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 152:sc= 0.0166 USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -2.1! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -9.78! C(o=-12!,f=-9.9!) USER MOD Set 1.4: A 39 CYS SG : rot 71:sc= -0.154 USER MOD Single : A 25 GLN : amide:sc= -1.09 K(o=-1.1,f=-4!) 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 34.056 -27.670 -19.212 1.00 0.00 N ATOM 333 CA ASP A 22 35.283 -28.123 -19.845 1.00 0.00 C ATOM 334 C ASP A 22 35.305 -29.653 -19.869 1.00 0.00 C ATOM 335 O ASP A 22 35.022 -30.297 -18.860 1.00 0.00 O ATOM 336 CB ASP A 22 36.512 -27.646 -19.066 1.00 0.00 C ATOM 337 CG ASP A 22 37.423 -26.681 -19.826 1.00 0.00 C ATOM 338 OD1 ASP A 22 38.272 -26.054 -19.156 1.00 0.00 O ATOM 339 OD2 ASP A 22 37.251 -26.590 -21.062 1.00 0.00 O ATOM 0 HA ASP A 22 35.313 -27.714 -20.855 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.177 -27.160 -18.150 1.00 0.00 H new ATOM 0 HB3 ASP A 22 37.097 -28.517 -18.770 1.00 0.00 H new ATOM 344 N ARG A 23 35.642 -30.189 -21.032 1.00 0.00 N ATOM 345 CA ARG A 23 35.703 -31.632 -21.202 1.00 0.00 C ATOM 346 C ARG A 23 36.775 -32.228 -20.287 1.00 0.00 C ATOM 347 O ARG A 23 36.845 -33.444 -20.118 1.00 0.00 O ATOM 348 CB ARG A 23 36.017 -32.002 -22.653 1.00 0.00 C ATOM 349 CG ARG A 23 35.533 -33.418 -22.973 1.00 0.00 C ATOM 350 CD ARG A 23 34.058 -33.590 -22.606 1.00 0.00 C ATOM 351 NE ARG A 23 33.353 -34.326 -23.679 1.00 0.00 N ATOM 352 CZ ARG A 23 32.171 -34.937 -23.518 1.00 0.00 C ATOM 353 NH1 ARG A 23 31.555 -34.904 -22.328 1.00 0.00 N ATOM 354 NH2 ARG A 23 31.604 -35.582 -24.548 1.00 0.00 N ATOM 0 H ARG A 23 35.876 -29.651 -21.866 1.00 0.00 H new ATOM 0 HA ARG A 23 34.727 -32.040 -20.938 1.00 0.00 H new ATOM 0 HB2 ARG A 23 35.539 -31.290 -23.326 1.00 0.00 H new ATOM 0 HB3 ARG A 23 37.091 -31.933 -22.826 1.00 0.00 H new ATOM 0 HG2 ARG A 23 35.673 -33.623 -24.034 1.00 0.00 H new ATOM 0 HG3 ARG A 23 36.134 -34.144 -22.426 1.00 0.00 H new ATOM 0 HD2 ARG A 23 33.970 -34.131 -21.664 1.00 0.00 H new ATOM 0 HD3 ARG A 23 33.595 -32.614 -22.458 1.00 0.00 H new ATOM 0 HE ARG A 23 33.794 -34.371 -24.598 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.986 -34.414 -21.544 1.00 0.00 H new ATOM 0 HH12 ARG A 23 30.655 -35.369 -22.206 1.00 0.00 H new ATOM 0 HH21 ARG A 23 32.072 -35.608 -25.454 1.00 0.00 H new ATOM 0 HH22 ARG A 23 30.704 -36.047 -24.426 1.00 0.00 H new ATOM 368 N ASP A 24 37.582 -31.344 -19.720 1.00 0.00 N ATOM 369 CA ASP A 24 38.647 -31.768 -18.825 1.00 0.00 C ATOM 370 C ASP A 24 38.497 -31.048 -17.484 1.00 0.00 C ATOM 371 O ASP A 24 39.491 -30.746 -16.824 1.00 0.00 O ATOM 372 CB ASP A 24 40.021 -31.418 -19.401 1.00 0.00 C ATOM 373 CG ASP A 24 40.242 -29.931 -19.685 1.00 0.00 C ATOM 374 OD1 ASP A 24 39.581 -29.117 -19.005 1.00 0.00 O ATOM 375 OD2 ASP A 24 41.068 -29.641 -20.579 1.00 0.00 O ATOM 0 H ASP A 24 37.521 -30.336 -19.862 1.00 0.00 H new ATOM 0 HA ASP A 24 38.574 -32.848 -18.700 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.788 -31.758 -18.705 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.163 -31.975 -20.327 1.00 0.00 H new ATOM 380 N GLN A 25 37.249 -30.795 -17.119 1.00 0.00 N ATOM 381 CA GLN A 25 36.958 -30.116 -15.869 1.00 0.00 C ATOM 382 C GLN A 25 36.179 -31.042 -14.931 1.00 0.00 C ATOM 383 O GLN A 25 35.972 -32.214 -15.242 1.00 0.00 O ATOM 384 CB GLN A 25 36.189 -28.816 -16.116 1.00 0.00 C ATOM 385 CG GLN A 25 37.106 -27.600 -15.961 1.00 0.00 C ATOM 386 CD GLN A 25 36.295 -26.337 -15.665 1.00 0.00 C ATOM 387 OE1 GLN A 25 35.803 -25.662 -16.553 1.00 0.00 O ATOM 388 NE2 GLN A 25 36.185 -26.058 -14.369 1.00 0.00 N ATOM 0 H GLN A 25 36.427 -31.048 -17.668 1.00 0.00 H new ATOM 0 HA GLN A 25 37.903 -29.856 -15.392 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.760 -28.827 -17.118 1.00 0.00 H new ATOM 0 HB3 GLN A 25 35.358 -28.742 -15.414 1.00 0.00 H new ATOM 0 HG2 GLN A 25 37.818 -27.777 -15.155 1.00 0.00 H new ATOM 0 HG3 GLN A 25 37.686 -27.459 -16.873 1.00 0.00 H new ATOM 0 HE21 GLN A 25 36.623 -26.667 -13.677 1.00 0.00 H new ATOM 0 HE22 GLN A 25 35.663 -25.235 -14.067 1.00 0.00 H new ATOM 397 N CYS A 26 35.770 -30.481 -13.803 1.00 0.00 N ATOM 398 CA CYS A 26 35.019 -31.242 -12.818 1.00 0.00 C ATOM 399 C CYS A 26 33.614 -30.645 -12.719 1.00 0.00 C ATOM 400 O CYS A 26 33.438 -29.437 -12.859 1.00 0.00 O ATOM 401 CB CYS A 26 35.726 -31.265 -11.462 1.00 0.00 C ATOM 402 SG CYS A 26 34.724 -32.199 -10.249 1.00 0.00 S ATOM 0 H CYS A 26 35.944 -29.509 -13.549 1.00 0.00 H new ATOM 0 HA CYS A 26 34.949 -32.283 -13.135 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.710 -31.724 -11.563 1.00 0.00 H new ATOM 0 HB3 CYS A 26 35.884 -30.246 -11.108 1.00 0.00 H new ATOM 0 HG CYS A 26 35.505 -32.719 -9.350 1.00 0.00 H new ATOM 407 N ALA A 27 32.649 -31.521 -12.479 1.00 0.00 N ATOM 408 CA ALA A 27 31.265 -31.096 -12.360 1.00 0.00 C ATOM 409 C ALA A 27 30.790 -31.320 -10.922 1.00 0.00 C ATOM 410 O ALA A 27 29.666 -31.766 -10.700 1.00 0.00 O ATOM 411 CB ALA A 27 30.410 -31.849 -13.381 1.00 0.00 C ATOM 0 H ALA A 27 32.799 -32.523 -12.364 1.00 0.00 H new ATOM 0 HA ALA A 27 31.169 -30.032 -12.577 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.372 -31.530 -13.292 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.771 -31.634 -14.387 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.478 -32.920 -13.193 1.00 0.00 H new ATOM 417 N TYR A 28 31.669 -30.999 -9.985 1.00 0.00 N ATOM 418 CA TYR A 28 31.353 -31.159 -8.576 1.00 0.00 C ATOM 419 C TYR A 28 31.946 -30.017 -7.749 1.00 0.00 C ATOM 420 O TYR A 28 31.223 -29.327 -7.029 1.00 0.00 O ATOM 421 CB TYR A 28 32.003 -32.476 -8.145 1.00 0.00 C ATOM 422 CG TYR A 28 31.219 -33.236 -7.076 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.199 -34.091 -7.445 1.00 0.00 C ATOM 424 CD2 TYR A 28 31.529 -33.068 -5.741 1.00 0.00 C ATOM 425 CE1 TYR A 28 29.459 -34.807 -6.437 1.00 0.00 C ATOM 426 CE2 TYR A 28 30.790 -33.784 -4.734 1.00 0.00 C ATOM 427 CZ TYR A 28 29.792 -34.618 -5.131 1.00 0.00 C ATOM 428 OH TYR A 28 29.094 -35.294 -4.180 1.00 0.00 O ATOM 0 H TYR A 28 32.600 -30.629 -10.174 1.00 0.00 H new ATOM 0 HA TYR A 28 30.274 -31.155 -8.421 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.118 -33.116 -9.020 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.004 -32.269 -7.768 1.00 0.00 H new ATOM 0 HD1 TYR A 28 29.956 -34.223 -8.489 1.00 0.00 H new ATOM 0 HD2 TYR A 28 32.326 -32.399 -5.452 1.00 0.00 H new ATOM 0 HE1 TYR A 28 28.659 -35.478 -6.712 1.00 0.00 H new ATOM 0 HE2 TYR A 28 31.023 -33.661 -3.687 1.00 0.00 H new ATOM 0 HH TYR A 28 29.441 -35.063 -3.293 1.00 0.00 H new ATOM 438 N CYS A 29 33.254 -29.852 -7.877 1.00 0.00 N ATOM 439 CA CYS A 29 33.950 -28.804 -7.150 1.00 0.00 C ATOM 440 C CYS A 29 34.191 -27.634 -8.106 1.00 0.00 C ATOM 441 O CYS A 29 34.346 -26.494 -7.670 1.00 0.00 O ATOM 442 CB CYS A 29 35.255 -29.315 -6.534 1.00 0.00 C ATOM 443 SG CYS A 29 36.409 -29.835 -7.856 1.00 0.00 S ATOM 0 H CYS A 29 33.850 -30.426 -8.473 1.00 0.00 H new ATOM 0 HA CYS A 29 33.336 -28.468 -6.314 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.712 -28.532 -5.928 1.00 0.00 H new ATOM 0 HB3 CYS A 29 35.049 -30.154 -5.869 1.00 0.00 H new ATOM 0 HG CYS A 29 35.808 -30.667 -8.654 1.00 0.00 H new ATOM 448 N LYS A 30 34.214 -27.956 -9.391 1.00 0.00 N ATOM 449 CA LYS A 30 34.433 -26.945 -10.411 1.00 0.00 C ATOM 450 C LYS A 30 35.932 -26.822 -10.689 1.00 0.00 C ATOM 451 O LYS A 30 36.403 -25.773 -11.127 1.00 0.00 O ATOM 452 CB LYS A 30 33.772 -25.625 -10.009 1.00 0.00 C ATOM 453 CG LYS A 30 32.415 -25.871 -9.346 1.00 0.00 C ATOM 454 CD LYS A 30 31.306 -25.098 -10.064 1.00 0.00 C ATOM 455 CE LYS A 30 30.930 -25.777 -11.383 1.00 0.00 C ATOM 456 NZ LYS A 30 31.062 -24.827 -12.510 1.00 0.00 N ATOM 0 H LYS A 30 34.085 -28.902 -9.749 1.00 0.00 H new ATOM 0 HA LYS A 30 33.958 -27.240 -11.347 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.423 -25.082 -9.323 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.642 -24.996 -10.890 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.188 -26.937 -9.359 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.457 -25.567 -8.300 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.428 -25.033 -9.421 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.636 -24.077 -10.257 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.573 -26.641 -11.551 1.00 0.00 H new ATOM 0 HE3 LYS A 30 29.906 -26.147 -11.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 30.803 -25.303 -13.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 30.430 -24.015 -12.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 32.045 -24.494 -12.570 1.00 0.00 H new ATOM 470 N GLU A 31 36.641 -27.909 -10.423 1.00 0.00 N ATOM 471 CA GLU A 31 38.078 -27.936 -10.638 1.00 0.00 C ATOM 472 C GLU A 31 38.390 -28.281 -12.096 1.00 0.00 C ATOM 473 O GLU A 31 37.513 -28.728 -12.832 1.00 0.00 O ATOM 474 CB GLU A 31 38.757 -28.922 -9.685 1.00 0.00 C ATOM 475 CG GLU A 31 40.273 -28.927 -9.889 1.00 0.00 C ATOM 476 CD GLU A 31 40.979 -29.649 -8.739 1.00 0.00 C ATOM 477 OE1 GLU A 31 40.543 -29.443 -7.586 1.00 0.00 O ATOM 478 OE2 GLU A 31 41.939 -30.391 -9.039 1.00 0.00 O ATOM 0 H GLU A 31 36.247 -28.777 -10.061 1.00 0.00 H new ATOM 0 HA GLU A 31 38.476 -26.944 -10.426 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.526 -28.654 -8.654 1.00 0.00 H new ATOM 0 HB3 GLU A 31 38.361 -29.924 -9.850 1.00 0.00 H new ATOM 0 HG2 GLU A 31 40.515 -29.416 -10.833 1.00 0.00 H new ATOM 0 HG3 GLU A 31 40.638 -27.902 -9.958 1.00 0.00 H new ATOM 485 N LYS A 32 39.642 -28.060 -12.468 1.00 0.00 N ATOM 486 CA LYS A 32 40.080 -28.342 -13.824 1.00 0.00 C ATOM 487 C LYS A 32 41.303 -29.262 -13.780 1.00 0.00 C ATOM 488 O LYS A 32 42.326 -28.912 -13.193 1.00 0.00 O ATOM 489 CB LYS A 32 40.318 -27.040 -14.592 1.00 0.00 C ATOM 490 CG LYS A 32 41.281 -26.124 -13.833 1.00 0.00 C ATOM 491 CD LYS A 32 42.128 -25.296 -14.802 1.00 0.00 C ATOM 492 CE LYS A 32 43.535 -25.881 -14.936 1.00 0.00 C ATOM 493 NZ LYS A 32 44.479 -25.170 -14.047 1.00 0.00 N ATOM 0 H LYS A 32 40.367 -27.689 -11.854 1.00 0.00 H new ATOM 0 HA LYS A 32 39.301 -28.872 -14.373 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.725 -27.264 -15.578 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.369 -26.527 -14.748 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.717 -25.460 -13.178 1.00 0.00 H new ATOM 0 HG3 LYS A 32 41.932 -26.723 -13.196 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.647 -25.269 -15.780 1.00 0.00 H new ATOM 0 HD3 LYS A 32 42.190 -24.267 -14.449 1.00 0.00 H new ATOM 0 HE2 LYS A 32 43.519 -26.942 -14.686 1.00 0.00 H new ATOM 0 HE3 LYS A 32 43.871 -25.802 -15.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 45.429 -25.580 -14.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 44.506 -24.163 -14.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 44.166 -25.267 -13.060 1.00 0.00 H new ATOM 507 N GLY A 33 41.155 -30.419 -14.408 1.00 0.00 N ATOM 508 CA GLY A 33 42.235 -31.391 -14.448 1.00 0.00 C ATOM 509 C GLY A 33 41.721 -32.794 -14.117 1.00 0.00 C ATOM 510 O GLY A 33 42.166 -33.777 -14.708 1.00 0.00 O ATOM 0 H GLY A 33 40.305 -30.705 -14.893 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.693 -31.391 -15.437 1.00 0.00 H new ATOM 0 HA3 GLY A 33 43.011 -31.107 -13.738 1.00 0.00 H new ATOM 514 N HIS A 34 40.791 -32.843 -13.175 1.00 0.00 N ATOM 515 CA HIS A 34 40.212 -34.109 -12.760 1.00 0.00 C ATOM 516 C HIS A 34 38.720 -34.128 -13.101 1.00 0.00 C ATOM 517 O HIS A 34 38.099 -33.076 -13.238 1.00 0.00 O ATOM 518 CB HIS A 34 40.485 -34.371 -11.277 1.00 0.00 C ATOM 519 CG HIS A 34 39.648 -33.532 -10.342 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.191 -32.574 -9.503 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.301 -33.517 -10.121 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.207 -32.015 -8.813 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.037 -32.601 -9.197 1.00 0.00 N ATOM 0 H HIS A 34 40.424 -32.026 -12.687 1.00 0.00 H new ATOM 0 HA HIS A 34 40.684 -34.925 -13.307 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.303 -35.425 -11.065 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.539 -34.182 -11.073 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.181 -32.338 -9.428 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.573 -34.144 -10.614 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.313 -31.233 -8.076 1.00 0.00 H new ATOM 531 N TRP A 35 38.190 -35.335 -13.225 1.00 0.00 N ATOM 532 CA TRP A 35 36.784 -35.505 -13.548 1.00 0.00 C ATOM 533 C TRP A 35 36.017 -35.683 -12.236 1.00 0.00 C ATOM 534 O TRP A 35 36.616 -35.934 -11.192 1.00 0.00 O ATOM 535 CB TRP A 35 36.581 -36.667 -14.522 1.00 0.00 C ATOM 536 CG TRP A 35 36.597 -36.255 -15.995 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.405 -35.370 -16.595 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.730 -36.750 -17.037 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.124 -35.259 -17.942 1.00 0.00 N ATOM 540 CE2 TRP A 35 36.072 -36.126 -18.218 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.690 -37.695 -16.982 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.425 -36.377 -19.434 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.053 -37.935 -18.205 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.385 -37.315 -19.403 1.00 0.00 C ATOM 0 H TRP A 35 38.709 -36.205 -13.108 1.00 0.00 H new ATOM 0 HA TRP A 35 36.397 -34.625 -14.062 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.362 -37.409 -14.354 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.630 -37.151 -14.301 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.179 -34.813 -16.088 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.600 -34.653 -18.611 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.405 -38.196 -16.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.712 -35.875 -20.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.246 -38.653 -18.218 1.00 0.00 H new ATOM 0 HH2 TRP A 35 33.844 -37.555 -20.306 1.00 0.00 H new ATOM 555 N ALA A 36 34.703 -35.547 -12.333 1.00 0.00 N ATOM 556 CA ALA A 36 33.847 -35.690 -11.167 1.00 0.00 C ATOM 557 C ALA A 36 34.085 -37.060 -10.530 1.00 0.00 C ATOM 558 O ALA A 36 34.181 -37.173 -9.308 1.00 0.00 O ATOM 559 CB ALA A 36 32.387 -35.483 -11.576 1.00 0.00 C ATOM 0 H ALA A 36 34.210 -35.339 -13.201 1.00 0.00 H new ATOM 0 HA ALA A 36 34.087 -34.933 -10.420 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.745 -35.590 -10.701 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.265 -34.484 -11.995 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.109 -36.227 -12.323 1.00 0.00 H new ATOM 565 N LYS A 37 34.175 -38.068 -11.386 1.00 0.00 N ATOM 566 CA LYS A 37 34.400 -39.426 -10.922 1.00 0.00 C ATOM 567 C LYS A 37 35.763 -39.505 -10.232 1.00 0.00 C ATOM 568 O LYS A 37 36.062 -40.485 -9.549 1.00 0.00 O ATOM 569 CB LYS A 37 34.234 -40.420 -12.073 1.00 0.00 C ATOM 570 CG LYS A 37 32.788 -40.448 -12.570 1.00 0.00 C ATOM 571 CD LYS A 37 32.561 -39.397 -13.658 1.00 0.00 C ATOM 572 CE LYS A 37 31.861 -40.007 -14.873 1.00 0.00 C ATOM 573 NZ LYS A 37 30.391 -39.919 -14.723 1.00 0.00 N ATOM 0 H LYS A 37 34.096 -37.971 -12.398 1.00 0.00 H new ATOM 0 HA LYS A 37 33.651 -39.705 -10.181 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.899 -40.147 -12.893 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.528 -41.416 -11.743 1.00 0.00 H new ATOM 0 HG2 LYS A 37 32.553 -41.438 -12.961 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.110 -40.266 -11.736 1.00 0.00 H new ATOM 0 HD2 LYS A 37 31.959 -38.580 -13.259 1.00 0.00 H new ATOM 0 HD3 LYS A 37 33.517 -38.970 -13.961 1.00 0.00 H new ATOM 0 HE2 LYS A 37 32.172 -39.486 -15.779 1.00 0.00 H new ATOM 0 HE3 LYS A 37 32.159 -41.049 -14.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 29.931 -40.338 -15.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 30.098 -40.436 -13.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 30.110 -38.921 -14.637 1.00 0.00 H new ATOM 587 N ASP A 38 36.554 -38.461 -10.434 1.00 0.00 N ATOM 588 CA ASP A 38 37.878 -38.401 -9.840 1.00 0.00 C ATOM 589 C ASP A 38 37.982 -37.151 -8.962 1.00 0.00 C ATOM 590 O ASP A 38 39.081 -36.672 -8.687 1.00 0.00 O ATOM 591 CB ASP A 38 38.962 -38.313 -10.916 1.00 0.00 C ATOM 592 CG ASP A 38 40.172 -39.222 -10.692 1.00 0.00 C ATOM 593 OD1 ASP A 38 40.253 -40.245 -11.406 1.00 0.00 O ATOM 594 OD2 ASP A 38 40.988 -38.875 -9.810 1.00 0.00 O ATOM 0 H ASP A 38 36.303 -37.651 -11.000 1.00 0.00 H new ATOM 0 HA ASP A 38 38.025 -39.308 -9.253 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.516 -38.558 -11.880 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.308 -37.281 -10.978 1.00 0.00 H new ATOM 599 N CYS A 39 36.823 -36.661 -8.547 1.00 0.00 N ATOM 600 CA CYS A 39 36.771 -35.477 -7.707 1.00 0.00 C ATOM 601 C CYS A 39 37.266 -35.856 -6.310 1.00 0.00 C ATOM 602 O CYS A 39 36.680 -36.713 -5.651 1.00 0.00 O ATOM 603 CB CYS A 39 35.365 -34.873 -7.669 1.00 0.00 C ATOM 604 SG CYS A 39 35.394 -33.276 -6.775 1.00 0.00 S ATOM 0 H CYS A 39 35.914 -37.062 -8.777 1.00 0.00 H new ATOM 0 HA CYS A 39 37.418 -34.704 -8.123 1.00 0.00 H new ATOM 0 HB2 CYS A 39 34.997 -34.724 -8.684 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.677 -35.562 -7.178 1.00 0.00 H new ATOM 0 HG CYS A 39 36.004 -32.385 -7.498 1.00 0.00 H new ATOM 609 N PRO A 40 38.370 -35.182 -5.890 1.00 0.00 N ATOM 610 CA PRO A 40 38.952 -35.439 -4.583 1.00 0.00 C ATOM 611 C PRO A 40 38.104 -34.816 -3.473 1.00 0.00 C ATOM 612 O PRO A 40 38.437 -34.930 -2.294 1.00 0.00 O ATOM 613 CB PRO A 40 40.355 -34.861 -4.656 1.00 0.00 C ATOM 614 CG PRO A 40 40.347 -33.895 -5.829 1.00 0.00 C ATOM 615 CD PRO A 40 39.091 -34.160 -6.643 1.00 0.00 C ATOM 0 HA PRO A 40 38.986 -36.501 -4.339 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.615 -34.349 -3.730 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.095 -35.648 -4.803 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.362 -32.864 -5.475 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.236 -34.034 -6.444 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.493 -33.255 -6.755 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.336 -34.507 -7.647 1.00 0.00 H new