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= -2.49 USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -2.43! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -12.5! C(o=-18!,f=-17!) USER MOD Set 1.4: A 39 CYS SG : rot 76:sc= -0.503 USER MOD Single : A 25 GLN : amide:sc= -1.63! 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 33.768 -27.628 -19.452 1.00 0.00 N ATOM 333 CA ASP A 22 34.939 -28.128 -20.151 1.00 0.00 C ATOM 334 C ASP A 22 35.021 -29.647 -19.979 1.00 0.00 C ATOM 335 O ASP A 22 34.686 -30.173 -18.918 1.00 0.00 O ATOM 336 CB ASP A 22 36.222 -27.518 -19.584 1.00 0.00 C ATOM 337 CG ASP A 22 37.146 -26.876 -20.621 1.00 0.00 C ATOM 338 OD1 ASP A 22 37.166 -27.391 -21.759 1.00 0.00 O ATOM 339 OD2 ASP A 22 37.810 -25.883 -20.252 1.00 0.00 O ATOM 0 HA ASP A 22 34.845 -27.856 -21.202 1.00 0.00 H new ATOM 0 HB2 ASP A 22 35.952 -26.765 -18.844 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.775 -28.297 -19.059 1.00 0.00 H new ATOM 344 N ARG A 23 35.468 -30.307 -21.037 1.00 0.00 N ATOM 345 CA ARG A 23 35.598 -31.754 -21.015 1.00 0.00 C ATOM 346 C ARG A 23 36.622 -32.179 -19.961 1.00 0.00 C ATOM 347 O ARG A 23 36.729 -33.360 -19.636 1.00 0.00 O ATOM 348 CB ARG A 23 36.032 -32.288 -22.382 1.00 0.00 C ATOM 349 CG ARG A 23 34.819 -32.673 -23.230 1.00 0.00 C ATOM 350 CD ARG A 23 34.071 -33.856 -22.613 1.00 0.00 C ATOM 351 NE ARG A 23 34.447 -35.110 -23.305 1.00 0.00 N ATOM 352 CZ ARG A 23 33.957 -36.317 -22.992 1.00 0.00 C ATOM 353 NH1 ARG A 23 33.068 -36.442 -21.997 1.00 0.00 N ATOM 354 NH2 ARG A 23 34.355 -37.399 -23.675 1.00 0.00 N ATOM 0 H ARG A 23 35.745 -29.867 -21.915 1.00 0.00 H new ATOM 0 HA ARG A 23 34.622 -32.171 -20.767 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.619 -31.531 -22.903 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.678 -33.156 -22.249 1.00 0.00 H new ATOM 0 HG2 ARG A 23 34.147 -31.819 -23.318 1.00 0.00 H new ATOM 0 HG3 ARG A 23 35.143 -32.929 -24.239 1.00 0.00 H new ATOM 0 HD2 ARG A 23 34.307 -33.932 -21.552 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.995 -33.697 -22.690 1.00 0.00 H new ATOM 0 HE ARG A 23 35.121 -35.051 -24.068 1.00 0.00 H new ATOM 0 HH11 ARG A 23 32.764 -35.618 -21.478 1.00 0.00 H new ATOM 0 HH12 ARG A 23 32.695 -37.361 -21.759 1.00 0.00 H new ATOM 0 HH21 ARG A 23 35.031 -37.304 -24.433 1.00 0.00 H new ATOM 0 HH22 ARG A 23 33.982 -38.318 -23.437 1.00 0.00 H new ATOM 368 N ASP A 24 37.347 -31.193 -19.455 1.00 0.00 N ATOM 369 CA ASP A 24 38.358 -31.450 -18.444 1.00 0.00 C ATOM 370 C ASP A 24 38.082 -30.576 -17.218 1.00 0.00 C ATOM 371 O ASP A 24 39.011 -30.152 -16.532 1.00 0.00 O ATOM 372 CB ASP A 24 39.756 -31.108 -18.963 1.00 0.00 C ATOM 373 CG ASP A 24 39.874 -29.748 -19.655 1.00 0.00 C ATOM 374 OD1 ASP A 24 39.650 -28.735 -18.958 1.00 0.00 O ATOM 375 OD2 ASP A 24 40.186 -29.753 -20.866 1.00 0.00 O ATOM 0 H ASP A 24 37.254 -30.214 -19.726 1.00 0.00 H new ATOM 0 HA ASP A 24 38.317 -32.509 -18.189 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.454 -31.135 -18.127 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.067 -31.883 -19.663 1.00 0.00 H new ATOM 380 N GLN A 25 36.801 -30.332 -16.983 1.00 0.00 N ATOM 381 CA GLN A 25 36.391 -29.516 -15.853 1.00 0.00 C ATOM 382 C GLN A 25 35.471 -30.314 -14.927 1.00 0.00 C ATOM 383 O GLN A 25 34.350 -30.654 -15.302 1.00 0.00 O ATOM 384 CB GLN A 25 35.712 -28.228 -16.323 1.00 0.00 C ATOM 385 CG GLN A 25 36.537 -26.999 -15.938 1.00 0.00 C ATOM 386 CD GLN A 25 35.823 -25.709 -16.344 1.00 0.00 C ATOM 387 OE1 GLN A 25 34.817 -25.320 -15.775 1.00 0.00 O ATOM 388 NE2 GLN A 25 36.398 -25.069 -17.359 1.00 0.00 N ATOM 0 H GLN A 25 36.034 -30.685 -17.555 1.00 0.00 H new ATOM 0 HA GLN A 25 37.282 -29.234 -15.293 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.580 -28.257 -17.405 1.00 0.00 H new ATOM 0 HB3 GLN A 25 34.718 -28.155 -15.882 1.00 0.00 H new ATOM 0 HG2 GLN A 25 36.714 -26.998 -14.862 1.00 0.00 H new ATOM 0 HG3 GLN A 25 37.513 -27.046 -16.421 1.00 0.00 H new ATOM 0 HE21 GLN A 25 37.240 -25.450 -17.791 1.00 0.00 H new ATOM 0 HE22 GLN A 25 35.997 -24.197 -17.705 1.00 0.00 H new ATOM 397 N CYS A 26 35.980 -30.592 -13.735 1.00 0.00 N ATOM 398 CA CYS A 26 35.217 -31.345 -12.753 1.00 0.00 C ATOM 399 C CYS A 26 33.837 -30.698 -12.618 1.00 0.00 C ATOM 400 O CYS A 26 33.730 -29.488 -12.427 1.00 0.00 O ATOM 401 CB CYS A 26 35.946 -31.422 -11.409 1.00 0.00 C ATOM 402 SG CYS A 26 34.910 -32.304 -10.186 1.00 0.00 S ATOM 0 H CYS A 26 36.911 -30.310 -13.427 1.00 0.00 H new ATOM 0 HA CYS A 26 35.102 -32.375 -13.089 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.898 -31.938 -11.531 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.172 -30.418 -11.050 1.00 0.00 H new ATOM 0 HG CYS A 26 35.668 -32.802 -9.254 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 -31.059 -12.616 1.00 0.00 C ATOM 409 C ALA A 27 30.944 -31.284 -11.188 1.00 0.00 C ATOM 410 O ALA A 27 29.767 -31.573 -10.978 1.00 0.00 O ATOM 411 CB ALA A 27 30.577 -31.766 -13.658 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 -29.990 -12.820 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.550 -31.410 -13.578 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.959 -31.551 -14.656 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.602 -32.842 -13.484 1.00 0.00 H new ATOM 417 N TYR A 28 31.862 -31.143 -10.243 1.00 0.00 N ATOM 418 CA TYR A 28 31.527 -31.328 -8.840 1.00 0.00 C ATOM 419 C TYR A 28 32.030 -30.154 -7.998 1.00 0.00 C ATOM 420 O TYR A 28 31.240 -29.461 -7.357 1.00 0.00 O ATOM 421 CB TYR A 28 32.248 -32.603 -8.399 1.00 0.00 C ATOM 422 CG TYR A 28 31.623 -33.280 -7.178 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.417 -33.940 -7.296 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.264 -33.230 -5.957 1.00 0.00 C ATOM 425 CE1 TYR A 28 29.828 -34.577 -6.146 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.677 -33.866 -4.807 1.00 0.00 C ATOM 427 CZ TYR A 28 30.487 -34.509 -4.959 1.00 0.00 C ATOM 428 OH TYR A 28 29.931 -35.110 -3.873 1.00 0.00 O ATOM 0 H TYR A 28 32.837 -30.903 -10.421 1.00 0.00 H new ATOM 0 HA TYR A 28 30.447 -31.392 -8.708 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.256 -33.309 -9.229 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.287 -32.362 -8.176 1.00 0.00 H new ATOM 0 HD1 TYR A 28 29.914 -33.979 -8.251 1.00 0.00 H new ATOM 0 HD2 TYR A 28 33.208 -32.713 -5.864 1.00 0.00 H new ATOM 0 HE1 TYR A 28 28.885 -35.097 -6.225 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.169 -33.834 -3.846 1.00 0.00 H new ATOM 0 HH TYR A 28 30.512 -34.981 -3.095 1.00 0.00 H new ATOM 438 N CYS A 29 33.341 -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 34.241 -27.731 -8.233 1.00 0.00 C ATOM 441 O CYS A 29 34.407 -26.590 -7.804 1.00 0.00 O ATOM 442 CB CYS A 29 35.226 -29.354 -6.552 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 33.993 -30.542 -8.559 1.00 0.00 H new ATOM 0 HA CYS A 29 33.279 -28.552 -6.489 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.623 -28.546 -5.937 1.00 0.00 H new ATOM 0 HB3 CYS A 29 34.990 -30.179 -5.880 1.00 0.00 H new ATOM 0 HG CYS A 29 35.951 -30.738 -8.599 1.00 0.00 H new ATOM 448 N LYS A 30 34.287 -28.065 -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 -26.957 -10.765 1.00 0.00 C ATOM 451 O LYS A 30 36.541 -25.933 -11.242 1.00 0.00 O ATOM 452 CB LYS A 30 33.880 -25.740 -10.175 1.00 0.00 C ATOM 453 CG LYS A 30 32.505 -25.971 -9.544 1.00 0.00 C ATOM 454 CD LYS A 30 31.425 -25.171 -10.275 1.00 0.00 C ATOM 455 CE LYS A 30 30.458 -26.100 -11.010 1.00 0.00 C ATOM 456 NZ LYS A 30 29.243 -25.362 -11.421 1.00 0.00 N ATOM 0 H LYS A 30 34.148 -29.012 -9.866 1.00 0.00 H new ATOM 0 HA LYS A 30 34.104 -27.374 -11.487 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.515 -25.189 -9.481 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.775 -25.125 -11.069 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.260 -27.033 -9.576 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.529 -25.681 -8.494 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.875 -24.559 -9.560 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.891 -24.489 -10.986 1.00 0.00 H new ATOM 0 HE2 LYS A 30 30.947 -26.524 -11.887 1.00 0.00 H new ATOM 0 HE3 LYS A 30 30.183 -26.934 -10.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 28.597 -26.007 -11.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 28.768 -24.978 -10.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 29.509 -24.581 -12.055 1.00 0.00 H new ATOM 470 N GLU A 31 36.755 -28.026 -10.412 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 38.568 -28.648 -11.936 1.00 0.00 C ATOM 473 O GLU A 31 38.117 -29.735 -12.290 1.00 0.00 O ATOM 474 CB GLU A 31 38.856 -28.852 -9.439 1.00 0.00 C ATOM 475 CG GLU A 31 40.382 -28.757 -9.518 1.00 0.00 C ATOM 476 CD GLU A 31 40.928 -27.817 -8.441 1.00 0.00 C ATOM 477 OE1 GLU A 31 40.967 -26.598 -8.718 1.00 0.00 O ATOM 478 OE2 GLU A 31 41.296 -28.337 -7.366 1.00 0.00 O ATOM 0 H GLU A 31 36.349 -28.874 -10.016 1.00 0.00 H new ATOM 0 HA GLU A 31 38.576 -27.039 -10.524 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.513 -28.470 -8.477 1.00 0.00 H new ATOM 0 HB3 GLU A 31 38.550 -29.897 -9.494 1.00 0.00 H new ATOM 0 HG2 GLU A 31 40.819 -29.748 -9.396 1.00 0.00 H new ATOM 0 HG3 GLU A 31 40.677 -28.397 -10.504 1.00 0.00 H new ATOM 485 N LYS A 32 39.386 -27.901 -12.663 1.00 0.00 N ATOM 486 CA LYS A 32 39.821 -28.334 -13.981 1.00 0.00 C ATOM 487 C LYS A 32 41.095 -29.171 -13.843 1.00 0.00 C ATOM 488 O LYS A 32 42.068 -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 -26.229 -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 40.920 -23.928 -15.476 1.00 0.00 C ATOM 493 NZ LYS A 32 40.975 -22.496 -15.101 1.00 0.00 N ATOM 0 H LYS A 32 39.759 -27.000 -12.365 1.00 0.00 H new ATOM 0 HA LYS A 32 39.067 -28.973 -14.441 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.157 -27.479 -15.933 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.045 -26.562 -14.936 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.553 -26.616 -13.541 1.00 0.00 H new ATOM 0 HG3 LYS A 32 41.915 -26.240 -15.214 1.00 0.00 H new ATOM 0 HD2 LYS A 32 39.570 -24.794 -14.035 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.136 -24.366 -13.376 1.00 0.00 H new ATOM 0 HE2 LYS A 32 41.864 -24.227 -15.931 1.00 0.00 H new ATOM 0 HE3 LYS A 32 40.143 -24.085 -16.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 41.167 -21.923 -15.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.064 -22.210 -14.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.733 -22.349 -14.404 1.00 0.00 H new ATOM 507 N GLY A 33 41.045 -30.363 -14.418 1.00 0.00 N ATOM 508 CA GLY A 33 42.182 -31.266 -14.368 1.00 0.00 C ATOM 509 C GLY A 33 41.735 -32.693 -14.044 1.00 0.00 C ATOM 510 O GLY A 33 42.230 -33.651 -14.637 1.00 0.00 O ATOM 0 H GLY A 33 40.235 -30.725 -14.921 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.704 -31.253 -15.325 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.891 -30.923 -13.614 1.00 0.00 H new ATOM 514 N HIS A 34 40.806 -32.790 -13.106 1.00 0.00 N ATOM 515 CA HIS A 34 40.286 -34.083 -12.697 1.00 0.00 C ATOM 516 C HIS A 34 38.793 -34.161 -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 40.591 -34.350 -11.222 1.00 0.00 C ATOM 519 CG HIS A 34 39.768 -33.519 -10.265 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.291 -32.449 -9.562 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 -8.814 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.192 -32.653 -9.028 1.00 0.00 N ATOM 0 H HIS A 34 40.399 -31.993 -12.617 1.00 0.00 H new ATOM 0 HA HIS A 34 40.784 -34.873 -13.259 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.419 -35.406 -11.011 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.648 -34.156 -11.039 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.254 -32.116 -9.611 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 -31.081 -8.152 1.00 0.00 H new ATOM 531 N TRP A 35 38.315 -35.389 -13.169 1.00 0.00 N ATOM 532 CA TRP A 35 36.914 -35.615 -13.475 1.00 0.00 C ATOM 533 C TRP A 35 36.153 -35.734 -12.153 1.00 0.00 C ATOM 534 O TRP A 35 36.737 -36.076 -11.126 1.00 0.00 O ATOM 535 CB TRP A 35 36.739 -36.838 -14.377 1.00 0.00 C ATOM 536 CG TRP A 35 36.729 -36.512 -15.872 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.421 -35.562 -16.515 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.956 -37.181 -16.891 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.151 -35.568 -17.868 1.00 0.00 N ATOM 540 CE2 TRP A 35 36.233 -36.584 -18.105 1.00 0.00 C ATOM 541 CE3 TRP A 35 35.053 -38.253 -16.792 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.649 -36.991 -19.311 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.478 -38.649 -18.006 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.746 -38.058 -19.235 1.00 0.00 C ATOM 0 H TRP A 35 38.875 -36.237 -13.085 1.00 0.00 H new ATOM 0 HA TRP A 35 36.504 -34.777 -14.038 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.544 -37.544 -14.175 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.805 -37.337 -14.118 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.104 -34.877 -16.035 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.552 -34.942 -18.566 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.821 -38.734 -15.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.882 -36.508 -20.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.778 -39.471 -17.986 1.00 0.00 H new ATOM 0 HH2 TRP A 35 34.259 -38.421 -20.128 1.00 0.00 H new ATOM 555 N ALA A 36 34.862 -35.445 -12.221 1.00 0.00 N ATOM 556 CA ALA A 36 34.015 -35.515 -11.042 1.00 0.00 C ATOM 557 C ALA A 36 34.062 -36.935 -10.471 1.00 0.00 C ATOM 558 O ALA A 36 34.020 -37.119 -9.256 1.00 0.00 O ATOM 559 CB ALA A 36 32.595 -35.080 -11.406 1.00 0.00 C ATOM 0 H ALA A 36 34.381 -35.162 -13.075 1.00 0.00 H new ATOM 0 HA ALA A 36 34.375 -34.836 -10.269 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.960 -35.133 -10.521 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.613 -34.056 -11.779 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.198 -35.741 -12.177 1.00 0.00 H new ATOM 565 N LYS A 37 34.149 -37.899 -11.375 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 35.464 -39.537 -10.146 1.00 0.00 C ATOM 568 O LYS A 37 35.566 -40.540 -9.441 1.00 0.00 O ATOM 569 CB LYS A 37 34.084 -40.207 -12.198 1.00 0.00 C ATOM 570 CG LYS A 37 32.651 -40.230 -12.729 1.00 0.00 C ATOM 571 CD LYS A 37 32.201 -41.661 -13.032 1.00 0.00 C ATOM 572 CE LYS A 37 32.129 -41.907 -14.540 1.00 0.00 C ATOM 573 NZ LYS A 37 33.450 -42.324 -15.060 1.00 0.00 N ATOM 0 H LYS A 37 34.184 -37.741 -12.382 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 34.760 -39.861 -12.980 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.394 -41.218 -11.934 1.00 0.00 H new ATOM 0 HG2 LYS A 37 31.981 -39.782 -11.996 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.585 -39.625 -13.633 1.00 0.00 H new ATOM 0 HD2 LYS A 37 32.895 -42.368 -12.578 1.00 0.00 H new ATOM 0 HD3 LYS A 37 31.224 -41.841 -12.584 1.00 0.00 H new ATOM 0 HE2 LYS A 37 31.388 -42.677 -14.754 1.00 0.00 H new ATOM 0 HE3 LYS A 37 31.802 -41.000 -15.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 33.384 -42.487 -16.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 34.149 -41.577 -14.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 33.747 -43.202 -14.588 1.00 0.00 H new ATOM 587 N ASP A 38 36.397 -38.602 -10.260 1.00 0.00 N ATOM 588 CA ASP A 38 37.649 -38.701 -9.530 1.00 0.00 C ATOM 589 C ASP A 38 37.888 -37.402 -8.759 1.00 0.00 C ATOM 590 O ASP A 38 39.031 -36.985 -8.577 1.00 0.00 O ATOM 591 CB ASP A 38 38.827 -38.909 -10.484 1.00 0.00 C ATOM 592 CG ASP A 38 39.939 -39.814 -9.950 1.00 0.00 C ATOM 593 OD1 ASP A 38 40.239 -40.811 -10.641 1.00 0.00 O ATOM 594 OD2 ASP A 38 40.464 -39.487 -8.864 1.00 0.00 O ATOM 0 H ASP A 38 36.310 -37.772 -10.847 1.00 0.00 H new ATOM 0 HA ASP A 38 37.579 -39.552 -8.853 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.451 -39.332 -11.415 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.255 -37.936 -10.726 1.00 0.00 H new ATOM 599 N CYS A 39 36.791 -36.798 -8.324 1.00 0.00 N ATOM 600 CA CYS A 39 36.868 -35.555 -7.576 1.00 0.00 C ATOM 601 C CYS A 39 37.493 -35.854 -6.212 1.00 0.00 C ATOM 602 O CYS A 39 37.038 -36.745 -5.498 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 -33.286 -6.579 1.00 0.00 S ATOM 0 H CYS A 39 35.845 -37.147 -8.476 1.00 0.00 H new ATOM 0 HA CYS A 39 37.494 -34.842 -8.113 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.060 -34.738 -8.430 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.819 -35.542 -6.892 1.00 0.00 H new ATOM 0 HG CYS A 39 36.152 -32.402 -7.395 1.00 0.00 H new ATOM 609 N PRO A 40 38.555 -35.069 -5.882 1.00 0.00 N ATOM 610 CA PRO A 40 39.246 -35.240 -4.616 1.00 0.00 C ATOM 611 C PRO A 40 38.422 -34.672 -3.459 1.00 0.00 C ATOM 612 O PRO A 40 38.616 -35.054 -2.306 1.00 0.00 O ATOM 613 CB PRO A 40 40.580 -34.534 -4.798 1.00 0.00 C ATOM 614 CG PRO A 40 40.399 -33.601 -5.985 1.00 0.00 C ATOM 615 CD PRO A 40 39.121 -34.002 -6.702 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 40.853 -33.977 -3.902 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.380 -35.251 -4.983 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.340 -32.565 -5.651 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.253 -33.671 -6.659 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.434 -33.160 -6.786 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.327 -34.348 -7.715 1.00 0.00 H new