USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 145 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 10 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 24 CYS SG : rot -43:sc= -0.146 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.769 1.713 -0.402 1.00 0.00 N ATOM 142 CA ALA A 9 -12.797 2.673 -0.908 1.00 0.00 C ATOM 143 C ALA A 9 -11.565 2.740 -0.008 1.00 0.00 C ATOM 144 O ALA A 9 -10.431 2.775 -0.490 1.00 0.00 O ATOM 145 CB ALA A 9 -13.432 4.048 -1.035 1.00 0.00 C ATOM 0 HA ALA A 9 -12.475 2.338 -1.894 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.695 4.756 -1.414 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.275 3.997 -1.725 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.783 4.378 -0.057 1.00 0.00 H new ATOM 151 N GLN A 10 -11.793 2.739 1.301 1.00 0.00 N ATOM 152 CA GLN A 10 -10.706 2.843 2.269 1.00 0.00 C ATOM 153 C GLN A 10 -9.898 1.551 2.337 1.00 0.00 C ATOM 154 O GLN A 10 -8.716 1.566 2.678 1.00 0.00 O ATOM 155 CB GLN A 10 -11.249 3.184 3.658 1.00 0.00 C ATOM 156 CG GLN A 10 -12.138 2.105 4.249 1.00 0.00 C ATOM 157 CD GLN A 10 -12.605 2.425 5.653 1.00 0.00 C ATOM 158 OE1 GLN A 10 -12.775 3.587 6.019 1.00 0.00 O ATOM 159 NE2 GLN A 10 -12.811 1.393 6.454 1.00 0.00 N ATOM 0 H GLN A 10 -12.722 2.667 1.717 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.048 3.645 1.935 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -10.411 3.361 4.332 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -11.813 4.115 3.599 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.007 1.966 3.606 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.595 1.160 4.259 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -12.659 0.444 6.113 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -13.122 1.546 7.413 1.00 0.00 H new ATOM 168 N ARG A 11 -10.531 0.430 2.019 1.00 0.00 N ATOM 169 CA ARG A 11 -9.841 -0.852 2.055 1.00 0.00 C ATOM 170 C ARG A 11 -8.916 -0.987 0.848 1.00 0.00 C ATOM 171 O ARG A 11 -7.973 -1.772 0.865 1.00 0.00 O ATOM 172 CB ARG A 11 -10.834 -2.019 2.126 1.00 0.00 C ATOM 173 CG ARG A 11 -11.466 -2.401 0.799 1.00 0.00 C ATOM 174 CD ARG A 11 -12.553 -3.447 0.986 1.00 0.00 C ATOM 175 NE ARG A 11 -12.054 -4.657 1.638 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.825 -5.510 2.312 1.00 0.00 C ATOM 177 NH1 ARG A 11 -14.126 -5.275 2.447 1.00 0.00 N ATOM 178 NH2 ARG A 11 -12.291 -6.595 2.860 1.00 0.00 N ATOM 0 H ARG A 11 -11.510 0.381 1.736 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.235 -0.889 2.960 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.320 -2.890 2.531 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.626 -1.761 2.829 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.889 -1.514 0.327 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.700 -2.786 0.126 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.362 -3.024 1.581 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.974 -3.708 0.015 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.057 -4.860 1.573 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.539 -4.439 2.034 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.712 -5.931 2.964 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.292 -6.775 2.765 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.880 -7.248 3.376 1.00 0.00 H new ATOM 192 N ILE A 12 -9.180 -0.199 -0.193 1.00 0.00 N ATOM 193 CA ILE A 12 -8.295 -0.148 -1.353 1.00 0.00 C ATOM 194 C ILE A 12 -6.992 0.538 -0.964 1.00 0.00 C ATOM 195 O ILE A 12 -5.917 0.201 -1.464 1.00 0.00 O ATOM 196 CB ILE A 12 -8.938 0.610 -2.536 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.264 -0.041 -2.927 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.992 0.641 -3.732 1.00 0.00 C ATOM 199 CD1 ILE A 12 -11.014 0.715 -4.001 1.00 0.00 C ATOM 0 H ILE A 12 -9.996 0.410 -0.256 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.106 -1.172 -1.674 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.131 1.636 -2.222 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.073 -1.056 -3.275 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.895 -0.121 -2.042 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.463 1.179 -4.555 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.067 1.145 -3.451 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.769 -0.379 -4.046 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.945 0.196 -4.229 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.237 1.722 -3.649 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.401 0.772 -4.901 1.00 0.00 H new ATOM 211 N LEU A 13 -7.105 1.491 -0.041 1.00 0.00 N ATOM 212 CA LEU A 13 -5.955 2.209 0.483 1.00 0.00 C ATOM 213 C LEU A 13 -4.971 1.221 1.097 1.00 0.00 C ATOM 214 O LEU A 13 -3.761 1.385 0.983 1.00 0.00 O ATOM 215 CB LEU A 13 -6.422 3.249 1.517 1.00 0.00 C ATOM 216 CG LEU A 13 -5.388 4.296 1.965 1.00 0.00 C ATOM 217 CD1 LEU A 13 -6.095 5.487 2.590 1.00 0.00 C ATOM 218 CD2 LEU A 13 -4.400 3.711 2.966 1.00 0.00 C ATOM 0 H LEU A 13 -7.996 1.783 0.361 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.448 2.737 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.282 3.776 1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.770 2.716 2.402 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.833 4.615 1.083 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.357 6.224 2.905 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.767 5.936 1.859 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.669 5.156 3.455 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.684 4.478 3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.939 3.360 3.846 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.869 2.876 2.508 1.00 0.00 H new ATOM 230 N ILE A 14 -5.507 0.181 1.724 1.00 0.00 N ATOM 231 CA ILE A 14 -4.694 -0.878 2.307 1.00 0.00 C ATOM 232 C ILE A 14 -3.780 -1.496 1.252 1.00 0.00 C ATOM 233 O ILE A 14 -2.573 -1.628 1.457 1.00 0.00 O ATOM 234 CB ILE A 14 -5.586 -1.979 2.920 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.465 -1.388 4.025 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.739 -3.123 3.460 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.423 -2.385 4.636 1.00 0.00 C ATOM 0 H ILE A 14 -6.511 0.049 1.842 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.085 -0.434 3.095 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.231 -2.379 2.138 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.825 -0.984 4.810 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.034 -0.553 3.617 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.389 -3.887 3.887 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.154 -3.557 2.649 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.067 -2.746 4.231 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.013 -1.895 5.411 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.088 -2.771 3.864 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.860 -3.209 5.075 1.00 0.00 H new ATOM 249 N PHE A 15 -4.361 -1.839 0.111 1.00 0.00 N ATOM 250 CA PHE A 15 -3.618 -2.479 -0.965 1.00 0.00 C ATOM 251 C PHE A 15 -2.616 -1.519 -1.594 1.00 0.00 C ATOM 252 O PHE A 15 -1.506 -1.917 -1.954 1.00 0.00 O ATOM 253 CB PHE A 15 -4.577 -3.005 -2.031 1.00 0.00 C ATOM 254 CG PHE A 15 -5.458 -4.123 -1.550 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.045 -5.442 -1.647 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.699 -3.854 -1.001 1.00 0.00 C ATOM 257 CE1 PHE A 15 -5.855 -6.471 -1.204 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.513 -4.877 -0.555 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.091 -6.187 -0.657 1.00 0.00 C ATOM 0 H PHE A 15 -5.348 -1.684 -0.094 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.064 -3.315 -0.537 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.204 -2.185 -2.380 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.999 -3.352 -2.888 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.079 -5.669 -2.074 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.036 -2.831 -0.920 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.522 -7.495 -1.286 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.479 -4.652 -0.127 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.726 -6.989 -0.310 1.00 0.00 H new ATOM 269 N LEU A 16 -3.005 -0.257 -1.734 1.00 0.00 N ATOM 270 CA LEU A 16 -2.116 0.745 -2.305 1.00 0.00 C ATOM 271 C LEU A 16 -0.984 1.051 -1.326 1.00 0.00 C ATOM 272 O LEU A 16 0.149 1.304 -1.733 1.00 0.00 O ATOM 273 CB LEU A 16 -2.909 2.007 -2.722 1.00 0.00 C ATOM 274 CG LEU A 16 -3.128 3.093 -1.663 1.00 0.00 C ATOM 275 CD1 LEU A 16 -1.885 3.953 -1.523 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.324 3.957 -2.037 1.00 0.00 C ATOM 0 H LEU A 16 -3.923 0.094 -1.462 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.661 0.354 -3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.394 2.462 -3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.887 1.685 -3.080 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.327 2.611 -0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.056 4.720 -0.767 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.043 3.329 -1.223 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.662 4.428 -2.478 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.470 4.725 -1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.143 4.431 -3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.217 3.335 -2.100 1.00 0.00 H new ATOM 288 N LEU A 17 -1.293 0.999 -0.035 1.00 0.00 N ATOM 289 CA LEU A 17 -0.297 1.200 1.007 1.00 0.00 C ATOM 290 C LEU A 17 0.755 0.101 0.952 1.00 0.00 C ATOM 291 O LEU A 17 1.952 0.379 0.871 1.00 0.00 O ATOM 292 CB LEU A 17 -0.970 1.215 2.379 1.00 0.00 C ATOM 293 CG LEU A 17 -0.019 1.312 3.571 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.774 2.608 3.522 1.00 0.00 C ATOM 295 CD2 LEU A 17 -0.798 1.203 4.869 1.00 0.00 C ATOM 0 H LEU A 17 -2.234 0.818 0.315 1.00 0.00 H new ATOM 0 HA LEU A 17 0.193 2.160 0.843 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.661 2.057 2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.566 0.308 2.483 1.00 0.00 H new ATOM 0 HG LEU A 17 0.689 0.485 3.522 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.445 2.657 4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.358 2.643 2.602 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.089 3.455 3.549 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.111 1.273 5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.526 2.012 4.925 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.317 0.245 4.903 1.00 0.00 H new ATOM 307 N GLU A 18 0.293 -1.143 0.981 1.00 0.00 N ATOM 308 CA GLU A 18 1.178 -2.299 0.896 1.00 0.00 C ATOM 309 C GLU A 18 2.019 -2.243 -0.378 1.00 0.00 C ATOM 310 O GLU A 18 3.162 -2.700 -0.400 1.00 0.00 O ATOM 311 CB GLU A 18 0.368 -3.595 0.930 1.00 0.00 C ATOM 312 CG GLU A 18 -0.395 -3.812 2.227 1.00 0.00 C ATOM 313 CD GLU A 18 0.512 -3.874 3.439 1.00 0.00 C ATOM 314 OE1 GLU A 18 1.396 -4.756 3.483 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.332 -3.059 4.367 1.00 0.00 O ATOM 0 H GLU A 18 -0.696 -1.378 1.063 1.00 0.00 H new ATOM 0 HA GLU A 18 1.847 -2.278 1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.339 -3.592 0.100 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.042 -4.437 0.771 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.115 -3.004 2.359 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.964 -4.739 2.157 1.00 0.00 H new ATOM 322 N PHE A 19 1.447 -1.683 -1.437 1.00 0.00 N ATOM 323 CA PHE A 19 2.168 -1.517 -2.688 1.00 0.00 C ATOM 324 C PHE A 19 3.288 -0.493 -2.525 1.00 0.00 C ATOM 325 O PHE A 19 4.443 -0.783 -2.820 1.00 0.00 O ATOM 326 CB PHE A 19 1.216 -1.086 -3.809 1.00 0.00 C ATOM 327 CG PHE A 19 1.882 -0.965 -5.151 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.211 -2.096 -5.880 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.187 0.278 -5.681 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.827 -1.988 -7.111 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.802 0.391 -6.911 1.00 0.00 C ATOM 332 CZ PHE A 19 3.124 -0.744 -7.626 1.00 0.00 C ATOM 0 H PHE A 19 0.487 -1.337 -1.452 1.00 0.00 H new ATOM 0 HA PHE A 19 2.607 -2.477 -2.959 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.402 -1.807 -3.880 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.770 -0.127 -3.546 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.983 -3.073 -5.481 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.940 1.170 -5.124 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.076 -2.878 -7.670 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.031 1.367 -7.313 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.608 -0.658 -8.588 1.00 0.00 H new ATOM 342 N LEU A 20 2.943 0.695 -2.034 1.00 0.00 N ATOM 343 CA LEU A 20 3.910 1.777 -1.863 1.00 0.00 C ATOM 344 C LEU A 20 5.078 1.368 -0.971 1.00 0.00 C ATOM 345 O LEU A 20 6.237 1.535 -1.347 1.00 0.00 O ATOM 346 CB LEU A 20 3.220 3.010 -1.277 1.00 0.00 C ATOM 347 CG LEU A 20 2.675 4.021 -2.295 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.886 3.334 -3.397 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.802 5.039 -1.587 1.00 0.00 C ATOM 0 H LEU A 20 1.994 0.934 -1.746 1.00 0.00 H new ATOM 0 HA LEU A 20 4.312 2.012 -2.849 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.395 2.676 -0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.928 3.524 -0.627 1.00 0.00 H new ATOM 0 HG LEU A 20 3.523 4.525 -2.759 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.516 4.081 -4.099 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.532 2.631 -3.923 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.044 2.797 -2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.417 5.755 -2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.969 4.530 -1.102 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.392 5.565 -0.836 1.00 0.00 H new ATOM 361 N LEU A 21 4.779 0.809 0.198 1.00 0.00 N ATOM 362 CA LEU A 21 5.820 0.489 1.170 1.00 0.00 C ATOM 363 C LEU A 21 6.723 -0.644 0.686 1.00 0.00 C ATOM 364 O LEU A 21 7.806 -0.853 1.224 1.00 0.00 O ATOM 365 CB LEU A 21 5.211 0.158 2.540 1.00 0.00 C ATOM 366 CG LEU A 21 4.177 -0.973 2.568 1.00 0.00 C ATOM 367 CD1 LEU A 21 4.846 -2.341 2.610 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.244 -0.803 3.755 1.00 0.00 C ATOM 0 H LEU A 21 3.833 0.570 0.494 1.00 0.00 H new ATOM 0 HA LEU A 21 6.444 1.376 1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.021 -0.102 3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.742 1.060 2.933 1.00 0.00 H new ATOM 0 HG LEU A 21 3.595 -0.917 1.648 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.083 -3.119 2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.471 -2.468 1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.464 -2.417 3.505 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.514 -1.613 3.763 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.822 -0.826 4.679 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.725 0.152 3.676 1.00 0.00 H new ATOM 380 N ASP A 22 6.271 -1.376 -0.321 1.00 0.00 N ATOM 381 CA ASP A 22 7.062 -2.466 -0.882 1.00 0.00 C ATOM 382 C ASP A 22 7.779 -2.017 -2.146 1.00 0.00 C ATOM 383 O ASP A 22 8.965 -2.283 -2.330 1.00 0.00 O ATOM 384 CB ASP A 22 6.176 -3.670 -1.194 1.00 0.00 C ATOM 385 CG ASP A 22 6.954 -4.817 -1.808 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.801 -5.412 -1.109 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.713 -5.136 -2.990 1.00 0.00 O ATOM 0 H ASP A 22 5.364 -1.238 -0.767 1.00 0.00 H new ATOM 0 HA ASP A 22 7.805 -2.756 -0.139 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.695 -4.011 -0.277 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.382 -3.366 -1.877 1.00 0.00 H new ATOM 392 N PHE A 23 7.052 -1.325 -3.007 1.00 0.00 N ATOM 393 CA PHE A 23 7.589 -0.858 -4.278 1.00 0.00 C ATOM 394 C PHE A 23 8.669 0.199 -4.061 1.00 0.00 C ATOM 395 O PHE A 23 9.663 0.244 -4.785 1.00 0.00 O ATOM 396 CB PHE A 23 6.455 -0.288 -5.138 1.00 0.00 C ATOM 397 CG PHE A 23 6.876 0.150 -6.512 1.00 0.00 C ATOM 398 CD1 PHE A 23 6.945 -0.761 -7.552 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.193 1.475 -6.766 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.322 -0.360 -8.818 1.00 0.00 C ATOM 401 CE2 PHE A 23 7.573 1.880 -8.030 1.00 0.00 C ATOM 402 CZ PHE A 23 7.638 0.962 -9.057 1.00 0.00 C ATOM 0 H PHE A 23 6.077 -1.071 -2.848 1.00 0.00 H new ATOM 0 HA PHE A 23 8.045 -1.703 -4.794 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.674 -1.043 -5.234 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.014 0.563 -4.618 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.701 -1.797 -7.371 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.142 2.199 -5.966 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.370 -1.081 -9.621 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.819 2.915 -8.214 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.936 1.277 -10.046 1.00 0.00 H new ATOM 412 N CYS A 24 8.485 1.032 -3.049 1.00 0.00 N ATOM 413 CA CYS A 24 9.392 2.144 -2.811 1.00 0.00 C ATOM 414 C CYS A 24 10.499 1.764 -1.827 1.00 0.00 C ATOM 415 O CYS A 24 11.155 2.634 -1.249 1.00 0.00 O ATOM 416 CB CYS A 24 8.605 3.348 -2.297 1.00 0.00 C ATOM 417 SG CYS A 24 9.502 4.915 -2.376 1.00 0.00 S ATOM 0 H CYS A 24 7.718 0.960 -2.381 1.00 0.00 H new ATOM 0 HA CYS A 24 9.872 2.404 -3.755 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.686 3.440 -2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.314 3.162 -1.263 1.00 0.00 H new ATOM 0 HG CYS A 24 10.727 4.734 -1.980 1.00 0.00 H new