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= -0.591 F(o=-2.5,f=-0.59) 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 2.260 -1.514 -8.125 1.00 0.00 N ATOM 105 CA ILE A 6 3.358 -1.829 -9.023 1.00 0.00 C ATOM 106 C ILE A 6 2.795 -2.325 -10.356 1.00 0.00 C ATOM 107 O ILE A 6 3.177 -1.833 -11.417 1.00 0.00 O ATOM 108 CB ILE A 6 4.327 -2.810 -8.361 1.00 0.00 C ATOM 109 CG1 ILE A 6 4.831 -2.265 -7.023 1.00 0.00 C ATOM 110 CG2 ILE A 6 5.478 -3.166 -9.305 1.00 0.00 C ATOM 111 CD1 ILE A 6 6.117 -2.974 -6.591 1.00 0.00 C ATOM 0 HA ILE A 6 3.943 -0.935 -9.237 1.00 0.00 H new ATOM 0 HB ILE A 6 3.787 -3.733 -8.150 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.013 -1.194 -7.108 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.064 -2.398 -6.260 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.152 -3.865 -8.810 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.078 -3.626 -10.209 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.024 -2.261 -9.570 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.454 -2.568 -5.637 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.925 -4.042 -6.483 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.889 -2.818 -7.345 1.00 0.00 H new ATOM 123 N ILE A 7 1.896 -3.294 -10.258 1.00 0.00 N ATOM 124 CA ILE A 7 1.277 -3.862 -11.444 1.00 0.00 C ATOM 125 C ILE A 7 0.869 -2.733 -12.392 1.00 0.00 C ATOM 126 O ILE A 7 0.835 -2.921 -13.607 1.00 0.00 O ATOM 127 CB ILE A 7 0.121 -4.785 -11.054 1.00 0.00 C ATOM 128 CG1 ILE A 7 0.124 -6.058 -11.904 1.00 0.00 C ATOM 129 CG2 ILE A 7 -1.218 -4.049 -11.129 1.00 0.00 C ATOM 130 CD1 ILE A 7 0.365 -5.731 -13.379 1.00 0.00 C ATOM 0 H ILE A 7 1.582 -3.700 -9.377 1.00 0.00 H new ATOM 0 HA ILE A 7 1.988 -4.489 -11.982 1.00 0.00 H new ATOM 0 HB ILE A 7 0.263 -5.090 -10.017 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.899 -6.736 -11.547 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.829 -6.576 -11.793 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.023 -4.728 -10.847 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.205 -3.199 -10.447 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.382 -3.695 -12.147 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.362 -6.653 -13.961 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.425 -5.072 -13.739 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.329 -5.235 -13.489 1.00 0.00 H new ATOM 142 N ARG A 8 0.571 -1.586 -11.801 1.00 0.00 N ATOM 143 CA ARG A 8 0.167 -0.426 -12.578 1.00 0.00 C ATOM 144 C ARG A 8 1.377 0.462 -12.874 1.00 0.00 C ATOM 145 O ARG A 8 1.313 1.336 -13.738 1.00 0.00 O ATOM 146 CB ARG A 8 -0.890 0.394 -11.835 1.00 0.00 C ATOM 147 CG ARG A 8 -1.434 -0.376 -10.630 1.00 0.00 C ATOM 148 CD ARG A 8 -2.676 0.309 -10.057 1.00 0.00 C ATOM 149 NE ARG A 8 -3.893 -0.433 -10.457 1.00 0.00 N ATOM 150 CZ ARG A 8 -4.177 -1.680 -10.058 1.00 0.00 C ATOM 151 NH1 ARG A 8 -3.334 -2.332 -9.246 1.00 0.00 N ATOM 152 NH2 ARG A 8 -5.304 -2.275 -10.471 1.00 0.00 N ATOM 0 H ARG A 8 0.601 -1.434 -10.793 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.261 -0.786 -13.514 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.456 1.337 -11.503 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.707 0.640 -12.513 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.681 -1.395 -10.927 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.665 -0.445 -9.861 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.608 0.354 -8.970 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.732 1.337 -10.415 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.557 0.034 -11.075 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.476 -1.879 -8.932 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.550 -3.281 -8.942 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.946 -1.779 -11.089 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.520 -3.224 -10.167 1.00 0.00 H new ATOM 166 N LYS A 9 2.450 0.208 -12.141 1.00 0.00 N ATOM 167 CA LYS A 9 3.673 0.974 -12.314 1.00 0.00 C ATOM 168 C LYS A 9 4.281 0.655 -13.681 1.00 0.00 C ATOM 169 O LYS A 9 4.969 1.488 -14.269 1.00 0.00 O ATOM 170 CB LYS A 9 4.629 0.730 -11.144 1.00 0.00 C ATOM 171 CG LYS A 9 4.230 1.566 -9.927 1.00 0.00 C ATOM 172 CD LYS A 9 5.023 1.144 -8.688 1.00 0.00 C ATOM 173 CE LYS A 9 5.934 2.275 -8.208 1.00 0.00 C ATOM 174 NZ LYS A 9 6.691 1.857 -7.007 1.00 0.00 N ATOM 0 H LYS A 9 2.499 -0.517 -11.426 1.00 0.00 H new ATOM 0 HA LYS A 9 3.457 2.042 -12.302 1.00 0.00 H new ATOM 0 HB2 LYS A 9 4.624 -0.328 -10.880 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.647 0.980 -11.443 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.405 2.622 -10.133 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.163 1.451 -9.737 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.335 0.863 -7.890 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.622 0.263 -8.918 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.626 2.554 -9.002 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.338 3.158 -7.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.304 2.637 -6.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.026 1.613 -6.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.275 1.028 -7.236 1.00 0.00 H new ATOM 188 N ILE A 10 4.004 -0.554 -14.149 1.00 0.00 N ATOM 189 CA ILE A 10 4.514 -0.994 -15.436 1.00 0.00 C ATOM 190 C ILE A 10 3.985 -0.068 -16.533 1.00 0.00 C ATOM 191 O ILE A 10 4.763 0.567 -17.244 1.00 0.00 O ATOM 192 CB ILE A 10 4.187 -2.470 -15.666 1.00 0.00 C ATOM 193 CG1 ILE A 10 2.743 -2.781 -15.265 1.00 0.00 C ATOM 194 CG2 ILE A 10 5.189 -3.373 -14.944 1.00 0.00 C ATOM 195 CD1 ILE A 10 1.927 -3.246 -16.473 1.00 0.00 C ATOM 0 H ILE A 10 3.433 -1.242 -13.659 1.00 0.00 H new ATOM 0 HA ILE A 10 5.602 -0.926 -15.458 1.00 0.00 H new ATOM 0 HB ILE A 10 4.277 -2.677 -16.732 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.734 -3.553 -14.496 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.283 -1.893 -14.831 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.933 -4.417 -15.124 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.193 -3.175 -15.319 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.155 -3.171 -13.873 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.905 -3.460 -16.161 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.918 -2.462 -17.230 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.376 -4.148 -16.890 1.00 0.00 H new ATOM 207 N ILE A 11 2.665 -0.020 -16.636 1.00 0.00 N ATOM 208 CA ILE A 11 2.022 0.817 -17.635 1.00 0.00 C ATOM 209 C ILE A 11 2.401 2.279 -17.389 1.00 0.00 C ATOM 210 O ILE A 11 2.152 3.139 -18.232 1.00 0.00 O ATOM 211 CB ILE A 11 0.513 0.568 -17.652 1.00 0.00 C ATOM 212 CG1 ILE A 11 -0.138 1.225 -18.871 1.00 0.00 C ATOM 213 CG2 ILE A 11 -0.133 1.024 -16.342 1.00 0.00 C ATOM 214 CD1 ILE A 11 -1.336 0.410 -19.360 1.00 0.00 C ATOM 0 H ILE A 11 2.023 -0.547 -16.044 1.00 0.00 H new ATOM 0 HA ILE A 11 2.376 0.559 -18.633 1.00 0.00 H new ATOM 0 HB ILE A 11 0.345 -0.506 -17.737 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.461 2.234 -18.615 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.595 1.318 -19.673 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.206 0.836 -16.381 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.303 0.471 -15.510 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.043 2.090 -16.201 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.780 0.900 -20.227 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.006 -0.591 -19.638 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.077 0.340 -18.564 1.00 0.00 H new ATOM 226 N HIS A 12 2.998 2.515 -16.230 1.00 0.00 N ATOM 227 CA HIS A 12 3.414 3.858 -15.862 1.00 0.00 C ATOM 228 C HIS A 12 4.878 4.067 -16.255 1.00 0.00 C ATOM 229 O HIS A 12 5.190 4.952 -17.050 1.00 0.00 O ATOM 230 CB HIS A 12 3.156 4.119 -14.377 1.00 0.00 C ATOM 231 CG HIS A 12 3.515 5.515 -13.927 1.00 0.00 C ATOM 232 ND1 HIS A 12 4.668 6.230 -14.074 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 2.634 6.331 -13.239 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 4.499 7.418 -13.507 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 3.240 7.483 -12.989 1.00 0.00 N flip ATOM 0 H HIS A 12 3.204 1.799 -15.533 1.00 0.00 H new ATOM 0 HA HIS A 12 2.819 4.590 -16.408 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.102 3.940 -14.165 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.726 3.401 -13.788 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.625 6.073 -12.954 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.238 8.204 -13.463 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.835 8.279 -12.496 1.00 0.00 H new ATOM 244 N ILE A 13 5.736 3.238 -15.679 1.00 0.00 N ATOM 245 CA ILE A 13 7.160 3.322 -15.959 1.00 0.00 C ATOM 246 C ILE A 13 7.384 3.227 -17.469 1.00 0.00 C ATOM 247 O ILE A 13 8.175 3.983 -18.031 1.00 0.00 O ATOM 248 CB ILE A 13 7.926 2.268 -15.156 1.00 0.00 C ATOM 249 CG1 ILE A 13 7.819 2.539 -13.654 1.00 0.00 C ATOM 250 CG2 ILE A 13 9.381 2.177 -15.620 1.00 0.00 C ATOM 251 CD1 ILE A 13 7.515 4.014 -13.383 1.00 0.00 C ATOM 0 H ILE A 13 5.473 2.505 -15.020 1.00 0.00 H new ATOM 0 HA ILE A 13 7.556 4.285 -15.637 1.00 0.00 H new ATOM 0 HB ILE A 13 7.467 1.297 -15.341 1.00 0.00 H new ATOM 0 HG12 ILE A 13 7.034 1.917 -13.224 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.751 2.260 -13.163 1.00 0.00 H new ATOM 0 HG21 ILE A 13 9.903 1.421 -15.034 1.00 0.00 H new ATOM 0 HG22 ILE A 13 9.410 1.902 -16.674 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.868 3.143 -15.483 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.444 4.179 -12.308 1.00 0.00 H new ATOM 0 HD12 ILE A 13 8.314 4.632 -13.793 1.00 0.00 H new ATOM 0 HD13 ILE A 13 6.570 4.283 -13.855 1.00 0.00 H new ATOM 263 N ILE A 14 6.674 2.292 -18.084 1.00 0.00 N ATOM 264 CA ILE A 14 6.786 2.089 -19.518 1.00 0.00 C ATOM 265 C ILE A 14 6.350 3.363 -20.245 1.00 0.00 C ATOM 266 O ILE A 14 6.995 3.787 -21.203 1.00 0.00 O ATOM 267 CB ILE A 14 6.010 0.842 -19.945 1.00 0.00 C ATOM 268 CG1 ILE A 14 6.551 -0.407 -19.246 1.00 0.00 C ATOM 269 CG2 ILE A 14 6.008 0.691 -21.467 1.00 0.00 C ATOM 270 CD1 ILE A 14 5.527 -1.543 -19.281 1.00 0.00 C ATOM 0 H ILE A 14 6.019 1.667 -17.615 1.00 0.00 H new ATOM 0 HA ILE A 14 7.823 1.902 -19.796 1.00 0.00 H new ATOM 0 HB ILE A 14 4.973 0.962 -19.632 1.00 0.00 H new ATOM 0 HG12 ILE A 14 7.473 -0.729 -19.731 1.00 0.00 H new ATOM 0 HG13 ILE A 14 6.801 -0.170 -18.212 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.450 -0.203 -21.743 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.539 1.565 -21.919 1.00 0.00 H new ATOM 0 HG23 ILE A 14 7.034 0.603 -21.825 1.00 0.00 H new ATOM 0 HD11 ILE A 14 5.937 -2.418 -18.777 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.615 -1.227 -18.774 1.00 0.00 H new ATOM 0 HD13 ILE A 14 5.298 -1.794 -20.317 1.00 0.00 H new ATOM 282 N LYS A 15 5.259 3.938 -19.761 1.00 0.00 N ATOM 283 CA LYS A 15 4.730 5.156 -20.352 1.00 0.00 C ATOM 284 C LYS A 15 5.599 6.342 -19.931 1.00 0.00 C ATOM 285 O LYS A 15 6.051 7.116 -20.774 1.00 0.00 O ATOM 286 CB LYS A 15 3.250 5.322 -20.002 1.00 0.00 C ATOM 287 CG LYS A 15 2.366 5.093 -21.230 1.00 0.00 C ATOM 288 CD LYS A 15 1.479 6.309 -21.502 1.00 0.00 C ATOM 289 CE LYS A 15 0.054 6.071 -20.999 1.00 0.00 C ATOM 290 NZ LYS A 15 -0.120 6.642 -19.644 1.00 0.00 N ATOM 0 H LYS A 15 4.727 3.583 -18.966 1.00 0.00 H new ATOM 0 HA LYS A 15 4.772 5.101 -21.440 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.977 4.617 -19.217 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.076 6.323 -19.606 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.991 4.893 -22.100 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.743 4.212 -21.075 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.900 7.187 -21.012 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.461 6.519 -22.572 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.661 6.525 -21.686 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.157 5.002 -20.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.093 6.472 -19.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.549 6.190 -18.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.061 7.666 -19.673 1.00 0.00 H new ATOM 304 N LYS A 16 5.807 6.448 -18.627 1.00 0.00 N ATOM 305 CA LYS A 16 6.614 7.528 -18.083 1.00 0.00 C ATOM 306 C LYS A 16 8.062 7.361 -18.549 1.00 0.00 C ATOM 307 O LYS A 16 8.680 8.314 -19.019 1.00 0.00 O ATOM 308 CB LYS A 16 6.461 7.597 -16.562 1.00 0.00 C ATOM 309 CG LYS A 16 6.575 9.040 -16.065 1.00 0.00 C ATOM 310 CD LYS A 16 7.630 9.812 -16.860 1.00 0.00 C ATOM 311 CE LYS A 16 8.032 11.097 -16.134 1.00 0.00 C ATOM 312 NZ LYS A 16 9.503 11.172 -15.989 1.00 0.00 N ATOM 0 H LYS A 16 5.431 5.804 -17.931 1.00 0.00 H new ATOM 0 HA LYS A 16 6.267 8.490 -18.459 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.495 7.183 -16.271 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.227 6.983 -16.088 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.609 9.537 -16.157 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.837 9.044 -15.007 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.509 9.185 -17.010 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.240 10.055 -17.848 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.671 11.963 -16.688 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.562 11.129 -15.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.759 12.050 -15.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.840 10.355 -15.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.945 11.164 -16.930 1.00 0.00 H new ATOM 326 N TYR A 17 8.560 6.142 -18.402 1.00 0.00 N ATOM 327 CA TYR A 17 9.924 5.838 -18.802 1.00 0.00 C ATOM 328 C TYR A 17 9.955 5.160 -20.173 1.00 0.00 C ATOM 329 O TYR A 17 10.377 5.764 -21.158 1.00 0.00 O ATOM 330 CB TYR A 17 10.463 4.864 -17.753 1.00 0.00 C ATOM 331 CG TYR A 17 11.720 5.358 -17.033 1.00 0.00 C ATOM 332 CD1 TYR A 17 12.935 5.358 -17.688 1.00 0.00 C ATOM 333 CD2 TYR A 17 11.639 5.803 -15.730 1.00 0.00 C ATOM 334 CE1 TYR A 17 14.118 5.823 -17.011 1.00 0.00 C ATOM 335 CE2 TYR A 17 12.821 6.268 -15.052 1.00 0.00 C ATOM 336 CZ TYR A 17 14.003 6.255 -15.727 1.00 0.00 C ATOM 337 OH TYR A 17 15.120 6.694 -15.087 1.00 0.00 O ATOM 0 H TYR A 17 8.044 5.353 -18.012 1.00 0.00 H new ATOM 0 HA TYR A 17 10.517 6.750 -18.870 1.00 0.00 H new ATOM 0 HB2 TYR A 17 9.684 4.674 -17.014 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.684 3.912 -18.235 1.00 0.00 H new ATOM 0 HD1 TYR A 17 12.999 5.009 -18.708 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.688 5.803 -15.218 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.075 5.828 -17.512 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.771 6.619 -14.032 1.00 0.00 H new ATOM 0 HH TYR A 17 14.887 6.973 -14.177 1.00 0.00 H new ATOM 347 N GLY A 18 9.502 3.915 -20.193 1.00 0.00 N ATOM 348 CA GLY A 18 9.473 3.149 -21.428 1.00 0.00 C ATOM 349 C GLY A 18 9.246 4.062 -22.634 1.00 0.00 C ATOM 350 O GLY A 18 10.120 4.195 -23.490 1.00 0.00 O ATOM 0 H GLY A 18 9.152 3.418 -19.374 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.412 2.609 -21.548 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.681 2.402 -21.378 1.00 0.00 H new