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=-0.00734 X(o=-0.0073,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.474 X(o=-0.47,f=-0.26) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.682 2.139 12.557 1.00 0.00 N ATOM 303 CA ALA A 23 -37.901 1.782 13.729 1.00 0.00 C ATOM 304 C ALA A 23 -36.438 1.589 13.322 1.00 0.00 C ATOM 305 O ALA A 23 -35.655 1.003 14.068 1.00 0.00 O ATOM 306 CB ALA A 23 -38.495 0.529 14.377 1.00 0.00 C ATOM 0 HA ALA A 23 -37.935 2.580 14.470 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -37.909 0.261 15.256 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.525 0.726 14.674 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.475 -0.294 13.663 1.00 0.00 H new ATOM 312 N GLN A 24 -36.115 2.094 12.141 1.00 0.00 N ATOM 313 CA GLN A 24 -34.760 1.985 11.626 1.00 0.00 C ATOM 314 C GLN A 24 -33.837 2.969 12.348 1.00 0.00 C ATOM 315 O GLN A 24 -32.637 3.010 12.081 1.00 0.00 O ATOM 316 CB GLN A 24 -34.729 2.212 10.113 1.00 0.00 C ATOM 317 CG GLN A 24 -34.697 3.706 9.784 1.00 0.00 C ATOM 318 CD GLN A 24 -35.680 4.040 8.660 1.00 0.00 C ATOM 319 OE1 GLN A 24 -35.526 3.627 7.522 1.00 0.00 O ATOM 320 NE2 GLN A 24 -36.696 4.810 9.041 1.00 0.00 N ATOM 0 H GLN A 24 -36.768 2.580 11.526 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.400 0.974 11.816 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -33.853 1.723 9.686 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -35.605 1.754 9.655 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -34.947 4.284 10.674 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -33.689 3.996 9.488 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -36.765 5.121 10.010 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -37.406 5.089 8.364 1.00 0.00 H new ATOM 329 N ALA A 25 -34.432 3.738 13.248 1.00 0.00 N ATOM 330 CA ALA A 25 -33.679 4.719 14.010 1.00 0.00 C ATOM 331 C ALA A 25 -32.596 4.005 14.822 1.00 0.00 C ATOM 332 O ALA A 25 -31.619 4.625 15.239 1.00 0.00 O ATOM 333 CB ALA A 25 -34.635 5.523 14.894 1.00 0.00 C ATOM 0 H ALA A 25 -35.428 3.701 13.467 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.182 5.423 13.343 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.070 6.259 15.466 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.367 6.034 14.268 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.150 4.850 15.579 1.00 0.00 H new ATOM 339 N ARG A 26 -32.806 2.712 15.021 1.00 0.00 N ATOM 340 CA ARG A 26 -31.859 1.908 15.775 1.00 0.00 C ATOM 341 C ARG A 26 -30.588 1.677 14.956 1.00 0.00 C ATOM 342 O ARG A 26 -29.499 1.555 15.515 1.00 0.00 O ATOM 343 CB ARG A 26 -32.466 0.555 16.155 1.00 0.00 C ATOM 344 CG ARG A 26 -32.239 0.250 17.637 1.00 0.00 C ATOM 345 CD ARG A 26 -32.621 -1.196 17.963 1.00 0.00 C ATOM 346 NE ARG A 26 -33.858 -1.222 18.775 1.00 0.00 N ATOM 347 CZ ARG A 26 -34.657 -2.303 18.902 1.00 0.00 C ATOM 348 NH1 ARG A 26 -34.354 -3.457 18.271 1.00 0.00 N ATOM 349 NH2 ARG A 26 -35.738 -2.214 19.654 1.00 0.00 N ATOM 0 H ARG A 26 -33.618 2.201 14.673 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.613 2.453 16.687 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.535 0.558 15.940 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.021 -0.232 15.546 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.193 0.420 17.891 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -32.830 0.933 18.247 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -32.769 -1.758 17.041 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -31.810 -1.682 18.505 1.00 0.00 H new ATOM 0 HE ARG A 26 -34.123 -0.370 19.269 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -33.516 -3.517 17.693 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -34.963 -4.269 18.372 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -35.959 -1.338 20.128 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -36.353 -3.021 19.761 1.00 0.00 H new ATOM 362 N ALA A 27 -30.768 1.625 13.644 1.00 0.00 N ATOM 363 CA ALA A 27 -29.649 1.411 12.743 1.00 0.00 C ATOM 364 C ALA A 27 -28.763 2.658 12.732 1.00 0.00 C ATOM 365 O ALA A 27 -27.551 2.561 12.543 1.00 0.00 O ATOM 366 CB ALA A 27 -30.175 1.057 11.350 1.00 0.00 C ATOM 0 H ALA A 27 -31.672 1.727 13.184 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.037 0.575 13.083 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.335 0.896 10.674 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.774 0.148 11.407 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.791 1.874 10.975 1.00 0.00 H new ATOM 372 N ARG A 28 -29.402 3.800 12.937 1.00 0.00 N ATOM 373 CA ARG A 28 -28.687 5.065 12.953 1.00 0.00 C ATOM 374 C ARG A 28 -27.662 5.081 14.090 1.00 0.00 C ATOM 375 O ARG A 28 -26.616 5.719 13.978 1.00 0.00 O ATOM 376 CB ARG A 28 -29.650 6.241 13.128 1.00 0.00 C ATOM 377 CG ARG A 28 -29.281 7.396 12.195 1.00 0.00 C ATOM 378 CD ARG A 28 -30.070 7.318 10.887 1.00 0.00 C ATOM 379 NE ARG A 28 -30.186 8.665 10.285 1.00 0.00 N ATOM 380 CZ ARG A 28 -31.013 8.968 9.261 1.00 0.00 C ATOM 381 NH1 ARG A 28 -31.805 8.020 8.716 1.00 0.00 N ATOM 382 NH2 ARG A 28 -31.035 10.205 8.801 1.00 0.00 N ATOM 0 H ARG A 28 -30.407 3.876 13.093 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.176 5.168 11.996 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.669 5.914 12.923 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.627 6.583 14.163 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -29.483 8.346 12.689 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -28.212 7.368 11.981 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.572 6.642 10.192 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -31.062 6.908 11.075 1.00 0.00 H new ATOM 0 HE ARG A 28 -29.605 9.411 10.667 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -31.782 7.066 9.077 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -32.427 8.257 7.943 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -30.433 10.915 9.218 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -31.654 10.451 8.028 1.00 0.00 H new ATOM 395 N GLU A 29 -27.999 4.372 15.157 1.00 0.00 N ATOM 396 CA GLU A 29 -27.122 4.297 16.313 1.00 0.00 C ATOM 397 C GLU A 29 -26.017 3.265 16.074 1.00 0.00 C ATOM 398 O GLU A 29 -24.943 3.351 16.668 1.00 0.00 O ATOM 399 CB GLU A 29 -27.912 3.970 17.581 1.00 0.00 C ATOM 400 CG GLU A 29 -27.727 5.061 18.638 1.00 0.00 C ATOM 401 CD GLU A 29 -26.740 4.615 19.719 1.00 0.00 C ATOM 402 OE1 GLU A 29 -26.823 3.476 20.202 1.00 0.00 O ATOM 403 OE2 GLU A 29 -25.863 5.499 20.055 1.00 0.00 O ATOM 0 H GLU A 29 -28.867 3.844 15.245 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.657 5.273 16.456 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.970 3.869 17.339 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.583 3.011 17.981 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -27.365 5.974 18.164 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -28.688 5.298 19.094 1.00 0.00 H new ATOM 411 N ARG A 30 -26.319 2.312 15.204 1.00 0.00 N ATOM 412 CA ARG A 30 -25.366 1.265 14.880 1.00 0.00 C ATOM 413 C ARG A 30 -24.497 1.687 13.694 1.00 0.00 C ATOM 414 O ARG A 30 -23.350 1.259 13.576 1.00 0.00 O ATOM 415 CB ARG A 30 -26.080 -0.045 14.540 1.00 0.00 C ATOM 416 CG ARG A 30 -26.170 -0.955 15.767 1.00 0.00 C ATOM 417 CD ARG A 30 -25.299 -2.200 15.591 1.00 0.00 C ATOM 418 NE ARG A 30 -25.368 -3.042 16.806 1.00 0.00 N ATOM 419 CZ ARG A 30 -24.609 -2.848 17.905 1.00 0.00 C ATOM 420 NH1 ARG A 30 -23.716 -1.837 17.952 1.00 0.00 N ATOM 421 NH2 ARG A 30 -24.754 -3.662 18.935 1.00 0.00 N ATOM 0 H ARG A 30 -27.211 2.244 14.714 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.738 1.106 15.757 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.082 0.169 14.167 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.545 -0.558 13.741 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.853 -0.407 16.654 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.206 -1.252 15.929 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -25.635 -2.769 14.724 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -24.267 -1.908 15.399 1.00 0.00 H new ATOM 0 HE ARG A 30 -26.031 -3.817 16.813 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -23.611 -1.212 17.153 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -23.147 -1.698 18.787 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -25.432 -4.423 18.892 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -24.188 -3.529 19.773 1.00 0.00 H new ATOM 434 N GLU A 31 -25.077 2.521 12.843 1.00 0.00 N ATOM 435 CA GLU A 31 -24.370 3.006 11.670 1.00 0.00 C ATOM 436 C GLU A 31 -23.087 3.728 12.085 1.00 0.00 C ATOM 437 O GLU A 31 -22.130 3.793 11.314 1.00 0.00 O ATOM 438 CB GLU A 31 -25.265 3.917 10.828 1.00 0.00 C ATOM 439 CG GLU A 31 -25.177 3.554 9.345 1.00 0.00 C ATOM 440 CD GLU A 31 -26.415 2.775 8.896 1.00 0.00 C ATOM 441 OE1 GLU A 31 -27.532 3.314 8.929 1.00 0.00 O ATOM 442 OE2 GLU A 31 -26.187 1.568 8.502 1.00 0.00 O ATOM 0 H GLU A 31 -26.029 2.873 12.943 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.098 2.149 11.053 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.298 3.831 11.166 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.968 4.956 10.970 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -25.079 4.462 8.750 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -24.283 2.957 9.166 1.00 0.00 H new ATOM 450 N ARG A 32 -23.107 4.253 13.301 1.00 0.00 N ATOM 451 CA ARG A 32 -21.957 4.968 13.827 1.00 0.00 C ATOM 452 C ARG A 32 -20.732 4.052 13.860 1.00 0.00 C ATOM 453 O ARG A 32 -19.601 4.518 13.729 1.00 0.00 O ATOM 454 CB ARG A 32 -22.232 5.491 15.239 1.00 0.00 C ATOM 455 CG ARG A 32 -22.146 7.018 15.285 1.00 0.00 C ATOM 456 CD ARG A 32 -20.846 7.474 15.951 1.00 0.00 C ATOM 457 NE ARG A 32 -20.198 8.521 15.130 1.00 0.00 N ATOM 458 CZ ARG A 32 -20.456 9.841 15.247 1.00 0.00 C ATOM 459 NH1 ARG A 32 -21.353 10.287 16.152 1.00 0.00 N ATOM 460 NH2 ARG A 32 -19.818 10.690 14.462 1.00 0.00 N ATOM 0 H ARG A 32 -23.902 4.197 13.938 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.764 5.815 13.169 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.222 5.169 15.563 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -21.513 5.062 15.936 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.201 7.420 14.273 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.999 7.418 15.833 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -21.055 7.860 16.949 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -20.172 6.626 16.072 1.00 0.00 H new ATOM 0 HE ARG A 32 -19.514 8.227 14.433 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -21.842 9.625 16.754 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -21.542 11.286 16.233 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -19.142 10.345 13.780 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -20.001 11.691 14.537 1.00 0.00 H new ATOM 473 N LEU A 33 -20.998 2.766 14.035 1.00 0.00 N ATOM 474 CA LEU A 33 -19.931 1.781 14.086 1.00 0.00 C ATOM 475 C LEU A 33 -19.652 1.265 12.673 1.00 0.00 C ATOM 476 O LEU A 33 -18.632 0.620 12.434 1.00 0.00 O ATOM 477 CB LEU A 33 -20.270 0.676 15.088 1.00 0.00 C ATOM 478 CG LEU A 33 -19.218 0.403 16.166 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.673 0.940 17.524 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.868 -1.085 16.225 1.00 0.00 C ATOM 0 H LEU A 33 -21.937 2.383 14.143 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.009 2.236 14.448 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.208 0.934 15.580 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.444 -0.247 14.536 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.307 0.937 15.898 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -18.908 0.733 18.272 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -19.832 2.016 17.455 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.605 0.454 17.814 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -18.119 -1.252 16.999 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -19.764 -1.661 16.457 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -18.472 -1.404 15.261 1.00 0.00 H new ATOM 492 N ALA A 34 -20.576 1.568 11.773 1.00 0.00 N ATOM 493 CA ALA A 34 -20.442 1.142 10.390 1.00 0.00 C ATOM 494 C ALA A 34 -19.531 2.120 9.646 1.00 0.00 C ATOM 495 O ALA A 34 -19.346 2.003 8.436 1.00 0.00 O ATOM 496 CB ALA A 34 -21.829 1.036 9.752 1.00 0.00 C ATOM 0 H ALA A 34 -21.420 2.103 11.974 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.982 0.156 10.335 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.729 0.717 8.715 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.427 0.308 10.300 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.321 2.008 9.786 1.00 0.00 H new ATOM 502 N HIS A 35 -18.986 3.062 10.401 1.00 0.00 N ATOM 503 CA HIS A 35 -18.098 4.060 9.829 1.00 0.00 C ATOM 504 C HIS A 35 -16.654 3.560 9.894 1.00 0.00 C ATOM 505 O HIS A 35 -15.764 4.137 9.270 1.00 0.00 O ATOM 506 CB HIS A 35 -18.288 5.414 10.514 1.00 0.00 C ATOM 507 CG HIS A 35 -18.628 6.540 9.567 1.00 0.00 C ATOM 508 ND1 HIS A 35 -19.138 7.753 9.997 1.00 0.00 N ATOM 509 CD2 HIS A 35 -18.524 6.625 8.210 1.00 0.00 C ATOM 510 CE1 HIS A 35 -19.330 8.525 8.937 1.00 0.00 C ATOM 511 NE2 HIS A 35 -18.949 7.824 7.830 1.00 0.00 N ATOM 0 H HIS A 35 -19.142 3.155 11.405 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.346 4.212 8.779 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.081 5.326 11.257 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.375 5.669 11.052 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -18.158 5.848 7.555 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -19.720 9.532 8.948 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -18.985 8.165 6.869 1.00 0.00 H new ATOM 519 N SER A 36 -16.465 2.492 10.655 1.00 0.00 N ATOM 520 CA SER A 36 -15.144 1.907 10.810 1.00 0.00 C ATOM 521 C SER A 36 -14.911 0.846 9.733 1.00 0.00 C ATOM 522 O SER A 36 -13.770 0.490 9.443 1.00 0.00 O ATOM 523 CB SER A 36 -14.972 1.297 12.202 1.00 0.00 C ATOM 524 OG SER A 36 -14.850 2.295 13.212 1.00 0.00 O ATOM 0 H SER A 36 -17.205 2.016 11.171 1.00 0.00 H new ATOM 0 HA SER A 36 -14.404 2.699 10.696 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.826 0.658 12.426 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.087 0.661 12.212 1.00 0.00 H new ATOM 0 HG SER A 36 -14.744 1.865 14.086 1.00 0.00 H new ATOM 530 N ARG A 37 -16.012 0.370 9.169 1.00 0.00 N ATOM 531 CA ARG A 37 -15.942 -0.643 8.130 1.00 0.00 C ATOM 532 C ARG A 37 -15.827 0.015 6.753 1.00 0.00 C ATOM 533 O ARG A 37 -15.973 -0.650 5.729 1.00 0.00 O ATOM 534 CB ARG A 37 -17.178 -1.544 8.155 1.00 0.00 C ATOM 535 CG ARG A 37 -16.794 -3.009 7.935 1.00 0.00 C ATOM 536 CD ARG A 37 -17.562 -3.605 6.754 1.00 0.00 C ATOM 537 NE ARG A 37 -17.219 -5.037 6.599 1.00 0.00 N ATOM 538 CZ ARG A 37 -16.097 -5.485 5.995 1.00 0.00 C ATOM 539 NH1 ARG A 37 -15.200 -4.616 5.485 1.00 0.00 N ATOM 540 NH2 ARG A 37 -15.892 -6.786 5.912 1.00 0.00 N ATOM 0 H ARG A 37 -16.957 0.667 9.412 1.00 0.00 H new ATOM 0 HA ARG A 37 -15.058 -1.252 8.320 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.690 -1.438 9.111 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.878 -1.228 7.382 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.722 -3.084 7.752 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -17.004 -3.583 8.837 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -18.635 -3.495 6.914 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.318 -3.063 5.840 1.00 0.00 H new ATOM 0 HE ARG A 37 -17.870 -5.728 6.971 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.366 -3.612 5.554 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.355 -4.963 5.031 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.575 -7.436 6.301 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.050 -7.142 5.459 1.00 0.00 H new ATOM 553 N ALA A 38 -15.566 1.314 6.774 1.00 0.00 N ATOM 554 CA ALA A 38 -15.430 2.069 5.540 1.00 0.00 C ATOM 555 C ALA A 38 -13.967 2.047 5.092 1.00 0.00 C ATOM 556 O ALA A 38 -13.366 3.098 4.872 1.00 0.00 O ATOM 557 CB ALA A 38 -15.953 3.491 5.751 1.00 0.00 C ATOM 0 H ALA A 38 -15.445 1.862 7.625 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.025 1.617 4.746 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.851 4.057 4.825 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -17.003 3.453 6.039 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.378 3.977 6.539 1.00 0.00 H new