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= -0.363 X(o=-0.36,f=-0.35) USER MOD Single : A 35 HIS : no HD1:sc= -0.0506 X(o=-0.051,f=-0.29) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.520 2.500 12.194 1.00 0.00 N ATOM 303 CA ALA A 23 -38.012 2.295 13.540 1.00 0.00 C ATOM 304 C ALA A 23 -36.585 1.749 13.464 1.00 0.00 C ATOM 305 O ALA A 23 -36.060 1.234 14.450 1.00 0.00 O ATOM 306 CB ALA A 23 -38.953 1.362 14.304 1.00 0.00 C ATOM 0 HA ALA A 23 -37.975 3.239 14.084 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.572 1.208 15.314 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.946 1.809 14.355 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -39.012 0.403 13.789 1.00 0.00 H new ATOM 312 N GLN A 24 -35.997 1.880 12.284 1.00 0.00 N ATOM 313 CA GLN A 24 -34.641 1.406 12.066 1.00 0.00 C ATOM 314 C GLN A 24 -33.634 2.511 12.392 1.00 0.00 C ATOM 315 O GLN A 24 -32.425 2.300 12.305 1.00 0.00 O ATOM 316 CB GLN A 24 -34.459 0.903 10.633 1.00 0.00 C ATOM 317 CG GLN A 24 -33.828 -0.491 10.617 1.00 0.00 C ATOM 318 CD GLN A 24 -34.720 -1.504 11.337 1.00 0.00 C ATOM 319 OE1 GLN A 24 -35.875 -1.704 10.998 1.00 0.00 O ATOM 320 NE2 GLN A 24 -34.121 -2.131 12.345 1.00 0.00 N ATOM 0 H GLN A 24 -36.435 2.308 11.468 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.459 0.566 12.736 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.425 0.875 10.128 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.829 1.598 10.077 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.667 -0.810 9.587 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -32.850 -0.457 11.096 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -33.151 -1.915 12.575 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -34.631 -2.828 12.888 1.00 0.00 H new ATOM 329 N ALA A 25 -34.169 3.666 12.760 1.00 0.00 N ATOM 330 CA ALA A 25 -33.332 4.804 13.099 1.00 0.00 C ATOM 331 C ALA A 25 -32.441 4.441 14.287 1.00 0.00 C ATOM 332 O ALA A 25 -31.412 5.076 14.514 1.00 0.00 O ATOM 333 CB ALA A 25 -34.216 6.021 13.383 1.00 0.00 C ATOM 0 H ALA A 25 -35.172 3.838 12.831 1.00 0.00 H new ATOM 0 HA ALA A 25 -32.679 5.062 12.265 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -33.588 6.875 13.637 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -34.807 6.256 12.498 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -34.883 5.800 14.216 1.00 0.00 H new ATOM 339 N ARG A 26 -32.868 3.420 15.016 1.00 0.00 N ATOM 340 CA ARG A 26 -32.121 2.964 16.176 1.00 0.00 C ATOM 341 C ARG A 26 -30.841 2.249 15.736 1.00 0.00 C ATOM 342 O ARG A 26 -29.832 2.289 16.438 1.00 0.00 O ATOM 343 CB ARG A 26 -32.959 2.013 17.032 1.00 0.00 C ATOM 344 CG ARG A 26 -32.876 2.389 18.513 1.00 0.00 C ATOM 345 CD ARG A 26 -34.250 2.300 19.180 1.00 0.00 C ATOM 346 NE ARG A 26 -34.904 3.628 19.173 1.00 0.00 N ATOM 347 CZ ARG A 26 -34.702 4.575 20.113 1.00 0.00 C ATOM 348 NH1 ARG A 26 -33.862 4.349 21.145 1.00 0.00 N ATOM 349 NH2 ARG A 26 -35.339 5.727 20.008 1.00 0.00 N ATOM 0 H ARG A 26 -33.722 2.896 14.826 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.866 3.841 16.771 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.998 2.043 16.704 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.610 0.990 16.893 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -32.177 1.725 19.022 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -32.484 3.401 18.613 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -34.872 1.576 18.654 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -34.143 1.943 20.205 1.00 0.00 H new ATOM 0 HE ARG A 26 -35.547 3.840 18.410 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -33.374 3.457 21.219 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -33.715 5.071 21.851 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -35.972 5.890 19.225 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -35.198 6.454 20.710 1.00 0.00 H new ATOM 362 N ALA A 27 -30.925 1.613 14.577 1.00 0.00 N ATOM 363 CA ALA A 27 -29.787 0.891 14.036 1.00 0.00 C ATOM 364 C ALA A 27 -28.717 1.891 13.594 1.00 0.00 C ATOM 365 O ALA A 27 -27.525 1.593 13.644 1.00 0.00 O ATOM 366 CB ALA A 27 -30.252 -0.010 12.889 1.00 0.00 C ATOM 0 H ALA A 27 -31.764 1.583 13.998 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.344 0.248 14.797 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.398 -0.552 12.483 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.989 -0.721 13.261 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.700 0.601 12.105 1.00 0.00 H new ATOM 372 N ARG A 28 -29.182 3.058 13.171 1.00 0.00 N ATOM 373 CA ARG A 28 -28.280 4.104 12.721 1.00 0.00 C ATOM 374 C ARG A 28 -27.357 4.537 13.862 1.00 0.00 C ATOM 375 O ARG A 28 -26.218 4.937 13.627 1.00 0.00 O ATOM 376 CB ARG A 28 -29.056 5.320 12.213 1.00 0.00 C ATOM 377 CG ARG A 28 -28.302 6.018 11.079 1.00 0.00 C ATOM 378 CD ARG A 28 -27.580 7.267 11.589 1.00 0.00 C ATOM 379 NE ARG A 28 -26.940 7.978 10.460 1.00 0.00 N ATOM 380 CZ ARG A 28 -27.589 8.828 9.636 1.00 0.00 C ATOM 381 NH1 ARG A 28 -28.904 9.080 9.809 1.00 0.00 N ATOM 382 NH2 ARG A 28 -26.919 9.409 8.659 1.00 0.00 N ATOM 0 H ARG A 28 -30.172 3.302 13.131 1.00 0.00 H new ATOM 0 HA ARG A 28 -27.686 3.699 11.902 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.039 5.007 11.862 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.218 6.021 13.032 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -27.580 5.330 10.640 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -29.000 6.294 10.289 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -28.288 7.927 12.091 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.828 6.987 12.326 1.00 0.00 H new ATOM 0 HE ARG A 28 -25.947 7.816 10.294 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -29.415 8.627 10.567 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -29.387 9.724 9.182 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.926 9.213 8.535 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -27.394 10.054 8.028 1.00 0.00 H new ATOM 395 N GLU A 29 -27.884 4.442 15.075 1.00 0.00 N ATOM 396 CA GLU A 29 -27.122 4.819 16.253 1.00 0.00 C ATOM 397 C GLU A 29 -26.180 3.685 16.661 1.00 0.00 C ATOM 398 O GLU A 29 -25.157 3.923 17.300 1.00 0.00 O ATOM 399 CB GLU A 29 -28.051 5.203 17.407 1.00 0.00 C ATOM 400 CG GLU A 29 -27.661 6.560 17.996 1.00 0.00 C ATOM 401 CD GLU A 29 -28.318 6.774 19.362 1.00 0.00 C ATOM 402 OE1 GLU A 29 -28.127 5.958 20.276 1.00 0.00 O ATOM 403 OE2 GLU A 29 -29.048 7.832 19.456 1.00 0.00 O ATOM 0 H GLU A 29 -28.829 4.109 15.267 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.520 5.694 16.008 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -29.081 5.239 17.053 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -28.007 4.439 18.183 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -26.577 6.619 18.096 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -27.962 7.356 17.315 1.00 0.00 H new ATOM 411 N ARG A 30 -26.560 2.476 16.276 1.00 0.00 N ATOM 412 CA ARG A 30 -25.762 1.304 16.594 1.00 0.00 C ATOM 413 C ARG A 30 -24.746 1.036 15.482 1.00 0.00 C ATOM 414 O ARG A 30 -23.675 0.485 15.734 1.00 0.00 O ATOM 415 CB ARG A 30 -26.646 0.068 16.776 1.00 0.00 C ATOM 416 CG ARG A 30 -26.974 -0.158 18.253 1.00 0.00 C ATOM 417 CD ARG A 30 -26.265 -1.403 18.788 1.00 0.00 C ATOM 418 NE ARG A 30 -27.251 -2.479 19.038 1.00 0.00 N ATOM 419 CZ ARG A 30 -26.937 -3.789 19.122 1.00 0.00 C ATOM 420 NH1 ARG A 30 -25.658 -4.198 18.977 1.00 0.00 N ATOM 421 NH2 ARG A 30 -27.898 -4.664 19.349 1.00 0.00 N ATOM 0 H ARG A 30 -27.410 2.282 15.747 1.00 0.00 H new ATOM 0 HA ARG A 30 -25.239 1.503 17.529 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.569 0.190 16.209 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -26.139 -0.809 16.374 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -26.673 0.714 18.834 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -28.051 -0.267 18.377 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -25.518 -1.743 18.071 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -25.736 -1.162 19.710 1.00 0.00 H new ATOM 0 HE ARG A 30 -28.229 -2.214 19.154 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -24.921 -3.515 18.803 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -25.429 -5.190 19.042 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -28.861 -4.347 19.458 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -27.678 -5.658 19.415 1.00 0.00 H new ATOM 434 N GLU A 31 -25.118 1.437 14.275 1.00 0.00 N ATOM 435 CA GLU A 31 -24.253 1.247 13.123 1.00 0.00 C ATOM 436 C GLU A 31 -23.336 2.458 12.942 1.00 0.00 C ATOM 437 O GLU A 31 -22.717 2.622 11.892 1.00 0.00 O ATOM 438 CB GLU A 31 -25.072 0.986 11.858 1.00 0.00 C ATOM 439 CG GLU A 31 -25.415 -0.499 11.723 1.00 0.00 C ATOM 440 CD GLU A 31 -26.623 -0.702 10.806 1.00 0.00 C ATOM 441 OE1 GLU A 31 -27.737 -0.276 11.145 1.00 0.00 O ATOM 442 OE2 GLU A 31 -26.373 -1.327 9.706 1.00 0.00 O ATOM 0 H GLU A 31 -26.007 1.893 14.070 1.00 0.00 H new ATOM 0 HA GLU A 31 -23.632 0.369 13.301 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -25.990 1.574 11.887 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.511 1.314 10.983 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -24.556 -1.039 11.324 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -25.626 -0.918 12.707 1.00 0.00 H new ATOM 450 N ARG A 32 -23.277 3.276 13.983 1.00 0.00 N ATOM 451 CA ARG A 32 -22.447 4.468 13.952 1.00 0.00 C ATOM 452 C ARG A 32 -20.984 4.089 13.713 1.00 0.00 C ATOM 453 O ARG A 32 -20.230 4.857 13.118 1.00 0.00 O ATOM 454 CB ARG A 32 -22.557 5.250 15.263 1.00 0.00 C ATOM 455 CG ARG A 32 -22.287 4.345 16.466 1.00 0.00 C ATOM 456 CD ARG A 32 -20.894 4.603 17.045 1.00 0.00 C ATOM 457 NE ARG A 32 -20.970 4.701 18.520 1.00 0.00 N ATOM 458 CZ ARG A 32 -20.069 5.356 19.282 1.00 0.00 C ATOM 459 NH1 ARG A 32 -19.014 5.978 18.714 1.00 0.00 N ATOM 460 NH2 ARG A 32 -20.235 5.380 20.591 1.00 0.00 N ATOM 0 H ARG A 32 -23.791 3.136 14.853 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.801 5.098 13.136 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -21.846 6.076 15.258 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -23.552 5.686 15.348 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -23.042 4.519 17.233 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.372 3.301 16.166 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -20.218 3.797 16.760 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -20.484 5.524 16.632 1.00 0.00 H new ATOM 0 HE ARG A 32 -21.752 4.245 18.990 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -18.893 5.955 17.701 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -18.338 6.471 19.297 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -21.035 4.908 21.012 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -19.563 5.871 21.181 1.00 0.00 H new ATOM 473 N LEU A 33 -20.627 2.906 14.191 1.00 0.00 N ATOM 474 CA LEU A 33 -19.267 2.416 14.037 1.00 0.00 C ATOM 475 C LEU A 33 -19.157 1.634 12.726 1.00 0.00 C ATOM 476 O LEU A 33 -18.055 1.346 12.262 1.00 0.00 O ATOM 477 CB LEU A 33 -18.844 1.614 15.269 1.00 0.00 C ATOM 478 CG LEU A 33 -17.544 2.057 15.943 1.00 0.00 C ATOM 479 CD1 LEU A 33 -17.684 3.460 16.537 1.00 0.00 C ATOM 480 CD2 LEU A 33 -17.093 1.035 16.988 1.00 0.00 C ATOM 0 H LEU A 33 -21.255 2.272 14.685 1.00 0.00 H new ATOM 0 HA LEU A 33 -18.567 3.249 13.972 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -19.647 1.665 16.004 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -18.742 0.568 14.980 1.00 0.00 H new ATOM 0 HG LEU A 33 -16.765 2.106 15.182 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -16.746 3.750 17.010 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -17.925 4.168 15.744 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -18.481 3.462 17.281 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -16.167 1.374 17.452 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -17.864 0.930 17.751 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -16.926 0.072 16.506 1.00 0.00 H new ATOM 492 N ALA A 34 -20.314 1.313 12.167 1.00 0.00 N ATOM 493 CA ALA A 34 -20.362 0.570 10.919 1.00 0.00 C ATOM 494 C ALA A 34 -20.171 1.535 9.748 1.00 0.00 C ATOM 495 O ALA A 34 -20.262 1.136 8.588 1.00 0.00 O ATOM 496 CB ALA A 34 -21.682 -0.198 10.832 1.00 0.00 C ATOM 0 H ALA A 34 -21.226 1.554 12.555 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.556 -0.162 10.878 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.718 -0.755 9.896 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -21.756 -0.891 11.670 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.515 0.504 10.868 1.00 0.00 H new ATOM 502 N HIS A 35 -19.909 2.788 10.092 1.00 0.00 N ATOM 503 CA HIS A 35 -19.704 3.814 9.084 1.00 0.00 C ATOM 504 C HIS A 35 -18.218 3.893 8.726 1.00 0.00 C ATOM 505 O HIS A 35 -17.846 4.529 7.742 1.00 0.00 O ATOM 506 CB HIS A 35 -20.274 5.155 9.549 1.00 0.00 C ATOM 507 CG HIS A 35 -21.699 5.401 9.115 1.00 0.00 C ATOM 508 ND1 HIS A 35 -22.099 5.346 7.791 1.00 0.00 N ATOM 509 CD2 HIS A 35 -22.813 5.701 9.842 1.00 0.00 C ATOM 510 CE1 HIS A 35 -23.397 5.605 7.736 1.00 0.00 C ATOM 511 NE2 HIS A 35 -23.838 5.825 9.008 1.00 0.00 N ATOM 0 H HIS A 35 -19.834 3.116 11.055 1.00 0.00 H new ATOM 0 HA HIS A 35 -20.247 3.550 8.176 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -20.223 5.202 10.637 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -19.645 5.958 9.166 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -22.854 5.818 10.915 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -24.000 5.636 6.841 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -24.797 6.048 9.274 1.00 0.00 H new ATOM 519 N SER A 36 -17.410 3.236 9.546 1.00 0.00 N ATOM 520 CA SER A 36 -15.973 3.224 9.328 1.00 0.00 C ATOM 521 C SER A 36 -15.588 2.041 8.438 1.00 0.00 C ATOM 522 O SER A 36 -14.518 2.037 7.832 1.00 0.00 O ATOM 523 CB SER A 36 -15.216 3.158 10.656 1.00 0.00 C ATOM 524 OG SER A 36 -14.057 3.987 10.652 1.00 0.00 O ATOM 0 H SER A 36 -17.723 2.709 10.361 1.00 0.00 H new ATOM 0 HA SER A 36 -15.695 4.152 8.828 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.878 3.464 11.466 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.924 2.127 10.856 1.00 0.00 H new ATOM 0 HG SER A 36 -13.603 3.918 11.518 1.00 0.00 H new ATOM 530 N ARG A 37 -16.483 1.064 8.387 1.00 0.00 N ATOM 531 CA ARG A 37 -16.250 -0.122 7.581 1.00 0.00 C ATOM 532 C ARG A 37 -16.797 0.082 6.167 1.00 0.00 C ATOM 533 O ARG A 37 -16.900 -0.870 5.394 1.00 0.00 O ATOM 534 CB ARG A 37 -16.915 -1.351 8.205 1.00 0.00 C ATOM 535 CG ARG A 37 -15.992 -2.569 8.131 1.00 0.00 C ATOM 536 CD ARG A 37 -16.564 -3.739 8.935 1.00 0.00 C ATOM 537 NE ARG A 37 -15.973 -5.012 8.466 1.00 0.00 N ATOM 538 CZ ARG A 37 -15.869 -6.123 9.226 1.00 0.00 C ATOM 539 NH1 ARG A 37 -16.318 -6.128 10.499 1.00 0.00 N ATOM 540 NH2 ARG A 37 -15.322 -7.206 8.705 1.00 0.00 N ATOM 0 H ARG A 37 -17.370 1.070 8.891 1.00 0.00 H new ATOM 0 HA ARG A 37 -15.174 -0.288 7.538 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.168 -1.144 9.245 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.850 -1.566 7.687 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.860 -2.867 7.091 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.006 -2.307 8.515 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.354 -3.600 9.995 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.648 -3.770 8.827 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.622 -5.053 7.509 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.740 -5.288 10.894 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.235 -6.972 11.066 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -14.986 -7.195 7.742 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.236 -8.054 9.265 1.00 0.00 H new ATOM 553 N ALA A 38 -17.133 1.329 5.870 1.00 0.00 N ATOM 554 CA ALA A 38 -17.667 1.669 4.563 1.00 0.00 C ATOM 555 C ALA A 38 -16.515 1.794 3.563 1.00 0.00 C ATOM 556 O ALA A 38 -16.467 1.067 2.572 1.00 0.00 O ATOM 557 CB ALA A 38 -18.491 2.955 4.666 1.00 0.00 C ATOM 0 H ALA A 38 -17.045 2.116 6.513 1.00 0.00 H new ATOM 0 HA ALA A 38 -18.332 0.883 4.204 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -18.892 3.210 3.685 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -19.313 2.805 5.366 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -17.856 3.767 5.021 1.00 0.00 H new