USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 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= -0.491 K(o=-0.49,f=-1.1) USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.307 F(o=-1.1,f=-0.31) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.744 2.350 12.908 1.00 0.00 N ATOM 303 CA ALA A 23 -37.982 1.827 14.029 1.00 0.00 C ATOM 304 C ALA A 23 -36.563 1.494 13.564 1.00 0.00 C ATOM 305 O ALA A 23 -35.833 0.779 14.250 1.00 0.00 O ATOM 306 CB ALA A 23 -38.704 0.612 14.615 1.00 0.00 C ATOM 0 HA ALA A 23 -37.903 2.572 14.821 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.132 0.220 15.456 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.696 0.908 14.957 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.799 -0.159 13.850 1.00 0.00 H new ATOM 312 N GLN A 24 -36.215 2.027 12.402 1.00 0.00 N ATOM 313 CA GLN A 24 -34.896 1.795 11.838 1.00 0.00 C ATOM 314 C GLN A 24 -33.886 2.784 12.424 1.00 0.00 C ATOM 315 O GLN A 24 -32.702 2.735 12.097 1.00 0.00 O ATOM 316 CB GLN A 24 -34.929 1.885 10.311 1.00 0.00 C ATOM 317 CG GLN A 24 -33.874 0.971 9.685 1.00 0.00 C ATOM 318 CD GLN A 24 -34.180 -0.500 9.976 1.00 0.00 C ATOM 319 OE1 GLN A 24 -33.675 -1.091 10.916 1.00 0.00 O ATOM 320 NE2 GLN A 24 -35.033 -1.055 9.120 1.00 0.00 N ATOM 0 H GLN A 24 -36.823 2.619 11.836 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.582 0.785 12.103 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.918 1.606 9.948 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -34.754 2.915 10.000 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.841 1.133 8.608 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -32.889 1.225 10.076 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -35.419 -0.503 8.354 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -35.301 -2.033 9.229 1.00 0.00 H new ATOM 329 N ALA A 25 -34.393 3.660 13.279 1.00 0.00 N ATOM 330 CA ALA A 25 -33.550 4.660 13.913 1.00 0.00 C ATOM 331 C ALA A 25 -32.468 3.960 14.738 1.00 0.00 C ATOM 332 O ALA A 25 -31.437 4.554 15.048 1.00 0.00 O ATOM 333 CB ALA A 25 -34.416 5.594 14.761 1.00 0.00 C ATOM 0 H ALA A 25 -35.376 3.698 13.548 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.049 5.271 13.162 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -33.784 6.344 15.237 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.149 6.088 14.124 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -34.932 5.016 15.527 1.00 0.00 H new ATOM 339 N ARG A 26 -32.740 2.706 15.069 1.00 0.00 N ATOM 340 CA ARG A 26 -31.802 1.918 15.851 1.00 0.00 C ATOM 341 C ARG A 26 -30.587 1.542 15.001 1.00 0.00 C ATOM 342 O ARG A 26 -29.479 1.409 15.520 1.00 0.00 O ATOM 343 CB ARG A 26 -32.461 0.643 16.380 1.00 0.00 C ATOM 344 CG ARG A 26 -32.117 0.418 17.853 1.00 0.00 C ATOM 345 CD ARG A 26 -31.956 -1.073 18.158 1.00 0.00 C ATOM 346 NE ARG A 26 -31.256 -1.253 19.449 1.00 0.00 N ATOM 347 CZ ARG A 26 -30.978 -2.454 19.998 1.00 0.00 C ATOM 348 NH1 ARG A 26 -31.341 -3.594 19.372 1.00 0.00 N ATOM 349 NH2 ARG A 26 -30.348 -2.498 21.157 1.00 0.00 N ATOM 0 H ARG A 26 -33.596 2.216 14.810 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.483 2.526 16.698 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.542 0.713 16.262 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.131 -0.213 15.791 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.195 0.945 18.099 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -32.902 0.839 18.482 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -32.934 -1.553 18.195 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -31.394 -1.557 17.360 1.00 0.00 H new ATOM 0 HE ARG A 26 -30.965 -0.417 19.956 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -31.829 -3.551 18.477 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -31.127 -4.498 19.794 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -30.079 -1.632 21.624 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -30.130 -3.398 21.585 1.00 0.00 H new ATOM 362 N ALA A 27 -30.835 1.380 13.710 1.00 0.00 N ATOM 363 CA ALA A 27 -29.775 1.022 12.783 1.00 0.00 C ATOM 364 C ALA A 27 -28.823 2.208 12.620 1.00 0.00 C ATOM 365 O ALA A 27 -27.629 2.024 12.390 1.00 0.00 O ATOM 366 CB ALA A 27 -30.387 0.578 11.453 1.00 0.00 C ATOM 0 H ALA A 27 -31.755 1.490 13.284 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.194 0.185 13.170 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.591 0.310 10.758 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -31.031 -0.286 11.619 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.976 1.394 11.033 1.00 0.00 H new ATOM 372 N ARG A 28 -29.388 3.400 12.745 1.00 0.00 N ATOM 373 CA ARG A 28 -28.604 4.617 12.614 1.00 0.00 C ATOM 374 C ARG A 28 -27.526 4.673 13.698 1.00 0.00 C ATOM 375 O ARG A 28 -26.453 5.235 13.483 1.00 0.00 O ATOM 376 CB ARG A 28 -29.492 5.858 12.723 1.00 0.00 C ATOM 377 CG ARG A 28 -29.154 6.872 11.628 1.00 0.00 C ATOM 378 CD ARG A 28 -30.142 8.040 11.639 1.00 0.00 C ATOM 379 NE ARG A 28 -29.451 9.282 12.052 1.00 0.00 N ATOM 380 CZ ARG A 28 -29.300 9.674 13.335 1.00 0.00 C ATOM 381 NH1 ARG A 28 -29.791 8.922 14.343 1.00 0.00 N ATOM 382 NH2 ARG A 28 -28.665 10.803 13.590 1.00 0.00 N ATOM 0 H ARG A 28 -30.379 3.549 12.936 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.135 4.605 11.630 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.540 5.568 12.644 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.362 6.318 13.702 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.141 7.247 11.774 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -29.175 6.382 10.655 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -30.577 8.168 10.648 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -30.963 7.826 12.323 1.00 0.00 H new ATOM 0 HE ARG A 28 -29.065 9.879 11.321 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -30.280 8.051 14.138 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -29.673 9.225 15.310 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -28.297 11.365 12.823 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -28.543 11.113 14.554 1.00 0.00 H new ATOM 395 N GLU A 29 -27.848 4.082 14.840 1.00 0.00 N ATOM 396 CA GLU A 29 -26.920 4.058 15.958 1.00 0.00 C ATOM 397 C GLU A 29 -25.887 2.945 15.766 1.00 0.00 C ATOM 398 O GLU A 29 -24.783 3.021 16.302 1.00 0.00 O ATOM 399 CB GLU A 29 -27.665 3.893 17.284 1.00 0.00 C ATOM 400 CG GLU A 29 -27.954 5.252 17.924 1.00 0.00 C ATOM 401 CD GLU A 29 -29.450 5.423 18.195 1.00 0.00 C ATOM 402 OE1 GLU A 29 -30.280 4.851 17.474 1.00 0.00 O ATOM 403 OE2 GLU A 29 -29.738 6.183 19.197 1.00 0.00 O ATOM 0 H GLU A 29 -28.738 3.616 15.015 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.395 5.012 15.991 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.601 3.360 17.115 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.070 3.285 17.966 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -27.399 5.344 18.857 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -27.606 6.049 17.267 1.00 0.00 H new ATOM 411 N ARG A 30 -26.284 1.939 15.001 1.00 0.00 N ATOM 412 CA ARG A 30 -25.407 0.812 14.733 1.00 0.00 C ATOM 413 C ARG A 30 -24.575 1.075 13.475 1.00 0.00 C ATOM 414 O ARG A 30 -23.460 0.571 13.347 1.00 0.00 O ATOM 415 CB ARG A 30 -26.208 -0.477 14.545 1.00 0.00 C ATOM 416 CG ARG A 30 -26.291 -1.266 15.854 1.00 0.00 C ATOM 417 CD ARG A 30 -27.499 -0.827 16.683 1.00 0.00 C ATOM 418 NE ARG A 30 -27.086 0.182 17.684 1.00 0.00 N ATOM 419 CZ ARG A 30 -26.479 -0.115 18.852 1.00 0.00 C ATOM 420 NH1 ARG A 30 -26.209 -1.397 19.177 1.00 0.00 N ATOM 421 NH2 ARG A 30 -26.154 0.866 19.673 1.00 0.00 N ATOM 0 H ARG A 30 -27.201 1.881 14.558 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.747 0.694 15.592 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.212 -0.238 14.196 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.741 -1.091 13.775 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -26.363 -2.332 15.636 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -25.377 -1.119 16.430 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -28.267 -0.411 16.030 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -27.939 -1.689 17.184 1.00 0.00 H new ATOM 0 HE ARG A 30 -27.272 1.164 17.478 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -26.464 -2.150 18.538 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -25.750 -1.613 20.062 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -26.362 1.832 19.421 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -25.695 0.658 20.560 1.00 0.00 H new ATOM 434 N GLU A 31 -25.149 1.865 12.579 1.00 0.00 N ATOM 435 CA GLU A 31 -24.475 2.200 11.337 1.00 0.00 C ATOM 436 C GLU A 31 -23.380 3.238 11.591 1.00 0.00 C ATOM 437 O GLU A 31 -22.395 3.299 10.857 1.00 0.00 O ATOM 438 CB GLU A 31 -25.472 2.701 10.290 1.00 0.00 C ATOM 439 CG GLU A 31 -26.196 1.532 9.619 1.00 0.00 C ATOM 440 CD GLU A 31 -26.550 1.865 8.168 1.00 0.00 C ATOM 441 OE1 GLU A 31 -26.735 3.044 7.831 1.00 0.00 O ATOM 442 OE2 GLU A 31 -26.631 0.848 7.379 1.00 0.00 O ATOM 0 H GLU A 31 -26.073 2.282 12.689 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.009 1.296 10.944 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.200 3.361 10.762 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.949 3.290 9.537 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -25.565 0.644 9.648 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -27.104 1.296 10.173 1.00 0.00 H new ATOM 450 N ARG A 32 -23.589 4.029 12.633 1.00 0.00 N ATOM 451 CA ARG A 32 -22.631 5.061 12.993 1.00 0.00 C ATOM 452 C ARG A 32 -21.266 4.438 13.290 1.00 0.00 C ATOM 453 O ARG A 32 -20.232 5.068 13.072 1.00 0.00 O ATOM 454 CB ARG A 32 -23.103 5.846 14.219 1.00 0.00 C ATOM 455 CG ARG A 32 -22.695 7.317 14.119 1.00 0.00 C ATOM 456 CD ARG A 32 -22.178 7.836 15.462 1.00 0.00 C ATOM 457 NE ARG A 32 -23.071 8.902 15.970 1.00 0.00 N ATOM 458 CZ ARG A 32 -22.925 9.503 17.170 1.00 0.00 C ATOM 459 NH1 ARG A 32 -21.919 9.148 17.997 1.00 0.00 N ATOM 460 NH2 ARG A 32 -23.781 10.444 17.522 1.00 0.00 N ATOM 0 H ARG A 32 -24.407 3.976 13.240 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.546 5.744 12.148 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -24.187 5.771 14.308 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.678 5.408 15.122 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.922 7.433 13.359 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -23.549 7.914 13.799 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -22.127 7.019 16.182 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -21.165 8.223 15.347 1.00 0.00 H new ATOM 0 HE ARG A 32 -23.845 9.201 15.376 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -21.261 8.420 17.717 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -21.816 9.608 18.902 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -24.538 10.707 16.891 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -23.685 10.908 18.425 1.00 0.00 H new ATOM 473 N LEU A 33 -21.306 3.209 13.782 1.00 0.00 N ATOM 474 CA LEU A 33 -20.084 2.494 14.110 1.00 0.00 C ATOM 475 C LEU A 33 -19.614 1.707 12.885 1.00 0.00 C ATOM 476 O LEU A 33 -18.479 1.235 12.844 1.00 0.00 O ATOM 477 CB LEU A 33 -20.288 1.629 15.355 1.00 0.00 C ATOM 478 CG LEU A 33 -19.284 1.840 16.491 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.707 3.006 17.386 1.00 0.00 C ATOM 480 CD2 LEU A 33 -19.078 0.551 17.288 1.00 0.00 C ATOM 0 H LEU A 33 -22.165 2.690 13.962 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.289 3.195 14.363 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.289 1.816 15.743 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.252 0.582 15.055 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.322 2.103 16.052 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -18.977 3.135 18.185 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -19.761 3.919 16.793 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.685 2.796 17.819 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -18.360 0.729 18.089 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -20.028 0.233 17.717 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -18.699 -0.229 16.627 1.00 0.00 H new ATOM 492 N ALA A 34 -20.510 1.591 11.916 1.00 0.00 N ATOM 493 CA ALA A 34 -20.201 0.869 10.693 1.00 0.00 C ATOM 494 C ALA A 34 -19.434 1.791 9.743 1.00 0.00 C ATOM 495 O ALA A 34 -19.145 1.416 8.607 1.00 0.00 O ATOM 496 CB ALA A 34 -21.495 0.338 10.073 1.00 0.00 C ATOM 0 H ALA A 34 -21.450 1.985 11.953 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.565 0.010 10.904 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.264 -0.203 9.156 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -21.987 -0.334 10.777 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.158 1.172 9.844 1.00 0.00 H new ATOM 502 N HIS A 35 -19.126 2.979 10.242 1.00 0.00 N ATOM 503 CA HIS A 35 -18.398 3.957 9.451 1.00 0.00 C ATOM 504 C HIS A 35 -16.895 3.780 9.674 1.00 0.00 C ATOM 505 O HIS A 35 -16.084 4.345 8.941 1.00 0.00 O ATOM 506 CB HIS A 35 -18.881 5.375 9.763 1.00 0.00 C ATOM 507 CG HIS A 35 -18.120 6.456 9.033 1.00 0.00 C ATOM 508 ND1 HIS A 35 -16.900 7.012 9.283 1.00 0.00 N flip ATOM 509 CD2 HIS A 35 -18.613 7.087 7.904 1.00 0.00 C flip ATOM 510 CE1 HIS A 35 -16.659 7.931 8.357 1.00 0.00 C flip ATOM 511 NE2 HIS A 35 -17.720 7.980 7.501 1.00 0.00 N flip ATOM 0 H HIS A 35 -19.367 3.287 11.184 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.595 3.793 8.391 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.938 5.453 9.507 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -18.799 5.548 10.836 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -19.563 6.886 7.432 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -15.769 8.540 8.292 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -17.810 8.596 6.693 1.00 0.00 H new ATOM 519 N SER A 36 -16.567 2.994 10.689 1.00 0.00 N ATOM 520 CA SER A 36 -15.176 2.735 11.017 1.00 0.00 C ATOM 521 C SER A 36 -14.679 1.504 10.257 1.00 0.00 C ATOM 522 O SER A 36 -13.474 1.314 10.097 1.00 0.00 O ATOM 523 CB SER A 36 -14.992 2.539 12.523 1.00 0.00 C ATOM 524 OG SER A 36 -13.912 3.314 13.035 1.00 0.00 O ATOM 0 H SER A 36 -17.242 2.528 11.295 1.00 0.00 H new ATOM 0 HA SER A 36 -14.587 3.602 10.716 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.912 2.814 13.039 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.812 1.484 12.732 1.00 0.00 H new ATOM 0 HG SER A 36 -13.829 3.162 14.000 1.00 0.00 H new ATOM 530 N ARG A 37 -15.632 0.700 9.809 1.00 0.00 N ATOM 531 CA ARG A 37 -15.306 -0.507 9.069 1.00 0.00 C ATOM 532 C ARG A 37 -15.196 -0.201 7.574 1.00 0.00 C ATOM 533 O ARG A 37 -15.143 -1.114 6.752 1.00 0.00 O ATOM 534 CB ARG A 37 -16.367 -1.588 9.285 1.00 0.00 C ATOM 535 CG ARG A 37 -15.720 -2.964 9.459 1.00 0.00 C ATOM 536 CD ARG A 37 -16.778 -4.070 9.468 1.00 0.00 C ATOM 537 NE ARG A 37 -16.490 -5.036 10.551 1.00 0.00 N ATOM 538 CZ ARG A 37 -15.678 -6.106 10.415 1.00 0.00 C ATOM 539 NH1 ARG A 37 -15.065 -6.355 9.238 1.00 0.00 N ATOM 540 NH2 ARG A 37 -15.492 -6.904 11.450 1.00 0.00 N ATOM 0 H ARG A 37 -16.630 0.861 9.944 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.349 -0.874 9.439 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -16.962 -1.348 10.166 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.049 -1.608 8.435 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.010 -3.141 8.651 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.155 -2.989 10.391 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -17.768 -3.637 9.610 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.789 -4.582 8.506 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.933 -4.884 11.457 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.214 -5.733 8.444 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.453 -7.165 9.143 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.959 -6.708 12.336 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -14.882 -7.717 11.364 1.00 0.00 H new ATOM 553 N ALA A 38 -15.165 1.088 7.268 1.00 0.00 N ATOM 554 CA ALA A 38 -15.062 1.526 5.886 1.00 0.00 C ATOM 555 C ALA A 38 -13.754 1.007 5.287 1.00 0.00 C ATOM 556 O ALA A 38 -13.768 0.226 4.337 1.00 0.00 O ATOM 557 CB ALA A 38 -15.167 3.051 5.825 1.00 0.00 C ATOM 0 H ALA A 38 -15.209 1.843 7.953 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.880 1.119 5.292 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.090 3.380 4.789 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.126 3.366 6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -14.360 3.495 6.408 1.00 0.00 H new