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 X(o=0,f=0) 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 -38.686 1.956 12.857 1.00 0.00 N ATOM 303 CA ALA A 23 -38.082 1.138 13.895 1.00 0.00 C ATOM 304 C ALA A 23 -36.617 0.871 13.540 1.00 0.00 C ATOM 305 O ALA A 23 -35.882 0.278 14.328 1.00 0.00 O ATOM 306 CB ALA A 23 -38.886 -0.153 14.060 1.00 0.00 C ATOM 0 HA ALA A 23 -38.100 1.658 14.853 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.433 -0.767 14.839 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.911 0.090 14.340 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.888 -0.703 13.119 1.00 0.00 H new ATOM 312 N GLN A 24 -36.237 1.322 12.354 1.00 0.00 N ATOM 313 CA GLN A 24 -34.874 1.139 11.885 1.00 0.00 C ATOM 314 C GLN A 24 -33.992 2.298 12.354 1.00 0.00 C ATOM 315 O GLN A 24 -32.791 2.315 12.089 1.00 0.00 O ATOM 316 CB GLN A 24 -34.832 0.999 10.362 1.00 0.00 C ATOM 317 CG GLN A 24 -35.310 -0.387 9.926 1.00 0.00 C ATOM 318 CD GLN A 24 -34.136 -1.250 9.458 1.00 0.00 C ATOM 319 OE1 GLN A 24 -33.888 -1.418 8.276 1.00 0.00 O ATOM 320 NE2 GLN A 24 -33.429 -1.785 10.450 1.00 0.00 N ATOM 0 H GLN A 24 -36.849 1.814 11.703 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.484 0.215 12.312 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.460 1.764 9.905 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.815 1.166 10.006 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -35.819 -0.878 10.756 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -36.037 -0.288 9.120 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -33.691 -1.604 11.419 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -32.625 -2.377 10.242 1.00 0.00 H new ATOM 329 N ALA A 25 -34.622 3.239 13.041 1.00 0.00 N ATOM 330 CA ALA A 25 -33.910 4.399 13.549 1.00 0.00 C ATOM 331 C ALA A 25 -32.818 3.938 14.517 1.00 0.00 C ATOM 332 O ALA A 25 -31.864 4.671 14.777 1.00 0.00 O ATOM 333 CB ALA A 25 -34.902 5.361 14.206 1.00 0.00 C ATOM 0 H ALA A 25 -35.619 3.222 13.258 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.424 4.937 12.735 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.367 6.231 14.587 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.639 5.682 13.470 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.407 4.856 15.030 1.00 0.00 H new ATOM 339 N ARG A 26 -32.993 2.726 15.023 1.00 0.00 N ATOM 340 CA ARG A 26 -32.034 2.159 15.955 1.00 0.00 C ATOM 341 C ARG A 26 -30.744 1.779 15.225 1.00 0.00 C ATOM 342 O ARG A 26 -29.661 1.831 15.805 1.00 0.00 O ATOM 343 CB ARG A 26 -32.605 0.919 16.646 1.00 0.00 C ATOM 344 CG ARG A 26 -32.342 0.961 18.153 1.00 0.00 C ATOM 345 CD ARG A 26 -33.264 1.968 18.843 1.00 0.00 C ATOM 346 NE ARG A 26 -33.027 1.954 20.303 1.00 0.00 N ATOM 347 CZ ARG A 26 -33.507 1.008 21.139 1.00 0.00 C ATOM 348 NH1 ARG A 26 -34.256 -0.009 20.664 1.00 0.00 N ATOM 349 NH2 ARG A 26 -33.233 1.094 22.427 1.00 0.00 N ATOM 0 H ARG A 26 -33.785 2.121 14.805 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.819 2.915 16.710 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.678 0.857 16.462 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.156 0.022 16.220 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -32.495 -0.030 18.580 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -31.302 1.230 18.337 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -33.085 2.968 18.447 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -34.305 1.723 18.633 1.00 0.00 H new ATOM 0 HE ARG A 26 -32.466 2.706 20.703 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -34.463 -0.067 19.667 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -34.615 -0.719 21.302 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -32.667 1.867 22.777 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -33.588 0.388 23.072 1.00 0.00 H new ATOM 362 N ALA A 27 -30.904 1.406 13.964 1.00 0.00 N ATOM 363 CA ALA A 27 -29.765 1.018 13.149 1.00 0.00 C ATOM 364 C ALA A 27 -28.916 2.254 12.845 1.00 0.00 C ATOM 365 O ALA A 27 -27.700 2.154 12.695 1.00 0.00 O ATOM 366 CB ALA A 27 -30.260 0.324 11.878 1.00 0.00 C ATOM 0 H ALA A 27 -31.804 1.364 13.487 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.134 0.308 13.684 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.406 0.033 11.266 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.833 -0.563 12.147 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.894 1.008 11.314 1.00 0.00 H new ATOM 372 N ARG A 28 -29.591 3.391 12.763 1.00 0.00 N ATOM 373 CA ARG A 28 -28.914 4.645 12.480 1.00 0.00 C ATOM 374 C ARG A 28 -27.908 4.966 13.586 1.00 0.00 C ATOM 375 O ARG A 28 -26.880 5.593 13.333 1.00 0.00 O ATOM 376 CB ARG A 28 -29.914 5.796 12.359 1.00 0.00 C ATOM 377 CG ARG A 28 -29.644 6.627 11.103 1.00 0.00 C ATOM 378 CD ARG A 28 -29.419 8.099 11.457 1.00 0.00 C ATOM 379 NE ARG A 28 -30.688 8.850 11.329 1.00 0.00 N ATOM 380 CZ ARG A 28 -31.263 9.171 10.150 1.00 0.00 C ATOM 381 NH1 ARG A 28 -30.685 8.807 8.986 1.00 0.00 N ATOM 382 NH2 ARG A 28 -32.398 9.844 10.154 1.00 0.00 N ATOM 0 H ARG A 28 -30.600 3.470 12.888 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.391 4.533 11.530 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.929 5.399 12.326 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.850 6.433 13.241 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.768 6.236 10.585 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.486 6.539 10.416 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.038 8.183 12.475 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -28.664 8.529 10.798 1.00 0.00 H new ATOM 0 HE ARG A 28 -31.158 9.144 12.185 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -29.808 8.286 8.993 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -31.125 9.053 8.099 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -32.828 10.114 11.039 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -32.846 10.094 9.272 1.00 0.00 H new ATOM 395 N GLU A 29 -28.239 4.523 14.790 1.00 0.00 N ATOM 396 CA GLU A 29 -27.377 4.756 15.937 1.00 0.00 C ATOM 397 C GLU A 29 -26.240 3.733 15.962 1.00 0.00 C ATOM 398 O GLU A 29 -25.178 3.995 16.525 1.00 0.00 O ATOM 399 CB GLU A 29 -28.177 4.719 17.241 1.00 0.00 C ATOM 400 CG GLU A 29 -28.529 6.133 17.709 1.00 0.00 C ATOM 401 CD GLU A 29 -30.003 6.446 17.446 1.00 0.00 C ATOM 402 OE1 GLU A 29 -30.735 6.813 18.377 1.00 0.00 O ATOM 403 OE2 GLU A 29 -30.382 6.298 16.221 1.00 0.00 O ATOM 0 H GLU A 29 -29.092 4.004 14.996 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.942 5.751 15.844 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -29.090 4.142 17.095 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.599 4.210 18.012 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -28.317 6.231 18.774 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -27.901 6.858 17.191 1.00 0.00 H new ATOM 411 N ARG A 30 -26.500 2.590 15.345 1.00 0.00 N ATOM 412 CA ARG A 30 -25.512 1.527 15.290 1.00 0.00 C ATOM 413 C ARG A 30 -24.638 1.679 14.043 1.00 0.00 C ATOM 414 O ARG A 30 -23.477 1.273 14.041 1.00 0.00 O ATOM 415 CB ARG A 30 -26.182 0.152 15.269 1.00 0.00 C ATOM 416 CG ARG A 30 -26.263 -0.439 16.678 1.00 0.00 C ATOM 417 CD ARG A 30 -27.332 -1.531 16.754 1.00 0.00 C ATOM 418 NE ARG A 30 -26.707 -2.864 16.604 1.00 0.00 N ATOM 419 CZ ARG A 30 -26.074 -3.519 17.600 1.00 0.00 C ATOM 420 NH1 ARG A 30 -25.977 -2.969 18.829 1.00 0.00 N ATOM 421 NH2 ARG A 30 -25.551 -4.706 17.354 1.00 0.00 N ATOM 0 H ARG A 30 -27.382 2.377 14.878 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.893 1.603 16.184 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.184 0.238 14.848 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.621 -0.520 14.620 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.295 -0.853 16.959 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -26.492 0.350 17.394 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -27.857 -1.472 17.708 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -28.075 -1.379 15.971 1.00 0.00 H new ATOM 0 HE ARG A 30 -26.758 -3.316 15.691 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -26.384 -2.051 19.011 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -25.497 -3.471 19.576 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -25.629 -5.114 16.423 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -25.069 -5.215 18.095 1.00 0.00 H new ATOM 434 N GLU A 31 -25.230 2.266 13.013 1.00 0.00 N ATOM 435 CA GLU A 31 -24.520 2.477 11.762 1.00 0.00 C ATOM 436 C GLU A 31 -23.306 3.381 11.987 1.00 0.00 C ATOM 437 O GLU A 31 -22.389 3.410 11.168 1.00 0.00 O ATOM 438 CB GLU A 31 -25.448 3.060 10.696 1.00 0.00 C ATOM 439 CG GLU A 31 -26.205 1.952 9.962 1.00 0.00 C ATOM 440 CD GLU A 31 -25.867 1.953 8.470 1.00 0.00 C ATOM 441 OE1 GLU A 31 -24.695 2.119 8.100 1.00 0.00 O ATOM 442 OE2 GLU A 31 -26.873 1.772 7.682 1.00 0.00 O ATOM 0 H GLU A 31 -26.193 2.602 13.019 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.167 1.511 11.400 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.158 3.744 11.162 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.866 3.643 9.982 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -25.951 0.985 10.395 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -27.278 2.090 10.096 1.00 0.00 H new ATOM 450 N ARG A 32 -23.340 4.096 13.102 1.00 0.00 N ATOM 451 CA ARG A 32 -22.254 4.999 13.445 1.00 0.00 C ATOM 452 C ARG A 32 -20.939 4.226 13.565 1.00 0.00 C ATOM 453 O ARG A 32 -19.865 4.783 13.343 1.00 0.00 O ATOM 454 CB ARG A 32 -22.535 5.722 14.764 1.00 0.00 C ATOM 455 CG ARG A 32 -21.860 7.095 14.791 1.00 0.00 C ATOM 456 CD ARG A 32 -20.606 7.072 15.668 1.00 0.00 C ATOM 457 NE ARG A 32 -20.731 8.068 16.755 1.00 0.00 N ATOM 458 CZ ARG A 32 -20.522 9.393 16.595 1.00 0.00 C ATOM 459 NH1 ARG A 32 -20.177 9.892 15.390 1.00 0.00 N ATOM 460 NH2 ARG A 32 -20.662 10.192 17.637 1.00 0.00 N ATOM 0 H ARG A 32 -24.102 4.068 13.779 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.173 5.739 12.648 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.611 5.839 14.897 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.174 5.119 15.597 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.594 7.393 13.777 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.559 7.841 15.169 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -20.465 6.077 16.090 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -19.725 7.290 15.064 1.00 0.00 H new ATOM 0 HE ARG A 32 -20.991 7.733 17.683 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -20.072 9.267 14.590 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -20.021 10.894 15.279 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -20.924 9.806 18.544 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -20.508 11.195 17.535 1.00 0.00 H new ATOM 473 N LEU A 33 -21.067 2.955 13.916 1.00 0.00 N ATOM 474 CA LEU A 33 -19.902 2.100 14.068 1.00 0.00 C ATOM 475 C LEU A 33 -19.586 1.432 12.728 1.00 0.00 C ATOM 476 O LEU A 33 -18.507 0.869 12.550 1.00 0.00 O ATOM 477 CB LEU A 33 -20.111 1.109 15.215 1.00 0.00 C ATOM 478 CG LEU A 33 -19.023 1.090 16.292 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.483 1.833 17.548 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.583 -0.342 16.601 1.00 0.00 C ATOM 0 H LEU A 33 -21.960 2.497 14.099 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.029 2.692 14.343 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.064 1.333 15.694 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.194 0.107 14.793 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.151 1.618 15.907 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -18.692 1.805 18.298 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -19.707 2.869 17.296 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.378 1.355 17.947 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -17.810 -0.327 17.369 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -19.438 -0.916 16.958 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -18.187 -0.804 15.697 1.00 0.00 H new ATOM 492 N ALA A 34 -20.547 1.517 11.820 1.00 0.00 N ATOM 493 CA ALA A 34 -20.385 0.928 10.502 1.00 0.00 C ATOM 494 C ALA A 34 -19.591 1.887 9.614 1.00 0.00 C ATOM 495 O ALA A 34 -19.409 1.631 8.425 1.00 0.00 O ATOM 496 CB ALA A 34 -21.760 0.596 9.918 1.00 0.00 C ATOM 0 H ALA A 34 -21.441 1.985 11.971 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.824 -0.004 10.565 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.638 0.154 8.929 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.272 -0.111 10.571 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.351 1.508 9.837 1.00 0.00 H new ATOM 502 N HIS A 35 -19.139 2.972 10.225 1.00 0.00 N ATOM 503 CA HIS A 35 -18.368 3.971 9.505 1.00 0.00 C ATOM 504 C HIS A 35 -16.878 3.635 9.597 1.00 0.00 C ATOM 505 O HIS A 35 -16.062 4.211 8.880 1.00 0.00 O ATOM 506 CB HIS A 35 -18.691 5.377 10.013 1.00 0.00 C ATOM 507 CG HIS A 35 -18.794 6.416 8.922 1.00 0.00 C ATOM 508 ND1 HIS A 35 -19.904 7.227 8.761 1.00 0.00 N ATOM 509 CD2 HIS A 35 -17.914 6.768 7.941 1.00 0.00 C ATOM 510 CE1 HIS A 35 -19.691 8.026 7.726 1.00 0.00 C ATOM 511 NE2 HIS A 35 -18.457 7.740 7.219 1.00 0.00 N ATOM 0 H HIS A 35 -19.292 3.181 11.211 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.643 3.957 8.450 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.632 5.347 10.562 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.920 5.683 10.720 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -16.940 6.330 7.779 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -20.374 8.773 7.350 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -18.023 8.198 6.417 1.00 0.00 H new ATOM 519 N SER A 36 -16.569 2.702 10.487 1.00 0.00 N ATOM 520 CA SER A 36 -15.192 2.282 10.682 1.00 0.00 C ATOM 521 C SER A 36 -14.863 1.116 9.748 1.00 0.00 C ATOM 522 O SER A 36 -13.694 0.845 9.477 1.00 0.00 O ATOM 523 CB SER A 36 -14.939 1.884 12.138 1.00 0.00 C ATOM 524 OG SER A 36 -15.128 2.978 13.031 1.00 0.00 O ATOM 0 H SER A 36 -17.249 2.226 11.080 1.00 0.00 H new ATOM 0 HA SER A 36 -14.541 3.123 10.445 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.611 1.071 12.414 1.00 0.00 H new ATOM 0 HB3 SER A 36 -13.922 1.505 12.239 1.00 0.00 H new ATOM 0 HG SER A 36 -14.959 2.683 13.950 1.00 0.00 H new ATOM 530 N ARG A 37 -15.914 0.458 9.283 1.00 0.00 N ATOM 531 CA ARG A 37 -15.751 -0.673 8.385 1.00 0.00 C ATOM 532 C ARG A 37 -15.748 -0.199 6.930 1.00 0.00 C ATOM 533 O ARG A 37 -15.841 -1.009 6.009 1.00 0.00 O ATOM 534 CB ARG A 37 -16.872 -1.696 8.578 1.00 0.00 C ATOM 535 CG ARG A 37 -16.321 -3.123 8.561 1.00 0.00 C ATOM 536 CD ARG A 37 -16.078 -3.634 9.983 1.00 0.00 C ATOM 537 NE ARG A 37 -14.632 -3.589 10.296 1.00 0.00 N ATOM 538 CZ ARG A 37 -13.727 -4.473 9.824 1.00 0.00 C ATOM 539 NH1 ARG A 37 -14.113 -5.480 9.011 1.00 0.00 N ATOM 540 NH2 ARG A 37 -12.460 -4.338 10.169 1.00 0.00 N ATOM 0 H ARG A 37 -16.882 0.686 9.511 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.798 -1.147 8.619 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.380 -1.510 9.524 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.615 -1.580 7.789 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -17.023 -3.782 8.049 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.389 -3.150 7.997 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.632 -3.025 10.697 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.448 -4.655 10.080 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.298 -2.843 10.907 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.094 -5.577 8.749 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.423 -6.144 8.659 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -12.177 -3.574 10.783 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -11.764 -4.997 9.821 1.00 0.00 H new ATOM 553 N ALA A 38 -15.639 1.111 6.768 1.00 0.00 N ATOM 554 CA ALA A 38 -15.622 1.703 5.441 1.00 0.00 C ATOM 555 C ALA A 38 -14.181 1.761 4.931 1.00 0.00 C ATOM 556 O ALA A 38 -13.880 1.259 3.849 1.00 0.00 O ATOM 557 CB ALA A 38 -16.280 3.083 5.488 1.00 0.00 C ATOM 0 H ALA A 38 -15.562 1.780 7.534 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.195 1.093 4.742 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -16.267 3.526 4.492 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.311 2.983 5.827 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.732 3.724 6.178 1.00 0.00 H new