USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=1 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+ -166:sc= -0.0209 (180deg=-0.298) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.458 -1.041 1.854 1.00 0.00 N ATOM 2 CA ARG A 1 12.656 -0.371 1.353 1.00 0.00 C ATOM 3 C ARG A 1 12.335 1.058 0.904 1.00 0.00 C ATOM 4 O ARG A 1 12.138 1.939 1.735 1.00 0.00 O ATOM 5 CB ARG A 1 13.304 -1.171 0.211 1.00 0.00 C ATOM 6 CG ARG A 1 13.734 -2.574 0.616 1.00 0.00 C ATOM 7 CD ARG A 1 14.336 -3.340 -0.556 1.00 0.00 C ATOM 8 NE ARG A 1 15.610 -2.770 -1.009 1.00 0.00 N ATOM 9 CZ ARG A 1 16.754 -2.823 -0.315 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.804 -3.452 0.857 1.00 0.00 N ATOM 11 NH2 ARG A 1 17.854 -2.258 -0.805 1.00 0.00 N ATOM 0 H2 ARG A 1 11.731 -1.904 2.366 1.00 0.00 H new ATOM 0 HA ARG A 1 13.374 -0.317 2.171 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.599 -1.241 -0.617 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.173 -0.625 -0.156 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.464 -2.512 1.423 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.874 -3.120 1.004 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.490 -4.379 -0.265 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.628 -3.343 -1.385 1.00 0.00 H new ATOM 0 HE ARG A 1 15.625 -2.301 -1.915 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.967 -3.898 1.233 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.679 -3.488 1.380 1.00 0.00 H new ATOM 0 HH21 ARG A 1 17.825 -1.785 -1.708 1.00 0.00 H new ATOM 0 HH22 ARG A 1 18.726 -2.298 -0.277 1.00 0.00 H new ATOM 25 N ARG A 2 12.300 1.288 -0.404 1.00 0.00 N ATOM 26 CA ARG A 2 12.020 2.619 -0.936 1.00 0.00 C ATOM 27 C ARG A 2 10.575 2.752 -1.424 1.00 0.00 C ATOM 28 O ARG A 2 10.036 3.857 -1.491 1.00 0.00 O ATOM 29 CB ARG A 2 12.997 2.948 -2.072 1.00 0.00 C ATOM 30 CG ARG A 2 12.801 4.333 -2.669 1.00 0.00 C ATOM 31 CD ARG A 2 13.883 4.666 -3.684 1.00 0.00 C ATOM 32 NE ARG A 2 15.203 4.790 -3.060 1.00 0.00 N ATOM 33 CZ ARG A 2 16.326 5.043 -3.733 1.00 0.00 C ATOM 34 NH1 ARG A 2 16.296 5.179 -5.056 1.00 0.00 N ATOM 35 NH2 ARG A 2 17.480 5.160 -3.083 1.00 0.00 N ATOM 0 H ARG A 2 12.461 0.574 -1.114 1.00 0.00 H new ATOM 0 HA ARG A 2 12.155 3.332 -0.123 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.017 2.866 -1.697 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.886 2.204 -2.861 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.823 4.388 -3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.808 5.077 -1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.915 3.889 -4.448 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.632 5.599 -4.189 1.00 0.00 H new ATOM 0 HE ARG A 2 15.267 4.676 -2.048 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.413 5.090 -5.558 1.00 0.00 H new ATOM 0 HH12 ARG A 2 17.156 5.373 -5.568 1.00 0.00 H new ATOM 0 HH21 ARG A 2 17.507 5.056 -2.069 1.00 0.00 H new ATOM 0 HH22 ARG A 2 18.338 5.354 -3.599 1.00 0.00 H new ATOM 49 N ILE A 3 9.948 1.637 -1.771 1.00 0.00 N ATOM 50 CA ILE A 3 8.576 1.674 -2.255 1.00 0.00 C ATOM 51 C ILE A 3 7.589 1.587 -1.091 1.00 0.00 C ATOM 52 O ILE A 3 7.800 0.839 -0.138 1.00 0.00 O ATOM 53 CB ILE A 3 8.298 0.546 -3.286 1.00 0.00 C ATOM 54 CG1 ILE A 3 6.887 0.673 -3.869 1.00 0.00 C ATOM 55 CG2 ILE A 3 8.493 -0.831 -2.665 1.00 0.00 C ATOM 56 CD1 ILE A 3 6.670 1.941 -4.668 1.00 0.00 C ATOM 0 H ILE A 3 10.362 0.706 -1.727 1.00 0.00 H new ATOM 0 HA ILE A 3 8.437 2.628 -2.763 1.00 0.00 H new ATOM 0 HB ILE A 3 9.018 0.657 -4.096 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.689 -0.187 -4.509 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.163 0.639 -3.055 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.291 -1.599 -3.412 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.520 -0.929 -2.312 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.808 -0.952 -1.826 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.649 1.961 -5.049 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.835 2.807 -4.028 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.370 1.969 -5.503 1.00 0.00 H new ATOM 68 N CYS A 4 6.523 2.368 -1.170 1.00 0.00 N ATOM 69 CA CYS A 4 5.511 2.392 -0.125 1.00 0.00 C ATOM 70 C CYS A 4 4.197 2.927 -0.685 1.00 0.00 C ATOM 71 O CYS A 4 4.045 4.130 -0.904 1.00 0.00 O ATOM 72 CB CYS A 4 5.984 3.262 1.047 1.00 0.00 C ATOM 73 SG CYS A 4 4.916 3.193 2.523 1.00 0.00 S ATOM 0 H CYS A 4 6.336 2.997 -1.951 1.00 0.00 H new ATOM 0 HA CYS A 4 5.351 1.377 0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.991 2.953 1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.050 4.297 0.711 1.00 0.00 H new ATOM 78 N ARG A 5 3.256 2.026 -0.926 1.00 0.00 N ATOM 79 CA ARG A 5 1.954 2.392 -1.458 1.00 0.00 C ATOM 80 C ARG A 5 0.869 1.606 -0.744 1.00 0.00 C ATOM 81 O ARG A 5 0.967 0.391 -0.615 1.00 0.00 O ATOM 82 CB ARG A 5 1.889 2.131 -2.966 1.00 0.00 C ATOM 83 CG ARG A 5 2.715 3.103 -3.795 1.00 0.00 C ATOM 84 CD ARG A 5 2.167 4.521 -3.701 1.00 0.00 C ATOM 85 NE ARG A 5 2.923 5.469 -4.527 1.00 0.00 N ATOM 86 CZ ARG A 5 4.124 5.965 -4.208 1.00 0.00 C ATOM 87 NH1 ARG A 5 4.681 5.684 -3.032 1.00 0.00 N ATOM 88 NH2 ARG A 5 4.753 6.770 -5.056 1.00 0.00 N ATOM 0 H ARG A 5 3.373 1.027 -0.759 1.00 0.00 H new ATOM 0 HA ARG A 5 1.797 3.457 -1.290 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.233 1.116 -3.164 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.850 2.184 -3.290 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.749 3.088 -3.452 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.720 2.782 -4.837 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.122 4.525 -4.012 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.192 4.849 -2.662 1.00 0.00 H new ATOM 0 HE ARG A 5 2.504 5.771 -5.406 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.192 5.086 -2.366 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.597 6.066 -2.797 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.321 7.009 -5.948 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.669 7.149 -4.815 1.00 0.00 H new ATOM 102 N CYS A 6 -0.158 2.288 -0.278 1.00 0.00 N ATOM 103 CA CYS A 6 -1.243 1.623 0.421 1.00 0.00 C ATOM 104 C CYS A 6 -2.583 2.099 -0.107 1.00 0.00 C ATOM 105 O CYS A 6 -2.823 3.300 -0.231 1.00 0.00 O ATOM 106 CB CYS A 6 -1.149 1.885 1.924 1.00 0.00 C ATOM 107 SG CYS A 6 0.436 1.377 2.669 1.00 0.00 S ATOM 0 H CYS A 6 -0.266 3.298 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.158 0.550 0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.300 2.949 2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.960 1.357 2.426 1.00 0.00 H new ATOM 112 N ILE A 7 -3.455 1.153 -0.411 1.00 0.00 N ATOM 113 CA ILE A 7 -4.780 1.471 -0.914 1.00 0.00 C ATOM 114 C ILE A 7 -5.819 0.954 0.061 1.00 0.00 C ATOM 115 O ILE A 7 -5.803 -0.220 0.431 1.00 0.00 O ATOM 116 CB ILE A 7 -5.044 0.845 -2.297 1.00 0.00 C ATOM 117 CG1 ILE A 7 -3.845 1.060 -3.227 1.00 0.00 C ATOM 118 CG2 ILE A 7 -6.308 1.435 -2.910 1.00 0.00 C ATOM 119 CD1 ILE A 7 -3.979 0.366 -4.566 1.00 0.00 C ATOM 0 H ILE A 7 -3.268 0.155 -0.318 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.842 2.554 -1.017 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.187 -0.228 -2.169 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.713 2.129 -3.394 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.943 0.701 -2.731 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.483 0.984 -3.887 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.158 1.231 -2.259 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.189 2.512 -3.024 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.093 0.564 -5.169 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.079 -0.708 -4.411 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.861 0.742 -5.084 1.00 0.00 H new ATOM 131 N CYS A 8 -6.708 1.830 0.478 1.00 0.00 N ATOM 132 CA CYS A 8 -7.753 1.477 1.427 1.00 0.00 C ATOM 133 C CYS A 8 -8.996 2.324 1.190 1.00 0.00 C ATOM 134 O CYS A 8 -8.898 3.491 0.810 1.00 0.00 O ATOM 135 CB CYS A 8 -7.257 1.664 2.868 1.00 0.00 C ATOM 136 SG CYS A 8 -5.820 0.625 3.309 1.00 0.00 S ATOM 0 H CYS A 8 -6.731 2.803 0.173 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.009 0.428 1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.993 2.711 3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.075 1.442 3.553 1.00 0.00 H new ATOM 141 N GLY A 9 -10.158 1.728 1.408 1.00 0.00 N ATOM 142 CA GLY A 9 -11.404 2.432 1.211 1.00 0.00 C ATOM 143 C GLY A 9 -12.507 1.904 2.106 1.00 0.00 C ATOM 144 O GLY A 9 -12.269 1.578 3.266 1.00 0.00 O ATOM 0 H GLY A 9 -10.259 0.762 1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.255 3.494 1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.710 2.342 0.169 1.00 0.00 H new ATOM 148 N ARG A 10 -13.717 1.821 1.569 1.00 0.00 N ATOM 149 CA ARG A 10 -14.867 1.343 2.319 1.00 0.00 C ATOM 150 C ARG A 10 -14.963 -0.182 2.314 1.00 0.00 C ATOM 151 O ARG A 10 -16.014 -0.741 2.008 1.00 0.00 O ATOM 152 CB ARG A 10 -16.167 1.950 1.771 1.00 0.00 C ATOM 153 CG ARG A 10 -16.408 3.398 2.183 1.00 0.00 C ATOM 154 CD ARG A 10 -15.432 4.356 1.513 1.00 0.00 C ATOM 155 NE ARG A 10 -15.658 5.751 1.904 1.00 0.00 N ATOM 156 CZ ARG A 10 -16.718 6.479 1.535 1.00 0.00 C ATOM 157 NH1 ARG A 10 -17.647 5.963 0.734 1.00 0.00 N ATOM 158 NH2 ARG A 10 -16.842 7.731 1.964 1.00 0.00 N ATOM 0 H ARG A 10 -13.927 2.082 0.606 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.728 1.666 3.351 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.150 1.893 0.683 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.008 1.344 2.109 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.428 3.682 1.926 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.316 3.486 3.266 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -14.412 4.070 1.771 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.524 4.266 0.431 1.00 0.00 H new ATOM 0 HE ARG A 10 -14.959 6.197 2.498 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.554 5.005 0.396 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -18.452 6.525 0.458 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -16.130 8.134 2.573 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -17.649 8.288 1.684 1.00 0.00 H new ATOM 172 N GLY A 11 -13.873 -0.848 2.660 1.00 0.00 N ATOM 173 CA GLY A 11 -13.878 -2.299 2.697 1.00 0.00 C ATOM 174 C GLY A 11 -12.520 -2.894 2.395 1.00 0.00 C ATOM 175 O GLY A 11 -12.013 -3.726 3.143 1.00 0.00 O ATOM 0 H GLY A 11 -12.986 -0.414 2.916 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.206 -2.632 3.682 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.604 -2.675 1.976 1.00 0.00 H new ATOM 179 N ILE A 12 -11.930 -2.462 1.294 1.00 0.00 N ATOM 180 CA ILE A 12 -10.625 -2.951 0.886 1.00 0.00 C ATOM 181 C ILE A 12 -9.529 -2.100 1.515 1.00 0.00 C ATOM 182 O ILE A 12 -9.667 -0.884 1.617 1.00 0.00 O ATOM 183 CB ILE A 12 -10.475 -2.935 -0.655 1.00 0.00 C ATOM 184 CG1 ILE A 12 -11.613 -3.725 -1.312 1.00 0.00 C ATOM 185 CG2 ILE A 12 -9.124 -3.498 -1.078 1.00 0.00 C ATOM 186 CD1 ILE A 12 -11.669 -5.183 -0.898 1.00 0.00 C ATOM 0 H ILE A 12 -12.336 -1.770 0.664 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.531 -3.981 1.229 1.00 0.00 H new ATOM 0 HB ILE A 12 -10.530 -1.899 -0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -12.562 -3.250 -1.063 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -11.503 -3.669 -2.395 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -9.045 -3.475 -2.165 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.326 -2.895 -0.643 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.033 -4.527 -0.729 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -12.500 -5.674 -1.405 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.736 -5.675 -1.172 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -11.812 -5.250 0.181 1.00 0.00 H new ATOM 198 N CYS A 13 -8.452 -2.745 1.937 1.00 0.00 N ATOM 199 CA CYS A 13 -7.334 -2.052 2.558 1.00 0.00 C ATOM 200 C CYS A 13 -6.093 -2.935 2.511 1.00 0.00 C ATOM 201 O CYS A 13 -6.102 -4.066 3.010 1.00 0.00 O ATOM 202 CB CYS A 13 -7.678 -1.689 4.008 1.00 0.00 C ATOM 203 SG CYS A 13 -6.497 -0.555 4.815 1.00 0.00 S ATOM 0 H CYS A 13 -8.329 -3.755 1.860 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.133 -1.131 2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.668 -1.234 4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.736 -2.607 4.593 1.00 0.00 H new ATOM 208 N ARG A 14 -5.036 -2.434 1.886 1.00 0.00 N ATOM 209 CA ARG A 14 -3.800 -3.188 1.761 1.00 0.00 C ATOM 210 C ARG A 14 -2.598 -2.255 1.648 1.00 0.00 C ATOM 211 O ARG A 14 -2.562 -1.374 0.789 1.00 0.00 O ATOM 212 CB ARG A 14 -3.875 -4.114 0.543 1.00 0.00 C ATOM 213 CG ARG A 14 -2.760 -5.150 0.476 1.00 0.00 C ATOM 214 CD ARG A 14 -2.668 -5.970 1.758 1.00 0.00 C ATOM 215 NE ARG A 14 -3.987 -6.325 2.290 1.00 0.00 N ATOM 216 CZ ARG A 14 -4.181 -7.144 3.324 1.00 0.00 C ATOM 217 NH1 ARG A 14 -3.149 -7.761 3.894 1.00 0.00 N ATOM 218 NH2 ARG A 14 -5.411 -7.350 3.785 1.00 0.00 N ATOM 0 H ARG A 14 -5.012 -1.508 1.458 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.672 -3.791 2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.835 -4.630 0.552 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.847 -3.508 -0.362 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.934 -5.816 -0.369 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.809 -4.649 0.297 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.101 -6.880 1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.116 -5.404 2.509 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.808 -5.920 1.841 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.205 -7.608 3.540 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.302 -8.387 4.685 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.205 -6.882 3.348 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.561 -7.976 4.576 1.00 0.00 H new ATOM 232 N CYS A 15 -1.620 -2.464 2.515 1.00 0.00 N ATOM 233 CA CYS A 15 -0.415 -1.670 2.527 1.00 0.00 C ATOM 234 C CYS A 15 0.722 -2.429 1.846 1.00 0.00 C ATOM 235 O CYS A 15 0.929 -3.613 2.117 1.00 0.00 O ATOM 236 CB CYS A 15 -0.036 -1.336 3.968 1.00 0.00 C ATOM 237 SG CYS A 15 -0.111 0.438 4.384 1.00 0.00 S ATOM 0 H CYS A 15 -1.645 -3.192 3.229 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.591 -0.744 1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.699 -1.881 4.639 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.975 -1.697 4.156 1.00 0.00 H new ATOM 242 N ILE A 16 1.446 -1.752 0.966 1.00 0.00 N ATOM 243 CA ILE A 16 2.554 -2.352 0.248 1.00 0.00 C ATOM 244 C ILE A 16 3.772 -1.443 0.354 1.00 0.00 C ATOM 245 O ILE A 16 4.017 -0.596 -0.509 1.00 0.00 O ATOM 246 CB ILE A 16 2.214 -2.593 -1.243 1.00 0.00 C ATOM 247 CG1 ILE A 16 0.912 -3.391 -1.375 1.00 0.00 C ATOM 248 CG2 ILE A 16 3.357 -3.326 -1.936 1.00 0.00 C ATOM 249 CD1 ILE A 16 0.438 -3.555 -2.804 1.00 0.00 C ATOM 0 H ILE A 16 1.280 -0.773 0.732 1.00 0.00 H new ATOM 0 HA ILE A 16 2.763 -3.322 0.700 1.00 0.00 H new ATOM 0 HB ILE A 16 2.077 -1.626 -1.726 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.055 -4.377 -0.934 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.132 -2.894 -0.798 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.103 -3.488 -2.984 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.265 -2.727 -1.871 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.521 -4.287 -1.449 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.488 -4.130 -2.816 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.262 -2.573 -3.244 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.199 -4.080 -3.382 1.00 0.00 H new ATOM 261 N CYS A 17 4.511 -1.596 1.440 1.00 0.00 N ATOM 262 CA CYS A 17 5.671 -0.782 1.688 1.00 0.00 C ATOM 263 C CYS A 17 6.877 -1.630 2.067 1.00 0.00 C ATOM 264 O CYS A 17 6.773 -2.563 2.863 1.00 0.00 O ATOM 265 CB CYS A 17 5.352 0.199 2.807 1.00 0.00 C ATOM 266 SG CYS A 17 4.020 1.376 2.400 1.00 0.00 S ATOM 0 H CYS A 17 4.319 -2.286 2.166 1.00 0.00 H new ATOM 0 HA CYS A 17 5.923 -0.244 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.069 -0.361 3.698 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.254 0.758 3.055 1.00 0.00 H new ATOM 271 N GLY A 18 8.015 -1.291 1.483 1.00 0.00 N ATOM 272 CA GLY A 18 9.243 -2.000 1.743 1.00 0.00 C ATOM 273 C GLY A 18 10.418 -1.320 1.074 1.00 0.00 C ATOM 274 O GLY A 18 10.377 -1.039 -0.124 1.00 0.00 O ATOM 0 H GLY A 18 8.107 -0.521 0.821 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.414 -2.054 2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.158 -3.025 1.382 1.00 0.00 H new TER 278 GLY A 18