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= -0.32 X(o=-0.32,f=0) USER MOD Single : A 181 GLN : amide:sc= 0.45 K(o=0.45,f=-0.078) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 169 -11.314 -5.813 -0.823 1.00 0.00 N ATOM 265 CA LYS A 169 -10.234 -6.243 0.042 1.00 0.00 C ATOM 266 C LYS A 169 -9.236 -7.070 -0.760 1.00 0.00 C ATOM 267 O LYS A 169 -8.038 -7.051 -0.491 1.00 0.00 O ATOM 268 CB LYS A 169 -10.796 -7.079 1.192 1.00 0.00 C ATOM 269 CG LYS A 169 -9.764 -7.544 2.202 1.00 0.00 C ATOM 270 CD LYS A 169 -10.396 -8.462 3.217 1.00 0.00 C ATOM 271 CE LYS A 169 -9.388 -8.971 4.226 1.00 0.00 C ATOM 272 NZ LYS A 169 -9.998 -9.944 5.148 1.00 0.00 N ATOM 0 HA LYS A 169 -9.728 -5.368 0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -11.555 -6.494 1.712 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -11.297 -7.953 0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -8.953 -8.062 1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -9.325 -6.683 2.705 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -11.194 -7.933 3.737 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -10.855 -9.308 2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -8.551 -9.436 3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -8.984 -8.133 4.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -9.283 -10.274 5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -10.781 -9.492 5.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -10.362 -10.754 4.607 1.00 0.00 H new ATOM 286 N GLU A 170 -9.756 -7.777 -1.761 1.00 0.00 N ATOM 287 CA GLU A 170 -8.957 -8.593 -2.654 1.00 0.00 C ATOM 288 C GLU A 170 -7.902 -7.708 -3.311 1.00 0.00 C ATOM 289 O GLU A 170 -6.699 -7.996 -3.255 1.00 0.00 O ATOM 290 CB GLU A 170 -9.860 -9.202 -3.735 1.00 0.00 C ATOM 291 CG GLU A 170 -9.183 -10.233 -4.626 1.00 0.00 C ATOM 292 CD GLU A 170 -8.770 -11.455 -3.858 1.00 0.00 C ATOM 293 OE1 GLU A 170 -9.655 -12.217 -3.430 1.00 0.00 O ATOM 294 OE2 GLU A 170 -7.548 -11.682 -3.662 1.00 0.00 O ATOM 0 H GLU A 170 -10.754 -7.795 -1.972 1.00 0.00 H new ATOM 0 HA GLU A 170 -8.475 -9.395 -2.096 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -10.718 -9.668 -3.251 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -10.245 -8.398 -4.362 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -9.863 -10.521 -5.428 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -8.307 -9.787 -5.096 1.00 0.00 H new ATOM 301 N ALA A 171 -8.363 -6.598 -3.868 1.00 0.00 N ATOM 302 CA ALA A 171 -7.502 -5.660 -4.545 1.00 0.00 C ATOM 303 C ALA A 171 -6.577 -4.980 -3.553 1.00 0.00 C ATOM 304 O ALA A 171 -5.377 -4.868 -3.795 1.00 0.00 O ATOM 305 CB ALA A 171 -8.332 -4.635 -5.306 1.00 0.00 C ATOM 0 H ALA A 171 -9.347 -6.329 -3.859 1.00 0.00 H new ATOM 0 HA ALA A 171 -6.888 -6.203 -5.264 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -7.669 -3.933 -5.812 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -8.952 -5.144 -6.043 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -8.970 -4.093 -4.608 1.00 0.00 H new ATOM 311 N ALA A 172 -7.143 -4.571 -2.419 1.00 0.00 N ATOM 312 CA ALA A 172 -6.400 -3.888 -1.366 1.00 0.00 C ATOM 313 C ALA A 172 -5.238 -4.735 -0.841 1.00 0.00 C ATOM 314 O ALA A 172 -4.135 -4.219 -0.641 1.00 0.00 O ATOM 315 CB ALA A 172 -7.326 -3.488 -0.226 1.00 0.00 C ATOM 0 H ALA A 172 -8.131 -4.705 -2.206 1.00 0.00 H new ATOM 0 HA ALA A 172 -5.974 -2.986 -1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -6.751 -2.980 0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -8.099 -2.818 -0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -7.792 -4.379 0.194 1.00 0.00 H new ATOM 321 N GLN A 173 -5.470 -6.030 -0.652 1.00 0.00 N ATOM 322 CA GLN A 173 -4.430 -6.910 -0.153 1.00 0.00 C ATOM 323 C GLN A 173 -3.295 -7.055 -1.159 1.00 0.00 C ATOM 324 O GLN A 173 -2.144 -6.811 -0.819 1.00 0.00 O ATOM 325 CB GLN A 173 -4.956 -8.299 0.233 1.00 0.00 C ATOM 326 CG GLN A 173 -3.845 -9.199 0.784 1.00 0.00 C ATOM 327 CD GLN A 173 -4.247 -10.640 1.021 1.00 0.00 C ATOM 328 OE1 GLN A 173 -3.413 -11.541 0.899 1.00 0.00 O ATOM 329 NE2 GLN A 173 -5.483 -10.877 1.372 1.00 0.00 N ATOM 0 H GLN A 173 -6.363 -6.487 -0.836 1.00 0.00 H new ATOM 0 HA GLN A 173 -4.051 -6.436 0.753 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -5.742 -8.194 0.981 1.00 0.00 H new ATOM 0 HB3 GLN A 173 -5.407 -8.772 -0.640 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -3.006 -9.181 0.089 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -3.489 -8.777 1.724 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -6.144 -10.106 1.463 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -5.787 -11.833 1.555 1.00 0.00 H new ATOM 338 N LEU A 174 -3.621 -7.405 -2.404 1.00 0.00 N ATOM 339 CA LEU A 174 -2.589 -7.658 -3.411 1.00 0.00 C ATOM 340 C LEU A 174 -1.709 -6.436 -3.671 1.00 0.00 C ATOM 341 O LEU A 174 -0.492 -6.560 -3.836 1.00 0.00 O ATOM 342 CB LEU A 174 -3.185 -8.275 -4.699 1.00 0.00 C ATOM 343 CG LEU A 174 -4.273 -7.481 -5.445 1.00 0.00 C ATOM 344 CD1 LEU A 174 -3.688 -6.438 -6.380 1.00 0.00 C ATOM 345 CD2 LEU A 174 -5.211 -8.413 -6.182 1.00 0.00 C ATOM 0 H LEU A 174 -4.578 -7.519 -2.737 1.00 0.00 H new ATOM 0 HA LEU A 174 -1.915 -8.409 -2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -2.365 -8.452 -5.395 1.00 0.00 H new ATOM 0 HB3 LEU A 174 -3.600 -9.249 -4.441 1.00 0.00 H new ATOM 0 HG LEU A 174 -4.848 -6.941 -4.693 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -4.496 -5.906 -6.882 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -3.088 -5.731 -5.807 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -3.059 -6.928 -7.124 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -5.971 -7.829 -6.701 1.00 0.00 H new ATOM 0 HD22 LEU A 174 -4.646 -8.999 -6.907 1.00 0.00 H new ATOM 0 HD23 LEU A 174 -5.692 -9.083 -5.470 1.00 0.00 H new ATOM 357 N ARG A 175 -2.301 -5.248 -3.646 1.00 0.00 N ATOM 358 CA ARG A 175 -1.522 -4.044 -3.850 1.00 0.00 C ATOM 359 C ARG A 175 -0.660 -3.727 -2.643 1.00 0.00 C ATOM 360 O ARG A 175 0.415 -3.152 -2.773 1.00 0.00 O ATOM 361 CB ARG A 175 -2.381 -2.860 -4.262 1.00 0.00 C ATOM 362 CG ARG A 175 -3.474 -2.485 -3.289 1.00 0.00 C ATOM 363 CD ARG A 175 -4.372 -1.450 -3.899 1.00 0.00 C ATOM 364 NE ARG A 175 -4.911 -1.918 -5.188 1.00 0.00 N ATOM 365 CZ ARG A 175 -6.055 -1.558 -5.751 1.00 0.00 C ATOM 366 NH1 ARG A 175 -6.879 -0.708 -5.156 1.00 0.00 N ATOM 367 NH2 ARG A 175 -6.368 -2.053 -6.940 1.00 0.00 N ATOM 0 H ARG A 175 -3.298 -5.098 -3.489 1.00 0.00 H new ATOM 0 HA ARG A 175 -0.851 -4.241 -4.686 1.00 0.00 H new ATOM 0 HB2 ARG A 175 -1.733 -1.995 -4.406 1.00 0.00 H new ATOM 0 HB3 ARG A 175 -2.837 -3.081 -5.227 1.00 0.00 H new ATOM 0 HG2 ARG A 175 -4.053 -3.369 -3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 175 -3.036 -2.101 -2.368 1.00 0.00 H new ATOM 0 HD2 ARG A 175 -5.192 -1.226 -3.217 1.00 0.00 H new ATOM 0 HD3 ARG A 175 -3.818 -0.523 -4.047 1.00 0.00 H new ATOM 0 HE ARG A 175 -4.343 -2.591 -5.702 1.00 0.00 H new ATOM 0 HH11 ARG A 175 -6.638 -0.316 -4.246 1.00 0.00 H new ATOM 0 HH12 ARG A 175 -7.755 -0.445 -5.608 1.00 0.00 H new ATOM 0 HH21 ARG A 175 -5.732 -2.700 -7.406 1.00 0.00 H new ATOM 0 HH22 ARG A 175 -7.245 -1.787 -7.388 1.00 0.00 H new ATOM 381 N GLU A 176 -1.107 -4.157 -1.479 1.00 0.00 N ATOM 382 CA GLU A 176 -0.360 -3.958 -0.263 1.00 0.00 C ATOM 383 C GLU A 176 0.859 -4.881 -0.289 1.00 0.00 C ATOM 384 O GLU A 176 1.962 -4.464 0.049 1.00 0.00 O ATOM 385 CB GLU A 176 -1.241 -4.264 0.954 1.00 0.00 C ATOM 386 CG GLU A 176 -0.667 -3.816 2.287 1.00 0.00 C ATOM 387 CD GLU A 176 -0.404 -2.328 2.331 1.00 0.00 C ATOM 388 OE1 GLU A 176 -1.298 -1.535 1.993 1.00 0.00 O ATOM 389 OE2 GLU A 176 0.709 -1.919 2.731 1.00 0.00 O ATOM 0 H GLU A 176 -1.991 -4.650 -1.355 1.00 0.00 H new ATOM 0 HA GLU A 176 -0.034 -2.921 -0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 176 -2.210 -3.785 0.813 1.00 0.00 H new ATOM 0 HB3 GLU A 176 -1.419 -5.339 0.994 1.00 0.00 H new ATOM 0 HG2 GLU A 176 -1.359 -4.084 3.086 1.00 0.00 H new ATOM 0 HG3 GLU A 176 0.263 -4.352 2.478 1.00 0.00 H new ATOM 396 N GLU A 177 0.641 -6.125 -0.739 1.00 0.00 N ATOM 397 CA GLU A 177 1.699 -7.134 -0.851 1.00 0.00 C ATOM 398 C GLU A 177 2.814 -6.652 -1.786 1.00 0.00 C ATOM 399 O GLU A 177 3.987 -6.574 -1.392 1.00 0.00 O ATOM 400 CB GLU A 177 1.135 -8.460 -1.400 1.00 0.00 C ATOM 401 CG GLU A 177 0.027 -9.097 -0.568 1.00 0.00 C ATOM 402 CD GLU A 177 0.450 -9.404 0.838 1.00 0.00 C ATOM 403 OE1 GLU A 177 1.230 -10.356 1.049 1.00 0.00 O ATOM 404 OE2 GLU A 177 0.027 -8.694 1.771 1.00 0.00 O ATOM 0 H GLU A 177 -0.276 -6.458 -1.036 1.00 0.00 H new ATOM 0 HA GLU A 177 2.103 -7.294 0.148 1.00 0.00 H new ATOM 0 HB2 GLU A 177 0.754 -8.284 -2.406 1.00 0.00 H new ATOM 0 HB3 GLU A 177 1.954 -9.174 -1.490 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -0.832 -8.427 -0.544 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -0.299 -10.017 -1.052 1.00 0.00 H new ATOM 411 N ARG A 178 2.430 -6.299 -3.011 1.00 0.00 N ATOM 412 CA ARG A 178 3.385 -5.877 -4.035 1.00 0.00 C ATOM 413 C ARG A 178 4.131 -4.604 -3.634 1.00 0.00 C ATOM 414 O ARG A 178 5.344 -4.506 -3.820 1.00 0.00 O ATOM 415 CB ARG A 178 2.695 -5.715 -5.399 1.00 0.00 C ATOM 416 CG ARG A 178 1.620 -4.656 -5.431 1.00 0.00 C ATOM 417 CD ARG A 178 0.817 -4.678 -6.721 1.00 0.00 C ATOM 418 NE ARG A 178 1.642 -4.432 -7.901 1.00 0.00 N ATOM 419 CZ ARG A 178 1.458 -3.430 -8.771 1.00 0.00 C ATOM 420 NH1 ARG A 178 0.553 -2.485 -8.536 1.00 0.00 N ATOM 421 NH2 ARG A 178 2.212 -3.362 -9.857 1.00 0.00 N ATOM 0 H ARG A 178 1.458 -6.297 -3.320 1.00 0.00 H new ATOM 0 HA ARG A 178 4.131 -6.666 -4.126 1.00 0.00 H new ATOM 0 HB2 ARG A 178 3.449 -5.473 -6.148 1.00 0.00 H new ATOM 0 HB3 ARG A 178 2.256 -6.670 -5.686 1.00 0.00 H new ATOM 0 HG2 ARG A 178 0.947 -4.801 -4.586 1.00 0.00 H new ATOM 0 HG3 ARG A 178 2.078 -3.674 -5.309 1.00 0.00 H new ATOM 0 HD2 ARG A 178 0.325 -5.645 -6.822 1.00 0.00 H new ATOM 0 HD3 ARG A 178 0.031 -3.924 -6.668 1.00 0.00 H new ATOM 0 HE ARG A 178 2.417 -5.072 -8.076 1.00 0.00 H new ATOM 0 HH11 ARG A 178 -0.010 -2.518 -7.686 1.00 0.00 H new ATOM 0 HH12 ARG A 178 0.422 -1.727 -9.206 1.00 0.00 H new ATOM 0 HH21 ARG A 178 2.927 -4.069 -10.027 1.00 0.00 H new ATOM 0 HH22 ARG A 178 2.078 -2.602 -10.524 1.00 0.00 H new ATOM 435 N LEU A 179 3.424 -3.661 -3.033 1.00 0.00 N ATOM 436 CA LEU A 179 4.028 -2.405 -2.636 1.00 0.00 C ATOM 437 C LEU A 179 4.931 -2.608 -1.422 1.00 0.00 C ATOM 438 O LEU A 179 5.915 -1.894 -1.245 1.00 0.00 O ATOM 439 CB LEU A 179 2.946 -1.349 -2.348 1.00 0.00 C ATOM 440 CG LEU A 179 3.428 0.067 -2.004 1.00 0.00 C ATOM 441 CD1 LEU A 179 4.189 0.686 -3.173 1.00 0.00 C ATOM 442 CD2 LEU A 179 2.252 0.947 -1.605 1.00 0.00 C ATOM 0 H LEU A 179 2.432 -3.744 -2.811 1.00 0.00 H new ATOM 0 HA LEU A 179 4.642 -2.040 -3.459 1.00 0.00 H new ATOM 0 HB2 LEU A 179 2.296 -1.283 -3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 179 2.333 -1.708 -1.521 1.00 0.00 H new ATOM 0 HG LEU A 179 4.111 -0.004 -1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 179 4.519 1.689 -2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 179 5.057 0.070 -3.409 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.536 0.742 -4.044 1.00 0.00 H new ATOM 0 HD21 LEU A 179 2.611 1.947 -1.364 1.00 0.00 H new ATOM 0 HD22 LEU A 179 1.544 1.005 -2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 179 1.757 0.520 -0.733 1.00 0.00 H new ATOM 454 N ARG A 180 4.621 -3.615 -0.624 1.00 0.00 N ATOM 455 CA ARG A 180 5.399 -3.920 0.560 1.00 0.00 C ATOM 456 C ARG A 180 6.725 -4.497 0.142 1.00 0.00 C ATOM 457 O ARG A 180 7.760 -4.047 0.593 1.00 0.00 O ATOM 458 CB ARG A 180 4.659 -4.903 1.465 1.00 0.00 C ATOM 459 CG ARG A 180 5.328 -5.154 2.807 1.00 0.00 C ATOM 460 CD ARG A 180 4.574 -6.214 3.594 1.00 0.00 C ATOM 461 NE ARG A 180 4.612 -7.527 2.926 1.00 0.00 N ATOM 462 CZ ARG A 180 3.542 -8.249 2.560 1.00 0.00 C ATOM 463 NH1 ARG A 180 2.321 -7.775 2.767 1.00 0.00 N ATOM 464 NH2 ARG A 180 3.698 -9.448 1.999 1.00 0.00 N ATOM 0 H ARG A 180 3.829 -4.239 -0.778 1.00 0.00 H new ATOM 0 HA ARG A 180 5.557 -3.001 1.125 1.00 0.00 H new ATOM 0 HB2 ARG A 180 3.651 -4.527 1.641 1.00 0.00 H new ATOM 0 HB3 ARG A 180 4.557 -5.853 0.941 1.00 0.00 H new ATOM 0 HG2 ARG A 180 6.358 -5.474 2.651 1.00 0.00 H new ATOM 0 HG3 ARG A 180 5.365 -4.227 3.379 1.00 0.00 H new ATOM 0 HD2 ARG A 180 5.006 -6.302 4.591 1.00 0.00 H new ATOM 0 HD3 ARG A 180 3.537 -5.902 3.722 1.00 0.00 H new ATOM 0 HE ARG A 180 5.531 -7.921 2.724 1.00 0.00 H new ATOM 0 HH11 ARG A 180 2.196 -6.862 3.204 1.00 0.00 H new ATOM 0 HH12 ARG A 180 1.507 -8.323 2.489 1.00 0.00 H new ATOM 0 HH21 ARG A 180 4.635 -9.821 1.846 1.00 0.00 H new ATOM 0 HH22 ARG A 180 2.881 -9.992 1.723 1.00 0.00 H new ATOM 478 N GLN A 181 6.692 -5.468 -0.782 1.00 0.00 N ATOM 479 CA GLN A 181 7.920 -6.082 -1.263 1.00 0.00 C ATOM 480 C GLN A 181 8.752 -5.093 -2.049 1.00 0.00 C ATOM 481 O GLN A 181 9.972 -5.181 -2.103 1.00 0.00 O ATOM 482 CB GLN A 181 7.651 -7.417 -2.006 1.00 0.00 C ATOM 483 CG GLN A 181 6.886 -7.412 -3.358 1.00 0.00 C ATOM 484 CD GLN A 181 7.716 -6.989 -4.573 1.00 0.00 C ATOM 485 OE1 GLN A 181 8.404 -7.810 -5.178 1.00 0.00 O ATOM 486 NE2 GLN A 181 7.569 -5.770 -5.018 1.00 0.00 N ATOM 0 H GLN A 181 5.838 -5.835 -1.201 1.00 0.00 H new ATOM 0 HA GLN A 181 8.524 -6.360 -0.400 1.00 0.00 H new ATOM 0 HB2 GLN A 181 8.617 -7.891 -2.182 1.00 0.00 H new ATOM 0 HB3 GLN A 181 7.099 -8.063 -1.323 1.00 0.00 H new ATOM 0 HG2 GLN A 181 6.491 -8.412 -3.538 1.00 0.00 H new ATOM 0 HG3 GLN A 181 6.030 -6.742 -3.271 1.00 0.00 H new ATOM 0 HE21 GLN A 181 6.994 -5.104 -4.501 1.00 0.00 H new ATOM 0 HE22 GLN A 181 8.029 -5.484 -5.882 1.00 0.00 H new ATOM 495 N TYR A 182 8.070 -4.125 -2.601 1.00 0.00 N ATOM 496 CA TYR A 182 8.684 -3.043 -3.348 1.00 0.00 C ATOM 497 C TYR A 182 9.452 -2.134 -2.380 1.00 0.00 C ATOM 498 O TYR A 182 10.634 -1.864 -2.578 1.00 0.00 O ATOM 499 CB TYR A 182 7.591 -2.267 -4.109 1.00 0.00 C ATOM 500 CG TYR A 182 8.075 -1.166 -5.021 1.00 0.00 C ATOM 501 CD1 TYR A 182 8.551 -1.450 -6.297 1.00 0.00 C ATOM 502 CD2 TYR A 182 8.037 0.161 -4.618 1.00 0.00 C ATOM 503 CE1 TYR A 182 8.979 -0.440 -7.139 1.00 0.00 C ATOM 504 CE2 TYR A 182 8.461 1.169 -5.450 1.00 0.00 C ATOM 505 CZ TYR A 182 8.931 0.870 -6.709 1.00 0.00 C ATOM 506 OH TYR A 182 9.365 1.889 -7.541 1.00 0.00 O ATOM 0 H TYR A 182 7.054 -4.059 -2.547 1.00 0.00 H new ATOM 0 HA TYR A 182 9.391 -3.435 -4.078 1.00 0.00 H new ATOM 0 HB2 TYR A 182 7.016 -2.977 -4.703 1.00 0.00 H new ATOM 0 HB3 TYR A 182 6.907 -1.833 -3.380 1.00 0.00 H new ATOM 0 HD1 TYR A 182 8.587 -2.475 -6.635 1.00 0.00 H new ATOM 0 HD2 TYR A 182 7.668 0.406 -3.633 1.00 0.00 H new ATOM 0 HE1 TYR A 182 9.348 -0.675 -8.126 1.00 0.00 H new ATOM 0 HE2 TYR A 182 8.426 2.196 -5.116 1.00 0.00 H new ATOM 0 HH TYR A 182 9.262 2.750 -7.085 1.00 0.00 H new ATOM 516 N ALA A 183 8.783 -1.726 -1.308 1.00 0.00 N ATOM 517 CA ALA A 183 9.380 -0.863 -0.283 1.00 0.00 C ATOM 518 C ALA A 183 10.437 -1.622 0.532 1.00 0.00 C ATOM 519 O ALA A 183 11.330 -1.024 1.143 1.00 0.00 O ATOM 520 CB ALA A 183 8.290 -0.323 0.630 1.00 0.00 C ATOM 0 H ALA A 183 7.813 -1.981 -1.121 1.00 0.00 H new ATOM 0 HA ALA A 183 9.878 -0.030 -0.778 1.00 0.00 H new ATOM 0 HB1 ALA A 183 8.737 0.318 1.390 1.00 0.00 H new ATOM 0 HB2 ALA A 183 7.576 0.254 0.042 1.00 0.00 H new ATOM 0 HB3 ALA A 183 7.775 -1.154 1.112 1.00 0.00 H new ATOM 526 N GLU A 184 10.298 -2.929 0.561 1.00 0.00 N ATOM 527 CA GLU A 184 11.232 -3.821 1.215 1.00 0.00 C ATOM 528 C GLU A 184 12.577 -3.786 0.506 1.00 0.00 C ATOM 529 O GLU A 184 13.594 -3.392 1.097 1.00 0.00 O ATOM 530 CB GLU A 184 10.611 -5.252 1.271 1.00 0.00 C ATOM 531 CG GLU A 184 11.500 -6.412 1.754 1.00 0.00 C ATOM 532 CD GLU A 184 12.421 -6.953 0.670 1.00 0.00 C ATOM 533 OE1 GLU A 184 11.916 -7.534 -0.317 1.00 0.00 O ATOM 534 OE2 GLU A 184 13.633 -6.786 0.762 1.00 0.00 O ATOM 0 H GLU A 184 9.515 -3.413 0.121 1.00 0.00 H new ATOM 0 HA GLU A 184 11.416 -3.499 2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 184 9.736 -5.210 1.920 1.00 0.00 H new ATOM 0 HB3 GLU A 184 10.254 -5.500 0.271 1.00 0.00 H new ATOM 0 HG2 GLU A 184 12.102 -6.073 2.597 1.00 0.00 H new ATOM 0 HG3 GLU A 184 10.866 -7.220 2.119 1.00 0.00 H new