USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 136 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 Set 1.1: A 26 CYS SG : rot 157:sc= -2.48 USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -2.41! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -12.6! C(o=-18!,f=-17!) USER MOD Set 1.4: A 39 CYS SG : rot 76:sc= -0.515 USER MOD Single : A 25 GLN : amide:sc= -1.64! K(o=-1.6!,f=-0.8) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 33.766 -27.628 -19.454 1.00 0.00 N ATOM 333 CA ASP A 22 34.938 -28.127 -20.152 1.00 0.00 C ATOM 334 C ASP A 22 35.020 -29.646 -19.980 1.00 0.00 C ATOM 335 O ASP A 22 34.686 -30.172 -18.920 1.00 0.00 O ATOM 336 CB ASP A 22 36.220 -27.517 -19.584 1.00 0.00 C ATOM 337 CG ASP A 22 37.145 -26.874 -20.620 1.00 0.00 C ATOM 338 OD1 ASP A 22 37.167 -27.390 -21.759 1.00 0.00 O ATOM 339 OD2 ASP A 22 37.808 -25.882 -20.250 1.00 0.00 O ATOM 0 HA ASP A 22 34.845 -27.855 -21.203 1.00 0.00 H new ATOM 0 HB2 ASP A 22 35.949 -26.764 -18.844 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.773 -28.296 -19.059 1.00 0.00 H new ATOM 344 N ARG A 23 35.468 -30.306 -21.038 1.00 0.00 N ATOM 345 CA ARG A 23 35.598 -31.753 -21.016 1.00 0.00 C ATOM 346 C ARG A 23 36.622 -32.178 -19.961 1.00 0.00 C ATOM 347 O ARG A 23 36.731 -33.360 -19.636 1.00 0.00 O ATOM 348 CB ARG A 23 36.033 -32.287 -22.383 1.00 0.00 C ATOM 349 CG ARG A 23 34.820 -32.673 -23.231 1.00 0.00 C ATOM 350 CD ARG A 23 34.073 -33.857 -22.614 1.00 0.00 C ATOM 351 NE ARG A 23 34.451 -35.110 -23.305 1.00 0.00 N ATOM 352 CZ ARG A 23 33.961 -36.317 -22.993 1.00 0.00 C ATOM 353 NH1 ARG A 23 33.073 -36.443 -21.998 1.00 0.00 N ATOM 354 NH2 ARG A 23 34.361 -37.400 -23.674 1.00 0.00 N ATOM 0 H ARG A 23 35.745 -29.866 -21.915 1.00 0.00 H new ATOM 0 HA ARG A 23 34.622 -32.170 -20.769 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.619 -31.530 -22.904 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.679 -33.155 -22.250 1.00 0.00 H new ATOM 0 HG2 ARG A 23 34.147 -31.820 -23.319 1.00 0.00 H new ATOM 0 HG3 ARG A 23 35.144 -32.929 -24.240 1.00 0.00 H new ATOM 0 HD2 ARG A 23 34.308 -33.932 -21.552 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.997 -33.699 -22.692 1.00 0.00 H new ATOM 0 HE ARG A 23 35.127 -35.051 -24.067 1.00 0.00 H new ATOM 0 HH11 ARG A 23 32.770 -35.620 -21.478 1.00 0.00 H new ATOM 0 HH12 ARG A 23 32.700 -37.362 -21.761 1.00 0.00 H new ATOM 0 HH21 ARG A 23 35.039 -37.305 -24.430 1.00 0.00 H new ATOM 0 HH22 ARG A 23 33.988 -38.319 -23.436 1.00 0.00 H new ATOM 368 N ASP A 24 37.348 -31.191 -19.456 1.00 0.00 N ATOM 369 CA ASP A 24 38.358 -31.448 -18.443 1.00 0.00 C ATOM 370 C ASP A 24 38.082 -30.574 -17.219 1.00 0.00 C ATOM 371 O ASP A 24 39.010 -30.150 -16.532 1.00 0.00 O ATOM 372 CB ASP A 24 39.756 -31.106 -18.963 1.00 0.00 C ATOM 373 CG ASP A 24 39.874 -29.747 -19.655 1.00 0.00 C ATOM 374 OD1 ASP A 24 39.649 -28.733 -18.958 1.00 0.00 O ATOM 375 OD2 ASP A 24 40.186 -29.751 -20.865 1.00 0.00 O ATOM 0 H ASP A 24 37.257 -30.213 -19.729 1.00 0.00 H new ATOM 0 HA ASP A 24 38.316 -32.506 -18.186 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.455 -31.133 -18.127 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.067 -31.882 -19.663 1.00 0.00 H new ATOM 380 N GLN A 25 36.801 -30.331 -16.982 1.00 0.00 N ATOM 381 CA GLN A 25 36.391 -29.515 -15.852 1.00 0.00 C ATOM 382 C GLN A 25 35.470 -30.314 -14.927 1.00 0.00 C ATOM 383 O GLN A 25 34.350 -30.653 -15.303 1.00 0.00 O ATOM 384 CB GLN A 25 35.710 -28.228 -16.324 1.00 0.00 C ATOM 385 CG GLN A 25 36.535 -26.998 -15.938 1.00 0.00 C ATOM 386 CD GLN A 25 35.820 -25.708 -16.345 1.00 0.00 C ATOM 387 OE1 GLN A 25 34.814 -25.320 -15.775 1.00 0.00 O ATOM 388 NE2 GLN A 25 36.394 -25.068 -17.360 1.00 0.00 N ATOM 0 H GLN A 25 36.034 -30.685 -17.553 1.00 0.00 H new ATOM 0 HA GLN A 25 37.282 -29.232 -15.291 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.579 -28.257 -17.406 1.00 0.00 H new ATOM 0 HB3 GLN A 25 34.715 -28.156 -15.884 1.00 0.00 H new ATOM 0 HG2 GLN A 25 36.711 -26.997 -14.862 1.00 0.00 H new ATOM 0 HG3 GLN A 25 37.511 -27.045 -16.420 1.00 0.00 H new ATOM 0 HE21 GLN A 25 37.236 -25.449 -17.792 1.00 0.00 H new ATOM 0 HE22 GLN A 25 35.992 -24.197 -17.706 1.00 0.00 H new ATOM 397 N CYS A 26 35.979 -30.591 -13.736 1.00 0.00 N ATOM 398 CA CYS A 26 35.218 -31.345 -12.754 1.00 0.00 C ATOM 399 C CYS A 26 33.838 -30.699 -12.619 1.00 0.00 C ATOM 400 O CYS A 26 33.731 -29.489 -12.427 1.00 0.00 O ATOM 401 CB CYS A 26 35.945 -31.422 -11.411 1.00 0.00 C ATOM 402 SG CYS A 26 34.910 -32.304 -10.187 1.00 0.00 S ATOM 0 H CYS A 26 36.909 -30.307 -13.428 1.00 0.00 H new ATOM 0 HA CYS A 26 35.106 -32.376 -13.091 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.897 -31.938 -11.533 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.170 -30.418 -11.052 1.00 0.00 H new ATOM 0 HG CYS A 26 35.668 -32.801 -9.255 1.00 0.00 H new ATOM 407 N ALA A 27 32.815 -31.534 -12.723 1.00 0.00 N ATOM 408 CA ALA A 27 31.446 -31.061 -12.615 1.00 0.00 C ATOM 409 C ALA A 27 30.944 -31.285 -11.187 1.00 0.00 C ATOM 410 O ALA A 27 29.767 -31.575 -10.977 1.00 0.00 O ATOM 411 CB ALA A 27 30.576 -31.767 -13.657 1.00 0.00 C ATOM 0 H ALA A 27 32.907 -32.537 -12.881 1.00 0.00 H new ATOM 0 HA ALA A 27 31.393 -29.992 -12.819 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.549 -31.411 -13.575 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.956 -31.551 -14.655 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.602 -32.843 -13.484 1.00 0.00 H new ATOM 417 N TYR A 28 31.862 -31.144 -10.243 1.00 0.00 N ATOM 418 CA TYR A 28 31.528 -31.328 -8.840 1.00 0.00 C ATOM 419 C TYR A 28 32.031 -30.154 -7.998 1.00 0.00 C ATOM 420 O TYR A 28 31.241 -29.462 -7.358 1.00 0.00 O ATOM 421 CB TYR A 28 32.249 -32.603 -8.398 1.00 0.00 C ATOM 422 CG TYR A 28 31.624 -33.280 -7.177 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.419 -33.940 -7.295 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.267 -33.230 -5.957 1.00 0.00 C ATOM 425 CE1 TYR A 28 29.830 -34.578 -6.145 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.679 -33.867 -4.807 1.00 0.00 C ATOM 427 CZ TYR A 28 30.490 -34.509 -4.958 1.00 0.00 C ATOM 428 OH TYR A 28 29.935 -35.112 -3.872 1.00 0.00 O ATOM 0 H TYR A 28 32.837 -30.904 -10.421 1.00 0.00 H new ATOM 0 HA TYR A 28 30.448 -31.392 -8.708 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.257 -33.310 -9.228 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.288 -32.362 -8.175 1.00 0.00 H new ATOM 0 HD1 TYR A 28 29.916 -33.979 -8.250 1.00 0.00 H new ATOM 0 HD2 TYR A 28 33.211 -32.713 -5.865 1.00 0.00 H new ATOM 0 HE1 TYR A 28 28.887 -35.098 -6.224 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.171 -33.835 -3.846 1.00 0.00 H new ATOM 0 HH TYR A 28 30.516 -34.983 -3.094 1.00 0.00 H new ATOM 438 N CYS A 29 33.342 -29.966 -8.026 1.00 0.00 N ATOM 439 CA CYS A 29 33.959 -28.888 -7.272 1.00 0.00 C ATOM 440 C CYS A 29 34.242 -27.731 -8.233 1.00 0.00 C ATOM 441 O CYS A 29 34.408 -26.590 -7.806 1.00 0.00 O ATOM 442 CB CYS A 29 35.226 -29.355 -6.553 1.00 0.00 C ATOM 443 SG CYS A 29 36.481 -29.883 -7.775 1.00 0.00 S ATOM 0 H CYS A 29 33.994 -30.542 -8.559 1.00 0.00 H new ATOM 0 HA CYS A 29 33.279 -28.551 -6.490 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.623 -28.548 -5.937 1.00 0.00 H new ATOM 0 HB3 CYS A 29 34.990 -30.181 -5.882 1.00 0.00 H new ATOM 0 HG CYS A 29 35.952 -30.738 -8.599 1.00 0.00 H new ATOM 448 N LYS A 30 34.287 -28.066 -9.514 1.00 0.00 N ATOM 449 CA LYS A 30 34.547 -27.069 -10.539 1.00 0.00 C ATOM 450 C LYS A 30 36.056 -26.958 -10.767 1.00 0.00 C ATOM 451 O LYS A 30 36.541 -25.933 -11.243 1.00 0.00 O ATOM 452 CB LYS A 30 33.880 -25.741 -10.176 1.00 0.00 C ATOM 453 CG LYS A 30 32.505 -25.972 -9.546 1.00 0.00 C ATOM 454 CD LYS A 30 31.425 -25.171 -10.276 1.00 0.00 C ATOM 455 CE LYS A 30 30.458 -26.101 -11.013 1.00 0.00 C ATOM 456 NZ LYS A 30 29.242 -25.362 -11.424 1.00 0.00 N ATOM 0 H LYS A 30 34.148 -29.013 -9.866 1.00 0.00 H new ATOM 0 HA LYS A 30 34.103 -27.373 -11.487 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.514 -25.189 -9.482 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.776 -25.126 -11.070 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.260 -27.034 -9.579 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.529 -25.683 -8.495 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.874 -24.560 -9.561 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.891 -24.488 -10.986 1.00 0.00 H new ATOM 0 HE2 LYS A 30 30.948 -26.524 -11.890 1.00 0.00 H new ATOM 0 HE3 LYS A 30 30.183 -26.935 -10.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 28.596 -26.007 -11.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 28.767 -24.979 -10.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 29.508 -24.581 -12.057 1.00 0.00 H new ATOM 470 N GLU A 31 36.755 -28.026 -10.413 1.00 0.00 N ATOM 471 CA GLU A 31 38.199 -28.061 -10.572 1.00 0.00 C ATOM 472 C GLU A 31 38.569 -28.648 -11.936 1.00 0.00 C ATOM 473 O GLU A 31 38.118 -29.736 -12.290 1.00 0.00 O ATOM 474 CB GLU A 31 38.857 -28.851 -9.439 1.00 0.00 C ATOM 475 CG GLU A 31 40.382 -28.758 -9.518 1.00 0.00 C ATOM 476 CD GLU A 31 40.930 -27.818 -8.443 1.00 0.00 C ATOM 477 OE1 GLU A 31 40.970 -26.600 -8.721 1.00 0.00 O ATOM 478 OE2 GLU A 31 41.298 -28.338 -7.368 1.00 0.00 O ATOM 0 H GLU A 31 36.349 -28.873 -10.017 1.00 0.00 H new ATOM 0 HA GLU A 31 38.575 -27.039 -10.524 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.515 -28.468 -8.478 1.00 0.00 H new ATOM 0 HB3 GLU A 31 38.550 -29.895 -9.493 1.00 0.00 H new ATOM 0 HG2 GLU A 31 40.817 -29.750 -9.395 1.00 0.00 H new ATOM 0 HG3 GLU A 31 40.678 -28.400 -10.504 1.00 0.00 H new ATOM 485 N LYS A 32 39.386 -27.900 -12.664 1.00 0.00 N ATOM 486 CA LYS A 32 39.821 -28.333 -13.981 1.00 0.00 C ATOM 487 C LYS A 32 41.094 -29.171 -13.843 1.00 0.00 C ATOM 488 O LYS A 32 42.069 -28.730 -13.234 1.00 0.00 O ATOM 489 CB LYS A 32 39.974 -27.132 -14.916 1.00 0.00 C ATOM 490 CG LYS A 32 41.123 -26.228 -14.465 1.00 0.00 C ATOM 491 CD LYS A 32 40.639 -24.793 -14.247 1.00 0.00 C ATOM 492 CE LYS A 32 40.921 -23.927 -15.476 1.00 0.00 C ATOM 493 NZ LYS A 32 40.977 -22.496 -15.101 1.00 0.00 N ATOM 0 H LYS A 32 39.758 -26.998 -12.367 1.00 0.00 H new ATOM 0 HA LYS A 32 39.067 -28.972 -14.441 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.158 -27.479 -15.933 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.045 -26.562 -14.937 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.553 -26.615 -13.541 1.00 0.00 H new ATOM 0 HG3 LYS A 32 41.914 -26.239 -15.214 1.00 0.00 H new ATOM 0 HD2 LYS A 32 39.570 -24.794 -14.036 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.135 -24.366 -13.375 1.00 0.00 H new ATOM 0 HE2 LYS A 32 41.865 -24.227 -15.930 1.00 0.00 H new ATOM 0 HE3 LYS A 32 40.144 -24.083 -16.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 41.169 -21.923 -15.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.067 -22.209 -14.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.735 -22.349 -14.404 1.00 0.00 H new ATOM 507 N GLY A 33 41.045 -30.364 -14.418 1.00 0.00 N ATOM 508 CA GLY A 33 42.182 -31.267 -14.366 1.00 0.00 C ATOM 509 C GLY A 33 41.735 -32.693 -14.043 1.00 0.00 C ATOM 510 O GLY A 33 42.228 -33.652 -14.637 1.00 0.00 O ATOM 0 H GLY A 33 40.236 -30.726 -14.922 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.705 -31.254 -15.322 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.889 -30.924 -13.611 1.00 0.00 H new ATOM 514 N HIS A 34 40.806 -32.790 -13.105 1.00 0.00 N ATOM 515 CA HIS A 34 40.286 -34.084 -12.696 1.00 0.00 C ATOM 516 C HIS A 34 38.792 -34.162 -13.018 1.00 0.00 C ATOM 517 O HIS A 34 38.121 -33.136 -13.120 1.00 0.00 O ATOM 518 CB HIS A 34 40.590 -34.350 -11.220 1.00 0.00 C ATOM 519 CG HIS A 34 39.768 -33.520 -10.265 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.291 -32.449 -9.561 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.456 -33.613 -9.905 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.328 -31.929 -8.813 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.191 -32.652 -9.027 1.00 0.00 N ATOM 0 H HIS A 34 40.399 -31.993 -12.615 1.00 0.00 H new ATOM 0 HA HIS A 34 40.784 -34.874 -13.257 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.418 -35.405 -11.009 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.647 -34.156 -11.037 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.254 -32.116 -9.610 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.751 -34.345 -10.272 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.426 -31.082 -8.150 1.00 0.00 H new ATOM 531 N TRP A 35 38.315 -35.389 -13.167 1.00 0.00 N ATOM 532 CA TRP A 35 36.912 -35.615 -13.475 1.00 0.00 C ATOM 533 C TRP A 35 36.153 -35.734 -12.152 1.00 0.00 C ATOM 534 O TRP A 35 36.736 -36.077 -11.126 1.00 0.00 O ATOM 535 CB TRP A 35 36.739 -36.837 -14.377 1.00 0.00 C ATOM 536 CG TRP A 35 36.728 -36.511 -15.872 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.420 -35.561 -16.514 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.955 -37.180 -16.892 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.151 -35.566 -17.868 1.00 0.00 N ATOM 540 CE2 TRP A 35 36.231 -36.582 -18.105 1.00 0.00 C ATOM 541 CE3 TRP A 35 35.052 -38.252 -16.793 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.647 -36.988 -19.311 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.477 -38.647 -18.006 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.745 -38.055 -19.236 1.00 0.00 C ATOM 0 H TRP A 35 38.875 -36.237 -13.080 1.00 0.00 H new ATOM 0 HA TRP A 35 36.500 -34.778 -14.039 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.546 -37.542 -14.175 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.806 -37.338 -14.118 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.103 -34.877 -16.033 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.553 -34.940 -18.566 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.820 -38.733 -15.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.880 -36.504 -20.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.776 -39.469 -17.986 1.00 0.00 H new ATOM 0 HH2 TRP A 35 34.259 -38.418 -20.130 1.00 0.00 H new ATOM 555 N ALA A 36 34.861 -35.445 -12.221 1.00 0.00 N ATOM 556 CA ALA A 36 34.014 -35.516 -11.042 1.00 0.00 C ATOM 557 C ALA A 36 34.062 -36.934 -10.471 1.00 0.00 C ATOM 558 O ALA A 36 34.019 -37.120 -9.256 1.00 0.00 O ATOM 559 CB ALA A 36 32.593 -35.081 -11.406 1.00 0.00 C ATOM 0 H ALA A 36 34.381 -35.161 -13.075 1.00 0.00 H new ATOM 0 HA ALA A 36 34.374 -34.837 -10.269 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.958 -35.134 -10.521 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.610 -34.057 -11.779 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.197 -35.741 -12.177 1.00 0.00 H new ATOM 565 N LYS A 37 34.149 -37.900 -11.374 1.00 0.00 N ATOM 566 CA LYS A 37 34.202 -39.296 -10.975 1.00 0.00 C ATOM 567 C LYS A 37 35.465 -39.537 -10.147 1.00 0.00 C ATOM 568 O LYS A 37 35.567 -40.539 -9.442 1.00 0.00 O ATOM 569 CB LYS A 37 34.084 -40.207 -12.199 1.00 0.00 C ATOM 570 CG LYS A 37 32.650 -40.231 -12.729 1.00 0.00 C ATOM 571 CD LYS A 37 32.200 -41.662 -13.030 1.00 0.00 C ATOM 572 CE LYS A 37 32.128 -41.907 -14.539 1.00 0.00 C ATOM 573 NZ LYS A 37 33.449 -42.324 -15.060 1.00 0.00 N ATOM 0 H LYS A 37 34.184 -37.743 -12.381 1.00 0.00 H new ATOM 0 HA LYS A 37 33.352 -39.544 -10.339 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.759 -39.860 -12.981 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.395 -41.218 -11.936 1.00 0.00 H new ATOM 0 HG2 LYS A 37 31.980 -39.782 -11.996 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.583 -39.627 -13.634 1.00 0.00 H new ATOM 0 HD2 LYS A 37 32.894 -42.369 -12.576 1.00 0.00 H new ATOM 0 HD3 LYS A 37 31.223 -41.842 -12.581 1.00 0.00 H new ATOM 0 HE2 LYS A 37 31.386 -42.677 -14.753 1.00 0.00 H new ATOM 0 HE3 LYS A 37 31.801 -40.999 -15.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 33.382 -42.486 -16.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 34.148 -41.577 -14.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 33.746 -43.202 -14.589 1.00 0.00 H new ATOM 587 N ASP A 38 36.396 -38.602 -10.260 1.00 0.00 N ATOM 588 CA ASP A 38 37.649 -38.701 -9.531 1.00 0.00 C ATOM 589 C ASP A 38 37.888 -37.401 -8.759 1.00 0.00 C ATOM 590 O ASP A 38 39.032 -36.984 -8.579 1.00 0.00 O ATOM 591 CB ASP A 38 38.827 -38.908 -10.485 1.00 0.00 C ATOM 592 CG ASP A 38 39.939 -39.813 -9.953 1.00 0.00 C ATOM 593 OD1 ASP A 38 40.239 -40.810 -10.643 1.00 0.00 O ATOM 594 OD2 ASP A 38 40.465 -39.487 -8.866 1.00 0.00 O ATOM 0 H ASP A 38 36.308 -37.772 -10.846 1.00 0.00 H new ATOM 0 HA ASP A 38 37.580 -39.553 -8.855 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.450 -39.330 -11.417 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.255 -37.935 -10.726 1.00 0.00 H new ATOM 599 N CYS A 39 36.792 -36.797 -8.325 1.00 0.00 N ATOM 600 CA CYS A 39 36.868 -35.555 -7.577 1.00 0.00 C ATOM 601 C CYS A 39 37.494 -35.852 -6.213 1.00 0.00 C ATOM 602 O CYS A 39 37.039 -36.746 -5.499 1.00 0.00 O ATOM 603 CB CYS A 39 35.497 -34.890 -7.443 1.00 0.00 C ATOM 604 SG CYS A 39 35.661 -33.285 -6.579 1.00 0.00 S ATOM 0 H CYS A 39 35.846 -37.145 -8.478 1.00 0.00 H new ATOM 0 HA CYS A 39 37.493 -34.842 -8.115 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.059 -34.738 -8.430 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.820 -35.542 -6.891 1.00 0.00 H new ATOM 0 HG CYS A 39 36.152 -32.401 -7.396 1.00 0.00 H new ATOM 609 N PRO A 40 38.555 -35.068 -5.884 1.00 0.00 N ATOM 610 CA PRO A 40 39.247 -35.240 -4.617 1.00 0.00 C ATOM 611 C PRO A 40 38.423 -34.670 -3.460 1.00 0.00 C ATOM 612 O PRO A 40 38.618 -35.053 -2.307 1.00 0.00 O ATOM 613 CB PRO A 40 40.581 -34.534 -4.800 1.00 0.00 C ATOM 614 CG PRO A 40 40.400 -33.601 -5.986 1.00 0.00 C ATOM 615 CD PRO A 40 39.121 -34.003 -6.704 1.00 0.00 C ATOM 0 HA PRO A 40 39.397 -36.288 -4.358 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.854 -33.977 -3.904 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.380 -35.251 -4.986 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.341 -32.565 -5.651 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.254 -33.670 -6.660 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.434 -33.161 -6.790 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.328 -34.350 -7.716 1.00 0.00 H new