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= -0.564 F(o=-2.4,f=-0.56) 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 -0.117 1.541 -8.124 1.00 0.00 N ATOM 105 CA ILE A 6 -1.078 1.488 -9.212 1.00 0.00 C ATOM 106 C ILE A 6 -1.561 2.904 -9.530 1.00 0.00 C ATOM 107 O ILE A 6 -1.509 3.339 -10.679 1.00 0.00 O ATOM 108 CB ILE A 6 -2.210 0.512 -8.880 1.00 0.00 C ATOM 109 CG1 ILE A 6 -1.657 -0.874 -8.542 1.00 0.00 C ATOM 110 CG2 ILE A 6 -3.238 0.460 -10.012 1.00 0.00 C ATOM 111 CD1 ILE A 6 -2.740 -1.945 -8.684 1.00 0.00 C ATOM 0 HA ILE A 6 -0.609 1.101 -10.116 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.727 0.877 -7.993 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.821 -1.107 -9.202 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.269 -0.876 -7.523 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.031 -0.240 -9.751 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.664 1.452 -10.162 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.752 0.132 -10.930 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.321 -2.921 -8.438 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.563 -1.722 -8.005 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.108 -1.956 -9.710 1.00 0.00 H new ATOM 123 N ILE A 7 -2.021 3.585 -8.490 1.00 0.00 N ATOM 124 CA ILE A 7 -2.513 4.944 -8.644 1.00 0.00 C ATOM 125 C ILE A 7 -1.530 5.744 -9.501 1.00 0.00 C ATOM 126 O ILE A 7 -1.927 6.666 -10.211 1.00 0.00 O ATOM 127 CB ILE A 7 -2.789 5.572 -7.277 1.00 0.00 C ATOM 128 CG1 ILE A 7 -4.097 6.366 -7.292 1.00 0.00 C ATOM 129 CG2 ILE A 7 -1.605 6.425 -6.816 1.00 0.00 C ATOM 130 CD1 ILE A 7 -4.200 7.228 -8.552 1.00 0.00 C ATOM 0 H ILE A 7 -2.063 3.221 -7.538 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.468 4.946 -9.169 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.909 4.769 -6.550 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.943 5.681 -7.246 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.152 7.000 -6.407 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.827 6.860 -5.842 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.715 5.801 -6.740 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.429 7.223 -7.538 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.139 7.782 -8.538 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.366 7.929 -8.583 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.169 6.588 -9.434 1.00 0.00 H new ATOM 142 N ARG A 8 -0.265 5.361 -9.407 1.00 0.00 N ATOM 143 CA ARG A 8 0.778 6.031 -10.165 1.00 0.00 C ATOM 144 C ARG A 8 1.038 5.291 -11.478 1.00 0.00 C ATOM 145 O ARG A 8 1.659 5.837 -12.390 1.00 0.00 O ATOM 146 CB ARG A 8 2.080 6.106 -9.363 1.00 0.00 C ATOM 147 CG ARG A 8 1.843 5.736 -7.897 1.00 0.00 C ATOM 148 CD ARG A 8 3.063 6.080 -7.041 1.00 0.00 C ATOM 149 NE ARG A 8 2.984 7.487 -6.589 1.00 0.00 N ATOM 150 CZ ARG A 8 3.759 8.013 -5.631 1.00 0.00 C ATOM 151 NH1 ARG A 8 4.676 7.253 -5.018 1.00 0.00 N ATOM 152 NH2 ARG A 8 3.617 9.300 -5.285 1.00 0.00 N ATOM 0 H ARG A 8 0.061 4.595 -8.817 1.00 0.00 H new ATOM 0 HA ARG A 8 0.436 7.044 -10.376 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.818 5.432 -9.797 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.492 7.113 -9.426 1.00 0.00 H new ATOM 0 HG2 ARG A 8 0.969 6.267 -7.521 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.627 4.671 -7.817 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.112 5.415 -6.179 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.976 5.925 -7.616 1.00 0.00 H new ATOM 0 HE ARG A 8 2.296 8.094 -7.035 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.785 6.273 -5.281 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.266 7.654 -4.289 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.919 9.879 -5.751 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.207 9.700 -4.556 1.00 0.00 H new ATOM 166 N LYS A 9 0.550 4.061 -11.534 1.00 0.00 N ATOM 167 CA LYS A 9 0.722 3.241 -12.721 1.00 0.00 C ATOM 168 C LYS A 9 -0.111 3.824 -13.864 1.00 0.00 C ATOM 169 O LYS A 9 0.230 3.658 -15.034 1.00 0.00 O ATOM 170 CB LYS A 9 0.403 1.777 -12.412 1.00 0.00 C ATOM 171 CG LYS A 9 -1.083 1.482 -12.630 1.00 0.00 C ATOM 172 CD LYS A 9 -1.305 0.718 -13.937 1.00 0.00 C ATOM 173 CE LYS A 9 -2.379 -0.358 -13.767 1.00 0.00 C ATOM 174 NZ LYS A 9 -1.761 -1.701 -13.697 1.00 0.00 N ATOM 0 H LYS A 9 0.035 3.612 -10.776 1.00 0.00 H new ATOM 0 HA LYS A 9 1.762 3.255 -13.046 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.004 1.128 -13.049 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.675 1.552 -11.381 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.468 0.898 -11.794 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.644 2.417 -12.651 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.602 1.413 -14.723 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.370 0.257 -14.256 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.953 -0.167 -12.860 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.079 -0.316 -14.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.504 -2.419 -13.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.233 -1.886 -14.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.111 -1.742 -12.886 1.00 0.00 H new ATOM 188 N ILE A 10 -1.189 4.496 -13.485 1.00 0.00 N ATOM 189 CA ILE A 10 -2.074 5.105 -14.463 1.00 0.00 C ATOM 190 C ILE A 10 -1.295 6.145 -15.271 1.00 0.00 C ATOM 191 O ILE A 10 -1.188 6.035 -16.492 1.00 0.00 O ATOM 192 CB ILE A 10 -3.322 5.666 -13.780 1.00 0.00 C ATOM 193 CG1 ILE A 10 -2.955 6.421 -12.501 1.00 0.00 C ATOM 194 CG2 ILE A 10 -4.348 4.561 -13.519 1.00 0.00 C ATOM 195 CD1 ILE A 10 -3.349 7.896 -12.602 1.00 0.00 C ATOM 0 H ILE A 10 -1.469 4.632 -12.514 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.434 4.357 -15.169 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.787 6.384 -14.455 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.457 5.964 -11.648 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.883 6.339 -12.321 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.226 4.987 -13.033 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.642 4.107 -14.465 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.908 3.801 -12.873 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.077 8.409 -11.680 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.826 8.356 -13.441 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.425 7.975 -12.758 1.00 0.00 H new ATOM 207 N ILE A 11 -0.771 7.131 -14.558 1.00 0.00 N ATOM 208 CA ILE A 11 -0.006 8.190 -15.193 1.00 0.00 C ATOM 209 C ILE A 11 1.214 7.584 -15.890 1.00 0.00 C ATOM 210 O ILE A 11 1.885 8.256 -16.672 1.00 0.00 O ATOM 211 CB ILE A 11 0.345 9.281 -14.179 1.00 0.00 C ATOM 212 CG1 ILE A 11 0.904 10.521 -14.879 1.00 0.00 C ATOM 213 CG2 ILE A 11 1.299 8.748 -13.108 1.00 0.00 C ATOM 214 CD1 ILE A 11 -0.213 11.513 -15.211 1.00 0.00 C ATOM 0 H ILE A 11 -0.861 7.219 -13.546 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.602 8.682 -15.962 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.571 9.583 -13.672 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.644 11.002 -14.239 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.417 10.226 -15.794 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.532 9.543 -12.400 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.827 7.919 -12.580 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.218 8.401 -13.580 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.211 12.385 -15.708 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.939 11.037 -15.870 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.708 11.824 -14.291 1.00 0.00 H new ATOM 226 N HIS A 12 1.465 6.320 -15.581 1.00 0.00 N ATOM 227 CA HIS A 12 2.592 5.615 -16.168 1.00 0.00 C ATOM 228 C HIS A 12 2.130 4.855 -17.413 1.00 0.00 C ATOM 229 O HIS A 12 2.621 5.103 -18.514 1.00 0.00 O ATOM 230 CB HIS A 12 3.263 4.708 -15.135 1.00 0.00 C ATOM 231 CG HIS A 12 4.478 3.979 -15.656 1.00 0.00 C ATOM 232 ND1 HIS A 12 4.644 3.202 -16.765 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 5.703 4.005 -15.011 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 5.902 2.778 -16.796 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 6.560 3.275 -15.710 1.00 0.00 N flip ATOM 0 H HIS A 12 0.907 5.766 -14.932 1.00 0.00 H new ATOM 0 HA HIS A 12 3.350 6.332 -16.483 1.00 0.00 H new ATOM 0 HB2 HIS A 12 3.554 5.309 -14.273 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.536 3.976 -14.782 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.923 4.531 -14.094 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.333 2.144 -17.556 1.00 0.00 H new ATOM 0 HE2 HIS A 12 7.540 3.113 -15.477 1.00 0.00 H new ATOM 244 N ILE A 13 1.192 3.946 -17.198 1.00 0.00 N ATOM 245 CA ILE A 13 0.658 3.148 -18.289 1.00 0.00 C ATOM 246 C ILE A 13 0.141 4.077 -19.389 1.00 0.00 C ATOM 247 O ILE A 13 0.387 3.842 -20.571 1.00 0.00 O ATOM 248 CB ILE A 13 -0.393 2.165 -17.770 1.00 0.00 C ATOM 249 CG1 ILE A 13 0.235 1.138 -16.825 1.00 0.00 C ATOM 250 CG2 ILE A 13 -1.139 1.498 -18.928 1.00 0.00 C ATOM 251 CD1 ILE A 13 1.732 0.985 -17.100 1.00 0.00 C ATOM 0 H ILE A 13 0.787 3.744 -16.284 1.00 0.00 H new ATOM 0 HA ILE A 13 1.443 2.535 -18.732 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.129 2.725 -17.193 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.081 1.448 -15.791 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -0.261 0.175 -16.947 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.880 0.804 -18.532 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -1.639 2.260 -19.526 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -0.430 0.954 -19.552 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.154 0.250 -16.415 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.881 0.652 -18.127 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.229 1.944 -16.954 1.00 0.00 H new ATOM 263 N ILE A 14 -0.564 5.114 -18.961 1.00 0.00 N ATOM 264 CA ILE A 14 -1.118 6.079 -19.895 1.00 0.00 C ATOM 265 C ILE A 14 0.022 6.752 -20.662 1.00 0.00 C ATOM 266 O ILE A 14 -0.066 6.939 -21.875 1.00 0.00 O ATOM 267 CB ILE A 14 -2.034 7.064 -19.167 1.00 0.00 C ATOM 268 CG1 ILE A 14 -3.200 6.335 -18.495 1.00 0.00 C ATOM 269 CG2 ILE A 14 -2.517 8.166 -20.113 1.00 0.00 C ATOM 270 CD1 ILE A 14 -3.864 7.220 -17.438 1.00 0.00 C ATOM 0 H ILE A 14 -0.764 5.307 -17.980 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.747 5.579 -20.631 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.457 7.546 -18.378 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.935 6.047 -19.247 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.841 5.416 -18.032 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -3.166 8.853 -19.570 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.658 8.712 -20.504 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.071 7.720 -20.939 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.689 6.678 -16.976 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.133 7.487 -16.675 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.244 8.127 -17.909 1.00 0.00 H new ATOM 282 N LYS A 15 1.067 7.097 -19.923 1.00 0.00 N ATOM 283 CA LYS A 15 2.223 7.745 -20.519 1.00 0.00 C ATOM 284 C LYS A 15 3.048 6.706 -21.280 1.00 0.00 C ATOM 285 O LYS A 15 3.373 6.903 -22.450 1.00 0.00 O ATOM 286 CB LYS A 15 3.019 8.504 -19.455 1.00 0.00 C ATOM 287 CG LYS A 15 2.872 10.016 -19.634 1.00 0.00 C ATOM 288 CD LYS A 15 4.238 10.684 -19.799 1.00 0.00 C ATOM 289 CE LYS A 15 4.167 12.172 -19.448 1.00 0.00 C ATOM 290 NZ LYS A 15 5.184 12.513 -18.429 1.00 0.00 N ATOM 0 H LYS A 15 1.137 6.940 -18.918 1.00 0.00 H new ATOM 0 HA LYS A 15 1.908 8.496 -21.244 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.672 8.216 -18.462 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.072 8.228 -19.517 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.254 10.224 -20.507 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.358 10.440 -18.771 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.968 10.190 -19.158 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.583 10.565 -20.826 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.327 12.771 -20.344 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.173 12.416 -19.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.122 13.526 -18.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.014 11.955 -17.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.132 12.298 -18.799 1.00 0.00 H new ATOM 304 N LYS A 16 3.364 5.623 -20.586 1.00 0.00 N ATOM 305 CA LYS A 16 4.145 4.553 -21.182 1.00 0.00 C ATOM 306 C LYS A 16 3.334 3.899 -22.303 1.00 0.00 C ATOM 307 O LYS A 16 3.843 3.695 -23.404 1.00 0.00 O ATOM 308 CB LYS A 16 4.614 3.570 -20.108 1.00 0.00 C ATOM 309 CG LYS A 16 5.976 2.973 -20.469 1.00 0.00 C ATOM 310 CD LYS A 16 6.082 2.718 -21.973 1.00 0.00 C ATOM 311 CE LYS A 16 7.245 1.774 -22.289 1.00 0.00 C ATOM 312 NZ LYS A 16 6.739 0.488 -22.820 1.00 0.00 N ATOM 0 H LYS A 16 3.093 5.463 -19.616 1.00 0.00 H new ATOM 0 HA LYS A 16 5.053 4.951 -21.635 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.680 4.080 -19.147 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.881 2.771 -19.996 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.769 3.652 -20.155 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.123 2.039 -19.927 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.150 2.288 -22.339 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.224 3.663 -22.497 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.910 2.238 -23.017 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.832 1.596 -21.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.541 -0.141 -23.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.122 0.039 -22.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.198 0.661 -23.691 1.00 0.00 H new ATOM 326 N TYR A 17 2.087 3.589 -21.984 1.00 0.00 N ATOM 327 CA TYR A 17 1.201 2.963 -22.950 1.00 0.00 C ATOM 328 C TYR A 17 0.268 3.994 -23.588 1.00 0.00 C ATOM 329 O TYR A 17 0.421 4.332 -24.761 1.00 0.00 O ATOM 330 CB TYR A 17 0.362 1.954 -22.161 1.00 0.00 C ATOM 331 CG TYR A 17 0.488 0.514 -22.662 1.00 0.00 C ATOM 332 CD1 TYR A 17 0.226 0.218 -23.984 1.00 0.00 C ATOM 333 CD2 TYR A 17 0.863 -0.489 -21.791 1.00 0.00 C ATOM 334 CE1 TYR A 17 0.345 -1.138 -24.455 1.00 0.00 C ATOM 335 CE2 TYR A 17 0.982 -1.844 -22.262 1.00 0.00 C ATOM 336 CZ TYR A 17 0.717 -2.102 -23.571 1.00 0.00 C ATOM 337 OH TYR A 17 0.829 -3.382 -24.016 1.00 0.00 O ATOM 0 H TYR A 17 1.669 3.760 -21.070 1.00 0.00 H new ATOM 0 HA TYR A 17 1.775 2.496 -23.750 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.659 1.991 -21.113 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.685 2.253 -22.206 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.068 1.003 -24.665 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.067 -0.257 -20.756 1.00 0.00 H new ATOM 0 HE1 TYR A 17 0.143 -1.384 -25.487 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.275 -2.638 -21.591 1.00 0.00 H new ATOM 0 HH TYR A 17 1.103 -3.963 -23.276 1.00 0.00 H new ATOM 347 N GLY A 18 -0.677 4.465 -22.789 1.00 0.00 N ATOM 348 CA GLY A 18 -1.634 5.451 -23.261 1.00 0.00 C ATOM 349 C GLY A 18 -1.006 6.363 -24.318 1.00 0.00 C ATOM 350 O GLY A 18 -1.429 7.505 -24.487 1.00 0.00 O ATOM 0 H GLY A 18 -0.801 4.182 -21.817 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.504 4.946 -23.681 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.988 6.050 -22.422 1.00 0.00 H new