USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 162 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= -2.32 USER MOD Set 1.2: A 29 CYS SG : rot -51:sc= -1.47! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -9.26! C(o=-15!,f=-15!) USER MOD Set 1.4: A 39 CYS SG : rot 86:sc= -1.87 USER MOD Single : A 25 GLN : amide:sc= -0.308 K(o=-0.31,f=-1.7!) 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 Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -108:sc= -0.151 (180deg=-2.04!) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.808 10.189 -24.603 1.00 0.00 N ATOM 333 CA ASP A 22 -20.886 10.059 -23.638 1.00 0.00 C ATOM 334 C ASP A 22 -20.296 9.858 -22.242 1.00 0.00 C ATOM 335 O ASP A 22 -19.257 9.217 -22.090 1.00 0.00 O ATOM 336 CB ASP A 22 -21.768 8.850 -23.958 1.00 0.00 C ATOM 337 CG ASP A 22 -23.125 9.185 -24.580 1.00 0.00 C ATOM 338 OD1 ASP A 22 -23.254 10.323 -25.081 1.00 0.00 O ATOM 339 OD2 ASP A 22 -24.002 8.296 -24.541 1.00 0.00 O ATOM 0 HA ASP A 22 -21.488 10.967 -23.681 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.226 8.194 -24.639 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.935 8.288 -23.039 1.00 0.00 H new ATOM 344 N ARG A 23 -20.982 10.418 -21.257 1.00 0.00 N ATOM 345 CA ARG A 23 -20.538 10.308 -19.878 1.00 0.00 C ATOM 346 C ARG A 23 -20.540 8.842 -19.435 1.00 0.00 C ATOM 347 O ARG A 23 -19.995 8.507 -18.384 1.00 0.00 O ATOM 348 CB ARG A 23 -21.438 11.118 -18.943 1.00 0.00 C ATOM 349 CG ARG A 23 -20.882 12.527 -18.732 1.00 0.00 C ATOM 350 CD ARG A 23 -19.456 12.478 -18.182 1.00 0.00 C ATOM 351 NE ARG A 23 -19.313 13.428 -17.057 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.137 13.811 -16.541 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.995 13.327 -17.047 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.104 14.678 -15.520 1.00 0.00 N ATOM 0 H ARG A 23 -21.843 10.950 -21.387 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.525 10.706 -19.823 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -22.443 11.179 -19.362 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.523 10.609 -17.983 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.893 13.071 -19.677 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -21.523 13.075 -18.041 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -19.221 11.468 -17.847 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.745 12.726 -18.970 1.00 0.00 H new ATOM 0 HE ARG A 23 -20.163 13.816 -16.648 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -17.021 12.667 -17.825 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.100 13.618 -16.655 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.974 15.046 -15.136 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.209 14.970 -15.127 1.00 0.00 H new ATOM 368 N ASP A 24 -21.159 8.010 -20.259 1.00 0.00 N ATOM 369 CA ASP A 24 -21.239 6.589 -19.965 1.00 0.00 C ATOM 370 C ASP A 24 -20.595 5.799 -21.106 1.00 0.00 C ATOM 371 O ASP A 24 -21.020 4.687 -21.413 1.00 0.00 O ATOM 372 CB ASP A 24 -22.694 6.134 -19.838 1.00 0.00 C ATOM 373 CG ASP A 24 -23.535 6.294 -21.107 1.00 0.00 C ATOM 374 OD1 ASP A 24 -22.919 6.345 -22.193 1.00 0.00 O ATOM 375 OD2 ASP A 24 -24.774 6.362 -20.961 1.00 0.00 O ATOM 0 H ASP A 24 -21.610 8.292 -21.130 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.721 6.410 -19.023 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -22.706 5.085 -19.542 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -23.166 6.698 -19.034 1.00 0.00 H new ATOM 380 N GLN A 25 -19.580 6.406 -21.704 1.00 0.00 N ATOM 381 CA GLN A 25 -18.873 5.774 -22.805 1.00 0.00 C ATOM 382 C GLN A 25 -17.502 5.279 -22.340 1.00 0.00 C ATOM 383 O GLN A 25 -17.115 5.496 -21.193 1.00 0.00 O ATOM 384 CB GLN A 25 -18.737 6.730 -23.991 1.00 0.00 C ATOM 385 CG GLN A 25 -18.891 5.984 -25.318 1.00 0.00 C ATOM 386 CD GLN A 25 -17.888 6.495 -26.354 1.00 0.00 C ATOM 387 OE1 GLN A 25 -16.809 6.966 -26.032 1.00 0.00 O ATOM 388 NE2 GLN A 25 -18.302 6.378 -27.612 1.00 0.00 N ATOM 0 H GLN A 25 -19.230 7.329 -21.447 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.455 4.915 -23.139 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.492 7.513 -23.920 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.765 7.221 -23.957 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -18.742 4.916 -25.158 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -19.906 6.111 -25.695 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -19.217 5.974 -27.812 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -17.704 6.692 -28.377 1.00 0.00 H new ATOM 397 N CYS A 26 -16.804 4.622 -23.256 1.00 0.00 N ATOM 398 CA CYS A 26 -15.484 4.096 -22.954 1.00 0.00 C ATOM 399 C CYS A 26 -14.479 4.739 -23.912 1.00 0.00 C ATOM 400 O CYS A 26 -14.656 4.689 -25.128 1.00 0.00 O ATOM 401 CB CYS A 26 -15.453 2.567 -23.037 1.00 0.00 C ATOM 402 SG CYS A 26 -13.755 1.958 -22.729 1.00 0.00 S ATOM 0 H CYS A 26 -17.128 4.442 -24.206 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.216 4.346 -21.927 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.139 2.141 -22.305 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.792 2.241 -24.020 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.809 0.806 -22.130 1.00 0.00 H new ATOM 407 N ALA A 27 -13.446 5.327 -23.327 1.00 0.00 N ATOM 408 CA ALA A 27 -12.414 5.980 -24.113 1.00 0.00 C ATOM 409 C ALA A 27 -11.241 5.016 -24.307 1.00 0.00 C ATOM 410 O ALA A 27 -10.086 5.438 -24.344 1.00 0.00 O ATOM 411 CB ALA A 27 -11.991 7.280 -23.424 1.00 0.00 C ATOM 0 H ALA A 27 -13.302 5.365 -22.318 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.793 6.243 -25.100 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.216 7.769 -24.014 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.852 7.942 -23.336 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.602 7.056 -22.431 1.00 0.00 H new ATOM 417 N TYR A 28 -11.579 3.741 -24.427 1.00 0.00 N ATOM 418 CA TYR A 28 -10.569 2.713 -24.617 1.00 0.00 C ATOM 419 C TYR A 28 -10.899 1.835 -25.825 1.00 0.00 C ATOM 420 O TYR A 28 -10.081 1.684 -26.731 1.00 0.00 O ATOM 421 CB TYR A 28 -10.601 1.852 -23.352 1.00 0.00 C ATOM 422 CG TYR A 28 -9.297 1.101 -23.079 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.233 1.754 -22.489 1.00 0.00 C ATOM 424 CD2 TYR A 28 -9.182 -0.231 -23.422 1.00 0.00 C ATOM 425 CE1 TYR A 28 -7.005 1.046 -22.232 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.955 -0.939 -23.165 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.927 -0.266 -22.583 1.00 0.00 C ATOM 428 OH TYR A 28 -5.769 -0.934 -22.340 1.00 0.00 O ATOM 0 H TYR A 28 -12.538 3.396 -24.396 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.592 3.163 -24.793 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.828 2.489 -22.497 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.413 1.130 -23.436 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.321 2.796 -22.220 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.013 -0.743 -23.884 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.166 1.545 -21.771 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.853 -1.981 -23.429 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.857 -1.862 -22.641 1.00 0.00 H new ATOM 438 N CYS A 29 -12.101 1.279 -25.801 1.00 0.00 N ATOM 439 CA CYS A 29 -12.552 0.421 -26.883 1.00 0.00 C ATOM 440 C CYS A 29 -13.587 1.188 -27.707 1.00 0.00 C ATOM 441 O CYS A 29 -13.793 0.893 -28.884 1.00 0.00 O ATOM 442 CB CYS A 29 -13.107 -0.905 -26.359 1.00 0.00 C ATOM 443 SG CYS A 29 -14.553 -0.597 -25.282 1.00 0.00 S ATOM 0 H CYS A 29 -12.777 1.406 -25.048 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.706 0.159 -27.519 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.395 -1.543 -27.194 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.335 -1.437 -25.802 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.242 0.286 -24.380 1.00 0.00 H new ATOM 448 N LYS A 30 -14.214 2.157 -27.056 1.00 0.00 N ATOM 449 CA LYS A 30 -15.224 2.969 -27.713 1.00 0.00 C ATOM 450 C LYS A 30 -16.603 2.349 -27.477 1.00 0.00 C ATOM 451 O LYS A 30 -17.522 2.551 -28.270 1.00 0.00 O ATOM 452 CB LYS A 30 -14.880 3.159 -29.192 1.00 0.00 C ATOM 453 CG LYS A 30 -15.317 4.541 -29.683 1.00 0.00 C ATOM 454 CD LYS A 30 -14.120 5.344 -30.195 1.00 0.00 C ATOM 455 CE LYS A 30 -14.020 6.693 -29.480 1.00 0.00 C ATOM 456 NZ LYS A 30 -14.498 7.783 -30.361 1.00 0.00 N ATOM 0 H LYS A 30 -14.042 2.398 -26.080 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.246 3.971 -27.284 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.806 3.040 -29.338 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.370 2.387 -29.785 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.054 4.432 -30.479 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.803 5.083 -28.871 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.203 4.776 -30.039 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.217 5.504 -31.269 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.612 6.671 -28.565 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.987 6.880 -29.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.423 8.692 -29.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.916 7.813 -31.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.491 7.611 -30.619 1.00 0.00 H new ATOM 470 N GLU A 31 -16.704 1.607 -26.384 1.00 0.00 N ATOM 471 CA GLU A 31 -17.956 0.957 -26.034 1.00 0.00 C ATOM 472 C GLU A 31 -18.788 1.863 -25.126 1.00 0.00 C ATOM 473 O GLU A 31 -18.279 2.844 -24.586 1.00 0.00 O ATOM 474 CB GLU A 31 -17.702 -0.399 -25.374 1.00 0.00 C ATOM 475 CG GLU A 31 -19.000 -1.201 -25.250 1.00 0.00 C ATOM 476 CD GLU A 31 -19.684 -0.933 -23.909 1.00 0.00 C ATOM 477 OE1 GLU A 31 -19.206 -0.023 -23.198 1.00 0.00 O ATOM 478 OE2 GLU A 31 -20.671 -1.646 -23.623 1.00 0.00 O ATOM 0 H GLU A 31 -15.940 1.441 -25.729 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.520 0.778 -26.950 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.977 -0.963 -25.961 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -17.266 -0.251 -24.386 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -19.674 -0.937 -26.065 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -18.785 -2.265 -25.346 1.00 0.00 H new ATOM 485 N LYS A 32 -20.056 1.503 -24.985 1.00 0.00 N ATOM 486 CA LYS A 32 -20.964 2.271 -24.151 1.00 0.00 C ATOM 487 C LYS A 32 -21.568 1.355 -23.085 1.00 0.00 C ATOM 488 O LYS A 32 -22.079 0.282 -23.399 1.00 0.00 O ATOM 489 CB LYS A 32 -22.009 2.983 -25.012 1.00 0.00 C ATOM 490 CG LYS A 32 -21.414 4.226 -25.679 1.00 0.00 C ATOM 491 CD LYS A 32 -22.180 4.583 -26.955 1.00 0.00 C ATOM 492 CE LYS A 32 -22.928 5.908 -26.793 1.00 0.00 C ATOM 493 NZ LYS A 32 -24.241 5.847 -27.475 1.00 0.00 N ATOM 0 H LYS A 32 -20.475 0.689 -25.435 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.425 3.060 -23.627 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.383 2.300 -25.775 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -22.861 3.269 -24.395 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -21.445 5.066 -24.985 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -20.365 4.048 -25.918 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -21.486 4.653 -27.792 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -22.887 3.789 -27.193 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -23.071 6.125 -25.734 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -22.333 6.722 -27.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -24.736 6.754 -27.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -24.098 5.661 -28.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -24.812 5.083 -27.060 1.00 0.00 H new ATOM 507 N GLY A 33 -21.488 1.813 -21.844 1.00 0.00 N ATOM 508 CA GLY A 33 -22.021 1.049 -20.728 1.00 0.00 C ATOM 509 C GLY A 33 -20.979 0.903 -19.617 1.00 0.00 C ATOM 510 O GLY A 33 -21.331 0.772 -18.445 1.00 0.00 O ATOM 0 H GLY A 33 -21.062 2.703 -21.587 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.910 1.543 -20.336 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.331 0.063 -21.073 1.00 0.00 H new ATOM 514 N HIS A 34 -19.719 0.930 -20.024 1.00 0.00 N ATOM 515 CA HIS A 34 -18.623 0.802 -19.078 1.00 0.00 C ATOM 516 C HIS A 34 -17.616 1.932 -19.302 1.00 0.00 C ATOM 517 O HIS A 34 -17.620 2.571 -20.353 1.00 0.00 O ATOM 518 CB HIS A 34 -17.987 -0.587 -19.167 1.00 0.00 C ATOM 519 CG HIS A 34 -17.188 -0.815 -20.427 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.690 -1.504 -21.518 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.920 -0.440 -20.759 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.756 -1.536 -22.458 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.660 -0.878 -21.985 1.00 0.00 N ATOM 0 H HIS A 34 -19.432 1.039 -20.997 1.00 0.00 H new ATOM 0 HA HIS A 34 -19.003 0.898 -18.061 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.337 -0.734 -18.305 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.773 -1.340 -19.106 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.620 -1.917 -21.587 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.242 0.119 -20.131 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.847 -2.002 -23.428 1.00 0.00 H new ATOM 531 N TRP A 35 -16.778 2.142 -18.298 1.00 0.00 N ATOM 532 CA TRP A 35 -15.767 3.184 -18.373 1.00 0.00 C ATOM 533 C TRP A 35 -14.448 2.532 -18.795 1.00 0.00 C ATOM 534 O TRP A 35 -14.271 1.325 -18.643 1.00 0.00 O ATOM 535 CB TRP A 35 -15.662 3.943 -17.049 1.00 0.00 C ATOM 536 CG TRP A 35 -16.607 5.141 -16.943 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.851 5.257 -17.427 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.330 6.398 -16.289 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.394 6.492 -17.133 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.441 7.207 -16.419 1.00 0.00 C ATOM 541 CE3 TRP A 35 -15.181 6.835 -15.608 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.510 8.503 -15.896 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -15.265 8.134 -15.091 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.376 8.961 -15.214 1.00 0.00 C ATOM 0 H TRP A 35 -16.778 1.609 -17.428 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.039 3.933 -19.116 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.871 3.255 -16.230 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.637 4.290 -16.921 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.364 4.482 -17.978 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.325 6.819 -17.393 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.302 6.218 -15.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.391 9.117 -16.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.407 8.520 -14.560 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -16.364 9.952 -14.785 1.00 0.00 H new ATOM 555 N ALA A 36 -13.557 3.361 -19.317 1.00 0.00 N ATOM 556 CA ALA A 36 -12.259 2.882 -19.762 1.00 0.00 C ATOM 557 C ALA A 36 -11.522 2.247 -18.581 1.00 0.00 C ATOM 558 O ALA A 36 -10.797 1.268 -18.751 1.00 0.00 O ATOM 559 CB ALA A 36 -11.474 4.037 -20.387 1.00 0.00 C ATOM 0 H ALA A 36 -13.708 4.362 -19.442 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.375 2.116 -20.528 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.501 3.677 -20.720 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -12.026 4.433 -21.239 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.335 4.825 -19.647 1.00 0.00 H new ATOM 565 N LYS A 37 -11.733 2.832 -17.411 1.00 0.00 N ATOM 566 CA LYS A 37 -11.097 2.337 -16.202 1.00 0.00 C ATOM 567 C LYS A 37 -11.690 0.972 -15.842 1.00 0.00 C ATOM 568 O LYS A 37 -11.191 0.293 -14.946 1.00 0.00 O ATOM 569 CB LYS A 37 -11.204 3.369 -15.078 1.00 0.00 C ATOM 570 CG LYS A 37 -10.105 4.427 -15.199 1.00 0.00 C ATOM 571 CD LYS A 37 -10.616 5.801 -14.762 1.00 0.00 C ATOM 572 CE LYS A 37 -10.621 6.782 -15.936 1.00 0.00 C ATOM 573 NZ LYS A 37 -10.587 8.177 -15.446 1.00 0.00 N ATOM 0 H LYS A 37 -12.335 3.644 -17.275 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.030 2.189 -16.366 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.182 3.849 -15.112 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.128 2.869 -14.112 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.251 4.141 -14.585 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.755 4.476 -16.230 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.624 5.707 -14.358 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.987 6.189 -13.961 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.760 6.595 -16.578 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.512 6.626 -16.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.591 8.830 -16.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.422 8.357 -14.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.724 8.327 -14.885 1.00 0.00 H new ATOM 587 N ASP A 38 -12.744 0.613 -16.558 1.00 0.00 N ATOM 588 CA ASP A 38 -13.410 -0.657 -16.325 1.00 0.00 C ATOM 589 C ASP A 38 -13.572 -1.394 -17.656 1.00 0.00 C ATOM 590 O ASP A 38 -14.382 -2.313 -17.767 1.00 0.00 O ATOM 591 CB ASP A 38 -14.803 -0.448 -15.728 1.00 0.00 C ATOM 592 CG ASP A 38 -15.179 -1.422 -14.609 1.00 0.00 C ATOM 593 OD1 ASP A 38 -14.296 -1.683 -13.764 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.341 -1.882 -14.625 1.00 0.00 O ATOM 0 H ASP A 38 -13.154 1.180 -17.301 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.802 -1.233 -15.628 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.867 0.569 -15.341 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.541 -0.533 -16.526 1.00 0.00 H new ATOM 599 N CYS A 39 -12.788 -0.963 -18.635 1.00 0.00 N ATOM 600 CA CYS A 39 -12.836 -1.571 -19.954 1.00 0.00 C ATOM 601 C CYS A 39 -12.511 -3.058 -19.808 1.00 0.00 C ATOM 602 O CYS A 39 -11.540 -3.425 -19.148 1.00 0.00 O ATOM 603 CB CYS A 39 -11.889 -0.872 -20.932 1.00 0.00 C ATOM 604 SG CYS A 39 -12.154 -1.514 -22.625 1.00 0.00 S ATOM 0 H CYS A 39 -12.117 -0.201 -18.541 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.835 -1.459 -20.375 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.061 0.204 -20.911 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.855 -1.036 -20.630 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.117 -0.852 -23.194 1.00 0.00 H new ATOM 609 N PRO A 40 -13.364 -3.899 -20.454 1.00 0.00 N ATOM 610 CA PRO A 40 -13.177 -5.338 -20.403 1.00 0.00 C ATOM 611 C PRO A 40 -12.016 -5.773 -21.301 1.00 0.00 C ATOM 612 O PRO A 40 -11.714 -6.961 -21.398 1.00 0.00 O ATOM 613 CB PRO A 40 -14.512 -5.924 -20.835 1.00 0.00 C ATOM 614 CG PRO A 40 -15.246 -4.804 -21.554 1.00 0.00 C ATOM 615 CD PRO A 40 -14.524 -3.501 -21.245 1.00 0.00 C ATOM 0 HA PRO A 40 -12.904 -5.691 -19.408 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.368 -6.781 -21.492 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -15.081 -6.275 -19.974 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.262 -4.986 -22.629 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.283 -4.753 -21.224 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.223 -2.989 -22.159 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -15.165 -2.815 -20.691 1.00 0.00 H new ATOM 623 N LYS A 41 -11.398 -4.787 -21.932 1.00 0.00 N ATOM 624 CA LYS A 41 -10.277 -5.051 -22.818 1.00 0.00 C ATOM 625 C LYS A 41 -8.970 -4.919 -22.034 1.00 0.00 C ATOM 626 O LYS A 41 -7.938 -5.447 -22.445 1.00 0.00 O ATOM 627 CB LYS A 41 -10.347 -4.152 -24.054 1.00 0.00 C ATOM 628 CG LYS A 41 -9.889 -4.905 -25.306 1.00 0.00 C ATOM 629 CD LYS A 41 -9.565 -3.932 -26.443 1.00 0.00 C ATOM 630 CE LYS A 41 -8.266 -4.327 -27.148 1.00 0.00 C ATOM 631 NZ LYS A 41 -8.547 -5.233 -28.284 1.00 0.00 N ATOM 0 H LYS A 41 -11.652 -3.803 -21.848 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.321 -6.073 -23.194 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.368 -3.796 -24.192 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.721 -3.273 -23.905 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.009 -5.504 -25.073 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.669 -5.596 -25.625 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -10.384 -3.921 -27.162 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.475 -2.921 -26.047 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.754 -3.434 -27.506 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.596 -4.817 -26.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.654 -5.491 -28.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.016 -6.093 -27.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.168 -4.753 -28.966 1.00 0.00 H new ATOM 645 N LYS A 42 -9.056 -4.208 -20.918 1.00 0.00 N ATOM 646 CA LYS A 42 -7.894 -4.000 -20.072 1.00 0.00 C ATOM 647 C LYS A 42 -7.262 -5.352 -19.739 1.00 0.00 C ATOM 648 O LYS A 42 -7.815 -6.125 -18.958 1.00 0.00 O ATOM 649 CB LYS A 42 -8.270 -3.175 -18.840 1.00 0.00 C ATOM 650 CG LYS A 42 -8.169 -1.676 -19.131 1.00 0.00 C ATOM 651 CD LYS A 42 -8.225 -0.861 -17.837 1.00 0.00 C ATOM 652 CE LYS A 42 -7.287 0.345 -17.909 1.00 0.00 C ATOM 653 NZ LYS A 42 -7.635 1.336 -16.866 1.00 0.00 N ATOM 0 H LYS A 42 -9.913 -3.769 -20.581 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.138 -3.417 -20.598 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.285 -3.421 -18.529 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.612 -3.433 -18.011 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.238 -1.466 -19.657 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.983 -1.374 -19.790 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.246 -0.522 -17.660 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.948 -1.492 -16.993 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.255 0.019 -17.779 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.354 0.807 -18.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.076 2.167 -17.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.301 0.910 -16.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.773 1.629 -16.364 1.00 0.00 H new