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+ -160:sc= -0.0574 (180deg=-0.503) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.651 -0.015 1.730 1.00 0.00 N ATOM 2 CA ARG A 1 12.677 0.425 0.785 1.00 0.00 C ATOM 3 C ARG A 1 12.074 1.359 -0.269 1.00 0.00 C ATOM 4 O ARG A 1 11.465 2.368 0.072 1.00 0.00 O ATOM 5 CB ARG A 1 13.368 -0.779 0.125 1.00 0.00 C ATOM 6 CG ARG A 1 14.059 -1.704 1.115 1.00 0.00 C ATOM 7 CD ARG A 1 14.566 -2.973 0.443 1.00 0.00 C ATOM 8 NE ARG A 1 13.482 -3.758 -0.164 1.00 0.00 N ATOM 9 CZ ARG A 1 12.516 -4.381 0.525 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.516 -4.362 1.856 1.00 0.00 N ATOM 11 NH2 ARG A 1 11.560 -5.039 -0.122 1.00 0.00 N ATOM 0 H2 ARG A 1 12.105 -0.351 2.603 1.00 0.00 H new ATOM 0 HA ARG A 1 13.434 0.981 1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.628 -1.349 -0.436 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.103 -0.416 -0.594 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.894 -1.180 1.580 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.364 -1.967 1.912 1.00 0.00 H new ATOM 0 HD2 ARG A 1 15.293 -2.708 -0.325 1.00 0.00 H new ATOM 0 HD3 ARG A 1 15.087 -3.586 1.178 1.00 0.00 H new ATOM 0 HE ARG A 1 13.464 -3.834 -1.181 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.255 -3.871 2.359 1.00 0.00 H new ATOM 0 HH12 ARG A 1 11.777 -4.839 2.373 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.562 -5.069 -1.142 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.824 -5.514 0.401 1.00 0.00 H new ATOM 25 N ARG A 2 12.264 1.027 -1.542 1.00 0.00 N ATOM 26 CA ARG A 2 11.754 1.849 -2.640 1.00 0.00 C ATOM 27 C ARG A 2 10.234 1.729 -2.791 1.00 0.00 C ATOM 28 O ARG A 2 9.577 2.648 -3.280 1.00 0.00 O ATOM 29 CB ARG A 2 12.438 1.453 -3.952 1.00 0.00 C ATOM 30 CG ARG A 2 12.055 2.334 -5.132 1.00 0.00 C ATOM 31 CD ARG A 2 12.653 1.821 -6.432 1.00 0.00 C ATOM 32 NE ARG A 2 12.294 2.657 -7.583 1.00 0.00 N ATOM 33 CZ ARG A 2 11.055 2.774 -8.078 1.00 0.00 C ATOM 34 NH1 ARG A 2 10.047 2.087 -7.546 1.00 0.00 N ATOM 35 NH2 ARG A 2 10.830 3.575 -9.116 1.00 0.00 N ATOM 0 H ARG A 2 12.768 0.193 -1.842 1.00 0.00 H new ATOM 0 HA ARG A 2 11.982 2.888 -2.403 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.519 1.494 -3.815 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.186 0.419 -4.185 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.969 2.372 -5.221 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.396 3.353 -4.951 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.738 1.783 -6.339 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.312 0.801 -6.607 1.00 0.00 H new ATOM 0 HE ARG A 2 13.039 3.185 -8.037 1.00 0.00 H new ATOM 0 HH11 ARG A 2 10.215 1.465 -6.755 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.107 2.182 -7.929 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.600 4.098 -9.533 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.887 3.666 -9.495 1.00 0.00 H new ATOM 49 N ILE A 3 9.684 0.593 -2.396 1.00 0.00 N ATOM 50 CA ILE A 3 8.249 0.366 -2.511 1.00 0.00 C ATOM 51 C ILE A 3 7.521 0.843 -1.260 1.00 0.00 C ATOM 52 O ILE A 3 7.938 0.541 -0.146 1.00 0.00 O ATOM 53 CB ILE A 3 7.939 -1.130 -2.742 1.00 0.00 C ATOM 54 CG1 ILE A 3 8.710 -1.649 -3.960 1.00 0.00 C ATOM 55 CG2 ILE A 3 6.441 -1.347 -2.925 1.00 0.00 C ATOM 56 CD1 ILE A 3 8.552 -3.138 -4.193 1.00 0.00 C ATOM 0 H ILE A 3 10.206 -0.186 -1.994 1.00 0.00 H new ATOM 0 HA ILE A 3 7.898 0.938 -3.370 1.00 0.00 H new ATOM 0 HB ILE A 3 8.259 -1.689 -1.863 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.372 -1.114 -4.847 1.00 0.00 H new ATOM 0 HG13 ILE A 3 9.768 -1.421 -3.833 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.244 -2.407 -3.086 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.913 -1.012 -2.032 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.094 -0.778 -3.787 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.126 -3.432 -5.072 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.917 -3.683 -3.322 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.499 -3.372 -4.353 1.00 0.00 H new ATOM 68 N CYS A 4 6.433 1.578 -1.446 1.00 0.00 N ATOM 69 CA CYS A 4 5.648 2.082 -0.327 1.00 0.00 C ATOM 70 C CYS A 4 4.306 2.602 -0.822 1.00 0.00 C ATOM 71 O CYS A 4 4.170 3.764 -1.201 1.00 0.00 O ATOM 72 CB CYS A 4 6.408 3.184 0.416 1.00 0.00 C ATOM 73 SG CYS A 4 5.756 3.544 2.080 1.00 0.00 S ATOM 0 H CYS A 4 6.073 1.839 -2.364 1.00 0.00 H new ATOM 0 HA CYS A 4 5.472 1.262 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.455 2.894 0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.378 4.096 -0.180 1.00 0.00 H new ATOM 78 N ARG A 5 3.315 1.724 -0.826 1.00 0.00 N ATOM 79 CA ARG A 5 1.979 2.081 -1.274 1.00 0.00 C ATOM 80 C ARG A 5 0.925 1.460 -0.366 1.00 0.00 C ATOM 81 O ARG A 5 0.949 0.255 -0.111 1.00 0.00 O ATOM 82 CB ARG A 5 1.761 1.634 -2.721 1.00 0.00 C ATOM 83 CG ARG A 5 0.414 2.053 -3.289 1.00 0.00 C ATOM 84 CD ARG A 5 0.281 1.672 -4.756 1.00 0.00 C ATOM 85 NE ARG A 5 -1.004 2.094 -5.324 1.00 0.00 N ATOM 86 CZ ARG A 5 -1.367 3.369 -5.516 1.00 0.00 C ATOM 87 NH1 ARG A 5 -0.523 4.360 -5.232 1.00 0.00 N ATOM 88 NH2 ARG A 5 -2.569 3.649 -6.009 1.00 0.00 N ATOM 0 H ARG A 5 3.412 0.755 -0.523 1.00 0.00 H new ATOM 0 HA ARG A 5 1.882 3.166 -1.226 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.554 2.048 -3.344 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.847 0.549 -2.775 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.385 1.582 -2.716 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.292 3.131 -3.180 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.094 2.127 -5.323 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.385 0.592 -4.860 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.667 1.366 -5.591 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.406 4.150 -4.866 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.805 5.329 -5.380 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.214 2.893 -6.241 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.847 4.619 -6.156 1.00 0.00 H new ATOM 102 N CYS A 6 -0.002 2.276 0.107 1.00 0.00 N ATOM 103 CA CYS A 6 -1.065 1.795 0.974 1.00 0.00 C ATOM 104 C CYS A 6 -2.371 2.507 0.655 1.00 0.00 C ATOM 105 O CYS A 6 -2.414 3.731 0.544 1.00 0.00 O ATOM 106 CB CYS A 6 -0.690 1.994 2.445 1.00 0.00 C ATOM 107 SG CYS A 6 0.838 1.126 2.937 1.00 0.00 S ATOM 0 H CYS A 6 -0.040 3.275 -0.095 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.200 0.728 0.796 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.570 3.060 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.512 1.646 3.071 1.00 0.00 H new ATOM 112 N ILE A 7 -3.427 1.722 0.498 1.00 0.00 N ATOM 113 CA ILE A 7 -4.756 2.232 0.180 1.00 0.00 C ATOM 114 C ILE A 7 -5.787 1.499 1.031 1.00 0.00 C ATOM 115 O ILE A 7 -5.624 0.312 1.312 1.00 0.00 O ATOM 116 CB ILE A 7 -5.105 2.029 -1.320 1.00 0.00 C ATOM 117 CG1 ILE A 7 -4.068 2.702 -2.231 1.00 0.00 C ATOM 118 CG2 ILE A 7 -6.500 2.557 -1.633 1.00 0.00 C ATOM 119 CD1 ILE A 7 -4.062 4.216 -2.150 1.00 0.00 C ATOM 0 H ILE A 7 -3.387 0.707 0.588 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.767 3.301 0.391 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.087 0.957 -1.516 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.077 2.331 -1.971 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.259 2.405 -3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.719 2.402 -2.690 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.235 2.025 -1.029 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.546 3.622 -1.405 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.302 4.613 -2.823 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.040 4.600 -2.440 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.839 4.525 -1.129 1.00 0.00 H new ATOM 131 N CYS A 8 -6.832 2.194 1.443 1.00 0.00 N ATOM 132 CA CYS A 8 -7.874 1.593 2.264 1.00 0.00 C ATOM 133 C CYS A 8 -9.158 2.398 2.145 1.00 0.00 C ATOM 134 O CYS A 8 -9.123 3.627 2.079 1.00 0.00 O ATOM 135 CB CYS A 8 -7.419 1.520 3.726 1.00 0.00 C ATOM 136 SG CYS A 8 -8.532 0.596 4.841 1.00 0.00 S ATOM 0 H CYS A 8 -6.984 3.178 1.223 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.064 0.579 1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.432 1.059 3.760 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.310 2.535 4.107 1.00 0.00 H new ATOM 141 N GLY A 9 -10.283 1.704 2.104 1.00 0.00 N ATOM 142 CA GLY A 9 -11.558 2.370 1.986 1.00 0.00 C ATOM 143 C GLY A 9 -12.695 1.534 2.530 1.00 0.00 C ATOM 144 O GLY A 9 -12.519 0.782 3.485 1.00 0.00 O ATOM 0 H GLY A 9 -10.334 0.686 2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.520 3.319 2.520 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.749 2.601 0.938 1.00 0.00 H new ATOM 148 N ARG A 10 -13.867 1.667 1.926 1.00 0.00 N ATOM 149 CA ARG A 10 -15.043 0.933 2.357 1.00 0.00 C ATOM 150 C ARG A 10 -15.082 -0.479 1.777 1.00 0.00 C ATOM 151 O ARG A 10 -16.102 -0.902 1.238 1.00 0.00 O ATOM 152 CB ARG A 10 -16.318 1.689 1.972 1.00 0.00 C ATOM 153 CG ARG A 10 -16.453 3.048 2.639 1.00 0.00 C ATOM 154 CD ARG A 10 -17.791 3.698 2.314 1.00 0.00 C ATOM 155 NE ARG A 10 -17.960 3.948 0.878 1.00 0.00 N ATOM 156 CZ ARG A 10 -17.324 4.906 0.196 1.00 0.00 C ATOM 157 NH1 ARG A 10 -16.511 5.751 0.825 1.00 0.00 N ATOM 158 NH2 ARG A 10 -17.519 5.028 -1.114 1.00 0.00 N ATOM 0 H ARG A 10 -14.027 2.283 1.129 1.00 0.00 H new ATOM 0 HA ARG A 10 -14.987 0.846 3.442 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -16.337 1.823 0.890 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.183 1.079 2.233 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.354 2.936 3.719 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.642 3.698 2.310 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -18.598 3.055 2.665 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.875 4.640 2.856 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.607 3.350 0.365 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.371 5.670 1.832 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.028 6.480 0.300 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -18.153 4.391 -1.597 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -17.035 5.758 -1.636 1.00 0.00 H new ATOM 172 N GLY A 11 -13.982 -1.208 1.895 1.00 0.00 N ATOM 173 CA GLY A 11 -13.948 -2.564 1.385 1.00 0.00 C ATOM 174 C GLY A 11 -12.559 -3.022 0.995 1.00 0.00 C ATOM 175 O GLY A 11 -12.103 -4.077 1.431 1.00 0.00 O ATOM 0 H GLY A 11 -13.117 -0.888 2.332 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.347 -3.240 2.142 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -14.604 -2.635 0.517 1.00 0.00 H new ATOM 179 N ILE A 12 -11.885 -2.236 0.171 1.00 0.00 N ATOM 180 CA ILE A 12 -10.546 -2.583 -0.273 1.00 0.00 C ATOM 181 C ILE A 12 -9.502 -1.868 0.567 1.00 0.00 C ATOM 182 O ILE A 12 -9.542 -0.649 0.717 1.00 0.00 O ATOM 183 CB ILE A 12 -10.322 -2.227 -1.758 1.00 0.00 C ATOM 184 CG1 ILE A 12 -11.444 -2.804 -2.631 1.00 0.00 C ATOM 185 CG2 ILE A 12 -8.964 -2.730 -2.234 1.00 0.00 C ATOM 186 CD1 ILE A 12 -11.546 -4.316 -2.584 1.00 0.00 C ATOM 0 H ILE A 12 -12.242 -1.357 -0.202 1.00 0.00 H new ATOM 0 HA ILE A 12 -10.444 -3.662 -0.154 1.00 0.00 H new ATOM 0 HB ILE A 12 -10.339 -1.141 -1.852 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -12.395 -2.376 -2.313 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -11.284 -2.493 -3.663 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.826 -2.469 -3.283 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.176 -2.269 -1.639 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -8.917 -3.813 -2.121 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -12.362 -4.646 -3.227 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.611 -4.755 -2.931 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -11.739 -4.636 -1.560 1.00 0.00 H new ATOM 198 N CYS A 13 -8.569 -2.641 1.093 1.00 0.00 N ATOM 199 CA CYS A 13 -7.495 -2.109 1.914 1.00 0.00 C ATOM 200 C CYS A 13 -6.251 -2.982 1.801 1.00 0.00 C ATOM 201 O CYS A 13 -6.301 -4.191 2.022 1.00 0.00 O ATOM 202 CB CYS A 13 -7.931 -2.011 3.383 1.00 0.00 C ATOM 203 SG CYS A 13 -9.323 -0.871 3.680 1.00 0.00 S ATOM 0 H CYS A 13 -8.534 -3.652 0.964 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.259 -1.109 1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.210 -3.005 3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.079 -1.689 3.982 1.00 0.00 H new ATOM 208 N ARG A 14 -5.139 -2.349 1.455 1.00 0.00 N ATOM 209 CA ARG A 14 -3.854 -3.019 1.301 1.00 0.00 C ATOM 210 C ARG A 14 -2.742 -2.037 1.637 1.00 0.00 C ATOM 211 O ARG A 14 -2.834 -0.857 1.300 1.00 0.00 O ATOM 212 CB ARG A 14 -3.663 -3.541 -0.130 1.00 0.00 C ATOM 213 CG ARG A 14 -4.549 -4.725 -0.489 1.00 0.00 C ATOM 214 CD ARG A 14 -4.297 -5.206 -1.910 1.00 0.00 C ATOM 215 NE ARG A 14 -2.924 -5.682 -2.100 1.00 0.00 N ATOM 216 CZ ARG A 14 -2.456 -6.178 -3.247 1.00 0.00 C ATOM 217 NH1 ARG A 14 -3.252 -6.273 -4.309 1.00 0.00 N ATOM 218 NH2 ARG A 14 -1.191 -6.581 -3.332 1.00 0.00 N ATOM 0 H ARG A 14 -5.102 -1.346 1.271 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.825 -3.873 1.977 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.861 -2.729 -0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.620 -3.829 -0.263 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.366 -5.542 0.209 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.596 -4.442 -0.381 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.994 -6.009 -2.148 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.497 -4.393 -2.608 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.286 -5.631 -1.306 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.223 -5.966 -4.248 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.891 -6.653 -5.184 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.578 -6.511 -2.520 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.834 -6.960 -4.209 1.00 0.00 H new ATOM 232 N CYS A 15 -1.704 -2.511 2.303 1.00 0.00 N ATOM 233 CA CYS A 15 -0.599 -1.660 2.680 1.00 0.00 C ATOM 234 C CYS A 15 0.717 -2.410 2.532 1.00 0.00 C ATOM 235 O CYS A 15 0.911 -3.465 3.135 1.00 0.00 O ATOM 236 CB CYS A 15 -0.788 -1.176 4.122 1.00 0.00 C ATOM 237 SG CYS A 15 0.338 0.160 4.651 1.00 0.00 S ATOM 0 H CYS A 15 -1.607 -3.484 2.593 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.572 -0.793 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.815 -0.831 4.240 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.658 -2.025 4.793 1.00 0.00 H new ATOM 242 N ILE A 16 1.612 -1.859 1.725 1.00 0.00 N ATOM 243 CA ILE A 16 2.909 -2.450 1.484 1.00 0.00 C ATOM 244 C ILE A 16 3.949 -1.343 1.435 1.00 0.00 C ATOM 245 O ILE A 16 3.847 -0.427 0.625 1.00 0.00 O ATOM 246 CB ILE A 16 2.947 -3.242 0.153 1.00 0.00 C ATOM 247 CG1 ILE A 16 1.911 -4.371 0.160 1.00 0.00 C ATOM 248 CG2 ILE A 16 4.342 -3.801 -0.097 1.00 0.00 C ATOM 249 CD1 ILE A 16 1.808 -5.116 -1.155 1.00 0.00 C ATOM 0 H ILE A 16 1.453 -0.987 1.220 1.00 0.00 H new ATOM 0 HA ILE A 16 3.119 -3.149 2.293 1.00 0.00 H new ATOM 0 HB ILE A 16 2.698 -2.556 -0.657 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.165 -5.079 0.949 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.935 -3.954 0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.349 -4.354 -1.036 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.058 -2.981 -0.153 1.00 0.00 H new ATOM 0 HG23 ILE A 16 4.618 -4.468 0.719 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.055 -5.899 -1.071 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.523 -4.421 -1.945 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.772 -5.564 -1.396 1.00 0.00 H new ATOM 261 N CYS A 17 4.938 -1.425 2.306 1.00 0.00 N ATOM 262 CA CYS A 17 5.973 -0.414 2.352 1.00 0.00 C ATOM 263 C CYS A 17 7.284 -1.001 2.854 1.00 0.00 C ATOM 264 O CYS A 17 7.323 -1.723 3.851 1.00 0.00 O ATOM 265 CB CYS A 17 5.532 0.747 3.251 1.00 0.00 C ATOM 266 SG CYS A 17 6.673 2.170 3.262 1.00 0.00 S ATOM 0 H CYS A 17 5.045 -2.177 2.987 1.00 0.00 H new ATOM 0 HA CYS A 17 6.134 -0.040 1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.549 1.088 2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.421 0.378 4.271 1.00 0.00 H new ATOM 271 N GLY A 18 8.347 -0.689 2.136 1.00 0.00 N ATOM 272 CA GLY A 18 9.663 -1.167 2.468 1.00 0.00 C ATOM 273 C GLY A 18 10.653 -0.819 1.379 1.00 0.00 C ATOM 274 O GLY A 18 10.503 -1.261 0.235 1.00 0.00 O ATOM 0 H GLY A 18 8.315 -0.096 1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.986 -0.729 3.412 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.637 -2.247 2.610 1.00 0.00 H new TER 278 GLY A 18