USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=10 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 25 GLN :FLIP amide:sc= -1.92! C(o=-4.1!,f=-1.5!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -155:sc= 0.472 (180deg=-0.0525) USER MOD Set 2.1: A 26 CYS SG : rot 136:sc= -2.19 USER MOD Set 2.2: A 29 CYS SG : rot -51:sc= -2.57! USER MOD Set 2.3: A 34 HIS :FLIP no HE2:sc= -3.11 F(o=-12!,f=-9.5) USER MOD Set 2.4: A 39 CYS SG : rot 110:sc= -1.66 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 149:sc= -0.118 (180deg=-0.816) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -107:sc= -0.916 (180deg=-3.03!) USER MOD Single : A 42 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.43) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.457 9.810 -24.716 1.00 0.00 N ATOM 333 CA ASP A 22 -20.556 9.930 -23.773 1.00 0.00 C ATOM 334 C ASP A 22 -20.013 9.818 -22.347 1.00 0.00 C ATOM 335 O ASP A 22 -18.989 9.177 -22.116 1.00 0.00 O ATOM 336 CB ASP A 22 -21.582 8.812 -23.977 1.00 0.00 C ATOM 337 CG ASP A 22 -23.043 9.258 -23.922 1.00 0.00 C ATOM 338 OD1 ASP A 22 -23.299 10.288 -23.259 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.874 8.561 -24.544 1.00 0.00 O ATOM 0 HA ASP A 22 -21.036 10.895 -23.936 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.397 8.342 -24.943 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.422 8.049 -23.215 1.00 0.00 H new ATOM 344 N ARG A 23 -20.725 10.453 -21.426 1.00 0.00 N ATOM 345 CA ARG A 23 -20.327 10.434 -20.029 1.00 0.00 C ATOM 346 C ARG A 23 -20.437 9.016 -19.466 1.00 0.00 C ATOM 347 O ARG A 23 -19.995 8.751 -18.348 1.00 0.00 O ATOM 348 CB ARG A 23 -21.198 11.376 -19.196 1.00 0.00 C ATOM 349 CG ARG A 23 -20.653 12.805 -19.236 1.00 0.00 C ATOM 350 CD ARG A 23 -19.181 12.842 -18.821 1.00 0.00 C ATOM 351 NE ARG A 23 -18.916 14.046 -18.000 1.00 0.00 N ATOM 352 CZ ARG A 23 -17.693 14.532 -17.752 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.613 13.921 -18.260 1.00 0.00 N ATOM 354 NH2 ARG A 23 -17.547 15.629 -16.997 1.00 0.00 N ATOM 0 H ARG A 23 -21.574 10.983 -21.621 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.292 10.771 -19.974 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -22.220 11.362 -19.574 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.235 11.026 -18.164 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.761 13.211 -20.242 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -21.238 13.440 -18.571 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.931 11.944 -18.256 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.545 12.848 -19.706 1.00 0.00 H new ATOM 0 HE ARG A 23 -19.715 14.536 -17.598 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.723 13.086 -18.835 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.682 14.291 -18.071 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.368 16.095 -16.610 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.615 15.998 -16.809 1.00 0.00 H new ATOM 368 N ASP A 24 -21.032 8.141 -20.263 1.00 0.00 N ATOM 369 CA ASP A 24 -21.206 6.756 -19.858 1.00 0.00 C ATOM 370 C ASP A 24 -20.617 5.837 -20.930 1.00 0.00 C ATOM 371 O ASP A 24 -21.068 4.706 -21.099 1.00 0.00 O ATOM 372 CB ASP A 24 -22.689 6.411 -19.702 1.00 0.00 C ATOM 373 CG ASP A 24 -23.382 7.064 -18.505 1.00 0.00 C ATOM 374 OD1 ASP A 24 -23.121 6.599 -17.374 1.00 0.00 O ATOM 375 OD2 ASP A 24 -24.157 8.015 -18.748 1.00 0.00 O ATOM 0 H ASP A 24 -21.400 8.364 -21.188 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.700 6.618 -18.902 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -23.213 6.706 -20.611 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.788 5.329 -19.614 1.00 0.00 H new ATOM 380 N GLN A 25 -19.617 6.358 -21.626 1.00 0.00 N ATOM 381 CA GLN A 25 -18.962 5.599 -22.678 1.00 0.00 C ATOM 382 C GLN A 25 -17.565 5.166 -22.228 1.00 0.00 C ATOM 383 O GLN A 25 -17.179 5.394 -21.082 1.00 0.00 O ATOM 384 CB GLN A 25 -18.893 6.406 -23.976 1.00 0.00 C ATOM 385 CG GLN A 25 -20.107 6.121 -24.863 1.00 0.00 C ATOM 386 CD GLN A 25 -19.966 6.807 -26.223 1.00 0.00 C ATOM 387 OE1 GLN A 25 -21.077 6.792 -26.954 1.00 0.00 O flip ATOM 388 NE2 GLN A 25 -18.918 7.318 -26.583 1.00 0.00 N flip ATOM 0 H GLN A 25 -19.244 7.297 -21.482 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.553 4.705 -22.876 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -18.849 7.470 -23.745 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.978 6.158 -24.514 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -20.214 5.045 -25.004 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -21.013 6.470 -24.368 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -18.102 7.294 -25.971 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -18.858 7.770 -27.496 1.00 0.00 H new ATOM 397 N CYS A 26 -16.846 4.547 -23.151 1.00 0.00 N ATOM 398 CA CYS A 26 -15.500 4.080 -22.864 1.00 0.00 C ATOM 399 C CYS A 26 -14.529 4.808 -23.796 1.00 0.00 C ATOM 400 O CYS A 26 -14.813 4.983 -24.980 1.00 0.00 O ATOM 401 CB CYS A 26 -15.389 2.560 -22.999 1.00 0.00 C ATOM 402 SG CYS A 26 -13.651 2.036 -22.765 1.00 0.00 S ATOM 0 H CYS A 26 -17.170 4.357 -24.099 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.247 4.307 -21.829 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.027 2.074 -22.261 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.743 2.247 -23.981 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.614 0.985 -22.000 1.00 0.00 H new ATOM 407 N ALA A 27 -13.404 5.213 -23.225 1.00 0.00 N ATOM 408 CA ALA A 27 -12.390 5.918 -23.989 1.00 0.00 C ATOM 409 C ALA A 27 -11.202 4.985 -24.234 1.00 0.00 C ATOM 410 O ALA A 27 -10.049 5.412 -24.170 1.00 0.00 O ATOM 411 CB ALA A 27 -11.986 7.193 -23.248 1.00 0.00 C ATOM 0 H ALA A 27 -13.173 5.066 -22.242 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.781 6.217 -24.961 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.225 7.722 -23.822 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.859 7.834 -23.125 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.586 6.933 -22.268 1.00 0.00 H new ATOM 417 N TYR A 28 -11.522 3.731 -24.512 1.00 0.00 N ATOM 418 CA TYR A 28 -10.496 2.734 -24.767 1.00 0.00 C ATOM 419 C TYR A 28 -10.865 1.861 -25.968 1.00 0.00 C ATOM 420 O TYR A 28 -10.070 1.706 -26.894 1.00 0.00 O ATOM 421 CB TYR A 28 -10.438 1.858 -23.514 1.00 0.00 C ATOM 422 CG TYR A 28 -9.047 1.299 -23.210 1.00 0.00 C ATOM 423 CD1 TYR A 28 -7.953 2.140 -23.194 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.887 -0.048 -22.950 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.644 1.614 -22.907 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.577 -0.574 -22.663 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.520 0.282 -22.656 1.00 0.00 C ATOM 428 OH TYR A 28 -5.283 -0.215 -22.385 1.00 0.00 O ATOM 0 H TYR A 28 -12.479 3.381 -24.567 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.542 3.213 -24.987 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.779 2.442 -22.659 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.134 1.028 -23.631 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.079 3.193 -23.397 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.743 -0.706 -22.962 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.780 2.262 -22.891 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.437 -1.625 -22.458 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.346 -1.180 -22.225 1.00 0.00 H new ATOM 438 N CYS A 29 -12.071 1.316 -25.914 1.00 0.00 N ATOM 439 CA CYS A 29 -12.555 0.463 -26.987 1.00 0.00 C ATOM 440 C CYS A 29 -13.665 1.210 -27.730 1.00 0.00 C ATOM 441 O CYS A 29 -13.955 0.906 -28.887 1.00 0.00 O ATOM 442 CB CYS A 29 -13.033 -0.891 -26.461 1.00 0.00 C ATOM 443 SG CYS A 29 -14.491 -0.664 -25.377 1.00 0.00 S ATOM 0 H CYS A 29 -12.728 1.448 -25.145 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.740 0.244 -27.677 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.288 -1.545 -27.295 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.231 -1.379 -25.908 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.231 0.244 -24.484 1.00 0.00 H new ATOM 448 N LYS A 30 -14.254 2.172 -27.037 1.00 0.00 N ATOM 449 CA LYS A 30 -15.325 2.965 -27.617 1.00 0.00 C ATOM 450 C LYS A 30 -16.669 2.303 -27.306 1.00 0.00 C ATOM 451 O LYS A 30 -17.644 2.499 -28.030 1.00 0.00 O ATOM 452 CB LYS A 30 -15.079 3.186 -29.111 1.00 0.00 C ATOM 453 CG LYS A 30 -15.662 4.524 -29.571 1.00 0.00 C ATOM 454 CD LYS A 30 -15.052 5.686 -28.786 1.00 0.00 C ATOM 455 CE LYS A 30 -14.494 6.752 -29.731 1.00 0.00 C ATOM 456 NZ LYS A 30 -15.524 7.168 -30.709 1.00 0.00 N ATOM 0 H LYS A 30 -14.010 2.421 -26.078 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.348 3.959 -27.171 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -14.008 3.163 -29.314 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.529 2.374 -29.681 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.473 4.661 -30.636 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.744 4.519 -29.438 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -15.808 6.129 -28.138 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.256 5.315 -28.140 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.159 7.616 -29.157 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.622 6.361 -30.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.374 8.164 -30.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.454 6.574 -31.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.468 7.058 -30.287 1.00 0.00 H new ATOM 470 N GLU A 31 -16.678 1.533 -26.227 1.00 0.00 N ATOM 471 CA GLU A 31 -17.886 0.841 -25.812 1.00 0.00 C ATOM 472 C GLU A 31 -18.793 1.786 -25.020 1.00 0.00 C ATOM 473 O GLU A 31 -18.323 2.767 -24.445 1.00 0.00 O ATOM 474 CB GLU A 31 -17.550 -0.408 -24.996 1.00 0.00 C ATOM 475 CG GLU A 31 -18.820 -1.077 -24.469 1.00 0.00 C ATOM 476 CD GLU A 31 -19.707 -1.555 -25.621 1.00 0.00 C ATOM 477 OE1 GLU A 31 -19.128 -2.021 -26.625 1.00 0.00 O ATOM 478 OE2 GLU A 31 -20.943 -1.443 -25.470 1.00 0.00 O ATOM 0 H GLU A 31 -15.868 1.374 -25.628 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.421 0.518 -26.705 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.994 -1.112 -25.615 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -16.904 -0.138 -24.161 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -18.554 -1.923 -23.835 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -19.374 -0.374 -23.846 1.00 0.00 H new ATOM 485 N LYS A 32 -20.077 1.458 -25.015 1.00 0.00 N ATOM 486 CA LYS A 32 -21.053 2.265 -24.303 1.00 0.00 C ATOM 487 C LYS A 32 -21.662 1.437 -23.169 1.00 0.00 C ATOM 488 O LYS A 32 -22.326 0.432 -23.417 1.00 0.00 O ATOM 489 CB LYS A 32 -22.089 2.833 -25.275 1.00 0.00 C ATOM 490 CG LYS A 32 -23.299 3.392 -24.522 1.00 0.00 C ATOM 491 CD LYS A 32 -23.606 4.823 -24.965 1.00 0.00 C ATOM 492 CE LYS A 32 -24.413 4.834 -26.264 1.00 0.00 C ATOM 493 NZ LYS A 32 -23.519 5.029 -27.428 1.00 0.00 N ATOM 0 H LYS A 32 -20.464 0.644 -25.493 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.572 3.129 -23.845 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -21.635 3.620 -25.877 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -22.413 2.053 -25.963 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -24.168 2.758 -24.700 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -23.105 3.373 -23.450 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.163 5.338 -24.182 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -22.675 5.371 -25.107 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -24.957 3.895 -26.369 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -25.156 5.631 -26.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -24.057 5.448 -28.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -22.739 5.665 -27.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -23.131 4.111 -27.726 1.00 0.00 H new ATOM 507 N GLY A 33 -21.415 1.891 -21.950 1.00 0.00 N ATOM 508 CA GLY A 33 -21.930 1.206 -20.777 1.00 0.00 C ATOM 509 C GLY A 33 -20.871 1.132 -19.675 1.00 0.00 C ATOM 510 O GLY A 33 -21.181 1.315 -18.499 1.00 0.00 O ATOM 0 H GLY A 33 -20.864 2.726 -21.749 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.811 1.728 -20.405 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.247 0.199 -21.049 1.00 0.00 H new ATOM 514 N HIS A 34 -19.644 0.862 -20.096 1.00 0.00 N ATOM 515 CA HIS A 34 -18.537 0.762 -19.159 1.00 0.00 C ATOM 516 C HIS A 34 -17.542 1.894 -19.419 1.00 0.00 C ATOM 517 O HIS A 34 -17.525 2.475 -20.502 1.00 0.00 O ATOM 518 CB HIS A 34 -17.892 -0.623 -19.228 1.00 0.00 C ATOM 519 CG HIS A 34 -17.065 -0.855 -20.470 1.00 0.00 C ATOM 520 ND1 HIS A 34 -15.929 -0.243 -20.911 1.00 0.00 N flip ATOM 521 CD2 HIS A 34 -17.387 -1.812 -21.417 1.00 0.00 C flip ATOM 522 CE1 HIS A 34 -15.573 -0.797 -22.063 1.00 0.00 C flip ATOM 523 NE2 HIS A 34 -16.476 -1.770 -22.378 1.00 0.00 N flip ATOM 0 H HIS A 34 -19.392 0.709 -21.072 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.906 0.877 -18.140 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.259 -0.762 -18.352 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.675 -1.380 -19.179 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -15.436 0.513 -20.436 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -18.236 -2.479 -21.379 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -14.711 -0.523 -22.653 1.00 0.00 H new ATOM 531 N TRP A 35 -16.734 2.173 -18.405 1.00 0.00 N ATOM 532 CA TRP A 35 -15.737 3.224 -18.510 1.00 0.00 C ATOM 533 C TRP A 35 -14.404 2.576 -18.892 1.00 0.00 C ATOM 534 O TRP A 35 -14.243 1.363 -18.771 1.00 0.00 O ATOM 535 CB TRP A 35 -15.657 4.034 -17.214 1.00 0.00 C ATOM 536 CG TRP A 35 -16.542 5.283 -17.206 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.848 5.371 -17.495 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.130 6.627 -16.879 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.306 6.667 -17.379 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.228 7.455 -16.993 1.00 0.00 C ATOM 541 CE3 TRP A 35 -14.871 7.125 -16.501 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.178 8.832 -16.744 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -14.838 8.504 -16.257 1.00 0.00 C ATOM 544 CH2 TRP A 35 -15.934 9.351 -16.366 1.00 0.00 C ATOM 0 H TRP A 35 -16.750 1.689 -17.507 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.011 3.939 -19.285 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.942 3.394 -16.379 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.622 4.333 -17.048 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.464 4.532 -17.783 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.260 6.988 -17.546 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -13.999 6.495 -16.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.052 9.460 -16.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -13.894 8.939 -15.964 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -15.827 10.406 -16.160 1.00 0.00 H new ATOM 555 N ALA A 36 -13.485 3.414 -19.348 1.00 0.00 N ATOM 556 CA ALA A 36 -12.172 2.937 -19.748 1.00 0.00 C ATOM 557 C ALA A 36 -11.504 2.237 -18.563 1.00 0.00 C ATOM 558 O ALA A 36 -10.855 1.206 -18.733 1.00 0.00 O ATOM 559 CB ALA A 36 -11.342 4.111 -20.274 1.00 0.00 C ATOM 0 H ALA A 36 -13.623 4.419 -19.449 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.258 2.209 -20.555 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.357 3.754 -20.574 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.844 4.556 -21.133 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.233 4.860 -19.490 1.00 0.00 H new ATOM 565 N LYS A 37 -11.688 2.824 -17.390 1.00 0.00 N ATOM 566 CA LYS A 37 -11.111 2.268 -16.177 1.00 0.00 C ATOM 567 C LYS A 37 -11.798 0.941 -15.853 1.00 0.00 C ATOM 568 O LYS A 37 -11.350 0.204 -14.976 1.00 0.00 O ATOM 569 CB LYS A 37 -11.174 3.289 -15.038 1.00 0.00 C ATOM 570 CG LYS A 37 -9.997 4.263 -15.108 1.00 0.00 C ATOM 571 CD LYS A 37 -10.242 5.346 -16.161 1.00 0.00 C ATOM 572 CE LYS A 37 -9.391 6.586 -15.881 1.00 0.00 C ATOM 573 NZ LYS A 37 -7.994 6.364 -16.317 1.00 0.00 N ATOM 0 H LYS A 37 -12.228 3.678 -17.253 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.053 2.052 -16.322 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.112 3.842 -15.092 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.165 2.770 -14.079 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.846 4.727 -14.133 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.084 3.718 -15.347 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.007 4.955 -17.151 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.297 5.619 -16.168 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.809 7.447 -16.403 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.414 6.817 -14.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.429 7.215 -16.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.593 5.555 -15.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.976 6.165 -17.338 1.00 0.00 H new ATOM 587 N ASP A 38 -12.875 0.676 -16.577 1.00 0.00 N ATOM 588 CA ASP A 38 -13.628 -0.550 -16.378 1.00 0.00 C ATOM 589 C ASP A 38 -13.738 -1.299 -17.708 1.00 0.00 C ATOM 590 O ASP A 38 -14.617 -2.142 -17.880 1.00 0.00 O ATOM 591 CB ASP A 38 -15.045 -0.252 -15.885 1.00 0.00 C ATOM 592 CG ASP A 38 -15.556 -1.180 -14.782 1.00 0.00 C ATOM 593 OD1 ASP A 38 -14.746 -1.492 -13.882 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.744 -1.560 -14.863 1.00 0.00 O ATOM 0 H ASP A 38 -13.244 1.290 -17.303 1.00 0.00 H new ATOM 0 HA ASP A 38 -13.105 -1.149 -15.633 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -15.078 0.774 -15.519 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.728 -0.310 -16.733 1.00 0.00 H new ATOM 599 N CYS A 39 -12.832 -0.964 -18.615 1.00 0.00 N ATOM 600 CA CYS A 39 -12.816 -1.594 -19.924 1.00 0.00 C ATOM 601 C CYS A 39 -12.300 -3.025 -19.762 1.00 0.00 C ATOM 602 O CYS A 39 -11.230 -3.244 -19.198 1.00 0.00 O ATOM 603 CB CYS A 39 -11.979 -0.796 -20.926 1.00 0.00 C ATOM 604 SG CYS A 39 -12.188 -1.487 -22.608 1.00 0.00 S ATOM 0 H CYS A 39 -12.104 -0.265 -18.469 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.827 -1.617 -20.331 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.283 0.251 -20.914 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.928 -0.826 -20.640 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.877 -0.658 -23.335 1.00 0.00 H new ATOM 609 N PRO A 40 -13.107 -3.989 -20.281 1.00 0.00 N ATOM 610 CA PRO A 40 -12.744 -5.394 -20.199 1.00 0.00 C ATOM 611 C PRO A 40 -11.638 -5.733 -21.200 1.00 0.00 C ATOM 612 O PRO A 40 -11.202 -6.880 -21.283 1.00 0.00 O ATOM 613 CB PRO A 40 -14.036 -6.151 -20.463 1.00 0.00 C ATOM 614 CG PRO A 40 -14.970 -5.159 -21.138 1.00 0.00 C ATOM 615 CD PRO A 40 -14.383 -3.768 -20.957 1.00 0.00 C ATOM 0 HA PRO A 40 -12.331 -5.666 -19.228 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.858 -7.016 -21.101 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.467 -6.523 -19.534 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.075 -5.394 -22.197 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -15.966 -5.213 -20.699 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.242 -3.270 -21.916 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -15.042 -3.135 -20.363 1.00 0.00 H new ATOM 623 N LYS A 41 -11.218 -4.715 -21.936 1.00 0.00 N ATOM 624 CA LYS A 41 -10.170 -4.890 -22.928 1.00 0.00 C ATOM 625 C LYS A 41 -8.805 -4.760 -22.251 1.00 0.00 C ATOM 626 O LYS A 41 -7.797 -5.217 -22.787 1.00 0.00 O ATOM 627 CB LYS A 41 -10.372 -3.923 -24.096 1.00 0.00 C ATOM 628 CG LYS A 41 -9.313 -4.143 -25.179 1.00 0.00 C ATOM 629 CD LYS A 41 -9.222 -2.933 -26.110 1.00 0.00 C ATOM 630 CE LYS A 41 -8.499 -1.769 -25.429 1.00 0.00 C ATOM 631 NZ LYS A 41 -9.203 -0.495 -25.695 1.00 0.00 N ATOM 0 H LYS A 41 -11.584 -3.766 -21.866 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.217 -5.890 -23.360 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.366 -4.063 -24.521 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.321 -2.896 -23.735 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.344 -4.322 -24.714 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.559 -5.034 -25.757 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.693 -3.210 -27.022 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -10.224 -2.621 -26.405 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.446 -1.945 -24.355 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.473 -1.707 -25.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.652 0.071 -26.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -10.142 -0.694 -26.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.310 0.035 -24.806 1.00 0.00 H new ATOM 645 N LYS A 42 -8.816 -4.136 -21.083 1.00 0.00 N ATOM 646 CA LYS A 42 -7.591 -3.940 -20.326 1.00 0.00 C ATOM 647 C LYS A 42 -7.069 -5.297 -19.850 1.00 0.00 C ATOM 648 O LYS A 42 -7.695 -5.951 -19.018 1.00 0.00 O ATOM 649 CB LYS A 42 -7.815 -2.936 -19.194 1.00 0.00 C ATOM 650 CG LYS A 42 -7.739 -1.498 -19.713 1.00 0.00 C ATOM 651 CD LYS A 42 -8.167 -0.502 -18.633 1.00 0.00 C ATOM 652 CE LYS A 42 -7.345 0.786 -18.719 1.00 0.00 C ATOM 653 NZ LYS A 42 -7.364 1.500 -17.424 1.00 0.00 N ATOM 0 H LYS A 42 -9.655 -3.759 -20.641 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.818 -3.504 -20.959 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.789 -3.110 -18.736 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.066 -3.086 -18.417 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.721 -1.277 -20.034 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.380 -1.389 -20.588 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.226 -0.270 -18.746 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.043 -0.952 -17.648 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.317 0.551 -18.996 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.747 1.429 -19.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.482 2.520 -17.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.155 1.150 -16.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.468 1.333 -16.922 1.00 0.00 H new