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= -1.33 K(o=-1.3,f=-0.66) USER MOD Single : A 35 HIS : no HE2:sc= 0.0905 K(o=0.09,f=-0.43) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.615 1.382 13.029 1.00 0.00 N ATOM 303 CA ALA A 23 -37.939 0.540 14.002 1.00 0.00 C ATOM 304 C ALA A 23 -36.474 0.371 13.593 1.00 0.00 C ATOM 305 O ALA A 23 -35.687 -0.225 14.325 1.00 0.00 O ATOM 306 CB ALA A 23 -38.671 -0.798 14.115 1.00 0.00 C ATOM 0 HA ALA A 23 -37.954 1.004 14.988 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.164 -1.430 14.845 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.698 -0.625 14.436 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.673 -1.295 13.145 1.00 0.00 H new ATOM 312 N GLN A 24 -36.154 0.907 12.424 1.00 0.00 N ATOM 313 CA GLN A 24 -34.798 0.823 11.909 1.00 0.00 C ATOM 314 C GLN A 24 -33.975 2.023 12.381 1.00 0.00 C ATOM 315 O GLN A 24 -32.787 2.123 12.081 1.00 0.00 O ATOM 316 CB GLN A 24 -34.797 0.724 10.382 1.00 0.00 C ATOM 317 CG GLN A 24 -33.986 -0.485 9.912 1.00 0.00 C ATOM 318 CD GLN A 24 -34.607 -1.790 10.414 1.00 0.00 C ATOM 319 OE1 GLN A 24 -35.521 -2.341 9.822 1.00 0.00 O ATOM 320 NE2 GLN A 24 -34.061 -2.253 11.535 1.00 0.00 N ATOM 0 H GLN A 24 -36.810 1.401 11.819 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.337 -0.084 12.300 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.821 0.643 10.019 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -34.379 1.635 9.955 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.940 -0.495 8.823 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -32.961 -0.403 10.274 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -33.298 -1.742 11.980 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -34.405 -3.119 11.950 1.00 0.00 H new ATOM 329 N ALA A 25 -34.641 2.905 13.113 1.00 0.00 N ATOM 330 CA ALA A 25 -33.986 4.095 13.630 1.00 0.00 C ATOM 331 C ALA A 25 -32.837 3.680 14.551 1.00 0.00 C ATOM 332 O ALA A 25 -31.924 4.465 14.802 1.00 0.00 O ATOM 333 CB ALA A 25 -35.015 4.975 14.342 1.00 0.00 C ATOM 0 H ALA A 25 -35.627 2.819 13.360 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.561 4.683 12.817 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.524 5.868 14.730 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.794 5.266 13.638 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.461 4.419 15.167 1.00 0.00 H new ATOM 339 N ARG A 26 -32.920 2.447 15.029 1.00 0.00 N ATOM 340 CA ARG A 26 -31.898 1.919 15.917 1.00 0.00 C ATOM 341 C ARG A 26 -30.611 1.640 15.138 1.00 0.00 C ATOM 342 O ARG A 26 -29.515 1.745 15.685 1.00 0.00 O ATOM 343 CB ARG A 26 -32.368 0.628 16.591 1.00 0.00 C ATOM 344 CG ARG A 26 -31.710 0.454 17.961 1.00 0.00 C ATOM 345 CD ARG A 26 -32.725 -0.025 19.000 1.00 0.00 C ATOM 346 NE ARG A 26 -32.099 -1.020 19.899 1.00 0.00 N ATOM 347 CZ ARG A 26 -32.060 -2.347 19.650 1.00 0.00 C ATOM 348 NH1 ARG A 26 -32.613 -2.849 18.526 1.00 0.00 N ATOM 349 NH2 ARG A 26 -31.474 -3.145 20.523 1.00 0.00 N ATOM 0 H ARG A 26 -33.679 1.799 14.818 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.707 2.668 16.685 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.452 0.646 16.704 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.128 -0.226 15.957 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -30.893 -0.264 17.887 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -31.275 1.400 18.282 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -33.091 0.822 19.580 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -33.588 -0.466 18.501 1.00 0.00 H new ATOM 0 HE ARG A 26 -31.670 -0.683 20.761 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -33.065 -2.225 17.857 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -32.579 -3.852 18.345 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -31.059 -2.757 21.370 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -31.436 -4.150 20.350 1.00 0.00 H new ATOM 362 N ALA A 27 -30.787 1.289 13.872 1.00 0.00 N ATOM 363 CA ALA A 27 -29.654 0.994 13.013 1.00 0.00 C ATOM 364 C ALA A 27 -28.893 2.288 12.716 1.00 0.00 C ATOM 365 O ALA A 27 -27.678 2.269 12.527 1.00 0.00 O ATOM 366 CB ALA A 27 -30.144 0.301 11.740 1.00 0.00 C ATOM 0 H ALA A 27 -31.698 1.203 13.421 1.00 0.00 H new ATOM 0 HA ALA A 27 -28.964 0.312 13.510 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.293 0.080 11.096 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.651 -0.627 12.003 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.838 0.956 11.213 1.00 0.00 H new ATOM 372 N ARG A 28 -29.641 3.382 12.685 1.00 0.00 N ATOM 373 CA ARG A 28 -29.052 4.683 12.415 1.00 0.00 C ATOM 374 C ARG A 28 -28.034 5.040 13.500 1.00 0.00 C ATOM 375 O ARG A 28 -27.056 5.736 13.232 1.00 0.00 O ATOM 376 CB ARG A 28 -30.126 5.771 12.356 1.00 0.00 C ATOM 377 CG ARG A 28 -29.736 6.872 11.368 1.00 0.00 C ATOM 378 CD ARG A 28 -30.873 7.154 10.384 1.00 0.00 C ATOM 379 NE ARG A 28 -30.319 7.522 9.062 1.00 0.00 N ATOM 380 CZ ARG A 28 -31.006 8.194 8.114 1.00 0.00 C ATOM 381 NH1 ARG A 28 -32.282 8.578 8.335 1.00 0.00 N ATOM 382 NH2 ARG A 28 -30.412 8.470 6.968 1.00 0.00 N ATOM 0 H ARG A 28 -30.649 3.394 12.842 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.553 4.627 11.448 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -31.078 5.331 12.059 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -30.269 6.201 13.348 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -29.487 7.783 11.913 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -28.842 6.574 10.820 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.509 6.274 10.289 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -31.500 7.961 10.762 1.00 0.00 H new ATOM 0 HE ARG A 28 -29.358 7.251 8.854 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -32.733 8.361 9.223 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -32.794 9.085 7.613 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -29.448 8.176 6.809 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -30.917 8.977 6.241 1.00 0.00 H new ATOM 395 N GLU A 29 -28.298 4.547 14.701 1.00 0.00 N ATOM 396 CA GLU A 29 -27.416 4.805 15.826 1.00 0.00 C ATOM 397 C GLU A 29 -26.216 3.856 15.790 1.00 0.00 C ATOM 398 O GLU A 29 -25.155 4.170 16.327 1.00 0.00 O ATOM 399 CB GLU A 29 -28.170 4.685 17.152 1.00 0.00 C ATOM 400 CG GLU A 29 -27.938 5.918 18.028 1.00 0.00 C ATOM 401 CD GLU A 29 -27.453 5.516 19.423 1.00 0.00 C ATOM 402 OE1 GLU A 29 -26.247 5.588 19.704 1.00 0.00 O ATOM 403 OE2 GLU A 29 -28.378 5.118 20.228 1.00 0.00 O ATOM 0 H GLU A 29 -29.110 3.970 14.919 1.00 0.00 H new ATOM 0 HA GLU A 29 -27.047 5.828 15.746 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -29.236 4.567 16.959 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.841 3.791 17.682 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -27.202 6.570 17.557 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -28.863 6.489 18.111 1.00 0.00 H new ATOM 411 N ARG A 30 -26.425 2.714 15.150 1.00 0.00 N ATOM 412 CA ARG A 30 -25.374 1.718 15.037 1.00 0.00 C ATOM 413 C ARG A 30 -24.552 1.956 13.769 1.00 0.00 C ATOM 414 O ARG A 30 -23.368 1.624 13.721 1.00 0.00 O ATOM 415 CB ARG A 30 -25.957 0.304 15.000 1.00 0.00 C ATOM 416 CG ARG A 30 -25.956 -0.326 16.394 1.00 0.00 C ATOM 417 CD ARG A 30 -25.676 -1.828 16.317 1.00 0.00 C ATOM 418 NE ARG A 30 -25.105 -2.303 17.598 1.00 0.00 N ATOM 419 CZ ARG A 30 -25.845 -2.675 18.664 1.00 0.00 C ATOM 420 NH1 ARG A 30 -27.194 -2.630 18.612 1.00 0.00 N ATOM 421 NH2 ARG A 30 -25.231 -3.083 19.758 1.00 0.00 N ATOM 0 H ARG A 30 -27.306 2.457 14.705 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.733 1.812 15.913 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -26.975 0.337 14.613 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.376 -0.315 14.317 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.201 0.157 17.015 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -26.920 -0.156 16.874 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -26.598 -2.367 16.098 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -24.983 -2.036 15.501 1.00 0.00 H new ATOM 0 HE ARG A 30 -24.089 -2.352 17.680 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -27.661 -2.313 17.763 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -27.745 -2.913 19.422 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -24.212 -3.114 19.790 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -25.775 -3.368 20.572 1.00 0.00 H new ATOM 434 N GLU A 31 -25.211 2.529 12.773 1.00 0.00 N ATOM 435 CA GLU A 31 -24.556 2.815 11.508 1.00 0.00 C ATOM 436 C GLU A 31 -23.326 3.696 11.735 1.00 0.00 C ATOM 437 O GLU A 31 -22.370 3.644 10.962 1.00 0.00 O ATOM 438 CB GLU A 31 -25.526 3.471 10.524 1.00 0.00 C ATOM 439 CG GLU A 31 -26.256 2.418 9.688 1.00 0.00 C ATOM 440 CD GLU A 31 -27.334 3.062 8.814 1.00 0.00 C ATOM 441 OE1 GLU A 31 -28.530 2.947 9.118 1.00 0.00 O ATOM 442 OE2 GLU A 31 -26.891 3.702 7.785 1.00 0.00 O ATOM 0 H GLU A 31 -26.193 2.803 12.816 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.228 1.872 11.070 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.252 4.073 11.070 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.980 4.148 9.867 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -25.541 1.889 9.058 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -26.711 1.677 10.346 1.00 0.00 H new ATOM 450 N ARG A 32 -23.390 4.484 12.798 1.00 0.00 N ATOM 451 CA ARG A 32 -22.293 5.375 13.136 1.00 0.00 C ATOM 452 C ARG A 32 -21.010 4.573 13.365 1.00 0.00 C ATOM 453 O ARG A 32 -19.912 5.066 13.109 1.00 0.00 O ATOM 454 CB ARG A 32 -22.610 6.186 14.394 1.00 0.00 C ATOM 455 CG ARG A 32 -22.694 7.680 14.076 1.00 0.00 C ATOM 456 CD ARG A 32 -21.913 8.504 15.102 1.00 0.00 C ATOM 457 NE ARG A 32 -22.388 9.905 15.093 1.00 0.00 N ATOM 458 CZ ARG A 32 -21.974 10.839 14.210 1.00 0.00 C ATOM 459 NH1 ARG A 32 -21.073 10.527 13.255 1.00 0.00 N ATOM 460 NH2 ARG A 32 -22.465 12.061 14.294 1.00 0.00 N ATOM 0 H ARG A 32 -24.184 4.524 13.437 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.153 6.061 12.301 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.554 5.848 14.821 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -21.840 6.013 15.146 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.298 7.866 13.078 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -23.737 7.996 14.069 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -22.038 8.075 16.096 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -20.848 8.471 14.872 1.00 0.00 H new ATOM 0 HE ARG A 32 -23.071 10.183 15.798 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -20.699 9.580 13.196 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -20.766 11.238 12.592 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -23.147 12.288 15.018 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -22.163 12.778 13.635 1.00 0.00 H new ATOM 473 N LEU A 33 -21.190 3.351 13.844 1.00 0.00 N ATOM 474 CA LEU A 33 -20.061 2.477 14.110 1.00 0.00 C ATOM 475 C LEU A 33 -19.750 1.657 12.856 1.00 0.00 C ATOM 476 O LEU A 33 -18.689 1.041 12.760 1.00 0.00 O ATOM 477 CB LEU A 33 -20.324 1.624 15.352 1.00 0.00 C ATOM 478 CG LEU A 33 -19.254 1.683 16.445 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.862 1.409 17.822 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.096 0.735 16.131 1.00 0.00 C ATOM 0 H LEU A 33 -22.102 2.945 14.055 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.171 3.064 14.337 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.275 1.932 15.785 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.438 0.586 15.038 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.845 2.693 16.468 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -19.081 1.457 18.581 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.624 2.157 18.039 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.315 0.417 17.829 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -17.350 0.797 16.923 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -18.470 -0.287 16.064 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -17.641 1.018 15.182 1.00 0.00 H new ATOM 492 N ALA A 34 -20.694 1.675 11.926 1.00 0.00 N ATOM 493 CA ALA A 34 -20.534 0.941 10.683 1.00 0.00 C ATOM 494 C ALA A 34 -19.692 1.770 9.711 1.00 0.00 C ATOM 495 O ALA A 34 -19.502 1.380 8.560 1.00 0.00 O ATOM 496 CB ALA A 34 -21.911 0.596 10.113 1.00 0.00 C ATOM 0 H ALA A 34 -21.572 2.187 12.009 1.00 0.00 H new ATOM 0 HA ALA A 34 -20.008 0.002 10.857 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.791 0.045 9.180 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.458 -0.018 10.829 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.467 1.514 9.923 1.00 0.00 H new ATOM 502 N HIS A 35 -19.210 2.899 10.210 1.00 0.00 N ATOM 503 CA HIS A 35 -18.392 3.787 9.400 1.00 0.00 C ATOM 504 C HIS A 35 -16.918 3.411 9.556 1.00 0.00 C ATOM 505 O HIS A 35 -16.070 3.878 8.796 1.00 0.00 O ATOM 506 CB HIS A 35 -18.672 5.250 9.747 1.00 0.00 C ATOM 507 CG HIS A 35 -19.676 5.917 8.837 1.00 0.00 C ATOM 508 ND1 HIS A 35 -20.994 5.505 8.747 1.00 0.00 N ATOM 509 CD2 HIS A 35 -19.541 6.969 7.980 1.00 0.00 C ATOM 510 CE1 HIS A 35 -21.616 6.281 7.871 1.00 0.00 C ATOM 511 NE2 HIS A 35 -20.713 7.188 7.397 1.00 0.00 N ATOM 0 H HIS A 35 -19.370 3.219 11.165 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.651 3.668 8.348 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.034 5.306 10.773 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.736 5.807 9.708 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -21.415 4.735 9.267 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -18.634 7.529 7.805 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -22.654 6.208 7.583 1.00 0.00 H new ATOM 519 N SER A 36 -16.656 2.571 10.547 1.00 0.00 N ATOM 520 CA SER A 36 -15.298 2.127 10.812 1.00 0.00 C ATOM 521 C SER A 36 -14.997 0.856 10.016 1.00 0.00 C ATOM 522 O SER A 36 -13.835 0.517 9.797 1.00 0.00 O ATOM 523 CB SER A 36 -15.082 1.881 12.307 1.00 0.00 C ATOM 524 OG SER A 36 -13.767 2.240 12.722 1.00 0.00 O ATOM 0 H SER A 36 -17.361 2.186 11.176 1.00 0.00 H new ATOM 0 HA SER A 36 -14.613 2.915 10.497 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.812 2.455 12.878 1.00 0.00 H new ATOM 0 HB3 SER A 36 -15.258 0.829 12.531 1.00 0.00 H new ATOM 0 HG SER A 36 -13.669 2.070 13.682 1.00 0.00 H new ATOM 530 N ARG A 37 -16.065 0.188 9.605 1.00 0.00 N ATOM 531 CA ARG A 37 -15.930 -1.039 8.837 1.00 0.00 C ATOM 532 C ARG A 37 -15.888 -0.726 7.340 1.00 0.00 C ATOM 533 O ARG A 37 -15.997 -1.628 6.511 1.00 0.00 O ATOM 534 CB ARG A 37 -17.090 -1.996 9.120 1.00 0.00 C ATOM 535 CG ARG A 37 -16.591 -3.434 9.267 1.00 0.00 C ATOM 536 CD ARG A 37 -17.029 -4.291 8.077 1.00 0.00 C ATOM 537 NE ARG A 37 -15.853 -4.959 7.474 1.00 0.00 N ATOM 538 CZ ARG A 37 -15.930 -6.014 6.635 1.00 0.00 C ATOM 539 NH1 ARG A 37 -17.129 -6.530 6.290 1.00 0.00 N ATOM 540 NH2 ARG A 37 -14.815 -6.533 6.156 1.00 0.00 N ATOM 0 H ARG A 37 -17.027 0.473 9.789 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.998 -1.518 9.137 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.604 -1.691 10.032 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.818 -1.941 8.310 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.504 -3.439 9.343 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -16.977 -3.864 10.191 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -17.754 -5.037 8.403 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.525 -3.668 7.333 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.927 -4.600 7.707 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.986 -6.123 6.664 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -17.178 -7.327 5.655 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.913 -6.137 6.421 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -14.855 -7.330 5.521 1.00 0.00 H new ATOM 553 N ALA A 38 -15.729 0.554 7.040 1.00 0.00 N ATOM 554 CA ALA A 38 -15.672 0.997 5.657 1.00 0.00 C ATOM 555 C ALA A 38 -14.399 0.454 5.005 1.00 0.00 C ATOM 556 O ALA A 38 -14.461 -0.213 3.974 1.00 0.00 O ATOM 557 CB ALA A 38 -15.748 2.524 5.606 1.00 0.00 C ATOM 0 H ALA A 38 -15.638 1.299 7.731 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.522 0.610 5.094 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.705 2.856 4.569 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.684 2.857 6.055 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -14.909 2.949 6.158 1.00 0.00 H new