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= -0.648 K(o=-0.65,f=-1.8!) USER MOD Single : A 24 CYS SG : rot -21:sc= 0.0189 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.624 1.380 -0.329 1.00 0.00 N ATOM 142 CA ALA A 9 -12.505 2.071 -0.951 1.00 0.00 C ATOM 143 C ALA A 9 -11.309 2.125 -0.005 1.00 0.00 C ATOM 144 O ALA A 9 -10.160 2.093 -0.442 1.00 0.00 O ATOM 145 CB ALA A 9 -12.909 3.475 -1.371 1.00 0.00 C ATOM 0 HA ALA A 9 -12.215 1.512 -1.841 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.058 3.975 -1.834 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.730 3.419 -2.086 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.229 4.039 -0.495 1.00 0.00 H new ATOM 151 N GLN A 10 -11.589 2.188 1.295 1.00 0.00 N ATOM 152 CA GLN A 10 -10.536 2.252 2.302 1.00 0.00 C ATOM 153 C GLN A 10 -9.660 1.008 2.269 1.00 0.00 C ATOM 154 O GLN A 10 -8.474 1.067 2.588 1.00 0.00 O ATOM 155 CB GLN A 10 -11.123 2.478 3.707 1.00 0.00 C ATOM 156 CG GLN A 10 -12.200 1.485 4.136 1.00 0.00 C ATOM 157 CD GLN A 10 -11.646 0.159 4.621 1.00 0.00 C ATOM 158 OE1 GLN A 10 -10.541 0.091 5.155 1.00 0.00 O ATOM 159 NE2 GLN A 10 -12.415 -0.904 4.449 1.00 0.00 N ATOM 0 H GLN A 10 -12.536 2.196 1.674 1.00 0.00 H new ATOM 0 HA GLN A 10 -9.904 3.107 2.062 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -10.310 2.441 4.432 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -11.542 3.483 3.749 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.798 1.931 4.930 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.870 1.304 3.296 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.326 -0.807 4.001 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -12.096 -1.820 4.764 1.00 0.00 H new ATOM 168 N ARG A 11 -10.238 -0.113 1.858 1.00 0.00 N ATOM 169 CA ARG A 11 -9.483 -1.352 1.770 1.00 0.00 C ATOM 170 C ARG A 11 -8.506 -1.266 0.601 1.00 0.00 C ATOM 171 O ARG A 11 -7.398 -1.790 0.662 1.00 0.00 O ATOM 172 CB ARG A 11 -10.415 -2.564 1.619 1.00 0.00 C ATOM 173 CG ARG A 11 -10.832 -2.862 0.188 1.00 0.00 C ATOM 174 CD ARG A 11 -11.682 -4.114 0.107 1.00 0.00 C ATOM 175 NE ARG A 11 -12.015 -4.458 -1.271 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.349 -5.682 -1.670 1.00 0.00 C ATOM 177 NH1 ARG A 11 -12.438 -6.675 -0.791 1.00 0.00 N ATOM 178 NH2 ARG A 11 -12.612 -5.907 -2.949 1.00 0.00 N ATOM 0 H ARG A 11 -11.217 -0.189 1.583 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.924 -1.490 2.695 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.918 -3.443 2.030 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.310 -2.395 2.218 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.390 -2.016 -0.213 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.944 -2.983 -0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.149 -4.945 0.570 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.600 -3.967 0.676 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.990 -3.716 -1.970 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.250 -6.501 0.196 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.695 -7.611 -1.104 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.558 -5.143 -3.623 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.869 -6.844 -3.260 1.00 0.00 H new ATOM 192 N ILE A 12 -8.919 -0.562 -0.453 1.00 0.00 N ATOM 193 CA ILE A 12 -8.066 -0.346 -1.614 1.00 0.00 C ATOM 194 C ILE A 12 -6.922 0.588 -1.239 1.00 0.00 C ATOM 195 O ILE A 12 -5.797 0.447 -1.720 1.00 0.00 O ATOM 196 CB ILE A 12 -8.858 0.255 -2.799 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.060 -0.633 -3.139 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.955 0.419 -4.017 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.935 -0.075 -4.241 1.00 0.00 C ATOM 0 H ILE A 12 -9.841 -0.132 -0.523 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.673 -1.313 -1.928 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.224 1.240 -2.508 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.700 -1.618 -3.436 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.664 -0.771 -2.242 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.529 0.843 -4.841 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.128 1.085 -3.770 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.561 -0.554 -4.312 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.765 -0.757 -4.427 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.325 0.897 -3.939 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.346 0.037 -5.152 1.00 0.00 H new ATOM 211 N LEU A 13 -7.222 1.534 -0.359 1.00 0.00 N ATOM 212 CA LEU A 13 -6.215 2.441 0.160 1.00 0.00 C ATOM 213 C LEU A 13 -5.147 1.664 0.918 1.00 0.00 C ATOM 214 O LEU A 13 -3.971 2.016 0.881 1.00 0.00 O ATOM 215 CB LEU A 13 -6.850 3.492 1.078 1.00 0.00 C ATOM 216 CG LEU A 13 -7.976 4.320 0.453 1.00 0.00 C ATOM 217 CD1 LEU A 13 -8.523 5.320 1.457 1.00 0.00 C ATOM 218 CD2 LEU A 13 -7.488 5.039 -0.794 1.00 0.00 C ATOM 0 H LEU A 13 -8.160 1.691 0.010 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.751 2.954 -0.683 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.241 2.988 1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.069 4.172 1.418 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.778 3.640 0.166 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.322 5.899 0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.915 4.788 2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.725 5.991 1.774 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.304 5.621 -1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.666 5.705 -0.532 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.143 4.307 -1.524 1.00 0.00 H new ATOM 230 N ILE A 14 -5.564 0.608 1.609 1.00 0.00 N ATOM 231 CA ILE A 14 -4.629 -0.277 2.286 1.00 0.00 C ATOM 232 C ILE A 14 -3.769 -1.023 1.274 1.00 0.00 C ATOM 233 O ILE A 14 -2.571 -1.204 1.478 1.00 0.00 O ATOM 234 CB ILE A 14 -5.370 -1.288 3.178 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.260 -0.541 4.173 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.383 -2.192 3.911 1.00 0.00 C ATOM 237 CD1 ILE A 14 -5.492 0.337 5.143 1.00 0.00 C ATOM 0 H ILE A 14 -6.544 0.346 1.714 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.988 0.340 2.916 1.00 0.00 H new ATOM 0 HB ILE A 14 -5.995 -1.921 2.548 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.968 0.077 3.620 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.845 -1.266 4.739 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.931 -2.898 4.535 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.783 -2.740 3.185 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.730 -1.585 4.538 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.191 0.833 5.816 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.804 -0.277 5.723 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.929 1.087 4.587 1.00 0.00 H new ATOM 249 N PHE A 15 -4.383 -1.435 0.173 1.00 0.00 N ATOM 250 CA PHE A 15 -3.665 -2.144 -0.881 1.00 0.00 C ATOM 251 C PHE A 15 -2.599 -1.243 -1.495 1.00 0.00 C ATOM 252 O PHE A 15 -1.462 -1.667 -1.721 1.00 0.00 O ATOM 253 CB PHE A 15 -4.630 -2.630 -1.968 1.00 0.00 C ATOM 254 CG PHE A 15 -5.735 -3.523 -1.461 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.603 -4.216 -0.267 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.912 -3.656 -2.181 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.622 -5.024 0.198 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.936 -4.464 -1.719 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.790 -5.148 -0.528 1.00 0.00 C ATOM 0 H PHE A 15 -5.375 -1.291 -0.015 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.181 -3.013 -0.435 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.074 -1.763 -2.457 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.063 -3.168 -2.727 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.692 -4.123 0.306 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.031 -3.123 -3.113 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.505 -5.559 1.129 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.848 -4.560 -2.289 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.588 -5.779 -0.165 1.00 0.00 H new ATOM 269 N LEU A 16 -2.967 0.008 -1.750 1.00 0.00 N ATOM 270 CA LEU A 16 -2.031 0.986 -2.281 1.00 0.00 C ATOM 271 C LEU A 16 -0.988 1.327 -1.216 1.00 0.00 C ATOM 272 O LEU A 16 0.168 1.603 -1.527 1.00 0.00 O ATOM 273 CB LEU A 16 -2.793 2.229 -2.793 1.00 0.00 C ATOM 274 CG LEU A 16 -3.051 3.359 -1.792 1.00 0.00 C ATOM 275 CD1 LEU A 16 -1.818 4.231 -1.647 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.236 4.197 -2.245 1.00 0.00 C ATOM 0 H LEU A 16 -3.909 0.367 -1.596 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.498 0.570 -3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.235 2.644 -3.633 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.756 1.897 -3.182 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.280 2.919 -0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.019 5.029 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.984 3.626 -1.291 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.564 4.666 -2.614 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.411 4.998 -1.527 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.024 4.628 -3.224 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.123 3.567 -2.310 1.00 0.00 H new ATOM 288 N LEU A 17 -1.407 1.278 0.046 1.00 0.00 N ATOM 289 CA LEU A 17 -0.511 1.498 1.174 1.00 0.00 C ATOM 290 C LEU A 17 0.583 0.432 1.172 1.00 0.00 C ATOM 291 O LEU A 17 1.769 0.744 1.298 1.00 0.00 O ATOM 292 CB LEU A 17 -1.318 1.462 2.484 1.00 0.00 C ATOM 293 CG LEU A 17 -0.642 2.060 3.724 1.00 0.00 C ATOM 294 CD1 LEU A 17 -1.665 2.262 4.831 1.00 0.00 C ATOM 295 CD2 LEU A 17 0.483 1.165 4.216 1.00 0.00 C ATOM 0 H LEU A 17 -2.372 1.086 0.313 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.037 2.476 1.089 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.257 1.990 2.320 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.570 0.424 2.701 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.217 3.025 3.447 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.174 2.687 5.707 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.445 2.941 4.486 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.110 1.303 5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.945 1.612 5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.082 0.185 4.475 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.230 1.054 3.430 1.00 0.00 H new ATOM 307 N GLU A 18 0.172 -0.821 1.012 1.00 0.00 N ATOM 308 CA GLU A 18 1.108 -1.938 0.940 1.00 0.00 C ATOM 309 C GLU A 18 2.014 -1.799 -0.275 1.00 0.00 C ATOM 310 O GLU A 18 3.198 -2.131 -0.224 1.00 0.00 O ATOM 311 CB GLU A 18 0.356 -3.264 0.873 1.00 0.00 C ATOM 312 CG GLU A 18 -0.575 -3.490 2.046 1.00 0.00 C ATOM 313 CD GLU A 18 -1.239 -4.844 1.993 1.00 0.00 C ATOM 314 OE1 GLU A 18 -2.175 -5.024 1.190 1.00 0.00 O ATOM 315 OE2 GLU A 18 -0.815 -5.746 2.741 1.00 0.00 O ATOM 0 H GLU A 18 -0.808 -1.090 0.929 1.00 0.00 H new ATOM 0 HA GLU A 18 1.721 -1.924 1.841 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.221 -3.299 -0.051 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.077 -4.080 0.829 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.014 -3.398 2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.339 -2.713 2.057 1.00 0.00 H new ATOM 322 N PHE A 19 1.445 -1.300 -1.366 1.00 0.00 N ATOM 323 CA PHE A 19 2.210 -1.033 -2.573 1.00 0.00 C ATOM 324 C PHE A 19 3.330 -0.045 -2.271 1.00 0.00 C ATOM 325 O PHE A 19 4.460 -0.217 -2.716 1.00 0.00 O ATOM 326 CB PHE A 19 1.295 -0.473 -3.664 1.00 0.00 C ATOM 327 CG PHE A 19 1.985 -0.239 -4.979 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.648 0.953 -5.227 1.00 0.00 C ATOM 329 CD2 PHE A 19 1.969 -1.210 -5.967 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.282 1.170 -6.432 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.602 -0.997 -7.175 1.00 0.00 C ATOM 332 CZ PHE A 19 3.259 0.194 -7.408 1.00 0.00 C ATOM 0 H PHE A 19 0.453 -1.072 -1.437 1.00 0.00 H new ATOM 0 HA PHE A 19 2.647 -1.966 -2.927 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.466 -1.163 -3.818 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.867 0.468 -3.317 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.668 1.721 -4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.456 -2.144 -5.790 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.796 2.103 -6.612 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.583 -1.762 -7.937 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.755 0.362 -8.353 1.00 0.00 H new ATOM 342 N LEU A 20 3.006 0.981 -1.494 1.00 0.00 N ATOM 343 CA LEU A 20 3.979 1.998 -1.117 1.00 0.00 C ATOM 344 C LEU A 20 5.073 1.424 -0.219 1.00 0.00 C ATOM 345 O LEU A 20 6.170 1.973 -0.147 1.00 0.00 O ATOM 346 CB LEU A 20 3.279 3.158 -0.415 1.00 0.00 C ATOM 347 CG LEU A 20 2.201 3.860 -1.239 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.501 4.912 -0.400 1.00 0.00 C ATOM 349 CD2 LEU A 20 2.800 4.484 -2.490 1.00 0.00 C ATOM 0 H LEU A 20 2.072 1.131 -1.111 1.00 0.00 H new ATOM 0 HA LEU A 20 4.453 2.360 -2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.827 2.786 0.504 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.030 3.893 -0.126 1.00 0.00 H new ATOM 0 HG LEU A 20 1.466 3.118 -1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.735 5.405 -0.999 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.036 4.438 0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.228 5.650 -0.062 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.015 4.978 -3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.557 5.215 -2.205 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.259 3.706 -3.101 1.00 0.00 H new ATOM 361 N LEU A 21 4.774 0.327 0.472 1.00 0.00 N ATOM 362 CA LEU A 21 5.773 -0.351 1.294 1.00 0.00 C ATOM 363 C LEU A 21 6.771 -1.063 0.397 1.00 0.00 C ATOM 364 O LEU A 21 7.981 -1.014 0.621 1.00 0.00 O ATOM 365 CB LEU A 21 5.111 -1.364 2.228 1.00 0.00 C ATOM 366 CG LEU A 21 3.990 -0.806 3.100 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.350 -1.916 3.915 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.513 0.291 4.014 1.00 0.00 C ATOM 0 H LEU A 21 3.852 -0.110 0.480 1.00 0.00 H new ATOM 0 HA LEU A 21 6.287 0.395 1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.710 -2.181 1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.876 -1.791 2.876 1.00 0.00 H new ATOM 0 HG LEU A 21 3.232 -0.373 2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.552 -1.501 4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.936 -2.668 3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.102 -2.377 4.556 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.697 0.674 4.626 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.292 -0.114 4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.926 1.100 3.412 1.00 0.00 H new ATOM 380 N ASP A 22 6.242 -1.719 -0.624 1.00 0.00 N ATOM 381 CA ASP A 22 7.066 -2.400 -1.617 1.00 0.00 C ATOM 382 C ASP A 22 7.828 -1.382 -2.462 1.00 0.00 C ATOM 383 O ASP A 22 9.003 -1.564 -2.765 1.00 0.00 O ATOM 384 CB ASP A 22 6.190 -3.285 -2.510 1.00 0.00 C ATOM 385 CG ASP A 22 6.962 -3.937 -3.642 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.629 -4.965 -3.404 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.885 -3.433 -4.784 1.00 0.00 O ATOM 0 H ASP A 22 5.238 -1.796 -0.789 1.00 0.00 H new ATOM 0 HA ASP A 22 7.789 -3.031 -1.100 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.727 -4.061 -1.900 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.383 -2.683 -2.928 1.00 0.00 H new ATOM 392 N PHE A 23 7.150 -0.295 -2.814 1.00 0.00 N ATOM 393 CA PHE A 23 7.753 0.770 -3.611 1.00 0.00 C ATOM 394 C PHE A 23 8.822 1.508 -2.807 1.00 0.00 C ATOM 395 O PHE A 23 9.762 2.070 -3.370 1.00 0.00 O ATOM 396 CB PHE A 23 6.674 1.749 -4.082 1.00 0.00 C ATOM 397 CG PHE A 23 7.171 2.787 -5.047 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.511 2.436 -6.344 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.293 4.113 -4.662 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.963 3.387 -7.237 1.00 0.00 C ATOM 401 CE2 PHE A 23 7.746 5.068 -5.552 1.00 0.00 C ATOM 402 CZ PHE A 23 8.081 4.705 -6.841 1.00 0.00 C ATOM 0 H PHE A 23 6.177 -0.127 -2.559 1.00 0.00 H new ATOM 0 HA PHE A 23 8.229 0.322 -4.483 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.868 1.186 -4.553 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.248 2.250 -3.213 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.421 1.407 -6.660 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.031 4.403 -3.655 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.224 3.100 -8.245 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.838 6.098 -5.239 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.435 5.450 -7.538 1.00 0.00 H new ATOM 412 N CYS A 24 8.667 1.503 -1.488 1.00 0.00 N ATOM 413 CA CYS A 24 9.634 2.126 -0.593 1.00 0.00 C ATOM 414 C CYS A 24 11.000 1.461 -0.733 1.00 0.00 C ATOM 415 O CYS A 24 12.037 2.107 -0.582 1.00 0.00 O ATOM 416 CB CYS A 24 9.154 2.037 0.859 1.00 0.00 C ATOM 417 SG CYS A 24 10.284 2.770 2.064 1.00 0.00 S ATOM 0 H CYS A 24 7.875 1.071 -1.012 1.00 0.00 H new ATOM 0 HA CYS A 24 9.727 3.176 -0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.186 2.531 0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.000 0.989 1.114 1.00 0.00 H new ATOM 0 HG CYS A 24 11.479 2.832 1.556 1.00 0.00 H new