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=-0.43) USER MOD Single : A 181 GLN : amide:sc= -0.393 K(o=-0.39,f=-0.93) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 169 -11.522 -5.263 -1.939 1.00 0.00 N ATOM 265 CA LYS A 169 -10.726 -5.577 -0.772 1.00 0.00 C ATOM 266 C LYS A 169 -9.574 -6.491 -1.148 1.00 0.00 C ATOM 267 O LYS A 169 -8.452 -6.303 -0.686 1.00 0.00 O ATOM 268 CB LYS A 169 -11.573 -6.206 0.341 1.00 0.00 C ATOM 269 CG LYS A 169 -10.782 -6.524 1.603 1.00 0.00 C ATOM 270 CD LYS A 169 -11.639 -7.200 2.648 1.00 0.00 C ATOM 271 CE LYS A 169 -10.825 -7.562 3.879 1.00 0.00 C ATOM 272 NZ LYS A 169 -11.655 -8.199 4.917 1.00 0.00 N ATOM 0 HA LYS A 169 -10.322 -4.641 -0.386 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -12.387 -5.527 0.594 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -12.027 -7.123 -0.034 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -9.940 -7.169 1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -10.367 -5.603 2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -12.458 -6.540 2.932 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -12.087 -8.101 2.227 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -10.017 -8.237 3.595 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -10.362 -6.663 4.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -11.064 -8.431 5.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -12.411 -7.546 5.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -12.077 -9.070 4.538 1.00 0.00 H new ATOM 286 N GLU A 170 -9.836 -7.467 -1.994 1.00 0.00 N ATOM 287 CA GLU A 170 -8.786 -8.351 -2.435 1.00 0.00 C ATOM 288 C GLU A 170 -7.728 -7.631 -3.288 1.00 0.00 C ATOM 289 O GLU A 170 -6.546 -7.968 -3.236 1.00 0.00 O ATOM 290 CB GLU A 170 -9.341 -9.665 -3.030 1.00 0.00 C ATOM 291 CG GLU A 170 -10.492 -9.534 -4.027 1.00 0.00 C ATOM 292 CD GLU A 170 -10.128 -8.884 -5.332 1.00 0.00 C ATOM 293 OE1 GLU A 170 -9.730 -9.602 -6.272 1.00 0.00 O ATOM 294 OE2 GLU A 170 -10.278 -7.660 -5.460 1.00 0.00 O ATOM 0 H GLU A 170 -10.758 -7.664 -2.384 1.00 0.00 H new ATOM 0 HA GLU A 170 -8.231 -8.672 -1.554 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -8.522 -10.188 -3.523 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -9.674 -10.297 -2.207 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -10.891 -10.528 -4.232 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -11.292 -8.959 -3.562 1.00 0.00 H new ATOM 301 N ALA A 171 -8.152 -6.606 -4.014 1.00 0.00 N ATOM 302 CA ALA A 171 -7.236 -5.747 -4.741 1.00 0.00 C ATOM 303 C ALA A 171 -6.371 -4.965 -3.755 1.00 0.00 C ATOM 304 O ALA A 171 -5.179 -4.742 -3.984 1.00 0.00 O ATOM 305 CB ALA A 171 -7.993 -4.792 -5.643 1.00 0.00 C ATOM 0 H ALA A 171 -9.134 -6.350 -4.114 1.00 0.00 H new ATOM 0 HA ALA A 171 -6.597 -6.370 -5.366 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -7.285 -4.158 -6.178 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -8.585 -5.361 -6.360 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -8.654 -4.169 -5.040 1.00 0.00 H new ATOM 311 N ALA A 172 -6.979 -4.555 -2.652 1.00 0.00 N ATOM 312 CA ALA A 172 -6.265 -3.858 -1.596 1.00 0.00 C ATOM 313 C ALA A 172 -5.268 -4.807 -0.924 1.00 0.00 C ATOM 314 O ALA A 172 -4.158 -4.423 -0.586 1.00 0.00 O ATOM 315 CB ALA A 172 -7.237 -3.282 -0.579 1.00 0.00 C ATOM 0 H ALA A 172 -7.972 -4.695 -2.466 1.00 0.00 H new ATOM 0 HA ALA A 172 -5.712 -3.028 -2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -6.681 -2.764 0.203 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -7.907 -2.579 -1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -7.821 -4.089 -0.136 1.00 0.00 H new ATOM 321 N GLN A 173 -5.679 -6.049 -0.774 1.00 0.00 N ATOM 322 CA GLN A 173 -4.850 -7.098 -0.193 1.00 0.00 C ATOM 323 C GLN A 173 -3.583 -7.311 -1.033 1.00 0.00 C ATOM 324 O GLN A 173 -2.457 -7.210 -0.533 1.00 0.00 O ATOM 325 CB GLN A 173 -5.641 -8.403 -0.149 1.00 0.00 C ATOM 326 CG GLN A 173 -4.896 -9.572 0.467 1.00 0.00 C ATOM 327 CD GLN A 173 -5.614 -10.884 0.254 1.00 0.00 C ATOM 328 OE1 GLN A 173 -6.841 -10.934 0.146 1.00 0.00 O ATOM 329 NE2 GLN A 173 -4.869 -11.947 0.179 1.00 0.00 N ATOM 0 H GLN A 173 -6.607 -6.367 -1.053 1.00 0.00 H new ATOM 0 HA GLN A 173 -4.563 -6.797 0.814 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -6.560 -8.237 0.414 1.00 0.00 H new ATOM 0 HB3 GLN A 173 -5.933 -8.670 -1.165 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -3.897 -9.632 0.035 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -4.771 -9.398 1.536 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -3.856 -11.868 0.273 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -5.297 -12.860 0.026 1.00 0.00 H new ATOM 338 N LEU A 174 -3.777 -7.576 -2.321 1.00 0.00 N ATOM 339 CA LEU A 174 -2.666 -7.850 -3.209 1.00 0.00 C ATOM 340 C LEU A 174 -1.754 -6.640 -3.397 1.00 0.00 C ATOM 341 O LEU A 174 -0.543 -6.794 -3.575 1.00 0.00 O ATOM 342 CB LEU A 174 -3.157 -8.455 -4.549 1.00 0.00 C ATOM 343 CG LEU A 174 -4.113 -7.614 -5.417 1.00 0.00 C ATOM 344 CD1 LEU A 174 -3.374 -6.606 -6.295 1.00 0.00 C ATOM 345 CD2 LEU A 174 -5.017 -8.505 -6.238 1.00 0.00 C ATOM 0 H LEU A 174 -4.694 -7.605 -2.767 1.00 0.00 H new ATOM 0 HA LEU A 174 -2.044 -8.606 -2.730 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -2.279 -8.689 -5.151 1.00 0.00 H new ATOM 0 HB3 LEU A 174 -3.652 -9.400 -4.327 1.00 0.00 H new ATOM 0 HG LEU A 174 -4.734 -7.031 -4.737 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -4.095 -6.040 -6.885 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -2.805 -5.922 -5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -2.694 -7.135 -6.962 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -5.683 -7.889 -6.843 1.00 0.00 H new ATOM 0 HD22 LEU A 174 -4.412 -9.134 -6.891 1.00 0.00 H new ATOM 0 HD23 LEU A 174 -5.609 -9.135 -5.573 1.00 0.00 H new ATOM 357 N ARG A 175 -2.315 -5.430 -3.325 1.00 0.00 N ATOM 358 CA ARG A 175 -1.491 -4.253 -3.480 1.00 0.00 C ATOM 359 C ARG A 175 -0.607 -4.064 -2.252 1.00 0.00 C ATOM 360 O ARG A 175 0.553 -3.733 -2.382 1.00 0.00 O ATOM 361 CB ARG A 175 -2.299 -2.980 -3.793 1.00 0.00 C ATOM 362 CG ARG A 175 -3.100 -2.445 -2.641 1.00 0.00 C ATOM 363 CD ARG A 175 -3.962 -1.285 -3.052 1.00 0.00 C ATOM 364 NE ARG A 175 -4.971 -1.677 -4.032 1.00 0.00 N ATOM 365 CZ ARG A 175 -6.087 -1.007 -4.287 1.00 0.00 C ATOM 366 NH1 ARG A 175 -6.333 0.153 -3.677 1.00 0.00 N ATOM 367 NH2 ARG A 175 -6.933 -1.479 -5.175 1.00 0.00 N ATOM 0 H ARG A 175 -3.307 -5.253 -3.165 1.00 0.00 H new ATOM 0 HA ARG A 175 -0.858 -4.420 -4.351 1.00 0.00 H new ATOM 0 HB2 ARG A 175 -1.612 -2.204 -4.131 1.00 0.00 H new ATOM 0 HB3 ARG A 175 -2.975 -3.190 -4.621 1.00 0.00 H new ATOM 0 HG2 ARG A 175 -3.728 -3.238 -2.235 1.00 0.00 H new ATOM 0 HG3 ARG A 175 -2.426 -2.132 -1.844 1.00 0.00 H new ATOM 0 HD2 ARG A 175 -4.453 -0.868 -2.173 1.00 0.00 H new ATOM 0 HD3 ARG A 175 -3.335 -0.498 -3.471 1.00 0.00 H new ATOM 0 HE ARG A 175 -4.805 -2.533 -4.562 1.00 0.00 H new ATOM 0 HH11 ARG A 175 -5.661 0.531 -3.009 1.00 0.00 H new ATOM 0 HH12 ARG A 175 -7.193 0.663 -3.878 1.00 0.00 H new ATOM 0 HH21 ARG A 175 -6.728 -2.352 -5.660 1.00 0.00 H new ATOM 0 HH22 ARG A 175 -7.794 -0.972 -5.379 1.00 0.00 H new ATOM 381 N GLU A 176 -1.155 -4.368 -1.079 1.00 0.00 N ATOM 382 CA GLU A 176 -0.455 -4.226 0.198 1.00 0.00 C ATOM 383 C GLU A 176 0.777 -5.153 0.174 1.00 0.00 C ATOM 384 O GLU A 176 1.889 -4.759 0.544 1.00 0.00 O ATOM 385 CB GLU A 176 -1.463 -4.597 1.313 1.00 0.00 C ATOM 386 CG GLU A 176 -1.330 -3.866 2.657 1.00 0.00 C ATOM 387 CD GLU A 176 -0.252 -4.382 3.576 1.00 0.00 C ATOM 388 OE1 GLU A 176 -0.401 -5.519 4.087 1.00 0.00 O ATOM 389 OE2 GLU A 176 0.682 -3.630 3.900 1.00 0.00 O ATOM 0 H GLU A 176 -2.106 -4.723 -0.985 1.00 0.00 H new ATOM 0 HA GLU A 176 -0.098 -3.212 0.380 1.00 0.00 H new ATOM 0 HB2 GLU A 176 -2.468 -4.420 0.931 1.00 0.00 H new ATOM 0 HB3 GLU A 176 -1.378 -5.667 1.502 1.00 0.00 H new ATOM 0 HG2 GLU A 176 -1.139 -2.811 2.459 1.00 0.00 H new ATOM 0 HG3 GLU A 176 -2.286 -3.925 3.178 1.00 0.00 H new ATOM 396 N GLU A 177 0.582 -6.348 -0.365 1.00 0.00 N ATOM 397 CA GLU A 177 1.651 -7.324 -0.510 1.00 0.00 C ATOM 398 C GLU A 177 2.730 -6.894 -1.520 1.00 0.00 C ATOM 399 O GLU A 177 3.928 -7.020 -1.245 1.00 0.00 O ATOM 400 CB GLU A 177 1.093 -8.693 -0.875 1.00 0.00 C ATOM 401 CG GLU A 177 0.296 -9.336 0.235 1.00 0.00 C ATOM 402 CD GLU A 177 1.137 -9.573 1.466 1.00 0.00 C ATOM 403 OE1 GLU A 177 1.820 -10.625 1.542 1.00 0.00 O ATOM 404 OE2 GLU A 177 1.135 -8.718 2.375 1.00 0.00 O ATOM 0 H GLU A 177 -0.322 -6.668 -0.714 1.00 0.00 H new ATOM 0 HA GLU A 177 2.140 -7.387 0.462 1.00 0.00 H new ATOM 0 HB2 GLU A 177 0.459 -8.595 -1.756 1.00 0.00 H new ATOM 0 HB3 GLU A 177 1.918 -9.352 -1.147 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -0.550 -8.699 0.491 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -0.113 -10.284 -0.114 1.00 0.00 H new ATOM 411 N ARG A 178 2.325 -6.398 -2.678 1.00 0.00 N ATOM 412 CA ARG A 178 3.296 -5.989 -3.694 1.00 0.00 C ATOM 413 C ARG A 178 3.978 -4.663 -3.328 1.00 0.00 C ATOM 414 O ARG A 178 5.129 -4.432 -3.676 1.00 0.00 O ATOM 415 CB ARG A 178 2.668 -5.937 -5.094 1.00 0.00 C ATOM 416 CG ARG A 178 1.567 -4.925 -5.233 1.00 0.00 C ATOM 417 CD ARG A 178 0.857 -5.031 -6.569 1.00 0.00 C ATOM 418 NE ARG A 178 1.720 -4.703 -7.706 1.00 0.00 N ATOM 419 CZ ARG A 178 1.405 -4.945 -8.986 1.00 0.00 C ATOM 420 NH1 ARG A 178 0.311 -5.644 -9.281 1.00 0.00 N ATOM 421 NH2 ARG A 178 2.206 -4.538 -9.962 1.00 0.00 N ATOM 0 H ARG A 178 1.348 -6.268 -2.941 1.00 0.00 H new ATOM 0 HA ARG A 178 4.073 -6.753 -3.720 1.00 0.00 H new ATOM 0 HB2 ARG A 178 3.447 -5.713 -5.822 1.00 0.00 H new ATOM 0 HB3 ARG A 178 2.274 -6.923 -5.341 1.00 0.00 H new ATOM 0 HG2 ARG A 178 0.845 -5.063 -4.428 1.00 0.00 H new ATOM 0 HG3 ARG A 178 1.981 -3.923 -5.122 1.00 0.00 H new ATOM 0 HD2 ARG A 178 0.475 -6.044 -6.691 1.00 0.00 H new ATOM 0 HD3 ARG A 178 -0.004 -4.363 -6.570 1.00 0.00 H new ATOM 0 HE ARG A 178 2.619 -4.262 -7.511 1.00 0.00 H new ATOM 0 HH11 ARG A 178 -0.287 -5.995 -8.533 1.00 0.00 H new ATOM 0 HH12 ARG A 178 0.071 -5.828 -10.255 1.00 0.00 H new ATOM 0 HH21 ARG A 178 3.067 -4.038 -9.740 1.00 0.00 H new ATOM 0 HH22 ARG A 178 1.961 -4.725 -10.934 1.00 0.00 H new ATOM 435 N LEU A 179 3.286 -3.809 -2.607 1.00 0.00 N ATOM 436 CA LEU A 179 3.876 -2.561 -2.163 1.00 0.00 C ATOM 437 C LEU A 179 4.946 -2.803 -1.123 1.00 0.00 C ATOM 438 O LEU A 179 6.003 -2.179 -1.175 1.00 0.00 O ATOM 439 CB LEU A 179 2.817 -1.562 -1.648 1.00 0.00 C ATOM 440 CG LEU A 179 2.245 -0.543 -2.668 1.00 0.00 C ATOM 441 CD1 LEU A 179 3.325 0.427 -3.104 1.00 0.00 C ATOM 442 CD2 LEU A 179 1.645 -1.227 -3.890 1.00 0.00 C ATOM 0 H LEU A 179 2.319 -3.952 -2.316 1.00 0.00 H new ATOM 0 HA LEU A 179 4.345 -2.105 -3.035 1.00 0.00 H new ATOM 0 HB2 LEU A 179 1.984 -2.134 -1.240 1.00 0.00 H new ATOM 0 HB3 LEU A 179 3.255 -1.002 -0.822 1.00 0.00 H new ATOM 0 HG LEU A 179 1.445 -0.001 -2.165 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.910 1.136 -3.820 1.00 0.00 H new ATOM 0 HD12 LEU A 179 3.702 0.967 -2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.142 -0.124 -3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 179 1.258 -0.473 -4.575 1.00 0.00 H new ATOM 0 HD22 LEU A 179 2.414 -1.814 -4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 179 0.834 -1.884 -3.577 1.00 0.00 H new ATOM 454 N ARG A 180 4.702 -3.749 -0.221 1.00 0.00 N ATOM 455 CA ARG A 180 5.635 -4.031 0.862 1.00 0.00 C ATOM 456 C ARG A 180 6.962 -4.598 0.321 1.00 0.00 C ATOM 457 O ARG A 180 8.034 -4.247 0.808 1.00 0.00 O ATOM 458 CB ARG A 180 5.001 -4.989 1.894 1.00 0.00 C ATOM 459 CG ARG A 180 5.089 -6.478 1.560 1.00 0.00 C ATOM 460 CD ARG A 180 4.176 -7.308 2.430 1.00 0.00 C ATOM 461 NE ARG A 180 4.298 -6.961 3.831 1.00 0.00 N ATOM 462 CZ ARG A 180 3.276 -6.541 4.569 1.00 0.00 C ATOM 463 NH1 ARG A 180 2.034 -6.677 4.110 1.00 0.00 N ATOM 464 NH2 ARG A 180 3.498 -6.039 5.781 1.00 0.00 N ATOM 0 H ARG A 180 3.866 -4.333 -0.220 1.00 0.00 H new ATOM 0 HA ARG A 180 5.860 -3.091 1.366 1.00 0.00 H new ATOM 0 HB2 ARG A 180 5.481 -4.823 2.859 1.00 0.00 H new ATOM 0 HB3 ARG A 180 3.950 -4.723 2.011 1.00 0.00 H new ATOM 0 HG2 ARG A 180 4.829 -6.631 0.513 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.117 -6.818 1.686 1.00 0.00 H new ATOM 0 HD2 ARG A 180 3.144 -7.167 2.110 1.00 0.00 H new ATOM 0 HD3 ARG A 180 4.410 -8.364 2.296 1.00 0.00 H new ATOM 0 HE ARG A 180 5.214 -7.043 4.273 1.00 0.00 H new ATOM 0 HH11 ARG A 180 1.871 -7.102 3.197 1.00 0.00 H new ATOM 0 HH12 ARG A 180 1.245 -6.357 4.671 1.00 0.00 H new ATOM 0 HH21 ARG A 180 4.450 -5.977 6.141 1.00 0.00 H new ATOM 0 HH22 ARG A 180 2.716 -5.716 6.350 1.00 0.00 H new ATOM 478 N GLN A 181 6.885 -5.442 -0.715 1.00 0.00 N ATOM 479 CA GLN A 181 8.063 -6.045 -1.286 1.00 0.00 C ATOM 480 C GLN A 181 8.878 -5.018 -2.041 1.00 0.00 C ATOM 481 O GLN A 181 10.093 -4.946 -1.879 1.00 0.00 O ATOM 482 CB GLN A 181 7.695 -7.253 -2.147 1.00 0.00 C ATOM 483 CG GLN A 181 6.755 -6.958 -3.288 1.00 0.00 C ATOM 484 CD GLN A 181 6.340 -8.190 -4.050 1.00 0.00 C ATOM 485 OE1 GLN A 181 5.339 -8.838 -3.718 1.00 0.00 O ATOM 486 NE2 GLN A 181 7.082 -8.521 -5.061 1.00 0.00 N ATOM 0 H GLN A 181 6.011 -5.714 -1.165 1.00 0.00 H new ATOM 0 HA GLN A 181 8.693 -6.417 -0.478 1.00 0.00 H new ATOM 0 HB2 GLN A 181 8.610 -7.684 -2.552 1.00 0.00 H new ATOM 0 HB3 GLN A 181 7.241 -8.011 -1.508 1.00 0.00 H new ATOM 0 HG2 GLN A 181 5.865 -6.463 -2.898 1.00 0.00 H new ATOM 0 HG3 GLN A 181 7.234 -6.259 -3.974 1.00 0.00 H new ATOM 0 HE21 GLN A 181 7.899 -7.959 -5.300 1.00 0.00 H new ATOM 0 HE22 GLN A 181 6.849 -9.344 -5.617 1.00 0.00 H new ATOM 495 N TYR A 182 8.207 -4.186 -2.817 1.00 0.00 N ATOM 496 CA TYR A 182 8.861 -3.121 -3.517 1.00 0.00 C ATOM 497 C TYR A 182 9.491 -2.149 -2.544 1.00 0.00 C ATOM 498 O TYR A 182 10.627 -1.761 -2.718 1.00 0.00 O ATOM 499 CB TYR A 182 7.895 -2.405 -4.449 1.00 0.00 C ATOM 500 CG TYR A 182 7.873 -2.953 -5.855 1.00 0.00 C ATOM 501 CD1 TYR A 182 7.043 -4.004 -6.219 1.00 0.00 C ATOM 502 CD2 TYR A 182 8.694 -2.403 -6.828 1.00 0.00 C ATOM 503 CE1 TYR A 182 7.036 -4.491 -7.513 1.00 0.00 C ATOM 504 CE2 TYR A 182 8.695 -2.880 -8.118 1.00 0.00 C ATOM 505 CZ TYR A 182 7.866 -3.922 -8.457 1.00 0.00 C ATOM 506 OH TYR A 182 7.863 -4.394 -9.756 1.00 0.00 O ATOM 0 H TYR A 182 7.200 -4.238 -2.972 1.00 0.00 H new ATOM 0 HA TYR A 182 9.654 -3.555 -4.127 1.00 0.00 H new ATOM 0 HB2 TYR A 182 6.890 -2.467 -4.031 1.00 0.00 H new ATOM 0 HB3 TYR A 182 8.160 -1.348 -4.487 1.00 0.00 H new ATOM 0 HD1 TYR A 182 6.393 -4.448 -5.480 1.00 0.00 H new ATOM 0 HD2 TYR A 182 9.346 -1.583 -6.567 1.00 0.00 H new ATOM 0 HE1 TYR A 182 6.386 -5.310 -7.783 1.00 0.00 H new ATOM 0 HE2 TYR A 182 9.344 -2.438 -8.860 1.00 0.00 H new ATOM 0 HH TYR A 182 8.505 -3.882 -10.291 1.00 0.00 H new ATOM 516 N ALA A 183 8.770 -1.835 -1.483 1.00 0.00 N ATOM 517 CA ALA A 183 9.241 -0.894 -0.477 1.00 0.00 C ATOM 518 C ALA A 183 10.445 -1.431 0.282 1.00 0.00 C ATOM 519 O ALA A 183 11.241 -0.654 0.802 1.00 0.00 O ATOM 520 CB ALA A 183 8.125 -0.537 0.497 1.00 0.00 C ATOM 0 H ALA A 183 7.846 -2.222 -1.293 1.00 0.00 H new ATOM 0 HA ALA A 183 9.553 0.008 -1.004 1.00 0.00 H new ATOM 0 HB1 ALA A 183 8.501 0.167 1.239 1.00 0.00 H new ATOM 0 HB2 ALA A 183 7.298 -0.082 -0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 183 7.776 -1.440 0.998 1.00 0.00 H new ATOM 526 N GLU A 184 10.559 -2.745 0.357 1.00 0.00 N ATOM 527 CA GLU A 184 11.662 -3.385 1.042 1.00 0.00 C ATOM 528 C GLU A 184 12.867 -3.435 0.088 1.00 0.00 C ATOM 529 O GLU A 184 13.984 -3.103 0.471 1.00 0.00 O ATOM 530 CB GLU A 184 11.224 -4.795 1.502 1.00 0.00 C ATOM 531 CG GLU A 184 12.019 -5.429 2.659 1.00 0.00 C ATOM 532 CD GLU A 184 13.465 -5.752 2.355 1.00 0.00 C ATOM 533 OE1 GLU A 184 13.725 -6.720 1.609 1.00 0.00 O ATOM 534 OE2 GLU A 184 14.365 -5.087 2.899 1.00 0.00 O ATOM 0 H GLU A 184 9.890 -3.395 -0.055 1.00 0.00 H new ATOM 0 HA GLU A 184 11.954 -2.825 1.930 1.00 0.00 H new ATOM 0 HB2 GLU A 184 10.176 -4.745 1.798 1.00 0.00 H new ATOM 0 HB3 GLU A 184 11.281 -5.465 0.644 1.00 0.00 H new ATOM 0 HG2 GLU A 184 11.988 -4.751 3.512 1.00 0.00 H new ATOM 0 HG3 GLU A 184 11.516 -6.347 2.962 1.00 0.00 H new