USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 130 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 24 GLN : amide:sc=-0.00505 X(o=-0.005,f=0) USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.566 F(o=-2.1!,f=-0.57) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.763 2.089 12.805 1.00 0.00 N ATOM 303 CA ALA A 23 -38.051 1.489 13.921 1.00 0.00 C ATOM 304 C ALA A 23 -36.611 1.188 13.498 1.00 0.00 C ATOM 305 O ALA A 23 -35.901 0.454 14.183 1.00 0.00 O ATOM 306 CB ALA A 23 -38.795 0.237 14.389 1.00 0.00 C ATOM 0 HA ALA A 23 -38.010 2.178 14.765 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.260 -0.212 15.226 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.802 0.509 14.706 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.854 -0.479 13.569 1.00 0.00 H new ATOM 312 N GLN A 24 -36.225 1.771 12.373 1.00 0.00 N ATOM 313 CA GLN A 24 -34.883 1.574 11.851 1.00 0.00 C ATOM 314 C GLN A 24 -33.936 2.639 12.406 1.00 0.00 C ATOM 315 O GLN A 24 -32.742 2.628 12.111 1.00 0.00 O ATOM 316 CB GLN A 24 -34.883 1.584 10.321 1.00 0.00 C ATOM 317 CG GLN A 24 -33.972 0.488 9.765 1.00 0.00 C ATOM 318 CD GLN A 24 -34.771 -0.775 9.438 1.00 0.00 C ATOM 319 OE1 GLN A 24 -35.520 -0.835 8.476 1.00 0.00 O ATOM 320 NE2 GLN A 24 -34.571 -1.778 10.288 1.00 0.00 N ATOM 0 H GLN A 24 -36.818 2.380 11.808 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.528 0.596 12.175 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.899 1.439 9.953 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -34.549 2.557 9.960 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.470 0.848 8.867 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -33.195 0.253 10.492 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -33.930 -1.661 11.073 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -35.058 -2.664 10.155 1.00 0.00 H new ATOM 329 N ALA A 25 -34.504 3.534 13.201 1.00 0.00 N ATOM 330 CA ALA A 25 -33.725 4.604 13.801 1.00 0.00 C ATOM 331 C ALA A 25 -32.635 3.999 14.689 1.00 0.00 C ATOM 332 O ALA A 25 -31.642 4.658 14.993 1.00 0.00 O ATOM 333 CB ALA A 25 -34.655 5.540 14.576 1.00 0.00 C ATOM 0 H ALA A 25 -35.495 3.540 13.444 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.232 5.198 13.031 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.071 6.343 15.026 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.392 5.966 13.895 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.165 4.979 15.359 1.00 0.00 H new ATOM 339 N ARG A 26 -32.858 2.753 15.079 1.00 0.00 N ATOM 340 CA ARG A 26 -31.907 2.052 15.925 1.00 0.00 C ATOM 341 C ARG A 26 -30.653 1.689 15.127 1.00 0.00 C ATOM 342 O ARG A 26 -29.555 1.636 15.679 1.00 0.00 O ATOM 343 CB ARG A 26 -32.521 0.777 16.505 1.00 0.00 C ATOM 344 CG ARG A 26 -32.423 0.766 18.032 1.00 0.00 C ATOM 345 CD ARG A 26 -31.089 0.175 18.492 1.00 0.00 C ATOM 346 NE ARG A 26 -31.191 -0.268 19.900 1.00 0.00 N ATOM 347 CZ ARG A 26 -30.127 -0.512 20.695 1.00 0.00 C ATOM 348 NH1 ARG A 26 -28.871 -0.358 20.226 1.00 0.00 N ATOM 349 NH2 ARG A 26 -30.334 -0.904 21.939 1.00 0.00 N ATOM 0 H ARG A 26 -33.683 2.210 14.825 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.639 2.718 16.745 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.566 0.703 16.204 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.009 -0.095 16.098 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -32.526 1.782 18.414 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -33.245 0.184 18.448 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -30.816 -0.667 17.856 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -30.299 0.919 18.392 1.00 0.00 H new ATOM 0 HE ARG A 26 -32.123 -0.397 20.295 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -28.719 -0.055 19.264 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -28.073 -0.545 20.834 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -31.286 -1.018 22.286 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -29.542 -1.093 22.553 1.00 0.00 H new ATOM 362 N ALA A 27 -30.858 1.449 13.840 1.00 0.00 N ATOM 363 CA ALA A 27 -29.758 1.093 12.960 1.00 0.00 C ATOM 364 C ALA A 27 -28.857 2.312 12.758 1.00 0.00 C ATOM 365 O ALA A 27 -27.650 2.172 12.567 1.00 0.00 O ATOM 366 CB ALA A 27 -30.313 0.552 11.641 1.00 0.00 C ATOM 0 H ALA A 27 -31.770 1.494 13.386 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.151 0.305 13.405 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.488 0.285 10.981 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.921 -0.331 11.837 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.926 1.316 11.164 1.00 0.00 H new ATOM 372 N ARG A 28 -29.478 3.482 12.806 1.00 0.00 N ATOM 373 CA ARG A 28 -28.748 4.725 12.630 1.00 0.00 C ATOM 374 C ARG A 28 -27.703 4.888 13.736 1.00 0.00 C ATOM 375 O ARG A 28 -26.651 5.488 13.518 1.00 0.00 O ATOM 376 CB ARG A 28 -29.694 5.928 12.651 1.00 0.00 C ATOM 377 CG ARG A 28 -29.262 6.982 11.630 1.00 0.00 C ATOM 378 CD ARG A 28 -29.851 8.352 11.974 1.00 0.00 C ATOM 379 NE ARG A 28 -28.768 9.291 12.341 1.00 0.00 N ATOM 380 CZ ARG A 28 -28.000 9.947 11.446 1.00 0.00 C ATOM 381 NH1 ARG A 28 -28.190 9.772 10.121 1.00 0.00 N ATOM 382 NH2 ARG A 28 -27.059 10.763 11.885 1.00 0.00 N ATOM 0 H ARG A 28 -30.479 3.595 12.964 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.253 4.684 11.660 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.710 5.600 12.433 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.708 6.367 13.649 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.174 7.046 11.606 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -29.586 6.683 10.633 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -30.408 8.742 11.122 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -30.556 8.257 12.800 1.00 0.00 H new ATOM 0 HE ARG A 28 -28.591 9.453 13.332 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -28.919 9.140 9.789 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -27.605 10.272 9.451 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -26.921 10.890 12.888 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.470 11.266 11.221 1.00 0.00 H new ATOM 395 N GLU A 29 -28.028 4.342 14.898 1.00 0.00 N ATOM 396 CA GLU A 29 -27.131 4.419 16.038 1.00 0.00 C ATOM 397 C GLU A 29 -26.044 3.348 15.931 1.00 0.00 C ATOM 398 O GLU A 29 -24.958 3.502 16.489 1.00 0.00 O ATOM 399 CB GLU A 29 -27.902 4.288 17.353 1.00 0.00 C ATOM 400 CG GLU A 29 -27.532 5.415 18.320 1.00 0.00 C ATOM 401 CD GLU A 29 -28.177 5.195 19.691 1.00 0.00 C ATOM 402 OE1 GLU A 29 -29.401 5.337 19.830 1.00 0.00 O ATOM 403 OE2 GLU A 29 -27.359 4.863 20.631 1.00 0.00 O ATOM 0 H GLU A 29 -28.901 3.844 15.075 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.652 5.398 16.032 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.973 4.311 17.154 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.684 3.324 17.812 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -26.449 5.466 18.428 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -27.857 6.372 17.911 1.00 0.00 H new ATOM 411 N ARG A 30 -26.373 2.286 15.211 1.00 0.00 N ATOM 412 CA ARG A 30 -25.438 1.190 15.024 1.00 0.00 C ATOM 413 C ARG A 30 -24.585 1.426 13.775 1.00 0.00 C ATOM 414 O ARG A 30 -23.445 0.971 13.703 1.00 0.00 O ATOM 415 CB ARG A 30 -26.174 -0.144 14.884 1.00 0.00 C ATOM 416 CG ARG A 30 -26.250 -0.871 16.229 1.00 0.00 C ATOM 417 CD ARG A 30 -25.344 -2.104 16.237 1.00 0.00 C ATOM 418 NE ARG A 30 -25.957 -3.177 17.051 1.00 0.00 N ATOM 419 CZ ARG A 30 -25.354 -4.352 17.332 1.00 0.00 C ATOM 420 NH1 ARG A 30 -24.115 -4.615 16.866 1.00 0.00 N ATOM 421 NH2 ARG A 30 -25.995 -5.240 18.070 1.00 0.00 N ATOM 0 H ARG A 30 -27.274 2.161 14.750 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.797 1.149 15.904 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.180 0.030 14.503 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.661 -0.772 14.155 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.955 -0.193 17.030 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.279 -1.170 16.427 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -25.185 -2.455 15.217 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -24.365 -1.844 16.641 1.00 0.00 H new ATOM 0 HE ARG A 30 -26.894 -3.019 17.423 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -23.627 -3.924 16.297 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -23.667 -5.505 17.083 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -26.931 -5.033 18.418 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -25.554 -6.133 18.292 1.00 0.00 H new ATOM 434 N GLU A 31 -25.171 2.139 12.824 1.00 0.00 N ATOM 435 CA GLU A 31 -24.479 2.442 11.583 1.00 0.00 C ATOM 436 C GLU A 31 -23.297 3.376 11.848 1.00 0.00 C ATOM 437 O GLU A 31 -22.351 3.424 11.063 1.00 0.00 O ATOM 438 CB GLU A 31 -25.437 3.047 10.555 1.00 0.00 C ATOM 439 CG GLU A 31 -24.778 3.135 9.177 1.00 0.00 C ATOM 440 CD GLU A 31 -25.704 3.819 8.169 1.00 0.00 C ATOM 441 OE1 GLU A 31 -26.934 3.749 8.311 1.00 0.00 O ATOM 442 OE2 GLU A 31 -25.104 4.440 7.211 1.00 0.00 O ATOM 0 H GLU A 31 -26.117 2.515 12.888 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.094 1.511 11.168 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.340 2.439 10.492 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -25.744 4.041 10.880 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -23.843 3.690 9.252 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -24.527 2.134 8.825 1.00 0.00 H new ATOM 450 N ARG A 32 -23.390 4.095 12.957 1.00 0.00 N ATOM 451 CA ARG A 32 -22.340 5.025 13.336 1.00 0.00 C ATOM 452 C ARG A 32 -21.011 4.285 13.507 1.00 0.00 C ATOM 453 O ARG A 32 -19.945 4.860 13.294 1.00 0.00 O ATOM 454 CB ARG A 32 -22.686 5.746 14.640 1.00 0.00 C ATOM 455 CG ARG A 32 -22.198 7.196 14.612 1.00 0.00 C ATOM 456 CD ARG A 32 -23.216 8.103 13.917 1.00 0.00 C ATOM 457 NE ARG A 32 -22.571 9.373 13.515 1.00 0.00 N ATOM 458 CZ ARG A 32 -21.758 9.503 12.445 1.00 0.00 C ATOM 459 NH1 ARG A 32 -21.483 8.440 11.660 1.00 0.00 N ATOM 460 NH2 ARG A 32 -21.235 10.685 12.179 1.00 0.00 N ATOM 0 H ARG A 32 -24.176 4.052 13.605 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.249 5.764 12.540 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.765 5.725 14.796 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.232 5.222 15.481 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.029 7.546 15.630 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -21.241 7.252 14.093 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -23.625 7.600 13.041 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.052 8.306 14.587 1.00 0.00 H new ATOM 0 HE ARG A 32 -22.752 10.202 14.082 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -21.890 7.530 11.873 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -20.868 8.547 10.854 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -21.447 11.483 12.778 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -20.619 10.801 11.375 1.00 0.00 H new ATOM 473 N LEU A 33 -21.120 3.021 13.889 1.00 0.00 N ATOM 474 CA LEU A 33 -19.940 2.197 14.091 1.00 0.00 C ATOM 475 C LEU A 33 -19.578 1.502 12.777 1.00 0.00 C ATOM 476 O LEU A 33 -18.482 0.960 12.640 1.00 0.00 O ATOM 477 CB LEU A 33 -20.155 1.231 15.258 1.00 0.00 C ATOM 478 CG LEU A 33 -19.095 1.264 16.361 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.730 1.540 17.725 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.267 -0.023 16.364 1.00 0.00 C ATOM 0 H LEU A 33 -22.006 2.548 14.064 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.087 2.815 14.371 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.125 1.445 15.707 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.205 0.217 14.860 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.411 2.087 16.153 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -18.954 1.558 18.491 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.239 2.504 17.701 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.450 0.755 17.957 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -17.521 0.026 17.157 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -18.923 -0.877 16.535 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -17.767 -0.136 15.402 1.00 0.00 H new ATOM 492 N ALA A 34 -20.518 1.542 11.845 1.00 0.00 N ATOM 493 CA ALA A 34 -20.311 0.924 10.546 1.00 0.00 C ATOM 494 C ALA A 34 -19.516 1.878 9.653 1.00 0.00 C ATOM 495 O ALA A 34 -19.299 1.595 8.475 1.00 0.00 O ATOM 496 CB ALA A 34 -21.663 0.546 9.939 1.00 0.00 C ATOM 0 H ALA A 34 -21.425 1.993 11.963 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.731 0.006 10.645 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.508 0.083 8.965 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.174 -0.156 10.598 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.272 1.442 9.821 1.00 0.00 H new ATOM 502 N HIS A 35 -19.103 2.988 10.246 1.00 0.00 N ATOM 503 CA HIS A 35 -18.337 3.985 9.519 1.00 0.00 C ATOM 504 C HIS A 35 -16.843 3.685 9.656 1.00 0.00 C ATOM 505 O HIS A 35 -16.023 4.263 8.944 1.00 0.00 O ATOM 506 CB HIS A 35 -18.704 5.396 9.982 1.00 0.00 C ATOM 507 CG HIS A 35 -17.853 5.910 11.119 1.00 0.00 C ATOM 508 ND1 HIS A 35 -17.234 5.247 12.139 1.00 0.00 N flip ATOM 509 CD2 HIS A 35 -17.564 7.252 11.293 1.00 0.00 C flip ATOM 510 CE1 HIS A 35 -16.600 6.137 12.893 1.00 0.00 C flip ATOM 511 NE2 HIS A 35 -16.804 7.380 12.370 1.00 0.00 N flip ATOM 0 H HIS A 35 -19.285 3.219 11.223 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.585 3.938 8.459 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -18.615 6.079 9.137 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -19.749 5.406 10.291 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -17.901 8.058 10.658 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -16.018 5.914 13.775 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -16.436 8.255 12.743 1.00 0.00 H new ATOM 519 N SER A 36 -16.536 2.783 10.576 1.00 0.00 N ATOM 520 CA SER A 36 -15.155 2.399 10.816 1.00 0.00 C ATOM 521 C SER A 36 -14.777 1.218 9.920 1.00 0.00 C ATOM 522 O SER A 36 -13.596 0.967 9.684 1.00 0.00 O ATOM 523 CB SER A 36 -14.929 2.043 12.287 1.00 0.00 C ATOM 524 OG SER A 36 -14.416 3.146 13.030 1.00 0.00 O ATOM 0 H SER A 36 -17.220 2.307 11.164 1.00 0.00 H new ATOM 0 HA SER A 36 -14.517 3.249 10.574 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.869 1.714 12.729 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.235 1.206 12.355 1.00 0.00 H new ATOM 0 HG SER A 36 -14.287 2.879 13.964 1.00 0.00 H new ATOM 530 N ARG A 37 -15.801 0.525 9.445 1.00 0.00 N ATOM 531 CA ARG A 37 -15.591 -0.624 8.581 1.00 0.00 C ATOM 532 C ARG A 37 -15.561 -0.187 7.115 1.00 0.00 C ATOM 533 O ARG A 37 -15.614 -1.022 6.213 1.00 0.00 O ATOM 534 CB ARG A 37 -16.694 -1.667 8.772 1.00 0.00 C ATOM 535 CG ARG A 37 -16.112 -3.082 8.801 1.00 0.00 C ATOM 536 CD ARG A 37 -17.225 -4.131 8.853 1.00 0.00 C ATOM 537 NE ARG A 37 -17.369 -4.646 10.233 1.00 0.00 N ATOM 538 CZ ARG A 37 -18.165 -4.088 11.170 1.00 0.00 C ATOM 539 NH1 ARG A 37 -18.895 -2.989 10.883 1.00 0.00 N ATOM 540 NH2 ARG A 37 -18.218 -4.632 12.371 1.00 0.00 N ATOM 0 H ARG A 37 -16.779 0.737 9.642 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.634 -1.071 8.851 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.228 -1.471 9.702 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.421 -1.585 7.964 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.496 -3.244 7.917 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.461 -3.194 9.668 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -18.166 -3.693 8.519 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.996 -4.951 8.172 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.833 -5.474 10.492 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -18.848 -2.574 9.952 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -19.494 -2.574 11.597 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.663 -5.462 12.580 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.814 -4.223 13.090 1.00 0.00 H new ATOM 553 N ALA A 38 -15.477 1.122 6.923 1.00 0.00 N ATOM 554 CA ALA A 38 -15.440 1.680 5.582 1.00 0.00 C ATOM 555 C ALA A 38 -14.030 1.524 5.008 1.00 0.00 C ATOM 556 O ALA A 38 -13.861 1.035 3.892 1.00 0.00 O ATOM 557 CB ALA A 38 -15.893 3.140 5.624 1.00 0.00 C ATOM 0 H ALA A 38 -15.434 1.811 7.673 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.125 1.145 4.925 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.865 3.559 4.618 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.910 3.194 6.012 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.227 3.709 6.272 1.00 0.00 H new