USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 138 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 169 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.165) USER MOD Single : A 173 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 181 GLN : amide:sc= -0.0147 X(o=-0.015,f=0) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 169 -11.219 -6.886 -1.290 1.00 0.00 N ATOM 265 CA LYS A 169 -10.244 -7.043 -0.254 1.00 0.00 C ATOM 266 C LYS A 169 -8.940 -7.641 -0.746 1.00 0.00 C ATOM 267 O LYS A 169 -7.872 -7.232 -0.292 1.00 0.00 O ATOM 268 CB LYS A 169 -10.851 -7.836 0.902 1.00 0.00 C ATOM 269 CG LYS A 169 -9.927 -8.070 2.063 1.00 0.00 C ATOM 270 CD LYS A 169 -10.676 -8.656 3.228 1.00 0.00 C ATOM 271 CE LYS A 169 -9.751 -8.968 4.383 1.00 0.00 C ATOM 272 NZ LYS A 169 -8.794 -10.052 4.062 1.00 0.00 N ATOM 0 HA LYS A 169 -9.974 -6.050 0.106 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -11.735 -7.308 1.261 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -11.187 -8.801 0.524 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -9.124 -8.744 1.765 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -9.462 -7.130 2.359 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -11.445 -7.957 3.556 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -11.186 -9.566 2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -9.199 -8.069 4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -10.343 -9.255 5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -8.324 -10.369 4.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -9.305 -10.850 3.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -8.081 -9.699 3.393 1.00 0.00 H new ATOM 286 N GLU A 170 -9.009 -8.571 -1.681 1.00 0.00 N ATOM 287 CA GLU A 170 -7.799 -9.166 -2.205 1.00 0.00 C ATOM 288 C GLU A 170 -7.078 -8.208 -3.156 1.00 0.00 C ATOM 289 O GLU A 170 -5.846 -8.212 -3.221 1.00 0.00 O ATOM 290 CB GLU A 170 -8.038 -10.548 -2.833 1.00 0.00 C ATOM 291 CG GLU A 170 -8.993 -10.564 -4.002 1.00 0.00 C ATOM 292 CD GLU A 170 -9.211 -11.948 -4.550 1.00 0.00 C ATOM 293 OE1 GLU A 170 -10.120 -12.656 -4.064 1.00 0.00 O ATOM 294 OE2 GLU A 170 -8.491 -12.350 -5.484 1.00 0.00 O ATOM 0 H GLU A 170 -9.876 -8.924 -2.086 1.00 0.00 H new ATOM 0 HA GLU A 170 -7.137 -9.341 -1.357 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -7.080 -10.951 -3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -8.419 -11.219 -2.063 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -9.950 -10.145 -3.691 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -8.606 -9.921 -4.792 1.00 0.00 H new ATOM 301 N ALA A 171 -7.837 -7.368 -3.873 1.00 0.00 N ATOM 302 CA ALA A 171 -7.231 -6.355 -4.736 1.00 0.00 C ATOM 303 C ALA A 171 -6.473 -5.355 -3.889 1.00 0.00 C ATOM 304 O ALA A 171 -5.307 -5.057 -4.160 1.00 0.00 O ATOM 305 CB ALA A 171 -8.272 -5.633 -5.578 1.00 0.00 C ATOM 0 H ALA A 171 -8.857 -7.372 -3.871 1.00 0.00 H new ATOM 0 HA ALA A 171 -6.547 -6.861 -5.418 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -7.781 -4.889 -6.205 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -8.792 -6.353 -6.210 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -8.990 -5.139 -4.924 1.00 0.00 H new ATOM 311 N ALA A 172 -7.136 -4.856 -2.844 1.00 0.00 N ATOM 312 CA ALA A 172 -6.514 -3.932 -1.900 1.00 0.00 C ATOM 313 C ALA A 172 -5.298 -4.588 -1.261 1.00 0.00 C ATOM 314 O ALA A 172 -4.236 -3.968 -1.125 1.00 0.00 O ATOM 315 CB ALA A 172 -7.510 -3.518 -0.827 1.00 0.00 C ATOM 0 H ALA A 172 -8.108 -5.079 -2.631 1.00 0.00 H new ATOM 0 HA ALA A 172 -6.196 -3.040 -2.439 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -7.030 -2.829 -0.132 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -8.364 -3.027 -1.293 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -7.850 -4.401 -0.286 1.00 0.00 H new ATOM 321 N GLN A 173 -5.459 -5.865 -0.935 1.00 0.00 N ATOM 322 CA GLN A 173 -4.421 -6.675 -0.321 1.00 0.00 C ATOM 323 C GLN A 173 -3.187 -6.719 -1.200 1.00 0.00 C ATOM 324 O GLN A 173 -2.108 -6.368 -0.761 1.00 0.00 O ATOM 325 CB GLN A 173 -4.936 -8.091 -0.086 1.00 0.00 C ATOM 326 CG GLN A 173 -4.003 -8.989 0.698 1.00 0.00 C ATOM 327 CD GLN A 173 -4.571 -10.376 0.882 1.00 0.00 C ATOM 328 OE1 GLN A 173 -5.786 -10.571 0.939 1.00 0.00 O ATOM 329 NE2 GLN A 173 -3.715 -11.348 0.957 1.00 0.00 N ATOM 0 H GLN A 173 -6.330 -6.372 -1.094 1.00 0.00 H new ATOM 0 HA GLN A 173 -4.153 -6.224 0.635 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -5.888 -8.032 0.441 1.00 0.00 H new ATOM 0 HB3 GLN A 173 -5.135 -8.554 -1.052 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -3.045 -9.055 0.181 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -3.808 -8.545 1.674 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -2.715 -11.152 0.906 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -4.042 -12.308 1.067 1.00 0.00 H new ATOM 338 N LEU A 174 -3.350 -7.118 -2.460 1.00 0.00 N ATOM 339 CA LEU A 174 -2.219 -7.224 -3.358 1.00 0.00 C ATOM 340 C LEU A 174 -1.590 -5.866 -3.671 1.00 0.00 C ATOM 341 O LEU A 174 -0.378 -5.778 -3.837 1.00 0.00 O ATOM 342 CB LEU A 174 -2.559 -8.061 -4.614 1.00 0.00 C ATOM 343 CG LEU A 174 -3.727 -7.597 -5.499 1.00 0.00 C ATOM 344 CD1 LEU A 174 -3.314 -6.518 -6.487 1.00 0.00 C ATOM 345 CD2 LEU A 174 -4.367 -8.776 -6.197 1.00 0.00 C ATOM 0 H LEU A 174 -4.248 -7.369 -2.872 1.00 0.00 H new ATOM 0 HA LEU A 174 -1.441 -7.779 -2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -1.666 -8.105 -5.237 1.00 0.00 H new ATOM 0 HB3 LEU A 174 -2.771 -9.079 -4.289 1.00 0.00 H new ATOM 0 HG LEU A 174 -4.471 -7.143 -4.844 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -4.175 -6.226 -7.088 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -2.940 -5.651 -5.943 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -2.530 -6.903 -7.140 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -5.192 -8.427 -6.819 1.00 0.00 H new ATOM 0 HD22 LEU A 174 -3.626 -9.274 -6.823 1.00 0.00 H new ATOM 0 HD23 LEU A 174 -4.745 -9.478 -5.453 1.00 0.00 H new ATOM 357 N ARG A 175 -2.396 -4.805 -3.700 1.00 0.00 N ATOM 358 CA ARG A 175 -1.857 -3.470 -3.927 1.00 0.00 C ATOM 359 C ARG A 175 -1.008 -3.033 -2.738 1.00 0.00 C ATOM 360 O ARG A 175 0.067 -2.463 -2.904 1.00 0.00 O ATOM 361 CB ARG A 175 -2.952 -2.439 -4.233 1.00 0.00 C ATOM 362 CG ARG A 175 -3.731 -2.700 -5.517 1.00 0.00 C ATOM 363 CD ARG A 175 -2.817 -2.737 -6.734 1.00 0.00 C ATOM 364 NE ARG A 175 -3.559 -2.982 -7.974 1.00 0.00 N ATOM 365 CZ ARG A 175 -3.090 -3.667 -9.033 1.00 0.00 C ATOM 366 NH1 ARG A 175 -1.866 -4.210 -9.010 1.00 0.00 N ATOM 367 NH2 ARG A 175 -3.845 -3.801 -10.111 1.00 0.00 N ATOM 0 H ARG A 175 -3.407 -4.844 -3.571 1.00 0.00 H new ATOM 0 HA ARG A 175 -1.224 -3.521 -4.813 1.00 0.00 H new ATOM 0 HB2 ARG A 175 -3.652 -2.414 -3.398 1.00 0.00 H new ATOM 0 HB3 ARG A 175 -2.495 -1.451 -4.296 1.00 0.00 H new ATOM 0 HG2 ARG A 175 -4.263 -3.647 -5.433 1.00 0.00 H new ATOM 0 HG3 ARG A 175 -4.483 -1.922 -5.651 1.00 0.00 H new ATOM 0 HD2 ARG A 175 -2.282 -1.791 -6.813 1.00 0.00 H new ATOM 0 HD3 ARG A 175 -2.068 -3.517 -6.600 1.00 0.00 H new ATOM 0 HE ARG A 175 -4.504 -2.604 -8.039 1.00 0.00 H new ATOM 0 HH11 ARG A 175 -1.278 -4.107 -8.183 1.00 0.00 H new ATOM 0 HH12 ARG A 175 -1.522 -4.727 -9.819 1.00 0.00 H new ATOM 0 HH21 ARG A 175 -4.777 -3.386 -10.136 1.00 0.00 H new ATOM 0 HH22 ARG A 175 -3.496 -4.319 -10.917 1.00 0.00 H new ATOM 381 N GLU A 176 -1.471 -3.343 -1.554 1.00 0.00 N ATOM 382 CA GLU A 176 -0.735 -3.041 -0.350 1.00 0.00 C ATOM 383 C GLU A 176 0.514 -3.920 -0.281 1.00 0.00 C ATOM 384 O GLU A 176 1.630 -3.436 -0.033 1.00 0.00 O ATOM 385 CB GLU A 176 -1.620 -3.288 0.870 1.00 0.00 C ATOM 386 CG GLU A 176 -0.956 -3.001 2.198 1.00 0.00 C ATOM 387 CD GLU A 176 -1.861 -3.309 3.349 1.00 0.00 C ATOM 388 OE1 GLU A 176 -2.004 -4.514 3.710 1.00 0.00 O ATOM 389 OE2 GLU A 176 -2.457 -2.381 3.921 1.00 0.00 O ATOM 0 H GLU A 176 -2.364 -3.810 -1.396 1.00 0.00 H new ATOM 0 HA GLU A 176 -0.433 -1.994 -0.361 1.00 0.00 H new ATOM 0 HB2 GLU A 176 -2.514 -2.670 0.785 1.00 0.00 H new ATOM 0 HB3 GLU A 176 -1.948 -4.327 0.860 1.00 0.00 H new ATOM 0 HG2 GLU A 176 -0.044 -3.592 2.284 1.00 0.00 H new ATOM 0 HG3 GLU A 176 -0.661 -1.952 2.238 1.00 0.00 H new ATOM 396 N GLU A 177 0.319 -5.201 -0.554 1.00 0.00 N ATOM 397 CA GLU A 177 1.361 -6.193 -0.478 1.00 0.00 C ATOM 398 C GLU A 177 2.493 -5.929 -1.458 1.00 0.00 C ATOM 399 O GLU A 177 3.663 -6.117 -1.109 1.00 0.00 O ATOM 400 CB GLU A 177 0.799 -7.576 -0.660 1.00 0.00 C ATOM 401 CG GLU A 177 1.784 -8.683 -0.379 1.00 0.00 C ATOM 402 CD GLU A 177 1.154 -10.034 -0.466 1.00 0.00 C ATOM 403 OE1 GLU A 177 0.467 -10.434 0.490 1.00 0.00 O ATOM 404 OE2 GLU A 177 1.333 -10.727 -1.488 1.00 0.00 O ATOM 0 H GLU A 177 -0.585 -5.579 -0.838 1.00 0.00 H new ATOM 0 HA GLU A 177 1.791 -6.123 0.521 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -0.063 -7.696 -0.003 1.00 0.00 H new ATOM 0 HB3 GLU A 177 0.437 -7.678 -1.683 1.00 0.00 H new ATOM 0 HG2 GLU A 177 2.609 -8.622 -1.089 1.00 0.00 H new ATOM 0 HG3 GLU A 177 2.209 -8.545 0.615 1.00 0.00 H new ATOM 411 N ARG A 178 2.175 -5.474 -2.676 1.00 0.00 N ATOM 412 CA ARG A 178 3.225 -5.151 -3.611 1.00 0.00 C ATOM 413 C ARG A 178 4.082 -4.007 -3.075 1.00 0.00 C ATOM 414 O ARG A 178 5.290 -4.059 -3.158 1.00 0.00 O ATOM 415 CB ARG A 178 2.710 -4.864 -5.023 1.00 0.00 C ATOM 416 CG ARG A 178 1.709 -3.751 -5.115 1.00 0.00 C ATOM 417 CD ARG A 178 1.398 -3.400 -6.543 1.00 0.00 C ATOM 418 NE ARG A 178 2.528 -2.736 -7.206 1.00 0.00 N ATOM 419 CZ ARG A 178 2.781 -2.711 -8.529 1.00 0.00 C ATOM 420 NH1 ARG A 178 2.073 -3.455 -9.376 1.00 0.00 N ATOM 421 NH2 ARG A 178 3.774 -1.953 -8.992 1.00 0.00 N ATOM 0 H ARG A 178 1.225 -5.329 -3.017 1.00 0.00 H new ATOM 0 HA ARG A 178 3.851 -6.038 -3.706 1.00 0.00 H new ATOM 0 HB2 ARG A 178 3.560 -4.623 -5.662 1.00 0.00 H new ATOM 0 HB3 ARG A 178 2.259 -5.773 -5.421 1.00 0.00 H new ATOM 0 HG2 ARG A 178 0.792 -4.043 -4.604 1.00 0.00 H new ATOM 0 HG3 ARG A 178 2.094 -2.871 -4.600 1.00 0.00 H new ATOM 0 HD2 ARG A 178 1.138 -4.306 -7.090 1.00 0.00 H new ATOM 0 HD3 ARG A 178 0.525 -2.748 -6.574 1.00 0.00 H new ATOM 0 HE ARG A 178 3.188 -2.244 -6.604 1.00 0.00 H new ATOM 0 HH11 ARG A 178 1.326 -4.055 -9.026 1.00 0.00 H new ATOM 0 HH12 ARG A 178 2.277 -3.425 -10.375 1.00 0.00 H new ATOM 0 HH21 ARG A 178 4.335 -1.398 -8.346 1.00 0.00 H new ATOM 0 HH22 ARG A 178 3.973 -1.928 -9.992 1.00 0.00 H new ATOM 435 N LEU A 179 3.453 -3.019 -2.455 1.00 0.00 N ATOM 436 CA LEU A 179 4.203 -1.920 -1.857 1.00 0.00 C ATOM 437 C LEU A 179 5.030 -2.395 -0.675 1.00 0.00 C ATOM 438 O LEU A 179 6.135 -1.930 -0.477 1.00 0.00 O ATOM 439 CB LEU A 179 3.309 -0.724 -1.476 1.00 0.00 C ATOM 440 CG LEU A 179 3.012 0.313 -2.583 1.00 0.00 C ATOM 441 CD1 LEU A 179 4.290 1.010 -3.023 1.00 0.00 C ATOM 442 CD2 LEU A 179 2.321 -0.316 -3.781 1.00 0.00 C ATOM 0 H LEU A 179 2.440 -2.954 -2.353 1.00 0.00 H new ATOM 0 HA LEU A 179 4.888 -1.559 -2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 179 2.358 -1.114 -1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 179 3.778 -0.203 -0.641 1.00 0.00 H new ATOM 0 HG LEU A 179 2.332 1.051 -2.157 1.00 0.00 H new ATOM 0 HD11 LEU A 179 4.059 1.736 -3.803 1.00 0.00 H new ATOM 0 HD12 LEU A 179 4.737 1.523 -2.171 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.992 0.272 -3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 179 2.131 0.449 -4.534 1.00 0.00 H new ATOM 0 HD22 LEU A 179 2.960 -1.091 -4.204 1.00 0.00 H new ATOM 0 HD23 LEU A 179 1.375 -0.757 -3.465 1.00 0.00 H new ATOM 454 N ARG A 180 4.502 -3.356 0.081 1.00 0.00 N ATOM 455 CA ARG A 180 5.236 -3.937 1.211 1.00 0.00 C ATOM 456 C ARG A 180 6.532 -4.585 0.708 1.00 0.00 C ATOM 457 O ARG A 180 7.617 -4.325 1.220 1.00 0.00 O ATOM 458 CB ARG A 180 4.406 -5.032 1.925 1.00 0.00 C ATOM 459 CG ARG A 180 3.043 -4.625 2.505 1.00 0.00 C ATOM 460 CD ARG A 180 3.137 -3.594 3.624 1.00 0.00 C ATOM 461 NE ARG A 180 3.475 -2.241 3.150 1.00 0.00 N ATOM 462 CZ ARG A 180 3.880 -1.241 3.953 1.00 0.00 C ATOM 463 NH1 ARG A 180 4.092 -1.468 5.248 1.00 0.00 N ATOM 464 NH2 ARG A 180 4.081 -0.021 3.463 1.00 0.00 N ATOM 0 H ARG A 180 3.572 -3.750 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 180 5.447 -3.129 1.912 1.00 0.00 H new ATOM 0 HB2 ARG A 180 4.241 -5.844 1.217 1.00 0.00 H new ATOM 0 HB3 ARG A 180 5.010 -5.435 2.738 1.00 0.00 H new ATOM 0 HG2 ARG A 180 2.422 -4.223 1.704 1.00 0.00 H new ATOM 0 HG3 ARG A 180 2.539 -5.514 2.883 1.00 0.00 H new ATOM 0 HD2 ARG A 180 2.185 -3.557 4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 180 3.890 -3.917 4.343 1.00 0.00 H new ATOM 0 HE ARG A 180 3.397 -2.051 2.151 1.00 0.00 H new ATOM 0 HH11 ARG A 180 3.947 -2.402 5.633 1.00 0.00 H new ATOM 0 HH12 ARG A 180 4.399 -0.708 5.855 1.00 0.00 H new ATOM 0 HH21 ARG A 180 3.928 0.162 2.471 1.00 0.00 H new ATOM 0 HH22 ARG A 180 4.388 0.732 4.079 1.00 0.00 H new ATOM 478 N GLN A 181 6.398 -5.400 -0.328 1.00 0.00 N ATOM 479 CA GLN A 181 7.510 -6.166 -0.850 1.00 0.00 C ATOM 480 C GLN A 181 8.456 -5.349 -1.723 1.00 0.00 C ATOM 481 O GLN A 181 9.658 -5.537 -1.664 1.00 0.00 O ATOM 482 CB GLN A 181 7.011 -7.381 -1.608 1.00 0.00 C ATOM 483 CG GLN A 181 6.214 -7.068 -2.848 1.00 0.00 C ATOM 484 CD GLN A 181 5.841 -8.294 -3.620 1.00 0.00 C ATOM 485 OE1 GLN A 181 6.570 -8.722 -4.503 1.00 0.00 O ATOM 486 NE2 GLN A 181 4.719 -8.866 -3.305 1.00 0.00 N ATOM 0 H GLN A 181 5.519 -5.546 -0.825 1.00 0.00 H new ATOM 0 HA GLN A 181 8.090 -6.487 0.016 1.00 0.00 H new ATOM 0 HB2 GLN A 181 7.868 -7.994 -1.889 1.00 0.00 H new ATOM 0 HB3 GLN A 181 6.395 -7.982 -0.939 1.00 0.00 H new ATOM 0 HG2 GLN A 181 5.308 -6.531 -2.567 1.00 0.00 H new ATOM 0 HG3 GLN A 181 6.793 -6.403 -3.488 1.00 0.00 H new ATOM 0 HE21 GLN A 181 4.139 -8.477 -2.561 1.00 0.00 H new ATOM 0 HE22 GLN A 181 4.417 -9.705 -3.801 1.00 0.00 H new ATOM 495 N TYR A 182 7.927 -4.470 -2.544 1.00 0.00 N ATOM 496 CA TYR A 182 8.744 -3.696 -3.411 1.00 0.00 C ATOM 497 C TYR A 182 9.533 -2.653 -2.665 1.00 0.00 C ATOM 498 O TYR A 182 10.713 -2.480 -2.931 1.00 0.00 O ATOM 499 CB TYR A 182 7.955 -3.111 -4.566 1.00 0.00 C ATOM 500 CG TYR A 182 7.485 -4.142 -5.585 1.00 0.00 C ATOM 501 CD1 TYR A 182 8.340 -5.142 -6.040 1.00 0.00 C ATOM 502 CD2 TYR A 182 6.196 -4.108 -6.101 1.00 0.00 C ATOM 503 CE1 TYR A 182 7.921 -6.073 -6.964 1.00 0.00 C ATOM 504 CE2 TYR A 182 5.773 -5.039 -7.029 1.00 0.00 C ATOM 505 CZ TYR A 182 6.638 -6.019 -7.456 1.00 0.00 C ATOM 506 OH TYR A 182 6.215 -6.958 -8.376 1.00 0.00 O ATOM 0 H TYR A 182 6.927 -4.283 -2.619 1.00 0.00 H new ATOM 0 HA TYR A 182 9.473 -4.377 -3.850 1.00 0.00 H new ATOM 0 HB2 TYR A 182 7.086 -2.586 -4.169 1.00 0.00 H new ATOM 0 HB3 TYR A 182 8.571 -2.369 -5.074 1.00 0.00 H new ATOM 0 HD1 TYR A 182 9.350 -5.188 -5.661 1.00 0.00 H new ATOM 0 HD2 TYR A 182 5.512 -3.340 -5.771 1.00 0.00 H new ATOM 0 HE1 TYR A 182 8.598 -6.844 -7.301 1.00 0.00 H new ATOM 0 HE2 TYR A 182 4.766 -4.998 -7.418 1.00 0.00 H new ATOM 0 HH TYR A 182 5.283 -6.779 -8.621 1.00 0.00 H new ATOM 516 N ALA A 183 8.917 -2.008 -1.691 1.00 0.00 N ATOM 517 CA ALA A 183 9.633 -1.028 -0.891 1.00 0.00 C ATOM 518 C ALA A 183 10.670 -1.728 -0.023 1.00 0.00 C ATOM 519 O ALA A 183 11.634 -1.119 0.421 1.00 0.00 O ATOM 520 CB ALA A 183 8.683 -0.211 -0.047 1.00 0.00 C ATOM 0 H ALA A 183 7.938 -2.141 -1.436 1.00 0.00 H new ATOM 0 HA ALA A 183 10.145 -0.339 -1.563 1.00 0.00 H new ATOM 0 HB1 ALA A 183 9.248 0.513 0.540 1.00 0.00 H new ATOM 0 HB2 ALA A 183 7.982 0.315 -0.695 1.00 0.00 H new ATOM 0 HB3 ALA A 183 8.133 -0.871 0.624 1.00 0.00 H new ATOM 526 N GLU A 184 10.444 -3.006 0.229 1.00 0.00 N ATOM 527 CA GLU A 184 11.392 -3.837 0.924 1.00 0.00 C ATOM 528 C GLU A 184 12.567 -4.151 -0.004 1.00 0.00 C ATOM 529 O GLU A 184 13.681 -3.680 0.197 1.00 0.00 O ATOM 530 CB GLU A 184 10.737 -5.157 1.316 1.00 0.00 C ATOM 531 CG GLU A 184 11.656 -6.108 2.052 1.00 0.00 C ATOM 532 CD GLU A 184 11.264 -7.538 1.851 1.00 0.00 C ATOM 533 OE1 GLU A 184 10.196 -7.955 2.340 1.00 0.00 O ATOM 534 OE2 GLU A 184 12.018 -8.279 1.185 1.00 0.00 O ATOM 0 H GLU A 184 9.591 -3.492 -0.047 1.00 0.00 H new ATOM 0 HA GLU A 184 11.734 -3.309 1.814 1.00 0.00 H new ATOM 0 HB2 GLU A 184 9.870 -4.948 1.943 1.00 0.00 H new ATOM 0 HB3 GLU A 184 10.368 -5.649 0.416 1.00 0.00 H new ATOM 0 HG2 GLU A 184 12.680 -5.961 1.708 1.00 0.00 H new ATOM 0 HG3 GLU A 184 11.641 -5.875 3.117 1.00 0.00 H new