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= -0.603 F(o=-2.5,f=-0.6) 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 7.239 2.230 -4.121 1.00 0.00 N ATOM 105 CA ILE A 6 7.885 2.918 -5.226 1.00 0.00 C ATOM 106 C ILE A 6 8.956 3.863 -4.677 1.00 0.00 C ATOM 107 O ILE A 6 10.111 3.810 -5.098 1.00 0.00 O ATOM 108 CB ILE A 6 6.844 3.613 -6.106 1.00 0.00 C ATOM 109 CG1 ILE A 6 5.831 2.607 -6.655 1.00 0.00 C ATOM 110 CG2 ILE A 6 7.517 4.417 -7.221 1.00 0.00 C ATOM 111 CD1 ILE A 6 5.226 3.102 -7.971 1.00 0.00 C ATOM 0 HA ILE A 6 8.392 2.204 -5.875 1.00 0.00 H new ATOM 0 HB ILE A 6 6.292 4.321 -5.488 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.318 1.645 -6.813 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.039 2.447 -5.924 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.755 4.901 -7.832 1.00 0.00 H new ATOM 0 HG22 ILE A 6 8.166 5.175 -6.782 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.111 3.748 -7.844 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.509 2.369 -8.340 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.719 4.053 -7.804 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.018 3.238 -8.707 1.00 0.00 H new ATOM 123 N ILE A 7 8.535 4.705 -3.744 1.00 0.00 N ATOM 124 CA ILE A 7 9.443 5.660 -3.133 1.00 0.00 C ATOM 125 C ILE A 7 10.766 4.963 -2.807 1.00 0.00 C ATOM 126 O ILE A 7 11.834 5.558 -2.940 1.00 0.00 O ATOM 127 CB ILE A 7 8.785 6.327 -1.924 1.00 0.00 C ATOM 128 CG1 ILE A 7 9.082 7.828 -1.897 1.00 0.00 C ATOM 129 CG2 ILE A 7 9.202 5.637 -0.623 1.00 0.00 C ATOM 130 CD1 ILE A 7 10.557 8.101 -2.199 1.00 0.00 C ATOM 0 H ILE A 7 7.577 4.745 -3.397 1.00 0.00 H new ATOM 0 HA ILE A 7 9.671 6.468 -3.829 1.00 0.00 H new ATOM 0 HB ILE A 7 7.705 6.214 -2.017 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.457 8.339 -2.629 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.826 8.235 -0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 7 8.720 6.131 0.221 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.899 4.590 -0.653 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.284 5.698 -0.510 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.741 9.175 -2.174 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.179 7.609 -1.451 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.804 7.714 -3.188 1.00 0.00 H new ATOM 142 N ARG A 8 10.651 3.712 -2.388 1.00 0.00 N ATOM 143 CA ARG A 8 11.824 2.928 -2.042 1.00 0.00 C ATOM 144 C ARG A 8 12.283 2.101 -3.245 1.00 0.00 C ATOM 145 O ARG A 8 13.393 1.570 -3.251 1.00 0.00 O ATOM 146 CB ARG A 8 11.533 1.990 -0.868 1.00 0.00 C ATOM 147 CG ARG A 8 10.221 2.366 -0.178 1.00 0.00 C ATOM 148 CD ARG A 8 10.032 1.569 1.114 1.00 0.00 C ATOM 149 NE ARG A 8 11.130 1.871 2.060 1.00 0.00 N ATOM 150 CZ ARG A 8 12.297 1.213 2.092 1.00 0.00 C ATOM 151 NH1 ARG A 8 12.525 0.213 1.231 1.00 0.00 N ATOM 152 NH2 ARG A 8 13.235 1.556 2.985 1.00 0.00 N ATOM 0 H ARG A 8 9.763 3.222 -2.280 1.00 0.00 H new ATOM 0 HA ARG A 8 12.613 3.622 -1.751 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.479 0.961 -1.225 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.352 2.036 -0.150 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.216 3.433 0.045 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.385 2.177 -0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.072 1.817 1.567 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.014 0.502 0.893 1.00 0.00 H new ATOM 0 HE ARG A 8 10.989 2.628 2.730 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.811 -0.048 0.551 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.413 -0.288 1.255 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.061 2.318 3.640 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.123 1.055 3.009 1.00 0.00 H new ATOM 166 N LYS A 9 11.406 2.017 -4.234 1.00 0.00 N ATOM 167 CA LYS A 9 11.707 1.263 -5.439 1.00 0.00 C ATOM 168 C LYS A 9 12.811 1.979 -6.220 1.00 0.00 C ATOM 169 O LYS A 9 13.578 1.343 -6.942 1.00 0.00 O ATOM 170 CB LYS A 9 10.434 1.024 -6.254 1.00 0.00 C ATOM 171 CG LYS A 9 10.672 -0.019 -7.348 1.00 0.00 C ATOM 172 CD LYS A 9 9.648 -1.152 -7.258 1.00 0.00 C ATOM 173 CE LYS A 9 8.350 -0.776 -7.976 1.00 0.00 C ATOM 174 NZ LYS A 9 8.092 -1.704 -9.100 1.00 0.00 N ATOM 0 H LYS A 9 10.487 2.459 -4.226 1.00 0.00 H new ATOM 0 HA LYS A 9 12.085 0.273 -5.184 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.633 0.689 -5.595 1.00 0.00 H new ATOM 0 HB3 LYS A 9 10.105 1.960 -6.705 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.609 0.455 -8.327 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.679 -0.426 -7.255 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.063 -2.058 -7.700 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.438 -1.375 -6.212 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.517 -0.806 -7.274 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.416 0.246 -8.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.208 -1.435 -9.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.879 -1.655 -9.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.008 -2.675 -8.736 1.00 0.00 H new ATOM 188 N ILE A 10 12.857 3.292 -6.049 1.00 0.00 N ATOM 189 CA ILE A 10 13.855 4.101 -6.728 1.00 0.00 C ATOM 190 C ILE A 10 15.251 3.646 -6.301 1.00 0.00 C ATOM 191 O ILE A 10 16.055 3.231 -7.135 1.00 0.00 O ATOM 192 CB ILE A 10 13.592 5.589 -6.488 1.00 0.00 C ATOM 193 CG1 ILE A 10 13.253 5.855 -5.020 1.00 0.00 C ATOM 194 CG2 ILE A 10 12.509 6.114 -7.431 1.00 0.00 C ATOM 195 CD1 ILE A 10 14.296 6.769 -4.373 1.00 0.00 C ATOM 0 H ILE A 10 12.219 3.816 -5.450 1.00 0.00 H new ATOM 0 HA ILE A 10 13.790 3.960 -7.807 1.00 0.00 H new ATOM 0 HB ILE A 10 14.506 6.138 -6.712 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.267 6.314 -4.948 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.205 4.911 -4.477 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.342 7.174 -7.239 1.00 0.00 H new ATOM 0 HG22 ILE A 10 12.829 5.978 -8.464 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.583 5.564 -7.263 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.031 6.942 -3.330 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.277 6.296 -4.425 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.324 7.721 -4.903 1.00 0.00 H new ATOM 207 N ILE A 11 15.498 3.738 -5.003 1.00 0.00 N ATOM 208 CA ILE A 11 16.784 3.341 -4.455 1.00 0.00 C ATOM 209 C ILE A 11 17.020 1.857 -4.745 1.00 0.00 C ATOM 210 O ILE A 11 18.129 1.355 -4.564 1.00 0.00 O ATOM 211 CB ILE A 11 16.866 3.698 -2.969 1.00 0.00 C ATOM 212 CG1 ILE A 11 18.321 3.752 -2.499 1.00 0.00 C ATOM 213 CG2 ILE A 11 16.027 2.736 -2.126 1.00 0.00 C ATOM 214 CD1 ILE A 11 18.543 4.920 -1.535 1.00 0.00 C ATOM 0 H ILE A 11 14.829 4.082 -4.314 1.00 0.00 H new ATOM 0 HA ILE A 11 17.591 3.893 -4.937 1.00 0.00 H new ATOM 0 HB ILE A 11 16.445 4.694 -2.833 1.00 0.00 H new ATOM 0 HG12 ILE A 11 18.583 2.815 -2.007 1.00 0.00 H new ATOM 0 HG13 ILE A 11 18.981 3.856 -3.360 1.00 0.00 H new ATOM 0 HG21 ILE A 11 16.103 3.012 -1.074 1.00 0.00 H new ATOM 0 HG22 ILE A 11 14.985 2.790 -2.441 1.00 0.00 H new ATOM 0 HG23 ILE A 11 16.394 1.719 -2.261 1.00 0.00 H new ATOM 0 HD11 ILE A 11 19.585 4.936 -1.216 1.00 0.00 H new ATOM 0 HD12 ILE A 11 18.303 5.857 -2.037 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.899 4.800 -0.664 1.00 0.00 H new ATOM 226 N HIS A 12 15.961 1.197 -5.189 1.00 0.00 N ATOM 227 CA HIS A 12 16.039 -0.219 -5.505 1.00 0.00 C ATOM 228 C HIS A 12 16.330 -0.396 -6.997 1.00 0.00 C ATOM 229 O HIS A 12 17.347 -0.979 -7.370 1.00 0.00 O ATOM 230 CB HIS A 12 14.770 -0.946 -5.059 1.00 0.00 C ATOM 231 CG HIS A 12 14.796 -2.436 -5.308 1.00 0.00 C ATOM 232 ND1 HIS A 12 15.064 -3.145 -6.442 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 14.522 -3.366 -4.321 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 14.962 -4.438 -6.162 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 14.625 -4.577 -4.848 1.00 0.00 N flip ATOM 0 H HIS A 12 15.043 1.617 -5.338 1.00 0.00 H new ATOM 0 HA HIS A 12 16.861 -0.674 -4.953 1.00 0.00 H new ATOM 0 HB2 HIS A 12 14.617 -0.768 -3.995 1.00 0.00 H new ATOM 0 HB3 HIS A 12 13.915 -0.516 -5.580 1.00 0.00 H new ATOM 0 HD2 HIS A 12 14.267 -3.143 -3.295 1.00 0.00 H new ATOM 0 HE1 HIS A 12 15.120 -5.247 -6.860 1.00 0.00 H new ATOM 0 HE2 HIS A 12 14.478 -5.459 -4.357 1.00 0.00 H new ATOM 244 N ILE A 13 15.420 0.119 -7.810 1.00 0.00 N ATOM 245 CA ILE A 13 15.566 0.025 -9.253 1.00 0.00 C ATOM 246 C ILE A 13 16.920 0.608 -9.663 1.00 0.00 C ATOM 247 O ILE A 13 17.626 0.027 -10.486 1.00 0.00 O ATOM 248 CB ILE A 13 14.376 0.682 -9.956 1.00 0.00 C ATOM 249 CG1 ILE A 13 13.079 -0.074 -9.658 1.00 0.00 C ATOM 250 CG2 ILE A 13 14.631 0.813 -11.458 1.00 0.00 C ATOM 251 CD1 ILE A 13 13.366 -1.525 -9.268 1.00 0.00 C ATOM 0 H ILE A 13 14.578 0.603 -7.497 1.00 0.00 H new ATOM 0 HA ILE A 13 15.558 -1.018 -9.569 1.00 0.00 H new ATOM 0 HB ILE A 13 14.259 1.691 -9.561 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.541 0.424 -8.851 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.431 -0.051 -10.534 1.00 0.00 H new ATOM 0 HG21 ILE A 13 13.770 1.283 -11.934 1.00 0.00 H new ATOM 0 HG22 ILE A 13 15.517 1.426 -11.625 1.00 0.00 H new ATOM 0 HG23 ILE A 13 14.788 -0.176 -11.888 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.427 -2.039 -9.062 1.00 0.00 H new ATOM 0 HD12 ILE A 13 13.882 -2.027 -10.087 1.00 0.00 H new ATOM 0 HD13 ILE A 13 13.994 -1.545 -8.377 1.00 0.00 H new ATOM 263 N ILE A 14 17.241 1.749 -9.070 1.00 0.00 N ATOM 264 CA ILE A 14 18.498 2.416 -9.364 1.00 0.00 C ATOM 265 C ILE A 14 19.660 1.501 -8.971 1.00 0.00 C ATOM 266 O ILE A 14 20.635 1.378 -9.712 1.00 0.00 O ATOM 267 CB ILE A 14 18.544 3.791 -8.693 1.00 0.00 C ATOM 268 CG1 ILE A 14 17.404 4.682 -9.191 1.00 0.00 C ATOM 269 CG2 ILE A 14 19.912 4.449 -8.884 1.00 0.00 C ATOM 270 CD1 ILE A 14 17.336 5.983 -8.389 1.00 0.00 C ATOM 0 H ILE A 14 16.653 2.228 -8.388 1.00 0.00 H new ATOM 0 HA ILE A 14 18.588 2.605 -10.434 1.00 0.00 H new ATOM 0 HB ILE A 14 18.400 3.653 -7.621 1.00 0.00 H new ATOM 0 HG12 ILE A 14 17.549 4.909 -10.247 1.00 0.00 H new ATOM 0 HG13 ILE A 14 16.457 4.149 -9.107 1.00 0.00 H new ATOM 0 HG21 ILE A 14 19.918 5.424 -8.398 1.00 0.00 H new ATOM 0 HG22 ILE A 14 20.684 3.819 -8.442 1.00 0.00 H new ATOM 0 HG23 ILE A 14 20.111 4.573 -9.949 1.00 0.00 H new ATOM 0 HD11 ILE A 14 16.518 6.598 -8.763 1.00 0.00 H new ATOM 0 HD12 ILE A 14 17.166 5.753 -7.337 1.00 0.00 H new ATOM 0 HD13 ILE A 14 18.276 6.525 -8.495 1.00 0.00 H new ATOM 282 N LYS A 15 19.518 0.883 -7.808 1.00 0.00 N ATOM 283 CA LYS A 15 20.544 -0.017 -7.309 1.00 0.00 C ATOM 284 C LYS A 15 20.473 -1.339 -8.075 1.00 0.00 C ATOM 285 O LYS A 15 21.481 -1.812 -8.598 1.00 0.00 O ATOM 286 CB LYS A 15 20.424 -0.177 -5.792 1.00 0.00 C ATOM 287 CG LYS A 15 21.580 0.520 -5.073 1.00 0.00 C ATOM 288 CD LYS A 15 22.343 -0.462 -4.181 1.00 0.00 C ATOM 289 CE LYS A 15 23.024 -1.547 -5.018 1.00 0.00 C ATOM 290 NZ LYS A 15 23.438 -2.679 -4.160 1.00 0.00 N ATOM 0 H LYS A 15 18.708 0.988 -7.197 1.00 0.00 H new ATOM 0 HA LYS A 15 21.536 0.400 -7.485 1.00 0.00 H new ATOM 0 HB2 LYS A 15 19.476 0.240 -5.453 1.00 0.00 H new ATOM 0 HB3 LYS A 15 20.417 -1.236 -5.534 1.00 0.00 H new ATOM 0 HG2 LYS A 15 22.260 0.955 -5.806 1.00 0.00 H new ATOM 0 HG3 LYS A 15 21.195 1.342 -4.469 1.00 0.00 H new ATOM 0 HD2 LYS A 15 23.091 0.076 -3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.656 -0.923 -3.471 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.342 -1.900 -5.792 1.00 0.00 H new ATOM 0 HE3 LYS A 15 23.894 -1.131 -5.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 23.898 -3.407 -4.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 24.105 -2.341 -3.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 22.602 -3.086 -3.695 1.00 0.00 H new ATOM 304 N LYS A 16 19.273 -1.898 -8.117 1.00 0.00 N ATOM 305 CA LYS A 16 19.057 -3.157 -8.811 1.00 0.00 C ATOM 306 C LYS A 16 19.288 -2.954 -10.310 1.00 0.00 C ATOM 307 O LYS A 16 19.993 -3.737 -10.944 1.00 0.00 O ATOM 308 CB LYS A 16 17.678 -3.726 -8.472 1.00 0.00 C ATOM 309 CG LYS A 16 17.702 -5.256 -8.468 1.00 0.00 C ATOM 310 CD LYS A 16 18.605 -5.792 -9.581 1.00 0.00 C ATOM 311 CE LYS A 16 18.332 -7.275 -9.841 1.00 0.00 C ATOM 312 NZ LYS A 16 18.077 -7.511 -11.279 1.00 0.00 N ATOM 0 H LYS A 16 18.440 -1.503 -7.682 1.00 0.00 H new ATOM 0 HA LYS A 16 19.775 -3.905 -8.476 1.00 0.00 H new ATOM 0 HB2 LYS A 16 17.360 -3.361 -7.495 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.946 -3.372 -9.198 1.00 0.00 H new ATOM 0 HG2 LYS A 16 18.057 -5.615 -7.502 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.690 -5.640 -8.599 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.439 -5.222 -10.495 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.650 -5.654 -9.305 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.185 -7.870 -9.514 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.473 -7.601 -9.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.894 -8.522 -11.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.250 -6.958 -11.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 18.908 -7.219 -11.831 1.00 0.00 H new ATOM 326 N TYR A 17 18.680 -1.899 -10.832 1.00 0.00 N ATOM 327 CA TYR A 17 18.810 -1.584 -12.244 1.00 0.00 C ATOM 328 C TYR A 17 19.852 -0.485 -12.467 1.00 0.00 C ATOM 329 O TYR A 17 20.937 -0.750 -12.981 1.00 0.00 O ATOM 330 CB TYR A 17 17.440 -1.068 -12.689 1.00 0.00 C ATOM 331 CG TYR A 17 16.812 -1.874 -13.829 1.00 0.00 C ATOM 332 CD1 TYR A 17 17.264 -1.706 -15.122 1.00 0.00 C ATOM 333 CD2 TYR A 17 15.794 -2.767 -13.564 1.00 0.00 C ATOM 334 CE1 TYR A 17 16.674 -2.464 -16.195 1.00 0.00 C ATOM 335 CE2 TYR A 17 15.204 -3.525 -14.636 1.00 0.00 C ATOM 336 CZ TYR A 17 15.673 -3.336 -15.899 1.00 0.00 C ATOM 337 OH TYR A 17 15.115 -4.052 -16.912 1.00 0.00 O ATOM 0 H TYR A 17 18.096 -1.252 -10.302 1.00 0.00 H new ATOM 0 HA TYR A 17 19.129 -2.462 -12.805 1.00 0.00 H new ATOM 0 HB2 TYR A 17 16.764 -1.079 -11.834 1.00 0.00 H new ATOM 0 HB3 TYR A 17 17.539 -0.029 -13.004 1.00 0.00 H new ATOM 0 HD1 TYR A 17 18.060 -1.006 -15.329 1.00 0.00 H new ATOM 0 HD2 TYR A 17 15.440 -2.897 -12.552 1.00 0.00 H new ATOM 0 HE1 TYR A 17 17.018 -2.343 -17.211 1.00 0.00 H new ATOM 0 HE2 TYR A 17 14.407 -4.228 -14.442 1.00 0.00 H new ATOM 0 HH TYR A 17 14.414 -4.635 -16.553 1.00 0.00 H new ATOM 347 N GLY A 18 19.484 0.724 -12.069 1.00 0.00 N ATOM 348 CA GLY A 18 20.373 1.863 -12.219 1.00 0.00 C ATOM 349 C GLY A 18 21.837 1.435 -12.104 1.00 0.00 C ATOM 350 O GLY A 18 22.732 2.140 -12.568 1.00 0.00 O ATOM 0 H GLY A 18 18.583 0.939 -11.643 1.00 0.00 H new ATOM 0 HA2 GLY A 18 20.204 2.336 -13.186 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.147 2.608 -11.456 1.00 0.00 H new