USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 147 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 Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.15) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -5.12! C(o=-7!,f=-5.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ARG A 5 10.486 6.687 -2.405 1.00 0.00 N ATOM 81 CA ARG A 5 11.659 6.747 -3.261 1.00 0.00 C ATOM 82 C ARG A 5 11.946 5.372 -3.867 1.00 0.00 C ATOM 83 O ARG A 5 12.868 5.222 -4.667 1.00 0.00 O ATOM 84 CB ARG A 5 12.887 7.219 -2.479 1.00 0.00 C ATOM 85 CG ARG A 5 13.772 8.121 -3.341 1.00 0.00 C ATOM 86 CD ARG A 5 13.454 9.597 -3.096 1.00 0.00 C ATOM 87 NE ARG A 5 13.660 10.373 -4.340 1.00 0.00 N ATOM 88 CZ ARG A 5 14.851 10.824 -4.756 1.00 0.00 C ATOM 89 NH1 ARG A 5 15.950 10.581 -4.030 1.00 0.00 N ATOM 90 NH2 ARG A 5 14.942 11.520 -5.897 1.00 0.00 N ATOM 0 HA ARG A 5 11.452 7.462 -4.057 1.00 0.00 H new ATOM 0 HB2 ARG A 5 12.569 7.760 -1.588 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.461 6.356 -2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 5 14.821 7.929 -3.116 1.00 0.00 H new ATOM 0 HG3 ARG A 5 13.623 7.883 -4.394 1.00 0.00 H new ATOM 0 HD2 ARG A 5 12.423 9.704 -2.757 1.00 0.00 H new ATOM 0 HD3 ARG A 5 14.092 9.988 -2.304 1.00 0.00 H new ATOM 0 HE ARG A 5 12.844 10.577 -4.917 1.00 0.00 H new ATOM 0 HH11 ARG A 5 15.880 10.053 -3.160 1.00 0.00 H new ATOM 0 HH12 ARG A 5 16.857 10.924 -4.347 1.00 0.00 H new ATOM 0 HH21 ARG A 5 14.105 11.706 -6.449 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.849 11.863 -6.214 1.00 0.00 H new ATOM 104 N ILE A 6 11.138 4.403 -3.463 1.00 0.00 N ATOM 105 CA ILE A 6 11.294 3.045 -3.956 1.00 0.00 C ATOM 106 C ILE A 6 11.804 3.086 -5.398 1.00 0.00 C ATOM 107 O ILE A 6 12.598 2.238 -5.803 1.00 0.00 O ATOM 108 CB ILE A 6 9.991 2.261 -3.787 1.00 0.00 C ATOM 109 CG1 ILE A 6 9.628 2.113 -2.308 1.00 0.00 C ATOM 110 CG2 ILE A 6 10.069 0.907 -4.496 1.00 0.00 C ATOM 111 CD1 ILE A 6 8.714 0.906 -2.086 1.00 0.00 C ATOM 0 H ILE A 6 10.373 4.531 -2.800 1.00 0.00 H new ATOM 0 HA ILE A 6 12.040 2.510 -3.369 1.00 0.00 H new ATOM 0 HB ILE A 6 9.189 2.827 -4.261 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.536 1.999 -1.716 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.132 3.019 -1.959 1.00 0.00 H new ATOM 0 HG21 ILE A 6 9.130 0.370 -4.360 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.247 1.063 -5.560 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.886 0.322 -4.074 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.471 0.824 -1.027 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.796 1.034 -2.660 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.223 -0.001 -2.413 1.00 0.00 H new ATOM 123 N THR A 7 11.327 4.080 -6.132 1.00 0.00 N ATOM 124 CA THR A 7 11.726 4.242 -7.520 1.00 0.00 C ATOM 125 C THR A 7 13.197 3.864 -7.701 1.00 0.00 C ATOM 126 O THR A 7 13.582 3.332 -8.740 1.00 0.00 O ATOM 127 CB THR A 7 11.412 5.681 -7.937 1.00 0.00 C ATOM 128 OG1 THR A 7 10.220 5.567 -8.709 1.00 0.00 O ATOM 129 CG2 THR A 7 12.440 6.243 -8.920 1.00 0.00 C ATOM 0 H THR A 7 10.668 4.781 -5.792 1.00 0.00 H new ATOM 0 HA THR A 7 11.169 3.570 -8.172 1.00 0.00 H new ATOM 0 HB THR A 7 11.373 6.315 -7.051 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.944 6.455 -9.018 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.170 7.266 -9.183 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.427 6.235 -8.458 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.456 5.629 -9.820 1.00 0.00 H new ATOM 137 N ARG A 8 13.980 4.155 -6.672 1.00 0.00 N ATOM 138 CA ARG A 8 15.401 3.852 -6.704 1.00 0.00 C ATOM 139 C ARG A 8 15.620 2.339 -6.748 1.00 0.00 C ATOM 140 O ARG A 8 16.381 1.843 -7.577 1.00 0.00 O ATOM 141 CB ARG A 8 16.114 4.429 -5.479 1.00 0.00 C ATOM 142 CG ARG A 8 16.955 5.650 -5.858 1.00 0.00 C ATOM 143 CD ARG A 8 18.449 5.346 -5.735 1.00 0.00 C ATOM 144 NE ARG A 8 18.938 5.745 -4.397 1.00 0.00 N ATOM 145 CZ ARG A 8 20.064 5.279 -3.839 1.00 0.00 C ATOM 146 NH1 ARG A 8 20.824 4.396 -4.501 1.00 0.00 N ATOM 147 NH2 ARG A 8 20.430 5.697 -2.620 1.00 0.00 N ATOM 0 H ARG A 8 13.657 4.597 -5.811 1.00 0.00 H new ATOM 0 HA ARG A 8 15.818 4.309 -7.602 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.379 4.709 -4.725 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.753 3.667 -5.033 1.00 0.00 H new ATOM 0 HG2 ARG A 8 16.725 5.952 -6.880 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.697 6.489 -5.212 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.626 4.282 -5.894 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.002 5.880 -6.508 1.00 0.00 H new ATOM 0 HE ARG A 8 18.384 6.417 -3.866 1.00 0.00 H new ATOM 0 HH11 ARG A 8 20.546 4.079 -5.430 1.00 0.00 H new ATOM 0 HH12 ARG A 8 21.681 4.041 -4.076 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.852 6.370 -2.117 1.00 0.00 H new ATOM 0 HH22 ARG A 8 21.287 5.342 -2.195 1.00 0.00 H new ATOM 161 N LYS A 9 14.940 1.648 -5.846 1.00 0.00 N ATOM 162 CA LYS A 9 15.051 0.201 -5.772 1.00 0.00 C ATOM 163 C LYS A 9 14.499 -0.415 -7.059 1.00 0.00 C ATOM 164 O LYS A 9 14.957 -1.472 -7.491 1.00 0.00 O ATOM 165 CB LYS A 9 14.378 -0.324 -4.501 1.00 0.00 C ATOM 166 CG LYS A 9 15.296 -0.162 -3.288 1.00 0.00 C ATOM 167 CD LYS A 9 15.285 -1.422 -2.420 1.00 0.00 C ATOM 168 CE LYS A 9 16.070 -1.203 -1.126 1.00 0.00 C ATOM 169 NZ LYS A 9 15.321 -0.314 -0.209 1.00 0.00 N ATOM 0 H LYS A 9 14.310 2.063 -5.160 1.00 0.00 H new ATOM 0 HA LYS A 9 16.097 -0.097 -5.698 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.445 0.214 -4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.121 -1.375 -4.629 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.313 0.045 -3.622 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.974 0.695 -2.696 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.257 -1.696 -2.184 1.00 0.00 H new ATOM 0 HD3 LYS A 9 15.717 -2.254 -2.975 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.257 -2.161 -0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 9 17.042 -0.765 -1.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.741 -0.363 0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.368 0.664 -0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.328 -0.618 -0.165 1.00 0.00 H new ATOM 183 N ILE A 10 13.524 0.271 -7.635 1.00 0.00 N ATOM 184 CA ILE A 10 12.905 -0.195 -8.864 1.00 0.00 C ATOM 185 C ILE A 10 13.972 -0.317 -9.953 1.00 0.00 C ATOM 186 O ILE A 10 14.081 -1.352 -10.608 1.00 0.00 O ATOM 187 CB ILE A 10 11.732 0.709 -9.250 1.00 0.00 C ATOM 188 CG1 ILE A 10 10.785 0.913 -8.067 1.00 0.00 C ATOM 189 CG2 ILE A 10 11.003 0.165 -10.481 1.00 0.00 C ATOM 190 CD1 ILE A 10 9.752 -0.213 -7.990 1.00 0.00 C ATOM 0 H ILE A 10 13.147 1.147 -7.273 1.00 0.00 H new ATOM 0 HA ILE A 10 12.478 -1.188 -8.723 1.00 0.00 H new ATOM 0 HB ILE A 10 12.129 1.688 -9.517 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.358 0.950 -7.140 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.276 1.872 -8.165 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.174 0.826 -10.734 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.696 0.114 -11.321 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.619 -0.832 -10.266 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.091 -0.043 -7.140 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.165 -0.231 -8.908 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.263 -1.168 -7.867 1.00 0.00 H new ATOM 202 N ILE A 11 14.733 0.756 -10.114 1.00 0.00 N ATOM 203 CA ILE A 11 15.788 0.783 -11.113 1.00 0.00 C ATOM 204 C ILE A 11 16.909 -0.169 -10.690 1.00 0.00 C ATOM 205 O ILE A 11 17.554 -0.788 -11.535 1.00 0.00 O ATOM 206 CB ILE A 11 16.260 2.218 -11.356 1.00 0.00 C ATOM 207 CG1 ILE A 11 16.840 2.828 -10.078 1.00 0.00 C ATOM 208 CG2 ILE A 11 15.134 3.074 -11.939 1.00 0.00 C ATOM 209 CD1 ILE A 11 17.587 4.128 -10.382 1.00 0.00 C ATOM 0 H ILE A 11 14.640 1.613 -9.569 1.00 0.00 H new ATOM 0 HA ILE A 11 15.412 0.429 -12.073 1.00 0.00 H new ATOM 0 HB ILE A 11 17.062 2.194 -12.094 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.037 3.023 -9.367 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.518 2.117 -9.606 1.00 0.00 H new ATOM 0 HG21 ILE A 11 15.496 4.089 -12.102 1.00 0.00 H new ATOM 0 HG22 ILE A 11 14.807 2.648 -12.888 1.00 0.00 H new ATOM 0 HG23 ILE A 11 14.295 3.095 -11.243 1.00 0.00 H new ATOM 0 HD11 ILE A 11 17.989 4.541 -9.457 1.00 0.00 H new ATOM 0 HD12 ILE A 11 18.404 3.925 -11.074 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.901 4.846 -10.831 1.00 0.00 H new ATOM 221 N HIS A 12 17.106 -0.257 -9.383 1.00 0.00 N ATOM 222 CA HIS A 12 18.137 -1.124 -8.838 1.00 0.00 C ATOM 223 C HIS A 12 17.863 -2.571 -9.253 1.00 0.00 C ATOM 224 O HIS A 12 18.726 -3.228 -9.832 1.00 0.00 O ATOM 225 CB HIS A 12 18.245 -0.952 -7.322 1.00 0.00 C ATOM 226 CG HIS A 12 18.910 -2.111 -6.618 1.00 0.00 C ATOM 227 ND1 HIS A 12 18.757 -3.457 -6.779 1.00 0.00 N flip ATOM 228 CD2 HIS A 12 19.853 -1.941 -5.619 1.00 0.00 C flip ATOM 229 CE1 HIS A 12 19.564 -4.076 -5.926 1.00 0.00 C flip ATOM 230 NE2 HIS A 12 20.244 -3.138 -5.206 1.00 0.00 N flip ATOM 0 H HIS A 12 16.569 0.258 -8.685 1.00 0.00 H new ATOM 0 HA HIS A 12 19.107 -0.843 -9.247 1.00 0.00 H new ATOM 0 HB2 HIS A 12 18.805 -0.041 -7.109 1.00 0.00 H new ATOM 0 HB3 HIS A 12 17.245 -0.815 -6.910 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.209 -0.994 -5.241 1.00 0.00 H new ATOM 0 HE1 HIS A 12 19.665 -5.146 -5.820 1.00 0.00 H new ATOM 0 HE2 HIS A 12 20.933 -3.325 -4.477 1.00 0.00 H new ATOM 239 N ILE A 13 16.658 -3.024 -8.940 1.00 0.00 N ATOM 240 CA ILE A 13 16.260 -4.381 -9.273 1.00 0.00 C ATOM 241 C ILE A 13 16.711 -4.706 -10.698 1.00 0.00 C ATOM 242 O ILE A 13 17.523 -5.607 -10.906 1.00 0.00 O ATOM 243 CB ILE A 13 14.758 -4.570 -9.045 1.00 0.00 C ATOM 244 CG1 ILE A 13 14.362 -4.155 -7.627 1.00 0.00 C ATOM 245 CG2 ILE A 13 14.332 -6.005 -9.363 1.00 0.00 C ATOM 246 CD1 ILE A 13 14.017 -5.378 -6.774 1.00 0.00 C ATOM 0 H ILE A 13 15.945 -2.476 -8.460 1.00 0.00 H new ATOM 0 HA ILE A 13 16.752 -5.095 -8.612 1.00 0.00 H new ATOM 0 HB ILE A 13 14.223 -3.915 -9.733 1.00 0.00 H new ATOM 0 HG12 ILE A 13 15.180 -3.603 -7.164 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.506 -3.482 -7.667 1.00 0.00 H new ATOM 0 HG21 ILE A 13 13.261 -6.113 -9.193 1.00 0.00 H new ATOM 0 HG22 ILE A 13 14.558 -6.229 -10.405 1.00 0.00 H new ATOM 0 HG23 ILE A 13 14.873 -6.697 -8.717 1.00 0.00 H new ATOM 0 HD11 ILE A 13 13.739 -5.055 -5.771 1.00 0.00 H new ATOM 0 HD12 ILE A 13 13.183 -5.914 -7.227 1.00 0.00 H new ATOM 0 HD13 ILE A 13 14.883 -6.037 -6.716 1.00 0.00 H new ATOM 258 N ILE A 14 16.166 -3.954 -11.643 1.00 0.00 N ATOM 259 CA ILE A 14 16.502 -4.151 -13.043 1.00 0.00 C ATOM 260 C ILE A 14 18.024 -4.163 -13.200 1.00 0.00 C ATOM 261 O ILE A 14 18.572 -5.006 -13.909 1.00 0.00 O ATOM 262 CB ILE A 14 15.802 -3.106 -13.914 1.00 0.00 C ATOM 263 CG1 ILE A 14 14.374 -2.853 -13.426 1.00 0.00 C ATOM 264 CG2 ILE A 14 15.841 -3.507 -15.390 1.00 0.00 C ATOM 265 CD1 ILE A 14 13.751 -4.133 -12.867 1.00 0.00 C ATOM 0 H ILE A 14 15.494 -3.207 -11.467 1.00 0.00 H new ATOM 0 HA ILE A 14 16.137 -5.118 -13.391 1.00 0.00 H new ATOM 0 HB ILE A 14 16.345 -2.165 -13.822 1.00 0.00 H new ATOM 0 HG12 ILE A 14 14.380 -2.081 -12.656 1.00 0.00 H new ATOM 0 HG13 ILE A 14 13.766 -2.478 -14.249 1.00 0.00 H new ATOM 0 HG21 ILE A 14 15.337 -2.747 -15.987 1.00 0.00 H new ATOM 0 HG22 ILE A 14 16.877 -3.595 -15.716 1.00 0.00 H new ATOM 0 HG23 ILE A 14 15.337 -4.465 -15.520 1.00 0.00 H new ATOM 0 HD11 ILE A 14 12.736 -3.925 -12.527 1.00 0.00 H new ATOM 0 HD12 ILE A 14 13.724 -4.895 -13.646 1.00 0.00 H new ATOM 0 HD13 ILE A 14 14.348 -4.492 -12.029 1.00 0.00 H new ATOM 277 N LYS A 15 18.664 -3.219 -12.526 1.00 0.00 N ATOM 278 CA LYS A 15 20.112 -3.110 -12.582 1.00 0.00 C ATOM 279 C LYS A 15 20.736 -4.245 -11.767 1.00 0.00 C ATOM 280 O LYS A 15 21.945 -4.465 -11.828 1.00 0.00 O ATOM 281 CB LYS A 15 20.563 -1.716 -12.141 1.00 0.00 C ATOM 282 CG LYS A 15 21.202 -0.953 -13.303 1.00 0.00 C ATOM 283 CD LYS A 15 21.013 0.556 -13.138 1.00 0.00 C ATOM 284 CE LYS A 15 19.621 0.989 -13.602 1.00 0.00 C ATOM 285 NZ LYS A 15 19.466 2.456 -13.479 1.00 0.00 N ATOM 0 H LYS A 15 18.206 -2.522 -11.938 1.00 0.00 H new ATOM 0 HA LYS A 15 20.463 -3.223 -13.608 1.00 0.00 H new ATOM 0 HB2 LYS A 15 19.708 -1.157 -11.760 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.277 -1.803 -11.322 1.00 0.00 H new ATOM 0 HG2 LYS A 15 22.265 -1.186 -13.355 1.00 0.00 H new ATOM 0 HG3 LYS A 15 20.758 -1.278 -14.244 1.00 0.00 H new ATOM 0 HD2 LYS A 15 21.154 0.831 -12.093 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.773 1.086 -13.712 1.00 0.00 H new ATOM 0 HE2 LYS A 15 19.466 0.687 -14.638 1.00 0.00 H new ATOM 0 HE3 LYS A 15 18.860 0.486 -13.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 18.516 2.733 -13.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 19.593 2.736 -12.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 20.180 2.931 -14.067 1.00 0.00 H new ATOM 299 N LYS A 16 19.884 -4.935 -11.024 1.00 0.00 N ATOM 300 CA LYS A 16 20.336 -6.041 -10.198 1.00 0.00 C ATOM 301 C LYS A 16 19.750 -7.347 -10.737 1.00 0.00 C ATOM 302 O LYS A 16 20.414 -8.383 -10.720 1.00 0.00 O ATOM 303 CB LYS A 16 20.008 -5.780 -8.726 1.00 0.00 C ATOM 304 CG LYS A 16 21.277 -5.788 -7.872 1.00 0.00 C ATOM 305 CD LYS A 16 22.213 -6.923 -8.289 1.00 0.00 C ATOM 306 CE LYS A 16 22.743 -7.675 -7.067 1.00 0.00 C ATOM 307 NZ LYS A 16 23.808 -8.623 -7.463 1.00 0.00 N ATOM 0 H LYS A 16 18.882 -4.749 -10.977 1.00 0.00 H new ATOM 0 HA LYS A 16 21.421 -6.134 -10.247 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.505 -4.818 -8.627 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.316 -6.541 -8.363 1.00 0.00 H new ATOM 0 HG2 LYS A 16 21.792 -4.833 -7.971 1.00 0.00 H new ATOM 0 HG3 LYS A 16 21.011 -5.899 -6.821 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.682 -7.614 -8.944 1.00 0.00 H new ATOM 0 HD3 LYS A 16 23.048 -6.519 -8.862 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.133 -6.966 -6.337 1.00 0.00 H new ATOM 0 HE3 LYS A 16 21.929 -8.215 -6.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 24.156 -9.125 -6.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 23.425 -9.311 -8.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.592 -8.100 -7.904 1.00 0.00 H new ATOM 321 N TYR A 17 18.513 -7.256 -11.202 1.00 0.00 N ATOM 322 CA TYR A 17 17.830 -8.418 -11.745 1.00 0.00 C ATOM 323 C TYR A 17 17.885 -8.422 -13.274 1.00 0.00 C ATOM 324 O TYR A 17 17.254 -9.258 -13.919 1.00 0.00 O ATOM 325 CB TYR A 17 16.371 -8.297 -11.299 1.00 0.00 C ATOM 326 CG TYR A 17 15.979 -9.266 -10.182 1.00 0.00 C ATOM 327 CD1 TYR A 17 16.668 -9.256 -8.986 1.00 0.00 C ATOM 328 CD2 TYR A 17 14.937 -10.151 -10.370 1.00 0.00 C ATOM 329 CE1 TYR A 17 16.299 -10.169 -7.935 1.00 0.00 C ATOM 330 CE2 TYR A 17 14.568 -11.063 -9.319 1.00 0.00 C ATOM 331 CZ TYR A 17 15.267 -11.027 -8.154 1.00 0.00 C ATOM 332 OH TYR A 17 14.919 -11.889 -7.161 1.00 0.00 O ATOM 0 H TYR A 17 17.966 -6.395 -11.214 1.00 0.00 H new ATOM 0 HA TYR A 17 18.299 -9.337 -11.394 1.00 0.00 H new ATOM 0 HB2 TYR A 17 16.188 -7.277 -10.961 1.00 0.00 H new ATOM 0 HB3 TYR A 17 15.724 -8.469 -12.159 1.00 0.00 H new ATOM 0 HD1 TYR A 17 17.484 -8.564 -8.838 1.00 0.00 H new ATOM 0 HD2 TYR A 17 14.398 -10.159 -11.306 1.00 0.00 H new ATOM 0 HE1 TYR A 17 16.830 -10.172 -6.994 1.00 0.00 H new ATOM 0 HE2 TYR A 17 13.754 -11.760 -9.453 1.00 0.00 H new ATOM 0 HH TYR A 17 14.165 -12.441 -7.456 1.00 0.00 H new ATOM 342 N GLY A 18 18.644 -7.477 -13.809 1.00 0.00 N ATOM 343 CA GLY A 18 18.790 -7.361 -15.250 1.00 0.00 C ATOM 344 C GLY A 18 18.711 -8.733 -15.921 1.00 0.00 C ATOM 345 O GLY A 18 19.304 -8.946 -16.978 1.00 0.00 O ATOM 0 H GLY A 18 19.164 -6.785 -13.270 1.00 0.00 H new ATOM 0 HA2 GLY A 18 18.009 -6.712 -15.647 1.00 0.00 H new ATOM 0 HA3 GLY A 18 19.745 -6.891 -15.486 1.00 0.00 H new