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 X(o=0,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.205 X(o=-0.2,f=-0.04) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.721 1.899 12.690 1.00 0.00 N ATOM 303 CA ALA A 23 -37.993 1.294 13.793 1.00 0.00 C ATOM 304 C ALA A 23 -36.539 1.067 13.375 1.00 0.00 C ATOM 305 O ALA A 23 -35.809 0.328 14.033 1.00 0.00 O ATOM 306 CB ALA A 23 -38.689 -0.002 14.214 1.00 0.00 C ATOM 0 HA ALA A 23 -37.987 1.956 14.659 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.143 -0.456 15.041 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.709 0.219 14.530 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.712 -0.693 13.371 1.00 0.00 H new ATOM 312 N GLN A 24 -36.162 1.715 12.282 1.00 0.00 N ATOM 313 CA GLN A 24 -34.808 1.593 11.769 1.00 0.00 C ATOM 314 C GLN A 24 -33.908 2.666 12.384 1.00 0.00 C ATOM 315 O GLN A 24 -32.711 2.712 12.105 1.00 0.00 O ATOM 316 CB GLN A 24 -34.792 1.673 10.241 1.00 0.00 C ATOM 317 CG GLN A 24 -33.606 0.898 9.664 1.00 0.00 C ATOM 318 CD GLN A 24 -34.081 -0.322 8.872 1.00 0.00 C ATOM 319 OE1 GLN A 24 -34.301 -0.269 7.674 1.00 0.00 O ATOM 320 NE2 GLN A 24 -34.227 -1.421 9.608 1.00 0.00 N ATOM 0 H GLN A 24 -36.771 2.326 11.738 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.419 0.615 12.053 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.723 1.270 9.842 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -34.736 2.716 9.928 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.021 1.551 9.017 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -32.948 0.578 10.472 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -34.025 -1.396 10.608 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -34.541 -2.288 9.173 1.00 0.00 H new ATOM 329 N ALA A 25 -34.519 3.502 13.211 1.00 0.00 N ATOM 330 CA ALA A 25 -33.787 4.572 13.868 1.00 0.00 C ATOM 331 C ALA A 25 -32.684 3.968 14.740 1.00 0.00 C ATOM 332 O ALA A 25 -31.720 4.649 15.087 1.00 0.00 O ATOM 333 CB ALA A 25 -34.760 5.435 14.674 1.00 0.00 C ATOM 0 H ALA A 25 -35.512 3.460 13.441 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.309 5.219 13.132 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.212 6.238 15.167 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.507 5.863 14.005 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.256 4.820 15.425 1.00 0.00 H new ATOM 339 N ARG A 26 -32.862 2.697 15.069 1.00 0.00 N ATOM 340 CA ARG A 26 -31.894 1.995 15.894 1.00 0.00 C ATOM 341 C ARG A 26 -30.619 1.716 15.094 1.00 0.00 C ATOM 342 O ARG A 26 -29.526 1.675 15.656 1.00 0.00 O ATOM 343 CB ARG A 26 -32.465 0.672 16.408 1.00 0.00 C ATOM 344 CG ARG A 26 -31.857 0.302 17.762 1.00 0.00 C ATOM 345 CD ARG A 26 -32.947 -0.066 18.771 1.00 0.00 C ATOM 346 NE ARG A 26 -32.332 -0.473 20.054 1.00 0.00 N ATOM 347 CZ ARG A 26 -33.034 -0.789 21.163 1.00 0.00 C ATOM 348 NH1 ARG A 26 -34.384 -0.747 21.155 1.00 0.00 N ATOM 349 NH2 ARG A 26 -32.382 -1.140 22.256 1.00 0.00 N ATOM 0 H ARG A 26 -33.662 2.135 14.779 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.660 2.632 16.747 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.548 0.751 16.501 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.264 -0.120 15.686 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.172 -0.537 17.640 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -31.272 1.139 18.143 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -33.610 0.785 18.930 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -33.559 -0.878 18.378 1.00 0.00 H new ATOM 0 HE ARG A 26 -31.314 -0.518 20.104 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -34.881 -0.475 20.307 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -34.907 -0.987 21.997 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -31.362 -1.169 22.254 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -32.898 -1.382 23.102 1.00 0.00 H new ATOM 362 N ALA A 27 -30.803 1.530 13.795 1.00 0.00 N ATOM 363 CA ALA A 27 -29.681 1.255 12.913 1.00 0.00 C ATOM 364 C ALA A 27 -28.826 2.516 12.776 1.00 0.00 C ATOM 365 O ALA A 27 -27.612 2.430 12.592 1.00 0.00 O ATOM 366 CB ALA A 27 -30.203 0.755 11.564 1.00 0.00 C ATOM 0 H ALA A 27 -31.711 1.564 13.332 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.048 0.471 13.329 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.362 0.549 10.902 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.780 -0.158 11.713 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.839 1.517 11.115 1.00 0.00 H new ATOM 372 N ARG A 28 -29.491 3.658 12.870 1.00 0.00 N ATOM 373 CA ARG A 28 -28.807 4.934 12.759 1.00 0.00 C ATOM 374 C ARG A 28 -27.780 5.086 13.883 1.00 0.00 C ATOM 375 O ARG A 28 -26.751 5.735 13.705 1.00 0.00 O ATOM 376 CB ARG A 28 -29.798 6.098 12.822 1.00 0.00 C ATOM 377 CG ARG A 28 -29.370 7.234 11.891 1.00 0.00 C ATOM 378 CD ARG A 28 -30.507 8.239 11.693 1.00 0.00 C ATOM 379 NE ARG A 28 -30.101 9.278 10.721 1.00 0.00 N ATOM 380 CZ ARG A 28 -30.715 10.473 10.589 1.00 0.00 C ATOM 381 NH1 ARG A 28 -31.770 10.791 11.369 1.00 0.00 N ATOM 382 NH2 ARG A 28 -30.268 11.326 9.687 1.00 0.00 N ATOM 0 H ARG A 28 -30.497 3.726 13.022 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.300 4.955 11.794 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.792 5.749 12.543 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.866 6.468 13.845 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.500 7.742 12.307 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -29.070 6.825 10.926 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.400 7.725 11.337 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -30.765 8.702 12.646 1.00 0.00 H new ATOM 0 HE ARG A 28 -29.307 9.079 10.112 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -32.109 10.126 12.064 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -32.228 11.696 11.263 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -29.470 11.078 9.102 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -30.721 12.233 9.574 1.00 0.00 H new ATOM 395 N GLU A 29 -28.096 4.476 15.016 1.00 0.00 N ATOM 396 CA GLU A 29 -27.214 4.535 16.169 1.00 0.00 C ATOM 397 C GLU A 29 -26.085 3.511 16.027 1.00 0.00 C ATOM 398 O GLU A 29 -25.012 3.681 16.603 1.00 0.00 O ATOM 399 CB GLU A 29 -27.993 4.315 17.467 1.00 0.00 C ATOM 400 CG GLU A 29 -28.415 5.649 18.086 1.00 0.00 C ATOM 401 CD GLU A 29 -29.110 5.434 19.432 1.00 0.00 C ATOM 402 OE1 GLU A 29 -28.436 5.300 20.464 1.00 0.00 O ATOM 403 OE2 GLU A 29 -30.399 5.408 19.381 1.00 0.00 O ATOM 0 H GLU A 29 -28.951 3.938 15.160 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.772 5.530 16.213 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.876 3.707 17.267 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.378 3.760 18.175 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -27.539 6.284 18.222 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -29.086 6.173 17.406 1.00 0.00 H new ATOM 411 N ARG A 30 -26.367 2.471 15.256 1.00 0.00 N ATOM 412 CA ARG A 30 -25.389 1.421 15.030 1.00 0.00 C ATOM 413 C ARG A 30 -24.534 1.745 13.804 1.00 0.00 C ATOM 414 O ARG A 30 -23.377 1.336 13.723 1.00 0.00 O ATOM 415 CB ARG A 30 -26.072 0.067 14.823 1.00 0.00 C ATOM 416 CG ARG A 30 -26.136 -0.721 16.133 1.00 0.00 C ATOM 417 CD ARG A 30 -25.201 -1.931 16.091 1.00 0.00 C ATOM 418 NE ARG A 30 -24.302 -1.917 17.267 1.00 0.00 N ATOM 419 CZ ARG A 30 -23.229 -2.724 17.409 1.00 0.00 C ATOM 420 NH1 ARG A 30 -22.912 -3.618 16.448 1.00 0.00 N ATOM 421 NH2 ARG A 30 -22.494 -2.626 18.502 1.00 0.00 N ATOM 0 H ARG A 30 -27.259 2.333 14.780 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.754 1.364 15.914 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.080 0.219 14.437 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.527 -0.508 14.075 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.861 -0.073 16.965 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.159 -1.053 16.312 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -25.784 -2.852 16.080 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -24.613 -1.915 15.173 1.00 0.00 H new ATOM 0 HE ARG A 30 -24.506 -1.256 18.017 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -23.485 -3.687 15.607 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -22.100 -4.224 16.563 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -22.740 -1.948 19.223 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -21.680 -3.228 18.625 1.00 0.00 H new ATOM 434 N GLU A 31 -25.137 2.478 12.879 1.00 0.00 N ATOM 435 CA GLU A 31 -24.445 2.863 11.661 1.00 0.00 C ATOM 436 C GLU A 31 -23.183 3.660 11.996 1.00 0.00 C ATOM 437 O GLU A 31 -22.245 3.708 11.201 1.00 0.00 O ATOM 438 CB GLU A 31 -25.367 3.659 10.735 1.00 0.00 C ATOM 439 CG GLU A 31 -26.243 2.724 9.898 1.00 0.00 C ATOM 440 CD GLU A 31 -26.348 3.218 8.453 1.00 0.00 C ATOM 441 OE1 GLU A 31 -27.352 3.845 8.084 1.00 0.00 O ATOM 442 OE2 GLU A 31 -25.338 2.930 7.704 1.00 0.00 O ATOM 0 H GLU A 31 -26.097 2.815 12.949 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.149 1.957 11.133 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -25.998 4.322 11.327 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.770 4.290 10.077 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -25.824 1.718 9.913 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -27.238 2.662 10.338 1.00 0.00 H new ATOM 450 N ARG A 32 -23.200 4.267 13.174 1.00 0.00 N ATOM 451 CA ARG A 32 -22.069 5.060 13.623 1.00 0.00 C ATOM 452 C ARG A 32 -20.812 4.192 13.707 1.00 0.00 C ATOM 453 O ARG A 32 -19.700 4.685 13.524 1.00 0.00 O ATOM 454 CB ARG A 32 -22.343 5.682 14.994 1.00 0.00 C ATOM 455 CG ARG A 32 -21.960 7.164 15.010 1.00 0.00 C ATOM 456 CD ARG A 32 -22.966 7.998 14.214 1.00 0.00 C ATOM 457 NE ARG A 32 -22.930 9.405 14.671 1.00 0.00 N ATOM 458 CZ ARG A 32 -23.457 9.837 15.836 1.00 0.00 C ATOM 459 NH1 ARG A 32 -24.067 8.972 16.675 1.00 0.00 N ATOM 460 NH2 ARG A 32 -23.367 11.117 16.144 1.00 0.00 N ATOM 0 H ARG A 32 -23.979 4.225 13.831 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.915 5.859 12.898 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.399 5.573 15.243 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -21.779 5.148 15.759 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.919 7.522 16.039 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -20.963 7.290 14.588 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -22.733 7.946 13.150 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -23.969 7.591 14.341 1.00 0.00 H new ATOM 0 HE ARG A 32 -22.478 10.092 14.067 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -24.132 7.984 16.430 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -24.463 9.307 17.554 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -22.904 11.764 15.505 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -23.760 11.459 17.021 1.00 0.00 H new ATOM 473 N LEU A 33 -21.030 2.915 13.984 1.00 0.00 N ATOM 474 CA LEU A 33 -19.929 1.974 14.094 1.00 0.00 C ATOM 475 C LEU A 33 -19.648 1.362 12.720 1.00 0.00 C ATOM 476 O LEU A 33 -18.608 0.736 12.516 1.00 0.00 O ATOM 477 CB LEU A 33 -20.217 0.937 15.181 1.00 0.00 C ATOM 478 CG LEU A 33 -19.144 0.782 16.261 1.00 0.00 C ATOM 479 CD1 LEU A 33 -17.822 0.304 15.656 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.975 2.078 17.056 1.00 0.00 C ATOM 0 H LEU A 33 -21.954 2.510 14.136 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.020 2.487 14.408 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.157 1.200 15.666 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.365 -0.031 14.702 1.00 0.00 H new ATOM 0 HG LEU A 33 -19.473 0.015 16.962 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -17.077 0.202 16.445 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -17.971 -0.661 15.171 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -17.475 1.030 14.921 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -18.207 1.941 17.817 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -18.679 2.882 16.382 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -19.919 2.336 17.536 1.00 0.00 H new ATOM 492 N ALA A 34 -20.592 1.564 11.813 1.00 0.00 N ATOM 493 CA ALA A 34 -20.458 1.040 10.464 1.00 0.00 C ATOM 494 C ALA A 34 -19.591 1.990 9.636 1.00 0.00 C ATOM 495 O ALA A 34 -19.415 1.789 8.435 1.00 0.00 O ATOM 496 CB ALA A 34 -21.847 0.839 9.855 1.00 0.00 C ATOM 0 H ALA A 34 -21.453 2.083 11.985 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.963 0.069 10.477 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.747 0.446 8.843 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.413 0.134 10.464 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.372 1.794 9.823 1.00 0.00 H new ATOM 502 N HIS A 35 -19.071 3.005 10.311 1.00 0.00 N ATOM 503 CA HIS A 35 -18.226 3.987 9.652 1.00 0.00 C ATOM 504 C HIS A 35 -16.764 3.543 9.734 1.00 0.00 C ATOM 505 O HIS A 35 -15.903 4.101 9.056 1.00 0.00 O ATOM 506 CB HIS A 35 -18.456 5.381 10.238 1.00 0.00 C ATOM 507 CG HIS A 35 -19.174 6.328 9.305 1.00 0.00 C ATOM 508 ND1 HIS A 35 -18.991 7.699 9.343 1.00 0.00 N ATOM 509 CD2 HIS A 35 -20.075 6.087 8.311 1.00 0.00 C ATOM 510 CE1 HIS A 35 -19.754 8.249 8.409 1.00 0.00 C ATOM 511 NE2 HIS A 35 -20.425 7.247 7.771 1.00 0.00 N ATOM 0 H HIS A 35 -19.218 3.169 11.307 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.491 4.052 8.597 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.033 5.287 11.158 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.493 5.814 10.508 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -20.442 5.116 8.013 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -19.831 9.304 8.191 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -21.087 7.370 7.005 1.00 0.00 H new ATOM 519 N SER A 36 -16.529 2.543 10.571 1.00 0.00 N ATOM 520 CA SER A 36 -15.186 2.018 10.750 1.00 0.00 C ATOM 521 C SER A 36 -14.929 0.886 9.753 1.00 0.00 C ATOM 522 O SER A 36 -13.779 0.550 9.473 1.00 0.00 O ATOM 523 CB SER A 36 -14.976 1.521 12.182 1.00 0.00 C ATOM 524 OG SER A 36 -13.654 1.029 12.388 1.00 0.00 O ATOM 0 H SER A 36 -17.246 2.083 11.132 1.00 0.00 H new ATOM 0 HA SER A 36 -14.476 2.824 10.565 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.173 2.334 12.881 1.00 0.00 H new ATOM 0 HB3 SER A 36 -15.695 0.731 12.401 1.00 0.00 H new ATOM 0 HG SER A 36 -13.560 0.723 13.314 1.00 0.00 H new ATOM 530 N ARG A 37 -16.018 0.330 9.245 1.00 0.00 N ATOM 531 CA ARG A 37 -15.925 -0.757 8.284 1.00 0.00 C ATOM 532 C ARG A 37 -15.875 -0.203 6.859 1.00 0.00 C ATOM 533 O ARG A 37 -16.015 -0.952 5.893 1.00 0.00 O ATOM 534 CB ARG A 37 -17.116 -1.709 8.413 1.00 0.00 C ATOM 535 CG ARG A 37 -16.665 -3.168 8.315 1.00 0.00 C ATOM 536 CD ARG A 37 -16.276 -3.715 9.690 1.00 0.00 C ATOM 537 NE ARG A 37 -17.434 -4.396 10.309 1.00 0.00 N ATOM 538 CZ ARG A 37 -18.036 -5.488 9.791 1.00 0.00 C ATOM 539 NH1 ARG A 37 -17.594 -6.032 8.637 1.00 0.00 N ATOM 540 NH2 ARG A 37 -19.064 -6.016 10.429 1.00 0.00 N ATOM 0 H ARG A 37 -16.970 0.611 9.480 1.00 0.00 H new ATOM 0 HA ARG A 37 -15.009 -1.309 8.495 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.617 -1.543 9.367 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.843 -1.496 7.629 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -17.467 -3.773 7.893 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.816 -3.245 7.635 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -15.444 -4.412 9.591 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.936 -2.902 10.331 1.00 0.00 H new ATOM 0 HE ARG A 37 -17.801 -4.017 11.182 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.799 -5.618 8.149 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.055 -6.857 8.253 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -19.393 -5.599 11.300 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -19.530 -6.841 10.051 1.00 0.00 H new ATOM 553 N ALA A 38 -15.675 1.104 6.773 1.00 0.00 N ATOM 554 CA ALA A 38 -15.605 1.767 5.482 1.00 0.00 C ATOM 555 C ALA A 38 -14.507 1.115 4.638 1.00 0.00 C ATOM 556 O ALA A 38 -14.783 0.561 3.575 1.00 0.00 O ATOM 557 CB ALA A 38 -15.369 3.264 5.689 1.00 0.00 C ATOM 0 H ALA A 38 -15.559 1.722 7.576 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.546 1.657 4.942 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.316 3.761 4.721 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.190 3.685 6.269 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -14.432 3.414 6.225 1.00 0.00 H new