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= -0.921 K(o=-0.92,f=-2.7!) USER MOD Single : A 24 CYS SG : rot -22:sc= 0.0296 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.770 1.463 -0.255 1.00 0.00 N ATOM 142 CA ALA A 9 -12.752 2.413 -0.676 1.00 0.00 C ATOM 143 C ALA A 9 -11.545 2.361 0.252 1.00 0.00 C ATOM 144 O ALA A 9 -10.403 2.454 -0.193 1.00 0.00 O ATOM 145 CB ALA A 9 -13.326 3.820 -0.720 1.00 0.00 C ATOM 0 HA ALA A 9 -12.423 2.138 -1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.552 4.519 -1.037 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.155 3.853 -1.426 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.683 4.099 0.272 1.00 0.00 H new ATOM 151 N GLN A 10 -11.806 2.185 1.546 1.00 0.00 N ATOM 152 CA GLN A 10 -10.738 2.136 2.540 1.00 0.00 C ATOM 153 C GLN A 10 -9.814 0.946 2.297 1.00 0.00 C ATOM 154 O GLN A 10 -8.620 1.010 2.579 1.00 0.00 O ATOM 155 CB GLN A 10 -11.322 2.096 3.963 1.00 0.00 C ATOM 156 CG GLN A 10 -12.224 0.901 4.261 1.00 0.00 C ATOM 157 CD GLN A 10 -11.459 -0.356 4.644 1.00 0.00 C ATOM 158 OE1 GLN A 10 -10.380 -0.290 5.231 1.00 0.00 O ATOM 159 NE2 GLN A 10 -12.007 -1.513 4.305 1.00 0.00 N ATOM 0 H GLN A 10 -12.745 2.074 1.929 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.143 3.044 2.440 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -10.498 2.096 4.677 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -11.890 3.011 4.131 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.905 1.163 5.071 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.837 0.691 3.384 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -12.903 -1.530 3.819 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -11.533 -2.387 4.530 1.00 0.00 H new ATOM 168 N ARG A 11 -10.372 -0.128 1.750 1.00 0.00 N ATOM 169 CA ARG A 11 -9.601 -1.339 1.504 1.00 0.00 C ATOM 170 C ARG A 11 -8.638 -1.121 0.343 1.00 0.00 C ATOM 171 O ARG A 11 -7.590 -1.756 0.264 1.00 0.00 O ATOM 172 CB ARG A 11 -10.528 -2.529 1.225 1.00 0.00 C ATOM 173 CG ARG A 11 -10.994 -2.631 -0.217 1.00 0.00 C ATOM 174 CD ARG A 11 -12.115 -3.640 -0.373 1.00 0.00 C ATOM 175 NE ARG A 11 -11.758 -4.954 0.149 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.555 -6.016 0.090 1.00 0.00 C ATOM 177 NH1 ARG A 11 -13.721 -5.947 -0.549 1.00 0.00 N ATOM 178 NH2 ARG A 11 -12.176 -7.155 0.650 1.00 0.00 N ATOM 0 H ARG A 11 -11.351 -0.184 1.470 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.022 -1.568 2.398 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.010 -3.450 1.493 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.401 -2.454 1.873 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.334 -1.654 -0.560 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.155 -2.918 -0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.003 -3.276 0.144 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.375 -3.730 -1.428 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.843 -5.065 0.585 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.007 -5.076 -0.996 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.329 -6.765 -0.591 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.275 -7.215 1.125 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.785 -7.972 0.607 1.00 0.00 H new ATOM 192 N ILE A 12 -8.996 -0.202 -0.547 1.00 0.00 N ATOM 193 CA ILE A 12 -8.131 0.152 -1.659 1.00 0.00 C ATOM 194 C ILE A 12 -6.885 0.847 -1.134 1.00 0.00 C ATOM 195 O ILE A 12 -5.774 0.575 -1.585 1.00 0.00 O ATOM 196 CB ILE A 12 -8.857 1.065 -2.672 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.108 0.362 -3.209 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.926 1.448 -3.817 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.931 1.213 -4.152 1.00 0.00 C ATOM 0 H ILE A 12 -9.878 0.309 -0.518 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.851 -0.765 -2.178 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.159 1.979 -2.162 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.807 -0.549 -3.726 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.733 0.060 -2.368 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.458 2.091 -4.519 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.061 1.980 -3.420 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.593 0.547 -4.332 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.799 0.647 -4.489 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -11.264 2.113 -3.634 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.324 1.493 -5.013 1.00 0.00 H new ATOM 211 N LEU A 13 -7.080 1.723 -0.151 1.00 0.00 N ATOM 212 CA LEU A 13 -5.974 2.414 0.496 1.00 0.00 C ATOM 213 C LEU A 13 -5.031 1.422 1.162 1.00 0.00 C ATOM 214 O LEU A 13 -3.827 1.655 1.232 1.00 0.00 O ATOM 215 CB LEU A 13 -6.483 3.429 1.524 1.00 0.00 C ATOM 216 CG LEU A 13 -6.835 4.812 0.966 1.00 0.00 C ATOM 217 CD1 LEU A 13 -7.941 4.719 -0.068 1.00 0.00 C ATOM 218 CD2 LEU A 13 -7.234 5.753 2.093 1.00 0.00 C ATOM 0 H LEU A 13 -8.000 1.970 0.214 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.425 2.953 -0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.367 3.016 2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.723 3.550 2.296 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.949 5.214 0.474 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.170 5.715 -0.447 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.616 4.083 -0.892 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.833 4.291 0.390 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.481 6.731 1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.102 5.349 2.614 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.405 5.854 2.794 1.00 0.00 H new ATOM 230 N ILE A 14 -5.588 0.313 1.640 1.00 0.00 N ATOM 231 CA ILE A 14 -4.781 -0.762 2.203 1.00 0.00 C ATOM 232 C ILE A 14 -3.838 -1.310 1.139 1.00 0.00 C ATOM 233 O ILE A 14 -2.633 -1.433 1.361 1.00 0.00 O ATOM 234 CB ILE A 14 -5.663 -1.912 2.744 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.642 -1.377 3.794 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.797 -3.020 3.332 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.569 -2.433 4.355 1.00 0.00 C ATOM 0 H ILE A 14 -6.593 0.136 1.648 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.210 -0.349 3.034 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.236 -2.331 1.917 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.076 -0.931 4.612 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.239 -0.581 3.349 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.435 -3.820 3.707 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.137 -3.415 2.560 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.199 -2.619 4.150 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -8.233 -1.980 5.092 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.162 -2.862 3.548 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.981 -3.218 4.830 1.00 0.00 H new ATOM 249 N PHE A 15 -4.398 -1.611 -0.029 1.00 0.00 N ATOM 250 CA PHE A 15 -3.621 -2.127 -1.150 1.00 0.00 C ATOM 251 C PHE A 15 -2.560 -1.119 -1.562 1.00 0.00 C ATOM 252 O PHE A 15 -1.406 -1.477 -1.805 1.00 0.00 O ATOM 253 CB PHE A 15 -4.527 -2.421 -2.349 1.00 0.00 C ATOM 254 CG PHE A 15 -5.731 -3.261 -2.025 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.675 -4.246 -1.051 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.927 -3.055 -2.694 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.787 -5.005 -0.752 1.00 0.00 C ATOM 258 CE2 PHE A 15 -8.042 -3.812 -2.399 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.973 -4.788 -1.426 1.00 0.00 C ATOM 0 H PHE A 15 -5.394 -1.505 -0.224 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.142 -3.052 -0.830 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.862 -1.476 -2.776 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.941 -2.927 -3.116 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.751 -4.421 -0.521 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.987 -2.292 -3.456 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.730 -5.769 0.009 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.967 -3.641 -2.929 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.845 -5.381 -1.192 1.00 0.00 H new ATOM 269 N LEU A 16 -2.970 0.140 -1.647 1.00 0.00 N ATOM 270 CA LEU A 16 -2.065 1.225 -2.003 1.00 0.00 C ATOM 271 C LEU A 16 -0.918 1.306 -1.014 1.00 0.00 C ATOM 272 O LEU A 16 0.243 1.309 -1.406 1.00 0.00 O ATOM 273 CB LEU A 16 -2.806 2.564 -2.031 1.00 0.00 C ATOM 274 CG LEU A 16 -4.058 2.598 -2.904 1.00 0.00 C ATOM 275 CD1 LEU A 16 -4.695 3.976 -2.865 1.00 0.00 C ATOM 276 CD2 LEU A 16 -3.733 2.198 -4.334 1.00 0.00 C ATOM 0 H LEU A 16 -3.930 0.436 -1.473 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.670 1.017 -2.997 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.087 2.827 -1.011 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.118 3.334 -2.380 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.771 1.876 -2.506 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.586 3.983 -3.493 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.972 4.220 -1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.985 4.716 -3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.641 2.230 -4.936 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.999 2.890 -4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.326 1.187 -4.345 1.00 0.00 H new ATOM 288 N LEU A 17 -1.257 1.354 0.268 1.00 0.00 N ATOM 289 CA LEU A 17 -0.264 1.448 1.328 1.00 0.00 C ATOM 290 C LEU A 17 0.752 0.314 1.234 1.00 0.00 C ATOM 291 O LEU A 17 1.957 0.557 1.186 1.00 0.00 O ATOM 292 CB LEU A 17 -0.947 1.427 2.695 1.00 0.00 C ATOM 293 CG LEU A 17 -0.003 1.504 3.892 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.854 2.756 3.818 1.00 0.00 C ATOM 295 CD2 LEU A 17 -0.798 1.477 5.185 1.00 0.00 C ATOM 0 H LEU A 17 -2.221 1.329 0.600 1.00 0.00 H new ATOM 0 HA LEU A 17 0.268 2.392 1.208 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.645 2.263 2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.537 0.514 2.775 1.00 0.00 H new ATOM 0 HG LEU A 17 0.659 0.638 3.870 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.520 2.793 4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.446 2.738 2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.212 3.637 3.818 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.115 1.532 6.033 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.479 2.328 5.211 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.371 0.552 5.240 1.00 0.00 H new ATOM 307 N GLU A 18 0.256 -0.915 1.193 1.00 0.00 N ATOM 308 CA GLU A 18 1.116 -2.091 1.095 1.00 0.00 C ATOM 309 C GLU A 18 2.038 -1.999 -0.122 1.00 0.00 C ATOM 310 O GLU A 18 3.228 -2.314 -0.037 1.00 0.00 O ATOM 311 CB GLU A 18 0.270 -3.363 1.013 1.00 0.00 C ATOM 312 CG GLU A 18 -0.627 -3.584 2.220 1.00 0.00 C ATOM 313 CD GLU A 18 0.148 -3.774 3.508 1.00 0.00 C ATOM 314 OE1 GLU A 18 0.500 -2.767 4.156 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.392 -4.935 3.893 1.00 0.00 O ATOM 0 H GLU A 18 -0.741 -1.126 1.226 1.00 0.00 H new ATOM 0 HA GLU A 18 1.734 -2.130 1.992 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.348 -3.320 0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.932 -4.222 0.902 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.297 -2.731 2.328 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.252 -4.460 2.046 1.00 0.00 H new ATOM 322 N PHE A 19 1.488 -1.554 -1.246 1.00 0.00 N ATOM 323 CA PHE A 19 2.261 -1.395 -2.472 1.00 0.00 C ATOM 324 C PHE A 19 3.288 -0.277 -2.317 1.00 0.00 C ATOM 325 O PHE A 19 4.449 -0.426 -2.698 1.00 0.00 O ATOM 326 CB PHE A 19 1.331 -1.093 -3.650 1.00 0.00 C ATOM 327 CG PHE A 19 2.043 -0.973 -4.966 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.487 -2.103 -5.630 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.271 0.269 -5.539 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.146 -2.000 -6.839 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.929 0.378 -6.749 1.00 0.00 C ATOM 332 CZ PHE A 19 3.367 -0.758 -7.399 1.00 0.00 C ATOM 0 H PHE A 19 0.505 -1.296 -1.333 1.00 0.00 H new ATOM 0 HA PHE A 19 2.789 -2.328 -2.669 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.583 -1.882 -3.722 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.796 -0.164 -3.450 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.316 -3.078 -5.197 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.931 1.161 -5.034 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.488 -2.890 -7.346 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.100 1.351 -7.186 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.882 -0.675 -8.345 1.00 0.00 H new ATOM 342 N LEU A 20 2.849 0.840 -1.754 1.00 0.00 N ATOM 343 CA LEU A 20 3.719 1.985 -1.527 1.00 0.00 C ATOM 344 C LEU A 20 4.898 1.620 -0.635 1.00 0.00 C ATOM 345 O LEU A 20 6.017 2.042 -0.891 1.00 0.00 O ATOM 346 CB LEU A 20 2.926 3.138 -0.911 1.00 0.00 C ATOM 347 CG LEU A 20 2.329 4.149 -1.900 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.684 3.456 -3.093 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.308 5.017 -1.190 1.00 0.00 C ATOM 0 H LEU A 20 1.887 0.978 -1.444 1.00 0.00 H new ATOM 0 HA LEU A 20 4.115 2.300 -2.492 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.114 2.718 -0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.579 3.675 -0.223 1.00 0.00 H new ATOM 0 HG LEU A 20 3.141 4.770 -2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.273 4.205 -3.770 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.433 2.864 -3.618 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.884 2.803 -2.745 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.886 5.733 -1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.512 4.389 -0.791 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.791 5.553 -0.373 1.00 0.00 H new ATOM 361 N LEU A 21 4.649 0.830 0.405 1.00 0.00 N ATOM 362 CA LEU A 21 5.719 0.383 1.296 1.00 0.00 C ATOM 363 C LEU A 21 6.720 -0.466 0.531 1.00 0.00 C ATOM 364 O LEU A 21 7.932 -0.349 0.716 1.00 0.00 O ATOM 365 CB LEU A 21 5.149 -0.431 2.458 1.00 0.00 C ATOM 366 CG LEU A 21 4.060 0.270 3.261 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.488 -0.663 4.315 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.599 1.540 3.905 1.00 0.00 C ATOM 0 H LEU A 21 3.721 0.487 0.652 1.00 0.00 H new ATOM 0 HA LEU A 21 6.220 1.266 1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.746 -1.364 2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.964 -0.694 3.132 1.00 0.00 H new ATOM 0 HG LEU A 21 3.258 0.548 2.578 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.712 -0.144 4.878 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.060 -1.540 3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.282 -0.975 4.994 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.805 2.025 4.473 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.422 1.288 4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.956 2.218 3.130 1.00 0.00 H new ATOM 380 N ASP A 22 6.195 -1.318 -0.331 1.00 0.00 N ATOM 381 CA ASP A 22 7.021 -2.206 -1.144 1.00 0.00 C ATOM 382 C ASP A 22 7.863 -1.417 -2.141 1.00 0.00 C ATOM 383 O ASP A 22 9.062 -1.652 -2.282 1.00 0.00 O ATOM 384 CB ASP A 22 6.146 -3.210 -1.894 1.00 0.00 C ATOM 385 CG ASP A 22 6.956 -4.145 -2.769 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.632 -5.043 -2.221 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.917 -3.998 -4.006 1.00 0.00 O ATOM 0 H ASP A 22 5.192 -1.417 -0.490 1.00 0.00 H new ATOM 0 HA ASP A 22 7.691 -2.742 -0.472 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.573 -3.796 -1.175 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.427 -2.671 -2.511 1.00 0.00 H new ATOM 392 N PHE A 23 7.223 -0.478 -2.821 1.00 0.00 N ATOM 393 CA PHE A 23 7.882 0.319 -3.850 1.00 0.00 C ATOM 394 C PHE A 23 8.824 1.357 -3.234 1.00 0.00 C ATOM 395 O PHE A 23 9.838 1.723 -3.833 1.00 0.00 O ATOM 396 CB PHE A 23 6.821 1.011 -4.714 1.00 0.00 C ATOM 397 CG PHE A 23 7.362 1.668 -5.954 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.598 0.923 -7.099 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.624 3.030 -5.980 1.00 0.00 C ATOM 400 CE1 PHE A 23 8.084 1.522 -8.243 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.113 3.633 -7.121 1.00 0.00 C ATOM 402 CZ PHE A 23 8.343 2.879 -8.255 1.00 0.00 C ATOM 0 H PHE A 23 6.240 -0.246 -2.679 1.00 0.00 H new ATOM 0 HA PHE A 23 8.484 -0.345 -4.470 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.071 0.276 -5.005 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.313 1.763 -4.111 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.399 -0.139 -7.096 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.443 3.625 -5.097 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.262 0.930 -9.129 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.316 4.694 -7.127 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.725 3.349 -9.149 1.00 0.00 H new ATOM 412 N CYS A 24 8.488 1.803 -2.026 1.00 0.00 N ATOM 413 CA CYS A 24 9.232 2.860 -1.343 1.00 0.00 C ATOM 414 C CYS A 24 10.672 2.452 -1.056 1.00 0.00 C ATOM 415 O CYS A 24 11.561 3.306 -1.019 1.00 0.00 O ATOM 416 CB CYS A 24 8.535 3.230 -0.030 1.00 0.00 C ATOM 417 SG CYS A 24 9.304 4.594 0.872 1.00 0.00 S ATOM 0 H CYS A 24 7.695 1.444 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 24 9.254 3.723 -2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.499 3.492 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.514 2.352 0.615 1.00 0.00 H new ATOM 0 HG CYS A 24 10.547 4.707 0.510 1.00 0.00 H new