NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
12784 | 1tm6 | 6289 | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H GLY 1 1HT GLY 1 -6.884 -5.244 -4.788 2 2H GLY 1 2HT GLY 1 -5.698 -5.228 -3.572 3 3H GLY 1 3HT GLY 1 -6.964 -6.359 -3.515 4 1HA GLY 1 2HA GLY 1 -6.041 -7.725 -5.040 5 2HA GLY 1 1HA GLY 1 -5.302 -6.379 -5.908 6 H ARG 2 H ARG 2 -5.004 -6.755 -2.427 7 HA ARG 2 HA ARG 2 -3.024 -6.886 -1.123 8 1HB ARG 2 2HB ARG 2 -3.039 -9.100 -3.152 9 2HB ARG 2 1HB ARG 2 -1.642 -8.936 -2.087 10 1HG ARG 2 2HG ARG 2 -2.782 -9.782 -0.337 11 2HG ARG 2 1HG ARG 2 -4.127 -8.672 -0.604 12 1HD ARG 2 2HD ARG 2 -5.360 -10.387 -1.417 13 2HD ARG 2 1HD ARG 2 -4.160 -10.628 -2.703 14 HE ARG 2 HE ARG 2 -3.635 -11.745 0.014 15 1HH1 ARG 2 1HH2 ARG 2 -5.526 -13.095 -2.131 16 2HH1 ARG 2 2HH2 ARG 2 -4.441 -14.306 -2.728 17 1HH2 ARG 2 1HH1 ARG 2 -1.628 -12.871 -1.293 18 2HH2 ARG 2 2HH1 ARG 2 -2.232 -14.179 -2.253 19 H ASN 3 H ASN 3 -2.884 -4.897 -3.247 20 HA ASN 3 HA ASN 3 -0.195 -5.206 -4.454 21 1HB ASN 3 2HB ASN 3 -1.767 -2.672 -4.603 22 2HB ASN 3 1HB ASN 3 -0.869 -3.505 -5.867 23 1HD2 ASN 3 1HD2 ASN 3 -4.011 -3.176 -4.380 24 2HD2 ASN 3 2HD2 ASN 3 -4.821 -4.286 -5.377 25 H ASP 4 H ASP 4 0.818 -5.214 -2.208 26 HA ASP 4 HA ASP 4 1.031 -2.427 -1.136 27 1HB ASP 4 2HB ASP 4 1.497 -5.156 0.091 28 2HB ASP 4 1HB ASP 4 1.850 -3.643 0.920 29 HA PRO 5 HA PRO 5 4.946 -3.600 -3.399 30 1HB PRO 5 2HB PRO 5 5.188 -1.138 -4.604 31 2HB PRO 5 1HB PRO 5 4.271 -2.482 -5.302 32 1HG PRO 5 2HG PRO 5 3.265 -0.189 -3.668 33 2HG PRO 5 1HG PRO 5 2.629 -0.827 -5.190 34 1HD PRO 5 2HD PRO 5 1.478 -1.492 -2.902 35 2HD PRO 5 1HD PRO 5 1.718 -2.717 -4.167 36 H CYS 6 H CYS 6 5.518 -0.230 -3.216 37 HA CYS 6 HA CYS 6 7.226 0.837 -1.949 38 1HB CYS 6 2HB CYS 6 6.106 1.459 0.127 39 2HB CYS 6 1HB CYS 6 4.898 1.219 -1.103 40 HA PRO 7 HA PRO 7 9.559 -2.096 0.495 41 1HB PRO 7 2HB PRO 7 9.950 -1.169 3.013 42 2HB PRO 7 1HB PRO 7 10.627 -0.360 1.587 43 1HG PRO 7 2HG PRO 7 8.495 0.491 3.340 44 2HG PRO 7 1HG PRO 7 9.393 1.417 2.137 45 1HD PRO 7 2HD PRO 7 6.757 0.199 1.930 46 2HD PRO 7 1HD PRO 7 7.570 1.335 0.829 47 H CYS 8 H CYS 8 6.507 -2.283 0.837 48 HA CYS 8 HA CYS 8 6.390 -3.740 3.399 49 1HB CYS 8 2HB CYS 8 4.296 -2.744 1.464 50 2HB CYS 8 1HB CYS 8 3.907 -3.697 2.888 51 H GLY 9 H GLY 9 5.600 -4.188 -0.060 52 1HA GLY 9 2HA GLY 9 5.340 -6.153 -1.325 53 2HA GLY 9 1HA GLY 9 6.576 -6.827 -0.261 54 H SER 10 H SER 10 3.060 -6.084 -0.242 55 HA SER 10 HA SER 10 2.468 -8.767 0.723 56 1HB SER 10 2HB SER 10 1.753 -8.004 2.920 57 2HB SER 10 1HB SER 10 3.438 -7.573 2.670 58 HG SER 10 HG SER 10 1.631 -5.955 3.413 59 H GLY 11 H GLY 11 0.187 -7.077 2.219 60 1HA GLY 11 2HA GLY 11 -1.382 -6.116 -0.062 61 2HA GLY 11 1HA GLY 11 -2.000 -7.583 0.696 62 H LYS 12 H LYS 12 -3.227 -4.887 0.646 63 HA LYS 12 HA LYS 12 -4.463 -3.565 2.155 64 1HB LYS 12 2HB LYS 12 -3.775 -6.056 3.559 65 2HB LYS 12 1HB LYS 12 -4.144 -4.705 4.633 66 1HG LYS 12 2HG LYS 12 -6.256 -4.322 3.371 67 2HG LYS 12 1HG LYS 12 -5.894 -5.735 2.380 68 1HD LYS 12 2HD LYS 12 -6.331 -5.707 5.381 69 2HD LYS 12 1HD LYS 12 -7.421 -6.382 4.170 70 1HE LYS 12 2HE LYS 12 -4.577 -7.343 4.662 71 2HE LYS 12 1HE LYS 12 -6.046 -8.167 5.221 72 1HZ LYS 12 1HZ LYS 12 -6.723 -7.812 2.723 73 2HZ LYS 12 2HZ LYS 12 -5.801 -9.158 3.196 74 3HZ LYS 12 3HZ LYS 12 -5.043 -7.811 2.491 75 H LYS 13 H LYS 13 -1.596 -4.681 3.884 76 HA LYS 13 HA LYS 13 -0.892 -2.713 5.569 77 1HB LYS 13 2HB LYS 13 0.600 -4.507 5.228 78 2HB LYS 13 1HB LYS 13 0.724 -4.169 3.502 79 1HG LYS 13 2HG LYS 13 2.554 -2.930 3.907 80 2HG LYS 13 1HG LYS 13 1.579 -1.822 4.864 81 1HD LYS 13 2HD LYS 13 1.942 -4.011 6.548 82 2HD LYS 13 1HD LYS 13 3.504 -3.825 5.751 83 1HE LYS 13 2HE LYS 13 3.262 -1.296 6.310 84 2HE LYS 13 1HE LYS 13 2.026 -1.829 7.468 85 1HZ LYS 13 1HZ LYS 13 4.782 -2.928 7.286 86 2HZ LYS 13 2HZ LYS 13 3.594 -3.383 8.413 87 3HZ LYS 13 3HZ LYS 13 4.258 -1.820 8.457 88 H TYR 14 H TYR 14 0.465 -2.442 2.363 89 HA TYR 14 HA TYR 14 1.334 0.118 2.223 90 1HB TYR 14 2HB TYR 14 1.161 -1.661 0.464 91 2HB TYR 14 1HB TYR 14 -0.493 -1.131 0.176 92 HD1 TYR 14 HD1 TYR 14 2.789 -0.767 -0.956 93 HD2 TYR 14 HD2 TYR 14 -0.675 1.596 -0.011 94 HE1 TYR 14 HE1 TYR 14 3.641 1.065 -2.384 95 HE2 TYR 14 HE2 TYR 14 0.184 3.422 -1.439 96 HH TYR 14 HH TYR 14 2.446 3.066 -3.713 97 H LYS 15 H LYS 15 -2.126 -0.730 1.692 98 HA LYS 15 HA LYS 15 -3.154 1.839 1.295 99 1HB LYS 15 2HB LYS 15 -4.083 -0.769 2.034 100 2HB LYS 15 1HB LYS 15 -4.886 0.412 3.069 101 1HG LYS 15 2HG LYS 15 -4.792 1.434 0.385 102 2HG LYS 15 1HG LYS 15 -5.470 -0.194 0.358 103 1HD LYS 15 2HD LYS 15 -7.223 0.384 1.837 104 2HD LYS 15 1HD LYS 15 -6.406 1.856 2.364 105 1HE LYS 15 2HE LYS 15 -6.624 2.264 -0.362 106 2HE LYS 15 1HE LYS 15 -8.143 1.434 0.030 107 1HZ LYS 15 1HZ LYS 15 -7.046 3.915 1.204 108 2HZ LYS 15 2HZ LYS 15 -8.187 2.978 2.047 109 3HZ LYS 15 3HZ LYS 15 -8.583 3.651 0.538 110 H GLN 16 H GLN 16 -2.478 0.188 4.377 111 HA GLN 16 HA GLN 16 -3.165 2.522 6.007 112 1HB GLN 16 2HB GLN 16 -1.533 0.114 6.832 113 2HB GLN 16 1HB GLN 16 -2.643 1.067 7.814 114 1HG GLN 16 2HG GLN 16 -4.070 -0.009 5.552 115 2HG GLN 16 1HG GLN 16 -3.214 -1.310 6.379 116 1HE2 GLN 16 1HE2 GLN 16 -4.617 -2.260 7.863 117 2HE2 GLN 16 2HE2 GLN 16 -5.679 -1.409 8.880 118 H CYS 17 H CYS 17 -0.328 1.304 4.390 119 HA CYS 17 HA CYS 17 1.508 2.982 6.015 120 1HB CYS 17 2HB CYS 17 2.259 0.762 5.542 121 2HB CYS 17 1HB CYS 17 1.793 0.891 3.849 122 H HIS 18 H HIS 18 1.160 2.429 2.489 123 HA HIS 18 HA HIS 18 1.870 5.299 2.065 124 1HB HIS 18 2HB HIS 18 2.153 2.748 0.488 125 2HB HIS 18 1HB HIS 18 2.377 4.325 -0.272 126 HD1 HIS 18 HD1 HIS 18 4.307 1.788 1.209 127 HD2 HIS 18 HD2 HIS 18 4.315 5.932 1.595 128 HE1 HIS 18 HE1 HIS 18 6.583 2.409 2.120 129 H GLY 19 H GLY 19 -0.906 3.617 2.333 130 1HA GLY 19 2HA GLY 19 -2.197 4.476 -0.167 131 2HA GLY 19 1HA GLY 19 -2.984 3.638 1.168 132 H ARG 20 H ARG 20 -2.151 5.426 3.248 133 HA ARG 20 HA ARG 20 -4.216 7.436 3.029 134 1HB ARG 20 2HB ARG 20 -3.361 6.277 5.099 135 2HB ARG 20 1HB ARG 20 -1.884 7.231 4.958 136 1HG ARG 20 2HG ARG 20 -3.867 9.146 4.735 137 2HG ARG 20 1HG ARG 20 -4.533 8.033 5.931 138 1HD ARG 20 2HD ARG 20 -2.145 8.151 7.009 139 2HD ARG 20 1HD ARG 20 -1.998 9.653 6.073 140 HE ARG 20 HE ARG 20 -3.497 10.618 7.612 141 1HH1 ARG 20 1HH2 ARG 20 -3.668 7.189 7.721 142 2HH1 ARG 20 2HH2 ARG 20 -5.074 7.153 8.730 143 1HH2 ARG 20 1HH1 ARG 20 -5.458 10.598 8.773 144 2HH2 ARG 20 2HH1 ARG 20 -6.086 9.082 9.329 145 H LEU 21 H LEU 21 -4.009 9.617 2.498 146 HA LEU 21 HA LEU 21 -1.259 10.667 1.954 147 1HB LEU 21 2HB LEU 21 -3.063 9.785 0.043 148 2HB LEU 21 1HB LEU 21 -3.346 11.526 0.078 149 HG LEU 21 HG LEU 21 -0.537 10.450 -0.015 150 1HD1 LEU 21 1HD1 LEU 21 -0.857 10.958 -2.580 151 2HD1 LEU 21 2HD1 LEU 21 -2.553 10.615 -2.235 152 3HD1 LEU 21 3HD1 LEU 21 -1.325 9.384 -1.935 153 1HD2 LEU 21 1HD2 LEU 21 -0.614 12.782 0.399 154 2HD2 LEU 21 2HD2 LEU 21 -1.956 13.022 -0.721 155 3HD2 LEU 21 3HD2 LEU 21 -0.344 12.667 -1.340 156 H GLN 22 HN GLN 22 -2.377 11.419 4.266 157 HA GLN 22 HA GLN 22 -3.409 14.176 3.712 158 1HB GLN 22 2HB GLN 22 -4.917 12.057 4.629 159 2HB GLN 22 1HB GLN 22 -4.427 12.841 6.132 160 1HG GLN 22 2HG GLN 22 -5.367 14.619 3.936 161 2HG GLN 22 1HG GLN 22 -6.588 13.634 4.742 162 1HE2 GLN 22 1HE2 GLN 22 -6.925 16.281 5.212 163 2HE2 GLN 22 2HE2 GLN 22 -6.367 16.729 6.751 Start of MODEL 2 1 1H GLY 1 1HT GLY 1 -0.471 3.461 -5.037 2 2H GLY 1 2HT GLY 1 -1.753 3.062 -3.994 3 3H GLY 1 3HT GLY 1 -2.075 3.645 -5.558 4 1HA GLY 1 2HA GLY 1 -1.717 1.670 -6.545 5 2HA GLY 1 1HA GLY 1 -0.429 1.256 -5.412 6 H ARG 2 H ARG 2 -2.506 -0.556 -6.126 7 HA ARG 2 HA ARG 2 -4.338 -0.586 -3.781 8 1HB ARG 2 2HB ARG 2 -4.158 -2.414 -6.197 9 2HB ARG 2 1HB ARG 2 -5.523 -2.259 -5.089 10 1HG ARG 2 2HG ARG 2 -4.449 0.006 -6.797 11 2HG ARG 2 1HG ARG 2 -5.844 -0.987 -7.226 12 1HD ARG 2 2HD ARG 2 -7.205 0.069 -5.719 13 2HD ARG 2 1HD ARG 2 -5.925 0.171 -4.494 14 HE ARG 2 HE ARG 2 -4.982 1.909 -6.340 15 1HH1 ARG 2 1HH1 ARG 2 -7.067 2.269 -3.886 16 2HH1 ARG 2 2HH1 ARG 2 -8.018 3.546 -4.571 17 1HH2 ARG 2 1HH2 ARG 2 -6.658 3.211 -7.746 18 2HH2 ARG 2 2HH2 ARG 2 -7.783 4.081 -6.757 19 H ASN 3 H ASN 3 -1.583 -2.292 -5.158 20 HA ASN 3 HA ASN 3 -1.745 -4.529 -3.263 21 1HB ASN 3 2HB ASN 3 0.061 -3.601 -5.471 22 2HB ASN 3 1HB ASN 3 0.600 -4.881 -4.383 23 1HD2 ASN 3 1HD2 ASN 3 -1.578 -6.459 -3.970 24 2HD2 ASN 3 2HD2 ASN 3 -2.217 -7.039 -5.431 25 H ASP 4 H ASP 4 0.759 -4.924 -2.326 26 HA ASP 4 HA ASP 4 1.273 -2.421 -0.787 27 1HB ASP 4 2HB ASP 4 1.605 -5.316 -0.049 28 2HB ASP 4 1HB ASP 4 2.055 -3.982 0.997 29 HA PRO 5 HA PRO 5 4.969 -3.606 -3.396 30 1HB PRO 5 2HB PRO 5 5.121 -1.152 -4.647 31 2HB PRO 5 1HB PRO 5 4.186 -2.513 -5.286 32 1HG PRO 5 2HG PRO 5 3.233 -0.193 -3.659 33 2HG PRO 5 1HG PRO 5 2.522 -0.894 -5.119 34 1HD PRO 5 2HD PRO 5 1.537 -1.485 -2.719 35 2HD PRO 5 1HD PRO 5 1.650 -2.728 -3.981 36 H CYS 6 H CYS 6 5.556 -0.250 -3.286 37 HA CYS 6 HA CYS 6 7.307 0.819 -2.059 38 1HB CYS 6 2HB CYS 6 6.156 1.582 -0.036 39 2HB CYS 6 1HB CYS 6 4.996 1.378 -1.314 40 HA PRO 7 HA PRO 7 9.446 -2.036 0.651 41 1HB PRO 7 2HB PRO 7 9.645 -1.120 3.196 42 2HB PRO 7 1HB PRO 7 10.433 -0.311 1.828 43 1HG PRO 7 2HG PRO 7 8.178 0.546 3.414 44 2HG PRO 7 1HG PRO 7 9.168 1.471 2.285 45 1HD PRO 7 2HD PRO 7 6.551 0.275 1.880 46 2HD PRO 7 1HD PRO 7 7.447 1.402 0.841 47 H CYS 8 H CYS 8 6.342 -2.132 0.830 48 HA CYS 8 HA CYS 8 5.941 -3.552 3.364 49 1HB CYS 8 2HB CYS 8 4.222 -2.638 1.069 50 2HB CYS 8 1HB CYS 8 3.575 -3.718 2.298 51 H GLY 9 H GLY 9 5.459 -4.279 -0.122 52 1HA GLY 9 2HA GLY 9 5.506 -6.339 -1.257 53 2HA GLY 9 1HA GLY 9 6.665 -6.859 -0.031 54 H SER 10 H SER 10 3.138 -6.185 -0.199 55 HA SER 10 HA SER 10 2.474 -8.856 0.692 56 1HB SER 10 2HB SER 10 2.092 -8.366 2.927 57 2HB SER 10 1HB SER 10 3.517 -7.395 2.610 58 HG SER 10 HG SER 10 1.721 -6.299 3.681 59 H GLY 11 H GLY 11 0.193 -7.446 2.234 60 1HA GLY 11 2HA GLY 11 -1.336 -6.237 0.010 61 2HA GLY 11 1HA GLY 11 -2.000 -7.691 0.752 62 H LYS 12 H LYS 12 -3.083 -4.928 0.739 63 HA LYS 12 HA LYS 12 -4.310 -3.614 2.265 64 1HB LYS 12 2HB LYS 12 -3.342 -5.576 4.345 65 2HB LYS 12 1HB LYS 12 -4.828 -4.631 4.365 66 1HG LYS 12 2HG LYS 12 -5.784 -5.908 2.588 67 2HG LYS 12 1HG LYS 12 -4.240 -6.670 2.210 68 1HD LYS 12 2HD LYS 12 -5.818 -8.143 3.512 69 2HD LYS 12 1HD LYS 12 -4.255 -7.897 4.292 70 1HE LYS 12 2HE LYS 12 -5.149 -6.561 5.969 71 2HE LYS 12 1HE LYS 12 -6.483 -5.995 4.946 72 1HZ LYS 12 1HZ LYS 12 -6.191 -8.830 5.754 73 2HZ LYS 12 2HZ LYS 12 -7.555 -8.068 5.084 74 3HZ LYS 12 3HZ LYS 12 -7.078 -7.718 6.678 75 H LYS 13 H LYS 13 -1.573 -4.782 4.154 76 HA LYS 13 HA LYS 13 -0.924 -2.753 5.793 77 1HB LYS 13 2HB LYS 13 0.438 -4.714 5.622 78 2HB LYS 13 1HB LYS 13 0.876 -4.325 3.959 79 1HG LYS 13 2HG LYS 13 2.755 -3.501 4.966 80 2HG LYS 13 1HG LYS 13 1.745 -2.077 5.184 81 1HD LYS 13 2HD LYS 13 1.212 -3.954 7.300 82 2HD LYS 13 1HD LYS 13 2.947 -3.649 7.206 83 1HE LYS 13 2HE LYS 13 2.724 -1.469 7.873 84 2HE LYS 13 1HE LYS 13 1.227 -1.243 6.949 85 1HZ LYS 13 1HZ LYS 13 1.559 -2.638 9.543 86 2HZ LYS 13 2HZ LYS 13 0.164 -2.798 8.587 87 3HZ LYS 13 3HZ LYS 13 0.599 -1.280 9.214 88 H TYR 14 H TYR 14 -0.518 -2.606 2.354 89 HA TYR 14 HA TYR 14 1.037 -0.197 2.207 90 1HB TYR 14 2HB TYR 14 0.504 -1.989 0.506 91 2HB TYR 14 1HB TYR 14 -1.057 -1.216 0.306 92 HD1 TYR 14 HD1 TYR 14 2.500 -1.054 -0.453 93 HD2 TYR 14 HD2 TYR 14 -1.166 1.184 -0.489 94 HE1 TYR 14 HE1 TYR 14 3.517 0.594 -1.987 95 HE2 TYR 14 HE2 TYR 14 -0.143 2.835 -2.025 96 HH TYR 14 HH TYR 14 3.021 2.290 -3.456 97 H LYS 15 H LYS 15 -2.464 -0.741 1.732 98 HA LYS 15 HA LYS 15 -3.361 1.848 1.400 99 1HB LYS 15 2HB LYS 15 -4.367 -0.663 2.608 100 2HB LYS 15 1HB LYS 15 -5.245 0.791 3.084 101 1HG LYS 15 2HG LYS 15 -4.711 0.889 0.258 102 2HG LYS 15 1HG LYS 15 -5.485 -0.647 0.655 103 1HD LYS 15 2HD LYS 15 -6.572 1.873 1.859 104 2HD LYS 15 1HD LYS 15 -6.958 1.493 0.181 105 1HE LYS 15 2HE LYS 15 -7.252 -0.736 2.141 106 2HE LYS 15 1HE LYS 15 -8.457 0.567 2.219 107 1HZ LYS 15 1HZ LYS 15 -7.786 -1.206 -0.035 108 2HZ LYS 15 2HZ LYS 15 -8.401 0.348 -0.346 109 3HZ LYS 15 3HZ LYS 15 -9.311 -0.764 0.559 110 H GLN 16 H GLN 16 -2.552 0.213 4.451 111 HA GLN 16 HA GLN 16 -3.078 2.575 6.103 112 1HB GLN 16 2HB GLN 16 -1.476 0.108 6.818 113 2HB GLN 16 1HB GLN 16 -2.451 1.113 7.884 114 1HG GLN 16 2HG GLN 16 -3.979 -0.061 5.654 115 2HG GLN 16 1HG GLN 16 -3.288 -1.254 6.752 116 1HE2 GLN 16 1HE2 GLN 16 -5.453 -1.739 7.618 117 2HE2 GLN 16 2HE2 GLN 16 -6.222 -0.660 8.680 118 H CYS 17 H CYS 17 -0.396 1.245 4.323 119 HA CYS 17 HA CYS 17 1.588 2.926 5.774 120 1HB CYS 17 2HB CYS 17 1.957 0.499 5.234 121 2HB CYS 17 1HB CYS 17 1.910 0.913 3.524 122 H HIS 18 H HIS 18 0.973 2.193 2.319 123 HA HIS 18 HA HIS 18 1.793 4.996 1.652 124 1HB HIS 18 2HB HIS 18 1.738 2.372 0.154 125 2HB HIS 18 1HB HIS 18 2.160 3.899 -0.607 126 HD1 HIS 18 HD1 HIS 18 4.498 4.821 -0.167 127 HD2 HIS 18 HD2 HIS 18 3.584 1.474 2.119 128 HE1 HIS 18 HE1 HIS 18 6.668 4.077 0.905 129 H GLY 19 H GLY 19 -1.050 3.444 2.200 130 1HA GLY 19 2HA GLY 19 -2.485 3.973 -0.257 131 2HA GLY 19 1HA GLY 19 -3.223 3.630 1.307 132 H ARG 20 H ARG 20 -2.554 5.610 2.929 133 HA ARG 20 HA ARG 20 -3.395 8.106 1.485 134 1HB ARG 20 2HB ARG 20 -3.937 7.290 4.355 135 2HB ARG 20 1HB ARG 20 -4.674 8.629 3.476 136 1HG ARG 20 2HG ARG 20 -4.966 5.703 2.754 137 2HG ARG 20 1HG ARG 20 -6.181 6.670 3.589 138 1HD ARG 20 2HD ARG 20 -5.786 8.287 1.479 139 2HD ARG 20 1HD ARG 20 -5.361 6.741 0.719 140 HE ARG 20 HE ARG 20 -7.736 6.373 2.263 141 1HH1 ARG 20 1HH1 ARG 20 -6.930 5.967 -0.785 142 2HH1 ARG 20 2HH1 ARG 20 -8.271 6.774 -1.526 143 1HH2 ARG 20 1HH2 ARG 20 -9.324 8.285 1.414 144 2HH2 ARG 20 2HH2 ARG 20 -9.629 8.087 -0.280 145 H LEU 21 H LEU 21 -2.870 10.068 3.114 146 HA LEU 21 HA LEU 21 0.027 9.809 3.737 147 1HB LEU 21 2HB LEU 21 -0.096 12.314 3.671 148 2HB LEU 21 1HB LEU 21 -0.669 11.572 2.177 149 HG LEU 21 HG LEU 21 -2.777 11.893 4.196 150 1HD1 LEU 21 1HD1 LEU 21 -2.104 14.466 2.888 151 2HD1 LEU 21 2HD1 LEU 21 -1.033 13.982 4.204 152 3HD1 LEU 21 3HD1 LEU 21 -2.764 14.159 4.495 153 1HD2 LEU 21 1HD2 LEU 21 -3.971 11.829 2.285 154 2HD2 LEU 21 2HD2 LEU 21 -2.460 11.710 1.383 155 3HD2 LEU 21 3HD2 LEU 21 -3.172 13.291 1.706 156 H GLN 22 HN GLN 22 -1.947 8.682 5.495 157 HA GLN 22 HA GLN 22 -2.444 8.632 7.815 158 1HB GLN 22 2HB GLN 22 0.112 8.969 7.631 159 2HB GLN 22 1HB GLN 22 -0.210 10.656 8.030 160 1HG GLN 22 2HG GLN 22 -1.376 9.931 10.096 161 2HG GLN 22 1HG GLN 22 -0.989 8.253 9.708 162 1HE2 GLN 22 1HE2 GLN 22 1.274 7.579 9.873 163 2HE2 GLN 22 2HE2 GLN 22 2.417 8.528 10.695 Start of MODEL 3 1 1H GLY 1 1HT GLY 1 -8.611 -4.194 -2.442 2 2H GLY 1 2HT GLY 1 -8.305 -5.654 -1.627 3 3H GLY 1 3HT GLY 1 -7.354 -5.207 -2.961 4 1HA GLY 1 2HA GLY 1 -7.406 -3.271 -0.810 5 2HA GLY 1 1HA GLY 1 -6.635 -4.808 -0.417 6 H ARG 2 H ARG 2 -6.713 -3.518 -3.683 7 HA ARG 2 HA ARG 2 -4.884 -3.087 -5.137 8 1HB ARG 2 2HB ARG 2 -4.508 -1.482 -2.615 9 2HB ARG 2 1HB ARG 2 -3.382 -1.310 -3.961 10 1HG ARG 2 2HG ARG 2 -4.876 0.243 -4.699 11 2HG ARG 2 1HG ARG 2 -5.762 -1.167 -5.280 12 1HD ARG 2 2HD ARG 2 -6.847 -1.207 -2.916 13 2HD ARG 2 1HD ARG 2 -6.256 0.463 -2.785 14 HE ARG 2 HE ARG 2 -7.425 0.679 -5.150 15 1HH1 ARG 2 1HH1 ARG 2 -8.438 -2.031 -3.491 16 2HH1 ARG 2 2HH1 ARG 2 -10.115 -1.596 -3.428 17 1HH2 ARG 2 1HH2 ARG 2 -9.598 1.613 -4.638 18 2HH2 ARG 2 2HH2 ARG 2 -10.771 0.468 -4.081 19 H ASN 3 H ASN 3 -2.197 -2.625 -4.632 20 HA ASN 3 HA ASN 3 -1.304 -5.262 -3.546 21 1HB ASN 3 2HB ASN 3 0.055 -3.331 -5.444 22 2HB ASN 3 1HB ASN 3 0.574 -4.977 -5.081 23 1HD2 ASN 3 1HD2 ASN 3 0.198 -6.038 -7.063 24 2HD2 ASN 3 2HD2 ASN 3 -1.308 -6.081 -7.845 25 H ASP 4 H ASP 4 0.804 -5.263 -2.396 26 HA ASP 4 HA ASP 4 1.177 -2.714 -0.864 27 1HB ASP 4 2HB ASP 4 1.282 -5.606 -0.297 28 2HB ASP 4 1HB ASP 4 2.227 -4.523 0.716 29 HA PRO 5 HA PRO 5 5.016 -3.812 -3.408 30 1HB PRO 5 2HB PRO 5 5.127 -1.423 -4.758 31 2HB PRO 5 1HB PRO 5 4.216 -2.820 -5.350 32 1HG PRO 5 2HG PRO 5 3.211 -0.479 -3.771 33 2HG PRO 5 1HG PRO 5 2.546 -1.181 -5.253 34 1HD PRO 5 2HD PRO 5 1.483 -1.803 -2.914 35 2HD PRO 5 1HD PRO 5 1.718 -3.062 -4.145 36 H CYS 6 H CYS 6 5.542 -0.470 -3.474 37 HA CYS 6 HA CYS 6 7.200 0.731 -2.273 38 1HB CYS 6 2HB CYS 6 6.000 1.589 -0.345 39 2HB CYS 6 1HB CYS 6 4.823 1.182 -1.566 40 HA PRO 7 HA PRO 7 9.417 -1.902 0.574 41 1HB PRO 7 2HB PRO 7 9.726 -0.684 2.976 42 2HB PRO 7 1HB PRO 7 10.460 -0.055 1.490 43 1HG PRO 7 2HG PRO 7 8.286 1.017 3.054 44 2HG PRO 7 1HG PRO 7 9.220 1.780 1.767 45 1HD PRO 7 2HD PRO 7 6.586 0.538 1.649 46 2HD PRO 7 1HD PRO 7 7.416 1.544 0.443 47 H CYS 8 H CYS 8 6.374 -2.106 0.795 48 HA CYS 8 HA CYS 8 6.140 -3.211 3.527 49 1HB CYS 8 2HB CYS 8 4.153 -2.466 1.382 50 2HB CYS 8 1HB CYS 8 3.680 -3.282 2.866 51 H GLY 9 H GLY 9 5.334 -4.111 0.150 52 1HA GLY 9 2HA GLY 9 5.200 -6.223 -0.871 53 2HA GLY 9 1HA GLY 9 6.377 -6.758 0.327 54 H SER 10 H SER 10 2.890 -6.354 -0.248 55 HA SER 10 HA SER 10 2.269 -8.742 1.236 56 1HB SER 10 2HB SER 10 1.212 -7.600 3.099 57 2HB SER 10 1HB SER 10 2.887 -7.081 2.989 58 HG SER 10 HG SER 10 2.234 -5.139 2.492 59 H GLY 11 H GLY 11 -0.321 -7.329 2.057 60 1HA GLY 11 2HA GLY 11 -1.561 -6.755 -0.567 61 2HA GLY 11 1HA GLY 11 -2.212 -8.118 0.342 62 H LYS 12 H LYS 12 -1.074 -5.556 2.326 63 HA LYS 12 HA LYS 12 -3.622 -4.084 2.358 64 1HB LYS 12 2HB LYS 12 -2.924 -6.279 4.210 65 2HB LYS 12 1HB LYS 12 -3.549 -4.821 4.986 66 1HG LYS 12 2HG LYS 12 -5.052 -5.553 2.581 67 2HG LYS 12 1HG LYS 12 -5.093 -6.809 3.817 68 1HD LYS 12 2HD LYS 12 -6.919 -5.033 3.982 69 2HD LYS 12 1HD LYS 12 -5.978 -5.301 5.450 70 1HE LYS 12 2HE LYS 12 -4.884 -3.260 5.285 71 2HE LYS 12 1HE LYS 12 -5.019 -3.214 3.517 72 1HZ LYS 12 1HZ LYS 12 -6.738 -2.042 5.352 73 2HZ LYS 12 2HZ LYS 12 -7.593 -3.351 4.688 74 3HZ LYS 12 3HZ LYS 12 -6.948 -2.149 3.674 75 H LYS 13 H LYS 13 -0.521 -4.695 3.823 76 HA LYS 13 HA LYS 13 -0.045 -2.651 5.578 77 1HB LYS 13 2HB LYS 13 1.787 -3.394 3.286 78 2HB LYS 13 1HB LYS 13 2.279 -2.697 4.822 79 1HG LYS 13 2HG LYS 13 0.874 -5.363 4.601 80 2HG LYS 13 1HG LYS 13 2.620 -5.187 4.586 81 1HD LYS 13 2HD LYS 13 1.051 -3.873 6.779 82 2HD LYS 13 1HD LYS 13 1.356 -5.609 6.867 83 1HE LYS 13 2HE LYS 13 3.786 -5.205 6.660 84 2HE LYS 13 1HE LYS 13 3.487 -3.458 6.566 85 1HZ LYS 13 1HZ LYS 13 3.267 -5.252 8.845 86 2HZ LYS 13 2HZ LYS 13 2.031 -4.096 8.698 87 3HZ LYS 13 3HZ LYS 13 3.654 -3.602 8.802 88 H TYR 14 H TYR 14 0.990 -2.208 2.282 89 HA TYR 14 HA TYR 14 1.459 0.417 2.004 90 1HB TYR 14 2HB TYR 14 1.343 -1.498 0.352 91 2HB TYR 14 1HB TYR 14 -0.359 -1.100 0.148 92 HD1 TYR 14 HD1 TYR 14 2.761 -0.625 -1.255 93 HD2 TYR 14 HD2 TYR 14 -0.687 1.634 -0.057 94 HE1 TYR 14 HE1 TYR 14 3.426 1.201 -2.784 95 HE2 TYR 14 HE2 TYR 14 -0.025 3.460 -1.586 96 HH TYR 14 HH TYR 14 2.197 3.097 -4.027 97 H LYS 15 H LYS 15 -1.886 -0.804 1.470 98 HA LYS 15 HA LYS 15 -3.243 1.596 1.236 99 1HB LYS 15 2HB LYS 15 -3.782 -1.128 2.011 100 2HB LYS 15 1HB LYS 15 -4.724 -0.048 3.038 101 1HG LYS 15 2HG LYS 15 -4.754 0.817 0.255 102 2HG LYS 15 1HG LYS 15 -5.378 -0.822 0.440 103 1HD LYS 15 2HD LYS 15 -6.452 0.658 2.590 104 2HD LYS 15 1HD LYS 15 -6.629 1.678 1.163 105 1HE LYS 15 2HE LYS 15 -7.940 0.072 0.025 106 2HE LYS 15 1HE LYS 15 -7.402 -1.244 1.086 107 1HZ LYS 15 1HZ LYS 15 -8.575 0.982 2.489 108 2HZ LYS 15 2HZ LYS 15 -8.865 -0.683 2.663 109 3HZ LYS 15 3HZ LYS 15 -9.662 0.199 1.450 110 H GLN 16 H GLN 16 -2.289 -0.014 4.258 111 HA GLN 16 HA GLN 16 -3.140 2.236 5.943 112 1HB GLN 16 2HB GLN 16 -1.375 -0.092 6.717 113 2HB GLN 16 1HB GLN 16 -2.545 0.766 7.714 114 1HG GLN 16 2HG GLN 16 -3.175 -1.087 5.391 115 2HG GLN 16 1HG GLN 16 -3.460 -1.409 7.098 116 1HE2 GLN 16 1HE2 GLN 16 -5.754 -1.455 7.108 117 2HE2 GLN 16 2HE2 GLN 16 -6.717 -0.131 6.658 118 H CYS 17 H CYS 17 -0.246 1.167 4.316 119 HA CYS 17 HA CYS 17 1.494 2.975 5.914 120 1HB CYS 17 2HB CYS 17 2.395 0.813 5.481 121 2HB CYS 17 1HB CYS 17 1.875 0.848 3.798 122 H HIS 18 H HIS 18 1.289 2.326 2.401 123 HA HIS 18 HA HIS 18 1.791 5.216 1.894 124 1HB HIS 18 2HB HIS 18 2.012 2.640 0.337 125 2HB HIS 18 1HB HIS 18 2.122 4.203 -0.470 126 HD1 HIS 18 HD1 HIS 18 4.672 3.074 -0.847 127 HD2 HIS 18 HD2 HIS 18 3.742 4.595 2.921 128 HE1 HIS 18 HE1 HIS 18 6.878 3.461 0.334 129 H GLY 19 H GLY 19 -0.927 3.437 2.374 130 1HA GLY 19 2HA GLY 19 -2.434 4.159 -0.022 131 2HA GLY 19 1HA GLY 19 -3.106 3.464 1.454 132 H ARG 20 H ARG 20 -1.351 5.864 2.663 133 HA ARG 20 HA ARG 20 -3.222 8.083 2.068 134 1HB ARG 20 2HB ARG 20 -3.897 8.282 4.376 135 2HB ARG 20 1HB ARG 20 -4.120 6.593 3.918 136 1HG ARG 20 2HG ARG 20 -1.775 6.170 4.830 137 2HG ARG 20 1HG ARG 20 -1.849 7.791 5.521 138 1HD ARG 20 2HD ARG 20 -4.086 7.042 6.586 139 2HD ARG 20 1HD ARG 20 -3.565 5.392 6.191 140 HE ARG 20 HE ARG 20 -1.362 6.703 7.397 141 1HH1 ARG 20 1HH2 ARG 20 -4.449 7.010 8.579 142 2HH1 ARG 20 2HH2 ARG 20 -4.175 6.160 10.063 143 1HH2 ARG 20 1HH1 ARG 20 -1.035 5.022 9.141 144 2HH2 ARG 20 2HH1 ARG 20 -2.244 5.036 10.381 145 H LEU 21 H LEU 21 -0.358 6.934 3.738 146 HA LEU 21 HA LEU 21 1.673 8.025 4.266 147 1HB LEU 21 2HB LEU 21 0.534 9.203 1.819 148 2HB LEU 21 1HB LEU 21 1.671 10.267 2.648 149 HG LEU 21 HG LEU 21 2.489 7.422 2.397 150 1HD1 LEU 21 1HD1 LEU 21 2.450 9.330 0.037 151 2HD1 LEU 21 2HD1 LEU 21 1.515 7.841 0.176 152 3HD1 LEU 21 3HD1 LEU 21 3.275 7.772 0.073 153 1HD2 LEU 21 1HD2 LEU 21 4.673 8.460 2.075 154 2HD2 LEU 21 2HD2 LEU 21 3.870 9.233 3.443 155 3HD2 LEU 21 3HD2 LEU 21 3.924 10.045 1.878 156 H GLN 22 HN GLN 22 0.793 8.601 6.419 157 HA GLN 22 HA GLN 22 -0.504 11.208 6.779 158 1HB GLN 22 2HB GLN 22 -0.579 8.878 8.103 159 2HB GLN 22 1HB GLN 22 0.718 9.649 9.017 160 1HG GLN 22 2HG GLN 22 -0.759 10.954 10.101 161 2HG GLN 22 1HG GLN 22 -1.415 11.539 8.572 162 1HE2 GLN 22 1HE2 GLN 22 -3.433 11.319 10.224 163 2HE2 GLN 22 2HE2 GLN 22 -4.288 9.858 10.088 Start of MODEL 4 1 1H GLY 1 1HT GLY 1 -4.410 -8.075 -4.342 2 2H GLY 1 2HT GLY 1 -5.420 -7.636 -3.049 3 3H GLY 1 3HT GLY 1 -5.904 -8.851 -4.133 4 1HA GLY 1 2HA GLY 1 -4.682 -9.263 -1.746 5 2HA GLY 1 1HA GLY 1 -4.790 -10.435 -3.061 6 H ARG 2 H ARG 2 -2.971 -7.437 -3.331 7 HA ARG 2 HA ARG 2 -0.386 -8.383 -2.562 8 1HB ARG 2 2HB ARG 2 -1.510 -9.459 -4.992 9 2HB ARG 2 1HB ARG 2 -0.066 -8.532 -5.365 10 1HG ARG 2 2HG ARG 2 0.187 -10.275 -2.997 11 2HG ARG 2 1HG ARG 2 -0.020 -11.132 -4.526 12 1HD ARG 2 2HD ARG 2 2.027 -8.923 -4.102 13 2HD ARG 2 1HD ARG 2 2.398 -10.655 -3.991 14 HE ARG 2 HE ARG 2 1.134 -10.526 -6.405 15 1HH1 ARG 2 1HH1 ARG 2 4.236 -10.410 -5.682 16 2HH1 ARG 2 2HH1 ARG 2 4.738 -9.241 -6.856 17 1HH2 ARG 2 1HH2 ARG 2 1.508 -8.244 -7.634 18 2HH2 ARG 2 2HH2 ARG 2 3.194 -8.016 -7.961 19 H ASN 3 H ASN 3 -2.143 -5.834 -3.056 20 HA ASN 3 HA ASN 3 -0.325 -4.421 -4.921 21 1HB ASN 3 2HB ASN 3 -2.352 -2.841 -3.528 22 2HB ASN 3 1HB ASN 3 -2.037 -2.987 -5.253 23 1HD2 ASN 3 1HD2 ASN 3 -4.583 -3.372 -3.338 24 2HD2 ASN 3 2HD2 ASN 3 -5.301 -4.762 -3.996 25 H ASP 4 H ASP 4 0.758 -5.232 -2.301 26 HA ASP 4 HA ASP 4 0.970 -2.547 -0.975 27 1HB ASP 4 2HB ASP 4 1.134 -5.395 -0.160 28 2HB ASP 4 1HB ASP 4 2.074 -4.237 0.769 29 HA PRO 5 HA PRO 5 4.854 -3.552 -3.417 30 1HB PRO 5 2HB PRO 5 5.056 -1.042 -4.525 31 2HB PRO 5 1HB PRO 5 4.152 -2.371 -5.265 32 1HG PRO 5 2HG PRO 5 3.130 -0.155 -3.537 33 2HG PRO 5 1HG PRO 5 2.492 -0.742 -5.080 34 1HD PRO 5 2HD PRO 5 1.354 -1.513 -2.813 35 2HD PRO 5 1HD PRO 5 1.617 -2.688 -4.126 36 H CYS 6 H CYS 6 5.468 -0.223 -3.155 37 HA CYS 6 HA CYS 6 7.192 0.800 -1.915 38 1HB CYS 6 2HB CYS 6 6.171 1.399 0.211 39 2HB CYS 6 1HB CYS 6 4.910 1.198 -0.967 40 HA PRO 7 HA PRO 7 9.617 -2.187 0.337 41 1HB PRO 7 2HB PRO 7 10.157 -1.291 2.837 42 2HB PRO 7 1HB PRO 7 10.751 -0.465 1.384 43 1HG PRO 7 2HG PRO 7 8.718 0.364 3.266 44 2HG PRO 7 1HG PRO 7 9.560 1.308 2.038 45 1HD PRO 7 2HD PRO 7 6.910 0.120 1.938 46 2HD PRO 7 1HD PRO 7 7.684 1.256 0.809 47 H CYS 8 H CYS 8 6.578 -2.319 0.860 48 HA CYS 8 HA CYS 8 6.611 -3.827 3.396 49 1HB CYS 8 2HB CYS 8 4.395 -2.741 1.656 50 2HB CYS 8 1HB CYS 8 4.116 -3.658 3.131 51 H GLY 9 H GLY 9 5.273 -4.197 0.076 52 1HA GLY 9 2HA GLY 9 4.919 -6.146 -1.194 53 2HA GLY 9 1HA GLY 9 6.194 -6.890 -0.231 54 H SER 10 H SER 10 2.720 -6.165 -0.245 55 HA SER 10 HA SER 10 2.164 -8.688 1.096 56 1HB SER 10 2HB SER 10 1.260 -7.565 3.093 57 2HB SER 10 1HB SER 10 2.969 -7.205 2.884 58 HG SER 10 HG SER 10 0.745 -5.568 2.681 59 H GLY 11 H GLY 11 -0.304 -7.121 2.189 60 1HA GLY 11 2HA GLY 11 -1.772 -7.017 -0.407 61 2HA GLY 11 1HA GLY 11 -2.474 -7.715 1.048 62 H LYS 12 H LYS 12 -2.562 -6.043 2.987 63 HA LYS 12 HA LYS 12 -3.656 -3.518 1.831 64 1HB LYS 12 2HB LYS 12 -4.271 -5.300 4.138 65 2HB LYS 12 1HB LYS 12 -4.678 -3.589 4.293 66 1HG LYS 12 2HG LYS 12 -6.343 -3.711 2.741 67 2HG LYS 12 1HG LYS 12 -5.430 -4.814 1.710 68 1HD LYS 12 2HD LYS 12 -6.823 -5.589 4.290 69 2HD LYS 12 1HD LYS 12 -7.438 -5.910 2.668 70 1HE LYS 12 2HE LYS 12 -5.276 -7.172 2.207 71 2HE LYS 12 1HE LYS 12 -4.929 -7.040 3.943 72 1HZ LYS 12 1HZ LYS 12 -6.196 -8.880 4.078 73 2HZ LYS 12 2HZ LYS 12 -6.954 -8.610 2.582 74 3HZ LYS 12 3HZ LYS 12 -7.495 -7.793 3.971 75 H LYS 13 H LYS 13 -1.134 -4.651 3.864 76 HA LYS 13 HA LYS 13 -0.546 -2.738 5.711 77 1HB LYS 13 2HB LYS 13 0.934 -4.574 5.249 78 2HB LYS 13 1HB LYS 13 1.212 -3.991 3.609 79 1HG LYS 13 2HG LYS 13 3.119 -3.199 4.647 80 2HG LYS 13 1HG LYS 13 2.054 -1.819 4.885 81 1HD LYS 13 2HD LYS 13 1.367 -2.977 7.096 82 2HD LYS 13 1HD LYS 13 2.818 -3.955 6.872 83 1HE LYS 13 2HE LYS 13 3.953 -2.262 7.881 84 2HE LYS 13 1HE LYS 13 3.672 -1.321 6.402 85 1HZ LYS 13 1HZ LYS 13 1.513 -0.659 7.273 86 2HZ LYS 13 2HZ LYS 13 2.754 -0.179 8.330 87 3HZ LYS 13 3HZ LYS 13 1.797 -1.533 8.699 88 H TYR 14 H TYR 14 0.646 -2.405 2.444 89 HA TYR 14 HA TYR 14 1.561 0.168 2.342 90 1HB TYR 14 2HB TYR 14 1.346 -1.584 0.551 91 2HB TYR 14 1HB TYR 14 -0.325 -1.063 0.334 92 HD1 TYR 14 HD1 TYR 14 -0.524 1.680 0.230 93 HD2 TYR 14 HD2 TYR 14 2.894 -0.654 -0.917 94 HE1 TYR 14 HE1 TYR 14 0.273 3.539 -1.185 95 HE2 TYR 14 HE2 TYR 14 3.684 1.205 -2.341 96 HH TYR 14 HH TYR 14 1.801 3.692 -3.328 97 H LYS 15 H LYS 15 -1.901 -0.679 1.804 98 HA LYS 15 HA LYS 15 -2.950 1.886 1.505 99 1HB LYS 15 2HB LYS 15 -3.862 -0.724 2.563 100 2HB LYS 15 1HB LYS 15 -4.829 0.658 3.076 101 1HG LYS 15 2HG LYS 15 -4.344 1.088 0.345 102 2HG LYS 15 1HG LYS 15 -4.713 -0.632 0.476 103 1HD LYS 15 2HD LYS 15 -6.777 -0.100 1.719 104 2HD LYS 15 1HD LYS 15 -6.410 1.621 1.594 105 1HE LYS 15 2HE LYS 15 -6.734 -0.193 -0.823 106 2HE LYS 15 1HE LYS 15 -8.036 0.818 -0.166 107 1HZ LYS 15 1HZ LYS 15 -7.114 2.352 -1.528 108 2HZ LYS 15 2HZ LYS 15 -5.586 1.610 -1.531 109 3HZ LYS 15 3HZ LYS 15 -6.062 2.578 -0.219 110 H GLN 16 H GLN 16 -2.279 0.170 4.543 111 HA GLN 16 HA GLN 16 -2.958 2.437 6.250 112 1HB GLN 16 2HB GLN 16 -1.332 -0.049 6.869 113 2HB GLN 16 1HB GLN 16 -2.282 0.913 8.000 114 1HG GLN 16 2HG GLN 16 -3.517 -0.530 5.634 115 2HG GLN 16 1HG GLN 16 -3.370 -1.260 7.230 116 1HE2 GLN 16 1HE2 GLN 16 -3.960 0.932 8.903 117 2HE2 GLN 16 2HE2 GLN 16 -5.551 1.448 8.620 118 H CYS 17 H CYS 17 -0.194 1.494 4.432 119 HA CYS 17 HA CYS 17 1.652 3.112 6.129 120 1HB CYS 17 2HB CYS 17 2.478 0.932 5.678 121 2HB CYS 17 1HB CYS 17 1.935 0.984 4.003 122 H HIS 18 H HIS 18 1.416 2.534 2.602 123 HA HIS 18 HA HIS 18 2.019 5.429 2.177 124 1HB HIS 18 2HB HIS 18 2.386 2.921 0.537 125 2HB HIS 18 1HB HIS 18 2.739 4.535 -0.080 126 HD1 HIS 18 HD1 HIS 18 4.468 1.821 1.229 127 HD2 HIS 18 HD2 HIS 18 4.530 5.875 2.168 128 HE1 HIS 18 HE1 HIS 18 6.694 2.252 2.333 129 H GLY 19 H GLY 19 -0.745 3.675 2.323 130 1HA GLY 19 2HA GLY 19 -1.847 4.643 -0.258 131 2HA GLY 19 1HA GLY 19 -2.655 3.539 0.847 132 H ARG 20 H ARG 20 -1.730 5.600 3.048 133 HA ARG 20 HA ARG 20 -4.201 6.859 3.468 134 1HB ARG 20 2HB ARG 20 -2.494 6.745 5.172 135 2HB ARG 20 1HB ARG 20 -1.386 7.701 4.185 136 1HG ARG 20 2HG ARG 20 -2.499 9.681 4.598 137 2HG ARG 20 1HG ARG 20 -4.058 8.882 4.794 138 1HD ARG 20 2HD ARG 20 -3.592 8.242 7.021 139 2HD ARG 20 1HD ARG 20 -1.845 8.481 6.816 140 HE ARG 20 HE ARG 20 -3.625 10.533 7.615 141 1HH1 ARG 20 1HH2 ARG 20 -0.517 10.161 6.667 142 2HH1 ARG 20 2HH2 ARG 20 -0.350 11.681 5.852 143 1HH2 ARG 20 1HH1 ARG 20 -3.741 12.401 5.940 144 2HH2 ARG 20 2HH1 ARG 20 -2.175 12.953 5.449 145 H LEU 21 H LEU 21 -1.678 9.181 3.023 146 HA LEU 21 HA LEU 21 -3.166 11.129 1.710 147 1HB LEU 21 2HB LEU 21 -0.976 12.029 1.056 148 2HB LEU 21 1HB LEU 21 -0.886 11.348 2.681 149 HG LEU 21 HG LEU 21 -0.333 9.199 0.959 150 1HD1 LEU 21 1HD1 LEU 21 1.134 9.917 -0.678 151 2HD1 LEU 21 2HD1 LEU 21 1.576 11.375 0.209 152 3HD1 LEU 21 3HD1 LEU 21 0.035 11.296 -0.646 153 1HD2 LEU 21 1HD2 LEU 21 0.760 9.368 3.056 154 2HD2 LEU 21 2HD2 LEU 21 1.327 11.005 2.722 155 3HD2 LEU 21 3HD2 LEU 21 2.048 9.631 1.882 156 H GLN 22 HN GLN 22 -4.496 10.363 0.034 157 HA GLN 22 HA GLN 22 -3.148 9.060 -2.298 158 1HB GLN 22 2HB GLN 22 -5.507 8.430 -2.861 159 2HB GLN 22 1HB GLN 22 -5.009 7.854 -1.270 160 1HG GLN 22 2HG GLN 22 -6.150 10.557 -1.206 161 2HG GLN 22 1HG GLN 22 -7.286 9.336 -1.783 162 1HE2 GLN 22 1HE2 GLN 22 -6.198 10.777 1.030 163 2HE2 GLN 22 2HE2 GLN 22 -6.569 9.541 2.130 Start of MODEL 5 1 1H GLY 1 1HT GLY 1 -5.814 -4.309 -1.906 2 2H GLY 1 2HT GLY 1 -7.458 -4.152 -2.307 3 3H GLY 1 3HT GLY 1 -6.372 -4.842 -3.416 4 1HA GLY 1 2HA GLY 1 -7.397 -5.985 -0.890 5 2HA GLY 1 1HA GLY 1 -7.492 -6.664 -2.516 6 H ARG 2 H ARG 2 -5.067 -6.698 -3.531 7 HA ARG 2 HA ARG 2 -3.223 -7.816 -1.453 8 1HB ARG 2 2HB ARG 2 -3.828 -9.041 -4.164 9 2HB ARG 2 1HB ARG 2 -2.884 -9.762 -2.860 10 1HG ARG 2 2HG ARG 2 -5.782 -8.983 -2.493 11 2HG ARG 2 1HG ARG 2 -5.309 -10.570 -3.101 12 1HD ARG 2 2HD ARG 2 -3.840 -10.819 -1.042 13 2HD ARG 2 1HD ARG 2 -4.622 -9.356 -0.408 14 HE ARG 2 HE ARG 2 -6.812 -10.739 -1.033 15 1HH1 ARG 2 1HH1 ARG 2 -4.843 -13.141 -1.285 16 2HH1 ARG 2 2HH1 ARG 2 -5.117 -13.911 0.243 17 1HH2 ARG 2 1HH2 ARG 2 -6.743 -11.187 1.634 18 2HH2 ARG 2 2HH2 ARG 2 -6.187 -12.808 1.891 19 H ASN 3 H ASN 3 -2.548 -5.362 -2.154 20 HA ASN 3 HA ASN 3 -0.316 -5.707 -4.105 21 1HB ASN 3 2HB ASN 3 -1.966 -3.222 -4.274 22 2HB ASN 3 1HB ASN 3 -1.059 -4.047 -5.540 23 1HD2 ASN 3 1HD2 ASN 3 -4.090 -4.213 -3.651 24 2HD2 ASN 3 2HD2 ASN 3 -4.917 -5.192 -4.764 25 H ASP 4 H ASP 4 0.958 -5.554 -2.083 26 HA ASP 4 HA ASP 4 1.008 -2.760 -1.014 27 1HB ASP 4 2HB ASP 4 1.594 -5.457 0.198 28 2HB ASP 4 1HB ASP 4 2.067 -3.956 0.987 29 HA PRO 5 HA PRO 5 4.915 -3.625 -3.410 30 1HB PRO 5 2HB PRO 5 4.945 -1.127 -4.563 31 2HB PRO 5 1HB PRO 5 4.112 -2.520 -5.264 32 1HG PRO 5 2HG PRO 5 2.981 -0.346 -3.543 33 2HG PRO 5 1HG PRO 5 2.365 -0.989 -5.080 34 1HD PRO 5 2HD PRO 5 1.296 -1.822 -2.804 35 2HD PRO 5 1HD PRO 5 1.644 -2.987 -4.100 36 H CYS 6 H CYS 6 5.321 -0.249 -3.211 37 HA CYS 6 HA CYS 6 6.997 0.890 -1.992 38 1HB CYS 6 2HB CYS 6 5.947 1.476 0.115 39 2HB CYS 6 1HB CYS 6 4.691 1.164 -1.045 40 HA PRO 7 HA PRO 7 9.581 -1.915 0.330 41 1HB PRO 7 2HB PRO 7 10.045 -0.958 2.826 42 2HB PRO 7 1HB PRO 7 10.620 -0.128 1.368 43 1HG PRO 7 2HG PRO 7 8.535 0.636 3.213 44 2HG PRO 7 1HG PRO 7 9.334 1.595 1.968 45 1HD PRO 7 2HD PRO 7 6.750 0.262 1.886 46 2HD PRO 7 1HD PRO 7 7.458 1.420 0.740 47 H CYS 8 H CYS 8 6.562 -2.247 0.809 48 HA CYS 8 HA CYS 8 6.671 -3.726 3.362 49 1HB CYS 8 2HB CYS 8 4.394 -2.767 1.622 50 2HB CYS 8 1HB CYS 8 4.165 -3.704 3.094 51 H GLY 9 H GLY 9 5.489 -4.130 0.002 52 1HA GLY 9 2HA GLY 9 5.186 -6.068 -1.290 53 2HA GLY 9 1HA GLY 9 6.515 -6.754 -0.351 54 H SER 10 H SER 10 2.998 -6.393 -0.479 55 HA SER 10 HA SER 10 2.570 -8.931 0.802 56 1HB SER 10 2HB SER 10 1.735 -7.960 2.911 57 2HB SER 10 1HB SER 10 3.431 -7.581 2.658 58 HG SER 10 HG SER 10 1.558 -5.885 3.145 59 H GLY 11 H GLY 11 0.201 -7.202 2.133 60 1HA GLY 11 2HA GLY 11 -1.406 -6.530 -0.216 61 2HA GLY 11 1HA GLY 11 -1.964 -7.954 0.668 62 H LYS 12 H LYS 12 -2.813 -4.930 0.360 63 HA LYS 12 HA LYS 12 -4.210 -3.594 1.727 64 1HB LYS 12 2HB LYS 12 -3.415 -5.331 4.056 65 2HB LYS 12 1HB LYS 12 -4.904 -4.420 3.830 66 1HG LYS 12 2HG LYS 12 -5.214 -5.953 1.724 67 2HG LYS 12 1HG LYS 12 -4.075 -7.011 2.557 68 1HD LYS 12 2HD LYS 12 -6.436 -5.894 4.042 69 2HD LYS 12 1HD LYS 12 -6.631 -7.310 3.007 70 1HE LYS 12 2HE LYS 12 -5.626 -8.652 4.535 71 2HE LYS 12 1HE LYS 12 -4.264 -7.526 4.712 72 1HZ LYS 12 1HZ LYS 12 -5.281 -6.395 6.373 73 2HZ LYS 12 2HZ LYS 12 -6.055 -7.886 6.627 74 3HZ LYS 12 3HZ LYS 12 -6.842 -6.654 5.761 75 H LYS 13 H LYS 13 -1.705 -4.602 3.994 76 HA LYS 13 HA LYS 13 -1.009 -2.593 5.482 77 1HB LYS 13 2HB LYS 13 0.475 -4.457 5.223 78 2HB LYS 13 1HB LYS 13 0.883 -3.957 3.586 79 1HG LYS 13 2HG LYS 13 2.704 -3.123 4.744 80 2HG LYS 13 1HG LYS 13 1.632 -1.729 4.774 81 1HD LYS 13 2HD LYS 13 0.791 -2.456 7.002 82 2HD LYS 13 1HD LYS 13 1.955 -3.782 6.979 83 1HE LYS 13 2HE LYS 13 3.634 -2.406 7.636 84 2HE LYS 13 1HE LYS 13 3.234 -1.227 6.372 85 1HZ LYS 13 1HZ LYS 13 2.790 -0.221 8.481 86 2HZ LYS 13 2HZ LYS 13 1.882 -1.562 8.995 87 3HZ LYS 13 3HZ LYS 13 1.298 -0.566 7.748 88 H TYR 14 H TYR 14 0.209 -2.378 2.197 89 HA TYR 14 HA TYR 14 1.254 0.160 2.134 90 1HB TYR 14 2HB TYR 14 1.020 -1.535 0.317 91 2HB TYR 14 1HB TYR 14 -0.637 -0.979 0.083 92 HD1 TYR 14 HD1 TYR 14 2.643 -0.573 -1.046 93 HD2 TYR 14 HD2 TYR 14 -0.827 1.746 -0.024 94 HE1 TYR 14 HE1 TYR 14 3.494 1.304 -2.415 95 HE2 TYR 14 HE2 TYR 14 0.031 3.622 -1.385 96 HH TYR 14 HH TYR 14 1.607 3.871 -3.390 97 H LYS 15 H LYS 15 -2.169 -0.391 1.190 98 HA LYS 15 HA LYS 15 -2.990 2.251 1.056 99 1HB LYS 15 2HB LYS 15 -5.189 1.370 1.318 100 2HB LYS 15 1HB LYS 15 -4.247 0.038 0.652 101 1HG LYS 15 2HG LYS 15 -3.839 -0.590 3.152 102 2HG LYS 15 1HG LYS 15 -5.238 0.422 3.459 103 1HD LYS 15 2HD LYS 15 -5.179 -1.895 1.508 104 2HD LYS 15 1HD LYS 15 -5.857 -1.968 3.136 105 1HE LYS 15 2HE LYS 15 -7.785 -1.000 2.440 106 2HE LYS 15 1HE LYS 15 -6.894 0.324 1.662 107 1HZ LYS 15 1HZ LYS 15 -8.191 -1.439 0.232 108 2HZ LYS 15 2HZ LYS 15 -6.766 -2.339 0.450 109 3HZ LYS 15 3HZ LYS 15 -6.704 -0.811 -0.291 110 H GLN 16 H GLN 16 -2.469 0.253 3.918 111 HA GLN 16 HA GLN 16 -3.384 2.349 5.779 112 1HB GLN 16 2HB GLN 16 -1.773 -0.104 6.474 113 2HB GLN 16 1HB GLN 16 -3.070 0.654 7.394 114 1HG GLN 16 2HG GLN 16 -4.444 -0.002 5.161 115 2HG GLN 16 1HG GLN 16 -3.226 -1.278 5.136 116 1HE2 GLN 16 1HE2 GLN 16 -3.369 -2.945 6.725 117 2HE2 GLN 16 2HE2 GLN 16 -4.617 -3.022 7.873 118 H CYS 17 H CYS 17 -0.442 1.258 4.268 119 HA CYS 17 HA CYS 17 1.284 2.838 6.108 120 1HB CYS 17 2HB CYS 17 2.084 0.646 5.597 121 2HB CYS 17 1HB CYS 17 1.702 0.823 3.886 122 H HIS 18 H HIS 18 1.209 2.410 2.553 123 HA HIS 18 HA HIS 18 2.013 5.254 2.241 124 1HB HIS 18 2HB HIS 18 2.018 2.772 0.537 125 2HB HIS 18 1HB HIS 18 2.276 4.364 -0.181 126 HD1 HIS 18 HD1 HIS 18 4.012 1.692 1.566 127 HD2 HIS 18 HD2 HIS 18 4.536 5.803 1.132 128 HE1 HIS 18 HE1 HIS 18 6.381 2.191 2.284 129 H GLY 19 H GLY 19 -0.882 3.702 2.503 130 1HA GLY 19 2HA GLY 19 -2.198 4.802 0.140 131 2HA GLY 19 1HA GLY 19 -2.998 4.032 1.512 132 H ARG 20 H ARG 20 -1.802 5.692 3.544 133 HA ARG 20 HA ARG 20 -3.639 7.889 3.595 134 1HB ARG 20 2HB ARG 20 -2.848 6.954 5.637 135 2HB ARG 20 1HB ARG 20 -1.164 7.115 5.137 136 1HG ARG 20 2HG ARG 20 -1.055 9.220 5.929 137 2HG ARG 20 1HG ARG 20 -2.514 9.682 5.056 138 1HD ARG 20 2HD ARG 20 -3.914 9.169 6.857 139 2HD ARG 20 1HD ARG 20 -2.754 8.020 7.557 140 HE ARG 20 HE ARG 20 -1.947 10.875 7.406 141 1HH1 ARG 20 1HH2 ARG 20 -1.406 8.065 9.036 142 2HH1 ARG 20 2HH2 ARG 20 -1.561 8.718 10.631 143 1HH2 ARG 20 1HH1 ARG 20 -2.815 11.765 9.544 144 2HH2 ARG 20 2HH1 ARG 20 -2.363 10.815 10.921 145 H LEU 21 H LEU 21 -0.340 8.735 4.243 146 HA LEU 21 HA LEU 21 0.021 10.211 1.723 147 1HB LEU 21 2HB LEU 21 -1.506 11.391 3.621 148 2HB LEU 21 1HB LEU 21 0.089 11.921 4.157 149 HG LEU 21 HG LEU 21 -0.689 13.585 2.613 150 1HD1 LEU 21 1HD1 LEU 21 1.083 11.744 0.986 151 2HD1 LEU 21 2HD1 LEU 21 1.685 12.706 2.337 152 3HD1 LEU 21 3HD1 LEU 21 1.013 13.505 0.915 153 1HD2 LEU 21 1HD2 LEU 21 -1.182 12.645 0.181 154 2HD2 LEU 21 2HD2 LEU 21 -2.451 12.659 1.407 155 3HD2 LEU 21 3HD2 LEU 21 -1.570 11.170 1.068 156 H GLN 22 HN GLN 22 1.673 8.254 2.654 157 HA GLN 22 HA GLN 22 3.885 7.792 3.379 158 1HB GLN 22 2HB GLN 22 3.739 10.288 1.825 159 2HB GLN 22 1HB GLN 22 5.196 10.160 2.813 160 1HG GLN 22 2HG GLN 22 4.686 7.615 1.589 161 2HG GLN 22 1HG GLN 22 4.656 8.861 0.340 162 1HE2 GLN 22 1HE2 GLN 22 6.769 6.755 1.670 163 2HE2 GLN 22 2HE2 GLN 22 8.201 7.662 1.597 Start of MODEL 6 1 1H GLY 1 1HT GLY 1 3.305 -9.909 -2.056 2 2H GLY 1 2HT GLY 1 2.472 -8.866 -3.109 3 3H GLY 1 3HT GLY 1 3.207 -10.275 -3.709 4 1HA GLY 1 2HA GLY 1 1.555 -11.630 -3.028 5 2HA GLY 1 1HA GLY 1 1.231 -10.644 -1.601 6 H ARG 2 H ARG 2 -0.215 -8.880 -1.784 7 HA ARG 2 HA ARG 2 -2.041 -9.021 -4.103 8 1HB ARG 2 2HB ARG 2 -2.001 -7.882 -1.339 9 2HB ARG 2 1HB ARG 2 -3.110 -7.160 -2.505 10 1HG ARG 2 2HG ARG 2 -4.110 -9.054 -1.175 11 2HG ARG 2 1HG ARG 2 -4.172 -9.287 -2.922 12 1HD ARG 2 2HD ARG 2 -3.406 -11.370 -1.951 13 2HD ARG 2 1HD ARG 2 -1.989 -10.604 -2.696 14 HE ARG 2 HE ARG 2 -2.328 -9.711 0.031 15 1HH1 ARG 2 1HH1 ARG 2 -1.232 -12.303 -1.971 16 2HH1 ARG 2 2HH1 ARG 2 -0.111 -12.906 -0.797 17 1HH2 ARG 2 1HH2 ARG 2 -0.882 -10.499 1.574 18 2HH2 ARG 2 2HH2 ARG 2 0.086 -11.888 1.208 19 H ASN 3 H ASN 3 -1.756 -5.908 -2.612 20 HA ASN 3 HA ASN 3 -0.129 -4.912 -4.925 21 1HB ASN 3 2HB ASN 3 -2.202 -3.086 -3.960 22 2HB ASN 3 1HB ASN 3 -1.782 -3.523 -5.613 23 1HD2 ASN 3 1HD2 ASN 3 -3.484 -4.940 -2.760 24 2HD2 ASN 3 2HD2 ASN 3 -4.622 -5.798 -3.680 25 H ASP 4 H ASP 4 0.864 -5.339 -2.278 26 HA ASP 4 HA ASP 4 0.953 -2.547 -1.209 27 1HB ASP 4 2HB ASP 4 1.440 -5.269 0.009 28 2HB ASP 4 1HB ASP 4 1.811 -3.772 0.855 29 HA PRO 5 HA PRO 5 4.920 -3.570 -3.446 30 1HB PRO 5 2HB PRO 5 5.079 -1.095 -4.641 31 2HB PRO 5 1HB PRO 5 4.189 -2.456 -5.336 32 1HG PRO 5 2HG PRO 5 3.133 -0.229 -3.636 33 2HG PRO 5 1HG PRO 5 2.519 -0.819 -5.185 34 1HD PRO 5 2HD PRO 5 1.351 -1.618 -2.966 35 2HD PRO 5 1HD PRO 5 1.702 -2.803 -4.247 36 H CYS 6 H CYS 6 5.496 -0.234 -3.299 37 HA CYS 6 HA CYS 6 7.169 0.850 -2.034 38 1HB CYS 6 2HB CYS 6 6.052 1.547 0.010 39 2HB CYS 6 1HB CYS 6 4.848 1.300 -1.224 40 HA PRO 7 HA PRO 7 9.459 -2.025 0.498 41 1HB PRO 7 2HB PRO 7 9.820 -1.073 3.011 42 2HB PRO 7 1HB PRO 7 10.520 -0.282 1.586 43 1HG PRO 7 2HG PRO 7 8.364 0.590 3.300 44 2HG PRO 7 1HG PRO 7 9.290 1.505 2.111 45 1HD PRO 7 2HD PRO 7 6.650 0.318 1.861 46 2HD PRO 7 1HD PRO 7 7.500 1.424 0.758 47 H CYS 8 H CYS 8 6.389 -2.157 0.824 48 HA CYS 8 HA CYS 8 6.214 -3.578 3.398 49 1HB CYS 8 2HB CYS 8 4.198 -2.607 1.374 50 2HB CYS 8 1HB CYS 8 3.741 -3.565 2.776 51 H GLY 9 H GLY 9 5.425 -4.126 -0.052 52 1HA GLY 9 2HA GLY 9 5.205 -6.122 -1.272 53 2HA GLY 9 1HA GLY 9 6.453 -6.755 -0.198 54 H SER 10 H SER 10 2.924 -6.224 -0.404 55 HA SER 10 HA SER 10 2.366 -8.810 0.733 56 1HB SER 10 2HB SER 10 1.734 -8.062 2.912 57 2HB SER 10 1HB SER 10 3.334 -7.410 2.612 58 HG SER 10 HG SER 10 2.512 -5.451 2.509 59 H GLY 11 H GLY 11 0.067 -7.114 2.165 60 1HA GLY 11 2HA GLY 11 -1.512 -6.228 -0.144 61 2HA GLY 11 1HA GLY 11 -2.131 -7.657 0.684 62 H LYS 12 H LYS 12 -3.258 -4.867 0.528 63 HA LYS 12 HA LYS 12 -4.450 -3.458 2.000 64 1HB LYS 12 2HB LYS 12 -3.913 -5.959 3.450 65 2HB LYS 12 1HB LYS 12 -4.226 -4.575 4.496 66 1HG LYS 12 2HG LYS 12 -6.009 -5.175 2.140 67 2HG LYS 12 1HG LYS 12 -6.262 -5.965 3.696 68 1HD LYS 12 2HD LYS 12 -6.170 -2.966 3.247 69 2HD LYS 12 1HD LYS 12 -7.634 -3.916 3.502 70 1HE LYS 12 2HE LYS 12 -6.496 -4.708 5.703 71 2HE LYS 12 1HE LYS 12 -5.423 -3.314 5.468 72 1HZ LYS 12 1HZ LYS 12 -7.165 -1.832 5.571 73 2HZ LYS 12 2HZ LYS 12 -7.662 -2.988 6.710 74 3HZ LYS 12 3HZ LYS 12 -8.332 -2.988 5.148 75 H LYS 13 H LYS 13 -1.711 -4.711 3.826 76 HA LYS 13 HA LYS 13 -0.903 -2.830 5.520 77 1HB LYS 13 2HB LYS 13 0.526 -4.655 5.123 78 2HB LYS 13 1HB LYS 13 0.645 -4.278 3.405 79 1HG LYS 13 2HG LYS 13 2.720 -3.635 4.474 80 2HG LYS 13 1HG LYS 13 1.861 -2.171 4.009 81 1HD LYS 13 2HD LYS 13 2.614 -1.798 6.246 82 2HD LYS 13 1HD LYS 13 0.890 -2.147 6.370 83 1HE LYS 13 2HE LYS 13 1.256 -4.081 7.524 84 2HE LYS 13 1HE LYS 13 2.614 -4.545 6.480 85 1HZ LYS 13 1HZ LYS 13 2.980 -3.687 8.951 86 2HZ LYS 13 2HZ LYS 13 2.969 -2.184 8.158 87 3HZ LYS 13 3HZ LYS 13 4.095 -3.376 7.711 88 H TYR 14 H TYR 14 0.318 -2.511 2.262 89 HA TYR 14 HA TYR 14 1.376 -0.012 2.208 90 1HB TYR 14 2HB TYR 14 1.024 -1.673 0.368 91 2HB TYR 14 1HB TYR 14 -0.613 -1.048 0.187 92 HD1 TYR 14 HD1 TYR 14 -0.688 1.677 0.120 93 HD2 TYR 14 HD2 TYR 14 2.646 -0.769 -1.042 94 HE1 TYR 14 HE1 TYR 14 0.197 3.530 -1.258 95 HE2 TYR 14 HE2 TYR 14 3.523 1.085 -2.424 96 HH TYR 14 HH TYR 14 3.084 3.910 -2.193 97 H LYS 15 H LYS 15 -2.159 -0.562 1.710 98 HA LYS 15 HA LYS 15 -2.921 2.114 1.531 99 1HB LYS 15 2HB LYS 15 -5.039 1.262 1.710 100 2HB LYS 15 1HB LYS 15 -4.183 -0.267 1.553 101 1HG LYS 15 2HG LYS 15 -4.392 -0.763 3.810 102 2HG LYS 15 1HG LYS 15 -4.572 0.919 4.284 103 1HD LYS 15 2HD LYS 15 -6.659 -0.161 2.474 104 2HD LYS 15 1HD LYS 15 -6.672 -0.750 4.138 105 1HE LYS 15 2HE LYS 15 -6.859 1.488 5.019 106 2HE LYS 15 1HE LYS 15 -6.552 2.199 3.423 107 1HZ LYS 15 1HZ LYS 15 -8.889 2.169 3.703 108 2HZ LYS 15 2HZ LYS 15 -8.881 0.563 4.257 109 3HZ LYS 15 3HZ LYS 15 -8.527 0.905 2.631 110 H GLN 16 H GLN 16 -2.343 0.172 4.447 111 HA GLN 16 HA GLN 16 -2.902 2.378 6.287 112 1HB GLN 16 2HB GLN 16 -1.288 -0.100 6.894 113 2HB GLN 16 1HB GLN 16 -2.406 0.764 7.944 114 1HG GLN 16 2HG GLN 16 -3.953 -0.023 5.739 115 2HG GLN 16 1HG GLN 16 -2.940 -1.416 6.108 116 1HE2 GLN 16 1HE2 GLN 16 -4.349 1.063 8.312 117 2HE2 GLN 16 2HE2 GLN 16 -5.180 -0.058 9.279 118 H CYS 17 H CYS 17 -0.188 1.347 4.403 119 HA CYS 17 HA CYS 17 1.718 2.876 6.126 120 1HB CYS 17 2HB CYS 17 2.352 0.601 5.593 121 2HB CYS 17 1HB CYS 17 2.020 0.858 3.880 122 H HIS 18 H HIS 18 1.293 2.385 2.597 123 HA HIS 18 HA HIS 18 2.064 5.245 2.213 124 1HB HIS 18 2HB HIS 18 2.264 2.734 0.556 125 2HB HIS 18 1HB HIS 18 2.532 4.333 -0.141 126 HD1 HIS 18 HD1 HIS 18 5.042 3.116 -0.388 127 HD2 HIS 18 HD2 HIS 18 3.873 4.397 3.401 128 HE1 HIS 18 HE1 HIS 18 7.156 3.275 0.998 129 H GLY 19 H GLY 19 -0.718 3.619 2.530 130 1HA GLY 19 2HA GLY 19 -2.153 4.216 0.111 131 2HA GLY 19 1HA GLY 19 -2.887 3.893 1.679 132 H ARG 20 H ARG 20 -1.004 6.200 2.648 133 HA ARG 20 HA ARG 20 -1.295 8.501 3.091 134 1HB ARG 20 2HB ARG 20 -0.736 8.544 0.678 135 2HB ARG 20 1HB ARG 20 -2.444 8.344 0.283 136 1HG ARG 20 2HG ARG 20 -2.208 10.509 2.137 137 2HG ARG 20 1HG ARG 20 -1.045 10.768 0.837 138 1HD ARG 20 2HD ARG 20 -3.676 9.835 -0.111 139 2HD ARG 20 1HD ARG 20 -3.709 11.430 0.667 140 HE ARG 20 HE ARG 20 -2.246 12.256 -1.035 141 1HH1 ARG 20 1HH1 ARG 20 -3.765 10.637 -2.950 142 2HH1 ARG 20 2HH1 ARG 20 -2.547 9.669 -3.708 143 1HH2 ARG 20 1HH2 ARG 20 -0.187 10.224 -1.227 144 2HH2 ARG 20 2HH2 ARG 20 -0.519 9.434 -2.732 145 H LEU 21 H LEU 21 -2.871 8.641 4.700 146 HA LEU 21 HA LEU 21 -5.722 8.214 4.032 147 1HB LEU 21 2HB LEU 21 -4.365 9.028 6.622 148 2HB LEU 21 1HB LEU 21 -5.986 8.357 6.450 149 HG LEU 21 HG LEU 21 -4.215 6.566 5.138 150 1HD1 LEU 21 1HD1 LEU 21 -2.296 7.272 6.291 151 2HD1 LEU 21 2HD1 LEU 21 -2.902 5.975 7.320 152 3HD1 LEU 21 3HD1 LEU 21 -3.201 7.658 7.755 153 1HD2 LEU 21 1HD2 LEU 21 -5.165 5.944 7.881 154 2HD2 LEU 21 2HD2 LEU 21 -5.396 5.046 6.379 155 3HD2 LEU 21 3HD2 LEU 21 -6.410 6.445 6.736 156 H GLN 22 HN GLN 22 -5.548 10.226 2.527 157 HA GLN 22 HA GLN 22 -6.321 12.634 4.119 158 1HB GLN 22 2HB GLN 22 -3.992 12.208 2.347 159 2HB GLN 22 1HB GLN 22 -4.885 13.698 2.040 160 1HG GLN 22 2HG GLN 22 -3.839 12.816 4.747 161 2HG GLN 22 1HG GLN 22 -3.094 14.043 3.718 162 1HE2 GLN 22 1HE2 GLN 22 -5.572 15.273 2.796 163 2HE2 GLN 22 2HE2 GLN 22 -6.266 16.069 4.124 Start of MODEL 7 1 1H GLY 1 1HT GLY 1 -1.442 -12.054 -0.948 2 2H GLY 1 2HT GLY 1 -0.421 -11.517 -2.196 3 3H GLY 1 3HT GLY 1 -2.101 -11.582 -2.438 4 1HA GLY 1 2HA GLY 1 -2.057 -9.987 -0.335 5 2HA GLY 1 1HA GLY 1 -0.494 -9.591 -1.050 6 H ARG 2 H ARG 2 -2.555 -7.696 -0.994 7 HA ARG 2 HA ARG 2 -3.916 -7.689 -3.602 8 1HB ARG 2 2HB ARG 2 -3.684 -5.661 -1.352 9 2HB ARG 2 1HB ARG 2 -4.804 -5.541 -2.710 10 1HG ARG 2 2HG ARG 2 -4.743 -7.930 -0.854 11 2HG ARG 2 1HG ARG 2 -5.770 -6.525 -0.563 12 1HD ARG 2 2HD ARG 2 -6.793 -6.846 -2.826 13 2HD ARG 2 1HD ARG 2 -5.835 -8.331 -3.005 14 HE ARG 2 HE ARG 2 -6.995 -9.208 -0.981 15 1HH1 ARG 2 1HH1 ARG 2 -7.977 -6.057 -1.098 16 2HH1 ARG 2 2HH1 ARG 2 -9.680 -6.376 -1.074 17 1HH2 ARG 2 1HH2 ARG 2 -9.317 -9.788 -1.559 18 2HH2 ARG 2 2HH2 ARG 2 -10.439 -8.488 -1.334 19 H ASN 3 H ASN 3 -2.604 -4.667 -2.487 20 HA ASN 3 HA ASN 3 -0.470 -4.750 -4.587 21 1HB ASN 3 2HB ASN 3 -1.932 -2.202 -4.296 22 2HB ASN 3 1HB ASN 3 -1.405 -3.026 -5.759 23 1HD2 ASN 3 1HD2 ASN 3 -3.969 -3.149 -3.238 24 2HD2 ASN 3 2HD2 ASN 3 -5.140 -3.850 -4.250 25 H ASP 4 H ASP 4 0.613 -5.042 -2.267 26 HA ASP 4 HA ASP 4 1.038 -2.324 -1.094 27 1HB ASP 4 2HB ASP 4 1.492 -5.108 0.003 28 2HB ASP 4 1HB ASP 4 1.777 -3.619 0.896 29 HA PRO 5 HA PRO 5 4.849 -3.529 -3.508 30 1HB PRO 5 2HB PRO 5 5.119 -1.066 -4.690 31 2HB PRO 5 1HB PRO 5 4.105 -2.352 -5.361 32 1HG PRO 5 2HG PRO 5 3.290 -0.047 -3.629 33 2HG PRO 5 1HG PRO 5 2.553 -0.618 -5.133 34 1HD PRO 5 2HD PRO 5 1.491 -1.281 -2.798 35 2HD PRO 5 1HD PRO 5 1.584 -2.470 -4.114 36 H CYS 6 H CYS 6 5.605 -0.225 -3.365 37 HA CYS 6 HA CYS 6 7.375 0.774 -2.150 38 1HB CYS 6 2HB CYS 6 6.318 1.539 -0.099 39 2HB CYS 6 1HB CYS 6 5.083 1.325 -1.303 40 HA PRO 7 HA PRO 7 9.582 -2.164 0.381 41 1HB PRO 7 2HB PRO 7 10.040 -1.159 2.861 42 2HB PRO 7 1HB PRO 7 10.743 -0.444 1.398 43 1HG PRO 7 2HG PRO 7 8.680 0.586 3.132 44 2HG PRO 7 1HG PRO 7 9.600 1.412 1.874 45 1HD PRO 7 2HD PRO 7 6.910 0.303 1.762 46 2HD PRO 7 1HD PRO 7 7.749 1.361 0.607 47 H CYS 8 H CYS 8 6.520 -2.171 0.771 48 HA CYS 8 HA CYS 8 6.362 -3.545 3.377 49 1HB CYS 8 2HB CYS 8 4.311 -2.534 1.400 50 2HB CYS 8 1HB CYS 8 3.877 -3.426 2.854 51 H GLY 9 H GLY 9 5.683 -4.071 -0.076 52 1HA GLY 9 2HA GLY 9 5.282 -6.050 -1.284 53 2HA GLY 9 1HA GLY 9 6.549 -6.714 -0.253 54 H SER 10 H SER 10 3.032 -6.065 -0.281 55 HA SER 10 HA SER 10 2.482 -8.685 0.816 56 1HB SER 10 2HB SER 10 1.811 -7.909 2.988 57 2HB SER 10 1HB SER 10 3.437 -7.314 2.706 58 HG SER 10 HG SER 10 2.681 -5.359 2.794 59 H GLY 11 H GLY 11 0.144 -7.218 2.234 60 1HA GLY 11 2HA GLY 11 -1.428 -6.269 -0.080 61 2HA GLY 11 1HA GLY 11 -2.031 -7.688 0.780 62 H LYS 12 H LYS 12 -3.096 -4.849 0.558 63 HA LYS 12 HA LYS 12 -4.290 -3.412 1.993 64 1HB LYS 12 2HB LYS 12 -3.883 -5.933 3.437 65 2HB LYS 12 1HB LYS 12 -4.170 -4.549 4.491 66 1HG LYS 12 2HG LYS 12 -6.329 -4.330 3.817 67 2HG LYS 12 1HG LYS 12 -5.937 -4.672 2.132 68 1HD LYS 12 2HD LYS 12 -7.347 -6.460 3.052 69 2HD LYS 12 1HD LYS 12 -5.738 -7.082 2.684 70 1HE LYS 12 2HE LYS 12 -6.276 -7.923 4.869 71 2HE LYS 12 1HE LYS 12 -5.158 -6.573 5.148 72 1HZ LYS 12 1HZ LYS 12 -6.750 -5.502 6.244 73 2HZ LYS 12 2HZ LYS 12 -7.809 -6.811 6.021 74 3HZ LYS 12 3HZ LYS 12 -7.763 -5.550 4.883 75 H LYS 13 H LYS 13 -1.597 -4.728 3.862 76 HA LYS 13 HA LYS 13 -0.852 -2.854 5.604 77 1HB LYS 13 2HB LYS 13 0.521 -4.769 5.168 78 2HB LYS 13 1HB LYS 13 0.865 -4.204 3.534 79 1HG LYS 13 2HG LYS 13 2.785 -3.462 4.544 80 2HG LYS 13 1HG LYS 13 1.767 -2.074 4.911 81 1HD LYS 13 2HD LYS 13 1.124 -3.677 6.998 82 2HD LYS 13 1HD LYS 13 2.780 -4.211 6.710 83 1HE LYS 13 2HE LYS 13 3.039 -1.468 6.545 84 2HE LYS 13 1HE LYS 13 1.820 -1.660 7.821 85 1HZ LYS 13 1HZ LYS 13 4.369 -3.184 7.678 86 2HZ LYS 13 2HZ LYS 13 3.220 -3.248 8.928 87 3HZ LYS 13 3HZ LYS 13 4.120 -1.832 8.670 88 H TYR 14 H TYR 14 0.162 -2.518 2.261 89 HA TYR 14 HA TYR 14 1.278 0.035 2.343 90 1HB TYR 14 2HB TYR 14 1.104 -1.627 0.486 91 2HB TYR 14 1HB TYR 14 -0.550 -1.082 0.222 92 HD1 TYR 14 HD1 TYR 14 -0.694 1.678 0.236 93 HD2 TYR 14 HD2 TYR 14 2.701 -0.679 -0.937 94 HE1 TYR 14 HE1 TYR 14 0.169 3.579 -1.084 95 HE2 TYR 14 HE2 TYR 14 3.554 1.225 -2.267 96 HH TYR 14 HH TYR 14 2.541 4.322 -1.907 97 H LYS 15 H LYS 15 -2.166 -0.733 1.649 98 HA LYS 15 HA LYS 15 -3.221 1.827 1.432 99 1HB LYS 15 2HB LYS 15 -4.106 -0.839 2.120 100 2HB LYS 15 1HB LYS 15 -4.984 0.347 3.089 101 1HG LYS 15 2HG LYS 15 -4.630 0.895 0.169 102 2HG LYS 15 1HG LYS 15 -5.820 -0.314 0.652 103 1HD LYS 15 2HD LYS 15 -6.935 1.300 2.100 104 2HD LYS 15 1HD LYS 15 -5.702 2.512 1.745 105 1HE LYS 15 2HE LYS 15 -6.411 2.732 -0.520 106 2HE LYS 15 1HE LYS 15 -7.373 1.242 -0.442 107 1HZ LYS 15 1HZ LYS 15 -8.336 3.726 0.050 108 2HZ LYS 15 2HZ LYS 15 -8.015 3.154 1.617 109 3HZ LYS 15 3HZ LYS 15 -9.049 2.284 0.587 110 H GLN 16 H GLN 16 -2.563 0.034 4.438 111 HA GLN 16 HA GLN 16 -3.272 2.319 6.140 112 1HB GLN 16 2HB GLN 16 -1.833 -0.251 6.857 113 2HB GLN 16 1HB GLN 16 -2.838 0.748 7.907 114 1HG GLN 16 2HG GLN 16 -3.814 -0.801 5.483 115 2HG GLN 16 1HG GLN 16 -4.076 -1.252 7.167 116 1HE2 GLN 16 1HE2 GLN 16 -5.885 -0.354 8.199 117 2HE2 GLN 16 2HE2 GLN 16 -6.834 0.895 7.551 118 H CYS 17 H CYS 17 -0.456 1.112 4.534 119 HA CYS 17 HA CYS 17 1.415 2.599 6.304 120 1HB CYS 17 2HB CYS 17 2.151 0.422 5.663 121 2HB CYS 17 1HB CYS 17 1.633 0.655 4.000 122 H HIS 18 H HIS 18 1.169 2.298 2.748 123 HA HIS 18 HA HIS 18 1.786 5.211 2.527 124 1HB HIS 18 2HB HIS 18 2.166 2.791 0.776 125 2HB HIS 18 1HB HIS 18 2.345 4.425 0.139 126 HD1 HIS 18 HD1 HIS 18 4.630 2.187 0.671 127 HD2 HIS 18 HD2 HIS 18 3.914 5.613 2.916 128 HE1 HIS 18 HE1 HIS 18 6.809 2.740 1.827 129 H GLY 19 H GLY 19 -0.914 3.369 2.618 130 1HA GLY 19 2HA GLY 19 -2.287 3.998 0.194 131 2HA GLY 19 1HA GLY 19 -3.072 3.636 1.732 132 H ARG 20 H ARG 20 -1.472 5.914 2.968 133 HA ARG 20 HA ARG 20 -3.474 7.975 2.669 134 1HB ARG 20 2HB ARG 20 -2.107 9.118 4.278 135 2HB ARG 20 1HB ARG 20 -1.954 7.402 4.654 136 1HG ARG 20 2HG ARG 20 0.053 7.735 2.816 137 2HG ARG 20 1HG ARG 20 0.075 9.290 3.647 138 1HD ARG 20 2HD ARG 20 0.299 6.547 4.935 139 2HD ARG 20 1HD ARG 20 1.553 7.802 4.866 140 HE ARG 20 HE ARG 20 -0.021 9.241 6.223 141 1HH1 ARG 20 1HH2 ARG 20 0.996 6.890 7.850 142 2HH1 ARG 20 2HH2 ARG 20 -0.468 6.316 8.573 143 1HH2 ARG 20 1HH1 ARG 20 -2.536 8.045 6.389 144 2HH2 ARG 20 2HH1 ARG 20 -2.470 6.974 7.750 145 H LEU 21 H LEU 21 -1.307 10.111 2.702 146 HA LEU 21 HA LEU 21 -1.410 10.848 -0.076 147 1HB LEU 21 2HB LEU 21 -0.686 11.929 2.444 148 2HB LEU 21 1HB LEU 21 0.728 12.107 1.404 149 HG LEU 21 HG LEU 21 -1.565 12.768 -0.151 150 1HD1 LEU 21 1HD1 LEU 21 -1.702 14.885 1.741 151 2HD1 LEU 21 2HD1 LEU 21 -1.917 13.379 2.634 152 3HD1 LEU 21 3HD1 LEU 21 -2.983 13.763 1.284 153 1HD2 LEU 21 1HD2 LEU 21 0.298 13.931 -0.801 154 2HD2 LEU 21 2HD2 LEU 21 0.939 14.018 0.839 155 3HD2 LEU 21 3HD2 LEU 21 -0.325 15.136 0.326 156 H GLN 22 HN GLN 22 -0.502 8.575 -0.745 157 HA GLN 22 HA GLN 22 1.283 7.347 -1.697 158 1HB GLN 22 2HB GLN 22 2.211 10.216 -1.618 159 2HB GLN 22 1HB GLN 22 3.262 8.954 -2.261 160 1HG GLN 22 2HG GLN 22 0.619 8.614 -3.341 161 2HG GLN 22 1HG GLN 22 1.137 10.281 -3.594 162 1HE2 GLN 22 1HE2 GLN 22 1.130 7.435 -5.194 163 2HE2 GLN 22 2HE2 GLN 22 2.587 7.560 -6.058 Start of MODEL 8 1 1H GLY 1 1HT GLY 1 -3.417 -10.909 -0.510 2 2H GLY 1 2HT GLY 1 -3.006 -10.202 0.978 3 3H GLY 1 3HT GLY 1 -2.212 -11.611 0.454 4 1HA GLY 1 2HA GLY 1 -1.421 -8.992 0.055 5 2HA GLY 1 1HA GLY 1 -0.695 -10.445 -0.628 6 H ARG 2 H ARG 2 -1.757 -7.553 -1.585 7 HA ARG 2 HA ARG 2 -2.624 -8.610 -4.248 8 1HB ARG 2 2HB ARG 2 -4.050 -6.935 -2.312 9 2HB ARG 2 1HB ARG 2 -4.002 -6.238 -3.925 10 1HG ARG 2 2HG ARG 2 -4.736 -9.135 -3.525 11 2HG ARG 2 1HG ARG 2 -5.949 -7.863 -3.383 12 1HD ARG 2 2HD ARG 2 -5.933 -7.414 -5.637 13 2HD ARG 2 1HD ARG 2 -4.191 -7.719 -5.783 14 HE ARG 2 HE ARG 2 -5.029 -10.215 -5.273 15 1HH1 ARG 2 1HH1 ARG 2 -7.725 -8.729 -6.160 16 2HH1 ARG 2 2HH1 ARG 2 -7.882 -9.412 -7.744 17 1HH2 ARG 2 1HH2 ARG 2 -4.663 -10.690 -7.809 18 2HH2 ARG 2 2HH2 ARG 2 -6.157 -10.524 -8.671 19 H ASN 3 H ASN 3 -2.347 -5.274 -2.994 20 HA ASN 3 HA ASN 3 -0.078 -4.908 -4.904 21 1HB ASN 3 2HB ASN 3 -1.810 -2.578 -4.436 22 2HB ASN 3 1HB ASN 3 -1.160 -3.205 -5.947 23 1HD2 ASN 3 1HD2 ASN 3 -2.309 -5.182 -6.868 24 2HD2 ASN 3 2HD2 ASN 3 -3.972 -5.351 -6.580 25 H ASP 4 H ASP 4 0.827 -5.292 -2.402 26 HA ASP 4 HA ASP 4 1.058 -2.549 -1.208 27 1HB ASP 4 2HB ASP 4 1.385 -5.348 -0.141 28 2HB ASP 4 1HB ASP 4 1.911 -3.943 0.774 29 HA PRO 5 HA PRO 5 4.990 -3.672 -3.482 30 1HB PRO 5 2HB PRO 5 5.271 -1.202 -4.646 31 2HB PRO 5 1HB PRO 5 4.299 -2.499 -5.352 32 1HG PRO 5 2HG PRO 5 3.392 -0.217 -3.641 33 2HG PRO 5 1HG PRO 5 2.720 -0.787 -5.175 34 1HD PRO 5 2HD PRO 5 1.578 -1.478 -2.890 35 2HD PRO 5 1HD PRO 5 1.751 -2.663 -4.205 36 H CYS 6 H CYS 6 5.758 -0.389 -3.322 37 HA CYS 6 HA CYS 6 7.497 0.603 -2.063 38 1HB CYS 6 2HB CYS 6 6.400 1.392 -0.033 39 2HB CYS 6 1HB CYS 6 5.196 1.207 -1.273 40 HA PRO 7 HA PRO 7 9.558 -2.383 0.534 41 1HB PRO 7 2HB PRO 7 9.981 -1.393 3.024 42 2HB PRO 7 1HB PRO 7 10.738 -0.694 1.581 43 1HG PRO 7 2HG PRO 7 8.654 0.386 3.262 44 2HG PRO 7 1HG PRO 7 9.635 1.191 2.036 45 1HD PRO 7 2HD PRO 7 6.918 0.165 1.836 46 2HD PRO 7 1HD PRO 7 7.828 1.195 0.707 47 H CYS 8 H CYS 8 6.502 -2.354 0.801 48 HA CYS 8 HA CYS 8 6.201 -3.664 3.427 49 1HB CYS 8 2HB CYS 8 4.288 -2.640 1.331 50 2HB CYS 8 1HB CYS 8 3.739 -3.557 2.726 51 H GLY 9 H GLY 9 5.469 -4.288 -0.030 52 1HA GLY 9 2HA GLY 9 5.138 -6.320 -1.171 53 2HA GLY 9 1HA GLY 9 6.362 -6.962 -0.076 54 H SER 10 H SER 10 2.860 -6.332 -0.327 55 HA SER 10 HA SER 10 2.187 -8.847 0.877 56 1HB SER 10 2HB SER 10 1.643 -8.078 3.039 57 2HB SER 10 1HB SER 10 3.211 -7.363 2.709 58 HG SER 10 HG SER 10 2.309 -5.467 2.763 59 H GLY 11 H GLY 11 -0.069 -7.127 2.263 60 1HA GLY 11 2HA GLY 11 -1.579 -6.209 -0.099 61 2HA GLY 11 1HA GLY 11 -2.278 -7.542 0.820 62 H LYS 12 H LYS 12 -3.087 -4.616 0.450 63 HA LYS 12 HA LYS 12 -4.213 -3.042 1.800 64 1HB LYS 12 2HB LYS 12 -3.694 -5.015 4.023 65 2HB LYS 12 1HB LYS 12 -5.012 -3.850 3.912 66 1HG LYS 12 2HG LYS 12 -6.031 -5.030 2.101 67 2HG LYS 12 1HG LYS 12 -4.609 -6.048 1.873 68 1HD LYS 12 2HD LYS 12 -6.064 -6.038 4.506 69 2HD LYS 12 1HD LYS 12 -6.642 -7.033 3.168 70 1HE LYS 12 2HE LYS 12 -4.876 -8.487 3.322 71 2HE LYS 12 1HE LYS 12 -3.726 -7.196 3.724 72 1HZ LYS 12 1HZ LYS 12 -5.853 -7.673 5.649 73 2HZ LYS 12 2HZ LYS 12 -4.216 -7.298 5.910 74 3HZ LYS 12 3HZ LYS 12 -4.676 -8.890 5.538 75 H LYS 13 H LYS 13 -1.675 -4.492 3.775 76 HA LYS 13 HA LYS 13 -0.800 -2.677 5.494 77 1HB LYS 13 2HB LYS 13 0.459 -4.666 5.025 78 2HB LYS 13 1HB LYS 13 0.827 -4.097 3.397 79 1HG LYS 13 2HG LYS 13 2.794 -3.534 4.463 80 2HG LYS 13 1HG LYS 13 1.885 -2.050 4.725 81 1HD LYS 13 2HD LYS 13 1.594 -2.458 6.964 82 2HD LYS 13 1HD LYS 13 1.509 -4.206 6.740 83 1HE LYS 13 2HE LYS 13 3.945 -4.305 6.392 84 2HE LYS 13 1HE LYS 13 4.050 -2.542 6.569 85 1HZ LYS 13 1HZ LYS 13 4.478 -3.621 8.686 86 2HZ LYS 13 2HZ LYS 13 2.995 -4.444 8.598 87 3HZ LYS 13 3HZ LYS 13 3.023 -2.753 8.761 88 H TYR 14 H TYR 14 0.188 -2.388 2.147 89 HA TYR 14 HA TYR 14 1.473 0.082 2.179 90 1HB TYR 14 2HB TYR 14 1.102 -1.588 0.336 91 2HB TYR 14 1HB TYR 14 -0.507 -0.905 0.130 92 HD1 TYR 14 HD1 TYR 14 2.813 -0.729 -1.007 93 HD2 TYR 14 HD2 TYR 14 -0.516 1.792 0.005 94 HE1 TYR 14 HE1 TYR 14 3.769 1.090 -2.387 95 HE2 TYR 14 HE2 TYR 14 0.445 3.609 -1.373 96 HH TYR 14 HH TYR 14 3.651 3.423 -2.702 97 H LYS 15 H LYS 15 -2.040 -0.462 1.658 98 HA LYS 15 HA LYS 15 -2.942 2.155 1.417 99 1HB LYS 15 2HB LYS 15 -4.197 0.019 3.171 100 2HB LYS 15 1HB LYS 15 -5.036 1.311 2.317 101 1HG LYS 15 2HG LYS 15 -3.683 -1.126 1.156 102 2HG LYS 15 1HG LYS 15 -5.352 -0.601 0.954 103 1HD LYS 15 2HD LYS 15 -4.045 1.571 -0.023 104 2HD LYS 15 1HD LYS 15 -2.912 0.293 -0.465 105 1HE LYS 15 2HE LYS 15 -4.270 -0.348 -2.159 106 2HE LYS 15 1HE LYS 15 -5.611 -0.581 -1.021 107 1HZ LYS 15 1HZ LYS 15 -4.749 2.111 -1.898 108 2HZ LYS 15 2HZ LYS 15 -6.210 1.663 -1.154 109 3HZ LYS 15 3HZ LYS 15 -5.903 1.224 -2.765 110 H GLN 16 H GLN 16 -2.314 0.392 4.455 111 HA GLN 16 HA GLN 16 -2.827 2.713 6.149 112 1HB GLN 16 2HB GLN 16 -1.322 0.159 6.793 113 2HB GLN 16 1HB GLN 16 -2.210 1.189 7.914 114 1HG GLN 16 2HG GLN 16 -3.467 -0.364 5.629 115 2HG GLN 16 1HG GLN 16 -3.475 -0.869 7.317 116 1HE2 GLN 16 1HE2 GLN 16 -5.941 -0.408 6.037 117 2HE2 GLN 16 2HE2 GLN 16 -6.647 1.002 6.664 118 H CYS 17 H CYS 17 -0.185 1.629 4.273 119 HA CYS 17 HA CYS 17 1.811 3.106 5.928 120 1HB CYS 17 2HB CYS 17 2.349 0.816 5.345 121 2HB CYS 17 1HB CYS 17 1.967 1.112 3.651 122 H HIS 18 H HIS 18 1.420 2.593 2.417 123 HA HIS 18 HA HIS 18 2.150 5.458 2.004 124 1HB HIS 18 2HB HIS 18 2.445 2.916 0.425 125 2HB HIS 18 1HB HIS 18 2.717 4.495 -0.311 126 HD1 HIS 18 HD1 HIS 18 4.670 1.955 0.885 127 HD2 HIS 18 HD2 HIS 18 4.519 5.984 1.924 128 HE1 HIS 18 HE1 HIS 18 6.912 2.505 1.916 129 H GLY 19 H GLY 19 -0.668 3.828 2.214 130 1HA GLY 19 2HA GLY 19 -1.809 5.055 -0.261 131 2HA GLY 19 1HA GLY 19 -2.557 3.732 0.627 132 H ARG 20 H ARG 20 -1.239 6.076 2.684 133 HA ARG 20 HA ARG 20 -2.492 7.236 4.387 134 1HB ARG 20 2HB ARG 20 -3.140 9.417 3.258 135 2HB ARG 20 1HB ARG 20 -1.498 8.868 2.936 136 1HG ARG 20 2HG ARG 20 -2.486 7.749 0.827 137 2HG ARG 20 1HG ARG 20 -3.899 8.759 1.109 138 1HD ARG 20 2HD ARG 20 -1.832 10.571 1.359 139 2HD ARG 20 1HD ARG 20 -1.253 9.501 0.066 140 HE ARG 20 HE ARG 20 -3.878 10.933 0.017 141 1HH1 ARG 20 1HH1 ARG 20 -2.433 8.333 -1.458 142 2HH1 ARG 20 2HH1 ARG 20 -2.515 8.956 -3.072 143 1HH2 ARG 20 1HH2 ARG 20 -3.513 12.126 -2.079 144 2HH2 ARG 20 2HH2 ARG 20 -3.124 11.104 -3.423 145 H LEU 21 H LEU 21 -4.265 5.790 4.929 146 HA LEU 21 HA LEU 21 -6.680 5.448 3.512 147 1HB LEU 21 2HB LEU 21 -7.582 5.040 5.860 148 2HB LEU 21 1HB LEU 21 -6.120 4.138 5.458 149 HG LEU 21 HG LEU 21 -5.482 6.764 6.536 150 1HD1 LEU 21 1HD1 LEU 21 -6.170 5.867 8.925 151 2HD1 LEU 21 2HD1 LEU 21 -7.408 5.002 8.015 152 3HD1 LEU 21 3HD1 LEU 21 -7.331 6.762 7.947 153 1HD2 LEU 21 1HD2 LEU 21 -4.450 4.933 8.257 154 2HD2 LEU 21 2HD2 LEU 21 -3.705 5.328 6.708 155 3HD2 LEU 21 3HD2 LEU 21 -4.738 3.906 6.852 156 H GLN 22 HN GLN 22 -7.194 7.558 2.561 157 HA GLN 22 HA GLN 22 -8.246 9.679 2.531 158 1HB GLN 22 2HB GLN 22 -9.589 7.819 4.266 159 2HB GLN 22 1HB GLN 22 -9.754 9.440 4.937 160 1HG GLN 22 2HG GLN 22 -10.132 9.420 2.042 161 2HG GLN 22 1HG GLN 22 -11.279 8.362 2.865 162 1HE2 GLN 22 1HE2 GLN 22 -12.243 10.726 1.653 163 2HE2 GLN 22 2HE2 GLN 22 -12.707 11.825 2.861 Start of MODEL 9 1 1H GLY 1 1HT GLY 1 -7.510 -8.430 -4.559 2 2H GLY 1 2HT GLY 1 -5.824 -8.371 -4.767 3 3H GLY 1 3HT GLY 1 -6.714 -6.933 -4.603 4 1HA GLY 1 2HA GLY 1 -6.813 -7.061 -2.379 5 2HA GLY 1 1HA GLY 1 -7.012 -8.812 -2.420 6 H ARG 2 H ARG 2 -4.400 -7.092 -4.067 7 HA ARG 2 HA ARG 2 -2.445 -7.751 -1.952 8 1HB ARG 2 2HB ARG 2 -2.946 -9.350 -4.393 9 2HB ARG 2 1HB ARG 2 -1.256 -9.029 -4.030 10 1HG ARG 2 2HG ARG 2 -2.753 -9.792 -1.643 11 2HG ARG 2 1HG ARG 2 -2.796 -11.044 -2.886 12 1HD ARG 2 2HD ARG 2 -0.252 -10.714 -3.094 13 2HD ARG 2 1HD ARG 2 -0.365 -9.814 -1.569 14 HE ARG 2 HE ARG 2 -1.461 -11.880 -0.604 15 1HH1 ARG 2 1HH1 ARG 2 1.255 -11.940 -2.571 16 2HH1 ARG 2 2HH1 ARG 2 1.270 -13.656 -2.801 17 1HH2 ARG 2 1HH2 ARG 2 -1.809 -14.153 -1.285 18 2HH2 ARG 2 2HH2 ARG 2 -0.467 -14.908 -2.076 19 H ASN 3 H ASN 3 -2.400 -5.262 -2.405 20 HA ASN 3 HA ASN 3 -0.468 -4.824 -4.647 21 1HB ASN 3 2HB ASN 3 -2.143 -2.524 -3.872 22 2HB ASN 3 1HB ASN 3 -1.714 -3.105 -5.478 23 1HD2 ASN 3 1HD2 ASN 3 -3.820 -4.090 -2.708 24 2HD2 ASN 3 2HD2 ASN 3 -5.066 -4.696 -3.689 25 H ASP 4 H ASP 4 0.672 -5.308 -2.239 26 HA ASP 4 HA ASP 4 1.056 -2.634 -0.959 27 1HB ASP 4 2HB ASP 4 1.522 -5.460 -0.071 28 2HB ASP 4 1HB ASP 4 1.972 -4.060 0.894 29 HA PRO 5 HA PRO 5 4.899 -3.670 -3.417 30 1HB PRO 5 2HB PRO 5 5.096 -1.209 -4.614 31 2HB PRO 5 1HB PRO 5 4.173 -2.554 -5.300 32 1HG PRO 5 2HG PRO 5 3.187 -0.247 -3.675 33 2HG PRO 5 1HG PRO 5 2.518 -0.933 -5.165 34 1HD PRO 5 2HD PRO 5 1.460 -1.527 -2.782 35 2HD PRO 5 1HD PRO 5 1.579 -2.750 -4.066 36 H CYS 6 H CYS 6 5.435 -0.299 -3.236 37 HA CYS 6 HA CYS 6 7.134 0.797 -1.983 38 1HB CYS 6 2HB CYS 6 6.027 1.420 0.089 39 2HB CYS 6 1HB CYS 6 4.796 1.125 -1.107 40 HA PRO 7 HA PRO 7 9.546 -2.093 0.418 41 1HB PRO 7 2HB PRO 7 9.994 -1.112 2.907 42 2HB PRO 7 1HB PRO 7 10.625 -0.326 1.447 43 1HG PRO 7 2HG PRO 7 8.533 0.538 3.239 44 2HG PRO 7 1HG PRO 7 9.390 1.450 1.995 45 1HD PRO 7 2HD PRO 7 6.761 0.203 1.880 46 2HD PRO 7 1HD PRO 7 7.534 1.323 0.735 47 H CYS 8 H CYS 8 6.514 -2.334 0.822 48 HA CYS 8 HA CYS 8 6.484 -3.731 3.422 49 1HB CYS 8 2HB CYS 8 4.323 -2.785 1.539 50 2HB CYS 8 1HB CYS 8 3.985 -3.722 2.986 51 H GLY 9 H GLY 9 5.593 -4.247 -0.004 52 1HA GLY 9 2HA GLY 9 5.266 -6.244 -1.208 53 2HA GLY 9 1HA GLY 9 6.558 -6.890 -0.192 54 H SER 10 H SER 10 3.044 -6.333 -0.258 55 HA SER 10 HA SER 10 2.502 -8.887 0.975 56 1HB SER 10 2HB SER 10 1.741 -7.891 3.102 57 2HB SER 10 1HB SER 10 3.446 -7.573 2.829 58 HG SER 10 HG SER 10 1.234 -5.850 2.661 59 H GLY 11 H GLY 11 0.164 -7.322 2.340 60 1HA GLY 11 2HA GLY 11 -1.413 -6.516 -0.030 61 2HA GLY 11 1HA GLY 11 -2.040 -7.833 0.959 62 H LYS 12 H LYS 12 -3.067 -5.018 0.500 63 HA LYS 12 HA LYS 12 -4.227 -3.448 1.820 64 1HB LYS 12 2HB LYS 12 -3.770 -5.797 3.511 65 2HB LYS 12 1HB LYS 12 -4.020 -4.306 4.419 66 1HG LYS 12 2HG LYS 12 -5.832 -5.279 2.193 67 2HG LYS 12 1HG LYS 12 -6.152 -5.513 3.911 68 1HD LYS 12 2HD LYS 12 -5.941 -2.887 2.422 69 2HD LYS 12 1HD LYS 12 -7.356 -3.542 3.248 70 1HE LYS 12 2HE LYS 12 -4.769 -2.605 4.544 71 2HE LYS 12 1HE LYS 12 -6.382 -1.886 4.724 72 1HZ LYS 12 1HZ LYS 12 -5.397 -4.485 5.707 73 2HZ LYS 12 2HZ LYS 12 -7.054 -4.264 5.402 74 3HZ LYS 12 3HZ LYS 12 -6.260 -3.288 6.544 75 H LYS 13 H LYS 13 -1.603 -4.505 3.911 76 HA LYS 13 HA LYS 13 -0.714 -2.566 5.395 77 1HB LYS 13 2HB LYS 13 1.123 -3.496 3.191 78 2HB LYS 13 1HB LYS 13 1.591 -2.969 4.798 79 1HG LYS 13 2HG LYS 13 -0.128 -5.398 4.249 80 2HG LYS 13 1HG LYS 13 1.606 -5.442 4.504 81 1HD LYS 13 2HD LYS 13 1.054 -4.096 6.687 82 2HD LYS 13 1HD LYS 13 -0.568 -4.752 6.460 83 1HE LYS 13 2HE LYS 13 0.212 -6.591 7.558 84 2HE LYS 13 1HE LYS 13 1.082 -6.963 6.056 85 1HZ LYS 13 1HZ LYS 13 2.670 -6.816 7.831 86 2HZ LYS 13 2HZ LYS 13 2.061 -5.307 8.321 87 3HZ LYS 13 3HZ LYS 13 2.866 -5.460 6.833 88 H TYR 14 H TYR 14 0.491 -2.201 2.142 89 HA TYR 14 HA TYR 14 1.305 0.391 2.047 90 1HB TYR 14 2HB TYR 14 1.150 -1.400 0.280 91 2HB TYR 14 1HB TYR 14 -0.506 -0.868 -0.001 92 HD1 TYR 14 HD1 TYR 14 2.755 -0.513 -1.138 93 HD2 TYR 14 HD2 TYR 14 -0.667 1.866 -0.109 94 HE1 TYR 14 HE1 TYR 14 3.626 1.339 -2.526 95 HE2 TYR 14 HE2 TYR 14 0.205 3.719 -1.491 96 HH TYR 14 HH TYR 14 3.185 4.092 -2.412 97 H LYS 15 H LYS 15 -2.099 -0.564 1.407 98 HA LYS 15 HA LYS 15 -3.250 1.945 1.102 99 1HB LYS 15 2HB LYS 15 -4.157 -0.560 2.545 100 2HB LYS 15 1HB LYS 15 -5.236 0.813 2.298 101 1HG LYS 15 2HG LYS 15 -3.739 -0.535 0.041 102 2HG LYS 15 1HG LYS 15 -5.377 -0.985 0.515 103 1HD LYS 15 2HD LYS 15 -6.248 0.782 -0.578 104 2HD LYS 15 1HD LYS 15 -5.147 1.892 0.239 105 1HE LYS 15 2HE LYS 15 -3.850 0.222 -1.823 106 2HE LYS 15 1HE LYS 15 -5.053 1.367 -2.450 107 1HZ LYS 15 1HZ LYS 15 -2.644 1.918 -0.838 108 2HZ LYS 15 2HZ LYS 15 -3.960 2.992 -0.804 109 3HZ LYS 15 3HZ LYS 15 -3.161 2.670 -2.267 110 H GLN 16 H GLN 16 -2.574 0.241 4.161 111 HA GLN 16 HA GLN 16 -3.286 2.577 5.800 112 1HB GLN 16 2HB GLN 16 -1.858 0.010 6.556 113 2HB GLN 16 1HB GLN 16 -2.778 1.070 7.623 114 1HG GLN 16 2HG GLN 16 -4.229 0.001 5.254 115 2HG GLN 16 1HG GLN 16 -3.833 -1.155 6.524 116 1HE2 GLN 16 1HE2 GLN 16 -6.427 0.452 5.641 117 2HE2 GLN 16 2HE2 GLN 16 -7.045 0.981 7.131 118 H CYS 17 H CYS 17 -0.451 1.389 4.205 119 HA CYS 17 HA CYS 17 1.371 2.928 5.989 120 1HB CYS 17 2HB CYS 17 2.099 0.712 5.486 121 2HB CYS 17 1HB CYS 17 1.691 0.886 3.782 122 H HIS 18 H HIS 18 1.121 2.496 2.435 123 HA HIS 18 HA HIS 18 1.899 5.370 2.131 124 1HB HIS 18 2HB HIS 18 2.160 2.888 0.428 125 2HB HIS 18 1HB HIS 18 2.485 4.500 -0.210 126 HD1 HIS 18 HD1 HIS 18 4.256 1.786 1.106 127 HD2 HIS 18 HD2 HIS 18 4.385 5.875 1.889 128 HE1 HIS 18 HE1 HIS 18 6.504 2.239 2.169 129 H GLY 19 H GLY 19 -0.911 3.714 2.267 130 1HA GLY 19 2HA GLY 19 -2.076 4.859 -0.214 131 2HA GLY 19 1HA GLY 19 -2.880 3.718 0.862 132 H ARG 20 H ARG 20 -1.799 5.511 3.152 133 HA ARG 20 HA ARG 20 -4.039 7.497 2.993 134 1HB ARG 20 2HB ARG 20 -3.728 5.495 4.736 135 2HB ARG 20 1HB ARG 20 -2.709 6.685 5.545 136 1HG ARG 20 2HG ARG 20 -4.854 8.236 4.970 137 2HG ARG 20 1HG ARG 20 -5.647 6.674 5.146 138 1HD ARG 20 2HD ARG 20 -3.703 7.009 7.260 139 2HD ARG 20 1HD ARG 20 -4.835 8.376 7.242 140 HE ARG 20 HE ARG 20 -6.676 6.607 7.135 141 1HH1 ARG 20 1HH1 ARG 20 -4.544 4.376 6.962 142 2HH1 ARG 20 2HH1 ARG 20 -4.619 3.748 8.574 143 1HH2 ARG 20 1HH2 ARG 20 -6.342 6.476 9.842 144 2HH2 ARG 20 2HH2 ARG 20 -5.635 4.938 10.205 145 H LEU 21 H LEU 21 -3.243 9.096 5.132 146 HA LEU 21 HA LEU 21 -0.526 10.099 4.440 147 1HB LEU 21 2HB LEU 21 -1.715 12.432 4.485 148 2HB LEU 21 1HB LEU 21 -1.884 11.436 3.038 149 HG LEU 21 HG LEU 21 -4.039 10.569 3.896 150 1HD1 LEU 21 1HD1 LEU 21 -3.372 12.412 6.196 151 2HD1 LEU 21 2HD1 LEU 21 -3.775 10.696 6.257 152 3HD1 LEU 21 3HD1 LEU 21 -5.021 11.882 5.869 153 1HD2 LEU 21 1HD2 LEU 21 -3.516 13.091 2.836 154 2HD2 LEU 21 2HD2 LEU 21 -4.585 13.426 4.200 155 3HD2 LEU 21 3HD2 LEU 21 -5.098 12.318 2.926 156 H GLN 22 HN GLN 22 -1.289 8.672 6.730 157 HA GLN 22 HA GLN 22 -1.170 10.801 8.845 158 1HB GLN 22 2HB GLN 22 -3.173 8.912 8.330 159 2HB GLN 22 1HB GLN 22 -2.266 8.229 9.680 160 1HG GLN 22 2HG GLN 22 -2.499 10.949 10.298 161 2HG GLN 22 1HG GLN 22 -4.080 10.501 9.655 162 1HE2 GLN 22 1HE2 GLN 22 -4.044 7.725 10.523 163 2HE2 GLN 22 2HE2 GLN 22 -4.155 7.719 12.216 Start of MODEL 10 1 1H GLY 1 1HT GLY 1 -7.052 0.538 -6.548 2 2H GLY 1 2HT GLY 1 -6.179 1.983 -6.742 3 3H GLY 1 3HT GLY 1 -7.424 1.887 -5.589 4 1HA GLY 1 2HA GLY 1 -4.984 1.710 -4.812 5 2HA GLY 1 1HA GLY 1 -6.195 0.623 -4.131 6 H ARG 2 H ARG 2 -3.164 0.458 -4.964 7 HA ARG 2 HA ARG 2 -3.258 -1.898 -6.764 8 1HB ARG 2 2HB ARG 2 -0.869 -0.610 -5.425 9 2HB ARG 2 1HB ARG 2 -0.903 -1.521 -6.933 10 1HG ARG 2 2HG ARG 2 -2.319 1.126 -6.513 11 2HG ARG 2 1HG ARG 2 -0.740 0.957 -7.280 12 1HD ARG 2 2HD ARG 2 -2.713 -0.874 -8.431 13 2HD ARG 2 1HD ARG 2 -3.183 0.828 -8.603 14 HE ARG 2 HE ARG 2 -1.399 1.055 -10.124 15 1HH1 ARG 2 1HH1 ARG 2 -1.265 -2.056 -10.041 16 2HH1 ARG 2 2HH1 ARG 2 0.438 -2.274 -9.806 17 1HH2 ARG 2 1HH2 ARG 2 1.004 1.023 -8.889 18 2HH2 ARG 2 2HH2 ARG 2 1.721 -0.532 -9.150 19 H ASN 3 H ASN 3 -0.692 -2.777 -5.294 20 HA ASN 3 HA ASN 3 -2.069 -4.344 -3.158 21 1HB ASN 3 2HB ASN 3 0.548 -4.949 -4.527 22 2HB ASN 3 1HB ASN 3 -0.507 -6.075 -3.670 23 1HD2 ASN 3 1HD2 ASN 3 0.439 -5.993 -6.602 24 2HD2 ASN 3 2HD2 ASN 3 -0.997 -6.103 -7.500 25 H ASP 4 H ASP 4 0.667 -5.198 -2.215 26 HA ASP 4 HA ASP 4 1.250 -2.690 -0.691 27 1HB ASP 4 2HB ASP 4 1.436 -5.606 -0.092 28 2HB ASP 4 1HB ASP 4 2.251 -4.427 0.917 29 HA PRO 5 HA PRO 5 4.895 -3.972 -3.395 30 1HB PRO 5 2HB PRO 5 5.103 -1.567 -4.713 31 2HB PRO 5 1HB PRO 5 4.129 -2.920 -5.303 32 1HG PRO 5 2HG PRO 5 3.251 -0.521 -3.750 33 2HG PRO 5 1HG PRO 5 2.508 -1.260 -5.178 34 1HD PRO 5 2HD PRO 5 1.542 -1.726 -2.734 35 2HD PRO 5 1HD PRO 5 1.579 -3.016 -3.955 36 H CYS 6 H CYS 6 5.540 -0.619 -3.385 37 HA CYS 6 HA CYS 6 7.315 0.475 -2.236 38 1HB CYS 6 2HB CYS 6 6.274 1.241 -0.173 39 2HB CYS 6 1HB CYS 6 5.018 0.945 -1.342 40 HA PRO 7 HA PRO 7 9.684 -2.351 0.280 41 1HB PRO 7 2HB PRO 7 10.186 -1.276 2.721 42 2HB PRO 7 1HB PRO 7 10.822 -0.572 1.222 43 1HG PRO 7 2HG PRO 7 8.779 0.432 2.996 44 2HG PRO 7 1HG PRO 7 9.638 1.259 1.698 45 1HD PRO 7 2HD PRO 7 6.977 0.078 1.678 46 2HD PRO 7 1HD PRO 7 7.758 1.127 0.475 47 H CYS 8 H CYS 8 6.639 -2.452 0.753 48 HA CYS 8 HA CYS 8 6.604 -3.765 3.392 49 1HB CYS 8 2HB CYS 8 4.455 -2.851 1.476 50 2HB CYS 8 1HB CYS 8 4.103 -3.711 2.969 51 H GLY 9 H GLY 9 5.446 -4.414 0.055 52 1HA GLY 9 2HA GLY 9 5.244 -6.445 -1.109 53 2HA GLY 9 1HA GLY 9 6.484 -7.078 -0.028 54 H SER 10 H SER 10 2.974 -6.475 -0.237 55 HA SER 10 HA SER 10 2.320 -9.003 0.947 56 1HB SER 10 2HB SER 10 1.752 -8.227 3.123 57 2HB SER 10 1HB SER 10 3.357 -7.597 2.804 58 HG SER 10 HG SER 10 2.538 -5.686 3.024 59 H GLY 11 H GLY 11 0.064 -7.352 2.381 60 1HA GLY 11 2HA GLY 11 -1.460 -6.309 0.089 61 2HA GLY 11 1HA GLY 11 -2.138 -7.733 0.878 62 H LYS 12 H LYS 12 -2.921 -4.745 0.740 63 HA LYS 12 HA LYS 12 -4.257 -3.432 2.187 64 1HB LYS 12 2HB LYS 12 -3.353 -5.230 4.435 65 2HB LYS 12 1HB LYS 12 -4.831 -4.286 4.333 66 1HG LYS 12 2HG LYS 12 -5.915 -5.915 3.216 67 2HG LYS 12 1HG LYS 12 -4.578 -6.139 2.090 68 1HD LYS 12 2HD LYS 12 -5.174 -8.130 3.616 69 2HD LYS 12 1HD LYS 12 -3.476 -7.669 3.532 70 1HE LYS 12 2HE LYS 12 -3.436 -6.938 5.709 71 2HE LYS 12 1HE LYS 12 -5.091 -6.303 5.630 72 1HZ LYS 12 1HZ LYS 12 -5.840 -8.667 5.467 73 2HZ LYS 12 2HZ LYS 12 -5.163 -8.248 6.969 74 3HZ LYS 12 3HZ LYS 12 -4.256 -9.143 5.846 75 H LYS 13 H LYS 13 -1.181 -4.446 3.579 76 HA LYS 13 HA LYS 13 -0.568 -2.446 5.349 77 1HB LYS 13 2HB LYS 13 1.267 -3.514 3.202 78 2HB LYS 13 1HB LYS 13 1.782 -2.764 4.705 79 1HG LYS 13 2HG LYS 13 0.058 -5.251 4.595 80 2HG LYS 13 1HG LYS 13 1.810 -5.280 4.744 81 1HD LYS 13 2HD LYS 13 1.208 -5.338 6.983 82 2HD LYS 13 1HD LYS 13 1.339 -3.596 6.738 83 1HE LYS 13 2HE LYS 13 -1.262 -4.080 5.956 84 2HE LYS 13 1HE LYS 13 -1.052 -5.219 7.302 85 1HZ LYS 13 1HZ LYS 13 -1.534 -3.284 8.422 86 2HZ LYS 13 2HZ LYS 13 -0.756 -2.291 7.285 87 3HZ LYS 13 3HZ LYS 13 0.160 -3.210 8.381 88 H TYR 14 H TYR 14 0.779 -2.098 2.150 89 HA TYR 14 HA TYR 14 1.456 0.507 1.998 90 1HB TYR 14 2HB TYR 14 1.422 -1.301 0.264 91 2HB TYR 14 1HB TYR 14 -0.247 -0.853 -0.075 92 HD1 TYR 14 HD1 TYR 14 2.991 -0.410 -1.191 93 HD2 TYR 14 HD2 TYR 14 -0.482 1.913 -0.195 94 HE1 TYR 14 HE1 TYR 14 3.832 1.454 -2.587 95 HE2 TYR 14 HE2 TYR 14 0.364 3.774 -1.582 96 HH TYR 14 HH TYR 14 3.040 3.393 -3.738 97 H LYS 15 H LYS 15 -1.929 -0.513 1.278 98 HA LYS 15 HA LYS 15 -3.095 1.981 0.917 99 1HB LYS 15 2HB LYS 15 -3.888 -0.667 2.008 100 2HB LYS 15 1HB LYS 15 -4.969 0.669 2.408 101 1HG LYS 15 2HG LYS 15 -5.640 -0.416 0.293 102 2HG LYS 15 1HG LYS 15 -5.142 1.253 0.026 103 1HD LYS 15 2HD LYS 15 -3.025 -0.829 -0.169 104 2HD LYS 15 1HD LYS 15 -4.209 -0.768 -1.473 105 1HE LYS 15 2HE LYS 15 -3.483 1.926 -0.924 106 2HE LYS 15 1HE LYS 15 -1.977 0.992 -1.027 107 1HZ LYS 15 1HZ LYS 15 -4.054 1.388 -3.048 108 2HZ LYS 15 2HZ LYS 15 -3.297 -0.132 -2.996 109 3HZ LYS 15 3HZ LYS 15 -2.372 1.273 -3.237 110 H GLN 16 H GLN 16 -2.396 0.333 3.991 111 HA GLN 16 HA GLN 16 -3.187 2.662 5.607 112 1HB GLN 16 2HB GLN 16 -1.698 0.164 6.452 113 2HB GLN 16 1HB GLN 16 -2.757 1.173 7.433 114 1HG GLN 16 2HG GLN 16 -3.886 -0.160 4.988 115 2HG GLN 16 1HG GLN 16 -3.640 -1.113 6.448 116 1HE2 GLN 16 1HE2 GLN 16 -5.483 -1.160 7.721 117 2HE2 GLN 16 2HE2 GLN 16 -6.594 0.112 7.886 118 H CYS 17 H CYS 17 -0.264 1.231 4.275 119 HA CYS 17 HA CYS 17 1.533 2.845 5.971 120 1HB CYS 17 2HB CYS 17 2.287 0.657 5.418 121 2HB CYS 17 1HB CYS 17 1.820 0.833 3.733 122 H HIS 18 H HIS 18 1.255 2.502 2.415 123 HA HIS 18 HA HIS 18 2.049 5.374 2.157 124 1HB HIS 18 2HB HIS 18 2.256 2.929 0.396 125 2HB HIS 18 1HB HIS 18 2.627 4.551 -0.189 126 HD1 HIS 18 HD1 HIS 18 4.518 1.882 0.639 127 HD2 HIS 18 HD2 HIS 18 4.358 5.668 2.368 128 HE1 HIS 18 HE1 HIS 18 6.720 2.208 1.841 129 H GLY 19 H GLY 19 -0.769 3.736 2.290 130 1HA GLY 19 2HA GLY 19 -1.972 4.841 -0.173 131 2HA GLY 19 1HA GLY 19 -2.791 3.816 1.007 132 H ARG 20 H ARG 20 -1.369 5.852 3.006 133 HA ARG 20 HA ARG 20 -2.170 7.688 4.265 134 1HB ARG 20 2HB ARG 20 -1.399 8.801 2.212 135 2HB ARG 20 1HB ARG 20 -2.949 8.473 1.436 136 1HG ARG 20 2HG ARG 20 -3.817 10.343 2.330 137 2HG ARG 20 1HG ARG 20 -3.447 9.754 3.951 138 1HD ARG 20 2HD ARG 20 -1.126 10.795 2.411 139 2HD ARG 20 1HD ARG 20 -2.322 11.999 2.933 140 HE ARG 20 HE ARG 20 -2.091 10.919 5.250 141 1HH1 ARG 20 1HH1 ARG 20 -0.212 8.750 4.534 142 2HH1 ARG 20 2HH1 ARG 20 1.330 9.433 4.926 143 1HH2 ARG 20 1HH2 ARG 20 0.154 12.695 5.030 144 2HH2 ARG 20 2HH2 ARG 20 1.539 11.669 5.203 145 H LEU 21 H LEU 21 -4.052 5.353 3.474 146 HA LEU 21 HA LEU 21 -6.373 4.859 3.600 147 1HB LEU 21 2HB LEU 21 -5.534 5.546 5.910 148 2HB LEU 21 1HB LEU 21 -6.233 7.135 5.596 149 HG LEU 21 HG LEU 21 -8.292 5.429 4.904 150 1HD1 LEU 21 1HD1 LEU 21 -7.665 3.416 5.799 151 2HD1 LEU 21 2HD1 LEU 21 -8.261 4.148 7.289 152 3HD1 LEU 21 3HD1 LEU 21 -6.534 4.157 6.932 153 1HD2 LEU 21 1HD2 LEU 21 -7.942 6.449 7.720 154 2HD2 LEU 21 2HD2 LEU 21 -9.408 6.398 6.743 155 3HD2 LEU 21 3HD2 LEU 21 -8.144 7.572 6.375 156 H GLN 22 HN GLN 22 -6.043 6.391 1.373 157 HA GLN 22 HA GLN 22 -7.079 8.002 -0.026 158 1HB GLN 22 2HB GLN 22 -9.059 6.609 1.680 159 2HB GLN 22 1HB GLN 22 -9.653 8.073 0.896 160 1HG GLN 22 2HG GLN 22 -9.446 7.194 -1.220 161 2HG GLN 22 1HG GLN 22 -8.063 6.193 -0.782 162 1HE2 GLN 22 1HE2 GLN 22 -8.525 3.996 -0.589 163 2HE2 GLN 22 2HE2 GLN 22 -10.062 3.347 -0.277 Start of MODEL 11 1 1H GLY 1 1HT GLY 1 -6.497 -7.889 -3.364 2 2H GLY 1 2HT GLY 1 -7.454 -8.180 -1.991 3 3H GLY 1 3HT GLY 1 -6.077 -7.193 -1.876 4 1HA GLY 1 2HA GLY 1 -8.437 -6.547 -3.552 5 2HA GLY 1 1HA GLY 1 -8.196 -5.935 -1.917 6 H ARG 2 H ARG 2 -5.753 -5.096 -1.671 7 HA ARG 2 HA ARG 2 -5.364 -3.157 -3.917 8 1HB ARG 2 2HB ARG 2 -4.385 -3.101 -1.042 9 2HB ARG 2 1HB ARG 2 -4.354 -1.761 -2.189 10 1HG ARG 2 2HG ARG 2 -6.968 -3.102 -1.574 11 2HG ARG 2 1HG ARG 2 -6.309 -1.934 -0.430 12 1HD ARG 2 2HD ARG 2 -6.921 -0.202 -1.759 13 2HD ARG 2 1HD ARG 2 -6.126 -0.941 -3.166 14 HE ARG 2 HE ARG 2 -8.475 -2.442 -2.592 15 1HH1 ARG 2 1HH1 ARG 2 -7.721 -1.247 -5.277 16 2HH1 ARG 2 2HH1 ARG 2 -9.028 -0.140 -5.537 17 1HH2 ARG 2 1HH2 ARG 2 -10.071 -0.187 -2.229 18 2HH2 ARG 2 2HH2 ARG 2 -10.360 0.459 -3.811 19 H ASN 3 H ASN 3 -2.730 -2.412 -3.237 20 HA ASN 3 HA ASN 3 -1.150 -4.929 -3.641 21 1HB ASN 3 2HB ASN 3 -0.260 -2.426 -4.976 22 2HB ASN 3 1HB ASN 3 -0.201 -4.085 -5.563 23 1HD2 ASN 3 1HD2 ASN 3 -1.720 -4.603 -7.152 24 2HD2 ASN 3 2HD2 ASN 3 -3.130 -3.714 -7.473 25 H ASP 4 H ASP 4 0.653 -5.047 -2.295 26 HA ASP 4 HA ASP 4 1.294 -2.533 -0.813 27 1HB ASP 4 2HB ASP 4 1.472 -5.428 -0.121 28 2HB ASP 4 1HB ASP 4 2.159 -4.171 0.895 29 HA PRO 5 HA PRO 5 4.990 -3.806 -3.428 30 1HB PRO 5 2HB PRO 5 5.249 -1.380 -4.688 31 2HB PRO 5 1HB PRO 5 4.237 -2.686 -5.322 32 1HG PRO 5 2HG PRO 5 3.418 -0.336 -3.656 33 2HG PRO 5 1HG PRO 5 2.681 -0.953 -5.143 34 1HD PRO 5 2HD PRO 5 1.626 -1.554 -2.784 35 2HD PRO 5 1HD PRO 5 1.722 -2.782 -4.065 36 H CYS 6 H CYS 6 5.684 -0.477 -3.351 37 HA CYS 6 HA CYS 6 7.426 0.589 -2.126 38 1HB CYS 6 2HB CYS 6 6.279 1.404 -0.138 39 2HB CYS 6 1HB CYS 6 5.078 1.114 -1.367 40 HA PRO 7 HA PRO 7 9.574 -2.246 0.575 41 1HB PRO 7 2HB PRO 7 9.926 -1.163 3.037 42 2HB PRO 7 1HB PRO 7 10.681 -0.485 1.581 43 1HG PRO 7 2HG PRO 7 8.537 0.574 3.200 44 2HG PRO 7 1HG PRO 7 9.505 1.375 1.963 45 1HD PRO 7 2HD PRO 7 6.830 0.252 1.764 46 2HD PRO 7 1HD PRO 7 7.715 1.270 0.608 47 H CYS 8 H CYS 8 6.516 -2.340 0.809 48 HA CYS 8 HA CYS 8 6.271 -3.577 3.478 49 1HB CYS 8 2HB CYS 8 4.276 -2.671 1.400 50 2HB CYS 8 1HB CYS 8 3.803 -3.534 2.857 51 H GLY 9 H GLY 9 5.366 -4.291 0.079 52 1HA GLY 9 2HA GLY 9 5.173 -6.352 -1.039 53 2HA GLY 9 1HA GLY 9 6.318 -6.987 0.141 54 H SER 10 H SER 10 2.867 -6.381 -0.418 55 HA SER 10 HA SER 10 2.082 -8.776 0.949 56 1HB SER 10 2HB SER 10 1.158 -7.629 2.921 57 2HB SER 10 1HB SER 10 2.892 -7.369 2.800 58 HG SER 10 HG SER 10 2.513 -5.330 2.603 59 H GLY 11 H GLY 11 -0.329 -6.987 1.943 60 1HA GLY 11 2HA GLY 11 -1.595 -6.465 -0.697 61 2HA GLY 11 1HA GLY 11 -2.403 -7.555 0.423 62 H LYS 12 H LYS 12 -1.983 -6.162 2.859 63 HA LYS 12 HA LYS 12 -3.760 -3.807 2.404 64 1HB LYS 12 2HB LYS 12 -3.120 -5.291 4.956 65 2HB LYS 12 1HB LYS 12 -4.498 -4.235 4.653 66 1HG LYS 12 2HG LYS 12 -5.404 -5.792 3.022 67 2HG LYS 12 1HG LYS 12 -3.968 -6.809 3.144 68 1HD LYS 12 2HD LYS 12 -6.058 -6.309 5.274 69 2HD LYS 12 1HD LYS 12 -5.652 -7.843 4.501 70 1HE LYS 12 2HE LYS 12 -3.338 -7.657 5.488 71 2HE LYS 12 1HE LYS 12 -3.903 -6.241 6.399 72 1HZ LYS 12 1HZ LYS 12 -5.630 -7.536 7.386 73 2HZ LYS 12 2HZ LYS 12 -4.170 -8.372 7.618 74 3HZ LYS 12 3HZ LYS 12 -5.262 -8.881 6.421 75 H LYS 13 H LYS 13 -0.766 -4.753 3.870 76 HA LYS 13 HA LYS 13 0.099 -2.825 5.534 77 1HB LYS 13 2HB LYS 13 1.570 -3.722 3.048 78 2HB LYS 13 1HB LYS 13 2.329 -3.044 4.485 79 1HG LYS 13 2HG LYS 13 0.718 -5.605 4.378 80 2HG LYS 13 1HG LYS 13 2.471 -5.493 4.453 81 1HD LYS 13 2HD LYS 13 2.445 -5.148 6.684 82 2HD LYS 13 1HD LYS 13 1.201 -3.907 6.544 83 1HE LYS 13 2HE LYS 13 -0.527 -5.700 6.345 84 2HE LYS 13 1HE LYS 13 0.743 -6.911 6.608 85 1HZ LYS 13 1HZ LYS 13 1.157 -6.152 8.732 86 2HZ LYS 13 2HZ LYS 13 -0.529 -5.975 8.640 87 3HZ LYS 13 3HZ LYS 13 0.483 -4.624 8.445 88 H TYR 14 H TYR 14 1.014 -2.276 2.236 89 HA TYR 14 HA TYR 14 1.598 0.353 2.122 90 1HB TYR 14 2HB TYR 14 1.424 -1.451 0.371 91 2HB TYR 14 1HB TYR 14 -0.268 -1.000 0.191 92 HD1 TYR 14 HD1 TYR 14 -0.575 1.709 0.045 93 HD2 TYR 14 HD2 TYR 14 2.917 -0.504 -1.098 94 HE1 TYR 14 HE1 TYR 14 0.141 3.585 -1.394 95 HE2 TYR 14 HE2 TYR 14 3.641 1.367 -2.533 96 HH TYR 14 HH TYR 14 2.805 4.277 -2.331 97 H LYS 15 H LYS 15 -1.786 -0.787 1.674 98 HA LYS 15 HA LYS 15 -3.092 1.642 1.499 99 1HB LYS 15 2HB LYS 15 -3.688 -1.054 2.079 100 2HB LYS 15 1HB LYS 15 -4.435 -0.119 3.376 101 1HG LYS 15 2HG LYS 15 -4.799 1.066 0.712 102 2HG LYS 15 1HG LYS 15 -5.543 -0.523 0.888 103 1HD LYS 15 2HD LYS 15 -5.985 1.157 3.236 104 2HD LYS 15 1HD LYS 15 -6.620 1.894 1.764 105 1HE LYS 15 2HE LYS 15 -7.612 -0.497 1.304 106 2HE LYS 15 1HE LYS 15 -7.398 -0.712 3.052 107 1HZ LYS 15 1HZ LYS 15 -8.507 1.484 3.334 108 2HZ LYS 15 2HZ LYS 15 -9.526 0.273 2.712 109 3HZ LYS 15 3HZ LYS 15 -8.886 1.463 1.682 110 H GLN 16 H GLN 16 -2.101 -0.030 4.488 111 HA GLN 16 HA GLN 16 -2.894 2.176 6.239 112 1HB GLN 16 2HB GLN 16 -1.062 -0.168 6.815 113 2HB GLN 16 1HB GLN 16 -2.084 0.701 7.955 114 1HG GLN 16 2HG GLN 16 -3.624 -0.402 5.730 115 2HG GLN 16 1HG GLN 16 -2.754 -1.648 6.624 116 1HE2 GLN 16 1HE2 GLN 16 -5.732 -0.448 6.574 117 2HE2 GLN 16 2HE2 GLN 16 -6.108 -0.405 8.229 118 H CYS 17 H CYS 17 -0.066 1.264 4.435 119 HA CYS 17 HA CYS 17 1.713 3.023 6.047 120 1HB CYS 17 2HB CYS 17 2.614 0.885 5.525 121 2HB CYS 17 1HB CYS 17 2.033 0.961 3.864 122 H HIS 18 H HIS 18 1.286 2.489 2.539 123 HA HIS 18 HA HIS 18 1.785 5.403 2.110 124 1HB HIS 18 2HB HIS 18 2.124 2.895 0.461 125 2HB HIS 18 1HB HIS 18 2.341 4.510 -0.217 126 HD1 HIS 18 HD1 HIS 18 4.388 1.962 0.842 127 HD2 HIS 18 HD2 HIS 18 4.160 5.955 2.017 128 HE1 HIS 18 HE1 HIS 18 6.626 2.528 1.872 129 H GLY 19 H GLY 19 -0.871 3.575 2.502 130 1HA GLY 19 2HA GLY 19 -2.301 4.327 0.038 131 2HA GLY 19 1HA GLY 19 -2.974 3.424 1.389 132 H ARG 20 H ARG 20 -1.295 6.235 2.364 133 HA ARG 20 HA ARG 20 -3.443 7.457 3.674 134 1HB ARG 20 2HB ARG 20 -2.022 9.490 3.564 135 2HB ARG 20 1HB ARG 20 -1.052 8.055 3.901 136 1HG ARG 20 2HG ARG 20 -1.211 8.252 1.083 137 2HG ARG 20 1HG ARG 20 -0.861 9.878 1.672 138 1HD ARG 20 2HD ARG 20 0.714 7.928 3.134 139 2HD ARG 20 1HD ARG 20 0.991 7.778 1.387 140 HE ARG 20 HE ARG 20 1.187 10.396 1.520 141 1HH1 ARG 20 1HH1 ARG 20 3.743 8.961 1.975 142 2HH1 ARG 20 2HH1 ARG 20 4.270 9.598 3.497 143 1HH2 ARG 20 1HH2 ARG 20 1.153 10.869 4.341 144 2HH2 ARG 20 2HH2 ARG 20 2.803 10.681 4.836 145 H LEU 21 H LEU 21 -4.996 9.029 3.055 146 HA LEU 21 HA LEU 21 -5.155 9.677 0.134 147 1HB LEU 21 2HB LEU 21 -6.631 7.740 1.280 148 2HB LEU 21 1HB LEU 21 -7.644 9.124 1.690 149 HG LEU 21 HG LEU 21 -8.453 8.366 -0.418 150 1HD1 LEU 21 1HD1 LEU 21 -7.986 10.229 -1.899 151 2HD1 LEU 21 2HD1 LEU 21 -6.472 10.568 -1.061 152 3HD1 LEU 21 3HD1 LEU 21 -8.011 10.833 -0.241 153 1HD2 LEU 21 1HD2 LEU 21 -6.264 7.022 -0.805 154 2HD2 LEU 21 2HD2 LEU 21 -5.678 8.484 -1.598 155 3HD2 LEU 21 3HD2 LEU 21 -7.104 7.653 -2.221 156 H GLN 22 HN GLN 22 -4.579 11.872 0.479 157 HA GLN 22 HA GLN 22 -4.866 14.112 1.190 158 1HB GLN 22 2HB GLN 22 -6.838 13.743 -0.214 159 2HB GLN 22 1HB GLN 22 -7.701 13.022 1.145 160 1HG GLN 22 2HG GLN 22 -7.595 15.148 2.370 161 2HG GLN 22 1HG GLN 22 -6.683 15.878 1.048 162 1HE2 GLN 22 1HE2 GLN 22 -8.364 17.443 0.543 163 2HE2 GLN 22 2HE2 GLN 22 -9.841 16.975 -0.151 Start of MODEL 12 1 1H GLY 1 1HT GLY 1 -1.718 -11.576 -0.788 2 2H GLY 1 2HT GLY 1 -1.665 -11.123 0.849 3 3H GLY 1 3HT GLY 1 -0.310 -11.842 0.120 4 1HA GLY 1 2HA GLY 1 -0.949 -9.119 0.299 5 2HA GLY 1 1HA GLY 1 0.470 -9.863 -0.442 6 H ARG 2 H ARG 2 -2.557 -8.323 -1.054 7 HA ARG 2 HA ARG 2 -2.898 -9.175 -3.801 8 1HB ARG 2 2HB ARG 2 -3.942 -7.021 -1.987 9 2HB ARG 2 1HB ARG 2 -4.306 -6.945 -3.713 10 1HG ARG 2 2HG ARG 2 -5.505 -8.960 -3.685 11 2HG ARG 2 1HG ARG 2 -4.736 -9.508 -2.194 12 1HD ARG 2 2HD ARG 2 -6.212 -8.369 -0.868 13 2HD ARG 2 1HD ARG 2 -6.273 -6.982 -1.972 14 HE ARG 2 HE ARG 2 -8.053 -9.274 -2.053 15 1HH1 ARG 2 1HH2 ARG 2 -7.469 -6.245 -3.289 16 2HH1 ARG 2 2HH2 ARG 2 -8.130 -6.548 -4.861 17 1HH2 ARG 2 1HH1 ARG 2 -8.458 -9.961 -4.357 18 2HH2 ARG 2 2HH1 ARG 2 -8.687 -8.649 -5.466 19 H ASN 3 H ASN 3 -2.059 -5.882 -2.610 20 HA ASN 3 HA ASN 3 0.111 -5.734 -4.625 21 1HB ASN 3 2HB ASN 3 -1.756 -3.454 -4.747 22 2HB ASN 3 1HB ASN 3 -0.934 -4.303 -6.054 23 1HD2 ASN 3 1HD2 ASN 3 -3.982 -3.865 -4.589 24 2HD2 ASN 3 2HD2 ASN 3 -4.777 -5.188 -5.294 25 H ASP 4 H ASP 4 0.953 -5.616 -2.187 26 HA ASP 4 HA ASP 4 0.937 -2.735 -1.356 27 1HB ASP 4 2HB ASP 4 1.416 -5.332 0.103 28 2HB ASP 4 1HB ASP 4 1.790 -3.769 0.818 29 HA PRO 5 HA PRO 5 4.966 -3.818 -3.434 30 1HB PRO 5 2HB PRO 5 5.122 -1.383 -4.710 31 2HB PRO 5 1HB PRO 5 4.264 -2.781 -5.376 32 1HG PRO 5 2HG PRO 5 3.147 -0.503 -3.778 33 2HG PRO 5 1HG PRO 5 2.566 -1.160 -5.316 34 1HD PRO 5 2HD PRO 5 1.377 -1.881 -3.082 35 2HD PRO 5 1HD PRO 5 1.753 -3.113 -4.310 36 H CYS 6 H CYS 6 5.436 -0.450 -3.384 37 HA CYS 6 HA CYS 6 7.084 0.731 -2.174 38 1HB CYS 6 2HB CYS 6 5.954 1.440 -0.161 39 2HB CYS 6 1HB CYS 6 4.730 1.054 -1.342 40 HA PRO 7 HA PRO 7 9.531 -1.983 0.380 41 1HB PRO 7 2HB PRO 7 9.965 -0.857 2.807 42 2HB PRO 7 1HB PRO 7 10.580 -0.142 1.305 43 1HG PRO 7 2HG PRO 7 8.480 0.789 3.054 44 2HG PRO 7 1HG PRO 7 9.307 1.639 1.750 45 1HD PRO 7 2HD PRO 7 6.709 0.318 1.737 46 2HD PRO 7 1HD PRO 7 7.434 1.405 0.529 47 H CYS 8 H CYS 8 6.508 -2.257 0.789 48 HA CYS 8 HA CYS 8 6.504 -3.522 3.463 49 1HB CYS 8 2HB CYS 8 4.310 -2.680 1.566 50 2HB CYS 8 1HB CYS 8 4.007 -3.517 3.082 51 H GLY 9 H GLY 9 5.484 -4.201 0.091 52 1HA GLY 9 2HA GLY 9 5.225 -6.248 -1.038 53 2HA GLY 9 1HA GLY 9 6.477 -6.865 0.039 54 H SER 10 H SER 10 2.964 -6.259 -0.136 55 HA SER 10 HA SER 10 2.396 -8.771 1.183 56 1HB SER 10 2HB SER 10 1.562 -7.699 3.239 57 2HB SER 10 1HB SER 10 3.275 -7.390 3.008 58 HG SER 10 HG SER 10 2.729 -5.371 3.121 59 H GLY 11 H GLY 11 0.049 -6.945 2.398 60 1HA GLY 11 2HA GLY 11 -1.479 -6.341 -0.043 61 2HA GLY 11 1HA GLY 11 -2.116 -7.655 0.948 62 H LYS 12 H LYS 12 -3.092 -4.792 0.384 63 HA LYS 12 HA LYS 12 -4.324 -3.209 1.637 64 1HB LYS 12 2HB LYS 12 -3.709 -5.012 3.980 65 2HB LYS 12 1HB LYS 12 -5.086 -3.928 3.796 66 1HG LYS 12 2HG LYS 12 -4.529 -6.300 1.996 67 2HG LYS 12 1HG LYS 12 -5.673 -6.312 3.340 68 1HD LYS 12 2HD LYS 12 -7.125 -5.725 1.650 69 2HD LYS 12 1HD LYS 12 -6.560 -4.113 2.096 70 1HE LYS 12 2HE LYS 12 -5.308 -3.874 0.174 71 2HE LYS 12 1HE LYS 12 -4.928 -5.605 0.085 72 1HZ LYS 12 1HZ LYS 12 -6.511 -5.202 -1.599 73 2HZ LYS 12 2HZ LYS 12 -7.493 -4.273 -0.573 74 3HZ LYS 12 3HZ LYS 12 -7.366 -5.950 -0.341 75 H LYS 13 H LYS 13 -1.797 -4.414 3.765 76 HA LYS 13 HA LYS 13 -0.968 -2.483 5.347 77 1HB LYS 13 2HB LYS 13 0.440 -4.348 5.091 78 2HB LYS 13 1HB LYS 13 0.613 -4.068 3.358 79 1HG LYS 13 2HG LYS 13 2.671 -3.399 4.419 80 2HG LYS 13 1HG LYS 13 1.840 -1.938 3.901 81 1HD LYS 13 2HD LYS 13 2.152 -1.239 6.039 82 2HD LYS 13 1HD LYS 13 0.798 -2.303 6.415 83 1HE LYS 13 2HE LYS 13 2.810 -4.119 6.455 84 2HE LYS 13 1HE LYS 13 3.691 -2.671 6.982 85 1HZ LYS 13 1HZ LYS 13 2.474 -3.953 8.779 86 2HZ LYS 13 2HZ LYS 13 1.034 -3.387 8.077 87 3HZ LYS 13 3HZ LYS 13 2.168 -2.286 8.705 88 H TYR 14 H TYR 14 0.010 -2.321 1.987 89 HA TYR 14 HA TYR 14 1.227 0.160 1.877 90 1HB TYR 14 2HB TYR 14 0.740 -1.578 0.082 91 2HB TYR 14 1HB TYR 14 -0.840 -0.813 -0.089 92 HD1 TYR 14 HD1 TYR 14 -0.684 1.894 -0.170 93 HD2 TYR 14 HD2 TYR 14 2.429 -0.817 -1.361 94 HE1 TYR 14 HE1 TYR 14 0.343 3.679 -1.542 95 HE2 TYR 14 HE2 TYR 14 3.455 0.973 -2.734 96 HH TYR 14 HH TYR 14 2.042 4.243 -2.853 97 H LYS 15 H LYS 15 -2.289 -0.336 1.284 98 HA LYS 15 HA LYS 15 -3.159 2.290 1.131 99 1HB LYS 15 2HB LYS 15 -4.291 -0.179 2.458 100 2HB LYS 15 1HB LYS 15 -5.205 1.329 2.434 101 1HG LYS 15 2HG LYS 15 -4.092 -0.032 -0.035 102 2HG LYS 15 1HG LYS 15 -5.760 -0.182 0.516 103 1HD LYS 15 2HD LYS 15 -5.941 2.331 0.401 104 2HD LYS 15 1HD LYS 15 -4.347 2.352 -0.356 105 1HE LYS 15 2HE LYS 15 -5.807 0.406 -1.782 106 2HE LYS 15 1HE LYS 15 -6.913 1.779 -1.577 107 1HZ LYS 15 1HZ LYS 15 -5.123 1.786 -3.477 108 2HZ LYS 15 2HZ LYS 15 -4.104 2.322 -2.227 109 3HZ LYS 15 3HZ LYS 15 -5.496 3.211 -2.632 110 H GLN 16 H GLN 16 -2.569 0.427 4.107 111 HA GLN 16 HA GLN 16 -3.052 2.733 5.850 112 1HB GLN 16 2HB GLN 16 -1.728 0.083 6.481 113 2HB GLN 16 1HB GLN 16 -2.614 1.131 7.586 114 1HG GLN 16 2HG GLN 16 -4.215 0.342 5.257 115 2HG GLN 16 1HG GLN 16 -3.680 -1.034 6.217 116 1HE2 GLN 16 1HE2 GLN 16 -5.788 -1.432 7.159 117 2HE2 GLN 16 2HE2 GLN 16 -6.487 -0.364 8.277 118 H CYS 17 H CYS 17 -0.370 1.453 4.098 119 HA CYS 17 HA CYS 17 1.600 2.849 5.850 120 1HB CYS 17 2HB CYS 17 2.017 0.508 5.267 121 2HB CYS 17 1HB CYS 17 1.856 0.883 3.552 122 H HIS 18 H HIS 18 1.204 2.398 2.315 123 HA HIS 18 HA HIS 18 2.223 5.179 1.937 124 1HB HIS 18 2HB HIS 18 2.221 2.629 0.340 125 2HB HIS 18 1HB HIS 18 2.525 4.177 -0.445 126 HD1 HIS 18 HD1 HIS 18 5.025 3.327 -0.845 127 HD2 HIS 18 HD2 HIS 18 3.946 3.888 3.135 128 HE1 HIS 18 HE1 HIS 18 7.181 3.360 0.481 129 H GLY 19 H GLY 19 -0.717 3.836 2.270 130 1HA GLY 19 2HA GLY 19 -1.988 4.841 -0.179 131 2HA GLY 19 1HA GLY 19 -2.820 4.140 1.213 132 H ARG 20 H ARG 20 -2.661 5.540 3.258 133 HA ARG 20 HA ARG 20 -2.135 8.339 3.195 134 1HB ARG 20 2HB ARG 20 -3.961 8.188 1.447 135 2HB ARG 20 1HB ARG 20 -5.046 7.630 2.718 136 1HG ARG 20 2HG ARG 20 -5.095 9.689 3.776 137 2HG ARG 20 1HG ARG 20 -3.493 10.141 3.195 138 1HD ARG 20 2HD ARG 20 -5.263 9.779 0.939 139 2HD ARG 20 1HD ARG 20 -5.968 10.933 2.090 140 HE ARG 20 HE ARG 20 -3.089 11.256 1.462 141 1HH1 ARG 20 1HH1 ARG 20 -5.309 11.894 -0.691 142 2HH1 ARG 20 2HH1 ARG 20 -5.379 13.615 -0.514 143 1HH2 ARG 20 1HH2 ARG 20 -3.620 13.642 2.475 144 2HH2 ARG 20 2HH2 ARG 20 -4.420 14.606 1.277 145 H LEU 21 H LEU 21 -2.852 9.380 5.195 146 HA LEU 21 HA LEU 21 -4.226 7.591 7.156 147 1HB LEU 21 2HB LEU 21 -1.563 7.717 7.110 148 2HB LEU 21 1HB LEU 21 -1.852 9.208 8.009 149 HG LEU 21 HG LEU 21 -3.160 7.993 9.676 150 1HD1 LEU 21 1HD1 LEU 21 -4.239 6.162 8.890 151 2HD1 LEU 21 2HD1 LEU 21 -2.731 5.306 9.214 152 3HD1 LEU 21 3HD1 LEU 21 -3.065 5.920 7.595 153 1HD2 LEU 21 1HD2 LEU 21 -0.441 7.864 9.378 154 2HD2 LEU 21 2HD2 LEU 21 -0.852 6.152 9.479 155 3HD2 LEU 21 3HD2 LEU 21 -1.310 7.248 10.785 156 H GLN 22 HN GLN 22 -5.508 9.677 5.904 157 HA GLN 22 HA GLN 22 -6.349 11.338 8.094 158 1HB GLN 22 2HB GLN 22 -4.013 12.196 7.552 159 2HB GLN 22 1HB GLN 22 -4.656 12.723 5.997 160 1HG GLN 22 2HG GLN 22 -5.332 14.620 6.998 161 2HG GLN 22 1HG GLN 22 -6.492 13.655 7.913 162 1HE2 GLN 22 1HE2 GLN 22 -5.866 15.559 9.528 163 2HE2 GLN 22 2HE2 GLN 22 -4.586 15.218 10.589 Start of MODEL 13 1 1H GLY 1 1HT GLY 1 -7.652 1.521 -3.027 2 2H GLY 1 2HT GLY 1 -7.445 0.784 -4.543 3 3H GLY 1 3HT GLY 1 -6.106 1.421 -3.714 4 1HA GLY 1 2HA GLY 1 -6.428 -0.218 -1.940 5 2HA GLY 1 1HA GLY 1 -7.745 -0.911 -2.885 6 H ARG 2 H ARG 2 -4.260 -0.230 -2.960 7 HA ARG 2 HA ARG 2 -3.948 -2.198 -5.187 8 1HB ARG 2 2HB ARG 2 -1.853 -0.393 -3.960 9 2HB ARG 2 1HB ARG 2 -1.872 -1.092 -5.580 10 1HG ARG 2 2HG ARG 2 -4.042 0.260 -5.937 11 2HG ARG 2 1HG ARG 2 -3.568 1.154 -4.491 12 1HD ARG 2 2HD ARG 2 -1.518 1.894 -5.511 13 2HD ARG 2 1HD ARG 2 -1.740 0.794 -6.887 14 HE ARG 2 HE ARG 2 -3.637 3.040 -6.305 15 1HH1 ARG 2 1HH1 ARG 2 -4.064 0.726 -8.352 16 2HH1 ARG 2 2HH1 ARG 2 -3.686 1.557 -9.824 17 1HH2 ARG 2 1HH2 ARG 2 -2.184 4.246 -8.231 18 2HH2 ARG 2 2HH2 ARG 2 -2.626 3.551 -9.756 19 H ASN 3 H ASN 3 -1.533 -3.262 -4.813 20 HA ASN 3 HA ASN 3 -1.849 -4.959 -2.448 21 1HB ASN 3 2HB ASN 3 0.440 -4.927 -4.401 22 2HB ASN 3 1HB ASN 3 -0.211 -6.307 -3.514 23 1HD2 ASN 3 1HD2 ASN 3 -0.558 -4.373 -6.404 24 2HD2 ASN 3 2HD2 ASN 3 -1.867 -5.232 -7.062 25 H ASP 4 H ASP 4 0.855 -5.450 -1.802 26 HA ASP 4 HA ASP 4 1.525 -2.817 -0.560 27 1HB ASP 4 2HB ASP 4 1.424 -5.572 0.373 28 2HB ASP 4 1HB ASP 4 2.895 -4.739 0.845 29 HA PRO 5 HA PRO 5 4.910 -4.033 -3.501 30 1HB PRO 5 2HB PRO 5 4.864 -1.657 -4.890 31 2HB PRO 5 1HB PRO 5 3.893 -3.062 -5.353 32 1HG PRO 5 2HG PRO 5 3.074 -0.665 -3.761 33 2HG PRO 5 1HG PRO 5 2.223 -1.465 -5.092 34 1HD PRO 5 2HD PRO 5 1.538 -1.916 -2.546 35 2HD PRO 5 1HD PRO 5 1.491 -3.226 -3.746 36 H CYS 6 H CYS 6 5.463 -0.692 -3.633 37 HA CYS 6 HA CYS 6 7.262 0.476 -2.562 38 1HB CYS 6 2HB CYS 6 6.168 1.409 -0.586 39 2HB CYS 6 1HB CYS 6 4.947 1.043 -1.773 40 HA PRO 7 HA PRO 7 9.506 -2.162 0.292 41 1HB PRO 7 2HB PRO 7 9.900 -0.933 2.674 42 2HB PRO 7 1HB PRO 7 10.595 -0.317 1.162 43 1HG PRO 7 2HG PRO 7 8.471 0.777 2.785 44 2HG PRO 7 1HG PRO 7 9.382 1.533 1.477 45 1HD PRO 7 2HD PRO 7 6.735 0.324 1.421 46 2HD PRO 7 1HD PRO 7 7.551 1.319 0.196 47 H CYS 8 H CYS 8 6.442 -2.266 0.629 48 HA CYS 8 HA CYS 8 6.259 -3.326 3.382 49 1HB CYS 8 2HB CYS 8 4.277 -2.581 1.233 50 2HB CYS 8 1HB CYS 8 3.779 -3.393 2.713 51 H GLY 9 H GLY 9 5.631 -4.320 0.017 52 1HA GLY 9 2HA GLY 9 5.339 -6.451 -0.928 53 2HA GLY 9 1HA GLY 9 6.568 -6.957 0.230 54 H SER 10 H SER 10 3.033 -6.483 -0.111 55 HA SER 10 HA SER 10 2.493 -8.907 1.339 56 1HB SER 10 2HB SER 10 1.901 -8.007 3.401 57 2HB SER 10 1HB SER 10 3.313 -7.054 2.982 58 HG SER 10 HG SER 10 1.425 -5.844 3.701 59 H GLY 11 H GLY 11 0.025 -7.207 2.409 60 1HA GLY 11 2HA GLY 11 -1.511 -7.453 -0.135 61 2HA GLY 11 1HA GLY 11 -2.197 -7.748 1.457 62 H LYS 12 H LYS 12 -3.024 -5.998 2.624 63 HA LYS 12 HA LYS 12 -3.398 -3.506 1.094 64 1HB LYS 12 2HB LYS 12 -4.663 -4.945 3.385 65 2HB LYS 12 1HB LYS 12 -4.937 -3.209 3.244 66 1HG LYS 12 2HG LYS 12 -6.362 -3.490 1.521 67 2HG LYS 12 1HG LYS 12 -5.222 -4.535 0.670 68 1HD LYS 12 2HD LYS 12 -7.086 -5.392 2.906 69 2HD LYS 12 1HD LYS 12 -7.285 -5.768 1.195 70 1HE LYS 12 2HE LYS 12 -4.683 -6.607 1.720 71 2HE LYS 12 1HE LYS 12 -5.578 -7.077 3.179 72 1HZ LYS 12 1HZ LYS 12 -5.688 -8.687 1.248 73 2HZ LYS 12 2HZ LYS 12 -6.643 -7.530 0.451 74 3HZ LYS 12 3HZ LYS 12 -7.176 -8.216 1.910 75 H LYS 13 H LYS 13 -1.381 -4.574 3.629 76 HA LYS 13 HA LYS 13 -1.136 -2.532 5.442 77 1HB LYS 13 2HB LYS 13 0.301 -4.459 5.496 78 2HB LYS 13 1HB LYS 13 0.999 -4.040 3.934 79 1HG LYS 13 2HG LYS 13 2.646 -3.120 5.216 80 2HG LYS 13 1HG LYS 13 1.529 -1.764 5.322 81 1HD LYS 13 2HD LYS 13 1.331 -2.063 7.539 82 2HD LYS 13 1HD LYS 13 0.793 -3.725 7.286 83 1HE LYS 13 2HE LYS 13 2.804 -4.544 7.944 84 2HE LYS 13 1HE LYS 13 3.670 -3.451 6.849 85 1HZ LYS 13 1HZ LYS 13 2.364 -2.181 9.105 86 2HZ LYS 13 2HZ LYS 13 3.896 -1.886 8.428 87 3HZ LYS 13 3HZ LYS 13 3.675 -3.177 9.509 88 H TYR 14 H TYR 14 -0.499 -2.307 2.071 89 HA TYR 14 HA TYR 14 1.085 0.088 2.052 90 1HB TYR 14 2HB TYR 14 0.729 -1.627 0.257 91 2HB TYR 14 1HB TYR 14 -0.882 -0.970 0.025 92 HD1 TYR 14 HD1 TYR 14 -0.879 1.747 -0.123 93 HD2 TYR 14 HD2 TYR 14 2.403 -0.820 -1.172 94 HE1 TYR 14 HE1 TYR 14 0.053 3.534 -1.554 95 HE2 TYR 14 HE2 TYR 14 3.329 0.971 -2.614 96 HH TYR 14 HH TYR 14 1.562 3.975 -3.189 97 H LYS 15 H LYS 15 -2.426 -0.508 1.545 98 HA LYS 15 HA LYS 15 -3.200 2.178 1.207 99 1HB LYS 15 2HB LYS 15 -5.370 1.361 1.581 100 2HB LYS 15 1HB LYS 15 -4.499 -0.100 1.128 101 1HG LYS 15 2HG LYS 15 -4.169 -0.628 3.523 102 2HG LYS 15 1HG LYS 15 -5.085 0.812 3.954 103 1HD LYS 15 2HD LYS 15 -6.229 -1.335 2.163 104 2HD LYS 15 1HD LYS 15 -6.390 -1.398 3.918 105 1HE LYS 15 2HE LYS 15 -7.401 0.922 3.829 106 2HE LYS 15 1HE LYS 15 -7.427 0.768 2.062 107 1HZ LYS 15 1HZ LYS 15 -9.464 -0.045 3.384 108 2HZ LYS 15 2HZ LYS 15 -8.495 -1.385 3.773 109 3HZ LYS 15 3HZ LYS 15 -8.854 -1.035 2.150 110 H GLN 16 H GLN 16 -2.563 0.339 4.173 111 HA GLN 16 HA GLN 16 -3.183 2.607 5.944 112 1HB GLN 16 2HB GLN 16 -1.635 0.094 6.621 113 2HB GLN 16 1HB GLN 16 -2.669 1.051 7.678 114 1HG GLN 16 2HG GLN 16 -4.015 -0.083 5.297 115 2HG GLN 16 1HG GLN 16 -3.458 -1.264 6.476 116 1HE2 GLN 16 1HE2 GLN 16 -5.097 -1.734 7.938 117 2HE2 GLN 16 2HE2 GLN 16 -6.213 -0.613 8.553 118 H CYS 17 H CYS 17 -0.430 1.271 4.264 119 HA CYS 17 HA CYS 17 1.525 2.810 5.882 120 1HB CYS 17 2HB CYS 17 2.105 0.545 5.299 121 2HB CYS 17 1HB CYS 17 1.668 0.808 3.616 122 H HIS 18 H HIS 18 1.099 2.368 2.358 123 HA HIS 18 HA HIS 18 1.977 5.192 1.974 124 1HB HIS 18 2HB HIS 18 2.028 2.655 0.350 125 2HB HIS 18 1HB HIS 18 2.268 4.222 -0.423 126 HD1 HIS 18 HD1 HIS 18 4.734 2.832 -0.725 127 HD2 HIS 18 HD2 HIS 18 3.838 4.532 2.975 128 HE1 HIS 18 HE1 HIS 18 6.935 3.067 0.508 129 H GLY 19 H GLY 19 -0.929 3.767 2.348 130 1HA GLY 19 2HA GLY 19 -2.214 4.795 -0.093 131 2HA GLY 19 1HA GLY 19 -3.032 3.981 1.241 132 H ARG 20 H ARG 20 -0.871 6.491 2.158 133 HA ARG 20 HA ARG 20 -1.265 8.673 3.004 134 1HB ARG 20 2HB ARG 20 -3.942 8.709 1.651 135 2HB ARG 20 1HB ARG 20 -2.720 9.976 1.736 136 1HG ARG 20 2HG ARG 20 -1.318 8.251 0.299 137 2HG ARG 20 1HG ARG 20 -2.914 7.654 -0.139 138 1HD ARG 20 2HD ARG 20 -2.707 10.592 -0.227 139 2HD ARG 20 1HD ARG 20 -1.667 9.758 -1.400 140 HE ARG 20 HE ARG 20 -4.339 8.607 -1.259 141 1HH1 ARG 20 1HH1 ARG 20 -2.193 9.427 -3.508 142 2HH1 ARG 20 2HH1 ARG 20 -3.241 10.366 -4.517 143 1HH2 ARG 20 1HH2 ARG 20 -5.791 10.528 -2.176 144 2HH2 ARG 20 2HH2 ARG 20 -5.278 10.987 -3.765 145 H LEU 21 H LEU 21 -3.301 9.902 4.151 146 HA LEU 21 HA LEU 21 -4.312 7.938 6.125 147 1HB LEU 21 2HB LEU 21 -4.706 9.906 7.485 148 2HB LEU 21 1HB LEU 21 -3.129 10.108 6.723 149 HG LEU 21 HG LEU 21 -5.162 11.120 4.959 150 1HD1 LEU 21 1HD1 LEU 21 -6.548 12.307 6.286 151 2HD1 LEU 21 2HD1 LEU 21 -5.193 12.960 7.206 152 3HD1 LEU 21 3HD1 LEU 21 -5.895 11.405 7.654 153 1HD2 LEU 21 1HD2 LEU 21 -2.555 11.679 5.723 154 2HD2 LEU 21 2HD2 LEU 21 -3.460 13.060 6.345 155 3HD2 LEU 21 3HD2 LEU 21 -3.534 12.658 4.630 156 H GLN 22 HN GLN 22 -5.366 8.008 3.435 157 HA GLN 22 HA GLN 22 -7.441 8.169 2.278 158 1HB GLN 22 2HB GLN 22 -8.408 7.588 5.092 159 2HB GLN 22 1HB GLN 22 -9.171 7.090 3.581 160 1HG GLN 22 2HG GLN 22 -7.039 5.817 3.051 161 2HG GLN 22 1HG GLN 22 -6.527 6.140 4.707 162 1HE2 GLN 22 1HE2 GLN 22 -8.566 5.634 6.332 163 2HE2 GLN 22 2HE2 GLN 22 -9.260 4.107 6.078 Start of MODEL 14 1 1H GLY 1 1HT GLY 1 -5.985 -5.442 0.088 2 2H GLY 1 2HT GLY 1 -7.474 -5.955 -0.553 3 3H GLY 1 3HT GLY 1 -7.129 -4.296 -0.419 4 1HA GLY 1 2HA GLY 1 -6.782 -5.795 -2.649 5 2HA GLY 1 1HA GLY 1 -6.023 -4.232 -2.335 6 H ARG 2 H ARG 2 -4.925 -6.550 -3.810 7 HA ARG 2 HA ARG 2 -2.711 -7.453 -2.033 8 1HB ARG 2 2HB ARG 2 -3.896 -8.270 -4.676 9 2HB ARG 2 1HB ARG 2 -2.287 -8.828 -4.223 10 1HG ARG 2 2HG ARG 2 -4.680 -9.141 -2.401 11 2HG ARG 2 1HG ARG 2 -4.215 -10.372 -3.576 12 1HD ARG 2 2HD ARG 2 -2.031 -9.345 -1.831 13 2HD ARG 2 1HD ARG 2 -3.249 -10.377 -1.056 14 HE ARG 2 HE ARG 2 -2.556 -12.184 -2.446 15 1HH1 ARG 2 1HH2 ARG 2 -0.117 -10.030 -2.360 16 2HH1 ARG 2 2HH2 ARG 2 0.522 -10.348 -3.938 17 1HH2 ARG 2 1HH1 ARG 2 -2.205 -12.236 -4.953 18 2HH2 ARG 2 2HH1 ARG 2 -0.662 -11.593 -5.407 19 H ASN 3 H ASN 3 -2.463 -4.737 -2.610 20 HA ASN 3 HA ASN 3 -0.226 -4.778 -4.599 21 1HB ASN 3 2HB ASN 3 -1.728 -2.251 -4.340 22 2HB ASN 3 1HB ASN 3 -1.136 -3.059 -5.788 23 1HD2 ASN 3 1HD2 ASN 3 -2.574 -4.512 -6.903 24 2HD2 ASN 3 2HD2 ASN 3 -4.206 -4.692 -6.469 25 H ASP 4 H ASP 4 0.721 -5.050 -2.149 26 HA ASP 4 HA ASP 4 1.167 -2.278 -1.107 27 1HB ASP 4 2HB ASP 4 1.309 -5.006 0.176 28 2HB ASP 4 1HB ASP 4 1.875 -3.548 0.980 29 HA PRO 5 HA PRO 5 4.995 -3.784 -3.281 30 1HB PRO 5 2HB PRO 5 5.404 -1.423 -4.615 31 2HB PRO 5 1HB PRO 5 4.370 -2.720 -5.232 32 1HG PRO 5 2HG PRO 5 3.578 -0.265 -3.717 33 2HG PRO 5 1HG PRO 5 2.872 -0.935 -5.194 34 1HD PRO 5 2HD PRO 5 1.719 -1.358 -2.841 35 2HD PRO 5 1HD PRO 5 1.793 -2.648 -4.064 36 H CYS 6 H CYS 6 5.825 -0.479 -3.316 37 HA CYS 6 HA CYS 6 7.614 0.545 -2.151 38 1HB CYS 6 2HB CYS 6 6.606 1.398 -0.107 39 2HB CYS 6 1HB CYS 6 5.344 1.170 -1.285 40 HA PRO 7 HA PRO 7 9.794 -2.383 0.399 41 1HB PRO 7 2HB PRO 7 10.303 -1.370 2.863 42 2HB PRO 7 1HB PRO 7 11.003 -0.680 1.386 43 1HG PRO 7 2HG PRO 7 8.972 0.399 3.134 44 2HG PRO 7 1HG PRO 7 9.908 1.204 1.876 45 1HD PRO 7 2HD PRO 7 7.192 0.179 1.770 46 2HD PRO 7 1HD PRO 7 8.064 1.187 0.594 47 H CYS 8 H CYS 8 6.733 -2.296 0.835 48 HA CYS 8 HA CYS 8 6.564 -3.649 3.444 49 1HB CYS 8 2HB CYS 8 4.527 -2.564 1.499 50 2HB CYS 8 1HB CYS 8 4.080 -3.433 2.958 51 H GLY 9 H GLY 9 5.234 -4.191 0.148 52 1HA GLY 9 2HA GLY 9 4.981 -6.200 -1.058 53 2HA GLY 9 1HA GLY 9 6.126 -6.940 0.059 54 H SER 10 H SER 10 2.694 -6.070 -0.319 55 HA SER 10 HA SER 10 1.870 -8.485 1.052 56 1HB SER 10 2HB SER 10 0.992 -7.291 3.006 57 2HB SER 10 1HB SER 10 2.728 -7.063 2.869 58 HG SER 10 HG SER 10 2.423 -5.018 2.368 59 H GLY 11 H GLY 11 -0.431 -6.463 2.031 60 1HA GLY 11 2HA GLY 11 -1.726 -5.893 -0.548 61 2HA GLY 11 1HA GLY 11 -2.515 -7.115 0.445 62 H LYS 12 H LYS 12 -2.035 -5.933 3.010 63 HA LYS 12 HA LYS 12 -3.972 -3.682 2.840 64 1HB LYS 12 2HB LYS 12 -3.194 -5.785 4.799 65 2HB LYS 12 1HB LYS 12 -3.818 -4.270 5.453 66 1HG LYS 12 2HG LYS 12 -5.924 -4.607 4.603 67 2HG LYS 12 1HG LYS 12 -5.327 -5.461 3.180 68 1HD LYS 12 2HD LYS 12 -6.574 -6.924 4.822 69 2HD LYS 12 1HD LYS 12 -4.936 -7.470 4.460 70 1HE LYS 12 2HE LYS 12 -4.147 -6.938 6.571 71 2HE LYS 12 1HE LYS 12 -5.298 -5.602 6.775 72 1HZ LYS 12 1HZ LYS 12 -5.983 -7.474 8.120 73 2HZ LYS 12 2HZ LYS 12 -5.955 -8.501 6.768 74 3HZ LYS 12 3HZ LYS 12 -7.095 -7.246 6.861 75 H LYS 13 H LYS 13 -0.855 -4.509 4.222 76 HA LYS 13 HA LYS 13 -0.160 -2.383 5.794 77 1HB LYS 13 2HB LYS 13 1.372 -4.169 5.335 78 2HB LYS 13 1HB LYS 13 1.400 -3.761 3.618 79 1HG LYS 13 2HG LYS 13 3.405 -2.856 4.541 80 2HG LYS 13 1HG LYS 13 2.325 -1.488 4.300 81 1HD LYS 13 2HD LYS 13 2.482 -0.991 6.488 82 2HD LYS 13 1HD LYS 13 1.774 -2.557 6.882 83 1HE LYS 13 2HE LYS 13 4.004 -3.605 6.821 84 2HE LYS 13 1HE LYS 13 4.730 -2.043 6.393 85 1HZ LYS 13 1HZ LYS 13 3.976 -1.091 8.411 86 2HZ LYS 13 2HZ LYS 13 4.713 -2.561 8.831 87 3HZ LYS 13 3HZ LYS 13 3.019 -2.440 8.784 88 H TYR 14 H TYR 14 1.054 -2.233 2.547 89 HA TYR 14 HA TYR 14 1.616 0.375 2.163 90 1HB TYR 14 2HB TYR 14 1.579 -1.601 0.578 91 2HB TYR 14 1HB TYR 14 -0.099 -1.176 0.253 92 HD1 TYR 14 HD1 TYR 14 3.136 -0.754 -0.926 93 HD2 TYR 14 HD2 TYR 14 -0.391 1.543 -0.079 94 HE1 TYR 14 HE1 TYR 14 3.934 1.034 -2.434 95 HE2 TYR 14 HE2 TYR 14 0.407 3.329 -1.585 96 HH TYR 14 HH TYR 14 3.327 3.805 -2.488 97 H LYS 15 H LYS 15 -1.700 -0.876 1.609 98 HA LYS 15 HA LYS 15 -3.027 1.494 1.043 99 1HB LYS 15 2HB LYS 15 -3.629 -1.117 2.243 100 2HB LYS 15 1HB LYS 15 -4.729 0.151 2.786 101 1HG LYS 15 2HG LYS 15 -4.228 0.351 -0.071 102 2HG LYS 15 1HG LYS 15 -4.863 -1.238 0.357 103 1HD LYS 15 2HD LYS 15 -6.133 1.249 1.483 104 2HD LYS 15 1HD LYS 15 -6.550 0.695 -0.140 105 1HE LYS 15 2HE LYS 15 -7.165 -1.529 0.784 106 2HE LYS 15 1HE LYS 15 -6.797 -0.935 2.416 107 1HZ LYS 15 1HZ LYS 15 -8.487 0.782 0.797 108 2HZ LYS 15 2HZ LYS 15 -8.600 0.391 2.446 109 3HZ LYS 15 3HZ LYS 15 -9.199 -0.683 1.274 110 H GLN 16 H GLN 16 -2.213 0.184 4.250 111 HA GLN 16 HA GLN 16 -3.144 2.606 5.643 112 1HB GLN 16 2HB GLN 16 -1.509 0.291 6.714 113 2HB GLN 16 1HB GLN 16 -2.629 1.322 7.600 114 1HG GLN 16 2HG GLN 16 -3.403 -0.613 5.394 115 2HG GLN 16 1HG GLN 16 -3.634 -0.886 7.119 116 1HE2 GLN 16 1HE2 GLN 16 -5.810 -0.562 7.596 117 2HE2 GLN 16 2HE2 GLN 16 -6.762 0.708 6.994 118 H CYS 17 H CYS 17 -0.160 1.263 4.391 119 HA CYS 17 HA CYS 17 1.556 3.120 5.909 120 1HB CYS 17 2HB CYS 17 2.449 0.947 5.502 121 2HB CYS 17 1HB CYS 17 1.927 0.964 3.826 122 H HIS 18 H HIS 18 1.339 2.459 2.398 123 HA HIS 18 HA HIS 18 1.823 5.367 1.906 124 1HB HIS 18 2HB HIS 18 2.361 2.832 0.361 125 2HB HIS 18 1HB HIS 18 2.616 4.441 -0.317 126 HD1 HIS 18 HD1 HIS 18 4.790 2.149 0.556 127 HD2 HIS 18 HD2 HIS 18 3.982 5.750 2.484 128 HE1 HIS 18 HE1 HIS 18 6.860 2.716 1.891 129 H GLY 19 H GLY 19 -0.839 3.478 2.085 130 1HA GLY 19 2HA GLY 19 -1.994 4.494 -0.476 131 2HA GLY 19 1HA GLY 19 -2.660 3.162 0.463 132 H ARG 20 H ARG 20 -2.119 4.869 2.971 133 HA ARG 20 HA ARG 20 -4.713 6.317 2.836 134 1HB ARG 20 2HB ARG 20 -3.739 4.585 4.626 135 2HB ARG 20 1HB ARG 20 -3.060 6.061 5.314 136 1HG ARG 20 2HG ARG 20 -5.071 6.730 6.085 137 2HG ARG 20 1HG ARG 20 -5.837 6.435 4.523 138 1HD ARG 20 2HD ARG 20 -5.204 3.895 5.713 139 2HD ARG 20 1HD ARG 20 -6.103 4.875 6.889 140 HE ARG 20 HE ARG 20 -7.225 5.068 4.210 141 1HH1 ARG 20 1HH1 ARG 20 -6.755 2.357 6.084 142 2HH1 ARG 20 2HH1 ARG 20 -8.432 1.991 6.315 143 1HH2 ARG 20 1HH2 ARG 20 -9.543 4.975 4.936 144 2HH2 ARG 20 2HH2 ARG 20 -10.012 3.475 5.665 145 H LEU 21 H LEU 21 -3.581 8.045 1.463 146 HA LEU 21 HA LEU 21 -1.855 9.858 3.093 147 1HB LEU 21 2HB LEU 21 -1.127 10.709 0.977 148 2HB LEU 21 1HB LEU 21 -1.248 8.963 0.759 149 HG LEU 21 HG LEU 21 -3.816 9.974 0.193 150 1HD1 LEU 21 1HD1 LEU 21 -2.252 12.145 -0.017 151 2HD1 LEU 21 2HD1 LEU 21 -3.594 11.850 -1.123 152 3HD1 LEU 21 3HD1 LEU 21 -1.948 11.445 -1.608 153 1HD2 LEU 21 1HD2 LEU 21 -1.511 8.878 -1.407 154 2HD2 LEU 21 2HD2 LEU 21 -2.989 9.393 -2.220 155 3HD2 LEU 21 3HD2 LEU 21 -3.048 8.110 -1.012 156 H GLN 22 HN GLN 22 -4.437 9.929 3.970 157 HA GLN 22 HA GLN 22 -6.319 11.335 4.250 158 1HB GLN 22 2HB GLN 22 -3.878 12.895 3.744 159 2HB GLN 22 1HB GLN 22 -5.361 13.795 3.425 160 1HG GLN 22 2HG GLN 22 -6.185 13.394 5.644 161 2HG GLN 22 1HG GLN 22 -4.903 12.226 5.972 162 1HE2 GLN 22 1HE2 GLN 22 -2.656 13.634 4.965 163 2HE2 GLN 22 2HE2 GLN 22 -2.419 15.034 5.896 Start of MODEL 15 1 1H GLY 1 1HT GLY 1 -5.255 -11.271 -5.165 2 2H GLY 1 2HT GLY 1 -4.537 -10.052 -6.107 3 3H GLY 1 3HT GLY 1 -6.090 -10.623 -6.492 4 1HA GLY 1 2HA GLY 1 -6.366 -8.535 -5.433 5 2HA GLY 1 1HA GLY 1 -6.872 -9.788 -4.297 6 H ARG 2 H ARG 2 -4.285 -7.552 -5.115 7 HA ARG 2 HA ARG 2 -3.579 -7.024 -2.396 8 1HB ARG 2 2HB ARG 2 -2.356 -8.858 -1.929 9 2HB ARG 2 1HB ARG 2 -2.581 -9.465 -3.558 10 1HG ARG 2 2HG ARG 2 -0.667 -7.915 -4.248 11 2HG ARG 2 1HG ARG 2 -0.359 -7.700 -2.524 12 1HD ARG 2 2HD ARG 2 0.832 -9.630 -2.553 13 2HD ARG 2 1HD ARG 2 -0.655 -10.500 -2.977 14 HE ARG 2 HE ARG 2 -0.122 -9.772 -5.393 15 1HH1 ARG 2 1HH2 ARG 2 2.454 -8.660 -3.736 16 2HH1 ARG 2 2HH2 ARG 2 3.653 -9.663 -4.481 17 1HH2 ARG 2 1HH1 ARG 2 1.340 -11.732 -6.034 18 2HH2 ARG 2 2HH1 ARG 2 3.023 -11.407 -5.779 19 H ASN 3 H ASN 3 -2.036 -5.325 -2.321 20 HA ASN 3 HA ASN 3 -0.428 -4.848 -4.691 21 1HB ASN 3 2HB ASN 3 -2.014 -2.453 -4.000 22 2HB ASN 3 1HB ASN 3 -1.573 -3.073 -5.587 23 1HD2 ASN 3 1HD2 ASN 3 -3.420 -3.606 -6.758 24 2HD2 ASN 3 2HD2 ASN 3 -4.821 -4.311 -6.109 25 H ASP 4 H ASP 4 0.766 -5.279 -2.327 26 HA ASP 4 HA ASP 4 1.191 -2.555 -1.161 27 1HB ASP 4 2HB ASP 4 1.636 -5.318 -0.036 28 2HB ASP 4 1HB ASP 4 1.976 -3.822 0.827 29 HA PRO 5 HA PRO 5 4.977 -3.723 -3.580 30 1HB PRO 5 2HB PRO 5 5.157 -1.279 -4.823 31 2HB PRO 5 1HB PRO 5 4.160 -2.600 -5.450 32 1HG PRO 5 2HG PRO 5 3.323 -0.284 -3.746 33 2HG PRO 5 1HG PRO 5 2.574 -0.896 -5.226 34 1HD PRO 5 2HD PRO 5 1.579 -1.530 -2.854 35 2HD PRO 5 1HD PRO 5 1.656 -2.739 -4.157 36 H CYS 6 H CYS 6 5.762 -0.473 -3.549 37 HA CYS 6 HA CYS 6 7.480 0.585 -2.308 38 1HB CYS 6 2HB CYS 6 6.283 1.522 -0.392 39 2HB CYS 6 1HB CYS 6 5.151 1.253 -1.683 40 HA PRO 7 HA PRO 7 9.418 -2.182 0.623 41 1HB PRO 7 2HB PRO 7 9.642 -1.031 3.075 42 2HB PRO 7 1HB PRO 7 10.505 -0.422 1.648 43 1HG PRO 7 2HG PRO 7 8.305 0.752 3.096 44 2HG PRO 7 1HG PRO 7 9.360 1.477 1.882 45 1HD PRO 7 2HD PRO 7 6.666 0.406 1.578 46 2HD PRO 7 1HD PRO 7 7.638 1.366 0.442 47 H CYS 8 H CYS 8 6.348 -2.164 0.683 48 HA CYS 8 HA CYS 8 5.817 -3.289 3.343 49 1HB CYS 8 2HB CYS 8 4.181 -2.530 0.934 50 2HB CYS 8 1HB CYS 8 3.468 -3.483 2.229 51 H GLY 9 H GLY 9 5.884 -4.279 -0.076 52 1HA GLY 9 2HA GLY 9 5.723 -6.439 -1.036 53 2HA GLY 9 1HA GLY 9 6.843 -6.863 0.257 54 H SER 10 H SER 10 3.304 -6.195 -0.048 55 HA SER 10 HA SER 10 2.672 -8.796 1.088 56 1HB SER 10 2HB SER 10 2.231 -8.082 3.236 57 2HB SER 10 1HB SER 10 3.574 -7.029 2.843 58 HG SER 10 HG SER 10 2.249 -5.370 2.767 59 H GLY 11 H GLY 11 0.272 -7.292 2.341 60 1HA GLY 11 2HA GLY 11 -1.195 -6.409 -0.069 61 2HA GLY 11 1HA GLY 11 -1.842 -7.800 0.800 62 H LYS 12 H LYS 12 -2.984 -5.067 0.435 63 HA LYS 12 HA LYS 12 -4.286 -3.599 1.739 64 1HB LYS 12 2HB LYS 12 -3.784 -5.990 3.365 65 2HB LYS 12 1HB LYS 12 -4.193 -4.556 4.308 66 1HG LYS 12 2HG LYS 12 -6.246 -4.247 3.092 67 2HG LYS 12 1HG LYS 12 -5.801 -5.483 1.916 68 1HD LYS 12 2HD LYS 12 -6.413 -5.911 4.854 69 2HD LYS 12 1HD LYS 12 -7.376 -6.456 3.481 70 1HE LYS 12 2HE LYS 12 -4.924 -7.544 2.876 71 2HE LYS 12 1HE LYS 12 -4.950 -7.661 4.648 72 1HZ LYS 12 1HZ LYS 12 -7.328 -8.450 4.349 73 2HZ LYS 12 2HZ LYS 12 -6.104 -9.548 3.921 74 3HZ LYS 12 3HZ LYS 12 -6.942 -8.689 2.716 75 H LYS 13 H LYS 13 -1.590 -4.649 3.744 76 HA LYS 13 HA LYS 13 -0.973 -2.673 5.400 77 1HB LYS 13 2HB LYS 13 0.487 -4.553 4.983 78 2HB LYS 13 1HB LYS 13 0.870 -3.932 3.378 79 1HG LYS 13 2HG LYS 13 2.702 -3.121 4.504 80 2HG LYS 13 1HG LYS 13 1.589 -1.788 4.811 81 1HD LYS 13 2HD LYS 13 1.101 -3.797 6.781 82 2HD LYS 13 1HD LYS 13 2.842 -3.517 6.716 83 1HE LYS 13 2HE LYS 13 2.505 -1.107 7.015 84 2HE LYS 13 1HE LYS 13 0.746 -1.334 6.996 85 1HZ LYS 13 1HZ LYS 13 1.465 -1.336 9.264 86 2HZ LYS 13 2HZ LYS 13 2.674 -2.485 8.941 87 3HZ LYS 13 3HZ LYS 13 1.036 -2.926 8.855 88 H TYR 14 H TYR 14 0.046 -2.395 2.049 89 HA TYR 14 HA TYR 14 1.094 0.152 1.975 90 1HB TYR 14 2HB TYR 14 0.687 -1.572 0.168 91 2HB TYR 14 1HB TYR 14 -0.923 -0.883 0.006 92 HD1 TYR 14 HD1 TYR 14 -1.069 1.694 -0.293 93 HD2 TYR 14 HD2 TYR 14 2.520 -0.570 -0.978 94 HE1 TYR 14 HE1 TYR 14 -0.151 3.560 -1.627 95 HE2 TYR 14 HE2 TYR 14 3.433 1.298 -2.320 96 HH TYR 14 HH TYR 14 1.513 4.249 -2.917 97 H LYS 15 H LYS 15 -2.400 -0.570 1.535 98 HA LYS 15 HA LYS 15 -3.396 2.020 1.378 99 1HB LYS 15 2HB LYS 15 -4.320 -0.627 2.148 100 2HB LYS 15 1HB LYS 15 -5.137 0.615 3.097 101 1HG LYS 15 2HG LYS 15 -5.137 1.698 0.549 102 2HG LYS 15 1HG LYS 15 -5.395 -0.021 0.245 103 1HD LYS 15 2HD LYS 15 -7.347 -0.081 1.593 104 2HD LYS 15 1HD LYS 15 -6.973 1.472 2.344 105 1HE LYS 15 2HE LYS 15 -7.143 2.430 -0.081 106 2HE LYS 15 1HE LYS 15 -8.027 0.930 -0.429 107 1HZ LYS 15 1HZ LYS 15 -8.708 3.088 1.449 108 2HZ LYS 15 2HZ LYS 15 -9.215 1.504 1.793 109 3HZ LYS 15 3HZ LYS 15 -9.708 2.264 0.357 110 H GLN 16 H GLN 16 -2.577 0.180 4.324 111 HA GLN 16 HA GLN 16 -3.138 2.456 6.099 112 1HB GLN 16 2HB GLN 16 -1.602 -0.097 6.664 113 2HB GLN 16 1HB GLN 16 -2.481 0.901 7.820 114 1HG GLN 16 2HG GLN 16 -3.936 -0.325 5.489 115 2HG GLN 16 1HG GLN 16 -3.598 -1.290 6.925 116 1HE2 GLN 16 1HE2 GLN 16 -6.261 -0.325 5.972 117 2HE2 GLN 16 2HE2 GLN 16 -6.893 0.612 7.239 118 H CYS 17 H CYS 17 -0.448 1.247 4.263 119 HA CYS 17 HA CYS 17 1.531 2.804 5.844 120 1HB CYS 17 2HB CYS 17 2.150 0.565 5.155 121 2HB CYS 17 1HB CYS 17 1.671 0.897 3.498 122 H HIS 18 H HIS 18 1.113 2.410 2.312 123 HA HIS 18 HA HIS 18 1.711 5.314 1.988 124 1HB HIS 18 2HB HIS 18 1.885 2.841 0.281 125 2HB HIS 18 1HB HIS 18 1.982 4.445 -0.445 126 HD1 HIS 18 HD1 HIS 18 4.301 2.145 0.086 127 HD2 HIS 18 HD2 HIS 18 3.869 5.855 1.923 128 HE1 HIS 18 HE1 HIS 18 6.584 2.765 0.990 129 H GLY 19 H GLY 19 -1.042 3.612 2.389 130 1HA GLY 19 2HA GLY 19 -2.554 4.368 0.036 131 2HA GLY 19 1HA GLY 19 -3.240 3.821 1.567 132 H ARG 20 H ARG 20 -1.892 5.838 3.170 133 HA ARG 20 HA ARG 20 -3.027 8.400 2.150 134 1HB ARG 20 2HB ARG 20 -4.520 6.802 3.704 135 2HB ARG 20 1HB ARG 20 -3.583 7.586 4.974 136 1HG ARG 20 2HG ARG 20 -4.279 9.788 4.190 137 2HG ARG 20 1HG ARG 20 -5.124 9.066 2.821 138 1HD ARG 20 2HD ARG 20 -6.190 7.707 5.008 139 2HD ARG 20 1HD ARG 20 -6.031 9.378 5.586 140 HE ARG 20 HE ARG 20 -7.138 9.085 2.871 141 1HH1 ARG 20 1HH2 ARG 20 -7.394 11.141 5.318 142 2HH1 ARG 20 2HH2 ARG 20 -9.106 11.036 5.555 143 1HH2 ARG 20 1HH1 ARG 20 -9.473 8.207 3.583 144 2HH2 ARG 20 2HH1 ARG 20 -10.284 9.376 4.570 145 H LEU 21 H LEU 21 -2.658 9.192 5.164 146 HA LEU 21 HA LEU 21 -0.950 10.338 6.334 147 1HB LEU 21 2HB LEU 21 0.079 7.645 5.502 148 2HB LEU 21 1HB LEU 21 1.187 8.757 6.310 149 HG LEU 21 HG LEU 21 -1.510 7.865 7.375 150 1HD1 LEU 21 1HD1 LEU 21 0.238 6.116 7.455 151 2HD1 LEU 21 2HD1 LEU 21 -0.167 6.694 9.072 152 3HD1 LEU 21 3HD1 LEU 21 1.315 7.239 8.285 153 1HD2 LEU 21 1HD2 LEU 21 -1.360 9.787 8.569 154 2HD2 LEU 21 2HD2 LEU 21 0.300 10.071 8.046 155 3HD2 LEU 21 3HD2 LEU 21 -0.024 9.017 9.423 156 H GLN 22 HN GLN 22 -1.195 11.501 3.868 157 HA GLN 22 HA GLN 22 0.003 12.765 2.263 158 1HB GLN 22 2HB GLN 22 0.999 13.268 4.638 159 2HB GLN 22 1HB GLN 22 2.386 12.349 4.058 160 1HG GLN 22 2HG GLN 22 1.730 14.098 1.956 161 2HG GLN 22 1HG GLN 22 1.606 15.067 3.425 162 1HE2 GLN 22 1HE2 GLN 22 3.842 12.674 1.903 163 2HE2 GLN 22 2HE2 GLN 22 5.256 13.411 2.484 Start of MODEL 16 1 1H GLY 1 1HT GLY 1 -5.432 -8.622 -5.368 2 2H GLY 1 2HT GLY 1 -7.050 -8.838 -5.840 3 3H GLY 1 3HT GLY 1 -6.368 -9.845 -4.656 4 1HA GLY 1 2HA GLY 1 -7.255 -7.052 -4.442 5 2HA GLY 1 1HA GLY 1 -7.556 -8.406 -3.351 6 H ARG 2 H ARG 2 -4.582 -9.116 -3.698 7 HA ARG 2 HA ARG 2 -3.651 -7.446 -1.442 8 1HB ARG 2 2HB ARG 2 -2.349 -9.757 -2.922 9 2HB ARG 2 1HB ARG 2 -1.891 -9.140 -1.335 10 1HG ARG 2 2HG ARG 2 -4.726 -9.999 -1.748 11 2HG ARG 2 1HG ARG 2 -3.492 -11.249 -1.569 12 1HD ARG 2 2HD ARG 2 -2.994 -10.631 0.626 13 2HD ARG 2 1HD ARG 2 -3.543 -8.959 0.385 14 HE ARG 2 HE ARG 2 -5.885 -9.919 0.224 15 1HH1 ARG 2 1HH1 ARG 2 -4.080 -10.419 2.853 16 2HH1 ARG 2 2HH1 ARG 2 -4.785 -11.924 3.345 17 1HH2 ARG 2 1HH2 ARG 2 -6.489 -12.405 0.364 18 2HH2 ARG 2 2HH2 ARG 2 -6.149 -13.048 1.935 19 H ASN 3 H ASN 3 -2.344 -5.676 -1.782 20 HA ASN 3 HA ASN 3 -0.423 -5.675 -4.033 21 1HB ASN 3 2HB ASN 3 -2.148 -3.256 -3.859 22 2HB ASN 3 1HB ASN 3 -1.428 -4.019 -5.273 23 1HD2 ASN 3 1HD2 ASN 3 -2.513 -6.072 -6.057 24 2HD2 ASN 3 2HD2 ASN 3 -4.178 -6.267 -5.789 25 H ASP 4 H ASP 4 0.813 -5.711 -1.825 26 HA ASP 4 HA ASP 4 0.980 -2.930 -0.720 27 1HB ASP 4 2HB ASP 4 1.568 -5.673 0.298 28 2HB ASP 4 1HB ASP 4 2.340 -4.288 1.049 29 HA PRO 5 HA PRO 5 4.765 -3.764 -3.354 30 1HB PRO 5 2HB PRO 5 4.717 -1.331 -4.627 31 2HB PRO 5 1HB PRO 5 3.862 -2.759 -5.223 32 1HG PRO 5 2HG PRO 5 2.798 -0.487 -3.596 33 2HG PRO 5 1HG PRO 5 2.103 -1.252 -5.038 34 1HD PRO 5 2HD PRO 5 1.212 -1.878 -2.600 35 2HD PRO 5 1HD PRO 5 1.381 -3.122 -3.858 36 H CYS 6 H CYS 6 5.204 -0.402 -3.347 37 HA CYS 6 HA CYS 6 6.896 0.792 -2.196 38 1HB CYS 6 2HB CYS 6 5.841 1.518 -0.130 39 2HB CYS 6 1HB CYS 6 4.585 1.151 -1.281 40 HA PRO 7 HA PRO 7 9.420 -1.913 0.305 41 1HB PRO 7 2HB PRO 7 9.891 -0.816 2.741 42 2HB PRO 7 1HB PRO 7 10.482 -0.084 1.237 43 1HG PRO 7 2HG PRO 7 8.408 0.824 3.028 44 2HG PRO 7 1HG PRO 7 9.220 1.691 1.725 45 1HD PRO 7 2HD PRO 7 6.617 0.390 1.726 46 2HD PRO 7 1HD PRO 7 7.340 1.471 0.515 47 H CYS 8 H CYS 8 6.389 -2.156 0.806 48 HA CYS 8 HA CYS 8 6.452 -3.461 3.454 49 1HB CYS 8 2HB CYS 8 4.225 -2.635 1.588 50 2HB CYS 8 1HB CYS 8 3.947 -3.498 3.095 51 H GLY 9 H GLY 9 5.495 -4.110 0.078 52 1HA GLY 9 2HA GLY 9 5.189 -6.133 -1.071 53 2HA GLY 9 1HA GLY 9 6.508 -6.732 -0.064 54 H SER 10 H SER 10 2.998 -6.472 -0.306 55 HA SER 10 HA SER 10 2.614 -8.935 1.108 56 1HB SER 10 2HB SER 10 1.665 -7.927 3.141 57 2HB SER 10 1HB SER 10 3.341 -7.457 2.915 58 HG SER 10 HG SER 10 2.715 -5.479 2.777 59 H GLY 11 H GLY 11 0.061 -7.130 2.168 60 1HA GLY 11 2HA GLY 11 -1.447 -7.595 -0.375 61 2HA GLY 11 1HA GLY 11 -2.130 -7.931 1.209 62 H LYS 12 H LYS 12 -2.413 -5.939 2.662 63 HA LYS 12 HA LYS 12 -3.286 -3.628 0.975 64 1HB LYS 12 2HB LYS 12 -4.186 -4.679 3.660 65 2HB LYS 12 1HB LYS 12 -4.878 -3.283 2.851 66 1HG LYS 12 2HG LYS 12 -6.011 -4.558 1.325 67 2HG LYS 12 1HG LYS 12 -4.721 -5.758 1.229 68 1HD LYS 12 2HD LYS 12 -6.707 -5.467 3.504 69 2HD LYS 12 1HD LYS 12 -6.713 -6.739 2.283 70 1HE LYS 12 2HE LYS 12 -4.377 -7.371 3.066 71 2HE LYS 12 1HE LYS 12 -4.617 -6.260 4.427 72 1HZ LYS 12 1HZ LYS 12 -6.929 -7.562 4.449 73 2HZ LYS 12 2HZ LYS 12 -5.580 -8.056 5.356 74 3HZ LYS 12 3HZ LYS 12 -5.922 -8.796 3.865 75 H LYS 13 H LYS 13 -1.189 -4.542 3.478 76 HA LYS 13 HA LYS 13 -0.758 -2.615 5.268 77 1HB LYS 13 2HB LYS 13 1.323 -3.623 3.327 78 2HB LYS 13 1HB LYS 13 1.689 -2.879 4.883 79 1HG LYS 13 2HG LYS 13 -0.196 -5.202 4.825 80 2HG LYS 13 1HG LYS 13 1.527 -5.515 4.645 81 1HD LYS 13 2HD LYS 13 1.484 -5.534 6.930 82 2HD LYS 13 1HD LYS 13 1.590 -3.786 6.730 83 1HE LYS 13 2HE LYS 13 -0.957 -3.735 6.720 84 2HE LYS 13 1HE LYS 13 -0.907 -5.435 7.225 85 1HZ LYS 13 1HZ LYS 13 0.395 -4.870 9.117 86 2HZ LYS 13 2HZ LYS 13 -0.936 -3.815 9.104 87 3HZ LYS 13 3HZ LYS 13 0.590 -3.268 8.596 88 H TYR 14 H TYR 14 0.249 -2.184 1.954 89 HA TYR 14 HA TYR 14 1.272 0.387 1.963 90 1HB TYR 14 2HB TYR 14 0.934 -1.315 0.109 91 2HB TYR 14 1HB TYR 14 -0.709 -0.694 -0.035 92 HD1 TYR 14 HD1 TYR 14 2.504 -0.397 -1.320 93 HD2 TYR 14 HD2 TYR 14 -0.775 2.035 0.009 94 HE1 TYR 14 HE1 TYR 14 3.374 1.498 -2.652 95 HE2 TYR 14 HE2 TYR 14 0.092 3.931 -1.322 96 HH TYR 14 HH TYR 14 3.223 3.917 -2.725 97 H LYS 15 H LYS 15 -2.189 -0.467 1.483 98 HA LYS 15 HA LYS 15 -3.247 2.125 1.385 99 1HB LYS 15 2HB LYS 15 -4.128 -0.583 2.191 100 2HB LYS 15 1HB LYS 15 -5.096 0.726 2.868 101 1HG LYS 15 2HG LYS 15 -4.391 0.795 -0.047 102 2HG LYS 15 1HG LYS 15 -5.694 -0.263 0.495 103 1HD LYS 15 2HD LYS 15 -6.820 1.654 1.559 104 2HD LYS 15 1HD LYS 15 -5.513 2.717 1.037 105 1HE LYS 15 2HE LYS 15 -6.047 2.316 -1.308 106 2HE LYS 15 1HE LYS 15 -7.266 1.108 -0.857 107 1HZ LYS 15 1HZ LYS 15 -7.294 3.929 0.073 108 2HZ LYS 15 2HZ LYS 15 -8.502 2.761 0.320 109 3HZ LYS 15 3HZ LYS 15 -8.203 3.362 -1.240 110 H GLN 16 H GLN 16 -2.552 0.141 4.265 111 HA GLN 16 HA GLN 16 -3.211 2.283 6.145 112 1HB GLN 16 2HB GLN 16 -1.617 -0.245 6.634 113 2HB GLN 16 1HB GLN 16 -2.640 0.624 7.776 114 1HG GLN 16 2HG GLN 16 -4.071 -0.242 5.353 115 2HG GLN 16 1HG GLN 16 -3.422 -1.575 6.303 116 1HE2 GLN 16 1HE2 GLN 16 -5.757 -2.060 6.833 117 2HE2 GLN 16 2HE2 GLN 16 -6.516 -1.178 8.068 118 H CYS 17 H CYS 17 -0.438 1.391 4.299 119 HA CYS 17 HA CYS 17 1.406 2.878 6.120 120 1HB CYS 17 2HB CYS 17 2.140 0.670 5.546 121 2HB CYS 17 1HB CYS 17 1.732 0.905 3.847 122 H HIS 18 H HIS 18 1.216 2.479 2.569 123 HA HIS 18 HA HIS 18 1.913 5.361 2.276 124 1HB HIS 18 2HB HIS 18 2.047 2.906 0.520 125 2HB HIS 18 1HB HIS 18 2.335 4.526 -0.118 126 HD1 HIS 18 HD1 HIS 18 4.790 3.091 -0.412 127 HD2 HIS 18 HD2 HIS 18 3.772 4.597 3.340 128 HE1 HIS 18 HE1 HIS 18 6.940 3.219 0.916 129 H GLY 19 H GLY 19 -0.884 3.744 2.591 130 1HA GLY 19 2HA GLY 19 -2.314 4.574 0.196 131 2HA GLY 19 1HA GLY 19 -3.045 3.956 1.677 132 H ARG 20 H ARG 20 -2.360 5.699 3.600 133 HA ARG 20 HA ARG 20 -4.074 7.910 3.310 134 1HB ARG 20 2HB ARG 20 -2.906 8.731 5.319 135 2HB ARG 20 1HB ARG 20 -3.139 6.985 5.419 136 1HG ARG 20 2HG ARG 20 -0.788 6.822 4.334 137 2HG ARG 20 1HG ARG 20 -0.611 8.510 4.812 138 1HD ARG 20 2HD ARG 20 -1.329 6.249 6.715 139 2HD ARG 20 1HD ARG 20 0.281 6.979 6.560 140 HE ARG 20 HE ARG 20 -0.856 9.182 7.147 141 1HH1 ARG 20 1HH1 ARG 20 -1.446 6.203 8.634 142 2HH1 ARG 20 2HH1 ARG 20 -2.716 6.780 9.661 143 1HH2 ARG 20 1HH2 ARG 20 -2.841 9.917 8.188 144 2HH2 ARG 20 2HH2 ARG 20 -3.503 8.883 9.410 145 H LEU 21 H LEU 21 -3.831 9.944 2.408 146 HA LEU 21 HA LEU 21 -1.177 10.565 1.160 147 1HB LEU 21 2HB LEU 21 -3.952 10.624 0.312 148 2HB LEU 21 1HB LEU 21 -3.207 12.210 0.107 149 HG LEU 21 HG LEU 21 -2.884 10.821 -1.907 150 1HD1 LEU 21 1HD1 LEU 21 -0.131 10.715 -1.016 151 2HD1 LEU 21 2HD1 LEU 21 -0.905 12.190 -0.439 152 3HD1 LEU 21 3HD1 LEU 21 -0.882 11.823 -2.164 153 1HD2 LEU 21 1HD2 LEU 21 -2.178 8.848 0.138 154 2HD2 LEU 21 2HD2 LEU 21 -0.971 8.945 -1.146 155 3HD2 LEU 21 3HD2 LEU 21 -2.655 8.596 -1.541 156 H GLN 22 HN GLN 22 -0.568 11.442 3.379 157 HA GLN 22 HA GLN 22 -1.775 13.470 4.825 158 1HB GLN 22 2HB GLN 22 1.037 12.749 4.092 159 2HB GLN 22 1HB GLN 22 0.775 14.264 4.956 160 1HG GLN 22 2HG GLN 22 -0.040 13.203 6.856 161 2HG GLN 22 1HG GLN 22 -0.570 11.780 5.958 162 1HE2 GLN 22 1HE2 GLN 22 2.657 13.366 5.895 163 2HE2 GLN 22 2HE2 GLN 22 3.506 12.003 6.442 Start of MODEL 17 1 1H GLY 1 1HT GLY 1 -8.341 -3.194 0.211 2 2H GLY 1 2HT GLY 1 -8.523 -1.647 -0.467 3 3H GLY 1 3HT GLY 1 -7.062 -2.084 0.282 4 1HA GLY 1 2HA GLY 1 -8.141 -3.434 -2.130 5 2HA GLY 1 1HA GLY 1 -6.977 -2.110 -2.189 6 H ARG 2 H ARG 2 -5.428 -3.611 -3.153 7 HA ARG 2 HA ARG 2 -4.088 -5.295 -1.075 8 1HB ARG 2 2HB ARG 2 -4.826 -6.019 -3.929 9 2HB ARG 2 1HB ARG 2 -3.762 -6.995 -2.914 10 1HG ARG 2 2HG ARG 2 -5.735 -8.027 -2.365 11 2HG ARG 2 1HG ARG 2 -5.834 -6.697 -1.211 12 1HD ARG 2 2HD ARG 2 -7.950 -6.783 -2.389 13 2HD ARG 2 1HD ARG 2 -7.066 -5.379 -3.019 14 HE ARG 2 HE ARG 2 -6.398 -7.759 -4.512 15 1HH1 ARG 2 1HH1 ARG 2 -9.469 -7.606 -4.325 16 2HH1 ARG 2 2HH1 ARG 2 -9.832 -6.742 -5.782 17 1HH2 ARG 2 1HH2 ARG 2 -6.573 -5.667 -6.273 18 2HH2 ARG 2 2HH2 ARG 2 -8.193 -5.647 -6.885 19 H ASN 3 H ASN 3 -2.520 -5.976 -3.835 20 HA ASN 3 HA ASN 3 -0.301 -5.363 -4.455 21 1HB ASN 3 2HB ASN 3 -1.787 -2.778 -4.879 22 2HB ASN 3 1HB ASN 3 -0.470 -3.421 -5.849 23 1HD2 ASN 3 1HD2 ASN 3 -1.793 -3.421 -7.808 24 2HD2 ASN 3 2HD2 ASN 3 -3.036 -4.555 -8.033 25 H ASP 4 H ASP 4 0.774 -5.285 -2.319 26 HA ASP 4 HA ASP 4 1.005 -2.492 -1.254 27 1HB ASP 4 2HB ASP 4 1.416 -5.206 0.024 28 2HB ASP 4 1HB ASP 4 1.704 -3.674 0.845 29 HA PRO 5 HA PRO 5 4.958 -3.802 -3.406 30 1HB PRO 5 2HB PRO 5 5.266 -1.387 -4.685 31 2HB PRO 5 1HB PRO 5 4.326 -2.728 -5.354 32 1HG PRO 5 2HG PRO 5 3.343 -0.384 -3.764 33 2HG PRO 5 1HG PRO 5 2.734 -1.005 -5.304 34 1HD PRO 5 2HD PRO 5 1.485 -1.656 -3.084 35 2HD PRO 5 1HD PRO 5 1.797 -2.905 -4.309 36 H CYS 6 H CYS 6 5.656 -0.479 -3.366 37 HA CYS 6 HA CYS 6 7.352 0.595 -2.128 38 1HB CYS 6 2HB CYS 6 6.245 1.398 -0.125 39 2HB CYS 6 1HB CYS 6 5.031 1.119 -1.343 40 HA PRO 7 HA PRO 7 9.570 -2.244 0.492 41 1HB PRO 7 2HB PRO 7 9.982 -1.182 2.954 42 2HB PRO 7 1HB PRO 7 10.693 -0.486 1.484 43 1HG PRO 7 2HG PRO 7 8.584 0.542 3.171 44 2HG PRO 7 1HG PRO 7 9.523 1.363 1.924 45 1HD PRO 7 2HD PRO 7 6.846 0.241 1.766 46 2HD PRO 7 1HD PRO 7 7.711 1.268 0.601 47 H CYS 8 H CYS 8 6.513 -2.297 0.829 48 HA CYS 8 HA CYS 8 6.320 -3.588 3.471 49 1HB CYS 8 2HB CYS 8 4.314 -2.663 1.415 50 2HB CYS 8 1HB CYS 8 3.844 -3.546 2.860 51 H GLY 9 H GLY 9 5.508 -4.253 0.050 52 1HA GLY 9 2HA GLY 9 5.283 -6.287 -1.102 53 2HA GLY 9 1HA GLY 9 6.489 -6.908 0.023 54 H SER 10 H SER 10 2.977 -6.143 -0.068 55 HA SER 10 HA SER 10 2.340 -8.761 1.021 56 1HB SER 10 2HB SER 10 1.650 -7.946 3.171 57 2HB SER 10 1HB SER 10 3.286 -7.367 2.906 58 HG SER 10 HG SER 10 2.316 -5.536 3.414 59 H GLY 11 H GLY 11 0.004 -7.218 2.373 60 1HA GLY 11 2HA GLY 11 -1.520 -6.328 -0.005 61 2HA GLY 11 1HA GLY 11 -2.177 -7.664 0.943 62 H LYS 12 H LYS 12 -3.223 -4.879 0.554 63 HA LYS 12 HA LYS 12 -4.344 -3.288 1.878 64 1HB LYS 12 2HB LYS 12 -3.704 -5.429 3.908 65 2HB LYS 12 1HB LYS 12 -4.668 -4.009 4.298 66 1HG LYS 12 2HG LYS 12 -6.001 -4.717 2.121 67 2HG LYS 12 1HG LYS 12 -5.326 -6.304 2.494 68 1HD LYS 12 2HD LYS 12 -6.799 -4.607 4.523 69 2HD LYS 12 1HD LYS 12 -7.580 -5.853 3.548 70 1HE LYS 12 2HE LYS 12 -5.851 -7.494 4.439 71 2HE LYS 12 1HE LYS 12 -5.363 -6.229 5.586 72 1HZ LYS 12 1HZ LYS 12 -7.046 -7.036 6.815 73 2HZ LYS 12 2HZ LYS 12 -7.800 -7.794 5.495 74 3HZ LYS 12 3HZ LYS 12 -8.033 -6.134 5.773 75 H LYS 13 H LYS 13 -1.677 -4.494 3.838 76 HA LYS 13 HA LYS 13 -0.781 -2.579 5.402 77 1HB LYS 13 2HB LYS 13 0.595 -4.460 4.970 78 2HB LYS 13 1HB LYS 13 0.742 -4.036 3.265 79 1HG LYS 13 2HG LYS 13 2.805 -3.439 4.415 80 2HG LYS 13 1HG LYS 13 1.966 -1.968 3.924 81 1HD LYS 13 2HD LYS 13 2.567 -1.525 6.159 82 2HD LYS 13 1HD LYS 13 0.889 -2.051 6.286 83 1HE LYS 13 2HE LYS 13 1.826 -4.423 6.654 84 2HE LYS 13 1HE LYS 13 3.390 -3.630 6.922 85 1HZ LYS 13 1HZ LYS 13 2.581 -2.437 8.715 86 2HZ LYS 13 2HZ LYS 13 1.811 -3.937 8.920 87 3HZ LYS 13 3HZ LYS 13 0.960 -2.626 8.257 88 H TYR 14 H TYR 14 0.525 -2.328 2.172 89 HA TYR 14 HA TYR 14 1.499 0.204 2.060 90 1HB TYR 14 2HB TYR 14 1.233 -1.552 0.271 91 2HB TYR 14 1HB TYR 14 -0.397 -0.941 0.012 92 HD1 TYR 14 HD1 TYR 14 2.830 -0.749 -1.244 93 HD2 TYR 14 HD2 TYR 14 -0.398 1.833 -0.064 94 HE1 TYR 14 HE1 TYR 14 3.748 1.063 -2.662 95 HE2 TYR 14 HE2 TYR 14 0.528 3.639 -1.474 96 HH TYR 14 HH TYR 14 2.353 4.308 -2.642 97 H LYS 15 H LYS 15 -1.980 -0.492 1.424 98 HA LYS 15 HA LYS 15 -2.933 2.108 1.139 99 1HB LYS 15 2HB LYS 15 -4.073 -0.281 2.617 100 2HB LYS 15 1HB LYS 15 -5.020 1.158 2.244 101 1HG LYS 15 2HG LYS 15 -3.780 -0.812 0.318 102 2HG LYS 15 1HG LYS 15 -5.472 -0.340 0.458 103 1HD LYS 15 2HD LYS 15 -4.648 2.043 -0.140 104 2HD LYS 15 1HD LYS 15 -3.171 1.243 -0.680 105 1HE LYS 15 2HE LYS 15 -4.645 -0.269 -2.111 106 2HE LYS 15 1HE LYS 15 -5.984 0.833 -1.735 107 1HZ LYS 15 1HZ LYS 15 -3.363 1.796 -2.730 108 2HZ LYS 15 2HZ LYS 15 -4.830 2.650 -2.649 109 3HZ LYS 15 3HZ LYS 15 -4.633 1.398 -3.781 110 H GLN 16 H GLN 16 -2.381 0.346 4.187 111 HA GLN 16 HA GLN 16 -2.982 2.679 5.848 112 1HB GLN 16 2HB GLN 16 -1.617 0.055 6.532 113 2HB GLN 16 1HB GLN 16 -2.464 1.128 7.645 114 1HG GLN 16 2HG GLN 16 -3.998 0.131 5.287 115 2HG GLN 16 1HG GLN 16 -3.652 -1.025 6.574 116 1HE2 GLN 16 1HE2 GLN 16 -3.989 0.211 8.911 117 2HE2 GLN 16 2HE2 GLN 16 -5.490 0.996 9.035 118 H CYS 17 H CYS 17 -0.223 1.487 4.163 119 HA CYS 17 HA CYS 17 1.673 2.969 5.928 120 1HB CYS 17 2HB CYS 17 2.295 0.705 5.456 121 2HB CYS 17 1HB CYS 17 1.926 0.892 3.742 122 H HIS 18 H HIS 18 1.422 2.451 2.390 123 HA HIS 18 HA HIS 18 2.305 5.278 2.005 124 1HB HIS 18 2HB HIS 18 2.449 2.726 0.407 125 2HB HIS 18 1HB HIS 18 2.770 4.292 -0.341 126 HD1 HIS 18 HD1 HIS 18 5.239 2.940 -0.507 127 HD2 HIS 18 HD2 HIS 18 4.088 4.482 3.192 128 HE1 HIS 18 HE1 HIS 18 7.342 3.082 0.897 129 H GLY 19 H GLY 19 -0.584 3.796 2.242 130 1HA GLY 19 2HA GLY 19 -1.725 5.030 -0.218 131 2HA GLY 19 1HA GLY 19 -2.545 3.839 0.786 132 H ARG 20 H ARG 20 -1.331 5.656 3.109 133 HA ARG 20 HA ARG 20 -2.331 7.247 4.556 134 1HB ARG 20 2HB ARG 20 -1.352 8.575 2.652 135 2HB ARG 20 1HB ARG 20 -2.935 8.538 1.876 136 1HG ARG 20 2HG ARG 20 -3.827 9.513 4.105 137 2HG ARG 20 1HG ARG 20 -2.139 9.892 4.451 138 1HD ARG 20 2HD ARG 20 -2.731 11.850 3.353 139 2HD ARG 20 1HD ARG 20 -2.285 10.875 1.938 140 HE ARG 20 HE ARG 20 -4.927 10.188 2.382 141 1HH1 ARG 20 1HH2 ARG 20 -5.231 12.941 3.551 142 2HH1 ARG 20 2HH2 ARG 20 -5.654 13.878 2.158 143 1HH2 ARG 20 1HH1 ARG 20 -4.601 11.472 -0.108 144 2HH2 ARG 20 2HH1 ARG 20 -5.297 13.046 0.085 145 H LEU 21 H LEU 21 -4.050 5.063 3.954 146 HA LEU 21 HA LEU 21 -6.714 6.362 3.526 147 1HB LEU 21 2HB LEU 21 -5.863 4.460 2.060 148 2HB LEU 21 1HB LEU 21 -5.976 3.424 3.483 149 HG LEU 21 HG LEU 21 -8.430 4.622 3.516 150 1HD1 LEU 21 1HD1 LEU 21 -9.281 4.945 1.361 151 2HD1 LEU 21 2HD1 LEU 21 -8.020 3.967 0.610 152 3HD1 LEU 21 3HD1 LEU 21 -7.647 5.587 1.199 153 1HD2 LEU 21 1HD2 LEU 21 -8.890 2.416 3.571 154 2HD2 LEU 21 2HD2 LEU 21 -7.294 2.053 2.916 155 3HD2 LEU 21 3HD2 LEU 21 -8.650 2.340 1.826 156 H GLN 22 HN GLN 22 -5.865 6.934 6.011 157 HA GLN 22 HA GLN 22 -6.428 4.837 7.963 158 1HB GLN 22 2HB GLN 22 -5.142 7.315 7.855 159 2HB GLN 22 1HB GLN 22 -6.538 7.604 8.893 160 1HG GLN 22 2HG GLN 22 -5.883 5.956 10.443 161 2HG GLN 22 1HG GLN 22 -4.796 5.178 9.293 162 1HE2 GLN 22 1HE2 GLN 22 -5.107 7.856 11.567 163 2HE2 GLN 22 2HE2 GLN 22 -3.486 8.353 11.488 Start of MODEL 18 1 1H GLY 1 1HT GLY 1 -7.008 -5.567 -6.245 2 2H GLY 1 2HT GLY 1 -7.979 -5.607 -4.853 3 3H GLY 1 3HT GLY 1 -6.826 -6.824 -5.122 4 1HA GLY 1 2HA GLY 1 -5.682 -4.196 -5.129 5 2HA GLY 1 1HA GLY 1 -6.455 -4.610 -3.600 6 H ARG 2 H ARG 2 -5.078 -5.559 -2.195 7 HA ARG 2 HA ARG 2 -3.316 -6.901 -1.369 8 1HB ARG 2 2HB ARG 2 -3.658 -8.283 -4.049 9 2HB ARG 2 1HB ARG 2 -3.016 -8.991 -2.566 10 1HG ARG 2 2HG ARG 2 -5.692 -7.790 -2.267 11 2HG ARG 2 1HG ARG 2 -5.636 -9.171 -3.361 12 1HD ARG 2 2HD ARG 2 -4.721 -10.601 -1.657 13 2HD ARG 2 1HD ARG 2 -4.420 -9.221 -0.581 14 HE ARG 2 HE ARG 2 -7.028 -8.902 -0.826 15 1HH1 ARG 2 1HH1 ARG 2 -6.179 -11.910 -1.920 16 2HH1 ARG 2 2HH1 ARG 2 -7.085 -12.810 -0.748 17 1HH2 ARG 2 1HH2 ARG 2 -7.832 -10.039 1.196 18 2HH2 ARG 2 2HH2 ARG 2 -8.019 -11.751 1.013 19 H ASN 3 H ASN 3 -2.886 -4.596 -3.475 20 HA ASN 3 HA ASN 3 -0.214 -5.397 -4.521 21 1HB ASN 3 2HB ASN 3 -1.551 -2.736 -4.928 22 2HB ASN 3 1HB ASN 3 -0.498 -3.622 -6.028 23 1HD2 ASN 3 1HD2 ASN 3 -1.454 -5.267 -7.382 24 2HD2 ASN 3 2HD2 ASN 3 -3.133 -5.499 -7.480 25 H ASP 4 H ASP 4 0.841 -5.373 -2.379 26 HA ASP 4 HA ASP 4 1.139 -2.624 -1.224 27 1HB ASP 4 2HB ASP 4 1.317 -5.431 -0.250 28 2HB ASP 4 1HB ASP 4 2.172 -4.176 0.634 29 HA PRO 5 HA PRO 5 5.095 -3.759 -3.490 30 1HB PRO 5 2HB PRO 5 5.384 -1.276 -4.636 31 2HB PRO 5 1HB PRO 5 4.474 -2.596 -5.389 32 1HG PRO 5 2HG PRO 5 3.439 -0.334 -3.717 33 2HG PRO 5 1HG PRO 5 2.845 -0.920 -5.279 34 1HD PRO 5 2HD PRO 5 1.614 -1.652 -3.056 35 2HD PRO 5 1HD PRO 5 1.899 -2.843 -4.344 36 H CYS 6 H CYS 6 5.654 -0.400 -3.232 37 HA CYS 6 HA CYS 6 7.308 0.672 -1.915 38 1HB CYS 6 2HB CYS 6 6.141 1.280 0.118 39 2HB CYS 6 1HB CYS 6 4.939 0.975 -1.100 40 HA PRO 7 HA PRO 7 9.645 -2.248 0.518 41 1HB PRO 7 2HB PRO 7 10.055 -1.244 3.007 42 2HB PRO 7 1HB PRO 7 10.721 -0.480 1.551 43 1HG PRO 7 2HG PRO 7 8.615 0.434 3.297 44 2HG PRO 7 1HG PRO 7 9.482 1.312 2.037 45 1HD PRO 7 2HD PRO 7 6.855 0.049 1.932 46 2HD PRO 7 1HD PRO 7 7.618 1.175 0.787 47 H CYS 8 H CYS 8 6.622 -2.505 0.837 48 HA CYS 8 HA CYS 8 6.559 -3.889 3.452 49 1HB CYS 8 2HB CYS 8 4.392 -2.881 1.607 50 2HB CYS 8 1HB CYS 8 4.070 -3.776 3.086 51 H GLY 9 H GLY 9 5.402 -4.352 0.080 52 1HA GLY 9 2HA GLY 9 5.114 -6.334 -1.156 53 2HA GLY 9 1HA GLY 9 6.359 -7.038 -0.122 54 H SER 10 H SER 10 2.874 -6.207 -0.073 55 HA SER 10 HA SER 10 2.205 -8.815 1.017 56 1HB SER 10 2HB SER 10 1.522 -7.926 3.185 57 2HB SER 10 1HB SER 10 3.225 -7.588 2.913 58 HG SER 10 HG SER 10 2.785 -5.521 2.814 59 H GLY 11 H GLY 11 -0.039 -7.116 2.469 60 1HA GLY 11 2HA GLY 11 -1.583 -6.132 0.164 61 2HA GLY 11 1HA GLY 11 -2.248 -7.544 0.985 62 H LYS 12 H LYS 12 -2.993 -4.538 0.773 63 HA LYS 12 HA LYS 12 -4.214 -3.054 2.120 64 1HB LYS 12 2HB LYS 12 -3.997 -5.508 3.829 65 2HB LYS 12 1HB LYS 12 -4.696 -4.041 4.498 66 1HG LYS 12 2HG LYS 12 -6.573 -4.205 3.220 67 2HG LYS 12 1HG LYS 12 -5.676 -4.769 1.809 68 1HD LYS 12 2HD LYS 12 -5.977 -6.569 4.198 69 2HD LYS 12 1HD LYS 12 -7.299 -6.425 3.038 70 1HE LYS 12 2HE LYS 12 -4.547 -6.878 1.946 71 2HE LYS 12 1HE LYS 12 -5.388 -8.252 2.689 72 1HZ LYS 12 1HZ LYS 12 -6.672 -6.444 0.722 73 2HZ LYS 12 2HZ LYS 12 -7.249 -7.937 1.291 74 3HZ LYS 12 3HZ LYS 12 -5.892 -7.880 0.270 75 H LYS 13 H LYS 13 -1.101 -4.102 3.051 76 HA LYS 13 HA LYS 13 -0.727 -2.353 5.310 77 1HB LYS 13 2HB LYS 13 0.577 -4.335 5.176 78 2HB LYS 13 1HB LYS 13 1.026 -3.998 3.506 79 1HG LYS 13 2HG LYS 13 2.949 -3.260 4.490 80 2HG LYS 13 1HG LYS 13 2.025 -1.780 4.688 81 1HD LYS 13 2HD LYS 13 1.277 -2.624 6.935 82 2HD LYS 13 1HD LYS 13 2.387 -3.980 6.736 83 1HE LYS 13 2HE LYS 13 4.104 -2.693 7.455 84 2HE LYS 13 1HE LYS 13 3.789 -1.529 6.153 85 1HZ LYS 13 1HZ LYS 13 2.345 -1.679 8.746 86 2HZ LYS 13 2HZ LYS 13 1.979 -0.605 7.483 87 3HZ LYS 13 3HZ LYS 13 3.462 -0.484 8.303 88 H TYR 14 H TYR 14 -0.311 -2.094 1.902 89 HA TYR 14 HA TYR 14 1.323 0.295 1.938 90 1HB TYR 14 2HB TYR 14 1.134 -1.421 0.133 91 2HB TYR 14 1HB TYR 14 -0.494 -0.827 -0.191 92 HD1 TYR 14 HD1 TYR 14 -0.618 1.868 -0.388 93 HD2 TYR 14 HD2 TYR 14 2.877 -0.517 -1.140 94 HE1 TYR 14 HE1 TYR 14 0.358 3.711 -1.716 95 HE2 TYR 14 HE2 TYR 14 3.844 1.329 -2.478 96 HH TYR 14 HH TYR 14 3.567 3.869 -2.580 97 H LYS 15 H LYS 15 -2.134 -0.268 1.122 98 HA LYS 15 HA LYS 15 -2.910 2.391 0.810 99 1HB LYS 15 2HB LYS 15 -5.088 1.559 1.069 100 2HB LYS 15 1HB LYS 15 -4.191 0.095 0.682 101 1HG LYS 15 2HG LYS 15 -4.030 -0.470 3.054 102 2HG LYS 15 1HG LYS 15 -4.840 1.036 3.486 103 1HD LYS 15 2HD LYS 15 -6.121 -0.991 1.649 104 2HD LYS 15 1HD LYS 15 -6.306 -1.074 3.401 105 1HE LYS 15 2HE LYS 15 -7.791 0.653 3.421 106 2HE LYS 15 1HE LYS 15 -6.797 1.618 2.310 107 1HZ LYS 15 1HZ LYS 15 -7.587 0.412 0.464 108 2HZ LYS 15 2HZ LYS 15 -8.972 0.780 1.378 109 3HZ LYS 15 3HZ LYS 15 -8.303 -0.781 1.434 110 H GLN 16 H GLN 16 -2.443 0.535 3.811 111 HA GLN 16 HA GLN 16 -3.138 2.812 5.537 112 1HB GLN 16 2HB GLN 16 -1.637 0.303 6.311 113 2HB GLN 16 1HB GLN 16 -2.726 1.268 7.301 114 1HG GLN 16 2HG GLN 16 -3.944 0.130 4.859 115 2HG GLN 16 1HG GLN 16 -3.447 -1.051 6.063 116 1HE2 GLN 16 1HE2 GLN 16 -4.474 2.246 6.915 117 2HE2 GLN 16 2HE2 GLN 16 -5.907 1.780 7.695 118 H CYS 17 H CYS 17 -0.283 1.493 4.014 119 HA CYS 17 HA CYS 17 1.547 3.036 5.775 120 1HB CYS 17 2HB CYS 17 2.167 0.773 5.237 121 2HB CYS 17 1HB CYS 17 1.871 1.039 3.524 122 H HIS 18 H HIS 18 1.313 2.604 2.230 123 HA HIS 18 HA HIS 18 2.251 5.417 1.903 124 1HB HIS 18 2HB HIS 18 2.291 2.913 0.223 125 2HB HIS 18 1HB HIS 18 2.715 4.489 -0.447 126 HD1 HIS 18 HD1 HIS 18 4.098 1.680 1.401 127 HD2 HIS 18 HD2 HIS 18 4.967 5.744 1.080 128 HE1 HIS 18 HE1 HIS 18 6.447 1.981 2.289 129 H GLY 19 H GLY 19 -0.681 4.007 2.115 130 1HA GLY 19 2HA GLY 19 -1.794 5.283 -0.331 131 2HA GLY 19 1HA GLY 19 -2.662 4.165 0.722 132 H ARG 20 H ARG 20 -3.064 4.988 2.996 133 HA ARG 20 HA ARG 20 -2.937 7.784 3.636 134 1HB ARG 20 2HB ARG 20 -5.345 8.306 3.187 135 2HB ARG 20 1HB ARG 20 -4.441 7.961 1.713 136 1HG ARG 20 2HG ARG 20 -5.613 6.058 1.295 137 2HG ARG 20 1HG ARG 20 -5.620 5.581 2.994 138 1HD ARG 20 2HD ARG 20 -7.868 6.083 2.767 139 2HD ARG 20 1HD ARG 20 -7.280 7.718 3.129 140 HE ARG 20 HE ARG 20 -7.729 6.680 0.357 141 1HH1 ARG 20 1HH1 ARG 20 -8.627 8.985 2.602 142 2HH1 ARG 20 2HH1 ARG 20 -8.469 10.345 1.543 143 1HH2 ARG 20 1HH2 ARG 20 -6.972 8.526 -0.999 144 2HH2 ARG 20 2HH2 ARG 20 -7.533 10.085 -0.497 145 H LEU 21 H LEU 21 -3.974 8.214 5.699 146 HA LEU 21 HA LEU 21 -4.324 5.827 7.358 147 1HB LEU 21 2HB LEU 21 -3.558 8.519 7.643 148 2HB LEU 21 1HB LEU 21 -5.055 8.364 8.566 149 HG LEU 21 HG LEU 21 -3.730 6.064 9.267 150 1HD1 LEU 21 1HD1 LEU 21 -1.777 7.558 8.006 151 2HD1 LEU 21 2HD1 LEU 21 -1.475 6.297 9.201 152 3HD1 LEU 21 3HD1 LEU 21 -1.551 7.987 9.701 153 1HD2 LEU 21 1HD2 LEU 21 -4.653 7.208 11.041 154 2HD2 LEU 21 2HD2 LEU 21 -4.106 8.776 10.450 155 3HD2 LEU 21 3HD2 LEU 21 -2.975 7.698 11.268 156 H GLN 22 HN GLN 22 -6.298 5.050 6.126 157 HA GLN 22 HA GLN 22 -8.751 6.354 5.855 158 1HB GLN 22 2HB GLN 22 -8.063 4.024 5.148 159 2HB GLN 22 1HB GLN 22 -8.329 3.507 6.814 160 1HG GLN 22 2HG GLN 22 -10.654 4.879 6.240 161 2HG GLN 22 1HG GLN 22 -10.286 4.092 4.704 162 1HE2 GLN 22 1HE2 GLN 22 -12.189 3.537 7.229 163 2HE2 GLN 22 2HE2 GLN 22 -12.025 1.859 7.417 Start of MODEL 19 1 1H GLY 1 1HT GLY 1 1.447 -9.981 -6.068 2 2H GLY 1 2HT GLY 1 0.692 -11.001 -7.197 3 3H GLY 1 3HT GLY 1 1.840 -11.630 -6.112 4 1HA GLY 1 2HA GLY 1 -0.907 -11.517 -5.777 5 2HA GLY 1 1HA GLY 1 0.299 -12.020 -4.590 6 H ARG 2 H ARG 2 -2.257 -10.118 -4.707 7 HA ARG 2 HA ARG 2 -2.939 -8.221 -3.462 8 1HB ARG 2 2HB ARG 2 -0.266 -8.671 -2.098 9 2HB ARG 2 1HB ARG 2 -1.700 -7.917 -1.401 10 1HG ARG 2 2HG ARG 2 -2.197 -10.608 -2.477 11 2HG ARG 2 1HG ARG 2 -1.039 -10.584 -1.148 12 1HD ARG 2 2HD ARG 2 -2.923 -8.900 -0.149 13 2HD ARG 2 1HD ARG 2 -3.943 -9.974 -1.126 14 HE ARG 2 HE ARG 2 -2.295 -10.797 1.184 15 1HH1 ARG 2 1HH1 ARG 2 -3.748 -11.759 -1.776 16 2HH1 ARG 2 2HH1 ARG 2 -4.206 -13.329 -1.202 17 1HH2 ARG 2 1HH2 ARG 2 -3.056 -12.776 2.023 18 2HH2 ARG 2 2HH2 ARG 2 -3.818 -13.903 0.950 19 H ASN 3 H ASN 3 -2.093 -5.879 -2.883 20 HA ASN 3 HA ASN 3 -0.026 -5.087 -4.915 21 1HB ASN 3 2HB ASN 3 -2.062 -3.085 -4.212 22 2HB ASN 3 1HB ASN 3 -1.434 -3.539 -5.794 23 1HD2 ASN 3 1HD2 ASN 3 -2.332 -5.613 -6.757 24 2HD2 ASN 3 2HD2 ASN 3 -3.921 -6.066 -6.368 25 H ASP 4 H ASP 4 0.908 -5.505 -2.368 26 HA ASP 4 HA ASP 4 0.982 -2.765 -1.141 27 1HB ASP 4 2HB ASP 4 1.412 -5.557 -0.130 28 2HB ASP 4 1HB ASP 4 1.894 -4.152 0.811 29 HA PRO 5 HA PRO 5 4.960 -3.769 -3.419 30 1HB PRO 5 2HB PRO 5 5.130 -1.317 -4.649 31 2HB PRO 5 1HB PRO 5 4.250 -2.691 -5.331 32 1HG PRO 5 2HG PRO 5 3.177 -0.413 -3.711 33 2HG PRO 5 1HG PRO 5 2.572 -1.072 -5.240 34 1HD PRO 5 2HD PRO 5 1.417 -1.763 -2.961 35 2HD PRO 5 1HD PRO 5 1.707 -2.983 -4.223 36 H CYS 6 H CYS 6 5.507 -0.424 -3.315 37 HA CYS 6 HA CYS 6 7.177 0.691 -2.070 38 1HB CYS 6 2HB CYS 6 6.049 1.407 -0.034 39 2HB CYS 6 1HB CYS 6 4.838 1.110 -1.251 40 HA PRO 7 HA PRO 7 9.496 -2.159 0.469 41 1HB PRO 7 2HB PRO 7 9.900 -1.131 2.945 42 2HB PRO 7 1HB PRO 7 10.576 -0.386 1.484 43 1HG PRO 7 2HG PRO 7 8.454 0.546 3.206 44 2HG PRO 7 1HG PRO 7 9.355 1.419 1.967 45 1HD PRO 7 2HD PRO 7 6.713 0.213 1.810 46 2HD PRO 7 1HD PRO 7 7.532 1.294 0.660 47 H CYS 8 H CYS 8 6.445 -2.321 0.821 48 HA CYS 8 HA CYS 8 6.311 -3.654 3.448 49 1HB CYS 8 2HB CYS 8 4.255 -2.737 1.439 50 2HB CYS 8 1HB CYS 8 3.826 -3.661 2.871 51 H GLY 9 H GLY 9 5.413 -4.303 0.031 52 1HA GLY 9 2HA GLY 9 5.206 -6.339 -1.128 53 2HA GLY 9 1HA GLY 9 6.474 -6.931 -0.056 54 H SER 10 H SER 10 2.943 -6.447 -0.233 55 HA SER 10 HA SER 10 2.362 -9.010 0.893 56 1HB SER 10 2HB SER 10 1.939 -8.392 3.107 57 2HB SER 10 1HB SER 10 3.413 -7.515 2.745 58 HG SER 10 HG SER 10 2.101 -5.702 2.277 59 H GLY 11 H GLY 11 0.114 -7.429 2.428 60 1HA GLY 11 2HA GLY 11 -1.501 -6.514 0.118 61 2HA GLY 11 1HA GLY 11 -2.145 -7.808 1.124 62 H LYS 12 H LYS 12 -3.111 -4.992 0.700 63 HA LYS 12 HA LYS 12 -4.261 -3.446 2.072 64 1HB LYS 12 2HB LYS 12 -3.165 -4.990 4.418 65 2HB LYS 12 1HB LYS 12 -4.656 -4.060 4.337 66 1HG LYS 12 2HG LYS 12 -5.818 -5.782 3.440 67 2HG LYS 12 1HG LYS 12 -4.519 -6.197 2.322 68 1HD LYS 12 2HD LYS 12 -4.976 -7.987 4.019 69 2HD LYS 12 1HD LYS 12 -3.320 -7.380 4.074 70 1HE LYS 12 2HE LYS 12 -3.586 -6.596 6.189 71 2HE LYS 12 1HE LYS 12 -5.137 -5.834 5.783 72 1HZ LYS 12 1HZ LYS 12 -5.267 -7.775 7.361 73 2HZ LYS 12 2HZ LYS 12 -4.813 -8.768 6.059 74 3HZ LYS 12 3HZ LYS 12 -6.260 -7.879 5.990 75 H LYS 13 H LYS 13 -1.443 -4.341 3.943 76 HA LYS 13 HA LYS 13 -0.453 -2.355 5.260 77 1HB LYS 13 2HB LYS 13 1.137 -3.401 2.922 78 2HB LYS 13 1HB LYS 13 1.792 -2.773 4.430 79 1HG LYS 13 2HG LYS 13 0.096 -5.262 4.107 80 2HG LYS 13 1HG LYS 13 1.815 -5.196 4.473 81 1HD LYS 13 2HD LYS 13 1.074 -3.715 6.498 82 2HD LYS 13 1HD LYS 13 -0.510 -4.440 6.222 83 1HE LYS 13 2HE LYS 13 0.304 -6.642 6.642 84 2HE LYS 13 1HE LYS 13 1.997 -6.120 6.512 85 1HZ LYS 13 1HZ LYS 13 0.936 -6.321 8.848 86 2HZ LYS 13 2HZ LYS 13 0.195 -4.841 8.464 87 3HZ LYS 13 3HZ LYS 13 1.890 -4.964 8.492 88 H TYR 14 H TYR 14 0.580 -2.020 1.949 89 HA TYR 14 HA TYR 14 1.345 0.564 1.808 90 1HB TYR 14 2HB TYR 14 1.095 -1.250 0.038 91 2HB TYR 14 1HB TYR 14 -0.544 -0.638 -0.189 92 HD1 TYR 14 HD1 TYR 14 -0.646 2.064 -0.282 93 HD2 TYR 14 HD2 TYR 14 2.757 -0.341 -1.325 94 HE1 TYR 14 HE1 TYR 14 0.278 3.946 -1.592 95 HE2 TYR 14 HE2 TYR 14 3.680 1.540 -2.641 96 HH TYR 14 HH TYR 14 2.064 3.963 -3.771 97 H LYS 15 H LYS 15 -2.084 -0.298 1.126 98 HA LYS 15 HA LYS 15 -3.188 2.229 0.928 99 1HB LYS 15 2HB LYS 15 -4.057 -0.408 2.020 100 2HB LYS 15 1HB LYS 15 -5.095 0.973 2.369 101 1HG LYS 15 2HG LYS 15 -4.163 0.846 -0.422 102 2HG LYS 15 1HG LYS 15 -5.200 -0.499 0.055 103 1HD LYS 15 2HD LYS 15 -6.443 1.731 1.173 104 2HD LYS 15 1HD LYS 15 -5.900 2.296 -0.405 105 1HE LYS 15 2HE LYS 15 -7.105 -0.401 -0.457 106 2HE LYS 15 1HE LYS 15 -8.228 0.898 -0.010 107 1HZ LYS 15 1HZ LYS 15 -7.702 0.412 -2.515 108 2HZ LYS 15 2HZ LYS 15 -6.331 1.362 -2.200 109 3HZ LYS 15 3HZ LYS 15 -7.885 2.006 -1.964 110 H GLN 16 H GLN 16 -2.634 0.442 3.974 111 HA GLN 16 HA GLN 16 -3.296 2.772 5.633 112 1HB GLN 16 2HB GLN 16 -1.938 0.162 6.372 113 2HB GLN 16 1HB GLN 16 -2.863 1.217 7.435 114 1HG GLN 16 2HG GLN 16 -4.132 0.000 4.986 115 2HG GLN 16 1HG GLN 16 -4.040 -0.897 6.500 116 1HE2 GLN 16 1HE2 GLN 16 -6.581 -0.508 5.986 117 2HE2 GLN 16 2HE2 GLN 16 -7.249 0.837 6.777 118 H CYS 17 H CYS 17 -0.482 1.533 4.062 119 HA CYS 17 HA CYS 17 1.371 3.013 5.868 120 1HB CYS 17 2HB CYS 17 2.040 0.781 5.349 121 2HB CYS 17 1HB CYS 17 1.641 0.979 3.643 122 H HIS 18 H HIS 18 1.330 2.560 2.322 123 HA HIS 18 HA HIS 18 2.144 5.406 2.001 124 1HB HIS 18 2HB HIS 18 2.198 2.895 0.330 125 2HB HIS 18 1HB HIS 18 2.472 4.477 -0.408 126 HD1 HIS 18 HD1 HIS 18 4.264 1.805 1.161 127 HD2 HIS 18 HD2 HIS 18 4.621 5.955 1.189 128 HE1 HIS 18 HE1 HIS 18 6.600 2.319 1.973 129 H GLY 19 H GLY 19 -0.729 3.910 2.286 130 1HA GLY 19 2HA GLY 19 -1.982 5.220 -0.067 131 2HA GLY 19 1HA GLY 19 -2.770 4.038 0.984 132 H ARG 20 H ARG 20 -0.875 6.634 2.332 133 HA ARG 20 HA ARG 20 -1.508 8.552 3.570 134 1HB ARG 20 2HB ARG 20 -3.457 8.182 1.477 135 2HB ARG 20 1HB ARG 20 -4.273 8.753 2.932 136 1HG ARG 20 2HG ARG 20 -3.587 10.816 2.296 137 2HG ARG 20 1HG ARG 20 -1.997 10.315 2.873 138 1HD ARG 20 2HD ARG 20 -2.419 9.263 0.215 139 2HD ARG 20 1HD ARG 20 -2.691 11.017 0.218 140 HE ARG 20 HE ARG 20 -0.393 10.524 1.801 141 1HH1 ARG 20 1HH2 ARG 20 0.062 8.510 -0.414 142 2HH1 ARG 20 2HH2 ARG 20 0.956 9.452 -1.561 143 1HH2 ARG 20 1HH1 ARG 20 0.109 12.492 -0.120 144 2HH2 ARG 20 2HH1 ARG 20 0.983 11.708 -1.394 145 H LEU 21 H LEU 21 -3.049 9.115 5.439 146 HA LEU 21 HA LEU 21 -4.449 6.728 6.544 147 1HB LEU 21 2HB LEU 21 -3.174 7.403 8.751 148 2HB LEU 21 1HB LEU 21 -2.348 6.428 7.537 149 HG LEU 21 HG LEU 21 -1.384 8.525 6.569 150 1HD1 LEU 21 1HD1 LEU 21 -3.066 9.690 8.742 151 2HD1 LEU 21 2HD1 LEU 21 -2.704 10.327 7.139 152 3HD1 LEU 21 3HD1 LEU 21 -1.506 10.449 8.427 153 1HD2 LEU 21 1HD2 LEU 21 0.230 7.619 7.928 154 2HD2 LEU 21 2HD2 LEU 21 -0.851 7.524 9.319 155 3HD2 LEU 21 3HD2 LEU 21 -0.097 9.060 8.891 156 H GLN 22 HN GLN 22 -5.652 9.068 5.536 157 HA GLN 22 HA GLN 22 -7.374 9.811 7.686 158 1HB GLN 22 2HB GLN 22 -6.396 11.683 8.592 159 2HB GLN 22 1HB GLN 22 -4.920 10.911 8.024 160 1HG GLN 22 2HG GLN 22 -5.083 12.206 5.904 161 2HG GLN 22 1HG GLN 22 -6.514 13.020 6.538 162 1HE2 GLN 22 1HE2 GLN 22 -6.148 14.195 8.716 163 2HE2 GLN 22 2HE2 GLN 22 -4.639 14.934 8.954 Start of MODEL 20 1 1H GLY 1 1HT GLY 1 -6.645 -9.797 -3.835 2 2H GLY 1 2HT GLY 1 -7.533 -9.691 -5.280 3 3H GLY 1 3HT GLY 1 -8.207 -9.137 -3.822 4 1HA GLY 1 2HA GLY 1 -6.281 -7.858 -5.595 5 2HA GLY 1 1HA GLY 1 -7.547 -7.137 -4.598 6 H ARG 2 H ARG 2 -4.240 -8.300 -4.620 7 HA ARG 2 HA ARG 2 -3.815 -6.911 -1.998 8 1HB ARG 2 2HB ARG 2 -2.939 -9.655 -2.936 9 2HB ARG 2 1HB ARG 2 -2.195 -8.849 -1.555 10 1HG ARG 2 2HG ARG 2 -3.859 -9.676 -0.279 11 2HG ARG 2 1HG ARG 2 -4.963 -8.601 -1.138 12 1HD ARG 2 2HD ARG 2 -5.996 -10.425 -1.993 13 2HD ARG 2 1HD ARG 2 -4.492 -10.842 -2.840 14 HE ARG 2 HE ARG 2 -5.305 -11.862 -0.167 15 1HH1 ARG 2 1HH2 ARG 2 -2.340 -11.071 -1.232 16 2HH1 ARG 2 2HH2 ARG 2 -1.719 -12.679 -1.399 17 1HH2 ARG 2 1HH1 ARG 2 -4.811 -14.200 -1.042 18 2HH2 ARG 2 2HH1 ARG 2 -3.115 -14.448 -1.290 19 H ASN 3 H ASN 3 -2.581 -5.156 -2.702 20 HA ASN 3 HA ASN 3 -0.085 -5.806 -4.222 21 1HB ASN 3 2HB ASN 3 -1.640 -3.299 -4.761 22 2HB ASN 3 1HB ASN 3 -0.519 -4.156 -5.815 23 1HD2 ASN 3 1HD2 ASN 3 -1.491 -5.397 -7.420 24 2HD2 ASN 3 2HD2 ASN 3 -3.082 -5.987 -7.368 25 H ASP 4 H ASP 4 0.959 -5.560 -2.075 26 HA ASP 4 HA ASP 4 1.066 -2.699 -1.166 27 1HB ASP 4 2HB ASP 4 1.453 -5.370 0.159 28 2HB ASP 4 1HB ASP 4 2.101 -3.911 0.894 29 HA PRO 5 HA PRO 5 5.018 -3.842 -3.405 30 1HB PRO 5 2HB PRO 5 5.164 -1.430 -4.720 31 2HB PRO 5 1HB PRO 5 4.257 -2.819 -5.339 32 1HG PRO 5 2HG PRO 5 3.235 -0.511 -3.716 33 2HG PRO 5 1HG PRO 5 2.597 -1.159 -5.236 34 1HD PRO 5 2HD PRO 5 1.458 -1.869 -2.979 35 2HD PRO 5 1HD PRO 5 1.793 -3.107 -4.211 36 H CYS 6 H CYS 6 5.539 -0.490 -3.419 37 HA CYS 6 HA CYS 6 7.224 0.690 -2.256 38 1HB CYS 6 2HB CYS 6 6.120 1.471 -0.232 39 2HB CYS 6 1HB CYS 6 4.893 1.107 -1.415 40 HA PRO 7 HA PRO 7 9.642 -1.998 0.371 41 1HB PRO 7 2HB PRO 7 10.045 -0.862 2.800 42 2HB PRO 7 1HB PRO 7 10.695 -0.161 1.305 43 1HG PRO 7 2HG PRO 7 8.561 0.789 3.009 44 2HG PRO 7 1HG PRO 7 9.439 1.636 1.735 45 1HD PRO 7 2HD PRO 7 6.822 0.382 1.638 46 2HD PRO 7 1HD PRO 7 7.620 1.423 0.438 47 H CYS 8 H CYS 8 6.603 -2.215 0.755 48 HA CYS 8 HA CYS 8 6.551 -3.446 3.436 49 1HB CYS 8 2HB CYS 8 4.414 -2.597 1.486 50 2HB CYS 8 1HB CYS 8 4.060 -3.438 2.987 51 H GLY 9 H GLY 9 5.334 -4.194 0.136 52 1HA GLY 9 2HA GLY 9 5.131 -6.269 -0.959 53 2HA GLY 9 1HA GLY 9 6.365 -6.879 0.145 54 H SER 10 H SER 10 2.883 -6.329 -0.204 55 HA SER 10 HA SER 10 2.283 -8.692 1.353 56 1HB SER 10 2HB SER 10 1.264 -7.412 3.201 57 2HB SER 10 1HB SER 10 2.990 -7.096 3.063 58 HG SER 10 HG SER 10 0.811 -5.448 2.607 59 H GLY 11 H GLY 11 -0.232 -6.919 2.184 60 1HA GLY 11 2HA GLY 11 -1.556 -6.976 -0.487 61 2HA GLY 11 1HA GLY 11 -2.311 -7.763 0.893 62 H LYS 12 H LYS 12 -2.505 -6.131 2.891 63 HA LYS 12 HA LYS 12 -3.873 -3.734 1.796 64 1HB LYS 12 2HB LYS 12 -3.920 -5.051 4.519 65 2HB LYS 12 1HB LYS 12 -4.989 -3.747 3.995 66 1HG LYS 12 2HG LYS 12 -6.117 -5.116 2.457 67 2HG LYS 12 1HG LYS 12 -4.805 -6.292 2.400 68 1HD LYS 12 2HD LYS 12 -6.462 -5.780 4.882 69 2HD LYS 12 1HD LYS 12 -6.837 -7.045 3.709 70 1HE LYS 12 2HE LYS 12 -5.085 -8.366 4.382 71 2HE LYS 12 1HE LYS 12 -4.022 -6.974 4.676 72 1HZ LYS 12 1HZ LYS 12 -6.259 -7.934 6.374 73 2HZ LYS 12 2HZ LYS 12 -5.539 -6.407 6.570 74 3HZ LYS 12 3HZ LYS 12 -4.619 -7.817 6.793 75 H LYS 13 H LYS 13 -1.265 -4.600 3.925 76 HA LYS 13 HA LYS 13 -0.632 -2.544 5.506 77 1HB LYS 13 2HB LYS 13 0.908 -4.347 5.081 78 2HB LYS 13 1HB LYS 13 1.124 -3.809 3.415 79 1HG LYS 13 2HG LYS 13 2.975 -2.794 4.296 80 2HG LYS 13 1HG LYS 13 1.815 -1.537 4.704 81 1HD LYS 13 2HD LYS 13 1.650 -2.253 6.947 82 2HD LYS 13 1HD LYS 13 2.347 -3.833 6.582 83 1HE LYS 13 2HE LYS 13 4.537 -2.855 6.207 84 2HE LYS 13 1HE LYS 13 3.874 -1.215 6.352 85 1HZ LYS 13 1HZ LYS 13 3.057 -1.874 8.591 86 2HZ LYS 13 2HZ LYS 13 4.752 -1.824 8.469 87 3HZ LYS 13 3HZ LYS 13 3.938 -3.315 8.449 88 H TYR 14 H TYR 14 0.610 -2.294 2.246 89 HA TYR 14 HA TYR 14 1.364 0.297 2.024 90 1HB TYR 14 2HB TYR 14 1.165 -1.536 0.285 91 2HB TYR 14 1HB TYR 14 -0.502 -1.017 0.057 92 HD1 TYR 14 HD1 TYR 14 -0.693 1.726 -0.092 93 HD2 TYR 14 HD2 TYR 14 2.719 -0.631 -1.213 94 HE1 TYR 14 HE1 TYR 14 0.116 3.581 -1.507 95 HE2 TYR 14 HE2 TYR 14 3.521 1.222 -2.639 96 HH TYR 14 HH TYR 14 1.565 3.948 -3.409 97 H LYS 15 H LYS 15 -2.066 -0.732 1.688 98 HA LYS 15 HA LYS 15 -3.210 1.805 1.275 99 1HB LYS 15 2HB LYS 15 -4.161 -0.579 2.903 100 2HB LYS 15 1HB LYS 15 -5.205 0.752 2.412 101 1HG LYS 15 2HG LYS 15 -4.528 0.269 0.018 102 2HG LYS 15 1HG LYS 15 -3.750 -1.200 0.612 103 1HD LYS 15 2HD LYS 15 -5.768 -2.196 1.207 104 2HD LYS 15 1HD LYS 15 -6.596 -0.649 1.383 105 1HE LYS 15 2HE LYS 15 -6.038 -0.496 -1.242 106 2HE LYS 15 1HE LYS 15 -6.120 -2.263 -1.080 107 1HZ LYS 15 1HZ LYS 15 -8.261 -2.170 -0.226 108 2HZ LYS 15 2HZ LYS 15 -8.302 -0.984 -1.440 109 3HZ LYS 15 3HZ LYS 15 -8.146 -0.531 0.190 110 H GLN 16 H GLN 16 -2.397 0.187 4.341 111 HA GLN 16 HA GLN 16 -3.134 2.521 5.968 112 1HB GLN 16 2HB GLN 16 -1.598 0.020 6.731 113 2HB GLN 16 1HB GLN 16 -2.569 1.043 7.787 114 1HG GLN 16 2HG GLN 16 -3.740 -0.440 5.423 115 2HG GLN 16 1HG GLN 16 -3.678 -1.127 7.043 116 1HE2 GLN 16 1HE2 GLN 16 -6.006 -1.052 7.347 117 2HE2 GLN 16 2HE2 GLN 16 -6.838 0.416 7.525 118 H CYS 17 H CYS 17 -0.367 1.435 4.251 119 HA CYS 17 HA CYS 17 1.508 3.016 5.951 120 1HB CYS 17 2HB CYS 17 2.254 0.800 5.459 121 2HB CYS 17 1HB CYS 17 1.757 0.928 3.774 122 H HIS 18 H HIS 18 1.098 2.482 2.433 123 HA HIS 18 HA HIS 18 1.798 5.354 1.998 124 1HB HIS 18 2HB HIS 18 2.036 2.806 0.404 125 2HB HIS 18 1HB HIS 18 2.246 4.386 -0.354 126 HD1 HIS 18 HD1 HIS 18 4.296 1.881 0.804 127 HD2 HIS 18 HD2 HIS 18 4.125 5.933 1.747 128 HE1 HIS 18 HE1 HIS 18 6.554 2.479 1.767 129 H GLY 19 H GLY 19 -0.950 3.662 2.369 130 1HA GLY 19 2HA GLY 19 -2.345 4.446 -0.087 131 2HA GLY 19 1HA GLY 19 -3.075 3.671 1.320 132 H ARG 20 H ARG 20 -2.068 5.628 3.245 133 HA ARG 20 HA ARG 20 -3.852 7.927 2.517 134 1HB ARG 20 2HB ARG 20 -3.994 6.106 4.576 135 2HB ARG 20 1HB ARG 20 -3.153 7.453 5.343 136 1HG ARG 20 2HG ARG 20 -5.129 8.507 5.558 137 2HG ARG 20 1HG ARG 20 -5.234 8.593 3.798 138 1HD ARG 20 2HD ARG 20 -6.094 6.118 3.985 139 2HD ARG 20 1HD ARG 20 -6.452 6.568 5.664 140 HE ARG 20 HE ARG 20 -7.480 8.115 3.312 141 1HH1 ARG 20 1HH2 ARG 20 -9.223 6.057 4.705 142 2HH1 ARG 20 2HH2 ARG 20 -10.128 7.058 5.790 143 1HH2 ARG 20 1HH1 ARG 20 -7.990 9.770 5.494 144 2HH2 ARG 20 2HH1 ARG 20 -9.428 9.157 6.242 145 H LEU 21 H LEU 21 -1.547 8.543 1.478 146 HA LEU 21 HA LEU 21 0.218 9.808 3.526 147 1HB LEU 21 2HB LEU 21 0.805 8.257 1.422 148 2HB LEU 21 1HB LEU 21 0.784 9.814 0.593 149 HG LEU 21 HG LEU 21 2.192 10.307 2.956 150 1HD1 LEU 21 1HD1 LEU 21 2.254 7.703 3.018 151 2HD1 LEU 21 2HD1 LEU 21 3.762 8.583 3.253 152 3HD1 LEU 21 3HD1 LEU 21 3.402 7.859 1.687 153 1HD2 LEU 21 1HD2 LEU 21 4.102 10.578 1.427 154 2HD2 LEU 21 2HD2 LEU 21 2.635 11.226 0.696 155 3HD2 LEU 21 3HD2 LEU 21 3.252 9.655 0.187 156 H GLN 22 HN GLN 22 -2.085 11.216 3.454 157 HA GLN 22 HA GLN 22 -1.668 13.458 1.512 158 1HB GLN 22 2HB GLN 22 -3.835 12.150 1.618 159 2HB GLN 22 1HB GLN 22 -4.068 12.795 3.244 160 1HG GLN 22 2HG GLN 22 -5.234 14.357 1.969 161 2HG GLN 22 1HG GLN 22 -3.644 15.115 2.065 162 1HE2 GLN 22 1HE2 GLN 22 -2.844 15.775 0.069 163 2HE2 GLN 22 2HE2 GLN 22 -3.255 15.082 -1.426
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