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= -0.107 K(o=-0.11,f=-2.3!) USER MOD Single : A 35 HIS : no HD1:sc= -0.0473 X(o=-0.047,f=-0.0024) USER MOD Single : A 36 SER OG : rot -31:sc= 0.00757 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.443 2.041 12.456 1.00 0.00 N ATOM 303 CA ALA A 23 -37.803 1.196 13.451 1.00 0.00 C ATOM 304 C ALA A 23 -36.335 0.991 13.071 1.00 0.00 C ATOM 305 O ALA A 23 -35.569 0.404 13.834 1.00 0.00 O ATOM 306 CB ALA A 23 -38.565 -0.125 13.566 1.00 0.00 C ATOM 0 HA ALA A 23 -37.827 1.672 14.431 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.085 -0.758 14.312 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.594 0.073 13.866 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.560 -0.633 12.602 1.00 0.00 H new ATOM 312 N GLN A 24 -35.987 1.487 11.892 1.00 0.00 N ATOM 313 CA GLN A 24 -34.624 1.365 11.402 1.00 0.00 C ATOM 314 C GLN A 24 -33.739 2.449 12.022 1.00 0.00 C ATOM 315 O GLN A 24 -32.538 2.499 11.759 1.00 0.00 O ATOM 316 CB GLN A 24 -34.584 1.431 9.874 1.00 0.00 C ATOM 317 CG GLN A 24 -34.615 0.029 9.264 1.00 0.00 C ATOM 318 CD GLN A 24 -36.052 -0.406 8.964 1.00 0.00 C ATOM 319 OE1 GLN A 24 -37.009 0.308 9.215 1.00 0.00 O ATOM 320 NE2 GLN A 24 -36.148 -1.614 8.416 1.00 0.00 N ATOM 0 H GLN A 24 -36.625 1.974 11.262 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.235 0.391 11.701 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.433 2.009 9.509 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -33.682 1.952 9.552 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -34.028 0.015 8.346 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -34.152 -0.680 9.950 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -35.306 -2.159 8.232 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -37.064 -1.995 8.179 1.00 0.00 H new ATOM 329 N ALA A 25 -34.366 3.288 12.833 1.00 0.00 N ATOM 330 CA ALA A 25 -33.650 4.367 13.492 1.00 0.00 C ATOM 331 C ALA A 25 -32.562 3.777 14.391 1.00 0.00 C ATOM 332 O ALA A 25 -31.607 4.465 14.749 1.00 0.00 O ATOM 333 CB ALA A 25 -34.640 5.237 14.269 1.00 0.00 C ATOM 0 H ALA A 25 -35.362 3.243 13.049 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.160 5.007 12.758 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.103 6.046 14.763 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.374 5.656 13.581 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.149 4.629 15.017 1.00 0.00 H new ATOM 339 N ARG A 26 -32.742 2.509 14.730 1.00 0.00 N ATOM 340 CA ARG A 26 -31.788 1.818 15.580 1.00 0.00 C ATOM 341 C ARG A 26 -30.498 1.534 14.808 1.00 0.00 C ATOM 342 O ARG A 26 -29.415 1.502 15.391 1.00 0.00 O ATOM 343 CB ARG A 26 -32.365 0.500 16.099 1.00 0.00 C ATOM 344 CG ARG A 26 -31.963 0.260 17.555 1.00 0.00 C ATOM 345 CD ARG A 26 -32.514 -1.073 18.064 1.00 0.00 C ATOM 346 NE ARG A 26 -32.309 -1.181 19.526 1.00 0.00 N ATOM 347 CZ ARG A 26 -33.003 -2.017 20.328 1.00 0.00 C ATOM 348 NH1 ARG A 26 -33.953 -2.827 19.815 1.00 0.00 N ATOM 349 NH2 ARG A 26 -32.737 -2.031 21.621 1.00 0.00 N ATOM 0 H ARG A 26 -33.535 1.942 14.431 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.572 2.465 16.430 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.452 0.517 16.016 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.011 -0.325 15.480 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -30.876 0.265 17.641 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -32.336 1.073 18.178 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -33.576 -1.150 17.831 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -32.016 -1.899 17.557 1.00 0.00 H new ATOM 0 HE ARG A 26 -31.599 -0.587 19.954 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -34.151 -2.811 18.815 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -34.473 -3.455 20.428 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -32.017 -1.416 22.000 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -33.252 -2.656 22.241 1.00 0.00 H new ATOM 362 N ALA A 27 -30.656 1.333 13.508 1.00 0.00 N ATOM 363 CA ALA A 27 -29.518 1.052 12.650 1.00 0.00 C ATOM 364 C ALA A 27 -28.663 2.314 12.514 1.00 0.00 C ATOM 365 O ALA A 27 -27.447 2.229 12.354 1.00 0.00 O ATOM 366 CB ALA A 27 -30.013 0.535 11.298 1.00 0.00 C ATOM 0 H ALA A 27 -31.556 1.359 13.028 1.00 0.00 H new ATOM 0 HA ALA A 27 -28.891 0.275 13.087 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.159 0.324 10.654 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.590 -0.378 11.447 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.644 1.290 10.829 1.00 0.00 H new ATOM 372 N ARG A 28 -29.334 3.454 12.584 1.00 0.00 N ATOM 373 CA ARG A 28 -28.651 4.732 12.470 1.00 0.00 C ATOM 374 C ARG A 28 -27.646 4.899 13.612 1.00 0.00 C ATOM 375 O ARG A 28 -26.615 5.550 13.445 1.00 0.00 O ATOM 376 CB ARG A 28 -29.647 5.893 12.502 1.00 0.00 C ATOM 377 CG ARG A 28 -29.346 6.904 11.394 1.00 0.00 C ATOM 378 CD ARG A 28 -30.530 7.035 10.435 1.00 0.00 C ATOM 379 NE ARG A 28 -30.085 7.642 9.161 1.00 0.00 N ATOM 380 CZ ARG A 28 -29.540 6.946 8.140 1.00 0.00 C ATOM 381 NH1 ARG A 28 -29.367 5.611 8.237 1.00 0.00 N ATOM 382 NH2 ARG A 28 -29.177 7.591 7.047 1.00 0.00 N ATOM 0 H ARG A 28 -30.343 3.520 12.718 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.127 4.745 11.515 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.661 5.510 12.385 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.603 6.388 13.472 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -29.121 7.875 11.834 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -28.460 6.591 10.842 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -30.966 6.054 10.247 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -31.309 7.649 10.887 1.00 0.00 H new ATOM 0 HE ARG A 28 -30.197 8.649 9.047 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -29.649 5.121 9.086 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -28.955 5.092 7.461 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -29.310 8.600 6.983 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -28.764 7.080 6.267 1.00 0.00 H new ATOM 395 N GLU A 29 -27.981 4.301 14.745 1.00 0.00 N ATOM 396 CA GLU A 29 -27.121 4.376 15.914 1.00 0.00 C ATOM 397 C GLU A 29 -25.987 3.354 15.805 1.00 0.00 C ATOM 398 O GLU A 29 -24.925 3.534 16.399 1.00 0.00 O ATOM 399 CB GLU A 29 -27.924 4.169 17.200 1.00 0.00 C ATOM 400 CG GLU A 29 -27.508 5.176 18.274 1.00 0.00 C ATOM 401 CD GLU A 29 -28.724 5.677 19.056 1.00 0.00 C ATOM 402 OE1 GLU A 29 -29.771 5.963 18.456 1.00 0.00 O ATOM 403 OE2 GLU A 29 -28.554 5.765 20.331 1.00 0.00 O ATOM 0 H GLU A 29 -28.837 3.762 14.879 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.683 5.373 15.955 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.988 4.275 16.990 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.772 3.155 17.569 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -26.798 4.711 18.958 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -26.998 6.019 17.809 1.00 0.00 H new ATOM 411 N ARG A 30 -26.251 2.305 15.041 1.00 0.00 N ATOM 412 CA ARG A 30 -25.266 1.254 14.846 1.00 0.00 C ATOM 413 C ARG A 30 -24.389 1.568 13.632 1.00 0.00 C ATOM 414 O ARG A 30 -23.230 1.161 13.577 1.00 0.00 O ATOM 415 CB ARG A 30 -25.942 -0.103 14.642 1.00 0.00 C ATOM 416 CG ARG A 30 -26.027 -0.876 15.959 1.00 0.00 C ATOM 417 CD ARG A 30 -27.377 -0.648 16.642 1.00 0.00 C ATOM 418 NE ARG A 30 -27.209 0.245 17.810 1.00 0.00 N ATOM 419 CZ ARG A 30 -26.887 -0.182 19.050 1.00 0.00 C ATOM 420 NH1 ARG A 30 -26.696 -1.496 19.293 1.00 0.00 N ATOM 421 NH2 ARG A 30 -26.763 0.704 20.020 1.00 0.00 N ATOM 0 H ARG A 30 -27.133 2.160 14.549 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.648 1.207 15.743 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -26.943 0.043 14.236 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.383 -0.685 13.910 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -25.886 -1.940 15.770 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -25.222 -0.561 16.623 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -28.081 -0.208 15.936 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -27.798 -1.601 16.960 1.00 0.00 H new ATOM 0 HE ARG A 30 -27.345 1.246 17.670 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -26.795 -2.174 18.537 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -26.453 -1.811 20.232 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -26.910 1.695 19.828 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -26.520 0.398 20.962 1.00 0.00 H new ATOM 434 N GLU A 31 -24.977 2.288 12.687 1.00 0.00 N ATOM 435 CA GLU A 31 -24.264 2.660 11.477 1.00 0.00 C ATOM 436 C GLU A 31 -23.075 3.561 11.818 1.00 0.00 C ATOM 437 O GLU A 31 -22.089 3.598 11.084 1.00 0.00 O ATOM 438 CB GLU A 31 -25.200 3.342 10.477 1.00 0.00 C ATOM 439 CG GLU A 31 -25.261 2.560 9.163 1.00 0.00 C ATOM 440 CD GLU A 31 -26.590 2.800 8.444 1.00 0.00 C ATOM 441 OE1 GLU A 31 -26.963 3.958 8.202 1.00 0.00 O ATOM 442 OE2 GLU A 31 -27.243 1.732 8.134 1.00 0.00 O ATOM 0 H GLU A 31 -25.939 2.623 12.735 1.00 0.00 H new ATOM 0 HA GLU A 31 -23.884 1.752 11.008 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.200 3.421 10.904 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -24.855 4.358 10.284 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -24.435 2.860 8.518 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -25.139 1.496 9.363 1.00 0.00 H new ATOM 450 N ARG A 32 -23.208 4.266 12.932 1.00 0.00 N ATOM 451 CA ARG A 32 -22.157 5.165 13.379 1.00 0.00 C ATOM 452 C ARG A 32 -20.857 4.390 13.605 1.00 0.00 C ATOM 453 O ARG A 32 -19.768 4.938 13.442 1.00 0.00 O ATOM 454 CB ARG A 32 -22.553 5.873 14.676 1.00 0.00 C ATOM 455 CG ARG A 32 -22.046 7.317 14.689 1.00 0.00 C ATOM 456 CD ARG A 32 -23.212 8.307 14.713 1.00 0.00 C ATOM 457 NE ARG A 32 -23.633 8.560 16.109 1.00 0.00 N ATOM 458 CZ ARG A 32 -22.959 9.351 16.971 1.00 0.00 C ATOM 459 NH1 ARG A 32 -21.825 9.974 16.586 1.00 0.00 N ATOM 460 NH2 ARG A 32 -23.426 9.506 18.196 1.00 0.00 N ATOM 0 H ARG A 32 -24.027 4.233 13.538 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.007 5.914 12.601 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -23.638 5.864 14.783 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.144 5.332 15.529 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.412 7.476 15.561 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -21.429 7.498 13.809 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -22.915 9.243 14.239 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.049 7.910 14.138 1.00 0.00 H new ATOM 0 HE ARG A 32 -24.485 8.109 16.441 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -21.471 9.849 15.638 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -21.322 10.570 17.244 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -24.284 9.032 18.479 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -22.929 10.100 18.860 1.00 0.00 H new ATOM 473 N LEU A 33 -21.015 3.128 13.977 1.00 0.00 N ATOM 474 CA LEU A 33 -19.867 2.273 14.227 1.00 0.00 C ATOM 475 C LEU A 33 -19.470 1.567 12.929 1.00 0.00 C ATOM 476 O LEU A 33 -18.385 0.995 12.836 1.00 0.00 O ATOM 477 CB LEU A 33 -20.154 1.315 15.385 1.00 0.00 C ATOM 478 CG LEU A 33 -19.139 1.322 16.529 1.00 0.00 C ATOM 479 CD1 LEU A 33 -17.753 0.900 16.034 1.00 0.00 C ATOM 480 CD2 LEU A 33 -19.108 2.682 17.227 1.00 0.00 C ATOM 0 H LEU A 33 -21.920 2.677 14.111 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.010 2.869 14.542 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.135 1.556 15.795 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.215 0.302 14.986 1.00 0.00 H new ATOM 0 HG LEU A 33 -19.455 0.588 17.270 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -17.050 0.913 16.867 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -17.806 -0.107 15.619 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -17.416 1.593 15.263 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -18.378 2.659 18.036 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -18.830 3.453 16.509 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -20.094 2.904 17.634 1.00 0.00 H new ATOM 492 N ALA A 34 -20.370 1.631 11.959 1.00 0.00 N ATOM 493 CA ALA A 34 -20.128 1.004 10.670 1.00 0.00 C ATOM 494 C ALA A 34 -19.272 1.935 9.809 1.00 0.00 C ATOM 495 O ALA A 34 -19.016 1.646 8.641 1.00 0.00 O ATOM 496 CB ALA A 34 -21.464 0.663 10.009 1.00 0.00 C ATOM 0 H ALA A 34 -21.268 2.107 12.039 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.579 0.071 10.794 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.282 0.193 9.043 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.021 -0.023 10.647 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.042 1.576 9.865 1.00 0.00 H new ATOM 502 N HIS A 35 -18.854 3.035 10.418 1.00 0.00 N ATOM 503 CA HIS A 35 -18.033 4.011 9.722 1.00 0.00 C ATOM 504 C HIS A 35 -16.554 3.671 9.919 1.00 0.00 C ATOM 505 O HIS A 35 -15.690 4.225 9.241 1.00 0.00 O ATOM 506 CB HIS A 35 -18.380 5.432 10.169 1.00 0.00 C ATOM 507 CG HIS A 35 -19.333 6.151 9.245 1.00 0.00 C ATOM 508 ND1 HIS A 35 -20.548 6.660 9.670 1.00 0.00 N ATOM 509 CD2 HIS A 35 -19.237 6.442 7.916 1.00 0.00 C ATOM 510 CE1 HIS A 35 -21.148 7.228 8.634 1.00 0.00 C ATOM 511 NE2 HIS A 35 -20.334 7.092 7.548 1.00 0.00 N ATOM 0 H HIS A 35 -19.069 3.272 11.387 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.240 3.969 8.653 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -18.818 5.391 11.166 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -17.460 6.012 10.248 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -18.408 6.187 7.272 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -22.113 7.714 8.647 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -20.535 7.434 6.608 1.00 0.00 H new ATOM 519 N SER A 36 -16.308 2.762 10.852 1.00 0.00 N ATOM 520 CA SER A 36 -14.949 2.342 11.147 1.00 0.00 C ATOM 521 C SER A 36 -14.567 1.150 10.268 1.00 0.00 C ATOM 522 O SER A 36 -13.384 0.866 10.081 1.00 0.00 O ATOM 523 CB SER A 36 -14.793 1.983 12.626 1.00 0.00 C ATOM 524 OG SER A 36 -13.428 1.788 12.987 1.00 0.00 O ATOM 0 H SER A 36 -17.027 2.305 11.413 1.00 0.00 H new ATOM 0 HA SER A 36 -14.279 3.174 10.930 1.00 0.00 H new ATOM 0 HB2 SER A 36 -15.220 2.777 13.239 1.00 0.00 H new ATOM 0 HB3 SER A 36 -15.358 1.076 12.840 1.00 0.00 H new ATOM 0 HG SER A 36 -12.934 1.434 12.219 1.00 0.00 H new ATOM 530 N ARG A 37 -15.589 0.484 9.752 1.00 0.00 N ATOM 531 CA ARG A 37 -15.375 -0.671 8.897 1.00 0.00 C ATOM 532 C ARG A 37 -15.273 -0.236 7.433 1.00 0.00 C ATOM 533 O ARG A 37 -15.311 -1.071 6.530 1.00 0.00 O ATOM 534 CB ARG A 37 -16.513 -1.683 9.043 1.00 0.00 C ATOM 535 CG ARG A 37 -15.972 -3.113 9.095 1.00 0.00 C ATOM 536 CD ARG A 37 -16.222 -3.744 10.466 1.00 0.00 C ATOM 537 NE ARG A 37 -17.199 -4.849 10.344 1.00 0.00 N ATOM 538 CZ ARG A 37 -18.538 -4.684 10.386 1.00 0.00 C ATOM 539 NH1 ARG A 37 -19.072 -3.454 10.548 1.00 0.00 N ATOM 540 NH2 ARG A 37 -19.318 -5.742 10.267 1.00 0.00 N ATOM 0 H ARG A 37 -16.568 0.722 9.910 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.442 -1.143 9.205 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.079 -1.471 9.950 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.204 -1.582 8.206 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -16.449 -3.715 8.321 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.903 -3.109 8.882 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -15.286 -4.119 10.879 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.597 -2.991 11.159 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.838 -5.795 10.220 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -18.462 -2.641 10.640 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -20.085 -3.338 10.579 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -18.907 -6.668 10.145 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -20.332 -5.634 10.297 1.00 0.00 H new ATOM 553 N ALA A 38 -15.145 1.069 7.245 1.00 0.00 N ATOM 554 CA ALA A 38 -15.037 1.624 5.906 1.00 0.00 C ATOM 555 C ALA A 38 -13.904 0.920 5.157 1.00 0.00 C ATOM 556 O ALA A 38 -14.039 0.604 3.975 1.00 0.00 O ATOM 557 CB ALA A 38 -14.825 3.137 5.997 1.00 0.00 C ATOM 0 H ALA A 38 -15.114 1.758 7.997 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.956 1.457 5.345 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -14.744 3.554 4.993 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -15.671 3.593 6.512 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -13.909 3.343 6.551 1.00 0.00 H new