USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 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= -5.47! C(o=-7.3!,f=-5.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.0236) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ARG A 5 1.889 -10.495 -1.118 1.00 0.00 N ATOM 81 CA ARG A 5 1.899 -11.445 -0.019 1.00 0.00 C ATOM 82 C ARG A 5 2.250 -10.737 1.291 1.00 0.00 C ATOM 83 O ARG A 5 2.267 -11.360 2.352 1.00 0.00 O ATOM 84 CB ARG A 5 2.907 -12.568 -0.270 1.00 0.00 C ATOM 85 CG ARG A 5 2.283 -13.937 0.008 1.00 0.00 C ATOM 86 CD ARG A 5 1.640 -13.975 1.396 1.00 0.00 C ATOM 87 NE ARG A 5 1.291 -15.368 1.754 1.00 0.00 N ATOM 88 CZ ARG A 5 0.254 -16.040 1.236 1.00 0.00 C ATOM 89 NH1 ARG A 5 -0.542 -15.451 0.333 1.00 0.00 N ATOM 90 NH2 ARG A 5 0.013 -17.301 1.620 1.00 0.00 N ATOM 0 HA ARG A 5 0.901 -11.878 0.054 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.254 -12.526 -1.302 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.780 -12.426 0.366 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.532 -14.159 -0.751 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.048 -14.710 -0.064 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.326 -13.562 2.135 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.745 -13.352 1.409 1.00 0.00 H new ATOM 0 HE ARG A 5 1.877 -15.847 2.438 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.358 -14.491 0.040 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.331 -15.962 -0.061 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.619 -17.750 2.307 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.777 -17.812 1.225 1.00 0.00 H new ATOM 104 N ILE A 6 2.521 -9.446 1.175 1.00 0.00 N ATOM 105 CA ILE A 6 2.871 -8.647 2.337 1.00 0.00 C ATOM 106 C ILE A 6 2.124 -9.180 3.561 1.00 0.00 C ATOM 107 O ILE A 6 2.658 -9.177 4.668 1.00 0.00 O ATOM 108 CB ILE A 6 2.620 -7.163 2.061 1.00 0.00 C ATOM 109 CG1 ILE A 6 3.559 -6.641 0.972 1.00 0.00 C ATOM 110 CG2 ILE A 6 2.723 -6.341 3.348 1.00 0.00 C ATOM 111 CD1 ILE A 6 3.793 -5.136 1.124 1.00 0.00 C ATOM 0 H ILE A 6 2.505 -8.933 0.294 1.00 0.00 H new ATOM 0 HA ILE A 6 3.936 -8.732 2.552 1.00 0.00 H new ATOM 0 HB ILE A 6 1.602 -7.053 1.688 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.512 -7.168 1.025 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.134 -6.849 -0.010 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.540 -5.290 3.124 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.982 -6.693 4.065 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.721 -6.454 3.773 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.464 -4.791 0.337 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.841 -4.610 1.046 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.241 -4.934 2.097 1.00 0.00 H new ATOM 123 N THR A 7 0.899 -9.624 3.319 1.00 0.00 N ATOM 124 CA THR A 7 0.073 -10.160 4.388 1.00 0.00 C ATOM 125 C THR A 7 0.929 -10.954 5.377 1.00 0.00 C ATOM 126 O THR A 7 0.655 -10.959 6.576 1.00 0.00 O ATOM 127 CB THR A 7 -1.046 -10.986 3.752 1.00 0.00 C ATOM 128 OG1 THR A 7 -2.192 -10.144 3.837 1.00 0.00 O ATOM 129 CG2 THR A 7 -1.420 -12.210 4.591 1.00 0.00 C ATOM 0 H THR A 7 0.459 -9.624 2.399 1.00 0.00 H new ATOM 0 HA THR A 7 -0.385 -9.362 4.972 1.00 0.00 H new ATOM 0 HB THR A 7 -0.738 -11.308 2.757 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.964 -10.602 3.445 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.219 -12.761 4.095 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.548 -12.855 4.702 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.760 -11.887 5.575 1.00 0.00 H new ATOM 137 N ARG A 8 1.948 -11.607 4.837 1.00 0.00 N ATOM 138 CA ARG A 8 2.845 -12.403 5.656 1.00 0.00 C ATOM 139 C ARG A 8 3.618 -11.504 6.624 1.00 0.00 C ATOM 140 O ARG A 8 3.686 -11.788 7.819 1.00 0.00 O ATOM 141 CB ARG A 8 3.839 -13.180 4.790 1.00 0.00 C ATOM 142 CG ARG A 8 3.973 -14.626 5.273 1.00 0.00 C ATOM 143 CD ARG A 8 4.254 -15.571 4.103 1.00 0.00 C ATOM 144 NE ARG A 8 3.945 -16.964 4.492 1.00 0.00 N ATOM 145 CZ ARG A 8 2.707 -17.424 4.719 1.00 0.00 C ATOM 146 NH1 ARG A 8 1.655 -16.604 4.596 1.00 0.00 N ATOM 147 NH2 ARG A 8 2.522 -18.705 5.068 1.00 0.00 N ATOM 0 H ARG A 8 2.172 -11.601 3.842 1.00 0.00 H new ATOM 0 HA ARG A 8 2.238 -13.113 6.218 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.508 -13.169 3.751 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.813 -12.691 4.820 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.779 -14.696 6.003 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.057 -14.930 5.779 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.653 -15.284 3.240 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.299 -15.492 3.804 1.00 0.00 H new ATOM 0 HE ARG A 8 4.723 -17.616 4.594 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.796 -15.630 4.330 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.713 -16.954 4.769 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.323 -19.329 5.161 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.580 -19.056 5.241 1.00 0.00 H new ATOM 161 N LYS A 9 4.179 -10.439 6.072 1.00 0.00 N ATOM 162 CA LYS A 9 4.944 -9.497 6.872 1.00 0.00 C ATOM 163 C LYS A 9 4.016 -8.822 7.883 1.00 0.00 C ATOM 164 O LYS A 9 4.445 -8.453 8.975 1.00 0.00 O ATOM 165 CB LYS A 9 5.692 -8.512 5.971 1.00 0.00 C ATOM 166 CG LYS A 9 6.986 -9.130 5.438 1.00 0.00 C ATOM 167 CD LYS A 9 8.151 -8.144 5.549 1.00 0.00 C ATOM 168 CE LYS A 9 9.259 -8.703 6.444 1.00 0.00 C ATOM 169 NZ LYS A 9 10.588 -8.436 5.851 1.00 0.00 N ATOM 0 H LYS A 9 4.119 -10.207 5.081 1.00 0.00 H new ATOM 0 HA LYS A 9 5.713 -10.018 7.442 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.054 -8.220 5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.921 -7.605 6.530 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.218 -10.036 5.997 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.851 -9.423 4.397 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.551 -7.935 4.557 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.794 -7.198 5.955 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.198 -8.250 7.434 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.122 -9.776 6.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.329 -8.822 6.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.648 -8.888 4.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.722 -7.410 5.748 1.00 0.00 H new ATOM 183 N ILE A 10 2.760 -8.681 7.484 1.00 0.00 N ATOM 184 CA ILE A 10 1.768 -8.057 8.342 1.00 0.00 C ATOM 185 C ILE A 10 1.655 -8.850 9.646 1.00 0.00 C ATOM 186 O ILE A 10 1.728 -8.279 10.733 1.00 0.00 O ATOM 187 CB ILE A 10 0.439 -7.902 7.600 1.00 0.00 C ATOM 188 CG1 ILE A 10 0.647 -7.242 6.235 1.00 0.00 C ATOM 189 CG2 ILE A 10 -0.581 -7.146 8.453 1.00 0.00 C ATOM 190 CD1 ILE A 10 0.655 -5.717 6.360 1.00 0.00 C ATOM 0 H ILE A 10 2.407 -8.988 6.578 1.00 0.00 H new ATOM 0 HA ILE A 10 2.078 -7.047 8.609 1.00 0.00 H new ATOM 0 HB ILE A 10 0.032 -8.896 7.418 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.589 -7.580 5.803 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.145 -7.551 5.553 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.516 -7.050 7.902 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.760 -7.694 9.378 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.195 -6.154 8.688 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.804 -5.272 5.376 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.297 -5.381 6.770 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.464 -5.411 7.023 1.00 0.00 H new ATOM 202 N ILE A 11 1.481 -10.155 9.494 1.00 0.00 N ATOM 203 CA ILE A 11 1.357 -11.032 10.645 1.00 0.00 C ATOM 204 C ILE A 11 2.704 -11.112 11.367 1.00 0.00 C ATOM 205 O ILE A 11 2.751 -11.232 12.590 1.00 0.00 O ATOM 206 CB ILE A 11 0.804 -12.395 10.223 1.00 0.00 C ATOM 207 CG1 ILE A 11 1.744 -13.086 9.233 1.00 0.00 C ATOM 208 CG2 ILE A 11 -0.616 -12.263 9.670 1.00 0.00 C ATOM 209 CD1 ILE A 11 1.357 -14.553 9.042 1.00 0.00 C ATOM 0 H ILE A 11 1.423 -10.626 8.591 1.00 0.00 H new ATOM 0 HA ILE A 11 0.637 -10.628 11.356 1.00 0.00 H new ATOM 0 HB ILE A 11 0.747 -13.029 11.108 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.711 -12.570 8.274 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.770 -13.021 9.595 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.985 -13.246 9.378 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.268 -11.844 10.437 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.608 -11.605 8.801 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.041 -15.020 8.334 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.415 -15.072 9.999 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.339 -14.614 8.657 1.00 0.00 H new ATOM 221 N HIS A 12 3.767 -11.042 10.578 1.00 0.00 N ATOM 222 CA HIS A 12 5.111 -11.104 11.127 1.00 0.00 C ATOM 223 C HIS A 12 5.317 -9.952 12.112 1.00 0.00 C ATOM 224 O HIS A 12 5.686 -10.175 13.264 1.00 0.00 O ATOM 225 CB HIS A 12 6.154 -11.121 10.007 1.00 0.00 C ATOM 226 CG HIS A 12 7.534 -10.693 10.447 1.00 0.00 C ATOM 227 ND1 HIS A 12 7.935 -9.659 11.241 1.00 0.00 N flip ATOM 228 CD2 HIS A 12 8.684 -11.360 10.063 1.00 0.00 C flip ATOM 229 CE1 HIS A 12 9.259 -9.693 11.337 1.00 0.00 C flip ATOM 230 NE2 HIS A 12 9.725 -10.747 10.607 1.00 0.00 N flip ATOM 0 H HIS A 12 3.724 -10.943 9.564 1.00 0.00 H new ATOM 0 HA HIS A 12 5.240 -12.035 11.679 1.00 0.00 H new ATOM 0 HB2 HIS A 12 6.212 -12.128 9.593 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.820 -10.465 9.203 1.00 0.00 H new ATOM 0 HD2 HIS A 12 8.726 -12.232 9.428 1.00 0.00 H new ATOM 0 HE1 HIS A 12 9.867 -9.000 11.900 1.00 0.00 H new ATOM 0 HE2 HIS A 12 10.703 -11.016 10.499 1.00 0.00 H new ATOM 239 N ILE A 13 5.071 -8.746 11.623 1.00 0.00 N ATOM 240 CA ILE A 13 5.225 -7.559 12.446 1.00 0.00 C ATOM 241 C ILE A 13 4.617 -7.817 13.826 1.00 0.00 C ATOM 242 O ILE A 13 5.319 -7.779 14.835 1.00 0.00 O ATOM 243 CB ILE A 13 4.641 -6.335 11.736 1.00 0.00 C ATOM 244 CG1 ILE A 13 5.232 -6.181 10.333 1.00 0.00 C ATOM 245 CG2 ILE A 13 4.828 -5.072 12.579 1.00 0.00 C ATOM 246 CD1 ILE A 13 6.197 -4.995 10.272 1.00 0.00 C ATOM 0 H ILE A 13 4.766 -8.565 10.667 1.00 0.00 H new ATOM 0 HA ILE A 13 6.281 -7.337 12.599 1.00 0.00 H new ATOM 0 HB ILE A 13 3.568 -6.488 11.618 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.755 -7.095 10.053 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.429 -6.039 9.610 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.405 -4.217 12.052 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.322 -5.195 13.536 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.891 -4.903 12.750 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.603 -4.908 9.264 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.665 -4.079 10.529 1.00 0.00 H new ATOM 0 HD13 ILE A 13 7.012 -5.152 10.979 1.00 0.00 H new ATOM 258 N ILE A 14 3.317 -8.075 13.825 1.00 0.00 N ATOM 259 CA ILE A 14 2.607 -8.340 15.065 1.00 0.00 C ATOM 260 C ILE A 14 3.342 -9.431 15.846 1.00 0.00 C ATOM 261 O ILE A 14 3.496 -9.331 17.063 1.00 0.00 O ATOM 262 CB ILE A 14 1.140 -8.670 14.781 1.00 0.00 C ATOM 263 CG1 ILE A 14 0.579 -7.772 13.676 1.00 0.00 C ATOM 264 CG2 ILE A 14 0.304 -8.595 16.060 1.00 0.00 C ATOM 265 CD1 ILE A 14 1.208 -6.378 13.731 1.00 0.00 C ATOM 0 H ILE A 14 2.738 -8.106 12.986 1.00 0.00 H new ATOM 0 HA ILE A 14 2.595 -7.450 15.695 1.00 0.00 H new ATOM 0 HB ILE A 14 1.085 -9.697 14.420 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.771 -8.224 12.703 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.503 -7.691 13.782 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.734 -8.834 15.830 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.688 -9.309 16.788 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.362 -7.588 16.474 1.00 0.00 H new ATOM 0 HD11 ILE A 14 0.792 -5.760 12.935 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.993 -5.920 14.696 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.287 -6.460 13.600 1.00 0.00 H new ATOM 277 N LYS A 15 3.777 -10.447 15.115 1.00 0.00 N ATOM 278 CA LYS A 15 4.493 -11.555 15.725 1.00 0.00 C ATOM 279 C LYS A 15 5.926 -11.119 16.040 1.00 0.00 C ATOM 280 O LYS A 15 6.671 -11.849 16.691 1.00 0.00 O ATOM 281 CB LYS A 15 4.409 -12.799 14.839 1.00 0.00 C ATOM 282 CG LYS A 15 3.594 -13.902 15.517 1.00 0.00 C ATOM 283 CD LYS A 15 2.939 -14.817 14.480 1.00 0.00 C ATOM 284 CE LYS A 15 1.646 -14.200 13.944 1.00 0.00 C ATOM 285 NZ LYS A 15 1.030 -15.086 12.931 1.00 0.00 N ATOM 0 H LYS A 15 3.648 -10.526 14.106 1.00 0.00 H new ATOM 0 HA LYS A 15 4.029 -11.834 16.671 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.952 -12.539 13.884 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.413 -13.164 14.623 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.241 -14.489 16.168 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.827 -13.455 16.149 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.631 -14.993 13.656 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.725 -15.787 14.929 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.948 -14.035 14.764 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.856 -13.225 13.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.153 -14.652 12.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.692 -15.222 12.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.811 -16.007 13.362 1.00 0.00 H new ATOM 299 N LYS A 16 6.268 -9.931 15.562 1.00 0.00 N ATOM 300 CA LYS A 16 7.597 -9.390 15.785 1.00 0.00 C ATOM 301 C LYS A 16 7.492 -8.127 16.642 1.00 0.00 C ATOM 302 O LYS A 16 8.345 -7.878 17.493 1.00 0.00 O ATOM 303 CB LYS A 16 8.316 -9.171 14.452 1.00 0.00 C ATOM 304 CG LYS A 16 9.612 -9.983 14.388 1.00 0.00 C ATOM 305 CD LYS A 16 10.365 -9.919 15.718 1.00 0.00 C ATOM 306 CE LYS A 16 10.321 -11.268 16.438 1.00 0.00 C ATOM 307 NZ LYS A 16 10.178 -11.072 17.898 1.00 0.00 N ATOM 0 H LYS A 16 5.647 -9.329 15.021 1.00 0.00 H new ATOM 0 HA LYS A 16 8.210 -10.101 16.339 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.661 -9.459 13.630 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.540 -8.112 14.325 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.384 -11.021 14.145 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.246 -9.600 13.588 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.401 -9.631 15.540 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.925 -9.150 16.352 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.487 -11.861 16.061 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.232 -11.829 16.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.467 -11.939 18.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.780 -10.281 18.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.186 -10.858 18.124 1.00 0.00 H new ATOM 321 N TYR A 17 6.440 -7.364 16.388 1.00 0.00 N ATOM 322 CA TYR A 17 6.212 -6.133 17.126 1.00 0.00 C ATOM 323 C TYR A 17 5.183 -6.343 18.238 1.00 0.00 C ATOM 324 O TYR A 17 5.350 -5.835 19.346 1.00 0.00 O ATOM 325 CB TYR A 17 5.654 -5.131 16.113 1.00 0.00 C ATOM 326 CG TYR A 17 6.654 -4.055 15.686 1.00 0.00 C ATOM 327 CD1 TYR A 17 7.913 -4.416 15.251 1.00 0.00 C ATOM 328 CD2 TYR A 17 6.297 -2.723 15.736 1.00 0.00 C ATOM 329 CE1 TYR A 17 8.854 -3.403 14.849 1.00 0.00 C ATOM 330 CE2 TYR A 17 7.238 -1.709 15.335 1.00 0.00 C ATOM 331 CZ TYR A 17 8.470 -2.099 14.911 1.00 0.00 C ATOM 332 OH TYR A 17 9.359 -1.142 14.532 1.00 0.00 O ATOM 0 H TYR A 17 5.735 -7.574 15.681 1.00 0.00 H new ATOM 0 HA TYR A 17 7.136 -5.787 17.590 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.319 -5.673 15.228 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.776 -4.647 16.542 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.192 -5.458 15.212 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.312 -2.441 16.076 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.842 -3.672 14.506 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.971 -0.663 15.370 1.00 0.00 H new ATOM 0 HH TYR A 17 8.948 -0.257 14.627 1.00 0.00 H new ATOM 342 N GLY A 18 4.142 -7.091 17.904 1.00 0.00 N ATOM 343 CA GLY A 18 3.086 -7.374 18.861 1.00 0.00 C ATOM 344 C GLY A 18 2.891 -6.202 19.825 1.00 0.00 C ATOM 345 O GLY A 18 2.452 -6.392 20.958 1.00 0.00 O ATOM 0 H GLY A 18 4.007 -7.510 16.984 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.154 -7.573 18.332 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.332 -8.275 19.423 1.00 0.00 H new