NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
629513 | 6f7o | 34215 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 H1 ACE 1 -5.219 0.425 7.780 2 H2 ACE 1 H2 ACE 1 -6.579 1.543 7.509 3 H3 ACE 1 H3 ACE 1 -5.334 1.332 6.253 4 H ASP 2 H ASP 2 -6.404 3.254 8.687 5 HA ASP 2 HA ASP 2 -5.584 5.150 9.644 6 HB2 ASP 2 HB2 ASP 2 -3.163 3.381 10.049 7 HB3 ASP 2 HB3 ASP 2 -3.451 4.908 10.876 8 HA PRO 3 HA PRO 3 -3.255 6.243 5.763 9 HB2 PRO 3 HB2 PRO 3 -4.966 8.205 4.997 10 HB3 PRO 3 HB3 PRO 3 -5.195 6.509 4.561 11 HG2 PRO 3 HG2 PRO 3 -6.488 8.092 6.749 12 HG3 PRO 3 HG3 PRO 3 -7.218 6.929 5.626 13 HD2 PRO 3 HD2 PRO 3 -6.570 6.284 8.175 14 HD3 PRO 3 HD3 PRO 3 -6.500 5.110 6.845 15 H GLN 4 H GLN 4 -4.549 8.011 8.475 16 HA GLN 4 HA GLN 4 -3.407 10.517 8.061 17 HB2 GLN 4 HB2 GLN 4 -3.588 10.820 10.489 18 HB3 GLN 4 HB3 GLN 4 -5.042 10.094 9.820 19 HG2 GLN 4 HG2 GLN 4 -3.741 7.866 10.483 20 HG3 GLN 4 HG3 GLN 4 -3.030 8.964 11.665 21 HE21 GLN 4 HE21 GLN 4 -5.744 7.112 10.806 22 HE22 GLN 4 HE22 GLN 4 -6.767 7.565 12.123 23 H HIS 5 H HIS 5 -2.022 7.560 9.368 24 HA HIS 5 HA HIS 5 0.451 8.825 10.133 25 HB2 HIS 5 HB2 HIS 5 -0.731 6.619 11.039 26 HB3 HIS 5 HB3 HIS 5 0.258 5.869 9.791 27 HD1 HIS 5 HD1 HIS 5 2.922 6.952 9.994 28 HD2 HIS 5 HD2 HIS 5 0.569 6.543 13.394 29 HE1 HIS 5 HE1 HIS 5 4.531 6.923 11.927 30 HN MK8 6 HNA MK8 6 -0.774 7.029 7.289 31 HB MK8 6 HB MK8 6 -0.556 5.690 5.052 32 HBA MK8 6 HBA MK8 6 -1.076 7.325 4.789 33 HD MK8 6 HD MK8 6 -1.202 7.666 2.246 34 HDA MK8 6 HDA MK8 6 -0.058 8.750 3.002 35 HE MK8 6 HE MK8 6 0.369 7.067 0.447 36 HG MK8 6 HG MK8 6 1.452 6.645 3.324 37 HGA MK8 6 HGA MK8 6 0.054 5.704 2.864 38 HB1 MK8 6 HB1 MK8 6 1.503 5.074 6.056 39 HB1A MK8 6 HB1A MK8 6 2.579 6.053 5.059 40 HB1B MK8 6 HB1B MK8 6 2.606 6.200 6.794 41 H ARG 7 H ARG 7 -0.431 9.316 5.870 42 HA ARG 7 HA ARG 7 1.120 11.051 4.333 43 HB2 ARG 7 HB2 ARG 7 -1.320 11.294 5.107 44 HB3 ARG 7 HB3 ARG 7 -0.650 11.981 6.582 45 HG2 ARG 7 HG2 ARG 7 -0.954 13.900 5.432 46 HG3 ARG 7 HG3 ARG 7 0.646 13.488 4.812 47 HD2 ARG 7 HD2 ARG 7 -1.213 12.124 3.202 48 HD3 ARG 7 HD3 ARG 7 -1.833 13.763 3.399 49 HE ARG 7 HE ARG 7 0.750 14.187 2.777 50 HH11 ARG 7 HH11 ARG 7 -1.092 12.378 -0.283 51 HH12 ARG 7 HH12 ARG 7 -1.732 12.228 1.319 52 HH21 ARG 7 HH21 ARG 7 0.805 13.609 -0.652 53 HH22 ARG 7 HH22 ARG 7 1.603 14.392 0.671 54 H LYS 8 H LYS 8 0.963 10.671 7.863 55 HA LYS 8 HA LYS 8 2.737 12.689 8.576 56 HB2 LYS 8 HB2 LYS 8 1.559 11.720 10.348 57 HB3 LYS 8 HB3 LYS 8 1.966 10.083 9.850 58 HG2 LYS 8 HG2 LYS 8 3.125 10.778 11.902 59 HG3 LYS 8 HG3 LYS 8 4.238 10.371 10.596 60 HD2 LYS 8 HD2 LYS 8 5.140 12.405 10.655 61 HD3 LYS 8 HD3 LYS 8 3.554 13.163 10.497 62 HE2 LYS 8 HE2 LYS 8 4.475 13.947 12.534 63 HE3 LYS 8 HE3 LYS 8 3.245 12.762 12.966 64 HZ1 LYS 8 HZ1 LYS 8 5.722 11.463 12.651 65 HZ2 LYS 8 HZ2 LYS 8 4.765 11.591 14.040 66 HZ3 LYS 8 HZ3 LYS 8 5.926 12.776 13.701 67 H LEU 9 H LEU 9 3.406 9.280 7.829 68 HA LEU 9 HA LEU 9 6.214 9.494 8.216 69 HB2 LEU 9 HB2 LEU 9 4.312 7.475 7.294 70 HB3 LEU 9 HB3 LEU 9 5.886 7.377 6.507 71 HG LEU 9 HG LEU 9 5.737 7.509 9.488 72 HD11 LEU 9 HD11 LEU 9 5.406 5.188 9.707 73 HD12 LEU 9 HD12 LEU 9 5.534 4.924 7.968 74 HD13 LEU 9 HD13 LEU 9 4.127 5.756 8.632 75 HD21 LEU 9 HD21 LEU 9 7.790 7.368 7.660 76 HD22 LEU 9 HD22 LEU 9 7.603 5.693 8.184 77 HD23 LEU 9 HD23 LEU 9 7.900 6.962 9.374 78 HN MK8 10 HNA MK8 10 4.099 9.799 5.326 79 HB MK8 10 HB MK8 10 3.301 11.258 3.586 80 HBA MK8 10 HBA MK8 10 4.289 11.585 2.192 81 HD MK8 10 HD MK8 10 1.415 10.166 2.399 82 HDA MK8 10 HDA MK8 10 2.192 10.759 0.952 83 HE MK8 10 HE MK8 10 2.058 8.595 -0.173 84 HG MK8 10 HG MK8 10 4.169 9.295 1.410 85 HGA MK8 10 HGA MK8 10 3.422 8.736 2.896 86 HB1 MK8 10 HB1 MK8 10 5.946 8.692 2.879 87 HB1A MK8 10 HB1A MK8 10 6.516 10.119 1.992 88 HB1B MK8 10 HB1B MK8 10 7.303 9.607 3.479 89 H GLN 11 H GLN 11 4.528 12.368 5.342 90 HA GLN 11 HA GLN 11 5.916 14.678 4.606 91 HB2 GLN 11 HB2 GLN 11 3.810 14.222 6.194 92 HB3 GLN 11 HB3 GLN 11 5.044 14.400 7.435 93 HG2 GLN 11 HG2 GLN 11 5.195 16.485 5.426 94 HG3 GLN 11 HG3 GLN 11 3.625 16.428 6.225 95 HE21 GLN 11 HE21 GLN 11 3.752 16.241 8.653 96 HE22 GLN 11 HE22 GLN 11 4.934 17.218 9.445 97 H ALA 12 H ALA 12 6.868 12.012 6.563 98 HA ALA 12 HA ALA 12 8.925 13.378 8.023 99 HB1 ALA 12 HB1 ALA 12 8.867 10.416 7.577 100 HB2 ALA 12 HB2 ALA 12 9.429 11.322 8.984 101 HB3 ALA 12 HB3 ALA 12 7.702 11.196 8.646 102 H ALA 13 H ALA 13 8.740 11.556 5.027 103 HA ALA 13 HA ALA 13 11.565 11.370 4.638 104 HB1 ALA 13 HB1 ALA 13 10.054 11.228 2.185 105 HB2 ALA 13 HB2 ALA 13 10.990 9.977 3.003 106 HB3 ALA 13 HB3 ALA 13 9.307 10.254 3.450 107 H ARG 14 H ARG 14 12.906 12.600 3.355 108 HA ARG 14 HA ARG 14 11.854 15.246 2.623 109 HB2 ARG 14 HB2 ARG 14 14.122 14.483 4.096 110 HB3 ARG 14 HB3 ARG 14 14.732 15.068 2.555 111 HG2 ARG 14 HG2 ARG 14 13.528 17.166 2.864 112 HG3 ARG 14 HG3 ARG 14 12.892 16.576 4.400 113 HD2 ARG 14 HD2 ARG 14 14.677 17.676 5.241 114 HD3 ARG 14 HD3 ARG 14 15.521 16.190 4.809 115 HE ARG 14 HE ARG 14 15.453 18.133 2.695 116 HH11 ARG 14 HH11 ARG 14 18.646 17.777 5.082 117 HH12 ARG 14 HH12 ARG 14 17.138 17.067 5.548 118 HH21 ARG 14 HH21 ARG 14 18.813 18.918 3.102 119 HH22 ARG 14 HH22 ARG 14 17.434 19.073 2.068 120 HN1 NH2 15 HN1 NH2 15 12.468 16.228 0.638 121 HN2 NH2 15 HN2 NH2 15 12.964 15.275 -0.721 Start of MODEL 2 1 H1 ACE 1 H1 ACE 1 -7.041 1.725 7.588 2 H2 ACE 1 H2 ACE 1 -5.451 0.936 7.457 3 H3 ACE 1 H3 ACE 1 -6.412 0.761 8.943 4 H ASP 2 H ASP 2 -7.217 3.153 9.576 5 HA ASP 2 HA ASP 2 -6.639 5.145 10.515 6 HB2 ASP 2 HB2 ASP 2 -5.168 3.538 11.789 7 HB3 ASP 2 HB3 ASP 2 -3.861 3.965 10.688 8 HA PRO 3 HA PRO 3 -4.800 6.619 6.496 9 HB2 PRO 3 HB2 PRO 3 -6.855 8.283 5.883 10 HB3 PRO 3 HB3 PRO 3 -6.837 6.574 5.436 11 HG2 PRO 3 HG2 PRO 3 -8.211 7.914 7.733 12 HG3 PRO 3 HG3 PRO 3 -8.821 6.654 6.645 13 HD2 PRO 3 HD2 PRO 3 -7.898 6.110 9.132 14 HD3 PRO 3 HD3 PRO 3 -7.732 4.970 7.781 15 H GLN 4 H GLN 4 -3.271 7.616 8.006 16 HA GLN 4 HA GLN 4 -3.374 10.435 7.912 17 HB2 GLN 4 HB2 GLN 4 -4.978 9.880 9.825 18 HB3 GLN 4 HB3 GLN 4 -3.555 9.357 10.718 19 HG2 GLN 4 HG2 GLN 4 -3.296 12.009 9.521 20 HG3 GLN 4 HG3 GLN 4 -4.583 11.878 10.717 21 HE21 GLN 4 HE21 GLN 4 -1.531 12.792 10.389 22 HE22 GLN 4 HE22 GLN 4 -0.903 12.414 11.953 23 H HIS 5 H HIS 5 -2.027 7.606 9.549 24 HA HIS 5 HA HIS 5 0.474 8.818 10.165 25 HB2 HIS 5 HB2 HIS 5 -0.669 6.663 11.138 26 HB3 HIS 5 HB3 HIS 5 0.174 5.858 9.819 27 HD1 HIS 5 HD1 HIS 5 2.327 4.921 10.555 28 HD2 HIS 5 HD2 HIS 5 1.387 8.401 12.620 29 HE1 HIS 5 HE1 HIS 5 4.230 5.287 12.158 30 HN MK8 6 HNA MK8 6 -0.787 7.020 7.368 31 HB MK8 6 HB MK8 6 -0.722 5.772 5.169 32 HBA MK8 6 HBA MK8 6 -1.197 7.431 4.943 33 HD MK8 6 HD MK8 6 -1.268 7.901 2.328 34 HDA MK8 6 HDA MK8 6 0.003 8.814 3.102 35 HE MK8 6 HE MK8 6 0.285 7.083 0.559 36 HG MK8 6 HG MK8 6 1.213 6.494 3.340 37 HGA MK8 6 HGA MK8 6 -0.326 5.789 2.933 38 HB1 MK8 6 HB1 MK8 6 2.561 6.184 6.743 39 HB1A MK8 6 HB1A MK8 6 1.401 5.070 6.049 40 HB1B MK8 6 HB1B MK8 6 2.452 6.035 5.007 41 H ARG 7 H ARG 7 -0.442 9.318 5.903 42 HA ARG 7 HA ARG 7 1.105 11.053 4.358 43 HB2 ARG 7 HB2 ARG 7 -1.340 11.274 5.208 44 HB3 ARG 7 HB3 ARG 7 -0.613 12.040 6.614 45 HG2 ARG 7 HG2 ARG 7 0.597 13.448 4.698 46 HG3 ARG 7 HG3 ARG 7 -0.887 13.022 3.843 47 HD2 ARG 7 HD2 ARG 7 -1.911 13.787 6.211 48 HD3 ARG 7 HD3 ARG 7 -0.468 14.797 6.165 49 HE ARG 7 HE ARG 7 -1.731 15.031 3.697 50 HH11 ARG 7 HH11 ARG 7 -3.370 17.148 6.672 51 HH12 ARG 7 HH12 ARG 7 -2.359 15.789 7.037 52 HH21 ARG 7 HH21 ARG 7 -3.770 17.731 4.495 53 HH22 ARG 7 HH22 ARG 7 -3.061 16.818 3.205 54 H LYS 8 H LYS 8 0.954 10.693 7.892 55 HA LYS 8 HA LYS 8 2.739 12.699 8.595 56 HB2 LYS 8 HB2 LYS 8 1.571 11.734 10.371 57 HB3 LYS 8 HB3 LYS 8 1.971 10.095 9.872 58 HG2 LYS 8 HG2 LYS 8 3.142 10.787 11.919 59 HG3 LYS 8 HG3 LYS 8 4.246 10.377 10.607 60 HD2 LYS 8 HD2 LYS 8 5.137 12.421 10.621 61 HD3 LYS 8 HD3 LYS 8 3.543 13.181 10.552 62 HE2 LYS 8 HE2 LYS 8 4.624 13.909 12.557 63 HE3 LYS 8 HE3 LYS 8 3.334 12.792 13.008 64 HZ1 LYS 8 HZ1 LYS 8 6.251 12.299 12.977 65 HZ2 LYS 8 HZ2 LYS 8 5.131 11.033 13.028 66 HZ3 LYS 8 HZ3 LYS 8 5.179 12.169 14.280 67 H LEU 9 H LEU 9 3.400 9.288 7.846 68 HA LEU 9 HA LEU 9 6.209 9.496 8.220 69 HB2 LEU 9 HB2 LEU 9 4.298 7.481 7.305 70 HB3 LEU 9 HB3 LEU 9 5.869 7.381 6.510 71 HG LEU 9 HG LEU 9 5.736 7.514 9.491 72 HD11 LEU 9 HD11 LEU 9 5.556 5.095 9.613 73 HD12 LEU 9 HD12 LEU 9 5.357 5.003 7.864 74 HD13 LEU 9 HD13 LEU 9 4.122 5.785 8.853 75 HD21 LEU 9 HD21 LEU 9 7.786 6.236 9.321 76 HD22 LEU 9 HD22 LEU 9 7.891 7.680 8.312 77 HD23 LEU 9 HD23 LEU 9 7.590 6.107 7.572 78 HN MK8 10 HNA MK8 10 4.087 9.807 5.325 79 HB MK8 10 HB MK8 10 3.308 11.279 3.569 80 HBA MK8 10 HBA MK8 10 4.306 11.569 2.170 81 HD MK8 10 HD MK8 10 1.435 10.216 2.393 82 HDA MK8 10 HDA MK8 10 2.226 10.723 0.926 83 HE MK8 10 HE MK8 10 2.014 8.534 -0.117 84 HG MK8 10 HG MK8 10 4.176 9.261 1.439 85 HGA MK8 10 HGA MK8 10 3.414 8.743 2.937 86 HB1 MK8 10 HB1 MK8 10 5.982 8.702 2.913 87 HB1A MK8 10 HB1A MK8 10 6.506 10.127 1.997 88 HB1B MK8 10 HB1B MK8 10 7.327 9.668 3.483 89 H GLN 11 H GLN 11 4.519 12.380 5.354 90 HA GLN 11 HA GLN 11 5.910 14.686 4.615 91 HB2 GLN 11 HB2 GLN 11 3.880 14.082 6.379 92 HB3 GLN 11 HB3 GLN 11 5.181 14.591 7.447 93 HG2 GLN 11 HG2 GLN 11 3.675 16.429 6.800 94 HG3 GLN 11 HG3 GLN 11 5.352 16.705 6.328 95 HE21 GLN 11 HE21 GLN 11 2.643 14.911 4.896 96 HE22 GLN 11 HE22 GLN 11 2.725 15.685 3.352 97 H ALA 12 H ALA 12 6.879 12.011 6.550 98 HA ALA 12 HA ALA 12 9.332 13.460 7.316 99 HB1 ALA 12 HB1 ALA 12 7.547 12.424 9.069 100 HB2 ALA 12 HB2 ALA 12 8.654 11.065 8.875 101 HB3 ALA 12 HB3 ALA 12 9.267 12.631 9.405 102 H ALA 13 H ALA 13 9.062 12.203 4.828 103 HA ALA 13 HA ALA 13 10.008 9.552 4.762 104 HB1 ALA 13 HB1 ALA 13 9.333 9.961 2.674 105 HB2 ALA 13 HB2 ALA 13 9.560 11.701 2.850 106 HB3 ALA 13 HB3 ALA 13 10.928 10.673 2.425 107 H ARG 14 H ARG 14 11.978 8.692 4.996 108 HA ARG 14 HA ARG 14 14.349 10.365 4.720 109 HB2 ARG 14 HB2 ARG 14 13.490 10.345 7.153 110 HB3 ARG 14 HB3 ARG 14 14.044 8.677 7.188 111 HG2 ARG 14 HG2 ARG 14 16.211 9.258 7.284 112 HG3 ARG 14 HG3 ARG 14 16.002 10.624 6.186 113 HD2 ARG 14 HD2 ARG 14 14.932 10.690 8.988 114 HD3 ARG 14 HD3 ARG 14 16.608 11.109 8.639 115 HE ARG 14 HE ARG 14 15.201 12.644 6.907 116 HH11 ARG 14 HH11 ARG 14 14.494 13.754 10.687 117 HH12 ARG 14 HH12 ARG 14 15.057 12.150 10.350 118 HH21 ARG 14 HH21 ARG 14 14.154 15.235 8.974 119 HH22 ARG 14 HH22 ARG 14 14.460 14.757 7.337 120 HN1 NH2 15 HN1 NH2 15 13.291 8.256 3.102 121 HN2 NH2 15 HN2 NH2 15 14.413 6.937 3.147 Start of MODEL 3 1 H1 ACE 1 H1 ACE 1 -6.402 0.666 8.388 2 H2 ACE 1 H2 ACE 1 -7.145 1.715 7.158 3 H3 ACE 1 H3 ACE 1 -5.512 1.056 6.896 4 H ASP 2 H ASP 2 -7.423 3.114 9.017 5 HA ASP 2 HA ASP 2 -6.942 5.072 10.078 6 HB2 ASP 2 HB2 ASP 2 -4.572 3.339 10.613 7 HB3 ASP 2 HB3 ASP 2 -4.474 5.040 11.064 8 HA PRO 3 HA PRO 3 -4.748 6.700 6.317 9 HB2 PRO 3 HB2 PRO 3 -6.710 8.452 5.642 10 HB3 PRO 3 HB3 PRO 3 -6.701 6.765 5.109 11 HG2 PRO 3 HG2 PRO 3 -8.208 8.033 7.365 12 HG3 PRO 3 HG3 PRO 3 -8.768 6.846 6.173 13 HD2 PRO 3 HD2 PRO 3 -8.045 6.154 8.689 14 HD3 PRO 3 HD3 PRO 3 -7.810 5.076 7.298 15 H GLN 4 H GLN 4 -3.241 7.652 7.782 16 HA GLN 4 HA GLN 4 -3.368 10.461 7.924 17 HB2 GLN 4 HB2 GLN 4 -4.944 9.626 9.828 18 HB3 GLN 4 HB3 GLN 4 -3.444 9.263 10.671 19 HG2 GLN 4 HG2 GLN 4 -3.678 11.353 11.439 20 HG3 GLN 4 HG3 GLN 4 -2.942 11.785 9.897 21 HE21 GLN 4 HE21 GLN 4 -6.012 11.386 11.564 22 HE22 GLN 4 HE22 GLN 4 -6.898 12.507 10.593 23 H HIS 5 H HIS 5 -2.028 7.647 9.643 24 HA HIS 5 HA HIS 5 0.484 8.826 10.181 25 HB2 HIS 5 HB2 HIS 5 -0.664 6.666 11.151 26 HB3 HIS 5 HB3 HIS 5 0.193 5.866 9.838 27 HD1 HIS 5 HD1 HIS 5 2.287 4.880 10.675 28 HD2 HIS 5 HD2 HIS 5 1.430 8.480 12.563 29 HE1 HIS 5 HE1 HIS 5 4.189 5.271 12.271 30 HN MK8 6 HNA MK8 6 -0.788 7.030 7.387 31 HB MK8 6 HB MK8 6 -0.751 5.797 5.189 32 HBA MK8 6 HBA MK8 6 -1.226 7.459 4.990 33 HD MK8 6 HD MK8 6 -1.296 8.036 2.407 34 HDA MK8 6 HDA MK8 6 0.042 8.862 3.162 35 HE MK8 6 HE MK8 6 0.206 7.145 0.599 36 HG MK8 6 HG MK8 6 1.131 6.468 3.324 37 HGA MK8 6 HGA MK8 6 -0.458 5.869 2.935 38 HB1 MK8 6 HB1 MK8 6 1.373 5.079 6.064 39 HB1A MK8 6 HB1A MK8 6 2.404 6.026 4.983 40 HB1B MK8 6 HB1B MK8 6 2.558 6.191 6.715 41 H ARG 7 H ARG 7 -0.445 9.328 5.924 42 HA ARG 7 HA ARG 7 1.099 11.061 4.375 43 HB2 ARG 7 HB2 ARG 7 -1.316 11.356 5.093 44 HB3 ARG 7 HB3 ARG 7 -0.702 11.916 6.641 45 HG2 ARG 7 HG2 ARG 7 -0.939 13.922 5.625 46 HG3 ARG 7 HG3 ARG 7 0.687 13.539 5.059 47 HD2 ARG 7 HD2 ARG 7 -0.048 13.721 2.970 48 HD3 ARG 7 HD3 ARG 7 -1.081 12.321 3.249 49 HE ARG 7 HE ARG 7 -2.468 14.454 4.271 50 HH11 ARG 7 HH11 ARG 7 -2.311 14.468 0.271 51 HH12 ARG 7 HH12 ARG 7 -1.123 13.593 1.179 52 HH21 ARG 7 HH21 ARG 7 -3.969 15.615 1.360 53 HH22 ARG 7 HH22 ARG 7 -4.039 15.608 3.090 54 H LYS 8 H LYS 8 0.958 10.700 7.909 55 HA LYS 8 HA LYS 8 2.752 12.703 8.606 56 HB2 LYS 8 HB2 LYS 8 1.587 11.739 10.387 57 HB3 LYS 8 HB3 LYS 8 1.982 10.099 9.886 58 HG2 LYS 8 HG2 LYS 8 3.162 10.790 11.930 59 HG3 LYS 8 HG3 LYS 8 4.263 10.380 10.612 60 HD2 LYS 8 HD2 LYS 8 5.119 12.444 10.550 61 HD3 LYS 8 HD3 LYS 8 3.524 13.196 10.631 62 HE2 LYS 8 HE2 LYS 8 4.730 11.945 13.066 63 HE3 LYS 8 HE3 LYS 8 5.222 13.562 12.565 64 HZ1 LYS 8 HZ1 LYS 8 2.755 12.679 13.769 65 HZ2 LYS 8 HZ2 LYS 8 2.540 13.716 12.450 66 HZ3 LYS 8 HZ3 LYS 8 3.474 14.211 13.770 67 H LEU 9 H LEU 9 3.403 9.292 7.854 68 HA LEU 9 HA LEU 9 6.215 9.494 8.217 69 HB2 LEU 9 HB2 LEU 9 4.298 7.484 7.311 70 HB3 LEU 9 HB3 LEU 9 5.863 7.381 6.510 71 HG LEU 9 HG LEU 9 5.742 7.513 9.493 72 HD11 LEU 9 HD11 LEU 9 5.424 5.178 9.703 73 HD12 LEU 9 HD12 LEU 9 5.495 4.939 7.957 74 HD13 LEU 9 HD13 LEU 9 4.116 5.769 8.676 75 HD21 LEU 9 HD21 LEU 9 7.863 7.633 8.076 76 HD22 LEU 9 HD22 LEU 9 7.576 5.929 7.718 77 HD23 LEU 9 HD23 LEU 9 7.830 6.449 9.385 78 HN MK8 10 HNA MK8 10 4.078 9.820 5.338 79 HB MK8 10 HB MK8 10 3.287 11.301 3.586 80 HBA MK8 10 HBA MK8 10 4.277 11.593 2.187 81 HD MK8 10 HD MK8 10 1.403 10.297 2.376 82 HDA MK8 10 HDA MK8 10 2.209 10.764 0.906 83 HE MK8 10 HE MK8 10 1.932 8.581 -0.119 84 HG MK8 10 HG MK8 10 4.129 9.283 1.445 85 HGA MK8 10 HGA MK8 10 3.350 8.775 2.936 86 HB1 MK8 10 HB1 MK8 10 7.290 9.642 3.461 87 HB1A MK8 10 HB1A MK8 10 5.928 8.708 2.894 88 HB1B MK8 10 HB1B MK8 10 6.471 10.130 1.985 89 H GLN 11 H GLN 11 4.519 12.382 5.358 90 HA GLN 11 HA GLN 11 5.911 14.685 4.614 91 HB2 GLN 11 HB2 GLN 11 3.885 14.087 6.386 92 HB3 GLN 11 HB3 GLN 11 5.190 14.591 7.450 93 HG2 GLN 11 HG2 GLN 11 3.686 16.431 6.809 94 HG3 GLN 11 HG3 GLN 11 5.360 16.705 6.330 95 HE21 GLN 11 HE21 GLN 11 4.944 18.097 4.678 96 HE22 GLN 11 HE22 GLN 11 4.132 17.638 3.223 97 H ALA 12 H ALA 12 6.883 12.008 6.546 98 HA ALA 12 HA ALA 12 9.154 13.478 7.665 99 HB1 ALA 12 HB1 ALA 12 9.557 11.296 8.887 100 HB2 ALA 12 HB2 ALA 12 8.078 12.167 9.301 101 HB3 ALA 12 HB3 ALA 12 8.005 10.761 8.238 102 H ALA 13 H ALA 13 9.126 13.055 4.861 103 HA ALA 13 HA ALA 13 11.428 11.239 4.589 104 HB1 ALA 13 HB1 ALA 13 10.680 10.504 2.458 105 HB2 ALA 13 HB2 ALA 13 9.314 10.345 3.565 106 HB3 ALA 13 HB3 ALA 13 9.380 11.697 2.433 107 H ARG 14 H ARG 14 12.886 11.779 2.806 108 HA ARG 14 HA ARG 14 13.579 14.518 2.819 109 HB2 ARG 14 HB2 ARG 14 15.103 12.491 2.460 110 HB3 ARG 14 HB3 ARG 14 14.549 12.513 0.792 111 HG2 ARG 14 HG2 ARG 14 16.667 13.659 0.992 112 HG3 ARG 14 HG3 ARG 14 15.396 14.797 0.548 113 HD2 ARG 14 HD2 ARG 14 15.859 14.469 3.439 114 HD3 ARG 14 HD3 ARG 14 17.180 15.209 2.536 115 HE ARG 14 HE ARG 14 14.792 16.463 1.789 116 HH11 ARG 14 HH11 ARG 14 16.442 17.693 5.223 117 HH12 ARG 14 HH12 ARG 14 16.866 16.146 4.569 118 HH21 ARG 14 HH21 ARG 14 14.942 19.032 4.125 119 HH22 ARG 14 HH22 ARG 14 14.228 18.502 2.640 120 HN1 NH2 15 HN1 NH2 15 12.437 12.436 0.133 121 HN2 NH2 15 HN2 NH2 15 11.748 13.719 -0.804 Start of MODEL 4 1 H1 ACE 1 H1 ACE 1 -7.467 1.404 8.125 2 H2 ACE 1 H2 ACE 1 -5.963 1.279 7.180 3 H3 ACE 1 H3 ACE 1 -6.161 0.323 8.669 4 H ASP 2 H ASP 2 -4.527 2.768 7.479 5 HA ASP 2 HA ASP 2 -4.852 4.692 9.614 6 HB2 ASP 2 HB2 ASP 2 -3.370 2.755 10.460 7 HB3 ASP 2 HB3 ASP 2 -2.152 3.389 9.359 8 HA PRO 3 HA PRO 3 -3.356 6.330 5.519 9 HB2 PRO 3 HB2 PRO 3 -5.283 8.229 5.298 10 HB3 PRO 3 HB3 PRO 3 -5.498 6.571 4.724 11 HG2 PRO 3 HG2 PRO 3 -6.441 7.831 7.269 12 HG3 PRO 3 HG3 PRO 3 -7.305 6.735 6.177 13 HD2 PRO 3 HD2 PRO 3 -6.155 5.890 8.478 14 HD3 PRO 3 HD3 PRO 3 -6.273 4.861 7.038 15 H GLN 4 H GLN 4 -4.582 8.036 8.379 16 HA GLN 4 HA GLN 4 -3.389 10.504 7.998 17 HB2 GLN 4 HB2 GLN 4 -4.498 9.016 10.247 18 HB3 GLN 4 HB3 GLN 4 -3.195 10.093 10.732 19 HG2 GLN 4 HG2 GLN 4 -4.403 11.923 9.492 20 HG3 GLN 4 HG3 GLN 4 -5.763 10.810 9.350 21 HE21 GLN 4 HE21 GLN 4 -7.263 11.134 10.812 22 HE22 GLN 4 HE22 GLN 4 -7.015 11.682 12.431 23 H HIS 5 H HIS 5 -2.039 7.610 9.545 24 HA HIS 5 HA HIS 5 0.463 8.818 10.166 25 HB2 HIS 5 HB2 HIS 5 -0.780 6.534 10.959 26 HB3 HIS 5 HB3 HIS 5 0.401 5.888 9.823 27 HD1 HIS 5 HD1 HIS 5 2.868 7.461 10.385 28 HD2 HIS 5 HD2 HIS 5 0.306 6.209 13.406 29 HE1 HIS 5 HE1 HIS 5 4.259 7.440 12.480 30 HN MK8 6 HNA MK8 6 -0.780 7.006 7.323 31 HB MK8 6 HB MK8 6 -0.576 5.715 5.056 32 HBA MK8 6 HBA MK8 6 -1.030 7.359 4.723 33 HD MK8 6 HD MK8 6 -1.145 7.367 2.122 34 HDA MK8 6 HDA MK8 6 -0.172 8.623 2.857 35 HE MK8 6 HE MK8 6 0.504 6.906 0.399 36 HG MK8 6 HG MK8 6 1.538 6.744 3.392 37 HGA MK8 6 HGA MK8 6 0.285 5.604 2.956 38 HB1 MK8 6 HB1 MK8 6 1.495 5.080 6.022 39 HB1A MK8 6 HB1A MK8 6 2.615 6.105 5.121 40 HB1B MK8 6 HB1B MK8 6 2.552 6.176 6.859 41 H ARG 7 H ARG 7 -0.457 9.328 5.906 42 HA ARG 7 HA ARG 7 1.090 11.062 4.363 43 HB2 ARG 7 HB2 ARG 7 -1.360 11.263 5.279 44 HB3 ARG 7 HB3 ARG 7 -0.587 12.101 6.616 45 HG2 ARG 7 HG2 ARG 7 0.037 13.887 5.320 46 HG3 ARG 7 HG3 ARG 7 0.037 12.943 3.830 47 HD2 ARG 7 HD2 ARG 7 -2.112 13.398 3.419 48 HD3 ARG 7 HD3 ARG 7 -2.583 13.071 5.086 49 HE ARG 7 HE ARG 7 -2.000 15.635 3.916 50 HH11 ARG 7 HH11 ARG 7 -2.422 15.190 7.873 51 HH12 ARG 7 HH12 ARG 7 -2.187 13.797 6.866 52 HH21 ARG 7 HH21 ARG 7 -2.495 17.279 6.939 53 HH22 ARG 7 HH22 ARG 7 -2.312 17.476 5.231 54 H LYS 8 H LYS 8 0.945 10.695 7.897 55 HA LYS 8 HA LYS 8 2.736 12.696 8.600 56 HB2 LYS 8 HB2 LYS 8 1.567 11.731 10.377 57 HB3 LYS 8 HB3 LYS 8 1.963 10.093 9.876 58 HG2 LYS 8 HG2 LYS 8 3.138 10.778 11.920 59 HG3 LYS 8 HG3 LYS 8 4.241 10.368 10.604 60 HD2 LYS 8 HD2 LYS 8 5.135 12.411 10.615 61 HD3 LYS 8 HD3 LYS 8 3.544 13.174 10.560 62 HE2 LYS 8 HE2 LYS 8 3.513 13.552 12.773 63 HE3 LYS 8 HE3 LYS 8 4.229 11.985 13.150 64 HZ1 LYS 8 HZ1 LYS 8 5.480 14.382 13.352 65 HZ2 LYS 8 HZ2 LYS 8 6.064 13.789 11.880 66 HZ3 LYS 8 HZ3 LYS 8 6.250 12.878 13.292 67 H LEU 9 H LEU 9 3.386 9.288 7.841 68 HA LEU 9 HA LEU 9 6.198 9.488 8.212 69 HB2 LEU 9 HB2 LEU 9 4.283 7.479 7.298 70 HB3 LEU 9 HB3 LEU 9 5.850 7.378 6.500 71 HG LEU 9 HG LEU 9 5.725 7.505 9.482 72 HD11 LEU 9 HD11 LEU 9 4.320 5.575 8.060 73 HD12 LEU 9 HD12 LEU 9 4.825 5.490 9.747 74 HD13 LEU 9 HD13 LEU 9 5.843 4.797 8.487 75 HD21 LEU 9 HD21 LEU 9 7.558 5.882 7.757 76 HD22 LEU 9 HD22 LEU 9 7.820 6.500 9.388 77 HD23 LEU 9 HD23 LEU 9 7.838 7.605 8.013 78 HN MK8 10 HNA MK8 10 4.082 9.828 5.301 79 HB MK8 10 HB MK8 10 3.310 11.225 3.553 80 HBA MK8 10 HBA MK8 10 4.299 11.530 2.151 81 HD MK8 10 HD MK8 10 1.460 9.951 2.478 82 HDA MK8 10 HDA MK8 10 2.172 10.631 1.032 83 HE MK8 10 HE MK8 10 2.206 8.456 -0.125 84 HG MK8 10 HG MK8 10 4.234 9.224 1.434 85 HGA MK8 10 HGA MK8 10 3.537 8.675 2.948 86 HB1 MK8 10 HB1 MK8 10 7.412 9.800 3.447 87 HB1A MK8 10 HB1A MK8 10 6.110 8.713 2.969 88 HB1B MK8 10 HB1B MK8 10 6.508 10.127 1.979 89 H GLN 11 H GLN 11 4.510 12.381 5.355 90 HA GLN 11 HA GLN 11 5.902 14.684 4.618 91 HB2 GLN 11 HB2 GLN 11 3.877 14.083 6.386 92 HB3 GLN 11 HB3 GLN 11 5.181 14.587 7.452 93 HG2 GLN 11 HG2 GLN 11 3.678 16.427 6.815 94 HG3 GLN 11 HG3 GLN 11 5.352 16.702 6.337 95 HE21 GLN 11 HE21 GLN 11 5.130 17.979 4.609 96 HE22 GLN 11 HE22 GLN 11 4.245 17.569 3.183 97 H ALA 12 H ALA 12 6.874 12.004 6.547 98 HA ALA 12 HA ALA 12 9.134 13.470 7.684 99 HB1 ALA 12 HB1 ALA 12 7.634 11.801 8.977 100 HB2 ALA 12 HB2 ALA 12 8.604 10.566 8.172 101 HB3 ALA 12 HB3 ALA 12 9.381 11.753 9.218 102 H ALA 13 H ALA 13 9.273 13.255 4.942 103 HA ALA 13 HA ALA 13 10.541 11.045 3.860 104 HB1 ALA 13 HB1 ALA 13 11.718 13.285 2.645 105 HB2 ALA 13 HB2 ALA 13 10.331 12.354 2.081 106 HB3 ALA 13 HB3 ALA 13 10.087 13.771 3.103 107 H ARG 14 H ARG 14 12.280 10.039 4.625 108 HA ARG 14 HA ARG 14 14.404 11.595 5.904 109 HB2 ARG 14 HB2 ARG 14 13.541 9.676 7.148 110 HB3 ARG 14 HB3 ARG 14 13.930 8.610 5.802 111 HG2 ARG 14 HG2 ARG 14 16.284 8.992 6.114 112 HG3 ARG 14 HG3 ARG 14 15.959 10.195 7.362 113 HD2 ARG 14 HD2 ARG 14 14.640 7.692 7.946 114 HD3 ARG 14 HD3 ARG 14 16.375 7.461 7.719 115 HE ARG 14 HE ARG 14 15.984 9.668 9.394 116 HH11 ARG 14 HH11 ARG 14 15.738 6.066 11.121 117 HH12 ARG 14 HH12 ARG 14 15.535 6.216 9.408 118 HH21 ARG 14 HH21 ARG 14 16.146 7.923 12.397 119 HH22 ARG 14 HH22 ARG 14 16.254 9.483 11.652 120 HN1 NH2 15 HN1 NH2 15 13.791 9.432 3.184 121 HN2 NH2 15 HN2 NH2 15 15.328 9.641 2.410 Start of MODEL 5 1 H1 ACE 1 H1 ACE 1 -7.098 1.421 7.413 2 H2 ACE 1 H2 ACE 1 -6.061 1.819 6.023 3 H3 ACE 1 H3 ACE 1 -5.461 0.733 7.301 4 H ASP 2 H ASP 2 -7.380 3.239 8.444 5 HA ASP 2 HA ASP 2 -6.970 5.161 9.594 6 HB2 ASP 2 HB2 ASP 2 -5.729 3.466 10.988 7 HB3 ASP 2 HB3 ASP 2 -4.258 3.946 10.145 8 HA PRO 3 HA PRO 3 -4.529 6.908 6.045 9 HB2 PRO 3 HB2 PRO 3 -6.441 8.682 5.295 10 HB3 PRO 3 HB3 PRO 3 -6.395 7.015 4.710 11 HG2 PRO 3 HG2 PRO 3 -8.053 8.210 6.898 12 HG3 PRO 3 HG3 PRO 3 -8.528 7.061 5.632 13 HD2 PRO 3 HD2 PRO 3 -7.979 6.290 8.168 14 HD3 PRO 3 HD3 PRO 3 -7.649 5.257 6.762 15 H GLN 4 H GLN 4 -3.281 7.678 7.960 16 HA GLN 4 HA GLN 4 -3.410 10.542 8.106 17 HB2 GLN 4 HB2 GLN 4 -4.612 8.946 10.200 18 HB3 GLN 4 HB3 GLN 4 -3.276 9.904 10.830 19 HG2 GLN 4 HG2 GLN 4 -4.483 11.757 10.776 20 HG3 GLN 4 HG3 GLN 4 -4.935 11.489 9.095 21 HE21 GLN 4 HE21 GLN 4 -6.333 12.287 11.733 22 HE22 GLN 4 HE22 GLN 4 -7.779 11.340 11.704 23 H HIS 5 H HIS 5 -2.016 7.557 9.384 24 HA HIS 5 HA HIS 5 0.457 8.823 10.132 25 HB2 HIS 5 HB2 HIS 5 -0.783 6.514 10.900 26 HB3 HIS 5 HB3 HIS 5 0.453 5.896 9.809 27 HD1 HIS 5 HD1 HIS 5 2.977 6.677 10.426 28 HD2 HIS 5 HD2 HIS 5 0.110 7.086 13.405 29 HE1 HIS 5 HE1 HIS 5 4.267 6.915 12.572 30 HN MK8 6 HNA MK8 6 -0.785 7.031 7.329 31 HB MK8 6 HB MK8 6 -0.726 5.775 5.147 32 HBA MK8 6 HBA MK8 6 -1.183 7.438 4.901 33 HD MK8 6 HD MK8 6 -1.252 7.858 2.268 34 HDA MK8 6 HDA MK8 6 -0.003 8.783 3.056 35 HE MK8 6 HE MK8 6 0.325 7.044 0.520 36 HG MK8 6 HG MK8 6 1.227 6.477 3.320 37 HGA MK8 6 HGA MK8 6 -0.306 5.756 2.913 38 HB1 MK8 6 HB1 MK8 6 2.460 6.017 4.984 39 HB1A MK8 6 HB1A MK8 6 2.567 6.188 6.717 40 HB1B MK8 6 HB1B MK8 6 1.406 5.065 6.039 41 H ARG 7 H ARG 7 -0.430 9.312 5.880 42 HA ARG 7 HA ARG 7 1.117 11.052 4.338 43 HB2 ARG 7 HB2 ARG 7 -1.320 11.300 5.091 44 HB3 ARG 7 HB3 ARG 7 -0.670 11.956 6.587 45 HG2 ARG 7 HG2 ARG 7 -0.264 13.938 5.660 46 HG3 ARG 7 HG3 ARG 7 0.470 13.212 4.230 47 HD2 ARG 7 HD2 ARG 7 -1.800 12.731 3.366 48 HD3 ARG 7 HD3 ARG 7 -2.475 13.579 4.756 49 HE ARG 7 HE ARG 7 -0.605 15.144 3.230 50 HH11 ARG 7 HH11 ARG 7 -4.560 15.544 2.732 51 HH12 ARG 7 HH12 ARG 7 -3.928 14.160 3.563 52 HH21 ARG 7 HH21 ARG 7 -3.133 17.142 1.921 53 HH22 ARG 7 HH22 ARG 7 -1.422 16.971 2.135 54 H LYS 8 H LYS 8 0.963 10.666 7.866 55 HA LYS 8 HA LYS 8 2.733 12.689 8.581 56 HB2 LYS 8 HB2 LYS 8 1.550 11.711 10.347 57 HB3 LYS 8 HB3 LYS 8 1.974 10.077 9.855 58 HG2 LYS 8 HG2 LYS 8 3.130 10.741 11.899 59 HG3 LYS 8 HG3 LYS 8 4.263 10.426 10.582 60 HD2 LYS 8 HD2 LYS 8 4.344 12.874 10.147 61 HD3 LYS 8 HD3 LYS 8 3.333 13.121 11.573 62 HE2 LYS 8 HE2 LYS 8 5.712 11.453 12.012 63 HE3 LYS 8 HE3 LYS 8 6.051 13.127 11.579 64 HZ1 LYS 8 HZ1 LYS 8 4.083 12.516 13.681 65 HZ2 LYS 8 HZ2 LYS 8 5.003 13.917 13.456 66 HZ3 LYS 8 HZ3 LYS 8 5.736 12.509 14.041 67 H LEU 9 H LEU 9 3.411 9.276 7.848 68 HA LEU 9 HA LEU 9 6.217 9.498 8.231 69 HB2 LEU 9 HB2 LEU 9 4.320 7.473 7.295 70 HB3 LEU 9 HB3 LEU 9 5.906 7.378 6.533 71 HG LEU 9 HG LEU 9 5.732 7.529 9.508 72 HD11 LEU 9 HD11 LEU 9 5.730 4.836 8.302 73 HD12 LEU 9 HD12 LEU 9 4.191 5.696 8.304 74 HD13 LEU 9 HD13 LEU 9 5.040 5.402 9.822 75 HD21 LEU 9 HD21 LEU 9 7.817 6.496 9.450 76 HD22 LEU 9 HD22 LEU 9 7.865 7.592 8.071 77 HD23 LEU 9 HD23 LEU 9 7.572 5.870 7.820 78 HN MK8 10 HNA MK8 10 4.112 9.797 5.313 79 HB MK8 10 HB MK8 10 3.343 11.230 3.569 80 HBA MK8 10 HBA MK8 10 4.333 11.545 2.171 81 HD MK8 10 HD MK8 10 1.487 10.138 2.415 82 HDA MK8 10 HDA MK8 10 2.253 10.673 0.948 83 HE MK8 10 HE MK8 10 2.097 8.474 -0.108 84 HG MK8 10 HG MK8 10 4.237 9.237 1.433 85 HGA MK8 10 HGA MK8 10 3.493 8.699 2.931 86 HB1 MK8 10 HB1 MK8 10 6.534 10.111 1.988 87 HB1A MK8 10 HB1A MK8 10 7.423 9.759 3.459 88 HB1B MK8 10 HB1B MK8 10 6.109 8.694 2.961 89 H GLN 11 H GLN 11 4.523 12.361 5.350 90 HA GLN 11 HA GLN 11 5.894 14.676 4.611 91 HB2 GLN 11 HB2 GLN 11 3.808 14.199 6.224 92 HB3 GLN 11 HB3 GLN 11 5.056 14.400 7.448 93 HG2 GLN 11 HG2 GLN 11 4.859 16.439 5.301 94 HG3 GLN 11 HG3 GLN 11 3.629 16.429 6.562 95 HE21 GLN 11 HE21 GLN 11 5.930 18.255 5.845 96 HE22 GLN 11 HE22 GLN 11 6.769 18.486 7.338 97 H ALA 12 H ALA 12 6.881 12.014 6.555 98 HA ALA 12 HA ALA 12 8.998 13.441 7.907 99 HB1 ALA 12 HB1 ALA 12 7.780 11.503 8.914 100 HB2 ALA 12 HB2 ALA 12 8.595 10.461 7.747 101 HB3 ALA 12 HB3 ALA 12 9.539 11.358 8.937 102 H ALA 13 H ALA 13 8.847 10.848 5.464 103 HA ALA 13 HA ALA 13 10.324 10.168 3.868 104 HB1 ALA 13 HB1 ALA 13 10.814 11.815 2.449 105 HB2 ALA 13 HB2 ALA 13 10.079 12.905 3.628 106 HB3 ALA 13 HB3 ALA 13 11.825 12.643 3.634 107 H ARG 14 H ARG 14 12.919 10.667 3.286 108 HA ARG 14 HA ARG 14 14.267 9.444 5.518 109 HB2 ARG 14 HB2 ARG 14 15.384 10.321 2.848 110 HB3 ARG 14 HB3 ARG 14 16.175 9.261 4.007 111 HG2 ARG 14 HG2 ARG 14 14.085 7.768 3.701 112 HG3 ARG 14 HG3 ARG 14 13.837 8.710 2.230 113 HD2 ARG 14 HD2 ARG 14 16.583 7.789 2.553 114 HD3 ARG 14 HD3 ARG 14 15.418 6.469 2.474 115 HE ARG 14 HE ARG 14 16.178 8.245 0.344 116 HH11 ARG 14 HH11 ARG 14 13.025 5.803 -0.006 117 HH12 ARG 14 HH12 ARG 14 13.709 6.111 1.557 118 HH21 ARG 14 HH21 ARG 14 13.923 6.789 -1.867 119 HH22 ARG 14 HH22 ARG 14 15.286 7.848 -1.717 120 HN1 NH2 15 HN1 NH2 15 15.225 10.513 7.114 121 HN2 NH2 15 HN2 NH2 15 15.901 12.105 7.016 Start of MODEL 6 1 H1 ACE 1 H1 ACE 1 -7.072 1.138 7.886 2 H2 ACE 1 H2 ACE 1 -5.968 1.516 6.542 3 H3 ACE 1 H3 ACE 1 -5.491 0.328 7.782 4 H ASP 2 H ASP 2 -4.357 2.926 6.814 5 HA ASP 2 HA ASP 2 -4.531 4.642 9.145 6 HB2 ASP 2 HB2 ASP 2 -1.989 4.575 9.391 7 HB3 ASP 2 HB3 ASP 2 -2.883 3.193 10.014 8 HA PRO 3 HA PRO 3 -3.762 6.747 5.058 9 HB2 PRO 3 HB2 PRO 3 -5.848 8.471 5.276 10 HB3 PRO 3 HB3 PRO 3 -6.007 6.855 4.579 11 HG2 PRO 3 HG2 PRO 3 -6.686 7.803 7.335 12 HG3 PRO 3 HG3 PRO 3 -7.602 6.728 6.265 13 HD2 PRO 3 HD2 PRO 3 -6.080 5.802 8.305 14 HD3 PRO 3 HD3 PRO 3 -6.313 4.891 6.798 15 H GLN 4 H GLN 4 -4.295 7.791 8.343 16 HA GLN 4 HA GLN 4 -3.365 10.475 7.932 17 HB2 GLN 4 HB2 GLN 4 -3.602 8.961 10.535 18 HB3 GLN 4 HB3 GLN 4 -3.515 10.706 10.332 19 HG2 GLN 4 HG2 GLN 4 -5.680 10.018 8.792 20 HG3 GLN 4 HG3 GLN 4 -5.797 8.914 10.159 21 HE21 GLN 4 HE21 GLN 4 -6.103 12.150 9.075 22 HE22 GLN 4 HE22 GLN 4 -6.642 12.834 10.565 23 H HIS 5 H HIS 5 -2.020 7.722 9.762 24 HA HIS 5 HA HIS 5 0.503 8.851 10.198 25 HB2 HIS 5 HB2 HIS 5 -0.740 6.556 10.990 26 HB3 HIS 5 HB3 HIS 5 0.455 5.921 9.864 27 HD1 HIS 5 HD1 HIS 5 2.938 6.119 10.533 28 HD2 HIS 5 HD2 HIS 5 0.300 7.654 13.351 29 HE1 HIS 5 HE1 HIS 5 4.307 6.468 12.613 30 HN MK8 6 HNA MK8 6 -0.767 6.978 7.399 31 HB MK8 6 HB MK8 6 -0.690 5.777 5.147 32 HBA MK8 6 HBA MK8 6 -1.179 7.438 4.939 33 HD MK8 6 HD MK8 6 -1.355 7.747 2.329 34 HDA MK8 6 HDA MK8 6 -0.181 8.810 3.068 35 HE MK8 6 HE MK8 6 0.186 7.101 0.522 36 HG MK8 6 HG MK8 6 1.283 6.681 3.378 37 HGA MK8 6 HGA MK8 6 -0.142 5.760 2.966 38 HB1 MK8 6 HB1 MK8 6 2.558 6.207 6.776 39 HB1A MK8 6 HB1A MK8 6 1.406 5.096 6.078 40 HB1B MK8 6 HB1B MK8 6 2.459 6.059 5.041 41 H ARG 7 H ARG 7 -0.458 9.362 5.964 42 HA ARG 7 HA ARG 7 1.074 11.092 4.399 43 HB2 ARG 7 HB2 ARG 7 -1.345 11.360 5.199 44 HB3 ARG 7 HB3 ARG 7 -0.660 12.006 6.684 45 HG2 ARG 7 HG2 ARG 7 -1.203 13.864 5.349 46 HG3 ARG 7 HG3 ARG 7 0.552 13.690 5.246 47 HD2 ARG 7 HD2 ARG 7 0.409 13.559 3.037 48 HD3 ARG 7 HD3 ARG 7 -0.602 12.122 3.184 49 HE ARG 7 HE ARG 7 -2.443 13.404 2.710 50 HH11 ARG 7 HH11 ARG 7 -0.568 16.931 2.978 51 HH12 ARG 7 HH12 ARG 7 0.249 15.481 3.461 52 HH21 ARG 7 HH21 ARG 7 -2.717 16.831 2.191 53 HH22 ARG 7 HH22 ARG 7 -3.529 15.305 2.073 54 H LYS 8 H LYS 8 0.983 10.695 7.929 55 HA LYS 8 HA LYS 8 2.785 12.701 8.617 56 HB2 LYS 8 HB2 LYS 8 1.625 11.727 10.402 57 HB3 LYS 8 HB3 LYS 8 2.024 10.092 9.896 58 HG2 LYS 8 HG2 LYS 8 3.226 10.735 11.919 59 HG3 LYS 8 HG3 LYS 8 4.331 10.415 10.580 60 HD2 LYS 8 HD2 LYS 8 4.427 12.864 10.154 61 HD3 LYS 8 HD3 LYS 8 3.446 13.115 11.598 62 HE2 LYS 8 HE2 LYS 8 5.929 11.491 11.823 63 HE3 LYS 8 HE3 LYS 8 6.078 13.241 11.685 64 HZ1 LYS 8 HZ1 LYS 8 5.891 13.062 13.920 65 HZ2 LYS 8 HZ2 LYS 8 4.989 11.634 13.864 66 HZ3 LYS 8 HZ3 LYS 8 4.241 13.119 13.559 67 H LEU 9 H LEU 9 3.416 9.286 7.860 68 HA LEU 9 HA LEU 9 6.231 9.478 8.191 69 HB2 LEU 9 HB2 LEU 9 4.299 7.476 7.285 70 HB3 LEU 9 HB3 LEU 9 5.869 7.366 6.493 71 HG LEU 9 HG LEU 9 5.751 7.508 9.472 72 HD11 LEU 9 HD11 LEU 9 4.096 5.775 8.588 73 HD12 LEU 9 HD12 LEU 9 5.317 5.228 9.734 74 HD13 LEU 9 HD13 LEU 9 5.514 4.897 8.015 75 HD21 LEU 9 HD21 LEU 9 7.817 6.407 9.362 76 HD22 LEU 9 HD22 LEU 9 7.867 7.576 8.043 77 HD23 LEU 9 HD23 LEU 9 7.546 5.875 7.704 78 HN MK8 10 HNA MK8 10 4.077 9.809 5.319 79 HB MK8 10 HB MK8 10 3.267 11.233 3.595 80 HBA MK8 10 HBA MK8 10 4.226 11.545 2.174 81 HD MK8 10 HD MK8 10 1.382 10.128 2.492 82 HDA MK8 10 HDA MK8 10 2.121 10.713 1.023 83 HE MK8 10 HE MK8 10 1.953 8.542 -0.089 84 HG MK8 10 HG MK8 10 4.111 9.249 1.428 85 HGA MK8 10 HGA MK8 10 3.404 8.698 2.941 86 HB1 MK8 10 HB1 MK8 10 6.043 8.706 2.936 87 HB1A MK8 10 HB1A MK8 10 6.416 10.119 1.936 88 HB1B MK8 10 HB1B MK8 10 7.355 9.800 3.384 89 H GLN 11 H GLN 11 4.510 12.369 5.353 90 HA GLN 11 HA GLN 11 5.914 14.667 4.595 91 HB2 GLN 11 HB2 GLN 11 3.814 14.234 6.198 92 HB3 GLN 11 HB3 GLN 11 5.058 14.410 7.429 93 HG2 GLN 11 HG2 GLN 11 5.137 16.476 5.365 94 HG3 GLN 11 HG3 GLN 11 3.643 16.448 6.301 95 HE21 GLN 11 HE21 GLN 11 3.636 17.392 8.226 96 HE22 GLN 11 HE22 GLN 11 5.034 17.934 9.085 97 H ALA 12 H ALA 12 6.844 12.000 6.565 98 HA ALA 12 HA ALA 12 8.978 13.394 7.920 99 HB1 ALA 12 HB1 ALA 12 9.573 11.150 8.772 100 HB2 ALA 12 HB2 ALA 12 7.888 11.578 9.069 101 HB3 ALA 12 HB3 ALA 12 8.296 10.461 7.768 102 H ALA 13 H ALA 13 8.925 10.640 5.646 103 HA ALA 13 HA ALA 13 11.706 10.985 5.008 104 HB1 ALA 13 HB1 ALA 13 11.122 8.769 4.886 105 HB2 ALA 13 HB2 ALA 13 9.553 9.107 4.157 106 HB3 ALA 13 HB3 ALA 13 11.019 9.232 3.186 107 H ARG 14 H ARG 14 12.292 10.951 2.569 108 HA ARG 14 HA ARG 14 11.397 13.426 1.468 109 HB2 ARG 14 HB2 ARG 14 13.253 11.268 0.477 110 HB3 ARG 14 HB3 ARG 14 12.862 12.681 -0.496 111 HG2 ARG 14 HG2 ARG 14 14.726 13.486 0.483 112 HG3 ARG 14 HG3 ARG 14 13.585 13.912 1.761 113 HD2 ARG 14 HD2 ARG 14 14.492 12.454 3.199 114 HD3 ARG 14 HD3 ARG 14 14.602 11.187 1.979 115 HE ARG 14 HE ARG 14 16.574 13.076 1.425 116 HH11 ARG 14 HH11 ARG 14 17.416 10.501 4.375 117 HH12 ARG 14 HH12 ARG 14 15.768 10.773 3.907 118 HH21 ARG 14 HH21 ARG 14 19.107 11.619 3.308 119 HH22 ARG 14 HH22 ARG 14 18.747 12.731 2.032 120 HN1 NH2 15 HN1 NH2 15 11.171 10.035 0.335 121 HN2 NH2 15 HN2 NH2 15 9.793 10.279 -0.686 Start of MODEL 7 1 H1 ACE 1 H1 ACE 1 -3.502 0.661 10.222 2 H2 ACE 1 H2 ACE 1 -2.610 0.998 8.719 3 H3 ACE 1 H3 ACE 1 -2.434 2.083 10.117 4 H ASP 2 H ASP 2 -3.769 3.714 10.359 5 HA ASP 2 HA ASP 2 -6.225 3.811 8.759 6 HB2 ASP 2 HB2 ASP 2 -5.349 5.055 11.315 7 HB3 ASP 2 HB3 ASP 2 -6.448 5.987 10.302 8 HA PRO 3 HA PRO 3 -4.758 6.897 6.010 9 HB2 PRO 3 HB2 PRO 3 -6.912 8.531 5.756 10 HB3 PRO 3 HB3 PRO 3 -6.849 6.907 5.057 11 HG2 PRO 3 HG2 PRO 3 -8.145 7.828 7.593 12 HG3 PRO 3 HG3 PRO 3 -8.764 6.713 6.359 13 HD2 PRO 3 HD2 PRO 3 -7.681 5.855 8.689 14 HD3 PRO 3 HD3 PRO 3 -7.545 4.935 7.176 15 H GLN 4 H GLN 4 -3.227 7.678 7.694 16 HA GLN 4 HA GLN 4 -3.379 10.487 7.959 17 HB2 GLN 4 HB2 GLN 4 -4.983 9.729 9.767 18 HB3 GLN 4 HB3 GLN 4 -3.600 9.017 10.587 19 HG2 GLN 4 HG2 GLN 4 -3.645 11.016 11.643 20 HG3 GLN 4 HG3 GLN 4 -2.626 11.455 10.273 21 HE21 GLN 4 HE21 GLN 4 -3.185 13.604 10.305 22 HE22 GLN 4 HE22 GLN 4 -4.751 14.173 9.853 23 H HIS 5 H HIS 5 -2.027 7.652 9.649 24 HA HIS 5 HA HIS 5 0.479 8.836 10.182 25 HB2 HIS 5 HB2 HIS 5 -0.739 6.576 11.020 26 HB3 HIS 5 HB3 HIS 5 0.381 5.896 9.844 27 HD1 HIS 5 HD1 HIS 5 2.952 6.287 10.318 28 HD2 HIS 5 HD2 HIS 5 0.390 7.379 13.402 29 HE1 HIS 5 HE1 HIS 5 4.414 6.537 12.349 30 HN MK8 6 HNA MK8 6 -0.792 7.041 7.388 31 HB MK8 6 HB MK8 6 -0.749 5.805 5.178 32 HBA MK8 6 HBA MK8 6 -1.208 7.472 4.961 33 HD MK8 6 HD MK8 6 -1.345 7.839 2.318 34 HDA MK8 6 HDA MK8 6 -0.128 8.832 3.084 35 HE MK8 6 HE MK8 6 0.214 7.118 0.537 36 HG MK8 6 HG MK8 6 1.217 6.607 3.366 37 HGA MK8 6 HGA MK8 6 -0.269 5.788 2.960 38 HB1 MK8 6 HB1 MK8 6 2.427 6.037 5.013 39 HB1A MK8 6 HB1A MK8 6 2.545 6.198 6.747 40 HB1B MK8 6 HB1B MK8 6 1.380 5.082 6.068 41 H ARG 7 H ARG 7 -0.443 9.336 5.932 42 HA ARG 7 HA ARG 7 1.097 11.070 4.380 43 HB2 ARG 7 HB2 ARG 7 -1.328 11.333 5.154 44 HB3 ARG 7 HB3 ARG 7 -0.665 11.975 6.650 45 HG2 ARG 7 HG2 ARG 7 0.453 13.232 4.273 46 HG3 ARG 7 HG3 ARG 7 -1.296 13.427 4.414 47 HD2 ARG 7 HD2 ARG 7 -1.142 14.673 6.317 48 HD3 ARG 7 HD3 ARG 7 0.341 13.879 6.847 49 HE ARG 7 HE ARG 7 1.519 15.537 5.825 50 HH11 ARG 7 HH11 ARG 7 -1.413 16.808 3.418 51 HH12 ARG 7 HH12 ARG 7 -1.660 15.413 4.414 52 HH21 ARG 7 HH21 ARG 7 0.586 17.923 3.475 53 HH22 ARG 7 HH22 ARG 7 1.857 17.375 4.517 54 H LYS 8 H LYS 8 0.974 10.684 7.912 55 HA LYS 8 HA LYS 8 2.762 12.695 8.611 56 HB2 LYS 8 HB2 LYS 8 1.599 11.727 10.391 57 HB3 LYS 8 HB3 LYS 8 1.997 10.090 9.888 58 HG2 LYS 8 HG2 LYS 8 3.177 10.778 11.931 59 HG3 LYS 8 HG3 LYS 8 4.276 10.368 10.611 60 HD2 LYS 8 HD2 LYS 8 5.163 12.416 10.616 61 HD3 LYS 8 HD3 LYS 8 3.570 13.175 10.569 62 HE2 LYS 8 HE2 LYS 8 4.878 13.803 12.568 63 HE3 LYS 8 HE3 LYS 8 3.366 12.988 12.967 64 HZ1 LYS 8 HZ1 LYS 8 5.372 12.245 14.244 65 HZ2 LYS 8 HZ2 LYS 8 5.961 11.567 12.809 66 HZ3 LYS 8 HZ3 LYS 8 4.512 11.008 13.476 67 H LEU 9 H LEU 9 3.412 9.286 7.852 68 HA LEU 9 HA LEU 9 6.223 9.488 8.212 69 HB2 LEU 9 HB2 LEU 9 4.306 7.478 7.305 70 HB3 LEU 9 HB3 LEU 9 5.872 7.377 6.503 71 HG LEU 9 HG LEU 9 5.755 7.505 9.486 72 HD11 LEU 9 HD11 LEU 9 4.909 5.464 9.766 73 HD12 LEU 9 HD12 LEU 9 5.851 4.801 8.432 74 HD13 LEU 9 HD13 LEU 9 4.311 5.599 8.113 75 HD21 LEU 9 HD21 LEU 9 7.585 5.890 7.746 76 HD22 LEU 9 HD22 LEU 9 7.848 6.488 9.382 77 HD23 LEU 9 HD23 LEU 9 7.866 7.610 8.020 78 HN MK8 10 HNA MK8 10 4.085 9.799 5.334 79 HB MK8 10 HB MK8 10 3.278 11.275 3.598 80 HBA MK8 10 HBA MK8 10 4.256 11.568 2.187 81 HD MK8 10 HD MK8 10 1.379 10.184 2.462 82 HDA MK8 10 HDA MK8 10 2.142 10.745 0.999 83 HE MK8 10 HE MK8 10 1.958 8.569 -0.093 84 HG MK8 10 HG MK8 10 4.108 9.270 1.445 85 HGA MK8 10 HGA MK8 10 3.379 8.736 2.950 86 HB1 MK8 10 HB1 MK8 10 6.448 10.126 1.974 87 HB1A MK8 10 HB1A MK8 10 7.289 9.654 3.442 88 HB1B MK8 10 HB1B MK8 10 5.933 8.699 2.892 89 H GLN 11 H GLN 11 4.518 12.374 5.357 90 HA GLN 11 HA GLN 11 5.901 14.681 4.614 91 HB2 GLN 11 HB2 GLN 11 3.821 14.223 6.231 92 HB3 GLN 11 HB3 GLN 11 5.072 14.396 7.454 93 HG2 GLN 11 HG2 GLN 11 5.276 16.497 5.504 94 HG3 GLN 11 HG3 GLN 11 3.645 16.423 6.172 95 HE21 GLN 11 HE21 GLN 11 3.471 16.415 8.529 96 HE22 GLN 11 HE22 GLN 11 4.623 17.314 9.451 97 H ALA 12 H ALA 12 6.880 12.009 6.548 98 HA ALA 12 HA ALA 12 9.333 13.460 7.305 99 HB1 ALA 12 HB1 ALA 12 8.251 13.010 9.333 100 HB2 ALA 12 HB2 ALA 12 7.772 11.392 8.820 101 HB3 ALA 12 HB3 ALA 12 9.462 11.737 9.182 102 H ALA 13 H ALA 13 9.866 12.669 5.032 103 HA ALA 13 HA ALA 13 11.279 10.116 5.287 104 HB1 ALA 13 HB1 ALA 13 10.585 9.733 2.805 105 HB2 ALA 13 HB2 ALA 13 9.476 9.293 4.106 106 HB3 ALA 13 HB3 ALA 13 9.238 10.797 3.213 107 H ARG 14 H ARG 14 13.242 10.055 4.287 108 HA ARG 14 HA ARG 14 14.099 12.543 2.974 109 HB2 ARG 14 HB2 ARG 14 15.299 11.994 5.045 110 HB3 ARG 14 HB3 ARG 14 15.756 10.436 4.371 111 HG2 ARG 14 HG2 ARG 14 17.061 11.549 2.642 112 HG3 ARG 14 HG3 ARG 14 16.585 13.121 3.290 113 HD2 ARG 14 HD2 ARG 14 18.167 11.009 4.750 114 HD3 ARG 14 HD3 ARG 14 18.821 12.484 4.042 115 HE ARG 14 HE ARG 14 16.769 13.134 5.858 116 HH11 ARG 14 HH11 ARG 14 20.444 12.573 7.340 117 HH12 ARG 14 HH12 ARG 14 20.037 11.937 5.781 118 HH21 ARG 14 HH21 ARG 14 18.882 13.732 8.552 119 HH22 ARG 14 HH22 ARG 14 17.293 13.975 7.913 120 HN1 NH2 15 HN1 NH2 15 15.109 12.521 0.996 121 HN2 NH2 15 HN2 NH2 15 15.255 11.106 0.007 Start of MODEL 8 1 H1 ACE 1 H1 ACE 1 -4.041 0.988 11.641 2 H2 ACE 1 H2 ACE 1 -3.375 2.448 12.410 3 H3 ACE 1 H3 ACE 1 -4.848 1.691 13.063 4 H ASP 2 H ASP 2 -3.668 4.132 11.215 5 HA ASP 2 HA ASP 2 -6.064 4.330 9.534 6 HB2 ASP 2 HB2 ASP 2 -5.206 6.177 11.700 7 HB3 ASP 2 HB3 ASP 2 -5.819 6.911 10.222 8 HA PRO 3 HA PRO 3 -3.404 5.761 6.359 9 HB2 PRO 3 HB2 PRO 3 -4.922 7.641 5.120 10 HB3 PRO 3 HB3 PRO 3 -5.253 5.907 5.003 11 HG2 PRO 3 HG2 PRO 3 -6.536 7.970 6.755 12 HG3 PRO 3 HG3 PRO 3 -7.292 6.656 5.834 13 HD2 PRO 3 HD2 PRO 3 -6.825 6.486 8.496 14 HD3 PRO 3 HD3 PRO 3 -6.773 5.070 7.423 15 H GLN 4 H GLN 4 -4.613 8.032 8.676 16 HA GLN 4 HA GLN 4 -3.392 10.392 7.879 17 HB2 GLN 4 HB2 GLN 4 -4.616 9.360 10.263 18 HB3 GLN 4 HB3 GLN 4 -3.170 10.265 10.691 19 HG2 GLN 4 HG2 GLN 4 -4.446 11.857 8.814 20 HG3 GLN 4 HG3 GLN 4 -5.750 11.212 9.813 21 HE21 GLN 4 HE21 GLN 4 -4.932 11.150 12.261 22 HE22 GLN 4 HE22 GLN 4 -4.371 12.683 12.827 23 H HIS 5 H HIS 5 -2.040 7.599 9.517 24 HA HIS 5 HA HIS 5 0.455 8.824 10.161 25 HB2 HIS 5 HB2 HIS 5 -0.716 6.634 11.088 26 HB3 HIS 5 HB3 HIS 5 0.226 5.869 9.814 27 HD1 HIS 5 HD1 HIS 5 2.698 7.905 10.241 28 HD2 HIS 5 HD2 HIS 5 0.861 5.530 13.110 29 HE1 HIS 5 HE1 HIS 5 4.412 7.596 12.054 30 HN MK8 6 HNA MK8 6 -0.802 7.107 7.288 31 HB MK8 6 HB MK8 6 -0.629 5.799 5.021 32 HBA MK8 6 HBA MK8 6 -0.988 7.472 4.693 33 HD MK8 6 HD MK8 6 -1.130 7.196 2.041 34 HDA MK8 6 HDA MK8 6 -0.290 8.571 2.728 35 HE MK8 6 HE MK8 6 0.542 6.860 0.337 36 HG MK8 6 HG MK8 6 1.557 6.888 3.403 37 HGA MK8 6 HGA MK8 6 0.432 5.608 3.012 38 HB1 MK8 6 HB1 MK8 6 2.549 6.168 6.844 39 HB1A MK8 6 HB1A MK8 6 1.473 5.087 6.003 40 HB1B MK8 6 HB1B MK8 6 2.601 6.101 5.103 41 H ARG 7 H ARG 7 -0.454 9.328 5.908 42 HA ARG 7 HA ARG 7 1.094 11.065 4.362 43 HB2 ARG 7 HB2 ARG 7 -1.313 11.378 5.033 44 HB3 ARG 7 HB3 ARG 7 -0.740 11.877 6.620 45 HG2 ARG 7 HG2 ARG 7 -1.050 13.896 5.576 46 HG3 ARG 7 HG3 ARG 7 0.665 13.602 5.277 47 HD2 ARG 7 HD2 ARG 7 -0.323 12.415 3.115 48 HD3 ARG 7 HD3 ARG 7 -1.636 13.551 3.402 49 HE ARG 7 HE ARG 7 0.939 14.154 2.366 50 HH11 ARG 7 HH11 ARG 7 -1.219 17.076 4.048 51 HH12 ARG 7 HH12 ARG 7 -1.613 15.419 4.366 52 HH21 ARG 7 HH21 ARG 7 0.537 17.594 2.668 53 HH22 ARG 7 HH22 ARG 7 1.470 16.331 1.939 54 H LYS 8 H LYS 8 0.958 10.676 7.892 55 HA LYS 8 HA LYS 8 2.741 12.687 8.601 56 HB2 LYS 8 HB2 LYS 8 1.572 11.716 10.376 57 HB3 LYS 8 HB3 LYS 8 1.970 10.079 9.872 58 HG2 LYS 8 HG2 LYS 8 3.144 10.766 11.920 59 HG3 LYS 8 HG3 LYS 8 4.248 10.360 10.605 60 HD2 LYS 8 HD2 LYS 8 5.147 12.397 10.643 61 HD3 LYS 8 HD3 LYS 8 3.558 13.158 10.537 62 HE2 LYS 8 HE2 LYS 8 3.286 12.869 12.967 63 HE3 LYS 8 HE3 LYS 8 4.900 12.167 13.051 64 HZ1 LYS 8 HZ1 LYS 8 5.009 14.465 13.657 65 HZ2 LYS 8 HZ2 LYS 8 4.215 14.941 12.241 66 HZ3 LYS 8 HZ3 LYS 8 5.769 14.279 12.158 67 H LEU 9 H LEU 9 3.397 9.277 7.840 68 HA LEU 9 HA LEU 9 6.208 9.483 8.212 69 HB2 LEU 9 HB2 LEU 9 4.294 7.472 7.296 70 HB3 LEU 9 HB3 LEU 9 5.862 7.373 6.499 71 HG LEU 9 HG LEU 9 5.734 7.497 9.482 72 HD11 LEU 9 HD11 LEU 9 5.878 4.790 8.565 73 HD12 LEU 9 HD12 LEU 9 4.384 5.534 7.997 74 HD13 LEU 9 HD13 LEU 9 4.762 5.521 9.721 75 HD21 LEU 9 HD21 LEU 9 7.598 6.254 7.464 76 HD22 LEU 9 HD22 LEU 9 7.752 6.064 9.211 77 HD23 LEU 9 HD23 LEU 9 7.905 7.662 8.480 78 HN MK8 10 HNA MK8 10 4.092 9.805 5.301 79 HB MK8 10 HB MK8 10 3.306 11.191 3.559 80 HBA MK8 10 HBA MK8 10 4.287 11.501 2.150 81 HD MK8 10 HD MK8 10 1.459 9.835 2.526 82 HDA MK8 10 HDA MK8 10 2.132 10.586 1.094 83 HE MK8 10 HE MK8 10 2.257 8.422 -0.113 84 HG MK8 10 HG MK8 10 4.238 9.201 1.436 85 HGA MK8 10 HGA MK8 10 3.571 8.638 2.960 86 HB1 MK8 10 HB1 MK8 10 7.420 9.805 3.446 87 HB1A MK8 10 HB1A MK8 10 6.128 8.705 2.975 88 HB1B MK8 10 HB1B MK8 10 6.513 10.119 1.977 89 H GLN 11 H GLN 11 4.510 12.370 5.355 90 HA GLN 11 HA GLN 11 5.890 14.682 4.617 91 HB2 GLN 11 HB2 GLN 11 3.808 14.213 6.233 92 HB3 GLN 11 HB3 GLN 11 5.061 14.394 7.457 93 HG2 GLN 11 HG2 GLN 11 4.658 16.433 5.298 94 HG3 GLN 11 HG3 GLN 11 3.732 16.463 6.798 95 HE21 GLN 11 HE21 GLN 11 6.245 17.833 5.345 96 HE22 GLN 11 HE22 GLN 11 7.247 18.202 6.703 97 H ALA 12 H ALA 12 6.873 12.004 6.544 98 HA ALA 12 HA ALA 12 8.862 13.260 8.110 99 HB1 ALA 12 HB1 ALA 12 7.823 10.913 8.351 100 HB2 ALA 12 HB2 ALA 12 9.063 10.416 7.199 101 HB3 ALA 12 HB3 ALA 12 9.531 11.126 8.744 102 H ALA 13 H ALA 13 8.963 11.667 4.945 103 HA ALA 13 HA ALA 13 11.766 11.912 4.585 104 HB1 ALA 13 HB1 ALA 13 10.282 10.327 3.355 105 HB2 ALA 13 HB2 ALA 13 9.681 11.697 2.422 106 HB3 ALA 13 HB3 ALA 13 11.381 11.243 2.324 107 H ARG 14 H ARG 14 12.636 13.905 4.772 108 HA ARG 14 HA ARG 14 11.982 15.847 2.719 109 HB2 ARG 14 HB2 ARG 14 11.689 17.698 4.292 110 HB3 ARG 14 HB3 ARG 14 10.462 16.464 4.540 111 HG2 ARG 14 HG2 ARG 14 11.032 16.882 6.700 112 HG3 ARG 14 HG3 ARG 14 12.185 15.597 6.336 113 HD2 ARG 14 HD2 ARG 14 13.963 17.093 6.109 114 HD3 ARG 14 HD3 ARG 14 12.890 18.479 5.906 115 HE ARG 14 HE ARG 14 12.478 17.378 8.453 116 HH11 ARG 14 HH11 ARG 14 15.584 19.872 8.044 117 HH12 ARG 14 HH12 ARG 14 14.900 19.109 6.647 118 HH21 ARG 14 HH21 ARG 14 14.713 19.453 10.122 119 HH22 ARG 14 HH22 ARG 14 13.370 18.376 10.301 120 HN1 NH2 15 HN1 NH2 15 13.447 17.963 3.335 121 HN2 NH2 15 HN2 NH2 15 15.107 17.554 3.616 Start of MODEL 9 1 H1 ACE 1 H1 ACE 1 -3.337 0.912 12.045 2 H2 ACE 1 H2 ACE 1 -2.243 2.315 12.074 3 H3 ACE 1 H3 ACE 1 -3.512 2.150 13.311 4 H ASP 2 H ASP 2 -3.319 4.439 11.932 5 HA ASP 2 HA ASP 2 -5.758 4.369 10.301 6 HB2 ASP 2 HB2 ASP 2 -4.577 6.322 12.184 7 HB3 ASP 2 HB3 ASP 2 -5.355 7.007 10.759 8 HA PRO 3 HA PRO 3 -3.730 5.566 6.601 9 HB2 PRO 3 HB2 PRO 3 -5.469 7.356 5.529 10 HB3 PRO 3 HB3 PRO 3 -5.796 5.620 5.596 11 HG2 PRO 3 HG2 PRO 3 -6.765 7.802 7.403 12 HG3 PRO 3 HG3 PRO 3 -7.661 6.427 6.729 13 HD2 PRO 3 HD2 PRO 3 -6.718 6.446 9.266 14 HD3 PRO 3 HD3 PRO 3 -6.845 4.959 8.305 15 H GLN 4 H GLN 4 -4.529 7.998 8.934 16 HA GLN 4 HA GLN 4 -3.366 10.241 7.687 17 HB2 GLN 4 HB2 GLN 4 -4.446 9.571 10.289 18 HB3 GLN 4 HB3 GLN 4 -3.012 10.580 10.439 19 HG2 GLN 4 HG2 GLN 4 -5.361 11.254 8.684 20 HG3 GLN 4 HG3 GLN 4 -5.171 11.821 10.343 21 HE21 GLN 4 HE21 GLN 4 -2.839 12.746 10.693 22 HE22 GLN 4 HE22 GLN 4 -2.347 13.906 9.511 23 H HIS 5 H HIS 5 -2.034 7.688 9.709 24 HA HIS 5 HA HIS 5 0.487 8.828 10.195 25 HB2 HIS 5 HB2 HIS 5 -0.695 6.642 11.120 26 HB3 HIS 5 HB3 HIS 5 0.240 5.876 9.840 27 HD1 HIS 5 HD1 HIS 5 2.919 7.063 9.984 28 HD2 HIS 5 HD2 HIS 5 0.685 6.367 13.416 29 HE1 HIS 5 HE1 HIS 5 4.589 6.953 11.862 30 HN MK8 6 HNA MK8 6 -0.811 7.107 7.341 31 HB MK8 6 HB MK8 6 -0.703 5.841 5.056 32 HBA MK8 6 HBA MK8 6 -1.053 7.526 4.789 33 HD MK8 6 HD MK8 6 -1.283 7.420 2.159 34 HDA MK8 6 HDA MK8 6 -0.345 8.713 2.866 35 HE MK8 6 HE MK8 6 0.315 7.050 0.382 36 HG MK8 6 HG MK8 6 1.441 6.923 3.393 37 HGA MK8 6 HGA MK8 6 0.247 5.713 2.983 38 HB1 MK8 6 HB1 MK8 6 1.406 5.088 6.059 39 HB1A MK8 6 HB1A MK8 6 2.491 6.047 5.052 40 HB1B MK8 6 HB1B MK8 6 2.553 6.185 6.791 41 H ARG 7 H ARG 7 -0.457 9.343 5.939 42 HA ARG 7 HA ARG 7 1.084 11.075 4.387 43 HB2 ARG 7 HB2 ARG 7 -1.310 11.410 5.058 44 HB3 ARG 7 HB3 ARG 7 -0.741 11.878 6.654 45 HG2 ARG 7 HG2 ARG 7 -0.000 13.899 5.952 46 HG3 ARG 7 HG3 ARG 7 0.418 13.310 4.342 47 HD2 ARG 7 HD2 ARG 7 -2.453 13.317 5.033 48 HD3 ARG 7 HD3 ARG 7 -1.692 14.895 4.839 49 HE ARG 7 HE ARG 7 -2.383 13.081 2.773 50 HH11 ARG 7 HH11 ARG 7 0.509 15.763 2.083 51 HH12 ARG 7 HH12 ARG 7 0.049 15.387 3.711 52 HH21 ARG 7 HH21 ARG 7 -0.535 14.726 0.328 53 HH22 ARG 7 HH22 ARG 7 -1.787 13.564 0.626 54 H LYS 8 H LYS 8 0.956 10.710 7.921 55 HA LYS 8 HA LYS 8 2.757 12.706 8.617 56 HB2 LYS 8 HB2 LYS 8 1.593 11.743 10.400 57 HB3 LYS 8 HB3 LYS 8 1.984 10.103 9.894 58 HG2 LYS 8 HG2 LYS 8 3.172 10.787 11.934 59 HG3 LYS 8 HG3 LYS 8 4.266 10.373 10.614 60 HD2 LYS 8 HD2 LYS 8 5.164 12.413 10.622 61 HD3 LYS 8 HD3 LYS 8 3.576 13.181 10.567 62 HE2 LYS 8 HE2 LYS 8 3.450 12.591 13.074 63 HE3 LYS 8 HE3 LYS 8 5.194 12.357 12.956 64 HZ1 LYS 8 HZ1 LYS 8 4.403 14.807 11.751 65 HZ2 LYS 8 HZ2 LYS 8 5.517 14.536 12.993 66 HZ3 LYS 8 HZ3 LYS 8 3.877 14.735 13.356 67 H LEU 9 H LEU 9 3.395 9.293 7.856 68 HA LEU 9 HA LEU 9 6.208 9.488 8.213 69 HB2 LEU 9 HB2 LEU 9 4.283 7.483 7.308 70 HB3 LEU 9 HB3 LEU 9 5.848 7.378 6.502 71 HG LEU 9 HG LEU 9 5.735 7.506 9.484 72 HD11 LEU 9 HD11 LEU 9 5.822 4.801 8.433 73 HD12 LEU 9 HD12 LEU 9 4.285 5.602 8.112 74 HD13 LEU 9 HD13 LEU 9 4.880 5.470 9.767 75 HD21 LEU 9 HD21 LEU 9 7.559 5.922 7.699 76 HD22 LEU 9 HD22 LEU 9 7.816 6.428 9.369 77 HD23 LEU 9 HD23 LEU 9 7.853 7.622 8.070 78 HN MK8 10 HNA MK8 10 4.066 9.819 5.345 79 HB MK8 10 HB MK8 10 3.250 11.255 3.605 80 HBA MK8 10 HBA MK8 10 4.219 11.564 2.194 81 HD MK8 10 HD MK8 10 1.336 10.010 2.540 82 HDA MK8 10 HDA MK8 10 2.033 10.738 1.109 83 HE MK8 10 HE MK8 10 2.027 8.602 -0.121 84 HG MK8 10 HG MK8 10 4.085 9.285 1.430 85 HGA MK8 10 HGA MK8 10 3.403 8.714 2.948 86 HB1 MK8 10 HB1 MK8 10 5.876 8.694 2.874 87 HB1A MK8 10 HB1A MK8 10 6.476 10.114 2.002 88 HB1B MK8 10 HB1B MK8 10 7.244 9.567 3.489 89 H GLN 11 H GLN 11 4.514 12.384 5.362 90 HA GLN 11 HA GLN 11 5.909 14.684 4.617 91 HB2 GLN 11 HB2 GLN 11 3.888 14.087 6.396 92 HB3 GLN 11 HB3 GLN 11 5.199 14.590 7.456 93 HG2 GLN 11 HG2 GLN 11 3.696 16.434 6.823 94 HG3 GLN 11 HG3 GLN 11 5.370 16.703 6.338 95 HE21 GLN 11 HE21 GLN 11 2.698 14.873 4.896 96 HE22 GLN 11 HE22 GLN 11 2.751 15.667 3.363 97 H ALA 12 H ALA 12 6.881 12.003 6.542 98 HA ALA 12 HA ALA 12 9.001 13.371 7.924 99 HB1 ALA 12 HB1 ALA 12 9.250 11.475 9.116 100 HB2 ALA 12 HB2 ALA 12 7.662 11.097 8.446 101 HB3 ALA 12 HB3 ALA 12 9.115 10.435 7.696 102 H ALA 13 H ALA 13 8.622 11.651 4.929 103 HA ALA 13 HA ALA 13 11.281 10.955 4.404 104 HB1 ALA 13 HB1 ALA 13 10.356 10.114 2.575 105 HB2 ALA 13 HB2 ALA 13 8.831 10.883 3.023 106 HB3 ALA 13 HB3 ALA 13 9.975 11.730 1.982 107 H ARG 14 H ARG 14 12.839 12.452 4.768 108 HA ARG 14 HA ARG 14 12.655 15.197 4.268 109 HB2 ARG 14 HB2 ARG 14 15.113 13.439 4.342 110 HB3 ARG 14 HB3 ARG 14 15.124 15.197 4.426 111 HG2 ARG 14 HG2 ARG 14 13.857 13.341 6.434 112 HG3 ARG 14 HG3 ARG 14 15.389 14.198 6.629 113 HD2 ARG 14 HD2 ARG 14 12.654 15.436 6.330 114 HD3 ARG 14 HD3 ARG 14 13.628 15.377 7.798 115 HE ARG 14 HE ARG 14 13.901 17.217 5.616 116 HH11 ARG 14 HH11 ARG 14 16.791 16.851 8.361 117 HH12 ARG 14 HH12 ARG 14 15.573 15.629 8.223 118 HH21 ARG 14 HH21 ARG 14 16.747 18.677 6.975 119 HH22 ARG 14 HH22 ARG 14 15.498 18.835 5.788 120 HN1 NH2 15 HN1 NH2 15 13.838 16.484 2.665 121 HN2 NH2 15 HN2 NH2 15 13.957 15.901 1.038 Start of MODEL 10 1 H1 ACE 1 H1 ACE 1 -1.828 0.474 11.237 2 H2 ACE 1 H2 ACE 1 -0.952 0.854 9.736 3 H3 ACE 1 H3 ACE 1 -0.760 1.895 11.167 4 H ASP 2 H ASP 2 -1.951 3.615 11.297 5 HA ASP 2 HA ASP 2 -4.618 3.718 10.182 6 HB2 ASP 2 HB2 ASP 2 -2.972 5.433 11.966 7 HB3 ASP 2 HB3 ASP 2 -4.223 6.237 11.020 8 HA PRO 3 HA PRO 3 -3.764 5.714 6.373 9 HB2 PRO 3 HB2 PRO 3 -5.775 7.530 6.195 10 HB3 PRO 3 HB3 PRO 3 -6.032 5.789 6.010 11 HG2 PRO 3 HG2 PRO 3 -6.488 7.529 8.403 12 HG3 PRO 3 HG3 PRO 3 -7.511 6.236 7.749 13 HD2 PRO 3 HD2 PRO 3 -5.880 5.868 9.879 14 HD3 PRO 3 HD3 PRO 3 -6.245 4.573 8.722 15 H GLN 4 H GLN 4 -4.578 8.037 8.947 16 HA GLN 4 HA GLN 4 -3.383 10.283 7.778 17 HB2 GLN 4 HB2 GLN 4 -3.353 11.211 10.084 18 HB3 GLN 4 HB3 GLN 4 -4.910 10.535 9.625 19 HG2 GLN 4 HG2 GLN 4 -3.369 8.490 10.858 20 HG3 GLN 4 HG3 GLN 4 -3.321 9.927 11.877 21 HE21 GLN 4 HE21 GLN 4 -4.626 9.223 13.487 22 HE22 GLN 4 HE22 GLN 4 -6.301 8.853 13.280 23 H HIS 5 H HIS 5 -2.030 7.605 9.529 24 HA HIS 5 HA HIS 5 0.464 8.830 10.158 25 HB2 HIS 5 HB2 HIS 5 -0.697 6.646 11.097 26 HB3 HIS 5 HB3 HIS 5 0.228 5.872 9.815 27 HD1 HIS 5 HD1 HIS 5 2.822 7.565 10.058 28 HD2 HIS 5 HD2 HIS 5 0.786 5.871 13.258 29 HE1 HIS 5 HE1 HIS 5 4.527 7.332 11.893 30 HN MK8 6 HNA MK8 6 -0.795 7.066 7.313 31 HB MK8 6 HB MK8 6 -0.682 5.812 5.053 32 HBA MK8 6 HBA MK8 6 -1.041 7.491 4.754 33 HD MK8 6 HD MK8 6 -1.226 7.357 2.105 34 HDA MK8 6 HDA MK8 6 -0.294 8.653 2.819 35 HE MK8 6 HE MK8 6 0.413 6.952 0.371 36 HG MK8 6 HG MK8 6 1.468 6.846 3.383 37 HGA MK8 6 HGA MK8 6 0.260 5.648 2.984 38 HB1 MK8 6 HB1 MK8 6 1.436 5.082 6.045 39 HB1A MK8 6 HB1A MK8 6 2.528 6.047 5.054 40 HB1B MK8 6 HB1B MK8 6 2.564 6.184 6.791 41 H ARG 7 H ARG 7 -0.445 9.329 5.910 42 HA ARG 7 HA ARG 7 1.098 11.065 4.363 43 HB2 ARG 7 HB2 ARG 7 -1.317 11.357 5.064 44 HB3 ARG 7 HB3 ARG 7 -0.715 11.908 6.622 45 HG2 ARG 7 HG2 ARG 7 0.385 13.782 5.596 46 HG3 ARG 7 HG3 ARG 7 -0.035 13.193 3.988 47 HD2 ARG 7 HD2 ARG 7 -2.289 13.703 4.255 48 HD3 ARG 7 HD3 ARG 7 -2.168 13.754 6.012 49 HE ARG 7 HE ARG 7 -1.493 15.944 5.876 50 HH11 ARG 7 HH11 ARG 7 -1.109 15.989 1.892 51 HH12 ARG 7 HH12 ARG 7 -1.386 14.491 2.716 52 HH21 ARG 7 HH21 ARG 7 -0.965 17.942 3.080 53 HH22 ARG 7 HH22 ARG 7 -1.131 17.925 4.803 54 H LYS 8 H LYS 8 0.965 10.673 7.891 55 HA LYS 8 HA LYS 8 2.745 12.689 8.600 56 HB2 LYS 8 HB2 LYS 8 1.570 11.714 10.372 57 HB3 LYS 8 HB3 LYS 8 1.986 10.078 9.872 58 HG2 LYS 8 HG2 LYS 8 3.156 10.733 11.912 59 HG3 LYS 8 HG3 LYS 8 4.279 10.419 10.587 60 HD2 LYS 8 HD2 LYS 8 4.988 12.404 11.741 61 HD3 LYS 8 HD3 LYS 8 4.364 12.867 10.155 62 HE2 LYS 8 HE2 LYS 8 2.593 13.973 11.029 63 HE3 LYS 8 HE3 LYS 8 2.407 12.835 12.363 64 HZ1 LYS 8 HZ1 LYS 8 3.471 14.234 13.685 65 HZ2 LYS 8 HZ2 LYS 8 3.583 15.355 12.423 66 HZ3 LYS 8 HZ3 LYS 8 4.827 14.236 12.671 67 H LEU 9 H LEU 9 3.407 9.278 7.856 68 HA LEU 9 HA LEU 9 6.215 9.487 8.223 69 HB2 LEU 9 HB2 LEU 9 4.307 7.472 7.293 70 HB3 LEU 9 HB3 LEU 9 5.888 7.370 6.523 71 HG LEU 9 HG LEU 9 5.729 7.516 9.500 72 HD11 LEU 9 HD11 LEU 9 5.667 4.841 8.221 73 HD12 LEU 9 HD12 LEU 9 4.145 5.717 8.374 74 HD13 LEU 9 HD13 LEU 9 5.102 5.351 9.809 75 HD21 LEU 9 HD21 LEU 9 7.594 6.307 7.474 76 HD22 LEU 9 HD22 LEU 9 7.705 5.972 9.201 77 HD23 LEU 9 HD23 LEU 9 7.916 7.620 8.606 78 HN MK8 10 HNA MK8 10 4.097 9.792 5.322 79 HB MK8 10 HB MK8 10 3.283 11.196 3.593 80 HBA MK8 10 HBA MK8 10 4.249 11.522 2.178 81 HD MK8 10 HD MK8 10 1.418 9.913 2.534 82 HDA MK8 10 HDA MK8 10 2.104 10.641 1.097 83 HE MK8 10 HE MK8 10 2.152 8.480 -0.106 84 HG MK8 10 HG MK8 10 4.182 9.233 1.433 85 HGA MK8 10 HGA MK8 10 3.512 8.654 2.950 86 HB1 MK8 10 HB1 MK8 10 6.471 10.123 1.968 87 HB1A MK8 10 HB1A MK8 10 7.363 9.792 3.439 88 HB1B MK8 10 HB1B MK8 10 6.072 8.703 2.957 89 H GLN 11 H GLN 11 4.514 12.359 5.357 90 HA GLN 11 HA GLN 11 5.891 14.672 4.614 91 HB2 GLN 11 HB2 GLN 11 3.807 14.206 6.229 92 HB3 GLN 11 HB3 GLN 11 5.058 14.389 7.452 93 HG2 GLN 11 HG2 GLN 11 5.532 16.530 5.830 94 HG3 GLN 11 HG3 GLN 11 3.776 16.388 5.758 95 HE21 GLN 11 HE21 GLN 11 2.566 16.701 7.617 96 HE22 GLN 11 HE22 GLN 11 3.220 17.438 9.034 97 H ALA 12 H ALA 12 6.877 12.003 6.547 98 HA ALA 12 HA ALA 12 9.025 13.437 7.864 99 HB1 ALA 12 HB1 ALA 12 8.598 10.459 7.805 100 HB2 ALA 12 HB2 ALA 12 9.509 11.405 8.984 101 HB3 ALA 12 HB3 ALA 12 7.751 11.535 8.915 102 H ALA 13 H ALA 13 8.657 11.049 5.276 103 HA ALA 13 HA ALA 13 11.523 11.216 4.699 104 HB1 ALA 13 HB1 ALA 13 10.506 8.983 4.851 105 HB2 ALA 13 HB2 ALA 13 9.439 9.392 3.508 106 HB3 ALA 13 HB3 ALA 13 11.182 9.300 3.252 107 H ARG 14 H ARG 14 11.562 13.313 3.802 108 HA ARG 14 HA ARG 14 10.373 13.474 1.111 109 HB2 ARG 14 HB2 ARG 14 9.730 15.102 3.262 110 HB3 ARG 14 HB3 ARG 14 10.889 16.061 2.352 111 HG2 ARG 14 HG2 ARG 14 9.519 15.766 0.331 112 HG3 ARG 14 HG3 ARG 14 8.341 14.861 1.286 113 HD2 ARG 14 HD2 ARG 14 7.447 17.003 1.253 114 HD3 ARG 14 HD3 ARG 14 8.298 16.955 2.795 115 HE ARG 14 HE ARG 14 10.005 17.956 0.784 116 HH11 ARG 14 HH11 ARG 14 7.572 20.544 2.634 117 HH12 ARG 14 HH12 ARG 14 7.230 18.845 2.689 118 HH21 ARG 14 HH21 ARG 14 9.414 21.305 1.504 119 HH22 ARG 14 HH22 ARG 14 10.467 20.189 0.705 120 HN1 NH2 15 HN1 NH2 15 12.071 13.075 -0.198 121 HN2 NH2 15 HN2 NH2 15 13.588 13.907 -0.138 Start of MODEL 11 1 H1 ACE 1 H1 ACE 1 -2.135 -0.205 7.992 2 H2 ACE 1 H2 ACE 1 -1.148 1.001 8.853 3 H3 ACE 1 H3 ACE 1 -1.973 -0.289 9.763 4 H ASP 2 H ASP 2 -2.204 2.445 10.283 5 HA ASP 2 HA ASP 2 -5.070 2.814 9.752 6 HB2 ASP 2 HB2 ASP 2 -3.298 3.472 12.053 7 HB3 ASP 2 HB3 ASP 2 -4.665 4.536 11.740 8 HA PRO 3 HA PRO 3 -4.469 6.513 7.473 9 HB2 PRO 3 HB2 PRO 3 -6.486 8.094 8.371 10 HB3 PRO 3 HB3 PRO 3 -6.756 6.688 7.334 11 HG2 PRO 3 HG2 PRO 3 -7.048 6.935 10.303 12 HG3 PRO 3 HG3 PRO 3 -8.115 6.129 9.136 13 HD2 PRO 3 HD2 PRO 3 -6.346 4.773 10.673 14 HD3 PRO 3 HD3 PRO 3 -6.790 4.245 9.038 15 H GLN 4 H GLN 4 -4.243 8.942 7.688 16 HA GLN 4 HA GLN 4 -3.122 10.728 8.539 17 HB2 GLN 4 HB2 GLN 4 -5.025 10.118 10.373 18 HB3 GLN 4 HB3 GLN 4 -3.574 9.981 11.360 19 HG2 GLN 4 HG2 GLN 4 -3.619 12.171 11.629 20 HG3 GLN 4 HG3 GLN 4 -3.275 12.349 9.908 21 HE21 GLN 4 HE21 GLN 4 -5.408 13.064 12.352 22 HE22 GLN 4 HE22 GLN 4 -6.770 13.529 11.398 23 H HIS 5 H HIS 5 -1.849 7.988 8.354 24 HA HIS 5 HA HIS 5 0.504 8.620 10.006 25 HB2 HIS 5 HB2 HIS 5 -1.064 6.514 10.579 26 HB3 HIS 5 HB3 HIS 5 -0.018 5.766 9.372 27 HD1 HIS 5 HD1 HIS 5 2.431 5.363 10.012 28 HD2 HIS 5 HD2 HIS 5 0.208 7.228 12.987 29 HE1 HIS 5 HE1 HIS 5 3.861 5.268 12.081 30 HN MK8 6 HNA MK8 6 -0.709 6.871 7.099 31 HB MK8 6 HB MK8 6 -0.553 5.637 4.913 32 HBA MK8 6 HBA MK8 6 -1.037 7.287 4.634 33 HD MK8 6 HD MK8 6 -1.002 7.700 1.998 34 HDA MK8 6 HDA MK8 6 0.196 8.648 2.834 35 HE MK8 6 HE MK8 6 0.660 6.906 0.321 36 HG MK8 6 HG MK8 6 1.451 6.355 3.155 37 HGA MK8 6 HGA MK8 6 -0.056 5.621 2.692 38 HB1 MK8 6 HB1 MK8 6 2.635 5.958 4.879 39 HB1A MK8 6 HB1A MK8 6 2.663 6.134 6.614 40 HB1B MK8 6 HB1B MK8 6 1.560 4.987 5.891 41 H ARG 7 H ARG 7 -0.362 9.192 5.667 42 HA ARG 7 HA ARG 7 1.195 10.954 4.147 43 HB2 ARG 7 HB2 ARG 7 -1.316 11.028 5.170 44 HB3 ARG 7 HB3 ARG 7 -0.500 12.156 6.246 45 HG2 ARG 7 HG2 ARG 7 0.368 13.260 4.096 46 HG3 ARG 7 HG3 ARG 7 -0.898 12.337 3.287 47 HD2 ARG 7 HD2 ARG 7 -2.259 13.416 5.385 48 HD3 ARG 7 HD3 ARG 7 -1.093 14.688 5.026 49 HE ARG 7 HE ARG 7 -2.263 13.848 2.625 50 HH11 ARG 7 HH11 ARG 7 -4.365 16.454 4.821 51 HH12 ARG 7 HH12 ARG 7 -3.117 15.511 5.564 52 HH21 ARG 7 HH21 ARG 7 -4.814 16.209 2.586 53 HH22 ARG 7 HH22 ARG 7 -3.903 15.085 1.637 54 H LYS 8 H LYS 8 0.906 10.606 7.672 55 HA LYS 8 HA LYS 8 2.605 12.673 8.427 56 HB2 LYS 8 HB2 LYS 8 1.369 11.713 10.161 57 HB3 LYS 8 HB3 LYS 8 1.827 10.077 9.712 58 HG2 LYS 8 HG2 LYS 8 2.881 10.828 11.801 59 HG3 LYS 8 HG3 LYS 8 4.058 10.420 10.552 60 HD2 LYS 8 HD2 LYS 8 4.874 12.502 10.507 61 HD3 LYS 8 HD3 LYS 8 3.263 13.218 10.470 62 HE2 LYS 8 HE2 LYS 8 4.065 13.993 12.485 63 HE3 LYS 8 HE3 LYS 8 3.208 12.534 12.985 64 HZ1 LYS 8 HZ1 LYS 8 6.130 12.881 12.633 65 HZ2 LYS 8 HZ2 LYS 8 5.398 11.367 12.820 66 HZ3 LYS 8 HZ3 LYS 8 5.296 12.515 14.057 67 H LEU 9 H LEU 9 3.370 9.261 7.797 68 HA LEU 9 HA LEU 9 6.152 9.534 8.295 69 HB2 LEU 9 HB2 LEU 9 4.330 7.465 7.327 70 HB3 LEU 9 HB3 LEU 9 5.938 7.381 6.610 71 HG LEU 9 HG LEU 9 5.660 7.566 9.579 72 HD11 LEU 9 HD11 LEU 9 4.643 5.607 9.774 73 HD12 LEU 9 HD12 LEU 9 5.914 4.845 8.821 74 HD13 LEU 9 HD13 LEU 9 4.486 5.504 8.022 75 HD21 LEU 9 HD21 LEU 9 7.677 6.620 7.595 76 HD22 LEU 9 HD22 LEU 9 7.675 5.942 9.221 77 HD23 LEU 9 HD23 LEU 9 7.880 7.678 8.992 78 HN MK8 10 HNA MK8 10 4.179 9.742 5.276 79 HB MK8 10 HB MK8 10 3.464 11.144 3.487 80 HBA MK8 10 HBA MK8 10 4.515 11.476 2.135 81 HD MK8 10 HD MK8 10 1.685 10.028 2.249 82 HDA MK8 10 HDA MK8 10 2.510 10.568 0.812 83 HE MK8 10 HE MK8 10 2.430 8.363 -0.237 84 HG MK8 10 HG MK8 10 4.494 9.171 1.390 85 HGA MK8 10 HGA MK8 10 3.691 8.614 2.852 86 HB1 MK8 10 HB1 MK8 10 7.565 9.720 3.578 87 HB1A MK8 10 HB1A MK8 10 6.284 8.647 3.022 88 HB1B MK8 10 HB1B MK8 10 6.746 10.061 2.063 89 H GLN 11 H GLN 11 4.538 12.319 5.291 90 HA GLN 11 HA GLN 11 5.914 14.644 4.574 91 HB2 GLN 11 HB2 GLN 11 3.742 14.160 6.075 92 HB3 GLN 11 HB3 GLN 11 4.913 14.428 7.359 93 HG2 GLN 11 HG2 GLN 11 5.309 16.489 5.499 94 HG3 GLN 11 HG3 GLN 11 3.565 16.332 5.705 95 HE21 GLN 11 HE21 GLN 11 3.075 15.849 8.187 96 HE22 GLN 11 HE22 GLN 11 3.763 17.015 9.259 97 H ALA 12 H ALA 12 6.814 12.039 6.637 98 HA ALA 12 HA ALA 12 8.796 13.505 8.126 99 HB1 ALA 12 HB1 ALA 12 9.239 11.518 9.250 100 HB2 ALA 12 HB2 ALA 12 7.525 11.389 8.855 101 HB3 ALA 12 HB3 ALA 12 8.721 10.519 7.892 102 H ALA 13 H ALA 13 8.705 11.543 5.228 103 HA ALA 13 HA ALA 13 10.259 11.071 3.631 104 HB1 ALA 13 HB1 ALA 13 10.980 13.736 4.642 105 HB2 ALA 13 HB2 ALA 13 12.250 12.892 3.753 106 HB3 ALA 13 HB3 ALA 13 10.685 13.185 2.993 107 H ARG 14 H ARG 14 11.003 9.117 4.433 108 HA ARG 14 HA ARG 14 12.507 7.612 5.235 109 HB2 ARG 14 HB2 ARG 14 13.959 9.291 3.787 110 HB3 ARG 14 HB3 ARG 14 14.650 9.681 5.355 111 HG2 ARG 14 HG2 ARG 14 16.051 8.034 4.475 112 HG3 ARG 14 HG3 ARG 14 15.028 7.178 5.629 113 HD2 ARG 14 HD2 ARG 14 14.004 7.318 2.870 114 HD3 ARG 14 HD3 ARG 14 15.470 6.362 3.091 115 HE ARG 14 HE ARG 14 12.823 5.699 3.973 116 HH11 ARG 14 HH11 ARG 14 16.005 3.724 5.387 117 HH12 ARG 14 HH12 ARG 14 16.221 5.244 4.583 118 HH21 ARG 14 HH21 ARG 14 13.905 2.847 5.640 119 HH22 ARG 14 HH22 ARG 14 12.526 3.700 5.031 120 HN1 NH2 15 HN1 NH2 15 10.978 9.348 7.090 121 HN2 NH2 15 HN2 NH2 15 11.838 9.310 8.593 Start of MODEL 12 1 H1 ACE 1 H1 ACE 1 -4.719 0.325 9.168 2 H2 ACE 1 H2 ACE 1 -5.961 1.065 10.209 3 H3 ACE 1 H3 ACE 1 -5.987 1.353 8.452 4 H ASP 2 H ASP 2 -5.955 3.308 10.500 5 HA ASP 2 HA ASP 2 -5.001 5.334 10.909 6 HB2 ASP 2 HB2 ASP 2 -2.400 3.792 10.878 7 HB3 ASP 2 HB3 ASP 2 -2.707 5.332 11.675 8 HA PRO 3 HA PRO 3 -3.842 5.796 6.432 9 HB2 PRO 3 HB2 PRO 3 -5.745 7.652 5.885 10 HB3 PRO 3 HB3 PRO 3 -6.044 5.913 5.788 11 HG2 PRO 3 HG2 PRO 3 -6.719 7.832 7.985 12 HG3 PRO 3 HG3 PRO 3 -7.704 6.526 7.299 13 HD2 PRO 3 HD2 PRO 3 -6.358 6.263 9.634 14 HD3 PRO 3 HD3 PRO 3 -6.630 4.899 8.528 15 H GLN 4 H GLN 4 -4.634 8.150 8.941 16 HA GLN 4 HA GLN 4 -3.397 10.384 7.751 17 HB2 GLN 4 HB2 GLN 4 -3.567 11.439 9.892 18 HB3 GLN 4 HB3 GLN 4 -5.005 10.447 9.673 19 HG2 GLN 4 HG2 GLN 4 -3.418 8.688 10.939 20 HG3 GLN 4 HG3 GLN 4 -2.803 10.199 11.611 21 HE21 GLN 4 HE21 GLN 4 -3.889 8.569 13.361 22 HE22 GLN 4 HE22 GLN 4 -5.459 9.092 13.849 23 H HIS 5 H HIS 5 -2.144 7.681 9.539 24 HA HIS 5 HA HIS 5 0.376 8.861 10.187 25 HB2 HIS 5 HB2 HIS 5 -0.887 6.718 11.149 26 HB3 HIS 5 HB3 HIS 5 0.102 5.904 9.943 27 HD1 HIS 5 HD1 HIS 5 2.743 7.350 10.205 28 HD2 HIS 5 HD2 HIS 5 0.421 6.257 13.473 29 HE1 HIS 5 HE1 HIS 5 4.333 7.234 12.151 30 HN MK8 6 HNA MK8 6 -0.886 7.027 7.379 31 HB MK8 6 HB MK8 6 -0.705 5.646 5.196 32 HBA MK8 6 HBA MK8 6 -1.146 7.298 4.878 33 HD MK8 6 HD MK8 6 -1.075 7.802 2.354 34 HDA MK8 6 HDA MK8 6 0.232 8.651 3.144 35 HE MK8 6 HE MK8 6 0.539 6.838 0.657 36 HG MK8 6 HG MK8 6 1.317 6.279 3.435 37 HGA MK8 6 HGA MK8 6 -0.236 5.647 2.961 38 HB1 MK8 6 HB1 MK8 6 1.349 4.974 6.257 39 HB1A MK8 6 HB1A MK8 6 2.431 5.867 5.185 40 HB1B MK8 6 HB1B MK8 6 2.510 6.113 6.906 41 H ARG 7 H ARG 7 -0.449 9.251 5.937 42 HA ARG 7 HA ARG 7 1.182 10.881 4.356 43 HB2 ARG 7 HB2 ARG 7 -1.232 11.286 4.981 44 HB3 ARG 7 HB3 ARG 7 -0.658 11.843 6.546 45 HG2 ARG 7 HG2 ARG 7 0.630 13.608 5.438 46 HG3 ARG 7 HG3 ARG 7 0.020 13.059 3.877 47 HD2 ARG 7 HD2 ARG 7 -2.074 13.546 5.855 48 HD3 ARG 7 HD3 ARG 7 -1.130 14.981 5.456 49 HE ARG 7 HE ARG 7 -2.017 13.505 3.155 50 HH11 ARG 7 HH11 ARG 7 -4.018 16.720 4.455 51 HH12 ARG 7 HH12 ARG 7 -2.858 15.951 5.486 52 HH21 ARG 7 HH21 ARG 7 -4.408 15.898 2.352 53 HH22 ARG 7 HH22 ARG 7 -3.542 14.510 1.788 54 H LYS 8 H LYS 8 0.967 10.596 7.889 55 HA LYS 8 HA LYS 8 2.735 12.575 8.639 56 HB2 LYS 8 HB2 LYS 8 1.605 11.529 10.394 57 HB3 LYS 8 HB3 LYS 8 2.034 9.917 9.838 58 HG2 LYS 8 HG2 LYS 8 3.207 10.564 11.898 59 HG3 LYS 8 HG3 LYS 8 4.311 10.221 10.563 60 HD2 LYS 8 HD2 LYS 8 5.140 12.294 10.604 61 HD3 LYS 8 HD3 LYS 8 3.530 13.015 10.642 62 HE2 LYS 8 HE2 LYS 8 3.462 13.064 12.940 63 HE3 LYS 8 HE3 LYS 8 4.605 11.733 13.110 64 HZ1 LYS 8 HZ1 LYS 8 6.396 13.113 12.792 65 HZ2 LYS 8 HZ2 LYS 8 5.351 14.132 13.644 66 HZ3 LYS 8 HZ3 LYS 8 5.504 14.290 11.967 67 H LEU 9 H LEU 9 3.469 9.222 7.738 68 HA LEU 9 HA LEU 9 6.280 9.484 8.116 69 HB2 LEU 9 HB2 LEU 9 4.415 7.451 7.154 70 HB3 LEU 9 HB3 LEU 9 5.977 7.417 6.341 71 HG LEU 9 HG LEU 9 5.869 7.448 9.328 72 HD11 LEU 9 HD11 LEU 9 5.117 5.358 9.549 73 HD12 LEU 9 HD12 LEU 9 6.032 4.789 8.153 74 HD13 LEU 9 HD13 LEU 9 4.462 5.555 7.923 75 HD21 LEU 9 HD21 LEU 9 8.050 7.622 8.617 76 HD22 LEU 9 HD22 LEU 9 7.777 6.626 7.185 77 HD23 LEU 9 HD23 LEU 9 7.877 5.873 8.778 78 HN MK8 10 HNA MK8 10 4.134 9.865 5.232 79 HB MK8 10 HB MK8 10 3.342 11.355 3.463 80 HBA MK8 10 HBA MK8 10 4.343 11.576 2.052 81 HD MK8 10 HD MK8 10 1.496 10.158 2.291 82 HDA MK8 10 HDA MK8 10 2.326 10.580 0.817 83 HE MK8 10 HE MK8 10 2.204 8.334 -0.084 84 HG MK8 10 HG MK8 10 4.285 9.194 1.506 85 HGA MK8 10 HGA MK8 10 3.488 8.796 3.018 86 HB1 MK8 10 HB1 MK8 10 7.460 9.980 3.376 87 HB1A MK8 10 HB1A MK8 10 6.192 8.875 2.865 88 HB1B MK8 10 HB1B MK8 10 6.555 10.325 1.913 89 H GLN 11 H GLN 11 4.522 12.452 5.354 90 HA GLN 11 HA GLN 11 5.900 14.784 4.686 91 HB2 GLN 11 HB2 GLN 11 3.838 14.225 6.332 92 HB3 GLN 11 HB3 GLN 11 5.110 14.458 7.521 93 HG2 GLN 11 HG2 GLN 11 5.044 16.527 5.468 94 HG3 GLN 11 HG3 GLN 11 3.564 16.426 6.422 95 HE21 GLN 11 HE21 GLN 11 6.832 17.392 6.349 96 HE22 GLN 11 HE22 GLN 11 6.933 17.987 7.970 97 H ALA 12 H ALA 12 6.885 12.055 6.542 98 HA ALA 12 HA ALA 12 8.964 13.370 8.012 99 HB1 ALA 12 HB1 ALA 12 7.810 11.221 8.673 100 HB2 ALA 12 HB2 ALA 12 8.781 10.423 7.438 101 HB3 ALA 12 HB3 ALA 12 9.569 11.221 8.796 102 H ALA 13 H ALA 13 8.759 11.601 4.976 103 HA ALA 13 HA ALA 13 11.475 12.517 4.338 104 HB1 ALA 13 HB1 ALA 13 10.559 9.818 3.429 105 HB2 ALA 13 HB2 ALA 13 12.198 10.452 3.574 106 HB3 ALA 13 HB3 ALA 13 11.284 10.029 5.023 107 H ARG 14 H ARG 14 11.373 13.782 2.610 108 HA ARG 14 HA ARG 14 10.721 14.715 0.640 109 HB2 ARG 14 HB2 ARG 14 11.461 12.389 -0.093 110 HB3 ARG 14 HB3 ARG 14 9.756 11.966 -0.131 111 HG2 ARG 14 HG2 ARG 14 9.555 14.062 -1.667 112 HG3 ARG 14 HG3 ARG 14 11.287 13.812 -1.898 113 HD2 ARG 14 HD2 ARG 14 9.873 11.318 -2.120 114 HD3 ARG 14 HD3 ARG 14 9.174 12.514 -3.209 115 HE ARG 14 HE ARG 14 11.988 12.544 -3.419 116 HH11 ARG 14 HH11 ARG 14 9.968 9.902 -5.650 117 HH12 ARG 14 HH12 ARG 14 9.214 10.615 -4.262 118 HH21 ARG 14 HH21 ARG 14 12.120 10.469 -6.205 119 HH22 ARG 14 HH22 ARG 14 12.991 11.611 -5.243 120 HN1 NH2 15 HN1 NH2 15 9.064 15.918 1.762 121 HN2 NH2 15 HN2 NH2 15 7.391 15.568 1.479 Start of MODEL 13 1 H1 ACE 1 H1 ACE 1 -4.131 0.743 11.359 2 H2 ACE 1 H2 ACE 1 -2.883 2.011 11.351 3 H3 ACE 1 H3 ACE 1 -4.025 1.895 12.712 4 H ASP 2 H ASP 2 -3.327 3.946 10.574 5 HA ASP 2 HA ASP 2 -5.923 4.296 9.290 6 HB2 ASP 2 HB2 ASP 2 -4.855 5.981 11.495 7 HB3 ASP 2 HB3 ASP 2 -5.636 6.815 10.155 8 HA PRO 3 HA PRO 3 -3.617 6.028 5.984 9 HB2 PRO 3 HB2 PRO 3 -5.272 7.977 5.069 10 HB3 PRO 3 HB3 PRO 3 -5.598 6.252 4.844 11 HG2 PRO 3 HG2 PRO 3 -6.709 8.142 6.885 12 HG3 PRO 3 HG3 PRO 3 -7.547 6.897 5.938 13 HD2 PRO 3 HD2 PRO 3 -6.803 6.517 8.514 14 HD3 PRO 3 HD3 PRO 3 -6.853 5.196 7.329 15 H GLN 4 H GLN 4 -4.616 8.095 8.583 16 HA GLN 4 HA GLN 4 -3.387 10.495 7.805 17 HB2 GLN 4 HB2 GLN 4 -4.955 9.816 9.865 18 HB3 GLN 4 HB3 GLN 4 -3.400 9.769 10.685 19 HG2 GLN 4 HG2 GLN 4 -3.932 11.932 11.062 20 HG3 GLN 4 HG3 GLN 4 -3.124 12.122 9.506 21 HE21 GLN 4 HE21 GLN 4 -6.358 11.297 10.728 22 HE22 GLN 4 HE22 GLN 4 -7.218 12.323 9.634 23 H HIS 5 H HIS 5 -2.154 7.745 9.668 24 HA HIS 5 HA HIS 5 0.385 8.867 10.210 25 HB2 HIS 5 HB2 HIS 5 -0.918 6.681 11.107 26 HB3 HIS 5 HB3 HIS 5 0.181 5.922 9.960 27 HD1 HIS 5 HD1 HIS 5 2.791 7.160 10.353 28 HD2 HIS 5 HD2 HIS 5 0.203 6.579 13.551 29 HE1 HIS 5 HE1 HIS 5 4.242 7.179 12.406 30 HN MK8 6 HNA MK8 6 -0.893 7.053 7.380 31 HB MK8 6 HB MK8 6 -0.615 5.592 5.186 32 HBA MK8 6 HBA MK8 6 -1.120 7.222 4.872 33 HD MK8 6 HD MK8 6 -1.104 7.682 2.356 34 HDA MK8 6 HDA MK8 6 0.133 8.642 3.126 35 HE MK8 6 HE MK8 6 0.509 6.863 0.624 36 HG MK8 6 HG MK8 6 1.416 6.406 3.466 37 HGA MK8 6 HGA MK8 6 -0.051 5.599 2.976 38 HB1 MK8 6 HB1 MK8 6 2.481 5.891 5.224 39 HB1A MK8 6 HB1A MK8 6 2.554 6.146 6.945 40 HB1B MK8 6 HB1B MK8 6 1.413 4.989 6.300 41 H ARG 7 H ARG 7 -0.465 9.273 5.966 42 HA ARG 7 HA ARG 7 1.161 10.903 4.381 43 HB2 ARG 7 HB2 ARG 7 -1.251 11.304 5.038 44 HB3 ARG 7 HB3 ARG 7 -0.649 11.882 6.587 45 HG2 ARG 7 HG2 ARG 7 0.600 13.124 4.241 46 HG3 ARG 7 HG3 ARG 7 -1.122 13.449 4.433 47 HD2 ARG 7 HD2 ARG 7 0.900 13.804 6.636 48 HD3 ARG 7 HD3 ARG 7 0.416 15.099 5.541 49 HE ARG 7 HE ARG 7 -1.032 14.140 7.790 50 HH11 ARG 7 HH11 ARG 7 -3.000 16.076 4.891 51 HH12 ARG 7 HH12 ARG 7 -1.430 15.416 4.575 52 HH21 ARG 7 HH21 ARG 7 -3.949 15.844 6.963 53 HH22 ARG 7 HH22 ARG 7 -3.100 15.008 8.217 54 H LYS 8 H LYS 8 0.967 10.608 7.915 55 HA LYS 8 HA LYS 8 2.748 12.578 8.659 56 HB2 LYS 8 HB2 LYS 8 1.624 11.529 10.416 57 HB3 LYS 8 HB3 LYS 8 2.042 9.919 9.853 58 HG2 LYS 8 HG2 LYS 8 3.231 10.555 11.909 59 HG3 LYS 8 HG3 LYS 8 4.326 10.214 10.566 60 HD2 LYS 8 HD2 LYS 8 5.142 12.295 10.571 61 HD3 LYS 8 HD3 LYS 8 3.535 13.014 10.697 62 HE2 LYS 8 HE2 LYS 8 3.711 12.116 13.172 63 HE3 LYS 8 HE3 LYS 8 5.440 12.210 12.840 64 HZ1 LYS 8 HZ1 LYS 8 5.221 14.527 12.326 65 HZ2 LYS 8 HZ2 LYS 8 4.531 14.247 13.846 66 HZ3 LYS 8 HZ3 LYS 8 3.538 14.465 12.493 67 H LEU 9 H LEU 9 3.464 9.224 7.742 68 HA LEU 9 HA LEU 9 6.275 9.477 8.106 69 HB2 LEU 9 HB2 LEU 9 4.398 7.453 7.147 70 HB3 LEU 9 HB3 LEU 9 5.957 7.417 6.326 71 HG LEU 9 HG LEU 9 5.865 7.438 9.313 72 HD11 LEU 9 HD11 LEU 9 5.855 4.950 9.241 73 HD12 LEU 9 HD12 LEU 9 5.390 5.047 7.542 74 HD13 LEU 9 HD13 LEU 9 4.320 5.689 8.787 75 HD21 LEU 9 HD21 LEU 9 7.736 6.337 7.223 76 HD22 LEU 9 HD22 LEU 9 7.910 6.046 8.952 77 HD23 LEU 9 HD23 LEU 9 8.022 7.689 8.318 78 HN MK8 10 HNA MK8 10 4.115 9.869 5.237 79 HB MK8 10 HB MK8 10 3.320 11.362 3.490 80 HBA MK8 10 HBA MK8 10 4.306 11.595 2.072 81 HD MK8 10 HD MK8 10 1.447 10.134 2.355 82 HDA MK8 10 HDA MK8 10 2.243 10.617 0.880 83 HE MK8 10 HE MK8 10 2.159 8.389 -0.080 84 HG MK8 10 HG MK8 10 4.234 9.227 1.496 85 HGA MK8 10 HGA MK8 10 3.470 8.803 3.018 86 HB1 MK8 10 HB1 MK8 10 7.437 9.980 3.344 87 HB1A MK8 10 HB1A MK8 10 6.162 8.860 2.878 88 HB1B MK8 10 HB1B MK8 10 6.498 10.297 1.897 89 H GLN 11 H GLN 11 4.513 12.458 5.363 90 HA GLN 11 HA GLN 11 5.897 14.788 4.695 91 HB2 GLN 11 HB2 GLN 11 3.838 14.242 6.339 92 HB3 GLN 11 HB3 GLN 11 5.115 14.439 7.532 93 HG2 GLN 11 HG2 GLN 11 4.830 16.510 5.425 94 HG3 GLN 11 HG3 GLN 11 3.642 16.466 6.725 95 HE21 GLN 11 HE21 GLN 11 6.614 17.624 5.772 96 HE22 GLN 11 HE22 GLN 11 7.219 18.113 7.315 97 H ALA 12 H ALA 12 6.883 12.051 6.536 98 HA ALA 12 HA ALA 12 9.436 13.393 7.110 99 HB1 ALA 12 HB1 ALA 12 9.566 12.484 9.296 100 HB2 ALA 12 HB2 ALA 12 7.974 13.232 9.154 101 HB3 ALA 12 HB3 ALA 12 8.141 11.480 9.038 102 H ALA 13 H ALA 13 10.028 12.270 5.106 103 HA ALA 13 HA ALA 13 9.998 9.476 4.829 104 HB1 ALA 13 HB1 ALA 13 11.671 9.814 3.071 105 HB2 ALA 13 HB2 ALA 13 10.339 10.965 2.937 106 HB3 ALA 13 HB3 ALA 13 11.890 11.482 3.605 107 H ARG 14 H ARG 14 11.932 8.061 4.766 108 HA ARG 14 HA ARG 14 13.661 7.014 5.810 109 HB2 ARG 14 HB2 ARG 14 14.547 9.574 5.264 110 HB3 ARG 14 HB3 ARG 14 14.903 9.385 6.976 111 HG2 ARG 14 HG2 ARG 14 16.839 8.655 5.936 112 HG3 ARG 14 HG3 ARG 14 15.981 7.155 6.298 113 HD2 ARG 14 HD2 ARG 14 15.354 6.835 4.076 114 HD3 ARG 14 HD3 ARG 14 15.632 8.525 3.656 115 HE ARG 14 HE ARG 14 18.036 7.226 4.463 116 HH11 ARG 14 HH11 ARG 14 17.022 7.280 0.591 117 HH12 ARG 14 HH12 ARG 14 15.827 7.614 1.801 118 HH21 ARG 14 HH21 ARG 14 19.176 6.806 1.207 119 HH22 ARG 14 HH22 ARG 14 19.617 6.784 2.880 120 HN1 NH2 15 HN1 NH2 15 14.989 7.164 8.089 121 HN2 NH2 15 HN2 NH2 15 13.938 7.276 9.460 Start of MODEL 14 1 H1 ACE 1 H1 ACE 1 -2.956 0.528 10.484 2 H2 ACE 1 H2 ACE 1 -2.051 1.945 11.063 3 H3 ACE 1 H3 ACE 1 -3.464 1.361 11.973 4 H ASP 2 H ASP 2 -3.489 3.902 11.408 5 HA ASP 2 HA ASP 2 -5.690 4.136 9.538 6 HB2 ASP 2 HB2 ASP 2 -4.587 5.741 11.758 7 HB3 ASP 2 HB3 ASP 2 -5.280 6.670 10.431 8 HA PRO 3 HA PRO 3 -3.553 5.902 6.141 9 HB2 PRO 3 HB2 PRO 3 -5.261 7.845 5.316 10 HB3 PRO 3 HB3 PRO 3 -5.586 6.121 5.096 11 HG2 PRO 3 HG2 PRO 3 -6.614 7.989 7.197 12 HG3 PRO 3 HG3 PRO 3 -7.487 6.742 6.283 13 HD2 PRO 3 HD2 PRO 3 -6.621 6.353 8.820 14 HD3 PRO 3 HD3 PRO 3 -6.716 5.038 7.631 15 H GLN 4 H GLN 4 -4.704 8.163 8.588 16 HA GLN 4 HA GLN 4 -3.407 10.478 7.803 17 HB2 GLN 4 HB2 GLN 4 -3.996 9.416 10.565 18 HB3 GLN 4 HB3 GLN 4 -3.366 11.030 10.272 19 HG2 GLN 4 HG2 GLN 4 -5.342 11.554 8.931 20 HG3 GLN 4 HG3 GLN 4 -5.976 9.938 9.243 21 HE21 GLN 4 HE21 GLN 4 -7.633 11.808 9.917 22 HE22 GLN 4 HE22 GLN 4 -7.662 12.101 11.619 23 H HIS 5 H HIS 5 -2.154 7.727 9.630 24 HA HIS 5 HA HIS 5 0.377 8.883 10.200 25 HB2 HIS 5 HB2 HIS 5 -0.883 6.741 11.173 26 HB3 HIS 5 HB3 HIS 5 0.106 5.926 9.965 27 HD1 HIS 5 HD1 HIS 5 2.751 6.267 10.231 28 HD2 HIS 5 HD2 HIS 5 0.424 7.405 13.479 29 HE1 HIS 5 HE1 HIS 5 4.343 6.444 12.168 30 HN MK8 6 HNA MK8 6 -0.887 7.060 7.365 31 HB MK8 6 HB MK8 6 -0.592 5.589 5.149 32 HBA MK8 6 HBA MK8 6 -1.087 7.220 4.819 33 HD MK8 6 HD MK8 6 -1.080 7.646 2.335 34 HDA MK8 6 HDA MK8 6 0.138 8.639 3.099 35 HE MK8 6 HE MK8 6 0.535 6.870 0.595 36 HG MK8 6 HG MK8 6 1.476 6.452 3.464 37 HGA MK8 6 HGA MK8 6 0.042 5.592 2.959 38 HB1 MK8 6 HB1 MK8 6 2.536 6.138 6.963 39 HB1A MK8 6 HB1A MK8 6 1.423 4.987 6.272 40 HB1B MK8 6 HB1B MK8 6 2.515 5.909 5.236 41 H ARG 7 H ARG 7 -0.463 9.271 5.961 42 HA ARG 7 HA ARG 7 1.169 10.895 4.371 43 HB2 ARG 7 HB2 ARG 7 -1.192 11.397 4.879 44 HB3 ARG 7 HB3 ARG 7 -0.753 11.737 6.547 45 HG2 ARG 7 HG2 ARG 7 0.386 13.694 5.976 46 HG3 ARG 7 HG3 ARG 7 0.480 13.244 4.272 47 HD2 ARG 7 HD2 ARG 7 -2.082 13.858 5.737 48 HD3 ARG 7 HD3 ARG 7 -1.190 15.022 4.757 49 HE ARG 7 HE ARG 7 -2.939 12.988 3.815 50 HH11 ARG 7 HH11 ARG 7 -0.195 14.511 1.328 51 HH12 ARG 7 HH12 ARG 7 -0.019 14.720 3.040 52 HH21 ARG 7 HH21 ARG 7 -1.994 13.366 0.490 53 HH22 ARG 7 HH22 ARG 7 -3.181 12.707 1.564 54 H LYS 8 H LYS 8 0.976 10.600 7.904 55 HA LYS 8 HA LYS 8 2.754 12.573 8.649 56 HB2 LYS 8 HB2 LYS 8 1.632 11.528 10.407 57 HB3 LYS 8 HB3 LYS 8 2.047 9.913 9.843 58 HG2 LYS 8 HG2 LYS 8 3.237 10.547 11.898 59 HG3 LYS 8 HG3 LYS 8 4.329 10.201 10.555 60 HD2 LYS 8 HD2 LYS 8 5.178 12.265 10.605 61 HD3 LYS 8 HD3 LYS 8 3.575 12.999 10.637 62 HE2 LYS 8 HE2 LYS 8 3.494 13.036 12.940 63 HE3 LYS 8 HE3 LYS 8 4.651 11.715 13.106 64 HZ1 LYS 8 HZ1 LYS 8 5.485 13.986 13.716 65 HZ2 LYS 8 HZ2 LYS 8 5.408 14.387 12.074 66 HZ3 LYS 8 HZ3 LYS 8 6.434 13.146 12.595 67 H LEU 9 H LEU 9 3.470 9.218 7.734 68 HA LEU 9 HA LEU 9 6.281 9.466 8.100 69 HB2 LEU 9 HB2 LEU 9 4.404 7.448 7.133 70 HB3 LEU 9 HB3 LEU 9 5.963 7.413 6.313 71 HG LEU 9 HG LEU 9 5.870 7.424 9.299 72 HD11 LEU 9 HD11 LEU 9 6.051 4.761 8.213 73 HD12 LEU 9 HD12 LEU 9 4.506 5.510 7.809 74 HD13 LEU 9 HD13 LEU 9 5.013 5.387 9.494 75 HD21 LEU 9 HD21 LEU 9 7.744 6.397 7.184 76 HD22 LEU 9 HD22 LEU 9 7.901 5.982 8.891 77 HD23 LEU 9 HD23 LEU 9 8.034 7.664 8.377 78 HN MK8 10 HNA MK8 10 4.121 9.869 5.237 79 HB MK8 10 HB MK8 10 3.318 11.366 3.491 80 HBA MK8 10 HBA MK8 10 4.303 11.608 2.074 81 HD MK8 10 HD MK8 10 1.442 10.144 2.337 82 HDA MK8 10 HDA MK8 10 2.245 10.640 0.870 83 HE MK8 10 HE MK8 10 2.170 8.419 -0.106 84 HG MK8 10 HG MK8 10 4.232 9.243 1.482 85 HGA MK8 10 HGA MK8 10 3.463 8.810 2.998 86 HB1 MK8 10 HB1 MK8 10 6.131 8.864 2.848 87 HB1A MK8 10 HB1A MK8 10 6.515 10.310 1.900 88 HB1B MK8 10 HB1B MK8 10 7.420 9.939 3.357 89 H GLN 11 H GLN 11 4.517 12.453 5.359 90 HA GLN 11 HA GLN 11 5.895 14.787 4.697 91 HB2 GLN 11 HB2 GLN 11 3.871 14.123 6.440 92 HB3 GLN 11 HB3 GLN 11 5.178 14.575 7.529 93 HG2 GLN 11 HG2 GLN 11 3.683 16.448 6.970 94 HG3 GLN 11 HG3 GLN 11 5.361 16.736 6.509 95 HE21 GLN 11 HE21 GLN 11 5.594 17.643 4.610 96 HE22 GLN 11 HE22 GLN 11 4.537 17.473 3.253 97 H ALA 12 H ALA 12 6.882 12.051 6.539 98 HA ALA 12 HA ALA 12 9.274 13.501 7.465 99 HB1 ALA 12 HB1 ALA 12 7.613 12.241 9.078 100 HB2 ALA 12 HB2 ALA 12 8.560 10.838 8.581 101 HB3 ALA 12 HB3 ALA 12 9.355 12.212 9.350 102 H ALA 13 H ALA 13 8.985 12.512 4.791 103 HA ALA 13 HA ALA 13 10.162 10.013 4.357 104 HB1 ALA 13 HB1 ALA 13 10.469 10.679 2.112 105 HB2 ALA 13 HB2 ALA 13 9.003 11.488 2.664 106 HB3 ALA 13 HB3 ALA 13 10.514 12.387 2.547 107 H ARG 14 H ARG 14 11.591 13.167 4.969 108 HA ARG 14 HA ARG 14 14.203 11.854 5.248 109 HB2 ARG 14 HB2 ARG 14 13.477 13.886 3.333 110 HB3 ARG 14 HB3 ARG 14 14.717 14.492 4.423 111 HG2 ARG 14 HG2 ARG 14 16.231 13.441 3.202 112 HG3 ARG 14 HG3 ARG 14 15.521 11.906 3.705 113 HD2 ARG 14 HD2 ARG 14 15.631 12.005 1.294 114 HD3 ARG 14 HD3 ARG 14 13.948 12.042 1.817 115 HE ARG 14 HE ARG 14 15.103 14.643 1.391 116 HH11 ARG 14 HH11 ARG 14 12.787 12.904 -1.370 117 HH12 ARG 14 HH12 ARG 14 13.442 11.958 -0.074 118 HH21 ARG 14 HH21 ARG 14 13.246 15.144 -1.504 119 HH22 ARG 14 HH22 ARG 14 14.247 15.898 -0.310 120 HN1 NH2 15 HN1 NH2 15 15.796 13.344 6.432 121 HN2 NH2 15 HN2 NH2 15 15.165 14.213 7.792 Start of MODEL 15 1 H1 ACE 1 H1 ACE 1 -4.514 0.137 6.901 2 H2 ACE 1 H2 ACE 1 -6.056 0.714 7.574 3 H3 ACE 1 H3 ACE 1 -5.532 1.257 5.963 4 H ASP 2 H ASP 2 -6.238 2.797 8.309 5 HA ASP 2 HA ASP 2 -5.571 4.736 9.300 6 HB2 ASP 2 HB2 ASP 2 -3.119 3.029 9.748 7 HB3 ASP 2 HB3 ASP 2 -3.330 4.625 10.466 8 HA PRO 3 HA PRO 3 -3.265 6.012 5.455 9 HB2 PRO 3 HB2 PRO 3 -5.118 7.827 4.648 10 HB3 PRO 3 HB3 PRO 3 -5.195 6.116 4.210 11 HG2 PRO 3 HG2 PRO 3 -6.664 7.585 6.364 12 HG3 PRO 3 HG3 PRO 3 -7.270 6.366 5.229 13 HD2 PRO 3 HD2 PRO 3 -6.625 5.778 7.792 14 HD3 PRO 3 HD3 PRO 3 -6.425 4.612 6.468 15 H GLN 4 H GLN 4 -4.441 7.448 8.315 16 HA GLN 4 HA GLN 4 -3.699 10.134 7.920 17 HB2 GLN 4 HB2 GLN 4 -3.780 8.550 10.495 18 HB3 GLN 4 HB3 GLN 4 -3.732 10.305 10.372 19 HG2 GLN 4 HG2 GLN 4 -5.909 9.178 8.832 20 HG3 GLN 4 HG3 GLN 4 -5.985 8.710 10.530 21 HE21 GLN 4 HE21 GLN 4 -6.779 10.119 11.944 22 HE22 GLN 4 HE22 GLN 4 -7.119 11.781 11.616 23 H HIS 5 H HIS 5 -1.982 7.668 9.848 24 HA HIS 5 HA HIS 5 0.389 9.123 10.131 25 HB2 HIS 5 HB2 HIS 5 1.275 7.231 11.123 26 HB3 HIS 5 HB3 HIS 5 -0.449 6.925 11.295 27 HD1 HIS 5 HD1 HIS 5 2.537 5.850 9.271 28 HD2 HIS 5 HD2 HIS 5 -1.394 4.696 9.965 29 HE1 HIS 5 HE1 HIS 5 2.300 3.592 8.193 30 HN MK8 6 HNA MK8 6 -0.749 7.062 7.425 31 HB MK8 6 HB MK8 6 -0.604 5.787 5.163 32 HBA MK8 6 HBA MK8 6 -1.095 7.421 4.844 33 HD MK8 6 HD MK8 6 -1.286 7.580 2.290 34 HDA MK8 6 HDA MK8 6 -0.217 8.755 3.013 35 HE MK8 6 HE MK8 6 0.274 7.080 0.478 36 HG MK8 6 HG MK8 6 1.419 6.773 3.410 37 HGA MK8 6 HGA MK8 6 0.091 5.716 2.994 38 HB1 MK8 6 HB1 MK8 6 1.489 5.204 6.075 39 HB1A MK8 6 HB1A MK8 6 2.579 6.232 5.142 40 HB1B MK8 6 HB1B MK8 6 2.528 6.343 6.883 41 H ARG 7 H ARG 7 -0.455 9.456 6.032 42 HA ARG 7 HA ARG 7 1.069 11.178 4.443 43 HB2 ARG 7 HB2 ARG 7 -1.322 11.499 5.227 44 HB3 ARG 7 HB3 ARG 7 -0.658 12.044 6.762 45 HG2 ARG 7 HG2 ARG 7 0.111 14.010 5.894 46 HG3 ARG 7 HG3 ARG 7 0.302 13.345 4.270 47 HD2 ARG 7 HD2 ARG 7 -2.338 13.923 5.606 48 HD3 ARG 7 HD3 ARG 7 -1.544 14.978 4.438 49 HE ARG 7 HE ARG 7 -3.016 12.578 3.883 50 HH11 ARG 7 HH11 ARG 7 -0.715 14.276 1.084 51 HH12 ARG 7 HH12 ARG 7 -0.520 14.720 2.748 52 HH21 ARG 7 HH21 ARG 7 -2.287 12.721 0.488 53 HH22 ARG 7 HH22 ARG 7 -3.283 11.985 1.696 54 H LYS 8 H LYS 8 1.029 10.769 7.973 55 HA LYS 8 HA LYS 8 2.876 12.749 8.629 56 HB2 LYS 8 HB2 LYS 8 1.716 11.808 10.431 57 HB3 LYS 8 HB3 LYS 8 2.085 10.163 9.934 58 HG2 LYS 8 HG2 LYS 8 3.306 10.845 11.949 59 HG3 LYS 8 HG3 LYS 8 4.382 10.424 10.615 60 HD2 LYS 8 HD2 LYS 8 5.297 12.457 10.622 61 HD3 LYS 8 HD3 LYS 8 3.711 13.232 10.556 62 HE2 LYS 8 HE2 LYS 8 4.434 14.017 12.572 63 HE3 LYS 8 HE3 LYS 8 3.657 12.523 13.102 64 HZ1 LYS 8 HZ1 LYS 8 6.094 13.155 13.828 65 HZ2 LYS 8 HZ2 LYS 8 6.483 12.397 12.365 66 HZ3 LYS 8 HZ3 LYS 8 5.639 11.545 13.558 67 H LEU 9 H LEU 9 3.425 9.319 7.875 68 HA LEU 9 HA LEU 9 6.246 9.445 8.179 69 HB2 LEU 9 HB2 LEU 9 4.261 7.494 7.252 70 HB3 LEU 9 HB3 LEU 9 5.842 7.346 6.490 71 HG LEU 9 HG LEU 9 5.692 7.497 9.464 72 HD11 LEU 9 HD11 LEU 9 4.574 5.605 9.723 73 HD12 LEU 9 HD12 LEU 9 5.671 4.770 8.622 74 HD13 LEU 9 HD13 LEU 9 4.240 5.583 7.991 75 HD21 LEU 9 HD21 LEU 9 7.732 6.411 9.392 76 HD22 LEU 9 HD22 LEU 9 7.801 7.429 7.954 77 HD23 LEU 9 HD23 LEU 9 7.423 5.713 7.801 78 HN MK8 10 HNA MK8 10 4.075 9.808 5.319 79 HB MK8 10 HB MK8 10 3.273 11.242 3.619 80 HBA MK8 10 HBA MK8 10 4.228 11.591 2.204 81 HD MK8 10 HD MK8 10 1.369 10.088 2.543 82 HDA MK8 10 HDA MK8 10 2.047 10.767 1.084 83 HE MK8 10 HE MK8 10 1.971 8.615 -0.105 84 HG MK8 10 HG MK8 10 4.089 9.333 1.381 85 HGA MK8 10 HGA MK8 10 3.430 8.718 2.887 86 HB1 MK8 10 HB1 MK8 10 5.903 8.676 2.861 87 HB1A MK8 10 HB1A MK8 10 6.461 10.094 1.958 88 HB1B MK8 10 HB1B MK8 10 7.278 9.584 3.432 89 H GLN 11 H GLN 11 4.545 12.368 5.347 90 HA GLN 11 HA GLN 11 5.965 14.651 4.586 91 HB2 GLN 11 HB2 GLN 11 3.879 14.241 6.206 92 HB3 GLN 11 HB3 GLN 11 5.135 14.386 7.428 93 HG2 GLN 11 HG2 GLN 11 4.905 16.446 5.282 94 HG3 GLN 11 HG3 GLN 11 3.811 16.482 6.664 95 HE21 GLN 11 HE21 GLN 11 5.195 15.953 8.787 96 HE22 GLN 11 HE22 GLN 11 6.543 17.015 8.993 97 H ALA 12 H ALA 12 6.895 11.968 6.531 98 HA ALA 12 HA ALA 12 9.332 13.398 7.371 99 HB1 ALA 12 HB1 ALA 12 7.853 11.124 8.666 100 HB2 ALA 12 HB2 ALA 12 9.499 11.571 9.112 101 HB3 ALA 12 HB3 ALA 12 8.186 12.727 9.321 102 H ALA 13 H ALA 13 9.419 12.559 4.837 103 HA ALA 13 HA ALA 13 10.659 9.911 4.778 104 HB1 ALA 13 HB1 ALA 13 10.405 11.567 2.325 105 HB2 ALA 13 HB2 ALA 13 10.205 9.827 2.546 106 HB3 ALA 13 HB3 ALA 13 8.930 10.934 3.055 107 H ARG 14 H ARG 14 11.417 13.119 3.401 108 HA ARG 14 HA ARG 14 13.401 14.150 2.965 109 HB2 ARG 14 HB2 ARG 14 13.744 12.877 5.620 110 HB3 ARG 14 HB3 ARG 14 15.209 13.438 4.826 111 HG2 ARG 14 HG2 ARG 14 14.783 15.517 5.442 112 HG3 ARG 14 HG3 ARG 14 13.218 15.469 4.632 113 HD2 ARG 14 HD2 ARG 14 12.309 14.316 6.665 114 HD3 ARG 14 HD3 ARG 14 13.852 14.644 7.459 115 HE ARG 14 HE ARG 14 13.150 16.784 7.799 116 HH11 ARG 14 HH11 ARG 14 10.244 16.785 5.044 117 HH12 ARG 14 HH12 ARG 14 11.289 15.410 5.198 118 HH21 ARG 14 HH21 ARG 14 10.526 18.599 6.416 119 HH22 ARG 14 HH22 ARG 14 11.781 18.600 7.608 120 HN1 NH2 15 HN1 NH2 15 13.696 12.965 0.994 121 HN2 NH2 15 HN2 NH2 15 14.938 11.768 0.859 Start of MODEL 16 1 H1 ACE 1 H1 ACE 1 -7.880 1.602 7.077 2 H2 ACE 1 H2 ACE 1 -6.168 1.157 6.883 3 H3 ACE 1 H3 ACE 1 -7.080 0.588 8.303 4 H ASP 2 H ASP 2 -4.675 2.425 7.674 5 HA ASP 2 HA ASP 2 -5.541 4.722 9.296 6 HB2 ASP 2 HB2 ASP 2 -2.964 3.177 9.662 7 HB3 ASP 2 HB3 ASP 2 -3.455 4.604 10.571 8 HA PRO 3 HA PRO 3 -3.271 6.026 5.437 9 HB2 PRO 3 HB2 PRO 3 -5.135 7.839 4.655 10 HB3 PRO 3 HB3 PRO 3 -5.208 6.131 4.207 11 HG2 PRO 3 HG2 PRO 3 -6.667 7.581 6.380 12 HG3 PRO 3 HG3 PRO 3 -7.277 6.366 5.240 13 HD2 PRO 3 HD2 PRO 3 -6.614 5.763 7.797 14 HD3 PRO 3 HD3 PRO 3 -6.419 4.609 6.462 15 H GLN 4 H GLN 4 -4.446 7.448 8.309 16 HA GLN 4 HA GLN 4 -3.704 10.135 7.924 17 HB2 GLN 4 HB2 GLN 4 -4.037 8.428 10.379 18 HB3 GLN 4 HB3 GLN 4 -3.535 10.112 10.490 19 HG2 GLN 4 HG2 GLN 4 -5.571 10.873 9.549 20 HG3 GLN 4 HG3 GLN 4 -6.045 9.238 9.091 21 HE21 GLN 4 HE21 GLN 4 -7.300 11.323 10.827 22 HE22 GLN 4 HE22 GLN 4 -7.625 10.515 12.319 23 H HIS 5 H HIS 5 -1.988 7.669 9.848 24 HA HIS 5 HA HIS 5 0.385 9.123 10.132 25 HB2 HIS 5 HB2 HIS 5 1.270 7.230 11.122 26 HB3 HIS 5 HB3 HIS 5 -0.455 6.925 11.297 27 HD1 HIS 5 HD1 HIS 5 2.531 5.850 9.268 28 HD2 HIS 5 HD2 HIS 5 -1.399 4.696 9.969 29 HE1 HIS 5 HE1 HIS 5 2.291 3.591 8.190 30 HN MK8 6 HNA MK8 6 -0.760 7.071 7.421 31 HB MK8 6 HB MK8 6 -0.637 5.818 5.165 32 HBA MK8 6 HBA MK8 6 -1.077 7.461 4.814 33 HD MK8 6 HD MK8 6 -1.253 7.481 2.225 34 HDA MK8 6 HDA MK8 6 -0.234 8.706 2.940 35 HE MK8 6 HE MK8 6 0.349 6.987 0.461 36 HG MK8 6 HG MK8 6 1.440 6.780 3.427 37 HGA MK8 6 HGA MK8 6 0.145 5.676 3.029 38 HB1 MK8 6 HB1 MK8 6 2.580 6.237 5.154 39 HB1A MK8 6 HB1A MK8 6 2.516 6.341 6.893 40 HB1B MK8 6 HB1B MK8 6 1.477 5.206 6.070 41 H ARG 7 H ARG 7 -0.459 9.455 6.037 42 HA ARG 7 HA ARG 7 1.064 11.178 4.448 43 HB2 ARG 7 HB2 ARG 7 -1.327 11.499 5.231 44 HB3 ARG 7 HB3 ARG 7 -0.662 12.042 6.767 45 HG2 ARG 7 HG2 ARG 7 0.711 13.606 5.037 46 HG3 ARG 7 HG3 ARG 7 -0.822 13.419 4.183 47 HD2 ARG 7 HD2 ARG 7 -1.047 15.345 5.540 48 HD3 ARG 7 HD3 ARG 7 -1.964 14.066 6.336 49 HE ARG 7 HE ARG 7 0.467 13.923 7.517 50 HH11 ARG 7 HH11 ARG 7 -1.332 17.389 8.398 51 HH12 ARG 7 HH12 ARG 7 -1.790 16.517 6.975 52 HH21 ARG 7 HH21 ARG 7 0.301 16.561 9.776 53 HH22 ARG 7 HH22 ARG 7 1.080 15.063 9.398 54 H LYS 8 H LYS 8 1.029 10.761 7.975 55 HA LYS 8 HA LYS 8 2.872 12.743 8.635 56 HB2 LYS 8 HB2 LYS 8 1.714 11.796 10.435 57 HB3 LYS 8 HB3 LYS 8 2.087 10.152 9.935 58 HG2 LYS 8 HG2 LYS 8 3.317 10.795 11.941 59 HG3 LYS 8 HG3 LYS 8 4.403 10.449 10.595 60 HD2 LYS 8 HD2 LYS 8 5.171 12.428 11.727 61 HD3 LYS 8 HD3 LYS 8 4.538 12.888 10.146 62 HE2 LYS 8 HE2 LYS 8 2.429 13.562 11.194 63 HE3 LYS 8 HE3 LYS 8 3.067 13.100 12.773 64 HZ1 LYS 8 HZ1 LYS 8 4.506 14.874 12.809 65 HZ2 LYS 8 HZ2 LYS 8 3.177 15.556 12.018 66 HZ3 LYS 8 HZ3 LYS 8 4.525 15.055 11.129 67 H LEU 9 H LEU 9 3.427 9.313 7.880 68 HA LEU 9 HA LEU 9 6.247 9.445 8.177 69 HB2 LEU 9 HB2 LEU 9 4.265 7.491 7.251 70 HB3 LEU 9 HB3 LEU 9 5.849 7.345 6.492 71 HG LEU 9 HG LEU 9 5.697 7.501 9.464 72 HD11 LEU 9 HD11 LEU 9 4.560 5.618 9.727 73 HD12 LEU 9 HD12 LEU 9 5.662 4.771 8.640 74 HD13 LEU 9 HD13 LEU 9 4.239 5.587 7.992 75 HD21 LEU 9 HD21 LEU 9 7.482 6.179 7.433 76 HD22 LEU 9 HD22 LEU 9 7.589 5.852 9.163 77 HD23 LEU 9 HD23 LEU 9 7.881 7.483 8.555 78 HN MK8 10 HNA MK8 10 4.083 9.797 5.297 79 HB MK8 10 HB MK8 10 3.294 11.219 3.592 80 HBA MK8 10 HBA MK8 10 4.256 11.543 2.171 81 HD MK8 10 HD MK8 10 1.413 9.993 2.545 82 HDA MK8 10 HDA MK8 10 2.088 10.678 1.085 83 HE MK8 10 HE MK8 10 2.072 8.506 -0.088 84 HG MK8 10 HG MK8 10 4.150 9.260 1.408 85 HGA MK8 10 HGA MK8 10 3.493 8.677 2.928 86 HB1 MK8 10 HB1 MK8 10 6.051 8.682 2.928 87 HB1A MK8 10 HB1A MK8 10 6.457 10.095 1.940 88 HB1B MK8 10 HB1B MK8 10 7.375 9.745 3.394 89 H GLN 11 H GLN 11 4.539 12.364 5.353 90 HA GLN 11 HA GLN 11 5.953 14.651 4.589 91 HB2 GLN 11 HB2 GLN 11 3.874 14.239 6.214 92 HB3 GLN 11 HB3 GLN 11 5.133 14.376 7.433 93 HG2 GLN 11 HG2 GLN 11 5.429 16.486 5.534 94 HG3 GLN 11 HG3 GLN 11 3.763 16.439 6.105 95 HE21 GLN 11 HE21 GLN 11 3.493 16.317 8.485 96 HE22 GLN 11 HE22 GLN 11 4.588 17.225 9.466 97 H ALA 12 H ALA 12 6.892 11.969 6.530 98 HA ALA 12 HA ALA 12 8.969 13.249 8.003 99 HB1 ALA 12 HB1 ALA 12 9.451 11.178 8.871 100 HB2 ALA 12 HB2 ALA 12 7.766 10.960 8.395 101 HB3 ALA 12 HB3 ALA 12 9.058 10.336 7.373 102 H ALA 13 H ALA 13 9.047 11.072 5.176 103 HA ALA 13 HA ALA 13 11.829 11.452 4.714 104 HB1 ALA 13 HB1 ALA 13 10.395 9.470 4.005 105 HB2 ALA 13 HB2 ALA 13 9.863 10.484 2.662 106 HB3 ALA 13 HB3 ALA 13 11.570 10.072 2.833 107 H ARG 14 H ARG 14 12.478 13.502 4.331 108 HA ARG 14 HA ARG 14 10.970 15.220 2.542 109 HB2 ARG 14 HB2 ARG 14 12.316 15.833 4.747 110 HB3 ARG 14 HB3 ARG 14 13.647 15.993 3.608 111 HG2 ARG 14 HG2 ARG 14 11.645 17.390 2.370 112 HG3 ARG 14 HG3 ARG 14 11.364 17.737 4.077 113 HD2 ARG 14 HD2 ARG 14 14.063 18.006 3.913 114 HD3 ARG 14 HD3 ARG 14 13.566 18.553 2.312 115 HE ARG 14 HE ARG 14 11.907 19.913 3.939 116 HH11 ARG 14 HH11 ARG 14 15.689 21.021 4.631 117 HH12 ARG 14 HH12 ARG 14 15.360 19.476 3.920 118 HH21 ARG 14 HH21 ARG 14 13.963 22.427 5.176 119 HH22 ARG 14 HH22 ARG 14 12.328 21.948 4.875 120 HN1 NH2 15 HN1 NH2 15 11.645 15.978 0.549 121 HN2 NH2 15 HN2 NH2 15 12.962 15.279 -0.334 Start of MODEL 17 1 H1 ACE 1 H1 ACE 1 -5.064 3.095 14.545 2 H2 ACE 1 H2 ACE 1 -4.680 1.623 13.621 3 H3 ACE 1 H3 ACE 1 -3.585 3.024 13.559 4 H ASP 2 H ASP 2 -4.044 4.723 12.285 5 HA ASP 2 HA ASP 2 -6.195 4.294 10.333 6 HB2 ASP 2 HB2 ASP 2 -5.866 6.551 12.168 7 HB3 ASP 2 HB3 ASP 2 -6.013 7.043 10.483 8 HA PRO 3 HA PRO 3 -3.229 5.158 7.221 9 HB2 PRO 3 HB2 PRO 3 -4.677 6.550 5.395 10 HB3 PRO 3 HB3 PRO 3 -4.890 4.818 5.674 11 HG2 PRO 3 HG2 PRO 3 -6.507 7.114 6.709 12 HG3 PRO 3 HG3 PRO 3 -7.060 5.560 6.059 13 HD2 PRO 3 HD2 PRO 3 -6.933 6.067 8.716 14 HD3 PRO 3 HD3 PRO 3 -6.663 4.448 8.038 15 H GLN 4 H GLN 4 -4.610 7.670 9.023 16 HA GLN 4 HA GLN 4 -3.659 9.974 7.785 17 HB2 GLN 4 HB2 GLN 4 -5.176 9.730 9.847 18 HB3 GLN 4 HB3 GLN 4 -3.685 9.624 10.773 19 HG2 GLN 4 HG2 GLN 4 -3.902 11.843 10.930 20 HG3 GLN 4 HG3 GLN 4 -3.212 11.844 9.309 21 HE21 GLN 4 HE21 GLN 4 -6.348 11.528 10.931 22 HE22 GLN 4 HE22 GLN 4 -7.231 12.469 9.784 23 H HIS 5 H HIS 5 -1.969 7.509 9.530 24 HA HIS 5 HA HIS 5 0.375 9.065 10.080 25 HB2 HIS 5 HB2 HIS 5 1.198 7.192 11.122 26 HB3 HIS 5 HB3 HIS 5 -0.525 6.822 11.173 27 HD1 HIS 5 HD1 HIS 5 2.611 5.364 10.257 28 HD2 HIS 5 HD2 HIS 5 -1.279 5.120 8.817 29 HE1 HIS 5 HE1 HIS 5 2.530 3.255 8.889 30 HN MK8 6 HNA MK8 6 -0.781 7.162 7.318 31 HB MK8 6 HB MK8 6 -0.668 5.842 5.106 32 HBA MK8 6 HBA MK8 6 -1.062 7.508 4.774 33 HD MK8 6 HD MK8 6 -1.224 7.488 2.160 34 HDA MK8 6 HDA MK8 6 -0.210 8.706 2.892 35 HE MK8 6 HE MK8 6 0.400 6.991 0.415 36 HG MK8 6 HG MK8 6 1.450 6.765 3.391 37 HGA MK8 6 HGA MK8 6 0.147 5.675 2.986 38 HB1 MK8 6 HB1 MK8 6 1.447 5.157 6.050 39 HB1A MK8 6 HB1A MK8 6 2.576 6.153 5.127 40 HB1B MK8 6 HB1B MK8 6 2.508 6.269 6.872 41 H ARG 7 H ARG 7 -0.428 9.391 5.951 42 HA ARG 7 HA ARG 7 1.105 11.124 4.384 43 HB2 ARG 7 HB2 ARG 7 -1.302 11.423 5.127 44 HB3 ARG 7 HB3 ARG 7 -0.669 11.976 6.672 45 HG2 ARG 7 HG2 ARG 7 0.705 13.496 4.818 46 HG3 ARG 7 HG3 ARG 7 -0.928 13.389 4.158 47 HD2 ARG 7 HD2 ARG 7 -1.776 14.066 6.425 48 HD3 ARG 7 HD3 ARG 7 -0.102 14.387 6.876 49 HE ARG 7 HE ARG 7 -0.159 16.304 5.615 50 HH11 ARG 7 HH11 ARG 7 -3.712 15.565 3.926 51 HH12 ARG 7 HH12 ARG 7 -2.932 14.338 4.868 52 HH21 ARG 7 HH21 ARG 7 -2.711 17.606 3.647 53 HH22 ARG 7 HH22 ARG 7 -1.176 17.929 4.377 54 H LYS 8 H LYS 8 1.005 10.737 7.916 55 HA LYS 8 HA LYS 8 2.821 12.734 8.593 56 HB2 LYS 8 HB2 LYS 8 1.636 11.784 10.378 57 HB3 LYS 8 HB3 LYS 8 2.041 10.142 9.896 58 HG2 LYS 8 HG2 LYS 8 3.215 10.859 11.931 59 HG3 LYS 8 HG3 LYS 8 4.322 10.447 10.619 60 HD2 LYS 8 HD2 LYS 8 5.196 12.497 10.612 61 HD3 LYS 8 HD3 LYS 8 3.597 13.245 10.545 62 HE2 LYS 8 HE2 LYS 8 3.610 12.457 13.108 63 HE3 LYS 8 HE3 LYS 8 5.343 12.679 12.866 64 HZ1 LYS 8 HZ1 LYS 8 4.294 14.904 11.753 65 HZ2 LYS 8 HZ2 LYS 8 4.916 14.807 13.324 66 HZ3 LYS 8 HZ3 LYS 8 3.253 14.648 13.062 67 H LEU 9 H LEU 9 3.419 9.308 7.866 68 HA LEU 9 HA LEU 9 6.232 9.465 8.216 69 HB2 LEU 9 HB2 LEU 9 4.287 7.491 7.253 70 HB3 LEU 9 HB3 LEU 9 5.889 7.355 6.535 71 HG LEU 9 HG LEU 9 5.661 7.520 9.500 72 HD11 LEU 9 HD11 LEU 9 4.273 5.577 7.989 73 HD12 LEU 9 HD12 LEU 9 4.520 5.638 9.734 74 HD13 LEU 9 HD13 LEU 9 5.677 4.788 8.709 75 HD21 LEU 9 HD21 LEU 9 7.647 6.173 9.423 76 HD22 LEU 9 HD22 LEU 9 7.844 7.528 8.312 77 HD23 LEU 9 HD23 LEU 9 7.464 5.923 7.687 78 HN MK8 10 HNA MK8 10 4.105 9.790 5.327 79 HB MK8 10 HB MK8 10 3.293 11.202 3.607 80 HBA MK8 10 HBA MK8 10 4.262 11.566 2.207 81 HD MK8 10 HD MK8 10 1.431 10.004 2.505 82 HDA MK8 10 HDA MK8 10 2.119 10.693 1.053 83 HE MK8 10 HE MK8 10 2.116 8.522 -0.122 84 HG MK8 10 HG MK8 10 4.182 9.299 1.389 85 HGA MK8 10 HGA MK8 10 3.510 8.680 2.889 86 HB1 MK8 10 HB1 MK8 10 7.332 9.689 3.440 87 HB1A MK8 10 HB1A MK8 10 6.002 8.668 2.935 88 HB1B MK8 10 HB1B MK8 10 6.466 10.082 1.967 89 H GLN 11 H GLN 11 4.553 12.357 5.343 90 HA GLN 11 HA GLN 11 5.946 14.655 4.599 91 HB2 GLN 11 HB2 GLN 11 3.867 14.204 6.225 92 HB3 GLN 11 HB3 GLN 11 5.125 14.382 7.440 93 HG2 GLN 11 HG2 GLN 11 5.238 16.463 5.424 94 HG3 GLN 11 HG3 GLN 11 3.688 16.411 6.259 95 HE21 GLN 11 HE21 GLN 11 4.068 15.965 8.740 96 HE22 GLN 11 HE22 GLN 11 5.195 17.045 9.479 97 H ALA 12 H ALA 12 6.916 11.981 6.538 98 HA ALA 12 HA ALA 12 9.458 13.347 7.107 99 HB1 ALA 12 HB1 ALA 12 7.849 11.663 9.015 100 HB2 ALA 12 HB2 ALA 12 9.538 12.094 9.276 101 HB3 ALA 12 HB3 ALA 12 8.310 13.356 9.193 102 H ALA 13 H ALA 13 9.944 12.162 5.056 103 HA ALA 13 HA ALA 13 10.592 9.336 5.591 104 HB1 ALA 13 HB1 ALA 13 9.362 9.013 3.744 105 HB2 ALA 13 HB2 ALA 13 9.492 10.697 3.241 106 HB3 ALA 13 HB3 ALA 13 10.799 9.568 2.888 107 H ARG 14 H ARG 14 11.766 12.343 4.137 108 HA ARG 14 HA ARG 14 14.490 11.226 4.166 109 HB2 ARG 14 HB2 ARG 14 14.977 13.169 2.587 110 HB3 ARG 14 HB3 ARG 14 14.000 11.854 1.949 111 HG2 ARG 14 HG2 ARG 14 12.109 13.125 1.835 112 HG3 ARG 14 HG3 ARG 14 12.602 14.174 3.165 113 HD2 ARG 14 HD2 ARG 14 12.997 15.644 1.498 114 HD3 ARG 14 HD3 ARG 14 14.519 14.760 1.367 115 HE ARG 14 HE ARG 14 12.380 13.681 -0.237 116 HH11 ARG 14 HH11 ARG 14 15.220 16.021 -1.813 117 HH12 ARG 14 HH12 ARG 14 15.018 15.951 -0.095 118 HH21 ARG 14 HH21 ARG 14 13.867 14.779 -3.183 119 HH22 ARG 14 HH22 ARG 14 12.639 13.767 -2.502 120 HN1 NH2 15 HN1 NH2 15 16.149 12.301 5.188 121 HN2 NH2 15 HN2 NH2 15 15.908 13.682 6.207 Start of MODEL 18 1 H1 ACE 1 H1 ACE 1 -0.793 0.675 4.931 2 H2 ACE 1 H2 ACE 1 -0.532 0.748 6.691 3 H3 ACE 1 H3 ACE 1 -1.475 -0.586 5.987 4 H ASP 2 H ASP 2 -1.776 2.031 7.769 5 HA ASP 2 HA ASP 2 -4.513 2.531 6.836 6 HB2 ASP 2 HB2 ASP 2 -3.188 2.509 9.489 7 HB3 ASP 2 HB3 ASP 2 -4.445 3.722 9.256 8 HA PRO 3 HA PRO 3 -3.752 6.696 5.694 9 HB2 PRO 3 HB2 PRO 3 -5.967 7.971 6.603 10 HB3 PRO 3 HB3 PRO 3 -5.991 6.877 5.214 11 HG2 PRO 3 HG2 PRO 3 -6.773 6.351 8.056 12 HG3 PRO 3 HG3 PRO 3 -7.592 5.860 6.561 13 HD2 PRO 3 HD2 PRO 3 -6.024 4.172 7.989 14 HD3 PRO 3 HD3 PRO 3 -6.169 4.078 6.222 15 H GLN 4 H GLN 4 -4.030 9.056 6.661 16 HA GLN 4 HA GLN 4 -3.387 10.607 8.202 17 HB2 GLN 4 HB2 GLN 4 -4.599 8.528 9.760 18 HB3 GLN 4 HB3 GLN 4 -3.208 9.163 10.629 19 HG2 GLN 4 HG2 GLN 4 -4.861 10.543 11.385 20 HG3 GLN 4 HG3 GLN 4 -4.247 11.476 10.021 21 HE21 GLN 4 HE21 GLN 4 -6.530 8.789 10.457 22 HE22 GLN 4 HE22 GLN 4 -7.805 9.500 9.536 23 H HIS 5 H HIS 5 -2.029 7.707 9.744 24 HA HIS 5 HA HIS 5 0.490 8.840 10.202 25 HB2 HIS 5 HB2 HIS 5 -0.694 6.643 11.121 26 HB3 HIS 5 HB3 HIS 5 0.264 5.887 9.851 27 HD1 HIS 5 HD1 HIS 5 2.435 5.073 10.671 28 HD2 HIS 5 HD2 HIS 5 1.163 8.421 12.776 29 HE1 HIS 5 HE1 HIS 5 4.211 5.495 12.401 30 HN MK8 6 HNA MK8 6 -0.772 6.976 7.406 31 HB MK8 6 HB MK8 6 -0.715 5.797 5.172 32 HBA MK8 6 HBA MK8 6 -1.176 7.461 4.940 33 HD MK8 6 HD MK8 6 -1.319 7.752 2.302 34 HDA MK8 6 HDA MK8 6 -0.137 8.795 3.061 35 HE MK8 6 HE MK8 6 0.265 7.039 0.548 36 HG MK8 6 HG MK8 6 1.270 6.594 3.382 37 HGA MK8 6 HGA MK8 6 -0.204 5.750 2.978 38 HB1 MK8 6 HB1 MK8 6 2.485 6.071 5.078 39 HB1A MK8 6 HB1A MK8 6 2.533 6.185 6.816 40 HB1B MK8 6 HB1B MK8 6 1.400 5.095 6.068 41 H ARG 7 H ARG 7 -0.460 9.354 5.956 42 HA ARG 7 HA ARG 7 1.078 11.086 4.399 43 HB2 ARG 7 HB2 ARG 7 -1.348 11.344 5.211 44 HB3 ARG 7 HB3 ARG 7 -0.654 12.015 6.680 45 HG2 ARG 7 HG2 ARG 7 0.386 13.795 5.424 46 HG3 ARG 7 HG3 ARG 7 -0.185 13.094 3.910 47 HD2 ARG 7 HD2 ARG 7 -1.595 14.964 4.615 48 HD3 ARG 7 HD3 ARG 7 -2.494 13.448 4.600 49 HE ARG 7 HE ARG 7 -2.820 13.676 6.847 50 HH11 ARG 7 HH11 ARG 7 -0.008 16.458 7.443 51 HH12 ARG 7 HH12 ARG 7 -0.166 15.711 5.889 52 HH21 ARG 7 HH21 ARG 7 -1.406 15.856 9.155 53 HH22 ARG 7 HH22 ARG 7 -2.622 14.650 8.899 54 H LYS 8 H LYS 8 0.978 10.692 7.929 55 HA LYS 8 HA LYS 8 2.774 12.696 8.622 56 HB2 LYS 8 HB2 LYS 8 1.619 11.728 10.407 57 HB3 LYS 8 HB3 LYS 8 2.007 10.090 9.896 58 HG2 LYS 8 HG2 LYS 8 3.204 10.770 11.934 59 HG3 LYS 8 HG3 LYS 8 4.293 10.360 10.608 60 HD2 LYS 8 HD2 LYS 8 5.147 12.429 10.534 61 HD3 LYS 8 HD3 LYS 8 3.555 13.181 10.655 62 HE2 LYS 8 HE2 LYS 8 4.602 13.868 12.609 63 HE3 LYS 8 HE3 LYS 8 3.667 12.467 13.136 64 HZ1 LYS 8 HZ1 LYS 8 5.513 11.302 13.579 65 HZ2 LYS 8 HZ2 LYS 8 6.269 12.813 13.635 66 HZ3 LYS 8 HZ3 LYS 8 6.351 11.878 12.226 67 H LEU 9 H LEU 9 3.410 9.285 7.851 68 HA LEU 9 HA LEU 9 6.224 9.479 8.193 69 HB2 LEU 9 HB2 LEU 9 4.293 7.475 7.294 70 HB3 LEU 9 HB3 LEU 9 5.854 7.371 6.481 71 HG LEU 9 HG LEU 9 5.755 7.493 9.464 72 HD11 LEU 9 HD11 LEU 9 4.959 5.191 7.739 73 HD12 LEU 9 HD12 LEU 9 4.265 5.748 9.261 74 HD13 LEU 9 HD13 LEU 9 5.813 4.903 9.255 75 HD21 LEU 9 HD21 LEU 9 7.904 6.877 9.329 76 HD22 LEU 9 HD22 LEU 9 7.787 7.385 7.644 77 HD23 LEU 9 HD23 LEU 9 7.583 5.684 8.071 78 HN MK8 10 HNA MK8 10 4.076 9.811 5.309 79 HB MK8 10 HB MK8 10 3.292 11.252 3.577 80 HBA MK8 10 HBA MK8 10 4.265 11.544 2.161 81 HD MK8 10 HD MK8 10 1.412 10.115 2.475 82 HDA MK8 10 HDA MK8 10 2.152 10.682 1.002 83 HE MK8 10 HE MK8 10 2.030 8.478 -0.066 84 HG MK8 10 HG MK8 10 4.149 9.231 1.448 85 HGA MK8 10 HGA MK8 10 3.433 8.708 2.961 86 HB1 MK8 10 HB1 MK8 10 7.368 9.771 3.418 87 HB1A MK8 10 HB1A MK8 10 6.050 8.711 2.934 88 HB1B MK8 10 HB1B MK8 10 6.465 10.129 1.957 89 H GLN 11 H GLN 11 4.508 12.375 5.357 90 HA GLN 11 HA GLN 11 5.905 14.677 4.607 91 HB2 GLN 11 HB2 GLN 11 3.813 14.234 6.219 92 HB3 GLN 11 HB3 GLN 11 5.064 14.401 7.445 93 HG2 GLN 11 HG2 GLN 11 5.115 16.479 5.388 94 HG3 GLN 11 HG3 GLN 11 3.645 16.449 6.362 95 HE21 GLN 11 HE21 GLN 11 4.547 18.597 6.962 96 HE22 GLN 11 HE22 GLN 11 5.634 18.658 8.306 97 H ALA 12 H ALA 12 6.859 12.002 6.549 98 HA ALA 12 HA ALA 12 9.281 13.458 7.386 99 HB1 ALA 12 HB1 ALA 12 9.325 12.342 9.378 100 HB2 ALA 12 HB2 ALA 12 7.583 12.395 9.104 101 HB3 ALA 12 HB3 ALA 12 8.490 10.930 8.734 102 H ALA 13 H ALA 13 9.045 12.335 4.811 103 HA ALA 13 HA ALA 13 10.028 9.748 4.514 104 HB1 ALA 13 HB1 ALA 13 10.855 11.913 2.627 105 HB2 ALA 13 HB2 ALA 13 10.359 10.254 2.285 106 HB3 ALA 13 HB3 ALA 13 9.157 11.454 2.756 107 H ARG 14 H ARG 14 12.060 8.859 4.374 108 HA ARG 14 HA ARG 14 14.250 8.561 4.910 109 HB2 ARG 14 HB2 ARG 14 14.210 11.278 3.663 110 HB3 ARG 14 HB3 ARG 14 15.697 10.703 4.401 111 HG2 ARG 14 HG2 ARG 14 15.878 8.911 2.894 112 HG3 ARG 14 HG3 ARG 14 14.210 9.094 2.352 113 HD2 ARG 14 HD2 ARG 14 15.248 10.127 0.614 114 HD3 ARG 14 HD3 ARG 14 15.103 11.510 1.698 115 HE ARG 14 HE ARG 14 17.520 10.278 2.278 116 HH11 ARG 14 HH11 ARG 14 17.514 12.473 -1.069 117 HH12 ARG 14 HH12 ARG 14 16.018 11.890 -0.418 118 HH21 ARG 14 HH21 ARG 14 19.491 11.989 -0.018 119 HH22 ARG 14 HH22 ARG 14 19.495 11.042 1.430 120 HN1 NH2 15 HN1 NH2 15 13.799 8.308 7.154 121 HN2 NH2 15 HN2 NH2 15 14.242 9.529 8.300 Start of MODEL 19 1 H1 ACE 1 H1 ACE 1 -1.850 1.876 10.409 2 H2 ACE 1 H2 ACE 1 -1.026 2.702 9.066 3 H3 ACE 1 H3 ACE 1 -0.702 3.194 10.745 4 H ASP 2 H ASP 2 -3.720 2.448 9.085 5 HA ASP 2 HA ASP 2 -5.648 3.624 8.814 6 HB2 ASP 2 HB2 ASP 2 -6.395 4.475 10.745 7 HB3 ASP 2 HB3 ASP 2 -4.785 4.197 11.407 8 HA PRO 3 HA PRO 3 -4.827 6.968 6.095 9 HB2 PRO 3 HB2 PRO 3 -7.140 8.384 6.212 10 HB3 PRO 3 HB3 PRO 3 -7.014 6.815 5.410 11 HG2 PRO 3 HG2 PRO 3 -8.054 7.465 8.140 12 HG3 PRO 3 HG3 PRO 3 -8.717 6.357 6.924 13 HD2 PRO 3 HD2 PRO 3 -7.267 5.495 9.041 14 HD3 PRO 3 HD3 PRO 3 -7.240 4.674 7.467 15 H GLN 4 H GLN 4 -3.191 7.759 7.729 16 HA GLN 4 HA GLN 4 -3.401 10.521 8.065 17 HB2 GLN 4 HB2 GLN 4 -4.747 9.097 10.098 18 HB3 GLN 4 HB3 GLN 4 -3.263 9.710 10.818 19 HG2 GLN 4 HG2 GLN 4 -3.826 11.952 10.266 20 HG3 GLN 4 HG3 GLN 4 -5.186 11.428 9.276 21 HE21 GLN 4 HE21 GLN 4 -7.088 11.628 10.192 22 HE22 GLN 4 HE22 GLN 4 -7.418 11.594 11.889 23 H HIS 5 H HIS 5 -2.017 7.574 9.457 24 HA HIS 5 HA HIS 5 0.468 8.827 10.144 25 HB2 HIS 5 HB2 HIS 5 -0.497 6.797 11.289 26 HB3 HIS 5 HB3 HIS 5 -0.075 5.868 9.854 27 HD1 HIS 5 HD1 HIS 5 1.922 4.527 10.404 28 HD2 HIS 5 HD2 HIS 5 2.162 8.363 11.983 29 HE1 HIS 5 HE1 HIS 5 4.185 4.665 11.492 30 HN MK8 6 HNA MK8 6 -0.782 7.021 7.357 31 HB MK8 6 HB MK8 6 -0.746 5.785 5.201 32 HBA MK8 6 HBA MK8 6 -1.201 7.444 4.939 33 HD MK8 6 HD MK8 6 -1.178 7.988 2.319 34 HDA MK8 6 HDA MK8 6 0.166 8.769 3.113 35 HE MK8 6 HE MK8 6 0.382 6.975 0.602 36 HG MK8 6 HG MK8 6 1.131 6.304 3.322 37 HGA MK8 6 HGA MK8 6 -0.490 5.808 2.932 38 HB1 MK8 6 HB1 MK8 6 1.403 5.075 6.014 39 HB1A MK8 6 HB1A MK8 6 2.453 6.052 4.982 40 HB1B MK8 6 HB1B MK8 6 2.560 6.184 6.719 41 H ARG 7 H ARG 7 -0.437 9.319 5.896 42 HA ARG 7 HA ARG 7 1.104 11.058 4.349 43 HB2 ARG 7 HB2 ARG 7 -1.338 11.280 5.176 44 HB3 ARG 7 HB3 ARG 7 -0.631 12.021 6.604 45 HG2 ARG 7 HG2 ARG 7 0.178 13.056 3.942 46 HG3 ARG 7 HG3 ARG 7 -1.429 13.459 4.549 47 HD2 ARG 7 HD2 ARG 7 0.220 13.887 6.724 48 HD3 ARG 7 HD3 ARG 7 1.178 14.459 5.357 49 HE ARG 7 HE ARG 7 -1.145 15.696 6.466 50 HH11 ARG 7 HH11 ARG 7 0.080 16.678 2.782 51 HH12 ARG 7 HH12 ARG 7 0.652 15.220 3.522 52 HH21 ARG 7 HH21 ARG 7 -1.374 18.044 3.911 53 HH22 ARG 7 HH22 ARG 7 -1.905 17.618 5.503 54 H LYS 8 H LYS 8 0.968 10.668 7.878 55 HA LYS 8 HA LYS 8 2.743 12.688 8.587 56 HB2 LYS 8 HB2 LYS 8 1.567 11.712 10.357 57 HB3 LYS 8 HB3 LYS 8 1.988 10.078 9.859 58 HG2 LYS 8 HG2 LYS 8 3.155 10.735 11.899 59 HG3 LYS 8 HG3 LYS 8 4.280 10.422 10.577 60 HD2 LYS 8 HD2 LYS 8 4.981 12.409 11.733 61 HD3 LYS 8 HD3 LYS 8 4.365 12.868 10.146 62 HE2 LYS 8 HE2 LYS 8 2.181 12.894 11.938 63 HE3 LYS 8 HE3 LYS 8 3.512 13.738 12.729 64 HZ1 LYS 8 HZ1 LYS 8 3.426 14.592 10.079 65 HZ2 LYS 8 HZ2 LYS 8 3.073 15.487 11.469 66 HZ3 LYS 8 HZ3 LYS 8 1.841 14.656 10.666 67 H LEU 9 H LEU 9 3.412 9.275 7.847 68 HA LEU 9 HA LEU 9 6.221 9.493 8.217 69 HB2 LEU 9 HB2 LEU 9 4.318 7.474 7.286 70 HB3 LEU 9 HB3 LEU 9 5.900 7.375 6.516 71 HG LEU 9 HG LEU 9 5.739 7.523 9.494 72 HD11 LEU 9 HD11 LEU 9 5.441 5.161 9.693 73 HD12 LEU 9 HD12 LEU 9 5.420 4.959 7.941 74 HD13 LEU 9 HD13 LEU 9 4.097 5.799 8.747 75 HD21 LEU 9 HD21 LEU 9 7.832 6.545 9.431 76 HD22 LEU 9 HD22 LEU 9 7.855 7.561 7.992 77 HD23 LEU 9 HD23 LEU 9 7.565 5.827 7.843 78 HN MK8 10 HNA MK8 10 4.111 9.774 5.293 79 HB MK8 10 HB MK8 10 3.346 11.232 3.542 80 HBA MK8 10 HBA MK8 10 4.351 11.532 2.147 81 HD MK8 10 HD MK8 10 1.519 10.186 2.312 82 HDA MK8 10 HDA MK8 10 2.340 10.620 0.838 83 HE MK8 10 HE MK8 10 2.127 8.390 -0.113 84 HG MK8 10 HG MK8 10 4.279 9.198 1.450 85 HGA MK8 10 HGA MK8 10 3.483 8.704 2.933 86 HB1 MK8 10 HB1 MK8 10 6.546 10.111 1.983 87 HB1A MK8 10 HB1A MK8 10 7.433 9.766 3.457 88 HB1B MK8 10 HB1B MK8 10 6.125 8.696 2.963 89 H GLN 11 H GLN 11 4.517 12.363 5.346 90 HA GLN 11 HA GLN 11 5.898 14.675 4.602 91 HB2 GLN 11 HB2 GLN 11 3.802 14.216 6.202 92 HB3 GLN 11 HB3 GLN 11 5.042 14.394 7.436 93 HG2 GLN 11 HG2 GLN 11 5.320 16.499 5.536 94 HG3 GLN 11 HG3 GLN 11 3.638 16.411 6.054 95 HE21 GLN 11 HE21 GLN 11 6.798 17.351 6.867 96 HE22 GLN 11 HE22 GLN 11 6.481 17.886 8.479 97 H ALA 12 H ALA 12 6.864 12.012 6.559 98 HA ALA 12 HA ALA 12 9.400 13.384 7.130 99 HB1 ALA 12 HB1 ALA 12 7.925 11.632 9.092 100 HB2 ALA 12 HB2 ALA 12 9.494 12.399 9.348 101 HB3 ALA 12 HB3 ALA 12 8.046 13.390 9.175 102 H ALA 13 H ALA 13 9.437 11.948 4.979 103 HA ALA 13 HA ALA 13 9.646 9.196 5.040 104 HB1 ALA 13 HB1 ALA 13 10.414 9.371 2.930 105 HB2 ALA 13 HB2 ALA 13 9.980 11.070 3.128 106 HB3 ALA 13 HB3 ALA 13 11.649 10.551 3.365 107 H ARG 14 H ARG 14 12.384 11.477 5.279 108 HA ARG 14 HA ARG 14 14.308 9.551 5.944 109 HB2 ARG 14 HB2 ARG 14 14.116 12.497 6.027 110 HB3 ARG 14 HB3 ARG 14 15.298 11.788 7.123 111 HG2 ARG 14 HG2 ARG 14 15.388 10.703 4.410 112 HG3 ARG 14 HG3 ARG 14 15.757 12.426 4.520 113 HD2 ARG 14 HD2 ARG 14 17.804 11.204 4.733 114 HD3 ARG 14 HD3 ARG 14 17.404 11.891 6.306 115 HE ARG 14 HE ARG 14 17.165 9.769 7.141 116 HH11 ARG 14 HH11 ARG 14 17.337 7.912 3.598 117 HH12 ARG 14 HH12 ARG 14 17.238 9.642 3.662 118 HH21 ARG 14 HH21 ARG 14 17.366 6.692 5.534 119 HH22 ARG 14 HH22 ARG 14 17.294 7.494 7.069 120 HN1 NH2 15 HN1 NH2 15 13.101 12.058 8.197 121 HN2 NH2 15 HN2 NH2 15 13.089 11.046 9.602 Start of MODEL 20 1 H1 ACE 1 H1 ACE 1 -1.619 -0.798 6.135 2 H2 ACE 1 H2 ACE 1 -1.186 0.348 4.845 3 H3 ACE 1 H3 ACE 1 -0.635 0.635 6.511 4 H ASP 2 H ASP 2 -1.669 2.174 7.459 5 HA ASP 2 HA ASP 2 -4.536 2.541 6.877 6 HB2 ASP 2 HB2 ASP 2 -3.399 3.507 9.456 7 HB3 ASP 2 HB3 ASP 2 -5.011 2.893 9.097 8 HA PRO 3 HA PRO 3 -3.740 6.686 5.679 9 HB2 PRO 3 HB2 PRO 3 -5.963 7.955 6.584 10 HB3 PRO 3 HB3 PRO 3 -5.980 6.860 5.197 11 HG2 PRO 3 HG2 PRO 3 -6.767 6.335 8.037 12 HG3 PRO 3 HG3 PRO 3 -7.579 5.838 6.540 13 HD2 PRO 3 HD2 PRO 3 -6.010 4.159 7.973 14 HD3 PRO 3 HD3 PRO 3 -6.150 4.063 6.205 15 H GLN 4 H GLN 4 -4.025 9.047 6.644 16 HA GLN 4 HA GLN 4 -3.386 10.599 8.185 17 HB2 GLN 4 HB2 GLN 4 -4.602 8.522 9.741 18 HB3 GLN 4 HB3 GLN 4 -3.215 9.158 10.614 19 HG2 GLN 4 HG2 GLN 4 -4.367 11.455 9.828 20 HG3 GLN 4 HG3 GLN 4 -5.788 10.424 9.963 21 HE21 GLN 4 HE21 GLN 4 -5.585 12.555 11.594 22 HE22 GLN 4 HE22 GLN 4 -5.259 12.052 13.215 23 H HIS 5 H HIS 5 -2.033 7.703 9.734 24 HA HIS 5 HA HIS 5 0.484 8.840 10.198 25 HB2 HIS 5 HB2 HIS 5 -0.778 6.511 10.931 26 HB3 HIS 5 HB3 HIS 5 0.500 5.925 9.873 27 HD1 HIS 5 HD1 HIS 5 2.952 7.210 10.555 28 HD2 HIS 5 HD2 HIS 5 0.066 6.615 13.485 29 HE1 HIS 5 HE1 HIS 5 4.180 7.336 12.745 30 HN MK8 6 HNA MK8 6 -0.768 6.964 7.423 31 HB MK8 6 HB MK8 6 -0.718 5.803 5.162 32 HBA MK8 6 HBA MK8 6 -1.208 7.464 4.973 33 HD MK8 6 HD MK8 6 -1.359 7.828 2.340 34 HDA MK8 6 HDA MK8 6 -0.163 8.856 3.094 35 HE MK8 6 HE MK8 6 0.184 7.149 0.542 36 HG MK8 6 HG MK8 6 1.238 6.667 3.376 37 HGA MK8 6 HGA MK8 6 -0.224 5.811 2.966 38 HB1 MK8 6 HB1 MK8 6 2.540 6.204 6.762 39 HB1A MK8 6 HB1A MK8 6 1.369 5.095 6.089 40 HB1B MK8 6 HB1B MK8 6 2.418 6.040 5.033 41 H ARG 7 H ARG 7 -0.453 9.347 5.950 42 HA ARG 7 HA ARG 7 1.090 11.082 4.396 43 HB2 ARG 7 HB2 ARG 7 -1.349 11.307 5.264 44 HB3 ARG 7 HB3 ARG 7 -0.609 12.068 6.666 45 HG2 ARG 7 HG2 ARG 7 -0.081 13.951 5.540 46 HG3 ARG 7 HG3 ARG 7 0.239 13.090 4.033 47 HD2 ARG 7 HD2 ARG 7 -1.700 14.013 3.367 48 HD3 ARG 7 HD3 ARG 7 -2.430 12.700 4.292 49 HE ARG 7 HE ARG 7 -3.233 14.258 5.748 50 HH11 ARG 7 HH11 ARG 7 -0.728 17.209 4.726 51 HH12 ARG 7 HH12 ARG 7 -0.539 15.637 4.025 52 HH21 ARG 7 HH21 ARG 7 -2.408 17.600 6.234 53 HH22 ARG 7 HH22 ARG 7 -3.493 16.324 6.676 54 H LYS 8 H LYS 8 0.977 10.692 7.926 55 HA LYS 8 HA LYS 8 2.769 12.696 8.624 56 HB2 LYS 8 HB2 LYS 8 1.610 11.728 10.406 57 HB3 LYS 8 HB3 LYS 8 2.002 10.091 9.900 58 HG2 LYS 8 HG2 LYS 8 3.191 10.774 11.938 59 HG3 LYS 8 HG3 LYS 8 4.286 10.365 10.615 60 HD2 LYS 8 HD2 LYS 8 5.181 12.406 10.629 61 HD3 LYS 8 HD3 LYS 8 3.590 13.169 10.572 62 HE2 LYS 8 HE2 LYS 8 3.467 13.390 12.844 63 HE3 LYS 8 HE3 LYS 8 4.474 11.974 13.146 64 HZ1 LYS 8 HZ1 LYS 8 5.337 14.696 12.373 65 HZ2 LYS 8 HZ2 LYS 8 6.363 13.358 12.237 66 HZ3 LYS 8 HZ3 LYS 8 5.765 13.815 13.753 67 H LEU 9 H LEU 9 3.412 9.286 7.857 68 HA LEU 9 HA LEU 9 6.225 9.484 8.208 69 HB2 LEU 9 HB2 LEU 9 4.299 7.478 7.305 70 HB3 LEU 9 HB3 LEU 9 5.863 7.374 6.497 71 HG LEU 9 HG LEU 9 5.756 7.500 9.480 72 HD11 LEU 9 HD11 LEU 9 4.379 5.546 8.018 73 HD12 LEU 9 HD12 LEU 9 4.795 5.519 9.731 74 HD13 LEU 9 HD13 LEU 9 5.882 4.790 8.549 75 HD21 LEU 9 HD21 LEU 9 7.679 6.841 7.372 76 HD22 LEU 9 HD22 LEU 9 7.661 5.703 8.722 77 HD23 LEU 9 HD23 LEU 9 7.947 7.420 9.016 78 HN MK8 10 HNA MK8 10 4.077 9.795 5.338 79 HB MK8 10 HB MK8 10 3.266 11.285 3.609 80 HBA MK8 10 HBA MK8 10 4.239 11.584 2.198 81 HD MK8 10 HD MK8 10 1.364 10.197 2.482 82 HDA MK8 10 HDA MK8 10 2.115 10.778 1.020 83 HE MK8 10 HE MK8 10 1.922 8.610 -0.095 84 HG MK8 10 HG MK8 10 4.087 9.288 1.442 85 HGA MK8 10 HGA MK8 10 3.361 8.750 2.947 86 HB1 MK8 10 HB1 MK8 10 7.268 9.632 3.438 87 HB1A MK8 10 HB1A MK8 10 5.898 8.708 2.875 88 HB1B MK8 10 HB1B MK8 10 6.438 10.137 1.975 89 H GLN 11 H GLN 11 4.514 12.374 5.363 90 HA GLN 11 HA GLN 11 5.899 14.683 4.619 91 HB2 GLN 11 HB2 GLN 11 3.827 14.218 6.251 92 HB3 GLN 11 HB3 GLN 11 5.088 14.400 7.462 93 HG2 GLN 11 HG2 GLN 11 5.342 16.505 5.566 94 HG3 GLN 11 HG3 GLN 11 3.662 16.411 6.089 95 HE21 GLN 11 HE21 GLN 11 6.687 17.605 6.797 96 HE22 GLN 11 HE22 GLN 11 6.427 18.042 8.446 97 H ALA 12 H ALA 12 6.886 12.002 6.538 98 HA ALA 12 HA ALA 12 9.164 13.477 7.638 99 HB1 ALA 12 HB1 ALA 12 7.895 12.097 9.197 100 HB2 ALA 12 HB2 ALA 12 8.218 10.670 8.208 101 HB3 ALA 12 HB3 ALA 12 9.546 11.500 9.022 102 H ALA 13 H ALA 13 9.163 13.073 4.856 103 HA ALA 13 HA ALA 13 11.522 11.347 4.599 104 HB1 ALA 13 HB1 ALA 13 10.732 10.151 2.807 105 HB2 ALA 13 HB2 ALA 13 9.255 10.339 3.752 106 HB3 ALA 13 HB3 ALA 13 9.551 11.384 2.365 107 H ARG 14 H ARG 14 13.133 12.195 3.400 108 HA ARG 14 HA ARG 14 12.639 14.818 2.174 109 HB2 ARG 14 HB2 ARG 14 15.289 13.596 2.958 110 HB3 ARG 14 HB3 ARG 14 15.002 15.255 2.450 111 HG2 ARG 14 HG2 ARG 14 13.720 15.686 4.454 112 HG3 ARG 14 HG3 ARG 14 13.886 13.999 4.948 113 HD2 ARG 14 HD2 ARG 14 16.265 14.250 5.190 114 HD3 ARG 14 HD3 ARG 14 16.201 15.879 4.521 115 HE ARG 14 HE ARG 14 14.584 15.559 6.866 116 HH11 ARG 14 HH11 ARG 14 18.295 17.042 7.119 117 HH12 ARG 14 HH12 ARG 14 17.799 16.198 5.689 118 HH21 ARG 14 HH21 ARG 14 16.832 17.306 8.862 119 HH22 ARG 14 HH22 ARG 14 15.228 16.667 8.754 120 HN1 NH2 15 HN1 NH2 15 14.827 12.025 1.638 121 HN2 NH2 15 HN2 NH2 15 14.720 12.050 -0.091
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