USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 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 :FLIP no HD1:sc= -0.672 F(o=-2.6,f=-0.67) 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 8.201 -3.300 -5.167 1.00 0.00 N ATOM 105 CA ILE A 6 9.374 -3.456 -4.324 1.00 0.00 C ATOM 106 C ILE A 6 10.273 -4.549 -4.906 1.00 0.00 C ATOM 107 O ILE A 6 11.468 -4.335 -5.105 1.00 0.00 O ATOM 108 CB ILE A 6 8.961 -3.707 -2.873 1.00 0.00 C ATOM 109 CG1 ILE A 6 8.034 -2.600 -2.367 1.00 0.00 C ATOM 110 CG2 ILE A 6 10.189 -3.882 -1.976 1.00 0.00 C ATOM 111 CD1 ILE A 6 8.017 -2.556 -0.838 1.00 0.00 C ATOM 0 HA ILE A 6 9.959 -2.536 -4.310 1.00 0.00 H new ATOM 0 HB ILE A 6 8.398 -4.640 -2.834 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.363 -1.638 -2.758 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.024 -2.767 -2.741 1.00 0.00 H new ATOM 0 HG21 ILE A 6 9.868 -4.059 -0.950 1.00 0.00 H new ATOM 0 HG22 ILE A 6 10.776 -4.732 -2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 6 10.799 -2.980 -2.014 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.351 -1.761 -0.504 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.664 -3.512 -0.450 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.024 -2.364 -0.468 1.00 0.00 H new ATOM 123 N ILE A 7 9.664 -5.697 -5.163 1.00 0.00 N ATOM 124 CA ILE A 7 10.394 -6.824 -5.718 1.00 0.00 C ATOM 125 C ILE A 7 11.275 -6.338 -6.871 1.00 0.00 C ATOM 126 O ILE A 7 12.409 -6.788 -7.023 1.00 0.00 O ATOM 127 CB ILE A 7 9.431 -7.946 -6.111 1.00 0.00 C ATOM 128 CG1 ILE A 7 9.995 -9.314 -5.724 1.00 0.00 C ATOM 129 CG2 ILE A 7 9.080 -7.871 -7.599 1.00 0.00 C ATOM 130 CD1 ILE A 7 11.463 -9.439 -6.136 1.00 0.00 C ATOM 0 H ILE A 7 8.673 -5.871 -4.997 1.00 0.00 H new ATOM 0 HA ILE A 7 11.058 -7.254 -4.968 1.00 0.00 H new ATOM 0 HB ILE A 7 8.504 -7.811 -5.554 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.902 -9.458 -4.648 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.411 -10.100 -6.202 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.394 -8.680 -7.852 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.606 -6.913 -7.813 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.989 -7.967 -8.193 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.839 -10.421 -5.849 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.549 -9.319 -7.216 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.048 -8.666 -5.637 1.00 0.00 H new ATOM 142 N ARG A 8 10.719 -5.424 -7.654 1.00 0.00 N ATOM 143 CA ARG A 8 11.439 -4.872 -8.788 1.00 0.00 C ATOM 144 C ARG A 8 12.388 -3.764 -8.326 1.00 0.00 C ATOM 145 O ARG A 8 13.131 -3.203 -9.130 1.00 0.00 O ATOM 146 CB ARG A 8 10.474 -4.305 -9.831 1.00 0.00 C ATOM 147 CG ARG A 8 10.391 -2.781 -9.730 1.00 0.00 C ATOM 148 CD ARG A 8 11.404 -2.114 -10.664 1.00 0.00 C ATOM 149 NE ARG A 8 10.700 -1.261 -11.647 1.00 0.00 N ATOM 150 CZ ARG A 8 10.206 -1.706 -12.810 1.00 0.00 C ATOM 151 NH1 ARG A 8 10.336 -2.997 -13.143 1.00 0.00 N ATOM 152 NH2 ARG A 8 9.583 -0.859 -13.641 1.00 0.00 N ATOM 0 H ARG A 8 9.778 -5.052 -7.525 1.00 0.00 H new ATOM 0 HA ARG A 8 12.012 -5.681 -9.242 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.805 -4.589 -10.830 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.484 -4.737 -9.688 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.384 -2.450 -9.984 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.579 -2.470 -8.702 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.105 -1.513 -10.084 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.989 -2.874 -11.182 1.00 0.00 H new ATOM 0 HE ARG A 8 10.584 -0.272 -11.425 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.811 -3.641 -12.511 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.960 -3.336 -14.029 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.485 0.124 -13.388 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.207 -1.198 -14.527 1.00 0.00 H new ATOM 166 N LYS A 9 12.332 -3.483 -7.033 1.00 0.00 N ATOM 167 CA LYS A 9 13.177 -2.452 -6.454 1.00 0.00 C ATOM 168 C LYS A 9 14.637 -2.906 -6.508 1.00 0.00 C ATOM 169 O LYS A 9 15.546 -2.080 -6.572 1.00 0.00 O ATOM 170 CB LYS A 9 12.697 -2.093 -5.046 1.00 0.00 C ATOM 171 CG LYS A 9 13.339 -3.005 -3.999 1.00 0.00 C ATOM 172 CD LYS A 9 14.457 -2.276 -3.249 1.00 0.00 C ATOM 173 CE LYS A 9 14.458 -2.652 -1.766 1.00 0.00 C ATOM 174 NZ LYS A 9 15.090 -1.583 -0.961 1.00 0.00 N ATOM 0 H LYS A 9 11.715 -3.951 -6.369 1.00 0.00 H new ATOM 0 HA LYS A 9 13.106 -1.532 -7.034 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.943 -1.054 -4.828 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.612 -2.181 -4.994 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.581 -3.342 -3.292 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.741 -3.895 -4.484 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.421 -2.527 -3.692 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.328 -1.199 -3.355 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.436 -2.816 -1.426 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.996 -3.589 -1.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.083 -1.854 0.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.072 -1.446 -1.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.560 -0.696 -1.084 1.00 0.00 H new ATOM 188 N ILE A 10 14.817 -4.219 -6.481 1.00 0.00 N ATOM 189 CA ILE A 10 16.151 -4.792 -6.526 1.00 0.00 C ATOM 190 C ILE A 10 16.835 -4.381 -7.831 1.00 0.00 C ATOM 191 O ILE A 10 17.879 -3.731 -7.812 1.00 0.00 O ATOM 192 CB ILE A 10 16.091 -6.306 -6.314 1.00 0.00 C ATOM 193 CG1 ILE A 10 14.983 -6.935 -7.162 1.00 0.00 C ATOM 194 CG2 ILE A 10 15.941 -6.647 -4.830 1.00 0.00 C ATOM 195 CD1 ILE A 10 15.569 -7.832 -8.253 1.00 0.00 C ATOM 0 H ILE A 10 14.061 -4.902 -6.429 1.00 0.00 H new ATOM 0 HA ILE A 10 16.760 -4.403 -5.710 1.00 0.00 H new ATOM 0 HB ILE A 10 17.035 -6.735 -6.649 1.00 0.00 H new ATOM 0 HG12 ILE A 10 14.319 -7.519 -6.524 1.00 0.00 H new ATOM 0 HG13 ILE A 10 14.379 -6.150 -7.617 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.901 -7.729 -4.708 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.793 -6.251 -4.278 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.022 -6.204 -4.446 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.760 -8.266 -8.841 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.213 -7.240 -8.904 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.152 -8.630 -7.794 1.00 0.00 H new ATOM 207 N ILE A 11 16.218 -4.776 -8.935 1.00 0.00 N ATOM 208 CA ILE A 11 16.754 -4.456 -10.248 1.00 0.00 C ATOM 209 C ILE A 11 16.825 -2.936 -10.408 1.00 0.00 C ATOM 210 O ILE A 11 17.447 -2.436 -11.344 1.00 0.00 O ATOM 211 CB ILE A 11 15.942 -5.152 -11.342 1.00 0.00 C ATOM 212 CG1 ILE A 11 16.690 -5.132 -12.676 1.00 0.00 C ATOM 213 CG2 ILE A 11 14.544 -4.542 -11.459 1.00 0.00 C ATOM 214 CD1 ILE A 11 17.658 -6.312 -12.781 1.00 0.00 C ATOM 0 H ILE A 11 15.352 -5.315 -8.948 1.00 0.00 H new ATOM 0 HA ILE A 11 17.771 -4.836 -10.348 1.00 0.00 H new ATOM 0 HB ILE A 11 15.814 -6.197 -11.060 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.975 -5.169 -13.498 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.240 -4.196 -12.774 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.988 -5.055 -12.244 1.00 0.00 H new ATOM 0 HG22 ILE A 11 14.018 -4.652 -10.510 1.00 0.00 H new ATOM 0 HG23 ILE A 11 14.628 -3.484 -11.706 1.00 0.00 H new ATOM 0 HD11 ILE A 11 18.176 -6.273 -13.739 1.00 0.00 H new ATOM 0 HD12 ILE A 11 18.386 -6.258 -11.972 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.102 -7.247 -12.707 1.00 0.00 H new ATOM 226 N HIS A 12 16.181 -2.244 -9.480 1.00 0.00 N ATOM 227 CA HIS A 12 16.164 -0.791 -9.506 1.00 0.00 C ATOM 228 C HIS A 12 17.295 -0.249 -8.630 1.00 0.00 C ATOM 229 O HIS A 12 18.177 0.458 -9.116 1.00 0.00 O ATOM 230 CB HIS A 12 14.790 -0.257 -9.098 1.00 0.00 C ATOM 231 CG HIS A 12 14.676 1.248 -9.152 1.00 0.00 C ATOM 232 ND1 HIS A 12 15.459 2.221 -8.604 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 13.661 1.899 -9.831 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 14.950 3.403 -8.931 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 13.835 3.205 -9.692 1.00 0.00 N flip ATOM 0 H HIS A 12 15.667 -2.663 -8.705 1.00 0.00 H new ATOM 0 HA HIS A 12 16.339 -0.439 -10.523 1.00 0.00 H new ATOM 0 HB2 HIS A 12 14.034 -0.692 -9.751 1.00 0.00 H new ATOM 0 HB3 HIS A 12 14.567 -0.592 -8.085 1.00 0.00 H new ATOM 0 HD2 HIS A 12 12.863 1.423 -10.381 1.00 0.00 H new ATOM 0 HE1 HIS A 12 15.352 4.363 -8.642 1.00 0.00 H new ATOM 0 HE2 HIS A 12 13.240 3.934 -10.085 1.00 0.00 H new ATOM 244 N ILE A 13 17.233 -0.601 -7.355 1.00 0.00 N ATOM 245 CA ILE A 13 18.242 -0.158 -6.407 1.00 0.00 C ATOM 246 C ILE A 13 19.627 -0.554 -6.920 1.00 0.00 C ATOM 247 O ILE A 13 20.564 0.241 -6.866 1.00 0.00 O ATOM 248 CB ILE A 13 17.930 -0.689 -5.006 1.00 0.00 C ATOM 249 CG1 ILE A 13 16.620 -0.104 -4.476 1.00 0.00 C ATOM 250 CG2 ILE A 13 19.098 -0.436 -4.051 1.00 0.00 C ATOM 251 CD1 ILE A 13 16.296 1.225 -5.162 1.00 0.00 C ATOM 0 H ILE A 13 16.500 -1.188 -6.956 1.00 0.00 H new ATOM 0 HA ILE A 13 18.233 0.929 -6.321 1.00 0.00 H new ATOM 0 HB ILE A 13 17.796 -1.769 -5.073 1.00 0.00 H new ATOM 0 HG12 ILE A 13 15.808 -0.811 -4.643 1.00 0.00 H new ATOM 0 HG13 ILE A 13 16.694 0.047 -3.399 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.850 -0.823 -3.063 1.00 0.00 H new ATOM 0 HG22 ILE A 13 19.989 -0.940 -4.425 1.00 0.00 H new ATOM 0 HG23 ILE A 13 19.288 0.635 -3.984 1.00 0.00 H new ATOM 0 HD11 ILE A 13 15.360 1.620 -4.767 1.00 0.00 H new ATOM 0 HD12 ILE A 13 17.099 1.938 -4.972 1.00 0.00 H new ATOM 0 HD13 ILE A 13 16.198 1.066 -6.236 1.00 0.00 H new ATOM 263 N ILE A 14 19.714 -1.783 -7.407 1.00 0.00 N ATOM 264 CA ILE A 14 20.970 -2.295 -7.930 1.00 0.00 C ATOM 265 C ILE A 14 21.406 -1.441 -9.122 1.00 0.00 C ATOM 266 O ILE A 14 22.579 -1.092 -9.245 1.00 0.00 O ATOM 267 CB ILE A 14 20.848 -3.785 -8.253 1.00 0.00 C ATOM 268 CG1 ILE A 14 20.491 -4.590 -7.001 1.00 0.00 C ATOM 269 CG2 ILE A 14 22.120 -4.306 -8.925 1.00 0.00 C ATOM 270 CD1 ILE A 14 21.743 -4.917 -6.184 1.00 0.00 C ATOM 0 H ILE A 14 18.935 -2.440 -7.451 1.00 0.00 H new ATOM 0 HA ILE A 14 21.755 -2.219 -7.178 1.00 0.00 H new ATOM 0 HB ILE A 14 20.032 -3.915 -8.963 1.00 0.00 H new ATOM 0 HG12 ILE A 14 19.790 -4.024 -6.388 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.989 -5.514 -7.289 1.00 0.00 H new ATOM 0 HG21 ILE A 14 22.007 -5.368 -9.144 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.291 -3.760 -9.853 1.00 0.00 H new ATOM 0 HG23 ILE A 14 22.969 -4.162 -8.257 1.00 0.00 H new ATOM 0 HD11 ILE A 14 21.461 -5.489 -5.300 1.00 0.00 H new ATOM 0 HD12 ILE A 14 22.431 -5.504 -6.792 1.00 0.00 H new ATOM 0 HD13 ILE A 14 22.229 -3.991 -5.877 1.00 0.00 H new ATOM 282 N LYS A 15 20.438 -1.128 -9.971 1.00 0.00 N ATOM 283 CA LYS A 15 20.707 -0.322 -11.150 1.00 0.00 C ATOM 284 C LYS A 15 20.875 1.141 -10.734 1.00 0.00 C ATOM 285 O LYS A 15 21.863 1.781 -11.088 1.00 0.00 O ATOM 286 CB LYS A 15 19.623 -0.540 -12.207 1.00 0.00 C ATOM 287 CG LYS A 15 20.170 -1.329 -13.398 1.00 0.00 C ATOM 288 CD LYS A 15 19.980 -0.555 -14.704 1.00 0.00 C ATOM 289 CE LYS A 15 20.900 0.667 -14.756 1.00 0.00 C ATOM 290 NZ LYS A 15 21.869 0.539 -15.867 1.00 0.00 N ATOM 0 H LYS A 15 19.466 -1.418 -9.866 1.00 0.00 H new ATOM 0 HA LYS A 15 21.642 -0.631 -11.618 1.00 0.00 H new ATOM 0 HB2 LYS A 15 18.783 -1.076 -11.766 1.00 0.00 H new ATOM 0 HB3 LYS A 15 19.243 0.423 -12.548 1.00 0.00 H new ATOM 0 HG2 LYS A 15 21.229 -1.537 -13.245 1.00 0.00 H new ATOM 0 HG3 LYS A 15 19.663 -2.291 -13.465 1.00 0.00 H new ATOM 0 HD2 LYS A 15 20.188 -1.208 -15.552 1.00 0.00 H new ATOM 0 HD3 LYS A 15 18.941 -0.237 -14.795 1.00 0.00 H new ATOM 0 HE2 LYS A 15 20.306 1.572 -14.886 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.433 0.769 -13.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 22.486 1.376 -15.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.448 -0.314 -15.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 21.356 0.464 -16.768 1.00 0.00 H new ATOM 304 N LYS A 16 19.894 1.627 -9.987 1.00 0.00 N ATOM 305 CA LYS A 16 19.921 3.002 -9.519 1.00 0.00 C ATOM 306 C LYS A 16 21.087 3.183 -8.546 1.00 0.00 C ATOM 307 O LYS A 16 21.860 4.133 -8.667 1.00 0.00 O ATOM 308 CB LYS A 16 18.564 3.395 -8.932 1.00 0.00 C ATOM 309 CG LYS A 16 18.271 4.878 -9.171 1.00 0.00 C ATOM 310 CD LYS A 16 19.544 5.716 -9.034 1.00 0.00 C ATOM 311 CE LYS A 16 19.207 7.200 -8.875 1.00 0.00 C ATOM 312 NZ LYS A 16 20.437 7.986 -8.625 1.00 0.00 N ATOM 0 H LYS A 16 19.076 1.093 -9.695 1.00 0.00 H new ATOM 0 HA LYS A 16 20.092 3.684 -10.352 1.00 0.00 H new ATOM 0 HB2 LYS A 16 17.779 2.788 -9.384 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.552 3.186 -7.862 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.847 5.013 -10.166 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.524 5.225 -8.457 1.00 0.00 H new ATOM 0 HD2 LYS A 16 20.118 5.375 -8.172 1.00 0.00 H new ATOM 0 HD3 LYS A 16 20.174 5.574 -9.912 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.711 7.565 -9.775 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.508 7.334 -8.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 20.191 8.991 -8.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 20.894 7.648 -7.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 21.091 7.872 -9.426 1.00 0.00 H new ATOM 326 N TYR A 17 21.179 2.256 -7.604 1.00 0.00 N ATOM 327 CA TYR A 17 22.238 2.301 -6.610 1.00 0.00 C ATOM 328 C TYR A 17 23.375 1.346 -6.978 1.00 0.00 C ATOM 329 O TYR A 17 24.459 1.783 -7.362 1.00 0.00 O ATOM 330 CB TYR A 17 21.605 1.839 -5.297 1.00 0.00 C ATOM 331 CG TYR A 17 21.705 2.862 -4.163 1.00 0.00 C ATOM 332 CD1 TYR A 17 22.940 3.335 -3.769 1.00 0.00 C ATOM 333 CD2 TYR A 17 20.561 3.311 -3.536 1.00 0.00 C ATOM 334 CE1 TYR A 17 23.035 4.298 -2.703 1.00 0.00 C ATOM 335 CE2 TYR A 17 20.656 4.274 -2.469 1.00 0.00 C ATOM 336 CZ TYR A 17 21.888 4.720 -2.105 1.00 0.00 C ATOM 337 OH TYR A 17 21.977 5.629 -1.098 1.00 0.00 O ATOM 0 H TYR A 17 20.537 1.469 -7.508 1.00 0.00 H new ATOM 0 HA TYR A 17 22.657 3.305 -6.541 1.00 0.00 H new ATOM 0 HB2 TYR A 17 20.554 1.609 -5.473 1.00 0.00 H new ATOM 0 HB3 TYR A 17 22.085 0.913 -4.980 1.00 0.00 H new ATOM 0 HD1 TYR A 17 23.835 2.983 -4.260 1.00 0.00 H new ATOM 0 HD2 TYR A 17 19.595 2.941 -3.845 1.00 0.00 H new ATOM 0 HE1 TYR A 17 23.995 4.677 -2.385 1.00 0.00 H new ATOM 0 HE2 TYR A 17 19.769 4.634 -1.969 1.00 0.00 H new ATOM 0 HH TYR A 17 21.079 5.839 -0.766 1.00 0.00 H new ATOM 347 N GLY A 18 23.090 0.059 -6.847 1.00 0.00 N ATOM 348 CA GLY A 18 24.075 -0.962 -7.161 1.00 0.00 C ATOM 349 C GLY A 18 25.008 -0.498 -8.281 1.00 0.00 C ATOM 350 O GLY A 18 26.225 -0.459 -8.104 1.00 0.00 O ATOM 0 H GLY A 18 22.190 -0.300 -6.527 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.658 -1.196 -6.270 1.00 0.00 H new ATOM 0 HA3 GLY A 18 23.570 -1.880 -7.461 1.00 0.00 H new