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= -0.212 K(o=-0.21,f=-2.5!) USER MOD Single : A 35 HIS : no HD1:sc=-0.00378 X(o=-0.0038,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.452 2.052 12.499 1.00 0.00 N ATOM 303 CA ALA A 23 -37.888 1.122 13.463 1.00 0.00 C ATOM 304 C ALA A 23 -36.426 0.849 13.106 1.00 0.00 C ATOM 305 O ALA A 23 -35.716 0.177 13.854 1.00 0.00 O ATOM 306 CB ALA A 23 -38.730 -0.155 13.492 1.00 0.00 C ATOM 0 HA ALA A 23 -37.908 1.549 14.466 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.308 -0.853 14.215 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.753 0.090 13.779 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.731 -0.613 12.503 1.00 0.00 H new ATOM 312 N GLN A 24 -36.018 1.383 11.964 1.00 0.00 N ATOM 313 CA GLN A 24 -34.653 1.204 11.500 1.00 0.00 C ATOM 314 C GLN A 24 -33.756 2.314 12.050 1.00 0.00 C ATOM 315 O GLN A 24 -32.551 2.325 11.802 1.00 0.00 O ATOM 316 CB GLN A 24 -34.595 1.160 9.972 1.00 0.00 C ATOM 317 CG GLN A 24 -34.528 -0.283 9.467 1.00 0.00 C ATOM 318 CD GLN A 24 -35.885 -0.739 8.926 1.00 0.00 C ATOM 319 OE1 GLN A 24 -36.871 -0.022 8.967 1.00 0.00 O ATOM 320 NE2 GLN A 24 -35.880 -1.968 8.419 1.00 0.00 N ATOM 0 H GLN A 24 -36.609 1.940 11.346 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.286 0.248 11.873 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.474 1.654 9.557 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.723 1.713 9.622 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.775 -0.363 8.683 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -34.216 -0.941 10.278 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -35.019 -2.515 8.416 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -36.737 -2.364 8.033 1.00 0.00 H new ATOM 329 N ALA A 25 -34.378 3.222 12.789 1.00 0.00 N ATOM 330 CA ALA A 25 -33.650 4.334 13.377 1.00 0.00 C ATOM 331 C ALA A 25 -32.568 3.792 14.313 1.00 0.00 C ATOM 332 O ALA A 25 -31.605 4.491 14.624 1.00 0.00 O ATOM 333 CB ALA A 25 -34.631 5.263 14.095 1.00 0.00 C ATOM 0 H ALA A 25 -35.377 3.210 12.994 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.153 4.920 12.604 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.086 6.097 14.536 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.361 5.644 13.380 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.147 4.711 14.881 1.00 0.00 H new ATOM 339 N ARG A 26 -32.763 2.552 14.735 1.00 0.00 N ATOM 340 CA ARG A 26 -31.816 1.908 15.630 1.00 0.00 C ATOM 341 C ARG A 26 -30.529 1.561 14.879 1.00 0.00 C ATOM 342 O ARG A 26 -29.447 1.558 15.463 1.00 0.00 O ATOM 343 CB ARG A 26 -32.407 0.632 16.232 1.00 0.00 C ATOM 344 CG ARG A 26 -31.990 0.473 17.695 1.00 0.00 C ATOM 345 CD ARG A 26 -31.183 -0.811 17.899 1.00 0.00 C ATOM 346 NE ARG A 26 -30.349 -0.697 19.116 1.00 0.00 N ATOM 347 CZ ARG A 26 -29.869 -1.753 19.807 1.00 0.00 C ATOM 348 NH1 ARG A 26 -30.138 -3.013 19.406 1.00 0.00 N ATOM 349 NH2 ARG A 26 -29.133 -1.534 20.881 1.00 0.00 N ATOM 0 H ARG A 26 -33.563 1.975 14.474 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.594 2.607 16.436 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.494 0.662 16.161 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.074 -0.233 15.659 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.395 1.333 18.003 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -32.876 0.454 18.329 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -31.857 -1.663 17.988 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -30.550 -0.994 17.031 1.00 0.00 H new ATOM 0 HE ARG A 26 -30.122 0.238 19.454 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -30.708 -3.173 18.575 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -29.772 -3.805 19.934 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -28.935 -0.578 21.177 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -28.763 -2.321 21.414 1.00 0.00 H new ATOM 362 N ALA A 27 -30.689 1.277 13.594 1.00 0.00 N ATOM 363 CA ALA A 27 -29.554 0.929 12.758 1.00 0.00 C ATOM 364 C ALA A 27 -28.686 2.170 12.541 1.00 0.00 C ATOM 365 O ALA A 27 -27.470 2.063 12.388 1.00 0.00 O ATOM 366 CB ALA A 27 -30.054 0.330 11.441 1.00 0.00 C ATOM 0 H ALA A 27 -31.588 1.281 13.112 1.00 0.00 H new ATOM 0 HA ALA A 27 -28.936 0.175 13.245 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.202 0.069 10.813 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.640 -0.565 11.648 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.676 1.059 10.923 1.00 0.00 H new ATOM 372 N ARG A 28 -29.344 3.320 12.536 1.00 0.00 N ATOM 373 CA ARG A 28 -28.648 4.580 12.341 1.00 0.00 C ATOM 374 C ARG A 28 -27.642 4.811 13.470 1.00 0.00 C ATOM 375 O ARG A 28 -26.604 5.438 13.262 1.00 0.00 O ATOM 376 CB ARG A 28 -29.631 5.751 12.296 1.00 0.00 C ATOM 377 CG ARG A 28 -29.224 6.769 11.229 1.00 0.00 C ATOM 378 CD ARG A 28 -29.398 8.200 11.742 1.00 0.00 C ATOM 379 NE ARG A 28 -30.257 8.969 10.814 1.00 0.00 N ATOM 380 CZ ARG A 28 -30.235 10.315 10.701 1.00 0.00 C ATOM 381 NH1 ARG A 28 -29.397 11.052 11.459 1.00 0.00 N ATOM 382 NH2 ARG A 28 -31.047 10.898 9.839 1.00 0.00 N ATOM 0 H ARG A 28 -30.352 3.405 12.664 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.123 4.524 11.387 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.634 5.380 12.086 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.668 6.236 13.271 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.185 6.605 10.943 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -29.828 6.624 10.333 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.843 8.187 12.737 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -28.425 8.683 11.835 1.00 0.00 H new ATOM 0 HE ARG A 28 -30.906 8.450 10.223 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -28.774 10.593 12.124 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -29.387 12.068 11.368 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -31.678 10.333 9.271 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -31.043 11.913 9.741 1.00 0.00 H new ATOM 395 N GLU A 29 -27.984 4.291 14.639 1.00 0.00 N ATOM 396 CA GLU A 29 -27.123 4.432 15.801 1.00 0.00 C ATOM 397 C GLU A 29 -26.000 3.394 15.760 1.00 0.00 C ATOM 398 O GLU A 29 -24.936 3.600 16.342 1.00 0.00 O ATOM 399 CB GLU A 29 -27.928 4.318 17.097 1.00 0.00 C ATOM 400 CG GLU A 29 -27.798 5.590 17.938 1.00 0.00 C ATOM 401 CD GLU A 29 -27.573 5.252 19.413 1.00 0.00 C ATOM 402 OE1 GLU A 29 -28.131 4.266 19.915 1.00 0.00 O ATOM 403 OE2 GLU A 29 -26.784 6.056 20.042 1.00 0.00 O ATOM 0 H GLU A 29 -28.845 3.771 14.807 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.674 5.425 15.777 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.977 4.138 16.863 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.579 3.460 17.672 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -26.967 6.191 17.568 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -28.700 6.193 17.833 1.00 0.00 H new ATOM 411 N ARG A 30 -26.275 2.300 15.065 1.00 0.00 N ATOM 412 CA ARG A 30 -25.301 1.228 14.940 1.00 0.00 C ATOM 413 C ARG A 30 -24.421 1.453 13.709 1.00 0.00 C ATOM 414 O ARG A 30 -23.266 1.031 13.682 1.00 0.00 O ATOM 415 CB ARG A 30 -25.991 -0.132 14.823 1.00 0.00 C ATOM 416 CG ARG A 30 -26.086 -0.817 16.188 1.00 0.00 C ATOM 417 CD ARG A 30 -25.099 -1.982 16.287 1.00 0.00 C ATOM 418 NE ARG A 30 -24.831 -2.300 17.707 1.00 0.00 N ATOM 419 CZ ARG A 30 -25.732 -2.865 18.539 1.00 0.00 C ATOM 420 NH1 ARG A 30 -26.968 -3.181 18.098 1.00 0.00 N ATOM 421 NH2 ARG A 30 -25.384 -3.105 19.790 1.00 0.00 N ATOM 0 H ARG A 30 -27.158 2.133 14.583 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.684 1.233 15.839 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -26.990 -0.002 14.407 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.437 -0.767 14.131 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.880 -0.094 16.977 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.101 -1.181 16.346 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -25.505 -2.857 15.780 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -24.168 -1.725 15.782 1.00 0.00 H new ATOM 0 HE ARG A 30 -23.908 -2.079 18.081 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -27.227 -2.993 17.130 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -27.643 -3.608 18.733 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -24.447 -2.864 20.114 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -26.052 -3.531 20.432 1.00 0.00 H new ATOM 434 N GLU A 31 -25.000 2.117 12.719 1.00 0.00 N ATOM 435 CA GLU A 31 -24.282 2.402 11.489 1.00 0.00 C ATOM 436 C GLU A 31 -23.138 3.381 11.757 1.00 0.00 C ATOM 437 O GLU A 31 -22.158 3.415 11.013 1.00 0.00 O ATOM 438 CB GLU A 31 -25.228 2.945 10.416 1.00 0.00 C ATOM 439 CG GLU A 31 -24.615 2.804 9.021 1.00 0.00 C ATOM 440 CD GLU A 31 -25.605 2.160 8.049 1.00 0.00 C ATOM 441 OE1 GLU A 31 -26.418 2.865 7.434 1.00 0.00 O ATOM 442 OE2 GLU A 31 -25.509 0.877 7.943 1.00 0.00 O ATOM 0 H GLU A 31 -25.958 2.466 12.744 1.00 0.00 H new ATOM 0 HA GLU A 31 -23.857 1.471 11.115 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.176 2.408 10.456 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -25.447 3.994 10.616 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -24.320 3.785 8.649 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -23.710 2.199 9.077 1.00 0.00 H new ATOM 450 N ARG A 32 -23.299 4.153 12.821 1.00 0.00 N ATOM 451 CA ARG A 32 -22.291 5.130 13.197 1.00 0.00 C ATOM 452 C ARG A 32 -20.954 4.437 13.466 1.00 0.00 C ATOM 453 O ARG A 32 -19.893 5.028 13.270 1.00 0.00 O ATOM 454 CB ARG A 32 -22.715 5.908 14.444 1.00 0.00 C ATOM 455 CG ARG A 32 -22.107 7.312 14.448 1.00 0.00 C ATOM 456 CD ARG A 32 -23.143 8.357 14.868 1.00 0.00 C ATOM 457 NE ARG A 32 -22.518 9.697 14.916 1.00 0.00 N ATOM 458 CZ ARG A 32 -22.273 10.457 13.827 1.00 0.00 C ATOM 459 NH1 ARG A 32 -22.598 10.014 12.595 1.00 0.00 N ATOM 460 NH2 ARG A 32 -21.710 11.641 13.987 1.00 0.00 N ATOM 0 H ARG A 32 -24.113 4.122 13.435 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.181 5.829 12.367 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.802 5.979 14.481 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.400 5.369 15.338 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.257 7.342 15.130 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -21.727 7.550 13.455 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -23.975 8.360 14.164 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -23.553 8.102 15.845 1.00 0.00 H new ATOM 0 HE ARG A 32 -22.256 10.070 15.828 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -23.032 9.098 12.480 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -22.409 10.595 11.778 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -21.467 11.968 14.922 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -21.518 12.228 13.175 1.00 0.00 H new ATOM 473 N LEU A 33 -21.049 3.192 13.913 1.00 0.00 N ATOM 474 CA LEU A 33 -19.860 2.412 14.211 1.00 0.00 C ATOM 475 C LEU A 33 -19.424 1.654 12.956 1.00 0.00 C ATOM 476 O LEU A 33 -18.311 1.133 12.896 1.00 0.00 O ATOM 477 CB LEU A 33 -20.102 1.509 15.422 1.00 0.00 C ATOM 478 CG LEU A 33 -19.092 1.635 16.565 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.709 2.359 17.764 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.527 0.266 16.951 1.00 0.00 C ATOM 0 H LEU A 33 -21.931 2.705 14.076 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.035 3.067 14.490 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.096 1.722 15.816 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.109 0.473 15.082 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.256 2.242 16.217 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -18.971 2.435 18.562 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.023 3.359 17.463 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.573 1.799 18.122 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -17.812 0.384 17.765 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -19.340 -0.385 17.273 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -18.027 -0.177 16.090 1.00 0.00 H new ATOM 492 N ALA A 34 -20.324 1.616 11.984 1.00 0.00 N ATOM 493 CA ALA A 34 -20.046 0.930 10.734 1.00 0.00 C ATOM 494 C ALA A 34 -19.236 1.851 9.820 1.00 0.00 C ATOM 495 O ALA A 34 -18.962 1.508 8.672 1.00 0.00 O ATOM 496 CB ALA A 34 -21.362 0.483 10.093 1.00 0.00 C ATOM 0 H ALA A 34 -21.246 2.049 12.037 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.449 0.035 10.912 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.153 -0.032 9.155 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -21.885 -0.193 10.769 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -21.986 1.355 9.897 1.00 0.00 H new ATOM 502 N HIS A 35 -18.875 3.004 10.366 1.00 0.00 N ATOM 503 CA HIS A 35 -18.102 3.978 9.614 1.00 0.00 C ATOM 504 C HIS A 35 -16.609 3.725 9.831 1.00 0.00 C ATOM 505 O HIS A 35 -15.772 4.282 9.122 1.00 0.00 O ATOM 506 CB HIS A 35 -18.521 5.403 9.979 1.00 0.00 C ATOM 507 CG HIS A 35 -18.349 6.400 8.858 1.00 0.00 C ATOM 508 ND1 HIS A 35 -17.488 7.481 8.941 1.00 0.00 N ATOM 509 CD2 HIS A 35 -18.936 6.468 7.628 1.00 0.00 C ATOM 510 CE1 HIS A 35 -17.562 8.162 7.807 1.00 0.00 C ATOM 511 NE2 HIS A 35 -18.460 7.533 6.995 1.00 0.00 N ATOM 0 H HIS A 35 -19.104 3.285 11.320 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.304 3.864 8.549 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.566 5.396 10.288 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.937 5.734 10.838 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -19.664 5.773 7.236 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -17.009 9.058 7.567 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -18.722 7.832 6.056 1.00 0.00 H new ATOM 519 N SER A 36 -16.320 2.885 10.814 1.00 0.00 N ATOM 520 CA SER A 36 -14.943 2.551 11.133 1.00 0.00 C ATOM 521 C SER A 36 -14.498 1.331 10.324 1.00 0.00 C ATOM 522 O SER A 36 -13.303 1.098 10.153 1.00 0.00 O ATOM 523 CB SER A 36 -14.773 2.286 12.630 1.00 0.00 C ATOM 524 OG SER A 36 -13.454 2.583 13.079 1.00 0.00 O ATOM 0 H SER A 36 -17.017 2.426 11.400 1.00 0.00 H new ATOM 0 HA SER A 36 -14.315 3.402 10.868 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.490 2.888 13.188 1.00 0.00 H new ATOM 0 HB3 SER A 36 -15.001 1.241 12.841 1.00 0.00 H new ATOM 0 HG SER A 36 -13.387 2.402 14.040 1.00 0.00 H new ATOM 530 N ARG A 37 -15.485 0.586 9.848 1.00 0.00 N ATOM 531 CA ARG A 37 -15.210 -0.604 9.061 1.00 0.00 C ATOM 532 C ARG A 37 -15.128 -0.250 7.574 1.00 0.00 C ATOM 533 O ARG A 37 -15.122 -1.136 6.721 1.00 0.00 O ATOM 534 CB ARG A 37 -16.296 -1.663 9.266 1.00 0.00 C ATOM 535 CG ARG A 37 -15.682 -3.058 9.401 1.00 0.00 C ATOM 536 CD ARG A 37 -16.731 -4.076 9.854 1.00 0.00 C ATOM 537 NE ARG A 37 -16.508 -4.435 11.272 1.00 0.00 N ATOM 538 CZ ARG A 37 -17.414 -5.076 12.042 1.00 0.00 C ATOM 539 NH1 ARG A 37 -18.613 -5.433 11.536 1.00 0.00 N ATOM 540 NH2 ARG A 37 -17.109 -5.347 13.297 1.00 0.00 N ATOM 0 H ARG A 37 -16.475 0.783 9.992 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.255 -1.009 9.395 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -16.874 -1.428 10.160 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -16.989 -1.646 8.425 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.259 -3.367 8.445 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.862 -3.031 10.119 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -17.731 -3.661 9.728 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.676 -4.969 9.231 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.614 -4.183 11.694 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -18.841 -5.219 10.565 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -19.291 -5.917 12.124 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.201 -5.073 13.672 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.782 -5.830 13.892 1.00 0.00 H new ATOM 553 N ALA A 38 -15.066 1.047 7.310 1.00 0.00 N ATOM 554 CA ALA A 38 -14.984 1.529 5.942 1.00 0.00 C ATOM 555 C ALA A 38 -13.515 1.606 5.520 1.00 0.00 C ATOM 556 O ALA A 38 -13.116 0.988 4.535 1.00 0.00 O ATOM 557 CB ALA A 38 -15.693 2.880 5.833 1.00 0.00 C ATOM 0 H ALA A 38 -15.071 1.779 8.021 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.487 0.841 5.262 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.631 3.241 4.807 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.740 2.765 6.115 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.214 3.597 6.500 1.00 0.00 H new