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= -0.506 X(o=-0.51,f=-0.44) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.649 2.160 12.572 1.00 0.00 N ATOM 303 CA ALA A 23 -37.931 1.508 13.655 1.00 0.00 C ATOM 304 C ALA A 23 -36.489 1.243 13.218 1.00 0.00 C ATOM 305 O ALA A 23 -35.783 0.453 13.842 1.00 0.00 O ATOM 306 CB ALA A 23 -38.664 0.226 14.055 1.00 0.00 C ATOM 0 HA ALA A 23 -37.896 2.151 14.534 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.126 -0.263 14.867 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.673 0.472 14.385 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.716 -0.446 13.198 1.00 0.00 H new ATOM 312 N GLN A 24 -36.095 1.919 12.149 1.00 0.00 N ATOM 313 CA GLN A 24 -34.750 1.766 11.621 1.00 0.00 C ATOM 314 C GLN A 24 -33.806 2.780 12.271 1.00 0.00 C ATOM 315 O GLN A 24 -32.610 2.793 11.985 1.00 0.00 O ATOM 316 CB GLN A 24 -34.739 1.907 10.097 1.00 0.00 C ATOM 317 CG GLN A 24 -35.528 0.775 9.437 1.00 0.00 C ATOM 318 CD GLN A 24 -35.014 -0.592 9.894 1.00 0.00 C ATOM 319 OE1 GLN A 24 -35.747 -1.418 10.411 1.00 0.00 O ATOM 320 NE2 GLN A 24 -33.716 -0.781 9.677 1.00 0.00 N ATOM 0 H GLN A 24 -36.684 2.574 11.634 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.398 0.763 11.863 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.169 2.868 9.814 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.711 1.898 9.735 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -36.585 0.871 9.685 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -35.446 0.854 8.353 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -33.160 -0.047 9.239 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -33.276 -1.660 9.948 1.00 0.00 H new ATOM 329 N ALA A 25 -34.380 3.604 13.136 1.00 0.00 N ATOM 330 CA ALA A 25 -33.605 4.619 13.830 1.00 0.00 C ATOM 331 C ALA A 25 -32.520 3.940 14.669 1.00 0.00 C ATOM 332 O ALA A 25 -31.529 4.570 15.035 1.00 0.00 O ATOM 333 CB ALA A 25 -34.539 5.486 14.675 1.00 0.00 C ATOM 0 H ALA A 25 -35.372 3.589 13.372 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.107 5.277 13.117 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -33.957 6.247 15.195 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.272 5.968 14.028 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.054 4.861 15.405 1.00 0.00 H new ATOM 339 N ARG A 26 -32.745 2.665 14.950 1.00 0.00 N ATOM 340 CA ARG A 26 -31.800 1.894 15.739 1.00 0.00 C ATOM 341 C ARG A 26 -30.541 1.598 14.920 1.00 0.00 C ATOM 342 O ARG A 26 -29.447 1.495 15.473 1.00 0.00 O ATOM 343 CB ARG A 26 -32.418 0.575 16.206 1.00 0.00 C ATOM 344 CG ARG A 26 -32.005 0.253 17.643 1.00 0.00 C ATOM 345 CD ARG A 26 -33.158 0.509 18.615 1.00 0.00 C ATOM 346 NE ARG A 26 -33.511 1.946 18.616 1.00 0.00 N ATOM 347 CZ ARG A 26 -32.776 2.905 19.219 1.00 0.00 C ATOM 348 NH1 ARG A 26 -31.641 2.587 19.876 1.00 0.00 N ATOM 349 NH2 ARG A 26 -33.186 4.159 19.157 1.00 0.00 N ATOM 0 H ARG A 26 -33.569 2.146 14.645 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.537 2.488 16.614 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.504 0.636 16.141 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.104 -0.232 15.544 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.692 -0.789 17.710 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -31.146 0.862 17.924 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -34.025 -0.086 18.328 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -32.874 0.195 19.620 1.00 0.00 H new ATOM 0 HE ARG A 26 -34.362 2.230 18.131 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -31.332 1.616 19.920 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -31.092 3.318 20.329 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -34.046 4.390 18.659 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -32.643 4.896 19.607 1.00 0.00 H new ATOM 362 N ALA A 27 -30.739 1.471 13.616 1.00 0.00 N ATOM 363 CA ALA A 27 -29.634 1.189 12.716 1.00 0.00 C ATOM 364 C ALA A 27 -28.731 2.421 12.622 1.00 0.00 C ATOM 365 O ALA A 27 -27.523 2.296 12.427 1.00 0.00 O ATOM 366 CB ALA A 27 -30.182 0.762 11.353 1.00 0.00 C ATOM 0 H ALA A 27 -31.648 1.558 13.161 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.029 0.366 13.097 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.353 0.550 10.678 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.792 -0.134 11.470 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.792 1.565 10.938 1.00 0.00 H new ATOM 372 N ARG A 28 -29.352 3.582 12.766 1.00 0.00 N ATOM 373 CA ARG A 28 -28.620 4.835 12.700 1.00 0.00 C ATOM 374 C ARG A 28 -27.582 4.904 13.822 1.00 0.00 C ATOM 375 O ARG A 28 -26.530 5.520 13.662 1.00 0.00 O ATOM 376 CB ARG A 28 -29.566 6.032 12.816 1.00 0.00 C ATOM 377 CG ARG A 28 -29.239 7.094 11.764 1.00 0.00 C ATOM 378 CD ARG A 28 -29.553 6.586 10.356 1.00 0.00 C ATOM 379 NE ARG A 28 -29.781 7.729 9.444 1.00 0.00 N ATOM 380 CZ ARG A 28 -28.814 8.584 9.046 1.00 0.00 C ATOM 381 NH1 ARG A 28 -27.544 8.431 9.477 1.00 0.00 N ATOM 382 NH2 ARG A 28 -29.131 9.571 8.229 1.00 0.00 N ATOM 0 H ARG A 28 -30.354 3.681 12.928 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.118 4.875 11.733 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.597 5.699 12.693 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.488 6.466 13.813 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -29.813 7.998 11.965 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -28.185 7.364 11.830 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -28.728 5.976 9.988 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -30.436 5.947 10.380 1.00 0.00 H new ATOM 0 HE ARG A 28 -30.727 7.881 9.094 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.308 7.665 10.108 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.820 9.081 9.171 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -30.093 9.679 7.908 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -28.414 10.226 7.918 1.00 0.00 H new ATOM 395 N GLU A 29 -27.915 4.262 14.933 1.00 0.00 N ATOM 396 CA GLU A 29 -27.025 4.242 16.081 1.00 0.00 C ATOM 397 C GLU A 29 -25.938 3.183 15.891 1.00 0.00 C ATOM 398 O GLU A 29 -24.855 3.289 16.466 1.00 0.00 O ATOM 399 CB GLU A 29 -27.805 4.002 17.375 1.00 0.00 C ATOM 400 CG GLU A 29 -28.383 5.311 17.918 1.00 0.00 C ATOM 401 CD GLU A 29 -29.422 5.040 19.007 1.00 0.00 C ATOM 402 OE1 GLU A 29 -30.630 5.038 18.725 1.00 0.00 O ATOM 403 OE2 GLU A 29 -28.937 4.827 20.183 1.00 0.00 O ATOM 0 H GLU A 29 -28.789 3.752 15.062 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.544 5.217 16.161 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.612 3.293 17.191 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.149 3.553 18.121 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -27.580 5.928 18.322 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -28.841 5.875 17.106 1.00 0.00 H new ATOM 411 N ARG A 30 -26.263 2.185 15.082 1.00 0.00 N ATOM 412 CA ARG A 30 -25.327 1.107 14.809 1.00 0.00 C ATOM 413 C ARG A 30 -24.467 1.446 13.590 1.00 0.00 C ATOM 414 O ARG A 30 -23.327 0.997 13.486 1.00 0.00 O ATOM 415 CB ARG A 30 -26.063 -0.210 14.555 1.00 0.00 C ATOM 416 CG ARG A 30 -26.150 -1.045 15.834 1.00 0.00 C ATOM 417 CD ARG A 30 -27.587 -1.098 16.358 1.00 0.00 C ATOM 418 NE ARG A 30 -27.856 0.077 17.216 1.00 0.00 N ATOM 419 CZ ARG A 30 -27.393 0.216 18.477 1.00 0.00 C ATOM 420 NH1 ARG A 30 -26.633 -0.749 19.038 1.00 0.00 N ATOM 421 NH2 ARG A 30 -27.695 1.308 19.153 1.00 0.00 N ATOM 0 H ARG A 30 -27.161 2.100 14.607 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.690 0.991 15.686 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.066 -0.004 14.182 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.545 -0.777 13.781 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.793 -2.056 15.637 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -25.497 -0.619 16.596 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -28.287 -1.117 15.523 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -27.743 -2.016 16.925 1.00 0.00 H new ATOM 0 HE ARG A 30 -28.427 0.829 16.831 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -26.405 -1.591 18.509 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -26.287 -0.636 19.991 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -28.270 2.032 18.722 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -27.353 1.428 20.106 1.00 0.00 H new ATOM 434 N GLU A 31 -25.047 2.237 12.699 1.00 0.00 N ATOM 435 CA GLU A 31 -24.348 2.642 11.491 1.00 0.00 C ATOM 436 C GLU A 31 -23.151 3.528 11.843 1.00 0.00 C ATOM 437 O GLU A 31 -22.175 3.585 11.095 1.00 0.00 O ATOM 438 CB GLU A 31 -25.293 3.357 10.524 1.00 0.00 C ATOM 439 CG GLU A 31 -25.320 2.655 9.165 1.00 0.00 C ATOM 440 CD GLU A 31 -26.585 3.018 8.385 1.00 0.00 C ATOM 441 OE1 GLU A 31 -27.702 2.794 8.876 1.00 0.00 O ATOM 442 OE2 GLU A 31 -26.379 3.552 7.229 1.00 0.00 O ATOM 0 H GLU A 31 -25.993 2.608 12.789 1.00 0.00 H new ATOM 0 HA GLU A 31 -23.979 1.747 10.991 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.298 3.382 10.944 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.974 4.392 10.397 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -24.439 2.938 8.588 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -25.274 1.575 9.308 1.00 0.00 H new ATOM 450 N ARG A 32 -23.264 4.197 12.980 1.00 0.00 N ATOM 451 CA ARG A 32 -22.203 5.077 13.440 1.00 0.00 C ATOM 452 C ARG A 32 -20.903 4.292 13.621 1.00 0.00 C ATOM 453 O ARG A 32 -19.814 4.841 13.460 1.00 0.00 O ATOM 454 CB ARG A 32 -22.577 5.745 14.765 1.00 0.00 C ATOM 455 CG ARG A 32 -21.670 6.944 15.050 1.00 0.00 C ATOM 456 CD ARG A 32 -20.724 6.652 16.216 1.00 0.00 C ATOM 457 NE ARG A 32 -19.775 7.773 16.391 1.00 0.00 N ATOM 458 CZ ARG A 32 -18.671 7.716 17.166 1.00 0.00 C ATOM 459 NH1 ARG A 32 -18.368 6.590 17.845 1.00 0.00 N ATOM 460 NH2 ARG A 32 -17.892 8.779 17.249 1.00 0.00 N ATOM 0 H ARG A 32 -24.075 4.148 13.597 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.062 5.850 12.684 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.617 6.071 14.731 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.496 5.022 15.577 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.091 7.186 14.159 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.279 7.818 15.281 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -21.297 6.504 17.131 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -20.177 5.728 16.029 1.00 0.00 H new ATOM 0 HE ARG A 32 -19.967 8.644 15.895 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -18.975 5.773 17.775 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.532 6.556 18.428 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -18.128 9.626 16.732 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -17.054 8.753 17.830 1.00 0.00 H new ATOM 473 N LEU A 33 -21.059 3.019 13.954 1.00 0.00 N ATOM 474 CA LEU A 33 -19.911 2.152 14.159 1.00 0.00 C ATOM 475 C LEU A 33 -19.535 1.489 12.833 1.00 0.00 C ATOM 476 O LEU A 33 -18.453 0.918 12.705 1.00 0.00 O ATOM 477 CB LEU A 33 -20.186 1.157 15.288 1.00 0.00 C ATOM 478 CG LEU A 33 -19.154 1.122 16.417 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.615 1.966 17.607 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.836 -0.318 16.825 1.00 0.00 C ATOM 0 H LEU A 33 -21.964 2.567 14.087 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.047 2.733 14.481 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.160 1.388 15.720 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.257 0.159 14.856 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.229 1.564 16.048 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -18.864 1.924 18.396 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -19.750 3.000 17.289 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.560 1.576 17.985 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -18.100 -0.314 17.629 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -19.747 -0.808 17.169 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -18.434 -0.859 15.968 1.00 0.00 H new ATOM 492 N ALA A 34 -20.449 1.588 11.878 1.00 0.00 N ATOM 493 CA ALA A 34 -20.226 1.005 10.566 1.00 0.00 C ATOM 494 C ALA A 34 -19.380 1.962 9.724 1.00 0.00 C ATOM 495 O ALA A 34 -19.141 1.710 8.544 1.00 0.00 O ATOM 496 CB ALA A 34 -21.573 0.689 9.913 1.00 0.00 C ATOM 0 H ALA A 34 -21.345 2.063 11.987 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.676 0.068 10.651 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.406 0.252 8.929 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.122 -0.017 10.536 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.151 1.607 9.809 1.00 0.00 H new ATOM 502 N HIS A 35 -18.950 3.039 10.364 1.00 0.00 N ATOM 503 CA HIS A 35 -18.135 4.035 9.689 1.00 0.00 C ATOM 504 C HIS A 35 -16.655 3.685 9.854 1.00 0.00 C ATOM 505 O HIS A 35 -15.799 4.259 9.183 1.00 0.00 O ATOM 506 CB HIS A 35 -18.471 5.442 10.189 1.00 0.00 C ATOM 507 CG HIS A 35 -18.315 6.519 9.143 1.00 0.00 C ATOM 508 ND1 HIS A 35 -17.316 7.475 9.194 1.00 0.00 N ATOM 509 CD2 HIS A 35 -19.040 6.780 8.017 1.00 0.00 C ATOM 510 CE1 HIS A 35 -17.444 8.271 8.143 1.00 0.00 C ATOM 511 NE2 HIS A 35 -18.513 7.840 7.415 1.00 0.00 N ATOM 0 H HIS A 35 -19.150 3.244 11.343 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.357 4.029 8.622 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.498 5.451 10.555 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.829 5.678 11.037 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -19.897 6.220 7.674 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -16.812 9.114 7.905 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -18.852 8.262 6.551 1.00 0.00 H new ATOM 519 N SER A 36 -16.399 2.745 10.752 1.00 0.00 N ATOM 520 CA SER A 36 -15.037 2.312 11.014 1.00 0.00 C ATOM 521 C SER A 36 -14.671 1.148 10.091 1.00 0.00 C ATOM 522 O SER A 36 -13.493 0.868 9.876 1.00 0.00 O ATOM 523 CB SER A 36 -14.861 1.903 12.478 1.00 0.00 C ATOM 524 OG SER A 36 -13.488 1.752 12.829 1.00 0.00 O ATOM 0 H SER A 36 -17.112 2.271 11.307 1.00 0.00 H new ATOM 0 HA SER A 36 -14.368 3.149 10.815 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.319 2.654 13.122 1.00 0.00 H new ATOM 0 HB3 SER A 36 -15.386 0.965 12.658 1.00 0.00 H new ATOM 0 HG SER A 36 -13.418 1.492 13.771 1.00 0.00 H new ATOM 530 N ARG A 37 -15.703 0.501 9.569 1.00 0.00 N ATOM 531 CA ARG A 37 -15.505 -0.625 8.673 1.00 0.00 C ATOM 532 C ARG A 37 -15.426 -0.144 7.223 1.00 0.00 C ATOM 533 O ARG A 37 -15.480 -0.948 6.295 1.00 0.00 O ATOM 534 CB ARG A 37 -16.643 -1.640 8.805 1.00 0.00 C ATOM 535 CG ARG A 37 -16.104 -3.072 8.805 1.00 0.00 C ATOM 536 CD ARG A 37 -16.636 -3.858 10.004 1.00 0.00 C ATOM 537 NE ARG A 37 -15.560 -4.696 10.579 1.00 0.00 N ATOM 538 CZ ARG A 37 -15.569 -5.182 11.838 1.00 0.00 C ATOM 539 NH1 ARG A 37 -16.602 -4.918 12.666 1.00 0.00 N ATOM 540 NH2 ARG A 37 -14.554 -5.920 12.246 1.00 0.00 N ATOM 0 H ARG A 37 -16.679 0.736 9.750 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.568 -1.108 8.950 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.195 -1.455 9.727 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.346 -1.512 7.982 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -16.392 -3.573 7.881 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.014 -3.054 8.832 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -17.016 -3.171 10.760 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.472 -4.486 9.695 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.761 -4.920 9.986 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.383 -4.348 12.341 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.602 -5.289 13.616 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.778 -6.115 11.613 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -14.545 -6.295 13.194 1.00 0.00 H new ATOM 553 N ALA A 38 -15.299 1.167 7.075 1.00 0.00 N ATOM 554 CA ALA A 38 -15.211 1.766 5.754 1.00 0.00 C ATOM 555 C ALA A 38 -13.752 1.759 5.292 1.00 0.00 C ATOM 556 O ALA A 38 -13.454 1.341 4.174 1.00 0.00 O ATOM 557 CB ALA A 38 -15.804 3.175 5.792 1.00 0.00 C ATOM 0 H ALA A 38 -15.255 1.831 7.848 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.788 1.189 5.031 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.738 3.624 4.801 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.849 3.122 6.097 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.248 3.785 6.505 1.00 0.00 H new