USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=2 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 :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD Single : A 24 CYS SG : rot 96:sc= 0.292 USER MOD ----------------------------------------------------------------- ATOM 141 N ALA A 9 -13.682 1.447 -0.643 1.00 0.00 N ATOM 142 CA ALA A 9 -12.753 2.523 -0.942 1.00 0.00 C ATOM 143 C ALA A 9 -11.592 2.523 0.044 1.00 0.00 C ATOM 144 O ALA A 9 -10.429 2.502 -0.350 1.00 0.00 O ATOM 145 CB ALA A 9 -13.475 3.860 -0.911 1.00 0.00 C ATOM 0 HA ALA A 9 -12.350 2.364 -1.942 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.770 4.660 -1.136 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.273 3.860 -1.654 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.901 4.021 0.079 1.00 0.00 H new ATOM 151 N GLN A 10 -11.923 2.511 1.330 1.00 0.00 N ATOM 152 CA GLN A 10 -10.921 2.550 2.386 1.00 0.00 C ATOM 153 C GLN A 10 -10.016 1.320 2.358 1.00 0.00 C ATOM 154 O GLN A 10 -8.834 1.412 2.690 1.00 0.00 O ATOM 155 CB GLN A 10 -11.591 2.674 3.756 1.00 0.00 C ATOM 156 CG GLN A 10 -12.249 4.026 3.991 1.00 0.00 C ATOM 157 CD GLN A 10 -12.911 4.134 5.354 1.00 0.00 C ATOM 158 OE1 GLN A 10 -13.425 3.026 5.866 1.00 0.00 O flip ATOM 159 NE2 GLN A 10 -12.965 5.211 5.945 1.00 0.00 N flip ATOM 0 H GLN A 10 -12.885 2.474 1.667 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.298 3.427 2.209 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.343 1.891 3.856 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.846 2.502 4.533 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -11.499 4.811 3.894 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.995 4.201 3.216 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -12.559 6.046 5.522 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -13.416 5.270 6.858 1.00 0.00 H new ATOM 168 N ARG A 11 -10.555 0.171 1.964 1.00 0.00 N ATOM 169 CA ARG A 11 -9.752 -1.045 1.940 1.00 0.00 C ATOM 170 C ARG A 11 -8.757 -0.996 0.783 1.00 0.00 C ATOM 171 O ARG A 11 -7.674 -1.569 0.870 1.00 0.00 O ATOM 172 CB ARG A 11 -10.626 -2.307 1.859 1.00 0.00 C ATOM 173 CG ARG A 11 -11.122 -2.649 0.465 1.00 0.00 C ATOM 174 CD ARG A 11 -11.997 -3.892 0.477 1.00 0.00 C ATOM 175 NE ARG A 11 -11.306 -5.053 1.043 1.00 0.00 N ATOM 176 CZ ARG A 11 -10.835 -6.071 0.319 1.00 0.00 C ATOM 177 NH1 ARG A 11 -10.931 -6.053 -1.003 1.00 0.00 N ATOM 178 NH2 ARG A 11 -10.260 -7.105 0.923 1.00 0.00 N ATOM 0 H ARG A 11 -11.523 0.057 1.663 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.199 -1.099 2.878 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.056 -3.152 2.244 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.487 -2.178 2.515 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.687 -1.808 0.062 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.271 -2.808 -0.197 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.900 -3.692 1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.313 -4.121 -0.541 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.177 -5.086 2.054 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.366 -5.259 -1.472 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.569 -6.833 -1.551 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.178 -7.121 1.940 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.900 -7.883 0.370 1.00 0.00 H new ATOM 192 N ILE A 12 -9.117 -0.283 -0.285 1.00 0.00 N ATOM 193 CA ILE A 12 -8.208 -0.083 -1.411 1.00 0.00 C ATOM 194 C ILE A 12 -6.965 0.669 -0.945 1.00 0.00 C ATOM 195 O ILE A 12 -5.847 0.379 -1.377 1.00 0.00 O ATOM 196 CB ILE A 12 -8.885 0.698 -2.563 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.056 -0.103 -3.143 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.882 1.038 -3.657 1.00 0.00 C ATOM 199 CD1 ILE A 12 -9.659 -1.450 -3.716 1.00 0.00 C ATOM 0 H ILE A 12 -10.028 0.163 -0.393 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.928 -1.066 -1.790 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.271 1.632 -2.154 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.800 -0.257 -2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.534 0.487 -3.926 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.385 1.586 -4.454 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.084 1.653 -3.241 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.458 0.118 -4.061 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.543 -1.954 -4.106 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -8.939 -1.305 -4.521 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.209 -2.060 -2.933 1.00 0.00 H new ATOM 211 N LEU A 13 -7.175 1.613 -0.031 1.00 0.00 N ATOM 212 CA LEU A 13 -6.089 2.387 0.553 1.00 0.00 C ATOM 213 C LEU A 13 -5.077 1.482 1.240 1.00 0.00 C ATOM 214 O LEU A 13 -3.886 1.784 1.265 1.00 0.00 O ATOM 215 CB LEU A 13 -6.626 3.416 1.555 1.00 0.00 C ATOM 216 CG LEU A 13 -7.062 4.762 0.966 1.00 0.00 C ATOM 217 CD1 LEU A 13 -8.177 4.586 -0.050 1.00 0.00 C ATOM 218 CD2 LEU A 13 -7.503 5.696 2.078 1.00 0.00 C ATOM 0 H LEU A 13 -8.099 1.860 0.323 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.591 2.914 -0.261 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.477 2.977 2.076 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.855 3.602 2.303 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.208 5.199 0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.463 5.559 -0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.831 3.948 -0.863 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.039 4.124 0.432 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.811 6.650 1.651 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.341 5.252 2.616 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.674 5.858 2.767 1.00 0.00 H new ATOM 230 N ILE A 14 -5.556 0.374 1.787 1.00 0.00 N ATOM 231 CA ILE A 14 -4.684 -0.597 2.429 1.00 0.00 C ATOM 232 C ILE A 14 -3.728 -1.199 1.408 1.00 0.00 C ATOM 233 O ILE A 14 -2.514 -1.219 1.611 1.00 0.00 O ATOM 234 CB ILE A 14 -5.496 -1.724 3.103 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.437 -1.132 4.155 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.565 -2.756 3.733 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.330 -2.153 4.825 1.00 0.00 C ATOM 0 H ILE A 14 -6.545 0.126 1.799 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.116 -0.075 3.199 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.093 -2.228 2.343 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.843 -0.628 4.917 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.061 -0.372 3.684 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.157 -3.541 4.203 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.930 -3.192 2.962 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.942 -2.273 4.485 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.966 -1.655 5.557 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.952 -2.640 4.074 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.715 -2.900 5.327 1.00 0.00 H new ATOM 249 N PHE A 15 -4.286 -1.653 0.295 1.00 0.00 N ATOM 250 CA PHE A 15 -3.508 -2.294 -0.756 1.00 0.00 C ATOM 251 C PHE A 15 -2.552 -1.308 -1.417 1.00 0.00 C ATOM 252 O PHE A 15 -1.416 -1.656 -1.744 1.00 0.00 O ATOM 253 CB PHE A 15 -4.436 -2.899 -1.807 1.00 0.00 C ATOM 254 CG PHE A 15 -5.316 -3.986 -1.266 1.00 0.00 C ATOM 255 CD1 PHE A 15 -4.862 -5.292 -1.193 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.594 -3.700 -0.828 1.00 0.00 C ATOM 257 CE1 PHE A 15 -5.672 -6.293 -0.689 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.408 -4.692 -0.323 1.00 0.00 C ATOM 259 CZ PHE A 15 -6.949 -5.991 -0.255 1.00 0.00 C ATOM 0 H PHE A 15 -5.284 -1.588 0.095 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.917 -3.087 -0.297 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.061 -2.111 -2.227 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.836 -3.300 -2.624 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.865 -5.531 -1.533 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -6.961 -2.686 -0.882 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.308 -7.308 -0.635 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.404 -4.452 0.019 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.586 -6.770 0.136 1.00 0.00 H new ATOM 269 N LEU A 16 -3.013 -0.081 -1.616 1.00 0.00 N ATOM 270 CA LEU A 16 -2.179 0.946 -2.220 1.00 0.00 C ATOM 271 C LEU A 16 -1.050 1.330 -1.266 1.00 0.00 C ATOM 272 O LEU A 16 0.066 1.618 -1.696 1.00 0.00 O ATOM 273 CB LEU A 16 -3.037 2.160 -2.646 1.00 0.00 C ATOM 274 CG LEU A 16 -3.291 3.250 -1.601 1.00 0.00 C ATOM 275 CD1 LEU A 16 -2.089 4.170 -1.494 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.531 4.047 -1.970 1.00 0.00 C ATOM 0 H LEU A 16 -3.954 0.225 -1.369 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.718 0.554 -3.127 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.557 2.625 -3.507 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.004 1.786 -2.984 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.452 2.776 -0.633 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.285 4.939 -0.747 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.214 3.592 -1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.904 4.640 -2.460 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.703 4.820 -1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.387 4.513 -2.945 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.393 3.381 -2.009 1.00 0.00 H new ATOM 288 N LEU A 17 -1.338 1.306 0.032 1.00 0.00 N ATOM 289 CA LEU A 17 -0.331 1.605 1.040 1.00 0.00 C ATOM 290 C LEU A 17 0.708 0.487 1.057 1.00 0.00 C ATOM 291 O LEU A 17 1.913 0.743 1.081 1.00 0.00 O ATOM 292 CB LEU A 17 -0.994 1.761 2.418 1.00 0.00 C ATOM 293 CG LEU A 17 -0.229 2.609 3.446 1.00 0.00 C ATOM 294 CD1 LEU A 17 -1.138 2.974 4.608 1.00 0.00 C ATOM 295 CD2 LEU A 17 0.999 1.876 3.963 1.00 0.00 C ATOM 0 H LEU A 17 -2.259 1.083 0.408 1.00 0.00 H new ATOM 0 HA LEU A 17 0.166 2.545 0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.980 2.202 2.276 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.147 0.767 2.839 1.00 0.00 H new ATOM 0 HG LEU A 17 0.102 3.519 2.946 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.583 3.575 5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.990 3.545 4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.494 2.064 5.091 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.518 2.503 4.688 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.693 0.945 4.441 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.667 1.654 3.131 1.00 0.00 H new ATOM 307 N GLU A 18 0.227 -0.753 1.016 1.00 0.00 N ATOM 308 CA GLU A 18 1.100 -1.916 0.948 1.00 0.00 C ATOM 309 C GLU A 18 1.987 -1.853 -0.290 1.00 0.00 C ATOM 310 O GLU A 18 3.169 -2.198 -0.232 1.00 0.00 O ATOM 311 CB GLU A 18 0.274 -3.201 0.936 1.00 0.00 C ATOM 312 CG GLU A 18 -0.439 -3.481 2.250 1.00 0.00 C ATOM 313 CD GLU A 18 0.525 -3.690 3.398 1.00 0.00 C ATOM 314 OE1 GLU A 18 1.454 -4.510 3.251 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.364 -3.034 4.449 1.00 0.00 O ATOM 0 H GLU A 18 -0.768 -0.976 1.029 1.00 0.00 H new ATOM 0 HA GLU A 18 1.738 -1.915 1.832 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.465 -3.140 0.137 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.928 -4.041 0.701 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.103 -2.649 2.484 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.065 -4.367 2.139 1.00 0.00 H new ATOM 322 N PHE A 19 1.409 -1.407 -1.403 1.00 0.00 N ATOM 323 CA PHE A 19 2.158 -1.217 -2.638 1.00 0.00 C ATOM 324 C PHE A 19 3.287 -0.217 -2.427 1.00 0.00 C ATOM 325 O PHE A 19 4.435 -0.492 -2.767 1.00 0.00 O ATOM 326 CB PHE A 19 1.235 -0.735 -3.761 1.00 0.00 C ATOM 327 CG PHE A 19 1.963 -0.467 -5.047 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.402 -1.514 -5.838 1.00 0.00 C ATOM 329 CD2 PHE A 19 2.222 0.830 -5.457 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.083 -1.273 -7.014 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.905 1.078 -6.630 1.00 0.00 C ATOM 332 CZ PHE A 19 3.335 0.024 -7.410 1.00 0.00 C ATOM 0 H PHE A 19 0.419 -1.170 -1.472 1.00 0.00 H new ATOM 0 HA PHE A 19 2.587 -2.177 -2.927 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.464 -1.485 -3.936 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.728 0.175 -3.441 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.210 -2.532 -5.532 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.885 1.658 -4.851 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.418 -2.099 -7.624 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.103 2.094 -6.937 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.868 0.214 -8.330 1.00 0.00 H new ATOM 342 N LEU A 20 2.955 0.936 -1.856 1.00 0.00 N ATOM 343 CA LEU A 20 3.939 1.983 -1.593 1.00 0.00 C ATOM 344 C LEU A 20 5.093 1.470 -0.736 1.00 0.00 C ATOM 345 O LEU A 20 6.237 1.883 -0.915 1.00 0.00 O ATOM 346 CB LEU A 20 3.267 3.175 -0.907 1.00 0.00 C ATOM 347 CG LEU A 20 2.764 4.288 -1.834 1.00 0.00 C ATOM 348 CD1 LEU A 20 2.006 3.724 -3.026 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.874 5.237 -1.054 1.00 0.00 C ATOM 0 H LEU A 20 2.006 1.171 -1.564 1.00 0.00 H new ATOM 0 HA LEU A 20 4.351 2.300 -2.551 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.423 2.805 -0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.975 3.609 -0.201 1.00 0.00 H new ATOM 0 HG LEU A 20 3.630 4.827 -2.217 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.665 4.542 -3.660 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.664 3.070 -3.599 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.146 3.155 -2.674 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.518 6.027 -1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.022 4.689 -0.651 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.442 5.678 -0.235 1.00 0.00 H new ATOM 361 N LEU A 21 4.790 0.576 0.196 1.00 0.00 N ATOM 362 CA LEU A 21 5.814 -0.008 1.053 1.00 0.00 C ATOM 363 C LEU A 21 6.673 -0.985 0.267 1.00 0.00 C ATOM 364 O LEU A 21 7.895 -0.864 0.237 1.00 0.00 O ATOM 365 CB LEU A 21 5.172 -0.737 2.232 1.00 0.00 C ATOM 366 CG LEU A 21 4.196 0.094 3.057 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.535 -0.772 4.114 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.903 1.277 3.703 1.00 0.00 C ATOM 0 H LEU A 21 3.844 0.239 0.378 1.00 0.00 H new ATOM 0 HA LEU A 21 6.441 0.801 1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.647 -1.614 1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.963 -1.098 2.890 1.00 0.00 H new ATOM 0 HG LEU A 21 3.426 0.483 2.391 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.840 -0.168 4.697 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.992 -1.585 3.631 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.297 -1.186 4.774 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.186 1.855 4.286 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.695 0.914 4.358 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.335 1.910 2.928 1.00 0.00 H new ATOM 380 N ASP A 22 6.016 -1.944 -0.376 1.00 0.00 N ATOM 381 CA ASP A 22 6.707 -2.996 -1.122 1.00 0.00 C ATOM 382 C ASP A 22 7.536 -2.419 -2.265 1.00 0.00 C ATOM 383 O ASP A 22 8.673 -2.834 -2.489 1.00 0.00 O ATOM 384 CB ASP A 22 5.707 -4.012 -1.674 1.00 0.00 C ATOM 385 CG ASP A 22 6.371 -5.062 -2.542 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.020 -5.981 -1.993 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.252 -4.972 -3.780 1.00 0.00 O ATOM 0 H ASP A 22 4.999 -2.017 -0.397 1.00 0.00 H new ATOM 0 HA ASP A 22 7.381 -3.497 -0.427 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.194 -4.500 -0.845 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.947 -3.491 -2.256 1.00 0.00 H new ATOM 392 N PHE A 23 6.963 -1.457 -2.976 1.00 0.00 N ATOM 393 CA PHE A 23 7.647 -0.805 -4.087 1.00 0.00 C ATOM 394 C PHE A 23 8.907 -0.098 -3.598 1.00 0.00 C ATOM 395 O PHE A 23 9.895 0.022 -4.323 1.00 0.00 O ATOM 396 CB PHE A 23 6.706 0.199 -4.761 1.00 0.00 C ATOM 397 CG PHE A 23 7.282 0.864 -5.981 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.321 0.198 -7.196 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.783 2.154 -5.913 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.849 0.806 -8.318 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.312 2.767 -7.032 1.00 0.00 C ATOM 402 CZ PHE A 23 8.345 2.092 -8.236 1.00 0.00 C ATOM 0 H PHE A 23 6.020 -1.109 -2.802 1.00 0.00 H new ATOM 0 HA PHE A 23 7.938 -1.564 -4.813 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.786 -0.314 -5.041 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.434 0.967 -4.037 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.934 -0.808 -7.266 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.760 2.687 -4.974 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.874 0.276 -9.259 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.699 3.773 -6.965 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.758 2.569 -9.112 1.00 0.00 H new ATOM 412 N CYS A 24 8.865 0.341 -2.351 1.00 0.00 N ATOM 413 CA CYS A 24 9.958 1.096 -1.763 1.00 0.00 C ATOM 414 C CYS A 24 10.686 0.284 -0.696 1.00 0.00 C ATOM 415 O CYS A 24 11.028 0.803 0.364 1.00 0.00 O ATOM 416 CB CYS A 24 9.413 2.374 -1.141 1.00 0.00 C ATOM 417 SG CYS A 24 8.476 3.413 -2.287 1.00 0.00 S ATOM 0 H CYS A 24 8.078 0.185 -1.722 1.00 0.00 H new ATOM 0 HA CYS A 24 10.670 1.335 -2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.772 2.111 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.245 2.953 -0.740 1.00 0.00 H new ATOM 0 HG CYS A 24 7.207 3.156 -2.168 1.00 0.00 H new