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 10:sc= -2.22 USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -7.99! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -6.16! K(o=-17!,f=-16) USER MOD Set 1.4: A 39 CYS SG : rot 83:sc= -0.853 USER MOD Single : A 25 GLN : amide:sc= -0.165 K(o=-0.17,f=-0.9) 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+ -145:sc= 0.269 (180deg=-1.57!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 155:sc= -0.0308 (180deg=-0.248) USER MOD Single : A 42 LYS NZ :NH3+ -178:sc= 0.307 (180deg=0.0968) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -18.712 9.889 -24.815 1.00 0.00 N ATOM 333 CA ASP A 22 -19.792 10.276 -23.924 1.00 0.00 C ATOM 334 C ASP A 22 -19.338 10.103 -22.473 1.00 0.00 C ATOM 335 O ASP A 22 -18.338 9.437 -22.208 1.00 0.00 O ATOM 336 CB ASP A 22 -21.027 9.400 -24.141 1.00 0.00 C ATOM 337 CG ASP A 22 -22.365 10.139 -24.072 1.00 0.00 C ATOM 338 OD1 ASP A 22 -22.524 10.937 -23.122 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.197 9.891 -24.971 1.00 0.00 O ATOM 0 HA ASP A 22 -20.046 11.315 -24.135 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.945 8.918 -25.115 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.028 8.608 -23.392 1.00 0.00 H new ATOM 344 N ARG A 23 -20.094 10.712 -21.572 1.00 0.00 N ATOM 345 CA ARG A 23 -19.781 10.633 -20.156 1.00 0.00 C ATOM 346 C ARG A 23 -19.980 9.204 -19.647 1.00 0.00 C ATOM 347 O ARG A 23 -19.637 8.894 -18.508 1.00 0.00 O ATOM 348 CB ARG A 23 -20.662 11.584 -19.343 1.00 0.00 C ATOM 349 CG ARG A 23 -20.175 13.028 -19.471 1.00 0.00 C ATOM 350 CD ARG A 23 -18.952 13.275 -18.585 1.00 0.00 C ATOM 351 NE ARG A 23 -19.319 13.115 -17.160 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.431 13.023 -16.161 1.00 0.00 C ATOM 353 NH1 ARG A 23 -17.118 13.073 -16.425 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.855 12.879 -14.898 1.00 0.00 N ATOM 0 H ARG A 23 -20.923 11.263 -21.795 1.00 0.00 H new ATOM 0 HA ARG A 23 -18.738 10.925 -20.030 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -21.694 11.513 -19.687 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -20.654 11.286 -18.295 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -19.924 13.240 -20.510 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -20.976 13.712 -19.190 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.157 12.576 -18.845 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.564 14.279 -18.759 1.00 0.00 H new ATOM 0 HE ARG A 23 -20.310 13.072 -16.924 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.795 13.181 -17.386 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.442 13.003 -15.665 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.854 12.839 -14.697 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -18.179 12.809 -14.138 1.00 0.00 H new ATOM 368 N ASP A 24 -20.533 8.372 -20.517 1.00 0.00 N ATOM 369 CA ASP A 24 -20.782 6.984 -20.171 1.00 0.00 C ATOM 370 C ASP A 24 -20.274 6.082 -21.297 1.00 0.00 C ATOM 371 O ASP A 24 -20.729 4.948 -21.444 1.00 0.00 O ATOM 372 CB ASP A 24 -22.279 6.720 -19.992 1.00 0.00 C ATOM 373 CG ASP A 24 -22.624 5.535 -19.089 1.00 0.00 C ATOM 374 OD1 ASP A 24 -22.427 5.679 -17.863 1.00 0.00 O ATOM 375 OD2 ASP A 24 -23.077 4.510 -19.644 1.00 0.00 O ATOM 0 H ASP A 24 -20.816 8.633 -21.462 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.264 6.773 -19.235 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -22.744 7.617 -19.582 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.722 6.551 -20.973 1.00 0.00 H new ATOM 380 N GLN A 25 -19.338 6.620 -22.065 1.00 0.00 N ATOM 381 CA GLN A 25 -18.763 5.878 -23.175 1.00 0.00 C ATOM 382 C GLN A 25 -17.287 5.578 -22.905 1.00 0.00 C ATOM 383 O GLN A 25 -16.503 6.489 -22.644 1.00 0.00 O ATOM 384 CB GLN A 25 -18.935 6.639 -24.491 1.00 0.00 C ATOM 385 CG GLN A 25 -19.401 5.703 -25.609 1.00 0.00 C ATOM 386 CD GLN A 25 -18.560 5.896 -26.872 1.00 0.00 C ATOM 387 OE1 GLN A 25 -17.371 6.165 -26.821 1.00 0.00 O ATOM 388 NE2 GLN A 25 -19.240 5.743 -28.003 1.00 0.00 N ATOM 0 H GLN A 25 -18.963 7.561 -21.941 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.295 4.931 -23.268 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.660 7.442 -24.359 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.990 7.105 -24.772 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -19.330 4.668 -25.275 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.450 5.894 -25.834 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -20.234 5.518 -27.974 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -18.768 5.851 -28.901 1.00 0.00 H new ATOM 397 N CYS A 26 -16.954 4.298 -22.977 1.00 0.00 N ATOM 398 CA CYS A 26 -15.587 3.866 -22.743 1.00 0.00 C ATOM 399 C CYS A 26 -14.674 4.612 -23.718 1.00 0.00 C ATOM 400 O CYS A 26 -14.933 4.636 -24.920 1.00 0.00 O ATOM 401 CB CYS A 26 -15.442 2.348 -22.873 1.00 0.00 C ATOM 402 SG CYS A 26 -13.688 1.867 -22.671 1.00 0.00 S ATOM 0 H CYS A 26 -17.608 3.546 -23.194 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.298 4.106 -21.720 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.053 1.850 -22.120 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.807 2.022 -23.847 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.002 2.891 -22.258 1.00 0.00 H new ATOM 407 N ALA A 27 -13.625 5.203 -23.164 1.00 0.00 N ATOM 408 CA ALA A 27 -12.674 5.947 -23.971 1.00 0.00 C ATOM 409 C ALA A 27 -11.444 5.074 -24.237 1.00 0.00 C ATOM 410 O ALA A 27 -10.322 5.575 -24.287 1.00 0.00 O ATOM 411 CB ALA A 27 -12.316 7.256 -23.262 1.00 0.00 C ATOM 0 H ALA A 27 -13.413 5.181 -22.166 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.110 6.207 -24.936 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.602 7.814 -23.868 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.218 7.852 -23.122 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.873 7.035 -22.291 1.00 0.00 H new ATOM 417 N TYR A 28 -11.699 3.785 -24.400 1.00 0.00 N ATOM 418 CA TYR A 28 -10.627 2.838 -24.661 1.00 0.00 C ATOM 419 C TYR A 28 -10.953 1.959 -25.870 1.00 0.00 C ATOM 420 O TYR A 28 -10.151 1.848 -26.795 1.00 0.00 O ATOM 421 CB TYR A 28 -10.535 1.954 -23.415 1.00 0.00 C ATOM 422 CG TYR A 28 -9.175 1.276 -23.235 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.105 1.994 -22.740 1.00 0.00 C ATOM 424 CD2 TYR A 28 -9.019 -0.055 -23.566 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.826 1.354 -22.570 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.740 -0.694 -23.395 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.706 0.042 -22.906 1.00 0.00 C ATOM 428 OH TYR A 28 -5.499 -0.562 -22.746 1.00 0.00 O ATOM 0 H TYR A 28 -12.631 3.373 -24.357 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.695 3.362 -24.874 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.747 2.561 -22.535 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.308 1.187 -23.467 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.227 3.035 -22.480 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.856 -0.617 -23.953 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.981 1.904 -22.184 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.605 -1.735 -23.649 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.563 -1.499 -23.026 1.00 0.00 H new ATOM 438 N CYS A 29 -12.133 1.359 -25.825 1.00 0.00 N ATOM 439 CA CYS A 29 -12.575 0.494 -26.906 1.00 0.00 C ATOM 440 C CYS A 29 -13.685 1.214 -27.674 1.00 0.00 C ATOM 441 O CYS A 29 -13.924 0.923 -28.845 1.00 0.00 O ATOM 442 CB CYS A 29 -13.034 -0.870 -26.387 1.00 0.00 C ATOM 443 SG CYS A 29 -14.479 -0.666 -25.283 1.00 0.00 S ATOM 0 H CYS A 29 -12.797 1.455 -25.057 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.741 0.292 -27.578 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.294 -1.518 -27.224 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.220 -1.356 -25.849 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.205 0.217 -24.369 1.00 0.00 H new ATOM 448 N LYS A 30 -14.332 2.142 -26.985 1.00 0.00 N ATOM 449 CA LYS A 30 -15.411 2.907 -27.588 1.00 0.00 C ATOM 450 C LYS A 30 -16.741 2.193 -27.334 1.00 0.00 C ATOM 451 O LYS A 30 -17.682 2.331 -28.113 1.00 0.00 O ATOM 452 CB LYS A 30 -15.123 3.162 -29.069 1.00 0.00 C ATOM 453 CG LYS A 30 -13.658 3.545 -29.285 1.00 0.00 C ATOM 454 CD LYS A 30 -13.537 4.982 -29.799 1.00 0.00 C ATOM 455 CE LYS A 30 -12.433 5.738 -29.057 1.00 0.00 C ATOM 456 NZ LYS A 30 -11.757 6.690 -29.967 1.00 0.00 N ATOM 0 H LYS A 30 -14.130 2.382 -26.014 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.484 3.892 -27.126 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.358 2.269 -29.648 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.769 3.959 -29.437 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.110 3.443 -28.349 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -13.201 2.860 -29.999 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.322 4.973 -30.867 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.487 5.500 -29.670 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.858 6.275 -28.209 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.707 5.031 -28.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.010 7.195 -29.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.335 6.170 -30.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.450 7.375 -30.330 1.00 0.00 H new ATOM 470 N GLU A 31 -16.774 1.446 -26.240 1.00 0.00 N ATOM 471 CA GLU A 31 -17.972 0.711 -25.873 1.00 0.00 C ATOM 472 C GLU A 31 -18.750 1.467 -24.795 1.00 0.00 C ATOM 473 O GLU A 31 -18.223 1.732 -23.715 1.00 0.00 O ATOM 474 CB GLU A 31 -17.627 -0.705 -25.409 1.00 0.00 C ATOM 475 CG GLU A 31 -17.046 -1.532 -26.558 1.00 0.00 C ATOM 476 CD GLU A 31 -16.408 -2.822 -26.038 1.00 0.00 C ATOM 477 OE1 GLU A 31 -17.046 -3.461 -25.174 1.00 0.00 O ATOM 478 OE2 GLU A 31 -15.298 -3.139 -26.516 1.00 0.00 O ATOM 0 H GLU A 31 -15.991 1.334 -25.596 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.605 0.624 -26.756 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.909 -0.658 -24.590 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -18.521 -1.193 -25.021 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -17.834 -1.774 -27.271 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -16.301 -0.944 -27.093 1.00 0.00 H new ATOM 485 N LYS A 32 -19.991 1.794 -25.124 1.00 0.00 N ATOM 486 CA LYS A 32 -20.846 2.514 -24.196 1.00 0.00 C ATOM 487 C LYS A 32 -21.405 1.537 -23.159 1.00 0.00 C ATOM 488 O LYS A 32 -21.829 0.435 -23.505 1.00 0.00 O ATOM 489 CB LYS A 32 -21.926 3.289 -24.954 1.00 0.00 C ATOM 490 CG LYS A 32 -22.691 4.225 -24.015 1.00 0.00 C ATOM 491 CD LYS A 32 -22.765 5.640 -24.591 1.00 0.00 C ATOM 492 CE LYS A 32 -24.145 6.257 -24.356 1.00 0.00 C ATOM 493 NZ LYS A 32 -24.033 7.476 -23.523 1.00 0.00 N ATOM 0 H LYS A 32 -20.425 1.574 -26.020 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.270 3.263 -23.651 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -21.468 3.868 -25.756 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -22.620 2.590 -25.421 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -23.698 3.841 -23.854 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -22.201 4.250 -23.042 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -22.000 6.265 -24.129 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -22.552 5.613 -25.660 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -24.607 6.504 -25.312 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -24.795 5.533 -23.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -24.863 7.549 -22.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -23.170 7.423 -22.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -23.987 8.314 -24.138 1.00 0.00 H new ATOM 507 N GLY A 33 -21.386 1.975 -21.909 1.00 0.00 N ATOM 508 CA GLY A 33 -21.884 1.153 -20.820 1.00 0.00 C ATOM 509 C GLY A 33 -20.856 1.054 -19.692 1.00 0.00 C ATOM 510 O GLY A 33 -21.205 1.157 -18.517 1.00 0.00 O ATOM 0 H GLY A 33 -21.033 2.889 -21.626 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.812 1.577 -20.435 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.119 0.155 -21.191 1.00 0.00 H new ATOM 514 N HIS A 34 -19.607 0.856 -20.088 1.00 0.00 N ATOM 515 CA HIS A 34 -18.526 0.742 -19.125 1.00 0.00 C ATOM 516 C HIS A 34 -17.506 1.857 -19.365 1.00 0.00 C ATOM 517 O HIS A 34 -17.408 2.387 -20.470 1.00 0.00 O ATOM 518 CB HIS A 34 -17.900 -0.653 -19.173 1.00 0.00 C ATOM 519 CG HIS A 34 -17.092 -0.922 -20.420 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.553 -1.715 -21.456 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.849 -0.494 -20.786 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.622 -1.756 -22.398 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.567 -0.999 -21.980 1.00 0.00 N ATOM 0 H HIS A 34 -19.320 0.772 -21.063 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.919 0.866 -18.116 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.258 -0.782 -18.302 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.692 -1.398 -19.098 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.456 -2.188 -21.489 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.204 0.147 -20.203 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.687 -2.294 -23.332 1.00 0.00 H new ATOM 531 N TRP A 35 -16.772 2.181 -18.310 1.00 0.00 N ATOM 532 CA TRP A 35 -15.763 3.223 -18.391 1.00 0.00 C ATOM 533 C TRP A 35 -14.439 2.570 -18.794 1.00 0.00 C ATOM 534 O TRP A 35 -14.278 1.357 -18.669 1.00 0.00 O ATOM 535 CB TRP A 35 -15.671 4.001 -17.078 1.00 0.00 C ATOM 536 CG TRP A 35 -16.502 5.285 -17.054 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.766 5.457 -17.467 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.076 6.578 -16.575 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.183 6.760 -17.288 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.123 7.463 -16.730 1.00 0.00 C ATOM 541 CE3 TRP A 35 -14.846 6.985 -16.029 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.046 8.812 -16.362 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -14.786 8.336 -15.667 1.00 0.00 C ATOM 544 CH2 TRP A 35 -15.831 9.241 -15.816 1.00 0.00 C ATOM 0 H TRP A 35 -16.856 1.740 -17.394 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.031 3.961 -19.147 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.996 3.355 -16.262 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.627 4.253 -16.889 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.380 4.674 -17.887 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.101 7.138 -17.522 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.014 6.309 -15.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -17.880 9.486 -16.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -13.863 8.701 -15.242 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -15.706 10.270 -15.512 1.00 0.00 H new ATOM 555 N ALA A 36 -13.524 3.403 -19.268 1.00 0.00 N ATOM 556 CA ALA A 36 -12.220 2.922 -19.689 1.00 0.00 C ATOM 557 C ALA A 36 -11.522 2.252 -18.503 1.00 0.00 C ATOM 558 O ALA A 36 -10.796 1.274 -18.678 1.00 0.00 O ATOM 559 CB ALA A 36 -11.407 4.084 -20.264 1.00 0.00 C ATOM 0 H ALA A 36 -13.661 4.409 -19.370 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.322 2.176 -20.477 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.428 3.722 -20.580 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.932 4.506 -21.121 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.281 4.852 -19.501 1.00 0.00 H new ATOM 565 N LYS A 37 -11.765 2.805 -17.325 1.00 0.00 N ATOM 566 CA LYS A 37 -11.169 2.273 -16.111 1.00 0.00 C ATOM 567 C LYS A 37 -11.759 0.893 -15.821 1.00 0.00 C ATOM 568 O LYS A 37 -11.273 0.178 -14.945 1.00 0.00 O ATOM 569 CB LYS A 37 -11.327 3.266 -14.957 1.00 0.00 C ATOM 570 CG LYS A 37 -10.528 4.544 -15.220 1.00 0.00 C ATOM 571 CD LYS A 37 -11.458 5.712 -15.557 1.00 0.00 C ATOM 572 CE LYS A 37 -10.693 6.838 -16.255 1.00 0.00 C ATOM 573 NZ LYS A 37 -9.973 7.668 -15.263 1.00 0.00 N ATOM 0 H LYS A 37 -12.367 3.617 -17.184 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.095 2.139 -16.240 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.381 3.512 -14.826 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.989 2.806 -14.028 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.931 4.791 -14.342 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.832 4.379 -16.043 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.267 5.364 -16.200 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.917 6.091 -14.644 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.984 6.417 -16.968 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.386 7.459 -16.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.459 8.428 -15.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.656 8.085 -14.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.298 7.075 -14.739 1.00 0.00 H new ATOM 587 N ASP A 38 -12.798 0.558 -16.571 1.00 0.00 N ATOM 588 CA ASP A 38 -13.460 -0.724 -16.405 1.00 0.00 C ATOM 589 C ASP A 38 -13.570 -1.416 -17.765 1.00 0.00 C ATOM 590 O ASP A 38 -14.435 -2.269 -17.963 1.00 0.00 O ATOM 591 CB ASP A 38 -14.874 -0.547 -15.848 1.00 0.00 C ATOM 592 CG ASP A 38 -15.323 -1.630 -14.866 1.00 0.00 C ATOM 593 OD1 ASP A 38 -14.663 -2.691 -14.851 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.315 -1.371 -14.151 1.00 0.00 O ATOM 0 H ASP A 38 -13.198 1.153 -17.296 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.871 -1.320 -15.708 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.933 0.421 -15.350 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.576 -0.520 -16.682 1.00 0.00 H new ATOM 599 N CYS A 39 -12.683 -1.024 -18.667 1.00 0.00 N ATOM 600 CA CYS A 39 -12.669 -1.596 -20.002 1.00 0.00 C ATOM 601 C CYS A 39 -12.229 -3.057 -19.895 1.00 0.00 C ATOM 602 O CYS A 39 -11.195 -3.356 -19.298 1.00 0.00 O ATOM 603 CB CYS A 39 -11.772 -0.798 -20.951 1.00 0.00 C ATOM 604 SG CYS A 39 -11.972 -1.410 -22.664 1.00 0.00 S ATOM 0 H CYS A 39 -11.968 -0.316 -18.499 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.671 -1.550 -20.430 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.028 0.260 -20.902 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.730 -0.889 -20.643 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.017 -0.856 -23.204 1.00 0.00 H new ATOM 609 N PRO A 40 -13.056 -3.953 -20.499 1.00 0.00 N ATOM 610 CA PRO A 40 -12.762 -5.376 -20.476 1.00 0.00 C ATOM 611 C PRO A 40 -11.628 -5.716 -21.446 1.00 0.00 C ATOM 612 O PRO A 40 -11.054 -6.804 -21.379 1.00 0.00 O ATOM 613 CB PRO A 40 -14.074 -6.054 -20.834 1.00 0.00 C ATOM 614 CG PRO A 40 -14.929 -4.985 -21.496 1.00 0.00 C ATOM 615 CD PRO A 40 -14.287 -3.636 -21.215 1.00 0.00 C ATOM 0 HA PRO A 40 -12.405 -5.717 -19.504 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.908 -6.894 -21.508 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.564 -6.451 -19.945 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.996 -5.160 -22.570 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -15.946 -5.013 -21.105 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.080 -3.096 -22.139 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -14.942 -3.003 -20.616 1.00 0.00 H new ATOM 623 N LYS A 41 -11.338 -4.768 -22.325 1.00 0.00 N ATOM 624 CA LYS A 41 -10.284 -4.954 -23.306 1.00 0.00 C ATOM 625 C LYS A 41 -8.924 -4.765 -22.630 1.00 0.00 C ATOM 626 O LYS A 41 -7.890 -5.096 -23.206 1.00 0.00 O ATOM 627 CB LYS A 41 -10.504 -4.037 -24.510 1.00 0.00 C ATOM 628 CG LYS A 41 -9.945 -4.664 -25.789 1.00 0.00 C ATOM 629 CD LYS A 41 -9.238 -3.618 -26.651 1.00 0.00 C ATOM 630 CE LYS A 41 -7.719 -3.778 -26.573 1.00 0.00 C ATOM 631 NZ LYS A 41 -7.295 -5.029 -27.239 1.00 0.00 N ATOM 0 H LYS A 41 -11.815 -3.868 -22.378 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.306 -5.970 -23.700 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.569 -3.842 -24.633 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.022 -3.076 -24.332 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.247 -5.460 -25.532 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.755 -5.121 -26.358 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.565 -3.714 -27.686 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.519 -2.618 -26.320 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.233 -2.925 -27.046 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.402 -3.789 -25.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.309 -4.937 -27.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.371 -5.822 -26.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.907 -5.210 -28.060 1.00 0.00 H new ATOM 645 N LYS A 42 -8.971 -4.235 -21.417 1.00 0.00 N ATOM 646 CA LYS A 42 -7.756 -3.998 -20.656 1.00 0.00 C ATOM 647 C LYS A 42 -7.147 -5.341 -20.245 1.00 0.00 C ATOM 648 O LYS A 42 -7.731 -6.074 -19.449 1.00 0.00 O ATOM 649 CB LYS A 42 -8.036 -3.063 -19.477 1.00 0.00 C ATOM 650 CG LYS A 42 -7.972 -1.598 -19.913 1.00 0.00 C ATOM 651 CD LYS A 42 -8.043 -0.663 -18.704 1.00 0.00 C ATOM 652 CE LYS A 42 -7.811 0.791 -19.121 1.00 0.00 C ATOM 653 NZ LYS A 42 -8.354 1.715 -18.100 1.00 0.00 N ATOM 0 H LYS A 42 -9.832 -3.963 -20.942 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.015 -3.486 -21.270 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.020 -3.280 -19.062 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.309 -3.243 -18.685 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.048 -1.418 -20.462 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.795 -1.381 -20.594 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.017 -0.756 -18.224 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.295 -0.958 -17.968 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.744 0.972 -19.253 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.288 0.981 -20.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.219 2.697 -18.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.369 1.530 -17.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.856 1.568 -17.199 1.00 0.00 H new