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= -0.776 K(o=-0.78,f=-2!) USER MOD Single : A 35 HIS : no HD1:sc= -0.448 X(o=-0.45,f=-0.21) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.728 1.436 12.981 1.00 0.00 N ATOM 303 CA ALA A 23 -37.931 1.081 14.143 1.00 0.00 C ATOM 304 C ALA A 23 -36.474 0.890 13.718 1.00 0.00 C ATOM 305 O ALA A 23 -35.678 0.311 14.456 1.00 0.00 O ATOM 306 CB ALA A 23 -38.515 -0.172 14.799 1.00 0.00 C ATOM 0 HA ALA A 23 -37.957 1.880 14.884 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -37.917 -0.439 15.671 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.541 0.024 15.109 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.503 -0.996 14.085 1.00 0.00 H new ATOM 312 N GLN A 24 -36.168 1.389 12.529 1.00 0.00 N ATOM 313 CA GLN A 24 -34.820 1.281 11.996 1.00 0.00 C ATOM 314 C GLN A 24 -33.944 2.413 12.536 1.00 0.00 C ATOM 315 O GLN A 24 -32.754 2.482 12.230 1.00 0.00 O ATOM 316 CB GLN A 24 -34.833 1.279 10.466 1.00 0.00 C ATOM 317 CG GLN A 24 -33.719 0.391 9.909 1.00 0.00 C ATOM 318 CD GLN A 24 -33.970 -1.081 10.246 1.00 0.00 C ATOM 319 OE1 GLN A 24 -33.666 -1.557 11.327 1.00 0.00 O ATOM 320 NE2 GLN A 24 -34.542 -1.771 9.263 1.00 0.00 N ATOM 0 H GLN A 24 -36.830 1.869 11.920 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.396 0.332 12.323 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.799 0.924 10.108 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -34.710 2.297 10.096 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.657 0.515 8.828 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -32.760 0.704 10.321 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -34.770 -1.310 8.382 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -34.752 -2.761 9.390 1.00 0.00 H new ATOM 329 N ALA A 25 -34.566 3.273 13.328 1.00 0.00 N ATOM 330 CA ALA A 25 -33.858 4.399 13.913 1.00 0.00 C ATOM 331 C ALA A 25 -32.720 3.879 14.793 1.00 0.00 C ATOM 332 O ALA A 25 -31.772 4.608 15.083 1.00 0.00 O ATOM 333 CB ALA A 25 -34.843 5.274 14.691 1.00 0.00 C ATOM 0 H ALA A 25 -35.553 3.213 13.579 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.415 5.020 13.134 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.312 6.118 15.130 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.615 5.642 14.015 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.305 4.685 15.483 1.00 0.00 H new ATOM 339 N ARG A 26 -32.850 2.623 15.193 1.00 0.00 N ATOM 340 CA ARG A 26 -31.845 1.997 16.034 1.00 0.00 C ATOM 341 C ARG A 26 -30.577 1.715 15.225 1.00 0.00 C ATOM 342 O ARG A 26 -29.473 1.740 15.766 1.00 0.00 O ATOM 343 CB ARG A 26 -32.363 0.686 16.630 1.00 0.00 C ATOM 344 CG ARG A 26 -32.164 0.656 18.146 1.00 0.00 C ATOM 345 CD ARG A 26 -33.327 -0.057 18.838 1.00 0.00 C ATOM 346 NE ARG A 26 -33.637 0.609 20.123 1.00 0.00 N ATOM 347 CZ ARG A 26 -32.798 0.639 21.181 1.00 0.00 C ATOM 348 NH1 ARG A 26 -31.590 0.040 21.116 1.00 0.00 N ATOM 349 NH2 ARG A 26 -33.178 1.263 22.281 1.00 0.00 N ATOM 0 H ARG A 26 -33.637 2.021 14.950 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.617 2.687 16.846 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.421 0.569 16.396 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -31.841 -0.156 16.175 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.229 0.149 18.384 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -32.080 1.674 18.525 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -34.206 -0.048 18.193 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -33.071 -1.102 19.013 1.00 0.00 H new ATOM 0 HE ARG A 26 -34.540 1.074 20.215 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -31.304 -0.440 20.263 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -30.963 0.068 21.920 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -34.093 1.713 22.322 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -32.557 1.295 23.089 1.00 0.00 H new ATOM 362 N ALA A 27 -30.778 1.454 13.942 1.00 0.00 N ATOM 363 CA ALA A 27 -29.665 1.167 13.053 1.00 0.00 C ATOM 364 C ALA A 27 -28.853 2.446 12.832 1.00 0.00 C ATOM 365 O ALA A 27 -27.642 2.388 12.628 1.00 0.00 O ATOM 366 CB ALA A 27 -30.195 0.579 11.744 1.00 0.00 C ATOM 0 H ALA A 27 -31.695 1.435 13.496 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.000 0.426 13.497 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.360 0.364 11.077 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.739 -0.342 11.953 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.864 1.296 11.268 1.00 0.00 H new ATOM 372 N ARG A 28 -29.554 3.569 12.879 1.00 0.00 N ATOM 373 CA ARG A 28 -28.914 4.859 12.686 1.00 0.00 C ATOM 374 C ARG A 28 -27.872 5.103 13.779 1.00 0.00 C ATOM 375 O ARG A 28 -26.868 5.774 13.546 1.00 0.00 O ATOM 376 CB ARG A 28 -29.941 5.992 12.707 1.00 0.00 C ATOM 377 CG ARG A 28 -29.623 7.041 11.640 1.00 0.00 C ATOM 378 CD ARG A 28 -30.199 8.406 12.023 1.00 0.00 C ATOM 379 NE ARG A 28 -30.326 9.258 10.819 1.00 0.00 N ATOM 380 CZ ARG A 28 -30.427 10.604 10.852 1.00 0.00 C ATOM 381 NH1 ARG A 28 -30.415 11.264 12.029 1.00 0.00 N ATOM 382 NH2 ARG A 28 -30.537 11.265 9.714 1.00 0.00 N ATOM 0 H ARG A 28 -30.559 3.612 13.048 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.426 4.845 11.711 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.938 5.586 12.537 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.951 6.461 13.691 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.543 7.121 11.514 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.034 6.725 10.681 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.174 8.279 12.493 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -29.552 8.890 12.755 1.00 0.00 H new ATOM 0 HE ARG A 28 -30.338 8.800 9.908 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -30.329 10.746 12.903 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -30.492 12.281 12.044 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -30.545 10.758 8.829 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -30.614 12.282 9.720 1.00 0.00 H new ATOM 395 N GLU A 29 -28.147 4.546 14.949 1.00 0.00 N ATOM 396 CA GLU A 29 -27.246 4.695 16.079 1.00 0.00 C ATOM 397 C GLU A 29 -26.088 3.701 15.969 1.00 0.00 C ATOM 398 O GLU A 29 -25.010 3.936 16.514 1.00 0.00 O ATOM 399 CB GLU A 29 -27.993 4.521 17.403 1.00 0.00 C ATOM 400 CG GLU A 29 -28.970 5.675 17.637 1.00 0.00 C ATOM 401 CD GLU A 29 -29.169 5.931 19.132 1.00 0.00 C ATOM 402 OE1 GLU A 29 -30.292 5.794 19.640 1.00 0.00 O ATOM 403 OE2 GLU A 29 -28.105 6.282 19.771 1.00 0.00 O ATOM 0 H GLU A 29 -28.981 3.991 15.139 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.836 5.705 16.061 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.536 3.576 17.397 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.278 4.473 18.224 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -28.593 6.578 17.157 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -29.929 5.444 17.173 1.00 0.00 H new ATOM 411 N ARG A 30 -26.349 2.612 15.261 1.00 0.00 N ATOM 412 CA ARG A 30 -25.342 1.582 15.073 1.00 0.00 C ATOM 413 C ARG A 30 -24.521 1.867 13.813 1.00 0.00 C ATOM 414 O ARG A 30 -23.353 1.490 13.731 1.00 0.00 O ATOM 415 CB ARG A 30 -25.984 0.199 14.952 1.00 0.00 C ATOM 416 CG ARG A 30 -25.999 -0.518 16.304 1.00 0.00 C ATOM 417 CD ARG A 30 -26.276 -2.013 16.128 1.00 0.00 C ATOM 418 NE ARG A 30 -27.367 -2.435 17.035 1.00 0.00 N ATOM 419 CZ ARG A 30 -27.194 -2.726 18.342 1.00 0.00 C ATOM 420 NH1 ARG A 30 -25.971 -2.643 18.907 1.00 0.00 N ATOM 421 NH2 ARG A 30 -28.240 -3.093 19.060 1.00 0.00 N ATOM 0 H ARG A 30 -27.244 2.421 14.810 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.690 1.592 15.947 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.003 0.298 14.578 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.434 -0.399 14.225 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.041 -0.378 16.805 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -26.761 -0.076 16.946 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -26.550 -2.221 15.094 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -25.373 -2.586 16.340 1.00 0.00 H new ATOM 0 HE ARG A 30 -28.308 -2.511 16.649 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -25.168 -2.359 18.346 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -25.850 -2.865 19.895 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -29.161 -3.153 18.626 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -28.127 -3.316 20.049 1.00 0.00 H new ATOM 434 N GLU A 31 -25.164 2.530 12.863 1.00 0.00 N ATOM 435 CA GLU A 31 -24.508 2.869 11.612 1.00 0.00 C ATOM 436 C GLU A 31 -23.250 3.698 11.880 1.00 0.00 C ATOM 437 O GLU A 31 -22.311 3.682 11.086 1.00 0.00 O ATOM 438 CB GLU A 31 -25.464 3.610 10.675 1.00 0.00 C ATOM 439 CG GLU A 31 -26.244 2.628 9.799 1.00 0.00 C ATOM 440 CD GLU A 31 -26.165 3.028 8.324 1.00 0.00 C ATOM 441 OE1 GLU A 31 -26.997 3.816 7.850 1.00 0.00 O ATOM 442 OE2 GLU A 31 -25.197 2.489 7.664 1.00 0.00 O ATOM 0 H GLU A 31 -26.133 2.841 12.935 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.211 1.944 11.117 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.159 4.212 11.260 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.901 4.297 10.044 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -25.844 1.622 9.929 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -27.286 2.600 10.117 1.00 0.00 H new ATOM 450 N ARG A 32 -23.273 4.403 13.002 1.00 0.00 N ATOM 451 CA ARG A 32 -22.146 5.236 13.384 1.00 0.00 C ATOM 452 C ARG A 32 -20.881 4.387 13.527 1.00 0.00 C ATOM 453 O ARG A 32 -19.774 4.871 13.297 1.00 0.00 O ATOM 454 CB ARG A 32 -22.418 5.958 14.706 1.00 0.00 C ATOM 455 CG ARG A 32 -21.724 7.321 14.739 1.00 0.00 C ATOM 456 CD ARG A 32 -22.575 8.388 14.047 1.00 0.00 C ATOM 457 NE ARG A 32 -22.120 9.738 14.449 1.00 0.00 N ATOM 458 CZ ARG A 32 -22.537 10.375 15.564 1.00 0.00 C ATOM 459 NH1 ARG A 32 -23.423 9.790 16.398 1.00 0.00 N ATOM 460 NH2 ARG A 32 -22.065 11.580 15.826 1.00 0.00 N ATOM 0 H ARG A 32 -24.054 4.414 13.658 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.003 5.979 12.599 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.492 6.089 14.838 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.067 5.347 15.537 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.538 7.613 15.773 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -20.753 7.251 14.248 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -22.502 8.278 12.965 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -23.624 8.255 14.311 1.00 0.00 H new ATOM 0 HE ARG A 32 -21.450 10.216 13.847 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -23.783 8.859 16.188 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -23.732 10.279 17.238 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -21.396 12.015 15.190 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -22.369 12.076 16.664 1.00 0.00 H new ATOM 473 N LEU A 33 -21.088 3.134 13.906 1.00 0.00 N ATOM 474 CA LEU A 33 -19.979 2.213 14.082 1.00 0.00 C ATOM 475 C LEU A 33 -19.705 1.492 12.760 1.00 0.00 C ATOM 476 O LEU A 33 -18.663 0.859 12.598 1.00 0.00 O ATOM 477 CB LEU A 33 -20.248 1.267 15.254 1.00 0.00 C ATOM 478 CG LEU A 33 -19.164 1.208 16.332 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.695 0.551 17.608 1.00 0.00 C ATOM 480 CD2 LEU A 33 -17.907 0.511 15.808 1.00 0.00 C ATOM 0 H LEU A 33 -22.008 2.736 14.096 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.071 2.757 14.343 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.185 1.562 15.725 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.393 0.262 14.858 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.882 2.229 16.589 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -18.905 0.522 18.358 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.537 1.127 17.991 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.022 -0.465 17.385 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -17.152 0.483 16.594 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -18.154 -0.507 15.506 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -17.517 1.060 14.951 1.00 0.00 H new ATOM 492 N ALA A 34 -20.660 1.612 11.849 1.00 0.00 N ATOM 493 CA ALA A 34 -20.535 0.980 10.547 1.00 0.00 C ATOM 494 C ALA A 34 -19.682 1.865 9.635 1.00 0.00 C ATOM 495 O ALA A 34 -19.516 1.567 8.453 1.00 0.00 O ATOM 496 CB ALA A 34 -21.927 0.720 9.970 1.00 0.00 C ATOM 0 H ALA A 34 -21.523 2.137 11.987 1.00 0.00 H new ATOM 0 HA ALA A 34 -20.033 0.016 10.635 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.833 0.246 8.993 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.482 0.063 10.640 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.460 1.665 9.865 1.00 0.00 H new ATOM 502 N HIS A 35 -19.164 2.936 10.219 1.00 0.00 N ATOM 503 CA HIS A 35 -18.332 3.866 9.474 1.00 0.00 C ATOM 504 C HIS A 35 -16.866 3.440 9.578 1.00 0.00 C ATOM 505 O HIS A 35 -16.016 3.947 8.848 1.00 0.00 O ATOM 506 CB HIS A 35 -18.568 5.302 9.945 1.00 0.00 C ATOM 507 CG HIS A 35 -18.635 6.312 8.825 1.00 0.00 C ATOM 508 ND1 HIS A 35 -18.662 7.678 9.048 1.00 0.00 N ATOM 509 CD2 HIS A 35 -18.680 6.142 7.472 1.00 0.00 C ATOM 510 CE1 HIS A 35 -18.722 8.292 7.875 1.00 0.00 C ATOM 511 NE2 HIS A 35 -18.733 7.338 6.900 1.00 0.00 N ATOM 0 H HIS A 35 -19.304 3.180 11.199 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.607 3.842 8.419 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.499 5.340 10.511 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.768 5.585 10.629 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -18.674 5.194 6.954 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -18.756 9.360 7.719 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -18.775 7.515 5.896 1.00 0.00 H new ATOM 519 N SER A 36 -16.616 2.514 10.491 1.00 0.00 N ATOM 520 CA SER A 36 -15.267 2.014 10.700 1.00 0.00 C ATOM 521 C SER A 36 -15.011 0.807 9.796 1.00 0.00 C ATOM 522 O SER A 36 -13.861 0.457 9.534 1.00 0.00 O ATOM 523 CB SER A 36 -15.040 1.639 12.166 1.00 0.00 C ATOM 524 OG SER A 36 -15.216 2.753 13.036 1.00 0.00 O ATOM 0 H SER A 36 -17.324 2.096 11.095 1.00 0.00 H new ATOM 0 HA SER A 36 -14.564 2.807 10.444 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.732 0.846 12.448 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.033 1.241 12.286 1.00 0.00 H new ATOM 0 HG SER A 36 -15.064 2.472 13.962 1.00 0.00 H new ATOM 530 N ARG A 37 -16.101 0.203 9.346 1.00 0.00 N ATOM 531 CA ARG A 37 -16.008 -0.958 8.477 1.00 0.00 C ATOM 532 C ARG A 37 -15.975 -0.523 7.011 1.00 0.00 C ATOM 533 O ARG A 37 -16.119 -1.349 6.111 1.00 0.00 O ATOM 534 CB ARG A 37 -17.190 -1.905 8.695 1.00 0.00 C ATOM 535 CG ARG A 37 -16.728 -3.364 8.713 1.00 0.00 C ATOM 536 CD ARG A 37 -17.313 -4.138 7.530 1.00 0.00 C ATOM 537 NE ARG A 37 -17.562 -5.544 7.919 1.00 0.00 N ATOM 538 CZ ARG A 37 -18.410 -6.370 7.269 1.00 0.00 C ATOM 539 NH1 ARG A 37 -19.098 -5.936 6.191 1.00 0.00 N ATOM 540 NH2 ARG A 37 -18.556 -7.608 7.704 1.00 0.00 N ATOM 0 H ARG A 37 -17.053 0.496 9.567 1.00 0.00 H new ATOM 0 HA ARG A 37 -15.086 -1.484 8.724 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.684 -1.665 9.636 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.926 -1.762 7.903 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.639 -3.405 8.677 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -17.034 -3.835 9.647 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -18.243 -3.672 7.204 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.625 -4.102 6.685 1.00 0.00 H new ATOM 0 HE ARG A 37 -17.062 -5.912 8.728 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -18.979 -4.978 5.862 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -19.736 -6.566 5.706 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.032 -7.927 8.519 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -19.192 -8.245 7.225 1.00 0.00 H new ATOM 553 N ALA A 38 -15.786 0.774 6.816 1.00 0.00 N ATOM 554 CA ALA A 38 -15.733 1.329 5.474 1.00 0.00 C ATOM 555 C ALA A 38 -14.522 0.754 4.737 1.00 0.00 C ATOM 556 O ALA A 38 -14.671 0.095 3.710 1.00 0.00 O ATOM 557 CB ALA A 38 -15.697 2.856 5.554 1.00 0.00 C ATOM 0 H ALA A 38 -15.668 1.456 7.565 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.624 1.054 4.909 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.657 3.272 4.547 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.593 3.215 6.060 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -14.815 3.170 6.112 1.00 0.00 H new