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= -0.0798 X(o=-0.08,f=-0.0043) USER MOD Single : A 35 HIS : no HD1:sc= -0.241 X(o=-0.24,f=-0.24) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.659 2.217 12.944 1.00 0.00 N ATOM 303 CA ALA A 23 -38.024 1.404 13.968 1.00 0.00 C ATOM 304 C ALA A 23 -36.578 1.115 13.560 1.00 0.00 C ATOM 305 O ALA A 23 -35.820 0.523 14.326 1.00 0.00 O ATOM 306 CB ALA A 23 -38.837 0.125 14.180 1.00 0.00 C ATOM 0 HA ALA A 23 -37.998 1.936 14.919 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.361 -0.485 14.948 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.847 0.384 14.497 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.882 -0.436 13.247 1.00 0.00 H new ATOM 312 N GLN A 24 -36.240 1.547 12.354 1.00 0.00 N ATOM 313 CA GLN A 24 -34.898 1.343 11.835 1.00 0.00 C ATOM 314 C GLN A 24 -33.956 2.429 12.357 1.00 0.00 C ATOM 315 O GLN A 24 -32.762 2.415 12.061 1.00 0.00 O ATOM 316 CB GLN A 24 -34.901 1.308 10.305 1.00 0.00 C ATOM 317 CG GLN A 24 -33.904 0.274 9.778 1.00 0.00 C ATOM 318 CD GLN A 24 -34.600 -1.054 9.476 1.00 0.00 C ATOM 319 OE1 GLN A 24 -34.329 -2.078 10.082 1.00 0.00 O ATOM 320 NE2 GLN A 24 -35.509 -0.981 8.508 1.00 0.00 N ATOM 0 H GLN A 24 -36.872 2.037 11.721 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.537 0.377 12.187 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.902 1.070 9.945 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -34.648 2.294 9.915 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.426 0.652 8.874 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -33.115 0.116 10.514 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -35.687 -0.092 8.041 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -36.028 -1.814 8.232 1.00 0.00 H new ATOM 329 N ALA A 25 -34.528 3.345 13.125 1.00 0.00 N ATOM 330 CA ALA A 25 -33.753 4.436 13.691 1.00 0.00 C ATOM 331 C ALA A 25 -32.652 3.864 14.586 1.00 0.00 C ATOM 332 O ALA A 25 -31.662 4.538 14.865 1.00 0.00 O ATOM 333 CB ALA A 25 -34.686 5.385 14.447 1.00 0.00 C ATOM 0 H ALA A 25 -35.519 3.354 13.368 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.269 5.013 12.903 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.106 6.204 14.872 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.431 5.787 13.760 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.187 4.841 15.248 1.00 0.00 H new ATOM 339 N ARG A 26 -32.863 2.627 15.011 1.00 0.00 N ATOM 340 CA ARG A 26 -31.900 1.957 15.869 1.00 0.00 C ATOM 341 C ARG A 26 -30.649 1.582 15.072 1.00 0.00 C ATOM 342 O ARG A 26 -29.547 1.550 15.617 1.00 0.00 O ATOM 343 CB ARG A 26 -32.500 0.692 16.487 1.00 0.00 C ATOM 344 CG ARG A 26 -32.105 0.561 17.959 1.00 0.00 C ATOM 345 CD ARG A 26 -32.138 -0.901 18.408 1.00 0.00 C ATOM 346 NE ARG A 26 -32.471 -0.982 19.847 1.00 0.00 N ATOM 347 CZ ARG A 26 -32.244 -2.067 20.617 1.00 0.00 C ATOM 348 NH1 ARG A 26 -31.680 -3.175 20.091 1.00 0.00 N ATOM 349 NH2 ARG A 26 -32.582 -2.029 21.893 1.00 0.00 N ATOM 0 H ARG A 26 -33.686 2.071 14.778 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.632 2.647 16.669 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.586 0.720 16.399 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.158 -0.184 15.936 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.105 0.968 18.108 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -32.785 1.150 18.575 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -32.875 -1.452 17.824 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -31.171 -1.368 18.223 1.00 0.00 H new ATOM 0 HE ARG A 26 -32.899 -0.166 20.285 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -31.422 -3.197 19.104 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -31.512 -3.991 20.680 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -33.008 -1.188 22.283 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -32.417 -2.840 22.489 1.00 0.00 H new ATOM 362 N ALA A 27 -30.862 1.308 13.793 1.00 0.00 N ATOM 363 CA ALA A 27 -29.765 0.936 12.915 1.00 0.00 C ATOM 364 C ALA A 27 -28.875 2.157 12.673 1.00 0.00 C ATOM 365 O ALA A 27 -27.668 2.022 12.477 1.00 0.00 O ATOM 366 CB ALA A 27 -30.325 0.357 11.614 1.00 0.00 C ATOM 0 H ALA A 27 -31.777 1.336 13.344 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.149 0.164 13.377 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.502 0.078 10.956 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.926 -0.525 11.837 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.947 1.104 11.121 1.00 0.00 H new ATOM 372 N ARG A 28 -29.505 3.323 12.695 1.00 0.00 N ATOM 373 CA ARG A 28 -28.786 4.567 12.481 1.00 0.00 C ATOM 374 C ARG A 28 -27.735 4.767 13.574 1.00 0.00 C ATOM 375 O ARG A 28 -26.690 5.370 13.333 1.00 0.00 O ATOM 376 CB ARG A 28 -29.741 5.762 12.476 1.00 0.00 C ATOM 377 CG ARG A 28 -29.314 6.801 11.437 1.00 0.00 C ATOM 378 CD ARG A 28 -29.476 8.221 11.984 1.00 0.00 C ATOM 379 NE ARG A 28 -29.486 9.194 10.869 1.00 0.00 N ATOM 380 CZ ARG A 28 -30.057 10.416 10.935 1.00 0.00 C ATOM 381 NH1 ARG A 28 -30.671 10.825 12.066 1.00 0.00 N ATOM 382 NH2 ARG A 28 -30.006 11.204 9.878 1.00 0.00 N ATOM 0 H ARG A 28 -30.506 3.432 12.858 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.297 4.504 11.509 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.754 5.422 12.260 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.762 6.219 13.465 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.275 6.632 11.155 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -29.913 6.685 10.534 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -30.403 8.297 12.553 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -28.661 8.450 12.671 1.00 0.00 H new ATOM 0 HE ARG A 28 -29.033 8.925 9.996 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -30.706 10.209 12.879 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -31.100 11.750 12.108 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -29.540 10.887 9.028 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -30.432 12.130 9.911 1.00 0.00 H new ATOM 395 N GLU A 29 -28.048 4.250 14.753 1.00 0.00 N ATOM 396 CA GLU A 29 -27.143 4.365 15.885 1.00 0.00 C ATOM 397 C GLU A 29 -26.048 3.300 15.799 1.00 0.00 C ATOM 398 O GLU A 29 -24.960 3.478 16.344 1.00 0.00 O ATOM 399 CB GLU A 29 -27.905 4.263 17.208 1.00 0.00 C ATOM 400 CG GLU A 29 -27.669 5.504 18.073 1.00 0.00 C ATOM 401 CD GLU A 29 -27.975 5.213 19.543 1.00 0.00 C ATOM 402 OE1 GLU A 29 -27.063 5.237 20.383 1.00 0.00 O ATOM 403 OE2 GLU A 29 -29.213 4.956 19.802 1.00 0.00 O ATOM 0 H GLU A 29 -28.915 3.750 14.949 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.671 5.347 15.850 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.971 4.150 17.010 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.585 3.372 17.749 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -26.634 5.831 17.971 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -28.298 6.322 17.722 1.00 0.00 H new ATOM 411 N ARG A 30 -26.374 2.216 15.110 1.00 0.00 N ATOM 412 CA ARG A 30 -25.432 1.122 14.946 1.00 0.00 C ATOM 413 C ARG A 30 -24.590 1.332 13.685 1.00 0.00 C ATOM 414 O ARG A 30 -23.447 0.882 13.616 1.00 0.00 O ATOM 415 CB ARG A 30 -26.159 -0.221 14.848 1.00 0.00 C ATOM 416 CG ARG A 30 -26.222 -0.910 16.212 1.00 0.00 C ATOM 417 CD ARG A 30 -24.985 -1.781 16.445 1.00 0.00 C ATOM 418 NE ARG A 30 -24.201 -1.253 17.583 1.00 0.00 N ATOM 419 CZ ARG A 30 -24.437 -1.565 18.875 1.00 0.00 C ATOM 420 NH1 ARG A 30 -25.440 -2.407 19.204 1.00 0.00 N ATOM 421 NH2 ARG A 30 -23.673 -1.035 19.811 1.00 0.00 N ATOM 0 H ARG A 30 -27.277 2.072 14.659 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.784 1.108 15.822 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.169 -0.065 14.468 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.646 -0.865 14.134 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -26.296 -0.160 16.999 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.120 -1.525 16.272 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -25.287 -2.809 16.646 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -24.369 -1.800 15.546 1.00 0.00 H new ATOM 0 HE ARG A 30 -23.434 -0.613 17.379 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -26.026 -2.812 18.474 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -25.612 -2.638 20.183 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -22.917 -0.400 19.554 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -23.838 -1.260 20.792 1.00 0.00 H new ATOM 434 N GLU A 31 -25.188 2.014 12.720 1.00 0.00 N ATOM 435 CA GLU A 31 -24.507 2.289 11.466 1.00 0.00 C ATOM 436 C GLU A 31 -23.381 3.301 11.683 1.00 0.00 C ATOM 437 O GLU A 31 -22.418 3.338 10.918 1.00 0.00 O ATOM 438 CB GLU A 31 -25.492 2.784 10.404 1.00 0.00 C ATOM 439 CG GLU A 31 -24.989 2.460 8.996 1.00 0.00 C ATOM 440 CD GLU A 31 -26.057 2.773 7.947 1.00 0.00 C ATOM 441 OE1 GLU A 31 -26.163 3.921 7.492 1.00 0.00 O ATOM 442 OE2 GLU A 31 -26.794 1.771 7.604 1.00 0.00 O ATOM 0 H GLU A 31 -26.136 2.384 12.781 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.068 1.360 11.103 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.466 2.320 10.562 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -25.631 3.860 10.506 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -24.088 3.037 8.786 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -24.714 1.407 8.937 1.00 0.00 H new ATOM 450 N ARG A 32 -23.538 4.097 12.731 1.00 0.00 N ATOM 451 CA ARG A 32 -22.546 5.107 13.059 1.00 0.00 C ATOM 452 C ARG A 32 -21.188 4.452 13.319 1.00 0.00 C ATOM 453 O ARG A 32 -20.146 5.058 13.072 1.00 0.00 O ATOM 454 CB ARG A 32 -22.963 5.908 14.294 1.00 0.00 C ATOM 455 CG ARG A 32 -22.970 7.409 13.998 1.00 0.00 C ATOM 456 CD ARG A 32 -22.669 8.218 15.261 1.00 0.00 C ATOM 457 NE ARG A 32 -21.229 8.122 15.592 1.00 0.00 N ATOM 458 CZ ARG A 32 -20.664 8.682 16.682 1.00 0.00 C ATOM 459 NH1 ARG A 32 -21.414 9.385 17.558 1.00 0.00 N ATOM 460 NH2 ARG A 32 -19.368 8.533 16.880 1.00 0.00 N ATOM 0 H ARG A 32 -24.337 4.063 13.364 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.470 5.785 12.209 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.955 5.593 14.618 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.278 5.699 15.116 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.229 7.636 13.231 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -23.941 7.700 13.598 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -22.947 9.261 15.110 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -23.267 7.846 16.093 1.00 0.00 H new ATOM 0 HE ARG A 32 -20.626 7.600 14.956 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -22.415 9.496 17.398 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -20.979 9.805 18.379 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -18.808 8.001 16.214 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -18.926 8.950 17.699 1.00 0.00 H new ATOM 473 N LEU A 33 -21.244 3.224 13.812 1.00 0.00 N ATOM 474 CA LEU A 33 -20.031 2.481 14.108 1.00 0.00 C ATOM 475 C LEU A 33 -19.608 1.689 12.869 1.00 0.00 C ATOM 476 O LEU A 33 -18.486 1.191 12.800 1.00 0.00 O ATOM 477 CB LEU A 33 -20.223 1.615 15.355 1.00 0.00 C ATOM 478 CG LEU A 33 -19.189 1.802 16.467 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.857 1.791 17.844 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.076 0.757 16.361 1.00 0.00 C ATOM 0 H LEU A 33 -22.110 2.725 14.014 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.215 3.164 14.345 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.211 1.820 15.767 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.215 0.568 15.051 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.725 2.780 16.342 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -19.100 1.926 18.617 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.583 2.602 17.902 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.364 0.838 17.995 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -17.354 0.912 17.163 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -18.505 -0.241 16.447 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -17.575 0.855 15.398 1.00 0.00 H new ATOM 492 N ALA A 34 -20.529 1.599 11.921 1.00 0.00 N ATOM 493 CA ALA A 34 -20.266 0.876 10.689 1.00 0.00 C ATOM 494 C ALA A 34 -19.499 1.783 9.725 1.00 0.00 C ATOM 495 O ALA A 34 -19.244 1.406 8.582 1.00 0.00 O ATOM 496 CB ALA A 34 -21.587 0.380 10.096 1.00 0.00 C ATOM 0 H ALA A 34 -21.458 2.015 11.981 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.646 0.001 10.882 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.390 -0.163 9.171 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.079 -0.283 10.808 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.234 1.232 9.886 1.00 0.00 H new ATOM 502 N HIS A 35 -19.151 2.961 10.222 1.00 0.00 N ATOM 503 CA HIS A 35 -18.417 3.925 9.419 1.00 0.00 C ATOM 504 C HIS A 35 -16.914 3.711 9.607 1.00 0.00 C ATOM 505 O HIS A 35 -16.107 4.261 8.860 1.00 0.00 O ATOM 506 CB HIS A 35 -18.859 5.352 9.746 1.00 0.00 C ATOM 507 CG HIS A 35 -17.903 6.417 9.263 1.00 0.00 C ATOM 508 ND1 HIS A 35 -17.939 6.931 7.978 1.00 0.00 N ATOM 509 CD2 HIS A 35 -16.885 7.059 9.906 1.00 0.00 C ATOM 510 CE1 HIS A 35 -16.982 7.839 7.864 1.00 0.00 C ATOM 511 NE2 HIS A 35 -16.330 7.917 9.059 1.00 0.00 N ATOM 0 H HIS A 35 -19.364 3.270 11.171 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.641 3.771 8.363 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.838 5.529 9.302 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -18.977 5.447 10.825 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -16.582 6.897 10.930 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -16.757 8.417 6.980 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -15.545 8.534 9.268 1.00 0.00 H new ATOM 519 N SER A 36 -16.584 2.912 10.611 1.00 0.00 N ATOM 520 CA SER A 36 -15.192 2.619 10.908 1.00 0.00 C ATOM 521 C SER A 36 -14.740 1.381 10.130 1.00 0.00 C ATOM 522 O SER A 36 -13.544 1.167 9.937 1.00 0.00 O ATOM 523 CB SER A 36 -14.981 2.409 12.408 1.00 0.00 C ATOM 524 OG SER A 36 -14.375 3.542 13.026 1.00 0.00 O ATOM 0 H SER A 36 -17.257 2.458 11.229 1.00 0.00 H new ATOM 0 HA SER A 36 -14.590 3.474 10.600 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.940 2.206 12.884 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.355 1.531 12.567 1.00 0.00 H new ATOM 0 HG SER A 36 -14.259 3.369 13.984 1.00 0.00 H new ATOM 530 N ARG A 37 -15.721 0.598 9.705 1.00 0.00 N ATOM 531 CA ARG A 37 -15.440 -0.613 8.953 1.00 0.00 C ATOM 532 C ARG A 37 -15.402 -0.310 7.454 1.00 0.00 C ATOM 533 O ARG A 37 -15.397 -1.225 6.632 1.00 0.00 O ATOM 534 CB ARG A 37 -16.495 -1.687 9.223 1.00 0.00 C ATOM 535 CG ARG A 37 -15.847 -3.062 9.394 1.00 0.00 C ATOM 536 CD ARG A 37 -16.886 -4.178 9.266 1.00 0.00 C ATOM 537 NE ARG A 37 -17.215 -4.720 10.603 1.00 0.00 N ATOM 538 CZ ARG A 37 -17.912 -5.858 10.808 1.00 0.00 C ATOM 539 NH1 ARG A 37 -18.360 -6.585 9.763 1.00 0.00 N ATOM 540 NH2 ARG A 37 -18.149 -6.248 12.047 1.00 0.00 N ATOM 0 H ARG A 37 -16.712 0.779 9.867 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.468 -0.986 9.277 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.057 -1.432 10.121 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.208 -1.717 8.399 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.069 -3.197 8.643 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.363 -3.121 10.369 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -17.787 -3.794 8.789 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.501 -4.973 8.627 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.895 -4.201 11.421 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -18.173 -6.276 8.809 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.886 -7.444 9.927 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.807 -5.692 12.831 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.674 -7.105 12.220 1.00 0.00 H new ATOM 553 N ALA A 38 -15.376 0.978 7.144 1.00 0.00 N ATOM 554 CA ALA A 38 -15.339 1.413 5.758 1.00 0.00 C ATOM 555 C ALA A 38 -13.884 1.487 5.290 1.00 0.00 C ATOM 556 O ALA A 38 -13.496 0.796 4.349 1.00 0.00 O ATOM 557 CB ALA A 38 -16.063 2.754 5.624 1.00 0.00 C ATOM 0 H ALA A 38 -15.380 1.734 7.829 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.856 0.698 5.118 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -16.035 3.080 4.584 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.100 2.641 5.941 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.571 3.498 6.251 1.00 0.00 H new