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= -0.264 K(o=-0.26,f=-0.98) USER MOD Single : A 181 GLN : amide:sc= -0.47 K(o=-0.47,f=-1.6!) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 169 -11.728 -6.508 -1.883 1.00 0.00 N ATOM 265 CA LYS A 169 -10.822 -6.646 -0.770 1.00 0.00 C ATOM 266 C LYS A 169 -9.521 -7.262 -1.231 1.00 0.00 C ATOM 267 O LYS A 169 -8.442 -6.895 -0.767 1.00 0.00 O ATOM 268 CB LYS A 169 -11.455 -7.531 0.308 1.00 0.00 C ATOM 269 CG LYS A 169 -10.607 -7.693 1.560 1.00 0.00 C ATOM 270 CD LYS A 169 -11.252 -8.643 2.543 1.00 0.00 C ATOM 271 CE LYS A 169 -10.436 -8.750 3.813 1.00 0.00 C ATOM 272 NZ LYS A 169 -11.050 -9.672 4.789 1.00 0.00 N ATOM 0 HA LYS A 169 -10.621 -5.658 -0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -12.420 -7.108 0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -11.650 -8.516 -0.115 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -9.619 -8.065 1.287 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -10.463 -6.721 2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -12.258 -8.297 2.781 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -11.353 -9.628 2.088 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -9.431 -9.096 3.570 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -10.333 -7.762 4.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -10.459 -9.716 5.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -11.999 -9.329 5.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -11.125 -10.621 4.371 1.00 0.00 H new ATOM 286 N GLU A 170 -9.628 -8.180 -2.162 1.00 0.00 N ATOM 287 CA GLU A 170 -8.486 -8.920 -2.644 1.00 0.00 C ATOM 288 C GLU A 170 -7.492 -8.000 -3.365 1.00 0.00 C ATOM 289 O GLU A 170 -6.280 -8.146 -3.177 1.00 0.00 O ATOM 290 CB GLU A 170 -8.939 -10.095 -3.512 1.00 0.00 C ATOM 291 CG GLU A 170 -9.640 -9.676 -4.771 1.00 0.00 C ATOM 292 CD GLU A 170 -10.465 -10.747 -5.373 1.00 0.00 C ATOM 293 OE1 GLU A 170 -9.926 -11.654 -6.031 1.00 0.00 O ATOM 294 OE2 GLU A 170 -11.692 -10.697 -5.215 1.00 0.00 O ATOM 0 H GLU A 170 -10.510 -8.435 -2.607 1.00 0.00 H new ATOM 0 HA GLU A 170 -7.953 -9.337 -1.790 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -8.070 -10.699 -3.774 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -9.605 -10.731 -2.929 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -10.275 -8.817 -4.555 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -8.898 -9.348 -5.499 1.00 0.00 H new ATOM 301 N ALA A 171 -7.998 -7.028 -4.148 1.00 0.00 N ATOM 302 CA ALA A 171 -7.126 -6.072 -4.819 1.00 0.00 C ATOM 303 C ALA A 171 -6.422 -5.218 -3.794 1.00 0.00 C ATOM 304 O ALA A 171 -5.213 -5.021 -3.871 1.00 0.00 O ATOM 305 CB ALA A 171 -7.890 -5.194 -5.800 1.00 0.00 C ATOM 0 H ALA A 171 -8.994 -6.893 -4.324 1.00 0.00 H new ATOM 0 HA ALA A 171 -6.392 -6.637 -5.393 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -7.201 -4.497 -6.277 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -8.358 -5.820 -6.560 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -8.659 -4.636 -5.266 1.00 0.00 H new ATOM 311 N ALA A 172 -7.180 -4.752 -2.805 1.00 0.00 N ATOM 312 CA ALA A 172 -6.642 -3.926 -1.732 1.00 0.00 C ATOM 313 C ALA A 172 -5.534 -4.672 -0.991 1.00 0.00 C ATOM 314 O ALA A 172 -4.482 -4.100 -0.667 1.00 0.00 O ATOM 315 CB ALA A 172 -7.753 -3.515 -0.774 1.00 0.00 C ATOM 0 H ALA A 172 -8.180 -4.936 -2.726 1.00 0.00 H new ATOM 0 HA ALA A 172 -6.213 -3.023 -2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -7.337 -2.898 0.023 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -8.509 -2.946 -1.316 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -8.209 -4.406 -0.342 1.00 0.00 H new ATOM 321 N GLN A 173 -5.771 -5.950 -0.756 1.00 0.00 N ATOM 322 CA GLN A 173 -4.804 -6.828 -0.126 1.00 0.00 C ATOM 323 C GLN A 173 -3.518 -6.940 -0.930 1.00 0.00 C ATOM 324 O GLN A 173 -2.447 -6.570 -0.439 1.00 0.00 O ATOM 325 CB GLN A 173 -5.405 -8.210 0.127 1.00 0.00 C ATOM 326 CG GLN A 173 -6.372 -8.253 1.300 1.00 0.00 C ATOM 327 CD GLN A 173 -5.681 -7.940 2.613 1.00 0.00 C ATOM 328 OE1 GLN A 173 -4.489 -8.249 2.793 1.00 0.00 O ATOM 329 NE2 GLN A 173 -6.382 -7.308 3.518 1.00 0.00 N ATOM 0 H GLN A 173 -6.648 -6.411 -0.999 1.00 0.00 H new ATOM 0 HA GLN A 173 -4.546 -6.380 0.833 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -5.925 -8.540 -0.772 1.00 0.00 H new ATOM 0 HB3 GLN A 173 -4.598 -8.920 0.307 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -7.177 -7.537 1.134 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -6.830 -9.240 1.357 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -7.357 -7.071 3.334 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -5.954 -7.052 4.408 1.00 0.00 H new ATOM 338 N LEU A 174 -3.626 -7.413 -2.170 1.00 0.00 N ATOM 339 CA LEU A 174 -2.452 -7.614 -3.022 1.00 0.00 C ATOM 340 C LEU A 174 -1.674 -6.319 -3.286 1.00 0.00 C ATOM 341 O LEU A 174 -0.446 -6.340 -3.389 1.00 0.00 O ATOM 342 CB LEU A 174 -2.815 -8.388 -4.316 1.00 0.00 C ATOM 343 CG LEU A 174 -3.915 -7.802 -5.222 1.00 0.00 C ATOM 344 CD1 LEU A 174 -3.408 -6.699 -6.141 1.00 0.00 C ATOM 345 CD2 LEU A 174 -4.615 -8.896 -5.999 1.00 0.00 C ATOM 0 H LEU A 174 -4.512 -7.664 -2.608 1.00 0.00 H new ATOM 0 HA LEU A 174 -1.760 -8.246 -2.466 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -1.908 -8.487 -4.912 1.00 0.00 H new ATOM 0 HB3 LEU A 174 -3.119 -9.395 -4.029 1.00 0.00 H new ATOM 0 HG LEU A 174 -4.643 -7.330 -4.563 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -4.231 -6.328 -6.753 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -3.005 -5.883 -5.542 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -2.625 -7.095 -6.787 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -5.387 -8.457 -6.631 1.00 0.00 H new ATOM 0 HD22 LEU A 174 -3.891 -9.420 -6.622 1.00 0.00 H new ATOM 0 HD23 LEU A 174 -5.072 -9.600 -5.304 1.00 0.00 H new ATOM 357 N ARG A 175 -2.387 -5.195 -3.358 1.00 0.00 N ATOM 358 CA ARG A 175 -1.755 -3.892 -3.542 1.00 0.00 C ATOM 359 C ARG A 175 -0.860 -3.560 -2.369 1.00 0.00 C ATOM 360 O ARG A 175 0.291 -3.152 -2.549 1.00 0.00 O ATOM 361 CB ARG A 175 -2.798 -2.789 -3.747 1.00 0.00 C ATOM 362 CG ARG A 175 -3.481 -2.811 -5.094 1.00 0.00 C ATOM 363 CD ARG A 175 -2.493 -2.518 -6.199 1.00 0.00 C ATOM 364 NE ARG A 175 -3.125 -2.516 -7.505 1.00 0.00 N ATOM 365 CZ ARG A 175 -3.273 -1.441 -8.276 1.00 0.00 C ATOM 366 NH1 ARG A 175 -2.967 -0.234 -7.819 1.00 0.00 N ATOM 367 NH2 ARG A 175 -3.758 -1.564 -9.495 1.00 0.00 N ATOM 0 H ARG A 175 -3.404 -5.163 -3.291 1.00 0.00 H new ATOM 0 HA ARG A 175 -1.143 -3.947 -4.442 1.00 0.00 H new ATOM 0 HB2 ARG A 175 -3.556 -2.875 -2.969 1.00 0.00 H new ATOM 0 HB3 ARG A 175 -2.314 -1.821 -3.615 1.00 0.00 H new ATOM 0 HG2 ARG A 175 -3.940 -3.786 -5.259 1.00 0.00 H new ATOM 0 HG3 ARG A 175 -4.284 -2.074 -5.112 1.00 0.00 H new ATOM 0 HD2 ARG A 175 -2.026 -1.549 -6.021 1.00 0.00 H new ATOM 0 HD3 ARG A 175 -1.698 -3.263 -6.182 1.00 0.00 H new ATOM 0 HE ARG A 175 -3.482 -3.404 -7.858 1.00 0.00 H new ATOM 0 HH11 ARG A 175 -2.614 -0.123 -6.868 1.00 0.00 H new ATOM 0 HH12 ARG A 175 -3.084 0.583 -8.418 1.00 0.00 H new ATOM 0 HH21 ARG A 175 -4.021 -2.484 -9.849 1.00 0.00 H new ATOM 0 HH22 ARG A 175 -3.871 -0.739 -10.085 1.00 0.00 H new ATOM 381 N GLU A 176 -1.382 -3.786 -1.182 1.00 0.00 N ATOM 382 CA GLU A 176 -0.670 -3.540 0.053 1.00 0.00 C ATOM 383 C GLU A 176 0.599 -4.415 0.099 1.00 0.00 C ATOM 384 O GLU A 176 1.695 -3.931 0.407 1.00 0.00 O ATOM 385 CB GLU A 176 -1.618 -3.850 1.227 1.00 0.00 C ATOM 386 CG GLU A 176 -1.071 -3.590 2.618 1.00 0.00 C ATOM 387 CD GLU A 176 -0.669 -2.154 2.848 1.00 0.00 C ATOM 388 OE1 GLU A 176 -1.546 -1.245 2.806 1.00 0.00 O ATOM 389 OE2 GLU A 176 0.521 -1.897 3.081 1.00 0.00 O ATOM 0 H GLU A 176 -2.325 -4.150 -1.047 1.00 0.00 H new ATOM 0 HA GLU A 176 -0.354 -2.499 0.122 1.00 0.00 H new ATOM 0 HB2 GLU A 176 -2.525 -3.259 1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 176 -1.909 -4.898 1.164 1.00 0.00 H new ATOM 0 HG2 GLU A 176 -1.824 -3.871 3.354 1.00 0.00 H new ATOM 0 HG3 GLU A 176 -0.207 -4.232 2.786 1.00 0.00 H new ATOM 396 N GLU A 177 0.444 -5.678 -0.287 1.00 0.00 N ATOM 397 CA GLU A 177 1.534 -6.646 -0.279 1.00 0.00 C ATOM 398 C GLU A 177 2.663 -6.232 -1.225 1.00 0.00 C ATOM 399 O GLU A 177 3.829 -6.144 -0.819 1.00 0.00 O ATOM 400 CB GLU A 177 1.032 -8.032 -0.676 1.00 0.00 C ATOM 401 CG GLU A 177 -0.096 -8.557 0.185 1.00 0.00 C ATOM 402 CD GLU A 177 -0.520 -9.939 -0.218 1.00 0.00 C ATOM 403 OE1 GLU A 177 -1.180 -10.103 -1.259 1.00 0.00 O ATOM 404 OE2 GLU A 177 -0.178 -10.901 0.500 1.00 0.00 O ATOM 0 H GLU A 177 -0.444 -6.059 -0.615 1.00 0.00 H new ATOM 0 HA GLU A 177 1.924 -6.677 0.738 1.00 0.00 H new ATOM 0 HB2 GLU A 177 0.697 -8.001 -1.713 1.00 0.00 H new ATOM 0 HB3 GLU A 177 1.865 -8.734 -0.631 1.00 0.00 H new ATOM 0 HG2 GLU A 177 0.219 -8.565 1.228 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -0.949 -7.882 0.115 1.00 0.00 H new ATOM 411 N ARG A 178 2.322 -5.945 -2.478 1.00 0.00 N ATOM 412 CA ARG A 178 3.324 -5.624 -3.466 1.00 0.00 C ATOM 413 C ARG A 178 4.006 -4.294 -3.210 1.00 0.00 C ATOM 414 O ARG A 178 5.128 -4.090 -3.656 1.00 0.00 O ATOM 415 CB ARG A 178 2.756 -5.693 -4.866 1.00 0.00 C ATOM 416 CG ARG A 178 1.599 -4.758 -5.118 1.00 0.00 C ATOM 417 CD ARG A 178 0.979 -5.066 -6.441 1.00 0.00 C ATOM 418 NE ARG A 178 0.498 -6.452 -6.495 1.00 0.00 N ATOM 419 CZ ARG A 178 -0.155 -7.001 -7.515 1.00 0.00 C ATOM 420 NH1 ARG A 178 -0.507 -6.263 -8.564 1.00 0.00 N ATOM 421 NH2 ARG A 178 -0.461 -8.290 -7.473 1.00 0.00 N ATOM 0 H ARG A 178 1.362 -5.930 -2.823 1.00 0.00 H new ATOM 0 HA ARG A 178 4.099 -6.385 -3.376 1.00 0.00 H new ATOM 0 HB2 ARG A 178 3.550 -5.469 -5.578 1.00 0.00 H new ATOM 0 HB3 ARG A 178 2.431 -6.715 -5.063 1.00 0.00 H new ATOM 0 HG2 ARG A 178 0.857 -4.861 -4.326 1.00 0.00 H new ATOM 0 HG3 ARG A 178 1.944 -3.724 -5.100 1.00 0.00 H new ATOM 0 HD2 ARG A 178 0.149 -4.383 -6.624 1.00 0.00 H new ATOM 0 HD3 ARG A 178 1.708 -4.901 -7.234 1.00 0.00 H new ATOM 0 HE ARG A 178 0.680 -7.042 -5.683 1.00 0.00 H new ATOM 0 HH11 ARG A 178 -0.276 -5.270 -8.589 1.00 0.00 H new ATOM 0 HH12 ARG A 178 -1.008 -6.690 -9.343 1.00 0.00 H new ATOM 0 HH21 ARG A 178 -0.196 -8.851 -6.663 1.00 0.00 H new ATOM 0 HH22 ARG A 178 -0.962 -8.721 -8.250 1.00 0.00 H new ATOM 435 N LEU A 179 3.344 -3.404 -2.495 1.00 0.00 N ATOM 436 CA LEU A 179 3.936 -2.120 -2.167 1.00 0.00 C ATOM 437 C LEU A 179 5.035 -2.345 -1.138 1.00 0.00 C ATOM 438 O LEU A 179 6.147 -1.821 -1.272 1.00 0.00 O ATOM 439 CB LEU A 179 2.850 -1.147 -1.647 1.00 0.00 C ATOM 440 CG LEU A 179 3.218 0.356 -1.493 1.00 0.00 C ATOM 441 CD1 LEU A 179 1.966 1.152 -1.252 1.00 0.00 C ATOM 442 CD2 LEU A 179 4.187 0.613 -0.340 1.00 0.00 C ATOM 0 H LEU A 179 2.401 -3.545 -2.132 1.00 0.00 H new ATOM 0 HA LEU A 179 4.374 -1.664 -3.055 1.00 0.00 H new ATOM 0 HB2 LEU A 179 1.995 -1.212 -2.320 1.00 0.00 H new ATOM 0 HB3 LEU A 179 2.518 -1.509 -0.674 1.00 0.00 H new ATOM 0 HG LEU A 179 3.711 0.660 -2.416 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.220 2.206 -1.144 1.00 0.00 H new ATOM 0 HD12 LEU A 179 1.288 1.027 -2.096 1.00 0.00 H new ATOM 0 HD13 LEU A 179 1.481 0.800 -0.341 1.00 0.00 H new ATOM 0 HD21 LEU A 179 4.408 1.679 -0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.735 0.284 0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.111 0.060 -0.511 1.00 0.00 H new ATOM 454 N ARG A 180 4.732 -3.161 -0.146 1.00 0.00 N ATOM 455 CA ARG A 180 5.678 -3.465 0.915 1.00 0.00 C ATOM 456 C ARG A 180 6.911 -4.152 0.364 1.00 0.00 C ATOM 457 O ARG A 180 8.019 -3.731 0.637 1.00 0.00 O ATOM 458 CB ARG A 180 5.046 -4.338 1.981 1.00 0.00 C ATOM 459 CG ARG A 180 3.880 -3.707 2.709 1.00 0.00 C ATOM 460 CD ARG A 180 3.307 -4.695 3.679 1.00 0.00 C ATOM 461 NE ARG A 180 2.119 -4.215 4.366 1.00 0.00 N ATOM 462 CZ ARG A 180 1.243 -5.020 4.976 1.00 0.00 C ATOM 463 NH1 ARG A 180 1.381 -6.345 4.879 1.00 0.00 N ATOM 464 NH2 ARG A 180 0.225 -4.511 5.653 1.00 0.00 N ATOM 0 H ARG A 180 3.831 -3.629 -0.051 1.00 0.00 H new ATOM 0 HA ARG A 180 5.971 -2.517 1.366 1.00 0.00 H new ATOM 0 HB2 ARG A 180 4.708 -5.265 1.518 1.00 0.00 H new ATOM 0 HB3 ARG A 180 5.810 -4.606 2.711 1.00 0.00 H new ATOM 0 HG2 ARG A 180 4.208 -2.811 3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 180 3.117 -3.396 1.996 1.00 0.00 H new ATOM 0 HD2 ARG A 180 3.062 -5.614 3.147 1.00 0.00 H new ATOM 0 HD3 ARG A 180 4.067 -4.948 4.418 1.00 0.00 H new ATOM 0 HE ARG A 180 1.944 -3.210 4.384 1.00 0.00 H new ATOM 0 HH11 ARG A 180 2.153 -6.739 4.341 1.00 0.00 H new ATOM 0 HH12 ARG A 180 0.715 -6.962 5.343 1.00 0.00 H new ATOM 0 HH21 ARG A 180 0.106 -3.500 5.711 1.00 0.00 H new ATOM 0 HH22 ARG A 180 -0.440 -5.130 6.116 1.00 0.00 H new ATOM 478 N GLN A 181 6.708 -5.185 -0.461 1.00 0.00 N ATOM 479 CA GLN A 181 7.829 -5.941 -1.031 1.00 0.00 C ATOM 480 C GLN A 181 8.660 -5.058 -1.954 1.00 0.00 C ATOM 481 O GLN A 181 9.864 -5.237 -2.085 1.00 0.00 O ATOM 482 CB GLN A 181 7.328 -7.226 -1.737 1.00 0.00 C ATOM 483 CG GLN A 181 6.557 -7.031 -3.045 1.00 0.00 C ATOM 484 CD GLN A 181 7.451 -6.927 -4.265 1.00 0.00 C ATOM 485 OE1 GLN A 181 8.524 -7.528 -4.315 1.00 0.00 O ATOM 486 NE2 GLN A 181 7.045 -6.152 -5.230 1.00 0.00 N ATOM 0 H GLN A 181 5.786 -5.515 -0.747 1.00 0.00 H new ATOM 0 HA GLN A 181 8.483 -6.261 -0.220 1.00 0.00 H new ATOM 0 HB2 GLN A 181 8.190 -7.861 -1.941 1.00 0.00 H new ATOM 0 HB3 GLN A 181 6.688 -7.770 -1.042 1.00 0.00 H new ATOM 0 HG2 GLN A 181 5.868 -7.865 -3.179 1.00 0.00 H new ATOM 0 HG3 GLN A 181 5.952 -6.127 -2.970 1.00 0.00 H new ATOM 0 HE21 GLN A 181 6.150 -5.669 -5.154 1.00 0.00 H new ATOM 0 HE22 GLN A 181 7.623 -6.028 -6.062 1.00 0.00 H new ATOM 495 N TYR A 182 7.999 -4.095 -2.560 1.00 0.00 N ATOM 496 CA TYR A 182 8.638 -3.147 -3.450 1.00 0.00 C ATOM 497 C TYR A 182 9.656 -2.308 -2.688 1.00 0.00 C ATOM 498 O TYR A 182 10.813 -2.279 -3.044 1.00 0.00 O ATOM 499 CB TYR A 182 7.579 -2.263 -4.136 1.00 0.00 C ATOM 500 CG TYR A 182 8.123 -1.157 -5.014 1.00 0.00 C ATOM 501 CD1 TYR A 182 8.623 -1.419 -6.283 1.00 0.00 C ATOM 502 CD2 TYR A 182 8.121 0.158 -4.573 1.00 0.00 C ATOM 503 CE1 TYR A 182 9.108 -0.396 -7.080 1.00 0.00 C ATOM 504 CE2 TYR A 182 8.600 1.178 -5.360 1.00 0.00 C ATOM 505 CZ TYR A 182 9.090 0.901 -6.611 1.00 0.00 C ATOM 506 OH TYR A 182 9.578 1.928 -7.397 1.00 0.00 O ATOM 0 H TYR A 182 6.996 -3.946 -2.449 1.00 0.00 H new ATOM 0 HA TYR A 182 9.173 -3.693 -4.227 1.00 0.00 H new ATOM 0 HB2 TYR A 182 6.936 -2.901 -4.742 1.00 0.00 H new ATOM 0 HB3 TYR A 182 6.950 -1.816 -3.366 1.00 0.00 H new ATOM 0 HD1 TYR A 182 8.634 -2.434 -6.653 1.00 0.00 H new ATOM 0 HD2 TYR A 182 7.735 0.385 -3.590 1.00 0.00 H new ATOM 0 HE1 TYR A 182 9.498 -0.612 -8.064 1.00 0.00 H new ATOM 0 HE2 TYR A 182 8.591 2.194 -4.995 1.00 0.00 H new ATOM 0 HH TYR A 182 9.490 2.778 -6.917 1.00 0.00 H new ATOM 516 N ALA A 183 9.227 -1.683 -1.604 1.00 0.00 N ATOM 517 CA ALA A 183 10.111 -0.829 -0.798 1.00 0.00 C ATOM 518 C ALA A 183 11.064 -1.666 0.070 1.00 0.00 C ATOM 519 O ALA A 183 12.037 -1.149 0.655 1.00 0.00 O ATOM 520 CB ALA A 183 9.286 0.103 0.066 1.00 0.00 C ATOM 0 H ALA A 183 8.271 -1.746 -1.254 1.00 0.00 H new ATOM 0 HA ALA A 183 10.722 -0.236 -1.479 1.00 0.00 H new ATOM 0 HB1 ALA A 183 9.950 0.732 0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 183 8.663 0.732 -0.570 1.00 0.00 H new ATOM 0 HB3 ALA A 183 8.651 -0.483 0.730 1.00 0.00 H new ATOM 526 N GLU A 184 10.761 -2.937 0.168 1.00 0.00 N ATOM 527 CA GLU A 184 11.550 -3.891 0.908 1.00 0.00 C ATOM 528 C GLU A 184 12.787 -4.226 0.073 1.00 0.00 C ATOM 529 O GLU A 184 13.926 -4.060 0.518 1.00 0.00 O ATOM 530 CB GLU A 184 10.671 -5.156 1.145 1.00 0.00 C ATOM 531 CG GLU A 184 11.096 -6.164 2.227 1.00 0.00 C ATOM 532 CD GLU A 184 12.375 -6.910 1.950 1.00 0.00 C ATOM 533 OE1 GLU A 184 12.371 -7.839 1.117 1.00 0.00 O ATOM 534 OE2 GLU A 184 13.400 -6.593 2.588 1.00 0.00 O ATOM 0 H GLU A 184 9.939 -3.347 -0.275 1.00 0.00 H new ATOM 0 HA GLU A 184 11.872 -3.498 1.873 1.00 0.00 H new ATOM 0 HB2 GLU A 184 9.664 -4.817 1.388 1.00 0.00 H new ATOM 0 HB3 GLU A 184 10.607 -5.695 0.200 1.00 0.00 H new ATOM 0 HG2 GLU A 184 11.203 -5.632 3.173 1.00 0.00 H new ATOM 0 HG3 GLU A 184 10.293 -6.890 2.359 1.00 0.00 H new