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 166:sc= -2.33! USER MOD Set 1.2: A 29 CYS SG : rot -53:sc= -8.71! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -4.7 K(o=-17,f=-16) USER MOD Set 1.4: A 39 CYS SG : rot -156:sc= -0.815 USER MOD Single : A 25 GLN : amide:sc= -0.19 X(o=-0.19,f=0) 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+ -152:sc= -0.211 (180deg=-0.491) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 33.856 -27.751 -19.105 1.00 0.00 N ATOM 333 CA ASP A 22 34.822 -28.253 -20.066 1.00 0.00 C ATOM 334 C ASP A 22 34.857 -29.782 -19.996 1.00 0.00 C ATOM 335 O ASP A 22 34.465 -30.369 -18.989 1.00 0.00 O ATOM 336 CB ASP A 22 36.228 -27.734 -19.757 1.00 0.00 C ATOM 337 CG ASP A 22 36.997 -27.195 -20.964 1.00 0.00 C ATOM 338 OD1 ASP A 22 37.550 -28.036 -21.706 1.00 0.00 O ATOM 339 OD2 ASP A 22 37.016 -25.955 -21.119 1.00 0.00 O ATOM 0 HA ASP A 22 34.521 -27.911 -21.056 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.151 -26.943 -19.011 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.806 -28.541 -19.307 1.00 0.00 H new ATOM 344 N ARG A 23 35.331 -30.381 -21.078 1.00 0.00 N ATOM 345 CA ARG A 23 35.423 -31.830 -21.152 1.00 0.00 C ATOM 346 C ARG A 23 36.473 -32.346 -20.166 1.00 0.00 C ATOM 347 O ARG A 23 36.614 -33.553 -19.978 1.00 0.00 O ATOM 348 CB ARG A 23 35.791 -32.287 -22.565 1.00 0.00 C ATOM 349 CG ARG A 23 34.559 -32.305 -23.473 1.00 0.00 C ATOM 350 CD ARG A 23 33.613 -33.445 -23.090 1.00 0.00 C ATOM 351 NE ARG A 23 33.950 -34.663 -23.859 1.00 0.00 N ATOM 352 CZ ARG A 23 33.378 -35.859 -23.662 1.00 0.00 C ATOM 353 NH1 ARG A 23 32.438 -36.004 -22.718 1.00 0.00 N ATOM 354 NH2 ARG A 23 33.748 -36.909 -24.407 1.00 0.00 N ATOM 0 H ARG A 23 35.656 -29.890 -21.911 1.00 0.00 H new ATOM 0 HA ARG A 23 34.446 -32.238 -20.894 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.545 -31.620 -22.982 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.233 -33.283 -22.526 1.00 0.00 H new ATOM 0 HG2 ARG A 23 34.035 -31.352 -23.400 1.00 0.00 H new ATOM 0 HG3 ARG A 23 34.870 -32.419 -24.512 1.00 0.00 H new ATOM 0 HD2 ARG A 23 33.688 -33.647 -22.022 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.581 -33.154 -23.288 1.00 0.00 H new ATOM 0 HE ARG A 23 34.663 -34.588 -24.585 1.00 0.00 H new ATOM 0 HH11 ARG A 23 32.158 -35.204 -22.150 1.00 0.00 H new ATOM 0 HH12 ARG A 23 32.002 -36.914 -22.568 1.00 0.00 H new ATOM 0 HH21 ARG A 23 34.465 -36.798 -25.124 1.00 0.00 H new ATOM 0 HH22 ARG A 23 33.313 -37.819 -24.257 1.00 0.00 H new ATOM 368 N ASP A 24 37.186 -31.405 -19.563 1.00 0.00 N ATOM 369 CA ASP A 24 38.220 -31.749 -18.603 1.00 0.00 C ATOM 370 C ASP A 24 38.026 -30.919 -17.332 1.00 0.00 C ATOM 371 O ASP A 24 38.974 -30.698 -16.580 1.00 0.00 O ATOM 372 CB ASP A 24 39.613 -31.444 -19.158 1.00 0.00 C ATOM 373 CG ASP A 24 40.594 -32.618 -19.123 1.00 0.00 C ATOM 374 OD1 ASP A 24 40.385 -33.507 -18.270 1.00 0.00 O ATOM 375 OD2 ASP A 24 41.531 -32.598 -19.951 1.00 0.00 O ATOM 0 H ASP A 24 37.067 -30.404 -19.721 1.00 0.00 H new ATOM 0 HA ASP A 24 38.142 -32.816 -18.392 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.511 -31.106 -20.189 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.040 -30.616 -18.592 1.00 0.00 H new ATOM 380 N GLN A 25 36.792 -30.483 -17.132 1.00 0.00 N ATOM 381 CA GLN A 25 36.461 -29.683 -15.964 1.00 0.00 C ATOM 382 C GLN A 25 35.561 -30.475 -15.015 1.00 0.00 C ATOM 383 O GLN A 25 34.479 -30.915 -15.403 1.00 0.00 O ATOM 384 CB GLN A 25 35.801 -28.364 -16.373 1.00 0.00 C ATOM 385 CG GLN A 25 36.503 -27.173 -15.715 1.00 0.00 C ATOM 386 CD GLN A 25 35.528 -26.013 -15.504 1.00 0.00 C ATOM 387 OE1 GLN A 25 35.151 -25.679 -14.392 1.00 0.00 O ATOM 388 NE2 GLN A 25 35.143 -25.418 -16.630 1.00 0.00 N ATOM 0 H GLN A 25 36.009 -30.668 -17.758 1.00 0.00 H new ATOM 0 HA GLN A 25 37.385 -29.442 -15.439 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.835 -28.257 -17.457 1.00 0.00 H new ATOM 0 HB3 GLN A 25 34.749 -28.375 -16.086 1.00 0.00 H new ATOM 0 HG2 GLN A 25 36.924 -27.478 -14.757 1.00 0.00 H new ATOM 0 HG3 GLN A 25 37.334 -26.846 -16.339 1.00 0.00 H new ATOM 0 HE21 GLN A 25 35.497 -25.748 -17.528 1.00 0.00 H new ATOM 0 HE22 GLN A 25 34.494 -24.632 -16.595 1.00 0.00 H new ATOM 397 N CYS A 26 36.039 -30.632 -13.790 1.00 0.00 N ATOM 398 CA CYS A 26 35.292 -31.364 -12.782 1.00 0.00 C ATOM 399 C CYS A 26 33.918 -30.707 -12.633 1.00 0.00 C ATOM 400 O CYS A 26 33.822 -29.494 -12.450 1.00 0.00 O ATOM 401 CB CYS A 26 36.043 -31.422 -11.451 1.00 0.00 C ATOM 402 SG CYS A 26 35.043 -32.316 -10.205 1.00 0.00 S ATOM 0 H CYS A 26 36.936 -30.264 -13.472 1.00 0.00 H new ATOM 0 HA CYS A 26 35.168 -32.400 -13.099 1.00 0.00 H new ATOM 0 HB2 CYS A 26 37.002 -31.922 -11.587 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.257 -30.412 -11.101 1.00 0.00 H new ATOM 0 HG CYS A 26 35.791 -32.622 -9.187 1.00 0.00 H new ATOM 407 N ALA A 27 32.888 -31.537 -12.716 1.00 0.00 N ATOM 408 CA ALA A 27 31.524 -31.052 -12.593 1.00 0.00 C ATOM 409 C ALA A 27 31.017 -31.323 -11.174 1.00 0.00 C ATOM 410 O ALA A 27 29.837 -31.604 -10.976 1.00 0.00 O ATOM 411 CB ALA A 27 30.649 -31.712 -13.660 1.00 0.00 C ATOM 0 H ALA A 27 32.971 -32.542 -12.867 1.00 0.00 H new ATOM 0 HA ALA A 27 31.483 -29.975 -12.758 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.626 -31.348 -13.568 1.00 0.00 H new ATOM 0 HB2 ALA A 27 31.034 -31.466 -14.650 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.663 -32.793 -13.524 1.00 0.00 H new ATOM 417 N TYR A 28 31.936 -31.228 -10.225 1.00 0.00 N ATOM 418 CA TYR A 28 31.597 -31.459 -8.830 1.00 0.00 C ATOM 419 C TYR A 28 32.077 -30.302 -7.951 1.00 0.00 C ATOM 420 O TYR A 28 31.291 -29.717 -7.206 1.00 0.00 O ATOM 421 CB TYR A 28 32.337 -32.734 -8.423 1.00 0.00 C ATOM 422 CG TYR A 28 31.790 -33.393 -7.154 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.898 -34.442 -7.249 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.188 -32.936 -5.914 1.00 0.00 C ATOM 425 CE1 TYR A 28 30.384 -35.061 -6.056 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.673 -33.554 -4.720 1.00 0.00 C ATOM 427 CZ TYR A 28 30.796 -34.586 -4.850 1.00 0.00 C ATOM 428 OH TYR A 28 30.310 -35.171 -3.722 1.00 0.00 O ATOM 0 H TYR A 28 32.914 -30.994 -10.394 1.00 0.00 H new ATOM 0 HA TYR A 28 30.517 -31.544 -8.706 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.285 -33.450 -9.243 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.390 -32.498 -8.272 1.00 0.00 H new ATOM 0 HD1 TYR A 28 30.586 -34.798 -8.219 1.00 0.00 H new ATOM 0 HD2 TYR A 28 32.886 -32.115 -5.839 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.687 -35.884 -6.117 1.00 0.00 H new ATOM 0 HE2 TYR A 28 31.976 -33.206 -3.743 1.00 0.00 H new ATOM 0 HH TYR A 28 30.691 -34.730 -2.934 1.00 0.00 H new ATOM 438 N CYS A 29 33.364 -30.008 -8.065 1.00 0.00 N ATOM 439 CA CYS A 29 33.957 -28.932 -7.290 1.00 0.00 C ATOM 440 C CYS A 29 34.224 -27.755 -8.228 1.00 0.00 C ATOM 441 O CYS A 29 34.336 -26.614 -7.783 1.00 0.00 O ATOM 442 CB CYS A 29 35.228 -29.388 -6.570 1.00 0.00 C ATOM 443 SG CYS A 29 36.485 -29.914 -7.791 1.00 0.00 S ATOM 0 H CYS A 29 34.012 -30.496 -8.683 1.00 0.00 H new ATOM 0 HA CYS A 29 33.266 -28.621 -6.507 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.621 -28.576 -5.959 1.00 0.00 H new ATOM 0 HB3 CYS A 29 34.998 -30.212 -5.895 1.00 0.00 H new ATOM 0 HG CYS A 29 35.965 -30.789 -8.599 1.00 0.00 H new ATOM 448 N LYS A 30 34.321 -28.071 -9.511 1.00 0.00 N ATOM 449 CA LYS A 30 34.574 -27.054 -10.517 1.00 0.00 C ATOM 450 C LYS A 30 36.083 -26.905 -10.718 1.00 0.00 C ATOM 451 O LYS A 30 36.556 -25.850 -11.137 1.00 0.00 O ATOM 452 CB LYS A 30 33.872 -25.746 -10.144 1.00 0.00 C ATOM 453 CG LYS A 30 32.481 -26.016 -9.566 1.00 0.00 C ATOM 454 CD LYS A 30 31.412 -25.213 -10.309 1.00 0.00 C ATOM 455 CE LYS A 30 30.877 -25.994 -11.512 1.00 0.00 C ATOM 456 NZ LYS A 30 29.630 -25.377 -12.017 1.00 0.00 N ATOM 0 H LYS A 30 34.229 -29.019 -9.877 1.00 0.00 H new ATOM 0 HA LYS A 30 34.152 -27.354 -11.476 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.473 -25.201 -9.416 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.786 -25.111 -11.026 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.255 -27.080 -9.635 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.466 -25.755 -8.508 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.592 -24.977 -9.630 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.832 -24.265 -10.644 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.627 -26.013 -12.303 1.00 0.00 H new ATOM 0 HE3 LYS A 30 30.688 -27.029 -11.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 29.280 -25.919 -12.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 28.912 -25.381 -11.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 29.821 -24.397 -12.308 1.00 0.00 H new ATOM 470 N GLU A 31 36.797 -27.977 -10.411 1.00 0.00 N ATOM 471 CA GLU A 31 38.244 -27.980 -10.553 1.00 0.00 C ATOM 472 C GLU A 31 38.645 -28.606 -11.890 1.00 0.00 C ATOM 473 O GLU A 31 38.332 -29.765 -12.156 1.00 0.00 O ATOM 474 CB GLU A 31 38.907 -28.711 -9.384 1.00 0.00 C ATOM 475 CG GLU A 31 38.715 -27.943 -8.076 1.00 0.00 C ATOM 476 CD GLU A 31 39.106 -28.802 -6.871 1.00 0.00 C ATOM 477 OE1 GLU A 31 38.288 -28.864 -5.928 1.00 0.00 O ATOM 478 OE2 GLU A 31 40.214 -29.378 -6.922 1.00 0.00 O ATOM 0 H GLU A 31 36.401 -28.851 -10.064 1.00 0.00 H new ATOM 0 HA GLU A 31 38.594 -26.948 -10.539 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.483 -29.711 -9.288 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.971 -28.834 -9.584 1.00 0.00 H new ATOM 0 HG2 GLU A 31 39.319 -27.036 -8.091 1.00 0.00 H new ATOM 0 HG3 GLU A 31 37.675 -27.632 -7.983 1.00 0.00 H new ATOM 485 N LYS A 32 39.331 -27.809 -12.697 1.00 0.00 N ATOM 486 CA LYS A 32 39.779 -28.270 -14.000 1.00 0.00 C ATOM 487 C LYS A 32 41.038 -29.121 -13.830 1.00 0.00 C ATOM 488 O LYS A 32 41.995 -28.699 -13.182 1.00 0.00 O ATOM 489 CB LYS A 32 39.959 -27.087 -14.954 1.00 0.00 C ATOM 490 CG LYS A 32 40.706 -27.513 -16.219 1.00 0.00 C ATOM 491 CD LYS A 32 40.337 -26.616 -17.402 1.00 0.00 C ATOM 492 CE LYS A 32 41.358 -26.751 -18.534 1.00 0.00 C ATOM 493 NZ LYS A 32 40.679 -27.067 -19.810 1.00 0.00 N ATOM 0 H LYS A 32 39.587 -26.847 -12.473 1.00 0.00 H new ATOM 0 HA LYS A 32 39.023 -28.907 -14.459 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.984 -26.680 -15.222 1.00 0.00 H new ATOM 0 HB3 LYS A 32 40.510 -26.291 -14.453 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.781 -27.466 -16.044 1.00 0.00 H new ATOM 0 HG3 LYS A 32 40.466 -28.550 -16.455 1.00 0.00 H new ATOM 0 HD2 LYS A 32 39.345 -26.882 -17.769 1.00 0.00 H new ATOM 0 HD3 LYS A 32 40.288 -25.578 -17.074 1.00 0.00 H new ATOM 0 HE2 LYS A 32 41.922 -25.824 -18.635 1.00 0.00 H new ATOM 0 HE3 LYS A 32 42.075 -27.536 -18.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 41.386 -27.155 -20.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.160 -27.963 -19.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 40.012 -26.305 -20.046 1.00 0.00 H new ATOM 507 N GLY A 33 41.000 -30.305 -14.424 1.00 0.00 N ATOM 508 CA GLY A 33 42.126 -31.219 -14.347 1.00 0.00 C ATOM 509 C GLY A 33 41.655 -32.648 -14.073 1.00 0.00 C ATOM 510 O GLY A 33 42.076 -33.586 -14.749 1.00 0.00 O ATOM 0 H GLY A 33 40.206 -30.652 -14.961 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.687 -31.190 -15.281 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.806 -30.899 -13.557 1.00 0.00 H new ATOM 514 N HIS A 34 40.787 -32.771 -13.079 1.00 0.00 N ATOM 515 CA HIS A 34 40.254 -34.071 -12.706 1.00 0.00 C ATOM 516 C HIS A 34 38.755 -34.117 -13.013 1.00 0.00 C ATOM 517 O HIS A 34 38.103 -33.078 -13.104 1.00 0.00 O ATOM 518 CB HIS A 34 40.570 -34.389 -11.244 1.00 0.00 C ATOM 519 CG HIS A 34 39.796 -33.552 -10.252 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.357 -32.486 -9.572 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.501 -33.637 -9.834 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.432 -31.960 -8.783 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.283 -32.674 -8.947 1.00 0.00 N ATOM 0 H HIS A 34 40.439 -31.992 -12.520 1.00 0.00 H new ATOM 0 HA HIS A 34 40.736 -34.849 -13.298 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.359 -35.442 -11.058 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.637 -34.243 -11.073 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.319 -32.160 -9.663 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.776 -34.364 -10.168 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.565 -31.114 -8.125 1.00 0.00 H new ATOM 531 N TRP A 35 38.252 -35.334 -13.164 1.00 0.00 N ATOM 532 CA TRP A 35 36.843 -35.530 -13.458 1.00 0.00 C ATOM 533 C TRP A 35 36.096 -35.660 -12.129 1.00 0.00 C ATOM 534 O TRP A 35 36.695 -35.992 -11.107 1.00 0.00 O ATOM 535 CB TRP A 35 36.638 -36.734 -14.380 1.00 0.00 C ATOM 536 CG TRP A 35 36.582 -36.378 -15.866 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.338 -35.494 -16.532 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.686 -36.935 -16.851 1.00 0.00 C ATOM 539 NE1 TRP A 35 36.997 -35.442 -17.869 1.00 0.00 N ATOM 540 CE2 TRP A 35 35.960 -36.346 -18.068 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.677 -37.905 -16.718 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.271 -36.660 -19.245 1.00 0.00 C ATOM 543 CZ3 TRP A 35 33.997 -38.208 -17.903 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.261 -37.625 -19.136 1.00 0.00 C ATOM 0 H TRP A 35 38.796 -36.194 -13.088 1.00 0.00 H new ATOM 0 HA TRP A 35 36.440 -34.675 -14.001 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.448 -37.445 -14.218 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.712 -37.237 -14.103 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.116 -34.897 -16.080 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.427 -34.850 -18.579 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.445 -38.379 -15.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.505 -36.184 -20.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.211 -38.947 -17.856 1.00 0.00 H new ATOM 0 HH2 TRP A 35 33.691 -37.914 -20.006 1.00 0.00 H new ATOM 555 N ALA A 36 34.800 -35.393 -12.186 1.00 0.00 N ATOM 556 CA ALA A 36 33.965 -35.476 -11.000 1.00 0.00 C ATOM 557 C ALA A 36 34.015 -36.902 -10.446 1.00 0.00 C ATOM 558 O ALA A 36 33.948 -37.103 -9.235 1.00 0.00 O ATOM 559 CB ALA A 36 32.542 -35.033 -11.345 1.00 0.00 C ATOM 0 H ALA A 36 34.307 -35.119 -13.036 1.00 0.00 H new ATOM 0 HA ALA A 36 34.334 -34.807 -10.223 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.916 -35.095 -10.455 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.558 -34.005 -11.706 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.136 -35.683 -12.120 1.00 0.00 H new ATOM 565 N LYS A 37 34.132 -37.854 -11.360 1.00 0.00 N ATOM 566 CA LYS A 37 34.190 -39.254 -10.978 1.00 0.00 C ATOM 567 C LYS A 37 35.497 -39.519 -10.226 1.00 0.00 C ATOM 568 O LYS A 37 35.680 -40.591 -9.651 1.00 0.00 O ATOM 569 CB LYS A 37 33.991 -40.152 -12.201 1.00 0.00 C ATOM 570 CG LYS A 37 32.518 -40.208 -12.607 1.00 0.00 C ATOM 571 CD LYS A 37 32.253 -39.329 -13.832 1.00 0.00 C ATOM 572 CE LYS A 37 32.208 -40.169 -15.110 1.00 0.00 C ATOM 573 NZ LYS A 37 33.542 -40.739 -15.402 1.00 0.00 N ATOM 0 H LYS A 37 34.188 -37.683 -12.364 1.00 0.00 H new ATOM 0 HA LYS A 37 33.375 -39.497 -10.297 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.587 -39.777 -13.033 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.349 -41.157 -11.980 1.00 0.00 H new ATOM 0 HG2 LYS A 37 32.236 -41.238 -12.826 1.00 0.00 H new ATOM 0 HG3 LYS A 37 31.895 -39.877 -11.776 1.00 0.00 H new ATOM 0 HD2 LYS A 37 31.308 -38.800 -13.707 1.00 0.00 H new ATOM 0 HD3 LYS A 37 33.033 -38.573 -13.917 1.00 0.00 H new ATOM 0 HE2 LYS A 37 31.479 -40.972 -14.999 1.00 0.00 H new ATOM 0 HE3 LYS A 37 31.878 -39.552 -15.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 33.641 -40.883 -16.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 34.279 -40.084 -15.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 33.644 -41.651 -14.913 1.00 0.00 H new ATOM 587 N ASP A 38 36.372 -38.524 -10.257 1.00 0.00 N ATOM 588 CA ASP A 38 37.655 -38.636 -9.585 1.00 0.00 C ATOM 589 C ASP A 38 37.872 -37.406 -8.701 1.00 0.00 C ATOM 590 O ASP A 38 39.008 -37.058 -8.384 1.00 0.00 O ATOM 591 CB ASP A 38 38.801 -38.700 -10.597 1.00 0.00 C ATOM 592 CG ASP A 38 39.855 -39.773 -10.314 1.00 0.00 C ATOM 593 OD1 ASP A 38 41.007 -39.378 -10.036 1.00 0.00 O ATOM 594 OD2 ASP A 38 39.482 -40.965 -10.383 1.00 0.00 O ATOM 0 H ASP A 38 36.217 -37.637 -10.737 1.00 0.00 H new ATOM 0 HA ASP A 38 37.647 -39.549 -8.990 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.382 -38.876 -11.587 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.293 -37.728 -10.628 1.00 0.00 H new ATOM 599 N CYS A 39 36.765 -36.783 -8.328 1.00 0.00 N ATOM 600 CA CYS A 39 36.820 -35.599 -7.487 1.00 0.00 C ATOM 601 C CYS A 39 37.336 -36.014 -6.107 1.00 0.00 C ATOM 602 O CYS A 39 36.862 -36.992 -5.531 1.00 0.00 O ATOM 603 CB CYS A 39 35.460 -34.902 -7.401 1.00 0.00 C ATOM 604 SG CYS A 39 35.636 -33.291 -6.550 1.00 0.00 S ATOM 0 H CYS A 39 35.824 -37.075 -8.592 1.00 0.00 H new ATOM 0 HA CYS A 39 37.501 -34.870 -7.925 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.055 -34.752 -8.402 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.752 -35.532 -6.862 1.00 0.00 H new ATOM 0 HG CYS A 39 34.496 -32.950 -6.026 1.00 0.00 H new ATOM 609 N PRO A 40 38.327 -35.230 -5.604 1.00 0.00 N ATOM 610 CA PRO A 40 38.912 -35.506 -4.304 1.00 0.00 C ATOM 611 C PRO A 40 37.965 -35.091 -3.176 1.00 0.00 C ATOM 612 O PRO A 40 38.294 -35.236 -2.000 1.00 0.00 O ATOM 613 CB PRO A 40 40.224 -34.737 -4.292 1.00 0.00 C ATOM 614 CG PRO A 40 40.105 -33.694 -5.391 1.00 0.00 C ATOM 615 CD PRO A 40 38.914 -34.065 -6.259 1.00 0.00 C ATOM 0 HA PRO A 40 39.087 -36.569 -4.139 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.392 -34.266 -3.323 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.068 -35.402 -4.474 1.00 0.00 H new ATOM 0 HG2 PRO A 40 39.970 -32.701 -4.962 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.017 -33.662 -5.987 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.199 -33.244 -6.323 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.224 -34.298 -7.278 1.00 0.00 H new