USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 147 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -4.81! C(o=-6.4!,f=-4.8!) 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 80 N ARG A 5 7.418 7.635 4.460 1.00 0.00 N ATOM 81 CA ARG A 5 8.597 8.467 4.291 1.00 0.00 C ATOM 82 C ARG A 5 8.641 9.042 2.874 1.00 0.00 C ATOM 83 O ARG A 5 9.333 10.028 2.622 1.00 0.00 O ATOM 84 CB ARG A 5 9.876 7.670 4.551 1.00 0.00 C ATOM 85 CG ARG A 5 10.974 8.567 5.125 1.00 0.00 C ATOM 86 CD ARG A 5 10.794 8.758 6.632 1.00 0.00 C ATOM 87 NE ARG A 5 10.624 10.195 6.944 1.00 0.00 N ATOM 88 CZ ARG A 5 10.417 10.677 8.177 1.00 0.00 C ATOM 89 NH1 ARG A 5 10.355 9.840 9.221 1.00 0.00 N ATOM 90 NH2 ARG A 5 10.273 11.996 8.365 1.00 0.00 N ATOM 0 HA ARG A 5 8.536 9.279 5.015 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.667 6.856 5.245 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.221 7.216 3.622 1.00 0.00 H new ATOM 0 HG2 ARG A 5 11.950 8.126 4.925 1.00 0.00 H new ATOM 0 HG3 ARG A 5 10.954 9.536 4.627 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.925 8.197 6.977 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.660 8.362 7.163 1.00 0.00 H new ATOM 0 HE ARG A 5 10.667 10.860 6.172 1.00 0.00 H new ATOM 0 HH11 ARG A 5 10.465 8.836 9.077 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.197 10.206 10.160 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.321 12.633 7.570 1.00 0.00 H new ATOM 0 HH22 ARG A 5 10.115 12.363 9.303 1.00 0.00 H new ATOM 104 N ILE A 6 7.895 8.402 1.986 1.00 0.00 N ATOM 105 CA ILE A 6 7.841 8.838 0.601 1.00 0.00 C ATOM 106 C ILE A 6 7.981 10.360 0.544 1.00 0.00 C ATOM 107 O ILE A 6 8.570 10.898 -0.393 1.00 0.00 O ATOM 108 CB ILE A 6 6.575 8.311 -0.078 1.00 0.00 C ATOM 109 CG1 ILE A 6 6.638 6.792 -0.254 1.00 0.00 C ATOM 110 CG2 ILE A 6 6.322 9.032 -1.403 1.00 0.00 C ATOM 111 CD1 ILE A 6 5.834 6.348 -1.477 1.00 0.00 C ATOM 0 H ILE A 6 7.323 7.585 2.199 1.00 0.00 H new ATOM 0 HA ILE A 6 8.675 8.419 0.037 1.00 0.00 H new ATOM 0 HB ILE A 6 5.726 8.524 0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 6 7.676 6.478 -0.363 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.249 6.302 0.639 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.416 8.638 -1.864 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.201 10.099 -1.219 1.00 0.00 H new ATOM 0 HG23 ILE A 6 7.168 8.873 -2.071 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.895 5.265 -1.579 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.792 6.642 -1.354 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.241 6.820 -2.371 1.00 0.00 H new ATOM 123 N THR A 7 7.430 11.012 1.557 1.00 0.00 N ATOM 124 CA THR A 7 7.486 12.462 1.634 1.00 0.00 C ATOM 125 C THR A 7 8.837 12.970 1.127 1.00 0.00 C ATOM 126 O THR A 7 8.908 14.012 0.477 1.00 0.00 O ATOM 127 CB THR A 7 7.186 12.871 3.077 1.00 0.00 C ATOM 128 OG1 THR A 7 5.830 13.308 3.039 1.00 0.00 O ATOM 129 CG2 THR A 7 7.966 14.114 3.508 1.00 0.00 C ATOM 0 H THR A 7 6.942 10.563 2.332 1.00 0.00 H new ATOM 0 HA THR A 7 6.737 12.922 0.989 1.00 0.00 H new ATOM 0 HB THR A 7 7.424 12.044 3.745 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.552 13.590 3.935 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.716 14.361 4.540 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.035 13.917 3.431 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.703 14.951 2.861 1.00 0.00 H new ATOM 137 N ARG A 8 9.876 12.212 1.445 1.00 0.00 N ATOM 138 CA ARG A 8 11.221 12.573 1.030 1.00 0.00 C ATOM 139 C ARG A 8 11.322 12.579 -0.497 1.00 0.00 C ATOM 140 O ARG A 8 11.900 13.495 -1.081 1.00 0.00 O ATOM 141 CB ARG A 8 12.253 11.597 1.598 1.00 0.00 C ATOM 142 CG ARG A 8 11.735 10.159 1.546 1.00 0.00 C ATOM 143 CD ARG A 8 12.759 9.230 0.890 1.00 0.00 C ATOM 144 NE ARG A 8 13.754 8.785 1.891 1.00 0.00 N ATOM 145 CZ ARG A 8 13.583 7.735 2.705 1.00 0.00 C ATOM 146 NH1 ARG A 8 12.454 7.015 2.642 1.00 0.00 N ATOM 147 NH2 ARG A 8 14.540 7.405 3.583 1.00 0.00 N ATOM 0 H ARG A 8 9.814 11.349 1.985 1.00 0.00 H new ATOM 0 HA ARG A 8 11.430 13.571 1.415 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.181 11.674 1.032 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.485 11.867 2.628 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.517 9.811 2.556 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.799 10.126 0.988 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.254 8.366 0.458 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.260 9.748 0.072 1.00 0.00 H new ATOM 0 HE ARG A 8 14.625 9.311 1.966 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.725 7.267 1.974 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.324 6.215 3.262 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.399 7.953 3.632 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.410 6.605 4.203 1.00 0.00 H new ATOM 161 N LYS A 9 10.750 11.548 -1.100 1.00 0.00 N ATOM 162 CA LYS A 9 10.768 11.423 -2.548 1.00 0.00 C ATOM 163 C LYS A 9 9.895 12.520 -3.161 1.00 0.00 C ATOM 164 O LYS A 9 10.177 13.002 -4.257 1.00 0.00 O ATOM 165 CB LYS A 9 10.364 10.009 -2.969 1.00 0.00 C ATOM 166 CG LYS A 9 11.513 9.022 -2.752 1.00 0.00 C ATOM 167 CD LYS A 9 11.605 8.025 -3.908 1.00 0.00 C ATOM 168 CE LYS A 9 12.076 6.655 -3.415 1.00 0.00 C ATOM 169 NZ LYS A 9 11.757 5.608 -4.411 1.00 0.00 N ATOM 0 H LYS A 9 10.271 10.791 -0.613 1.00 0.00 H new ATOM 0 HA LYS A 9 11.778 11.568 -2.930 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.493 9.690 -2.396 1.00 0.00 H new ATOM 0 HB3 LYS A 9 10.073 10.008 -4.019 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.453 9.567 -2.661 1.00 0.00 H new ATOM 0 HG3 LYS A 9 11.364 8.485 -1.815 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.631 7.928 -4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.296 8.401 -4.663 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.151 6.677 -3.233 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.597 6.419 -2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.083 4.685 -4.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.729 5.576 -4.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.234 5.826 -5.309 1.00 0.00 H new ATOM 183 N ILE A 10 8.853 12.882 -2.427 1.00 0.00 N ATOM 184 CA ILE A 10 7.938 13.913 -2.885 1.00 0.00 C ATOM 185 C ILE A 10 8.716 15.208 -3.130 1.00 0.00 C ATOM 186 O ILE A 10 8.583 15.826 -4.185 1.00 0.00 O ATOM 187 CB ILE A 10 6.774 14.071 -1.903 1.00 0.00 C ATOM 188 CG1 ILE A 10 6.132 12.718 -1.592 1.00 0.00 C ATOM 189 CG2 ILE A 10 5.753 15.085 -2.423 1.00 0.00 C ATOM 190 CD1 ILE A 10 5.079 12.357 -2.642 1.00 0.00 C ATOM 0 H ILE A 10 8.622 12.480 -1.519 1.00 0.00 H new ATOM 0 HA ILE A 10 7.487 13.627 -3.835 1.00 0.00 H new ATOM 0 HB ILE A 10 7.168 14.463 -0.965 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.900 11.945 -1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.671 12.748 -0.605 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.936 15.179 -1.707 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.236 16.054 -2.552 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.359 14.746 -3.381 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.638 11.391 -2.398 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.300 13.119 -2.653 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.548 12.304 -3.624 1.00 0.00 H new ATOM 202 N ILE A 11 9.510 15.580 -2.137 1.00 0.00 N ATOM 203 CA ILE A 11 10.309 16.790 -2.231 1.00 0.00 C ATOM 204 C ILE A 11 11.416 16.586 -3.267 1.00 0.00 C ATOM 205 O ILE A 11 11.792 17.521 -3.972 1.00 0.00 O ATOM 206 CB ILE A 11 10.827 17.199 -0.851 1.00 0.00 C ATOM 207 CG1 ILE A 11 11.723 16.111 -0.257 1.00 0.00 C ATOM 208 CG2 ILE A 11 9.670 17.563 0.083 1.00 0.00 C ATOM 209 CD1 ILE A 11 12.434 16.613 1.002 1.00 0.00 C ATOM 0 H ILE A 11 9.617 15.065 -1.263 1.00 0.00 H new ATOM 0 HA ILE A 11 9.698 17.624 -2.577 1.00 0.00 H new ATOM 0 HB ILE A 11 11.440 18.093 -0.967 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.124 15.233 -0.015 1.00 0.00 H new ATOM 0 HG13 ILE A 11 12.461 15.799 -0.996 1.00 0.00 H new ATOM 0 HG21 ILE A 11 10.065 17.850 1.057 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.109 18.396 -0.341 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.011 16.703 0.198 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.065 15.820 1.404 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.051 17.476 0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 11 11.693 16.901 1.748 1.00 0.00 H new ATOM 221 N HIS A 12 11.906 15.356 -3.327 1.00 0.00 N ATOM 222 CA HIS A 12 12.963 15.017 -4.266 1.00 0.00 C ATOM 223 C HIS A 12 12.489 15.294 -5.694 1.00 0.00 C ATOM 224 O HIS A 12 13.164 15.990 -6.451 1.00 0.00 O ATOM 225 CB HIS A 12 13.425 13.572 -4.064 1.00 0.00 C ATOM 226 CG HIS A 12 14.119 12.977 -5.266 1.00 0.00 C ATOM 227 ND1 HIS A 12 13.809 13.032 -6.593 1.00 0.00 N flip ATOM 228 CD2 HIS A 12 15.275 12.222 -5.166 1.00 0.00 C flip ATOM 229 CE1 HIS A 12 14.726 12.349 -7.267 1.00 0.00 C flip ATOM 230 NE2 HIS A 12 15.635 11.845 -6.384 1.00 0.00 N flip ATOM 0 H HIS A 12 11.591 14.583 -2.741 1.00 0.00 H new ATOM 0 HA HIS A 12 13.834 15.645 -4.082 1.00 0.00 H new ATOM 0 HB2 HIS A 12 14.102 13.533 -3.210 1.00 0.00 H new ATOM 0 HB3 HIS A 12 12.561 12.956 -3.814 1.00 0.00 H new ATOM 0 HD2 HIS A 12 15.795 11.981 -4.251 1.00 0.00 H new ATOM 0 HE1 HIS A 12 14.749 12.214 -8.338 1.00 0.00 H new ATOM 0 HE2 HIS A 12 16.449 11.277 -6.620 1.00 0.00 H new ATOM 239 N ILE A 13 11.332 14.736 -6.018 1.00 0.00 N ATOM 240 CA ILE A 13 10.761 14.914 -7.342 1.00 0.00 C ATOM 241 C ILE A 13 10.961 16.364 -7.788 1.00 0.00 C ATOM 242 O ILE A 13 11.700 16.629 -8.735 1.00 0.00 O ATOM 243 CB ILE A 13 9.299 14.461 -7.360 1.00 0.00 C ATOM 244 CG1 ILE A 13 9.164 13.023 -6.856 1.00 0.00 C ATOM 245 CG2 ILE A 13 8.686 14.642 -8.750 1.00 0.00 C ATOM 246 CD1 ILE A 13 8.811 12.072 -8.001 1.00 0.00 C ATOM 0 H ILE A 13 10.775 14.161 -5.387 1.00 0.00 H new ATOM 0 HA ILE A 13 11.275 14.283 -8.067 1.00 0.00 H new ATOM 0 HB ILE A 13 8.736 15.096 -6.675 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.098 12.707 -6.391 1.00 0.00 H new ATOM 0 HG13 ILE A 13 8.393 12.974 -6.087 1.00 0.00 H new ATOM 0 HG21 ILE A 13 7.647 14.313 -8.735 1.00 0.00 H new ATOM 0 HG22 ILE A 13 8.729 15.694 -9.033 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.244 14.049 -9.474 1.00 0.00 H new ATOM 0 HD11 ILE A 13 8.721 11.056 -7.616 1.00 0.00 H new ATOM 0 HD12 ILE A 13 7.864 12.376 -8.448 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.596 12.105 -8.757 1.00 0.00 H new ATOM 258 N ILE A 14 10.290 17.264 -7.085 1.00 0.00 N ATOM 259 CA ILE A 14 10.385 18.680 -7.397 1.00 0.00 C ATOM 260 C ILE A 14 11.855 19.059 -7.585 1.00 0.00 C ATOM 261 O ILE A 14 12.232 19.602 -8.621 1.00 0.00 O ATOM 262 CB ILE A 14 9.666 19.512 -6.333 1.00 0.00 C ATOM 263 CG1 ILE A 14 8.312 18.895 -5.976 1.00 0.00 C ATOM 264 CG2 ILE A 14 9.532 20.971 -6.776 1.00 0.00 C ATOM 265 CD1 ILE A 14 7.683 19.609 -4.778 1.00 0.00 C ATOM 0 H ILE A 14 9.678 17.040 -6.300 1.00 0.00 H new ATOM 0 HA ILE A 14 9.877 18.898 -8.336 1.00 0.00 H new ATOM 0 HB ILE A 14 10.272 19.504 -5.427 1.00 0.00 H new ATOM 0 HG12 ILE A 14 7.642 18.957 -6.834 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.439 17.837 -5.747 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.018 21.540 -6.002 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.523 21.394 -6.940 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.960 21.019 -7.702 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.722 19.151 -4.545 1.00 0.00 H new ATOM 0 HD12 ILE A 14 8.344 19.524 -3.915 1.00 0.00 H new ATOM 0 HD13 ILE A 14 7.535 20.662 -5.019 1.00 0.00 H new ATOM 277 N LYS A 15 12.646 18.756 -6.565 1.00 0.00 N ATOM 278 CA LYS A 15 14.066 19.059 -6.605 1.00 0.00 C ATOM 279 C LYS A 15 14.707 18.324 -7.784 1.00 0.00 C ATOM 280 O LYS A 15 15.824 18.644 -8.186 1.00 0.00 O ATOM 281 CB LYS A 15 14.719 18.744 -5.257 1.00 0.00 C ATOM 282 CG LYS A 15 15.307 20.007 -4.625 1.00 0.00 C ATOM 283 CD LYS A 15 15.310 19.906 -3.098 1.00 0.00 C ATOM 284 CE LYS A 15 13.910 20.145 -2.530 1.00 0.00 C ATOM 285 NZ LYS A 15 13.924 20.040 -1.054 1.00 0.00 N ATOM 0 H LYS A 15 12.330 18.304 -5.707 1.00 0.00 H new ATOM 0 HA LYS A 15 14.223 20.125 -6.769 1.00 0.00 H new ATOM 0 HB2 LYS A 15 13.981 18.306 -4.585 1.00 0.00 H new ATOM 0 HB3 LYS A 15 15.505 18.002 -5.394 1.00 0.00 H new ATOM 0 HG2 LYS A 15 16.325 20.158 -4.985 1.00 0.00 H new ATOM 0 HG3 LYS A 15 14.727 20.877 -4.934 1.00 0.00 H new ATOM 0 HD2 LYS A 15 15.666 18.921 -2.796 1.00 0.00 H new ATOM 0 HD3 LYS A 15 16.004 20.637 -2.683 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.554 21.132 -2.827 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.213 19.417 -2.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.966 20.205 -0.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.243 19.090 -0.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 14.573 20.751 -0.662 1.00 0.00 H new ATOM 299 N LYS A 16 13.971 17.353 -8.305 1.00 0.00 N ATOM 300 CA LYS A 16 14.454 16.571 -9.431 1.00 0.00 C ATOM 301 C LYS A 16 13.636 16.919 -10.676 1.00 0.00 C ATOM 302 O LYS A 16 14.176 16.985 -11.779 1.00 0.00 O ATOM 303 CB LYS A 16 14.448 15.080 -9.088 1.00 0.00 C ATOM 304 CG LYS A 16 15.837 14.468 -9.280 1.00 0.00 C ATOM 305 CD LYS A 16 16.508 15.015 -10.542 1.00 0.00 C ATOM 306 CE LYS A 16 17.225 13.902 -11.308 1.00 0.00 C ATOM 307 NZ LYS A 16 17.357 14.259 -12.739 1.00 0.00 N ATOM 0 H LYS A 16 13.045 17.090 -7.969 1.00 0.00 H new ATOM 0 HA LYS A 16 15.492 16.820 -9.652 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.125 14.942 -8.056 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.727 14.561 -9.720 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.457 14.686 -8.411 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.754 13.383 -9.349 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.759 15.479 -11.184 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.222 15.793 -10.271 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.212 13.733 -10.877 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.670 12.969 -11.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.846 13.493 -13.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.412 14.398 -13.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.906 15.138 -12.828 1.00 0.00 H new ATOM 321 N TYR A 17 12.347 17.132 -10.458 1.00 0.00 N ATOM 322 CA TYR A 17 11.449 17.471 -11.549 1.00 0.00 C ATOM 323 C TYR A 17 11.212 18.981 -11.614 1.00 0.00 C ATOM 324 O TYR A 17 10.301 19.441 -12.301 1.00 0.00 O ATOM 325 CB TYR A 17 10.124 16.772 -11.238 1.00 0.00 C ATOM 326 CG TYR A 17 9.831 15.566 -12.133 1.00 0.00 C ATOM 327 CD1 TYR A 17 10.780 14.575 -12.288 1.00 0.00 C ATOM 328 CD2 TYR A 17 8.620 15.469 -12.786 1.00 0.00 C ATOM 329 CE1 TYR A 17 10.504 13.441 -13.131 1.00 0.00 C ATOM 330 CE2 TYR A 17 8.344 14.335 -13.629 1.00 0.00 C ATOM 331 CZ TYR A 17 9.300 13.376 -13.759 1.00 0.00 C ATOM 332 OH TYR A 17 9.040 12.305 -14.555 1.00 0.00 O ATOM 0 H TYR A 17 11.903 17.076 -9.542 1.00 0.00 H new ATOM 0 HA TYR A 17 11.871 17.160 -12.504 1.00 0.00 H new ATOM 0 HB2 TYR A 17 10.132 16.446 -10.198 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.312 17.492 -11.340 1.00 0.00 H new ATOM 0 HD1 TYR A 17 11.729 14.651 -11.777 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.878 16.244 -12.665 1.00 0.00 H new ATOM 0 HE1 TYR A 17 11.237 12.659 -13.262 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.400 14.248 -14.146 1.00 0.00 H new ATOM 0 HH TYR A 17 8.142 12.392 -14.937 1.00 0.00 H new ATOM 342 N GLY A 18 12.048 19.711 -10.890 1.00 0.00 N ATOM 343 CA GLY A 18 11.941 21.160 -10.858 1.00 0.00 C ATOM 344 C GLY A 18 11.433 21.702 -12.195 1.00 0.00 C ATOM 345 O GLY A 18 10.717 22.702 -12.232 1.00 0.00 O ATOM 0 H GLY A 18 12.802 19.326 -10.321 1.00 0.00 H new ATOM 0 HA2 GLY A 18 11.264 21.461 -10.059 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.914 21.595 -10.631 1.00 0.00 H new