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= -4.86! C(o=-6.8!,f=-4.9!) 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 -1.939 -6.360 -0.522 1.00 0.00 N ATOM 81 CA ARG A 5 -3.035 -6.162 0.412 1.00 0.00 C ATOM 82 C ARG A 5 -4.158 -5.361 -0.250 1.00 0.00 C ATOM 83 O ARG A 5 -5.316 -5.461 0.151 1.00 0.00 O ATOM 84 CB ARG A 5 -2.563 -5.425 1.667 1.00 0.00 C ATOM 85 CG ARG A 5 -1.957 -6.399 2.679 1.00 0.00 C ATOM 86 CD ARG A 5 -2.957 -6.731 3.788 1.00 0.00 C ATOM 87 NE ARG A 5 -2.249 -6.895 5.077 1.00 0.00 N ATOM 88 CZ ARG A 5 -1.381 -7.882 5.336 1.00 0.00 C ATOM 89 NH1 ARG A 5 -1.108 -8.799 4.398 1.00 0.00 N ATOM 90 NH2 ARG A 5 -0.784 -7.952 6.534 1.00 0.00 N ATOM 0 HA ARG A 5 -3.407 -7.145 0.701 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.824 -4.672 1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.402 -4.898 2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.655 -7.315 2.171 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.057 -5.964 3.114 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.699 -5.936 3.870 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.496 -7.646 3.541 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.433 -6.214 5.814 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.561 -8.746 3.486 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.447 -9.550 4.596 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.991 -7.254 7.248 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.123 -8.703 6.731 1.00 0.00 H new ATOM 104 N ILE A 6 -3.776 -4.584 -1.253 1.00 0.00 N ATOM 105 CA ILE A 6 -4.736 -3.766 -1.974 1.00 0.00 C ATOM 106 C ILE A 6 -6.083 -4.491 -2.021 1.00 0.00 C ATOM 107 O ILE A 6 -7.135 -3.856 -1.979 1.00 0.00 O ATOM 108 CB ILE A 6 -4.191 -3.391 -3.354 1.00 0.00 C ATOM 109 CG1 ILE A 6 -2.951 -2.503 -3.230 1.00 0.00 C ATOM 110 CG2 ILE A 6 -5.277 -2.743 -4.214 1.00 0.00 C ATOM 111 CD1 ILE A 6 -2.767 -1.640 -4.481 1.00 0.00 C ATOM 0 H ILE A 6 -2.814 -4.504 -1.583 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.899 -2.822 -1.454 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.883 -4.306 -3.861 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.044 -1.863 -2.353 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.068 -3.124 -3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.864 -2.486 -5.189 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.104 -3.441 -4.343 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.638 -1.839 -3.724 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.879 -1.019 -4.367 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.650 -2.284 -5.353 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.641 -1.003 -4.615 1.00 0.00 H new ATOM 123 N THR A 7 -6.006 -5.811 -2.109 1.00 0.00 N ATOM 124 CA THR A 7 -7.205 -6.628 -2.162 1.00 0.00 C ATOM 125 C THR A 7 -8.301 -6.025 -1.281 1.00 0.00 C ATOM 126 O THR A 7 -9.484 -6.116 -1.607 1.00 0.00 O ATOM 127 CB THR A 7 -6.823 -8.055 -1.765 1.00 0.00 C ATOM 128 OG1 THR A 7 -6.736 -8.750 -3.007 1.00 0.00 O ATOM 129 CG2 THR A 7 -7.945 -8.775 -1.014 1.00 0.00 C ATOM 0 H THR A 7 -5.131 -6.334 -2.145 1.00 0.00 H new ATOM 0 HA THR A 7 -7.620 -6.656 -3.169 1.00 0.00 H new ATOM 0 HB THR A 7 -5.928 -8.031 -1.144 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.491 -9.684 -2.842 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.621 -9.783 -0.756 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.184 -8.226 -0.103 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.830 -8.829 -1.647 1.00 0.00 H new ATOM 137 N ARG A 8 -7.869 -5.424 -0.183 1.00 0.00 N ATOM 138 CA ARG A 8 -8.799 -4.806 0.747 1.00 0.00 C ATOM 139 C ARG A 8 -9.501 -3.618 0.086 1.00 0.00 C ATOM 140 O ARG A 8 -10.725 -3.508 0.139 1.00 0.00 O ATOM 141 CB ARG A 8 -8.078 -4.326 2.009 1.00 0.00 C ATOM 142 CG ARG A 8 -8.405 -5.226 3.203 1.00 0.00 C ATOM 143 CD ARG A 8 -7.316 -6.280 3.409 1.00 0.00 C ATOM 144 NE ARG A 8 -7.903 -7.507 3.993 1.00 0.00 N ATOM 145 CZ ARG A 8 -7.247 -8.668 4.117 1.00 0.00 C ATOM 146 NH1 ARG A 8 -5.977 -8.769 3.700 1.00 0.00 N ATOM 147 NH2 ARG A 8 -7.859 -9.730 4.659 1.00 0.00 N ATOM 0 H ARG A 8 -6.887 -5.352 0.084 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.537 -5.558 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.002 -4.320 1.837 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.371 -3.300 2.231 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.504 -4.620 4.103 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.365 -5.716 3.041 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.839 -6.513 2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.540 -5.889 4.067 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.868 -7.466 4.322 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.510 -7.961 3.288 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.478 -9.654 3.795 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.825 -9.654 4.977 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.359 -10.614 4.753 1.00 0.00 H new ATOM 161 N LYS A 9 -8.695 -2.759 -0.521 1.00 0.00 N ATOM 162 CA LYS A 9 -9.224 -1.583 -1.192 1.00 0.00 C ATOM 163 C LYS A 9 -10.101 -2.022 -2.366 1.00 0.00 C ATOM 164 O LYS A 9 -11.061 -1.339 -2.719 1.00 0.00 O ATOM 165 CB LYS A 9 -8.089 -0.639 -1.592 1.00 0.00 C ATOM 166 CG LYS A 9 -7.682 0.257 -0.419 1.00 0.00 C ATOM 167 CD LYS A 9 -7.589 1.721 -0.854 1.00 0.00 C ATOM 168 CE LYS A 9 -6.343 2.389 -0.268 1.00 0.00 C ATOM 169 NZ LYS A 9 -6.704 3.653 0.410 1.00 0.00 N ATOM 0 H LYS A 9 -7.680 -2.854 -0.562 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.859 -1.012 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.229 -1.219 -1.926 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.404 -0.022 -2.434 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.409 0.159 0.387 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.721 -0.070 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.560 1.780 -1.942 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.480 2.258 -0.530 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.860 1.715 0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.622 2.588 -1.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.847 4.094 0.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.144 4.301 -0.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.375 3.455 1.180 1.00 0.00 H new ATOM 183 N ILE A 10 -9.739 -3.161 -2.940 1.00 0.00 N ATOM 184 CA ILE A 10 -10.481 -3.699 -4.068 1.00 0.00 C ATOM 185 C ILE A 10 -11.934 -3.934 -3.651 1.00 0.00 C ATOM 186 O ILE A 10 -12.858 -3.494 -4.333 1.00 0.00 O ATOM 187 CB ILE A 10 -9.789 -4.948 -4.617 1.00 0.00 C ATOM 188 CG1 ILE A 10 -8.302 -4.687 -4.864 1.00 0.00 C ATOM 189 CG2 ILE A 10 -10.498 -5.461 -5.872 1.00 0.00 C ATOM 190 CD1 ILE A 10 -8.076 -4.075 -6.248 1.00 0.00 C ATOM 0 H ILE A 10 -8.942 -3.725 -2.645 1.00 0.00 H new ATOM 0 HA ILE A 10 -10.497 -2.984 -4.890 1.00 0.00 H new ATOM 0 HB ILE A 10 -9.857 -5.734 -3.865 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.915 -4.016 -4.098 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.746 -5.621 -4.780 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -9.986 -6.349 -6.242 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -11.531 -5.712 -5.630 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.483 -4.688 -6.640 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.011 -3.899 -6.399 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.442 -4.760 -7.013 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.613 -3.129 -6.320 1.00 0.00 H new ATOM 202 N ILE A 11 -12.091 -4.627 -2.533 1.00 0.00 N ATOM 203 CA ILE A 11 -13.416 -4.926 -2.017 1.00 0.00 C ATOM 204 C ILE A 11 -14.069 -3.634 -1.522 1.00 0.00 C ATOM 205 O ILE A 11 -15.284 -3.469 -1.623 1.00 0.00 O ATOM 206 CB ILE A 11 -13.343 -6.024 -0.954 1.00 0.00 C ATOM 207 CG1 ILE A 11 -12.490 -5.580 0.236 1.00 0.00 C ATOM 208 CG2 ILE A 11 -12.844 -7.339 -1.558 1.00 0.00 C ATOM 209 CD1 ILE A 11 -12.666 -6.530 1.422 1.00 0.00 C ATOM 0 H ILE A 11 -11.322 -4.990 -1.970 1.00 0.00 H new ATOM 0 HA ILE A 11 -14.052 -5.323 -2.808 1.00 0.00 H new ATOM 0 HB ILE A 11 -14.350 -6.203 -0.578 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -11.440 -5.548 -0.056 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -12.770 -4.569 0.531 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -12.801 -8.103 -0.782 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -13.526 -7.660 -2.345 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -11.849 -7.192 -1.978 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -12.049 -6.191 2.254 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -13.712 -6.541 1.727 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -12.362 -7.536 1.131 1.00 0.00 H new ATOM 221 N HIS A 12 -13.234 -2.750 -0.996 1.00 0.00 N ATOM 222 CA HIS A 12 -13.714 -1.478 -0.485 1.00 0.00 C ATOM 223 C HIS A 12 -14.395 -0.696 -1.611 1.00 0.00 C ATOM 224 O HIS A 12 -15.546 -0.286 -1.478 1.00 0.00 O ATOM 225 CB HIS A 12 -12.580 -0.695 0.179 1.00 0.00 C ATOM 226 CG HIS A 12 -12.843 0.787 0.298 1.00 0.00 C ATOM 227 ND1 HIS A 12 -13.366 1.674 -0.597 1.00 0.00 N flip ATOM 228 CD2 HIS A 12 -12.560 1.509 1.444 1.00 0.00 C flip ATOM 229 CE1 HIS A 12 -13.401 2.873 -0.028 1.00 0.00 C flip ATOM 230 NE2 HIS A 12 -12.902 2.772 1.238 1.00 0.00 N flip ATOM 0 H HIS A 12 -12.227 -2.890 -0.913 1.00 0.00 H new ATOM 0 HA HIS A 12 -14.459 -1.653 0.291 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.405 -1.103 1.174 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.665 -0.846 -0.393 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -12.133 1.110 2.352 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.764 3.779 -0.491 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -12.809 3.535 1.908 1.00 0.00 H new ATOM 239 N ILE A 13 -13.653 -0.514 -2.693 1.00 0.00 N ATOM 240 CA ILE A 13 -14.170 0.211 -3.841 1.00 0.00 C ATOM 241 C ILE A 13 -15.604 -0.242 -4.122 1.00 0.00 C ATOM 242 O ILE A 13 -16.537 0.555 -4.042 1.00 0.00 O ATOM 243 CB ILE A 13 -13.231 0.057 -5.039 1.00 0.00 C ATOM 244 CG1 ILE A 13 -11.800 0.454 -4.669 1.00 0.00 C ATOM 245 CG2 ILE A 13 -13.749 0.841 -6.246 1.00 0.00 C ATOM 246 CD1 ILE A 13 -11.413 1.782 -5.323 1.00 0.00 C ATOM 0 H ILE A 13 -12.698 -0.856 -2.799 1.00 0.00 H new ATOM 0 HA ILE A 13 -14.209 1.280 -3.630 1.00 0.00 H new ATOM 0 HB ILE A 13 -13.210 -0.995 -5.323 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -11.711 0.538 -3.586 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -11.109 -0.327 -4.986 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -13.063 0.715 -7.084 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -14.735 0.470 -6.525 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -13.819 1.898 -5.990 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -10.392 2.041 -5.044 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -11.480 1.687 -6.407 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -12.091 2.565 -4.985 1.00 0.00 H new ATOM 258 N ILE A 14 -15.734 -1.521 -4.445 1.00 0.00 N ATOM 259 CA ILE A 14 -17.038 -2.089 -4.738 1.00 0.00 C ATOM 260 C ILE A 14 -18.009 -1.736 -3.609 1.00 0.00 C ATOM 261 O ILE A 14 -19.149 -1.350 -3.864 1.00 0.00 O ATOM 262 CB ILE A 14 -16.921 -3.592 -4.999 1.00 0.00 C ATOM 263 CG1 ILE A 14 -15.669 -3.910 -5.819 1.00 0.00 C ATOM 264 CG2 ILE A 14 -18.191 -4.135 -5.659 1.00 0.00 C ATOM 265 CD1 ILE A 14 -15.366 -2.789 -6.815 1.00 0.00 C ATOM 0 H ILE A 14 -14.957 -2.179 -4.510 1.00 0.00 H new ATOM 0 HA ILE A 14 -17.443 -1.659 -5.654 1.00 0.00 H new ATOM 0 HB ILE A 14 -16.815 -4.098 -4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -14.818 -4.048 -5.152 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -15.810 -4.849 -6.355 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -18.081 -5.205 -5.833 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -19.045 -3.960 -5.004 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -18.353 -3.627 -6.610 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -14.471 -3.040 -7.385 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -16.209 -2.670 -7.496 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -15.202 -1.857 -6.275 1.00 0.00 H new ATOM 277 N LYS A 15 -17.522 -1.879 -2.386 1.00 0.00 N ATOM 278 CA LYS A 15 -18.332 -1.579 -1.217 1.00 0.00 C ATOM 279 C LYS A 15 -18.481 -0.063 -1.081 1.00 0.00 C ATOM 280 O LYS A 15 -19.278 0.417 -0.276 1.00 0.00 O ATOM 281 CB LYS A 15 -17.750 -2.255 0.026 1.00 0.00 C ATOM 282 CG LYS A 15 -18.700 -3.328 0.562 1.00 0.00 C ATOM 283 CD LYS A 15 -17.926 -4.435 1.282 1.00 0.00 C ATOM 284 CE LYS A 15 -17.336 -5.431 0.282 1.00 0.00 C ATOM 285 NZ LYS A 15 -16.615 -6.512 0.991 1.00 0.00 N ATOM 0 H LYS A 15 -16.576 -2.199 -2.178 1.00 0.00 H new ATOM 0 HA LYS A 15 -19.335 -1.989 -1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -16.788 -2.705 -0.217 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -17.566 -1.508 0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -19.416 -2.875 1.247 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -19.273 -3.756 -0.261 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.126 -3.996 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -18.589 -4.957 1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.132 -5.857 -0.329 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -16.655 -4.915 -0.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.221 -7.179 0.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -15.843 -6.103 1.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.274 -7.015 1.619 1.00 0.00 H new ATOM 299 N LYS A 16 -17.700 0.651 -1.879 1.00 0.00 N ATOM 300 CA LYS A 16 -17.735 2.103 -1.857 1.00 0.00 C ATOM 301 C LYS A 16 -18.283 2.616 -3.191 1.00 0.00 C ATOM 302 O LYS A 16 -19.015 3.604 -3.226 1.00 0.00 O ATOM 303 CB LYS A 16 -16.358 2.667 -1.500 1.00 0.00 C ATOM 304 CG LYS A 16 -16.430 3.532 -0.241 1.00 0.00 C ATOM 305 CD LYS A 16 -17.674 4.422 -0.257 1.00 0.00 C ATOM 306 CE LYS A 16 -17.350 5.827 0.255 1.00 0.00 C ATOM 307 NZ LYS A 16 -18.590 6.619 0.415 1.00 0.00 N ATOM 0 H LYS A 16 -17.039 0.250 -2.545 1.00 0.00 H new ATOM 0 HA LYS A 16 -18.410 2.456 -1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.655 1.849 -1.344 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -15.977 3.260 -2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -16.447 2.894 0.642 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -15.536 4.152 -0.170 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -18.069 4.483 -1.271 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -18.452 3.976 0.362 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -16.828 5.761 1.209 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -16.678 6.329 -0.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -18.352 7.570 0.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -19.073 6.697 -0.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -19.217 6.147 1.097 1.00 0.00 H new ATOM 321 N TYR A 17 -17.906 1.922 -4.255 1.00 0.00 N ATOM 322 CA TYR A 17 -18.351 2.295 -5.587 1.00 0.00 C ATOM 323 C TYR A 17 -19.525 1.423 -6.037 1.00 0.00 C ATOM 324 O TYR A 17 -19.957 1.503 -7.186 1.00 0.00 O ATOM 325 CB TYR A 17 -17.160 2.044 -6.514 1.00 0.00 C ATOM 326 CG TYR A 17 -16.457 3.320 -6.983 1.00 0.00 C ATOM 327 CD1 TYR A 17 -15.509 3.921 -6.179 1.00 0.00 C ATOM 328 CD2 TYR A 17 -16.771 3.870 -8.209 1.00 0.00 C ATOM 329 CE1 TYR A 17 -14.848 5.122 -6.620 1.00 0.00 C ATOM 330 CE2 TYR A 17 -16.109 5.070 -8.650 1.00 0.00 C ATOM 331 CZ TYR A 17 -15.181 5.637 -7.834 1.00 0.00 C ATOM 332 OH TYR A 17 -14.556 6.771 -8.251 1.00 0.00 O ATOM 0 H TYR A 17 -17.298 1.104 -4.222 1.00 0.00 H new ATOM 0 HA TYR A 17 -18.684 3.333 -5.604 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -16.437 1.412 -5.997 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -17.503 1.488 -7.387 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -15.263 3.490 -5.220 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -17.513 3.400 -8.838 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.105 5.603 -6.001 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -16.344 5.510 -9.608 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.892 7.023 -9.136 1.00 0.00 H new ATOM 342 N GLY A 18 -20.007 0.610 -5.109 1.00 0.00 N ATOM 343 CA GLY A 18 -21.123 -0.275 -5.396 1.00 0.00 C ATOM 344 C GLY A 18 -22.076 0.356 -6.413 1.00 0.00 C ATOM 345 O GLY A 18 -22.821 -0.350 -7.091 1.00 0.00 O ATOM 0 H GLY A 18 -19.645 0.545 -4.158 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -20.750 -1.223 -5.782 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -21.663 -0.496 -4.475 1.00 0.00 H new