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= -0.311 X(o=-0.31,f=-0.03) USER MOD Single : A 35 HIS : no HD1:sc= -0.259 X(o=-0.26,f=-0.032) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.778 1.792 13.025 1.00 0.00 N ATOM 303 CA ALA A 23 -37.999 1.314 14.154 1.00 0.00 C ATOM 304 C ALA A 23 -36.562 1.051 13.703 1.00 0.00 C ATOM 305 O ALA A 23 -35.803 0.376 14.397 1.00 0.00 O ATOM 306 CB ALA A 23 -38.664 0.067 14.741 1.00 0.00 C ATOM 0 HA ALA A 23 -37.964 2.067 14.942 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.080 -0.292 15.588 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.672 0.315 15.074 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.715 -0.711 13.979 1.00 0.00 H new ATOM 312 N GLN A 24 -36.230 1.597 12.542 1.00 0.00 N ATOM 313 CA GLN A 24 -34.897 1.430 11.989 1.00 0.00 C ATOM 314 C GLN A 24 -33.961 2.515 12.524 1.00 0.00 C ATOM 315 O GLN A 24 -32.773 2.529 12.202 1.00 0.00 O ATOM 316 CB GLN A 24 -34.932 1.440 10.460 1.00 0.00 C ATOM 317 CG GLN A 24 -35.164 0.033 9.907 1.00 0.00 C ATOM 318 CD GLN A 24 -33.862 -0.772 9.892 1.00 0.00 C ATOM 319 OE1 GLN A 24 -33.068 -0.701 8.969 1.00 0.00 O ATOM 320 NE2 GLN A 24 -33.689 -1.539 10.965 1.00 0.00 N ATOM 0 H GLN A 24 -36.862 2.156 11.969 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.513 0.459 12.304 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.724 2.105 10.115 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.993 1.836 10.074 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -35.908 -0.483 10.515 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -35.568 0.097 8.897 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -34.394 -1.551 11.702 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -32.851 -2.115 11.051 1.00 0.00 H new ATOM 329 N ALA A 25 -34.530 3.398 13.332 1.00 0.00 N ATOM 330 CA ALA A 25 -33.761 4.484 13.914 1.00 0.00 C ATOM 331 C ALA A 25 -32.636 3.904 14.774 1.00 0.00 C ATOM 332 O ALA A 25 -31.651 4.584 15.055 1.00 0.00 O ATOM 333 CB ALA A 25 -34.692 5.398 14.713 1.00 0.00 C ATOM 0 H ALA A 25 -35.515 3.383 13.597 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.301 5.089 13.133 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.115 6.213 15.150 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.455 5.808 14.052 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.170 4.825 15.508 1.00 0.00 H new ATOM 339 N ARG A 26 -32.821 2.652 15.166 1.00 0.00 N ATOM 340 CA ARG A 26 -31.834 1.972 15.988 1.00 0.00 C ATOM 341 C ARG A 26 -30.593 1.637 15.158 1.00 0.00 C ATOM 342 O ARG A 26 -29.481 1.605 15.684 1.00 0.00 O ATOM 343 CB ARG A 26 -32.405 0.683 16.581 1.00 0.00 C ATOM 344 CG ARG A 26 -32.206 0.642 18.098 1.00 0.00 C ATOM 345 CD ARG A 26 -33.536 0.823 18.831 1.00 0.00 C ATOM 346 NE ARG A 26 -33.876 2.261 18.915 1.00 0.00 N ATOM 347 CZ ARG A 26 -34.858 2.762 19.694 1.00 0.00 C ATOM 348 NH1 ARG A 26 -35.606 1.945 20.465 1.00 0.00 N ATOM 349 NH2 ARG A 26 -35.076 4.064 19.690 1.00 0.00 N ATOM 0 H ARG A 26 -33.639 2.091 14.930 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.561 2.643 16.802 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.467 0.611 16.348 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -31.919 -0.179 16.123 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.756 -0.309 18.384 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -31.511 1.427 18.398 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -34.326 0.284 18.307 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -33.470 0.397 19.832 1.00 0.00 H new ATOM 0 HE ARG A 26 -33.334 2.914 18.349 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -35.431 0.940 20.462 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -36.346 2.332 21.050 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -34.506 4.675 19.104 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -35.814 4.459 20.273 1.00 0.00 H new ATOM 362 N ALA A 27 -30.824 1.395 13.876 1.00 0.00 N ATOM 363 CA ALA A 27 -29.739 1.064 12.969 1.00 0.00 C ATOM 364 C ALA A 27 -28.870 2.304 12.745 1.00 0.00 C ATOM 365 O ALA A 27 -27.666 2.191 12.524 1.00 0.00 O ATOM 366 CB ALA A 27 -30.314 0.512 11.664 1.00 0.00 C ATOM 0 H ALA A 27 -31.748 1.422 13.444 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.104 0.289 13.398 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.499 0.264 10.984 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.897 -0.384 11.874 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.956 1.263 11.203 1.00 0.00 H new ATOM 372 N ARG A 28 -29.516 3.459 12.811 1.00 0.00 N ATOM 373 CA ARG A 28 -28.818 4.718 12.618 1.00 0.00 C ATOM 374 C ARG A 28 -27.750 4.904 13.698 1.00 0.00 C ATOM 375 O ARG A 28 -26.719 5.529 13.454 1.00 0.00 O ATOM 376 CB ARG A 28 -29.790 5.899 12.662 1.00 0.00 C ATOM 377 CG ARG A 28 -29.336 7.019 11.725 1.00 0.00 C ATOM 378 CD ARG A 28 -30.375 7.274 10.631 1.00 0.00 C ATOM 379 NE ARG A 28 -31.100 8.535 10.906 1.00 0.00 N ATOM 380 CZ ARG A 28 -30.658 9.757 10.541 1.00 0.00 C ATOM 381 NH1 ARG A 28 -29.488 9.894 9.881 1.00 0.00 N ATOM 382 NH2 ARG A 28 -31.387 10.817 10.838 1.00 0.00 N ATOM 0 H ARG A 28 -30.515 3.549 12.995 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.345 4.688 11.636 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.787 5.564 12.377 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.860 6.279 13.681 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -29.173 7.933 12.297 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -28.382 6.753 11.270 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.885 7.331 9.659 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -31.079 6.443 10.585 1.00 0.00 H new ATOM 0 HE ARG A 28 -31.989 8.477 11.402 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -28.931 9.070 9.654 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -29.161 10.821 9.609 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -32.270 10.705 11.336 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -31.067 11.748 10.569 1.00 0.00 H new ATOM 395 N GLU A 29 -28.035 4.351 14.867 1.00 0.00 N ATOM 396 CA GLU A 29 -27.112 4.448 15.985 1.00 0.00 C ATOM 397 C GLU A 29 -26.004 3.401 15.851 1.00 0.00 C ATOM 398 O GLU A 29 -24.909 3.580 16.382 1.00 0.00 O ATOM 399 CB GLU A 29 -27.848 4.300 17.319 1.00 0.00 C ATOM 400 CG GLU A 29 -28.125 5.667 17.947 1.00 0.00 C ATOM 401 CD GLU A 29 -28.718 5.515 19.349 1.00 0.00 C ATOM 402 OE1 GLU A 29 -28.105 4.876 20.216 1.00 0.00 O ATOM 403 OE2 GLU A 29 -29.859 6.091 19.523 1.00 0.00 O ATOM 0 H GLU A 29 -28.892 3.834 15.065 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.655 5.437 15.968 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.788 3.770 17.163 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.251 3.696 18.003 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -27.200 6.241 18.000 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -28.814 6.229 17.316 1.00 0.00 H new ATOM 411 N ARG A 30 -26.327 2.332 15.139 1.00 0.00 N ATOM 412 CA ARG A 30 -25.372 1.257 14.928 1.00 0.00 C ATOM 413 C ARG A 30 -24.557 1.512 13.659 1.00 0.00 C ATOM 414 O ARG A 30 -23.409 1.081 13.557 1.00 0.00 O ATOM 415 CB ARG A 30 -26.082 -0.093 14.807 1.00 0.00 C ATOM 416 CG ARG A 30 -26.110 -0.820 16.153 1.00 0.00 C ATOM 417 CD ARG A 30 -25.906 -2.325 15.968 1.00 0.00 C ATOM 418 NE ARG A 30 -25.960 -3.009 17.279 1.00 0.00 N ATOM 419 CZ ARG A 30 -25.433 -4.228 17.520 1.00 0.00 C ATOM 420 NH1 ARG A 30 -24.806 -4.909 16.538 1.00 0.00 N ATOM 421 NH2 ARG A 30 -25.540 -4.744 18.731 1.00 0.00 N ATOM 0 H ARG A 30 -27.237 2.187 14.701 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.707 1.230 15.791 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.101 0.058 14.450 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.573 -0.710 14.067 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.331 -0.421 16.802 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.063 -0.637 16.649 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -26.675 -2.726 15.308 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -24.945 -2.514 15.490 1.00 0.00 H new ATOM 0 HE ARG A 30 -26.425 -2.529 18.049 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -24.728 -4.503 15.606 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -24.410 -5.830 16.728 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -26.015 -4.222 19.467 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -25.147 -5.664 18.930 1.00 0.00 H new ATOM 434 N GLU A 31 -25.181 2.212 12.723 1.00 0.00 N ATOM 435 CA GLU A 31 -24.528 2.530 11.465 1.00 0.00 C ATOM 436 C GLU A 31 -23.350 3.477 11.703 1.00 0.00 C ATOM 437 O GLU A 31 -22.389 3.484 10.935 1.00 0.00 O ATOM 438 CB GLU A 31 -25.520 3.130 10.468 1.00 0.00 C ATOM 439 CG GLU A 31 -26.265 2.032 9.706 1.00 0.00 C ATOM 440 CD GLU A 31 -26.932 2.592 8.449 1.00 0.00 C ATOM 441 OE1 GLU A 31 -28.164 2.529 8.320 1.00 0.00 O ATOM 442 OE2 GLU A 31 -26.124 3.109 7.587 1.00 0.00 O ATOM 0 H GLU A 31 -26.133 2.568 12.811 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.145 1.605 11.034 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.235 3.760 10.996 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.990 3.771 9.763 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -25.569 1.240 9.430 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -27.019 1.583 10.353 1.00 0.00 H new ATOM 450 N ARG A 32 -23.462 4.253 12.771 1.00 0.00 N ATOM 451 CA ARG A 32 -22.418 5.202 13.120 1.00 0.00 C ATOM 452 C ARG A 32 -21.094 4.472 13.352 1.00 0.00 C ATOM 453 O ARG A 32 -20.024 5.028 13.110 1.00 0.00 O ATOM 454 CB ARG A 32 -22.787 5.987 14.380 1.00 0.00 C ATOM 455 CG ARG A 32 -23.107 7.445 14.043 1.00 0.00 C ATOM 456 CD ARG A 32 -24.223 7.983 14.941 1.00 0.00 C ATOM 457 NE ARG A 32 -24.996 9.019 14.221 1.00 0.00 N ATOM 458 CZ ARG A 32 -26.026 9.706 14.760 1.00 0.00 C ATOM 459 NH1 ARG A 32 -26.415 9.472 16.032 1.00 0.00 N ATOM 460 NH2 ARG A 32 -26.647 10.610 14.026 1.00 0.00 N ATOM 0 H ARG A 32 -24.260 4.244 13.406 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.312 5.899 12.289 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.648 5.524 14.862 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -21.963 5.947 15.092 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.212 8.055 14.164 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -23.407 7.523 12.998 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.883 7.169 15.243 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -23.797 8.403 15.852 1.00 0.00 H new ATOM 0 HE ARG A 32 -24.735 9.227 13.257 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -25.930 8.772 16.593 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -27.194 9.995 16.432 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -26.347 10.781 13.066 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -27.427 11.137 14.418 1.00 0.00 H new ATOM 473 N LEU A 33 -21.209 3.236 13.817 1.00 0.00 N ATOM 474 CA LEU A 33 -20.034 2.425 14.084 1.00 0.00 C ATOM 475 C LEU A 33 -19.667 1.636 12.825 1.00 0.00 C ATOM 476 O LEU A 33 -18.573 1.082 12.733 1.00 0.00 O ATOM 477 CB LEU A 33 -20.258 1.546 15.317 1.00 0.00 C ATOM 478 CG LEU A 33 -19.202 1.655 16.419 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.853 1.653 17.803 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.149 0.554 16.279 1.00 0.00 C ATOM 0 H LEU A 33 -22.098 2.777 14.015 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.180 3.059 14.324 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.229 1.796 15.745 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.311 0.507 14.993 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.687 2.609 16.307 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -19.081 1.731 18.568 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.534 2.500 17.886 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.409 0.726 17.942 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -17.410 0.654 17.074 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -18.630 -0.421 16.351 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -17.655 0.644 15.311 1.00 0.00 H new ATOM 492 N ALA A 34 -20.604 1.611 11.888 1.00 0.00 N ATOM 493 CA ALA A 34 -20.393 0.900 10.639 1.00 0.00 C ATOM 494 C ALA A 34 -19.590 1.784 9.682 1.00 0.00 C ATOM 495 O ALA A 34 -19.369 1.417 8.530 1.00 0.00 O ATOM 496 CB ALA A 34 -21.744 0.484 10.054 1.00 0.00 C ATOM 0 H ALA A 34 -21.510 2.072 11.969 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.817 -0.010 10.808 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.586 -0.050 9.117 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.261 -0.167 10.759 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.349 1.372 9.869 1.00 0.00 H new ATOM 502 N HIS A 35 -19.177 2.933 10.196 1.00 0.00 N ATOM 503 CA HIS A 35 -18.404 3.873 9.402 1.00 0.00 C ATOM 504 C HIS A 35 -16.912 3.579 9.568 1.00 0.00 C ATOM 505 O HIS A 35 -16.086 4.101 8.820 1.00 0.00 O ATOM 506 CB HIS A 35 -18.768 5.315 9.761 1.00 0.00 C ATOM 507 CG HIS A 35 -18.484 6.312 8.662 1.00 0.00 C ATOM 508 ND1 HIS A 35 -18.068 7.607 8.914 1.00 0.00 N ATOM 509 CD2 HIS A 35 -18.560 6.188 7.306 1.00 0.00 C ATOM 510 CE1 HIS A 35 -17.905 8.227 7.755 1.00 0.00 C ATOM 511 NE2 HIS A 35 -18.211 7.346 6.759 1.00 0.00 N ATOM 0 H HIS A 35 -19.363 3.234 11.153 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.648 3.750 8.347 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.828 5.359 10.013 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -18.215 5.607 10.654 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -18.854 5.299 6.768 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -17.586 9.250 7.622 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -18.177 7.545 5.759 1.00 0.00 H new ATOM 519 N SER A 36 -16.611 2.745 10.552 1.00 0.00 N ATOM 520 CA SER A 36 -15.233 2.376 10.826 1.00 0.00 C ATOM 521 C SER A 36 -14.855 1.131 10.020 1.00 0.00 C ATOM 522 O SER A 36 -13.674 0.859 9.808 1.00 0.00 O ATOM 523 CB SER A 36 -15.015 2.126 12.319 1.00 0.00 C ATOM 524 OG SER A 36 -14.716 3.329 13.023 1.00 0.00 O ATOM 0 H SER A 36 -17.299 2.314 11.170 1.00 0.00 H new ATOM 0 HA SER A 36 -14.592 3.205 10.527 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.909 1.669 12.745 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.199 1.415 12.452 1.00 0.00 H new ATOM 0 HG SER A 36 -14.585 3.128 13.973 1.00 0.00 H new ATOM 530 N ARG A 37 -15.879 0.409 9.591 1.00 0.00 N ATOM 531 CA ARG A 37 -15.669 -0.800 8.812 1.00 0.00 C ATOM 532 C ARG A 37 -15.631 -0.469 7.319 1.00 0.00 C ATOM 533 O ARG A 37 -15.682 -1.367 6.480 1.00 0.00 O ATOM 534 CB ARG A 37 -16.777 -1.822 9.073 1.00 0.00 C ATOM 535 CG ARG A 37 -16.201 -3.233 9.207 1.00 0.00 C ATOM 536 CD ARG A 37 -17.309 -4.286 9.146 1.00 0.00 C ATOM 537 NE ARG A 37 -17.951 -4.422 10.472 1.00 0.00 N ATOM 538 CZ ARG A 37 -18.669 -5.498 10.859 1.00 0.00 C ATOM 539 NH1 ARG A 37 -18.842 -6.543 10.022 1.00 0.00 N ATOM 540 NH2 ARG A 37 -19.199 -5.513 12.068 1.00 0.00 N ATOM 0 H ARG A 37 -16.857 0.638 9.768 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.715 -1.230 9.117 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.314 -1.557 9.984 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.500 -1.796 8.258 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.480 -3.412 8.410 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.662 -3.321 10.150 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -18.052 -4.002 8.401 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.894 -5.244 8.833 1.00 0.00 H new ATOM 0 HE ARG A 37 -17.845 -3.655 11.136 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -18.429 -6.523 9.090 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -19.386 -7.352 10.322 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -19.063 -4.719 12.694 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -19.744 -6.318 12.376 1.00 0.00 H new ATOM 553 N ALA A 38 -15.541 0.821 7.033 1.00 0.00 N ATOM 554 CA ALA A 38 -15.495 1.281 5.656 1.00 0.00 C ATOM 555 C ALA A 38 -14.056 1.203 5.144 1.00 0.00 C ATOM 556 O ALA A 38 -13.780 0.526 4.155 1.00 0.00 O ATOM 557 CB ALA A 38 -16.068 2.697 5.571 1.00 0.00 C ATOM 0 H ALA A 38 -15.499 1.563 7.732 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.107 0.643 5.018 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -16.033 3.042 4.538 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.101 2.693 5.918 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.478 3.366 6.197 1.00 0.00 H new