NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
22108 | 2jm2 | 7262 | cing | 1-original | 9 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ALA 1 1HT ALA 1 37.840 47.537 -6.843 2 2H ALA 1 2HT ALA 1 37.994 49.000 -7.689 3 3H ALA 1 3HT ALA 1 38.608 47.560 -8.355 4 HA ALA 1 HA ALA 1 35.718 48.108 -7.844 5 1HB ALA 1 1HB ALA 1 35.764 48.191 -10.405 6 2HB ALA 1 2HB ALA 1 37.523 48.244 -10.287 7 3HB ALA 1 3HB ALA 1 36.551 49.541 -9.593 8 H LEU 2 H LEU 2 34.615 46.486 -9.650 9 HA LEU 2 HA LEU 2 35.908 43.817 -9.360 10 1HB LEU 2 2HB LEU 2 33.170 44.795 -8.613 11 2HB LEU 2 1HB LEU 2 33.362 43.118 -9.115 12 HG LEU 2 HG LEU 2 35.065 44.393 -6.958 13 1HD1 LEU 2 1HD1 LEU 2 32.466 42.857 -6.764 14 2HD1 LEU 2 2HD1 LEU 2 32.818 44.460 -6.121 15 3HD1 LEU 2 3HD1 LEU 2 33.574 43.038 -5.405 16 1HD2 LEU 2 1HD2 LEU 2 34.591 41.580 -7.964 17 2HD2 LEU 2 2HD2 LEU 2 35.268 41.888 -6.365 18 3HD2 LEU 2 3HD2 LEU 2 36.123 42.437 -7.805 19 H ALA 3 H ALA 3 36.309 43.128 -11.438 20 HA ALA 3 HA ALA 3 34.590 44.045 -13.652 21 1HB ALA 3 1HB ALA 3 37.085 42.322 -13.683 22 2HB ALA 3 2HB ALA 3 37.119 44.088 -13.664 23 3HB ALA 3 3HB ALA 3 36.404 43.234 -15.031 24 H ARG 4 H ARG 4 33.117 42.342 -12.055 25 HA ARG 4 HA ARG 4 32.539 40.127 -13.852 26 1HB ARG 4 2HB ARG 4 34.552 39.607 -12.174 27 2HB ARG 4 1HB ARG 4 33.223 39.286 -11.059 28 1HG ARG 4 2HG ARG 4 32.305 37.596 -12.501 29 2HG ARG 4 1HG ARG 4 33.381 38.053 -13.823 30 1HD ARG 4 2HD ARG 4 34.365 36.085 -12.851 31 2HD ARG 4 1HD ARG 4 35.323 37.443 -12.234 32 HE ARG 4 HE ARG 4 34.233 37.234 -10.101 33 1HH1 ARG 4 1HH2 ARG 4 33.010 34.988 -12.472 34 2HH1 ARG 4 2HH2 ARG 4 32.212 34.004 -11.297 35 1HH2 ARG 4 1HH1 ARG 4 33.180 35.944 -8.589 36 2HH2 ARG 4 2HH1 ARG 4 32.304 34.546 -9.106 37 H CYS 5 H CYS 5 30.367 39.624 -13.657 38 HA CYS 5 HA CYS 5 28.798 41.053 -11.601 39 1HB CYS 5 2HB CYS 5 27.811 41.193 -13.704 40 2HB CYS 5 1HB CYS 5 28.318 39.571 -14.164 41 HA PRO 6 HA PRO 6 28.817 37.230 -9.254 42 1HB PRO 6 2HB PRO 6 27.860 38.321 -6.932 43 2HB PRO 6 1HB PRO 6 29.551 38.467 -7.444 44 1HG PRO 6 2HG PRO 6 27.393 40.459 -7.476 45 2HG PRO 6 1HG PRO 6 29.143 40.678 -7.346 46 1HD PRO 6 2HD PRO 6 27.580 41.066 -9.649 47 2HD PRO 6 1HD PRO 6 29.353 40.998 -9.563 48 H GLY 7 H GLY 7 27.109 35.788 -8.576 49 1HA GLY 7 2HA GLY 7 24.853 35.137 -8.107 50 2HA GLY 7 1HA GLY 7 24.331 36.772 -8.504 51 H CYS 8 H CYS 8 25.360 37.094 -11.080 52 HA CYS 8 HA CYS 8 23.490 35.446 -12.616 53 1HB CYS 8 2HB CYS 8 24.107 36.946 -14.416 54 2HB CYS 8 1HB CYS 8 23.983 37.905 -12.943 55 H GLY 9 H GLY 9 24.627 34.802 -14.954 56 1HA GLY 9 2HA GLY 9 26.896 33.853 -15.716 57 2HA GLY 9 1HA GLY 9 26.849 32.942 -14.203 58 H GLN 10 H GLN 10 25.990 30.913 -14.365 59 HA GLN 10 HA GLN 10 23.643 30.368 -15.990 60 1HB GLN 10 2HB GLN 10 25.445 30.470 -17.685 61 2HB GLN 10 1HB GLN 10 26.342 29.232 -16.805 62 1HG GLN 10 2HG GLN 10 25.204 28.045 -18.519 63 2HG GLN 10 1HG GLN 10 24.235 27.766 -17.072 64 1HE2 GLN 10 1HE2 GLN 10 22.188 29.040 -16.867 65 2HE2 GLN 10 2HE2 GLN 10 21.466 29.705 -18.250 66 H GLY 11 H GLY 11 26.382 28.215 -15.157 67 1HA GLY 11 2HA GLY 11 24.796 26.138 -14.093 68 2HA GLY 11 1HA GLY 11 26.497 26.376 -13.711 69 H VAL 12 H VAL 12 25.849 29.118 -12.553 70 HA VAL 12 HA VAL 12 25.160 28.137 -9.850 71 HB VAL 12 HB VAL 12 25.934 30.901 -10.854 72 1HG1 VAL 12 1HG1 VAL 12 26.462 31.396 -8.576 73 2HG1 VAL 12 2HG1 VAL 12 26.336 29.702 -8.102 74 3HG1 VAL 12 3HG1 VAL 12 24.885 30.608 -8.527 75 1HG2 VAL 12 1HG2 VAL 12 27.547 28.463 -10.153 76 2HG2 VAL 12 2HG2 VAL 12 28.197 30.062 -9.791 77 3HG2 VAL 12 3HG2 VAL 12 27.796 29.631 -11.452 78 H GLN 13 H GLN 13 24.025 30.784 -11.993 79 HA GLN 13 HA GLN 13 21.727 31.422 -10.403 80 1HB GLN 13 2HB GLN 13 21.039 32.633 -12.543 81 2HB GLN 13 1HB GLN 13 22.627 33.055 -11.905 82 1HG GLN 13 2HG GLN 13 23.538 32.485 -13.887 83 2HG GLN 13 1HG GLN 13 23.002 30.826 -13.634 84 1HE2 GLN 13 1HE2 GLN 13 21.237 33.895 -14.407 85 2HE2 GLN 13 2HE2 GLN 13 20.405 33.236 -15.731 86 H ALA 14 H ALA 14 22.155 29.110 -13.063 87 HA ALA 14 HA ALA 14 19.392 28.114 -12.503 88 1HB ALA 14 1HB ALA 14 19.817 29.766 -14.564 89 2HB ALA 14 2HB ALA 14 18.714 28.398 -14.703 90 3HB ALA 14 3HB ALA 14 20.355 28.272 -15.332 91 H GLY 15 H GLY 15 21.588 26.812 -11.504 92 1HA GLY 15 2HA GLY 15 21.558 24.307 -13.065 93 2HA GLY 15 1HA GLY 15 23.144 25.037 -12.817 94 H CYS 16 H CYS 16 23.936 25.232 -10.611 95 HA CYS 16 HA CYS 16 22.672 23.225 -8.766 96 1HB CYS 16 2HB CYS 16 25.504 24.306 -8.884 97 2HB CYS 16 1HB CYS 16 24.938 22.963 -7.888 98 HA PRO 17 HA PRO 17 21.912 27.151 -6.572 99 1HB PRO 17 2HB PRO 17 19.760 26.211 -5.164 100 2HB PRO 17 1HB PRO 17 19.632 26.824 -6.822 101 1HG PRO 17 2HG PRO 17 19.707 24.016 -5.846 102 2HG PRO 17 1HG PRO 17 18.770 24.733 -7.167 103 1HD PRO 17 2HD PRO 17 21.040 23.255 -7.547 104 2HD PRO 17 1HD PRO 17 20.466 24.508 -8.674 105 H GLY 18 H GLY 18 24.088 26.092 -5.651 106 1HA GLY 18 2HA GLY 18 24.801 26.312 -3.218 107 2HA GLY 18 1HA GLY 18 23.551 25.114 -2.865 108 H GLY 19 H GLY 19 23.889 23.244 -4.829 109 1HA GLY 19 2HA GLY 19 26.555 22.500 -5.472 110 2HA GLY 19 1HA GLY 19 26.139 21.744 -3.926 111 H CYS 20 H CYS 20 26.386 20.833 -6.935 112 HA CYS 20 HA CYS 20 23.711 19.598 -7.313 113 1HB CYS 20 2HB CYS 20 26.193 20.079 -8.894 114 2HB CYS 20 1HB CYS 20 25.238 18.666 -9.346 115 H VAL 21 H VAL 21 25.421 18.707 -5.011 116 HA VAL 21 HA VAL 21 25.567 15.816 -5.753 117 HB VAL 21 HB VAL 21 27.684 17.255 -4.125 118 1HG1 VAL 21 1HG1 VAL 21 27.525 14.557 -5.497 119 2HG1 VAL 21 2HG1 VAL 21 27.652 14.868 -3.764 120 3HG1 VAL 21 3HG1 VAL 21 29.013 15.225 -4.828 121 1HG2 VAL 21 1HG2 VAL 21 27.874 18.271 -6.270 122 2HG2 VAL 21 2HG2 VAL 21 27.524 16.759 -7.105 123 3HG2 VAL 21 3HG2 VAL 21 29.067 16.973 -6.276 124 H GLU 22 H GLU 22 23.394 16.665 -4.384 125 HA GLU 22 HA GLU 22 23.878 16.529 -1.479 126 1HB GLU 22 2HB GLU 22 22.129 17.919 -2.964 127 2HB GLU 22 1HB GLU 22 21.150 16.471 -2.715 128 1HG GLU 22 2HG GLU 22 21.091 16.754 -0.388 129 2HG GLU 22 1HG GLU 22 22.535 17.766 -0.376 130 H GLU 23 H GLU 23 24.775 14.203 -2.667 131 HA GLU 23 HA GLU 23 24.597 11.861 -2.572 132 1HB GLU 23 2HB GLU 23 22.728 12.922 -0.470 133 2HB GLU 23 1HB GLU 23 22.747 11.191 -0.793 134 1HG GLU 23 2HG GLU 23 24.986 10.957 -0.142 135 2HG GLU 23 1HG GLU 23 25.335 12.670 -0.381 136 H GLU 24 H GLU 24 22.452 10.124 -2.470 137 HA GLU 24 HA GLU 24 21.305 10.382 -5.095 138 1HB GLU 24 2HB GLU 24 20.852 8.563 -2.723 139 2HB GLU 24 1HB GLU 24 19.995 8.344 -4.247 140 1HG GLU 24 2HG GLU 24 23.015 8.461 -4.018 141 2HG GLU 24 1HG GLU 24 22.100 6.955 -4.044 142 H ASP 25 H ASP 25 20.214 11.426 -1.945 143 HA ASP 25 HA ASP 25 17.736 12.503 -3.175 144 1HB ASP 25 2HB ASP 25 16.905 10.491 -2.286 145 2HB ASP 25 1HB ASP 25 17.990 10.546 -0.900 146 H GLY 26 H GLY 26 19.279 12.243 0.077 147 1HA GLY 26 2HA GLY 26 20.165 14.911 0.275 148 2HA GLY 26 1HA GLY 26 18.498 14.913 0.835 149 H GLY 27 H GLY 27 21.704 13.513 1.437 150 1HA GLY 27 2HA GLY 27 22.669 12.780 3.448 151 2HA GLY 27 1HA GLY 27 21.370 13.617 4.289 152 H SER 28 H SER 28 20.678 11.157 1.899 153 HA SER 28 HA SER 28 19.516 9.452 4.049 154 1HB SER 28 2HB SER 28 18.820 8.578 1.429 155 2HB SER 28 1HB SER 28 17.790 9.414 2.587 156 HG SER 28 HG SER 28 17.836 10.942 1.115 157 HA PRO 29 HA PRO 29 23.228 7.014 3.024 158 1HB PRO 29 2HB PRO 29 23.228 5.587 5.366 159 2HB PRO 29 1HB PRO 29 23.926 7.212 5.218 160 1HG PRO 29 2HG PRO 29 21.299 6.375 6.330 161 2HG PRO 29 1HG PRO 29 22.425 7.616 6.902 162 1HD PRO 29 2HD PRO 29 20.170 8.185 5.491 163 2HD PRO 29 1HD PRO 29 21.629 9.197 5.451 164 H ALA 30 H ALA 30 21.296 6.190 1.506 165 HA ALA 30 HA ALA 30 20.747 3.361 2.268 166 1HB ALA 30 1HB ALA 30 18.747 4.793 2.539 167 2HB ALA 30 2HB ALA 30 18.521 3.660 1.207 168 3HB ALA 30 3HB ALA 30 18.918 5.344 0.871 169 H GLU 31 H GLU 31 22.906 3.417 0.874 170 HA GLU 31 HA GLU 31 22.241 3.398 -2.021 171 1HB GLU 31 2HB GLU 31 23.976 4.986 -1.216 172 2HB GLU 31 1HB GLU 31 24.898 3.628 -0.577 173 1HG GLU 31 2HG GLU 31 24.636 2.730 -3.073 174 2HG GLU 31 1HG GLU 31 24.457 4.450 -3.420 175 H GLY 32 H GLY 32 24.684 1.745 -0.011 176 1HA GLY 32 2HA GLY 32 24.606 -0.640 -1.653 177 2HA GLY 32 1HA GLY 32 25.483 -0.467 -0.133 178 H CYS 33 H CYS 33 23.325 0.179 1.583 179 HA CYS 33 HA CYS 33 21.787 -2.394 1.515 180 1HB CYS 33 2HB CYS 33 23.580 -1.619 3.341 181 2HB CYS 33 1HB CYS 33 22.189 -0.758 3.991 182 H ALA 34 H ALA 34 20.172 -1.185 0.123 183 HA ALA 34 HA ALA 34 18.430 0.603 1.800 184 1HB ALA 34 1HB ALA 34 18.781 0.689 -1.209 185 2HB ALA 34 2HB ALA 34 19.793 1.626 -0.110 186 3HB ALA 34 3HB ALA 34 18.055 1.917 -0.174 187 H GLU 35 H GLU 35 18.445 -1.653 -0.987 188 HA GLU 35 HA GLU 35 15.525 -2.124 -0.636 189 1HB GLU 35 2HB GLU 35 15.693 -3.111 -2.841 190 2HB GLU 35 1HB GLU 35 16.612 -1.611 -2.852 191 1HG GLU 35 2HG GLU 35 18.145 -4.038 -2.088 192 2HG GLU 35 1HG GLU 35 17.609 -3.968 -3.765 193 H ALA 36 H ALA 36 15.061 -4.631 -1.272 194 HA ALA 36 HA ALA 36 16.104 -6.184 0.978 195 1HB ALA 36 1HB ALA 36 13.738 -6.184 0.018 196 2HB ALA 36 2HB ALA 36 14.449 -7.780 0.270 197 3HB ALA 36 3HB ALA 36 14.394 -7.086 -1.350 198 H GLU 37 H GLU 37 16.565 -6.120 -2.539 199 HA GLU 37 HA GLU 37 18.140 -8.569 -2.602 200 1HB GLU 37 2HB GLU 37 16.958 -6.641 -4.400 201 2HB GLU 37 1HB GLU 37 18.618 -6.981 -4.892 202 1HG GLU 37 2HG GLU 37 16.988 -8.540 -5.941 203 2HG GLU 37 1HG GLU 37 18.128 -9.398 -4.904 204 H GLY 38 H GLY 38 18.885 -5.589 -1.284 205 1HA GLY 38 2HA GLY 38 21.655 -5.477 -2.321 206 2HA GLY 38 1HA GLY 38 20.903 -4.294 -1.255 207 H CYS 39 H CYS 39 19.934 -5.993 0.758 208 HA CYS 39 HA CYS 39 22.122 -7.717 1.715 209 1HB CYS 39 2HB CYS 39 22.252 -6.093 3.802 210 2HB CYS 39 1HB CYS 39 23.160 -5.708 2.335 211 H LEU 40 H LEU 40 19.453 -8.462 1.339 212 HA LEU 40 HA LEU 40 17.680 -8.071 3.488 213 1HB LEU 40 2HB LEU 40 16.419 -9.757 2.536 214 2HB LEU 40 1HB LEU 40 17.429 -9.259 1.187 215 HG LEU 40 HG LEU 40 18.203 -11.527 3.032 216 1HD1 LEU 40 1HD1 LEU 40 17.338 -13.029 1.240 217 2HD1 LEU 40 2HD1 LEU 40 16.642 -11.623 0.433 218 3HD1 LEU 40 3HD1 LEU 40 16.059 -12.111 2.027 219 1HD2 LEU 40 1HD2 LEU 40 18.974 -11.210 0.153 220 2HD2 LEU 40 2HD2 LEU 40 19.857 -11.979 1.468 221 3HD2 LEU 40 3HD2 LEU 40 19.797 -10.230 1.352 222 H ARG 41 H ARG 41 20.279 -10.527 3.261 223 HA ARG 41 HA ARG 41 21.125 -11.999 4.909 224 1HB ARG 41 2HB ARG 41 20.864 -9.275 5.859 225 2HB ARG 41 1HB ARG 41 20.688 -10.396 7.209 226 1HG ARG 41 2HG ARG 41 22.937 -10.617 5.197 227 2HG ARG 41 1HG ARG 41 23.080 -9.661 6.669 228 1HD ARG 41 2HD ARG 41 22.311 -12.603 6.675 229 2HD ARG 41 1HD ARG 41 23.975 -12.022 6.882 230 HE ARG 41 HE ARG 41 22.231 -10.583 8.667 231 1HH1 ARG 41 1HH2 ARG 41 23.713 -13.688 8.159 232 2HH1 ARG 41 2HH2 ARG 41 23.762 -14.083 9.840 233 1HH2 ARG 41 1HH1 ARG 41 22.283 -11.113 10.861 234 2HH2 ARG 41 2HH1 ARG 41 22.951 -12.622 11.369 235 H ARG 42 H ARG 42 20.261 -12.153 7.707 236 HA ARG 42 HA ARG 42 17.765 -13.671 7.315 237 1HB ARG 42 2HB ARG 42 19.971 -14.396 8.542 238 2HB ARG 42 1HB ARG 42 19.327 -13.442 9.879 239 1HG ARG 42 2HG ARG 42 17.493 -14.854 10.186 240 2HG ARG 42 1HG ARG 42 17.558 -15.462 8.531 241 1HD ARG 42 2HD ARG 42 19.443 -16.847 8.997 242 2HD ARG 42 1HD ARG 42 19.753 -16.035 10.544 243 HE ARG 42 HE ARG 42 17.627 -18.018 10.017 244 1HH1 ARG 42 1HH2 ARG 42 18.803 -15.460 12.064 245 2HH1 ARG 42 2HH2 ARG 42 18.018 -16.071 13.474 246 1HH2 ARG 42 1HH1 ARG 42 16.599 -18.795 11.856 247 2HH2 ARG 42 2HH1 ARG 42 16.754 -17.948 13.358 248 H GLU 43 H GLU 43 19.025 -11.311 9.673 249 HA GLU 43 HA GLU 43 16.243 -10.345 10.108 250 1HB GLU 43 2HB GLU 43 18.601 -10.869 11.866 251 2HB GLU 43 1HB GLU 43 17.555 -9.517 12.303 252 1HG GLU 43 2HG GLU 43 16.024 -10.939 13.140 253 2HG GLU 43 1HG GLU 43 15.910 -11.763 11.584 254 H GLY 44 H GLY 44 15.874 -8.161 9.756 255 1HA GLY 44 2HA GLY 44 18.254 -6.499 9.030 256 2HA GLY 44 1HA GLY 44 16.659 -6.301 8.303 257 H GLN 45 HN GLN 45 14.974 -6.298 10.476 258 HA GLN 45 HA GLN 45 15.760 -3.778 11.856 259 1HB GLN 45 2HB GLN 45 13.148 -5.247 11.422 260 2HB GLN 45 1HB GLN 45 13.274 -3.767 12.370 261 1HG GLN 45 2HG GLN 45 14.194 -2.578 10.402 262 2HG GLN 45 1HG GLN 45 14.060 -4.060 9.449 263 1HE2 GLN 45 1HE2 GLN 45 11.742 -4.997 9.334 264 2HE2 GLN 45 2HE2 GLN 45 10.458 -3.890 9.286 Start of MODEL 2 1 1H ALA 1 1HT ALA 1 -7.251 41.632 32.267 2 2H ALA 1 2HT ALA 1 -7.024 43.225 32.790 3 3H ALA 1 3HT ALA 1 -5.763 42.104 32.951 4 HA ALA 1 HA ALA 1 -6.881 43.041 30.350 5 1HB ALA 1 1HB ALA 1 -4.492 43.818 32.049 6 2HB ALA 1 2HB ALA 1 -5.773 44.867 31.436 7 3HB ALA 1 3HB ALA 1 -4.577 44.190 30.329 8 H LEU 2 H LEU 2 -6.885 40.661 29.809 9 HA LEU 2 HA LEU 2 -4.151 39.740 29.087 10 1HB LEU 2 2HB LEU 2 -4.835 37.457 29.841 11 2HB LEU 2 1HB LEU 2 -4.818 38.629 31.157 12 HG LEU 2 HG LEU 2 -7.409 38.567 29.809 13 1HD1 LEU 2 1HD1 LEU 2 -8.079 36.329 30.621 14 2HD1 LEU 2 2HD1 LEU 2 -6.416 36.014 31.116 15 3HD1 LEU 2 3HD1 LEU 2 -6.805 36.212 29.407 16 1HD2 LEU 2 1HD2 LEU 2 -6.367 39.151 32.319 17 2HD2 LEU 2 2HD2 LEU 2 -7.244 37.644 32.584 18 3HD2 LEU 2 3HD2 LEU 2 -8.082 39.046 31.920 19 H ALA 3 H ALA 3 -6.679 40.861 27.637 20 HA ALA 3 HA ALA 3 -7.636 38.669 25.994 21 1HB ALA 3 1HB ALA 3 -8.910 40.409 24.927 22 2HB ALA 3 2HB ALA 3 -7.772 41.645 25.458 23 3HB ALA 3 3HB ALA 3 -8.819 40.849 26.633 24 H ARG 4 H ARG 4 -5.579 37.816 25.155 25 HA ARG 4 HA ARG 4 -4.509 39.428 22.896 26 1HB ARG 4 2HB ARG 4 -3.214 38.651 25.311 27 2HB ARG 4 1HB ARG 4 -2.521 37.672 24.020 28 1HG ARG 4 2HG ARG 4 -1.180 39.599 23.955 29 2HG ARG 4 1HG ARG 4 -2.388 39.934 22.713 30 1HD ARG 4 2HD ARG 4 -3.699 41.285 24.281 31 2HD ARG 4 1HD ARG 4 -2.572 40.895 25.595 32 HE ARG 4 HE ARG 4 -2.033 42.732 23.346 33 1HH1 ARG 4 1HH2 ARG 4 -0.737 40.753 25.897 34 2HH1 ARG 4 2HH2 ARG 4 0.770 41.593 25.959 35 1HH2 ARG 4 1HH1 ARG 4 -0.077 43.833 23.442 36 2HH2 ARG 4 2HH1 ARG 4 1.145 43.346 24.568 37 H CYS 5 H CYS 5 -2.838 37.506 21.787 38 HA CYS 5 HA CYS 5 -4.766 35.614 20.662 39 1HB CYS 5 2HB CYS 5 -2.504 36.893 19.785 40 2HB CYS 5 1HB CYS 5 -1.885 35.271 20.082 41 HA PRO 6 HA PRO 6 -3.800 32.533 23.715 42 1HB PRO 6 2HB PRO 6 -5.416 30.569 22.699 43 2HB PRO 6 1HB PRO 6 -6.026 31.947 23.638 44 1HG PRO 6 2HG PRO 6 -6.045 31.512 20.695 45 2HG PRO 6 1HG PRO 6 -7.250 32.290 21.729 46 1HD PRO 6 2HD PRO 6 -5.448 33.654 20.158 47 2HD PRO 6 1HD PRO 6 -6.223 34.318 21.617 48 H GLY 7 H GLY 7 -4.411 30.475 20.901 49 1HA GLY 7 2HA GLY 7 -1.587 29.552 21.122 50 2HA GLY 7 1HA GLY 7 -2.921 28.578 20.503 51 H CYS 8 H CYS 8 -1.606 31.833 19.741 52 HA CYS 8 HA CYS 8 -1.337 30.918 16.895 53 1HB CYS 8 2HB CYS 8 -2.842 32.470 16.175 54 2HB CYS 8 1HB CYS 8 -3.390 32.489 17.850 55 H GLY 9 H GLY 9 0.329 32.021 15.711 56 1HA GLY 9 2HA GLY 9 1.824 34.253 16.603 57 2HA GLY 9 1HA GLY 9 2.621 32.813 17.238 58 H GLN 10 H GLN 10 3.687 34.635 15.207 59 HA GLN 10 HA GLN 10 3.963 32.701 12.959 60 1HB GLN 10 2HB GLN 10 3.813 35.734 12.840 61 2HB GLN 10 1HB GLN 10 4.022 34.669 11.452 62 1HG GLN 10 2HG GLN 10 1.805 34.324 11.312 63 2HG GLN 10 1HG GLN 10 1.737 33.807 12.995 64 1HE2 GLN 10 1HE2 GLN 10 2.455 36.213 14.327 65 2HE2 GLN 10 2HE2 GLN 10 1.281 37.393 14.007 66 H GLY 11 H GLY 11 5.864 32.167 14.520 67 1HA GLY 11 2HA GLY 11 8.055 34.096 14.629 68 2HA GLY 11 1HA GLY 11 8.117 32.426 15.192 69 H VAL 12 H VAL 12 7.830 30.821 13.163 70 HA VAL 12 HA VAL 12 9.741 31.784 11.050 71 HB VAL 12 HB VAL 12 10.508 29.377 11.018 72 1HG1 VAL 12 1HG1 VAL 12 11.962 29.667 12.832 73 2HG1 VAL 12 2HG1 VAL 12 10.726 30.444 13.823 74 3HG1 VAL 12 3HG1 VAL 12 11.459 31.321 12.479 75 1HG2 VAL 12 1HG2 VAL 12 8.360 28.486 12.040 76 2HG2 VAL 12 2HG2 VAL 12 8.901 29.146 13.583 77 3HG2 VAL 12 3HG2 VAL 12 9.836 27.881 12.789 78 H GLN 13 H GLN 13 6.829 29.864 11.691 79 HA GLN 13 HA GLN 13 5.167 29.039 10.240 80 1HB GLN 13 2HB GLN 13 5.817 31.616 9.575 81 2HB GLN 13 1HB GLN 13 6.072 30.794 8.038 82 1HG GLN 13 2HG GLN 13 3.848 30.198 7.826 83 2HG GLN 13 1HG GLN 13 3.574 30.186 9.569 84 1HE2 GLN 13 1HE2 GLN 13 3.758 32.280 6.720 85 2HE2 GLN 13 2HE2 GLN 13 3.112 33.655 7.472 86 H ALA 14 H ALA 14 7.384 27.397 10.270 87 HA ALA 14 HA ALA 14 8.040 26.822 7.409 88 1HB ALA 14 1HB ALA 14 9.250 25.936 10.051 89 2HB ALA 14 2HB ALA 14 9.923 27.123 8.933 90 3HB ALA 14 3HB ALA 14 9.839 25.423 8.470 91 H GLY 15 H GLY 15 7.384 24.902 10.388 92 1HA GLY 15 2HA GLY 15 5.417 23.281 8.905 93 2HA GLY 15 1HA GLY 15 6.855 22.421 9.452 94 H CYS 16 H CYS 16 7.258 22.340 11.785 95 HA CYS 16 HA CYS 16 4.743 22.161 13.320 96 1HB CYS 16 2HB CYS 16 7.417 21.751 14.574 97 2HB CYS 16 1HB CYS 16 5.950 20.794 14.728 98 HA PRO 17 HA PRO 17 5.405 26.181 15.122 99 1HB PRO 17 2HB PRO 17 3.535 26.005 17.124 100 2HB PRO 17 1HB PRO 17 3.101 26.303 15.427 101 1HG PRO 17 2HG PRO 17 2.972 23.770 16.996 102 2HG PRO 17 1HG PRO 17 1.865 24.388 15.761 103 1HD PRO 17 2HD PRO 17 3.730 22.439 15.295 104 2HD PRO 17 1HD PRO 17 3.104 23.529 14.035 105 H GLY 18 H GLY 18 7.546 25.075 15.790 106 1HA GLY 18 2HA GLY 18 9.091 25.189 17.622 107 2HA GLY 18 1HA GLY 18 7.733 25.127 18.750 108 H GLY 19 H GLY 19 6.387 22.873 17.973 109 1HA GLY 19 2HA GLY 19 8.103 20.751 18.979 110 2HA GLY 19 1HA GLY 19 6.425 20.578 18.463 111 H CYS 20 H CYS 20 9.651 21.170 17.006 112 HA CYS 20 HA CYS 20 8.877 19.249 14.827 113 1HB CYS 20 2HB CYS 20 9.201 21.969 14.584 114 2HB CYS 20 1HB CYS 20 10.814 21.384 14.180 115 H VAL 21 H VAL 21 10.015 17.816 16.473 116 HA VAL 21 HA VAL 21 12.989 17.928 16.076 117 HB VAL 21 HB VAL 21 12.226 18.582 18.348 118 1HG1 VAL 21 1HG1 VAL 21 11.479 16.031 19.380 119 2HG1 VAL 21 2HG1 VAL 21 10.460 16.349 17.977 120 3HG1 VAL 21 3HG1 VAL 21 10.506 17.498 19.313 121 1HG2 VAL 21 1HG2 VAL 21 13.477 15.843 18.508 122 2HG2 VAL 21 2HG2 VAL 21 13.785 17.246 19.529 123 3HG2 VAL 21 3HG2 VAL 21 14.366 17.223 17.863 124 H GLU 22 H GLU 22 10.112 15.939 15.931 125 HA GLU 22 HA GLU 22 11.524 13.395 15.933 126 1HB GLU 22 2HB GLU 22 8.724 14.380 15.378 127 2HB GLU 22 1HB GLU 22 9.161 12.700 15.084 128 1HG GLU 22 2HG GLU 22 9.617 12.287 17.355 129 2HG GLU 22 1HG GLU 22 9.789 14.002 17.726 130 H GLU 23 H GLU 23 12.815 14.971 14.030 131 HA GLU 23 HA GLU 23 11.671 14.421 11.381 132 1HB GLU 23 2HB GLU 23 13.733 16.121 12.622 133 2HB GLU 23 1HB GLU 23 14.197 15.496 11.044 134 1HG GLU 23 2HG GLU 23 12.457 16.562 9.940 135 2HG GLU 23 1HG GLU 23 11.450 16.641 11.380 136 H GLU 24 H GLU 24 13.751 13.765 9.808 137 HA GLU 24 HA GLU 24 15.052 11.972 9.043 138 1HB GLU 24 2HB GLU 24 15.929 12.866 11.609 139 2HB GLU 24 1HB GLU 24 16.088 11.118 11.568 140 1HG GLU 24 2HG GLU 24 17.030 11.838 9.083 141 2HG GLU 24 1HG GLU 24 17.601 13.162 10.096 142 H ASP 25 H ASP 25 12.543 11.122 9.089 143 HA ASP 25 HA ASP 25 12.388 8.676 10.792 144 1HB ASP 25 2HB ASP 25 10.043 8.850 10.492 145 2HB ASP 25 1HB ASP 25 10.566 10.527 10.578 146 H GLY 26 H GLY 26 10.947 6.936 9.336 147 1HA GLY 26 2HA GLY 26 10.888 5.552 7.407 148 2HA GLY 26 1HA GLY 26 11.852 6.758 6.554 149 H GLY 27 H GLY 27 14.208 6.907 7.379 150 1HA GLY 27 2HA GLY 27 15.748 5.267 8.810 151 2HA GLY 27 1HA GLY 27 15.245 4.119 7.568 152 H SER 28 H SER 28 17.634 6.326 8.358 153 HA SER 28 HA SER 28 18.248 7.285 5.648 154 1HB SER 28 2HB SER 28 19.684 7.346 8.320 155 2HB SER 28 1HB SER 28 20.285 8.157 6.881 156 HG SER 28 HG SER 28 18.792 9.301 8.522 157 HA PRO 29 HA PRO 29 20.579 3.723 4.481 158 1HB PRO 29 2HB PRO 29 22.038 4.816 2.439 159 2HB PRO 29 1HB PRO 29 20.312 4.430 2.298 160 1HG PRO 29 2HG PRO 29 21.627 7.063 2.748 161 2HG PRO 29 1HG PRO 29 20.188 6.662 1.797 162 1HD PRO 29 2HD PRO 29 20.114 7.785 4.301 163 2HD PRO 29 1HD PRO 29 18.796 6.820 3.599 164 H ALA 30 H ALA 30 21.921 3.536 6.408 165 HA ALA 30 HA ALA 30 24.429 5.092 6.497 166 1HB ALA 30 1HB ALA 30 23.335 2.998 8.402 167 2HB ALA 30 2HB ALA 30 22.920 4.712 8.484 168 3HB ALA 30 3HB ALA 30 24.584 4.194 8.748 169 H GLU 31 H GLU 31 23.501 1.632 6.708 170 HA GLU 31 HA GLU 31 26.214 0.718 6.172 171 1HB GLU 31 2HB GLU 31 24.565 -0.445 7.631 172 2HB GLU 31 1HB GLU 31 23.550 -0.733 6.221 173 1HG GLU 31 2HG GLU 31 25.220 -2.144 5.208 174 2HG GLU 31 1HG GLU 31 26.411 -1.702 6.431 175 H GLY 32 H GLY 32 23.723 1.855 4.137 176 1HA GLY 32 2HA GLY 32 23.902 2.025 1.749 177 2HA GLY 32 1HA GLY 32 25.109 0.740 1.775 178 H CYS 33 H CYS 33 22.904 -0.587 3.708 179 HA CYS 33 HA CYS 33 21.771 -2.252 1.590 180 1HB CYS 33 2HB CYS 33 21.584 -2.111 4.611 181 2HB CYS 33 1HB CYS 33 20.663 -3.291 3.678 182 H ALA 34 H ALA 34 20.719 -0.063 0.734 183 HA ALA 34 HA ALA 34 18.288 0.808 2.131 184 1HB ALA 34 1HB ALA 34 19.749 2.242 0.670 185 2HB ALA 34 2HB ALA 34 18.059 2.250 0.161 186 3HB ALA 34 3HB ALA 34 19.243 1.279 -0.718 187 H GLU 35 H GLU 35 19.080 -1.256 -0.652 188 HA GLU 35 HA GLU 35 16.232 -1.904 -1.127 189 1HB GLU 35 2HB GLU 35 18.829 -2.804 -2.423 190 2HB GLU 35 1HB GLU 35 17.213 -3.163 -3.033 191 1HG GLU 35 2HG GLU 35 16.765 -0.715 -3.203 192 2HG GLU 35 1HG GLU 35 18.421 -0.401 -2.691 193 H ALA 36 H ALA 36 15.584 -4.248 -1.170 194 HA ALA 36 HA ALA 36 16.492 -5.612 1.252 195 1HB ALA 36 1HB ALA 36 14.703 -7.205 0.597 196 2HB ALA 36 2HB ALA 36 14.572 -6.398 -0.967 197 3HB ALA 36 3HB ALA 36 14.135 -5.536 0.508 198 H GLU 37 H GLU 37 16.613 -6.345 -2.261 199 HA GLU 37 HA GLU 37 18.386 -8.643 -1.693 200 1HB GLU 37 2HB GLU 37 16.365 -8.009 -3.579 201 2HB GLU 37 1HB GLU 37 17.868 -8.161 -4.496 202 1HG GLU 37 2HG GLU 37 18.198 -10.383 -3.838 203 2HG GLU 37 1HG GLU 37 17.175 -10.219 -2.411 204 H GLY 38 H GLY 38 19.906 -6.640 -0.973 205 1HA GLY 38 2HA GLY 38 21.821 -6.302 -3.208 206 2HA GLY 38 1HA GLY 38 21.217 -4.826 -2.456 207 H CYS 39 H CYS 39 21.579 -7.530 -0.317 208 HA CYS 39 HA CYS 39 24.304 -6.625 0.515 209 1HB CYS 39 2HB CYS 39 21.742 -6.570 2.123 210 2HB CYS 39 1HB CYS 39 23.320 -6.582 2.902 211 H LEU 40 H LEU 40 23.066 -9.168 -0.631 212 HA LEU 40 HA LEU 40 23.105 -11.495 -0.250 213 1HB LEU 40 2HB LEU 40 25.556 -10.327 0.016 214 2HB LEU 40 1HB LEU 40 25.424 -11.150 1.572 215 HG LEU 40 HG LEU 40 24.869 -12.536 -1.062 216 1HD1 LEU 40 1HD1 LEU 40 27.439 -12.372 0.536 217 2HD1 LEU 40 2HD1 LEU 40 27.181 -11.805 -1.115 218 3HD1 LEU 40 3HD1 LEU 40 27.152 -13.532 -0.758 219 1HD2 LEU 40 1HD2 LEU 40 24.466 -14.372 0.211 220 2HD2 LEU 40 2HD2 LEU 40 24.327 -13.252 1.567 221 3HD2 LEU 40 3HD2 LEU 40 25.860 -14.061 1.241 222 H ARG 41 H ARG 41 21.085 -10.982 1.232 223 HA ARG 41 HA ARG 41 21.273 -12.650 3.560 224 1HB ARG 41 2HB ARG 41 20.708 -10.755 5.201 225 2HB ARG 41 1HB ARG 41 22.373 -10.823 4.624 226 1HG ARG 41 2HG ARG 41 21.909 -9.077 2.973 227 2HG ARG 41 1HG ARG 41 20.209 -9.046 3.445 228 1HD ARG 41 2HD ARG 41 20.990 -7.300 4.763 229 2HD ARG 41 1HD ARG 41 21.311 -8.645 5.875 230 HE ARG 41 HE ARG 41 23.589 -8.612 4.317 231 1HH1 ARG 41 1HH2 ARG 41 21.851 -6.177 6.145 232 2HH1 ARG 41 2HH2 ARG 41 23.279 -5.246 6.470 233 1HH2 ARG 41 1HH1 ARG 41 25.438 -7.349 4.796 234 2HH2 ARG 41 2HH1 ARG 41 25.272 -5.885 5.715 235 H ARG 42 H ARG 42 19.282 -13.616 3.445 236 HA ARG 42 HA ARG 42 16.895 -11.906 3.005 237 1HB ARG 42 2HB ARG 42 18.060 -13.756 1.187 238 2HB ARG 42 1HB ARG 42 16.556 -14.477 1.760 239 1HG ARG 42 2HG ARG 42 15.454 -12.214 1.286 240 2HG ARG 42 1HG ARG 42 16.928 -11.787 0.416 241 1HD ARG 42 2HD ARG 42 16.631 -13.787 -1.049 242 2HD ARG 42 1HD ARG 42 15.113 -14.158 -0.209 243 HE ARG 42 HE ARG 42 15.569 -11.898 -2.059 244 1HH1 ARG 42 1HH2 ARG 42 13.583 -13.324 0.427 245 2HH1 ARG 42 2HH2 ARG 42 12.177 -12.430 -0.022 246 1HH2 ARG 42 1HH1 ARG 42 13.753 -10.753 -2.646 247 2HH2 ARG 42 2HH1 ARG 42 12.271 -10.954 -1.755 248 H GLU 43 H GLU 43 18.072 -15.103 4.061 249 HA GLU 43 HA GLU 43 15.684 -16.078 5.233 250 1HB GLU 43 2HB GLU 43 18.632 -16.454 5.735 251 2HB GLU 43 1HB GLU 43 17.445 -17.308 6.720 252 1HG GLU 43 2HG GLU 43 16.779 -17.483 3.896 253 2HG GLU 43 1HG GLU 43 18.404 -18.092 4.204 254 H GLY 44 H GLY 44 14.592 -15.504 7.073 255 1HA GLY 44 2HA GLY 44 16.012 -13.975 9.200 256 2HA GLY 44 1HA GLY 44 14.559 -13.266 8.496 257 H GLN 45 HN GLN 45 12.912 -15.501 8.243 258 HA GLN 45 HA GLN 45 12.685 -16.498 11.066 259 1HB GLN 45 2HB GLN 45 10.674 -15.290 9.168 260 2HB GLN 45 1HB GLN 45 10.153 -16.314 10.506 261 1HG GLN 45 2HG GLN 45 12.114 -14.290 11.321 262 2HG GLN 45 1HG GLN 45 10.634 -13.587 10.668 263 1HE2 GLN 45 1HE2 GLN 45 9.469 -12.999 12.529 264 2HE2 GLN 45 2HE2 GLN 45 9.102 -14.063 13.798 Start of MODEL 3 1 1H ALA 1 1HT ALA 1 13.573 14.908 -30.226 2 2H ALA 1 2HT ALA 1 12.236 13.883 -30.422 3 3H ALA 1 3HT ALA 1 12.231 15.083 -29.218 4 HA ALA 1 HA ALA 1 10.879 15.653 -31.247 5 1HB ALA 1 1HB ALA 1 13.290 17.341 -30.467 6 2HB ALA 1 2HB ALA 1 11.746 17.301 -29.616 7 3HB ALA 1 3HB ALA 1 11.836 17.959 -31.251 8 H LEU 2 H LEU 2 10.918 15.925 -33.495 9 HA LEU 2 HA LEU 2 11.705 15.762 -35.712 10 1HB LEU 2 2HB LEU 2 13.709 17.155 -34.118 11 2HB LEU 2 1HB LEU 2 14.455 16.286 -35.456 12 HG LEU 2 HG LEU 2 13.844 18.532 -36.193 13 1HD1 LEU 2 1HD1 LEU 2 12.926 17.891 -38.203 14 2HD1 LEU 2 2HD1 LEU 2 11.683 16.897 -37.445 15 3HD1 LEU 2 3HD1 LEU 2 13.337 16.297 -37.572 16 1HD2 LEU 2 1HD2 LEU 2 12.019 18.855 -34.511 17 2HD2 LEU 2 2HD2 LEU 2 10.996 17.783 -35.468 18 3HD2 LEU 2 3HD2 LEU 2 11.542 19.318 -36.143 19 H ALA 3 H ALA 3 11.430 13.486 -35.928 20 HA ALA 3 HA ALA 3 13.132 11.449 -34.931 21 1HB ALA 3 1HB ALA 3 12.198 10.471 -37.319 22 2HB ALA 3 2HB ALA 3 11.079 11.802 -37.028 23 3HB ALA 3 3HB ALA 3 11.255 10.520 -35.830 24 H ARG 4 H ARG 4 15.328 11.387 -35.290 25 HA ARG 4 HA ARG 4 16.361 11.285 -38.021 26 1HB ARG 4 2HB ARG 4 16.125 13.758 -36.769 27 2HB ARG 4 1HB ARG 4 17.810 13.311 -36.482 28 1HG ARG 4 2HG ARG 4 16.934 12.735 -39.226 29 2HG ARG 4 1HG ARG 4 16.833 14.449 -38.816 30 1HD ARG 4 2HD ARG 4 19.244 14.074 -37.816 31 2HD ARG 4 1HD ARG 4 19.260 12.668 -38.900 32 HE ARG 4 HE ARG 4 19.275 14.137 -40.748 33 1HH1 ARG 4 1HH2 ARG 4 18.369 15.813 -37.836 34 2HH1 ARG 4 2HH2 ARG 4 18.457 17.380 -38.562 35 1HH2 ARG 4 1HH1 ARG 4 19.388 16.198 -41.689 36 2HH2 ARG 4 2HH1 ARG 4 19.038 17.596 -40.740 37 H CYS 5 H CYS 5 17.500 11.900 -34.676 38 HA CYS 5 HA CYS 5 19.241 9.472 -34.899 39 1HB CYS 5 2HB CYS 5 20.656 11.341 -35.367 40 2HB CYS 5 1HB CYS 5 19.932 12.310 -34.085 41 HA PRO 6 HA PRO 6 16.760 9.325 -31.051 42 1HB PRO 6 2HB PRO 6 16.463 6.612 -31.067 43 2HB PRO 6 1HB PRO 6 15.406 7.705 -31.982 44 1HG PRO 6 2HG PRO 6 17.695 6.055 -32.933 45 2HG PRO 6 1HG PRO 6 16.152 6.413 -33.724 46 1HD PRO 6 2HD PRO 6 18.505 7.658 -34.353 47 2HD PRO 6 1HD PRO 6 16.902 8.390 -34.584 48 H GLY 7 H GLY 7 19.726 7.718 -32.020 49 1HA GLY 7 2HA GLY 7 20.302 6.539 -29.429 50 2HA GLY 7 1HA GLY 7 21.453 6.732 -30.749 51 H CYS 8 H CYS 8 21.244 9.564 -31.046 52 HA CYS 8 HA CYS 8 22.912 10.403 -28.764 53 1HB CYS 8 2HB CYS 8 23.328 12.349 -30.204 54 2HB CYS 8 1HB CYS 8 23.484 10.863 -31.136 55 H GLY 9 H GLY 9 22.414 12.987 -28.288 56 1HA GLY 9 2HA GLY 9 19.498 13.318 -27.801 57 2HA GLY 9 1HA GLY 9 20.591 13.390 -26.419 58 H GLN 10 H GLN 10 20.589 15.552 -25.869 59 HA GLN 10 HA GLN 10 20.531 17.670 -27.869 60 1HB GLN 10 2HB GLN 10 20.355 17.332 -24.943 61 2HB GLN 10 1HB GLN 10 21.104 18.845 -25.451 62 1HG GLN 10 2HG GLN 10 19.185 19.604 -26.509 63 2HG GLN 10 1HG GLN 10 18.579 17.975 -26.813 64 1HE2 GLN 10 1HE2 GLN 10 17.599 20.537 -25.178 65 2HE2 GLN 10 2HE2 GLN 10 17.012 19.835 -23.750 66 H GLY 11 H GLY 11 22.890 16.029 -28.225 67 1HA GLY 11 2HA GLY 11 25.125 16.530 -28.812 68 2HA GLY 11 1HA GLY 11 24.923 18.122 -28.085 69 H VAL 12 H VAL 12 24.060 17.097 -25.454 70 HA VAL 12 HA VAL 12 26.593 15.780 -24.535 71 HB VAL 12 HB VAL 12 26.410 17.372 -22.559 72 1HG1 VAL 12 1HG1 VAL 12 27.365 19.262 -23.771 73 2HG1 VAL 12 2HG1 VAL 12 26.669 18.680 -25.281 74 3HG1 VAL 12 3HG1 VAL 12 27.941 17.754 -24.486 75 1HG2 VAL 12 1HG2 VAL 12 24.500 18.892 -24.358 76 2HG2 VAL 12 2HG2 VAL 12 24.967 19.287 -22.704 77 3HG2 VAL 12 3HG2 VAL 12 23.948 17.883 -23.022 78 H GLN 13 H GLN 13 24.657 14.029 -24.838 79 HA GLN 13 HA GLN 13 23.367 13.720 -22.169 80 1HB GLN 13 2HB GLN 13 21.889 14.268 -24.156 81 2HB GLN 13 1HB GLN 13 22.348 12.706 -24.832 82 1HG GLN 13 2HG GLN 13 20.706 11.760 -23.606 83 2HG GLN 13 1HG GLN 13 21.603 12.199 -22.154 84 1HE2 GLN 13 1HE2 GLN 13 18.734 12.886 -23.984 85 2HE2 GLN 13 2HE2 GLN 13 18.212 14.201 -23.050 86 H ALA 14 H ALA 14 25.030 12.375 -21.342 87 HA ALA 14 HA ALA 14 25.069 9.616 -22.449 88 1HB ALA 14 1HB ALA 14 27.548 11.309 -22.004 89 2HB ALA 14 2HB ALA 14 26.850 10.935 -23.582 90 3HB ALA 14 3HB ALA 14 27.518 9.644 -22.583 91 H GLY 15 H GLY 15 26.097 8.093 -20.958 92 1HA GLY 15 2HA GLY 15 26.574 9.021 -18.174 93 2HA GLY 15 1HA GLY 15 25.309 7.813 -18.431 94 H CYS 16 H CYS 16 26.211 6.048 -20.133 95 HA CYS 16 HA CYS 16 28.903 5.151 -19.147 96 1HB CYS 16 2HB CYS 16 27.715 2.819 -19.718 97 2HB CYS 16 1HB CYS 16 27.475 3.603 -18.158 98 HA PRO 17 HA PRO 17 28.884 5.771 -23.741 99 1HB PRO 17 2HB PRO 17 31.446 6.737 -23.855 100 2HB PRO 17 1HB PRO 17 30.025 7.758 -23.556 101 1HG PRO 17 2HG PRO 17 31.984 6.628 -21.606 102 2HG PRO 17 1HG PRO 17 31.253 8.242 -21.664 103 1HD PRO 17 2HD PRO 17 30.380 6.328 -19.970 104 2HD PRO 17 1HD PRO 17 29.287 7.539 -20.687 105 H GLY 18 H GLY 18 31.102 4.079 -21.570 106 1HA GLY 18 2HA GLY 18 32.234 2.557 -23.858 107 2HA GLY 18 1HA GLY 18 32.812 2.480 -22.187 108 H GLY 19 H GLY 19 29.373 2.312 -22.635 109 1HA GLY 19 2HA GLY 19 28.170 0.183 -23.077 110 2HA GLY 19 1HA GLY 19 29.502 -0.646 -22.267 111 H CYS 20 H CYS 20 26.511 -0.349 -21.629 112 HA CYS 20 HA CYS 20 26.751 0.809 -18.884 113 1HB CYS 20 2HB CYS 20 24.273 0.157 -20.523 114 2HB CYS 20 1HB CYS 20 24.344 1.114 -19.043 115 H VAL 21 H VAL 21 25.407 -0.406 -17.236 116 HA VAL 21 HA VAL 21 26.094 -3.247 -17.307 117 HB VAL 21 HB VAL 21 24.438 -1.692 -15.282 118 1HG1 VAL 21 1HG1 VAL 21 25.362 -3.350 -13.705 119 2HG1 VAL 21 2HG1 VAL 21 26.224 -4.128 -15.030 120 3HG1 VAL 21 3HG1 VAL 21 24.461 -4.146 -14.997 121 1HG2 VAL 21 1HG2 VAL 21 26.343 -0.402 -15.189 122 2HG2 VAL 21 2HG2 VAL 21 27.340 -1.650 -15.937 123 3HG2 VAL 21 3HG2 VAL 21 26.935 -1.755 -14.224 124 H GLU 22 H GLU 22 24.562 -3.324 -19.381 125 HA GLU 22 HA GLU 22 21.726 -3.714 -18.632 126 1HB GLU 22 2HB GLU 22 23.177 -2.806 -20.903 127 2HB GLU 22 1HB GLU 22 22.352 -4.286 -21.380 128 1HG GLU 22 2HG GLU 22 20.399 -2.969 -19.944 129 2HG GLU 22 1HG GLU 22 21.224 -1.640 -20.763 130 H GLU 23 H GLU 23 24.565 -5.530 -19.687 131 HA GLU 23 HA GLU 23 23.019 -8.038 -19.880 132 1HB GLU 23 2HB GLU 23 25.971 -7.495 -20.322 133 2HB GLU 23 1HB GLU 23 25.063 -8.882 -20.904 134 1HG GLU 23 2HG GLU 23 23.871 -6.331 -21.753 135 2HG GLU 23 1HG GLU 23 25.523 -6.518 -22.323 136 H GLU 24 H GLU 24 22.852 -7.278 -17.320 137 HA GLU 24 HA GLU 24 23.468 -7.695 -15.085 138 1HB GLU 24 2HB GLU 24 23.823 -10.293 -16.589 139 2HB GLU 24 1HB GLU 24 23.733 -10.179 -14.838 140 1HG GLU 24 2HG GLU 24 21.575 -8.690 -16.094 141 2HG GLU 24 1HG GLU 24 21.560 -10.383 -16.584 142 H ASP 25 H ASP 25 25.532 -6.288 -15.565 143 HA ASP 25 HA ASP 25 28.078 -7.805 -15.595 144 1HB ASP 25 2HB ASP 25 27.162 -5.275 -16.431 145 2HB ASP 25 1HB ASP 25 28.219 -4.941 -15.062 146 H GLY 26 H GLY 26 25.833 -6.682 -13.252 147 1HA GLY 26 2HA GLY 26 26.016 -7.044 -10.891 148 2HA GLY 26 1HA GLY 26 27.766 -7.196 -11.074 149 H GLY 27 H GLY 27 28.822 -5.086 -11.921 150 1HA GLY 27 2HA GLY 27 29.289 -2.802 -11.607 151 2HA GLY 27 1HA GLY 27 27.560 -2.553 -11.384 152 H SER 28 H SER 28 29.007 -1.027 -9.787 153 HA SER 28 HA SER 28 29.216 -2.439 -7.145 154 1HB SER 28 2HB SER 28 31.154 -1.132 -8.376 155 2HB SER 28 1HB SER 28 30.320 0.293 -7.757 156 HG SER 28 HG SER 28 30.875 -0.235 -5.776 157 HA PRO 29 HA PRO 29 25.457 0.143 -6.736 158 1HB PRO 29 2HB PRO 29 24.273 -1.445 -4.846 159 2HB PRO 29 1HB PRO 29 24.152 -1.758 -6.589 160 1HG PRO 29 2HG PRO 29 25.898 -3.043 -4.549 161 2HG PRO 29 1HG PRO 29 25.067 -3.760 -5.940 162 1HD PRO 29 2HD PRO 29 27.732 -3.161 -5.914 163 2HD PRO 29 1HD PRO 29 26.747 -3.211 -7.393 164 H ALA 30 H ALA 30 26.099 1.950 -5.566 165 HA ALA 30 HA ALA 30 27.489 1.740 -3.014 166 1HB ALA 30 1HB ALA 30 26.267 4.103 -4.480 167 2HB ALA 30 2HB ALA 30 27.913 3.510 -4.707 168 3HB ALA 30 3HB ALA 30 27.428 4.208 -3.161 169 H GLU 31 H GLU 31 24.315 3.122 -3.977 170 HA GLU 31 HA GLU 31 23.435 3.163 -1.172 171 1HB GLU 31 2HB GLU 31 23.073 4.829 -3.254 172 2HB GLU 31 1HB GLU 31 21.641 3.818 -3.449 173 1HG GLU 31 2HG GLU 31 20.768 4.421 -1.351 174 2HG GLU 31 1HG GLU 31 22.340 4.930 -0.739 175 H GLY 32 H GLY 32 23.742 0.625 -3.038 176 1HA GLY 32 2HA GLY 32 20.992 -0.423 -3.035 177 2HA GLY 32 1HA GLY 32 22.419 -1.267 -3.638 178 H CYS 33 H CYS 33 22.155 0.254 -0.468 179 HA CYS 33 HA CYS 33 22.457 -2.459 0.778 180 1HB CYS 33 2HB CYS 33 24.153 -0.319 0.846 181 2HB CYS 33 1HB CYS 33 23.179 -0.006 2.283 182 H ALA 34 H ALA 34 19.922 -0.755 0.124 183 HA ALA 34 HA ALA 34 18.640 -1.173 2.768 184 1HB ALA 34 1HB ALA 34 17.830 1.157 2.811 185 2HB ALA 34 2HB ALA 34 18.687 1.489 1.305 186 3HB ALA 34 3HB ALA 34 19.593 1.120 2.773 187 H GLU 35 H GLU 35 18.202 -2.632 0.398 188 HA GLU 35 HA GLU 35 15.458 -1.704 -0.387 189 1HB GLU 35 2HB GLU 35 16.053 -2.742 -2.649 190 2HB GLU 35 1HB GLU 35 16.914 -1.264 -2.238 191 1HG GLU 35 2HG GLU 35 18.874 -2.537 -1.553 192 2HG GLU 35 1HG GLU 35 18.015 -4.058 -1.799 193 H ALA 36 H ALA 36 14.926 -4.057 -1.973 194 HA ALA 36 HA ALA 36 14.185 -5.909 0.164 195 1HB ALA 36 1HB ALA 36 12.663 -5.531 -1.656 196 2HB ALA 36 2HB ALA 36 13.268 -7.174 -1.862 197 3HB ALA 36 3HB ALA 36 13.910 -5.866 -2.857 198 H GLU 37 H GLU 37 16.802 -5.683 -2.159 199 HA GLU 37 HA GLU 37 17.556 -8.502 -1.985 200 1HB GLU 37 2HB GLU 37 18.005 -6.431 -3.728 201 2HB GLU 37 1HB GLU 37 19.539 -6.481 -2.853 202 1HG GLU 37 2HG GLU 37 19.991 -8.046 -4.489 203 2HG GLU 37 1HG GLU 37 19.271 -9.105 -3.278 204 H GLY 38 H GLY 38 18.487 -5.472 -0.405 205 1HA GLY 38 2HA GLY 38 19.300 -5.541 1.914 206 2HA GLY 38 1HA GLY 38 20.115 -7.061 1.529 207 H CYS 39 H CYS 39 22.135 -6.995 0.542 208 HA CYS 39 HA CYS 39 23.225 -4.500 -0.565 209 1HB CYS 39 2HB CYS 39 23.294 -4.623 2.105 210 2HB CYS 39 1HB CYS 39 24.730 -5.600 1.781 211 H LEU 40 H LEU 40 24.255 -5.364 -2.350 212 HA LEU 40 HA LEU 40 25.375 -8.076 -2.236 213 1HB LEU 40 2HB LEU 40 23.953 -6.942 -4.101 214 2HB LEU 40 1HB LEU 40 25.471 -6.175 -4.569 215 HG LEU 40 HG LEU 40 26.034 -8.930 -4.139 216 1HD1 LEU 40 1HD1 LEU 40 23.741 -8.543 -6.073 217 2HD1 LEU 40 2HD1 LEU 40 23.533 -9.181 -4.442 218 3HD1 LEU 40 3HD1 LEU 40 24.517 -10.059 -5.612 219 1HD2 LEU 40 1HD2 LEU 40 26.789 -8.833 -6.409 220 2HD2 LEU 40 2HD2 LEU 40 27.061 -7.226 -5.735 221 3HD2 LEU 40 3HD2 LEU 40 25.678 -7.515 -6.792 222 H ARG 41 H ARG 41 27.458 -8.339 -1.568 223 HA ARG 41 HA ARG 41 29.661 -6.899 -2.737 224 1HB ARG 41 2HB ARG 41 28.458 -5.366 -0.931 225 2HB ARG 41 1HB ARG 41 29.359 -6.370 0.209 226 1HG ARG 41 2HG ARG 41 31.008 -4.833 -0.146 227 2HG ARG 41 1HG ARG 41 31.321 -5.802 -1.585 228 1HD ARG 41 2HD ARG 41 29.983 -4.304 -2.967 229 2HD ARG 41 1HD ARG 41 29.443 -3.407 -1.536 230 HE ARG 41 HE ARG 41 31.587 -2.385 -1.389 231 1HH1 ARG 41 1HH2 ARG 41 31.569 -5.010 -3.669 232 2HH1 ARG 41 2HH2 ARG 41 33.122 -4.623 -4.313 233 1HH2 ARG 41 1HH1 ARG 41 33.630 -1.888 -2.233 234 2HH2 ARG 41 2HH1 ARG 41 34.293 -2.867 -3.503 235 H ARG 42 H ARG 42 30.431 -9.070 -3.040 236 HA ARG 42 HA ARG 42 32.013 -10.166 -0.903 237 1HB ARG 42 2HB ARG 42 29.722 -10.765 -0.132 238 2HB ARG 42 1HB ARG 42 29.463 -11.647 -1.633 239 1HG ARG 42 2HG ARG 42 30.577 -13.445 -0.863 240 2HG ARG 42 1HG ARG 42 31.948 -12.458 -0.357 241 1HD ARG 42 2HD ARG 42 30.841 -11.910 1.752 242 2HD ARG 42 1HD ARG 42 29.373 -12.773 1.240 243 HE ARG 42 HE ARG 42 31.317 -14.682 0.909 244 1HH1 ARG 42 1HH2 ARG 42 30.448 -12.556 3.528 245 2HH1 ARG 42 2HH2 ARG 42 31.011 -13.634 4.753 246 1HH2 ARG 42 1HH1 ARG 42 32.051 -16.095 2.527 247 2HH2 ARG 42 2HH1 ARG 42 31.927 -15.633 4.190 248 H GLU 43 H GLU 43 30.180 -11.219 -3.782 249 HA GLU 43 HA GLU 43 30.856 -12.373 -5.718 250 1HB GLU 43 2HB GLU 43 32.483 -10.271 -5.356 251 2HB GLU 43 1HB GLU 43 33.682 -11.550 -5.175 252 1HG GLU 43 2HG GLU 43 33.608 -12.090 -7.384 253 2HG GLU 43 1HG GLU 43 31.853 -11.935 -7.451 254 H GLY 44 H GLY 44 33.203 -13.758 -6.299 255 1HA GLY 44 2HA GLY 44 33.395 -15.764 -4.081 256 2HA GLY 44 1HA GLY 44 33.305 -16.240 -5.779 257 H GLN 45 HN GLN 45 35.122 -13.406 -4.816 258 HA GLN 45 HA GLN 45 37.714 -14.808 -4.769 259 1HB GLN 45 2HB GLN 45 36.499 -13.705 -7.174 260 2HB GLN 45 1HB GLN 45 38.014 -12.880 -6.819 261 1HG GLN 45 2HG GLN 45 39.133 -15.100 -6.611 262 2HG GLN 45 1HG GLN 45 37.624 -15.876 -7.092 263 1HE2 GLN 45 1HE2 GLN 45 40.240 -13.763 -8.230 264 2HE2 GLN 45 2HE2 GLN 45 39.892 -13.931 -9.881 Start of MODEL 4 1 1H ALA 1 1HT ALA 1 64.572 7.252 11.640 2 2H ALA 1 2HT ALA 1 66.155 6.903 11.140 3 3H ALA 1 3HT ALA 1 65.476 8.430 10.834 4 HA ALA 1 HA ALA 1 65.818 7.431 13.605 5 1HB ALA 1 1HB ALA 1 67.961 7.324 12.301 6 2HB ALA 1 2HB ALA 1 68.010 8.516 13.598 7 3HB ALA 1 3HB ALA 1 67.781 9.039 11.928 8 H LEU 2 H LEU 2 65.158 9.023 15.060 9 HA LEU 2 HA LEU 2 64.119 11.005 15.821 10 1HB LEU 2 2HB LEU 2 66.494 11.594 14.713 11 2HB LEU 2 1HB LEU 2 65.462 12.504 13.609 12 HG LEU 2 HG LEU 2 64.485 13.001 16.224 13 1HD1 LEU 2 1HD1 LEU 2 66.760 12.180 16.957 14 2HD1 LEU 2 2HD1 LEU 2 66.396 13.842 17.417 15 3HD1 LEU 2 3HD1 LEU 2 67.464 13.522 16.051 16 1HD2 LEU 2 1HD2 LEU 2 65.094 15.305 15.697 17 2HD2 LEU 2 2HD2 LEU 2 64.463 14.523 14.249 18 3HD2 LEU 2 3HD2 LEU 2 66.201 14.755 14.440 19 H ALA 3 H ALA 3 62.511 9.499 14.036 20 HA ALA 3 HA ALA 3 61.029 11.680 12.676 21 1HB ALA 3 1HB ALA 3 62.437 9.457 11.521 22 2HB ALA 3 2HB ALA 3 61.534 10.720 10.688 23 3HB ALA 3 3HB ALA 3 60.714 9.249 11.212 24 H ARG 4 H ARG 4 59.055 11.777 13.639 25 HA ARG 4 HA ARG 4 57.402 9.401 13.881 26 1HB ARG 4 2HB ARG 4 57.146 9.724 16.409 27 2HB ARG 4 1HB ARG 4 58.693 9.067 15.883 28 1HG ARG 4 2HG ARG 4 59.844 10.865 16.627 29 2HG ARG 4 1HG ARG 4 58.684 12.003 15.945 30 1HD ARG 4 2HD ARG 4 58.808 12.152 18.448 31 2HD ARG 4 1HD ARG 4 57.194 11.652 17.908 32 HE ARG 4 HE ARG 4 57.640 9.447 18.686 33 1HH1 ARG 4 1HH2 ARG 4 60.505 11.432 18.725 34 2HH1 ARG 4 2HH2 ARG 4 61.392 10.345 19.735 35 1HH2 ARG 4 1HH1 ARG 4 58.772 8.040 19.972 36 2HH2 ARG 4 2HH1 ARG 4 60.392 8.403 20.460 37 H CYS 5 H CYS 5 55.220 10.003 13.898 38 HA CYS 5 HA CYS 5 54.534 12.829 14.547 39 1HB CYS 5 2HB CYS 5 54.877 13.154 12.274 40 2HB CYS 5 1HB CYS 5 54.530 11.473 11.883 41 HA PRO 6 HA PRO 6 51.224 10.318 16.217 42 1HB PRO 6 2HB PRO 6 50.052 12.316 17.675 43 2HB PRO 6 1HB PRO 6 51.500 11.440 18.209 44 1HG PRO 6 2HG PRO 6 51.254 14.143 17.011 45 2HG PRO 6 1HG PRO 6 52.377 13.554 18.245 46 1HD PRO 6 2HD PRO 6 53.018 13.931 15.592 47 2HD PRO 6 1HD PRO 6 53.888 12.845 16.699 48 H GLY 7 H GLY 7 50.473 13.670 15.133 49 1HA GLY 7 2HA GLY 7 47.776 12.909 14.316 50 2HA GLY 7 1HA GLY 7 48.534 14.478 14.041 51 H CYS 8 H CYS 8 49.160 11.099 12.988 52 HA CYS 8 HA CYS 8 49.565 12.184 10.218 53 1HB CYS 8 2HB CYS 8 50.952 10.240 11.948 54 2HB CYS 8 1HB CYS 8 50.723 9.697 10.285 55 H GLY 9 H GLY 9 47.233 10.599 11.976 56 1HA GLY 9 2HA GLY 9 46.598 8.479 10.063 57 2HA GLY 9 1HA GLY 9 45.606 8.966 11.440 58 H GLN 10 H GLN 10 46.774 10.563 8.443 59 HA GLN 10 HA GLN 10 44.187 10.860 7.258 60 1HB GLN 10 2HB GLN 10 43.980 12.290 9.350 61 2HB GLN 10 1HB GLN 10 45.225 13.342 8.680 62 1HG GLN 10 2HG GLN 10 43.504 13.143 6.562 63 2HG GLN 10 1HG GLN 10 42.387 13.041 7.922 64 1HE2 GLN 10 1HE2 GLN 10 41.542 15.222 7.533 65 2HE2 GLN 10 2HE2 GLN 10 42.488 16.594 7.873 66 H GLY 11 H GLY 11 46.976 13.070 7.707 67 1HA GLY 11 2HA GLY 11 47.177 13.466 4.801 68 2HA GLY 11 1HA GLY 11 48.155 14.267 6.032 69 H VAL 12 H VAL 12 47.628 10.929 4.841 70 HA VAL 12 HA VAL 12 50.564 10.658 4.509 71 HB VAL 12 HB VAL 12 50.109 9.981 6.816 72 1HG1 VAL 12 1HG1 VAL 12 48.255 7.828 5.788 73 2HG1 VAL 12 2HG1 VAL 12 47.645 9.405 6.286 74 3HG1 VAL 12 3HG1 VAL 12 48.482 8.378 7.448 75 1HG2 VAL 12 1HG2 VAL 12 51.252 7.951 6.767 76 2HG2 VAL 12 2HG2 VAL 12 51.602 8.577 5.155 77 3HG2 VAL 12 3HG2 VAL 12 50.347 7.356 5.374 78 H GLN 13 H GLN 13 47.414 8.961 4.236 79 HA GLN 13 HA GLN 13 47.720 8.420 1.434 80 1HB GLN 13 2HB GLN 13 49.442 6.896 2.652 81 2HB GLN 13 1HB GLN 13 48.039 5.977 3.189 82 1HG GLN 13 2HG GLN 13 47.461 5.339 1.010 83 2HG GLN 13 1HG GLN 13 48.379 6.651 0.276 84 1HE2 GLN 13 1HE2 GLN 13 50.046 5.653 -0.903 85 2HE2 GLN 13 2HE2 GLN 13 51.062 4.438 -0.290 86 H ALA 14 H ALA 14 46.419 6.825 4.366 87 HA ALA 14 HA ALA 14 43.705 6.823 3.078 88 1HB ALA 14 1HB ALA 14 44.683 4.994 5.279 89 2HB ALA 14 2HB ALA 14 44.981 4.635 3.578 90 3HB ALA 14 3HB ALA 14 43.327 4.747 4.177 91 H GLY 15 H GLY 15 42.000 6.542 5.056 92 1HA GLY 15 2HA GLY 15 42.344 8.965 6.689 93 2HA GLY 15 1HA GLY 15 40.884 7.983 6.590 94 H CYS 16 H CYS 16 42.224 5.461 7.201 95 HA CYS 16 HA CYS 16 42.796 5.930 10.108 96 1HB CYS 16 2HB CYS 16 42.120 3.210 9.644 97 2HB CYS 16 1HB CYS 16 41.130 4.436 10.443 98 HA PRO 17 HA PRO 17 46.802 4.316 9.085 99 1HB PRO 17 2HB PRO 17 47.778 4.134 11.632 100 2HB PRO 17 1HB PRO 17 47.634 5.673 10.759 101 1HG PRO 17 2HG PRO 17 45.891 4.523 12.871 102 2HG PRO 17 1HG PRO 17 46.343 6.207 12.574 103 1HD PRO 17 2HD PRO 17 43.924 5.100 11.879 104 2HD PRO 17 1HD PRO 17 44.634 6.533 11.101 105 H GLY 18 H GLY 18 45.055 2.309 8.735 106 1HA GLY 18 2HA GLY 18 45.334 -0.080 8.681 107 2HA GLY 18 1HA GLY 18 46.341 0.034 10.130 108 H GLY 19 H GLY 19 43.062 -0.190 8.939 109 1HA GLY 19 2HA GLY 19 41.436 -1.460 10.276 110 2HA GLY 19 1HA GLY 19 42.197 -0.802 11.729 111 H CYS 20 H CYS 20 39.584 -0.457 9.649 112 HA CYS 20 HA CYS 20 39.094 2.359 10.584 113 1HB CYS 20 2HB CYS 20 38.059 1.007 8.081 114 2HB CYS 20 1HB CYS 20 37.925 2.716 8.498 115 H VAL 21 H VAL 21 37.936 -0.886 10.643 116 HA VAL 21 HA VAL 21 35.100 -0.245 10.996 117 HB VAL 21 HB VAL 21 34.932 -2.669 11.385 118 1HG1 VAL 21 1HG1 VAL 21 35.756 -1.472 9.071 119 2HG1 VAL 21 2HG1 VAL 21 35.354 -3.184 9.205 120 3HG1 VAL 21 3HG1 VAL 21 37.034 -2.664 9.310 121 1HG2 VAL 21 1HG2 VAL 21 37.623 -2.312 12.317 122 2HG2 VAL 21 2HG2 VAL 21 37.636 -3.475 10.992 123 3HG2 VAL 21 3HG2 VAL 21 36.618 -3.762 12.402 124 H GLU 22 H GLU 22 37.332 0.762 13.002 125 HA GLU 22 HA GLU 22 36.593 -0.495 15.507 126 1HB GLU 22 2HB GLU 22 38.176 1.980 14.741 127 2HB GLU 22 1HB GLU 22 38.058 1.366 16.388 128 1HG GLU 22 2HG GLU 22 38.858 -0.574 14.258 129 2HG GLU 22 1HG GLU 22 40.050 0.625 14.758 130 H GLU 23 H GLU 23 35.327 2.161 13.600 131 HA GLU 23 HA GLU 23 33.418 2.773 15.788 132 1HB GLU 23 2HB GLU 23 35.420 4.528 14.478 133 2HB GLU 23 1HB GLU 23 33.817 5.228 14.686 134 1HG GLU 23 2HG GLU 23 34.685 3.800 17.071 135 2HG GLU 23 1HG GLU 23 35.799 5.098 16.641 136 H GLU 24 H GLU 24 32.624 1.133 13.830 137 HA GLU 24 HA GLU 24 31.063 0.792 12.106 138 1HB GLU 24 2HB GLU 24 30.043 2.445 13.963 139 2HB GLU 24 1HB GLU 24 29.989 3.545 12.588 140 1HG GLU 24 2HG GLU 24 27.963 2.535 12.280 141 2HG GLU 24 1HG GLU 24 28.954 1.355 11.424 142 H ASP 25 H ASP 25 33.640 2.151 11.307 143 HA ASP 25 HA ASP 25 32.673 3.848 9.038 144 1HB ASP 25 2HB ASP 25 34.332 4.793 10.638 145 2HB ASP 25 1HB ASP 25 35.428 3.465 10.267 146 H GLY 26 H GLY 26 32.414 2.686 7.198 147 1HA GLY 26 2HA GLY 26 33.064 1.352 5.355 148 2HA GLY 26 1HA GLY 26 34.594 1.058 6.174 149 H GLY 27 H GLY 27 34.055 -0.228 8.404 150 1HA GLY 27 2HA GLY 27 33.473 -2.875 7.650 151 2HA GLY 27 1HA GLY 27 33.452 -2.306 9.318 152 H SER 28 H SER 28 31.351 -0.648 9.498 153 HA SER 28 HA SER 28 29.026 -2.364 8.687 154 1HB SER 28 2HB SER 28 29.035 -0.383 10.952 155 2HB SER 28 1HB SER 28 28.070 -1.840 10.766 156 HG SER 28 HG SER 28 30.008 -1.810 12.267 157 HA PRO 29 HA PRO 29 28.400 1.766 6.665 158 1HB PRO 29 2HB PRO 29 27.948 0.844 4.130 159 2HB PRO 29 1HB PRO 29 29.573 1.183 4.750 160 1HG PRO 29 2HG PRO 29 28.218 -1.411 4.327 161 2HG PRO 29 1HG PRO 29 29.938 -1.003 4.247 162 1HD PRO 29 2HD PRO 29 28.650 -2.283 6.369 163 2HD PRO 29 1HD PRO 29 30.262 -1.541 6.413 164 H ALA 30 H ALA 30 26.326 2.348 7.293 165 HA ALA 30 HA ALA 30 24.069 0.522 7.136 166 1HB ALA 30 1HB ALA 30 22.868 2.467 8.085 167 2HB ALA 30 2HB ALA 30 24.252 3.493 7.714 168 3HB ALA 30 3HB ALA 30 24.402 2.214 8.920 169 H GLU 31 H GLU 31 25.382 3.095 5.131 170 HA GLU 31 HA GLU 31 23.000 3.442 3.497 171 1HB GLU 31 2HB GLU 31 25.551 4.665 3.935 172 2HB GLU 31 1HB GLU 31 25.433 4.294 2.219 173 1HG GLU 31 2HG GLU 31 23.642 5.722 1.894 174 2HG GLU 31 1HG GLU 31 23.064 5.546 3.551 175 H GLY 32 H GLY 32 25.079 0.849 3.727 176 1HA GLY 32 2HA GLY 32 25.169 0.298 0.811 177 2HA GLY 32 1HA GLY 32 26.067 -0.583 2.049 178 H CYS 33 H CYS 33 22.608 0.202 2.227 179 HA CYS 33 HA CYS 33 21.796 -2.502 1.426 180 1HB CYS 33 2HB CYS 33 22.759 -2.350 3.922 181 2HB CYS 33 1HB CYS 33 21.116 -1.787 4.249 182 H ALA 34 H ALA 34 20.792 -0.519 0.091 183 HA ALA 34 HA ALA 34 18.512 0.824 1.363 184 1HB ALA 34 1HB ALA 34 18.260 1.856 -0.768 185 2HB ALA 34 2HB ALA 34 19.062 0.519 -1.599 186 3HB ALA 34 3HB ALA 34 19.995 1.617 -0.582 187 H GLU 35 H GLU 35 18.830 -1.658 -1.206 188 HA GLU 35 HA GLU 35 15.982 -2.393 -0.983 189 1HB GLU 35 2HB GLU 35 18.375 -3.259 -2.630 190 2HB GLU 35 1HB GLU 35 16.822 -4.089 -2.742 191 1HG GLU 35 2HG GLU 35 15.770 -2.301 -3.745 192 2HG GLU 35 1HG GLU 35 16.799 -1.104 -2.957 193 H ALA 36 H ALA 36 15.509 -4.829 -0.703 194 HA ALA 36 HA ALA 36 16.773 -5.766 1.772 195 1HB ALA 36 1HB ALA 36 14.353 -5.984 1.223 196 2HB ALA 36 2HB ALA 36 15.087 -7.554 1.544 197 3HB ALA 36 3HB ALA 36 14.765 -7.055 -0.118 198 H GLU 37 H GLU 37 16.690 -6.855 -1.633 199 HA GLU 37 HA GLU 37 18.543 -9.049 -1.086 200 1HB GLU 37 2HB GLU 37 18.295 -9.459 -3.492 201 2HB GLU 37 1HB GLU 37 16.711 -9.124 -2.794 202 1HG GLU 37 2HG GLU 37 17.301 -6.631 -3.460 203 2HG GLU 37 1HG GLU 37 18.391 -7.416 -4.598 204 H GLY 38 H GLY 38 18.752 -5.720 -2.227 205 1HA GLY 38 2HA GLY 38 21.442 -5.947 -3.295 206 2HA GLY 38 1HA GLY 38 20.591 -4.443 -2.949 207 H CYS 39 H CYS 39 22.163 -7.137 -1.282 208 HA CYS 39 HA CYS 39 23.660 -5.283 0.429 209 1HB CYS 39 2HB CYS 39 21.147 -5.866 1.255 210 2HB CYS 39 1HB CYS 39 22.011 -7.229 1.972 211 H LEU 40 H LEU 40 22.596 -8.693 0.079 212 HA LEU 40 HA LEU 40 23.803 -10.708 0.165 213 1HB LEU 40 2HB LEU 40 25.896 -8.733 -0.817 214 2HB LEU 40 1HB LEU 40 26.093 -10.486 -0.877 215 HG LEU 40 HG LEU 40 23.628 -9.248 -2.059 216 1HD1 LEU 40 1HD1 LEU 40 24.791 -8.140 -3.624 217 2HD1 LEU 40 2HD1 LEU 40 25.518 -9.666 -4.131 218 3HD1 LEU 40 3HD1 LEU 40 26.313 -8.671 -2.910 219 1HD2 LEU 40 1HD2 LEU 40 23.317 -11.358 -2.792 220 2HD2 LEU 40 2HD2 LEU 40 24.715 -11.844 -1.834 221 3HD2 LEU 40 3HD2 LEU 40 24.920 -11.389 -3.526 222 H ARG 41 H ARG 41 26.960 -10.027 0.759 223 HA ARG 41 HA ARG 41 28.343 -10.258 2.644 224 1HB ARG 41 2HB ARG 41 26.167 -8.328 3.277 225 2HB ARG 41 1HB ARG 41 27.085 -8.919 4.658 226 1HG ARG 41 2HG ARG 41 28.769 -7.518 4.132 227 2HG ARG 41 1HG ARG 41 28.950 -8.334 2.580 228 1HD ARG 41 2HD ARG 41 28.519 -5.964 2.161 229 2HD ARG 41 1HD ARG 41 27.075 -6.881 1.687 230 HE ARG 41 HE ARG 41 26.956 -6.129 4.486 231 1HH1 ARG 41 1HH2 ARG 41 26.528 -4.936 1.246 232 2HH1 ARG 41 2HH2 ARG 41 25.401 -3.708 1.714 233 1HH2 ARG 41 1HH1 ARG 41 25.477 -4.534 5.084 234 2HH2 ARG 41 2HH1 ARG 41 24.811 -3.485 3.880 235 H ARG 42 H ARG 42 26.783 -12.538 2.202 236 HA ARG 42 HA ARG 42 26.562 -13.611 4.915 237 1HB ARG 42 2HB ARG 42 24.363 -12.356 4.047 238 2HB ARG 42 1HB ARG 42 24.106 -13.900 3.226 239 1HG ARG 42 2HG ARG 42 24.878 -14.645 5.797 240 2HG ARG 42 1HG ARG 42 23.839 -13.242 6.060 241 1HD ARG 42 2HD ARG 42 22.434 -15.242 6.039 242 2HD ARG 42 1HD ARG 42 22.120 -14.339 4.545 243 HE ARG 42 HE ARG 42 24.275 -16.041 3.945 244 1HH1 ARG 42 1HH2 ARG 42 20.961 -16.330 4.987 245 2HH1 ARG 42 2HH2 ARG 42 20.747 -17.893 4.275 246 1HH2 ARG 42 1HH1 ARG 42 23.983 -18.063 3.041 247 2HH2 ARG 42 2HH1 ARG 42 22.461 -18.878 3.171 248 H GLU 43 H GLU 43 28.244 -14.285 2.670 249 HA GLU 43 HA GLU 43 28.948 -16.100 1.349 250 1HB GLU 43 2HB GLU 43 27.392 -17.301 3.642 251 2HB GLU 43 1HB GLU 43 28.277 -18.306 2.495 252 1HG GLU 43 2HG GLU 43 30.374 -17.319 3.087 253 2HG GLU 43 1HG GLU 43 29.588 -15.988 3.933 254 H GLY 44 H GLY 44 27.515 -15.326 -0.454 255 1HA GLY 44 2HA GLY 44 25.265 -17.237 -0.953 256 2HA GLY 44 1HA GLY 44 25.212 -15.548 -1.472 257 H GLN 45 HN GLN 45 27.032 -18.570 -1.902 258 HA GLN 45 HA GLN 45 28.249 -17.540 -4.419 259 1HB GLN 45 2HB GLN 45 28.614 -19.859 -2.562 260 2HB GLN 45 1HB GLN 45 29.239 -19.999 -4.206 261 1HG GLN 45 2HG GLN 45 30.899 -18.471 -3.836 262 2HG GLN 45 1HG GLN 45 29.862 -17.442 -2.847 263 1HE2 GLN 45 1HE2 GLN 45 30.585 -20.921 -2.309 264 2HE2 GLN 45 2HE2 GLN 45 31.338 -20.678 -0.802 Start of MODEL 5 1 1H ALA 1 1HT ALA 1 -1.461 39.572 10.401 2 2H ALA 1 2HT ALA 1 -2.454 39.193 9.076 3 3H ALA 1 3HT ALA 1 -1.905 40.782 9.300 4 HA ALA 1 HA ALA 1 0.349 40.162 8.813 5 1HB ALA 1 1HB ALA 1 0.189 38.000 10.000 6 2HB ALA 1 2HB ALA 1 0.818 37.752 8.371 7 3HB ALA 1 3HB ALA 1 -0.867 37.373 8.734 8 H LEU 2 H LEU 2 0.988 38.931 6.522 9 HA LEU 2 HA LEU 2 -0.765 40.169 4.536 10 1HB LEU 2 2HB LEU 2 1.963 39.474 4.825 11 2HB LEU 2 1HB LEU 2 1.363 38.511 3.475 12 HG LEU 2 HG LEU 2 0.305 40.690 2.605 13 1HD1 LEU 2 1HD1 LEU 2 1.369 42.763 3.391 14 2HD1 LEU 2 2HD1 LEU 2 2.302 41.849 4.574 15 3HD1 LEU 2 3HD1 LEU 2 0.548 41.955 4.725 16 1HD2 LEU 2 1HD2 LEU 2 2.413 39.564 1.738 17 2HD2 LEU 2 2HD2 LEU 2 3.330 40.666 2.766 18 3HD2 LEU 2 3HD2 LEU 2 2.331 41.304 1.462 19 H ALA 3 H ALA 3 -0.512 38.351 2.398 20 HA ALA 3 HA ALA 3 -2.658 36.505 2.960 21 1HB ALA 3 1HB ALA 3 -1.939 37.756 0.779 22 2HB ALA 3 2HB ALA 3 -2.586 36.122 0.637 23 3HB ALA 3 3HB ALA 3 -0.845 36.394 0.556 24 H ARG 4 H ARG 4 -1.472 35.354 4.787 25 HA ARG 4 HA ARG 4 0.716 33.549 4.052 26 1HB ARG 4 2HB ARG 4 -0.903 34.205 6.509 27 2HB ARG 4 1HB ARG 4 0.155 32.797 6.507 28 1HG ARG 4 2HG ARG 4 1.178 35.496 5.633 29 2HG ARG 4 1HG ARG 4 1.135 35.055 7.339 30 1HD ARG 4 2HD ARG 4 2.302 32.979 5.574 31 2HD ARG 4 1HD ARG 4 3.236 34.483 5.672 32 HE ARG 4 HE ARG 4 2.358 33.730 8.307 33 1HH1 ARG 4 1HH2 ARG 4 4.559 32.792 5.787 34 2HH1 ARG 4 2HH2 ARG 4 5.733 32.146 6.877 35 1HH2 ARG 4 1HH1 ARG 4 3.905 32.878 9.736 36 2HH2 ARG 4 2HH1 ARG 4 5.363 32.192 9.111 37 H CYS 5 H CYS 5 -0.180 31.241 5.584 38 HA CYS 5 HA CYS 5 -2.329 30.231 3.748 39 1HB CYS 5 2HB CYS 5 -0.341 29.076 3.301 40 2HB CYS 5 1HB CYS 5 0.132 29.023 4.998 41 HA PRO 6 HA PRO 6 -4.171 30.168 7.959 42 1HB PRO 6 2HB PRO 6 -6.659 30.958 7.147 43 2HB PRO 6 1HB PRO 6 -5.358 32.108 7.507 44 1HG PRO 6 2HG PRO 6 -6.361 31.147 4.879 45 2HG PRO 6 1HG PRO 6 -5.780 32.752 5.349 46 1HD PRO 6 2HD PRO 6 -4.286 30.929 3.934 47 2HD PRO 6 1HD PRO 6 -3.607 32.228 4.940 48 H GLY 7 H GLY 7 -3.792 27.763 7.427 49 1HA GLY 7 2HA GLY 7 -4.759 25.607 7.475 50 2HA GLY 7 1HA GLY 7 -6.347 26.369 7.416 51 H CYS 8 H CYS 8 -3.720 26.769 5.062 52 HA CYS 8 HA CYS 8 -5.589 25.942 2.909 53 1HB CYS 8 2HB CYS 8 -4.124 27.146 1.491 54 2HB CYS 8 1HB CYS 8 -4.043 28.045 3.003 55 H GLY 9 H GLY 9 -3.618 24.964 1.059 56 1HA GLY 9 2HA GLY 9 -3.386 22.211 1.999 57 2HA GLY 9 1HA GLY 9 -2.850 22.819 0.431 58 H GLN 10 H GLN 10 -0.698 23.580 0.219 59 HA GLN 10 HA GLN 10 1.063 23.956 2.481 60 1HB GLN 10 2HB GLN 10 2.441 21.904 2.046 61 2HB GLN 10 1HB GLN 10 0.810 21.515 2.587 62 1HG GLN 10 2HG GLN 10 0.442 21.615 -0.121 63 2HG GLN 10 1HG GLN 10 2.099 21.028 -0.035 64 1HE2 GLN 10 1HE2 GLN 10 2.012 19.409 2.279 65 2HE2 GLN 10 2HE2 GLN 10 0.914 18.138 2.031 66 H GLY 11 H GLY 11 1.432 25.890 1.151 67 1HA GLY 11 2HA GLY 11 2.490 25.651 -1.550 68 2HA GLY 11 1HA GLY 11 2.438 27.128 -0.588 69 H VAL 12 H VAL 12 4.114 23.958 -0.386 70 HA VAL 12 HA VAL 12 6.720 25.386 -0.209 71 HB VAL 12 HB VAL 12 5.740 25.157 2.082 72 1HG1 VAL 12 1HG1 VAL 12 4.479 23.031 1.529 73 2HG1 VAL 12 2HG1 VAL 12 5.345 23.004 3.064 74 3HG1 VAL 12 3HG1 VAL 12 6.013 22.170 1.664 75 1HG2 VAL 12 1HG2 VAL 12 7.692 23.889 3.081 76 2HG2 VAL 12 2HG2 VAL 12 8.138 25.165 1.947 77 3HG2 VAL 12 3HG2 VAL 12 8.175 23.477 1.438 78 H GLN 13 H GLN 13 5.957 23.998 -2.433 79 HA GLN 13 HA GLN 13 6.368 21.196 -2.519 80 1HB GLN 13 2HB GLN 13 5.482 22.850 -4.278 81 2HB GLN 13 1HB GLN 13 7.174 23.169 -4.660 82 1HG GLN 13 2HG GLN 13 7.121 20.419 -4.649 83 2HG GLN 13 1HG GLN 13 5.526 20.809 -5.292 84 1HE2 GLN 13 1HE2 GLN 13 5.460 21.285 -7.507 85 2HE2 GLN 13 2HE2 GLN 13 6.817 21.715 -8.437 86 H ALA 14 H ALA 14 8.749 23.761 -3.304 87 HA ALA 14 HA ALA 14 10.958 21.815 -3.284 88 1HB ALA 14 1HB ALA 14 10.931 24.849 -3.496 89 2HB ALA 14 2HB ALA 14 10.777 23.741 -4.861 90 3HB ALA 14 3HB ALA 14 12.273 23.787 -3.930 91 H GLY 15 H GLY 15 10.219 21.370 -0.857 92 1HA GLY 15 2HA GLY 15 10.989 23.327 1.142 93 2HA GLY 15 1HA GLY 15 10.631 21.626 1.449 94 H CYS 16 H CYS 16 12.400 20.103 0.523 95 HA CYS 16 HA CYS 16 15.106 21.303 1.004 96 1HB CYS 16 2HB CYS 16 15.518 18.898 2.002 97 2HB CYS 16 1HB CYS 16 14.715 20.134 2.986 98 HA PRO 17 HA PRO 17 14.918 18.997 -3.026 99 1HB PRO 17 2HB PRO 17 16.234 20.920 -4.483 100 2HB PRO 17 1HB PRO 17 14.473 20.908 -4.246 101 1HG PRO 17 2HG PRO 17 16.564 22.495 -2.837 102 2HG PRO 17 1HG PRO 17 14.956 22.995 -3.386 103 1HD PRO 17 2HD PRO 17 15.503 22.381 -0.804 104 2HD PRO 17 1HD PRO 17 13.907 22.110 -1.542 105 H GLY 18 H GLY 18 16.552 17.569 -3.408 106 1HA GLY 18 2HA GLY 18 18.874 17.026 -3.878 107 2HA GLY 18 1HA GLY 18 19.362 18.410 -2.900 108 H GLY 19 H GLY 19 17.324 17.520 -0.760 109 1HA GLY 19 2HA GLY 19 17.735 14.972 0.222 110 2HA GLY 19 1HA GLY 19 19.172 15.848 0.739 111 H CYS 20 H CYS 20 16.627 14.795 2.148 112 HA CYS 20 HA CYS 20 15.893 17.352 3.534 113 1HB CYS 20 2HB CYS 20 14.348 14.767 3.106 114 2HB CYS 20 1HB CYS 20 13.754 16.150 4.021 115 H VAL 21 H VAL 21 17.017 17.405 5.467 116 HA VAL 21 HA VAL 21 17.714 14.873 6.857 117 HB VAL 21 HB VAL 21 19.314 16.779 6.405 118 1HG1 VAL 21 1HG1 VAL 21 18.263 18.313 8.706 119 2HG1 VAL 21 2HG1 VAL 21 17.285 18.398 7.242 120 3HG1 VAL 21 3HG1 VAL 21 18.980 18.885 7.199 121 1HG2 VAL 21 1HG2 VAL 21 19.169 15.107 8.550 122 2HG2 VAL 21 2HG2 VAL 21 19.187 16.674 9.357 123 3HG2 VAL 21 3HG2 VAL 21 20.501 16.229 8.268 124 H GLU 22 H GLU 22 14.901 15.414 6.877 125 HA GLU 22 HA GLU 22 14.138 16.747 9.338 126 1HB GLU 22 2HB GLU 22 12.741 15.047 7.264 127 2HB GLU 22 1HB GLU 22 11.896 15.722 8.652 128 1HG GLU 22 2HG GLU 22 13.453 17.813 7.477 129 2HG GLU 22 1HG GLU 22 12.551 17.024 6.189 130 H GLU 23 H GLU 23 14.855 13.421 8.375 131 HA GLU 23 HA GLU 23 14.880 12.565 11.164 132 1HB GLU 23 2HB GLU 23 12.513 12.413 10.766 133 2HB GLU 23 1HB GLU 23 12.767 11.663 9.190 134 1HG GLU 23 2HG GLU 23 12.398 9.720 10.344 135 2HG GLU 23 1HG GLU 23 14.094 9.894 10.782 136 H GLU 24 H GLU 24 16.842 11.504 11.065 137 HA GLU 24 HA GLU 24 17.114 9.250 9.187 138 1HB GLU 24 2HB GLU 24 18.281 11.790 8.755 139 2HB GLU 24 1HB GLU 24 19.599 10.740 9.280 140 1HG GLU 24 2HG GLU 24 18.998 9.091 7.557 141 2HG GLU 24 1HG GLU 24 17.643 10.100 7.044 142 H ASP 25 H ASP 25 18.694 7.692 9.916 143 HA ASP 25 HA ASP 25 19.247 7.838 12.835 144 1HB ASP 25 2HB ASP 25 18.694 5.795 10.798 145 2HB ASP 25 1HB ASP 25 20.038 5.351 11.850 146 H GLY 26 H GLY 26 20.979 6.868 9.858 147 1HA GLY 26 2HA GLY 26 23.419 8.228 10.771 148 2HA GLY 26 1HA GLY 26 23.539 6.471 10.684 149 H GLY 27 H GLY 27 23.283 9.405 8.823 150 1HA GLY 27 2HA GLY 27 22.700 8.406 6.247 151 2HA GLY 27 1HA GLY 27 23.687 9.833 6.554 152 H SER 28 H SER 28 23.736 6.458 5.738 153 HA SER 28 HA SER 28 26.508 6.670 4.814 154 1HB SER 28 2HB SER 28 27.192 6.176 6.967 155 2HB SER 28 1HB SER 28 25.718 5.303 7.359 156 HG SER 28 HG SER 28 27.841 4.437 5.668 157 HA PRO 29 HA PRO 29 24.775 2.513 3.349 158 1HB PRO 29 2HB PRO 29 22.670 1.330 4.627 159 2HB PRO 29 1HB PRO 29 24.353 1.101 5.143 160 1HG PRO 29 2HG PRO 29 22.232 2.809 6.312 161 2HG PRO 29 1HG PRO 29 23.545 1.932 7.111 162 1HD PRO 29 2HD PRO 29 23.529 4.650 6.602 163 2HD PRO 29 1HD PRO 29 24.979 3.672 6.912 164 H ALA 30 H ALA 30 23.985 4.532 2.035 165 HA ALA 30 HA ALA 30 21.131 5.098 2.054 166 1HB ALA 30 1HB ALA 30 22.497 6.897 1.455 167 2HB ALA 30 2HB ALA 30 21.919 6.338 -0.113 168 3HB ALA 30 3HB ALA 30 23.536 5.895 0.435 169 H GLU 31 H GLU 31 23.201 3.858 -0.619 170 HA GLU 31 HA GLU 31 20.843 2.290 -1.544 171 1HB GLU 31 2HB GLU 31 22.213 4.336 -2.780 172 2HB GLU 31 1HB GLU 31 22.974 2.906 -3.482 173 1HG GLU 31 2HG GLU 31 20.695 2.018 -4.020 174 2HG GLU 31 1HG GLU 31 20.004 3.533 -3.439 175 H GLY 32 H GLY 32 24.253 2.136 -0.711 176 1HA GLY 32 2HA GLY 32 25.117 -0.160 -2.055 177 2HA GLY 32 1HA GLY 32 25.679 0.297 -0.449 178 H CYS 33 H CYS 33 23.222 -0.003 0.967 179 HA CYS 33 HA CYS 33 22.345 -2.795 0.464 180 1HB CYS 33 2HB CYS 33 24.518 -2.388 2.010 181 2HB CYS 33 1HB CYS 33 23.269 -2.159 3.233 182 H ALA 34 H ALA 34 20.535 -0.936 0.081 183 HA ALA 34 HA ALA 34 18.866 -0.939 2.564 184 1HB ALA 34 1HB ALA 34 19.514 1.430 0.782 185 2HB ALA 34 2HB ALA 34 20.029 1.214 2.456 186 3HB ALA 34 3HB ALA 34 18.323 1.457 2.079 187 H GLU 35 H GLU 35 18.740 -2.525 0.054 188 HA GLU 35 HA GLU 35 16.212 -1.474 -1.166 189 1HB GLU 35 2HB GLU 35 18.675 -2.573 -2.175 190 2HB GLU 35 1HB GLU 35 17.355 -3.656 -2.617 191 1HG GLU 35 2HG GLU 35 16.824 -0.754 -2.973 192 2HG GLU 35 1HG GLU 35 18.015 -1.457 -4.064 193 H ALA 36 H ALA 36 15.168 -3.766 -2.208 194 HA ALA 36 HA ALA 36 14.118 -5.139 0.162 195 1HB ALA 36 1HB ALA 36 12.549 -6.011 -1.378 196 2HB ALA 36 2HB ALA 36 13.689 -5.941 -2.721 197 3HB ALA 36 3HB ALA 36 12.978 -4.455 -2.091 198 H GLU 37 H GLU 37 16.579 -5.787 -2.247 199 HA GLU 37 HA GLU 37 16.735 -8.655 -1.749 200 1HB GLU 37 2HB GLU 37 17.327 -7.537 -3.901 201 2HB GLU 37 1HB GLU 37 18.657 -6.709 -3.086 202 1HG GLU 37 2HG GLU 37 19.229 -9.257 -2.387 203 2HG GLU 37 1HG GLU 37 18.423 -9.551 -3.929 204 H GLY 38 H GLY 38 18.735 -5.800 -0.897 205 1HA GLY 38 2HA GLY 38 19.691 -5.600 1.353 206 2HA GLY 38 1HA GLY 38 19.793 -7.358 1.417 207 H CYS 39 H CYS 39 21.756 -8.219 0.965 208 HA CYS 39 HA CYS 39 23.601 -6.782 -0.894 209 1HB CYS 39 2HB CYS 39 23.885 -7.188 2.047 210 2HB CYS 39 1HB CYS 39 25.339 -7.401 1.074 211 H LEU 40 H LEU 40 23.232 -9.663 1.214 212 HA LEU 40 HA LEU 40 24.015 -11.876 0.937 213 1HB LEU 40 2HB LEU 40 22.300 -10.946 -1.148 214 2HB LEU 40 1HB LEU 40 23.454 -12.074 -1.858 215 HG LEU 40 HG LEU 40 21.904 -12.672 0.675 216 1HD1 LEU 40 1HD1 LEU 40 20.862 -14.298 -1.283 217 2HD1 LEU 40 2HD1 LEU 40 21.084 -12.777 -2.147 218 3HD1 LEU 40 3HD1 LEU 40 20.098 -12.825 -0.685 219 1HD2 LEU 40 1HD2 LEU 40 23.161 -14.548 0.726 220 2HD2 LEU 40 2HD2 LEU 40 24.114 -13.897 -0.605 221 3HD2 LEU 40 3HD2 LEU 40 22.724 -14.929 -0.939 222 H ARG 41 H ARG 41 26.183 -9.967 0.624 223 HA ARG 41 HA ARG 41 28.404 -9.869 -0.191 224 1HB ARG 41 2HB ARG 41 27.991 -12.262 0.729 225 2HB ARG 41 1HB ARG 41 27.908 -12.745 -0.962 226 1HG ARG 41 2HG ARG 41 30.198 -11.161 -0.869 227 2HG ARG 41 1HG ARG 41 30.239 -12.045 0.660 228 1HD ARG 41 2HD ARG 41 30.128 -14.176 -0.460 229 2HD ARG 41 1HD ARG 41 29.780 -13.400 -2.018 230 HE ARG 41 HE ARG 41 32.408 -13.515 -0.701 231 1HH1 ARG 41 1HH2 ARG 41 30.358 -11.887 -3.010 232 2HH1 ARG 41 2HH2 ARG 41 31.702 -11.289 -3.925 233 1HH2 ARG 41 1HH1 ARG 41 34.129 -12.717 -1.917 234 2HH2 ARG 41 2HH1 ARG 41 33.822 -11.724 -3.311 235 H ARG 42 H ARG 42 26.281 -9.167 -2.139 236 HA ARG 42 HA ARG 42 26.638 -10.302 -4.723 237 1HB ARG 42 2HB ARG 42 25.846 -7.596 -3.658 238 2HB ARG 42 1HB ARG 42 25.920 -7.882 -5.396 239 1HG ARG 42 2HG ARG 42 24.527 -10.093 -4.348 240 2HG ARG 42 1HG ARG 42 23.874 -8.696 -3.494 241 1HD ARG 42 2HD ARG 42 24.119 -8.926 -6.522 242 2HD ARG 42 1HD ARG 42 22.618 -9.114 -5.591 243 HE ARG 42 HE ARG 42 23.946 -6.636 -4.904 244 1HH1 ARG 42 1HH2 ARG 42 21.933 -8.205 -7.257 245 2HH1 ARG 42 2HH2 ARG 42 21.232 -6.729 -7.821 246 1HH2 ARG 42 1HH1 ARG 42 23.040 -4.710 -5.641 247 2HH2 ARG 42 2HH1 ARG 42 21.868 -4.747 -6.907 248 H GLU 43 H GLU 43 28.551 -7.844 -3.030 249 HA GLU 43 HA GLU 43 30.676 -6.935 -3.505 250 1HB GLU 43 2HB GLU 43 30.895 -9.504 -4.036 251 2HB GLU 43 1HB GLU 43 30.927 -8.969 -5.715 252 1HG GLU 43 2HG GLU 43 33.042 -8.188 -5.529 253 2HG GLU 43 1HG GLU 43 32.681 -7.362 -4.013 254 H GLY 44 H GLY 44 32.007 -6.235 -5.695 255 1HA GLY 44 2HA GLY 44 31.988 -5.009 -7.728 256 2HA GLY 44 1HA GLY 44 30.296 -5.471 -7.940 257 H GLN 45 HN GLN 45 31.891 -3.705 -5.259 258 HA GLN 45 HA GLN 45 30.054 -1.403 -5.823 259 1HB GLN 45 2HB GLN 45 30.868 -2.687 -3.197 260 2HB GLN 45 1HB GLN 45 29.925 -1.203 -3.333 261 1HG GLN 45 2HG GLN 45 28.449 -2.777 -4.948 262 2HG GLN 45 1HG GLN 45 29.112 -4.016 -3.883 263 1HE2 GLN 45 1HE2 GLN 45 28.981 -3.268 -1.396 264 2HE2 GLN 45 2HE2 GLN 45 27.497 -2.582 -0.943 Start of MODEL 6 1 1H ALA 1 1HT ALA 1 46.163 4.203 30.075 2 2H ALA 1 2HT ALA 1 46.270 4.154 31.770 3 3H ALA 1 3HT ALA 1 45.240 3.088 30.946 4 HA ALA 1 HA ALA 1 47.149 1.993 29.916 5 1HB ALA 1 1HB ALA 1 48.440 4.208 30.036 6 2HB ALA 1 2HB ALA 1 49.369 2.769 30.461 7 3HB ALA 1 3HB ALA 1 48.749 3.823 31.730 8 H LEU 2 H LEU 2 47.918 0.126 31.025 9 HA LEU 2 HA LEU 2 48.024 -1.473 32.758 10 1HB LEU 2 2HB LEU 2 48.612 1.186 33.999 11 2HB LEU 2 1HB LEU 2 48.292 -0.150 35.098 12 HG LEU 2 HG LEU 2 50.696 0.002 34.650 13 1HD1 LEU 2 1HD1 LEU 2 51.067 -2.267 34.238 14 2HD1 LEU 2 2HD1 LEU 2 49.790 -2.359 33.026 15 3HD1 LEU 2 3HD1 LEU 2 49.375 -2.263 34.737 16 1HD2 LEU 2 1HD2 LEU 2 50.110 -0.605 31.746 17 2HD2 LEU 2 2HD2 LEU 2 51.631 -0.082 32.469 18 3HD2 LEU 2 3HD2 LEU 2 50.288 1.051 32.327 19 H ALA 3 H ALA 3 46.901 -1.667 35.235 20 HA ALA 3 HA ALA 3 44.150 -0.629 35.173 21 1HB ALA 3 1HB ALA 3 43.835 -2.536 33.817 22 2HB ALA 3 2HB ALA 3 43.397 -3.111 35.426 23 3HB ALA 3 3HB ALA 3 44.982 -3.496 34.753 24 H ARG 4 H ARG 4 45.264 -3.550 36.842 25 HA ARG 4 HA ARG 4 45.307 -4.048 39.148 26 1HB ARG 4 2HB ARG 4 46.989 -1.710 38.525 27 2HB ARG 4 1HB ARG 4 46.567 -1.841 40.233 28 1HG ARG 4 2HG ARG 4 47.218 -4.354 39.964 29 2HG ARG 4 1HG ARG 4 48.052 -3.815 38.507 30 1HD ARG 4 2HD ARG 4 48.529 -2.255 41.022 31 2HD ARG 4 1HD ARG 4 49.312 -3.839 40.868 32 HE ARG 4 HE ARG 4 49.921 -1.470 39.269 33 1HH1 ARG 4 1HH2 ARG 4 49.875 -4.949 39.356 34 2HH1 ARG 4 2HH2 ARG 4 51.122 -5.120 38.172 35 1HH2 ARG 4 1HH1 ARG 4 51.556 -1.703 37.728 36 2HH2 ARG 4 2HH1 ARG 4 52.090 -3.281 37.269 37 H CYS 5 H CYS 5 42.829 -2.776 38.297 38 HA CYS 5 HA CYS 5 42.166 -1.018 40.617 39 1HB CYS 5 2HB CYS 5 40.129 -0.535 39.240 40 2HB CYS 5 1HB CYS 5 41.628 -0.156 38.400 41 HA PRO 6 HA PRO 6 40.399 -4.774 42.284 42 1HB PRO 6 2HB PRO 6 39.583 -3.686 44.670 43 2HB PRO 6 1HB PRO 6 41.257 -4.169 44.334 44 1HG PRO 6 2HG PRO 6 40.024 -1.466 44.305 45 2HG PRO 6 1HG PRO 6 41.634 -1.967 44.844 46 1HD PRO 6 2HD PRO 6 41.155 -0.754 42.440 47 2HD PRO 6 1HD PRO 6 42.523 -1.853 42.739 48 H GLY 7 H GLY 7 38.565 -1.721 42.857 49 1HA GLY 7 2HA GLY 7 36.083 -3.251 42.231 50 2HA GLY 7 1HA GLY 7 36.132 -1.798 43.222 51 H CYS 8 H CYS 8 37.198 -2.708 39.911 52 HA CYS 8 HA CYS 8 36.056 -0.092 38.986 53 1HB CYS 8 2HB CYS 8 37.646 -0.453 37.044 54 2HB CYS 8 1HB CYS 8 38.434 -0.257 38.605 55 H GLY 9 H GLY 9 36.139 -3.571 38.300 56 1HA GLY 9 2HA GLY 9 34.828 -4.899 36.875 57 2HA GLY 9 1HA GLY 9 33.527 -3.819 37.360 58 H GLN 10 H GLN 10 36.350 -2.752 35.512 59 HA GLN 10 HA GLN 10 36.463 -1.704 33.399 60 1HB GLN 10 2HB GLN 10 34.536 -4.008 32.911 61 2HB GLN 10 1HB GLN 10 35.353 -3.107 31.634 62 1HG GLN 10 2HG GLN 10 37.544 -3.762 32.568 63 2HG GLN 10 1HG GLN 10 36.725 -4.679 33.836 64 1HE2 GLN 10 1HE2 GLN 10 36.388 -6.854 33.344 65 2HE2 GLN 10 2HE2 GLN 10 36.336 -7.500 31.777 66 H GLY 11 H GLY 11 34.618 -0.397 35.145 67 1HA GLY 11 2HA GLY 11 31.991 0.005 34.298 68 2HA GLY 11 1HA GLY 11 32.981 1.294 34.976 69 H VAL 12 H VAL 12 34.860 1.743 33.036 70 HA VAL 12 HA VAL 12 33.264 2.334 30.570 71 HB VAL 12 HB VAL 12 33.544 4.276 32.134 72 1HG1 VAL 12 1HG1 VAL 12 36.478 4.192 31.424 73 2HG1 VAL 12 2HG1 VAL 12 35.857 3.478 32.913 74 3HG1 VAL 12 3HG1 VAL 12 35.675 5.207 32.618 75 1HG2 VAL 12 1HG2 VAL 12 34.193 5.854 30.438 76 2HG2 VAL 12 2HG2 VAL 12 33.391 4.515 29.618 77 3HG2 VAL 12 3HG2 VAL 12 35.150 4.637 29.591 78 H GLN 13 H GLN 13 34.736 0.054 30.534 79 HA GLN 13 HA GLN 13 37.507 0.396 29.805 80 1HB GLN 13 2HB GLN 13 37.285 -1.986 29.125 81 2HB GLN 13 1HB GLN 13 36.568 -1.696 30.706 82 1HG GLN 13 2HG GLN 13 34.480 -2.216 29.983 83 2HG GLN 13 1HG GLN 13 34.680 -1.327 28.475 84 1HE2 GLN 13 1HE2 GLN 13 33.440 -3.842 28.360 85 2HE2 GLN 13 2HE2 GLN 13 34.481 -4.958 27.619 86 H ALA 14 H ALA 14 38.425 0.566 27.732 87 HA ALA 14 HA ALA 14 36.515 0.914 25.441 88 1HB ALA 14 1HB ALA 14 39.161 2.320 25.945 89 2HB ALA 14 2HB ALA 14 37.593 2.991 26.393 90 3HB ALA 14 3HB ALA 14 37.974 2.707 24.696 91 H GLY 15 H GLY 15 36.972 -0.388 23.696 92 1HA GLY 15 2HA GLY 15 39.131 -2.313 23.827 93 2HA GLY 15 1HA GLY 15 38.016 -2.110 22.473 94 H CYS 16 H CYS 16 38.426 0.380 21.555 95 HA CYS 16 HA CYS 16 41.357 0.422 20.856 96 1HB CYS 16 2HB CYS 16 39.019 1.542 19.274 97 2HB CYS 16 1HB CYS 16 40.642 1.175 18.693 98 HA PRO 17 HA PRO 17 41.122 4.367 22.994 99 1HB PRO 17 2HB PRO 17 43.777 5.011 22.676 100 2HB PRO 17 1HB PRO 17 43.190 3.867 23.899 101 1HG PRO 17 2HG PRO 17 44.451 3.336 21.254 102 2HG PRO 17 1HG PRO 17 44.666 2.489 22.793 103 1HD PRO 17 2HD PRO 17 43.118 1.560 20.750 104 2HD PRO 17 1HD PRO 17 42.834 1.162 22.464 105 H GLY 18 H GLY 18 39.811 5.007 20.971 106 1HA GLY 18 2HA GLY 18 39.952 7.315 19.849 107 2HA GLY 18 1HA GLY 18 41.448 6.714 19.137 108 H GLY 19 H GLY 19 40.704 4.127 18.412 109 1HA GLY 19 2HA GLY 19 38.288 3.595 17.209 110 2HA GLY 19 1HA GLY 19 39.096 4.673 16.061 111 H CYS 20 H CYS 20 38.452 1.767 15.871 112 HA CYS 20 HA CYS 20 41.192 0.597 15.638 113 1HB CYS 20 2HB CYS 20 38.462 -0.368 16.270 114 2HB CYS 20 1HB CYS 20 39.361 -1.413 15.169 115 H VAL 21 H VAL 21 41.328 -0.946 13.663 116 HA VAL 21 HA VAL 21 40.696 0.589 11.245 117 HB VAL 21 HB VAL 21 41.852 -2.214 11.497 118 1HG1 VAL 21 1HG1 VAL 21 41.395 -1.638 9.212 119 2HG1 VAL 21 2HG1 VAL 21 43.122 -1.364 9.449 120 3HG1 VAL 21 3HG1 VAL 21 42.007 0.001 9.439 121 1HG2 VAL 21 1HG2 VAL 21 44.038 -0.702 11.269 122 2HG2 VAL 21 2HG2 VAL 21 43.357 -1.082 12.852 123 3HG2 VAL 21 3HG2 VAL 21 43.016 0.474 12.091 124 H GLU 22 H GLU 22 38.250 0.205 12.102 125 HA GLU 22 HA GLU 22 37.160 -2.095 10.571 126 1HB GLU 22 2HB GLU 22 36.670 -1.054 13.351 127 2HB GLU 22 1HB GLU 22 35.380 -1.898 12.506 128 1HG GLU 22 2HG GLU 22 38.022 -3.234 12.398 129 2HG GLU 22 1HG GLU 22 37.294 -3.150 14.001 130 H GLU 23 H GLU 23 37.526 0.666 9.670 131 HA GLU 23 HA GLU 23 35.131 2.205 9.982 132 1HB GLU 23 2HB GLU 23 37.352 2.182 7.912 133 2HB GLU 23 1HB GLU 23 36.133 3.453 8.038 134 1HG GLU 23 2HG GLU 23 36.849 4.010 10.285 135 2HG GLU 23 1HG GLU 23 37.944 2.630 10.325 136 H GLU 24 H GLU 24 33.671 2.749 8.077 137 HA GLU 24 HA GLU 24 32.423 0.362 7.060 138 1HB GLU 24 2HB GLU 24 30.943 2.021 5.938 139 2HB GLU 24 1HB GLU 24 31.207 2.405 7.638 140 1HG GLU 24 2HG GLU 24 33.253 3.618 5.959 141 2HG GLU 24 1HG GLU 24 31.640 4.120 5.456 142 H ASP 25 H ASP 25 32.090 -0.142 4.784 143 HA ASP 25 HA ASP 25 34.529 0.086 3.183 144 1HB ASP 25 2HB ASP 25 33.515 -2.009 3.016 145 2HB ASP 25 1HB ASP 25 31.889 -1.339 3.099 146 H GLY 26 H GLY 26 31.103 0.757 2.360 147 1HA GLY 26 2HA GLY 26 31.413 3.459 1.594 148 2HA GLY 26 1HA GLY 26 31.752 2.482 0.168 149 H GLY 27 H GLY 27 29.256 3.251 2.561 150 1HA GLY 27 2HA GLY 27 27.048 3.527 1.070 151 2HA GLY 27 1HA GLY 27 27.217 1.772 1.004 152 H SER 28 H SER 28 25.465 4.004 2.536 153 HA SER 28 HA SER 28 25.769 2.966 5.296 154 1HB SER 28 2HB SER 28 25.079 5.394 4.107 155 2HB SER 28 1HB SER 28 23.564 4.802 4.768 156 HG SER 28 HG SER 28 24.617 5.925 6.375 157 HA PRO 29 HA PRO 29 22.368 0.165 4.850 158 1HB PRO 29 2HB PRO 29 21.747 -0.186 7.481 159 2HB PRO 29 1HB PRO 29 23.197 -0.875 6.729 160 1HG PRO 29 2HG PRO 29 22.931 1.463 8.522 161 2HG PRO 29 1HG PRO 29 24.272 0.325 8.338 162 1HD PRO 29 2HD PRO 29 24.156 2.901 7.275 163 2HD PRO 29 1HD PRO 29 25.281 1.616 6.784 164 H ALA 30 H ALA 30 21.857 3.318 5.283 165 HA ALA 30 HA ALA 30 18.954 2.997 5.860 166 1HB ALA 30 1HB ALA 30 19.618 4.182 7.726 167 2HB ALA 30 2HB ALA 30 19.463 5.545 6.616 168 3HB ALA 30 3HB ALA 30 21.046 4.831 6.918 169 H GLU 31 H GLU 31 20.867 3.356 3.344 170 HA GLU 31 HA GLU 31 18.999 5.020 1.849 171 1HB GLU 31 2HB GLU 31 21.227 6.368 1.122 172 2HB GLU 31 1HB GLU 31 20.197 6.905 2.444 173 1HG GLU 31 2HG GLU 31 21.875 6.605 3.933 174 2HG GLU 31 1HG GLU 31 22.108 4.941 3.402 175 H GLY 32 H GLY 32 22.452 4.305 1.291 176 1HA GLY 32 2HA GLY 32 21.964 3.273 -1.352 177 2HA GLY 32 1HA GLY 32 23.483 3.122 -0.468 178 H CYS 33 H CYS 33 22.991 1.584 1.651 179 HA CYS 33 HA CYS 33 22.265 -1.023 0.453 180 1HB CYS 33 2HB CYS 33 24.281 -0.392 1.992 181 2HB CYS 33 1HB CYS 33 23.109 -0.507 3.303 182 H ALA 34 H ALA 34 19.927 -0.235 0.286 183 HA ALA 34 HA ALA 34 18.435 -1.122 2.704 184 1HB ALA 34 1HB ALA 34 16.975 0.952 2.401 185 2HB ALA 34 2HB ALA 34 18.223 1.567 1.317 186 3HB ALA 34 3HB ALA 34 18.601 1.257 3.012 187 H GLU 35 H GLU 35 18.722 -2.606 0.382 188 HA GLU 35 HA GLU 35 16.201 -2.155 -1.171 189 1HB GLU 35 2HB GLU 35 18.653 -3.852 -1.760 190 2HB GLU 35 1HB GLU 35 17.329 -3.513 -2.877 191 1HG GLU 35 2HG GLU 35 17.952 -0.976 -2.289 192 2HG GLU 35 1HG GLU 35 19.523 -1.699 -1.938 193 H ALA 36 H ALA 36 15.549 -4.581 -2.103 194 HA ALA 36 HA ALA 36 14.779 -6.096 0.324 195 1HB ALA 36 1HB ALA 36 13.124 -7.013 -1.101 196 2HB ALA 36 2HB ALA 36 14.086 -6.726 -2.550 197 3HB ALA 36 3HB ALA 36 13.323 -5.372 -1.713 198 H GLU 37 H GLU 37 17.410 -6.208 -1.760 199 HA GLU 37 HA GLU 37 17.701 -9.155 -1.432 200 1HB GLU 37 2HB GLU 37 18.071 -7.282 -3.639 201 2HB GLU 37 1HB GLU 37 19.451 -8.359 -3.419 202 1HG GLU 37 2HG GLU 37 18.253 -9.911 -4.554 203 2HG GLU 37 1HG GLU 37 17.226 -10.028 -3.125 204 H GLY 38 H GLY 38 18.475 -7.061 0.523 205 1HA GLY 38 2HA GLY 38 20.262 -6.689 1.991 206 2HA GLY 38 1HA GLY 38 21.089 -8.031 1.196 207 H CYS 39 H CYS 39 22.942 -7.443 0.202 208 HA CYS 39 HA CYS 39 23.075 -4.920 -1.348 209 1HB CYS 39 2HB CYS 39 24.074 -5.283 1.343 210 2HB CYS 39 1HB CYS 39 25.411 -4.944 0.247 211 H LEU 40 H LEU 40 23.435 -7.977 -1.752 212 HA LEU 40 HA LEU 40 25.942 -7.706 -3.282 213 1HB LEU 40 2HB LEU 40 26.386 -10.196 -2.473 214 2HB LEU 40 1HB LEU 40 26.923 -8.834 -1.511 215 HG LEU 40 HG LEU 40 25.745 -10.760 -0.293 216 1HD1 LEU 40 1HD1 LEU 40 24.149 -8.762 0.780 217 2HD1 LEU 40 2HD1 LEU 40 25.477 -7.883 0.025 218 3HD1 LEU 40 3HD1 LEU 40 25.815 -9.123 1.229 219 1HD2 LEU 40 1HD2 LEU 40 23.124 -10.006 -0.330 220 2HD2 LEU 40 2HD2 LEU 40 23.776 -11.372 -1.231 221 3HD2 LEU 40 3HD2 LEU 40 23.555 -9.820 -2.024 222 H ARG 41 H ARG 41 26.201 -9.739 -4.773 223 HA ARG 41 HA ARG 41 25.319 -10.827 -6.679 224 1HB ARG 41 2HB ARG 41 24.374 -11.878 -4.246 225 2HB ARG 41 1HB ARG 41 22.957 -11.823 -5.300 226 1HG ARG 41 2HG ARG 41 25.504 -12.853 -6.482 227 2HG ARG 41 1HG ARG 41 24.661 -13.894 -5.334 228 1HD ARG 41 2HD ARG 41 23.210 -14.484 -6.962 229 2HD ARG 41 1HD ARG 41 22.690 -12.792 -7.100 230 HE ARG 41 HE ARG 41 25.106 -12.823 -8.453 231 1HH1 ARG 41 1HH2 ARG 41 22.157 -14.668 -8.628 232 2HH1 ARG 41 2HH2 ARG 41 22.342 -15.019 -10.309 233 1HH2 ARG 41 1HH1 ARG 41 25.322 -13.273 -10.650 234 2HH2 ARG 41 2HH1 ARG 41 24.116 -14.226 -11.456 235 H ARG 42 H ARG 42 24.423 -8.055 -6.407 236 HA ARG 42 HA ARG 42 21.595 -8.113 -7.219 237 1HB ARG 42 2HB ARG 42 23.263 -6.371 -5.759 238 2HB ARG 42 1HB ARG 42 22.929 -5.513 -7.264 239 1HG ARG 42 2HG ARG 42 20.690 -6.845 -5.761 240 2HG ARG 42 1HG ARG 42 21.273 -5.259 -5.250 241 1HD ARG 42 2HD ARG 42 20.967 -5.257 -8.120 242 2HD ARG 42 1HD ARG 42 19.449 -5.801 -7.380 243 HE ARG 42 HE ARG 42 20.067 -3.693 -5.772 244 1HH1 ARG 42 1HH2 ARG 42 20.171 -4.028 -9.266 245 2HH1 ARG 42 2HH2 ARG 42 19.908 -2.334 -9.534 246 1HH2 ARG 42 1HH1 ARG 42 19.703 -1.521 -6.192 247 2HH2 ARG 42 2HH1 ARG 42 19.555 -0.974 -7.839 248 H GLU 43 H GLU 43 23.109 -9.388 -9.113 249 HA GLU 43 HA GLU 43 23.081 -7.475 -11.370 250 1HB GLU 43 2HB GLU 43 25.220 -8.627 -12.145 251 2HB GLU 43 1HB GLU 43 25.401 -7.650 -10.695 252 1HG GLU 43 2HG GLU 43 26.337 -9.500 -9.770 253 2HG GLU 43 1HG GLU 43 24.695 -10.108 -9.659 254 H GLY 44 H GLY 44 22.720 -8.549 -13.425 255 1HA GLY 44 2HA GLY 44 22.160 -11.440 -13.460 256 2HA GLY 44 1HA GLY 44 20.752 -10.406 -13.704 257 H GLN 45 HN GLN 45 24.090 -9.886 -14.833 258 HA GLN 45 HA GLN 45 23.411 -10.541 -17.614 259 1HB GLN 45 2HB GLN 45 23.999 -8.092 -18.244 260 2HB GLN 45 1HB GLN 45 22.388 -8.400 -17.603 261 1HG GLN 45 2HG GLN 45 22.770 -7.026 -15.845 262 2HG GLN 45 1HG GLN 45 24.247 -7.894 -15.428 263 1HE2 GLN 45 1HE2 GLN 45 26.258 -7.232 -16.630 264 2HE2 GLN 45 2HE2 GLN 45 26.394 -5.636 -17.203 Start of MODEL 7 1 1H ALA 1 1HT ALA 1 -19.112 14.911 20.278 2 2H ALA 1 2HT ALA 1 -20.595 14.480 20.987 3 3H ALA 1 3HT ALA 1 -19.746 13.354 20.043 4 HA ALA 1 HA ALA 1 -17.983 13.241 21.657 5 1HB ALA 1 1HB ALA 1 -18.138 15.621 22.296 6 2HB ALA 1 2HB ALA 1 -18.255 14.601 23.729 7 3HB ALA 1 3HB ALA 1 -19.712 15.323 23.043 8 H LEU 2 H LEU 2 -18.212 11.665 23.346 9 HA LEU 2 HA LEU 2 -19.261 9.948 24.563 10 1HB LEU 2 2HB LEU 2 -20.319 12.311 25.333 11 2HB LEU 2 1HB LEU 2 -21.778 11.520 24.741 12 HG LEU 2 HG LEU 2 -20.956 9.484 26.166 13 1HD1 LEU 2 1HD1 LEU 2 -19.531 11.768 27.559 14 2HD1 LEU 2 2HD1 LEU 2 -18.723 10.520 26.612 15 3HD1 LEU 2 3HD1 LEU 2 -19.592 10.086 28.082 16 1HD2 LEU 2 1HD2 LEU 2 -21.908 12.000 27.575 17 2HD2 LEU 2 2HD2 LEU 2 -22.179 10.334 28.088 18 3HD2 LEU 2 3HD2 LEU 2 -22.951 10.941 26.625 19 H ALA 3 H ALA 3 -19.361 8.620 22.610 20 HA ALA 3 HA ALA 3 -20.483 7.154 21.155 21 1HB ALA 3 1HB ALA 3 -21.877 7.106 23.347 22 2HB ALA 3 2HB ALA 3 -22.633 6.497 21.879 23 3HB ALA 3 3HB ALA 3 -23.036 8.110 22.458 24 H ARG 4 H ARG 4 -22.440 7.159 19.515 25 HA ARG 4 HA ARG 4 -23.584 9.614 18.584 26 1HB ARG 4 2HB ARG 4 -21.100 9.955 18.175 27 2HB ARG 4 1HB ARG 4 -21.189 8.650 16.998 28 1HG ARG 4 2HG ARG 4 -21.412 10.804 15.865 29 2HG ARG 4 1HG ARG 4 -22.931 9.916 15.759 30 1HD ARG 4 2HD ARG 4 -24.018 11.332 17.274 31 2HD ARG 4 1HD ARG 4 -22.501 11.843 18.034 32 HE ARG 4 HE ARG 4 -22.351 12.638 15.331 33 1HH1 ARG 4 1HH2 ARG 4 -24.335 13.275 18.131 34 2HH1 ARG 4 2HH2 ARG 4 -24.729 14.882 17.638 35 1HH2 ARG 4 1HH1 ARG 4 -22.875 14.715 14.694 36 2HH2 ARG 4 2HH1 ARG 4 -23.906 15.686 15.686 37 H CYS 5 H CYS 5 -22.071 6.697 17.105 38 HA CYS 5 HA CYS 5 -24.782 5.941 16.076 39 1HB CYS 5 2HB CYS 5 -22.940 7.135 14.563 40 2HB CYS 5 1HB CYS 5 -22.368 5.476 14.389 41 HA PRO 6 HA PRO 6 -22.885 2.446 18.367 42 1HB PRO 6 2HB PRO 6 -25.332 1.516 19.213 43 2HB PRO 6 1HB PRO 6 -24.417 2.778 20.064 44 1HG PRO 6 2HG PRO 6 -26.671 3.059 18.122 45 2HG PRO 6 1HG PRO 6 -26.407 3.894 19.666 46 1HD PRO 6 2HD PRO 6 -25.833 5.094 17.321 47 2HD PRO 6 1HD PRO 6 -24.826 5.331 18.775 48 H GLY 7 H GLY 7 -22.276 1.293 16.448 49 1HA GLY 7 2HA GLY 7 -22.531 -0.739 15.215 50 2HA GLY 7 1HA GLY 7 -24.256 -0.708 15.557 51 H CYS 8 H CYS 8 -23.054 2.315 14.391 52 HA CYS 8 HA CYS 8 -23.628 1.576 11.564 53 1HB CYS 8 2HB CYS 8 -25.154 3.659 11.535 54 2HB CYS 8 1HB CYS 8 -25.786 2.222 12.334 55 H GLY 9 H GLY 9 -23.170 3.583 10.124 56 1HA GLY 9 2HA GLY 9 -21.918 5.631 9.754 57 2HA GLY 9 1HA GLY 9 -21.106 5.380 11.305 58 H GLN 10 H GLN 10 -20.519 5.285 8.077 59 HA GLN 10 HA GLN 10 -18.955 2.828 7.921 60 1HB GLN 10 2HB GLN 10 -19.401 5.234 6.139 61 2HB GLN 10 1HB GLN 10 -18.336 3.905 5.679 62 1HG GLN 10 2HG GLN 10 -20.717 2.691 6.594 63 2HG GLN 10 1HG GLN 10 -21.229 4.027 5.562 64 1HE2 GLN 10 1HE2 GLN 10 -19.495 0.942 5.593 65 2HE2 GLN 10 2HE2 GLN 10 -19.347 0.808 3.907 66 H GLY 11 H GLY 11 -17.965 4.233 10.097 67 1HA GLY 11 2HA GLY 11 -15.577 5.742 9.183 68 2HA GLY 11 1HA GLY 11 -16.107 5.575 10.857 69 H VAL 12 H VAL 12 -15.198 3.326 8.214 70 HA VAL 12 HA VAL 12 -13.352 1.964 10.143 71 HB VAL 12 HB VAL 12 -15.081 0.606 8.044 72 1HG1 VAL 12 1HG1 VAL 12 -13.326 -0.294 10.326 73 2HG1 VAL 12 2HG1 VAL 12 -13.327 -0.847 8.652 74 3HG1 VAL 12 3HG1 VAL 12 -14.628 -1.326 9.741 75 1HG2 VAL 12 1HG2 VAL 12 -15.650 1.318 10.922 76 2HG2 VAL 12 2HG2 VAL 12 -16.367 -0.125 10.206 77 3HG2 VAL 12 3HG2 VAL 12 -16.711 1.462 9.519 78 H GLN 13 H GLN 13 -12.048 3.710 8.704 79 HA GLN 13 HA GLN 13 -11.036 2.298 6.285 80 1HB GLN 13 2HB GLN 13 -12.332 4.455 5.985 81 2HB GLN 13 1HB GLN 13 -11.032 5.274 6.854 82 1HG GLN 13 2HG GLN 13 -9.657 3.789 4.965 83 2HG GLN 13 1HG GLN 13 -11.101 4.291 4.084 84 1HE2 GLN 13 1HE2 GLN 13 -8.060 5.272 4.318 85 2HE2 GLN 13 2HE2 GLN 13 -8.245 6.959 4.362 86 H ALA 14 H ALA 14 -9.222 1.293 7.115 87 HA ALA 14 HA ALA 14 -7.144 3.057 8.351 88 1HB ALA 14 1HB ALA 14 -6.665 0.839 9.712 89 2HB ALA 14 2HB ALA 14 -8.339 0.458 9.304 90 3HB ALA 14 3HB ALA 14 -7.964 1.910 10.230 91 H GLY 15 H GLY 15 -7.275 -0.428 7.555 92 1HA GLY 15 2HA GLY 15 -6.227 -0.933 5.206 93 2HA GLY 15 1HA GLY 15 -4.855 -0.036 5.852 94 H CYS 16 H CYS 16 -4.383 -0.895 8.282 95 HA CYS 16 HA CYS 16 -3.560 -3.689 7.933 96 1HB CYS 16 2HB CYS 16 -3.410 -1.994 10.439 97 2HB CYS 16 1HB CYS 16 -2.326 -3.305 9.958 98 HA PRO 17 HA PRO 17 -7.073 -5.548 9.848 99 1HB PRO 17 2HB PRO 17 -5.907 -7.777 10.960 100 2HB PRO 17 1HB PRO 17 -6.240 -7.608 9.223 101 1HG PRO 17 2HG PRO 17 -3.686 -7.195 10.708 102 2HG PRO 17 1HG PRO 17 -3.966 -7.989 9.148 103 1HD PRO 17 2HD PRO 17 -3.003 -5.474 9.325 104 2HD PRO 17 1HD PRO 17 -4.066 -5.992 7.992 105 H GLY 18 H GLY 18 -4.190 -4.880 11.757 106 1HA GLY 18 2HA GLY 18 -5.562 -3.719 13.936 107 2HA GLY 18 1HA GLY 18 -5.283 -5.410 14.358 108 H GLY 19 H GLY 19 -3.677 -2.377 13.536 109 1HA GLY 19 2HA GLY 19 -1.670 -1.628 14.617 110 2HA GLY 19 1HA GLY 19 -1.312 -3.302 15.053 111 H CYS 20 H CYS 20 0.231 -1.161 13.518 112 HA CYS 20 HA CYS 20 1.067 -2.958 11.284 113 1HB CYS 20 2HB CYS 20 -0.392 -0.510 11.055 114 2HB CYS 20 1HB CYS 20 1.219 -0.246 10.390 115 H VAL 21 H VAL 21 3.137 -3.373 11.896 116 HA VAL 21 HA VAL 21 4.781 -1.220 13.131 117 HB VAL 21 HB VAL 21 5.506 -4.138 12.727 118 1HG1 VAL 21 1HG1 VAL 21 7.274 -2.566 13.488 119 2HG1 VAL 21 2HG1 VAL 21 6.875 -3.754 14.727 120 3HG1 VAL 21 3HG1 VAL 21 6.260 -2.107 14.857 121 1HG2 VAL 21 1HG2 VAL 21 4.617 -4.232 15.217 122 2HG2 VAL 21 2HG2 VAL 21 3.484 -4.420 13.877 123 3HG2 VAL 21 3HG2 VAL 21 3.625 -2.869 14.706 124 H GLU 22 H GLU 22 4.306 -0.777 10.395 125 HA GLU 22 HA GLU 22 6.566 -1.831 8.851 126 1HB GLU 22 2HB GLU 22 4.338 0.139 8.264 127 2HB GLU 22 1HB GLU 22 5.467 -0.484 7.066 128 1HG GLU 22 2HG GLU 22 4.615 -2.823 8.140 129 2HG GLU 22 1HG GLU 22 3.169 -1.837 8.373 130 H GLU 23 H GLU 23 5.706 1.072 10.622 131 HA GLU 23 HA GLU 23 6.908 3.024 11.132 132 1HB GLU 23 2HB GLU 23 8.610 0.868 11.221 133 2HB GLU 23 1HB GLU 23 9.453 1.930 10.093 134 1HG GLU 23 2HG GLU 23 10.275 2.735 12.115 135 2HG GLU 23 1HG GLU 23 8.867 3.777 11.911 136 H GLU 24 H GLU 24 9.132 4.156 9.795 137 HA GLU 24 HA GLU 24 8.046 4.662 7.072 138 1HB GLU 24 2HB GLU 24 8.029 6.348 9.245 139 2HB GLU 24 1HB GLU 24 9.529 6.817 8.448 140 1HG GLU 24 2HG GLU 24 8.378 7.954 6.888 141 2HG GLU 24 1HG GLU 24 7.493 6.497 6.446 142 H ASP 25 H ASP 25 10.246 6.494 6.449 143 HA ASP 25 HA ASP 25 12.292 4.504 5.739 144 1HB ASP 25 2HB ASP 25 11.275 7.011 4.781 145 2HB ASP 25 1HB ASP 25 13.005 7.198 5.061 146 H GLY 26 H GLY 26 14.420 4.491 6.537 147 1HA GLY 26 2HA GLY 26 14.880 5.622 9.159 148 2HA GLY 26 1HA GLY 26 16.090 4.798 8.171 149 H GLY 27 H GLY 27 15.243 6.865 5.966 150 1HA GLY 27 2HA GLY 27 15.592 9.344 5.866 151 2HA GLY 27 1HA GLY 27 16.866 9.131 7.073 152 H SER 28 H SER 28 18.921 8.813 6.334 153 HA SER 28 HA SER 28 19.269 8.250 3.405 154 1HB SER 28 2HB SER 28 21.644 9.325 4.333 155 2HB SER 28 1HB SER 28 20.362 10.240 3.555 156 HG SER 28 HG SER 28 19.846 11.106 5.424 157 HA PRO 29 HA PRO 29 20.972 4.558 5.533 158 1HB PRO 29 2HB PRO 29 20.360 2.809 3.515 159 2HB PRO 29 1HB PRO 29 19.204 3.277 4.778 160 1HG PRO 29 2HG PRO 29 19.424 4.220 1.966 161 2HG PRO 29 1HG PRO 29 17.983 3.920 2.947 162 1HD PRO 29 2HD PRO 29 19.005 6.417 2.450 163 2HD PRO 29 1HD PRO 29 18.024 6.003 3.875 164 H ALA 30 H ALA 30 23.194 4.494 5.377 165 HA ALA 30 HA ALA 30 24.435 4.491 2.667 166 1HB ALA 30 1HB ALA 30 24.780 6.564 3.978 167 2HB ALA 30 2HB ALA 30 26.299 5.702 3.733 168 3HB ALA 30 3HB ALA 30 25.471 5.606 5.287 169 H GLU 31 H GLU 31 23.600 2.119 4.231 170 HA GLU 31 HA GLU 31 26.085 0.998 5.309 171 1HB GLU 31 2HB GLU 31 24.621 -0.900 5.875 172 2HB GLU 31 1HB GLU 31 23.890 0.619 6.360 173 1HG GLU 31 2HG GLU 31 22.090 0.254 5.062 174 2HG GLU 31 1HG GLU 31 23.100 -0.050 3.655 175 H GLY 32 H GLY 32 24.109 0.748 2.419 176 1HA GLY 32 2HA GLY 32 25.717 0.148 0.435 177 2HA GLY 32 1HA GLY 32 25.935 -1.347 1.342 178 H CYS 33 H CYS 33 23.378 -1.906 2.204 179 HA CYS 33 HA CYS 33 21.943 -2.339 -0.396 180 1HB CYS 33 2HB CYS 33 22.667 -3.997 1.934 181 2HB CYS 33 1HB CYS 33 20.999 -4.200 1.404 182 H ALA 34 H ALA 34 20.606 -0.427 -0.254 183 HA ALA 34 HA ALA 34 18.848 -0.157 2.143 184 1HB ALA 34 1HB ALA 34 19.215 1.574 -0.329 185 2HB ALA 34 2HB ALA 34 20.074 1.795 1.195 186 3HB ALA 34 3HB ALA 34 18.327 2.024 1.124 187 H GLU 35 H GLU 35 18.466 -2.422 0.372 188 HA GLU 35 HA GLU 35 15.686 -1.846 -0.579 189 1HB GLU 35 2HB GLU 35 17.933 -3.280 -2.040 190 2HB GLU 35 1HB GLU 35 16.254 -3.288 -2.574 191 1HG GLU 35 2HG GLU 35 16.568 -0.630 -2.292 192 2HG GLU 35 1HG GLU 35 18.244 -1.063 -2.617 193 H ALA 36 H ALA 36 14.741 -4.228 -1.219 194 HA ALA 36 HA ALA 36 15.001 -5.810 1.261 195 1HB ALA 36 1HB ALA 36 12.945 -6.757 0.585 196 2HB ALA 36 2HB ALA 36 13.258 -6.434 -1.121 197 3HB ALA 36 3HB ALA 36 12.850 -5.107 -0.033 198 H GLU 37 H GLU 37 17.290 -5.854 -0.596 199 HA GLU 37 HA GLU 37 17.200 -8.367 -2.061 200 1HB GLU 37 2HB GLU 37 18.589 -6.211 -2.498 201 2HB GLU 37 1HB GLU 37 19.670 -6.830 -1.244 202 1HG GLU 37 2HG GLU 37 20.390 -8.597 -2.533 203 2HG GLU 37 1HG GLU 37 18.863 -8.728 -3.405 204 H GLY 38 H GLY 38 18.150 -7.324 1.159 205 1HA GLY 38 2HA GLY 38 18.717 -8.628 3.040 206 2HA GLY 38 1HA GLY 38 18.290 -10.054 2.097 207 H CYS 39 H CYS 39 20.825 -7.598 2.329 208 HA CYS 39 HA CYS 39 22.801 -9.564 1.268 209 1HB CYS 39 2HB CYS 39 23.421 -6.703 1.933 210 2HB CYS 39 1HB CYS 39 24.021 -7.688 0.600 211 H LEU 40 H LEU 40 23.658 -10.796 2.929 212 HA LEU 40 HA LEU 40 24.544 -9.355 5.382 213 1HB LEU 40 2HB LEU 40 22.530 -11.300 5.116 214 2HB LEU 40 1HB LEU 40 23.903 -12.159 5.812 215 HG LEU 40 HG LEU 40 22.928 -9.514 6.903 216 1HD1 LEU 40 1HD1 LEU 40 21.046 -10.962 7.163 217 2HD1 LEU 40 2HD1 LEU 40 21.892 -11.016 8.710 218 3HD1 LEU 40 3HD1 LEU 40 22.070 -12.342 7.560 219 1HD2 LEU 40 1HD2 LEU 40 24.348 -9.971 8.712 220 2HD2 LEU 40 2HD2 LEU 40 25.279 -10.598 7.353 221 3HD2 LEU 40 3HD2 LEU 40 24.371 -11.702 8.383 222 H ARG 41 H ARG 41 24.962 -12.627 3.943 223 HA ARG 41 HA ARG 41 27.853 -12.194 3.724 224 1HB ARG 41 2HB ARG 41 26.624 -13.229 6.084 225 2HB ARG 41 1HB ARG 41 27.464 -14.576 5.314 226 1HG ARG 41 2HG ARG 41 29.529 -13.661 5.664 227 2HG ARG 41 1HG ARG 41 28.955 -12.017 5.379 228 1HD ARG 41 2HD ARG 41 29.183 -11.782 7.649 229 2HD ARG 41 1HD ARG 41 27.649 -12.665 7.724 230 HE ARG 41 HE ARG 41 28.851 -14.693 8.198 231 1HH1 ARG 41 1HH2 ARG 41 30.955 -11.969 7.641 232 2HH1 ARG 41 2HH2 ARG 41 32.331 -12.744 8.341 233 1HH2 ARG 41 1HH1 ARG 41 30.666 -15.683 9.086 234 2HH2 ARG 41 2HH1 ARG 41 32.172 -14.833 9.149 235 H ARG 42 H ARG 42 28.146 -15.257 3.855 236 HA ARG 42 HA ARG 42 27.607 -15.765 1.059 237 1HB ARG 42 2HB ARG 42 28.689 -17.302 3.409 238 2HB ARG 42 1HB ARG 42 28.392 -18.115 1.874 239 1HG ARG 42 2HG ARG 42 29.719 -15.828 1.077 240 2HG ARG 42 1HG ARG 42 30.517 -16.215 2.600 241 1HD ARG 42 2HD ARG 42 30.247 -18.697 1.287 242 2HD ARG 42 1HD ARG 42 30.767 -17.556 0.029 243 HE ARG 42 HE ARG 42 32.270 -17.082 2.441 244 1HH1 ARG 42 1HH2 ARG 42 31.907 -19.321 -0.184 245 2HH1 ARG 42 2HH2 ARG 42 33.545 -19.860 -0.119 246 1HH2 ARG 42 1HH1 ARG 42 34.422 -17.790 2.528 247 2HH2 ARG 42 2HH1 ARG 42 34.979 -18.997 1.419 248 H GLU 43 H GLU 43 25.217 -15.503 3.174 249 HA GLU 43 HA GLU 43 23.919 -18.105 3.022 250 1HB GLU 43 2HB GLU 43 22.839 -15.357 3.703 251 2HB GLU 43 1HB GLU 43 22.087 -16.892 4.116 252 1HG GLU 43 2HG GLU 43 24.914 -16.507 5.001 253 2HG GLU 43 1HG GLU 43 23.689 -15.556 5.834 254 H GLY 44 H GLY 44 24.177 -18.224 0.569 255 1HA GLY 44 2HA GLY 44 22.480 -16.406 -1.002 256 2HA GLY 44 1HA GLY 44 23.466 -17.723 -1.647 257 H GLN 45 HN GLN 45 20.527 -17.170 0.315 258 HA GLN 45 HA GLN 45 19.202 -19.384 -1.178 259 1HB GLN 45 2HB GLN 45 20.253 -19.560 1.455 260 2HB GLN 45 1HB GLN 45 18.498 -19.497 1.621 261 1HG GLN 45 2HG GLN 45 18.512 -21.257 -0.319 262 2HG GLN 45 1HG GLN 45 20.188 -21.513 0.157 263 1HE2 GLN 45 1HE2 GLN 45 19.991 -21.236 2.976 264 2HE2 GLN 45 2HE2 GLN 45 18.996 -22.469 3.582 Start of MODEL 8 1 1H ALA 1 1HT ALA 1 66.906 4.056 -21.460 2 2H ALA 1 2HT ALA 1 66.973 5.752 -21.559 3 3H ALA 1 3HT ALA 1 65.691 4.992 -20.743 4 HA ALA 1 HA ALA 1 67.151 4.226 -19.006 5 1HB ALA 1 1HB ALA 1 69.294 5.517 -20.735 6 2HB ALA 1 2HB ALA 1 69.011 3.778 -20.612 7 3HB ALA 1 3HB ALA 1 69.565 4.684 -19.204 8 H LEU 2 H LEU 2 66.557 5.611 -17.387 9 HA LEU 2 HA LEU 2 67.587 8.326 -17.246 10 1HB LEU 2 2HB LEU 2 65.588 8.287 -18.909 11 2HB LEU 2 1HB LEU 2 64.590 8.060 -17.473 12 HG LEU 2 HG LEU 2 65.748 10.121 -16.503 13 1HD1 LEU 2 1HD1 LEU 2 67.014 9.928 -19.158 14 2HD1 LEU 2 2HD1 LEU 2 67.574 10.749 -17.701 15 3HD1 LEU 2 3HD1 LEU 2 66.410 11.538 -18.765 16 1HD2 LEU 2 1HD2 LEU 2 64.173 10.613 -19.046 17 2HD2 LEU 2 2HD2 LEU 2 64.240 11.634 -17.611 18 3HD2 LEU 2 3HD2 LEU 2 63.433 10.069 -17.539 19 H ALA 3 H ALA 3 64.768 6.426 -16.091 20 HA ALA 3 HA ALA 3 64.913 7.450 -13.396 21 1HB ALA 3 1HB ALA 3 63.184 5.797 -12.992 22 2HB ALA 3 2HB ALA 3 63.670 4.879 -14.420 23 3HB ALA 3 3HB ALA 3 62.916 6.463 -14.604 24 H ARG 4 H ARG 4 66.544 6.920 -11.991 25 HA ARG 4 HA ARG 4 67.362 4.128 -11.652 26 1HB ARG 4 2HB ARG 4 68.660 5.474 -13.567 27 2HB ARG 4 1HB ARG 4 69.595 6.038 -12.183 28 1HG ARG 4 2HG ARG 4 69.293 3.276 -11.773 29 2HG ARG 4 1HG ARG 4 69.643 3.444 -13.496 30 1HD ARG 4 2HD ARG 4 71.326 5.203 -11.859 31 2HD ARG 4 1HD ARG 4 71.552 3.488 -11.465 32 HE ARG 4 HE ARG 4 72.092 4.760 -14.080 33 1HH1 ARG 4 1HH2 ARG 4 71.644 1.826 -12.255 34 2HH1 ARG 4 2HH2 ARG 4 72.539 0.859 -13.376 35 1HH2 ARG 4 1HH1 ARG 4 73.214 3.450 -15.550 36 2HH2 ARG 4 2HH1 ARG 4 73.415 1.763 -15.215 37 H CYS 5 H CYS 5 66.302 4.883 -9.577 38 HA CYS 5 HA CYS 5 68.355 5.981 -7.717 39 1HB CYS 5 2HB CYS 5 67.045 7.894 -8.381 40 2HB CYS 5 1HB CYS 5 65.538 7.002 -8.167 41 HA PRO 6 HA PRO 6 66.400 2.375 -5.828 42 1HB PRO 6 2HB PRO 6 68.577 1.627 -4.360 43 2HB PRO 6 1HB PRO 6 68.394 1.241 -6.082 44 1HG PRO 6 2HG PRO 6 70.093 3.299 -4.786 45 2HG PRO 6 1HG PRO 6 70.359 2.386 -6.279 46 1HD PRO 6 2HD PRO 6 69.455 5.029 -6.114 47 2HD PRO 6 1HD PRO 6 69.364 3.988 -7.548 48 H GLY 7 H GLY 7 68.292 4.883 -4.100 49 1HA GLY 7 2HA GLY 7 66.942 4.191 -1.574 50 2HA GLY 7 1HA GLY 7 68.212 5.394 -1.762 51 H CYS 8 H CYS 8 64.918 5.010 -3.196 52 HA CYS 8 HA CYS 8 64.010 7.437 -1.823 53 1HB CYS 8 2HB CYS 8 63.674 8.684 -3.971 54 2HB CYS 8 1HB CYS 8 65.372 8.401 -3.584 55 H GLY 9 H GLY 9 61.696 7.935 -2.406 56 1HA GLY 9 2HA GLY 9 59.496 7.288 -2.958 57 2HA GLY 9 1HA GLY 9 60.192 6.104 -4.068 58 H GLN 10 H GLN 10 59.988 6.617 -0.524 59 HA GLN 10 HA GLN 10 59.046 3.822 -0.223 60 1HB GLN 10 2HB GLN 10 60.790 3.630 1.656 61 2HB GLN 10 1HB GLN 10 61.416 3.606 0.007 62 1HG GLN 10 2HG GLN 10 61.996 5.983 0.156 63 2HG GLN 10 1HG GLN 10 61.264 6.086 1.756 64 1HE2 GLN 10 1HE2 GLN 10 63.581 3.770 0.233 65 2HE2 GLN 10 2HE2 GLN 10 64.701 3.861 1.503 66 H GLY 11 H GLY 11 57.864 6.613 0.197 67 1HA GLY 11 2HA GLY 11 56.944 6.114 2.981 68 2HA GLY 11 1HA GLY 11 57.528 7.727 2.568 69 H VAL 12 H VAL 12 55.285 5.287 1.204 70 HA VAL 12 HA VAL 12 53.442 7.550 0.510 71 HB VAL 12 HB VAL 12 52.606 5.953 -1.234 72 1HG1 VAL 12 1HG1 VAL 12 54.319 7.590 -1.831 73 2HG1 VAL 12 2HG1 VAL 12 54.655 6.067 -2.655 74 3HG1 VAL 12 3HG1 VAL 12 55.589 6.522 -1.231 75 1HG2 VAL 12 1HG2 VAL 12 53.489 3.933 0.178 76 2HG2 VAL 12 2HG2 VAL 12 55.022 4.251 -0.636 77 3HG2 VAL 12 3HG2 VAL 12 53.590 3.847 -1.581 78 H GLN 13 H GLN 13 53.750 5.182 2.841 79 HA GLN 13 HA GLN 13 51.314 3.806 2.987 80 1HB GLN 13 2HB GLN 13 53.478 3.910 4.507 81 2HB GLN 13 1HB GLN 13 52.525 5.071 5.432 82 1HG GLN 13 2HG GLN 13 50.785 3.464 5.825 83 2HG GLN 13 1HG GLN 13 51.489 2.325 4.676 84 1HE2 GLN 13 1HE2 GLN 13 50.980 1.823 7.549 85 2HE2 GLN 13 2HE2 GLN 13 52.492 1.489 8.244 86 H ALA 14 H ALA 14 52.005 7.105 4.184 87 HA ALA 14 HA ALA 14 49.061 7.528 4.518 88 1HB ALA 14 1HB ALA 14 50.470 7.733 6.537 89 2HB ALA 14 2HB ALA 14 49.780 9.295 6.100 90 3HB ALA 14 3HB ALA 14 51.467 8.945 5.727 91 H GLY 15 H GLY 15 50.737 7.787 1.976 92 1HA GLY 15 2HA GLY 15 50.039 10.637 1.396 93 2HA GLY 15 1HA GLY 15 51.533 9.914 0.795 94 H CYS 16 H CYS 16 48.015 9.269 0.801 95 HA CYS 16 HA CYS 16 48.303 7.855 -1.791 96 1HB CYS 16 2HB CYS 16 46.217 8.139 0.364 97 2HB CYS 16 1HB CYS 16 45.761 7.534 -1.226 98 HA PRO 17 HA PRO 17 46.803 11.364 -4.054 99 1HB PRO 17 2HB PRO 17 45.767 10.092 -6.244 100 2HB PRO 17 1HB PRO 17 47.510 10.283 -5.968 101 1HG PRO 17 2HG PRO 17 45.776 7.903 -5.532 102 2HG PRO 17 1HG PRO 17 47.443 7.994 -6.120 103 1HD PRO 17 2HD PRO 17 46.756 7.290 -3.563 104 2HD PRO 17 1HD PRO 17 48.320 8.007 -4.014 105 H GLY 18 H GLY 18 44.597 8.586 -3.738 106 1HA GLY 18 2HA GLY 18 42.437 10.245 -2.746 107 2HA GLY 18 1HA GLY 18 42.134 9.700 -4.397 108 H GLY 19 H GLY 19 43.413 8.246 -1.408 109 1HA GLY 19 2HA GLY 19 41.644 6.516 -0.483 110 2HA GLY 19 1HA GLY 19 41.944 5.743 -2.047 111 H CYS 20 H CYS 20 42.725 5.243 0.990 112 HA CYS 20 HA CYS 20 45.528 4.380 0.359 113 1HB CYS 20 2HB CYS 20 44.673 6.435 2.107 114 2HB CYS 20 1HB CYS 20 45.109 5.078 3.155 115 H VAL 21 H VAL 21 46.211 2.645 2.020 116 HA VAL 21 HA VAL 21 44.095 0.630 2.231 117 HB VAL 21 HB VAL 21 46.459 0.205 1.555 118 1HG1 VAL 21 1HG1 VAL 21 47.680 0.011 4.121 119 2HG1 VAL 21 2HG1 VAL 21 47.007 1.635 3.976 120 3HG1 VAL 21 3HG1 VAL 21 48.151 1.042 2.772 121 1HG2 VAL 21 1HG2 VAL 21 44.860 -1.472 2.811 122 2HG2 VAL 21 2HG2 VAL 21 46.043 -1.313 4.109 123 3HG2 VAL 21 3HG2 VAL 21 46.544 -1.909 2.525 124 H GLU 22 H GLU 22 43.233 2.696 3.830 125 HA GLU 22 HA GLU 22 43.844 1.851 6.611 126 1HB GLU 22 2HB GLU 22 43.362 4.385 5.227 127 2HB GLU 22 1HB GLU 22 42.331 4.206 6.646 128 1HG GLU 22 2HG GLU 22 44.538 3.445 7.840 129 2HG GLU 22 1HG GLU 22 45.338 4.255 6.493 130 H GLU 23 H GLU 23 42.250 0.082 5.258 131 HA GLU 23 HA GLU 23 40.133 -0.936 5.187 132 1HB GLU 23 2HB GLU 23 40.644 0.175 7.778 133 2HB GLU 23 1HB GLU 23 38.922 0.367 7.436 134 1HG GLU 23 2HG GLU 23 38.576 -1.926 7.214 135 2HG GLU 23 1HG GLU 23 40.260 -2.233 6.788 136 H GLU 24 H GLU 24 40.187 0.863 3.298 137 HA GLU 24 HA GLU 24 38.544 3.177 3.437 138 1HB GLU 24 2HB GLU 24 38.516 2.862 0.916 139 2HB GLU 24 1HB GLU 24 40.123 2.788 1.642 140 1HG GLU 24 2HG GLU 24 38.798 0.182 1.608 141 2HG GLU 24 1HG GLU 24 38.975 0.855 -0.008 142 H ASP 25 H ASP 25 37.469 -0.034 3.761 143 HA ASP 25 HA ASP 25 34.943 0.182 2.321 144 1HB ASP 25 2HB ASP 25 36.168 -1.692 4.360 145 2HB ASP 25 1HB ASP 25 34.514 -1.927 3.792 146 H GLY 26 H GLY 26 36.078 1.060 5.539 147 1HA GLY 26 2HA GLY 26 34.894 2.515 7.037 148 2HA GLY 26 1HA GLY 26 33.426 2.247 6.096 149 H GLY 27 H GLY 27 33.068 -0.453 6.102 150 1HA GLY 27 2HA GLY 27 33.587 -1.773 8.592 151 2HA GLY 27 1HA GLY 27 32.007 -0.993 8.669 152 H SER 28 H SER 28 30.670 -2.792 8.544 153 HA SER 28 HA SER 28 30.511 -4.116 5.921 154 1HB SER 28 2HB SER 28 32.061 -5.619 6.809 155 2HB SER 28 1HB SER 28 31.477 -5.418 8.454 156 HG SER 28 HG SER 28 30.462 -6.995 6.346 157 HA PRO 29 HA PRO 29 26.635 -5.420 8.385 158 1HB PRO 29 2HB PRO 29 26.466 -4.789 11.049 159 2HB PRO 29 1HB PRO 29 27.143 -6.318 10.452 160 1HG PRO 29 2HG PRO 29 28.548 -3.854 11.369 161 2HG PRO 29 1HG PRO 29 28.956 -5.555 11.651 162 1HD PRO 29 2HD PRO 29 30.220 -4.043 9.792 163 2HD PRO 29 1HD PRO 29 29.983 -5.793 9.611 164 H ALA 30 H ALA 30 28.134 -2.370 9.403 165 HA ALA 30 HA ALA 30 25.513 -0.995 9.347 166 1HB ALA 30 1HB ALA 30 27.123 -0.708 11.240 167 2HB ALA 30 2HB ALA 30 26.757 0.813 10.426 168 3HB ALA 30 3HB ALA 30 28.280 -0.015 10.102 169 H GLU 31 H GLU 31 26.098 -1.739 6.801 170 HA GLU 31 HA GLU 31 27.653 0.307 5.400 171 1HB GLU 31 2HB GLU 31 27.735 -1.961 4.588 172 2HB GLU 31 1HB GLU 31 25.976 -2.072 4.568 173 1HG GLU 31 2HG GLU 31 26.423 -1.672 2.318 174 2HG GLU 31 1HG GLU 31 26.147 -0.037 2.906 175 H GLY 32 H GLY 32 24.207 -0.599 5.716 176 1HA GLY 32 2HA GLY 32 22.405 1.045 5.725 177 2HA GLY 32 1HA GLY 32 23.486 2.175 4.909 178 H CYS 33 H CYS 33 22.446 -1.163 4.172 179 HA CYS 33 HA CYS 33 22.245 -0.545 1.318 180 1HB CYS 33 2HB CYS 33 22.674 -2.780 2.895 181 2HB CYS 33 1HB CYS 33 21.017 -3.015 2.339 182 H ALA 34 H ALA 34 20.450 0.498 0.499 183 HA ALA 34 HA ALA 34 17.954 0.663 2.018 184 1HB ALA 34 1HB ALA 34 18.937 2.491 0.635 185 2HB ALA 34 2HB ALA 34 17.292 2.096 0.134 186 3HB ALA 34 3HB ALA 34 18.663 1.518 -0.811 187 H GLU 35 H GLU 35 19.154 -1.235 -0.676 188 HA GLU 35 HA GLU 35 16.554 -2.213 -1.534 189 1HB GLU 35 2HB GLU 35 19.452 -2.847 -2.075 190 2HB GLU 35 1HB GLU 35 18.177 -3.880 -2.715 191 1HG GLU 35 2HG GLU 35 18.533 -2.325 -4.450 192 2HG GLU 35 1HG GLU 35 17.120 -1.685 -3.615 193 H ALA 36 H ALA 36 15.773 -4.383 -1.231 194 HA ALA 36 HA ALA 36 16.516 -5.565 1.386 195 1HB ALA 36 1HB ALA 36 14.322 -6.098 -0.639 196 2HB ALA 36 2HB ALA 36 14.173 -5.145 0.837 197 3HB ALA 36 3HB ALA 36 14.436 -6.887 0.933 198 H GLU 37 H GLU 37 16.342 -6.574 -2.057 199 HA GLU 37 HA GLU 37 17.291 -9.261 -1.486 200 1HB GLU 37 2HB GLU 37 15.848 -8.316 -3.440 201 2HB GLU 37 1HB GLU 37 17.400 -7.861 -4.155 202 1HG GLU 37 2HG GLU 37 18.131 -10.122 -4.287 203 2HG GLU 37 1HG GLU 37 16.869 -10.681 -3.185 204 H GLY 38 H GLY 38 18.838 -6.201 -2.284 205 1HA GLY 38 2HA GLY 38 21.337 -7.303 -3.195 206 2HA GLY 38 1HA GLY 38 21.089 -5.644 -2.662 207 H CYS 39 H CYS 39 20.142 -6.455 0.047 208 HA CYS 39 HA CYS 39 22.689 -7.616 1.144 209 1HB CYS 39 2HB CYS 39 21.226 -5.096 1.960 210 2HB CYS 39 1HB CYS 39 22.538 -5.813 2.891 211 H LEU 40 H LEU 40 19.212 -7.022 1.740 212 HA LEU 40 HA LEU 40 19.219 -8.279 4.342 213 1HB LEU 40 2HB LEU 40 17.432 -6.893 2.574 214 2HB LEU 40 1HB LEU 40 16.634 -8.347 3.172 215 HG LEU 40 HG LEU 40 18.087 -6.415 4.995 216 1HD1 LEU 40 1HD1 LEU 40 15.306 -6.356 3.880 217 2HD1 LEU 40 2HD1 LEU 40 16.384 -5.015 4.271 218 3HD1 LEU 40 3HD1 LEU 40 15.546 -5.879 5.560 219 1HD2 LEU 40 1HD2 LEU 40 17.725 -8.136 6.425 220 2HD2 LEU 40 2HD2 LEU 40 16.652 -8.954 5.288 221 3HD2 LEU 40 3HD2 LEU 40 16.022 -7.691 6.345 222 H ARG 41 H ARG 41 20.534 -10.220 3.219 223 HA ARG 41 HA ARG 41 18.558 -12.286 2.390 224 1HB ARG 41 2HB ARG 41 20.313 -11.535 0.718 225 2HB ARG 41 1HB ARG 41 21.536 -12.195 1.813 226 1HG ARG 41 2HG ARG 41 20.896 -13.795 0.006 227 2HG ARG 41 1HG ARG 41 20.579 -14.421 1.621 228 1HD ARG 41 2HD ARG 41 18.394 -14.695 1.109 229 2HD ARG 41 1HD ARG 41 18.243 -12.977 0.695 230 HE ARG 41 HE ARG 41 19.468 -13.807 -1.529 231 1HH1 ARG 41 1HH2 ARG 41 16.959 -15.407 0.304 232 2HH1 ARG 41 2HH2 ARG 41 16.370 -16.280 -1.069 233 1HH2 ARG 41 1HH1 ARG 41 18.666 -14.952 -3.297 234 2HH2 ARG 41 2HH1 ARG 41 17.313 -16.014 -3.098 235 H ARG 42 H ARG 42 18.370 -12.330 4.908 236 HA ARG 42 HA ARG 42 20.143 -14.473 5.899 237 1HB ARG 42 2HB ARG 42 19.696 -11.727 7.032 238 2HB ARG 42 1HB ARG 42 20.055 -13.066 8.124 239 1HG ARG 42 2HG ARG 42 22.073 -13.586 6.700 240 2HG ARG 42 1HG ARG 42 21.756 -12.099 5.806 241 1HD ARG 42 2HD ARG 42 22.609 -10.795 7.463 242 2HD ARG 42 1HD ARG 42 21.779 -11.716 8.734 243 HE ARG 42 HE ARG 42 23.690 -13.496 7.860 244 1HH1 ARG 42 1HH2 ARG 42 23.774 -10.161 8.877 245 2HH1 ARG 42 2HH2 ARG 42 25.404 -10.255 9.456 246 1HH2 ARG 42 1HH1 ARG 42 25.803 -13.614 8.645 247 2HH2 ARG 42 2HH1 ARG 42 26.555 -12.209 9.320 248 H GLU 43 H GLU 43 17.500 -14.697 4.938 249 HA GLU 43 HA GLU 43 15.503 -14.548 7.001 250 1HB GLU 43 2HB GLU 43 14.239 -16.000 5.347 251 2HB GLU 43 1HB GLU 43 14.927 -14.533 4.642 252 1HG GLU 43 2HG GLU 43 16.784 -16.817 4.573 253 2HG GLU 43 1HG GLU 43 15.301 -17.094 3.658 254 H GLY 44 H GLY 44 14.714 -16.177 8.367 255 1HA GLY 44 2HA GLY 44 16.624 -18.261 9.109 256 2HA GLY 44 1HA GLY 44 15.059 -17.973 9.868 257 H GLN 45 HN GLN 45 16.193 -18.980 6.607 258 HA GLN 45 HA GLN 45 14.166 -21.187 6.723 259 1HB GLN 45 2HB GLN 45 15.115 -19.430 4.438 260 2HB GLN 45 1HB GLN 45 14.070 -20.836 4.217 261 1HG GLN 45 2HG GLN 45 12.662 -19.607 6.142 262 2HG GLN 45 1HG GLN 45 13.449 -18.186 5.441 263 1HE2 GLN 45 1HE2 GLN 45 12.981 -17.663 3.199 264 2HE2 GLN 45 2HE2 GLN 45 11.642 -18.327 2.397 Start of MODEL 9 1 1H ALA 1 1HT ALA 1 39.672 21.759 -34.231 2 2H ALA 1 2HT ALA 1 38.923 21.601 -32.716 3 3H ALA 1 3HT ALA 1 39.587 20.239 -33.486 4 HA ALA 1 HA ALA 1 41.391 22.484 -32.940 5 1HB ALA 1 1HB ALA 1 40.132 20.624 -30.907 6 2HB ALA 1 2HB ALA 1 40.169 22.389 -30.884 7 3HB ALA 1 3HB ALA 1 41.650 21.472 -30.606 8 H LEU 2 H LEU 2 43.530 21.383 -32.187 9 HA LEU 2 HA LEU 2 43.817 18.569 -33.034 10 1HB LEU 2 2HB LEU 2 44.350 20.852 -34.691 11 2HB LEU 2 1HB LEU 2 45.877 20.048 -34.334 12 HG LEU 2 HG LEU 2 44.104 17.947 -34.868 13 1HD1 LEU 2 1HD1 LEU 2 42.435 19.367 -35.830 14 2HD1 LEU 2 2HD1 LEU 2 43.297 18.636 -37.184 15 3HD1 LEU 2 3HD1 LEU 2 43.643 20.301 -36.714 16 1HD2 LEU 2 1HD2 LEU 2 45.494 17.623 -36.843 17 2HD2 LEU 2 2HD2 LEU 2 46.511 18.188 -35.518 18 3HD2 LEU 2 3HD2 LEU 2 46.019 19.306 -36.791 19 H ALA 3 H ALA 3 44.153 19.241 -30.453 20 HA ALA 3 HA ALA 3 47.022 19.840 -30.017 21 1HB ALA 3 1HB ALA 3 45.224 21.169 -28.873 22 2HB ALA 3 2HB ALA 3 46.308 20.363 -27.740 23 3HB ALA 3 3HB ALA 3 44.706 19.693 -28.057 24 H ARG 4 H ARG 4 47.966 17.782 -30.419 25 HA ARG 4 HA ARG 4 46.964 15.263 -29.600 26 1HB ARG 4 2HB ARG 4 49.455 14.645 -29.732 27 2HB ARG 4 1HB ARG 4 48.759 15.381 -31.173 28 1HG ARG 4 2HG ARG 4 49.873 17.411 -30.835 29 2HG ARG 4 1HG ARG 4 50.035 17.151 -29.099 30 1HD ARG 4 2HD ARG 4 52.228 16.756 -29.859 31 2HD ARG 4 1HD ARG 4 51.554 15.116 -29.837 32 HE ARG 4 HE ARG 4 51.519 15.127 -32.206 33 1HH1 ARG 4 1HH2 ARG 4 52.022 18.322 -30.936 34 2HH1 ARG 4 2HH2 ARG 4 52.488 18.985 -32.458 35 1HH2 ARG 4 1HH1 ARG 4 52.068 16.019 -34.190 36 2HH2 ARG 4 2HH1 ARG 4 52.472 17.695 -34.304 37 H CYS 5 H CYS 5 46.301 14.962 -27.489 38 HA CYS 5 HA CYS 5 48.294 15.558 -25.327 39 1HB CYS 5 2HB CYS 5 46.369 16.150 -23.929 40 2HB CYS 5 1HB CYS 5 46.331 17.097 -25.412 41 HA PRO 6 HA PRO 6 47.804 11.247 -24.454 42 1HB PRO 6 2HB PRO 6 49.100 11.184 -22.047 43 2HB PRO 6 1HB PRO 6 49.950 11.343 -23.597 44 1HG PRO 6 2HG PRO 6 49.342 13.387 -21.549 45 2HG PRO 6 1HG PRO 6 50.729 13.257 -22.641 46 1HD PRO 6 2HD PRO 6 48.565 14.968 -22.974 47 2HD PRO 6 1HD PRO 6 49.711 14.492 -24.249 48 H GLY 7 H GLY 7 45.728 10.620 -23.923 49 1HA GLY 7 2HA GLY 7 43.739 10.362 -22.697 50 2HA GLY 7 1HA GLY 7 44.837 10.137 -21.338 51 H CYS 8 H CYS 8 43.830 12.979 -23.301 52 HA CYS 8 HA CYS 8 43.349 14.398 -20.703 53 1HB CYS 8 2HB CYS 8 44.283 16.274 -21.678 54 2HB CYS 8 1HB CYS 8 45.117 15.043 -22.619 55 H GLY 9 H GLY 9 41.741 16.466 -21.474 56 1HA GLY 9 2HA GLY 9 39.669 17.036 -22.593 57 2HA GLY 9 1HA GLY 9 39.507 15.350 -23.084 58 H GLN 10 H GLN 10 40.256 16.459 -19.811 59 HA GLN 10 HA GLN 10 39.269 15.621 -17.800 60 1HB GLN 10 2HB GLN 10 37.085 16.993 -17.577 61 2HB GLN 10 1HB GLN 10 38.579 17.867 -17.895 62 1HG GLN 10 2HG GLN 10 37.146 17.004 -20.337 63 2HG GLN 10 1HG GLN 10 36.263 18.167 -19.352 64 1HE2 GLN 10 1HE2 GLN 10 37.296 20.302 -18.969 65 2HE2 GLN 10 2HE2 GLN 10 38.553 20.848 -19.969 66 H GLY 11 H GLY 11 39.004 13.407 -19.306 67 1HA GLY 11 2HA GLY 11 36.194 12.555 -18.756 68 2HA GLY 11 1HA GLY 11 36.938 12.160 -20.308 69 H VAL 12 H VAL 12 38.127 12.047 -16.927 70 HA VAL 12 HA VAL 12 39.129 9.277 -17.480 71 HB VAL 12 HB VAL 12 40.667 11.234 -16.854 72 1HG1 VAL 12 1HG1 VAL 12 40.659 12.116 -14.681 73 2HG1 VAL 12 2HG1 VAL 12 39.734 10.761 -14.032 74 3HG1 VAL 12 3HG1 VAL 12 38.937 11.973 -15.033 75 1HG2 VAL 12 1HG2 VAL 12 41.416 8.923 -16.643 76 2HG2 VAL 12 2HG2 VAL 12 40.599 8.768 -15.089 77 3HG2 VAL 12 3HG2 VAL 12 41.984 9.846 -15.253 78 H GLN 13 H GLN 13 36.552 10.791 -15.941 79 HA GLN 13 HA GLN 13 36.446 9.255 -13.497 80 1HB GLN 13 2HB GLN 13 34.446 10.874 -15.042 81 2HB GLN 13 1HB GLN 13 34.122 10.214 -13.447 82 1HG GLN 13 2HG GLN 13 36.535 11.450 -13.048 83 2HG GLN 13 1HG GLN 13 35.776 12.524 -14.231 84 1HE2 GLN 13 1HE2 GLN 13 35.954 11.861 -10.920 85 2HE2 GLN 13 2HE2 GLN 13 34.539 12.658 -10.423 86 H ALA 14 H ALA 14 36.800 7.087 -14.528 87 HA ALA 14 HA ALA 14 34.273 5.975 -15.722 88 1HB ALA 14 1HB ALA 14 37.032 4.791 -16.029 89 2HB ALA 14 2HB ALA 14 36.530 6.150 -17.036 90 3HB ALA 14 3HB ALA 14 35.635 4.632 -17.095 91 H GLY 15 H GLY 15 34.220 3.458 -15.294 92 1HA GLY 15 2HA GLY 15 35.344 2.758 -12.627 93 2HA GLY 15 1HA GLY 15 33.593 2.676 -12.830 94 H CYS 16 H CYS 16 32.704 0.978 -14.076 95 HA CYS 16 HA CYS 16 34.516 -1.321 -14.506 96 1HB CYS 16 2HB CYS 16 31.542 -1.170 -15.036 97 2HB CYS 16 1HB CYS 16 32.497 -2.573 -14.557 98 HA PRO 17 HA PRO 17 34.761 -0.656 -18.858 99 1HB PRO 17 2HB PRO 17 35.292 -3.208 -19.704 100 2HB PRO 17 1HB PRO 17 36.494 -2.200 -18.874 101 1HG PRO 17 2HG PRO 17 34.831 -4.424 -17.825 102 2HG PRO 17 1HG PRO 17 36.491 -3.961 -17.415 103 1HD PRO 17 2HD PRO 17 34.288 -3.398 -15.855 104 2HD PRO 17 1HD PRO 17 35.814 -2.487 -15.808 105 H GLY 18 H GLY 18 32.147 -0.503 -18.300 106 1HA GLY 18 2HA GLY 18 30.049 -0.784 -19.318 107 2HA GLY 18 1HA GLY 18 30.847 -1.726 -20.575 108 H GLY 19 H GLY 19 31.525 -2.946 -17.449 109 1HA GLY 19 2HA GLY 19 29.178 -4.756 -17.440 110 2HA GLY 19 1HA GLY 19 30.772 -5.491 -17.646 111 H CYS 20 H CYS 20 28.522 -4.571 -15.340 112 HA CYS 20 HA CYS 20 30.474 -5.037 -13.163 113 1HB CYS 20 2HB CYS 20 29.861 -2.471 -14.026 114 2HB CYS 20 1HB CYS 20 28.788 -2.709 -12.643 115 H VAL 21 H VAL 21 29.460 -5.946 -11.348 116 HA VAL 21 HA VAL 21 26.500 -5.866 -11.140 117 HB VAL 21 HB VAL 21 27.157 -7.719 -12.713 118 1HG1 VAL 21 1HG1 VAL 21 29.009 -8.294 -10.524 119 2HG1 VAL 21 2HG1 VAL 21 29.060 -8.808 -12.210 120 3HG1 VAL 21 3HG1 VAL 21 28.100 -9.714 -11.042 121 1HG2 VAL 21 1HG2 VAL 21 25.913 -9.542 -11.484 122 2HG2 VAL 21 2HG2 VAL 21 25.087 -7.984 -11.503 123 3HG2 VAL 21 3HG2 VAL 21 25.940 -8.512 -10.052 124 H GLU 22 H GLU 22 28.405 -4.714 -9.412 125 HA GLU 22 HA GLU 22 28.421 -6.518 -7.047 126 1HB GLU 22 2HB GLU 22 30.231 -4.431 -8.159 127 2HB GLU 22 1HB GLU 22 30.138 -4.544 -6.405 128 1HG GLU 22 2HG GLU 22 30.326 -7.197 -7.179 129 2HG GLU 22 1HG GLU 22 31.385 -6.379 -8.326 130 H GLU 23 H GLU 23 26.983 -3.661 -8.345 131 HA GLU 23 HA GLU 23 25.512 -2.069 -7.441 132 1HB GLU 23 2HB GLU 23 25.034 -4.579 -6.294 133 2HB GLU 23 1HB GLU 23 25.069 -3.475 -4.918 134 1HG GLU 23 2HG GLU 23 22.790 -3.537 -5.726 135 2HG GLU 23 1HG GLU 23 23.471 -1.976 -6.184 136 H GLU 24 H GLU 24 27.277 -0.525 -7.124 137 HA GLU 24 HA GLU 24 28.733 -0.432 -4.609 138 1HB GLU 24 2HB GLU 24 28.392 1.629 -6.805 139 2HB GLU 24 1HB GLU 24 29.666 1.609 -5.587 140 1HG GLU 24 2HG GLU 24 30.683 -0.323 -6.510 141 2HG GLU 24 1HG GLU 24 29.256 -0.727 -7.460 142 H ASP 25 H ASP 25 26.038 -0.439 -3.875 143 HA ASP 25 HA ASP 25 25.467 2.421 -3.175 144 1HB ASP 25 2HB ASP 25 23.919 0.709 -4.579 145 2HB ASP 25 1HB ASP 25 23.390 0.295 -2.951 146 H GLY 26 H GLY 26 27.193 1.800 -1.418 147 1HA GLY 26 2HA GLY 26 26.157 1.782 1.126 148 2HA GLY 26 1HA GLY 26 26.249 0.063 0.745 149 H GLY 27 H GLY 27 28.342 -0.883 0.380 150 1HA GLY 27 2HA GLY 27 30.821 -0.406 0.132 151 2HA GLY 27 1HA GLY 27 30.604 0.794 1.403 152 H SER 28 H SER 28 29.252 -0.362 3.350 153 HA SER 28 HA SER 28 30.705 -2.920 3.962 154 1HB SER 28 2HB SER 28 30.045 -0.565 5.759 155 2HB SER 28 1HB SER 28 30.839 -2.048 6.284 156 HG SER 28 HG SER 28 32.489 -1.565 4.720 157 HA PRO 29 HA PRO 29 26.789 -4.645 4.975 158 1HB PRO 29 2HB PRO 29 27.371 -6.170 7.192 159 2HB PRO 29 1HB PRO 29 27.842 -6.633 5.544 160 1HG PRO 29 2HG PRO 29 29.463 -5.322 7.678 161 2HG PRO 29 1HG PRO 29 29.917 -6.611 6.550 162 1HD PRO 29 2HD PRO 29 30.677 -4.054 6.149 163 2HD PRO 29 1HD PRO 29 30.291 -5.151 4.804 164 H ALA 30 H ALA 30 28.527 -2.964 7.548 165 HA ALA 30 HA ALA 30 26.028 -2.552 9.073 166 1HB ALA 30 1HB ALA 30 27.481 -1.882 10.820 167 2HB ALA 30 2HB ALA 30 28.784 -1.491 9.695 168 3HB ALA 30 3HB ALA 30 28.357 -3.176 10.005 169 H GLU 31 H GLU 31 26.997 -1.198 6.353 170 HA GLU 31 HA GLU 31 27.237 1.614 7.037 171 1HB GLU 31 2HB GLU 31 28.325 0.522 5.102 172 2HB GLU 31 1HB GLU 31 26.747 0.163 4.408 173 1HG GLU 31 2HG GLU 31 27.538 2.153 3.315 174 2HG GLU 31 1HG GLU 31 26.302 2.680 4.458 175 H GLY 32 H GLY 32 24.743 -0.337 5.411 176 1HA GLY 32 2HA GLY 32 22.380 0.171 6.336 177 2HA GLY 32 1HA GLY 32 22.773 1.840 5.923 178 H CYS 33 H CYS 33 22.093 -1.343 4.587 179 HA CYS 33 HA CYS 33 22.342 -0.529 1.784 180 1HB CYS 33 2HB CYS 33 20.835 -2.906 2.936 181 2HB CYS 33 1HB CYS 33 21.573 -2.767 1.343 182 H ALA 34 H ALA 34 20.795 0.596 0.666 183 HA ALA 34 HA ALA 34 18.186 1.174 1.872 184 1HB ALA 34 1HB ALA 34 19.274 1.742 -0.910 185 2HB ALA 34 2HB ALA 34 19.594 2.762 0.497 186 3HB ALA 34 3HB ALA 34 17.946 2.582 -0.111 187 H GLU 35 H GLU 35 19.474 -1.261 -0.244 188 HA GLU 35 HA GLU 35 16.751 -1.957 -1.256 189 1HB GLU 35 2HB GLU 35 19.393 -1.936 -2.335 190 2HB GLU 35 1HB GLU 35 18.889 -3.622 -2.251 191 1HG GLU 35 2HG GLU 35 17.068 -1.498 -3.386 192 2HG GLU 35 1HG GLU 35 18.274 -2.295 -4.392 193 H ALA 36 H ALA 36 16.257 -4.355 -1.232 194 HA ALA 36 HA ALA 36 17.107 -5.589 1.363 195 1HB ALA 36 1HB ALA 36 14.778 -6.092 -0.530 196 2HB ALA 36 2HB ALA 36 14.711 -5.175 0.976 197 3HB ALA 36 3HB ALA 36 15.016 -6.911 1.015 198 H GLU 37 H GLU 37 17.142 -6.122 -2.144 199 HA GLU 37 HA GLU 37 17.868 -8.938 -1.946 200 1HB GLU 37 2HB GLU 37 17.149 -6.968 -3.931 201 2HB GLU 37 1HB GLU 37 18.589 -7.838 -4.465 202 1HG GLU 37 2HG GLU 37 17.477 -9.958 -4.300 203 2HG GLU 37 1HG GLU 37 16.124 -9.260 -3.414 204 H GLY 38 H GLY 38 19.632 -5.885 -2.248 205 1HA GLY 38 2HA GLY 38 22.183 -7.150 -2.842 206 2HA GLY 38 1HA GLY 38 21.954 -5.461 -2.382 207 H CYS 39 H CYS 39 20.596 -6.024 0.141 208 HA CYS 39 HA CYS 39 22.988 -6.809 1.726 209 1HB CYS 39 2HB CYS 39 21.168 -4.756 1.861 210 2HB CYS 39 1HB CYS 39 20.554 -5.862 3.086 211 H LEU 40 H LEU 40 19.677 -7.913 1.065 212 HA LEU 40 HA LEU 40 18.548 -9.878 1.695 213 1HB LEU 40 2HB LEU 40 21.396 -10.413 1.533 214 2HB LEU 40 1HB LEU 40 20.668 -11.418 2.788 215 HG LEU 40 HG LEU 40 19.396 -11.163 0.059 216 1HD1 LEU 40 1HD1 LEU 40 20.651 -13.007 -0.747 217 2HD1 LEU 40 2HD1 LEU 40 21.272 -13.390 0.858 218 3HD1 LEU 40 3HD1 LEU 40 21.855 -11.960 0.008 219 1HD2 LEU 40 1HD2 LEU 40 18.556 -13.451 0.738 220 2HD2 LEU 40 2HD2 LEU 40 17.985 -12.138 1.768 221 3HD2 LEU 40 3HD2 LEU 40 19.295 -13.186 2.317 222 H ARG 41 H ARG 41 18.722 -11.565 3.828 223 HA ARG 41 HA ARG 41 18.774 -9.799 6.222 224 1HB ARG 41 2HB ARG 41 16.592 -10.967 4.961 225 2HB ARG 41 1HB ARG 41 16.935 -12.076 6.292 226 1HG ARG 41 2HG ARG 41 17.115 -9.857 7.709 227 2HG ARG 41 1HG ARG 41 16.159 -9.171 6.399 228 1HD ARG 41 2HD ARG 41 14.632 -11.280 6.765 229 2HD ARG 41 1HD ARG 41 15.399 -11.329 8.360 230 HE ARG 41 HE ARG 41 13.665 -9.144 7.333 231 1HH1 ARG 41 1HH2 ARG 41 15.913 -10.267 9.754 232 2HH1 ARG 41 2HH2 ARG 41 15.329 -9.180 10.950 233 1HH2 ARG 41 1HH1 ARG 41 12.941 -7.718 8.912 234 2HH2 ARG 41 2HH1 ARG 41 13.685 -7.711 10.465 235 H ARG 42 H ARG 42 20.992 -10.661 6.569 236 HA ARG 42 HA ARG 42 21.170 -13.534 7.247 237 1HB ARG 42 2HB ARG 42 22.830 -11.617 5.990 238 2HB ARG 42 1HB ARG 42 23.630 -12.053 7.501 239 1HG ARG 42 2HG ARG 42 22.494 -14.292 5.893 240 2HG ARG 42 1HG ARG 42 23.925 -13.497 5.236 241 1HD ARG 42 2HD ARG 42 23.755 -14.534 8.092 242 2HD ARG 42 1HD ARG 42 24.479 -15.440 6.748 243 HE ARG 42 HE ARG 42 25.613 -12.821 6.714 244 1HH1 ARG 42 1HH2 ARG 42 25.496 -15.612 8.770 245 2HH1 ARG 42 2HH2 ARG 42 27.073 -15.358 9.411 246 1HH2 ARG 42 1HH1 ARG 42 27.682 -12.492 7.556 247 2HH2 ARG 42 2HH1 ARG 42 28.316 -13.603 8.715 248 H GLU 43 H GLU 43 21.643 -10.322 8.670 249 HA GLU 43 HA GLU 43 21.826 -9.624 10.908 250 1HB GLU 43 2HB GLU 43 19.987 -11.918 10.753 251 2HB GLU 43 1HB GLU 43 20.681 -11.681 12.345 252 1HG GLU 43 2HG GLU 43 19.259 -9.997 12.701 253 2HG GLU 43 1HG GLU 43 19.988 -9.116 11.361 254 H GLY 44 H GLY 44 22.371 -10.923 13.259 255 1HA GLY 44 2HA GLY 44 24.268 -13.011 13.218 256 2HA GLY 44 1HA GLY 44 25.164 -11.488 13.064 257 H GLN 45 HN GLN 45 24.101 -9.734 14.719 258 HA GLN 45 HA GLN 45 23.523 -11.023 17.355 259 1HB GLN 45 2HB GLN 45 25.400 -9.718 18.389 260 2HB GLN 45 1HB GLN 45 25.972 -10.883 17.196 261 1HG GLN 45 2HG GLN 45 26.619 -9.246 15.700 262 2HG GLN 45 1HG GLN 45 25.330 -8.146 16.198 263 1HE2 GLN 45 1HE2 GLN 45 25.656 -6.913 18.209 264 2HE2 GLN 45 2HE2 GLN 45 27.225 -6.658 18.805 Start of MODEL 10 1 1H ALA 1 1HT ALA 1 36.956 -3.363 -24.115 2 2H ALA 1 2HT ALA 1 36.861 -4.759 -25.078 3 3H ALA 1 3HT ALA 1 35.504 -3.757 -24.894 4 HA ALA 1 HA ALA 1 36.326 -2.115 -26.291 5 1HB ALA 1 1HB ALA 1 38.768 -1.972 -26.728 6 2HB ALA 1 2HB ALA 1 39.020 -3.419 -25.753 7 3HB ALA 1 3HB ALA 1 38.427 -1.938 -24.998 8 H LEU 2 H LEU 2 35.750 -2.570 -28.391 9 HA LEU 2 HA LEU 2 37.090 -4.656 -29.931 10 1HB LEU 2 2HB LEU 2 35.162 -5.603 -28.367 11 2HB LEU 2 1HB LEU 2 34.123 -4.998 -29.658 12 HG LEU 2 HG LEU 2 36.262 -6.343 -30.933 13 1HD1 LEU 2 1HD1 LEU 2 36.606 -7.388 -28.645 14 2HD1 LEU 2 2HD1 LEU 2 36.268 -8.533 -29.944 15 3HD1 LEU 2 3HD1 LEU 2 34.994 -8.089 -28.808 16 1HD2 LEU 2 1HD2 LEU 2 33.857 -6.133 -31.633 17 2HD2 LEU 2 2HD2 LEU 2 33.441 -7.326 -30.402 18 3HD2 LEU 2 3HD2 LEU 2 34.483 -7.779 -31.751 19 H ALA 3 H ALA 3 36.469 -1.715 -30.118 20 HA ALA 3 HA ALA 3 35.739 -0.137 -31.711 21 1HB ALA 3 1HB ALA 3 37.402 -1.684 -32.871 22 2HB ALA 3 2HB ALA 3 36.302 -0.825 -33.947 23 3HB ALA 3 3HB ALA 3 36.013 -2.522 -33.563 24 H ARG 4 H ARG 4 34.243 -0.709 -34.142 25 HA ARG 4 HA ARG 4 32.008 -0.787 -34.857 26 1HB ARG 4 2HB ARG 4 31.945 -3.037 -32.813 27 2HB ARG 4 1HB ARG 4 30.889 -2.866 -34.214 28 1HG ARG 4 2HG ARG 4 33.826 -2.859 -34.733 29 2HG ARG 4 1HG ARG 4 33.101 -4.393 -34.261 30 1HD ARG 4 2HD ARG 4 32.150 -4.654 -36.311 31 2HD ARG 4 1HD ARG 4 31.462 -3.020 -36.263 32 HE ARG 4 HE ARG 4 33.395 -2.203 -37.384 33 1HH1 ARG 4 1HH2 ARG 4 33.823 -5.501 -36.314 34 2HH1 ARG 4 2HH2 ARG 4 35.269 -5.731 -37.221 35 1HH2 ARG 4 1HH1 ARG 4 35.292 -2.527 -38.542 36 2HH2 ARG 4 2HH1 ARG 4 36.106 -4.052 -38.472 37 H CYS 5 H CYS 5 29.814 -1.736 -33.015 38 HA CYS 5 HA CYS 5 29.695 0.600 -31.136 39 1HB CYS 5 2HB CYS 5 27.238 0.694 -31.866 40 2HB CYS 5 1HB CYS 5 28.416 1.206 -33.072 41 HA PRO 6 HA PRO 6 28.548 -2.693 -28.391 42 1HB PRO 6 2HB PRO 6 27.988 -1.145 -26.203 43 2HB PRO 6 1HB PRO 6 29.640 -1.521 -26.729 44 1HG PRO 6 2HG PRO 6 28.064 0.967 -27.073 45 2HG PRO 6 1HG PRO 6 29.803 0.753 -26.826 46 1HD PRO 6 2HD PRO 6 28.609 1.296 -29.255 47 2HD PRO 6 1HD PRO 6 30.217 0.563 -29.050 48 H GLY 7 H GLY 7 26.474 0.246 -28.166 49 1HA GLY 7 2HA GLY 7 24.122 -1.434 -27.611 50 2HA GLY 7 1HA GLY 7 24.148 0.327 -27.668 51 H CYS 8 H CYS 8 24.792 -2.353 -29.978 52 HA CYS 8 HA CYS 8 23.307 -0.760 -32.050 53 1HB CYS 8 2HB CYS 8 25.663 -2.487 -31.953 54 2HB CYS 8 1HB CYS 8 24.564 -2.936 -33.257 55 H GLY 9 H GLY 9 22.281 -2.751 -29.841 56 1HA GLY 9 2HA GLY 9 20.075 -3.811 -30.086 57 2HA GLY 9 1HA GLY 9 20.536 -4.288 -31.719 58 H GLN 10 H GLN 10 22.017 -4.678 -28.475 59 HA GLN 10 HA GLN 10 21.800 -7.580 -28.627 60 1HB GLN 10 2HB GLN 10 24.373 -7.779 -28.535 61 2HB GLN 10 1HB GLN 10 23.660 -7.377 -30.093 62 1HG GLN 10 2HG GLN 10 24.329 -5.121 -29.956 63 2HG GLN 10 1HG GLN 10 24.538 -5.196 -28.208 64 1HE2 GLN 10 1HE2 GLN 10 26.786 -4.444 -28.401 65 2HE2 GLN 10 2HE2 GLN 10 27.999 -5.481 -28.980 66 H GLY 11 H GLY 11 20.819 -5.869 -26.676 67 1HA GLY 11 2HA GLY 11 22.765 -5.874 -24.438 68 2HA GLY 11 1HA GLY 11 21.189 -5.080 -24.429 69 H VAL 12 H VAL 12 22.530 -8.391 -24.721 70 HA VAL 12 HA VAL 12 20.255 -9.340 -23.001 71 HB VAL 12 HB VAL 12 21.753 -10.816 -25.193 72 1HG1 VAL 12 1HG1 VAL 12 20.757 -12.323 -23.576 73 2HG1 VAL 12 2HG1 VAL 12 19.776 -12.349 -25.043 74 3HG1 VAL 12 3HG1 VAL 12 19.232 -11.442 -23.631 75 1HG2 VAL 12 1HG2 VAL 12 20.568 -9.300 -26.477 76 2HG2 VAL 12 2HG2 VAL 12 19.347 -9.039 -25.231 77 3HG2 VAL 12 3HG2 VAL 12 19.296 -10.494 -26.228 78 H GLN 13 H GLN 13 23.723 -9.303 -23.460 79 HA GLN 13 HA GLN 13 24.266 -11.564 -21.704 80 1HB GLN 13 2HB GLN 13 25.594 -10.359 -23.719 81 2HB GLN 13 1HB GLN 13 26.314 -9.497 -22.360 82 1HG GLN 13 2HG GLN 13 27.675 -11.260 -22.032 83 2HG GLN 13 1HG GLN 13 26.259 -12.212 -21.588 84 1HE2 GLN 13 1HE2 GLN 13 27.882 -11.055 -24.614 85 2HE2 GLN 13 2HE2 GLN 13 27.627 -12.501 -25.463 86 H ALA 14 H ALA 14 26.538 -10.014 -20.416 87 HA ALA 14 HA ALA 14 26.958 -8.906 -18.386 88 1HB ALA 14 1HB ALA 14 25.750 -7.174 -19.919 89 2HB ALA 14 2HB ALA 14 25.872 -6.821 -18.198 90 3HB ALA 14 3HB ALA 14 24.360 -7.440 -18.862 91 H GLY 15 H GLY 15 24.958 -7.950 -16.494 92 1HA GLY 15 2HA GLY 15 24.110 -10.572 -15.426 93 2HA GLY 15 1HA GLY 15 24.109 -9.044 -14.542 94 H CYS 16 H CYS 16 22.650 -9.770 -17.727 95 HA CYS 16 HA CYS 16 20.001 -8.985 -16.559 96 1HB CYS 16 2HB CYS 16 21.161 -8.587 -19.342 97 2HB CYS 16 1HB CYS 16 19.568 -8.039 -18.813 98 HA PRO 17 HA PRO 17 19.799 -13.288 -18.415 99 1HB PRO 17 2HB PRO 17 18.796 -14.555 -16.196 100 2HB PRO 17 1HB PRO 17 20.535 -14.374 -16.503 101 1HG PRO 17 2HG PRO 17 18.759 -12.818 -14.693 102 2HG PRO 17 1HG PRO 17 20.433 -13.344 -14.456 103 1HD PRO 17 2HD PRO 17 19.724 -10.801 -15.156 104 2HD PRO 17 1HD PRO 17 21.291 -11.539 -15.561 105 H GLY 18 H GLY 18 18.050 -11.676 -19.384 106 1HA GLY 18 2HA GLY 18 15.746 -12.111 -20.143 107 2HA GLY 18 1HA GLY 18 15.361 -12.668 -18.512 108 H GLY 19 H GLY 19 17.109 -10.161 -17.646 109 1HA GLY 19 2HA GLY 19 15.290 -7.975 -18.366 110 2HA GLY 19 1HA GLY 19 15.237 -8.465 -16.668 111 H CYS 20 H CYS 20 16.578 -6.228 -18.599 112 HA CYS 20 HA CYS 20 19.210 -6.161 -17.167 113 1HB CYS 20 2HB CYS 20 18.589 -6.018 -19.822 114 2HB CYS 20 1HB CYS 20 18.601 -4.305 -19.407 115 H VAL 21 H VAL 21 16.970 -5.369 -15.634 116 HA VAL 21 HA VAL 21 17.417 -2.410 -15.447 117 HB VAL 21 HB VAL 21 15.311 -3.092 -16.682 118 1HG1 VAL 21 1HG1 VAL 21 15.056 -4.877 -14.531 119 2HG1 VAL 21 2HG1 VAL 21 13.853 -4.556 -15.780 120 3HG1 VAL 21 3HG1 VAL 21 13.806 -3.664 -14.260 121 1HG2 VAL 21 1HG2 VAL 21 13.985 -1.387 -15.680 122 2HG2 VAL 21 2HG2 VAL 21 15.656 -0.918 -15.368 123 3HG2 VAL 21 3HG2 VAL 21 14.695 -1.659 -14.088 124 H GLU 22 H GLU 22 18.225 -4.950 -13.856 125 HA GLU 22 HA GLU 22 17.038 -4.269 -11.231 126 1HB GLU 22 2HB GLU 22 17.614 -6.651 -12.537 127 2HB GLU 22 1HB GLU 22 18.927 -6.492 -11.375 128 1HG GLU 22 2HG GLU 22 17.246 -7.610 -10.159 129 2HG GLU 22 1HG GLU 22 17.129 -5.931 -9.634 130 H GLU 23 H GLU 23 19.845 -3.719 -13.115 131 HA GLU 23 HA GLU 23 21.249 -2.576 -10.782 132 1HB GLU 23 2HB GLU 23 23.239 -3.842 -12.371 133 2HB GLU 23 1HB GLU 23 22.742 -4.284 -10.744 134 1HG GLU 23 2HG GLU 23 22.442 -6.277 -11.967 135 2HG GLU 23 1HG GLU 23 20.822 -5.600 -11.893 136 H GLU 24 H GLU 24 20.365 -0.645 -12.062 137 HA GLU 24 HA GLU 24 21.133 0.015 -14.702 138 1HB GLU 24 2HB GLU 24 20.807 1.810 -12.279 139 2HB GLU 24 1HB GLU 24 20.715 2.335 -13.959 140 1HG GLU 24 2HG GLU 24 18.530 1.780 -14.015 141 2HG GLU 24 1HG GLU 24 18.947 0.106 -13.650 142 H ASP 25 H ASP 25 22.772 1.145 -11.707 143 HA ASP 25 HA ASP 25 25.387 0.920 -13.104 144 1HB ASP 25 2HB ASP 25 23.868 3.373 -12.688 145 2HB ASP 25 1HB ASP 25 25.421 3.453 -11.864 146 H GLY 26 H GLY 26 24.025 2.445 -10.144 147 1HA GLY 26 2HA GLY 26 24.451 0.966 -8.036 148 2HA GLY 26 1HA GLY 26 26.132 1.034 -8.563 149 H GLY 27 H GLY 27 23.449 2.965 -7.329 150 1HA GLY 27 2HA GLY 27 24.899 4.603 -5.618 151 2HA GLY 27 1HA GLY 27 24.962 5.442 -7.171 152 H SER 28 H SER 28 22.929 4.545 -4.498 153 HA SER 28 HA SER 28 20.921 6.513 -5.392 154 1HB SER 28 2HB SER 28 19.452 4.149 -4.691 155 2HB SER 28 1HB SER 28 19.455 5.021 -6.218 156 HG SER 28 HG SER 28 20.894 3.649 -7.024 157 HA PRO 29 HA PRO 29 19.844 5.352 -0.938 158 1HB PRO 29 2HB PRO 29 20.963 3.152 0.244 159 2HB PRO 29 1HB PRO 29 19.454 3.089 -0.686 160 1HG PRO 29 2HG PRO 29 22.192 2.263 -1.467 161 2HG PRO 29 1HG PRO 29 20.627 1.569 -1.917 162 1HD PRO 29 2HD PRO 29 22.154 3.210 -3.529 163 2HD PRO 29 1HD PRO 29 20.409 2.939 -3.720 164 H ALA 30 H ALA 30 20.915 6.837 0.342 165 HA ALA 30 HA ALA 30 23.812 7.120 0.225 166 1HB ALA 30 1HB ALA 30 23.329 9.012 1.779 167 2HB ALA 30 2HB ALA 30 21.659 8.453 1.898 168 3HB ALA 30 3HB ALA 30 22.293 9.034 0.356 169 H GLU 31 H GLU 31 21.749 5.175 2.126 170 HA GLU 31 HA GLU 31 23.282 5.226 4.600 171 1HB GLU 31 2HB GLU 31 20.990 4.718 4.845 172 2HB GLU 31 1HB GLU 31 20.971 3.677 3.425 173 1HG GLU 31 2HG GLU 31 20.856 2.190 5.277 174 2HG GLU 31 1HG GLU 31 22.538 2.122 4.756 175 H GLY 32 H GLY 32 22.705 2.741 2.106 176 1HA GLY 32 2HA GLY 32 25.370 1.970 1.657 177 2HA GLY 32 1HA GLY 32 24.808 0.994 3.014 178 H CYS 33 H CYS 33 22.479 0.053 2.580 179 HA CYS 33 HA CYS 33 22.062 -0.677 -0.269 180 1HB CYS 33 2HB CYS 33 22.055 -3.113 0.424 181 2HB CYS 33 1HB CYS 33 23.640 -2.342 0.526 182 H ALA 34 H ALA 34 20.066 0.518 0.023 183 HA ALA 34 HA ALA 34 18.160 -0.336 2.106 184 1HB ALA 34 1HB ALA 34 17.801 1.543 -0.250 185 2HB ALA 34 2HB ALA 34 18.516 2.023 1.293 186 3HB ALA 34 3HB ALA 34 16.839 1.484 1.227 187 H GLU 35 H GLU 35 18.874 -2.458 0.227 188 HA GLU 35 HA GLU 35 16.318 -2.734 -1.316 189 1HB GLU 35 2HB GLU 35 19.153 -3.226 -1.875 190 2HB GLU 35 1HB GLU 35 18.133 -4.613 -2.273 191 1HG GLU 35 2HG GLU 35 17.965 -3.382 -4.244 192 2HG GLU 35 1HG GLU 35 16.581 -2.753 -3.357 193 H ALA 36 H ALA 36 15.492 -4.991 -1.430 194 HA ALA 36 HA ALA 36 15.774 -6.346 1.216 195 1HB ALA 36 1HB ALA 36 13.683 -6.089 -0.916 196 2HB ALA 36 2HB ALA 36 13.541 -5.826 0.819 197 3HB ALA 36 3HB ALA 36 13.607 -7.469 0.181 198 H GLU 37 H GLU 37 17.062 -6.781 -1.876 199 HA GLU 37 HA GLU 37 16.663 -9.664 -2.098 200 1HB GLU 37 2HB GLU 37 18.310 -9.396 -3.972 201 2HB GLU 37 1HB GLU 37 16.936 -8.290 -4.078 202 1HG GLU 37 2HG GLU 37 19.020 -7.060 -2.508 203 2HG GLU 37 1HG GLU 37 19.696 -7.618 -4.038 204 H GLY 38 H GLY 38 19.132 -7.585 -0.627 205 1HA GLY 38 2HA GLY 38 20.537 -10.105 0.190 206 2HA GLY 38 1HA GLY 38 21.455 -8.722 -0.398 207 H CYS 39 H CYS 39 20.242 -6.612 0.940 208 HA CYS 39 HA CYS 39 21.342 -7.009 3.615 209 1HB CYS 39 2HB CYS 39 20.253 -4.751 1.991 210 2HB CYS 39 1HB CYS 39 20.358 -4.543 3.733 211 H LEU 40 H LEU 40 18.328 -7.846 2.449 212 HA LEU 40 HA LEU 40 16.659 -6.859 4.619 213 1HB LEU 40 2HB LEU 40 16.197 -7.814 2.135 214 2HB LEU 40 1HB LEU 40 15.918 -9.288 3.059 215 HG LEU 40 HG LEU 40 14.526 -6.617 3.414 216 1HD1 LEU 40 1HD1 LEU 40 12.764 -7.558 2.335 217 2HD1 LEU 40 2HD1 LEU 40 13.009 -9.126 3.102 218 3HD1 LEU 40 3HD1 LEU 40 13.967 -8.675 1.692 219 1HD2 LEU 40 1HD2 LEU 40 13.305 -7.642 5.261 220 2HD2 LEU 40 2HD2 LEU 40 15.031 -7.743 5.605 221 3HD2 LEU 40 3HD2 LEU 40 14.161 -9.165 5.026 222 H ARG 41 H ARG 41 18.728 -7.853 5.984 223 HA ARG 41 HA ARG 41 17.643 -9.918 7.647 224 1HB ARG 41 2HB ARG 41 19.280 -11.716 6.994 225 2HB ARG 41 1HB ARG 41 18.105 -11.346 5.735 226 1HG ARG 41 2HG ARG 41 19.841 -9.777 4.731 227 2HG ARG 41 1HG ARG 41 21.000 -10.457 5.875 228 1HD ARG 41 2HD ARG 41 19.619 -12.639 4.608 229 2HD ARG 41 1HD ARG 41 20.214 -11.536 3.348 230 HE ARG 41 HE ARG 41 22.292 -11.790 5.246 231 1HH1 ARG 41 1HH2 ARG 41 20.510 -13.816 3.053 232 2HH1 ARG 41 2HH2 ARG 41 21.832 -14.894 2.777 233 1HH2 ARG 41 1HH1 ARG 41 24.017 -13.199 4.874 234 2HH2 ARG 41 2HH1 ARG 41 23.809 -14.542 3.803 235 H ARG 42 H ARG 42 18.915 -7.395 8.105 236 HA ARG 42 HA ARG 42 21.399 -8.231 9.520 237 1HB ARG 42 2HB ARG 42 21.276 -6.528 7.403 238 2HB ARG 42 1HB ARG 42 21.039 -5.386 8.730 239 1HG ARG 42 2HG ARG 42 23.059 -6.669 9.819 240 2HG ARG 42 1HG ARG 42 23.402 -7.152 8.157 241 1HD ARG 42 2HD ARG 42 22.852 -4.389 8.016 242 2HD ARG 42 1HD ARG 42 23.894 -4.590 9.437 243 HE ARG 42 HE ARG 42 24.684 -5.053 6.670 244 1HH1 ARG 42 1HH2 ARG 42 25.174 -6.029 9.975 245 2HH1 ARG 42 2HH2 ARG 42 26.764 -6.644 9.687 246 1HH2 ARG 42 1HH1 ARG 42 26.758 -5.843 6.313 247 2HH2 ARG 42 2HH1 ARG 42 27.664 -6.526 7.619 248 H GLU 43 H GLU 43 18.275 -7.514 10.157 249 HA GLU 43 HA GLU 43 18.604 -5.507 12.247 250 1HB GLU 43 2HB GLU 43 16.567 -6.291 10.688 251 2HB GLU 43 1HB GLU 43 16.234 -7.310 12.086 252 1HG GLU 43 2HG GLU 43 15.195 -5.512 12.972 253 2HG GLU 43 1HG GLU 43 16.804 -4.838 13.219 254 H GLY 44 H GLY 44 20.461 -7.108 13.076 255 1HA GLY 44 2HA GLY 44 19.398 -8.382 15.493 256 2HA GLY 44 1HA GLY 44 20.132 -9.508 14.350 257 H GLN 45 HN GLN 45 20.834 -6.433 16.031 258 HA GLN 45 HA GLN 45 23.741 -7.151 15.978 259 1HB GLN 45 2HB GLN 45 22.228 -4.814 15.378 260 2HB GLN 45 1HB GLN 45 23.169 -4.461 16.827 261 1HG GLN 45 2HG GLN 45 25.194 -5.406 15.605 262 2HG GLN 45 1HG GLN 45 24.206 -5.408 14.142 263 1HE2 GLN 45 1HE2 GLN 45 25.049 -3.127 16.815 264 2HE2 GLN 45 2HE2 GLN 45 25.175 -1.770 15.807 Start of MODEL 11 1 1H ALA 1 1HT ALA 1 -18.349 6.046 1.257 2 2H ALA 1 2HT ALA 1 -17.196 5.438 2.339 3 3H ALA 1 3HT ALA 1 -18.739 4.731 2.252 4 HA ALA 1 HA ALA 1 -16.818 4.756 -0.023 5 1HB ALA 1 1HB ALA 1 -15.928 3.601 1.985 6 2HB ALA 1 2HB ALA 1 -16.310 2.447 0.707 7 3HB ALA 1 3HB ALA 1 -17.402 2.636 2.080 8 H LEU 2 H LEU 2 -18.457 4.943 -1.616 9 HA LEU 2 HA LEU 2 -20.036 2.579 -2.161 10 1HB LEU 2 2HB LEU 2 -21.148 4.122 -0.256 11 2HB LEU 2 1HB LEU 2 -21.760 4.974 -1.674 12 HG LEU 2 HG LEU 2 -21.989 2.055 -1.901 13 1HD1 LEU 2 1HD1 LEU 2 -23.573 3.507 0.241 14 2HD1 LEU 2 2HD1 LEU 2 -22.335 2.287 0.540 15 3HD1 LEU 2 3HD1 LEU 2 -23.829 1.841 -0.283 16 1HD2 LEU 2 1HD2 LEU 2 -24.086 4.243 -1.993 17 2HD2 LEU 2 2HD2 LEU 2 -24.190 2.636 -2.714 18 3HD2 LEU 2 3HD2 LEU 2 -23.057 3.823 -3.362 19 H ALA 3 H ALA 3 -18.981 2.854 -4.244 20 HA ALA 3 HA ALA 3 -20.401 4.623 -6.079 21 1HB ALA 3 1HB ALA 3 -18.468 5.979 -6.672 22 2HB ALA 3 2HB ALA 3 -17.432 5.031 -5.606 23 3HB ALA 3 3HB ALA 3 -18.683 6.071 -4.924 24 H ARG 4 H ARG 4 -20.617 3.341 -7.879 25 HA ARG 4 HA ARG 4 -18.739 1.124 -8.338 26 1HB ARG 4 2HB ARG 4 -21.346 1.163 -8.477 27 2HB ARG 4 1HB ARG 4 -21.090 1.878 -10.067 28 1HG ARG 4 2HG ARG 4 -19.410 -0.484 -9.542 29 2HG ARG 4 1HG ARG 4 -21.139 -0.830 -9.548 30 1HD ARG 4 2HD ARG 4 -20.215 0.938 -11.748 31 2HD ARG 4 1HD ARG 4 -19.630 -0.736 -11.821 32 HE ARG 4 HE ARG 4 -22.423 -0.738 -11.140 33 1HH1 ARG 4 1HH2 ARG 4 -20.240 -0.137 -13.778 34 2HH1 ARG 4 2HH2 ARG 4 -21.386 -0.581 -14.991 35 1HH2 ARG 4 1HH1 ARG 4 -23.919 -1.324 -12.733 36 2HH2 ARG 4 2HH1 ARG 4 -23.471 -1.244 -14.403 37 H CYS 5 H CYS 5 -16.856 2.340 -9.012 38 HA CYS 5 HA CYS 5 -17.016 3.293 -11.831 39 1HB CYS 5 2HB CYS 5 -16.348 5.409 -11.273 40 2HB CYS 5 1HB CYS 5 -17.075 5.012 -9.725 41 HA PRO 6 HA PRO 6 -13.228 1.070 -12.147 42 1HB PRO 6 2HB PRO 6 -11.984 2.404 -14.191 43 2HB PRO 6 1HB PRO 6 -13.369 1.323 -14.438 44 1HG PRO 6 2HG PRO 6 -13.269 4.286 -14.390 45 2HG PRO 6 1HG PRO 6 -14.296 3.204 -15.339 46 1HD PRO 6 2HD PRO 6 -15.108 4.574 -13.081 47 2HD PRO 6 1HD PRO 6 -15.897 3.118 -13.731 48 H GLY 7 H GLY 7 -12.598 4.598 -12.468 49 1HA GLY 7 2HA GLY 7 -10.030 4.312 -11.050 50 2HA GLY 7 1HA GLY 7 -10.688 5.810 -11.710 51 H CYS 8 H CYS 8 -11.651 3.412 -9.222 52 HA CYS 8 HA CYS 8 -12.711 5.639 -7.550 53 1HB CYS 8 2HB CYS 8 -13.049 2.699 -7.831 54 2HB CYS 8 1HB CYS 8 -13.297 3.362 -6.218 55 H GLY 9 H GLY 9 -9.737 4.946 -7.927 56 1HA GLY 9 2HA GLY 9 -9.077 4.957 -5.033 57 2HA GLY 9 1HA GLY 9 -8.299 3.741 -6.048 58 H GLN 10 H GLN 10 -6.181 4.577 -5.902 59 HA GLN 10 HA GLN 10 -5.346 7.265 -6.056 60 1HB GLN 10 2HB GLN 10 -4.209 4.567 -6.589 61 2HB GLN 10 1HB GLN 10 -3.316 5.930 -7.264 62 1HG GLN 10 2HG GLN 10 -3.803 6.899 -4.786 63 2HG GLN 10 1HG GLN 10 -3.744 5.175 -4.422 64 1HE2 GLN 10 1HE2 GLN 10 -1.653 5.619 -3.266 65 2HE2 GLN 10 2HE2 GLN 10 -0.227 5.808 -4.164 66 H GLY 11 H GLY 11 -5.708 4.949 -8.780 67 1HA GLY 11 2HA GLY 11 -6.700 5.744 -10.900 68 2HA GLY 11 1HA GLY 11 -5.961 7.315 -10.592 69 H VAL 12 H VAL 12 -3.421 5.896 -9.666 70 HA VAL 12 HA VAL 12 -2.291 5.538 -12.398 71 HB VAL 12 HB VAL 12 -0.131 5.771 -11.147 72 1HG1 VAL 12 1HG1 VAL 12 -2.068 7.948 -10.334 73 2HG1 VAL 12 2HG1 VAL 12 -1.528 7.736 -12.000 74 3HG1 VAL 12 3HG1 VAL 12 -0.358 8.108 -10.735 75 1HG2 VAL 12 1HG2 VAL 12 -1.665 6.545 -8.689 76 2HG2 VAL 12 2HG2 VAL 12 -0.011 5.956 -8.838 77 3HG2 VAL 12 3HG2 VAL 12 -1.360 4.832 -8.976 78 H GLN 13 H GLN 13 -3.892 3.385 -11.638 79 HA GLN 13 HA GLN 13 -3.894 1.051 -11.375 80 1HB GLN 13 2HB GLN 13 -1.039 1.331 -12.230 81 2HB GLN 13 1HB GLN 13 -2.121 -0.007 -12.548 82 1HG GLN 13 2HG GLN 13 -3.449 2.231 -13.591 83 2HG GLN 13 1HG GLN 13 -1.765 2.458 -14.050 84 1HE2 GLN 13 1HE2 GLN 13 -4.505 1.223 -15.309 85 2HE2 GLN 13 2HE2 GLN 13 -3.878 -0.070 -16.210 86 H ALA 14 H ALA 14 -3.534 2.279 -8.915 87 HA ALA 14 HA ALA 14 -1.258 0.840 -7.612 88 1HB ALA 14 1HB ALA 14 -3.084 2.880 -6.338 89 2HB ALA 14 2HB ALA 14 -1.790 3.390 -7.423 90 3HB ALA 14 3HB ALA 14 -1.405 2.510 -5.945 91 H GLY 15 H GLY 15 -1.756 -0.255 -5.518 92 1HA GLY 15 2HA GLY 15 -3.095 -1.574 -4.083 93 2HA GLY 15 1HA GLY 15 -4.523 -0.844 -4.821 94 H CYS 16 H CYS 16 -1.928 -3.188 -5.557 95 HA CYS 16 HA CYS 16 -3.478 -4.449 -7.703 96 1HB CYS 16 2HB CYS 16 -1.529 -5.870 -7.866 97 2HB CYS 16 1HB CYS 16 -0.942 -4.248 -7.494 98 HA PRO 17 HA PRO 17 -5.491 -7.529 -5.243 99 1HB PRO 17 2HB PRO 17 -5.401 -9.728 -6.868 100 2HB PRO 17 1HB PRO 17 -6.442 -8.331 -7.199 101 1HG PRO 17 2HG PRO 17 -3.870 -9.114 -8.451 102 2HG PRO 17 1HG PRO 17 -5.274 -8.303 -9.159 103 1HD PRO 17 2HD PRO 17 -2.929 -7.048 -8.394 104 2HD PRO 17 1HD PRO 17 -4.500 -6.240 -8.622 105 H GLY 18 H GLY 18 -2.931 -7.219 -4.250 106 1HA GLY 18 2HA GLY 18 -1.673 -8.530 -2.685 107 2HA GLY 18 1HA GLY 18 -2.205 -9.993 -3.517 108 H GLY 19 H GLY 19 -1.472 -9.318 -6.162 109 1HA GLY 19 2HA GLY 19 1.367 -9.891 -6.065 110 2HA GLY 19 1HA GLY 19 0.401 -9.685 -7.528 111 H CYS 20 H CYS 20 2.152 -7.938 -5.003 112 HA CYS 20 HA CYS 20 2.254 -5.546 -6.825 113 1HB CYS 20 2HB CYS 20 1.908 -5.935 -3.899 114 2HB CYS 20 1HB CYS 20 2.908 -4.568 -4.386 115 H VAL 21 H VAL 21 4.229 -5.346 -7.752 116 HA VAL 21 HA VAL 21 6.588 -6.712 -6.643 117 HB VAL 21 HB VAL 21 6.366 -4.810 -9.003 118 1HG1 VAL 21 1HG1 VAL 21 8.242 -6.256 -9.855 119 2HG1 VAL 21 2HG1 VAL 21 8.267 -7.062 -8.286 120 3HG1 VAL 21 3HG1 VAL 21 8.652 -5.346 -8.402 121 1HG2 VAL 21 1HG2 VAL 21 4.783 -6.376 -9.654 122 2HG2 VAL 21 2HG2 VAL 21 5.487 -7.655 -8.664 123 3HG2 VAL 21 3HG2 VAL 21 6.245 -7.201 -10.191 124 H GLU 22 H GLU 22 6.465 -5.340 -4.602 125 HA GLU 22 HA GLU 22 7.363 -2.547 -4.908 126 1HB GLU 22 2HB GLU 22 6.596 -4.265 -2.527 127 2HB GLU 22 1HB GLU 22 6.901 -2.535 -2.465 128 1HG GLU 22 2HG GLU 22 5.002 -2.051 -3.844 129 2HG GLU 22 1HG GLU 22 4.808 -3.747 -4.278 130 H GLU 23 H GLU 23 9.272 -4.553 -5.713 131 HA GLU 23 HA GLU 23 11.492 -3.892 -3.921 132 1HB GLU 23 2HB GLU 23 11.973 -6.506 -3.916 133 2HB GLU 23 1HB GLU 23 10.904 -5.797 -2.711 134 1HG GLU 23 2HG GLU 23 8.951 -6.359 -4.175 135 2HG GLU 23 1HG GLU 23 10.059 -7.156 -5.292 136 H GLU 24 H GLU 24 11.460 -2.929 -6.386 137 HA GLU 24 HA GLU 24 12.954 -4.835 -8.119 138 1HB GLU 24 2HB GLU 24 11.964 -2.305 -9.280 139 2HB GLU 24 1HB GLU 24 11.828 -3.946 -9.897 140 1HG GLU 24 2HG GLU 24 9.617 -3.657 -9.400 141 2HG GLU 24 1HG GLU 24 10.131 -4.099 -7.775 142 H ASP 25 H ASP 25 14.955 -4.121 -9.047 143 HA ASP 25 HA ASP 25 16.211 -1.815 -7.649 144 1HB ASP 25 2HB ASP 25 18.281 -2.872 -8.279 145 2HB ASP 25 1HB ASP 25 17.209 -4.173 -7.776 146 H GLY 26 H GLY 26 17.868 -0.630 -9.222 147 1HA GLY 26 2HA GLY 26 16.466 -0.117 -11.819 148 2HA GLY 26 1HA GLY 26 17.077 1.209 -10.828 149 H GLY 27 H GLY 27 18.872 -1.818 -11.134 150 1HA GLY 27 2HA GLY 27 20.896 -2.292 -12.252 151 2HA GLY 27 1HA GLY 27 20.560 -0.936 -13.330 152 H SER 28 H SER 28 20.840 1.295 -12.196 153 HA SER 28 HA SER 28 23.532 1.357 -10.998 154 1HB SER 28 2HB SER 28 21.506 3.493 -11.722 155 2HB SER 28 1HB SER 28 23.174 3.812 -11.250 156 HG SER 28 HG SER 28 22.255 3.242 -13.655 157 HA PRO 29 HA PRO 29 21.665 1.288 -6.902 158 1HB PRO 29 2HB PRO 29 24.032 1.239 -5.528 159 2HB PRO 29 1HB PRO 29 23.315 -0.196 -6.288 160 1HG PRO 29 2HG PRO 29 25.521 1.554 -7.262 161 2HG PRO 29 1HG PRO 29 25.355 -0.208 -7.356 162 1HD PRO 29 2HD PRO 29 24.868 1.451 -9.454 163 2HD PRO 29 1HD PRO 29 24.058 -0.117 -9.242 164 H ALA 30 H ALA 30 21.510 2.835 -5.156 165 HA ALA 30 HA ALA 30 22.683 5.496 -5.789 166 1HB ALA 30 1HB ALA 30 20.340 5.624 -5.959 167 2HB ALA 30 2HB ALA 30 20.653 6.198 -4.321 168 3HB ALA 30 3HB ALA 30 20.097 4.545 -4.584 169 H GLU 31 H GLU 31 21.668 3.483 -3.002 170 HA GLU 31 HA GLU 31 23.556 4.974 -1.263 171 1HB GLU 31 2HB GLU 31 21.206 4.825 -0.568 172 2HB GLU 31 1HB GLU 31 21.270 3.068 -0.683 173 1HG GLU 31 2HG GLU 31 21.898 3.041 1.480 174 2HG GLU 31 1HG GLU 31 23.426 3.755 0.969 175 H GLY 32 H GLY 32 22.473 1.583 -1.514 176 1HA GLY 32 2HA GLY 32 24.697 0.204 -2.222 177 2HA GLY 32 1HA GLY 32 25.117 0.669 -0.572 178 H CYS 33 H CYS 33 23.015 0.295 0.949 179 HA CYS 33 HA CYS 33 21.895 -2.411 0.294 180 1HB CYS 33 2HB CYS 33 23.429 -1.429 2.700 181 2HB CYS 33 1HB CYS 33 22.280 -2.755 2.867 182 H ALA 34 H ALA 34 20.211 -0.461 -0.240 183 HA ALA 34 HA ALA 34 18.498 -0.124 2.214 184 1HB ALA 34 1HB ALA 34 19.564 1.961 1.376 185 2HB ALA 34 2HB ALA 34 17.811 2.019 1.204 186 3HB ALA 34 3HB ALA 34 18.825 1.693 -0.203 187 H GLU 35 H GLU 35 18.576 -2.250 0.042 188 HA GLU 35 HA GLU 35 15.834 -1.857 -1.104 189 1HB GLU 35 2HB GLU 35 18.330 -3.300 -2.045 190 2HB GLU 35 1HB GLU 35 16.758 -3.543 -2.808 191 1HG GLU 35 2HG GLU 35 17.776 -1.826 -4.091 192 2HG GLU 35 1HG GLU 35 16.658 -0.976 -3.028 193 H ALA 36 H ALA 36 15.128 -4.368 -1.768 194 HA ALA 36 HA ALA 36 14.802 -5.710 0.859 195 1HB ALA 36 1HB ALA 36 12.914 -5.186 -0.702 196 2HB ALA 36 2HB ALA 36 13.029 -6.901 -0.305 197 3HB ALA 36 3HB ALA 36 13.610 -6.313 -1.863 198 H GLU 37 H GLU 37 16.513 -6.224 -2.193 199 HA GLU 37 HA GLU 37 16.951 -9.079 -1.749 200 1HB GLU 37 2HB GLU 37 16.810 -7.947 -3.982 201 2HB GLU 37 1HB GLU 37 18.325 -7.113 -3.617 202 1HG GLU 37 2HG GLU 37 19.451 -8.893 -4.405 203 2HG GLU 37 1HG GLU 37 18.781 -9.864 -3.097 204 H GLY 38 H GLY 38 17.759 -7.924 0.603 205 1HA GLY 38 2HA GLY 38 19.588 -7.585 2.063 206 2HA GLY 38 1HA GLY 38 20.331 -8.873 1.108 207 H CYS 39 H CYS 39 22.150 -8.347 0.021 208 HA CYS 39 HA CYS 39 22.586 -5.542 -0.886 209 1HB CYS 39 2HB CYS 39 24.358 -7.197 0.941 210 2HB CYS 39 1HB CYS 39 24.927 -5.753 0.108 211 H LEU 40 H LEU 40 23.772 -5.492 -2.842 212 HA LEU 40 HA LEU 40 24.019 -7.935 -4.343 213 1HB LEU 40 2HB LEU 40 24.354 -5.044 -4.695 214 2HB LEU 40 1HB LEU 40 25.505 -5.980 -5.647 215 HG LEU 40 HG LEU 40 22.547 -6.620 -5.612 216 1HD1 LEU 40 1HD1 LEU 40 22.632 -5.442 -7.912 217 2HD1 LEU 40 2HD1 LEU 40 24.108 -4.678 -7.322 218 3HD1 LEU 40 3HD1 LEU 40 22.581 -4.414 -6.480 219 1HD2 LEU 40 1HD2 LEU 40 23.198 -7.639 -7.834 220 2HD2 LEU 40 2HD2 LEU 40 23.920 -8.422 -6.429 221 3HD2 LEU 40 3HD2 LEU 40 24.881 -7.317 -7.415 222 H ARG 41 H ARG 41 26.381 -7.974 -5.640 223 HA ARG 41 HA ARG 41 28.335 -8.563 -3.486 224 1HB ARG 41 2HB ARG 41 28.071 -9.521 -6.348 225 2HB ARG 41 1HB ARG 41 29.309 -10.071 -5.218 226 1HG ARG 41 2HG ARG 41 27.868 -11.450 -4.136 227 2HG ARG 41 1HG ARG 41 26.582 -10.241 -4.123 228 1HD ARG 41 2HD ARG 41 25.787 -12.048 -5.513 229 2HD ARG 41 1HD ARG 41 26.279 -10.760 -6.631 230 HE ARG 41 HE ARG 41 28.563 -12.376 -6.093 231 1HH1 ARG 41 1HH2 ARG 41 25.463 -12.545 -7.663 232 2HH1 ARG 41 2HH2 ARG 41 25.966 -13.744 -8.799 233 1HH2 ARG 41 1HH1 ARG 41 29.213 -13.951 -7.583 234 2HH2 ARG 41 2HH1 ARG 41 28.091 -14.527 -8.769 235 H ARG 42 H ARG 42 29.910 -7.059 -3.233 236 HA ARG 42 HA ARG 42 31.597 -5.500 -3.701 237 1HB ARG 42 2HB ARG 42 32.155 -7.500 -5.204 238 2HB ARG 42 1HB ARG 42 31.433 -6.573 -6.521 239 1HG ARG 42 2HG ARG 42 33.030 -4.809 -6.291 240 2HG ARG 42 1HG ARG 42 33.616 -5.447 -4.756 241 1HD ARG 42 2HD ARG 42 35.207 -5.991 -6.570 242 2HD ARG 42 1HD ARG 42 34.447 -7.477 -5.962 243 HE ARG 42 HE ARG 42 32.738 -6.609 -7.991 244 1HH1 ARG 42 1HH2 ARG 42 36.121 -7.407 -7.710 245 2HH1 ARG 42 2HH2 ARG 42 36.240 -7.934 -9.346 246 1HH2 ARG 42 1HH1 ARG 42 32.925 -7.313 -10.119 247 2HH2 ARG 42 2HH1 ARG 42 34.446 -7.860 -10.729 248 H GLU 43 H GLU 43 29.142 -4.265 -3.686 249 HA GLU 43 HA GLU 43 28.926 -2.677 -6.173 250 1HB GLU 43 2HB GLU 43 27.250 -2.863 -3.648 251 2HB GLU 43 1HB GLU 43 26.851 -1.833 -5.023 252 1HG GLU 43 2HG GLU 43 27.068 -4.856 -5.024 253 2HG GLU 43 1HG GLU 43 25.603 -3.901 -5.228 254 H GLY 44 H GLY 44 29.571 -0.536 -6.237 255 1HA GLY 44 2HA GLY 44 29.913 1.629 -5.079 256 2HA GLY 44 1HA GLY 44 30.454 0.719 -3.666 257 H GLN 45 HN GLN 45 32.183 -1.111 -4.809 258 HA GLN 45 HA GLN 45 34.481 0.619 -5.525 259 1HB GLN 45 2HB GLN 45 34.140 -2.326 -4.861 260 2HB GLN 45 1HB GLN 45 35.699 -1.574 -5.202 261 1HG GLN 45 2HG GLN 45 35.793 -1.107 -2.992 262 2HG GLN 45 1HG GLN 45 34.579 0.131 -3.318 263 1HE2 GLN 45 1HE2 GLN 45 32.587 -0.132 -2.242 264 2HE2 GLN 45 2HE2 GLN 45 32.083 -1.571 -1.498 Start of MODEL 12 1 1H ALA 1 1HT ALA 1 27.023 38.398 26.179 2 2H ALA 1 2HT ALA 1 27.312 38.740 24.542 3 3H ALA 1 3HT ALA 1 28.596 38.739 25.653 4 HA ALA 1 HA ALA 1 28.303 36.355 26.018 5 1HB ALA 1 1HB ALA 1 26.598 35.196 24.721 6 2HB ALA 1 2HB ALA 1 26.230 36.663 23.814 7 3HB ALA 1 3HB ALA 1 25.822 36.560 25.528 8 H LEU 2 H LEU 2 29.281 34.791 24.459 9 HA LEU 2 HA LEU 2 31.116 36.098 22.634 10 1HB LEU 2 2HB LEU 2 31.970 33.811 22.349 11 2HB LEU 2 1HB LEU 2 31.661 34.132 24.054 12 HG LEU 2 HG LEU 2 29.238 33.127 22.936 13 1HD1 LEU 2 1HD1 LEU 2 29.909 30.991 22.031 14 2HD1 LEU 2 2HD1 LEU 2 31.609 31.326 22.369 15 3HD1 LEU 2 3HD1 LEU 2 30.756 32.247 21.128 16 1HD2 LEU 2 1HD2 LEU 2 31.146 31.481 24.574 17 2HD2 LEU 2 2HD2 LEU 2 29.392 31.607 24.701 18 3HD2 LEU 2 3HD2 LEU 2 30.415 32.924 25.273 19 H ALA 3 H ALA 3 31.366 34.775 20.377 20 HA ALA 3 HA ALA 3 28.856 34.038 19.098 21 1HB ALA 3 1HB ALA 3 28.462 35.996 17.912 22 2HB ALA 3 2HB ALA 3 30.163 36.461 17.923 23 3HB ALA 3 3HB ALA 3 29.177 36.683 19.369 24 H ARG 4 H ARG 4 29.640 34.534 16.438 25 HA ARG 4 HA ARG 4 31.425 32.390 15.880 26 1HB ARG 4 2HB ARG 4 30.622 34.811 14.226 27 2HB ARG 4 1HB ARG 4 31.355 33.350 13.565 28 1HG ARG 4 2HG ARG 4 29.329 32.357 13.467 29 2HG ARG 4 1HG ARG 4 29.117 32.595 15.203 30 1HD ARG 4 2HD ARG 4 27.505 34.150 14.760 31 2HD ARG 4 1HD ARG 4 28.724 35.146 13.942 32 HE ARG 4 HE ARG 4 28.023 34.267 11.860 33 1HH1 ARG 4 1HH2 ARG 4 26.705 32.451 14.517 34 2HH1 ARG 4 2HH2 ARG 4 25.548 31.617 13.541 35 1HH2 ARG 4 1HH1 ARG 4 26.508 33.160 10.579 36 2HH2 ARG 4 2HH1 ARG 4 25.434 32.016 11.317 37 H CYS 5 H CYS 5 33.643 32.339 15.750 38 HA CYS 5 HA CYS 5 35.157 34.757 16.501 39 1HB CYS 5 2HB CYS 5 36.820 33.236 17.091 40 2HB CYS 5 1HB CYS 5 35.403 32.198 17.209 41 HA PRO 6 HA PRO 6 36.270 35.694 12.339 42 1HB PRO 6 2HB PRO 6 38.449 37.276 12.801 43 2HB PRO 6 1HB PRO 6 36.786 37.789 13.136 44 1HG PRO 6 2HG PRO 6 38.905 36.941 15.005 45 2HG PRO 6 1HG PRO 6 37.551 38.051 15.253 46 1HD PRO 6 2HD PRO 6 37.707 35.382 16.107 47 2HD PRO 6 1HD PRO 6 36.255 36.410 16.092 48 H GLY 7 H GLY 7 37.205 33.115 13.066 49 1HA GLY 7 2HA GLY 7 39.141 32.497 11.173 50 2HA GLY 7 1HA GLY 7 40.069 32.876 12.622 51 H CYS 8 H CYS 8 36.904 31.263 12.413 52 HA CYS 8 HA CYS 8 37.802 29.138 14.219 53 1HB CYS 8 2HB CYS 8 35.274 29.928 12.782 54 2HB CYS 8 1HB CYS 8 35.378 28.349 13.557 55 H GLY 9 H GLY 9 36.911 26.788 13.393 56 1HA GLY 9 2HA GLY 9 38.557 26.174 11.027 57 2HA GLY 9 1HA GLY 9 37.792 24.994 12.093 58 H GLN 10 H GLN 10 35.417 24.712 11.857 59 HA GLN 10 HA GLN 10 34.623 24.450 9.112 60 1HB GLN 10 2HB GLN 10 33.619 23.861 11.799 61 2HB GLN 10 1HB GLN 10 32.322 24.305 10.690 62 1HG GLN 10 2HG GLN 10 34.138 22.552 9.320 63 2HG GLN 10 1HG GLN 10 33.692 21.817 10.860 64 1HE2 GLN 10 1HE2 GLN 10 32.768 21.467 7.842 65 2HE2 GLN 10 2HE2 GLN 10 31.080 21.391 7.994 66 H GLY 11 H GLY 11 32.817 26.327 11.576 67 1HA GLY 11 2HA GLY 11 31.836 28.468 11.427 68 2HA GLY 11 1HA GLY 11 32.855 28.778 10.024 69 H VAL 12 H VAL 12 31.127 25.891 9.601 70 HA VAL 12 HA VAL 12 28.644 27.051 8.589 71 HB VAL 12 HB VAL 12 30.183 27.700 6.822 72 1HG1 VAL 12 1HG1 VAL 12 32.104 26.446 6.861 73 2HG1 VAL 12 2HG1 VAL 12 31.259 25.548 5.601 74 3HG1 VAL 12 3HG1 VAL 12 31.253 24.955 7.261 75 1HG2 VAL 12 1HG2 VAL 12 29.226 26.503 4.906 76 2HG2 VAL 12 2HG2 VAL 12 27.975 26.808 6.110 77 3HG2 VAL 12 3HG2 VAL 12 28.686 25.201 5.965 78 H GLN 13 H GLN 13 27.964 25.416 10.162 79 HA GLN 13 HA GLN 13 28.576 22.680 10.203 80 1HB GLN 13 2HB GLN 13 27.186 23.942 11.830 81 2HB GLN 13 1HB GLN 13 25.886 24.021 10.641 82 1HG GLN 13 2HG GLN 13 26.668 21.293 10.818 83 2HG GLN 13 1HG GLN 13 26.519 21.889 12.470 84 1HE2 GLN 13 1HE2 GLN 13 24.686 20.292 10.308 85 2HE2 GLN 13 2HE2 GLN 13 23.159 20.957 10.641 86 H ALA 14 H ALA 14 28.727 21.614 8.218 87 HA ALA 14 HA ALA 14 26.322 21.619 6.424 88 1HB ALA 14 1HB ALA 14 28.748 22.290 5.712 89 2HB ALA 14 2HB ALA 14 27.854 21.189 4.664 90 3HB ALA 14 3HB ALA 14 29.078 20.557 5.765 91 H GLY 15 H GLY 15 26.608 20.036 8.946 92 1HA GLY 15 2HA GLY 15 25.373 17.709 8.615 93 2HA GLY 15 1HA GLY 15 26.951 17.262 7.959 94 H CYS 16 H CYS 16 28.798 17.310 9.389 95 HA CYS 16 HA CYS 16 28.043 17.050 12.280 96 1HB CYS 16 2HB CYS 16 30.516 16.074 10.821 97 2HB CYS 16 1HB CYS 16 29.949 15.567 12.416 98 HA PRO 17 HA PRO 17 30.358 20.963 12.242 99 1HB PRO 17 2HB PRO 17 29.319 21.890 14.600 100 2HB PRO 17 1HB PRO 17 28.481 22.042 13.043 101 1HG PRO 17 2HG PRO 17 28.032 20.106 15.254 102 2HG PRO 17 1HG PRO 17 26.863 20.895 14.185 103 1HD PRO 17 2HD PRO 17 27.704 18.305 13.884 104 2HD PRO 17 1HD PRO 17 27.088 19.318 12.557 105 H GLY 18 H GLY 18 31.892 18.782 12.892 106 1HA GLY 18 2HA GLY 18 33.906 19.551 14.539 107 2HA GLY 18 1HA GLY 18 32.728 18.967 15.711 108 H GLY 19 H GLY 19 33.295 17.524 12.504 109 1HA GLY 19 2HA GLY 19 34.374 15.490 11.962 110 2HA GLY 19 1HA GLY 19 34.873 15.341 13.651 111 H CYS 20 H CYS 20 33.358 13.554 11.616 112 HA CYS 20 HA CYS 20 31.040 12.874 13.407 113 1HB CYS 20 2HB CYS 20 31.203 13.433 10.640 114 2HB CYS 20 1HB CYS 20 30.941 11.687 10.763 115 H VAL 21 H VAL 21 33.945 11.944 13.560 116 HA VAL 21 HA VAL 21 33.364 9.009 13.393 117 HB VAL 21 HB VAL 21 34.764 9.925 11.511 118 1HG1 VAL 21 1HG1 VAL 21 37.259 10.172 12.848 119 2HG1 VAL 21 2HG1 VAL 21 36.116 11.206 13.705 120 3HG1 VAL 21 3HG1 VAL 21 36.374 11.421 11.973 121 1HG2 VAL 21 1HG2 VAL 21 35.839 7.937 11.419 122 2HG2 VAL 21 2HG2 VAL 21 35.122 7.604 12.996 123 3HG2 VAL 21 3HG2 VAL 21 36.753 8.268 12.889 124 H GLU 22 H GLU 22 33.869 11.423 15.551 125 HA GLU 22 HA GLU 22 35.843 10.015 17.243 126 1HB GLU 22 2HB GLU 22 34.540 12.727 17.175 127 2HB GLU 22 1HB GLU 22 35.434 12.188 18.591 128 1HG GLU 22 2HG GLU 22 36.690 11.939 15.880 129 2HG GLU 22 1HG GLU 22 36.678 13.506 16.688 130 H GLU 23 H GLU 23 32.748 9.412 16.754 131 HA GLU 23 HA GLU 23 32.215 8.768 19.584 132 1HB GLU 23 2HB GLU 23 31.228 11.059 18.751 133 2HB GLU 23 1HB GLU 23 30.057 10.044 17.912 134 1HG GLU 23 2HG GLU 23 29.035 9.387 19.846 135 2HG GLU 23 1HG GLU 23 30.539 9.396 20.770 136 H GLU 24 H GLU 24 30.727 8.650 16.323 137 HA GLU 24 HA GLU 24 30.191 5.769 16.789 138 1HB GLU 24 2HB GLU 24 28.174 6.258 15.259 139 2HB GLU 24 1HB GLU 24 28.098 6.906 16.894 140 1HG GLU 24 2HG GLU 24 28.287 9.088 16.185 141 2HG GLU 24 1HG GLU 24 29.343 8.674 14.837 142 H ASP 25 H ASP 25 31.882 4.872 15.561 143 HA ASP 25 HA ASP 25 32.115 5.824 12.723 144 1HB ASP 25 2HB ASP 25 34.433 5.352 12.884 145 2HB ASP 25 1HB ASP 25 34.037 6.058 14.445 146 H GLY 26 H GLY 26 30.308 3.695 13.985 147 1HA GLY 26 2HA GLY 26 29.611 1.895 12.283 148 2HA GLY 26 1HA GLY 26 31.273 1.325 12.439 149 H GLY 27 H GLY 27 31.865 0.152 14.302 150 1HA GLY 27 2HA GLY 27 31.577 -0.924 16.391 151 2HA GLY 27 1HA GLY 27 30.056 -0.057 16.589 152 H SER 28 H SER 28 28.132 -1.024 15.871 153 HA SER 28 HA SER 28 28.215 -3.936 15.541 154 1HB SER 28 2HB SER 28 25.626 -2.841 15.039 155 2HB SER 28 1HB SER 28 26.196 -3.622 16.504 156 HG SER 28 HG SER 28 25.681 -1.015 16.047 157 HA PRO 29 HA PRO 29 27.931 -4.144 11.154 158 1HB PRO 29 2HB PRO 29 26.138 -6.177 10.752 159 2HB PRO 29 1HB PRO 29 27.792 -6.451 11.342 160 1HG PRO 29 2HG PRO 29 25.229 -6.397 12.845 161 2HG PRO 29 1HG PRO 29 26.658 -7.411 13.083 162 1HD PRO 29 2HD PRO 29 26.053 -5.228 14.634 163 2HD PRO 29 1HD PRO 29 27.695 -5.868 14.406 164 H ALA 30 H ALA 30 26.627 -1.936 11.611 165 HA ALA 30 HA ALA 30 23.970 -2.208 10.294 166 1HB ALA 30 1HB ALA 30 23.748 -1.702 12.682 167 2HB ALA 30 2HB ALA 30 23.274 -0.294 11.729 168 3HB ALA 30 3HB ALA 30 24.853 -0.341 12.513 169 H GLU 31 H GLU 31 25.389 -1.813 8.305 170 HA GLU 31 HA GLU 31 26.640 0.802 8.024 171 1HB GLU 31 2HB GLU 31 27.122 0.010 5.763 172 2HB GLU 31 1HB GLU 31 27.421 -1.289 6.913 173 1HG GLU 31 2HG GLU 31 25.145 -2.205 6.406 174 2HG GLU 31 1HG GLU 31 24.963 -0.959 5.169 175 H GLY 32 H GLY 32 23.664 -0.718 6.807 176 1HA GLY 32 2HA GLY 32 21.615 0.675 6.701 177 2HA GLY 32 1HA GLY 32 22.636 2.024 6.199 178 H CYS 33 H CYS 33 21.421 -1.151 5.156 179 HA CYS 33 HA CYS 33 22.362 -0.781 2.398 180 1HB CYS 33 2HB CYS 33 21.719 -2.926 3.931 181 2HB CYS 33 1HB CYS 33 20.185 -2.708 3.088 182 H ALA 34 H ALA 34 21.200 0.215 0.762 183 HA ALA 34 HA ALA 34 18.701 1.599 1.395 184 1HB ALA 34 1HB ALA 34 18.991 2.502 -0.842 185 2HB ALA 34 2HB ALA 34 20.143 1.230 -1.251 186 3HB ALA 34 3HB ALA 34 20.568 2.454 -0.054 187 H GLU 35 H GLU 35 19.563 -1.439 -0.092 188 HA GLU 35 HA GLU 35 16.676 -1.915 -0.734 189 1HB GLU 35 2HB GLU 35 18.716 -1.576 -2.554 190 2HB GLU 35 1HB GLU 35 18.715 -3.324 -2.349 191 1HG GLU 35 2HG GLU 35 16.085 -1.935 -2.720 192 2HG GLU 35 1HG GLU 35 17.117 -2.175 -4.130 193 H ALA 36 H ALA 36 16.193 -4.289 -0.780 194 HA ALA 36 HA ALA 36 17.602 -5.675 1.445 195 1HB ALA 36 1HB ALA 36 15.224 -5.619 1.615 196 2HB ALA 36 2HB ALA 36 15.595 -7.253 1.065 197 3HB ALA 36 3HB ALA 36 15.016 -6.044 -0.085 198 H GLU 37 H GLU 37 16.794 -6.133 -1.992 199 HA GLU 37 HA GLU 37 18.131 -8.726 -2.171 200 1HB GLU 37 2HB GLU 37 16.185 -7.429 -3.571 201 2HB GLU 37 1HB GLU 37 17.588 -7.100 -4.601 202 1HG GLU 37 2HG GLU 37 18.063 -9.475 -4.814 203 2HG GLU 37 1HG GLU 37 16.819 -9.872 -3.629 204 H GLY 38 H GLY 38 18.804 -5.472 -3.549 205 1HA GLY 38 2HA GLY 38 21.505 -6.233 -4.378 206 2HA GLY 38 1HA GLY 38 20.830 -4.608 -4.424 207 H CYS 39 H CYS 39 21.732 -7.009 -1.962 208 HA CYS 39 HA CYS 39 23.030 -4.770 -0.427 209 1HB CYS 39 2HB CYS 39 20.822 -5.998 0.366 210 2HB CYS 39 1HB CYS 39 21.950 -7.250 0.883 211 H LEU 40 H LEU 40 23.065 -8.387 -0.428 212 HA LEU 40 HA LEU 40 25.845 -8.531 -1.192 213 1HB LEU 40 2HB LEU 40 26.850 -8.975 0.922 214 2HB LEU 40 1HB LEU 40 25.810 -7.586 1.206 215 HG LEU 40 HG LEU 40 24.734 -10.363 1.649 216 1HD1 LEU 40 1HD1 LEU 40 26.796 -10.363 2.920 217 2HD1 LEU 40 2HD1 LEU 40 25.453 -10.124 4.038 218 3HD1 LEU 40 3HD1 LEU 40 26.453 -8.753 3.555 219 1HD2 LEU 40 1HD2 LEU 40 22.985 -9.209 2.466 220 2HD2 LEU 40 2HD2 LEU 40 23.771 -7.733 1.912 221 3HD2 LEU 40 3HD2 LEU 40 24.035 -8.302 3.557 222 H ARG 41 H ARG 41 26.561 -10.942 -0.018 223 HA ARG 41 HA ARG 41 26.223 -13.275 -0.152 224 1HB ARG 41 2HB ARG 41 23.906 -12.120 0.936 225 2HB ARG 41 1HB ARG 41 23.302 -13.168 -0.354 226 1HG ARG 41 2HG ARG 41 24.070 -15.102 0.669 227 2HG ARG 41 1HG ARG 41 25.399 -14.266 1.472 228 1HD ARG 41 2HD ARG 41 23.308 -13.039 2.692 229 2HD ARG 41 1HD ARG 41 22.586 -14.626 2.394 230 HE ARG 41 HE ARG 41 25.102 -14.128 3.937 231 1HH1 ARG 41 1HH2 ARG 41 22.546 -16.259 2.883 232 2HH1 ARG 41 2HH2 ARG 41 23.015 -17.528 3.963 233 1HH2 ARG 41 1HH1 ARG 41 25.659 -15.768 5.362 234 2HH2 ARG 41 2HH1 ARG 41 24.784 -17.252 5.359 235 H ARG 42 H ARG 42 24.853 -14.944 -1.627 236 HA ARG 42 HA ARG 42 24.530 -13.763 -4.336 237 1HB ARG 42 2HB ARG 42 25.700 -16.500 -4.051 238 2HB ARG 42 1HB ARG 42 25.997 -15.291 -5.290 239 1HG ARG 42 2HG ARG 42 27.334 -13.961 -3.683 240 2HG ARG 42 1HG ARG 42 27.033 -15.172 -2.435 241 1HD ARG 42 2HD ARG 42 28.426 -15.748 -5.080 242 2HD ARG 42 1HD ARG 42 29.249 -15.513 -3.525 243 HE ARG 42 HE ARG 42 27.123 -17.512 -3.368 244 1HH1 ARG 42 1HH2 ARG 42 30.434 -16.938 -4.296 245 2HH1 ARG 42 2HH2 ARG 42 30.924 -18.560 -4.001 246 1HH2 ARG 42 1HH1 ARG 42 27.776 -19.632 -2.980 247 2HH2 ARG 42 2HH1 ARG 42 29.421 -20.095 -3.245 248 H GLU 43 H GLU 43 24.268 -17.042 -2.971 249 HA GLU 43 HA GLU 43 21.398 -17.086 -3.757 250 1HB GLU 43 2HB GLU 43 23.288 -19.448 -3.921 251 2HB GLU 43 1HB GLU 43 21.741 -19.240 -4.739 252 1HG GLU 43 2HG GLU 43 22.969 -18.587 -6.537 253 2HG GLU 43 1HG GLU 43 23.201 -17.075 -5.667 254 H GLY 44 H GLY 44 20.849 -16.676 -1.522 255 1HA GLY 44 2HA GLY 44 20.156 -18.761 0.113 256 2HA GLY 44 1HA GLY 44 21.838 -18.484 0.571 257 H GLN 45 HN GLN 45 18.868 -16.581 -0.017 258 HA GLN 45 HA GLN 45 19.214 -15.236 2.596 259 1HB GLN 45 2HB GLN 45 20.395 -14.173 0.338 260 2HB GLN 45 1HB GLN 45 18.845 -13.332 0.371 261 1HG GLN 45 2HG GLN 45 19.926 -13.458 3.041 262 2HG GLN 45 1HG GLN 45 21.135 -12.778 1.953 263 1HE2 GLN 45 1HE2 GLN 45 17.563 -12.441 1.685 264 2HE2 GLN 45 2HE2 GLN 45 17.575 -10.746 1.837 Start of MODEL 13 1 1H ALA 1 1HT ALA 1 39.481 46.662 16.762 2 2H ALA 1 2HT ALA 1 38.513 48.030 16.532 3 3H ALA 1 3HT ALA 1 39.347 47.363 15.214 4 HA ALA 1 HA ALA 1 37.150 46.010 16.724 5 1HB ALA 1 1HB ALA 1 36.392 47.960 15.423 6 2HB ALA 1 2HB ALA 1 35.890 46.479 14.607 7 3HB ALA 1 3HB ALA 1 37.278 47.383 14.009 8 H LEU 2 H LEU 2 37.375 43.801 16.499 9 HA LEU 2 HA LEU 2 37.939 42.528 13.981 10 1HB LEU 2 2HB LEU 2 40.183 41.575 14.675 11 2HB LEU 2 1HB LEU 2 40.208 43.314 14.390 12 HG LEU 2 HG LEU 2 39.486 42.883 17.128 13 1HD1 LEU 2 1HD1 LEU 2 41.150 40.793 16.155 14 2HD1 LEU 2 2HD1 LEU 2 40.722 41.144 17.830 15 3HD1 LEU 2 3HD1 LEU 2 42.174 41.854 17.125 16 1HD2 LEU 2 1HD2 LEU 2 41.059 44.525 17.469 17 2HD2 LEU 2 2HD2 LEU 2 40.913 44.695 15.720 18 3HD2 LEU 2 3HD2 LEU 2 42.241 43.760 16.405 19 H ALA 3 H ALA 3 37.747 40.178 14.198 20 HA ALA 3 HA ALA 3 36.589 39.334 16.805 21 1HB ALA 3 1HB ALA 3 35.146 39.358 14.761 22 2HB ALA 3 2HB ALA 3 35.309 37.745 15.455 23 3HB ALA 3 3HB ALA 3 36.237 38.185 14.021 24 H ARG 4 H ARG 4 37.016 37.025 17.408 25 HA ARG 4 HA ARG 4 39.165 35.545 16.133 26 1HB ARG 4 2HB ARG 4 40.601 35.822 18.332 27 2HB ARG 4 1HB ARG 4 40.676 37.054 17.076 28 1HG ARG 4 2HG ARG 4 39.842 38.628 18.471 29 2HG ARG 4 1HG ARG 4 38.481 37.596 18.912 30 1HD ARG 4 2HD ARG 4 41.161 36.896 20.061 31 2HD ARG 4 1HD ARG 4 40.303 38.295 20.736 32 HE ARG 4 HE ARG 4 38.923 35.646 20.405 33 1HH1 ARG 4 1HH2 ARG 4 39.804 38.420 22.346 34 2HH1 ARG 4 2HH2 ARG 4 38.843 37.928 23.690 35 1HH2 ARG 4 1HH1 ARG 4 37.676 35.036 22.181 36 2HH2 ARG 4 2HH1 ARG 4 37.645 36.022 23.601 37 H CYS 5 H CYS 5 37.555 33.842 16.344 38 HA CYS 5 HA CYS 5 37.665 32.442 18.928 39 1HB CYS 5 2HB CYS 5 35.875 33.954 19.422 40 2HB CYS 5 1HB CYS 5 35.151 33.727 17.831 41 HA PRO 6 HA PRO 6 37.355 29.541 15.447 42 1HB PRO 6 2HB PRO 6 38.814 27.553 16.632 43 2HB PRO 6 1HB PRO 6 39.563 28.934 15.809 44 1HG PRO 6 2HG PRO 6 39.234 28.407 18.705 45 2HG PRO 6 1HG PRO 6 40.536 29.245 17.850 46 1HD PRO 6 2HD PRO 6 38.487 30.477 19.252 47 2HD PRO 6 1HD PRO 6 39.497 31.258 18.017 48 H GLY 7 H GLY 7 36.136 27.520 15.267 49 1HA GLY 7 2HA GLY 7 34.717 25.774 16.033 50 2HA GLY 7 1HA GLY 7 35.027 26.293 17.690 51 H CYS 8 H CYS 8 34.178 28.901 17.743 52 HA CYS 8 HA CYS 8 31.276 28.555 17.636 53 1HB CYS 8 2HB CYS 8 31.251 30.603 18.829 54 2HB CYS 8 1HB CYS 8 32.726 29.805 19.362 55 H GLY 9 H GLY 9 33.682 30.302 15.716 56 1HA GLY 9 2HA GLY 9 31.673 31.759 14.166 57 2HA GLY 9 1HA GLY 9 33.401 31.713 13.831 58 H GLN 10 H GLN 10 34.086 29.279 13.226 59 HA GLN 10 HA GLN 10 32.062 28.056 11.445 60 1HB GLN 10 2HB GLN 10 34.575 29.477 10.724 61 2HB GLN 10 1HB GLN 10 34.218 28.004 9.825 62 1HG GLN 10 2HG GLN 10 31.988 28.899 9.248 63 2HG GLN 10 1HG GLN 10 32.354 30.376 10.138 64 1HE2 GLN 10 1HE2 GLN 10 31.790 30.790 7.489 65 2HE2 GLN 10 2HE2 GLN 10 33.201 31.089 6.595 66 H GLY 11 H GLY 11 35.575 27.740 12.112 67 1HA GLY 11 2HA GLY 11 36.665 25.906 13.203 68 2HA GLY 11 1HA GLY 11 35.138 25.021 13.188 69 H VAL 12 H VAL 12 34.344 24.499 10.884 70 HA VAL 12 HA VAL 12 36.630 23.925 9.047 71 HB VAL 12 HB VAL 12 34.479 21.963 9.919 72 1HG1 VAL 12 1HG1 VAL 12 35.992 20.324 8.748 73 2HG1 VAL 12 2HG1 VAL 12 36.916 21.694 8.134 74 3HG1 VAL 12 3HG1 VAL 12 35.229 21.488 7.663 75 1HG2 VAL 12 1HG2 VAL 12 35.922 22.156 11.773 76 2HG2 VAL 12 2HG2 VAL 12 37.345 22.386 10.756 77 3HG2 VAL 12 3HG2 VAL 12 36.591 20.796 10.871 78 H GLN 13 H GLN 13 33.401 22.584 8.558 79 HA GLN 13 HA GLN 13 32.389 24.811 6.990 80 1HB GLN 13 2HB GLN 13 34.329 23.681 5.698 81 2HB GLN 13 1HB GLN 13 33.206 22.344 5.454 82 1HG GLN 13 2HG GLN 13 32.373 23.466 3.687 83 2HG GLN 13 1HG GLN 13 31.734 24.657 4.817 84 1HE2 GLN 13 1HE2 GLN 13 35.101 23.937 3.705 85 2HE2 GLN 13 2HE2 GLN 13 35.438 25.534 3.241 86 H ALA 14 H ALA 14 31.460 22.842 9.073 87 HA ALA 14 HA ALA 14 28.912 22.104 7.760 88 1HB ALA 14 1HB ALA 14 30.794 20.099 9.057 89 2HB ALA 14 2HB ALA 14 30.427 20.207 7.334 90 3HB ALA 14 3HB ALA 14 29.168 19.735 8.475 91 H GLY 15 H GLY 15 27.228 22.261 9.235 92 1HA GLY 15 2HA GLY 15 27.986 22.683 12.100 93 2HA GLY 15 1HA GLY 15 26.552 23.372 11.337 94 H CYS 16 H CYS 16 28.019 20.156 11.900 95 HA CYS 16 HA CYS 16 25.395 18.835 11.896 96 1HB CYS 16 2HB CYS 16 28.143 17.846 12.726 97 2HB CYS 16 1HB CYS 16 26.744 16.834 12.343 98 HA PRO 17 HA PRO 17 24.911 19.920 16.242 99 1HB PRO 17 2HB PRO 17 22.356 18.946 16.481 100 2HB PRO 17 1HB PRO 17 22.731 20.530 15.769 101 1HG PRO 17 2HG PRO 17 22.107 17.946 14.426 102 2HG PRO 17 1HG PRO 17 21.608 19.590 13.994 103 1HD PRO 17 2HD PRO 17 23.616 18.258 12.725 104 2HD PRO 17 1HD PRO 17 23.554 20.031 12.875 105 H GLY 18 H GLY 18 26.486 18.300 16.909 106 1HA GLY 18 2HA GLY 18 26.566 16.516 18.619 107 2HA GLY 18 1HA GLY 18 25.219 15.733 17.790 108 H GLY 19 H GLY 19 26.755 16.532 15.167 109 1HA GLY 19 2HA GLY 19 28.945 15.675 14.273 110 2HA GLY 19 1HA GLY 19 28.687 14.243 15.280 111 H CYS 20 H CYS 20 28.790 14.787 12.228 112 HA CYS 20 HA CYS 20 26.256 13.312 11.594 113 1HB CYS 20 2HB CYS 20 26.500 14.481 9.332 114 2HB CYS 20 1HB CYS 20 26.060 15.510 10.699 115 H VAL 21 H VAL 21 29.638 12.963 11.642 116 HA VAL 21 HA VAL 21 29.480 10.564 9.947 117 HB VAL 21 HB VAL 21 29.720 12.514 8.377 118 1HG1 VAL 21 1HG1 VAL 21 32.354 12.894 9.836 119 2HG1 VAL 21 2HG1 VAL 21 30.986 14.007 9.845 120 3HG1 VAL 21 3HG1 VAL 21 31.885 13.725 8.355 121 1HG2 VAL 21 1HG2 VAL 21 31.336 11.473 7.002 122 2HG2 VAL 21 2HG2 VAL 21 30.775 10.161 8.040 123 3HG2 VAL 21 3HG2 VAL 21 32.308 10.961 8.382 124 H GLU 22 H GLU 22 30.145 11.003 12.736 125 HA GLU 22 HA GLU 22 33.071 10.687 12.882 126 1HB GLU 22 2HB GLU 22 30.899 11.030 14.973 127 2HB GLU 22 1HB GLU 22 32.628 11.014 15.301 128 1HG GLU 22 2HG GLU 22 31.682 12.914 13.194 129 2HG GLU 22 1HG GLU 22 31.292 13.298 14.867 130 H GLU 23 H GLU 23 31.798 8.483 11.680 131 HA GLU 23 HA GLU 23 31.418 6.154 11.877 132 1HB GLU 23 2HB GLU 23 33.900 7.048 13.062 133 2HB GLU 23 1HB GLU 23 33.349 5.570 13.849 134 1HG GLU 23 2HG GLU 23 33.168 5.655 10.873 135 2HG GLU 23 1HG GLU 23 34.782 5.526 11.573 136 H GLU 24 H GLU 24 29.281 6.858 13.101 137 HA GLU 24 HA GLU 24 29.253 6.381 15.983 138 1HB GLU 24 2HB GLU 24 27.718 7.767 14.173 139 2HB GLU 24 1HB GLU 24 26.722 6.340 14.456 140 1HG GLU 24 2HG GLU 24 26.379 6.846 16.682 141 2HG GLU 24 1HG GLU 24 27.908 7.717 16.832 142 H ASP 25 H ASP 25 27.698 4.758 13.210 143 HA ASP 25 HA ASP 25 28.326 2.092 14.253 144 1HB ASP 25 2HB ASP 25 26.161 3.223 15.374 145 2HB ASP 25 1HB ASP 25 25.405 2.666 13.884 146 H GLY 26 H GLY 26 27.082 0.458 12.711 147 1HA GLY 26 2HA GLY 26 26.735 -0.316 10.525 148 2HA GLY 26 1HA GLY 26 26.141 1.302 10.156 149 H GLY 27 H GLY 27 29.395 0.428 11.288 150 1HA GLY 27 2HA GLY 27 30.734 2.112 9.439 151 2HA GLY 27 1HA GLY 27 31.493 0.763 10.282 152 H SER 28 H SER 28 29.587 -1.206 9.085 153 HA SER 28 HA SER 28 31.058 -1.740 6.608 154 1HB SER 28 2HB SER 28 28.562 -3.167 7.509 155 2HB SER 28 1HB SER 28 30.009 -3.843 6.774 156 HG SER 28 HG SER 28 29.407 -3.676 9.341 157 HA PRO 29 HA PRO 29 28.206 0.076 3.770 158 1HB PRO 29 2HB PRO 29 28.080 -1.784 1.755 159 2HB PRO 29 1HB PRO 29 29.492 -0.740 2.037 160 1HG PRO 29 2HG PRO 29 29.061 -3.588 2.805 161 2HG PRO 29 1HG PRO 29 30.523 -2.799 2.192 162 1HD PRO 29 2HD PRO 29 30.125 -3.385 4.818 163 2HD PRO 29 1HD PRO 29 31.129 -2.027 4.263 164 H ALA 30 H ALA 30 26.548 -0.530 5.633 165 HA ALA 30 HA ALA 30 24.623 -2.619 4.785 166 1HB ALA 30 1HB ALA 30 23.662 -2.026 7.086 167 2HB ALA 30 2HB ALA 30 25.072 -0.988 7.287 168 3HB ALA 30 3HB ALA 30 25.281 -2.728 7.082 169 H GLU 31 H GLU 31 24.782 0.879 5.489 170 HA GLU 31 HA GLU 31 21.981 1.340 4.856 171 1HB GLU 31 2HB GLU 31 23.760 2.587 6.383 172 2HB GLU 31 1HB GLU 31 24.086 3.480 4.899 173 1HG GLU 31 2HG GLU 31 21.971 4.441 4.852 174 2HG GLU 31 1HG GLU 31 21.237 3.112 5.747 175 H GLY 32 H GLY 32 24.765 0.873 2.907 176 1HA GLY 32 2HA GLY 32 24.106 2.734 0.782 177 2HA GLY 32 1HA GLY 32 25.244 1.395 0.654 178 H CYS 33 H CYS 33 23.407 -0.679 1.394 179 HA CYS 33 HA CYS 33 21.464 -0.552 -0.883 180 1HB CYS 33 2HB CYS 33 22.049 -3.151 -0.863 181 2HB CYS 33 1HB CYS 33 23.043 -2.003 -1.752 182 H ALA 34 H ALA 34 19.701 -0.133 0.483 183 HA ALA 34 HA ALA 34 18.992 -2.339 2.401 184 1HB ALA 34 1HB ALA 34 18.102 -0.672 3.852 185 2HB ALA 34 2HB ALA 34 18.094 0.547 2.580 186 3HB ALA 34 3HB ALA 34 19.622 0.016 3.282 187 H GLU 35 H GLU 35 18.363 -2.186 -0.462 188 HA GLU 35 HA GLU 35 15.584 -1.304 -0.773 189 1HB GLU 35 2HB GLU 35 17.296 -3.115 -2.514 190 2HB GLU 35 1HB GLU 35 15.880 -2.202 -3.030 191 1HG GLU 35 2HG GLU 35 17.286 -0.535 -3.598 192 2HG GLU 35 1HG GLU 35 17.561 -0.282 -1.877 193 H ALA 36 H ALA 36 14.937 -3.792 -2.377 194 HA ALA 36 HA ALA 36 13.612 -5.250 -0.225 195 1HB ALA 36 1HB ALA 36 12.672 -4.809 -2.513 196 2HB ALA 36 2HB ALA 36 12.652 -6.516 -2.077 197 3HB ALA 36 3HB ALA 36 13.884 -5.905 -3.183 198 H GLU 37 H GLU 37 16.561 -5.635 -2.094 199 HA GLU 37 HA GLU 37 16.931 -8.388 -1.038 200 1HB GLU 37 2HB GLU 37 17.316 -7.416 -3.513 201 2HB GLU 37 1HB GLU 37 18.921 -7.070 -2.821 202 1HG GLU 37 2HG GLU 37 19.020 -9.487 -2.051 203 2HG GLU 37 1HG GLU 37 17.536 -9.770 -2.963 204 H GLY 38 H GLY 38 18.464 -5.182 -1.043 205 1HA GLY 38 2HA GLY 38 19.775 -4.210 0.668 206 2HA GLY 38 1HA GLY 38 19.686 -5.740 1.557 207 H CYS 39 H CYS 39 21.629 -6.742 1.723 208 HA CYS 39 HA CYS 39 23.408 -6.900 -0.650 209 1HB CYS 39 2HB CYS 39 23.781 -5.170 1.713 210 2HB CYS 39 1HB CYS 39 25.187 -6.155 1.321 211 H LEU 40 H LEU 40 21.948 -8.967 0.691 212 HA LEU 40 HA LEU 40 23.850 -10.329 2.483 213 1HB LEU 40 2HB LEU 40 21.027 -10.842 1.529 214 2HB LEU 40 1HB LEU 40 21.896 -11.990 2.548 215 HG LEU 40 HG LEU 40 21.407 -9.078 3.255 216 1HD1 LEU 40 1HD1 LEU 40 19.313 -10.292 3.310 217 2HD1 LEU 40 2HD1 LEU 40 19.871 -10.067 4.967 218 3HD1 LEU 40 3HD1 LEU 40 20.065 -11.632 4.178 219 1HD2 LEU 40 1HD2 LEU 40 23.047 -9.442 4.758 220 2HD2 LEU 40 2HD2 LEU 40 23.156 -11.141 4.302 221 3HD2 LEU 40 3HD2 LEU 40 21.993 -10.632 5.525 222 H ARG 41 H ARG 41 25.026 -12.144 1.880 223 HA ARG 41 HA ARG 41 24.757 -13.074 -0.938 224 1HB ARG 41 2HB ARG 41 27.158 -12.963 0.914 225 2HB ARG 41 1HB ARG 41 27.189 -13.559 -0.749 226 1HG ARG 41 2HG ARG 41 26.346 -10.757 0.053 227 2HG ARG 41 1HG ARG 41 27.950 -11.180 -0.543 228 1HD ARG 41 2HD ARG 41 26.976 -11.964 -2.669 229 2HD ARG 41 1HD ARG 41 25.349 -11.601 -2.063 230 HE ARG 41 HE ARG 41 25.779 -9.289 -2.387 231 1HH1 ARG 41 1HH2 ARG 41 28.728 -11.137 -2.499 232 2HH1 ARG 41 2HH2 ARG 41 29.678 -9.818 -3.078 233 1HH2 ARG 41 1HH1 ARG 41 27.031 -7.575 -3.157 234 2HH2 ARG 41 2HH1 ARG 41 28.722 -7.807 -3.458 235 H ARG 42 H ARG 42 24.960 -15.394 -1.277 236 HA ARG 42 HA ARG 42 24.063 -16.984 1.024 237 1HB ARG 42 2HB ARG 42 23.625 -16.940 -1.744 238 2HB ARG 42 1HB ARG 42 24.527 -18.430 -1.464 239 1HG ARG 42 2HG ARG 42 22.783 -18.610 0.580 240 2HG ARG 42 1HG ARG 42 21.809 -17.645 -0.529 241 1HD ARG 42 2HD ARG 42 21.302 -19.932 -1.037 242 2HD ARG 42 1HD ARG 42 22.403 -19.394 -2.324 243 HE ARG 42 HE ARG 42 24.118 -20.330 -0.348 244 1HH1 ARG 42 1HH2 ARG 42 21.389 -21.622 -2.086 245 2HH1 ARG 42 2HH2 ARG 42 21.928 -23.256 -1.963 246 1HH2 ARG 42 1HH1 ARG 42 24.826 -22.467 -0.195 247 2HH2 ARG 42 2HH1 ARG 42 23.877 -23.739 -0.898 248 H GLU 43 H GLU 43 26.801 -16.124 1.295 249 HA GLU 43 HA GLU 43 28.454 -18.465 0.610 250 1HB GLU 43 2HB GLU 43 28.852 -15.650 1.518 251 2HB GLU 43 1HB GLU 43 30.109 -16.819 1.918 252 1HG GLU 43 2HG GLU 43 29.974 -17.508 -0.576 253 2HG GLU 43 1HG GLU 43 29.144 -15.964 -0.806 254 H GLY 44 H GLY 44 27.134 -16.819 3.452 255 1HA GLY 44 2HA GLY 44 28.453 -18.654 5.330 256 2HA GLY 44 1HA GLY 44 27.340 -17.353 5.753 257 H GLN 45 HN GLN 45 27.337 -20.513 4.109 258 HA GLN 45 HA GLN 45 24.507 -20.920 5.014 259 1HB GLN 45 2HB GLN 45 24.472 -22.630 3.260 260 2HB GLN 45 1HB GLN 45 25.117 -21.134 2.590 261 1HG GLN 45 2HG GLN 45 27.394 -22.389 3.539 262 2HG GLN 45 1HG GLN 45 26.424 -23.741 2.953 263 1HE2 GLN 45 1HE2 GLN 45 28.892 -22.165 1.791 264 2HE2 GLN 45 2HE2 GLN 45 28.427 -21.872 0.184 Start of MODEL 14 1 1H ALA 1 1HT ALA 1 50.537 -32.594 -21.046 2 2H ALA 1 2HT ALA 1 49.515 -31.276 -21.362 3 3H ALA 1 3HT ALA 1 50.730 -31.151 -20.178 4 HA ALA 1 HA ALA 1 51.236 -31.528 -23.087 5 1HB ALA 1 1HB ALA 1 50.152 -29.360 -22.374 6 2HB ALA 1 2HB ALA 1 51.761 -29.153 -23.063 7 3HB ALA 1 3HB ALA 1 51.534 -29.080 -21.315 8 H LEU 2 H LEU 2 53.358 -32.046 -23.502 9 HA LEU 2 HA LEU 2 55.594 -32.686 -23.097 10 1HB LEU 2 2HB LEU 2 55.104 -30.103 -21.658 11 2HB LEU 2 1HB LEU 2 56.667 -30.894 -21.463 12 HG LEU 2 HG LEU 2 56.019 -30.993 -24.236 13 1HD1 LEU 2 1HD1 LEU 2 55.281 -28.918 -24.834 14 2HD1 LEU 2 2HD1 LEU 2 56.147 -28.121 -23.521 15 3HD1 LEU 2 3HD1 LEU 2 54.602 -28.910 -23.205 16 1HD2 LEU 2 1HD2 LEU 2 58.101 -29.808 -24.455 17 2HD2 LEU 2 2HD2 LEU 2 58.265 -30.862 -23.050 18 3HD2 LEU 2 3HD2 LEU 2 57.958 -29.140 -22.828 19 H ALA 3 H ALA 3 53.599 -34.004 -21.302 20 HA ALA 3 HA ALA 3 55.466 -35.098 -19.367 21 1HB ALA 3 1HB ALA 3 54.220 -32.722 -18.664 22 2HB ALA 3 2HB ALA 3 54.926 -33.871 -17.528 23 3HB ALA 3 3HB ALA 3 53.201 -33.938 -17.896 24 H ARG 4 H ARG 4 53.495 -36.045 -21.443 25 HA ARG 4 HA ARG 4 51.749 -37.635 -21.696 26 1HB ARG 4 2HB ARG 4 53.647 -38.485 -19.542 27 2HB ARG 4 1HB ARG 4 52.214 -39.477 -19.811 28 1HG ARG 4 2HG ARG 4 53.133 -38.980 -22.390 29 2HG ARG 4 1HG ARG 4 54.618 -39.194 -21.463 30 1HD ARG 4 2HD ARG 4 54.170 -41.407 -20.985 31 2HD ARG 4 1HD ARG 4 52.416 -41.157 -20.954 32 HE ARG 4 HE ARG 4 54.044 -41.692 -23.345 33 1HH1 ARG 4 1HH2 ARG 4 51.082 -40.393 -22.067 34 2HH1 ARG 4 2HH2 ARG 4 50.208 -40.619 -23.537 35 1HH2 ARG 4 1HH1 ARG 4 52.893 -41.978 -25.261 36 2HH2 ARG 4 2HH1 ARG 4 51.227 -41.514 -25.344 37 H CYS 5 H CYS 5 51.026 -35.299 -19.953 38 HA CYS 5 HA CYS 5 48.966 -36.661 -18.249 39 1HB CYS 5 2HB CYS 5 50.596 -35.651 -16.815 40 2HB CYS 5 1HB CYS 5 50.669 -34.196 -17.808 41 HA PRO 6 HA PRO 6 46.488 -34.283 -21.145 42 1HB PRO 6 2HB PRO 6 44.113 -35.490 -20.526 43 2HB PRO 6 1HB PRO 6 45.321 -36.213 -21.605 44 1HG PRO 6 2HG PRO 6 44.686 -36.847 -18.783 45 2HG PRO 6 1HG PRO 6 45.241 -37.908 -20.086 46 1HD PRO 6 2HD PRO 6 46.838 -36.914 -18.046 47 2HD PRO 6 1HD PRO 6 47.428 -37.553 -19.599 48 H GLY 7 H GLY 7 44.958 -35.046 -17.968 49 1HA GLY 7 2HA GLY 7 43.643 -32.451 -17.857 50 2HA GLY 7 1HA GLY 7 43.665 -33.653 -16.565 51 H CYS 8 H CYS 8 46.168 -31.668 -18.222 52 HA CYS 8 HA CYS 8 47.242 -31.003 -15.495 53 1HB CYS 8 2HB CYS 8 48.396 -31.811 -18.076 54 2HB CYS 8 1HB CYS 8 49.208 -30.428 -17.344 55 H GLY 9 H GLY 9 45.213 -29.637 -17.593 56 1HA GLY 9 2HA GLY 9 46.480 -26.926 -17.424 57 2HA GLY 9 1HA GLY 9 45.369 -27.401 -18.717 58 H GLN 10 H GLN 10 44.881 -25.164 -17.001 59 HA GLN 10 HA GLN 10 43.150 -24.237 -15.678 60 1HB GLN 10 2HB GLN 10 42.054 -26.562 -17.175 61 2HB GLN 10 1HB GLN 10 41.063 -25.987 -15.837 62 1HG GLN 10 2HG GLN 10 41.631 -23.611 -16.936 63 2HG GLN 10 1HG GLN 10 41.804 -24.610 -18.380 64 1HE2 GLN 10 1HE2 GLN 10 39.851 -24.573 -19.524 65 2HE2 GLN 10 2HE2 GLN 10 38.312 -24.660 -18.816 66 H GLY 11 H GLY 11 45.111 -26.119 -14.368 67 1HA GLY 11 2HA GLY 11 43.597 -27.720 -12.454 68 2HA GLY 11 1HA GLY 11 45.331 -27.403 -12.399 69 H VAL 12 H VAL 12 42.437 -25.288 -12.239 70 HA VAL 12 HA VAL 12 43.727 -23.856 -9.972 71 HB VAL 12 HB VAL 12 42.896 -22.726 -12.092 72 1HG1 VAL 12 1HG1 VAL 12 40.155 -23.279 -10.916 73 2HG1 VAL 12 2HG1 VAL 12 40.825 -24.166 -12.284 74 3HG1 VAL 12 3HG1 VAL 12 40.514 -22.435 -12.419 75 1HG2 VAL 12 1HG2 VAL 12 41.420 -21.823 -9.606 76 2HG2 VAL 12 2HG2 VAL 12 41.996 -20.817 -10.935 77 3HG2 VAL 12 3HG2 VAL 12 43.151 -21.577 -9.841 78 H GLN 13 H GLN 13 42.554 -26.498 -9.523 79 HA GLN 13 HA GLN 13 41.147 -27.600 -7.982 80 1HB GLN 13 2HB GLN 13 42.243 -25.425 -6.821 81 2HB GLN 13 1HB GLN 13 40.537 -25.004 -6.663 82 1HG GLN 13 2HG GLN 13 40.168 -27.319 -5.692 83 2HG GLN 13 1HG GLN 13 41.920 -27.495 -5.644 84 1HE2 GLN 13 1HE2 GLN 13 41.663 -24.274 -5.068 85 2HE2 GLN 13 2HE2 GLN 13 41.471 -24.285 -3.385 86 H ALA 14 H ALA 14 39.905 -25.847 -10.373 87 HA ALA 14 HA ALA 14 37.733 -25.271 -11.129 88 1HB ALA 14 1HB ALA 14 37.135 -27.620 -9.301 89 2HB ALA 14 2HB ALA 14 37.743 -27.753 -10.952 90 3HB ALA 14 3HB ALA 14 36.140 -27.079 -10.651 91 H GLY 15 H GLY 15 38.612 -23.809 -8.729 92 1HA GLY 15 2HA GLY 15 36.164 -23.654 -7.061 93 2HA GLY 15 1HA GLY 15 37.700 -22.868 -6.705 94 H CYS 16 H CYS 16 38.238 -21.439 -8.982 95 HA CYS 16 HA CYS 16 35.910 -19.549 -9.111 96 1HB CYS 16 2HB CYS 16 38.913 -19.195 -9.350 97 2HB CYS 16 1HB CYS 16 37.761 -17.901 -9.677 98 HA PRO 17 HA PRO 17 36.448 -21.226 -13.387 99 1HB PRO 17 2HB PRO 17 33.780 -21.551 -13.903 100 2HB PRO 17 1HB PRO 17 34.772 -22.795 -13.120 101 1HG PRO 17 2HG PRO 17 32.829 -20.897 -11.932 102 2HG PRO 17 1HG PRO 17 33.208 -22.561 -11.469 103 1HD PRO 17 2HD PRO 17 34.119 -20.317 -10.151 104 2HD PRO 17 1HD PRO 17 34.890 -21.915 -10.081 105 H GLY 18 H GLY 18 37.078 -19.217 -14.265 106 1HA GLY 18 2HA GLY 18 36.229 -17.599 -15.969 107 2HA GLY 18 1HA GLY 18 34.862 -17.301 -14.892 108 H GLY 19 H GLY 19 36.372 -17.158 -12.435 109 1HA GLY 19 2HA GLY 19 38.573 -15.370 -12.525 110 2HA GLY 19 1HA GLY 19 37.090 -14.412 -12.418 111 H CYS 20 H CYS 20 39.280 -14.967 -10.421 112 HA CYS 20 HA CYS 20 37.669 -16.233 -8.237 113 1HB CYS 20 2HB CYS 20 40.174 -16.780 -9.134 114 2HB CYS 20 1HB CYS 20 40.554 -15.577 -7.903 115 H VAL 21 H VAL 21 37.024 -13.574 -8.985 116 HA VAL 21 HA VAL 21 37.722 -12.117 -6.488 117 HB VAL 21 HB VAL 21 37.939 -10.081 -8.213 118 1HG1 VAL 21 1HG1 VAL 21 39.706 -10.613 -6.680 119 2HG1 VAL 21 2HG1 VAL 21 40.432 -10.560 -8.285 120 3HG1 VAL 21 3HG1 VAL 21 40.074 -12.113 -7.530 121 1HG2 VAL 21 1HG2 VAL 21 37.481 -11.674 -10.152 122 2HG2 VAL 21 2HG2 VAL 21 39.073 -12.365 -9.838 123 3HG2 VAL 21 3HG2 VAL 21 38.927 -10.674 -10.311 124 H GLU 22 H GLU 22 35.312 -13.309 -6.877 125 HA GLU 22 HA GLU 22 33.379 -11.635 -8.246 126 1HB GLU 22 2HB GLU 22 33.081 -13.871 -6.221 127 2HB GLU 22 1HB GLU 22 31.821 -13.287 -7.301 128 1HG GLU 22 2HG GLU 22 32.523 -14.854 -8.772 129 2HG GLU 22 1HG GLU 22 33.954 -13.854 -9.016 130 H GLU 23 H GLU 23 34.542 -11.917 -4.912 131 HA GLU 23 HA GLU 23 33.201 -9.415 -4.203 132 1HB GLU 23 2HB GLU 23 31.538 -11.396 -4.065 133 2HB GLU 23 1HB GLU 23 32.475 -11.919 -2.669 134 1HG GLU 23 2HG GLU 23 32.126 -9.479 -1.813 135 2HG GLU 23 1HG GLU 23 30.816 -9.427 -2.996 136 H GLU 24 H GLU 24 35.034 -8.483 -3.270 137 HA GLU 24 HA GLU 24 36.825 -10.100 -1.582 138 1HB GLU 24 2HB GLU 24 36.835 -7.402 -2.886 139 2HB GLU 24 1HB GLU 24 37.881 -7.643 -1.488 140 1HG GLU 24 2HG GLU 24 38.080 -9.907 -3.279 141 2HG GLU 24 1HG GLU 24 38.411 -8.410 -4.150 142 H ASP 25 H ASP 25 37.285 -9.471 0.642 143 HA ASP 25 HA ASP 25 34.916 -8.615 2.130 144 1HB ASP 25 2HB ASP 25 36.300 -9.192 4.061 145 2HB ASP 25 1HB ASP 25 36.499 -10.429 2.825 146 H GLY 26 H GLY 26 38.052 -7.200 1.277 147 1HA GLY 26 2HA GLY 26 38.101 -4.989 3.025 148 2HA GLY 26 1HA GLY 26 38.813 -4.986 1.411 149 H GLY 27 H GLY 27 36.567 -5.216 -0.210 150 1HA GLY 27 2HA GLY 27 35.272 -2.579 0.276 151 2HA GLY 27 1HA GLY 27 35.343 -3.416 -1.276 152 H SER 28 H SER 28 34.091 -4.101 2.022 153 HA SER 28 HA SER 28 31.666 -5.306 0.722 154 1HB SER 28 2HB SER 28 33.352 -5.910 3.112 155 2HB SER 28 1HB SER 28 31.629 -6.248 3.250 156 HG SER 28 HG SER 28 33.418 -7.185 1.235 157 HA PRO 29 HA PRO 29 30.032 -1.560 2.801 158 1HB PRO 29 2HB PRO 29 28.142 -1.008 0.907 159 2HB PRO 29 1HB PRO 29 29.830 -0.485 0.760 160 1HG PRO 29 2HG PRO 29 28.412 -2.705 -0.590 161 2HG PRO 29 1HG PRO 29 29.733 -1.684 -1.175 162 1HD PRO 29 2HD PRO 29 29.998 -4.286 -0.229 163 2HD PRO 29 1HD PRO 29 31.317 -3.109 -0.394 164 H ALA 30 H ALA 30 28.364 -1.724 4.301 165 HA ALA 30 HA ALA 30 26.203 -3.706 3.781 166 1HB ALA 30 1HB ALA 30 28.084 -4.323 5.428 167 2HB ALA 30 2HB ALA 30 26.433 -4.473 6.030 168 3HB ALA 30 3HB ALA 30 27.410 -3.078 6.483 169 H GLU 31 H GLU 31 25.581 -1.206 3.026 170 HA GLU 31 HA GLU 31 23.562 -0.364 4.964 171 1HB GLU 31 2HB GLU 31 25.963 0.676 5.433 172 2HB GLU 31 1HB GLU 31 25.491 1.770 4.133 173 1HG GLU 31 2HG GLU 31 23.282 2.064 5.451 174 2HG GLU 31 1HG GLU 31 24.158 1.355 6.808 175 H GLY 32 H GLY 32 25.326 0.665 2.045 176 1HA GLY 32 2HA GLY 32 23.260 2.219 0.888 177 2HA GLY 32 1HA GLY 32 24.557 1.454 -0.021 178 H CYS 33 H CYS 33 23.636 -1.291 0.939 179 HA CYS 33 HA CYS 33 21.728 -1.747 -1.236 180 1HB CYS 33 2HB CYS 33 21.988 -4.115 -0.492 181 2HB CYS 33 1HB CYS 33 23.541 -3.321 -0.724 182 H ALA 34 H ALA 34 20.139 -0.167 -0.028 183 HA ALA 34 HA ALA 34 18.655 -1.466 2.193 184 1HB ALA 34 1HB ALA 34 17.545 0.706 2.312 185 2HB ALA 34 2HB ALA 34 18.225 1.173 0.754 186 3HB ALA 34 3HB ALA 34 19.282 0.966 2.151 187 H GLU 35 H GLU 35 18.572 -2.683 -0.525 188 HA GLU 35 HA GLU 35 15.804 -2.099 -1.442 189 1HB GLU 35 2HB GLU 35 18.271 -3.444 -2.492 190 2HB GLU 35 1HB GLU 35 16.710 -3.891 -3.187 191 1HG GLU 35 2HG GLU 35 17.667 -2.044 -4.491 192 2HG GLU 35 1HG GLU 35 16.245 -1.469 -3.628 193 H ALA 36 H ALA 36 14.730 -4.348 -2.250 194 HA ALA 36 HA ALA 36 14.384 -5.965 0.196 195 1HB ALA 36 1HB ALA 36 13.047 -6.004 -2.529 196 2HB ALA 36 2HB ALA 36 12.464 -5.139 -1.107 197 3HB ALA 36 3HB ALA 36 12.494 -6.901 -1.116 198 H GLU 37 H GLU 37 16.925 -6.232 -1.462 199 HA GLU 37 HA GLU 37 16.766 -8.828 -2.774 200 1HB GLU 37 2HB GLU 37 19.142 -8.447 -3.118 201 2HB GLU 37 1HB GLU 37 18.310 -6.905 -3.342 202 1HG GLU 37 2HG GLU 37 18.832 -6.394 -0.900 203 2HG GLU 37 1HG GLU 37 19.864 -7.822 -0.901 204 H GLY 38 H GLY 38 17.235 -7.748 0.493 205 1HA GLY 38 2HA GLY 38 16.988 -9.621 2.195 206 2HA GLY 38 1HA GLY 38 18.235 -10.461 1.271 207 H CYS 39 H CYS 39 18.850 -7.106 1.365 208 HA CYS 39 HA CYS 39 21.189 -7.499 3.081 209 1HB CYS 39 2HB CYS 39 20.336 -5.746 1.037 210 2HB CYS 39 1HB CYS 39 20.496 -4.737 2.473 211 H LEU 40 H LEU 40 17.917 -6.236 3.513 212 HA LEU 40 HA LEU 40 18.570 -4.903 6.042 213 1HB LEU 40 2HB LEU 40 16.719 -4.512 4.086 214 2HB LEU 40 1HB LEU 40 15.754 -5.411 5.257 215 HG LEU 40 HG LEU 40 17.424 -2.985 5.969 216 1HD1 LEU 40 1HD1 LEU 40 14.448 -3.196 5.426 217 2HD1 LEU 40 2HD1 LEU 40 15.622 -2.366 4.404 218 3HD1 LEU 40 3HD1 LEU 40 15.282 -1.764 6.025 219 1HD2 LEU 40 1HD2 LEU 40 16.226 -3.051 8.053 220 2HD2 LEU 40 2HD2 LEU 40 16.832 -4.682 7.764 221 3HD2 LEU 40 3HD2 LEU 40 15.136 -4.303 7.455 222 H ARG 41 H ARG 41 16.022 -7.330 5.306 223 HA ARG 41 HA ARG 41 15.173 -9.116 6.593 224 1HB ARG 41 2HB ARG 41 17.795 -9.503 6.044 225 2HB ARG 41 1HB ARG 41 17.860 -9.514 7.810 226 1HG ARG 41 2HG ARG 41 15.613 -11.044 7.247 227 2HG ARG 41 1HG ARG 41 16.748 -11.516 5.982 228 1HD ARG 41 2HD ARG 41 18.225 -11.353 8.429 229 2HD ARG 41 1HD ARG 41 16.761 -12.310 8.741 230 HE ARG 41 HE ARG 41 18.216 -12.925 6.239 231 1HH1 ARG 41 1HH2 ARG 41 17.604 -13.728 9.573 232 2HH1 ARG 41 2HH2 ARG 41 18.080 -15.377 9.381 233 1HH2 ARG 41 1HH1 ARG 41 18.855 -15.076 6.022 234 2HH2 ARG 41 2HH1 ARG 41 18.789 -16.138 7.389 235 H ARG 42 H ARG 42 14.220 -7.123 7.893 236 HA ARG 42 HA ARG 42 15.270 -7.119 10.675 237 1HB ARG 42 2HB ARG 42 14.216 -4.939 10.866 238 2HB ARG 42 1HB ARG 42 15.161 -4.966 9.379 239 1HG ARG 42 2HG ARG 42 13.054 -5.561 8.135 240 2HG ARG 42 1HG ARG 42 12.163 -5.348 9.640 241 1HD ARG 42 2HD ARG 42 13.950 -3.103 8.766 242 2HD ARG 42 1HD ARG 42 12.410 -3.333 7.914 243 HE ARG 42 HE ARG 42 12.370 -3.336 10.904 244 1HH1 ARG 42 1HH2 ARG 42 11.655 -1.739 7.877 245 2HH1 ARG 42 2HH2 ARG 42 10.509 -0.665 8.591 246 1HH2 ARG 42 1HH1 ARG 42 10.908 -1.906 11.816 247 2HH2 ARG 42 2HH1 ARG 42 10.085 -0.754 10.814 248 H GLU 43 H GLU 43 13.212 -8.998 9.205 249 HA GLU 43 HA GLU 43 11.141 -10.008 9.703 250 1HB GLU 43 2HB GLU 43 12.232 -9.232 12.429 251 2HB GLU 43 1HB GLU 43 10.948 -10.412 12.171 252 1HG GLU 43 2HG GLU 43 12.524 -11.706 10.692 253 2HG GLU 43 1HG GLU 43 13.808 -10.597 11.178 254 H GLY 44 H GLY 44 10.036 -8.681 12.503 255 1HA GLY 44 2HA GLY 44 8.462 -6.602 11.030 256 2HA GLY 44 1HA GLY 44 7.819 -7.550 12.374 257 H GLN 45 HN GLN 45 11.113 -6.363 12.418 258 HA GLN 45 HA GLN 45 10.350 -4.588 14.709 259 1HB GLN 45 2HB GLN 45 12.522 -6.449 14.074 260 2HB GLN 45 1HB GLN 45 13.122 -4.896 14.649 261 1HG GLN 45 2HG GLN 45 11.105 -5.316 16.427 262 2HG GLN 45 1HG GLN 45 11.603 -6.981 16.108 263 1HE2 GLN 45 1HE2 GLN 45 14.149 -7.271 16.182 264 2HE2 GLN 45 2HE2 GLN 45 14.949 -6.426 17.415 Start of MODEL 15 1 1H ALA 1 1HT ALA 1 62.601 19.764 9.946 2 2H ALA 1 2HT ALA 1 63.527 20.761 10.960 3 3H ALA 1 3HT ALA 1 62.561 19.536 11.623 4 HA ALA 1 HA ALA 1 63.970 17.827 10.848 5 1HB ALA 1 1HB ALA 1 65.662 18.324 9.135 6 2HB ALA 1 2HB ALA 1 65.265 20.041 9.214 7 3HB ALA 1 3HB ALA 1 64.085 18.891 8.586 8 H LEU 2 H LEU 2 65.088 17.489 12.744 9 HA LEU 2 HA LEU 2 66.528 19.637 14.082 10 1HB LEU 2 2HB LEU 2 66.130 16.678 14.578 11 2HB LEU 2 1HB LEU 2 67.045 17.714 15.673 12 HG LEU 2 HG LEU 2 64.252 18.493 14.834 13 1HD1 LEU 2 1HD1 LEU 2 63.931 16.264 15.682 14 2HD1 LEU 2 2HD1 LEU 2 63.493 17.376 16.978 15 3HD1 LEU 2 3HD1 LEU 2 65.049 16.547 17.017 16 1HD2 LEU 2 1HD2 LEU 2 64.346 19.538 17.133 17 2HD2 LEU 2 2HD2 LEU 2 65.532 20.183 15.999 18 3HD2 LEU 2 3HD2 LEU 2 66.029 19.025 17.234 19 H ALA 3 H ALA 3 68.081 20.044 12.269 20 HA ALA 3 HA ALA 3 70.454 18.277 12.519 21 1HB ALA 3 1HB ALA 3 69.422 19.301 9.865 22 2HB ALA 3 2HB ALA 3 68.941 17.735 10.514 23 3HB ALA 3 3HB ALA 3 70.635 18.046 10.146 24 H ARG 4 H ARG 4 72.388 19.426 11.347 25 HA ARG 4 HA ARG 4 72.651 22.094 12.435 26 1HB ARG 4 2HB ARG 4 74.336 20.271 10.719 27 2HB ARG 4 1HB ARG 4 74.884 21.892 11.146 28 1HG ARG 4 2HG ARG 4 73.851 20.294 13.415 29 2HG ARG 4 1HG ARG 4 75.330 19.675 12.684 30 1HD ARG 4 2HD ARG 4 76.302 21.183 14.142 31 2HD ARG 4 1HD ARG 4 75.968 22.316 12.813 32 HE ARG 4 HE ARG 4 73.632 22.019 14.492 33 1HH1 ARG 4 1HH2 ARG 4 76.786 23.490 14.351 34 2HH1 ARG 4 2HH2 ARG 4 76.358 24.793 15.401 35 1HH2 ARG 4 1HH1 ARG 4 73.082 23.731 15.863 36 2HH2 ARG 4 2HH1 ARG 4 74.266 24.932 16.248 37 H CYS 5 H CYS 5 71.640 20.881 9.303 38 HA CYS 5 HA CYS 5 71.677 23.692 8.282 39 1HB CYS 5 2HB CYS 5 72.287 22.751 6.093 40 2HB CYS 5 1HB CYS 5 73.462 22.263 7.308 41 HA PRO 6 HA PRO 6 67.403 22.877 7.546 42 1HB PRO 6 2HB PRO 6 66.854 24.968 5.868 43 2HB PRO 6 1HB PRO 6 67.105 25.169 7.612 44 1HG PRO 6 2HG PRO 6 68.926 25.768 5.356 45 2HG PRO 6 1HG PRO 6 68.768 26.569 6.926 46 1HD PRO 6 2HD PRO 6 70.763 24.766 6.224 47 2HD PRO 6 1HD PRO 6 70.324 25.233 7.885 48 H GLY 7 H GLY 7 66.670 21.268 6.206 49 1HA GLY 7 2HA GLY 7 65.904 20.474 4.056 50 2HA GLY 7 1HA GLY 7 67.073 21.532 3.275 51 H CYS 8 H CYS 8 68.426 19.790 5.914 52 HA CYS 8 HA CYS 8 69.156 17.410 4.355 53 1HB CYS 8 2HB CYS 8 71.668 18.214 4.711 54 2HB CYS 8 1HB CYS 8 70.742 18.740 3.306 55 H GLY 9 H GLY 9 70.867 16.108 5.689 56 1HA GLY 9 2HA GLY 9 71.898 15.859 7.955 57 2HA GLY 9 1HA GLY 9 70.438 16.599 8.615 58 H GLN 10 H GLN 10 70.666 14.405 9.861 59 HA GLN 10 HA GLN 10 69.682 12.070 8.366 60 1HB GLN 10 2HB GLN 10 70.297 12.485 11.308 61 2HB GLN 10 1HB GLN 10 70.048 10.929 10.522 62 1HG GLN 10 2HG GLN 10 71.999 11.945 8.928 63 2HG GLN 10 1HG GLN 10 72.417 12.725 10.452 64 1HE2 GLN 10 1HE2 GLN 10 71.635 10.647 12.271 65 2HE2 GLN 10 2HE2 GLN 10 72.644 9.308 12.015 66 H GLY 11 H GLY 11 67.746 14.043 8.219 67 1HA GLY 11 2HA GLY 11 65.818 13.733 10.416 68 2HA GLY 11 1HA GLY 11 65.574 14.679 8.948 69 H VAL 12 H VAL 12 66.108 11.221 9.761 70 HA VAL 12 HA VAL 12 63.723 10.586 8.063 71 HB VAL 12 HB VAL 12 65.983 10.359 6.908 72 1HG1 VAL 12 1HG1 VAL 12 67.112 9.471 9.005 73 2HG1 VAL 12 2HG1 VAL 12 67.445 8.566 7.530 74 3HG1 VAL 12 3HG1 VAL 12 66.286 7.945 8.706 75 1HG2 VAL 12 1HG2 VAL 12 63.851 9.052 6.338 76 2HG2 VAL 12 2HG2 VAL 12 64.566 7.707 7.220 77 3HG2 VAL 12 3HG2 VAL 12 65.373 8.347 5.788 78 H GLN 13 H GLN 13 64.305 10.636 11.082 79 HA GLN 13 HA GLN 13 64.403 7.904 12.000 80 1HB GLN 13 2HB GLN 13 64.363 10.573 13.058 81 2HB GLN 13 1HB GLN 13 63.147 9.615 13.905 82 1HG GLN 13 2HG GLN 13 64.709 8.161 14.796 83 2HG GLN 13 1HG GLN 13 65.824 8.363 13.445 84 1HE2 GLN 13 1HE2 GLN 13 67.004 10.524 13.356 85 2HE2 GLN 13 2HE2 GLN 13 67.342 11.314 14.821 86 H ALA 14 H ALA 14 61.834 9.788 10.655 87 HA ALA 14 HA ALA 14 59.542 9.330 10.366 88 1HB ALA 14 1HB ALA 14 59.062 7.064 10.037 89 2HB ALA 14 2HB ALA 14 60.085 6.547 11.376 90 3HB ALA 14 3HB ALA 14 60.815 7.080 9.861 91 H GLY 15 H GLY 15 59.095 10.735 12.229 92 1HA GLY 15 2HA GLY 15 58.111 9.199 14.600 93 2HA GLY 15 1HA GLY 15 58.893 10.773 14.772 94 H CYS 16 H CYS 16 56.098 9.189 13.226 95 HA CYS 16 HA CYS 16 54.729 11.724 12.696 96 1HB CYS 16 2HB CYS 16 54.137 8.784 12.498 97 2HB CYS 16 1HB CYS 16 52.819 9.929 12.342 98 HA PRO 17 HA PRO 17 53.349 11.951 16.953 99 1HB PRO 17 2HB PRO 17 51.952 14.297 16.668 100 2HB PRO 17 1HB PRO 17 53.714 14.225 16.862 101 1HG PRO 17 2HG PRO 17 52.100 14.566 14.380 102 2HG PRO 17 1HG PRO 17 53.611 15.356 14.863 103 1HD PRO 17 2HD PRO 17 53.540 13.305 13.090 104 2HD PRO 17 1HD PRO 17 54.918 13.591 14.182 105 H GLY 18 H GLY 18 51.135 12.523 14.195 106 1HA GLY 18 2HA GLY 18 49.268 10.520 15.054 107 2HA GLY 18 1HA GLY 18 48.682 12.109 15.546 108 H GLY 19 H GLY 19 50.174 10.677 12.649 109 1HA GLY 19 2HA GLY 19 48.081 10.824 10.856 110 2HA GLY 19 1HA GLY 19 48.715 12.479 10.871 111 H CYS 20 H CYS 20 49.751 9.089 10.412 112 HA CYS 20 HA CYS 20 52.057 10.084 8.796 113 1HB CYS 20 2HB CYS 20 51.909 8.255 10.840 114 2HB CYS 20 1HB CYS 20 51.846 7.213 9.424 115 H VAL 21 H VAL 21 49.324 7.826 8.685 116 HA VAL 21 HA VAL 21 49.774 7.457 5.744 117 HB VAL 21 HB VAL 21 47.940 5.877 7.564 118 1HG1 VAL 21 1HG1 VAL 21 48.342 4.121 5.891 119 2HG1 VAL 21 2HG1 VAL 21 49.429 5.193 5.011 120 3HG1 VAL 21 3HG1 VAL 21 47.709 5.573 5.120 121 1HG2 VAL 21 1HG2 VAL 21 50.000 5.608 8.692 122 2HG2 VAL 21 2HG2 VAL 21 50.925 5.659 7.191 123 3HG2 VAL 21 3HG2 VAL 21 49.959 4.238 7.584 124 H GLU 22 H GLU 22 48.714 9.893 6.170 125 HA GLU 22 HA GLU 22 45.802 9.847 6.363 126 1HB GLU 22 2HB GLU 22 47.882 11.693 6.677 127 2HB GLU 22 1HB GLU 22 47.015 12.266 5.254 128 1HG GLU 22 2HG GLU 22 45.707 13.276 6.850 129 2HG GLU 22 1HG GLU 22 44.908 11.708 6.834 130 H GLU 23 H GLU 23 46.568 8.125 4.279 131 HA GLU 23 HA GLU 23 45.638 9.610 1.876 132 1HB GLU 23 2HB GLU 23 47.186 8.316 0.538 133 2HB GLU 23 1HB GLU 23 48.086 9.022 1.876 134 1HG GLU 23 2HG GLU 23 48.270 6.956 3.001 135 2HG GLU 23 1HG GLU 23 46.923 6.248 2.112 136 H GLU 24 H GLU 24 45.528 6.619 3.751 137 HA GLU 24 HA GLU 24 44.060 4.817 3.756 138 1HB GLU 24 2HB GLU 24 42.250 6.675 2.190 139 2HB GLU 24 1HB GLU 24 41.800 5.431 3.351 140 1HG GLU 24 2HG GLU 24 43.183 6.807 5.066 141 2HG GLU 24 1HG GLU 24 43.065 8.114 3.890 142 H ASP 25 H ASP 25 42.579 3.442 2.153 143 HA ASP 25 HA ASP 25 44.175 3.081 -0.340 144 1HB ASP 25 2HB ASP 25 43.602 0.800 -0.147 145 2HB ASP 25 1HB ASP 25 43.752 1.305 1.534 146 H GLY 26 H GLY 26 40.833 3.482 0.804 147 1HA GLY 26 2HA GLY 26 39.361 4.844 -0.720 148 2HA GLY 26 1HA GLY 26 40.007 3.866 -2.040 149 H GLY 27 H GLY 27 37.823 3.893 0.695 150 1HA GLY 27 2HA GLY 27 37.111 1.151 0.785 151 2HA GLY 27 1HA GLY 27 36.044 2.473 1.259 152 H SER 28 H SER 28 36.639 0.069 -1.083 153 HA SER 28 HA SER 28 35.192 1.326 -3.285 154 1HB SER 28 2HB SER 28 35.368 -1.557 -3.450 155 2HB SER 28 1HB SER 28 36.228 -0.341 -4.390 156 HG SER 28 HG SER 28 37.844 -0.313 -2.882 157 HA PRO 29 HA PRO 29 31.713 -1.711 -2.019 158 1HB PRO 29 2HB PRO 29 31.800 -2.830 0.481 159 2HB PRO 29 1HB PRO 29 32.510 -3.598 -0.952 160 1HG PRO 29 2HG PRO 29 33.832 -2.072 1.230 161 2HG PRO 29 1HG PRO 29 34.397 -3.495 0.342 162 1HD PRO 29 2HD PRO 29 35.266 -0.949 -0.140 163 2HD PRO 29 1HD PRO 29 35.278 -2.248 -1.352 164 H ALA 30 H ALA 30 31.560 0.928 -1.739 165 HA ALA 30 HA ALA 30 30.187 1.424 0.861 166 1HB ALA 30 1HB ALA 30 31.557 3.463 -0.916 167 2HB ALA 30 2HB ALA 30 32.401 2.602 0.371 168 3HB ALA 30 3HB ALA 30 31.054 3.667 0.764 169 H GLU 31 H GLU 31 28.733 0.308 -1.255 170 HA GLU 31 HA GLU 31 27.473 2.382 -2.870 171 1HB GLU 31 2HB GLU 31 27.903 -0.107 -3.413 172 2HB GLU 31 1HB GLU 31 26.504 -0.438 -2.391 173 1HG GLU 31 2HG GLU 31 25.266 -0.122 -4.262 174 2HG GLU 31 1HG GLU 31 25.598 1.597 -4.039 175 H GLY 32 H GLY 32 25.976 0.054 -0.612 176 1HA GLY 32 2HA GLY 32 24.746 0.927 1.386 177 2HA GLY 32 1HA GLY 32 24.226 2.271 0.370 178 H CYS 33 H CYS 33 23.998 -1.261 0.680 179 HA CYS 33 HA CYS 33 21.720 -1.420 -1.165 180 1HB CYS 33 2HB CYS 33 21.711 -3.807 -0.305 181 2HB CYS 33 1HB CYS 33 23.255 -3.290 -0.980 182 H ALA 34 H ALA 34 19.630 -1.066 -0.597 183 HA ALA 34 HA ALA 34 18.773 -1.476 2.239 184 1HB ALA 34 1HB ALA 34 17.711 0.781 2.172 185 2HB ALA 34 2HB ALA 34 18.431 1.049 0.584 186 3HB ALA 34 3HB ALA 34 19.462 0.872 2.004 187 H GLU 35 H GLU 35 18.261 -2.534 -0.694 188 HA GLU 35 HA GLU 35 15.362 -2.031 -0.974 189 1HB GLU 35 2HB GLU 35 17.414 -3.634 -2.546 190 2HB GLU 35 1HB GLU 35 15.747 -3.385 -3.058 191 1HG GLU 35 2HG GLU 35 16.489 -1.502 -4.080 192 2HG GLU 35 1HG GLU 35 16.617 -0.813 -2.463 193 H ALA 36 H ALA 36 14.506 -4.514 -1.942 194 HA ALA 36 HA ALA 36 14.246 -6.037 0.572 195 1HB ALA 36 1HB ALA 36 13.034 -6.444 -2.180 196 2HB ALA 36 2HB ALA 36 12.338 -5.433 -0.914 197 3HB ALA 36 3HB ALA 36 12.472 -7.174 -0.676 198 H GLU 37 H GLU 37 16.895 -6.245 -0.508 199 HA GLU 37 HA GLU 37 16.962 -9.151 -1.130 200 1HB GLU 37 2HB GLU 37 18.699 -8.666 -2.846 201 2HB GLU 37 1HB GLU 37 17.159 -7.881 -3.232 202 1HG GLU 37 2HG GLU 37 17.982 -5.766 -2.820 203 2HG GLU 37 1HG GLU 37 19.126 -6.328 -1.600 204 H GLY 38 H GLY 38 17.812 -6.941 1.106 205 1HA GLY 38 2HA GLY 38 19.410 -6.974 2.827 206 2HA GLY 38 1HA GLY 38 19.933 -8.549 2.222 207 H CYS 39 H CYS 39 21.885 -8.621 1.174 208 HA CYS 39 HA CYS 39 22.907 -6.320 -0.342 209 1HB CYS 39 2HB CYS 39 23.329 -6.268 2.350 210 2HB CYS 39 1HB CYS 39 24.757 -7.160 1.823 211 H LEU 40 H LEU 40 24.074 -9.286 1.325 212 HA LEU 40 HA LEU 40 26.005 -9.962 -0.681 213 1HB LEU 40 2HB LEU 40 25.872 -10.690 1.741 214 2HB LEU 40 1HB LEU 40 24.581 -11.794 1.265 215 HG LEU 40 HG LEU 40 27.016 -11.924 -0.414 216 1HD1 LEU 40 1HD1 LEU 40 28.394 -13.036 1.164 217 2HD1 LEU 40 2HD1 LEU 40 27.091 -13.152 2.346 218 3HD1 LEU 40 3HD1 LEU 40 27.831 -11.588 1.997 219 1HD2 LEU 40 1HD2 LEU 40 26.482 -14.242 -0.439 220 2HD2 LEU 40 2HD2 LEU 40 24.926 -13.415 -0.461 221 3HD2 LEU 40 3HD2 LEU 40 25.529 -14.120 1.040 222 H ARG 41 H ARG 41 22.563 -10.371 -0.582 223 HA ARG 41 HA ARG 41 21.051 -11.318 -2.111 224 1HB ARG 41 2HB ARG 41 23.467 -10.617 -3.523 225 2HB ARG 41 1HB ARG 41 22.820 -12.110 -4.200 226 1HG ARG 41 2HG ARG 41 20.598 -11.021 -4.438 227 2HG ARG 41 1HG ARG 41 21.280 -9.522 -3.806 228 1HD ARG 41 2HD ARG 41 21.289 -9.388 -6.240 229 2HD ARG 41 1HD ARG 41 22.968 -9.593 -5.701 230 HE ARG 41 HE ARG 41 21.889 -12.195 -6.034 231 1HH1 ARG 41 1HH2 ARG 41 22.613 -9.375 -7.940 232 2HH1 ARG 41 2HH2 ARG 41 22.910 -10.275 -9.384 233 1HH2 ARG 41 1HH1 ARG 41 22.299 -13.369 -7.912 234 2HH2 ARG 41 2HH1 ARG 41 22.741 -12.542 -9.365 235 H ARG 42 H ARG 42 21.049 -13.078 -0.420 236 HA ARG 42 HA ARG 42 22.059 -15.648 -1.518 237 1HB ARG 42 2HB ARG 42 23.258 -14.643 0.505 238 2HB ARG 42 1HB ARG 42 21.759 -14.895 1.403 239 1HG ARG 42 2HG ARG 42 21.976 -17.189 1.400 240 2HG ARG 42 1HG ARG 42 22.837 -17.209 -0.135 241 1HD ARG 42 2HD ARG 42 24.234 -15.864 2.116 242 2HD ARG 42 1HD ARG 42 24.095 -17.629 2.217 243 HE ARG 42 HE ARG 42 24.827 -16.965 -0.458 244 1HH1 ARG 42 1HH2 ARG 42 26.090 -16.901 2.781 245 2HH1 ARG 42 2HH2 ARG 42 27.738 -17.048 2.285 246 1HH2 ARG 42 1HH1 ARG 42 26.988 -17.164 -1.111 247 2HH2 ARG 42 2HH1 ARG 42 28.249 -17.201 0.071 248 H GLU 43 H GLU 43 19.703 -15.325 -2.450 249 HA GLU 43 HA GLU 43 17.421 -15.473 -0.753 250 1HB GLU 43 2HB GLU 43 17.872 -16.347 -3.622 251 2HB GLU 43 1HB GLU 43 16.287 -16.135 -2.876 252 1HG GLU 43 2HG GLU 43 16.461 -13.837 -2.826 253 2HG GLU 43 1HG GLU 43 18.212 -13.864 -2.651 254 H GLY 44 H GLY 44 18.038 -17.157 0.811 255 1HA GLY 44 2HA GLY 44 17.894 -19.334 1.670 256 2HA GLY 44 1HA GLY 44 16.772 -19.642 0.349 257 H GLN 45 HN GLN 45 20.250 -18.864 0.307 258 HA GLN 45 HA GLN 45 20.789 -21.570 -0.843 259 1HB GLN 45 2HB GLN 45 22.162 -20.473 -2.616 260 2HB GLN 45 1HB GLN 45 20.454 -20.035 -2.723 261 1HG GLN 45 2HG GLN 45 20.984 -17.864 -2.518 262 2HG GLN 45 1HG GLN 45 21.750 -18.182 -0.966 263 1HE2 GLN 45 1HE2 GLN 45 22.507 -18.669 -4.474 264 2HE2 GLN 45 2HE2 GLN 45 24.143 -18.236 -4.323 Start of MODEL 16 1 1H ALA 1 1HT ALA 1 60.258 23.063 -1.579 2 2H ALA 1 2HT ALA 1 60.107 24.722 -1.261 3 3H ALA 1 3HT ALA 1 58.793 23.852 -1.896 4 HA ALA 1 HA ALA 1 59.988 23.507 0.816 5 1HB ALA 1 1HB ALA 1 58.644 25.571 0.360 6 2HB ALA 1 2HB ALA 1 57.855 24.503 1.520 7 3HB ALA 1 3HB ALA 1 57.301 24.550 -0.154 8 H LEU 2 H LEU 2 58.368 22.116 2.144 9 HA LEU 2 HA LEU 2 57.648 19.740 0.529 10 1HB LEU 2 2HB LEU 2 57.838 18.553 2.632 11 2HB LEU 2 1HB LEU 2 59.229 19.626 2.482 12 HG LEU 2 HG LEU 2 57.011 21.011 3.753 13 1HD1 LEU 2 1HD1 LEU 2 58.049 18.612 5.275 14 2HD1 LEU 2 2HD1 LEU 2 56.514 18.592 4.406 15 3HD1 LEU 2 3HD1 LEU 2 56.756 19.717 5.743 16 1HD2 LEU 2 1HD2 LEU 2 58.929 22.010 4.428 17 2HD2 LEU 2 2HD2 LEU 2 59.897 20.585 4.045 18 3HD2 LEU 2 3HD2 LEU 2 59.065 20.697 5.596 19 H ALA 3 H ALA 3 56.057 22.420 1.806 20 HA ALA 3 HA ALA 3 53.744 21.396 3.063 21 1HB ALA 3 1HB ALA 3 54.129 23.790 1.237 22 2HB ALA 3 2HB ALA 3 54.368 23.760 2.984 23 3HB ALA 3 3HB ALA 3 52.750 23.559 2.315 24 H ARG 4 H ARG 4 54.408 21.782 -0.428 25 HA ARG 4 HA ARG 4 51.971 20.164 -0.972 26 1HB ARG 4 2HB ARG 4 52.785 22.853 -1.870 27 2HB ARG 4 1HB ARG 4 52.238 21.796 -3.171 28 1HG ARG 4 2HG ARG 4 50.195 22.639 -2.509 29 2HG ARG 4 1HG ARG 4 50.292 21.259 -1.418 30 1HD ARG 4 2HD ARG 4 51.686 23.327 -0.089 31 2HD ARG 4 1HD ARG 4 50.228 24.087 -0.759 32 HE ARG 4 HE ARG 4 49.740 21.470 0.488 33 1HH1 ARG 4 1HH2 ARG 4 49.955 24.912 0.962 34 2HH1 ARG 4 2HH2 ARG 4 48.900 24.915 2.325 35 1HH2 ARG 4 1HH1 ARG 4 48.349 21.489 2.273 36 2HH2 ARG 4 2HH1 ARG 4 48.005 22.977 3.075 37 H CYS 5 H CYS 5 52.348 18.437 -2.342 38 HA CYS 5 HA CYS 5 55.045 18.273 -3.642 39 1HB CYS 5 2HB CYS 5 54.205 16.616 -1.840 40 2HB CYS 5 1HB CYS 5 53.117 16.015 -3.087 41 HA PRO 6 HA PRO 6 52.566 18.752 -7.351 42 1HB PRO 6 2HB PRO 6 54.674 18.821 -9.093 43 2HB PRO 6 1HB PRO 6 54.177 20.214 -8.114 44 1HG PRO 6 2HG PRO 6 56.421 18.308 -7.697 45 2HG PRO 6 1HG PRO 6 56.347 20.051 -7.390 46 1HD PRO 6 2HD PRO 6 56.132 18.141 -5.440 47 2HD PRO 6 1HD PRO 6 55.444 19.777 -5.312 48 H GLY 7 H GLY 7 51.540 16.796 -7.753 49 1HA GLY 7 2HA GLY 7 51.180 14.704 -8.752 50 2HA GLY 7 1HA GLY 7 52.713 14.926 -9.590 51 H CYS 8 H CYS 8 51.936 14.603 -6.102 52 HA CYS 8 HA CYS 8 54.205 12.748 -5.780 53 1HB CYS 8 2HB CYS 8 52.760 14.595 -4.212 54 2HB CYS 8 1HB CYS 8 52.457 13.021 -3.482 55 H GLY 9 H GLY 9 53.620 10.777 -4.222 56 1HA GLY 9 2HA GLY 9 51.836 9.057 -5.727 57 2HA GLY 9 1HA GLY 9 52.709 8.604 -4.263 58 H GLN 10 H GLN 10 49.891 8.096 -4.943 59 HA GLN 10 HA GLN 10 48.230 9.846 -3.315 60 1HB GLN 10 2HB GLN 10 47.971 7.631 -5.198 61 2HB GLN 10 1HB GLN 10 46.882 7.439 -3.825 62 1HG GLN 10 2HG GLN 10 46.843 10.189 -4.666 63 2HG GLN 10 1HG GLN 10 46.554 9.154 -6.064 64 1HE2 GLN 10 1HE2 GLN 10 45.000 7.134 -5.298 65 2HE2 GLN 10 2HE2 GLN 10 43.606 7.643 -4.477 66 H GLY 11 H GLY 11 50.265 9.006 -1.647 67 1HA GLY 11 2HA GLY 11 49.485 6.617 -0.146 68 2HA GLY 11 1HA GLY 11 50.777 7.738 0.289 69 H VAL 12 H VAL 12 49.668 10.105 0.694 70 HA VAL 12 HA VAL 12 47.272 9.723 2.434 71 HB VAL 12 HB VAL 12 49.281 9.516 3.814 72 1HG1 VAL 12 1HG1 VAL 12 50.848 11.466 3.991 73 2HG1 VAL 12 2HG1 VAL 12 50.055 12.173 2.583 74 3HG1 VAL 12 3HG1 VAL 12 50.916 10.638 2.439 75 1HG2 VAL 12 1HG2 VAL 12 47.219 10.951 4.528 76 2HG2 VAL 12 2HG2 VAL 12 48.310 12.322 4.322 77 3HG2 VAL 12 3HG2 VAL 12 48.698 11.053 5.482 78 H GLN 13 H GLN 13 46.591 10.787 0.209 79 HA GLN 13 HA GLN 13 47.163 13.630 -0.065 80 1HB GLN 13 2HB GLN 13 46.684 11.936 -1.913 81 2HB GLN 13 1HB GLN 13 44.995 11.986 -1.401 82 1HG GLN 13 2HG GLN 13 44.931 13.657 -2.994 83 2HG GLN 13 1HG GLN 13 45.412 14.627 -1.601 84 1HE2 GLN 13 1HE2 GLN 13 46.233 14.085 -4.794 85 2HE2 GLN 13 2HE2 GLN 13 47.870 14.529 -4.731 86 H ALA 14 H ALA 14 44.492 11.657 1.166 87 HA ALA 14 HA ALA 14 42.900 14.081 1.799 88 1HB ALA 14 1HB ALA 14 41.945 12.002 0.734 89 2HB ALA 14 2HB ALA 14 41.140 12.452 2.237 90 3HB ALA 14 3HB ALA 14 42.307 11.130 2.223 91 H GLY 15 H GLY 15 41.937 14.165 4.056 92 1HA GLY 15 2HA GLY 15 43.936 14.216 6.085 93 2HA GLY 15 1HA GLY 15 42.198 14.307 6.380 94 H CYS 16 H CYS 16 41.602 11.661 5.189 95 HA CYS 16 HA CYS 16 42.747 9.958 7.378 96 1HB CYS 16 2HB CYS 16 40.414 8.903 5.984 97 2HB CYS 16 1HB CYS 16 40.635 9.210 7.703 98 HA PRO 17 HA PRO 17 44.686 8.260 3.610 99 1HB PRO 17 2HB PRO 17 46.743 7.043 4.951 100 2HB PRO 17 1HB PRO 17 46.759 8.754 4.476 101 1HG PRO 17 2HG PRO 17 46.123 7.535 7.124 102 2HG PRO 17 1HG PRO 17 47.071 8.984 6.749 103 1HD PRO 17 2HD PRO 17 44.515 9.109 7.620 104 2HD PRO 17 1HD PRO 17 45.203 10.308 6.496 105 H GLY 18 H GLY 18 43.446 6.548 2.927 106 1HA GLY 18 2HA GLY 18 42.588 4.369 2.781 107 2HA GLY 18 1HA GLY 18 43.884 3.893 3.880 108 H GLY 19 H GLY 19 41.716 6.368 5.022 109 1HA GLY 19 2HA GLY 19 39.874 4.475 6.314 110 2HA GLY 19 1HA GLY 19 41.010 5.256 7.421 111 H CYS 20 H CYS 20 39.097 6.383 4.610 112 HA CYS 20 HA CYS 20 37.996 8.563 6.362 113 1HB CYS 20 2HB CYS 20 39.811 8.927 4.409 114 2HB CYS 20 1HB CYS 20 38.348 8.987 3.428 115 H VAL 21 H VAL 21 36.039 7.451 6.694 116 HA VAL 21 HA VAL 21 34.352 6.996 4.261 117 HB VAL 21 HB VAL 21 33.279 5.222 5.699 118 1HG1 VAL 21 1HG1 VAL 21 36.196 4.577 5.624 119 2HG1 VAL 21 2HG1 VAL 21 35.418 5.008 4.101 120 3HG1 VAL 21 3HG1 VAL 21 34.826 3.635 5.036 121 1HG2 VAL 21 1HG2 VAL 21 35.675 5.286 7.476 122 2HG2 VAL 21 2HG2 VAL 21 34.044 4.712 7.816 123 3HG2 VAL 21 3HG2 VAL 21 34.385 6.441 7.807 124 H GLU 22 H GLU 22 34.453 9.527 5.607 125 HA GLU 22 HA GLU 22 31.868 9.613 7.057 126 1HB GLU 22 2HB GLU 22 34.376 11.299 7.025 127 2HB GLU 22 1HB GLU 22 32.878 11.880 7.747 128 1HG GLU 22 2HG GLU 22 33.176 9.287 8.753 129 2HG GLU 22 1HG GLU 22 34.800 9.973 8.810 130 H GLU 23 H GLU 23 31.773 9.412 4.224 131 HA GLU 23 HA GLU 23 31.350 12.181 3.259 132 1HB GLU 23 2HB GLU 23 32.667 10.131 2.143 133 2HB GLU 23 1HB GLU 23 31.061 9.769 1.516 134 1HG GLU 23 2HG GLU 23 31.723 11.199 -0.143 135 2HG GLU 23 1HG GLU 23 31.170 12.427 0.998 136 H GLU 24 H GLU 24 29.661 9.015 3.038 137 HA GLU 24 HA GLU 24 27.116 10.197 2.336 138 1HB GLU 24 2HB GLU 24 28.086 7.477 3.226 139 2HB GLU 24 1HB GLU 24 26.381 7.790 2.902 140 1HG GLU 24 2HG GLU 24 26.812 7.395 0.728 141 2HG GLU 24 1HG GLU 24 27.711 8.912 0.712 142 H ASP 25 H ASP 25 25.189 10.256 3.693 143 HA ASP 25 HA ASP 25 25.817 10.749 6.560 144 1HB ASP 25 2HB ASP 25 23.821 12.029 6.548 145 2HB ASP 25 1HB ASP 25 24.563 12.338 4.982 146 H GLY 26 H GLY 26 25.742 7.990 5.653 147 1HA GLY 26 2HA GLY 26 24.582 6.603 7.666 148 2HA GLY 26 1HA GLY 26 23.189 6.871 6.615 149 H GLY 27 H GLY 27 23.158 5.828 4.535 150 1HA GLY 27 2HA GLY 27 25.361 3.878 3.988 151 2HA GLY 27 1HA GLY 27 23.691 3.311 4.052 152 H SER 28 H SER 28 25.743 3.569 1.792 153 HA SER 28 HA SER 28 24.467 5.489 -0.038 154 1HB SER 28 2HB SER 28 26.918 4.957 0.086 155 2HB SER 28 1HB SER 28 26.552 3.329 -0.475 156 HG SER 28 HG SER 28 27.089 5.301 -1.986 157 HA PRO 29 HA PRO 29 21.566 2.642 -1.766 158 1HB PRO 29 2HB PRO 29 21.579 3.403 -4.411 159 2HB PRO 29 1HB PRO 29 20.768 4.330 -3.131 160 1HG PRO 29 2HG PRO 29 23.453 4.782 -4.370 161 2HG PRO 29 1HG PRO 29 22.196 5.955 -3.940 162 1HD PRO 29 2HD PRO 29 24.358 5.567 -2.390 163 2HD PRO 29 1HD PRO 29 22.766 5.959 -1.704 164 H ALA 30 H ALA 30 24.785 2.956 -3.150 165 HA ALA 30 HA ALA 30 24.611 0.346 -4.519 166 1HB ALA 30 1HB ALA 30 26.812 2.424 -4.276 167 2HB ALA 30 2HB ALA 30 25.672 2.286 -5.614 168 3HB ALA 30 3HB ALA 30 26.859 1.013 -5.340 169 H GLU 31 H GLU 31 24.631 0.728 -1.457 170 HA GLU 31 HA GLU 31 27.192 -0.369 -0.577 171 1HB GLU 31 2HB GLU 31 25.476 1.258 0.573 172 2HB GLU 31 1HB GLU 31 24.666 -0.231 1.054 173 1HG GLU 31 2HG GLU 31 26.082 -0.095 2.837 174 2HG GLU 31 1HG GLU 31 27.221 -0.851 1.723 175 H GLY 32 H GLY 32 24.373 -1.727 -1.928 176 1HA GLY 32 2HA GLY 32 23.866 -4.011 -2.289 177 2HA GLY 32 1HA GLY 32 25.269 -4.437 -1.305 178 H CYS 33 H CYS 33 22.815 -2.229 -0.126 179 HA CYS 33 HA CYS 33 21.347 -4.275 1.385 180 1HB CYS 33 2HB CYS 33 23.778 -3.187 2.392 181 2HB CYS 33 1HB CYS 33 22.474 -2.459 3.328 182 H ALA 34 H ALA 34 20.473 -2.268 -0.453 183 HA ALA 34 HA ALA 34 19.245 -0.181 1.318 184 1HB ALA 34 1HB ALA 34 20.712 0.457 -0.638 185 2HB ALA 34 2HB ALA 34 19.083 1.128 -0.717 186 3HB ALA 34 3HB ALA 34 19.508 -0.271 -1.703 187 H GLU 35 H GLU 35 18.406 -2.303 -1.466 188 HA GLU 35 HA GLU 35 15.527 -1.910 -0.859 189 1HB GLU 35 2HB GLU 35 17.079 -3.257 -3.099 190 2HB GLU 35 1HB GLU 35 15.319 -3.150 -3.053 191 1HG GLU 35 2HG GLU 35 15.616 -0.619 -2.810 192 2HG GLU 35 1HG GLU 35 17.310 -0.877 -3.230 193 H ALA 36 H ALA 36 14.453 -4.323 -1.628 194 HA ALA 36 HA ALA 36 15.038 -6.043 0.674 195 1HB ALA 36 1HB ALA 36 13.121 -6.371 -1.661 196 2HB ALA 36 2HB ALA 36 12.740 -5.510 -0.169 197 3HB ALA 36 3HB ALA 36 13.055 -7.246 -0.133 198 H GLU 37 H GLU 37 17.276 -5.918 -1.068 199 HA GLU 37 HA GLU 37 17.291 -8.232 -2.842 200 1HB GLU 37 2HB GLU 37 19.786 -7.610 -2.901 201 2HB GLU 37 1HB GLU 37 18.658 -6.373 -3.459 202 1HG GLU 37 2HG GLU 37 18.923 -5.080 -1.510 203 2HG GLU 37 1HG GLU 37 19.533 -6.448 -0.575 204 H GLY 38 H GLY 38 17.703 -7.756 0.533 205 1HA GLY 38 2HA GLY 38 17.737 -10.090 1.684 206 2HA GLY 38 1HA GLY 38 19.232 -10.313 0.783 207 H CYS 39 H CYS 39 18.204 -7.330 2.381 208 HA CYS 39 HA CYS 39 20.748 -7.345 3.899 209 1HB CYS 39 2HB CYS 39 19.833 -5.390 2.524 210 2HB CYS 39 1HB CYS 39 18.610 -5.213 3.780 211 H LEU 40 H LEU 40 17.237 -7.003 4.568 212 HA LEU 40 HA LEU 40 17.729 -7.312 7.448 213 1HB LEU 40 2HB LEU 40 15.435 -6.569 5.655 214 2HB LEU 40 1HB LEU 40 15.093 -7.081 7.308 215 HG LEU 40 HG LEU 40 17.237 -5.031 6.858 216 1HD1 LEU 40 1HD1 LEU 40 14.283 -4.651 6.500 217 2HD1 LEU 40 2HD1 LEU 40 15.618 -3.891 5.633 218 3HD1 LEU 40 3HD1 LEU 40 15.219 -3.371 7.270 219 1HD2 LEU 40 1HD2 LEU 40 16.269 -4.237 9.048 220 2HD2 LEU 40 2HD2 LEU 40 16.931 -5.871 9.106 221 3HD2 LEU 40 3HD2 LEU 40 15.185 -5.627 9.011 222 H ARG 41 H ARG 41 14.792 -8.708 6.214 223 HA ARG 41 HA ARG 41 15.770 -11.438 6.015 224 1HB ARG 41 2HB ARG 41 14.555 -12.173 8.109 225 2HB ARG 41 1HB ARG 41 15.959 -11.147 8.418 226 1HG ARG 41 2HG ARG 41 14.554 -9.210 8.765 227 2HG ARG 41 1HG ARG 41 13.121 -10.089 8.226 228 1HD ARG 41 2HD ARG 41 13.386 -11.651 10.158 229 2HD ARG 41 1HD ARG 41 14.753 -10.670 10.724 230 HE ARG 41 HE ARG 41 12.807 -8.775 10.371 231 1HH1 ARG 41 1HH2 ARG 41 12.897 -11.855 11.997 232 2HH1 ARG 41 2HH2 ARG 41 11.719 -11.405 13.179 233 1HH2 ARG 41 1HH1 ARG 41 11.275 -8.189 11.926 234 2HH2 ARG 41 2HH1 ARG 41 10.784 -9.338 13.126 235 H ARG 42 H ARG 42 13.668 -12.963 6.198 236 HA ARG 42 HA ARG 42 11.164 -11.683 5.392 237 1HB ARG 42 2HB ARG 42 13.009 -11.953 3.436 238 2HB ARG 42 1HB ARG 42 12.280 -13.555 3.352 239 1HG ARG 42 2HG ARG 42 10.304 -11.387 3.571 240 2HG ARG 42 1HG ARG 42 11.298 -11.295 2.118 241 1HD ARG 42 2HD ARG 42 10.556 -13.371 1.313 242 2HD ARG 42 1HD ARG 42 10.061 -13.923 2.927 243 HE ARG 42 HE ARG 42 8.655 -11.541 1.838 244 1HH1 ARG 42 1HH2 ARG 42 8.657 -14.978 2.465 245 2HH1 ARG 42 2HH2 ARG 42 6.924 -15.079 2.539 246 1HH2 ARG 42 1HH1 ARG 42 6.416 -11.719 1.824 247 2HH2 ARG 42 2HH1 ARG 42 5.665 -13.257 2.114 248 H GLU 43 H GLU 43 10.678 -13.036 7.391 249 HA GLU 43 HA GLU 43 10.011 -15.819 6.601 250 1HB GLU 43 2HB GLU 43 11.687 -14.808 8.873 251 2HB GLU 43 1HB GLU 43 10.757 -16.289 9.095 252 1HG GLU 43 2HG GLU 43 12.280 -17.457 7.923 253 2HG GLU 43 1HG GLU 43 12.063 -16.390 6.535 254 H GLY 44 H GLY 44 7.995 -16.465 7.323 255 1HA GLY 44 2HA GLY 44 6.114 -16.501 8.806 256 2HA GLY 44 1HA GLY 44 6.713 -15.030 9.576 257 H GLN 45 HN GLN 45 6.422 -15.296 6.070 258 HA GLN 45 HA GLN 45 3.883 -13.756 6.088 259 1HB GLN 45 2HB GLN 45 6.603 -12.786 5.195 260 2HB GLN 45 1HB GLN 45 5.131 -12.109 4.500 261 1HG GLN 45 2HG GLN 45 4.497 -12.003 7.139 262 2HG GLN 45 1HG GLN 45 6.244 -11.798 7.231 263 1HE2 GLN 45 1HE2 GLN 45 3.624 -10.582 5.041 264 2HE2 GLN 45 2HE2 GLN 45 4.168 -8.972 5.067 Start of MODEL 17 1 1H ALA 1 1HT ALA 1 62.896 6.276 -32.045 2 2H ALA 1 2HT ALA 1 64.510 6.001 -32.482 3 3H ALA 1 3HT ALA 1 63.631 7.245 -33.233 4 HA ALA 1 HA ALA 1 65.110 8.228 -31.610 5 1HB ALA 1 1HB ALA 1 63.346 9.409 -30.335 6 2HB ALA 1 2HB ALA 1 62.206 8.118 -30.715 7 3HB ALA 1 3HB ALA 1 62.834 9.146 -32.001 8 H LEU 2 H LEU 2 66.184 7.994 -29.637 9 HA LEU 2 HA LEU 2 65.092 6.189 -27.571 10 1HB LEU 2 2HB LEU 2 66.664 5.110 -29.442 11 2HB LEU 2 1HB LEU 2 67.939 5.806 -28.443 12 HG LEU 2 HG LEU 2 67.441 3.472 -27.789 13 1HD1 LEU 2 1HD1 LEU 2 67.499 3.851 -25.492 14 2HD1 LEU 2 2HD1 LEU 2 66.373 5.204 -25.579 15 3HD1 LEU 2 3HD1 LEU 2 68.038 5.403 -26.131 16 1HD2 LEU 2 1HD2 LEU 2 65.335 2.737 -27.130 17 2HD2 LEU 2 2HD2 LEU 2 64.911 3.858 -28.423 18 3HD2 LEU 2 3HD2 LEU 2 64.771 4.360 -26.737 19 H ALA 3 H ALA 3 65.156 7.568 -25.816 20 HA ALA 3 HA ALA 3 67.619 9.198 -25.412 21 1HB ALA 3 1HB ALA 3 66.014 10.699 -24.140 22 2HB ALA 3 2HB ALA 3 64.708 9.685 -24.754 23 3HB ALA 3 3HB ALA 3 65.718 10.597 -25.876 24 H ARG 4 H ARG 4 68.081 9.603 -23.040 25 HA ARG 4 HA ARG 4 67.335 7.230 -21.400 26 1HB ARG 4 2HB ARG 4 69.776 7.790 -22.257 27 2HB ARG 4 1HB ARG 4 69.760 8.935 -20.914 28 1HG ARG 4 2HG ARG 4 69.603 7.251 -19.300 29 2HG ARG 4 1HG ARG 4 68.888 6.101 -20.431 30 1HD ARG 4 2HD ARG 4 71.037 5.825 -21.578 31 2HD ARG 4 1HD ARG 4 71.774 7.061 -20.540 32 HE ARG 4 HE ARG 4 71.729 5.532 -18.715 33 1HH1 ARG 4 1HH2 ARG 4 69.916 4.336 -21.463 34 2HH1 ARG 4 2HH2 ARG 4 69.840 2.714 -20.854 35 1HH2 ARG 4 1HH1 ARG 4 71.608 3.417 -17.924 36 2HH2 ARG 4 2HH1 ARG 4 70.799 2.193 -18.854 37 H CYS 5 H CYS 5 67.092 7.653 -19.073 38 HA CYS 5 HA CYS 5 66.436 10.513 -18.444 39 1HB CYS 5 2HB CYS 5 64.634 9.306 -16.944 40 2HB CYS 5 1HB CYS 5 64.328 9.526 -18.662 41 HA PRO 6 HA PRO 6 68.828 9.859 -14.829 42 1HB PRO 6 2HB PRO 6 67.642 11.529 -13.021 43 2HB PRO 6 1HB PRO 6 68.619 12.107 -14.384 44 1HG PRO 6 2HG PRO 6 65.676 12.085 -14.055 45 2HG PRO 6 1HG PRO 6 66.712 13.211 -14.941 46 1HD PRO 6 2HD PRO 6 65.190 11.166 -16.076 47 2HD PRO 6 1HD PRO 6 66.532 12.029 -16.865 48 H GLY 7 H GLY 7 65.345 9.953 -13.956 49 1HA GLY 7 2HA GLY 7 65.855 7.775 -11.983 50 2HA GLY 7 1HA GLY 7 64.469 8.859 -11.957 51 H CYS 8 H CYS 8 65.955 6.428 -14.142 52 HA CYS 8 HA CYS 8 63.298 5.815 -15.290 53 1HB CYS 8 2HB CYS 8 65.837 4.261 -15.745 54 2HB CYS 8 1HB CYS 8 64.521 4.576 -16.869 55 H GLY 9 H GLY 9 62.084 4.008 -14.731 56 1HA GLY 9 2HA GLY 9 62.050 1.650 -13.908 57 2HA GLY 9 1HA GLY 9 63.279 2.131 -12.735 58 H GLN 10 H GLN 10 59.868 2.382 -13.572 59 HA GLN 10 HA GLN 10 57.986 3.029 -12.298 60 1HB GLN 10 2HB GLN 10 59.953 1.893 -10.311 61 2HB GLN 10 1HB GLN 10 58.351 2.424 -9.802 62 1HG GLN 10 2HG GLN 10 57.329 0.635 -10.758 63 2HG GLN 10 1HG GLN 10 58.319 0.740 -12.213 64 1HE2 GLN 10 1HE2 GLN 10 58.694 -0.196 -8.738 65 2HE2 GLN 10 2HE2 GLN 10 59.763 -1.474 -9.063 66 H GLY 11 H GLY 11 59.983 5.147 -12.857 67 1HA GLY 11 2HA GLY 11 59.640 6.865 -10.433 68 2HA GLY 11 1HA GLY 11 60.906 7.099 -11.643 69 H VAL 12 H VAL 12 59.292 6.792 -13.976 70 HA VAL 12 HA VAL 12 58.098 9.462 -14.081 71 HB VAL 12 HB VAL 12 58.175 7.202 -16.107 72 1HG1 VAL 12 1HG1 VAL 12 56.586 8.823 -16.845 73 2HG1 VAL 12 2HG1 VAL 12 58.078 9.204 -17.705 74 3HG1 VAL 12 3HG1 VAL 12 57.597 10.167 -16.308 75 1HG2 VAL 12 1HG2 VAL 12 60.103 8.800 -16.975 76 2HG2 VAL 12 2HG2 VAL 12 60.443 7.621 -15.708 77 3HG2 VAL 12 3HG2 VAL 12 60.157 9.308 -15.287 78 H GLN 13 H GLN 13 56.845 6.116 -14.460 79 HA GLN 13 HA GLN 13 54.088 6.955 -14.703 80 1HB GLN 13 2HB GLN 13 55.410 4.748 -15.371 81 2HB GLN 13 1HB GLN 13 54.911 4.229 -13.761 82 1HG GLN 13 2HG GLN 13 52.597 4.462 -14.291 83 2HG GLN 13 1HG GLN 13 52.947 5.383 -15.754 84 1HE2 GLN 13 1HE2 GLN 13 53.052 2.122 -14.342 85 2HE2 GLN 13 2HE2 GLN 13 53.210 1.306 -15.821 86 H ALA 14 H ALA 14 52.619 7.332 -13.069 87 HA ALA 14 HA ALA 14 53.552 7.013 -10.247 88 1HB ALA 14 1HB ALA 14 52.753 9.219 -11.347 89 2HB ALA 14 2HB ALA 14 52.060 8.802 -9.781 90 3HB ALA 14 3HB ALA 14 51.131 8.527 -11.255 91 H GLY 15 H GLY 15 51.043 6.953 -8.989 92 1HA GLY 15 2HA GLY 15 49.265 4.973 -10.141 93 2HA GLY 15 1HA GLY 15 50.330 4.254 -8.933 94 H CYS 16 H CYS 16 49.795 4.508 -6.796 95 HA CYS 16 HA CYS 16 47.512 6.361 -6.188 96 1HB CYS 16 2HB CYS 16 46.676 4.247 -5.741 97 2HB CYS 16 1HB CYS 16 48.273 3.571 -5.426 98 HA PRO 17 HA PRO 17 50.973 8.034 -3.753 99 1HB PRO 17 2HB PRO 17 50.081 10.626 -3.781 100 2HB PRO 17 1HB PRO 17 51.023 9.916 -5.106 101 1HG PRO 17 2HG PRO 17 48.116 10.455 -4.924 102 2HG PRO 17 1HG PRO 17 49.184 10.515 -6.332 103 1HD PRO 17 2HD PRO 17 47.431 8.453 -5.746 104 2HD PRO 17 1HD PRO 17 48.838 8.324 -6.824 105 H GLY 18 H GLY 18 49.278 6.576 -2.330 106 1HA GLY 18 2HA GLY 18 48.586 6.581 -0.029 107 2HA GLY 18 1HA GLY 18 48.415 8.341 -0.108 108 H GLY 19 H GLY 19 46.900 7.900 -2.805 109 1HA GLY 19 2HA GLY 19 44.264 7.450 -1.494 110 2HA GLY 19 1HA GLY 19 44.506 8.285 -3.035 111 H CYS 20 H CYS 20 44.994 5.045 -1.580 112 HA CYS 20 HA CYS 20 44.871 3.737 -4.194 113 1HB CYS 20 2HB CYS 20 45.170 2.928 -1.303 114 2HB CYS 20 1HB CYS 20 44.847 1.703 -2.537 115 H VAL 21 H VAL 21 43.115 2.599 -4.970 116 HA VAL 21 HA VAL 21 40.472 3.351 -3.980 117 HB VAL 21 HB VAL 21 39.728 1.999 -5.937 118 1HG1 VAL 21 1HG1 VAL 21 41.807 4.130 -6.088 119 2HG1 VAL 21 2HG1 VAL 21 40.149 4.129 -6.689 120 3HG1 VAL 21 3HG1 VAL 21 41.412 3.290 -7.587 121 1HG2 VAL 21 1HG2 VAL 21 42.604 1.552 -6.672 122 2HG2 VAL 21 2HG2 VAL 21 41.171 0.674 -7.204 123 3HG2 VAL 21 3HG2 VAL 21 41.824 0.401 -5.588 124 H GLU 22 H GLU 22 42.551 0.576 -3.483 125 HA GLU 22 HA GLU 22 40.342 -1.139 -2.601 126 1HB GLU 22 2HB GLU 22 42.378 -2.644 -2.041 127 2HB GLU 22 1HB GLU 22 42.053 -2.313 -3.736 128 1HG GLU 22 2HG GLU 22 43.834 -0.711 -3.853 129 2HG GLU 22 1HG GLU 22 43.991 -0.653 -2.095 130 H GLU 23 H GLU 23 41.436 1.473 -1.131 131 HA GLU 23 HA GLU 23 41.406 0.240 1.579 132 1HB GLU 23 2HB GLU 23 43.335 2.156 0.299 133 2HB GLU 23 1HB GLU 23 43.061 2.257 2.034 134 1HG GLU 23 2HG GLU 23 43.489 -0.482 1.038 135 2HG GLU 23 1HG GLU 23 44.883 0.580 0.847 136 H GLU 24 H GLU 24 39.368 1.759 -0.181 137 HA GLU 24 HA GLU 24 38.997 4.308 1.213 138 1HB GLU 24 2HB GLU 24 37.839 2.813 -1.084 139 2HB GLU 24 1HB GLU 24 36.773 3.972 -0.291 140 1HG GLU 24 2HG GLU 24 39.582 4.690 -1.136 141 2HG GLU 24 1HG GLU 24 38.207 4.875 -2.222 142 H ASP 25 H ASP 25 38.248 1.121 2.060 143 HA ASP 25 HA ASP 25 35.713 1.912 3.417 144 1HB ASP 25 2HB ASP 25 35.205 -0.413 3.391 145 2HB ASP 25 1HB ASP 25 35.969 -0.113 1.834 146 H GLY 26 H GLY 26 38.698 2.416 4.224 147 1HA GLY 26 2HA GLY 26 39.109 0.832 6.611 148 2HA GLY 26 1HA GLY 26 39.996 2.297 6.169 149 H GLY 27 H GLY 27 36.591 1.541 6.943 150 1HA GLY 27 2HA GLY 27 35.670 2.343 9.144 151 2HA GLY 27 1HA GLY 27 36.646 3.796 8.926 152 H SER 28 H SER 28 35.323 2.797 5.958 153 HA SER 28 HA SER 28 33.188 4.883 6.176 154 1HB SER 28 2HB SER 28 34.083 3.833 3.537 155 2HB SER 28 1HB SER 28 33.758 5.485 4.036 156 HG SER 28 HG SER 28 36.082 4.500 3.664 157 HA PRO 29 HA PRO 29 30.832 0.961 5.853 158 1HB PRO 29 2HB PRO 29 28.651 1.871 7.245 159 2HB PRO 29 1HB PRO 29 30.096 1.201 8.030 160 1HG PRO 29 2HG PRO 29 29.275 4.041 7.684 161 2HG PRO 29 1HG PRO 29 30.084 3.258 9.049 162 1HD PRO 29 2HD PRO 29 31.356 4.807 7.180 163 2HD PRO 29 1HD PRO 29 32.156 3.541 8.139 164 H ALA 30 H ALA 30 30.871 1.949 3.517 165 HA ALA 30 HA ALA 30 28.279 3.253 2.861 166 1HB ALA 30 1HB ALA 30 30.905 3.015 1.355 167 2HB ALA 30 2HB ALA 30 30.334 4.445 2.216 168 3HB ALA 30 3HB ALA 30 29.492 3.894 0.768 169 H GLU 31 H GLU 31 27.677 0.728 3.311 170 HA GLU 31 HA GLU 31 28.234 -1.084 1.100 171 1HB GLU 31 2HB GLU 31 27.816 -1.640 3.559 172 2HB GLU 31 1HB GLU 31 26.114 -1.304 3.245 173 1HG GLU 31 2HG GLU 31 25.824 -3.311 2.273 174 2HG GLU 31 1HG GLU 31 27.206 -3.059 1.208 175 H GLY 32 H GLY 32 25.680 1.180 1.944 176 1HA GLY 32 2HA GLY 32 23.957 2.014 0.576 177 2HA GLY 32 1HA GLY 32 24.599 1.029 -0.737 178 H CYS 33 H CYS 33 23.333 0.058 2.476 179 HA CYS 33 HA CYS 33 21.803 -2.116 1.245 180 1HB CYS 33 2HB CYS 33 22.315 -1.050 4.017 181 2HB CYS 33 1HB CYS 33 21.039 -2.239 3.766 182 H ALA 34 H ALA 34 20.309 -0.903 -0.117 183 HA ALA 34 HA ALA 34 18.322 0.805 1.323 184 1HB ALA 34 1HB ALA 34 18.830 0.346 -1.640 185 2HB ALA 34 2HB ALA 34 19.535 1.655 -0.689 186 3HB ALA 34 3HB ALA 34 17.792 1.588 -0.940 187 H GLU 35 H GLU 35 18.243 -1.620 -1.328 188 HA GLU 35 HA GLU 35 15.472 -2.324 -0.640 189 1HB GLU 35 2HB GLU 35 15.696 -3.756 -2.661 190 2HB GLU 35 1HB GLU 35 16.241 -2.110 -2.968 191 1HG GLU 35 2HG GLU 35 18.401 -3.830 -1.984 192 2HG GLU 35 1HG GLU 35 17.704 -4.398 -3.504 193 H ALA 36 H ALA 36 15.320 -5.027 -1.035 194 HA ALA 36 HA ALA 36 16.880 -6.120 1.278 195 1HB ALA 36 1HB ALA 36 14.952 -7.236 1.842 196 2HB ALA 36 2HB ALA 36 14.513 -7.543 0.163 197 3HB ALA 36 3HB ALA 36 14.189 -5.966 0.885 198 H GLU 37 H GLU 37 17.986 -5.980 -1.457 199 HA GLU 37 HA GLU 37 18.015 -8.862 -2.214 200 1HB GLU 37 2HB GLU 37 17.701 -6.424 -3.652 201 2HB GLU 37 1HB GLU 37 19.246 -7.128 -4.149 202 1HG GLU 37 2HG GLU 37 18.110 -8.552 -5.461 203 2HG GLU 37 1HG GLU 37 17.420 -9.276 -4.008 204 H GLY 38 H GLY 38 20.221 -6.033 -2.131 205 1HA GLY 38 2HA GLY 38 22.612 -7.651 -2.192 206 2HA GLY 38 1HA GLY 38 22.551 -5.942 -1.762 207 H CYS 39 H CYS 39 20.771 -6.126 0.431 208 HA CYS 39 HA CYS 39 21.876 -8.069 2.359 209 1HB CYS 39 2HB CYS 39 22.534 -5.993 3.825 210 2HB CYS 39 1HB CYS 39 23.625 -6.519 2.547 211 H LEU 40 H LEU 40 19.552 -8.600 2.419 212 HA LEU 40 HA LEU 40 17.553 -6.663 3.173 213 1HB LEU 40 2HB LEU 40 16.171 -8.713 3.509 214 2HB LEU 40 1HB LEU 40 17.069 -8.771 1.996 215 HG LEU 40 HG LEU 40 18.816 -9.903 3.856 216 1HD1 LEU 40 1HD1 LEU 40 15.946 -10.567 4.459 217 2HD1 LEU 40 2HD1 LEU 40 17.278 -10.273 5.578 218 3HD1 LEU 40 3HD1 LEU 40 17.202 -11.786 4.676 219 1HD2 LEU 40 1HD2 LEU 40 18.815 -10.981 1.841 220 2HD2 LEU 40 2HD2 LEU 40 17.078 -10.765 1.623 221 3HD2 LEU 40 3HD2 LEU 40 17.683 -12.056 2.663 222 H ARG 41 H ARG 41 16.269 -8.114 5.351 223 HA ARG 41 HA ARG 41 18.127 -8.285 7.584 224 1HB ARG 41 2HB ARG 41 16.914 -6.288 8.726 225 2HB ARG 41 1HB ARG 41 18.163 -5.943 7.528 226 1HG ARG 41 2HG ARG 41 15.593 -6.265 6.216 227 2HG ARG 41 1HG ARG 41 15.474 -5.061 7.498 228 1HD ARG 41 2HD ARG 41 17.914 -4.881 5.802 229 2HD ARG 41 1HD ARG 41 16.387 -4.448 5.010 230 HE ARG 41 HE ARG 41 17.547 -3.107 7.407 231 1HH1 ARG 41 1HH2 ARG 41 14.918 -3.454 5.135 232 2HH1 ARG 41 2HH2 ARG 41 14.244 -1.912 5.510 233 1HH2 ARG 41 1HH1 ARG 41 16.637 -1.117 7.900 234 2HH2 ARG 41 2HH1 ARG 41 15.205 -0.590 7.073 235 H ARG 42 H ARG 42 14.712 -7.996 6.547 236 HA ARG 42 HA ARG 42 12.758 -9.012 7.370 237 1HB ARG 42 2HB ARG 42 14.833 -10.887 8.575 238 2HB ARG 42 1HB ARG 42 13.127 -11.236 8.339 239 1HG ARG 42 2HG ARG 42 13.752 -10.516 5.820 240 2HG ARG 42 1HG ARG 42 15.319 -11.143 6.340 241 1HD ARG 42 2HD ARG 42 14.245 -13.261 7.048 242 2HD ARG 42 1HD ARG 42 12.675 -12.629 6.516 243 HE ARG 42 HE ARG 42 14.864 -13.502 4.748 244 1HH1 ARG 42 1HH2 ARG 42 11.994 -11.556 5.106 245 2HH1 ARG 42 2HH2 ARG 42 11.598 -11.603 3.420 246 1HH2 ARG 42 1HH1 ARG 42 14.335 -13.590 2.554 247 2HH2 ARG 42 2HH1 ARG 42 12.923 -12.771 1.969 248 H GLU 43 H GLU 43 13.491 -6.795 8.812 249 HA GLU 43 HA GLU 43 13.237 -5.733 10.901 250 1HB GLU 43 2HB GLU 43 11.338 -7.952 10.632 251 2HB GLU 43 1HB GLU 43 11.657 -7.536 12.313 252 1HG GLU 43 2HG GLU 43 9.893 -6.095 11.720 253 2HG GLU 43 1HG GLU 43 11.327 -5.085 11.559 254 H GLY 44 H GLY 44 15.657 -6.366 11.157 255 1HA GLY 44 2HA GLY 44 16.118 -7.266 13.834 256 2HA GLY 44 1HA GLY 44 16.505 -8.577 12.715 257 H GLN 45 HN GLN 45 17.106 -5.058 13.066 258 HA GLN 45 HA GLN 45 19.999 -5.512 12.615 259 1HB GLN 45 2HB GLN 45 19.893 -3.749 10.742 260 2HB GLN 45 1HB GLN 45 19.292 -5.362 10.355 261 1HG GLN 45 2HG GLN 45 17.284 -4.474 9.828 262 2HG GLN 45 1HG GLN 45 17.133 -3.832 11.464 263 1HE2 GLN 45 1HE2 GLN 45 18.223 -1.649 11.849 264 2HE2 GLN 45 2HE2 GLN 45 18.318 -0.557 10.559 Start of MODEL 18 1 1H ALA 1 1HT ALA 1 27.260 -8.222 -44.590 2 2H ALA 1 2HT ALA 1 26.668 -9.782 -44.267 3 3H ALA 1 3HT ALA 1 27.516 -9.461 -45.706 4 HA ALA 1 HA ALA 1 28.559 -9.759 -42.957 5 1HB ALA 1 1HB ALA 1 28.446 -11.575 -44.760 6 2HB ALA 1 2HB ALA 1 30.049 -11.275 -44.087 7 3HB ALA 1 3HB ALA 1 29.616 -10.619 -45.667 8 H LEU 2 H LEU 2 30.956 -9.195 -42.808 9 HA LEU 2 HA LEU 2 32.747 -7.664 -42.974 10 1HB LEU 2 2HB LEU 2 31.767 -8.090 -45.589 11 2HB LEU 2 1HB LEU 2 31.937 -6.342 -45.437 12 HG LEU 2 HG LEU 2 34.116 -8.332 -44.720 13 1HD1 LEU 2 1HD1 LEU 2 33.509 -8.232 -47.178 14 2HD1 LEU 2 2HD1 LEU 2 35.165 -7.747 -46.815 15 3HD1 LEU 2 3HD1 LEU 2 33.941 -6.524 -47.148 16 1HD2 LEU 2 1HD2 LEU 2 33.888 -5.322 -44.773 17 2HD2 LEU 2 2HD2 LEU 2 35.457 -6.100 -44.978 18 3HD2 LEU 2 3HD2 LEU 2 34.533 -6.356 -43.498 19 H ALA 3 H ALA 3 32.064 -6.346 -41.230 20 HA ALA 3 HA ALA 3 30.656 -3.840 -42.005 21 1HB ALA 3 1HB ALA 3 30.277 -5.729 -39.692 22 2HB ALA 3 2HB ALA 3 29.058 -5.060 -40.778 23 3HB ALA 3 3HB ALA 3 29.798 -4.039 -39.546 24 H ARG 4 H ARG 4 32.210 -2.248 -41.830 25 HA ARG 4 HA ARG 4 33.698 -1.989 -39.305 26 1HB ARG 4 2HB ARG 4 35.846 -1.756 -40.726 27 2HB ARG 4 1HB ARG 4 35.218 -3.381 -40.463 28 1HG ARG 4 2HG ARG 4 34.622 -3.653 -42.654 29 2HG ARG 4 1HG ARG 4 34.161 -1.961 -42.848 30 1HD ARG 4 2HD ARG 4 37.059 -2.807 -42.553 31 2HD ARG 4 1HD ARG 4 36.258 -2.679 -44.135 32 HE ARG 4 HE ARG 4 35.776 -0.302 -42.520 33 1HH1 ARG 4 1HH2 ARG 4 38.123 -1.912 -44.503 34 2HH1 ARG 4 2HH2 ARG 4 38.906 -0.454 -44.992 35 1HH2 ARG 4 1HH1 ARG 4 36.792 1.604 -43.182 36 2HH2 ARG 4 2HH1 ARG 4 38.147 1.544 -44.258 37 H CYS 5 H CYS 5 32.125 -0.117 -39.400 38 HA CYS 5 HA CYS 5 33.349 2.182 -40.891 39 1HB CYS 5 2HB CYS 5 30.900 2.983 -41.044 40 2HB CYS 5 1HB CYS 5 31.373 1.654 -42.098 41 HA PRO 6 HA PRO 6 33.465 3.710 -36.714 42 1HB PRO 6 2HB PRO 6 34.304 6.248 -37.304 43 2HB PRO 6 1HB PRO 6 35.382 4.838 -37.292 44 1HG PRO 6 2HG PRO 6 34.092 6.211 -39.600 45 2HG PRO 6 1HG PRO 6 35.727 5.548 -39.454 46 1HD PRO 6 2HD PRO 6 33.728 4.264 -40.766 47 2HD PRO 6 1HD PRO 6 35.047 3.405 -39.934 48 H GLY 7 H GLY 7 31.974 5.761 -39.257 49 1HA GLY 7 2HA GLY 7 30.253 7.088 -37.286 50 2HA GLY 7 1HA GLY 7 30.222 7.346 -39.030 51 H CYS 8 H CYS 8 29.756 4.410 -37.021 52 HA CYS 8 HA CYS 8 27.152 4.004 -38.461 53 1HB CYS 8 2HB CYS 8 29.448 2.234 -37.755 54 2HB CYS 8 1HB CYS 8 27.837 1.516 -37.704 55 H GLY 9 H GLY 9 28.815 3.885 -35.340 56 1HA GLY 9 2HA GLY 9 27.517 4.461 -33.313 57 2HA GLY 9 1HA GLY 9 26.155 3.586 -34.012 58 H GLN 10 H GLN 10 28.073 3.287 -31.536 59 HA GLN 10 HA GLN 10 29.024 1.503 -30.305 60 1HB GLN 10 2HB GLN 10 26.392 1.075 -30.987 61 2HB GLN 10 1HB GLN 10 27.142 -0.409 -31.575 62 1HG GLN 10 2HG GLN 10 26.622 -0.940 -29.345 63 2HG GLN 10 1HG GLN 10 28.317 -0.466 -29.249 64 1HE2 GLN 10 1HE2 GLN 10 25.763 -0.167 -27.376 65 2HE2 GLN 10 2HE2 GLN 10 25.903 1.437 -26.842 66 H GLY 11 H GLY 11 30.604 1.931 -32.529 67 1HA GLY 11 2HA GLY 11 30.944 -0.612 -33.973 68 2HA GLY 11 1HA GLY 11 31.894 0.854 -34.227 69 H VAL 12 H VAL 12 33.017 1.420 -31.860 70 HA VAL 12 HA VAL 12 34.279 -1.099 -30.854 71 HB VAL 12 HB VAL 12 35.569 -0.053 -32.744 72 1HG1 VAL 12 1HG1 VAL 12 36.482 2.139 -30.959 73 2HG1 VAL 12 2HG1 VAL 12 34.892 2.335 -31.694 74 3HG1 VAL 12 3HG1 VAL 12 36.313 2.109 -32.712 75 1HG2 VAL 12 1HG2 VAL 12 36.560 -1.306 -30.679 76 2HG2 VAL 12 2HG2 VAL 12 37.157 0.286 -30.212 77 3HG2 VAL 12 3HG2 VAL 12 37.654 -0.427 -31.747 78 H GLN 13 H GLN 13 32.338 0.293 -29.422 79 HA GLN 13 HA GLN 13 33.567 2.239 -27.623 80 1HB GLN 13 2HB GLN 13 31.105 1.969 -28.483 81 2HB GLN 13 1HB GLN 13 30.959 0.814 -27.159 82 1HG GLN 13 2HG GLN 13 32.183 2.886 -25.879 83 2HG GLN 13 1HG GLN 13 31.225 3.761 -27.073 84 1HE2 GLN 13 1HE2 GLN 13 30.733 0.928 -24.863 85 2HE2 GLN 13 2HE2 GLN 13 29.182 1.409 -24.373 86 H ALA 14 H ALA 14 33.615 -1.160 -27.776 87 HA ALA 14 HA ALA 14 34.217 -1.348 -24.841 88 1HB ALA 14 1HB ALA 14 32.960 -3.428 -26.670 89 2HB ALA 14 2HB ALA 14 32.052 -2.396 -25.562 90 3HB ALA 14 3HB ALA 14 33.198 -3.584 -24.934 91 H GLY 15 H GLY 15 36.124 -2.468 -24.329 92 1HA GLY 15 2HA GLY 15 37.474 -4.143 -26.309 93 2HA GLY 15 1HA GLY 15 38.300 -2.612 -26.011 94 H CYS 16 H CYS 16 37.398 -5.700 -24.598 95 HA CYS 16 HA CYS 16 38.751 -5.022 -22.035 96 1HB CYS 16 2HB CYS 16 37.530 -7.658 -22.897 97 2HB CYS 16 1HB CYS 16 37.786 -7.069 -21.255 98 HA PRO 17 HA PRO 17 42.469 -7.094 -23.267 99 1HB PRO 17 2HB PRO 17 43.485 -7.685 -20.786 100 2HB PRO 17 1HB PRO 17 43.470 -6.046 -21.454 101 1HG PRO 17 2HG PRO 17 41.695 -7.273 -19.418 102 2HG PRO 17 1HG PRO 17 42.284 -5.610 -19.553 103 1HD PRO 17 2HD PRO 17 39.759 -6.466 -20.276 104 2HD PRO 17 1HD PRO 17 40.540 -4.975 -20.851 105 H GLY 18 H GLY 18 43.489 -9.312 -21.475 106 1HA GLY 18 2HA GLY 18 42.168 -11.529 -22.692 107 2HA GLY 18 1HA GLY 18 43.284 -11.633 -21.333 108 H GLY 19 H GLY 19 41.160 -9.614 -20.007 109 1HA GLY 19 2HA GLY 19 38.967 -11.523 -19.480 110 2HA GLY 19 1HA GLY 19 40.002 -11.125 -18.105 111 H CYS 20 H CYS 20 37.205 -10.216 -19.697 112 HA CYS 20 HA CYS 20 37.399 -7.316 -19.213 113 1HB CYS 20 2HB CYS 20 36.117 -8.648 -21.068 114 2HB CYS 20 1HB CYS 20 34.880 -8.853 -19.824 115 H VAL 21 H VAL 21 36.606 -10.032 -17.257 116 HA VAL 21 HA VAL 21 35.223 -8.189 -15.338 117 HB VAL 21 HB VAL 21 33.771 -9.849 -16.611 118 1HG1 VAL 21 1HG1 VAL 21 33.868 -12.187 -15.917 119 2HG1 VAL 21 2HG1 VAL 21 35.225 -11.836 -14.846 120 3HG1 VAL 21 3HG1 VAL 21 35.422 -11.702 -16.594 121 1HG2 VAL 21 1HG2 VAL 21 33.785 -10.446 -13.655 122 2HG2 VAL 21 2HG2 VAL 21 32.404 -10.286 -14.741 123 3HG2 VAL 21 3HG2 VAL 21 33.322 -8.857 -14.267 124 H GLU 22 H GLU 22 38.129 -9.192 -15.542 125 HA GLU 22 HA GLU 22 38.286 -10.708 -12.992 126 1HB GLU 22 2HB GLU 22 39.403 -11.208 -15.404 127 2HB GLU 22 1HB GLU 22 40.690 -10.246 -14.677 128 1HG GLU 22 2HG GLU 22 41.291 -12.338 -13.888 129 2HG GLU 22 1HG GLU 22 40.191 -11.854 -12.596 130 H GLU 23 H GLU 23 38.512 -7.529 -14.083 131 HA GLU 23 HA GLU 23 40.134 -6.786 -11.713 132 1HB GLU 23 2HB GLU 23 40.611 -6.249 -14.604 133 2HB GLU 23 1HB GLU 23 40.953 -4.926 -13.488 134 1HG GLU 23 2HG GLU 23 41.990 -7.363 -12.379 135 2HG GLU 23 1HG GLU 23 42.574 -7.201 -14.035 136 H GLU 24 H GLU 24 38.053 -5.529 -14.336 137 HA GLU 24 HA GLU 24 37.348 -3.052 -13.149 138 1HB GLU 24 2HB GLU 24 36.180 -4.948 -15.160 139 2HB GLU 24 1HB GLU 24 35.196 -3.589 -14.619 140 1HG GLU 24 2HG GLU 24 37.704 -2.463 -15.099 141 2HG GLU 24 1HG GLU 24 37.478 -3.599 -16.430 142 H ASP 25 H ASP 25 36.367 -2.822 -11.135 143 HA ASP 25 HA ASP 25 34.451 -4.935 -10.239 144 1HB ASP 25 2HB ASP 25 36.619 -3.886 -8.999 145 2HB ASP 25 1HB ASP 25 35.404 -2.733 -8.458 146 H GLY 26 H GLY 26 32.616 -4.159 -11.435 147 1HA GLY 26 2HA GLY 26 31.776 -1.369 -11.235 148 2HA GLY 26 1HA GLY 26 30.858 -2.668 -11.985 149 H GLY 27 H GLY 27 32.017 -1.889 -8.678 150 1HA GLY 27 2HA GLY 27 29.428 -1.552 -7.554 151 2HA GLY 27 1HA GLY 27 29.863 -3.249 -7.364 152 H SER 28 H SER 28 29.581 -2.173 -5.017 153 HA SER 28 HA SER 28 32.321 -1.989 -3.942 154 1HB SER 28 2HB SER 28 31.016 0.332 -4.749 155 2HB SER 28 1HB SER 28 30.650 0.266 -3.026 156 HG SER 28 HG SER 28 33.146 0.402 -4.343 157 HA PRO 29 HA PRO 29 30.281 -3.869 -0.501 158 1HB PRO 29 2HB PRO 29 31.849 -3.009 1.577 159 2HB PRO 29 1HB PRO 29 32.353 -4.263 0.427 160 1HG PRO 29 2HG PRO 29 33.064 -1.367 0.491 161 2HG PRO 29 1HG PRO 29 34.084 -2.772 0.142 162 1HD PRO 29 2HD PRO 29 33.094 -1.182 -1.812 163 2HD PRO 29 1HD PRO 29 33.371 -2.922 -2.045 164 H ALA 30 H ALA 30 31.137 -0.425 -0.086 165 HA ALA 30 HA ALA 30 28.859 -0.009 1.745 166 1HB ALA 30 1HB ALA 30 31.050 1.793 0.672 167 2HB ALA 30 2HB ALA 30 31.039 0.995 2.246 168 3HB ALA 30 3HB ALA 30 29.872 2.271 1.894 169 H GLU 31 H GLU 31 27.964 -0.763 -0.781 170 HA GLU 31 HA GLU 31 27.439 1.532 -2.484 171 1HB GLU 31 2HB GLU 31 27.621 -1.061 -2.964 172 2HB GLU 31 1HB GLU 31 25.909 -1.058 -2.547 173 1HG GLU 31 2HG GLU 31 25.336 0.340 -4.345 174 2HG GLU 31 1HG GLU 31 26.985 0.930 -4.543 175 H GLY 32 H GLY 32 25.991 0.383 0.423 176 1HA GLY 32 2HA GLY 32 24.232 1.640 1.518 177 2HA GLY 32 1HA GLY 32 23.674 2.182 -0.068 178 H CYS 33 H CYS 33 23.781 -0.596 2.114 179 HA CYS 33 HA CYS 33 22.109 -2.265 0.388 180 1HB CYS 33 2HB CYS 33 23.848 -2.683 2.453 181 2HB CYS 33 1HB CYS 33 22.304 -2.837 3.290 182 H ALA 34 H ALA 34 20.543 -0.217 0.305 183 HA ALA 34 HA ALA 34 18.529 -0.457 2.529 184 1HB ALA 34 1HB ALA 34 19.633 1.741 2.301 185 2HB ALA 34 2HB ALA 34 17.930 1.862 1.860 186 3HB ALA 34 3HB ALA 34 19.165 1.808 0.603 187 H GLU 35 H GLU 35 18.255 -2.441 0.733 188 HA GLU 35 HA GLU 35 15.855 -1.660 -0.849 189 1HB GLU 35 2HB GLU 35 18.459 -1.984 -1.901 190 2HB GLU 35 1HB GLU 35 17.582 -3.443 -2.357 191 1HG GLU 35 2HG GLU 35 16.006 -2.261 -3.612 192 2HG GLU 35 1HG GLU 35 16.266 -0.767 -2.710 193 H ALA 36 H ALA 36 15.530 -4.117 -2.159 194 HA ALA 36 HA ALA 36 14.646 -5.847 0.038 195 1HB ALA 36 1HB ALA 36 14.736 -6.574 -2.890 196 2HB ALA 36 2HB ALA 36 13.609 -5.342 -2.322 197 3HB ALA 36 3HB ALA 36 13.508 -6.982 -1.685 198 H GLU 37 H GLU 37 17.306 -5.739 -2.279 199 HA GLU 37 HA GLU 37 18.549 -8.045 -0.877 200 1HB GLU 37 2HB GLU 37 17.735 -7.735 -3.668 201 2HB GLU 37 1HB GLU 37 19.409 -8.258 -3.493 202 1HG GLU 37 2HG GLU 37 18.820 -10.269 -2.524 203 2HG GLU 37 1HG GLU 37 17.375 -9.600 -1.768 204 H GLY 38 H GLY 38 19.569 -6.001 -3.624 205 1HA GLY 38 2HA GLY 38 21.455 -4.643 -3.910 206 2HA GLY 38 1HA GLY 38 21.226 -4.187 -2.220 207 H CYS 39 H CYS 39 22.573 -5.078 -0.675 208 HA CYS 39 HA CYS 39 24.869 -6.668 -1.708 209 1HB CYS 39 2HB CYS 39 26.094 -5.674 0.030 210 2HB CYS 39 1HB CYS 39 24.952 -4.407 -0.403 211 H LEU 40 H LEU 40 21.964 -7.467 -0.416 212 HA LEU 40 HA LEU 40 21.149 -9.369 0.713 213 1HB LEU 40 2HB LEU 40 23.737 -10.038 -0.521 214 2HB LEU 40 1HB LEU 40 23.294 -11.109 0.806 215 HG LEU 40 HG LEU 40 21.245 -10.405 -1.278 216 1HD1 LEU 40 1HD1 LEU 40 21.970 -12.474 -2.507 217 2HD1 LEU 40 2HD1 LEU 40 23.422 -12.502 -1.508 218 3HD1 LEU 40 3HD1 LEU 40 23.133 -11.151 -2.605 219 1HD2 LEU 40 1HD2 LEU 40 20.391 -12.625 -0.659 220 2HD2 LEU 40 2HD2 LEU 40 20.598 -11.632 0.784 221 3HD2 LEU 40 3HD2 LEU 40 21.781 -12.882 0.393 222 H ARG 41 H ARG 41 22.301 -11.095 2.544 223 HA ARG 41 HA ARG 41 23.469 -9.357 4.658 224 1HB ARG 41 2HB ARG 41 20.986 -11.052 4.617 225 2HB ARG 41 1HB ARG 41 21.845 -10.834 6.148 226 1HG ARG 41 2HG ARG 41 21.145 -8.686 6.359 227 2HG ARG 41 1HG ARG 41 21.475 -8.322 4.665 228 1HD ARG 41 2HD ARG 41 19.145 -10.114 5.202 229 2HD ARG 41 1HD ARG 41 18.962 -8.402 5.636 230 HE ARG 41 HE ARG 41 20.192 -8.653 3.031 231 1HH1 ARG 41 1HH2 ARG 41 17.163 -8.894 4.710 232 2HH1 ARG 41 2HH2 ARG 41 16.215 -8.510 3.319 233 1HH2 ARG 41 1HH1 ARG 41 18.954 -8.146 1.222 234 2HH2 ARG 41 2HH1 ARG 41 17.227 -8.095 1.324 235 H ARG 42 H ARG 42 25.346 -10.309 5.370 236 HA ARG 42 HA ARG 42 25.511 -13.279 5.441 237 1HB ARG 42 2HB ARG 42 26.593 -12.023 3.439 238 2HB ARG 42 1HB ARG 42 27.810 -11.514 4.609 239 1HG ARG 42 2HG ARG 42 28.232 -13.888 5.178 240 2HG ARG 42 1HG ARG 42 27.053 -14.384 3.967 241 1HD ARG 42 2HD ARG 42 29.333 -14.536 3.035 242 2HD ARG 42 1HD ARG 42 28.441 -13.241 2.219 243 HE ARG 42 HE ARG 42 30.483 -12.824 4.367 244 1HH1 ARG 42 1HH2 ARG 42 28.401 -11.567 1.870 245 2HH1 ARG 42 2HH2 ARG 42 29.191 -10.032 1.810 246 1HH2 ARG 42 1HH1 ARG 42 31.495 -10.812 4.287 247 2HH2 ARG 42 2HH1 ARG 42 30.944 -9.608 3.173 248 H GLU 43 H GLU 43 24.914 -11.967 7.745 249 HA GLU 43 HA GLU 43 27.251 -11.072 9.217 250 1HB GLU 43 2HB GLU 43 25.547 -11.173 11.133 251 2HB GLU 43 1HB GLU 43 25.142 -10.113 9.790 252 1HG GLU 43 2HG GLU 43 24.169 -12.824 9.325 253 2HG GLU 43 1HG GLU 43 23.547 -12.167 10.838 254 H GLY 44 H GLY 44 28.556 -13.100 8.773 255 1HA GLY 44 2HA GLY 44 29.560 -14.704 10.394 256 2HA GLY 44 1HA GLY 44 27.921 -15.184 10.829 257 H GLN 45 HN GLN 45 26.798 -15.424 8.247 258 HA GLN 45 HA GLN 45 28.507 -17.500 6.928 259 1HB GLN 45 2HB GLN 45 26.485 -18.955 6.838 260 2HB GLN 45 1HB GLN 45 26.953 -18.585 8.494 261 1HG GLN 45 2HG GLN 45 25.226 -16.498 7.796 262 2HG GLN 45 1HG GLN 45 24.490 -17.924 7.075 263 1HE2 GLN 45 1HE2 GLN 45 26.370 -17.661 10.139 264 2HE2 GLN 45 2HE2 GLN 45 25.122 -18.249 11.125 Start of MODEL 19 1 1H ALA 1 1HT ALA 1 65.714 -6.774 -13.433 2 2H ALA 1 2HT ALA 1 64.377 -7.745 -13.840 3 3H ALA 1 3HT ALA 1 64.623 -6.254 -14.614 4 HA ALA 1 HA ALA 1 66.619 -7.068 -15.678 5 1HB ALA 1 1HB ALA 1 67.696 -8.707 -14.553 6 2HB ALA 1 2HB ALA 1 66.456 -9.830 -15.107 7 3HB ALA 1 3HB ALA 1 66.272 -9.017 -13.552 8 H LEU 2 H LEU 2 66.519 -8.830 -17.511 9 HA LEU 2 HA LEU 2 63.823 -8.742 -18.656 10 1HB LEU 2 2HB LEU 2 64.984 -9.525 -20.670 11 2HB LEU 2 1HB LEU 2 65.909 -8.224 -19.924 12 HG LEU 2 HG LEU 2 66.774 -10.678 -18.740 13 1HD1 LEU 2 1HD1 LEU 2 66.586 -10.717 -21.763 14 2HD1 LEU 2 2HD1 LEU 2 65.949 -11.913 -20.634 15 3HD1 LEU 2 3HD1 LEU 2 67.691 -11.743 -20.852 16 1HD2 LEU 2 1HD2 LEU 2 68.905 -10.008 -20.039 17 2HD2 LEU 2 2HD2 LEU 2 68.267 -8.832 -18.888 18 3HD2 LEU 2 3HD2 LEU 2 67.970 -8.629 -20.614 19 H ALA 3 H ALA 3 63.753 -11.110 -20.136 20 HA ALA 3 HA ALA 3 63.219 -13.399 -20.035 21 1HB ALA 3 1HB ALA 3 65.554 -13.210 -18.809 22 2HB ALA 3 2HB ALA 3 64.635 -14.714 -18.728 23 3HB ALA 3 3HB ALA 3 64.598 -13.583 -17.375 24 H ARG 4 H ARG 4 61.864 -11.127 -18.163 25 HA ARG 4 HA ARG 4 59.924 -11.033 -16.838 26 1HB ARG 4 2HB ARG 4 59.735 -13.907 -17.801 27 2HB ARG 4 1HB ARG 4 58.411 -12.977 -17.099 28 1HG ARG 4 2HG ARG 4 59.776 -11.607 -19.327 29 2HG ARG 4 1HG ARG 4 58.980 -13.110 -19.792 30 1HD ARG 4 2HD ARG 4 57.050 -12.011 -18.216 31 2HD ARG 4 1HD ARG 4 57.792 -10.546 -18.892 32 HE ARG 4 HE ARG 4 57.408 -12.565 -20.928 33 1HH1 ARG 4 1HH2 ARG 4 55.753 -10.163 -19.032 34 2HH1 ARG 4 2HH2 ARG 4 54.520 -9.906 -20.212 35 1HH2 ARG 4 1HH1 ARG 4 55.789 -12.235 -22.467 36 2HH2 ARG 4 2HH1 ARG 4 54.554 -11.061 -22.161 37 H CYS 5 H CYS 5 58.796 -12.410 -14.976 38 HA CYS 5 HA CYS 5 60.750 -13.933 -13.351 39 1HB CYS 5 2HB CYS 5 60.854 -12.319 -11.673 40 2HB CYS 5 1HB CYS 5 60.741 -11.290 -13.089 41 HA PRO 6 HA PRO 6 57.153 -16.117 -12.085 42 1HB PRO 6 2HB PRO 6 57.687 -16.678 -9.451 43 2HB PRO 6 1HB PRO 6 58.483 -17.503 -10.808 44 1HG PRO 6 2HG PRO 6 59.477 -15.263 -9.108 45 2HG PRO 6 1HG PRO 6 60.342 -16.680 -9.723 46 1HD PRO 6 2HD PRO 6 60.569 -14.223 -10.838 47 2HD PRO 6 1HD PRO 6 60.712 -15.725 -11.784 48 H GLY 7 H GLY 7 58.128 -13.388 -10.030 49 1HA GLY 7 2HA GLY 7 55.382 -13.146 -8.946 50 2HA GLY 7 1HA GLY 7 56.767 -12.165 -8.473 51 H CYS 8 H CYS 8 56.136 -12.623 -11.886 52 HA CYS 8 HA CYS 8 55.528 -9.719 -12.124 53 1HB CYS 8 2HB CYS 8 56.439 -11.938 -13.970 54 2HB CYS 8 1HB CYS 8 55.925 -10.375 -14.598 55 H GLY 9 H GLY 9 53.549 -12.069 -11.392 56 1HA GLY 9 2HA GLY 9 51.697 -12.100 -13.651 57 2HA GLY 9 1HA GLY 9 51.403 -12.789 -12.054 58 H GLN 10 H GLN 10 51.671 -10.603 -10.390 59 HA GLN 10 HA GLN 10 49.452 -8.847 -11.312 60 1HB GLN 10 2HB GLN 10 50.364 -9.528 -8.498 61 2HB GLN 10 1HB GLN 10 48.880 -8.689 -8.941 62 1HG GLN 10 2HG GLN 10 48.582 -10.925 -10.427 63 2HG GLN 10 1HG GLN 10 49.538 -11.586 -9.105 64 1HE2 GLN 10 1HE2 GLN 10 46.549 -9.695 -9.744 65 2HE2 GLN 10 2HE2 GLN 10 45.751 -10.191 -8.332 66 H GLY 11 H GLY 11 52.183 -8.221 -12.030 67 1HA GLY 11 2HA GLY 11 53.140 -6.185 -10.132 68 2HA GLY 11 1HA GLY 11 53.890 -6.599 -11.672 69 H VAL 12 H VAL 12 50.788 -5.204 -10.528 70 HA VAL 12 HA VAL 12 51.122 -3.054 -12.592 71 HB VAL 12 HB VAL 12 48.603 -3.325 -12.959 72 1HG1 VAL 12 1HG1 VAL 12 50.752 -4.559 -14.156 73 2HG1 VAL 12 2HG1 VAL 12 49.095 -4.630 -14.754 74 3HG1 VAL 12 3HG1 VAL 12 49.726 -5.935 -13.750 75 1HG2 VAL 12 1HG2 VAL 12 48.320 -4.677 -10.810 76 2HG2 VAL 12 2HG2 VAL 12 49.063 -6.028 -11.667 77 3HG2 VAL 12 3HG2 VAL 12 47.538 -5.352 -12.240 78 H GLN 13 H GLN 13 51.788 -2.617 -9.925 79 HA GLN 13 HA GLN 13 49.579 -1.628 -8.342 80 1HB GLN 13 2HB GLN 13 52.494 -1.847 -8.243 81 2HB GLN 13 1HB GLN 13 51.878 -0.435 -7.395 82 1HG GLN 13 2HG GLN 13 50.372 -1.849 -6.075 83 2HG GLN 13 1HG GLN 13 50.901 -3.279 -6.964 84 1HE2 GLN 13 1HE2 GLN 13 51.347 -3.628 -4.360 85 2HE2 GLN 13 2HE2 GLN 13 52.957 -3.322 -3.919 86 H ALA 14 H ALA 14 48.644 -0.267 -10.182 87 HA ALA 14 HA ALA 14 50.075 2.351 -10.480 88 1HB ALA 14 1HB ALA 14 48.336 0.638 -12.187 89 2HB ALA 14 2HB ALA 14 49.724 1.629 -12.636 90 3HB ALA 14 3HB ALA 14 48.151 2.381 -12.378 91 H GLY 15 H GLY 15 46.631 1.362 -10.646 92 1HA GLY 15 2HA GLY 15 45.934 3.035 -8.351 93 2HA GLY 15 1HA GLY 15 45.424 3.717 -9.896 94 H CYS 16 H CYS 16 43.543 2.936 -10.812 95 HA CYS 16 HA CYS 16 42.296 0.532 -9.502 96 1HB CYS 16 2HB CYS 16 40.521 2.380 -10.956 97 2HB CYS 16 1HB CYS 16 40.358 1.722 -9.328 98 HA PRO 17 HA PRO 17 42.156 -1.363 -13.463 99 1HB PRO 17 2HB PRO 17 39.741 -2.674 -13.415 100 2HB PRO 17 1HB PRO 17 41.160 -3.213 -12.496 101 1HG PRO 17 2HG PRO 17 38.770 -1.705 -11.574 102 2HG PRO 17 1HG PRO 17 39.691 -2.972 -10.751 103 1HD PRO 17 2HD PRO 17 39.938 -0.313 -10.185 104 2HD PRO 17 1HD PRO 17 41.241 -1.497 -9.937 105 H GLY 18 H GLY 18 38.810 -0.203 -12.809 106 1HA GLY 18 2HA GLY 18 38.785 0.942 -15.573 107 2HA GLY 18 1HA GLY 18 37.339 0.472 -14.664 108 H GLY 19 H GLY 19 38.109 1.693 -12.160 109 1HA GLY 19 2HA GLY 19 38.868 4.401 -12.303 110 2HA GLY 19 1HA GLY 19 37.135 4.354 -12.620 111 H CYS 20 H CYS 20 38.982 5.122 -10.195 112 HA CYS 20 HA CYS 20 38.089 3.342 -8.056 113 1HB CYS 20 2HB CYS 20 39.653 5.885 -8.345 114 2HB CYS 20 1HB CYS 20 39.041 5.453 -6.746 115 H VAL 21 H VAL 21 35.730 3.790 -8.992 116 HA VAL 21 HA VAL 21 34.533 5.895 -7.242 117 HB VAL 21 HB VAL 21 34.646 6.729 -9.551 118 1HG1 VAL 21 1HG1 VAL 21 34.650 4.410 -10.583 119 2HG1 VAL 21 2HG1 VAL 21 33.646 5.607 -11.399 120 3HG1 VAL 21 3HG1 VAL 21 32.900 4.397 -10.354 121 1HG2 VAL 21 1HG2 VAL 21 32.579 7.075 -8.034 122 2HG2 VAL 21 2HG2 VAL 21 31.777 5.910 -9.091 123 3HG2 VAL 21 3HG2 VAL 21 32.401 7.421 -9.754 124 H GLU 22 H GLU 22 33.863 2.958 -9.165 125 HA GLU 22 HA GLU 22 31.538 2.334 -7.478 126 1HB GLU 22 2HB GLU 22 32.819 1.301 -9.989 127 2HB GLU 22 1HB GLU 22 31.722 0.244 -9.106 128 1HG GLU 22 2HG GLU 22 29.922 1.862 -9.276 129 2HG GLU 22 1HG GLU 22 31.009 3.062 -9.977 130 H GLU 23 H GLU 23 34.222 2.426 -6.253 131 HA GLU 23 HA GLU 23 34.225 -0.225 -5.011 132 1HB GLU 23 2HB GLU 23 36.887 -0.094 -5.595 133 2HB GLU 23 1HB GLU 23 35.726 -0.948 -6.607 134 1HG GLU 23 2HG GLU 23 35.774 0.672 -8.261 135 2HG GLU 23 1HG GLU 23 36.085 1.976 -7.120 136 H GLU 24 H GLU 24 36.781 2.246 -5.262 137 HA GLU 24 HA GLU 24 37.824 3.571 -3.637 138 1HB GLU 24 2HB GLU 24 35.046 3.885 -3.537 139 2HB GLU 24 1HB GLU 24 35.519 3.671 -1.858 140 1HG GLU 24 2HG GLU 24 37.280 5.470 -3.400 141 2HG GLU 24 1HG GLU 24 35.630 6.055 -3.194 142 H ASP 25 H ASP 25 37.590 3.643 -0.863 143 HA ASP 25 HA ASP 25 38.466 0.889 -0.085 144 1HB ASP 25 2HB ASP 25 39.129 3.704 0.718 145 2HB ASP 25 1HB ASP 25 39.415 2.396 1.865 146 H GLY 26 H GLY 26 37.673 -0.006 1.903 147 1HA GLY 26 2HA GLY 26 36.304 -0.085 3.855 148 2HA GLY 26 1HA GLY 26 35.645 1.499 3.434 149 H GLY 27 H GLY 27 33.943 1.597 1.841 150 1HA GLY 27 2HA GLY 27 32.046 0.783 0.709 151 2HA GLY 27 1HA GLY 27 32.833 -0.795 0.638 152 H SER 28 H SER 28 31.400 1.359 3.126 153 HA SER 28 HA SER 28 30.671 -0.942 4.798 154 1HB SER 28 2HB SER 28 29.520 1.043 6.061 155 2HB SER 28 1HB SER 28 31.280 0.995 5.972 156 HG SER 28 HG SER 28 29.590 2.357 4.126 157 HA PRO 29 HA PRO 29 26.756 -1.515 2.744 158 1HB PRO 29 2HB PRO 29 25.716 -3.326 4.517 159 2HB PRO 29 1HB PRO 29 26.928 -3.750 3.290 160 1HG PRO 29 2HG PRO 29 27.290 -3.216 6.199 161 2HG PRO 29 1HG PRO 29 28.065 -4.430 5.165 162 1HD PRO 29 2HD PRO 29 29.292 -2.119 5.909 163 2HD PRO 29 1HD PRO 29 29.642 -2.965 4.387 164 H ALA 30 H ALA 30 27.267 -0.158 5.866 165 HA ALA 30 HA ALA 30 24.453 0.240 6.532 166 1HB ALA 30 1HB ALA 30 26.197 -0.086 8.236 167 2HB ALA 30 2HB ALA 30 25.445 1.498 8.433 168 3HB ALA 30 3HB ALA 30 27.031 1.364 7.673 169 H GLU 31 H GLU 31 26.210 1.631 4.137 170 HA GLU 31 HA GLU 31 25.671 4.448 4.626 171 1HB GLU 31 2HB GLU 31 27.571 4.051 3.317 172 2HB GLU 31 1HB GLU 31 26.808 2.733 2.433 173 1HG GLU 31 2HG GLU 31 25.354 4.375 1.259 174 2HG GLU 31 1HG GLU 31 26.152 5.688 2.128 175 H GLY 32 H GLY 32 24.687 2.536 1.799 176 1HA GLY 32 2HA GLY 32 21.879 3.454 2.192 177 2HA GLY 32 1HA GLY 32 22.666 3.727 0.635 178 H CYS 33 H CYS 33 23.473 0.818 2.392 179 HA CYS 33 HA CYS 33 22.399 -0.821 0.212 180 1HB CYS 33 2HB CYS 33 24.481 -0.996 1.987 181 2HB CYS 33 1HB CYS 33 23.311 -2.086 2.729 182 H ALA 34 H ALA 34 20.147 0.191 0.821 183 HA ALA 34 HA ALA 34 18.785 -1.686 2.734 184 1HB ALA 34 1HB ALA 34 19.212 0.763 3.444 185 2HB ALA 34 2HB ALA 34 17.571 0.142 3.616 186 3HB ALA 34 3HB ALA 34 17.981 1.185 2.253 187 H GLU 35 H GLU 35 18.831 -2.496 0.178 188 HA GLU 35 HA GLU 35 16.491 -1.432 -1.298 189 1HB GLU 35 2HB GLU 35 18.587 -3.547 -1.902 190 2HB GLU 35 1HB GLU 35 17.368 -2.993 -3.048 191 1HG GLU 35 2HG GLU 35 19.138 -0.959 -1.719 192 2HG GLU 35 1HG GLU 35 19.772 -1.908 -3.065 193 H ALA 36 H ALA 36 16.084 -4.228 -2.457 194 HA ALA 36 HA ALA 36 14.455 -5.307 -0.176 195 1HB ALA 36 1HB ALA 36 14.050 -5.603 -3.167 196 2HB ALA 36 2HB ALA 36 13.292 -4.349 -2.184 197 3HB ALA 36 3HB ALA 36 12.913 -6.047 -1.896 198 H GLU 37 H GLU 37 17.351 -5.937 -1.469 199 HA GLU 37 HA GLU 37 17.213 -8.800 -0.871 200 1HB GLU 37 2HB GLU 37 16.388 -8.722 -3.189 201 2HB GLU 37 1HB GLU 37 17.819 -7.807 -3.678 202 1HG GLU 37 2HG GLU 37 19.258 -9.649 -3.356 203 2HG GLU 37 1HG GLU 37 18.096 -10.495 -2.332 204 H GLY 38 H GLY 38 19.267 -6.441 -2.632 205 1HA GLY 38 2HA GLY 38 21.778 -7.470 -2.200 206 2HA GLY 38 1HA GLY 38 21.470 -5.738 -2.188 207 H CYS 39 H CYS 39 20.135 -5.322 0.142 208 HA CYS 39 HA CYS 39 21.785 -6.588 2.297 209 1HB CYS 39 2HB CYS 39 21.447 -3.670 1.584 210 2HB CYS 39 1HB CYS 39 21.980 -4.181 3.187 211 H LEU 40 H LEU 40 19.522 -7.636 2.569 212 HA LEU 40 HA LEU 40 17.451 -7.762 3.721 213 1HB LEU 40 2HB LEU 40 19.455 -6.411 5.252 214 2HB LEU 40 1HB LEU 40 17.926 -5.593 5.563 215 HG LEU 40 HG LEU 40 18.312 -7.474 7.147 216 1HD1 LEU 40 1HD1 LEU 40 16.041 -7.906 5.178 217 2HD1 LEU 40 2HD1 LEU 40 16.002 -6.861 6.599 218 3HD1 LEU 40 3HD1 LEU 40 16.127 -8.608 6.794 219 1HD2 LEU 40 1HD2 LEU 40 19.491 -8.805 5.179 220 2HD2 LEU 40 2HD2 LEU 40 17.861 -9.422 4.908 221 3HD2 LEU 40 3HD2 LEU 40 18.652 -9.673 6.465 222 H ARG 41 H ARG 41 16.177 -5.378 5.045 223 HA ARG 41 HA ARG 41 15.579 -3.653 2.715 224 1HB ARG 41 2HB ARG 41 13.170 -4.045 3.046 225 2HB ARG 41 1HB ARG 41 14.004 -5.581 2.774 226 1HG ARG 41 2HG ARG 41 14.102 -5.087 5.580 227 2HG ARG 41 1HG ARG 41 12.448 -4.759 5.068 228 1HD ARG 41 2HD ARG 41 13.581 -7.192 3.851 229 2HD ARG 41 1HD ARG 41 13.428 -7.273 5.619 230 HE ARG 41 HE ARG 41 11.075 -6.135 4.260 231 1HH1 ARG 41 1HH2 ARG 41 12.663 -9.011 5.407 232 2HH1 ARG 41 2HH2 ARG 41 11.188 -9.885 5.595 233 1HH2 ARG 41 1HH1 ARG 41 9.174 -7.284 4.496 234 2HH2 ARG 41 2HH1 ARG 41 9.205 -8.921 5.072 235 H ARG 42 H ARG 42 14.544 -1.610 3.348 236 HA ARG 42 HA ARG 42 15.324 -0.778 6.065 237 1HB ARG 42 2HB ARG 42 15.576 0.357 3.608 238 2HB ARG 42 1HB ARG 42 14.084 1.123 4.155 239 1HG ARG 42 2HG ARG 42 15.913 1.159 6.353 240 2HG ARG 42 1HG ARG 42 16.784 1.730 4.929 241 1HD ARG 42 2HD ARG 42 14.548 3.148 4.553 242 2HD ARG 42 1HD ARG 42 14.411 2.942 6.306 243 HE ARG 42 HE ARG 42 16.346 4.262 6.593 244 1HH1 ARG 42 1HH2 ARG 42 15.972 3.291 3.280 245 2HH1 ARG 42 2HH2 ARG 42 17.186 4.369 2.687 246 1HH2 ARG 42 1HH1 ARG 42 17.951 5.657 5.824 247 2HH2 ARG 42 2HH1 ARG 42 18.325 5.691 4.137 248 H GLU 43 H GLU 43 12.433 -0.780 3.992 249 HA GLU 43 HA GLU 43 10.705 0.146 6.147 250 1HB GLU 43 2HB GLU 43 10.621 -0.314 3.247 251 2HB GLU 43 1HB GLU 43 9.103 -0.702 4.055 252 1HG GLU 43 2HG GLU 43 9.185 1.678 3.315 253 2HG GLU 43 1HG GLU 43 9.055 1.545 5.071 254 H GLY 44 H GLY 44 9.187 -1.105 7.252 255 1HA GLY 44 2HA GLY 44 9.815 -3.939 7.502 256 2HA GLY 44 1HA GLY 44 8.566 -3.071 8.385 257 H GLN 45 HN GLN 45 9.191 -4.010 4.970 258 HA GLN 45 HA GLN 45 6.548 -5.353 4.849 259 1HB GLN 45 2HB GLN 45 5.723 -3.872 3.081 260 2HB GLN 45 1HB GLN 45 6.146 -2.902 4.487 261 1HG GLN 45 2HG GLN 45 7.518 -1.675 3.176 262 2HG GLN 45 1HG GLN 45 8.496 -3.120 2.909 263 1HE2 GLN 45 1HE2 GLN 45 8.838 -3.184 0.692 264 2HE2 GLN 45 2HE2 GLN 45 7.633 -3.046 -0.491 Start of MODEL 20 1 1H ALA 1 1HT ALA 1 7.816 3.484 47.910 2 2H ALA 1 2HT ALA 1 7.984 5.054 47.291 3 3H ALA 1 3HT ALA 1 9.335 4.233 47.906 4 HA ALA 1 HA ALA 1 9.409 4.196 45.497 5 1HB ALA 1 1HB ALA 1 9.473 1.678 45.338 6 2HB ALA 1 2HB ALA 1 8.685 1.608 46.915 7 3HB ALA 1 3HB ALA 1 10.297 2.310 46.761 8 H LEU 2 H LEU 2 7.839 4.968 44.075 9 HA LEU 2 HA LEU 2 5.067 4.205 44.142 10 1HB LEU 2 2HB LEU 2 6.928 5.785 42.436 11 2HB LEU 2 1HB LEU 2 5.454 5.219 41.650 12 HG LEU 2 HG LEU 2 4.214 6.151 43.722 13 1HD1 LEU 2 1HD1 LEU 2 6.271 6.449 45.093 14 2HD1 LEU 2 2HD1 LEU 2 5.380 7.958 44.897 15 3HD1 LEU 2 3HD1 LEU 2 6.835 7.665 43.946 16 1HD2 LEU 2 1HD2 LEU 2 5.616 7.906 41.688 17 2HD2 LEU 2 2HD2 LEU 2 4.352 8.502 42.764 18 3HD2 LEU 2 3HD2 LEU 2 3.986 7.239 41.589 19 H ALA 3 H ALA 3 3.933 2.913 42.527 20 HA ALA 3 HA ALA 3 5.315 0.469 41.805 21 1HB ALA 3 1HB ALA 3 3.087 -0.152 40.962 22 2HB ALA 3 2HB ALA 3 2.566 1.530 41.074 23 3HB ALA 3 3HB ALA 3 2.945 0.622 42.539 24 H ARG 4 H ARG 4 6.953 1.818 40.421 25 HA ARG 4 HA ARG 4 5.867 2.203 37.675 26 1HB ARG 4 2HB ARG 4 7.791 3.776 37.398 27 2HB ARG 4 1HB ARG 4 6.695 4.257 38.689 28 1HG ARG 4 2HG ARG 4 8.434 4.268 40.119 29 2HG ARG 4 1HG ARG 4 8.634 2.536 39.862 30 1HD ARG 4 2HD ARG 4 10.089 2.969 37.921 31 2HD ARG 4 1HD ARG 4 9.857 4.715 38.133 32 HE ARG 4 HE ARG 4 11.315 4.646 39.993 33 1HH1 ARG 4 1HH2 ARG 4 10.223 1.448 39.127 34 2HH1 ARG 4 2HH2 ARG 4 11.320 0.657 40.211 35 1HH2 ARG 4 1HH1 ARG 4 12.737 3.602 41.401 36 2HH2 ARG 4 2HH1 ARG 4 12.737 1.875 41.499 37 H CYS 5 H CYS 5 6.283 0.308 36.582 38 HA CYS 5 HA CYS 5 9.119 -0.574 36.382 39 1HB CYS 5 2HB CYS 5 8.260 -1.916 38.187 40 2HB CYS 5 1HB CYS 5 6.759 -2.233 37.317 41 HA PRO 6 HA PRO 6 7.292 -0.869 32.286 42 1HB PRO 6 2HB PRO 6 9.635 -0.525 30.927 43 2HB PRO 6 1HB PRO 6 8.728 0.817 31.649 44 1HG PRO 6 2HG PRO 6 11.245 -0.421 32.518 45 2HG PRO 6 1HG PRO 6 10.603 1.192 32.853 46 1HD PRO 6 2HD PRO 6 10.584 -1.081 34.578 47 2HD PRO 6 1HD PRO 6 9.863 0.520 34.871 48 H GLY 7 H GLY 7 9.958 -2.817 33.570 49 1HA GLY 7 2HA GLY 7 9.534 -4.796 31.376 50 2HA GLY 7 1HA GLY 7 11.004 -4.674 32.337 51 H CYS 8 H CYS 8 7.505 -5.312 32.794 52 HA CYS 8 HA CYS 8 8.150 -7.741 34.317 53 1HB CYS 8 2HB CYS 8 6.677 -6.722 36.261 54 2HB CYS 8 1HB CYS 8 8.392 -6.336 36.161 55 H GLY 9 H GLY 9 6.300 -9.118 34.540 56 1HA GLY 9 2HA GLY 9 3.982 -9.696 34.310 57 2HA GLY 9 1HA GLY 9 3.689 -8.136 33.541 58 H GLN 10 H GLN 10 3.533 -8.148 31.338 59 HA GLN 10 HA GLN 10 5.035 -10.084 29.726 60 1HB GLN 10 2HB GLN 10 2.887 -10.917 28.672 61 2HB GLN 10 1HB GLN 10 3.124 -11.415 30.346 62 1HG GLN 10 2HG GLN 10 1.689 -9.489 31.069 63 2HG GLN 10 1HG GLN 10 1.376 -9.135 29.369 64 1HE2 GLN 10 1HE2 GLN 10 1.199 -11.944 31.638 65 2HE2 GLN 10 2HE2 GLN 10 -0.212 -12.584 30.949 66 H GLY 11 H GLY 11 4.807 -7.098 29.981 67 1HA GLY 11 2HA GLY 11 3.488 -6.263 27.478 68 2HA GLY 11 1HA GLY 11 4.309 -5.201 28.623 69 H VAL 12 H VAL 12 5.156 -7.952 26.500 70 HA VAL 12 HA VAL 12 7.566 -6.391 25.614 71 HB VAL 12 HB VAL 12 7.290 -9.376 26.162 72 1HG1 VAL 12 1HG1 VAL 12 9.261 -7.783 24.700 73 2HG1 VAL 12 2HG1 VAL 12 9.071 -9.536 24.776 74 3HG1 VAL 12 3HG1 VAL 12 9.985 -8.690 26.025 75 1HG2 VAL 12 1HG2 VAL 12 7.399 -8.324 28.276 76 2HG2 VAL 12 2HG2 VAL 12 8.497 -7.073 27.693 77 3HG2 VAL 12 3HG2 VAL 12 9.085 -8.718 27.923 78 H GLN 13 H GLN 13 6.177 -9.529 24.609 79 HA GLN 13 HA GLN 13 5.700 -10.341 22.456 80 1HB GLN 13 2HB GLN 13 4.158 -7.956 23.161 81 2HB GLN 13 1HB GLN 13 4.145 -8.322 21.445 82 1HG GLN 13 2HG GLN 13 3.658 -10.766 22.214 83 2HG GLN 13 1HG GLN 13 3.182 -10.016 23.736 84 1HE2 GLN 13 1HE2 GLN 13 1.715 -7.872 23.190 85 2HE2 GLN 13 2HE2 GLN 13 0.448 -8.188 22.105 86 H ALA 14 H ALA 14 8.264 -8.888 22.542 87 HA ALA 14 HA ALA 14 8.470 -7.080 20.286 88 1HB ALA 14 1HB ALA 14 10.892 -7.400 20.689 89 2HB ALA 14 2HB ALA 14 10.533 -8.767 21.743 90 3HB ALA 14 3HB ALA 14 10.026 -7.141 22.203 91 H GLY 15 H GLY 15 8.470 -10.565 20.576 92 1HA GLY 15 2HA GLY 15 7.944 -11.573 18.236 93 2HA GLY 15 1HA GLY 15 9.487 -10.840 17.785 94 H CYS 16 H CYS 16 11.154 -11.374 19.823 95 HA CYS 16 HA CYS 16 11.418 -14.314 19.658 96 1HB CYS 16 2HB CYS 16 13.628 -13.714 20.863 97 2HB CYS 16 1HB CYS 16 13.420 -13.149 19.208 98 HA PRO 17 HA PRO 17 9.644 -14.609 23.740 99 1HB PRO 17 2HB PRO 17 9.630 -17.343 23.859 100 2HB PRO 17 1HB PRO 17 8.419 -16.413 22.957 101 1HG PRO 17 2HG PRO 17 10.784 -17.905 21.964 102 2HG PRO 17 1HG PRO 17 9.195 -17.680 21.219 103 1HD PRO 17 2HD PRO 17 11.476 -16.302 20.501 104 2HD PRO 17 1HD PRO 17 9.813 -15.744 20.199 105 H GLY 18 H GLY 18 11.787 -13.700 24.504 106 1HA GLY 18 2HA GLY 18 13.418 -13.970 26.223 107 2HA GLY 18 1HA GLY 18 13.213 -15.719 26.112 108 H GLY 19 H GLY 19 13.725 -16.223 23.454 109 1HA GLY 19 2HA GLY 19 16.613 -16.005 23.339 110 2HA GLY 19 1HA GLY 19 15.581 -16.714 22.095 111 H CYS 20 H CYS 20 16.407 -13.512 23.453 112 HA CYS 20 HA CYS 20 15.998 -12.309 20.739 113 1HB CYS 20 2HB CYS 20 16.204 -11.107 23.528 114 2HB CYS 20 1HB CYS 20 15.895 -10.184 22.052 115 H VAL 21 H VAL 21 17.857 -12.047 19.584 116 HA VAL 21 HA VAL 21 20.452 -11.801 21.044 117 HB VAL 21 HB VAL 21 19.928 -12.460 18.133 118 1HG1 VAL 21 1HG1 VAL 21 22.208 -11.802 18.561 119 2HG1 VAL 21 2HG1 VAL 21 22.190 -13.561 18.425 120 3HG1 VAL 21 3HG1 VAL 21 22.276 -12.798 20.013 121 1HG2 VAL 21 1HG2 VAL 21 18.833 -14.233 19.222 122 2HG2 VAL 21 2HG2 VAL 21 19.926 -14.177 20.606 123 3HG2 VAL 21 3HG2 VAL 21 20.481 -14.847 19.073 124 H GLU 22 H GLU 22 18.234 -9.853 19.304 125 HA GLU 22 HA GLU 22 20.194 -8.097 18.061 126 1HB GLU 22 2HB GLU 22 17.514 -8.671 17.753 127 2HB GLU 22 1HB GLU 22 17.467 -7.094 18.544 128 1HG GLU 22 2HG GLU 22 18.110 -6.061 16.648 129 2HG GLU 22 1HG GLU 22 19.511 -7.115 16.502 130 H GLU 23 H GLU 23 21.007 -8.281 20.673 131 HA GLU 23 HA GLU 23 19.970 -5.897 22.101 132 1HB GLU 23 2HB GLU 23 20.287 -8.320 23.043 133 2HB GLU 23 1HB GLU 23 21.990 -7.875 23.131 134 1HG GLU 23 2HG GLU 23 21.659 -6.442 24.863 135 2HG GLU 23 1HG GLU 23 20.129 -5.854 24.214 136 H GLU 24 H GLU 24 22.772 -7.120 20.392 137 HA GLU 24 HA GLU 24 24.630 -5.134 21.425 138 1HB GLU 24 2HB GLU 24 26.104 -6.153 19.674 139 2HB GLU 24 1HB GLU 24 25.344 -7.365 20.701 140 1HG GLU 24 2HG GLU 24 23.963 -8.134 19.016 141 2HG GLU 24 1HG GLU 24 23.874 -6.558 18.225 142 H ASP 25 H ASP 25 25.854 -4.461 18.859 143 HA ASP 25 HA ASP 25 24.187 -2.152 18.127 144 1HB ASP 25 2HB ASP 25 26.962 -3.110 17.811 145 2HB ASP 25 1HB ASP 25 26.357 -2.216 16.418 146 H GLY 26 H GLY 26 25.540 -4.995 16.392 147 1HA GLY 26 2HA GLY 26 23.542 -5.996 14.950 148 2HA GLY 26 1HA GLY 26 23.695 -4.448 14.122 149 H GLY 27 H GLY 27 26.217 -6.671 15.384 150 1HA GLY 27 2HA GLY 27 28.008 -7.717 14.272 151 2HA GLY 27 1HA GLY 27 27.021 -7.674 12.809 152 H SER 28 H SER 28 28.274 -6.746 11.245 153 HA SER 28 HA SER 28 29.365 -4.024 11.755 154 1HB SER 28 2HB SER 28 30.914 -6.295 11.970 155 2HB SER 28 1HB SER 28 31.167 -5.838 10.287 156 HG SER 28 HG SER 28 31.734 -3.746 11.027 157 HA PRO 29 HA PRO 29 27.377 -4.645 7.592 158 1HB PRO 29 2HB PRO 29 25.667 -2.509 7.758 159 2HB PRO 29 1HB PRO 29 25.261 -4.127 8.363 160 1HG PRO 29 2HG PRO 29 26.142 -1.717 9.860 161 2HG PRO 29 1HG PRO 29 24.976 -2.970 10.314 162 1HD PRO 29 2HD PRO 29 27.548 -2.839 11.263 163 2HD PRO 29 1HD PRO 29 26.588 -4.331 11.182 164 H ALA 30 H ALA 30 29.736 -3.863 7.195 165 HA ALA 30 HA ALA 30 30.057 -0.957 6.841 166 1HB ALA 30 1HB ALA 30 31.807 -2.496 7.791 167 2HB ALA 30 2HB ALA 30 32.368 -1.571 6.396 168 3HB ALA 30 3HB ALA 30 31.916 -3.266 6.210 169 H GLU 31 H GLU 31 28.127 -1.304 5.143 170 HA GLU 31 HA GLU 31 29.377 -1.249 2.487 171 1HB GLU 31 2HB GLU 31 28.833 -3.629 2.934 172 2HB GLU 31 1HB GLU 31 27.153 -3.179 3.218 173 1HG GLU 31 2HG GLU 31 27.054 -3.814 0.982 174 2HG GLU 31 1HG GLU 31 27.357 -2.089 0.814 175 H GLY 32 H GLY 32 26.033 -1.585 3.707 176 1HA GLY 32 2HA GLY 32 24.705 0.582 3.929 177 2HA GLY 32 1HA GLY 32 25.396 1.017 2.364 178 H CYS 33 H CYS 33 23.180 -1.224 3.985 179 HA CYS 33 HA CYS 33 22.187 -2.201 1.357 180 1HB CYS 33 2HB CYS 33 22.605 -3.380 3.811 181 2HB CYS 33 1HB CYS 33 20.873 -3.058 3.868 182 H ALA 34 H ALA 34 20.703 -0.855 0.414 183 HA ALA 34 HA ALA 34 18.766 0.618 2.164 184 1HB ALA 34 1HB ALA 34 19.686 1.019 -0.705 185 2HB ALA 34 2HB ALA 34 20.184 1.975 0.692 186 3HB ALA 34 3HB ALA 34 18.515 2.043 0.128 187 H GLU 35 H GLU 35 18.954 -1.270 -0.870 188 HA GLU 35 HA GLU 35 16.041 -1.520 -1.109 189 1HB GLU 35 2HB GLU 35 18.305 -2.977 -2.518 190 2HB GLU 35 1HB GLU 35 16.636 -2.847 -3.077 191 1HG GLU 35 2HG GLU 35 17.027 -0.272 -2.939 192 2HG GLU 35 1HG GLU 35 18.741 -0.691 -2.927 193 H ALA 36 H ALA 36 15.326 -3.991 -1.559 194 HA ALA 36 HA ALA 36 15.607 -5.349 1.021 195 1HB ALA 36 1HB ALA 36 13.578 -5.150 -0.619 196 2HB ALA 36 2HB ALA 36 13.842 -6.689 0.200 197 3HB ALA 36 3HB ALA 36 14.349 -6.484 -1.476 198 H GLU 37 H GLU 37 16.736 -5.907 -2.302 199 HA GLU 37 HA GLU 37 18.470 -8.116 -1.282 200 1HB GLU 37 2HB GLU 37 16.461 -8.363 -3.043 201 2HB GLU 37 1HB GLU 37 17.733 -7.874 -4.166 202 1HG GLU 37 2HG GLU 37 19.075 -9.751 -3.645 203 2HG GLU 37 1HG GLU 37 18.201 -10.067 -2.149 204 H GLY 38 H GLY 38 19.120 -5.227 -1.335 205 1HA GLY 38 2HA GLY 38 20.938 -4.855 -3.620 206 2HA GLY 38 1HA GLY 38 20.677 -3.706 -2.302 207 H CYS 39 H CYS 39 21.178 -6.402 -0.583 208 HA CYS 39 HA CYS 39 23.982 -5.717 -0.058 209 1HB CYS 39 2HB CYS 39 21.826 -7.429 1.088 210 2HB CYS 39 1HB CYS 39 23.482 -7.950 1.409 211 H LEU 40 H LEU 40 24.565 -6.304 -2.401 212 HA LEU 40 HA LEU 40 24.584 -9.082 -3.218 213 1HB LEU 40 2HB LEU 40 25.283 -6.442 -4.235 214 2HB LEU 40 1HB LEU 40 26.496 -7.636 -4.687 215 HG LEU 40 HG LEU 40 24.680 -7.468 -6.375 216 1HD1 LEU 40 1HD1 LEU 40 24.250 -9.851 -6.578 217 2HD1 LEU 40 2HD1 LEU 40 24.608 -10.100 -4.868 218 3HD1 LEU 40 3HD1 LEU 40 25.891 -9.620 -5.979 219 1HD2 LEU 40 1HD2 LEU 40 22.531 -7.319 -5.738 220 2HD2 LEU 40 2HD2 LEU 40 23.049 -7.401 -4.056 221 3HD2 LEU 40 3HD2 LEU 40 22.635 -8.879 -4.923 222 H ARG 41 H ARG 41 27.152 -9.475 -4.185 223 HA ARG 41 HA ARG 41 29.328 -10.167 -3.592 224 1HB ARG 41 2HB ARG 41 29.103 -8.468 -1.113 225 2HB ARG 41 1HB ARG 41 30.522 -8.787 -2.111 226 1HG ARG 41 2HG ARG 41 28.174 -7.332 -3.307 227 2HG ARG 41 1HG ARG 41 29.301 -6.459 -2.277 228 1HD ARG 41 2HD ARG 41 31.088 -7.712 -3.873 229 2HD ARG 41 1HD ARG 41 29.717 -7.592 -5.000 230 HE ARG 41 HE ARG 41 30.330 -5.134 -3.462 231 1HH1 ARG 41 1HH2 ARG 41 30.750 -6.939 -6.404 232 2HH1 ARG 41 2HH2 ARG 41 31.099 -5.542 -7.356 233 1HH2 ARG 41 1HH1 ARG 41 30.775 -3.314 -4.716 234 2HH2 ARG 41 2HH1 ARG 41 31.105 -3.486 -6.404 235 H ARG 42 H ARG 42 26.623 -10.837 -1.669 236 HA ARG 42 HA ARG 42 26.149 -12.476 -0.080 237 1HB ARG 42 2HB ARG 42 27.910 -13.478 -1.998 238 2HB ARG 42 1HB ARG 42 28.613 -13.993 -0.465 239 1HG ARG 42 2HG ARG 42 26.340 -14.855 0.200 240 2HG ARG 42 1HG ARG 42 25.789 -14.486 -1.437 241 1HD ARG 42 2HD ARG 42 27.757 -15.967 -2.251 242 2HD ARG 42 1HD ARG 42 27.835 -16.554 -0.577 243 HE ARG 42 HE ARG 42 25.678 -17.552 -0.838 244 1HH1 ARG 42 1HH2 ARG 42 26.546 -15.562 -3.566 245 2HH1 ARG 42 2HH2 ARG 42 25.242 -16.124 -4.549 246 1HH2 ARG 42 1HH1 ARG 42 23.971 -18.276 -2.120 247 2HH2 ARG 42 2HH1 ARG 42 23.776 -17.666 -3.729 248 H GLU 43 H GLU 43 28.030 -10.127 0.666 249 HA GLU 43 HA GLU 43 29.647 -11.329 2.813 250 1HB GLU 43 2HB GLU 43 29.205 -8.540 1.724 251 2HB GLU 43 1HB GLU 43 30.221 -8.853 3.129 252 1HG GLU 43 2HG GLU 43 30.619 -10.112 0.397 253 2HG GLU 43 1HG GLU 43 31.544 -8.746 1.024 254 H GLY 44 H GLY 44 28.087 -12.102 4.315 255 1HA GLY 44 2HA GLY 44 26.788 -10.013 5.942 256 2HA GLY 44 1HA GLY 44 25.685 -11.140 5.144 257 H GLN 45 HN GLN 45 28.603 -11.136 7.204 258 HA GLN 45 HA GLN 45 27.422 -13.407 8.753 259 1HB GLN 45 2HB GLN 45 29.620 -14.567 8.598 260 2HB GLN 45 1HB GLN 45 28.922 -14.312 7.000 261 1HG GLN 45 2HG GLN 45 30.642 -12.983 6.361 262 2HG GLN 45 1HG GLN 45 30.573 -12.053 7.860 263 1HE2 GLN 45 1HE2 GLN 45 31.149 -13.949 9.807 264 2HE2 GLN 45 2HE2 GLN 45 32.696 -14.601 9.544
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