HIS 20 0.215 4.947 -6.320 40 1HB HIS 20 2HB HIS 20 -0.686 7.066 -4.361 41 2HB HIS 20 1HB HIS 20 -0.296 7.290 -6.062 42 HD1 HIS 20 1HD HIS 20 -2.060 6.410 -7.795 43 HD2 HIS 20 2HD HIS 20 -3.259 6.195 -3.818 44 HE1 HIS 20 1HE HIS 20 -4.543 6.018 -7.861 45 HE2 HIS 20 2HE HIS 20 -5.259 5.976 -5.444 46 H LYS 21 H LYS 21 2.229 5.913 -6.647 47 HA LYS 21 HA LYS 21 4.290 5.417 -4.951 48 1HB LYS 21 2HB LYS 21 4.132 7.748 -6.862 49 2HB LYS 21 1HB LYS 21 5.607 7.026 -6.229 50 1HG LYS 21 2HG LYS 21 5.599 5.765 -8.056 51 2HG LYS 21 1HG LYS 21 4.278 4.887 -7.283 52 1HD LYS 21 2HD LYS 21 2.652 6.334 -8.389 53 2HD LYS 21 1HD LYS 21 3.966 7.231 -9.153 54 1HE LYS 21 2HE LYS 21 4.674 5.196 -10.317 55 2HE LYS 21 1HE LYS 21 3.361 4.301 -9.551 56 1HZ LYS 21 1HZ LYS 21 1.777 5.740 -10.677 57 2HZ LYS 21 2HZ LYS 21 2.782 4.964 -11.794 58 3HZ LYS 21 3HZ LYS 21 3.040 6.592 -11.415 59 H SER 22 H SER 22 5.614 6.665 -3.601 60 HA SER 22 HA SER 22 4.966 9.257 -2.685 61 1HB SER 22 2HB SER 22 3.635 6.978 -1.389 62 2HB SER 22 1HB SER 22 4.465 8.055 -0.267 63 HG SER 22 HG SER 22 2.918 9.432 -0.551 64 HA PRO 23 HA PRO 23 8.878 9.598 -0.568 65 1HB PRO 23 2HB PRO 23 7.791 8.612 2.005 66 2HB PRO 23 1HB PRO 23 8.700 10.082 1.656 67 1HG PRO 23 2HG PRO 23 5.897 9.828 1.955 68 2HG PRO 23 1HG PRO 23 6.793 11.265 1.442 69 1HD PRO 23 2HD PRO 23 5.017 9.784 -0.127 70 2HD PRO 23 1HD PRO 23 6.187 10.965 -0.727 71 H ASP 24 H ASP 24 10.624 8.317 0.039 72 HA ASP 24 HA ASP 24 11.876 6.440 0.311 73 1HB ASP 24 2HB ASP 24 9.247 5.087 0.969 74 2HB ASP 24 1HB ASP 24 10.836 4.367 1.180 75 H GLY 25 H GLY 25 9.831 7.096 -2.055 76 1HA GLY 25 2HA GLY 25 9.585 6.404 -4.228 77 2HA GLY 25 1HA GLY 25 11.084 5.513 -3.989 78 H ARG 26 H ARG 26 7.893 5.206 -2.520 79 HA ARG 26 HA ARG 26 7.512 2.630 -3.828 80 1HB ARG 26 2HB ARG 26 6.769 1.730 -1.504 81 2HB ARG 26 1HB ARG 26 8.478 1.764 -1.901 82 1HG ARG 26 2HG ARG 26 8.587 3.973 -0.705 83 2HG ARG 26 1HG ARG 26 6.971 3.618 -0.102 84 1HD ARG 26 2HD ARG 26 9.504 2.066 0.367 85 2HD ARG 26 1HD ARG 26 8.519 2.911 1.559 86 HE ARG 26 HE ARG 26 6.774 1.127 0.675 87 1HH1 ARG 26 1HH1 ARG 26 10.138 0.737 1.499 88 2HH1 ARG 26 2HH1 ARG 26 9.959 -0.911 1.998 89 1HH2 ARG 26 1HH2 ARG 26 6.528 -1.046 1.331 90 2HH2 ARG 26 2HH2 ARG 26 7.907 -1.925 1.902 91 H THR 27 H THR 27 5.245 1.794 -3.355 92 HA THR 27 HA THR 27 3.452 4.118 -3.394 93 HB THR 27 HB THR 27 3.271 2.833 -5.406 94 HG1 THR 27 1HG THR 27 1.081 2.165 -3.708 95 1HG2 THR 27 1HG2 THR 27 2.890 0.452 -3.594 96 2HG2 THR 27 2HG2 THR 27 4.193 0.723 -4.752 97 3HG2 THR 27 3HG2 THR 27 2.548 0.434 -5.323 98 H TYR 28 H TYR 28 1.919 4.404 -1.903 99 HA TYR 28 HA TYR 28 1.658 2.365 0.199 100 1HB TYR 28 2HB TYR 28 0.936 4.100 1.677 101 2HB TYR 28 1HB TYR 28 2.342 4.727 0.832 102 HD1 TYR 28 1HD TYR 28 -1.212 5.108 1.430 103 HD2 TYR 28 2HD TYR 28 2.052 6.437 -0.951 104 HE1 TYR 28 1HE TYR 28 -2.525 7.068 0.733 105 HE2 TYR 28 2HE TYR 28 0.745 8.398 -1.655 106 HH TYR 28 HH TYR 28 -2.136 9.334 -0.131 107 H TYR 29 H TYR 29 -0.367 1.704 0.908 108 HA TYR 29 HA TYR 29 -2.507 2.142 -1.049 109 1HB TYR 29 2HB TYR 29 -2.699 0.032 1.052 110 2HB TYR 29 1HB TYR 29 -3.328 0.030 -0.583 111 HD1 TYR 29 1HD TYR 29 -2.180 -1.095 -2.290 112 HD2 TYR 29 2HD TYR 29 -0.161 -0.223 1.354 113 HE1 TYR 29 1HE TYR 29 -0.275 -2.470 -3.019 114 HE2 TYR 29 2HE TYR 29 1.747 -1.594 0.633 115 HH TYR 29 HH TYR 29 2.155 -2.650 -2.543 116 H TYR 30 H TYR 30 -3.999 3.516 -0.499 117 HA TYR 30 HA TYR 30 -4.447 4.121 2.328 118 1HB TYR 30 2HB TYR 30 -3.913 6.127 1.275 119 2HB TYR 30 1HB TYR 30 -4.750 5.690 -0.210 120 HD1 TYR 30 1HD TYR 30 -6.774 6.712 -0.652 121 HD2 TYR 30 2HD TYR 30 -5.493 6.391 3.392 122 HE1 TYR 30 1HE TYR 30 -8.731 8.019 0.066 123 HE2 TYR 30 2HE TYR 30 -7.445 7.697 4.121 124 HH TYR 30 HH TYR 30 -10.086 8.335 2.103 125 H ASN 31 H ASN 31 -6.039 2.950 3.140 126 HA ASN 31 HA ASN 31 -8.122 1.802 1.606 127 1HB ASN 31 2HB ASN 31 -7.169 1.153 3.974 128 2HB ASN 31 1HB ASN 31 -8.363 2.304 4.560 129 1HD2 ASN 31 1HD2 ASN 31 -10.184 1.630 2.323 130 2HD2 ASN 31 2HD2 ASN 31 -10.891 0.116 2.754 131 H THR 32 H THR 32 -9.572 3.047 0.603 132 HA THR 32 HA THR 32 -10.187 5.698 1.322 133 HB THR 32 HB THR 32 -12.032 5.530 -0.311 134 HG1 THR 32 1HG THR 32 -12.616 3.608 -1.152 135 1HG2 THR 32 1HG2 THR 32 -10.642 4.982 -2.275 136 2HG2 THR 32 2HG2 THR 32 -9.428 4.288 -1.201 137 3HG2 THR 32 3HG2 THR 32 -9.793 6.011 -1.121 138 H GLU 33 H GLU 33 -11.931 2.660 1.909 139 HA GLU 33 HA GLU 33 -14.176 3.908 3.125 140 1HB GLU 33 2HB GLU 33 -14.538 1.777 2.184 141 2HB GLU 33 1HB GLU 33 -13.152 1.090 3.019 142 1HG GLU 33 2HG GLU 33 -15.202 0.294 4.009 143 2HG GLU 33 1HG GLU 33 -14.343 1.323 5.153 144 H THR 34 H THR 34 -11.410 2.141 4.416 145 HA THR 34 HA THR 34 -12.127 2.638 7.145 146 HB THR 34 HB THR 34 -9.526 1.623 5.987 147 HG1 THR 34 1HG THR 34 -10.852 -0.014 5.610 148 1HG2 THR 34 1HG2 THR 34 -10.567 1.540 8.821 149 2HG2 THR 34 2HG2 THR 34 -9.232 2.534 8.239 150 3HG2 THR 34 3HG2 THR 34 -9.085 0.778 8.244 151 H LYS 35 H LYS 35 -9.749 3.935 4.894 152 HA LYS 35 HA LYS 35 -8.820 6.009 4.735 153 1HB LYS 35 2HB LYS 35 -9.949 6.554 7.499 154 2HB LYS 35 1HB LYS 35 -9.144 7.729 6.471 155 1HG LYS 35 2HG LYS 35 -10.926 7.539 4.827 156 2HG LYS 35 1HG LYS 35 -11.732 6.329 5.827 157 1HD LYS 35 2HD LYS 35 -11.104 9.113 6.788 158 2HD LYS 35 1HD LYS 35 -12.630 8.681 6.011 159 1HE LYS 35 2HE LYS 35 -13.015 6.989 7.756 160 2HE LYS 35 1HE LYS 35 -11.514 7.477 8.543 161 1HZ LYS 35 1HZ LYS 35 -13.423 8.512 9.586 162 2HZ LYS 35 2HZ LYS 35 -13.890 9.207 8.116 163 3HZ LYS 35 3HZ LYS 35 -12.448 9.688 8.858 164 H GLN 36 H GLN 36 -7.490 3.911 5.105 165 HA GLN 36 HA GLN 36 -5.466 4.649 7.127 166 1HB GLN 36 2HB GLN 36 -6.840 2.576 7.689 167 2HB GLN 36 1HB GLN 36 -6.042 1.803 6.325 168 1HG GLN 36 2HG GLN 36 -3.939 2.857 7.729 169 2HG GLN 36 1HG GLN 36 -5.054 2.369 9.004 170 1HE2 GLN 36 1HE2 GLN 36 -3.091 1.306 6.346 171 2HE2 GLN 36 2HE2 GLN 36 -3.103 -0.374 6.739 172 H SER 37 H SER 37 -3.943 5.538 5.921 173 HA SER 37 HA SER 37 -3.091 4.209 3.451 174 1HB SER 37 2HB SER 37 -1.875 6.338 2.998 175 2HB SER 37 1HB SER 37 -3.612 6.563 3.189 176 HG SER 37 HG SER 37 -3.297 7.554 5.072 177 H THR 38 H THR 38 -1.418 2.851 3.614 178 HA THR 38 HA THR 38 1.038 3.612 4.873 179 HB THR 38 HB THR 38 -0.334 2.832 6.843 180 HG1 THR 38 1HG THR 38 1.423 1.284 7.482 181 1HG2 THR 38 1HG2 THR 38 -0.722 0.453 7.116 182 2HG2 THR 38 2HG2 THR 38 -0.017 0.129 5.533 183 3HG2 THR 38 3HG2 THR 38 -1.533 1.021 5.657 184 H TRP 39 H TRP 39 2.667 1.706 4.758 185 HA TRP 39 HA TRP 39 2.154 0.306 2.224 186 1HB TRP 39 2HB TRP 39 4.814 -0.007 3.453 187 2HB TRP 39 1HB TRP 39 4.391 0.366 1.789 188 HD1 TRP 39 HD TRP 39 5.222 1.967 5.116 189 HE1 TRP 39 1HE TRP 39 5.915 4.427 4.695 190 HE3 TRP 39 3HE TRP 39 4.017 2.300 0.180 191 HZ2 TRP 39 2HZ TRP 39 5.945 6.234 2.535 192 HZ3 TRP 39 3HZ TRP 39 4.407 4.423 -0.997 193 HH2 TRP 39 HH TRP 39 5.351 6.351 0.162 194 H GLU 40 H GLU 40 1.087 -1.553 2.672 195 HA GLU 40 HA GLU 40 2.478 -3.660 3.987 196 1HB GLU 40 2HB GLU 40 1.330 -3.887 5.957 197 2HB GLU 40 1HB GLU 40 1.242 -2.137 5.790 198 1HG GLU 40 2HG GLU 40 -0.993 -2.365 4.798 199 2HG GLU 40 1HG GLU 40 -0.904 -4.108 5.037 200 H LYS 41 H LYS 41 1.241 -5.703 3.873 201 HA LYS 41 HA LYS 41 -0.030 -6.033 1.399 202 1HB LYS 41 2HB LYS 41 -0.685 -8.256 2.800 203 2HB LYS 41 1HB LYS 41 0.847 -8.032 1.983 204 1HG LYS 41 2HG LYS 41 1.953 -7.545 3.971 205 2HG LYS 41 1HG LYS 41 0.450 -7.184 4.821 206 1HD LYS 41 2HD LYS 41 1.261 -9.308 5.593 207 2HD LYS 41 1HD LYS 41 -0.171 -9.590 4.602 208 1HE LYS 41 2HE LYS 41 1.277 -10.142 2.694 209 2HE LYS 41 1HE LYS 41 2.697 -9.891 3.710 210 1HZ LYS 41 1HZ LYS 41 0.593 -11.945 4.137 211 2HZ LYS 41 2HZ LYS 41 1.929 -11.693 5.142 212 3HZ LYS 41 3HZ LYS 41 2.156 -12.228 3.554 213 HA PRO 42 HA PRO 42 -4.029 -4.714 3.096 214 1HB PRO 42 2HB PRO 42 -4.970 -4.449 0.382 215 2HB PRO 42 1HB PRO 42 -4.615 -3.181 1.555 216 1HG PRO 42 2HG PRO 42 -3.152 -3.613 -0.721 217 2HG PRO 42 1HG PRO 42 -2.519 -2.838 0.742 218 1HD PRO 42 2HD PRO 42 -2.191 -5.661 -0.205 219 2HD PRO 42 1HD PRO 42 -1.004 -4.584 0.563 Start of MODEL 8 1 H SER 15 H SER 15 -8.606 -3.382 -2.299 2 HA SER 15 HA SER 15 -10.412 -2.935 -4.522 3 1HB SER 15 2HB SER 15 -11.318 -4.410 -2.036 4 2HB SER 15 1HB SER 15 -12.377 -3.832 -3.322 5 HG SER 15 HG SER 15 -11.804 -5.466 -4.525 6 H MET 16 H MET 16 -10.356 -2.778 -0.964 7 HA MET 16 HA MET 16 -11.564 -0.145 -1.010 8 1HB MET 16 2HB MET 16 -10.592 -1.845 1.297 9 2HB MET 16 1HB MET 16 -11.464 -0.327 1.460 10 1HG MET 16 2HG MET 16 -13.422 -1.275 0.464 11 2HG MET 16 1HG MET 16 -12.557 -2.760 0.073 12 1HE MET 16 1HE MET 16 -12.198 -0.711 3.419 13 2HE MET 16 2HE MET 16 -13.461 -1.441 4.409 14 3HE MET 16 3HE MET 16 -13.894 -0.481 2.994 15 H TRP 17 H TRP 17 -8.484 -1.360 -1.317 16 HA TRP 17 HA TRP 17 -7.269 1.068 -0.173 17 1HB TRP 17 2HB TRP 17 -5.822 -1.516 -0.742 18 2HB TRP 17 1HB TRP 17 -5.245 -0.143 0.190 19 HD1 TRP 17 HD TRP 17 -8.194 -2.671 0.461 20 HE1 TRP 17 1HE TRP 17 -8.462 -3.268 2.947 21 HE3 TRP 17 3HE TRP 17 -4.534 0.305 2.390 22 HZ2 TRP 17 2HZ TRP 17 -7.275 -2.556 5.414 23 HZ3 TRP 17 3HZ TRP 17 -4.153 0.291 4.815 24 HH2 TRP 17 HH TRP 17 -5.494 -1.112 6.302 25 H THR 18 H THR 18 -6.349 2.455 -1.515 26 HA THR 18 HA THR 18 -5.880 1.623 -4.285 27 HB THR 18 HB THR 18 -5.878 4.028 -4.816 28 HG1 THR 18 1HG THR 18 -5.240 5.063 -3.003 29 1HG2 THR 18 1HG2 THR 18 -7.989 2.779 -4.899 30 2HG2 THR 18 2HG2 THR 18 -8.247 4.462 -4.438 31 3HG2 THR 18 3HG2 THR 18 -8.292 3.195 -3.212 32 H GLU 19 H GLU 19 -3.807 1.572 -5.076 33 HA GLU 19 HA GLU 19 -1.711 2.416 -3.223 34 1HB GLU 19 2HB GLU 19 -0.296 0.809 -4.170 35 2HB GLU 19 1HB GLU 19 -1.857 0.020 -4.057 36 1HG GLU 19 2HG GLU 19 -2.225 0.583 -6.459 37 2HG GLU 19 1HG GLU 19 -0.562 1.169 -6.510 38 H HIS 20 H HIS 20 -0.386 4.036 -3.642 39 HA HIS 20 HA HIS 20 0.135 4.892 -6.376 40 1HB HIS 20 2HB HIS 20 -1.062 6.798 -4.349 41 2HB HIS 20 1HB HIS 20 -0.494 7.228 -5.959 42 HD1 HIS 20 1HD HIS 20 -1.908 6.186 -7.986 43 HD2 HIS 20 2HD HIS 20 -3.659 5.950 -4.225 44 HE1 HIS 20 1HE HIS 20 -4.339 5.696 -8.407 45 HE2 HIS 20 2HE HIS 20 -5.363 5.477 -6.115 46 H LYS 21 H LYS 21 2.016 6.197 -6.576 47 HA LYS 21 HA LYS 21 4.155 5.671 -5.010 48 1HB LYS 21 2HB LYS 21 3.607 8.217 -6.535 49 2HB LYS 21 1HB LYS 21 5.187 7.751 -5.912 50 1HG LYS 21 2HG LYS 21 5.559 6.549 -7.723 51 2HG LYS 21 1HG LYS 21 4.135 5.570 -7.357 52 1HD LYS 21 2HD LYS 21 2.732 7.254 -8.510 53 2HD LYS 21 1HD LYS 21 4.198 8.136 -8.945 54 1HE LYS 21 2HE LYS 21 3.499 5.318 -9.763 55 2HE LYS 21 1HE LYS 21 3.442 6.746 -10.795 56 1HZ LYS 21 1HZ LYS 21 5.893 5.675 -9.507 57 2HZ LYS 21 2HZ LYS 21 5.815 6.990 -10.568 58 3HZ LYS 21 3HZ LYS 21 5.462 5.433 -11.126 59 H SER 22 H SER 22 5.370 6.799 -3.470 60 HA SER 22 HA SER 22 4.398 9.038 -2.029 61 1HB SER 22 2HB SER 22 3.833 6.275 -0.974 62 2HB SER 22 1HB SER 22 4.062 7.624 0.135 63 HG SER 22 HG SER 22 2.404 8.676 -1.308 64 HA PRO 23 HA PRO 23 8.418 9.552 -0.219 65 1HB PRO 23 2HB PRO 23 7.837 8.369 2.377 66 2HB PRO 23 1HB PRO 23 8.214 10.044 1.976 67 1HG PRO 23 2HG PRO 23 5.620 8.802 2.433 68 2HG PRO 23 1HG PRO 23 6.033 10.519 2.330 69 1HD PRO 23 2HD PRO 23 4.557 9.217 0.453 70 2HD PRO 23 1HD PRO 23 5.580 10.613 0.082 71 H ASP 24 H ASP 24 10.315 8.391 0.373 72 HA ASP 24 HA ASP 24 11.734 6.624 0.463 73 1HB ASP 24 2HB ASP 24 9.237 4.995 0.994 74 2HB ASP 24 1HB ASP 24 10.883 4.396 1.143 75 H GLY 25 H GLY 25 9.553 7.226 -1.846 76 1HA GLY 25 2HA GLY 25 9.438 6.729 -4.083 77 2HA GLY 25 1HA GLY 25 10.985 5.910 -3.884 78 H ARG 26 H ARG 26 7.759 5.388 -2.583 79 HA ARG 26 HA ARG 26 7.515 2.873 -4.003 80 1HB ARG 26 2HB ARG 26 6.847 1.794 -1.743 81 2HB ARG 26 1HB ARG 26 8.551 1.935 -2.141 82 1HG ARG 26 2HG ARG 26 8.472 4.122 -0.810 83 2HG ARG 26 1HG ARG 26 6.942 3.518 -0.180 84 1HD ARG 26 2HD ARG 26 9.693 2.384 0.143 85 2HD ARG 26 1HD ARG 26 8.521 2.815 1.386 86 HE ARG 26 HE ARG 26 7.204 0.860 0.256 87 1HH1 ARG 26 1HH1 ARG 26 10.624 1.034 0.901 88 2HH1 ARG 26 2HH1 ARG 26 10.808 -0.679 1.077 89 1HH2 ARG 26 1HH2 ARG 26 7.439 -1.397 0.485 90 2HH2 ARG 26 2HH2 ARG 26 8.999 -2.060 0.840 91 H THR 27 H THR 27 5.285 1.902 -3.537 92 HA THR 27 HA THR 27 3.398 4.147 -3.470 93 HB THR 27 HB THR 27 3.182 2.899 -5.487 94 HG1 THR 27 1HG THR 27 1.038 2.401 -5.345 95 1HG2 THR 27 1HG2 THR 27 2.656 0.451 -5.443 96 2HG2 THR 27 2HG2 THR 27 3.066 0.449 -3.726 97 3HG2 THR 27 3HG2 THR 27 4.294 0.852 -4.926 98 H TYR 28 H TYR 28 1.844 4.326 -1.982 99 HA TYR 28 HA TYR 28 1.788 2.287 0.117 100 1HB TYR 28 2HB TYR 28 0.840 3.988 1.591 101 2HB TYR 28 1HB TYR 28 2.361 4.523 0.913 102 HD1 TYR 28 1HD TYR 28 0.017 4.935 -1.665 103 HD2 TYR 28 2HD TYR 28 1.165 6.622 2.071 104 HE1 TYR 28 1HE TYR 28 -1.048 7.050 -2.300 105 HE2 TYR 28 2HE TYR 28 0.097 8.742 1.441 106 HH TYR 28 HH TYR 28 -0.557 9.942 -0.594 107 H TYR 29 H TYR 29 -0.239 1.840 1.159 108 HA TYR 29 HA TYR 29 -2.416 1.706 -0.798 109 1HB TYR 29 2HB TYR 29 -1.830 0.018 1.641 110 2HB TYR 29 1HB TYR 29 -3.250 -0.166 0.621 111 HD1 TYR 29 1HD TYR 29 0.370 -0.653 0.855 112 HD2 TYR 29 2HD TYR 29 -3.066 -1.128 -1.609 113 HE1 TYR 29 1HE TYR 29 1.651 -2.129 -0.636 114 HE2 TYR 29 2HE TYR 29 -1.794 -2.609 -3.105 115 HH TYR 29 HH TYR 29 1.272 -3.867 -2.277 116 H TYR 30 H TYR 30 -3.861 3.256 -0.510 117 HA TYR 30 HA TYR 30 -4.409 4.194 2.210 118 1HB TYR 30 2HB TYR 30 -3.797 6.025 0.853 119 2HB TYR 30 1HB TYR 30 -4.763 5.453 -0.503 120 HD1 TYR 30 1HD TYR 30 -6.807 6.462 -0.897 121 HD2 TYR 30 2HD TYR 30 -5.181 6.609 3.031 122 HE1 TYR 30 1HE TYR 30 -8.663 7.912 -0.189 123 HE2 TYR 30 2HE TYR 30 -7.032 8.058 3.750 124 HH TYR 30 HH TYR 30 -8.647 9.623 2.731 125 H ASN 31 H ASN 31 -5.980 3.019 3.079 126 HA ASN 31 HA ASN 31 -8.085 1.805 1.631 127 1HB ASN 31 2HB ASN 31 -7.150 1.196 3.977 128 2HB ASN 31 1HB ASN 31 -8.190 2.483 4.577 129 1HD2 ASN 31 1HD2 ASN 31 -10.174 1.842 2.424 130 2HD2 ASN 31 2HD2 ASN 31 -11.004 0.442 2.997 131 H THR 32 H THR 32 -9.328 3.158 0.470 132 HA THR 32 HA THR 32 -9.922 5.806 1.014 133 HB THR 32 HB THR 32 -11.885 4.059 -0.433 134 HG1 THR 32 1HG THR 32 -9.500 3.666 -0.944 135 1HG2 THR 32 1HG2 THR 32 -10.782 6.818 -0.961 136 2HG2 THR 32 2HG2 THR 32 -12.346 6.458 -0.229 137 3HG2 THR 32 3HG2 THR 32 -12.030 6.005 -1.905 138 H GLU 33 H GLU 33 -11.564 2.894 2.112 139 HA GLU 33 HA GLU 33 -13.812 4.340 3.169 140 1HB GLU 33 2HB GLU 33 -14.251 2.146 2.388 141 2HB GLU 33 1HB GLU 33 -12.914 1.479 3.312 142 1HG GLU 33 2HG GLU 33 -15.033 0.889 4.320 143 2HG GLU 33 1HG GLU 33 -14.118 1.949 5.389 144 H THR 34 H THR 34 -11.458 2.214 4.731 145 HA THR 34 HA THR 34 -11.980 3.127 7.341 146 HB THR 34 HB THR 34 -9.506 1.747 6.283 147 HG1 THR 34 1HG THR 34 -11.445 0.417 7.786 148 1HG2 THR 34 1HG2 THR 34 -9.063 2.793 8.436 149 2HG2 THR 34 2HG2 THR 34 -9.167 1.042 8.622 150 3HG2 THR 34 3HG2 THR 34 -10.520 2.063 9.112 151 H LYS 35 H LYS 35 -9.717 4.168 4.895 152 HA LYS 35 HA LYS 35 -8.620 6.150 4.626 153 1HB LYS 35 2HB LYS 35 -9.333 6.814 7.496 154 2HB LYS 35 1HB LYS 35 -8.676 7.916 6.296 155 1HG LYS 35 2HG LYS 35 -10.736 7.662 4.971 156 2HG LYS 35 1HG LYS 35 -11.397 6.631 6.244 157 1HD LYS 35 2HD LYS 35 -11.227 8.460 7.838 158 2HD LYS 35 1HD LYS 35 -10.504 9.490 6.600 159 1HE LYS 35 2HE LYS 35 -12.559 9.331 5.276 160 2HE LYS 35 1HE LYS 35 -13.278 8.304 6.516 161 1HZ LYS 35 1HZ LYS 35 -12.417 11.124 6.879 162 2HZ LYS 35 2HZ LYS 35 -13.073 10.140 8.087 163 3HZ LYS 35 3HZ LYS 35 -14.014 10.581 6.754 164 H GLN 36 H GLN 36 -7.455 3.876 4.982 165 HA GLN 36 HA GLN 36 -5.317 4.377 6.954 166 1HB GLN 36 2HB GLN 36 -6.645 2.329 7.318 167 2HB GLN 36 1HB GLN 36 -6.141 1.739 5.742 168 1HG GLN 36 2HG GLN 36 -4.814 0.730 7.487 169 2HG GLN 36 1HG GLN 36 -3.813 1.777 6.479 170 1HE2 GLN 36 1HE2 GLN 36 -2.280 2.375 7.846 171 2HE2 GLN 36 2HE2 GLN 36 -2.532 3.197 9.343 172 H SER 37 H SER 37 -3.813 5.420 5.879 173 HA SER 37 HA SER 37 -2.931 4.395 3.275 174 1HB SER 37 2HB SER 37 -1.762 6.561 3.019 175 2HB SER 37 1HB SER 37 -3.490 6.769 3.293 176 HG SER 37 HG SER 37 -1.345 7.225 5.063 177 H THR 38 H THR 38 -1.419 2.831 3.568 178 HA THR 38 HA THR 38 1.134 3.534 4.655 179 HB THR 38 HB THR 38 0.041 3.050 6.772 180 HG1 THR 38 1HG THR 38 1.403 1.179 7.357 181 1HG2 THR 38 1HG2 THR 38 -1.774 1.634 5.955 182 2HG2 THR 38 2HG2 THR 38 -0.886 0.825 7.248 183 3HG2 THR 38 3HG2 THR 38 -0.619 0.359 5.568 184 H TRP 39 H TRP 39 2.664 1.568 4.561 185 HA TRP 39 HA TRP 39 1.904 -0.005 2.199 186 1HB TRP 39 2HB TRP 39 4.615 -0.501 3.006 187 2HB TRP 39 1HB TRP 39 4.033 0.214 1.509 188 HD1 TRP 39 HD TRP 39 5.274 1.126 4.982 189 HE1 TRP 39 1HE TRP 39 6.216 3.534 4.906 190 HE3 TRP 39 3HE TRP 39 3.894 2.359 0.244 191 HZ2 TRP 39 2HZ TRP 39 6.343 5.658 3.049 192 HZ3 TRP 39 3HZ TRP 39 4.463 4.591 -0.619 193 HH2 TRP 39 HH TRP 39 5.662 6.208 0.759 194 H GLU 40 H GLU 40 0.856 -1.788 2.833 195 HA GLU 40 HA GLU 40 2.261 -3.830 4.236 196 1HB GLU 40 2HB GLU 40 1.234 -3.852 6.277 197 2HB GLU 40 1HB GLU 40 1.129 -2.124 5.961 198 1HG GLU 40 2HG GLU 40 -1.154 -2.436 5.115 199 2HG GLU 40 1HG GLU 40 -1.047 -4.153 5.499 200 H LYS 41 H LYS 41 1.043 -5.854 4.261 201 HA LYS 41 HA LYS 41 -0.351 -6.338 1.905 202 1HB LYS 41 2HB LYS 41 -1.040 -8.404 3.541 203 2HB LYS 41 1HB LYS 41 0.437 -8.323 2.605 204 1HG LYS 41 2HG LYS 41 1.699 -7.697 4.465 205 2HG LYS 41 1HG LYS 41 0.266 -7.230 5.384 206 1HD LYS 41 2HD LYS 41 1.099 -9.313 6.254 207 2HD LYS 41 1HD LYS 41 -0.423 -9.619 5.416 208 1HE LYS 41 2HE LYS 41 0.827 -10.378 3.448 209 2HE LYS 41 1HE LYS 41 2.342 -10.082 4.299 210 1HZ LYS 41 1HZ LYS 41 1.722 -12.413 4.387 211 2HZ LYS 41 2HZ LYS 41 0.249 -12.022 5.121 212 3HZ LYS 41 3HZ LYS 41 1.702 -11.738 5.938 213 HA PRO 42 HA PRO 42 -4.286 -4.844 3.580 214 1HB PRO 42 2HB PRO 42 -5.286 -4.497 0.941 215 2HB PRO 42 1HB PRO 42 -4.675 -3.254 2.030 216 1HG PRO 42 2HG PRO 42 -3.478 -4.053 -0.351 217 2HG PRO 42 1HG PRO 42 -2.691 -3.139 0.944 218 1HD PRO 42 2HD PRO 42 -2.540 -6.051 0.315 219 2HD PRO 42 1HD PRO 42 -1.291 -4.966 0.962 Start of MODEL 9 1 H SER 15 H SER 15 -8.357 -3.126 -2.730 2 HA SER 15 HA SER 15 -9.905 -2.543 -5.056 3 1HB SER 15 2HB SER 15 -11.109 -4.241 -2.870 4 2HB SER 15 1HB SER 15 -12.090 -3.307 -4.000 5 HG SER 15 HG SER 15 -11.541 -5.624 -4.500 6 H MET 16 H MET 16 -10.518 -2.668 -1.552 7 HA MET 16 HA MET 16 -11.589 -0.031 -1.473 8 1HB MET 16 2HB MET 16 -10.667 -1.891 0.723 9 2HB MET 16 1HB MET 16 -11.468 -0.354 1.012 10 1HG MET 16 2HG MET 16 -13.477 -1.116 0.013 11 2HG MET 16 1HG MET 16 -12.694 -2.571 -0.601 12 1HE MET 16 1HE MET 16 -13.746 -0.633 2.665 13 2HE MET 16 2HE MET 16 -12.059 -1.047 2.964 14 3HE MET 16 3HE MET 16 -13.335 -1.813 3.909 15 H TRP 17 H TRP 17 -8.429 -1.240 -1.540 16 HA TRP 17 HA TRP 17 -7.347 1.164 -0.245 17 1HB TRP 17 2HB TRP 17 -5.899 -1.380 -1.007 18 2HB TRP 17 1HB TRP 17 -5.223 -0.024 -0.111 19 HD1 TRP 17 HD TRP 17 -8.198 -2.494 0.348 20 HE1 TRP 17 1HE TRP 17 -8.327 -3.070 2.851 21 HE3 TRP 17 3HE TRP 17 -4.387 0.437 2.029 22 HZ2 TRP 17 2HZ TRP 17 -6.988 -2.356 5.235 23 HZ3 TRP 17 3HZ TRP 17 -3.864 0.439 4.429 24 HH2 TRP 17 HH TRP 17 -5.135 -0.932 6.004 25 H THR 18 H THR 18 -6.341 2.682 -1.368 26 HA THR 18 HA THR 18 -5.888 2.210 -4.222 27 HB THR 18 HB THR 18 -5.834 4.711 -4.385 28 HG1 THR 18 1HG THR 18 -5.947 4.451 -1.678 29 1HG2 THR 18 1HG2 THR 18 -8.347 3.508 -3.222 30 2HG2 THR 18 2HG2 THR 18 -7.873 3.486 -4.920 31 3HG2 THR 18 3HG2 THR 18 -8.263 5.015 -4.133 32 H GLU 19 H GLU 19 -3.793 1.795 -4.713 33 HA GLU 19 HA GLU 19 -1.727 2.842 -2.954 34 1HB GLU 19 2HB GLU 19 -0.308 1.134 -3.735 35 2HB GLU 19 1HB GLU 19 -1.878 0.387 -3.502 36 1HG GLU 19 2HG GLU 19 -0.692 1.253 -6.129 37 2HG GLU 19 1HG GLU 19 -0.831 -0.401 -5.537 38 H HIS 20 H HIS 20 -0.299 4.321 -3.505 39 HA HIS 20 HA HIS 20 0.235 4.935 -6.312 40 1HB HIS 20 2HB HIS 20 -0.596 7.097 -4.369 41 2HB HIS 20 1HB HIS 20 -0.210 7.294 -6.074 42 HD1 HIS 20 1HD HIS 20 -2.034 6.606 -7.785 43 HD2 HIS 20 2HD HIS 20 -3.169 6.165 -3.809 44 HE1 HIS 20 1HE HIS 20 -4.526 6.258 -7.830 45 HE2 HIS 20 2HE HIS 20 -5.202 6.104 -5.408 46 H LYS 21 H LYS 21 2.281 5.806 -6.664 47 HA LYS 21 HA LYS 21 4.327 5.325 -4.946 48 1HB LYS 21 2HB LYS 21 4.109 7.428 -7.091 49 2HB LYS 21 1HB LYS 21 5.617 7.051 -6.262 50 1HG LYS 21 2HG LYS 21 5.957 5.267 -7.523 51 2HG LYS 21 1HG LYS 21 4.330 4.672 -7.192 52 1HD LYS 21 2HD LYS 21 3.452 6.163 -8.946 53 2HD LYS 21 1HD LYS 21 5.100 6.687 -9.301 54 1HE LYS 21 2HE LYS 21 5.705 4.398 -9.893 55 2HE LYS 21 1HE LYS 21 4.068 3.862 -9.518 56 1HZ LYS 21 1HZ LYS 21 4.823 5.781 -11.653 57 2HZ LYS 21 2HZ LYS 21 3.244 5.302 -11.284 58 3HZ LYS 21 3HZ LYS 21 4.351 4.173 -11.884 59 H SER 22 H SER 22 5.728 6.657 -3.717 60 HA SER 22 HA SER 22 5.059 9.269 -2.856 61 1HB SER 22 2HB SER 22 4.605 8.197 -0.406 62 2HB SER 22 1HB SER 22 3.313 8.618 -1.532 63 HG SER 22 HG SER 22 3.242 6.487 -2.206 64 HA PRO 23 HA PRO 23 9.053 9.642 -0.893 65 1HB PRO 23 2HB PRO 23 8.243 8.988 1.824 66 2HB PRO 23 1HB PRO 23 8.818 10.524 1.175 67 1HG PRO 23 2HG PRO 23 6.074 9.616 1.641 68 2HG PRO 23 1HG PRO 23 6.681 11.258 1.372 69 1HD PRO 23 2HD PRO 23 5.176 9.963 -0.456 70 2HD PRO 23 1HD PRO 23 6.459 11.096 -0.925 71 H ASP 24 H ASP 24 10.764 8.370 -0.091 72 HA ASP 24 HA ASP 24 11.935 6.475 0.379 73 1HB ASP 24 2HB ASP 24 9.253 5.158 0.883 74 2HB ASP 24 1HB ASP 24 10.825 4.507 1.325 75 H GLY 25 H GLY 25 9.827 6.980 -2.068 76 1HA GLY 25 2HA GLY 25 9.744 6.254 -4.241 77 2HA GLY 25 1HA GLY 25 11.211 5.341 -3.902 78 H ARG 26 H ARG 26 7.930 5.217 -2.631 79 HA ARG 26 HA ARG 26 7.487 2.623 -3.833 80 1HB ARG 26 2HB ARG 26 6.741 1.794 -1.480 81 2HB ARG 26 1HB ARG 26 8.437 1.714 -1.928 82 1HG ARG 26 2HG ARG 26 8.741 3.902 -0.747 83 2HG ARG 26 1HG ARG 26 7.098 3.722 -0.145 84 1HD ARG 26 2HD ARG 26 8.735 2.928 1.481 85 2HD ARG 26 1HD ARG 26 7.692 1.623 0.923 86 HE ARG 26 HE ARG 26 10.120 1.809 -0.577 87 1HH1 ARG 26 1HH1 ARG 26 8.708 0.587 2.367 88 2HH1 ARG 26 2HH1 ARG 26 9.876 -0.678 2.552 89 1HH2 ARG 26 1HH2 ARG 26 11.658 0.143 -0.341 90 2HH2 ARG 26 2HH2 ARG 26 11.552 -0.931 1.015 91 H THR 27 H THR 27 5.238 1.854 -3.325 92 HA THR 27 HA THR 27 3.484 4.205 -3.304 93 HB THR 27 HB THR 27 3.217 3.007 -5.340 94 HG1 THR 27 1HG THR 27 1.007 1.962 -4.829 95 1HG2 THR 27 1HG2 THR 27 4.252 0.905 -4.750 96 2HG2 THR 27 2HG2 THR 27 2.636 0.592 -5.382 97 3HG2 THR 27 3HG2 THR 27 2.932 0.524 -3.646 98 H TYR 28 H TYR 28 1.937 4.464 -1.791 99 HA TYR 28 HA TYR 28 1.688 2.336 0.223 100 1HB TYR 28 2HB TYR 28 0.889 4.013 1.775 101 2HB TYR 28 1HB TYR 28 2.393 4.573 1.064 102 HD1 TYR 28 1HD TYR 28 2.509 6.733 0.261 103 HD2 TYR 28 2HD TYR 28 -1.312 4.905 0.617 104 HE1 TYR 28 1HE TYR 28 1.441 8.862 -0.348 105 HE2 TYR 28 2HE TYR 28 -2.391 7.027 0.004 106 HH TYR 28 HH TYR 28 -0.692 9.643 -1.310 107 H TYR 29 H TYR 29 -0.375 1.735 0.990 108 HA TYR 29 HA TYR 29 -2.474 2.151 -1.015 109 1HB TYR 29 2HB TYR 29 -2.748 0.074 1.098 110 2HB TYR 29 1HB TYR 29 -3.290 0.045 -0.565 111 HD1 TYR 29 1HD TYR 29 -1.964 -0.945 -2.264 112 HD2 TYR 29 2HD TYR 29 -0.327 -0.350 1.615 113 HE1 TYR 29 1HE TYR 29 -0.039 -2.348 -2.869 114 HE2 TYR 29 2HE TYR 29 1.606 -1.749 1.020 115 HH TYR 29 HH TYR 29 2.302 -2.665 -2.165 116 H TYR 30 H TYR 30 -3.990 3.524 -0.516 117 HA TYR 30 HA TYR 30 -4.519 4.129 2.301 118 1HB TYR 30 2HB TYR 30 -3.938 6.132 1.255 119 2HB TYR 30 1HB TYR 30 -4.767 5.708 -0.240 120 HD1 TYR 30 1HD TYR 30 -6.754 6.795 -0.695 121 HD2 TYR 30 2HD TYR 30 -5.562 6.346 3.365 122 HE1 TYR 30 1HE TYR 30 -8.706 8.111 0.018 123 HE2 TYR 30 2HE TYR 30 -7.511 7.660 4.089 124 HH TYR 30 HH TYR 30 -10.099 8.398 2.028 125 H ASN 31 H ASN 31 -6.102 2.859 3.016 126 HA ASN 31 HA ASN 31 -8.190 1.818 1.399 127 1HB ASN 31 2HB ASN 31 -7.259 0.923 3.655 128 2HB ASN 31 1HB ASN 31 -8.324 2.108 4.400 129 1HD2 ASN 31 1HD2 ASN 31 -10.270 1.714 2.152 130 2HD2 ASN 31 2HD2 ASN 31 -11.089 0.247 2.538 131 H THR 32 H THR 32 -9.639 3.155 0.498 132 HA THR 32 HA THR 32 -10.242 5.743 1.318 133 HB THR 32 HB THR 32 -12.303 5.531 -0.076 134 HG1 THR 32 1HG THR 32 -12.358 3.444 -1.280 135 1HG2 THR 32 1HG2 THR 32 -9.782 4.434 -1.329 136 2HG2 THR 32 2HG2 THR 32 -10.152 6.141 -1.085 137 3HG2 THR 32 3HG2 THR 32 -11.128 5.178 -2.193 138 H GLU 33 H GLU 33 -12.220 2.816 1.831 139 HA GLU 33 HA GLU 33 -14.242 4.000 3.344 140 1HB GLU 33 2HB GLU 33 -13.988 1.584 2.384 141 2HB GLU 33 1HB GLU 33 -13.258 1.235 3.935 142 1HG GLU 33 2HG GLU 33 -15.520 0.639 4.129 143 2HG GLU 33 1HG GLU 33 -15.327 2.152 5.011 144 H THR 34 H THR 34 -11.898 1.797 4.647 145 HA THR 34 HA THR 34 -12.116 2.469 7.314 146 HB THR 34 HB THR 34 -9.617 1.476 5.933 147 HG1 THR 34 1HG THR 34 -10.519 -0.482 5.987 148 1HG2 THR 34 1HG2 THR 34 -10.544 1.175 8.787 149 2HG2 THR 34 2HG2 THR 34 -9.248 2.237 8.237 150 3HG2 THR 34 3HG2 THR 34 -9.076 0.488 8.091 151 H LYS 35 H LYS 35 -9.853 3.755 4.915 152 HA LYS 35 HA LYS 35 -8.885 5.813 4.732 153 1HB LYS 35 2HB LYS 35 -9.861 6.360 7.549 154 2HB LYS 35 1HB LYS 35 -9.080 7.521 6.489 155 1HG LYS 35 2HG LYS 35 -10.954 7.372 4.935 156 2HG LYS 35 1HG LYS 35 -11.736 6.195 5.992 157 1HD LYS 35 2HD LYS 35 -11.708 7.909 7.803 158 2HD LYS 35 1HD LYS 35 -11.109 9.075 6.622 159 1HE LYS 35 2HE LYS 35 -13.124 8.676 5.253 160 2HE LYS 35 1HE LYS 35 -13.727 7.582 6.497 161 1HZ LYS 35 1HZ LYS 35 -13.694 9.446 8.063 162 2HZ LYS 35 2HZ LYS 35 -14.712 9.751 6.748 163 3HZ LYS 35 3HZ LYS 35 -13.190 10.485 6.827 164 H GLN 36 H GLN 36 -7.586 3.658 5.048 165 HA GLN 36 HA GLN 36 -5.527 4.260 7.082 166 1HB GLN 36 2HB GLN 36 -6.696 2.144 7.515 167 2HB GLN 36 1HB GLN 36 -6.261 1.580 5.910 168 1HG GLN 36 2HG GLN 36 -4.827 0.617 7.627 169 2HG GLN 36 1HG GLN 36 -3.913 1.616 6.498 170 1HE2 GLN 36 1HE2 GLN 36 -3.060 3.576 7.197 171 2HE2 GLN 36 2HE2 GLN 36 -2.906 3.966 8.872 172 H SER 37 H SER 37 -4.065 5.367 6.012 173 HA SER 37 HA SER 37 -3.103 4.393 3.417 174 1HB SER 37 2HB SER 37 -3.737 6.725 3.382 175 2HB SER 37 1HB SER 37 -2.749 7.063 4.803 176 HG SER 37 HG SER 37 -0.918 6.723 3.594 177 H THR 38 H THR 38 -1.495 2.944 3.671 178 HA THR 38 HA THR 38 0.968 3.712 4.911 179 HB THR 38 HB THR 38 -0.215 3.085 6.949 180 HG1 THR 38 1HG THR 38 2.083 2.351 6.396 181 1HG2 THR 38 1HG2 THR 38 -1.019 0.801 7.299 182 2HG2 THR 38 2HG2 THR 38 -0.601 0.392 5.636 183 3HG2 THR 38 3HG2 THR 38 -1.870 1.572 5.961 184 H TRP 39 H TRP 39 2.576 1.783 4.886 185 HA TRP 39 HA TRP 39 2.101 0.326 2.378 186 1HB TRP 39 2HB TRP 39 4.724 0.020 3.699 187 2HB TRP 39 1HB TRP 39 4.356 0.320 2.008 188 HD1 TRP 39 HD TRP 39 5.105 2.060 5.282 189 HE1 TRP 39 1HE TRP 39 5.841 4.486 4.780 190 HE3 TRP 39 3HE TRP 39 4.057 2.186 0.302 191 HZ2 TRP 39 2HZ TRP 39 5.958 6.201 2.542 192 HZ3 TRP 39 3HZ TRP 39 4.510 4.251 -0.951 193 HH2 TRP 39 HH TRP 39 5.440 6.219 0.148 194 H GLU 40 H GLU 40 0.995 -1.508 2.840 195 HA GLU 40 HA GLU 40 2.323 -3.616 4.204 196 1HB GLU 40 2HB GLU 40 1.228 -3.753 6.189 197 2HB GLU 40 1HB GLU 40 1.027 -2.021 5.955 198 1HG GLU 40 2HG GLU 40 -1.190 -2.448 4.962 199 2HG GLU 40 1HG GLU 40 -0.986 -4.164 5.305 200 H LYS 41 H LYS 41 1.282 -5.634 3.848 201 HA LYS 41 HA LYS 41 -0.067 -5.886 1.439 202 1HB LYS 41 2HB LYS 41 -0.647 -8.183 2.801 203 2HB LYS 41 1HB LYS 41 0.809 -7.903 1.873 204 1HG LYS 41 2HG LYS 41 2.051 -7.400 3.803 205 2HG LYS 41 1HG LYS 41 0.595 -7.227 4.784 206 1HD LYS 41 2HD LYS 41 1.503 -9.806 3.509 207 2HD LYS 41 1HD LYS 41 1.847 -9.348 5.178 208 1HE LYS 41 2HE LYS 41 -0.540 -9.261 5.659 209 2HE LYS 41 1HE LYS 41 -0.905 -9.663 3.982 210 1HZ LYS 41 1HZ LYS 41 0.195 -11.792 4.290 211 2HZ LYS 41 2HZ LYS 41 -1.058 -11.602 5.413 212 3HZ LYS 41 3HZ LYS 41 0.550 -11.404 5.898 213 HA PRO 42 HA PRO 42 -4.090 -4.784 3.220 214 1HB PRO 42 2HB PRO 42 -5.028 -4.324 0.533 215 2HB PRO 42 1HB PRO 42 -4.695 -3.141 1.796 216 1HG PRO 42 2HG PRO 42 -3.226 -3.383 -0.505 217 2HG PRO 42 1HG PRO 42 -2.603 -2.703 1.009 218 1HD PRO 42 2HD PRO 42 -2.237 -5.447 -0.134 219 2HD PRO 42 1HD PRO 42 -1.062 -4.407 0.702 Start of MODEL 10 1 H SER 15 H SER 15 -8.878 -3.226 -2.490 2 HA SER 15 HA SER 15 -9.938 -1.974 -4.836 3 1HB SER 15 2HB SER 15 -11.742 -3.598 -3.045 4 2HB SER 15 1HB SER 15 -12.350 -2.300 -4.071 5 HG SER 15 HG SER 15 -11.296 -3.485 -5.841 6 H MET 16 H MET 16 -10.969 -2.370 -1.446 7 HA MET 16 HA MET 16 -11.636 0.282 -0.968 8 1HB MET 16 2HB MET 16 -10.499 -1.700 1.018 9 2HB MET 16 1HB MET 16 -11.397 -0.245 1.416 10 1HG MET 16 2HG MET 16 -13.402 -1.132 0.512 11 2HG MET 16 1HG MET 16 -12.546 -2.496 -0.205 12 1HE MET 16 1HE MET 16 -12.907 -1.963 4.373 13 2HE MET 16 2HE MET 16 -13.665 -0.838 3.248 14 3HE MET 16 3HE MET 16 -11.909 -0.956 3.325 15 H TRP 17 H TRP 17 -8.553 -1.237 -1.204 16 HA TRP 17 HA TRP 17 -7.211 1.130 -0.101 17 1HB TRP 17 2HB TRP 17 -5.943 -1.523 -0.781 18 2HB TRP 17 1HB TRP 17 -5.253 -0.217 0.174 19 HD1 TRP 17 HD TRP 17 -8.335 -2.586 0.433 20 HE1 TRP 17 1HE TRP 17 -8.611 -3.203 2.917 21 HE3 TRP 17 3HE TRP 17 -4.531 0.197 2.374 22 HZ2 TRP 17 2HZ TRP 17 -7.379 -2.573 5.381 23 HZ3 TRP 17 3HZ TRP 17 -4.138 0.138 4.795 24 HH2 TRP 17 HH TRP 17 -5.530 -1.220 6.275 25 H THR 18 H THR 18 -6.355 2.551 -1.443 26 HA THR 18 HA THR 18 -5.893 1.758 -4.226 27 HB THR 18 HB THR 18 -5.839 4.204 -4.687 28 HG1 THR 18 1HG THR 18 -6.791 4.520 -2.028 29 1HG2 THR 18 1HG2 THR 18 -8.234 4.583 -4.439 30 2HG2 THR 18 2HG2 THR 18 -8.332 3.276 -3.260 31 3HG2 THR 18 3HG2 THR 18 -7.922 2.921 -4.939 32 H GLU 19 H GLU 19 -3.837 1.761 -5.046 33 HA GLU 19 HA GLU 19 -1.714 2.514 -3.184 34 1HB GLU 19 2HB GLU 19 -0.317 0.952 -4.271 35 2HB GLU 19 1HB GLU 19 -1.873 0.162 -4.082 36 1HG GLU 19 2HG GLU 19 -2.366 0.898 -6.455 37 2HG GLU 19 1HG GLU 19 -0.655 1.308 -6.564 38 H HIS 20 H HIS 20 -0.340 4.117 -3.577 39 HA HIS 20 HA HIS 20 0.099 5.075 -6.298 40 1HB HIS 20 2HB HIS 20 -0.926 6.910 -4.121 41 2HB HIS 20 1HB HIS 20 -0.391 7.414 -5.720 42 HD1 HIS 20 1HD HIS 20 -1.964 6.803 -7.731 43 HD2 HIS 20 2HD HIS 20 -3.511 5.940 -3.972 44 HE1 HIS 20 1HE HIS 20 -4.421 6.404 -8.090 45 HE2 HIS 20 2HE HIS 20 -5.326 5.827 -5.811 46 H LYS 21 H LYS 21 2.113 5.985 -6.593 47 HA LYS 21 HA LYS 21 4.196 5.480 -4.932 48 1HB LYS 21 2HB LYS 21 3.913 7.813 -6.829 49 2HB LYS 21 1HB LYS 21 5.435 7.266 -6.133 50 1HG LYS 21 2HG LYS 21 5.657 5.839 -7.801 51 2HG LYS 21 1HG LYS 21 4.200 5.016 -7.241 52 1HD LYS 21 2HD LYS 21 2.819 6.474 -8.609 53 2HD LYS 21 1HD LYS 21 4.250 7.366 -9.132 54 1HE LYS 21 2HE LYS 21 3.667 4.455 -9.670 55 2HE LYS 21 1HE LYS 21 3.539 5.772 -10.835 56 1HZ LYS 21 1HZ LYS 21 5.926 6.162 -10.569 57 2HZ LYS 21 2HZ LYS 21 5.609 4.595 -11.121 58 3HZ LYS 21 3HZ LYS 21 6.030 4.852 -9.502 59 H SER 22 H SER 22 5.488 6.696 -3.534 60 HA SER 22 HA SER 22 4.735 9.237 -2.514 61 1HB SER 22 2HB SER 22 3.479 6.891 -1.368 62 2HB SER 22 1HB SER 22 4.437 7.746 -0.162 63 HG SER 22 HG SER 22 3.078 9.528 -1.607 64 HA PRO 23 HA PRO 23 8.692 9.678 -0.526 65 1HB PRO 23 2HB PRO 23 7.739 8.659 2.082 66 2HB PRO 23 1HB PRO 23 8.558 10.172 1.697 67 1HG PRO 23 2HG PRO 23 5.794 9.794 2.123 68 2HG PRO 23 1HG PRO 23 6.593 11.260 1.542 69 1HD PRO 23 2HD PRO 23 4.827 9.624 0.099 70 2HD PRO 23 1HD PRO 23 5.844 10.907 -0.566 71 H ASP 24 H ASP 24 10.492 8.437 0.106 72 HA ASP 24 HA ASP 24 11.779 6.580 0.375 73 1HB ASP 24 2HB ASP 24 9.162 5.170 0.959 74 2HB ASP 24 1HB ASP 24 10.755 4.466 1.183 75 H GLY 25 H GLY 25 9.720 7.211 -2.015 76 1HA GLY 25 2HA GLY 25 9.535 6.562 -4.203 77 2HA GLY 25 1HA GLY 25 11.061 5.717 -3.963 78 H ARG 26 H ARG 26 7.738 5.383 -2.809 79 HA ARG 26 HA ARG 26 7.474 2.805 -4.066 80 1HB ARG 26 2HB ARG 26 6.753 1.907 -1.687 81 2HB ARG 26 1HB ARG 26 8.413 1.795 -2.246 82 1HG ARG 26 2HG ARG 26 8.647 4.110 -1.059 83 2HG ARG 26 1HG ARG 26 7.214 3.571 -0.182 84 1HD ARG 26 2HD ARG 26 9.073 2.890 1.104 85 2HD ARG 26 1HD ARG 26 8.459 1.442 0.315 86 HE ARG 26 HE ARG 26 10.396 2.390 -1.370 87 1HH1 ARG 26 1HH1 ARG 26 10.278 1.426 1.979 88 2HH1 ARG 26 2HH1 ARG 26 11.926 0.894 2.016 89 1HH2 ARG 26 1HH2 ARG 26 12.562 1.692 -1.328 90 2HH2 ARG 26 2HH2 ARG 26 13.224 1.044 0.136 91 H THR 27 H THR 27 5.270 1.851 -3.523 92 HA THR 27 HA THR 27 3.371 4.090 -3.499 93 HB THR 27 HB THR 27 3.269 2.722 -5.517 94 HG1 THR 27 1HG THR 27 1.204 3.119 -5.400 95 1HG2 THR 27 1HG2 THR 27 4.087 0.603 -4.680 96 2HG2 THR 27 2HG2 THR 27 2.485 0.369 -5.383 97 3HG2 THR 27 3HG2 THR 27 2.679 0.435 -3.632 98 H TYR 28 H TYR 28 1.857 4.286 -1.964 99 HA TYR 28 HA TYR 28 1.787 2.224 0.121 100 1HB TYR 28 2HB TYR 28 1.005 3.910 1.646 101 2HB TYR 28 1HB TYR 28 2.412 4.546 0.812 102 HD1 TYR 28 1HD TYR 28 -1.008 5.093 1.659 103 HD2 TYR 28 2HD TYR 28 1.997 6.133 -1.162 104 HE1 TYR 28 1HE TYR 28 -2.303 7.083 1.020 105 HE2 TYR 28 2HE TYR 28 0.710 8.121 -1.811 106 HH TYR 28 HH TYR 28 -1.543 8.959 -1.746 107 H TYR 29 H TYR 29 -0.237 1.765 1.136 108 HA TYR 29 HA TYR 29 -2.434 1.763 -0.804 109 1HB TYR 29 2HB TYR 29 -1.846 -0.016 1.567 110 2HB TYR 29 1HB TYR 29 -3.306 -0.123 0.598 111 HD1 TYR 29 1HD TYR 29 0.280 -0.786 0.726 112 HD2 TYR 29 2HD TYR 29 -3.209 -0.989 -1.703 113 HE1 TYR 29 1HE TYR 29 1.460 -2.274 -0.835 114 HE2 TYR 29 2HE TYR 29 -2.037 -2.479 -3.269 115 HH TYR 29 HH TYR 29 0.283 -3.006 -3.923 116 H TYR 30 H TYR 30 -3.800 3.378 -0.450 117 HA TYR 30 HA TYR 30 -4.373 4.187 2.306 118 1HB TYR 30 2HB TYR 30 -3.673 6.055 1.037 119 2HB TYR 30 1HB TYR 30 -4.662 5.595 -0.341 120 HD1 TYR 30 1HD TYR 30 -6.361 7.099 -0.725 121 HD2 TYR 30 2HD TYR 30 -5.323 6.197 3.301 122 HE1 TYR 30 1HE TYR 30 -8.144 8.596 0.065 123 HE2 TYR 30 2HE TYR 30 -7.103 7.691 4.102 124 HH TYR 30 HH TYR 30 -9.529 8.916 2.072 125 H ASN 31 H ASN 31 -5.983 3.032 3.083 126 HA ASN 31 HA ASN 31 -8.095 1.944 1.531 127 1HB ASN 31 2HB ASN 31 -7.152 1.175 3.838 128 2HB ASN 31 1HB ASN 31 -8.223 2.402 4.505 129 1HD2 ASN 31 1HD2 ASN 31 -10.102 1.826 2.200 130 2HD2 ASN 31 2HD2 ASN 31 -10.944 0.407 2.697 131 H THR 32 H THR 32 -9.334 3.420 0.483 132 HA THR 32 HA THR 32 -9.998 5.967 1.552 133 HB THR 32 HB THR 32 -11.643 6.056 -0.350 134 HG1 THR 32 1HG THR 32 -11.310 4.283 -1.906 135 1HG2 THR 32 1HG2 THR 32 -8.785 5.302 -0.965 136 2HG2 THR 32 2HG2 THR 32 -9.406 6.921 -0.647 137 3HG2 THR 32 3HG2 THR 32 -9.889 6.063 -2.111 138 H GLU 33 H GLU 33 -11.282 2.869 2.090 139 HA GLU 33 HA GLU 33 -13.962 3.745 2.675 140 1HB GLU 33 2HB GLU 33 -12.513 1.134 2.906 141 2HB GLU 33 1HB GLU 33 -14.143 1.341 3.539 142 1HG GLU 33 2HG GLU 33 -13.305 1.749 0.676 143 2HG GLU 33 1HG GLU 33 -14.129 0.329 1.316 144 H THR 34 H THR 34 -11.201 2.559 4.539 145 HA THR 34 HA THR 34 -12.576 3.373 6.991 146 HB THR 34 HB THR 34 -11.585 1.055 6.836 147 HG1 THR 34 1HG THR 34 -10.575 2.737 8.908 148 1HG2 THR 34 1HG2 THR 34 -9.233 0.750 7.070 149 2HG2 THR 34 2HG2 THR 34 -8.964 2.483 7.258 150 3HG2 THR 34 3HG2 THR 34 -9.478 1.835 5.704 151 H LYS 35 H LYS 35 -9.786 4.048 5.026 152 HA LYS 35 HA LYS 35 -8.664 6.042 4.818 153 1HB LYS 35 2HB LYS 35 -9.588 6.705 7.628 154 2HB LYS 35 1HB LYS 35 -8.673 7.764 6.566 155 1HG LYS 35 2HG LYS 35 -10.519 7.903 5.029 156 2HG LYS 35 1HG LYS 35 -11.435 6.725 5.974 157 1HD LYS 35 2HD LYS 35 -11.414 8.281 7.885 158 2HD LYS 35 1HD LYS 35 -10.560 9.465 6.892 159 1HE LYS 35 2HE LYS 35 -12.446 9.524 5.336 160 2HE LYS 35 1HE LYS 35 -13.297 8.331 6.316 161 1HZ LYS 35 1HZ LYS 35 -13.311 9.909 8.150 162 2HZ LYS 35 2HZ LYS 35 -14.071 10.563 6.788 163 3HZ LYS 35 3HZ LYS 35 -12.505 11.055 7.201 164 H GLN 36 H GLN 36 -7.503 3.828 5.071 165 HA GLN 36 HA GLN 36 -5.426 4.264 7.133 166 1HB GLN 36 2HB GLN 36 -6.755 2.222 7.547 167 2HB GLN 36 1HB GLN 36 -6.291 1.624 5.962 168 1HG GLN 36 2HG GLN 36 -4.979 0.631 7.789 169 2HG GLN 36 1HG GLN 36 -3.987 1.496 6.616 170 1HE2 GLN 36 1HE2 GLN 36 -2.979 3.404 7.215 171 2HE2 GLN 36 2HE2 GLN 36 -2.819 3.889 8.865 172 H SER 37 H SER 37 -3.899 5.282 6.049 173 HA SER 37 HA SER 37 -2.991 4.211 3.473 174 1HB SER 37 2HB SER 37 -1.768 6.380 3.258 175 2HB SER 37 1HB SER 37 -3.514 6.573 3.405 176 HG SER 37 HG SER 37 -3.250 7.176 5.534 177 H THR 38 H THR 38 -1.398 2.728 3.681 178 HA THR 38 HA THR 38 1.071 3.435 4.955 179 HB THR 38 HB THR 38 -0.142 2.757 6.964 180 HG1 THR 38 1HG THR 38 1.286 0.771 7.366 181 1HG2 THR 38 1HG2 THR 38 -0.936 0.447 7.231 182 2HG2 THR 38 2HG2 THR 38 -0.547 0.125 5.542 183 3HG2 THR 38 3HG2 THR 38 -1.806 1.292 5.950 184 H TRP 39 H TRP 39 2.677 1.549 4.838 185 HA TRP 39 HA TRP 39 2.150 0.085 2.340 186 1HB TRP 39 2HB TRP 39 4.824 -0.153 3.564 187 2HB TRP 39 1HB TRP 39 4.388 0.159 1.889 188 HD1 TRP 39 HD TRP 39 5.093 1.899 5.186 189 HE1 TRP 39 1HE TRP 39 5.771 4.347 4.692 190 HE3 TRP 39 3HE TRP 39 4.121 1.995 0.191 191 HZ2 TRP 39 2HZ TRP 39 5.866 6.062 2.463 192 HZ3 TRP 39 3HZ TRP 39 4.538 4.072 -1.058 193 HH2 TRP 39 HH TRP 39 5.392 6.066 0.056 194 H GLU 40 H GLU 40 1.082 -1.767 2.906 195 HA GLU 40 HA GLU 40 2.530 -3.830 4.210 196 1HB GLU 40 2HB GLU 40 1.702 -3.839 6.304 197 2HB GLU 40 1HB GLU 40 1.259 -2.169 5.985 198 1HG GLU 40 2HG GLU 40 -0.969 -2.964 5.230 199 2HG GLU 40 1HG GLU 40 -0.507 -4.590 5.728 200 H LYS 41 H LYS 41 1.180 -5.852 4.371 201 HA LYS 41 HA LYS 41 -0.212 -6.291 1.970 202 1HB LYS 41 2HB LYS 41 -0.844 -8.428 3.367 203 2HB LYS 41 1HB LYS 41 0.778 -8.217 2.751 204 1HG LYS 41 2HG LYS 41 0.183 -7.147 5.429 205 2HG LYS 41 1HG LYS 41 0.215 -8.897 5.266 206 1HD LYS 41 2HD LYS 41 2.437 -7.079 4.343 207 2HD LYS 41 1HD LYS 41 2.403 -7.870 5.922 208 1HE LYS 41 2HE LYS 41 2.358 -9.265 3.248 209 2HE LYS 41 1HE LYS 41 3.761 -9.118 4.306 210 1HZ LYS 41 1HZ LYS 41 1.227 -10.518 4.979 211 2HZ LYS 41 2HZ LYS 41 2.577 -10.385 5.989 212 3HZ LYS 41 3HZ LYS 41 2.684 -11.267 4.550 213 HA PRO 42 HA PRO 42 -4.076 -4.804 3.817 214 1HB PRO 42 2HB PRO 42 -5.189 -4.378 1.241 215 2HB PRO 42 1HB PRO 42 -4.495 -3.171 2.322 216 1HG PRO 42 2HG PRO 42 -3.443 -3.966 -0.134 217 2HG PRO 42 1HG PRO 42 -2.583 -3.060 1.120 218 1HD PRO 42 2HD PRO 42 -2.470 -5.965 0.464 219 2HD PRO 42 1HD PRO 42 -1.194 -4.892 1.075 Start of MODEL 11 1 H SER 15 H SER 15 -8.702 -3.268 -2.457 2 HA SER 15 HA SER 15 -10.158 -2.454 -4.787 3 1HB SER 15 2HB SER 15 -11.379 -4.505 -4.289 4 2HB SER 15 1HB SER 15 -11.580 -4.001 -2.612 5 HG SER 15 HG SER 15 -13.156 -2.709 -3.186 6 H MET 16 H MET 16 -10.821 -2.630 -1.292 7 HA MET 16 HA MET 16 -11.674 0.072 -1.121 8 1HB MET 16 2HB MET 16 -10.761 -1.794 1.081 9 2HB MET 16 1HB MET 16 -11.653 -0.296 1.306 10 1HG MET 16 2HG MET 16 -13.574 -1.203 0.198 11 2HG MET 16 1HG MET 16 -12.686 -2.663 -0.232 12 1HE MET 16 1HE MET 16 -12.463 -0.852 3.353 13 2HE MET 16 2HE MET 16 -13.936 -1.516 4.060 14 3HE MET 16 3HE MET 16 -14.031 -0.465 2.647 15 H TRP 17 H TRP 17 -8.619 -1.322 -1.363 16 HA TRP 17 HA TRP 17 -7.325 0.996 -0.095 17 1HB TRP 17 2HB TRP 17 -6.080 -1.656 -0.845 18 2HB TRP 17 1HB TRP 17 -5.292 -0.338 0.011 19 HD1 TRP 17 HD TRP 17 -8.370 -2.657 0.589 20 HE1 TRP 17 1HE TRP 17 -8.446 -3.196 3.105 21 HE3 TRP 17 3HE TRP 17 -4.408 0.154 2.128 22 HZ2 TRP 17 2HZ TRP 17 -7.012 -2.509 5.443 23 HZ3 TRP 17 3HZ TRP 17 -3.817 0.162 4.510 24 HH2 TRP 17 HH TRP 17 -5.090 -1.142 6.140 25 H THR 18 H THR 18 -6.514 2.500 -1.382 26 HA THR 18 HA THR 18 -5.978 1.825 -4.184 27 HB THR 18 HB THR 18 -5.944 4.339 -4.490 28 HG1 THR 18 1HG THR 18 -7.078 4.281 -1.877 29 1HG2 THR 18 1HG2 THR 18 -8.395 4.561 -4.440 30 2HG2 THR 18 2HG2 THR 18 -8.496 3.087 -3.476 31 3HG2 THR 18 3HG2 THR 18 -7.887 3.019 -5.130 32 H GLU 19 H GLU 19 -3.879 1.434 -4.625 33 HA GLU 19 HA GLU 19 -1.866 2.665 -2.919 34 1HB GLU 19 2HB GLU 19 -0.367 0.950 -3.574 35 2HB GLU 19 1HB GLU 19 -1.914 0.176 -3.265 36 1HG GLU 19 2HG GLU 19 -2.332 0.280 -5.746 37 2HG GLU 19 1HG GLU 19 -0.646 0.771 -5.920 38 H HIS 20 H HIS 20 -0.438 4.097 -3.557 39 HA HIS 20 HA HIS 20 0.187 4.540 -6.352 40 1HB HIS 20 2HB HIS 20 -0.879 6.831 -4.685 41 2HB HIS 20 1HB HIS 20 -0.422 6.874 -6.383 42 HD1 HIS 20 1HD HIS 20 -2.107 5.877 -8.088 43 HD2 HIS 20 2HD HIS 20 -3.434 5.843 -4.147 44 HE1 HIS 20 1HE HIS 20 -4.570 5.382 -8.212 45 HE2 HIS 20 2HE HIS 20 -5.359 5.400 -5.819 46 H LYS 21 H LYS 21 2.006 6.113 -6.571 47 HA LYS 21 HA LYS 21 4.142 5.569 -4.977 48 1HB LYS 21 2HB LYS 21 3.643 8.174 -6.418 49 2HB LYS 21 1HB LYS 21 5.212 7.561 -5.903 50 1HG LYS 21 2HG LYS 21 5.381 6.594 -7.887 51 2HG LYS 21 1HG LYS 21 4.101 5.494 -7.356 52 1HD LYS 21 2HD LYS 21 2.417 7.034 -8.255 53 2HD LYS 21 1HD LYS 21 3.702 8.113 -8.804 54 1HE LYS 21 2HE LYS 21 3.252 5.273 -9.717 55 2HE LYS 21 1HE LYS 21 2.870 6.729 -10.634 56 1HZ LYS 21 1HZ LYS 21 4.965 5.773 -11.344 57 2HZ LYS 21 2HZ LYS 21 5.585 5.886 -9.775 58 3HZ LYS 21 3HZ LYS 21 5.224 7.291 -10.644 59 H SER 22 H SER 22 5.340 6.760 -3.440 60 HA SER 22 HA SER 22 4.292 8.965 -2.006 61 1HB SER 22 2HB SER 22 3.620 6.219 -1.088 62 2HB SER 22 1HB SER 22 4.125 7.363 0.153 63 HG SER 22 HG SER 22 2.497 8.803 -0.842 64 HA PRO 23 HA PRO 23 8.251 9.652 -0.107 65 1HB PRO 23 2HB PRO 23 7.312 8.175 2.328 66 2HB PRO 23 1HB PRO 23 8.259 9.664 2.218 67 1HG PRO 23 2HG PRO 23 5.615 9.704 2.686 68 2HG PRO 23 1HG PRO 23 6.421 10.962 1.731 69 1HD PRO 23 2HD PRO 23 4.560 8.869 0.863 70 2HD PRO 23 1HD PRO 23 5.048 10.350 0.024 71 H ASP 24 H ASP 24 10.222 8.652 0.188 72 HA ASP 24 HA ASP 24 11.810 7.033 0.143 73 1HB ASP 24 2HB ASP 24 10.353 6.006 1.976 74 2HB ASP 24 1HB ASP 24 9.689 4.969 0.717 75 H GLY 25 H GLY 25 9.549 7.517 -2.028 76 1HA GLY 25 2HA GLY 25 9.295 6.961 -4.235 77 2HA GLY 25 1HA GLY 25 10.883 6.218 -4.120 78 H ARG 26 H ARG 26 7.784 5.471 -2.583 79 HA ARG 26 HA ARG 26 7.620 2.982 -4.076 80 1HB ARG 26 2HB ARG 26 7.018 1.841 -1.798 81 2HB ARG 26 1HB ARG 26 8.693 1.994 -2.293 82 1HG ARG 26 2HG ARG 26 8.700 4.139 -0.910 83 2HG ARG 26 1HG ARG 26 7.221 3.508 -0.189 84 1HD ARG 26 2HD ARG 26 9.906 2.151 -0.246 85 2HD ARG 26 1HD ARG 26 9.124 2.881 1.153 86 HE ARG 26 HE ARG 26 7.309 1.067 0.402 87 1HH1 ARG 26 1HH1 ARG 26 10.753 0.829 0.867 88 2HH1 ARG 26 2HH1 ARG 26 10.703 -0.835 1.346 89 1HH2 ARG 26 1HH2 ARG 26 7.232 -1.123 1.031 90 2HH2 ARG 26 2HH2 ARG 26 8.702 -1.945 1.439 91 H THR 27 H THR 27 5.464 1.867 -3.559 92 HA THR 27 HA THR 27 3.468 4.016 -3.456 93 HB THR 27 HB THR 27 3.378 2.803 -5.525 94 HG1 THR 27 1HG THR 27 1.343 2.974 -3.840 95 1HG2 THR 27 1HG2 THR 27 4.439 0.732 -4.960 96 2HG2 THR 27 2HG2 THR 27 2.810 0.359 -5.528 97 3HG2 THR 27 3HG2 THR 27 3.170 0.334 -3.801 98 H TYR 28 H TYR 28 2.081 4.175 -1.857 99 HA TYR 28 HA TYR 28 1.874 1.957 0.052 100 1HB TYR 28 2HB TYR 28 1.154 3.539 1.709 101 2HB TYR 28 1HB TYR 28 2.596 4.172 0.957 102 HD1 TYR 28 1HD TYR 28 1.108 5.938 2.567 103 HD2 TYR 28 2HD TYR 28 0.386 4.951 -1.509 104 HE1 TYR 28 1HE TYR 28 -0.037 8.086 2.250 105 HE2 TYR 28 2HE TYR 28 -0.757 7.096 -1.832 106 HH TYR 28 HH TYR 28 -1.913 8.787 -0.491 107 H TYR 29 H TYR 29 -0.218 1.462 0.974 108 HA TYR 29 HA TYR 29 -2.343 1.845 -1.012 109 1HB TYR 29 2HB TYR 29 -2.603 -0.134 1.204 110 2HB TYR 29 1HB TYR 29 -3.246 -0.200 -0.423 111 HD1 TYR 29 1HD TYR 29 -2.098 -1.345 -2.135 112 HD2 TYR 29 2HD TYR 29 -0.136 -0.586 1.562 113 HE1 TYR 29 1HE TYR 29 -0.266 -2.841 -2.805 114 HE2 TYR 29 2HE TYR 29 1.702 -2.075 0.901 115 HH TYR 29 HH TYR 29 2.071 -3.974 -0.637 116 H TYR 30 H TYR 30 -3.707 3.383 -0.548 117 HA TYR 30 HA TYR 30 -4.205 4.087 2.249 118 1HB TYR 30 2HB TYR 30 -3.506 6.022 1.141 119 2HB TYR 30 1HB TYR 30 -4.366 5.606 -0.337 120 HD1 TYR 30 1HD TYR 30 -6.191 6.910 -0.833 121 HD2 TYR 30 2HD TYR 30 -5.202 6.285 3.258 122 HE1 TYR 30 1HE TYR 30 -8.057 8.365 -0.165 123 HE2 TYR 30 2HE TYR 30 -7.066 7.739 3.936 124 HH TYR 30 HH TYR 30 -9.488 8.757 1.764 125 H ASN 31 H ASN 31 -5.894 3.045 3.044 126 HA ASN 31 HA ASN 31 -8.026 2.034 1.464 127 1HB ASN 31 2HB ASN 31 -7.214 1.174 3.747 128 2HB ASN 31 1HB ASN 31 -8.113 2.518 4.445 129 1HD2 ASN 31 1HD2 ASN 31 -10.249 2.388 2.481 130 2HD2 ASN 31 2HD2 ASN 31 -11.183 0.998 2.885 131 H THR 32 H THR 32 -9.506 3.276 0.540 132 HA THR 32 HA THR 32 -9.926 5.991 1.243 133 HB THR 32 HB THR 32 -11.846 5.853 -0.375 134 HG1 THR 32 1HG THR 32 -11.693 3.300 0.112 135 1HG2 THR 32 1HG2 THR 32 -9.206 4.752 -1.347 136 2HG2 THR 32 2HG2 THR 32 -9.573 6.458 -1.089 137 3HG2 THR 32 3HG2 THR 32 -10.426 5.552 -2.338 138 H GLU 33 H GLU 33 -11.864 3.055 1.753 139 HA GLU 33 HA GLU 33 -14.043 4.397 2.968 140 1HB GLU 33 2HB GLU 33 -14.473 2.282 2.007 141 2HB GLU 33 1HB GLU 33 -13.147 1.533 2.881 142 1HG GLU 33 2HG GLU 33 -15.220 0.820 3.842 143 2HG GLU 33 1HG GLU 33 -14.398 1.876 4.987 144 H THR 34 H THR 34 -11.323 2.580 4.274 145 HA THR 34 HA THR 34 -12.082 3.127 7.000 146 HB THR 34 HB THR 34 -9.603 1.817 5.875 147 HG1 THR 34 1HG THR 34 -12.084 0.862 6.844 148 1HG2 THR 34 1HG2 THR 34 -10.563 2.135 8.715 149 2HG2 THR 34 2HG2 THR 34 -9.033 2.681 8.024 150 3HG2 THR 34 3HG2 THR 34 -9.346 0.957 8.222 151 H LYS 35 H LYS 35 -9.633 4.249 4.729 152 HA LYS 35 HA LYS 35 -8.506 6.227 4.616 153 1HB LYS 35 2HB LYS 35 -9.628 6.842 7.368 154 2HB LYS 35 1HB LYS 35 -8.715 7.951 6.359 155 1HG LYS 35 2HG LYS 35 -10.482 7.949 4.704 156 2HG LYS 35 1HG LYS 35 -11.391 6.768 5.653 157 1HD LYS 35 2HD LYS 35 -11.509 8.383 7.505 158 2HD LYS 35 1HD LYS 35 -10.654 9.565 6.513 159 1HE LYS 35 2HE LYS 35 -12.474 9.485 4.869 160 2HE LYS 35 1HE LYS 35 -13.330 8.324 5.882 161 1HZ LYS 35 1HZ LYS 35 -14.168 10.564 6.203 162 2HZ LYS 35 2HZ LYS 35 -12.632 11.106 6.653 163 3HZ LYS 35 3HZ LYS 35 -13.454 9.993 7.626 164 H GLN 36 H GLN 36 -7.376 4.000 5.022 165 HA GLN 36 HA GLN 36 -5.345 4.550 7.099 166 1HB GLN 36 2HB GLN 36 -6.994 2.547 7.428 167 2HB GLN 36 1HB GLN 36 -5.991 1.753 6.226 168 1HG GLN 36 2HG GLN 36 -4.903 2.953 8.756 169 2HG GLN 36 1HG GLN 36 -5.416 1.273 8.613 170 1HE2 GLN 36 1HE2 GLN 36 -3.050 3.639 7.709 171 2HE2 GLN 36 2HE2 GLN 36 -1.887 2.532 7.073 172 H SER 37 H SER 37 -3.762 5.382 5.911 173 HA SER 37 HA SER 37 -2.924 4.006 3.458 174 1HB SER 37 2HB SER 37 -1.654 6.079 2.971 175 2HB SER 37 1HB SER 37 -3.375 6.384 3.189 176 HG SER 37 HG SER 37 -2.765 6.881 5.446 177 H THR 38 H THR 38 -1.317 2.595 3.665 178 HA THR 38 HA THR 38 1.156 3.289 4.925 179 HB THR 38 HB THR 38 -0.219 2.588 6.907 180 HG1 THR 38 1HG THR 38 1.454 1.329 7.734 181 1HG2 THR 38 1HG2 THR 38 -0.746 0.226 7.195 182 2HG2 THR 38 2HG2 THR 38 -0.126 -0.126 5.581 183 3HG2 THR 38 3HG2 THR 38 -1.570 0.868 5.773 184 H TRP 39 H TRP 39 2.698 1.316 4.840 185 HA TRP 39 HA TRP 39 2.158 -0.067 2.303 186 1HB TRP 39 2HB TRP 39 4.782 -0.438 3.631 187 2HB TRP 39 1HB TRP 39 4.425 -0.132 1.935 188 HD1 TRP 39 HD TRP 39 5.103 1.610 5.222 189 HE1 TRP 39 1HE TRP 39 5.811 4.047 4.753 190 HE3 TRP 39 3HE TRP 39 4.211 1.724 0.217 191 HZ2 TRP 39 2HZ TRP 39 5.979 5.760 2.527 192 HZ3 TRP 39 3HZ TRP 39 4.676 3.799 -1.016 193 HH2 TRP 39 HH TRP 39 5.543 5.776 0.118 194 H GLU 40 H GLU 40 0.972 -1.857 2.759 195 HA GLU 40 HA GLU 40 2.212 -4.013 4.156 196 1HB GLU 40 2HB GLU 40 0.823 -4.199 6.036 197 2HB GLU 40 1HB GLU 40 1.174 -2.475 5.955 198 1HG GLU 40 2HG GLU 40 -1.014 -2.180 6.146 199 2HG GLU 40 1HG GLU 40 -1.105 -2.682 4.459 200 H LYS 41 H LYS 41 1.246 -5.979 3.642 201 HA LYS 41 HA LYS 41 -0.190 -6.170 1.285 202 1HB LYS 41 2HB LYS 41 -0.710 -8.518 2.570 203 2HB LYS 41 1HB LYS 41 0.734 -8.190 1.637 204 1HG LYS 41 2HG LYS 41 1.998 -7.770 3.563 205 2HG LYS 41 1HG LYS 41 0.556 -7.595 4.567 206 1HD LYS 41 2HD LYS 41 1.540 -9.714 5.069 207 2HD LYS 41 1HD LYS 41 0.071 -10.014 4.137 208 1HE LYS 41 2HE LYS 41 1.383 -10.342 2.124 209 2HE LYS 41 1HE LYS 41 2.863 -9.949 2.997 210 1HZ LYS 41 1HZ LYS 41 2.500 -11.896 4.395 211 2HZ LYS 41 2HZ LYS 41 2.606 -12.329 2.763 212 3HZ LYS 41 3HZ LYS 41 1.098 -12.278 3.528 213 HA PRO 42 HA PRO 42 -4.139 -5.120 3.250 214 1HB PRO 42 2HB PRO 42 -5.193 -4.581 0.625 215 2HB PRO 42 1HB PRO 42 -4.795 -3.435 1.906 216 1HG PRO 42 2HG PRO 42 -3.434 -3.626 -0.470 217 2HG PRO 42 1HG PRO 42 -2.757 -2.967 1.028 218 1HD PRO 42 2HD PRO 42 -2.397 -5.677 -0.188 219 2HD PRO 42 1HD PRO 42 -1.212 -4.649 0.647 Start of MODEL 12 1 H SER 15 H SER 15 -8.579 -3.130 -2.765 2 HA SER 15 HA SER 15 -10.089 -2.318 -5.043 3 1HB SER 15 2HB SER 15 -11.305 -4.364 -4.637 4 2HB SER 15 1HB SER 15 -11.440 -3.991 -2.920 5 HG SER 15 HG SER 15 -13.124 -3.347 -4.830 6 H MET 16 H MET 16 -10.800 -2.594 -1.569 7 HA MET 16 HA MET 16 -11.720 0.065 -1.325 8 1HB MET 16 2HB MET 16 -10.762 -1.869 0.792 9 2HB MET 16 1HB MET 16 -11.612 -0.366 1.117 10 1HG MET 16 2HG MET 16 -13.593 -1.166 0.077 11 2HG MET 16 1HG MET 16 -12.758 -2.587 -0.550 12 1HE MET 16 1HE MET 16 -13.434 -1.927 3.970 13 2HE MET 16 2HE MET 16 -13.878 -0.732 2.751 14 3HE MET 16 3HE MET 16 -12.180 -1.112 3.037 15 H TRP 17 H TRP 17 -8.592 -1.204 -1.551 16 HA TRP 17 HA TRP 17 -7.440 1.160 -0.232 17 1HB TRP 17 2HB TRP 17 -6.027 -1.411 -0.954 18 2HB TRP 17 1HB TRP 17 -5.369 -0.073 -0.020 19 HD1 TRP 17 HD TRP 17 -8.366 -2.538 0.307 20 HE1 TRP 17 1HE TRP 17 -8.583 -3.144 2.798 21 HE3 TRP 17 3HE TRP 17 -4.616 0.372 2.165 22 HZ2 TRP 17 2HZ TRP 17 -7.329 -2.462 5.237 23 HZ3 TRP 17 3HZ TRP 17 -4.181 0.340 4.579 24 HH2 TRP 17 HH TRP 17 -5.507 -1.050 6.090 25 H THR 18 H THR 18 -6.372 2.626 -1.381 26 HA THR 18 HA THR 18 -5.972 2.104 -4.232 27 HB THR 18 HB THR 18 -5.749 4.603 -4.402 28 HG1 THR 18 1HG THR 18 -6.843 4.639 -1.782 29 1HG2 THR 18 1HG2 THR 18 -8.331 3.545 -3.252 30 2HG2 THR 18 2HG2 THR 18 -7.856 3.514 -4.951 31 3HG2 THR 18 3HG2 THR 18 -8.156 5.054 -4.147 32 H GLU 19 H GLU 19 -3.912 1.932 -5.009 33 HA GLU 19 HA GLU 19 -1.755 2.548 -3.142 34 1HB GLU 19 2HB GLU 19 -0.462 0.906 -4.162 35 2HB GLU 19 1HB GLU 19 -2.075 0.222 -4.155 36 1HG GLU 19 2HG GLU 19 -0.651 1.476 -6.485 37 2HG GLU 19 1HG GLU 19 -1.002 -0.234 -6.252 38 H HIS 20 H HIS 20 -0.317 4.084 -3.484 39 HA HIS 20 HA HIS 20 0.228 5.105 -6.153 40 1HB HIS 20 2HB HIS 20 -0.814 6.919 -3.964 41 2HB HIS 20 1HB HIS 20 -0.212 7.442 -5.532 42 HD1 HIS 20 1HD HIS 20 -1.715 6.761 -7.627 43 HD2 HIS 20 2HD HIS 20 -3.459 6.204 -3.895 44 HE1 HIS 20 1HE HIS 20 -4.176 6.493 -8.069 45 HE2 HIS 20 2HE HIS 20 -5.222 6.268 -5.787 46 H LYS 21 H LYS 21 2.317 5.841 -6.326 47 HA LYS 21 HA LYS 21 4.207 5.231 -4.445 48 1HB LYS 21 2HB LYS 21 4.377 7.408 -6.523 49 2HB LYS 21 1HB LYS 21 5.747 6.742 -5.644 50 1HG LYS 21 2HG LYS 21 3.964 5.318 -7.571 51 2HG LYS 21 1HG LYS 21 5.658 5.732 -7.806 52 1HD LYS 21 2HD LYS 21 6.178 4.252 -5.854 53 2HD LYS 21 1HD LYS 21 4.481 3.761 -5.862 54 1HE LYS 21 2HE LYS 21 6.458 3.405 -8.111 55 2HE LYS 21 1HE LYS 21 5.845 2.135 -7.051 56 1HZ LYS 21 1HZ LYS 21 3.630 2.519 -7.922 57 2HZ LYS 21 2HZ LYS 21 4.699 2.162 -9.183 58 3HZ LYS 21 3HZ LYS 21 4.202 3.758 -8.922 59 H SER 22 H SER 22 5.637 6.552 -3.237 60 HA SER 22 HA SER 22 4.969 9.188 -2.422 61 1HB SER 22 2HB SER 22 3.807 6.921 -0.974 62 2HB SER 22 1HB SER 22 4.717 8.013 0.067 63 HG SER 22 HG SER 22 2.725 8.885 -0.012 64 HA PRO 23 HA PRO 23 8.987 9.804 -0.603 65 1HB PRO 23 2HB PRO 23 8.251 8.763 2.053 66 2HB PRO 23 1HB PRO 23 8.901 10.339 1.602 67 1HG PRO 23 2HG PRO 23 6.157 9.599 2.080 68 2HG PRO 23 1HG PRO 23 6.820 11.203 1.728 69 1HD PRO 23 2HD PRO 23 5.171 9.823 0.033 70 2HD PRO 23 1HD PRO 23 6.342 11.032 -0.512 71 H ASP 24 H ASP 24 10.826 8.653 -0.387 72 HA ASP 24 HA ASP 24 12.254 6.899 -0.176 73 1HB ASP 24 2HB ASP 24 10.811 6.174 1.761 74 2HB ASP 24 1HB ASP 24 9.907 5.170 0.634 75 H GLY 25 H GLY 25 9.564 7.060 -2.160 76 1HA GLY 25 2HA GLY 25 9.334 6.482 -4.377 77 2HA GLY 25 1HA GLY 25 10.907 5.701 -4.276 78 H ARG 26 H ARG 26 7.706 5.264 -2.837 79 HA ARG 26 HA ARG 26 7.455 2.655 -4.048 80 1HB ARG 26 2HB ARG 26 7.006 1.558 -1.838 81 2HB ARG 26 1HB ARG 26 8.683 1.996 -2.103 82 1HG ARG 26 2HG ARG 26 7.605 4.199 -0.840 83 2HG ARG 26 1HG ARG 26 6.843 2.824 -0.042 84 1HD ARG 26 2HD ARG 26 9.755 3.477 -0.280 85 2HD ARG 26 1HD ARG 26 8.794 3.217 1.171 86 HE ARG 26 HE ARG 26 8.923 0.895 -0.491 87 1HH1 ARG 26 1HH1 ARG 26 10.589 2.719 1.968 88 2HH1 ARG 26 2HH1 ARG 26 11.514 1.366 2.526 89 1HH2 ARG 26 1HH2 ARG 26 10.144 -0.889 0.235 90 2HH2 ARG 26 2HH2 ARG 26 11.259 -0.684 1.545 91 H THR 27 H THR 27 5.231 1.722 -3.464 92 HA THR 27 HA THR 27 3.396 4.010 -3.423 93 HB THR 27 HB THR 27 3.193 2.652 -5.415 94 HG1 THR 27 1HG THR 27 1.131 3.040 -5.235 95 1HG2 THR 27 1HG2 THR 27 2.715 0.364 -3.508 96 2HG2 THR 27 2HG2 THR 27 4.031 0.530 -4.671 97 3HG2 THR 27 3HG2 THR 27 2.375 0.296 -5.238 98 H TYR 28 H TYR 28 1.833 4.246 -1.969 99 HA TYR 28 HA TYR 28 1.760 2.319 0.248 100 1HB TYR 28 2HB TYR 28 0.886 4.103 1.625 101 2HB TYR 28 1HB TYR 28 2.328 4.681 0.803 102 HD1 TYR 28 1HD TYR 28 -1.354 4.893 0.912 103 HD2 TYR 28 2HD TYR 28 2.210 6.498 -0.763 104 HE1 TYR 28 1HE TYR 28 -2.624 6.815 0.055 105 HE2 TYR 28 2HE TYR 28 0.947 8.420 -1.624 106 HH TYR 28 HH TYR 28 -2.190 9.156 -0.624 107 H TYR 29 H TYR 29 -0.251 1.803 1.217 108 HA TYR 29 HA TYR 29 -2.445 1.740 -0.728 109 1HB TYR 29 2HB TYR 29 -1.871 -0.007 1.667 110 2HB TYR 29 1HB TYR 29 -3.288 -0.150 0.641 111 HD1 TYR 29 1HD TYR 29 -0.107 -1.419 1.246 112 HD2 TYR 29 2HD TYR 29 -2.681 -0.356 -1.970 113 HE1 TYR 29 1HE TYR 29 1.155 -2.909 -0.247 114 HE2 TYR 29 2HE TYR 29 -1.426 -1.846 -3.473 115 HH TYR 29 HH TYR 29 0.793 -4.143 -2.350 116 H TYR 30 H TYR 30 -3.842 3.340 -0.381 117 HA TYR 30 HA TYR 30 -4.478 4.090 2.381 118 1HB TYR 30 2HB TYR 30 -3.786 6.005 1.180 119 2HB TYR 30 1HB TYR 30 -4.732 5.560 -0.236 120 HD1 TYR 30 1HD TYR 30 -6.601 6.851 -0.617 121 HD2 TYR 30 2HD TYR 30 -5.360 6.217 3.403 122 HE1 TYR 30 1HE TYR 30 -8.451 8.265 0.171 123 HE2 TYR 30 2HE TYR 30 -7.205 7.630 4.201 124 HH TYR 30 HH TYR 30 -9.775 8.608 2.195 125 H ASN 31 H ASN 31 -6.127 2.924 3.119 126 HA ASN 31 HA ASN 31 -8.186 1.866 1.458 127 1HB ASN 31 2HB ASN 31 -7.350 1.009 3.772 128 2HB ASN 31 1HB ASN 31 -8.410 2.242 4.444 129 1HD2 ASN 31 1HD2 ASN 31 -10.285 1.831 2.139 130 2HD2 ASN 31 2HD2 ASN 31 -11.154 0.395 2.537 131 H THR 32 H THR 32 -9.686 3.122 0.547 132 HA THR 32 HA THR 32 -10.192 5.783 1.388 133 HB THR 32 HB THR 32 -12.009 5.765 -0.294 134 HG1 THR 32 1HG THR 32 -12.858 3.835 -0.575 135 1HG2 THR 32 1HG2 THR 32 -10.585 5.416 -2.241 136 2HG2 THR 32 2HG2 THR 32 -9.441 4.501 -1.260 137 3HG2 THR 32 3HG2 THR 32 -9.682 6.221 -0.957 138 H GLU 33 H GLU 33 -11.988 2.753 1.852 139 HA GLU 33 HA GLU 33 -14.225 4.072 3.059 140 1HB GLU 33 2HB GLU 33 -14.704 2.053 1.936 141 2HB GLU 33 1HB GLU 33 -13.407 1.199 2.759 142 1HG GLU 33 2HG GLU 33 -14.617 1.078 4.767 143 2HG GLU 33 1HG GLU 33 -15.772 2.300 4.242 144 H THR 34 H THR 34 -11.312 2.538 4.209 145 HA THR 34 HA THR 34 -12.198 2.752 6.985 146 HB THR 34 HB THR 34 -9.659 1.577 5.839 147 HG1 THR 34 1HG THR 34 -10.681 -0.401 6.323 148 1HG2 THR 34 1HG2 THR 34 -9.377 0.598 8.098 149 2HG2 THR 34 2HG2 THR 34 -10.738 1.571 8.659 150 3HG2 THR 34 3HG2 THR 34 -9.263 2.357 8.094 151 H LYS 35 H LYS 35 -9.799 4.048 4.786 152 HA LYS 35 HA LYS 35 -8.754 6.071 4.750 153 1HB LYS 35 2HB LYS 35 -9.737 6.490 7.587 154 2HB LYS 35 1HB LYS 35 -8.967 7.693 6.565 155 1HG LYS 35 2HG LYS 35 -10.858 7.643 5.044 156 2HG LYS 35 1HG LYS 35 -11.625 6.388 6.021 157 1HD LYS 35 2HD LYS 35 -11.604 7.972 7.945 158 2HD LYS 35 1HD LYS 35 -11.011 9.222 6.850 159 1HE LYS 35 2HE LYS 35 -13.401 9.439 7.105 160 2HE LYS 35 1HE LYS 35 -13.027 8.920 5.462 161 1HZ LYS 35 1HZ LYS 35 -13.963 7.169 7.672 162 2HZ LYS 35 2HZ LYS 35 -13.564 6.643 6.115 163 3HZ LYS 35 3HZ LYS 35 -14.883 7.676 6.345 164 H GLN 36 H GLN 36 -7.538 3.820 5.023 165 HA GLN 36 HA GLN 36 -5.479 4.344 7.082 166 1HB GLN 36 2HB GLN 36 -6.736 2.285 7.545 167 2HB GLN 36 1HB GLN 36 -6.317 1.676 5.952 168 1HG GLN 36 2HG GLN 36 -4.930 0.693 7.702 169 2HG GLN 36 1HG GLN 36 -3.976 1.621 6.547 170 1HE2 GLN 36 1HE2 GLN 36 -3.031 3.552 7.191 171 2HE2 GLN 36 2HE2 GLN 36 -2.859 3.985 8.854 172 H SER 37 H SER 37 -3.975 5.381 5.991 173 HA SER 37 HA SER 37 -3.051 4.314 3.420 174 1HB SER 37 2HB SER 37 -3.578 6.636 3.250 175 2HB SER 37 1HB SER 37 -2.702 7.014 4.732 176 HG SER 37 HG SER 37 -1.025 7.308 3.521 177 H THR 38 H THR 38 -1.460 2.829 3.696 178 HA THR 38 HA THR 38 1.021 3.611 4.902 179 HB THR 38 HB THR 38 -0.119 3.024 6.962 180 HG1 THR 38 1HG THR 38 1.590 1.950 7.628 181 1HG2 THR 38 1HG2 THR 38 -1.865 1.586 6.055 182 2HG2 THR 38 2HG2 THR 38 -0.985 0.749 7.334 183 3HG2 THR 38 3HG2 THR 38 -0.665 0.362 5.643 184 H TRP 39 H TRP 39 2.626 1.692 4.845 185 HA TRP 39 HA TRP 39 2.057 0.200 2.381 186 1HB TRP 39 2HB TRP 39 4.715 -0.165 3.569 187 2HB TRP 39 1HB TRP 39 4.279 0.231 1.915 188 HD1 TRP 39 HD TRP 39 5.201 1.788 5.241 189 HE1 TRP 39 1HE TRP 39 6.001 4.213 4.818 190 HE3 TRP 39 3HE TRP 39 3.976 2.178 0.314 191 HZ2 TRP 39 2HZ TRP 39 6.108 6.015 2.655 192 HZ3 TRP 39 3HZ TRP 39 4.460 4.281 -0.867 193 HH2 TRP 39 HH TRP 39 5.502 6.162 0.286 194 H GLU 40 H GLU 40 0.949 -1.609 2.928 195 HA GLU 40 HA GLU 40 2.300 -3.695 4.314 196 1HB GLU 40 2HB GLU 40 1.145 -3.829 6.296 197 2HB GLU 40 1HB GLU 40 1.160 -2.082 6.080 198 1HG GLU 40 2HG GLU 40 -1.092 -2.180 5.138 199 2HG GLU 40 1HG GLU 40 -1.109 -3.927 5.367 200 H LYS 41 H LYS 41 0.964 -5.689 4.356 201 HA LYS 41 HA LYS 41 -0.336 -6.115 1.907 202 1HB LYS 41 2HB LYS 41 -1.053 -8.234 3.408 203 2HB LYS 41 1HB LYS 41 0.505 -8.099 2.620 204 1HG LYS 41 2HG LYS 41 1.576 -7.551 4.608 205 2HG LYS 41 1HG LYS 41 0.069 -7.076 5.393 206 1HD LYS 41 2HD LYS 41 0.708 -9.165 6.332 207 2HD LYS 41 1HD LYS 41 -0.642 -9.486 5.242 208 1HE LYS 41 2HE LYS 41 1.109 -11.163 4.985 209 2HE LYS 41 1HE LYS 41 0.919 -10.213 3.511 210 1HZ LYS 41 1HZ LYS 41 2.848 -8.916 4.123 211 2HZ LYS 41 2HZ LYS 41 3.251 -10.557 4.092 212 3HZ LYS 41 3HZ LYS 41 3.014 -9.774 5.572 213 HA PRO 42 HA PRO 42 -4.272 -4.600 3.576 214 1HB PRO 42 2HB PRO 42 -5.271 -4.340 0.913 215 2HB PRO 42 1HB PRO 42 -4.733 -3.061 1.998 216 1HG PRO 42 2HG PRO 42 -3.463 -3.818 -0.346 217 2HG PRO 42 1HG PRO 42 -2.724 -2.887 0.966 218 1HD PRO 42 2HD PRO 42 -2.464 -5.784 0.318 219 2HD PRO 42 1HD PRO 42 -1.270 -4.666 1.007 Start of MODEL 13 1 H SER 15 H SER 15 -8.601 -2.933 -2.987 2 HA SER 15 HA SER 15 -10.097 -1.966 -5.233 3 1HB SER 15 2HB SER 15 -11.403 -3.819 -3.236 4 2HB SER 15 1HB SER 15 -12.308 -2.761 -4.317 5 HG SER 15 HG SER 15 -11.760 -5.086 -4.944 6 H MET 16 H MET 16 -10.609 -2.471 -1.742 7 HA MET 16 HA MET 16 -11.618 0.163 -1.338 8 1HB MET 16 2HB MET 16 -10.615 -1.869 0.666 9 2HB MET 16 1HB MET 16 -11.508 -0.408 1.064 10 1HG MET 16 2HG MET 16 -13.448 -1.226 -0.112 11 2HG MET 16 1HG MET 16 -12.559 -2.652 -0.642 12 1HE MET 16 1HE MET 16 -14.040 -0.738 2.478 13 2HE MET 16 2HE MET 16 -12.333 -0.929 2.877 14 3HE MET 16 3HE MET 16 -13.555 -1.813 3.790 15 H TRP 17 H TRP 17 -8.509 -1.069 -1.724 16 HA TRP 17 HA TRP 17 -7.317 1.204 -0.284 17 1HB TRP 17 2HB TRP 17 -5.936 -1.332 -1.177 18 2HB TRP 17 1HB TRP 17 -5.249 -0.049 -0.187 19 HD1 TRP 17 HD TRP 17 -8.241 -2.525 0.075 20 HE1 TRP 17 1HE TRP 17 -8.401 -3.264 2.531 21 HE3 TRP 17 3HE TRP 17 -4.456 0.290 1.988 22 HZ2 TRP 17 2HZ TRP 17 -7.089 -2.705 4.980 23 HZ3 TRP 17 3HZ TRP 17 -3.962 0.138 4.389 24 HH2 TRP 17 HH TRP 17 -5.249 -1.331 5.859 25 H THR 18 H THR 18 -6.228 2.709 -1.365 26 HA THR 18 HA THR 18 -5.817 2.293 -4.239 27 HB THR 18 HB THR 18 -5.688 4.814 -4.327 28 HG1 THR 18 1HG THR 18 -7.088 5.443 -2.218 29 1HG2 THR 18 1HG2 THR 18 -7.703 3.625 -5.016 30 2HG2 THR 18 2HG2 THR 18 -8.123 5.132 -4.202 31 3HG2 THR 18 3HG2 THR 18 -8.271 3.596 -3.346 32 H GLU 19 H GLU 19 -3.742 1.843 -4.730 33 HA GLU 19 HA GLU 19 -1.652 2.820 -2.962 34 1HB GLU 19 2HB GLU 19 -0.268 1.100 -3.789 35 2HB GLU 19 1HB GLU 19 -1.850 0.380 -3.554 36 1HG GLU 19 2HG GLU 19 -0.708 1.293 -6.185 37 2HG GLU 19 1HG GLU 19 -0.799 -0.373 -5.619 38 H HIS 20 H HIS 20 -0.205 4.281 -3.494 39 HA HIS 20 HA HIS 20 0.356 4.917 -6.285 40 1HB HIS 20 2HB HIS 20 -0.470 7.073 -4.331 41 2HB HIS 20 1HB HIS 20 -0.041 7.285 -6.023 42 HD1 HIS 20 1HD HIS 20 -1.826 6.594 -7.789 43 HD2 HIS 20 2HD HIS 20 -3.080 6.232 -3.840 44 HE1 HIS 20 1HE HIS 20 -4.321 6.304 -7.901 45 HE2 HIS 20 2HE HIS 20 -5.068 6.191 -5.497 46 H LYS 21 H LYS 21 2.424 5.715 -6.601 47 HA LYS 21 HA LYS 21 4.438 5.177 -4.863 48 1HB LYS 21 2HB LYS 21 4.468 7.508 -6.782 49 2HB LYS 21 1HB LYS 21 5.864 6.644 -6.155 50 1HG LYS 21 2HG LYS 21 5.764 5.357 -7.944 51 2HG LYS 21 1HG LYS 21 4.300 4.663 -7.259 52 1HD LYS 21 2HD LYS 21 4.619 6.667 -9.446 53 2HD LYS 21 1HD LYS 21 3.575 5.253 -9.352 54 1HE LYS 21 2HE LYS 21 2.102 6.418 -7.806 55 2HE LYS 21 1HE LYS 21 3.154 7.831 -7.846 56 1HZ LYS 21 1HZ LYS 21 1.719 6.704 -10.188 57 2HZ LYS 21 2HZ LYS 21 2.677 8.097 -10.182 58 3HZ LYS 21 3HZ LYS 21 1.230 8.065 -9.307 59 H SER 22 H SER 22 5.789 6.418 -3.491 60 HA SER 22 HA SER 22 4.928 9.016 -2.618 61 1HB SER 22 2HB SER 22 3.991 6.637 -1.272 62 2HB SER 22 1HB SER 22 4.951 7.638 -0.181 63 HG SER 22 HG SER 22 3.393 9.269 -1.535 64 HA PRO 23 HA PRO 23 8.725 10.453 -0.937 65 1HB PRO 23 2HB PRO 23 8.136 8.975 1.588 66 2HB PRO 23 1HB PRO 23 8.713 10.628 1.359 67 1HG PRO 23 2HG PRO 23 6.035 9.805 1.720 68 2HG PRO 23 1HG PRO 23 6.594 11.420 1.248 69 1HD PRO 23 2HD PRO 23 5.072 9.717 -0.338 70 2HD PRO 23 1HD PRO 23 6.029 11.077 -0.942 71 H ASP 24 H ASP 24 8.356 7.225 0.582 72 HA ASP 24 HA ASP 24 11.137 6.690 0.317 73 1HB ASP 24 2HB ASP 24 9.477 5.755 2.048 74 2HB ASP 24 1HB ASP 24 9.052 4.581 0.810 75 H GLY 25 H GLY 25 9.637 7.221 -2.212 76 1HA GLY 25 2HA GLY 25 9.566 6.462 -4.376 77 2HA GLY 25 1HA GLY 25 11.035 5.593 -3.946 78 H ARG 26 H ARG 26 7.884 5.116 -2.511 79 HA ARG 26 HA ARG 26 7.518 2.646 -4.032 80 1HB ARG 26 2HB ARG 26 6.834 1.532 -1.783 81 2HB ARG 26 1HB ARG 26 8.529 1.615 -2.224 82 1HG ARG 26 2HG ARG 26 8.663 3.690 -0.815 83 2HG ARG 26 1HG ARG 26 7.068 3.269 -0.205 84 1HD ARG 26 2HD ARG 26 9.497 1.494 -0.081 85 2HD ARG 26 1HD ARG 26 8.881 2.466 1.254 86 HE ARG 26 HE ARG 26 6.894 0.716 0.185 87 1HH1 ARG 26 1HH1 ARG 26 9.652 0.869 2.313 88 2HH1 ARG 26 2HH1 ARG 26 9.139 -0.470 3.283 89 1HH2 ARG 26 1HH2 ARG 26 6.213 -1.048 1.461 90 2HH2 ARG 26 2HH2 ARG 26 7.187 -1.559 2.799 91 H THR 27 H THR 27 5.285 1.684 -3.505 92 HA THR 27 HA THR 27 3.460 3.976 -3.465 93 HB THR 27 HB THR 27 3.314 2.607 -5.470 94 HG1 THR 27 1HG THR 27 1.261 3.069 -3.785 95 1HG2 THR 27 1HG2 THR 27 2.537 0.277 -5.364 96 2HG2 THR 27 2HG2 THR 27 2.623 0.335 -3.603 97 3HG2 THR 27 3HG2 THR 27 4.096 0.480 -4.562 98 H TYR 28 H TYR 28 2.044 4.281 -1.893 99 HA TYR 28 HA TYR 28 1.770 2.214 0.175 100 1HB TYR 28 2HB TYR 28 1.224 3.937 1.713 101 2HB TYR 28 1HB TYR 28 2.573 4.564 0.777 102 HD1 TYR 28 1HD TYR 28 2.163 6.300 -0.971 103 HD2 TYR 28 2HD TYR 28 -0.907 4.997 1.674 104 HE1 TYR 28 1HE TYR 28 0.835 8.289 -1.537 105 HE2 TYR 28 2HE TYR 28 -2.240 6.987 1.116 106 HH TYR 28 HH TYR 28 -1.556 8.979 -1.512 107 H TYR 29 H TYR 29 -0.308 1.694 0.989 108 HA TYR 29 HA TYR 29 -2.423 2.164 -0.994 109 1HB TYR 29 2HB TYR 29 -2.770 0.100 1.104 110 2HB TYR 29 1HB TYR 29 -3.242 0.069 -0.582 111 HD1 TYR 29 1HD TYR 29 -0.471 -0.496 1.774 112 HD2 TYR 29 2HD TYR 29 -1.753 -0.770 -2.272 113 HE1 TYR 29 1HE TYR 29 1.490 -1.886 1.252 114 HE2 TYR 29 2HE TYR 29 0.203 -2.159 -2.805 115 HH TYR 29 HH TYR 29 2.154 -3.571 -0.441 116 H TYR 30 H TYR 30 -3.900 3.568 -0.491 117 HA TYR 30 HA TYR 30 -4.395 4.210 2.321 118 1HB TYR 30 2HB TYR 30 -3.828 6.200 1.259 119 2HB TYR 30 1HB TYR 30 -4.631 5.750 -0.241 120 HD1 TYR 30 1HD TYR 30 -5.522 6.400 3.340 121 HD2 TYR 30 2HD TYR 30 -6.575 6.882 -0.753 122 HE1 TYR 30 1HE TYR 30 -7.478 7.732 4.007 123 HE2 TYR 30 2HE TYR 30 -8.532 8.217 -0.099 124 HH TYR 30 HH TYR 30 -9.979 8.537 1.841 125 H ASN 31 H ASN 31 -6.004 3.035 3.107 126 HA ASN 31 HA ASN 31 -8.081 1.913 1.530 127 1HB ASN 31 2HB ASN 31 -7.135 1.160 3.855 128 2HB ASN 31 1HB ASN 31 -8.284 2.323 4.505 129 1HD2 ASN 31 1HD2 ASN 31 -10.118 1.736 2.207 130 2HD2 ASN 31 2HD2 ASN 31 -10.879 0.246 2.628 131 H THR 32 H THR 32 -9.468 3.232 0.541 132 HA THR 32 HA THR 32 -10.102 5.843 1.281 133 HB THR 32 HB THR 32 -12.011 5.660 -0.276 134 HG1 THR 32 1HG THR 32 -12.851 3.718 -0.405 135 1HG2 THR 32 1HG2 THR 32 -9.773 6.100 -1.157 136 2HG2 THR 32 2HG2 THR 32 -10.706 5.113 -2.282 137 3HG2 THR 32 3HG2 THR 32 -9.468 4.367 -1.272 138 H GLU 33 H GLU 33 -12.013 2.872 1.798 139 HA GLU 33 HA GLU 33 -14.112 4.177 3.164 140 1HB GLU 33 2HB GLU 33 -14.570 2.092 2.139 141 2HB GLU 33 1HB GLU 33 -13.234 1.313 2.974 142 1HG GLU 33 2HG GLU 33 -15.319 0.606 3.940 143 2HG GLU 33 1HG GLU 33 -14.439 1.593 5.105 144 H THR 34 H THR 34 -11.677 1.949 4.434 145 HA THR 34 HA THR 34 -12.209 2.463 7.145 146 HB THR 34 HB THR 34 -9.661 1.418 5.899 147 HG1 THR 34 1HG THR 34 -11.487 -0.248 7.192 148 1HG2 THR 34 1HG2 THR 34 -9.210 0.447 8.094 149 2HG2 THR 34 2HG2 THR 34 -10.670 1.200 8.738 150 3HG2 THR 34 3HG2 THR 34 -9.322 2.203 8.200 151 H LYS 35 H LYS 35 -9.836 3.837 4.924 152 HA LYS 35 HA LYS 35 -8.852 5.895 4.897 153 1HB LYS 35 2HB LYS 35 -9.867 6.281 7.731 154 2HB LYS 35 1HB LYS 35 -9.115 7.506 6.721 155 1HG LYS 35 2HG LYS 35 -10.994 7.382 5.165 156 2HG LYS 35 1HG LYS 35 -11.754 6.158 6.186 157 1HD LYS 35 2HD LYS 35 -11.029 8.925 7.133 158 2HD LYS 35 1HD LYS 35 -12.624 8.483 6.520 159 1HE LYS 35 2HE LYS 35 -12.869 6.837 8.291 160 2HE LYS 35 1HE LYS 35 -11.246 7.198 8.878 161 1HZ LYS 35 1HZ LYS 35 -11.970 9.447 9.387 162 2HZ LYS 35 2HZ LYS 35 -12.932 8.316 10.195 163 3HZ LYS 35 3HZ LYS 35 -13.526 9.102 8.821 164 H GLN 36 H GLN 36 -7.555 3.729 5.116 165 HA GLN 36 HA GLN 36 -5.521 4.281 7.188 166 1HB GLN 36 2HB GLN 36 -6.802 2.190 7.629 167 2HB GLN 36 1HB GLN 36 -6.236 1.564 6.089 168 1HG GLN 36 2HG GLN 36 -4.930 0.677 7.933 169 2HG GLN 36 1HG GLN 36 -3.937 1.670 6.867 170 1HE2 GLN 36 1HE2 GLN 36 -3.202 3.672 7.589 171 2HE2 GLN 36 2HE2 GLN 36 -3.201 4.098 9.264 172 H SER 37 H SER 37 -4.039 5.328 6.067 173 HA SER 37 HA SER 37 -3.119 4.220 3.514 174 1HB SER 37 2HB SER 37 -1.977 6.414 3.212 175 2HB SER 37 1HB SER 37 -3.721 6.576 3.418 176 HG SER 37 HG SER 37 -1.858 7.763 4.810 177 H THR 38 H THR 38 -1.497 2.798 3.759 178 HA THR 38 HA THR 38 0.954 3.555 5.020 179 HB THR 38 HB THR 38 -0.261 2.922 7.040 180 HG1 THR 38 1HG THR 38 1.249 0.699 7.031 181 1HG2 THR 38 1HG2 THR 38 -1.909 1.421 6.046 182 2HG2 THR 38 2HG2 THR 38 -1.051 0.620 7.362 183 3HG2 THR 38 3HG2 THR 38 -0.641 0.248 5.687 184 H TRP 39 H TRP 39 2.531 1.620 5.020 185 HA TRP 39 HA TRP 39 2.114 0.162 2.501 186 1HB TRP 39 2HB TRP 39 4.694 -0.052 3.967 187 2HB TRP 39 1HB TRP 39 4.403 0.089 2.239 188 HD1 TRP 39 HD TRP 39 4.899 2.143 5.377 189 HE1 TRP 39 1HE TRP 39 5.585 4.541 4.701 190 HE3 TRP 39 3HE TRP 39 4.186 1.762 0.361 191 HZ2 TRP 39 2HZ TRP 39 5.813 6.037 2.324 192 HZ3 TRP 39 3HZ TRP 39 4.668 3.715 -1.050 193 HH2 TRP 39 HH TRP 39 5.466 5.802 -0.087 194 H GLU 40 H GLU 40 0.980 -1.682 2.977 195 HA GLU 40 HA GLU 40 2.295 -3.752 4.418 196 1HB GLU 40 2HB GLU 40 1.075 -3.901 6.355 197 2HB GLU 40 1HB GLU 40 1.050 -2.156 6.136 198 1HG GLU 40 2HG GLU 40 -1.162 -2.325 5.102 199 2HG GLU 40 1HG GLU 40 -1.139 -4.068 5.354 200 H LYS 41 H LYS 41 1.032 -5.776 4.362 201 HA LYS 41 HA LYS 41 -0.147 -6.220 1.874 202 1HB LYS 41 2HB LYS 41 -0.982 -8.303 3.414 203 2HB LYS 41 1HB LYS 41 0.573 -8.219 2.616 204 1HG LYS 41 2HG LYS 41 1.666 -7.620 4.591 205 2HG LYS 41 1HG LYS 41 0.157 -7.167 5.385 206 1HD LYS 41 2HD LYS 41 0.975 -9.283 6.261 207 2HD LYS 41 1HD LYS 41 -0.535 -9.527 5.383 208 1HE LYS 41 2HE LYS 41 0.701 -10.318 3.442 209 2HE LYS 41 1HE LYS 41 2.227 -10.014 4.271 210 1HZ LYS 41 1HZ LYS 41 1.556 -12.357 4.342 211 2HZ LYS 41 2HZ LYS 41 0.155 -11.933 5.190 212 3HZ LYS 41 3HZ LYS 41 1.674 -11.685 5.891 213 HA PRO 42 HA PRO 42 -4.200 -4.812 3.301 214 1HB PRO 42 2HB PRO 42 -5.014 -3.887 0.857 215 2HB PRO 42 1HB PRO 42 -4.033 -2.959 1.990 216 1HG PRO 42 2HG PRO 42 -3.280 -4.063 -0.570 217 2HG PRO 42 1HG PRO 42 -2.357 -2.985 0.482 218 1HD PRO 42 2HD PRO 42 -2.144 -5.889 0.145 219 2HD PRO 42 1HD PRO 42 -1.002 -4.757 0.897 Start of MODEL 14 1 H SER 15 H SER 15 -8.811 -3.155 -2.528 2 HA SER 15 HA SER 15 -10.110 -2.147 -4.856 3 1HB SER 15 2HB SER 15 -11.686 -3.787 -2.877 4 2HB SER 15 1HB SER 15 -12.450 -2.582 -3.913 5 HG SER 15 HG SER 15 -12.110 -5.003 -4.564 6 H MET 16 H MET 16 -10.787 -2.436 -1.373 7 HA MET 16 HA MET 16 -11.560 0.265 -1.057 8 1HB MET 16 2HB MET 16 -10.580 -1.702 1.023 9 2HB MET 16 1HB MET 16 -11.423 -0.196 1.355 10 1HG MET 16 2HG MET 16 -13.421 -1.012 0.327 11 2HG MET 16 1HG MET 16 -12.593 -2.462 -0.240 12 1HE MET 16 1HE MET 16 -12.209 -0.697 3.243 13 2HE MET 16 2HE MET 16 -13.383 -1.574 4.223 14 3HE MET 16 3HE MET 16 -13.934 -0.518 2.923 15 H TRP 17 H TRP 17 -8.534 -1.203 -1.421 16 HA TRP 17 HA TRP 17 -7.162 1.094 -0.194 17 1HB TRP 17 2HB TRP 17 -5.928 -1.551 -0.974 18 2HB TRP 17 1HB TRP 17 -5.181 -0.262 -0.045 19 HD1 TRP 17 HD TRP 17 -8.191 -2.697 0.339 20 HE1 TRP 17 1HE TRP 17 -8.346 -3.317 2.834 21 HE3 TRP 17 3HE TRP 17 -4.437 0.244 2.129 22 HZ2 TRP 17 2HZ TRP 17 -7.047 -2.633 5.250 23 HZ3 TRP 17 3HZ TRP 17 -3.948 0.209 4.531 24 HH2 TRP 17 HH TRP 17 -5.224 -1.200 6.068 25 H THR 18 H THR 18 -6.262 2.540 -1.493 26 HA THR 18 HA THR 18 -5.836 1.825 -4.302 27 HB THR 18 HB THR 18 -5.728 4.307 -4.667 28 HG1 THR 18 1HG THR 18 -6.971 5.274 -2.639 29 1HG2 THR 18 1HG2 THR 18 -8.151 4.678 -4.442 30 2HG2 THR 18 2HG2 THR 18 -8.263 3.241 -3.425 31 3HG2 THR 18 3HG2 THR 18 -7.787 3.089 -5.116 32 H GLU 19 H GLU 19 -3.750 1.749 -5.084 33 HA GLU 19 HA GLU 19 -1.665 2.547 -3.203 34 1HB GLU 19 2HB GLU 19 -0.246 0.946 -4.157 35 2HB GLU 19 1HB GLU 19 -1.810 0.164 -4.032 36 1HG GLU 19 2HG GLU 19 -0.621 1.352 -6.530 37 2HG GLU 19 1HG GLU 19 -0.713 -0.363 -6.134 38 H HIS 20 H HIS 20 -0.267 4.096 -3.590 39 HA HIS 20 HA HIS 20 0.251 5.023 -6.308 40 1HB HIS 20 2HB HIS 20 -0.846 6.844 -4.152 41 2HB HIS 20 1HB HIS 20 -0.185 7.393 -5.686 42 HD1 HIS 20 1HD HIS 20 -1.639 7.038 -7.798 43 HD2 HIS 20 2HD HIS 20 -3.424 5.769 -4.267 44 HE1 HIS 20 1HE HIS 20 -4.063 6.673 -8.363 45 HE2 HIS 20 2HE HIS 20 -5.101 5.812 -6.235 46 H LYS 21 H LYS 21 2.267 6.005 -6.542 47 HA LYS 21 HA LYS 21 4.331 5.373 -4.885 48 1HB LYS 21 2HB LYS 21 4.212 7.913 -6.514 49 2HB LYS 21 1HB LYS 21 5.656 7.035 -6.027 50 1HG LYS 21 2HG LYS 21 5.531 6.125 -8.063 51 2HG LYS 21 1HG LYS 21 4.280 5.112 -7.337 52 1HD LYS 21 2HD LYS 21 2.551 6.591 -8.130 53 2HD LYS 21 1HD LYS 21 3.755 7.726 -8.743 54 1HE LYS 21 2HE LYS 21 3.344 4.897 -9.706 55 2HE LYS 21 1HE LYS 21 2.801 6.355 -10.536 56 1HZ LYS 21 1HZ LYS 21 5.107 7.045 -10.752 57 2HZ LYS 21 2HZ LYS 21 4.870 5.530 -11.466 58 3HZ LYS 21 3HZ LYS 21 5.627 5.645 -9.957 59 H SER 22 H SER 22 5.640 6.551 -3.407 60 HA SER 22 HA SER 22 4.606 8.969 -2.222 61 1HB SER 22 2HB SER 22 3.820 6.452 -1.174 62 2HB SER 22 1HB SER 22 4.944 7.174 -0.024 63 HG SER 22 HG SER 22 2.801 8.641 -1.133 64 HA PRO 23 HA PRO 23 8.414 10.537 -0.667 65 1HB PRO 23 2HB PRO 23 7.862 8.920 1.797 66 2HB PRO 23 1HB PRO 23 8.485 10.570 1.656 67 1HG PRO 23 2HG PRO 23 5.824 9.898 2.067 68 2HG PRO 23 1HG PRO 23 6.400 11.453 1.441 69 1HD PRO 23 2HD PRO 23 4.831 9.542 0.067 70 2HD PRO 23 1HD PRO 23 5.595 10.976 -0.631 71 H ASP 24 H ASP 24 8.142 7.218 0.652 72 HA ASP 24 HA ASP 24 10.934 6.754 0.423 73 1HB ASP 24 2HB ASP 24 8.637 4.845 0.873 74 2HB ASP 24 1HB ASP 24 10.335 4.398 0.991 75 H GLY 25 H GLY 25 9.493 7.470 -2.110 76 1HA GLY 25 2HA GLY 25 9.458 6.862 -4.322 77 2HA GLY 25 1HA GLY 25 10.954 6.018 -3.935 78 H ARG 26 H ARG 26 7.823 5.312 -2.552 79 HA ARG 26 HA ARG 26 7.560 2.954 -4.253 80 1HB ARG 26 2HB ARG 26 6.927 1.662 -2.065 81 2HB ARG 26 1HB ARG 26 8.599 1.796 -2.569 82 1HG ARG 26 2HG ARG 26 8.600 3.874 -1.008 83 2HG ARG 26 1HG ARG 26 7.214 3.066 -0.274 84 1HD ARG 26 2HD ARG 26 9.196 2.393 0.881 85 2HD ARG 26 1HD ARG 26 8.579 1.025 -0.037 86 HE ARG 26 HE ARG 26 10.546 2.492 -1.492 87 1HH1 ARG 26 1HH1 ARG 26 10.109 0.104 1.008 88 2HH1 ARG 26 2HH1 ARG 26 11.651 -0.640 0.747 89 1HH2 ARG 26 1HH2 ARG 26 12.577 1.518 -1.844 90 2HH2 ARG 26 2HH2 ARG 26 13.054 0.162 -0.875 91 H THR 27 H THR 27 5.392 1.827 -3.794 92 HA THR 27 HA THR 27 3.428 3.999 -3.610 93 HB THR 27 HB THR 27 3.368 2.748 -5.701 94 HG1 THR 27 1HG THR 27 1.209 2.614 -5.708 95 1HG2 THR 27 1HG2 THR 27 4.247 0.614 -5.026 96 2HG2 THR 27 2HG2 THR 27 2.628 0.363 -5.680 97 3HG2 THR 27 3HG2 THR 27 2.887 0.345 -3.935 98 H TYR 28 H TYR 28 2.056 4.131 -1.993 99 HA TYR 28 HA TYR 28 1.949 1.932 -0.062 100 1HB TYR 28 2HB TYR 28 1.350 3.533 1.586 101 2HB TYR 28 1HB TYR 28 2.678 4.237 0.677 102 HD1 TYR 28 1HD TYR 28 -0.680 4.673 1.814 103 HD2 TYR 28 2HD TYR 28 2.099 5.946 -1.146 104 HE1 TYR 28 1HE TYR 28 -2.047 6.671 1.395 105 HE2 TYR 28 2HE TYR 28 0.735 7.945 -1.573 106 HH TYR 28 HH TYR 28 -1.611 8.669 -1.297 107 H TYR 29 H TYR 29 -0.109 1.627 1.066 108 HA TYR 29 HA TYR 29 -2.320 1.702 -0.854 109 1HB TYR 29 2HB TYR 29 -1.878 -0.054 1.562 110 2HB TYR 29 1HB TYR 29 -3.257 -0.149 0.477 111 HD1 TYR 29 1HD TYR 29 -2.871 -0.824 -1.925 112 HD2 TYR 29 2HD TYR 29 0.165 -1.104 1.040 113 HE1 TYR 29 1HE TYR 29 -1.609 -2.362 -3.369 114 HE2 TYR 29 2HE TYR 29 1.436 -2.643 -0.394 115 HH TYR 29 HH TYR 29 0.738 -3.104 -3.666 116 H TYR 30 H TYR 30 -3.736 3.241 -0.526 117 HA TYR 30 HA TYR 30 -4.211 4.220 2.195 118 1HB TYR 30 2HB TYR 30 -3.618 6.044 0.851 119 2HB TYR 30 1HB TYR 30 -4.522 5.442 -0.532 120 HD1 TYR 30 1HD TYR 30 -6.674 6.245 -0.959 121 HD2 TYR 30 2HD TYR 30 -4.966 6.845 2.890 122 HE1 TYR 30 1HE TYR 30 -8.565 7.694 -0.353 123 HE2 TYR 30 2HE TYR 30 -6.853 8.295 3.508 124 HH TYR 30 HH TYR 30 -8.550 9.688 2.383 125 H ASN 31 H ASN 31 -5.859 3.225 3.142 126 HA ASN 31 HA ASN 31 -7.961 1.952 1.679 127 1HB ASN 31 2HB ASN 31 -6.977 1.421 4.072 128 2HB ASN 31 1HB ASN 31 -8.170 2.601 4.602 129 1HD2 ASN 31 1HD2 ASN 31 -9.956 1.778 2.346 130 2HD2 ASN 31 2HD2 ASN 31 -10.680 0.305 2.878 131 H THR 32 H THR 32 -9.250 3.289 0.552 132 HA THR 32 HA THR 32 -9.882 5.929 1.167 133 HB THR 32 HB THR 32 -11.723 5.723 -0.444 134 HG1 THR 32 1HG THR 32 -11.135 2.951 -0.202 135 1HG2 THR 32 1HG2 THR 32 -9.247 4.237 -1.329 136 2HG2 THR 32 2HG2 THR 32 -9.408 5.991 -1.249 137 3HG2 THR 32 3HG2 THR 32 -10.399 5.066 -2.376 138 H GLU 33 H GLU 33 -11.838 3.006 1.774 139 HA GLU 33 HA GLU 33 -14.003 4.365 2.947 140 1HB GLU 33 2HB GLU 33 -14.397 2.200 2.107 141 2HB GLU 33 1HB GLU 33 -13.060 1.522 3.021 142 1HG GLU 33 2HG GLU 33 -15.186 0.852 3.969 143 2HG GLU 33 1HG GLU 33 -14.300 1.874 5.097 144 H THR 34 H THR 34 -11.569 2.342 4.526 145 HA THR 34 HA THR 34 -12.290 3.147 7.149 146 HB THR 34 HB THR 34 -9.767 1.805 6.162 147 HG1 THR 34 1HG THR 34 -11.834 0.682 5.894 148 1HG2 THR 34 1HG2 THR 34 -9.502 1.077 8.514 149 2HG2 THR 34 2HG2 THR 34 -10.842 2.132 8.966 150 3HG2 THR 34 3HG2 THR 34 -9.353 2.824 8.320 151 H LYS 35 H LYS 35 -9.813 4.208 4.891 152 HA LYS 35 HA LYS 35 -8.698 6.192 4.733 153 1HB LYS 35 2HB LYS 35 -9.762 6.879 7.491 154 2HB LYS 35 1HB LYS 35 -8.946 7.972 6.383 155 1HG LYS 35 2HG LYS 35 -10.823 7.676 4.789 156 2HG LYS 35 1HG LYS 35 -11.654 6.714 6.013 157 1HD LYS 35 2HD LYS 35 -11.665 8.611 7.530 158 2HD LYS 35 1HD LYS 35 -10.756 9.573 6.363 159 1HE LYS 35 2HE LYS 35 -12.608 9.404 4.777 160 2HE LYS 35 1HE LYS 35 -13.514 8.429 5.932 161 1HZ LYS 35 1HZ LYS 35 -12.676 11.254 6.300 162 2HZ LYS 35 2HZ LYS 35 -13.478 10.324 7.463 163 3HZ LYS 35 3HZ LYS 35 -14.250 10.706 6.007 164 H GLN 36 H GLN 36 -7.605 3.927 5.243 165 HA GLN 36 HA GLN 36 -5.571 4.520 7.303 166 1HB GLN 36 2HB GLN 36 -7.154 2.549 7.754 167 2HB GLN 36 1HB GLN 36 -6.311 1.731 6.448 168 1HG GLN 36 2HG GLN 36 -4.256 2.644 8.019 169 2HG GLN 36 1HG GLN 36 -5.493 2.208 9.196 170 1HE2 GLN 36 1HE2 GLN 36 -3.345 1.064 6.734 171 2HE2 GLN 36 2HE2 GLN 36 -3.507 -0.620 7.080 172 H SER 37 H SER 37 -3.939 5.293 6.152 173 HA SER 37 HA SER 37 -3.128 3.911 3.703 174 1HB SER 37 2HB SER 37 -1.709 5.930 3.313 175 2HB SER 37 1HB SER 37 -3.429 6.294 3.435 176 HG SER 37 HG SER 37 -2.691 6.543 5.840 177 H THR 38 H THR 38 -1.466 2.514 3.772 178 HA THR 38 HA THR 38 0.921 3.046 5.264 179 HB THR 38 HB THR 38 -0.553 2.169 7.069 180 HG1 THR 38 1HG THR 38 1.831 1.722 6.839 181 1HG2 THR 38 1HG2 THR 38 -1.202 -0.179 7.053 182 2HG2 THR 38 2HG2 THR 38 -0.507 -0.377 5.444 183 3HG2 THR 38 3HG2 THR 38 -1.913 0.663 5.674 184 H TRP 39 H TRP 39 2.477 1.121 5.077 185 HA TRP 39 HA TRP 39 2.155 -0.042 2.393 186 1HB TRP 39 2HB TRP 39 4.649 -0.278 4.064 187 2HB TRP 39 1HB TRP 39 4.500 -0.279 2.312 188 HD1 TRP 39 HD TRP 39 4.785 2.003 5.297 189 HE1 TRP 39 1HE TRP 39 5.435 4.369 4.497 190 HE3 TRP 39 3HE TRP 39 4.303 1.278 0.294 191 HZ2 TRP 39 2HZ TRP 39 5.719 5.717 2.049 192 HZ3 TRP 39 3HZ TRP 39 4.796 3.150 -1.215 193 HH2 TRP 39 HH TRP 39 5.488 5.319 -0.360 194 H GLU 40 H GLU 40 0.980 -1.938 2.634 195 HA GLU 40 HA GLU 40 2.230 -4.142 3.931 196 1HB GLU 40 2HB GLU 40 0.943 -4.448 5.810 197 2HB GLU 40 1HB GLU 40 0.964 -2.690 5.746 198 1HG GLU 40 2HG GLU 40 -1.220 -2.690 4.676 199 2HG GLU 40 1HG GLU 40 -1.245 -4.452 4.707 200 H LYS 41 H LYS 41 0.857 -6.134 3.749 201 HA LYS 41 HA LYS 41 -0.278 -6.335 1.183 202 1HB LYS 41 2HB LYS 41 -0.999 -8.529 2.824 203 2HB LYS 41 1HB LYS 41 0.219 -8.477 1.571 204 1HG LYS 41 2HG LYS 41 1.836 -7.677 3.273 205 2HG LYS 41 1HG LYS 41 0.584 -7.896 4.498 206 1HD LYS 41 2HD LYS 41 1.940 -9.840 4.560 207 2HD LYS 41 1HD LYS 41 0.433 -10.297 3.763 208 1HE LYS 41 2HE LYS 41 1.549 -9.996 1.576 209 2HE LYS 41 1HE LYS 41 3.057 -9.655 2.423 210 1HZ LYS 41 1HZ LYS 41 1.525 -12.197 2.478 211 2HZ LYS 41 2HZ LYS 41 2.878 -11.882 3.444 212 3HZ LYS 41 3HZ LYS 41 3.035 -11.937 1.761 213 HA PRO 42 HA PRO 42 -4.284 -5.014 2.863 214 1HB PRO 42 2HB PRO 42 -5.182 -4.566 0.165 215 2HB PRO 42 1HB PRO 42 -4.789 -3.375 1.405 216 1HG PRO 42 2HG PRO 42 -3.329 -3.759 -0.889 217 2HG PRO 42 1HG PRO 42 -2.699 -3.044 0.604 218 1HD PRO 42 2HD PRO 42 -2.392 -5.829 -0.444 219 2HD PRO 42 1HD PRO 42 -1.211 -4.805 0.401 Start of MODEL 15 1 H SER 15 H SER 15 -8.694 -3.251 -2.511 2 HA SER 15 HA SER 15 -10.778 -2.988 -4.493 3 1HB SER 15 2HB SER 15 -11.522 -5.010 -3.362 4 2HB SER 15 1HB SER 15 -11.363 -4.222 -1.793 5 HG SER 15 HG SER 15 -12.935 -2.647 -2.742 6 H MET 16 H MET 16 -10.642 -2.531 -0.958 7 HA MET 16 HA MET 16 -11.588 0.187 -1.264 8 1HB MET 16 2HB MET 16 -10.808 -1.276 1.262 9 2HB MET 16 1HB MET 16 -11.713 0.227 1.161 10 1HG MET 16 2HG MET 16 -13.435 -1.111 -0.165 11 2HG MET 16 1HG MET 16 -12.593 -2.540 0.430 12 1HE MET 16 1HE MET 16 -11.708 -1.012 3.335 13 2HE MET 16 2HE MET 16 -12.041 -2.735 3.164 14 3HE MET 16 3HE MET 16 -12.909 -1.785 4.370 15 H TRP 17 H TRP 17 -8.583 -1.283 -1.306 16 HA TRP 17 HA TRP 17 -7.254 1.075 -0.165 17 1HB TRP 17 2HB TRP 17 -5.951 -1.548 -0.888 18 2HB TRP 17 1HB TRP 17 -5.264 -0.234 0.058 19 HD1 TRP 17 HD TRP 17 -8.300 -2.657 0.379 20 HE1 TRP 17 1HE TRP 17 -8.499 -3.298 2.865 21 HE3 TRP 17 3HE TRP 17 -4.502 0.187 2.240 22 HZ2 TRP 17 2HZ TRP 17 -7.207 -2.668 5.301 23 HZ3 TRP 17 3HZ TRP 17 -4.039 0.114 4.648 24 HH2 TRP 17 HH TRP 17 -5.363 -1.285 6.153 25 H THR 18 H THR 18 -6.726 2.581 -1.583 26 HA THR 18 HA THR 18 -5.974 1.799 -4.304 27 HB THR 18 HB THR 18 -6.254 4.250 -4.810 28 HG1 THR 18 1HG THR 18 -6.072 4.949 -2.589 29 1HG2 THR 18 1HG2 THR 18 -8.018 2.646 -5.336 30 2HG2 THR 18 2HG2 THR 18 -8.709 4.182 -4.816 31 3HG2 THR 18 3HG2 THR 18 -8.668 2.812 -3.706 32 H GLU 19 H GLU 19 -3.811 1.596 -4.572 33 HA GLU 19 HA GLU 19 -2.068 3.194 -2.863 34 1HB GLU 19 2HB GLU 19 -0.372 1.587 -3.203 35 2HB GLU 19 1HB GLU 19 -1.859 0.694 -2.943 36 1HG GLU 19 2HG GLU 19 -0.547 1.214 -5.600 37 2HG GLU 19 1HG GLU 19 -0.540 -0.306 -4.709 38 H HIS 20 H HIS 20 -0.367 4.366 -3.549 39 HA HIS 20 HA HIS 20 0.213 4.734 -6.369 40 1HB HIS 20 2HB HIS 20 -0.468 7.174 -4.735 41 2HB HIS 20 1HB HIS 20 -0.271 7.046 -6.476 42 HD1 HIS 20 1HD HIS 20 -2.309 6.292 -7.843 43 HD2 HIS 20 2HD HIS 20 -2.990 6.387 -3.740 44 HE1 HIS 20 1HE HIS 20 -4.798 6.071 -7.569 45 HE2 HIS 20 2HE HIS 20 -5.195 6.241 -5.087 46 H LYS 21 H LYS 21 2.218 5.998 -6.671 47 HA LYS 21 HA LYS 21 4.261 5.368 -4.984 48 1HB LYS 21 2HB LYS 21 4.102 7.852 -6.693 49 2HB LYS 21 1HB LYS 21 5.577 7.088 -6.103 50 1HG LYS 21 2HG LYS 21 5.588 5.991 -8.039 51 2HG LYS 21 1HG LYS 21 4.295 5.025 -7.320 52 1HD LYS 21 2HD LYS 21 2.769 6.948 -8.236 53 2HD LYS 21 1HD LYS 21 4.126 7.215 -9.333 54 1HE LYS 21 2HE LYS 21 2.616 5.731 -10.423 55 2HE LYS 21 1HE LYS 21 4.015 4.783 -9.915 56 1HZ LYS 21 1HZ LYS 21 1.445 4.937 -8.435 57 2HZ LYS 21 2HZ LYS 21 2.775 3.971 -8.036 58 3HZ LYS 21 3HZ LYS 21 1.903 3.665 -9.452 59 H SER 22 H SER 22 5.559 6.570 -3.518 60 HA SER 22 HA SER 22 4.678 9.002 -2.340 61 1HB SER 22 2HB SER 22 3.738 6.423 -1.222 62 2HB SER 22 1HB SER 22 4.346 7.591 -0.050 63 HG SER 22 HG SER 22 2.672 8.827 -0.411 64 HA PRO 23 HA PRO 23 8.598 9.603 -0.307 65 1HB PRO 23 2HB PRO 23 7.538 8.242 2.141 66 2HB PRO 23 1HB PRO 23 8.533 9.697 2.008 67 1HG PRO 23 2HG PRO 23 5.846 9.771 2.380 68 2HG PRO 23 1HG PRO 23 6.745 11.037 1.526 69 1HD PRO 23 2HD PRO 23 4.820 9.139 0.474 70 2HD PRO 23 1HD PRO 23 5.551 10.533 -0.332 71 H ASP 24 H ASP 24 10.509 8.540 0.054 72 HA ASP 24 HA ASP 24 12.037 6.866 0.122 73 1HB ASP 24 2HB ASP 24 10.604 5.970 1.982 74 2HB ASP 24 1HB ASP 24 9.771 4.980 0.789 75 H GLY 25 H GLY 25 9.630 7.172 -2.051 76 1HA GLY 25 2HA GLY 25 9.488 6.583 -4.267 77 2HA GLY 25 1HA GLY 25 11.046 5.793 -4.082 78 H ARG 26 H ARG 26 7.946 5.247 -2.508 79 HA ARG 26 HA ARG 26 7.723 2.642 -3.798 80 1HB ARG 26 2HB ARG 26 6.973 1.798 -1.426 81 2HB ARG 26 1HB ARG 26 8.670 1.795 -1.881 82 1HG ARG 26 2HG ARG 26 8.791 4.077 -0.749 83 2HG ARG 26 1HG ARG 26 7.227 3.670 -0.049 84 1HD ARG 26 2HD ARG 26 9.737 2.029 0.213 85 2HD ARG 26 1HD ARG 26 9.072 3.096 1.447 86 HE ARG 26 HE ARG 26 7.096 1.261 0.706 87 1HH1 ARG 26 1HH1 ARG 26 10.182 1.328 2.321 88 2HH1 ARG 26 2HH1 ARG 26 9.828 -0.032 3.332 89 1HH2 ARG 26 1HH2 ARG 26 6.620 -0.533 2.034 90 2HH2 ARG 26 2HH2 ARG 26 7.803 -1.091 3.168 91 H THR 27 H THR 27 5.502 1.665 -3.243 92 HA THR 27 HA THR 27 3.603 3.891 -3.443 93 HB THR 27 HB THR 27 3.607 2.375 -5.363 94 HG1 THR 27 1HG THR 27 1.529 3.181 -4.032 95 1HG2 THR 27 1HG2 THR 27 2.828 0.064 -5.143 96 2HG2 THR 27 2HG2 THR 27 2.755 0.245 -3.391 97 3HG2 THR 27 3HG2 THR 27 4.309 0.317 -4.220 98 H TYR 28 H TYR 28 2.172 4.275 -1.932 99 HA TYR 28 HA TYR 28 1.818 2.303 0.207 100 1HB TYR 28 2HB TYR 28 1.078 4.108 1.628 101 2HB TYR 28 1HB TYR 28 2.594 4.563 0.885 102 HD1 TYR 28 1HD TYR 28 1.199 6.616 2.169 103 HD2 TYR 28 2HD TYR 28 0.495 5.137 -1.757 104 HE1 TYR 28 1HE TYR 28 0.206 8.770 1.535 105 HE2 TYR 28 2HE TYR 28 -0.493 7.284 -2.397 106 HH TYR 28 HH TYR 28 -0.210 10.080 -0.499 107 H TYR 29 H TYR 29 -0.313 1.843 1.008 108 HA TYR 29 HA TYR 29 -2.322 2.122 -1.116 109 1HB TYR 29 2HB TYR 29 -2.331 0.198 1.214 110 2HB TYR 29 1HB TYR 29 -3.454 0.209 -0.133 111 HD1 TYR 29 1HD TYR 29 0.220 -0.046 0.516 112 HD2 TYR 29 2HD TYR 29 -3.085 -1.261 -1.872 113 HE1 TYR 29 1HE TYR 29 1.685 -1.591 -0.715 114 HE2 TYR 29 2HE TYR 29 -1.628 -2.806 -3.111 115 HH TYR 29 HH TYR 29 1.493 -3.627 -2.065 116 H TYR 30 H TYR 30 -4.033 3.339 -0.828 117 HA TYR 30 HA TYR 30 -4.487 4.510 1.822 118 1HB TYR 30 2HB TYR 30 -4.043 6.144 0.067 119 2HB TYR 30 1HB TYR 30 -5.313 5.449 -0.934 120 HD1 TYR 30 1HD TYR 30 -4.692 7.296 2.218 121 HD2 TYR 30 2HD TYR 30 -7.564 6.113 -0.686 122 HE1 TYR 30 1HE TYR 30 -6.336 8.816 3.233 123 HE2 TYR 30 2HE TYR 30 -9.214 7.631 0.317 124 HH TYR 30 HH TYR 30 -9.634 8.705 2.508 125 H ASN 31 H ASN 31 -5.948 3.305 2.900 126 HA ASN 31 HA ASN 31 -8.074 1.915 1.580 127 1HB ASN 31 2HB ASN 31 -6.945 1.315 3.839 128 2HB ASN 31 1HB ASN 31 -7.996 2.548 4.529 129 1HD2 ASN 31 1HD2 ASN 31 -10.074 1.823 2.461 130 2HD2 ASN 31 2HD2 ASN 31 -10.812 0.396 3.088 131 H THR 32 H THR 32 -9.438 3.255 0.525 132 HA THR 32 HA THR 32 -10.188 5.828 1.269 133 HB THR 32 HB THR 32 -12.144 5.519 -0.240 134 HG1 THR 32 1HG THR 32 -11.448 3.139 -1.265 135 1HG2 THR 32 1HG2 THR 32 -9.516 4.484 -1.312 136 2HG2 THR 32 2HG2 THR 32 -9.967 6.181 -1.140 137 3HG2 THR 32 3HG2 THR 32 -10.834 5.149 -2.277 138 H GLU 33 H GLU 33 -11.870 2.758 1.911 139 HA GLU 33 HA GLU 33 -14.084 3.934 3.211 140 1HB GLU 33 2HB GLU 33 -14.353 1.767 2.304 141 2HB GLU 33 1HB GLU 33 -12.941 1.160 3.158 142 1HG GLU 33 2HG GLU 33 -14.960 0.313 4.173 143 2HG GLU 33 1HG GLU 33 -14.140 1.408 5.286 144 H THR 34 H THR 34 -11.461 2.009 4.593 145 HA THR 34 HA THR 34 -12.080 2.694 7.273 146 HB THR 34 HB THR 34 -9.528 1.543 6.133 147 HG1 THR 34 1HG THR 34 -11.146 -0.103 7.591 148 1HG2 THR 34 1HG2 THR 34 -10.516 1.665 8.987 149 2HG2 THR 34 2HG2 THR 34 -9.121 2.518 8.325 150 3HG2 THR 34 3HG2 THR 34 -9.108 0.757 8.432 151 H LYS 35 H LYS 35 -9.787 3.980 4.939 152 HA LYS 35 HA LYS 35 -8.807 6.044 4.805 153 1HB LYS 35 2HB LYS 35 -9.742 6.524 7.654 154 2HB LYS 35 1HB LYS 35 -9.029 7.718 6.580 155 1HG LYS 35 2HG LYS 35 -10.955 7.512 5.082 156 2HG LYS 35 1HG LYS 35 -11.676 6.339 6.187 157 1HD LYS 35 2HD LYS 35 -11.802 8.000 7.935 158 2HD LYS 35 1HD LYS 35 -10.942 9.168 6.930 159 1HE LYS 35 2HE LYS 35 -12.788 9.148 5.327 160 2HE LYS 35 1HE LYS 35 -13.643 7.967 6.318 161 1HZ LYS 35 1HZ LYS 35 -14.448 10.227 6.680 162 2HZ LYS 35 2HZ LYS 35 -12.908 10.713 7.181 163 3HZ LYS 35 3HZ LYS 35 -13.776 9.583 8.093 164 H GLN 36 H GLN 36 -7.540 3.844 5.112 165 HA GLN 36 HA GLN 36 -5.447 4.439 7.115 166 1HB GLN 36 2HB GLN 36 -6.698 2.376 7.644 167 2HB GLN 36 1HB GLN 36 -6.251 1.722 6.077 168 1HG GLN 36 2HG GLN 36 -4.847 0.811 7.826 169 2HG GLN 36 1HG GLN 36 -3.899 1.787 6.707 170 1HE2 GLN 36 1HE2 GLN 36 -3.074 3.767 7.394 171 2HE2 GLN 36 2HE2 GLN 36 -2.962 4.181 9.068 172 H SER 37 H SER 37 -3.955 5.434 5.984 173 HA SER 37 HA SER 37 -3.096 4.321 3.414 174 1HB SER 37 2HB SER 37 -3.693 6.727 3.471 175 2HB SER 37 1HB SER 37 -2.420 6.999 4.659 176 HG SER 37 HG SER 37 -1.212 7.290 2.969 177 H THR 38 H THR 38 -1.496 2.843 3.652 178 HA THR 38 HA THR 38 0.999 3.580 4.843 179 HB THR 38 HB THR 38 -0.102 3.007 6.912 180 HG1 THR 38 1HG THR 38 1.980 2.276 6.929 181 1HG2 THR 38 1HG2 THR 38 -1.054 0.775 7.295 182 2HG2 THR 38 2HG2 THR 38 -0.777 0.372 5.600 183 3HG2 THR 38 3HG2 THR 38 -1.920 1.645 6.028 184 H TRP 39 H TRP 39 2.573 1.647 4.795 185 HA TRP 39 HA TRP 39 2.040 0.144 2.325 186 1HB TRP 39 2HB TRP 39 4.691 -0.175 3.546 187 2HB TRP 39 1HB TRP 39 4.273 0.211 1.882 188 HD1 TRP 39 HD TRP 39 4.943 1.830 5.252 189 HE1 TRP 39 1HE TRP 39 5.725 4.262 4.856 190 HE3 TRP 39 3HE TRP 39 4.191 2.076 0.234 191 HZ2 TRP 39 2HZ TRP 39 6.004 6.020 2.664 192 HZ3 TRP 39 3HZ TRP 39 4.743 4.159 -0.950 193 HH2 TRP 39 HH TRP 39 5.631 6.092 0.245 194 H GLU 40 H GLU 40 0.978 -1.709 2.833 195 HA GLU 40 HA GLU 40 2.325 -3.734 4.292 196 1HB GLU 40 2HB GLU 40 1.135 -3.851 6.256 197 2HB GLU 40 1HB GLU 40 1.114 -2.109 6.004 198 1HG GLU 40 2HG GLU 40 -1.116 -2.288 5.009 199 2HG GLU 40 1HG GLU 40 -1.097 -4.026 5.301 200 H LYS 41 H LYS 41 0.974 -5.746 4.376 201 HA LYS 41 HA LYS 41 -0.270 -6.198 1.884 202 1HB LYS 41 2HB LYS 41 -0.930 -8.349 3.362 203 2HB LYS 41 1HB LYS 41 0.633 -8.157 2.595 204 1HG LYS 41 2HG LYS 41 1.664 -7.602 4.599 205 2HG LYS 41 1HG LYS 41 0.138 -7.159 5.364 206 1HD LYS 41 2HD LYS 41 0.879 -9.248 6.292 207 2HD LYS 41 1HD LYS 41 -0.530 -9.557 5.278 208 1HE LYS 41 2HE LYS 41 1.136 -11.255 4.878 209 2HE LYS 41 1HE LYS 41 0.979 -10.237 3.448 210 1HZ LYS 41 1HZ LYS 41 2.961 -9.037 4.122 211 2HZ LYS 41 2HZ LYS 41 3.293 -10.688 3.967 212 3HZ LYS 41 3HZ LYS 41 3.109 -10.004 5.503 213 HA PRO 42 HA PRO 42 -4.235 -4.794 3.563 214 1HB PRO 42 2HB PRO 42 -5.249 -4.534 0.896 215 2HB PRO 42 1HB PRO 42 -4.738 -3.257 1.995 216 1HG PRO 42 2HG PRO 42 -3.445 -3.944 -0.350 217 2HG PRO 42 1HG PRO 42 -2.719 -3.040 0.989 218 1HD PRO 42 2HD PRO 42 -2.461 -5.931 0.291 219 2HD PRO 42 1HD PRO 42 -1.253 -4.817 0.964
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