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= -0.0995 X(o=-0.1,f=-0.21) USER MOD Single : A 35 HIS : no HD1:sc= -0.128 X(o=-0.13,f=-0.13) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.743 1.947 12.868 1.00 0.00 N ATOM 303 CA ALA A 23 -38.040 1.286 13.954 1.00 0.00 C ATOM 304 C ALA A 23 -36.596 1.012 13.528 1.00 0.00 C ATOM 305 O ALA A 23 -35.867 0.299 14.215 1.00 0.00 O ATOM 306 CB ALA A 23 -38.786 0.008 14.342 1.00 0.00 C ATOM 0 HA ALA A 23 -38.008 1.925 14.836 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.259 -0.488 15.157 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.796 0.260 14.664 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.835 -0.660 13.482 1.00 0.00 H new ATOM 312 N GLN A 24 -36.226 1.593 12.396 1.00 0.00 N ATOM 313 CA GLN A 24 -34.883 1.420 11.870 1.00 0.00 C ATOM 314 C GLN A 24 -33.957 2.511 12.411 1.00 0.00 C ATOM 315 O GLN A 24 -32.764 2.521 12.113 1.00 0.00 O ATOM 316 CB GLN A 24 -34.889 1.415 10.340 1.00 0.00 C ATOM 317 CG GLN A 24 -35.297 0.044 9.797 1.00 0.00 C ATOM 318 CD GLN A 24 -34.136 -0.948 9.888 1.00 0.00 C ATOM 319 OE1 GLN A 24 -33.033 -0.697 9.430 1.00 0.00 O ATOM 320 NE2 GLN A 24 -34.445 -2.087 10.502 1.00 0.00 N ATOM 0 H GLN A 24 -36.833 2.184 11.828 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.506 0.453 12.202 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.579 2.175 9.973 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.898 1.677 9.968 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -36.150 -0.335 10.360 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -35.618 0.140 8.760 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -35.388 -2.233 10.862 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -33.739 -2.815 10.613 1.00 0.00 H new ATOM 329 N ALA A 25 -34.542 3.402 13.197 1.00 0.00 N ATOM 330 CA ALA A 25 -33.784 4.495 13.783 1.00 0.00 C ATOM 331 C ALA A 25 -32.677 3.924 14.671 1.00 0.00 C ATOM 332 O ALA A 25 -31.698 4.607 14.967 1.00 0.00 O ATOM 333 CB ALA A 25 -34.730 5.419 14.552 1.00 0.00 C ATOM 0 H ALA A 25 -35.532 3.390 13.442 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.308 5.091 13.005 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.161 6.238 14.991 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.479 5.822 13.870 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.225 4.856 15.343 1.00 0.00 H new ATOM 339 N ARG A 26 -32.870 2.675 15.072 1.00 0.00 N ATOM 340 CA ARG A 26 -31.900 2.004 15.921 1.00 0.00 C ATOM 341 C ARG A 26 -30.641 1.662 15.122 1.00 0.00 C ATOM 342 O ARG A 26 -29.541 1.638 15.670 1.00 0.00 O ATOM 343 CB ARG A 26 -32.483 0.721 16.515 1.00 0.00 C ATOM 344 CG ARG A 26 -32.216 0.642 18.020 1.00 0.00 C ATOM 345 CD ARG A 26 -33.494 0.909 18.818 1.00 0.00 C ATOM 346 NE ARG A 26 -33.562 0.000 19.984 1.00 0.00 N ATOM 347 CZ ARG A 26 -34.707 -0.339 20.613 1.00 0.00 C ATOM 348 NH1 ARG A 26 -35.892 0.156 20.194 1.00 0.00 N ATOM 349 NH2 ARG A 26 -34.652 -1.160 21.645 1.00 0.00 N ATOM 0 H ARG A 26 -33.683 2.111 14.825 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.645 2.684 16.734 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.557 0.686 16.330 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.046 -0.145 16.019 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.825 -0.344 18.272 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -31.452 1.369 18.296 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -33.513 1.946 19.153 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -34.367 0.764 18.182 1.00 0.00 H new ATOM 0 HE ARG A 26 -32.689 -0.395 20.334 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -35.926 0.791 19.397 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -36.753 -0.105 20.675 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -33.753 -1.528 21.956 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -35.508 -1.426 22.131 1.00 0.00 H new ATOM 362 N ALA A 27 -30.846 1.405 13.838 1.00 0.00 N ATOM 363 CA ALA A 27 -29.741 1.065 12.957 1.00 0.00 C ATOM 364 C ALA A 27 -28.869 2.303 12.740 1.00 0.00 C ATOM 365 O ALA A 27 -27.659 2.188 12.547 1.00 0.00 O ATOM 366 CB ALA A 27 -30.289 0.500 11.645 1.00 0.00 C ATOM 0 H ALA A 27 -31.761 1.425 13.387 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.114 0.295 13.406 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.460 0.245 10.984 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.877 -0.394 11.851 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.921 1.246 11.163 1.00 0.00 H new ATOM 372 N ARG A 28 -29.516 3.458 12.779 1.00 0.00 N ATOM 373 CA ARG A 28 -28.814 4.716 12.588 1.00 0.00 C ATOM 374 C ARG A 28 -27.769 4.913 13.689 1.00 0.00 C ATOM 375 O ARG A 28 -26.733 5.535 13.461 1.00 0.00 O ATOM 376 CB ARG A 28 -29.787 5.897 12.602 1.00 0.00 C ATOM 377 CG ARG A 28 -29.265 7.046 11.736 1.00 0.00 C ATOM 378 CD ARG A 28 -30.128 7.225 10.485 1.00 0.00 C ATOM 379 NE ARG A 28 -29.358 7.931 9.436 1.00 0.00 N ATOM 380 CZ ARG A 28 -28.357 7.369 8.725 1.00 0.00 C ATOM 381 NH1 ARG A 28 -27.996 6.087 8.944 1.00 0.00 N ATOM 382 NH2 ARG A 28 -27.737 8.093 7.812 1.00 0.00 N ATOM 0 H ARG A 28 -30.519 3.549 12.940 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.321 4.677 11.617 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.762 5.574 12.236 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.930 6.244 13.626 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -29.261 7.970 12.315 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -28.233 6.848 11.445 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -30.454 6.253 10.116 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -31.027 7.791 10.731 1.00 0.00 H new ATOM 0 HE ARG A 28 -29.599 8.902 9.238 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -28.481 5.534 9.651 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -27.239 5.671 8.402 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -28.016 9.061 7.653 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.979 7.684 7.266 1.00 0.00 H new ATOM 395 N GLU A 29 -28.078 4.371 14.858 1.00 0.00 N ATOM 396 CA GLU A 29 -27.179 4.479 15.994 1.00 0.00 C ATOM 397 C GLU A 29 -26.068 3.432 15.892 1.00 0.00 C ATOM 398 O GLU A 29 -24.984 3.616 16.444 1.00 0.00 O ATOM 399 CB GLU A 29 -27.942 4.343 17.312 1.00 0.00 C ATOM 400 CG GLU A 29 -27.422 5.337 18.353 1.00 0.00 C ATOM 401 CD GLU A 29 -28.577 6.071 19.036 1.00 0.00 C ATOM 402 OE1 GLU A 29 -28.799 5.891 20.242 1.00 0.00 O ATOM 403 OE2 GLU A 29 -29.256 6.854 18.267 1.00 0.00 O ATOM 0 H GLU A 29 -28.939 3.856 15.043 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.722 5.468 15.978 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -29.005 4.514 17.140 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.840 3.327 17.692 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -26.829 4.809 19.100 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -26.761 6.059 17.873 1.00 0.00 H new ATOM 411 N ARG A 30 -26.375 2.356 15.184 1.00 0.00 N ATOM 412 CA ARG A 30 -25.416 1.279 15.003 1.00 0.00 C ATOM 413 C ARG A 30 -24.575 1.523 13.749 1.00 0.00 C ATOM 414 O ARG A 30 -23.425 1.092 13.675 1.00 0.00 O ATOM 415 CB ARG A 30 -26.123 -0.072 14.880 1.00 0.00 C ATOM 416 CG ARG A 30 -26.180 -0.786 16.232 1.00 0.00 C ATOM 417 CD ARG A 30 -27.435 -0.386 17.010 1.00 0.00 C ATOM 418 NE ARG A 30 -27.533 -1.181 18.255 1.00 0.00 N ATOM 419 CZ ARG A 30 -26.714 -1.029 19.317 1.00 0.00 C ATOM 420 NH1 ARG A 30 -25.727 -0.108 19.295 1.00 0.00 N ATOM 421 NH2 ARG A 30 -26.893 -1.794 20.378 1.00 0.00 N ATOM 0 H ARG A 30 -27.275 2.206 14.728 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.769 1.259 15.880 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.134 0.076 14.500 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.599 -0.696 14.157 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -26.172 -1.865 16.078 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -25.292 -0.540 16.815 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -27.401 0.677 17.249 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -28.321 -0.547 16.395 1.00 0.00 H new ATOM 0 HE ARG A 30 -28.266 -1.888 18.314 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -25.596 0.479 18.472 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -25.113 0.000 20.102 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -27.641 -2.487 20.387 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -26.283 -1.692 21.189 1.00 0.00 H new ATOM 434 N GLU A 31 -25.180 2.214 12.794 1.00 0.00 N ATOM 435 CA GLU A 31 -24.500 2.521 11.547 1.00 0.00 C ATOM 436 C GLU A 31 -23.312 3.451 11.804 1.00 0.00 C ATOM 437 O GLU A 31 -22.362 3.481 11.024 1.00 0.00 O ATOM 438 CB GLU A 31 -25.466 3.134 10.532 1.00 0.00 C ATOM 439 CG GLU A 31 -24.973 2.910 9.101 1.00 0.00 C ATOM 440 CD GLU A 31 -24.141 4.099 8.616 1.00 0.00 C ATOM 441 OE1 GLU A 31 -24.647 5.230 8.565 1.00 0.00 O ATOM 442 OE2 GLU A 31 -22.927 3.816 8.286 1.00 0.00 O ATOM 0 H GLU A 31 -26.134 2.570 12.859 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.122 1.590 11.124 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.455 2.692 10.653 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -25.569 4.202 10.722 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -24.374 2.000 9.057 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -25.825 2.763 8.438 1.00 0.00 H new ATOM 450 N ARG A 32 -23.406 4.187 12.902 1.00 0.00 N ATOM 451 CA ARG A 32 -22.351 5.116 13.272 1.00 0.00 C ATOM 452 C ARG A 32 -21.029 4.369 13.463 1.00 0.00 C ATOM 453 O ARG A 32 -19.958 4.929 13.239 1.00 0.00 O ATOM 454 CB ARG A 32 -22.700 5.859 14.562 1.00 0.00 C ATOM 455 CG ARG A 32 -22.122 7.276 14.552 1.00 0.00 C ATOM 456 CD ARG A 32 -20.632 7.263 14.901 1.00 0.00 C ATOM 457 NE ARG A 32 -20.230 8.575 15.454 1.00 0.00 N ATOM 458 CZ ARG A 32 -18.949 8.951 15.655 1.00 0.00 C ATOM 459 NH1 ARG A 32 -17.933 8.117 15.347 1.00 0.00 N ATOM 460 NH2 ARG A 32 -18.704 10.148 16.155 1.00 0.00 N ATOM 0 H ARG A 32 -24.196 4.159 13.547 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.249 5.841 12.465 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.783 5.905 14.678 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.311 5.310 15.419 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.265 7.724 13.569 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.661 7.898 15.267 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -20.427 6.475 15.626 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -20.044 7.038 14.011 1.00 0.00 H new ATOM 0 HE ARG A 32 -20.967 9.237 15.699 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -18.130 7.194 14.959 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -16.968 8.409 15.502 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -19.477 10.773 16.383 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -17.742 10.448 16.313 1.00 0.00 H new ATOM 473 N LEU A 33 -21.149 3.115 13.875 1.00 0.00 N ATOM 474 CA LEU A 33 -19.977 2.286 14.098 1.00 0.00 C ATOM 475 C LEU A 33 -19.622 1.553 12.803 1.00 0.00 C ATOM 476 O LEU A 33 -18.531 0.997 12.680 1.00 0.00 O ATOM 477 CB LEU A 33 -20.200 1.354 15.291 1.00 0.00 C ATOM 478 CG LEU A 33 -19.138 1.407 16.392 1.00 0.00 C ATOM 479 CD1 LEU A 33 -17.775 0.961 15.860 1.00 0.00 C ATOM 480 CD2 LEU A 33 -19.078 2.797 17.029 1.00 0.00 C ATOM 0 H LEU A 33 -22.040 2.654 14.060 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.118 2.903 14.361 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.167 1.590 15.735 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.260 0.331 14.921 1.00 0.00 H new ATOM 0 HG LEU A 33 -19.423 0.706 17.176 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -17.038 1.008 16.662 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -17.845 -0.062 15.491 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -17.469 1.619 15.047 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -18.316 2.808 17.808 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -18.829 3.536 16.267 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -20.047 3.039 17.466 1.00 0.00 H new ATOM 492 N ALA A 34 -20.563 1.575 11.871 1.00 0.00 N ATOM 493 CA ALA A 34 -20.362 0.920 10.590 1.00 0.00 C ATOM 494 C ALA A 34 -19.560 1.842 9.670 1.00 0.00 C ATOM 495 O ALA A 34 -19.347 1.526 8.500 1.00 0.00 O ATOM 496 CB ALA A 34 -21.719 0.538 9.994 1.00 0.00 C ATOM 0 H ALA A 34 -21.467 2.036 11.977 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.790 0.001 10.715 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.569 0.046 9.033 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.236 -0.141 10.672 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.320 1.436 9.852 1.00 0.00 H new ATOM 502 N HIS A 35 -19.136 2.964 10.233 1.00 0.00 N ATOM 503 CA HIS A 35 -18.362 3.934 9.478 1.00 0.00 C ATOM 504 C HIS A 35 -16.871 3.625 9.622 1.00 0.00 C ATOM 505 O HIS A 35 -16.046 4.175 8.894 1.00 0.00 O ATOM 506 CB HIS A 35 -18.715 5.361 9.903 1.00 0.00 C ATOM 507 CG HIS A 35 -17.853 6.423 9.265 1.00 0.00 C ATOM 508 ND1 HIS A 35 -17.905 6.720 7.914 1.00 0.00 N ATOM 509 CD2 HIS A 35 -16.919 7.257 9.806 1.00 0.00 C ATOM 510 CE1 HIS A 35 -17.036 7.688 7.664 1.00 0.00 C ATOM 511 NE2 HIS A 35 -16.425 8.019 8.838 1.00 0.00 N ATOM 0 H HIS A 35 -19.314 3.223 11.203 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.613 3.860 8.420 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.758 5.556 9.653 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -18.627 5.439 10.987 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -16.630 7.291 10.846 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -16.845 8.136 6.700 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -15.707 8.734 8.953 1.00 0.00 H new ATOM 519 N SER A 36 -16.570 2.746 10.566 1.00 0.00 N ATOM 520 CA SER A 36 -15.193 2.356 10.815 1.00 0.00 C ATOM 521 C SER A 36 -14.826 1.147 9.952 1.00 0.00 C ATOM 522 O SER A 36 -13.648 0.879 9.722 1.00 0.00 O ATOM 523 CB SER A 36 -14.969 2.039 12.295 1.00 0.00 C ATOM 524 OG SER A 36 -13.739 2.575 12.776 1.00 0.00 O ATOM 0 H SER A 36 -17.257 2.292 11.168 1.00 0.00 H new ATOM 0 HA SER A 36 -14.548 3.193 10.549 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.794 2.443 12.881 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.975 0.959 12.439 1.00 0.00 H new ATOM 0 HG SER A 36 -13.634 2.353 13.725 1.00 0.00 H new ATOM 530 N ARG A 37 -15.857 0.450 9.498 1.00 0.00 N ATOM 531 CA ARG A 37 -15.659 -0.724 8.665 1.00 0.00 C ATOM 532 C ARG A 37 -15.626 -0.327 7.188 1.00 0.00 C ATOM 533 O ARG A 37 -15.686 -1.186 6.309 1.00 0.00 O ATOM 534 CB ARG A 37 -16.771 -1.750 8.886 1.00 0.00 C ATOM 535 CG ARG A 37 -16.203 -3.169 8.953 1.00 0.00 C ATOM 536 CD ARG A 37 -16.043 -3.627 10.405 1.00 0.00 C ATOM 537 NE ARG A 37 -15.720 -5.071 10.447 1.00 0.00 N ATOM 538 CZ ARG A 37 -15.185 -5.696 11.517 1.00 0.00 C ATOM 539 NH1 ARG A 37 -14.908 -5.007 12.645 1.00 0.00 N ATOM 540 NH2 ARG A 37 -14.937 -6.990 11.445 1.00 0.00 N ATOM 0 H ARG A 37 -16.833 0.676 9.691 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.706 -1.173 8.945 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.302 -1.523 9.811 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.498 -1.683 8.077 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -16.864 -3.855 8.422 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.237 -3.202 8.449 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -15.253 -3.055 10.891 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.962 -3.435 10.959 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.914 -5.629 9.615 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.103 -4.007 12.693 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.504 -5.487 13.449 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.149 -7.503 10.589 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -14.533 -7.477 12.245 1.00 0.00 H new ATOM 553 N ALA A 38 -15.529 0.975 6.960 1.00 0.00 N ATOM 554 CA ALA A 38 -15.487 1.496 5.604 1.00 0.00 C ATOM 555 C ALA A 38 -14.145 1.134 4.965 1.00 0.00 C ATOM 556 O ALA A 38 -14.102 0.428 3.958 1.00 0.00 O ATOM 557 CB ALA A 38 -15.733 3.005 5.629 1.00 0.00 C ATOM 0 H ALA A 38 -15.478 1.684 7.691 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.273 1.048 4.996 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.701 3.396 4.612 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.711 3.207 6.065 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -14.962 3.489 6.228 1.00 0.00 H new