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= -0.109 (180deg=-0.109) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.742 -0.496 1.640 1.00 0.00 N ATOM 2 CA ARG A 1 11.892 -0.327 0.752 1.00 0.00 C ATOM 3 C ARG A 1 11.857 1.072 0.158 1.00 0.00 C ATOM 4 O ARG A 1 11.337 1.994 0.776 1.00 0.00 O ATOM 5 CB ARG A 1 11.890 -1.384 -0.367 1.00 0.00 C ATOM 6 CG ARG A 1 10.569 -1.488 -1.120 1.00 0.00 C ATOM 7 CD ARG A 1 10.588 -2.622 -2.133 1.00 0.00 C ATOM 8 NE ARG A 1 9.285 -2.812 -2.777 1.00 0.00 N ATOM 9 CZ ARG A 1 8.200 -3.289 -2.155 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.265 -3.670 -0.881 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.052 -3.400 -2.819 1.00 0.00 N ATOM 0 H2 ARG A 1 10.758 -1.451 2.051 1.00 0.00 H new ATOM 0 HA ARG A 1 12.807 -0.460 1.329 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.683 -1.148 -1.077 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.127 -2.356 0.065 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.757 -1.647 -0.410 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.366 -0.547 -1.631 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.340 -2.414 -2.894 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.884 -3.546 -1.636 1.00 0.00 H new ATOM 0 HE ARG A 1 9.200 -2.565 -3.763 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.146 -3.599 -0.372 1.00 0.00 H new ATOM 0 HH12 ARG A 1 7.434 -4.032 -0.414 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.001 -3.122 -3.799 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.223 -3.763 -2.348 1.00 0.00 H new ATOM 25 N ARG A 2 12.370 1.225 -1.055 1.00 0.00 N ATOM 26 CA ARG A 2 12.345 2.515 -1.729 1.00 0.00 C ATOM 27 C ARG A 2 11.044 2.652 -2.509 1.00 0.00 C ATOM 28 O ARG A 2 10.929 3.469 -3.416 1.00 0.00 O ATOM 29 CB ARG A 2 13.551 2.664 -2.658 1.00 0.00 C ATOM 30 CG ARG A 2 14.861 2.877 -1.917 1.00 0.00 C ATOM 31 CD ARG A 2 14.886 4.224 -1.207 1.00 0.00 C ATOM 32 NE ARG A 2 16.092 4.400 -0.393 1.00 0.00 N ATOM 33 CZ ARG A 2 16.301 3.802 0.783 1.00 0.00 C ATOM 34 NH1 ARG A 2 15.345 3.061 1.339 1.00 0.00 N ATOM 35 NH2 ARG A 2 17.458 3.970 1.417 1.00 0.00 N ATOM 0 H ARG A 2 12.807 0.475 -1.591 1.00 0.00 H new ATOM 0 HA ARG A 2 12.400 3.308 -0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.634 1.772 -3.279 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.381 3.505 -3.330 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.003 2.078 -1.189 1.00 0.00 H new ATOM 0 HG3 ARG A 2 15.692 2.819 -2.620 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.829 5.023 -1.946 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.005 4.314 -0.572 1.00 0.00 H new ATOM 0 HE ARG A 2 16.820 5.020 -0.748 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.448 2.948 0.867 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.510 2.606 2.237 1.00 0.00 H new ATOM 0 HH21 ARG A 2 18.185 4.555 1.005 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.618 3.514 2.315 1.00 0.00 H new ATOM 49 N ILE A 3 10.066 1.840 -2.119 1.00 0.00 N ATOM 50 CA ILE A 3 8.752 1.835 -2.736 1.00 0.00 C ATOM 51 C ILE A 3 7.723 1.475 -1.677 1.00 0.00 C ATOM 52 O ILE A 3 7.851 0.453 -0.998 1.00 0.00 O ATOM 53 CB ILE A 3 8.639 0.808 -3.892 1.00 0.00 C ATOM 54 CG1 ILE A 3 9.706 1.057 -4.965 1.00 0.00 C ATOM 55 CG2 ILE A 3 7.248 0.859 -4.511 1.00 0.00 C ATOM 56 CD1 ILE A 3 9.712 0.022 -6.072 1.00 0.00 C ATOM 0 H ILE A 3 10.168 1.165 -1.361 1.00 0.00 H new ATOM 0 HA ILE A 3 8.580 2.827 -3.153 1.00 0.00 H new ATOM 0 HB ILE A 3 8.806 -0.185 -3.475 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.545 2.042 -5.402 1.00 0.00 H new ATOM 0 HG13 ILE A 3 10.687 1.075 -4.491 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.183 0.133 -5.321 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.503 0.623 -3.751 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.061 1.858 -4.904 1.00 0.00 H new ATOM 0 HD11 ILE A 3 10.493 0.265 -6.793 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.904 -0.964 -5.648 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.744 0.019 -6.573 1.00 0.00 H new ATOM 68 N CYS A 4 6.719 2.313 -1.538 1.00 0.00 N ATOM 69 CA CYS A 4 5.670 2.095 -0.564 1.00 0.00 C ATOM 70 C CYS A 4 4.323 2.479 -1.165 1.00 0.00 C ATOM 71 O CYS A 4 4.140 3.611 -1.618 1.00 0.00 O ATOM 72 CB CYS A 4 5.947 2.923 0.689 1.00 0.00 C ATOM 73 SG CYS A 4 7.337 2.297 1.688 1.00 0.00 S ATOM 0 H CYS A 4 6.606 3.161 -2.094 1.00 0.00 H new ATOM 0 HA CYS A 4 5.645 1.041 -0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.156 3.952 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.048 2.944 1.306 1.00 0.00 H new ATOM 78 N ARG A 5 3.387 1.541 -1.180 1.00 0.00 N ATOM 79 CA ARG A 5 2.060 1.788 -1.737 1.00 0.00 C ATOM 80 C ARG A 5 0.992 1.218 -0.821 1.00 0.00 C ATOM 81 O ARG A 5 1.008 0.029 -0.511 1.00 0.00 O ATOM 82 CB ARG A 5 1.928 1.160 -3.131 1.00 0.00 C ATOM 83 CG ARG A 5 2.760 1.831 -4.220 1.00 0.00 C ATOM 84 CD ARG A 5 2.197 3.191 -4.619 1.00 0.00 C ATOM 85 NE ARG A 5 2.476 4.228 -3.624 1.00 0.00 N ATOM 86 CZ ARG A 5 2.025 5.481 -3.701 1.00 0.00 C ATOM 87 NH1 ARG A 5 1.250 5.855 -4.714 1.00 0.00 N ATOM 88 NH2 ARG A 5 2.353 6.361 -2.758 1.00 0.00 N ATOM 0 H ARG A 5 3.520 0.599 -0.812 1.00 0.00 H new ATOM 0 HA ARG A 5 1.925 2.866 -1.823 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.216 0.110 -3.069 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.879 1.186 -3.427 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.785 1.953 -3.869 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.798 1.184 -5.096 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.621 3.489 -5.578 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.119 3.107 -4.759 1.00 0.00 H new ATOM 0 HE ARG A 5 3.052 3.976 -2.821 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.997 5.182 -5.438 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.908 6.815 -4.767 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.948 6.076 -1.980 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.010 7.320 -2.814 1.00 0.00 H new ATOM 102 N CYS A 6 0.066 2.059 -0.391 1.00 0.00 N ATOM 103 CA CYS A 6 -1.003 1.622 0.494 1.00 0.00 C ATOM 104 C CYS A 6 -2.294 2.357 0.169 1.00 0.00 C ATOM 105 O CYS A 6 -2.297 3.576 0.005 1.00 0.00 O ATOM 106 CB CYS A 6 -0.607 1.860 1.956 1.00 0.00 C ATOM 107 SG CYS A 6 0.976 1.078 2.423 1.00 0.00 S ATOM 0 H CYS A 6 0.032 3.048 -0.640 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.167 0.555 0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.539 2.933 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.396 1.478 2.604 1.00 0.00 H new ATOM 112 N ILE A 7 -3.384 1.604 0.073 1.00 0.00 N ATOM 113 CA ILE A 7 -4.698 2.163 -0.231 1.00 0.00 C ATOM 114 C ILE A 7 -5.765 1.377 0.518 1.00 0.00 C ATOM 115 O ILE A 7 -5.745 0.144 0.523 1.00 0.00 O ATOM 116 CB ILE A 7 -5.032 2.108 -1.743 1.00 0.00 C ATOM 117 CG1 ILE A 7 -3.902 2.712 -2.586 1.00 0.00 C ATOM 118 CG2 ILE A 7 -6.343 2.835 -2.021 1.00 0.00 C ATOM 119 CD1 ILE A 7 -4.133 2.614 -4.080 1.00 0.00 C ATOM 0 H ILE A 7 -3.383 0.592 0.203 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.680 3.208 0.077 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.139 1.061 -2.025 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.780 3.761 -2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.968 2.208 -2.339 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.566 2.789 -3.087 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.148 2.360 -1.461 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.253 3.877 -1.714 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.292 3.062 -4.608 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.225 1.566 -4.366 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.049 3.143 -4.342 1.00 0.00 H new ATOM 131 N CYS A 8 -6.684 2.090 1.140 1.00 0.00 N ATOM 132 CA CYS A 8 -7.763 1.472 1.898 1.00 0.00 C ATOM 133 C CYS A 8 -9.015 2.337 1.838 1.00 0.00 C ATOM 134 O CYS A 8 -8.928 3.563 1.786 1.00 0.00 O ATOM 135 CB CYS A 8 -7.345 1.256 3.359 1.00 0.00 C ATOM 136 SG CYS A 8 -5.950 0.099 3.577 1.00 0.00 S ATOM 0 H CYS A 8 -6.707 3.110 1.137 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.981 0.502 1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.075 2.218 3.794 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.203 0.883 3.919 1.00 0.00 H new ATOM 141 N GLY A 9 -10.174 1.693 1.839 1.00 0.00 N ATOM 142 CA GLY A 9 -11.426 2.413 1.780 1.00 0.00 C ATOM 143 C GLY A 9 -12.530 1.705 2.537 1.00 0.00 C ATOM 144 O GLY A 9 -12.281 1.069 3.559 1.00 0.00 O ATOM 0 H GLY A 9 -10.267 0.678 1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.288 3.412 2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.723 2.536 0.739 1.00 0.00 H new ATOM 148 N ARG A 10 -13.754 1.818 2.041 1.00 0.00 N ATOM 149 CA ARG A 10 -14.903 1.199 2.677 1.00 0.00 C ATOM 150 C ARG A 10 -15.071 -0.259 2.239 1.00 0.00 C ATOM 151 O ARG A 10 -16.147 -0.671 1.811 1.00 0.00 O ATOM 152 CB ARG A 10 -16.168 2.011 2.373 1.00 0.00 C ATOM 153 CG ARG A 10 -17.366 1.643 3.240 1.00 0.00 C ATOM 154 CD ARG A 10 -17.064 1.810 4.723 1.00 0.00 C ATOM 155 NE ARG A 10 -16.695 3.188 5.073 1.00 0.00 N ATOM 156 CZ ARG A 10 -17.536 4.229 5.046 1.00 0.00 C ATOM 157 NH1 ARG A 10 -18.813 4.055 4.719 1.00 0.00 N ATOM 158 NH2 ARG A 10 -17.095 5.445 5.360 1.00 0.00 N ATOM 0 H ARG A 10 -13.975 2.338 1.192 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.736 1.194 3.754 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.948 3.070 2.507 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -16.434 1.870 1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -18.216 2.269 2.970 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.655 0.611 3.042 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.938 1.513 5.303 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.252 1.138 5.003 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.731 3.364 5.356 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -19.158 3.124 4.487 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.448 4.853 4.701 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -16.118 5.582 5.620 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -17.734 6.240 5.340 1.00 0.00 H new ATOM 172 N GLY A 11 -14.005 -1.033 2.355 1.00 0.00 N ATOM 173 CA GLY A 11 -14.062 -2.434 1.978 1.00 0.00 C ATOM 174 C GLY A 11 -12.697 -2.992 1.643 1.00 0.00 C ATOM 175 O GLY A 11 -12.251 -3.970 2.238 1.00 0.00 O ATOM 0 H GLY A 11 -13.099 -0.719 2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.498 -3.010 2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.721 -2.550 1.118 1.00 0.00 H new ATOM 179 N ILE A 12 -12.031 -2.357 0.697 1.00 0.00 N ATOM 180 CA ILE A 12 -10.706 -2.777 0.283 1.00 0.00 C ATOM 181 C ILE A 12 -9.640 -2.089 1.133 1.00 0.00 C ATOM 182 O ILE A 12 -9.791 -0.931 1.516 1.00 0.00 O ATOM 183 CB ILE A 12 -10.463 -2.478 -1.218 1.00 0.00 C ATOM 184 CG1 ILE A 12 -9.056 -2.921 -1.644 1.00 0.00 C ATOM 185 CG2 ILE A 12 -10.677 -0.999 -1.517 1.00 0.00 C ATOM 186 CD1 ILE A 12 -8.772 -2.722 -3.119 1.00 0.00 C ATOM 0 H ILE A 12 -12.389 -1.543 0.198 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.638 -3.855 0.429 1.00 0.00 H new ATOM 0 HB ILE A 12 -11.188 -3.050 -1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.319 -2.366 -1.064 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -8.927 -3.975 -1.398 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.501 -0.813 -2.576 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -11.700 -0.721 -1.265 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.983 -0.404 -0.924 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.760 -3.058 -3.343 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.485 -3.299 -3.708 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.867 -1.665 -3.369 1.00 0.00 H new ATOM 198 N CYS A 13 -8.570 -2.816 1.422 1.00 0.00 N ATOM 199 CA CYS A 13 -7.479 -2.288 2.218 1.00 0.00 C ATOM 200 C CYS A 13 -6.224 -3.121 2.005 1.00 0.00 C ATOM 201 O CYS A 13 -6.216 -4.329 2.236 1.00 0.00 O ATOM 202 CB CYS A 13 -7.860 -2.274 3.703 1.00 0.00 C ATOM 203 SG CYS A 13 -6.700 -1.359 4.777 1.00 0.00 S ATOM 0 H CYS A 13 -8.437 -3.779 1.113 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.279 -1.264 1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.853 -1.835 3.806 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.928 -3.303 4.057 1.00 0.00 H new ATOM 208 N ARG A 14 -5.169 -2.462 1.549 1.00 0.00 N ATOM 209 CA ARG A 14 -3.896 -3.113 1.290 1.00 0.00 C ATOM 210 C ARG A 14 -2.760 -2.114 1.458 1.00 0.00 C ATOM 211 O ARG A 14 -2.848 -0.978 0.991 1.00 0.00 O ATOM 212 CB ARG A 14 -3.877 -3.723 -0.117 1.00 0.00 C ATOM 213 CG ARG A 14 -4.390 -2.789 -1.203 1.00 0.00 C ATOM 214 CD ARG A 14 -4.394 -3.470 -2.564 1.00 0.00 C ATOM 215 NE ARG A 14 -5.076 -2.671 -3.589 1.00 0.00 N ATOM 216 CZ ARG A 14 -4.622 -1.511 -4.073 1.00 0.00 C ATOM 217 NH1 ARG A 14 -3.453 -1.022 -3.669 1.00 0.00 N ATOM 218 NH2 ARG A 14 -5.336 -0.848 -4.978 1.00 0.00 N ATOM 0 H ARG A 14 -5.173 -1.462 1.349 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.762 -3.921 2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.857 -4.020 -0.359 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.481 -4.630 -0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.400 -2.461 -0.956 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.765 -1.897 -1.243 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.367 -3.656 -2.877 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.882 -4.441 -2.480 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.958 -3.026 -3.958 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.895 -1.533 -2.985 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.114 -0.136 -4.044 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.227 -1.225 -5.301 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.993 0.038 -5.350 1.00 0.00 H new ATOM 232 N CYS A 15 -1.703 -2.533 2.135 1.00 0.00 N ATOM 233 CA CYS A 15 -0.566 -1.675 2.374 1.00 0.00 C ATOM 234 C CYS A 15 0.730 -2.445 2.152 1.00 0.00 C ATOM 235 O CYS A 15 0.950 -3.492 2.759 1.00 0.00 O ATOM 236 CB CYS A 15 -0.631 -1.123 3.806 1.00 0.00 C ATOM 237 SG CYS A 15 0.590 0.177 4.199 1.00 0.00 S ATOM 0 H CYS A 15 -1.614 -3.470 2.529 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.590 -0.840 1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.630 -0.724 3.979 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.494 -1.950 4.503 1.00 0.00 H new ATOM 242 N ILE A 16 1.577 -1.926 1.274 1.00 0.00 N ATOM 243 CA ILE A 16 2.844 -2.553 0.964 1.00 0.00 C ATOM 244 C ILE A 16 3.951 -1.509 1.007 1.00 0.00 C ATOM 245 O ILE A 16 4.163 -0.765 0.047 1.00 0.00 O ATOM 246 CB ILE A 16 2.830 -3.229 -0.427 1.00 0.00 C ATOM 247 CG1 ILE A 16 1.666 -4.222 -0.533 1.00 0.00 C ATOM 248 CG2 ILE A 16 4.156 -3.935 -0.687 1.00 0.00 C ATOM 249 CD1 ILE A 16 1.517 -4.844 -1.906 1.00 0.00 C ATOM 0 H ILE A 16 1.402 -1.062 0.761 1.00 0.00 H new ATOM 0 HA ILE A 16 3.023 -3.327 1.710 1.00 0.00 H new ATOM 0 HB ILE A 16 2.693 -2.457 -1.184 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.809 -5.015 0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.739 -3.710 -0.274 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.131 -4.406 -1.670 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.968 -3.208 -0.653 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.319 -4.696 0.076 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.674 -5.534 -1.903 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.342 -4.061 -2.643 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.428 -5.385 -2.161 1.00 0.00 H new ATOM 261 N CYS A 17 4.641 -1.450 2.128 1.00 0.00 N ATOM 262 CA CYS A 17 5.717 -0.497 2.317 1.00 0.00 C ATOM 263 C CYS A 17 6.883 -1.179 3.013 1.00 0.00 C ATOM 264 O CYS A 17 6.687 -1.885 4.000 1.00 0.00 O ATOM 265 CB CYS A 17 5.224 0.686 3.158 1.00 0.00 C ATOM 266 SG CYS A 17 6.490 1.955 3.498 1.00 0.00 S ATOM 0 H CYS A 17 4.473 -2.058 2.930 1.00 0.00 H new ATOM 0 HA CYS A 17 6.046 -0.126 1.346 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.386 1.156 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.844 0.307 4.107 1.00 0.00 H new ATOM 271 N GLY A 18 8.092 -0.983 2.502 1.00 0.00 N ATOM 272 CA GLY A 18 9.243 -1.614 3.128 1.00 0.00 C ATOM 273 C GLY A 18 10.467 -1.632 2.248 1.00 0.00 C ATOM 274 O GLY A 18 11.141 -2.653 2.128 1.00 0.00 O ATOM 0 H GLY A 18 8.297 -0.411 1.683 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.478 -1.088 4.054 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.984 -2.638 3.399 1.00 0.00 H new TER 278 GLY A 18