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= -0.238 K(o=-0.24,f=-3.9!) 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 -38.253 1.788 12.923 1.00 0.00 N ATOM 303 CA ALA A 23 -37.924 0.381 12.771 1.00 0.00 C ATOM 304 C ALA A 23 -36.405 0.223 12.683 1.00 0.00 C ATOM 305 O ALA A 23 -35.718 0.210 13.704 1.00 0.00 O ATOM 306 CB ALA A 23 -38.641 -0.181 11.542 1.00 0.00 C ATOM 0 HA ALA A 23 -38.265 -0.188 13.636 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.394 -1.237 11.428 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.718 -0.072 11.668 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.322 0.364 10.654 1.00 0.00 H new ATOM 312 N GLN A 24 -35.924 0.108 11.454 1.00 0.00 N ATOM 313 CA GLN A 24 -34.498 -0.048 11.219 1.00 0.00 C ATOM 314 C GLN A 24 -33.758 1.245 11.567 1.00 0.00 C ATOM 315 O GLN A 24 -32.529 1.284 11.553 1.00 0.00 O ATOM 316 CB GLN A 24 -34.223 -0.465 9.773 1.00 0.00 C ATOM 317 CG GLN A 24 -33.440 -1.778 9.720 1.00 0.00 C ATOM 318 CD GLN A 24 -34.334 -2.965 10.086 1.00 0.00 C ATOM 319 OE1 GLN A 24 -35.244 -2.865 10.893 1.00 0.00 O ATOM 320 NE2 GLN A 24 -34.026 -4.091 9.448 1.00 0.00 N ATOM 0 H GLN A 24 -36.496 0.120 10.610 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.127 -0.841 11.868 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.166 -0.578 9.238 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.660 0.319 9.266 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.031 -1.921 8.720 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -32.595 -1.729 10.407 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -33.251 -4.106 8.785 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -34.564 -4.940 9.622 1.00 0.00 H new ATOM 329 N ALA A 25 -34.538 2.272 11.872 1.00 0.00 N ATOM 330 CA ALA A 25 -33.972 3.563 12.223 1.00 0.00 C ATOM 331 C ALA A 25 -32.929 3.375 13.326 1.00 0.00 C ATOM 332 O ALA A 25 -32.048 4.215 13.502 1.00 0.00 O ATOM 333 CB ALA A 25 -35.094 4.517 12.638 1.00 0.00 C ATOM 0 H ALA A 25 -35.557 2.236 11.883 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.468 4.007 11.365 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.669 5.486 12.901 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.792 4.640 11.810 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.621 4.106 13.499 1.00 0.00 H new ATOM 339 N ARG A 26 -33.063 2.267 14.040 1.00 0.00 N ATOM 340 CA ARG A 26 -32.143 1.957 15.121 1.00 0.00 C ATOM 341 C ARG A 26 -30.768 1.589 14.559 1.00 0.00 C ATOM 342 O ARG A 26 -29.746 1.843 15.195 1.00 0.00 O ATOM 343 CB ARG A 26 -32.665 0.799 15.974 1.00 0.00 C ATOM 344 CG ARG A 26 -32.174 0.917 17.418 1.00 0.00 C ATOM 345 CD ARG A 26 -33.350 1.027 18.390 1.00 0.00 C ATOM 346 NE ARG A 26 -32.955 1.821 19.575 1.00 0.00 N ATOM 347 CZ ARG A 26 -33.783 2.112 20.601 1.00 0.00 C ATOM 348 NH1 ARG A 26 -35.060 1.675 20.597 1.00 0.00 N ATOM 349 NH2 ARG A 26 -33.324 2.830 21.609 1.00 0.00 N ATOM 0 H ARG A 26 -33.795 1.573 13.891 1.00 0.00 H new ATOM 0 HA ARG A 26 -32.057 2.845 15.748 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.755 0.792 15.956 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.333 -0.149 15.550 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.568 0.047 17.672 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -31.532 1.793 17.517 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -34.200 1.497 17.894 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -33.671 0.032 18.699 1.00 0.00 H new ATOM 0 HE ARG A 26 -31.998 2.170 19.619 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -35.407 1.120 19.815 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -35.678 1.900 21.376 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -32.357 3.156 21.605 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -33.936 3.059 22.392 1.00 0.00 H new ATOM 362 N ALA A 27 -30.788 0.997 13.374 1.00 0.00 N ATOM 363 CA ALA A 27 -29.556 0.591 12.720 1.00 0.00 C ATOM 364 C ALA A 27 -28.786 1.836 12.275 1.00 0.00 C ATOM 365 O ALA A 27 -27.557 1.829 12.235 1.00 0.00 O ATOM 366 CB ALA A 27 -29.881 -0.342 11.552 1.00 0.00 C ATOM 0 H ALA A 27 -31.638 0.789 12.850 1.00 0.00 H new ATOM 0 HA ALA A 27 -28.919 0.038 13.411 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -28.956 -0.646 11.061 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.401 -1.224 11.925 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.517 0.179 10.836 1.00 0.00 H new ATOM 372 N ARG A 28 -29.542 2.875 11.951 1.00 0.00 N ATOM 373 CA ARG A 28 -28.946 4.125 11.510 1.00 0.00 C ATOM 374 C ARG A 28 -28.067 4.713 12.616 1.00 0.00 C ATOM 375 O ARG A 28 -27.075 5.383 12.335 1.00 0.00 O ATOM 376 CB ARG A 28 -30.022 5.143 11.128 1.00 0.00 C ATOM 377 CG ARG A 28 -29.740 5.747 9.750 1.00 0.00 C ATOM 378 CD ARG A 28 -28.676 6.843 9.840 1.00 0.00 C ATOM 379 NE ARG A 28 -27.337 6.271 9.578 1.00 0.00 N ATOM 380 CZ ARG A 28 -26.288 6.982 9.112 1.00 0.00 C ATOM 381 NH1 ARG A 28 -26.416 8.300 8.851 1.00 0.00 N ATOM 382 NH2 ARG A 28 -25.136 6.368 8.914 1.00 0.00 N ATOM 0 H ARG A 28 -30.561 2.877 11.985 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.337 3.911 10.632 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.999 4.661 11.125 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -30.060 5.935 11.876 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -29.406 4.965 9.068 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.659 6.160 9.335 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -28.892 7.631 9.118 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -28.697 7.302 10.828 1.00 0.00 H new ATOM 0 HE ARG A 28 -27.198 5.277 9.761 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.310 8.766 9.006 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.619 8.830 8.499 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.049 5.371 9.113 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.334 6.890 8.562 1.00 0.00 H new ATOM 395 N GLU A 29 -28.464 4.441 13.851 1.00 0.00 N ATOM 396 CA GLU A 29 -27.724 4.935 15.000 1.00 0.00 C ATOM 397 C GLU A 29 -26.514 4.042 15.277 1.00 0.00 C ATOM 398 O GLU A 29 -25.529 4.488 15.863 1.00 0.00 O ATOM 399 CB GLU A 29 -28.627 5.033 16.232 1.00 0.00 C ATOM 400 CG GLU A 29 -29.263 6.420 16.337 1.00 0.00 C ATOM 401 CD GLU A 29 -28.476 7.314 17.297 1.00 0.00 C ATOM 402 OE1 GLU A 29 -28.684 7.245 18.518 1.00 0.00 O ATOM 403 OE2 GLU A 29 -27.622 8.100 16.735 1.00 0.00 O ATOM 0 H GLU A 29 -29.288 3.885 14.081 1.00 0.00 H new ATOM 0 HA GLU A 29 -27.365 5.939 14.772 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -29.408 4.274 16.176 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -28.046 4.827 17.131 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -29.299 6.883 15.351 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -30.292 6.327 16.683 1.00 0.00 H new ATOM 411 N ARG A 30 -26.627 2.795 14.842 1.00 0.00 N ATOM 412 CA ARG A 30 -25.554 1.835 15.035 1.00 0.00 C ATOM 413 C ARG A 30 -24.592 1.867 13.846 1.00 0.00 C ATOM 414 O ARG A 30 -23.405 1.578 13.995 1.00 0.00 O ATOM 415 CB ARG A 30 -26.106 0.417 15.196 1.00 0.00 C ATOM 416 CG ARG A 30 -26.259 0.053 16.674 1.00 0.00 C ATOM 417 CD ARG A 30 -25.766 -1.370 16.943 1.00 0.00 C ATOM 418 NE ARG A 30 -24.796 -1.367 18.060 1.00 0.00 N ATOM 419 CZ ARG A 30 -24.039 -2.430 18.408 1.00 0.00 C ATOM 420 NH1 ARG A 30 -24.134 -3.591 17.727 1.00 0.00 N ATOM 421 NH2 ARG A 30 -23.205 -2.316 19.425 1.00 0.00 N ATOM 0 H ARG A 30 -27.446 2.428 14.357 1.00 0.00 H new ATOM 0 HA ARG A 30 -25.022 2.112 15.945 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.072 0.340 14.697 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.438 -0.294 14.710 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.696 0.758 17.286 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.305 0.141 16.967 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -26.610 -2.016 17.185 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -25.299 -1.778 16.046 1.00 0.00 H new ATOM 0 HE ARG A 30 -24.692 -0.509 18.601 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -24.781 -3.671 16.943 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -23.559 -4.389 17.997 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -23.140 -1.435 19.935 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -22.626 -3.109 19.701 1.00 0.00 H new ATOM 434 N GLU A 31 -25.139 2.222 12.693 1.00 0.00 N ATOM 435 CA GLU A 31 -24.343 2.297 11.479 1.00 0.00 C ATOM 436 C GLU A 31 -23.229 3.334 11.637 1.00 0.00 C ATOM 437 O GLU A 31 -22.237 3.299 10.911 1.00 0.00 O ATOM 438 CB GLU A 31 -25.221 2.615 10.267 1.00 0.00 C ATOM 439 CG GLU A 31 -24.783 1.806 9.045 1.00 0.00 C ATOM 440 CD GLU A 31 -25.994 1.261 8.285 1.00 0.00 C ATOM 441 OE1 GLU A 31 -27.119 1.744 8.483 1.00 0.00 O ATOM 442 OE2 GLU A 31 -25.735 0.302 7.462 1.00 0.00 O ATOM 0 H GLU A 31 -26.123 2.461 12.573 1.00 0.00 H new ATOM 0 HA GLU A 31 -23.884 1.323 11.308 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.263 2.393 10.500 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -25.164 3.680 10.042 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -24.187 2.434 8.383 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -24.146 0.980 9.361 1.00 0.00 H new ATOM 450 N ARG A 32 -23.431 4.231 12.590 1.00 0.00 N ATOM 451 CA ARG A 32 -22.456 5.276 12.853 1.00 0.00 C ATOM 452 C ARG A 32 -21.111 4.661 13.243 1.00 0.00 C ATOM 453 O ARG A 32 -20.059 5.247 12.989 1.00 0.00 O ATOM 454 CB ARG A 32 -22.930 6.202 13.975 1.00 0.00 C ATOM 455 CG ARG A 32 -22.083 7.475 14.030 1.00 0.00 C ATOM 456 CD ARG A 32 -21.201 7.494 15.280 1.00 0.00 C ATOM 457 NE ARG A 32 -19.789 7.723 14.900 1.00 0.00 N ATOM 458 CZ ARG A 32 -19.299 8.913 14.493 1.00 0.00 C ATOM 459 NH1 ARG A 32 -20.103 9.993 14.409 1.00 0.00 N ATOM 460 NH2 ARG A 32 -18.020 9.004 14.178 1.00 0.00 N ATOM 0 H ARG A 32 -24.256 4.256 13.190 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.341 5.860 11.940 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.976 6.464 13.818 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.872 5.681 14.931 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.458 7.539 13.139 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.734 8.349 14.027 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -21.535 8.278 15.959 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -21.294 6.549 15.815 1.00 0.00 H new ATOM 0 HE ARG A 32 -19.146 6.932 14.949 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -21.090 9.914 14.654 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -19.724 10.888 14.100 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -17.419 8.183 14.244 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -17.633 9.896 13.869 1.00 0.00 H new ATOM 473 N LEU A 33 -21.188 3.487 13.853 1.00 0.00 N ATOM 474 CA LEU A 33 -19.989 2.786 14.281 1.00 0.00 C ATOM 475 C LEU A 33 -19.503 1.879 13.149 1.00 0.00 C ATOM 476 O LEU A 33 -18.377 1.385 13.184 1.00 0.00 O ATOM 477 CB LEU A 33 -20.241 2.047 15.597 1.00 0.00 C ATOM 478 CG LEU A 33 -19.263 2.350 16.734 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.851 3.376 17.704 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.836 1.065 17.447 1.00 0.00 C ATOM 0 H LEU A 33 -22.062 3.004 14.061 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.187 3.494 14.489 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.249 2.286 15.938 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.217 0.975 15.399 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.365 2.793 16.303 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -19.136 3.573 18.502 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.063 4.302 17.170 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.774 2.985 18.132 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -18.141 1.309 18.251 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -19.714 0.571 17.864 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -18.349 0.399 16.735 1.00 0.00 H new ATOM 492 N ALA A 34 -20.377 1.687 12.171 1.00 0.00 N ATOM 493 CA ALA A 34 -20.051 0.847 11.031 1.00 0.00 C ATOM 494 C ALA A 34 -19.239 1.660 10.020 1.00 0.00 C ATOM 495 O ALA A 34 -18.928 1.173 8.934 1.00 0.00 O ATOM 496 CB ALA A 34 -21.339 0.284 10.427 1.00 0.00 C ATOM 0 H ALA A 34 -21.310 2.099 12.145 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.439 -0.000 11.340 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.095 -0.346 9.572 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -21.864 -0.309 11.176 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -21.978 1.105 10.102 1.00 0.00 H new ATOM 502 N HIS A 35 -18.920 2.884 10.413 1.00 0.00 N ATOM 503 CA HIS A 35 -18.151 3.769 9.555 1.00 0.00 C ATOM 504 C HIS A 35 -16.658 3.588 9.837 1.00 0.00 C ATOM 505 O HIS A 35 -15.817 4.068 9.079 1.00 0.00 O ATOM 506 CB HIS A 35 -18.613 5.219 9.715 1.00 0.00 C ATOM 507 CG HIS A 35 -18.617 6.008 8.428 1.00 0.00 C ATOM 508 ND1 HIS A 35 -19.750 6.164 7.647 1.00 0.00 N ATOM 509 CD2 HIS A 35 -17.617 6.685 7.794 1.00 0.00 C ATOM 510 CE1 HIS A 35 -19.433 6.902 6.593 1.00 0.00 C ATOM 511 NE2 HIS A 35 -18.110 7.223 6.686 1.00 0.00 N ATOM 0 H HIS A 35 -19.180 3.284 11.315 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.323 3.508 8.511 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.618 5.225 10.136 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.964 5.719 10.434 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -16.596 6.769 8.136 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -20.104 7.197 5.800 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -17.586 7.784 6.014 1.00 0.00 H new ATOM 519 N SER A 36 -16.375 2.895 10.930 1.00 0.00 N ATOM 520 CA SER A 36 -14.999 2.644 11.322 1.00 0.00 C ATOM 521 C SER A 36 -14.505 1.340 10.694 1.00 0.00 C ATOM 522 O SER A 36 -13.300 1.118 10.583 1.00 0.00 O ATOM 523 CB SER A 36 -14.862 2.585 12.845 1.00 0.00 C ATOM 524 OG SER A 36 -13.868 3.486 13.327 1.00 0.00 O ATOM 0 H SER A 36 -17.076 2.499 11.557 1.00 0.00 H new ATOM 0 HA SER A 36 -14.385 3.469 10.961 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.821 2.823 13.305 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.608 1.569 13.147 1.00 0.00 H new ATOM 0 HG SER A 36 -13.812 3.420 14.303 1.00 0.00 H new ATOM 530 N ARG A 37 -15.460 0.511 10.299 1.00 0.00 N ATOM 531 CA ARG A 37 -15.137 -0.765 9.685 1.00 0.00 C ATOM 532 C ARG A 37 -15.018 -0.609 8.168 1.00 0.00 C ATOM 533 O ARG A 37 -14.967 -1.600 7.440 1.00 0.00 O ATOM 534 CB ARG A 37 -16.205 -1.814 10.001 1.00 0.00 C ATOM 535 CG ARG A 37 -15.566 -3.165 10.330 1.00 0.00 C ATOM 536 CD ARG A 37 -16.601 -4.136 10.904 1.00 0.00 C ATOM 537 NE ARG A 37 -17.005 -5.114 9.870 1.00 0.00 N ATOM 538 CZ ARG A 37 -17.632 -6.280 10.135 1.00 0.00 C ATOM 539 NH1 ARG A 37 -17.932 -6.623 11.406 1.00 0.00 N ATOM 540 NH2 ARG A 37 -17.947 -7.080 9.133 1.00 0.00 N ATOM 0 H ARG A 37 -16.458 0.699 10.392 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.184 -1.099 10.095 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -16.811 -1.479 10.843 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -16.876 -1.923 9.149 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.123 -3.591 9.430 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.757 -3.024 11.047 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.184 -4.657 11.766 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.473 -3.585 11.256 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.797 -4.894 8.896 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.685 -5.999 12.174 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.406 -7.506 11.598 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.716 -6.814 8.176 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.421 -7.964 9.316 1.00 0.00 H new ATOM 553 N ALA A 38 -14.978 0.643 7.735 1.00 0.00 N ATOM 554 CA ALA A 38 -14.866 0.941 6.317 1.00 0.00 C ATOM 555 C ALA A 38 -13.392 0.917 5.910 1.00 0.00 C ATOM 556 O ALA A 38 -12.999 0.153 5.029 1.00 0.00 O ATOM 557 CB ALA A 38 -15.530 2.288 6.025 1.00 0.00 C ATOM 0 H ALA A 38 -15.021 1.462 8.341 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.384 0.187 5.724 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.446 2.512 4.962 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.583 2.243 6.305 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.035 3.070 6.601 1.00 0.00 H new