USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=6 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 167:sc= -2.56! USER MOD Set 1.2: A 29 CYS SG : rot -51:sc= -9.21! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -5.53! X(o=-17!,f=-16) USER MOD Set 1.4: A 39 CYS SG : rot -152:sc= 0.586 USER MOD Single : A 25 GLN : amide:sc= -0.665 K(o=-0.66,f=-0.079) 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+ 137:sc= 0.229 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 33.704 -27.710 -19.377 1.00 0.00 N ATOM 333 CA ASP A 22 34.949 -28.181 -19.958 1.00 0.00 C ATOM 334 C ASP A 22 34.961 -29.710 -19.962 1.00 0.00 C ATOM 335 O ASP A 22 34.539 -30.340 -18.992 1.00 0.00 O ATOM 336 CB ASP A 22 36.153 -27.700 -19.144 1.00 0.00 C ATOM 337 CG ASP A 22 37.258 -27.027 -19.961 1.00 0.00 C ATOM 338 OD1 ASP A 22 37.312 -25.779 -19.922 1.00 0.00 O ATOM 339 OD2 ASP A 22 38.024 -27.776 -20.604 1.00 0.00 O ATOM 0 HA ASP A 22 35.018 -27.787 -20.972 1.00 0.00 H new ATOM 0 HB2 ASP A 22 35.804 -26.999 -18.386 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.580 -28.553 -18.616 1.00 0.00 H new ATOM 344 N ARG A 23 35.449 -30.265 -21.062 1.00 0.00 N ATOM 345 CA ARG A 23 35.521 -31.708 -21.203 1.00 0.00 C ATOM 346 C ARG A 23 36.515 -32.292 -20.198 1.00 0.00 C ATOM 347 O ARG A 23 36.602 -33.509 -20.039 1.00 0.00 O ATOM 348 CB ARG A 23 35.949 -32.102 -22.619 1.00 0.00 C ATOM 349 CG ARG A 23 35.595 -33.562 -22.913 1.00 0.00 C ATOM 350 CD ARG A 23 34.094 -33.807 -22.740 1.00 0.00 C ATOM 351 NE ARG A 23 33.616 -34.758 -23.769 1.00 0.00 N ATOM 352 CZ ARG A 23 32.460 -35.430 -23.692 1.00 0.00 C ATOM 353 NH1 ARG A 23 31.656 -35.260 -22.633 1.00 0.00 N ATOM 354 NH2 ARG A 23 32.107 -36.272 -24.673 1.00 0.00 N ATOM 0 H ARG A 23 35.798 -29.740 -21.864 1.00 0.00 H new ATOM 0 HA ARG A 23 34.526 -32.109 -21.010 1.00 0.00 H new ATOM 0 HB2 ARG A 23 35.460 -31.452 -23.345 1.00 0.00 H new ATOM 0 HB3 ARG A 23 37.023 -31.955 -22.732 1.00 0.00 H new ATOM 0 HG2 ARG A 23 35.894 -33.815 -23.930 1.00 0.00 H new ATOM 0 HG3 ARG A 23 36.154 -34.217 -22.245 1.00 0.00 H new ATOM 0 HD2 ARG A 23 33.894 -34.204 -21.745 1.00 0.00 H new ATOM 0 HD3 ARG A 23 33.551 -32.865 -22.823 1.00 0.00 H new ATOM 0 HE ARG A 23 34.204 -34.911 -24.588 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.925 -34.619 -21.886 1.00 0.00 H new ATOM 0 HH12 ARG A 23 30.776 -35.771 -22.574 1.00 0.00 H new ATOM 0 HH21 ARG A 23 32.719 -36.401 -25.479 1.00 0.00 H new ATOM 0 HH22 ARG A 23 31.227 -36.784 -24.614 1.00 0.00 H new ATOM 368 N ASP A 24 37.240 -31.396 -19.542 1.00 0.00 N ATOM 369 CA ASP A 24 38.224 -31.808 -18.556 1.00 0.00 C ATOM 370 C ASP A 24 38.039 -30.979 -17.283 1.00 0.00 C ATOM 371 O ASP A 24 38.986 -30.787 -16.520 1.00 0.00 O ATOM 372 CB ASP A 24 39.647 -31.576 -19.068 1.00 0.00 C ATOM 373 CG ASP A 24 40.157 -32.626 -20.058 1.00 0.00 C ATOM 374 OD1 ASP A 24 40.992 -33.451 -19.630 1.00 0.00 O ATOM 375 OD2 ASP A 24 39.701 -32.578 -21.220 1.00 0.00 O ATOM 0 H ASP A 24 37.165 -30.387 -19.675 1.00 0.00 H new ATOM 0 HA ASP A 24 38.081 -32.870 -18.359 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.690 -30.597 -19.545 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.324 -31.544 -18.214 1.00 0.00 H new ATOM 380 N GLN A 25 36.815 -30.512 -17.092 1.00 0.00 N ATOM 381 CA GLN A 25 36.494 -29.710 -15.923 1.00 0.00 C ATOM 382 C GLN A 25 35.567 -30.484 -14.985 1.00 0.00 C ATOM 383 O GLN A 25 34.471 -30.880 -15.378 1.00 0.00 O ATOM 384 CB GLN A 25 35.869 -28.374 -16.331 1.00 0.00 C ATOM 385 CG GLN A 25 35.177 -27.707 -15.141 1.00 0.00 C ATOM 386 CD GLN A 25 35.149 -26.185 -15.305 1.00 0.00 C ATOM 387 OE1 GLN A 25 34.108 -25.550 -15.263 1.00 0.00 O ATOM 388 NE2 GLN A 25 36.346 -25.639 -15.495 1.00 0.00 N ATOM 0 H GLN A 25 36.033 -30.673 -17.727 1.00 0.00 H new ATOM 0 HA GLN A 25 37.420 -29.494 -15.390 1.00 0.00 H new ATOM 0 HB2 GLN A 25 36.641 -27.713 -16.725 1.00 0.00 H new ATOM 0 HB3 GLN A 25 35.148 -28.535 -17.132 1.00 0.00 H new ATOM 0 HG2 GLN A 25 34.159 -28.085 -15.049 1.00 0.00 H new ATOM 0 HG3 GLN A 25 35.698 -27.968 -14.220 1.00 0.00 H new ATOM 0 HE21 GLN A 25 37.178 -26.229 -15.519 1.00 0.00 H new ATOM 0 HE22 GLN A 25 36.433 -24.630 -15.616 1.00 0.00 H new ATOM 397 N CYS A 26 36.041 -30.678 -13.764 1.00 0.00 N ATOM 398 CA CYS A 26 35.269 -31.399 -12.766 1.00 0.00 C ATOM 399 C CYS A 26 33.896 -30.733 -12.648 1.00 0.00 C ATOM 400 O CYS A 26 33.802 -29.511 -12.547 1.00 0.00 O ATOM 401 CB CYS A 26 35.993 -31.454 -11.420 1.00 0.00 C ATOM 402 SG CYS A 26 34.986 -32.378 -10.204 1.00 0.00 S ATOM 0 H CYS A 26 36.951 -30.348 -13.442 1.00 0.00 H new ATOM 0 HA CYS A 26 35.144 -32.436 -13.079 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.964 -31.934 -11.540 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.180 -30.443 -11.057 1.00 0.00 H new ATOM 0 HG CYS A 26 35.714 -32.663 -9.165 1.00 0.00 H new ATOM 407 N ALA A 27 32.866 -31.566 -12.666 1.00 0.00 N ATOM 408 CA ALA A 27 31.503 -31.075 -12.563 1.00 0.00 C ATOM 409 C ALA A 27 30.994 -31.290 -11.137 1.00 0.00 C ATOM 410 O ALA A 27 29.806 -31.530 -10.928 1.00 0.00 O ATOM 411 CB ALA A 27 30.628 -31.772 -13.607 1.00 0.00 C ATOM 0 H ALA A 27 32.949 -32.579 -12.751 1.00 0.00 H new ATOM 0 HA ALA A 27 31.464 -30.005 -12.768 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.605 -31.403 -13.529 1.00 0.00 H new ATOM 0 HB2 ALA A 27 31.015 -31.562 -14.604 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.640 -32.848 -13.432 1.00 0.00 H new ATOM 417 N TYR A 28 31.918 -31.198 -10.193 1.00 0.00 N ATOM 418 CA TYR A 28 31.578 -31.381 -8.792 1.00 0.00 C ATOM 419 C TYR A 28 32.066 -30.200 -7.950 1.00 0.00 C ATOM 420 O TYR A 28 31.272 -29.537 -7.285 1.00 0.00 O ATOM 421 CB TYR A 28 32.309 -32.648 -8.342 1.00 0.00 C ATOM 422 CG TYR A 28 31.800 -33.222 -7.018 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.865 -34.238 -7.020 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.277 -32.724 -5.822 1.00 0.00 C ATOM 425 CE1 TYR A 28 30.386 -34.777 -5.774 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.799 -33.265 -4.576 1.00 0.00 C ATOM 427 CZ TYR A 28 30.878 -34.265 -4.613 1.00 0.00 C ATOM 428 OH TYR A 28 30.426 -34.775 -3.436 1.00 0.00 O ATOM 0 H TYR A 28 32.903 -30.999 -10.370 1.00 0.00 H new ATOM 0 HA TYR A 28 30.498 -31.454 -8.666 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.210 -33.407 -9.118 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.372 -32.427 -8.246 1.00 0.00 H new ATOM 0 HD1 TYR A 28 30.493 -34.628 -7.956 1.00 0.00 H new ATOM 0 HD2 TYR A 28 33.008 -31.929 -5.821 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.653 -35.570 -5.761 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.164 -32.885 -3.633 1.00 0.00 H new ATOM 0 HH TYR A 28 30.865 -34.315 -2.690 1.00 0.00 H new ATOM 438 N CYS A 29 33.371 -29.973 -8.007 1.00 0.00 N ATOM 439 CA CYS A 29 33.974 -28.884 -7.259 1.00 0.00 C ATOM 440 C CYS A 29 34.246 -27.729 -8.225 1.00 0.00 C ATOM 441 O CYS A 29 34.364 -26.579 -7.806 1.00 0.00 O ATOM 442 CB CYS A 29 35.244 -29.331 -6.533 1.00 0.00 C ATOM 443 SG CYS A 29 36.503 -29.868 -7.748 1.00 0.00 S ATOM 0 H CYS A 29 34.027 -30.525 -8.560 1.00 0.00 H new ATOM 0 HA CYS A 29 33.287 -28.551 -6.481 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.635 -28.512 -5.929 1.00 0.00 H new ATOM 0 HB3 CYS A 29 35.014 -30.149 -5.850 1.00 0.00 H new ATOM 0 HG CYS A 29 35.973 -30.721 -8.574 1.00 0.00 H new ATOM 448 N LYS A 30 34.337 -28.077 -9.501 1.00 0.00 N ATOM 449 CA LYS A 30 34.593 -27.084 -10.531 1.00 0.00 C ATOM 450 C LYS A 30 36.103 -26.935 -10.725 1.00 0.00 C ATOM 451 O LYS A 30 36.577 -25.880 -11.145 1.00 0.00 O ATOM 452 CB LYS A 30 33.882 -25.770 -10.196 1.00 0.00 C ATOM 453 CG LYS A 30 32.472 -26.030 -9.662 1.00 0.00 C ATOM 454 CD LYS A 30 31.455 -25.098 -10.321 1.00 0.00 C ATOM 455 CE LYS A 30 30.823 -25.756 -11.549 1.00 0.00 C ATOM 456 NZ LYS A 30 30.834 -24.825 -12.700 1.00 0.00 N ATOM 0 H LYS A 30 34.238 -29.032 -9.845 1.00 0.00 H new ATOM 0 HA LYS A 30 34.180 -27.409 -11.486 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.460 -25.219 -9.454 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.828 -25.144 -11.087 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.194 -27.067 -9.849 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.456 -25.885 -8.582 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.677 -24.837 -9.603 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.944 -24.169 -10.613 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.369 -26.664 -11.803 1.00 0.00 H new ATOM 0 HE3 LYS A 30 29.799 -26.052 -11.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 30.401 -25.288 -13.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 30.293 -23.970 -12.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 31.815 -24.563 -12.925 1.00 0.00 H new ATOM 470 N GLU A 31 36.817 -28.005 -10.411 1.00 0.00 N ATOM 471 CA GLU A 31 38.264 -28.006 -10.545 1.00 0.00 C ATOM 472 C GLU A 31 38.671 -28.618 -11.886 1.00 0.00 C ATOM 473 O GLU A 31 38.362 -29.775 -12.165 1.00 0.00 O ATOM 474 CB GLU A 31 38.923 -28.749 -9.380 1.00 0.00 C ATOM 475 CG GLU A 31 38.778 -27.962 -8.076 1.00 0.00 C ATOM 476 CD GLU A 31 39.172 -28.819 -6.872 1.00 0.00 C ATOM 477 OE1 GLU A 31 38.363 -28.868 -5.921 1.00 0.00 O ATOM 478 OE2 GLU A 31 40.275 -29.406 -6.930 1.00 0.00 O ATOM 0 H GLU A 31 36.421 -28.878 -10.064 1.00 0.00 H new ATOM 0 HA GLU A 31 38.613 -26.974 -10.517 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.468 -29.733 -9.268 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.979 -28.909 -9.597 1.00 0.00 H new ATOM 0 HG2 GLU A 31 39.405 -27.071 -8.113 1.00 0.00 H new ATOM 0 HG3 GLU A 31 37.748 -27.623 -7.964 1.00 0.00 H new ATOM 485 N LYS A 32 39.361 -27.814 -12.682 1.00 0.00 N ATOM 486 CA LYS A 32 39.814 -28.262 -13.988 1.00 0.00 C ATOM 487 C LYS A 32 41.061 -29.133 -13.819 1.00 0.00 C ATOM 488 O LYS A 32 42.032 -28.719 -13.188 1.00 0.00 O ATOM 489 CB LYS A 32 40.021 -27.068 -14.922 1.00 0.00 C ATOM 490 CG LYS A 32 40.628 -27.513 -16.254 1.00 0.00 C ATOM 491 CD LYS A 32 40.645 -26.361 -17.261 1.00 0.00 C ATOM 492 CE LYS A 32 40.391 -26.872 -18.681 1.00 0.00 C ATOM 493 NZ LYS A 32 40.410 -25.749 -19.646 1.00 0.00 N ATOM 0 H LYS A 32 39.617 -26.855 -12.448 1.00 0.00 H new ATOM 0 HA LYS A 32 39.053 -28.881 -14.463 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.067 -26.572 -15.101 1.00 0.00 H new ATOM 0 HB3 LYS A 32 40.676 -26.338 -14.446 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.644 -27.874 -16.092 1.00 0.00 H new ATOM 0 HG3 LYS A 32 40.054 -28.346 -16.659 1.00 0.00 H new ATOM 0 HD2 LYS A 32 39.885 -25.627 -16.993 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.608 -25.852 -17.220 1.00 0.00 H new ATOM 0 HE2 LYS A 32 41.151 -27.605 -18.952 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.428 -27.381 -18.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 40.941 -26.030 -20.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 39.435 -25.504 -19.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 40.867 -24.923 -19.209 1.00 0.00 H new ATOM 507 N GLY A 33 40.993 -30.326 -14.393 1.00 0.00 N ATOM 508 CA GLY A 33 42.103 -31.258 -14.314 1.00 0.00 C ATOM 509 C GLY A 33 41.606 -32.682 -14.054 1.00 0.00 C ATOM 510 O GLY A 33 41.982 -33.615 -14.763 1.00 0.00 O ATOM 0 H GLY A 33 40.186 -30.667 -14.915 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.672 -31.232 -15.244 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.781 -30.954 -13.517 1.00 0.00 H new ATOM 514 N HIS A 34 40.768 -32.805 -13.034 1.00 0.00 N ATOM 515 CA HIS A 34 40.216 -34.099 -12.671 1.00 0.00 C ATOM 516 C HIS A 34 38.721 -34.128 -12.996 1.00 0.00 C ATOM 517 O HIS A 34 38.078 -33.082 -13.076 1.00 0.00 O ATOM 518 CB HIS A 34 40.510 -34.423 -11.205 1.00 0.00 C ATOM 519 CG HIS A 34 39.744 -33.570 -10.222 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.326 -32.529 -9.520 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.438 -33.615 -9.832 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.403 -31.979 -8.745 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.233 -32.654 -8.939 1.00 0.00 N ATOM 0 H HIS A 34 40.458 -32.030 -12.448 1.00 0.00 H new ATOM 0 HA HIS A 34 40.696 -34.881 -13.259 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.275 -35.471 -11.021 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.578 -34.299 -11.023 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.300 -32.235 -9.588 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.696 -34.314 -10.189 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.551 -31.143 -8.077 1.00 0.00 H new ATOM 531 N TRP A 35 38.211 -35.337 -13.176 1.00 0.00 N ATOM 532 CA TRP A 35 36.804 -35.516 -13.491 1.00 0.00 C ATOM 533 C TRP A 35 36.039 -35.659 -12.175 1.00 0.00 C ATOM 534 O TRP A 35 36.634 -35.928 -11.132 1.00 0.00 O ATOM 535 CB TRP A 35 36.600 -36.706 -14.432 1.00 0.00 C ATOM 536 CG TRP A 35 36.558 -36.327 -15.914 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.318 -35.431 -16.558 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.676 -36.874 -16.917 1.00 0.00 C ATOM 539 NE1 TRP A 35 36.992 -35.361 -17.897 1.00 0.00 N ATOM 540 CE2 TRP A 35 35.962 -36.266 -18.122 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.670 -37.850 -16.809 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.286 -36.565 -19.311 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.004 -38.139 -18.006 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.280 -37.535 -19.228 1.00 0.00 C ATOM 0 H TRP A 35 38.747 -36.202 -13.110 1.00 0.00 H new ATOM 0 HA TRP A 35 36.416 -34.650 -14.027 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.405 -37.424 -14.274 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.669 -37.208 -14.169 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.089 -34.838 -16.088 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.427 -34.756 -18.594 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.430 -38.338 -15.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.528 -36.074 -20.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.221 -38.883 -17.979 1.00 0.00 H new ATOM 0 HH2 TRP A 35 33.721 -37.813 -20.109 1.00 0.00 H new ATOM 555 N ALA A 36 34.730 -35.471 -12.263 1.00 0.00 N ATOM 556 CA ALA A 36 33.877 -35.574 -11.091 1.00 0.00 C ATOM 557 C ALA A 36 34.007 -36.976 -10.493 1.00 0.00 C ATOM 558 O ALA A 36 33.966 -37.141 -9.276 1.00 0.00 O ATOM 559 CB ALA A 36 32.436 -35.235 -11.478 1.00 0.00 C ATOM 0 H ALA A 36 34.239 -35.248 -13.129 1.00 0.00 H new ATOM 0 HA ALA A 36 34.185 -34.861 -10.327 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.796 -35.312 -10.599 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.394 -34.219 -11.870 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.091 -35.932 -12.241 1.00 0.00 H new ATOM 565 N LYS A 37 34.162 -37.949 -11.379 1.00 0.00 N ATOM 566 CA LYS A 37 34.298 -39.333 -10.954 1.00 0.00 C ATOM 567 C LYS A 37 35.634 -39.510 -10.229 1.00 0.00 C ATOM 568 O LYS A 37 35.889 -40.558 -9.638 1.00 0.00 O ATOM 569 CB LYS A 37 34.113 -40.279 -12.143 1.00 0.00 C ATOM 570 CG LYS A 37 32.646 -40.689 -12.293 1.00 0.00 C ATOM 571 CD LYS A 37 31.897 -39.718 -13.209 1.00 0.00 C ATOM 572 CE LYS A 37 30.556 -40.306 -13.651 1.00 0.00 C ATOM 573 NZ LYS A 37 29.449 -39.387 -13.308 1.00 0.00 N ATOM 0 H LYS A 37 34.196 -37.807 -12.388 1.00 0.00 H new ATOM 0 HA LYS A 37 33.513 -39.593 -10.244 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.454 -39.792 -13.057 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.730 -41.167 -12.006 1.00 0.00 H new ATOM 0 HG2 LYS A 37 32.586 -41.698 -12.700 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.169 -40.712 -11.313 1.00 0.00 H new ATOM 0 HD2 LYS A 37 31.731 -38.775 -12.688 1.00 0.00 H new ATOM 0 HD3 LYS A 37 32.507 -39.495 -14.085 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.568 -40.485 -14.726 1.00 0.00 H new ATOM 0 HE3 LYS A 37 30.398 -41.271 -13.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 28.546 -39.802 -13.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 29.429 -39.236 -12.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 29.593 -38.476 -13.788 1.00 0.00 H new ATOM 587 N ASP A 38 36.452 -38.470 -10.300 1.00 0.00 N ATOM 588 CA ASP A 38 37.754 -38.497 -9.658 1.00 0.00 C ATOM 589 C ASP A 38 37.907 -37.262 -8.768 1.00 0.00 C ATOM 590 O ASP A 38 39.023 -36.853 -8.452 1.00 0.00 O ATOM 591 CB ASP A 38 38.879 -38.475 -10.694 1.00 0.00 C ATOM 592 CG ASP A 38 40.060 -39.399 -10.387 1.00 0.00 C ATOM 593 OD1 ASP A 38 39.834 -40.628 -10.387 1.00 0.00 O ATOM 594 OD2 ASP A 38 41.163 -38.854 -10.161 1.00 0.00 O ATOM 0 H ASP A 38 36.238 -37.603 -10.793 1.00 0.00 H new ATOM 0 HA ASP A 38 37.821 -39.413 -9.071 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.465 -38.750 -11.664 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.250 -37.454 -10.784 1.00 0.00 H new ATOM 599 N CYS A 39 36.767 -36.701 -8.389 1.00 0.00 N ATOM 600 CA CYS A 39 36.759 -35.521 -7.541 1.00 0.00 C ATOM 601 C CYS A 39 37.219 -35.931 -6.141 1.00 0.00 C ATOM 602 O CYS A 39 36.679 -36.869 -5.556 1.00 0.00 O ATOM 603 CB CYS A 39 35.384 -34.851 -7.517 1.00 0.00 C ATOM 604 SG CYS A 39 35.484 -33.246 -6.643 1.00 0.00 S ATOM 0 H CYS A 39 35.843 -37.042 -8.654 1.00 0.00 H new ATOM 0 HA CYS A 39 37.446 -34.777 -7.944 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.027 -34.698 -8.536 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.663 -35.500 -7.021 1.00 0.00 H new ATOM 0 HG CYS A 39 34.332 -32.972 -6.105 1.00 0.00 H new ATOM 609 N PRO A 40 38.239 -35.190 -5.631 1.00 0.00 N ATOM 610 CA PRO A 40 38.778 -35.467 -4.311 1.00 0.00 C ATOM 611 C PRO A 40 37.828 -34.977 -3.217 1.00 0.00 C ATOM 612 O PRO A 40 38.116 -35.118 -2.029 1.00 0.00 O ATOM 613 CB PRO A 40 40.128 -34.769 -4.283 1.00 0.00 C ATOM 614 CG PRO A 40 40.092 -33.746 -5.406 1.00 0.00 C ATOM 615 CD PRO A 40 38.904 -34.073 -6.295 1.00 0.00 C ATOM 0 HA PRO A 40 38.892 -36.534 -4.118 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.298 -34.286 -3.321 1.00 0.00 H new ATOM 0 HB3 PRO A 40 40.939 -35.482 -4.430 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.000 -32.738 -5.002 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.018 -33.776 -5.980 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.236 -33.217 -6.394 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.225 -34.345 -7.301 1.00 0.00 H new