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=-2.6,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 -2.568 -3.917 -3.542 1.00 0.00 N ATOM 105 CA ILE A 6 -2.852 -5.126 -4.296 1.00 0.00 C ATOM 106 C ILE A 6 -3.963 -5.910 -3.595 1.00 0.00 C ATOM 107 O ILE A 6 -4.969 -6.256 -4.213 1.00 0.00 O ATOM 108 CB ILE A 6 -1.572 -5.936 -4.514 1.00 0.00 C ATOM 109 CG1 ILE A 6 -0.501 -5.091 -5.208 1.00 0.00 C ATOM 110 CG2 ILE A 6 -1.864 -7.230 -5.276 1.00 0.00 C ATOM 111 CD1 ILE A 6 0.550 -5.980 -5.876 1.00 0.00 C ATOM 0 HA ILE A 6 -3.217 -4.876 -5.292 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.177 -6.220 -3.539 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.967 -4.448 -5.955 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.020 -4.437 -4.480 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.937 -7.786 -5.417 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.568 -7.837 -4.706 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.295 -6.990 -6.248 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.299 -5.355 -6.362 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.031 -6.604 -5.123 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.069 -6.615 -6.620 1.00 0.00 H new ATOM 123 N ILE A 7 -3.744 -6.167 -2.314 1.00 0.00 N ATOM 124 CA ILE A 7 -4.715 -6.904 -1.522 1.00 0.00 C ATOM 125 C ILE A 7 -6.121 -6.396 -1.846 1.00 0.00 C ATOM 126 O ILE A 7 -7.083 -7.162 -1.817 1.00 0.00 O ATOM 127 CB ILE A 7 -4.361 -6.828 -0.035 1.00 0.00 C ATOM 128 CG1 ILE A 7 -4.558 -8.185 0.645 1.00 0.00 C ATOM 129 CG2 ILE A 7 -5.151 -5.718 0.661 1.00 0.00 C ATOM 130 CD1 ILE A 7 -5.873 -8.832 0.206 1.00 0.00 C ATOM 0 H ILE A 7 -2.909 -5.878 -1.805 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.691 -7.963 -1.778 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.305 -6.574 0.052 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.725 -8.843 0.399 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.555 -8.057 1.727 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.880 -5.686 1.716 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.918 -4.760 0.197 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.219 -5.917 0.566 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.989 -9.795 0.704 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.706 -8.182 0.475 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.863 -8.981 -0.874 1.00 0.00 H new ATOM 142 N ARG A 8 -6.196 -5.108 -2.147 1.00 0.00 N ATOM 143 CA ARG A 8 -7.469 -4.490 -2.476 1.00 0.00 C ATOM 144 C ARG A 8 -7.656 -4.435 -3.994 1.00 0.00 C ATOM 145 O ARG A 8 -8.777 -4.294 -4.480 1.00 0.00 O ATOM 146 CB ARG A 8 -7.556 -3.072 -1.907 1.00 0.00 C ATOM 147 CG ARG A 8 -6.464 -2.833 -0.862 1.00 0.00 C ATOM 148 CD ARG A 8 -6.709 -1.528 -0.102 1.00 0.00 C ATOM 149 NE ARG A 8 -7.545 -1.786 1.092 1.00 0.00 N ATOM 150 CZ ARG A 8 -7.620 -0.965 2.148 1.00 0.00 C ATOM 151 NH1 ARG A 8 -6.911 0.171 2.165 1.00 0.00 N ATOM 152 NH2 ARG A 8 -8.404 -1.281 3.187 1.00 0.00 N ATOM 0 H ARG A 8 -5.396 -4.476 -2.170 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.257 -5.097 -2.031 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.458 -2.346 -2.714 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.536 -2.917 -1.456 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.438 -3.667 -0.161 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.490 -2.796 -1.350 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.758 -1.088 0.198 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.203 -0.806 -0.753 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.099 -2.642 1.112 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.314 0.411 1.374 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.968 0.796 2.969 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.944 -2.146 3.174 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.461 -0.656 3.991 1.00 0.00 H new ATOM 166 N LYS A 9 -6.541 -4.549 -4.700 1.00 0.00 N ATOM 167 CA LYS A 9 -6.567 -4.514 -6.152 1.00 0.00 C ATOM 168 C LYS A 9 -7.201 -5.803 -6.678 1.00 0.00 C ATOM 169 O LYS A 9 -7.790 -5.815 -7.758 1.00 0.00 O ATOM 170 CB LYS A 9 -5.167 -4.246 -6.708 1.00 0.00 C ATOM 171 CG LYS A 9 -4.477 -5.552 -7.108 1.00 0.00 C ATOM 172 CD LYS A 9 -3.127 -5.277 -7.772 1.00 0.00 C ATOM 173 CE LYS A 9 -2.909 -6.198 -8.974 1.00 0.00 C ATOM 174 NZ LYS A 9 -2.192 -5.482 -10.053 1.00 0.00 N ATOM 0 H LYS A 9 -5.613 -4.666 -4.293 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.186 -3.688 -6.501 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.235 -3.587 -7.573 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.567 -3.728 -5.959 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.332 -6.176 -6.226 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.116 -6.110 -7.792 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.081 -4.237 -8.094 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.325 -5.422 -7.048 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.337 -7.074 -8.669 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.870 -6.557 -9.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.052 -6.122 -10.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.752 -4.659 -10.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.267 -5.161 -9.702 1.00 0.00 H new ATOM 188 N ILE A 10 -7.059 -6.858 -5.889 1.00 0.00 N ATOM 189 CA ILE A 10 -7.611 -8.150 -6.261 1.00 0.00 C ATOM 190 C ILE A 10 -9.130 -8.031 -6.400 1.00 0.00 C ATOM 191 O ILE A 10 -9.682 -8.295 -7.467 1.00 0.00 O ATOM 192 CB ILE A 10 -7.167 -9.228 -5.270 1.00 0.00 C ATOM 193 CG1 ILE A 10 -7.263 -8.722 -3.829 1.00 0.00 C ATOM 194 CG2 ILE A 10 -5.763 -9.737 -5.606 1.00 0.00 C ATOM 195 CD1 ILE A 10 -8.244 -9.568 -3.015 1.00 0.00 C ATOM 0 H ILE A 10 -6.570 -6.845 -4.994 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.226 -8.463 -7.231 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.847 -10.075 -5.360 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.278 -8.752 -3.363 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.586 -7.681 -3.826 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.472 -10.502 -4.887 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.761 -10.163 -6.609 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.056 -8.909 -5.562 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.293 -9.187 -1.995 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.233 -9.517 -3.470 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.905 -10.604 -3.000 1.00 0.00 H new ATOM 207 N ILE A 11 -9.762 -7.633 -5.306 1.00 0.00 N ATOM 208 CA ILE A 11 -11.207 -7.475 -5.292 1.00 0.00 C ATOM 209 C ILE A 11 -11.609 -6.414 -6.318 1.00 0.00 C ATOM 210 O ILE A 11 -12.790 -6.264 -6.630 1.00 0.00 O ATOM 211 CB ILE A 11 -11.700 -7.178 -3.874 1.00 0.00 C ATOM 212 CG1 ILE A 11 -13.227 -7.235 -3.802 1.00 0.00 C ATOM 213 CG2 ILE A 11 -11.152 -5.841 -3.372 1.00 0.00 C ATOM 214 CD1 ILE A 11 -13.688 -8.120 -2.642 1.00 0.00 C ATOM 0 H ILE A 11 -9.300 -7.415 -4.423 1.00 0.00 H new ATOM 0 HA ILE A 11 -11.695 -8.404 -5.586 1.00 0.00 H new ATOM 0 HB ILE A 11 -11.317 -7.953 -3.210 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -13.627 -6.229 -3.678 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -13.625 -7.622 -4.740 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -11.517 -5.654 -2.362 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -10.063 -5.875 -3.363 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -11.485 -5.040 -4.032 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -14.777 -8.144 -2.613 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -13.307 -9.131 -2.782 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -13.309 -7.716 -1.703 1.00 0.00 H new ATOM 226 N HIS A 12 -10.606 -5.705 -6.814 1.00 0.00 N ATOM 227 CA HIS A 12 -10.841 -4.663 -7.798 1.00 0.00 C ATOM 228 C HIS A 12 -10.655 -5.234 -9.205 1.00 0.00 C ATOM 229 O HIS A 12 -11.583 -5.221 -10.012 1.00 0.00 O ATOM 230 CB HIS A 12 -9.948 -3.450 -7.528 1.00 0.00 C ATOM 231 CG HIS A 12 -10.173 -2.298 -8.479 1.00 0.00 C ATOM 232 ND1 HIS A 12 -10.181 -2.257 -9.842 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 -10.423 -1.007 -8.047 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 -10.424 -1.009 -10.223 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 -10.574 -0.232 -9.111 1.00 0.00 N flip ATOM 0 H HIS A 12 -9.628 -5.832 -6.553 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.869 -4.310 -7.720 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.120 -3.105 -6.508 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.905 -3.759 -7.588 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.485 -0.686 -7.018 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.492 -0.665 -11.245 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.768 0.769 -9.101 1.00 0.00 H new ATOM 244 N ILE A 13 -9.449 -5.722 -9.457 1.00 0.00 N ATOM 245 CA ILE A 13 -9.129 -6.296 -10.752 1.00 0.00 C ATOM 246 C ILE A 13 -10.139 -7.398 -11.080 1.00 0.00 C ATOM 247 O ILE A 13 -10.630 -7.480 -12.205 1.00 0.00 O ATOM 248 CB ILE A 13 -7.674 -6.767 -10.785 1.00 0.00 C ATOM 249 CG1 ILE A 13 -6.712 -5.586 -10.640 1.00 0.00 C ATOM 250 CG2 ILE A 13 -7.390 -7.585 -12.047 1.00 0.00 C ATOM 251 CD1 ILE A 13 -7.376 -4.281 -11.083 1.00 0.00 C ATOM 0 H ILE A 13 -8.681 -5.731 -8.785 1.00 0.00 H new ATOM 0 HA ILE A 13 -9.213 -5.541 -11.534 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.509 -7.424 -9.931 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.390 -5.500 -9.602 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.818 -5.765 -11.238 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.349 -7.907 -12.045 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.040 -8.459 -12.068 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -7.578 -6.972 -12.928 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.671 -3.457 -10.970 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -7.675 -4.362 -12.128 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.255 -4.093 -10.467 1.00 0.00 H new ATOM 263 N ILE A 14 -10.419 -8.217 -10.077 1.00 0.00 N ATOM 264 CA ILE A 14 -11.362 -9.310 -10.244 1.00 0.00 C ATOM 265 C ILE A 14 -12.739 -8.742 -10.594 1.00 0.00 C ATOM 266 O ILE A 14 -13.423 -9.260 -11.475 1.00 0.00 O ATOM 267 CB ILE A 14 -11.364 -10.210 -9.007 1.00 0.00 C ATOM 268 CG1 ILE A 14 -9.978 -10.810 -8.763 1.00 0.00 C ATOM 269 CG2 ILE A 14 -12.444 -11.288 -9.115 1.00 0.00 C ATOM 270 CD1 ILE A 14 -9.827 -11.269 -7.311 1.00 0.00 C ATOM 0 H ILE A 14 -10.009 -8.146 -9.146 1.00 0.00 H new ATOM 0 HA ILE A 14 -11.061 -9.949 -11.074 1.00 0.00 H new ATOM 0 HB ILE A 14 -11.607 -9.597 -8.139 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -9.820 -11.655 -9.433 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.212 -10.071 -8.996 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -12.424 -11.914 -8.223 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -13.422 -10.815 -9.205 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -12.257 -11.904 -9.995 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.833 -11.691 -7.164 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -9.961 -10.417 -6.644 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.579 -12.026 -7.089 1.00 0.00 H new ATOM 282 N LYS A 15 -13.104 -7.684 -9.885 1.00 0.00 N ATOM 283 CA LYS A 15 -14.387 -7.039 -10.109 1.00 0.00 C ATOM 284 C LYS A 15 -14.318 -6.210 -11.393 1.00 0.00 C ATOM 285 O LYS A 15 -15.171 -6.346 -12.269 1.00 0.00 O ATOM 286 CB LYS A 15 -14.803 -6.232 -8.877 1.00 0.00 C ATOM 287 CG LYS A 15 -15.977 -6.898 -8.157 1.00 0.00 C ATOM 288 CD LYS A 15 -17.162 -5.937 -8.035 1.00 0.00 C ATOM 289 CE LYS A 15 -16.962 -4.967 -6.869 1.00 0.00 C ATOM 290 NZ LYS A 15 -17.647 -3.683 -7.140 1.00 0.00 N ATOM 0 H LYS A 15 -12.534 -7.257 -9.155 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.169 -7.785 -10.252 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -13.958 -6.141 -8.195 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -15.081 -5.222 -9.176 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.283 -7.791 -8.702 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.663 -7.222 -7.165 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.278 -5.377 -8.963 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -18.081 -6.504 -7.888 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -17.352 -5.407 -5.951 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -15.898 -4.792 -6.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -17.501 -3.036 -6.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.256 -3.257 -8.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -18.665 -3.853 -7.267 1.00 0.00 H new ATOM 304 N LYS A 16 -13.297 -5.370 -11.463 1.00 0.00 N ATOM 305 CA LYS A 16 -13.106 -4.519 -12.626 1.00 0.00 C ATOM 306 C LYS A 16 -12.796 -5.390 -13.845 1.00 0.00 C ATOM 307 O LYS A 16 -13.392 -5.213 -14.906 1.00 0.00 O ATOM 308 CB LYS A 16 -12.043 -3.455 -12.343 1.00 0.00 C ATOM 309 CG LYS A 16 -12.351 -2.158 -13.094 1.00 0.00 C ATOM 310 CD LYS A 16 -12.929 -2.451 -14.480 1.00 0.00 C ATOM 311 CE LYS A 16 -12.863 -1.212 -15.374 1.00 0.00 C ATOM 312 NZ LYS A 16 -14.147 -1.016 -16.084 1.00 0.00 N ATOM 0 H LYS A 16 -12.593 -5.260 -10.734 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.021 -3.970 -12.851 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.998 -3.257 -11.272 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.063 -3.827 -12.640 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -13.059 -1.560 -12.520 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.441 -1.566 -13.193 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.376 -3.268 -14.943 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -13.964 -2.780 -14.384 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.636 -0.333 -14.771 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.054 -1.320 -16.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.085 -0.171 -16.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.348 -1.848 -16.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -14.912 -0.891 -15.390 1.00 0.00 H new ATOM 326 N TYR A 17 -11.864 -6.311 -13.652 1.00 0.00 N ATOM 327 CA TYR A 17 -11.467 -7.210 -14.722 1.00 0.00 C ATOM 328 C TYR A 17 -12.151 -8.571 -14.578 1.00 0.00 C ATOM 329 O TYR A 17 -13.040 -8.909 -15.358 1.00 0.00 O ATOM 330 CB TYR A 17 -9.955 -7.395 -14.579 1.00 0.00 C ATOM 331 CG TYR A 17 -9.158 -6.987 -15.820 1.00 0.00 C ATOM 332 CD1 TYR A 17 -9.328 -7.673 -17.005 1.00 0.00 C ATOM 333 CD2 TYR A 17 -8.269 -5.934 -15.753 1.00 0.00 C ATOM 334 CE1 TYR A 17 -8.578 -7.289 -18.173 1.00 0.00 C ATOM 335 CE2 TYR A 17 -7.518 -5.550 -16.921 1.00 0.00 C ATOM 336 CZ TYR A 17 -7.710 -6.247 -18.073 1.00 0.00 C ATOM 337 OH TYR A 17 -7.001 -5.884 -19.176 1.00 0.00 O ATOM 0 H TYR A 17 -11.372 -6.454 -12.770 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.748 -6.799 -15.692 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -9.607 -6.810 -13.728 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.747 -8.441 -14.354 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.023 -8.498 -17.057 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.136 -5.398 -14.825 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.702 -7.817 -19.107 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.819 -4.728 -16.883 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.422 -5.124 -18.957 1.00 0.00 H new ATOM 347 N GLY A 18 -11.711 -9.315 -13.574 1.00 0.00 N ATOM 348 CA GLY A 18 -12.271 -10.631 -13.316 1.00 0.00 C ATOM 349 C GLY A 18 -13.745 -10.689 -13.720 1.00 0.00 C ATOM 350 O GLY A 18 -14.098 -11.334 -14.705 1.00 0.00 O ATOM 0 H GLY A 18 -10.973 -9.032 -12.929 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.709 -11.384 -13.869 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.171 -10.872 -12.258 1.00 0.00 H new