USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=8 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 9:sc= -1.28 USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -5.39! USER MOD Set 1.3: A 34 HIS :FLIP no HE2:sc= -6.5! C(o=-16!,f=-14!) USER MOD Set 1.4: A 39 CYS SG : rot 98:sc= -1.17 USER MOD Single : A 25 GLN : amide:sc= -0.632 K(o=-0.63,f=-1.4!) 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+ 172:sc= 0.00178 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 161:sc= -2.54! (180deg=-3.53!) USER MOD Single : A 41 LYS NZ :NH3+ 150:sc= 0.0192 (180deg=-0.477) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.624 9.980 -24.660 1.00 0.00 N ATOM 333 CA ASP A 22 -20.719 9.965 -23.705 1.00 0.00 C ATOM 334 C ASP A 22 -20.161 9.729 -22.300 1.00 0.00 C ATOM 335 O ASP A 22 -19.191 8.994 -22.128 1.00 0.00 O ATOM 336 CB ASP A 22 -21.706 8.838 -24.017 1.00 0.00 C ATOM 337 CG ASP A 22 -22.222 8.811 -25.457 1.00 0.00 C ATOM 338 OD1 ASP A 22 -22.676 9.881 -25.918 1.00 0.00 O ATOM 339 OD2 ASP A 22 -22.151 7.721 -26.065 1.00 0.00 O ATOM 0 HA ASP A 22 -21.234 10.923 -23.767 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.225 7.884 -23.801 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -22.558 8.925 -23.343 1.00 0.00 H new ATOM 344 N ARG A 23 -20.799 10.367 -21.330 1.00 0.00 N ATOM 345 CA ARG A 23 -20.380 10.237 -19.945 1.00 0.00 C ATOM 346 C ARG A 23 -20.504 8.783 -19.488 1.00 0.00 C ATOM 347 O ARG A 23 -19.988 8.413 -18.434 1.00 0.00 O ATOM 348 CB ARG A 23 -21.222 11.126 -19.028 1.00 0.00 C ATOM 349 CG ARG A 23 -20.627 12.533 -18.932 1.00 0.00 C ATOM 350 CD ARG A 23 -19.247 12.502 -18.272 1.00 0.00 C ATOM 351 NE ARG A 23 -19.233 13.386 -17.085 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.126 13.710 -16.403 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.937 13.224 -16.785 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.208 14.520 -15.340 1.00 0.00 N ATOM 0 H ARG A 23 -21.604 10.976 -21.476 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.339 10.554 -19.883 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -22.242 11.184 -19.408 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.276 10.682 -18.034 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.547 12.967 -19.929 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -21.294 13.175 -18.357 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.998 11.482 -17.979 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.487 12.824 -18.984 1.00 0.00 H new ATOM 0 HE ARG A 23 -20.121 13.773 -16.766 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.875 12.607 -17.595 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.094 13.471 -16.266 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.113 14.890 -15.050 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.366 14.767 -14.821 1.00 0.00 H new ATOM 368 N ASP A 24 -21.193 7.996 -20.302 1.00 0.00 N ATOM 369 CA ASP A 24 -21.391 6.589 -19.995 1.00 0.00 C ATOM 370 C ASP A 24 -20.781 5.737 -21.109 1.00 0.00 C ATOM 371 O ASP A 24 -21.294 4.665 -21.427 1.00 0.00 O ATOM 372 CB ASP A 24 -22.880 6.251 -19.902 1.00 0.00 C ATOM 373 CG ASP A 24 -23.647 6.341 -21.222 1.00 0.00 C ATOM 374 OD1 ASP A 24 -23.024 6.782 -22.213 1.00 0.00 O ATOM 375 OD2 ASP A 24 -24.840 5.967 -21.213 1.00 0.00 O ATOM 0 H ASP A 24 -21.621 8.306 -21.174 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.913 6.382 -19.037 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -22.984 5.240 -19.507 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -23.346 6.924 -19.182 1.00 0.00 H new ATOM 380 N GLN A 25 -19.695 6.245 -21.673 1.00 0.00 N ATOM 381 CA GLN A 25 -19.010 5.545 -22.746 1.00 0.00 C ATOM 382 C GLN A 25 -17.601 5.144 -22.303 1.00 0.00 C ATOM 383 O GLN A 25 -17.177 5.475 -21.197 1.00 0.00 O ATOM 384 CB GLN A 25 -18.964 6.396 -24.016 1.00 0.00 C ATOM 385 CG GLN A 25 -19.864 5.805 -25.104 1.00 0.00 C ATOM 386 CD GLN A 25 -19.261 6.025 -26.493 1.00 0.00 C ATOM 387 OE1 GLN A 25 -18.336 6.798 -26.681 1.00 0.00 O ATOM 388 NE2 GLN A 25 -19.834 5.303 -27.452 1.00 0.00 N ATOM 0 H GLN A 25 -19.272 7.134 -21.407 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.570 4.639 -22.977 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.282 7.413 -23.788 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.939 6.457 -24.380 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -20.001 4.738 -24.928 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.851 6.266 -25.055 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -20.605 4.675 -27.226 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -19.503 5.378 -28.414 1.00 0.00 H new ATOM 397 N CYS A 26 -16.916 4.437 -23.189 1.00 0.00 N ATOM 398 CA CYS A 26 -15.564 3.988 -22.904 1.00 0.00 C ATOM 399 C CYS A 26 -14.608 4.705 -23.859 1.00 0.00 C ATOM 400 O CYS A 26 -14.858 4.769 -25.060 1.00 0.00 O ATOM 401 CB CYS A 26 -15.440 2.466 -23.007 1.00 0.00 C ATOM 402 SG CYS A 26 -13.700 1.961 -22.750 1.00 0.00 S ATOM 0 H CYS A 26 -17.272 4.164 -24.105 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.304 4.239 -21.876 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.079 1.990 -22.264 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.784 2.130 -23.985 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.005 2.986 -22.354 1.00 0.00 H new ATOM 407 N ALA A 27 -13.532 5.225 -23.287 1.00 0.00 N ATOM 408 CA ALA A 27 -12.537 5.934 -24.073 1.00 0.00 C ATOM 409 C ALA A 27 -11.317 5.034 -24.278 1.00 0.00 C ATOM 410 O ALA A 27 -10.182 5.506 -24.258 1.00 0.00 O ATOM 411 CB ALA A 27 -12.179 7.249 -23.376 1.00 0.00 C ATOM 0 H ALA A 27 -13.328 5.169 -22.289 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.933 6.182 -25.058 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.432 7.782 -23.965 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.073 7.865 -23.280 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.776 7.038 -22.385 1.00 0.00 H new ATOM 417 N TYR A 28 -11.594 3.752 -24.471 1.00 0.00 N ATOM 418 CA TYR A 28 -10.534 2.781 -24.680 1.00 0.00 C ATOM 419 C TYR A 28 -10.850 1.872 -25.869 1.00 0.00 C ATOM 420 O TYR A 28 -10.018 1.692 -26.755 1.00 0.00 O ATOM 421 CB TYR A 28 -10.481 1.935 -23.406 1.00 0.00 C ATOM 422 CG TYR A 28 -9.095 1.367 -23.093 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.053 2.220 -22.790 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.886 0.004 -23.115 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.748 1.687 -22.495 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.581 -0.530 -22.820 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.576 0.338 -22.525 1.00 0.00 C ATOM 428 OH TYR A 28 -5.344 -0.166 -22.247 1.00 0.00 O ATOM 0 H TYR A 28 -12.537 3.364 -24.487 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.589 3.283 -24.889 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.812 2.543 -22.564 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.188 1.110 -23.500 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.216 3.287 -22.774 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.701 -0.663 -23.353 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.925 2.343 -22.255 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.405 -1.595 -22.833 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.370 -1.144 -22.305 1.00 0.00 H new ATOM 438 N CYS A 29 -12.056 1.323 -25.849 1.00 0.00 N ATOM 439 CA CYS A 29 -12.492 0.436 -26.914 1.00 0.00 C ATOM 440 C CYS A 29 -13.555 1.165 -27.740 1.00 0.00 C ATOM 441 O CYS A 29 -13.790 0.821 -28.897 1.00 0.00 O ATOM 442 CB CYS A 29 -13.009 -0.896 -26.367 1.00 0.00 C ATOM 443 SG CYS A 29 -14.479 -0.613 -25.315 1.00 0.00 S ATOM 0 H CYS A 29 -12.745 1.475 -25.112 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.644 0.186 -27.552 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.264 -1.562 -27.191 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.227 -1.389 -25.789 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.204 0.287 -24.418 1.00 0.00 H new ATOM 448 N LYS A 30 -14.171 2.156 -27.112 1.00 0.00 N ATOM 449 CA LYS A 30 -15.203 2.935 -27.772 1.00 0.00 C ATOM 450 C LYS A 30 -16.568 2.300 -27.501 1.00 0.00 C ATOM 451 O LYS A 30 -17.502 2.469 -28.283 1.00 0.00 O ATOM 452 CB LYS A 30 -14.884 3.093 -29.261 1.00 0.00 C ATOM 453 CG LYS A 30 -15.304 4.474 -29.767 1.00 0.00 C ATOM 454 CD LYS A 30 -14.081 5.322 -30.125 1.00 0.00 C ATOM 455 CE LYS A 30 -13.799 6.362 -29.040 1.00 0.00 C ATOM 456 NZ LYS A 30 -12.699 5.907 -28.159 1.00 0.00 N ATOM 0 H LYS A 30 -13.974 2.437 -26.151 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.235 3.946 -27.366 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.816 2.951 -29.425 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.400 2.320 -29.831 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.944 4.365 -30.642 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.892 4.982 -29.003 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.211 4.677 -30.251 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.247 5.822 -31.079 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.534 7.314 -29.500 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.699 6.533 -28.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.520 6.625 -27.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.966 5.010 -27.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.837 5.766 -28.724 1.00 0.00 H new ATOM 470 N GLU A 31 -16.640 1.582 -26.389 1.00 0.00 N ATOM 471 CA GLU A 31 -17.876 0.921 -26.005 1.00 0.00 C ATOM 472 C GLU A 31 -18.827 1.918 -25.339 1.00 0.00 C ATOM 473 O GLU A 31 -18.514 3.103 -25.235 1.00 0.00 O ATOM 474 CB GLU A 31 -17.598 -0.269 -25.084 1.00 0.00 C ATOM 475 CG GLU A 31 -17.245 -1.518 -25.894 1.00 0.00 C ATOM 476 CD GLU A 31 -18.504 -2.307 -26.261 1.00 0.00 C ATOM 477 OE1 GLU A 31 -19.109 -2.876 -25.328 1.00 0.00 O ATOM 478 OE2 GLU A 31 -18.832 -2.321 -27.467 1.00 0.00 O ATOM 0 H GLU A 31 -15.863 1.444 -25.743 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.355 0.538 -26.906 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.779 -0.026 -24.407 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -18.474 -0.467 -24.466 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -16.715 -1.229 -26.802 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -16.570 -2.151 -25.318 1.00 0.00 H new ATOM 485 N LYS A 32 -19.967 1.401 -24.907 1.00 0.00 N ATOM 486 CA LYS A 32 -20.966 2.231 -24.255 1.00 0.00 C ATOM 487 C LYS A 32 -21.571 1.464 -23.078 1.00 0.00 C ATOM 488 O LYS A 32 -22.203 0.426 -23.268 1.00 0.00 O ATOM 489 CB LYS A 32 -22.002 2.720 -25.268 1.00 0.00 C ATOM 490 CG LYS A 32 -22.966 3.720 -24.629 1.00 0.00 C ATOM 491 CD LYS A 32 -22.946 5.055 -25.376 1.00 0.00 C ATOM 492 CE LYS A 32 -24.249 5.270 -26.150 1.00 0.00 C ATOM 493 NZ LYS A 32 -25.020 6.389 -25.566 1.00 0.00 N ATOM 0 H LYS A 32 -20.222 0.417 -24.996 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.505 3.131 -23.847 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -21.497 3.187 -26.114 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -22.561 1.870 -25.660 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -23.976 3.311 -24.635 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -22.692 3.879 -23.586 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -22.801 5.870 -24.667 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -22.102 5.078 -26.065 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -24.027 5.481 -27.196 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -24.846 4.359 -26.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -25.830 6.610 -26.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -25.364 6.119 -24.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -24.409 7.227 -25.485 1.00 0.00 H new ATOM 507 N GLY A 33 -21.357 2.005 -21.887 1.00 0.00 N ATOM 508 CA GLY A 33 -21.873 1.384 -20.679 1.00 0.00 C ATOM 509 C GLY A 33 -20.804 1.339 -19.585 1.00 0.00 C ATOM 510 O GLY A 33 -21.050 1.756 -18.454 1.00 0.00 O ATOM 0 H GLY A 33 -20.833 2.867 -21.733 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.740 1.940 -20.322 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.212 0.373 -20.902 1.00 0.00 H new ATOM 514 N HIS A 34 -19.639 0.831 -19.960 1.00 0.00 N ATOM 515 CA HIS A 34 -18.532 0.727 -19.026 1.00 0.00 C ATOM 516 C HIS A 34 -17.551 1.877 -19.261 1.00 0.00 C ATOM 517 O HIS A 34 -17.560 2.497 -20.323 1.00 0.00 O ATOM 518 CB HIS A 34 -17.868 -0.647 -19.121 1.00 0.00 C ATOM 519 CG HIS A 34 -17.098 -0.870 -20.401 1.00 0.00 C ATOM 520 ND1 HIS A 34 -15.905 -0.361 -20.824 1.00 0.00 N flip ATOM 521 CD2 HIS A 34 -17.549 -1.700 -21.413 1.00 0.00 C flip ATOM 522 CE1 HIS A 34 -15.641 -0.855 -22.028 1.00 0.00 C flip ATOM 523 NE2 HIS A 34 -16.659 -1.685 -22.395 1.00 0.00 N flip ATOM 0 H HIS A 34 -19.438 0.487 -20.899 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.904 0.816 -18.005 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.191 -0.771 -18.276 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.635 -1.417 -19.031 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -15.316 0.289 -20.304 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -18.470 -2.264 -21.404 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -14.764 -0.636 -22.619 1.00 0.00 H new ATOM 531 N TRP A 35 -16.730 2.128 -18.253 1.00 0.00 N ATOM 532 CA TRP A 35 -15.745 3.193 -18.337 1.00 0.00 C ATOM 533 C TRP A 35 -14.418 2.576 -18.784 1.00 0.00 C ATOM 534 O TRP A 35 -14.235 1.362 -18.701 1.00 0.00 O ATOM 535 CB TRP A 35 -15.636 3.946 -17.009 1.00 0.00 C ATOM 536 CG TRP A 35 -16.562 5.159 -16.903 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.831 5.267 -17.320 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.237 6.440 -16.325 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.346 6.519 -17.053 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.346 7.255 -16.429 1.00 0.00 C ATOM 541 CE3 TRP A 35 -15.046 6.896 -15.733 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.373 8.575 -15.963 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -15.089 8.217 -15.273 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.198 9.050 -15.370 1.00 0.00 C ATOM 0 H TRP A 35 -16.726 1.612 -17.373 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.047 3.940 -19.071 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.861 3.258 -16.194 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.606 4.275 -16.874 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.381 4.474 -17.804 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.287 6.844 -17.273 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.167 6.275 -15.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.253 9.193 -16.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.199 8.617 -14.811 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -16.153 10.060 -14.989 1.00 0.00 H new ATOM 555 N ALA A 36 -13.527 3.440 -19.250 1.00 0.00 N ATOM 556 CA ALA A 36 -12.224 2.994 -19.712 1.00 0.00 C ATOM 557 C ALA A 36 -11.513 2.252 -18.578 1.00 0.00 C ATOM 558 O ALA A 36 -10.857 1.237 -18.811 1.00 0.00 O ATOM 559 CB ALA A 36 -11.422 4.197 -20.214 1.00 0.00 C ATOM 0 H ALA A 36 -13.682 4.446 -19.317 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.329 2.300 -20.546 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.444 3.863 -20.561 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.956 4.673 -21.037 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.294 4.913 -19.402 1.00 0.00 H new ATOM 565 N LYS A 37 -11.667 2.787 -17.376 1.00 0.00 N ATOM 566 CA LYS A 37 -11.047 2.188 -16.206 1.00 0.00 C ATOM 567 C LYS A 37 -11.712 0.840 -15.917 1.00 0.00 C ATOM 568 O LYS A 37 -11.189 0.039 -15.143 1.00 0.00 O ATOM 569 CB LYS A 37 -11.086 3.158 -15.024 1.00 0.00 C ATOM 570 CG LYS A 37 -9.901 4.125 -15.070 1.00 0.00 C ATOM 571 CD LYS A 37 -10.372 5.576 -14.962 1.00 0.00 C ATOM 572 CE LYS A 37 -10.148 6.325 -16.277 1.00 0.00 C ATOM 573 NZ LYS A 37 -10.977 5.740 -17.355 1.00 0.00 N ATOM 0 H LYS A 37 -12.212 3.628 -17.187 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.991 1.991 -16.392 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.020 3.720 -15.041 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.067 2.598 -14.089 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.213 3.901 -14.255 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.350 3.986 -16.000 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.430 5.600 -14.701 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.834 6.078 -14.158 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.398 7.378 -16.149 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.095 6.278 -16.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.069 6.425 -18.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.525 4.873 -17.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.920 5.510 -16.982 1.00 0.00 H new ATOM 587 N ASP A 38 -12.855 0.631 -16.554 1.00 0.00 N ATOM 588 CA ASP A 38 -13.596 -0.607 -16.375 1.00 0.00 C ATOM 589 C ASP A 38 -13.703 -1.330 -17.717 1.00 0.00 C ATOM 590 O ASP A 38 -14.526 -2.230 -17.877 1.00 0.00 O ATOM 591 CB ASP A 38 -15.014 -0.331 -15.871 1.00 0.00 C ATOM 592 CG ASP A 38 -15.604 -1.420 -14.974 1.00 0.00 C ATOM 593 OD1 ASP A 38 -15.648 -2.579 -15.442 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.001 -1.070 -13.842 1.00 0.00 O ATOM 0 H ASP A 38 -13.286 1.298 -17.194 1.00 0.00 H new ATOM 0 HA ASP A 38 -13.065 -1.216 -15.643 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -15.011 0.610 -15.321 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.669 -0.195 -16.731 1.00 0.00 H new ATOM 599 N CYS A 39 -12.859 -0.911 -18.649 1.00 0.00 N ATOM 600 CA CYS A 39 -12.849 -1.509 -19.974 1.00 0.00 C ATOM 601 C CYS A 39 -12.493 -2.990 -19.830 1.00 0.00 C ATOM 602 O CYS A 39 -11.451 -3.330 -19.271 1.00 0.00 O ATOM 603 CB CYS A 39 -11.888 -0.780 -20.916 1.00 0.00 C ATOM 604 SG CYS A 39 -12.081 -1.415 -22.621 1.00 0.00 S ATOM 0 H CYS A 39 -12.177 -0.165 -18.513 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.837 -1.416 -20.425 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.087 0.292 -20.894 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.860 -0.921 -20.581 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.865 -0.625 -23.292 1.00 0.00 H new ATOM 609 N PRO A 40 -13.402 -3.853 -20.357 1.00 0.00 N ATOM 610 CA PRO A 40 -13.195 -5.290 -20.293 1.00 0.00 C ATOM 611 C PRO A 40 -12.135 -5.736 -21.301 1.00 0.00 C ATOM 612 O PRO A 40 -11.823 -6.922 -21.396 1.00 0.00 O ATOM 613 CB PRO A 40 -14.562 -5.897 -20.560 1.00 0.00 C ATOM 614 CG PRO A 40 -15.383 -4.802 -21.221 1.00 0.00 C ATOM 615 CD PRO A 40 -14.647 -3.486 -21.026 1.00 0.00 C ATOM 0 HA PRO A 40 -12.811 -5.617 -19.327 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.482 -6.770 -21.208 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -15.029 -6.230 -19.633 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.515 -5.012 -22.282 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.378 -4.752 -20.780 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.454 -2.995 -21.980 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -15.231 -2.791 -20.422 1.00 0.00 H new ATOM 623 N LYS A 41 -11.609 -4.762 -22.029 1.00 0.00 N ATOM 624 CA LYS A 41 -10.590 -5.039 -23.027 1.00 0.00 C ATOM 625 C LYS A 41 -9.210 -4.731 -22.441 1.00 0.00 C ATOM 626 O LYS A 41 -8.195 -5.191 -22.961 1.00 0.00 O ATOM 627 CB LYS A 41 -10.890 -4.284 -24.324 1.00 0.00 C ATOM 628 CG LYS A 41 -9.853 -4.610 -25.401 1.00 0.00 C ATOM 629 CD LYS A 41 -9.241 -3.332 -25.977 1.00 0.00 C ATOM 630 CE LYS A 41 -7.975 -2.939 -25.214 1.00 0.00 C ATOM 631 NZ LYS A 41 -6.891 -3.913 -25.469 1.00 0.00 N ATOM 0 H LYS A 41 -11.870 -3.779 -21.947 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.595 -6.096 -23.292 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.885 -4.548 -24.681 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.895 -3.211 -24.132 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.067 -5.235 -24.977 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.321 -5.185 -26.200 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.004 -3.481 -27.030 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.968 -2.521 -25.925 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.655 -1.942 -25.518 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.187 -2.894 -24.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.971 -3.433 -25.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.934 -4.674 -24.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.005 -4.318 -26.420 1.00 0.00 H new ATOM 645 N LYS A 42 -9.219 -3.955 -21.367 1.00 0.00 N ATOM 646 CA LYS A 42 -7.982 -3.581 -20.705 1.00 0.00 C ATOM 647 C LYS A 42 -7.227 -4.846 -20.291 1.00 0.00 C ATOM 648 O LYS A 42 -7.835 -5.892 -20.071 1.00 0.00 O ATOM 649 CB LYS A 42 -8.263 -2.624 -19.544 1.00 0.00 C ATOM 650 CG LYS A 42 -7.966 -1.177 -19.942 1.00 0.00 C ATOM 651 CD LYS A 42 -7.976 -0.260 -18.718 1.00 0.00 C ATOM 652 CE LYS A 42 -7.024 0.923 -18.912 1.00 0.00 C ATOM 653 NZ LYS A 42 -7.582 2.144 -18.288 1.00 0.00 N ATOM 0 H LYS A 42 -10.064 -3.575 -20.939 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.335 -3.033 -21.389 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.305 -2.714 -19.238 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.653 -2.901 -18.684 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.995 -1.123 -20.434 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.708 -0.835 -20.664 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.987 0.107 -18.542 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.684 -0.825 -17.833 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.054 0.693 -18.471 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.859 1.094 -19.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.924 2.937 -18.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.497 2.371 -18.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.717 1.983 -17.270 1.00 0.00 H new