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= -0.242 K(o=-0.24,f=-1.4) USER MOD Single : A 24 CYS SG : rot -22:sc= 0.133 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.545 1.796 -0.597 1.00 0.00 N ATOM 142 CA ALA A 9 -12.487 2.751 -0.891 1.00 0.00 C ATOM 143 C ALA A 9 -11.367 2.652 0.137 1.00 0.00 C ATOM 144 O ALA A 9 -10.184 2.637 -0.215 1.00 0.00 O ATOM 145 CB ALA A 9 -13.048 4.161 -0.923 1.00 0.00 C ATOM 0 HA ALA A 9 -12.073 2.513 -1.871 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.247 4.866 -1.144 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.815 4.230 -1.694 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.485 4.401 0.046 1.00 0.00 H new ATOM 151 N GLN A 10 -11.751 2.570 1.407 1.00 0.00 N ATOM 152 CA GLN A 10 -10.798 2.463 2.505 1.00 0.00 C ATOM 153 C GLN A 10 -9.961 1.195 2.397 1.00 0.00 C ATOM 154 O GLN A 10 -8.765 1.211 2.685 1.00 0.00 O ATOM 155 CB GLN A 10 -11.526 2.490 3.852 1.00 0.00 C ATOM 156 CG GLN A 10 -12.011 3.874 4.256 1.00 0.00 C ATOM 157 CD GLN A 10 -10.869 4.838 4.515 1.00 0.00 C ATOM 158 OE1 GLN A 10 -9.788 4.435 4.947 1.00 0.00 O ATOM 159 NE2 GLN A 10 -11.099 6.113 4.255 1.00 0.00 N ATOM 0 H GLN A 10 -12.727 2.576 1.703 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.128 3.320 2.441 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.380 1.814 3.807 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.858 2.109 4.624 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.650 4.276 3.469 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.624 3.793 5.154 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -12.009 6.405 3.898 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -10.367 6.806 4.411 1.00 0.00 H new ATOM 168 N ARG A 11 -10.577 0.100 1.967 1.00 0.00 N ATOM 169 CA ARG A 11 -9.856 -1.161 1.872 1.00 0.00 C ATOM 170 C ARG A 11 -8.838 -1.100 0.737 1.00 0.00 C ATOM 171 O ARG A 11 -7.769 -1.695 0.825 1.00 0.00 O ATOM 172 CB ARG A 11 -10.810 -2.353 1.692 1.00 0.00 C ATOM 173 CG ARG A 11 -11.166 -2.675 0.248 1.00 0.00 C ATOM 174 CD ARG A 11 -12.010 -3.937 0.148 1.00 0.00 C ATOM 175 NE ARG A 11 -11.370 -5.083 0.797 1.00 0.00 N ATOM 176 CZ ARG A 11 -11.109 -6.244 0.196 1.00 0.00 C ATOM 177 NH1 ARG A 11 -11.396 -6.416 -1.090 1.00 0.00 N ATOM 178 NH2 ARG A 11 -10.545 -7.226 0.886 1.00 0.00 N ATOM 0 H ARG A 11 -11.556 0.060 1.684 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.326 -1.316 2.812 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.356 -3.235 2.145 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.729 -2.150 2.241 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.710 -1.837 -0.189 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.253 -2.800 -0.333 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.983 -3.759 0.606 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.190 -4.170 -0.902 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.105 -4.986 1.777 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.819 -5.657 -1.624 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.193 -7.307 -1.543 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.314 -7.090 1.870 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.342 -8.117 0.433 1.00 0.00 H new ATOM 192 N ILE A 12 -9.163 -0.352 -0.316 1.00 0.00 N ATOM 193 CA ILE A 12 -8.244 -0.171 -1.435 1.00 0.00 C ATOM 194 C ILE A 12 -6.992 0.566 -0.970 1.00 0.00 C ATOM 195 O ILE A 12 -5.878 0.255 -1.395 1.00 0.00 O ATOM 196 CB ILE A 12 -8.902 0.610 -2.596 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.121 -0.150 -3.124 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.901 0.857 -3.718 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.884 0.597 -4.196 1.00 0.00 C ATOM 0 H ILE A 12 -10.053 0.136 -0.416 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.975 -1.161 -1.803 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.231 1.577 -2.215 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.795 -1.110 -3.524 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.793 -0.363 -2.293 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.386 1.408 -4.524 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.062 1.438 -3.335 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.538 -0.098 -4.099 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.734 -0.002 -4.522 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.241 1.545 -3.794 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.227 0.787 -5.045 1.00 0.00 H new ATOM 211 N LEU A 13 -7.186 1.526 -0.072 1.00 0.00 N ATOM 212 CA LEU A 13 -6.082 2.287 0.489 1.00 0.00 C ATOM 213 C LEU A 13 -5.100 1.358 1.190 1.00 0.00 C ATOM 214 O LEU A 13 -3.891 1.574 1.145 1.00 0.00 O ATOM 215 CB LEU A 13 -6.598 3.339 1.477 1.00 0.00 C ATOM 216 CG LEU A 13 -7.616 4.338 0.918 1.00 0.00 C ATOM 217 CD1 LEU A 13 -8.103 5.265 2.019 1.00 0.00 C ATOM 218 CD2 LEU A 13 -7.010 5.144 -0.217 1.00 0.00 C ATOM 0 H LEU A 13 -8.104 1.795 0.283 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.569 2.795 -0.328 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.051 2.823 2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.745 3.897 1.863 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.466 3.779 0.527 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.826 5.970 1.608 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.576 4.678 2.806 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.257 5.813 2.434 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.750 5.847 -0.599 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.143 5.693 0.149 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.702 4.471 -1.017 1.00 0.00 H new ATOM 230 N ILE A 14 -5.630 0.320 1.832 1.00 0.00 N ATOM 231 CA ILE A 14 -4.807 -0.677 2.502 1.00 0.00 C ATOM 232 C ILE A 14 -3.823 -1.310 1.522 1.00 0.00 C ATOM 233 O ILE A 14 -2.621 -1.370 1.786 1.00 0.00 O ATOM 234 CB ILE A 14 -5.675 -1.788 3.128 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.694 -1.181 4.098 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.802 -2.815 3.840 1.00 0.00 C ATOM 237 CD1 ILE A 14 -6.074 -0.535 5.318 1.00 0.00 C ATOM 0 H ILE A 14 -6.633 0.149 1.901 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.258 -0.166 3.293 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.216 -2.297 2.330 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.287 -0.436 3.567 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.381 -1.962 4.423 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.433 -3.590 4.275 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.114 -3.266 3.125 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.234 -2.324 4.630 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.861 -0.129 5.954 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.505 -1.280 5.874 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.409 0.270 5.005 1.00 0.00 H new ATOM 249 N PHE A 15 -4.342 -1.749 0.381 1.00 0.00 N ATOM 250 CA PHE A 15 -3.536 -2.433 -0.625 1.00 0.00 C ATOM 251 C PHE A 15 -2.575 -1.475 -1.318 1.00 0.00 C ATOM 252 O PHE A 15 -1.418 -1.818 -1.566 1.00 0.00 O ATOM 253 CB PHE A 15 -4.436 -3.101 -1.664 1.00 0.00 C ATOM 254 CG PHE A 15 -5.339 -4.151 -1.086 1.00 0.00 C ATOM 255 CD1 PHE A 15 -4.877 -5.435 -0.850 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.650 -3.850 -0.772 1.00 0.00 C ATOM 257 CE1 PHE A 15 -5.711 -6.397 -0.311 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.489 -4.804 -0.236 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.019 -6.080 -0.002 1.00 0.00 C ATOM 0 H PHE A 15 -5.324 -1.643 0.128 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.948 -3.194 -0.112 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.044 -2.338 -2.151 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.813 -3.553 -2.436 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.855 -5.688 -1.089 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.024 -2.852 -0.949 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.340 -7.395 -0.132 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.512 -4.553 0.000 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.672 -6.829 0.422 1.00 0.00 H new ATOM 269 N LEU A 16 -3.050 -0.274 -1.625 1.00 0.00 N ATOM 270 CA LEU A 16 -2.216 0.716 -2.286 1.00 0.00 C ATOM 271 C LEU A 16 -1.095 1.152 -1.344 1.00 0.00 C ATOM 272 O LEU A 16 -0.001 1.506 -1.785 1.00 0.00 O ATOM 273 CB LEU A 16 -3.074 1.900 -2.787 1.00 0.00 C ATOM 274 CG LEU A 16 -3.276 3.085 -1.840 1.00 0.00 C ATOM 275 CD1 LEU A 16 -2.056 3.986 -1.845 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.508 3.871 -2.251 1.00 0.00 C ATOM 0 H LEU A 16 -4.002 0.034 -1.428 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.749 0.279 -3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.621 2.277 -3.704 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.057 1.512 -3.053 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.417 2.703 -0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.219 4.823 -1.166 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.184 3.419 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.887 4.365 -2.853 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.646 4.713 -1.572 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.381 4.242 -3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.384 3.224 -2.208 1.00 0.00 H new ATOM 288 N LEU A 17 -1.371 1.102 -0.045 1.00 0.00 N ATOM 289 CA LEU A 17 -0.368 1.401 0.964 1.00 0.00 C ATOM 290 C LEU A 17 0.661 0.274 1.004 1.00 0.00 C ATOM 291 O LEU A 17 1.862 0.525 1.096 1.00 0.00 O ATOM 292 CB LEU A 17 -1.036 1.585 2.333 1.00 0.00 C ATOM 293 CG LEU A 17 -0.243 2.395 3.362 1.00 0.00 C ATOM 294 CD1 LEU A 17 -1.143 2.804 4.512 1.00 0.00 C ATOM 295 CD2 LEU A 17 0.940 1.603 3.893 1.00 0.00 C ATOM 0 H LEU A 17 -2.286 0.856 0.332 1.00 0.00 H new ATOM 0 HA LEU A 17 0.141 2.331 0.711 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.000 2.070 2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.237 0.599 2.753 1.00 0.00 H new ATOM 0 HG LEU A 17 0.137 3.287 2.864 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.568 3.379 5.237 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.963 3.414 4.133 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.546 1.913 4.993 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.483 2.205 4.621 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.582 0.691 4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.604 1.344 3.068 1.00 0.00 H new ATOM 307 N GLU A 18 0.180 -0.965 0.916 1.00 0.00 N ATOM 308 CA GLU A 18 1.059 -2.128 0.823 1.00 0.00 C ATOM 309 C GLU A 18 2.025 -1.955 -0.341 1.00 0.00 C ATOM 310 O GLU A 18 3.215 -2.266 -0.238 1.00 0.00 O ATOM 311 CB GLU A 18 0.243 -3.407 0.620 1.00 0.00 C ATOM 312 CG GLU A 18 -0.656 -3.761 1.791 1.00 0.00 C ATOM 313 CD GLU A 18 0.122 -4.075 3.049 1.00 0.00 C ATOM 314 OE1 GLU A 18 0.859 -5.082 3.058 1.00 0.00 O ATOM 315 OE2 GLU A 18 -0.027 -3.337 4.045 1.00 0.00 O ATOM 0 H GLU A 18 -0.815 -1.189 0.907 1.00 0.00 H new ATOM 0 HA GLU A 18 1.618 -2.211 1.755 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.370 -3.296 -0.274 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.927 -4.236 0.437 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.335 -2.931 1.986 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.271 -4.621 1.525 1.00 0.00 H new ATOM 322 N PHE A 19 1.493 -1.440 -1.443 1.00 0.00 N ATOM 323 CA PHE A 19 2.287 -1.149 -2.622 1.00 0.00 C ATOM 324 C PHE A 19 3.344 -0.096 -2.308 1.00 0.00 C ATOM 325 O PHE A 19 4.503 -0.254 -2.670 1.00 0.00 O ATOM 326 CB PHE A 19 1.386 -0.665 -3.760 1.00 0.00 C ATOM 327 CG PHE A 19 2.130 -0.372 -5.031 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.524 -1.401 -5.870 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.443 0.932 -5.381 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.214 -1.135 -7.035 1.00 0.00 C ATOM 331 CE2 PHE A 19 3.135 1.203 -6.544 1.00 0.00 C ATOM 332 CZ PHE A 19 3.520 0.169 -7.373 1.00 0.00 C ATOM 0 H PHE A 19 0.503 -1.215 -1.541 1.00 0.00 H new ATOM 0 HA PHE A 19 2.790 -2.064 -2.934 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.627 -1.422 -3.959 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.862 0.235 -3.440 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.289 -2.422 -5.610 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.142 1.745 -4.737 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.515 -1.946 -7.682 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.375 2.223 -6.805 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.060 0.379 -8.285 1.00 0.00 H new ATOM 342 N LEU A 20 2.937 0.970 -1.625 1.00 0.00 N ATOM 343 CA LEU A 20 3.848 2.059 -1.274 1.00 0.00 C ATOM 344 C LEU A 20 4.997 1.572 -0.391 1.00 0.00 C ATOM 345 O LEU A 20 6.108 2.107 -0.453 1.00 0.00 O ATOM 346 CB LEU A 20 3.090 3.177 -0.562 1.00 0.00 C ATOM 347 CG LEU A 20 1.998 3.852 -1.391 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.242 4.859 -0.542 1.00 0.00 C ATOM 349 CD2 LEU A 20 2.591 4.527 -2.619 1.00 0.00 C ATOM 0 H LEU A 20 1.979 1.105 -1.302 1.00 0.00 H new ATOM 0 HA LEU A 20 4.273 2.441 -2.202 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.638 2.769 0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.806 3.936 -0.246 1.00 0.00 H new ATOM 0 HG LEU A 20 1.300 3.087 -1.730 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.467 5.333 -1.144 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.783 4.349 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.933 5.619 -0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.795 5.001 -3.194 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.312 5.282 -2.306 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.091 3.782 -3.238 1.00 0.00 H new ATOM 361 N LEU A 21 4.724 0.571 0.437 1.00 0.00 N ATOM 362 CA LEU A 21 5.756 -0.024 1.279 1.00 0.00 C ATOM 363 C LEU A 21 6.803 -0.707 0.417 1.00 0.00 C ATOM 364 O LEU A 21 8.002 -0.465 0.563 1.00 0.00 O ATOM 365 CB LEU A 21 5.143 -1.039 2.242 1.00 0.00 C ATOM 366 CG LEU A 21 4.012 -0.501 3.109 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.417 -1.609 3.961 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.506 0.644 3.984 1.00 0.00 C ATOM 0 H LEU A 21 3.799 0.155 0.544 1.00 0.00 H new ATOM 0 HA LEU A 21 6.227 0.770 1.858 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.768 -1.884 1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.930 -1.421 2.893 1.00 0.00 H new ATOM 0 HG LEU A 21 3.230 -0.118 2.453 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.611 -1.204 4.573 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.023 -2.393 3.315 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.189 -2.025 4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.684 1.015 4.596 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.308 0.288 4.631 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.880 1.449 3.352 1.00 0.00 H new ATOM 380 N ASP A 22 6.332 -1.550 -0.490 1.00 0.00 N ATOM 381 CA ASP A 22 7.215 -2.248 -1.420 1.00 0.00 C ATOM 382 C ASP A 22 7.908 -1.244 -2.331 1.00 0.00 C ATOM 383 O ASP A 22 9.093 -1.360 -2.615 1.00 0.00 O ATOM 384 CB ASP A 22 6.423 -3.252 -2.261 1.00 0.00 C ATOM 385 CG ASP A 22 7.318 -4.153 -3.090 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.737 -5.211 -2.573 1.00 0.00 O ATOM 387 OD2 ASP A 22 7.588 -3.826 -4.263 1.00 0.00 O ATOM 0 H ASP A 22 5.342 -1.769 -0.604 1.00 0.00 H new ATOM 0 HA ASP A 22 7.966 -2.790 -0.845 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.806 -3.865 -1.603 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.745 -2.712 -2.922 1.00 0.00 H new ATOM 392 N PHE A 23 7.151 -0.231 -2.734 1.00 0.00 N ATOM 393 CA PHE A 23 7.629 0.834 -3.615 1.00 0.00 C ATOM 394 C PHE A 23 8.898 1.492 -3.069 1.00 0.00 C ATOM 395 O PHE A 23 9.687 2.063 -3.822 1.00 0.00 O ATOM 396 CB PHE A 23 6.521 1.879 -3.770 1.00 0.00 C ATOM 397 CG PHE A 23 6.731 2.864 -4.885 1.00 0.00 C ATOM 398 CD1 PHE A 23 6.337 2.557 -6.175 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.305 4.101 -4.640 1.00 0.00 C ATOM 400 CE1 PHE A 23 6.514 3.460 -7.201 1.00 0.00 C ATOM 401 CE2 PHE A 23 7.483 5.011 -5.663 1.00 0.00 C ATOM 402 CZ PHE A 23 7.087 4.689 -6.946 1.00 0.00 C ATOM 0 H PHE A 23 6.176 -0.122 -2.456 1.00 0.00 H new ATOM 0 HA PHE A 23 7.879 0.400 -4.583 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.575 1.363 -3.934 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.426 2.428 -2.833 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.885 1.598 -6.381 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.617 4.356 -3.638 1.00 0.00 H new ATOM 0 HE1 PHE A 23 6.204 3.206 -8.204 1.00 0.00 H new ATOM 0 HE2 PHE A 23 7.931 5.973 -5.460 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.226 5.398 -7.749 1.00 0.00 H new ATOM 412 N CYS A 24 9.092 1.391 -1.760 1.00 0.00 N ATOM 413 CA CYS A 24 10.238 2.003 -1.099 1.00 0.00 C ATOM 414 C CYS A 24 11.562 1.363 -1.533 1.00 0.00 C ATOM 415 O CYS A 24 12.608 2.007 -1.475 1.00 0.00 O ATOM 416 CB CYS A 24 10.082 1.906 0.421 1.00 0.00 C ATOM 417 SG CYS A 24 11.437 2.653 1.355 1.00 0.00 S ATOM 0 H CYS A 24 8.466 0.888 -1.132 1.00 0.00 H new ATOM 0 HA CYS A 24 10.267 3.051 -1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.148 2.387 0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.999 0.856 0.700 1.00 0.00 H new ATOM 0 HG CYS A 24 12.499 2.711 0.608 1.00 0.00 H new