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 145:sc= -2.33 USER MOD Set 1.2: A 29 CYS SG : rot -53:sc= -1.51! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -7.79! C(o=-13!,f=-16!) USER MOD Set 1.4: A 39 CYS SG : rot 87:sc= -1.69 USER MOD Single : A 25 GLN : amide:sc= -2.32! C(o=-2.3!,f=-2.6!) 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 33.778 -27.659 -18.943 1.00 0.00 N ATOM 333 CA ASP A 22 34.952 -28.046 -19.706 1.00 0.00 C ATOM 334 C ASP A 22 35.060 -29.573 -19.728 1.00 0.00 C ATOM 335 O ASP A 22 34.904 -30.224 -18.696 1.00 0.00 O ATOM 336 CB ASP A 22 36.229 -27.493 -19.071 1.00 0.00 C ATOM 337 CG ASP A 22 37.016 -26.516 -19.948 1.00 0.00 C ATOM 338 OD1 ASP A 22 36.516 -25.385 -20.128 1.00 0.00 O ATOM 339 OD2 ASP A 22 38.100 -26.924 -20.417 1.00 0.00 O ATOM 0 HA ASP A 22 34.846 -27.644 -20.714 1.00 0.00 H new ATOM 0 HB2 ASP A 22 35.966 -26.991 -18.140 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.879 -28.329 -18.810 1.00 0.00 H new ATOM 344 N ARG A 23 35.324 -30.098 -20.915 1.00 0.00 N ATOM 345 CA ARG A 23 35.453 -31.535 -21.085 1.00 0.00 C ATOM 346 C ARG A 23 36.594 -32.071 -20.218 1.00 0.00 C ATOM 347 O ARG A 23 36.708 -33.279 -20.013 1.00 0.00 O ATOM 348 CB ARG A 23 35.722 -31.894 -22.548 1.00 0.00 C ATOM 349 CG ARG A 23 34.414 -32.157 -23.297 1.00 0.00 C ATOM 350 CD ARG A 23 33.731 -33.425 -22.781 1.00 0.00 C ATOM 351 NE ARG A 23 33.677 -34.443 -23.854 1.00 0.00 N ATOM 352 CZ ARG A 23 33.162 -35.671 -23.700 1.00 0.00 C ATOM 353 NH1 ARG A 23 32.655 -36.040 -22.516 1.00 0.00 N ATOM 354 NH2 ARG A 23 33.155 -36.529 -24.729 1.00 0.00 N ATOM 0 H ARG A 23 35.452 -29.554 -21.768 1.00 0.00 H new ATOM 0 HA ARG A 23 34.512 -31.992 -20.777 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.265 -31.082 -23.032 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.358 -32.778 -22.598 1.00 0.00 H new ATOM 0 HG2 ARG A 23 33.745 -31.305 -23.177 1.00 0.00 H new ATOM 0 HG3 ARG A 23 34.615 -32.257 -24.364 1.00 0.00 H new ATOM 0 HD2 ARG A 23 34.276 -33.818 -21.923 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.723 -33.191 -22.439 1.00 0.00 H new ATOM 0 HE ARG A 23 34.055 -34.195 -24.768 1.00 0.00 H new ATOM 0 HH11 ARG A 23 32.661 -35.387 -21.733 1.00 0.00 H new ATOM 0 HH12 ARG A 23 32.263 -36.974 -22.398 1.00 0.00 H new ATOM 0 HH21 ARG A 23 33.542 -36.248 -25.630 1.00 0.00 H new ATOM 0 HH22 ARG A 23 32.763 -37.463 -24.611 1.00 0.00 H new ATOM 368 N ASP A 24 37.411 -31.147 -19.732 1.00 0.00 N ATOM 369 CA ASP A 24 38.538 -31.513 -18.892 1.00 0.00 C ATOM 370 C ASP A 24 38.398 -30.827 -17.532 1.00 0.00 C ATOM 371 O ASP A 24 39.396 -30.488 -16.897 1.00 0.00 O ATOM 372 CB ASP A 24 39.859 -31.058 -19.516 1.00 0.00 C ATOM 373 CG ASP A 24 39.839 -29.655 -20.124 1.00 0.00 C ATOM 374 OD1 ASP A 24 40.153 -28.706 -19.373 1.00 0.00 O ATOM 375 OD2 ASP A 24 39.510 -29.562 -21.326 1.00 0.00 O ATOM 0 H ASP A 24 37.314 -30.146 -19.904 1.00 0.00 H new ATOM 0 HA ASP A 24 38.543 -32.598 -18.787 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.636 -31.095 -18.752 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.141 -31.770 -20.292 1.00 0.00 H new ATOM 380 N GLN A 25 37.151 -30.645 -17.122 1.00 0.00 N ATOM 381 CA GLN A 25 36.866 -30.006 -15.849 1.00 0.00 C ATOM 382 C GLN A 25 36.088 -30.958 -14.939 1.00 0.00 C ATOM 383 O GLN A 25 35.753 -32.072 -15.343 1.00 0.00 O ATOM 384 CB GLN A 25 36.105 -28.695 -16.051 1.00 0.00 C ATOM 385 CG GLN A 25 37.025 -27.489 -15.848 1.00 0.00 C ATOM 386 CD GLN A 25 36.233 -26.181 -15.898 1.00 0.00 C ATOM 387 OE1 GLN A 25 36.441 -25.331 -16.749 1.00 0.00 O ATOM 388 NE2 GLN A 25 35.317 -26.067 -14.941 1.00 0.00 N ATOM 0 H GLN A 25 36.326 -30.929 -17.650 1.00 0.00 H new ATOM 0 HA GLN A 25 37.813 -29.766 -15.366 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.680 -28.668 -17.055 1.00 0.00 H new ATOM 0 HB3 GLN A 25 35.271 -28.643 -15.351 1.00 0.00 H new ATOM 0 HG2 GLN A 25 37.535 -27.573 -14.888 1.00 0.00 H new ATOM 0 HG3 GLN A 25 37.796 -27.481 -16.619 1.00 0.00 H new ATOM 0 HE21 GLN A 25 35.195 -26.817 -14.260 1.00 0.00 H new ATOM 0 HE22 GLN A 25 34.736 -25.230 -14.888 1.00 0.00 H new ATOM 397 N CYS A 26 35.822 -30.487 -13.731 1.00 0.00 N ATOM 398 CA CYS A 26 35.089 -31.283 -12.760 1.00 0.00 C ATOM 399 C CYS A 26 33.700 -30.666 -12.586 1.00 0.00 C ATOM 400 O CYS A 26 33.572 -29.456 -12.406 1.00 0.00 O ATOM 401 CB CYS A 26 35.839 -31.386 -11.431 1.00 0.00 C ATOM 402 SG CYS A 26 34.851 -32.349 -10.229 1.00 0.00 S ATOM 0 H CYS A 26 36.101 -29.563 -13.401 1.00 0.00 H new ATOM 0 HA CYS A 26 34.989 -32.305 -13.124 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.806 -31.864 -11.586 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.036 -30.389 -11.037 1.00 0.00 H new ATOM 0 HG CYS A 26 35.647 -33.043 -9.471 1.00 0.00 H new ATOM 407 N ALA A 27 32.694 -31.527 -12.645 1.00 0.00 N ATOM 408 CA ALA A 27 31.319 -31.082 -12.495 1.00 0.00 C ATOM 409 C ALA A 27 30.864 -31.318 -11.053 1.00 0.00 C ATOM 410 O ALA A 27 29.702 -31.635 -10.808 1.00 0.00 O ATOM 411 CB ALA A 27 30.434 -31.808 -13.511 1.00 0.00 C ATOM 0 H ALA A 27 32.804 -32.530 -12.795 1.00 0.00 H new ATOM 0 HA ALA A 27 31.238 -30.014 -12.695 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.402 -31.474 -13.399 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.780 -31.584 -14.520 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.489 -32.883 -13.339 1.00 0.00 H new ATOM 417 N TYR A 28 31.807 -31.154 -10.136 1.00 0.00 N ATOM 418 CA TYR A 28 31.519 -31.344 -8.725 1.00 0.00 C ATOM 419 C TYR A 28 32.050 -30.175 -7.894 1.00 0.00 C ATOM 420 O TYR A 28 31.277 -29.460 -7.257 1.00 0.00 O ATOM 421 CB TYR A 28 32.253 -32.622 -8.313 1.00 0.00 C ATOM 422 CG TYR A 28 31.662 -33.311 -7.082 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.459 -33.981 -7.176 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.331 -33.263 -5.876 1.00 0.00 C ATOM 425 CE1 TYR A 28 29.902 -34.630 -6.018 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.775 -33.911 -4.717 1.00 0.00 C ATOM 427 CZ TYR A 28 30.587 -34.562 -4.845 1.00 0.00 C ATOM 428 OH TYR A 28 30.061 -35.175 -3.751 1.00 0.00 O ATOM 0 H TYR A 28 32.771 -30.892 -10.343 1.00 0.00 H new ATOM 0 HA TYR A 28 30.444 -31.407 -8.558 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.240 -33.321 -9.149 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.297 -32.381 -8.115 1.00 0.00 H new ATOM 0 HD1 TYR A 28 29.935 -34.018 -8.120 1.00 0.00 H new ATOM 0 HD2 TYR A 28 33.272 -32.739 -5.802 1.00 0.00 H new ATOM 0 HE1 TYR A 28 28.962 -35.159 -6.079 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.289 -33.881 -3.768 1.00 0.00 H new ATOM 0 HH TYR A 28 30.658 -35.045 -2.985 1.00 0.00 H new ATOM 438 N CYS A 29 33.364 -30.017 -7.926 1.00 0.00 N ATOM 439 CA CYS A 29 34.008 -28.946 -7.183 1.00 0.00 C ATOM 440 C CYS A 29 34.156 -27.739 -8.112 1.00 0.00 C ATOM 441 O CYS A 29 34.195 -26.598 -7.653 1.00 0.00 O ATOM 442 CB CYS A 29 35.352 -29.388 -6.603 1.00 0.00 C ATOM 443 SG CYS A 29 36.466 -29.933 -7.949 1.00 0.00 S ATOM 0 H CYS A 29 34.001 -30.612 -8.455 1.00 0.00 H new ATOM 0 HA CYS A 29 33.391 -28.672 -6.327 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.808 -28.565 -6.053 1.00 0.00 H new ATOM 0 HB3 CYS A 29 35.201 -30.201 -5.893 1.00 0.00 H new ATOM 0 HG CYS A 29 35.864 -30.827 -8.676 1.00 0.00 H new ATOM 448 N LYS A 30 34.237 -28.032 -9.402 1.00 0.00 N ATOM 449 CA LYS A 30 34.380 -26.985 -10.399 1.00 0.00 C ATOM 450 C LYS A 30 35.865 -26.774 -10.701 1.00 0.00 C ATOM 451 O LYS A 30 36.272 -25.685 -11.102 1.00 0.00 O ATOM 452 CB LYS A 30 33.658 -25.713 -9.949 1.00 0.00 C ATOM 453 CG LYS A 30 32.303 -26.046 -9.320 1.00 0.00 C ATOM 454 CD LYS A 30 31.163 -25.369 -10.084 1.00 0.00 C ATOM 455 CE LYS A 30 30.382 -26.386 -10.917 1.00 0.00 C ATOM 456 NZ LYS A 30 29.619 -25.703 -11.987 1.00 0.00 N ATOM 0 H LYS A 30 34.206 -28.979 -9.779 1.00 0.00 H new ATOM 0 HA LYS A 30 33.902 -27.281 -11.333 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.275 -25.175 -9.229 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.514 -25.051 -10.803 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.154 -27.126 -9.319 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.291 -25.722 -8.279 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.491 -24.877 -9.381 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.567 -24.594 -10.735 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.069 -27.109 -11.357 1.00 0.00 H new ATOM 0 HE3 LYS A 30 29.700 -26.944 -10.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 29.094 -26.408 -12.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 28.950 -25.030 -11.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 30.276 -25.191 -12.609 1.00 0.00 H new ATOM 470 N GLU A 31 36.634 -27.834 -10.496 1.00 0.00 N ATOM 471 CA GLU A 31 38.065 -27.779 -10.741 1.00 0.00 C ATOM 472 C GLU A 31 38.369 -28.141 -12.197 1.00 0.00 C ATOM 473 O GLU A 31 37.482 -28.580 -12.928 1.00 0.00 O ATOM 474 CB GLU A 31 38.821 -28.696 -9.779 1.00 0.00 C ATOM 475 CG GLU A 31 40.309 -28.339 -9.736 1.00 0.00 C ATOM 476 CD GLU A 31 41.128 -29.294 -10.607 1.00 0.00 C ATOM 477 OE1 GLU A 31 40.576 -30.360 -10.954 1.00 0.00 O ATOM 478 OE2 GLU A 31 42.288 -28.936 -10.906 1.00 0.00 O ATOM 0 H GLU A 31 36.293 -28.736 -10.163 1.00 0.00 H new ATOM 0 HA GLU A 31 38.406 -26.759 -10.562 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.394 -28.612 -8.780 1.00 0.00 H new ATOM 0 HB3 GLU A 31 38.701 -29.734 -10.090 1.00 0.00 H new ATOM 0 HG2 GLU A 31 40.451 -27.315 -10.081 1.00 0.00 H new ATOM 0 HG3 GLU A 31 40.667 -28.382 -8.707 1.00 0.00 H new ATOM 485 N LYS A 32 39.623 -27.944 -12.572 1.00 0.00 N ATOM 486 CA LYS A 32 40.055 -28.244 -13.928 1.00 0.00 C ATOM 487 C LYS A 32 41.263 -29.183 -13.878 1.00 0.00 C ATOM 488 O LYS A 32 42.291 -28.846 -13.292 1.00 0.00 O ATOM 489 CB LYS A 32 40.312 -26.953 -14.706 1.00 0.00 C ATOM 490 CG LYS A 32 41.516 -26.200 -14.139 1.00 0.00 C ATOM 491 CD LYS A 32 41.536 -24.750 -14.626 1.00 0.00 C ATOM 492 CE LYS A 32 40.803 -23.832 -13.648 1.00 0.00 C ATOM 493 NZ LYS A 32 39.610 -23.237 -14.290 1.00 0.00 N ATOM 0 H LYS A 32 40.355 -27.580 -11.962 1.00 0.00 H new ATOM 0 HA LYS A 32 39.268 -28.765 -14.472 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.487 -27.186 -15.756 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.428 -26.317 -14.663 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.482 -26.221 -13.050 1.00 0.00 H new ATOM 0 HG3 LYS A 32 42.437 -26.701 -14.439 1.00 0.00 H new ATOM 0 HD2 LYS A 32 42.567 -24.416 -14.741 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.069 -24.687 -15.609 1.00 0.00 H new ATOM 0 HE2 LYS A 32 40.504 -24.396 -12.765 1.00 0.00 H new ATOM 0 HE3 LYS A 32 41.473 -23.042 -13.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.124 -22.616 -13.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 39.903 -22.682 -15.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 38.964 -23.994 -14.591 1.00 0.00 H new ATOM 507 N GLY A 33 41.098 -30.340 -14.500 1.00 0.00 N ATOM 508 CA GLY A 33 42.161 -31.329 -14.533 1.00 0.00 C ATOM 509 C GLY A 33 41.619 -32.729 -14.237 1.00 0.00 C ATOM 510 O GLY A 33 41.871 -33.669 -14.988 1.00 0.00 O ATOM 0 H GLY A 33 40.244 -30.615 -14.985 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.640 -31.320 -15.512 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.926 -31.070 -13.802 1.00 0.00 H new ATOM 514 N HIS A 34 40.882 -32.823 -13.139 1.00 0.00 N ATOM 515 CA HIS A 34 40.302 -34.092 -12.734 1.00 0.00 C ATOM 516 C HIS A 34 38.803 -34.092 -13.043 1.00 0.00 C ATOM 517 O HIS A 34 38.189 -33.033 -13.162 1.00 0.00 O ATOM 518 CB HIS A 34 40.603 -34.382 -11.263 1.00 0.00 C ATOM 519 CG HIS A 34 39.777 -33.568 -10.294 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.273 -32.458 -9.634 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.485 -33.716 -9.883 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.314 -31.968 -8.862 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.207 -32.749 -9.017 1.00 0.00 N ATOM 0 H HIS A 34 40.674 -32.041 -12.518 1.00 0.00 H new ATOM 0 HA HIS A 34 40.756 -34.902 -13.304 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.432 -35.441 -11.070 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.659 -34.190 -11.074 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.216 -32.081 -9.726 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.804 -34.489 -10.207 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.395 -31.102 -8.222 1.00 0.00 H new ATOM 531 N TRP A 35 38.257 -35.293 -13.166 1.00 0.00 N ATOM 532 CA TRP A 35 36.843 -35.446 -13.459 1.00 0.00 C ATOM 533 C TRP A 35 36.104 -35.650 -12.134 1.00 0.00 C ATOM 534 O TRP A 35 36.707 -36.046 -11.138 1.00 0.00 O ATOM 535 CB TRP A 35 36.609 -36.584 -14.455 1.00 0.00 C ATOM 536 CG TRP A 35 36.620 -36.140 -15.919 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.379 -35.194 -16.489 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.801 -36.668 -16.984 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.110 -35.074 -17.837 1.00 0.00 N ATOM 540 CE2 TRP A 35 36.119 -35.999 -18.148 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.822 -37.677 -16.964 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.506 -36.265 -19.378 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.218 -37.932 -18.201 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.528 -37.266 -19.381 1.00 0.00 C ATOM 0 H TRP A 35 38.769 -36.170 -13.068 1.00 0.00 H new ATOM 0 HA TRP A 35 36.451 -34.551 -13.942 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.377 -37.344 -14.310 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.650 -37.054 -14.236 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.109 -34.600 -15.960 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.556 -34.426 -18.486 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.557 -38.213 -16.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.773 -35.727 -20.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.459 -38.699 -18.241 1.00 0.00 H new ATOM 0 HH2 TRP A 35 34.016 -37.520 -20.297 1.00 0.00 H new ATOM 555 N ALA A 36 34.810 -35.369 -12.166 1.00 0.00 N ATOM 556 CA ALA A 36 33.983 -35.517 -10.980 1.00 0.00 C ATOM 557 C ALA A 36 34.054 -36.965 -10.491 1.00 0.00 C ATOM 558 O ALA A 36 34.030 -37.221 -9.288 1.00 0.00 O ATOM 559 CB ALA A 36 32.552 -35.078 -11.297 1.00 0.00 C ATOM 0 H ALA A 36 34.314 -35.040 -12.994 1.00 0.00 H new ATOM 0 HA ALA A 36 34.349 -34.879 -10.175 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.932 -35.189 -10.408 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.553 -34.034 -11.611 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.151 -35.698 -12.099 1.00 0.00 H new ATOM 565 N LYS A 37 34.141 -37.876 -11.450 1.00 0.00 N ATOM 566 CA LYS A 37 34.215 -39.292 -11.132 1.00 0.00 C ATOM 567 C LYS A 37 35.486 -39.564 -10.325 1.00 0.00 C ATOM 568 O LYS A 37 35.640 -40.636 -9.745 1.00 0.00 O ATOM 569 CB LYS A 37 34.103 -40.133 -12.405 1.00 0.00 C ATOM 570 CG LYS A 37 32.645 -40.489 -12.701 1.00 0.00 C ATOM 571 CD LYS A 37 31.940 -39.345 -13.434 1.00 0.00 C ATOM 572 CE LYS A 37 30.601 -39.014 -12.771 1.00 0.00 C ATOM 573 NZ LYS A 37 29.634 -40.116 -12.976 1.00 0.00 N ATOM 0 H LYS A 37 34.162 -37.661 -12.447 1.00 0.00 H new ATOM 0 HA LYS A 37 33.372 -39.587 -10.507 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.525 -39.583 -13.246 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.689 -41.046 -12.295 1.00 0.00 H new ATOM 0 HG2 LYS A 37 32.604 -41.394 -13.307 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.123 -40.705 -11.769 1.00 0.00 H new ATOM 0 HD2 LYS A 37 32.578 -38.461 -13.436 1.00 0.00 H new ATOM 0 HD3 LYS A 37 31.776 -39.622 -14.476 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.749 -38.846 -11.704 1.00 0.00 H new ATOM 0 HE3 LYS A 37 30.201 -38.089 -13.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 28.731 -39.875 -12.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 29.480 -40.258 -13.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 30.011 -40.991 -12.558 1.00 0.00 H new ATOM 587 N ASP A 38 36.365 -38.571 -10.315 1.00 0.00 N ATOM 588 CA ASP A 38 37.618 -38.689 -9.589 1.00 0.00 C ATOM 589 C ASP A 38 37.862 -37.407 -8.789 1.00 0.00 C ATOM 590 O ASP A 38 39.001 -36.967 -8.650 1.00 0.00 O ATOM 591 CB ASP A 38 38.794 -38.879 -10.548 1.00 0.00 C ATOM 592 CG ASP A 38 39.792 -39.965 -10.142 1.00 0.00 C ATOM 593 OD1 ASP A 38 39.890 -40.218 -8.922 1.00 0.00 O ATOM 594 OD2 ASP A 38 40.433 -40.520 -11.061 1.00 0.00 O ATOM 0 H ASP A 38 36.234 -37.682 -10.798 1.00 0.00 H new ATOM 0 HA ASP A 38 37.546 -39.555 -8.931 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.402 -39.119 -11.536 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.327 -37.932 -10.637 1.00 0.00 H new ATOM 599 N CYS A 39 36.772 -36.846 -8.285 1.00 0.00 N ATOM 600 CA CYS A 39 36.853 -35.625 -7.503 1.00 0.00 C ATOM 601 C CYS A 39 37.429 -35.971 -6.129 1.00 0.00 C ATOM 602 O CYS A 39 36.984 -36.922 -5.487 1.00 0.00 O ATOM 603 CB CYS A 39 35.494 -34.931 -7.394 1.00 0.00 C ATOM 604 SG CYS A 39 35.686 -33.299 -6.591 1.00 0.00 S ATOM 0 H CYS A 39 35.829 -37.215 -8.403 1.00 0.00 H new ATOM 0 HA CYS A 39 37.511 -34.914 -8.003 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.059 -34.808 -8.386 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.806 -35.550 -6.818 1.00 0.00 H new ATOM 0 HG CYS A 39 35.964 -32.403 -7.491 1.00 0.00 H new ATOM 609 N PRO A 40 38.437 -35.160 -5.707 1.00 0.00 N ATOM 610 CA PRO A 40 39.078 -35.372 -4.421 1.00 0.00 C ATOM 611 C PRO A 40 38.177 -34.906 -3.275 1.00 0.00 C ATOM 612 O PRO A 40 38.557 -34.989 -2.109 1.00 0.00 O ATOM 613 CB PRO A 40 40.384 -34.599 -4.500 1.00 0.00 C ATOM 614 CG PRO A 40 40.215 -33.610 -5.642 1.00 0.00 C ATOM 615 CD PRO A 40 38.989 -34.026 -6.440 1.00 0.00 C ATOM 0 HA PRO A 40 39.265 -36.426 -4.214 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.589 -34.082 -3.563 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.224 -35.269 -4.685 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.094 -32.598 -5.256 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.101 -33.605 -6.277 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.268 -33.212 -6.511 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.256 -34.305 -7.459 1.00 0.00 H new