USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=1 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= -0.217 K(o=-0.22,f=-0.95) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.646 1.748 13.030 1.00 0.00 N ATOM 303 CA ALA A 23 -37.978 0.848 13.955 1.00 0.00 C ATOM 304 C ALA A 23 -36.526 0.656 13.513 1.00 0.00 C ATOM 305 O ALA A 23 -35.743 0.008 14.206 1.00 0.00 O ATOM 306 CB ALA A 23 -38.746 -0.473 14.026 1.00 0.00 C ATOM 0 HA ALA A 23 -37.964 1.271 14.960 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.245 -1.148 14.720 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.762 -0.285 14.373 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.779 -0.928 13.036 1.00 0.00 H new ATOM 312 N GLN A 24 -36.210 1.230 12.362 1.00 0.00 N ATOM 313 CA GLN A 24 -34.866 1.130 11.819 1.00 0.00 C ATOM 314 C GLN A 24 -33.990 2.262 12.359 1.00 0.00 C ATOM 315 O GLN A 24 -32.803 2.339 12.043 1.00 0.00 O ATOM 316 CB GLN A 24 -34.890 1.137 10.290 1.00 0.00 C ATOM 317 CG GLN A 24 -33.939 0.082 9.721 1.00 0.00 C ATOM 318 CD GLN A 24 -34.703 -0.957 8.897 1.00 0.00 C ATOM 319 OE1 GLN A 24 -35.714 -0.672 8.275 1.00 0.00 O ATOM 320 NE2 GLN A 24 -34.165 -2.173 8.927 1.00 0.00 N ATOM 0 H GLN A 24 -36.862 1.766 11.790 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.436 0.180 12.138 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.904 0.945 9.938 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -34.606 2.123 9.923 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.186 0.564 9.097 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -33.409 -0.412 10.535 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -33.317 -2.342 9.468 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -34.600 -2.936 8.409 1.00 0.00 H new ATOM 329 N ALA A 25 -34.608 3.113 13.165 1.00 0.00 N ATOM 330 CA ALA A 25 -33.899 4.237 13.752 1.00 0.00 C ATOM 331 C ALA A 25 -32.763 3.715 14.634 1.00 0.00 C ATOM 332 O ALA A 25 -31.822 4.446 14.937 1.00 0.00 O ATOM 333 CB ALA A 25 -34.885 5.113 14.529 1.00 0.00 C ATOM 0 H ALA A 25 -35.592 3.047 13.425 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.453 4.857 12.974 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.353 5.956 14.970 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.655 5.483 13.852 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.350 4.524 15.320 1.00 0.00 H new ATOM 339 N ARG A 26 -32.889 2.454 15.020 1.00 0.00 N ATOM 340 CA ARG A 26 -31.884 1.825 15.860 1.00 0.00 C ATOM 341 C ARG A 26 -30.630 1.510 15.043 1.00 0.00 C ATOM 342 O ARG A 26 -29.526 1.469 15.584 1.00 0.00 O ATOM 343 CB ARG A 26 -32.417 0.532 16.482 1.00 0.00 C ATOM 344 CG ARG A 26 -32.151 0.498 17.988 1.00 0.00 C ATOM 345 CD ARG A 26 -33.441 0.728 18.778 1.00 0.00 C ATOM 346 NE ARG A 26 -33.260 1.848 19.728 1.00 0.00 N ATOM 347 CZ ARG A 26 -33.280 3.151 19.375 1.00 0.00 C ATOM 348 NH1 ARG A 26 -33.475 3.509 18.088 1.00 0.00 N ATOM 349 NH2 ARG A 26 -33.107 4.069 20.307 1.00 0.00 N ATOM 0 H ARG A 26 -33.672 1.851 14.767 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.635 2.524 16.659 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.488 0.449 16.296 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -31.944 -0.327 16.006 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.719 -0.464 18.263 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -31.419 1.263 18.249 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -34.261 0.949 18.095 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -33.712 -0.178 19.319 1.00 0.00 H new ATOM 0 HE ARG A 26 -33.111 1.621 20.711 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -33.609 2.793 17.374 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -33.489 4.496 17.830 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -32.961 3.790 21.277 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -33.119 5.058 20.057 1.00 0.00 H new ATOM 362 N ALA A 27 -30.841 1.296 13.752 1.00 0.00 N ATOM 363 CA ALA A 27 -29.741 0.986 12.855 1.00 0.00 C ATOM 364 C ALA A 27 -28.930 2.257 12.592 1.00 0.00 C ATOM 365 O ALA A 27 -27.730 2.188 12.332 1.00 0.00 O ATOM 366 CB ALA A 27 -30.290 0.369 11.568 1.00 0.00 C ATOM 0 H ALA A 27 -31.758 1.331 13.306 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.071 0.255 13.307 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.465 0.136 10.895 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.833 -0.546 11.806 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.964 1.076 11.084 1.00 0.00 H new ATOM 372 N ARG A 28 -29.618 3.386 12.670 1.00 0.00 N ATOM 373 CA ARG A 28 -28.976 4.670 12.444 1.00 0.00 C ATOM 374 C ARG A 28 -27.912 4.928 13.513 1.00 0.00 C ATOM 375 O ARG A 28 -26.889 5.553 13.238 1.00 0.00 O ATOM 376 CB ARG A 28 -29.998 5.809 12.467 1.00 0.00 C ATOM 377 CG ARG A 28 -29.764 6.780 11.309 1.00 0.00 C ATOM 378 CD ARG A 28 -29.131 8.082 11.804 1.00 0.00 C ATOM 379 NE ARG A 28 -28.062 8.510 10.874 1.00 0.00 N ATOM 380 CZ ARG A 28 -27.159 9.474 11.153 1.00 0.00 C ATOM 381 NH1 ARG A 28 -27.189 10.119 12.338 1.00 0.00 N ATOM 382 NH2 ARG A 28 -26.247 9.777 10.248 1.00 0.00 N ATOM 0 H ARG A 28 -30.613 3.439 12.886 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.507 4.637 11.460 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -31.006 5.399 12.404 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.930 6.344 13.414 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -29.116 6.316 10.566 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.711 6.997 10.815 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.891 8.860 11.880 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -28.720 7.939 12.803 1.00 0.00 H new ATOM 0 HE ARG A 28 -28.004 8.048 9.966 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.898 9.879 13.031 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.503 10.846 12.540 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -26.232 9.285 9.354 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.557 10.503 10.442 1.00 0.00 H new ATOM 395 N GLU A 29 -28.190 4.432 14.710 1.00 0.00 N ATOM 396 CA GLU A 29 -27.269 4.601 15.822 1.00 0.00 C ATOM 397 C GLU A 29 -26.146 3.565 15.742 1.00 0.00 C ATOM 398 O GLU A 29 -25.063 3.775 16.286 1.00 0.00 O ATOM 399 CB GLU A 29 -28.004 4.511 17.160 1.00 0.00 C ATOM 400 CG GLU A 29 -28.491 3.084 17.424 1.00 0.00 C ATOM 401 CD GLU A 29 -28.303 2.704 18.894 1.00 0.00 C ATOM 402 OE1 GLU A 29 -29.183 2.979 19.723 1.00 0.00 O ATOM 403 OE2 GLU A 29 -27.196 2.100 19.164 1.00 0.00 O ATOM 0 H GLU A 29 -29.039 3.913 14.934 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.826 5.595 15.755 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -27.341 4.827 17.965 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -28.853 5.194 17.159 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -29.544 2.999 17.155 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -27.943 2.386 16.791 1.00 0.00 H new ATOM 411 N ARG A 30 -26.442 2.469 15.059 1.00 0.00 N ATOM 412 CA ARG A 30 -25.471 1.400 14.901 1.00 0.00 C ATOM 413 C ARG A 30 -24.640 1.621 13.636 1.00 0.00 C ATOM 414 O ARG A 30 -23.485 1.201 13.566 1.00 0.00 O ATOM 415 CB ARG A 30 -26.160 0.036 14.819 1.00 0.00 C ATOM 416 CG ARG A 30 -26.201 -0.642 16.190 1.00 0.00 C ATOM 417 CD ARG A 30 -25.226 -1.820 16.247 1.00 0.00 C ATOM 418 NE ARG A 30 -25.315 -2.486 17.566 1.00 0.00 N ATOM 419 CZ ARG A 30 -26.191 -3.470 17.860 1.00 0.00 C ATOM 420 NH1 ARG A 30 -27.063 -3.911 16.928 1.00 0.00 N ATOM 421 NH2 ARG A 30 -26.183 -3.994 19.071 1.00 0.00 N ATOM 0 H ARG A 30 -27.341 2.298 14.609 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.820 1.412 15.775 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.175 0.159 14.440 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.630 -0.601 14.110 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.949 0.081 16.965 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.212 -0.992 16.397 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -25.456 -2.532 15.454 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -24.208 -1.469 16.075 1.00 0.00 H new ATOM 0 HE ARG A 30 -24.674 -2.182 18.299 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -27.063 -3.500 15.994 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -27.722 -4.655 17.158 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -25.521 -3.655 19.769 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -26.839 -4.738 19.309 1.00 0.00 H new ATOM 434 N GLU A 31 -25.259 2.279 12.667 1.00 0.00 N ATOM 435 CA GLU A 31 -24.591 2.560 11.408 1.00 0.00 C ATOM 436 C GLU A 31 -23.415 3.513 11.633 1.00 0.00 C ATOM 437 O GLU A 31 -22.442 3.493 10.880 1.00 0.00 O ATOM 438 CB GLU A 31 -25.571 3.132 10.382 1.00 0.00 C ATOM 439 CG GLU A 31 -26.253 2.013 9.592 1.00 0.00 C ATOM 440 CD GLU A 31 -25.635 1.871 8.199 1.00 0.00 C ATOM 441 OE1 GLU A 31 -26.310 2.134 7.192 1.00 0.00 O ATOM 442 OE2 GLU A 31 -24.408 1.473 8.184 1.00 0.00 O ATOM 0 H GLU A 31 -26.216 2.626 12.729 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.204 1.623 11.008 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.324 3.735 10.890 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -25.041 3.794 9.698 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -26.159 1.071 10.133 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -27.319 2.224 9.501 1.00 0.00 H new ATOM 450 N ARG A 32 -23.543 4.325 12.672 1.00 0.00 N ATOM 451 CA ARG A 32 -22.503 5.283 13.005 1.00 0.00 C ATOM 452 C ARG A 32 -21.183 4.560 13.280 1.00 0.00 C ATOM 453 O ARG A 32 -20.108 5.106 13.035 1.00 0.00 O ATOM 454 CB ARG A 32 -22.889 6.110 14.233 1.00 0.00 C ATOM 455 CG ARG A 32 -22.337 7.533 14.131 1.00 0.00 C ATOM 456 CD ARG A 32 -23.357 8.472 13.484 1.00 0.00 C ATOM 457 NE ARG A 32 -23.108 9.866 13.916 1.00 0.00 N ATOM 458 CZ ARG A 32 -22.245 10.705 13.305 1.00 0.00 C ATOM 459 NH1 ARG A 32 -21.540 10.298 12.228 1.00 0.00 N ATOM 460 NH2 ARG A 32 -22.101 11.930 13.776 1.00 0.00 N ATOM 0 H ARG A 32 -24.351 4.339 13.294 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.384 5.952 12.153 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.974 6.143 14.327 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.505 5.631 15.134 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.080 7.899 15.125 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -21.418 7.529 13.545 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -23.291 8.402 12.398 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.367 8.172 13.762 1.00 0.00 H new ATOM 0 HE ARG A 32 -23.621 10.214 14.726 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -21.657 9.350 11.870 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -20.890 10.938 11.772 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -22.638 12.230 14.590 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -21.453 12.577 13.326 1.00 0.00 H new ATOM 473 N LEU A 33 -21.307 3.342 13.787 1.00 0.00 N ATOM 474 CA LEU A 33 -20.137 2.538 14.098 1.00 0.00 C ATOM 475 C LEU A 33 -19.754 1.706 12.873 1.00 0.00 C ATOM 476 O LEU A 33 -18.660 1.148 12.814 1.00 0.00 O ATOM 477 CB LEU A 33 -20.380 1.703 15.357 1.00 0.00 C ATOM 478 CG LEU A 33 -19.340 1.848 16.469 1.00 0.00 C ATOM 479 CD1 LEU A 33 -20.011 2.143 17.812 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.435 0.616 16.538 1.00 0.00 C ATOM 0 H LEU A 33 -22.200 2.892 13.990 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.285 3.178 14.327 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.356 1.969 15.763 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.430 0.653 15.068 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.704 2.701 16.233 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -19.249 2.241 18.585 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.577 3.072 17.740 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.685 1.326 18.069 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -17.705 0.745 17.337 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -19.039 -0.269 16.738 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -17.915 0.493 15.588 1.00 0.00 H new ATOM 492 N ALA A 34 -20.677 1.649 11.924 1.00 0.00 N ATOM 493 CA ALA A 34 -20.450 0.895 10.703 1.00 0.00 C ATOM 494 C ALA A 34 -19.634 1.745 9.727 1.00 0.00 C ATOM 495 O ALA A 34 -19.398 1.337 8.591 1.00 0.00 O ATOM 496 CB ALA A 34 -21.794 0.460 10.114 1.00 0.00 C ATOM 0 H ALA A 34 -21.584 2.113 11.976 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.877 -0.009 10.911 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.624 -0.106 9.198 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.321 -0.166 10.834 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.395 1.341 9.890 1.00 0.00 H new ATOM 502 N HIS A 35 -19.225 2.910 10.207 1.00 0.00 N ATOM 503 CA HIS A 35 -18.440 3.821 9.391 1.00 0.00 C ATOM 504 C HIS A 35 -16.951 3.532 9.588 1.00 0.00 C ATOM 505 O HIS A 35 -16.114 4.026 8.834 1.00 0.00 O ATOM 506 CB HIS A 35 -18.807 5.276 9.695 1.00 0.00 C ATOM 507 CG HIS A 35 -19.651 5.932 8.628 1.00 0.00 C ATOM 508 ND1 HIS A 35 -20.940 5.522 8.335 1.00 0.00 N ATOM 509 CD2 HIS A 35 -19.377 6.972 7.790 1.00 0.00 C ATOM 510 CE1 HIS A 35 -21.411 6.288 7.362 1.00 0.00 C ATOM 511 NE2 HIS A 35 -20.441 7.185 7.025 1.00 0.00 N ATOM 0 H HIS A 35 -19.422 3.244 11.150 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.670 3.662 8.337 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.344 5.314 10.643 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.891 5.852 9.824 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -18.452 7.528 7.755 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -22.391 6.215 6.914 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -20.520 7.902 6.304 1.00 0.00 H new ATOM 519 N SER A 36 -16.665 2.732 10.604 1.00 0.00 N ATOM 520 CA SER A 36 -15.291 2.371 10.909 1.00 0.00 C ATOM 521 C SER A 36 -14.904 1.099 10.152 1.00 0.00 C ATOM 522 O SER A 36 -13.721 0.819 9.966 1.00 0.00 O ATOM 523 CB SER A 36 -15.095 2.174 12.414 1.00 0.00 C ATOM 524 OG SER A 36 -14.599 3.350 13.046 1.00 0.00 O ATOM 0 H SER A 36 -17.362 2.323 11.227 1.00 0.00 H new ATOM 0 HA SER A 36 -14.643 3.187 10.589 1.00 0.00 H new ATOM 0 HB2 SER A 36 -16.044 1.891 12.869 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.401 1.351 12.585 1.00 0.00 H new ATOM 0 HG SER A 36 -14.489 3.184 14.006 1.00 0.00 H new ATOM 530 N ARG A 37 -15.924 0.362 9.737 1.00 0.00 N ATOM 531 CA ARG A 37 -15.705 -0.873 9.004 1.00 0.00 C ATOM 532 C ARG A 37 -15.648 -0.596 7.500 1.00 0.00 C ATOM 533 O ARG A 37 -15.690 -1.522 6.693 1.00 0.00 O ATOM 534 CB ARG A 37 -16.817 -1.886 9.287 1.00 0.00 C ATOM 535 CG ARG A 37 -16.243 -3.291 9.481 1.00 0.00 C ATOM 536 CD ARG A 37 -16.038 -3.989 8.135 1.00 0.00 C ATOM 537 NE ARG A 37 -15.722 -5.419 8.351 1.00 0.00 N ATOM 538 CZ ARG A 37 -15.936 -6.388 7.435 1.00 0.00 C ATOM 539 NH1 ARG A 37 -16.469 -6.087 6.231 1.00 0.00 N ATOM 540 NH2 ARG A 37 -15.617 -7.633 7.734 1.00 0.00 N ATOM 0 H ARG A 37 -16.904 0.597 9.895 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.755 -1.291 9.336 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.367 -1.588 10.180 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.528 -1.891 8.461 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.293 -3.230 10.012 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -16.917 -3.881 10.102 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.937 -3.894 7.526 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.229 -3.508 7.586 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.317 -5.689 9.247 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.713 -5.122 6.008 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.627 -6.825 5.545 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.215 -7.852 8.646 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.772 -8.377 7.053 1.00 0.00 H new ATOM 553 N ALA A 38 -15.554 0.684 7.170 1.00 0.00 N ATOM 554 CA ALA A 38 -15.491 1.095 5.778 1.00 0.00 C ATOM 555 C ALA A 38 -14.201 0.562 5.152 1.00 0.00 C ATOM 556 O ALA A 38 -14.243 -0.191 4.180 1.00 0.00 O ATOM 557 CB ALA A 38 -15.595 2.619 5.690 1.00 0.00 C ATOM 0 H ALA A 38 -15.520 1.450 7.843 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.327 0.678 5.217 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.548 2.927 4.646 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.541 2.945 6.122 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -14.770 3.072 6.240 1.00 0.00 H new