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= -0.37 X(o=-0.37,f=-0.53) USER MOD Single : A 24 CYS SG : rot 75:sc= 0.629 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.489 1.316 -0.356 1.00 0.00 N ATOM 142 CA ALA A 9 -12.625 2.469 -0.579 1.00 0.00 C ATOM 143 C ALA A 9 -11.436 2.466 0.375 1.00 0.00 C ATOM 144 O ALA A 9 -10.302 2.743 -0.024 1.00 0.00 O ATOM 145 CB ALA A 9 -13.416 3.757 -0.428 1.00 0.00 C ATOM 0 HA ALA A 9 -12.239 2.405 -1.596 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.758 4.610 -0.597 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.227 3.774 -1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.831 3.813 0.578 1.00 0.00 H new ATOM 151 N GLN A 10 -11.693 2.140 1.634 1.00 0.00 N ATOM 152 CA GLN A 10 -10.643 2.128 2.639 1.00 0.00 C ATOM 153 C GLN A 10 -9.706 0.940 2.460 1.00 0.00 C ATOM 154 O GLN A 10 -8.515 1.041 2.741 1.00 0.00 O ATOM 155 CB GLN A 10 -11.240 2.131 4.046 1.00 0.00 C ATOM 156 CG GLN A 10 -11.977 3.418 4.377 1.00 0.00 C ATOM 157 CD GLN A 10 -11.110 4.646 4.176 1.00 0.00 C ATOM 158 OE1 GLN A 10 -11.082 5.234 3.093 1.00 0.00 O ATOM 159 NE2 GLN A 10 -10.393 5.041 5.214 1.00 0.00 N ATOM 0 H GLN A 10 -12.616 1.881 1.982 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.055 3.036 2.507 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.927 1.290 4.145 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.442 1.978 4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.865 3.497 3.750 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.319 3.383 5.411 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -10.444 4.527 6.094 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.789 5.859 5.135 1.00 0.00 H new ATOM 168 N ARG A 11 -10.227 -0.182 1.971 1.00 0.00 N ATOM 169 CA ARG A 11 -9.381 -1.349 1.752 1.00 0.00 C ATOM 170 C ARG A 11 -8.479 -1.111 0.542 1.00 0.00 C ATOM 171 O ARG A 11 -7.358 -1.607 0.490 1.00 0.00 O ATOM 172 CB ARG A 11 -10.208 -2.635 1.581 1.00 0.00 C ATOM 173 CG ARG A 11 -10.800 -2.830 0.197 1.00 0.00 C ATOM 174 CD ARG A 11 -11.633 -4.099 0.115 1.00 0.00 C ATOM 175 NE ARG A 11 -12.782 -4.062 1.021 1.00 0.00 N ATOM 176 CZ ARG A 11 -14.009 -4.468 0.692 1.00 0.00 C ATOM 177 NH1 ARG A 11 -14.256 -4.940 -0.526 1.00 0.00 N ATOM 178 NH2 ARG A 11 -14.987 -4.401 1.586 1.00 0.00 N ATOM 0 H ARG A 11 -11.209 -0.307 1.724 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.761 -1.490 2.637 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.575 -3.491 1.814 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.018 -2.629 2.310 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.420 -1.971 -0.058 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.997 -2.873 -0.539 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.983 -4.237 -0.908 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.008 -4.959 0.357 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.635 -3.703 1.964 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.505 -4.993 -1.214 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.196 -5.249 -0.772 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.799 -4.040 2.521 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.927 -4.711 1.338 1.00 0.00 H new ATOM 192 N ILE A 12 -8.969 -0.324 -0.415 1.00 0.00 N ATOM 193 CA ILE A 12 -8.162 0.065 -1.566 1.00 0.00 C ATOM 194 C ILE A 12 -7.019 0.962 -1.108 1.00 0.00 C ATOM 195 O ILE A 12 -5.894 0.855 -1.591 1.00 0.00 O ATOM 196 CB ILE A 12 -9.001 0.803 -2.637 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.151 -0.081 -3.128 1.00 0.00 C ATOM 198 CG2 ILE A 12 -8.126 1.232 -3.809 1.00 0.00 C ATOM 199 CD1 ILE A 12 -9.706 -1.391 -3.741 1.00 0.00 C ATOM 0 H ILE A 12 -9.916 0.054 -0.415 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.769 -0.845 -2.019 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.423 1.697 -2.177 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.816 -0.292 -2.290 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.732 0.474 -3.865 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.737 1.749 -4.549 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.344 1.902 -3.453 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.671 0.352 -4.264 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.580 -1.957 -4.063 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.066 -1.192 -4.600 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.151 -1.969 -3.002 1.00 0.00 H new ATOM 211 N LEU A 13 -7.322 1.834 -0.152 1.00 0.00 N ATOM 212 CA LEU A 13 -6.319 2.690 0.458 1.00 0.00 C ATOM 213 C LEU A 13 -5.235 1.848 1.122 1.00 0.00 C ATOM 214 O LEU A 13 -4.049 2.168 1.037 1.00 0.00 O ATOM 215 CB LEU A 13 -6.976 3.622 1.483 1.00 0.00 C ATOM 216 CG LEU A 13 -6.020 4.516 2.278 1.00 0.00 C ATOM 217 CD1 LEU A 13 -5.304 5.497 1.363 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.779 5.260 3.365 1.00 0.00 C ATOM 0 H LEU A 13 -8.264 1.965 0.218 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.855 3.297 -0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.690 4.259 0.962 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.545 3.014 2.187 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.268 3.881 2.746 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.631 6.120 1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.729 4.947 0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.037 6.129 0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.089 5.892 3.923 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.552 5.880 2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.242 4.542 4.042 1.00 0.00 H new ATOM 230 N ILE A 14 -5.650 0.769 1.776 1.00 0.00 N ATOM 231 CA ILE A 14 -4.708 -0.172 2.368 1.00 0.00 C ATOM 232 C ILE A 14 -3.806 -0.754 1.287 1.00 0.00 C ATOM 233 O ILE A 14 -2.584 -0.754 1.417 1.00 0.00 O ATOM 234 CB ILE A 14 -5.428 -1.327 3.099 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.371 -0.780 4.172 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.412 -2.278 3.719 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.185 -1.851 4.869 1.00 0.00 C ATOM 0 H ILE A 14 -6.631 0.525 1.909 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.116 0.378 3.099 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.021 -1.879 2.370 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.786 -0.239 4.916 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.050 -0.060 3.714 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.935 -3.086 4.230 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.778 -2.694 2.936 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.795 -1.735 4.435 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.830 -1.389 5.616 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.797 -2.377 4.136 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.514 -2.558 5.356 1.00 0.00 H new ATOM 249 N PHE A 15 -4.426 -1.223 0.210 1.00 0.00 N ATOM 250 CA PHE A 15 -3.696 -1.829 -0.897 1.00 0.00 C ATOM 251 C PHE A 15 -2.730 -0.830 -1.523 1.00 0.00 C ATOM 252 O PHE A 15 -1.568 -1.153 -1.776 1.00 0.00 O ATOM 253 CB PHE A 15 -4.663 -2.343 -1.970 1.00 0.00 C ATOM 254 CG PHE A 15 -5.677 -3.338 -1.470 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.441 -4.083 -0.324 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.874 -3.519 -2.146 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.377 -4.985 0.135 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.814 -4.422 -1.688 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.565 -5.156 -0.546 1.00 0.00 C ATOM 0 H PHE A 15 -5.437 -1.195 0.080 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.128 -2.669 -0.496 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.190 -1.493 -2.404 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.085 -2.803 -2.772 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.514 -3.955 0.215 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.074 -2.948 -3.041 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.180 -5.559 1.029 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.743 -4.553 -2.223 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.298 -5.863 -0.186 1.00 0.00 H new ATOM 269 N LEU A 16 -3.214 0.383 -1.767 1.00 0.00 N ATOM 270 CA LEU A 16 -2.409 1.410 -2.410 1.00 0.00 C ATOM 271 C LEU A 16 -1.241 1.811 -1.508 1.00 0.00 C ATOM 272 O LEU A 16 -0.160 2.138 -1.996 1.00 0.00 O ATOM 273 CB LEU A 16 -3.297 2.608 -2.818 1.00 0.00 C ATOM 274 CG LEU A 16 -3.503 3.730 -1.794 1.00 0.00 C ATOM 275 CD1 LEU A 16 -2.290 4.645 -1.752 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.750 4.528 -2.144 1.00 0.00 C ATOM 0 H LEU A 16 -4.161 0.677 -1.528 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.974 1.014 -3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.869 3.051 -3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.278 2.219 -3.090 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.631 3.283 -0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.455 5.435 -1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.409 4.068 -1.471 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.135 5.089 -2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.890 5.324 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.636 4.964 -3.137 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.618 3.869 -2.134 1.00 0.00 H new ATOM 288 N LEU A 17 -1.459 1.764 -0.199 1.00 0.00 N ATOM 289 CA LEU A 17 -0.410 2.058 0.765 1.00 0.00 C ATOM 290 C LEU A 17 0.625 0.939 0.787 1.00 0.00 C ATOM 291 O LEU A 17 1.821 1.184 0.617 1.00 0.00 O ATOM 292 CB LEU A 17 -1.019 2.246 2.154 1.00 0.00 C ATOM 293 CG LEU A 17 -0.019 2.499 3.280 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.792 3.754 3.005 1.00 0.00 C ATOM 295 CD2 LEU A 17 -0.744 2.608 4.610 1.00 0.00 C ATOM 0 H LEU A 17 -2.358 1.524 0.219 1.00 0.00 H new ATOM 0 HA LEU A 17 0.090 2.980 0.469 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.716 3.083 2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.600 1.357 2.400 1.00 0.00 H new ATOM 0 HG LEU A 17 0.670 1.656 3.329 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.498 3.916 3.819 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.338 3.637 2.069 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.122 4.611 2.930 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.021 2.788 5.405 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.454 3.434 4.571 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.279 1.680 4.810 1.00 0.00 H new ATOM 307 N GLU A 18 0.148 -0.286 0.988 1.00 0.00 N ATOM 308 CA GLU A 18 1.005 -1.471 0.999 1.00 0.00 C ATOM 309 C GLU A 18 1.878 -1.529 -0.248 1.00 0.00 C ATOM 310 O GLU A 18 3.058 -1.871 -0.175 1.00 0.00 O ATOM 311 CB GLU A 18 0.154 -2.738 1.087 1.00 0.00 C ATOM 312 CG GLU A 18 -0.507 -2.943 2.439 1.00 0.00 C ATOM 313 CD GLU A 18 0.498 -3.232 3.531 1.00 0.00 C ATOM 314 OE1 GLU A 18 1.022 -4.366 3.578 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.775 -2.327 4.341 1.00 0.00 O ATOM 0 H GLU A 18 -0.839 -0.487 1.147 1.00 0.00 H new ATOM 0 HA GLU A 18 1.653 -1.407 1.873 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.618 -2.699 0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.781 -3.601 0.866 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.078 -2.052 2.700 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.216 -3.768 2.373 1.00 0.00 H new ATOM 322 N PHE A 19 1.286 -1.175 -1.383 1.00 0.00 N ATOM 323 CA PHE A 19 1.988 -1.180 -2.657 1.00 0.00 C ATOM 324 C PHE A 19 3.246 -0.319 -2.585 1.00 0.00 C ATOM 325 O PHE A 19 4.324 -0.750 -2.993 1.00 0.00 O ATOM 326 CB PHE A 19 1.066 -0.667 -3.768 1.00 0.00 C ATOM 327 CG PHE A 19 1.646 -0.796 -5.150 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.484 0.184 -5.661 1.00 0.00 C ATOM 329 CD2 PHE A 19 1.349 -1.895 -5.938 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.017 0.067 -6.928 1.00 0.00 C ATOM 331 CE2 PHE A 19 1.880 -2.018 -7.208 1.00 0.00 C ATOM 332 CZ PHE A 19 2.714 -1.035 -7.703 1.00 0.00 C ATOM 0 H PHE A 19 0.312 -0.879 -1.444 1.00 0.00 H new ATOM 0 HA PHE A 19 2.283 -2.205 -2.882 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.125 -1.215 -3.727 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.833 0.381 -3.579 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.722 1.049 -5.060 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.695 -2.665 -5.556 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.670 0.836 -7.313 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.643 -2.881 -7.812 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.129 -1.128 -8.696 1.00 0.00 H new ATOM 342 N LEU A 20 3.109 0.888 -2.047 1.00 0.00 N ATOM 343 CA LEU A 20 4.231 1.814 -1.965 1.00 0.00 C ATOM 344 C LEU A 20 5.231 1.386 -0.902 1.00 0.00 C ATOM 345 O LEU A 20 6.434 1.521 -1.097 1.00 0.00 O ATOM 346 CB LEU A 20 3.761 3.246 -1.693 1.00 0.00 C ATOM 347 CG LEU A 20 3.415 4.077 -2.936 1.00 0.00 C ATOM 348 CD1 LEU A 20 4.585 4.117 -3.908 1.00 0.00 C ATOM 349 CD2 LEU A 20 2.178 3.531 -3.620 1.00 0.00 C ATOM 0 H LEU A 20 2.235 1.247 -1.663 1.00 0.00 H new ATOM 0 HA LEU A 20 4.727 1.793 -2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.882 3.205 -1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.541 3.766 -1.136 1.00 0.00 H new ATOM 0 HG LEU A 20 3.208 5.096 -2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.313 4.712 -4.780 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.450 4.565 -3.418 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.831 3.103 -4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.951 4.135 -4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.356 2.500 -3.925 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.336 3.565 -2.929 1.00 0.00 H new ATOM 361 N LEU A 21 4.741 0.865 0.214 1.00 0.00 N ATOM 362 CA LEU A 21 5.620 0.397 1.281 1.00 0.00 C ATOM 363 C LEU A 21 6.491 -0.742 0.775 1.00 0.00 C ATOM 364 O LEU A 21 7.694 -0.792 1.035 1.00 0.00 O ATOM 365 CB LEU A 21 4.799 -0.068 2.483 1.00 0.00 C ATOM 366 CG LEU A 21 3.801 0.958 3.009 1.00 0.00 C ATOM 367 CD1 LEU A 21 2.999 0.383 4.162 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.514 2.233 3.436 1.00 0.00 C ATOM 0 H LEU A 21 3.745 0.755 0.406 1.00 0.00 H new ATOM 0 HA LEU A 21 6.259 1.223 1.594 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.258 -0.973 2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.481 -0.337 3.289 1.00 0.00 H new ATOM 0 HG LEU A 21 3.111 1.206 2.202 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.293 1.131 4.523 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.453 -0.497 3.822 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.674 0.102 4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.783 2.951 3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.230 2.003 4.225 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.040 2.659 2.582 1.00 0.00 H new ATOM 380 N ASP A 22 5.869 -1.647 0.038 1.00 0.00 N ATOM 381 CA ASP A 22 6.576 -2.763 -0.582 1.00 0.00 C ATOM 382 C ASP A 22 7.499 -2.265 -1.694 1.00 0.00 C ATOM 383 O ASP A 22 8.599 -2.784 -1.890 1.00 0.00 O ATOM 384 CB ASP A 22 5.571 -3.770 -1.142 1.00 0.00 C ATOM 385 CG ASP A 22 6.232 -4.905 -1.898 1.00 0.00 C ATOM 386 OD1 ASP A 22 6.598 -5.918 -1.264 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.387 -4.788 -3.130 1.00 0.00 O ATOM 0 H ASP A 22 4.866 -1.633 -0.149 1.00 0.00 H new ATOM 0 HA ASP A 22 7.186 -3.253 0.177 1.00 0.00 H new ATOM 0 HB2 ASP A 22 4.981 -4.181 -0.323 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.878 -3.253 -1.806 1.00 0.00 H new ATOM 392 N PHE A 23 7.043 -1.249 -2.410 1.00 0.00 N ATOM 393 CA PHE A 23 7.807 -0.663 -3.508 1.00 0.00 C ATOM 394 C PHE A 23 9.052 0.057 -2.984 1.00 0.00 C ATOM 395 O PHE A 23 10.120 0.000 -3.592 1.00 0.00 O ATOM 396 CB PHE A 23 6.919 0.317 -4.285 1.00 0.00 C ATOM 397 CG PHE A 23 7.522 0.832 -5.565 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.334 0.149 -6.756 1.00 0.00 C ATOM 399 CD2 PHE A 23 8.263 2.004 -5.579 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.876 0.622 -7.935 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.807 2.482 -6.755 1.00 0.00 C ATOM 402 CZ PHE A 23 8.614 1.791 -7.935 1.00 0.00 C ATOM 0 H PHE A 23 6.138 -0.807 -2.250 1.00 0.00 H new ATOM 0 HA PHE A 23 8.133 -1.463 -4.172 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.974 -0.175 -4.516 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.687 1.165 -3.641 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.757 -0.764 -6.762 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.417 2.549 -4.660 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.723 0.079 -8.856 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.383 3.396 -6.752 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.039 2.163 -8.856 1.00 0.00 H new ATOM 412 N CYS A 24 8.911 0.720 -1.844 1.00 0.00 N ATOM 413 CA CYS A 24 9.993 1.512 -1.270 1.00 0.00 C ATOM 414 C CYS A 24 10.842 0.680 -0.312 1.00 0.00 C ATOM 415 O CYS A 24 11.233 1.144 0.759 1.00 0.00 O ATOM 416 CB CYS A 24 9.419 2.716 -0.531 1.00 0.00 C ATOM 417 SG CYS A 24 8.325 3.746 -1.538 1.00 0.00 S ATOM 0 H CYS A 24 8.052 0.725 -1.294 1.00 0.00 H new ATOM 0 HA CYS A 24 10.631 1.851 -2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.868 2.365 0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.242 3.329 -0.163 1.00 0.00 H new ATOM 0 HG CYS A 24 7.179 3.149 -1.683 1.00 0.00 H new