NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
7769 | 1kzv | 5283 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 33 1H ACE 33 -2.332 16.882 0.732 2 2H ACE 33 2H ACE 33 -1.623 18.414 1.242 3 3H ACE 33 3H ACE 33 -1.790 17.091 2.397 4 H PHE 34 H PHE 34 -0.086 15.688 2.600 5 HA PHE 34 HA PHE 34 2.424 16.244 1.302 6 1HB PHE 34 2HB PHE 34 1.250 14.217 3.159 7 2HB PHE 34 1HB PHE 34 2.784 13.817 2.385 8 HD1 PHE 34 1HD PHE 34 4.711 14.423 3.532 9 HD2 PHE 34 2HD PHE 34 1.162 16.797 4.007 10 HE1 PHE 34 1HE PHE 34 5.905 15.887 5.140 11 HE2 PHE 34 2HE PHE 34 2.357 18.260 5.614 12 HZ PHE 34 HZ PHE 34 4.727 17.805 6.181 13 HA PRO 35 HA PRO 35 1.874 14.053 -2.472 14 1HB PRO 35 2HB PRO 35 4.443 13.235 -2.931 15 2HB PRO 35 1HB PRO 35 3.896 14.899 -3.210 16 1HG PRO 35 2HG PRO 35 5.412 13.753 -0.916 17 2HG PRO 35 1HG PRO 35 5.604 15.314 -1.726 18 1HD PRO 35 2HD PRO 35 4.322 14.997 0.662 19 2HD PRO 35 1HD PRO 35 3.950 16.300 -0.486 20 H ARG 36 H ARG 36 3.083 12.695 0.456 21 HA ARG 36 HA ARG 36 3.527 9.982 -0.319 22 1HB ARG 36 2HB ARG 36 4.215 10.918 1.826 23 2HB ARG 36 1HB ARG 36 2.536 11.247 2.254 24 1HG ARG 36 2HG ARG 36 3.553 9.119 3.251 25 2HG ARG 36 1HG ARG 36 2.017 8.921 2.408 26 1HD ARG 36 2HD ARG 36 3.280 8.243 0.349 27 2HD ARG 36 1HD ARG 36 4.783 8.325 1.291 28 HE ARG 36 HE ARG 36 2.548 6.405 1.775 29 1HH1 ARG 36 1HH2 ARG 36 4.319 7.581 4.098 30 2HH1 ARG 36 2HH2 ARG 36 5.409 6.254 4.319 31 1HH2 ARG 36 1HH1 ARG 36 4.545 4.704 1.339 32 2HH2 ARG 36 2HH1 ARG 36 5.537 4.623 2.757 33 H ILE 37 H ILE 37 0.578 11.809 0.221 34 HA ILE 37 HA ILE 37 -1.310 9.798 0.758 35 HB ILE 37 HB ILE 37 -1.466 12.207 -1.089 36 1HG1 ILE 37 2HG1 ILE 37 -2.220 11.896 1.833 37 2HG1 ILE 37 1HG1 ILE 37 -0.739 12.663 1.258 38 1HG2 ILE 37 1HG2 ILE 37 -3.314 10.266 -1.033 39 2HG2 ILE 37 2HG2 ILE 37 -3.756 11.968 -1.162 40 3HG2 ILE 37 3HG2 ILE 37 -3.825 11.155 0.402 41 1HD1 ILE 37 1HD1 ILE 37 -3.221 13.656 -0.004 42 2HD1 ILE 37 2HD1 ILE 37 -1.827 14.554 0.600 43 3HD1 ILE 37 3HD1 ILE 37 -3.076 14.005 1.719 44 H TRP 38 H TRP 38 0.570 10.373 -2.105 45 HA TRP 38 HA TRP 38 -1.091 8.913 -3.981 46 1HB TRP 38 2HB TRP 38 1.861 9.626 -3.914 47 2HB TRP 38 1HB TRP 38 1.005 9.038 -5.340 48 HD1 TRP 38 HD TRP 38 -1.481 11.003 -3.719 49 HE1 TRP 38 1HE TRP 38 -1.573 13.421 -4.607 50 HE3 TRP 38 3HE TRP 38 3.010 11.226 -6.141 51 HZ2 TRP 38 2HZ TRP 38 0.044 15.214 -6.142 52 HZ3 TRP 38 3HZ TRP 38 3.708 13.300 -7.305 53 HH2 TRP 38 HH TRP 38 2.232 15.292 -7.308 54 H LEU 39 H LEU 39 1.592 8.054 -1.812 55 HA LEU 39 HA LEU 39 1.941 5.361 -2.822 56 1HB LEU 39 2HB LEU 39 2.566 6.570 -0.108 57 2HB LEU 39 1HB LEU 39 3.314 5.133 -0.807 58 HG LEU 39 HG LEU 39 3.490 7.960 -1.892 59 1HD1 LEU 39 1HD1 LEU 39 5.069 6.430 -0.018 60 2HD1 LEU 39 2HD1 LEU 39 5.288 8.100 -0.542 61 3HD1 LEU 39 3HD1 LEU 39 6.024 6.784 -1.457 62 1HD2 LEU 39 1HD2 LEU 39 3.610 6.753 -3.852 63 2HD2 LEU 39 2HD2 LEU 39 4.138 5.282 -3.036 64 3HD2 LEU 39 3HD2 LEU 39 5.287 6.587 -3.333 65 H HIS 40 H HIS 40 -0.084 6.850 -0.342 66 HA HIS 40 HA HIS 40 -0.953 4.499 1.015 67 1HB HIS 40 2HB HIS 40 -2.169 7.212 0.446 68 2HB HIS 40 1HB HIS 40 -2.969 6.029 1.481 69 HD1 HIS 40 1HD HIS 40 -1.551 5.217 3.622 70 HD2 HIS 40 2HD HIS 40 -0.119 8.627 1.698 71 HE1 HIS 40 1HE HIS 40 0.052 6.331 5.237 72 H ASN 41 H ASN 41 -1.957 5.964 -2.029 73 HA ASN 41 HA ASN 41 -4.418 4.594 -2.443 74 1HB ASN 41 2HB ASN 41 -3.354 6.513 -3.738 75 2HB ASN 41 1HB ASN 41 -2.326 5.312 -4.518 76 1HD2 ASN 41 1HD2 ASN 41 -3.524 6.080 -6.553 77 2HD2 ASN 41 2HD2 ASN 41 -5.024 5.370 -6.906 78 H LEU 42 H LEU 42 -1.064 3.569 -2.877 79 HA LEU 42 HA LEU 42 -1.507 1.220 -4.439 80 1HB LEU 42 2HB LEU 42 0.557 1.822 -2.294 81 2HB LEU 42 1HB LEU 42 0.716 0.600 -3.556 82 HG LEU 42 HG LEU 42 0.474 3.597 -3.972 83 1HD1 LEU 42 1HD1 LEU 42 2.696 2.138 -3.305 84 2HD1 LEU 42 2HD1 LEU 42 2.735 3.630 -4.245 85 3HD1 LEU 42 3HD1 LEU 42 2.752 2.069 -5.066 86 1HD2 LEU 42 1HD2 LEU 42 -0.058 1.325 -5.721 87 2HD2 LEU 42 2HD2 LEU 42 1.217 2.359 -6.362 88 3HD2 LEU 42 3HD2 LEU 42 -0.368 3.039 -5.992 89 H GLY 43 H GLY 43 -1.823 1.851 -0.976 90 1HA GLY 43 1HA GLY 43 -1.850 -0.752 0.059 91 2HA GLY 43 2HA GLY 43 -2.844 0.555 0.701 92 H GLN 44 H GLN 44 -4.360 0.943 -1.752 93 HA GLN 44 HA GLN 44 -6.508 -0.895 -1.328 94 1HB GLN 44 1HB GLN 44 -5.787 0.821 -3.730 95 2HB GLN 44 2HB GLN 44 -7.388 0.164 -3.386 96 1HG GLN 44 2HG GLN 44 -5.855 2.066 -1.587 97 2HG GLN 44 1HG GLN 44 -7.192 2.522 -2.641 98 1HE2 GLN 44 1HE2 GLN 44 -6.741 2.173 0.505 99 2HE2 GLN 44 2HE2 GLN 44 -8.174 1.396 0.979 100 H HIS 45 H HIS 45 -3.672 -1.035 -3.398 101 HA HIS 45 HA HIS 45 -4.543 -3.023 -5.258 102 1HB HIS 45 2HB HIS 45 -2.497 -1.603 -5.404 103 2HB HIS 45 1HB HIS 45 -1.796 -2.513 -4.065 104 HD1 HIS 45 1HD HIS 45 -3.355 -3.313 -7.466 105 HD2 HIS 45 2HD HIS 45 -0.299 -4.646 -4.963 106 HE1 HIS 45 1HE HIS 45 -2.184 -5.188 -8.701 107 H ILE 46 H ILE 46 -3.069 -3.284 -2.025 108 HA ILE 46 HA ILE 46 -2.727 -6.128 -2.000 109 HB ILE 46 HB ILE 46 -1.818 -4.277 -0.454 110 1HG1 ILE 46 2HG1 ILE 46 -3.035 -6.631 1.002 111 2HG1 ILE 46 1HG1 ILE 46 -1.673 -6.809 -0.104 112 1HG2 ILE 46 1HG2 ILE 46 -3.200 -3.228 1.000 113 2HG2 ILE 46 2HG2 ILE 46 -4.003 -4.734 1.444 114 3HG2 ILE 46 3HG2 ILE 46 -4.518 -3.851 0.006 115 1HD1 ILE 46 1HD1 ILE 46 -1.661 -5.908 2.632 116 2HD1 ILE 46 2HD1 ILE 46 -1.062 -4.617 1.589 117 3HD1 ILE 46 3HD1 ILE 46 -0.289 -6.202 1.564 118 H TYR 47 H TYR 47 -5.543 -4.141 -1.790 119 HA TYR 47 HA TYR 47 -7.256 -5.856 -0.242 120 1HB TYR 47 1HB TYR 47 -7.641 -3.458 -0.755 121 2HB TYR 47 2HB TYR 47 -7.856 -3.867 -2.457 122 HD1 TYR 47 1HD TYR 47 -9.858 -4.996 -3.245 123 HD2 TYR 47 2HD TYR 47 -9.306 -4.145 0.928 124 HE1 TYR 47 1HE TYR 47 -12.245 -5.518 -2.822 125 HE2 TYR 47 2HE TYR 47 -11.693 -4.667 1.351 126 HH TYR 47 HH TYR 47 -13.931 -4.588 -0.419 127 H GLU 48 H GLU 48 -6.280 -5.823 -3.619 128 HA GLU 48 HA GLU 48 -8.355 -7.568 -4.623 129 1HB GLU 48 2HB GLU 48 -5.556 -6.876 -5.563 130 2HB GLU 48 1HB GLU 48 -6.745 -7.736 -6.542 131 1HG GLU 48 2HG GLU 48 -8.295 -5.817 -6.328 132 2HG GLU 48 1HG GLU 48 -7.087 -4.956 -5.374 133 H THR 49 H THR 49 -5.239 -8.119 -3.072 134 HA THR 49 HA THR 49 -4.876 -10.862 -3.842 135 HB THR 49 HB THR 49 -3.287 -10.843 -1.955 136 HG1 THR 49 1HG THR 49 -4.824 -8.593 -1.273 137 1HG2 THR 49 1HG2 THR 49 -2.019 -8.777 -2.603 138 2HG2 THR 49 2HG2 THR 49 -3.425 -8.262 -3.534 139 3HG2 THR 49 3HG2 THR 49 -2.562 -9.733 -3.983 140 H TYR 50 H TYR 50 -6.694 -9.327 -1.215 141 HA TYR 50 HA TYR 50 -7.214 -11.699 0.320 142 1HB TYR 50 2HB TYR 50 -8.756 -9.109 -0.042 143 2HB TYR 50 1HB TYR 50 -9.018 -10.261 1.268 144 HD1 TYR 50 1HD TYR 50 -7.272 -10.640 2.982 145 HD2 TYR 50 2HD TYR 50 -6.814 -7.668 -0.084 146 HE1 TYR 50 1HE TYR 50 -5.423 -9.599 4.267 147 HE2 TYR 50 2HE TYR 50 -4.966 -6.626 1.200 148 HH TYR 50 HH TYR 50 -3.288 -8.050 3.485 149 H GLY 51 H GLY 51 -8.801 -10.261 -2.498 150 1HA GLY 51 1HA GLY 51 -10.188 -12.769 -3.043 151 2HA GLY 51 2HA GLY 51 -11.277 -11.470 -2.559 152 1HN NH2 52 1H GLY 51 -11.459 -9.594 -4.001 153 2HN NH2 52 2H GLY 51 -10.921 -9.671 -5.609 Start of MODEL 2 1 1H ACE 33 1H ACE 33 9.082 14.476 -5.605 2 2H ACE 33 2H ACE 33 9.095 12.780 -5.121 3 3H ACE 33 3H ACE 33 9.029 14.047 -3.895 4 H PHE 34 H PHE 34 7.162 11.873 -5.629 5 HA PHE 34 HA PHE 34 4.732 13.341 -6.057 6 1HB PHE 34 2HB PHE 34 3.774 11.032 -6.132 7 2HB PHE 34 1HB PHE 34 5.257 11.172 -7.077 8 HD1 PHE 34 1HD PHE 34 3.978 10.196 -3.704 9 HD2 PHE 34 2HD PHE 34 7.100 9.774 -6.622 10 HE1 PHE 34 1HE PHE 34 5.011 8.404 -2.337 11 HE2 PHE 34 2HE PHE 34 8.134 7.981 -5.256 12 HZ PHE 34 HZ PHE 34 7.090 7.296 -3.113 13 HA PRO 35 HA PRO 35 3.287 14.045 -1.970 14 1HB PRO 35 2HB PRO 35 0.605 13.615 -2.301 15 2HB PRO 35 1HB PRO 35 1.422 15.096 -2.837 16 1HG PRO 35 2HG PRO 35 0.597 12.703 -4.411 17 2HG PRO 35 1HG PRO 35 0.513 14.418 -4.842 18 1HD PRO 35 2HD PRO 35 2.451 12.737 -5.755 19 2HD PRO 35 1HD PRO 35 2.700 14.480 -5.529 20 H ARG 36 H ARG 36 2.766 12.740 -0.148 21 HA ARG 36 HA ARG 36 3.235 9.941 -0.307 22 1HB ARG 36 2HB ARG 36 3.541 11.242 1.725 23 2HB ARG 36 1HB ARG 36 1.829 11.667 1.755 24 1HG ARG 36 2HG ARG 36 2.560 9.748 3.301 25 2HG ARG 36 1HG ARG 36 1.178 9.430 2.253 26 1HD ARG 36 2HD ARG 36 2.702 8.321 0.616 27 2HD ARG 36 1HD ARG 36 4.054 8.585 1.734 28 HE ARG 36 HE ARG 36 1.642 6.921 2.376 29 1HH1 ARG 36 1HH1 ARG 36 4.218 8.364 3.906 30 2HH1 ARG 36 2HH1 ARG 36 4.891 6.909 4.563 31 1HH2 ARG 36 1HH2 ARG 36 2.808 4.813 2.747 32 2HH2 ARG 36 2HH2 ARG 36 4.092 4.898 3.907 33 H ILE 37 H ILE 37 0.264 11.802 -0.610 34 HA ILE 37 HA ILE 37 -1.711 9.876 -0.094 35 HB ILE 37 HB ILE 37 -1.893 12.333 -0.795 36 1HG1 ILE 37 2HG1 ILE 37 -3.704 10.492 -2.371 37 2HG1 ILE 37 1HG1 ILE 37 -3.806 10.635 -0.616 38 1HG2 ILE 37 1HG2 ILE 37 -1.685 11.057 -3.541 39 2HG2 ILE 37 2HG2 ILE 37 -0.500 12.149 -2.824 40 3HG2 ILE 37 3HG2 ILE 37 -2.114 12.738 -3.224 41 1HD1 ILE 37 1HD1 ILE 37 -4.846 12.639 -0.746 42 2HD1 ILE 37 2HD1 ILE 37 -5.086 12.280 -2.456 43 3HD1 ILE 37 3HD1 ILE 37 -3.698 13.240 -1.944 44 H TRP 38 H TRP 38 0.637 10.010 -2.650 45 HA TRP 38 HA TRP 38 -0.673 8.266 -4.543 46 1HB TRP 38 2HB TRP 38 1.297 9.878 -4.846 47 2HB TRP 38 1HB TRP 38 2.297 8.642 -4.083 48 HD1 TRP 38 HD TRP 38 0.181 9.281 -7.206 49 HE1 TRP 38 1HE TRP 38 0.858 7.582 -9.024 50 HE3 TRP 38 3HE TRP 38 3.362 6.328 -4.513 51 HZ2 TRP 38 2HZ TRP 38 2.527 5.276 -9.299 52 HZ3 TRP 38 3HZ TRP 38 4.482 4.390 -5.579 53 HH2 TRP 38 HH TRP 38 4.068 3.861 -7.964 54 H LEU 39 H LEU 39 1.530 7.730 -1.800 55 HA LEU 39 HA LEU 39 1.939 4.911 -2.257 56 1HB LEU 39 2HB LEU 39 2.040 6.599 0.265 57 2HB LEU 39 1HB LEU 39 2.779 5.010 0.072 58 HG LEU 39 HG LEU 39 3.457 7.483 -1.552 59 1HD1 LEU 39 1HD1 LEU 39 4.845 7.969 0.154 60 2HD1 LEU 39 2HD1 LEU 39 5.695 6.456 -0.166 61 3HD1 LEU 39 3HD1 LEU 39 4.376 6.496 1.004 62 1HD2 LEU 39 1HD2 LEU 39 4.458 6.089 -3.010 63 2HD2 LEU 39 2HD2 LEU 39 3.785 4.718 -2.127 64 3HD2 LEU 39 3HD2 LEU 39 5.376 5.348 -1.700 65 H HIS 40 H HIS 40 -0.554 6.794 -0.645 66 HA HIS 40 HA HIS 40 -1.782 4.715 0.889 67 1HB HIS 40 2HB HIS 40 -2.183 7.140 1.136 68 2HB HIS 40 1HB HIS 40 -2.931 7.181 -0.460 69 HD1 HIS 40 1HD HIS 40 -5.340 6.373 -0.664 70 HD2 HIS 40 2HD HIS 40 -3.739 5.722 3.130 71 HE1 HIS 40 1HE HIS 40 -7.270 5.667 0.817 72 H ASN 41 H ASN 41 -2.190 5.755 -2.475 73 HA ASN 41 HA ASN 41 -4.481 4.195 -3.144 74 1HB ASN 41 2HB ASN 41 -3.393 6.041 -4.461 75 2HB ASN 41 1HB ASN 41 -2.084 4.928 -4.856 76 1HD2 ASN 41 1HD2 ASN 41 -5.646 5.305 -5.172 77 2HD2 ASN 41 2HD2 ASN 41 -5.773 4.371 -6.582 78 H LEU 42 H LEU 42 -1.051 3.375 -2.922 79 HA LEU 42 HA LEU 42 -1.142 0.839 -4.261 80 1HB LEU 42 2HB LEU 42 0.886 2.170 -3.705 81 2HB LEU 42 1HB LEU 42 0.614 1.840 -1.994 82 HG LEU 42 HG LEU 42 0.683 -0.641 -2.602 83 1HD1 LEU 42 1HD1 LEU 42 0.821 -1.196 -4.778 84 2HD1 LEU 42 2HD1 LEU 42 2.356 -0.336 -4.899 85 3HD1 LEU 42 3HD1 LEU 42 0.843 0.514 -5.213 86 1HD2 LEU 42 1HD2 LEU 42 3.361 0.086 -3.330 87 2HD2 LEU 42 2HD2 LEU 42 2.765 -0.464 -1.764 88 3HD2 LEU 42 3HD2 LEU 42 2.763 1.255 -2.153 89 H GLY 43 H GLY 43 -1.890 1.837 -0.952 90 1HA GLY 43 1HA GLY 43 -1.900 -0.717 0.289 91 2HA GLY 43 2HA GLY 43 -2.874 0.653 0.819 92 H GLN 44 H GLN 44 -4.379 0.945 -1.613 93 HA GLN 44 HA GLN 44 -6.546 -0.850 -1.138 94 1HB GLN 44 2HB GLN 44 -5.762 0.808 -3.560 95 2HB GLN 44 1HB GLN 44 -7.361 0.111 -3.302 96 1HG GLN 44 2HG GLN 44 -7.611 1.403 -1.229 97 2HG GLN 44 1HG GLN 44 -5.990 2.068 -1.431 98 1HE2 GLN 44 1HE2 GLN 44 -8.200 3.831 -1.317 99 2HE2 GLN 44 2HE2 GLN 44 -8.445 4.519 -2.849 100 H HIS 45 H HIS 45 -3.796 -1.016 -3.368 101 HA HIS 45 HA HIS 45 -4.685 -3.142 -5.039 102 1HB HIS 45 2HB HIS 45 -1.955 -2.303 -4.013 103 2HB HIS 45 1HB HIS 45 -2.187 -3.476 -5.308 104 HD1 HIS 45 1HD HIS 45 -2.867 0.163 -4.485 105 HD2 HIS 45 2HD HIS 45 -2.774 -2.354 -7.807 106 HE1 HIS 45 1HE HIS 45 -3.101 1.653 -6.519 107 H ILE 46 H ILE 46 -3.094 -3.163 -1.861 108 HA ILE 46 HA ILE 46 -2.627 -5.970 -1.641 109 HB ILE 46 HB ILE 46 -3.326 -3.903 0.472 110 1HG1 ILE 46 1HG1 ILE 46 -1.484 -3.055 -0.799 111 2HG1 ILE 46 2HG1 ILE 46 -0.782 -3.779 0.648 112 1HG2 ILE 46 1HG2 ILE 46 -1.977 -5.369 1.953 113 2HG2 ILE 46 2HG2 ILE 46 -1.808 -6.525 0.631 114 3HG2 ILE 46 3HG2 ILE 46 -3.398 -6.202 1.322 115 1HD1 ILE 46 1HD1 ILE 46 -0.599 -5.936 -0.802 116 2HD1 ILE 46 2HD1 ILE 46 0.563 -4.639 -1.081 117 3HD1 ILE 46 3HD1 ILE 46 -0.808 -4.844 -2.172 118 H TYR 47 H TYR 47 -5.452 -3.969 -0.925 119 HA TYR 47 HA TYR 47 -7.062 -5.937 0.379 120 1HB TYR 47 2HB TYR 47 -7.402 -3.456 0.301 121 2HB TYR 47 1HB TYR 47 -7.860 -3.605 -1.395 122 HD1 TYR 47 1HD TYR 47 -9.998 -4.535 -2.048 123 HD2 TYR 47 2HD TYR 47 -8.818 -4.424 2.081 124 HE1 TYR 47 1HE TYR 47 -12.318 -5.085 -1.371 125 HE2 TYR 47 2HE TYR 47 -11.140 -4.975 2.759 126 HH TYR 47 HH TYR 47 -13.216 -5.339 2.072 127 H GLU 48 H GLU 48 -6.471 -5.233 -3.025 128 HA GLU 48 HA GLU 48 -8.616 -6.959 -4.009 129 1HB GLU 48 2HB GLU 48 -6.203 -5.648 -5.298 130 2HB GLU 48 1HB GLU 48 -7.519 -6.415 -6.186 131 1HG GLU 48 2HG GLU 48 -9.125 -4.841 -5.154 132 2HG GLU 48 1HG GLU 48 -7.800 -4.066 -4.286 133 H THR 49 H THR 49 -5.499 -7.520 -2.758 134 HA THR 49 HA THR 49 -4.669 -9.725 -4.434 135 HB THR 49 HB THR 49 -4.003 -9.012 -1.559 136 HG1 THR 49 1HG THR 49 -3.085 -8.123 -4.067 137 1HG2 THR 49 1HG2 THR 49 -3.265 -11.261 -2.141 138 2HG2 THR 49 2HG2 THR 49 -1.867 -10.187 -2.083 139 3HG2 THR 49 3HG2 THR 49 -2.546 -10.668 -3.637 140 H TYR 50 H TYR 50 -6.357 -9.552 -1.280 141 HA TYR 50 HA TYR 50 -6.638 -12.462 -1.128 142 1HB TYR 50 1HB TYR 50 -7.488 -11.994 1.011 143 2HB TYR 50 2HB TYR 50 -6.435 -10.610 0.724 144 HD1 TYR 50 1HD TYR 50 -9.959 -11.774 0.674 145 HD2 TYR 50 2HD TYR 50 -7.317 -8.392 0.486 146 HE1 TYR 50 1HE TYR 50 -11.896 -10.248 0.940 147 HE2 TYR 50 2HE TYR 50 -9.254 -6.866 0.752 148 HH TYR 50 HH TYR 50 -12.571 -8.147 1.072 149 H GLY 51 H GLY 51 -8.414 -9.874 -2.574 150 1HA GLY 51 1HA GLY 51 -10.787 -11.672 -2.876 151 2HA GLY 51 2HA GLY 51 -10.896 -9.913 -2.874 152 1HN NH2 52 1H GLY 51 -10.240 -12.715 -4.857 153 2HN NH2 52 2H GLY 51 -9.978 -11.874 -6.309 Start of MODEL 3 1 1H ACE 33 1H ACE 33 7.499 15.689 -5.883 2 2H ACE 33 2H ACE 33 7.525 14.157 -6.755 3 3H ACE 33 3H ACE 33 7.820 14.186 -5.017 4 H PHE 34 H PHE 34 5.769 12.624 -6.312 5 HA PHE 34 HA PHE 34 3.182 13.872 -6.163 6 1HB PHE 34 2HB PHE 34 4.273 11.059 -6.100 7 2HB PHE 34 1HB PHE 34 2.542 11.356 -5.937 8 HD1 PHE 34 1HD PHE 34 5.463 11.622 -8.174 9 HD2 PHE 34 2HD PHE 34 1.230 12.237 -7.788 10 HE1 PHE 34 1HE PHE 34 5.278 11.896 -10.632 11 HE2 PHE 34 2HE PHE 34 1.044 12.509 -10.245 12 HZ PHE 34 HZ PHE 34 3.068 12.339 -11.668 13 HA PRO 35 HA PRO 35 2.639 14.294 -1.817 14 1HB PRO 35 2HB PRO 35 -0.030 13.734 -1.610 15 2HB PRO 35 1HB PRO 35 0.589 15.288 -2.201 16 1HG PRO 35 2HG PRO 35 -0.447 12.948 -3.730 17 2HG PRO 35 1HG PRO 35 -0.693 14.677 -4.014 18 1HD PRO 35 2HD PRO 35 1.078 13.164 -5.424 19 2HD PRO 35 1HD PRO 35 1.293 14.902 -5.137 20 H ARG 36 H ARG 36 2.326 12.866 0.029 21 HA ARG 36 HA ARG 36 2.980 10.111 -0.435 22 1HB ARG 36 2HB ARG 36 3.609 11.290 1.588 23 2HB ARG 36 1HB ARG 36 1.922 11.638 1.961 24 1HG ARG 36 2HG ARG 36 2.991 9.673 3.222 25 2HG ARG 36 1HG ARG 36 1.445 9.357 2.435 26 1HD ARG 36 2HD ARG 36 2.670 8.404 0.472 27 2HD ARG 36 1HD ARG 36 4.195 8.645 1.348 28 HE ARG 36 HE ARG 36 2.250 6.560 1.898 29 1HH1 ARG 36 1HH2 ARG 36 5.323 7.340 2.598 30 2HH1 ARG 36 2HH2 ARG 36 5.273 6.978 4.291 31 1HH2 ARG 36 1HH1 ARG 36 1.819 6.691 4.401 32 2HH2 ARG 36 2HH1 ARG 36 3.291 6.611 5.311 33 H ILE 37 H ILE 37 -0.088 11.798 0.023 34 HA ILE 37 HA ILE 37 -1.820 9.694 0.708 35 HB ILE 37 HB ILE 37 -2.233 11.940 -1.301 36 1HG1 ILE 37 2HG1 ILE 37 -1.419 12.900 0.740 37 2HG1 ILE 37 1HG1 ILE 37 -3.170 13.106 0.763 38 1HG2 ILE 37 1HG2 ILE 37 -4.478 11.209 0.406 39 2HG2 ILE 37 2HG2 ILE 37 -3.939 9.846 -0.574 40 3HG2 ILE 37 3HG2 ILE 37 -4.413 11.357 -1.350 41 1HD1 ILE 37 1HD1 ILE 37 -3.017 12.155 2.827 42 2HD1 ILE 37 2HD1 ILE 37 -1.444 11.435 2.486 43 3HD1 ILE 37 3HD1 ILE 37 -2.915 10.643 1.924 44 H TRP 38 H TRP 38 -0.065 10.265 -2.249 45 HA TRP 38 HA TRP 38 -1.659 8.572 -3.980 46 1HB TRP 38 2HB TRP 38 0.007 10.387 -4.612 47 2HB TRP 38 1HB TRP 38 1.289 9.263 -4.158 48 HD1 TRP 38 HD TRP 38 1.880 7.351 -5.804 49 HE1 TRP 38 1HE TRP 38 1.063 6.697 -8.160 50 HE3 TRP 38 3HE TRP 38 -2.199 10.398 -6.201 51 HZ2 TRP 38 2HZ TRP 38 -1.042 7.377 -9.974 52 HZ3 TRP 38 3HZ TRP 38 -3.591 10.374 -8.251 53 HH2 TRP 38 HH TRP 38 -3.018 8.868 -10.136 54 H LEU 39 H LEU 39 1.114 8.049 -1.824 55 HA LEU 39 HA LEU 39 1.708 5.356 -2.657 56 1HB LEU 39 2HB LEU 39 3.148 6.941 -1.329 57 2HB LEU 39 1HB LEU 39 2.068 6.695 0.043 58 HG LEU 39 HG LEU 39 2.526 4.197 -0.217 59 1HD1 LEU 39 1HD1 LEU 39 4.064 3.430 -1.726 60 2HD1 LEU 39 2HD1 LEU 39 5.079 4.864 -1.572 61 3HD1 LEU 39 3HD1 LEU 39 3.640 4.907 -2.590 62 1HD2 LEU 39 1HD2 LEU 39 3.636 5.023 1.624 63 2HD2 LEU 39 2HD2 LEU 39 4.438 6.294 0.700 64 3HD2 LEU 39 3HD2 LEU 39 5.038 4.636 0.626 65 H HIS 40 H HIS 40 -0.560 6.766 -0.352 66 HA HIS 40 HA HIS 40 -1.318 4.403 1.053 67 1HB HIS 40 2HB HIS 40 -1.857 6.778 1.638 68 2HB HIS 40 1HB HIS 40 -2.974 6.828 0.273 69 HD1 HIS 40 1HD HIS 40 -2.403 4.601 3.331 70 HD2 HIS 40 2HD HIS 40 -5.528 6.105 1.018 71 HE1 HIS 40 1HE HIS 40 -4.547 3.794 4.412 72 H ASN 41 H ASN 41 -2.438 5.808 -2.003 73 HA ASN 41 HA ASN 41 -4.659 4.097 -2.500 74 1HB ASN 41 1HB ASN 41 -2.645 5.445 -4.329 75 2HB ASN 41 2HB ASN 41 -4.166 4.745 -4.884 76 1HD2 ASN 41 1HD2 ASN 41 -3.636 7.546 -5.169 77 2HD2 ASN 41 2HD2 ASN 41 -4.690 8.399 -4.148 78 H LEU 42 H LEU 42 -1.182 3.654 -3.013 79 HA LEU 42 HA LEU 42 -1.218 1.328 -4.639 80 1HB LEU 42 2HB LEU 42 0.662 2.125 -2.387 81 2HB LEU 42 1HB LEU 42 1.045 1.001 -3.691 82 HG LEU 42 HG LEU 42 0.391 3.950 -3.972 83 1HD1 LEU 42 1HD1 LEU 42 2.895 2.392 -4.678 84 2HD1 LEU 42 2HD1 LEU 42 2.700 3.333 -3.199 85 3HD1 LEU 42 3HD1 LEU 42 2.678 4.140 -4.768 86 1HD2 LEU 42 1HD2 LEU 42 0.955 3.475 -6.414 87 2HD2 LEU 42 2HD2 LEU 42 -0.593 2.841 -5.853 88 3HD2 LEU 42 3HD2 LEU 42 0.792 1.763 -6.024 89 H GLY 43 H GLY 43 -1.543 1.712 -1.120 90 1HA GLY 43 1HA GLY 43 -1.366 -0.981 -0.324 91 2HA GLY 43 2HA GLY 43 -2.386 0.214 0.482 92 H GLN 44 H GLN 44 -3.840 0.668 -2.134 93 HA GLN 44 HA GLN 44 -6.082 -1.012 -1.732 94 1HB GLN 44 2HB GLN 44 -5.939 1.141 -3.025 95 2HB GLN 44 1HB GLN 44 -5.108 0.266 -4.311 96 1HG GLN 44 2HG GLN 44 -7.059 -1.227 -4.557 97 2HG GLN 44 1HG GLN 44 -7.890 -0.355 -3.269 98 1HE2 GLN 44 1HE2 GLN 44 -9.198 -0.355 -5.690 99 2HE2 GLN 44 2HE2 GLN 44 -9.053 1.151 -6.460 100 H HIS 45 H HIS 45 -3.183 -1.450 -3.714 101 HA HIS 45 HA HIS 45 -4.008 -3.700 -5.255 102 1HB HIS 45 2HB HIS 45 -1.303 -2.968 -4.081 103 2HB HIS 45 1HB HIS 45 -1.560 -4.073 -5.433 104 HD1 HIS 45 1HD HIS 45 -3.204 -2.812 -7.402 105 HD2 HIS 45 2HD HIS 45 -0.742 -0.442 -5.013 106 HE1 HIS 45 1HE HIS 45 -2.920 -0.613 -8.627 107 H ILE 46 H ILE 46 -2.763 -3.447 -1.944 108 HA ILE 46 HA ILE 46 -2.394 -6.272 -1.498 109 HB ILE 46 HB ILE 46 -2.953 -3.961 0.390 110 1HG1 ILE 46 2HG1 ILE 46 -0.320 -5.178 -0.495 111 2HG1 ILE 46 1HG1 ILE 46 -0.980 -3.666 -1.121 112 1HG2 ILE 46 1HG2 ILE 46 -1.399 -6.435 1.088 113 2HG2 ILE 46 2HG2 ILE 46 -3.161 -6.469 1.160 114 3HG2 ILE 46 3HG2 ILE 46 -2.260 -5.323 2.154 115 1HD1 ILE 46 1HD1 ILE 46 -1.150 -3.316 1.617 116 2HD1 ILE 46 2HD1 ILE 46 0.130 -2.673 0.588 117 3HD1 ILE 46 3HD1 ILE 46 0.363 -4.203 1.434 118 H TYR 47 H TYR 47 -5.089 -4.034 -0.894 119 HA TYR 47 HA TYR 47 -6.807 -5.912 0.438 120 1HB TYR 47 2HB TYR 47 -7.295 -3.397 -1.186 121 2HB TYR 47 1HB TYR 47 -8.545 -4.202 -0.237 122 HD1 TYR 47 1HD TYR 47 -5.715 -1.959 -0.160 123 HD2 TYR 47 2HD TYR 47 -8.176 -4.511 2.262 124 HE1 TYR 47 1HE TYR 47 -4.912 -0.797 1.878 125 HE2 TYR 47 2HE TYR 47 -7.375 -3.349 4.302 126 HH TYR 47 HH TYR 47 -5.983 -0.453 4.338 127 H GLU 48 H GLU 48 -6.177 -5.200 -2.953 128 HA GLU 48 HA GLU 48 -8.457 -6.567 -4.064 129 1HB GLU 48 2HB GLU 48 -5.689 -5.864 -5.086 130 2HB GLU 48 1HB GLU 48 -6.960 -6.523 -6.116 131 1HG GLU 48 2HG GLU 48 -8.426 -4.624 -5.514 132 2HG GLU 48 1HG GLU 48 -7.146 -3.964 -4.495 133 H THR 49 H THR 49 -5.373 -7.642 -2.810 134 HA THR 49 HA THR 49 -5.133 -10.167 -4.110 135 HB THR 49 HB THR 49 -4.399 -9.367 -1.274 136 HG1 THR 49 1HG THR 49 -2.754 -8.320 -2.120 137 1HG2 THR 49 1HG2 THR 49 -2.602 -11.090 -2.830 138 2HG2 THR 49 2HG2 THR 49 -4.173 -11.822 -2.505 139 3HG2 THR 49 3HG2 THR 49 -3.167 -11.263 -1.168 140 H TYR 50 H TYR 50 -7.014 -9.145 -1.282 141 HA TYR 50 HA TYR 50 -7.810 -11.758 -0.393 142 1HB TYR 50 2HB TYR 50 -9.117 -9.025 -0.186 143 2HB TYR 50 1HB TYR 50 -9.566 -10.426 0.785 144 HD1 TYR 50 1HD TYR 50 -7.935 -11.413 2.395 145 HD2 TYR 50 2HD TYR 50 -7.123 -7.763 0.279 146 HE1 TYR 50 1HE TYR 50 -6.113 -10.891 3.994 147 HE2 TYR 50 2HE TYR 50 -5.301 -7.242 1.879 148 HH TYR 50 HH TYR 50 -4.917 -8.866 4.819 149 H GLY 51 H GLY 51 -9.068 -9.563 -2.861 150 1HA GLY 51 1HA GLY 51 -10.328 -10.412 -4.763 151 2HA GLY 51 2HA GLY 51 -10.898 -11.737 -3.748 152 1HN NH2 52 1H GLY 51 -10.947 -8.639 -2.209 153 2HN NH2 52 2H GLY 51 -12.612 -8.346 -2.365 Start of MODEL 4 1 1H ACE 33 1H ACE 33 -1.051 18.447 -1.905 2 2H ACE 33 2H ACE 33 -1.874 16.932 -1.531 3 3H ACE 33 3H ACE 33 -1.545 17.367 -3.208 4 H PHE 34 H PHE 34 -0.128 16.173 -0.226 5 HA PHE 34 HA PHE 34 2.614 16.087 -1.061 6 1HB PHE 34 2HB PHE 34 0.847 14.870 1.000 7 2HB PHE 34 1HB PHE 34 2.369 14.034 0.690 8 HD1 PHE 34 1HD PHE 34 1.078 16.114 2.964 9 HD2 PHE 34 2HD PHE 34 4.253 16.142 0.072 10 HE1 PHE 34 1HE PHE 34 2.284 17.816 4.305 11 HE2 PHE 34 2HE PHE 34 5.460 17.844 1.412 12 HZ PHE 34 HZ PHE 34 4.475 18.681 3.530 13 HA PRO 35 HA PRO 35 2.417 12.916 -4.108 14 1HB PRO 35 2HB PRO 35 4.951 11.913 -3.892 15 2HB PRO 35 1HB PRO 35 4.587 13.441 -4.716 16 1HG PRO 35 2HG PRO 35 5.665 12.961 -1.982 17 2HG PRO 35 1HG PRO 35 6.082 14.220 -3.154 18 1HD PRO 35 2HD PRO 35 4.446 14.622 -1.000 19 2HD PRO 35 1HD PRO 35 4.360 15.571 -2.497 20 H ARG 36 H ARG 36 3.040 12.443 -0.760 21 HA ARG 36 HA ARG 36 3.398 9.605 -0.656 22 1HB ARG 36 2HB ARG 36 3.840 11.105 1.216 23 2HB ARG 36 1HB ARG 36 2.149 11.599 1.261 24 1HG ARG 36 2HG ARG 36 2.872 9.814 2.964 25 2HG ARG 36 1HG ARG 36 1.433 9.458 2.010 26 1HD ARG 36 2HD ARG 36 2.759 8.070 0.473 27 2HD ARG 36 1HD ARG 36 4.240 8.474 1.364 28 HE ARG 36 HE ARG 36 2.151 6.624 2.258 29 1HH1 ARG 36 1HH1 ARG 36 5.233 6.674 2.721 30 2HH1 ARG 36 2HH1 ARG 36 5.272 6.864 4.441 31 1HH2 ARG 36 1HH2 ARG 36 1.939 7.791 4.680 32 2HH2 ARG 36 2HH2 ARG 36 3.408 7.497 5.551 33 H ILE 37 H ILE 37 0.532 11.619 -1.041 34 HA ILE 37 HA ILE 37 -1.538 9.866 -0.307 35 HB ILE 37 HB ILE 37 -1.285 11.745 -2.685 36 1HG1 ILE 37 2HG1 ILE 37 -2.458 12.205 0.073 37 2HG1 ILE 37 1HG1 ILE 37 -0.849 12.731 -0.421 38 1HG2 ILE 37 1HG2 ILE 37 -3.838 10.944 -1.291 39 2HG2 ILE 37 2HG2 ILE 37 -3.216 10.025 -2.661 40 3HG2 ILE 37 3HG2 ILE 37 -3.643 11.725 -2.860 41 1HD1 ILE 37 1HD1 ILE 37 -3.155 13.481 -2.167 42 2HD1 ILE 37 2HD1 ILE 37 -1.668 14.369 -1.830 43 3HD1 ILE 37 3HD1 ILE 37 -2.969 14.343 -0.639 44 H TRP 38 H TRP 38 0.715 9.672 -2.958 45 HA TRP 38 HA TRP 38 -0.778 7.832 -4.619 46 1HB TRP 38 2HB TRP 38 2.120 8.641 -4.306 47 2HB TRP 38 1HB TRP 38 1.616 7.449 -5.506 48 HD1 TRP 38 HD TRP 38 1.953 11.087 -5.006 49 HE1 TRP 38 1HE TRP 38 0.784 12.381 -6.907 50 HE3 TRP 38 3HE TRP 38 -0.710 7.293 -7.146 51 HZ2 TRP 38 2HZ TRP 38 -1.039 11.871 -9.052 52 HZ3 TRP 38 3HZ TRP 38 -2.152 7.723 -9.114 53 HH2 TRP 38 HH TRP 38 -2.320 10.005 -10.069 54 H LEU 39 H LEU 39 1.467 7.477 -1.898 55 HA LEU 39 HA LEU 39 1.832 4.621 -2.136 56 1HB LEU 39 2HB LEU 39 3.241 6.291 -0.858 57 2HB LEU 39 1HB LEU 39 1.936 6.393 0.325 58 HG LEU 39 HG LEU 39 2.109 3.886 0.597 59 1HD1 LEU 39 1HD1 LEU 39 4.401 4.395 -1.286 60 2HD1 LEU 39 2HD1 LEU 39 3.183 3.121 -1.344 61 3HD1 LEU 39 3HD1 LEU 39 4.473 3.055 -0.142 62 1HD2 LEU 39 1HD2 LEU 39 4.527 4.138 1.687 63 2HD2 LEU 39 2HD2 LEU 39 3.128 4.967 2.372 64 3HD2 LEU 39 3HD2 LEU 39 4.250 5.842 1.329 65 H HIS 40 H HIS 40 -0.531 6.694 -0.524 66 HA HIS 40 HA HIS 40 -1.831 4.709 1.069 67 1HB HIS 40 2HB HIS 40 -2.068 7.184 1.254 68 2HB HIS 40 1HB HIS 40 -2.932 7.197 -0.283 69 HD1 HIS 40 1HD HIS 40 -3.232 5.378 3.070 70 HD2 HIS 40 2HD HIS 40 -5.655 6.982 0.081 71 HE1 HIS 40 1HE HIS 40 -5.624 5.066 3.842 72 H ASN 41 H ASN 41 -2.370 5.808 -2.267 73 HA ASN 41 HA ASN 41 -4.700 4.223 -2.806 74 1HB ASN 41 1HB ASN 41 -2.472 5.261 -4.593 75 2HB ASN 41 2HB ASN 41 -4.037 4.686 -5.168 76 1HD2 ASN 41 1HD2 ASN 41 -5.793 5.816 -3.294 77 2HD2 ASN 41 2HD2 ASN 41 -5.696 7.509 -3.368 78 H LEU 42 H LEU 42 -1.237 3.537 -2.917 79 HA LEU 42 HA LEU 42 -1.335 1.074 -4.377 80 1HB LEU 42 2HB LEU 42 0.671 2.487 -3.835 81 2HB LEU 42 1HB LEU 42 0.543 1.955 -2.160 82 HG LEU 42 HG LEU 42 1.022 -0.309 -2.736 83 1HD1 LEU 42 1HD2 LEU 42 0.220 0.609 -5.463 84 2HD1 LEU 42 2HD2 LEU 42 -0.177 -0.890 -4.621 85 3HD1 LEU 42 3HD2 LEU 42 1.414 -0.686 -5.356 86 1HD2 LEU 42 1HD1 LEU 42 2.848 1.643 -3.117 87 2HD2 LEU 42 2HD1 LEU 42 2.834 0.944 -4.737 88 3HD2 LEU 42 3HD1 LEU 42 3.223 -0.065 -3.345 89 H GLY 43 H GLY 43 -1.842 1.865 -0.962 90 1HA GLY 43 1HA GLY 43 -1.741 -0.754 0.124 91 2HA GLY 43 2HA GLY 43 -2.710 0.563 0.788 92 H GLN 44 H GLN 44 -4.288 0.944 -1.623 93 HA GLN 44 HA GLN 44 -6.451 -0.853 -1.140 94 1HB GLN 44 2HB GLN 44 -6.477 1.433 -2.219 95 2HB GLN 44 1HB GLN 44 -5.792 0.695 -3.668 96 1HG GLN 44 2HG GLN 44 -7.738 -0.812 -3.826 97 2HG GLN 44 1HG GLN 44 -8.420 -0.090 -2.368 98 1HE2 GLN 44 1HE2 GLN 44 -10.013 0.110 -4.599 99 2HE2 GLN 44 2HE2 GLN 44 -9.983 1.685 -5.231 100 H HIS 45 H HIS 45 -3.755 -0.964 -3.444 101 HA HIS 45 HA HIS 45 -4.664 -3.080 -5.112 102 1HB HIS 45 2HB HIS 45 -2.678 -1.596 -5.456 103 2HB HIS 45 1HB HIS 45 -1.854 -2.445 -4.148 104 HD1 HIS 45 1HD HIS 45 -3.619 -3.369 -7.412 105 HD2 HIS 45 2HD HIS 45 -0.392 -4.593 -5.073 106 HE1 HIS 45 1HE HIS 45 -2.501 -5.261 -8.669 107 H ILE 46 H ILE 46 -2.962 -3.119 -1.989 108 HA ILE 46 HA ILE 46 -2.484 -5.926 -1.807 109 HB ILE 46 HB ILE 46 -3.098 -3.848 0.321 110 1HG1 ILE 46 2HG1 ILE 46 -0.432 -4.799 -0.764 111 2HG1 ILE 46 1HG1 ILE 46 -1.218 -3.295 -1.246 112 1HG2 ILE 46 1HG2 ILE 46 -2.149 -6.677 0.402 113 2HG2 ILE 46 2HG2 ILE 46 -3.155 -5.797 1.553 114 3HG2 ILE 46 3HG2 ILE 46 -1.411 -5.536 1.527 115 1HD1 ILE 46 1HD1 ILE 46 -0.664 -3.944 1.653 116 2HD1 ILE 46 2HD1 ILE 46 -1.031 -2.373 0.936 117 3HD1 ILE 46 3HD1 ILE 46 0.531 -3.137 0.637 118 H TYR 47 H TYR 47 -5.303 -3.944 -1.005 119 HA TYR 47 HA TYR 47 -6.859 -5.933 0.331 120 1HB TYR 47 2HB TYR 47 -7.264 -3.470 0.277 121 2HB TYR 47 1HB TYR 47 -7.720 -3.606 -1.421 122 HD1 TYR 47 1HD TYR 47 -9.820 -4.632 -2.090 123 HD2 TYR 47 2HD TYR 47 -8.678 -4.433 2.045 124 HE1 TYR 47 1HE TYR 47 -12.128 -5.248 -1.423 125 HE2 TYR 47 2HE TYR 47 -10.985 -5.049 2.712 126 HH TYR 47 HH TYR 47 -12.931 -6.167 1.775 127 H GLU 48 H GLU 48 -6.378 -5.196 -3.092 128 HA GLU 48 HA GLU 48 -8.505 -6.867 -4.107 129 1HB GLU 48 2HB GLU 48 -5.908 -5.818 -5.276 130 2HB GLU 48 1HB GLU 48 -7.174 -6.591 -6.230 131 1HG GLU 48 2HG GLU 48 -7.551 -4.113 -4.520 132 2HG GLU 48 1HG GLU 48 -7.361 -4.112 -6.273 133 H THR 49 H THR 49 -5.219 -7.468 -3.045 134 HA THR 49 HA THR 49 -4.700 -9.947 -4.348 135 HB THR 49 HB THR 49 -3.909 -9.003 -1.572 136 HG1 THR 49 1HG THR 49 -2.269 -8.680 -3.785 137 1HG2 THR 49 1HG2 THR 49 -2.081 -10.558 -3.318 138 2HG2 THR 49 2HG2 THR 49 -3.446 -11.442 -2.637 139 3HG2 THR 49 3HG2 THR 49 -2.300 -10.630 -1.570 140 H TYR 50 H TYR 50 -6.545 -9.170 -1.424 141 HA TYR 50 HA TYR 50 -6.882 -11.868 -0.477 142 1HB TYR 50 2HB TYR 50 -8.532 -9.337 -0.167 143 2HB TYR 50 1HB TYR 50 -8.735 -10.787 0.817 144 HD1 TYR 50 1HD TYR 50 -6.877 -11.562 2.302 145 HD2 TYR 50 2HD TYR 50 -6.712 -7.818 0.202 146 HE1 TYR 50 1HE TYR 50 -5.045 -10.806 3.793 147 HE2 TYR 50 2HE TYR 50 -4.880 -7.063 1.694 148 HH TYR 50 HH TYR 50 -3.645 -9.169 4.298 149 H GLY 51 H GLY 51 -8.580 -9.901 -2.865 150 1HA GLY 51 2HA GLY 51 -9.805 -11.004 -4.680 151 2HA GLY 51 1HA GLY 51 -10.215 -12.299 -3.556 152 1HN NH2 52 1H GLY 51 -10.493 -9.302 -1.989 153 2HN NH2 52 2H GLY 51 -12.166 -9.078 -2.174 Start of MODEL 5 1 1H ACE 33 1H ACE 33 2.867 11.370 -7.552 2 2H ACE 33 2H ACE 33 1.768 10.799 -6.297 3 3H ACE 33 3H ACE 33 3.246 9.903 -6.649 4 H PHE 34 H PHE 34 3.643 13.288 -6.765 5 HA PHE 34 HA PHE 34 5.655 13.527 -4.872 6 1HB PHE 34 2HB PHE 34 3.605 15.285 -6.099 7 2HB PHE 34 1HB PHE 34 4.388 15.926 -4.654 8 HD1 PHE 34 1HD PHE 34 5.215 14.204 -7.883 9 HD2 PHE 34 2HD PHE 34 6.467 16.984 -4.856 10 HE1 PHE 34 1HE PHE 34 7.235 14.746 -9.215 11 HE2 PHE 34 2HE PHE 34 8.487 17.525 -6.188 12 HZ PHE 34 HZ PHE 34 8.872 16.406 -8.368 13 HA PRO 35 HA PRO 35 2.505 14.691 -1.421 14 1HB PRO 35 2HB PRO 35 -0.074 13.853 -1.795 15 2HB PRO 35 1HB PRO 35 0.488 15.478 -2.227 16 1HG PRO 35 2HG PRO 35 0.055 13.093 -3.957 17 2HG PRO 35 1HG PRO 35 -0.304 14.796 -4.276 18 1HD PRO 35 2HD PRO 35 1.870 13.509 -5.284 19 2HD PRO 35 1HD PRO 35 1.842 15.251 -4.945 20 H ARG 36 H ARG 36 2.219 13.211 0.313 21 HA ARG 36 HA ARG 36 3.083 10.506 -0.083 22 1HB ARG 36 2HB ARG 36 3.436 11.674 1.998 23 2HB ARG 36 1HB ARG 36 1.707 11.971 2.187 24 1HG ARG 36 2HG ARG 36 2.636 10.049 3.574 25 2HG ARG 36 1HG ARG 36 1.263 9.638 2.547 26 1HD ARG 36 2HD ARG 36 2.723 8.633 0.884 27 2HD ARG 36 1HD ARG 36 4.165 9.216 1.741 28 HE ARG 36 HE ARG 36 3.919 7.266 3.057 29 1HH1 ARG 36 1HH1 ARG 36 0.948 7.922 1.542 30 2HH1 ARG 36 2HH1 ARG 36 -0.010 7.049 2.692 31 1HH2 ARG 36 1HH2 ARG 36 2.651 6.408 4.819 32 2HH2 ARG 36 2HH2 ARG 36 0.954 6.192 4.547 33 H ILE 37 H ILE 37 -0.131 11.976 0.087 34 HA ILE 37 HA ILE 37 -1.776 9.771 0.605 35 HB ILE 37 HB ILE 37 -2.334 12.228 0.117 36 1HG1 ILE 37 2HG1 ILE 37 -4.074 10.291 -1.413 37 2HG1 ILE 37 1HG1 ILE 37 -3.977 10.260 0.347 38 1HG2 ILE 37 1HG2 ILE 37 -1.104 11.993 -2.177 39 2HG2 ILE 37 2HG2 ILE 37 -2.579 12.957 -2.102 40 3HG2 ILE 37 3HG2 ILE 37 -2.631 11.311 -2.735 41 1HD1 ILE 37 1HD1 ILE 37 -5.266 12.236 -1.437 42 2HD1 ILE 37 2HD1 ILE 37 -4.349 12.927 -0.098 43 3HD1 ILE 37 3HD1 ILE 37 -5.662 11.794 0.224 44 H TRP 38 H TRP 38 0.243 10.411 -2.155 45 HA TRP 38 HA TRP 38 -0.985 8.691 -4.089 46 1HB TRP 38 2HB TRP 38 0.759 10.421 -4.502 47 2HB TRP 38 1HB TRP 38 1.931 9.419 -3.644 48 HD1 TRP 38 HD TRP 38 3.229 7.760 -5.062 49 HE1 TRP 38 1HE TRP 38 2.965 6.745 -7.416 50 HE3 TRP 38 3HE TRP 38 -1.312 9.702 -6.356 51 HZ2 TRP 38 2HZ TRP 38 1.079 6.756 -9.565 52 HZ3 TRP 38 3HZ TRP 38 -2.318 9.186 -8.560 53 HH2 TRP 38 HH TRP 38 -1.129 7.716 -10.166 54 H LEU 39 H LEU 39 1.393 8.086 -1.502 55 HA LEU 39 HA LEU 39 2.004 5.368 -2.225 56 1HB LEU 39 2HB LEU 39 3.308 6.860 -0.710 57 2HB LEU 39 1HB LEU 39 2.002 6.764 0.471 58 HG LEU 39 HG LEU 39 2.296 4.226 0.382 59 1HD1 LEU 39 1HD1 LEU 39 4.156 5.025 -1.652 60 2HD1 LEU 39 2HD1 LEU 39 3.732 3.392 -1.139 61 3HD1 LEU 39 3HD1 LEU 39 5.052 4.250 -0.346 62 1HD2 LEU 39 1HD2 LEU 39 3.131 5.103 2.352 63 2HD2 LEU 39 2HD2 LEU 39 4.224 6.209 1.520 64 3HD2 LEU 39 3HD2 LEU 39 4.630 4.498 1.648 65 H HIS 40 H HIS 40 -0.621 6.863 -0.435 66 HA HIS 40 HA HIS 40 -1.614 4.526 0.908 67 1HB HIS 40 2HB HIS 40 -2.182 6.879 1.440 68 2HB HIS 40 1HB HIS 40 -3.019 7.020 -0.106 69 HD1 HIS 40 1HD HIS 40 -3.155 4.808 3.005 70 HD2 HIS 40 2HD HIS 40 -5.686 6.317 0.056 71 HE1 HIS 40 1HE HIS 40 -5.497 4.068 3.624 72 H ASN 41 H ASN 41 -2.062 5.799 -2.351 73 HA ASN 41 HA ASN 41 -4.349 4.297 -3.142 74 1HB ASN 41 2HB ASN 41 -3.167 6.216 -4.309 75 2HB ASN 41 1HB ASN 41 -1.939 5.057 -4.818 76 1HD2 ASN 41 1HD2 ASN 41 -2.696 5.576 -7.089 77 2HD2 ASN 41 2HD2 ASN 41 -4.081 4.796 -7.687 78 H LEU 42 H LEU 42 -0.890 3.454 -3.131 79 HA LEU 42 HA LEU 42 -1.087 0.980 -4.552 80 1HB LEU 42 2HB LEU 42 0.801 1.889 -2.354 81 2HB LEU 42 1HB LEU 42 1.113 0.576 -3.489 82 HG LEU 42 HG LEU 42 0.733 3.509 -4.163 83 1HD1 LEU 42 1HD1 LEU 42 3.090 2.607 -5.280 84 2HD1 LEU 42 2HD1 LEU 42 3.035 1.725 -3.752 85 3HD1 LEU 42 3HD1 LEU 42 2.967 3.488 -3.757 86 1HD2 LEU 42 1HD2 LEU 42 -0.161 2.628 -6.075 87 2HD2 LEU 42 2HD2 LEU 42 0.543 1.036 -5.791 88 3HD2 LEU 42 3HD2 LEU 42 1.529 2.327 -6.475 89 H GLY 43 H GLY 43 -1.550 1.784 -1.126 90 1HA GLY 43 1HA GLY 43 -1.548 -0.838 -0.058 91 2HA GLY 43 2HA GLY 43 -2.452 0.511 0.626 92 H GLN 44 H GLN 44 -4.067 0.934 -1.775 93 HA GLN 44 HA GLN 44 -6.276 -0.781 -1.208 94 1HB GLN 44 1HB GLN 44 -5.551 0.860 -3.659 95 2HB GLN 44 2HB GLN 44 -7.163 0.234 -3.309 96 1HG GLN 44 2HG GLN 44 -7.259 1.535 -1.243 97 2HG GLN 44 1HG GLN 44 -5.604 2.092 -1.486 98 1HE2 GLN 44 1HE2 GLN 44 -7.764 3.958 -1.293 99 2HE2 GLN 44 2HE2 GLN 44 -7.974 4.698 -2.806 100 H HIS 45 H HIS 45 -3.544 -1.147 -3.393 101 HA HIS 45 HA HIS 45 -4.611 -3.132 -5.147 102 1HB HIS 45 2HB HIS 45 -2.485 -1.857 -5.424 103 2HB HIS 45 1HB HIS 45 -1.789 -2.767 -4.082 104 HD1 HIS 45 1HD HIS 45 -1.090 -5.198 -4.518 105 HD2 HIS 45 2HD HIS 45 -2.911 -3.410 -7.814 106 HE1 HIS 45 1HE HIS 45 -0.741 -6.772 -6.471 107 H ILE 46 H ILE 46 -3.028 -3.389 -1.964 108 HA ILE 46 HA ILE 46 -2.860 -6.244 -1.860 109 HB ILE 46 HB ILE 46 -1.797 -4.416 -0.395 110 1HG1 ILE 46 2HG1 ILE 46 -2.015 -5.911 1.696 111 2HG1 ILE 46 1HG1 ILE 46 -3.070 -6.922 0.709 112 1HG2 ILE 46 1HG2 ILE 46 -3.987 -4.688 1.549 113 2HG2 ILE 46 2HG2 ILE 46 -4.433 -3.773 0.110 114 3HG2 ILE 46 3HG2 ILE 46 -3.062 -3.257 1.092 115 1HD1 ILE 46 1HD1 ILE 46 -1.211 -7.915 -0.098 116 2HD1 ILE 46 2HD1 ILE 46 -0.171 -6.720 0.679 117 3HD1 ILE 46 3HD1 ILE 46 -0.844 -6.398 -0.919 118 H TYR 47 H TYR 47 -5.544 -4.077 -1.587 119 HA TYR 47 HA TYR 47 -7.289 -5.713 0.026 120 1HB TYR 47 2HB TYR 47 -7.511 -3.269 -0.403 121 2HB TYR 47 1HB TYR 47 -7.877 -3.619 -2.093 122 HD1 TYR 47 1HD TYR 47 -10.011 -4.564 -2.756 123 HD2 TYR 47 2HD TYR 47 -9.095 -3.886 1.385 124 HE1 TYR 47 1HE TYR 47 -12.395 -4.917 -2.171 125 HE2 TYR 47 2HE TYR 47 -11.480 -4.237 1.970 126 HH TYR 47 HH TYR 47 -13.801 -5.375 -0.403 127 H GLU 48 H GLU 48 -6.591 -5.534 -3.430 128 HA GLU 48 HA GLU 48 -8.772 -7.324 -4.208 129 1HB GLU 48 2HB GLU 48 -6.297 -6.268 -5.613 130 2HB GLU 48 1HB GLU 48 -7.608 -7.132 -6.415 131 1HG GLU 48 2HG GLU 48 -9.202 -5.393 -5.668 132 2HG GLU 48 1HG GLU 48 -7.882 -4.525 -4.886 133 H THR 49 H THR 49 -5.616 -7.751 -2.920 134 HA THR 49 HA THR 49 -4.931 -10.248 -4.222 135 HB THR 49 HB THR 49 -4.063 -9.056 -1.568 136 HG1 THR 49 1HG THR 49 -2.648 -8.845 -3.974 137 1HG2 THR 49 1HG2 THR 49 -2.867 -11.144 -3.400 138 2HG2 THR 49 2HG2 THR 49 -3.328 -11.332 -1.708 139 3HG2 THR 49 3HG2 THR 49 -1.941 -10.330 -2.139 140 H TYR 50 H TYR 50 -6.430 -9.451 -1.065 141 HA TYR 50 HA TYR 50 -6.726 -12.271 -0.342 142 1HB TYR 50 1HB TYR 50 -7.469 -11.386 1.701 143 2HB TYR 50 2HB TYR 50 -6.426 -10.099 1.103 144 HD1 TYR 50 1HD TYR 50 -9.952 -11.199 1.455 145 HD2 TYR 50 2HD TYR 50 -7.312 -7.956 0.471 146 HE1 TYR 50 1HE TYR 50 -11.867 -9.625 1.509 147 HE2 TYR 50 2HE TYR 50 -9.227 -6.382 0.525 148 HH TYR 50 HH TYR 50 -12.104 -6.974 0.166 149 H GLY 51 H GLY 51 -8.614 -9.921 -2.083 150 1HA GLY 51 1HA GLY 51 -10.396 -11.192 -3.480 151 2HA GLY 51 2HA GLY 51 -11.017 -11.686 -1.905 152 1HN NH2 52 1H GLY 51 -13.049 -10.496 -2.550 153 2HN NH2 52 2H GLY 51 -13.109 -8.811 -2.367 Start of MODEL 6 1 1H ACE 33 1H ACE 33 4.963 14.834 3.593 2 2H ACE 33 2H ACE 33 5.353 13.404 2.638 3 3H ACE 33 3H ACE 33 4.413 13.244 4.121 4 H PHE 34 H PHE 34 3.545 16.021 2.380 5 HA PHE 34 HA PHE 34 0.866 15.407 1.986 6 1HB PHE 34 2HB PHE 34 2.256 17.563 1.600 7 2HB PHE 34 1HB PHE 34 2.479 16.953 -0.040 8 HD1 PHE 34 1HD PHE 34 0.438 18.973 1.959 9 HD2 PHE 34 2HD PHE 34 0.198 15.996 -1.128 10 HE1 PHE 34 1HE PHE 34 -1.821 19.790 1.345 11 HE2 PHE 34 2HE PHE 34 -2.061 16.813 -1.742 12 HZ PHE 34 HZ PHE 34 -3.070 18.710 -0.506 13 HA PRO 35 HA PRO 35 1.822 13.714 -2.373 14 1HB PRO 35 2HB PRO 35 4.347 12.781 -2.860 15 2HB PRO 35 1HB PRO 35 3.829 14.432 -3.247 16 1HG PRO 35 2HG PRO 35 5.396 13.426 -0.923 17 2HG PRO 35 1HG PRO 35 5.608 14.907 -1.867 18 1HD PRO 35 2HD PRO 35 4.418 14.846 0.572 19 2HD PRO 35 1HD PRO 35 4.015 16.044 -0.672 20 H ARG 36 H ARG 36 2.744 12.515 0.658 21 HA ARG 36 HA ARG 36 3.259 9.753 0.046 22 1HB ARG 36 2HB ARG 36 3.787 10.812 2.195 23 2HB ARG 36 1HB ARG 36 2.075 11.123 2.483 24 1HG ARG 36 2HG ARG 36 3.097 9.045 3.621 25 2HG ARG 36 1HG ARG 36 1.581 8.823 2.749 26 1HD ARG 36 2HD ARG 36 2.901 8.065 0.747 27 2HD ARG 36 1HD ARG 36 4.369 8.151 1.741 28 HE ARG 36 HE ARG 36 2.017 6.434 2.471 29 1HH1 ARG 36 1HH1 ARG 36 4.922 7.354 3.715 30 2HH1 ARG 36 2HH1 ARG 36 5.621 5.771 3.804 31 1HH2 ARG 36 1HH2 ARG 36 3.107 4.267 1.948 32 2HH2 ARG 36 2HH2 ARG 36 4.593 4.023 2.804 33 H ILE 37 H ILE 37 0.298 11.636 0.362 34 HA ILE 37 HA ILE 37 -1.638 9.648 0.797 35 HB ILE 37 HB ILE 37 -3.135 11.205 -0.297 36 1HG1 ILE 37 2HG1 ILE 37 -0.686 12.501 -1.523 37 2HG1 ILE 37 1HG1 ILE 37 -1.731 11.371 -2.385 38 1HG2 ILE 37 1HG2 ILE 37 -1.403 13.359 0.478 39 2HG2 ILE 37 2HG2 ILE 37 -1.158 12.011 1.588 40 3HG2 ILE 37 3HG2 ILE 37 -2.772 12.684 1.360 41 1HD1 ILE 37 1HD1 ILE 37 -3.674 12.911 -1.792 42 2HD1 ILE 37 2HD1 ILE 37 -2.513 13.566 -2.946 43 3HD1 ILE 37 3HD1 ILE 37 -2.468 14.084 -1.261 44 H TRP 38 H TRP 38 0.420 10.180 -1.951 45 HA TRP 38 HA TRP 38 -1.144 8.696 -3.895 46 1HB TRP 38 2HB TRP 38 1.729 9.611 -3.639 47 2HB TRP 38 1HB TRP 38 1.154 8.725 -5.052 48 HD1 TRP 38 HD TRP 38 1.359 12.134 -3.649 49 HE1 TRP 38 1HE TRP 38 -0.046 13.779 -5.051 50 HE3 TRP 38 3HE TRP 38 -1.287 8.826 -6.498 51 HZ2 TRP 38 2HZ TRP 38 -2.029 13.701 -7.111 52 HZ3 TRP 38 3HZ TRP 38 -2.926 9.636 -8.170 53 HH2 TRP 38 HH TRP 38 -3.301 12.067 -8.480 54 H LEU 39 H LEU 39 1.437 7.882 -1.586 55 HA LEU 39 HA LEU 39 1.863 5.185 -2.538 56 1HB LEU 39 2HB LEU 39 2.271 6.408 0.210 57 2HB LEU 39 1HB LEU 39 3.080 4.975 -0.421 58 HG LEU 39 HG LEU 39 3.332 7.807 -1.479 59 1HD1 LEU 39 1HD1 LEU 39 5.048 7.921 -0.023 60 2HD1 LEU 39 2HD1 LEU 39 5.827 6.601 -0.898 61 3HD1 LEU 39 3HD1 LEU 39 4.778 6.251 0.476 62 1HD2 LEU 39 1HD2 LEU 39 4.318 5.148 -2.526 63 2HD2 LEU 39 2HD2 LEU 39 5.094 6.669 -2.963 64 3HD2 LEU 39 3HD2 LEU 39 3.406 6.387 -3.388 65 H HIS 40 H HIS 40 -0.327 6.679 -0.206 66 HA HIS 40 HA HIS 40 -1.309 4.321 1.067 67 1HB HIS 40 2HB HIS 40 -2.460 7.055 0.452 68 2HB HIS 40 1HB HIS 40 -3.324 5.871 1.435 69 HD1 HIS 40 1HD HIS 40 -1.967 5.001 3.621 70 HD2 HIS 40 2HD HIS 40 -0.534 8.489 1.846 71 HE1 HIS 40 1HE HIS 40 -0.465 6.110 5.332 72 H ASN 41 H ASN 41 -2.129 5.893 -1.985 73 HA ASN 41 HA ASN 41 -4.541 4.476 -2.580 74 1HB ASN 41 1HB ASN 41 -2.341 5.639 -4.321 75 2HB ASN 41 2HB ASN 41 -3.923 5.144 -4.925 76 1HD2 ASN 41 1HD2 ASN 41 -3.035 7.877 -5.085 77 2HD2 ASN 41 2HD2 ASN 41 -4.011 8.812 -4.060 78 H LEU 42 H LEU 42 -1.123 3.656 -3.004 79 HA LEU 42 HA LEU 42 -1.447 1.366 -4.690 80 1HB LEU 42 2HB LEU 42 0.612 1.990 -2.546 81 2HB LEU 42 1HB LEU 42 0.825 0.852 -3.876 82 HG LEU 42 HG LEU 42 0.393 3.845 -4.115 83 1HD1 LEU 42 1HD1 LEU 42 2.734 2.125 -3.962 84 2HD1 LEU 42 2HD1 LEU 42 2.642 3.886 -3.944 85 3HD1 LEU 42 3HD1 LEU 42 2.697 3.022 -5.480 86 1HD2 LEU 42 1HD2 LEU 42 -0.695 3.028 -6.010 87 2HD2 LEU 42 2HD2 LEU 42 0.337 1.601 -6.109 88 3HD2 LEU 42 3HD2 LEU 42 0.961 3.176 -6.600 89 H GLY 43 H GLY 43 -1.754 1.828 -1.201 90 1HA GLY 43 1HA GLY 43 -1.629 -0.851 -0.323 91 2HA GLY 43 2HA GLY 43 -2.608 0.395 0.451 92 H GLN 44 H GLN 44 -4.099 0.808 -2.145 93 HA GLN 44 HA GLN 44 -6.339 -0.878 -1.641 94 1HB GLN 44 2HB GLN 44 -5.419 0.629 -4.111 95 2HB GLN 44 1HB GLN 44 -7.044 -0.021 -3.896 96 1HG GLN 44 2HG GLN 44 -7.349 1.368 -1.889 97 2HG GLN 44 1HG GLN 44 -5.710 1.996 -2.062 98 1HE2 GLN 44 1HE2 GLN 44 -7.905 3.790 -2.117 99 2HE2 GLN 44 2HE2 GLN 44 -8.075 4.409 -3.689 100 H HIS 45 H HIS 45 -3.551 -1.264 -3.801 101 HA HIS 45 HA HIS 45 -4.479 -3.456 -5.359 102 1HB HIS 45 2HB HIS 45 -1.746 -2.644 -4.323 103 2HB HIS 45 1HB HIS 45 -1.984 -3.902 -5.536 104 HD1 HIS 45 1HD HIS 45 -2.427 -0.189 -5.002 105 HD2 HIS 45 2HD HIS 45 -2.604 -2.952 -8.117 106 HE1 HIS 45 1HE HIS 45 -2.603 1.156 -7.141 107 H ILE 46 H ILE 46 -2.966 -3.334 -2.147 108 HA ILE 46 HA ILE 46 -2.614 -6.139 -1.741 109 HB ILE 46 HB ILE 46 -3.224 -3.858 0.169 110 1HG1 ILE 46 2HG1 ILE 46 -0.570 -5.098 -0.607 111 2HG1 ILE 46 1HG1 ILE 46 -1.203 -3.609 -1.311 112 1HG2 ILE 46 1HG2 ILE 46 -3.407 -5.539 1.681 113 2HG2 ILE 46 2HG2 ILE 46 -1.658 -5.683 1.512 114 3HG2 ILE 46 3HG2 ILE 46 -2.724 -6.729 0.574 115 1HD1 ILE 46 1HD1 ILE 46 0.025 -4.062 1.321 116 2HD1 ILE 46 2HD1 ILE 46 -1.486 -3.157 1.399 117 3HD1 ILE 46 3HD1 ILE 46 -0.153 -2.564 0.408 118 H TYR 47 H TYR 47 -5.385 -3.996 -1.287 119 HA TYR 47 HA TYR 47 -7.103 -5.765 0.141 120 1HB TYR 47 2HB TYR 47 -7.417 -3.324 -0.207 121 2HB TYR 47 1HB TYR 47 -7.734 -3.621 -1.916 122 HD1 TYR 47 1HD TYR 47 -9.816 -4.633 -2.659 123 HD2 TYR 47 2HD TYR 47 -9.012 -4.053 1.521 124 HE1 TYR 47 1HE TYR 47 -12.197 -5.093 -2.137 125 HE2 TYR 47 2HE TYR 47 -11.393 -4.514 2.042 126 HH TYR 47 HH TYR 47 -13.398 -6.042 0.277 127 H GLU 48 H GLU 48 -6.361 -5.473 -3.299 128 HA GLU 48 HA GLU 48 -8.501 -7.169 -4.252 129 1HB GLU 48 2HB GLU 48 -5.798 -6.354 -5.366 130 2HB GLU 48 1HB GLU 48 -7.038 -7.189 -6.303 131 1HG GLU 48 2HG GLU 48 -8.615 -5.333 -5.854 132 2HG GLU 48 1HG GLU 48 -7.357 -4.495 -4.945 133 H THR 49 H THR 49 -5.301 -7.762 -2.941 134 HA THR 49 HA THR 49 -4.856 -10.406 -3.923 135 HB THR 49 HB THR 49 -4.079 -9.150 -1.270 136 HG1 THR 49 1HG THR 49 -2.685 -9.143 -3.734 137 1HG2 THR 49 1HG2 THR 49 -2.027 -10.758 -2.350 138 2HG2 THR 49 2HG2 THR 49 -3.513 -11.695 -2.507 139 3HG2 THR 49 3HG2 THR 49 -3.010 -11.096 -0.926 140 H TYR 50 H TYR 50 -6.681 -9.196 -1.126 141 HA TYR 50 HA TYR 50 -7.175 -11.747 0.108 142 1HB TYR 50 1HB TYR 50 -8.731 -9.139 0.110 143 2HB TYR 50 2HB TYR 50 -8.943 -10.444 1.276 144 HD1 TYR 50 1HD TYR 50 -6.877 -7.624 0.251 145 HD2 TYR 50 2HD TYR 50 -7.071 -11.063 2.817 146 HE1 TYR 50 1HE TYR 50 -5.001 -6.723 1.601 147 HE2 TYR 50 2HE TYR 50 -5.195 -10.162 4.166 148 HH TYR 50 HH TYR 50 -3.227 -8.534 3.719 149 H GLY 51 H GLY 51 -8.770 -9.968 -2.495 150 1HA GLY 51 1HA GLY 51 -10.947 -11.984 -2.593 151 2HA GLY 51 2HA GLY 51 -10.907 -10.473 -3.502 152 1HN NH2 52 1H GLY 51 -9.061 -10.393 -5.226 153 2HN NH2 52 2H GLY 51 -8.749 -11.832 -6.073 Start of MODEL 7 1 1H ACE 33 1H ACE 33 -1.895 17.802 -0.955 2 2H ACE 33 2H ACE 33 -2.359 16.413 -1.939 3 3H ACE 33 3H ACE 33 -1.602 17.814 -2.694 4 H PHE 34 H PHE 34 -0.740 15.968 0.245 5 HA PHE 34 HA PHE 34 2.080 16.097 -0.244 6 1HB PHE 34 2HB PHE 34 0.176 14.627 1.527 7 2HB PHE 34 1HB PHE 34 1.824 14.008 1.422 8 HD1 PHE 34 1HD PHE 34 0.535 17.519 1.246 9 HD2 PHE 34 2HD PHE 34 2.905 14.657 3.402 10 HE1 PHE 34 1HE PHE 34 1.308 19.311 2.777 11 HE2 PHE 34 2HE PHE 34 3.678 16.449 4.932 12 HZ PHE 34 HZ PHE 34 2.878 18.776 4.619 13 HA PRO 35 HA PRO 35 2.512 13.078 -3.420 14 1HB PRO 35 2HB PRO 35 5.040 12.195 -2.866 15 2HB PRO 35 1HB PRO 35 4.713 13.740 -3.675 16 1HG PRO 35 2HG PRO 35 5.392 13.191 -0.827 17 2HG PRO 35 1HG PRO 35 5.922 14.513 -1.877 18 1HD PRO 35 2HD PRO 35 3.964 14.768 0.008 19 2HD PRO 35 1HD PRO 35 4.043 15.755 -1.466 20 H ARG 36 H ARG 36 2.804 12.445 -0.018 21 HA ARG 36 HA ARG 36 3.193 9.599 -0.089 22 1HB ARG 36 2HB ARG 36 3.558 10.893 1.916 23 2HB ARG 36 1HB ARG 36 1.905 11.506 1.883 24 1HG ARG 36 2HG ARG 36 2.365 9.583 3.516 25 2HG ARG 36 1HG ARG 36 0.998 9.363 2.425 26 1HD ARG 36 2HD ARG 36 2.289 7.302 2.416 27 2HD ARG 36 1HD ARG 36 2.583 8.112 0.866 28 HE ARG 36 HE ARG 36 4.495 7.947 3.129 29 1HH1 ARG 36 1HH2 ARG 36 4.750 7.456 0.024 30 2HH1 ARG 36 2HH2 ARG 36 5.838 8.744 -0.372 31 1HH2 ARG 36 1HH1 ARG 36 5.412 10.394 2.645 32 2HH2 ARG 36 2HH1 ARG 36 6.212 10.406 1.110 33 H ILE 37 H ILE 37 0.357 11.635 -0.524 34 HA ILE 37 HA ILE 37 -1.757 9.863 0.016 35 HB ILE 37 HB ILE 37 -1.367 11.841 -2.261 36 1HG1 ILE 37 2HG1 ILE 37 -2.718 12.204 0.430 37 2HG1 ILE 37 1HG1 ILE 37 -1.059 12.702 0.089 38 1HG2 ILE 37 1HG2 ILE 37 -4.028 11.140 -1.069 39 2HG2 ILE 37 2HG2 ILE 37 -3.330 10.069 -2.285 40 3HG2 ILE 37 3HG2 ILE 37 -3.652 11.758 -2.678 41 1HD1 ILE 37 1HD1 ILE 37 -3.365 14.217 -0.363 42 2HD1 ILE 37 2HD1 ILE 37 -2.905 13.637 -1.963 43 3HD1 ILE 37 3HD1 ILE 37 -1.754 14.558 -0.995 44 H TRP 38 H TRP 38 0.596 9.828 -2.573 45 HA TRP 38 HA TRP 38 -0.802 8.023 -4.349 46 1HB TRP 38 2HB TRP 38 2.105 8.768 -3.905 47 2HB TRP 38 1HB TRP 38 1.563 7.750 -5.241 48 HD1 TRP 38 HD TRP 38 2.226 11.238 -4.472 49 HE1 TRP 38 1HE TRP 38 1.065 12.814 -6.150 50 HE3 TRP 38 3HE TRP 38 -1.002 7.951 -6.677 51 HZ2 TRP 38 2HZ TRP 38 -0.966 12.694 -8.163 52 HZ3 TRP 38 3HZ TRP 38 -2.535 8.708 -8.470 53 HH2 TRP 38 HH TRP 38 -2.523 11.072 -9.216 54 H LEU 39 H LEU 39 1.277 7.618 -1.527 55 HA LEU 39 HA LEU 39 1.764 4.783 -1.849 56 1HB LEU 39 2HB LEU 39 3.058 6.424 -0.439 57 2HB LEU 39 1HB LEU 39 1.675 6.503 0.652 58 HG LEU 39 HG LEU 39 1.863 3.952 0.825 59 1HD1 LEU 39 1HD1 LEU 39 4.259 4.651 -0.808 60 2HD1 LEU 39 2HD1 LEU 39 3.267 3.192 -0.835 61 3HD1 LEU 39 3HD1 LEU 39 4.464 3.421 0.440 62 1HD2 LEU 39 1HD2 LEU 39 2.527 5.267 2.704 63 2HD2 LEU 39 2HD2 LEU 39 3.980 5.838 1.883 64 3HD2 LEU 39 3HD2 LEU 39 3.865 4.157 2.407 65 H HIS 40 H HIS 40 -0.812 6.729 -0.462 66 HA HIS 40 HA HIS 40 -2.116 4.653 1.050 67 1HB HIS 40 2HB HIS 40 -2.436 7.101 1.329 68 2HB HIS 40 1HB HIS 40 -3.188 7.174 -0.265 69 HD1 HIS 40 1HD HIS 40 -3.692 5.251 3.001 70 HD2 HIS 40 2HD HIS 40 -5.923 6.824 -0.149 71 HE1 HIS 40 1HE HIS 40 -6.124 4.838 3.571 72 H ASN 41 H ASN 41 -2.402 5.787 -2.297 73 HA ASN 41 HA ASN 41 -4.710 4.218 -3.008 74 1HB ASN 41 2HB ASN 41 -3.703 6.222 -4.193 75 2HB ASN 41 1HB ASN 41 -2.417 5.156 -4.759 76 1HD2 ASN 41 1HD2 ASN 41 -3.703 6.109 -6.864 77 2HD2 ASN 41 2HD2 ASN 41 -4.877 5.049 -7.480 78 H LEU 42 H LEU 42 -1.215 3.594 -3.090 79 HA LEU 42 HA LEU 42 -1.273 1.142 -4.557 80 1HB LEU 42 2HB LEU 42 0.714 2.560 -4.026 81 2HB LEU 42 1HB LEU 42 0.586 2.061 -2.339 82 HG LEU 42 HG LEU 42 0.765 -0.339 -3.152 83 1HD1 LEU 42 1HD1 LEU 42 1.800 -0.606 -5.417 84 2HD1 LEU 42 2HD1 LEU 42 1.509 1.109 -5.712 85 3HD1 LEU 42 3HD1 LEU 42 0.148 0.010 -5.484 86 1HD2 LEU 42 1HD2 LEU 42 3.010 -0.233 -2.786 87 2HD2 LEU 42 2HD2 LEU 42 2.705 1.480 -2.501 88 3HD2 LEU 42 3HD2 LEU 42 3.262 0.934 -4.083 89 H GLY 43 H GLY 43 -1.691 1.850 -1.099 90 1HA GLY 43 1HA GLY 43 -1.556 -0.783 -0.081 91 2HA GLY 43 2HA GLY 43 -2.528 0.503 0.632 92 H GLN 44 H GLN 44 -4.173 0.890 -1.748 93 HA GLN 44 HA GLN 44 -6.280 -0.970 -1.216 94 1HB GLN 44 2HB GLN 44 -5.675 0.825 -3.589 95 2HB GLN 44 1HB GLN 44 -7.239 0.070 -3.283 96 1HG GLN 44 2HG GLN 44 -7.416 1.248 -1.140 97 2HG GLN 44 1HG GLN 44 -5.818 1.957 -1.377 98 1HE2 GLN 44 1HE2 GLN 44 -8.099 3.636 -1.069 99 2HE2 GLN 44 2HE2 GLN 44 -8.410 4.414 -2.545 100 H HIS 45 H HIS 45 -3.652 -0.984 -3.592 101 HA HIS 45 HA HIS 45 -4.626 -3.056 -5.298 102 1HB HIS 45 2HB HIS 45 -2.712 -1.512 -5.723 103 2HB HIS 45 1HB HIS 45 -1.783 -2.361 -4.487 104 HD1 HIS 45 1HD HIS 45 -3.717 -3.271 -7.657 105 HD2 HIS 45 2HD HIS 45 -0.313 -4.437 -5.554 106 HE1 HIS 45 1HE HIS 45 -2.622 -5.099 -9.025 107 H ILE 46 H ILE 46 -2.705 -3.167 -2.300 108 HA ILE 46 HA ILE 46 -2.203 -5.985 -2.286 109 HB ILE 46 HB ILE 46 -2.547 -3.984 -0.029 110 1HG1 ILE 46 2HG1 ILE 46 -0.023 -4.900 -1.439 111 2HG1 ILE 46 1HG1 ILE 46 -0.863 -3.393 -1.808 112 1HG2 ILE 46 1HG2 ILE 46 -1.424 -5.511 1.373 113 2HG2 ILE 46 2HG2 ILE 46 -0.845 -6.472 0.012 114 3HG2 ILE 46 3HG2 ILE 46 -2.546 -6.531 0.472 115 1HD1 ILE 46 1HD1 ILE 46 1.110 -3.645 0.084 116 2HD1 ILE 46 2HD1 ILE 46 -0.347 -3.820 1.064 117 3HD1 ILE 46 3HD1 ILE 46 -0.114 -2.374 0.082 118 H TYR 47 H TYR 47 -4.911 -4.035 -1.117 119 HA TYR 47 HA TYR 47 -6.286 -6.099 0.326 120 1HB TYR 47 2HB TYR 47 -7.188 -3.576 -1.101 121 2HB TYR 47 1HB TYR 47 -8.215 -4.502 -0.009 122 HD1 TYR 47 1HD TYR 47 -5.025 -4.958 1.265 123 HD2 TYR 47 2HD TYR 47 -8.019 -1.899 0.878 124 HE1 TYR 47 1HE TYR 47 -4.047 -3.753 3.200 125 HE2 TYR 47 2HE TYR 47 -7.039 -0.697 2.811 126 HH TYR 47 HH TYR 47 -4.117 -1.916 4.445 127 H GLU 48 H GLU 48 -6.154 -5.241 -3.083 128 HA GLU 48 HA GLU 48 -8.488 -6.659 -3.971 129 1HB GLU 48 2HB GLU 48 -5.866 -5.940 -5.320 130 2HB GLU 48 1HB GLU 48 -7.313 -6.475 -6.175 131 1HG GLU 48 2HG GLU 48 -7.182 -4.049 -4.359 132 2HG GLU 48 1HG GLU 48 -7.095 -3.986 -6.120 133 H THR 49 H THR 49 -5.439 -7.790 -2.826 134 HA THR 49 HA THR 49 -5.313 -10.253 -4.363 135 HB THR 49 HB THR 49 -3.575 -10.801 -2.694 136 HG1 THR 49 1HG THR 49 -3.328 -8.870 -1.152 137 1HG2 THR 49 1HG2 THR 49 -3.700 -8.385 -4.276 138 2HG2 THR 49 2HG2 THR 49 -2.323 -9.447 -3.977 139 3HG2 THR 49 3HG2 THR 49 -2.686 -8.135 -2.855 140 H TYR 50 H TYR 50 -6.511 -9.411 -1.101 141 HA TYR 50 HA TYR 50 -7.418 -12.178 -0.635 142 1HB TYR 50 1HB TYR 50 -7.727 -11.428 1.576 143 2HB TYR 50 2HB TYR 50 -6.395 -10.423 1.012 144 HD1 TYR 50 1HD TYR 50 -6.684 -8.048 0.610 145 HD2 TYR 50 2HD TYR 50 -10.012 -10.505 1.763 146 HE1 TYR 50 1HE TYR 50 -8.031 -6.015 1.058 147 HE2 TYR 50 2HE TYR 50 -11.359 -8.472 2.212 148 HH TYR 50 HH TYR 50 -10.496 -5.800 2.854 149 H GLY 51 H GLY 51 -8.670 -9.374 -2.117 150 1HA GLY 51 2HA GLY 51 -11.453 -9.683 -1.376 151 2HA GLY 51 1HA GLY 51 -10.848 -8.724 -2.726 152 1HN NH2 52 1H GLY 51 -12.568 -11.555 -1.956 153 2HN NH2 52 2H GLY 51 -12.457 -12.327 -3.464 Start of MODEL 8 1 1H ACE 33 1H ACE 33 -4.420 17.339 0.968 2 2H ACE 33 2H ACE 33 -4.571 15.685 1.566 3 3H ACE 33 3H ACE 33 -4.617 16.004 -0.169 4 H PHE 34 H PHE 34 -2.611 15.151 2.422 5 HA PHE 34 HA PHE 34 -0.094 16.261 1.596 6 1HB PHE 34 2HB PHE 34 -0.947 13.816 3.169 7 2HB PHE 34 1HB PHE 34 0.744 14.287 2.994 8 HD1 PHE 34 1HD PHE 34 -2.277 14.794 4.842 9 HD2 PHE 34 2HD PHE 34 1.363 16.727 3.634 10 HE1 PHE 34 1HE PHE 34 -2.549 16.448 6.669 11 HE2 PHE 34 2HE PHE 34 1.092 18.381 5.461 12 HZ PHE 34 HZ PHE 34 -0.865 18.242 6.978 13 HA PRO 35 HA PRO 35 0.771 13.969 -2.042 14 1HB PRO 35 2HB PRO 35 3.475 13.627 -1.812 15 2HB PRO 35 1HB PRO 35 2.732 15.165 -2.293 16 1HG PRO 35 2HG PRO 35 3.789 14.310 0.359 17 2HG PRO 35 1HG PRO 35 3.917 15.877 -0.451 18 1HD PRO 35 2HD PRO 35 2.142 15.362 1.550 19 2HD PRO 35 1HD PRO 35 1.853 16.560 0.272 20 H ARG 36 H ARG 36 1.502 12.837 1.155 21 HA ARG 36 HA ARG 36 2.541 10.237 0.544 22 1HB ARG 36 2HB ARG 36 2.660 11.271 2.754 23 2HB ARG 36 1HB ARG 36 0.900 11.297 2.866 24 1HG ARG 36 2HG ARG 36 2.126 9.367 4.066 25 2HG ARG 36 1HG ARG 36 0.765 8.933 3.032 26 1HD ARG 36 2HD ARG 36 2.334 8.396 1.187 27 2HD ARG 36 1HD ARG 36 3.701 8.820 2.236 28 HE ARG 36 HE ARG 36 2.194 6.356 2.373 29 1HH1 ARG 36 1HH2 ARG 36 4.994 7.295 3.488 30 2HH1 ARG 36 2HH2 ARG 36 4.765 6.915 5.163 31 1HH2 ARG 36 1HH1 ARG 36 1.333 6.505 4.876 32 2HH2 ARG 36 2HH1 ARG 36 2.692 6.467 5.948 33 H ILE 37 H ILE 37 -0.761 11.511 0.652 34 HA ILE 37 HA ILE 37 -2.289 9.168 0.816 35 HB ILE 37 HB ILE 37 -3.961 10.444 -0.386 36 1HG1 ILE 37 2HG1 ILE 37 -1.703 12.230 -1.335 37 2HG1 ILE 37 1HG1 ILE 37 -2.455 10.977 -2.321 38 1HG2 ILE 37 1HG2 ILE 37 -2.317 11.591 1.674 39 2HG2 ILE 37 2HG2 ILE 37 -4.042 11.826 1.387 40 3HG2 ILE 37 3HG2 ILE 37 -2.866 12.876 0.598 41 1HD1 ILE 37 1HD1 ILE 37 -4.489 12.634 -1.107 42 2HD1 ILE 37 2HD1 ILE 37 -4.181 12.336 -2.818 43 3HD1 ILE 37 3HD1 ILE 37 -3.336 13.640 -1.983 44 H TRP 38 H TRP 38 -0.173 10.271 -1.718 45 HA TRP 38 HA TRP 38 -1.145 8.687 -3.903 46 1HB TRP 38 2HB TRP 38 0.482 10.613 -3.944 47 2HB TRP 38 1HB TRP 38 1.691 9.542 -3.237 48 HD1 TRP 38 HD TRP 38 -0.386 10.025 -6.421 49 HE1 TRP 38 1HE TRP 38 0.755 8.744 -8.345 50 HE3 TRP 38 3HE TRP 38 3.295 7.626 -3.821 51 HZ2 TRP 38 2HZ TRP 38 2.943 6.940 -8.730 52 HZ3 TRP 38 3HZ TRP 38 4.892 6.133 -4.989 53 HH2 TRP 38 HH TRP 38 4.721 5.787 -7.438 54 H LEU 39 H LEU 39 1.177 8.024 -1.281 55 HA LEU 39 HA LEU 39 1.968 5.410 -2.241 56 1HB LEU 39 1HB LEU 39 1.978 6.663 0.526 57 2HB LEU 39 2HB LEU 39 2.915 5.247 0.044 58 HG LEU 39 HG LEU 39 3.153 8.009 -1.194 59 1HD1 LEU 39 1HD1 LEU 39 5.566 7.094 0.011 60 2HD1 LEU 39 2HD1 LEU 39 4.277 6.877 1.195 61 3HD1 LEU 39 3HD1 LEU 39 4.572 8.469 0.494 62 1HD2 LEU 39 1HD2 LEU 39 4.798 5.489 -1.593 63 2HD2 LEU 39 2HD2 LEU 39 5.084 7.046 -2.368 64 3HD2 LEU 39 3HD2 LEU 39 3.627 6.127 -2.746 65 H HIS 40 H HIS 40 -0.654 6.629 -0.235 66 HA HIS 40 HA HIS 40 -1.503 4.159 0.936 67 1HB HIS 40 2HB HIS 40 -2.168 6.482 1.592 68 2HB HIS 40 1HB HIS 40 -3.117 6.593 0.110 69 HD1 HIS 40 1HD HIS 40 -5.325 5.262 -0.005 70 HD2 HIS 40 2HD HIS 40 -3.251 4.711 3.570 71 HE1 HIS 40 1HE HIS 40 -6.913 4.073 1.568 72 H ASN 41 H ASN 41 -2.206 5.704 -2.170 73 HA ASN 41 HA ASN 41 -4.365 4.140 -3.078 74 1HB ASN 41 2HB ASN 41 -3.174 6.145 -4.134 75 2HB ASN 41 1HB ASN 41 -1.975 4.998 -4.731 76 1HD2 ASN 41 1HD2 ASN 41 -3.305 6.278 -6.729 77 2HD2 ASN 41 2HD2 ASN 41 -4.492 5.287 -7.429 78 H LEU 42 H LEU 42 -0.879 3.417 -3.099 79 HA LEU 42 HA LEU 42 -0.943 1.005 -4.605 80 1HB LEU 42 2HB LEU 42 0.798 1.818 -2.251 81 2HB LEU 42 1HB LEU 42 1.206 0.595 -3.454 82 HG LEU 42 HG LEU 42 0.778 3.556 -3.958 83 1HD1 LEU 42 1HD1 LEU 42 3.152 1.736 -3.768 84 2HD1 LEU 42 2HD1 LEU 42 2.961 3.389 -3.182 85 3HD1 LEU 42 3HD1 LEU 42 3.210 3.085 -4.902 86 1HD2 LEU 42 1HD2 LEU 42 1.385 1.298 -5.892 87 2HD2 LEU 42 2HD2 LEU 42 1.356 3.013 -6.303 88 3HD2 LEU 42 3HD2 LEU 42 -0.128 2.201 -5.804 89 H GLY 43 H GLY 43 -1.614 1.652 -1.185 90 1HA GLY 43 1HA GLY 43 -1.666 -1.040 -0.257 91 2HA GLY 43 2HA GLY 43 -2.566 0.291 0.472 92 H GLN 44 H GLN 44 -3.988 0.851 -2.084 93 HA GLN 44 HA GLN 44 -6.335 -0.701 -1.684 94 1HB GLN 44 2HB GLN 44 -6.042 1.523 -2.866 95 2HB GLN 44 1HB GLN 44 -5.387 0.632 -4.239 96 1HG GLN 44 2HG GLN 44 -7.477 -0.634 -4.446 97 2HG GLN 44 1HG GLN 44 -8.132 0.184 -3.028 98 1HE2 GLN 44 1HE2 GLN 44 -9.622 0.498 -5.313 99 2HE2 GLN 44 2HE2 GLN 44 -9.409 2.048 -5.974 100 H HIS 45 H HIS 45 -3.550 -1.182 -3.829 101 HA HIS 45 HA HIS 45 -4.583 -3.295 -5.434 102 1HB HIS 45 2HB HIS 45 -2.486 -2.045 -5.833 103 2HB HIS 45 1HB HIS 45 -1.778 -2.772 -4.390 104 HD1 HIS 45 1HD HIS 45 -3.457 -4.012 -7.596 105 HD2 HIS 45 2HD HIS 45 -0.371 -5.061 -4.998 106 HE1 HIS 45 1HE HIS 45 -2.381 -6.091 -8.564 107 H ILE 46 H ILE 46 -3.039 -3.308 -2.232 108 HA ILE 46 HA ILE 46 -2.809 -6.142 -1.911 109 HB ILE 46 HB ILE 46 -3.239 -3.885 0.075 110 1HG1 ILE 46 2HG1 ILE 46 -0.679 -5.228 -0.839 111 2HG1 ILE 46 1HG1 ILE 46 -1.262 -3.685 -1.465 112 1HG2 ILE 46 1HG2 ILE 46 -2.317 -6.749 0.416 113 2HG2 ILE 46 2HG2 ILE 46 -3.679 -5.954 1.207 114 3HG2 ILE 46 3HG2 ILE 46 -2.027 -5.498 1.626 115 1HD1 ILE 46 1HD1 ILE 46 -1.422 -3.246 1.227 116 2HD1 ILE 46 2HD1 ILE 46 -0.031 -2.801 0.239 117 3HD1 ILE 46 3HD1 ILE 46 -0.022 -4.314 1.144 118 H TYR 47 H TYR 47 -5.464 -3.879 -1.359 119 HA TYR 47 HA TYR 47 -7.228 -5.541 0.121 120 1HB TYR 47 2HB TYR 47 -7.431 -3.091 -0.348 121 2HB TYR 47 1HB TYR 47 -7.849 -3.476 -2.017 122 HD1 TYR 47 1HD TYR 47 -9.999 -4.464 -2.587 123 HD2 TYR 47 2HD TYR 47 -8.966 -3.622 1.496 124 HE1 TYR 47 1HE TYR 47 -12.366 -4.785 -1.923 125 HE2 TYR 47 2HE TYR 47 -11.334 -3.943 2.161 126 HH TYR 47 HH TYR 47 -13.445 -5.491 0.746 127 H GLU 48 H GLU 48 -6.544 -5.371 -3.339 128 HA GLU 48 HA GLU 48 -8.722 -7.171 -4.102 129 1HB GLU 48 2HB GLU 48 -6.254 -6.110 -5.514 130 2HB GLU 48 1HB GLU 48 -7.550 -7.000 -6.313 131 1HG GLU 48 2HG GLU 48 -9.169 -5.273 -5.598 132 2HG GLU 48 1HG GLU 48 -7.864 -4.378 -4.818 133 H THR 49 H THR 49 -5.627 -7.589 -2.737 134 HA THR 49 HA THR 49 -4.909 -10.099 -4.026 135 HB THR 49 HB THR 49 -4.034 -8.832 -1.410 136 HG1 THR 49 1HG THR 49 -3.267 -8.501 -4.100 137 1HG2 THR 49 1HG2 THR 49 -1.877 -10.131 -2.175 138 2HG2 THR 49 2HG2 THR 49 -3.030 -11.107 -3.087 139 3HG2 THR 49 3HG2 THR 49 -3.167 -10.990 -1.333 140 H TYR 50 H TYR 50 -6.382 -9.222 -0.883 141 HA TYR 50 HA TYR 50 -6.672 -12.004 -0.058 142 1HB TYR 50 1HB TYR 50 -7.430 -11.043 1.933 143 2HB TYR 50 2HB TYR 50 -6.450 -9.736 1.276 144 HD1 TYR 50 1HD TYR 50 -7.440 -7.673 0.538 145 HD2 TYR 50 2HD TYR 50 -9.918 -10.985 1.694 146 HE1 TYR 50 1HE TYR 50 -9.428 -6.190 0.526 147 HE2 TYR 50 2HE TYR 50 -11.906 -9.503 1.682 148 HH TYR 50 HH TYR 50 -12.645 -7.424 1.445 149 H GLY 51 H GLY 51 -8.618 -9.704 -1.845 150 1HA GLY 51 1HA GLY 51 -10.379 -11.579 -2.946 151 2HA GLY 51 2HA GLY 51 -11.158 -11.027 -1.463 152 1HN NH2 52 1H GLY 51 -12.777 -10.178 -3.211 153 2HN NH2 52 2H GLY 51 -12.480 -8.626 -3.830 Start of MODEL 9 1 1H ACE 33 1H ACE 33 4.148 16.306 0.252 2 2H ACE 33 2H ACE 33 4.459 14.590 -0.013 3 3H ACE 33 3H ACE 33 3.546 15.112 1.403 4 H PHE 34 H PHE 34 2.585 17.067 -1.086 5 HA PHE 34 HA PHE 34 -0.064 16.274 -1.252 6 1HB PHE 34 2HB PHE 34 1.526 18.136 -2.423 7 2HB PHE 34 1HB PHE 34 1.225 17.079 -3.803 8 HD1 PHE 34 1HD PHE 34 -0.290 19.356 -1.346 9 HD2 PHE 34 2HD PHE 34 -1.046 16.737 -4.664 10 HE1 PHE 34 1HE PHE 34 -2.559 20.327 -1.596 11 HE2 PHE 34 2HE PHE 34 -3.314 17.707 -4.915 12 HZ PHE 34 HZ PHE 34 -4.070 19.503 -3.380 13 HA PRO 35 HA PRO 35 0.935 13.305 -4.832 14 1HB PRO 35 2HB PRO 35 3.518 12.470 -5.167 15 2HB PRO 35 1HB PRO 35 2.838 13.881 -6.001 16 1HG PRO 35 2HG PRO 35 4.567 13.755 -3.577 17 2HG PRO 35 1HG PRO 35 4.612 14.890 -4.933 18 1HD PRO 35 2HD PRO 35 3.509 15.481 -2.521 19 2HD PRO 35 1HD PRO 35 2.964 16.210 -4.044 20 H ARG 36 H ARG 36 2.146 13.168 -1.652 21 HA ARG 36 HA ARG 36 2.879 10.405 -1.430 22 1HB ARG 36 2HB ARG 36 3.373 12.107 0.265 23 2HB ARG 36 1HB ARG 36 1.650 12.351 0.550 24 1HG ARG 36 2HG ARG 36 2.931 10.803 2.187 25 2HG ARG 36 1HG ARG 36 1.387 10.236 1.556 26 1HD ARG 36 2HD ARG 36 2.589 8.924 -0.186 27 2HD ARG 36 1HD ARG 36 4.135 9.473 0.492 28 HE ARG 36 HE ARG 36 2.269 7.567 1.759 29 1HH1 ARG 36 1HH1 ARG 36 5.455 8.332 1.496 30 2HH1 ARG 36 2HH1 ARG 36 5.840 8.218 3.181 31 1HH2 ARG 36 1HH2 ARG 36 2.527 8.013 4.191 32 2HH2 ARG 36 2HH2 ARG 36 4.180 8.037 4.707 33 H ILE 37 H ILE 37 -0.257 12.056 -1.353 34 HA ILE 37 HA ILE 37 -1.931 10.068 -0.297 35 HB ILE 37 HB ILE 37 -2.320 11.911 -2.684 36 1HG1 ILE 37 2HG1 ILE 37 -3.070 12.274 0.233 37 2HG1 ILE 37 1HG1 ILE 37 -1.651 12.996 -0.526 38 1HG2 ILE 37 1HG2 ILE 37 -4.329 10.915 -2.906 39 2HG2 ILE 37 2HG2 ILE 37 -4.741 11.527 -1.305 40 3HG2 ILE 37 3HG2 ILE 37 -4.046 9.917 -1.480 41 1HD1 ILE 37 1HD1 ILE 37 -4.391 13.905 -0.581 42 2HD1 ILE 37 2HD1 ILE 37 -3.835 13.584 -2.223 43 3HD1 ILE 37 3HD1 ILE 37 -2.949 14.711 -1.197 44 H TRP 38 H TRP 38 -0.131 10.110 -3.278 45 HA TRP 38 HA TRP 38 -1.600 8.055 -4.686 46 1HB TRP 38 2HB TRP 38 0.025 9.723 -5.645 47 2HB TRP 38 1HB TRP 38 1.329 8.845 -4.848 48 HD1 TRP 38 HD TRP 38 2.393 6.979 -6.200 49 HE1 TRP 38 1HE TRP 38 1.739 5.598 -8.276 50 HE3 TRP 38 3HE TRP 38 -2.342 8.730 -6.970 51 HZ2 TRP 38 2HZ TRP 38 -0.495 5.280 -10.033 52 HZ3 TRP 38 3HZ TRP 38 -3.709 7.872 -8.851 53 HH2 TRP 38 HH TRP 38 -2.792 6.151 -10.382 54 H LEU 39 H LEU 39 1.108 8.051 -2.382 55 HA LEU 39 HA LEU 39 1.789 5.269 -2.618 56 1HB LEU 39 2HB LEU 39 3.127 7.119 -1.563 57 2HB LEU 39 1HB LEU 39 1.973 7.137 -0.230 58 HG LEU 39 HG LEU 39 2.473 4.661 0.078 59 1HD1 LEU 39 1HD1 LEU 39 3.848 3.612 -1.365 60 2HD1 LEU 39 2HD1 LEU 39 5.105 4.821 -1.112 61 3HD1 LEU 39 3HD1 LEU 39 3.867 5.081 -2.340 62 1HD2 LEU 39 1HD2 LEU 39 3.473 5.985 1.711 63 2HD2 LEU 39 2HD2 LEU 39 4.430 6.889 0.537 64 3HD2 LEU 39 3HD2 LEU 39 4.891 5.243 0.972 65 H HIS 40 H HIS 40 -0.695 7.018 -0.847 66 HA HIS 40 HA HIS 40 -1.451 4.915 0.969 67 1HB HIS 40 2HB HIS 40 -2.011 7.324 1.197 68 2HB HIS 40 1HB HIS 40 -3.033 7.214 -0.234 69 HD1 HIS 40 1HD HIS 40 -2.723 5.451 3.145 70 HD2 HIS 40 2HD HIS 40 -5.646 6.588 0.399 71 HE1 HIS 40 1HE HIS 40 -4.953 4.825 4.171 72 H ASN 41 H ASN 41 -2.345 5.720 -2.351 73 HA ASN 41 HA ASN 41 -4.609 3.972 -2.604 74 1HB ASN 41 1HB ASN 41 -2.559 5.015 -4.586 75 2HB ASN 41 2HB ASN 41 -4.080 4.248 -5.044 76 1HD2 ASN 41 1HD2 ASN 41 -3.496 6.976 -5.744 77 2HD2 ASN 41 2HD2 ASN 41 -4.565 7.983 -4.893 78 H LEU 42 H LEU 42 -1.120 3.479 -2.921 79 HA LEU 42 HA LEU 42 -1.054 0.961 -4.202 80 1HB LEU 42 2HB LEU 42 0.660 2.084 -1.960 81 2HB LEU 42 1HB LEU 42 1.130 0.765 -3.034 82 HG LEU 42 HG LEU 42 0.556 3.640 -3.811 83 1HD1 LEU 42 1HD1 LEU 42 2.802 3.115 -2.839 84 2HD1 LEU 42 2HD1 LEU 42 2.888 3.635 -4.522 85 3HD1 LEU 42 3HD1 LEU 42 3.039 1.925 -4.119 86 1HD2 LEU 42 1HD2 LEU 42 0.841 1.124 -5.442 87 2HD2 LEU 42 2HD2 LEU 42 1.339 2.677 -6.110 88 3HD2 LEU 42 3HD2 LEU 42 -0.335 2.427 -5.616 89 H GLY 43 H GLY 43 -1.623 1.782 -0.791 90 1HA GLY 43 1HA GLY 43 -1.485 -0.798 0.338 91 2HA GLY 43 2HA GLY 43 -2.528 0.486 0.947 92 H GLN 44 H GLN 44 -4.127 0.774 -1.415 93 HA GLN 44 HA GLN 44 -6.169 -1.154 -0.962 94 1HB GLN 44 2HB GLN 44 -5.519 0.599 -3.354 95 2HB GLN 44 1HB GLN 44 -7.069 -0.201 -3.098 96 1HG GLN 44 2HG GLN 44 -7.387 1.026 -1.003 97 2HG GLN 44 1HG GLN 44 -5.802 1.777 -1.178 98 1HE2 GLN 44 1HE2 GLN 44 -8.166 3.376 -1.031 99 2HE2 GLN 44 2HE2 GLN 44 -8.414 4.116 -2.539 100 H HIS 45 H HIS 45 -3.379 -1.186 -3.116 101 HA HIS 45 HA HIS 45 -4.181 -3.268 -4.894 102 1HB HIS 45 2HB HIS 45 -2.221 -1.778 -5.162 103 2HB HIS 45 1HB HIS 45 -1.450 -2.548 -3.775 104 HD1 HIS 45 1HD HIS 45 -2.999 -3.690 -7.082 105 HD2 HIS 45 2HD HIS 45 0.186 -4.622 -4.559 106 HE1 HIS 45 1HE HIS 45 -1.720 -5.565 -8.205 107 H ILE 46 H ILE 46 -2.652 -3.365 -1.682 108 HA ILE 46 HA ILE 46 -2.146 -6.180 -1.580 109 HB ILE 46 HB ILE 46 -2.841 -4.217 0.629 110 1HG1 ILE 46 2HG1 ILE 46 -1.038 -3.283 -0.646 111 2HG1 ILE 46 1HG1 ILE 46 -0.303 -4.039 0.767 112 1HG2 ILE 46 1HG2 ILE 46 -2.762 -6.208 1.773 113 2HG2 ILE 46 2HG2 ILE 46 -1.029 -5.890 1.704 114 3HG2 ILE 46 3HG2 ILE 46 -1.770 -6.994 0.545 115 1HD1 ILE 46 1HD1 ILE 46 -0.431 -5.125 -2.055 116 2HD1 ILE 46 2HD1 ILE 46 0.021 -6.119 -0.670 117 3HD1 ILE 46 3HD1 ILE 46 1.009 -4.727 -1.117 118 H TYR 47 H TYR 47 -4.962 -4.227 -0.653 119 HA TYR 47 HA TYR 47 -6.522 -6.386 0.447 120 1HB TYR 47 2HB TYR 47 -7.204 -3.690 -0.773 121 2HB TYR 47 1HB TYR 47 -8.372 -4.699 0.083 122 HD1 TYR 47 1HD TYR 47 -7.902 -5.340 2.498 123 HD2 TYR 47 2HD TYR 47 -5.660 -2.331 0.409 124 HE1 TYR 47 1HE TYR 47 -7.089 -4.444 4.662 125 HE2 TYR 47 2HE TYR 47 -4.846 -1.434 2.573 126 HH TYR 47 HH TYR 47 -4.528 -2.180 4.867 127 H GLU 48 H GLU 48 -6.014 -5.153 -2.809 128 HA GLU 48 HA GLU 48 -8.243 -6.323 -4.138 129 1HB GLU 48 2HB GLU 48 -6.640 -4.648 -5.051 130 2HB GLU 48 1HB GLU 48 -5.394 -5.896 -5.098 131 1HG GLU 48 2HG GLU 48 -6.341 -5.775 -7.306 132 2HG GLU 48 1HG GLU 48 -6.958 -7.252 -6.565 133 H THR 49 H THR 49 -5.285 -7.737 -2.902 134 HA THR 49 HA THR 49 -5.148 -10.116 -4.453 135 HB THR 49 HB THR 49 -4.522 -9.677 -1.514 136 HG1 THR 49 1HG THR 49 -2.588 -9.505 -3.493 137 1HG2 THR 49 1HG2 THR 49 -2.782 -11.384 -3.153 138 2HG2 THR 49 2HG2 THR 49 -4.420 -12.011 -2.972 139 3HG2 THR 49 3HG2 THR 49 -3.444 -11.669 -1.544 140 H TYR 50 H TYR 50 -7.138 -9.269 -1.648 141 HA TYR 50 HA TYR 50 -8.147 -11.913 -1.109 142 1HB TYR 50 2HB TYR 50 -9.215 -9.116 -0.609 143 2HB TYR 50 1HB TYR 50 -9.897 -10.572 0.112 144 HD1 TYR 50 1HD TYR 50 -7.131 -8.189 0.162 145 HD2 TYR 50 2HD TYR 50 -8.542 -11.948 1.688 146 HE1 TYR 50 1HE TYR 50 -5.410 -8.111 1.945 147 HE2 TYR 50 2HE TYR 50 -6.820 -11.871 3.471 148 HH TYR 50 HH TYR 50 -5.496 -9.888 4.662 149 H GLY 51 H GLY 51 -9.075 -9.368 -3.369 150 1HA GLY 51 2HA GLY 51 -11.685 -10.040 -4.046 151 2HA GLY 51 1HA GLY 51 -10.503 -9.497 -5.238 152 1HN NH2 52 1H GLY 51 -9.357 -11.149 -6.479 153 2HN NH2 52 2H GLY 51 -9.895 -12.758 -6.517 Start of MODEL 10 1 1H ACE 33 1H ACE 33 -2.429 18.510 0.063 2 2H ACE 33 2H ACE 33 -3.050 16.881 0.331 3 3H ACE 33 3H ACE 33 -2.862 17.494 -1.312 4 H PHE 34 H PHE 34 -1.199 16.129 1.440 5 HA PHE 34 HA PHE 34 1.505 16.489 0.556 6 1HB PHE 34 2HB PHE 34 -0.034 15.016 2.555 7 2HB PHE 34 1HB PHE 34 1.354 14.091 1.983 8 HD1 PHE 34 1HD PHE 34 3.478 14.531 2.866 9 HD2 PHE 34 2HD PHE 34 0.416 17.531 3.142 10 HE1 PHE 34 1HE PHE 34 4.984 15.941 4.243 11 HE2 PHE 34 2HE PHE 34 1.921 18.941 4.518 12 HZ PHE 34 HZ PHE 34 4.205 18.146 5.069 13 HA PRO 35 HA PRO 35 1.609 13.749 -2.876 14 1HB PRO 35 2HB PRO 35 4.244 13.019 -2.825 15 2HB PRO 35 1HB PRO 35 3.689 14.595 -3.419 16 1HG PRO 35 2HG PRO 35 4.865 13.862 -0.781 17 2HG PRO 35 1HG PRO 35 5.132 15.304 -1.771 18 1HD PRO 35 2HD PRO 35 3.505 15.258 0.415 19 2HD PRO 35 1HD PRO 35 3.269 16.359 -0.957 20 H ARG 36 H ARG 36 2.455 12.840 0.361 21 HA ARG 36 HA ARG 36 3.068 10.072 -0.021 22 1HB ARG 36 2HB ARG 36 3.460 11.322 2.056 23 2HB ARG 36 1HB ARG 36 1.724 11.546 2.267 24 1HG ARG 36 2HG ARG 36 2.836 9.613 3.577 25 2HG ARG 36 1HG ARG 36 1.362 9.242 2.685 26 1HD ARG 36 2HD ARG 36 2.741 8.391 0.789 27 2HD ARG 36 1HD ARG 36 4.206 8.714 1.737 28 HE ARG 36 HE ARG 36 2.056 6.805 2.594 29 1HH1 ARG 36 1HH2 ARG 36 4.514 8.231 4.145 30 2HH1 ARG 36 2HH2 ARG 36 5.492 6.822 4.382 31 1HH2 ARG 36 1HH1 ARG 36 3.651 4.854 2.198 32 2HH2 ARG 36 2HH1 ARG 36 5.004 4.908 3.279 33 H ILE 37 H ILE 37 -0.001 11.816 0.095 34 HA ILE 37 HA ILE 37 -1.834 9.742 0.578 35 HB ILE 37 HB ILE 37 -1.926 12.039 -1.411 36 1HG1 ILE 37 2HG1 ILE 37 -2.925 11.827 1.447 37 2HG1 ILE 37 1HG1 ILE 37 -1.459 12.673 0.951 38 1HG2 ILE 37 1HG2 ILE 37 -4.358 10.901 -0.092 39 2HG2 ILE 37 2HG2 ILE 37 -3.675 10.030 -1.466 40 3HG2 ILE 37 3HG2 ILE 37 -4.202 11.703 -1.656 41 1HD1 ILE 37 1HD1 ILE 37 -2.914 14.455 0.879 42 2HD1 ILE 37 2HD1 ILE 37 -4.315 13.433 0.561 43 3HD1 ILE 37 3HD1 ILE 37 -3.197 13.829 -0.744 44 H TRP 38 H TRP 38 0.282 10.256 -2.128 45 HA TRP 38 HA TRP 38 -1.105 8.612 -4.066 46 1HB TRP 38 2HB TRP 38 0.646 10.380 -4.483 47 2HB TRP 38 1HB TRP 38 1.844 9.279 -3.803 48 HD1 TRP 38 HD TRP 38 2.913 7.622 -5.415 49 HE1 TRP 38 1HE TRP 38 2.417 6.809 -7.810 50 HE3 TRP 38 3HE TRP 38 -1.558 9.953 -6.229 51 HZ2 TRP 38 2HZ TRP 38 0.393 7.110 -9.808 52 HZ3 TRP 38 3HZ TRP 38 -2.746 9.673 -8.385 53 HH2 TRP 38 HH TRP 38 -1.778 8.255 -10.175 54 H LEU 39 H LEU 39 1.374 8.000 -1.588 55 HA LEU 39 HA LEU 39 1.945 5.279 -2.378 56 1HB LEU 39 2HB LEU 39 2.177 6.655 0.319 57 2HB LEU 39 1HB LEU 39 3.078 5.232 -0.208 58 HG LEU 39 HG LEU 39 3.242 8.017 -1.401 59 1HD1 LEU 39 1HD1 LEU 39 4.607 6.744 0.751 60 2HD1 LEU 39 2HD1 LEU 39 4.954 8.316 0.030 61 3HD1 LEU 39 3HD1 LEU 39 5.744 6.866 -0.592 62 1HD2 LEU 39 1HD2 LEU 39 3.423 6.345 -3.167 63 2HD2 LEU 39 2HD2 LEU 39 4.576 5.415 -2.210 64 3HD2 LEU 39 3HD2 LEU 39 5.025 7.004 -2.833 65 H HIS 40 H HIS 40 -0.500 6.793 -0.355 66 HA HIS 40 HA HIS 40 -1.393 4.435 1.033 67 1HB HIS 40 2HB HIS 40 -1.854 6.796 1.671 68 2HB HIS 40 1HB HIS 40 -2.859 6.972 0.234 69 HD1 HIS 40 1HD HIS 40 -2.671 4.749 3.333 70 HD2 HIS 40 2HD HIS 40 -5.497 6.255 0.663 71 HE1 HIS 40 1HE HIS 40 -4.937 4.032 4.208 72 H ASN 41 H ASN 41 -2.213 5.885 -2.086 73 HA ASN 41 HA ASN 41 -4.537 4.347 -2.699 74 1HB ASN 41 1HB ASN 41 -2.335 5.524 -4.427 75 2HB ASN 41 2HB ASN 41 -3.887 4.960 -5.046 76 1HD2 ASN 41 1HD2 ASN 41 -3.070 7.716 -5.273 77 2HD2 ASN 41 2HD2 ASN 41 -4.102 8.653 -4.303 78 H LEU 42 H LEU 42 -1.080 3.639 -3.012 79 HA LEU 42 HA LEU 42 -1.266 1.288 -4.628 80 1HB LEU 42 2HB LEU 42 0.686 2.045 -2.426 81 2HB LEU 42 1HB LEU 42 0.989 0.871 -3.707 82 HG LEU 42 HG LEU 42 0.479 3.840 -4.060 83 1HD1 LEU 42 1HD1 LEU 42 2.887 2.054 -4.172 84 2HD1 LEU 42 2HD1 LEU 42 2.729 3.674 -3.490 85 3HD1 LEU 42 3HD1 LEU 42 2.817 3.457 -5.238 86 1HD2 LEU 42 1HD2 LEU 42 1.019 3.256 -6.493 87 2HD2 LEU 42 2HD2 LEU 42 -0.566 2.750 -5.910 88 3HD2 LEU 42 3HD2 LEU 42 0.741 1.574 -6.045 89 H GLY 43 H GLY 43 -1.654 1.820 -1.149 90 1HA GLY 43 1HA GLY 43 -1.535 -0.871 -0.262 91 2HA GLY 43 2HA GLY 43 -2.470 0.399 0.530 92 H GLN 44 H GLN 44 -4.018 0.849 -2.019 93 HA GLN 44 HA GLN 44 -6.262 -0.827 -1.462 94 1HB GLN 44 2HB GLN 44 -6.180 1.417 -2.628 95 2HB GLN 44 1HB GLN 44 -5.546 0.588 -4.049 96 1HG GLN 44 2HG GLN 44 -7.560 -0.813 -4.156 97 2HG GLN 44 1HG GLN 44 -8.188 -0.043 -2.698 98 1HE2 GLN 44 1HE2 GLN 44 -9.806 0.182 -4.911 99 2HE2 GLN 44 2HE2 GLN 44 -9.729 1.746 -5.565 100 H HIS 45 H HIS 45 -3.621 -1.124 -3.831 101 HA HIS 45 HA HIS 45 -4.634 -3.272 -5.382 102 1HB HIS 45 2HB HIS 45 -1.835 -2.509 -4.497 103 2HB HIS 45 1HB HIS 45 -2.165 -3.703 -5.751 104 HD1 HIS 45 1HD HIS 45 -4.274 -2.486 -7.440 105 HD2 HIS 45 2HD HIS 45 -1.217 -0.167 -5.813 106 HE1 HIS 45 1HE HIS 45 -4.131 -0.393 -8.859 107 H ILE 46 H ILE 46 -2.975 -3.249 -2.248 108 HA ILE 46 HA ILE 46 -2.578 -6.078 -1.988 109 HB ILE 46 HB ILE 46 -3.013 -3.857 0.037 110 1HG1 ILE 46 2HG1 ILE 46 -0.450 -5.117 -0.983 111 2HG1 ILE 46 1HG1 ILE 46 -1.102 -3.588 -1.572 112 1HG2 ILE 46 1HG2 ILE 46 -3.070 -6.565 0.539 113 2HG2 ILE 46 2HG2 ILE 46 -2.604 -5.333 1.711 114 3HG2 ILE 46 3HG2 ILE 46 -1.367 -6.178 0.781 115 1HD1 ILE 46 1HD1 ILE 46 0.274 -2.765 0.084 116 2HD1 ILE 46 2HD1 ILE 46 0.151 -4.229 1.058 117 3HD1 ILE 46 3HD1 ILE 46 -1.168 -3.060 1.055 118 H TYR 47 H TYR 47 -5.309 -3.957 -1.292 119 HA TYR 47 HA TYR 47 -6.920 -5.719 0.247 120 1HB TYR 47 2HB TYR 47 -7.271 -3.284 -0.136 121 2HB TYR 47 1HB TYR 47 -7.717 -3.631 -1.807 122 HD1 TYR 47 1HD TYR 47 -9.844 -4.654 -2.362 123 HD2 TYR 47 2HD TYR 47 -8.715 -4.004 1.731 124 HE1 TYR 47 1HE TYR 47 -12.173 -5.118 -1.646 125 HE2 TYR 47 2HE TYR 47 -11.043 -4.468 2.447 126 HH TYR 47 HH TYR 47 -13.127 -6.020 1.024 127 H GLU 48 H GLU 48 -6.386 -5.505 -3.235 128 HA GLU 48 HA GLU 48 -8.575 -7.242 -4.005 129 1HB GLU 48 2HB GLU 48 -5.970 -6.427 -5.336 130 2HB GLU 48 1HB GLU 48 -7.285 -7.266 -6.160 131 1HG GLU 48 2HG GLU 48 -8.812 -5.400 -5.615 132 2HG GLU 48 1HG GLU 48 -7.494 -4.562 -4.798 133 H THR 49 H THR 49 -5.383 -7.778 -2.738 134 HA THR 49 HA THR 49 -4.792 -10.360 -3.768 135 HB THR 49 HB THR 49 -4.246 -9.197 -1.018 136 HG1 THR 49 1HG THR 49 -3.407 -7.744 -2.344 137 1HG2 THR 49 1HG2 THR 49 -3.473 -11.651 -2.349 138 2HG2 THR 49 2HG2 THR 49 -3.163 -11.141 -0.690 139 3HG2 THR 49 3HG2 THR 49 -2.056 -10.668 -1.980 140 H TYR 50 H TYR 50 -7.106 -9.318 -1.354 141 HA TYR 50 HA TYR 50 -7.470 -11.809 0.017 142 1HB TYR 50 2HB TYR 50 -9.194 -10.651 1.060 143 2HB TYR 50 1HB TYR 50 -8.279 -9.299 0.399 144 HD1 TYR 50 1HD TYR 50 -11.490 -10.414 0.827 145 HD2 TYR 50 2HD TYR 50 -8.921 -8.980 -2.303 146 HE1 TYR 50 1HE TYR 50 -13.476 -9.718 -0.484 147 HE2 TYR 50 2HE TYR 50 -10.908 -8.283 -3.613 148 HH TYR 50 HH TYR 50 -14.209 -8.892 -2.409 149 H GLY 51 H GLY 51 -8.555 -10.644 -3.097 150 1HA GLY 51 2HA GLY 51 -10.798 -12.328 -3.524 151 2HA GLY 51 1HA GLY 51 -9.748 -11.723 -4.806 152 1HN NH2 52 1H GLY 51 -7.372 -12.975 -4.494 153 2HN NH2 52 2H GLY 51 -7.537 -14.665 -4.482 Start of MODEL 11 1 1H ACE 33 1H ACE 33 -3.879 18.146 -2.346 2 2H ACE 33 2H ACE 33 -4.028 17.694 -0.648 3 3H ACE 33 3H ACE 33 -4.385 16.514 -1.908 4 H PHE 34 H PHE 34 -2.429 16.222 0.239 5 HA PHE 34 HA PHE 34 0.251 16.691 -0.683 6 1HB PHE 34 2HB PHE 34 -1.060 14.784 1.267 7 2HB PHE 34 1HB PHE 34 0.689 14.837 1.047 8 HD1 PHE 34 1HD PHE 34 -1.910 16.070 3.005 9 HD2 PHE 34 2HD PHE 34 1.633 17.393 0.968 10 HE1 PHE 34 1HE PHE 34 -1.780 18.037 4.509 11 HE2 PHE 34 2HE PHE 34 1.762 19.360 2.472 12 HZ PHE 34 HZ PHE 34 0.056 19.682 4.243 13 HA PRO 35 HA PRO 35 0.421 13.677 -3.904 14 1HB PRO 35 2HB PRO 35 3.129 13.286 -3.964 15 2HB PRO 35 1HB PRO 35 2.341 14.706 -4.678 16 1HG PRO 35 2HG PRO 35 3.753 14.424 -2.071 17 2HG PRO 35 1HG PRO 35 3.773 15.767 -3.223 18 1HD PRO 35 2HD PRO 35 2.294 15.768 -0.931 19 2HD PRO 35 1HD PRO 35 1.840 16.672 -2.390 20 H ARG 36 H ARG 36 1.496 13.260 -0.649 21 HA ARG 36 HA ARG 36 2.481 10.579 -0.732 22 1HB ARG 36 2HB ARG 36 2.764 12.033 1.190 23 2HB ARG 36 1HB ARG 36 1.018 12.189 1.381 24 1HG ARG 36 1HG ARG 36 2.199 10.516 2.938 25 2HG ARG 36 2HG ARG 36 0.784 9.922 2.069 26 1HD ARG 36 2HD ARG 36 2.621 8.277 1.917 27 2HD ARG 36 1HD ARG 36 2.315 8.976 0.315 28 HE ARG 36 HE ARG 36 4.466 9.946 0.444 29 1HH1 ARG 36 1HH2 ARG 36 5.372 8.053 2.529 30 2HH1 ARG 36 2HH2 ARG 36 5.839 9.103 3.825 31 1HH2 ARG 36 1HH1 ARG 36 4.137 11.849 2.568 32 2HH2 ARG 36 2HH1 ARG 36 5.141 11.252 3.847 33 H ILE 37 H ILE 37 -0.809 11.894 -0.624 34 HA ILE 37 HA ILE 37 -2.328 9.662 0.106 35 HB ILE 37 HB ILE 37 -2.769 11.676 -2.128 36 1HG1 ILE 37 2HG1 ILE 37 -3.722 11.678 0.752 37 2HG1 ILE 37 1HG1 ILE 37 -2.355 12.619 0.154 38 1HG2 ILE 37 1HG2 ILE 37 -4.567 9.664 -0.789 39 2HG2 ILE 37 2HG2 ILE 37 -4.384 10.007 -2.509 40 3HG2 ILE 37 3HG2 ILE 37 -5.233 11.150 -1.466 41 1HD1 ILE 37 1HD1 ILE 37 -4.914 13.555 0.236 42 2HD1 ILE 37 2HD1 ILE 37 -4.859 12.901 -1.402 43 3HD1 ILE 37 3HD1 ILE 37 -3.697 14.132 -0.905 44 H TRP 38 H TRP 38 -0.404 10.200 -2.748 45 HA TRP 38 HA TRP 38 -1.536 8.178 -4.453 46 1HB TRP 38 2HB TRP 38 1.222 9.426 -4.207 47 2HB TRP 38 1HB TRP 38 0.729 8.404 -5.557 48 HD1 TRP 38 HD TRP 38 -2.272 10.151 -4.659 49 HE1 TRP 38 1HE TRP 38 -2.647 12.253 -6.104 50 HE3 TRP 38 3HE TRP 38 2.387 10.672 -6.690 51 HZ2 TRP 38 2HZ TRP 38 -1.169 13.933 -7.883 52 HZ3 TRP 38 3HZ TRP 38 2.874 12.532 -8.255 53 HH2 TRP 38 HH TRP 38 1.103 14.161 -8.854 54 H LEU 39 H LEU 39 0.902 8.139 -1.885 55 HA LEU 39 HA LEU 39 1.857 5.454 -2.323 56 1HB LEU 39 2HB LEU 39 2.981 7.237 -0.989 57 2HB LEU 39 1HB LEU 39 1.682 7.135 0.202 58 HG LEU 39 HG LEU 39 2.249 4.647 0.393 59 1HD1 LEU 39 1HD1 LEU 39 4.817 4.392 -0.221 60 2HD1 LEU 39 2HD1 LEU 39 4.429 5.640 -1.406 61 3HD1 LEU 39 3HD1 LEU 39 3.571 4.099 -1.434 62 1HD2 LEU 39 1HD2 LEU 39 4.347 6.689 1.192 63 2HD2 LEU 39 2HD2 LEU 39 4.158 5.087 1.905 64 3HD2 LEU 39 3HD2 LEU 39 2.891 6.297 2.106 65 H HIS 40 H HIS 40 -0.886 6.845 -0.618 66 HA HIS 40 HA HIS 40 -1.639 4.483 0.869 67 1HB HIS 40 2HB HIS 40 -3.037 7.004 -0.061 68 2HB HIS 40 1HB HIS 40 -3.839 5.802 0.949 69 HD1 HIS 40 1HD HIS 40 -1.124 8.390 1.008 70 HD2 HIS 40 2HD HIS 40 -2.877 5.667 3.631 71 HE1 HIS 40 1HE HIS 40 -0.297 8.994 3.324 72 H ASN 41 H ASN 41 -2.240 5.668 -2.382 73 HA ASN 41 HA ASN 41 -4.470 4.024 -3.088 74 1HB ASN 41 2HB ASN 41 -3.561 5.995 -4.327 75 2HB ASN 41 1HB ASN 41 -2.157 5.029 -4.778 76 1HD2 ASN 41 1HD2 ASN 41 -5.738 5.105 -5.087 77 2HD2 ASN 41 2HD2 ASN 41 -5.783 4.229 -6.539 78 H LEU 42 H LEU 42 -0.993 3.398 -2.975 79 HA LEU 42 HA LEU 42 -1.021 0.918 -4.448 80 1HB LEU 42 2HB LEU 42 0.798 2.255 -2.440 81 2HB LEU 42 1HB LEU 42 1.188 0.674 -3.118 82 HG LEU 42 HG LEU 42 0.741 1.818 -5.419 83 1HD1 LEU 42 1HD2 LEU 42 0.900 4.124 -3.500 84 2HD1 LEU 42 2HD2 LEU 42 -0.153 3.910 -4.900 85 3HD1 LEU 42 3HD2 LEU 42 1.550 4.309 -5.129 86 1HD2 LEU 42 1HD1 LEU 42 3.005 1.884 -5.631 87 2HD2 LEU 42 2HD1 LEU 42 3.009 1.289 -3.971 88 3HD2 LEU 42 3HD1 LEU 42 3.190 3.014 -4.289 89 H GLY 43 H GLY 43 -1.495 1.753 -1.037 90 1HA GLY 43 1HA GLY 43 -1.310 -0.861 0.064 91 2HA GLY 43 2HA GLY 43 -2.261 0.451 0.760 92 H GLN 44 H GLN 44 -3.924 0.779 -1.631 93 HA GLN 44 HA GLN 44 -6.068 -0.996 -1.016 94 1HB GLN 44 1HB GLN 44 -5.391 0.608 -3.506 95 2HB GLN 44 2HB GLN 44 -6.977 -0.089 -3.171 96 1HG GLN 44 1HG GLN 44 -7.161 1.246 -1.126 97 2HG GLN 44 2HG GLN 44 -5.542 1.897 -1.382 98 1HE2 GLN 44 1HE2 GLN 44 -7.730 3.680 -1.234 99 2HE2 GLN 44 2HE2 GLN 44 -8.017 4.345 -2.769 100 H HIS 45 H HIS 45 -3.384 -1.266 -3.298 101 HA HIS 45 HA HIS 45 -4.359 -3.386 -4.927 102 1HB HIS 45 2HB HIS 45 -2.317 -2.004 -5.298 103 2HB HIS 45 1HB HIS 45 -1.543 -2.819 -3.939 104 HD1 HIS 45 1HD HIS 45 -3.363 -3.911 -7.123 105 HD2 HIS 45 2HD HIS 45 -0.063 -4.973 -4.807 106 HE1 HIS 45 1HE HIS 45 -2.271 -5.875 -8.290 107 H ILE 46 H ILE 46 -2.678 -3.421 -1.788 108 HA ILE 46 HA ILE 46 -2.319 -6.232 -1.523 109 HB ILE 46 HB ILE 46 -2.907 -4.074 0.533 110 1HG1 ILE 46 2HG1 ILE 46 -0.260 -5.192 -0.440 111 2HG1 ILE 46 1HG1 ILE 46 -0.951 -3.661 -0.980 112 1HG2 ILE 46 1HG2 ILE 46 -3.137 -6.039 1.760 113 2HG2 ILE 46 2HG2 ILE 46 -1.402 -5.758 1.900 114 3HG2 ILE 46 3HG2 ILE 46 -2.013 -6.932 0.735 115 1HD1 ILE 46 1HD1 ILE 46 -0.424 -4.315 1.931 116 2HD1 ILE 46 2HD1 ILE 46 -0.851 -2.746 1.247 117 3HD1 ILE 46 3HD1 ILE 46 0.728 -3.456 0.908 118 H TYR 47 H TYR 47 -5.077 -4.139 -0.786 119 HA TYR 47 HA TYR 47 -6.721 -6.175 0.441 120 1HB TYR 47 2HB TYR 47 -7.251 -3.503 -0.897 121 2HB TYR 47 1HB TYR 47 -8.500 -4.424 -0.056 122 HD1 TYR 47 1HD TYR 47 -8.224 -4.944 2.393 123 HD2 TYR 47 2HD TYR 47 -5.607 -2.259 0.301 124 HE1 TYR 47 1HE TYR 47 -7.442 -4.020 4.558 125 HE2 TYR 47 2HE TYR 47 -4.823 -1.333 2.465 126 HH TYR 47 HH TYR 47 -4.687 -2.125 4.857 127 H GLU 48 H GLU 48 -6.134 -5.135 -2.865 128 HA GLU 48 HA GLU 48 -8.422 -6.418 -4.079 129 1HB GLU 48 2HB GLU 48 -5.692 -5.577 -5.104 130 2HB GLU 48 1HB GLU 48 -7.033 -6.057 -6.144 131 1HG GLU 48 2HG GLU 48 -7.167 -3.797 -4.128 132 2HG GLU 48 1HG GLU 48 -6.847 -3.571 -5.847 133 H THR 49 H THR 49 -5.489 -7.627 -2.753 134 HA THR 49 HA THR 49 -5.089 -9.929 -4.442 135 HB THR 49 HB THR 49 -4.421 -9.472 -1.515 136 HG1 THR 49 1HG THR 49 -2.588 -9.066 -3.563 137 1HG2 THR 49 1HG2 THR 49 -3.532 -11.426 -3.612 138 2HG2 THR 49 2HG2 THR 49 -3.913 -11.711 -1.913 139 3HG2 THR 49 3HG2 THR 49 -2.398 -10.927 -2.358 140 H TYR 50 H TYR 50 -6.900 -9.421 -1.406 141 HA TYR 50 HA TYR 50 -7.850 -12.223 -1.434 142 1HB TYR 50 1HB TYR 50 -8.565 -11.730 0.770 143 2HB TYR 50 2HB TYR 50 -7.109 -10.754 0.581 144 HD1 TYR 50 1HD TYR 50 -10.816 -10.679 0.565 145 HD2 TYR 50 2HD TYR 50 -7.207 -8.349 0.535 146 HE1 TYR 50 1HE TYR 50 -12.137 -8.628 1.016 147 HE2 TYR 50 2HE TYR 50 -8.528 -6.298 0.986 148 HH TYR 50 HH TYR 50 -11.256 -5.716 0.451 149 H GLY 51 H GLY 51 -8.816 -9.202 -2.699 150 1HA GLY 51 1HA GLY 51 -11.702 -9.713 -2.565 151 2HA GLY 51 2HA GLY 51 -10.924 -8.371 -3.405 152 1HN NH2 52 1H GLY 51 -12.045 -11.694 -3.750 153 2HN NH2 52 2H GLY 51 -11.771 -11.809 -5.423 Start of MODEL 12 1 1H ACE 33 1H ACE 33 8.402 13.833 -5.113 2 2H ACE 33 2H ACE 33 8.561 13.874 -3.356 3 3H ACE 33 3H ACE 33 8.547 15.378 -4.275 4 H PHE 34 H PHE 34 6.374 12.839 -5.218 5 HA PHE 34 HA PHE 34 4.042 14.482 -4.967 6 1HB PHE 34 2HB PHE 34 2.919 12.221 -5.344 7 2HB PHE 34 1HB PHE 34 4.139 12.664 -6.536 8 HD1 PHE 34 1HD PHE 34 5.932 11.215 -6.967 9 HD2 PHE 34 2HD PHE 34 3.732 10.826 -3.298 10 HE1 PHE 34 1HE PHE 34 7.211 9.161 -6.417 11 HE2 PHE 34 2HE PHE 34 5.010 8.773 -2.749 12 HZ PHE 34 HZ PHE 34 6.749 7.941 -4.309 13 HA PRO 35 HA PRO 35 3.056 14.302 -0.698 14 1HB PRO 35 2HB PRO 35 0.345 13.932 -0.797 15 2HB PRO 35 1HB PRO 35 1.127 15.498 -1.091 16 1HG PRO 35 2HG PRO 35 0.114 13.486 -3.049 17 2HG PRO 35 1HG PRO 35 -0.031 15.249 -3.073 18 1HD PRO 35 2HD PRO 35 1.792 13.920 -4.567 19 2HD PRO 35 1HD PRO 35 2.095 15.541 -3.911 20 H ARG 36 H ARG 36 2.372 12.726 0.911 21 HA ARG 36 HA ARG 36 2.998 10.011 0.258 22 1HB ARG 36 2HB ARG 36 3.329 10.925 2.467 23 2HB ARG 36 1HB ARG 36 1.625 11.357 2.601 24 1HG ARG 36 2HG ARG 36 2.287 9.233 3.823 25 2HG ARG 36 1HG ARG 36 0.963 9.047 2.673 26 1HD ARG 36 2HD ARG 36 2.546 8.197 0.974 27 2HD ARG 36 1HD ARG 36 3.882 8.387 2.128 28 HE ARG 36 HE ARG 36 1.784 6.325 2.245 29 1HH1 ARG 36 1HH2 ARG 36 3.896 8.316 4.094 30 2HH1 ARG 36 2HH2 ARG 36 4.213 7.103 5.289 31 1HH2 ARG 36 1HH1 ARG 36 2.302 4.674 3.717 32 2HH2 ARG 36 2HH1 ARG 36 3.310 5.043 5.077 33 H ILE 37 H ILE 37 0.010 11.799 0.135 34 HA ILE 37 HA ILE 37 -1.933 9.779 0.471 35 HB ILE 37 HB ILE 37 -1.836 12.085 -1.507 36 1HG1 ILE 37 2HG1 ILE 37 -1.401 12.923 0.703 37 2HG1 ILE 37 1HG1 ILE 37 -3.101 13.252 0.362 38 1HG2 ILE 37 1HG2 ILE 37 -4.358 12.004 -1.108 39 2HG2 ILE 37 2HG2 ILE 37 -4.096 10.424 -0.369 40 3HG2 ILE 37 3HG2 ILE 37 -3.692 10.682 -2.067 41 1HD1 ILE 37 1HD1 ILE 37 -3.464 12.233 2.365 42 2HD1 ILE 37 2HD1 ILE 37 -1.896 11.425 2.346 43 3HD1 ILE 37 3HD1 ILE 37 -3.250 10.743 1.445 44 H TRP 38 H TRP 38 0.418 10.203 -2.049 45 HA TRP 38 HA TRP 38 -0.987 8.650 -4.082 46 1HB TRP 38 2HB TRP 38 1.840 9.626 -3.636 47 2HB TRP 38 1HB TRP 38 1.401 8.662 -5.048 48 HD1 TRP 38 HD TRP 38 1.368 12.134 -3.749 49 HE1 TRP 38 1HE TRP 38 0.092 13.685 -5.364 50 HE3 TRP 38 3HE TRP 38 -0.828 8.648 -6.765 51 HZ2 TRP 38 2HZ TRP 38 -1.633 13.474 -7.638 52 HZ3 TRP 38 3HZ TRP 38 -2.280 9.349 -8.647 53 HH2 TRP 38 HH TRP 38 -2.686 11.756 -9.086 54 H LEU 39 H LEU 39 1.332 7.947 -1.496 55 HA LEU 39 HA LEU 39 1.903 5.228 -2.339 56 1HB LEU 39 2HB LEU 39 3.283 6.731 -0.843 57 2HB LEU 39 1HB LEU 39 2.061 6.504 0.407 58 HG LEU 39 HG LEU 39 2.421 4.002 0.146 59 1HD1 LEU 39 1HD1 LEU 39 4.719 5.055 -1.520 60 2HD1 LEU 39 2HD1 LEU 39 3.478 3.899 -2.005 61 3HD1 LEU 39 3HD1 LEU 39 4.705 3.433 -0.827 62 1HD2 LEU 39 1HD2 LEU 39 3.453 4.645 2.078 63 2HD2 LEU 39 2HD2 LEU 39 4.281 5.996 1.302 64 3HD2 LEU 39 3HD2 LEU 39 4.926 4.361 1.150 65 H HIS 40 H HIS 40 -0.523 6.766 -0.291 66 HA HIS 40 HA HIS 40 -1.540 4.462 1.040 67 1HB HIS 40 2HB HIS 40 -2.026 6.874 1.525 68 2HB HIS 40 1HB HIS 40 -3.005 6.935 0.059 69 HD1 HIS 40 1HD HIS 40 -2.820 4.882 3.275 70 HD2 HIS 40 2HD HIS 40 -5.634 6.199 0.494 71 HE1 HIS 40 1HE HIS 40 -5.083 4.147 4.143 72 H ASN 41 H ASN 41 -2.221 5.826 -2.155 73 HA ASN 41 HA ASN 41 -4.488 4.264 -2.862 74 1HB ASN 41 2HB ASN 41 -3.426 6.252 -4.041 75 2HB ASN 41 1HB ASN 41 -2.205 5.137 -4.658 76 1HD2 ASN 41 1HD2 ASN 41 -3.596 6.255 -6.667 77 2HD2 ASN 41 2HD2 ASN 41 -4.796 5.222 -7.279 78 H LEU 42 H LEU 42 -1.021 3.525 -2.955 79 HA LEU 42 HA LEU 42 -1.144 1.108 -4.476 80 1HB LEU 42 2HB LEU 42 0.888 2.423 -3.914 81 2HB LEU 42 1HB LEU 42 0.710 1.951 -2.224 82 HG LEU 42 HG LEU 42 0.773 -0.476 -3.063 83 1HD1 LEU 42 1HD1 LEU 42 2.304 0.487 -5.417 84 2HD1 LEU 42 2HD1 LEU 42 0.551 0.645 -5.523 85 3HD1 LEU 42 3HD1 LEU 42 1.279 -0.937 -5.247 86 1HD2 LEU 42 1HD2 LEU 42 2.659 0.670 -1.907 87 2HD2 LEU 42 2HD2 LEU 42 3.244 1.239 -3.470 88 3HD2 LEU 42 3HD2 LEU 42 3.222 -0.488 -3.112 89 H GLY 43 H GLY 43 -1.661 1.778 -1.034 90 1HA GLY 43 1HA GLY 43 -1.622 -0.902 -0.080 91 2HA GLY 43 2HA GLY 43 -2.514 0.419 0.677 92 H GLN 44 H GLN 44 -4.096 0.941 -1.764 93 HA GLN 44 HA GLN 44 -6.325 -0.794 -1.246 94 1HB GLN 44 2HB GLN 44 -6.361 1.541 -2.163 95 2HB GLN 44 1HB GLN 44 -5.705 0.916 -3.677 96 1HG GLN 44 2HG GLN 44 -7.668 -0.575 -3.903 97 2HG GLN 44 1HG GLN 44 -8.327 0.076 -2.401 98 1HE2 GLN 44 1HE2 GLN 44 -9.940 0.424 -4.593 99 2HE2 GLN 44 2HE2 GLN 44 -9.891 2.031 -5.140 100 H HIS 45 H HIS 45 -3.631 -0.970 -3.502 101 HA HIS 45 HA HIS 45 -4.728 -2.879 -5.340 102 1HB HIS 45 2HB HIS 45 -2.685 -1.475 -5.649 103 2HB HIS 45 1HB HIS 45 -1.865 -2.447 -4.427 104 HD1 HIS 45 1HD HIS 45 -3.766 -3.062 -7.686 105 HD2 HIS 45 2HD HIS 45 -0.542 -4.599 -5.536 106 HE1 HIS 45 1HE HIS 45 -2.783 -4.920 -9.099 107 H ILE 46 H ILE 46 -2.948 -3.243 -2.276 108 HA ILE 46 HA ILE 46 -2.657 -6.097 -2.373 109 HB ILE 46 HB ILE 46 -1.532 -4.316 -0.893 110 1HG1 ILE 46 2HG1 ILE 46 -2.641 -6.696 0.609 111 2HG1 ILE 46 1HG1 ILE 46 -1.395 -6.850 -0.629 112 1HG2 ILE 46 1HG2 ILE 46 -3.442 -4.754 1.262 113 2HG2 ILE 46 2HG2 ILE 46 -4.179 -3.901 -0.094 114 3HG2 ILE 46 3HG2 ILE 46 -2.740 -3.243 0.684 115 1HD1 ILE 46 1HD1 ILE 46 -1.100 -4.933 1.686 116 2HD1 ILE 46 2HD1 ILE 46 0.158 -5.560 0.621 117 3HD1 ILE 46 3HD1 ILE 46 -0.597 -6.619 1.813 118 H TYR 47 H TYR 47 -5.378 -4.046 -1.740 119 HA TYR 47 HA TYR 47 -6.938 -5.771 -0.063 120 1HB TYR 47 2HB TYR 47 -7.332 -3.352 -0.513 121 2HB TYR 47 1HB TYR 47 -7.787 -3.755 -2.168 122 HD1 TYR 47 1HD TYR 47 -8.742 -4.064 1.392 123 HD2 TYR 47 2HD TYR 47 -9.905 -4.811 -2.676 124 HE1 TYR 47 1HE TYR 47 -11.055 -4.556 2.143 125 HE2 TYR 47 2HE TYR 47 -12.218 -5.301 -1.925 126 HH TYR 47 HH TYR 47 -13.114 -6.163 0.814 127 H GLU 48 H GLU 48 -6.416 -5.652 -3.549 128 HA GLU 48 HA GLU 48 -8.582 -7.398 -4.307 129 1HB GLU 48 2HB GLU 48 -5.905 -6.733 -5.575 130 2HB GLU 48 1HB GLU 48 -7.223 -7.559 -6.406 131 1HG GLU 48 2HG GLU 48 -8.694 -5.614 -6.001 132 2HG GLU 48 1HG GLU 48 -7.370 -4.788 -5.180 133 H THR 49 H THR 49 -5.322 -7.940 -3.110 134 HA THR 49 HA THR 49 -4.970 -10.662 -3.900 135 HB THR 49 HB THR 49 -4.022 -9.181 -1.423 136 HG1 THR 49 1HG THR 49 -3.644 -8.467 -3.798 137 1HG2 THR 49 1HG2 THR 49 -2.030 -10.781 -1.811 138 2HG2 THR 49 2HG2 THR 49 -3.146 -11.708 -2.814 139 3HG2 THR 49 3HG2 THR 49 -3.495 -11.460 -1.103 140 H TYR 50 H TYR 50 -6.653 -9.190 -1.148 141 HA TYR 50 HA TYR 50 -7.092 -11.608 0.349 142 1HB TYR 50 1HB TYR 50 -8.597 -8.977 0.159 143 2HB TYR 50 2HB TYR 50 -8.854 -10.179 1.423 144 HD1 TYR 50 1HD TYR 50 -7.094 -10.660 3.086 145 HD2 TYR 50 2HD TYR 50 -6.593 -7.612 0.100 146 HE1 TYR 50 1HE TYR 50 -5.182 -9.726 4.359 147 HE2 TYR 50 2HE TYR 50 -4.681 -6.679 1.373 148 HH TYR 50 HH TYR 50 -3.704 -6.679 3.484 149 H GLY 51 H GLY 51 -8.797 -10.078 -2.340 150 1HA GLY 51 2HA GLY 51 -10.919 -12.161 -2.182 151 2HA GLY 51 1HA GLY 51 -11.026 -10.674 -3.125 152 1HN NH2 52 1H GLY 51 -10.679 -10.962 -5.327 153 2HN NH2 52 2H GLY 51 -9.787 -12.229 -6.020 Start of MODEL 13 1 1H ACE 33 1H ACE 33 7.544 13.028 -6.346 2 2H ACE 33 2H ACE 33 7.698 14.194 -5.032 3 3H ACE 33 3H ACE 33 7.449 14.756 -6.684 4 H PHE 34 H PHE 34 5.581 12.057 -6.367 5 HA PHE 34 HA PHE 34 3.093 13.504 -6.392 6 1HB PHE 34 2HB PHE 34 4.054 10.676 -6.294 7 2HB PHE 34 1HB PHE 34 2.362 10.971 -5.892 8 HD1 PHE 34 1HD PHE 34 0.806 11.068 -7.625 9 HD2 PHE 34 2HD PHE 34 4.927 11.948 -8.454 10 HE1 PHE 34 1HE PHE 34 0.272 11.296 -10.037 11 HE2 PHE 34 2HE PHE 34 4.394 12.176 -10.865 12 HZ PHE 34 HZ PHE 34 2.066 11.851 -11.657 13 HA PRO 35 HA PRO 35 2.363 14.262 -2.123 14 1HB PRO 35 2HB PRO 35 -0.300 13.662 -1.948 15 2HB PRO 35 1HB PRO 35 0.303 15.174 -2.653 16 1HG PRO 35 2HG PRO 35 -0.641 12.691 -4.003 17 2HG PRO 35 1HG PRO 35 -0.906 14.384 -4.445 18 1HD PRO 35 2HD PRO 35 0.935 12.779 -5.658 19 2HD PRO 35 1HD PRO 35 1.102 14.542 -5.535 20 H ARG 36 H ARG 36 2.164 12.963 -0.197 21 HA ARG 36 HA ARG 36 2.834 10.205 -0.426 22 1HB ARG 36 2HB ARG 36 3.334 11.558 1.536 23 2HB ARG 36 1HB ARG 36 1.616 11.830 1.826 24 1HG ARG 36 2HG ARG 36 2.757 9.993 3.231 25 2HG ARG 36 1HG ARG 36 1.245 9.565 2.432 26 1HD ARG 36 2HD ARG 36 2.539 8.547 0.559 27 2HD ARG 36 1HD ARG 36 4.044 8.931 1.420 28 HE ARG 36 HE ARG 36 2.223 6.774 2.094 29 1HH1 ARG 36 1HH1 ARG 36 4.506 9.082 3.261 30 2HH1 ARG 36 2HH1 ARG 36 4.777 8.252 4.755 31 1HH2 ARG 36 1HH2 ARG 36 2.497 5.730 4.086 32 2HH2 ARG 36 2HH2 ARG 36 3.643 6.358 5.223 33 H ILE 37 H ILE 37 -0.293 11.835 -0.153 34 HA ILE 37 HA ILE 37 -1.994 9.719 0.561 35 HB ILE 37 HB ILE 37 -2.335 11.893 -1.540 36 1HG1 ILE 37 2HG1 ILE 37 -3.139 11.841 1.385 37 2HG1 ILE 37 1HG1 ILE 37 -1.699 12.652 0.766 38 1HG2 ILE 37 1HG2 ILE 37 -4.012 9.736 -1.026 39 2HG2 ILE 37 2HG2 ILE 37 -4.490 11.253 -1.786 40 3HG2 ILE 37 3HG2 ILE 37 -4.699 11.033 -0.049 41 1HD1 ILE 37 1HD1 ILE 37 -3.207 14.414 0.725 42 2HD1 ILE 37 2HD1 ILE 37 -4.585 13.363 0.396 43 3HD1 ILE 37 3HD1 ILE 37 -3.449 13.761 -0.895 44 H TRP 38 H TRP 38 -0.163 10.233 -2.366 45 HA TRP 38 HA TRP 38 -1.585 8.405 -4.088 46 1HB TRP 38 2HB TRP 38 0.060 10.202 -4.739 47 2HB TRP 38 1HB TRP 38 1.346 9.198 -4.069 48 HD1 TRP 38 HD TRP 38 2.218 7.225 -5.491 49 HE1 TRP 38 1HE TRP 38 1.672 6.325 -7.844 50 HE3 TRP 38 3HE TRP 38 -2.003 9.914 -6.509 51 HZ2 TRP 38 2HZ TRP 38 -0.293 6.695 -9.887 52 HZ3 TRP 38 3HZ TRP 38 -3.190 9.620 -8.664 53 HH2 TRP 38 HH TRP 38 -2.342 8.015 -10.353 54 H LEU 39 H LEU 39 1.101 8.048 -1.779 55 HA LEU 39 HA LEU 39 1.781 5.334 -2.410 56 1HB LEU 39 1HB LEU 39 3.089 7.004 -1.053 57 2HB LEU 39 2HB LEU 39 1.911 6.800 0.245 58 HG LEU 39 HG LEU 39 2.423 4.330 0.208 59 1HD1 LEU 39 1HD1 LEU 39 5.028 4.593 -1.008 60 2HD1 LEU 39 2HD1 LEU 39 3.781 5.071 -2.161 61 3HD1 LEU 39 3HD1 LEU 39 3.727 3.474 -1.415 62 1HD2 LEU 39 1HD2 LEU 39 4.946 4.851 1.019 63 2HD2 LEU 39 2HD2 LEU 39 3.532 5.261 1.988 64 3HD2 LEU 39 3HD2 LEU 39 4.307 6.494 0.994 65 H HIS 40 H HIS 40 -0.667 6.791 -0.326 66 HA HIS 40 HA HIS 40 -1.487 4.437 1.081 67 1HB HIS 40 1HB HIS 40 -2.050 6.800 1.648 68 2HB HIS 40 2HB HIS 40 -3.065 6.885 0.209 69 HD1 HIS 40 1HD HIS 40 -2.753 4.640 3.291 70 HD2 HIS 40 2HD HIS 40 -5.677 6.176 0.748 71 HE1 HIS 40 1HE HIS 40 -4.981 3.863 4.210 72 H ASN 41 H ASN 41 -2.379 5.788 -2.065 73 HA ASN 41 HA ASN 41 -4.613 4.110 -2.648 74 1HB ASN 41 2HB ASN 41 -3.783 6.196 -3.838 75 2HB ASN 41 1HB ASN 41 -2.526 5.194 -4.563 76 1HD2 ASN 41 1HD2 ASN 41 -3.103 4.396 -6.585 77 2HD2 ASN 41 2HD2 ASN 41 -4.690 4.070 -7.093 78 H LEU 42 H LEU 42 -1.119 3.620 -2.990 79 HA LEU 42 HA LEU 42 -1.118 1.275 -4.592 80 1HB LEU 42 2HB LEU 42 0.688 2.088 -2.288 81 2HB LEU 42 1HB LEU 42 1.106 0.943 -3.562 82 HG LEU 42 HG LEU 42 0.482 3.890 -3.913 83 1HD1 LEU 42 1HD1 LEU 42 2.724 4.224 -3.987 84 2HD1 LEU 42 2HD1 LEU 42 2.992 2.771 -4.951 85 3HD1 LEU 42 3HD1 LEU 42 2.847 2.652 -3.197 86 1HD2 LEU 42 1HD2 LEU 42 1.382 3.115 -6.321 87 2HD2 LEU 42 2HD2 LEU 42 -0.331 3.076 -5.907 88 3HD2 LEU 42 3HD2 LEU 42 0.631 1.601 -5.818 89 H GLY 43 H GLY 43 -1.620 1.718 -1.107 90 1HA GLY 43 1HA GLY 43 -1.457 -0.971 -0.263 91 2HA GLY 43 2HA GLY 43 -2.491 0.240 0.495 92 H GLN 44 H GLN 44 -3.917 0.678 -2.118 93 HA GLN 44 HA GLN 44 -6.139 -1.040 -1.741 94 1HB GLN 44 2HB GLN 44 -6.010 1.145 -2.995 95 2HB GLN 44 1HB GLN 44 -5.198 0.286 -4.305 96 1HG GLN 44 2HG GLN 44 -7.149 -1.204 -4.543 97 2HG GLN 44 1HG GLN 44 -7.960 -0.360 -3.223 98 1HE2 GLN 44 1HE2 GLN 44 -9.305 -0.333 -5.628 99 2HE2 GLN 44 2HE2 GLN 44 -9.188 1.190 -6.370 100 H HIS 45 H HIS 45 -3.239 -1.402 -3.739 101 HA HIS 45 HA HIS 45 -4.057 -3.636 -5.313 102 1HB HIS 45 2HB HIS 45 -1.365 -2.780 -4.204 103 2HB HIS 45 1HB HIS 45 -1.574 -3.975 -5.484 104 HD1 HIS 45 1HD HIS 45 -2.102 -0.301 -4.761 105 HD2 HIS 45 2HD HIS 45 -2.135 -2.896 -8.022 106 HE1 HIS 45 1HE HIS 45 -2.245 1.152 -6.830 107 H ILE 46 H ILE 46 -2.719 -3.426 -2.031 108 HA ILE 46 HA ILE 46 -2.292 -6.257 -1.667 109 HB ILE 46 HB ILE 46 -2.814 -4.002 0.298 110 1HG1 ILE 46 2HG1 ILE 46 -0.192 -5.146 -0.710 111 2HG1 ILE 46 1HG1 ILE 46 -0.906 -3.642 -1.290 112 1HG2 ILE 46 1HG2 ILE 46 -1.196 -5.688 1.616 113 2HG2 ILE 46 2HG2 ILE 46 -2.011 -6.862 0.583 114 3HG2 ILE 46 3HG2 ILE 46 -2.952 -5.845 1.674 115 1HD1 ILE 46 1HD1 ILE 46 0.720 -4.030 1.018 116 2HD1 ILE 46 2HD1 ILE 46 -0.896 -3.596 1.576 117 3HD1 ILE 46 3HD1 ILE 46 -0.033 -2.535 0.463 118 H TYR 47 H TYR 47 -4.997 -4.077 -0.935 119 HA TYR 47 HA TYR 47 -6.630 -6.034 0.415 120 1HB TYR 47 2HB TYR 47 -7.240 -3.456 -1.066 121 2HB TYR 47 1HB TYR 47 -8.398 -4.304 -0.041 122 HD1 TYR 47 1HD TYR 47 -5.768 -1.895 -0.118 123 HD2 TYR 47 2HD TYR 47 -7.633 -4.836 2.396 124 HE1 TYR 47 1HE TYR 47 -4.800 -0.797 1.883 125 HE2 TYR 47 2HE TYR 47 -6.664 -3.738 4.398 126 HH TYR 47 HH TYR 47 -4.242 -1.929 4.510 127 H GLU 48 H GLU 48 -6.148 -5.167 -2.960 128 HA GLU 48 HA GLU 48 -8.493 -6.467 -4.023 129 1HB GLU 48 2HB GLU 48 -7.119 -4.735 -5.159 130 2HB GLU 48 1HB GLU 48 -5.780 -5.881 -5.256 131 1HG GLU 48 2HG GLU 48 -7.340 -7.435 -6.516 132 2HG GLU 48 1HG GLU 48 -8.492 -6.102 -6.589 133 H THR 49 H THR 49 -5.552 -7.689 -2.723 134 HA THR 49 HA THR 49 -5.355 -10.119 -4.297 135 HB THR 49 HB THR 49 -4.348 -9.415 -1.520 136 HG1 THR 49 1HG THR 49 -3.516 -7.940 -2.887 137 1HG2 THR 49 1HG2 THR 49 -3.457 -11.487 -3.544 138 2HG2 THR 49 2HG2 THR 49 -4.202 -11.808 -1.979 139 3HG2 THR 49 3HG2 THR 49 -2.590 -11.096 -2.058 140 H TYR 50 H TYR 50 -6.800 -9.322 -1.125 141 HA TYR 50 HA TYR 50 -7.753 -12.081 -0.753 142 1HB TYR 50 1HB TYR 50 -8.304 -11.315 1.405 143 2HB TYR 50 2HB TYR 50 -6.933 -10.293 0.978 144 HD1 TYR 50 1HD TYR 50 -10.647 -10.427 1.120 145 HD2 TYR 50 2HD TYR 50 -7.174 -7.930 0.735 146 HE1 TYR 50 1HE TYR 50 -12.065 -8.412 1.400 147 HE2 TYR 50 2HE TYR 50 -8.591 -5.916 1.016 148 HH TYR 50 HH TYR 50 -12.090 -6.200 1.628 149 H GLY 51 H GLY 51 -8.899 -9.181 -2.230 150 1HA GLY 51 2HA GLY 51 -11.744 -9.870 -1.953 151 2HA GLY 51 1HA GLY 51 -11.092 -8.499 -2.850 152 1HN NH2 52 1H GLY 51 -12.133 -8.904 -4.871 153 2HN NH2 52 2H GLY 51 -11.844 -10.297 -5.798 Start of MODEL 14 1 1H ACE 33 1H ACE 33 -4.759 16.424 0.419 2 2H ACE 33 2H ACE 33 -4.774 16.482 -1.343 3 3H ACE 33 3H ACE 33 -4.497 17.956 -0.415 4 H PHE 34 H PHE 34 -2.862 15.799 1.334 5 HA PHE 34 HA PHE 34 -0.265 16.665 0.491 6 1HB PHE 34 2HB PHE 34 -1.499 15.173 2.567 7 2HB PHE 34 1HB PHE 34 -0.227 14.149 1.901 8 HD1 PHE 34 1HD PHE 34 -0.608 17.846 2.467 9 HD2 PHE 34 2HD PHE 34 1.750 14.314 3.118 10 HE1 PHE 34 1HE PHE 34 1.102 19.204 3.642 11 HE2 PHE 34 2HE PHE 34 3.460 15.673 4.292 12 HZ PHE 34 HZ PHE 34 3.136 18.118 4.555 13 HA PRO 35 HA PRO 35 0.423 14.070 -2.992 14 1HB PRO 35 2HB PRO 35 3.137 13.782 -2.832 15 2HB PRO 35 1HB PRO 35 2.358 15.259 -3.428 16 1HG PRO 35 2HG PRO 35 3.523 14.670 -0.749 17 2HG PRO 35 1HG PRO 35 3.598 16.155 -1.708 18 1HD PRO 35 2HD PRO 35 1.905 15.807 0.400 19 2HD PRO 35 1HD PRO 35 1.553 16.881 -0.969 20 H ARG 36 H ARG 36 1.365 13.263 0.264 21 HA ARG 36 HA ARG 36 2.375 10.617 -0.156 22 1HB ARG 36 2HB ARG 36 2.629 11.858 1.930 23 2HB ARG 36 1HB ARG 36 0.880 11.907 2.150 24 1HG ARG 36 2HG ARG 36 2.130 10.104 3.475 25 2HG ARG 36 1HG ARG 36 0.762 9.549 2.512 26 1HD ARG 36 2HD ARG 36 2.676 8.042 2.162 27 2HD ARG 36 1HD ARG 36 2.380 8.956 0.670 28 HE ARG 36 HE ARG 36 4.375 9.920 2.689 29 1HH1 ARG 36 1HH1 ARG 36 5.623 7.985 0.888 30 2HH1 ARG 36 2HH1 ARG 36 6.136 8.953 -0.454 31 1HH2 ARG 36 1HH2 ARG 36 4.090 11.634 0.359 32 2HH2 ARG 36 2HH2 ARG 36 5.267 11.020 -0.754 33 H ILE 37 H ILE 37 -0.906 11.906 -0.023 34 HA ILE 37 HA ILE 37 -2.446 9.621 0.492 35 HB ILE 37 HB ILE 37 -2.830 11.832 -1.558 36 1HG1 ILE 37 2HG1 ILE 37 -3.875 11.572 1.277 37 2HG1 ILE 37 1HG1 ILE 37 -2.467 12.535 0.827 38 1HG2 ILE 37 1HG2 ILE 37 -4.587 10.525 -2.186 39 2HG2 ILE 37 2HG2 ILE 37 -5.324 11.114 -0.697 40 3HG2 ILE 37 3HG2 ILE 37 -4.509 9.550 -0.718 41 1HD1 ILE 37 1HD1 ILE 37 -4.115 13.601 -0.926 42 2HD1 ILE 37 2HD1 ILE 37 -4.170 14.133 0.754 43 3HD1 ILE 37 3HD1 ILE 37 -5.363 12.980 0.154 44 H TRP 38 H TRP 38 -0.422 10.359 -2.238 45 HA TRP 38 HA TRP 38 -1.560 8.467 -4.114 46 1HB TRP 38 2HB TRP 38 -0.076 10.463 -4.585 47 2HB TRP 38 1HB TRP 38 1.267 9.548 -3.902 48 HD1 TRP 38 HD TRP 38 -0.993 9.755 -6.940 49 HE1 TRP 38 1HE TRP 38 -0.091 8.183 -8.774 50 HE3 TRP 38 3HE TRP 38 2.628 7.306 -4.299 51 HZ2 TRP 38 2HZ TRP 38 1.904 6.156 -9.080 52 HZ3 TRP 38 3HZ TRP 38 4.013 5.562 -5.386 53 HH2 TRP 38 HH TRP 38 3.656 4.984 -7.770 54 H LEU 39 H LEU 39 0.879 8.296 -1.554 55 HA LEU 39 HA LEU 39 1.903 5.675 -2.260 56 1HB LEU 39 2HB LEU 39 3.082 7.371 -0.878 57 2HB LEU 39 1HB LEU 39 1.843 7.201 0.366 58 HG LEU 39 HG LEU 39 2.451 4.662 0.270 59 1HD1 LEU 39 1HD1 LEU 39 4.609 5.975 -1.315 60 2HD1 LEU 39 2HD1 LEU 39 3.925 4.357 -1.472 61 3HD1 LEU 39 3HD1 LEU 39 5.091 4.700 -0.195 62 1HD2 LEU 39 1HD2 LEU 39 2.885 6.074 2.218 63 2HD2 LEU 39 2HD2 LEU 39 4.318 6.747 1.442 64 3HD2 LEU 39 3HD2 LEU 39 4.289 5.049 1.917 65 H HIS 40 H HIS 40 -0.798 6.876 -0.363 66 HA HIS 40 HA HIS 40 -1.392 4.414 1.037 67 1HB HIS 40 2HB HIS 40 -2.941 6.915 0.307 68 2HB HIS 40 1HB HIS 40 -3.622 5.636 1.314 69 HD1 HIS 40 1HD HIS 40 -2.382 5.165 3.622 70 HD2 HIS 40 2HD HIS 40 -1.131 8.601 1.620 71 HE1 HIS 40 1HE HIS 40 -1.079 6.539 5.304 72 H ASN 41 H ASN 41 -2.211 5.735 -2.117 73 HA ASN 41 HA ASN 41 -4.417 4.050 -2.788 74 1HB ASN 41 1HB ASN 41 -2.214 5.327 -4.442 75 2HB ASN 41 2HB ASN 41 -3.690 4.643 -5.123 76 1HD2 ASN 41 1HD2 ASN 41 -5.628 5.513 -3.291 77 2HD2 ASN 41 2HD2 ASN 41 -5.687 7.209 -3.281 78 H LEU 42 H LEU 42 -0.905 3.566 -3.036 79 HA LEU 42 HA LEU 42 -0.893 1.169 -4.572 80 1HB LEU 42 2HB LEU 42 1.052 2.617 -3.977 81 2HB LEU 42 1HB LEU 42 0.937 2.048 -2.312 82 HG LEU 42 HG LEU 42 1.156 -0.321 -3.264 83 1HD1 LEU 42 1HD1 LEU 42 2.490 0.922 -5.627 84 2HD1 LEU 42 2HD1 LEU 42 0.731 0.806 -5.657 85 3HD1 LEU 42 3HD1 LEU 42 1.707 -0.652 -5.479 86 1HD2 LEU 42 1HD2 LEU 42 3.025 0.628 -2.107 87 2HD2 LEU 42 2HD2 LEU 42 3.385 1.717 -3.446 88 3HD2 LEU 42 3HD2 LEU 42 3.665 -0.015 -3.619 89 H GLY 43 H GLY 43 -1.323 1.711 -1.084 90 1HA GLY 43 1HA GLY 43 -1.170 -1.024 -0.272 91 2HA GLY 43 2HA GLY 43 -2.015 0.246 0.615 92 H GLN 44 H GLN 44 -3.694 0.827 -1.820 93 HA GLN 44 HA GLN 44 -5.936 -0.848 -1.185 94 1HB GLN 44 2HB GLN 44 -5.274 0.904 -3.576 95 2HB GLN 44 1HB GLN 44 -6.881 0.274 -3.217 96 1HG GLN 44 2HG GLN 44 -6.890 1.451 -1.067 97 2HG GLN 44 1HG GLN 44 -5.251 2.032 -1.358 98 1HE2 GLN 44 1HE2 GLN 44 -7.373 3.890 -0.970 99 2HE2 GLN 44 2HE2 GLN 44 -7.673 4.694 -2.434 100 H HIS 45 H HIS 45 -3.332 -1.129 -3.540 101 HA HIS 45 HA HIS 45 -4.497 -3.030 -5.315 102 1HB HIS 45 2HB HIS 45 -1.666 -2.501 -4.367 103 2HB HIS 45 1HB HIS 45 -2.046 -3.593 -5.700 104 HD1 HIS 45 1HD HIS 45 -2.394 0.051 -4.701 105 HD2 HIS 45 2HD HIS 45 -2.610 -2.317 -8.125 106 HE1 HIS 45 1HE HIS 45 -2.585 1.642 -6.661 107 H ILE 46 H ILE 46 -2.842 -3.428 -2.194 108 HA ILE 46 HA ILE 46 -2.676 -6.298 -2.243 109 HB ILE 46 HB ILE 46 -1.524 -4.544 -0.742 110 1HG1 ILE 46 2HG1 ILE 46 -2.782 -6.847 0.760 111 2HG1 ILE 46 1HG1 ILE 46 -1.529 -7.090 -0.456 112 1HG2 ILE 46 1HG2 ILE 46 -3.614 -4.916 1.294 113 2HG2 ILE 46 2HG2 ILE 46 -4.125 -3.920 -0.069 114 3HG2 ILE 46 3HG2 ILE 46 -2.704 -3.466 0.870 115 1HD1 ILE 46 1HD1 ILE 46 -0.772 -6.846 2.008 116 2HD1 ILE 46 2HD1 ILE 46 -1.149 -5.134 1.811 117 3HD1 ILE 46 3HD1 ILE 46 0.079 -5.888 0.796 118 H TYR 47 H TYR 47 -5.294 -4.080 -1.653 119 HA TYR 47 HA TYR 47 -7.012 -5.716 -0.060 120 1HB TYR 47 2HB TYR 47 -7.262 -3.283 -0.518 121 2HB TYR 47 1HB TYR 47 -7.654 -3.656 -2.196 122 HD1 TYR 47 1HD TYR 47 -9.806 -4.556 -2.819 123 HD2 TYR 47 2HD TYR 47 -8.799 -3.952 1.313 124 HE1 TYR 47 1HE TYR 47 -12.178 -4.914 -2.188 125 HE2 TYR 47 2HE TYR 47 -11.171 -4.310 1.944 126 HH TYR 47 HH TYR 47 -13.652 -4.076 -0.032 127 H GLU 48 H GLU 48 -6.438 -5.565 -3.548 128 HA GLU 48 HA GLU 48 -8.631 -7.231 -4.367 129 1HB GLU 48 2HB GLU 48 -7.266 -5.720 -5.809 130 2HB GLU 48 1HB GLU 48 -5.890 -6.805 -5.604 131 1HG GLU 48 2HG GLU 48 -7.282 -8.655 -6.569 132 2HG GLU 48 1HG GLU 48 -8.551 -7.476 -6.896 133 H THR 49 H THR 49 -5.468 -7.914 -3.024 134 HA THR 49 HA THR 49 -5.176 -10.639 -3.844 135 HB THR 49 HB THR 49 -4.291 -9.248 -1.293 136 HG1 THR 49 1HG THR 49 -3.028 -9.455 -3.822 137 1HG2 THR 49 1HG2 THR 49 -2.327 -10.872 -1.632 138 2HG2 THR 49 2HG2 THR 49 -3.382 -11.726 -2.757 139 3HG2 THR 49 3HG2 THR 49 -3.845 -11.566 -1.063 140 H TYR 50 H TYR 50 -6.920 -9.134 -1.146 141 HA TYR 50 HA TYR 50 -7.524 -11.547 0.296 142 1HB TYR 50 1HB TYR 50 -8.917 -8.859 0.069 143 2HB TYR 50 2HB TYR 50 -9.276 -10.064 1.307 144 HD1 TYR 50 1HD TYR 50 -7.645 -10.599 3.064 145 HD2 TYR 50 2HD TYR 50 -6.830 -7.603 0.095 146 HE1 TYR 50 1HE TYR 50 -5.758 -9.753 4.434 147 HE2 TYR 50 2HE TYR 50 -4.944 -6.757 1.465 148 HH TYR 50 HH TYR 50 -4.063 -6.798 3.602 149 H GLY 51 H GLY 51 -9.034 -9.929 -2.454 150 1HA GLY 51 2HA GLY 51 -10.294 -11.433 -4.013 151 2HA GLY 51 1HA GLY 51 -11.012 -12.173 -2.582 152 1HN NH2 52 1H GLY 51 -11.615 -9.903 -4.992 153 2HN NH2 52 2H GLY 51 -12.811 -8.992 -4.204 Start of MODEL 15 1 1H ACE 33 1H ACE 33 4.745 11.289 -5.950 2 2H ACE 33 2H ACE 33 3.220 12.070 -5.533 3 3H ACE 33 3H ACE 33 3.516 10.402 -5.048 4 H PHE 34 H PHE 34 4.777 13.709 -4.581 5 HA PHE 34 HA PHE 34 6.487 13.215 -2.388 6 1HB PHE 34 2HB PHE 34 6.085 15.325 -3.789 7 2HB PHE 34 1HB PHE 34 4.707 15.638 -2.733 8 HD1 PHE 34 1HD PHE 34 5.104 17.036 -0.916 9 HD2 PHE 34 2HD PHE 34 8.296 14.573 -2.395 10 HE1 PHE 34 1HE PHE 34 6.631 17.990 0.790 11 HE2 PHE 34 2HE PHE 34 9.823 15.526 -0.691 12 HZ PHE 34 HZ PHE 34 8.991 17.235 0.903 13 HA PRO 35 HA PRO 35 2.753 13.970 0.488 14 1HB PRO 35 1HB PRO 35 0.247 13.570 -0.524 15 2HB PRO 35 2HB PRO 35 1.038 15.157 -0.491 16 1HG PRO 35 2HG PRO 35 0.691 13.252 -2.740 17 2HG PRO 35 1HG PRO 35 0.668 15.019 -2.742 18 1HD PRO 35 2HD PRO 35 2.797 13.485 -3.558 19 2HD PRO 35 1HD PRO 35 2.923 15.165 -3.004 20 H ARG 36 H ARG 36 2.190 12.248 1.809 21 HA ARG 36 HA ARG 36 2.781 9.576 1.026 22 1HB ARG 36 2HB ARG 36 2.885 10.339 3.321 23 2HB ARG 36 1HB ARG 36 1.176 10.774 3.301 24 1HG ARG 36 2HG ARG 36 1.702 8.562 4.432 25 2HG ARG 36 1HG ARG 36 0.508 8.469 3.138 26 1HD ARG 36 2HD ARG 36 2.288 7.744 1.560 27 2HD ARG 36 1HD ARG 36 3.465 7.801 2.886 28 HE ARG 36 HE ARG 36 1.045 6.024 2.908 29 1HH1 ARG 36 1HH1 ARG 36 2.977 6.814 5.296 30 2HH1 ARG 36 2HH1 ARG 36 3.862 5.331 5.428 31 1HH2 ARG 36 1HH2 ARG 36 2.753 4.090 2.385 32 2HH2 ARG 36 2HH2 ARG 36 3.735 3.787 3.780 33 H ILE 37 H ILE 37 -0.095 11.457 0.590 34 HA ILE 37 HA ILE 37 -2.137 9.500 0.621 35 HB ILE 37 HB ILE 37 -1.721 11.845 -1.268 36 1HG1 ILE 37 2HG1 ILE 37 -1.524 12.631 0.994 37 2HG1 ILE 37 1HG1 ILE 37 -3.161 13.019 0.466 38 1HG2 ILE 37 1HG2 ILE 37 -3.539 10.308 -1.948 39 2HG2 ILE 37 2HG2 ILE 37 -4.179 11.857 -1.400 40 3HG2 ILE 37 3HG2 ILE 37 -4.250 10.449 -0.340 41 1HD1 ILE 37 1HD1 ILE 37 -3.723 12.001 2.440 42 2HD1 ILE 37 2HD1 ILE 37 -2.241 11.045 2.487 43 3HD1 ILE 37 3HD1 ILE 37 -3.585 10.541 1.461 44 H TRP 38 H TRP 38 0.525 9.933 -1.575 45 HA TRP 38 HA TRP 38 -0.618 8.508 -3.834 46 1HB TRP 38 2HB TRP 38 2.117 9.367 -2.907 47 2HB TRP 38 1HB TRP 38 1.943 8.353 -4.340 48 HD1 TRP 38 HD TRP 38 1.908 11.866 -3.292 49 HE1 TRP 38 1HE TRP 38 0.956 13.374 -5.154 50 HE3 TRP 38 3HE TRP 38 -0.132 8.318 -6.345 51 HZ2 TRP 38 2HZ TRP 38 -0.485 13.111 -7.613 52 HZ3 TRP 38 3HZ TRP 38 -1.288 8.972 -8.436 53 HH2 TRP 38 HH TRP 38 -1.467 11.362 -9.074 54 H LEU 39 H LEU 39 1.301 7.578 -0.993 55 HA LEU 39 HA LEU 39 1.810 4.859 -1.826 56 1HB LEU 39 2HB LEU 39 1.617 6.108 0.935 57 2HB LEU 39 1HB LEU 39 2.460 4.612 0.532 58 HG LEU 39 HG LEU 39 3.138 7.405 -0.430 59 1HD1 LEU 39 1HD1 LEU 39 4.007 5.744 1.763 60 2HD1 LEU 39 2HD1 LEU 39 4.505 7.388 1.359 61 3HD1 LEU 39 3HD1 LEU 39 5.352 6.011 0.653 62 1HD2 LEU 39 1HD2 LEU 39 3.505 5.966 -2.302 63 2HD2 LEU 39 2HD2 LEU 39 4.154 4.685 -1.279 64 3HD2 LEU 39 3HD2 LEU 39 5.082 6.162 -1.536 65 H HIS 40 H HIS 40 -0.858 6.472 -0.186 66 HA HIS 40 HA HIS 40 -2.191 4.191 0.887 67 1HB HIS 40 2HB HIS 40 -2.691 6.547 1.428 68 2HB HIS 40 1HB HIS 40 -3.263 6.808 -0.219 69 HD1 HIS 40 1HD HIS 40 -5.569 5.838 -0.856 70 HD2 HIS 40 2HD HIS 40 -4.445 4.975 3.064 71 HE1 HIS 40 1HE HIS 40 -7.629 4.916 0.293 72 H ASN 41 H ASN 41 -2.307 5.695 -2.324 73 HA ASN 41 HA ASN 41 -4.467 4.228 -3.439 74 1HB ASN 41 2HB ASN 41 -3.173 6.220 -4.357 75 2HB ASN 41 1HB ASN 41 -1.912 5.082 -4.829 76 1HD2 ASN 41 1HD2 ASN 41 -2.935 6.313 -6.981 77 2HD2 ASN 41 2HD2 ASN 41 -4.068 5.355 -7.805 78 H LEU 42 H LEU 42 -1.000 3.431 -3.209 79 HA LEU 42 HA LEU 42 -1.103 0.988 -4.712 80 1HB LEU 42 2HB LEU 42 0.707 1.882 -2.445 81 2HB LEU 42 1HB LEU 42 1.077 0.609 -3.607 82 HG LEU 42 HG LEU 42 0.641 3.548 -4.218 83 1HD1 LEU 42 1HD1 LEU 42 2.847 3.249 -3.388 84 2HD1 LEU 42 2HD1 LEU 42 3.022 3.209 -5.142 85 3HD1 LEU 42 3HD1 LEU 42 3.035 1.706 -4.220 86 1HD2 LEU 42 1HD2 LEU 42 1.557 2.458 -6.527 87 2HD2 LEU 42 2HD2 LEU 42 -0.159 2.674 -6.178 88 3HD2 LEU 42 3HD2 LEU 42 0.605 1.107 -5.909 89 H GLY 43 H GLY 43 -1.713 1.757 -1.311 90 1HA GLY 43 1HA GLY 43 -1.718 -0.897 -0.280 91 2HA GLY 43 2HA GLY 43 -2.616 0.451 0.417 92 H GLN 44 H GLN 44 -4.165 0.955 -2.013 93 HA GLN 44 HA GLN 44 -6.422 -0.720 -1.538 94 1HB GLN 44 2HB GLN 44 -6.318 1.571 -2.603 95 2HB GLN 44 1HB GLN 44 -5.695 0.800 -4.062 96 1HG GLN 44 2HG GLN 44 -8.053 0.988 -4.394 97 2HG GLN 44 1HG GLN 44 -7.769 -0.701 -3.975 98 1HE2 GLN 44 1HE2 GLN 44 -9.520 -1.322 -2.683 99 2HE2 GLN 44 2HE2 GLN 44 -10.109 -0.435 -1.361 100 H HIS 45 H HIS 45 -3.769 -0.951 -3.889 101 HA HIS 45 HA HIS 45 -4.854 -3.054 -5.503 102 1HB HIS 45 2HB HIS 45 -2.929 -1.612 -6.085 103 2HB HIS 45 1HB HIS 45 -1.991 -2.340 -4.782 104 HD1 HIS 45 1HD HIS 45 -3.918 -3.525 -7.865 105 HD2 HIS 45 2HD HIS 45 -0.538 -4.524 -5.637 106 HE1 HIS 45 1HE HIS 45 -2.821 -5.471 -9.060 107 H ILE 46 H ILE 46 -2.924 -3.087 -2.513 108 HA ILE 46 HA ILE 46 -2.479 -5.927 -2.418 109 HB ILE 46 HB ILE 46 -2.643 -3.783 -0.277 110 1HG1 ILE 46 2HG1 ILE 46 -0.225 -4.991 -1.648 111 2HG1 ILE 46 1HG1 ILE 46 -0.960 -3.461 -2.128 112 1HG2 ILE 46 1HG2 ILE 46 -1.433 -6.564 -0.205 113 2HG2 ILE 46 2HG2 ILE 46 -2.855 -6.029 0.691 114 3HG2 ILE 46 3HG2 ILE 46 -1.270 -5.353 1.067 115 1HD1 ILE 46 1HD1 ILE 46 -0.701 -3.085 0.564 116 2HD1 ILE 46 2HD1 ILE 46 0.499 -2.567 -0.620 117 3HD1 ILE 46 3HD1 ILE 46 0.704 -4.097 0.234 118 H TYR 47 H TYR 47 -5.122 -3.849 -1.364 119 HA TYR 47 HA TYR 47 -6.498 -5.677 0.340 120 1HB TYR 47 2HB TYR 47 -6.905 -3.237 0.119 121 2HB TYR 47 1HB TYR 47 -7.556 -3.505 -1.498 122 HD1 TYR 47 1HD TYR 47 -9.733 -4.523 -1.832 123 HD2 TYR 47 2HD TYR 47 -8.106 -4.044 2.115 124 HE1 TYR 47 1HE TYR 47 -11.953 -5.038 -0.854 125 HE2 TYR 47 2HE TYR 47 -10.326 -4.559 3.094 126 HH TYR 47 HH TYR 47 -12.396 -5.303 2.661 127 H GLU 48 H GLU 48 -6.466 -5.308 -3.173 128 HA GLU 48 HA GLU 48 -8.744 -6.997 -3.720 129 1HB GLU 48 2HB GLU 48 -6.308 -6.162 -5.325 130 2HB GLU 48 1HB GLU 48 -7.708 -6.982 -6.016 131 1HG GLU 48 2HG GLU 48 -9.161 -5.133 -5.221 132 2HG GLU 48 1HG GLU 48 -7.738 -4.307 -4.587 133 H THR 49 H THR 49 -5.382 -7.637 -2.986 134 HA THR 49 HA THR 49 -5.144 -10.253 -4.131 135 HB THR 49 HB THR 49 -3.863 -9.040 -1.660 136 HG1 THR 49 1HG THR 49 -3.806 -8.092 -3.996 137 1HG2 THR 49 1HG2 THR 49 -1.956 -10.588 -2.691 138 2HG2 THR 49 2HG2 THR 49 -3.350 -11.477 -3.305 139 3HG2 THR 49 3HG2 THR 49 -3.154 -11.233 -1.570 140 H TYR 50 H TYR 50 -6.399 -9.118 -1.004 141 HA TYR 50 HA TYR 50 -6.655 -11.705 0.230 142 1HB TYR 50 1HB TYR 50 -8.155 -9.090 0.600 143 2HB TYR 50 2HB TYR 50 -8.188 -10.436 1.739 144 HD1 TYR 50 1HD TYR 50 -6.397 -7.512 0.639 145 HD2 TYR 50 2HD TYR 50 -5.967 -11.234 2.737 146 HE1 TYR 50 1HE TYR 50 -4.301 -6.686 1.674 147 HE2 TYR 50 2HE TYR 50 -3.870 -10.409 3.771 148 HH TYR 50 HH TYR 50 -2.246 -7.638 2.673 149 H GLY 51 H GLY 51 -8.734 -9.843 -1.943 150 1HA GLY 51 1HA GLY 51 -10.689 -10.457 -3.085 151 2HA GLY 51 2HA GLY 51 -10.200 -12.131 -2.813 152 1HN NH2 52 1H GLY 51 -12.954 -11.143 -2.600 153 2HN NH2 52 2H GLY 51 -13.438 -11.370 -0.989 Start of MODEL 16 1 1H ACE 33 1H ACE 33 -3.496 16.726 0.465 2 2H ACE 33 2H ACE 33 -2.872 18.159 1.283 3 3H ACE 33 3H ACE 33 -2.956 16.619 2.141 4 H PHE 34 H PHE 34 -0.954 15.764 2.384 5 HA PHE 34 HA PHE 34 1.349 16.564 0.868 6 1HB PHE 34 2HB PHE 34 0.755 14.135 2.589 7 2HB PHE 34 1HB PHE 34 2.369 14.617 2.068 8 HD1 PHE 34 1HD PHE 34 0.334 14.677 4.804 9 HD2 PHE 34 2HD PHE 34 2.620 17.395 2.389 10 HE1 PHE 34 1HE PHE 34 0.476 16.253 6.713 11 HE2 PHE 34 2HE PHE 34 2.761 18.972 4.298 12 HZ PHE 34 HZ PHE 34 1.690 18.401 6.460 13 HA PRO 35 HA PRO 35 0.899 14.149 -2.769 14 1HB PRO 35 2HB PRO 35 3.508 13.512 -3.294 15 2HB PRO 35 1HB PRO 35 2.823 15.115 -3.619 16 1HG PRO 35 2HG PRO 35 4.505 14.193 -1.341 17 2HG PRO 35 1HG PRO 35 4.543 15.727 -2.221 18 1HD PRO 35 2HD PRO 35 3.376 15.415 0.226 19 2HD PRO 35 1HD PRO 35 2.863 16.634 -0.958 20 H ARG 36 H ARG 36 2.311 13.029 0.167 21 HA ARG 36 HA ARG 36 2.962 10.331 -0.477 22 1HB ARG 36 2HB ARG 36 3.595 11.392 1.609 23 2HB ARG 36 1HB ARG 36 1.905 11.670 2.031 24 1HG ARG 36 2HG ARG 36 2.991 9.663 3.162 25 2HG ARG 36 1HG ARG 36 1.494 9.321 2.293 26 1HD ARG 36 2HD ARG 36 2.790 8.528 0.342 27 2HD ARG 36 1HD ARG 36 4.302 8.893 1.198 28 HE ARG 36 HE ARG 36 2.889 6.498 1.564 29 1HH1 ARG 36 1HH2 ARG 36 5.033 8.459 3.187 30 2HH1 ARG 36 2HH2 ARG 36 4.680 7.853 4.771 31 1HH2 ARG 36 1HH1 ARG 36 1.930 6.009 3.740 32 2HH2 ARG 36 2HH1 ARG 36 2.923 6.465 5.085 33 H ILE 37 H ILE 37 -0.133 11.919 0.064 34 HA ILE 37 HA ILE 37 -1.822 9.761 0.691 35 HB ILE 37 HB ILE 37 -2.225 12.111 -1.196 36 1HG1 ILE 37 2HG1 ILE 37 -2.909 11.784 1.742 37 2HG1 ILE 37 1HG1 ILE 37 -1.506 12.664 1.136 38 1HG2 ILE 37 1HG2 ILE 37 -4.539 11.114 0.300 39 2HG2 ILE 37 2HG2 ILE 37 -3.905 9.932 -0.846 40 3HG2 ILE 37 3HG2 ILE 37 -4.402 11.528 -1.409 41 1HD1 ILE 37 1HD1 ILE 37 -4.059 13.718 1.545 42 2HD1 ILE 37 2HD1 ILE 37 -3.961 13.491 -0.202 43 3HD1 ILE 37 3HD1 ILE 37 -2.756 14.475 0.628 44 H TRP 38 H TRP 38 -0.058 10.427 -2.227 45 HA TRP 38 HA TRP 38 -1.615 8.793 -4.038 46 1HB TRP 38 2HB TRP 38 0.017 10.597 -4.640 47 2HB TRP 38 1HB TRP 38 1.324 9.557 -4.074 48 HD1 TRP 38 HD TRP 38 2.255 7.839 -5.724 49 HE1 TRP 38 1HE TRP 38 1.589 7.020 -8.076 50 HE3 TRP 38 3HE TRP 38 -2.250 10.190 -6.236 51 HZ2 TRP 38 2HZ TRP 38 -0.567 7.323 -9.930 52 HZ3 TRP 38 3HZ TRP 38 -3.586 9.908 -8.303 53 HH2 TRP 38 HH TRP 38 -2.752 8.478 -10.150 54 H LEU 39 H LEU 39 1.143 8.185 -1.873 55 HA LEU 39 HA LEU 39 1.700 5.507 -2.788 56 1HB LEU 39 2HB LEU 39 2.139 6.832 -0.094 57 2HB LEU 39 1HB LEU 39 3.011 5.430 -0.712 58 HG LEU 39 HG LEU 39 3.042 8.239 -1.851 59 1HD1 LEU 39 1HD1 LEU 39 4.595 6.954 0.131 60 2HD1 LEU 39 2HD1 LEU 39 4.932 8.498 -0.651 61 3HD1 LEU 39 3HD1 LEU 39 5.601 7.008 -1.317 62 1HD2 LEU 39 1HD2 LEU 39 4.831 7.102 -3.366 63 2HD2 LEU 39 2HD2 LEU 39 3.129 6.872 -3.764 64 3HD2 LEU 39 3HD2 LEU 39 4.018 5.600 -2.927 65 H HIS 40 H HIS 40 -0.550 6.873 -0.443 66 HA HIS 40 HA HIS 40 -1.253 4.494 0.964 67 1HB HIS 40 2HB HIS 40 -1.811 6.850 1.575 68 2HB HIS 40 1HB HIS 40 -2.945 6.906 0.226 69 HD1 HIS 40 1HD HIS 40 -2.323 4.689 3.282 70 HD2 HIS 40 2HD HIS 40 -5.482 6.127 0.973 71 HE1 HIS 40 1HE HIS 40 -4.450 3.866 4.385 72 H ASN 41 H ASN 41 -2.395 5.852 -2.100 73 HA ASN 41 HA ASN 41 -4.637 4.154 -2.545 74 1HB ASN 41 2HB ASN 41 -3.876 6.233 -3.795 75 2HB ASN 41 1HB ASN 41 -2.673 5.222 -4.594 76 1HD2 ASN 41 1HD2 ASN 41 -3.389 4.461 -6.584 77 2HD2 ASN 41 2HD2 ASN 41 -5.005 4.124 -6.980 78 H LEU 42 H LEU 42 -1.172 3.641 -3.010 79 HA LEU 42 HA LEU 42 -1.275 1.281 -4.618 80 1HB LEU 42 2HB LEU 42 0.716 2.703 -4.143 81 2HB LEU 42 1HB LEU 42 0.700 2.134 -2.473 82 HG LEU 42 HG LEU 42 0.785 -0.246 -3.525 83 1HD1 LEU 42 1HD1 LEU 42 1.525 -0.455 -5.735 84 2HD1 LEU 42 2HD1 LEU 42 2.146 1.195 -5.786 85 3HD1 LEU 42 3HD1 LEU 42 0.408 0.904 -5.857 86 1HD2 LEU 42 1HD2 LEU 42 2.942 -0.189 -2.850 87 2HD2 LEU 42 2HD2 LEU 42 2.720 1.545 -2.610 88 3HD2 LEU 42 3HD2 LEU 42 3.381 0.941 -4.130 89 H GLY 43 H GLY 43 -1.560 1.793 -1.123 90 1HA GLY 43 1HA GLY 43 -1.273 -0.873 -0.230 91 2HA GLY 43 2HA GLY 43 -2.281 0.334 0.570 92 H GLN 44 H GLN 44 -3.872 0.668 -1.975 93 HA GLN 44 HA GLN 44 -6.026 -1.097 -1.399 94 1HB GLN 44 2HB GLN 44 -5.229 0.377 -3.933 95 2HB GLN 44 1HB GLN 44 -6.827 -0.305 -3.637 96 1HG GLN 44 2HG GLN 44 -5.467 1.833 -1.967 97 2HG GLN 44 1HG GLN 44 -6.813 2.087 -3.078 98 1HE2 GLN 44 1HE2 GLN 44 -6.324 1.980 0.120 99 2HE2 GLN 44 2HE2 GLN 44 -7.740 1.203 0.643 100 H HIS 45 H HIS 45 -3.238 -1.437 -3.551 101 HA HIS 45 HA HIS 45 -4.090 -3.653 -5.108 102 1HB HIS 45 2HB HIS 45 -1.368 -2.888 -4.001 103 2HB HIS 45 1HB HIS 45 -1.625 -4.032 -5.319 104 HD1 HIS 45 1HD HIS 45 -3.486 -2.783 -7.191 105 HD2 HIS 45 2HD HIS 45 -0.736 -0.448 -5.101 106 HE1 HIS 45 1HE HIS 45 -3.235 -0.629 -8.500 107 H ILE 46 H ILE 46 -2.718 -3.486 -1.840 108 HA ILE 46 HA ILE 46 -2.310 -6.300 -1.449 109 HB ILE 46 HB ILE 46 -2.968 -4.061 0.494 110 1HG1 ILE 46 1HG1 ILE 46 -0.277 -5.155 -0.373 111 2HG1 ILE 46 2HG1 ILE 46 -0.991 -3.673 -1.008 112 1HG2 ILE 46 1HG2 ILE 46 -2.493 -6.897 0.849 113 2HG2 ILE 46 2HG2 ILE 46 -2.929 -5.685 2.054 114 3HG2 ILE 46 3HG2 ILE 46 -1.234 -5.955 1.647 115 1HD1 ILE 46 1HD1 ILE 46 -0.645 -2.510 0.943 116 2HD1 ILE 46 2HD1 ILE 46 0.661 -3.682 1.120 117 3HD1 ILE 46 3HD1 ILE 46 -0.871 -3.937 1.956 118 H TYR 47 H TYR 47 -5.081 -4.164 -0.905 119 HA TYR 47 HA TYR 47 -6.772 -6.122 0.376 120 1HB TYR 47 2HB TYR 47 -7.260 -3.548 -1.155 121 2HB TYR 47 1HB TYR 47 -8.531 -4.414 -0.291 122 HD1 TYR 47 1HD TYR 47 -5.615 -2.253 0.012 123 HD2 TYR 47 2HD TYR 47 -8.368 -4.727 2.190 124 HE1 TYR 47 1HE TYR 47 -4.899 -1.182 2.130 125 HE2 TYR 47 2HE TYR 47 -7.652 -3.656 4.309 126 HH TYR 47 HH TYR 47 -4.902 -1.964 4.674 127 H GLU 48 H GLU 48 -6.059 -5.303 -2.965 128 HA GLU 48 HA GLU 48 -8.287 -6.559 -4.242 129 1HB GLU 48 2HB GLU 48 -6.644 -4.987 -5.262 130 2HB GLU 48 1HB GLU 48 -5.409 -6.242 -5.158 131 1HG GLU 48 2HG GLU 48 -6.878 -7.719 -6.559 132 2HG GLU 48 1HG GLU 48 -7.983 -6.358 -6.758 133 H THR 49 H THR 49 -5.339 -7.861 -2.840 134 HA THR 49 HA THR 49 -5.252 -10.393 -4.151 135 HB THR 49 HB THR 49 -4.522 -9.648 -1.299 136 HG1 THR 49 1HG THR 49 -2.431 -9.343 -2.388 137 1HG2 THR 49 1HG2 THR 49 -4.194 -11.933 -1.347 138 2HG2 THR 49 2HG2 THR 49 -2.653 -11.404 -2.022 139 3HG2 THR 49 3HG2 THR 49 -3.938 -11.966 -3.092 140 H TYR 50 H TYR 50 -7.119 -9.258 -1.352 141 HA TYR 50 HA TYR 50 -8.116 -11.830 -0.530 142 1HB TYR 50 2HB TYR 50 -9.188 -9.003 -0.257 143 2HB TYR 50 1HB TYR 50 -9.792 -10.388 0.653 144 HD1 TYR 50 1HD TYR 50 -8.355 -11.531 2.313 145 HD2 TYR 50 2HD TYR 50 -7.045 -7.999 0.247 146 HE1 TYR 50 1HE TYR 50 -6.533 -11.237 3.969 147 HE2 TYR 50 2HE TYR 50 -5.223 -7.706 1.904 148 HH TYR 50 HH TYR 50 -4.267 -10.118 4.030 149 H GLY 51 H GLY 51 -9.159 -9.489 -2.962 150 1HA GLY 51 1HA GLY 51 -10.997 -9.526 -4.440 151 2HA GLY 51 2HA GLY 51 -10.539 -11.220 -4.620 152 1HN NH2 52 1H GLY 51 -11.794 -9.722 -1.627 153 2HN NH2 52 2H GLY 51 -13.224 -10.636 -1.576 Start of MODEL 17 1 1H ACE 33 1H ACE 33 2.953 13.500 4.516 2 2H ACE 33 2H ACE 33 3.095 15.257 4.454 3 3H ACE 33 3H ACE 33 4.036 14.257 3.347 4 H PHE 34 H PHE 34 2.062 16.384 2.725 5 HA PHE 34 HA PHE 34 -0.452 15.500 1.876 6 1HB PHE 34 2HB PHE 34 1.541 17.547 1.100 7 2HB PHE 34 1HB PHE 34 0.310 17.197 -0.113 8 HD1 PHE 34 1HD PHE 34 0.703 17.948 3.537 9 HD2 PHE 34 2HD PHE 34 -1.817 18.166 0.065 10 HE1 PHE 34 1HE PHE 34 -0.940 19.297 4.814 11 HE2 PHE 34 2HE PHE 34 -3.460 19.515 1.342 12 HZ PHE 34 HZ PHE 34 -3.021 20.081 3.717 13 HA PRO 35 HA PRO 35 1.473 14.000 -2.208 14 1HB PRO 35 2HB PRO 35 4.158 13.494 -2.289 15 2HB PRO 35 1HB PRO 35 3.450 15.059 -2.736 16 1HG PRO 35 2HG PRO 35 4.766 14.223 -0.196 17 2HG PRO 35 1HG PRO 35 4.893 15.751 -1.079 18 1HD PRO 35 2HD PRO 35 3.348 15.426 1.132 19 2HD PRO 35 1HD PRO 35 2.967 16.587 -0.156 20 H ARG 36 H ARG 36 2.462 12.875 0.919 21 HA ARG 36 HA ARG 36 3.260 10.199 0.228 22 1HB ARG 36 2HB ARG 36 3.723 11.224 2.393 23 2HB ARG 36 1HB ARG 36 1.999 11.411 2.708 24 1HG ARG 36 2HG ARG 36 3.166 9.394 3.805 25 2HG ARG 36 1HG ARG 36 1.668 9.075 2.933 26 1HD ARG 36 2HD ARG 36 2.973 8.370 0.943 27 2HD ARG 36 1HD ARG 36 4.479 8.680 1.831 28 HE ARG 36 HE ARG 36 2.797 6.361 2.175 29 1HH1 ARG 36 1HH2 ARG 36 5.719 7.312 3.097 30 2HH1 ARG 36 2HH2 ARG 36 5.603 6.889 4.773 31 1HH2 ARG 36 1HH1 ARG 36 2.170 6.404 4.685 32 2HH2 ARG 36 2HH1 ARG 36 3.593 6.375 5.673 33 H ILE 37 H ILE 37 0.114 11.738 0.669 34 HA ILE 37 HA ILE 37 -1.584 9.537 1.055 35 HB ILE 37 HB ILE 37 -2.083 12.048 0.857 36 1HG1 ILE 37 2HG1 ILE 37 -3.954 10.336 -0.785 37 2HG1 ILE 37 1HG1 ILE 37 -3.781 10.114 0.956 38 1HG2 ILE 37 1HG2 ILE 37 -2.140 13.075 -1.184 39 2HG2 ILE 37 2HG2 ILE 37 -2.747 11.636 -2.002 40 3HG2 ILE 37 3HG2 ILE 37 -1.027 11.786 -1.639 41 1HD1 ILE 37 1HD1 ILE 37 -4.216 12.647 1.142 42 2HD1 ILE 37 2HD1 ILE 37 -5.594 11.628 0.728 43 3HD1 ILE 37 3HD1 ILE 37 -4.770 12.551 -0.529 44 H TRP 38 H TRP 38 0.334 10.400 -1.714 45 HA TRP 38 HA TRP 38 -1.059 8.910 -3.741 46 1HB TRP 38 2HB TRP 38 1.864 9.656 -3.382 47 2HB TRP 38 1HB TRP 38 1.145 9.108 -4.896 48 HD1 TRP 38 HD TRP 38 -1.520 10.989 -3.514 49 HE1 TRP 38 1HE TRP 38 -1.535 13.441 -4.310 50 HE3 TRP 38 3HE TRP 38 3.232 11.351 -5.352 51 HZ2 TRP 38 2HZ TRP 38 0.236 15.311 -5.560 52 HZ3 TRP 38 3HZ TRP 38 4.040 13.475 -6.338 53 HH2 TRP 38 HH TRP 38 2.551 15.454 -6.444 54 H LEU 39 H LEU 39 1.439 8.038 -1.360 55 HA LEU 39 HA LEU 39 1.977 5.401 -2.403 56 1HB LEU 39 2HB LEU 39 2.215 6.590 0.382 57 2HB LEU 39 1HB LEU 39 3.021 5.120 -0.168 58 HG LEU 39 HG LEU 39 3.429 7.930 -1.230 59 1HD1 LEU 39 1HD1 LEU 39 5.188 7.983 0.176 60 2HD1 LEU 39 2HD1 LEU 39 5.802 6.471 -0.492 61 3HD1 LEU 39 3HD1 LEU 39 4.657 6.442 0.848 62 1HD2 LEU 39 1HD2 LEU 39 5.135 6.818 -2.710 63 2HD2 LEU 39 2HD2 LEU 39 3.469 6.398 -3.109 64 3HD2 LEU 39 3HD2 LEU 39 4.475 5.259 -2.214 65 H HIS 40 H HIS 40 -0.476 6.730 -0.265 66 HA HIS 40 HA HIS 40 -1.401 4.317 0.948 67 1HB HIS 40 2HB HIS 40 -1.963 6.637 1.626 68 2HB HIS 40 1HB HIS 40 -2.895 6.835 0.142 69 HD1 HIS 40 1HD HIS 40 -2.804 4.421 3.106 70 HD2 HIS 40 2HD HIS 40 -5.541 6.136 0.472 71 HE1 HIS 40 1HE HIS 40 -5.096 3.633 3.841 72 H ASN 41 H ASN 41 -2.109 5.803 -2.185 73 HA ASN 41 HA ASN 41 -4.383 4.324 -2.969 74 1HB ASN 41 2HB ASN 41 -3.174 6.251 -4.119 75 2HB ASN 41 1HB ASN 41 -2.022 5.059 -4.720 76 1HD2 ASN 41 1HD2 ASN 41 -3.298 6.248 -6.757 77 2HD2 ASN 41 2HD2 ASN 41 -4.562 5.301 -7.380 78 H LEU 42 H LEU 42 -0.952 3.408 -3.012 79 HA LEU 42 HA LEU 42 -1.160 1.006 -4.528 80 1HB LEU 42 2HB LEU 42 0.920 2.206 -3.856 81 2HB LEU 42 1HB LEU 42 0.650 1.696 -2.189 82 HG LEU 42 HG LEU 42 0.620 -0.703 -3.082 83 1HD1 LEU 42 1HD1 LEU 42 0.364 -0.564 -5.389 84 2HD1 LEU 42 2HD1 LEU 42 2.116 -0.737 -5.267 85 3HD1 LEU 42 3HD1 LEU 42 1.402 0.855 -5.522 86 1HD2 LEU 42 1HD2 LEU 42 2.902 -0.895 -2.701 87 2HD2 LEU 42 2HD2 LEU 42 2.605 0.707 -2.027 88 3HD2 LEU 42 3HD2 LEU 42 3.285 0.545 -3.646 89 H GLY 43 H GLY 43 -1.808 1.685 -1.114 90 1HA GLY 43 1HA GLY 43 -1.919 -0.959 -0.117 91 2HA GLY 43 2HA GLY 43 -2.872 0.380 0.521 92 H GLN 44 H GLN 44 -4.208 0.834 -2.090 93 HA GLN 44 HA GLN 44 -6.516 -0.811 -1.733 94 1HB GLN 44 2HB GLN 44 -6.336 1.436 -2.851 95 2HB GLN 44 1HB GLN 44 -5.556 0.643 -4.219 96 1HG GLN 44 2HG GLN 44 -7.579 -0.833 -4.432 97 2HG GLN 44 1HG GLN 44 -8.358 0.133 -3.178 98 1HE2 GLN 44 1HE2 GLN 44 -9.586 1.845 -3.976 99 2HE2 GLN 44 2HE2 GLN 44 -9.349 2.603 -5.476 100 H HIS 45 H HIS 45 -3.715 -1.110 -3.913 101 HA HIS 45 HA HIS 45 -4.671 -3.273 -5.508 102 1HB HIS 45 2HB HIS 45 -2.677 -1.861 -5.954 103 2HB HIS 45 1HB HIS 45 -1.861 -2.593 -4.573 104 HD1 HIS 45 1HD HIS 45 -0.925 -4.964 -4.857 105 HD2 HIS 45 2HD HIS 45 -3.039 -3.639 -8.196 106 HE1 HIS 45 1HE HIS 45 -0.484 -6.646 -6.698 107 H ILE 46 H ILE 46 -3.025 -3.211 -2.358 108 HA ILE 46 HA ILE 46 -2.585 -6.035 -2.102 109 HB ILE 46 HB ILE 46 -3.022 -3.810 -0.084 110 1HG1 ILE 46 2HG1 ILE 46 -0.455 -5.061 -1.102 111 2HG1 ILE 46 1HG1 ILE 46 -1.123 -3.549 -1.716 112 1HG2 ILE 46 1HG2 ILE 46 -3.156 -5.574 1.356 113 2HG2 ILE 46 2HG2 ILE 46 -1.406 -5.620 1.146 114 3HG2 ILE 46 3HG2 ILE 46 -2.437 -6.699 0.205 115 1HD1 ILE 46 1HD1 ILE 46 -0.053 -2.488 -0.038 116 2HD1 ILE 46 2HD1 ILE 46 0.404 -4.020 0.705 117 3HD1 ILE 46 3HD1 ILE 46 -1.153 -3.287 1.085 118 H TYR 47 H TYR 47 -5.338 -3.948 -1.379 119 HA TYR 47 HA TYR 47 -6.899 -5.753 0.178 120 1HB TYR 47 2HB TYR 47 -7.273 -3.312 -0.138 121 2HB TYR 47 1HB TYR 47 -7.743 -3.620 -1.810 122 HD1 TYR 47 1HD TYR 47 -8.688 -4.081 1.734 123 HD2 TYR 47 2HD TYR 47 -9.870 -4.644 -2.357 124 HE1 TYR 47 1HE TYR 47 -11.003 -4.581 2.472 125 HE2 TYR 47 2HE TYR 47 -12.184 -5.143 -1.620 126 HH TYR 47 HH TYR 47 -13.486 -5.607 0.158 127 H GLU 48 H GLU 48 -6.363 -5.533 -3.292 128 HA GLU 48 HA GLU 48 -8.609 -7.186 -4.085 129 1HB GLU 48 2HB GLU 48 -5.975 -6.450 -5.400 130 2HB GLU 48 1HB GLU 48 -7.308 -7.247 -6.234 131 1HG GLU 48 2HG GLU 48 -8.785 -5.337 -5.669 132 2HG GLU 48 1HG GLU 48 -7.428 -4.535 -4.879 133 H THR 49 H THR 49 -5.324 -7.842 -3.020 134 HA THR 49 HA THR 49 -5.065 -10.519 -4.008 135 HB THR 49 HB THR 49 -3.241 -10.613 -2.399 136 HG1 THR 49 1HG THR 49 -3.822 -9.841 -0.529 137 1HG2 THR 49 1HG2 THR 49 -3.287 -7.697 -3.046 138 2HG2 THR 49 2HG2 THR 49 -3.359 -8.844 -4.385 139 3HG2 THR 49 3HG2 THR 49 -1.994 -8.876 -3.269 140 H TYR 50 H TYR 50 -6.589 -9.185 -1.101 141 HA TYR 50 HA TYR 50 -6.927 -11.628 0.350 142 1HB TYR 50 1HB TYR 50 -8.552 -9.068 0.227 143 2HB TYR 50 2HB TYR 50 -8.709 -10.287 1.490 144 HD1 TYR 50 1HD TYR 50 -6.622 -7.608 0.112 145 HD2 TYR 50 2HD TYR 50 -6.865 -10.703 3.080 146 HE1 TYR 50 1HE TYR 50 -4.708 -6.599 1.322 147 HE2 TYR 50 2HE TYR 50 -4.950 -9.694 4.290 148 HH TYR 50 HH TYR 50 -2.987 -8.208 3.709 149 H GLY 51 H GLY 51 -8.803 -10.132 -2.253 150 1HA GLY 51 1HA GLY 51 -10.481 -12.605 -2.328 151 2HA GLY 51 2HA GLY 51 -11.208 -11.012 -2.537 152 1HN NH2 52 1H GLY 51 -10.762 -9.856 -4.549 153 2HN NH2 52 2H GLY 51 -10.113 -10.653 -5.899 Start of MODEL 18 1 1H ACE 33 1H ACE 33 -3.251 17.656 2.569 2 2H ACE 33 2H ACE 33 -3.584 15.925 2.537 3 3H ACE 33 3H ACE 33 -3.697 16.872 1.053 4 H PHE 34 H PHE 34 -1.491 15.387 3.345 5 HA PHE 34 HA PHE 34 0.974 16.341 2.220 6 1HB PHE 34 2HB PHE 34 0.069 14.016 3.906 7 2HB PHE 34 1HB PHE 34 1.744 14.109 3.363 8 HD1 PHE 34 1HD PHE 34 3.086 16.210 3.888 9 HD2 PHE 34 2HD PHE 34 -0.713 15.356 5.700 10 HE1 PHE 34 1HE PHE 34 3.577 17.844 5.688 11 HE2 PHE 34 2HE PHE 34 -0.223 16.989 7.500 12 HZ PHE 34 HZ PHE 34 1.923 18.233 7.493 13 HA PRO 35 HA PRO 35 1.168 14.156 -1.572 14 1HB PRO 35 2HB PRO 35 3.839 13.589 -1.720 15 2HB PRO 35 1HB PRO 35 3.177 15.205 -2.030 16 1HG PRO 35 2HG PRO 35 4.492 14.126 0.417 17 2HG PRO 35 1HG PRO 35 4.647 15.720 -0.334 18 1HD PRO 35 2HD PRO 35 3.109 15.235 1.862 19 2HD PRO 35 1HD PRO 35 2.763 16.524 0.692 20 H ARG 36 H ARG 36 2.186 12.792 1.450 21 HA ARG 36 HA ARG 36 2.926 10.159 0.592 22 1HB ARG 36 2HB ARG 36 3.380 11.088 2.818 23 2HB ARG 36 1HB ARG 36 1.650 11.183 3.149 24 1HG ARG 36 2HG ARG 36 2.950 9.138 4.077 25 2HG ARG 36 1HG ARG 36 1.420 8.835 3.254 26 1HD ARG 36 2HD ARG 36 2.576 8.193 1.210 27 2HD ARG 36 1HD ARG 36 4.138 8.683 1.895 28 HE ARG 36 HE ARG 36 3.996 6.812 3.446 29 1HH1 ARG 36 1HH2 ARG 36 0.888 6.920 3.430 30 2HH1 ARG 36 2HH2 ARG 36 0.537 5.381 2.717 31 1HH2 ARG 36 1HH1 ARG 36 3.769 4.881 1.566 32 2HH2 ARG 36 2HH1 ARG 36 2.168 4.227 1.661 33 H ILE 37 H ILE 37 -0.210 11.684 1.135 34 HA ILE 37 HA ILE 37 -1.899 9.439 1.365 35 HB ILE 37 HB ILE 37 -2.253 12.038 -0.172 36 1HG1 ILE 37 2HG1 ILE 37 -3.064 11.311 2.657 37 2HG1 ILE 37 1HG1 ILE 37 -1.615 12.231 2.251 38 1HG2 ILE 37 1HG2 ILE 37 -4.721 11.430 0.701 39 2HG2 ILE 37 2HG2 ILE 37 -4.089 9.793 0.515 40 3HG2 ILE 37 3HG2 ILE 37 -4.121 10.890 -0.867 41 1HD1 ILE 37 1HD1 ILE 37 -3.327 13.719 0.888 42 2HD1 ILE 37 2HD1 ILE 37 -3.131 13.957 2.624 43 3HD1 ILE 37 3HD1 ILE 37 -4.497 13.026 2.012 44 H TRP 38 H TRP 38 0.021 10.508 -1.317 45 HA TRP 38 HA TRP 38 -1.480 9.172 -3.415 46 1HB TRP 38 2HB TRP 38 1.310 10.303 -3.110 47 2HB TRP 38 1HB TRP 38 0.750 9.581 -4.619 48 HD1 TRP 38 HD TRP 38 0.733 12.761 -2.742 49 HE1 TRP 38 1HE TRP 38 -0.857 14.460 -3.848 50 HE3 TRP 38 3HE TRP 38 -1.757 9.674 -5.960 51 HZ2 TRP 38 2HZ TRP 38 -2.913 14.506 -5.835 52 HZ3 TRP 38 3HZ TRP 38 -3.524 10.571 -7.446 53 HH2 TRP 38 HH TRP 38 -4.106 12.981 -7.389 54 H LEU 39 H LEU 39 1.155 8.251 -1.223 55 HA LEU 39 HA LEU 39 1.817 5.786 -2.612 56 1HB LEU 39 2HB LEU 39 2.202 6.624 0.281 57 2HB LEU 39 1HB LEU 39 3.114 5.378 -0.572 58 HG LEU 39 HG LEU 39 3.061 8.334 -1.260 59 1HD1 LEU 39 1HD1 LEU 39 5.660 7.216 -0.730 60 2HD1 LEU 39 2HD1 LEU 39 4.588 6.858 0.624 61 3HD1 LEU 39 3HD1 LEU 39 4.834 8.527 0.112 62 1HD2 LEU 39 1HD2 LEU 39 4.876 7.643 -2.874 63 2HD2 LEU 39 2HD2 LEU 39 3.273 7.037 -3.288 64 3HD2 LEU 39 3HD2 LEU 39 4.454 5.963 -2.537 65 H HIS 40 H HIS 40 -0.526 6.753 -0.184 66 HA HIS 40 HA HIS 40 -1.230 4.189 0.856 67 1HB HIS 40 2HB HIS 40 -1.852 6.424 1.772 68 2HB HIS 40 1HB HIS 40 -2.932 6.661 0.399 69 HD1 HIS 40 1HD HIS 40 -2.400 4.106 3.186 70 HD2 HIS 40 2HD HIS 40 -5.476 5.678 0.853 71 HE1 HIS 40 1HE HIS 40 -4.546 3.064 4.035 72 H ASN 41 H ASN 41 -2.196 5.896 -2.081 73 HA ASN 41 HA ASN 41 -4.466 4.392 -2.846 74 1HB ASN 41 1HB ASN 41 -2.204 5.613 -4.461 75 2HB ASN 41 2HB ASN 41 -3.742 5.091 -5.151 76 1HD2 ASN 41 1HD2 ASN 41 -2.911 7.841 -5.252 77 2HD2 ASN 41 2HD2 ASN 41 -3.957 8.748 -4.271 78 H LEU 42 H LEU 42 -1.024 3.618 -3.065 79 HA LEU 42 HA LEU 42 -1.287 1.327 -4.797 80 1HB LEU 42 2HB LEU 42 0.760 2.333 -2.812 81 2HB LEU 42 1HB LEU 42 1.016 0.855 -3.740 82 HG LEU 42 HG LEU 42 0.443 2.303 -5.812 83 1HD1 LEU 42 1HD2 LEU 42 -0.405 4.301 -4.930 84 2HD1 LEU 42 2HD2 LEU 42 1.266 4.736 -5.289 85 3HD1 LEU 42 3HD2 LEU 42 0.792 4.350 -3.635 86 1HD2 LEU 42 1HD1 LEU 42 2.826 1.666 -4.518 87 2HD2 LEU 42 2HD1 LEU 42 2.968 3.397 -4.831 88 3HD2 LEU 42 3HD1 LEU 42 2.675 2.281 -6.165 89 H GLY 43 H GLY 43 -1.565 1.798 -1.310 90 1HA GLY 43 1HA GLY 43 -1.317 -0.902 -0.467 91 2HA GLY 43 2HA GLY 43 -2.277 0.319 0.371 92 H GLN 44 H GLN 44 -3.771 0.661 -2.317 93 HA GLN 44 HA GLN 44 -6.027 -0.994 -1.691 94 1HB GLN 44 1HB GLN 44 -5.155 0.519 -4.174 95 2HB GLN 44 2HB GLN 44 -6.761 -0.182 -3.973 96 1HG GLN 44 2HG GLN 44 -7.093 1.178 -1.933 97 2HG GLN 44 1HG GLN 44 -5.494 1.888 -2.151 98 1HE2 GLN 44 1HE2 GLN 44 -7.816 3.541 -2.158 99 2HE2 GLN 44 2HE2 GLN 44 -8.044 4.155 -3.724 100 H HIS 45 H HIS 45 -3.267 -1.439 -3.877 101 HA HIS 45 HA HIS 45 -4.227 -3.604 -5.438 102 1HB HIS 45 2HB HIS 45 -1.479 -2.928 -4.339 103 2HB HIS 45 1HB HIS 45 -1.760 -4.134 -5.595 104 HD1 HIS 45 1HD HIS 45 -1.454 -0.500 -5.041 105 HD2 HIS 45 2HD HIS 45 -2.863 -3.000 -8.063 106 HE1 HIS 45 1HE HIS 45 -1.682 0.940 -7.112 107 H ILE 46 H ILE 46 -2.953 -3.516 -2.142 108 HA ILE 46 HA ILE 46 -2.662 -6.369 -1.801 109 HB ILE 46 HB ILE 46 -3.093 -4.063 0.124 110 1HG1 ILE 46 2HG1 ILE 46 -0.556 -5.519 -0.677 111 2HG1 ILE 46 1HG1 ILE 46 -1.065 -3.974 -1.359 112 1HG2 ILE 46 1HG2 ILE 46 -3.218 -5.601 1.758 113 2HG2 ILE 46 2HG2 ILE 46 -1.623 -6.194 1.295 114 3HG2 ILE 46 3HG2 ILE 46 -3.070 -6.900 0.575 115 1HD1 ILE 46 1HD1 ILE 46 0.529 -3.626 0.489 116 2HD1 ILE 46 2HD1 ILE 46 -0.532 -4.520 1.577 117 3HD1 ILE 46 3HD1 ILE 46 -1.057 -2.977 0.904 118 H TYR 47 H TYR 47 -5.318 -4.091 -1.324 119 HA TYR 47 HA TYR 47 -7.095 -5.762 0.147 120 1HB TYR 47 2HB TYR 47 -7.298 -3.313 -0.227 121 2HB TYR 47 1HB TYR 47 -7.663 -3.618 -1.925 122 HD1 TYR 47 1HD TYR 47 -8.888 -3.964 1.543 123 HD2 TYR 47 2HD TYR 47 -9.807 -4.524 -2.616 124 HE1 TYR 47 1HE TYR 47 -11.276 -4.310 2.117 125 HE2 TYR 47 2HE TYR 47 -12.195 -4.869 -2.042 126 HH TYR 47 HH TYR 47 -13.732 -4.139 -0.067 127 H GLU 48 H GLU 48 -6.409 -5.551 -3.314 128 HA GLU 48 HA GLU 48 -8.650 -7.139 -4.205 129 1HB GLU 48 2HB GLU 48 -5.922 -6.493 -5.361 130 2HB GLU 48 1HB GLU 48 -7.203 -7.295 -6.270 131 1HG GLU 48 2HG GLU 48 -8.695 -5.353 -5.825 132 2HG GLU 48 1HG GLU 48 -7.364 -4.547 -4.995 133 H THR 49 H THR 49 -5.466 -7.917 -2.944 134 HA THR 49 HA THR 49 -5.245 -10.609 -3.892 135 HB THR 49 HB THR 49 -4.247 -9.348 -1.317 136 HG1 THR 49 1HG THR 49 -2.898 -9.521 -3.791 137 1HG2 THR 49 1HG2 THR 49 -2.464 -10.996 -1.459 138 2HG2 THR 49 2HG2 THR 49 -3.098 -11.599 -2.990 139 3HG2 THR 49 3HG2 THR 49 -4.017 -11.829 -1.503 140 H TYR 50 H TYR 50 -6.858 -9.202 -1.057 141 HA TYR 50 HA TYR 50 -7.444 -11.683 0.280 142 1HB TYR 50 1HB TYR 50 -8.810 -8.971 0.284 143 2HB TYR 50 2HB TYR 50 -9.074 -10.233 1.487 144 HD1 TYR 50 1HD TYR 50 -7.211 -10.949 2.985 145 HD2 TYR 50 2HD TYR 50 -6.822 -7.619 0.299 146 HE1 TYR 50 1HE TYR 50 -5.216 -10.171 4.239 147 HE2 TYR 50 2HE TYR 50 -4.827 -6.841 1.553 148 HH TYR 50 HH TYR 50 -3.488 -7.199 3.278 149 H GLY 51 H GLY 51 -9.036 -9.889 -2.309 150 1HA GLY 51 1HA GLY 51 -10.476 -12.070 -3.338 151 2HA GLY 51 2HA GLY 51 -11.555 -11.280 -2.188 152 1HN NH2 52 1H GLY 51 -10.733 -8.558 -2.650 153 2HN NH2 52 2H GLY 51 -11.204 -8.124 -4.222 Start of MODEL 19 1 1H ACE 33 1H ACE 33 -1.825 17.694 1.632 2 2H ACE 33 2H ACE 33 -2.564 16.679 0.393 3 3H ACE 33 3H ACE 33 -2.046 18.317 -0.003 4 H PHE 34 H PHE 34 -0.190 16.040 1.963 5 HA PHE 34 HA PHE 34 2.227 16.458 0.469 6 1HB PHE 34 2HB PHE 34 1.279 14.386 2.465 7 2HB PHE 34 1HB PHE 34 2.936 14.438 1.865 8 HD1 PHE 34 1HD PHE 34 4.178 16.723 2.047 9 HD2 PHE 34 2HD PHE 34 0.652 15.723 4.288 10 HE1 PHE 34 1HE PHE 34 4.716 18.503 3.687 11 HE2 PHE 34 2HE PHE 34 1.191 17.503 5.929 12 HZ PHE 34 HZ PHE 34 3.222 18.893 5.629 13 HA PRO 35 HA PRO 35 1.593 13.779 -2.948 14 1HB PRO 35 2HB PRO 35 4.160 12.960 -3.420 15 2HB PRO 35 1HB PRO 35 3.558 14.567 -3.871 16 1HG PRO 35 2HG PRO 35 5.199 13.740 -1.526 17 2HG PRO 35 1HG PRO 35 5.316 15.195 -2.528 18 1HD PRO 35 2HD PRO 35 4.145 15.146 -0.064 19 2HD PRO 35 1HD PRO 35 3.691 16.289 -1.343 20 H ARG 36 H ARG 36 2.936 12.780 0.071 21 HA ARG 36 HA ARG 36 3.410 10.005 -0.441 22 1HB ARG 36 2HB ARG 36 4.183 11.143 1.562 23 2HB ARG 36 1HB ARG 36 2.528 11.538 2.023 24 1HG ARG 36 2HG ARG 36 3.606 9.514 3.193 25 2HG ARG 36 1HG ARG 36 2.005 9.270 2.499 26 1HD ARG 36 2HD ARG 36 3.002 8.238 0.496 27 2HD ARG 36 1HD ARG 36 4.628 8.533 1.143 28 HE ARG 36 HE ARG 36 4.295 6.695 2.596 29 1HH1 ARG 36 1HH2 ARG 36 1.831 7.974 3.857 30 2HH1 ARG 36 2HH2 ARG 36 0.635 6.756 3.564 31 1HH2 ARG 36 1HH1 ARG 36 2.522 5.104 1.169 32 2HH2 ARG 36 2HH1 ARG 36 1.027 5.130 2.042 33 H ILE 37 H ILE 37 0.450 11.815 0.296 34 HA ILE 37 HA ILE 37 -1.336 9.763 0.975 35 HB ILE 37 HB ILE 37 -1.701 12.150 -0.875 36 1HG1 ILE 37 2HG1 ILE 37 -2.226 11.852 2.098 37 2HG1 ILE 37 1HG1 ILE 37 -0.811 12.648 1.409 38 1HG2 ILE 37 1HG2 ILE 37 -3.520 10.053 -0.055 39 2HG2 ILE 37 2HG2 ILE 37 -3.807 11.401 -1.155 40 3HG2 ILE 37 3HG2 ILE 37 -4.055 11.610 0.579 41 1HD1 ILE 37 1HD1 ILE 37 -1.979 14.539 1.019 42 2HD1 ILE 37 2HD1 ILE 37 -3.299 13.831 1.951 43 3HD1 ILE 37 3HD1 ILE 37 -3.257 13.642 0.198 44 H TRP 38 H TRP 38 0.285 10.384 -2.042 45 HA TRP 38 HA TRP 38 -1.453 8.856 -3.772 46 1HB TRP 38 2HB TRP 38 0.226 10.576 -4.463 47 2HB TRP 38 1HB TRP 38 1.514 9.476 -3.971 48 HD1 TRP 38 HD TRP 38 -1.465 9.605 -6.423 49 HE1 TRP 38 1HE TRP 38 -0.900 8.127 -8.458 50 HE3 TRP 38 3HE TRP 38 3.017 7.686 -4.902 51 HZ2 TRP 38 2HZ TRP 38 1.178 6.364 -9.326 52 HZ3 TRP 38 3HZ TRP 38 4.267 6.111 -6.350 53 HH2 TRP 38 HH TRP 38 3.354 5.448 -8.558 54 H LEU 39 H LEU 39 1.394 8.055 -1.780 55 HA LEU 39 HA LEU 39 1.755 5.375 -2.764 56 1HB LEU 39 2HB LEU 39 2.335 6.580 -0.037 57 2HB LEU 39 1HB LEU 39 3.104 5.149 -0.723 58 HG LEU 39 HG LEU 39 3.275 7.981 -1.794 59 1HD1 LEU 39 1HD1 LEU 39 5.198 8.129 -0.629 60 2HD1 LEU 39 2HD1 LEU 39 5.767 6.596 -1.288 61 3HD1 LEU 39 3HD1 LEU 39 4.769 6.614 0.166 62 1HD2 LEU 39 1HD2 LEU 39 4.461 5.401 -2.865 63 2HD2 LEU 39 2HD2 LEU 39 4.774 7.014 -3.504 64 3HD2 LEU 39 3HD2 LEU 39 3.158 6.318 -3.618 65 H HIS 40 H HIS 40 -0.383 6.822 -0.377 66 HA HIS 40 HA HIS 40 -1.217 4.490 1.027 67 1HB HIS 40 2HB HIS 40 -1.691 6.887 1.592 68 2HB HIS 40 1HB HIS 40 -2.813 6.951 0.233 69 HD1 HIS 40 1HD HIS 40 -2.284 4.847 3.380 70 HD2 HIS 40 2HD HIS 40 -5.376 6.188 0.926 71 HE1 HIS 40 1HE HIS 40 -4.442 4.080 4.462 72 H ASN 41 H ASN 41 -2.207 5.849 -2.082 73 HA ASN 41 HA ASN 41 -4.521 4.247 -2.560 74 1HB ASN 41 2HB ASN 41 -3.650 6.287 -3.807 75 2HB ASN 41 1HB ASN 41 -2.469 5.224 -4.570 76 1HD2 ASN 41 1HD2 ASN 41 -3.959 6.206 -6.486 77 2HD2 ASN 41 2HD2 ASN 41 -5.243 5.200 -6.954 78 H LEU 42 H LEU 42 -1.068 3.608 -2.941 79 HA LEU 42 HA LEU 42 -1.184 1.255 -4.540 80 1HB LEU 42 2HB LEU 42 0.838 2.578 -3.939 81 2HB LEU 42 1HB LEU 42 0.697 2.009 -2.276 82 HG LEU 42 HG LEU 42 0.769 -0.368 -3.272 83 1HD1 LEU 42 1HD1 LEU 42 1.026 -0.618 -5.500 84 2HD1 LEU 42 2HD1 LEU 42 2.372 0.522 -5.528 85 3HD1 LEU 42 3HD1 LEU 42 0.714 1.110 -5.658 86 1HD2 LEU 42 1HD2 LEU 42 3.297 -0.222 -3.525 87 2HD2 LEU 42 2HD2 LEU 42 2.652 0.461 -2.032 88 3HD2 LEU 42 3HD2 LEU 42 3.132 1.526 -3.353 89 H GLY 43 H GLY 43 -1.660 1.763 -1.067 90 1HA GLY 43 1HA GLY 43 -1.546 -0.926 -0.187 91 2HA GLY 43 2HA GLY 43 -2.522 0.329 0.577 92 H GLN 44 H GLN 44 -3.944 0.744 -2.077 93 HA GLN 44 HA GLN 44 -6.219 -0.913 -1.598 94 1HB GLN 44 2HB GLN 44 -6.091 1.291 -2.814 95 2HB GLN 44 1HB GLN 44 -5.343 0.443 -4.169 96 1HG GLN 44 2HG GLN 44 -7.334 -1.010 -4.353 97 2HG GLN 44 1HG GLN 44 -8.082 -0.152 -3.005 98 1HE2 GLN 44 1HE2 GLN 44 -9.506 -0.067 -5.357 99 2HE2 GLN 44 2HE2 GLN 44 -9.366 1.454 -6.098 100 H HIS 45 H HIS 45 -3.415 -1.307 -3.740 101 HA HIS 45 HA HIS 45 -4.332 -3.471 -5.329 102 1HB HIS 45 2HB HIS 45 -1.594 -2.784 -4.207 103 2HB HIS 45 1HB HIS 45 -1.867 -3.936 -5.515 104 HD1 HIS 45 1HD HIS 45 -3.728 -2.641 -7.381 105 HD2 HIS 45 2HD HIS 45 -0.854 -0.397 -5.360 106 HE1 HIS 45 1HE HIS 45 -3.410 -0.513 -8.718 107 H ILE 46 H ILE 46 -2.942 -3.399 -2.067 108 HA ILE 46 HA ILE 46 -2.628 -6.225 -1.702 109 HB ILE 46 HB ILE 46 -3.221 -3.966 0.240 110 1HG1 ILE 46 2HG1 ILE 46 -0.573 -5.211 -0.551 111 2HG1 ILE 46 1HG1 ILE 46 -1.192 -3.704 -1.226 112 1HG2 ILE 46 1HG2 ILE 46 -2.704 -5.386 1.988 113 2HG2 ILE 46 2HG2 ILE 46 -1.690 -6.423 0.983 114 3HG2 ILE 46 3HG2 ILE 46 -3.446 -6.544 0.885 115 1HD1 ILE 46 1HD1 ILE 46 -0.329 -4.291 1.601 116 2HD1 ILE 46 2HD1 ILE 46 -1.441 -2.966 1.260 117 3HD1 ILE 46 3HD1 ILE 46 0.172 -2.969 0.546 118 H TYR 47 H TYR 47 -5.363 -4.032 -1.272 119 HA TYR 47 HA TYR 47 -7.130 -5.785 0.122 120 1HB TYR 47 2HB TYR 47 -7.371 -3.322 -0.217 121 2HB TYR 47 1HB TYR 47 -7.726 -3.618 -1.919 122 HD1 TYR 47 1HD TYR 47 -9.843 -4.574 -2.623 123 HD2 TYR 47 2HD TYR 47 -8.947 -4.027 1.542 124 HE1 TYR 47 1HE TYR 47 -12.223 -4.985 -2.057 125 HE2 TYR 47 2HE TYR 47 -11.327 -4.437 2.109 126 HH TYR 47 HH TYR 47 -13.390 -4.703 1.289 127 H GLU 48 H GLU 48 -6.352 -5.457 -3.309 128 HA GLU 48 HA GLU 48 -8.516 -7.088 -4.311 129 1HB GLU 48 2HB GLU 48 -5.771 -6.359 -5.382 130 2HB GLU 48 1HB GLU 48 -7.038 -7.121 -6.343 131 1HG GLU 48 2HG GLU 48 -8.534 -5.203 -5.870 132 2HG GLU 48 1HG GLU 48 -7.243 -4.438 -4.943 133 H THR 49 H THR 49 -5.358 -7.786 -2.952 134 HA THR 49 HA THR 49 -4.973 -10.433 -3.955 135 HB THR 49 HB THR 49 -4.198 -9.212 -1.286 136 HG1 THR 49 1HG THR 49 -3.414 -7.879 -2.809 137 1HG2 THR 49 1HG2 THR 49 -3.076 -11.120 -0.920 138 2HG2 THR 49 2HG2 THR 49 -2.231 -10.936 -2.457 139 3HG2 THR 49 3HG2 THR 49 -3.771 -11.794 -2.396 140 H TYR 50 H TYR 50 -6.815 -9.190 -1.185 141 HA TYR 50 HA TYR 50 -7.385 -11.709 0.060 142 1HB TYR 50 2HB TYR 50 -8.895 -9.077 -0.045 143 2HB TYR 50 1HB TYR 50 -9.215 -10.367 1.114 144 HD1 TYR 50 1HD TYR 50 -6.961 -7.652 0.162 145 HD2 TYR 50 2HD TYR 50 -7.505 -10.992 2.806 146 HE1 TYR 50 1HE TYR 50 -5.145 -6.795 1.617 147 HE2 TYR 50 2HE TYR 50 -5.688 -10.137 4.262 148 HH TYR 50 HH TYR 50 -4.143 -7.011 3.623 149 H GLY 51 H GLY 51 -8.911 -9.953 -2.606 150 1HA GLY 51 1HA GLY 51 -11.172 -11.830 -2.720 151 2HA GLY 51 2HA GLY 51 -10.889 -10.481 -3.820 152 1HN NH2 52 1H GLY 51 -8.741 -13.250 -2.984 153 2HN NH2 52 2H GLY 51 -8.590 -13.809 -4.579 Start of MODEL 20 1 1H ACE 33 1H ACE 33 1.945 10.538 -8.740 2 2H ACE 33 2H ACE 33 0.956 10.166 -7.328 3 3H ACE 33 3H ACE 33 2.318 9.128 -7.751 4 H PHE 34 H PHE 34 3.029 12.398 -8.265 5 HA PHE 34 HA PHE 34 5.216 12.639 -6.598 6 1HB PHE 34 2HB PHE 34 3.862 14.245 -8.287 7 2HB PHE 34 1HB PHE 34 3.389 14.986 -6.758 8 HD1 PHE 34 1HD PHE 34 4.921 16.308 -5.503 9 HD2 PHE 34 2HD PHE 34 6.324 13.936 -8.800 10 HE1 PHE 34 1HE PHE 34 7.137 17.412 -5.356 11 HE2 PHE 34 2HE PHE 34 8.540 15.041 -8.651 12 HZ PHE 34 HZ PHE 34 8.946 16.779 -6.929 13 HA PRO 35 HA PRO 35 2.544 14.427 -3.005 14 1HB PRO 35 2HB PRO 35 -0.106 13.744 -3.016 15 2HB PRO 35 1HB PRO 35 0.504 15.267 -3.690 16 1HG PRO 35 2HG PRO 35 -0.262 12.745 -5.078 17 2HG PRO 35 1HG PRO 35 -0.545 14.425 -5.556 18 1HD PRO 35 2HD PRO 35 1.420 12.877 -6.617 19 2HD PRO 35 1HD PRO 35 1.537 14.642 -6.488 20 H ARG 36 H ARG 36 2.335 13.178 -1.088 21 HA ARG 36 HA ARG 36 3.012 10.399 -1.233 22 1HB ARG 36 2HB ARG 36 3.595 11.811 0.652 23 2HB ARG 36 1HB ARG 36 1.896 12.160 0.969 24 1HG ARG 36 2HG ARG 36 2.978 10.371 2.451 25 2HG ARG 36 1HG ARG 36 1.463 9.921 1.669 26 1HD ARG 36 1HD ARG 36 2.734 8.775 -0.131 27 2HD ARG 36 2HD ARG 36 4.251 9.212 0.678 28 HE ARG 36 HE ARG 36 2.380 7.145 1.560 29 1HH1 ARG 36 1HH2 ARG 36 5.458 8.302 1.923 30 2HH1 ARG 36 2HH2 ARG 36 5.587 7.997 3.623 31 1HH2 ARG 36 1HH1 ARG 36 2.225 7.249 4.016 32 2HH2 ARG 36 2HH1 ARG 36 3.758 7.400 4.807 33 H ILE 37 H ILE 37 -0.081 12.066 -1.104 34 HA ILE 37 HA ILE 37 -1.805 10.054 -0.154 35 HB ILE 37 HB ILE 37 -2.198 11.972 -2.481 36 1HG1 ILE 37 2HG1 ILE 37 -1.437 13.243 -0.598 37 2HG1 ILE 37 1HG1 ILE 37 -3.190 13.419 -0.627 38 1HG2 ILE 37 1HG2 ILE 37 -4.251 11.043 -2.572 39 2HG2 ILE 37 2HG2 ILE 37 -4.546 11.713 -0.968 40 3HG2 ILE 37 3HG2 ILE 37 -3.934 10.068 -1.137 41 1HD1 ILE 37 1HD1 ILE 37 -3.337 11.516 1.014 42 2HD1 ILE 37 2HD1 ILE 37 -2.520 12.942 1.654 43 3HD1 ILE 37 3HD1 ILE 37 -1.578 11.547 1.130 44 H TRP 38 H TRP 38 0.064 10.182 -3.080 45 HA TRP 38 HA TRP 38 -1.475 8.268 -4.621 46 1HB TRP 38 2HB TRP 38 0.164 9.922 -5.524 47 2HB TRP 38 1HB TRP 38 1.464 9.036 -4.726 48 HD1 TRP 38 HD TRP 38 2.521 7.133 -6.046 49 HE1 TRP 38 1HE TRP 38 1.921 5.823 -8.184 50 HE3 TRP 38 3HE TRP 38 -2.121 9.047 -6.983 51 HZ2 TRP 38 2HZ TRP 38 -0.240 5.615 -10.046 52 HZ3 TRP 38 3HZ TRP 38 -3.426 8.276 -8.944 53 HH2 TRP 38 HH TRP 38 -2.492 6.564 -10.476 54 H LEU 39 H LEU 39 1.247 8.040 -2.339 55 HA LEU 39 HA LEU 39 1.812 5.249 -2.749 56 1HB LEU 39 2HB LEU 39 2.140 7.011 -0.297 57 2HB LEU 39 1HB LEU 39 3.017 5.516 -0.619 58 HG LEU 39 HG LEU 39 3.166 8.103 -2.188 59 1HD1 LEU 39 1HD1 LEU 39 5.676 6.922 -1.433 60 2HD1 LEU 39 2HD1 LEU 39 4.642 7.033 -0.008 61 3HD1 LEU 39 3HD1 LEU 39 5.007 8.480 -0.948 62 1HD2 LEU 39 1HD2 LEU 39 3.991 5.297 -2.861 63 2HD2 LEU 39 2HD2 LEU 39 4.989 6.642 -3.417 64 3HD2 LEU 39 3HD2 LEU 39 3.298 6.536 -3.908 65 H HIS 40 H HIS 40 -0.553 6.991 -0.811 66 HA HIS 40 HA HIS 40 -1.347 4.859 0.932 67 1HB HIS 40 2HB HIS 40 -1.874 7.294 1.166 68 2HB HIS 40 1HB HIS 40 -2.955 7.165 -0.221 69 HD1 HIS 40 1HD HIS 40 -5.198 5.919 0.115 70 HD2 HIS 40 2HD HIS 40 -2.837 6.035 3.549 71 HE1 HIS 40 1HE HIS 40 -6.674 5.154 2.025 72 H ASN 41 H ASN 41 -2.267 5.746 -2.359 73 HA ASN 41 HA ASN 41 -4.553 4.058 -2.655 74 1HB ASN 41 2HB ASN 41 -3.713 5.919 -4.153 75 2HB ASN 41 1HB ASN 41 -2.465 4.811 -4.723 76 1HD2 ASN 41 1HD2 ASN 41 -3.580 5.076 -6.900 77 2HD2 ASN 41 2HD2 ASN 41 -4.947 4.125 -7.229 78 H LEU 42 H LEU 42 -1.086 3.425 -2.846 79 HA LEU 42 HA LEU 42 -1.106 0.899 -4.145 80 1HB LEU 42 2HB LEU 42 0.646 1.964 -1.903 81 2HB LEU 42 1HB LEU 42 1.070 0.638 -2.985 82 HG LEU 42 HG LEU 42 0.561 3.524 -3.769 83 1HD1 LEU 42 1HD1 LEU 42 2.792 2.858 -2.718 84 2HD1 LEU 42 2HD1 LEU 42 2.889 3.584 -4.323 85 3HD1 LEU 42 3HD1 LEU 42 3.049 1.838 -4.133 86 1HD2 LEU 42 1HD2 LEU 42 -0.129 2.595 -5.725 87 2HD2 LEU 42 2HD2 LEU 42 0.512 1.008 -5.301 88 3HD2 LEU 42 3HD2 LEU 42 1.580 2.238 -5.976 89 H GLY 43 H GLY 43 -1.739 1.787 -0.769 90 1HA GLY 43 1HA GLY 43 -1.653 -0.778 0.412 91 2HA GLY 43 2HA GLY 43 -2.688 0.535 0.976 92 H GLN 44 H GLN 44 -4.173 0.767 -1.515 93 HA GLN 44 HA GLN 44 -6.283 -1.100 -1.034 94 1HB GLN 44 2HB GLN 44 -5.532 0.609 -3.428 95 2HB GLN 44 1HB GLN 44 -7.091 -0.194 -3.241 96 1HG GLN 44 2HG GLN 44 -7.487 1.042 -1.148 97 2HG GLN 44 1HG GLN 44 -5.918 1.830 -1.308 98 1HE2 GLN 44 1HE2 GLN 44 -8.286 3.401 -1.237 99 2HE2 GLN 44 2HE2 GLN 44 -8.536 4.090 -2.767 100 H HIS 45 H HIS 45 -3.467 -1.210 -3.169 101 HA HIS 45 HA HIS 45 -4.261 -3.336 -4.889 102 1HB HIS 45 2HB HIS 45 -2.257 -1.839 -5.091 103 2HB HIS 45 1HB HIS 45 -1.518 -2.707 -3.747 104 HD1 HIS 45 1HD HIS 45 -3.076 -3.568 -7.129 105 HD2 HIS 45 2HD HIS 45 -0.025 -4.864 -4.601 106 HE1 HIS 45 1HE HIS 45 -1.897 -5.456 -8.339 107 H ILE 46 H ILE 46 -2.771 -3.360 -1.658 108 HA ILE 46 HA ILE 46 -2.310 -6.173 -1.450 109 HB ILE 46 HB ILE 46 -3.012 -4.082 0.638 110 1HG1 ILE 46 2HG1 ILE 46 -0.304 -5.049 -0.325 111 2HG1 ILE 46 1HG1 ILE 46 -1.060 -3.543 -0.841 112 1HG2 ILE 46 1HG2 ILE 46 -1.396 -5.768 1.933 113 2HG2 ILE 46 2HG2 ILE 46 -2.069 -6.914 0.774 114 3HG2 ILE 46 3HG2 ILE 46 -3.138 -6.033 1.866 115 1HD1 ILE 46 1HD1 ILE 46 0.582 -3.298 1.073 116 2HD1 ILE 46 2HD1 ILE 46 -0.540 -4.231 2.063 117 3HD1 ILE 46 3HD1 ILE 46 -1.033 -2.670 1.404 118 H TYR 47 H TYR 47 -5.146 -4.165 -0.794 119 HA TYR 47 HA TYR 47 -6.765 -6.247 0.392 120 1HB TYR 47 2HB TYR 47 -7.383 -3.620 -1.002 121 2HB TYR 47 1HB TYR 47 -8.576 -4.562 -0.109 122 HD1 TYR 47 1HD TYR 47 -5.771 -5.307 1.663 123 HD2 TYR 47 2HD TYR 47 -8.259 -1.904 0.826 124 HE1 TYR 47 1HE TYR 47 -5.028 -4.242 3.776 125 HE2 TYR 47 2HE TYR 47 -7.514 -0.841 2.938 126 HH TYR 47 HH TYR 47 -5.184 -1.187 4.447 127 H GLU 48 H GLU 48 -6.105 -5.203 -2.899 128 HA GLU 48 HA GLU 48 -8.316 -6.492 -4.206 129 1HB GLU 48 2HB GLU 48 -5.512 -5.720 -5.064 130 2HB GLU 48 1HB GLU 48 -6.756 -6.268 -6.189 131 1HG GLU 48 2HG GLU 48 -8.226 -4.415 -5.445 132 2HG GLU 48 1HG GLU 48 -6.956 -3.857 -4.355 133 H THR 49 H THR 49 -5.256 -7.675 -2.964 134 HA THR 49 HA THR 49 -4.981 -10.076 -4.469 135 HB THR 49 HB THR 49 -4.337 -9.529 -1.551 136 HG1 THR 49 1HG THR 49 -2.217 -9.128 -2.798 137 1HG2 THR 49 1HG2 THR 49 -3.366 -11.539 -3.581 138 2HG2 THR 49 2HG2 THR 49 -3.980 -11.834 -1.953 139 3HG2 THR 49 3HG2 THR 49 -2.392 -11.101 -2.177 140 H TYR 50 H TYR 50 -6.979 -9.294 -1.651 141 HA TYR 50 HA TYR 50 -7.806 -12.005 -1.073 142 1HB TYR 50 2HB TYR 50 -9.035 -9.288 -0.503 143 2HB TYR 50 1HB TYR 50 -9.536 -10.793 0.267 144 HD1 TYR 50 1HD TYR 50 -7.102 -8.109 0.231 145 HD2 TYR 50 2HD TYR 50 -7.853 -12.096 1.641 146 HE1 TYR 50 1HE TYR 50 -5.278 -7.865 1.894 147 HE2 TYR 50 2HE TYR 50 -6.029 -11.852 3.303 148 HH TYR 50 HH TYR 50 -4.660 -8.883 4.105 149 H GLY 51 H GLY 51 -8.959 -9.484 -3.255 150 1HA GLY 51 1HA GLY 51 -10.210 -10.129 -5.267 151 2HA GLY 51 2HA GLY 51 -10.937 -11.440 -4.338 152 1HN NH2 52 1H GLY 51 -10.730 -7.833 -4.220 153 2HN NH2 52 2H GLY 51 -12.337 -7.612 -3.719
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