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 147:sc= -1.42 USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -6.42! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -4.8 X(o=-13,f=-12) USER MOD Set 1.4: A 39 CYS SG : rot -165:sc= -0.0553 USER MOD Single : A 25 GLN : amide:sc= -0.728 K(o=-0.73,f=-1.5) 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+ -138:sc= 0 (180deg=-0.358) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 33.858 -27.775 -19.434 1.00 0.00 N ATOM 333 CA ASP A 22 35.011 -28.241 -20.185 1.00 0.00 C ATOM 334 C ASP A 22 35.168 -29.750 -19.987 1.00 0.00 C ATOM 335 O ASP A 22 34.794 -30.285 -18.945 1.00 0.00 O ATOM 336 CB ASP A 22 36.295 -27.565 -19.699 1.00 0.00 C ATOM 337 CG ASP A 22 37.154 -26.940 -20.800 1.00 0.00 C ATOM 338 OD1 ASP A 22 37.569 -27.703 -21.698 1.00 0.00 O ATOM 339 OD2 ASP A 22 37.376 -25.712 -20.719 1.00 0.00 O ATOM 0 HA ASP A 22 34.850 -27.997 -21.235 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.030 -26.789 -18.981 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.895 -28.301 -19.165 1.00 0.00 H new ATOM 344 N ARG A 23 35.722 -30.394 -21.004 1.00 0.00 N ATOM 345 CA ARG A 23 35.932 -31.831 -20.955 1.00 0.00 C ATOM 346 C ARG A 23 36.941 -32.182 -19.859 1.00 0.00 C ATOM 347 O ARG A 23 37.111 -33.352 -19.519 1.00 0.00 O ATOM 348 CB ARG A 23 36.444 -32.359 -22.297 1.00 0.00 C ATOM 349 CG ARG A 23 35.291 -32.545 -23.287 1.00 0.00 C ATOM 350 CD ARG A 23 34.294 -33.586 -22.776 1.00 0.00 C ATOM 351 NE ARG A 23 34.256 -34.746 -23.695 1.00 0.00 N ATOM 352 CZ ARG A 23 33.346 -35.728 -23.630 1.00 0.00 C ATOM 353 NH1 ARG A 23 32.393 -35.697 -22.689 1.00 0.00 N ATOM 354 NH2 ARG A 23 33.390 -36.741 -24.506 1.00 0.00 N ATOM 0 H ARG A 23 36.032 -29.947 -21.867 1.00 0.00 H new ATOM 0 HA ARG A 23 34.973 -32.299 -20.735 1.00 0.00 H new ATOM 0 HB2 ARG A 23 37.175 -31.664 -22.711 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.956 -33.309 -22.147 1.00 0.00 H new ATOM 0 HG2 ARG A 23 34.782 -31.594 -23.441 1.00 0.00 H new ATOM 0 HG3 ARG A 23 35.684 -32.857 -24.255 1.00 0.00 H new ATOM 0 HD2 ARG A 23 34.578 -33.913 -21.776 1.00 0.00 H new ATOM 0 HD3 ARG A 23 33.302 -33.142 -22.696 1.00 0.00 H new ATOM 0 HE ARG A 23 34.967 -34.801 -24.424 1.00 0.00 H new ATOM 0 HH11 ARG A 23 32.360 -34.926 -22.022 1.00 0.00 H new ATOM 0 HH12 ARG A 23 31.701 -36.444 -22.640 1.00 0.00 H new ATOM 0 HH21 ARG A 23 34.116 -36.765 -25.222 1.00 0.00 H new ATOM 0 HH22 ARG A 23 32.698 -37.488 -24.457 1.00 0.00 H new ATOM 368 N ASP A 24 37.582 -31.148 -19.337 1.00 0.00 N ATOM 369 CA ASP A 24 38.570 -31.332 -18.287 1.00 0.00 C ATOM 370 C ASP A 24 38.195 -30.466 -17.082 1.00 0.00 C ATOM 371 O ASP A 24 39.062 -30.068 -16.305 1.00 0.00 O ATOM 372 CB ASP A 24 39.962 -30.910 -18.758 1.00 0.00 C ATOM 373 CG ASP A 24 40.015 -29.575 -19.503 1.00 0.00 C ATOM 374 OD1 ASP A 24 40.050 -29.623 -20.752 1.00 0.00 O ATOM 375 OD2 ASP A 24 40.019 -28.536 -18.808 1.00 0.00 O ATOM 0 H ASP A 24 37.437 -30.179 -19.621 1.00 0.00 H new ATOM 0 HA ASP A 24 38.586 -32.389 -18.022 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.620 -30.852 -17.891 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.360 -31.688 -19.409 1.00 0.00 H new ATOM 380 N GLN A 25 36.903 -30.197 -16.966 1.00 0.00 N ATOM 381 CA GLN A 25 36.403 -29.384 -15.871 1.00 0.00 C ATOM 382 C GLN A 25 35.502 -30.220 -14.958 1.00 0.00 C ATOM 383 O GLN A 25 34.462 -30.713 -15.391 1.00 0.00 O ATOM 384 CB GLN A 25 35.663 -28.153 -16.394 1.00 0.00 C ATOM 385 CG GLN A 25 36.497 -26.886 -16.198 1.00 0.00 C ATOM 386 CD GLN A 25 35.692 -25.637 -16.561 1.00 0.00 C ATOM 387 OE1 GLN A 25 34.783 -25.667 -17.373 1.00 0.00 O ATOM 388 NE2 GLN A 25 36.075 -24.539 -15.914 1.00 0.00 N ATOM 0 H GLN A 25 36.187 -30.528 -17.613 1.00 0.00 H new ATOM 0 HA GLN A 25 37.254 -29.033 -15.287 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.436 -28.283 -17.452 1.00 0.00 H new ATOM 0 HB3 GLN A 25 34.710 -28.049 -15.875 1.00 0.00 H new ATOM 0 HG2 GLN A 25 36.828 -26.821 -15.161 1.00 0.00 H new ATOM 0 HG3 GLN A 25 37.393 -26.937 -16.816 1.00 0.00 H new ATOM 0 HE21 GLN A 25 36.845 -24.583 -15.246 1.00 0.00 H new ATOM 0 HE22 GLN A 25 35.599 -23.653 -16.086 1.00 0.00 H new ATOM 397 N CYS A 26 35.934 -30.351 -13.713 1.00 0.00 N ATOM 398 CA CYS A 26 35.179 -31.117 -12.735 1.00 0.00 C ATOM 399 C CYS A 26 33.767 -30.534 -12.655 1.00 0.00 C ATOM 400 O CYS A 26 33.596 -29.318 -12.600 1.00 0.00 O ATOM 401 CB CYS A 26 35.870 -31.131 -11.370 1.00 0.00 C ATOM 402 SG CYS A 26 35.039 -32.325 -10.261 1.00 0.00 S ATOM 0 H CYS A 26 36.797 -29.940 -13.358 1.00 0.00 H new ATOM 0 HA CYS A 26 35.123 -32.159 -13.050 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.920 -31.401 -11.487 1.00 0.00 H new ATOM 0 HB3 CYS A 26 35.844 -30.134 -10.930 1.00 0.00 H new ATOM 0 HG CYS A 26 35.914 -32.852 -9.457 1.00 0.00 H new ATOM 407 N ALA A 27 32.791 -31.430 -12.650 1.00 0.00 N ATOM 408 CA ALA A 27 31.398 -31.020 -12.577 1.00 0.00 C ATOM 409 C ALA A 27 30.896 -31.188 -11.141 1.00 0.00 C ATOM 410 O ALA A 27 29.692 -31.276 -10.907 1.00 0.00 O ATOM 411 CB ALA A 27 30.575 -31.828 -13.581 1.00 0.00 C ATOM 0 H ALA A 27 32.937 -32.439 -12.695 1.00 0.00 H new ATOM 0 HA ALA A 27 31.293 -29.968 -12.842 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.531 -31.521 -13.526 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.953 -31.651 -14.588 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.654 -32.889 -13.346 1.00 0.00 H new ATOM 417 N TYR A 28 31.846 -31.229 -10.217 1.00 0.00 N ATOM 418 CA TYR A 28 31.515 -31.385 -8.811 1.00 0.00 C ATOM 419 C TYR A 28 32.052 -30.213 -7.988 1.00 0.00 C ATOM 420 O TYR A 28 31.305 -29.576 -7.246 1.00 0.00 O ATOM 421 CB TYR A 28 32.206 -32.672 -8.356 1.00 0.00 C ATOM 422 CG TYR A 28 31.749 -33.171 -6.984 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.848 -34.213 -6.894 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.238 -32.581 -5.836 1.00 0.00 C ATOM 425 CE1 TYR A 28 30.418 -34.684 -5.603 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.808 -33.052 -4.545 1.00 0.00 C ATOM 427 CZ TYR A 28 30.919 -34.080 -4.492 1.00 0.00 C ATOM 428 OH TYR A 28 30.513 -34.524 -3.272 1.00 0.00 O ATOM 0 H TYR A 28 32.844 -31.157 -10.415 1.00 0.00 H new ATOM 0 HA TYR A 28 30.434 -31.419 -8.672 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.022 -33.452 -9.095 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.283 -32.505 -8.330 1.00 0.00 H new ATOM 0 HD1 TYR A 28 30.466 -34.675 -7.792 1.00 0.00 H new ATOM 0 HD2 TYR A 28 32.943 -31.766 -5.906 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.714 -35.498 -5.519 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.183 -32.599 -3.639 1.00 0.00 H new ATOM 0 HH TYR A 28 30.953 -34.001 -2.570 1.00 0.00 H new ATOM 438 N CYS A 29 33.344 -29.963 -8.145 1.00 0.00 N ATOM 439 CA CYS A 29 33.990 -28.878 -7.426 1.00 0.00 C ATOM 440 C CYS A 29 34.329 -27.772 -8.427 1.00 0.00 C ATOM 441 O CYS A 29 34.627 -26.646 -8.035 1.00 0.00 O ATOM 442 CB CYS A 29 35.228 -29.362 -6.669 1.00 0.00 C ATOM 443 SG CYS A 29 36.500 -29.939 -7.851 1.00 0.00 S ATOM 0 H CYS A 29 33.961 -30.494 -8.760 1.00 0.00 H new ATOM 0 HA CYS A 29 33.312 -28.485 -6.669 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.629 -28.554 -6.057 1.00 0.00 H new ATOM 0 HB3 CYS A 29 34.956 -30.171 -5.991 1.00 0.00 H new ATOM 0 HG CYS A 29 35.971 -30.794 -8.675 1.00 0.00 H new ATOM 448 N LYS A 30 34.271 -28.133 -9.701 1.00 0.00 N ATOM 449 CA LYS A 30 34.568 -27.185 -10.762 1.00 0.00 C ATOM 450 C LYS A 30 36.045 -27.302 -11.145 1.00 0.00 C ATOM 451 O LYS A 30 36.419 -27.012 -12.280 1.00 0.00 O ATOM 452 CB LYS A 30 34.149 -25.772 -10.350 1.00 0.00 C ATOM 453 CG LYS A 30 32.793 -25.786 -9.643 1.00 0.00 C ATOM 454 CD LYS A 30 31.777 -24.917 -10.389 1.00 0.00 C ATOM 455 CE LYS A 30 31.252 -25.635 -11.635 1.00 0.00 C ATOM 456 NZ LYS A 30 31.330 -24.746 -12.815 1.00 0.00 N ATOM 0 H LYS A 30 34.023 -29.069 -10.022 1.00 0.00 H new ATOM 0 HA LYS A 30 33.987 -27.417 -11.655 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.903 -25.343 -9.690 1.00 0.00 H new ATOM 0 HB3 LYS A 30 34.097 -25.133 -11.231 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.423 -26.809 -9.578 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.907 -25.423 -8.622 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.946 -24.674 -9.727 1.00 0.00 H new ATOM 0 HD3 LYS A 30 32.241 -23.974 -10.677 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.834 -26.539 -11.814 1.00 0.00 H new ATOM 0 HE3 LYS A 30 30.220 -25.947 -11.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 30.970 -25.248 -13.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 30.755 -23.896 -12.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 32.319 -24.469 -12.976 1.00 0.00 H new ATOM 470 N GLU A 31 36.843 -27.727 -10.177 1.00 0.00 N ATOM 471 CA GLU A 31 38.269 -27.886 -10.399 1.00 0.00 C ATOM 472 C GLU A 31 38.526 -28.532 -11.762 1.00 0.00 C ATOM 473 O GLU A 31 37.943 -29.567 -12.081 1.00 0.00 O ATOM 474 CB GLU A 31 38.912 -28.702 -9.276 1.00 0.00 C ATOM 475 CG GLU A 31 38.734 -28.009 -7.923 1.00 0.00 C ATOM 476 CD GLU A 31 39.886 -27.039 -7.648 1.00 0.00 C ATOM 477 OE1 GLU A 31 41.036 -27.524 -7.597 1.00 0.00 O ATOM 478 OE2 GLU A 31 39.589 -25.834 -7.496 1.00 0.00 O ATOM 0 H GLU A 31 36.529 -27.966 -9.237 1.00 0.00 H new ATOM 0 HA GLU A 31 38.729 -26.898 -10.395 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.465 -29.695 -9.241 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.974 -28.838 -9.482 1.00 0.00 H new ATOM 0 HG2 GLU A 31 37.788 -27.469 -7.909 1.00 0.00 H new ATOM 0 HG3 GLU A 31 38.686 -28.756 -7.131 1.00 0.00 H new ATOM 485 N LYS A 32 39.400 -27.896 -12.528 1.00 0.00 N ATOM 486 CA LYS A 32 39.741 -28.396 -13.850 1.00 0.00 C ATOM 487 C LYS A 32 41.006 -29.251 -13.755 1.00 0.00 C ATOM 488 O LYS A 32 41.967 -28.873 -13.086 1.00 0.00 O ATOM 489 CB LYS A 32 39.851 -27.242 -14.847 1.00 0.00 C ATOM 490 CG LYS A 32 41.019 -26.320 -14.492 1.00 0.00 C ATOM 491 CD LYS A 32 42.192 -26.527 -15.454 1.00 0.00 C ATOM 492 CE LYS A 32 43.449 -25.818 -14.945 1.00 0.00 C ATOM 493 NZ LYS A 32 43.888 -24.785 -15.910 1.00 0.00 N ATOM 0 H LYS A 32 39.883 -27.039 -12.259 1.00 0.00 H new ATOM 0 HA LYS A 32 38.948 -29.040 -14.231 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.988 -27.638 -15.853 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.922 -26.672 -14.853 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.692 -25.281 -14.530 1.00 0.00 H new ATOM 0 HG3 LYS A 32 41.343 -26.515 -13.470 1.00 0.00 H new ATOM 0 HD2 LYS A 32 42.391 -27.593 -15.566 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.929 -26.146 -16.441 1.00 0.00 H new ATOM 0 HE2 LYS A 32 43.248 -25.358 -13.977 1.00 0.00 H new ATOM 0 HE3 LYS A 32 44.247 -26.545 -14.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 44.742 -24.314 -15.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 44.100 -25.232 -16.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 43.131 -24.083 -16.035 1.00 0.00 H new ATOM 507 N GLY A 33 40.966 -30.387 -14.436 1.00 0.00 N ATOM 508 CA GLY A 33 42.097 -31.298 -14.438 1.00 0.00 C ATOM 509 C GLY A 33 41.650 -32.729 -14.133 1.00 0.00 C ATOM 510 O GLY A 33 42.069 -33.670 -14.804 1.00 0.00 O ATOM 0 H GLY A 33 40.168 -30.697 -14.990 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.592 -31.267 -15.409 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.829 -30.976 -13.697 1.00 0.00 H new ATOM 514 N HIS A 34 40.804 -32.848 -13.121 1.00 0.00 N ATOM 515 CA HIS A 34 40.295 -34.148 -12.718 1.00 0.00 C ATOM 516 C HIS A 34 38.797 -34.228 -13.021 1.00 0.00 C ATOM 517 O HIS A 34 38.121 -33.204 -13.105 1.00 0.00 O ATOM 518 CB HIS A 34 40.618 -34.428 -11.250 1.00 0.00 C ATOM 519 CG HIS A 34 39.825 -33.591 -10.275 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.381 -32.548 -9.556 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.512 -33.654 -9.910 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.436 -32.014 -8.794 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.279 -32.702 -9.015 1.00 0.00 N ATOM 0 H HIS A 34 40.458 -32.065 -12.567 1.00 0.00 H new ATOM 0 HA HIS A 34 40.790 -34.930 -13.293 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.432 -35.482 -11.043 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.681 -34.253 -11.083 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.353 -32.242 -9.604 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.785 -34.359 -10.286 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.561 -31.181 -8.118 1.00 0.00 H new ATOM 531 N TRP A 35 38.323 -35.455 -13.178 1.00 0.00 N ATOM 532 CA TRP A 35 36.918 -35.683 -13.470 1.00 0.00 C ATOM 533 C TRP A 35 36.168 -35.775 -12.140 1.00 0.00 C ATOM 534 O TRP A 35 36.762 -36.085 -11.108 1.00 0.00 O ATOM 535 CB TRP A 35 36.735 -36.923 -14.347 1.00 0.00 C ATOM 536 CG TRP A 35 36.696 -36.624 -15.848 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.411 -35.716 -16.526 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.867 -37.276 -16.833 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.105 -35.734 -17.872 1.00 0.00 N ATOM 540 CE2 TRP A 35 36.136 -36.713 -18.065 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.921 -38.306 -16.689 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.501 -37.116 -19.246 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.296 -38.696 -17.879 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.555 -38.140 -19.126 1.00 0.00 C ATOM 0 H TRP A 35 38.887 -36.302 -13.109 1.00 0.00 H new ATOM 0 HA TRP A 35 36.504 -34.856 -14.046 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.549 -37.620 -14.147 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.809 -37.423 -14.062 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.136 -35.053 -16.076 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.514 -35.139 -18.592 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.695 -38.760 -15.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.729 -36.661 -20.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.560 -39.485 -17.824 1.00 0.00 H new ATOM 0 HH2 TRP A 35 34.028 -38.497 -19.999 1.00 0.00 H new ATOM 555 N ALA A 36 34.874 -35.501 -12.207 1.00 0.00 N ATOM 556 CA ALA A 36 34.036 -35.550 -11.020 1.00 0.00 C ATOM 557 C ALA A 36 34.101 -36.952 -10.412 1.00 0.00 C ATOM 558 O ALA A 36 34.113 -37.102 -9.191 1.00 0.00 O ATOM 559 CB ALA A 36 32.608 -35.139 -11.387 1.00 0.00 C ATOM 0 H ALA A 36 34.385 -35.244 -13.064 1.00 0.00 H new ATOM 0 HA ALA A 36 34.395 -34.848 -10.267 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.979 -35.175 -10.498 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.613 -34.125 -11.787 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.214 -35.823 -12.138 1.00 0.00 H new ATOM 565 N LYS A 37 34.142 -37.943 -11.291 1.00 0.00 N ATOM 566 CA LYS A 37 34.207 -39.327 -10.856 1.00 0.00 C ATOM 567 C LYS A 37 35.525 -39.565 -10.117 1.00 0.00 C ATOM 568 O LYS A 37 35.699 -40.593 -9.465 1.00 0.00 O ATOM 569 CB LYS A 37 33.985 -40.272 -12.039 1.00 0.00 C ATOM 570 CG LYS A 37 32.582 -40.100 -12.622 1.00 0.00 C ATOM 571 CD LYS A 37 32.535 -40.560 -14.081 1.00 0.00 C ATOM 572 CE LYS A 37 31.345 -39.936 -14.813 1.00 0.00 C ATOM 573 NZ LYS A 37 31.439 -40.195 -16.268 1.00 0.00 N ATOM 0 H LYS A 37 34.131 -37.814 -12.303 1.00 0.00 H new ATOM 0 HA LYS A 37 33.404 -39.542 -10.151 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.730 -40.076 -12.810 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.125 -41.304 -11.716 1.00 0.00 H new ATOM 0 HG2 LYS A 37 31.866 -40.674 -12.033 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.283 -39.054 -12.557 1.00 0.00 H new ATOM 0 HD2 LYS A 37 33.462 -40.283 -14.584 1.00 0.00 H new ATOM 0 HD3 LYS A 37 32.463 -41.647 -14.122 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.414 -40.348 -14.423 1.00 0.00 H new ATOM 0 HE3 LYS A 37 31.320 -38.862 -14.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 31.178 -39.335 -16.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 32.414 -40.466 -16.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 30.791 -40.967 -16.526 1.00 0.00 H new ATOM 587 N ASP A 38 36.421 -38.596 -10.245 1.00 0.00 N ATOM 588 CA ASP A 38 37.719 -38.687 -9.597 1.00 0.00 C ATOM 589 C ASP A 38 37.936 -37.448 -8.726 1.00 0.00 C ATOM 590 O ASP A 38 39.073 -37.105 -8.403 1.00 0.00 O ATOM 591 CB ASP A 38 38.846 -38.743 -10.630 1.00 0.00 C ATOM 592 CG ASP A 38 39.918 -39.802 -10.360 1.00 0.00 C ATOM 593 OD1 ASP A 38 41.046 -39.391 -10.012 1.00 0.00 O ATOM 594 OD2 ASP A 38 39.584 -40.997 -10.507 1.00 0.00 O ATOM 0 H ASP A 38 36.274 -37.745 -10.787 1.00 0.00 H new ATOM 0 HA ASP A 38 37.735 -39.597 -8.997 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.410 -38.931 -11.611 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.326 -37.765 -10.676 1.00 0.00 H new ATOM 599 N CYS A 39 36.831 -36.811 -8.372 1.00 0.00 N ATOM 600 CA CYS A 39 36.887 -35.618 -7.544 1.00 0.00 C ATOM 601 C CYS A 39 37.425 -36.012 -6.167 1.00 0.00 C ATOM 602 O CYS A 39 36.926 -36.950 -5.548 1.00 0.00 O ATOM 603 CB CYS A 39 35.523 -34.930 -7.449 1.00 0.00 C ATOM 604 SG CYS A 39 35.693 -33.320 -6.598 1.00 0.00 S ATOM 0 H CYS A 39 35.891 -37.098 -8.643 1.00 0.00 H new ATOM 0 HA CYS A 39 37.557 -34.889 -7.999 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.111 -34.781 -8.447 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.823 -35.565 -6.907 1.00 0.00 H new ATOM 0 HG CYS A 39 34.518 -32.890 -6.245 1.00 0.00 H new ATOM 609 N PRO A 40 38.462 -35.258 -5.717 1.00 0.00 N ATOM 610 CA PRO A 40 39.073 -35.519 -4.425 1.00 0.00 C ATOM 611 C PRO A 40 38.176 -35.029 -3.286 1.00 0.00 C ATOM 612 O PRO A 40 38.530 -35.156 -2.114 1.00 0.00 O ATOM 613 CB PRO A 40 40.415 -34.807 -4.473 1.00 0.00 C ATOM 614 CG PRO A 40 40.310 -33.793 -5.600 1.00 0.00 C ATOM 615 CD PRO A 40 39.079 -34.138 -6.424 1.00 0.00 C ATOM 0 HA PRO A 40 39.209 -36.583 -4.231 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.630 -34.315 -3.524 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.225 -35.513 -4.657 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.230 -32.783 -5.198 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.205 -33.819 -6.222 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.398 -33.290 -6.493 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.349 -34.414 -7.443 1.00 0.00 H new