USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 138 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -1.7 K(o=-1.7,f=-0.31) 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 104 N ILE A 6 -0.142 2.382 -8.339 1.00 0.00 N ATOM 105 CA ILE A 6 0.684 2.081 -9.496 1.00 0.00 C ATOM 106 C ILE A 6 -0.131 2.303 -10.771 1.00 0.00 C ATOM 107 O ILE A 6 0.310 3.006 -11.679 1.00 0.00 O ATOM 108 CB ILE A 6 1.275 0.674 -9.381 1.00 0.00 C ATOM 109 CG1 ILE A 6 2.053 0.511 -8.074 1.00 0.00 C ATOM 110 CG2 ILE A 6 2.131 0.337 -10.604 1.00 0.00 C ATOM 111 CD1 ILE A 6 3.020 -0.672 -8.156 1.00 0.00 C ATOM 0 HA ILE A 6 1.537 2.758 -9.541 1.00 0.00 H new ATOM 0 HB ILE A 6 0.453 -0.041 -9.357 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.608 1.425 -7.860 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.357 0.360 -7.249 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.539 -0.668 -10.497 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.516 0.385 -11.503 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.948 1.054 -10.685 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.561 -0.766 -7.214 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.460 -1.588 -8.346 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.730 -0.506 -8.967 1.00 0.00 H new ATOM 123 N ILE A 7 -1.305 1.691 -10.799 1.00 0.00 N ATOM 124 CA ILE A 7 -2.186 1.814 -11.948 1.00 0.00 C ATOM 125 C ILE A 7 -2.251 3.280 -12.382 1.00 0.00 C ATOM 126 O ILE A 7 -2.451 3.575 -13.559 1.00 0.00 O ATOM 127 CB ILE A 7 -3.555 1.202 -11.642 1.00 0.00 C ATOM 128 CG1 ILE A 7 -4.073 0.394 -12.834 1.00 0.00 C ATOM 129 CG2 ILE A 7 -4.550 2.278 -11.202 1.00 0.00 C ATOM 130 CD1 ILE A 7 -3.863 1.154 -14.145 1.00 0.00 C ATOM 0 H ILE A 7 -1.667 1.108 -10.044 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.791 1.249 -12.792 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.441 0.509 -10.809 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.557 -0.565 -12.879 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.133 0.180 -12.700 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.515 1.817 -10.991 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.179 2.771 -10.304 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.666 3.014 -11.998 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.240 0.557 -14.976 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.400 2.102 -14.106 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.800 1.345 -14.289 1.00 0.00 H new ATOM 142 N ARG A 8 -2.078 4.160 -11.407 1.00 0.00 N ATOM 143 CA ARG A 8 -2.115 5.588 -11.673 1.00 0.00 C ATOM 144 C ARG A 8 -0.700 6.120 -11.909 1.00 0.00 C ATOM 145 O ARG A 8 -0.526 7.227 -12.417 1.00 0.00 O ATOM 146 CB ARG A 8 -2.751 6.349 -10.508 1.00 0.00 C ATOM 147 CG ARG A 8 -3.426 5.388 -9.528 1.00 0.00 C ATOM 148 CD ARG A 8 -4.298 6.148 -8.527 1.00 0.00 C ATOM 149 NE ARG A 8 -5.047 5.193 -7.680 1.00 0.00 N ATOM 150 CZ ARG A 8 -6.115 5.522 -6.940 1.00 0.00 C ATOM 151 NH1 ARG A 8 -6.566 6.783 -6.938 1.00 0.00 N ATOM 152 NH2 ARG A 8 -6.731 4.589 -6.202 1.00 0.00 N ATOM 0 H ARG A 8 -1.912 3.912 -10.432 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.719 5.744 -12.567 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.988 6.928 -9.988 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.485 7.059 -10.890 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.037 4.672 -10.078 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.668 4.816 -8.994 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.675 6.789 -7.903 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.993 6.798 -9.058 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.731 4.224 -7.658 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.097 7.493 -7.500 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.379 7.033 -6.375 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.387 3.629 -6.203 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.544 4.839 -5.639 1.00 0.00 H new ATOM 166 N LYS A 9 0.275 5.308 -11.528 1.00 0.00 N ATOM 167 CA LYS A 9 1.669 5.683 -11.693 1.00 0.00 C ATOM 168 C LYS A 9 2.011 5.720 -13.183 1.00 0.00 C ATOM 169 O LYS A 9 2.895 6.465 -13.603 1.00 0.00 O ATOM 170 CB LYS A 9 2.573 4.755 -10.878 1.00 0.00 C ATOM 171 CG LYS A 9 2.588 5.162 -9.403 1.00 0.00 C ATOM 172 CD LYS A 9 3.947 4.863 -8.766 1.00 0.00 C ATOM 173 CE LYS A 9 4.278 3.371 -8.854 1.00 0.00 C ATOM 174 NZ LYS A 9 5.725 3.175 -9.094 1.00 0.00 N ATOM 0 H LYS A 9 0.127 4.392 -11.105 1.00 0.00 H new ATOM 0 HA LYS A 9 1.842 6.685 -11.301 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.224 3.727 -10.972 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.587 4.785 -11.278 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.366 6.225 -9.313 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.805 4.627 -8.866 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.723 5.441 -9.268 1.00 0.00 H new ATOM 0 HD3 LYS A 9 3.940 5.177 -7.722 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.986 2.872 -7.930 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.704 2.912 -9.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.933 2.158 -9.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.994 3.634 -9.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.267 3.596 -8.312 1.00 0.00 H new ATOM 188 N ILE A 10 1.291 4.907 -13.943 1.00 0.00 N ATOM 189 CA ILE A 10 1.507 4.838 -15.379 1.00 0.00 C ATOM 190 C ILE A 10 1.246 6.214 -15.996 1.00 0.00 C ATOM 191 O ILE A 10 2.134 6.800 -16.613 1.00 0.00 O ATOM 192 CB ILE A 10 0.666 3.718 -15.994 1.00 0.00 C ATOM 193 CG1 ILE A 10 -0.756 3.727 -15.429 1.00 0.00 C ATOM 194 CG2 ILE A 10 1.345 2.359 -15.813 1.00 0.00 C ATOM 195 CD1 ILE A 10 -1.782 3.999 -16.531 1.00 0.00 C ATOM 0 H ILE A 10 0.558 4.291 -13.592 1.00 0.00 H new ATOM 0 HA ILE A 10 2.544 4.582 -15.597 1.00 0.00 H new ATOM 0 HB ILE A 10 0.589 3.899 -17.066 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.970 2.768 -14.957 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.838 4.489 -14.654 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.726 1.581 -16.259 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.320 2.371 -16.301 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.474 2.155 -14.750 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.784 4.000 -16.103 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.580 4.969 -16.985 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.713 3.222 -17.292 1.00 0.00 H new ATOM 207 N ILE A 11 0.023 6.688 -15.809 1.00 0.00 N ATOM 208 CA ILE A 11 -0.366 7.984 -16.340 1.00 0.00 C ATOM 209 C ILE A 11 0.517 9.069 -15.722 1.00 0.00 C ATOM 210 O ILE A 11 0.509 10.213 -16.175 1.00 0.00 O ATOM 211 CB ILE A 11 -1.864 8.219 -16.134 1.00 0.00 C ATOM 212 CG1 ILE A 11 -2.362 9.375 -17.004 1.00 0.00 C ATOM 213 CG2 ILE A 11 -2.187 8.434 -14.654 1.00 0.00 C ATOM 214 CD1 ILE A 11 -2.569 8.922 -18.451 1.00 0.00 C ATOM 0 H ILE A 11 -0.711 6.198 -15.298 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.206 8.018 -17.418 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.398 7.323 -16.453 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.299 9.760 -16.602 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.643 10.193 -16.975 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.258 8.599 -14.536 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.890 7.553 -14.085 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.643 9.304 -14.286 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.923 9.762 -19.048 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.625 8.560 -18.858 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.307 8.120 -18.479 1.00 0.00 H new ATOM 226 N HIS A 12 1.258 8.673 -14.698 1.00 0.00 N ATOM 227 CA HIS A 12 2.145 9.599 -14.013 1.00 0.00 C ATOM 228 C HIS A 12 3.553 9.489 -14.602 1.00 0.00 C ATOM 229 O HIS A 12 4.090 10.466 -15.122 1.00 0.00 O ATOM 230 CB HIS A 12 2.114 9.364 -12.502 1.00 0.00 C ATOM 231 CG HIS A 12 2.975 10.322 -11.714 1.00 0.00 C ATOM 232 ND1 HIS A 12 2.495 11.051 -10.640 1.00 0.00 N ATOM 233 CD2 HIS A 12 4.289 10.661 -11.854 1.00 0.00 C ATOM 234 CE1 HIS A 12 3.484 11.794 -10.164 1.00 0.00 C ATOM 235 NE2 HIS A 12 4.595 11.551 -10.918 1.00 0.00 N ATOM 0 H HIS A 12 1.263 7.723 -14.326 1.00 0.00 H new ATOM 0 HA HIS A 12 1.801 10.622 -14.169 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.085 9.445 -12.153 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.441 8.345 -12.296 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.966 10.271 -12.600 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.421 12.473 -9.326 1.00 0.00 H new ATOM 0 HE2 HIS A 12 5.510 11.982 -10.784 1.00 0.00 H new ATOM 244 N ILE A 13 4.111 8.292 -14.499 1.00 0.00 N ATOM 245 CA ILE A 13 5.446 8.042 -15.014 1.00 0.00 C ATOM 246 C ILE A 13 5.508 8.462 -16.484 1.00 0.00 C ATOM 247 O ILE A 13 6.477 9.086 -16.915 1.00 0.00 O ATOM 248 CB ILE A 13 5.850 6.586 -14.774 1.00 0.00 C ATOM 249 CG1 ILE A 13 5.958 6.287 -13.277 1.00 0.00 C ATOM 250 CG2 ILE A 13 7.140 6.244 -15.521 1.00 0.00 C ATOM 251 CD1 ILE A 13 6.215 7.567 -12.479 1.00 0.00 C ATOM 0 H ILE A 13 3.663 7.484 -14.066 1.00 0.00 H new ATOM 0 HA ILE A 13 6.179 8.645 -14.478 1.00 0.00 H new ATOM 0 HB ILE A 13 5.066 5.944 -15.175 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.039 5.816 -12.929 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.766 5.577 -13.102 1.00 0.00 H new ATOM 0 HG21 ILE A 13 7.404 5.203 -15.333 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.992 6.393 -16.590 1.00 0.00 H new ATOM 0 HG23 ILE A 13 7.945 6.891 -15.173 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.287 7.326 -11.418 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.148 8.022 -12.812 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.393 8.265 -12.637 1.00 0.00 H new ATOM 263 N ILE A 14 4.462 8.104 -17.213 1.00 0.00 N ATOM 264 CA ILE A 14 4.385 8.436 -18.626 1.00 0.00 C ATOM 265 C ILE A 14 4.335 9.957 -18.786 1.00 0.00 C ATOM 266 O ILE A 14 5.003 10.516 -19.654 1.00 0.00 O ATOM 267 CB ILE A 14 3.210 7.710 -19.284 1.00 0.00 C ATOM 268 CG1 ILE A 14 3.366 6.192 -19.162 1.00 0.00 C ATOM 269 CG2 ILE A 14 3.036 8.153 -20.738 1.00 0.00 C ATOM 270 CD1 ILE A 14 4.469 5.678 -20.089 1.00 0.00 C ATOM 0 H ILE A 14 3.660 7.587 -16.852 1.00 0.00 H new ATOM 0 HA ILE A 14 5.277 8.089 -19.148 1.00 0.00 H new ATOM 0 HB ILE A 14 2.298 7.984 -18.753 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.601 5.929 -18.131 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.423 5.705 -19.408 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.194 7.622 -21.182 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.846 9.226 -20.771 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.943 7.928 -21.298 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.559 4.597 -19.983 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.219 5.922 -21.122 1.00 0.00 H new ATOM 0 HD13 ILE A 14 5.416 6.149 -19.824 1.00 0.00 H new ATOM 282 N LYS A 15 3.536 10.583 -17.934 1.00 0.00 N ATOM 283 CA LYS A 15 3.390 12.029 -17.970 1.00 0.00 C ATOM 284 C LYS A 15 4.665 12.679 -17.429 1.00 0.00 C ATOM 285 O LYS A 15 5.211 13.592 -18.048 1.00 0.00 O ATOM 286 CB LYS A 15 2.121 12.457 -17.232 1.00 0.00 C ATOM 287 CG LYS A 15 1.043 12.917 -18.216 1.00 0.00 C ATOM 288 CD LYS A 15 0.583 14.341 -17.899 1.00 0.00 C ATOM 289 CE LYS A 15 0.330 15.134 -19.183 1.00 0.00 C ATOM 290 NZ LYS A 15 -0.111 16.510 -18.865 1.00 0.00 N ATOM 0 H LYS A 15 2.983 10.116 -17.215 1.00 0.00 H new ATOM 0 HA LYS A 15 3.266 12.375 -18.996 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.744 11.625 -16.637 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.354 13.265 -16.539 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.432 12.875 -19.233 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.192 12.238 -18.172 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.328 14.308 -17.302 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.339 14.846 -17.298 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.240 15.167 -19.782 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.429 14.632 -19.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.278 17.034 -19.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.991 16.473 -18.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.626 16.991 -18.311 1.00 0.00 H new ATOM 304 N LYS A 16 5.103 12.184 -16.281 1.00 0.00 N ATOM 305 CA LYS A 16 6.303 12.706 -15.650 1.00 0.00 C ATOM 306 C LYS A 16 7.531 12.232 -16.430 1.00 0.00 C ATOM 307 O LYS A 16 8.391 13.035 -16.788 1.00 0.00 O ATOM 308 CB LYS A 16 6.335 12.332 -14.166 1.00 0.00 C ATOM 309 CG LYS A 16 6.976 13.444 -13.334 1.00 0.00 C ATOM 310 CD LYS A 16 8.173 14.056 -14.065 1.00 0.00 C ATOM 311 CE LYS A 16 9.118 14.751 -13.084 1.00 0.00 C ATOM 312 NZ LYS A 16 8.707 16.158 -12.877 1.00 0.00 N ATOM 0 H LYS A 16 4.648 11.427 -15.771 1.00 0.00 H new ATOM 0 HA LYS A 16 6.306 13.796 -15.680 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.321 12.147 -13.812 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.893 11.405 -14.033 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.238 14.219 -13.126 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.298 13.044 -12.373 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.712 13.277 -14.604 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.822 14.773 -14.807 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.116 14.222 -12.131 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.138 14.716 -13.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.359 16.615 -12.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.731 16.664 -13.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.741 16.184 -12.492 1.00 0.00 H new ATOM 326 N TYR A 17 7.574 10.930 -16.670 1.00 0.00 N ATOM 327 CA TYR A 17 8.682 10.340 -17.401 1.00 0.00 C ATOM 328 C TYR A 17 8.310 10.106 -18.867 1.00 0.00 C ATOM 329 O TYR A 17 8.736 10.854 -19.746 1.00 0.00 O ATOM 330 CB TYR A 17 8.955 8.990 -16.735 1.00 0.00 C ATOM 331 CG TYR A 17 10.367 8.851 -16.164 1.00 0.00 C ATOM 332 CD1 TYR A 17 11.464 9.051 -16.979 1.00 0.00 C ATOM 333 CD2 TYR A 17 10.546 8.527 -14.835 1.00 0.00 C ATOM 334 CE1 TYR A 17 12.793 8.921 -16.442 1.00 0.00 C ATOM 335 CE2 TYR A 17 11.875 8.397 -14.298 1.00 0.00 C ATOM 336 CZ TYR A 17 12.933 8.600 -15.128 1.00 0.00 C ATOM 337 OH TYR A 17 14.189 8.478 -14.620 1.00 0.00 O ATOM 0 H TYR A 17 6.859 10.267 -16.371 1.00 0.00 H new ATOM 0 HA TYR A 17 9.549 11.000 -17.381 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.233 8.840 -15.932 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.790 8.197 -17.464 1.00 0.00 H new ATOM 0 HD1 TYR A 17 11.325 9.305 -18.019 1.00 0.00 H new ATOM 0 HD2 TYR A 17 9.688 8.371 -14.197 1.00 0.00 H new ATOM 0 HE1 TYR A 17 13.659 9.075 -17.068 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.029 8.144 -13.259 1.00 0.00 H new ATOM 0 HH TYR A 17 14.136 8.247 -13.669 1.00 0.00 H new ATOM 347 N GLY A 18 7.519 9.066 -19.085 1.00 0.00 N ATOM 348 CA GLY A 18 7.085 8.725 -20.429 1.00 0.00 C ATOM 349 C GLY A 18 8.161 9.074 -21.458 1.00 0.00 C ATOM 350 O GLY A 18 7.888 9.770 -22.435 1.00 0.00 O ATOM 0 H GLY A 18 7.167 8.448 -18.354 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.858 7.660 -20.482 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.165 9.260 -20.664 1.00 0.00 H new