NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
627935 | 5uy2 | 30248 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 SER 1 H1 SER 1 3.852 7.118 10.502 2 H2 SER 1 H2 SER 1 3.299 7.261 11.811 3 H3 SER 1 H3 SER 1 4.767 6.412 11.339 4 HA SER 1 HA SER 1 3.709 5.154 9.740 5 HB2 SER 1 HB2 SER 1 3.763 3.771 11.526 6 HB3 SER 1 HB3 SER 1 2.515 4.660 12.384 7 HG SER 1 HG SER 1 2.172 3.089 10.031 8 H ASP 2 H ASP 2 3.168 7.383 9.002 9 HA ASP 2 HA ASP 2 0.572 7.145 7.592 10 HB2 ASP 2 HB2 ASP 2 0.324 8.563 9.932 11 HB3 ASP 2 HB3 ASP 2 1.129 9.830 9.052 12 HD2 ASP 2 HD2 ASP 2 -2.767 9.061 8.637 13 H THR 3 H THR 3 3.185 7.012 6.572 14 HA THR 3 HA THR 3 4.510 9.196 5.482 15 HB THR 3 HB THR 3 5.512 7.114 5.506 16 HG1 THR 3 HG1 THR 3 6.276 7.001 3.406 17 HG21 THR 3 HG21 THR 3 3.574 5.993 3.394 18 HG22 THR 3 HG22 THR 3 5.012 5.196 4.095 19 HG23 THR 3 HG23 THR 3 3.601 5.532 5.115 20 H ARG 4 H ARG 4 2.542 7.481 3.074 21 HA ARG 4 HA ARG 4 2.297 9.924 1.513 22 HB2 ARG 4 HB2 ARG 4 0.524 7.427 1.132 23 HB3 ARG 4 HB3 ARG 4 0.753 8.681 -0.044 24 HG2 ARG 4 HG2 ARG 4 2.744 6.523 0.817 25 HG3 ARG 4 HG3 ARG 4 1.901 6.674 -0.688 26 HD2 ARG 4 HD2 ARG 4 3.283 8.966 -1.075 27 HD3 ARG 4 HD3 ARG 4 4.270 8.458 0.289 28 HE ARG 4 HE ARG 4 3.982 6.307 -1.684 29 HH11 ARG 4 HH11 ARG 4 7.145 8.764 -2.162 30 HH12 ARG 4 HH12 ARG 4 5.765 9.317 -1.087 31 HH21 ARG 4 HH21 ARG 4 5.652 5.753 -2.913 32 HH22 ARG 4 HH22 ARG 4 7.083 6.882 -3.127 33 H TYR 5 H TYR 5 -0.243 7.993 2.919 34 HA TYR 5 HA TYR 5 -1.681 10.199 4.123 35 HB2 TYR 5 HB2 TYR 5 -2.341 10.571 1.713 36 HB3 TYR 5 HB3 TYR 5 -3.128 9.024 1.771 37 HD1 TYR 5 HD1 TYR 5 -3.096 12.432 3.380 38 HD2 TYR 5 HD2 TYR 5 -5.418 8.879 2.660 39 HE1 TYR 5 HE1 TYR 5 -5.097 13.551 4.264 40 HE2 TYR 5 HE2 TYR 5 -7.409 10.009 3.549 41 HH TYR 5 HH TYR 5 -7.262 13.374 4.723 42 H ASN 6 H ASN 6 -0.600 8.092 5.437 43 HA ASN 6 HA ASN 6 -1.259 6.631 7.113 44 HB2 ASN 6 HB2 ASN 6 -3.612 7.567 7.150 45 HB3 ASN 6 HB3 ASN 6 -4.081 6.318 6.024 46 HD21 ASN 6 HD21 ASN 6 -3.431 5.235 9.943 47 HD22 ASN 6 HD22 ASN 6 -2.901 6.875 9.314 48 H LYS 7 H LYS 7 0.507 5.411 5.551 49 HA LYS 7 HA LYS 7 1.095 3.152 4.470 50 HB2 LYS 7 HB2 LYS 7 -1.681 2.266 5.122 51 HB3 LYS 7 HB3 LYS 7 -0.201 1.374 5.063 52 HG2 LYS 7 HG2 LYS 7 -1.099 3.265 7.305 53 HG3 LYS 7 HG3 LYS 7 -1.146 1.531 7.354 54 HD2 LYS 7 HD2 LYS 7 1.532 2.994 6.959 55 HD3 LYS 7 HD3 LYS 7 0.808 2.945 8.543 56 HE2 LYS 7 HE2 LYS 7 1.239 0.346 6.950 57 HE3 LYS 7 HE3 LYS 7 2.563 1.104 7.840 58 HZ1 LYS 7 HZ1 LYS 7 1.439 -0.555 9.154 59 HZ2 LYS 7 HZ2 LYS 7 -0.020 0.250 9.034 60 HZ3 LYS 7 HZ3 LYS 7 1.210 0.944 9.859 61 H ASP 8 H ASP 8 -0.671 5.283 2.676 62 HA ASP 8 HA ASP 8 -2.164 4.858 0.583 63 HB2 ASP 8 HB2 ASP 8 0.102 5.611 0.331 64 HB3 ASP 8 HB3 ASP 8 0.639 3.946 0.317 65 HD2 ASP 8 HD2 ASP 8 1.458 5.245 -1.523 66 H PHE 9 H PHE 9 -2.718 3.056 2.508 67 HA PHE 9 HA PHE 9 -3.765 1.340 3.124 68 HB2 PHE 9 HB2 PHE 9 -5.114 1.929 1.200 69 HB3 PHE 9 HB3 PHE 9 -4.235 0.781 0.225 70 HD1 PHE 9 HD1 PHE 9 -4.938 -1.531 0.143 71 HD2 PHE 9 HD2 PHE 9 -6.585 1.072 3.102 72 HE1 PHE 9 HE1 PHE 9 -6.672 -3.302 0.756 73 HE2 PHE 9 HE2 PHE 9 -8.310 -0.717 3.696 74 HZ PHE 9 HZ PHE 9 -8.292 -2.836 2.507 75 H ILE 10 H ILE 10 -0.697 0.455 1.726 76 HA ILE 10 HA ILE 10 -0.905 -2.072 3.235 77 HB ILE 10 HB ILE 10 0.457 -1.856 0.636 78 HG12 ILE 10 HG12 ILE 10 -2.195 -3.060 0.813 79 HG13 ILE 10 HG13 ILE 10 -2.104 -1.409 0.455 80 HG21 ILE 10 HG21 ILE 10 1.106 -3.835 2.111 81 HG22 ILE 10 HG22 ILE 10 -0.596 -4.337 2.148 82 HG23 ILE 10 HG23 ILE 10 0.312 -4.362 0.616 83 HD11 ILE 10 HD11 ILE 10 -2.201 -2.357 -1.675 84 HD12 ILE 10 HD12 ILE 10 -0.743 -1.399 -1.358 85 HD13 ILE 10 HD13 ILE 10 -0.595 -3.182 -1.388 86 H ASN 11 H ASN 11 0.604 -0.287 4.775 87 HA ASN 11 HA ASN 11 2.749 0.668 5.426 88 HB2 ASN 11 HB2 ASN 11 2.790 -1.804 5.737 89 HB3 ASN 11 HB3 ASN 11 3.714 -1.887 4.265 90 HD21 ASN 11 HD21 ASN 11 5.574 -0.647 7.724 91 HD22 ASN 11 HD22 ASN 11 3.748 -0.793 7.598 92 H ASN 12 H ASN 12 1.889 1.488 2.395 93 HA ASN 12 HA ASN 12 2.764 3.249 1.225 94 HB2 ASN 12 HB2 ASN 12 4.750 3.481 2.684 95 HB3 ASN 12 HB3 ASN 12 5.501 2.304 1.695 96 HD21 ASN 12 HD21 ASN 12 5.361 6.139 0.541 97 HD22 ASN 12 HD22 ASN 12 4.787 5.220 2.053 98 H LYS 13 H LYS 13 1.359 0.991 0.300 99 HA LYS 13 HA LYS 13 1.115 -0.395 -1.469 100 HB2 LYS 13 HB2 LYS 13 3.159 1.333 -2.925 101 HB3 LYS 13 HB3 LYS 13 2.220 0.075 -3.705 102 HG2 LYS 13 HG2 LYS 13 1.090 2.563 -2.351 103 HG3 LYS 13 HG3 LYS 13 1.296 2.365 -4.075 104 HD2 LYS 13 HD2 LYS 13 -0.633 0.773 -2.278 105 HD3 LYS 13 HD3 LYS 13 -1.083 2.088 -3.324 106 HE2 LYS 13 HE2 LYS 13 0.022 -0.631 -4.312 107 HE3 LYS 13 HE3 LYS 13 -1.677 -0.188 -4.235 108 HZ1 LYS 13 HZ1 LYS 13 -0.798 0.132 -6.426 109 HZ2 LYS 13 HZ2 LYS 13 -1.237 1.617 -5.797 110 HZ3 LYS 13 HZ3 LYS 13 0.346 1.221 -5.881 111 H HIS 14 H HIS 14 1.866 -1.854 -0.050 112 HA HIS 14 HA HIS 14 2.834 -3.946 0.459 113 HB2 HIS 14 HB2 HIS 14 2.106 -4.451 -1.924 114 HB3 HIS 14 HB3 HIS 14 3.760 -4.152 -2.445 115 HD2 HIS 14 HD2 HIS 14 4.883 -6.524 -2.778 116 HE1 HIS 14 HE1 HIS 14 3.492 -8.482 0.620 117 HE2 HIS 14 HE2 HIS 14 5.022 -8.803 -1.423 118 H LEU 15 H LEU 15 4.107 -2.114 1.608 119 HA LEU 15 HA LEU 15 6.107 -1.346 2.532 120 HB2 LEU 15 HB2 LEU 15 7.347 -4.042 1.729 121 HB3 LEU 15 HB3 LEU 15 7.905 -2.919 2.938 122 HG LEU 15 HG LEU 15 5.635 -3.408 4.250 123 HD11 LEU 15 HD11 LEU 15 5.792 -5.910 2.322 124 HD12 LEU 15 HD12 LEU 15 4.830 -5.877 3.804 125 HD13 LEU 15 HD13 LEU 15 4.416 -4.812 2.465 126 HD21 LEU 15 HD21 LEU 15 7.887 -5.592 3.915 127 HD22 LEU 15 HD22 LEU 15 7.986 -4.186 4.982 128 HD23 LEU 15 HD23 LEU 15 6.809 -5.466 5.310 129 H ASN 16 H ASN 16 5.636 -0.341 -0.045 130 HA ASN 16 HA ASN 16 6.652 0.761 -1.817 131 HB2 ASN 16 HB2 ASN 16 7.493 1.904 0.053 132 HB3 ASN 16 HB3 ASN 16 8.925 0.972 0.083 133 HD21 ASN 16 HD21 ASN 16 8.765 4.189 -2.239 134 HD22 ASN 16 HD22 ASN 16 7.517 3.410 -1.093 135 H GLU 17 H GLU 17 6.308 -1.332 -3.036 136 HA GLU 17 HA GLU 17 6.794 -3.254 -4.029 137 HB2 GLU 17 HB2 GLU 17 8.798 -1.383 -5.175 138 HB3 GLU 17 HB3 GLU 17 8.188 -2.871 -5.888 139 HG2 GLU 17 HG2 GLU 17 5.835 -2.034 -5.811 140 HG3 GLU 17 HG3 GLU 17 6.377 -0.545 -5.124 141 HE2 GLU 17 HE2 GLU 17 7.599 0.834 -8.075 142 H HIS 18 H HIS 18 7.449 -4.292 -1.952 143 HA HIS 18 HA HIS 18 8.788 -5.616 -0.585 144 HB2 HIS 18 HB2 HIS 18 8.189 -6.927 -2.668 145 HB3 HIS 18 HB3 HIS 18 9.794 -6.609 -3.289 146 HD2 HIS 18 HD2 HIS 18 9.484 -9.414 -3.222 147 HE1 HIS 18 HE1 HIS 18 10.595 -9.812 0.773 148 HE2 HIS 18 HE2 HIS 18 10.279 -11.187 -1.381 149 H ALA 19 H ALA 19 9.864 -3.534 0.046 150 HA ALA 19 HA ALA 19 11.714 -2.353 0.810 151 HB1 ALA 19 HB1 ALA 19 13.158 -5.063 0.718 152 HB2 ALA 19 HB2 ALA 19 13.662 -3.628 1.641 153 HB3 ALA 19 HB3 ALA 19 12.137 -4.444 2.040 154 H HIS 20 H HIS 20 11.879 -0.979 -0.998 155 HA HIS 20 HA HIS 20 13.706 -1.508 -3.201 156 HB2 HIS 20 HB2 HIS 20 11.633 -0.007 -3.257 157 HB3 HIS 20 HB3 HIS 20 12.560 1.219 -2.412 158 HD2 HIS 20 HD2 HIS 20 11.688 2.373 -4.833 159 HE1 HIS 20 HE1 HIS 20 14.869 0.903 -7.086 160 HE2 HIS 20 HE2 HIS 20 12.994 2.665 -7.151 161 HXT HIS 20 HXT HIS 20 16.814 -0.335 -1.850 Start of MODEL 2 1 H1 SER 1 H1 SER 1 -9.319 12.035 9.906 2 H2 SER 1 H2 SER 1 -8.465 11.111 9.229 3 H3 SER 1 H3 SER 1 -10.030 10.797 9.969 4 HA SER 1 HA SER 1 -7.552 11.825 11.276 5 HB2 SER 1 HB2 SER 1 -9.570 13.334 11.148 6 HB3 SER 1 HB3 SER 1 -10.359 12.176 12.235 7 HG SER 1 HG SER 1 -8.645 12.516 13.704 8 H ASP 2 H ASP 2 -7.915 9.038 10.863 9 HA ASP 2 HA ASP 2 -7.186 7.982 13.421 10 HB2 ASP 2 HB2 ASP 2 -9.880 8.009 13.648 11 HB3 ASP 2 HB3 ASP 2 -9.879 6.745 12.458 12 HD2 ASP 2 HD2 ASP 2 -9.154 7.646 15.570 13 H THR 3 H THR 3 -5.475 7.728 11.752 14 HA THR 3 HA THR 3 -5.452 6.281 9.616 15 HB THR 3 HB THR 3 -3.170 5.997 11.507 16 HG1 THR 3 HG1 THR 3 -2.591 8.129 11.045 17 HG21 THR 3 HG21 THR 3 -3.443 6.972 8.599 18 HG22 THR 3 HG22 THR 3 -1.892 6.712 9.458 19 HG23 THR 3 HG23 THR 3 -2.958 5.317 9.066 20 H ARG 4 H ARG 4 -6.045 4.537 12.562 21 HA ARG 4 HA ARG 4 -5.040 1.941 11.791 22 HB2 ARG 4 HB2 ARG 4 -7.504 2.548 13.609 23 HB3 ARG 4 HB3 ARG 4 -6.779 0.982 13.409 24 HG2 ARG 4 HG2 ARG 4 -5.824 1.575 15.388 25 HG3 ARG 4 HG3 ARG 4 -4.535 2.002 14.303 26 HD2 ARG 4 HD2 ARG 4 -5.331 4.517 14.408 27 HD3 ARG 4 HD3 ARG 4 -6.649 4.034 15.456 28 HE ARG 4 HE ARG 4 -4.160 3.087 16.596 29 HH11 ARG 4 HH11 ARG 4 -5.106 6.906 17.501 30 HH12 ARG 4 HH12 ARG 4 -5.928 6.119 16.062 31 HH21 ARG 4 HH21 ARG 4 -3.253 4.105 18.262 32 HH22 ARG 4 HH22 ARG 4 -3.694 5.840 18.662 33 H TYR 5 H TYR 5 -8.366 3.239 11.589 34 HA TYR 5 HA TYR 5 -9.420 1.264 9.795 35 HB2 TYR 5 HB2 TYR 5 -10.523 4.038 10.122 36 HB3 TYR 5 HB3 TYR 5 -11.324 2.664 9.478 37 HD1 TYR 5 HD1 TYR 5 -11.538 0.497 11.085 38 HD2 TYR 5 HD2 TYR 5 -10.986 4.542 12.445 39 HE1 TYR 5 HE1 TYR 5 -12.478 -0.102 13.274 40 HE2 TYR 5 HE2 TYR 5 -11.922 3.929 14.629 41 HH TYR 5 HH TYR 5 -12.788 2.311 15.881 42 H ASN 6 H ASN 6 -7.642 4.239 9.073 43 HA ASN 6 HA ASN 6 -8.357 4.361 6.234 44 HB2 ASN 6 HB2 ASN 6 -5.976 5.743 7.567 45 HB3 ASN 6 HB3 ASN 6 -6.551 6.054 5.957 46 HD21 ASN 6 HD21 ASN 6 -9.498 7.942 7.125 47 HD22 ASN 6 HD22 ASN 6 -9.099 6.592 5.946 48 H LYS 7 H LYS 7 -6.262 2.114 7.728 49 HA LYS 7 HA LYS 7 -4.514 0.703 6.947 50 HB2 LYS 7 HB2 LYS 7 -5.355 1.364 4.136 51 HB3 LYS 7 HB3 LYS 7 -4.539 -0.055 4.774 52 HG2 LYS 7 HG2 LYS 7 -7.466 0.706 5.231 53 HG3 LYS 7 HG3 LYS 7 -6.848 -0.582 4.235 54 HD2 LYS 7 HD2 LYS 7 -6.910 -2.048 5.946 55 HD3 LYS 7 HD3 LYS 7 -5.757 -1.108 6.878 56 HE2 LYS 7 HE2 LYS 7 -7.608 0.276 7.838 57 HE3 LYS 7 HE3 LYS 7 -8.806 -0.624 6.898 58 HZ1 LYS 7 HZ1 LYS 7 -7.009 -1.777 8.944 59 HZ2 LYS 7 HZ2 LYS 7 -8.642 -1.474 9.117 60 HZ3 LYS 7 HZ3 LYS 7 -8.150 -2.627 8.069 61 H ASP 8 H ASP 8 -3.771 3.870 6.768 62 HA ASP 8 HA ASP 8 -1.710 5.152 5.873 63 HB2 ASP 8 HB2 ASP 8 -1.245 4.353 7.971 64 HB3 ASP 8 HB3 ASP 8 -1.049 2.714 7.417 65 HD2 ASP 8 HD2 ASP 8 2.334 3.079 6.847 66 H PHE 9 H PHE 9 -3.113 4.059 3.842 67 HA PHE 9 HA PHE 9 -3.040 3.520 1.572 68 HB2 PHE 9 HB2 PHE 9 -1.528 5.377 1.762 69 HB3 PHE 9 HB3 PHE 9 -0.184 4.268 1.838 70 HD1 PHE 9 HD1 PHE 9 1.036 4.341 -0.158 71 HD2 PHE 9 HD2 PHE 9 -3.222 4.671 -0.391 72 HE1 PHE 9 HE1 PHE 9 1.178 4.679 -2.682 73 HE2 PHE 9 HE2 PHE 9 -3.045 4.958 -2.919 74 HZ PHE 9 HZ PHE 9 -0.857 4.958 -3.974 75 H ILE 10 H ILE 10 -2.995 0.837 3.370 76 HA ILE 10 HA ILE 10 -2.088 -1.151 3.631 77 HB ILE 10 HB ILE 10 -2.470 -0.617 0.774 78 HG12 ILE 10 HG12 ILE 10 -4.314 -2.336 2.329 79 HG13 ILE 10 HG13 ILE 10 -4.294 -0.658 2.786 80 HG21 ILE 10 HG21 ILE 10 -2.057 -3.435 1.952 81 HG22 ILE 10 HG22 ILE 10 -1.076 -2.677 0.673 82 HG23 ILE 10 HG23 ILE 10 -2.753 -3.120 0.344 83 HD11 ILE 10 HD11 ILE 10 -4.780 0.143 0.538 84 HD12 ILE 10 HD12 ILE 10 -4.885 -1.540 -0.065 85 HD13 ILE 10 HD13 ILE 10 -6.050 -0.936 1.160 86 H ASN 11 H ASN 11 -0.271 -0.364 4.770 87 HA ASN 11 HA ASN 11 2.030 -0.159 5.329 88 HB2 ASN 11 HB2 ASN 11 1.453 -2.585 4.979 89 HB3 ASN 11 HB3 ASN 11 2.300 -2.452 3.466 90 HD21 ASN 11 HD21 ASN 11 4.444 -2.631 6.988 91 HD22 ASN 11 HD22 ASN 11 2.628 -2.362 6.957 92 H ASN 12 H ASN 12 1.276 1.673 2.730 93 HA ASN 12 HA ASN 12 2.350 2.954 1.231 94 HB2 ASN 12 HB2 ASN 12 3.581 3.623 3.180 95 HB3 ASN 12 HB3 ASN 12 4.782 2.466 2.852 96 HD21 ASN 12 HD21 ASN 12 4.930 6.066 1.149 97 HD22 ASN 12 HD22 ASN 12 3.682 5.264 2.274 98 H LYS 13 H LYS 13 1.544 0.956 0.020 99 HA LYS 13 HA LYS 13 1.722 -0.464 -1.794 100 HB2 LYS 13 HB2 LYS 13 4.248 1.110 -2.492 101 HB3 LYS 13 HB3 LYS 13 3.456 -0.017 -3.571 102 HG2 LYS 13 HG2 LYS 13 2.258 2.593 -2.515 103 HG3 LYS 13 HG3 LYS 13 2.927 2.346 -4.110 104 HD2 LYS 13 HD2 LYS 13 0.382 0.993 -3.005 105 HD3 LYS 13 HD3 LYS 13 0.439 2.375 -4.086 106 HE2 LYS 13 HE2 LYS 13 1.563 0.959 -5.877 107 HE3 LYS 13 HE3 LYS 13 1.464 -0.453 -4.813 108 HZ1 LYS 13 HZ1 LYS 13 -0.937 -0.201 -4.806 109 HZ2 LYS 13 HZ2 LYS 13 -0.363 -0.351 -6.369 110 HZ3 LYS 13 HZ3 LYS 13 -0.840 1.116 -5.829 111 H HIS 14 H HIS 14 2.342 -1.712 0.414 112 HA HIS 14 HA HIS 14 3.370 -3.621 1.338 113 HB2 HIS 14 HB2 HIS 14 3.696 -4.478 -1.595 114 HB3 HIS 14 HB3 HIS 14 3.944 -5.524 -0.217 115 HD2 HIS 14 HD2 HIS 14 1.720 -6.108 1.392 116 HE1 HIS 14 HE1 HIS 14 -1.089 -5.206 -1.542 117 HE2 HIS 14 HE2 HIS 14 -0.834 -6.386 0.728 118 H LEU 15 H LEU 15 4.915 -1.923 2.017 119 HA LEU 15 HA LEU 15 7.044 -1.129 2.475 120 HB2 LEU 15 HB2 LEU 15 8.098 -3.874 1.557 121 HB3 LEU 15 HB3 LEU 15 8.938 -2.684 2.511 122 HG LEU 15 HG LEU 15 7.136 -3.041 4.406 123 HD11 LEU 15 HD11 LEU 15 6.667 -5.644 2.661 124 HD12 LEU 15 HD12 LEU 15 6.138 -5.473 4.340 125 HD13 LEU 15 HD13 LEU 15 5.418 -4.471 3.087 126 HD21 LEU 15 HD21 LEU 15 9.564 -3.903 4.472 127 HD22 LEU 15 HD22 LEU 15 8.485 -5.113 5.188 128 HD23 LEU 15 HD23 LEU 15 9.112 -5.343 3.549 129 H ASN 16 H ASN 16 6.035 -0.272 -0.009 130 HA ASN 16 HA ASN 16 6.618 0.693 -2.020 131 HB2 ASN 16 HB2 ASN 16 7.732 2.018 -0.323 132 HB3 ASN 16 HB3 ASN 16 9.200 1.208 -0.648 133 HD21 ASN 16 HD21 ASN 16 8.110 4.317 -2.875 134 HD22 ASN 16 HD22 ASN 16 7.273 3.436 -1.462 135 H GLU 17 H GLU 17 6.305 -1.572 -2.960 136 HA GLU 17 HA GLU 17 6.793 -3.475 -3.917 137 HB2 GLU 17 HB2 GLU 17 8.542 -1.646 -5.469 138 HB3 GLU 17 HB3 GLU 17 7.901 -3.215 -5.947 139 HG2 GLU 17 HG2 GLU 17 5.546 -2.436 -5.625 140 HG3 GLU 17 HG3 GLU 17 6.123 -0.876 -5.162 141 HE2 GLU 17 HE2 GLU 17 6.042 -2.006 -9.049 142 H HIS 18 H HIS 18 7.676 -4.431 -1.948 143 HA HIS 18 HA HIS 18 9.103 -5.677 -0.683 144 HB2 HIS 18 HB2 HIS 18 8.807 -6.938 -2.793 145 HB3 HIS 18 HB3 HIS 18 10.342 -6.337 -3.381 146 HD2 HIS 18 HD2 HIS 18 10.488 -9.159 -3.440 147 HE1 HIS 18 HE1 HIS 18 11.709 -9.526 0.526 148 HE2 HIS 18 HE2 HIS 18 11.599 -10.847 -1.681 149 H ALA 19 H ALA 19 10.055 -4.270 0.630 150 HA ALA 19 HA ALA 19 11.799 -3.395 1.854 151 HB1 ALA 19 HB1 ALA 19 14.171 -3.855 1.444 152 HB2 ALA 19 HB2 ALA 19 13.825 -4.477 -0.185 153 HB3 ALA 19 HB3 ALA 19 13.206 -5.332 1.250 154 H HIS 20 H HIS 20 11.472 -1.292 1.875 155 HA HIS 20 HA HIS 20 11.916 0.526 -0.339 156 HB2 HIS 20 HB2 HIS 20 10.239 0.800 1.566 157 HB3 HIS 20 HB3 HIS 20 11.557 1.293 2.613 158 HD2 HIS 20 HD2 HIS 20 9.659 3.393 2.578 159 HE1 HIS 20 HE1 HIS 20 11.197 5.181 -0.856 160 HE2 HIS 20 HE2 HIS 20 9.641 5.651 1.140 161 HXT HIS 20 HXT HIS 20 15.373 1.398 0.071 Start of MODEL 3 1 H1 SER 1 H1 SER 1 -5.116 1.325 14.639 2 H2 SER 1 H2 SER 1 -5.669 1.964 15.789 3 H3 SER 1 H3 SER 1 -5.451 0.245 15.511 4 HA SER 1 HA SER 1 -3.356 2.360 15.827 5 HB2 SER 1 HB2 SER 1 -3.617 0.652 17.675 6 HB3 SER 1 HB3 SER 1 -3.053 -0.537 16.491 7 HG SER 1 HG SER 1 -1.696 1.830 17.263 8 H ASP 2 H ASP 2 -4.517 1.866 13.323 9 HA ASP 2 HA ASP 2 -4.025 1.710 11.106 10 HB2 ASP 2 HB2 ASP 2 -1.998 3.170 12.072 11 HB3 ASP 2 HB3 ASP 2 -1.089 1.700 12.069 12 HD2 ASP 2 HD2 ASP 2 -0.296 1.859 8.699 13 H THR 3 H THR 3 -3.953 -0.808 12.566 14 HA THR 3 HA THR 3 -3.225 -3.059 12.558 15 HB THR 3 HB THR 3 -5.389 -2.795 11.592 16 HG1 THR 3 HG1 THR 3 -4.454 -4.819 11.854 17 HG21 THR 3 HG21 THR 3 -4.046 -2.907 8.843 18 HG22 THR 3 HG22 THR 3 -5.802 -3.081 9.158 19 HG23 THR 3 HG23 THR 3 -4.988 -1.546 9.509 20 H ARG 4 H ARG 4 -1.026 -1.347 11.021 21 HA ARG 4 HA ARG 4 0.957 -1.697 9.917 22 HB2 ARG 4 HB2 ARG 4 0.987 -4.300 11.636 23 HB3 ARG 4 HB3 ARG 4 2.364 -3.662 10.787 24 HG2 ARG 4 HG2 ARG 4 2.821 -2.816 12.837 25 HG3 ARG 4 HG3 ARG 4 2.050 -1.431 12.124 26 HD2 ARG 4 HD2 ARG 4 -0.173 -2.046 13.377 27 HD3 ARG 4 HD3 ARG 4 0.596 -3.484 14.015 28 HE ARG 4 HE ARG 4 2.212 -1.151 14.657 29 HH11 ARG 4 HH11 ARG 4 -0.742 -1.985 17.277 30 HH12 ARG 4 HH12 ARG 4 -0.825 -2.726 15.601 31 HH21 ARG 4 HH21 ARG 4 2.212 -0.331 16.645 32 HH22 ARG 4 HH22 ARG 4 0.863 -0.719 17.826 33 H TYR 5 H TYR 5 -1.253 -2.544 8.451 34 HA TYR 5 HA TYR 5 0.029 -3.790 6.197 35 HB2 TYR 5 HB2 TYR 5 -0.442 -5.858 7.623 36 HB3 TYR 5 HB3 TYR 5 -2.122 -5.445 7.496 37 HD1 TYR 5 HD1 TYR 5 0.890 -6.250 5.342 38 HD2 TYR 5 HD2 TYR 5 -3.397 -6.428 5.678 39 HE1 TYR 5 HE1 TYR 5 0.775 -7.572 3.273 40 HE2 TYR 5 HE2 TYR 5 -3.498 -7.746 3.609 41 HH TYR 5 HH TYR 5 -0.540 -8.606 1.812 42 H ASN 6 H ASN 6 -2.676 -1.872 7.442 43 HA ASN 6 HA ASN 6 -3.629 -1.775 4.630 44 HB2 ASN 6 HB2 ASN 6 -5.882 -1.853 6.577 45 HB3 ASN 6 HB3 ASN 6 -5.907 -1.774 4.834 46 HD21 ASN 6 HD21 ASN 6 -5.550 -5.349 4.370 47 HD22 ASN 6 HD22 ASN 6 -5.398 -3.689 3.599 48 H LYS 7 H LYS 7 -3.811 -0.087 7.750 49 HA LYS 7 HA LYS 7 -5.014 2.143 6.338 50 HB2 LYS 7 HB2 LYS 7 -3.839 2.084 9.108 51 HB3 LYS 7 HB3 LYS 7 -4.840 3.405 8.520 52 HG2 LYS 7 HG2 LYS 7 -5.707 0.554 9.193 53 HG3 LYS 7 HG3 LYS 7 -6.201 2.025 9.992 54 HD2 LYS 7 HD2 LYS 7 -6.981 1.174 7.129 55 HD3 LYS 7 HD3 LYS 7 -7.969 0.979 8.566 56 HE2 LYS 7 HE2 LYS 7 -8.058 3.509 8.874 57 HE3 LYS 7 HE3 LYS 7 -7.083 3.715 7.412 58 HZ1 LYS 7 HZ1 LYS 7 -9.416 3.921 6.951 59 HZ2 LYS 7 HZ2 LYS 7 -8.828 2.568 6.164 60 HZ3 LYS 7 HZ3 LYS 7 -9.731 2.380 7.514 61 H ASP 8 H ASP 8 -1.627 1.797 6.428 62 HA ASP 8 HA ASP 8 -1.150 4.821 6.187 63 HB2 ASP 8 HB2 ASP 8 0.268 3.465 7.808 64 HB3 ASP 8 HB3 ASP 8 0.877 2.613 6.397 65 HD2 ASP 8 HD2 ASP 8 1.965 6.436 7.198 66 H PHE 9 H PHE 9 -2.767 3.692 4.330 67 HA PHE 9 HA PHE 9 -3.259 3.297 2.070 68 HB2 PHE 9 HB2 PHE 9 -1.975 5.278 1.942 69 HB3 PHE 9 HB3 PHE 9 -0.508 4.371 1.684 70 HD1 PHE 9 HD1 PHE 9 0.207 4.110 -0.543 71 HD2 PHE 9 HD2 PHE 9 -3.958 4.704 0.205 72 HE1 PHE 9 HE1 PHE 9 -0.228 4.318 -3.046 73 HE2 PHE 9 HE2 PHE 9 -4.369 4.867 -2.310 74 HZ PHE 9 HZ PHE 9 -2.496 4.669 -3.845 75 H ILE 10 H ILE 10 -2.953 0.677 3.475 76 HA ILE 10 HA ILE 10 -1.998 -1.130 3.808 77 HB ILE 10 HB ILE 10 -2.273 -0.744 0.898 78 HG12 ILE 10 HG12 ILE 10 -4.141 -2.476 2.408 79 HG13 ILE 10 HG13 ILE 10 -4.213 -0.776 2.781 80 HG21 ILE 10 HG21 ILE 10 -2.484 -3.261 0.505 81 HG22 ILE 10 HG22 ILE 10 -0.836 -2.778 0.899 82 HG23 ILE 10 HG23 ILE 10 -1.854 -3.532 2.146 83 HD11 ILE 10 HD11 ILE 10 -5.855 -1.174 1.090 84 HD12 ILE 10 HD12 ILE 10 -4.584 -0.077 0.500 85 HD13 ILE 10 HD13 ILE 10 -4.605 -1.782 -0.052 86 H ASN 11 H ASN 11 -0.206 -0.275 4.921 87 HA ASN 11 HA ASN 11 2.099 -0.016 5.492 88 HB2 ASN 11 HB2 ASN 11 1.561 -2.458 5.270 89 HB3 ASN 11 HB3 ASN 11 2.411 -2.399 3.756 90 HD21 ASN 11 HD21 ASN 11 4.532 -2.369 7.297 91 HD22 ASN 11 HD22 ASN 11 2.713 -2.123 7.239 92 H ASN 12 H ASN 12 1.322 1.601 2.767 93 HA ASN 12 HA ASN 12 2.373 2.981 1.356 94 HB2 ASN 12 HB2 ASN 12 3.731 3.616 3.220 95 HB3 ASN 12 HB3 ASN 12 4.863 2.410 2.843 96 HD21 ASN 12 HD21 ASN 12 5.094 5.996 1.125 97 HD22 ASN 12 HD22 ASN 12 3.862 5.249 2.309 98 H LYS 13 H LYS 13 1.437 1.038 0.131 99 HA LYS 13 HA LYS 13 1.518 -0.426 -1.659 100 HB2 LYS 13 HB2 LYS 13 3.950 1.233 -2.497 101 HB3 LYS 13 HB3 LYS 13 3.186 0.050 -3.531 102 HG2 LYS 13 HG2 LYS 13 1.854 2.602 -2.465 103 HG3 LYS 13 HG3 LYS 13 2.476 2.354 -4.080 104 HD2 LYS 13 HD2 LYS 13 0.076 0.897 -2.817 105 HD3 LYS 13 HD3 LYS 13 -0.013 2.193 -3.977 106 HE2 LYS 13 HE2 LYS 13 1.153 -0.605 -4.585 107 HE3 LYS 13 HE3 LYS 13 -0.476 -0.071 -4.968 108 HZ1 LYS 13 HZ1 LYS 13 0.456 1.623 -6.407 109 HZ2 LYS 13 HZ2 LYS 13 2.010 1.111 -6.064 110 HZ3 LYS 13 HZ3 LYS 13 0.993 0.105 -6.854 111 H HIS 14 H HIS 14 2.192 -1.691 0.426 112 HA HIS 14 HA HIS 14 3.223 -3.638 1.296 113 HB2 HIS 14 HB2 HIS 14 3.446 -4.409 -1.670 114 HB3 HIS 14 HB3 HIS 14 3.803 -5.494 -0.348 115 HD2 HIS 14 HD2 HIS 14 1.714 -6.174 1.389 116 HE1 HIS 14 HE1 HIS 14 -1.288 -5.376 -1.378 117 HE2 HIS 14 HE2 HIS 14 -0.854 -6.574 0.853 118 H LEU 15 H LEU 15 4.788 -1.976 1.992 119 HA LEU 15 HA LEU 15 6.935 -1.180 2.406 120 HB2 LEU 15 HB2 LEU 15 7.908 -3.959 1.487 121 HB3 LEU 15 HB3 LEU 15 8.816 -2.781 2.392 122 HG LEU 15 HG LEU 15 7.130 -3.048 4.372 123 HD11 LEU 15 HD11 LEU 15 6.354 -5.603 2.669 124 HD12 LEU 15 HD12 LEU 15 5.960 -5.407 4.381 125 HD13 LEU 15 HD13 LEU 15 5.229 -4.343 3.185 126 HD21 LEU 15 HD21 LEU 15 9.491 -4.088 4.286 127 HD22 LEU 15 HD22 LEU 15 8.875 -5.492 3.405 128 HD23 LEU 15 HD23 LEU 15 8.375 -5.212 5.080 129 H ASN 16 H ASN 16 5.917 -0.299 -0.063 130 HA ASN 16 HA ASN 16 6.495 0.619 -2.094 131 HB2 ASN 16 HB2 ASN 16 7.654 1.978 -0.407 132 HB3 ASN 16 HB3 ASN 16 9.105 1.039 -0.763 133 HD21 ASN 16 HD21 ASN 16 8.481 3.040 -4.116 134 HD22 ASN 16 HD22 ASN 16 7.525 1.666 -3.299 135 H GLU 17 H GLU 17 6.214 -1.679 -2.984 136 HA GLU 17 HA GLU 17 6.744 -3.604 -3.891 137 HB2 GLU 17 HB2 GLU 17 8.404 -1.749 -5.511 138 HB3 GLU 17 HB3 GLU 17 7.811 -3.348 -5.949 139 HG2 GLU 17 HG2 GLU 17 5.439 -2.644 -5.608 140 HG3 GLU 17 HG3 GLU 17 5.963 -1.057 -5.175 141 HE2 GLU 17 HE2 GLU 17 6.891 0.210 -6.656 142 H HIS 18 H HIS 18 7.694 -4.549 -1.943 143 HA HIS 18 HA HIS 18 9.159 -5.756 -0.730 144 HB2 HIS 18 HB2 HIS 18 9.053 -6.936 -2.881 145 HB3 HIS 18 HB3 HIS 18 10.546 -6.182 -3.395 146 HD2 HIS 18 HD2 HIS 18 10.934 -8.978 -3.567 147 HE1 HIS 18 HE1 HIS 18 12.076 -9.412 0.417 148 HE2 HIS 18 HE2 HIS 18 12.139 -10.642 -1.845 149 H ALA 19 H ALA 19 10.024 -4.561 0.723 150 HA ALA 19 HA ALA 19 11.716 -3.715 2.080 151 HB1 ALA 19 HB1 ALA 19 13.773 -3.923 -0.191 152 HB2 ALA 19 HB2 ALA 19 14.092 -3.609 1.529 153 HB3 ALA 19 HB3 ALA 19 13.416 -5.172 1.029 154 H HIS 20 H HIS 20 11.033 -1.759 2.574 155 HA HIS 20 HA HIS 20 10.918 0.488 0.737 156 HB2 HIS 20 HB2 HIS 20 9.308 0.010 2.647 157 HB3 HIS 20 HB3 HIS 20 10.525 0.576 3.772 158 HD2 HIS 20 HD2 HIS 20 8.216 2.159 4.158 159 HE1 HIS 20 HE1 HIS 20 9.150 4.872 1.139 160 HE2 HIS 20 HE2 HIS 20 7.640 4.589 3.204 161 HXT HIS 20 HXT HIS 20 14.136 1.442 3.121 Start of MODEL 4 1 H1 SER 1 H1 SER 1 -10.370 -1.933 11.002 2 H2 SER 1 H2 SER 1 -10.643 -0.535 11.106 3 H3 SER 1 H3 SER 1 -9.696 -1.361 9.880 4 HA SER 1 HA SER 1 -9.200 -1.199 12.825 5 HB2 SER 1 HB2 SER 1 -9.937 -3.429 11.843 6 HB3 SER 1 HB3 SER 1 -8.362 -3.439 11.033 7 HG SER 1 HG SER 1 -8.808 -3.194 13.821 8 H ASP 2 H ASP 2 -8.209 0.797 11.076 9 HA ASP 2 HA ASP 2 -5.452 0.917 11.937 10 HB2 ASP 2 HB2 ASP 2 -5.277 -0.610 9.716 11 HB3 ASP 2 HB3 ASP 2 -5.727 0.826 8.855 12 HD2 ASP 2 HD2 ASP 2 -3.451 -0.673 10.814 13 H THR 3 H THR 3 -6.926 2.657 12.829 14 HA THR 3 HA THR 3 -7.667 4.828 11.404 15 HB THR 3 HB THR 3 -6.862 5.183 14.233 16 HG1 THR 3 HG1 THR 3 -8.847 3.323 13.501 17 HG21 THR 3 HG21 THR 3 -9.544 5.375 12.744 18 HG22 THR 3 HG22 THR 3 -9.247 5.949 14.412 19 HG23 THR 3 HG23 THR 3 -8.446 6.759 13.020 20 H ARG 4 H ARG 4 -4.558 4.303 11.038 21 HA ARG 4 HA ARG 4 -3.261 6.791 11.655 22 HB2 ARG 4 HB2 ARG 4 -2.683 4.606 9.553 23 HB3 ARG 4 HB3 ARG 4 -1.723 6.057 9.641 24 HG2 ARG 4 HG2 ARG 4 -0.512 4.452 10.819 25 HG3 ARG 4 HG3 ARG 4 -1.075 5.595 12.004 26 HD2 ARG 4 HD2 ARG 4 -2.879 3.936 12.795 27 HD3 ARG 4 HD3 ARG 4 -2.487 2.824 11.526 28 HE ARG 4 HE ARG 4 -0.971 3.350 14.020 29 HH11 ARG 4 HH11 ARG 4 1.310 0.816 13.380 30 HH12 ARG 4 HH12 ARG 4 0.607 2.009 14.585 31 HH21 ARG 4 HH21 ARG 4 0.588 0.712 11.396 32 HH22 ARG 4 HH22 ARG 4 -0.764 1.813 10.826 33 H TYR 5 H TYR 5 -4.446 5.625 8.554 34 HA TYR 5 HA TYR 5 -5.819 8.061 7.845 35 HB2 TYR 5 HB2 TYR 5 -3.363 8.740 7.375 36 HB3 TYR 5 HB3 TYR 5 -3.420 7.551 6.105 37 HD1 TYR 5 HD1 TYR 5 -5.219 10.634 7.362 38 HD2 TYR 5 HD2 TYR 5 -4.164 8.299 3.903 39 HE1 TYR 5 HE1 TYR 5 -6.128 12.383 5.892 40 HE2 TYR 5 HE2 TYR 5 -5.076 10.054 2.449 41 HH TYR 5 HH TYR 5 -6.507 13.027 3.802 42 H ASN 6 H ASN 6 -6.536 5.273 8.186 43 HA ASN 6 HA ASN 6 -8.198 3.943 7.235 44 HB2 ASN 6 HB2 ASN 6 -8.046 5.529 4.620 45 HB3 ASN 6 HB3 ASN 6 -9.040 4.128 4.893 46 HD21 ASN 6 HD21 ASN 6 -11.510 5.959 6.807 47 HD22 ASN 6 HD22 ASN 6 -10.840 4.305 6.375 48 H LYS 7 H LYS 7 -6.059 2.521 7.654 49 HA LYS 7 HA LYS 7 -4.594 0.832 6.916 50 HB2 LYS 7 HB2 LYS 7 -5.432 1.267 4.081 51 HB3 LYS 7 HB3 LYS 7 -4.564 -0.075 4.805 52 HG2 LYS 7 HG2 LYS 7 -7.465 0.662 5.475 53 HG3 LYS 7 HG3 LYS 7 -6.998 -0.539 4.292 54 HD2 LYS 7 HD2 LYS 7 -6.400 -0.693 7.313 55 HD3 LYS 7 HD3 LYS 7 -7.737 -1.478 6.498 56 HE2 LYS 7 HE2 LYS 7 -6.106 -2.862 5.116 57 HE3 LYS 7 HE3 LYS 7 -4.751 -2.095 5.956 58 HZ1 LYS 7 HZ1 LYS 7 -5.614 -2.977 8.030 59 HZ2 LYS 7 HZ2 LYS 7 -6.879 -3.719 7.230 60 HZ3 LYS 7 HZ3 LYS 7 -5.349 -4.207 6.930 61 H ASP 8 H ASP 8 -3.758 3.961 6.778 62 HA ASP 8 HA ASP 8 -1.691 5.186 5.836 63 HB2 ASP 8 HB2 ASP 8 -1.234 4.398 7.939 64 HB3 ASP 8 HB3 ASP 8 -1.099 2.741 7.404 65 HD2 ASP 8 HD2 ASP 8 2.290 2.972 6.837 66 H PHE 9 H PHE 9 -3.112 4.081 3.815 67 HA PHE 9 HA PHE 9 -3.027 3.517 1.520 68 HB2 PHE 9 HB2 PHE 9 -1.533 5.383 1.717 69 HB3 PHE 9 HB3 PHE 9 -0.179 4.288 1.816 70 HD1 PHE 9 HD1 PHE 9 1.060 4.354 -0.167 71 HD2 PHE 9 HD2 PHE 9 -3.197 4.651 -0.448 72 HE1 PHE 9 HE1 PHE 9 1.227 4.678 -2.692 73 HE2 PHE 9 HE2 PHE 9 -2.995 4.926 -2.974 74 HZ PHE 9 HZ PHE 9 -0.796 4.935 -4.006 75 H ILE 10 H ILE 10 -2.991 0.862 3.362 76 HA ILE 10 HA ILE 10 -2.081 -1.124 3.643 77 HB ILE 10 HB ILE 10 -2.479 -0.622 0.781 78 HG12 ILE 10 HG12 ILE 10 -4.310 -2.327 2.369 79 HG13 ILE 10 HG13 ILE 10 -4.288 -0.642 2.805 80 HG21 ILE 10 HG21 ILE 10 -2.761 -3.130 0.379 81 HG22 ILE 10 HG22 ILE 10 -1.083 -2.682 0.693 82 HG23 ILE 10 HG23 ILE 10 -2.053 -3.428 1.986 83 HD11 ILE 10 HD11 ILE 10 -4.897 -1.562 -0.033 84 HD12 ILE 10 HD12 ILE 10 -4.791 0.129 0.548 85 HD13 ILE 10 HD13 ILE 10 -6.056 -0.944 1.193 86 H ASN 11 H ASN 11 -0.262 -0.332 4.766 87 HA ASN 11 HA ASN 11 2.040 -0.124 5.318 88 HB2 ASN 11 HB2 ASN 11 1.460 -2.553 4.992 89 HB3 ASN 11 HB3 ASN 11 2.303 -2.434 3.474 90 HD21 ASN 11 HD21 ASN 11 4.455 -2.583 6.994 91 HD22 ASN 11 HD22 ASN 11 2.639 -2.313 6.965 92 H ASN 12 H ASN 12 1.281 1.686 2.705 93 HA ASN 12 HA ASN 12 2.354 2.952 1.192 94 HB2 ASN 12 HB2 ASN 12 3.596 3.637 3.137 95 HB3 ASN 12 HB3 ASN 12 4.790 2.474 2.807 96 HD21 ASN 12 HD21 ASN 12 4.938 6.060 1.077 97 HD22 ASN 12 HD22 ASN 12 3.690 5.269 2.211 98 H LYS 13 H LYS 13 1.542 0.946 0.002 99 HA LYS 13 HA LYS 13 1.712 -0.487 -1.803 100 HB2 LYS 13 HB2 LYS 13 4.241 1.073 -2.520 101 HB3 LYS 13 HB3 LYS 13 3.440 -0.059 -3.588 102 HG2 LYS 13 HG2 LYS 13 2.257 2.565 -2.547 103 HG3 LYS 13 HG3 LYS 13 2.921 2.303 -4.141 104 HD2 LYS 13 HD2 LYS 13 0.372 0.969 -3.021 105 HD3 LYS 13 HD3 LYS 13 0.432 2.344 -4.110 106 HE2 LYS 13 HE2 LYS 13 1.545 0.910 -5.896 107 HE3 LYS 13 HE3 LYS 13 1.443 -0.492 -4.822 108 HZ1 LYS 13 HZ1 LYS 13 -0.957 -0.230 -4.810 109 HZ2 LYS 13 HZ2 LYS 13 -0.389 -0.394 -6.373 110 HZ3 LYS 13 HZ3 LYS 13 -0.857 1.080 -5.840 111 H HIS 14 H HIS 14 2.334 -1.721 0.412 112 HA HIS 14 HA HIS 14 3.361 -3.625 1.347 113 HB2 HIS 14 HB2 HIS 14 3.678 -4.505 -1.580 114 HB3 HIS 14 HB3 HIS 14 3.927 -5.541 -0.194 115 HD2 HIS 14 HD2 HIS 14 1.706 -6.110 1.423 116 HE1 HIS 14 HE1 HIS 14 -1.109 -5.224 -1.511 117 HE2 HIS 14 HE2 HIS 14 -0.851 -6.388 0.768 118 H LEU 15 H LEU 15 4.909 -1.924 2.011 119 HA LEU 15 HA LEU 15 7.041 -1.132 2.459 120 HB2 LEU 15 HB2 LEU 15 8.087 -3.887 1.560 121 HB3 LEU 15 HB3 LEU 15 8.933 -2.691 2.503 122 HG LEU 15 HG LEU 15 7.137 -3.029 4.406 123 HD11 LEU 15 HD11 LEU 15 6.128 -5.459 4.362 124 HD12 LEU 15 HD12 LEU 15 6.649 -5.642 2.683 125 HD13 LEU 15 HD13 LEU 15 5.407 -4.461 3.104 126 HD21 LEU 15 HD21 LEU 15 8.479 -5.100 5.199 127 HD22 LEU 15 HD22 LEU 15 9.100 -5.345 3.558 128 HD23 LEU 15 HD23 LEU 15 9.561 -3.901 4.468 129 H ASN 16 H ASN 16 6.029 -0.290 -0.028 130 HA ASN 16 HA ASN 16 6.609 0.656 -2.049 131 HB2 ASN 16 HB2 ASN 16 7.733 1.991 -0.358 132 HB3 ASN 16 HB3 ASN 16 9.197 1.176 -0.689 133 HD21 ASN 16 HD21 ASN 16 8.106 4.272 -2.930 134 HD22 ASN 16 HD22 ASN 16 7.268 3.401 -1.511 135 H GLU 17 H GLU 17 6.292 -1.617 -2.970 136 HA GLU 17 HA GLU 17 6.777 -3.530 -3.911 137 HB2 GLU 17 HB2 GLU 17 8.523 -1.713 -5.483 138 HB3 GLU 17 HB3 GLU 17 7.878 -3.287 -5.947 139 HG2 GLU 17 HG2 GLU 17 5.529 -2.507 -5.626 140 HG3 GLU 17 HG3 GLU 17 6.098 -0.941 -5.173 141 HE2 GLU 17 HE2 GLU 17 6.840 0.163 -8.387 142 H HIS 18 H HIS 18 7.665 -4.469 -1.937 143 HA HIS 18 HA HIS 18 9.099 -5.705 -0.667 144 HB2 HIS 18 HB2 HIS 18 8.799 -6.983 -2.766 145 HB3 HIS 18 HB3 HIS 18 10.330 -6.384 -3.363 146 HD2 HIS 18 HD2 HIS 18 10.481 -9.206 -3.400 147 HE1 HIS 18 HE1 HIS 18 11.715 -9.540 0.567 148 HE2 HIS 18 HE2 HIS 18 11.600 -10.879 -1.631 149 H ALA 19 H ALA 19 10.053 -4.287 0.634 150 HA ALA 19 HA ALA 19 11.801 -3.403 1.846 151 HB1 ALA 19 HB1 ALA 19 13.821 -4.488 -0.196 152 HB2 ALA 19 HB2 ALA 19 13.212 -5.338 1.245 153 HB3 ALA 19 HB3 ALA 19 14.171 -3.857 1.427 154 H HIS 20 H HIS 20 11.470 -1.303 1.859 155 HA HIS 20 HA HIS 20 11.867 0.500 -0.365 156 HB2 HIS 20 HB2 HIS 20 10.221 0.797 1.540 157 HB3 HIS 20 HB3 HIS 20 11.542 1.299 2.575 158 HD2 HIS 20 HD2 HIS 20 9.639 3.396 2.529 159 HE1 HIS 20 HE1 HIS 20 11.192 5.170 -0.904 160 HE2 HIS 20 HE2 HIS 20 9.631 5.649 1.086 161 HXT HIS 20 HXT HIS 20 15.248 1.217 1.878 Start of MODEL 5 1 H1 SER 1 H1 SER 1 -13.033 12.216 2.610 2 H2 SER 1 H2 SER 1 -12.912 10.956 3.270 3 H3 SER 1 H3 SER 1 -12.604 11.334 1.574 4 HA SER 1 HA SER 1 -10.633 12.390 1.983 5 HB2 SER 1 HB2 SER 1 -12.099 14.105 1.917 6 HB3 SER 1 HB3 SER 1 -12.786 13.711 3.483 7 HG SER 1 HG SER 1 -10.167 14.726 2.982 8 H ASP 2 H ASP 2 -10.078 10.278 2.828 9 HA ASP 2 HA ASP 2 -8.048 10.643 4.868 10 HB2 ASP 2 HB2 ASP 2 -10.263 10.146 6.345 11 HB3 ASP 2 HB3 ASP 2 -10.172 8.526 5.723 12 HD2 ASP 2 HD2 ASP 2 -8.696 7.241 6.423 13 H THR 3 H THR 3 -7.200 10.182 2.764 14 HA THR 3 HA THR 3 -6.285 8.822 1.021 15 HB THR 3 HB THR 3 -4.636 8.958 2.553 16 HG1 THR 3 HG1 THR 3 -4.866 6.242 1.811 17 HG21 THR 3 HG21 THR 3 -5.683 6.567 4.160 18 HG22 THR 3 HG22 THR 3 -5.536 8.265 4.703 19 HG23 THR 3 HG23 THR 3 -4.072 7.343 4.345 20 H ARG 4 H ARG 4 -8.940 8.281 0.857 21 HA ARG 4 HA ARG 4 -10.444 6.856 -0.092 22 HB2 ARG 4 HB2 ARG 4 -8.011 5.236 -1.126 23 HB3 ARG 4 HB3 ARG 4 -9.622 5.141 -1.769 24 HG2 ARG 4 HG2 ARG 4 -7.728 7.562 -1.940 25 HG3 ARG 4 HG3 ARG 4 -8.040 6.402 -3.192 26 HD2 ARG 4 HD2 ARG 4 -10.539 7.167 -3.294 27 HD3 ARG 4 HD3 ARG 4 -10.204 8.369 -2.056 28 HE ARG 4 HE ARG 4 -8.265 8.712 -4.156 29 HH11 ARG 4 HH11 ARG 4 -11.751 9.144 -3.641 30 HH12 ARG 4 HH12 ARG 4 -11.820 10.471 -4.906 31 HH21 ARG 4 HH21 ARG 4 -8.455 10.277 -5.618 32 HH22 ARG 4 HH22 ARG 4 -10.078 11.067 -5.949 33 H TYR 5 H TYR 5 -10.204 6.406 2.579 34 HA TYR 5 HA TYR 5 -10.745 4.921 4.288 35 HB2 TYR 5 HB2 TYR 5 -12.653 4.493 2.841 36 HB3 TYR 5 HB3 TYR 5 -11.761 3.217 2.077 37 HD1 TYR 5 HD1 TYR 5 -12.983 4.316 5.496 38 HD2 TYR 5 HD2 TYR 5 -12.096 0.965 2.944 39 HE1 TYR 5 HE1 TYR 5 -13.911 2.781 7.176 40 HE2 TYR 5 HE2 TYR 5 -13.027 -0.557 4.633 41 HH TYR 5 HH TYR 5 -14.353 0.671 7.706 42 H ASN 6 H ASN 6 -8.075 5.069 3.724 43 HA ASN 6 HA ASN 6 -6.054 4.116 4.247 44 HB2 ASN 6 HB2 ASN 6 -7.515 1.718 5.451 45 HB3 ASN 6 HB3 ASN 6 -5.811 2.052 5.612 46 HD21 ASN 6 HD21 ASN 6 -6.230 4.608 8.126 47 HD22 ASN 6 HD22 ASN 6 -5.125 3.956 6.815 48 H LYS 7 H LYS 7 -7.440 3.346 1.575 49 HA LYS 7 HA LYS 7 -5.781 0.977 0.956 50 HB2 LYS 7 HB2 LYS 7 -7.394 2.422 -1.185 51 HB3 LYS 7 HB3 LYS 7 -6.720 0.800 -1.256 52 HG2 LYS 7 HG2 LYS 7 -9.042 1.700 0.549 53 HG3 LYS 7 HG3 LYS 7 -9.227 0.820 -0.944 54 HD2 LYS 7 HD2 LYS 7 -7.645 -0.301 1.456 55 HD3 LYS 7 HD3 LYS 7 -9.381 -0.405 1.392 56 HE2 LYS 7 HE2 LYS 7 -7.572 -1.601 -0.819 57 HE3 LYS 7 HE3 LYS 7 -8.093 -2.495 0.607 58 HZ1 LYS 7 HZ1 LYS 7 -9.907 -1.313 -1.401 59 HZ2 LYS 7 HZ2 LYS 7 -9.527 -2.932 -1.232 60 HZ3 LYS 7 HZ3 LYS 7 -10.379 -2.184 -0.056 61 H ASP 8 H ASP 8 -5.488 4.430 -0.016 62 HA ASP 8 HA ASP 8 -2.954 3.746 -1.534 63 HB2 ASP 8 HB2 ASP 8 -4.307 5.848 -2.026 64 HB3 ASP 8 HB3 ASP 8 -3.705 6.457 -0.486 65 HD2 ASP 8 HD2 ASP 8 -0.624 7.380 -1.681 66 H PHE 9 H PHE 9 -3.791 3.771 1.638 67 HA PHE 9 HA PHE 9 -1.059 3.874 2.778 68 HB2 PHE 9 HB2 PHE 9 -3.037 5.238 3.761 69 HB3 PHE 9 HB3 PHE 9 -3.604 3.697 4.350 70 HD1 PHE 9 HD1 PHE 9 -0.605 5.930 4.395 71 HD2 PHE 9 HD2 PHE 9 -2.846 2.936 6.460 72 HE1 PHE 9 HE1 PHE 9 0.859 6.241 6.466 73 HE2 PHE 9 HE2 PHE 9 -1.369 3.266 8.513 74 HZ PHE 9 HZ PHE 9 0.429 4.901 8.447 75 H ILE 10 H ILE 10 -2.606 1.269 1.106 76 HA ILE 10 HA ILE 10 -2.439 -0.807 2.918 77 HB ILE 10 HB ILE 10 -1.944 -1.019 -0.002 78 HG12 ILE 10 HG12 ILE 10 -4.482 -1.833 1.337 79 HG13 ILE 10 HG13 ILE 10 -4.208 -0.155 1.037 80 HG21 ILE 10 HG21 ILE 10 -2.604 -3.303 1.971 81 HG22 ILE 10 HG22 ILE 10 -1.081 -3.128 1.074 82 HG23 ILE 10 HG23 ILE 10 -2.574 -3.473 0.199 83 HD11 ILE 10 HD11 ILE 10 -5.445 -1.039 -0.879 84 HD12 ILE 10 HD12 ILE 10 -4.239 -2.330 -1.146 85 HD13 ILE 10 HD13 ILE 10 -3.813 -0.621 -1.436 86 H ASN 11 H ASN 11 -0.764 -0.013 3.911 87 HA ASN 11 HA ASN 11 1.530 0.131 4.887 88 HB2 ASN 11 HB2 ASN 11 0.946 -2.249 4.742 89 HB3 ASN 11 HB3 ASN 11 1.881 -2.335 3.269 90 HD21 ASN 11 HD21 ASN 11 3.852 -2.240 6.894 91 HD22 ASN 11 HD22 ASN 11 2.055 -1.900 6.746 92 H ASN 12 H ASN 12 1.027 1.658 1.976 93 HA ASN 12 HA ASN 12 2.263 3.029 0.731 94 HB2 ASN 12 HB2 ASN 12 3.351 3.744 2.716 95 HB3 ASN 12 HB3 ASN 12 4.517 2.521 2.573 96 HD21 ASN 12 HD21 ASN 12 5.023 6.024 0.737 97 HD22 ASN 12 HD22 ASN 12 3.625 5.332 1.755 98 H LYS 13 H LYS 13 1.475 1.062 -0.539 99 HA LYS 13 HA LYS 13 1.729 -0.427 -2.232 100 HB2 LYS 13 HB2 LYS 13 4.375 0.925 -2.927 101 HB3 LYS 13 HB3 LYS 13 3.348 -0.004 -4.001 102 HG2 LYS 13 HG2 LYS 13 2.811 2.782 -2.850 103 HG3 LYS 13 HG3 LYS 13 3.117 2.351 -4.508 104 HD2 LYS 13 HD2 LYS 13 0.912 2.146 -4.930 105 HD3 LYS 13 HD3 LYS 13 0.760 0.822 -3.790 106 HE2 LYS 13 HE2 LYS 13 0.354 2.479 -1.907 107 HE3 LYS 13 HE3 LYS 13 0.501 3.817 -3.057 108 HZ1 LYS 13 HZ1 LYS 13 -1.374 2.891 -4.269 109 HZ2 LYS 13 HZ2 LYS 13 -1.787 3.178 -2.674 110 HZ3 LYS 13 HZ3 LYS 13 -1.517 1.643 -3.167 111 H HIS 14 H HIS 14 2.190 -1.638 0.000 112 HA HIS 14 HA HIS 14 3.081 -3.582 0.992 113 HB2 HIS 14 HB2 HIS 14 2.144 -4.548 -1.178 114 HB3 HIS 14 HB3 HIS 14 3.771 -4.525 -1.844 115 HD2 HIS 14 HD2 HIS 14 4.839 -6.925 -1.615 116 HE1 HIS 14 HE1 HIS 14 3.349 -8.060 2.101 117 HE2 HIS 14 HE2 HIS 14 4.867 -8.872 0.189 118 H LEU 15 H LEU 15 4.620 -1.884 1.787 119 HA LEU 15 HA LEU 15 6.733 -1.111 2.376 120 HB2 LEU 15 HB2 LEU 15 7.790 -3.904 1.617 121 HB3 LEU 15 HB3 LEU 15 8.570 -2.710 2.615 122 HG LEU 15 HG LEU 15 6.608 -2.983 4.353 123 HD11 LEU 15 HD11 LEU 15 4.962 -4.393 2.937 124 HD12 LEU 15 HD12 LEU 15 6.208 -5.605 2.618 125 HD13 LEU 15 HD13 LEU 15 5.559 -5.402 4.250 126 HD21 LEU 15 HD21 LEU 15 8.600 -5.345 3.724 127 HD22 LEU 15 HD22 LEU 15 8.987 -3.898 4.661 128 HD23 LEU 15 HD23 LEU 15 7.827 -5.077 5.294 129 H ASN 16 H ASN 16 5.954 -0.287 -0.201 130 HA ASN 16 HA ASN 16 6.727 0.625 -2.166 131 HB2 ASN 16 HB2 ASN 16 7.805 1.908 -0.459 132 HB3 ASN 16 HB3 ASN 16 9.242 1.001 -0.627 133 HD21 ASN 16 HD21 ASN 16 8.561 4.085 -3.043 134 HD22 ASN 16 HD22 ASN 16 7.563 3.330 -1.661 135 H GLU 17 H GLU 17 6.285 -1.586 -3.103 136 HA GLU 17 HA GLU 17 6.652 -3.589 -3.946 137 HB2 GLU 17 HB2 GLU 17 8.484 -1.868 -5.533 138 HB3 GLU 17 HB3 GLU 17 7.798 -3.419 -5.999 139 HG2 GLU 17 HG2 GLU 17 5.464 -2.554 -5.708 140 HG3 GLU 17 HG3 GLU 17 6.091 -1.009 -5.260 141 HE2 GLU 17 HE2 GLU 17 6.008 -2.192 -9.132 142 H HIS 18 H HIS 18 7.510 -4.518 -1.946 143 HA HIS 18 HA HIS 18 8.937 -5.766 -0.635 144 HB2 HIS 18 HB2 HIS 18 8.441 -7.135 -2.659 145 HB3 HIS 18 HB3 HIS 18 9.981 -6.679 -3.348 146 HD2 HIS 18 HD2 HIS 18 9.933 -9.503 -3.237 147 HE1 HIS 18 HE1 HIS 18 11.281 -9.725 0.700 148 HE2 HIS 18 HE2 HIS 18 10.987 -11.161 -1.417 149 H ALA 19 H ALA 19 9.951 -4.061 0.401 150 HA ALA 19 HA ALA 19 12.852 -4.020 0.238 151 HB1 ALA 19 HB1 ALA 19 11.486 -1.353 -0.562 152 HB2 ALA 19 HB2 ALA 19 12.519 -2.360 -1.605 153 HB3 ALA 19 HB3 ALA 19 13.215 -1.554 -0.186 154 H HIS 20 H HIS 20 12.646 -4.682 2.352 155 HA HIS 20 HA HIS 20 11.189 -3.135 4.366 156 HB2 HIS 20 HB2 HIS 20 11.473 -5.686 4.307 157 HB3 HIS 20 HB3 HIS 20 13.112 -5.461 4.892 158 HD2 HIS 20 HD2 HIS 20 11.757 -7.072 6.779 159 HE1 HIS 20 HE1 HIS 20 10.091 -3.865 8.851 160 HE2 HIS 20 HE2 HIS 20 10.562 -6.386 9.073 161 HXT HIS 20 HXT HIS 20 13.822 -0.989 5.497 Start of MODEL 6 1 H1 SER 1 H1 SER 1 -4.326 14.374 -1.256 2 H2 SER 1 H2 SER 1 -4.231 13.027 -0.789 3 H3 SER 1 H3 SER 1 -2.987 14.273 -0.764 4 HA SER 1 HA SER 1 -4.430 13.164 -3.127 5 HB2 SER 1 HB2 SER 1 -4.725 15.598 -2.558 6 HB3 SER 1 HB3 SER 1 -3.006 15.781 -2.957 7 HG SER 1 HG SER 1 -3.481 14.928 -5.020 8 H ASP 2 H ASP 2 -2.217 11.782 -1.997 9 HA ASP 2 HA ASP 2 -0.713 11.112 -4.369 10 HB2 ASP 2 HB2 ASP 2 0.627 13.278 -3.495 11 HB3 ASP 2 HB3 ASP 2 1.049 12.343 -2.094 12 HD2 ASP 2 HD2 ASP 2 3.500 10.476 -3.637 13 H THR 3 H THR 3 -2.144 9.295 -3.426 14 HA THR 3 HA THR 3 -1.659 7.990 -1.203 15 HB THR 3 HB THR 3 -2.302 6.402 -3.625 16 HG1 THR 3 HG1 THR 3 -4.368 7.305 -3.651 17 HG21 THR 3 HG21 THR 3 -4.211 5.692 -2.118 18 HG22 THR 3 HG22 THR 3 -3.670 6.891 -0.906 19 HG23 THR 3 HG23 THR 3 -2.633 5.485 -1.274 20 H ARG 4 H ARG 4 0.720 7.714 -3.758 21 HA ARG 4 HA ARG 4 1.932 5.258 -2.963 22 HB2 ARG 4 HB2 ARG 4 3.514 7.745 -3.963 23 HB3 ARG 4 HB3 ARG 4 4.054 6.094 -4.075 24 HG2 ARG 4 HG2 ARG 4 1.760 7.417 -5.634 25 HG3 ARG 4 HG3 ARG 4 3.329 7.013 -6.252 26 HD2 ARG 4 HD2 ARG 4 2.857 4.511 -6.046 27 HD3 ARG 4 HD3 ARG 4 1.351 4.799 -5.226 28 HE ARG 4 HE ARG 4 1.925 5.154 -8.123 29 HH11 ARG 4 HH11 ARG 4 0.264 5.354 -9.472 30 HH12 ARG 4 HH12 ARG 4 -1.428 5.682 -8.845 31 HH21 ARG 4 HH21 ARG 4 -1.812 5.873 -6.774 32 HH22 ARG 4 HH22 ARG 4 -0.457 5.712 -5.547 33 H TYR 5 H TYR 5 2.679 8.521 -1.885 34 HA TYR 5 HA TYR 5 4.524 7.652 0.249 35 HB2 TYR 5 HB2 TYR 5 4.910 9.815 -0.959 36 HB3 TYR 5 HB3 TYR 5 3.514 10.443 -0.115 37 HD1 TYR 5 HD1 TYR 5 6.925 8.931 0.439 38 HD2 TYR 5 HD2 TYR 5 3.812 11.385 2.114 39 HE1 TYR 5 HE1 TYR 5 8.409 9.561 2.294 40 HE2 TYR 5 HE2 TYR 5 5.306 12.006 3.962 41 HH TYR 5 HH TYR 5 7.318 11.769 4.871 42 H ASN 6 H ASN 6 1.057 8.194 0.134 43 HA ASN 6 HA ASN 6 0.552 8.816 2.943 44 HB2 ASN 6 HB2 ASN 6 -1.401 7.488 0.964 45 HB3 ASN 6 HB3 ASN 6 -1.850 8.066 2.512 46 HD21 ASN 6 HD21 ASN 6 -1.360 11.676 1.252 47 HD22 ASN 6 HD22 ASN 6 -0.287 10.660 2.340 48 H LYS 7 H LYS 7 1.505 5.751 1.621 49 HA LYS 7 HA LYS 7 1.362 3.420 2.544 50 HB2 LYS 7 HB2 LYS 7 -0.187 4.410 4.888 51 HB3 LYS 7 HB3 LYS 7 0.843 3.013 4.693 52 HG2 LYS 7 HG2 LYS 7 1.856 5.936 4.814 53 HG3 LYS 7 HG3 LYS 7 1.666 4.931 6.222 54 HD2 LYS 7 HD2 LYS 7 3.474 4.265 3.851 55 HD3 LYS 7 HD3 LYS 7 4.036 5.201 5.214 56 HE2 LYS 7 HE2 LYS 7 2.932 2.329 5.500 57 HE3 LYS 7 HE3 LYS 7 4.639 2.694 5.252 58 HZ1 LYS 7 HZ1 LYS 7 3.031 3.619 7.550 59 HZ2 LYS 7 HZ2 LYS 7 4.653 3.940 7.307 60 HZ3 LYS 7 HZ3 LYS 7 4.172 2.398 7.562 61 H ASP 8 H ASP 8 -0.093 2.706 0.640 62 HA ASP 8 HA ASP 8 -2.900 3.542 0.752 63 HB2 ASP 8 HB2 ASP 8 -1.751 3.184 -1.382 64 HB3 ASP 8 HB3 ASP 8 -1.592 1.476 -0.946 65 HD2 ASP 8 HD2 ASP 8 -5.282 2.931 -1.883 66 H PHE 9 H PHE 9 -1.941 2.478 2.981 67 HA PHE 9 HA PHE 9 -2.211 1.636 4.711 68 HB2 PHE 9 HB2 PHE 9 -4.543 1.961 4.300 69 HB3 PHE 9 HB3 PHE 9 -4.713 0.345 3.660 70 HD1 PHE 9 HD1 PHE 9 -3.822 2.219 6.782 71 HD2 PHE 9 HD2 PHE 9 -5.388 -1.411 5.165 72 HE1 PHE 9 HE1 PHE 9 -4.452 1.427 9.129 73 HE2 PHE 9 HE2 PHE 9 -6.008 -2.178 7.519 74 HZ PHE 9 HZ PHE 9 -5.519 -0.738 9.416 75 H ILE 10 H ILE 10 -0.693 -0.040 2.351 76 HA ILE 10 HA ILE 10 -0.403 -2.553 3.874 77 HB ILE 10 HB ILE 10 0.170 -2.117 1.015 78 HG12 ILE 10 HG12 ILE 10 -2.324 -3.434 1.867 79 HG13 ILE 10 HG13 ILE 10 -2.386 -1.738 1.802 80 HG21 ILE 10 HG21 ILE 10 0.021 -4.596 0.846 81 HG22 ILE 10 HG22 ILE 10 -0.450 -4.719 2.557 82 HG23 ILE 10 HG23 ILE 10 1.183 -4.194 2.128 83 HD11 ILE 10 HD11 ILE 10 -1.636 -1.538 -0.499 84 HD12 ILE 10 HD12 ILE 10 -1.609 -3.320 -0.674 85 HD13 ILE 10 HD13 ILE 10 -3.156 -2.453 -0.356 86 H ASN 11 H ASN 11 1.244 -0.788 5.111 87 HA ASN 11 HA ASN 11 3.405 0.133 5.470 88 HB2 ASN 11 HB2 ASN 11 3.567 -2.319 5.665 89 HB3 ASN 11 HB3 ASN 11 4.236 -2.341 4.056 90 HD21 ASN 11 HD21 ASN 11 6.595 -1.032 7.189 91 HD22 ASN 11 HD22 ASN 11 4.765 -1.132 7.325 92 H ASN 12 H ASN 12 2.151 1.436 2.717 93 HA ASN 12 HA ASN 12 3.007 3.051 1.438 94 HB2 ASN 12 HB2 ASN 12 5.063 3.196 2.924 95 HB3 ASN 12 HB3 ASN 12 5.764 2.150 1.814 96 HD21 ASN 12 HD21 ASN 12 5.368 6.089 1.008 97 HD22 ASN 12 HD22 ASN 12 4.868 5.011 2.448 98 H LYS 13 H LYS 13 1.599 1.185 0.368 99 HA LYS 13 HA LYS 13 1.163 0.089 -1.638 100 HB2 LYS 13 HB2 LYS 13 3.716 1.315 -2.773 101 HB3 LYS 13 HB3 LYS 13 2.437 0.562 -3.704 102 HG2 LYS 13 HG2 LYS 13 2.140 3.119 -2.025 103 HG3 LYS 13 HG3 LYS 13 2.467 3.088 -3.745 104 HD2 LYS 13 HD2 LYS 13 -0.050 1.931 -2.426 105 HD3 LYS 13 HD3 LYS 13 0.065 3.553 -3.096 106 HE2 LYS 13 HE2 LYS 13 0.586 2.487 -5.400 107 HE3 LYS 13 HE3 LYS 13 0.298 0.899 -4.675 108 HZ1 LYS 13 HZ1 LYS 13 -1.673 3.097 -4.799 109 HZ2 LYS 13 HZ2 LYS 13 -1.943 1.588 -4.133 110 HZ3 LYS 13 HZ3 LYS 13 -1.667 1.716 -5.739 111 H HIS 14 H HIS 14 1.684 -1.638 -0.089 112 HA HIS 14 HA HIS 14 2.373 -3.865 0.280 113 HB2 HIS 14 HB2 HIS 14 1.453 -4.024 -2.166 114 HB3 HIS 14 HB3 HIS 14 3.131 -4.177 -2.655 115 HD2 HIS 14 HD2 HIS 14 2.235 -6.739 -3.444 116 HE1 HIS 14 HE1 HIS 14 2.073 -8.352 0.389 117 HE2 HIS 14 HE2 HIS 14 1.989 -9.013 -2.096 118 H LEU 15 H LEU 15 4.037 -2.402 1.429 119 HA LEU 15 HA LEU 15 6.222 -1.995 2.166 120 HB2 LEU 15 HB2 LEU 15 6.821 -4.766 0.920 121 HB3 LEU 15 HB3 LEU 15 7.853 -3.918 2.019 122 HG LEU 15 HG LEU 15 5.949 -4.081 3.850 123 HD11 LEU 15 HD11 LEU 15 3.976 -4.863 2.413 124 HD12 LEU 15 HD12 LEU 15 4.912 -6.207 1.753 125 HD13 LEU 15 HD13 LEU 15 4.430 -6.210 3.452 126 HD21 LEU 15 HD21 LEU 15 6.744 -6.497 4.370 127 HD22 LEU 15 HD22 LEU 15 8.100 -5.481 3.847 128 HD23 LEU 15 HD23 LEU 15 7.390 -6.647 2.732 129 H ASN 16 H ASN 16 5.583 -0.772 -0.332 130 HA ASN 16 HA ASN 16 6.541 0.276 -2.202 131 HB2 ASN 16 HB2 ASN 16 7.537 1.351 -0.311 132 HB3 ASN 16 HB3 ASN 16 8.931 0.369 -0.428 133 HD21 ASN 16 HD21 ASN 16 8.663 3.661 -2.640 134 HD22 ASN 16 HD22 ASN 16 7.494 2.873 -1.421 135 H GLU 17 H GLU 17 6.077 -1.864 -3.353 136 HA GLU 17 HA GLU 17 6.412 -3.819 -4.286 137 HB2 GLU 17 HB2 GLU 17 8.566 -2.176 -5.515 138 HB3 GLU 17 HB3 GLU 17 7.814 -3.626 -6.169 139 HG2 GLU 17 HG2 GLU 17 5.549 -2.573 -6.113 140 HG3 GLU 17 HG3 GLU 17 6.236 -1.121 -5.476 141 HE2 GLU 17 HE2 GLU 17 6.565 -2.045 -9.405 142 H HIS 18 H HIS 18 7.494 -4.217 -1.744 143 HA HIS 18 HA HIS 18 9.796 -6.045 -2.159 144 HB2 HIS 18 HB2 HIS 18 10.118 -4.147 -0.630 145 HB3 HIS 18 HB3 HIS 18 9.007 -4.921 0.470 146 HD2 HIS 18 HD2 HIS 18 11.453 -4.613 1.845 147 HE1 HIS 18 HE1 HIS 18 12.694 -8.451 0.803 148 HE2 HIS 18 HE2 HIS 18 13.140 -6.579 2.512 149 H ALA 19 H ALA 19 7.916 -6.395 0.339 150 HA ALA 19 HA ALA 19 6.291 -8.037 1.200 151 HB1 ALA 19 HB1 ALA 19 6.055 -9.267 -1.604 152 HB2 ALA 19 HB2 ALA 19 5.030 -7.971 -0.946 153 HB3 ALA 19 HB3 ALA 19 5.026 -9.579 -0.189 154 H HIS 20 H HIS 20 8.243 -8.467 2.356 155 HA HIS 20 HA HIS 20 10.052 -10.594 1.596 156 HB2 HIS 20 HB2 HIS 20 10.453 -8.501 3.126 157 HB3 HIS 20 HB3 HIS 20 9.841 -9.493 4.431 158 HD2 HIS 20 HD2 HIS 20 12.502 -8.792 5.078 159 HE1 HIS 20 HE1 HIS 20 14.285 -11.747 2.749 160 HE2 HIS 20 HE2 HIS 20 14.810 -10.061 4.622 161 HXT HIS 20 HXT HIS 20 7.602 -12.452 4.328 Start of MODEL 7 1 H1 SER 1 H1 SER 1 -12.356 4.038 -5.143 2 H2 SER 1 H2 SER 1 -11.634 2.840 -5.433 3 H3 SER 1 H3 SER 1 -12.449 3.278 -3.938 4 HA SER 1 HA SER 1 -10.058 4.567 -5.184 5 HB2 SER 1 HB2 SER 1 -12.337 5.724 -5.505 6 HB3 SER 1 HB3 SER 1 -12.225 6.069 -3.774 7 HG SER 1 HG SER 1 -10.285 6.731 -5.732 8 H ASP 2 H ASP 2 -9.733 2.565 -3.221 9 HA ASP 2 HA ASP 2 -8.854 1.974 -1.327 10 HB2 ASP 2 HB2 ASP 2 -7.370 4.664 -1.942 11 HB3 ASP 2 HB3 ASP 2 -6.816 3.521 -0.785 12 HD2 ASP 2 HD2 ASP 2 -6.202 2.890 -4.681 13 H THR 3 H THR 3 -11.114 2.847 -0.653 14 HA THR 3 HA THR 3 -12.628 4.066 0.711 15 HB THR 3 HB THR 3 -12.094 1.873 1.620 16 HG1 THR 3 HG1 THR 3 -12.997 2.293 3.620 17 HG21 THR 3 HG21 THR 3 -10.793 1.617 3.700 18 HG22 THR 3 HG22 THR 3 -9.746 2.167 2.379 19 HG23 THR 3 HG23 THR 3 -10.268 3.338 3.608 20 H ARG 4 H ARG 4 -10.110 5.808 0.280 21 HA ARG 4 HA ARG 4 -9.295 7.836 0.865 22 HB2 ARG 4 HB2 ARG 4 -12.139 8.416 1.997 23 HB3 ARG 4 HB3 ARG 4 -10.989 9.644 1.557 24 HG2 ARG 4 HG2 ARG 4 -12.419 7.732 -0.387 25 HG3 ARG 4 HG3 ARG 4 -12.843 9.381 -0.049 26 HD2 ARG 4 HD2 ARG 4 -10.504 10.153 -0.980 27 HD3 ARG 4 HD3 ARG 4 -10.175 8.490 -1.442 28 HE ARG 4 HE ARG 4 -12.730 9.097 -2.538 29 HH11 ARG 4 HH11 ARG 4 -9.404 10.266 -2.942 30 HH12 ARG 4 HH12 ARG 4 -9.744 10.775 -4.672 31 HH21 ARG 4 HH21 ARG 4 -13.028 9.740 -4.567 32 HH22 ARG 4 HH22 ARG 4 -11.659 10.496 -5.528 33 H TYR 5 H TYR 5 -8.928 5.820 2.864 34 HA TYR 5 HA TYR 5 -7.725 7.445 4.900 35 HB2 TYR 5 HB2 TYR 5 -10.244 7.436 5.656 36 HB3 TYR 5 HB3 TYR 5 -9.953 5.769 6.029 37 HD1 TYR 5 HD1 TYR 5 -8.573 9.230 6.729 38 HD2 TYR 5 HD2 TYR 5 -9.211 5.271 8.291 39 HE1 TYR 5 HE1 TYR 5 -7.768 9.960 8.934 40 HE2 TYR 5 HE2 TYR 5 -8.396 6.011 10.485 41 HH TYR 5 HH TYR 5 -7.606 7.702 11.688 42 H ASN 6 H ASN 6 -7.977 4.207 3.535 43 HA ASN 6 HA ASN 6 -5.689 3.535 5.201 44 HB2 ASN 6 HB2 ASN 6 -7.805 1.381 5.513 45 HB3 ASN 6 HB3 ASN 6 -6.212 1.463 6.231 46 HD21 ASN 6 HD21 ASN 6 -7.258 3.499 9.023 47 HD22 ASN 6 HD22 ASN 6 -5.840 3.015 7.960 48 H LYS 7 H LYS 7 -7.575 2.454 2.401 49 HA LYS 7 HA LYS 7 -5.580 0.296 2.025 50 HB2 LYS 7 HB2 LYS 7 -7.161 1.175 -0.404 51 HB3 LYS 7 HB3 LYS 7 -6.409 -0.345 -0.093 52 HG2 LYS 7 HG2 LYS 7 -9.048 0.708 0.976 53 HG3 LYS 7 HG3 LYS 7 -8.777 -0.680 -0.031 54 HD2 LYS 7 HD2 LYS 7 -8.062 -0.477 2.965 55 HD3 LYS 7 HD3 LYS 7 -9.483 -1.247 2.283 56 HE2 LYS 7 HE2 LYS 7 -7.975 -2.922 1.060 57 HE3 LYS 7 HE3 LYS 7 -6.574 -2.177 1.846 58 HZ1 LYS 7 HZ1 LYS 7 -7.345 -4.082 3.053 59 HZ2 LYS 7 HZ2 LYS 7 -7.559 -2.717 3.993 60 HZ3 LYS 7 HZ3 LYS 7 -8.857 -3.407 3.277 61 H ASP 8 H ASP 8 -5.530 3.689 0.981 62 HA ASP 8 HA ASP 8 -3.043 3.267 -0.667 63 HB2 ASP 8 HB2 ASP 8 -4.537 5.338 -0.836 64 HB3 ASP 8 HB3 ASP 8 -3.905 5.783 0.752 65 HD2 ASP 8 HD2 ASP 8 -1.977 6.530 0.919 66 H PHE 9 H PHE 9 -3.746 3.458 2.754 67 HA PHE 9 HA PHE 9 -1.002 3.410 3.685 68 HB2 PHE 9 HB2 PHE 9 -3.580 3.249 5.161 69 HB3 PHE 9 HB3 PHE 9 -2.032 3.300 5.900 70 HD1 PHE 9 HD1 PHE 9 -4.515 5.305 4.072 71 HD2 PHE 9 HD2 PHE 9 -0.684 5.352 5.959 72 HE1 PHE 9 HE1 PHE 9 -4.554 7.855 4.109 73 HE2 PHE 9 HE2 PHE 9 -0.742 7.906 5.977 74 HZ PHE 9 HZ PHE 9 -2.669 9.066 5.054 75 H ILE 10 H ILE 10 -2.433 0.710 2.027 76 HA ILE 10 HA ILE 10 -1.986 -1.341 3.886 77 HB ILE 10 HB ILE 10 -1.641 -1.608 0.946 78 HG12 ILE 10 HG12 ILE 10 -4.100 -2.467 2.388 79 HG13 ILE 10 HG13 ILE 10 -3.940 -0.794 1.954 80 HG21 ILE 10 HG21 ILE 10 -2.130 -4.080 1.291 81 HG22 ILE 10 HG22 ILE 10 -2.137 -3.817 3.050 82 HG23 ILE 10 HG23 ILE 10 -0.644 -3.608 2.112 83 HD11 ILE 10 HD11 ILE 10 -5.135 -2.052 0.135 84 HD12 ILE 10 HD12 ILE 10 -3.622 -1.318 -0.449 85 HD13 ILE 10 HD13 ILE 10 -3.694 -3.066 -0.115 86 H ASN 11 H ASN 11 -0.310 -0.354 4.699 87 HA ASN 11 HA ASN 11 2.040 -0.024 5.489 88 HB2 ASN 11 HB2 ASN 11 1.624 -2.438 5.451 89 HB3 ASN 11 HB3 ASN 11 2.446 -2.505 3.910 90 HD21 ASN 11 HD21 ASN 11 4.678 -2.155 7.366 91 HD22 ASN 11 HD22 ASN 11 2.852 -1.958 7.350 92 H ASN 12 H ASN 12 1.206 1.400 2.615 93 HA ASN 12 HA ASN 12 2.235 2.825 1.254 94 HB2 ASN 12 HB2 ASN 12 3.458 3.630 3.121 95 HB3 ASN 12 HB3 ASN 12 4.678 2.476 2.875 96 HD21 ASN 12 HD21 ASN 12 4.794 5.978 0.975 97 HD22 ASN 12 HD22 ASN 12 3.543 5.218 2.126 98 H LYS 13 H LYS 13 1.464 0.807 0.104 99 HA LYS 13 HA LYS 13 1.635 -0.618 -1.705 100 HB2 LYS 13 HB2 LYS 13 4.117 0.993 -2.469 101 HB3 LYS 13 HB3 LYS 13 3.298 -0.133 -3.527 102 HG2 LYS 13 HG2 LYS 13 2.108 2.477 -2.430 103 HG3 LYS 13 HG3 LYS 13 2.753 2.235 -4.036 104 HD2 LYS 13 HD2 LYS 13 0.246 0.866 -2.884 105 HD3 LYS 13 HD3 LYS 13 0.245 2.240 -3.960 106 HE2 LYS 13 HE2 LYS 13 1.278 -0.580 -4.719 107 HE3 LYS 13 HE3 LYS 13 -0.316 0.059 -5.092 108 HZ1 LYS 13 HZ1 LYS 13 2.220 1.204 -6.078 109 HZ2 LYS 13 HZ2 LYS 13 0.690 1.776 -6.433 110 HZ3 LYS 13 HZ3 LYS 13 1.129 0.291 -6.958 111 H HIS 14 H HIS 14 2.300 -1.851 0.476 112 HA HIS 14 HA HIS 14 3.378 -3.732 1.396 113 HB2 HIS 14 HB2 HIS 14 3.682 -4.571 -1.543 114 HB3 HIS 14 HB3 HIS 14 4.008 -5.615 -0.178 115 HD2 HIS 14 HD2 HIS 14 1.082 -4.177 -2.215 116 HE1 HIS 14 HE1 HIS 14 -0.638 -6.648 0.657 117 HE2 HIS 14 HE2 HIS 14 -1.194 -5.328 -1.480 118 H LEU 15 H LEU 15 4.884 -1.995 2.067 119 HA LEU 15 HA LEU 15 6.999 -1.140 2.505 120 HB2 LEU 15 HB2 LEU 15 8.077 -3.896 1.639 121 HB3 LEU 15 HB3 LEU 15 8.928 -2.677 2.546 122 HG LEU 15 HG LEU 15 7.211 -2.974 4.497 123 HD11 LEU 15 HD11 LEU 15 5.380 -4.353 3.300 124 HD12 LEU 15 HD12 LEU 15 6.559 -5.577 2.817 125 HD13 LEU 15 HD13 LEU 15 6.129 -5.376 4.519 126 HD21 LEU 15 HD21 LEU 15 9.068 -5.362 3.608 127 HD22 LEU 15 HD22 LEU 15 8.513 -5.083 5.266 128 HD23 LEU 15 HD23 LEU 15 9.600 -3.924 4.487 129 H ASN 16 H ASN 16 5.980 -0.328 0.014 130 HA ASN 16 HA ASN 16 6.549 0.644 -1.991 131 HB2 ASN 16 HB2 ASN 16 7.662 1.977 -0.331 132 HB3 ASN 16 HB3 ASN 16 9.137 1.172 -0.629 133 HD21 ASN 16 HD21 ASN 16 8.056 4.242 -2.918 134 HD22 ASN 16 HD22 ASN 16 7.223 3.392 -1.482 135 H GLU 17 H GLU 17 6.201 -1.602 -2.925 136 HA GLU 17 HA GLU 17 6.674 -3.537 -3.869 137 HB2 GLU 17 HB2 GLU 17 8.280 -1.655 -5.511 138 HB3 GLU 17 HB3 GLU 17 7.672 -3.242 -5.967 139 HG2 GLU 17 HG2 GLU 17 5.307 -2.546 -5.518 140 HG3 GLU 17 HG3 GLU 17 5.857 -0.970 -5.077 141 HE2 GLU 17 HE2 GLU 17 5.613 -2.088 -8.961 142 H HIS 18 H HIS 18 7.713 -4.424 -1.922 143 HA HIS 18 HA HIS 18 9.304 -5.586 -0.724 144 HB2 HIS 18 HB2 HIS 18 8.774 -6.960 -2.736 145 HB3 HIS 18 HB3 HIS 18 10.235 -6.389 -3.511 146 HD2 HIS 18 HD2 HIS 18 10.388 -9.210 -3.443 147 HE1 HIS 18 HE1 HIS 18 11.997 -9.384 0.397 148 HE2 HIS 18 HE2 HIS 18 11.670 -10.813 -1.721 149 H ALA 19 H ALA 19 10.260 -3.826 0.273 150 HA ALA 19 HA ALA 19 13.135 -3.579 -0.063 151 HB1 ALA 19 HB1 ALA 19 13.301 -1.090 -0.480 152 HB2 ALA 19 HB2 ALA 19 12.580 -1.932 -1.864 153 HB3 ALA 19 HB3 ALA 19 11.542 -1.008 -0.752 154 H HIS 20 H HIS 20 13.113 -4.260 2.051 155 HA HIS 20 HA HIS 20 11.652 -2.860 4.159 156 HB2 HIS 20 HB2 HIS 20 12.145 -5.366 4.075 157 HB3 HIS 20 HB3 HIS 20 13.785 -5.010 4.574 158 HD2 HIS 20 HD2 HIS 20 12.664 -6.725 6.522 159 HE1 HIS 20 HE1 HIS 20 10.858 -3.661 8.690 160 HE2 HIS 20 HE2 HIS 20 11.539 -6.137 8.878 161 HXT HIS 20 HXT HIS 20 15.559 -1.704 4.722 Start of MODEL 8 1 H1 SER 1 H1 SER 1 -12.809 -2.741 1.317 2 H2 SER 1 H2 SER 1 -14.206 -2.955 1.105 3 H3 SER 1 H3 SER 1 -13.207 -3.560 2.417 4 HA SER 1 HA SER 1 -13.912 -0.724 1.771 5 HB2 SER 1 HB2 SER 1 -14.985 -1.784 3.816 6 HB3 SER 1 HB3 SER 1 -13.352 -1.811 4.499 7 HG SER 1 HG SER 1 -14.712 0.473 3.514 8 H ASP 2 H ASP 2 -11.670 -1.952 0.574 9 HA ASP 2 HA ASP 2 -9.556 -0.128 1.525 10 HB2 ASP 2 HB2 ASP 2 -9.342 -3.202 1.077 11 HB3 ASP 2 HB3 ASP 2 -7.969 -2.248 0.797 12 HD2 ASP 2 HD2 ASP 2 -7.540 -0.666 2.549 13 H THR 3 H THR 3 -11.132 -0.571 -1.033 14 HA THR 3 HA THR 3 -10.251 -1.393 -3.448 15 HB THR 3 HB THR 3 -12.426 -0.552 -2.684 16 HG1 THR 3 HG1 THR 3 -11.360 0.989 -4.775 17 HG21 THR 3 HG21 THR 3 -11.273 2.326 -2.689 18 HG22 THR 3 HG22 THR 3 -11.710 1.421 -1.240 19 HG23 THR 3 HG23 THR 3 -12.965 1.846 -2.424 20 H ARG 4 H ARG 4 -10.263 1.591 -4.056 21 HA ARG 4 HA ARG 4 -7.423 1.862 -4.965 22 HB2 ARG 4 HB2 ARG 4 -9.962 3.531 -5.678 23 HB3 ARG 4 HB3 ARG 4 -8.363 3.899 -6.259 24 HG2 ARG 4 HG2 ARG 4 -9.199 2.798 -8.043 25 HG3 ARG 4 HG3 ARG 4 -8.244 1.538 -7.288 26 HD2 ARG 4 HD2 ARG 4 -10.362 0.437 -6.366 27 HD3 ARG 4 HD3 ARG 4 -11.355 1.777 -6.915 28 HE ARG 4 HE ARG 4 -9.911 0.752 -9.189 29 HH11 ARG 4 HH11 ARG 4 -10.842 -0.558 -10.620 30 HH12 ARG 4 HH12 ARG 4 -12.343 -1.518 -10.184 31 HH21 ARG 4 HH21 ARG 4 -13.215 -1.375 -8.261 32 HH22 ARG 4 HH22 ARG 4 -12.489 -0.283 -6.978 33 H TYR 5 H TYR 5 -9.816 3.537 -3.025 34 HA TYR 5 HA TYR 5 -8.267 5.904 -2.375 35 HB2 TYR 5 HB2 TYR 5 -10.731 5.942 -2.134 36 HB3 TYR 5 HB3 TYR 5 -10.568 4.862 -0.767 37 HD1 TYR 5 HD1 TYR 5 -9.727 8.311 -2.000 38 HD2 TYR 5 HD2 TYR 5 -10.066 5.761 1.452 39 HE1 TYR 5 HE1 TYR 5 -9.501 10.263 -0.525 40 HE2 TYR 5 HE2 TYR 5 -9.839 7.721 2.913 41 HH TYR 5 HH TYR 5 -9.427 10.999 1.569 42 H ASN 6 H ASN 6 -8.526 2.772 -0.633 43 HA ASN 6 HA ASN 6 -6.739 3.848 1.451 44 HB2 ASN 6 HB2 ASN 6 -7.724 1.014 1.625 45 HB3 ASN 6 HB3 ASN 6 -6.863 1.927 2.821 46 HD21 ASN 6 HD21 ASN 6 -9.762 3.692 4.032 47 HD22 ASN 6 HD22 ASN 6 -7.930 3.601 3.982 48 H LYS 7 H LYS 7 -6.200 1.781 -1.379 49 HA LYS 7 HA LYS 7 -3.729 0.569 -0.570 50 HB2 LYS 7 HB2 LYS 7 -3.127 0.039 -2.742 51 HB3 LYS 7 HB3 LYS 7 -4.748 -0.422 -2.299 52 HG2 LYS 7 HG2 LYS 7 -4.645 0.426 -4.616 53 HG3 LYS 7 HG3 LYS 7 -5.759 1.335 -3.593 54 HD2 LYS 7 HD2 LYS 7 -4.520 2.876 -4.920 55 HD3 LYS 7 HD3 LYS 7 -4.119 3.103 -3.222 56 HE2 LYS 7 HE2 LYS 7 -1.936 2.129 -3.422 57 HE3 LYS 7 HE3 LYS 7 -2.312 1.321 -4.920 58 HZ1 LYS 7 HZ1 LYS 7 -2.389 3.526 -6.000 59 HZ2 LYS 7 HZ2 LYS 7 -0.914 3.292 -5.248 60 HZ3 LYS 7 HZ3 LYS 7 -2.021 4.270 -4.549 61 H ASP 8 H ASP 8 -3.869 3.927 -1.236 62 HA ASP 8 HA ASP 8 -0.955 4.283 -1.288 63 HB2 ASP 8 HB2 ASP 8 -2.570 6.047 -2.001 64 HB3 ASP 8 HB3 ASP 8 -2.988 6.257 -0.299 65 HD2 ASP 8 HD2 ASP 8 0.485 7.671 -1.839 66 H PHE 9 H PHE 9 -3.319 4.294 1.336 67 HA PHE 9 HA PHE 9 -1.445 4.338 3.542 68 HB2 PHE 9 HB2 PHE 9 -3.868 5.232 3.552 69 HB3 PHE 9 HB3 PHE 9 -4.327 3.567 3.788 70 HD1 PHE 9 HD1 PHE 9 -2.340 6.351 5.260 71 HD2 PHE 9 HD2 PHE 9 -4.258 2.604 5.988 72 HE1 PHE 9 HE1 PHE 9 -2.019 6.658 7.775 73 HE2 PHE 9 HE2 PHE 9 -3.925 2.937 8.497 74 HZ PHE 9 HZ PHE 9 -2.819 4.945 9.302 75 H ILE 10 H ILE 10 -3.012 1.450 1.933 76 HA ILE 10 HA ILE 10 -2.189 -0.468 3.737 77 HB ILE 10 HB ILE 10 -2.678 -0.792 0.844 78 HG12 ILE 10 HG12 ILE 10 -4.523 -1.499 3.107 79 HG13 ILE 10 HG13 ILE 10 -4.538 0.122 2.447 80 HG21 ILE 10 HG21 ILE 10 -2.515 -3.014 2.973 81 HG22 ILE 10 HG22 ILE 10 -3.100 -3.242 1.306 82 HG23 ILE 10 HG23 ILE 10 -1.410 -2.819 1.593 83 HD11 ILE 10 HD11 ILE 10 -6.235 -0.824 1.221 84 HD12 ILE 10 HD12 ILE 10 -5.434 -2.426 1.080 85 HD13 ILE 10 HD13 ILE 10 -4.897 -1.051 0.090 86 H ASN 11 H ASN 11 -0.581 0.112 4.316 87 HA ASN 11 HA ASN 11 1.768 0.086 5.147 88 HB2 ASN 11 HB2 ASN 11 1.053 -2.252 4.825 89 HB3 ASN 11 HB3 ASN 11 1.935 -2.240 3.318 90 HD21 ASN 11 HD21 ASN 11 3.994 -2.527 6.887 91 HD22 ASN 11 HD22 ASN 11 2.203 -2.128 6.813 92 H ASN 12 H ASN 12 1.214 1.912 2.509 93 HA ASN 12 HA ASN 12 2.446 3.256 1.189 94 HB2 ASN 12 HB2 ASN 12 3.678 3.787 3.156 95 HB3 ASN 12 HB3 ASN 12 4.760 2.508 2.877 96 HD21 ASN 12 HD21 ASN 12 5.393 6.079 1.227 97 HD22 ASN 12 HD22 ASN 12 4.004 5.410 2.274 98 H LYS 13 H LYS 13 1.486 1.317 -0.106 99 HA LYS 13 HA LYS 13 1.662 -0.080 -1.957 100 HB2 LYS 13 HB2 LYS 13 4.339 1.340 -2.424 101 HB3 LYS 13 HB3 LYS 13 3.600 0.267 -3.584 102 HG2 LYS 13 HG2 LYS 13 2.356 2.894 -2.581 103 HG3 LYS 13 HG3 LYS 13 3.239 2.702 -4.079 104 HD2 LYS 13 HD2 LYS 13 0.605 1.236 -3.402 105 HD3 LYS 13 HD3 LYS 13 0.731 2.732 -4.306 106 HE2 LYS 13 HE2 LYS 13 2.151 1.554 -6.085 107 HE3 LYS 13 HE3 LYS 13 1.982 0.035 -5.197 108 HZ1 LYS 13 HZ1 LYS 13 -0.399 0.175 -5.518 109 HZ2 LYS 13 HZ2 LYS 13 0.403 0.222 -6.984 110 HZ3 LYS 13 HZ3 LYS 13 -0.236 1.599 -6.378 111 H HIS 14 H HIS 14 2.082 -1.406 0.318 112 HA HIS 14 HA HIS 14 2.918 -3.417 1.222 113 HB2 HIS 14 HB2 HIS 14 1.855 -4.244 -0.976 114 HB3 HIS 14 HB3 HIS 14 3.474 -4.330 -1.653 115 HD2 HIS 14 HD2 HIS 14 1.953 -5.379 1.857 116 HE1 HIS 14 HE1 HIS 14 4.203 -8.605 0.502 117 HE2 HIS 14 HE2 HIS 14 2.762 -7.827 2.486 118 H LEU 15 H LEU 15 4.605 -1.819 1.983 119 HA LEU 15 HA LEU 15 6.784 -1.213 2.502 120 HB2 LEU 15 HB2 LEU 15 7.654 -4.006 1.541 121 HB3 LEU 15 HB3 LEU 15 8.541 -2.903 2.556 122 HG LEU 15 HG LEU 15 6.654 -3.191 4.378 123 HD11 LEU 15 HD11 LEU 15 4.883 -4.460 2.974 124 HD12 LEU 15 HD12 LEU 15 6.061 -5.697 2.530 125 HD13 LEU 15 HD13 LEU 15 5.501 -5.558 4.201 126 HD21 LEU 15 HD21 LEU 15 9.012 -4.221 4.498 127 HD22 LEU 15 HD22 LEU 15 8.496 -5.599 3.516 128 HD23 LEU 15 HD23 LEU 15 7.829 -5.373 5.141 129 H ASN 16 H ASN 16 5.898 -0.216 0.025 130 HA ASN 16 HA ASN 16 6.601 0.747 -1.951 131 HB2 ASN 16 HB2 ASN 16 7.818 1.908 -0.201 132 HB3 ASN 16 HB3 ASN 16 9.203 0.970 -0.537 133 HD21 ASN 16 HD21 ASN 16 8.446 4.236 -2.673 134 HD22 ASN 16 HD22 ASN 16 7.511 3.397 -1.296 135 H GLU 17 H GLU 17 6.086 -1.478 -2.900 136 HA GLU 17 HA GLU 17 6.407 -3.485 -3.767 137 HB2 GLU 17 HB2 GLU 17 8.087 -1.710 -5.464 138 HB3 GLU 17 HB3 GLU 17 7.398 -3.268 -5.904 139 HG2 GLU 17 HG2 GLU 17 5.075 -2.452 -5.430 140 HG3 GLU 17 HG3 GLU 17 5.706 -0.903 -4.995 141 HE2 GLU 17 HE2 GLU 17 5.363 -2.008 -8.875 142 H HIS 18 H HIS 18 7.397 -4.532 -1.915 143 HA HIS 18 HA HIS 18 8.844 -5.835 -0.778 144 HB2 HIS 18 HB2 HIS 18 8.583 -6.976 -2.938 145 HB3 HIS 18 HB3 HIS 18 10.090 -6.300 -3.508 146 HD2 HIS 18 HD2 HIS 18 10.316 -9.110 -3.724 147 HE1 HIS 18 HE1 HIS 18 11.606 -9.655 0.201 148 HE2 HIS 18 HE2 HIS 18 11.501 -10.858 -2.074 149 H ALA 19 H ALA 19 9.825 -4.687 0.651 150 HA ALA 19 HA ALA 19 11.609 -3.943 1.939 151 HB1 ALA 19 HB1 ALA 19 13.963 -3.945 1.294 152 HB2 ALA 19 HB2 ALA 19 13.561 -4.219 -0.415 153 HB3 ALA 19 HB3 ALA 19 13.192 -5.467 0.802 154 H HIS 20 H HIS 20 11.054 -1.962 2.485 155 HA HIS 20 HA HIS 20 11.024 0.324 0.675 156 HB2 HIS 20 HB2 HIS 20 9.413 -0.120 2.601 157 HB3 HIS 20 HB3 HIS 20 10.674 0.357 3.723 158 HD2 HIS 20 HD2 HIS 20 8.435 2.032 4.172 159 HE1 HIS 20 HE1 HIS 20 9.476 4.786 1.228 160 HE2 HIS 20 HE2 HIS 20 7.957 4.509 3.287 161 HXT HIS 20 HXT HIS 20 14.308 1.653 1.227 Start of MODEL 9 1 H1 SER 1 H1 SER 1 -4.763 -4.235 -2.079 2 H2 SER 1 H2 SER 1 -3.536 -3.850 -2.700 3 H3 SER 1 H3 SER 1 -3.974 -5.427 -2.059 4 HA SER 1 HA SER 1 -5.077 -4.043 -4.461 5 HB2 SER 1 HB2 SER 1 -3.882 -6.239 -4.758 6 HB3 SER 1 HB3 SER 1 -5.222 -6.961 -3.844 7 HG SER 1 HG SER 1 -5.434 -5.433 -6.223 8 H ASP 2 H ASP 2 -5.998 -3.392 -1.836 9 HA ASP 2 HA ASP 2 -8.862 -3.314 -2.320 10 HB2 ASP 2 HB2 ASP 2 -8.552 -5.737 -1.200 11 HB3 ASP 2 HB3 ASP 2 -8.047 -4.898 0.238 12 HD2 ASP 2 HD2 ASP 2 -9.788 -6.433 0.604 13 H THR 3 H THR 3 -7.750 -1.236 -2.369 14 HA THR 3 HA THR 3 -6.662 0.172 -0.223 15 HB THR 3 HB THR 3 -6.820 0.998 -2.600 16 HG1 THR 3 HG1 THR 3 -6.782 3.137 -1.922 17 HG21 THR 3 HG21 THR 3 -9.375 0.964 -2.812 18 HG22 THR 3 HG22 THR 3 -9.420 2.344 -1.682 19 HG23 THR 3 HG23 THR 3 -8.598 2.528 -3.253 20 H ARG 4 H ARG 4 -10.178 -0.041 -0.677 21 HA ARG 4 HA ARG 4 -10.657 1.723 1.501 22 HB2 ARG 4 HB2 ARG 4 -12.722 -0.435 0.561 23 HB3 ARG 4 HB3 ARG 4 -13.135 1.033 1.406 24 HG2 ARG 4 HG2 ARG 4 -12.152 0.762 -1.494 25 HG3 ARG 4 HG3 ARG 4 -13.773 1.095 -0.968 26 HD2 ARG 4 HD2 ARG 4 -13.011 3.384 0.010 27 HD3 ARG 4 HD3 ARG 4 -11.363 3.048 -0.492 28 HE ARG 4 HE ARG 4 -13.146 2.747 -2.769 29 HH11 ARG 4 HH11 ARG 4 -11.760 6.482 -2.132 30 HH12 ARG 4 HH12 ARG 4 -11.666 5.269 -0.759 31 HH21 ARG 4 HH21 ARG 4 -13.208 4.243 -4.311 32 HH22 ARG 4 HH22 ARG 4 -12.575 5.938 -4.006 33 H TYR 5 H TYR 5 -10.544 -1.792 1.518 34 HA TYR 5 HA TYR 5 -11.295 -2.021 4.356 35 HB2 TYR 5 HB2 TYR 5 -11.547 -3.975 2.793 36 HB3 TYR 5 HB3 TYR 5 -9.803 -4.117 2.840 37 HD1 TYR 5 HD1 TYR 5 -9.023 -5.806 4.373 38 HD2 TYR 5 HD2 TYR 5 -12.732 -3.818 5.262 39 HE1 TYR 5 HE1 TYR 5 -9.311 -7.222 6.351 40 HE2 TYR 5 HE2 TYR 5 -13.017 -5.251 7.234 41 HH TYR 5 HH TYR 5 -12.167 -6.893 8.464 42 H ASN 6 H ASN 6 -8.497 -1.038 2.783 43 HA ASN 6 HA ASN 6 -6.911 0.385 3.567 44 HB2 ASN 6 HB2 ASN 6 -6.832 -0.957 6.350 45 HB3 ASN 6 HB3 ASN 6 -5.824 0.376 5.859 46 HD21 ASN 6 HD21 ASN 6 -8.434 2.867 6.175 47 HD22 ASN 6 HD22 ASN 6 -6.873 2.447 5.308 48 H LYS 7 H LYS 7 -6.692 -2.277 2.277 49 HA LYS 7 HA LYS 7 -3.931 -3.006 2.764 50 HB2 LYS 7 HB2 LYS 7 -5.807 -3.682 0.417 51 HB3 LYS 7 HB3 LYS 7 -4.173 -4.266 0.502 52 HG2 LYS 7 HG2 LYS 7 -5.754 -5.965 1.198 53 HG3 LYS 7 HG3 LYS 7 -4.582 -5.634 2.453 54 HD2 LYS 7 HD2 LYS 7 -7.257 -4.206 2.645 55 HD3 LYS 7 HD3 LYS 7 -7.267 -5.937 2.865 56 HE2 LYS 7 HE2 LYS 7 -5.425 -4.089 4.528 57 HE3 LYS 7 HE3 LYS 7 -7.068 -4.492 5.006 58 HZ1 LYS 7 HZ1 LYS 7 -4.909 -6.457 4.571 59 HZ2 LYS 7 HZ2 LYS 7 -5.509 -5.948 6.046 60 HZ3 LYS 7 HZ3 LYS 7 -6.469 -6.818 5.049 61 H ASP 8 H ASP 8 -5.195 -0.293 0.821 62 HA ASP 8 HA ASP 8 -2.626 -0.141 -0.807 63 HB2 ASP 8 HB2 ASP 8 -4.756 1.045 -1.468 64 HB3 ASP 8 HB3 ASP 8 -4.441 2.148 -0.121 65 HD2 ASP 8 HD2 ASP 8 -2.628 2.497 -3.675 66 H PHE 9 H PHE 9 -3.501 0.589 2.417 67 HA PHE 9 HA PHE 9 -0.982 1.927 3.107 68 HB2 PHE 9 HB2 PHE 9 -3.353 2.497 4.059 69 HB3 PHE 9 HB3 PHE 9 -3.080 1.104 5.075 70 HD1 PHE 9 HD1 PHE 9 -1.922 1.412 7.136 71 HD2 PHE 9 HD2 PHE 9 -1.544 4.363 4.069 72 HE1 PHE 9 HE1 PHE 9 -0.670 2.944 8.744 73 HE2 PHE 9 HE2 PHE 9 -0.293 5.876 5.701 74 HZ PHE 9 HZ PHE 9 0.101 5.117 7.975 75 H ILE 10 H ILE 10 -1.242 -1.466 2.384 76 HA ILE 10 HA ILE 10 -0.027 -2.614 4.593 77 HB ILE 10 HB ILE 10 0.373 -3.430 1.758 78 HG12 ILE 10 HG12 ILE 10 -1.424 -4.833 3.680 79 HG13 ILE 10 HG13 ILE 10 -2.013 -3.422 2.858 80 HG21 ILE 10 HG21 ILE 10 1.032 -5.719 2.639 81 HG22 ILE 10 HG22 ILE 10 2.184 -4.493 3.161 82 HG23 ILE 10 HG23 ILE 10 0.960 -5.085 4.301 83 HD11 ILE 10 HD11 ILE 10 -1.536 -4.399 0.625 84 HD12 ILE 10 HD12 ILE 10 -2.601 -5.474 1.562 85 HD13 ILE 10 HD13 ILE 10 -0.881 -5.874 1.379 86 H ASN 11 H ASN 11 1.144 -0.987 5.060 87 HA ASN 11 HA ASN 11 3.187 0.368 5.575 88 HB2 ASN 11 HB2 ASN 11 3.778 -1.961 5.970 89 HB3 ASN 11 HB3 ASN 11 4.507 -2.008 4.382 90 HD21 ASN 11 HD21 ASN 11 6.535 -0.160 7.469 91 HD22 ASN 11 HD22 ASN 11 4.775 -0.665 7.614 92 H ASN 12 H ASN 12 1.785 0.839 2.642 93 HA ASN 12 HA ASN 12 2.025 2.588 1.290 94 HB2 ASN 12 HB2 ASN 12 3.441 3.826 2.741 95 HB3 ASN 12 HB3 ASN 12 4.794 2.962 2.196 96 HD21 ASN 12 HD21 ASN 12 3.560 6.212 0.247 97 HD22 ASN 12 HD22 ASN 12 2.872 5.294 1.714 98 H LYS 13 H LYS 13 1.464 0.551 0.306 99 HA LYS 13 HA LYS 13 1.377 -0.751 -1.564 100 HB2 LYS 13 HB2 LYS 13 3.623 0.935 -2.744 101 HB3 LYS 13 HB3 LYS 13 2.622 -0.198 -3.634 102 HG2 LYS 13 HG2 LYS 13 1.657 2.378 -2.261 103 HG3 LYS 13 HG3 LYS 13 1.944 2.175 -3.974 104 HD2 LYS 13 HD2 LYS 13 -0.254 0.796 -2.316 105 HD3 LYS 13 HD3 LYS 13 -0.476 2.159 -3.385 106 HE2 LYS 13 HE2 LYS 13 0.361 -0.674 -4.318 107 HE3 LYS 13 HE3 LYS 13 -1.280 -0.037 -4.337 108 HZ1 LYS 13 HZ1 LYS 13 -0.241 0.181 -6.470 109 HZ2 LYS 13 HZ2 LYS 13 0.986 1.130 -5.850 110 HZ3 LYS 13 HZ3 LYS 13 -0.543 1.705 -5.856 111 H HIS 14 H HIS 14 2.026 -2.221 0.073 112 HA HIS 14 HA HIS 14 3.117 -4.191 0.777 113 HB2 HIS 14 HB2 HIS 14 3.903 -4.494 -2.175 114 HB3 HIS 14 HB3 HIS 14 4.010 -5.750 -0.965 115 HD2 HIS 14 HD2 HIS 14 1.540 -4.146 -3.373 116 HE1 HIS 14 HE1 HIS 14 -0.718 -6.846 -1.156 117 HE2 HIS 14 HE2 HIS 14 -0.817 -5.356 -3.250 118 H LEU 15 H LEU 15 4.421 -2.383 1.845 119 HA LEU 15 HA LEU 15 6.430 -1.485 2.616 120 HB2 LEU 15 HB2 LEU 15 7.636 -4.195 1.754 121 HB3 LEU 15 HB3 LEU 15 8.388 -3.030 2.799 122 HG LEU 15 HG LEU 15 6.474 -3.378 4.539 123 HD11 LEU 15 HD11 LEU 15 5.332 -5.743 4.333 124 HD12 LEU 15 HD12 LEU 15 5.909 -5.859 2.667 125 HD13 LEU 15 HD13 LEU 15 4.732 -4.620 3.118 126 HD21 LEU 15 HD21 LEU 15 8.839 -4.412 4.716 127 HD22 LEU 15 HD22 LEU 15 7.638 -5.555 5.337 128 HD23 LEU 15 HD23 LEU 15 8.339 -5.791 3.731 129 H ASN 16 H ASN 16 5.755 -0.532 0.076 130 HA ASN 16 HA ASN 16 6.579 0.583 -1.771 131 HB2 ASN 16 HB2 ASN 16 7.436 1.814 0.098 132 HB3 ASN 16 HB3 ASN 16 8.948 1.026 -0.031 133 HD21 ASN 16 HD21 ASN 16 8.191 4.224 -2.269 134 HD22 ASN 16 HD22 ASN 16 7.162 3.296 -1.023 135 H GLU 17 H GLU 17 6.378 -1.575 -2.921 136 HA GLU 17 HA GLU 17 6.982 -3.445 -3.919 137 HB2 GLU 17 HB2 GLU 17 8.837 -1.478 -5.148 138 HB3 GLU 17 HB3 GLU 17 8.298 -3.018 -5.808 139 HG2 GLU 17 HG2 GLU 17 5.900 -2.316 -5.686 140 HG3 GLU 17 HG3 GLU 17 6.379 -0.783 -5.050 141 HE2 GLU 17 HE2 GLU 17 6.745 -1.621 -8.995 142 H HIS 18 H HIS 18 7.711 -4.456 -1.884 143 HA HIS 18 HA HIS 18 9.123 -5.689 -0.517 144 HB2 HIS 18 HB2 HIS 18 8.775 -6.988 -2.644 145 HB3 HIS 18 HB3 HIS 18 10.343 -6.460 -3.205 146 HD2 HIS 18 HD2 HIS 18 10.374 -9.284 -3.224 147 HE1 HIS 18 HE1 HIS 18 11.439 -9.660 0.785 148 HE2 HIS 18 HE2 HIS 18 11.341 -11.001 -1.412 149 H ALA 19 H ALA 19 9.964 -3.616 0.417 150 HA ALA 19 HA ALA 19 12.899 -3.668 0.580 151 HB1 ALA 19 HB1 ALA 19 12.573 -2.165 -1.405 152 HB2 ALA 19 HB2 ALA 19 13.199 -1.267 -0.012 153 HB3 ALA 19 HB3 ALA 19 11.479 -1.132 -0.448 154 H HIS 20 H HIS 20 12.122 -0.990 1.687 155 HA HIS 20 HA HIS 20 11.899 -1.814 4.506 156 HB2 HIS 20 HB2 HIS 20 13.369 0.097 3.693 157 HB3 HIS 20 HB3 HIS 20 11.934 1.087 3.529 158 HD2 HIS 20 HD2 HIS 20 13.666 2.434 5.301 159 HE1 HIS 20 HE1 HIS 20 12.343 0.392 8.682 160 HE2 HIS 20 HE2 HIS 20 13.645 2.498 7.977 161 HXT HIS 20 HXT HIS 20 8.312 0.069 3.763 Start of MODEL 10 1 H1 SER 1 H1 SER 1 -4.353 7.007 3.606 2 H2 SER 1 H2 SER 1 -4.266 8.267 2.938 3 H3 SER 1 H3 SER 1 -2.952 7.290 3.582 4 HA SER 1 HA SER 1 -4.726 6.682 1.261 5 HB2 SER 1 HB2 SER 1 -2.264 7.028 0.847 6 HB3 SER 1 HB3 SER 1 -2.007 5.574 1.827 7 HG SER 1 HG SER 1 -2.119 5.156 -0.397 8 H ASP 2 H ASP 2 -5.570 6.135 3.949 9 HA ASP 2 HA ASP 2 -5.507 3.182 4.228 10 HB2 ASP 2 HB2 ASP 2 -6.383 3.815 6.637 11 HB3 ASP 2 HB3 ASP 2 -4.910 4.697 6.307 12 HD2 ASP 2 HD2 ASP 2 -6.364 7.798 6.499 13 H THR 3 H THR 3 -6.927 4.181 2.186 14 HA THR 3 HA THR 3 -9.668 4.299 2.402 15 HB THR 3 HB THR 3 -8.654 4.889 0.374 16 HG1 THR 3 HG1 THR 3 -10.039 3.899 -1.077 17 HG21 THR 3 HG21 THR 3 -7.836 3.275 -1.350 18 HG22 THR 3 HG22 THR 3 -7.979 1.934 -0.179 19 HG23 THR 3 HG23 THR 3 -6.841 3.258 0.123 20 H ARG 4 H ARG 4 -8.427 1.044 1.591 21 HA ARG 4 HA ARG 4 -10.997 -0.074 2.502 22 HB2 ARG 4 HB2 ARG 4 -8.631 -1.317 0.988 23 HB3 ARG 4 HB3 ARG 4 -9.924 -2.277 1.637 24 HG2 ARG 4 HG2 ARG 4 -10.612 -2.023 -0.486 25 HG3 ARG 4 HG3 ARG 4 -11.580 -0.801 0.314 26 HD2 ARG 4 HD2 ARG 4 -10.091 1.043 -0.610 27 HD3 ARG 4 HD3 ARG 4 -8.928 -0.093 -1.219 28 HE ARG 4 HE ARG 4 -11.613 0.571 -2.344 29 HH11 ARG 4 HH11 ARG 4 -12.061 -0.025 -4.356 30 HH12 ARG 4 HH12 ARG 4 -10.996 -1.226 -5.245 31 HH21 ARG 4 HH21 ARG 4 -9.285 -2.064 -4.325 32 HH22 ARG 4 HH22 ARG 4 -8.822 -1.610 -2.608 33 H TYR 5 H TYR 5 -9.408 1.065 4.440 34 HA TYR 5 HA TYR 5 -9.252 0.787 6.839 35 HB2 TYR 5 HB2 TYR 5 -10.950 -0.881 6.868 36 HB3 TYR 5 HB3 TYR 5 -9.807 -2.061 6.322 37 HD1 TYR 5 HD1 TYR 5 -8.692 -3.412 8.031 38 HD2 TYR 5 HD2 TYR 5 -10.403 0.371 9.169 39 HE1 TYR 5 HE1 TYR 5 -8.219 -3.899 10.390 40 HE2 TYR 5 HE2 TYR 5 -9.921 -0.131 11.525 41 HH TYR 5 HH TYR 5 -9.071 -1.588 12.968 42 H ASN 6 H ASN 6 -7.138 1.525 5.416 43 HA ASN 6 HA ASN 6 -4.862 1.660 5.388 44 HB2 ASN 6 HB2 ASN 6 -4.733 -0.438 7.619 45 HB3 ASN 6 HB3 ASN 6 -3.363 0.433 6.985 46 HD21 ASN 6 HD21 ASN 6 -4.052 3.446 8.815 47 HD22 ASN 6 HD22 ASN 6 -3.170 2.692 7.393 48 H LYS 7 H LYS 7 -6.354 -0.240 3.418 49 HA LYS 7 HA LYS 7 -4.287 -2.137 2.797 50 HB2 LYS 7 HB2 LYS 7 -6.565 -2.647 3.209 51 HB3 LYS 7 HB3 LYS 7 -7.153 -1.362 2.142 52 HG2 LYS 7 HG2 LYS 7 -5.587 -3.816 1.329 53 HG3 LYS 7 HG3 LYS 7 -7.356 -3.630 1.286 54 HD2 LYS 7 HD2 LYS 7 -7.362 -2.457 -0.612 55 HD3 LYS 7 HD3 LYS 7 -6.186 -1.313 -0.059 56 HE2 LYS 7 HE2 LYS 7 -4.269 -2.750 -0.664 57 HE3 LYS 7 HE3 LYS 7 -5.328 -4.075 -1.145 58 HZ1 LYS 7 HZ1 LYS 7 -6.211 -2.631 -2.896 59 HZ2 LYS 7 HZ2 LYS 7 -4.552 -2.777 -3.039 60 HZ3 LYS 7 HZ3 LYS 7 -5.183 -1.394 -2.436 61 H ASP 8 H ASP 8 -5.553 0.787 1.027 62 HA ASP 8 HA ASP 8 -3.104 0.557 -0.728 63 HB2 ASP 8 HB2 ASP 8 -5.315 1.785 -1.360 64 HB3 ASP 8 HB3 ASP 8 -4.665 3.089 -0.358 65 HD2 ASP 8 HD2 ASP 8 -4.592 4.430 -1.906 66 H PHE 9 H PHE 9 -3.139 1.202 2.352 67 HA PHE 9 HA PHE 9 -0.424 2.374 2.409 68 HB2 PHE 9 HB2 PHE 9 -2.318 3.710 3.469 69 HB3 PHE 9 HB3 PHE 9 -2.379 2.460 4.674 70 HD1 PHE 9 HD1 PHE 9 0.030 4.817 3.025 71 HD2 PHE 9 HD2 PHE 9 -0.967 2.677 6.590 72 HE1 PHE 9 HE1 PHE 9 1.950 5.953 4.262 73 HE2 PHE 9 HE2 PHE 9 0.953 3.836 7.802 74 HZ PHE 9 HZ PHE 9 2.344 5.425 6.601 75 H ILE 10 H ILE 10 -1.302 -0.881 2.068 76 HA ILE 10 HA ILE 10 -0.435 -2.124 4.333 77 HB ILE 10 HB ILE 10 -0.105 -3.011 1.493 78 HG12 ILE 10 HG12 ILE 10 -2.046 -4.166 3.434 79 HG13 ILE 10 HG13 ILE 10 -2.404 -2.638 2.707 80 HG21 ILE 10 HG21 ILE 10 1.547 -4.380 2.803 81 HG22 ILE 10 HG22 ILE 10 0.286 -4.783 3.988 82 HG23 ILE 10 HG23 ILE 10 0.185 -5.392 2.318 83 HD11 ILE 10 HD11 ILE 10 -3.461 -4.424 1.360 84 HD12 ILE 10 HD12 ILE 10 -2.204 -3.615 0.391 85 HD13 ILE 10 HD13 ILE 10 -1.886 -5.219 1.105 86 H ASN 11 H ASN 11 1.013 -0.725 4.864 87 HA ASN 11 HA ASN 11 3.148 0.381 5.394 88 HB2 ASN 11 HB2 ASN 11 3.531 -2.015 5.727 89 HB3 ASN 11 HB3 ASN 11 4.291 -2.060 4.155 90 HD21 ASN 11 HD21 ASN 11 6.362 -0.473 7.366 91 HD22 ASN 11 HD22 ASN 11 4.574 -0.886 7.447 92 H ASN 12 H ASN 12 1.734 1.003 2.459 93 HA ASN 12 HA ASN 12 2.091 2.699 1.105 94 HB2 ASN 12 HB2 ASN 12 3.441 3.883 2.652 95 HB3 ASN 12 HB3 ASN 12 4.819 3.027 2.156 96 HD21 ASN 12 HD21 ASN 12 3.688 6.331 0.231 97 HD22 ASN 12 HD22 ASN 12 2.939 5.385 1.650 98 H LYS 13 H LYS 13 1.542 0.729 0.063 99 HA LYS 13 HA LYS 13 1.499 -0.564 -1.823 100 HB2 LYS 13 HB2 LYS 13 3.878 1.038 -2.849 101 HB3 LYS 13 HB3 LYS 13 2.906 -0.060 -3.810 102 HG2 LYS 13 HG2 LYS 13 1.907 2.528 -2.479 103 HG3 LYS 13 HG3 LYS 13 2.335 2.356 -4.164 104 HD2 LYS 13 HD2 LYS 13 -0.022 0.931 -2.770 105 HD3 LYS 13 HD3 LYS 13 -0.128 2.391 -3.738 106 HE2 LYS 13 HE2 LYS 13 0.698 1.118 -5.784 107 HE3 LYS 13 HE3 LYS 13 0.767 -0.367 -4.824 108 HZ1 LYS 13 HZ1 LYS 13 -1.604 -0.146 -4.427 109 HZ2 LYS 13 HZ2 LYS 13 -1.667 1.243 -5.353 110 HZ3 LYS 13 HZ3 LYS 13 -1.280 -0.175 -6.066 111 H HIS 14 H HIS 14 2.005 -2.050 -0.110 112 HA HIS 14 HA HIS 14 3.022 -4.010 0.714 113 HB2 HIS 14 HB2 HIS 14 3.547 -4.427 -2.279 114 HB3 HIS 14 HB3 HIS 14 3.935 -5.634 -1.076 115 HD2 HIS 14 HD2 HIS 14 1.965 -6.987 0.159 116 HE1 HIS 14 HE1 HIS 14 -1.238 -5.434 -1.992 117 HE2 HIS 14 HE2 HIS 14 -0.629 -7.283 -0.311 118 H LEU 15 H LEU 15 4.373 -2.319 1.734 119 HA LEU 15 HA LEU 15 6.400 -1.530 2.558 120 HB2 LEU 15 HB2 LEU 15 7.565 -4.244 1.680 121 HB3 LEU 15 HB3 LEU 15 8.279 -3.116 2.796 122 HG LEU 15 HG LEU 15 6.281 -3.496 4.432 123 HD11 LEU 15 HD11 LEU 15 5.141 -5.852 4.104 124 HD12 LEU 15 HD12 LEU 15 5.787 -5.917 2.462 125 HD13 LEU 15 HD13 LEU 15 4.597 -4.688 2.903 126 HD21 LEU 15 HD21 LEU 15 7.384 -5.709 5.222 127 HD22 LEU 15 HD22 LEU 15 8.170 -5.896 3.648 128 HD23 LEU 15 HD23 LEU 15 8.615 -4.550 4.702 129 H ASN 16 H ASN 16 5.789 -0.513 0.028 130 HA ASN 16 HA ASN 16 6.673 0.593 -1.796 131 HB2 ASN 16 HB2 ASN 16 7.521 1.786 0.112 132 HB3 ASN 16 HB3 ASN 16 9.019 0.969 -0.007 133 HD21 ASN 16 HD21 ASN 16 8.352 4.211 -2.210 134 HD22 ASN 16 HD22 ASN 16 7.288 3.284 -0.994 135 H GLU 17 H GLU 17 6.453 -1.563 -2.951 136 HA GLU 17 HA GLU 17 7.049 -3.434 -3.954 137 HB2 GLU 17 HB2 GLU 17 8.933 -1.477 -5.157 138 HB3 GLU 17 HB3 GLU 17 8.384 -3.008 -5.830 139 HG2 GLU 17 HG2 GLU 17 5.996 -2.286 -5.724 140 HG3 GLU 17 HG3 GLU 17 6.474 -0.761 -5.074 141 HE2 GLU 17 HE2 GLU 17 7.606 0.618 -6.291 142 H HIS 18 H HIS 18 7.746 -4.495 -1.943 143 HA HIS 18 HA HIS 18 9.110 -5.781 -0.596 144 HB2 HIS 18 HB2 HIS 18 8.889 -6.990 -2.768 145 HB3 HIS 18 HB3 HIS 18 10.462 -6.402 -3.254 146 HD2 HIS 18 HD2 HIS 18 10.563 -9.223 -3.384 147 HE1 HIS 18 HE1 HIS 18 11.526 -9.727 0.638 148 HE2 HIS 18 HE2 HIS 18 11.524 -10.984 -1.609 149 H ALA 19 H ALA 19 9.923 -4.125 0.673 150 HA ALA 19 HA ALA 19 12.818 -3.939 0.816 151 HB1 ALA 19 HB1 ALA 19 12.588 -2.150 -0.920 152 HB2 ALA 19 HB2 ALA 19 11.402 -1.279 0.081 153 HB3 ALA 19 HB3 ALA 19 13.092 -1.431 0.622 154 H HIS 20 H HIS 20 12.449 -4.766 2.843 155 HA HIS 20 HA HIS 20 10.693 -3.484 4.792 156 HB2 HIS 20 HB2 HIS 20 11.161 -5.990 4.601 157 HB3 HIS 20 HB3 HIS 20 12.707 -5.709 5.379 158 HD2 HIS 20 HD2 HIS 20 11.267 -7.532 6.993 159 HE1 HIS 20 HE1 HIS 20 9.173 -4.589 9.067 160 HE2 HIS 20 HE2 HIS 20 9.786 -7.087 9.177 161 HXT HIS 20 HXT HIS 20 14.475 -2.466 6.048 Start of MODEL 11 1 H1 SER 1 H1 SER 1 15.839 13.708 5.923 2 H2 SER 1 H2 SER 1 16.121 12.551 6.712 3 H3 SER 1 H3 SER 1 14.550 13.260 6.336 4 HA SER 1 HA SER 1 14.524 12.502 4.192 5 HB2 SER 1 HB2 SER 1 15.322 14.599 3.957 6 HB3 SER 1 HB3 SER 1 16.895 14.185 4.614 7 HG SER 1 HG SER 1 17.267 12.966 2.677 8 H ASP 2 H ASP 2 14.653 10.437 5.298 9 HA ASP 2 HA ASP 2 15.950 8.564 3.494 10 HB2 ASP 2 HB2 ASP 2 17.910 9.073 5.279 11 HB3 ASP 2 HB3 ASP 2 16.925 8.233 6.439 12 HD2 ASP 2 HD2 ASP 2 17.672 5.070 5.279 13 H THR 3 H THR 3 13.434 8.591 3.468 14 HA THR 3 HA THR 3 11.928 7.453 5.301 15 HB THR 3 HB THR 3 11.346 6.836 2.459 16 HG1 THR 3 HG1 THR 3 12.375 8.830 2.345 17 HG21 THR 3 HG21 THR 3 9.134 7.837 3.101 18 HG22 THR 3 HG22 THR 3 9.835 8.367 4.665 19 HG23 THR 3 HG23 THR 3 9.612 6.628 4.345 20 H ARG 4 H ARG 4 14.144 5.438 3.493 21 HA ARG 4 HA ARG 4 12.834 2.898 3.836 22 HB2 ARG 4 HB2 ARG 4 15.883 3.541 3.714 23 HB3 ARG 4 HB3 ARG 4 15.258 1.916 3.771 24 HG2 ARG 4 HG2 ARG 4 15.767 2.269 1.536 25 HG3 ARG 4 HG3 ARG 4 14.033 2.232 1.599 26 HD2 ARG 4 HD2 ARG 4 13.905 4.778 1.342 27 HD3 ARG 4 HD3 ARG 4 15.640 4.937 1.555 28 HE ARG 4 HE ARG 4 15.316 3.159 -0.635 29 HH11 ARG 4 HH11 ARG 4 14.561 6.981 -1.686 30 HH12 ARG 4 HH12 ARG 4 14.459 6.526 0.088 31 HH21 ARG 4 HH21 ARG 4 15.063 5.538 -3.150 32 HH22 ARG 4 HH22 ARG 4 15.411 3.797 -2.686 33 H TYR 5 H TYR 5 15.200 4.527 5.902 34 HA TYR 5 HA TYR 5 15.181 2.608 8.091 35 HB2 TYR 5 HB2 TYR 5 17.067 4.208 7.862 36 HB3 TYR 5 HB3 TYR 5 15.980 5.485 8.356 37 HD1 TYR 5 HD1 TYR 5 17.595 2.281 9.491 38 HD2 TYR 5 HD2 TYR 5 15.591 5.878 10.749 39 HE1 TYR 5 HE1 TYR 5 18.188 1.806 11.828 40 HE2 TYR 5 HE2 TYR 5 16.191 5.389 13.079 41 HH TYR 5 HH TYR 5 18.060 2.477 13.941 42 H ASN 6 H ASN 6 13.266 5.539 7.509 43 HA ASN 6 HA ASN 6 11.715 5.721 9.932 44 HB2 ASN 6 HB2 ASN 6 11.044 6.487 7.009 45 HB3 ASN 6 HB3 ASN 6 9.904 6.796 8.244 46 HD21 ASN 6 HD21 ASN 6 11.740 9.567 9.701 47 HD22 ASN 6 HD22 ASN 6 10.554 8.216 10.076 48 H LYS 7 H LYS 7 11.406 3.385 7.397 49 HA LYS 7 HA LYS 7 10.009 1.724 6.834 50 HB2 LYS 7 HB2 LYS 7 8.381 1.819 9.348 51 HB3 LYS 7 HB3 LYS 7 8.719 0.476 8.265 52 HG2 LYS 7 HG2 LYS 7 10.821 1.811 10.093 53 HG3 LYS 7 HG3 LYS 7 9.909 0.390 10.533 54 HD2 LYS 7 HD2 LYS 7 11.834 0.547 8.131 55 HD3 LYS 7 HD3 LYS 7 12.292 -0.026 9.715 56 HE2 LYS 7 HE2 LYS 7 10.148 -1.380 7.937 57 HE3 LYS 7 HE3 LYS 7 11.835 -1.869 8.050 58 HZ1 LYS 7 HZ1 LYS 7 10.455 -3.194 9.465 59 HZ2 LYS 7 HZ2 LYS 7 9.941 -1.858 10.329 60 HZ3 LYS 7 HZ3 LYS 7 11.511 -2.309 10.412 61 H ASP 8 H ASP 8 8.705 4.773 7.052 62 HA ASP 8 HA ASP 8 5.831 4.324 6.496 63 HB2 ASP 8 HB2 ASP 8 6.738 6.476 7.369 64 HB3 ASP 8 HB3 ASP 8 7.526 6.702 5.808 65 HD2 ASP 8 HD2 ASP 8 3.535 7.240 6.288 66 H PHE 9 H PHE 9 8.733 4.628 4.556 67 HA PHE 9 HA PHE 9 7.763 4.506 1.908 68 HB2 PHE 9 HB2 PHE 9 10.144 4.960 2.751 69 HB3 PHE 9 HB3 PHE 9 10.333 3.237 2.847 70 HD1 PHE 9 HD1 PHE 9 9.369 5.916 0.407 71 HD2 PHE 9 HD2 PHE 9 11.411 2.219 1.050 72 HE1 PHE 9 HE1 PHE 9 10.376 6.044 -1.939 73 HE2 PHE 9 HE2 PHE 9 12.409 2.377 -1.292 74 HZ PHE 9 HZ PHE 9 11.856 4.275 -2.704 75 H ILE 10 H ILE 10 9.129 1.694 3.709 76 HA ILE 10 HA ILE 10 8.205 -0.515 2.334 77 HB ILE 10 HB ILE 10 8.770 -0.149 5.199 78 HG12 ILE 10 HG12 ILE 10 10.565 -1.499 3.216 79 HG13 ILE 10 HG13 ILE 10 10.602 0.250 3.338 80 HG21 ILE 10 HG21 ILE 10 8.698 -2.908 3.870 81 HG22 ILE 10 HG22 ILE 10 7.438 -2.300 4.974 82 HG23 ILE 10 HG23 ILE 10 9.086 -2.543 5.560 83 HD11 ILE 10 HD11 ILE 10 11.190 0.119 5.774 84 HD12 ILE 10 HD12 ILE 10 12.404 -0.622 4.706 85 HD13 ILE 10 HD13 ILE 10 11.294 -1.660 5.636 86 H ASN 11 H ASN 11 6.748 0.674 4.890 87 HA ASN 11 HA ASN 11 4.254 -0.662 5.158 88 HB2 ASN 11 HB2 ASN 11 5.175 0.958 6.884 89 HB3 ASN 11 HB3 ASN 11 4.566 2.239 5.868 90 HD21 ASN 11 HD21 ASN 11 1.932 0.142 8.263 91 HD22 ASN 11 HD22 ASN 11 3.616 -0.487 7.882 92 H ASN 12 H ASN 12 4.868 1.392 2.459 93 HA ASN 12 HA ASN 12 1.992 1.581 1.891 94 HB2 ASN 12 HB2 ASN 12 3.503 3.744 1.817 95 HB3 ASN 12 HB3 ASN 12 4.081 3.054 0.366 96 HD21 ASN 12 HD21 ASN 12 0.579 4.966 0.470 97 HD22 ASN 12 HD22 ASN 12 1.744 4.434 1.824 98 H LYS 13 H LYS 13 3.941 1.104 -0.350 99 HA LYS 13 HA LYS 13 2.171 -0.549 -1.958 100 HB2 LYS 13 HB2 LYS 13 5.061 0.073 -2.748 101 HB3 LYS 13 HB3 LYS 13 3.828 -0.532 -3.803 102 HG2 LYS 13 HG2 LYS 13 3.933 2.259 -2.573 103 HG3 LYS 13 HG3 LYS 13 4.273 1.826 -4.230 104 HD2 LYS 13 HD2 LYS 13 1.516 1.525 -2.875 105 HD3 LYS 13 HD3 LYS 13 2.028 2.915 -3.818 106 HE2 LYS 13 HE2 LYS 13 2.312 1.431 -5.876 107 HE3 LYS 13 HE3 LYS 13 1.767 0.034 -4.935 108 HZ1 LYS 13 HZ1 LYS 13 -0.328 1.175 -4.568 109 HZ2 LYS 13 HZ2 LYS 13 -0.013 1.031 -6.203 110 HZ3 LYS 13 HZ3 LYS 13 0.182 2.482 -5.477 111 H HIS 14 H HIS 14 3.581 -1.858 0.250 112 HA HIS 14 HA HIS 14 2.893 -4.208 0.939 113 HB2 HIS 14 HB2 HIS 14 3.313 -5.110 -1.982 114 HB3 HIS 14 HB3 HIS 14 3.045 -6.153 -0.613 115 HD2 HIS 14 HD2 HIS 14 0.532 -6.065 0.616 116 HE1 HIS 14 HE1 HIS 14 -1.412 -4.260 -2.589 117 HE2 HIS 14 HE2 HIS 14 -1.862 -5.504 -0.383 118 H LEU 15 H LEU 15 4.713 -3.385 2.086 119 HA LEU 15 HA LEU 15 6.959 -3.012 2.582 120 HB2 LEU 15 HB2 LEU 15 7.325 -5.640 0.975 121 HB3 LEU 15 HB3 LEU 15 8.569 -4.915 1.925 122 HG LEU 15 HG LEU 15 7.025 -5.221 4.062 123 HD11 LEU 15 HD11 LEU 15 4.794 -5.780 2.931 124 HD12 LEU 15 HD12 LEU 15 5.525 -7.102 2.019 125 HD13 LEU 15 HD13 LEU 15 5.348 -7.227 3.770 126 HD21 LEU 15 HD21 LEU 15 7.788 -7.704 4.191 127 HD22 LEU 15 HD22 LEU 15 9.072 -6.686 3.518 128 HD23 LEU 15 HD23 LEU 15 8.108 -7.709 2.453 129 H ASN 16 H ASN 16 5.964 -1.391 0.415 130 HA ASN 16 HA ASN 16 6.634 -0.213 -1.482 131 HB2 ASN 16 HB2 ASN 16 8.016 0.624 0.294 132 HB3 ASN 16 HB3 ASN 16 9.328 -0.292 -0.255 133 HD21 ASN 16 HD21 ASN 16 8.452 3.213 -1.979 134 HD22 ASN 16 HD22 ASN 16 7.677 2.271 -0.577 135 H GLU 17 H GLU 17 6.037 -1.968 -3.008 136 HA GLU 17 HA GLU 17 6.153 -3.845 -4.201 137 HB2 GLU 17 HB2 GLU 17 8.258 -2.079 -5.347 138 HB3 GLU 17 HB3 GLU 17 7.406 -3.379 -6.170 139 HG2 GLU 17 HG2 GLU 17 5.190 -2.300 -5.748 140 HG3 GLU 17 HG3 GLU 17 5.979 -0.995 -4.932 141 HE2 GLU 17 HE2 GLU 17 5.517 -2.557 -7.876 142 H HIS 18 H HIS 18 7.498 -4.654 -1.857 143 HA HIS 18 HA HIS 18 9.513 -6.628 -2.794 144 HB2 HIS 18 HB2 HIS 18 9.134 -5.303 -0.158 145 HB3 HIS 18 HB3 HIS 18 10.160 -6.663 -0.412 146 HD2 HIS 18 HD2 HIS 18 11.667 -4.588 0.814 147 HE1 HIS 18 HE1 HIS 18 12.900 -2.985 -2.825 148 HE2 HIS 18 HE2 HIS 18 13.449 -2.953 -0.311 149 H ALA 19 H ALA 19 8.207 -7.190 -0.023 150 HA ALA 19 HA ALA 19 6.727 -8.838 0.966 151 HB1 ALA 19 HB1 ALA 19 5.147 -8.842 -1.664 152 HB2 ALA 19 HB2 ALA 19 4.630 -9.521 -0.105 153 HB3 ALA 19 HB3 ALA 19 4.877 -7.771 -0.268 154 H HIS 20 H HIS 20 8.182 -10.422 1.326 155 HA HIS 20 HA HIS 20 9.079 -12.326 -0.671 156 HB2 HIS 20 HB2 HIS 20 10.378 -11.559 1.379 157 HB3 HIS 20 HB3 HIS 20 9.370 -12.604 2.363 158 HD2 HIS 20 HD2 HIS 20 12.041 -13.419 2.762 159 HE1 HIS 20 HE1 HIS 20 12.112 -15.963 -0.535 160 HE2 HIS 20 HE2 HIS 20 13.383 -15.446 1.643 161 HXT HIS 20 HXT HIS 20 6.259 -14.491 1.409 Start of MODEL 12 1 H1 SER 1 H1 SER 1 11.499 4.416 7.577 2 H2 SER 1 H2 SER 1 11.163 3.134 7.046 3 H3 SER 1 H3 SER 1 10.294 4.067 8.259 4 HA SER 1 HA SER 1 13.057 2.937 8.459 5 HB2 SER 1 HB2 SER 1 12.830 5.438 8.112 6 HB3 SER 1 HB3 SER 1 12.094 5.466 9.722 7 HG SER 1 HG SER 1 14.335 5.817 9.765 8 H ASP 2 H ASP 2 10.953 1.388 9.177 9 HA ASP 2 HA ASP 2 10.218 -0.101 10.787 10 HB2 ASP 2 HB2 ASP 2 12.826 -0.315 11.157 11 HB3 ASP 2 HB3 ASP 2 12.647 0.902 12.372 12 HD2 ASP 2 HD2 ASP 2 12.065 -1.396 14.829 13 H THR 3 H THR 3 8.816 2.371 10.762 14 HA THR 3 HA THR 3 8.280 3.688 13.016 15 HB THR 3 HB THR 3 6.352 2.774 10.927 16 HG1 THR 3 HG1 THR 3 7.088 4.607 9.806 17 HG21 THR 3 HG21 THR 3 5.434 5.062 11.172 18 HG22 THR 3 HG22 THR 3 6.601 5.364 12.506 19 HG23 THR 3 HG23 THR 3 5.311 4.119 12.701 20 H ARG 4 H ARG 4 5.923 1.130 12.344 21 HA ARG 4 HA ARG 4 5.535 0.812 15.313 22 HB2 ARG 4 HB2 ARG 4 3.529 -0.032 13.098 23 HB3 ARG 4 HB3 ARG 4 3.257 -0.112 14.804 24 HG2 ARG 4 HG2 ARG 4 2.196 1.867 14.624 25 HG3 ARG 4 HG3 ARG 4 3.765 2.616 14.571 26 HD2 ARG 4 HD2 ARG 4 3.706 2.379 11.921 27 HD3 ARG 4 HD3 ARG 4 2.087 1.731 12.061 28 HE ARG 4 HE ARG 4 2.226 4.253 13.500 29 HH11 ARG 4 HH11 ARG 4 1.441 4.566 9.552 30 HH12 ARG 4 HH12 ARG 4 2.151 2.997 10.180 31 HH21 ARG 4 HH21 ARG 4 1.405 6.054 12.659 32 HH22 ARG 4 HH22 ARG 4 1.048 6.180 10.863 33 H TYR 5 H TYR 5 7.753 -0.264 14.118 34 HA TYR 5 HA TYR 5 9.064 -2.228 14.129 35 HB2 TYR 5 HB2 TYR 5 7.810 -3.178 15.936 36 HB3 TYR 5 HB3 TYR 5 6.579 -3.668 14.819 37 HD1 TYR 5 HD1 TYR 5 10.305 -4.087 15.415 38 HD2 TYR 5 HD2 TYR 5 6.695 -5.968 14.014 39 HE1 TYR 5 HE1 TYR 5 11.506 -6.213 15.146 40 HE2 TYR 5 HE2 TYR 5 7.910 -8.085 13.750 41 HH TYR 5 HH TYR 5 9.854 -9.139 13.953 42 H ASN 6 H ASN 6 8.387 -0.738 11.981 43 HA ASN 6 HA ASN 6 8.491 -0.654 9.724 44 HB2 ASN 6 HB2 ASN 6 8.341 -3.705 9.387 45 HB3 ASN 6 HB3 ASN 6 8.793 -2.544 8.176 46 HD21 ASN 6 HD21 ASN 6 12.213 -2.279 9.272 47 HD22 ASN 6 HD22 ASN 6 10.849 -1.410 8.403 48 H LYS 7 H LYS 7 5.678 -0.975 11.171 49 HA LYS 7 HA LYS 7 4.110 -2.042 8.935 50 HB2 LYS 7 HB2 LYS 7 2.583 -0.310 10.806 51 HB3 LYS 7 HB3 LYS 7 2.044 -1.515 9.651 52 HG2 LYS 7 HG2 LYS 7 3.456 -2.088 12.293 53 HG3 LYS 7 HG3 LYS 7 1.759 -2.299 11.973 54 HD2 LYS 7 HD2 LYS 7 4.045 -3.908 10.674 55 HD3 LYS 7 HD3 LYS 7 3.065 -4.422 12.034 56 HE2 LYS 7 HE2 LYS 7 0.964 -4.294 10.548 57 HE3 LYS 7 HE3 LYS 7 2.005 -3.915 9.169 58 HZ1 LYS 7 HZ1 LYS 7 2.160 -6.373 10.803 59 HZ2 LYS 7 HZ2 LYS 7 3.128 -6.021 9.487 60 HZ3 LYS 7 HZ3 LYS 7 1.525 -6.243 9.263 61 H ASP 8 H ASP 8 5.038 1.296 9.730 62 HA ASP 8 HA ASP 8 3.364 2.648 7.779 63 HB2 ASP 8 HB2 ASP 8 4.716 3.843 9.454 64 HB3 ASP 8 HB3 ASP 8 6.149 3.467 8.491 65 HD2 ASP 8 HD2 ASP 8 3.158 5.055 8.568 66 H PHE 9 H PHE 9 6.503 1.091 7.319 67 HA PHE 9 HA PHE 9 6.645 1.415 4.425 68 HB2 PHE 9 HB2 PHE 9 8.601 0.944 6.154 69 HB3 PHE 9 HB3 PHE 9 8.104 -0.713 5.955 70 HD1 PHE 9 HD1 PHE 9 9.840 -1.757 4.808 71 HD2 PHE 9 HD2 PHE 9 8.604 2.112 3.473 72 HE1 PHE 9 HE1 PHE 9 11.578 -1.825 2.944 73 HE2 PHE 9 HE2 PHE 9 10.344 2.007 1.611 74 HZ PHE 9 HZ PHE 9 11.773 0.051 1.420 75 H ILE 10 H ILE 10 5.624 -1.558 6.380 76 HA ILE 10 HA ILE 10 4.781 -3.060 4.288 77 HB ILE 10 HB ILE 10 3.651 -2.906 6.997 78 HG12 ILE 10 HG12 ILE 10 5.372 -5.076 5.868 79 HG13 ILE 10 HG13 ILE 10 6.141 -3.622 6.465 80 HG21 ILE 10 HG21 ILE 10 3.023 -5.140 4.981 81 HG22 ILE 10 HG22 ILE 10 2.621 -5.181 6.718 82 HG23 ILE 10 HG23 ILE 10 1.849 -3.987 5.665 83 HD11 ILE 10 HD11 ILE 10 4.458 -5.508 8.190 84 HD12 ILE 10 HD12 ILE 10 6.234 -5.303 8.200 85 HD13 ILE 10 HD13 ILE 10 5.191 -3.973 8.730 86 H ASN 11 H ASN 11 3.025 -0.720 5.548 87 HA ASN 11 HA ASN 11 0.717 -0.775 3.708 88 HB2 ASN 11 HB2 ASN 11 0.552 -0.006 6.143 89 HB3 ASN 11 HB3 ASN 11 1.310 1.471 5.609 90 HD21 ASN 11 HD21 ASN 11 -2.676 0.858 4.751 91 HD22 ASN 11 HD22 ASN 11 -1.578 -0.510 5.294 92 H ASN 12 H ASN 12 3.854 0.596 3.252 93 HA ASN 12 HA ASN 12 2.979 2.790 1.456 94 HB2 ASN 12 HB2 ASN 12 4.656 3.340 3.204 95 HB3 ASN 12 HB3 ASN 12 5.785 2.369 2.365 96 HD21 ASN 12 HD21 ASN 12 5.152 6.121 1.227 97 HD22 ASN 12 HD22 ASN 12 4.345 5.070 2.534 98 H LYS 13 H LYS 13 2.350 0.457 0.782 99 HA LYS 13 HA LYS 13 1.866 -0.771 -1.143 100 HB2 LYS 13 HB2 LYS 13 4.006 0.816 -2.604 101 HB3 LYS 13 HB3 LYS 13 2.848 -0.278 -3.352 102 HG2 LYS 13 HG2 LYS 13 2.162 2.305 -1.824 103 HG3 LYS 13 HG3 LYS 13 2.228 2.158 -3.565 104 HD2 LYS 13 HD2 LYS 13 0.228 0.694 -1.720 105 HD3 LYS 13 HD3 LYS 13 -0.089 2.189 -2.578 106 HE2 LYS 13 HE2 LYS 13 0.243 1.004 -4.812 107 HE3 LYS 13 HE3 LYS 13 0.531 -0.517 -3.954 108 HZ1 LYS 13 HZ1 LYS 13 -1.955 1.074 -3.812 109 HZ2 LYS 13 HZ2 LYS 13 -1.680 -0.371 -3.019 110 HZ3 LYS 13 HZ3 LYS 13 -1.736 -0.354 -4.653 111 H HIS 14 H HIS 14 2.691 -2.209 0.533 112 HA HIS 14 HA HIS 14 3.752 -4.205 1.115 113 HB2 HIS 14 HB2 HIS 14 4.101 -4.619 -1.909 114 HB3 HIS 14 HB3 HIS 14 4.393 -5.840 -0.695 115 HD2 HIS 14 HD2 HIS 14 2.197 -6.729 0.813 116 HE1 HIS 14 HE1 HIS 14 -0.636 -5.592 -2.015 117 HE2 HIS 14 HE2 HIS 14 -0.336 -7.045 0.086 118 H LEU 15 H LEU 15 5.221 -2.325 1.882 119 HA LEU 15 HA LEU 15 7.402 -1.580 2.409 120 HB2 LEU 15 HB2 LEU 15 8.383 -4.322 1.428 121 HB3 LEU 15 HB3 LEU 15 9.236 -3.184 2.421 122 HG LEU 15 HG LEU 15 7.312 -3.547 4.251 123 HD11 LEU 15 HD11 LEU 15 5.686 -4.984 2.884 124 HD12 LEU 15 HD12 LEU 15 6.428 -6.052 4.072 125 HD13 LEU 15 HD13 LEU 15 6.978 -6.089 2.400 126 HD21 LEU 15 HD21 LEU 15 8.662 -5.584 5.098 127 HD22 LEU 15 HD22 LEU 15 9.390 -5.791 3.498 128 HD23 LEU 15 HD23 LEU 15 9.754 -4.347 4.452 129 H ASN 16 H ASN 16 6.380 -0.609 0.012 130 HA ASN 16 HA ASN 16 6.941 0.441 -1.962 131 HB2 ASN 16 HB2 ASN 16 8.109 1.663 -0.233 132 HB3 ASN 16 HB3 ASN 16 9.561 0.853 -0.633 133 HD21 ASN 16 HD21 ASN 16 8.309 3.987 -2.824 134 HD22 ASN 16 HD22 ASN 16 7.667 3.156 -1.279 135 H GLU 17 H GLU 17 6.556 -1.744 -3.030 136 HA GLU 17 HA GLU 17 7.030 -3.658 -4.056 137 HB2 GLU 17 HB2 GLU 17 8.525 -1.639 -5.643 138 HB3 GLU 17 HB3 GLU 17 7.951 -3.214 -6.178 139 HG2 GLU 17 HG2 GLU 17 5.588 -2.627 -5.617 140 HG3 GLU 17 HG3 GLU 17 6.091 -1.060 -5.094 141 HE2 GLU 17 HE2 GLU 17 6.881 0.349 -6.525 142 H HIS 18 H HIS 18 8.203 -4.560 -2.166 143 HA HIS 18 HA HIS 18 9.919 -5.674 -1.074 144 HB2 HIS 18 HB2 HIS 18 9.188 -7.086 -3.016 145 HB3 HIS 18 HB3 HIS 18 10.583 -6.539 -3.921 146 HD2 HIS 18 HD2 HIS 18 10.725 -9.359 -3.819 147 HE1 HIS 18 HE1 HIS 18 12.646 -9.480 -0.123 148 HE2 HIS 18 HE2 HIS 18 12.138 -10.941 -2.182 149 H ALA 19 H ALA 19 10.926 -3.738 -0.316 150 HA ALA 19 HA ALA 19 12.824 -2.697 0.437 151 HB1 ALA 19 HB1 ALA 19 15.121 -3.400 -0.043 152 HB2 ALA 19 HB2 ALA 19 14.094 -4.811 0.289 153 HB3 ALA 19 HB3 ALA 19 14.583 -4.437 -1.383 154 H HIS 20 H HIS 20 12.686 -0.666 -0.089 155 HA HIS 20 HA HIS 20 12.799 0.513 -2.703 156 HB2 HIS 20 HB2 HIS 20 11.768 1.499 -0.576 157 HB3 HIS 20 HB3 HIS 20 13.369 1.973 -0.056 158 HD2 HIS 20 HD2 HIS 20 11.789 4.312 -0.143 159 HE1 HIS 20 HE1 HIS 20 12.303 4.971 -4.221 160 HE2 HIS 20 HE2 HIS 20 11.507 6.140 -2.072 161 HXT HIS 20 HXT HIS 20 16.293 0.943 -3.399 Start of MODEL 13 1 H1 SER 1 H1 SER 1 -11.344 0.907 10.048 2 H2 SER 1 H2 SER 1 -10.854 0.321 11.254 3 H3 SER 1 H3 SER 1 -11.541 1.924 11.032 4 HA SER 1 HA SER 1 -12.922 -0.715 10.834 5 HB2 SER 1 HB2 SER 1 -13.610 0.883 12.662 6 HB3 SER 1 HB3 SER 1 -14.192 1.936 11.358 7 HG SER 1 HG SER 1 -15.509 0.205 10.663 8 H ASP 2 H ASP 2 -11.436 0.324 8.636 9 HA ASP 2 HA ASP 2 -13.333 -0.114 6.492 10 HB2 ASP 2 HB2 ASP 2 -13.678 2.511 7.010 11 HB3 ASP 2 HB3 ASP 2 -12.061 2.730 6.412 12 HD2 ASP 2 HD2 ASP 2 -15.154 1.931 3.931 13 H THR 3 H THR 3 -11.480 -1.824 6.763 14 HA THR 3 HA THR 3 -9.006 -1.422 5.973 15 HB THR 3 HB THR 3 -10.377 -3.934 5.151 16 HG1 THR 3 HG1 THR 3 -10.404 -4.576 7.317 17 HG21 THR 3 HG21 THR 3 -7.910 -3.276 6.869 18 HG22 THR 3 HG22 THR 3 -8.397 -4.922 6.355 19 HG23 THR 3 HG23 THR 3 -7.846 -3.715 5.139 20 H ARG 4 H ARG 4 -11.568 -1.498 3.536 21 HA ARG 4 HA ARG 4 -9.956 -2.001 1.197 22 HB2 ARG 4 HB2 ARG 4 -12.483 -0.197 1.481 23 HB3 ARG 4 HB3 ARG 4 -11.694 -0.488 -0.043 24 HG2 ARG 4 HG2 ARG 4 -13.439 -1.980 -0.112 25 HG3 ARG 4 HG3 ARG 4 -12.063 -2.994 0.210 26 HD2 ARG 4 HD2 ARG 4 -12.746 -3.123 2.726 27 HD3 ARG 4 HD3 ARG 4 -14.071 -2.013 2.428 28 HE ARG 4 HE ARG 4 -14.319 -4.207 0.572 29 HH11 ARG 4 HH11 ARG 4 -14.605 -3.612 4.061 30 HH12 ARG 4 HH12 ARG 4 -15.794 -4.998 4.246 31 HH21 ARG 4 HH21 ARG 4 -15.718 -5.808 0.899 32 HH22 ARG 4 HH22 ARG 4 -16.379 -6.155 2.574 33 H TYR 5 H TYR 5 -10.703 1.064 2.753 34 HA TYR 5 HA TYR 5 -9.004 2.746 1.102 35 HB2 TYR 5 HB2 TYR 5 -10.775 3.790 2.457 36 HB3 TYR 5 HB3 TYR 5 -9.873 3.387 3.899 37 HD1 TYR 5 HD1 TYR 5 -9.639 5.394 0.709 38 HD2 TYR 5 HD2 TYR 5 -8.222 4.935 4.748 39 HE1 TYR 5 HE1 TYR 5 -8.477 7.553 0.557 40 HE2 TYR 5 HE2 TYR 5 -7.075 7.098 4.584 41 HH TYR 5 HH TYR 5 -6.601 8.845 3.303 42 H ASN 6 H ASN 6 -8.332 0.983 4.120 43 HA ASN 6 HA ASN 6 -5.593 1.908 4.451 44 HB2 ASN 6 HB2 ASN 6 -6.655 -0.641 5.712 45 HB3 ASN 6 HB3 ASN 6 -5.213 0.246 6.152 46 HD21 ASN 6 HD21 ASN 6 -7.075 2.856 7.945 47 HD22 ASN 6 HD22 ASN 6 -5.681 2.667 6.767 48 H LYS 7 H LYS 7 -6.788 -0.580 2.287 49 HA LYS 7 HA LYS 7 -4.279 -2.066 2.230 50 HB2 LYS 7 HB2 LYS 7 -6.024 -1.947 -0.304 51 HB3 LYS 7 HB3 LYS 7 -4.941 -3.222 0.193 52 HG2 LYS 7 HG2 LYS 7 -7.704 -2.567 1.324 53 HG3 LYS 7 HG3 LYS 7 -7.292 -3.937 0.332 54 HD2 LYS 7 HD2 LYS 7 -6.246 -3.507 3.209 55 HD3 LYS 7 HD3 LYS 7 -7.690 -4.417 2.786 56 HE2 LYS 7 HE2 LYS 7 -6.289 -6.043 1.422 57 HE3 LYS 7 HE3 LYS 7 -4.832 -5.162 1.895 58 HZ1 LYS 7 HZ1 LYS 7 -6.700 -6.472 3.767 59 HZ2 LYS 7 HZ2 LYS 7 -5.187 -7.026 3.323 60 HZ3 LYS 7 HZ3 LYS 7 -5.309 -5.651 4.197 61 H ASP 8 H ASP 8 -5.211 0.830 0.416 62 HA ASP 8 HA ASP 8 -2.663 0.879 -1.202 63 HB2 ASP 8 HB2 ASP 8 -4.750 2.337 -1.685 64 HB3 ASP 8 HB3 ASP 8 -4.216 3.300 -0.306 65 HD2 ASP 8 HD2 ASP 8 -1.636 4.885 -1.989 66 H PHE 9 H PHE 9 -3.443 1.687 2.108 67 HA PHE 9 HA PHE 9 -0.784 2.610 2.838 68 HB2 PHE 9 HB2 PHE 9 -3.286 2.193 4.415 69 HB3 PHE 9 HB3 PHE 9 -1.806 2.732 5.114 70 HD1 PHE 9 HD1 PHE 9 -0.920 4.990 4.688 71 HD2 PHE 9 HD2 PHE 9 -4.579 3.701 2.920 72 HE1 PHE 9 HE1 PHE 9 -1.490 7.404 4.074 73 HE2 PHE 9 HE2 PHE 9 -5.118 6.114 2.289 74 HZ PHE 9 HZ PHE 9 -3.565 7.882 2.900 75 H ILE 10 H ILE 10 -1.406 -0.693 1.970 76 HA ILE 10 HA ILE 10 -0.456 -2.065 4.195 77 HB ILE 10 HB ILE 10 0.038 -2.815 1.354 78 HG12 ILE 10 HG12 ILE 10 -2.036 -4.098 3.062 79 HG13 ILE 10 HG13 ILE 10 -2.395 -2.573 2.329 80 HG21 ILE 10 HG21 ILE 10 0.365 -5.194 2.164 81 HG22 ILE 10 HG22 ILE 10 0.250 -4.623 3.846 82 HG23 ILE 10 HG23 ILE 10 1.612 -4.130 2.818 83 HD11 ILE 10 HD11 ILE 10 -1.536 -5.075 0.743 84 HD12 ILE 10 HD12 ILE 10 -3.164 -4.347 0.788 85 HD13 ILE 10 HD13 ILE 10 -1.825 -3.465 0.031 86 H ASN 11 H ASN 11 0.879 -0.561 4.759 87 HA ASN 11 HA ASN 11 3.025 0.580 5.365 88 HB2 ASN 11 HB2 ASN 11 3.384 -1.799 5.725 89 HB3 ASN 11 HB3 ASN 11 4.150 -1.887 4.161 90 HD21 ASN 11 HD21 ASN 11 6.238 -0.261 7.340 91 HD22 ASN 11 HD22 ASN 11 4.429 -0.567 7.406 92 H ASN 12 H ASN 12 1.751 1.233 2.400 93 HA ASN 12 HA ASN 12 2.186 2.972 1.091 94 HB2 ASN 12 HB2 ASN 12 3.645 4.055 2.610 95 HB3 ASN 12 HB3 ASN 12 4.947 3.095 2.094 96 HD21 ASN 12 HD21 ASN 12 4.044 6.474 0.180 97 HD22 ASN 12 HD22 ASN 12 3.240 5.588 1.607 98 H LYS 13 H LYS 13 1.490 1.004 0.049 99 HA LYS 13 HA LYS 13 1.361 -0.269 -1.837 100 HB2 LYS 13 HB2 LYS 13 3.766 1.252 -2.921 101 HB3 LYS 13 HB3 LYS 13 2.718 0.206 -3.861 102 HG2 LYS 13 HG2 LYS 13 1.890 2.829 -2.481 103 HG3 LYS 13 HG3 LYS 13 2.225 2.632 -4.187 104 HD2 LYS 13 HD2 LYS 13 -0.131 1.351 -2.659 105 HD3 LYS 13 HD3 LYS 13 -0.201 2.790 -3.661 106 HE2 LYS 13 HE2 LYS 13 0.447 1.427 -5.709 107 HE3 LYS 13 HE3 LYS 13 0.491 -0.036 -4.715 108 HZ1 LYS 13 HZ1 LYS 13 -1.886 1.669 -5.124 109 HZ2 LYS 13 HZ2 LYS 13 -1.604 0.173 -5.817 110 HZ3 LYS 13 HZ3 LYS 13 -1.836 0.276 -4.201 111 H HIS 14 H HIS 14 1.817 -1.805 -0.219 112 HA HIS 14 HA HIS 14 2.687 -3.859 0.494 113 HB2 HIS 14 HB2 HIS 14 1.975 -4.429 -1.897 114 HB3 HIS 14 HB3 HIS 14 3.666 -4.319 -2.367 115 HD2 HIS 14 HD2 HIS 14 4.601 -6.797 -2.473 116 HE1 HIS 14 HE1 HIS 14 2.875 -8.384 0.965 117 HE2 HIS 14 HE2 HIS 14 4.473 -8.977 -0.962 118 H LEU 15 H LEU 15 4.089 -2.206 1.641 119 HA LEU 15 HA LEU 15 6.118 -1.534 2.562 120 HB2 LEU 15 HB2 LEU 15 7.190 -4.283 1.677 121 HB3 LEU 15 HB3 LEU 15 7.901 -3.212 2.851 122 HG LEU 15 HG LEU 15 5.813 -3.538 4.384 123 HD11 LEU 15 HD11 LEU 15 4.149 -4.618 2.749 124 HD12 LEU 15 HD12 LEU 15 4.585 -5.835 3.942 125 HD13 LEU 15 HD13 LEU 15 5.305 -5.887 2.328 126 HD21 LEU 15 HD21 LEU 15 7.630 -6.003 3.629 127 HD22 LEU 15 HD22 LEU 15 6.774 -5.818 5.166 128 HD23 LEU 15 HD23 LEU 15 8.080 -4.704 4.738 129 H ASN 16 H ASN 16 5.660 -0.456 0.019 130 HA ASN 16 HA ASN 16 6.673 0.641 -1.745 131 HB2 ASN 16 HB2 ASN 16 7.528 1.744 0.199 132 HB3 ASN 16 HB3 ASN 16 8.973 0.831 0.127 133 HD21 ASN 16 HD21 ASN 16 8.623 4.137 -2.052 134 HD22 ASN 16 HD22 ASN 16 7.449 3.274 -0.890 135 H GLU 17 H GLU 17 6.342 -1.452 -2.961 136 HA GLU 17 HA GLU 17 6.819 -3.359 -3.962 137 HB2 GLU 17 HB2 GLU 17 8.861 -1.516 -5.089 138 HB3 GLU 17 HB3 GLU 17 8.233 -2.996 -5.805 139 HG2 GLU 17 HG2 GLU 17 5.894 -2.121 -5.748 140 HG3 GLU 17 HG3 GLU 17 6.454 -0.641 -5.055 141 HE2 GLU 17 HE2 GLU 17 7.717 0.723 -7.995 142 H HIS 18 H HIS 18 7.397 -4.501 -1.959 143 HA HIS 18 HA HIS 18 8.637 -5.901 -0.608 144 HB2 HIS 18 HB2 HIS 18 8.388 -7.052 -2.806 145 HB3 HIS 18 HB3 HIS 18 10.009 -6.565 -3.244 146 HD2 HIS 18 HD2 HIS 18 9.921 -9.384 -3.423 147 HE1 HIS 18 HE1 HIS 18 10.752 -10.019 0.610 148 HE2 HIS 18 HE2 HIS 18 10.719 -11.236 -1.659 149 H ALA 19 H ALA 19 9.528 -4.327 0.712 150 HA ALA 19 HA ALA 19 12.425 -4.339 0.922 151 HB1 ALA 19 HB1 ALA 19 11.204 -1.576 0.219 152 HB2 ALA 19 HB2 ALA 19 12.870 -1.853 0.790 153 HB3 ALA 19 HB3 ALA 19 12.352 -2.502 -0.777 154 H HIS 20 H HIS 20 11.947 -5.192 2.917 155 HA HIS 20 HA HIS 20 10.245 -3.831 4.862 156 HB2 HIS 20 HB2 HIS 20 10.531 -6.359 4.617 157 HB3 HIS 20 HB3 HIS 20 12.077 -6.213 5.429 158 HD2 HIS 20 HD2 HIS 20 10.477 -7.964 6.968 159 HE1 HIS 20 HE1 HIS 20 8.570 -4.926 9.086 160 HE2 HIS 20 HE2 HIS 20 8.992 -7.466 9.138 161 HXT HIS 20 HXT HIS 20 14.062 -3.124 6.221 Start of MODEL 14 1 H1 SER 1 H1 SER 1 -2.230 -6.130 10.185 2 H2 SER 1 H2 SER 1 -1.693 -6.680 8.981 3 H3 SER 1 H3 SER 1 -2.156 -4.976 9.338 4 HA SER 1 HA SER 1 -3.956 -7.028 10.024 5 HB2 SER 1 HB2 SER 1 -5.171 -4.951 10.456 6 HB3 SER 1 HB3 SER 1 -3.542 -4.648 10.976 7 HG SER 1 HG SER 1 -4.749 -3.905 8.498 8 H ASP 2 H ASP 2 -3.067 -6.713 7.157 9 HA ASP 2 HA ASP 2 -5.697 -7.446 5.940 10 HB2 ASP 2 HB2 ASP 2 -4.230 -4.927 5.275 11 HB3 ASP 2 HB3 ASP 2 -4.375 -5.909 3.873 12 HD2 ASP 2 HD2 ASP 2 -7.591 -4.236 5.713 13 H THR 3 H THR 3 -4.240 -9.232 6.723 14 HA THR 3 HA THR 3 -2.699 -10.937 6.402 15 HB THR 3 HB THR 3 -5.094 -11.532 6.264 16 HG1 THR 3 HG1 THR 3 -3.506 -13.107 6.283 17 HG21 THR 3 HG21 THR 3 -4.705 -11.635 3.209 18 HG22 THR 3 HG22 THR 3 -5.743 -10.491 4.096 19 HG23 THR 3 HG23 THR 3 -6.130 -12.228 4.119 20 H ARG 4 H ARG 4 -1.214 -9.167 4.875 21 HA ARG 4 HA ARG 4 0.523 -9.148 3.305 22 HB2 ARG 4 HB2 ARG 4 0.781 -12.136 4.137 23 HB3 ARG 4 HB3 ARG 4 1.971 -11.254 3.233 24 HG2 ARG 4 HG2 ARG 4 2.917 -10.973 5.259 25 HG3 ARG 4 HG3 ARG 4 1.993 -9.501 5.218 26 HD2 ARG 4 HD2 ARG 4 0.133 -10.682 6.675 27 HD3 ARG 4 HD3 ARG 4 1.096 -12.145 6.674 28 HE ARG 4 HE ARG 4 2.723 -9.913 7.592 29 HH11 ARG 4 HH11 ARG 4 2.174 -10.502 10.968 30 HH12 ARG 4 HH12 ARG 4 3.169 -9.657 9.680 31 HH21 ARG 4 HH21 ARG 4 0.543 -11.747 10.452 32 HH22 ARG 4 HH22 ARG 4 0.086 -12.018 8.696 33 H TYR 5 H TYR 5 -1.952 -9.565 2.155 34 HA TYR 5 HA TYR 5 -1.238 -10.428 -0.585 35 HB2 TYR 5 HB2 TYR 5 -2.493 -12.349 0.282 36 HB3 TYR 5 HB3 TYR 5 -3.747 -11.274 0.827 37 HD1 TYR 5 HD1 TYR 5 -5.521 -10.541 -0.719 38 HD2 TYR 5 HD2 TYR 5 -2.094 -12.638 -2.261 39 HE1 TYR 5 HE1 TYR 5 -6.641 -10.783 -2.891 40 HE2 TYR 5 HE2 TYR 5 -3.228 -12.878 -4.429 41 HH TYR 5 HH TYR 5 -6.501 -11.570 -4.964 42 H ASN 6 H ASN 6 -3.862 -8.988 1.388 43 HA ASN 6 HA ASN 6 -4.175 -6.786 -0.543 44 HB2 ASN 6 HB2 ASN 6 -5.610 -6.854 2.124 45 HB3 ASN 6 HB3 ASN 6 -5.923 -5.777 0.791 46 HD21 ASN 6 HD21 ASN 6 -7.853 -8.213 -1.085 47 HD22 ASN 6 HD22 ASN 6 -6.836 -6.691 -1.201 48 H LYS 7 H LYS 7 -1.999 -7.123 2.220 49 HA LYS 7 HA LYS 7 -1.810 -4.463 3.010 50 HB2 LYS 7 HB2 LYS 7 0.788 -5.968 2.558 51 HB3 LYS 7 HB3 LYS 7 0.579 -4.511 3.486 52 HG2 LYS 7 HG2 LYS 7 -0.642 -7.217 4.242 53 HG3 LYS 7 HG3 LYS 7 0.792 -6.495 4.949 54 HD2 LYS 7 HD2 LYS 7 -2.085 -5.460 5.145 55 HD3 LYS 7 HD3 LYS 7 -1.159 -6.230 6.420 56 HE2 LYS 7 HE2 LYS 7 0.433 -4.229 6.460 57 HE3 LYS 7 HE3 LYS 7 -0.526 -3.465 5.180 58 HZ1 LYS 7 HZ1 LYS 7 -1.554 -4.167 7.846 59 HZ2 LYS 7 HZ2 LYS 7 -2.425 -3.437 6.621 60 HZ3 LYS 7 HZ3 LYS 7 -1.168 -2.637 7.294 61 H ASP 8 H ASP 8 -1.124 -5.279 -0.307 62 HA ASP 8 HA ASP 8 0.576 -2.984 -0.972 63 HB2 ASP 8 HB2 ASP 8 0.142 -4.947 -2.532 64 HB3 ASP 8 HB3 ASP 8 -1.447 -4.228 -2.810 65 HD2 ASP 8 HD2 ASP 8 1.914 -3.703 -2.971 66 H PHE 9 H PHE 9 -2.899 -3.180 -0.409 67 HA PHE 9 HA PHE 9 -3.677 -0.566 -1.242 68 HB2 PHE 9 HB2 PHE 9 -4.849 -2.471 0.744 69 HB3 PHE 9 HB3 PHE 9 -5.563 -0.926 0.470 70 HD1 PHE 9 HD1 PHE 9 -6.600 -0.344 -1.708 71 HD2 PHE 9 HD2 PHE 9 -5.090 -4.270 -0.957 72 HE1 PHE 9 HE1 PHE 9 -7.939 -1.258 -3.681 73 HE2 PHE 9 HE2 PHE 9 -6.443 -5.155 -2.925 74 HZ PHE 9 HZ PHE 9 -7.816 -3.624 -4.218 75 H ILE 10 H ILE 10 -2.881 -1.750 2.245 76 HA ILE 10 HA ILE 10 -2.123 0.873 3.055 77 HB ILE 10 HB ILE 10 -2.405 -1.721 4.473 78 HG12 ILE 10 HG12 ILE 10 -4.441 0.459 4.633 79 HG13 ILE 10 HG13 ILE 10 -4.557 -0.641 3.300 80 HG21 ILE 10 HG21 ILE 10 -2.835 -0.242 6.583 81 HG22 ILE 10 HG22 ILE 10 -2.160 1.109 5.651 82 HG23 ILE 10 HG23 ILE 10 -1.173 -0.318 6.058 83 HD11 ILE 10 HD11 ILE 10 -4.700 -1.553 6.232 84 HD12 ILE 10 HD12 ILE 10 -4.712 -2.621 4.806 85 HD13 ILE 10 HD13 ILE 10 -6.037 -1.461 5.055 86 H ASN 11 H ASN 11 -0.320 -0.543 4.733 87 HA ASN 11 HA ASN 11 2.068 0.008 5.203 88 HB2 ASN 11 HB2 ASN 11 1.382 -2.477 4.557 89 HB3 ASN 11 HB3 ASN 11 2.425 -2.164 3.209 90 HD21 ASN 11 HD21 ASN 11 4.030 -2.656 6.981 91 HD22 ASN 11 HD22 ASN 11 2.235 -2.383 6.700 92 H ASN 12 H ASN 12 1.234 1.477 2.314 93 HA ASN 12 HA ASN 12 2.293 3.093 1.092 94 HB2 ASN 12 HB2 ASN 12 3.518 3.831 2.990 95 HB3 ASN 12 HB3 ASN 12 4.687 2.626 2.749 96 HD21 ASN 12 HD21 ASN 12 5.001 6.150 0.907 97 HD22 ASN 12 HD22 ASN 12 3.684 5.423 2.005 98 H LYS 13 H LYS 13 1.472 1.154 -0.150 99 HA LYS 13 HA LYS 13 1.625 -0.287 -1.927 100 HB2 LYS 13 HB2 LYS 13 4.249 1.141 -2.575 101 HB3 LYS 13 HB3 LYS 13 3.436 0.034 -3.657 102 HG2 LYS 13 HG2 LYS 13 2.314 2.723 -2.687 103 HG3 LYS 13 HG3 LYS 13 3.036 2.410 -4.248 104 HD2 LYS 13 HD2 LYS 13 0.402 1.201 -3.202 105 HD3 LYS 13 HD3 LYS 13 0.537 2.525 -4.331 106 HE2 LYS 13 HE2 LYS 13 1.455 -0.380 -4.899 107 HE3 LYS 13 HE3 LYS 13 -0.066 0.334 -5.416 108 HZ1 LYS 13 HZ1 LYS 13 1.174 1.924 -6.737 109 HZ2 LYS 13 HZ2 LYS 13 2.624 1.241 -6.266 110 HZ3 LYS 13 HZ3 LYS 13 1.579 0.358 -7.159 111 H HIS 14 H HIS 14 2.139 -1.527 0.392 112 HA HIS 14 HA HIS 14 3.039 -3.542 1.274 113 HB2 HIS 14 HB2 HIS 14 2.223 -4.261 -1.249 114 HB3 HIS 14 HB3 HIS 14 3.888 -4.666 -1.416 115 HD2 HIS 14 HD2 HIS 14 4.366 -5.731 1.704 116 HE1 HIS 14 HE1 HIS 14 1.478 -8.557 0.704 117 HE2 HIS 14 HE2 HIS 14 3.354 -8.085 2.403 118 H LEU 15 H LEU 15 4.680 -1.854 2.041 119 HA LEU 15 HA LEU 15 6.840 -1.143 2.517 120 HB2 LEU 15 HB2 LEU 15 7.765 -3.943 1.618 121 HB3 LEU 15 HB3 LEU 15 8.674 -2.786 2.550 122 HG LEU 15 HG LEU 15 6.916 -3.019 4.478 123 HD11 LEU 15 HD11 LEU 15 5.057 -4.318 3.209 124 HD12 LEU 15 HD12 LEU 15 5.724 -5.360 4.461 125 HD13 LEU 15 HD13 LEU 15 6.200 -5.592 2.774 126 HD21 LEU 15 HD21 LEU 15 8.676 -5.474 3.586 127 HD22 LEU 15 HD22 LEU 15 9.267 -4.069 4.484 128 HD23 LEU 15 HD23 LEU 15 8.114 -5.185 5.239 129 H ASN 16 H ASN 16 5.893 -0.260 0.018 130 HA ASN 16 HA ASN 16 6.525 0.725 -1.945 131 HB2 ASN 16 HB2 ASN 16 7.718 1.945 -0.242 132 HB3 ASN 16 HB3 ASN 16 9.146 1.081 -0.595 133 HD21 ASN 16 HD21 ASN 16 8.158 4.277 -2.759 134 HD22 ASN 16 HD22 ASN 16 7.324 3.418 -1.328 135 H GLU 17 H GLU 17 6.036 -1.438 -2.936 136 HA GLU 17 HA GLU 17 6.385 -3.394 -3.915 137 HB2 GLU 17 HB2 GLU 17 7.999 -1.521 -5.561 138 HB3 GLU 17 HB3 GLU 17 7.320 -3.069 -6.052 139 HG2 GLU 17 HG2 GLU 17 5.002 -2.315 -5.495 140 HG3 GLU 17 HG3 GLU 17 5.609 -0.773 -5.011 141 HE2 GLU 17 HE2 GLU 17 6.463 0.556 -6.476 142 H HIS 18 H HIS 18 7.484 -4.293 -1.988 143 HA HIS 18 HA HIS 18 9.114 -5.505 -0.861 144 HB2 HIS 18 HB2 HIS 18 8.208 -6.930 -2.740 145 HB3 HIS 18 HB3 HIS 18 9.646 -6.569 -3.668 146 HD2 HIS 18 HD2 HIS 18 9.500 -9.379 -3.444 147 HE1 HIS 18 HE1 HIS 18 11.375 -9.548 0.273 148 HE2 HIS 18 HE2 HIS 18 10.724 -11.032 -1.729 149 H ALA 19 H ALA 19 10.177 -3.367 -0.492 150 HA ALA 19 HA ALA 19 12.068 -2.075 -0.117 151 HB1 ALA 19 HB1 ALA 19 13.620 -4.706 -0.433 152 HB2 ALA 19 HB2 ALA 19 12.834 -4.104 1.047 153 HB3 ALA 19 HB3 ALA 19 14.207 -3.220 0.349 154 H HIS 20 H HIS 20 11.873 -0.708 -1.910 155 HA HIS 20 HA HIS 20 13.241 -1.212 -4.429 156 HB2 HIS 20 HB2 HIS 20 11.159 0.227 -4.092 157 HB3 HIS 20 HB3 HIS 20 12.188 1.486 -3.432 158 HD2 HIS 20 HD2 HIS 20 10.837 2.607 -5.638 159 HE1 HIS 20 HE1 HIS 20 13.572 1.230 -8.463 160 HE2 HIS 20 HE2 HIS 20 11.664 2.934 -8.162 161 HXT HIS 20 HXT HIS 20 16.521 0.051 -3.712 Start of MODEL 15 1 H1 SER 1 H1 SER 1 -11.624 0.624 8.312 2 H2 SER 1 H2 SER 1 -11.737 -0.798 8.372 3 H3 SER 1 H3 SER 1 -12.896 0.352 7.719 4 HA SER 1 HA SER 1 -10.189 -0.336 6.665 5 HB2 SER 1 HB2 SER 1 -12.207 -0.938 5.282 6 HB3 SER 1 HB3 SER 1 -12.458 0.807 5.105 7 HG SER 1 HG SER 1 -10.106 -0.628 4.433 8 H ASP 2 H ASP 2 -10.481 1.545 8.761 9 HA ASP 2 HA ASP 2 -8.978 3.790 7.549 10 HB2 ASP 2 HB2 ASP 2 -11.670 4.306 7.777 11 HB3 ASP 2 HB3 ASP 2 -11.305 4.519 9.467 12 HD2 ASP 2 HD2 ASP 2 -9.943 7.667 9.043 13 H THR 3 H THR 3 -8.246 1.669 9.293 14 HA THR 3 HA THR 3 -7.778 2.278 11.991 15 HB THR 3 HB THR 3 -7.471 0.095 11.194 16 HG1 THR 3 HG1 THR 3 -5.007 1.113 12.122 17 HG21 THR 3 HG21 THR 3 -5.505 -0.722 9.914 18 HG22 THR 3 HG22 THR 3 -4.950 0.951 9.646 19 HG23 THR 3 HG23 THR 3 -6.481 0.398 8.936 20 H ARG 4 H ARG 4 -5.303 3.119 9.557 21 HA ARG 4 HA ARG 4 -3.988 4.929 11.576 22 HB2 ARG 4 HB2 ARG 4 -2.772 3.534 9.108 23 HB3 ARG 4 HB3 ARG 4 -1.908 4.671 10.093 24 HG2 ARG 4 HG2 ARG 4 -1.354 3.157 11.695 25 HG3 ARG 4 HG3 ARG 4 -2.970 2.548 11.868 26 HD2 ARG 4 HD2 ARG 4 -2.700 1.075 9.769 27 HD3 ARG 4 HD3 ARG 4 -1.072 1.675 9.537 28 HE ARG 4 HE ARG 4 -1.219 0.692 12.231 29 HH11 ARG 4 HH11 ARG 4 -0.753 -2.248 9.505 30 HH12 ARG 4 HH12 ARG 4 -1.390 -0.624 8.939 31 HH21 ARG 4 HH21 ARG 4 -0.274 -2.576 11.541 32 HH22 ARG 4 HH22 ARG 4 -0.481 -1.248 12.790 33 H TYR 5 H TYR 5 -6.236 5.799 10.283 34 HA TYR 5 HA TYR 5 -7.056 7.816 9.333 35 HB2 TYR 5 HB2 TYR 5 -5.221 9.001 10.257 36 HB3 TYR 5 HB3 TYR 5 -4.216 8.516 8.931 37 HD1 TYR 5 HD1 TYR 5 -7.417 10.396 9.682 38 HD2 TYR 5 HD2 TYR 5 -4.049 10.039 7.025 39 HE1 TYR 5 HE1 TYR 5 -8.111 12.443 8.514 40 HE2 TYR 5 HE2 TYR 5 -4.754 12.086 5.868 41 HH TYR 5 HH TYR 5 -6.248 13.727 5.757 42 H ASN 6 H ASN 6 -7.623 5.592 8.008 43 HA ASN 6 HA ASN 6 -8.445 4.936 5.953 44 HB2 ASN 6 HB2 ASN 6 -8.361 7.453 5.217 45 HB3 ASN 6 HB3 ASN 6 -6.905 7.026 4.354 46 HD21 ASN 6 HD21 ASN 6 -10.535 5.728 2.884 47 HD22 ASN 6 HD22 ASN 6 -10.379 6.403 4.583 48 H LYS 7 H LYS 7 -6.569 3.347 7.092 49 HA LYS 7 HA LYS 7 -4.985 1.617 6.562 50 HB2 LYS 7 HB2 LYS 7 -5.523 2.216 3.665 51 HB3 LYS 7 HB3 LYS 7 -4.827 0.779 4.393 52 HG2 LYS 7 HG2 LYS 7 -7.735 1.691 4.695 53 HG3 LYS 7 HG3 LYS 7 -7.153 0.428 3.638 54 HD2 LYS 7 HD2 LYS 7 -7.120 0.378 6.712 55 HD3 LYS 7 HD3 LYS 7 -8.254 -0.465 5.687 56 HE2 LYS 7 HE2 LYS 7 -5.223 -1.081 5.818 57 HE3 LYS 7 HE3 LYS 7 -6.484 -1.959 6.673 58 HZ1 LYS 7 HZ1 LYS 7 -7.438 -2.585 4.550 59 HZ2 LYS 7 HZ2 LYS 7 -6.234 -1.768 3.726 60 HZ3 LYS 7 HZ3 LYS 7 -5.838 -3.061 4.643 61 H ASP 8 H ASP 8 -3.881 4.662 6.375 62 HA ASP 8 HA ASP 8 -1.656 5.717 5.604 63 HB2 ASP 8 HB2 ASP 8 -1.373 4.926 7.713 64 HB3 ASP 8 HB3 ASP 8 -1.345 3.254 7.209 65 HD2 ASP 8 HD2 ASP 8 2.074 3.178 6.792 66 H PHE 9 H PHE 9 -3.071 4.752 3.511 67 HA PHE 9 HA PHE 9 -2.980 4.182 1.269 68 HB2 PHE 9 HB2 PHE 9 -1.305 5.901 1.491 69 HB3 PHE 9 HB3 PHE 9 -0.072 4.672 1.607 70 HD1 PHE 9 HD1 PHE 9 1.178 4.548 -0.377 71 HD2 PHE 9 HD2 PHE 9 -3.000 5.397 -0.682 72 HE1 PHE 9 HE1 PHE 9 1.398 4.834 -2.903 73 HE2 PHE 9 HE2 PHE 9 -2.754 5.626 -3.211 74 HZ PHE 9 HZ PHE 9 -0.567 5.340 -4.230 75 H ILE 10 H ILE 10 -3.224 1.504 3.068 76 HA ILE 10 HA ILE 10 -2.478 -0.564 3.348 77 HB ILE 10 HB ILE 10 -2.729 0.013 0.484 78 HG12 ILE 10 HG12 ILE 10 -4.748 -1.564 1.973 79 HG13 ILE 10 HG13 ILE 10 -4.615 0.103 2.435 80 HG21 ILE 10 HG21 ILE 10 -2.572 -2.833 1.659 81 HG22 ILE 10 HG22 ILE 10 -1.493 -2.147 0.417 82 HG23 ILE 10 HG23 ILE 10 -3.188 -2.456 0.029 83 HD11 ILE 10 HD11 ILE 10 -5.183 -0.718 -0.436 84 HD12 ILE 10 HD12 ILE 10 -4.967 0.949 0.181 85 HD13 ILE 10 HD13 ILE 10 -6.334 -0.033 0.760 86 H ASN 11 H ASN 11 -0.665 0.061 4.565 87 HA ASN 11 HA ASN 11 1.623 0.057 5.219 88 HB2 ASN 11 HB2 ASN 11 0.874 -2.296 4.830 89 HB3 ASN 11 HB3 ASN 11 1.737 -2.225 3.320 90 HD21 ASN 11 HD21 ASN 11 3.854 -2.602 6.841 91 HD22 ASN 11 HD22 ASN 11 2.086 -2.108 6.816 92 H ASN 12 H ASN 12 1.102 1.956 2.595 93 HA ASN 12 HA ASN 12 2.339 3.181 1.159 94 HB2 ASN 12 HB2 ASN 12 3.510 3.769 3.176 95 HB3 ASN 12 HB3 ASN 12 4.638 2.529 2.911 96 HD21 ASN 12 HD21 ASN 12 5.138 6.100 1.217 97 HD22 ASN 12 HD22 ASN 12 3.774 5.395 2.271 98 H LYS 13 H LYS 13 1.461 1.241 -0.105 99 HA LYS 13 HA LYS 13 1.653 -0.213 -1.895 100 HB2 LYS 13 HB2 LYS 13 4.331 1.170 -2.419 101 HB3 LYS 13 HB3 LYS 13 3.543 0.089 -3.546 102 HG2 LYS 13 HG2 LYS 13 2.446 2.783 -2.604 103 HG3 LYS 13 HG3 LYS 13 3.224 2.472 -4.137 104 HD2 LYS 13 HD2 LYS 13 0.524 1.314 -3.213 105 HD3 LYS 13 HD3 LYS 13 0.735 2.636 -4.332 106 HE2 LYS 13 HE2 LYS 13 1.607 -0.286 -4.874 107 HE3 LYS 13 HE3 LYS 13 0.132 0.470 -5.458 108 HZ1 LYS 13 HZ1 LYS 13 2.862 1.341 -6.173 109 HZ2 LYS 13 HZ2 LYS 13 1.444 2.029 -6.731 110 HZ3 LYS 13 HZ3 LYS 13 1.802 0.488 -7.143 111 H HIS 14 H HIS 14 2.161 -1.428 0.471 112 HA HIS 14 HA HIS 14 3.021 -3.400 1.427 113 HB2 HIS 14 HB2 HIS 14 1.866 -4.348 -0.640 114 HB3 HIS 14 HB3 HIS 14 3.430 -4.423 -1.435 115 HD2 HIS 14 HD2 HIS 14 4.555 -6.793 -1.157 116 HE1 HIS 14 HE1 HIS 14 3.074 -7.895 2.571 117 HE2 HIS 14 HE2 HIS 14 4.575 -8.731 0.658 118 H LEU 15 H LEU 15 4.687 -1.764 2.053 119 HA LEU 15 HA LEU 15 6.870 -1.095 2.501 120 HB2 LEU 15 HB2 LEU 15 7.791 -3.911 1.681 121 HB3 LEU 15 HB3 LEU 15 8.631 -2.740 2.659 122 HG LEU 15 HG LEU 15 6.621 -3.005 4.416 123 HD11 LEU 15 HD11 LEU 15 6.405 -5.689 2.751 124 HD12 LEU 15 HD12 LEU 15 5.699 -5.467 4.355 125 HD13 LEU 15 HD13 LEU 15 5.092 -4.536 2.991 126 HD21 LEU 15 HD21 LEU 15 9.035 -3.780 4.806 127 HD22 LEU 15 HD22 LEU 15 7.930 -5.017 5.424 128 HD23 LEU 15 HD23 LEU 15 8.759 -5.259 3.879 129 H ASN 16 H ASN 16 5.937 -0.183 0.021 130 HA ASN 16 HA ASN 16 6.604 0.748 -1.962 131 HB2 ASN 16 HB2 ASN 16 7.905 1.907 -0.323 132 HB3 ASN 16 HB3 ASN 16 9.258 0.911 -0.636 133 HD21 ASN 16 HD21 ASN 16 8.595 4.108 -2.903 134 HD22 ASN 16 HD22 ASN 16 7.657 3.374 -1.469 135 H GLU 17 H GLU 17 5.940 -1.434 -2.866 136 HA GLU 17 HA GLU 17 6.162 -3.485 -3.738 137 HB2 GLU 17 HB2 GLU 17 7.639 -1.684 -5.586 138 HB3 GLU 17 HB3 GLU 17 6.920 -3.241 -5.976 139 HG2 GLU 17 HG2 GLU 17 4.656 -2.455 -5.248 140 HG3 GLU 17 HG3 GLU 17 5.308 -0.903 -4.856 141 HE2 GLU 17 HE2 GLU 17 5.462 0.301 -8.101 142 H HIS 18 H HIS 18 7.402 -4.396 -1.920 143 HA HIS 18 HA HIS 18 9.094 -5.603 -0.902 144 HB2 HIS 18 HB2 HIS 18 8.226 -7.002 -2.780 145 HB3 HIS 18 HB3 HIS 18 9.590 -6.526 -3.764 146 HD2 HIS 18 HD2 HIS 18 9.621 -9.350 -3.623 147 HE1 HIS 18 HE1 HIS 18 11.745 -9.495 -0.041 148 HE2 HIS 18 HE2 HIS 18 11.058 -10.965 -2.041 149 H ALA 19 H ALA 19 10.223 -3.706 -0.159 150 HA ALA 19 HA ALA 19 13.023 -3.497 -1.144 151 HB1 ALA 19 HB1 ALA 19 11.815 -1.707 -2.391 152 HB2 ALA 19 HB2 ALA 19 11.196 -1.045 -0.856 153 HB3 ALA 19 HB3 ALA 19 12.940 -1.023 -1.204 154 H HIS 20 H HIS 20 12.633 -1.244 0.838 155 HA HIS 20 HA HIS 20 13.848 -2.536 3.135 156 HB2 HIS 20 HB2 HIS 20 14.182 -0.101 2.409 157 HB3 HIS 20 HB3 HIS 20 12.658 0.291 3.182 158 HD2 HIS 20 HD2 HIS 20 14.631 1.904 4.391 159 HE1 HIS 20 HE1 HIS 20 15.795 -0.981 7.162 160 HE2 HIS 20 HE2 HIS 20 15.962 1.544 6.685 161 HXT HIS 20 HXT HIS 20 11.064 -3.513 5.171 Start of MODEL 16 1 H1 SER 1 H1 SER 1 -11.206 3.903 -1.999 2 H2 SER 1 H2 SER 1 -10.976 5.185 -2.583 3 H3 SER 1 H3 SER 1 -12.122 3.952 -3.094 4 HA SER 1 HA SER 1 -12.163 5.582 -0.594 5 HB2 SER 1 HB2 SER 1 -14.015 5.896 -2.281 6 HB3 SER 1 HB3 SER 1 -14.493 4.235 -1.886 7 HG SER 1 HG SER 1 -14.672 4.893 0.293 8 H ASP 2 H ASP 2 -10.573 3.223 -0.772 9 HA ASP 2 HA ASP 2 -11.228 1.951 1.714 10 HB2 ASP 2 HB2 ASP 2 -12.859 0.628 0.001 11 HB3 ASP 2 HB3 ASP 2 -11.412 -0.117 -0.604 12 HD2 ASP 2 HD2 ASP 2 -13.158 -1.557 2.589 13 H THR 3 H THR 3 -9.052 3.083 1.674 14 HA THR 3 HA THR 3 -6.908 2.270 0.411 15 HB THR 3 HB THR 3 -6.622 3.024 3.265 16 HG1 THR 3 HG1 THR 3 -8.432 4.179 2.592 17 HG21 THR 3 HG21 THR 3 -4.664 3.034 1.619 18 HG22 THR 3 HG22 THR 3 -5.022 4.679 2.248 19 HG23 THR 3 HG23 THR 3 -5.572 4.193 0.614 20 H ARG 4 H ARG 4 -8.262 0.101 2.808 21 HA ARG 4 HA ARG 4 -5.822 -1.309 3.451 22 HB2 ARG 4 HB2 ARG 4 -8.646 -2.621 3.366 23 HB3 ARG 4 HB3 ARG 4 -7.293 -3.183 4.305 24 HG2 ARG 4 HG2 ARG 4 -9.018 -0.690 4.779 25 HG3 ARG 4 HG3 ARG 4 -9.022 -2.151 5.712 26 HD2 ARG 4 HD2 ARG 4 -6.654 -1.670 6.592 27 HD3 ARG 4 HD3 ARG 4 -6.507 -0.275 5.565 28 HE ARG 4 HE ARG 4 -8.049 -0.501 8.075 29 HH11 ARG 4 HH11 ARG 4 -8.308 2.955 6.004 30 HH12 ARG 4 HH12 ARG 4 -7.631 1.476 5.154 31 HH21 ARG 4 HH21 ARG 4 -8.806 1.295 8.980 32 HH22 ARG 4 HH22 ARG 4 -8.927 2.857 8.023 33 H TYR 5 H TYR 5 -8.426 -2.226 1.169 34 HA TYR 5 HA TYR 5 -6.974 -4.286 -0.194 35 HB2 TYR 5 HB2 TYR 5 -9.134 -2.619 -1.443 36 HB3 TYR 5 HB3 TYR 5 -8.553 -4.142 -1.986 37 HD1 TYR 5 HD1 TYR 5 -11.338 -2.846 -0.535 38 HD2 TYR 5 HD2 TYR 5 -8.564 -6.074 0.116 39 HE1 TYR 5 HE1 TYR 5 -13.056 -4.081 0.704 40 HE2 TYR 5 HE2 TYR 5 -10.296 -7.301 1.349 41 HH TYR 5 HH TYR 5 -12.389 -7.300 2.089 42 H ASN 6 H ASN 6 -6.846 -0.805 -0.655 43 HA ASN 6 HA ASN 6 -5.651 -0.553 -3.250 44 HB2 ASN 6 HB2 ASN 6 -6.646 1.243 -1.469 45 HB3 ASN 6 HB3 ASN 6 -5.026 1.332 -0.876 46 HD21 ASN 6 HD21 ASN 6 -5.927 3.065 -4.516 47 HD22 ASN 6 HD22 ASN 6 -7.046 1.832 -3.747 48 H LYS 7 H LYS 7 -4.124 -1.690 -0.350 49 HA LYS 7 HA LYS 7 -1.938 -2.096 0.387 50 HB2 LYS 7 HB2 LYS 7 -0.824 -1.600 -2.395 51 HB3 LYS 7 HB3 LYS 7 -0.187 -2.608 -1.103 52 HG2 LYS 7 HG2 LYS 7 -2.705 -3.199 -2.773 53 HG3 LYS 7 HG3 LYS 7 -1.131 -3.909 -3.044 54 HD2 LYS 7 HD2 LYS 7 -2.841 -4.310 -0.519 55 HD3 LYS 7 HD3 LYS 7 -2.830 -5.401 -1.873 56 HE2 LYS 7 HE2 LYS 7 -0.306 -4.810 -0.171 57 HE3 LYS 7 HE3 LYS 7 -1.426 -6.133 0.136 58 HZ1 LYS 7 HZ1 LYS 7 0.423 -6.862 -1.170 59 HZ2 LYS 7 HZ2 LYS 7 -0.971 -6.994 -2.081 60 HZ3 LYS 7 HZ3 LYS 7 0.074 -5.777 -2.392 61 H ASP 8 H ASP 8 -2.739 0.989 -0.594 62 HA ASP 8 HA ASP 8 -0.147 2.391 -0.152 63 HB2 ASP 8 HB2 ASP 8 -1.936 3.407 -1.529 64 HB3 ASP 8 HB3 ASP 8 -2.932 3.504 -0.078 65 HD2 ASP 8 HD2 ASP 8 -2.552 4.982 1.326 66 H PHE 9 H PHE 9 -2.984 1.454 1.739 67 HA PHE 9 HA PHE 9 -2.106 2.506 4.248 68 HB2 PHE 9 HB2 PHE 9 -4.504 1.906 3.740 69 HB3 PHE 9 HB3 PHE 9 -4.052 0.244 3.987 70 HD1 PHE 9 HD1 PHE 9 -3.580 -0.600 6.268 71 HD2 PHE 9 HD2 PHE 9 -4.611 3.491 5.608 72 HE1 PHE 9 HE1 PHE 9 -4.075 -0.310 8.755 73 HE2 PHE 9 HE2 PHE 9 -5.101 3.755 8.101 74 HZ PHE 9 HZ PHE 9 -4.819 1.850 9.584 75 H ILE 10 H ILE 10 -1.920 -0.892 2.894 76 HA ILE 10 HA ILE 10 -0.230 -2.021 4.820 77 HB ILE 10 HB ILE 10 -0.766 -2.893 2.043 78 HG12 ILE 10 HG12 ILE 10 -2.002 -4.052 4.513 79 HG13 ILE 10 HG13 ILE 10 -2.748 -2.647 3.777 80 HG21 ILE 10 HG21 ILE 10 1.284 -4.100 2.826 81 HG22 ILE 10 HG22 ILE 10 -0.079 -5.218 2.754 82 HG23 ILE 10 HG23 ILE 10 0.451 -4.565 4.324 83 HD11 ILE 10 HD11 ILE 10 -2.364 -5.319 2.325 84 HD12 ILE 10 HD12 ILE 10 -3.888 -4.619 2.951 85 HD13 ILE 10 HD13 ILE 10 -3.022 -3.815 1.621 86 H ASN 11 H ASN 11 1.014 -0.513 5.061 87 HA ASN 11 HA ASN 11 3.209 0.551 5.431 88 HB2 ASN 11 HB2 ASN 11 3.514 -1.867 5.695 89 HB3 ASN 11 HB3 ASN 11 4.194 -1.887 4.092 90 HD21 ASN 11 HD21 ASN 11 6.406 -0.419 7.270 91 HD22 ASN 11 HD22 ASN 11 4.610 -0.779 7.396 92 H ASN 12 H ASN 12 1.734 1.463 2.736 93 HA ASN 12 HA ASN 12 2.153 2.986 1.207 94 HB2 ASN 12 HB2 ASN 12 3.662 4.069 2.697 95 HB3 ASN 12 HB3 ASN 12 4.947 3.117 2.132 96 HD21 ASN 12 HD21 ASN 12 3.955 6.497 0.264 97 HD22 ASN 12 HD22 ASN 12 3.206 5.600 1.715 98 H LYS 13 H LYS 13 1.444 0.901 0.258 99 HA LYS 13 HA LYS 13 1.269 -0.318 -1.660 100 HB2 LYS 13 HB2 LYS 13 3.575 1.296 -2.811 101 HB3 LYS 13 HB3 LYS 13 2.568 0.188 -3.726 102 HG2 LYS 13 HG2 LYS 13 1.563 2.721 -2.290 103 HG3 LYS 13 HG3 LYS 13 1.953 2.629 -3.991 104 HD2 LYS 13 HD2 LYS 13 -0.268 1.006 -2.608 105 HD3 LYS 13 HD3 LYS 13 -0.531 2.525 -3.415 106 HE2 LYS 13 HE2 LYS 13 0.458 -0.065 -4.806 107 HE3 LYS 13 HE3 LYS 13 -1.209 0.496 -4.767 108 HZ1 LYS 13 HZ1 LYS 13 -0.135 1.121 -6.797 109 HZ2 LYS 13 HZ2 LYS 13 1.032 2.001 -5.988 110 HZ3 LYS 13 HZ3 LYS 13 -0.522 2.503 -5.942 111 H HIS 14 H HIS 14 1.754 -1.881 -0.128 112 HA HIS 14 HA HIS 14 2.702 -3.906 0.570 113 HB2 HIS 14 HB2 HIS 14 1.970 -4.426 -1.836 114 HB3 HIS 14 HB3 HIS 14 3.656 -4.287 -2.313 115 HD2 HIS 14 HD2 HIS 14 4.107 -6.895 -2.784 116 HE1 HIS 14 HE1 HIS 14 3.062 -8.437 0.938 117 HE2 HIS 14 HE2 HIS 14 4.093 -9.111 -1.321 118 H LEU 15 H LEU 15 4.109 -2.196 1.699 119 HA LEU 15 HA LEU 15 6.155 -1.520 2.573 120 HB2 LEU 15 HB2 LEU 15 7.225 -4.254 1.653 121 HB3 LEU 15 HB3 LEU 15 7.962 -3.180 2.808 122 HG LEU 15 HG LEU 15 5.918 -3.530 4.396 123 HD11 LEU 15 HD11 LEU 15 4.700 -5.838 3.981 124 HD12 LEU 15 HD12 LEU 15 5.370 -5.875 2.347 125 HD13 LEU 15 HD13 LEU 15 4.215 -4.619 2.809 126 HD21 LEU 15 HD21 LEU 15 6.922 -5.801 5.142 127 HD22 LEU 15 HD22 LEU 15 8.213 -4.684 4.670 128 HD23 LEU 15 HD23 LEU 15 7.722 -5.982 3.575 129 H ASN 16 H ASN 16 5.617 -0.432 0.060 130 HA ASN 16 HA ASN 16 6.569 0.674 -1.739 131 HB2 ASN 16 HB2 ASN 16 7.446 1.792 0.198 132 HB3 ASN 16 HB3 ASN 16 8.903 0.906 0.081 133 HD21 ASN 16 HD21 ASN 16 8.438 4.220 -2.061 134 HD22 ASN 16 HD22 ASN 16 7.302 3.320 -0.887 135 H GLU 17 H GLU 17 6.278 -1.452 -2.937 136 HA GLU 17 HA GLU 17 6.786 -3.327 -3.952 137 HB2 GLU 17 HB2 GLU 17 8.854 -1.500 -5.054 138 HB3 GLU 17 HB3 GLU 17 8.221 -2.980 -5.766 139 HG2 GLU 17 HG2 GLU 17 5.885 -2.079 -5.741 140 HG3 GLU 17 HG3 GLU 17 6.462 -0.605 -5.054 141 HE2 GLU 17 HE2 GLU 17 6.462 -2.597 -7.764 142 H HIS 18 H HIS 18 7.308 -4.499 -1.972 143 HA HIS 18 HA HIS 18 8.459 -5.937 -0.630 144 HB2 HIS 18 HB2 HIS 18 8.411 -7.003 -2.863 145 HB3 HIS 18 HB3 HIS 18 10.048 -6.464 -3.168 146 HD2 HIS 18 HD2 HIS 18 10.042 -9.275 -3.456 147 HE1 HIS 18 HE1 HIS 18 10.631 -10.042 0.597 148 HE2 HIS 18 HE2 HIS 18 10.781 -11.172 -1.713 149 H ALA 19 H ALA 19 9.279 -4.701 0.928 150 HA ALA 19 HA ALA 19 10.868 -4.052 2.464 151 HB1 ALA 19 HB1 ALA 19 13.244 -4.640 2.362 152 HB2 ALA 19 HB2 ALA 19 13.111 -5.107 0.652 153 HB3 ALA 19 HB3 ALA 19 12.237 -6.028 1.900 154 H HIS 20 H HIS 20 10.669 -1.942 2.627 155 HA HIS 20 HA HIS 20 11.535 0.014 0.672 156 HB2 HIS 20 HB2 HIS 20 9.620 0.250 2.346 157 HB3 HIS 20 HB3 HIS 20 10.800 0.563 3.603 158 HD2 HIS 20 HD2 HIS 20 9.052 2.788 3.492 159 HE1 HIS 20 HE1 HIS 20 11.174 4.735 0.485 160 HE2 HIS 20 HE2 HIS 20 9.375 5.150 2.278 161 HXT HIS 20 HXT HIS 20 14.943 0.602 1.634 Start of MODEL 17 1 H1 SER 1 H1 SER 1 1.235 9.801 5.787 2 H2 SER 1 H2 SER 1 1.374 8.524 6.411 3 H3 SER 1 H3 SER 1 0.345 8.964 5.049 4 HA SER 1 HA SER 1 0.086 9.873 7.881 5 HB2 SER 1 HB2 SER 1 1.304 11.455 6.243 6 HB3 SER 1 HB3 SER 1 -0.290 11.655 5.507 7 HG SER 1 HG SER 1 0.346 12.084 8.235 8 H ASP 2 H ASP 2 -1.434 7.720 6.949 9 HA ASP 2 HA ASP 2 -4.171 8.835 7.193 10 HB2 ASP 2 HB2 ASP 2 -3.045 7.268 4.782 11 HB3 ASP 2 HB3 ASP 2 -4.601 6.826 5.312 12 HD2 ASP 2 HD2 ASP 2 -2.721 9.005 3.788 13 H THR 3 H THR 3 -2.913 7.574 9.383 14 HA THR 3 HA THR 3 -2.324 5.407 10.297 15 HB THR 3 HB THR 3 -3.113 7.602 11.267 16 HG1 THR 3 HG1 THR 3 -2.630 5.848 12.542 17 HG21 THR 3 HG21 THR 3 -5.956 6.379 11.222 18 HG22 THR 3 HG22 THR 3 -5.420 7.750 10.238 19 HG23 THR 3 HG23 THR 3 -5.454 7.895 12.011 20 H ARG 4 H ARG 4 -4.682 4.770 11.571 21 HA ARG 4 HA ARG 4 -5.044 1.987 10.612 22 HB2 ARG 4 HB2 ARG 4 -6.366 3.437 13.024 23 HB3 ARG 4 HB3 ARG 4 -6.699 1.781 12.610 24 HG2 ARG 4 HG2 ARG 4 -5.160 1.506 14.248 25 HG3 ARG 4 HG3 ARG 4 -4.198 1.243 12.813 26 HD2 ARG 4 HD2 ARG 4 -3.166 3.589 13.045 27 HD3 ARG 4 HD3 ARG 4 -4.242 3.969 14.380 28 HE ARG 4 HE ARG 4 -2.829 1.545 15.041 29 HH11 ARG 4 HH11 ARG 4 -1.139 1.553 16.371 30 HH12 ARG 4 HH12 ARG 4 -0.186 3.090 16.679 31 HH21 ARG 4 HH21 ARG 4 -0.713 4.912 15.740 32 HH22 ARG 4 HH22 ARG 4 -2.140 4.998 14.591 33 H TYR 5 H TYR 5 -7.237 4.709 11.061 34 HA TYR 5 HA TYR 5 -9.626 3.440 9.994 35 HB2 TYR 5 HB2 TYR 5 -9.841 5.385 11.504 36 HB3 TYR 5 HB3 TYR 5 -9.218 6.396 10.219 37 HD1 TYR 5 HD1 TYR 5 -10.738 7.257 8.511 38 HD2 TYR 5 HD2 TYR 5 -12.080 4.138 11.155 39 HE1 TYR 5 HE1 TYR 5 -13.034 7.544 7.693 40 HE2 TYR 5 HE2 TYR 5 -14.376 4.439 10.331 41 HH TYR 5 HH TYR 5 -15.145 6.868 7.835 42 H ASN 6 H ASN 6 -7.281 5.593 8.385 43 HA ASN 6 HA ASN 6 -8.609 5.042 5.764 44 HB2 ASN 6 HB2 ASN 6 -6.619 7.267 6.348 45 HB3 ASN 6 HB3 ASN 6 -7.283 6.929 4.778 46 HD21 ASN 6 HD21 ASN 6 -10.512 8.413 5.554 47 HD22 ASN 6 HD22 ASN 6 -9.672 7.147 4.526 48 H LYS 7 H LYS 7 -6.461 3.172 7.221 49 HA LYS 7 HA LYS 7 -4.913 1.605 6.448 50 HB2 LYS 7 HB2 LYS 7 -5.463 2.363 3.605 51 HB3 LYS 7 HB3 LYS 7 -4.865 0.858 4.297 52 HG2 LYS 7 HG2 LYS 7 -7.709 1.952 4.477 53 HG3 LYS 7 HG3 LYS 7 -7.155 0.574 3.565 54 HD2 LYS 7 HD2 LYS 7 -7.597 -0.819 5.285 55 HD3 LYS 7 HD3 LYS 7 -6.407 -0.026 6.303 56 HE2 LYS 7 HE2 LYS 7 -8.127 1.634 7.076 57 HE3 LYS 7 HE3 LYS 7 -9.341 0.898 6.025 58 HZ1 LYS 7 HZ1 LYS 7 -9.075 -1.158 7.273 59 HZ2 LYS 7 HZ2 LYS 7 -9.483 0.103 8.292 60 HZ3 LYS 7 HZ3 LYS 7 -7.942 -0.443 8.272 61 H ASP 8 H ASP 8 -3.860 4.707 6.335 62 HA ASP 8 HA ASP 8 -1.600 5.747 5.634 63 HB2 ASP 8 HB2 ASP 8 -1.394 4.893 7.739 64 HB3 ASP 8 HB3 ASP 8 -1.345 3.244 7.184 65 HD2 ASP 8 HD2 ASP 8 0.483 2.458 6.494 66 H PHE 9 H PHE 9 -2.988 4.857 3.491 67 HA PHE 9 HA PHE 9 -2.846 4.338 1.235 68 HB2 PHE 9 HB2 PHE 9 -1.157 6.026 1.539 69 HB3 PHE 9 HB3 PHE 9 0.056 4.778 1.663 70 HD1 PHE 9 HD1 PHE 9 -2.800 5.543 -0.708 71 HD2 PHE 9 HD2 PHE 9 1.376 4.740 -0.272 72 HE1 PHE 9 HE1 PHE 9 -2.467 5.832 -3.218 73 HE2 PHE 9 HE2 PHE 9 1.682 5.084 -2.782 74 HZ PHE 9 HZ PHE 9 -0.243 5.597 -4.165 75 H ILE 10 H ILE 10 -3.160 1.631 2.978 76 HA ILE 10 HA ILE 10 -2.461 -0.452 3.234 77 HB ILE 10 HB ILE 10 -2.654 0.179 0.376 78 HG12 ILE 10 HG12 ILE 10 -4.734 -1.374 1.806 79 HG13 ILE 10 HG13 ILE 10 -4.570 0.283 2.301 80 HG21 ILE 10 HG21 ILE 10 -3.162 -2.271 -0.125 81 HG22 ILE 10 HG22 ILE 10 -2.583 -2.687 1.508 82 HG23 ILE 10 HG23 ILE 10 -1.468 -2.009 0.296 83 HD11 ILE 10 HD11 ILE 10 -5.110 -0.481 -0.595 84 HD12 ILE 10 HD12 ILE 10 -6.265 0.213 0.593 85 HD13 ILE 10 HD13 ILE 10 -4.867 1.172 0.053 86 H ASN 11 H ASN 11 -0.647 0.122 4.481 87 HA ASN 11 HA ASN 11 1.631 0.068 5.164 88 HB2 ASN 11 HB2 ASN 11 0.842 -2.268 4.715 89 HB3 ASN 11 HB3 ASN 11 1.738 -2.181 3.227 90 HD21 ASN 11 HD21 ASN 11 3.769 -2.676 6.785 91 HD22 ASN 11 HD22 ASN 11 2.003 -2.173 6.730 92 H ASN 12 H ASN 12 1.185 2.035 2.582 93 HA ASN 12 HA ASN 12 2.459 3.250 1.177 94 HB2 ASN 12 HB2 ASN 12 3.620 3.768 3.220 95 HB3 ASN 12 HB3 ASN 12 4.731 2.515 2.931 96 HD21 ASN 12 HD21 ASN 12 5.302 6.119 1.333 97 HD22 ASN 12 HD22 ASN 12 3.918 5.413 2.359 98 H LYS 13 H LYS 13 1.559 1.335 -0.118 99 HA LYS 13 HA LYS 13 1.731 -0.081 -1.938 100 HB2 LYS 13 HB2 LYS 13 4.421 1.277 -2.452 101 HB3 LYS 13 HB3 LYS 13 3.607 0.235 -3.596 102 HG2 LYS 13 HG2 LYS 13 2.565 2.926 -2.577 103 HG3 LYS 13 HG3 LYS 13 3.324 2.644 -4.126 104 HD2 LYS 13 HD2 LYS 13 0.608 1.479 -3.231 105 HD3 LYS 13 HD3 LYS 13 0.844 2.878 -4.263 106 HE2 LYS 13 HE2 LYS 13 1.983 1.422 -6.016 107 HE3 LYS 13 HE3 LYS 13 1.704 -0.001 -5.003 108 HZ1 LYS 13 HZ1 LYS 13 -0.665 0.431 -5.154 109 HZ2 LYS 13 HZ2 LYS 13 0.004 0.276 -6.677 110 HZ3 LYS 13 HZ3 LYS 13 -0.398 1.763 -6.128 111 H HIS 14 H HIS 14 2.170 -1.376 0.353 112 HA HIS 14 HA HIS 14 3.002 -3.375 1.282 113 HB2 HIS 14 HB2 HIS 14 1.900 -4.250 -0.847 114 HB3 HIS 14 HB3 HIS 14 3.487 -4.313 -1.597 115 HD2 HIS 14 HD2 HIS 14 4.555 -6.715 -1.377 116 HE1 HIS 14 HE1 HIS 14 2.998 -7.898 2.294 117 HE2 HIS 14 HE2 HIS 14 4.517 -8.704 0.381 118 H LEU 15 H LEU 15 4.666 -1.771 2.002 119 HA LEU 15 HA LEU 15 6.842 -1.134 2.522 120 HB2 LEU 15 HB2 LEU 15 7.750 -3.943 1.660 121 HB3 LEU 15 HB3 LEU 15 8.585 -2.809 2.684 122 HG LEU 15 HG LEU 15 6.551 -3.081 4.398 123 HD11 LEU 15 HD11 LEU 15 5.563 -5.516 4.252 124 HD12 LEU 15 HD12 LEU 15 6.281 -5.708 2.649 125 HD13 LEU 15 HD13 LEU 15 4.995 -4.528 2.911 126 HD21 LEU 15 HD21 LEU 15 8.628 -5.382 3.819 127 HD22 LEU 15 HD22 LEU 15 7.789 -5.158 5.361 128 HD23 LEU 15 HD23 LEU 15 8.937 -3.938 4.792 129 H ASN 16 H ASN 16 5.989 -0.177 0.026 130 HA ASN 16 HA ASN 16 6.718 0.772 -1.931 131 HB2 ASN 16 HB2 ASN 16 7.967 1.909 -0.239 132 HB3 ASN 16 HB3 ASN 16 9.329 0.917 -0.517 133 HD21 ASN 16 HD21 ASN 16 8.737 4.143 -2.769 134 HD22 ASN 16 HD22 ASN 16 7.759 3.394 -1.371 135 H GLU 17 H GLU 17 6.083 -1.397 -2.890 136 HA GLU 17 HA GLU 17 6.327 -3.435 -3.778 137 HB2 GLU 17 HB2 GLU 17 7.897 -1.623 -5.539 138 HB3 GLU 17 HB3 GLU 17 7.187 -3.171 -5.977 139 HG2 GLU 17 HG2 GLU 17 4.894 -2.375 -5.339 140 HG3 GLU 17 HG3 GLU 17 5.547 -0.835 -4.910 141 HE2 GLU 17 HE2 GLU 17 4.934 -2.994 -7.417 142 H HIS 18 H HIS 18 7.492 -4.379 -1.920 143 HA HIS 18 HA HIS 18 9.140 -5.606 -0.851 144 HB2 HIS 18 HB2 HIS 18 8.330 -6.980 -2.774 145 HB3 HIS 18 HB3 HIS 18 9.734 -6.504 -3.703 146 HD2 HIS 18 HD2 HIS 18 9.740 -9.329 -3.588 147 HE1 HIS 18 HE1 HIS 18 11.732 -9.523 0.066 148 HE2 HIS 18 HE2 HIS 18 11.109 -10.968 -1.972 149 H ALA 19 H ALA 19 10.265 -3.741 -0.040 150 HA ALA 19 HA ALA 19 13.096 -3.536 -0.931 151 HB1 ALA 19 HB1 ALA 19 11.949 -1.725 -2.206 152 HB2 ALA 19 HB2 ALA 19 13.037 -1.061 -0.974 153 HB3 ALA 19 HB3 ALA 19 11.280 -1.070 -0.689 154 H HIS 20 H HIS 20 12.647 -1.296 1.055 155 HA HIS 20 HA HIS 20 13.775 -2.607 3.382 156 HB2 HIS 20 HB2 HIS 20 14.132 -0.164 2.693 157 HB3 HIS 20 HB3 HIS 20 12.583 0.221 3.412 158 HD2 HIS 20 HD2 HIS 20 14.506 1.824 4.706 159 HE1 HIS 20 HE1 HIS 20 15.586 -1.085 7.484 160 HE2 HIS 20 HE2 HIS 20 15.761 1.446 7.039 161 HXT HIS 20 HXT HIS 20 10.926 -3.597 5.320 Start of MODEL 18 1 H1 SER 1 H1 SER 1 -5.904 -0.104 7.892 2 H2 SER 1 H2 SER 1 -6.163 1.300 7.929 3 H3 SER 1 H3 SER 1 -5.907 0.202 9.287 4 HA SER 1 HA SER 1 -3.657 0.060 8.958 5 HB2 SER 1 HB2 SER 1 -4.425 -1.778 7.901 6 HB3 SER 1 HB3 SER 1 -5.078 -0.859 6.555 7 HG SER 1 HG SER 1 -2.890 -0.436 5.920 8 H ASP 2 H ASP 2 -3.862 2.397 9.260 9 HA ASP 2 HA ASP 2 -1.735 3.648 7.604 10 HB2 ASP 2 HB2 ASP 2 -4.192 4.242 6.617 11 HB3 ASP 2 HB3 ASP 2 -4.446 5.118 8.100 12 HD2 ASP 2 HD2 ASP 2 -2.984 7.978 6.953 13 H THR 3 H THR 3 -1.771 2.860 10.353 14 HA THR 3 HA THR 3 -2.084 4.726 12.395 15 HB THR 3 HB THR 3 -1.559 2.433 12.781 16 HG1 THR 3 HG1 THR 3 0.286 4.203 13.974 17 HG21 THR 3 HG21 THR 3 0.392 2.134 11.122 18 HG22 THR 3 HG22 THR 3 0.626 1.429 12.743 19 HG23 THR 3 HG23 THR 3 1.431 2.956 12.306 20 H ARG 4 H ARG 4 1.263 4.479 11.277 21 HA ARG 4 HA ARG 4 1.760 7.252 12.057 22 HB2 ARG 4 HB2 ARG 4 3.677 5.522 10.352 23 HB3 ARG 4 HB3 ARG 4 4.120 6.928 11.267 24 HG2 ARG 4 HG2 ARG 4 3.410 4.135 12.309 25 HG3 ARG 4 HG3 ARG 4 4.954 4.918 12.310 26 HD2 ARG 4 HD2 ARG 4 3.991 6.685 14.031 27 HD3 ARG 4 HD3 ARG 4 2.530 5.742 14.130 28 HE ARG 4 HE ARG 4 5.232 5.063 15.182 29 HH11 ARG 4 HH11 ARG 4 2.240 2.435 15.800 30 HH12 ARG 4 HH12 ARG 4 1.979 3.781 14.582 31 HH21 ARG 4 HH21 ARG 4 5.430 3.455 16.586 32 HH22 ARG 4 HH22 ARG 4 4.061 2.265 16.856 33 H TYR 5 H TYR 5 2.142 5.666 8.941 34 HA TYR 5 HA TYR 5 0.853 7.749 7.388 35 HB2 TYR 5 HB2 TYR 5 3.010 8.912 7.793 36 HB3 TYR 5 HB3 TYR 5 3.817 7.615 6.964 37 HD1 TYR 5 HD1 TYR 5 1.325 10.386 6.515 38 HD2 TYR 5 HD2 TYR 5 3.848 7.552 4.482 39 HE1 TYR 5 HE1 TYR 5 0.903 11.527 4.380 40 HE2 TYR 5 HE2 TYR 5 3.410 8.697 2.355 41 HH TYR 5 HH TYR 5 1.303 11.570 2.196 42 H ASN 6 H ASN 6 -0.143 5.296 7.337 43 HA ASN 6 HA ASN 6 -0.704 3.549 5.856 44 HB2 ASN 6 HB2 ASN 6 1.567 4.334 3.993 45 HB3 ASN 6 HB3 ASN 6 0.454 3.036 3.730 46 HD21 ASN 6 HD21 ASN 6 -2.169 5.203 2.561 47 HD22 ASN 6 HD22 ASN 6 -1.748 3.548 3.238 48 H LYS 7 H LYS 7 0.403 2.858 8.222 49 HA LYS 7 HA LYS 7 1.682 1.188 9.354 50 HB2 LYS 7 HB2 LYS 7 1.495 -0.361 6.827 51 HB3 LYS 7 HB3 LYS 7 1.879 -0.975 8.417 52 HG2 LYS 7 HG2 LYS 7 -0.828 0.137 7.556 53 HG3 LYS 7 HG3 LYS 7 -0.404 -1.551 7.718 54 HD2 LYS 7 HD2 LYS 7 -0.623 0.495 10.003 55 HD3 LYS 7 HD3 LYS 7 -1.770 -0.769 9.605 56 HE2 LYS 7 HE2 LYS 7 -0.029 -2.548 10.161 57 HE3 LYS 7 HE3 LYS 7 1.107 -1.272 10.626 58 HZ1 LYS 7 HZ1 LYS 7 -0.067 -2.134 12.513 59 HZ2 LYS 7 HZ2 LYS 7 -0.498 -0.535 12.293 60 HZ3 LYS 7 HZ3 LYS 7 -1.550 -1.713 11.869 61 H ASP 8 H ASP 8 3.173 3.325 8.392 62 HA ASP 8 HA ASP 8 5.574 3.933 8.001 63 HB2 ASP 8 HB2 ASP 8 5.186 4.011 10.263 64 HB3 ASP 8 HB3 ASP 8 5.181 2.273 10.420 65 HD2 ASP 8 HD2 ASP 8 8.645 4.444 10.234 66 H PHE 9 H PHE 9 5.009 2.613 6.003 67 HA PHE 9 HA PHE 9 6.020 1.833 4.240 68 HB2 PHE 9 HB2 PHE 9 8.044 2.434 5.423 69 HB3 PHE 9 HB3 PHE 9 8.210 0.745 5.867 70 HD1 PHE 9 HD1 PHE 9 7.683 2.927 2.850 71 HD2 PHE 9 HD2 PHE 9 9.736 -0.457 4.459 72 HE1 PHE 9 HE1 PHE 9 9.070 2.740 0.719 73 HE2 PHE 9 HE2 PHE 9 11.118 -0.614 2.315 74 HZ PHE 9 HZ PHE 9 10.701 0.957 0.513 75 H ILE 10 H ILE 10 4.392 -0.279 6.644 76 HA ILE 10 HA ILE 10 4.720 -2.542 4.857 77 HB ILE 10 HB ILE 10 2.707 -2.263 6.972 78 HG12 ILE 10 HG12 ILE 10 5.257 -3.750 7.342 79 HG13 ILE 10 HG13 ILE 10 5.303 -2.037 7.615 80 HG21 ILE 10 HG21 ILE 10 2.134 -4.119 5.440 81 HG22 ILE 10 HG22 ILE 10 2.626 -4.757 7.017 82 HG23 ILE 10 HG23 ILE 10 3.762 -4.809 5.643 83 HD11 ILE 10 HD11 ILE 10 3.426 -3.896 9.168 84 HD12 ILE 10 HD12 ILE 10 3.558 -2.123 9.349 85 HD13 ILE 10 HD13 ILE 10 4.947 -3.148 9.757 86 H ASN 11 H ASN 11 2.020 -0.869 5.470 87 HA ASN 11 HA ASN 11 0.621 -1.323 3.029 88 HB2 ASN 11 HB2 ASN 11 -0.489 -0.613 5.152 89 HB3 ASN 11 HB3 ASN 11 -0.030 1.015 4.757 90 HD21 ASN 11 HD21 ASN 11 -3.183 -0.685 2.735 91 HD22 ASN 11 HD22 ASN 11 -1.994 -1.700 3.697 92 H ASN 12 H ASN 12 3.290 1.112 3.386 93 HA ASN 12 HA ASN 12 2.693 2.633 1.046 94 HB2 ASN 12 HB2 ASN 12 5.413 2.359 2.233 95 HB3 ASN 12 HB3 ASN 12 4.908 3.420 1.046 96 HD21 ASN 12 HD21 ASN 12 3.824 5.882 3.188 97 HD22 ASN 12 HD22 ASN 12 4.164 5.054 1.552 98 H LYS 13 H LYS 13 2.308 0.203 0.517 99 HA LYS 13 HA LYS 13 1.958 -1.122 -1.303 100 HB2 LYS 13 HB2 LYS 13 3.820 0.720 -2.835 101 HB3 LYS 13 HB3 LYS 13 3.075 -0.718 -3.534 102 HG2 LYS 13 HG2 LYS 13 1.450 0.852 -4.065 103 HG3 LYS 13 HG3 LYS 13 0.795 0.119 -2.618 104 HD2 LYS 13 HD2 LYS 13 2.297 2.359 -1.646 105 HD3 LYS 13 HD3 LYS 13 1.618 2.926 -3.156 106 HE2 LYS 13 HE2 LYS 13 -0.705 2.256 -2.353 107 HE3 LYS 13 HE3 LYS 13 -0.002 1.617 -0.863 108 HZ1 LYS 13 HZ1 LYS 13 0.135 4.444 -1.722 109 HZ2 LYS 13 HZ2 LYS 13 -0.843 3.820 -0.519 110 HZ3 LYS 13 HZ3 LYS 13 0.779 3.825 -0.309 111 H HIS 14 H HIS 14 2.900 -2.354 0.503 112 HA HIS 14 HA HIS 14 4.115 -4.216 1.252 113 HB2 HIS 14 HB2 HIS 14 4.395 -4.899 -1.734 114 HB3 HIS 14 HB3 HIS 14 4.804 -5.977 -0.420 115 HD2 HIS 14 HD2 HIS 14 2.717 -6.848 1.246 116 HE1 HIS 14 HE1 HIS 14 -0.268 -6.170 -1.574 117 HE2 HIS 14 HE2 HIS 14 0.188 -7.390 0.645 118 H LEU 15 H LEU 15 5.456 -2.122 1.694 119 HA LEU 15 HA LEU 15 7.558 -1.054 1.929 120 HB2 LEU 15 HB2 LEU 15 8.656 -3.919 1.562 121 HB3 LEU 15 HB3 LEU 15 9.551 -2.558 2.153 122 HG LEU 15 HG LEU 15 7.927 -2.413 4.210 123 HD11 LEU 15 HD11 LEU 15 7.133 -5.276 3.136 124 HD12 LEU 15 HD12 LEU 15 6.799 -4.714 4.777 125 HD13 LEU 15 HD13 LEU 15 6.013 -3.939 3.408 126 HD21 LEU 15 HD21 LEU 15 9.692 -4.987 3.753 127 HD22 LEU 15 HD22 LEU 15 10.307 -3.417 4.280 128 HD23 LEU 15 HD23 LEU 15 9.234 -4.348 5.336 129 H ASN 16 H ASN 16 6.484 -0.449 -0.440 130 HA ASN 16 HA ASN 16 6.909 0.244 -2.613 131 HB2 ASN 16 HB2 ASN 16 8.175 1.729 -1.228 132 HB3 ASN 16 HB3 ASN 16 9.603 0.828 -1.510 133 HD21 ASN 16 HD21 ASN 16 8.511 3.640 -4.088 134 HD22 ASN 16 HD22 ASN 16 7.715 3.001 -2.529 135 H GLU 17 H GLU 17 6.456 -2.073 -3.319 136 HA GLU 17 HA GLU 17 6.866 -4.142 -4.041 137 HB2 GLU 17 HB2 GLU 17 8.232 -2.399 -6.024 138 HB3 GLU 17 HB3 GLU 17 7.639 -4.036 -6.271 139 HG2 GLU 17 HG2 GLU 17 5.313 -3.368 -5.647 140 HG3 GLU 17 HG3 GLU 17 5.835 -1.740 -5.403 141 HE2 GLU 17 HE2 GLU 17 6.514 -0.568 -7.084 142 H HIS 18 H HIS 18 8.181 -4.743 -2.120 143 HA HIS 18 HA HIS 18 9.972 -5.667 -0.980 144 HB2 HIS 18 HB2 HIS 18 9.161 -7.367 -2.633 145 HB3 HIS 18 HB3 HIS 18 10.479 -6.949 -3.702 146 HD2 HIS 18 HD2 HIS 18 10.694 -9.716 -3.177 147 HE1 HIS 18 HE1 HIS 18 12.863 -9.235 0.347 148 HE2 HIS 18 HE2 HIS 18 12.252 -11.004 -1.420 149 H ALA 19 H ALA 19 11.104 -3.733 -0.462 150 HA ALA 19 HA ALA 19 13.186 -2.890 0.047 151 HB1 ALA 19 HB1 ALA 19 14.540 -4.761 -0.880 152 HB2 ALA 19 HB2 ALA 19 14.527 -3.986 -2.486 153 HB3 ALA 19 HB3 ALA 19 15.293 -3.167 -1.108 154 H HIS 20 H HIS 20 13.237 -0.854 -0.075 155 HA HIS 20 HA HIS 20 11.940 0.866 -1.879 156 HB2 HIS 20 HB2 HIS 20 12.902 1.262 0.559 157 HB3 HIS 20 HB3 HIS 20 14.361 1.775 -0.218 158 HD2 HIS 20 HD2 HIS 20 13.398 3.965 1.296 159 HE1 HIS 20 HE1 HIS 20 10.566 5.216 -1.489 160 HE2 HIS 20 HE2 HIS 20 11.770 5.987 0.653 161 HXT HIS 20 HXT HIS 20 14.072 1.681 -4.632 Start of MODEL 19 1 H1 SER 1 H1 SER 1 -0.882 11.742 11.553 2 H2 SER 1 H2 SER 1 -0.188 10.904 12.478 3 H3 SER 1 H3 SER 1 -0.506 10.605 10.777 4 HA SER 1 HA SER 1 -2.476 10.986 12.996 5 HB2 SER 1 HB2 SER 1 -2.298 12.800 11.251 6 HB3 SER 1 HB3 SER 1 -2.892 11.596 10.097 7 HG SER 1 HG SER 1 -4.193 12.402 12.482 8 H ASP 2 H ASP 2 -1.366 8.438 12.475 9 HA ASP 2 HA ASP 2 -1.987 6.225 12.586 10 HB2 ASP 2 HB2 ASP 2 -4.113 7.077 13.886 11 HB3 ASP 2 HB3 ASP 2 -4.867 7.237 12.339 12 HD2 ASP 2 HD2 ASP 2 -5.732 5.580 11.481 13 H THR 3 H THR 3 -0.809 6.122 10.808 14 HA THR 3 HA THR 3 -0.199 5.796 8.461 15 HB THR 3 HB THR 3 -0.559 3.715 9.361 16 HG1 THR 3 HG1 THR 3 -1.665 3.932 6.780 17 HG21 THR 3 HG21 THR 3 -2.829 3.599 10.179 18 HG22 THR 3 HG22 THR 3 -2.641 2.354 8.926 19 HG23 THR 3 HG23 THR 3 -3.508 3.881 8.560 20 H ARG 4 H ARG 4 -1.030 8.258 8.043 21 HA ARG 4 HA ARG 4 -2.054 9.691 6.695 22 HB2 ARG 4 HB2 ARG 4 -2.305 7.353 4.693 23 HB3 ARG 4 HB3 ARG 4 -2.510 9.025 4.264 24 HG2 ARG 4 HG2 ARG 4 0.104 7.733 5.245 25 HG3 ARG 4 HG3 ARG 4 -0.327 8.082 3.599 26 HD2 ARG 4 HD2 ARG 4 -0.380 10.660 4.181 27 HD3 ARG 4 HD3 ARG 4 0.146 10.264 5.792 28 HE ARG 4 HE ARG 4 2.304 9.749 5.060 29 HH11 ARG 4 HH11 ARG 4 0.257 10.290 2.210 30 HH12 ARG 4 HH12 ARG 4 1.729 10.413 1.121 31 HH21 ARG 4 HH21 ARG 4 3.680 10.216 1.911 32 HH22 ARG 4 HH22 ARG 4 3.956 9.916 3.701 33 H TYR 5 H TYR 5 -3.742 8.692 8.625 34 HA TYR 5 HA TYR 5 -5.902 8.670 9.357 35 HB2 TYR 5 HB2 TYR 5 -5.635 10.994 8.441 36 HB3 TYR 5 HB3 TYR 5 -6.439 10.423 7.013 37 HD1 TYR 5 HD1 TYR 5 -6.888 10.688 10.766 38 HD2 TYR 5 HD2 TYR 5 -8.869 10.722 6.944 39 HE1 TYR 5 HE1 TYR 5 -8.998 11.317 11.856 40 HE2 TYR 5 HE2 TYR 5 -10.971 11.351 8.048 41 HH TYR 5 HH TYR 5 -11.983 11.814 9.969 42 H ASN 6 H ASN 6 -5.208 6.427 7.752 43 HA ASN 6 HA ASN 6 -7.633 4.965 7.614 44 HB2 ASN 6 HB2 ASN 6 -6.851 5.951 4.778 45 HB3 ASN 6 HB3 ASN 6 -7.647 4.437 4.985 46 HD21 ASN 6 HD21 ASN 6 -10.895 5.880 5.772 47 HD22 ASN 6 HD22 ASN 6 -9.793 4.486 6.226 48 H LYS 7 H LYS 7 -4.887 5.052 5.298 49 HA LYS 7 HA LYS 7 -3.266 3.020 6.237 50 HB2 LYS 7 HB2 LYS 7 -3.458 1.320 4.729 51 HB3 LYS 7 HB3 LYS 7 -4.609 1.369 6.040 52 HG2 LYS 7 HG2 LYS 7 -5.741 0.668 4.022 53 HG3 LYS 7 HG3 LYS 7 -6.417 2.177 4.616 54 HD2 LYS 7 HD2 LYS 7 -4.097 2.623 2.803 55 HD3 LYS 7 HD3 LYS 7 -5.322 1.672 2.020 56 HE2 LYS 7 HE2 LYS 7 -5.999 4.204 3.564 57 HE3 LYS 7 HE3 LYS 7 -5.230 4.344 2.015 58 HZ1 LYS 7 HZ1 LYS 7 -7.847 3.008 2.495 59 HZ2 LYS 7 HZ2 LYS 7 -7.637 4.506 1.786 60 HZ3 LYS 7 HZ3 LYS 7 -7.121 3.168 0.998 61 H ASP 8 H ASP 8 -1.232 4.256 5.459 62 HA ASP 8 HA ASP 8 -1.114 6.296 3.644 63 HB2 ASP 8 HB2 ASP 8 0.780 5.416 4.965 64 HB3 ASP 8 HB3 ASP 8 0.888 4.060 3.850 65 HD2 ASP 8 HD2 ASP 8 1.155 4.667 1.630 66 H PHE 9 H PHE 9 -0.679 3.035 2.755 67 HA PHE 9 HA PHE 9 -2.608 2.817 0.608 68 HB2 PHE 9 HB2 PHE 9 0.117 3.653 -0.027 69 HB3 PHE 9 HB3 PHE 9 -0.093 2.096 -0.683 70 HD1 PHE 9 HD1 PHE 9 -0.446 5.451 -1.475 71 HD2 PHE 9 HD2 PHE 9 -2.396 1.688 -2.029 72 HE1 PHE 9 HE1 PHE 9 -1.603 6.340 -3.562 73 HE2 PHE 9 HE2 PHE 9 -3.543 2.609 -4.115 74 HZ PHE 9 HZ PHE 9 -3.105 4.894 -4.808 75 H ILE 10 H ILE 10 -2.431 0.954 3.217 76 HA ILE 10 HA ILE 10 -1.594 -0.801 4.219 77 HB ILE 10 HB ILE 10 -2.326 -1.478 1.464 78 HG12 ILE 10 HG12 ILE 10 -3.987 -2.247 3.786 79 HG13 ILE 10 HG13 ILE 10 -3.838 -0.532 3.536 80 HG21 ILE 10 HG21 ILE 10 -0.962 -3.459 2.131 81 HG22 ILE 10 HG22 ILE 10 -2.677 -3.895 2.118 82 HG23 ILE 10 HG23 ILE 10 -1.854 -3.576 3.667 83 HD11 ILE 10 HD11 ILE 10 -4.854 -2.433 1.363 84 HD12 ILE 10 HD12 ILE 10 -5.823 -1.295 2.355 85 HD13 ILE 10 HD13 ILE 10 -4.620 -0.667 1.204 86 H ASN 11 H ASN 11 0.288 -0.356 5.026 87 HA ASN 11 HA ASN 11 2.608 -0.236 5.421 88 HB2 ASN 11 HB2 ASN 11 1.963 -2.645 5.213 89 HB3 ASN 11 HB3 ASN 11 2.711 -2.599 3.643 90 HD21 ASN 11 HD21 ASN 11 5.078 -2.676 7.023 91 HD22 ASN 11 HD22 ASN 11 3.265 -2.395 7.095 92 H ASN 12 H ASN 12 1.719 1.589 2.880 93 HA ASN 12 HA ASN 12 2.737 2.862 1.358 94 HB2 ASN 12 HB2 ASN 12 4.182 3.431 3.161 95 HB3 ASN 12 HB3 ASN 12 5.266 2.193 2.739 96 HD21 ASN 12 HD21 ASN 12 5.557 5.784 1.044 97 HD22 ASN 12 HD22 ASN 12 4.340 5.067 2.262 98 H LYS 13 H LYS 13 1.679 1.064 0.130 99 HA LYS 13 HA LYS 13 1.579 -0.245 -1.780 100 HB2 LYS 13 HB2 LYS 13 4.255 1.025 -2.535 101 HB3 LYS 13 HB3 LYS 13 3.253 0.101 -3.627 102 HG2 LYS 13 HG2 LYS 13 2.461 2.770 -2.328 103 HG3 LYS 13 HG3 LYS 13 3.075 2.576 -3.954 104 HD2 LYS 13 HD2 LYS 13 0.422 1.378 -2.933 105 HD3 LYS 13 HD3 LYS 13 0.587 2.906 -3.784 106 HE2 LYS 13 HE2 LYS 13 1.515 1.683 -5.821 107 HE3 LYS 13 HE3 LYS 13 1.294 0.141 -4.979 108 HZ1 LYS 13 HZ1 LYS 13 -1.065 0.628 -4.836 109 HZ2 LYS 13 HZ2 LYS 13 -0.855 2.073 -5.649 110 HZ3 LYS 13 HZ3 LYS 13 -0.551 0.667 -6.425 111 H HIS 14 H HIS 14 2.152 -1.687 0.327 112 HA HIS 14 HA HIS 14 2.992 -3.743 1.106 113 HB2 HIS 14 HB2 HIS 14 3.024 -4.452 -1.885 114 HB3 HIS 14 HB3 HIS 14 3.290 -5.606 -0.600 115 HD2 HIS 14 HD2 HIS 14 1.193 -6.343 0.983 116 HE1 HIS 14 HE1 HIS 14 -1.800 -4.608 -1.330 117 HE2 HIS 14 HE2 HIS 14 -1.435 -6.256 0.611 118 H LEU 15 H LEU 15 4.775 -2.315 1.824 119 HA LEU 15 HA LEU 15 7.022 -1.811 2.174 120 HB2 LEU 15 HB2 LEU 15 7.517 -4.626 0.968 121 HB3 LEU 15 HB3 LEU 15 8.696 -3.693 1.823 122 HG LEU 15 HG LEU 15 7.170 -3.811 3.966 123 HD11 LEU 15 HD11 LEU 15 5.813 -6.053 2.201 124 HD12 LEU 15 HD12 LEU 15 4.987 -4.698 2.969 125 HD13 LEU 15 HD13 LEU 15 5.661 -5.986 3.960 126 HD21 LEU 15 HD21 LEU 15 8.110 -6.185 4.439 127 HD22 LEU 15 HD22 LEU 15 9.317 -5.173 3.627 128 HD23 LEU 15 HD23 LEU 15 8.443 -6.405 2.717 129 H ASN 16 H ASN 16 5.951 -0.709 -0.229 130 HA ASN 16 HA ASN 16 6.547 0.265 -2.264 131 HB2 ASN 16 HB2 ASN 16 7.800 1.448 -0.570 132 HB3 ASN 16 HB3 ASN 16 9.196 0.535 -0.932 133 HD21 ASN 16 HD21 ASN 16 8.318 3.758 -3.094 134 HD22 ASN 16 HD22 ASN 16 7.448 2.929 -1.667 135 H GLU 17 H GLU 17 6.022 -1.954 -3.241 136 HA GLU 17 HA GLU 17 6.312 -3.865 -4.239 137 HB2 GLU 17 HB2 GLU 17 8.253 -2.218 -5.768 138 HB3 GLU 17 HB3 GLU 17 7.431 -3.692 -6.271 139 HG2 GLU 17 HG2 GLU 17 5.188 -2.660 -5.932 140 HG3 GLU 17 HG3 GLU 17 5.931 -1.183 -5.435 141 HE2 GLU 17 HE2 GLU 17 6.804 -0.083 -8.619 142 H HIS 18 H HIS 18 7.695 -4.184 -1.840 143 HA HIS 18 HA HIS 18 9.905 -6.054 -2.513 144 HB2 HIS 18 HB2 HIS 18 10.476 -4.062 -1.172 145 HB3 HIS 18 HB3 HIS 18 9.565 -4.764 0.137 146 HD2 HIS 18 HD2 HIS 18 12.210 -4.429 1.065 147 HE1 HIS 18 HE1 HIS 18 13.241 -8.327 0.009 148 HE2 HIS 18 HE2 HIS 18 13.980 -6.383 1.528 149 H ALA 19 H ALA 19 8.504 -6.262 0.289 150 HA ALA 19 HA ALA 19 7.053 -7.838 1.502 151 HB1 ALA 19 HB1 ALA 19 5.474 -9.360 0.424 152 HB2 ALA 19 HB2 ALA 19 6.157 -9.026 -1.182 153 HB3 ALA 19 HB3 ALA 19 5.337 -7.732 -0.275 154 H HIS 20 H HIS 20 9.175 -8.343 2.225 155 HA HIS 20 HA HIS 20 10.704 -10.553 1.145 156 HB2 HIS 20 HB2 HIS 20 11.469 -8.461 2.568 157 HB3 HIS 20 HB3 HIS 20 11.087 -9.435 3.967 158 HD2 HIS 20 HD2 HIS 20 13.842 -8.829 4.093 159 HE1 HIS 20 HE1 HIS 20 15.051 -11.811 1.454 160 HE2 HIS 20 HE2 HIS 20 15.978 -10.162 3.200 161 HXT HIS 20 HXT HIS 20 9.421 -13.399 2.892 Start of MODEL 20 1 H1 SER 1 H1 SER 1 2.413 -1.010 18.198 2 H2 SER 1 H2 SER 1 3.007 -0.973 19.497 3 H3 SER 1 H3 SER 1 1.842 -2.135 18.870 4 HA SER 1 HA SER 1 4.672 -1.727 18.001 5 HB2 SER 1 HB2 SER 1 4.084 -3.872 19.190 6 HB3 SER 1 HB3 SER 1 3.078 -4.241 17.778 7 HG SER 1 HG SER 1 4.941 -3.996 16.483 8 H ASP 2 H ASP 2 2.611 -0.098 16.959 9 HA ASP 2 HA ASP 2 2.316 -0.970 14.149 10 HB2 ASP 2 HB2 ASP 2 0.522 0.982 14.197 11 HB3 ASP 2 HB3 ASP 2 0.224 -0.136 15.508 12 HD2 ASP 2 HD2 ASP 2 -0.812 1.173 16.581 13 H THR 3 H THR 3 4.790 0.153 15.080 14 HA THR 3 HA THR 3 6.476 1.629 14.752 15 HB THR 3 HB THR 3 6.900 0.178 13.124 16 HG1 THR 3 HG1 THR 3 7.961 1.479 11.610 17 HG21 THR 3 HG21 THR 3 4.882 -0.053 11.840 18 HG22 THR 3 HG22 THR 3 6.174 0.412 10.712 19 HG23 THR 3 HG23 THR 3 4.969 1.626 11.260 20 H ARG 4 H ARG 4 3.990 3.001 12.776 21 HA ARG 4 HA ARG 4 4.239 5.502 14.165 22 HB2 ARG 4 HB2 ARG 4 4.772 7.117 12.146 23 HB3 ARG 4 HB3 ARG 4 6.103 6.078 12.514 24 HG2 ARG 4 HG2 ARG 4 5.992 6.222 10.227 25 HG3 ARG 4 HG3 ARG 4 5.545 4.586 10.612 26 HD2 ARG 4 HD2 ARG 4 3.175 4.949 10.104 27 HD3 ARG 4 HD3 ARG 4 3.273 6.680 10.197 28 HE ARG 4 HE ARG 4 3.940 5.006 7.878 29 HH11 ARG 4 HH11 ARG 4 4.363 5.928 5.996 30 HH12 ARG 4 HH12 ARG 4 4.721 7.725 5.882 31 HH21 ARG 4 HH21 ARG 4 4.733 8.950 7.610 32 HH22 ARG 4 HH22 ARG 4 4.386 8.242 9.266 33 H TYR 5 H TYR 5 2.225 3.649 14.038 34 HA TYR 5 HA TYR 5 -0.045 3.402 13.848 35 HB2 TYR 5 HB2 TYR 5 0.075 5.520 15.107 36 HB3 TYR 5 HB3 TYR 5 -0.078 6.364 13.598 37 HD1 TYR 5 HD1 TYR 5 -1.846 3.743 15.695 38 HD2 TYR 5 HD2 TYR 5 -2.335 7.018 12.947 39 HE1 TYR 5 HE1 TYR 5 -4.281 3.654 16.010 40 HE2 TYR 5 HE2 TYR 5 -4.767 6.918 13.271 41 HH TYR 5 HH TYR 5 -6.454 5.906 14.299 42 H ASN 6 H ASN 6 1.383 2.814 11.533 43 HA ASN 6 HA ASN 6 -0.678 2.608 9.521 44 HB2 ASN 6 HB2 ASN 6 1.812 4.282 8.556 45 HB3 ASN 6 HB3 ASN 6 0.597 3.743 7.518 46 HD21 ASN 6 HD21 ASN 6 -1.737 6.409 8.322 47 HD22 ASN 6 HD22 ASN 6 -1.642 4.642 7.833 48 H LYS 7 H LYS 7 2.437 1.440 10.703 49 HA LYS 7 HA LYS 7 3.916 -0.118 9.827 50 HB2 LYS 7 HB2 LYS 7 2.241 -0.624 7.425 51 HB3 LYS 7 HB3 LYS 7 3.531 -1.551 8.172 52 HG2 LYS 7 HG2 LYS 7 0.782 -0.952 9.397 53 HG3 LYS 7 HG3 LYS 7 1.215 -2.457 8.626 54 HD2 LYS 7 HD2 LYS 7 2.388 -3.274 10.423 55 HD3 LYS 7 HD3 LYS 7 3.096 -1.738 10.891 56 HE2 LYS 7 HE2 LYS 7 1.291 -0.979 12.108 57 HE3 LYS 7 HE3 LYS 7 0.115 -2.047 11.327 58 HZ1 LYS 7 HZ1 LYS 7 0.638 -2.829 13.527 59 HZ2 LYS 7 HZ2 LYS 7 1.181 -3.947 12.409 60 HZ3 LYS 7 HZ3 LYS 7 2.261 -2.972 13.156 61 H ASP 8 H ASP 8 5.415 2.054 9.637 62 HA ASP 8 HA ASP 8 5.422 3.895 7.620 63 HB2 ASP 8 HB2 ASP 8 7.121 3.599 9.575 64 HB3 ASP 8 HB3 ASP 8 7.945 2.500 8.484 65 HD2 ASP 8 HD2 ASP 8 7.948 6.517 7.795 66 H PHE 9 H PHE 9 6.634 0.788 7.106 67 HA PHE 9 HA PHE 9 6.266 1.311 4.231 68 HB2 PHE 9 HB2 PHE 9 8.582 0.022 5.653 69 HB3 PHE 9 HB3 PHE 9 8.236 -0.678 4.138 70 HD1 PHE 9 HD1 PHE 9 9.797 2.090 5.819 71 HD2 PHE 9 HD2 PHE 9 8.199 0.888 2.040 72 HE1 PHE 9 HE1 PHE 9 11.003 4.021 4.676 73 HE2 PHE 9 HE2 PHE 9 9.422 2.837 0.926 74 HZ PHE 9 HZ PHE 9 10.774 4.328 2.277 75 H ILE 10 H ILE 10 5.207 -1.412 6.529 76 HA ILE 10 HA ILE 10 4.678 -3.085 4.312 77 HB ILE 10 HB ILE 10 3.068 -3.061 6.783 78 HG12 ILE 10 HG12 ILE 10 5.310 -4.974 6.325 79 HG13 ILE 10 HG13 ILE 10 5.754 -3.393 6.913 80 HG21 ILE 10 HG21 ILE 10 3.411 -5.334 4.764 81 HG22 ILE 10 HG22 ILE 10 1.916 -4.419 5.078 82 HG23 ILE 10 HG23 ILE 10 2.579 -5.474 6.333 83 HD11 ILE 10 HD11 ILE 10 3.818 -5.241 8.416 84 HD12 ILE 10 HD12 ILE 10 4.333 -3.605 8.917 85 HD13 ILE 10 HD13 ILE 10 5.530 -4.912 8.818 86 H ASN 11 H ASN 11 2.757 -0.783 5.503 87 HA ASN 11 HA ASN 11 0.617 -0.920 3.502 88 HB2 ASN 11 HB2 ASN 11 0.241 -0.107 5.880 89 HB3 ASN 11 HB3 ASN 11 1.006 1.383 5.379 90 HD21 ASN 11 HD21 ASN 11 -2.892 0.664 4.244 91 HD22 ASN 11 HD22 ASN 11 -1.806 -0.671 4.886 92 H ASN 12 H ASN 12 3.693 0.651 3.312 93 HA ASN 12 HA ASN 12 2.905 2.706 1.330 94 HB2 ASN 12 HB2 ASN 12 4.607 3.231 3.075 95 HB3 ASN 12 HB3 ASN 12 5.696 2.197 2.240 96 HD21 ASN 12 HD21 ASN 12 5.212 5.949 1.052 97 HD22 ASN 12 HD22 ASN 12 4.349 4.950 2.363 98 H LYS 13 H LYS 13 2.208 0.285 0.658 99 HA LYS 13 HA LYS 13 1.802 -1.017 -1.149 100 HB2 LYS 13 HB2 LYS 13 3.812 0.574 -2.784 101 HB3 LYS 13 HB3 LYS 13 2.603 -0.547 -3.414 102 HG2 LYS 13 HG2 LYS 13 2.070 2.098 -1.948 103 HG3 LYS 13 HG3 LYS 13 1.886 1.837 -3.669 104 HD2 LYS 13 HD2 LYS 13 -0.135 0.558 -3.422 105 HD3 LYS 13 HD3 LYS 13 0.225 0.073 -1.789 106 HE2 LYS 13 HE2 LYS 13 -1.522 1.528 -1.516 107 HE3 LYS 13 HE3 LYS 13 -0.088 2.350 -0.900 108 HZ1 LYS 13 HZ1 LYS 13 -1.457 3.817 -2.240 109 HZ2 LYS 13 HZ2 LYS 13 -1.325 2.819 -3.575 110 HZ3 LYS 13 HZ3 LYS 13 0.004 3.590 -3.019 111 H HIS 14 H HIS 14 2.703 -2.424 0.467 112 HA HIS 14 HA HIS 14 3.876 -4.360 1.063 113 HB2 HIS 14 HB2 HIS 14 4.233 -4.768 -1.963 114 HB3 HIS 14 HB3 HIS 14 4.588 -5.969 -0.745 115 HD2 HIS 14 HD2 HIS 14 2.441 -6.955 0.775 116 HE1 HIS 14 HE1 HIS 14 -0.449 -5.976 -2.053 117 HE2 HIS 14 HE2 HIS 14 -0.075 -7.401 0.057 118 H LEU 15 H LEU 15 5.232 -2.335 1.741 119 HA LEU 15 HA LEU 15 7.363 -1.408 2.193 120 HB2 LEU 15 HB2 LEU 15 8.515 -4.162 1.501 121 HB3 LEU 15 HB3 LEU 15 9.280 -2.871 2.391 122 HG LEU 15 HG LEU 15 7.404 -3.162 4.247 123 HD11 LEU 15 HD11 LEU 15 7.112 -5.893 2.676 124 HD12 LEU 15 HD12 LEU 15 6.532 -5.647 4.324 125 HD13 LEU 15 HD13 LEU 15 5.802 -4.753 2.996 126 HD21 LEU 15 HD21 LEU 15 9.865 -3.900 4.481 127 HD22 LEU 15 HD22 LEU 15 9.517 -5.427 3.660 128 HD23 LEU 15 HD23 LEU 15 8.806 -5.095 5.247 129 H ASN 16 H ASN 16 6.337 -0.632 -0.186 130 HA ASN 16 HA ASN 16 6.852 0.322 -2.235 131 HB2 ASN 16 HB2 ASN 16 7.943 1.700 -0.590 132 HB3 ASN 16 HB3 ASN 16 9.437 0.931 -0.895 133 HD21 ASN 16 HD21 ASN 16 8.262 3.960 -3.182 134 HD22 ASN 16 HD22 ASN 16 7.454 3.092 -1.745 135 H GLU 17 H GLU 17 6.575 -1.944 -3.177 136 HA GLU 17 HA GLU 17 7.114 -3.864 -4.113 137 HB2 GLU 17 HB2 GLU 17 8.678 -1.935 -5.741 138 HB3 GLU 17 HB3 GLU 17 8.122 -3.540 -6.201 139 HG2 GLU 17 HG2 GLU 17 5.734 -2.914 -5.778 140 HG3 GLU 17 HG3 GLU 17 6.233 -1.322 -5.331 141 HE2 GLU 17 HE2 GLU 17 5.984 -3.559 -7.831 142 H HIS 18 H HIS 18 8.180 -4.740 -2.156 143 HA HIS 18 HA HIS 18 9.735 -5.882 -0.989 144 HB2 HIS 18 HB2 HIS 18 9.362 -7.232 -3.018 145 HB3 HIS 18 HB3 HIS 18 10.806 -6.569 -3.745 146 HD2 HIS 18 HD2 HIS 18 11.153 -9.363 -3.742 147 HE1 HIS 18 HE1 HIS 18 12.703 -9.530 0.124 148 HE2 HIS 18 HE2 HIS 18 12.534 -10.912 -2.042 149 H ALA 19 H ALA 19 10.789 -4.499 0.248 150 HA ALA 19 HA ALA 19 13.273 -3.107 -0.610 151 HB1 ALA 19 HB1 ALA 19 11.808 -3.056 2.096 152 HB2 ALA 19 HB2 ALA 19 13.234 -2.077 1.672 153 HB3 ALA 19 HB3 ALA 19 11.712 -1.835 0.800 154 H HIS 20 H HIS 20 14.010 -5.378 -1.073 155 HA HIS 20 HA HIS 20 14.955 -7.141 0.961 156 HB2 HIS 20 HB2 HIS 20 14.534 -7.540 -1.591 157 HB3 HIS 20 HB3 HIS 20 16.178 -7.017 -1.839 158 HD2 HIS 20 HD2 HIS 20 15.989 -9.669 -2.791 159 HE1 HIS 20 HE1 HIS 20 16.361 -11.487 0.935 160 HE2 HIS 20 HE2 HIS 20 16.441 -12.010 -1.584 161 HXT HIS 20 HXT HIS 20 17.180 -5.100 -0.980 Start of MODEL 21 1 H1 SER 1 H1 SER 1 -9.346 -1.819 7.883 2 H2 SER 1 H2 SER 1 -10.001 -2.901 7.219 3 H3 SER 1 H3 SER 1 -8.652 -2.976 8.350 4 HA SER 1 HA SER 1 -11.410 -1.951 8.867 5 HB2 SER 1 HB2 SER 1 -10.853 -4.327 9.687 6 HB3 SER 1 HB3 SER 1 -9.788 -3.509 10.838 7 HG SER 1 HG SER 1 -11.875 -3.860 11.660 8 H ASP 2 H ASP 2 -9.406 -0.215 8.104 9 HA ASP 2 HA ASP 2 -8.421 1.843 8.624 10 HB2 ASP 2 HB2 ASP 2 -10.973 2.073 9.401 11 HB3 ASP 2 HB3 ASP 2 -10.393 1.740 10.997 12 HD2 ASP 2 HD2 ASP 2 -10.213 5.380 9.334 13 H THR 3 H THR 3 -7.053 -0.391 9.673 14 HA THR 3 HA THR 3 -5.950 -0.325 12.205 15 HB THR 3 HB THR 3 -5.502 -2.089 10.718 16 HG1 THR 3 HG1 THR 3 -3.340 -2.388 11.208 17 HG21 THR 3 HG21 THR 3 -3.807 -2.103 8.945 18 HG22 THR 3 HG22 THR 3 -5.062 -0.909 8.549 19 HG23 THR 3 HG23 THR 3 -3.481 -0.364 9.156 20 H ARG 4 H ARG 4 -4.156 1.521 9.738 21 HA ARG 4 HA ARG 4 -2.918 3.150 11.947 22 HB2 ARG 4 HB2 ARG 4 -1.765 2.936 9.082 23 HB3 ARG 4 HB3 ARG 4 -0.968 3.563 10.486 24 HG2 ARG 4 HG2 ARG 4 -1.393 0.690 9.595 25 HG3 ARG 4 HG3 ARG 4 0.088 1.533 9.905 26 HD2 ARG 4 HD2 ARG 4 -0.540 1.502 12.496 27 HD3 ARG 4 HD3 ARG 4 -1.924 0.512 12.078 28 HE ARG 4 HE ARG 4 0.503 -0.634 10.935 29 HH11 ARG 4 HH11 ARG 4 1.341 -2.425 11.776 30 HH12 ARG 4 HH12 ARG 4 0.888 -2.977 13.467 31 HH21 ARG 4 HH21 ARG 4 -0.477 -1.874 14.648 32 HH22 ARG 4 HH22 ARG 4 -1.243 -0.335 14.011 33 H TYR 5 H TYR 5 -5.471 3.712 11.171 34 HA TYR 5 HA TYR 5 -6.815 5.653 10.932 35 HB2 TYR 5 HB2 TYR 5 -5.142 7.026 11.871 36 HB3 TYR 5 HB3 TYR 5 -4.299 7.072 10.360 37 HD1 TYR 5 HD1 TYR 5 -7.650 7.946 11.896 38 HD2 TYR 5 HD2 TYR 5 -4.775 8.943 8.853 39 HE1 TYR 5 HE1 TYR 5 -8.950 9.947 11.313 40 HE2 TYR 5 HE2 TYR 5 -6.085 10.939 8.281 41 HH TYR 5 HH TYR 5 -7.892 12.153 8.721 42 H ASN 6 H ASN 6 -7.277 3.766 9.162 43 HA ASN 6 HA ASN 6 -8.369 3.519 7.110 44 HB2 ASN 6 HB2 ASN 6 -7.196 6.124 5.996 45 HB3 ASN 6 HB3 ASN 6 -8.274 5.050 5.173 46 HD21 ASN 6 HD21 ASN 6 -11.225 6.300 6.808 47 HD22 ASN 6 HD22 ASN 6 -10.472 4.924 5.850 48 H LYS 7 H LYS 7 -6.183 2.010 7.755 49 HA LYS 7 HA LYS 7 -4.528 0.605 6.796 50 HB2 LYS 7 HB2 LYS 7 -5.337 1.528 4.057 51 HB3 LYS 7 HB3 LYS 7 -4.574 0.037 4.580 52 HG2 LYS 7 HG2 LYS 7 -7.479 0.860 5.081 53 HG3 LYS 7 HG3 LYS 7 -6.918 -0.318 3.919 54 HD2 LYS 7 HD2 LYS 7 -6.765 -0.585 6.984 55 HD3 LYS 7 HD3 LYS 7 -7.964 -1.326 5.960 56 HE2 LYS 7 HE2 LYS 7 -4.942 -1.994 5.865 57 HE3 LYS 7 HE3 LYS 7 -6.159 -2.910 6.747 58 HZ1 LYS 7 HZ1 LYS 7 -7.261 -3.386 4.658 59 HZ2 LYS 7 HZ2 LYS 7 -5.668 -3.889 4.614 60 HZ3 LYS 7 HZ3 LYS 7 -6.101 -2.534 3.809 61 H ASP 8 H ASP 8 -3.852 3.891 6.567 62 HA ASP 8 HA ASP 8 -1.832 5.188 5.631 63 HB2 ASP 8 HB2 ASP 8 -1.336 4.510 7.752 64 HB3 ASP 8 HB3 ASP 8 -1.095 2.849 7.277 65 HD2 ASP 8 HD2 ASP 8 0.033 6.042 6.856 66 H PHE 9 H PHE 9 -3.218 4.009 3.646 67 HA PHE 9 HA PHE 9 -3.161 3.403 1.404 68 HB2 PHE 9 HB2 PHE 9 -1.665 5.276 1.514 69 HB3 PHE 9 HB3 PHE 9 -0.308 4.183 1.612 70 HD1 PHE 9 HD1 PHE 9 0.871 4.073 -0.415 71 HD2 PHE 9 HD2 PHE 9 -3.371 4.582 -0.574 72 HE1 PHE 9 HE1 PHE 9 0.971 4.299 -2.956 73 HE2 PHE 9 HE2 PHE 9 -3.240 4.754 -3.115 74 HZ PHE 9 HZ PHE 9 -1.079 4.608 -4.215 75 H ILE 10 H ILE 10 -3.103 0.755 3.234 76 HA ILE 10 HA ILE 10 -2.180 -1.204 3.568 77 HB ILE 10 HB ILE 10 -2.526 -0.750 0.690 78 HG12 ILE 10 HG12 ILE 10 -4.360 -2.464 2.262 79 HG13 ILE 10 HG13 ILE 10 -4.377 -0.777 2.685 80 HG21 ILE 10 HG21 ILE 10 -2.763 -3.266 0.320 81 HG22 ILE 10 HG22 ILE 10 -2.079 -3.531 1.943 82 HG23 ILE 10 HG23 ILE 10 -1.099 -2.787 0.656 83 HD11 ILE 10 HD11 ILE 10 -4.914 -1.733 -0.156 84 HD12 ILE 10 HD12 ILE 10 -6.106 -1.126 1.041 85 HD13 ILE 10 HD13 ILE 10 -4.849 -0.036 0.409 86 H ASN 11 H ASN 11 -0.390 -0.396 4.722 87 HA ASN 11 HA ASN 11 1.902 -0.167 5.315 88 HB2 ASN 11 HB2 ASN 11 1.355 -2.597 5.004 89 HB3 ASN 11 HB3 ASN 11 2.199 -2.487 3.486 90 HD21 ASN 11 HD21 ASN 11 4.358 -2.600 7.000 91 HD22 ASN 11 HD22 ASN 11 2.544 -2.321 6.976 92 H ASN 12 H ASN 12 1.157 1.585 2.648 93 HA ASN 12 HA ASN 12 2.243 2.871 1.154 94 HB2 ASN 12 HB2 ASN 12 3.422 3.620 3.108 95 HB3 ASN 12 HB3 ASN 12 4.640 2.465 2.848 96 HD21 ASN 12 HD21 ASN 12 4.806 6.006 1.032 97 HD22 ASN 12 HD22 ASN 12 3.530 5.231 2.145 98 H LYS 13 H LYS 13 1.492 0.853 -0.052 99 HA LYS 13 HA LYS 13 1.754 -0.618 -1.818 100 HB2 LYS 13 HB2 LYS 13 4.301 0.959 -2.432 101 HB3 LYS 13 HB3 LYS 13 3.588 -0.210 -3.519 102 HG2 LYS 13 HG2 LYS 13 2.288 2.409 -2.610 103 HG3 LYS 13 HG3 LYS 13 3.055 2.123 -4.155 104 HD2 LYS 13 HD2 LYS 13 0.480 0.776 -3.139 105 HD3 LYS 13 HD3 LYS 13 0.560 2.077 -4.297 106 HE2 LYS 13 HE2 LYS 13 1.649 -0.781 -4.780 107 HE3 LYS 13 HE3 LYS 13 0.107 -0.158 -5.352 108 HZ1 LYS 13 HZ1 LYS 13 1.300 1.469 -6.674 109 HZ2 LYS 13 HZ2 LYS 13 1.796 -0.082 -7.051 110 HZ3 LYS 13 HZ3 LYS 13 2.770 0.872 -6.148 111 H HIS 14 H HIS 14 2.398 -1.741 0.546 112 HA HIS 14 HA HIS 14 3.417 -3.625 1.526 113 HB2 HIS 14 HB2 HIS 14 3.728 -4.621 -1.365 114 HB3 HIS 14 HB3 HIS 14 3.985 -5.596 0.061 115 HD2 HIS 14 HD2 HIS 14 1.769 -6.111 1.701 116 HE1 HIS 14 HE1 HIS 14 -1.044 -5.395 -1.280 117 HE2 HIS 14 HE2 HIS 14 -0.781 -6.456 1.048 118 H LEU 15 H LEU 15 4.959 -1.892 2.105 119 HA LEU 15 HA LEU 15 7.092 -1.072 2.517 120 HB2 LEU 15 HB2 LEU 15 8.173 -3.830 1.689 121 HB3 LEU 15 HB3 LEU 15 8.985 -2.593 2.609 122 HG LEU 15 HG LEU 15 7.128 -2.931 4.487 123 HD11 LEU 15 HD11 LEU 15 5.531 -4.503 3.177 124 HD12 LEU 15 HD12 LEU 15 6.257 -5.410 4.500 125 HD13 LEU 15 HD13 LEU 15 6.851 -5.627 2.848 126 HD21 LEU 15 HD21 LEU 15 8.554 -4.891 5.403 127 HD22 LEU 15 HD22 LEU 15 9.594 -3.659 4.668 128 HD23 LEU 15 HD23 LEU 15 9.249 -5.159 3.798 129 H ASN 16 H ASN 16 6.038 -0.273 0.049 130 HA ASN 16 HA ASN 16 6.568 0.698 -1.944 131 HB2 ASN 16 HB2 ASN 16 7.770 1.991 -0.302 132 HB3 ASN 16 HB3 ASN 16 9.216 1.175 -0.691 133 HD21 ASN 16 HD21 ASN 16 8.030 4.298 -2.864 134 HD22 ASN 16 HD22 ASN 16 7.281 3.430 -1.394 135 H GLU 17 H GLU 17 6.135 -1.511 -2.867 136 HA GLU 17 HA GLU 17 6.531 -3.467 -3.830 137 HB2 GLU 17 HB2 GLU 17 7.987 -1.556 -5.578 138 HB3 GLU 17 HB3 GLU 17 7.358 -3.141 -6.009 139 HG2 GLU 17 HG2 GLU 17 5.035 -2.481 -5.364 140 HG3 GLU 17 HG3 GLU 17 5.590 -0.902 -4.936 141 HE2 GLU 17 HE2 GLU 17 5.834 0.331 -8.171 142 H HIS 18 H HIS 18 7.739 -4.286 -1.944 143 HA HIS 18 HA HIS 18 9.460 -5.407 -0.858 144 HB2 HIS 18 HB2 HIS 18 8.559 -6.897 -2.690 145 HB3 HIS 18 HB3 HIS 18 9.946 -6.481 -3.672 146 HD2 HIS 18 HD2 HIS 18 9.941 -9.291 -3.412 147 HE1 HIS 18 HE1 HIS 18 11.944 -9.325 0.241 148 HE2 HIS 18 HE2 HIS 18 11.298 -10.862 -1.721 149 H ALA 19 H ALA 19 10.431 -3.213 -0.555 150 HA ALA 19 HA ALA 19 12.270 -1.825 -0.264 151 HB1 ALA 19 HB1 ALA 19 13.158 -3.796 0.915 152 HB2 ALA 19 HB2 ALA 19 14.469 -2.866 0.163 153 HB3 ALA 19 HB3 ALA 19 13.928 -4.392 -0.577 154 H HIS 20 H HIS 20 11.958 -0.508 -2.076 155 HA HIS 20 HA HIS 20 13.281 -0.997 -4.623 156 HB2 HIS 20 HB2 HIS 20 11.144 0.355 -4.256 157 HB3 HIS 20 HB3 HIS 20 12.129 1.669 -3.646 158 HD2 HIS 20 HD2 HIS 20 10.671 2.685 -5.834 159 HE1 HIS 20 HE1 HIS 20 13.381 1.373 -8.711 160 HE2 HIS 20 HE2 HIS 20 11.410 2.997 -8.387 161 HXT HIS 20 HXT HIS 20 16.516 0.433 -4.027 Start of MODEL 22 1 H1 SER 1 H1 SER 1 10.479 12.211 1.703 2 H2 SER 1 H2 SER 1 10.153 12.644 3.024 3 H3 SER 1 H3 SER 1 11.748 12.371 2.342 4 HA SER 1 HA SER 1 9.507 10.423 2.687 5 HB2 SER 1 HB2 SER 1 10.180 11.086 0.336 6 HB3 SER 1 HB3 SER 1 11.708 10.253 0.672 7 HG SER 1 HG SER 1 10.161 8.926 -0.329 8 H ASP 2 H ASP 2 11.323 10.950 4.808 9 HA ASP 2 HA ASP 2 12.344 8.188 5.317 10 HB2 ASP 2 HB2 ASP 2 14.266 9.921 4.499 11 HB3 ASP 2 HB3 ASP 2 14.060 10.653 6.067 12 HD2 ASP 2 HD2 ASP 2 16.720 7.953 5.696 13 H THR 3 H THR 3 9.862 9.058 6.309 14 HA THR 3 HA THR 3 9.561 10.478 8.518 15 HB THR 3 HB THR 3 8.141 7.943 7.825 16 HG1 THR 3 HG1 THR 3 6.915 9.263 6.442 17 HG21 THR 3 HG21 THR 3 7.334 9.133 9.855 18 HG22 THR 3 HG22 THR 3 7.186 10.639 8.883 19 HG23 THR 3 HG23 THR 3 6.140 9.228 8.509 20 H ARG 4 H ARG 4 9.346 7.065 9.273 21 HA ARG 4 HA ARG 4 10.258 7.548 11.993 22 HB2 ARG 4 HB2 ARG 4 9.779 4.916 10.450 23 HB3 ARG 4 HB3 ARG 4 10.365 4.927 12.090 24 HG2 ARG 4 HG2 ARG 4 8.105 4.584 12.367 25 HG3 ARG 4 HG3 ARG 4 8.308 6.259 12.807 26 HD2 ARG 4 HD2 ARG 4 7.358 6.958 10.459 27 HD3 ARG 4 HD3 ARG 4 7.227 5.294 10.019 28 HE ARG 4 HE ARG 4 5.371 4.977 11.437 29 HH11 ARG 4 HH11 ARG 4 5.133 8.765 12.808 30 HH12 ARG 4 HH12 ARG 4 6.661 8.248 11.934 31 HH21 ARG 4 HH21 ARG 4 3.627 5.688 12.467 32 HH22 ARG 4 HH22 ARG 4 3.533 7.411 13.089 33 H TYR 5 H TYR 5 11.580 5.383 9.572 34 HA TYR 5 HA TYR 5 14.224 6.492 9.199 35 HB2 TYR 5 HB2 TYR 5 15.271 4.408 9.583 36 HB3 TYR 5 HB3 TYR 5 14.795 5.156 11.089 37 HD1 TYR 5 HD1 TYR 5 12.555 4.113 12.218 38 HD2 TYR 5 HD2 TYR 5 15.076 2.052 9.400 39 HE1 TYR 5 HE1 TYR 5 11.804 1.957 13.110 40 HE2 TYR 5 HE2 TYR 5 14.342 -0.096 10.329 41 HH TYR 5 HH TYR 5 11.971 -0.254 12.987 42 H ASN 6 H ASN 6 12.222 6.884 7.450 43 HA ASN 6 HA ASN 6 11.314 6.441 5.392 44 HB2 ASN 6 HB2 ASN 6 12.983 3.905 4.956 45 HB3 ASN 6 HB3 ASN 6 12.161 4.864 3.763 46 HD21 ASN 6 HD21 ASN 6 14.878 7.162 3.337 47 HD22 ASN 6 HD22 ASN 6 13.068 6.880 3.170 48 H LYS 7 H LYS 7 10.280 4.898 7.934 49 HA LYS 7 HA LYS 7 9.100 2.529 6.681 50 HB2 LYS 7 HB2 LYS 7 7.968 3.328 9.306 51 HB3 LYS 7 HB3 LYS 7 7.941 1.793 8.466 52 HG2 LYS 7 HG2 LYS 7 10.492 3.060 9.651 53 HG3 LYS 7 HG3 LYS 7 9.522 1.854 10.465 54 HD2 LYS 7 HD2 LYS 7 10.926 1.416 7.752 55 HD3 LYS 7 HD3 LYS 7 11.640 1.060 9.299 56 HE2 LYS 7 HE2 LYS 7 9.751 -0.592 9.812 57 HE3 LYS 7 HE3 LYS 7 9.095 -0.301 8.193 58 HZ1 LYS 7 HZ1 LYS 7 10.509 -2.226 8.246 59 HZ2 LYS 7 HZ2 LYS 7 11.819 -1.331 8.771 60 HZ3 LYS 7 HZ3 LYS 7 11.218 -1.065 7.275 61 H ASP 8 H ASP 8 7.732 5.770 7.288 62 HA ASP 8 HA ASP 8 4.992 5.125 6.585 63 HB2 ASP 8 HB2 ASP 8 5.717 7.334 7.419 64 HB3 ASP 8 HB3 ASP 8 6.357 7.666 5.804 65 HD2 ASP 8 HD2 ASP 8 5.051 8.139 4.265 66 H PHE 9 H PHE 9 7.740 5.654 4.468 67 HA PHE 9 HA PHE 9 6.521 5.352 1.871 68 HB2 PHE 9 HB2 PHE 9 8.880 6.289 2.575 69 HB3 PHE 9 HB3 PHE 9 9.353 4.614 2.484 70 HD1 PHE 9 HD1 PHE 9 7.264 6.873 0.275 71 HD2 PHE 9 HD2 PHE 9 10.709 4.365 0.622 72 HE1 PHE 9 HE1 PHE 9 7.887 7.363 -2.149 73 HE2 PHE 9 HE2 PHE 9 11.314 4.889 -1.798 74 HZ PHE 9 HZ PHE 9 9.888 6.363 -3.098 75 H ILE 10 H ILE 10 8.491 2.877 3.686 76 HA ILE 10 HA ILE 10 7.865 0.548 2.422 77 HB ILE 10 HB ILE 10 8.493 1.107 5.227 78 HG12 ILE 10 HG12 ILE 10 10.253 -0.155 3.157 79 HG13 ILE 10 HG13 ILE 10 10.125 1.591 3.226 80 HG21 ILE 10 HG21 ILE 10 8.698 -1.734 4.129 81 HG22 ILE 10 HG22 ILE 10 7.398 -1.196 5.225 82 HG23 ILE 10 HG23 ILE 10 9.079 -1.173 5.764 83 HD11 ILE 10 HD11 ILE 10 11.178 -0.116 5.546 84 HD12 ILE 10 HD12 ILE 10 12.132 0.890 4.419 85 HD13 ILE 10 HD13 ILE 10 10.989 1.658 5.536 86 H ASN 11 H ASN 11 6.200 1.588 4.906 87 HA ASN 11 HA ASN 11 3.994 -0.165 5.262 88 HB2 ASN 11 HB2 ASN 11 4.578 1.725 6.861 89 HB3 ASN 11 HB3 ASN 11 3.761 2.792 5.749 90 HD21 ASN 11 HD21 ASN 11 1.516 0.433 8.291 91 HD22 ASN 11 HD22 ASN 11 3.292 0.096 7.963 92 H ASN 12 H ASN 12 4.249 1.827 2.452 93 HA ASN 12 HA ASN 12 1.406 1.381 1.839 94 HB2 ASN 12 HB2 ASN 12 2.427 3.801 1.678 95 HB3 ASN 12 HB3 ASN 12 3.174 3.189 0.268 96 HD21 ASN 12 HD21 ASN 12 -0.652 4.320 0.229 97 HD22 ASN 12 HD22 ASN 12 0.566 4.113 1.623 98 H LYS 13 H LYS 13 3.471 1.228 -0.343 99 HA LYS 13 HA LYS 13 2.127 -0.782 -1.945 100 HB2 LYS 13 HB2 LYS 13 4.882 0.360 -2.625 101 HB3 LYS 13 HB3 LYS 13 3.845 -0.503 -3.713 102 HG2 LYS 13 HG2 LYS 13 3.336 2.286 -2.581 103 HG3 LYS 13 HG3 LYS 13 3.854 1.888 -4.201 104 HD2 LYS 13 HD2 LYS 13 1.135 1.077 -2.992 105 HD3 LYS 13 HD3 LYS 13 1.420 2.520 -3.951 106 HE2 LYS 13 HE2 LYS 13 2.118 1.080 -5.940 107 HE3 LYS 13 HE3 LYS 13 1.802 -0.377 -4.987 108 HZ1 LYS 13 HZ1 LYS 13 -0.497 0.331 -4.778 109 HZ2 LYS 13 HZ2 LYS 13 -0.057 0.220 -6.386 110 HZ3 LYS 13 HZ3 LYS 13 -0.197 1.695 -5.697 111 H HIS 14 H HIS 14 3.663 -1.733 0.356 112 HA HIS 14 HA HIS 14 3.374 -4.159 1.108 113 HB2 HIS 14 HB2 HIS 14 4.083 -5.049 -1.759 114 HB3 HIS 14 HB3 HIS 14 3.952 -6.086 -0.365 115 HD2 HIS 14 HD2 HIS 14 1.412 -6.426 0.764 116 HE1 HIS 14 HE1 HIS 14 -0.686 -5.099 -2.574 117 HE2 HIS 14 HE2 HIS 14 -0.997 -6.343 -0.345 118 H LEU 15 H LEU 15 4.942 -2.989 2.282 119 HA LEU 15 HA LEU 15 7.030 -2.167 2.870 120 HB2 LEU 15 HB2 LEU 15 8.122 -4.694 1.468 121 HB3 LEU 15 HB3 LEU 15 8.991 -3.674 2.574 122 HG LEU 15 HG LEU 15 7.314 -4.330 4.472 123 HD11 LEU 15 HD11 LEU 15 6.566 -6.534 2.327 124 HD12 LEU 15 HD12 LEU 15 5.432 -5.400 3.068 125 HD13 LEU 15 HD13 LEU 15 6.173 -6.665 4.044 126 HD21 LEU 15 HD21 LEU 15 9.687 -5.306 4.214 127 HD22 LEU 15 HD22 LEU 15 8.590 -6.568 4.791 128 HD23 LEU 15 HD23 LEU 15 9.101 -6.541 3.098 129 H ASN 16 H ASN 16 5.917 -0.852 0.588 130 HA ASN 16 HA ASN 16 6.452 0.330 -1.329 131 HB2 ASN 16 HB2 ASN 16 7.537 1.515 0.408 132 HB3 ASN 16 HB3 ASN 16 9.036 0.819 0.042 133 HD21 ASN 16 HD21 ASN 16 7.692 3.975 -2.031 134 HD22 ASN 16 HD22 ASN 16 6.982 3.008 -0.617 135 H GLU 17 H GLU 17 6.220 -1.503 -2.807 136 HA GLU 17 HA GLU 17 6.712 -3.371 -3.952 137 HB2 GLU 17 HB2 GLU 17 8.421 -1.236 -5.121 138 HB3 GLU 17 HB3 GLU 17 7.871 -2.705 -5.916 139 HG2 GLU 17 HG2 GLU 17 5.473 -2.094 -5.534 140 HG3 GLU 17 HG3 GLU 17 5.971 -0.635 -4.749 141 HE2 GLU 17 HE2 GLU 17 6.731 1.137 -7.633 142 H HIS 18 H HIS 18 7.677 -4.560 -2.092 143 HA HIS 18 HA HIS 18 9.229 -5.898 -1.024 144 HB2 HIS 18 HB2 HIS 18 8.722 -6.970 -3.225 145 HB3 HIS 18 HB3 HIS 18 10.211 -6.325 -3.877 146 HD2 HIS 18 HD2 HIS 18 10.315 -9.130 -4.203 147 HE1 HIS 18 HE1 HIS 18 11.817 -9.871 -0.389 148 HE2 HIS 18 HE2 HIS 18 11.523 -10.983 -2.692 149 H ALA 19 H ALA 19 10.209 -4.308 0.228 150 HA ALA 19 HA ALA 19 13.093 -4.101 -0.027 151 HB1 ALA 19 HB1 ALA 19 11.594 -1.414 -0.410 152 HB2 ALA 19 HB2 ALA 19 12.625 -2.223 -1.613 153 HB3 ALA 19 HB3 ALA 19 13.344 -1.587 -0.123 154 H HIS 20 H HIS 20 13.067 -5.001 1.998 155 HA HIS 20 HA HIS 20 11.597 -3.834 4.245 156 HB2 HIS 20 HB2 HIS 20 12.122 -6.334 3.871 157 HB3 HIS 20 HB3 HIS 20 13.744 -6.010 4.448 158 HD2 HIS 20 HD2 HIS 20 12.611 -7.933 6.181 159 HE1 HIS 20 HE1 HIS 20 10.647 -5.153 8.583 160 HE2 HIS 20 HE2 HIS 20 11.390 -7.618 8.543 161 HXT HIS 20 HXT HIS 20 12.354 -2.054 5.297 Start of MODEL 23 1 H1 SER 1 H1 SER 1 -4.070 -3.430 -6.465 2 H2 SER 1 H2 SER 1 -5.382 -2.875 -6.572 3 H3 SER 1 H3 SER 1 -3.888 -2.046 -6.161 4 HA SER 1 HA SER 1 -5.210 -4.306 -4.715 5 HB2 SER 1 HB2 SER 1 -3.000 -4.751 -5.830 6 HB3 SER 1 HB3 SER 1 -2.304 -3.615 -4.662 7 HG SER 1 HG SER 1 -3.158 -4.920 -2.995 8 H ASP 2 H ASP 2 -6.056 -1.668 -4.268 9 HA ASP 2 HA ASP 2 -5.428 -1.336 -1.411 10 HB2 ASP 2 HB2 ASP 2 -6.171 1.149 -1.991 11 HB3 ASP 2 HB3 ASP 2 -4.895 0.654 -3.088 12 HD2 ASP 2 HD2 ASP 2 -5.432 0.182 -5.101 13 H THR 3 H THR 3 -7.822 -2.632 -2.686 14 HA THR 3 HA THR 3 -10.252 -2.540 -2.708 15 HB THR 3 HB THR 3 -9.241 -4.271 -1.310 16 HG1 THR 3 HG1 THR 3 -11.158 -4.750 -0.266 17 HG21 THR 3 HG21 THR 3 -9.912 -2.431 1.065 18 HG22 THR 3 HG22 THR 3 -9.469 -4.165 1.164 19 HG23 THR 3 HG23 THR 3 -8.294 -2.973 0.561 20 H ARG 4 H ARG 4 -9.317 0.296 -2.090 21 HA ARG 4 HA ARG 4 -10.122 2.319 -1.409 22 HB2 ARG 4 HB2 ARG 4 -12.809 1.048 -2.336 23 HB3 ARG 4 HB3 ARG 4 -12.621 2.732 -1.929 24 HG2 ARG 4 HG2 ARG 4 -12.334 2.871 -4.200 25 HG3 ARG 4 HG3 ARG 4 -10.686 2.879 -3.654 26 HD2 ARG 4 HD2 ARG 4 -10.617 0.255 -4.191 27 HD3 ARG 4 HD3 ARG 4 -12.206 0.417 -4.889 28 HE ARG 4 HE ARG 4 -10.911 2.392 -6.262 29 HH11 ARG 4 HH11 ARG 4 -9.865 -0.939 -5.594 30 HH12 ARG 4 HH12 ARG 4 -8.862 -0.976 -7.129 31 HH21 ARG 4 HH21 ARG 4 -8.774 0.700 -8.409 32 HH22 ARG 4 HH22 ARG 4 -9.696 2.240 -8.025 33 H TYR 5 H TYR 5 -9.588 0.709 0.712 34 HA TYR 5 HA TYR 5 -11.170 1.973 2.833 35 HB2 TYR 5 HB2 TYR 5 -12.440 -0.066 2.523 36 HB3 TYR 5 HB3 TYR 5 -10.970 -0.992 2.570 37 HD1 TYR 5 HD1 TYR 5 -12.613 1.587 4.860 38 HD2 TYR 5 HD2 TYR 5 -10.790 -2.302 4.544 39 HE1 TYR 5 HE1 TYR 5 -12.950 1.223 7.266 40 HE2 TYR 5 HE2 TYR 5 -11.148 -2.656 6.944 41 HH TYR 5 HH TYR 5 -12.679 -0.161 8.981 42 H ASN 6 H ASN 6 -8.362 -0.149 2.173 43 HA ASN 6 HA ASN 6 -6.645 1.496 3.711 44 HB2 ASN 6 HB2 ASN 6 -7.034 -1.103 5.323 45 HB3 ASN 6 HB3 ASN 6 -5.848 0.130 5.636 46 HD21 ASN 6 HD21 ASN 6 -8.075 2.296 7.443 47 HD22 ASN 6 HD22 ASN 6 -6.555 2.235 6.415 48 H LYS 7 H LYS 7 -6.881 -1.412 1.716 49 HA LYS 7 HA LYS 7 -4.103 -2.148 2.243 50 HB2 LYS 7 HB2 LYS 7 -6.079 -2.984 0.031 51 HB3 LYS 7 HB3 LYS 7 -4.394 -3.426 -0.036 52 HG2 LYS 7 HG2 LYS 7 -5.435 -5.257 1.003 53 HG3 LYS 7 HG3 LYS 7 -4.525 -4.430 2.252 54 HD2 LYS 7 HD2 LYS 7 -7.179 -3.374 2.526 55 HD3 LYS 7 HD3 LYS 7 -7.433 -5.039 2.049 56 HE2 LYS 7 HE2 LYS 7 -5.945 -5.793 3.981 57 HE3 LYS 7 HE3 LYS 7 -5.688 -4.100 4.427 58 HZ1 LYS 7 HZ1 LYS 7 -8.312 -5.462 4.371 59 HZ2 LYS 7 HZ2 LYS 7 -7.430 -5.066 5.734 60 HZ3 LYS 7 HZ3 LYS 7 -8.052 -3.870 4.808 61 H ASP 8 H ASP 8 -5.087 0.656 0.390 62 HA ASP 8 HA ASP 8 -2.520 0.847 -1.105 63 HB2 ASP 8 HB2 ASP 8 -4.598 2.441 -1.351 64 HB3 ASP 8 HB3 ASP 8 -3.955 3.211 0.091 65 HD2 ASP 8 HD2 ASP 8 -1.987 4.132 -0.034 66 H PHE 9 H PHE 9 -3.435 1.394 2.212 67 HA PHE 9 HA PHE 9 -0.868 2.313 3.194 68 HB2 PHE 9 HB2 PHE 9 -3.250 2.919 4.086 69 HB3 PHE 9 HB3 PHE 9 -3.102 1.410 4.946 70 HD1 PHE 9 HD1 PHE 9 -1.347 4.665 4.388 71 HD2 PHE 9 HD2 PHE 9 -2.043 1.420 7.079 72 HE1 PHE 9 HE1 PHE 9 -0.105 5.912 6.238 73 HE2 PHE 9 HE2 PHE 9 -0.797 2.688 8.907 74 HZ PHE 9 HZ PHE 9 0.126 4.883 8.427 75 H ILE 10 H ILE 10 -1.289 -0.952 2.062 76 HA ILE 10 HA ILE 10 -0.252 -2.402 4.228 77 HB ILE 10 HB ILE 10 0.243 -2.993 1.355 78 HG12 ILE 10 HG12 ILE 10 -1.814 -4.393 2.988 79 HG13 ILE 10 HG13 ILE 10 -2.228 -2.865 2.269 80 HG21 ILE 10 HG21 ILE 10 0.644 -5.392 2.070 81 HG22 ILE 10 HG22 ILE 10 1.837 -4.322 2.802 82 HG23 ILE 10 HG23 ILE 10 0.469 -4.903 3.773 83 HD11 ILE 10 HD11 ILE 10 -1.116 -5.222 0.621 84 HD12 ILE 10 HD12 ILE 10 -1.674 -3.654 -0.015 85 HD13 ILE 10 HD13 ILE 10 -2.830 -4.785 0.735 86 H ASN 11 H ASN 11 1.033 -0.730 4.800 87 HA ASN 11 HA ASN 11 3.154 0.454 5.390 88 HB2 ASN 11 HB2 ASN 11 3.565 -1.910 5.771 89 HB3 ASN 11 HB3 ASN 11 4.338 -1.988 4.208 90 HD21 ASN 11 HD21 ASN 11 6.374 -0.292 7.382 91 HD22 ASN 11 HD22 ASN 11 4.580 -0.675 7.454 92 H ASN 12 H ASN 12 1.845 1.077 2.457 93 HA ASN 12 HA ASN 12 2.240 2.765 1.081 94 HB2 ASN 12 HB2 ASN 12 3.725 3.879 2.568 95 HB3 ASN 12 HB3 ASN 12 5.025 2.940 2.009 96 HD21 ASN 12 HD21 ASN 12 3.993 6.298 0.122 97 HD22 ASN 12 HD22 ASN 12 3.256 5.400 1.578 98 H LYS 13 H LYS 13 1.558 0.710 0.110 99 HA LYS 13 HA LYS 13 1.426 -0.642 -1.688 100 HB2 LYS 13 HB2 LYS 13 3.637 0.972 -3.013 101 HB3 LYS 13 HB3 LYS 13 2.545 -0.143 -3.814 102 HG2 LYS 13 HG2 LYS 13 1.824 2.529 -2.498 103 HG3 LYS 13 HG3 LYS 13 1.852 2.177 -4.212 104 HD2 LYS 13 HD2 LYS 13 -0.159 1.086 -2.146 105 HD3 LYS 13 HD3 LYS 13 -0.438 2.366 -3.313 106 HE2 LYS 13 HE2 LYS 13 -0.179 0.728 -5.227 107 HE3 LYS 13 HE3 LYS 13 0.116 -0.580 -4.073 108 HZ1 LYS 13 HZ1 LYS 13 -2.356 1.032 -4.216 109 HZ2 LYS 13 HZ2 LYS 13 -2.072 -0.216 -3.141 110 HZ3 LYS 13 HZ3 LYS 13 -2.167 -0.544 -4.740 111 H HIS 14 H HIS 14 2.048 -2.105 -0.131 112 HA HIS 14 HA HIS 14 3.063 -4.129 0.552 113 HB2 HIS 14 HB2 HIS 14 3.841 -4.354 -2.410 114 HB3 HIS 14 HB3 HIS 14 4.090 -5.626 -1.237 115 HD2 HIS 14 HD2 HIS 14 1.269 -3.928 -3.259 116 HE1 HIS 14 HE1 HIS 14 -0.467 -7.173 -1.315 117 HE2 HIS 14 HE2 HIS 14 -0.938 -5.396 -3.113 118 H LEU 15 H LEU 15 4.332 -2.341 1.678 119 HA LEU 15 HA LEU 15 6.315 -1.517 2.577 120 HB2 LEU 15 HB2 LEU 15 7.544 -4.220 1.752 121 HB3 LEU 15 HB3 LEU 15 8.206 -3.081 2.888 122 HG LEU 15 HG LEU 15 6.160 -3.477 4.455 123 HD11 LEU 15 HD11 LEU 15 4.532 -4.679 2.873 124 HD12 LEU 15 HD12 LEU 15 5.044 -5.840 4.092 125 HD13 LEU 15 HD13 LEU 15 5.746 -5.903 2.473 126 HD21 LEU 15 HD21 LEU 15 8.488 -4.516 4.806 127 HD22 LEU 15 HD22 LEU 15 7.247 -5.681 5.283 128 HD23 LEU 15 HD23 LEU 15 8.089 -5.865 3.739 129 H ASN 16 H ASN 16 5.794 -0.525 0.010 130 HA ASN 16 HA ASN 16 6.745 0.594 -1.779 131 HB2 ASN 16 HB2 ASN 16 7.504 1.803 0.131 132 HB3 ASN 16 HB3 ASN 16 9.004 0.981 0.112 133 HD21 ASN 16 HD21 ASN 16 8.498 4.190 -2.176 134 HD22 ASN 16 HD22 ASN 16 7.354 3.294 -1.009 135 H GLU 17 H GLU 17 6.564 -1.553 -2.949 136 HA GLU 17 HA GLU 17 7.194 -3.437 -3.918 137 HB2 GLU 17 HB2 GLU 17 9.121 -1.480 -5.049 138 HB3 GLU 17 HB3 GLU 17 8.605 -3.014 -5.741 139 HG2 GLU 17 HG2 GLU 17 6.207 -2.292 -5.732 140 HG3 GLU 17 HG3 GLU 17 6.670 -0.767 -5.068 141 HE2 GLU 17 HE2 GLU 17 7.219 -1.592 -8.995 142 H HIS 18 H HIS 18 7.820 -4.487 -1.870 143 HA HIS 18 HA HIS 18 9.135 -5.768 -0.472 144 HB2 HIS 18 HB2 HIS 18 8.983 -6.988 -2.643 145 HB3 HIS 18 HB3 HIS 18 10.575 -6.407 -3.079 146 HD2 HIS 18 HD2 HIS 18 10.673 -9.228 -3.186 147 HE1 HIS 18 HE1 HIS 18 11.502 -9.707 0.869 148 HE2 HIS 18 HE2 HIS 18 11.572 -10.980 -1.368 149 H ALA 19 H ALA 19 9.911 -4.107 0.814 150 HA ALA 19 HA ALA 19 12.801 -3.920 1.043 151 HB1 ALA 19 HB1 ALA 19 12.620 -2.136 -0.703 152 HB2 ALA 19 HB2 ALA 19 11.405 -1.263 0.261 153 HB3 ALA 19 HB3 ALA 19 13.080 -1.414 0.849 154 H HIS 20 H HIS 20 12.373 -4.745 3.059 155 HA HIS 20 HA HIS 20 10.563 -3.457 4.956 156 HB2 HIS 20 HB2 HIS 20 11.032 -5.963 4.782 157 HB3 HIS 20 HB3 HIS 20 12.555 -5.685 5.603 158 HD2 HIS 20 HD2 HIS 20 11.067 -7.502 7.178 159 HE1 HIS 20 HE1 HIS 20 8.919 -4.552 9.187 160 HE2 HIS 20 HE2 HIS 20 9.526 -7.052 9.318 161 HXT HIS 20 HXT HIS 20 14.062 -4.024 5.467 Start of MODEL 24 1 H1 SER 1 H1 SER 1 -6.700 -7.833 8.023 2 H2 SER 1 H2 SER 1 -7.857 -8.085 7.224 3 H3 SER 1 H3 SER 1 -6.440 -9.106 7.429 4 HA SER 1 HA SER 1 -8.525 -8.422 9.452 5 HB2 SER 1 HB2 SER 1 -8.308 -10.820 8.695 6 HB3 SER 1 HB3 SER 1 -6.719 -10.799 9.481 7 HG SER 1 HG SER 1 -7.778 -10.196 11.413 8 H ASP 2 H ASP 2 -6.352 -6.650 8.938 9 HA ASP 2 HA ASP 2 -5.540 -6.039 11.638 10 HB2 ASP 2 HB2 ASP 2 -3.728 -7.926 10.926 11 HB3 ASP 2 HB3 ASP 2 -3.072 -6.715 9.864 12 HD2 ASP 2 HD2 ASP 2 -3.542 -7.749 12.978 13 H THR 3 H THR 3 -6.950 -4.301 10.455 14 HA THR 3 HA THR 3 -6.021 -2.708 8.637 15 HB THR 3 HB THR 3 -7.587 -1.533 10.881 16 HG1 THR 3 HG1 THR 3 -9.407 -2.569 10.019 17 HG21 THR 3 HG21 THR 3 -8.906 -0.665 8.886 18 HG22 THR 3 HG22 THR 3 -7.164 -0.235 8.759 19 HG23 THR 3 HG23 THR 3 -7.814 -1.594 7.806 20 H ARG 4 H ARG 4 -4.841 -2.202 11.981 21 HA ARG 4 HA ARG 4 -3.582 0.334 11.453 22 HB2 ARG 4 HB2 ARG 4 -2.292 -1.865 13.254 23 HB3 ARG 4 HB3 ARG 4 -1.993 -0.153 13.380 24 HG2 ARG 4 HG2 ARG 4 -4.569 -1.656 14.114 25 HG3 ARG 4 HG3 ARG 4 -3.400 -1.004 15.217 26 HD2 ARG 4 HD2 ARG 4 -3.989 1.399 14.515 27 HD3 ARG 4 HD3 ARG 4 -5.093 0.827 13.298 28 HE ARG 4 HE ARG 4 -5.498 0.861 16.238 29 HH11 ARG 4 HH11 ARG 4 -8.424 -0.685 13.924 30 HH12 ARG 4 HH12 ARG 4 -6.770 -0.412 13.175 31 HH21 ARG 4 HH21 ARG 4 -7.470 0.506 17.012 32 HH22 ARG 4 HH22 ARG 4 -8.790 -0.199 15.951 33 H TYR 5 H TYR 5 -2.439 -2.829 10.643 34 HA TYR 5 HA TYR 5 0.191 -2.023 9.627 35 HB2 TYR 5 HB2 TYR 5 -0.230 -4.388 10.265 36 HB3 TYR 5 HB3 TYR 5 -1.284 -4.529 8.877 37 HD1 TYR 5 HD1 TYR 5 -0.350 -4.833 6.608 38 HD2 TYR 5 HD2 TYR 5 2.258 -4.204 9.974 39 HE1 TYR 5 HE1 TYR 5 1.556 -5.648 5.291 40 HE2 TYR 5 HE2 TYR 5 4.154 -5.032 8.648 41 HH TYR 5 HH TYR 5 3.733 -6.080 5.266 42 H ASN 6 H ASN 6 -3.040 -2.278 8.150 43 HA ASN 6 HA ASN 6 -2.020 -1.336 5.518 44 HB2 ASN 6 HB2 ASN 6 -4.872 -2.254 5.907 45 HB3 ASN 6 HB3 ASN 6 -4.014 -2.022 4.426 46 HD21 ASN 6 HD21 ASN 6 -2.309 -5.241 4.536 47 HD22 ASN 6 HD22 ASN 6 -2.134 -3.503 3.975 48 H LYS 7 H LYS 7 -3.424 0.577 8.097 49 HA LYS 7 HA LYS 7 -4.887 2.182 6.141 50 HB2 LYS 7 HB2 LYS 7 -6.040 3.249 7.675 51 HB3 LYS 7 HB3 LYS 7 -6.142 1.516 7.832 52 HG2 LYS 7 HG2 LYS 7 -6.104 2.755 9.997 53 HG3 LYS 7 HG3 LYS 7 -4.873 1.505 9.916 54 HD2 LYS 7 HD2 LYS 7 -4.162 4.265 8.928 55 HD3 LYS 7 HD3 LYS 7 -4.376 4.059 10.657 56 HE2 LYS 7 HE2 LYS 7 -2.588 2.035 9.285 57 HE3 LYS 7 HE3 LYS 7 -2.037 3.687 9.179 58 HZ1 LYS 7 HZ1 LYS 7 -1.149 2.598 11.137 59 HZ2 LYS 7 HZ2 LYS 7 -2.681 2.299 11.736 60 HZ3 LYS 7 HZ3 LYS 7 -2.154 3.842 11.621 61 H ASP 8 H ASP 8 -1.857 2.184 6.425 62 HA ASP 8 HA ASP 8 -1.391 5.200 6.073 63 HB2 ASP 8 HB2 ASP 8 -0.129 3.943 7.916 64 HB3 ASP 8 HB3 ASP 8 0.660 3.073 6.608 65 HD2 ASP 8 HD2 ASP 8 0.080 6.104 7.990 66 H PHE 9 H PHE 9 -2.802 3.981 4.133 67 HA PHE 9 HA PHE 9 -3.038 3.561 1.843 68 HB2 PHE 9 HB2 PHE 9 -1.670 5.484 1.824 69 HB3 PHE 9 HB3 PHE 9 -0.232 4.500 1.725 70 HD1 PHE 9 HD1 PHE 9 0.689 4.245 -0.423 71 HD2 PHE 9 HD2 PHE 9 -3.518 4.919 -0.082 72 HE1 PHE 9 HE1 PHE 9 0.498 4.455 -2.958 73 HE2 PHE 9 HE2 PHE 9 -3.684 5.080 -2.624 74 HZ PHE 9 HZ PHE 9 -1.674 4.844 -3.970 75 H ILE 10 H ILE 10 -2.976 0.910 3.282 76 HA ILE 10 HA ILE 10 -2.146 -1.008 3.597 77 HB ILE 10 HB ILE 10 -2.337 -0.472 0.712 78 HG12 ILE 10 HG12 ILE 10 -4.308 -2.171 2.120 79 HG13 ILE 10 HG13 ILE 10 -4.290 -0.505 2.639 80 HG21 ILE 10 HG21 ILE 10 -2.672 -2.956 0.237 81 HG22 ILE 10 HG22 ILE 10 -2.047 -3.310 1.864 82 HG23 ILE 10 HG23 ILE 10 -1.001 -2.557 0.638 83 HD11 ILE 10 HD11 ILE 10 -4.625 0.350 0.359 84 HD12 ILE 10 HD12 ILE 10 -5.945 -0.722 0.883 85 HD13 ILE 10 HD13 ILE 10 -4.716 -1.320 -0.278 86 H ASN 11 H ASN 11 -0.287 -0.180 4.783 87 HA ASN 11 HA ASN 11 1.998 0.015 5.382 88 HB2 ASN 11 HB2 ASN 11 1.428 -2.387 5.233 89 HB3 ASN 11 HB3 ASN 11 2.233 -2.410 3.691 90 HD21 ASN 11 HD21 ASN 11 4.528 -2.033 7.130 91 HD22 ASN 11 HD22 ASN 11 2.767 -1.508 7.075 92 H ASN 12 H ASN 12 1.352 1.755 2.723 93 HA ASN 12 HA ASN 12 2.481 3.010 1.258 94 HB2 ASN 12 HB2 ASN 12 3.799 3.598 3.174 95 HB3 ASN 12 HB3 ASN 12 4.908 2.361 2.822 96 HD21 ASN 12 HD21 ASN 12 5.287 5.945 1.124 97 HD22 ASN 12 HD22 ASN 12 3.999 5.229 2.267 98 H LYS 13 H LYS 13 1.532 1.039 0.031 99 HA LYS 13 HA LYS 13 1.636 -0.411 -1.763 100 HB2 LYS 13 HB2 LYS 13 4.140 1.174 -2.533 101 HB3 LYS 13 HB3 LYS 13 3.356 0.021 -3.587 102 HG2 LYS 13 HG2 LYS 13 2.107 2.621 -2.547 103 HG3 LYS 13 HG3 LYS 13 2.754 2.355 -4.149 104 HD2 LYS 13 HD2 LYS 13 0.265 0.965 -2.968 105 HD3 LYS 13 HD3 LYS 13 0.270 2.318 -4.086 106 HE2 LYS 13 HE2 LYS 13 1.398 0.882 -5.859 107 HE3 LYS 13 HE3 LYS 13 1.348 -0.502 -4.757 108 HZ1 LYS 13 HZ1 LYS 13 -0.512 -0.500 -6.251 109 HZ2 LYS 13 HZ2 LYS 13 -1.028 0.996 -5.711 110 HZ3 LYS 13 HZ3 LYS 13 -1.071 -0.280 -4.691 111 H HIS 14 H HIS 14 2.256 -1.681 0.369 112 HA HIS 14 HA HIS 14 3.239 -3.638 1.260 113 HB2 HIS 14 HB2 HIS 14 3.553 -4.448 -1.688 114 HB3 HIS 14 HB3 HIS 14 3.780 -5.524 -0.328 115 HD2 HIS 14 HD2 HIS 14 1.545 -6.091 1.271 116 HE1 HIS 14 HE1 HIS 14 -1.239 -5.111 -1.660 117 HE2 HIS 14 HE2 HIS 14 -1.012 -6.325 0.595 118 H LEU 15 H LEU 15 4.818 -1.987 1.969 119 HA LEU 15 HA LEU 15 6.965 -1.236 2.435 120 HB2 LEU 15 HB2 LEU 15 7.965 -3.995 1.500 121 HB3 LEU 15 HB3 LEU 15 8.822 -2.830 2.470 122 HG LEU 15 HG LEU 15 7.004 -3.170 4.351 123 HD11 LEU 15 HD11 LEU 15 5.257 -4.543 3.023 124 HD12 LEU 15 HD12 LEU 15 5.967 -5.595 4.245 125 HD13 LEU 15 HD13 LEU 15 6.480 -5.730 2.560 126 HD21 LEU 15 HD21 LEU 15 9.413 -4.088 4.420 127 HD22 LEU 15 HD22 LEU 15 8.303 -5.280 5.119 128 HD23 LEU 15 HD23 LEU 15 8.934 -5.507 3.480 129 H ASN 16 H ASN 16 5.988 -0.350 -0.053 130 HA ASN 16 HA ASN 16 6.611 0.614 -2.061 131 HB2 ASN 16 HB2 ASN 16 7.731 1.903 -0.328 132 HB3 ASN 16 HB3 ASN 16 9.188 1.076 -0.650 133 HD21 ASN 16 HD21 ASN 16 8.156 4.233 -2.841 134 HD22 ASN 16 HD22 ASN 16 7.296 3.340 -1.448 135 H GLU 17 H GLU 17 6.301 -1.695 -2.979 136 HA GLU 17 HA GLU 17 6.825 -3.629 -3.885 137 HB2 GLU 17 HB2 GLU 17 8.501 -1.771 -5.484 138 HB3 GLU 17 HB3 GLU 17 7.908 -3.366 -5.935 139 HG2 GLU 17 HG2 GLU 17 5.534 -2.659 -5.606 140 HG3 GLU 17 HG3 GLU 17 6.059 -1.076 -5.161 141 HE2 GLU 17 HE2 GLU 17 6.745 0.039 -8.384 142 H HIS 18 H HIS 18 7.764 -4.569 -1.923 143 HA HIS 18 HA HIS 18 9.233 -5.757 -0.683 144 HB2 HIS 18 HB2 HIS 18 9.107 -6.976 -2.816 145 HB3 HIS 18 HB3 HIS 18 10.600 -6.245 -3.351 146 HD2 HIS 18 HD2 HIS 18 10.970 -9.045 -3.470 147 HE1 HIS 18 HE1 HIS 18 12.127 -9.411 0.515 148 HE2 HIS 18 HE2 HIS 18 12.171 -10.684 -1.724 149 H ALA 19 H ALA 19 10.094 -4.489 0.736 150 HA ALA 19 HA ALA 19 11.787 -3.615 2.062 151 HB1 ALA 19 HB1 ALA 19 13.464 -5.152 1.090 152 HB2 ALA 19 HB2 ALA 19 14.170 -3.585 1.527 153 HB3 ALA 19 HB3 ALA 19 13.857 -3.966 -0.179 154 H HIS 20 H HIS 20 11.154 -1.626 2.469 155 HA HIS 20 HA HIS 20 11.126 0.558 0.545 156 HB2 HIS 20 HB2 HIS 20 9.486 0.188 2.463 157 HB3 HIS 20 HB3 HIS 20 10.716 0.736 3.582 158 HD2 HIS 20 HD2 HIS 20 8.458 2.396 3.930 159 HE1 HIS 20 HE1 HIS 20 9.467 5.018 0.859 160 HE2 HIS 20 HE2 HIS 20 7.948 4.819 2.926 161 HXT HIS 20 HXT HIS 20 12.979 1.618 -0.018
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