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=-0.00316 X(o=-0.0032,f=0) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.685 2.039 12.918 1.00 0.00 N ATOM 303 CA ALA A 23 -38.093 1.193 13.941 1.00 0.00 C ATOM 304 C ALA A 23 -36.639 0.894 13.570 1.00 0.00 C ATOM 305 O ALA A 23 -35.913 0.273 14.345 1.00 0.00 O ATOM 306 CB ALA A 23 -38.928 -0.079 14.099 1.00 0.00 C ATOM 0 HA ALA A 23 -38.090 1.702 14.905 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.484 -0.713 14.866 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.944 0.187 14.391 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.952 -0.618 13.152 1.00 0.00 H new ATOM 312 N GLN A 24 -36.258 1.349 12.386 1.00 0.00 N ATOM 313 CA GLN A 24 -34.904 1.137 11.903 1.00 0.00 C ATOM 314 C GLN A 24 -33.994 2.282 12.355 1.00 0.00 C ATOM 315 O GLN A 24 -32.796 2.275 12.076 1.00 0.00 O ATOM 316 CB GLN A 24 -34.881 0.988 10.381 1.00 0.00 C ATOM 317 CG GLN A 24 -35.631 -0.272 9.943 1.00 0.00 C ATOM 318 CD GLN A 24 -34.684 -1.470 9.848 1.00 0.00 C ATOM 319 OE1 GLN A 24 -33.843 -1.560 8.969 1.00 0.00 O ATOM 320 NE2 GLN A 24 -34.865 -2.380 10.800 1.00 0.00 N ATOM 0 H GLN A 24 -36.863 1.864 11.746 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.528 0.208 12.332 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.335 1.865 9.919 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.849 0.942 10.032 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -36.428 -0.490 10.653 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -36.104 -0.100 8.976 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -35.588 -2.242 11.506 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -34.281 -3.216 10.824 1.00 0.00 H new ATOM 329 N ALA A 25 -34.599 3.239 13.045 1.00 0.00 N ATOM 330 CA ALA A 25 -33.858 4.388 13.537 1.00 0.00 C ATOM 331 C ALA A 25 -32.766 3.912 14.497 1.00 0.00 C ATOM 332 O ALA A 25 -31.796 4.627 14.742 1.00 0.00 O ATOM 333 CB ALA A 25 -34.825 5.373 14.198 1.00 0.00 C ATOM 0 H ALA A 25 -35.593 3.242 13.274 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.370 4.911 12.715 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.270 6.235 14.567 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.564 5.703 13.468 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.331 4.883 15.030 1.00 0.00 H new ATOM 339 N ARG A 26 -32.959 2.707 15.013 1.00 0.00 N ATOM 340 CA ARG A 26 -32.002 2.127 15.940 1.00 0.00 C ATOM 341 C ARG A 26 -30.728 1.717 15.199 1.00 0.00 C ATOM 342 O ARG A 26 -29.637 1.751 15.767 1.00 0.00 O ATOM 343 CB ARG A 26 -32.590 0.903 16.644 1.00 0.00 C ATOM 344 CG ARG A 26 -32.414 1.006 18.161 1.00 0.00 C ATOM 345 CD ARG A 26 -33.746 1.315 18.847 1.00 0.00 C ATOM 346 NE ARG A 26 -33.535 2.275 19.953 1.00 0.00 N ATOM 347 CZ ARG A 26 -33.336 3.599 19.779 1.00 0.00 C ATOM 348 NH1 ARG A 26 -33.320 4.132 18.538 1.00 0.00 N ATOM 349 NH2 ARG A 26 -33.157 4.365 20.839 1.00 0.00 N ATOM 0 H ARG A 26 -33.764 2.116 14.807 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.764 2.883 16.688 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.649 0.814 16.402 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.102 -0.001 16.278 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -32.010 0.071 18.548 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -31.691 1.787 18.395 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -34.449 1.729 18.124 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -34.188 0.396 19.232 1.00 0.00 H new ATOM 0 HE ARG A 26 -33.540 1.914 20.907 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -33.459 3.533 17.724 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -33.169 5.133 18.415 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -33.170 3.955 21.773 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -33.005 5.367 20.724 1.00 0.00 H new ATOM 362 N ALA A 27 -30.907 1.339 13.942 1.00 0.00 N ATOM 363 CA ALA A 27 -29.785 0.923 13.118 1.00 0.00 C ATOM 364 C ALA A 27 -28.915 2.140 12.797 1.00 0.00 C ATOM 365 O ALA A 27 -27.702 2.015 12.635 1.00 0.00 O ATOM 366 CB ALA A 27 -30.306 0.231 11.857 1.00 0.00 C ATOM 0 H ALA A 27 -31.813 1.312 13.474 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.163 0.204 13.651 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.464 -0.081 11.239 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.893 -0.643 12.138 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.932 0.923 11.294 1.00 0.00 H new ATOM 372 N ARG A 28 -29.569 3.290 12.714 1.00 0.00 N ATOM 373 CA ARG A 28 -28.870 4.528 12.416 1.00 0.00 C ATOM 374 C ARG A 28 -27.846 4.837 13.511 1.00 0.00 C ATOM 375 O ARG A 28 -26.809 5.441 13.243 1.00 0.00 O ATOM 376 CB ARG A 28 -29.848 5.698 12.298 1.00 0.00 C ATOM 377 CG ARG A 28 -29.409 6.672 11.203 1.00 0.00 C ATOM 378 CD ARG A 28 -30.461 7.761 10.982 1.00 0.00 C ATOM 379 NE ARG A 28 -30.538 8.107 9.545 1.00 0.00 N ATOM 380 CZ ARG A 28 -31.049 9.263 9.071 1.00 0.00 C ATOM 381 NH1 ARG A 28 -31.533 10.196 9.918 1.00 0.00 N ATOM 382 NH2 ARG A 28 -31.068 9.467 7.767 1.00 0.00 N ATOM 0 H ARG A 28 -30.575 3.390 12.848 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.359 4.398 11.462 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.846 5.321 12.075 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.911 6.222 13.252 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.459 7.130 11.479 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -29.243 6.128 10.273 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.433 7.416 11.334 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -30.207 8.647 11.565 1.00 0.00 H new ATOM 0 HE ARG A 28 -30.183 7.429 8.870 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -31.514 10.030 10.924 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -31.917 11.067 9.552 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -30.700 8.757 7.134 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -31.451 10.335 7.392 1.00 0.00 H new ATOM 395 N GLU A 29 -28.174 4.408 14.721 1.00 0.00 N ATOM 396 CA GLU A 29 -27.296 4.631 15.857 1.00 0.00 C ATOM 397 C GLU A 29 -26.178 3.587 15.877 1.00 0.00 C ATOM 398 O GLU A 29 -25.106 3.831 16.428 1.00 0.00 O ATOM 399 CB GLU A 29 -28.083 4.618 17.169 1.00 0.00 C ATOM 400 CG GLU A 29 -27.863 5.913 17.953 1.00 0.00 C ATOM 401 CD GLU A 29 -28.936 6.092 19.029 1.00 0.00 C ATOM 402 OE1 GLU A 29 -28.704 5.754 20.199 1.00 0.00 O ATOM 403 OE2 GLU A 29 -30.045 6.603 18.612 1.00 0.00 O ATOM 0 H GLU A 29 -29.035 3.907 14.939 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.843 5.617 15.753 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -29.145 4.492 16.959 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.774 3.765 17.774 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -26.877 5.898 18.417 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -27.882 6.763 17.271 1.00 0.00 H new ATOM 411 N ARG A 30 -26.468 2.445 15.270 1.00 0.00 N ATOM 412 CA ARG A 30 -25.500 1.362 15.212 1.00 0.00 C ATOM 413 C ARG A 30 -24.637 1.489 13.955 1.00 0.00 C ATOM 414 O ARG A 30 -23.484 1.061 13.944 1.00 0.00 O ATOM 415 CB ARG A 30 -26.198 0.001 15.208 1.00 0.00 C ATOM 416 CG ARG A 30 -26.276 -0.580 16.621 1.00 0.00 C ATOM 417 CD ARG A 30 -25.123 -1.552 16.879 1.00 0.00 C ATOM 418 NE ARG A 30 -24.079 -0.895 17.697 1.00 0.00 N ATOM 419 CZ ARG A 30 -23.164 -1.560 18.433 1.00 0.00 C ATOM 420 NH1 ARG A 30 -23.155 -2.910 18.460 1.00 0.00 N ATOM 421 NH2 ARG A 30 -22.277 -0.871 19.127 1.00 0.00 N ATOM 0 H ARG A 30 -27.359 2.246 14.814 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.869 1.432 16.098 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.203 0.105 14.798 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.658 -0.687 14.558 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -26.246 0.228 17.352 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.227 -1.095 16.754 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -25.493 -2.440 17.392 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -24.698 -1.885 15.932 1.00 0.00 H new ATOM 0 HE ARG A 30 -24.049 0.125 17.705 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -23.843 -3.435 17.921 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -22.460 -3.404 19.019 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -22.290 0.149 19.102 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -21.579 -1.358 19.688 1.00 0.00 H new ATOM 434 N GLU A 31 -25.227 2.080 12.927 1.00 0.00 N ATOM 435 CA GLU A 31 -24.526 2.269 11.669 1.00 0.00 C ATOM 436 C GLU A 31 -23.374 3.259 11.847 1.00 0.00 C ATOM 437 O GLU A 31 -22.446 3.289 11.039 1.00 0.00 O ATOM 438 CB GLU A 31 -25.485 2.736 10.572 1.00 0.00 C ATOM 439 CG GLU A 31 -25.527 1.733 9.416 1.00 0.00 C ATOM 440 CD GLU A 31 -26.776 1.937 8.558 1.00 0.00 C ATOM 441 OE1 GLU A 31 -26.853 2.913 7.796 1.00 0.00 O ATOM 442 OE2 GLU A 31 -27.689 1.037 8.701 1.00 0.00 O ATOM 0 H GLU A 31 -26.183 2.434 12.940 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.111 1.310 11.359 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.485 2.860 10.987 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -25.171 3.711 10.201 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -24.635 1.846 8.799 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -25.515 0.717 9.811 1.00 0.00 H new ATOM 450 N ARG A 32 -23.470 4.045 12.909 1.00 0.00 N ATOM 451 CA ARG A 32 -22.446 5.034 13.203 1.00 0.00 C ATOM 452 C ARG A 32 -21.088 4.354 13.389 1.00 0.00 C ATOM 453 O ARG A 32 -20.049 4.945 13.102 1.00 0.00 O ATOM 454 CB ARG A 32 -22.791 5.824 14.467 1.00 0.00 C ATOM 455 CG ARG A 32 -22.102 7.190 14.465 1.00 0.00 C ATOM 456 CD ARG A 32 -22.138 7.825 15.856 1.00 0.00 C ATOM 457 NE ARG A 32 -20.768 7.905 16.411 1.00 0.00 N ATOM 458 CZ ARG A 32 -19.884 8.879 16.107 1.00 0.00 C ATOM 459 NH1 ARG A 32 -20.220 9.865 15.248 1.00 0.00 N ATOM 460 NH2 ARG A 32 -18.687 8.853 16.661 1.00 0.00 N ATOM 0 H ARG A 32 -24.241 4.017 13.577 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.398 5.723 12.359 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.871 5.957 14.533 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.485 5.260 15.348 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.068 7.079 14.139 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.593 7.848 13.748 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -22.575 8.822 15.799 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -22.773 7.236 16.517 1.00 0.00 H new ATOM 0 HE ARG A 32 -20.473 7.179 17.064 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -21.147 9.878 14.824 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -19.546 10.597 15.023 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -18.441 8.104 17.309 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -18.008 9.582 16.442 1.00 0.00 H new ATOM 473 N LEU A 33 -21.142 3.119 13.868 1.00 0.00 N ATOM 474 CA LEU A 33 -19.929 2.352 14.096 1.00 0.00 C ATOM 475 C LEU A 33 -19.563 1.594 12.819 1.00 0.00 C ATOM 476 O LEU A 33 -18.451 1.084 12.693 1.00 0.00 O ATOM 477 CB LEU A 33 -20.088 1.451 15.322 1.00 0.00 C ATOM 478 CG LEU A 33 -19.012 1.590 16.401 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.466 0.951 17.715 1.00 0.00 C ATOM 480 CD2 LEU A 33 -17.676 1.020 15.919 1.00 0.00 C ATOM 0 H LEU A 33 -22.006 2.631 14.104 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.095 3.016 14.323 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.058 1.656 15.776 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.106 0.414 14.986 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.859 2.652 16.595 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -18.683 1.064 18.464 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.375 1.442 18.063 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -19.665 -0.109 17.555 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -16.928 1.131 16.704 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -17.796 -0.037 15.680 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -17.350 1.559 15.029 1.00 0.00 H new ATOM 492 N ALA A 34 -20.520 1.544 11.904 1.00 0.00 N ATOM 493 CA ALA A 34 -20.312 0.856 10.641 1.00 0.00 C ATOM 494 C ALA A 34 -19.568 1.783 9.677 1.00 0.00 C ATOM 495 O ALA A 34 -19.361 1.439 8.514 1.00 0.00 O ATOM 496 CB ALA A 34 -21.660 0.395 10.082 1.00 0.00 C ATOM 0 H ALA A 34 -21.441 1.969 12.012 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.698 -0.033 10.785 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.504 -0.121 9.135 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.135 -0.283 10.791 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.303 1.261 9.922 1.00 0.00 H new ATOM 502 N HIS A 35 -19.187 2.941 10.196 1.00 0.00 N ATOM 503 CA HIS A 35 -18.471 3.920 9.396 1.00 0.00 C ATOM 504 C HIS A 35 -16.965 3.683 9.522 1.00 0.00 C ATOM 505 O HIS A 35 -16.178 4.246 8.763 1.00 0.00 O ATOM 506 CB HIS A 35 -18.882 5.342 9.782 1.00 0.00 C ATOM 507 CG HIS A 35 -19.109 6.257 8.602 1.00 0.00 C ATOM 508 ND1 HIS A 35 -20.284 6.966 8.419 1.00 0.00 N ATOM 509 CD2 HIS A 35 -18.301 6.572 7.550 1.00 0.00 C ATOM 510 CE1 HIS A 35 -20.177 7.672 7.303 1.00 0.00 C ATOM 511 NE2 HIS A 35 -18.947 7.426 6.765 1.00 0.00 N ATOM 0 H HIS A 35 -19.361 3.223 11.161 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.736 3.800 8.345 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.796 5.297 10.375 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -18.109 5.772 10.419 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -17.304 6.191 7.383 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -20.931 8.327 6.891 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -18.584 7.831 5.902 1.00 0.00 H new ATOM 519 N SER A 36 -16.608 2.849 10.488 1.00 0.00 N ATOM 520 CA SER A 36 -15.210 2.530 10.724 1.00 0.00 C ATOM 521 C SER A 36 -14.804 1.312 9.892 1.00 0.00 C ATOM 522 O SER A 36 -13.619 1.090 9.649 1.00 0.00 O ATOM 523 CB SER A 36 -14.947 2.271 12.209 1.00 0.00 C ATOM 524 OG SER A 36 -13.751 2.902 12.657 1.00 0.00 O ATOM 0 H SER A 36 -17.263 2.384 11.117 1.00 0.00 H new ATOM 0 HA SER A 36 -14.608 3.386 10.421 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.791 2.635 12.795 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.878 1.197 12.383 1.00 0.00 H new ATOM 0 HG SER A 36 -13.619 2.714 13.610 1.00 0.00 H new ATOM 530 N ARG A 37 -15.810 0.555 9.479 1.00 0.00 N ATOM 531 CA ARG A 37 -15.572 -0.635 8.680 1.00 0.00 C ATOM 532 C ARG A 37 -15.575 -0.283 7.191 1.00 0.00 C ATOM 533 O ARG A 37 -15.611 -1.171 6.340 1.00 0.00 O ATOM 534 CB ARG A 37 -16.636 -1.700 8.948 1.00 0.00 C ATOM 535 CG ARG A 37 -16.007 -3.092 9.045 1.00 0.00 C ATOM 536 CD ARG A 37 -15.537 -3.383 10.472 1.00 0.00 C ATOM 537 NE ARG A 37 -14.906 -4.720 10.534 1.00 0.00 N ATOM 538 CZ ARG A 37 -13.648 -4.983 10.121 1.00 0.00 C ATOM 539 NH1 ARG A 37 -12.874 -4.000 9.612 1.00 0.00 N ATOM 540 NH2 ARG A 37 -13.185 -6.215 10.223 1.00 0.00 N ATOM 0 H ARG A 37 -16.792 0.743 9.683 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.597 -1.034 8.961 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.161 -1.469 9.875 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.378 -1.687 8.149 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -16.732 -3.845 8.736 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.163 -3.162 8.359 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.826 -2.621 10.792 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.383 -3.339 11.158 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.456 -5.491 10.912 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.239 -3.050 9.537 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.925 -4.207 9.302 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.776 -6.951 10.609 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.237 -6.431 9.915 1.00 0.00 H new ATOM 553 N ALA A 38 -15.539 1.013 6.921 1.00 0.00 N ATOM 554 CA ALA A 38 -15.538 1.493 5.550 1.00 0.00 C ATOM 555 C ALA A 38 -14.096 1.586 5.048 1.00 0.00 C ATOM 556 O ALA A 38 -13.731 0.933 4.071 1.00 0.00 O ATOM 557 CB ALA A 38 -16.268 2.835 5.477 1.00 0.00 C ATOM 0 H ALA A 38 -15.510 1.746 7.629 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.070 0.798 4.900 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -16.267 3.194 4.448 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.296 2.709 5.816 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.762 3.560 6.115 1.00 0.00 H new