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 178:sc= -1.49 USER MOD Set 1.2: A 29 CYS SG : rot -103:sc= -3.47! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -10.9! C(o=-16!,f=-15!) USER MOD Set 1.4: A 39 CYS SG : rot -134:sc= 0.195 USER MOD Single : A 25 GLN : amide:sc= -1.5 K(o=-1.5,f=-2.5!) 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 33.828 -27.682 -19.236 1.00 0.00 N ATOM 333 CA ASP A 22 34.911 -28.184 -20.065 1.00 0.00 C ATOM 334 C ASP A 22 34.956 -29.710 -19.970 1.00 0.00 C ATOM 335 O ASP A 22 34.536 -30.285 -18.966 1.00 0.00 O ATOM 336 CB ASP A 22 36.262 -27.641 -19.595 1.00 0.00 C ATOM 337 CG ASP A 22 37.158 -27.089 -20.705 1.00 0.00 C ATOM 338 OD1 ASP A 22 37.977 -27.882 -21.220 1.00 0.00 O ATOM 339 OD2 ASP A 22 37.006 -25.888 -21.015 1.00 0.00 O ATOM 0 HA ASP A 22 34.729 -27.860 -21.090 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.085 -26.851 -18.865 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.797 -28.438 -19.079 1.00 0.00 H new ATOM 344 N ARG A 23 35.469 -30.323 -21.026 1.00 0.00 N ATOM 345 CA ARG A 23 35.575 -31.771 -21.074 1.00 0.00 C ATOM 346 C ARG A 23 36.604 -32.262 -20.054 1.00 0.00 C ATOM 347 O ARG A 23 36.743 -33.465 -19.837 1.00 0.00 O ATOM 348 CB ARG A 23 35.981 -32.249 -22.470 1.00 0.00 C ATOM 349 CG ARG A 23 34.752 -32.454 -23.357 1.00 0.00 C ATOM 350 CD ARG A 23 33.853 -33.560 -22.801 1.00 0.00 C ATOM 351 NE ARG A 23 33.390 -34.438 -23.899 1.00 0.00 N ATOM 352 CZ ARG A 23 32.354 -35.281 -23.801 1.00 0.00 C ATOM 353 NH1 ARG A 23 31.667 -35.369 -22.654 1.00 0.00 N ATOM 354 NH2 ARG A 23 32.005 -36.040 -24.850 1.00 0.00 N ATOM 0 H ARG A 23 35.816 -29.843 -21.856 1.00 0.00 H new ATOM 0 HA ARG A 23 34.595 -32.183 -20.833 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.648 -31.519 -22.929 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.537 -33.183 -22.391 1.00 0.00 H new ATOM 0 HG2 ARG A 23 34.189 -31.523 -23.426 1.00 0.00 H new ATOM 0 HG3 ARG A 23 35.068 -32.711 -24.368 1.00 0.00 H new ATOM 0 HD2 ARG A 23 34.399 -34.146 -22.062 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.996 -33.121 -22.290 1.00 0.00 H new ATOM 0 HE ARG A 23 33.892 -34.399 -24.786 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.933 -34.794 -21.855 1.00 0.00 H new ATOM 0 HH12 ARG A 23 30.878 -36.011 -22.580 1.00 0.00 H new ATOM 0 HH21 ARG A 23 32.529 -35.975 -25.723 1.00 0.00 H new ATOM 0 HH22 ARG A 23 31.216 -36.682 -24.775 1.00 0.00 H new ATOM 368 N ASP A 24 37.300 -31.307 -19.456 1.00 0.00 N ATOM 369 CA ASP A 24 38.313 -31.626 -18.465 1.00 0.00 C ATOM 370 C ASP A 24 38.065 -30.797 -17.203 1.00 0.00 C ATOM 371 O ASP A 24 38.978 -30.586 -16.405 1.00 0.00 O ATOM 372 CB ASP A 24 39.714 -31.294 -18.982 1.00 0.00 C ATOM 373 CG ASP A 24 40.732 -32.430 -18.868 1.00 0.00 C ATOM 374 OD1 ASP A 24 41.402 -32.696 -19.889 1.00 0.00 O ATOM 375 OD2 ASP A 24 40.817 -33.007 -17.762 1.00 0.00 O ATOM 0 H ASP A 24 37.182 -30.311 -19.639 1.00 0.00 H new ATOM 0 HA ASP A 24 38.252 -32.693 -18.252 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.638 -30.998 -20.028 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.092 -30.431 -18.434 1.00 0.00 H new ATOM 380 N GLN A 25 36.826 -30.349 -17.061 1.00 0.00 N ATOM 381 CA GLN A 25 36.447 -29.547 -15.910 1.00 0.00 C ATOM 382 C GLN A 25 35.523 -30.346 -14.989 1.00 0.00 C ATOM 383 O GLN A 25 34.434 -30.748 -15.393 1.00 0.00 O ATOM 384 CB GLN A 25 35.788 -28.238 -16.347 1.00 0.00 C ATOM 385 CG GLN A 25 36.711 -27.045 -16.085 1.00 0.00 C ATOM 386 CD GLN A 25 36.051 -25.735 -16.518 1.00 0.00 C ATOM 387 OE1 GLN A 25 36.397 -25.138 -17.524 1.00 0.00 O ATOM 388 NE2 GLN A 25 35.082 -25.323 -15.705 1.00 0.00 N ATOM 0 H GLN A 25 36.072 -30.526 -17.724 1.00 0.00 H new ATOM 0 HA GLN A 25 37.350 -29.292 -15.355 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.543 -28.287 -17.408 1.00 0.00 H new ATOM 0 HB3 GLN A 25 34.850 -28.102 -15.809 1.00 0.00 H new ATOM 0 HG2 GLN A 25 36.958 -26.998 -15.024 1.00 0.00 H new ATOM 0 HG3 GLN A 25 37.648 -27.180 -16.625 1.00 0.00 H new ATOM 0 HE21 GLN A 25 34.842 -25.871 -14.879 1.00 0.00 H new ATOM 0 HE22 GLN A 25 34.579 -24.459 -15.908 1.00 0.00 H new ATOM 397 N CYS A 26 35.992 -30.551 -13.766 1.00 0.00 N ATOM 398 CA CYS A 26 35.221 -31.295 -12.784 1.00 0.00 C ATOM 399 C CYS A 26 33.830 -30.664 -12.690 1.00 0.00 C ATOM 400 O CYS A 26 33.699 -29.442 -12.654 1.00 0.00 O ATOM 401 CB CYS A 26 35.923 -31.334 -11.426 1.00 0.00 C ATOM 402 SG CYS A 26 34.907 -32.265 -10.222 1.00 0.00 S ATOM 0 H CYS A 26 36.896 -30.215 -13.433 1.00 0.00 H new ATOM 0 HA CYS A 26 35.128 -32.334 -13.100 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.902 -31.802 -11.527 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.091 -30.319 -11.065 1.00 0.00 H new ATOM 0 HG CYS A 26 35.531 -32.325 -9.083 1.00 0.00 H new ATOM 407 N ALA A 27 32.825 -31.528 -12.651 1.00 0.00 N ATOM 408 CA ALA A 27 31.449 -31.072 -12.561 1.00 0.00 C ATOM 409 C ALA A 27 30.946 -31.262 -11.128 1.00 0.00 C ATOM 410 O ALA A 27 29.768 -31.539 -10.912 1.00 0.00 O ATOM 411 CB ALA A 27 30.594 -31.824 -13.583 1.00 0.00 C ATOM 0 H ALA A 27 32.937 -32.541 -12.680 1.00 0.00 H new ATOM 0 HA ALA A 27 31.380 -30.010 -12.797 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.561 -31.482 -13.516 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.975 -31.633 -14.586 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.636 -32.893 -13.376 1.00 0.00 H new ATOM 417 N TYR A 28 31.865 -31.103 -10.187 1.00 0.00 N ATOM 418 CA TYR A 28 31.530 -31.253 -8.781 1.00 0.00 C ATOM 419 C TYR A 28 32.043 -30.065 -7.965 1.00 0.00 C ATOM 420 O TYR A 28 31.259 -29.342 -7.353 1.00 0.00 O ATOM 421 CB TYR A 28 32.240 -32.524 -8.312 1.00 0.00 C ATOM 422 CG TYR A 28 31.710 -33.079 -6.988 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.590 -33.886 -6.977 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.352 -32.774 -5.806 1.00 0.00 C ATOM 425 CE1 TYR A 28 30.092 -34.409 -5.731 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.854 -33.296 -4.559 1.00 0.00 C ATOM 427 CZ TYR A 28 30.749 -34.089 -4.584 1.00 0.00 C ATOM 428 OH TYR A 28 30.278 -34.582 -3.407 1.00 0.00 O ATOM 0 H TYR A 28 32.841 -30.872 -10.371 1.00 0.00 H new ATOM 0 HA TYR A 28 30.449 -31.304 -8.647 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.139 -33.289 -9.082 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.305 -32.316 -8.207 1.00 0.00 H new ATOM 0 HD1 TYR A 28 30.087 -34.125 -7.903 1.00 0.00 H new ATOM 0 HD2 TYR A 28 33.229 -32.143 -5.815 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.217 -35.041 -5.708 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.346 -33.063 -3.626 1.00 0.00 H new ATOM 0 HH TYR A 28 30.847 -34.272 -2.672 1.00 0.00 H new ATOM 438 N CYS A 29 33.358 -29.900 -7.983 1.00 0.00 N ATOM 439 CA CYS A 29 33.986 -28.812 -7.253 1.00 0.00 C ATOM 440 C CYS A 29 34.308 -27.691 -8.243 1.00 0.00 C ATOM 441 O CYS A 29 34.522 -26.547 -7.843 1.00 0.00 O ATOM 442 CB CYS A 29 35.231 -29.282 -6.498 1.00 0.00 C ATOM 443 SG CYS A 29 36.507 -29.843 -7.683 1.00 0.00 S ATOM 0 H CYS A 29 34.006 -30.502 -8.492 1.00 0.00 H new ATOM 0 HA CYS A 29 33.300 -28.438 -6.493 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.623 -28.470 -5.886 1.00 0.00 H new ATOM 0 HB3 CYS A 29 34.970 -30.095 -5.820 1.00 0.00 H new ATOM 0 HG CYS A 29 36.532 -31.142 -7.711 1.00 0.00 H new ATOM 448 N LYS A 30 34.333 -28.059 -9.515 1.00 0.00 N ATOM 449 CA LYS A 30 34.625 -27.098 -10.565 1.00 0.00 C ATOM 450 C LYS A 30 36.137 -27.040 -10.791 1.00 0.00 C ATOM 451 O LYS A 30 36.651 -26.065 -11.337 1.00 0.00 O ATOM 452 CB LYS A 30 34.000 -25.740 -10.239 1.00 0.00 C ATOM 453 CG LYS A 30 32.623 -25.912 -9.596 1.00 0.00 C ATOM 454 CD LYS A 30 31.567 -25.084 -10.332 1.00 0.00 C ATOM 455 CE LYS A 30 30.734 -25.965 -11.267 1.00 0.00 C ATOM 456 NZ LYS A 30 30.256 -25.181 -12.428 1.00 0.00 N ATOM 0 H LYS A 30 34.156 -29.009 -9.842 1.00 0.00 H new ATOM 0 HA LYS A 30 34.173 -27.413 -11.505 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.654 -25.187 -9.565 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.909 -25.149 -11.150 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.340 -26.965 -9.610 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.665 -25.607 -8.550 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.914 -24.595 -9.609 1.00 0.00 H new ATOM 0 HD3 LYS A 30 32.053 -24.295 -10.906 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.333 -26.808 -11.612 1.00 0.00 H new ATOM 0 HE3 LYS A 30 29.884 -26.379 -10.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 29.693 -25.793 -13.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 29.667 -24.391 -12.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 31.072 -24.807 -12.954 1.00 0.00 H new ATOM 470 N GLU A 31 36.808 -28.098 -10.361 1.00 0.00 N ATOM 471 CA GLU A 31 38.251 -28.180 -10.510 1.00 0.00 C ATOM 472 C GLU A 31 38.613 -28.693 -11.904 1.00 0.00 C ATOM 473 O GLU A 31 38.176 -29.770 -12.308 1.00 0.00 O ATOM 474 CB GLU A 31 38.865 -29.067 -9.423 1.00 0.00 C ATOM 475 CG GLU A 31 40.377 -29.201 -9.615 1.00 0.00 C ATOM 476 CD GLU A 31 41.135 -28.565 -8.448 1.00 0.00 C ATOM 477 OE1 GLU A 31 41.547 -29.334 -7.552 1.00 0.00 O ATOM 478 OE2 GLU A 31 41.287 -27.325 -8.478 1.00 0.00 O ATOM 0 H GLU A 31 36.379 -28.906 -9.909 1.00 0.00 H new ATOM 0 HA GLU A 31 38.666 -27.179 -10.394 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.656 -28.643 -8.441 1.00 0.00 H new ATOM 0 HB3 GLU A 31 38.402 -30.054 -9.449 1.00 0.00 H new ATOM 0 HG2 GLU A 31 40.645 -30.254 -9.697 1.00 0.00 H new ATOM 0 HG3 GLU A 31 40.673 -28.723 -10.549 1.00 0.00 H new ATOM 485 N LYS A 32 39.410 -27.898 -12.604 1.00 0.00 N ATOM 486 CA LYS A 32 39.835 -28.257 -13.946 1.00 0.00 C ATOM 487 C LYS A 32 41.091 -29.127 -13.862 1.00 0.00 C ATOM 488 O LYS A 32 42.143 -28.663 -13.423 1.00 0.00 O ATOM 489 CB LYS A 32 40.011 -27.005 -14.807 1.00 0.00 C ATOM 490 CG LYS A 32 40.480 -27.369 -16.217 1.00 0.00 C ATOM 491 CD LYS A 32 41.125 -26.166 -16.907 1.00 0.00 C ATOM 492 CE LYS A 32 40.096 -25.060 -17.155 1.00 0.00 C ATOM 493 NZ LYS A 32 40.324 -23.924 -16.235 1.00 0.00 N ATOM 0 H LYS A 32 39.772 -27.006 -12.266 1.00 0.00 H new ATOM 0 HA LYS A 32 39.067 -28.850 -14.442 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.067 -26.462 -14.863 1.00 0.00 H new ATOM 0 HB3 LYS A 32 40.735 -26.337 -14.340 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.195 -28.190 -16.166 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.633 -27.720 -16.807 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.937 -25.781 -16.290 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.565 -26.478 -17.854 1.00 0.00 H new ATOM 0 HE2 LYS A 32 40.163 -24.718 -18.188 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.089 -25.453 -17.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.617 -23.183 -16.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.238 -24.251 -15.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.278 -23.538 -16.389 1.00 0.00 H new ATOM 507 N GLY A 33 40.941 -30.372 -14.289 1.00 0.00 N ATOM 508 CA GLY A 33 42.051 -31.310 -14.268 1.00 0.00 C ATOM 509 C GLY A 33 41.558 -32.735 -14.010 1.00 0.00 C ATOM 510 O GLY A 33 41.917 -33.661 -14.735 1.00 0.00 O ATOM 0 H GLY A 33 40.067 -30.753 -14.652 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.583 -31.272 -15.219 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.762 -31.021 -13.494 1.00 0.00 H new ATOM 514 N HIS A 34 40.744 -32.867 -12.972 1.00 0.00 N ATOM 515 CA HIS A 34 40.200 -34.164 -12.608 1.00 0.00 C ATOM 516 C HIS A 34 38.712 -34.214 -12.965 1.00 0.00 C ATOM 517 O HIS A 34 38.053 -33.177 -13.040 1.00 0.00 O ATOM 518 CB HIS A 34 40.466 -34.471 -11.134 1.00 0.00 C ATOM 519 CG HIS A 34 39.684 -33.605 -10.174 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.273 -32.617 -9.405 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.355 -33.589 -9.870 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.332 -32.040 -8.673 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.144 -32.644 -8.963 1.00 0.00 N ATOM 0 H HIS A 34 40.448 -32.097 -12.372 1.00 0.00 H new ATOM 0 HA HIS A 34 40.702 -34.946 -13.178 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.225 -35.517 -10.942 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.530 -34.347 -10.934 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.264 -32.374 -9.402 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.602 -34.236 -10.295 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.479 -31.233 -7.970 1.00 0.00 H new ATOM 531 N TRP A 35 38.228 -35.429 -13.175 1.00 0.00 N ATOM 532 CA TRP A 35 36.831 -35.628 -13.522 1.00 0.00 C ATOM 533 C TRP A 35 36.032 -35.737 -12.222 1.00 0.00 C ATOM 534 O TRP A 35 36.606 -35.924 -11.150 1.00 0.00 O ATOM 535 CB TRP A 35 36.660 -36.845 -14.433 1.00 0.00 C ATOM 536 CG TRP A 35 36.666 -36.509 -15.927 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.379 -35.566 -16.558 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.890 -37.159 -16.957 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.120 -35.559 -17.913 1.00 0.00 N ATOM 540 CE2 TRP A 35 36.187 -36.558 -18.163 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.970 -38.217 -16.870 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.606 -36.948 -19.376 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.397 -38.595 -18.091 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.685 -38.002 -19.315 1.00 0.00 C ATOM 0 H TRP A 35 38.778 -36.286 -13.112 1.00 0.00 H new ATOM 0 HA TRP A 35 36.451 -34.781 -14.094 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.461 -37.555 -14.227 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.722 -37.342 -14.186 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.069 -34.896 -16.068 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.537 -34.935 -18.604 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.724 -38.700 -15.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.854 -36.463 -20.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.681 -39.404 -18.081 1.00 0.00 H new ATOM 0 HH2 TRP A 35 34.201 -38.352 -20.215 1.00 0.00 H new ATOM 555 N ALA A 36 34.720 -35.617 -12.359 1.00 0.00 N ATOM 556 CA ALA A 36 33.836 -35.701 -11.208 1.00 0.00 C ATOM 557 C ALA A 36 34.025 -37.056 -10.523 1.00 0.00 C ATOM 558 O ALA A 36 34.010 -37.143 -9.297 1.00 0.00 O ATOM 559 CB ALA A 36 32.392 -35.471 -11.656 1.00 0.00 C ATOM 0 H ALA A 36 34.247 -35.462 -13.249 1.00 0.00 H new ATOM 0 HA ALA A 36 34.079 -34.927 -10.480 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.729 -35.534 -10.793 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.305 -34.484 -12.110 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.112 -36.231 -12.385 1.00 0.00 H new ATOM 565 N LYS A 37 34.198 -38.080 -11.346 1.00 0.00 N ATOM 566 CA LYS A 37 34.390 -39.427 -10.835 1.00 0.00 C ATOM 567 C LYS A 37 35.760 -39.521 -10.158 1.00 0.00 C ATOM 568 O LYS A 37 36.077 -40.529 -9.529 1.00 0.00 O ATOM 569 CB LYS A 37 34.183 -40.456 -11.947 1.00 0.00 C ATOM 570 CG LYS A 37 32.836 -40.248 -12.643 1.00 0.00 C ATOM 571 CD LYS A 37 31.823 -41.308 -12.207 1.00 0.00 C ATOM 572 CE LYS A 37 30.848 -41.634 -13.340 1.00 0.00 C ATOM 573 NZ LYS A 37 30.805 -43.092 -13.583 1.00 0.00 N ATOM 0 H LYS A 37 34.209 -38.004 -12.363 1.00 0.00 H new ATOM 0 HA LYS A 37 33.642 -39.656 -10.076 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.989 -40.376 -12.676 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.229 -41.462 -11.530 1.00 0.00 H new ATOM 0 HG2 LYS A 37 32.452 -39.255 -12.409 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.971 -40.292 -13.724 1.00 0.00 H new ATOM 0 HD2 LYS A 37 32.347 -42.214 -11.902 1.00 0.00 H new ATOM 0 HD3 LYS A 37 31.270 -40.952 -11.338 1.00 0.00 H new ATOM 0 HE2 LYS A 37 29.852 -41.272 -13.086 1.00 0.00 H new ATOM 0 HE3 LYS A 37 31.152 -41.117 -14.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 30.139 -43.296 -14.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 31.753 -43.428 -13.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 30.493 -43.579 -12.719 1.00 0.00 H new ATOM 587 N ASP A 38 36.533 -38.455 -10.309 1.00 0.00 N ATOM 588 CA ASP A 38 37.860 -38.405 -9.719 1.00 0.00 C ATOM 589 C ASP A 38 37.971 -37.167 -8.827 1.00 0.00 C ATOM 590 O ASP A 38 39.073 -36.724 -8.507 1.00 0.00 O ATOM 591 CB ASP A 38 38.939 -38.306 -10.800 1.00 0.00 C ATOM 592 CG ASP A 38 40.144 -39.227 -10.596 1.00 0.00 C ATOM 593 OD1 ASP A 38 40.799 -39.080 -9.542 1.00 0.00 O ATOM 594 OD2 ASP A 38 40.384 -40.056 -11.500 1.00 0.00 O ATOM 0 H ASP A 38 36.266 -37.620 -10.831 1.00 0.00 H new ATOM 0 HA ASP A 38 38.008 -39.319 -9.143 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.487 -38.532 -11.766 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.292 -37.276 -10.847 1.00 0.00 H new ATOM 599 N CYS A 39 36.814 -36.644 -8.449 1.00 0.00 N ATOM 600 CA CYS A 39 36.766 -35.466 -7.600 1.00 0.00 C ATOM 601 C CYS A 39 37.220 -35.869 -6.195 1.00 0.00 C ATOM 602 O CYS A 39 36.614 -36.736 -5.567 1.00 0.00 O ATOM 603 CB CYS A 39 35.374 -34.832 -7.590 1.00 0.00 C ATOM 604 SG CYS A 39 35.419 -33.237 -6.692 1.00 0.00 S ATOM 0 H CYS A 39 35.902 -37.015 -8.715 1.00 0.00 H new ATOM 0 HA CYS A 39 37.437 -34.703 -7.994 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.030 -34.674 -8.612 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.662 -35.506 -7.115 1.00 0.00 H new ATOM 0 HG CYS A 39 34.413 -33.173 -5.871 1.00 0.00 H new ATOM 609 N PRO A 40 38.310 -35.202 -5.730 1.00 0.00 N ATOM 610 CA PRO A 40 38.852 -35.481 -4.412 1.00 0.00 C ATOM 611 C PRO A 40 37.972 -34.874 -3.317 1.00 0.00 C ATOM 612 O PRO A 40 38.271 -35.005 -2.131 1.00 0.00 O ATOM 613 CB PRO A 40 40.257 -34.901 -4.433 1.00 0.00 C ATOM 614 CG PRO A 40 40.285 -33.917 -5.590 1.00 0.00 C ATOM 615 CD PRO A 40 39.053 -34.168 -6.445 1.00 0.00 C ATOM 0 HA PRO A 40 38.878 -36.547 -4.186 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.488 -34.403 -3.491 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.001 -35.686 -4.570 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.290 -32.892 -5.219 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.192 -34.047 -6.180 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.459 -33.261 -6.560 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.327 -34.498 -7.447 1.00 0.00 H new