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= -0.717 K(o=-0.72,f=-1.7) USER MOD Single : A 182 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 169 -11.595 -6.682 -1.887 1.00 0.00 N ATOM 265 CA LYS A 169 -10.729 -7.117 -0.808 1.00 0.00 C ATOM 266 C LYS A 169 -9.366 -7.559 -1.318 1.00 0.00 C ATOM 267 O LYS A 169 -8.346 -7.190 -0.749 1.00 0.00 O ATOM 268 CB LYS A 169 -11.404 -8.249 -0.004 1.00 0.00 C ATOM 269 CG LYS A 169 -10.549 -8.857 1.115 1.00 0.00 C ATOM 270 CD LYS A 169 -10.168 -7.845 2.192 1.00 0.00 C ATOM 271 CE LYS A 169 -9.289 -8.493 3.256 1.00 0.00 C ATOM 272 NZ LYS A 169 -8.896 -7.551 4.316 1.00 0.00 N ATOM 0 HA LYS A 169 -10.566 -6.264 -0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 169 -12.325 -7.863 0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 169 -11.688 -9.043 -0.694 1.00 0.00 H new ATOM 0 HG2 LYS A 169 -11.095 -9.681 1.575 1.00 0.00 H new ATOM 0 HG3 LYS A 169 -9.641 -9.278 0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 169 -9.640 -7.006 1.739 1.00 0.00 H new ATOM 0 HD3 LYS A 169 -11.069 -7.442 2.654 1.00 0.00 H new ATOM 0 HE2 LYS A 169 -9.823 -9.333 3.701 1.00 0.00 H new ATOM 0 HE3 LYS A 169 -8.394 -8.898 2.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 169 -8.300 -8.042 5.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 169 -8.362 -6.762 3.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 169 -9.747 -7.183 4.786 1.00 0.00 H new ATOM 286 N GLU A 170 -9.340 -8.300 -2.408 1.00 0.00 N ATOM 287 CA GLU A 170 -8.083 -8.799 -2.937 1.00 0.00 C ATOM 288 C GLU A 170 -7.299 -7.676 -3.556 1.00 0.00 C ATOM 289 O GLU A 170 -6.100 -7.621 -3.413 1.00 0.00 O ATOM 290 CB GLU A 170 -8.239 -9.972 -3.935 1.00 0.00 C ATOM 291 CG GLU A 170 -9.036 -9.674 -5.203 1.00 0.00 C ATOM 292 CD GLU A 170 -10.486 -9.452 -4.924 1.00 0.00 C ATOM 293 OE1 GLU A 170 -11.232 -10.444 -4.864 1.00 0.00 O ATOM 294 OE2 GLU A 170 -10.891 -8.302 -4.703 1.00 0.00 O ATOM 0 H GLU A 170 -10.166 -8.569 -2.942 1.00 0.00 H new ATOM 0 HA GLU A 170 -7.537 -9.208 -2.087 1.00 0.00 H new ATOM 0 HB2 GLU A 170 -7.244 -10.309 -4.226 1.00 0.00 H new ATOM 0 HB3 GLU A 170 -8.718 -10.802 -3.416 1.00 0.00 H new ATOM 0 HG2 GLU A 170 -8.623 -8.790 -5.690 1.00 0.00 H new ATOM 0 HG3 GLU A 170 -8.926 -10.503 -5.902 1.00 0.00 H new ATOM 301 N ALA A 171 -7.997 -6.754 -4.196 1.00 0.00 N ATOM 302 CA ALA A 171 -7.369 -5.597 -4.819 1.00 0.00 C ATOM 303 C ALA A 171 -6.721 -4.709 -3.756 1.00 0.00 C ATOM 304 O ALA A 171 -5.656 -4.106 -3.979 1.00 0.00 O ATOM 305 CB ALA A 171 -8.386 -4.823 -5.634 1.00 0.00 C ATOM 0 H ALA A 171 -9.011 -6.784 -4.299 1.00 0.00 H new ATOM 0 HA ALA A 171 -6.586 -5.940 -5.495 1.00 0.00 H new ATOM 0 HB1 ALA A 171 -7.903 -3.961 -6.094 1.00 0.00 H new ATOM 0 HB2 ALA A 171 -8.796 -5.468 -6.412 1.00 0.00 H new ATOM 0 HB3 ALA A 171 -9.191 -4.483 -4.983 1.00 0.00 H new ATOM 311 N ALA A 172 -7.359 -4.647 -2.603 1.00 0.00 N ATOM 312 CA ALA A 172 -6.834 -3.921 -1.466 1.00 0.00 C ATOM 313 C ALA A 172 -5.661 -4.694 -0.862 1.00 0.00 C ATOM 314 O ALA A 172 -4.624 -4.133 -0.554 1.00 0.00 O ATOM 315 CB ALA A 172 -7.931 -3.720 -0.432 1.00 0.00 C ATOM 0 H ALA A 172 -8.257 -5.099 -2.430 1.00 0.00 H new ATOM 0 HA ALA A 172 -6.480 -2.942 -1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 172 -7.531 -3.173 0.422 1.00 0.00 H new ATOM 0 HB2 ALA A 172 -8.749 -3.152 -0.875 1.00 0.00 H new ATOM 0 HB3 ALA A 172 -8.301 -4.690 -0.100 1.00 0.00 H new ATOM 321 N GLN A 173 -5.842 -5.988 -0.736 1.00 0.00 N ATOM 322 CA GLN A 173 -4.830 -6.880 -0.202 1.00 0.00 C ATOM 323 C GLN A 173 -3.553 -6.854 -1.034 1.00 0.00 C ATOM 324 O GLN A 173 -2.469 -6.567 -0.507 1.00 0.00 O ATOM 325 CB GLN A 173 -5.375 -8.300 -0.156 1.00 0.00 C ATOM 326 CG GLN A 173 -4.379 -9.336 0.301 1.00 0.00 C ATOM 327 CD GLN A 173 -4.970 -10.707 0.313 1.00 0.00 C ATOM 328 OE1 GLN A 173 -5.532 -11.135 1.313 1.00 0.00 O ATOM 329 NE2 GLN A 173 -4.860 -11.404 -0.780 1.00 0.00 N ATOM 0 H GLN A 173 -6.706 -6.460 -1.004 1.00 0.00 H new ATOM 0 HA GLN A 173 -4.582 -6.537 0.803 1.00 0.00 H new ATOM 0 HB2 GLN A 173 -6.237 -8.324 0.511 1.00 0.00 H new ATOM 0 HB3 GLN A 173 -5.733 -8.571 -1.149 1.00 0.00 H new ATOM 0 HG2 GLN A 173 -3.511 -9.320 -0.358 1.00 0.00 H new ATOM 0 HG3 GLN A 173 -4.025 -9.084 1.301 1.00 0.00 H new ATOM 0 HE21 GLN A 173 -4.384 -11.009 -1.591 1.00 0.00 H new ATOM 0 HE22 GLN A 173 -5.250 -12.345 -0.826 1.00 0.00 H new ATOM 338 N LEU A 174 -3.690 -7.122 -2.334 1.00 0.00 N ATOM 339 CA LEU A 174 -2.558 -7.245 -3.211 1.00 0.00 C ATOM 340 C LEU A 174 -1.729 -5.988 -3.284 1.00 0.00 C ATOM 341 O LEU A 174 -0.511 -6.074 -3.273 1.00 0.00 O ATOM 342 CB LEU A 174 -2.963 -7.786 -4.607 1.00 0.00 C ATOM 343 CG LEU A 174 -3.965 -6.973 -5.459 1.00 0.00 C ATOM 344 CD1 LEU A 174 -3.308 -5.828 -6.224 1.00 0.00 C ATOM 345 CD2 LEU A 174 -4.728 -7.887 -6.391 1.00 0.00 C ATOM 0 H LEU A 174 -4.591 -7.257 -2.793 1.00 0.00 H new ATOM 0 HA LEU A 174 -1.903 -7.994 -2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 174 -2.051 -7.904 -5.193 1.00 0.00 H new ATOM 0 HB3 LEU A 174 -3.382 -8.782 -4.466 1.00 0.00 H new ATOM 0 HG LEU A 174 -4.667 -6.509 -4.766 1.00 0.00 H new ATOM 0 HD11 LEU A 174 -4.063 -5.296 -6.802 1.00 0.00 H new ATOM 0 HD12 LEU A 174 -2.840 -5.141 -5.519 1.00 0.00 H new ATOM 0 HD13 LEU A 174 -2.550 -6.228 -6.898 1.00 0.00 H new ATOM 0 HD21 LEU A 174 -5.429 -7.299 -6.984 1.00 0.00 H new ATOM 0 HD22 LEU A 174 -4.029 -8.396 -7.055 1.00 0.00 H new ATOM 0 HD23 LEU A 174 -5.277 -8.626 -5.807 1.00 0.00 H new ATOM 357 N ARG A 175 -2.381 -4.818 -3.293 1.00 0.00 N ATOM 358 CA ARG A 175 -1.653 -3.566 -3.409 1.00 0.00 C ATOM 359 C ARG A 175 -0.737 -3.362 -2.206 1.00 0.00 C ATOM 360 O ARG A 175 0.415 -3.000 -2.367 1.00 0.00 O ATOM 361 CB ARG A 175 -2.578 -2.351 -3.620 1.00 0.00 C ATOM 362 CG ARG A 175 -3.466 -2.037 -2.448 1.00 0.00 C ATOM 363 CD ARG A 175 -4.343 -0.836 -2.697 1.00 0.00 C ATOM 364 NE ARG A 175 -5.333 -1.085 -3.743 1.00 0.00 N ATOM 365 CZ ARG A 175 -6.076 -0.135 -4.324 1.00 0.00 C ATOM 366 NH1 ARG A 175 -5.863 1.157 -4.048 1.00 0.00 N ATOM 367 NH2 ARG A 175 -7.014 -0.471 -5.185 1.00 0.00 N ATOM 0 H ARG A 175 -3.394 -4.721 -3.222 1.00 0.00 H new ATOM 0 HA ARG A 175 -1.039 -3.640 -4.306 1.00 0.00 H new ATOM 0 HB2 ARG A 175 -1.965 -1.477 -3.841 1.00 0.00 H new ATOM 0 HB3 ARG A 175 -3.202 -2.532 -4.495 1.00 0.00 H new ATOM 0 HG2 ARG A 175 -4.092 -2.902 -2.228 1.00 0.00 H new ATOM 0 HG3 ARG A 175 -2.850 -1.857 -1.567 1.00 0.00 H new ATOM 0 HD2 ARG A 175 -4.853 -0.563 -1.773 1.00 0.00 H new ATOM 0 HD3 ARG A 175 -3.722 0.013 -2.981 1.00 0.00 H new ATOM 0 HE ARG A 175 -5.467 -2.048 -4.051 1.00 0.00 H new ATOM 0 HH11 ARG A 175 -5.130 1.424 -3.391 1.00 0.00 H new ATOM 0 HH12 ARG A 175 -6.433 1.875 -4.495 1.00 0.00 H new ATOM 0 HH21 ARG A 175 -7.173 -1.453 -5.408 1.00 0.00 H new ATOM 0 HH22 ARG A 175 -7.581 0.251 -5.629 1.00 0.00 H new ATOM 381 N GLU A 176 -1.242 -3.674 -1.020 1.00 0.00 N ATOM 382 CA GLU A 176 -0.480 -3.527 0.198 1.00 0.00 C ATOM 383 C GLU A 176 0.728 -4.450 0.226 1.00 0.00 C ATOM 384 O GLU A 176 1.873 -3.985 0.378 1.00 0.00 O ATOM 385 CB GLU A 176 -1.357 -3.735 1.440 1.00 0.00 C ATOM 386 CG GLU A 176 -1.960 -2.457 2.030 1.00 0.00 C ATOM 387 CD GLU A 176 -2.844 -1.669 1.095 1.00 0.00 C ATOM 388 OE1 GLU A 176 -2.325 -0.862 0.303 1.00 0.00 O ATOM 389 OE2 GLU A 176 -4.080 -1.793 1.190 1.00 0.00 O ATOM 0 H GLU A 176 -2.187 -4.034 -0.883 1.00 0.00 H new ATOM 0 HA GLU A 176 -0.110 -2.502 0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 176 -2.168 -4.416 1.183 1.00 0.00 H new ATOM 0 HB3 GLU A 176 -0.760 -4.226 2.209 1.00 0.00 H new ATOM 0 HG2 GLU A 176 -2.540 -2.723 2.914 1.00 0.00 H new ATOM 0 HG3 GLU A 176 -1.147 -1.812 2.364 1.00 0.00 H new ATOM 396 N GLU A 177 0.490 -5.731 0.023 1.00 0.00 N ATOM 397 CA GLU A 177 1.548 -6.725 0.094 1.00 0.00 C ATOM 398 C GLU A 177 2.642 -6.534 -0.967 1.00 0.00 C ATOM 399 O GLU A 177 3.840 -6.550 -0.630 1.00 0.00 O ATOM 400 CB GLU A 177 0.993 -8.164 0.109 1.00 0.00 C ATOM 401 CG GLU A 177 -0.012 -8.455 -0.980 1.00 0.00 C ATOM 402 CD GLU A 177 -0.510 -9.877 -0.974 1.00 0.00 C ATOM 403 OE1 GLU A 177 -0.741 -10.451 0.117 1.00 0.00 O ATOM 404 OE2 GLU A 177 -0.659 -10.463 -2.064 1.00 0.00 O ATOM 0 H GLU A 177 -0.431 -6.111 -0.194 1.00 0.00 H new ATOM 0 HA GLU A 177 2.041 -6.561 1.052 1.00 0.00 H new ATOM 0 HB2 GLU A 177 1.825 -8.862 0.016 1.00 0.00 H new ATOM 0 HB3 GLU A 177 0.527 -8.351 1.076 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -0.861 -7.781 -0.869 1.00 0.00 H new ATOM 0 HG3 GLU A 177 0.441 -8.241 -1.948 1.00 0.00 H new ATOM 411 N ARG A 178 2.265 -6.288 -2.227 1.00 0.00 N ATOM 412 CA ARG A 178 3.269 -6.150 -3.250 1.00 0.00 C ATOM 413 C ARG A 178 3.991 -4.815 -3.166 1.00 0.00 C ATOM 414 O ARG A 178 5.162 -4.727 -3.535 1.00 0.00 O ATOM 415 CB ARG A 178 2.696 -6.379 -4.634 1.00 0.00 C ATOM 416 CG ARG A 178 1.668 -5.371 -5.071 1.00 0.00 C ATOM 417 CD ARG A 178 1.048 -5.801 -6.356 1.00 0.00 C ATOM 418 NE ARG A 178 0.360 -7.100 -6.239 1.00 0.00 N ATOM 419 CZ ARG A 178 -0.315 -7.704 -7.223 1.00 0.00 C ATOM 420 NH1 ARG A 178 -0.425 -7.133 -8.413 1.00 0.00 N ATOM 421 NH2 ARG A 178 -0.878 -8.880 -7.006 1.00 0.00 N ATOM 0 H ARG A 178 1.300 -6.186 -2.542 1.00 0.00 H new ATOM 0 HA ARG A 178 4.010 -6.929 -3.068 1.00 0.00 H new ATOM 0 HB2 ARG A 178 3.514 -6.377 -5.354 1.00 0.00 H new ATOM 0 HB3 ARG A 178 2.246 -7.371 -4.665 1.00 0.00 H new ATOM 0 HG2 ARG A 178 0.900 -5.266 -4.304 1.00 0.00 H new ATOM 0 HG3 ARG A 178 2.134 -4.393 -5.192 1.00 0.00 H new ATOM 0 HD2 ARG A 178 0.336 -5.044 -6.685 1.00 0.00 H new ATOM 0 HD3 ARG A 178 1.819 -5.869 -7.124 1.00 0.00 H new ATOM 0 HE ARG A 178 0.402 -7.575 -5.337 1.00 0.00 H new ATOM 0 HH11 ARG A 178 0.007 -6.225 -8.585 1.00 0.00 H new ATOM 0 HH12 ARG A 178 -0.942 -7.601 -9.157 1.00 0.00 H new ATOM 0 HH21 ARG A 178 -0.797 -9.323 -6.091 1.00 0.00 H new ATOM 0 HH22 ARG A 178 -1.394 -9.344 -7.754 1.00 0.00 H new ATOM 435 N LEU A 179 3.316 -3.782 -2.670 1.00 0.00 N ATOM 436 CA LEU A 179 3.951 -2.480 -2.541 1.00 0.00 C ATOM 437 C LEU A 179 5.003 -2.540 -1.452 1.00 0.00 C ATOM 438 O LEU A 179 6.086 -1.973 -1.593 1.00 0.00 O ATOM 439 CB LEU A 179 2.928 -1.382 -2.231 1.00 0.00 C ATOM 440 CG LEU A 179 3.456 0.057 -2.179 1.00 0.00 C ATOM 441 CD1 LEU A 179 3.998 0.487 -3.533 1.00 0.00 C ATOM 442 CD2 LEU A 179 2.368 1.009 -1.721 1.00 0.00 C ATOM 0 H LEU A 179 2.346 -3.821 -2.356 1.00 0.00 H new ATOM 0 HA LEU A 179 4.420 -2.230 -3.493 1.00 0.00 H new ATOM 0 HB2 LEU A 179 2.141 -1.428 -2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 179 2.465 -1.609 -1.271 1.00 0.00 H new ATOM 0 HG LEU A 179 4.273 0.089 -1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 179 4.366 1.511 -3.469 1.00 0.00 H new ATOM 0 HD12 LEU A 179 4.814 -0.174 -3.825 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.203 0.433 -4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 179 2.762 2.025 -1.691 1.00 0.00 H new ATOM 0 HD22 LEU A 179 1.530 0.966 -2.417 1.00 0.00 H new ATOM 0 HD23 LEU A 179 2.028 0.722 -0.726 1.00 0.00 H new ATOM 454 N ARG A 180 4.698 -3.272 -0.385 1.00 0.00 N ATOM 455 CA ARG A 180 5.625 -3.410 0.710 1.00 0.00 C ATOM 456 C ARG A 180 6.895 -4.144 0.278 1.00 0.00 C ATOM 457 O ARG A 180 8.000 -3.662 0.522 1.00 0.00 O ATOM 458 CB ARG A 180 5.023 -4.131 1.921 1.00 0.00 C ATOM 459 CG ARG A 180 6.072 -4.300 2.998 1.00 0.00 C ATOM 460 CD ARG A 180 5.692 -5.236 4.104 1.00 0.00 C ATOM 461 NE ARG A 180 6.899 -5.550 4.860 1.00 0.00 N ATOM 462 CZ ARG A 180 7.257 -6.767 5.268 1.00 0.00 C ATOM 463 NH1 ARG A 180 6.364 -7.746 5.346 1.00 0.00 N ATOM 464 NH2 ARG A 180 8.504 -6.997 5.637 1.00 0.00 N ATOM 0 H ARG A 180 3.818 -3.773 -0.264 1.00 0.00 H new ATOM 0 HA ARG A 180 5.870 -2.391 1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 180 4.179 -3.562 2.310 1.00 0.00 H new ATOM 0 HB3 ARG A 180 4.639 -5.106 1.620 1.00 0.00 H new ATOM 0 HG2 ARG A 180 6.992 -4.660 2.536 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.292 -3.323 3.428 1.00 0.00 H new ATOM 0 HD2 ARG A 180 4.945 -4.778 4.752 1.00 0.00 H new ATOM 0 HD3 ARG A 180 5.248 -6.145 3.699 1.00 0.00 H new ATOM 0 HE ARG A 180 7.519 -4.775 5.096 1.00 0.00 H new ATOM 0 HH11 ARG A 180 5.392 -7.571 5.092 1.00 0.00 H new ATOM 0 HH12 ARG A 180 6.650 -8.673 5.660 1.00 0.00 H new ATOM 0 HH21 ARG A 180 9.191 -6.244 5.609 1.00 0.00 H new ATOM 0 HH22 ARG A 180 8.780 -7.928 5.950 1.00 0.00 H new ATOM 478 N GLN A 181 6.739 -5.303 -0.372 1.00 0.00 N ATOM 479 CA GLN A 181 7.904 -6.109 -0.763 1.00 0.00 C ATOM 480 C GLN A 181 8.776 -5.338 -1.742 1.00 0.00 C ATOM 481 O GLN A 181 10.002 -5.407 -1.695 1.00 0.00 O ATOM 482 CB GLN A 181 7.479 -7.515 -1.306 1.00 0.00 C ATOM 483 CG GLN A 181 6.786 -7.567 -2.686 1.00 0.00 C ATOM 484 CD GLN A 181 7.756 -7.439 -3.862 1.00 0.00 C ATOM 485 OE1 GLN A 181 8.913 -7.853 -3.778 1.00 0.00 O ATOM 486 NE2 GLN A 181 7.308 -6.861 -4.943 1.00 0.00 N ATOM 0 H GLN A 181 5.837 -5.699 -0.635 1.00 0.00 H new ATOM 0 HA GLN A 181 8.506 -6.302 0.125 1.00 0.00 H new ATOM 0 HB2 GLN A 181 8.370 -8.141 -1.353 1.00 0.00 H new ATOM 0 HB3 GLN A 181 6.809 -7.969 -0.576 1.00 0.00 H new ATOM 0 HG2 GLN A 181 6.242 -8.507 -2.775 1.00 0.00 H new ATOM 0 HG3 GLN A 181 6.049 -6.766 -2.744 1.00 0.00 H new ATOM 0 HE21 GLN A 181 6.344 -6.529 -4.982 1.00 0.00 H new ATOM 0 HE22 GLN A 181 7.921 -6.742 -5.749 1.00 0.00 H new ATOM 495 N TYR A 182 8.121 -4.555 -2.572 1.00 0.00 N ATOM 496 CA TYR A 182 8.776 -3.752 -3.570 1.00 0.00 C ATOM 497 C TYR A 182 9.600 -2.679 -2.866 1.00 0.00 C ATOM 498 O TYR A 182 10.773 -2.505 -3.158 1.00 0.00 O ATOM 499 CB TYR A 182 7.711 -3.133 -4.479 1.00 0.00 C ATOM 500 CG TYR A 182 8.204 -2.581 -5.793 1.00 0.00 C ATOM 501 CD1 TYR A 182 8.566 -3.436 -6.820 1.00 0.00 C ATOM 502 CD2 TYR A 182 8.270 -1.217 -6.024 1.00 0.00 C ATOM 503 CE1 TYR A 182 8.981 -2.950 -8.039 1.00 0.00 C ATOM 504 CE2 TYR A 182 8.693 -0.721 -7.244 1.00 0.00 C ATOM 505 CZ TYR A 182 9.046 -1.598 -8.246 1.00 0.00 C ATOM 506 OH TYR A 182 9.453 -1.115 -9.469 1.00 0.00 O ATOM 0 H TYR A 182 7.105 -4.460 -2.569 1.00 0.00 H new ATOM 0 HA TYR A 182 9.445 -4.354 -4.185 1.00 0.00 H new ATOM 0 HB2 TYR A 182 6.954 -3.890 -4.686 1.00 0.00 H new ATOM 0 HB3 TYR A 182 7.217 -2.330 -3.932 1.00 0.00 H new ATOM 0 HD1 TYR A 182 8.522 -4.503 -6.662 1.00 0.00 H new ATOM 0 HD2 TYR A 182 7.987 -0.530 -5.240 1.00 0.00 H new ATOM 0 HE1 TYR A 182 9.255 -3.633 -8.830 1.00 0.00 H new ATOM 0 HE2 TYR A 182 8.746 0.345 -7.410 1.00 0.00 H new ATOM 0 HH TYR A 182 9.444 -0.135 -9.453 1.00 0.00 H new ATOM 516 N ALA A 183 8.980 -2.017 -1.888 1.00 0.00 N ATOM 517 CA ALA A 183 9.629 -0.975 -1.096 1.00 0.00 C ATOM 518 C ALA A 183 10.801 -1.522 -0.298 1.00 0.00 C ATOM 519 O ALA A 183 11.831 -0.856 -0.152 1.00 0.00 O ATOM 520 CB ALA A 183 8.623 -0.308 -0.166 1.00 0.00 C ATOM 0 H ALA A 183 8.010 -2.190 -1.623 1.00 0.00 H new ATOM 0 HA ALA A 183 10.019 -0.231 -1.791 1.00 0.00 H new ATOM 0 HB1 ALA A 183 9.123 0.466 0.417 1.00 0.00 H new ATOM 0 HB2 ALA A 183 7.824 0.142 -0.756 1.00 0.00 H new ATOM 0 HB3 ALA A 183 8.201 -1.053 0.508 1.00 0.00 H new ATOM 526 N GLU A 184 10.649 -2.722 0.199 1.00 0.00 N ATOM 527 CA GLU A 184 11.671 -3.342 0.995 1.00 0.00 C ATOM 528 C GLU A 184 12.864 -3.748 0.149 1.00 0.00 C ATOM 529 O GLU A 184 14.018 -3.554 0.554 1.00 0.00 O ATOM 530 CB GLU A 184 11.099 -4.526 1.786 1.00 0.00 C ATOM 531 CG GLU A 184 12.091 -5.189 2.729 1.00 0.00 C ATOM 532 CD GLU A 184 11.416 -6.043 3.771 1.00 0.00 C ATOM 533 OE1 GLU A 184 10.785 -5.462 4.705 1.00 0.00 O ATOM 534 OE2 GLU A 184 11.522 -7.284 3.707 1.00 0.00 O ATOM 0 H GLU A 184 9.815 -3.294 0.063 1.00 0.00 H new ATOM 0 HA GLU A 184 12.032 -2.608 1.716 1.00 0.00 H new ATOM 0 HB2 GLU A 184 10.242 -4.181 2.364 1.00 0.00 H new ATOM 0 HB3 GLU A 184 10.730 -5.273 1.083 1.00 0.00 H new ATOM 0 HG2 GLU A 184 12.781 -5.804 2.151 1.00 0.00 H new ATOM 0 HG3 GLU A 184 12.686 -4.421 3.223 1.00 0.00 H new