USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=5 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+ 174:sc= 0 (180deg=-0.00677) USER MOD Single : A 12 HIS : no HE2:sc= -6.84! C(o=-6.8!,f=-5!) USER MOD Single : A 15 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00326) 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 8.216 -5.198 0.551 1.00 0.00 N ATOM 81 CA ARG A 5 9.271 -6.093 0.105 1.00 0.00 C ATOM 82 C ARG A 5 9.969 -5.517 -1.128 1.00 0.00 C ATOM 83 O ARG A 5 10.889 -6.129 -1.668 1.00 0.00 O ATOM 84 CB ARG A 5 8.713 -7.477 -0.233 1.00 0.00 C ATOM 85 CG ARG A 5 7.748 -7.959 0.852 1.00 0.00 C ATOM 86 CD ARG A 5 8.508 -8.589 2.021 1.00 0.00 C ATOM 87 NE ARG A 5 7.764 -8.377 3.282 1.00 0.00 N ATOM 88 CZ ARG A 5 6.755 -9.154 3.700 1.00 0.00 C ATOM 89 NH1 ARG A 5 6.365 -10.200 2.959 1.00 0.00 N ATOM 90 NH2 ARG A 5 6.137 -8.886 4.858 1.00 0.00 N ATOM 0 HA ARG A 5 9.988 -6.192 0.920 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.198 -7.441 -1.193 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.533 -8.188 -0.338 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.151 -7.121 1.211 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.055 -8.687 0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.644 -9.656 1.844 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.503 -8.150 2.098 1.00 0.00 H new ATOM 0 HE ARG A 5 8.036 -7.590 3.871 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.836 -10.404 2.078 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.597 -10.792 3.276 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.434 -8.090 5.422 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.369 -9.478 5.175 1.00 0.00 H new ATOM 104 N ILE A 6 9.505 -4.345 -1.538 1.00 0.00 N ATOM 105 CA ILE A 6 10.074 -3.679 -2.698 1.00 0.00 C ATOM 106 C ILE A 6 11.568 -3.997 -2.781 1.00 0.00 C ATOM 107 O ILE A 6 12.114 -4.149 -3.873 1.00 0.00 O ATOM 108 CB ILE A 6 9.765 -2.181 -2.660 1.00 0.00 C ATOM 109 CG1 ILE A 6 8.259 -1.929 -2.751 1.00 0.00 C ATOM 110 CG2 ILE A 6 10.538 -1.435 -3.750 1.00 0.00 C ATOM 111 CD1 ILE A 6 7.969 -0.526 -3.286 1.00 0.00 C ATOM 0 H ILE A 6 8.742 -3.840 -1.088 1.00 0.00 H new ATOM 0 HA ILE A 6 9.617 -4.052 -3.614 1.00 0.00 H new ATOM 0 HB ILE A 6 10.099 -1.787 -1.700 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.801 -2.673 -3.403 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.807 -2.047 -1.766 1.00 0.00 H new ATOM 0 HG21 ILE A 6 10.301 -0.372 -3.702 1.00 0.00 H new ATOM 0 HG22 ILE A 6 11.608 -1.575 -3.598 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.256 -1.825 -4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.891 -0.373 -3.341 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.407 0.216 -2.618 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.402 -0.419 -4.281 1.00 0.00 H new ATOM 123 N THR A 7 12.187 -4.089 -1.613 1.00 0.00 N ATOM 124 CA THR A 7 13.608 -4.386 -1.541 1.00 0.00 C ATOM 125 C THR A 7 14.001 -5.381 -2.634 1.00 0.00 C ATOM 126 O THR A 7 15.104 -5.312 -3.174 1.00 0.00 O ATOM 127 CB THR A 7 13.915 -4.883 -0.127 1.00 0.00 C ATOM 128 OG1 THR A 7 14.537 -3.768 0.506 1.00 0.00 O ATOM 129 CG2 THR A 7 14.992 -5.970 -0.110 1.00 0.00 C ATOM 0 H THR A 7 11.731 -3.963 -0.709 1.00 0.00 H new ATOM 0 HA THR A 7 14.209 -3.495 -1.726 1.00 0.00 H new ATOM 0 HB THR A 7 13.003 -5.268 0.328 1.00 0.00 H new ATOM 0 HG1 THR A 7 14.768 -4.003 1.429 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.172 -6.288 0.917 1.00 0.00 H new ATOM 0 HG22 THR A 7 14.657 -6.823 -0.700 1.00 0.00 H new ATOM 0 HG23 THR A 7 15.915 -5.575 -0.535 1.00 0.00 H new ATOM 137 N ARG A 8 13.077 -6.284 -2.928 1.00 0.00 N ATOM 138 CA ARG A 8 13.313 -7.292 -3.947 1.00 0.00 C ATOM 139 C ARG A 8 13.453 -6.635 -5.322 1.00 0.00 C ATOM 140 O ARG A 8 14.396 -6.921 -6.057 1.00 0.00 O ATOM 141 CB ARG A 8 12.172 -8.310 -3.989 1.00 0.00 C ATOM 142 CG ARG A 8 12.241 -9.262 -2.793 1.00 0.00 C ATOM 143 CD ARG A 8 11.973 -10.705 -3.225 1.00 0.00 C ATOM 144 NE ARG A 8 10.604 -11.106 -2.830 1.00 0.00 N ATOM 145 CZ ARG A 8 10.233 -11.373 -1.570 1.00 0.00 C ATOM 146 NH1 ARG A 8 11.127 -11.284 -0.576 1.00 0.00 N ATOM 147 NH2 ARG A 8 8.969 -11.729 -1.305 1.00 0.00 N ATOM 0 H ARG A 8 12.163 -6.338 -2.478 1.00 0.00 H new ATOM 0 HA ARG A 8 14.238 -7.810 -3.693 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.215 -7.789 -3.988 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.223 -8.881 -4.916 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.224 -9.195 -2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.510 -8.962 -2.042 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.091 -10.798 -4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.703 -11.372 -2.766 1.00 0.00 H new ATOM 0 HE ARG A 8 9.899 -11.184 -3.563 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.089 -11.013 -0.778 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.845 -11.487 0.383 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.289 -11.797 -2.062 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.687 -11.932 -0.346 1.00 0.00 H new ATOM 161 N LYS A 9 12.499 -5.768 -5.627 1.00 0.00 N ATOM 162 CA LYS A 9 12.504 -5.068 -6.900 1.00 0.00 C ATOM 163 C LYS A 9 13.731 -4.157 -6.972 1.00 0.00 C ATOM 164 O LYS A 9 14.267 -3.915 -8.052 1.00 0.00 O ATOM 165 CB LYS A 9 11.179 -4.333 -7.112 1.00 0.00 C ATOM 166 CG LYS A 9 10.092 -5.291 -7.604 1.00 0.00 C ATOM 167 CD LYS A 9 9.281 -4.664 -8.739 1.00 0.00 C ATOM 168 CE LYS A 9 7.780 -4.861 -8.514 1.00 0.00 C ATOM 169 NZ LYS A 9 7.295 -3.965 -7.440 1.00 0.00 N ATOM 0 H LYS A 9 11.717 -5.534 -5.015 1.00 0.00 H new ATOM 0 HA LYS A 9 12.585 -5.777 -7.724 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.863 -3.868 -6.178 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.316 -3.530 -7.837 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.549 -6.219 -7.948 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.429 -5.549 -6.778 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.506 -3.600 -8.806 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.572 -5.112 -9.689 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.238 -4.658 -9.438 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.579 -5.899 -8.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.260 -4.037 -7.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.724 -4.244 -6.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.560 -2.984 -7.661 1.00 0.00 H new ATOM 183 N ILE A 10 14.140 -3.676 -5.807 1.00 0.00 N ATOM 184 CA ILE A 10 15.294 -2.797 -5.724 1.00 0.00 C ATOM 185 C ILE A 10 16.521 -3.519 -6.284 1.00 0.00 C ATOM 186 O ILE A 10 17.230 -2.980 -7.133 1.00 0.00 O ATOM 187 CB ILE A 10 15.479 -2.289 -4.293 1.00 0.00 C ATOM 188 CG1 ILE A 10 14.171 -1.720 -3.739 1.00 0.00 C ATOM 189 CG2 ILE A 10 16.624 -1.277 -4.214 1.00 0.00 C ATOM 190 CD1 ILE A 10 14.006 -0.249 -4.128 1.00 0.00 C ATOM 0 H ILE A 10 13.693 -3.878 -4.913 1.00 0.00 H new ATOM 0 HA ILE A 10 15.140 -1.908 -6.336 1.00 0.00 H new ATOM 0 HB ILE A 10 15.754 -3.135 -3.663 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.329 -2.297 -4.120 1.00 0.00 H new ATOM 0 HG13 ILE A 10 14.159 -1.817 -2.653 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.734 -0.932 -3.186 1.00 0.00 H new ATOM 0 HG22 ILE A 10 17.551 -1.750 -4.539 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.404 -0.427 -4.860 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.069 0.132 -3.722 1.00 0.00 H new ATOM 0 HD12 ILE A 10 14.837 0.329 -3.725 1.00 0.00 H new ATOM 0 HD13 ILE A 10 13.994 -0.159 -5.214 1.00 0.00 H new ATOM 202 N ILE A 11 16.735 -4.728 -5.786 1.00 0.00 N ATOM 203 CA ILE A 11 17.865 -5.530 -6.226 1.00 0.00 C ATOM 204 C ILE A 11 17.639 -5.970 -7.674 1.00 0.00 C ATOM 205 O ILE A 11 18.589 -6.089 -8.446 1.00 0.00 O ATOM 206 CB ILE A 11 18.106 -6.692 -5.260 1.00 0.00 C ATOM 207 CG1 ILE A 11 16.892 -7.622 -5.208 1.00 0.00 C ATOM 208 CG2 ILE A 11 18.494 -6.179 -3.872 1.00 0.00 C ATOM 209 CD1 ILE A 11 17.236 -8.932 -4.496 1.00 0.00 C ATOM 0 H ILE A 11 16.145 -5.172 -5.082 1.00 0.00 H new ATOM 0 HA ILE A 11 18.781 -4.939 -6.211 1.00 0.00 H new ATOM 0 HB ILE A 11 18.946 -7.278 -5.633 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.071 -7.126 -4.689 1.00 0.00 H new ATOM 0 HG13 ILE A 11 16.548 -7.833 -6.220 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.660 -7.025 -3.205 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.408 -5.589 -3.944 1.00 0.00 H new ATOM 0 HG23 ILE A 11 17.691 -5.557 -3.477 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.356 -9.575 -4.472 1.00 0.00 H new ATOM 0 HD12 ILE A 11 18.040 -9.437 -5.031 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.557 -8.719 -3.476 1.00 0.00 H new ATOM 221 N HIS A 12 16.375 -6.200 -7.998 1.00 0.00 N ATOM 222 CA HIS A 12 16.012 -6.625 -9.339 1.00 0.00 C ATOM 223 C HIS A 12 16.449 -5.563 -10.350 1.00 0.00 C ATOM 224 O HIS A 12 17.167 -5.864 -11.302 1.00 0.00 O ATOM 225 CB HIS A 12 14.518 -6.944 -9.423 1.00 0.00 C ATOM 226 CG HIS A 12 13.962 -6.917 -10.826 1.00 0.00 C ATOM 227 ND1 HIS A 12 13.092 -7.881 -11.307 1.00 0.00 N ATOM 228 CD2 HIS A 12 14.159 -6.033 -11.846 1.00 0.00 C ATOM 229 CE1 HIS A 12 12.788 -7.581 -12.561 1.00 0.00 C ATOM 230 NE2 HIS A 12 13.450 -6.436 -12.894 1.00 0.00 N ATOM 0 H HIS A 12 15.590 -6.100 -7.355 1.00 0.00 H new ATOM 0 HA HIS A 12 16.536 -7.549 -9.585 1.00 0.00 H new ATOM 0 HB2 HIS A 12 14.343 -7.930 -8.993 1.00 0.00 H new ATOM 0 HB3 HIS A 12 13.969 -6.228 -8.812 1.00 0.00 H new ATOM 0 HD1 HIS A 12 12.744 -8.685 -10.785 1.00 0.00 H new ATOM 0 HD2 HIS A 12 14.786 -5.154 -11.808 1.00 0.00 H new ATOM 0 HE1 HIS A 12 12.131 -8.145 -13.207 1.00 0.00 H new ATOM 239 N ILE A 13 15.997 -4.341 -10.108 1.00 0.00 N ATOM 240 CA ILE A 13 16.332 -3.232 -10.985 1.00 0.00 C ATOM 241 C ILE A 13 17.818 -3.302 -11.343 1.00 0.00 C ATOM 242 O ILE A 13 18.173 -3.459 -12.510 1.00 0.00 O ATOM 243 CB ILE A 13 15.914 -1.903 -10.353 1.00 0.00 C ATOM 244 CG1 ILE A 13 14.438 -1.929 -9.949 1.00 0.00 C ATOM 245 CG2 ILE A 13 16.234 -0.729 -11.281 1.00 0.00 C ATOM 246 CD1 ILE A 13 13.601 -1.043 -10.874 1.00 0.00 C ATOM 0 H ILE A 13 15.402 -4.095 -9.317 1.00 0.00 H new ATOM 0 HA ILE A 13 15.774 -3.303 -11.919 1.00 0.00 H new ATOM 0 HB ILE A 13 16.495 -1.760 -9.442 1.00 0.00 H new ATOM 0 HG12 ILE A 13 14.065 -2.953 -9.985 1.00 0.00 H new ATOM 0 HG13 ILE A 13 14.333 -1.587 -8.919 1.00 0.00 H new ATOM 0 HG21 ILE A 13 15.927 0.203 -10.807 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.306 -0.701 -11.476 1.00 0.00 H new ATOM 0 HG23 ILE A 13 15.697 -0.852 -12.222 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.556 -1.079 -10.565 1.00 0.00 H new ATOM 0 HD12 ILE A 13 13.961 -0.016 -10.817 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.689 -1.402 -11.899 1.00 0.00 H new ATOM 258 N ILE A 14 18.648 -3.181 -10.317 1.00 0.00 N ATOM 259 CA ILE A 14 20.087 -3.228 -10.509 1.00 0.00 C ATOM 260 C ILE A 14 20.448 -4.469 -11.327 1.00 0.00 C ATOM 261 O ILE A 14 21.261 -4.396 -12.248 1.00 0.00 O ATOM 262 CB ILE A 14 20.810 -3.148 -9.163 1.00 0.00 C ATOM 263 CG1 ILE A 14 20.124 -2.146 -8.231 1.00 0.00 C ATOM 264 CG2 ILE A 14 22.294 -2.829 -9.355 1.00 0.00 C ATOM 265 CD1 ILE A 14 19.543 -0.972 -9.021 1.00 0.00 C ATOM 0 H ILE A 14 18.351 -3.050 -9.350 1.00 0.00 H new ATOM 0 HA ILE A 14 20.423 -2.361 -11.078 1.00 0.00 H new ATOM 0 HB ILE A 14 20.751 -4.126 -8.685 1.00 0.00 H new ATOM 0 HG12 ILE A 14 19.329 -2.645 -7.677 1.00 0.00 H new ATOM 0 HG13 ILE A 14 20.841 -1.776 -7.498 1.00 0.00 H new ATOM 0 HG21 ILE A 14 22.784 -2.778 -8.383 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.759 -3.611 -9.955 1.00 0.00 H new ATOM 0 HG23 ILE A 14 22.397 -1.871 -9.864 1.00 0.00 H new ATOM 0 HD11 ILE A 14 19.061 -0.275 -8.335 1.00 0.00 H new ATOM 0 HD12 ILE A 14 20.344 -0.461 -9.555 1.00 0.00 H new ATOM 0 HD13 ILE A 14 18.809 -1.343 -9.737 1.00 0.00 H new ATOM 277 N LYS A 15 19.826 -5.581 -10.963 1.00 0.00 N ATOM 278 CA LYS A 15 20.071 -6.836 -11.652 1.00 0.00 C ATOM 279 C LYS A 15 19.398 -6.799 -13.025 1.00 0.00 C ATOM 280 O LYS A 15 19.630 -7.674 -13.858 1.00 0.00 O ATOM 281 CB LYS A 15 19.634 -8.018 -10.784 1.00 0.00 C ATOM 282 CG LYS A 15 20.837 -8.867 -10.367 1.00 0.00 C ATOM 283 CD LYS A 15 20.581 -9.558 -9.026 1.00 0.00 C ATOM 284 CE LYS A 15 20.819 -8.597 -7.860 1.00 0.00 C ATOM 285 NZ LYS A 15 20.562 -9.274 -6.569 1.00 0.00 N ATOM 0 H LYS A 15 19.152 -5.639 -10.199 1.00 0.00 H new ATOM 0 HA LYS A 15 21.138 -6.974 -11.824 1.00 0.00 H new ATOM 0 HB2 LYS A 15 19.118 -7.651 -9.897 1.00 0.00 H new ATOM 0 HB3 LYS A 15 18.923 -8.634 -11.334 1.00 0.00 H new ATOM 0 HG2 LYS A 15 21.042 -9.615 -11.133 1.00 0.00 H new ATOM 0 HG3 LYS A 15 21.723 -8.237 -10.292 1.00 0.00 H new ATOM 0 HD2 LYS A 15 19.556 -9.928 -8.993 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.236 -10.424 -8.928 1.00 0.00 H new ATOM 0 HE2 LYS A 15 21.845 -8.230 -7.887 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.167 -7.729 -7.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 20.695 -8.598 -5.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 19.586 -9.632 -6.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 21.224 -10.068 -6.456 1.00 0.00 H new ATOM 299 N LYS A 16 18.577 -5.777 -13.219 1.00 0.00 N ATOM 300 CA LYS A 16 17.869 -5.615 -14.477 1.00 0.00 C ATOM 301 C LYS A 16 18.381 -4.360 -15.187 1.00 0.00 C ATOM 302 O LYS A 16 18.499 -4.340 -16.412 1.00 0.00 O ATOM 303 CB LYS A 16 16.357 -5.616 -14.244 1.00 0.00 C ATOM 304 CG LYS A 16 15.681 -6.739 -15.034 1.00 0.00 C ATOM 305 CD LYS A 16 16.270 -6.851 -16.441 1.00 0.00 C ATOM 306 CE LYS A 16 15.174 -7.115 -17.475 1.00 0.00 C ATOM 307 NZ LYS A 16 15.125 -8.553 -17.824 1.00 0.00 N ATOM 0 H LYS A 16 18.387 -5.053 -12.526 1.00 0.00 H new ATOM 0 HA LYS A 16 18.067 -6.459 -15.138 1.00 0.00 H new ATOM 0 HB2 LYS A 16 16.149 -5.738 -13.181 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.939 -4.654 -14.542 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.806 -7.685 -14.507 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.610 -6.549 -15.098 1.00 0.00 H new ATOM 0 HD2 LYS A 16 16.798 -5.931 -16.692 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.003 -7.657 -16.469 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.209 -6.798 -17.080 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.361 -6.524 -18.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.376 -8.714 -18.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.041 -8.845 -18.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.924 -9.111 -16.970 1.00 0.00 H new ATOM 321 N TYR A 17 18.670 -3.343 -14.389 1.00 0.00 N ATOM 322 CA TYR A 17 19.167 -2.088 -14.926 1.00 0.00 C ATOM 323 C TYR A 17 20.688 -1.996 -14.789 1.00 0.00 C ATOM 324 O TYR A 17 21.279 -0.955 -15.071 1.00 0.00 O ATOM 325 CB TYR A 17 18.524 -0.985 -14.082 1.00 0.00 C ATOM 326 CG TYR A 17 17.408 -0.223 -14.800 1.00 0.00 C ATOM 327 CD1 TYR A 17 16.288 -0.896 -15.244 1.00 0.00 C ATOM 328 CD2 TYR A 17 17.522 1.137 -15.004 1.00 0.00 C ATOM 329 CE1 TYR A 17 15.238 -0.179 -15.920 1.00 0.00 C ATOM 330 CE2 TYR A 17 16.472 1.854 -15.680 1.00 0.00 C ATOM 331 CZ TYR A 17 15.382 1.161 -16.104 1.00 0.00 C ATOM 332 OH TYR A 17 14.390 1.838 -16.743 1.00 0.00 O ATOM 0 H TYR A 17 18.569 -3.363 -13.374 1.00 0.00 H new ATOM 0 HA TYR A 17 18.924 -2.001 -15.985 1.00 0.00 H new ATOM 0 HB2 TYR A 17 18.120 -1.427 -13.171 1.00 0.00 H new ATOM 0 HB3 TYR A 17 19.296 -0.278 -13.778 1.00 0.00 H new ATOM 0 HD1 TYR A 17 16.199 -1.960 -15.084 1.00 0.00 H new ATOM 0 HD2 TYR A 17 18.399 1.664 -14.657 1.00 0.00 H new ATOM 0 HE1 TYR A 17 14.356 -0.693 -16.273 1.00 0.00 H new ATOM 0 HE2 TYR A 17 16.549 2.918 -15.846 1.00 0.00 H new ATOM 0 HH TYR A 17 14.627 2.787 -16.803 1.00 0.00 H new ATOM 342 N GLY A 18 21.279 -3.100 -14.356 1.00 0.00 N ATOM 343 CA GLY A 18 22.720 -3.158 -14.179 1.00 0.00 C ATOM 344 C GLY A 18 23.434 -2.276 -15.205 1.00 0.00 C ATOM 345 O GLY A 18 23.993 -2.778 -16.179 1.00 0.00 O ATOM 0 H GLY A 18 20.786 -3.962 -14.122 1.00 0.00 H new ATOM 0 HA2 GLY A 18 22.980 -2.833 -13.171 1.00 0.00 H new ATOM 0 HA3 GLY A 18 23.061 -4.188 -14.280 1.00 0.00 H new