NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
458744 | 2kvh | 16797 | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLU 29 H1 GLU 29 3.039 -14.735 8.685 2 H2 GLU 29 H2 GLU 29 3.428 -13.721 9.992 3 H3 GLU 29 H3 GLU 29 4.464 -13.815 8.649 4 HA GLU 29 HA GLU 29 1.840 -13.094 7.837 5 HB2 GLU 29 HB2 GLU 29 3.114 -11.623 10.123 6 HB3 GLU 29 HB3 GLU 29 2.220 -10.711 8.906 7 HG2 GLU 29 HG2 GLU 29 0.204 -11.893 9.345 8 HG3 GLU 29 HG3 GLU 29 1.048 -13.148 10.253 9 H LYS 30 H LYS 30 2.082 -11.714 6.052 10 HA LYS 30 HA LYS 30 4.879 -11.330 5.151 11 HB2 LYS 30 HB2 LYS 30 3.049 -10.368 3.209 12 HB3 LYS 30 HB3 LYS 30 3.969 -11.873 3.164 13 HG2 LYS 30 HG2 LYS 30 2.201 -13.033 4.386 14 HG3 LYS 30 HG3 LYS 30 1.294 -11.529 4.550 15 HD2 LYS 30 HD2 LYS 30 1.098 -11.376 2.094 16 HD3 LYS 30 HD3 LYS 30 1.998 -12.884 1.930 17 HE2 LYS 30 HE2 LYS 30 0.031 -13.973 2.082 18 HE3 LYS 30 HE3 LYS 30 -0.041 -13.461 3.768 19 HZ1 LYS 30 HZ1 LYS 30 -1.174 -11.459 3.104 20 HZ2 LYS 30 HZ2 LYS 30 -2.015 -12.804 2.505 21 HZ3 LYS 30 HZ3 LYS 30 -1.043 -11.879 1.463 22 HA PRO 31 HA PRO 31 5.350 -6.986 5.584 23 HB2 PRO 31 HB2 PRO 31 4.947 -6.613 2.647 24 HB3 PRO 31 HB3 PRO 31 6.270 -6.048 3.685 25 HG2 PRO 31 HG2 PRO 31 6.545 -8.138 2.033 26 HG3 PRO 31 HG3 PRO 31 7.377 -8.043 3.593 27 HD2 PRO 31 HD2 PRO 31 5.099 -9.765 2.792 28 HD3 PRO 31 HD3 PRO 31 6.300 -10.008 4.078 29 H PHE 32 H PHE 32 4.228 -4.826 4.203 30 HA PHE 32 HA PHE 32 1.359 -5.155 4.918 31 HB2 PHE 32 HB2 PHE 32 3.283 -2.885 4.886 32 HB3 PHE 32 HB3 PHE 32 1.607 -2.506 4.488 33 HD1 PHE 32 HD1 PHE 32 -0.165 -3.790 6.081 34 HD2 PHE 32 HD2 PHE 32 3.874 -2.773 7.133 35 HE1 PHE 32 HE1 PHE 32 -0.764 -3.900 8.485 36 HE2 PHE 32 HE2 PHE 32 3.275 -2.883 9.537 37 HZ PHE 32 HZ PHE 32 0.956 -3.447 10.213 38 H SER 33 H SER 33 0.326 -5.932 3.097 39 HA SER 33 HA SER 33 0.954 -4.689 0.475 40 HB2 SER 33 HB2 SER 33 -0.927 -6.526 -0.122 41 HB3 SER 33 HB3 SER 33 0.781 -6.930 0.021 42 HG SER 33 HG SER 33 -0.883 -8.179 1.289 43 H CYS 34 H CYS 34 -1.027 -4.181 -0.921 44 HA CYS 34 HA CYS 34 -2.800 -2.430 0.629 45 HB2 CYS 34 HB2 CYS 34 -1.845 -1.748 -1.578 46 HB3 CYS 34 HB3 CYS 34 -2.795 -3.020 -2.346 47 H SER 35 H SER 35 -5.228 -2.511 -0.422 48 HA SER 35 HA SER 35 -6.217 -5.188 0.346 49 HB2 SER 35 HB2 SER 35 -7.695 -2.616 -0.286 50 HB3 SER 35 HB3 SER 35 -8.450 -4.101 0.286 51 HG SER 35 HG SER 35 -7.625 -3.785 2.228 52 H LEU 36 H LEU 36 -7.072 -2.898 -2.284 53 HA LEU 36 HA LEU 36 -7.501 -5.291 -4.026 54 HB2 LEU 36 HB2 LEU 36 -9.373 -3.498 -3.472 55 HB3 LEU 36 HB3 LEU 36 -8.551 -2.573 -4.729 56 HG LEU 36 HG LEU 36 -9.662 -5.380 -5.014 57 HD11 LEU 36 HD11 LEU 36 -10.664 -2.664 -5.609 58 HD12 LEU 36 HD12 LEU 36 -11.557 -4.165 -5.367 59 HD13 LEU 36 HD13 LEU 36 -10.825 -3.817 -6.933 60 HD21 LEU 36 HD21 LEU 36 -8.129 -3.590 -6.923 61 HD22 LEU 36 HD22 LEU 36 -9.026 -5.020 -7.436 62 HD23 LEU 36 HD23 LEU 36 -7.651 -5.186 -6.343 63 H CYS 37 H CYS 37 -5.333 -5.456 -4.750 64 HA CYS 37 HA CYS 37 -4.486 -4.433 -7.090 65 HB2 CYS 37 HB2 CYS 37 -2.977 -2.442 -6.324 66 HB3 CYS 37 HB3 CYS 37 -4.690 -2.142 -6.606 67 HA PRO 38 HA PRO 38 -1.172 -6.968 -5.506 68 HB2 PRO 38 HB2 PRO 38 0.240 -7.180 -7.836 69 HB3 PRO 38 HB3 PRO 38 -1.248 -8.091 -7.516 70 HG2 PRO 38 HG2 PRO 38 -0.838 -5.651 -9.160 71 HG3 PRO 38 HG3 PRO 38 -1.914 -7.032 -9.431 72 HD2 PRO 38 HD2 PRO 38 -2.760 -4.599 -8.437 73 HD3 PRO 38 HD3 PRO 38 -3.598 -6.138 -8.141 74 H GLN 39 H GLN 39 -0.583 -4.775 -4.337 75 HA GLN 39 HA GLN 39 2.172 -4.088 -5.198 76 HB2 GLN 39 HB2 GLN 39 1.823 -1.801 -5.360 77 HB3 GLN 39 HB3 GLN 39 0.279 -2.392 -5.974 78 HG2 GLN 39 HG2 GLN 39 -0.518 -2.303 -3.518 79 HG3 GLN 39 HG3 GLN 39 0.908 -1.306 -3.230 80 HE21 GLN 39 HE21 GLN 39 -2.262 -1.374 -4.761 81 HE22 GLN 39 HE22 GLN 39 -2.281 0.260 -5.219 82 H ARG 40 H ARG 40 3.333 -2.893 -3.408 83 HA ARG 40 HA ARG 40 2.118 -3.295 -0.727 84 HB2 ARG 40 HB2 ARG 40 4.957 -4.174 -1.167 85 HB3 ARG 40 HB3 ARG 40 3.819 -4.670 0.086 86 HG2 ARG 40 HG2 ARG 40 2.472 -5.848 -1.649 87 HG3 ARG 40 HG3 ARG 40 3.694 -5.423 -2.848 88 HD2 ARG 40 HD2 ARG 40 5.395 -6.574 -1.343 89 HD3 ARG 40 HD3 ARG 40 4.028 -7.196 -0.419 90 HE ARG 40 HE ARG 40 3.520 -7.842 -3.112 91 HH11 ARG 40 HH11 ARG 40 5.877 -8.433 -0.667 92 HH12 ARG 40 HH12 ARG 40 6.304 -10.000 -1.270 93 HH21 ARG 40 HH21 ARG 40 4.063 -9.885 -3.914 94 HH22 ARG 40 HH22 ARG 40 5.276 -10.822 -3.108 95 H SER 41 H SER 41 3.142 -1.984 0.917 96 HA SER 41 HA SER 41 4.961 0.122 -0.184 97 HB2 SER 41 HB2 SER 41 3.814 1.714 1.377 98 HB3 SER 41 HB3 SER 41 2.752 1.094 0.115 99 HG SER 41 HG SER 41 2.248 -0.591 1.780 100 H ARG 42 H ARG 42 6.388 1.093 1.455 101 HA ARG 42 HA ARG 42 7.130 -0.904 3.524 102 HB2 ARG 42 HB2 ARG 42 8.652 1.590 2.728 103 HB3 ARG 42 HB3 ARG 42 9.269 0.182 3.593 104 HG2 ARG 42 HG2 ARG 42 8.683 -1.196 1.540 105 HG3 ARG 42 HG3 ARG 42 8.393 0.328 0.700 106 HD2 ARG 42 HD2 ARG 42 10.648 0.995 0.878 107 HD3 ARG 42 HD3 ARG 42 10.982 -0.166 2.163 108 HE ARG 42 HE ARG 42 10.237 -1.318 -0.449 109 HH11 ARG 42 HH11 ARG 42 12.654 -0.359 1.815 110 HH12 ARG 42 HH12 ARG 42 13.881 -1.379 1.140 111 HH21 ARG 42 HH21 ARG 42 11.826 -2.656 -1.344 112 HH22 ARG 42 HH22 ARG 42 13.412 -2.678 -0.648 113 H ASP 43 H ASP 43 5.747 2.264 3.181 114 HA ASP 43 HA ASP 43 5.439 2.392 6.128 115 HB2 ASP 43 HB2 ASP 43 7.305 3.997 4.687 116 HB3 ASP 43 HB3 ASP 43 5.981 5.048 5.192 117 H PHE 44 H PHE 44 3.479 3.318 6.723 118 HA PHE 44 HA PHE 44 1.319 3.399 4.967 119 HB2 PHE 44 HB2 PHE 44 1.517 3.746 7.611 120 HB3 PHE 44 HB3 PHE 44 1.354 5.440 7.148 121 HD1 PHE 44 HD1 PHE 44 -0.148 2.175 6.040 122 HD2 PHE 44 HD2 PHE 44 -0.825 6.242 7.247 123 HE1 PHE 44 HE1 PHE 44 -2.588 1.859 5.737 124 HE2 PHE 44 HE2 PHE 44 -3.265 5.925 6.945 125 HZ PHE 44 HZ PHE 44 -4.147 3.734 6.189 126 H SER 45 H SER 45 3.695 5.922 5.616 127 HA SER 45 HA SER 45 2.453 8.165 4.495 128 HB2 SER 45 HB2 SER 45 4.504 9.003 4.897 129 HB3 SER 45 HB3 SER 45 5.125 7.372 5.135 130 HG SER 45 HG SER 45 5.201 9.028 2.901 131 H ALA 46 H ALA 46 4.425 5.742 2.733 132 HA ALA 46 HA ALA 46 3.681 6.835 0.145 133 HB1 ALA 46 HB1 ALA 46 5.601 5.023 1.097 134 HB2 ALA 46 HB2 ALA 46 5.344 5.496 -0.582 135 HB3 ALA 46 HB3 ALA 46 4.545 4.062 0.062 136 H MET 47 H MET 47 2.570 4.134 2.159 137 HA MET 47 HA MET 47 0.841 2.905 0.270 138 HB2 MET 47 HB2 MET 47 1.497 2.182 2.700 139 HB3 MET 47 HB3 MET 47 0.093 3.138 3.176 140 HG2 MET 47 HG2 MET 47 -1.235 1.818 1.447 141 HG3 MET 47 HG3 MET 47 0.158 0.742 1.330 142 HE1 MET 47 HE1 MET 47 -3.013 -0.592 3.162 143 HE2 MET 47 HE2 MET 47 -1.643 -1.588 2.652 144 HE3 MET 47 HE3 MET 47 -2.219 -0.282 1.620 145 H THR 48 H THR 48 0.458 5.797 2.233 146 HA THR 48 HA THR 48 -2.381 6.087 1.872 147 HB THR 48 HB THR 48 -1.880 8.531 2.380 148 HG1 THR 48 HG1 THR 48 0.115 9.129 2.301 149 HG21 THR 48 HG21 THR 48 -0.683 7.686 4.677 150 HG22 THR 48 HG22 THR 48 -1.326 6.164 4.062 151 HG23 THR 48 HG23 THR 48 -2.409 7.524 4.354 152 H LYS 49 H LYS 49 0.373 7.656 0.184 153 HA LYS 49 HA LYS 49 -1.115 9.075 -1.737 154 HB2 LYS 49 HB2 LYS 49 1.528 7.634 -2.137 155 HB3 LYS 49 HB3 LYS 49 0.884 8.894 -3.190 156 HG2 LYS 49 HG2 LYS 49 0.819 10.418 -1.170 157 HG3 LYS 49 HG3 LYS 49 1.708 9.174 -0.289 158 HD2 LYS 49 HD2 LYS 49 3.606 10.060 -1.117 159 HD3 LYS 49 HD3 LYS 49 3.101 9.486 -2.706 160 HE2 LYS 49 HE2 LYS 49 3.454 11.811 -3.006 161 HE3 LYS 49 HE3 LYS 49 1.705 11.648 -2.846 162 HZ1 LYS 49 HZ1 LYS 49 1.698 12.666 -0.855 163 HZ2 LYS 49 HZ2 LYS 49 3.148 13.348 -1.411 164 HZ3 LYS 49 HZ3 LYS 49 3.187 12.004 -0.373 165 H HIS 50 H HIS 50 -0.072 5.697 -1.710 166 HA HIS 50 HA HIS 50 -0.869 4.905 -4.280 167 HB2 HIS 50 HB2 HIS 50 0.156 3.176 -3.135 168 HB3 HIS 50 HB3 HIS 50 -0.674 3.547 -1.624 169 HD1 HIS 50 HD1 HIS 50 -2.849 3.343 -4.593 170 HD2 HIS 50 HD2 HIS 50 -1.519 0.735 -1.627 171 HE1 HIS 50 HE1 HIS 50 -4.376 1.334 -4.674 172 H LEU 51 H LEU 51 -2.855 5.245 -1.330 173 HA LEU 51 HA LEU 51 -5.277 4.336 -2.635 174 HB2 LEU 51 HB2 LEU 51 -5.548 6.216 -0.364 175 HB3 LEU 51 HB3 LEU 51 -6.263 4.621 -0.598 176 HG LEU 51 HG LEU 51 -3.375 5.152 0.162 177 HD11 LEU 51 HD11 LEU 51 -5.046 5.632 1.959 178 HD12 LEU 51 HD12 LEU 51 -3.997 4.267 2.346 179 HD13 LEU 51 HD13 LEU 51 -5.648 3.982 1.793 180 HD21 LEU 51 HD21 LEU 51 -3.147 2.769 0.316 181 HD22 LEU 51 HD22 LEU 51 -3.903 3.087 -1.246 182 HD23 LEU 51 HD23 LEU 51 -4.881 2.525 0.109 183 H ARG 52 H ARG 52 -3.909 7.551 -1.909 184 HA ARG 52 HA ARG 52 -6.097 9.006 -3.109 185 HB2 ARG 52 HB2 ARG 52 -3.274 10.054 -2.986 186 HB3 ARG 52 HB3 ARG 52 -4.790 10.932 -2.775 187 HG2 ARG 52 HG2 ARG 52 -4.952 9.094 -0.752 188 HG3 ARG 52 HG3 ARG 52 -3.215 9.400 -0.805 189 HD2 ARG 52 HD2 ARG 52 -5.456 11.329 -0.259 190 HD3 ARG 52 HD3 ARG 52 -3.962 11.080 0.644 191 HE ARG 52 HE ARG 52 -4.286 12.802 -1.695 192 HH11 ARG 52 HH11 ARG 52 -2.175 10.889 0.247 193 HH12 ARG 52 HH12 ARG 52 -0.748 11.757 -0.213 194 HH21 ARG 52 HH21 ARG 52 -2.435 13.948 -2.305 195 HH22 ARG 52 HH22 ARG 52 -0.896 13.490 -1.657 196 H THR 53 H THR 53 -3.496 7.184 -4.371 197 HA THR 53 HA THR 53 -3.700 8.540 -7.018 198 HB THR 53 HB THR 53 -1.466 7.755 -5.650 199 HG1 THR 53 HG1 THR 53 -1.814 7.733 -8.465 200 HG21 THR 53 HG21 THR 53 -1.861 5.598 -7.725 201 HG22 THR 53 HG22 THR 53 -2.297 5.344 -6.036 202 HG23 THR 53 HG23 THR 53 -0.626 5.699 -6.470 203 H HIS 54 H HIS 54 -4.969 5.945 -5.320 204 HA HIS 54 HA HIS 54 -5.033 3.686 -6.829 205 HB2 HIS 54 HB2 HIS 54 -6.881 4.968 -5.070 206 HB3 HIS 54 HB3 HIS 54 -7.792 4.363 -6.453 207 HD1 HIS 54 HD1 HIS 54 -6.598 1.769 -7.147 208 HD2 HIS 54 HD2 HIS 54 -6.879 2.976 -3.167 209 HE1 HIS 54 HE1 HIS 54 -6.490 -0.341 -5.750 210 H GLY 55 H GLY 55 -7.619 6.043 -7.522 211 HA2 GLY 55 HA2 GLY 55 -7.129 6.783 -10.114 212 HA3 GLY 55 HA3 GLY 55 -7.717 5.130 -10.301 Start of MODEL 2 1 H1 GLU 29 H1 GLU 29 2.649 -15.564 7.482 2 H2 GLU 29 H2 GLU 29 4.143 -16.329 7.753 3 H3 GLU 29 H3 GLU 29 3.645 -15.965 6.170 4 HA GLU 29 HA GLU 29 4.859 -14.257 8.176 5 HB2 GLU 29 HB2 GLU 29 4.988 -14.835 5.290 6 HB3 GLU 29 HB3 GLU 29 5.151 -13.124 5.684 7 HG2 GLU 29 HG2 GLU 29 7.071 -13.470 6.984 8 HG3 GLU 29 HG3 GLU 29 6.713 -15.180 7.227 9 H LYS 30 H LYS 30 4.494 -11.885 8.015 10 HA LYS 30 HA LYS 30 1.638 -11.283 7.354 11 HB2 LYS 30 HB2 LYS 30 2.497 -11.177 9.818 12 HB3 LYS 30 HB3 LYS 30 3.274 -9.679 9.306 13 HG2 LYS 30 HG2 LYS 30 0.953 -9.038 8.353 14 HG3 LYS 30 HG3 LYS 30 0.333 -10.338 9.370 15 HD2 LYS 30 HD2 LYS 30 1.024 -9.277 11.360 16 HD3 LYS 30 HD3 LYS 30 2.146 -8.215 10.507 17 HE2 LYS 30 HE2 LYS 30 -0.014 -7.115 11.280 18 HE3 LYS 30 HE3 LYS 30 0.356 -6.931 9.565 19 HZ1 LYS 30 HZ1 LYS 30 -1.870 -7.575 9.635 20 HZ2 LYS 30 HZ2 LYS 30 -1.605 -8.742 10.837 21 HZ3 LYS 30 HZ3 LYS 30 -1.041 -9.009 9.255 22 HA PRO 31 HA PRO 31 4.138 -8.652 4.556 23 HB2 PRO 31 HB2 PRO 31 2.446 -8.821 2.432 24 HB3 PRO 31 HB3 PRO 31 3.646 -10.073 2.805 25 HG2 PRO 31 HG2 PRO 31 0.718 -10.054 3.282 26 HG3 PRO 31 HG3 PRO 31 1.788 -11.398 2.849 27 HD2 PRO 31 HD2 PRO 31 0.839 -10.889 5.418 28 HD3 PRO 31 HD3 PRO 31 2.269 -11.873 5.040 29 H PHE 32 H PHE 32 2.747 -7.001 2.769 30 HA PHE 32 HA PHE 32 0.630 -5.608 4.274 31 HB2 PHE 32 HB2 PHE 32 2.296 -3.487 3.620 32 HB3 PHE 32 HB3 PHE 32 2.087 -4.166 5.235 33 HD1 PHE 32 HD1 PHE 32 4.079 -4.553 2.094 34 HD2 PHE 32 HD2 PHE 32 3.882 -5.230 6.332 35 HE1 PHE 32 HE1 PHE 32 6.440 -5.313 2.083 36 HE2 PHE 32 HE2 PHE 32 6.242 -5.990 6.321 37 HZ PHE 32 HZ PHE 32 7.521 -6.031 4.196 38 H SER 33 H SER 33 -0.286 -6.557 2.167 39 HA SER 33 HA SER 33 0.277 -4.726 -0.129 40 HB2 SER 33 HB2 SER 33 -1.373 -7.024 -0.782 41 HB3 SER 33 HB3 SER 33 0.166 -6.528 -1.478 42 HG SER 33 HG SER 33 1.229 -7.628 0.113 43 H CYS 34 H CYS 34 -1.579 -3.906 -1.309 44 HA CYS 34 HA CYS 34 -3.812 -3.251 0.457 45 HB2 CYS 34 HB2 CYS 34 -2.892 -1.608 -1.160 46 HB3 CYS 34 HB3 CYS 34 -3.414 -2.643 -2.488 47 H SER 35 H SER 35 -6.091 -3.342 -0.868 48 HA SER 35 HA SER 35 -6.587 -6.219 -1.203 49 HB2 SER 35 HB2 SER 35 -8.349 -5.266 -0.029 50 HB3 SER 35 HB3 SER 35 -8.278 -3.759 -0.940 51 HG SER 35 HG SER 35 -9.804 -5.908 -1.363 52 H LEU 36 H LEU 36 -8.091 -3.661 -3.145 53 HA LEU 36 HA LEU 36 -7.553 -5.285 -5.560 54 HB2 LEU 36 HB2 LEU 36 -9.833 -4.177 -4.903 55 HB3 LEU 36 HB3 LEU 36 -9.101 -2.705 -5.542 56 HG LEU 36 HG LEU 36 -9.291 -5.319 -7.066 57 HD11 LEU 36 HD11 LEU 36 -11.520 -4.561 -6.922 58 HD12 LEU 36 HD12 LEU 36 -10.949 -3.864 -8.439 59 HD13 LEU 36 HD13 LEU 36 -11.042 -2.865 -6.988 60 HD21 LEU 36 HD21 LEU 36 -8.881 -3.522 -8.959 61 HD22 LEU 36 HD22 LEU 36 -7.516 -4.151 -8.034 62 HD23 LEU 36 HD23 LEU 36 -8.202 -2.577 -7.634 63 H CYS 37 H CYS 37 -5.335 -4.839 -5.871 64 HA CYS 37 HA CYS 37 -4.469 -2.964 -7.623 65 HB2 CYS 37 HB2 CYS 37 -3.463 -1.179 -5.970 66 HB3 CYS 37 HB3 CYS 37 -5.138 -1.027 -6.500 67 HA PRO 38 HA PRO 38 -1.413 -6.076 -6.059 68 HB2 PRO 38 HB2 PRO 38 -0.373 -5.267 -8.747 69 HB3 PRO 38 HB3 PRO 38 -0.502 -6.884 -8.027 70 HG2 PRO 38 HG2 PRO 38 -2.227 -6.023 -9.876 71 HG3 PRO 38 HG3 PRO 38 -2.721 -7.090 -8.550 72 HD2 PRO 38 HD2 PRO 38 -3.319 -4.211 -8.958 73 HD3 PRO 38 HD3 PRO 38 -4.217 -5.430 -8.027 74 H GLN 39 H GLN 39 -0.820 -4.268 -4.509 75 HA GLN 39 HA GLN 39 1.811 -3.152 -5.296 76 HB2 GLN 39 HB2 GLN 39 1.284 -0.917 -4.633 77 HB3 GLN 39 HB3 GLN 39 -0.026 -1.421 -5.701 78 HG2 GLN 39 HG2 GLN 39 -1.371 -0.715 -4.006 79 HG3 GLN 39 HG3 GLN 39 -0.968 -2.270 -3.278 80 HE21 GLN 39 HE21 GLN 39 1.832 -1.598 -2.682 81 HE22 GLN 39 HE22 GLN 39 1.806 -0.459 -1.424 82 H ARG 40 H ARG 40 3.246 -3.137 -3.581 83 HA ARG 40 HA ARG 40 2.124 -3.842 -0.898 84 HB2 ARG 40 HB2 ARG 40 4.883 -4.703 -1.362 85 HB3 ARG 40 HB3 ARG 40 3.512 -5.623 -0.740 86 HG2 ARG 40 HG2 ARG 40 4.149 -6.641 -2.825 87 HG3 ARG 40 HG3 ARG 40 2.653 -5.755 -3.122 88 HD2 ARG 40 HD2 ARG 40 3.663 -4.419 -4.628 89 HD3 ARG 40 HD3 ARG 40 4.959 -4.034 -3.494 90 HE ARG 40 HE ARG 40 5.523 -6.616 -4.411 91 HH11 ARG 40 HH11 ARG 40 5.012 -3.469 -5.723 92 HH12 ARG 40 HH12 ARG 40 6.065 -3.716 -7.075 93 HH21 ARG 40 HH21 ARG 40 6.902 -6.957 -6.169 94 HH22 ARG 40 HH22 ARG 40 7.134 -5.691 -7.329 95 H SER 41 H SER 41 2.847 -2.582 0.783 96 HA SER 41 HA SER 41 5.255 -0.890 0.350 97 HB2 SER 41 HB2 SER 41 2.458 0.052 0.918 98 HB3 SER 41 HB3 SER 41 3.827 0.964 1.547 99 HG SER 41 HG SER 41 2.839 1.167 -0.817 100 H ARG 42 H ARG 42 6.335 -0.357 2.298 101 HA ARG 42 HA ARG 42 5.388 -1.902 4.671 102 HB2 ARG 42 HB2 ARG 42 7.763 -1.762 5.423 103 HB3 ARG 42 HB3 ARG 42 7.599 -2.572 3.865 104 HG2 ARG 42 HG2 ARG 42 8.367 -0.674 2.669 105 HG3 ARG 42 HG3 ARG 42 8.136 0.393 4.055 106 HD2 ARG 42 HD2 ARG 42 9.886 -1.669 4.907 107 HD3 ARG 42 HD3 ARG 42 10.470 -1.130 3.334 108 HE ARG 42 HE ARG 42 9.884 1.182 4.876 109 HH11 ARG 42 HH11 ARG 42 11.998 -1.541 4.798 110 HH12 ARG 42 HH12 ARG 42 13.303 -0.718 5.586 111 HH21 ARG 42 HH21 ARG 42 11.575 2.271 5.906 112 HH22 ARG 42 HH22 ARG 42 13.064 1.439 6.214 113 H ASP 43 H ASP 43 5.537 1.220 3.468 114 HA ASP 43 HA ASP 43 5.483 2.335 6.244 115 HB2 ASP 43 HB2 ASP 43 7.114 3.095 3.940 116 HB3 ASP 43 HB3 ASP 43 6.187 4.452 4.581 117 H PHE 44 H PHE 44 3.701 3.582 6.704 118 HA PHE 44 HA PHE 44 1.370 3.504 5.158 119 HB2 PHE 44 HB2 PHE 44 1.859 4.416 7.608 120 HB3 PHE 44 HB3 PHE 44 1.901 5.969 6.772 121 HD1 PHE 44 HD1 PHE 44 -0.168 2.830 6.757 122 HD2 PHE 44 HD2 PHE 44 -0.112 7.123 6.609 123 HE1 PHE 44 HE1 PHE 44 -2.647 2.860 6.686 124 HE2 PHE 44 HE2 PHE 44 -2.591 7.152 6.538 125 HZ PHE 44 HZ PHE 44 -3.858 5.021 6.577 126 H SER 45 H SER 45 3.980 5.914 5.092 127 HA SER 45 HA SER 45 2.836 7.865 3.448 128 HB2 SER 45 HB2 SER 45 5.211 7.784 4.445 129 HB3 SER 45 HB3 SER 45 5.653 6.857 3.015 130 HG SER 45 HG SER 45 4.180 9.175 2.603 131 H ALA 46 H ALA 46 4.771 5.089 2.259 132 HA ALA 46 HA ALA 46 4.049 5.454 -0.482 133 HB1 ALA 46 HB1 ALA 46 4.651 2.913 -0.572 134 HB2 ALA 46 HB2 ALA 46 5.112 3.133 1.116 135 HB3 ALA 46 HB3 ALA 46 5.916 4.066 -0.147 136 H MET 47 H MET 47 2.419 3.927 2.202 137 HA MET 47 HA MET 47 0.511 2.487 0.516 138 HB2 MET 47 HB2 MET 47 1.301 2.140 3.081 139 HB3 MET 47 HB3 MET 47 -0.165 3.085 3.348 140 HG2 MET 47 HG2 MET 47 -1.515 1.493 2.176 141 HG3 MET 47 HG3 MET 47 -0.097 0.651 1.552 142 HE1 MET 47 HE1 MET 47 -1.683 2.004 4.757 143 HE2 MET 47 HE2 MET 47 -1.901 0.555 5.748 144 HE3 MET 47 HE3 MET 47 -2.778 0.729 4.230 145 H THR 48 H THR 48 0.733 5.634 2.036 146 HA THR 48 HA THR 48 -2.080 6.275 1.869 147 HB THR 48 HB THR 48 -0.991 8.703 1.833 148 HG1 THR 48 HG1 THR 48 1.100 7.931 1.427 149 HG21 THR 48 HG21 THR 48 -0.983 8.649 4.237 150 HG22 THR 48 HG22 THR 48 -0.685 6.910 4.251 151 HG23 THR 48 HG23 THR 48 -2.238 7.534 3.698 152 H LYS 49 H LYS 49 0.709 7.277 -0.158 153 HA LYS 49 HA LYS 49 -0.748 8.631 -2.151 154 HB2 LYS 49 HB2 LYS 49 1.831 7.096 -2.146 155 HB3 LYS 49 HB3 LYS 49 1.158 7.622 -3.689 156 HG2 LYS 49 HG2 LYS 49 1.128 9.936 -2.949 157 HG3 LYS 49 HG3 LYS 49 1.635 9.462 -1.328 158 HD2 LYS 49 HD2 LYS 49 3.687 8.399 -2.528 159 HD3 LYS 49 HD3 LYS 49 3.230 9.433 -3.882 160 HE2 LYS 49 HE2 LYS 49 3.088 11.159 -1.726 161 HE3 LYS 49 HE3 LYS 49 4.480 10.152 -1.327 162 HZ1 LYS 49 HZ1 LYS 49 4.269 11.116 -4.073 163 HZ2 LYS 49 HZ2 LYS 49 5.644 10.884 -3.107 164 HZ3 LYS 49 HZ3 LYS 49 4.672 12.260 -2.883 165 H HIS 50 H HIS 50 -0.184 5.188 -1.673 166 HA HIS 50 HA HIS 50 -1.180 4.188 -4.116 167 HB2 HIS 50 HB2 HIS 50 -0.341 2.479 -2.810 168 HB3 HIS 50 HB3 HIS 50 -1.002 3.155 -1.321 169 HD1 HIS 50 HD1 HIS 50 -3.266 2.784 -4.253 170 HD2 HIS 50 HD2 HIS 50 -2.366 0.665 -0.777 171 HE1 HIS 50 HE1 HIS 50 -5.097 1.067 -3.968 172 H LEU 51 H LEU 51 -2.942 5.106 -1.147 173 HA LEU 51 HA LEU 51 -5.526 4.397 -2.256 174 HB2 LEU 51 HB2 LEU 51 -5.489 6.484 -0.172 175 HB3 LEU 51 HB3 LEU 51 -6.329 4.934 -0.197 176 HG LEU 51 HG LEU 51 -3.378 5.336 0.377 177 HD11 LEU 51 HD11 LEU 51 -3.955 4.646 2.649 178 HD12 LEU 51 HD12 LEU 51 -5.646 4.452 2.186 179 HD13 LEU 51 HD13 LEU 51 -4.914 6.056 2.201 180 HD21 LEU 51 HD21 LEU 51 -3.943 2.808 1.153 181 HD22 LEU 51 HD22 LEU 51 -3.350 3.199 -0.463 182 HD23 LEU 51 HD23 LEU 51 -5.076 2.962 -0.191 183 H ARG 52 H ARG 52 -3.542 7.306 -2.176 184 HA ARG 52 HA ARG 52 -5.648 8.990 -3.320 185 HB2 ARG 52 HB2 ARG 52 -3.230 9.468 -2.004 186 HB3 ARG 52 HB3 ARG 52 -2.918 9.967 -3.667 187 HG2 ARG 52 HG2 ARG 52 -4.750 11.500 -3.653 188 HG3 ARG 52 HG3 ARG 52 -5.387 10.831 -2.150 189 HD2 ARG 52 HD2 ARG 52 -3.675 11.789 -0.851 190 HD3 ARG 52 HD3 ARG 52 -2.623 12.025 -2.247 191 HE ARG 52 HE ARG 52 -3.803 14.028 -2.749 192 HH11 ARG 52 HH11 ARG 52 -5.331 12.118 -0.320 193 HH12 ARG 52 HH12 ARG 52 -6.463 13.351 0.127 194 HH21 ARG 52 HH21 ARG 52 -5.272 15.650 -2.179 195 HH22 ARG 52 HH22 ARG 52 -6.430 15.351 -0.927 196 H THR 53 H THR 53 -3.151 6.871 -4.457 197 HA THR 53 HA THR 53 -3.300 7.950 -7.212 198 HB THR 53 HB THR 53 -1.191 6.932 -5.887 199 HG1 THR 53 HG1 THR 53 -1.417 6.164 -8.561 200 HG21 THR 53 HG21 THR 53 -2.539 4.708 -5.799 201 HG22 THR 53 HG22 THR 53 -0.836 4.639 -6.249 202 HG23 THR 53 HG23 THR 53 -2.081 4.547 -7.494 203 H HIS 54 H HIS 54 -4.902 5.710 -5.262 204 HA HIS 54 HA HIS 54 -5.485 3.435 -6.603 205 HB2 HIS 54 HB2 HIS 54 -6.961 5.163 -4.864 206 HB3 HIS 54 HB3 HIS 54 -8.047 4.612 -6.139 207 HD1 HIS 54 HD1 HIS 54 -7.162 1.794 -6.647 208 HD2 HIS 54 HD2 HIS 54 -7.348 3.370 -2.793 209 HE1 HIS 54 HE1 HIS 54 -7.372 -0.181 -5.076 210 H GLY 55 H GLY 55 -7.805 6.020 -7.316 211 HA2 GLY 55 HA2 GLY 55 -7.602 5.244 -10.196 212 HA3 GLY 55 HA3 GLY 55 -9.074 5.850 -9.438 Start of MODEL 3 1 H1 GLU 29 H1 GLU 29 4.091 -2.569 8.985 2 H2 GLU 29 H2 GLU 29 3.816 -4.164 8.470 3 H3 GLU 29 H3 GLU 29 3.984 -2.916 7.328 4 HA GLU 29 HA GLU 29 6.250 -2.737 7.621 5 HB2 GLU 29 HB2 GLU 29 7.417 -3.413 9.585 6 HB3 GLU 29 HB3 GLU 29 5.935 -2.653 10.165 7 HG2 GLU 29 HG2 GLU 29 4.888 -4.944 10.259 8 HG3 GLU 29 HG3 GLU 29 6.476 -5.622 9.894 9 H LYS 30 H LYS 30 4.326 -5.612 8.208 10 HA LYS 30 HA LYS 30 6.415 -7.345 7.026 11 HB2 LYS 30 HB2 LYS 30 4.390 -9.046 7.379 12 HB3 LYS 30 HB3 LYS 30 5.412 -8.550 8.728 13 HG2 LYS 30 HG2 LYS 30 3.781 -7.226 9.658 14 HG3 LYS 30 HG3 LYS 30 3.080 -6.809 8.094 15 HD2 LYS 30 HD2 LYS 30 2.121 -9.074 7.913 16 HD3 LYS 30 HD3 LYS 30 2.821 -9.496 9.477 17 HE2 LYS 30 HE2 LYS 30 1.197 -8.409 10.623 18 HE3 LYS 30 HE3 LYS 30 1.250 -7.017 9.540 19 HZ1 LYS 30 HZ1 LYS 30 -0.656 -7.753 8.711 20 HZ2 LYS 30 HZ2 LYS 30 -0.548 -9.223 9.550 21 HZ3 LYS 30 HZ3 LYS 30 0.201 -9.055 8.035 22 HA PRO 31 HA PRO 31 5.068 -7.499 2.849 23 HB2 PRO 31 HB2 PRO 31 4.378 -10.376 3.296 24 HB3 PRO 31 HB3 PRO 31 5.370 -9.639 2.022 25 HG2 PRO 31 HG2 PRO 31 6.449 -10.936 4.104 26 HG3 PRO 31 HG3 PRO 31 7.234 -9.544 3.339 27 HD2 PRO 31 HD2 PRO 31 5.925 -9.724 5.991 28 HD3 PRO 31 HD3 PRO 31 7.148 -8.573 5.410 29 H PHE 32 H PHE 32 3.136 -6.544 2.327 30 HA PHE 32 HA PHE 32 0.641 -8.067 2.808 31 HB2 PHE 32 HB2 PHE 32 1.331 -6.124 4.603 32 HB3 PHE 32 HB3 PHE 32 0.404 -5.188 3.430 33 HD1 PHE 32 HD1 PHE 32 -1.710 -6.771 2.490 34 HD2 PHE 32 HD2 PHE 32 0.041 -6.815 6.412 35 HE1 PHE 32 HE1 PHE 32 -3.819 -7.686 3.421 36 HE2 PHE 32 HE2 PHE 32 -2.067 -7.729 7.344 37 HZ PHE 32 HZ PHE 32 -3.997 -8.164 5.848 38 H SER 33 H SER 33 -0.723 -7.866 1.076 39 HA SER 33 HA SER 33 0.041 -5.886 -1.019 40 HB2 SER 33 HB2 SER 33 -1.752 -7.483 -2.260 41 HB3 SER 33 HB3 SER 33 -0.033 -7.863 -2.178 42 HG SER 33 HG SER 33 -1.037 -8.719 0.064 43 H CYS 34 H CYS 34 -1.659 -4.634 -2.041 44 HA CYS 34 HA CYS 34 -3.681 -3.728 -0.169 45 HB2 CYS 34 HB2 CYS 34 -2.641 -2.195 -1.799 46 HB3 CYS 34 HB3 CYS 34 -3.349 -3.122 -3.123 47 H SER 35 H SER 35 -6.036 -3.447 -1.249 48 HA SER 35 HA SER 35 -7.021 -6.181 -1.584 49 HB2 SER 35 HB2 SER 35 -8.286 -3.469 -1.323 50 HB3 SER 35 HB3 SER 35 -9.249 -4.826 -1.901 51 HG SER 35 HG SER 35 -9.100 -4.389 0.480 52 H LEU 36 H LEU 36 -7.919 -3.303 -3.505 53 HA LEU 36 HA LEU 36 -7.864 -5.057 -5.916 54 HB2 LEU 36 HB2 LEU 36 -10.004 -3.919 -5.440 55 HB3 LEU 36 HB3 LEU 36 -9.184 -2.358 -5.489 56 HG LEU 36 HG LEU 36 -8.518 -2.792 -7.835 57 HD11 LEU 36 HD11 LEU 36 -9.893 -5.394 -7.244 58 HD12 LEU 36 HD12 LEU 36 -8.380 -5.104 -8.103 59 HD13 LEU 36 HD13 LEU 36 -9.922 -4.758 -8.888 60 HD21 LEU 36 HD21 LEU 36 -10.825 -1.803 -7.049 61 HD22 LEU 36 HD22 LEU 36 -11.477 -3.309 -7.697 62 HD23 LEU 36 HD23 LEU 36 -10.590 -2.206 -8.749 63 H CYS 37 H CYS 37 -5.629 -4.915 -6.381 64 HA CYS 37 HA CYS 37 -4.647 -3.156 -8.194 65 HB2 CYS 37 HB2 CYS 37 -3.281 -1.555 -6.600 66 HB3 CYS 37 HB3 CYS 37 -4.941 -1.155 -7.039 67 HA PRO 38 HA PRO 38 -1.850 -6.605 -7.011 68 HB2 PRO 38 HB2 PRO 38 -0.801 -5.754 -9.677 69 HB3 PRO 38 HB3 PRO 38 -1.147 -7.384 -9.067 70 HG2 PRO 38 HG2 PRO 38 -2.767 -6.152 -10.796 71 HG3 PRO 38 HG3 PRO 38 -3.382 -7.233 -9.534 72 HD2 PRO 38 HD2 PRO 38 -3.540 -4.267 -9.704 73 HD3 PRO 38 HD3 PRO 38 -4.620 -5.412 -8.876 74 H GLN 39 H GLN 39 -0.970 -5.006 -5.376 75 HA GLN 39 HA GLN 39 1.763 -4.232 -6.153 76 HB2 GLN 39 HB2 GLN 39 1.577 -1.927 -5.628 77 HB3 GLN 39 HB3 GLN 39 0.163 -2.264 -6.628 78 HG2 GLN 39 HG2 GLN 39 -1.154 -2.637 -4.514 79 HG3 GLN 39 HG3 GLN 39 0.251 -2.077 -3.606 80 HE21 GLN 39 HE21 GLN 39 0.353 -0.379 -6.459 81 HE22 GLN 39 HE22 GLN 39 -0.512 1.007 -5.994 82 H ARG 40 H ARG 40 3.153 -4.256 -4.378 83 HA ARG 40 HA ARG 40 1.880 -4.953 -1.761 84 HB2 ARG 40 HB2 ARG 40 4.235 -5.988 -1.345 85 HB3 ARG 40 HB3 ARG 40 3.113 -6.854 -2.395 86 HG2 ARG 40 HG2 ARG 40 4.789 -4.838 -3.760 87 HG3 ARG 40 HG3 ARG 40 5.670 -6.219 -3.104 88 HD2 ARG 40 HD2 ARG 40 4.047 -7.739 -4.255 89 HD3 ARG 40 HD3 ARG 40 3.310 -6.322 -5.003 90 HE ARG 40 HE ARG 40 5.983 -6.082 -5.667 91 HH11 ARG 40 HH11 ARG 40 3.578 -8.543 -5.889 92 HH12 ARG 40 HH12 ARG 40 4.243 -9.250 -7.323 93 HH21 ARG 40 HH21 ARG 40 6.866 -6.991 -7.539 94 HH22 ARG 40 HH22 ARG 40 6.105 -8.372 -8.257 95 H SER 41 H SER 41 2.546 -3.805 0.056 96 HA SER 41 HA SER 41 4.591 -1.670 -0.416 97 HB2 SER 41 HB2 SER 41 3.112 -0.592 1.562 98 HB3 SER 41 HB3 SER 41 2.746 -0.330 -0.141 99 HG SER 41 HG SER 41 1.716 -2.663 0.832 100 H ARG 42 H ARG 42 5.449 -0.853 1.814 101 HA ARG 42 HA ARG 42 5.889 -3.249 3.552 102 HB2 ARG 42 HB2 ARG 42 8.013 -1.710 4.150 103 HB3 ARG 42 HB3 ARG 42 8.034 -2.860 2.813 104 HG2 ARG 42 HG2 ARG 42 7.812 -1.207 1.202 105 HG3 ARG 42 HG3 ARG 42 6.994 -0.098 2.305 106 HD2 ARG 42 HD2 ARG 42 8.952 0.757 3.102 107 HD3 ARG 42 HD3 ARG 42 9.763 -0.809 3.068 108 HE ARG 42 HE ARG 42 10.545 -0.293 0.899 109 HH11 ARG 42 HH11 ARG 42 7.946 1.748 1.878 110 HH12 ARG 42 HH12 ARG 42 8.078 2.798 0.507 111 HH21 ARG 42 HH21 ARG 42 10.733 1.067 -0.898 112 HH22 ARG 42 HH22 ARG 42 9.657 2.413 -1.063 113 H ASP 43 H ASP 43 6.289 0.304 3.837 114 HA ASP 43 HA ASP 43 5.218 0.113 6.598 115 HB2 ASP 43 HB2 ASP 43 7.348 1.482 5.702 116 HB3 ASP 43 HB3 ASP 43 6.112 2.715 5.451 117 H PHE 44 H PHE 44 3.902 2.316 7.119 118 HA PHE 44 HA PHE 44 1.492 2.125 5.477 119 HB2 PHE 44 HB2 PHE 44 1.804 2.610 8.085 120 HB3 PHE 44 HB3 PHE 44 1.824 4.281 7.520 121 HD1 PHE 44 HD1 PHE 44 -0.081 1.142 6.709 122 HD2 PHE 44 HD2 PHE 44 -0.239 5.349 7.559 123 HE1 PHE 44 HE1 PHE 44 -2.550 1.096 6.480 124 HE2 PHE 44 HE2 PHE 44 -2.707 5.304 7.330 125 HZ PHE 44 HZ PHE 44 -3.863 3.177 6.790 126 H SER 45 H SER 45 4.078 4.497 5.994 127 HA SER 45 HA SER 45 3.022 6.725 4.673 128 HB2 SER 45 HB2 SER 45 5.263 6.683 5.739 129 HB3 SER 45 HB3 SER 45 5.856 5.662 4.432 130 HG SER 45 HG SER 45 5.986 8.172 4.407 131 H ALA 46 H ALA 46 4.769 3.979 3.183 132 HA ALA 46 HA ALA 46 4.307 4.905 0.482 133 HB1 ALA 46 HB1 ALA 46 5.002 2.578 -0.142 134 HB2 ALA 46 HB2 ALA 46 5.015 2.162 1.571 135 HB3 ALA 46 HB3 ALA 46 6.142 3.368 0.948 136 H MET 47 H MET 47 2.645 2.641 2.651 137 HA MET 47 HA MET 47 0.742 1.710 0.704 138 HB2 MET 47 HB2 MET 47 1.336 0.798 3.103 139 HB3 MET 47 HB3 MET 47 0.073 1.913 3.626 140 HG2 MET 47 HG2 MET 47 -1.495 0.864 2.009 141 HG3 MET 47 HG3 MET 47 -0.235 -0.284 1.558 142 HE1 MET 47 HE1 MET 47 -3.244 -0.682 2.730 143 HE2 MET 47 HE2 MET 47 -3.048 0.640 3.889 144 HE3 MET 47 HE3 MET 47 -3.355 -0.998 4.460 145 H THR 48 H THR 48 0.877 4.511 2.830 146 HA THR 48 HA THR 48 -1.874 5.296 2.554 147 HB THR 48 HB THR 48 -0.706 7.657 2.980 148 HG1 THR 48 HG1 THR 48 1.377 6.701 2.559 149 HG21 THR 48 HG21 THR 48 -0.356 6.614 5.459 150 HG22 THR 48 HG22 THR 48 -1.342 5.349 4.725 151 HG23 THR 48 HG23 THR 48 -1.939 7.007 4.788 152 H LYS 49 H LYS 49 1.079 6.410 0.851 153 HA LYS 49 HA LYS 49 -0.153 8.180 -0.960 154 HB2 LYS 49 HB2 LYS 49 2.151 6.286 -1.533 155 HB3 LYS 49 HB3 LYS 49 1.753 7.735 -2.455 156 HG2 LYS 49 HG2 LYS 49 2.553 7.656 0.471 157 HG3 LYS 49 HG3 LYS 49 3.564 8.213 -0.862 158 HD2 LYS 49 HD2 LYS 49 1.452 9.779 -1.325 159 HD3 LYS 49 HD3 LYS 49 1.201 9.530 0.404 160 HE2 LYS 49 HE2 LYS 49 3.702 10.138 0.659 161 HE3 LYS 49 HE3 LYS 49 3.578 10.768 -0.984 162 HZ1 LYS 49 HZ1 LYS 49 3.147 12.400 0.855 163 HZ2 LYS 49 HZ2 LYS 49 1.712 11.556 1.177 164 HZ3 LYS 49 HZ3 LYS 49 1.937 12.301 -0.333 165 H HIS 50 H HIS 50 0.249 4.671 -1.120 166 HA HIS 50 HA HIS 50 -0.745 4.172 -3.696 167 HB2 HIS 50 HB2 HIS 50 -0.032 2.223 -2.686 168 HB3 HIS 50 HB3 HIS 50 -0.714 2.663 -1.120 169 HD1 HIS 50 HD1 HIS 50 -2.940 2.961 -4.070 170 HD2 HIS 50 HD2 HIS 50 -2.144 0.133 -1.114 171 HE1 HIS 50 HE1 HIS 50 -4.834 1.292 -4.151 172 H LEU 51 H LEU 51 -2.556 4.702 -0.664 173 HA LEU 51 HA LEU 51 -5.137 4.334 -1.949 174 HB2 LEU 51 HB2 LEU 51 -5.035 6.020 0.478 175 HB3 LEU 51 HB3 LEU 51 -6.001 4.582 0.145 176 HG LEU 51 HG LEU 51 -3.051 4.595 0.850 177 HD11 LEU 51 HD11 LEU 51 -4.098 4.993 2.888 178 HD12 LEU 51 HD12 LEU 51 -4.137 3.231 2.838 179 HD13 LEU 51 HD13 LEU 51 -5.575 4.157 2.410 180 HD21 LEU 51 HD21 LEU 51 -4.891 2.207 0.689 181 HD22 LEU 51 HD22 LEU 51 -3.129 2.232 0.708 182 HD23 LEU 51 HD23 LEU 51 -4.003 2.771 -0.726 183 H ARG 52 H ARG 52 -3.119 7.135 -1.103 184 HA ARG 52 HA ARG 52 -5.047 9.087 -2.037 185 HB2 ARG 52 HB2 ARG 52 -2.938 9.387 -0.484 186 HB3 ARG 52 HB3 ARG 52 -2.087 9.605 -2.014 187 HG2 ARG 52 HG2 ARG 52 -4.089 11.253 -2.533 188 HG3 ARG 52 HG3 ARG 52 -4.222 11.306 -0.775 189 HD2 ARG 52 HD2 ARG 52 -2.033 12.168 -0.521 190 HD3 ARG 52 HD3 ARG 52 -1.572 11.713 -2.161 191 HE ARG 52 HE ARG 52 -3.677 13.527 -2.471 192 HH11 ARG 52 HH11 ARG 52 -0.577 13.418 -0.968 193 HH12 ARG 52 HH12 ARG 52 -0.265 15.108 -1.185 194 HH21 ARG 52 HH21 ARG 52 -3.288 15.733 -2.764 195 HH22 ARG 52 HH22 ARG 52 -1.800 16.419 -2.204 196 H THR 53 H THR 53 -2.871 6.932 -3.563 197 HA THR 53 HA THR 53 -2.898 8.517 -6.084 198 HB THR 53 HB THR 53 -0.825 7.196 -4.921 199 HG1 THR 53 HG1 THR 53 -1.038 7.113 -7.714 200 HG21 THR 53 HG21 THR 53 -2.208 5.043 -5.387 201 HG22 THR 53 HG22 THR 53 -0.498 5.045 -5.813 202 HG23 THR 53 HG23 THR 53 -1.719 5.275 -7.064 203 H HIS 54 H HIS 54 -4.647 6.130 -4.527 204 HA HIS 54 HA HIS 54 -5.223 4.098 -6.292 205 HB2 HIS 54 HB2 HIS 54 -6.608 5.396 -4.155 206 HB3 HIS 54 HB3 HIS 54 -7.755 5.154 -5.472 207 HD1 HIS 54 HD1 HIS 54 -6.998 2.522 -6.639 208 HD2 HIS 54 HD2 HIS 54 -6.881 3.182 -2.525 209 HE1 HIS 54 HE1 HIS 54 -7.145 0.243 -5.545 210 H GLY 55 H GLY 55 -5.680 4.091 -8.434 211 HA2 GLY 55 HA2 GLY 55 -6.152 5.047 -10.559 212 HA3 GLY 55 HA3 GLY 55 -7.735 5.241 -9.804 Start of MODEL 4 1 H1 GLU 29 H1 GLU 29 9.421 -11.162 2.136 2 H2 GLU 29 H2 GLU 29 10.469 -10.473 3.282 3 H3 GLU 29 H3 GLU 29 9.291 -9.515 2.519 4 HA GLU 29 HA GLU 29 8.610 -11.836 4.228 5 HB2 GLU 29 HB2 GLU 29 8.789 -8.899 4.971 6 HB3 GLU 29 HB3 GLU 29 8.140 -10.175 6.001 7 HG2 GLU 29 HG2 GLU 29 10.446 -11.334 5.602 8 HG3 GLU 29 HG3 GLU 29 10.983 -9.722 5.127 9 H LYS 30 H LYS 30 6.332 -11.016 5.253 10 HA LYS 30 HA LYS 30 4.704 -10.133 2.904 11 HB2 LYS 30 HB2 LYS 30 3.866 -11.877 5.241 12 HB3 LYS 30 HB3 LYS 30 2.866 -11.451 3.851 13 HG2 LYS 30 HG2 LYS 30 5.535 -12.750 3.400 14 HG3 LYS 30 HG3 LYS 30 4.155 -13.744 3.868 15 HD2 LYS 30 HD2 LYS 30 2.960 -13.236 1.922 16 HD3 LYS 30 HD3 LYS 30 3.874 -11.756 1.631 17 HE2 LYS 30 HE2 LYS 30 5.562 -14.150 1.660 18 HE3 LYS 30 HE3 LYS 30 4.335 -14.191 0.395 19 HZ1 LYS 30 HZ1 LYS 30 5.935 -13.014 -0.670 20 HZ2 LYS 30 HZ2 LYS 30 6.576 -12.352 0.754 21 HZ3 LYS 30 HZ3 LYS 30 5.144 -11.719 0.093 22 HA PRO 31 HA PRO 31 4.143 -6.885 6.106 23 HB2 PRO 31 HB2 PRO 31 4.225 -4.774 4.395 24 HB3 PRO 31 HB3 PRO 31 5.689 -5.547 5.031 25 HG2 PRO 31 HG2 PRO 31 4.423 -5.802 2.361 26 HG3 PRO 31 HG3 PRO 31 6.136 -5.813 2.809 27 HD2 PRO 31 HD2 PRO 31 4.627 -8.086 2.242 28 HD3 PRO 31 HD3 PRO 31 6.151 -8.080 3.157 29 H PHE 32 H PHE 32 2.535 -4.803 5.775 30 HA PHE 32 HA PHE 32 -0.080 -5.977 5.318 31 HB2 PHE 32 HB2 PHE 32 0.986 -3.610 6.552 32 HB3 PHE 32 HB3 PHE 32 -0.283 -3.142 5.420 33 HD1 PHE 32 HD1 PHE 32 -2.387 -4.865 5.463 34 HD2 PHE 32 HD2 PHE 32 0.303 -4.090 8.721 35 HE1 PHE 32 HE1 PHE 32 -4.109 -5.643 7.070 36 HE2 PHE 32 HE2 PHE 32 -1.419 -4.866 10.328 37 HZ PHE 32 HZ PHE 32 -3.624 -5.643 9.503 38 H SER 33 H SER 33 -1.120 -6.088 3.391 39 HA SER 33 HA SER 33 -0.108 -4.389 1.157 40 HB2 SER 33 HB2 SER 33 -2.028 -6.406 0.360 41 HB3 SER 33 HB3 SER 33 -0.353 -6.209 -0.149 42 HG SER 33 HG SER 33 0.301 -7.391 1.614 43 H CYS 34 H CYS 34 -1.941 -3.758 -0.441 44 HA CYS 34 HA CYS 34 -3.939 -2.287 1.084 45 HB2 CYS 34 HB2 CYS 34 -2.936 -1.372 -0.992 46 HB3 CYS 34 HB3 CYS 34 -3.699 -2.666 -1.916 47 H SER 35 H SER 35 -6.304 -2.406 -0.024 48 HA SER 35 HA SER 35 -7.201 -5.162 0.505 49 HB2 SER 35 HB2 SER 35 -8.741 -3.781 1.497 50 HB3 SER 35 HB3 SER 35 -8.456 -2.471 0.355 51 HG SER 35 HG SER 35 -10.492 -3.406 0.014 52 H LEU 36 H LEU 36 -8.216 -2.836 -2.027 53 HA LEU 36 HA LEU 36 -8.264 -5.150 -3.919 54 HB2 LEU 36 HB2 LEU 36 -10.451 -4.071 -3.546 55 HB3 LEU 36 HB3 LEU 36 -9.771 -2.521 -4.042 56 HG LEU 36 HG LEU 36 -9.312 -3.378 -6.270 57 HD11 LEU 36 HD11 LEU 36 -8.734 -5.616 -6.100 58 HD12 LEU 36 HD12 LEU 36 -10.396 -5.773 -6.670 59 HD13 LEU 36 HD13 LEU 36 -10.028 -5.971 -4.956 60 HD21 LEU 36 HD21 LEU 36 -11.525 -2.501 -6.069 61 HD22 LEU 36 HD22 LEU 36 -12.090 -3.930 -5.205 62 HD23 LEU 36 HD23 LEU 36 -11.705 -4.034 -6.922 63 H CYS 37 H CYS 37 -6.086 -4.987 -4.610 64 HA CYS 37 HA CYS 37 -5.375 -3.689 -6.869 65 HB2 CYS 37 HB2 CYS 37 -4.086 -1.620 -5.890 66 HB3 CYS 37 HB3 CYS 37 -5.812 -1.485 -6.225 67 HA PRO 38 HA PRO 38 -2.125 -6.473 -5.318 68 HB2 PRO 38 HB2 PRO 38 -1.112 -5.718 -8.031 69 HB3 PRO 38 HB3 PRO 38 -1.225 -7.320 -7.274 70 HG2 PRO 38 HG2 PRO 38 -2.963 -6.520 -9.135 71 HG3 PRO 38 HG3 PRO 38 -3.446 -7.553 -7.779 72 HD2 PRO 38 HD2 PRO 38 -4.050 -4.683 -8.254 73 HD3 PRO 38 HD3 PRO 38 -4.954 -5.885 -7.308 74 H GLN 39 H GLN 39 -1.528 -4.635 -3.813 75 HA GLN 39 HA GLN 39 1.063 -3.475 -4.675 76 HB2 GLN 39 HB2 GLN 39 -0.170 -1.555 -5.108 77 HB3 GLN 39 HB3 GLN 39 -1.382 -1.934 -3.885 78 HG2 GLN 39 HG2 GLN 39 -0.097 -1.097 -2.149 79 HG3 GLN 39 HG3 GLN 39 1.424 -1.418 -2.983 80 HE21 GLN 39 HE21 GLN 39 -1.162 0.165 -4.755 81 HE22 GLN 39 HE22 GLN 39 -0.457 1.709 -4.782 82 H ARG 40 H ARG 40 2.531 -3.345 -2.979 83 HA ARG 40 HA ARG 40 1.496 -4.146 -0.287 84 HB2 ARG 40 HB2 ARG 40 4.300 -4.697 -1.257 85 HB3 ARG 40 HB3 ARG 40 3.426 -5.466 0.068 86 HG2 ARG 40 HG2 ARG 40 2.869 -7.095 -1.391 87 HG3 ARG 40 HG3 ARG 40 1.812 -5.914 -2.167 88 HD2 ARG 40 HD2 ARG 40 3.612 -5.225 -3.661 89 HD3 ARG 40 HD3 ARG 40 4.742 -6.298 -2.838 90 HE ARG 40 HE ARG 40 3.608 -8.192 -3.835 91 HH11 ARG 40 HH11 ARG 40 2.347 -5.092 -4.674 92 HH12 ARG 40 HH12 ARG 40 1.465 -5.677 -6.043 93 HH21 ARG 40 HH21 ARG 40 2.462 -8.969 -5.618 94 HH22 ARG 40 HH22 ARG 40 1.529 -7.871 -6.578 95 H SER 41 H SER 41 2.210 -2.919 1.458 96 HA SER 41 HA SER 41 4.306 -0.872 0.953 97 HB2 SER 41 HB2 SER 41 2.845 0.832 2.099 98 HB3 SER 41 HB3 SER 41 2.248 0.322 0.522 99 HG SER 41 HG SER 41 0.594 -0.606 1.454 100 H ARG 42 H ARG 42 4.948 0.190 3.085 101 HA ARG 42 HA ARG 42 4.543 -1.683 5.378 102 HB2 ARG 42 HB2 ARG 42 6.871 -1.606 4.002 103 HB3 ARG 42 HB3 ARG 42 7.164 -0.300 5.152 104 HG2 ARG 42 HG2 ARG 42 6.666 -1.790 7.024 105 HG3 ARG 42 HG3 ARG 42 6.265 -3.095 5.908 106 HD2 ARG 42 HD2 ARG 42 8.813 -2.195 5.121 107 HD3 ARG 42 HD3 ARG 42 8.864 -2.271 6.881 108 HE ARG 42 HE ARG 42 8.308 -4.576 5.079 109 HH11 ARG 42 HH11 ARG 42 8.884 -3.195 8.190 110 HH12 ARG 42 HH12 ARG 42 9.187 -4.719 8.954 111 HH21 ARG 42 HH21 ARG 42 8.700 -6.569 6.062 112 HH22 ARG 42 HH22 ARG 42 9.084 -6.628 7.750 113 H ASP 43 H ASP 43 5.734 1.556 4.439 114 HA ASP 43 HA ASP 43 4.921 2.566 7.114 115 HB2 ASP 43 HB2 ASP 43 7.189 3.078 5.833 116 HB3 ASP 43 HB3 ASP 43 6.201 4.301 5.034 117 H PHE 44 H PHE 44 3.257 4.072 7.336 118 HA PHE 44 HA PHE 44 1.141 4.110 5.486 119 HB2 PHE 44 HB2 PHE 44 1.374 5.023 7.983 120 HB3 PHE 44 HB3 PHE 44 1.595 6.556 7.141 121 HD1 PHE 44 HD1 PHE 44 -0.638 3.539 7.117 122 HD2 PHE 44 HD2 PHE 44 -0.290 7.776 6.494 123 HE1 PHE 44 HE1 PHE 44 -3.083 3.684 6.731 124 HE2 PHE 44 HE2 PHE 44 -2.735 7.919 6.109 125 HZ PHE 44 HZ PHE 44 -4.131 5.873 6.226 126 H SER 45 H SER 45 4.058 6.047 5.570 127 HA SER 45 HA SER 45 3.267 8.193 3.894 128 HB2 SER 45 HB2 SER 45 5.393 8.597 4.644 129 HB3 SER 45 HB3 SER 45 5.830 6.891 4.632 130 HG SER 45 HG SER 45 6.935 7.970 2.995 131 H ALA 46 H ALA 46 4.503 4.957 3.055 132 HA ALA 46 HA ALA 46 4.274 5.494 0.184 133 HB1 ALA 46 HB1 ALA 46 4.583 2.782 1.485 134 HB2 ALA 46 HB2 ALA 46 5.943 3.890 1.302 135 HB3 ALA 46 HB3 ALA 46 5.102 3.282 -0.124 136 H MET 47 H MET 47 2.402 3.815 2.677 137 HA MET 47 HA MET 47 0.503 2.629 0.862 138 HB2 MET 47 HB2 MET 47 0.858 1.943 3.268 139 HB3 MET 47 HB3 MET 47 0.025 3.422 3.747 140 HG2 MET 47 HG2 MET 47 -1.656 2.304 1.826 141 HG3 MET 47 HG3 MET 47 -1.090 0.916 2.754 142 HE1 MET 47 HE1 MET 47 -2.939 0.875 5.841 143 HE2 MET 47 HE2 MET 47 -1.204 0.846 5.500 144 HE3 MET 47 HE3 MET 47 -2.334 0.054 4.404 145 H THR 48 H THR 48 0.895 5.822 2.184 146 HA THR 48 HA THR 48 -1.837 6.691 1.775 147 HB THR 48 HB THR 48 -0.689 9.009 1.791 148 HG1 THR 48 HG1 THR 48 1.411 9.042 2.168 149 HG21 THR 48 HG21 THR 48 0.100 8.273 4.333 150 HG22 THR 48 HG22 THR 48 -1.064 7.017 3.910 151 HG23 THR 48 HG23 THR 48 -1.542 8.714 3.866 152 H LYS 49 H LYS 49 1.178 7.269 -0.087 153 HA LYS 49 HA LYS 49 0.028 8.630 -2.264 154 HB2 LYS 49 HB2 LYS 49 2.369 6.747 -2.034 155 HB3 LYS 49 HB3 LYS 49 1.880 7.361 -3.614 156 HG2 LYS 49 HG2 LYS 49 1.983 9.474 -1.600 157 HG3 LYS 49 HG3 LYS 49 3.541 8.671 -1.803 158 HD2 LYS 49 HD2 LYS 49 1.940 9.509 -4.211 159 HD3 LYS 49 HD3 LYS 49 2.961 10.676 -3.368 160 HE2 LYS 49 HE2 LYS 49 4.931 9.524 -3.879 161 HE3 LYS 49 HE3 LYS 49 4.085 7.998 -4.143 162 HZ1 LYS 49 HZ1 LYS 49 4.912 9.397 -6.151 163 HZ2 LYS 49 HZ2 LYS 49 3.495 10.289 -5.884 164 HZ3 LYS 49 HZ3 LYS 49 3.399 8.626 -6.220 165 H HIS 50 H HIS 50 0.148 5.193 -1.517 166 HA HIS 50 HA HIS 50 -0.798 4.110 -3.933 167 HB2 HIS 50 HB2 HIS 50 -0.315 2.420 -2.449 168 HB3 HIS 50 HB3 HIS 50 -0.928 3.325 -1.063 169 HD1 HIS 50 HD1 HIS 50 -3.003 2.865 -4.145 170 HD2 HIS 50 HD2 HIS 50 -2.759 1.272 -0.302 171 HE1 HIS 50 HE1 HIS 50 -5.108 1.514 -3.799 172 H LEU 51 H LEU 51 -2.679 5.425 -1.181 173 HA LEU 51 HA LEU 51 -5.236 4.968 -2.437 174 HB2 LEU 51 HB2 LEU 51 -5.015 7.285 -0.605 175 HB3 LEU 51 HB3 LEU 51 -6.114 5.906 -0.549 176 HG LEU 51 HG LEU 51 -3.188 5.854 0.251 177 HD11 LEU 51 HD11 LEU 51 -4.291 5.341 2.524 178 HD12 LEU 51 HD12 LEU 51 -5.771 5.981 1.809 179 HD13 LEU 51 HD13 LEU 51 -4.349 7.012 1.963 180 HD21 LEU 51 HD21 LEU 51 -3.523 3.573 0.830 181 HD22 LEU 51 HD22 LEU 51 -4.278 3.742 -0.756 182 HD23 LEU 51 HD23 LEU 51 -5.276 3.714 0.697 183 H ARG 52 H ARG 52 -2.900 7.611 -2.503 184 HA ARG 52 HA ARG 52 -4.664 9.375 -4.031 185 HB2 ARG 52 HB2 ARG 52 -1.652 9.569 -3.765 186 HB3 ARG 52 HB3 ARG 52 -2.787 10.871 -4.125 187 HG2 ARG 52 HG2 ARG 52 -3.845 10.123 -1.804 188 HG3 ARG 52 HG3 ARG 52 -2.212 9.523 -1.516 189 HD2 ARG 52 HD2 ARG 52 -2.507 11.864 -0.720 190 HD3 ARG 52 HD3 ARG 52 -1.281 11.736 -1.982 191 HE ARG 52 HE ARG 52 -3.869 12.318 -3.121 192 HH11 ARG 52 HH11 ARG 52 -1.188 13.621 -1.391 193 HH12 ARG 52 HH12 ARG 52 -1.415 15.232 -1.986 194 HH21 ARG 52 HH21 ARG 52 -4.181 14.414 -3.910 195 HH22 ARG 52 HH22 ARG 52 -3.110 15.680 -3.414 196 H THR 53 H THR 53 -2.452 6.800 -4.663 197 HA THR 53 HA THR 53 -2.180 7.498 -7.522 198 HB THR 53 HB THR 53 -0.500 6.202 -5.779 199 HG1 THR 53 HG1 THR 53 -0.158 7.068 -7.950 200 HG21 THR 53 HG21 THR 53 -2.176 4.256 -5.883 201 HG22 THR 53 HG22 THR 53 -0.488 3.864 -6.208 202 HG23 THR 53 HG23 THR 53 -1.629 4.023 -7.542 203 H HIS 54 H HIS 54 -4.286 5.783 -5.474 204 HA HIS 54 HA HIS 54 -5.174 3.539 -6.760 205 HB2 HIS 54 HB2 HIS 54 -6.379 5.533 -5.074 206 HB3 HIS 54 HB3 HIS 54 -7.535 5.064 -6.319 207 HD1 HIS 54 HD1 HIS 54 -6.948 2.123 -6.678 208 HD2 HIS 54 HD2 HIS 54 -7.058 3.924 -2.921 209 HE1 HIS 54 HE1 HIS 54 -7.417 0.273 -5.013 210 H GLY 55 H GLY 55 -5.563 3.117 -8.877 211 HA2 GLY 55 HA2 GLY 55 -7.414 4.504 -10.494 212 HA3 GLY 55 HA3 GLY 55 -5.822 5.165 -10.867 Start of MODEL 5 1 H1 GLU 29 H1 GLU 29 5.740 -14.291 3.874 2 H2 GLU 29 H2 GLU 29 6.062 -14.773 5.472 3 H3 GLU 29 H3 GLU 29 7.335 -14.610 4.359 4 HA GLU 29 HA GLU 29 6.596 -12.726 6.137 5 HB2 GLU 29 HB2 GLU 29 8.722 -12.654 5.062 6 HB3 GLU 29 HB3 GLU 29 7.992 -12.554 3.460 7 HG2 GLU 29 HG2 GLU 29 7.454 -10.316 3.688 8 HG3 GLU 29 HG3 GLU 29 7.324 -10.419 5.445 9 H LYS 30 H LYS 30 4.448 -12.052 6.244 10 HA LYS 30 HA LYS 30 3.372 -10.712 3.795 11 HB2 LYS 30 HB2 LYS 30 1.526 -11.444 6.005 12 HB3 LYS 30 HB3 LYS 30 1.281 -11.527 4.261 13 HG2 LYS 30 HG2 LYS 30 2.830 -13.487 4.181 14 HG3 LYS 30 HG3 LYS 30 2.922 -13.444 5.942 15 HD2 LYS 30 HD2 LYS 30 0.294 -13.501 5.792 16 HD3 LYS 30 HD3 LYS 30 0.597 -14.167 4.186 17 HE2 LYS 30 HE2 LYS 30 1.795 -15.265 6.746 18 HE3 LYS 30 HE3 LYS 30 0.372 -15.932 5.945 19 HZ1 LYS 30 HZ1 LYS 30 2.948 -16.616 5.430 20 HZ2 LYS 30 HZ2 LYS 30 2.586 -15.545 4.166 21 HZ3 LYS 30 HZ3 LYS 30 1.622 -16.922 4.413 22 HA PRO 31 HA PRO 31 4.006 -7.307 6.765 23 HB2 PRO 31 HB2 PRO 31 4.426 -5.384 4.880 24 HB3 PRO 31 HB3 PRO 31 5.695 -6.498 5.423 25 HG2 PRO 31 HG2 PRO 31 4.093 -6.526 2.931 26 HG3 PRO 31 HG3 PRO 31 5.774 -7.008 3.203 27 HD2 PRO 31 HD2 PRO 31 3.632 -8.773 2.980 28 HD3 PRO 31 HD3 PRO 31 5.194 -9.160 3.734 29 H PHE 32 H PHE 32 2.872 -5.411 4.126 30 HA PHE 32 HA PHE 32 0.058 -5.551 5.067 31 HB2 PHE 32 HB2 PHE 32 1.864 -3.146 5.183 32 HB3 PHE 32 HB3 PHE 32 0.127 -2.939 4.959 33 HD1 PHE 32 HD1 PHE 32 2.716 -4.381 7.206 34 HD2 PHE 32 HD2 PHE 32 -1.409 -3.272 6.756 35 HE1 PHE 32 HE1 PHE 32 2.358 -4.727 9.635 36 HE2 PHE 32 HE2 PHE 32 -1.767 -3.618 9.186 37 HZ PHE 32 HZ PHE 32 0.117 -4.346 10.626 38 H SER 33 H SER 33 -0.944 -6.071 3.173 39 HA SER 33 HA SER 33 -0.062 -4.664 0.691 40 HB2 SER 33 HB2 SER 33 -1.044 -6.487 -0.547 41 HB3 SER 33 HB3 SER 33 -0.052 -7.192 0.727 42 HG SER 33 HG SER 33 -1.910 -7.539 1.930 43 H CYS 34 H CYS 34 -1.880 -4.075 -0.826 44 HA CYS 34 HA CYS 34 -4.001 -2.728 0.699 45 HB2 CYS 34 HB2 CYS 34 -2.795 -1.685 -1.270 46 HB3 CYS 34 HB3 CYS 34 -3.645 -2.831 -2.308 47 H SER 35 H SER 35 -6.262 -2.836 -0.648 48 HA SER 35 HA SER 35 -7.068 -5.667 -0.431 49 HB2 SER 35 HB2 SER 35 -9.348 -4.376 -1.113 50 HB3 SER 35 HB3 SER 35 -8.759 -4.473 0.544 51 HG SER 35 HG SER 35 -7.970 -2.425 -1.244 52 H LEU 36 H LEU 36 -8.198 -3.235 -2.782 53 HA LEU 36 HA LEU 36 -7.926 -5.318 -4.889 54 HB2 LEU 36 HB2 LEU 36 -10.143 -4.344 -4.738 55 HB3 LEU 36 HB3 LEU 36 -9.476 -2.712 -4.801 56 HG LEU 36 HG LEU 36 -8.689 -3.062 -7.070 57 HD11 LEU 36 HD11 LEU 36 -9.525 -5.339 -8.124 58 HD12 LEU 36 HD12 LEU 36 -9.437 -5.901 -6.455 59 HD13 LEU 36 HD13 LEU 36 -7.994 -5.275 -7.251 60 HD21 LEU 36 HD21 LEU 36 -10.750 -2.854 -8.072 61 HD22 LEU 36 HD22 LEU 36 -11.282 -2.761 -6.393 62 HD23 LEU 36 HD23 LEU 36 -11.398 -4.286 -7.271 63 H CYS 37 H CYS 37 -5.689 -5.101 -5.309 64 HA CYS 37 HA CYS 37 -4.750 -3.572 -7.347 65 HB2 CYS 37 HB2 CYS 37 -3.538 -1.673 -5.975 66 HB3 CYS 37 HB3 CYS 37 -5.205 -1.447 -6.501 67 HA PRO 38 HA PRO 38 -1.818 -6.646 -5.592 68 HB2 PRO 38 HB2 PRO 38 -0.719 -6.101 -8.319 69 HB3 PRO 38 HB3 PRO 38 -0.974 -7.651 -7.495 70 HG2 PRO 38 HG2 PRO 38 -2.613 -6.798 -9.420 71 HG3 PRO 38 HG3 PRO 38 -3.201 -7.724 -8.029 72 HD2 PRO 38 HD2 PRO 38 -3.543 -4.833 -8.638 73 HD3 PRO 38 HD3 PRO 38 -4.574 -5.915 -7.675 74 H GLN 39 H GLN 39 -1.092 -4.802 -4.160 75 HA GLN 39 HA GLN 39 1.631 -3.999 -4.911 76 HB2 GLN 39 HB2 GLN 39 1.332 -1.719 -5.056 77 HB3 GLN 39 HB3 GLN 39 -0.232 -2.236 -5.684 78 HG2 GLN 39 HG2 GLN 39 -1.136 -2.106 -3.336 79 HG3 GLN 39 HG3 GLN 39 0.399 -1.389 -2.845 80 HE21 GLN 39 HE21 GLN 39 -2.619 -0.776 -4.529 81 HE22 GLN 39 HE22 GLN 39 -2.333 0.869 -4.838 82 H ARG 40 H ARG 40 2.841 -3.241 -3.053 83 HA ARG 40 HA ARG 40 1.440 -3.593 -0.439 84 HB2 ARG 40 HB2 ARG 40 4.223 -4.636 -1.020 85 HB3 ARG 40 HB3 ARG 40 3.246 -4.925 0.421 86 HG2 ARG 40 HG2 ARG 40 1.520 -5.978 -1.179 87 HG3 ARG 40 HG3 ARG 40 2.823 -5.997 -2.369 88 HD2 ARG 40 HD2 ARG 40 2.486 -7.621 0.091 89 HD3 ARG 40 HD3 ARG 40 3.265 -8.038 -1.435 90 HE ARG 40 HE ARG 40 4.559 -6.746 0.870 91 HH11 ARG 40 HH11 ARG 40 4.578 -7.535 -2.486 92 HH12 ARG 40 HH12 ARG 40 6.296 -7.378 -2.650 93 HH21 ARG 40 HH21 ARG 40 6.802 -6.536 0.675 94 HH22 ARG 40 HH22 ARG 40 7.554 -6.812 -0.859 95 H SER 41 H SER 41 2.442 -2.411 1.319 96 HA SER 41 HA SER 41 4.426 -0.358 0.433 97 HB2 SER 41 HB2 SER 41 2.323 0.346 2.447 98 HB3 SER 41 HB3 SER 41 3.191 1.393 1.328 99 HG SER 41 HG SER 41 1.350 -0.603 0.511 100 H ARG 42 H ARG 42 5.237 0.821 2.580 101 HA ARG 42 HA ARG 42 5.677 -1.285 4.658 102 HB2 ARG 42 HB2 ARG 42 7.700 0.724 3.616 103 HB3 ARG 42 HB3 ARG 42 7.983 -0.443 4.908 104 HG2 ARG 42 HG2 ARG 42 8.074 -2.236 3.462 105 HG3 ARG 42 HG3 ARG 42 6.961 -1.496 2.309 106 HD2 ARG 42 HD2 ARG 42 8.799 0.176 1.777 107 HD3 ARG 42 HD3 ARG 42 9.886 -0.836 2.728 108 HE ARG 42 HE ARG 42 8.718 -2.595 0.920 109 HH11 ARG 42 HH11 ARG 42 10.444 0.388 0.794 110 HH12 ARG 42 HH12 ARG 42 11.164 0.060 -0.746 111 HH21 ARG 42 HH21 ARG 42 9.650 -3.040 -1.093 112 HH22 ARG 42 HH22 ARG 42 10.715 -1.880 -1.814 113 H ASP 43 H ASP 43 5.785 2.221 3.981 114 HA ASP 43 HA ASP 43 5.061 2.666 6.851 115 HB2 ASP 43 HB2 ASP 43 7.225 3.695 5.445 116 HB3 ASP 43 HB3 ASP 43 6.045 5.007 5.392 117 H PHE 44 H PHE 44 3.178 3.795 7.248 118 HA PHE 44 HA PHE 44 1.062 3.967 5.525 119 HB2 PHE 44 HB2 PHE 44 1.343 4.795 8.025 120 HB3 PHE 44 HB3 PHE 44 1.529 6.370 7.254 121 HD1 PHE 44 HD1 PHE 44 -0.685 3.341 7.147 122 HD2 PHE 44 HD2 PHE 44 -0.382 7.606 6.732 123 HE1 PHE 44 HE1 PHE 44 -3.142 3.487 6.848 124 HE2 PHE 44 HE2 PHE 44 -2.839 7.751 6.433 125 HZ PHE 44 HZ PHE 44 -4.220 5.692 6.490 126 H SER 45 H SER 45 3.778 6.229 5.671 127 HA SER 45 HA SER 45 2.831 8.302 4.042 128 HB2 SER 45 HB2 SER 45 5.082 8.873 3.661 129 HB3 SER 45 HB3 SER 45 5.156 7.976 5.175 130 HG SER 45 HG SER 45 6.118 6.360 4.181 131 H ALA 46 H ALA 46 4.612 5.405 2.899 132 HA ALA 46 HA ALA 46 4.053 5.933 0.123 133 HB1 ALA 46 HB1 ALA 46 5.223 3.986 -0.308 134 HB2 ALA 46 HB2 ALA 46 4.527 3.138 1.072 135 HB3 ALA 46 HB3 ALA 46 5.811 4.322 1.319 136 H MET 47 H MET 47 2.401 4.092 2.641 137 HA MET 47 HA MET 47 0.558 2.730 0.909 138 HB2 MET 47 HB2 MET 47 1.055 2.294 3.410 139 HB3 MET 47 HB3 MET 47 -0.090 3.598 3.725 140 HG2 MET 47 HG2 MET 47 -1.466 2.093 1.891 141 HG3 MET 47 HG3 MET 47 -0.589 0.850 2.785 142 HE1 MET 47 HE1 MET 47 -4.076 0.640 4.388 143 HE2 MET 47 HE2 MET 47 -2.667 -0.282 3.845 144 HE3 MET 47 HE3 MET 47 -3.532 0.760 2.717 145 H THR 48 H THR 48 0.481 5.895 2.512 146 HA THR 48 HA THR 48 -2.235 6.532 1.874 147 HB THR 48 HB THR 48 -0.982 8.961 1.854 148 HG1 THR 48 HG1 THR 48 0.964 7.460 2.233 149 HG21 THR 48 HG21 THR 48 -2.718 8.644 3.383 150 HG22 THR 48 HG22 THR 48 -1.313 8.753 4.445 151 HG23 THR 48 HG23 THR 48 -1.996 7.176 4.046 152 H LYS 49 H LYS 49 0.811 7.367 0.180 153 HA LYS 49 HA LYS 49 -0.317 8.759 -1.993 154 HB2 LYS 49 HB2 LYS 49 2.015 6.820 -2.134 155 HB3 LYS 49 HB3 LYS 49 1.686 8.148 -3.247 156 HG2 LYS 49 HG2 LYS 49 1.677 9.459 -0.846 157 HG3 LYS 49 HG3 LYS 49 2.888 8.210 -0.553 158 HD2 LYS 49 HD2 LYS 49 4.048 8.871 -2.649 159 HD3 LYS 49 HD3 LYS 49 2.868 10.162 -2.872 160 HE2 LYS 49 HE2 LYS 49 3.651 10.646 -0.311 161 HE3 LYS 49 HE3 LYS 49 5.144 9.993 -0.987 162 HZ1 LYS 49 HZ1 LYS 49 4.536 11.609 -2.932 163 HZ2 LYS 49 HZ2 LYS 49 5.348 12.176 -1.556 164 HZ3 LYS 49 HZ3 LYS 49 3.674 12.422 -1.714 165 H HIS 50 H HIS 50 0.154 5.282 -1.519 166 HA HIS 50 HA HIS 50 -0.711 4.335 -4.017 167 HB2 HIS 50 HB2 HIS 50 0.029 2.619 -2.650 168 HB3 HIS 50 HB3 HIS 50 -0.782 3.267 -1.225 169 HD1 HIS 50 HD1 HIS 50 -2.851 3.043 -4.273 170 HD2 HIS 50 HD2 HIS 50 -2.057 0.644 -0.959 171 HE1 HIS 50 HE1 HIS 50 -4.659 1.278 -4.222 172 H LEU 51 H LEU 51 -2.668 5.272 -1.178 173 HA LEU 51 HA LEU 51 -5.176 4.618 -2.497 174 HB2 LEU 51 HB2 LEU 51 -5.332 6.651 -0.387 175 HB3 LEU 51 HB3 LEU 51 -6.100 5.067 -0.478 176 HG LEU 51 HG LEU 51 -3.188 5.513 0.234 177 HD11 LEU 51 HD11 LEU 51 -5.501 4.785 2.051 178 HD12 LEU 51 HD12 LEU 51 -4.813 6.405 1.932 179 HD13 LEU 51 HD13 LEU 51 -3.827 5.070 2.530 180 HD21 LEU 51 HD21 LEU 51 -4.986 3.072 0.385 181 HD22 LEU 51 HD22 LEU 51 -3.311 3.141 0.932 182 HD23 LEU 51 HD23 LEU 51 -3.686 3.319 -0.781 183 H ARG 52 H ARG 52 -3.241 7.558 -2.070 184 HA ARG 52 HA ARG 52 -5.201 9.283 -3.352 185 HB2 ARG 52 HB2 ARG 52 -3.732 10.498 -2.001 186 HB3 ARG 52 HB3 ARG 52 -2.329 9.557 -2.508 187 HG2 ARG 52 HG2 ARG 52 -2.229 10.648 -4.621 188 HG3 ARG 52 HG3 ARG 52 -3.841 11.339 -4.426 189 HD2 ARG 52 HD2 ARG 52 -1.374 12.045 -2.808 190 HD3 ARG 52 HD3 ARG 52 -2.170 13.068 -4.003 191 HE ARG 52 HE ARG 52 -4.116 12.382 -2.065 192 HH11 ARG 52 HH11 ARG 52 -1.122 14.067 -2.361 193 HH12 ARG 52 HH12 ARG 52 -1.476 15.190 -1.090 194 HH21 ARG 52 HH21 ARG 52 -4.597 13.839 -0.407 195 HH22 ARG 52 HH22 ARG 52 -3.444 15.061 0.015 196 H THR 53 H THR 53 -2.853 7.026 -4.426 197 HA THR 53 HA THR 53 -2.820 8.201 -7.163 198 HB THR 53 HB THR 53 -0.750 7.196 -5.740 199 HG1 THR 53 HG1 THR 53 -1.070 6.758 -8.519 200 HG21 THR 53 HG21 THR 53 -2.021 4.935 -5.821 201 HG22 THR 53 HG22 THR 53 -0.303 4.931 -6.215 202 HG23 THR 53 HG23 THR 53 -1.505 4.871 -7.505 203 H HIS 54 H HIS 54 -4.471 5.930 -5.307 204 HA HIS 54 HA HIS 54 -4.920 3.644 -6.696 205 HB2 HIS 54 HB2 HIS 54 -6.500 5.277 -4.976 206 HB3 HIS 54 HB3 HIS 54 -7.528 4.782 -6.320 207 HD1 HIS 54 HD1 HIS 54 -6.719 1.998 -6.925 208 HD2 HIS 54 HD2 HIS 54 -6.865 3.386 -2.997 209 HE1 HIS 54 HE1 HIS 54 -6.943 -0.049 -5.451 210 H GLY 55 H GLY 55 -4.665 3.565 -8.913 211 HA2 GLY 55 HA2 GLY 55 -5.097 3.983 -11.185 212 HA3 GLY 55 HA3 GLY 55 -6.773 4.149 -10.659 Start of MODEL 6 1 H1 GLU 29 H1 GLU 29 4.761 -12.535 10.354 2 H2 GLU 29 H2 GLU 29 5.719 -13.003 9.031 3 H3 GLU 29 H3 GLU 29 4.032 -12.890 8.864 4 HA GLU 29 HA GLU 29 4.409 -10.431 9.567 5 HB2 GLU 29 HB2 GLU 29 6.752 -10.078 8.128 6 HB3 GLU 29 HB3 GLU 29 6.612 -10.007 9.885 7 HG2 GLU 29 HG2 GLU 29 7.046 -12.448 10.000 8 HG3 GLU 29 HG3 GLU 29 7.252 -12.478 8.248 9 H LYS 30 H LYS 30 2.637 -11.224 7.982 10 HA LYS 30 HA LYS 30 3.145 -11.634 5.225 11 HB2 LYS 30 HB2 LYS 30 0.822 -10.776 6.864 12 HB3 LYS 30 HB3 LYS 30 0.759 -10.344 5.155 13 HG2 LYS 30 HG2 LYS 30 -0.248 -12.508 5.328 14 HG3 LYS 30 HG3 LYS 30 1.359 -12.768 4.648 15 HD2 LYS 30 HD2 LYS 30 1.886 -12.892 7.333 16 HD3 LYS 30 HD3 LYS 30 0.269 -13.594 7.262 17 HE2 LYS 30 HE2 LYS 30 1.026 -15.170 5.519 18 HE3 LYS 30 HE3 LYS 30 2.643 -14.469 5.589 19 HZ1 LYS 30 HZ1 LYS 30 2.321 -15.010 8.133 20 HZ2 LYS 30 HZ2 LYS 30 2.912 -16.168 7.043 21 HZ3 LYS 30 HZ3 LYS 30 1.277 -16.196 7.507 22 HA PRO 31 HA PRO 31 4.474 -7.652 3.851 23 HB2 PRO 31 HB2 PRO 31 3.701 -7.773 1.232 24 HB3 PRO 31 HB3 PRO 31 5.083 -8.678 1.880 25 HG2 PRO 31 HG2 PRO 31 2.331 -9.613 1.261 26 HG3 PRO 31 HG3 PRO 31 3.882 -10.441 1.050 27 HD2 PRO 31 HD2 PRO 31 2.159 -10.949 3.138 28 HD3 PRO 31 HD3 PRO 31 3.914 -11.216 3.220 29 H PHE 32 H PHE 32 3.573 -5.632 4.009 30 HA PHE 32 HA PHE 32 0.758 -5.250 4.307 31 HB2 PHE 32 HB2 PHE 32 3.166 -3.580 4.287 32 HB3 PHE 32 HB3 PHE 32 1.755 -2.755 3.620 33 HD1 PHE 32 HD1 PHE 32 3.185 -4.376 6.608 34 HD2 PHE 32 HD2 PHE 32 -0.210 -2.302 4.988 35 HE1 PHE 32 HE1 PHE 32 2.296 -4.039 8.899 36 HE2 PHE 32 HE2 PHE 32 -1.098 -1.966 7.278 37 HZ PHE 32 HZ PHE 32 0.155 -2.834 9.235 38 H SER 33 H SER 33 0.279 -6.503 2.192 39 HA SER 33 HA SER 33 0.607 -4.896 -0.259 40 HB2 SER 33 HB2 SER 33 -0.580 -6.816 -1.338 41 HB3 SER 33 HB3 SER 33 0.862 -7.313 -0.456 42 HG SER 33 HG SER 33 -0.411 -8.053 1.187 43 H CYS 34 H CYS 34 -1.232 -4.137 -1.497 44 HA CYS 34 HA CYS 34 -3.382 -3.129 0.203 45 HB2 CYS 34 HB2 CYS 34 -2.416 -1.817 -1.695 46 HB3 CYS 34 HB3 CYS 34 -3.110 -2.990 -2.814 47 H SER 35 H SER 35 -5.702 -3.298 -1.041 48 HA SER 35 HA SER 35 -6.288 -6.197 -1.024 49 HB2 SER 35 HB2 SER 35 -7.711 -4.644 0.293 50 HB3 SER 35 HB3 SER 35 -8.165 -3.819 -1.194 51 HG SER 35 HG SER 35 -8.466 -6.517 -1.366 52 H LEU 36 H LEU 36 -7.360 -3.457 -3.082 53 HA LEU 36 HA LEU 36 -7.361 -5.370 -5.379 54 HB2 LEU 36 HB2 LEU 36 -9.401 -3.760 -4.480 55 HB3 LEU 36 HB3 LEU 36 -8.686 -2.766 -5.749 56 HG LEU 36 HG LEU 36 -9.483 -5.667 -6.102 57 HD11 LEU 36 HD11 LEU 36 -11.121 -4.172 -7.720 58 HD12 LEU 36 HD12 LEU 36 -11.000 -3.147 -6.289 59 HD13 LEU 36 HD13 LEU 36 -11.585 -4.805 -6.140 60 HD21 LEU 36 HD21 LEU 36 -7.627 -4.675 -7.546 61 HD22 LEU 36 HD22 LEU 36 -8.843 -3.571 -8.191 62 HD23 LEU 36 HD23 LEU 36 -9.017 -5.309 -8.428 63 H CYS 37 H CYS 37 -5.157 -5.101 -5.945 64 HA CYS 37 HA CYS 37 -4.335 -3.442 -7.896 65 HB2 CYS 37 HB2 CYS 37 -3.142 -1.541 -6.553 66 HB3 CYS 37 HB3 CYS 37 -4.860 -1.378 -6.907 67 HA PRO 38 HA PRO 38 -1.209 -6.462 -6.413 68 HB2 PRO 38 HB2 PRO 38 -0.231 -5.703 -9.138 69 HB3 PRO 38 HB3 PRO 38 -0.374 -7.309 -8.398 70 HG2 PRO 38 HG2 PRO 38 -2.125 -6.447 -10.214 71 HG3 PRO 38 HG3 PRO 38 -2.616 -7.470 -8.853 72 HD2 PRO 38 HD2 PRO 38 -3.120 -4.571 -9.296 73 HD3 PRO 38 HD3 PRO 38 -4.063 -5.753 -8.359 74 H GLN 39 H GLN 39 -0.605 -4.560 -4.930 75 HA GLN 39 HA GLN 39 2.064 -3.579 -5.741 76 HB2 GLN 39 HB2 GLN 39 1.598 -1.273 -5.303 77 HB3 GLN 39 HB3 GLN 39 0.315 -1.831 -6.376 78 HG2 GLN 39 HG2 GLN 39 -1.144 -2.212 -4.401 79 HG3 GLN 39 HG3 GLN 39 0.131 -1.580 -3.359 80 HE21 GLN 39 HE21 GLN 39 -1.768 -0.600 -6.270 81 HE22 GLN 39 HE22 GLN 39 -1.838 1.042 -5.849 82 H ARG 40 H ARG 40 3.415 -3.199 -3.947 83 HA ARG 40 HA ARG 40 2.205 -3.831 -1.284 84 HB2 ARG 40 HB2 ARG 40 4.778 -4.766 -2.549 85 HB3 ARG 40 HB3 ARG 40 4.585 -4.746 -0.796 86 HG2 ARG 40 HG2 ARG 40 2.759 -6.274 -0.874 87 HG3 ARG 40 HG3 ARG 40 2.569 -6.073 -2.617 88 HD2 ARG 40 HD2 ARG 40 5.225 -6.887 -2.303 89 HD3 ARG 40 HD3 ARG 40 4.327 -7.876 -1.153 90 HE ARG 40 HE ARG 40 3.148 -8.875 -2.983 91 HH11 ARG 40 HH11 ARG 40 5.237 -6.288 -3.892 92 HH12 ARG 40 HH12 ARG 40 5.168 -6.651 -5.585 93 HH21 ARG 40 HH21 ARG 40 3.047 -9.365 -5.188 94 HH22 ARG 40 HH22 ARG 40 3.928 -8.393 -6.318 95 H SER 41 H SER 41 2.926 -2.567 0.456 96 HA SER 41 HA SER 41 4.901 -0.423 -0.202 97 HB2 SER 41 HB2 SER 41 3.492 1.111 1.223 98 HB3 SER 41 HB3 SER 41 2.725 0.624 -0.285 99 HG SER 41 HG SER 41 2.217 -0.213 2.353 100 H ARG 42 H ARG 42 5.110 0.786 2.238 101 HA ARG 42 HA ARG 42 5.464 -1.326 4.280 102 HB2 ARG 42 HB2 ARG 42 7.616 -0.378 2.650 103 HB3 ARG 42 HB3 ARG 42 7.861 0.232 4.288 104 HG2 ARG 42 HG2 ARG 42 7.602 -2.041 5.191 105 HG3 ARG 42 HG3 ARG 42 7.316 -2.663 3.566 106 HD2 ARG 42 HD2 ARG 42 9.773 -2.582 4.752 107 HD3 ARG 42 HD3 ARG 42 9.523 -2.579 3.007 108 HE ARG 42 HE ARG 42 9.416 0.074 3.526 109 HH11 ARG 42 HH11 ARG 42 11.496 -2.433 4.660 110 HH12 ARG 42 HH12 ARG 42 12.860 -1.388 4.870 111 HH21 ARG 42 HH21 ARG 42 11.188 1.453 3.795 112 HH22 ARG 42 HH22 ARG 42 12.687 0.812 4.380 113 H ASP 43 H ASP 43 6.107 2.113 3.512 114 HA ASP 43 HA ASP 43 5.401 2.780 6.328 115 HB2 ASP 43 HB2 ASP 43 7.185 3.937 4.302 116 HB3 ASP 43 HB3 ASP 43 6.186 5.138 5.120 117 H PHE 44 H PHE 44 3.573 3.981 6.782 118 HA PHE 44 HA PHE 44 1.348 4.020 5.130 119 HB2 PHE 44 HB2 PHE 44 1.787 4.905 7.632 120 HB3 PHE 44 HB3 PHE 44 1.737 6.458 6.797 121 HD1 PHE 44 HD1 PHE 44 -0.116 3.190 6.622 122 HD2 PHE 44 HD2 PHE 44 -0.350 7.478 6.747 123 HE1 PHE 44 HE1 PHE 44 -2.590 3.058 6.522 124 HE2 PHE 44 HE2 PHE 44 -2.824 7.345 6.647 125 HZ PHE 44 HZ PHE 44 -3.944 5.135 6.534 126 H SER 45 H SER 45 3.936 6.450 5.278 127 HA SER 45 HA SER 45 2.865 8.437 3.624 128 HB2 SER 45 HB2 SER 45 4.942 9.153 4.203 129 HB3 SER 45 HB3 SER 45 5.562 7.510 4.339 130 HG SER 45 HG SER 45 5.524 7.517 1.972 131 H ALA 46 H ALA 46 4.445 5.394 2.657 132 HA ALA 46 HA ALA 46 3.988 5.979 -0.190 133 HB1 ALA 46 HB1 ALA 46 5.522 4.038 1.378 134 HB2 ALA 46 HB2 ALA 46 5.813 4.641 -0.255 135 HB3 ALA 46 HB3 ALA 46 4.696 3.301 0.006 136 H MET 47 H MET 47 2.558 4.026 2.375 137 HA MET 47 HA MET 47 0.787 2.559 0.597 138 HB2 MET 47 HB2 MET 47 1.547 1.941 3.008 139 HB3 MET 47 HB3 MET 47 0.256 3.025 3.527 140 HG2 MET 47 HG2 MET 47 -1.415 1.716 2.438 141 HG3 MET 47 HG3 MET 47 -0.210 0.796 1.538 142 HE1 MET 47 HE1 MET 47 -1.891 1.739 4.586 143 HE2 MET 47 HE2 MET 47 -1.622 0.488 5.807 144 HE3 MET 47 HE3 MET 47 -2.667 0.165 4.426 145 H THR 48 H THR 48 0.726 5.672 2.146 146 HA THR 48 HA THR 48 -2.161 6.019 1.968 147 HB THR 48 HB THR 48 -1.586 8.442 2.377 148 HG1 THR 48 HG1 THR 48 0.507 8.985 2.623 149 HG21 THR 48 HG21 THR 48 -1.823 7.766 4.505 150 HG22 THR 48 HG22 THR 48 -0.096 7.414 4.553 151 HG23 THR 48 HG23 THR 48 -1.239 6.155 4.087 152 H LYS 49 H LYS 49 0.620 7.297 0.101 153 HA LYS 49 HA LYS 49 -0.821 8.753 -1.825 154 HB2 LYS 49 HB2 LYS 49 1.712 7.112 -2.089 155 HB3 LYS 49 HB3 LYS 49 1.087 8.118 -3.395 156 HG2 LYS 49 HG2 LYS 49 1.056 9.704 -1.034 157 HG3 LYS 49 HG3 LYS 49 2.634 8.921 -1.112 158 HD2 LYS 49 HD2 LYS 49 2.863 9.692 -3.473 159 HD3 LYS 49 HD3 LYS 49 1.334 10.556 -3.310 160 HE2 LYS 49 HE2 LYS 49 2.261 11.921 -1.503 161 HE3 LYS 49 HE3 LYS 49 3.776 11.021 -1.572 162 HZ1 LYS 49 HZ1 LYS 49 3.146 13.268 -3.008 163 HZ2 LYS 49 HZ2 LYS 49 3.022 12.005 -4.134 164 HZ3 LYS 49 HZ3 LYS 49 4.468 12.235 -3.274 165 H HIS 50 H HIS 50 -0.168 5.289 -1.613 166 HA HIS 50 HA HIS 50 -1.147 4.455 -4.118 167 HB2 HIS 50 HB2 HIS 50 -0.217 2.725 -2.856 168 HB3 HIS 50 HB3 HIS 50 -1.074 3.200 -1.389 169 HD1 HIS 50 HD1 HIS 50 -3.277 3.194 -4.288 170 HD2 HIS 50 HD2 HIS 50 -2.003 0.358 -1.512 171 HE1 HIS 50 HE1 HIS 50 -4.915 1.278 -4.427 172 H LEU 51 H LEU 51 -2.955 5.010 -1.075 173 HA LEU 51 HA LEU 51 -5.512 4.437 -2.332 174 HB2 LEU 51 HB2 LEU 51 -5.668 6.182 0.003 175 HB3 LEU 51 HB3 LEU 51 -6.303 4.551 -0.218 176 HG LEU 51 HG LEU 51 -3.396 5.169 0.379 177 HD11 LEU 51 HD11 LEU 51 -4.340 5.711 2.412 178 HD12 LEU 51 HD12 LEU 51 -4.245 3.960 2.605 179 HD13 LEU 51 HD13 LEU 51 -5.768 4.715 2.133 180 HD21 LEU 51 HD21 LEU 51 -3.497 2.683 1.016 181 HD22 LEU 51 HD22 LEU 51 -3.574 3.050 -0.707 182 HD23 LEU 51 HD23 LEU 51 -5.047 2.642 0.173 183 H ARG 52 H ARG 52 -3.575 7.325 -1.735 184 HA ARG 52 HA ARG 52 -5.647 9.168 -2.633 185 HB2 ARG 52 HB2 ARG 52 -3.391 9.535 -1.198 186 HB3 ARG 52 HB3 ARG 52 -2.770 9.934 -2.800 187 HG2 ARG 52 HG2 ARG 52 -4.891 11.416 -3.019 188 HG3 ARG 52 HG3 ARG 52 -4.997 11.264 -1.265 189 HD2 ARG 52 HD2 ARG 52 -2.289 11.861 -1.872 190 HD3 ARG 52 HD3 ARG 52 -3.282 12.978 -2.808 191 HE ARG 52 HE ARG 52 -4.431 13.090 -0.312 192 HH11 ARG 52 HH11 ARG 52 -1.218 13.327 -1.540 193 HH12 ARG 52 HH12 ARG 52 -0.679 14.400 -0.292 194 HH21 ARG 52 HH21 ARG 52 -3.745 14.489 1.325 195 HH22 ARG 52 HH22 ARG 52 -2.109 15.057 1.331 196 H THR 53 H THR 53 -3.457 7.033 -4.142 197 HA THR 53 HA THR 53 -3.700 8.499 -6.733 198 HB THR 53 HB THR 53 -1.410 7.644 -5.628 199 HG1 THR 53 HG1 THR 53 -1.966 7.240 -8.375 200 HG21 THR 53 HG21 THR 53 -2.024 5.317 -7.424 201 HG22 THR 53 HG22 THR 53 -2.515 5.258 -5.732 202 HG23 THR 53 HG23 THR 53 -0.813 5.452 -6.149 203 H HIS 54 H HIS 54 -5.169 6.102 -5.011 204 HA HIS 54 HA HIS 54 -5.456 3.832 -6.541 205 HB2 HIS 54 HB2 HIS 54 -7.016 5.157 -4.574 206 HB3 HIS 54 HB3 HIS 54 -8.111 4.739 -5.890 207 HD1 HIS 54 HD1 HIS 54 -7.207 2.086 -6.845 208 HD2 HIS 54 HD2 HIS 54 -7.113 3.055 -2.792 209 HE1 HIS 54 HE1 HIS 54 -7.209 -0.112 -5.584 210 H GLY 55 H GLY 55 -6.138 7.030 -7.557 211 HA2 GLY 55 HA2 GLY 55 -7.012 6.014 -10.182 212 HA3 GLY 55 HA3 GLY 55 -8.172 7.044 -9.340 Start of MODEL 7 1 H1 GLU 29 H1 GLU 29 6.649 -10.083 9.717 2 H2 GLU 29 H2 GLU 29 6.588 -8.851 10.885 3 H3 GLU 29 H3 GLU 29 8.086 -9.443 10.348 4 HA GLU 29 HA GLU 29 6.690 -7.278 9.351 5 HB2 GLU 29 HB2 GLU 29 9.122 -8.863 8.552 6 HB3 GLU 29 HB3 GLU 29 8.580 -7.509 7.558 7 HG2 GLU 29 HG2 GLU 29 8.789 -7.073 10.507 8 HG3 GLU 29 HG3 GLU 29 10.287 -7.149 9.578 9 H LYS 30 H LYS 30 4.675 -8.890 8.881 10 HA LYS 30 HA LYS 30 4.726 -10.327 6.386 11 HB2 LYS 30 HB2 LYS 30 2.628 -9.392 8.292 12 HB3 LYS 30 HB3 LYS 30 2.113 -9.798 6.655 13 HG2 LYS 30 HG2 LYS 30 1.971 -11.781 8.090 14 HG3 LYS 30 HG3 LYS 30 3.229 -12.007 6.874 15 HD2 LYS 30 HD2 LYS 30 4.862 -12.119 8.435 16 HD3 LYS 30 HD3 LYS 30 4.230 -10.721 9.306 17 HE2 LYS 30 HE2 LYS 30 2.408 -12.245 10.207 18 HE3 LYS 30 HE3 LYS 30 3.315 -13.598 9.529 19 HZ1 LYS 30 HZ1 LYS 30 5.127 -12.028 10.924 20 HZ2 LYS 30 HZ2 LYS 30 4.564 -13.574 11.338 21 HZ3 LYS 30 HZ3 LYS 30 3.769 -12.194 11.932 22 HA PRO 31 HA PRO 31 4.402 -6.963 3.545 23 HB2 PRO 31 HB2 PRO 31 3.169 -8.232 1.457 24 HB3 PRO 31 HB3 PRO 31 4.873 -8.483 1.881 25 HG2 PRO 31 HG2 PRO 31 2.509 -10.189 2.450 26 HG3 PRO 31 HG3 PRO 31 4.167 -10.653 2.038 27 HD2 PRO 31 HD2 PRO 31 3.157 -10.712 4.603 28 HD3 PRO 31 HD3 PRO 31 4.884 -10.532 4.223 29 H PHE 32 H PHE 32 2.934 -5.341 3.016 30 HA PHE 32 HA PHE 32 0.088 -5.854 3.762 31 HB2 PHE 32 HB2 PHE 32 1.928 -3.602 4.120 32 HB3 PHE 32 HB3 PHE 32 0.378 -3.113 3.437 33 HD1 PHE 32 HD1 PHE 32 -1.704 -4.461 4.579 34 HD2 PHE 32 HD2 PHE 32 2.065 -3.580 6.440 35 HE1 PHE 32 HE1 PHE 32 -2.759 -4.674 6.814 36 HE2 PHE 32 HE2 PHE 32 1.011 -3.792 8.676 37 HZ PHE 32 HZ PHE 32 -1.401 -4.340 8.862 38 H SER 33 H SER 33 -0.880 -6.534 1.856 39 HA SER 33 HA SER 33 -0.298 -5.047 -0.646 40 HB2 SER 33 HB2 SER 33 -2.344 -7.105 -0.852 41 HB3 SER 33 HB3 SER 33 -0.802 -6.981 -1.693 42 HG SER 33 HG SER 33 -1.469 -8.278 0.687 43 H CYS 34 H CYS 34 -2.017 -4.035 -1.852 44 HA CYS 34 HA CYS 34 -4.034 -2.791 -0.148 45 HB2 CYS 34 HB2 CYS 34 -2.877 -1.619 -2.057 46 HB3 CYS 34 HB3 CYS 34 -3.784 -2.646 -3.165 47 H SER 35 H SER 35 -6.342 -2.649 -1.451 48 HA SER 35 HA SER 35 -7.294 -5.451 -1.447 49 HB2 SER 35 HB2 SER 35 -8.550 -3.783 -0.136 50 HB3 SER 35 HB3 SER 35 -8.816 -2.829 -1.593 51 HG SER 35 HG SER 35 -10.584 -4.049 -1.536 52 H LEU 36 H LEU 36 -8.259 -2.658 -3.462 53 HA LEU 36 HA LEU 36 -8.317 -4.516 -5.791 54 HB2 LEU 36 HB2 LEU 36 -10.395 -3.217 -5.193 55 HB3 LEU 36 HB3 LEU 36 -9.512 -1.739 -5.577 56 HG LEU 36 HG LEU 36 -9.652 -4.003 -7.561 57 HD11 LEU 36 HD11 LEU 36 -11.896 -3.708 -7.651 58 HD12 LEU 36 HD12 LEU 36 -11.527 -2.159 -8.409 59 HD13 LEU 36 HD13 LEU 36 -11.828 -2.243 -6.673 60 HD21 LEU 36 HD21 LEU 36 -8.955 -1.086 -7.547 61 HD22 LEU 36 HD22 LEU 36 -9.616 -1.785 -9.025 62 HD23 LEU 36 HD23 LEU 36 -8.127 -2.430 -8.334 63 H CYS 37 H CYS 37 -6.104 -4.451 -6.332 64 HA CYS 37 HA CYS 37 -5.097 -2.833 -8.241 65 HB2 CYS 37 HB2 CYS 37 -3.712 -1.124 -6.818 66 HB3 CYS 37 HB3 CYS 37 -5.395 -0.757 -7.190 67 HA PRO 38 HA PRO 38 -2.354 -6.237 -6.794 68 HB2 PRO 38 HB2 PRO 38 -1.310 -5.581 -9.520 69 HB3 PRO 38 HB3 PRO 38 -1.639 -7.163 -8.788 70 HG2 PRO 38 HG2 PRO 38 -3.285 -6.078 -10.588 71 HG3 PRO 38 HG3 PRO 38 -3.881 -7.060 -9.240 72 HD2 PRO 38 HD2 PRO 38 -4.070 -4.122 -9.643 73 HD3 PRO 38 HD3 PRO 38 -5.119 -5.202 -8.700 74 H GLN 39 H GLN 39 -1.461 -4.535 -5.275 75 HA GLN 39 HA GLN 39 1.272 -3.817 -6.120 76 HB2 GLN 39 HB2 GLN 39 1.092 -1.515 -5.873 77 HB3 GLN 39 HB3 GLN 39 -0.488 -1.887 -6.561 78 HG2 GLN 39 HG2 GLN 39 -1.383 -2.072 -4.211 79 HG3 GLN 39 HG3 GLN 39 0.173 -1.473 -3.634 80 HE21 GLN 39 HE21 GLN 39 0.759 0.768 -4.174 81 HE22 GLN 39 HE22 GLN 39 -0.422 1.879 -4.680 82 H ARG 40 H ARG 40 2.690 -3.794 -4.367 83 HA ARG 40 HA ARG 40 1.448 -4.185 -1.673 84 HB2 ARG 40 HB2 ARG 40 3.886 -5.565 -2.837 85 HB3 ARG 40 HB3 ARG 40 3.338 -5.727 -1.168 86 HG2 ARG 40 HG2 ARG 40 1.506 -7.000 -1.744 87 HG3 ARG 40 HG3 ARG 40 1.336 -6.230 -3.322 88 HD2 ARG 40 HD2 ARG 40 2.257 -8.714 -3.111 89 HD3 ARG 40 HD3 ARG 40 2.906 -7.607 -4.319 90 HE ARG 40 HE ARG 40 4.244 -8.264 -1.731 91 HH11 ARG 40 HH11 ARG 40 4.201 -6.981 -4.937 92 HH12 ARG 40 HH12 ARG 40 5.920 -6.792 -5.022 93 HH21 ARG 40 HH21 ARG 40 6.485 -8.019 -1.830 94 HH22 ARG 40 HH22 ARG 40 7.211 -7.378 -3.266 95 H SER 41 H SER 41 2.233 -2.841 -0.110 96 HA SER 41 HA SER 41 4.636 -1.203 -0.805 97 HB2 SER 41 HB2 SER 41 2.913 -0.307 1.419 98 HB3 SER 41 HB3 SER 41 3.606 0.620 0.090 99 HG SER 41 HG SER 41 1.979 -0.162 -1.246 100 H ARG 42 H ARG 42 6.229 -0.888 0.844 101 HA ARG 42 HA ARG 42 6.337 -3.105 2.791 102 HB2 ARG 42 HB2 ARG 42 8.340 -2.565 1.440 103 HB3 ARG 42 HB3 ARG 42 8.370 -0.948 2.144 104 HG2 ARG 42 HG2 ARG 42 8.201 -2.946 4.232 105 HG3 ARG 42 HG3 ARG 42 9.584 -3.267 3.185 106 HD2 ARG 42 HD2 ARG 42 8.956 -0.649 4.578 107 HD3 ARG 42 HD3 ARG 42 10.269 -1.758 4.975 108 HE ARG 42 HE ARG 42 10.326 -0.807 2.208 109 HH11 ARG 42 HH11 ARG 42 11.220 -0.291 5.497 110 HH12 ARG 42 HH12 ARG 42 12.582 0.705 5.111 111 HH21 ARG 42 HH21 ARG 42 12.100 0.492 1.683 112 HH22 ARG 42 HH22 ARG 42 13.080 1.150 2.952 113 H ASP 43 H ASP 43 5.572 0.259 2.712 114 HA ASP 43 HA ASP 43 5.269 0.209 5.671 115 HB2 ASP 43 HB2 ASP 43 7.375 1.542 4.466 116 HB3 ASP 43 HB3 ASP 43 6.163 2.810 4.650 117 H PHE 44 H PHE 44 3.497 1.434 6.393 118 HA PHE 44 HA PHE 44 1.351 1.863 4.589 119 HB2 PHE 44 HB2 PHE 44 1.382 1.710 7.206 120 HB3 PHE 44 HB3 PHE 44 1.595 3.459 7.127 121 HD1 PHE 44 HD1 PHE 44 -0.474 0.835 5.404 122 HD2 PHE 44 HD2 PHE 44 -0.352 4.723 7.226 123 HE1 PHE 44 HE1 PHE 44 -2.901 1.112 4.975 124 HE2 PHE 44 HE2 PHE 44 -2.779 5.001 6.795 125 HZ PHE 44 HZ PHE 44 -4.053 3.195 5.670 126 H SER 45 H SER 45 3.884 4.060 5.731 127 HA SER 45 HA SER 45 2.870 6.531 4.901 128 HB2 SER 45 HB2 SER 45 5.041 7.308 5.033 129 HB3 SER 45 HB3 SER 45 5.244 5.777 5.880 130 HG SER 45 HG SER 45 5.653 4.953 3.625 131 H ALA 46 H ALA 46 4.350 3.980 2.926 132 HA ALA 46 HA ALA 46 4.013 5.570 0.469 133 HB1 ALA 46 HB1 ALA 46 5.476 4.096 -0.442 134 HB2 ALA 46 HB2 ALA 46 4.567 2.706 0.149 135 HB3 ALA 46 HB3 ALA 46 5.722 3.517 1.206 136 H MET 47 H MET 47 2.349 3.055 2.246 137 HA MET 47 HA MET 47 0.625 2.211 0.086 138 HB2 MET 47 HB2 MET 47 1.101 1.040 2.365 139 HB3 MET 47 HB3 MET 47 -0.154 2.109 2.996 140 HG2 MET 47 HG2 MET 47 -1.624 1.282 1.072 141 HG3 MET 47 HG3 MET 47 -0.412 0.026 0.820 142 HE1 MET 47 HE1 MET 47 -2.392 -1.691 1.128 143 HE2 MET 47 HE2 MET 47 -3.507 -0.359 1.464 144 HE3 MET 47 HE3 MET 47 -3.443 -1.751 2.542 145 H THR 48 H THR 48 0.585 4.857 2.379 146 HA THR 48 HA THR 48 -2.194 5.548 2.086 147 HB THR 48 HB THR 48 -1.413 7.821 2.878 148 HG1 THR 48 HG1 THR 48 0.705 8.117 3.250 149 HG21 THR 48 HG21 THR 48 -1.710 5.458 4.247 150 HG22 THR 48 HG22 THR 48 -1.490 7.036 5.004 151 HG23 THR 48 HG23 THR 48 -0.103 5.974 4.757 152 H LYS 49 H LYS 49 0.760 6.856 0.537 153 HA LYS 49 HA LYS 49 -0.495 8.682 -1.208 154 HB2 LYS 49 HB2 LYS 49 1.977 6.968 -1.569 155 HB3 LYS 49 HB3 LYS 49 1.480 8.181 -2.749 156 HG2 LYS 49 HG2 LYS 49 1.336 9.512 -0.297 157 HG3 LYS 49 HG3 LYS 49 2.807 8.547 -0.181 158 HD2 LYS 49 HD2 LYS 49 3.668 9.491 -2.236 159 HD3 LYS 49 HD3 LYS 49 2.144 10.325 -2.542 160 HE2 LYS 49 HE2 LYS 49 2.715 11.260 -0.054 161 HE3 LYS 49 HE3 LYS 49 4.344 11.033 -0.690 162 HZ1 LYS 49 HZ1 LYS 49 3.262 13.249 -1.137 163 HZ2 LYS 49 HZ2 LYS 49 2.232 12.439 -2.213 164 HZ3 LYS 49 HZ3 LYS 49 3.908 12.447 -2.489 165 H HIS 50 H HIS 50 0.005 5.197 -1.500 166 HA HIS 50 HA HIS 50 -0.856 4.808 -4.152 167 HB2 HIS 50 HB2 HIS 50 -0.125 2.823 -3.227 168 HB3 HIS 50 HB3 HIS 50 -0.867 3.159 -1.663 169 HD1 HIS 50 HD1 HIS 50 -2.980 3.550 -4.691 170 HD2 HIS 50 HD2 HIS 50 -2.262 0.620 -1.815 171 HE1 HIS 50 HE1 HIS 50 -4.844 1.863 -4.914 172 H LEU 51 H LEU 51 -2.789 5.130 -1.168 173 HA LEU 51 HA LEU 51 -5.310 4.744 -2.559 174 HB2 LEU 51 HB2 LEU 51 -5.303 6.324 -0.049 175 HB3 LEU 51 HB3 LEU 51 -6.267 4.914 -0.490 176 HG LEU 51 HG LEU 51 -3.354 4.893 0.350 177 HD11 LEU 51 HD11 LEU 51 -4.863 3.223 1.993 178 HD12 LEU 51 HD12 LEU 51 -5.893 4.637 1.769 179 HD13 LEU 51 HD13 LEU 51 -4.264 4.826 2.417 180 HD21 LEU 51 HD21 LEU 51 -5.160 2.863 -0.894 181 HD22 LEU 51 HD22 LEU 51 -4.071 2.311 0.378 182 HD23 LEU 51 HD23 LEU 51 -3.418 3.073 -1.072 183 H ARG 52 H ARG 52 -3.399 7.556 -1.540 184 HA ARG 52 HA ARG 52 -5.350 9.492 -2.477 185 HB2 ARG 52 HB2 ARG 52 -3.430 9.849 -0.770 186 HB3 ARG 52 HB3 ARG 52 -2.390 10.015 -2.185 187 HG2 ARG 52 HG2 ARG 52 -3.002 12.213 -2.024 188 HG3 ARG 52 HG3 ARG 52 -4.417 11.652 -2.915 189 HD2 ARG 52 HD2 ARG 52 -5.220 12.911 -1.023 190 HD3 ARG 52 HD3 ARG 52 -5.530 11.209 -0.687 191 HE ARG 52 HE ARG 52 -4.072 11.402 1.145 192 HH11 ARG 52 HH11 ARG 52 -3.438 13.801 -1.249 193 HH12 ARG 52 HH12 ARG 52 -2.206 14.591 -0.322 194 HH21 ARG 52 HH21 ARG 52 -2.467 12.420 2.369 195 HH22 ARG 52 HH22 ARG 52 -1.656 13.809 1.726 196 H THR 53 H THR 53 -3.021 7.475 -3.962 197 HA THR 53 HA THR 53 -2.982 9.157 -6.424 198 HB THR 53 HB THR 53 -0.893 7.943 -5.197 199 HG1 THR 53 HG1 THR 53 -1.133 7.993 -8.013 200 HG21 THR 53 HG21 THR 53 -1.567 5.993 -7.392 201 HG22 THR 53 HG22 THR 53 -2.124 5.716 -5.743 202 HG23 THR 53 HG23 THR 53 -0.398 5.822 -6.084 203 H HIS 54 H HIS 54 -4.664 6.623 -5.045 204 HA HIS 54 HA HIS 54 -5.042 4.571 -6.774 205 HB2 HIS 54 HB2 HIS 54 -6.706 5.931 -4.909 206 HB3 HIS 54 HB3 HIS 54 -7.668 5.659 -6.361 207 HD1 HIS 54 HD1 HIS 54 -6.879 3.000 -7.360 208 HD2 HIS 54 HD2 HIS 54 -7.118 3.752 -3.266 209 HE1 HIS 54 HE1 HIS 54 -7.159 0.749 -6.233 210 H GLY 55 H GLY 55 -6.111 4.194 -8.776 211 HA2 GLY 55 HA2 GLY 55 -7.553 5.172 -10.593 212 HA3 GLY 55 HA3 GLY 55 -6.640 6.666 -10.380 Start of MODEL 8 1 H1 GLU 29 H1 GLU 29 4.144 -13.600 3.796 2 H2 GLU 29 H2 GLU 29 5.607 -12.914 3.271 3 H3 GLU 29 H3 GLU 29 4.714 -13.918 2.230 4 HA GLU 29 HA GLU 29 4.347 -11.690 1.535 5 HB2 GLU 29 HB2 GLU 29 2.379 -13.183 1.522 6 HB3 GLU 29 HB3 GLU 29 2.006 -12.706 3.179 7 HG2 GLU 29 HG2 GLU 29 1.465 -10.497 2.550 8 HG3 GLU 29 HG3 GLU 29 2.285 -10.646 0.995 9 H LYS 30 H LYS 30 4.356 -9.529 2.081 10 HA LYS 30 HA LYS 30 4.978 -8.803 4.817 11 HB2 LYS 30 HB2 LYS 30 4.422 -7.189 2.320 12 HB3 LYS 30 HB3 LYS 30 4.792 -6.437 3.872 13 HG2 LYS 30 HG2 LYS 30 6.925 -6.592 2.981 14 HG3 LYS 30 HG3 LYS 30 6.830 -8.135 3.831 15 HD2 LYS 30 HD2 LYS 30 6.197 -9.284 1.782 16 HD3 LYS 30 HD3 LYS 30 6.119 -7.752 0.909 17 HE2 LYS 30 HE2 LYS 30 8.258 -8.334 0.320 18 HE3 LYS 30 HE3 LYS 30 8.633 -7.575 1.868 19 HZ1 LYS 30 HZ1 LYS 30 8.795 -10.335 1.100 20 HZ2 LYS 30 HZ2 LYS 30 7.952 -10.108 2.554 21 HZ3 LYS 30 HZ3 LYS 30 9.539 -9.523 2.394 22 HA PRO 31 HA PRO 31 0.660 -8.820 6.137 23 HB2 PRO 31 HB2 PRO 31 1.892 -7.196 8.320 24 HB3 PRO 31 HB3 PRO 31 0.821 -8.606 8.429 25 HG2 PRO 31 HG2 PRO 31 3.440 -8.790 8.906 26 HG3 PRO 31 HG3 PRO 31 2.530 -10.100 8.136 27 HD2 PRO 31 HD2 PRO 31 4.478 -8.205 6.923 28 HD3 PRO 31 HD3 PRO 31 4.054 -9.859 6.434 29 H PHE 32 H PHE 32 2.385 -6.364 4.804 30 HA PHE 32 HA PHE 32 0.331 -4.299 5.472 31 HB2 PHE 32 HB2 PHE 32 3.235 -4.191 4.870 32 HB3 PHE 32 HB3 PHE 32 2.254 -2.904 4.165 33 HD1 PHE 32 HD1 PHE 32 2.884 -4.691 7.393 34 HD2 PHE 32 HD2 PHE 32 1.584 -1.074 5.476 35 HE1 PHE 32 HE1 PHE 32 2.776 -3.562 9.599 36 HE2 PHE 32 HE2 PHE 32 1.476 0.056 7.681 37 HZ PHE 32 HZ PHE 32 2.073 -1.188 9.742 38 H SER 33 H SER 33 -0.966 -5.694 3.842 39 HA SER 33 HA SER 33 -0.253 -4.964 1.038 40 HB2 SER 33 HB2 SER 33 -2.466 -6.702 1.022 41 HB3 SER 33 HB3 SER 33 -0.799 -7.110 0.623 42 HG SER 33 HG SER 33 -1.403 -6.932 3.320 43 H CYS 34 H CYS 34 -2.049 -4.196 -0.348 44 HA CYS 34 HA CYS 34 -3.659 -2.211 1.028 45 HB2 CYS 34 HB2 CYS 34 -2.793 -1.857 -1.267 46 HB3 CYS 34 HB3 CYS 34 -3.820 -3.171 -1.844 47 H SER 35 H SER 35 -6.137 -2.168 0.177 48 HA SER 35 HA SER 35 -7.316 -4.638 1.284 49 HB2 SER 35 HB2 SER 35 -8.101 -1.843 1.064 50 HB3 SER 35 HB3 SER 35 -9.390 -2.919 0.535 51 HG SER 35 HG SER 35 -8.723 -2.346 2.990 52 H LEU 36 H LEU 36 -7.611 -2.664 -1.689 53 HA LEU 36 HA LEU 36 -8.561 -5.145 -3.065 54 HB2 LEU 36 HB2 LEU 36 -10.457 -3.633 -2.802 55 HB3 LEU 36 HB3 LEU 36 -9.519 -2.296 -3.468 56 HG LEU 36 HG LEU 36 -9.298 -3.532 -5.605 57 HD11 LEU 36 HD11 LEU 36 -9.433 -5.806 -5.116 58 HD12 LEU 36 HD12 LEU 36 -11.049 -5.501 -5.752 59 HD13 LEU 36 HD13 LEU 36 -10.790 -5.591 -4.010 60 HD21 LEU 36 HD21 LEU 36 -11.411 -2.085 -4.770 61 HD22 LEU 36 HD22 LEU 36 -12.229 -3.620 -5.064 62 HD23 LEU 36 HD23 LEU 36 -11.351 -2.823 -6.370 63 H CYS 37 H CYS 37 -6.463 -5.568 -3.886 64 HA CYS 37 HA CYS 37 -5.688 -4.894 -6.367 65 HB2 CYS 37 HB2 CYS 37 -4.003 -2.946 -5.949 66 HB3 CYS 37 HB3 CYS 37 -5.709 -2.551 -6.156 67 HA PRO 38 HA PRO 38 -2.424 -7.444 -4.738 68 HB2 PRO 38 HB2 PRO 38 -1.095 -7.893 -7.076 69 HB3 PRO 38 HB3 PRO 38 -2.638 -8.674 -6.677 70 HG2 PRO 38 HG2 PRO 38 -2.094 -6.359 -8.459 71 HG3 PRO 38 HG3 PRO 38 -3.256 -7.682 -8.647 72 HD2 PRO 38 HD2 PRO 38 -3.941 -5.157 -7.771 73 HD3 PRO 38 HD3 PRO 38 -4.862 -6.626 -7.380 74 H GLN 39 H GLN 39 -1.558 -5.398 -3.621 75 HA GLN 39 HA GLN 39 1.161 -4.878 -4.644 76 HB2 GLN 39 HB2 GLN 39 0.947 -2.466 -4.597 77 HB3 GLN 39 HB3 GLN 39 -0.317 -3.105 -5.648 78 HG2 GLN 39 HG2 GLN 39 -1.926 -2.985 -3.768 79 HG3 GLN 39 HG3 GLN 39 -0.662 -2.300 -2.745 80 HE21 GLN 39 HE21 GLN 39 0.492 -0.294 -3.964 81 HE22 GLN 39 HE22 GLN 39 -0.590 0.817 -4.654 82 H ARG 40 H ARG 40 2.599 -4.418 -2.963 83 HA ARG 40 HA ARG 40 1.391 -4.267 -0.229 84 HB2 ARG 40 HB2 ARG 40 4.114 -5.364 -0.384 85 HB3 ARG 40 HB3 ARG 40 2.708 -5.968 0.493 86 HG2 ARG 40 HG2 ARG 40 2.957 -7.650 -1.081 87 HG3 ARG 40 HG3 ARG 40 1.861 -6.575 -1.949 88 HD2 ARG 40 HD2 ARG 40 3.648 -7.152 -3.462 89 HD3 ARG 40 HD3 ARG 40 3.894 -5.477 -2.973 90 HE ARG 40 HE ARG 40 5.379 -7.713 -1.654 91 HH11 ARG 40 HH11 ARG 40 5.167 -4.636 -3.212 92 HH12 ARG 40 HH12 ARG 40 6.832 -4.246 -2.951 93 HH21 ARG 40 HH21 ARG 40 7.554 -7.213 -1.312 94 HH22 ARG 40 HH22 ARG 40 8.182 -5.701 -1.878 95 H SER 41 H SER 41 2.522 -2.932 1.288 96 HA SER 41 HA SER 41 4.587 -1.148 0.063 97 HB2 SER 41 HB2 SER 41 3.606 0.672 1.521 98 HB3 SER 41 HB3 SER 41 2.552 0.134 0.216 99 HG SER 41 HG SER 41 1.333 0.146 2.059 100 H ARG 42 H ARG 42 5.403 0.265 2.216 101 HA ARG 42 HA ARG 42 6.256 -1.844 4.162 102 HB2 ARG 42 HB2 ARG 42 7.754 0.556 3.076 103 HB3 ARG 42 HB3 ARG 42 8.306 -0.380 4.465 104 HG2 ARG 42 HG2 ARG 42 7.624 -2.211 2.375 105 HG3 ARG 42 HG3 ARG 42 8.674 -0.967 1.695 106 HD2 ARG 42 HD2 ARG 42 10.159 -1.336 3.769 107 HD3 ARG 42 HD3 ARG 42 9.229 -2.814 4.018 108 HE ARG 42 HE ARG 42 10.351 -2.514 1.321 109 HH11 ARG 42 HH11 ARG 42 10.683 -3.680 4.547 110 HH12 ARG 42 HH12 ARG 42 11.841 -4.899 4.129 111 HH21 ARG 42 HH21 ARG 42 11.859 -4.099 0.755 112 HH22 ARG 42 HH22 ARG 42 12.506 -5.137 1.981 113 H ASP 43 H ASP 43 6.030 1.727 3.931 114 HA ASP 43 HA ASP 43 5.037 1.710 6.752 115 HB2 ASP 43 HB2 ASP 43 7.235 2.988 5.902 116 HB3 ASP 43 HB3 ASP 43 6.042 4.218 5.486 117 H PHE 44 H PHE 44 3.427 3.469 7.227 118 HA PHE 44 HA PHE 44 1.235 3.384 5.399 119 HB2 PHE 44 HB2 PHE 44 1.266 3.933 7.948 120 HB3 PHE 44 HB3 PHE 44 1.575 5.589 7.424 121 HD1 PHE 44 HD1 PHE 44 -0.764 2.714 6.929 122 HD2 PHE 44 HD2 PHE 44 -0.190 6.964 6.679 123 HE1 PHE 44 HE1 PHE 44 -3.176 3.012 6.433 124 HE2 PHE 44 HE2 PHE 44 -2.601 7.260 6.183 125 HZ PHE 44 HZ PHE 44 -4.094 5.285 6.059 126 H SER 45 H SER 45 3.869 5.688 5.834 127 HA SER 45 HA SER 45 2.880 7.879 4.366 128 HB2 SER 45 HB2 SER 45 5.402 8.084 3.660 129 HB3 SER 45 HB3 SER 45 4.961 8.267 5.355 130 HG SER 45 HG SER 45 6.687 6.613 4.435 131 H ALA 46 H ALA 46 4.525 4.947 3.166 132 HA ALA 46 HA ALA 46 4.229 5.774 0.379 133 HB1 ALA 46 HB1 ALA 46 4.682 2.913 0.915 134 HB2 ALA 46 HB2 ALA 46 5.857 3.980 1.685 135 HB3 ALA 46 HB3 ALA 46 5.627 4.037 -0.063 136 H MET 47 H MET 47 2.625 3.451 2.554 137 HA MET 47 HA MET 47 0.862 2.308 0.643 138 HB2 MET 47 HB2 MET 47 1.218 1.533 3.031 139 HB3 MET 47 HB3 MET 47 0.186 2.869 3.543 140 HG2 MET 47 HG2 MET 47 -1.709 1.982 2.438 141 HG3 MET 47 HG3 MET 47 -0.731 0.892 1.456 142 HE1 MET 47 HE1 MET 47 -3.155 0.330 2.631 143 HE2 MET 47 HE2 MET 47 -3.297 0.274 4.393 144 HE3 MET 47 HE3 MET 47 -3.045 -1.210 3.477 145 H THR 48 H THR 48 0.809 5.404 2.274 146 HA THR 48 HA THR 48 -1.961 6.022 1.778 147 HB THR 48 HB THR 48 -1.095 8.433 2.002 148 HG1 THR 48 HG1 THR 48 1.004 8.302 1.537 149 HG21 THR 48 HG21 THR 48 -1.738 8.037 4.118 150 HG22 THR 48 HG22 THR 48 -0.137 7.383 4.463 151 HG23 THR 48 HG23 THR 48 -1.425 6.315 3.908 152 H LYS 49 H LYS 49 1.037 6.934 0.041 153 HA LYS 49 HA LYS 49 -0.146 8.372 -2.071 154 HB2 LYS 49 HB2 LYS 49 2.269 6.540 -2.051 155 HB3 LYS 49 HB3 LYS 49 1.827 7.533 -3.440 156 HG2 LYS 49 HG2 LYS 49 1.712 9.324 -1.323 157 HG3 LYS 49 HG3 LYS 49 3.109 8.321 -0.929 158 HD2 LYS 49 HD2 LYS 49 3.972 10.071 -2.292 159 HD3 LYS 49 HD3 LYS 49 3.848 8.675 -3.363 160 HE2 LYS 49 HE2 LYS 49 1.991 9.529 -4.485 161 HE3 LYS 49 HE3 LYS 49 1.524 10.560 -3.132 162 HZ1 LYS 49 HZ1 LYS 49 2.442 12.083 -4.544 163 HZ2 LYS 49 HZ2 LYS 49 3.578 10.996 -5.180 164 HZ3 LYS 49 HZ3 LYS 49 3.816 11.664 -3.636 165 H HIS 50 H HIS 50 0.241 4.894 -1.617 166 HA HIS 50 HA HIS 50 -0.614 3.999 -4.154 167 HB2 HIS 50 HB2 HIS 50 0.122 2.248 -2.830 168 HB3 HIS 50 HB3 HIS 50 -0.673 2.873 -1.383 169 HD1 HIS 50 HD1 HIS 50 -2.794 2.751 -4.396 170 HD2 HIS 50 HD2 HIS 50 -1.945 0.234 -1.186 171 HE1 HIS 50 HE1 HIS 50 -4.610 0.998 -4.366 172 H LEU 51 H LEU 51 -2.548 4.870 -1.275 173 HA LEU 51 HA LEU 51 -5.070 4.257 -2.564 174 HB2 LEU 51 HB2 LEU 51 -5.108 6.312 -0.447 175 HB3 LEU 51 HB3 LEU 51 -5.995 4.792 -0.556 176 HG LEU 51 HG LEU 51 -3.073 5.074 0.202 177 HD11 LEU 51 HD11 LEU 51 -5.614 4.706 1.765 178 HD12 LEU 51 HD12 LEU 51 -4.248 5.769 2.102 179 HD13 LEU 51 HD13 LEU 51 -4.102 4.033 2.375 180 HD21 LEU 51 HD21 LEU 51 -3.846 2.561 0.921 181 HD22 LEU 51 HD22 LEU 51 -3.052 2.937 -0.609 182 HD23 LEU 51 HD23 LEU 51 -4.808 2.791 -0.539 183 H ARG 52 H ARG 52 -3.082 7.165 -2.224 184 HA ARG 52 HA ARG 52 -5.051 8.897 -3.498 185 HB2 ARG 52 HB2 ARG 52 -2.081 9.250 -2.974 186 HB3 ARG 52 HB3 ARG 52 -3.137 10.513 -3.609 187 HG2 ARG 52 HG2 ARG 52 -4.115 9.169 -1.160 188 HG3 ARG 52 HG3 ARG 52 -2.661 10.146 -0.954 189 HD2 ARG 52 HD2 ARG 52 -5.050 11.222 -2.444 190 HD3 ARG 52 HD3 ARG 52 -4.955 11.324 -0.686 191 HE ARG 52 HE ARG 52 -2.517 12.336 -1.636 192 HH11 ARG 52 HH11 ARG 52 -5.892 12.970 -1.946 193 HH12 ARG 52 HH12 ARG 52 -5.686 14.672 -2.186 194 HH21 ARG 52 HH21 ARG 52 -2.228 14.556 -1.948 195 HH22 ARG 52 HH22 ARG 52 -3.611 15.571 -2.186 196 H THR 53 H THR 53 -2.554 6.726 -4.531 197 HA THR 53 HA THR 53 -2.551 7.843 -7.279 198 HB THR 53 HB THR 53 -0.512 6.812 -5.843 199 HG1 THR 53 HG1 THR 53 -0.486 6.084 -8.516 200 HG21 THR 53 HG21 THR 53 -1.266 4.471 -7.576 201 HG22 THR 53 HG22 THR 53 -1.852 4.575 -5.917 202 HG23 THR 53 HG23 THR 53 -0.120 4.535 -6.238 203 H HIS 54 H HIS 54 -4.283 5.620 -5.443 204 HA HIS 54 HA HIS 54 -4.769 3.333 -6.804 205 HB2 HIS 54 HB2 HIS 54 -6.355 5.053 -5.174 206 HB3 HIS 54 HB3 HIS 54 -7.352 4.550 -6.538 207 HD1 HIS 54 HD1 HIS 54 -6.545 1.724 -7.039 208 HD2 HIS 54 HD2 HIS 54 -6.887 3.231 -3.168 209 HE1 HIS 54 HE1 HIS 54 -6.892 -0.273 -5.522 210 H GLY 55 H GLY 55 -6.207 6.452 -7.836 211 HA2 GLY 55 HA2 GLY 55 -5.717 5.997 -10.612 212 HA3 GLY 55 HA3 GLY 55 -7.364 5.491 -10.240 Start of MODEL 9 1 H1 GLU 29 H1 GLU 29 6.486 -5.655 10.868 2 H2 GLU 29 H2 GLU 29 5.177 -6.512 10.205 3 H3 GLU 29 H3 GLU 29 6.253 -5.677 9.188 4 HA GLU 29 HA GLU 29 8.058 -7.177 10.061 5 HB2 GLU 29 HB2 GLU 29 5.571 -8.424 11.213 6 HB3 GLU 29 HB3 GLU 29 6.966 -9.425 10.807 7 HG2 GLU 29 HG2 GLU 29 6.789 -8.427 13.217 8 HG3 GLU 29 HG3 GLU 29 8.342 -8.373 12.384 9 H LYS 30 H LYS 30 4.924 -7.465 8.508 10 HA LYS 30 HA LYS 30 6.266 -8.953 6.290 11 HB2 LYS 30 HB2 LYS 30 3.474 -9.434 7.380 12 HB3 LYS 30 HB3 LYS 30 4.149 -10.206 5.944 13 HG2 LYS 30 HG2 LYS 30 4.968 -11.808 7.303 14 HG3 LYS 30 HG3 LYS 30 6.082 -10.596 7.935 15 HD2 LYS 30 HD2 LYS 30 4.951 -11.435 9.849 16 HD3 LYS 30 HD3 LYS 30 4.170 -9.893 9.502 17 HE2 LYS 30 HE2 LYS 30 2.855 -11.914 7.965 18 HE3 LYS 30 HE3 LYS 30 2.969 -12.481 9.630 19 HZ1 LYS 30 HZ1 LYS 30 1.242 -10.554 8.582 20 HZ2 LYS 30 HZ2 LYS 30 2.290 -9.762 9.653 21 HZ3 LYS 30 HZ3 LYS 30 1.368 -11.085 10.190 22 HA PRO 31 HA PRO 31 4.655 -5.731 3.745 23 HB2 PRO 31 HB2 PRO 31 4.362 -7.114 1.379 24 HB3 PRO 31 HB3 PRO 31 5.916 -6.528 2.001 25 HG2 PRO 31 HG2 PRO 31 4.750 -9.258 2.085 26 HG3 PRO 31 HG3 PRO 31 6.434 -8.750 1.868 27 HD2 PRO 31 HD2 PRO 31 5.459 -9.711 4.242 28 HD3 PRO 31 HD3 PRO 31 6.813 -8.564 4.139 29 H PHE 32 H PHE 32 2.664 -4.957 2.901 30 HA PHE 32 HA PHE 32 0.380 -6.885 3.066 31 HB2 PHE 32 HB2 PHE 32 0.673 -4.091 4.133 32 HB3 PHE 32 HB3 PHE 32 -0.921 -4.681 3.662 33 HD1 PHE 32 HD1 PHE 32 -1.329 -7.256 4.481 34 HD2 PHE 32 HD2 PHE 32 1.227 -4.367 6.371 35 HE1 PHE 32 HE1 PHE 32 -1.503 -8.501 6.620 36 HE2 PHE 32 HE2 PHE 32 1.054 -5.613 8.509 37 HZ PHE 32 HZ PHE 32 -0.311 -7.679 8.633 38 H SER 33 H SER 33 -0.959 -6.905 1.300 39 HA SER 33 HA SER 33 -0.260 -5.104 -0.944 40 HB2 SER 33 HB2 SER 33 -1.163 -6.703 -2.344 41 HB3 SER 33 HB3 SER 33 -0.740 -7.735 -0.981 42 HG SER 33 HG SER 33 -3.214 -6.882 -1.896 43 H CYS 34 H CYS 34 -2.155 -4.161 -2.204 44 HA CYS 34 HA CYS 34 -3.864 -2.696 -0.365 45 HB2 CYS 34 HB2 CYS 34 -3.090 -1.597 -2.390 46 HB3 CYS 34 HB3 CYS 34 -3.828 -2.848 -3.393 47 H SER 35 H SER 35 -6.336 -2.560 -1.195 48 HA SER 35 HA SER 35 -7.399 -5.261 -0.752 49 HB2 SER 35 HB2 SER 35 -9.203 -4.173 0.076 50 HB3 SER 35 HB3 SER 35 -8.243 -2.703 -0.073 51 HG SER 35 HG SER 35 -9.866 -2.191 -1.347 52 H LEU 36 H LEU 36 -7.564 -2.773 -3.316 53 HA LEU 36 HA LEU 36 -8.259 -4.966 -5.213 54 HB2 LEU 36 HB2 LEU 36 -10.279 -3.540 -4.460 55 HB3 LEU 36 HB3 LEU 36 -9.546 -2.244 -5.408 56 HG LEU 36 HG LEU 36 -9.999 -4.986 -6.584 57 HD11 LEU 36 HD11 LEU 36 -12.078 -3.914 -7.606 58 HD12 LEU 36 HD12 LEU 36 -11.920 -2.657 -6.378 59 HD13 LEU 36 HD13 LEU 36 -12.194 -4.333 -5.897 60 HD21 LEU 36 HD21 LEU 36 -9.425 -2.207 -7.602 61 HD22 LEU 36 HD22 LEU 36 -10.167 -3.411 -8.655 62 HD23 LEU 36 HD23 LEU 36 -8.575 -3.709 -7.959 63 H CYS 37 H CYS 37 -6.135 -4.898 -6.054 64 HA CYS 37 HA CYS 37 -5.497 -3.539 -8.291 65 HB2 CYS 37 HB2 CYS 37 -4.027 -1.588 -7.337 66 HB3 CYS 37 HB3 CYS 37 -5.763 -1.344 -7.523 67 HA PRO 38 HA PRO 38 -1.905 -5.988 -7.412 68 HB2 PRO 38 HB2 PRO 38 -0.481 -5.431 -9.677 69 HB3 PRO 38 HB3 PRO 38 -1.887 -6.514 -9.654 70 HG2 PRO 38 HG2 PRO 38 -1.689 -3.686 -10.547 71 HG3 PRO 38 HG3 PRO 38 -2.637 -5.023 -11.219 72 HD2 PRO 38 HD2 PRO 38 -3.703 -3.048 -9.616 73 HD3 PRO 38 HD3 PRO 38 -4.393 -4.679 -9.770 74 H GLN 39 H GLN 39 -1.374 -4.329 -5.626 75 HA GLN 39 HA GLN 39 1.266 -3.157 -6.233 76 HB2 GLN 39 HB2 GLN 39 0.748 -0.944 -5.659 77 HB3 GLN 39 HB3 GLN 39 -0.666 -1.429 -6.597 78 HG2 GLN 39 HG2 GLN 39 -1.682 -2.157 -4.338 79 HG3 GLN 39 HG3 GLN 39 -0.398 -1.197 -3.600 80 HE21 GLN 39 HE21 GLN 39 -0.213 1.122 -4.789 81 HE22 GLN 39 HE22 GLN 39 -1.699 1.912 -5.014 82 H ARG 40 H ARG 40 2.600 -3.177 -4.425 83 HA ARG 40 HA ARG 40 1.325 -3.942 -1.832 84 HB2 ARG 40 HB2 ARG 40 3.756 -5.135 -1.643 85 HB3 ARG 40 HB3 ARG 40 2.314 -5.967 -2.226 86 HG2 ARG 40 HG2 ARG 40 4.150 -6.315 -3.803 87 HG3 ARG 40 HG3 ARG 40 2.911 -5.308 -4.552 88 HD2 ARG 40 HD2 ARG 40 4.278 -3.495 -4.662 89 HD3 ARG 40 HD3 ARG 40 4.958 -3.799 -3.063 90 HE ARG 40 HE ARG 40 6.146 -4.603 -5.561 91 HH11 ARG 40 HH11 ARG 40 5.539 -5.565 -2.307 92 HH12 ARG 40 HH12 ARG 40 6.937 -6.583 -2.206 93 HH21 ARG 40 HH21 ARG 40 7.975 -5.927 -5.449 94 HH22 ARG 40 HH22 ARG 40 8.316 -6.788 -3.986 95 H SER 41 H SER 41 2.494 -3.212 0.058 96 HA SER 41 HA SER 41 4.671 -1.248 -0.468 97 HB2 SER 41 HB2 SER 41 2.903 -0.327 1.641 98 HB3 SER 41 HB3 SER 41 3.454 0.526 0.201 99 HG SER 41 HG SER 41 1.384 0.305 -0.261 100 H ARG 42 H ARG 42 5.850 -0.697 1.578 101 HA ARG 42 HA ARG 42 5.892 -3.073 3.378 102 HB2 ARG 42 HB2 ARG 42 7.932 -1.210 2.330 103 HB3 ARG 42 HB3 ARG 42 8.118 -1.626 4.033 104 HG2 ARG 42 HG2 ARG 42 8.513 -3.855 3.591 105 HG3 ARG 42 HG3 ARG 42 7.528 -3.847 2.127 106 HD2 ARG 42 HD2 ARG 42 10.119 -3.997 1.879 107 HD3 ARG 42 HD3 ARG 42 9.235 -2.888 0.829 108 HE ARG 42 HE ARG 42 10.141 -1.048 2.066 109 HH11 ARG 42 HH11 ARG 42 10.912 -4.143 3.373 110 HH12 ARG 42 HH12 ARG 42 12.142 -3.538 4.432 111 HH21 ARG 42 HH21 ARG 42 11.739 -0.238 3.445 112 HH22 ARG 42 HH22 ARG 42 12.610 -1.327 4.473 113 H ASP 43 H ASP 43 5.646 0.452 3.353 114 HA ASP 43 HA ASP 43 4.890 0.315 6.246 115 HB2 ASP 43 HB2 ASP 43 7.117 1.507 5.572 116 HB3 ASP 43 HB3 ASP 43 6.057 2.786 4.980 117 H PHE 44 H PHE 44 3.000 1.413 6.804 118 HA PHE 44 HA PHE 44 0.970 1.824 4.940 119 HB2 PHE 44 HB2 PHE 44 0.897 1.910 7.545 120 HB3 PHE 44 HB3 PHE 44 1.197 3.636 7.335 121 HD1 PHE 44 HD1 PHE 44 -0.928 1.013 5.676 122 HD2 PHE 44 HD2 PHE 44 -0.708 4.964 7.349 123 HE1 PHE 44 HE1 PHE 44 -3.323 1.372 5.145 124 HE2 PHE 44 HE2 PHE 44 -3.103 5.321 6.818 125 HZ PHE 44 HZ PHE 44 -4.411 3.526 5.716 126 H SER 45 H SER 45 3.533 4.051 5.902 127 HA SER 45 HA SER 45 2.603 6.466 4.842 128 HB2 SER 45 HB2 SER 45 5.008 6.983 4.368 129 HB3 SER 45 HB3 SER 45 4.752 6.326 5.981 130 HG SER 45 HG SER 45 5.984 5.208 3.748 131 H ALA 46 H ALA 46 4.488 3.989 3.066 132 HA ALA 46 HA ALA 46 4.023 5.255 0.502 133 HB1 ALA 46 HB1 ALA 46 5.266 2.735 1.482 134 HB2 ALA 46 HB2 ALA 46 5.879 3.914 0.323 135 HB3 ALA 46 HB3 ALA 46 4.678 2.724 -0.180 136 H MET 47 H MET 47 2.338 2.865 2.433 137 HA MET 47 HA MET 47 0.651 1.884 0.290 138 HB2 MET 47 HB2 MET 47 1.157 0.906 2.708 139 HB3 MET 47 HB3 MET 47 -0.255 1.870 3.146 140 HG2 MET 47 HG2 MET 47 -1.658 0.699 1.620 141 HG3 MET 47 HG3 MET 47 -0.280 -0.036 0.800 142 HE1 MET 47 HE1 MET 47 -2.771 -2.384 2.731 143 HE2 MET 47 HE2 MET 47 -1.588 -2.889 1.516 144 HE3 MET 47 HE3 MET 47 -2.507 -1.402 1.292 145 H THR 48 H THR 48 0.590 4.658 2.407 146 HA THR 48 HA THR 48 -2.224 5.257 2.071 147 HB THR 48 HB THR 48 -1.220 7.662 2.652 148 HG1 THR 48 HG1 THR 48 0.706 7.396 3.804 149 HG21 THR 48 HG21 THR 48 -1.709 5.240 4.338 150 HG22 THR 48 HG22 THR 48 -2.606 6.757 4.270 151 HG23 THR 48 HG23 THR 48 -1.058 6.686 5.112 152 H LYS 49 H LYS 49 0.752 6.531 0.539 153 HA LYS 49 HA LYS 49 -0.446 8.366 -1.225 154 HB2 LYS 49 HB2 LYS 49 1.957 6.556 -1.576 155 HB3 LYS 49 HB3 LYS 49 1.489 7.752 -2.787 156 HG2 LYS 49 HG2 LYS 49 1.704 8.663 0.050 157 HG3 LYS 49 HG3 LYS 49 3.202 8.358 -0.829 158 HD2 LYS 49 HD2 LYS 49 2.516 9.890 -2.605 159 HD3 LYS 49 HD3 LYS 49 0.960 10.146 -1.814 160 HE2 LYS 49 HE2 LYS 49 1.969 11.909 -0.805 161 HE3 LYS 49 HE3 LYS 49 2.744 10.696 0.214 162 HZ1 LYS 49 HZ1 LYS 49 4.546 10.579 -1.443 163 HZ2 LYS 49 HZ2 LYS 49 4.410 12.111 -0.727 164 HZ3 LYS 49 HZ3 LYS 49 3.819 11.855 -2.300 165 H HIS 50 H HIS 50 -0.109 4.867 -1.446 166 HA HIS 50 HA HIS 50 -0.976 4.427 -4.079 167 HB2 HIS 50 HB2 HIS 50 -0.443 2.413 -3.124 168 HB3 HIS 50 HB3 HIS 50 -1.041 2.896 -1.536 169 HD1 HIS 50 HD1 HIS 50 -3.204 3.188 -4.580 170 HD2 HIS 50 HD2 HIS 50 -2.774 0.637 -1.311 171 HE1 HIS 50 HE1 HIS 50 -5.253 1.711 -4.555 172 H LEU 51 H LEU 51 -2.976 4.787 -1.121 173 HA LEU 51 HA LEU 51 -5.485 4.576 -2.503 174 HB2 LEU 51 HB2 LEU 51 -4.715 5.898 0.113 175 HB3 LEU 51 HB3 LEU 51 -6.380 5.802 -0.461 176 HG LEU 51 HG LEU 51 -6.032 3.286 -0.666 177 HD11 LEU 51 HD11 LEU 51 -3.500 4.104 0.755 178 HD12 LEU 51 HD12 LEU 51 -3.675 3.051 -0.647 179 HD13 LEU 51 HD13 LEU 51 -4.177 2.488 0.947 180 HD21 LEU 51 HD21 LEU 51 -6.998 4.737 1.364 181 HD22 LEU 51 HD22 LEU 51 -5.602 4.048 2.192 182 HD23 LEU 51 HD23 LEU 51 -6.821 2.987 1.487 183 H ARG 52 H ARG 52 -3.371 7.314 -1.722 184 HA ARG 52 HA ARG 52 -5.192 9.304 -2.810 185 HB2 ARG 52 HB2 ARG 52 -3.323 9.748 -1.130 186 HB3 ARG 52 HB3 ARG 52 -2.191 9.566 -2.471 187 HG2 ARG 52 HG2 ARG 52 -3.711 11.316 -3.674 188 HG3 ARG 52 HG3 ARG 52 -4.283 11.687 -2.047 189 HD2 ARG 52 HD2 ARG 52 -1.520 11.573 -1.752 190 HD3 ARG 52 HD3 ARG 52 -1.738 12.363 -3.314 191 HE ARG 52 HE ARG 52 -3.537 13.633 -1.587 192 HH11 ARG 52 HH11 ARG 52 -0.151 13.007 -1.781 193 HH12 ARG 52 HH12 ARG 52 0.300 14.456 -0.945 194 HH21 ARG 52 HH21 ARG 52 -2.967 15.529 -0.496 195 HH22 ARG 52 HH22 ARG 52 -1.295 15.884 -0.219 196 H THR 53 H THR 53 -2.905 7.069 -4.088 197 HA THR 53 HA THR 53 -2.755 8.517 -6.679 198 HB THR 53 HB THR 53 -0.846 7.102 -5.299 199 HG1 THR 53 HG1 THR 53 -0.781 7.078 -8.094 200 HG21 THR 53 HG21 THR 53 -1.692 5.279 -7.552 201 HG22 THR 53 HG22 THR 53 -2.228 5.014 -5.894 202 HG23 THR 53 HG23 THR 53 -0.510 4.969 -6.281 203 H HIS 54 H HIS 54 -4.618 6.176 -5.121 204 HA HIS 54 HA HIS 54 -5.211 4.117 -6.792 205 HB2 HIS 54 HB2 HIS 54 -6.692 5.630 -4.886 206 HB3 HIS 54 HB3 HIS 54 -7.732 5.397 -6.289 207 HD1 HIS 54 HD1 HIS 54 -7.088 2.653 -7.245 208 HD2 HIS 54 HD2 HIS 54 -7.280 3.542 -3.176 209 HE1 HIS 54 HE1 HIS 54 -7.515 0.458 -6.053 210 H GLY 55 H GLY 55 -6.517 7.414 -7.309 211 HA2 GLY 55 HA2 GLY 55 -6.178 8.157 -9.760 212 HA3 GLY 55 HA3 GLY 55 -7.001 6.647 -10.155 Start of MODEL 10 1 H1 GLU 29 H1 GLU 29 5.603 -13.203 9.187 2 H2 GLU 29 H2 GLU 29 4.302 -12.884 8.143 3 H3 GLU 29 H3 GLU 29 4.299 -12.261 9.724 4 HA GLU 29 HA GLU 29 5.020 -10.397 8.719 5 HB2 GLU 29 HB2 GLU 29 7.488 -12.147 8.882 6 HB3 GLU 29 HB3 GLU 29 7.553 -10.418 8.536 7 HG2 GLU 29 HG2 GLU 29 7.606 -10.128 10.780 8 HG3 GLU 29 HG3 GLU 29 5.893 -10.544 10.749 9 H LYS 30 H LYS 30 3.920 -10.430 6.675 10 HA LYS 30 HA LYS 30 5.722 -11.110 4.391 11 HB2 LYS 30 HB2 LYS 30 3.560 -11.663 3.131 12 HB3 LYS 30 HB3 LYS 30 4.070 -12.831 4.350 13 HG2 LYS 30 HG2 LYS 30 2.418 -12.168 5.870 14 HG3 LYS 30 HG3 LYS 30 2.217 -10.590 5.111 15 HD2 LYS 30 HD2 LYS 30 1.027 -11.505 3.269 16 HD3 LYS 30 HD3 LYS 30 1.525 -13.150 3.665 17 HE2 LYS 30 HE2 LYS 30 -0.342 -11.399 5.290 18 HE3 LYS 30 HE3 LYS 30 -0.791 -12.829 4.360 19 HZ1 LYS 30 HZ1 LYS 30 1.148 -13.814 5.893 20 HZ2 LYS 30 HZ2 LYS 30 -0.493 -13.847 6.324 21 HZ3 LYS 30 HZ3 LYS 30 0.521 -12.630 6.939 22 HA PRO 31 HA PRO 31 5.337 -7.010 2.858 23 HB2 PRO 31 HB2 PRO 31 4.257 -8.273 0.368 24 HB3 PRO 31 HB3 PRO 31 5.561 -7.085 0.555 25 HG2 PRO 31 HG2 PRO 31 6.035 -9.688 0.102 26 HG3 PRO 31 HG3 PRO 31 7.118 -8.669 1.062 27 HD2 PRO 31 HD2 PRO 31 5.337 -10.848 1.960 28 HD3 PRO 31 HD3 PRO 31 6.742 -10.131 2.777 29 H PHE 32 H PHE 32 3.682 -5.731 3.582 30 HA PHE 32 HA PHE 32 0.927 -6.589 3.610 31 HB2 PHE 32 HB2 PHE 32 2.239 -3.898 4.059 32 HB3 PHE 32 HB3 PHE 32 0.504 -4.161 4.230 33 HD1 PHE 32 HD1 PHE 32 -0.348 -5.805 5.925 34 HD2 PHE 32 HD2 PHE 32 3.783 -4.645 5.726 35 HE1 PHE 32 HE1 PHE 32 0.012 -6.694 8.212 36 HE2 PHE 32 HE2 PHE 32 4.143 -5.534 8.014 37 HZ PHE 32 HZ PHE 32 2.257 -6.559 9.256 38 H SER 33 H SER 33 -0.522 -6.481 1.964 39 HA SER 33 HA SER 33 0.142 -4.703 -0.348 40 HB2 SER 33 HB2 SER 33 -1.776 -6.984 -0.612 41 HB3 SER 33 HB3 SER 33 -0.677 -6.302 -1.808 42 HG SER 33 HG SER 33 0.726 -7.736 -1.210 43 H CYS 34 H CYS 34 -1.697 -3.658 -1.401 44 HA CYS 34 HA CYS 34 -3.633 -2.653 0.517 45 HB2 CYS 34 HB2 CYS 34 -2.825 -1.182 -1.240 46 HB3 CYS 34 HB3 CYS 34 -3.387 -2.298 -2.484 47 H SER 35 H SER 35 -6.057 -2.575 -0.411 48 HA SER 35 HA SER 35 -7.010 -5.299 -0.313 49 HB2 SER 35 HB2 SER 35 -9.119 -3.721 -1.245 50 HB3 SER 35 HB3 SER 35 -8.776 -4.113 0.436 51 HG SER 35 HG SER 35 -7.896 -2.188 0.718 52 H LEU 36 H LEU 36 -8.079 -3.014 -2.811 53 HA LEU 36 HA LEU 36 -7.755 -5.208 -4.799 54 HB2 LEU 36 HB2 LEU 36 -10.010 -4.122 -4.497 55 HB3 LEU 36 HB3 LEU 36 -9.303 -2.618 -5.086 56 HG LEU 36 HG LEU 36 -8.683 -3.726 -7.197 57 HD11 LEU 36 HD11 LEU 36 -9.612 -6.104 -5.670 58 HD12 LEU 36 HD12 LEU 36 -8.335 -5.972 -6.880 59 HD13 LEU 36 HD13 LEU 36 -10.023 -6.061 -7.384 60 HD21 LEU 36 HD21 LEU 36 -11.122 -4.328 -7.898 61 HD22 LEU 36 HD22 LEU 36 -10.788 -2.683 -7.355 62 HD23 LEU 36 HD23 LEU 36 -11.545 -3.838 -6.257 63 H CYS 37 H CYS 37 -5.533 -4.931 -5.268 64 HA CYS 37 HA CYS 37 -4.705 -3.447 -7.400 65 HB2 CYS 37 HB2 CYS 37 -3.498 -1.484 -6.089 66 HB3 CYS 37 HB3 CYS 37 -5.168 -1.309 -6.623 67 HA PRO 38 HA PRO 38 -1.619 -6.377 -5.671 68 HB2 PRO 38 HB2 PRO 38 -0.619 -5.866 -8.442 69 HB3 PRO 38 HB3 PRO 38 -0.806 -7.403 -7.575 70 HG2 PRO 38 HG2 PRO 38 -2.522 -6.644 -9.471 71 HG3 PRO 38 HG3 PRO 38 -3.043 -7.551 -8.043 72 HD2 PRO 38 HD2 PRO 38 -3.483 -4.684 -8.706 73 HD3 PRO 38 HD3 PRO 38 -4.459 -5.773 -7.696 74 H GLN 39 H GLN 39 -0.908 -4.482 -4.309 75 HA GLN 39 HA GLN 39 1.710 -3.495 -5.282 76 HB2 GLN 39 HB2 GLN 39 1.247 -1.197 -4.831 77 HB3 GLN 39 HB3 GLN 39 -0.117 -1.772 -5.790 78 HG2 GLN 39 HG2 GLN 39 -1.308 -0.782 -4.093 79 HG3 GLN 39 HG3 GLN 39 -1.058 -2.357 -3.340 80 HE21 GLN 39 HE21 GLN 39 -0.215 1.037 -3.168 81 HE22 GLN 39 HE22 GLN 39 0.755 0.926 -1.780 82 H ARG 40 H ARG 40 3.199 -3.499 -3.633 83 HA ARG 40 HA ARG 40 2.142 -3.991 -0.880 84 HB2 ARG 40 HB2 ARG 40 4.630 -4.841 -0.603 85 HB3 ARG 40 HB3 ARG 40 3.416 -5.881 -1.349 86 HG2 ARG 40 HG2 ARG 40 4.866 -4.008 -3.153 87 HG3 ARG 40 HG3 ARG 40 5.786 -5.374 -2.519 88 HD2 ARG 40 HD2 ARG 40 3.181 -5.500 -4.062 89 HD3 ARG 40 HD3 ARG 40 4.763 -6.059 -4.607 90 HE ARG 40 HE ARG 40 2.955 -7.529 -2.891 91 HH11 ARG 40 HH11 ARG 40 6.254 -6.806 -3.583 92 HH12 ARG 40 HH12 ARG 40 6.853 -8.308 -2.961 93 HH21 ARG 40 HH21 ARG 40 3.717 -9.495 -2.076 94 HH22 ARG 40 HH22 ARG 40 5.416 -9.830 -2.109 95 H SER 41 H SER 41 2.695 -2.547 0.706 96 HA SER 41 HA SER 41 4.734 -0.472 0.002 97 HB2 SER 41 HB2 SER 41 3.243 0.825 1.820 98 HB3 SER 41 HB3 SER 41 2.855 0.852 0.103 99 HG SER 41 HG SER 41 1.713 -1.272 0.833 100 H ARG 42 H ARG 42 5.822 0.474 1.950 101 HA ARG 42 HA ARG 42 6.032 -1.564 4.132 102 HB2 ARG 42 HB2 ARG 42 8.029 -1.073 2.462 103 HB3 ARG 42 HB3 ARG 42 8.275 0.324 3.509 104 HG2 ARG 42 HG2 ARG 42 8.669 -1.015 5.410 105 HG3 ARG 42 HG3 ARG 42 7.938 -2.439 4.667 106 HD2 ARG 42 HD2 ARG 42 9.835 -2.260 2.919 107 HD3 ARG 42 HD3 ARG 42 10.618 -1.187 4.079 108 HE ARG 42 HE ARG 42 10.394 -4.068 4.322 109 HH11 ARG 42 HH11 ARG 42 10.482 -1.058 6.000 110 HH12 ARG 42 HH12 ARG 42 11.111 -1.740 7.462 111 HH21 ARG 42 HH21 ARG 42 11.214 -4.977 6.222 112 HH22 ARG 42 HH22 ARG 42 11.526 -3.958 7.588 113 H ASP 43 H ASP 43 5.080 1.569 3.392 114 HA ASP 43 HA ASP 43 5.044 2.262 6.274 115 HB2 ASP 43 HB2 ASP 43 6.383 3.885 4.108 116 HB3 ASP 43 HB3 ASP 43 5.776 4.642 5.580 117 H PHE 44 H PHE 44 3.551 4.140 6.669 118 HA PHE 44 HA PHE 44 1.127 3.826 5.122 119 HB2 PHE 44 HB2 PHE 44 1.360 4.478 7.613 120 HB3 PHE 44 HB3 PHE 44 1.666 6.110 7.017 121 HD1 PHE 44 HD1 PHE 44 -0.753 3.274 6.589 122 HD2 PHE 44 HD2 PHE 44 -0.144 7.527 6.591 123 HE1 PHE 44 HE1 PHE 44 -3.189 3.623 6.284 124 HE2 PHE 44 HE2 PHE 44 -2.580 7.875 6.286 125 HZ PHE 44 HZ PHE 44 -4.103 5.923 6.132 126 H SER 45 H SER 45 3.634 6.339 5.317 127 HA SER 45 HA SER 45 2.464 8.350 3.766 128 HB2 SER 45 HB2 SER 45 5.308 7.640 3.182 129 HB3 SER 45 HB3 SER 45 4.593 9.215 3.515 130 HG SER 45 HG SER 45 4.277 7.593 5.629 131 H ALA 46 H ALA 46 4.467 5.650 2.514 132 HA ALA 46 HA ALA 46 3.899 6.213 -0.243 133 HB1 ALA 46 HB1 ALA 46 4.395 3.489 -0.142 134 HB2 ALA 46 HB2 ALA 46 5.216 4.091 1.299 135 HB3 ALA 46 HB3 ALA 46 5.626 4.744 -0.287 136 H MET 47 H MET 47 2.206 4.401 2.238 137 HA MET 47 HA MET 47 0.407 3.039 0.410 138 HB2 MET 47 HB2 MET 47 0.924 2.323 2.793 139 HB3 MET 47 HB3 MET 47 -0.083 3.667 3.331 140 HG2 MET 47 HG2 MET 47 -1.923 2.708 1.840 141 HG3 MET 47 HG3 MET 47 -0.920 1.264 1.699 142 HE1 MET 47 HE1 MET 47 -3.732 0.163 4.083 143 HE2 MET 47 HE2 MET 47 -3.152 0.279 2.417 144 HE3 MET 47 HE3 MET 47 -4.035 1.620 3.141 145 H THR 48 H THR 48 0.398 6.121 2.125 146 HA THR 48 HA THR 48 -2.367 6.754 1.724 147 HB THR 48 HB THR 48 -1.313 9.194 1.754 148 HG1 THR 48 HG1 THR 48 0.729 9.245 2.341 149 HG21 THR 48 HG21 THR 48 -1.192 9.001 4.249 150 HG22 THR 48 HG22 THR 48 -1.313 7.250 4.077 151 HG23 THR 48 HG23 THR 48 -2.648 8.281 3.565 152 H LYS 49 H LYS 49 0.527 7.731 -0.153 153 HA LYS 49 HA LYS 49 -0.825 9.093 -2.225 154 HB2 LYS 49 HB2 LYS 49 1.723 7.461 -2.215 155 HB3 LYS 49 HB3 LYS 49 1.155 8.298 -3.662 156 HG2 LYS 49 HG2 LYS 49 0.960 10.361 -2.027 157 HG3 LYS 49 HG3 LYS 49 2.127 9.451 -1.066 158 HD2 LYS 49 HD2 LYS 49 3.488 9.220 -3.233 159 HD3 LYS 49 HD3 LYS 49 2.434 10.471 -3.894 160 HE2 LYS 49 HE2 LYS 49 4.126 10.728 -1.390 161 HE3 LYS 49 HE3 LYS 49 4.477 11.472 -2.950 162 HZ1 LYS 49 HZ1 LYS 49 3.406 13.127 -1.737 163 HZ2 LYS 49 HZ2 LYS 49 2.256 12.059 -1.091 164 HZ3 LYS 49 HZ3 LYS 49 2.178 12.500 -2.730 165 H HIS 50 H HIS 50 -0.215 5.652 -1.743 166 HA HIS 50 HA HIS 50 -1.084 4.668 -4.241 167 HB2 HIS 50 HB2 HIS 50 -0.245 2.954 -2.953 168 HB3 HIS 50 HB3 HIS 50 -0.947 3.591 -1.465 169 HD1 HIS 50 HD1 HIS 50 -3.165 3.205 -4.427 170 HD2 HIS 50 HD2 HIS 50 -2.235 1.046 -0.986 171 HE1 HIS 50 HE1 HIS 50 -4.944 1.429 -4.197 172 H LEU 51 H LEU 51 -2.978 5.564 -1.353 173 HA LEU 51 HA LEU 51 -5.501 4.743 -2.535 174 HB2 LEU 51 HB2 LEU 51 -5.587 6.873 -0.490 175 HB3 LEU 51 HB3 LEU 51 -6.405 5.312 -0.523 176 HG LEU 51 HG LEU 51 -3.483 5.759 0.153 177 HD11 LEU 51 HD11 LEU 51 -4.962 6.511 1.946 178 HD12 LEU 51 HD12 LEU 51 -4.203 4.991 2.414 179 HD13 LEU 51 HD13 LEU 51 -5.876 5.005 1.857 180 HD21 LEU 51 HD21 LEU 51 -3.400 3.605 -0.632 181 HD22 LEU 51 HD22 LEU 51 -5.134 3.358 -0.432 182 HD23 LEU 51 HD23 LEU 51 -4.061 3.241 0.962 183 H ARG 52 H ARG 52 -3.686 7.779 -2.339 184 HA ARG 52 HA ARG 52 -5.786 9.334 -3.633 185 HB2 ARG 52 HB2 ARG 52 -2.866 9.858 -3.028 186 HB3 ARG 52 HB3 ARG 52 -3.867 11.014 -3.906 187 HG2 ARG 52 HG2 ARG 52 -5.522 10.802 -1.942 188 HG3 ARG 52 HG3 ARG 52 -4.193 10.038 -1.069 189 HD2 ARG 52 HD2 ARG 52 -3.775 12.674 -2.461 190 HD3 ARG 52 HD3 ARG 52 -4.500 12.620 -0.855 191 HE ARG 52 HE ARG 52 -1.952 11.163 -1.184 192 HH11 ARG 52 HH11 ARG 52 -3.699 13.959 -0.183 193 HH12 ARG 52 HH12 ARG 52 -2.450 14.524 0.877 194 HH21 ARG 52 HH21 ARG 52 -0.310 11.883 0.193 195 HH22 ARG 52 HH22 ARG 52 -0.532 13.349 1.088 196 H THR 53 H THR 53 -3.182 7.287 -4.636 197 HA THR 53 HA THR 53 -3.261 8.316 -7.414 198 HB THR 53 HB THR 53 -1.170 7.399 -5.973 199 HG1 THR 53 HG1 THR 53 -1.242 6.639 -8.659 200 HG21 THR 53 HG21 THR 53 -2.403 5.119 -5.937 201 HG22 THR 53 HG22 THR 53 -0.689 5.123 -6.352 202 HG23 THR 53 HG23 THR 53 -1.904 4.986 -7.623 203 H HIS 54 H HIS 54 -4.826 6.024 -5.478 204 HA HIS 54 HA HIS 54 -5.261 3.706 -6.784 205 HB2 HIS 54 HB2 HIS 54 -6.890 5.404 -5.166 206 HB3 HIS 54 HB3 HIS 54 -7.889 4.802 -6.488 207 HD1 HIS 54 HD1 HIS 54 -6.945 2.006 -6.909 208 HD2 HIS 54 HD2 HIS 54 -7.282 3.631 -3.084 209 HE1 HIS 54 HE1 HIS 54 -7.161 0.049 -5.317 210 H GLY 55 H GLY 55 -7.672 6.139 -7.687 211 HA2 GLY 55 HA2 GLY 55 -8.551 6.703 -9.788 212 HA3 GLY 55 HA3 GLY 55 -6.934 6.403 -10.430 Start of MODEL 11 1 H1 GLU 29 H1 GLU 29 7.372 -7.442 9.868 2 H2 GLU 29 H2 GLU 29 6.800 -6.190 10.866 3 H3 GLU 29 H3 GLU 29 8.140 -5.930 9.854 4 HA GLU 29 HA GLU 29 5.318 -5.829 9.251 5 HB2 GLU 29 HB2 GLU 29 7.872 -4.714 8.063 6 HB3 GLU 29 HB3 GLU 29 6.273 -4.393 7.389 7 HG2 GLU 29 HG2 GLU 29 6.458 -2.582 8.815 8 HG3 GLU 29 HG3 GLU 29 5.727 -3.752 9.914 9 H LYS 30 H LYS 30 4.401 -7.494 8.146 10 HA LYS 30 HA LYS 30 6.053 -9.157 6.348 11 HB2 LYS 30 HB2 LYS 30 3.699 -10.297 6.064 12 HB3 LYS 30 HB3 LYS 30 4.594 -10.516 7.568 13 HG2 LYS 30 HG2 LYS 30 3.281 -8.899 8.712 14 HG3 LYS 30 HG3 LYS 30 2.614 -8.263 7.208 15 HD2 LYS 30 HD2 LYS 30 1.001 -9.851 7.120 16 HD3 LYS 30 HD3 LYS 30 2.122 -11.135 7.576 17 HE2 LYS 30 HE2 LYS 30 1.256 -9.124 9.634 18 HE3 LYS 30 HE3 LYS 30 0.190 -10.468 9.226 19 HZ1 LYS 30 HZ1 LYS 30 2.953 -11.195 9.657 20 HZ2 LYS 30 HZ2 LYS 30 1.535 -11.943 10.209 21 HZ3 LYS 30 HZ3 LYS 30 2.160 -10.596 11.035 22 HA PRO 31 HA PRO 31 5.189 -7.325 2.450 23 HB2 PRO 31 HB2 PRO 31 3.840 -9.907 1.752 24 HB3 PRO 31 HB3 PRO 31 5.077 -9.003 0.857 25 HG2 PRO 31 HG2 PRO 31 5.649 -11.199 2.294 26 HG3 PRO 31 HG3 PRO 31 6.792 -9.863 2.089 27 HD2 PRO 31 HD2 PRO 31 5.313 -10.683 4.509 28 HD3 PRO 31 HD3 PRO 31 6.765 -9.669 4.364 29 H PHE 32 H PHE 32 3.549 -5.853 3.335 30 HA PHE 32 HA PHE 32 0.753 -6.745 3.394 31 HB2 PHE 32 HB2 PHE 32 2.274 -4.365 4.225 32 HB3 PHE 32 HB3 PHE 32 0.682 -4.000 3.561 33 HD1 PHE 32 HD1 PHE 32 -1.342 -5.261 4.489 34 HD2 PHE 32 HD2 PHE 32 2.503 -5.259 6.404 35 HE1 PHE 32 HE1 PHE 32 -2.397 -5.995 6.609 36 HE2 PHE 32 HE2 PHE 32 1.448 -5.994 8.524 37 HZ PHE 32 HZ PHE 32 -1.002 -6.362 8.627 38 H SER 33 H SER 33 -0.480 -6.810 1.585 39 HA SER 33 HA SER 33 0.327 -5.082 -0.716 40 HB2 SER 33 HB2 SER 33 -1.396 -6.838 -1.829 41 HB3 SER 33 HB3 SER 33 0.329 -7.162 -1.681 42 HG SER 33 HG SER 33 -0.824 -7.791 0.619 43 H CYS 34 H CYS 34 -1.472 -4.129 -1.971 44 HA CYS 34 HA CYS 34 -3.517 -3.040 -0.198 45 HB2 CYS 34 HB2 CYS 34 -2.457 -1.699 -2.018 46 HB3 CYS 34 HB3 CYS 34 -3.233 -2.750 -3.205 47 H SER 35 H SER 35 -5.851 -2.942 -1.397 48 HA SER 35 HA SER 35 -6.716 -5.754 -1.485 49 HB2 SER 35 HB2 SER 35 -8.985 -4.820 -1.485 50 HB3 SER 35 HB3 SER 35 -8.020 -4.061 -0.222 51 HG SER 35 HG SER 35 -8.321 -2.233 -1.194 52 H LEU 36 H LEU 36 -7.533 -2.952 -3.571 53 HA LEU 36 HA LEU 36 -7.497 -4.851 -5.881 54 HB2 LEU 36 HB2 LEU 36 -9.690 -3.735 -5.330 55 HB3 LEU 36 HB3 LEU 36 -8.929 -2.186 -5.702 56 HG LEU 36 HG LEU 36 -8.344 -3.097 -7.972 57 HD11 LEU 36 HD11 LEU 36 -8.459 -5.353 -8.138 58 HD12 LEU 36 HD12 LEU 36 -10.198 -5.125 -8.316 59 HD13 LEU 36 HD13 LEU 36 -9.513 -5.484 -6.731 60 HD21 LEU 36 HD21 LEU 36 -10.292 -2.228 -8.752 61 HD22 LEU 36 HD22 LEU 36 -10.712 -2.007 -7.053 62 HD23 LEU 36 HD23 LEU 36 -11.264 -3.441 -7.919 63 H CYS 37 H CYS 37 -5.295 -4.604 -6.413 64 HA CYS 37 HA CYS 37 -4.418 -2.879 -8.297 65 HB2 CYS 37 HB2 CYS 37 -3.168 -1.095 -6.833 66 HB3 CYS 37 HB3 CYS 37 -4.871 -0.851 -7.220 67 HA PRO 38 HA PRO 38 -1.360 -6.042 -7.012 68 HB2 PRO 38 HB2 PRO 38 -0.294 -5.101 -9.641 69 HB3 PRO 38 HB3 PRO 38 -0.511 -6.754 -9.039 70 HG2 PRO 38 HG2 PRO 38 -2.177 -5.681 -10.825 71 HG3 PRO 38 HG3 PRO 38 -2.736 -6.806 -9.576 72 HD2 PRO 38 HD2 PRO 38 -3.148 -3.865 -9.772 73 HD3 PRO 38 HD3 PRO 38 -4.151 -5.095 -8.972 74 H GLN 39 H GLN 39 -0.727 -4.302 -5.368 75 HA GLN 39 HA GLN 39 1.984 -3.344 -6.026 76 HB2 GLN 39 HB2 GLN 39 1.582 -1.050 -5.484 77 HB3 GLN 39 HB3 GLN 39 0.316 -1.502 -6.626 78 HG2 GLN 39 HG2 GLN 39 -1.153 -2.027 -4.621 79 HG3 GLN 39 HG3 GLN 39 0.082 -1.265 -3.618 80 HE21 GLN 39 HE21 GLN 39 -1.551 -0.454 -6.746 81 HE22 GLN 39 HE22 GLN 39 -1.869 1.159 -6.322 82 H ARG 40 H ARG 40 3.291 -3.274 -4.188 83 HA ARG 40 HA ARG 40 1.932 -3.978 -1.617 84 HB2 ARG 40 HB2 ARG 40 4.447 -4.962 -2.907 85 HB3 ARG 40 HB3 ARG 40 4.390 -4.876 -1.146 86 HG2 ARG 40 HG2 ARG 40 2.658 -6.436 -0.991 87 HG3 ARG 40 HG3 ARG 40 2.118 -6.150 -2.647 88 HD2 ARG 40 HD2 ARG 40 3.950 -7.356 -3.565 89 HD3 ARG 40 HD3 ARG 40 4.827 -7.341 -2.035 90 HE ARG 40 HE ARG 40 2.621 -8.743 -1.333 91 HH11 ARG 40 HH11 ARG 40 4.653 -8.838 -4.115 92 HH12 ARG 40 HH12 ARG 40 4.406 -10.529 -4.402 93 HH21 ARG 40 HH21 ARG 40 2.286 -10.952 -1.691 94 HH22 ARG 40 HH22 ARG 40 3.066 -11.725 -3.030 95 H SER 41 H SER 41 3.113 -3.209 0.343 96 HA SER 41 HA SER 41 4.909 -0.893 -0.120 97 HB2 SER 41 HB2 SER 41 3.482 0.402 1.585 98 HB3 SER 41 HB3 SER 41 2.834 0.255 -0.046 99 HG SER 41 HG SER 41 1.570 -1.484 0.690 100 H ARG 42 H ARG 42 6.197 -0.393 1.743 101 HA ARG 42 HA ARG 42 6.424 -2.655 3.631 102 HB2 ARG 42 HB2 ARG 42 8.152 -0.291 2.926 103 HB3 ARG 42 HB3 ARG 42 8.443 -1.194 4.414 104 HG2 ARG 42 HG2 ARG 42 9.308 -2.967 3.299 105 HG3 ARG 42 HG3 ARG 42 8.043 -2.917 2.070 106 HD2 ARG 42 HD2 ARG 42 10.341 -0.947 2.169 107 HD3 ARG 42 HD3 ARG 42 10.373 -2.425 1.206 108 HE ARG 42 HE ARG 42 8.066 -0.647 0.744 109 HH11 ARG 42 HH11 ARG 42 11.218 -1.733 -0.131 110 HH12 ARG 42 HH12 ARG 42 11.108 -1.161 -1.762 111 HH21 ARG 42 HH21 ARG 42 7.903 0.108 -1.381 112 HH22 ARG 42 HH22 ARG 42 9.231 -0.117 -2.470 113 H ASP 43 H ASP 43 5.981 0.887 3.745 114 HA ASP 43 HA ASP 43 5.012 0.552 6.556 115 HB2 ASP 43 HB2 ASP 43 7.034 2.158 5.762 116 HB3 ASP 43 HB3 ASP 43 5.678 3.259 5.519 117 H PHE 44 H PHE 44 3.184 2.015 7.151 118 HA PHE 44 HA PHE 44 1.071 1.875 5.200 119 HB2 PHE 44 HB2 PHE 44 0.999 2.003 7.842 120 HB3 PHE 44 HB3 PHE 44 0.920 3.739 7.544 121 HD1 PHE 44 HD1 PHE 44 -0.576 0.605 6.102 122 HD2 PHE 44 HD2 PHE 44 -1.212 4.651 7.397 123 HE1 PHE 44 HE1 PHE 44 -2.984 0.403 5.551 124 HE2 PHE 44 HE2 PHE 44 -3.620 4.449 6.845 125 HZ PHE 44 HZ PHE 44 -4.507 2.325 5.922 126 H SER 45 H SER 45 3.281 4.432 6.222 127 HA SER 45 HA SER 45 2.055 6.696 5.128 128 HB2 SER 45 HB2 SER 45 4.325 6.516 6.334 129 HB3 SER 45 HB3 SER 45 5.000 6.128 4.754 130 HG SER 45 HG SER 45 5.103 8.256 4.690 131 H ALA 46 H ALA 46 4.360 4.554 3.406 132 HA ALA 46 HA ALA 46 3.889 5.727 0.835 133 HB1 ALA 46 HB1 ALA 46 4.985 3.061 1.738 134 HB2 ALA 46 HB2 ALA 46 5.857 4.419 1.030 135 HB3 ALA 46 HB3 ALA 46 4.789 3.438 0.027 136 H MET 47 H MET 47 2.306 3.119 2.612 137 HA MET 47 HA MET 47 0.704 2.184 0.401 138 HB2 MET 47 HB2 MET 47 1.161 0.954 2.595 139 HB3 MET 47 HB3 MET 47 -0.036 2.019 3.331 140 HG2 MET 47 HG2 MET 47 -1.781 0.969 2.316 141 HG3 MET 47 HG3 MET 47 -0.898 0.753 0.805 142 HE1 MET 47 HE1 MET 47 -2.704 -1.564 1.511 143 HE2 MET 47 HE2 MET 47 -2.747 -0.933 3.164 144 HE3 MET 47 HE3 MET 47 -2.260 -2.600 2.866 145 H THR 48 H THR 48 0.376 4.785 2.739 146 HA THR 48 HA THR 48 -2.434 5.265 2.283 147 HB THR 48 HB THR 48 -1.939 7.514 3.275 148 HG1 THR 48 HG1 THR 48 0.400 7.109 2.378 149 HG21 THR 48 HG21 THR 48 -0.653 6.209 5.347 150 HG22 THR 48 HG22 THR 48 -1.443 4.890 4.481 151 HG23 THR 48 HG23 THR 48 -2.397 6.242 5.089 152 H LYS 49 H LYS 49 0.526 6.817 0.981 153 HA LYS 49 HA LYS 49 -0.718 8.684 -0.724 154 HB2 LYS 49 HB2 LYS 49 1.767 7.019 -1.256 155 HB3 LYS 49 HB3 LYS 49 1.299 8.451 -2.174 156 HG2 LYS 49 HG2 LYS 49 1.207 9.127 0.599 157 HG3 LYS 49 HG3 LYS 49 2.750 8.331 0.289 158 HD2 LYS 49 HD2 LYS 49 3.195 9.868 -1.571 159 HD3 LYS 49 HD3 LYS 49 1.633 10.646 -1.320 160 HE2 LYS 49 HE2 LYS 49 4.019 10.640 0.537 161 HE3 LYS 49 HE3 LYS 49 3.230 12.030 -0.207 162 HZ1 LYS 49 HZ1 LYS 49 1.293 11.662 1.108 163 HZ2 LYS 49 HZ2 LYS 49 2.629 11.676 2.153 164 HZ3 LYS 49 HZ3 LYS 49 1.906 10.201 1.719 165 H HIS 50 H HIS 50 -0.073 5.246 -1.163 166 HA HIS 50 HA HIS 50 -0.853 4.912 -3.836 167 HB2 HIS 50 HB2 HIS 50 -0.181 2.878 -3.054 168 HB3 HIS 50 HB3 HIS 50 -0.745 3.219 -1.418 169 HD1 HIS 50 HD1 HIS 50 -2.968 3.406 -4.452 170 HD2 HIS 50 HD2 HIS 50 -2.375 0.920 -1.161 171 HE1 HIS 50 HE1 HIS 50 -4.913 1.795 -4.417 172 H LEU 51 H LEU 51 -2.922 4.851 -0.907 173 HA LEU 51 HA LEU 51 -5.390 4.426 -2.236 174 HB2 LEU 51 HB2 LEU 51 -4.642 5.830 0.326 175 HB3 LEU 51 HB3 LEU 51 -6.315 5.819 -0.234 176 HG LEU 51 HG LEU 51 -6.143 3.300 -0.407 177 HD11 LEU 51 HD11 LEU 51 -3.699 3.132 -0.510 178 HD12 LEU 51 HD12 LEU 51 -4.302 2.243 0.889 179 HD13 LEU 51 HD13 LEU 51 -3.567 3.831 1.102 180 HD21 LEU 51 HD21 LEU 51 -5.516 4.107 2.416 181 HD22 LEU 51 HD22 LEU 51 -6.775 3.025 1.820 182 HD23 LEU 51 HD23 LEU 51 -6.954 4.770 1.640 183 H ARG 52 H ARG 52 -3.727 7.485 -1.439 184 HA ARG 52 HA ARG 52 -5.716 9.130 -2.758 185 HB2 ARG 52 HB2 ARG 52 -3.943 9.827 -0.983 186 HB3 ARG 52 HB3 ARG 52 -2.839 9.939 -2.354 187 HG2 ARG 52 HG2 ARG 52 -4.920 11.305 -3.377 188 HG3 ARG 52 HG3 ARG 52 -5.183 11.638 -1.665 189 HD2 ARG 52 HD2 ARG 52 -2.957 12.496 -3.441 190 HD3 ARG 52 HD3 ARG 52 -3.705 13.341 -2.085 191 HE ARG 52 HE ARG 52 -2.230 11.042 -1.158 192 HH11 ARG 52 HH11 ARG 52 -1.961 14.256 -2.377 193 HH12 ARG 52 HH12 ARG 52 -0.463 14.578 -1.573 194 HH21 ARG 52 HH21 ARG 52 -0.274 11.445 -0.099 195 HH22 ARG 52 HH22 ARG 52 0.493 12.987 -0.282 196 H THR 53 H THR 53 -3.100 7.176 -3.807 197 HA THR 53 HA THR 53 -2.954 8.561 -6.433 198 HB THR 53 HB THR 53 -0.999 7.362 -4.859 199 HG1 THR 53 HG1 THR 53 -1.097 7.906 -7.638 200 HG21 THR 53 HG21 THR 53 -1.435 5.576 -7.261 201 HG22 THR 53 HG22 THR 53 -2.009 5.148 -5.649 202 HG23 THR 53 HG23 THR 53 -0.284 5.360 -5.943 203 H HIS 54 H HIS 54 -4.712 6.147 -4.942 204 HA HIS 54 HA HIS 54 -4.929 3.917 -6.459 205 HB2 HIS 54 HB2 HIS 54 -6.793 5.494 -4.963 206 HB3 HIS 54 HB3 HIS 54 -7.587 4.966 -6.444 207 HD1 HIS 54 HD1 HIS 54 -6.796 2.225 -6.949 208 HD2 HIS 54 HD2 HIS 54 -7.178 3.573 -3.023 209 HE1 HIS 54 HE1 HIS 54 -7.111 0.162 -5.511 210 H GLY 55 H GLY 55 -5.621 7.168 -7.595 211 HA2 GLY 55 HA2 GLY 55 -6.412 6.064 -10.248 212 HA3 GLY 55 HA3 GLY 55 -6.700 7.721 -9.717 Start of MODEL 12 1 H1 GLU 29 H1 GLU 29 9.010 -9.931 7.897 2 H2 GLU 29 H2 GLU 29 8.683 -11.505 7.350 3 H3 GLU 29 H3 GLU 29 8.627 -11.151 9.010 4 HA GLU 29 HA GLU 29 6.395 -11.285 8.244 5 HB2 GLU 29 HB2 GLU 29 7.472 -8.510 8.746 6 HB3 GLU 29 HB3 GLU 29 5.745 -8.790 8.511 7 HG2 GLU 29 HG2 GLU 29 6.172 -8.884 10.884 8 HG3 GLU 29 HG3 GLU 29 5.869 -10.534 10.337 9 H LYS 30 H LYS 30 4.785 -10.685 6.679 10 HA LYS 30 HA LYS 30 5.928 -10.157 4.013 11 HB2 LYS 30 HB2 LYS 30 3.486 -10.519 3.314 12 HB3 LYS 30 HB3 LYS 30 4.303 -11.903 4.044 13 HG2 LYS 30 HG2 LYS 30 3.293 -11.401 6.212 14 HG3 LYS 30 HG3 LYS 30 2.538 -9.950 5.551 15 HD2 LYS 30 HD2 LYS 30 2.027 -12.617 4.259 16 HD3 LYS 30 HD3 LYS 30 1.136 -12.161 5.711 17 HE2 LYS 30 HE2 LYS 30 -0.106 -10.613 4.607 18 HE3 LYS 30 HE3 LYS 30 1.276 -10.036 3.676 19 HZ1 LYS 30 HZ1 LYS 30 0.141 -12.684 3.097 20 HZ2 LYS 30 HZ2 LYS 30 0.976 -11.625 2.068 21 HZ3 LYS 30 HZ3 LYS 30 -0.635 -11.296 2.497 22 HA PRO 31 HA PRO 31 4.903 -5.867 3.961 23 HB2 PRO 31 HB2 PRO 31 4.427 -5.533 1.273 24 HB3 PRO 31 HB3 PRO 31 6.047 -5.681 1.978 25 HG2 PRO 31 HG2 PRO 31 4.401 -7.715 0.569 26 HG3 PRO 31 HG3 PRO 31 6.152 -7.443 0.522 27 HD2 PRO 31 HD2 PRO 31 4.991 -9.450 1.985 28 HD3 PRO 31 HD3 PRO 31 6.532 -8.686 2.434 29 H PHE 32 H PHE 32 3.030 -4.788 4.432 30 HA PHE 32 HA PHE 32 0.470 -5.988 4.278 31 HB2 PHE 32 HB2 PHE 32 1.077 -3.017 4.325 32 HB3 PHE 32 HB3 PHE 32 -0.420 -3.791 4.845 33 HD1 PHE 32 HD1 PHE 32 -0.302 -5.490 6.764 34 HD2 PHE 32 HD2 PHE 32 2.897 -2.781 5.818 35 HE1 PHE 32 HE1 PHE 32 0.655 -5.828 9.027 36 HE2 PHE 32 HE2 PHE 32 3.853 -3.121 8.081 37 HZ PHE 32 HZ PHE 32 2.733 -4.644 9.685 38 H SER 33 H SER 33 -0.614 -6.499 2.441 39 HA SER 33 HA SER 33 -0.036 -5.145 -0.085 40 HB2 SER 33 HB2 SER 33 -2.056 -6.638 -0.815 41 HB3 SER 33 HB3 SER 33 -0.531 -7.413 -0.395 42 HG SER 33 HG SER 33 -2.969 -7.419 0.908 43 H CYS 34 H CYS 34 -2.003 -4.349 -1.420 44 HA CYS 34 HA CYS 34 -3.369 -2.319 0.188 45 HB2 CYS 34 HB2 CYS 34 -2.595 -1.655 -2.000 46 HB3 CYS 34 HB3 CYS 34 -3.451 -2.994 -2.764 47 H SER 35 H SER 35 -5.840 -2.009 -0.537 48 HA SER 35 HA SER 35 -7.218 -4.384 0.450 49 HB2 SER 35 HB2 SER 35 -7.743 -1.633 0.420 50 HB3 SER 35 HB3 SER 35 -8.957 -2.326 -0.651 51 HG SER 35 HG SER 35 -9.499 -3.769 1.023 52 H LEU 36 H LEU 36 -7.356 -2.505 -2.609 53 HA LEU 36 HA LEU 36 -8.129 -5.043 -3.970 54 HB2 LEU 36 HB2 LEU 36 -10.136 -3.528 -3.485 55 HB3 LEU 36 HB3 LEU 36 -9.427 -2.395 -4.637 56 HG LEU 36 HG LEU 36 -9.548 -5.177 -5.602 57 HD11 LEU 36 HD11 LEU 36 -11.921 -5.253 -5.951 58 HD12 LEU 36 HD12 LEU 36 -12.125 -3.612 -5.339 59 HD13 LEU 36 HD13 LEU 36 -11.674 -4.914 -4.239 60 HD21 LEU 36 HD21 LEU 36 -9.918 -4.122 -7.646 61 HD22 LEU 36 HD22 LEU 36 -9.031 -2.867 -6.779 62 HD23 LEU 36 HD23 LEU 36 -10.787 -2.776 -6.909 63 H CYS 37 H CYS 37 -6.183 -5.273 -5.044 64 HA CYS 37 HA CYS 37 -5.579 -4.350 -7.482 65 HB2 CYS 37 HB2 CYS 37 -3.999 -2.338 -7.016 66 HB3 CYS 37 HB3 CYS 37 -5.733 -2.033 -7.059 67 HA PRO 38 HA PRO 38 -2.009 -6.734 -6.374 68 HB2 PRO 38 HB2 PRO 38 -0.623 -6.561 -8.716 69 HB3 PRO 38 HB3 PRO 38 -2.086 -7.548 -8.533 70 HG2 PRO 38 HG2 PRO 38 -1.752 -4.871 -9.781 71 HG3 PRO 38 HG3 PRO 38 -2.779 -6.228 -10.272 72 HD2 PRO 38 HD2 PRO 38 -3.711 -4.013 -8.911 73 HD3 PRO 38 HD3 PRO 38 -4.493 -5.609 -8.865 74 H GLN 39 H GLN 39 -1.402 -4.828 -4.857 75 HA GLN 39 HA GLN 39 1.293 -3.914 -5.618 76 HB2 GLN 39 HB2 GLN 39 0.908 -1.614 -5.507 77 HB3 GLN 39 HB3 GLN 39 -0.554 -2.175 -6.317 78 HG2 GLN 39 HG2 GLN 39 -1.695 -2.273 -4.096 79 HG3 GLN 39 HG3 GLN 39 -0.249 -1.585 -3.358 80 HE21 GLN 39 HE21 GLN 39 -2.989 -0.865 -5.487 81 HE22 GLN 39 HE22 GLN 39 -2.758 0.816 -5.505 82 H ARG 40 H ARG 40 2.567 -3.399 -3.767 83 HA ARG 40 HA ARG 40 1.216 -3.737 -1.131 84 HB2 ARG 40 HB2 ARG 40 2.899 -5.285 -0.373 85 HB3 ARG 40 HB3 ARG 40 2.289 -5.896 -1.911 86 HG2 ARG 40 HG2 ARG 40 4.248 -4.481 -2.937 87 HG3 ARG 40 HG3 ARG 40 4.925 -4.585 -1.311 88 HD2 ARG 40 HD2 ARG 40 4.316 -7.153 -1.584 89 HD3 ARG 40 HD3 ARG 40 4.429 -6.766 -3.301 90 HE ARG 40 HE ARG 40 6.711 -5.834 -1.717 91 HH11 ARG 40 HH11 ARG 40 5.248 -8.362 -3.549 92 HH12 ARG 40 HH12 ARG 40 6.751 -9.127 -3.943 93 HH21 ARG 40 HH21 ARG 40 8.681 -6.820 -2.217 94 HH22 ARG 40 HH22 ARG 40 8.695 -8.255 -3.187 95 H SER 41 H SER 41 2.235 -2.608 0.583 96 HA SER 41 HA SER 41 4.514 -0.847 -0.225 97 HB2 SER 41 HB2 SER 41 3.339 0.784 1.483 98 HB3 SER 41 HB3 SER 41 2.782 0.710 -0.186 99 HG SER 41 HG SER 41 1.727 -0.934 1.863 100 H ARG 42 H ARG 42 5.710 -0.001 1.730 101 HA ARG 42 HA ARG 42 5.838 -2.146 3.795 102 HB2 ARG 42 HB2 ARG 42 7.815 -0.474 2.432 103 HB3 ARG 42 HB3 ARG 42 8.019 -0.469 4.185 104 HG2 ARG 42 HG2 ARG 42 7.684 -3.004 2.563 105 HG3 ARG 42 HG3 ARG 42 9.257 -2.325 2.984 106 HD2 ARG 42 HD2 ARG 42 7.915 -2.315 5.405 107 HD3 ARG 42 HD3 ARG 42 7.362 -3.813 4.656 108 HE ARG 42 HE ARG 42 10.013 -4.049 4.261 109 HH11 ARG 42 HH11 ARG 42 8.200 -2.924 6.968 110 HH12 ARG 42 HH12 ARG 42 9.372 -3.434 8.135 111 HH21 ARG 42 HH21 ARG 42 11.556 -4.723 5.769 112 HH22 ARG 42 HH22 ARG 42 11.274 -4.452 7.456 113 H ASP 43 H ASP 43 5.877 1.412 3.473 114 HA ASP 43 HA ASP 43 5.009 1.559 6.331 115 HB2 ASP 43 HB2 ASP 43 7.193 2.741 5.346 116 HB3 ASP 43 HB3 ASP 43 6.015 3.969 4.879 117 H PHE 44 H PHE 44 3.388 3.258 6.806 118 HA PHE 44 HA PHE 44 1.151 3.165 5.054 119 HB2 PHE 44 HB2 PHE 44 1.185 3.755 7.552 120 HB3 PHE 44 HB3 PHE 44 1.645 5.381 7.048 121 HD1 PHE 44 HD1 PHE 44 -0.822 2.761 5.956 122 HD2 PHE 44 HD2 PHE 44 -0.107 6.896 6.877 123 HE1 PHE 44 HE1 PHE 44 -3.195 3.283 5.457 124 HE2 PHE 44 HE2 PHE 44 -2.479 7.417 6.379 125 HZ PHE 44 HZ PHE 44 -4.024 5.611 5.669 126 H SER 45 H SER 45 3.751 5.547 5.392 127 HA SER 45 HA SER 45 2.741 7.662 3.867 128 HB2 SER 45 HB2 SER 45 5.368 6.699 4.638 129 HB3 SER 45 HB3 SER 45 5.403 7.375 3.012 130 HG SER 45 HG SER 45 5.713 8.950 4.678 131 H ALA 46 H ALA 46 4.696 4.951 2.558 132 HA ALA 46 HA ALA 46 4.159 5.611 -0.181 133 HB1 ALA 46 HB1 ALA 46 5.802 4.077 -0.371 134 HB2 ALA 46 HB2 ALA 46 4.598 2.831 -0.044 135 HB3 ALA 46 HB3 ALA 46 5.535 3.521 1.282 136 H MET 47 H MET 47 2.466 3.617 2.186 137 HA MET 47 HA MET 47 0.656 2.418 0.267 138 HB2 MET 47 HB2 MET 47 1.206 1.610 2.660 139 HB3 MET 47 HB3 MET 47 0.051 2.830 3.196 140 HG2 MET 47 HG2 MET 47 -1.055 1.307 0.999 141 HG3 MET 47 HG3 MET 47 -0.535 0.226 2.292 142 HE1 MET 47 HE1 MET 47 -2.817 -0.334 1.889 143 HE2 MET 47 HE2 MET 47 -4.261 0.461 2.529 144 HE3 MET 47 HE3 MET 47 -3.191 -0.430 3.608 145 H THR 48 H THR 48 0.718 5.413 2.089 146 HA THR 48 HA THR 48 -2.077 6.057 1.724 147 HB THR 48 HB THR 48 -1.121 8.462 2.117 148 HG1 THR 48 HG1 THR 48 0.979 8.366 1.939 149 HG21 THR 48 HG21 THR 48 -2.190 7.696 3.987 150 HG22 THR 48 HG22 THR 48 -0.540 7.545 4.594 151 HG23 THR 48 HG23 THR 48 -1.373 6.134 3.940 152 H LYS 49 H LYS 49 0.893 7.186 0.061 153 HA LYS 49 HA LYS 49 -0.335 8.799 -1.890 154 HB2 LYS 49 HB2 LYS 49 2.062 6.965 -2.220 155 HB3 LYS 49 HB3 LYS 49 1.628 8.271 -3.321 156 HG2 LYS 49 HG2 LYS 49 1.646 9.334 -0.669 157 HG3 LYS 49 HG3 LYS 49 3.147 8.437 -0.905 158 HD2 LYS 49 HD2 LYS 49 3.743 9.731 -2.813 159 HD3 LYS 49 HD3 LYS 49 2.120 10.407 -2.955 160 HE2 LYS 49 HE2 LYS 49 2.412 11.834 -1.122 161 HE3 LYS 49 HE3 LYS 49 3.719 10.860 -0.449 162 HZ1 LYS 49 HZ1 LYS 49 5.027 11.495 -2.472 163 HZ2 LYS 49 HZ2 LYS 49 4.708 12.763 -1.392 164 HZ3 LYS 49 HZ3 LYS 49 3.809 12.626 -2.826 165 H HIS 50 H HIS 50 0.152 5.304 -1.801 166 HA HIS 50 HA HIS 50 -0.718 4.603 -4.375 167 HB2 HIS 50 HB2 HIS 50 -0.041 2.727 -3.233 168 HB3 HIS 50 HB3 HIS 50 -0.725 3.286 -1.705 169 HD1 HIS 50 HD1 HIS 50 -2.848 3.235 -4.781 170 HD2 HIS 50 HD2 HIS 50 -2.252 0.877 -1.396 171 HE1 HIS 50 HE1 HIS 50 -4.770 1.596 -4.706 172 H LEU 51 H LEU 51 -2.681 5.252 -1.458 173 HA LEU 51 HA LEU 51 -5.198 4.722 -2.770 174 HB2 LEU 51 HB2 LEU 51 -5.156 6.717 -0.571 175 HB3 LEU 51 HB3 LEU 51 -6.151 5.274 -0.762 176 HG LEU 51 HG LEU 51 -3.227 5.313 0.041 177 HD11 LEU 51 HD11 LEU 51 -4.463 4.158 2.104 178 HD12 LEU 51 HD12 LEU 51 -5.811 5.139 1.530 179 HD13 LEU 51 HD13 LEU 51 -4.298 5.911 2.000 180 HD21 LEU 51 HD21 LEU 51 -4.887 3.261 -1.107 181 HD22 LEU 51 HD22 LEU 51 -4.493 2.822 0.554 182 HD23 LEU 51 HD23 LEU 51 -3.202 3.153 -0.600 183 H ARG 52 H ARG 52 -3.260 7.656 -2.258 184 HA ARG 52 HA ARG 52 -5.202 9.408 -3.523 185 HB2 ARG 52 HB2 ARG 52 -2.219 9.820 -3.129 186 HB3 ARG 52 HB3 ARG 52 -3.407 11.075 -3.484 187 HG2 ARG 52 HG2 ARG 52 -4.268 9.538 -1.198 188 HG3 ARG 52 HG3 ARG 52 -2.628 10.132 -0.935 189 HD2 ARG 52 HD2 ARG 52 -3.323 12.411 -1.425 190 HD3 ARG 52 HD3 ARG 52 -4.941 11.861 -1.857 191 HE ARG 52 HE ARG 52 -5.447 11.670 0.451 192 HH11 ARG 52 HH11 ARG 52 -2.075 12.077 -0.151 193 HH12 ARG 52 HH12 ARG 52 -1.672 12.321 1.516 194 HH21 ARG 52 HH21 ARG 52 -4.939 11.986 2.630 195 HH22 ARG 52 HH22 ARG 52 -3.293 12.270 3.090 196 H THR 53 H THR 53 -2.819 7.186 -4.604 197 HA THR 53 HA THR 53 -2.788 8.377 -7.332 198 HB THR 53 HB THR 53 -0.750 7.287 -5.843 199 HG1 THR 53 HG1 THR 53 -0.799 7.037 -8.645 200 HG21 THR 53 HG21 THR 53 -1.927 5.038 -6.165 201 HG22 THR 53 HG22 THR 53 -0.228 5.102 -6.636 202 HG23 THR 53 HG23 THR 53 -1.489 5.169 -7.868 203 H HIS 54 H HIS 54 -4.544 6.193 -5.537 204 HA HIS 54 HA HIS 54 -4.931 3.871 -6.950 205 HB2 HIS 54 HB2 HIS 54 -6.490 5.430 -5.165 206 HB3 HIS 54 HB3 HIS 54 -7.539 5.027 -6.522 207 HD1 HIS 54 HD1 HIS 54 -6.786 2.262 -7.275 208 HD2 HIS 54 HD2 HIS 54 -6.882 3.452 -3.281 209 HE1 HIS 54 HE1 HIS 54 -7.055 0.149 -5.906 210 H GLY 55 H GLY 55 -6.057 3.243 -8.846 211 HA2 GLY 55 HA2 GLY 55 -6.031 5.182 -10.998 212 HA3 GLY 55 HA3 GLY 55 -6.617 3.522 -11.117 Start of MODEL 13 1 H1 GLU 29 H1 GLU 29 7.945 -6.231 11.004 2 H2 GLU 29 H2 GLU 29 8.565 -7.212 9.763 3 H3 GLU 29 H3 GLU 29 7.404 -7.830 10.838 4 HA GLU 29 HA GLU 29 5.699 -6.488 9.958 5 HB2 GLU 29 HB2 GLU 29 6.939 -4.418 9.702 6 HB3 GLU 29 HB3 GLU 29 7.954 -5.133 8.450 7 HG2 GLU 29 HG2 GLU 29 6.024 -5.387 6.976 8 HG3 GLU 29 HG3 GLU 29 4.950 -4.783 8.239 9 H LYS 30 H LYS 30 4.525 -7.557 8.413 10 HA LYS 30 HA LYS 30 6.044 -9.317 6.547 11 HB2 LYS 30 HB2 LYS 30 3.082 -9.460 7.128 12 HB3 LYS 30 HB3 LYS 30 4.130 -10.727 6.493 13 HG2 LYS 30 HG2 LYS 30 4.525 -11.443 8.587 14 HG3 LYS 30 HG3 LYS 30 5.227 -9.874 8.984 15 HD2 LYS 30 HD2 LYS 30 3.033 -8.990 9.569 16 HD3 LYS 30 HD3 LYS 30 2.260 -10.491 9.062 17 HE2 LYS 30 HE2 LYS 30 3.675 -11.688 10.789 18 HE3 LYS 30 HE3 LYS 30 4.163 -10.101 11.384 19 HZ1 LYS 30 HZ1 LYS 30 2.341 -10.677 12.687 20 HZ2 LYS 30 HZ2 LYS 30 1.471 -11.315 11.379 21 HZ3 LYS 30 HZ3 LYS 30 1.680 -9.634 11.520 22 HA PRO 31 HA PRO 31 5.169 -7.131 2.837 23 HB2 PRO 31 HB2 PRO 31 3.657 -9.581 2.006 24 HB3 PRO 31 HB3 PRO 31 4.898 -8.669 1.123 25 HG2 PRO 31 HG2 PRO 31 5.426 -10.990 2.365 26 HG3 PRO 31 HG3 PRO 31 6.621 -9.692 2.212 27 HD2 PRO 31 HD2 PRO 31 5.208 -10.637 4.624 28 HD3 PRO 31 HD3 PRO 31 6.693 -9.669 4.496 29 H PHE 32 H PHE 32 3.577 -5.650 2.371 30 HA PHE 32 HA PHE 32 0.771 -6.362 3.128 31 HB2 PHE 32 HB2 PHE 32 2.371 -4.351 4.245 32 HB3 PHE 32 HB3 PHE 32 1.303 -3.502 3.127 33 HD1 PHE 32 HD1 PHE 32 -1.141 -3.598 3.393 34 HD2 PHE 32 HD2 PHE 32 1.493 -5.530 6.182 35 HE1 PHE 32 HE1 PHE 32 -3.016 -3.836 4.998 36 HE2 PHE 32 HE2 PHE 32 -0.382 -5.767 7.788 37 HZ PHE 32 HZ PHE 32 -2.637 -4.920 7.195 38 H SER 33 H SER 33 -0.289 -6.640 1.221 39 HA SER 33 HA SER 33 0.305 -4.725 -0.995 40 HB2 SER 33 HB2 SER 33 -1.298 -7.141 -1.583 41 HB3 SER 33 HB3 SER 33 0.027 -6.422 -2.494 42 HG SER 33 HG SER 33 0.334 -7.817 -0.039 43 H CYS 34 H CYS 34 -1.526 -3.812 -2.123 44 HA CYS 34 HA CYS 34 -3.783 -3.261 -0.367 45 HB2 CYS 34 HB2 CYS 34 -2.809 -1.603 -1.992 46 HB3 CYS 34 HB3 CYS 34 -3.484 -2.571 -3.303 47 H SER 35 H SER 35 -6.063 -3.337 -1.657 48 HA SER 35 HA SER 35 -6.545 -6.199 -2.092 49 HB2 SER 35 HB2 SER 35 -8.319 -3.759 -1.961 50 HB3 SER 35 HB3 SER 35 -8.947 -5.333 -2.446 51 HG SER 35 HG SER 35 -9.084 -5.670 -0.377 52 H LEU 36 H LEU 36 -8.210 -3.742 -3.981 53 HA LEU 36 HA LEU 36 -7.491 -5.227 -6.432 54 HB2 LEU 36 HB2 LEU 36 -9.867 -4.494 -5.933 55 HB3 LEU 36 HB3 LEU 36 -9.327 -2.832 -6.169 56 HG LEU 36 HG LEU 36 -8.813 -4.948 -8.255 57 HD11 LEU 36 HD11 LEU 36 -10.882 -3.950 -9.387 58 HD12 LEU 36 HD12 LEU 36 -11.301 -3.292 -7.805 59 HD13 LEU 36 HD13 LEU 36 -11.183 -5.037 -8.031 60 HD21 LEU 36 HD21 LEU 36 -8.736 -1.956 -8.055 61 HD22 LEU 36 HD22 LEU 36 -9.100 -2.689 -9.617 62 HD23 LEU 36 HD23 LEU 36 -7.579 -3.055 -8.803 63 H CYS 37 H CYS 37 -5.325 -4.593 -6.709 64 HA CYS 37 HA CYS 37 -4.650 -2.529 -8.369 65 HB2 CYS 37 HB2 CYS 37 -3.653 -0.884 -6.536 66 HB3 CYS 37 HB3 CYS 37 -5.325 -0.725 -7.074 67 HA PRO 38 HA PRO 38 -1.335 -5.553 -7.353 68 HB2 PRO 38 HB2 PRO 38 -0.396 -4.272 -9.889 69 HB3 PRO 38 HB3 PRO 38 -0.430 -5.987 -9.436 70 HG2 PRO 38 HG2 PRO 38 -2.226 -4.943 -11.109 71 HG3 PRO 38 HG3 PRO 38 -2.648 -6.223 -9.961 72 HD2 PRO 38 HD2 PRO 38 -3.369 -3.340 -9.902 73 HD3 PRO 38 HD3 PRO 38 -4.219 -4.731 -9.196 74 H GLN 39 H GLN 39 -0.788 -4.003 -5.539 75 HA GLN 39 HA GLN 39 1.759 -2.636 -6.162 76 HB2 GLN 39 HB2 GLN 39 1.135 -0.519 -5.329 77 HB3 GLN 39 HB3 GLN 39 -0.247 -0.994 -6.318 78 HG2 GLN 39 HG2 GLN 39 -1.343 -0.362 -4.378 79 HG3 GLN 39 HG3 GLN 39 -1.075 -2.071 -4.035 80 HE21 GLN 39 HE21 GLN 39 1.356 0.570 -3.957 81 HE22 GLN 39 HE22 GLN 39 1.720 0.393 -2.309 82 H ARG 40 H ARG 40 3.199 -2.843 -4.475 83 HA ARG 40 HA ARG 40 2.102 -3.792 -1.859 84 HB2 ARG 40 HB2 ARG 40 4.800 -4.713 -2.758 85 HB3 ARG 40 HB3 ARG 40 3.612 -5.539 -1.748 86 HG2 ARG 40 HG2 ARG 40 2.157 -5.630 -3.889 87 HG3 ARG 40 HG3 ARG 40 3.651 -5.259 -4.750 88 HD2 ARG 40 HD2 ARG 40 3.193 -7.722 -4.557 89 HD3 ARG 40 HD3 ARG 40 4.731 -7.234 -3.844 90 HE ARG 40 HE ARG 40 2.470 -7.319 -1.968 91 HH11 ARG 40 HH11 ARG 40 5.151 -8.901 -3.450 92 HH12 ARG 40 HH12 ARG 40 5.337 -10.063 -2.179 93 HH21 ARG 40 HH21 ARG 40 2.700 -8.825 -0.300 94 HH22 ARG 40 HH22 ARG 40 3.950 -10.020 -0.395 95 H SER 41 H SER 41 2.757 -2.525 -0.186 96 HA SER 41 HA SER 41 5.153 -0.785 -0.632 97 HB2 SER 41 HB2 SER 41 4.062 0.975 0.364 98 HB3 SER 41 HB3 SER 41 2.646 0.114 -0.230 99 HG SER 41 HG SER 41 3.820 -0.314 2.318 100 H ARG 42 H ARG 42 5.558 0.074 1.956 101 HA ARG 42 HA ARG 42 6.002 -2.456 3.487 102 HB2 ARG 42 HB2 ARG 42 7.923 -0.134 3.132 103 HB3 ARG 42 HB3 ARG 42 8.178 -1.487 4.234 104 HG2 ARG 42 HG2 ARG 42 7.550 -2.131 1.388 105 HG3 ARG 42 HG3 ARG 42 9.159 -1.503 1.745 106 HD2 ARG 42 HD2 ARG 42 9.280 -3.266 3.597 107 HD3 ARG 42 HD3 ARG 42 7.843 -3.984 2.866 108 HE ARG 42 HE ARG 42 10.536 -4.171 1.825 109 HH11 ARG 42 HH11 ARG 42 7.195 -3.899 1.021 110 HH12 ARG 42 HH12 ARG 42 7.361 -4.691 -0.510 111 HH21 ARG 42 HH21 ARG 42 10.773 -5.208 -0.171 112 HH22 ARG 42 HH22 ARG 42 9.386 -5.432 -1.184 113 H ASP 43 H ASP 43 5.883 1.109 3.696 114 HA ASP 43 HA ASP 43 4.856 0.794 6.489 115 HB2 ASP 43 HB2 ASP 43 6.957 2.392 5.473 116 HB3 ASP 43 HB3 ASP 43 5.635 3.500 5.842 117 H PHE 44 H PHE 44 3.384 2.795 7.056 118 HA PHE 44 HA PHE 44 1.174 2.753 5.169 119 HB2 PHE 44 HB2 PHE 44 1.397 3.197 7.883 120 HB3 PHE 44 HB3 PHE 44 1.080 4.816 7.257 121 HD1 PHE 44 HD1 PHE 44 -0.083 1.299 6.617 122 HD2 PHE 44 HD2 PHE 44 -1.155 5.433 7.077 123 HE1 PHE 44 HE1 PHE 44 -2.472 0.714 6.307 124 HE2 PHE 44 HE2 PHE 44 -3.544 4.848 6.768 125 HZ PHE 44 HZ PHE 44 -4.203 2.488 6.383 126 H SER 45 H SER 45 3.720 5.043 6.026 127 HA SER 45 HA SER 45 2.741 7.387 4.829 128 HB2 SER 45 HB2 SER 45 5.608 6.464 4.559 129 HB3 SER 45 HB3 SER 45 5.008 8.118 4.667 130 HG SER 45 HG SER 45 4.090 6.930 6.783 131 H ALA 46 H ALA 46 4.422 4.646 3.288 132 HA ALA 46 HA ALA 46 4.106 5.873 0.630 133 HB1 ALA 46 HB1 ALA 46 5.189 3.780 -0.171 134 HB2 ALA 46 HB2 ALA 46 5.152 3.153 1.477 135 HB3 ALA 46 HB3 ALA 46 6.130 4.569 1.094 136 H MET 47 H MET 47 2.646 3.296 2.561 137 HA MET 47 HA MET 47 1.025 2.227 0.424 138 HB2 MET 47 HB2 MET 47 1.603 1.186 2.745 139 HB3 MET 47 HB3 MET 47 0.228 2.125 3.326 140 HG2 MET 47 HG2 MET 47 -1.009 0.336 2.676 141 HG3 MET 47 HG3 MET 47 -0.802 0.988 1.050 142 HE1 MET 47 HE1 MET 47 -1.301 -1.033 0.054 143 HE2 MET 47 HE2 MET 47 -1.322 -2.246 1.342 144 HE3 MET 47 HE3 MET 47 -0.301 -2.477 -0.076 145 H THR 48 H THR 48 0.690 4.925 2.633 146 HA THR 48 HA THR 48 -2.150 5.289 2.286 147 HB THR 48 HB THR 48 -1.475 7.736 2.940 148 HG1 THR 48 HG1 THR 48 0.573 7.783 3.920 149 HG21 THR 48 HG21 THR 48 -0.986 6.837 5.333 150 HG22 THR 48 HG22 THR 48 -1.234 5.246 4.613 151 HG23 THR 48 HG23 THR 48 -2.533 6.438 4.586 152 H LYS 49 H LYS 49 0.700 6.746 0.696 153 HA LYS 49 HA LYS 49 -0.643 8.522 -1.031 154 HB2 LYS 49 HB2 LYS 49 1.851 6.856 -1.459 155 HB3 LYS 49 HB3 LYS 49 1.295 8.059 -2.623 156 HG2 LYS 49 HG2 LYS 49 1.451 9.820 -0.943 157 HG3 LYS 49 HG3 LYS 49 1.886 8.640 0.294 158 HD2 LYS 49 HD2 LYS 49 4.047 8.598 -0.365 159 HD3 LYS 49 HD3 LYS 49 3.602 8.459 -2.065 160 HE2 LYS 49 HE2 LYS 49 3.202 10.869 -2.194 161 HE3 LYS 49 HE3 LYS 49 3.551 11.039 -0.473 162 HZ1 LYS 49 HZ1 LYS 49 5.366 11.267 -2.462 163 HZ2 LYS 49 HZ2 LYS 49 5.611 9.672 -1.940 164 HZ3 LYS 49 HZ3 LYS 49 5.734 10.955 -0.834 165 H HIS 50 H HIS 50 -0.080 5.049 -1.306 166 HA HIS 50 HA HIS 50 -0.983 4.606 -3.929 167 HB2 HIS 50 HB2 HIS 50 -0.224 2.638 -3.024 168 HB3 HIS 50 HB3 HIS 50 -0.868 3.006 -1.425 169 HD1 HIS 50 HD1 HIS 50 -3.185 3.303 -4.308 170 HD2 HIS 50 HD2 HIS 50 -2.224 0.440 -1.438 171 HE1 HIS 50 HE1 HIS 50 -5.031 1.581 -4.374 172 H LEU 51 H LEU 51 -2.910 4.809 -0.914 173 HA LEU 51 HA LEU 51 -5.433 4.371 -2.236 174 HB2 LEU 51 HB2 LEU 51 -4.719 5.727 0.380 175 HB3 LEU 51 HB3 LEU 51 -6.380 5.472 -0.153 176 HG LEU 51 HG LEU 51 -5.815 3.009 -0.385 177 HD11 LEU 51 HD11 LEU 51 -3.456 2.953 -0.474 178 HD12 LEU 51 HD12 LEU 51 -3.819 2.386 1.156 179 HD13 LEU 51 HD13 LEU 51 -3.292 4.049 0.898 180 HD21 LEU 51 HD21 LEU 51 -7.080 3.395 1.518 181 HD22 LEU 51 HD22 LEU 51 -5.920 4.549 2.180 182 HD23 LEU 51 HD23 LEU 51 -5.593 2.817 2.269 183 H ARG 52 H ARG 52 -3.564 7.284 -1.443 184 HA ARG 52 HA ARG 52 -5.591 9.105 -2.463 185 HB2 ARG 52 HB2 ARG 52 -2.731 9.348 -1.578 186 HB3 ARG 52 HB3 ARG 52 -3.460 10.666 -2.496 187 HG2 ARG 52 HG2 ARG 52 -5.004 9.530 -0.199 188 HG3 ARG 52 HG3 ARG 52 -3.636 10.586 0.158 189 HD2 ARG 52 HD2 ARG 52 -5.726 11.380 -1.866 190 HD3 ARG 52 HD3 ARG 52 -5.958 11.693 -0.145 191 HE ARG 52 HE ARG 52 -3.937 12.976 -1.882 192 HH11 ARG 52 HH11 ARG 52 -5.266 12.364 1.241 193 HH12 ARG 52 HH12 ARG 52 -4.505 13.734 1.979 194 HH21 ARG 52 HH21 ARG 52 -2.937 14.766 -0.937 195 HH22 ARG 52 HH22 ARG 52 -3.187 15.094 0.745 196 H THR 53 H THR 53 -3.122 7.139 -3.837 197 HA THR 53 HA THR 53 -3.108 8.699 -6.363 198 HB THR 53 HB THR 53 -1.082 7.393 -5.083 199 HG1 THR 53 HG1 THR 53 -1.160 7.425 -7.892 200 HG21 THR 53 HG21 THR 53 -2.374 5.225 -5.685 201 HG22 THR 53 HG22 THR 53 -0.647 5.280 -6.031 202 HG23 THR 53 HG23 THR 53 -1.816 5.521 -7.329 203 H HIS 54 H HIS 54 -4.736 6.112 -4.898 204 HA HIS 54 HA HIS 54 -5.246 4.111 -6.628 205 HB2 HIS 54 HB2 HIS 54 -6.832 5.529 -4.712 206 HB3 HIS 54 HB3 HIS 54 -7.841 5.186 -6.116 207 HD1 HIS 54 HD1 HIS 54 -6.969 2.492 -7.024 208 HD2 HIS 54 HD2 HIS 54 -7.244 3.426 -2.971 209 HE1 HIS 54 HE1 HIS 54 -7.223 0.291 -5.799 210 H GLY 55 H GLY 55 -6.351 7.452 -7.154 211 HA2 GLY 55 HA2 GLY 55 -6.042 7.856 -9.769 212 HA3 GLY 55 HA3 GLY 55 -7.368 6.694 -9.833 Start of MODEL 14 1 H1 GLU 29 H1 GLU 29 5.094 -3.895 11.000 2 H2 GLU 29 H2 GLU 29 5.558 -5.517 11.196 3 H3 GLU 29 H3 GLU 29 4.380 -5.100 10.044 4 HA GLU 29 HA GLU 29 6.290 -3.604 9.102 5 HB2 GLU 29 HB2 GLU 29 7.830 -4.207 10.960 6 HB3 GLU 29 HB3 GLU 29 7.745 -5.896 10.458 7 HG2 GLU 29 HG2 GLU 29 8.785 -5.415 8.352 8 HG3 GLU 29 HG3 GLU 29 8.619 -3.677 8.595 9 H LYS 30 H LYS 30 5.113 -6.861 9.508 10 HA LYS 30 HA LYS 30 6.124 -8.181 7.265 11 HB2 LYS 30 HB2 LYS 30 3.189 -8.396 7.826 12 HB3 LYS 30 HB3 LYS 30 4.361 -9.674 7.502 13 HG2 LYS 30 HG2 LYS 30 5.436 -8.996 9.752 14 HG3 LYS 30 HG3 LYS 30 3.927 -8.139 10.063 15 HD2 LYS 30 HD2 LYS 30 3.822 -10.405 11.006 16 HD3 LYS 30 HD3 LYS 30 2.670 -10.242 9.681 17 HE2 LYS 30 HE2 LYS 30 3.797 -11.708 8.347 18 HE3 LYS 30 HE3 LYS 30 5.376 -11.138 8.888 19 HZ1 LYS 30 HZ1 LYS 30 5.409 -13.076 9.982 20 HZ2 LYS 30 HZ2 LYS 30 3.725 -13.273 9.929 21 HZ3 LYS 30 HZ3 LYS 30 4.425 -12.275 11.113 22 HA PRO 31 HA PRO 31 4.655 -5.770 3.854 23 HB2 PRO 31 HB2 PRO 31 4.880 -7.643 1.876 24 HB3 PRO 31 HB3 PRO 31 6.275 -6.816 2.593 25 HG2 PRO 31 HG2 PRO 31 5.225 -9.548 3.106 26 HG3 PRO 31 HG3 PRO 31 6.899 -8.974 3.032 27 HD2 PRO 31 HD2 PRO 31 5.557 -9.453 5.391 28 HD3 PRO 31 HD3 PRO 31 6.907 -8.308 5.237 29 H PHE 32 H PHE 32 2.787 -5.520 2.508 30 HA PHE 32 HA PHE 32 0.777 -7.689 2.493 31 HB2 PHE 32 HB2 PHE 32 0.610 -5.911 4.525 32 HB3 PHE 32 HB3 PHE 32 -0.288 -5.032 3.288 33 HD1 PHE 32 HD1 PHE 32 0.003 -8.483 4.734 34 HD2 PHE 32 HD2 PHE 32 -2.558 -5.500 3.002 35 HE1 PHE 32 HE1 PHE 32 -1.962 -9.946 5.120 36 HE2 PHE 32 HE2 PHE 32 -4.522 -6.964 3.386 37 HZ PHE 32 HZ PHE 32 -4.224 -9.186 4.446 38 H SER 33 H SER 33 -1.106 -7.051 1.055 39 HA SER 33 HA SER 33 -0.155 -5.180 -1.080 40 HB2 SER 33 HB2 SER 33 -2.163 -7.308 -1.677 41 HB3 SER 33 HB3 SER 33 -0.906 -6.633 -2.709 42 HG SER 33 HG SER 33 -0.009 -7.943 -0.453 43 H CYS 34 H CYS 34 -1.884 -4.008 -2.219 44 HA CYS 34 HA CYS 34 -3.850 -2.940 -0.391 45 HB2 CYS 34 HB2 CYS 34 -2.839 -1.633 -2.265 46 HB3 CYS 34 HB3 CYS 34 -3.718 -2.649 -3.408 47 H SER 35 H SER 35 -6.237 -2.751 -1.526 48 HA SER 35 HA SER 35 -7.203 -5.533 -1.537 49 HB2 SER 35 HB2 SER 35 -8.820 -4.425 -0.391 50 HB3 SER 35 HB3 SER 35 -8.344 -2.865 -1.058 51 HG SER 35 HG SER 35 -10.084 -3.094 -2.218 52 H LEU 36 H LEU 36 -7.937 -2.708 -3.624 53 HA LEU 36 HA LEU 36 -8.067 -4.628 -5.916 54 HB2 LEU 36 HB2 LEU 36 -10.236 -3.584 -5.426 55 HB3 LEU 36 HB3 LEU 36 -9.504 -1.984 -5.536 56 HG LEU 36 HG LEU 36 -8.912 -2.404 -7.889 57 HD11 LEU 36 HD11 LEU 36 -9.962 -5.116 -7.182 58 HD12 LEU 36 HD12 LEU 36 -8.578 -4.677 -8.183 59 HD13 LEU 36 HD13 LEU 36 -10.213 -4.528 -8.825 60 HD21 LEU 36 HD21 LEU 36 -11.725 -2.596 -6.908 61 HD22 LEU 36 HD22 LEU 36 -11.448 -2.883 -8.626 62 HD23 LEU 36 HD23 LEU 36 -10.965 -1.351 -7.899 63 H CYS 37 H CYS 37 -5.859 -4.410 -6.498 64 HA CYS 37 HA CYS 37 -5.047 -2.684 -8.428 65 HB2 CYS 37 HB2 CYS 37 -3.686 -0.960 -6.965 66 HB3 CYS 37 HB3 CYS 37 -5.383 -0.655 -7.331 67 HA PRO 38 HA PRO 38 -1.968 -5.897 -7.422 68 HB2 PRO 38 HB2 PRO 38 -0.923 -4.765 -9.984 69 HB3 PRO 38 HB3 PRO 38 -1.145 -6.459 -9.508 70 HG2 PRO 38 HG2 PRO 38 -2.824 -5.244 -11.186 71 HG3 PRO 38 HG3 PRO 38 -3.379 -6.452 -10.015 72 HD2 PRO 38 HD2 PRO 38 -3.760 -3.500 -9.990 73 HD3 PRO 38 HD3 PRO 38 -4.770 -4.775 -9.275 74 H GLN 39 H GLN 39 -1.389 -4.165 -5.683 75 HA GLN 39 HA GLN 39 1.318 -3.124 -6.346 76 HB2 GLN 39 HB2 GLN 39 0.885 -0.954 -5.613 77 HB3 GLN 39 HB3 GLN 39 -0.638 -1.353 -6.408 78 HG2 GLN 39 HG2 GLN 39 -1.442 -0.583 -4.378 79 HG3 GLN 39 HG3 GLN 39 -1.251 -2.296 -4.000 80 HE21 GLN 39 HE21 GLN 39 0.997 0.539 -4.128 81 HE22 GLN 39 HE22 GLN 39 1.696 0.231 -2.612 82 H ARG 40 H ARG 40 2.733 -3.095 -4.539 83 HA ARG 40 HA ARG 40 1.622 -4.369 -2.069 84 HB2 ARG 40 HB2 ARG 40 4.498 -4.692 -2.874 85 HB3 ARG 40 HB3 ARG 40 3.490 -5.755 -1.892 86 HG2 ARG 40 HG2 ARG 40 2.986 -5.287 -4.840 87 HG3 ARG 40 HG3 ARG 40 3.999 -6.599 -4.239 88 HD2 ARG 40 HD2 ARG 40 1.117 -6.145 -3.419 89 HD3 ARG 40 HD3 ARG 40 1.640 -7.314 -4.631 90 HE ARG 40 HE ARG 40 2.000 -7.563 -1.722 91 HH11 ARG 40 HH11 ARG 40 2.860 -8.544 -4.914 92 HH12 ARG 40 HH12 ARG 40 3.476 -10.084 -4.417 93 HH21 ARG 40 HH21 ARG 40 2.799 -9.570 -1.055 94 HH22 ARG 40 HH22 ARG 40 3.442 -10.665 -2.232 95 H SER 41 H SER 41 2.375 -3.538 -0.087 96 HA SER 41 HA SER 41 4.276 -1.247 -0.231 97 HB2 SER 41 HB2 SER 41 2.604 -0.334 1.672 98 HB3 SER 41 HB3 SER 41 2.399 0.061 -0.032 99 HG SER 41 HG SER 41 1.156 -2.070 0.021 100 H ARG 42 H ARG 42 5.665 -1.140 1.533 101 HA ARG 42 HA ARG 42 5.500 -3.416 3.431 102 HB2 ARG 42 HB2 ARG 42 7.814 -3.026 3.882 103 HB3 ARG 42 HB3 ARG 42 7.630 -2.834 2.138 104 HG2 ARG 42 HG2 ARG 42 7.324 -0.344 2.563 105 HG3 ARG 42 HG3 ARG 42 7.839 -0.650 4.222 106 HD2 ARG 42 HD2 ARG 42 9.943 -0.346 3.433 107 HD3 ARG 42 HD3 ARG 42 9.770 -1.967 2.759 108 HE ARG 42 HE ARG 42 8.645 -0.134 0.903 109 HH11 ARG 42 HH11 ARG 42 11.651 -0.988 2.360 110 HH12 ARG 42 HH12 ARG 42 12.602 -0.502 0.997 111 HH21 ARG 42 HH21 ARG 42 9.869 0.506 -0.886 112 HH22 ARG 42 HH22 ARG 42 11.593 0.343 -0.843 113 H ASP 43 H ASP 43 5.754 0.136 3.423 114 HA ASP 43 HA ASP 43 4.977 0.083 6.312 115 HB2 ASP 43 HB2 ASP 43 7.160 1.332 5.115 116 HB3 ASP 43 HB3 ASP 43 5.991 2.637 5.318 117 H PHE 44 H PHE 44 3.538 1.907 6.971 118 HA PHE 44 HA PHE 44 1.275 2.136 5.221 119 HB2 PHE 44 HB2 PHE 44 1.260 2.333 7.758 120 HB3 PHE 44 HB3 PHE 44 1.918 3.957 7.554 121 HD1 PHE 44 HD1 PHE 44 -0.788 1.866 5.992 122 HD2 PHE 44 HD2 PHE 44 0.357 5.674 7.614 123 HE1 PHE 44 HE1 PHE 44 -3.070 2.736 5.559 124 HE2 PHE 44 HE2 PHE 44 -1.924 6.545 7.182 125 HZ PHE 44 HZ PHE 44 -3.638 5.076 6.154 126 H SER 45 H SER 45 4.068 4.197 5.841 127 HA SER 45 HA SER 45 3.245 6.616 4.700 128 HB2 SER 45 HB2 SER 45 5.891 5.176 4.697 129 HB3 SER 45 HB3 SER 45 5.709 6.714 3.859 130 HG SER 45 HG SER 45 4.909 7.565 5.860 131 H ALA 46 H ALA 46 4.666 3.812 2.984 132 HA ALA 46 HA ALA 46 4.178 5.002 0.371 133 HB1 ALA 46 HB1 ALA 46 4.527 2.056 0.636 134 HB2 ALA 46 HB2 ALA 46 5.856 3.065 1.206 135 HB3 ALA 46 HB3 ALA 46 5.312 3.187 -0.467 136 H MET 47 H MET 47 2.418 2.904 2.555 137 HA MET 47 HA MET 47 0.511 1.955 0.590 138 HB2 MET 47 HB2 MET 47 1.084 1.083 3.030 139 HB3 MET 47 HB3 MET 47 -0.200 2.201 3.491 140 HG2 MET 47 HG2 MET 47 -1.788 1.095 2.063 141 HG3 MET 47 HG3 MET 47 -0.523 0.117 1.320 142 HE1 MET 47 HE1 MET 47 -3.419 -0.273 3.287 143 HE2 MET 47 HE2 MET 47 -3.078 -1.953 3.727 144 HE3 MET 47 HE3 MET 47 -2.829 -1.403 2.071 145 H THR 48 H THR 48 0.877 4.877 2.428 146 HA THR 48 HA THR 48 -1.912 5.698 2.219 147 HB THR 48 HB THR 48 -0.734 8.014 2.706 148 HG1 THR 48 HG1 THR 48 1.344 7.757 2.692 149 HG21 THR 48 HG21 THR 48 -0.379 7.013 5.162 150 HG22 THR 48 HG22 THR 48 -1.242 5.651 4.449 151 HG23 THR 48 HG23 THR 48 -1.987 7.249 4.477 152 H LYS 49 H LYS 49 1.108 6.774 0.603 153 HA LYS 49 HA LYS 49 -0.051 8.566 -1.228 154 HB2 LYS 49 HB2 LYS 49 2.295 6.677 -1.575 155 HB3 LYS 49 HB3 LYS 49 1.872 7.925 -2.748 156 HG2 LYS 49 HG2 LYS 49 2.588 9.629 -1.397 157 HG3 LYS 49 HG3 LYS 49 2.073 8.813 0.078 158 HD2 LYS 49 HD2 LYS 49 4.003 7.377 0.054 159 HD3 LYS 49 HD3 LYS 49 4.458 7.923 -1.561 160 HE2 LYS 49 HE2 LYS 49 4.653 10.266 -0.575 161 HE3 LYS 49 HE3 LYS 49 4.517 9.512 1.012 162 HZ1 LYS 49 HZ1 LYS 49 6.529 8.495 0.812 163 HZ2 LYS 49 HZ2 LYS 49 6.836 9.889 -0.106 164 HZ3 LYS 49 HZ3 LYS 49 6.466 8.424 -0.885 165 H HIS 50 H HIS 50 0.228 5.052 -1.352 166 HA HIS 50 HA HIS 50 -0.686 4.599 -3.982 167 HB2 HIS 50 HB2 HIS 50 0.007 2.642 -2.951 168 HB3 HIS 50 HB3 HIS 50 -0.773 3.051 -1.423 169 HD1 HIS 50 HD1 HIS 50 -2.883 3.468 -4.418 170 HD2 HIS 50 HD2 HIS 50 -2.121 0.455 -1.641 171 HE1 HIS 50 HE1 HIS 50 -4.744 1.777 -4.670 172 H LEU 51 H LEU 51 -2.566 5.065 -0.974 173 HA LEU 51 HA LEU 51 -5.113 4.784 -2.349 174 HB2 LEU 51 HB2 LEU 51 -5.169 6.373 0.114 175 HB3 LEU 51 HB3 LEU 51 -5.996 4.862 -0.266 176 HG LEU 51 HG LEU 51 -3.068 5.078 0.491 177 HD11 LEU 51 HD11 LEU 51 -4.405 5.617 2.426 178 HD12 LEU 51 HD12 LEU 51 -3.872 3.945 2.603 179 HD13 LEU 51 HD13 LEU 51 -5.522 4.296 2.086 180 HD21 LEU 51 HD21 LEU 51 -3.254 3.108 -0.755 181 HD22 LEU 51 HD22 LEU 51 -4.923 2.833 -0.253 182 HD23 LEU 51 HD23 LEU 51 -3.602 2.528 0.874 183 H ARG 52 H ARG 52 -2.952 7.449 -1.569 184 HA ARG 52 HA ARG 52 -4.870 9.509 -2.349 185 HB2 ARG 52 HB2 ARG 52 -2.095 9.393 -1.364 186 HB3 ARG 52 HB3 ARG 52 -2.380 10.677 -2.541 187 HG2 ARG 52 HG2 ARG 52 -4.159 10.202 -0.138 188 HG3 ARG 52 HG3 ARG 52 -2.811 11.339 -0.137 189 HD2 ARG 52 HD2 ARG 52 -4.308 12.850 -0.917 190 HD3 ARG 52 HD3 ARG 52 -4.151 12.005 -2.458 191 HE ARG 52 HE ARG 52 -6.301 11.077 -2.110 192 HH11 ARG 52 HH11 ARG 52 -4.981 12.470 0.753 193 HH12 ARG 52 HH12 ARG 52 -6.446 12.315 1.664 194 HH21 ARG 52 HH21 ARG 52 -8.222 10.868 -0.939 195 HH22 ARG 52 HH22 ARG 52 -8.282 11.409 0.706 196 H THR 53 H THR 53 -2.354 7.611 -3.875 197 HA THR 53 HA THR 53 -2.432 9.182 -6.357 198 HB THR 53 HB THR 53 -0.459 7.726 -5.276 199 HG1 THR 53 HG1 THR 53 -0.656 7.467 -8.035 200 HG21 THR 53 HG21 THR 53 -0.341 5.514 -5.995 201 HG22 THR 53 HG22 THR 53 -1.467 5.779 -7.326 202 HG23 THR 53 HG23 THR 53 -2.066 5.677 -5.671 203 H HIS 54 H HIS 54 -4.196 6.624 -4.941 204 HA HIS 54 HA HIS 54 -4.963 4.851 -6.855 205 HB2 HIS 54 HB2 HIS 54 -6.239 6.032 -4.588 206 HB3 HIS 54 HB3 HIS 54 -7.420 5.967 -5.894 207 HD1 HIS 54 HD1 HIS 54 -6.601 3.377 -7.293 208 HD2 HIS 54 HD2 HIS 54 -6.843 3.735 -3.148 209 HE1 HIS 54 HE1 HIS 54 -6.928 1.033 -6.391 210 H GLY 55 H GLY 55 -4.607 5.724 -8.973 211 HA2 GLY 55 HA2 GLY 55 -6.743 7.624 -9.864 212 HA3 GLY 55 HA3 GLY 55 -5.111 7.649 -10.536 Start of MODEL 15 1 H1 GLU 29 H1 GLU 29 6.022 -8.650 11.211 2 H2 GLU 29 H2 GLU 29 5.027 -9.653 10.267 3 H3 GLU 29 H3 GLU 29 4.571 -8.045 10.575 4 HA GLU 29 HA GLU 29 6.008 -7.171 9.066 5 HB2 GLU 29 HB2 GLU 29 7.707 -9.301 10.115 6 HB3 GLU 29 HB3 GLU 29 7.887 -9.112 8.370 7 HG2 GLU 29 HG2 GLU 29 8.348 -6.735 8.627 8 HG3 GLU 29 HG3 GLU 29 8.037 -6.830 10.360 9 H LYS 30 H LYS 30 4.124 -9.861 9.058 10 HA LYS 30 HA LYS 30 4.443 -11.231 6.675 11 HB2 LYS 30 HB2 LYS 30 1.954 -11.394 6.580 12 HB3 LYS 30 HB3 LYS 30 2.587 -11.700 8.197 13 HG2 LYS 30 HG2 LYS 30 1.971 -9.520 8.957 14 HG3 LYS 30 HG3 LYS 30 1.659 -8.960 7.313 15 HD2 LYS 30 HD2 LYS 30 -0.051 -11.037 7.376 16 HD3 LYS 30 HD3 LYS 30 -0.032 -10.644 9.095 17 HE2 LYS 30 HE2 LYS 30 -1.805 -9.366 8.043 18 HE3 LYS 30 HE3 LYS 30 -0.511 -8.254 8.493 19 HZ1 LYS 30 HZ1 LYS 30 -1.155 -9.323 5.810 20 HZ2 LYS 30 HZ2 LYS 30 0.344 -8.611 6.156 21 HZ3 LYS 30 HZ3 LYS 30 -1.083 -7.700 6.307 22 HA PRO 31 HA PRO 31 4.372 -8.598 3.156 23 HB2 PRO 31 HB2 PRO 31 1.952 -10.129 2.286 24 HB3 PRO 31 HB3 PRO 31 3.436 -9.760 1.387 25 HG2 PRO 31 HG2 PRO 31 2.969 -12.175 2.455 26 HG3 PRO 31 HG3 PRO 31 4.595 -11.490 2.317 27 HD2 PRO 31 HD2 PRO 31 2.957 -11.917 4.741 28 HD3 PRO 31 HD3 PRO 31 4.713 -11.704 4.591 29 H PHE 32 H PHE 32 3.160 -6.812 2.249 30 HA PHE 32 HA PHE 32 0.576 -6.222 3.628 31 HB2 PHE 32 HB2 PHE 32 3.040 -4.517 3.393 32 HB3 PHE 32 HB3 PHE 32 1.453 -3.751 3.467 33 HD1 PHE 32 HD1 PHE 32 3.715 -6.124 5.239 34 HD2 PHE 32 HD2 PHE 32 0.257 -3.590 5.512 35 HE1 PHE 32 HE1 PHE 32 3.665 -6.457 7.697 36 HE2 PHE 32 HE2 PHE 32 0.207 -3.923 7.969 37 HZ PHE 32 HZ PHE 32 1.910 -5.357 9.062 38 H SER 33 H SER 33 -0.397 -6.965 1.601 39 HA SER 33 HA SER 33 0.197 -5.419 -0.833 40 HB2 SER 33 HB2 SER 33 -1.984 -6.876 -1.493 41 HB3 SER 33 HB3 SER 33 -0.347 -7.525 -1.547 42 HG SER 33 HG SER 33 -0.749 -8.689 0.180 43 H CYS 34 H CYS 34 -1.594 -4.294 -1.989 44 HA CYS 34 HA CYS 34 -3.028 -2.535 -0.187 45 HB2 CYS 34 HB2 CYS 34 -2.259 -1.684 -2.331 46 HB3 CYS 34 HB3 CYS 34 -3.192 -2.909 -3.191 47 H SER 35 H SER 35 -5.519 -2.181 -0.871 48 HA SER 35 HA SER 35 -6.836 -4.698 -0.152 49 HB2 SER 35 HB2 SER 35 -7.380 -2.009 0.304 50 HB3 SER 35 HB3 SER 35 -8.600 -2.483 -0.874 51 HG SER 35 HG SER 35 -8.073 -4.234 1.231 52 H LEU 36 H LEU 36 -6.842 -2.470 -2.945 53 HA LEU 36 HA LEU 36 -7.902 -4.732 -4.573 54 HB2 LEU 36 HB2 LEU 36 -9.516 -2.660 -3.831 55 HB3 LEU 36 HB3 LEU 36 -8.858 -2.045 -5.347 56 HG LEU 36 HG LEU 36 -10.056 -4.809 -5.059 57 HD11 LEU 36 HD11 LEU 36 -11.581 -2.871 -6.617 58 HD12 LEU 36 HD12 LEU 36 -11.439 -2.390 -4.926 59 HD13 LEU 36 HD13 LEU 36 -12.129 -3.958 -5.342 60 HD21 LEU 36 HD21 LEU 36 -8.861 -3.181 -7.247 61 HD22 LEU 36 HD22 LEU 36 -10.284 -4.136 -7.661 62 HD23 LEU 36 HD23 LEU 36 -8.848 -4.928 -7.012 63 H CYS 37 H CYS 37 -5.820 -5.014 -5.498 64 HA CYS 37 HA CYS 37 -5.155 -3.960 -7.892 65 HB2 CYS 37 HB2 CYS 37 -3.399 -2.135 -7.183 66 HB3 CYS 37 HB3 CYS 37 -5.096 -1.692 -7.345 67 HA PRO 38 HA PRO 38 -1.862 -6.783 -6.950 68 HB2 PRO 38 HB2 PRO 38 -0.523 -6.617 -9.332 69 HB3 PRO 38 HB3 PRO 38 -2.038 -7.516 -9.126 70 HG2 PRO 38 HG2 PRO 38 -1.577 -4.825 -10.303 71 HG3 PRO 38 HG3 PRO 38 -2.709 -6.097 -10.794 72 HD2 PRO 38 HD2 PRO 38 -3.460 -3.879 -9.352 73 HD3 PRO 38 HD3 PRO 38 -4.319 -5.433 -9.283 74 H GLN 39 H GLN 39 -1.090 -4.938 -5.402 75 HA GLN 39 HA GLN 39 1.684 -4.290 -6.149 76 HB2 GLN 39 HB2 GLN 39 1.474 -1.909 -5.714 77 HB3 GLN 39 HB3 GLN 39 0.305 -2.351 -6.959 78 HG2 GLN 39 HG2 GLN 39 -1.326 -2.706 -4.945 79 HG3 GLN 39 HG3 GLN 39 -0.181 -1.692 -4.066 80 HE21 GLN 39 HE21 GLN 39 -1.974 -0.045 -3.989 81 HE22 GLN 39 HE22 GLN 39 -2.250 0.937 -5.346 82 H ARG 40 H ARG 40 2.886 -3.440 -4.214 83 HA ARG 40 HA ARG 40 1.514 -3.987 -1.636 84 HB2 ARG 40 HB2 ARG 40 3.589 -5.260 -0.901 85 HB3 ARG 40 HB3 ARG 40 2.578 -6.091 -2.084 86 HG2 ARG 40 HG2 ARG 40 4.081 -5.091 -3.883 87 HG3 ARG 40 HG3 ARG 40 5.171 -4.614 -2.581 88 HD2 ARG 40 HD2 ARG 40 5.013 -7.099 -1.837 89 HD3 ARG 40 HD3 ARG 40 4.399 -7.389 -3.465 90 HE ARG 40 HE ARG 40 6.673 -5.983 -3.987 91 HH11 ARG 40 HH11 ARG 40 5.935 -8.618 -1.891 92 HH12 ARG 40 HH12 ARG 40 7.518 -9.314 -1.989 93 HH21 ARG 40 HH21 ARG 40 8.745 -6.877 -4.129 94 HH22 ARG 40 HH22 ARG 40 9.109 -8.328 -3.256 95 H SER 41 H SER 41 2.383 -2.818 0.115 96 HA SER 41 HA SER 41 4.567 -0.899 -0.596 97 HB2 SER 41 HB2 SER 41 2.581 -0.037 1.425 98 HB3 SER 41 HB3 SER 41 3.352 0.888 0.140 99 HG SER 41 HG SER 41 1.934 -0.047 -1.328 100 H ARG 42 H ARG 42 5.815 -0.150 1.298 101 HA ARG 42 HA ARG 42 6.138 -2.337 3.257 102 HB2 ARG 42 HB2 ARG 42 7.780 -0.014 2.341 103 HB3 ARG 42 HB3 ARG 42 8.061 -0.625 3.972 104 HG2 ARG 42 HG2 ARG 42 8.515 -2.847 3.134 105 HG3 ARG 42 HG3 ARG 42 8.031 -2.382 1.503 106 HD2 ARG 42 HD2 ARG 42 10.399 -1.278 3.043 107 HD3 ARG 42 HD3 ARG 42 10.477 -2.389 1.678 108 HE ARG 42 HE ARG 42 9.577 -0.555 0.258 109 HH11 ARG 42 HH11 ARG 42 10.706 0.180 3.439 110 HH12 ARG 42 HH12 ARG 42 10.970 1.856 3.096 111 HH21 ARG 42 HH21 ARG 42 9.918 1.627 -0.197 112 HH22 ARG 42 HH22 ARG 42 10.525 2.675 1.041 113 H ASP 43 H ASP 43 6.346 1.203 3.694 114 HA ASP 43 HA ASP 43 5.033 0.887 6.328 115 HB2 ASP 43 HB2 ASP 43 7.118 2.292 6.003 116 HB3 ASP 43 HB3 ASP 43 6.127 3.417 5.073 117 H PHE 44 H PHE 44 3.152 2.161 6.896 118 HA PHE 44 HA PHE 44 1.108 2.220 4.925 119 HB2 PHE 44 HB2 PHE 44 0.992 2.342 7.557 120 HB3 PHE 44 HB3 PHE 44 1.016 4.083 7.278 121 HD1 PHE 44 HD1 PHE 44 -0.622 1.066 5.743 122 HD2 PHE 44 HD2 PHE 44 -1.067 5.102 7.144 123 HE1 PHE 44 HE1 PHE 44 -3.029 1.007 5.148 124 HE2 PHE 44 HE2 PHE 44 -3.474 5.043 6.549 125 HZ PHE 44 HZ PHE 44 -4.454 2.996 5.551 126 H SER 45 H SER 45 3.372 4.718 6.006 127 HA SER 45 HA SER 45 2.243 7.007 4.862 128 HB2 SER 45 HB2 SER 45 4.270 7.940 5.280 129 HB3 SER 45 HB3 SER 45 4.694 6.376 5.966 130 HG SER 45 HG SER 45 6.120 7.226 4.273 131 H ALA 46 H ALA 46 4.212 4.504 3.257 132 HA ALA 46 HA ALA 46 3.927 5.774 0.641 133 HB1 ALA 46 HB1 ALA 46 5.892 4.505 0.787 134 HB2 ALA 46 HB2 ALA 46 4.812 3.405 -0.070 135 HB3 ALA 46 HB3 ALA 46 5.095 3.194 1.658 136 H MET 47 H MET 47 2.326 3.217 2.462 137 HA MET 47 HA MET 47 0.754 2.231 0.239 138 HB2 MET 47 HB2 MET 47 1.266 1.228 2.671 139 HB3 MET 47 HB3 MET 47 -0.270 2.016 3.035 140 HG2 MET 47 HG2 MET 47 -0.887 0.810 0.678 141 HG3 MET 47 HG3 MET 47 0.285 -0.338 1.326 142 HE1 MET 47 HE1 MET 47 -1.278 -2.130 1.351 143 HE2 MET 47 HE2 MET 47 -2.179 -2.533 2.819 144 HE3 MET 47 HE3 MET 47 -0.442 -2.245 2.898 145 H THR 48 H THR 48 0.425 4.850 2.541 146 HA THR 48 HA THR 48 -2.396 5.307 2.110 147 HB THR 48 HB THR 48 -1.740 7.663 2.972 148 HG1 THR 48 HG1 THR 48 0.298 7.794 3.827 149 HG21 THR 48 HG21 THR 48 -1.930 5.078 4.281 150 HG22 THR 48 HG22 THR 48 -2.570 6.638 4.798 151 HG23 THR 48 HG23 THR 48 -0.914 6.186 5.204 152 H LYS 49 H LYS 49 0.530 6.949 0.844 153 HA LYS 49 HA LYS 49 -0.745 8.749 -0.903 154 HB2 LYS 49 HB2 LYS 49 1.828 7.201 -1.355 155 HB3 LYS 49 HB3 LYS 49 1.328 8.619 -2.276 156 HG2 LYS 49 HG2 LYS 49 1.470 8.760 0.724 157 HG3 LYS 49 HG3 LYS 49 2.941 8.934 -0.234 158 HD2 LYS 49 HD2 LYS 49 0.504 10.537 -0.954 159 HD3 LYS 49 HD3 LYS 49 1.540 11.071 0.369 160 HE2 LYS 49 HE2 LYS 49 3.503 10.932 -1.185 161 HE3 LYS 49 HE3 LYS 49 2.383 10.569 -2.498 162 HZ1 LYS 49 HZ1 LYS 49 2.974 13.078 -1.248 163 HZ2 LYS 49 HZ2 LYS 49 1.307 12.767 -1.316 164 HZ3 LYS 49 HZ3 LYS 49 2.231 12.760 -2.743 165 H HIS 50 H HIS 50 0.040 5.336 -1.314 166 HA HIS 50 HA HIS 50 -0.602 4.979 -4.019 167 HB2 HIS 50 HB2 HIS 50 0.140 2.996 -3.128 168 HB3 HIS 50 HB3 HIS 50 -0.664 3.272 -1.584 169 HD1 HIS 50 HD1 HIS 50 -2.720 3.603 -4.661 170 HD2 HIS 50 HD2 HIS 50 -1.902 0.662 -1.824 171 HE1 HIS 50 HE1 HIS 50 -4.477 1.810 -4.964 172 H LEU 51 H LEU 51 -2.797 5.018 -1.195 173 HA LEU 51 HA LEU 51 -5.188 4.475 -2.662 174 HB2 LEU 51 HB2 LEU 51 -5.250 6.343 -0.320 175 HB3 LEU 51 HB3 LEU 51 -6.325 5.001 -0.709 176 HG LEU 51 HG LEU 51 -3.468 4.778 0.283 177 HD11 LEU 51 HD11 LEU 51 -4.612 5.105 2.242 178 HD12 LEU 51 HD12 LEU 51 -4.995 3.397 2.036 179 HD13 LEU 51 HD13 LEU 51 -6.157 4.627 1.540 180 HD21 LEU 51 HD21 LEU 51 -4.079 3.022 -1.373 181 HD22 LEU 51 HD22 LEU 51 -5.485 2.612 -0.391 182 HD23 LEU 51 HD23 LEU 51 -3.860 2.356 0.246 183 H ARG 52 H ARG 52 -3.616 7.562 -1.793 184 HA ARG 52 HA ARG 52 -5.590 9.176 -3.174 185 HB2 ARG 52 HB2 ARG 52 -2.739 9.783 -2.320 186 HB3 ARG 52 HB3 ARG 52 -3.863 10.983 -2.960 187 HG2 ARG 52 HG2 ARG 52 -5.437 10.474 -1.111 188 HG3 ARG 52 HG3 ARG 52 -4.273 9.322 -0.455 189 HD2 ARG 52 HD2 ARG 52 -4.137 11.544 0.666 190 HD3 ARG 52 HD3 ARG 52 -2.630 11.105 -0.140 191 HE ARG 52 HE ARG 52 -4.491 12.747 -1.731 192 HH11 ARG 52 HH11 ARG 52 -1.765 12.515 0.367 193 HH12 ARG 52 HH12 ARG 52 -1.106 14.046 -0.101 194 HH21 ARG 52 HH21 ARG 52 -3.645 14.749 -2.355 195 HH22 ARG 52 HH22 ARG 52 -2.169 15.311 -1.643 196 H THR 53 H THR 53 -2.880 7.288 -4.124 197 HA THR 53 HA THR 53 -2.718 8.644 -6.766 198 HB THR 53 HB THR 53 -0.755 7.570 -5.105 199 HG1 THR 53 HG1 THR 53 -0.452 7.786 -7.896 200 HG21 THR 53 HG21 THR 53 -1.598 5.300 -5.895 201 HG22 THR 53 HG22 THR 53 0.115 5.613 -6.175 202 HG23 THR 53 HG23 THR 53 -1.035 5.748 -7.505 203 H HIS 54 H HIS 54 -4.390 6.169 -5.280 204 HA HIS 54 HA HIS 54 -4.459 3.891 -6.718 205 HB2 HIS 54 HB2 HIS 54 -6.429 5.410 -5.348 206 HB3 HIS 54 HB3 HIS 54 -7.149 4.904 -6.875 207 HD1 HIS 54 HD1 HIS 54 -6.304 2.173 -7.383 208 HD2 HIS 54 HD2 HIS 54 -6.913 3.459 -3.465 209 HE1 HIS 54 HE1 HIS 54 -6.690 0.087 -5.997 210 H GLY 55 H GLY 55 -5.929 6.909 -7.970 211 HA2 GLY 55 HA2 GLY 55 -5.378 5.884 -10.718 212 HA3 GLY 55 HA3 GLY 55 -6.970 6.534 -10.327
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