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+ 157:sc= -0.178 (180deg=-0.753) USER MOD Single : A 173 GLN : amide:sc= -0.0595 K(o=-0.06,f=-0.57) USER MOD Single : A 181 GLN : amide:sc= -0.0045 X(o=-0.0045,f=-0.0045) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 169 -11.418 -5.838 -1.668 1.00 0.00 N ATOM 265 CA LYS A 169 -10.441 -6.200 -0.671 1.00 0.00 C ATOM 266 C LYS A 169 -9.357 -7.057 -1.273 1.00 0.00 C ATOM 267 O LYS A 169 -8.202 -6.979 -0.867 1.00 0.00 O ATOM 268 CB LYS A 169 -11.067 -6.894 0.538 1.00 0.00 C ATOM 269 CG LYS A 169 -10.080 -7.056 1.681 1.00 0.00 C ATOM 270 CD LYS A 169 -10.732 -7.573 2.936 1.00 0.00 C ATOM 271 CE LYS A 169 -9.739 -7.581 4.088 1.00 0.00 C ATOM 272 NZ LYS A 169 -9.165 -6.237 4.333 1.00 0.00 N ATOM 0 HA LYS A 169 -9.998 -5.271 -0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -11.926 -6.318 0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -11.439 -7.874 0.240 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -9.288 -7.741 1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -9.609 -6.095 1.889 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -11.589 -6.949 3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -11.110 -8.581 2.767 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -10.235 -7.934 4.992 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -8.936 -8.284 3.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -8.820 -6.180 5.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -8.375 -6.072 3.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -9.897 -5.514 4.181 1.00 0.00 H new ATOM 286 N GLU A 170 -9.716 -7.848 -2.269 1.00 0.00 N ATOM 287 CA GLU A 170 -8.754 -8.706 -2.925 1.00 0.00 C ATOM 288 C GLU A 170 -7.720 -7.826 -3.627 1.00 0.00 C ATOM 289 O GLU A 170 -6.499 -8.021 -3.468 1.00 0.00 O ATOM 290 CB GLU A 170 -9.442 -9.631 -3.933 1.00 0.00 C ATOM 291 CG GLU A 170 -8.534 -10.718 -4.493 1.00 0.00 C ATOM 292 CD GLU A 170 -8.133 -11.739 -3.447 1.00 0.00 C ATOM 293 OE1 GLU A 170 -7.206 -11.486 -2.657 1.00 0.00 O ATOM 294 OE2 GLU A 170 -8.753 -12.818 -3.391 1.00 0.00 O ATOM 0 H GLU A 170 -10.665 -7.912 -2.638 1.00 0.00 H new ATOM 0 HA GLU A 170 -8.265 -9.337 -2.183 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -10.301 -10.100 -3.453 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -9.826 -9.031 -4.758 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -9.043 -11.224 -5.313 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -7.638 -10.259 -4.909 1.00 0.00 H new ATOM 301 N ALA A 171 -8.213 -6.818 -4.352 1.00 0.00 N ATOM 302 CA ALA A 171 -7.353 -5.875 -5.034 1.00 0.00 C ATOM 303 C ALA A 171 -6.540 -5.059 -4.033 1.00 0.00 C ATOM 304 O ALA A 171 -5.353 -4.831 -4.234 1.00 0.00 O ATOM 305 CB ALA A 171 -8.163 -4.966 -5.946 1.00 0.00 C ATOM 0 H ALA A 171 -9.210 -6.642 -4.476 1.00 0.00 H new ATOM 0 HA ALA A 171 -6.656 -6.439 -5.653 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -7.495 -4.266 -6.448 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -8.684 -5.568 -6.691 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -8.891 -4.412 -5.354 1.00 0.00 H new ATOM 311 N ALA A 172 -7.178 -4.647 -2.945 1.00 0.00 N ATOM 312 CA ALA A 172 -6.514 -3.866 -1.905 1.00 0.00 C ATOM 313 C ALA A 172 -5.375 -4.649 -1.260 1.00 0.00 C ATOM 314 O ALA A 172 -4.257 -4.142 -1.126 1.00 0.00 O ATOM 315 CB ALA A 172 -7.513 -3.429 -0.846 1.00 0.00 C ATOM 0 H ALA A 172 -8.162 -4.842 -2.758 1.00 0.00 H new ATOM 0 HA ALA A 172 -6.089 -2.981 -2.379 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -7.000 -2.848 -0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -8.288 -2.817 -1.307 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -7.969 -4.308 -0.391 1.00 0.00 H new ATOM 321 N GLN A 173 -5.653 -5.895 -0.916 1.00 0.00 N ATOM 322 CA GLN A 173 -4.699 -6.738 -0.226 1.00 0.00 C ATOM 323 C GLN A 173 -3.470 -7.024 -1.088 1.00 0.00 C ATOM 324 O GLN A 173 -2.355 -7.063 -0.574 1.00 0.00 O ATOM 325 CB GLN A 173 -5.363 -8.041 0.253 1.00 0.00 C ATOM 326 CG GLN A 173 -4.475 -8.925 1.128 1.00 0.00 C ATOM 327 CD GLN A 173 -4.018 -8.230 2.408 1.00 0.00 C ATOM 328 OE1 GLN A 173 -4.714 -7.374 2.950 1.00 0.00 O ATOM 329 NE2 GLN A 173 -2.868 -8.600 2.898 1.00 0.00 N ATOM 0 H GLN A 173 -6.546 -6.348 -1.108 1.00 0.00 H new ATOM 0 HA GLN A 173 -4.354 -6.194 0.653 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -6.265 -7.790 0.811 1.00 0.00 H new ATOM 0 HB3 GLN A 173 -5.677 -8.615 -0.619 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -5.019 -9.833 1.388 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -3.600 -9.232 0.555 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -2.317 -9.314 2.422 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -2.520 -8.176 3.758 1.00 0.00 H new ATOM 338 N LEU A 174 -3.653 -7.184 -2.401 1.00 0.00 N ATOM 339 CA LEU A 174 -2.509 -7.460 -3.249 1.00 0.00 C ATOM 340 C LEU A 174 -1.589 -6.244 -3.352 1.00 0.00 C ATOM 341 O LEU A 174 -0.370 -6.394 -3.440 1.00 0.00 O ATOM 342 CB LEU A 174 -2.930 -8.039 -4.617 1.00 0.00 C ATOM 343 CG LEU A 174 -3.819 -7.181 -5.522 1.00 0.00 C ATOM 344 CD1 LEU A 174 -3.013 -6.196 -6.358 1.00 0.00 C ATOM 345 CD2 LEU A 174 -4.691 -8.052 -6.386 1.00 0.00 C ATOM 0 H LEU A 174 -4.552 -7.129 -2.880 1.00 0.00 H new ATOM 0 HA LEU A 174 -1.919 -8.245 -2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -2.022 -8.278 -5.171 1.00 0.00 H new ATOM 0 HB3 LEU A 174 -3.449 -8.980 -4.435 1.00 0.00 H new ATOM 0 HG LEU A 174 -4.463 -6.584 -4.876 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -3.688 -5.611 -6.983 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -2.458 -5.528 -5.699 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -2.315 -6.743 -6.992 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -5.315 -7.425 -7.022 1.00 0.00 H new ATOM 0 HD22 LEU A 174 -4.064 -8.690 -7.009 1.00 0.00 H new ATOM 0 HD23 LEU A 174 -5.326 -8.673 -5.754 1.00 0.00 H new ATOM 357 N ARG A 175 -2.178 -5.033 -3.309 1.00 0.00 N ATOM 358 CA ARG A 175 -1.395 -3.797 -3.301 1.00 0.00 C ATOM 359 C ARG A 175 -0.558 -3.777 -2.042 1.00 0.00 C ATOM 360 O ARG A 175 0.651 -3.639 -2.095 1.00 0.00 O ATOM 361 CB ARG A 175 -2.303 -2.565 -3.279 1.00 0.00 C ATOM 362 CG ARG A 175 -3.347 -2.522 -4.359 1.00 0.00 C ATOM 363 CD ARG A 175 -4.209 -1.284 -4.217 1.00 0.00 C ATOM 364 NE ARG A 175 -5.361 -1.305 -5.123 1.00 0.00 N ATOM 365 CZ ARG A 175 -6.641 -1.255 -4.726 1.00 0.00 C ATOM 366 NH1 ARG A 175 -6.945 -0.979 -3.459 1.00 0.00 N ATOM 367 NH2 ARG A 175 -7.612 -1.417 -5.607 1.00 0.00 N ATOM 0 H ARG A 175 -3.188 -4.892 -3.280 1.00 0.00 H new ATOM 0 HA ARG A 175 -0.780 -3.769 -4.201 1.00 0.00 H new ATOM 0 HB2 ARG A 175 -2.802 -2.518 -2.311 1.00 0.00 H new ATOM 0 HB3 ARG A 175 -1.681 -1.673 -3.361 1.00 0.00 H new ATOM 0 HG2 ARG A 175 -2.867 -2.527 -5.337 1.00 0.00 H new ATOM 0 HG3 ARG A 175 -3.971 -3.414 -4.305 1.00 0.00 H new ATOM 0 HD2 ARG A 175 -4.560 -1.203 -3.188 1.00 0.00 H new ATOM 0 HD3 ARG A 175 -3.606 -0.398 -4.419 1.00 0.00 H new ATOM 0 HE ARG A 175 -5.176 -1.362 -6.125 1.00 0.00 H new ATOM 0 HH11 ARG A 175 -6.202 -0.804 -2.783 1.00 0.00 H new ATOM 0 HH12 ARG A 175 -7.921 -0.943 -3.165 1.00 0.00 H new ATOM 0 HH21 ARG A 175 -7.388 -1.580 -6.589 1.00 0.00 H new ATOM 0 HH22 ARG A 175 -8.586 -1.379 -5.306 1.00 0.00 H new ATOM 381 N GLU A 176 -1.248 -3.993 -0.926 1.00 0.00 N ATOM 382 CA GLU A 176 -0.698 -3.998 0.429 1.00 0.00 C ATOM 383 C GLU A 176 0.533 -4.933 0.480 1.00 0.00 C ATOM 384 O GLU A 176 1.630 -4.535 0.908 1.00 0.00 O ATOM 385 CB GLU A 176 -1.832 -4.498 1.357 1.00 0.00 C ATOM 386 CG GLU A 176 -1.964 -3.823 2.719 1.00 0.00 C ATOM 387 CD GLU A 176 -0.876 -4.156 3.687 1.00 0.00 C ATOM 388 OE1 GLU A 176 -0.954 -5.223 4.346 1.00 0.00 O ATOM 389 OE2 GLU A 176 0.067 -3.360 3.848 1.00 0.00 O ATOM 0 H GLU A 176 -2.251 -4.178 -0.940 1.00 0.00 H new ATOM 0 HA GLU A 176 -0.364 -3.009 0.744 1.00 0.00 H new ATOM 0 HB2 GLU A 176 -2.778 -4.381 0.828 1.00 0.00 H new ATOM 0 HB3 GLU A 176 -1.689 -5.566 1.521 1.00 0.00 H new ATOM 0 HG2 GLU A 176 -1.985 -2.743 2.574 1.00 0.00 H new ATOM 0 HG3 GLU A 176 -2.921 -4.104 3.158 1.00 0.00 H new ATOM 396 N GLU A 177 0.342 -6.141 -0.026 1.00 0.00 N ATOM 397 CA GLU A 177 1.381 -7.162 -0.104 1.00 0.00 C ATOM 398 C GLU A 177 2.563 -6.765 -0.992 1.00 0.00 C ATOM 399 O GLU A 177 3.719 -6.754 -0.538 1.00 0.00 O ATOM 400 CB GLU A 177 0.786 -8.467 -0.617 1.00 0.00 C ATOM 401 CG GLU A 177 -0.078 -9.181 0.387 1.00 0.00 C ATOM 402 CD GLU A 177 0.735 -9.726 1.524 1.00 0.00 C ATOM 403 OE1 GLU A 177 1.311 -10.825 1.379 1.00 0.00 O ATOM 404 OE2 GLU A 177 0.825 -9.078 2.585 1.00 0.00 O ATOM 0 H GLU A 177 -0.555 -6.447 -0.402 1.00 0.00 H new ATOM 0 HA GLU A 177 1.768 -7.282 0.908 1.00 0.00 H new ATOM 0 HB2 GLU A 177 0.194 -8.259 -1.508 1.00 0.00 H new ATOM 0 HB3 GLU A 177 1.597 -9.130 -0.920 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -0.831 -8.495 0.773 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -0.611 -9.996 -0.104 1.00 0.00 H new ATOM 411 N ARG A 178 2.301 -6.442 -2.247 1.00 0.00 N ATOM 412 CA ARG A 178 3.394 -6.204 -3.160 1.00 0.00 C ATOM 413 C ARG A 178 4.077 -4.860 -2.971 1.00 0.00 C ATOM 414 O ARG A 178 5.262 -4.749 -3.196 1.00 0.00 O ATOM 415 CB ARG A 178 3.032 -6.495 -4.617 1.00 0.00 C ATOM 416 CG ARG A 178 2.012 -5.587 -5.269 1.00 0.00 C ATOM 417 CD ARG A 178 1.759 -6.060 -6.688 1.00 0.00 C ATOM 418 NE ARG A 178 0.726 -5.292 -7.385 1.00 0.00 N ATOM 419 CZ ARG A 178 0.168 -5.674 -8.550 1.00 0.00 C ATOM 420 NH1 ARG A 178 0.631 -6.750 -9.193 1.00 0.00 N ATOM 421 NH2 ARG A 178 -0.820 -4.968 -9.084 1.00 0.00 N ATOM 0 H ARG A 178 1.367 -6.342 -2.645 1.00 0.00 H new ATOM 0 HA ARG A 178 4.150 -6.940 -2.887 1.00 0.00 H new ATOM 0 HB2 ARG A 178 3.947 -6.454 -5.207 1.00 0.00 H new ATOM 0 HB3 ARG A 178 2.660 -7.518 -4.675 1.00 0.00 H new ATOM 0 HG2 ARG A 178 1.083 -5.595 -4.699 1.00 0.00 H new ATOM 0 HG3 ARG A 178 2.374 -4.559 -5.275 1.00 0.00 H new ATOM 0 HD2 ARG A 178 2.689 -6.000 -7.254 1.00 0.00 H new ATOM 0 HD3 ARG A 178 1.467 -7.110 -6.666 1.00 0.00 H new ATOM 0 HE ARG A 178 0.411 -4.418 -6.965 1.00 0.00 H new ATOM 0 HH11 ARG A 178 1.408 -7.283 -8.802 1.00 0.00 H new ATOM 0 HH12 ARG A 178 0.208 -7.038 -10.075 1.00 0.00 H new ATOM 0 HH21 ARG A 178 -1.161 -4.131 -8.612 1.00 0.00 H new ATOM 0 HH22 ARG A 178 -1.238 -5.263 -9.966 1.00 0.00 H new ATOM 435 N LEU A 179 3.351 -3.860 -2.501 1.00 0.00 N ATOM 436 CA LEU A 179 3.947 -2.544 -2.257 1.00 0.00 C ATOM 437 C LEU A 179 4.946 -2.647 -1.102 1.00 0.00 C ATOM 438 O LEU A 179 6.005 -2.012 -1.120 1.00 0.00 O ATOM 439 CB LEU A 179 2.824 -1.483 -1.983 1.00 0.00 C ATOM 440 CG LEU A 179 3.209 0.023 -1.826 1.00 0.00 C ATOM 441 CD1 LEU A 179 3.873 0.333 -0.485 1.00 0.00 C ATOM 442 CD2 LEU A 179 4.101 0.475 -2.978 1.00 0.00 C ATOM 0 H LEU A 179 2.357 -3.926 -2.280 1.00 0.00 H new ATOM 0 HA LEU A 179 4.491 -2.209 -3.140 1.00 0.00 H new ATOM 0 HB2 LEU A 179 2.103 -1.552 -2.798 1.00 0.00 H new ATOM 0 HB3 LEU A 179 2.306 -1.784 -1.073 1.00 0.00 H new ATOM 0 HG LEU A 179 2.275 0.585 -1.852 1.00 0.00 H new ATOM 0 HD11 LEU A 179 4.117 1.394 -0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 179 3.190 0.080 0.326 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.786 -0.254 -0.387 1.00 0.00 H new ATOM 0 HD21 LEU A 179 4.357 1.527 -2.849 1.00 0.00 H new ATOM 0 HD22 LEU A 179 5.013 -0.122 -2.988 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.571 0.344 -3.921 1.00 0.00 H new ATOM 454 N ARG A 180 4.628 -3.506 -0.140 1.00 0.00 N ATOM 455 CA ARG A 180 5.455 -3.711 1.048 1.00 0.00 C ATOM 456 C ARG A 180 6.843 -4.207 0.635 1.00 0.00 C ATOM 457 O ARG A 180 7.869 -3.591 0.961 1.00 0.00 O ATOM 458 CB ARG A 180 4.819 -4.773 1.930 1.00 0.00 C ATOM 459 CG ARG A 180 5.242 -4.715 3.383 1.00 0.00 C ATOM 460 CD ARG A 180 4.820 -5.967 4.148 1.00 0.00 C ATOM 461 NE ARG A 180 3.504 -6.505 3.726 1.00 0.00 N ATOM 462 CZ ARG A 180 2.293 -6.008 4.033 1.00 0.00 C ATOM 463 NH1 ARG A 180 2.174 -4.870 4.709 1.00 0.00 N ATOM 464 NH2 ARG A 180 1.193 -6.662 3.672 1.00 0.00 N ATOM 0 H ARG A 180 3.787 -4.083 -0.160 1.00 0.00 H new ATOM 0 HA ARG A 180 5.538 -2.766 1.585 1.00 0.00 H new ATOM 0 HB2 ARG A 180 3.735 -4.672 1.875 1.00 0.00 H new ATOM 0 HB3 ARG A 180 5.068 -5.756 1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 180 6.324 -4.601 3.442 1.00 0.00 H new ATOM 0 HG3 ARG A 180 4.803 -3.836 3.854 1.00 0.00 H new ATOM 0 HD2 ARG A 180 5.579 -6.738 4.013 1.00 0.00 H new ATOM 0 HD3 ARG A 180 4.785 -5.737 5.213 1.00 0.00 H new ATOM 0 HE ARG A 180 3.519 -7.340 3.141 1.00 0.00 H new ATOM 0 HH11 ARG A 180 3.008 -4.361 5.002 1.00 0.00 H new ATOM 0 HH12 ARG A 180 1.249 -4.505 4.935 1.00 0.00 H new ATOM 0 HH21 ARG A 180 1.267 -7.542 3.162 1.00 0.00 H new ATOM 0 HH22 ARG A 180 0.275 -6.284 3.906 1.00 0.00 H new ATOM 478 N GLN A 181 6.848 -5.306 -0.113 1.00 0.00 N ATOM 479 CA GLN A 181 8.067 -5.946 -0.580 1.00 0.00 C ATOM 480 C GLN A 181 8.779 -5.095 -1.622 1.00 0.00 C ATOM 481 O GLN A 181 10.009 -5.088 -1.700 1.00 0.00 O ATOM 482 CB GLN A 181 7.746 -7.338 -1.114 1.00 0.00 C ATOM 483 CG GLN A 181 6.731 -7.352 -2.232 1.00 0.00 C ATOM 484 CD GLN A 181 6.353 -8.741 -2.668 1.00 0.00 C ATOM 485 OE1 GLN A 181 6.959 -9.311 -3.570 1.00 0.00 O ATOM 486 NE2 GLN A 181 5.355 -9.297 -2.041 1.00 0.00 N ATOM 0 H GLN A 181 5.996 -5.780 -0.413 1.00 0.00 H new ATOM 0 HA GLN A 181 8.752 -6.048 0.261 1.00 0.00 H new ATOM 0 HB2 GLN A 181 8.667 -7.800 -1.469 1.00 0.00 H new ATOM 0 HB3 GLN A 181 7.376 -7.953 -0.294 1.00 0.00 H new ATOM 0 HG2 GLN A 181 5.835 -6.823 -1.908 1.00 0.00 H new ATOM 0 HG3 GLN A 181 7.132 -6.806 -3.086 1.00 0.00 H new ATOM 0 HE21 GLN A 181 4.876 -8.792 -1.296 1.00 0.00 H new ATOM 0 HE22 GLN A 181 5.053 -10.238 -2.295 1.00 0.00 H new ATOM 495 N TYR A 182 8.004 -4.371 -2.401 1.00 0.00 N ATOM 496 CA TYR A 182 8.540 -3.448 -3.390 1.00 0.00 C ATOM 497 C TYR A 182 9.356 -2.365 -2.694 1.00 0.00 C ATOM 498 O TYR A 182 10.447 -2.037 -3.126 1.00 0.00 O ATOM 499 CB TYR A 182 7.404 -2.821 -4.219 1.00 0.00 C ATOM 500 CG TYR A 182 7.856 -1.826 -5.267 1.00 0.00 C ATOM 501 CD1 TYR A 182 8.358 -2.250 -6.490 1.00 0.00 C ATOM 502 CD2 TYR A 182 7.789 -0.462 -5.024 1.00 0.00 C ATOM 503 CE1 TYR A 182 8.778 -1.340 -7.443 1.00 0.00 C ATOM 504 CE2 TYR A 182 8.208 0.448 -5.964 1.00 0.00 C ATOM 505 CZ TYR A 182 8.704 0.010 -7.172 1.00 0.00 C ATOM 506 OH TYR A 182 9.141 0.931 -8.109 1.00 0.00 O ATOM 0 H TYR A 182 6.985 -4.402 -2.370 1.00 0.00 H new ATOM 0 HA TYR A 182 9.190 -3.998 -4.071 1.00 0.00 H new ATOM 0 HB2 TYR A 182 6.850 -3.620 -4.712 1.00 0.00 H new ATOM 0 HB3 TYR A 182 6.711 -2.323 -3.541 1.00 0.00 H new ATOM 0 HD1 TYR A 182 8.422 -3.307 -6.701 1.00 0.00 H new ATOM 0 HD2 TYR A 182 7.401 -0.109 -4.080 1.00 0.00 H new ATOM 0 HE1 TYR A 182 9.161 -1.684 -8.392 1.00 0.00 H new ATOM 0 HE2 TYR A 182 8.149 1.506 -5.756 1.00 0.00 H new ATOM 0 HH TYR A 182 9.017 1.838 -7.759 1.00 0.00 H new ATOM 516 N ALA A 183 8.838 -1.862 -1.582 1.00 0.00 N ATOM 517 CA ALA A 183 9.504 -0.818 -0.808 1.00 0.00 C ATOM 518 C ALA A 183 10.737 -1.363 -0.077 1.00 0.00 C ATOM 519 O ALA A 183 11.603 -0.597 0.380 1.00 0.00 O ATOM 520 CB ALA A 183 8.530 -0.199 0.176 1.00 0.00 C ATOM 0 H ALA A 183 7.946 -2.164 -1.190 1.00 0.00 H new ATOM 0 HA ALA A 183 9.846 -0.048 -1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 183 9.036 0.578 0.749 1.00 0.00 H new ATOM 0 HB2 ALA A 183 7.692 0.238 -0.367 1.00 0.00 H new ATOM 0 HB3 ALA A 183 8.161 -0.968 0.855 1.00 0.00 H new ATOM 526 N GLU A 184 10.797 -2.672 0.058 1.00 0.00 N ATOM 527 CA GLU A 184 11.941 -3.333 0.653 1.00 0.00 C ATOM 528 C GLU A 184 13.052 -3.446 -0.373 1.00 0.00 C ATOM 529 O GLU A 184 14.168 -2.926 -0.185 1.00 0.00 O ATOM 530 CB GLU A 184 11.594 -4.754 1.089 1.00 0.00 C ATOM 531 CG GLU A 184 10.594 -4.898 2.204 1.00 0.00 C ATOM 532 CD GLU A 184 10.396 -6.350 2.547 1.00 0.00 C ATOM 533 OE1 GLU A 184 11.353 -6.993 3.043 1.00 0.00 O ATOM 534 OE2 GLU A 184 9.292 -6.895 2.329 1.00 0.00 O ATOM 0 H GLU A 184 10.056 -3.306 -0.241 1.00 0.00 H new ATOM 0 HA GLU A 184 12.247 -2.742 1.516 1.00 0.00 H new ATOM 0 HB2 GLU A 184 11.214 -5.292 0.221 1.00 0.00 H new ATOM 0 HB3 GLU A 184 12.516 -5.250 1.393 1.00 0.00 H new ATOM 0 HG2 GLU A 184 10.939 -4.354 3.083 1.00 0.00 H new ATOM 0 HG3 GLU A 184 9.643 -4.455 1.908 1.00 0.00 H new