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= -0.311 K(o=-0.31,f=-2.7!) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot -74:sc= 0.27 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.455 2.111 12.482 1.00 0.00 N ATOM 303 CA ALA A 23 -37.837 1.264 13.488 1.00 0.00 C ATOM 304 C ALA A 23 -36.374 1.019 13.113 1.00 0.00 C ATOM 305 O ALA A 23 -35.622 0.428 13.887 1.00 0.00 O ATOM 306 CB ALA A 23 -38.631 -0.037 13.620 1.00 0.00 C ATOM 0 HA ALA A 23 -37.851 1.753 14.462 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.167 -0.672 14.375 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.655 0.190 13.917 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.638 -0.558 12.662 1.00 0.00 H new ATOM 312 N GLN A 24 -36.014 1.486 11.927 1.00 0.00 N ATOM 313 CA GLN A 24 -34.655 1.325 11.440 1.00 0.00 C ATOM 314 C GLN A 24 -33.751 2.417 12.017 1.00 0.00 C ATOM 315 O GLN A 24 -32.550 2.438 11.752 1.00 0.00 O ATOM 316 CB GLN A 24 -34.615 1.332 9.911 1.00 0.00 C ATOM 317 CG GLN A 24 -35.356 0.122 9.338 1.00 0.00 C ATOM 318 CD GLN A 24 -34.375 -0.981 8.935 1.00 0.00 C ATOM 319 OE1 GLN A 24 -33.170 -0.793 8.897 1.00 0.00 O ATOM 320 NE2 GLN A 24 -34.957 -2.140 8.637 1.00 0.00 N ATOM 0 H GLN A 24 -36.640 1.976 11.289 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.283 0.357 11.776 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.066 2.251 9.536 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.580 1.324 9.571 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -36.058 -0.263 10.078 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -35.942 0.427 8.471 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -35.972 -2.229 8.689 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -34.388 -2.939 8.356 1.00 0.00 H new ATOM 329 N ALA A 25 -34.364 3.298 12.793 1.00 0.00 N ATOM 330 CA ALA A 25 -33.630 4.391 13.409 1.00 0.00 C ATOM 331 C ALA A 25 -32.555 3.819 14.335 1.00 0.00 C ATOM 332 O ALA A 25 -31.588 4.503 14.667 1.00 0.00 O ATOM 333 CB ALA A 25 -34.606 5.310 14.147 1.00 0.00 C ATOM 0 H ALA A 25 -35.361 3.278 13.010 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.127 4.991 12.651 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.056 6.130 14.609 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.331 5.713 13.440 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.127 4.743 14.918 1.00 0.00 H new ATOM 339 N ARG A 26 -32.760 2.570 14.727 1.00 0.00 N ATOM 340 CA ARG A 26 -31.820 1.898 15.608 1.00 0.00 C ATOM 341 C ARG A 26 -30.533 1.559 14.853 1.00 0.00 C ATOM 342 O ARG A 26 -29.453 1.533 15.440 1.00 0.00 O ATOM 343 CB ARG A 26 -32.422 0.613 16.179 1.00 0.00 C ATOM 344 CG ARG A 26 -31.971 0.390 17.624 1.00 0.00 C ATOM 345 CD ARG A 26 -32.008 -1.096 17.987 1.00 0.00 C ATOM 346 NE ARG A 26 -30.631 -1.607 18.170 1.00 0.00 N ATOM 347 CZ ARG A 26 -30.323 -2.911 18.334 1.00 0.00 C ATOM 348 NH1 ARG A 26 -31.294 -3.849 18.340 1.00 0.00 N ATOM 349 NH2 ARG A 26 -29.058 -3.255 18.489 1.00 0.00 N ATOM 0 H ARG A 26 -33.563 2.006 14.451 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.594 2.577 16.431 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.510 0.668 16.138 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.122 -0.237 15.566 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -30.960 0.775 17.757 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -32.617 0.950 18.301 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -32.583 -1.241 18.902 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -32.512 -1.658 17.201 1.00 0.00 H new ATOM 0 HE ARG A 26 -29.867 -0.931 18.172 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -32.269 -3.574 18.220 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -31.053 -4.832 18.464 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -28.331 -2.540 18.484 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -28.808 -4.236 18.614 1.00 0.00 H new ATOM 362 N ALA A 27 -30.692 1.307 13.562 1.00 0.00 N ATOM 363 CA ALA A 27 -29.557 0.970 12.720 1.00 0.00 C ATOM 364 C ALA A 27 -28.679 2.210 12.535 1.00 0.00 C ATOM 365 O ALA A 27 -27.464 2.097 12.382 1.00 0.00 O ATOM 366 CB ALA A 27 -30.058 0.407 11.388 1.00 0.00 C ATOM 0 H ALA A 27 -31.590 1.329 13.079 1.00 0.00 H new ATOM 0 HA ALA A 27 -28.946 0.200 13.190 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.206 0.154 10.756 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.652 -0.488 11.572 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.673 1.154 10.886 1.00 0.00 H new ATOM 372 N ARG A 28 -29.329 3.364 12.555 1.00 0.00 N ATOM 373 CA ARG A 28 -28.623 4.623 12.392 1.00 0.00 C ATOM 374 C ARG A 28 -27.618 4.820 13.529 1.00 0.00 C ATOM 375 O ARG A 28 -26.575 5.444 13.339 1.00 0.00 O ATOM 376 CB ARG A 28 -29.598 5.803 12.372 1.00 0.00 C ATOM 377 CG ARG A 28 -29.139 6.876 11.383 1.00 0.00 C ATOM 378 CD ARG A 28 -30.338 7.558 10.719 1.00 0.00 C ATOM 379 NE ARG A 28 -30.565 8.887 11.328 1.00 0.00 N ATOM 380 CZ ARG A 28 -31.312 9.096 12.433 1.00 0.00 C ATOM 381 NH1 ARG A 28 -31.911 8.062 13.060 1.00 0.00 N ATOM 382 NH2 ARG A 28 -31.448 10.327 12.890 1.00 0.00 N ATOM 0 H ARG A 28 -30.337 3.454 12.682 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.095 4.586 11.439 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.593 5.453 12.098 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.675 6.233 13.371 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.535 7.620 11.902 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -28.504 6.425 10.620 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -30.160 7.665 9.649 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -31.228 6.939 10.834 1.00 0.00 H new ATOM 0 HE ARG A 28 -30.130 9.696 10.885 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -31.801 7.114 12.700 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -32.474 8.228 13.894 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -30.992 11.103 12.409 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -32.009 10.502 13.724 1.00 0.00 H new ATOM 395 N GLU A 29 -27.967 4.275 14.685 1.00 0.00 N ATOM 396 CA GLU A 29 -27.109 4.383 15.852 1.00 0.00 C ATOM 397 C GLU A 29 -25.993 3.337 15.789 1.00 0.00 C ATOM 398 O GLU A 29 -24.930 3.522 16.379 1.00 0.00 O ATOM 399 CB GLU A 29 -27.918 4.243 17.143 1.00 0.00 C ATOM 400 CG GLU A 29 -27.304 5.079 18.268 1.00 0.00 C ATOM 401 CD GLU A 29 -28.226 6.237 18.657 1.00 0.00 C ATOM 402 OE1 GLU A 29 -28.874 6.186 19.712 1.00 0.00 O ATOM 403 OE2 GLU A 29 -28.254 7.216 17.817 1.00 0.00 O ATOM 0 H GLU A 29 -28.832 3.757 14.838 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.654 5.373 15.853 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.946 4.561 16.968 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.954 3.195 17.442 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -27.121 4.447 19.137 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -26.338 5.470 17.949 1.00 0.00 H new ATOM 411 N ARG A 30 -26.274 2.262 15.068 1.00 0.00 N ATOM 412 CA ARG A 30 -25.308 1.187 14.920 1.00 0.00 C ATOM 413 C ARG A 30 -24.422 1.433 13.697 1.00 0.00 C ATOM 414 O ARG A 30 -23.270 1.004 13.663 1.00 0.00 O ATOM 415 CB ARG A 30 -26.008 -0.166 14.770 1.00 0.00 C ATOM 416 CG ARG A 30 -26.111 -0.882 16.118 1.00 0.00 C ATOM 417 CD ARG A 30 -25.994 -2.398 15.944 1.00 0.00 C ATOM 418 NE ARG A 30 -24.651 -2.854 16.367 1.00 0.00 N ATOM 419 CZ ARG A 30 -24.166 -4.094 16.141 1.00 0.00 C ATOM 420 NH1 ARG A 30 -24.913 -5.013 15.493 1.00 0.00 N ATOM 421 NH2 ARG A 30 -22.952 -4.393 16.563 1.00 0.00 N ATOM 0 H ARG A 30 -27.157 2.112 14.580 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.693 1.168 15.820 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.005 -0.020 14.355 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.457 -0.788 14.065 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.324 -0.527 16.783 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.062 -0.639 16.591 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -26.760 -2.900 16.534 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -26.167 -2.667 14.902 1.00 0.00 H new ATOM 0 HE ARG A 30 -24.054 -2.190 16.860 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -25.850 -4.773 15.170 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -24.540 -5.948 15.326 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -22.395 -3.692 17.052 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -22.571 -5.325 16.400 1.00 0.00 H new ATOM 434 N GLU A 31 -24.994 2.125 12.722 1.00 0.00 N ATOM 435 CA GLU A 31 -24.271 2.434 11.500 1.00 0.00 C ATOM 436 C GLU A 31 -23.120 3.398 11.794 1.00 0.00 C ATOM 437 O GLU A 31 -22.145 3.453 11.046 1.00 0.00 O ATOM 438 CB GLU A 31 -25.211 3.009 10.438 1.00 0.00 C ATOM 439 CG GLU A 31 -25.823 1.895 9.586 1.00 0.00 C ATOM 440 CD GLU A 31 -24.930 1.567 8.387 1.00 0.00 C ATOM 441 OE1 GLU A 31 -25.285 1.892 7.244 1.00 0.00 O ATOM 442 OE2 GLU A 31 -23.832 0.955 8.676 1.00 0.00 O ATOM 0 H GLU A 31 -25.950 2.480 12.754 1.00 0.00 H new ATOM 0 HA GLU A 31 -23.852 1.509 11.104 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.004 3.580 10.920 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.663 3.701 9.799 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -25.963 1.002 10.195 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -26.809 2.200 9.237 1.00 0.00 H new ATOM 450 N ARG A 32 -23.272 4.134 12.885 1.00 0.00 N ATOM 451 CA ARG A 32 -22.257 5.093 13.287 1.00 0.00 C ATOM 452 C ARG A 32 -20.923 4.384 13.531 1.00 0.00 C ATOM 453 O ARG A 32 -19.860 4.971 13.339 1.00 0.00 O ATOM 454 CB ARG A 32 -22.673 5.835 14.559 1.00 0.00 C ATOM 455 CG ARG A 32 -21.671 6.939 14.902 1.00 0.00 C ATOM 456 CD ARG A 32 -22.373 8.136 15.546 1.00 0.00 C ATOM 457 NE ARG A 32 -22.296 9.311 14.650 1.00 0.00 N ATOM 458 CZ ARG A 32 -21.241 10.151 14.594 1.00 0.00 C ATOM 459 NH1 ARG A 32 -20.164 9.953 15.383 1.00 0.00 N ATOM 460 NH2 ARG A 32 -21.278 11.170 13.755 1.00 0.00 N ATOM 0 H ARG A 32 -24.082 4.086 13.503 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.145 5.816 12.479 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.664 6.268 14.424 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.742 5.131 15.389 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -20.913 6.549 15.581 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -21.154 7.260 13.998 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -23.416 7.891 15.749 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -21.908 8.368 16.504 1.00 0.00 H new ATOM 0 HE ARG A 32 -23.089 9.498 14.037 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -20.143 9.163 16.028 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -19.371 10.593 15.334 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -22.095 11.313 13.162 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -20.489 11.814 13.700 1.00 0.00 H new ATOM 473 N LEU A 33 -21.024 3.132 13.951 1.00 0.00 N ATOM 474 CA LEU A 33 -19.839 2.336 14.223 1.00 0.00 C ATOM 475 C LEU A 33 -19.415 1.608 12.947 1.00 0.00 C ATOM 476 O LEU A 33 -18.305 1.082 12.867 1.00 0.00 O ATOM 477 CB LEU A 33 -20.081 1.404 15.412 1.00 0.00 C ATOM 478 CG LEU A 33 -19.064 1.492 16.552 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.300 2.742 17.402 1.00 0.00 C ATOM 480 CD2 LEU A 33 -19.072 0.216 17.395 1.00 0.00 C ATOM 0 H LEU A 33 -21.908 2.649 14.110 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.008 2.978 14.515 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.071 1.615 15.818 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.098 0.378 15.046 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.069 1.582 16.115 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -18.564 2.780 18.205 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -19.203 3.630 16.778 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.302 2.707 17.830 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -18.340 0.306 18.198 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -20.064 0.069 17.823 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -18.818 -0.637 16.766 1.00 0.00 H new ATOM 492 N ALA A 34 -20.320 1.600 11.979 1.00 0.00 N ATOM 493 CA ALA A 34 -20.053 0.944 10.710 1.00 0.00 C ATOM 494 C ALA A 34 -19.242 1.884 9.816 1.00 0.00 C ATOM 495 O ALA A 34 -18.976 1.569 8.657 1.00 0.00 O ATOM 496 CB ALA A 34 -21.375 0.523 10.065 1.00 0.00 C ATOM 0 H ALA A 34 -21.239 2.037 12.048 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.462 0.041 10.862 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.175 0.031 9.113 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -21.899 -0.166 10.727 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -21.994 1.404 9.895 1.00 0.00 H new ATOM 502 N HIS A 35 -18.871 3.020 10.388 1.00 0.00 N ATOM 503 CA HIS A 35 -18.096 4.008 9.657 1.00 0.00 C ATOM 504 C HIS A 35 -16.603 3.741 9.859 1.00 0.00 C ATOM 505 O HIS A 35 -15.767 4.310 9.160 1.00 0.00 O ATOM 506 CB HIS A 35 -18.504 5.426 10.061 1.00 0.00 C ATOM 507 CG HIS A 35 -19.511 6.064 9.133 1.00 0.00 C ATOM 508 ND1 HIS A 35 -19.144 6.844 8.051 1.00 0.00 N ATOM 509 CD2 HIS A 35 -20.874 6.027 9.136 1.00 0.00 C ATOM 510 CE1 HIS A 35 -20.245 7.254 7.438 1.00 0.00 C ATOM 511 NE2 HIS A 35 -21.316 6.747 8.113 1.00 0.00 N ATOM 0 H HIS A 35 -19.093 3.278 11.350 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.304 3.922 8.591 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -18.919 5.400 11.069 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.613 6.052 10.099 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -21.490 5.501 9.850 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -20.287 7.880 6.559 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -22.296 6.897 7.871 1.00 0.00 H new ATOM 519 N SER A 36 -16.314 2.874 10.819 1.00 0.00 N ATOM 520 CA SER A 36 -14.937 2.525 11.122 1.00 0.00 C ATOM 521 C SER A 36 -14.505 1.323 10.280 1.00 0.00 C ATOM 522 O SER A 36 -13.312 1.086 10.095 1.00 0.00 O ATOM 523 CB SER A 36 -14.761 2.220 12.611 1.00 0.00 C ATOM 524 OG SER A 36 -15.216 0.912 12.946 1.00 0.00 O ATOM 0 H SER A 36 -17.010 2.403 11.397 1.00 0.00 H new ATOM 0 HA SER A 36 -14.306 3.379 10.876 1.00 0.00 H new ATOM 0 HB2 SER A 36 -13.709 2.317 12.879 1.00 0.00 H new ATOM 0 HB3 SER A 36 -15.309 2.956 13.199 1.00 0.00 H new ATOM 0 HG SER A 36 -16.196 0.895 12.941 1.00 0.00 H new ATOM 530 N ARG A 37 -15.499 0.595 9.792 1.00 0.00 N ATOM 531 CA ARG A 37 -15.237 -0.577 8.974 1.00 0.00 C ATOM 532 C ARG A 37 -15.161 -0.187 7.497 1.00 0.00 C ATOM 533 O ARG A 37 -15.165 -1.051 6.622 1.00 0.00 O ATOM 534 CB ARG A 37 -16.327 -1.634 9.160 1.00 0.00 C ATOM 535 CG ARG A 37 -15.721 -3.035 9.259 1.00 0.00 C ATOM 536 CD ARG A 37 -15.846 -3.587 10.681 1.00 0.00 C ATOM 537 NE ARG A 37 -14.713 -3.116 11.508 1.00 0.00 N ATOM 538 CZ ARG A 37 -13.487 -3.682 11.504 1.00 0.00 C ATOM 539 NH1 ARG A 37 -13.226 -4.745 10.715 1.00 0.00 N ATOM 540 NH2 ARG A 37 -12.548 -3.179 12.284 1.00 0.00 N ATOM 0 H ARG A 37 -16.487 0.794 9.947 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.283 -0.996 9.292 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -16.899 -1.417 10.062 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.024 -1.594 8.323 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -16.224 -3.703 8.560 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.671 -3.002 8.969 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.789 -3.265 11.123 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.861 -4.677 10.657 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.868 -2.314 12.119 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.958 -5.127 10.116 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.297 -5.167 10.718 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -12.754 -2.375 12.877 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -11.616 -3.594 12.293 1.00 0.00 H new ATOM 553 N ALA A 38 -15.093 1.116 7.264 1.00 0.00 N ATOM 554 CA ALA A 38 -15.016 1.631 5.908 1.00 0.00 C ATOM 555 C ALA A 38 -13.548 1.741 5.491 1.00 0.00 C ATOM 556 O ALA A 38 -13.126 1.111 4.522 1.00 0.00 O ATOM 557 CB ALA A 38 -15.746 2.974 5.830 1.00 0.00 C ATOM 0 H ALA A 38 -15.090 1.830 7.992 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.507 0.952 5.211 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.688 3.361 4.813 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.791 2.837 6.107 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.279 3.682 6.514 1.00 0.00 H new