USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -6.32! C(o=-6.3!,f=-4.7!) 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 11.655 -0.035 2.910 1.00 0.00 N ATOM 81 CA ARG A 5 13.040 0.401 2.852 1.00 0.00 C ATOM 82 C ARG A 5 13.116 1.877 2.457 1.00 0.00 C ATOM 83 O ARG A 5 14.118 2.542 2.715 1.00 0.00 O ATOM 84 CB ARG A 5 13.838 -0.431 1.846 1.00 0.00 C ATOM 85 CG ARG A 5 15.283 -0.618 2.313 1.00 0.00 C ATOM 86 CD ARG A 5 15.999 0.729 2.434 1.00 0.00 C ATOM 87 NE ARG A 5 17.464 0.532 2.359 1.00 0.00 N ATOM 88 CZ ARG A 5 18.137 0.333 1.217 1.00 0.00 C ATOM 89 NH1 ARG A 5 17.482 0.303 0.049 1.00 0.00 N ATOM 90 NH2 ARG A 5 19.466 0.164 1.244 1.00 0.00 N ATOM 0 HA ARG A 5 13.472 0.264 3.843 1.00 0.00 H new ATOM 0 HB2 ARG A 5 13.365 -1.404 1.717 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.827 0.060 0.873 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.294 -1.128 3.276 1.00 0.00 H new ATOM 0 HG3 ARG A 5 15.817 -1.256 1.609 1.00 0.00 H new ATOM 0 HD2 ARG A 5 15.672 1.397 1.637 1.00 0.00 H new ATOM 0 HD3 ARG A 5 15.736 1.207 3.378 1.00 0.00 H new ATOM 0 HE ARG A 5 17.994 0.549 3.230 1.00 0.00 H new ATOM 0 HH11 ARG A 5 16.470 0.432 0.028 1.00 0.00 H new ATOM 0 HH12 ARG A 5 17.995 0.152 -0.820 1.00 0.00 H new ATOM 0 HH21 ARG A 5 19.965 0.187 2.133 1.00 0.00 H new ATOM 0 HH22 ARG A 5 19.979 0.013 0.375 1.00 0.00 H new ATOM 104 N ILE A 6 12.043 2.346 1.838 1.00 0.00 N ATOM 105 CA ILE A 6 11.975 3.732 1.404 1.00 0.00 C ATOM 106 C ILE A 6 12.754 4.608 2.388 1.00 0.00 C ATOM 107 O ILE A 6 13.376 5.591 1.990 1.00 0.00 O ATOM 108 CB ILE A 6 10.519 4.163 1.215 1.00 0.00 C ATOM 109 CG1 ILE A 6 9.858 3.381 0.079 1.00 0.00 C ATOM 110 CG2 ILE A 6 10.419 5.675 1.005 1.00 0.00 C ATOM 111 CD1 ILE A 6 8.664 4.148 -0.492 1.00 0.00 C ATOM 0 H ILE A 6 11.213 1.792 1.626 1.00 0.00 H new ATOM 0 HA ILE A 6 12.447 3.850 0.429 1.00 0.00 H new ATOM 0 HB ILE A 6 9.971 3.927 2.128 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.586 3.194 -0.710 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.529 2.409 0.445 1.00 0.00 H new ATOM 0 HG21 ILE A 6 9.374 5.956 0.873 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.826 6.191 1.875 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.985 5.957 0.117 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.212 3.570 -1.298 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.927 4.312 0.294 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.001 5.109 -0.880 1.00 0.00 H new ATOM 123 N THR A 7 12.693 4.219 3.653 1.00 0.00 N ATOM 124 CA THR A 7 13.385 4.957 4.696 1.00 0.00 C ATOM 125 C THR A 7 14.716 5.500 4.172 1.00 0.00 C ATOM 126 O THR A 7 15.149 6.581 4.570 1.00 0.00 O ATOM 127 CB THR A 7 13.539 4.033 5.906 1.00 0.00 C ATOM 128 OG1 THR A 7 12.510 4.453 6.797 1.00 0.00 O ATOM 129 CG2 THR A 7 14.833 4.294 6.681 1.00 0.00 C ATOM 0 H THR A 7 12.175 3.403 3.979 1.00 0.00 H new ATOM 0 HA THR A 7 12.814 5.832 5.007 1.00 0.00 H new ATOM 0 HB THR A 7 13.517 2.995 5.575 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.536 3.905 7.609 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.893 3.612 7.529 1.00 0.00 H new ATOM 0 HG22 THR A 7 15.689 4.133 6.025 1.00 0.00 H new ATOM 0 HG23 THR A 7 14.840 5.323 7.041 1.00 0.00 H new ATOM 137 N ARG A 8 15.327 4.726 3.288 1.00 0.00 N ATOM 138 CA ARG A 8 16.600 5.116 2.705 1.00 0.00 C ATOM 139 C ARG A 8 16.428 6.367 1.842 1.00 0.00 C ATOM 140 O ARG A 8 17.183 7.328 1.979 1.00 0.00 O ATOM 141 CB ARG A 8 17.181 3.990 1.848 1.00 0.00 C ATOM 142 CG ARG A 8 18.481 4.431 1.172 1.00 0.00 C ATOM 143 CD ARG A 8 19.673 3.631 1.701 1.00 0.00 C ATOM 144 NE ARG A 8 19.738 3.736 3.176 1.00 0.00 N ATOM 145 CZ ARG A 8 20.829 3.453 3.902 1.00 0.00 C ATOM 146 NH1 ARG A 8 21.952 3.048 3.293 1.00 0.00 N ATOM 147 NH2 ARG A 8 20.796 3.577 5.235 1.00 0.00 N ATOM 0 H ARG A 8 14.965 3.830 2.961 1.00 0.00 H new ATOM 0 HA ARG A 8 17.288 5.327 3.523 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.369 3.115 2.470 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.456 3.693 1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 8 18.398 4.296 0.094 1.00 0.00 H new ATOM 0 HG3 ARG A 8 18.645 5.494 1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 8 19.580 2.586 1.406 1.00 0.00 H new ATOM 0 HD3 ARG A 8 20.597 4.005 1.260 1.00 0.00 H new ATOM 0 HE ARG A 8 18.901 4.043 3.671 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.976 2.955 2.278 1.00 0.00 H new ATOM 0 HH12 ARG A 8 22.782 2.833 3.845 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.941 3.887 5.697 1.00 0.00 H new ATOM 0 HH22 ARG A 8 21.626 3.362 5.788 1.00 0.00 H new ATOM 161 N LYS A 9 15.429 6.315 0.973 1.00 0.00 N ATOM 162 CA LYS A 9 15.148 7.432 0.088 1.00 0.00 C ATOM 163 C LYS A 9 14.725 8.644 0.921 1.00 0.00 C ATOM 164 O LYS A 9 14.977 9.785 0.537 1.00 0.00 O ATOM 165 CB LYS A 9 14.124 7.029 -0.975 1.00 0.00 C ATOM 166 CG LYS A 9 14.799 6.293 -2.135 1.00 0.00 C ATOM 167 CD LYS A 9 14.317 6.835 -3.482 1.00 0.00 C ATOM 168 CE LYS A 9 15.443 7.569 -4.213 1.00 0.00 C ATOM 169 NZ LYS A 9 14.903 8.346 -5.351 1.00 0.00 N ATOM 0 H LYS A 9 14.804 5.516 0.863 1.00 0.00 H new ATOM 0 HA LYS A 9 16.046 7.719 -0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.363 6.390 -0.528 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.615 7.917 -1.350 1.00 0.00 H new ATOM 0 HG2 LYS A 9 15.881 6.404 -2.060 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.582 5.227 -2.069 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.953 6.014 -4.099 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.478 7.513 -3.326 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.959 8.236 -3.522 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.180 6.851 -4.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.681 8.838 -5.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.431 7.702 -6.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.217 9.045 -5.000 1.00 0.00 H new ATOM 183 N ILE A 10 14.089 8.354 2.047 1.00 0.00 N ATOM 184 CA ILE A 10 13.629 9.406 2.938 1.00 0.00 C ATOM 185 C ILE A 10 14.824 10.250 3.384 1.00 0.00 C ATOM 186 O ILE A 10 14.792 11.476 3.290 1.00 0.00 O ATOM 187 CB ILE A 10 12.828 8.812 4.098 1.00 0.00 C ATOM 188 CG1 ILE A 10 11.749 7.855 3.587 1.00 0.00 C ATOM 189 CG2 ILE A 10 12.244 9.916 4.983 1.00 0.00 C ATOM 190 CD1 ILE A 10 10.466 8.612 3.238 1.00 0.00 C ATOM 0 H ILE A 10 13.882 7.406 2.362 1.00 0.00 H new ATOM 0 HA ILE A 10 12.944 10.075 2.417 1.00 0.00 H new ATOM 0 HB ILE A 10 13.508 8.228 4.718 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.114 7.326 2.707 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.536 7.102 4.346 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.679 9.467 5.800 1.00 0.00 H new ATOM 0 HG22 ILE A 10 13.053 10.521 5.391 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.583 10.547 4.389 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.715 7.909 2.877 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.090 9.120 4.126 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.677 9.347 2.461 1.00 0.00 H new ATOM 202 N ILE A 11 15.851 9.560 3.859 1.00 0.00 N ATOM 203 CA ILE A 11 17.054 10.232 4.320 1.00 0.00 C ATOM 204 C ILE A 11 17.785 10.839 3.121 1.00 0.00 C ATOM 205 O ILE A 11 18.403 11.896 3.236 1.00 0.00 O ATOM 206 CB ILE A 11 17.918 9.276 5.146 1.00 0.00 C ATOM 207 CG1 ILE A 11 18.364 8.077 4.309 1.00 0.00 C ATOM 208 CG2 ILE A 11 17.191 8.846 6.422 1.00 0.00 C ATOM 209 CD1 ILE A 11 19.468 7.292 5.020 1.00 0.00 C ATOM 0 H ILE A 11 15.875 8.543 3.934 1.00 0.00 H new ATOM 0 HA ILE A 11 16.799 11.054 4.989 1.00 0.00 H new ATOM 0 HB ILE A 11 18.819 9.807 5.451 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.512 7.424 4.120 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.724 8.420 3.339 1.00 0.00 H new ATOM 0 HG21 ILE A 11 17.826 8.167 6.991 1.00 0.00 H new ATOM 0 HG22 ILE A 11 16.966 9.725 7.026 1.00 0.00 H new ATOM 0 HG23 ILE A 11 16.263 8.339 6.159 1.00 0.00 H new ATOM 0 HD11 ILE A 11 19.767 6.445 4.403 1.00 0.00 H new ATOM 0 HD12 ILE A 11 20.328 7.942 5.185 1.00 0.00 H new ATOM 0 HD13 ILE A 11 19.097 6.930 5.979 1.00 0.00 H new ATOM 221 N HIS A 12 17.690 10.144 1.996 1.00 0.00 N ATOM 222 CA HIS A 12 18.335 10.602 0.777 1.00 0.00 C ATOM 223 C HIS A 12 17.799 11.985 0.402 1.00 0.00 C ATOM 224 O HIS A 12 18.572 12.919 0.194 1.00 0.00 O ATOM 225 CB HIS A 12 18.166 9.576 -0.345 1.00 0.00 C ATOM 226 CG HIS A 12 18.341 10.148 -1.732 1.00 0.00 C ATOM 227 ND1 HIS A 12 19.063 9.505 -2.722 1.00 0.00 N ATOM 228 CD2 HIS A 12 17.879 11.307 -2.282 1.00 0.00 C ATOM 229 CE1 HIS A 12 19.032 10.253 -3.815 1.00 0.00 C ATOM 230 NE2 HIS A 12 18.298 11.370 -3.540 1.00 0.00 N ATOM 0 H HIS A 12 17.176 9.268 1.904 1.00 0.00 H new ATOM 0 HA HIS A 12 19.408 10.699 0.943 1.00 0.00 H new ATOM 0 HB2 HIS A 12 18.888 8.773 -0.201 1.00 0.00 H new ATOM 0 HB3 HIS A 12 17.174 9.130 -0.269 1.00 0.00 H new ATOM 0 HD1 HIS A 12 19.538 8.608 -2.626 1.00 0.00 H new ATOM 0 HD2 HIS A 12 17.275 12.048 -1.780 1.00 0.00 H new ATOM 0 HE1 HIS A 12 19.504 10.020 -4.758 1.00 0.00 H new ATOM 239 N ILE A 13 16.479 12.072 0.325 1.00 0.00 N ATOM 240 CA ILE A 13 15.830 13.325 -0.022 1.00 0.00 C ATOM 241 C ILE A 13 16.546 14.478 0.685 1.00 0.00 C ATOM 242 O ILE A 13 17.163 15.321 0.037 1.00 0.00 O ATOM 243 CB ILE A 13 14.332 13.255 0.280 1.00 0.00 C ATOM 244 CG1 ILE A 13 13.688 12.055 -0.418 1.00 0.00 C ATOM 245 CG2 ILE A 13 13.637 14.569 -0.083 1.00 0.00 C ATOM 246 CD1 ILE A 13 12.785 12.508 -1.567 1.00 0.00 C ATOM 0 H ILE A 13 15.841 11.295 0.497 1.00 0.00 H new ATOM 0 HA ILE A 13 15.907 13.509 -1.094 1.00 0.00 H new ATOM 0 HB ILE A 13 14.206 13.110 1.353 1.00 0.00 H new ATOM 0 HG12 ILE A 13 14.465 11.393 -0.801 1.00 0.00 H new ATOM 0 HG13 ILE A 13 13.105 11.481 0.302 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.573 14.492 0.142 1.00 0.00 H new ATOM 0 HG22 ILE A 13 14.072 15.383 0.497 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.770 14.769 -1.146 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.340 11.636 -2.046 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.995 13.150 -1.178 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.375 13.061 -2.297 1.00 0.00 H new ATOM 258 N ILE A 14 16.439 14.477 2.006 1.00 0.00 N ATOM 259 CA ILE A 14 17.069 15.513 2.808 1.00 0.00 C ATOM 260 C ILE A 14 18.511 15.710 2.337 1.00 0.00 C ATOM 261 O ILE A 14 18.910 16.823 1.999 1.00 0.00 O ATOM 262 CB ILE A 14 16.948 15.184 4.298 1.00 0.00 C ATOM 263 CG1 ILE A 14 15.537 14.701 4.639 1.00 0.00 C ATOM 264 CG2 ILE A 14 17.369 16.377 5.158 1.00 0.00 C ATOM 265 CD1 ILE A 14 15.468 14.181 6.077 1.00 0.00 C ATOM 0 H ILE A 14 15.926 13.776 2.541 1.00 0.00 H new ATOM 0 HA ILE A 14 16.556 16.465 2.672 1.00 0.00 H new ATOM 0 HB ILE A 14 17.632 14.366 4.525 1.00 0.00 H new ATOM 0 HG12 ILE A 14 14.828 15.518 4.510 1.00 0.00 H new ATOM 0 HG13 ILE A 14 15.242 13.911 3.948 1.00 0.00 H new ATOM 0 HG21 ILE A 14 17.274 16.117 6.212 1.00 0.00 H new ATOM 0 HG22 ILE A 14 18.405 16.635 4.940 1.00 0.00 H new ATOM 0 HG23 ILE A 14 16.728 17.230 4.935 1.00 0.00 H new ATOM 0 HD11 ILE A 14 14.454 13.844 6.294 1.00 0.00 H new ATOM 0 HD12 ILE A 14 16.161 13.348 6.196 1.00 0.00 H new ATOM 0 HD13 ILE A 14 15.740 14.980 6.766 1.00 0.00 H new ATOM 277 N LYS A 15 19.254 14.613 2.331 1.00 0.00 N ATOM 278 CA LYS A 15 20.643 14.651 1.908 1.00 0.00 C ATOM 279 C LYS A 15 20.716 15.136 0.459 1.00 0.00 C ATOM 280 O LYS A 15 21.785 15.514 -0.020 1.00 0.00 O ATOM 281 CB LYS A 15 21.311 13.294 2.137 1.00 0.00 C ATOM 282 CG LYS A 15 22.467 13.413 3.132 1.00 0.00 C ATOM 283 CD LYS A 15 22.674 12.102 3.892 1.00 0.00 C ATOM 284 CE LYS A 15 21.622 11.933 4.990 1.00 0.00 C ATOM 285 NZ LYS A 15 21.823 10.654 5.708 1.00 0.00 N ATOM 0 H LYS A 15 18.919 13.692 2.613 1.00 0.00 H new ATOM 0 HA LYS A 15 21.206 15.362 2.512 1.00 0.00 H new ATOM 0 HB2 LYS A 15 20.576 12.581 2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.681 12.902 1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 15 23.382 13.678 2.602 1.00 0.00 H new ATOM 0 HG3 LYS A 15 22.263 14.218 3.838 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.619 11.263 3.198 1.00 0.00 H new ATOM 0 HD3 LYS A 15 23.671 12.086 4.333 1.00 0.00 H new ATOM 0 HE2 LYS A 15 21.684 12.765 5.692 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.624 11.958 4.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.101 10.555 6.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.741 9.863 5.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 22.768 10.644 6.142 1.00 0.00 H new ATOM 299 N LYS A 16 19.567 15.108 -0.200 1.00 0.00 N ATOM 300 CA LYS A 16 19.488 15.540 -1.585 1.00 0.00 C ATOM 301 C LYS A 16 18.705 16.852 -1.662 1.00 0.00 C ATOM 302 O LYS A 16 19.039 17.733 -2.453 1.00 0.00 O ATOM 303 CB LYS A 16 18.909 14.427 -2.461 1.00 0.00 C ATOM 304 CG LYS A 16 19.861 14.081 -3.608 1.00 0.00 C ATOM 305 CD LYS A 16 20.488 15.344 -4.200 1.00 0.00 C ATOM 306 CE LYS A 16 20.600 15.239 -5.722 1.00 0.00 C ATOM 307 NZ LYS A 16 21.360 16.387 -6.267 1.00 0.00 N ATOM 0 H LYS A 16 18.683 14.793 0.200 1.00 0.00 H new ATOM 0 HA LYS A 16 20.485 15.739 -1.979 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.727 13.540 -1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.946 14.741 -2.865 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.646 13.417 -3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 16 19.319 13.541 -4.385 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.885 16.212 -3.935 1.00 0.00 H new ATOM 0 HD3 LYS A 16 21.477 15.500 -3.769 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.095 14.306 -5.993 1.00 0.00 H new ATOM 0 HE3 LYS A 16 19.604 15.211 -6.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 21.426 16.300 -7.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 20.872 17.273 -6.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 22.316 16.396 -5.858 1.00 0.00 H new ATOM 321 N TYR A 17 17.678 16.941 -0.829 1.00 0.00 N ATOM 322 CA TYR A 17 16.845 18.131 -0.793 1.00 0.00 C ATOM 323 C TYR A 17 17.258 19.055 0.354 1.00 0.00 C ATOM 324 O TYR A 17 16.529 19.983 0.702 1.00 0.00 O ATOM 325 CB TYR A 17 15.417 17.639 -0.546 1.00 0.00 C ATOM 326 CG TYR A 17 14.505 17.735 -1.771 1.00 0.00 C ATOM 327 CD1 TYR A 17 14.811 17.026 -2.916 1.00 0.00 C ATOM 328 CD2 TYR A 17 13.378 18.530 -1.732 1.00 0.00 C ATOM 329 CE1 TYR A 17 13.953 17.117 -4.069 1.00 0.00 C ATOM 330 CE2 TYR A 17 12.520 18.621 -2.885 1.00 0.00 C ATOM 331 CZ TYR A 17 12.850 17.910 -3.996 1.00 0.00 C ATOM 332 OH TYR A 17 12.039 17.995 -5.085 1.00 0.00 O ATOM 0 H TYR A 17 17.404 16.209 -0.174 1.00 0.00 H new ATOM 0 HA TYR A 17 16.939 18.693 -1.722 1.00 0.00 H new ATOM 0 HB2 TYR A 17 15.454 16.602 -0.213 1.00 0.00 H new ATOM 0 HB3 TYR A 17 14.979 18.219 0.266 1.00 0.00 H new ATOM 0 HD1 TYR A 17 15.693 16.404 -2.947 1.00 0.00 H new ATOM 0 HD2 TYR A 17 13.139 19.084 -0.836 1.00 0.00 H new ATOM 0 HE1 TYR A 17 14.180 16.568 -4.971 1.00 0.00 H new ATOM 0 HE2 TYR A 17 11.635 19.240 -2.868 1.00 0.00 H new ATOM 0 HH TYR A 17 11.290 18.596 -4.889 1.00 0.00 H new ATOM 342 N GLY A 18 18.426 18.769 0.911 1.00 0.00 N ATOM 343 CA GLY A 18 18.945 19.562 2.011 1.00 0.00 C ATOM 344 C GLY A 18 18.510 21.024 1.887 1.00 0.00 C ATOM 345 O GLY A 18 19.059 21.898 2.556 1.00 0.00 O ATOM 0 H GLY A 18 19.028 17.998 0.620 1.00 0.00 H new ATOM 0 HA2 GLY A 18 18.591 19.153 2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.033 19.503 2.025 1.00 0.00 H new