USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 173 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 181 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 182 TYR OH : rot 151:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 169 -11.328 -6.741 -0.850 1.00 0.00 N ATOM 265 CA LYS A 169 -10.261 -6.788 0.133 1.00 0.00 C ATOM 266 C LYS A 169 -9.056 -7.593 -0.322 1.00 0.00 C ATOM 267 O LYS A 169 -7.936 -7.340 0.125 1.00 0.00 O ATOM 268 CB LYS A 169 -10.797 -7.280 1.471 1.00 0.00 C ATOM 269 CG LYS A 169 -10.994 -6.177 2.514 1.00 0.00 C ATOM 270 CD LYS A 169 -11.830 -5.016 1.978 1.00 0.00 C ATOM 271 CE LYS A 169 -11.996 -3.920 3.017 1.00 0.00 C ATOM 272 NZ LYS A 169 -12.692 -2.743 2.465 1.00 0.00 N ATOM 0 HA LYS A 169 -9.896 -5.768 0.255 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -11.750 -7.782 1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -10.110 -8.025 1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -11.480 -6.596 3.395 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -10.021 -5.804 2.834 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -11.354 -4.605 1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -12.811 -5.383 1.675 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -12.556 -4.308 3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -11.016 -3.621 3.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -12.786 -2.017 3.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -12.145 -2.358 1.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -13.637 -3.023 2.132 1.00 0.00 H new ATOM 286 N GLU A 170 -9.267 -8.513 -1.227 1.00 0.00 N ATOM 287 CA GLU A 170 -8.185 -9.312 -1.749 1.00 0.00 C ATOM 288 C GLU A 170 -7.430 -8.454 -2.754 1.00 0.00 C ATOM 289 O GLU A 170 -6.186 -8.369 -2.728 1.00 0.00 O ATOM 290 CB GLU A 170 -8.736 -10.564 -2.435 1.00 0.00 C ATOM 291 CG GLU A 170 -7.686 -11.600 -2.825 1.00 0.00 C ATOM 292 CD GLU A 170 -7.018 -12.217 -1.626 1.00 0.00 C ATOM 293 OE1 GLU A 170 -7.703 -12.932 -0.857 1.00 0.00 O ATOM 294 OE2 GLU A 170 -5.804 -12.005 -1.415 1.00 0.00 O ATOM 0 H GLU A 170 -10.183 -8.729 -1.621 1.00 0.00 H new ATOM 0 HA GLU A 170 -7.524 -9.634 -0.945 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -9.460 -11.035 -1.771 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -9.276 -10.261 -3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -8.156 -12.384 -3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -6.932 -11.130 -3.456 1.00 0.00 H new ATOM 301 N ALA A 171 -8.194 -7.764 -3.601 1.00 0.00 N ATOM 302 CA ALA A 171 -7.627 -6.886 -4.608 1.00 0.00 C ATOM 303 C ALA A 171 -6.896 -5.720 -3.957 1.00 0.00 C ATOM 304 O ALA A 171 -5.780 -5.385 -4.343 1.00 0.00 O ATOM 305 CB ALA A 171 -8.695 -6.383 -5.562 1.00 0.00 C ATOM 0 H ALA A 171 -9.213 -7.801 -3.604 1.00 0.00 H new ATOM 0 HA ALA A 171 -6.906 -7.464 -5.187 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -8.240 -5.728 -6.305 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -9.163 -7.230 -6.063 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -9.450 -5.829 -5.004 1.00 0.00 H new ATOM 311 N ALA A 172 -7.512 -5.134 -2.945 1.00 0.00 N ATOM 312 CA ALA A 172 -6.920 -4.024 -2.211 1.00 0.00 C ATOM 313 C ALA A 172 -5.641 -4.463 -1.520 1.00 0.00 C ATOM 314 O ALA A 172 -4.651 -3.720 -1.476 1.00 0.00 O ATOM 315 CB ALA A 172 -7.909 -3.456 -1.200 1.00 0.00 C ATOM 0 H ALA A 172 -8.434 -5.412 -2.608 1.00 0.00 H new ATOM 0 HA ALA A 172 -6.673 -3.237 -2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -7.446 -2.628 -0.663 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -8.797 -3.099 -1.721 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -8.192 -4.234 -0.492 1.00 0.00 H new ATOM 321 N GLN A 173 -5.638 -5.692 -1.026 1.00 0.00 N ATOM 322 CA GLN A 173 -4.481 -6.218 -0.352 1.00 0.00 C ATOM 323 C GLN A 173 -3.321 -6.413 -1.311 1.00 0.00 C ATOM 324 O GLN A 173 -2.218 -6.048 -0.988 1.00 0.00 O ATOM 325 CB GLN A 173 -4.770 -7.520 0.386 1.00 0.00 C ATOM 326 CG GLN A 173 -3.541 -8.093 1.074 1.00 0.00 C ATOM 327 CD GLN A 173 -3.804 -9.400 1.749 1.00 0.00 C ATOM 328 OE1 GLN A 173 -4.168 -9.437 2.912 1.00 0.00 O ATOM 329 NE2 GLN A 173 -3.623 -10.470 1.030 1.00 0.00 N ATOM 0 H GLN A 173 -6.427 -6.336 -1.084 1.00 0.00 H new ATOM 0 HA GLN A 173 -4.204 -5.472 0.393 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -5.549 -7.346 1.129 1.00 0.00 H new ATOM 0 HB3 GLN A 173 -5.161 -8.253 -0.320 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -2.748 -8.224 0.338 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -3.177 -7.377 1.811 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -3.317 -10.387 0.060 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -3.787 -11.391 1.436 1.00 0.00 H new ATOM 338 N LEU A 174 -3.576 -6.945 -2.507 1.00 0.00 N ATOM 339 CA LEU A 174 -2.488 -7.197 -3.458 1.00 0.00 C ATOM 340 C LEU A 174 -1.858 -5.895 -3.963 1.00 0.00 C ATOM 341 O LEU A 174 -0.736 -5.889 -4.477 1.00 0.00 O ATOM 342 CB LEU A 174 -2.925 -8.157 -4.587 1.00 0.00 C ATOM 343 CG LEU A 174 -4.144 -7.763 -5.425 1.00 0.00 C ATOM 344 CD1 LEU A 174 -3.783 -6.812 -6.557 1.00 0.00 C ATOM 345 CD2 LEU A 174 -4.869 -8.990 -5.933 1.00 0.00 C ATOM 0 H LEU A 174 -4.505 -7.206 -2.837 1.00 0.00 H new ATOM 0 HA LEU A 174 -1.692 -7.716 -2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -2.080 -8.285 -5.264 1.00 0.00 H new ATOM 0 HB3 LEU A 174 -3.126 -9.131 -4.140 1.00 0.00 H new ATOM 0 HG LEU A 174 -4.825 -7.218 -4.771 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -4.681 -6.562 -7.122 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -3.349 -5.902 -6.143 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -3.060 -7.290 -7.217 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -5.731 -8.684 -6.525 1.00 0.00 H new ATOM 0 HD22 LEU A 174 -4.194 -9.581 -6.552 1.00 0.00 H new ATOM 0 HD23 LEU A 174 -5.205 -9.590 -5.087 1.00 0.00 H new ATOM 357 N ARG A 175 -2.581 -4.801 -3.793 1.00 0.00 N ATOM 358 CA ARG A 175 -2.069 -3.487 -4.104 1.00 0.00 C ATOM 359 C ARG A 175 -1.048 -3.106 -3.041 1.00 0.00 C ATOM 360 O ARG A 175 0.071 -2.723 -3.343 1.00 0.00 O ATOM 361 CB ARG A 175 -3.195 -2.445 -4.117 1.00 0.00 C ATOM 362 CG ARG A 175 -4.336 -2.766 -5.057 1.00 0.00 C ATOM 363 CD ARG A 175 -3.891 -2.811 -6.497 1.00 0.00 C ATOM 364 NE ARG A 175 -4.966 -3.268 -7.373 1.00 0.00 N ATOM 365 CZ ARG A 175 -5.664 -2.500 -8.210 1.00 0.00 C ATOM 366 NH1 ARG A 175 -5.477 -1.178 -8.249 1.00 0.00 N ATOM 367 NH2 ARG A 175 -6.567 -3.054 -8.985 1.00 0.00 N ATOM 0 H ARG A 175 -3.537 -4.804 -3.436 1.00 0.00 H new ATOM 0 HA ARG A 175 -1.612 -3.508 -5.093 1.00 0.00 H new ATOM 0 HB2 ARG A 175 -3.591 -2.344 -3.107 1.00 0.00 H new ATOM 0 HB3 ARG A 175 -2.775 -1.478 -4.393 1.00 0.00 H new ATOM 0 HG2 ARG A 175 -4.771 -3.727 -4.783 1.00 0.00 H new ATOM 0 HG3 ARG A 175 -5.120 -2.017 -4.944 1.00 0.00 H new ATOM 0 HD2 ARG A 175 -3.562 -1.820 -6.809 1.00 0.00 H new ATOM 0 HD3 ARG A 175 -3.033 -3.476 -6.594 1.00 0.00 H new ATOM 0 HE ARG A 175 -5.203 -4.260 -7.342 1.00 0.00 H new ATOM 0 HH11 ARG A 175 -4.792 -0.741 -7.632 1.00 0.00 H new ATOM 0 HH12 ARG A 175 -6.019 -0.605 -8.895 1.00 0.00 H new ATOM 0 HH21 ARG A 175 -6.728 -4.060 -8.942 1.00 0.00 H new ATOM 0 HH22 ARG A 175 -7.108 -2.478 -9.630 1.00 0.00 H new ATOM 381 N GLU A 176 -1.432 -3.274 -1.789 1.00 0.00 N ATOM 382 CA GLU A 176 -0.564 -2.945 -0.674 1.00 0.00 C ATOM 383 C GLU A 176 0.591 -3.954 -0.598 1.00 0.00 C ATOM 384 O GLU A 176 1.725 -3.594 -0.319 1.00 0.00 O ATOM 385 CB GLU A 176 -1.358 -2.946 0.641 1.00 0.00 C ATOM 386 CG GLU A 176 -0.578 -2.410 1.839 1.00 0.00 C ATOM 387 CD GLU A 176 -1.352 -2.499 3.132 1.00 0.00 C ATOM 388 OE1 GLU A 176 -2.403 -1.858 3.259 1.00 0.00 O ATOM 389 OE2 GLU A 176 -0.926 -3.227 4.045 1.00 0.00 O ATOM 0 H GLU A 176 -2.345 -3.639 -1.518 1.00 0.00 H new ATOM 0 HA GLU A 176 -0.154 -1.947 -0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 176 -2.259 -2.347 0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 176 -1.681 -3.964 0.857 1.00 0.00 H new ATOM 0 HG2 GLU A 176 0.353 -2.969 1.939 1.00 0.00 H new ATOM 0 HG3 GLU A 176 -0.307 -1.370 1.654 1.00 0.00 H new ATOM 396 N GLU A 177 0.285 -5.204 -0.898 1.00 0.00 N ATOM 397 CA GLU A 177 1.237 -6.303 -0.827 1.00 0.00 C ATOM 398 C GLU A 177 2.447 -6.052 -1.732 1.00 0.00 C ATOM 399 O GLU A 177 3.591 -6.325 -1.340 1.00 0.00 O ATOM 400 CB GLU A 177 0.559 -7.627 -1.193 1.00 0.00 C ATOM 401 CG GLU A 177 1.367 -8.875 -0.845 1.00 0.00 C ATOM 402 CD GLU A 177 1.531 -9.073 0.656 1.00 0.00 C ATOM 403 OE1 GLU A 177 2.368 -8.384 1.278 1.00 0.00 O ATOM 404 OE2 GLU A 177 0.844 -9.926 1.234 1.00 0.00 O ATOM 0 H GLU A 177 -0.645 -5.490 -1.203 1.00 0.00 H new ATOM 0 HA GLU A 177 1.596 -6.367 0.200 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -0.403 -7.680 -0.683 1.00 0.00 H new ATOM 0 HB3 GLU A 177 0.353 -7.631 -2.263 1.00 0.00 H new ATOM 0 HG2 GLU A 177 0.876 -9.750 -1.271 1.00 0.00 H new ATOM 0 HG3 GLU A 177 2.352 -8.805 -1.307 1.00 0.00 H new ATOM 411 N ARG A 178 2.224 -5.505 -2.932 1.00 0.00 N ATOM 412 CA ARG A 178 3.331 -5.218 -3.786 1.00 0.00 C ATOM 413 C ARG A 178 4.123 -4.030 -3.255 1.00 0.00 C ATOM 414 O ARG A 178 5.335 -4.021 -3.314 1.00 0.00 O ATOM 415 CB ARG A 178 2.912 -5.000 -5.234 1.00 0.00 C ATOM 416 CG ARG A 178 1.871 -3.927 -5.429 1.00 0.00 C ATOM 417 CD ARG A 178 2.008 -3.278 -6.773 1.00 0.00 C ATOM 418 NE ARG A 178 1.911 -4.219 -7.902 1.00 0.00 N ATOM 419 CZ ARG A 178 2.490 -4.040 -9.107 1.00 0.00 C ATOM 420 NH1 ARG A 178 3.205 -2.944 -9.353 1.00 0.00 N ATOM 421 NH2 ARG A 178 2.336 -4.952 -10.056 1.00 0.00 N ATOM 0 H ARG A 178 1.306 -5.266 -3.307 1.00 0.00 H new ATOM 0 HA ARG A 178 3.977 -6.096 -3.781 1.00 0.00 H new ATOM 0 HB2 ARG A 178 3.795 -4.743 -5.820 1.00 0.00 H new ATOM 0 HB3 ARG A 178 2.527 -5.939 -5.633 1.00 0.00 H new ATOM 0 HG2 ARG A 178 0.876 -4.360 -5.331 1.00 0.00 H new ATOM 0 HG3 ARG A 178 1.970 -3.174 -4.647 1.00 0.00 H new ATOM 0 HD2 ARG A 178 1.234 -2.517 -6.879 1.00 0.00 H new ATOM 0 HD3 ARG A 178 2.968 -2.765 -6.822 1.00 0.00 H new ATOM 0 HE ARG A 178 1.365 -5.069 -7.762 1.00 0.00 H new ATOM 0 HH11 ARG A 178 3.317 -2.235 -8.628 1.00 0.00 H new ATOM 0 HH12 ARG A 178 3.641 -2.814 -10.266 1.00 0.00 H new ATOM 0 HH21 ARG A 178 1.780 -5.788 -9.875 1.00 0.00 H new ATOM 0 HH22 ARG A 178 2.773 -4.818 -10.968 1.00 0.00 H new ATOM 435 N LEU A 179 3.432 -3.063 -2.677 1.00 0.00 N ATOM 436 CA LEU A 179 4.093 -1.879 -2.132 1.00 0.00 C ATOM 437 C LEU A 179 5.045 -2.289 -1.005 1.00 0.00 C ATOM 438 O LEU A 179 6.141 -1.730 -0.866 1.00 0.00 O ATOM 439 CB LEU A 179 3.055 -0.872 -1.623 1.00 0.00 C ATOM 440 CG LEU A 179 1.994 -0.428 -2.643 1.00 0.00 C ATOM 441 CD1 LEU A 179 1.018 0.539 -2.009 1.00 0.00 C ATOM 442 CD2 LEU A 179 2.634 0.186 -3.887 1.00 0.00 C ATOM 0 H LEU A 179 2.418 -3.069 -2.571 1.00 0.00 H new ATOM 0 HA LEU A 179 4.670 -1.400 -2.923 1.00 0.00 H new ATOM 0 HB2 LEU A 179 2.545 -1.308 -0.764 1.00 0.00 H new ATOM 0 HB3 LEU A 179 3.581 0.013 -1.266 1.00 0.00 H new ATOM 0 HG LEU A 179 1.446 -1.316 -2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 179 0.275 0.842 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 179 0.520 0.055 -1.169 1.00 0.00 H new ATOM 0 HD13 LEU A 179 1.556 1.418 -1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 179 1.854 0.488 -4.586 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.223 1.058 -3.601 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.283 -0.549 -4.363 1.00 0.00 H new ATOM 454 N ARG A 180 4.624 -3.297 -0.247 1.00 0.00 N ATOM 455 CA ARG A 180 5.417 -3.878 0.833 1.00 0.00 C ATOM 456 C ARG A 180 6.666 -4.561 0.267 1.00 0.00 C ATOM 457 O ARG A 180 7.777 -4.330 0.741 1.00 0.00 O ATOM 458 CB ARG A 180 4.609 -4.940 1.595 1.00 0.00 C ATOM 459 CG ARG A 180 3.309 -4.471 2.217 1.00 0.00 C ATOM 460 CD ARG A 180 2.590 -5.645 2.855 1.00 0.00 C ATOM 461 NE ARG A 180 1.233 -5.321 3.309 1.00 0.00 N ATOM 462 CZ ARG A 180 0.252 -6.230 3.485 1.00 0.00 C ATOM 463 NH1 ARG A 180 0.440 -7.491 3.144 1.00 0.00 N ATOM 464 NH2 ARG A 180 -0.927 -5.850 3.951 1.00 0.00 N ATOM 0 H ARG A 180 3.712 -3.739 -0.366 1.00 0.00 H new ATOM 0 HA ARG A 180 5.695 -3.067 1.506 1.00 0.00 H new ATOM 0 HB2 ARG A 180 4.386 -5.758 0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 180 5.239 -5.349 2.385 1.00 0.00 H new ATOM 0 HG2 ARG A 180 3.509 -3.705 2.966 1.00 0.00 H new ATOM 0 HG3 ARG A 180 2.675 -4.015 1.456 1.00 0.00 H new ATOM 0 HD2 ARG A 180 2.539 -6.464 2.137 1.00 0.00 H new ATOM 0 HD3 ARG A 180 3.174 -6.001 3.704 1.00 0.00 H new ATOM 0 HE ARG A 180 1.017 -4.343 3.505 1.00 0.00 H new ATOM 0 HH11 ARG A 180 1.332 -7.784 2.744 1.00 0.00 H new ATOM 0 HH12 ARG A 180 -0.306 -8.173 3.280 1.00 0.00 H new ATOM 0 HH21 ARG A 180 -1.094 -4.870 4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 180 -1.669 -6.538 4.084 1.00 0.00 H new ATOM 478 N GLN A 181 6.471 -5.385 -0.772 1.00 0.00 N ATOM 479 CA GLN A 181 7.565 -6.170 -1.353 1.00 0.00 C ATOM 480 C GLN A 181 8.597 -5.255 -2.014 1.00 0.00 C ATOM 481 O GLN A 181 9.803 -5.527 -1.985 1.00 0.00 O ATOM 482 CB GLN A 181 7.029 -7.266 -2.321 1.00 0.00 C ATOM 483 CG GLN A 181 6.472 -6.766 -3.647 1.00 0.00 C ATOM 484 CD GLN A 181 7.362 -7.080 -4.820 1.00 0.00 C ATOM 485 OE1 GLN A 181 8.284 -6.332 -5.134 1.00 0.00 O ATOM 486 NE2 GLN A 181 7.064 -8.146 -5.505 1.00 0.00 N ATOM 0 H GLN A 181 5.568 -5.524 -1.225 1.00 0.00 H new ATOM 0 HA GLN A 181 8.075 -6.697 -0.546 1.00 0.00 H new ATOM 0 HB2 GLN A 181 7.838 -7.966 -2.530 1.00 0.00 H new ATOM 0 HB3 GLN A 181 6.247 -7.826 -1.808 1.00 0.00 H new ATOM 0 HG2 GLN A 181 5.492 -7.212 -3.813 1.00 0.00 H new ATOM 0 HG3 GLN A 181 6.326 -5.687 -3.589 1.00 0.00 H new ATOM 0 HE21 GLN A 181 6.290 -8.742 -5.211 1.00 0.00 H new ATOM 0 HE22 GLN A 181 7.604 -8.386 -6.336 1.00 0.00 H new ATOM 495 N TYR A 182 8.129 -4.172 -2.597 1.00 0.00 N ATOM 496 CA TYR A 182 8.994 -3.193 -3.166 1.00 0.00 C ATOM 497 C TYR A 182 9.785 -2.493 -2.089 1.00 0.00 C ATOM 498 O TYR A 182 10.991 -2.344 -2.210 1.00 0.00 O ATOM 499 CB TYR A 182 8.218 -2.179 -3.973 1.00 0.00 C ATOM 500 CG TYR A 182 7.739 -2.661 -5.318 1.00 0.00 C ATOM 501 CD1 TYR A 182 8.628 -3.184 -6.247 1.00 0.00 C ATOM 502 CD2 TYR A 182 6.405 -2.589 -5.662 1.00 0.00 C ATOM 503 CE1 TYR A 182 8.190 -3.621 -7.474 1.00 0.00 C ATOM 504 CE2 TYR A 182 5.962 -3.021 -6.885 1.00 0.00 C ATOM 505 CZ TYR A 182 6.852 -3.537 -7.784 1.00 0.00 C ATOM 506 OH TYR A 182 6.401 -3.957 -9.011 1.00 0.00 O ATOM 0 H TYR A 182 7.136 -3.957 -2.684 1.00 0.00 H new ATOM 0 HA TYR A 182 9.682 -3.710 -3.834 1.00 0.00 H new ATOM 0 HB2 TYR A 182 7.354 -1.859 -3.391 1.00 0.00 H new ATOM 0 HB3 TYR A 182 8.845 -1.300 -4.122 1.00 0.00 H new ATOM 0 HD1 TYR A 182 9.678 -3.248 -6.002 1.00 0.00 H new ATOM 0 HD2 TYR A 182 5.696 -2.185 -4.954 1.00 0.00 H new ATOM 0 HE1 TYR A 182 8.890 -4.027 -8.189 1.00 0.00 H new ATOM 0 HE2 TYR A 182 4.914 -2.954 -7.137 1.00 0.00 H new ATOM 0 HH TYR A 182 5.477 -4.272 -8.930 1.00 0.00 H new ATOM 516 N ALA A 183 9.107 -2.122 -1.014 1.00 0.00 N ATOM 517 CA ALA A 183 9.721 -1.415 0.104 1.00 0.00 C ATOM 518 C ALA A 183 10.869 -2.220 0.726 1.00 0.00 C ATOM 519 O ALA A 183 11.819 -1.650 1.272 1.00 0.00 O ATOM 520 CB ALA A 183 8.671 -1.083 1.153 1.00 0.00 C ATOM 0 H ALA A 183 8.111 -2.303 -0.890 1.00 0.00 H new ATOM 0 HA ALA A 183 10.146 -0.488 -0.281 1.00 0.00 H new ATOM 0 HB1 ALA A 183 9.140 -0.555 1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 183 7.901 -0.451 0.710 1.00 0.00 H new ATOM 0 HB3 ALA A 183 8.218 -2.004 1.519 1.00 0.00 H new ATOM 526 N GLU A 184 10.779 -3.529 0.641 1.00 0.00 N ATOM 527 CA GLU A 184 11.806 -4.405 1.167 1.00 0.00 C ATOM 528 C GLU A 184 13.051 -4.394 0.288 1.00 0.00 C ATOM 529 O GLU A 184 14.149 -4.091 0.754 1.00 0.00 O ATOM 530 CB GLU A 184 11.289 -5.818 1.275 1.00 0.00 C ATOM 531 CG GLU A 184 10.123 -5.983 2.215 1.00 0.00 C ATOM 532 CD GLU A 184 9.704 -7.411 2.335 1.00 0.00 C ATOM 533 OE1 GLU A 184 9.235 -7.995 1.333 1.00 0.00 O ATOM 534 OE2 GLU A 184 9.820 -7.983 3.439 1.00 0.00 O ATOM 0 H GLU A 184 9.995 -4.016 0.207 1.00 0.00 H new ATOM 0 HA GLU A 184 12.074 -4.035 2.157 1.00 0.00 H new ATOM 0 HB2 GLU A 184 10.992 -6.160 0.284 1.00 0.00 H new ATOM 0 HB3 GLU A 184 12.101 -6.465 1.606 1.00 0.00 H new ATOM 0 HG2 GLU A 184 10.393 -5.600 3.199 1.00 0.00 H new ATOM 0 HG3 GLU A 184 9.283 -5.386 1.860 1.00 0.00 H new