USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, 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 H2 : A 1 ARG N : A 18 GLY C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ -126:sc= -0.0168 (180deg=-0.444) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.769 -1.912 -0.144 1.00 0.00 N ATOM 2 CA ARG A 1 10.324 -2.358 -1.419 1.00 0.00 C ATOM 3 C ARG A 1 11.056 -1.214 -2.116 1.00 0.00 C ATOM 4 O ARG A 1 12.097 -1.418 -2.745 1.00 0.00 O ATOM 5 CB ARG A 1 9.214 -2.908 -2.320 1.00 0.00 C ATOM 6 CG ARG A 1 9.725 -3.532 -3.612 1.00 0.00 C ATOM 7 CD ARG A 1 10.683 -4.683 -3.338 1.00 0.00 C ATOM 8 NE ARG A 1 10.040 -5.779 -2.609 1.00 0.00 N ATOM 9 CZ ARG A 1 10.681 -6.871 -2.188 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.986 -7.004 -2.405 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.017 -7.828 -1.546 1.00 0.00 N ATOM 0 H1 ARG A 1 10.097 -2.541 0.616 1.00 0.00 H new ATOM 0 H3 ARG A 1 8.730 -1.937 -0.190 1.00 0.00 H new ATOM 0 HA ARG A 1 11.041 -3.155 -1.222 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.646 -3.655 -1.766 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.524 -2.101 -2.565 1.00 0.00 H new ATOM 0 HG2 ARG A 1 8.882 -3.892 -4.201 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.229 -2.772 -4.209 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.076 -5.059 -4.283 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.533 -4.316 -2.763 1.00 0.00 H new ATOM 0 HE ARG A 1 9.042 -5.703 -2.411 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.499 -6.271 -2.894 1.00 0.00 H new ATOM 0 HH12 ARG A 1 12.474 -7.839 -2.082 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.016 -7.728 -1.375 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.508 -8.662 -1.225 1.00 0.00 H new ATOM 25 N ARG A 2 10.506 -0.012 -1.981 1.00 0.00 N ATOM 26 CA ARG A 2 11.090 1.185 -2.572 1.00 0.00 C ATOM 27 C ARG A 2 10.272 2.404 -2.177 1.00 0.00 C ATOM 28 O ARG A 2 10.817 3.436 -1.796 1.00 0.00 O ATOM 29 CB ARG A 2 11.148 1.071 -4.101 1.00 0.00 C ATOM 30 CG ARG A 2 11.914 2.203 -4.769 1.00 0.00 C ATOM 31 CD ARG A 2 13.343 2.292 -4.247 1.00 0.00 C ATOM 32 NE ARG A 2 14.100 1.056 -4.476 1.00 0.00 N ATOM 33 CZ ARG A 2 14.537 0.648 -5.671 1.00 0.00 C ATOM 34 NH1 ARG A 2 14.334 1.395 -6.754 1.00 0.00 N ATOM 35 NH2 ARG A 2 15.189 -0.505 -5.779 1.00 0.00 N ATOM 0 H ARG A 2 9.646 0.159 -1.460 1.00 0.00 H new ATOM 0 HA ARG A 2 12.108 1.291 -2.198 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.613 0.122 -4.369 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.132 1.050 -4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.928 2.048 -5.848 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.400 3.147 -4.590 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.854 3.123 -4.734 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.324 2.511 -3.179 1.00 0.00 H new ATOM 0 HE ARG A 2 14.307 0.468 -3.668 1.00 0.00 H new ATOM 0 HH11 ARG A 2 13.842 2.285 -6.675 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.670 1.077 -7.663 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.355 -1.077 -4.951 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.523 -0.818 -6.690 1.00 0.00 H new ATOM 49 N ILE A 3 8.957 2.267 -2.272 1.00 0.00 N ATOM 50 CA ILE A 3 8.031 3.340 -1.933 1.00 0.00 C ATOM 51 C ILE A 3 6.783 2.743 -1.297 1.00 0.00 C ATOM 52 O ILE A 3 6.320 1.679 -1.720 1.00 0.00 O ATOM 53 CB ILE A 3 7.616 4.161 -3.184 1.00 0.00 C ATOM 54 CG1 ILE A 3 8.843 4.748 -3.890 1.00 0.00 C ATOM 55 CG2 ILE A 3 6.650 5.276 -2.800 1.00 0.00 C ATOM 56 CD1 ILE A 3 8.519 5.471 -5.181 1.00 0.00 C ATOM 0 H ILE A 3 8.502 1.410 -2.586 1.00 0.00 H new ATOM 0 HA ILE A 3 8.536 4.011 -1.238 1.00 0.00 H new ATOM 0 HB ILE A 3 7.114 3.483 -3.874 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.343 5.440 -3.213 1.00 0.00 H new ATOM 0 HG13 ILE A 3 9.548 3.944 -4.102 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.372 5.839 -3.691 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.756 4.844 -2.350 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.130 5.943 -2.084 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.438 5.858 -5.622 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.047 4.778 -5.877 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.839 6.298 -4.974 1.00 0.00 H new ATOM 68 N CYS A 4 6.250 3.414 -0.284 1.00 0.00 N ATOM 69 CA CYS A 4 5.053 2.940 0.399 1.00 0.00 C ATOM 70 C CYS A 4 3.865 2.944 -0.563 1.00 0.00 C ATOM 71 O CYS A 4 3.698 3.880 -1.341 1.00 0.00 O ATOM 72 CB CYS A 4 4.731 3.831 1.604 1.00 0.00 C ATOM 73 SG CYS A 4 6.012 3.861 2.901 1.00 0.00 S ATOM 0 H CYS A 4 6.627 4.288 0.083 1.00 0.00 H new ATOM 0 HA CYS A 4 5.238 1.924 0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.568 4.849 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.794 3.493 2.047 1.00 0.00 H new ATOM 78 N ARG A 5 3.041 1.905 -0.515 1.00 0.00 N ATOM 79 CA ARG A 5 1.880 1.822 -1.392 1.00 0.00 C ATOM 80 C ARG A 5 0.656 1.349 -0.621 1.00 0.00 C ATOM 81 O ARG A 5 -0.101 0.490 -1.080 1.00 0.00 O ATOM 82 CB ARG A 5 2.166 0.902 -2.585 1.00 0.00 C ATOM 83 CG ARG A 5 2.759 -0.446 -2.204 1.00 0.00 C ATOM 84 CD ARG A 5 3.036 -1.293 -3.435 1.00 0.00 C ATOM 85 NE ARG A 5 3.875 -0.590 -4.408 1.00 0.00 N ATOM 86 CZ ARG A 5 4.246 -1.103 -5.582 1.00 0.00 C ATOM 87 NH1 ARG A 5 3.873 -2.333 -5.921 1.00 0.00 N ATOM 88 NH2 ARG A 5 4.992 -0.383 -6.415 1.00 0.00 N ATOM 0 H ARG A 5 3.154 1.113 0.118 1.00 0.00 H new ATOM 0 HA ARG A 5 1.671 2.820 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.238 0.737 -3.133 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.851 1.409 -3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.684 -0.295 -1.648 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.072 -0.974 -1.543 1.00 0.00 H new ATOM 0 HD2 ARG A 5 3.527 -2.219 -3.135 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.092 -1.570 -3.904 1.00 0.00 H new ATOM 0 HE ARG A 5 4.195 0.350 -4.173 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.302 -2.887 -5.283 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.158 -2.723 -6.819 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.280 0.561 -6.156 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.276 -0.774 -7.313 1.00 0.00 H new ATOM 102 N CYS A 6 0.468 1.925 0.554 1.00 0.00 N ATOM 103 CA CYS A 6 -0.660 1.587 1.406 1.00 0.00 C ATOM 104 C CYS A 6 -1.931 2.245 0.887 1.00 0.00 C ATOM 105 O CYS A 6 -1.945 3.436 0.588 1.00 0.00 O ATOM 106 CB CYS A 6 -0.371 2.025 2.838 1.00 0.00 C ATOM 107 SG CYS A 6 1.186 1.338 3.490 1.00 0.00 S ATOM 0 H CYS A 6 1.088 2.635 0.943 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.808 0.507 1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.327 3.113 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.196 1.716 3.480 1.00 0.00 H new ATOM 112 N ILE A 7 -2.991 1.458 0.774 1.00 0.00 N ATOM 113 CA ILE A 7 -4.272 1.951 0.280 1.00 0.00 C ATOM 114 C ILE A 7 -5.405 1.343 1.096 1.00 0.00 C ATOM 115 O ILE A 7 -5.324 0.183 1.511 1.00 0.00 O ATOM 116 CB ILE A 7 -4.481 1.608 -1.219 1.00 0.00 C ATOM 117 CG1 ILE A 7 -3.337 2.173 -2.068 1.00 0.00 C ATOM 118 CG2 ILE A 7 -5.820 2.143 -1.716 1.00 0.00 C ATOM 119 CD1 ILE A 7 -3.435 1.827 -3.540 1.00 0.00 C ATOM 0 H ILE A 7 -2.990 0.468 1.019 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.271 3.036 0.384 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.485 0.523 -1.318 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.319 3.258 -1.960 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.390 1.799 -1.679 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.944 1.891 -2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.628 1.695 -1.138 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.846 3.226 -1.597 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.590 2.263 -4.073 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.421 0.744 -3.661 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.365 2.225 -3.946 1.00 0.00 H new ATOM 131 N CYS A 8 -6.445 2.127 1.323 1.00 0.00 N ATOM 132 CA CYS A 8 -7.600 1.685 2.090 1.00 0.00 C ATOM 133 C CYS A 8 -8.846 2.408 1.592 1.00 0.00 C ATOM 134 O CYS A 8 -8.781 3.585 1.233 1.00 0.00 O ATOM 135 CB CYS A 8 -7.381 1.962 3.581 1.00 0.00 C ATOM 136 SG CYS A 8 -8.714 1.373 4.681 1.00 0.00 S ATOM 0 H CYS A 8 -6.514 3.086 0.982 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.733 0.611 1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.445 1.495 3.888 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.263 3.036 3.722 1.00 0.00 H new ATOM 141 N GLY A 9 -9.967 1.706 1.560 1.00 0.00 N ATOM 142 CA GLY A 9 -11.199 2.302 1.098 1.00 0.00 C ATOM 143 C GLY A 9 -12.416 1.493 1.491 1.00 0.00 C ATOM 144 O GLY A 9 -12.402 0.782 2.494 1.00 0.00 O ATOM 0 H GLY A 9 -10.044 0.730 1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.288 3.308 1.507 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.167 2.401 0.013 1.00 0.00 H new ATOM 148 N ARG A 10 -13.473 1.605 0.701 1.00 0.00 N ATOM 149 CA ARG A 10 -14.714 0.901 0.962 1.00 0.00 C ATOM 150 C ARG A 10 -14.663 -0.541 0.452 1.00 0.00 C ATOM 151 O ARG A 10 -15.546 -0.978 -0.293 1.00 0.00 O ATOM 152 CB ARG A 10 -15.888 1.642 0.316 1.00 0.00 C ATOM 153 CG ARG A 10 -17.248 1.208 0.842 1.00 0.00 C ATOM 154 CD ARG A 10 -18.345 1.478 -0.173 1.00 0.00 C ATOM 155 NE ARG A 10 -18.183 0.655 -1.374 1.00 0.00 N ATOM 156 CZ ARG A 10 -18.978 0.726 -2.443 1.00 0.00 C ATOM 157 NH1 ARG A 10 -19.984 1.597 -2.470 1.00 0.00 N ATOM 158 NH2 ARG A 10 -18.765 -0.073 -3.483 1.00 0.00 N ATOM 0 H ARG A 10 -13.492 2.186 -0.137 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.855 0.870 2.042 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.768 2.712 0.484 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -15.858 1.483 -0.762 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.225 0.145 1.082 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.468 1.739 1.768 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -19.317 1.277 0.278 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -18.334 2.532 -0.450 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.414 -0.015 -1.394 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -20.148 2.212 -1.673 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -20.591 1.650 -3.288 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.994 -0.740 -3.464 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.373 -0.019 -4.300 1.00 0.00 H new ATOM 172 N GLY A 11 -13.638 -1.277 0.850 1.00 0.00 N ATOM 173 CA GLY A 11 -13.520 -2.658 0.422 1.00 0.00 C ATOM 174 C GLY A 11 -12.131 -3.225 0.617 1.00 0.00 C ATOM 175 O GLY A 11 -11.958 -4.250 1.273 1.00 0.00 O ATOM 0 H GLY A 11 -12.888 -0.947 1.458 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.235 -3.266 0.976 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -13.790 -2.730 -0.632 1.00 0.00 H new ATOM 179 N ILE A 12 -11.138 -2.565 0.048 1.00 0.00 N ATOM 180 CA ILE A 12 -9.766 -3.018 0.160 1.00 0.00 C ATOM 181 C ILE A 12 -8.933 -2.066 1.015 1.00 0.00 C ATOM 182 O ILE A 12 -9.003 -0.848 0.872 1.00 0.00 O ATOM 183 CB ILE A 12 -9.113 -3.192 -1.233 1.00 0.00 C ATOM 184 CG1 ILE A 12 -7.670 -3.692 -1.108 1.00 0.00 C ATOM 185 CG2 ILE A 12 -9.162 -1.894 -2.029 1.00 0.00 C ATOM 186 CD1 ILE A 12 -7.558 -5.088 -0.530 1.00 0.00 C ATOM 0 H ILE A 12 -11.258 -1.711 -0.497 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.790 -3.990 0.652 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.688 -3.944 -1.774 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -7.203 -3.677 -2.093 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.109 -3.001 -0.479 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.696 -2.046 -3.003 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -10.200 -1.591 -2.167 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.625 -1.115 -1.488 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.508 -5.374 -0.471 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.995 -5.104 0.469 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.091 -5.791 -1.171 1.00 0.00 H new ATOM 198 N CYS A 13 -8.140 -2.660 1.896 1.00 0.00 N ATOM 199 CA CYS A 13 -7.267 -1.917 2.790 1.00 0.00 C ATOM 200 C CYS A 13 -6.050 -2.751 3.160 1.00 0.00 C ATOM 201 O CYS A 13 -6.154 -3.743 3.876 1.00 0.00 O ATOM 202 CB CYS A 13 -8.014 -1.516 4.069 1.00 0.00 C ATOM 203 SG CYS A 13 -9.377 -0.336 3.808 1.00 0.00 S ATOM 0 H CYS A 13 -8.085 -3.672 2.010 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.943 -1.016 2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.413 -2.415 4.539 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.302 -1.080 4.769 1.00 0.00 H new ATOM 208 N ARG A 14 -4.894 -2.335 2.660 1.00 0.00 N ATOM 209 CA ARG A 14 -3.646 -3.026 2.932 1.00 0.00 C ATOM 210 C ARG A 14 -2.476 -2.047 2.857 1.00 0.00 C ATOM 211 O ARG A 14 -2.400 -1.221 1.939 1.00 0.00 O ATOM 212 CB ARG A 14 -3.440 -4.205 1.964 1.00 0.00 C ATOM 213 CG ARG A 14 -3.056 -3.824 0.536 1.00 0.00 C ATOM 214 CD ARG A 14 -4.180 -3.102 -0.195 1.00 0.00 C ATOM 215 NE ARG A 14 -3.799 -2.709 -1.555 1.00 0.00 N ATOM 216 CZ ARG A 14 -2.851 -1.811 -1.845 1.00 0.00 C ATOM 217 NH1 ARG A 14 -2.179 -1.204 -0.872 1.00 0.00 N ATOM 218 NH2 ARG A 14 -2.578 -1.520 -3.112 1.00 0.00 N ATOM 0 H ARG A 14 -4.797 -1.516 2.060 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.693 -3.435 3.941 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.664 -4.854 2.369 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.359 -4.790 1.931 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -2.172 -3.186 0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.786 -4.724 -0.017 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.056 -3.749 -0.238 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.467 -2.215 0.370 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.290 -3.150 -2.333 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.385 -1.422 0.103 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.457 -0.520 -1.100 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.091 -1.981 -3.863 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.855 -0.835 -3.334 1.00 0.00 H new ATOM 232 N CYS A 15 -1.577 -2.136 3.821 1.00 0.00 N ATOM 233 CA CYS A 15 -0.419 -1.270 3.872 1.00 0.00 C ATOM 234 C CYS A 15 0.824 -2.055 3.470 1.00 0.00 C ATOM 235 O CYS A 15 1.113 -3.097 4.051 1.00 0.00 O ATOM 236 CB CYS A 15 -0.263 -0.691 5.284 1.00 0.00 C ATOM 237 SG CYS A 15 0.749 0.827 5.406 1.00 0.00 S ATOM 0 H CYS A 15 -1.631 -2.808 4.586 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.550 -0.443 3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.255 -0.478 5.682 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.180 -1.454 5.924 1.00 0.00 H new ATOM 242 N ILE A 16 1.553 -1.553 2.478 1.00 0.00 N ATOM 243 CA ILE A 16 2.759 -2.203 2.002 1.00 0.00 C ATOM 244 C ILE A 16 3.820 -1.148 1.738 1.00 0.00 C ATOM 245 O ILE A 16 3.548 -0.150 1.075 1.00 0.00 O ATOM 246 CB ILE A 16 2.506 -3.007 0.698 1.00 0.00 C ATOM 247 CG1 ILE A 16 1.514 -4.155 0.937 1.00 0.00 C ATOM 248 CG2 ILE A 16 3.814 -3.548 0.131 1.00 0.00 C ATOM 249 CD1 ILE A 16 2.036 -5.237 1.862 1.00 0.00 C ATOM 0 H ILE A 16 1.322 -0.689 1.987 1.00 0.00 H new ATOM 0 HA ILE A 16 3.091 -2.902 2.769 1.00 0.00 H new ATOM 0 HB ILE A 16 2.068 -2.324 -0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.594 -3.746 1.355 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.256 -4.604 -0.022 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.611 -4.108 -0.782 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.484 -2.718 -0.093 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.283 -4.206 0.863 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.278 -6.011 1.980 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.939 -5.675 1.436 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.267 -4.804 2.835 1.00 0.00 H new ATOM 261 N CYS A 17 5.016 -1.358 2.256 1.00 0.00 N ATOM 262 CA CYS A 17 6.096 -0.409 2.066 1.00 0.00 C ATOM 263 C CYS A 17 7.430 -1.061 2.377 1.00 0.00 C ATOM 264 O CYS A 17 7.486 -2.055 3.098 1.00 0.00 O ATOM 265 CB CYS A 17 5.907 0.823 2.956 1.00 0.00 C ATOM 266 SG CYS A 17 7.083 2.168 2.590 1.00 0.00 S ATOM 0 H CYS A 17 5.264 -2.177 2.811 1.00 0.00 H new ATOM 0 HA CYS A 17 6.083 -0.091 1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.890 1.197 2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.017 0.528 4.000 1.00 0.00 H new ATOM 271 N GLY A 18 8.498 -0.496 1.835 1.00 0.00 N ATOM 272 CA GLY A 18 9.822 -1.038 2.088 1.00 0.00 C ATOM 273 C GLY A 18 10.538 -1.458 0.829 1.00 0.00 C ATOM 274 O GLY A 18 11.760 -1.378 0.742 1.00 0.00 O ATOM 0 H GLY A 18 8.475 0.323 1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.421 -0.290 2.608 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.736 -1.897 2.754 1.00 0.00 H new TER 278 GLY A 18