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= -0.0019 X(o=-0.0019,f=0) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N ALA A 23 -38.671 1.858 13.195 1.00 0.00 N ATOM 303 CA ALA A 23 -38.033 1.025 14.199 1.00 0.00 C ATOM 304 C ALA A 23 -36.592 0.735 13.775 1.00 0.00 C ATOM 305 O ALA A 23 -35.831 0.126 14.525 1.00 0.00 O ATOM 306 CB ALA A 23 -38.851 -0.253 14.398 1.00 0.00 C ATOM 0 HA ALA A 23 -37.996 1.541 15.158 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -38.372 -0.878 15.152 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -39.857 0.007 14.728 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -38.908 -0.799 13.456 1.00 0.00 H new ATOM 312 N GLN A 24 -36.261 1.184 12.573 1.00 0.00 N ATOM 313 CA GLN A 24 -34.925 0.981 12.040 1.00 0.00 C ATOM 314 C GLN A 24 -34.005 2.128 12.461 1.00 0.00 C ATOM 315 O GLN A 24 -32.818 2.128 12.137 1.00 0.00 O ATOM 316 CB GLN A 24 -34.959 0.835 10.518 1.00 0.00 C ATOM 317 CG GLN A 24 -34.236 -0.438 10.072 1.00 0.00 C ATOM 318 CD GLN A 24 -35.181 -1.641 10.095 1.00 0.00 C ATOM 319 OE1 GLN A 24 -35.114 -2.499 10.960 1.00 0.00 O ATOM 320 NE2 GLN A 24 -36.063 -1.656 9.100 1.00 0.00 N ATOM 0 H GLN A 24 -36.895 1.688 11.953 1.00 0.00 H new ATOM 0 HA GLN A 24 -34.527 0.054 12.452 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -35.993 0.809 10.175 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -34.491 1.704 10.055 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -33.839 -0.302 9.066 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -33.386 -0.626 10.727 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -36.065 -0.906 8.409 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -36.738 -2.418 9.028 1.00 0.00 H new ATOM 329 N ALA A 25 -34.587 3.079 13.177 1.00 0.00 N ATOM 330 CA ALA A 25 -33.834 4.230 13.645 1.00 0.00 C ATOM 331 C ALA A 25 -32.701 3.756 14.557 1.00 0.00 C ATOM 332 O ALA A 25 -31.726 4.476 14.767 1.00 0.00 O ATOM 333 CB ALA A 25 -34.779 5.206 14.349 1.00 0.00 C ATOM 0 H ALA A 25 -35.571 3.076 13.444 1.00 0.00 H new ATOM 0 HA ALA A 25 -33.383 4.760 12.806 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -34.214 6.070 14.700 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -35.548 5.535 13.651 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -35.248 4.709 15.198 1.00 0.00 H new ATOM 339 N ARG A 26 -32.866 2.548 15.074 1.00 0.00 N ATOM 340 CA ARG A 26 -31.869 1.969 15.958 1.00 0.00 C ATOM 341 C ARG A 26 -30.623 1.570 15.164 1.00 0.00 C ATOM 342 O ARG A 26 -29.511 1.608 15.688 1.00 0.00 O ATOM 343 CB ARG A 26 -32.421 0.738 16.680 1.00 0.00 C ATOM 344 CG ARG A 26 -31.994 0.726 18.149 1.00 0.00 C ATOM 345 CD ARG A 26 -30.793 -0.198 18.363 1.00 0.00 C ATOM 346 NE ARG A 26 -30.560 -0.398 19.811 1.00 0.00 N ATOM 347 CZ ARG A 26 -29.458 -0.983 20.327 1.00 0.00 C ATOM 348 NH1 ARG A 26 -28.476 -1.430 19.515 1.00 0.00 N ATOM 349 NH2 ARG A 26 -29.354 -1.110 21.636 1.00 0.00 N ATOM 0 H ARG A 26 -33.676 1.954 14.898 1.00 0.00 H new ATOM 0 HA ARG A 26 -31.606 2.723 16.700 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -33.509 0.731 16.614 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -32.066 -0.167 16.187 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -31.740 1.738 18.466 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -32.826 0.396 18.771 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -30.972 -1.158 17.879 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -29.905 0.232 17.899 1.00 0.00 H new ATOM 0 HE ARG A 26 -31.277 -0.073 20.460 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -28.564 -1.327 18.504 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -27.647 -1.871 19.913 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -30.100 -0.769 22.242 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -28.528 -1.550 22.042 1.00 0.00 H new ATOM 362 N ALA A 27 -30.852 1.197 13.914 1.00 0.00 N ATOM 363 CA ALA A 27 -29.762 0.792 13.043 1.00 0.00 C ATOM 364 C ALA A 27 -28.912 2.016 12.693 1.00 0.00 C ATOM 365 O ALA A 27 -27.706 1.899 12.482 1.00 0.00 O ATOM 366 CB ALA A 27 -30.330 0.103 11.800 1.00 0.00 C ATOM 0 H ALA A 27 -31.776 1.167 13.483 1.00 0.00 H new ATOM 0 HA ALA A 27 -29.115 0.074 13.547 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -29.512 -0.201 11.147 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -30.900 -0.776 12.100 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -30.983 0.794 11.267 1.00 0.00 H new ATOM 372 N ARG A 28 -29.576 3.162 12.642 1.00 0.00 N ATOM 373 CA ARG A 28 -28.896 4.406 12.322 1.00 0.00 C ATOM 374 C ARG A 28 -27.831 4.716 13.376 1.00 0.00 C ATOM 375 O ARG A 28 -26.809 5.327 13.069 1.00 0.00 O ATOM 376 CB ARG A 28 -29.886 5.571 12.249 1.00 0.00 C ATOM 377 CG ARG A 28 -29.442 6.603 11.210 1.00 0.00 C ATOM 378 CD ARG A 28 -29.768 8.023 11.675 1.00 0.00 C ATOM 379 NE ARG A 28 -31.174 8.352 11.350 1.00 0.00 N ATOM 380 CZ ARG A 28 -31.607 8.688 10.116 1.00 0.00 C ATOM 381 NH1 ARG A 28 -30.744 8.742 9.079 1.00 0.00 N ATOM 382 NH2 ARG A 28 -32.886 8.963 9.939 1.00 0.00 N ATOM 0 H ARG A 28 -30.577 3.255 12.817 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.422 4.284 11.348 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -30.877 5.196 11.994 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.967 6.046 13.227 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -28.370 6.511 11.035 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -29.938 6.405 10.260 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.605 8.109 12.749 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -29.098 8.735 11.193 1.00 0.00 H new ATOM 0 HE ARG A 28 -31.859 8.323 12.105 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -29.757 8.528 9.225 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -31.079 8.997 8.150 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -33.531 8.920 10.728 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -33.229 9.219 9.013 1.00 0.00 H new ATOM 395 N GLU A 29 -28.107 4.279 14.596 1.00 0.00 N ATOM 396 CA GLU A 29 -27.185 4.502 15.696 1.00 0.00 C ATOM 397 C GLU A 29 -26.061 3.464 15.666 1.00 0.00 C ATOM 398 O GLU A 29 -24.969 3.712 16.174 1.00 0.00 O ATOM 399 CB GLU A 29 -27.918 4.478 17.039 1.00 0.00 C ATOM 400 CG GLU A 29 -28.167 5.897 17.553 1.00 0.00 C ATOM 401 CD GLU A 29 -28.056 5.956 19.078 1.00 0.00 C ATOM 402 OE1 GLU A 29 -28.162 4.917 19.748 1.00 0.00 O ATOM 403 OE2 GLU A 29 -27.851 7.133 19.565 1.00 0.00 O ATOM 0 H GLU A 29 -28.956 3.772 14.847 1.00 0.00 H new ATOM 0 HA GLU A 29 -26.742 5.491 15.578 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -28.868 3.955 16.929 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -27.330 3.921 17.768 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -27.446 6.581 17.106 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -29.157 6.231 17.244 1.00 0.00 H new ATOM 411 N ARG A 30 -26.369 2.324 15.066 1.00 0.00 N ATOM 412 CA ARG A 30 -25.398 1.247 14.963 1.00 0.00 C ATOM 413 C ARG A 30 -24.587 1.385 13.673 1.00 0.00 C ATOM 414 O ARG A 30 -23.433 0.963 13.614 1.00 0.00 O ATOM 415 CB ARG A 30 -26.087 -0.119 14.980 1.00 0.00 C ATOM 416 CG ARG A 30 -26.105 -0.707 16.393 1.00 0.00 C ATOM 417 CD ARG A 30 -24.918 -1.647 16.610 1.00 0.00 C ATOM 418 NE ARG A 30 -25.359 -2.861 17.333 1.00 0.00 N ATOM 419 CZ ARG A 30 -24.521 -3.807 17.806 1.00 0.00 C ATOM 420 NH1 ARG A 30 -23.187 -3.688 17.636 1.00 0.00 N ATOM 421 NH2 ARG A 30 -25.024 -4.851 18.438 1.00 0.00 N ATOM 0 H ARG A 30 -27.276 2.122 14.646 1.00 0.00 H new ATOM 0 HA ARG A 30 -24.733 1.317 15.824 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -27.108 -0.020 14.610 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -25.568 -0.800 14.305 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -26.074 0.099 17.127 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -27.037 -1.249 16.553 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -24.482 -1.924 15.650 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -24.140 -1.138 17.178 1.00 0.00 H new ATOM 0 HE ARG A 30 -26.360 -2.991 17.483 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -22.805 -2.878 17.147 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -22.561 -4.408 17.997 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -26.033 -4.934 18.563 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -24.404 -5.575 18.801 1.00 0.00 H new ATOM 434 N GLU A 31 -25.222 1.978 12.673 1.00 0.00 N ATOM 435 CA GLU A 31 -24.574 2.176 11.388 1.00 0.00 C ATOM 436 C GLU A 31 -23.486 3.246 11.502 1.00 0.00 C ATOM 437 O GLU A 31 -22.512 3.228 10.752 1.00 0.00 O ATOM 438 CB GLU A 31 -25.595 2.546 10.310 1.00 0.00 C ATOM 439 CG GLU A 31 -25.040 2.268 8.911 1.00 0.00 C ATOM 440 CD GLU A 31 -26.158 2.279 7.866 1.00 0.00 C ATOM 441 OE1 GLU A 31 -26.767 1.232 7.600 1.00 0.00 O ATOM 442 OE2 GLU A 31 -26.386 3.427 7.324 1.00 0.00 O ATOM 0 H GLU A 31 -26.179 2.328 12.727 1.00 0.00 H new ATOM 0 HA GLU A 31 -24.105 1.238 11.091 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -26.512 1.976 10.461 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -25.857 3.600 10.398 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -24.292 3.019 8.657 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -24.537 1.301 8.901 1.00 0.00 H new ATOM 450 N ARG A 32 -23.689 4.153 12.447 1.00 0.00 N ATOM 451 CA ARG A 32 -22.738 5.228 12.669 1.00 0.00 C ATOM 452 C ARG A 32 -21.362 4.657 13.017 1.00 0.00 C ATOM 453 O ARG A 32 -20.338 5.264 12.708 1.00 0.00 O ATOM 454 CB ARG A 32 -23.201 6.148 13.801 1.00 0.00 C ATOM 455 CG ARG A 32 -22.957 7.617 13.448 1.00 0.00 C ATOM 456 CD ARG A 32 -23.890 8.534 14.242 1.00 0.00 C ATOM 457 NE ARG A 32 -23.099 9.539 14.986 1.00 0.00 N ATOM 458 CZ ARG A 32 -23.577 10.738 15.381 1.00 0.00 C ATOM 459 NH1 ARG A 32 -24.850 11.092 15.104 1.00 0.00 N ATOM 460 NH2 ARG A 32 -22.781 11.559 16.041 1.00 0.00 N ATOM 0 H ARG A 32 -24.499 4.165 13.067 1.00 0.00 H new ATOM 0 HA ARG A 32 -22.672 5.807 11.748 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -24.262 5.988 13.994 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.669 5.898 14.719 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -21.920 7.878 13.658 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -23.114 7.769 12.380 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.584 9.033 13.566 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.489 7.944 14.936 1.00 0.00 H new ATOM 0 HE ARG A 32 -22.131 9.311 15.215 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -25.458 10.452 14.593 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -25.204 12.000 15.406 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -21.820 11.284 16.245 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -23.127 12.469 16.347 1.00 0.00 H new ATOM 473 N LEU A 33 -21.383 3.495 13.654 1.00 0.00 N ATOM 474 CA LEU A 33 -20.150 2.835 14.047 1.00 0.00 C ATOM 475 C LEU A 33 -19.690 1.910 12.919 1.00 0.00 C ATOM 476 O LEU A 33 -18.551 1.445 12.917 1.00 0.00 O ATOM 477 CB LEU A 33 -20.327 2.125 15.391 1.00 0.00 C ATOM 478 CG LEU A 33 -19.309 2.480 16.476 1.00 0.00 C ATOM 479 CD1 LEU A 33 -19.972 2.532 17.854 1.00 0.00 C ATOM 480 CD2 LEU A 33 -18.120 1.518 16.449 1.00 0.00 C ATOM 0 H LEU A 33 -22.235 2.994 13.908 1.00 0.00 H new ATOM 0 HA LEU A 33 -19.358 3.568 14.202 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -21.324 2.349 15.769 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -20.285 1.049 15.219 1.00 0.00 H new ATOM 0 HG LEU A 33 -18.921 3.477 16.267 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -19.226 2.786 18.607 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -20.758 3.288 17.852 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -20.405 1.559 18.086 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -17.412 1.793 17.230 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -18.471 0.500 16.620 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -17.629 1.574 15.478 1.00 0.00 H new ATOM 492 N ALA A 34 -20.600 1.670 11.986 1.00 0.00 N ATOM 493 CA ALA A 34 -20.302 0.809 10.854 1.00 0.00 C ATOM 494 C ALA A 34 -19.556 1.614 9.788 1.00 0.00 C ATOM 495 O ALA A 34 -19.279 1.107 8.702 1.00 0.00 O ATOM 496 CB ALA A 34 -21.599 0.197 10.322 1.00 0.00 C ATOM 0 H ALA A 34 -21.544 2.057 11.991 1.00 0.00 H new ATOM 0 HA ALA A 34 -19.655 -0.014 11.158 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -21.375 -0.449 9.473 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.074 -0.389 11.109 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -22.273 0.992 10.005 1.00 0.00 H new ATOM 502 N HIS A 35 -19.253 2.856 10.135 1.00 0.00 N ATOM 503 CA HIS A 35 -18.545 3.737 9.221 1.00 0.00 C ATOM 504 C HIS A 35 -17.037 3.601 9.442 1.00 0.00 C ATOM 505 O HIS A 35 -16.242 4.080 8.636 1.00 0.00 O ATOM 506 CB HIS A 35 -19.038 5.178 9.365 1.00 0.00 C ATOM 507 CG HIS A 35 -20.100 5.567 8.364 1.00 0.00 C ATOM 508 ND1 HIS A 35 -21.424 5.763 8.715 1.00 0.00 N ATOM 509 CD2 HIS A 35 -20.019 5.793 7.022 1.00 0.00 C ATOM 510 CE1 HIS A 35 -22.101 6.092 7.625 1.00 0.00 C ATOM 511 NE2 HIS A 35 -21.229 6.110 6.576 1.00 0.00 N ATOM 0 H HIS A 35 -19.485 3.274 11.036 1.00 0.00 H new ATOM 0 HA HIS A 35 -18.754 3.444 8.192 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -19.433 5.317 10.371 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -18.189 5.854 9.260 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -19.123 5.726 6.423 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -23.158 6.308 7.575 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -21.467 6.330 5.609 1.00 0.00 H new ATOM 519 N SER A 36 -16.689 2.945 10.540 1.00 0.00 N ATOM 520 CA SER A 36 -15.291 2.739 10.877 1.00 0.00 C ATOM 521 C SER A 36 -14.791 1.431 10.262 1.00 0.00 C ATOM 522 O SER A 36 -13.587 1.235 10.104 1.00 0.00 O ATOM 523 CB SER A 36 -15.086 2.725 12.393 1.00 0.00 C ATOM 524 OG SER A 36 -14.169 3.730 12.817 1.00 0.00 O ATOM 0 H SER A 36 -17.351 2.549 11.207 1.00 0.00 H new ATOM 0 HA SER A 36 -14.715 3.569 10.467 1.00 0.00 H new ATOM 0 HB2 SER A 36 -16.044 2.876 12.890 1.00 0.00 H new ATOM 0 HB3 SER A 36 -14.718 1.746 12.700 1.00 0.00 H new ATOM 0 HG SER A 36 -14.066 3.689 13.791 1.00 0.00 H new ATOM 530 N ARG A 37 -15.741 0.568 9.932 1.00 0.00 N ATOM 531 CA ARG A 37 -15.412 -0.716 9.338 1.00 0.00 C ATOM 532 C ARG A 37 -15.368 -0.600 7.813 1.00 0.00 C ATOM 533 O ARG A 37 -15.324 -1.609 7.111 1.00 0.00 O ATOM 534 CB ARG A 37 -16.434 -1.784 9.732 1.00 0.00 C ATOM 535 CG ARG A 37 -15.743 -3.106 10.073 1.00 0.00 C ATOM 536 CD ARG A 37 -16.760 -4.243 10.185 1.00 0.00 C ATOM 537 NE ARG A 37 -16.384 -5.350 9.276 1.00 0.00 N ATOM 538 CZ ARG A 37 -16.756 -6.635 9.455 1.00 0.00 C ATOM 539 NH1 ARG A 37 -17.518 -6.987 10.512 1.00 0.00 N ATOM 540 NH2 ARG A 37 -16.363 -7.543 8.581 1.00 0.00 N ATOM 0 H ARG A 37 -16.739 0.733 10.065 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.432 -1.012 9.712 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.012 -1.440 10.590 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.138 -1.938 8.914 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -15.008 -3.345 9.304 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.200 -3.005 11.013 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -16.803 -4.604 11.213 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.756 -3.877 9.934 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.808 -5.127 8.464 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.817 -6.280 11.183 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -17.795 -7.960 10.640 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.787 -7.269 7.785 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.635 -8.519 8.702 1.00 0.00 H new ATOM 553 N ALA A 38 -15.383 0.639 7.345 1.00 0.00 N ATOM 554 CA ALA A 38 -15.346 0.900 5.916 1.00 0.00 C ATOM 555 C ALA A 38 -14.064 0.309 5.327 1.00 0.00 C ATOM 556 O ALA A 38 -14.117 -0.500 4.402 1.00 0.00 O ATOM 557 CB ALA A 38 -15.461 2.406 5.668 1.00 0.00 C ATOM 0 H ALA A 38 -15.420 1.474 7.930 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.189 0.422 5.417 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.433 2.601 4.596 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.402 2.772 6.079 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -14.630 2.919 6.152 1.00 0.00 H new