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= -0.173 X(o=-0.17,f=-0.23) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -12.989 1.942 -0.904 1.00 0.00 N ATOM 142 CA ALA A 9 -11.801 2.784 -0.936 1.00 0.00 C ATOM 143 C ALA A 9 -10.965 2.603 0.324 1.00 0.00 C ATOM 144 O ALA A 9 -9.742 2.553 0.255 1.00 0.00 O ATOM 145 CB ALA A 9 -12.186 4.244 -1.109 1.00 0.00 C ATOM 0 HA ALA A 9 -11.197 2.478 -1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.285 4.858 -1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.732 4.368 -2.044 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.817 4.555 -0.276 1.00 0.00 H new ATOM 151 N GLN A 10 -11.631 2.481 1.469 1.00 0.00 N ATOM 152 CA GLN A 10 -10.942 2.314 2.746 1.00 0.00 C ATOM 153 C GLN A 10 -10.195 0.985 2.805 1.00 0.00 C ATOM 154 O GLN A 10 -9.231 0.837 3.558 1.00 0.00 O ATOM 155 CB GLN A 10 -11.933 2.399 3.909 1.00 0.00 C ATOM 156 CG GLN A 10 -12.598 3.757 4.059 1.00 0.00 C ATOM 157 CD GLN A 10 -11.599 4.884 4.232 1.00 0.00 C ATOM 158 OE1 GLN A 10 -11.185 5.519 3.261 1.00 0.00 O ATOM 159 NE2 GLN A 10 -11.196 5.131 5.466 1.00 0.00 N ATOM 0 H GLN A 10 -12.649 2.495 1.539 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.216 3.122 2.833 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.705 1.642 3.771 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -11.411 2.157 4.835 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.213 3.954 3.181 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -13.267 3.736 4.919 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -11.564 4.581 6.242 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -10.517 5.871 5.642 1.00 0.00 H new ATOM 168 N ARG A 11 -10.642 0.016 2.019 1.00 0.00 N ATOM 169 CA ARG A 11 -9.989 -1.274 1.964 1.00 0.00 C ATOM 170 C ARG A 11 -8.860 -1.257 0.941 1.00 0.00 C ATOM 171 O ARG A 11 -7.767 -1.758 1.201 1.00 0.00 O ATOM 172 CB ARG A 11 -11.016 -2.362 1.646 1.00 0.00 C ATOM 173 CG ARG A 11 -10.454 -3.542 0.882 1.00 0.00 C ATOM 174 CD ARG A 11 -11.368 -4.750 0.987 1.00 0.00 C ATOM 175 NE ARG A 11 -11.462 -5.232 2.366 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.515 -5.878 2.867 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.562 -6.160 2.101 1.00 0.00 N ATOM 178 NH2 ARG A 11 -12.517 -6.247 4.142 1.00 0.00 N ATOM 0 H ARG A 11 -11.456 0.104 1.411 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.548 -1.495 2.936 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.449 -2.721 2.580 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.828 -1.922 1.067 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.324 -3.271 -0.166 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.468 -3.794 1.271 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.362 -4.489 0.623 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.993 -5.548 0.346 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.669 -5.062 2.985 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.566 -5.882 1.120 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.363 -6.655 2.494 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.714 -6.036 4.735 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.321 -6.741 4.529 1.00 0.00 H new ATOM 192 N ILE A 12 -9.119 -0.654 -0.213 1.00 0.00 N ATOM 193 CA ILE A 12 -8.104 -0.532 -1.251 1.00 0.00 C ATOM 194 C ILE A 12 -6.969 0.369 -0.771 1.00 0.00 C ATOM 195 O ILE A 12 -5.812 0.183 -1.146 1.00 0.00 O ATOM 196 CB ILE A 12 -8.705 0.019 -2.564 1.00 0.00 C ATOM 197 CG1 ILE A 12 -9.796 -0.927 -3.072 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.623 0.205 -3.624 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.509 -0.425 -4.308 1.00 0.00 C ATOM 0 H ILE A 12 -10.021 -0.243 -0.453 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.710 -1.527 -1.456 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.146 0.995 -2.361 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.350 -1.898 -3.289 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.528 -1.083 -2.279 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.072 0.594 -4.538 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.874 0.909 -3.260 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.149 -0.754 -3.832 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.268 -1.147 -4.609 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.985 0.531 -4.090 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.789 -0.297 -5.116 1.00 0.00 H new ATOM 211 N LEU A 13 -7.316 1.328 0.082 1.00 0.00 N ATOM 212 CA LEU A 13 -6.344 2.220 0.702 1.00 0.00 C ATOM 213 C LEU A 13 -5.257 1.427 1.419 1.00 0.00 C ATOM 214 O LEU A 13 -4.085 1.798 1.386 1.00 0.00 O ATOM 215 CB LEU A 13 -7.054 3.153 1.689 1.00 0.00 C ATOM 216 CG LEU A 13 -6.165 4.161 2.422 1.00 0.00 C ATOM 217 CD1 LEU A 13 -5.558 5.153 1.446 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.966 4.885 3.492 1.00 0.00 C ATOM 0 H LEU A 13 -8.280 1.508 0.363 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.871 2.814 -0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.823 3.704 1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.564 2.541 2.433 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.351 3.619 2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.930 5.860 1.989 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.953 4.619 0.713 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.354 5.694 0.934 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.323 5.599 4.007 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.798 5.414 3.028 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.352 4.161 4.210 1.00 0.00 H new ATOM 230 N ILE A 14 -5.654 0.329 2.054 1.00 0.00 N ATOM 231 CA ILE A 14 -4.711 -0.546 2.738 1.00 0.00 C ATOM 232 C ILE A 14 -3.681 -1.085 1.754 1.00 0.00 C ATOM 233 O ILE A 14 -2.473 -1.002 1.983 1.00 0.00 O ATOM 234 CB ILE A 14 -5.430 -1.739 3.406 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.499 -1.248 4.386 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.424 -2.635 4.120 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.294 -2.367 5.019 1.00 0.00 C ATOM 0 H ILE A 14 -6.626 0.024 2.109 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.219 0.047 3.509 1.00 0.00 H new ATOM 0 HB ILE A 14 -5.922 -2.321 2.627 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.020 -0.663 5.171 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.182 -0.579 3.862 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.947 -3.471 4.585 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.700 -3.016 3.399 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.905 -2.060 4.887 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.033 -1.947 5.702 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.801 -2.938 4.241 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.622 -3.024 5.571 1.00 0.00 H new ATOM 249 N PHE A 15 -4.177 -1.608 0.643 1.00 0.00 N ATOM 250 CA PHE A 15 -3.331 -2.234 -0.361 1.00 0.00 C ATOM 251 C PHE A 15 -2.495 -1.204 -1.104 1.00 0.00 C ATOM 252 O PHE A 15 -1.334 -1.452 -1.425 1.00 0.00 O ATOM 253 CB PHE A 15 -4.185 -3.024 -1.346 1.00 0.00 C ATOM 254 CG PHE A 15 -4.945 -4.143 -0.698 1.00 0.00 C ATOM 255 CD1 PHE A 15 -4.319 -5.339 -0.395 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.283 -3.993 -0.385 1.00 0.00 C ATOM 257 CE1 PHE A 15 -5.018 -6.365 0.209 1.00 0.00 C ATOM 258 CE2 PHE A 15 -6.987 -5.013 0.217 1.00 0.00 C ATOM 259 CZ PHE A 15 -6.352 -6.202 0.516 1.00 0.00 C ATOM 0 H PHE A 15 -5.171 -1.611 0.413 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.649 -2.913 0.151 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.889 -2.348 -1.832 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.544 -3.432 -2.128 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.274 -5.471 -0.633 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.783 -3.064 -0.615 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.520 -7.295 0.441 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.033 -4.883 0.454 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.900 -7.003 0.990 1.00 0.00 H new ATOM 269 N LEU A 16 -3.084 -0.051 -1.384 1.00 0.00 N ATOM 270 CA LEU A 16 -2.363 1.014 -2.062 1.00 0.00 C ATOM 271 C LEU A 16 -1.266 1.547 -1.145 1.00 0.00 C ATOM 272 O LEU A 16 -0.205 1.959 -1.605 1.00 0.00 O ATOM 273 CB LEU A 16 -3.338 2.115 -2.539 1.00 0.00 C ATOM 274 CG LEU A 16 -3.651 3.256 -1.569 1.00 0.00 C ATOM 275 CD1 LEU A 16 -2.527 4.275 -1.564 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.960 3.919 -1.962 1.00 0.00 C ATOM 0 H LEU A 16 -4.053 0.170 -1.154 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.881 0.625 -2.959 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.930 2.552 -3.451 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.279 1.636 -2.808 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.746 2.846 -0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.768 5.079 -0.868 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.600 3.793 -1.254 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.405 4.687 -2.566 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.179 4.731 -1.269 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.877 4.318 -2.973 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.765 3.185 -1.927 1.00 0.00 H new ATOM 288 N LEU A 17 -1.520 1.508 0.157 1.00 0.00 N ATOM 289 CA LEU A 17 -0.515 1.881 1.143 1.00 0.00 C ATOM 290 C LEU A 17 0.627 0.868 1.097 1.00 0.00 C ATOM 291 O LEU A 17 1.802 1.239 1.097 1.00 0.00 O ATOM 292 CB LEU A 17 -1.149 1.932 2.542 1.00 0.00 C ATOM 293 CG LEU A 17 -0.437 2.806 3.585 1.00 0.00 C ATOM 294 CD1 LEU A 17 -1.330 2.995 4.800 1.00 0.00 C ATOM 295 CD2 LEU A 17 0.889 2.195 4.012 1.00 0.00 C ATOM 0 H LEU A 17 -2.415 1.221 0.555 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.119 2.871 0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.174 2.289 2.439 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.204 0.915 2.929 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.232 3.773 3.127 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.818 3.616 5.535 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.258 3.481 4.498 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.556 2.024 5.240 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.366 2.840 4.750 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.713 1.212 4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.540 2.095 3.144 1.00 0.00 H new ATOM 307 N GLU A 18 0.268 -0.414 1.025 1.00 0.00 N ATOM 308 CA GLU A 18 1.256 -1.482 0.923 1.00 0.00 C ATOM 309 C GLU A 18 2.058 -1.352 -0.365 1.00 0.00 C ATOM 310 O GLU A 18 3.226 -1.723 -0.410 1.00 0.00 O ATOM 311 CB GLU A 18 0.594 -2.859 0.965 1.00 0.00 C ATOM 312 CG GLU A 18 -0.201 -3.126 2.230 1.00 0.00 C ATOM 313 CD GLU A 18 -0.618 -4.575 2.355 1.00 0.00 C ATOM 314 OE1 GLU A 18 -1.323 -5.080 1.459 1.00 0.00 O ATOM 315 OE2 GLU A 18 -0.246 -5.216 3.360 1.00 0.00 O ATOM 0 H GLU A 18 -0.700 -0.735 1.036 1.00 0.00 H new ATOM 0 HA GLU A 18 1.924 -1.387 1.779 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.068 -2.958 0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.364 -3.624 0.864 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.397 -2.847 3.097 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.089 -2.493 2.238 1.00 0.00 H new ATOM 322 N PHE A 19 1.422 -0.824 -1.408 1.00 0.00 N ATOM 323 CA PHE A 19 2.094 -0.597 -2.681 1.00 0.00 C ATOM 324 C PHE A 19 3.308 0.299 -2.484 1.00 0.00 C ATOM 325 O PHE A 19 4.392 0.009 -2.986 1.00 0.00 O ATOM 326 CB PHE A 19 1.138 0.042 -3.693 1.00 0.00 C ATOM 327 CG PHE A 19 1.761 0.281 -5.040 1.00 0.00 C ATOM 328 CD1 PHE A 19 1.782 -0.723 -5.992 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.333 1.506 -5.349 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.360 -0.511 -7.228 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.913 1.723 -6.582 1.00 0.00 C ATOM 332 CZ PHE A 19 2.927 0.712 -7.522 1.00 0.00 C ATOM 0 H PHE A 19 0.441 -0.546 -1.395 1.00 0.00 H new ATOM 0 HA PHE A 19 2.420 -1.562 -3.069 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.267 -0.602 -3.814 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.780 0.991 -3.294 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.342 -1.683 -5.766 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.324 2.299 -4.616 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.368 -1.302 -7.964 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.355 2.681 -6.811 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.382 0.878 -8.487 1.00 0.00 H new ATOM 342 N LEU A 20 3.120 1.380 -1.738 1.00 0.00 N ATOM 343 CA LEU A 20 4.203 2.315 -1.465 1.00 0.00 C ATOM 344 C LEU A 20 5.299 1.657 -0.633 1.00 0.00 C ATOM 345 O LEU A 20 6.476 1.978 -0.782 1.00 0.00 O ATOM 346 CB LEU A 20 3.681 3.570 -0.752 1.00 0.00 C ATOM 347 CG LEU A 20 3.084 4.658 -1.657 1.00 0.00 C ATOM 348 CD1 LEU A 20 4.083 5.083 -2.723 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.789 4.187 -2.300 1.00 0.00 C ATOM 0 H LEU A 20 2.228 1.631 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 20 4.628 2.613 -2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.921 3.266 -0.033 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.501 4.008 -0.183 1.00 0.00 H new ATOM 0 HG LEU A 20 2.858 5.522 -1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.638 5.854 -3.352 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.980 5.477 -2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.348 4.222 -3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.389 4.978 -2.935 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.984 3.301 -2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.064 3.945 -1.523 1.00 0.00 H new ATOM 361 N LEU A 21 4.914 0.734 0.237 1.00 0.00 N ATOM 362 CA LEU A 21 5.880 0.031 1.079 1.00 0.00 C ATOM 363 C LEU A 21 6.626 -1.015 0.266 1.00 0.00 C ATOM 364 O LEU A 21 7.820 -1.231 0.456 1.00 0.00 O ATOM 365 CB LEU A 21 5.171 -0.647 2.251 1.00 0.00 C ATOM 366 CG LEU A 21 4.236 0.255 3.050 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.514 -0.547 4.119 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.007 1.408 3.675 1.00 0.00 C ATOM 0 H LEU A 21 3.944 0.453 0.380 1.00 0.00 H new ATOM 0 HA LEU A 21 6.592 0.761 1.465 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.598 -1.492 1.869 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.925 -1.052 2.926 1.00 0.00 H new ATOM 0 HG LEU A 21 3.493 0.672 2.369 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.850 0.110 4.681 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.929 -1.337 3.648 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.244 -0.991 4.796 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.322 2.040 4.241 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.773 1.014 4.343 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.480 1.998 2.890 1.00 0.00 H new ATOM 380 N ASP A 22 5.904 -1.671 -0.625 1.00 0.00 N ATOM 381 CA ASP A 22 6.480 -2.696 -1.488 1.00 0.00 C ATOM 382 C ASP A 22 7.379 -2.078 -2.553 1.00 0.00 C ATOM 383 O ASP A 22 8.467 -2.580 -2.830 1.00 0.00 O ATOM 384 CB ASP A 22 5.369 -3.513 -2.151 1.00 0.00 C ATOM 385 CG ASP A 22 5.896 -4.481 -3.189 1.00 0.00 C ATOM 386 OD1 ASP A 22 6.537 -5.484 -2.805 1.00 0.00 O ATOM 387 OD2 ASP A 22 5.666 -4.244 -4.397 1.00 0.00 O ATOM 0 H ASP A 22 4.907 -1.512 -0.773 1.00 0.00 H new ATOM 0 HA ASP A 22 7.089 -3.354 -0.869 1.00 0.00 H new ATOM 0 HB2 ASP A 22 4.825 -4.067 -1.386 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.656 -2.835 -2.621 1.00 0.00 H new ATOM 392 N PHE A 23 6.916 -0.987 -3.149 1.00 0.00 N ATOM 393 CA PHE A 23 7.684 -0.293 -4.172 1.00 0.00 C ATOM 394 C PHE A 23 8.930 0.334 -3.554 1.00 0.00 C ATOM 395 O PHE A 23 10.035 0.198 -4.078 1.00 0.00 O ATOM 396 CB PHE A 23 6.824 0.781 -4.844 1.00 0.00 C ATOM 397 CG PHE A 23 7.447 1.371 -6.075 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.379 0.702 -7.285 1.00 0.00 C ATOM 399 CD2 PHE A 23 8.102 2.591 -6.023 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.952 1.238 -8.422 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.677 3.132 -7.156 1.00 0.00 C ATOM 402 CZ PHE A 23 8.603 2.454 -8.357 1.00 0.00 C ATOM 0 H PHE A 23 6.012 -0.564 -2.941 1.00 0.00 H new ATOM 0 HA PHE A 23 7.993 -1.013 -4.930 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.859 0.348 -5.108 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.630 1.579 -4.128 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.872 -0.250 -7.341 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.163 3.125 -5.086 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.891 0.707 -9.360 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.184 4.084 -7.103 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.054 2.874 -9.244 1.00 0.00 H new ATOM 412 N CYS A 24 8.739 1.003 -2.428 1.00 0.00 N ATOM 413 CA CYS A 24 9.840 1.591 -1.680 1.00 0.00 C ATOM 414 C CYS A 24 10.291 0.634 -0.584 1.00 0.00 C ATOM 415 O CYS A 24 10.485 1.029 0.567 1.00 0.00 O ATOM 416 CB CYS A 24 9.397 2.909 -1.063 1.00 0.00 C ATOM 417 SG CYS A 24 8.815 4.132 -2.260 1.00 0.00 S ATOM 0 H CYS A 24 7.822 1.153 -2.008 1.00 0.00 H new ATOM 0 HA CYS A 24 10.674 1.775 -2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.600 2.711 -0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.231 3.333 -0.504 1.00 0.00 H new ATOM 0 HG CYS A 24 8.460 5.215 -1.636 1.00 0.00 H new