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= -4.58! C(o=-6.5!,f=-4.6!) 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 -1.522 -5.206 -1.042 1.00 0.00 N ATOM 81 CA ARG A 5 -2.443 -5.223 -2.166 1.00 0.00 C ATOM 82 C ARG A 5 -1.739 -5.740 -3.422 1.00 0.00 C ATOM 83 O ARG A 5 -2.385 -6.251 -4.335 1.00 0.00 O ATOM 84 CB ARG A 5 -3.002 -3.826 -2.442 1.00 0.00 C ATOM 85 CG ARG A 5 -4.266 -3.900 -3.300 1.00 0.00 C ATOM 86 CD ARG A 5 -5.521 -3.948 -2.426 1.00 0.00 C ATOM 87 NE ARG A 5 -6.670 -4.442 -3.217 1.00 0.00 N ATOM 88 CZ ARG A 5 -7.953 -4.236 -2.887 1.00 0.00 C ATOM 89 NH1 ARG A 5 -8.257 -3.545 -1.780 1.00 0.00 N ATOM 90 NH2 ARG A 5 -8.931 -4.721 -3.664 1.00 0.00 N ATOM 0 HA ARG A 5 -3.268 -5.887 -1.908 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.227 -3.328 -1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.249 -3.223 -2.949 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.312 -3.035 -3.961 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.227 -4.785 -3.935 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.352 -4.599 -1.569 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.739 -2.955 -2.034 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.474 -4.972 -4.066 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.512 -3.176 -1.189 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.233 -3.388 -1.529 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.699 -5.247 -4.507 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.907 -4.564 -3.413 1.00 0.00 H new ATOM 104 N ILE A 6 -0.422 -5.590 -3.427 1.00 0.00 N ATOM 105 CA ILE A 6 0.377 -6.035 -4.556 1.00 0.00 C ATOM 106 C ILE A 6 -0.271 -7.274 -5.177 1.00 0.00 C ATOM 107 O ILE A 6 -0.220 -7.463 -6.392 1.00 0.00 O ATOM 108 CB ILE A 6 1.831 -6.249 -4.131 1.00 0.00 C ATOM 109 CG1 ILE A 6 2.477 -4.931 -3.700 1.00 0.00 C ATOM 110 CG2 ILE A 6 2.629 -6.943 -5.237 1.00 0.00 C ATOM 111 CD1 ILE A 6 3.997 -4.987 -3.860 1.00 0.00 C ATOM 0 H ILE A 6 0.111 -5.167 -2.667 1.00 0.00 H new ATOM 0 HA ILE A 6 0.405 -5.268 -5.330 1.00 0.00 H new ATOM 0 HB ILE A 6 1.839 -6.910 -3.264 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.075 -4.113 -4.297 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.225 -4.721 -2.661 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.659 -7.083 -4.909 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.182 -7.913 -5.454 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.615 -6.328 -6.137 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.431 -4.038 -3.547 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.398 -5.791 -3.243 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.246 -5.173 -4.905 1.00 0.00 H new ATOM 123 N THR A 7 -0.865 -8.086 -4.316 1.00 0.00 N ATOM 124 CA THR A 7 -1.523 -9.302 -4.765 1.00 0.00 C ATOM 125 C THR A 7 -2.190 -9.077 -6.123 1.00 0.00 C ATOM 126 O THR A 7 -2.243 -9.985 -6.951 1.00 0.00 O ATOM 127 CB THR A 7 -2.500 -9.742 -3.673 1.00 0.00 C ATOM 128 OG1 THR A 7 -1.817 -10.794 -2.998 1.00 0.00 O ATOM 129 CG2 THR A 7 -3.750 -10.415 -4.243 1.00 0.00 C ATOM 0 H THR A 7 -0.905 -7.926 -3.309 1.00 0.00 H new ATOM 0 HA THR A 7 -0.804 -10.106 -4.921 1.00 0.00 H new ATOM 0 HB THR A 7 -2.792 -8.877 -3.078 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.379 -11.136 -2.272 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.410 -10.708 -3.426 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.272 -9.718 -4.899 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.460 -11.299 -4.810 1.00 0.00 H new ATOM 137 N ARG A 8 -2.682 -7.861 -6.311 1.00 0.00 N ATOM 138 CA ARG A 8 -3.344 -7.505 -7.554 1.00 0.00 C ATOM 139 C ARG A 8 -2.346 -7.539 -8.714 1.00 0.00 C ATOM 140 O ARG A 8 -2.617 -8.139 -9.753 1.00 0.00 O ATOM 141 CB ARG A 8 -3.968 -6.111 -7.467 1.00 0.00 C ATOM 142 CG ARG A 8 -5.362 -6.173 -6.840 1.00 0.00 C ATOM 143 CD ARG A 8 -6.217 -4.985 -7.287 1.00 0.00 C ATOM 144 NE ARG A 8 -6.008 -3.839 -6.374 1.00 0.00 N ATOM 145 CZ ARG A 8 -6.748 -2.722 -6.388 1.00 0.00 C ATOM 146 NH1 ARG A 8 -7.750 -2.594 -7.268 1.00 0.00 N ATOM 147 NH2 ARG A 8 -6.486 -1.734 -5.522 1.00 0.00 N ATOM 0 H ARG A 8 -2.635 -7.110 -5.623 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.136 -8.233 -7.729 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.327 -5.458 -6.874 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.033 -5.675 -8.464 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.851 -7.105 -7.123 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.276 -6.176 -5.753 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.955 -4.701 -8.306 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.270 -5.267 -7.295 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.253 -3.904 -5.691 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.949 -3.347 -7.927 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.314 -1.744 -7.279 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.723 -1.832 -4.852 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.049 -0.884 -5.533 1.00 0.00 H new ATOM 161 N LYS A 9 -1.214 -6.885 -8.498 1.00 0.00 N ATOM 162 CA LYS A 9 -0.175 -6.832 -9.513 1.00 0.00 C ATOM 163 C LYS A 9 0.362 -8.243 -9.760 1.00 0.00 C ATOM 164 O LYS A 9 0.779 -8.566 -10.871 1.00 0.00 O ATOM 165 CB LYS A 9 0.906 -5.823 -9.120 1.00 0.00 C ATOM 166 CG LYS A 9 0.492 -4.400 -9.502 1.00 0.00 C ATOM 167 CD LYS A 9 1.631 -3.671 -10.217 1.00 0.00 C ATOM 168 CE LYS A 9 1.593 -2.171 -9.920 1.00 0.00 C ATOM 169 NZ LYS A 9 2.333 -1.871 -8.674 1.00 0.00 N ATOM 0 H LYS A 9 -0.993 -6.387 -7.635 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.583 -6.475 -10.459 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.086 -5.877 -8.046 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.844 -6.078 -9.614 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.385 -4.434 -10.148 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.207 -3.848 -8.607 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.588 -4.084 -9.899 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.554 -3.835 -11.292 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.030 -1.618 -10.752 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.559 -1.839 -9.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.298 -0.849 -8.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.899 -2.384 -7.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.324 -2.170 -8.778 1.00 0.00 H new ATOM 183 N ILE A 10 0.333 -9.046 -8.707 1.00 0.00 N ATOM 184 CA ILE A 10 0.812 -10.415 -8.796 1.00 0.00 C ATOM 185 C ILE A 10 0.011 -11.162 -9.865 1.00 0.00 C ATOM 186 O ILE A 10 0.587 -11.795 -10.749 1.00 0.00 O ATOM 187 CB ILE A 10 0.778 -11.086 -7.421 1.00 0.00 C ATOM 188 CG1 ILE A 10 1.462 -10.211 -6.368 1.00 0.00 C ATOM 189 CG2 ILE A 10 1.383 -12.490 -7.481 1.00 0.00 C ATOM 190 CD1 ILE A 10 2.969 -10.470 -6.335 1.00 0.00 C ATOM 0 H ILE A 10 -0.015 -8.775 -7.787 1.00 0.00 H new ATOM 0 HA ILE A 10 1.856 -10.434 -9.108 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.264 -11.197 -7.120 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.275 -9.160 -6.586 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.033 -10.414 -5.387 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.347 -12.945 -6.491 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.815 -13.101 -8.182 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.419 -12.426 -7.813 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.431 -9.836 -5.578 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.153 -11.517 -6.092 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.399 -10.243 -7.311 1.00 0.00 H new ATOM 202 N ILE A 11 -1.305 -11.065 -9.748 1.00 0.00 N ATOM 203 CA ILE A 11 -2.191 -11.724 -10.693 1.00 0.00 C ATOM 204 C ILE A 11 -2.079 -11.036 -12.055 1.00 0.00 C ATOM 205 O ILE A 11 -2.189 -11.686 -13.093 1.00 0.00 O ATOM 206 CB ILE A 11 -3.618 -11.773 -10.144 1.00 0.00 C ATOM 207 CG1 ILE A 11 -4.168 -10.363 -9.919 1.00 0.00 C ATOM 208 CG2 ILE A 11 -3.689 -12.625 -8.876 1.00 0.00 C ATOM 209 CD1 ILE A 11 -5.678 -10.396 -9.676 1.00 0.00 C ATOM 0 H ILE A 11 -1.779 -10.540 -9.013 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.893 -12.763 -10.835 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.254 -12.251 -10.889 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.668 -9.906 -9.065 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.949 -9.741 -10.787 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.714 -12.643 -8.507 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.367 -13.641 -9.102 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.036 -12.199 -8.114 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.044 -9.381 -9.519 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.176 -10.831 -10.542 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.891 -10.999 -8.793 1.00 0.00 H new ATOM 221 N HIS A 12 -1.861 -9.730 -12.007 1.00 0.00 N ATOM 222 CA HIS A 12 -1.733 -8.947 -13.224 1.00 0.00 C ATOM 223 C HIS A 12 -0.569 -9.483 -14.059 1.00 0.00 C ATOM 224 O HIS A 12 -0.734 -9.786 -15.239 1.00 0.00 O ATOM 225 CB HIS A 12 -1.595 -7.458 -12.900 1.00 0.00 C ATOM 226 CG HIS A 12 -0.968 -6.645 -14.008 1.00 0.00 C ATOM 227 ND1 HIS A 12 0.108 -6.903 -14.804 1.00 0.00 N flip ATOM 228 CD2 HIS A 12 -1.453 -5.408 -14.396 1.00 0.00 C flip ATOM 229 CE1 HIS A 12 0.271 -5.881 -15.635 1.00 0.00 C flip ATOM 230 NE2 HIS A 12 -0.696 -4.952 -15.383 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.770 -9.194 -11.144 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.639 -9.046 -13.822 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.582 -7.052 -12.679 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.995 -7.347 -11.997 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.304 -4.901 -13.967 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.042 -5.798 -16.387 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.815 -4.063 -15.869 1.00 0.00 H new ATOM 239 N ILE A 13 0.583 -9.584 -13.413 1.00 0.00 N ATOM 240 CA ILE A 13 1.775 -10.079 -14.081 1.00 0.00 C ATOM 241 C ILE A 13 1.398 -11.256 -14.982 1.00 0.00 C ATOM 242 O ILE A 13 1.491 -11.161 -16.205 1.00 0.00 O ATOM 243 CB ILE A 13 2.864 -10.411 -13.058 1.00 0.00 C ATOM 244 CG1 ILE A 13 3.158 -9.208 -12.160 1.00 0.00 C ATOM 245 CG2 ILE A 13 4.125 -10.932 -13.750 1.00 0.00 C ATOM 246 CD1 ILE A 13 4.531 -8.612 -12.474 1.00 0.00 C ATOM 0 H ILE A 13 0.717 -9.332 -12.434 1.00 0.00 H new ATOM 0 HA ILE A 13 2.199 -9.308 -14.724 1.00 0.00 H new ATOM 0 HB ILE A 13 2.496 -11.210 -12.414 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.388 -8.449 -12.299 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.120 -9.513 -11.114 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.883 -11.160 -13.001 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.885 -11.835 -14.311 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.506 -10.172 -14.432 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.715 -7.758 -11.822 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.301 -9.366 -12.311 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.557 -8.286 -13.514 1.00 0.00 H new ATOM 258 N ILE A 14 0.980 -12.339 -14.344 1.00 0.00 N ATOM 259 CA ILE A 14 0.588 -13.533 -15.073 1.00 0.00 C ATOM 260 C ILE A 14 -0.336 -13.141 -16.227 1.00 0.00 C ATOM 261 O ILE A 14 -0.069 -13.471 -17.381 1.00 0.00 O ATOM 262 CB ILE A 14 -0.020 -14.566 -14.122 1.00 0.00 C ATOM 263 CG1 ILE A 14 0.808 -14.686 -12.841 1.00 0.00 C ATOM 264 CG2 ILE A 14 -0.197 -15.916 -14.819 1.00 0.00 C ATOM 265 CD1 ILE A 14 0.096 -15.563 -11.808 1.00 0.00 C ATOM 0 H ILE A 14 0.904 -12.415 -13.330 1.00 0.00 H new ATOM 0 HA ILE A 14 1.461 -14.014 -15.513 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.013 -14.221 -13.833 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.784 -15.111 -13.073 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.983 -13.695 -12.423 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.631 -16.632 -14.121 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.859 -15.799 -15.677 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.773 -16.281 -15.157 1.00 0.00 H new ATOM 0 HD11 ILE A 14 0.706 -15.632 -10.907 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.869 -15.122 -11.560 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.056 -16.560 -12.220 1.00 0.00 H new ATOM 277 N LYS A 15 -1.405 -12.441 -15.875 1.00 0.00 N ATOM 278 CA LYS A 15 -2.370 -12.000 -16.868 1.00 0.00 C ATOM 279 C LYS A 15 -1.673 -11.094 -17.884 1.00 0.00 C ATOM 280 O LYS A 15 -2.211 -10.831 -18.959 1.00 0.00 O ATOM 281 CB LYS A 15 -3.577 -11.348 -16.189 1.00 0.00 C ATOM 282 CG LYS A 15 -4.860 -12.127 -16.486 1.00 0.00 C ATOM 283 CD LYS A 15 -5.871 -11.973 -15.348 1.00 0.00 C ATOM 284 CE LYS A 15 -5.491 -12.852 -14.155 1.00 0.00 C ATOM 285 NZ LYS A 15 -6.469 -12.684 -13.056 1.00 0.00 N ATOM 0 H LYS A 15 -1.624 -12.169 -14.917 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.765 -12.853 -17.420 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.414 -11.306 -15.112 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.683 -10.320 -16.536 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.299 -11.770 -17.418 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.625 -13.182 -16.628 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.916 -10.930 -15.036 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.866 -12.244 -15.701 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.456 -13.897 -14.462 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.493 -12.589 -13.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.197 -13.287 -12.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.482 -11.689 -12.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.416 -12.957 -13.389 1.00 0.00 H new ATOM 299 N LYS A 16 -0.486 -10.641 -17.508 1.00 0.00 N ATOM 300 CA LYS A 16 0.291 -9.770 -18.374 1.00 0.00 C ATOM 301 C LYS A 16 1.515 -10.529 -18.889 1.00 0.00 C ATOM 302 O LYS A 16 1.912 -10.365 -20.042 1.00 0.00 O ATOM 303 CB LYS A 16 0.636 -8.466 -17.651 1.00 0.00 C ATOM 304 CG LYS A 16 0.146 -7.253 -18.445 1.00 0.00 C ATOM 305 CD LYS A 16 0.386 -7.445 -19.944 1.00 0.00 C ATOM 306 CE LYS A 16 0.952 -6.172 -20.576 1.00 0.00 C ATOM 307 NZ LYS A 16 2.079 -6.498 -21.478 1.00 0.00 N ATOM 0 H LYS A 16 -0.043 -10.861 -16.616 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.295 -9.480 -19.246 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.182 -8.464 -16.660 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.714 -8.400 -17.508 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.917 -7.098 -18.260 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.663 -6.357 -18.102 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.078 -8.272 -20.102 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.550 -7.714 -20.434 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.170 -5.657 -21.133 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.289 -5.490 -19.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.451 -5.623 -21.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.832 -6.970 -20.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.747 -7.131 -22.233 1.00 0.00 H new ATOM 321 N TYR A 17 2.078 -11.345 -18.011 1.00 0.00 N ATOM 322 CA TYR A 17 3.249 -12.131 -18.363 1.00 0.00 C ATOM 323 C TYR A 17 2.856 -13.561 -18.741 1.00 0.00 C ATOM 324 O TYR A 17 3.712 -14.440 -18.831 1.00 0.00 O ATOM 325 CB TYR A 17 4.123 -12.170 -17.108 1.00 0.00 C ATOM 326 CG TYR A 17 5.383 -11.307 -17.200 1.00 0.00 C ATOM 327 CD1 TYR A 17 5.277 -9.931 -17.217 1.00 0.00 C ATOM 328 CD2 TYR A 17 6.625 -11.904 -17.267 1.00 0.00 C ATOM 329 CE1 TYR A 17 6.463 -9.119 -17.305 1.00 0.00 C ATOM 330 CE2 TYR A 17 7.811 -11.092 -17.354 1.00 0.00 C ATOM 331 CZ TYR A 17 7.672 -9.739 -17.369 1.00 0.00 C ATOM 332 OH TYR A 17 8.792 -8.972 -17.451 1.00 0.00 O ATOM 0 H TYR A 17 1.745 -11.479 -17.056 1.00 0.00 H new ATOM 0 HA TYR A 17 3.764 -11.692 -19.218 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.530 -11.840 -16.255 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.415 -13.202 -16.913 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.305 -9.463 -17.164 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.708 -12.981 -17.254 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.394 -8.041 -17.320 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.789 -11.547 -17.406 1.00 0.00 H new ATOM 0 HH TYR A 17 9.582 -9.550 -17.489 1.00 0.00 H new ATOM 342 N GLY A 18 1.562 -13.748 -18.952 1.00 0.00 N ATOM 343 CA GLY A 18 1.045 -15.056 -19.319 1.00 0.00 C ATOM 344 C GLY A 18 2.064 -15.834 -20.154 1.00 0.00 C ATOM 345 O GLY A 18 1.998 -17.059 -20.238 1.00 0.00 O ATOM 0 H GLY A 18 0.856 -13.016 -18.876 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.801 -15.620 -18.419 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.120 -14.940 -19.883 1.00 0.00 H new