USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 142 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 ARG H1 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ARG H3 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.004 -2.312 0.716 1.00 0.00 N ATOM 2 CA ARG A 1 12.029 -2.359 -0.337 1.00 0.00 C ATOM 3 C ARG A 1 12.283 -0.990 -0.982 1.00 0.00 C ATOM 4 O ARG A 1 13.433 -0.581 -1.123 1.00 0.00 O ATOM 5 CB ARG A 1 11.660 -3.401 -1.404 1.00 0.00 C ATOM 6 CG ARG A 1 12.623 -3.455 -2.580 1.00 0.00 C ATOM 7 CD ARG A 1 12.317 -4.629 -3.499 1.00 0.00 C ATOM 8 NE ARG A 1 10.919 -4.643 -3.936 1.00 0.00 N ATOM 9 CZ ARG A 1 10.403 -5.560 -4.758 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.179 -6.518 -5.259 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.113 -5.520 -5.079 1.00 0.00 N ATOM 0 H2 ARG A 1 10.874 -3.263 1.116 1.00 0.00 H new ATOM 0 HA ARG A 1 12.961 -2.656 0.144 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.619 -4.385 -0.937 1.00 0.00 H new ATOM 0 HB3 ARG A 1 10.659 -3.184 -1.778 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.562 -2.524 -3.144 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.645 -3.538 -2.211 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.968 -4.583 -4.372 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.543 -5.561 -2.981 1.00 0.00 H new ATOM 0 HE ARG A 1 10.302 -3.907 -3.591 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.169 -6.552 -5.015 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.784 -7.218 -5.887 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.515 -4.787 -4.697 1.00 0.00 H new ATOM 0 HH22 ARG A 1 8.722 -6.222 -5.707 1.00 0.00 H new ATOM 25 N ARG A 2 11.222 -0.289 -1.366 1.00 0.00 N ATOM 26 CA ARG A 2 11.358 1.028 -1.990 1.00 0.00 C ATOM 27 C ARG A 2 9.997 1.698 -2.147 1.00 0.00 C ATOM 28 O ARG A 2 9.887 2.921 -2.098 1.00 0.00 O ATOM 29 CB ARG A 2 12.039 0.917 -3.360 1.00 0.00 C ATOM 30 CG ARG A 2 12.444 2.262 -3.943 1.00 0.00 C ATOM 31 CD ARG A 2 13.163 2.110 -5.276 1.00 0.00 C ATOM 32 NE ARG A 2 12.286 1.604 -6.339 1.00 0.00 N ATOM 33 CZ ARG A 2 11.268 2.290 -6.872 1.00 0.00 C ATOM 34 NH1 ARG A 2 10.987 3.520 -6.446 1.00 0.00 N ATOM 35 NH2 ARG A 2 10.535 1.745 -7.840 1.00 0.00 N ATOM 0 H ARG A 2 10.259 -0.607 -1.258 1.00 0.00 H new ATOM 0 HA ARG A 2 11.979 1.640 -1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.924 0.288 -3.268 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.363 0.417 -4.054 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.557 2.881 -4.078 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.092 2.783 -3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.571 3.075 -5.576 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.007 1.431 -5.153 1.00 0.00 H new ATOM 0 HE ARG A 2 12.465 0.665 -6.696 1.00 0.00 H new ATOM 0 HH11 ARG A 2 11.549 3.945 -5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 2 10.210 4.037 -6.857 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.749 0.806 -8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.759 2.267 -8.247 1.00 0.00 H new ATOM 49 N ILE A 3 8.963 0.892 -2.337 1.00 0.00 N ATOM 50 CA ILE A 3 7.615 1.413 -2.497 1.00 0.00 C ATOM 51 C ILE A 3 6.965 1.563 -1.131 1.00 0.00 C ATOM 52 O ILE A 3 7.146 0.711 -0.265 1.00 0.00 O ATOM 53 CB ILE A 3 6.755 0.481 -3.384 1.00 0.00 C ATOM 54 CG1 ILE A 3 7.417 0.280 -4.753 1.00 0.00 C ATOM 55 CG2 ILE A 3 5.344 1.034 -3.552 1.00 0.00 C ATOM 56 CD1 ILE A 3 7.612 1.563 -5.534 1.00 0.00 C ATOM 0 H ILE A 3 9.032 -0.125 -2.384 1.00 0.00 H new ATOM 0 HA ILE A 3 7.678 2.384 -2.988 1.00 0.00 H new ATOM 0 HB ILE A 3 6.683 -0.486 -2.886 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.386 -0.198 -4.610 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.808 -0.404 -5.343 1.00 0.00 H new ATOM 0 HG21 ILE A 3 4.761 0.360 -4.180 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.869 1.122 -2.575 1.00 0.00 H new ATOM 0 HG23 ILE A 3 5.392 2.016 -4.022 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.085 1.339 -6.490 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.644 2.033 -5.710 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.247 2.242 -4.965 1.00 0.00 H new ATOM 68 N CYS A 4 6.230 2.647 -0.933 1.00 0.00 N ATOM 69 CA CYS A 4 5.577 2.895 0.342 1.00 0.00 C ATOM 70 C CYS A 4 4.283 3.666 0.124 1.00 0.00 C ATOM 71 O CYS A 4 4.240 4.889 0.241 1.00 0.00 O ATOM 72 CB CYS A 4 6.512 3.664 1.274 1.00 0.00 C ATOM 73 SG CYS A 4 6.062 3.561 3.036 1.00 0.00 S ATOM 0 H CYS A 4 6.071 3.367 -1.638 1.00 0.00 H new ATOM 0 HA CYS A 4 5.337 1.940 0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.526 3.285 1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.524 4.712 0.974 1.00 0.00 H new ATOM 78 N ARG A 5 3.230 2.938 -0.211 1.00 0.00 N ATOM 79 CA ARG A 5 1.935 3.549 -0.457 1.00 0.00 C ATOM 80 C ARG A 5 0.822 2.721 0.166 1.00 0.00 C ATOM 81 O ARG A 5 0.691 1.534 -0.119 1.00 0.00 O ATOM 82 CB ARG A 5 1.695 3.702 -1.964 1.00 0.00 C ATOM 83 CG ARG A 5 0.339 4.301 -2.311 1.00 0.00 C ATOM 84 CD ARG A 5 0.205 5.729 -1.805 1.00 0.00 C ATOM 85 NE ARG A 5 -1.153 6.249 -1.978 1.00 0.00 N ATOM 86 CZ ARG A 5 -1.523 7.495 -1.676 1.00 0.00 C ATOM 87 NH1 ARG A 5 -0.630 8.362 -1.205 1.00 0.00 N ATOM 88 NH2 ARG A 5 -2.786 7.874 -1.848 1.00 0.00 N ATOM 0 H ARG A 5 3.247 1.924 -0.319 1.00 0.00 H new ATOM 0 HA ARG A 5 1.932 4.537 0.004 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.479 4.331 -2.385 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.782 2.724 -2.438 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.200 4.284 -3.392 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.451 3.687 -1.879 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.475 5.766 -0.750 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.909 6.369 -2.337 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.861 5.618 -2.353 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.340 8.075 -1.074 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.915 9.314 -0.975 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.472 7.212 -2.211 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.069 8.826 -1.617 1.00 0.00 H new ATOM 102 N CYS A 6 0.014 3.346 0.999 1.00 0.00 N ATOM 103 CA CYS A 6 -1.092 2.650 1.628 1.00 0.00 C ATOM 104 C CYS A 6 -2.367 2.853 0.824 1.00 0.00 C ATOM 105 O CYS A 6 -2.708 3.980 0.456 1.00 0.00 O ATOM 106 CB CYS A 6 -1.292 3.131 3.065 1.00 0.00 C ATOM 107 SG CYS A 6 0.155 2.873 4.145 1.00 0.00 S ATOM 0 H CYS A 6 0.101 4.329 1.255 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.855 1.586 1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.536 4.193 3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.149 2.613 3.494 1.00 0.00 H new ATOM 112 N ILE A 7 -3.068 1.765 0.562 1.00 0.00 N ATOM 113 CA ILE A 7 -4.314 1.819 -0.181 1.00 0.00 C ATOM 114 C ILE A 7 -5.456 1.377 0.718 1.00 0.00 C ATOM 115 O ILE A 7 -5.297 0.465 1.529 1.00 0.00 O ATOM 116 CB ILE A 7 -4.269 0.953 -1.464 1.00 0.00 C ATOM 117 CG1 ILE A 7 -5.625 0.968 -2.181 1.00 0.00 C ATOM 118 CG2 ILE A 7 -3.843 -0.475 -1.146 1.00 0.00 C ATOM 119 CD1 ILE A 7 -5.639 0.191 -3.481 1.00 0.00 C ATOM 0 H ILE A 7 -2.793 0.827 0.855 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.471 2.849 -0.500 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.525 1.385 -2.133 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.382 0.556 -1.514 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.907 2.001 -2.383 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.820 -1.061 -2.065 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.850 -0.467 -0.696 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.554 -0.920 -0.450 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.631 0.248 -3.928 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.906 0.616 -4.167 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.389 -0.852 -3.284 1.00 0.00 H new ATOM 131 N CYS A 8 -6.587 2.038 0.593 1.00 0.00 N ATOM 132 CA CYS A 8 -7.744 1.727 1.414 1.00 0.00 C ATOM 133 C CYS A 8 -9.015 2.195 0.721 1.00 0.00 C ATOM 134 O CYS A 8 -9.022 3.234 0.060 1.00 0.00 O ATOM 135 CB CYS A 8 -7.603 2.399 2.786 1.00 0.00 C ATOM 136 SG CYS A 8 -8.891 1.963 4.005 1.00 0.00 S ATOM 0 H CYS A 8 -6.733 2.798 -0.072 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.804 0.648 1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.630 2.138 3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.610 3.480 2.645 1.00 0.00 H new ATOM 141 N GLY A 9 -10.079 1.423 0.867 1.00 0.00 N ATOM 142 CA GLY A 9 -11.339 1.769 0.254 1.00 0.00 C ATOM 143 C GLY A 9 -12.509 1.186 1.013 1.00 0.00 C ATOM 144 O GLY A 9 -12.461 1.057 2.233 1.00 0.00 O ATOM 0 H GLY A 9 -10.090 0.556 1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.437 2.854 0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.355 1.407 -0.774 1.00 0.00 H new ATOM 148 N ARG A 10 -13.566 0.831 0.301 1.00 0.00 N ATOM 149 CA ARG A 10 -14.741 0.268 0.929 1.00 0.00 C ATOM 150 C ARG A 10 -14.646 -1.256 1.014 1.00 0.00 C ATOM 151 O ARG A 10 -15.558 -1.969 0.600 1.00 0.00 O ATOM 152 CB ARG A 10 -16.005 0.700 0.176 1.00 0.00 C ATOM 153 CG ARG A 10 -17.291 0.485 0.963 1.00 0.00 C ATOM 154 CD ARG A 10 -17.231 1.157 2.328 1.00 0.00 C ATOM 155 NE ARG A 10 -17.007 2.601 2.226 1.00 0.00 N ATOM 156 CZ ARG A 10 -16.801 3.402 3.274 1.00 0.00 C ATOM 157 NH1 ARG A 10 -16.776 2.898 4.505 1.00 0.00 N ATOM 158 NH2 ARG A 10 -16.616 4.707 3.091 1.00 0.00 N ATOM 0 H ARG A 10 -13.631 0.924 -0.713 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.800 0.650 1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.920 1.755 -0.083 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.066 0.146 -0.761 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -18.135 0.882 0.398 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.466 -0.583 1.090 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -18.163 0.973 2.863 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.431 0.708 2.917 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.009 3.021 1.296 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.914 1.898 4.649 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.618 3.512 5.304 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -16.631 5.097 2.149 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.459 5.317 3.893 1.00 0.00 H new ATOM 172 N GLY A 11 -13.542 -1.750 1.555 1.00 0.00 N ATOM 173 CA GLY A 11 -13.369 -3.183 1.687 1.00 0.00 C ATOM 174 C GLY A 11 -11.916 -3.592 1.805 1.00 0.00 C ATOM 175 O GLY A 11 -11.535 -4.299 2.735 1.00 0.00 O ATOM 0 H GLY A 11 -12.766 -1.188 1.904 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.912 -3.530 2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -13.812 -3.679 0.823 1.00 0.00 H new ATOM 179 N ILE A 12 -11.100 -3.148 0.860 1.00 0.00 N ATOM 180 CA ILE A 12 -9.685 -3.478 0.866 1.00 0.00 C ATOM 181 C ILE A 12 -8.860 -2.304 1.371 1.00 0.00 C ATOM 182 O ILE A 12 -8.996 -1.182 0.889 1.00 0.00 O ATOM 183 CB ILE A 12 -9.183 -3.875 -0.538 1.00 0.00 C ATOM 184 CG1 ILE A 12 -10.068 -4.973 -1.143 1.00 0.00 C ATOM 185 CG2 ILE A 12 -7.730 -4.334 -0.482 1.00 0.00 C ATOM 186 CD1 ILE A 12 -10.095 -6.256 -0.337 1.00 0.00 C ATOM 0 H ILE A 12 -11.394 -2.559 0.081 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.563 -4.330 1.535 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.242 -2.995 -1.178 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -11.086 -4.594 -1.238 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -9.716 -5.196 -2.150 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.397 -4.609 -1.483 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.107 -3.524 -0.102 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.646 -5.197 0.178 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.742 -6.982 -0.830 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.086 -6.661 -0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.477 -6.050 0.663 1.00 0.00 H new ATOM 198 N CYS A 13 -7.995 -2.593 2.330 1.00 0.00 N ATOM 199 CA CYS A 13 -7.116 -1.594 2.917 1.00 0.00 C ATOM 200 C CYS A 13 -5.833 -2.253 3.401 1.00 0.00 C ATOM 201 O CYS A 13 -5.845 -3.053 4.334 1.00 0.00 O ATOM 202 CB CYS A 13 -7.810 -0.881 4.084 1.00 0.00 C ATOM 203 SG CYS A 13 -9.326 0.018 3.617 1.00 0.00 S ATOM 0 H CYS A 13 -7.882 -3.527 2.724 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.875 -0.854 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.059 -1.617 4.848 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.109 -0.178 4.534 1.00 0.00 H new ATOM 208 N ARG A 14 -4.731 -1.921 2.746 1.00 0.00 N ATOM 209 CA ARG A 14 -3.432 -2.478 3.090 1.00 0.00 C ATOM 210 C ARG A 14 -2.309 -1.521 2.704 1.00 0.00 C ATOM 211 O ARG A 14 -2.355 -0.888 1.647 1.00 0.00 O ATOM 212 CB ARG A 14 -3.231 -3.831 2.399 1.00 0.00 C ATOM 213 CG ARG A 14 -3.363 -3.778 0.884 1.00 0.00 C ATOM 214 CD ARG A 14 -3.142 -5.145 0.256 1.00 0.00 C ATOM 215 NE ARG A 14 -3.233 -5.098 -1.205 1.00 0.00 N ATOM 216 CZ ARG A 14 -3.081 -6.160 -1.998 1.00 0.00 C ATOM 217 NH1 ARG A 14 -2.826 -7.355 -1.473 1.00 0.00 N ATOM 218 NH2 ARG A 14 -3.182 -6.026 -3.317 1.00 0.00 N ATOM 0 H ARG A 14 -4.711 -1.263 1.967 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.403 -2.624 4.170 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.243 -4.214 2.654 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.959 -4.540 2.792 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.354 -3.410 0.617 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.640 -3.070 0.480 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.162 -5.523 0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.882 -5.846 0.643 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.425 -4.197 -1.644 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.746 -7.461 -0.462 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.710 -8.165 -2.082 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.376 -5.111 -3.723 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.066 -6.838 -3.923 1.00 0.00 H new ATOM 232 N CYS A 15 -1.302 -1.420 3.554 1.00 0.00 N ATOM 233 CA CYS A 15 -0.176 -0.568 3.303 1.00 0.00 C ATOM 234 C CYS A 15 0.873 -1.305 2.478 1.00 0.00 C ATOM 235 O CYS A 15 1.337 -2.374 2.871 1.00 0.00 O ATOM 236 CB CYS A 15 0.410 -0.116 4.632 1.00 0.00 C ATOM 237 SG CYS A 15 -0.409 1.342 5.356 1.00 0.00 S ATOM 0 H CYS A 15 -1.252 -1.931 4.435 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.498 0.305 2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.350 -0.941 5.341 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.467 0.108 4.492 1.00 0.00 H new ATOM 242 N ILE A 16 1.255 -0.733 1.345 1.00 0.00 N ATOM 243 CA ILE A 16 2.252 -1.337 0.490 1.00 0.00 C ATOM 244 C ILE A 16 3.566 -0.598 0.676 1.00 0.00 C ATOM 245 O ILE A 16 3.919 0.279 -0.110 1.00 0.00 O ATOM 246 CB ILE A 16 1.832 -1.306 -0.997 1.00 0.00 C ATOM 247 CG1 ILE A 16 0.422 -1.884 -1.161 1.00 0.00 C ATOM 248 CG2 ILE A 16 2.828 -2.085 -1.849 1.00 0.00 C ATOM 249 CD1 ILE A 16 -0.127 -1.770 -2.567 1.00 0.00 C ATOM 0 H ILE A 16 0.884 0.153 1.000 1.00 0.00 H new ATOM 0 HA ILE A 16 2.361 -2.384 0.771 1.00 0.00 H new ATOM 0 HB ILE A 16 1.826 -0.270 -1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.434 -2.934 -0.870 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.252 -1.371 -0.475 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.517 -2.053 -2.893 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.818 -1.639 -1.751 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.862 -3.121 -1.512 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.128 -2.201 -2.603 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.173 -0.720 -2.856 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.524 -2.307 -3.257 1.00 0.00 H new ATOM 261 N CYS A 17 4.268 -0.933 1.745 1.00 0.00 N ATOM 262 CA CYS A 17 5.524 -0.282 2.054 1.00 0.00 C ATOM 263 C CYS A 17 6.615 -1.310 2.310 1.00 0.00 C ATOM 264 O CYS A 17 6.473 -2.181 3.167 1.00 0.00 O ATOM 265 CB CYS A 17 5.351 0.626 3.276 1.00 0.00 C ATOM 266 SG CYS A 17 6.757 1.738 3.598 1.00 0.00 S ATOM 0 H CYS A 17 3.987 -1.652 2.412 1.00 0.00 H new ATOM 0 HA CYS A 17 5.823 0.324 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.452 1.228 3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.188 0.003 4.155 1.00 0.00 H new ATOM 271 N GLY A 18 7.694 -1.205 1.550 1.00 0.00 N ATOM 272 CA GLY A 18 8.797 -2.127 1.691 1.00 0.00 C ATOM 273 C GLY A 18 9.703 -2.133 0.475 1.00 0.00 C ATOM 274 O GLY A 18 9.230 -1.983 -0.658 1.00 0.00 O ATOM 0 H GLY A 18 7.824 -0.491 0.833 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.379 -1.861 2.573 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.408 -3.132 1.856 1.00 0.00 H new TER 278 GLY A 18