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 143:sc= -0.986 USER MOD Set 1.2: A 29 CYS SG : rot -53:sc= -3.13! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -7.43! C(o=-13!,f=-13!) USER MOD Set 1.4: A 39 CYS SG : rot 76:sc= -1.29 USER MOD Single : A 25 GLN : amide:sc= -0.711 K(o=-0.71,f=-1.6) 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+ -148:sc= 0.29 (180deg=0.00842) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.265 9.698 -24.622 1.00 0.00 N ATOM 333 CA ASP A 22 -20.364 9.922 -23.699 1.00 0.00 C ATOM 334 C ASP A 22 -19.843 9.834 -22.262 1.00 0.00 C ATOM 335 O ASP A 22 -18.823 9.196 -22.007 1.00 0.00 O ATOM 336 CB ASP A 22 -21.455 8.863 -23.872 1.00 0.00 C ATOM 337 CG ASP A 22 -22.541 9.215 -24.890 1.00 0.00 C ATOM 338 OD1 ASP A 22 -22.162 9.677 -25.988 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.726 9.014 -24.548 1.00 0.00 O ATOM 0 HA ASP A 22 -20.782 10.907 -23.906 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.986 7.926 -24.172 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.927 8.688 -22.905 1.00 0.00 H new ATOM 344 N ARG A 23 -20.569 10.482 -21.363 1.00 0.00 N ATOM 345 CA ARG A 23 -20.193 10.484 -19.959 1.00 0.00 C ATOM 346 C ARG A 23 -20.327 9.078 -19.371 1.00 0.00 C ATOM 347 O ARG A 23 -19.917 8.833 -18.238 1.00 0.00 O ATOM 348 CB ARG A 23 -21.066 11.450 -19.157 1.00 0.00 C ATOM 349 CG ARG A 23 -20.394 12.818 -19.026 1.00 0.00 C ATOM 350 CD ARG A 23 -19.017 12.692 -18.373 1.00 0.00 C ATOM 351 NE ARG A 23 -18.875 13.696 -17.294 1.00 0.00 N ATOM 352 CZ ARG A 23 -17.765 13.857 -16.559 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.696 13.083 -16.783 1.00 0.00 N ATOM 354 NH2 ARG A 23 -17.727 14.793 -15.601 1.00 0.00 N ATOM 0 H ARG A 23 -21.415 11.009 -21.579 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.155 10.811 -19.894 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -22.034 11.562 -19.646 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.255 11.037 -18.166 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.293 13.273 -20.011 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -21.023 13.481 -18.432 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.888 11.689 -17.967 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.236 12.836 -19.120 1.00 0.00 H new ATOM 0 HE ARG A 23 -19.671 14.303 -17.098 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.726 12.371 -17.513 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.852 13.205 -16.224 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.542 15.382 -15.431 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.883 14.916 -15.041 1.00 0.00 H new ATOM 368 N ASP A 24 -20.901 8.190 -20.170 1.00 0.00 N ATOM 369 CA ASP A 24 -21.095 6.815 -19.742 1.00 0.00 C ATOM 370 C ASP A 24 -20.542 5.870 -20.812 1.00 0.00 C ATOM 371 O ASP A 24 -21.000 4.737 -20.940 1.00 0.00 O ATOM 372 CB ASP A 24 -22.581 6.499 -19.556 1.00 0.00 C ATOM 373 CG ASP A 24 -22.940 5.844 -18.221 1.00 0.00 C ATOM 374 OD1 ASP A 24 -23.021 6.595 -17.225 1.00 0.00 O ATOM 375 OD2 ASP A 24 -23.125 4.608 -18.226 1.00 0.00 O ATOM 0 H ASP A 24 -21.238 8.396 -21.111 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.577 6.682 -18.793 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -23.149 7.424 -19.654 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.901 5.841 -20.364 1.00 0.00 H new ATOM 380 N GLN A 25 -19.564 6.374 -21.552 1.00 0.00 N ATOM 381 CA GLN A 25 -18.945 5.590 -22.606 1.00 0.00 C ATOM 382 C GLN A 25 -17.526 5.183 -22.201 1.00 0.00 C ATOM 383 O GLN A 25 -17.056 5.549 -21.125 1.00 0.00 O ATOM 384 CB GLN A 25 -18.939 6.357 -23.929 1.00 0.00 C ATOM 385 CG GLN A 25 -20.021 5.831 -24.874 1.00 0.00 C ATOM 386 CD GLN A 25 -20.065 6.649 -26.166 1.00 0.00 C ATOM 387 OE1 GLN A 25 -19.155 7.392 -26.493 1.00 0.00 O ATOM 388 NE2 GLN A 25 -21.173 6.472 -26.880 1.00 0.00 N ATOM 0 H GLN A 25 -19.186 7.315 -21.442 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.534 4.685 -22.752 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.102 7.418 -23.739 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.962 6.264 -24.402 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -19.827 4.784 -25.108 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.992 5.872 -24.380 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -21.897 5.834 -26.549 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -21.299 6.974 -27.759 1.00 0.00 H new ATOM 397 N CYS A 26 -16.884 4.433 -23.084 1.00 0.00 N ATOM 398 CA CYS A 26 -15.529 3.973 -22.833 1.00 0.00 C ATOM 399 C CYS A 26 -14.585 4.718 -23.779 1.00 0.00 C ATOM 400 O CYS A 26 -14.874 4.857 -24.967 1.00 0.00 O ATOM 401 CB CYS A 26 -15.409 2.456 -22.985 1.00 0.00 C ATOM 402 SG CYS A 26 -13.686 1.929 -22.663 1.00 0.00 S ATOM 0 H CYS A 26 -17.278 4.132 -23.976 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.254 4.191 -21.801 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.086 1.958 -22.291 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.707 2.158 -23.990 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.690 0.788 -22.040 1.00 0.00 H new ATOM 407 N ALA A 27 -13.477 5.179 -23.217 1.00 0.00 N ATOM 408 CA ALA A 27 -12.490 5.907 -23.996 1.00 0.00 C ATOM 409 C ALA A 27 -11.288 4.998 -24.263 1.00 0.00 C ATOM 410 O ALA A 27 -10.145 5.453 -24.249 1.00 0.00 O ATOM 411 CB ALA A 27 -12.099 7.188 -23.256 1.00 0.00 C ATOM 0 H ALA A 27 -13.241 5.062 -22.232 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.903 6.201 -24.961 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.359 7.734 -23.840 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.982 7.811 -23.116 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.677 6.932 -22.284 1.00 0.00 H new ATOM 417 N TYR A 28 -11.587 3.729 -24.501 1.00 0.00 N ATOM 418 CA TYR A 28 -10.546 2.753 -24.772 1.00 0.00 C ATOM 419 C TYR A 28 -10.919 1.869 -25.964 1.00 0.00 C ATOM 420 O TYR A 28 -10.178 1.795 -26.942 1.00 0.00 O ATOM 421 CB TYR A 28 -10.448 1.882 -23.517 1.00 0.00 C ATOM 422 CG TYR A 28 -9.055 1.298 -23.273 1.00 0.00 C ATOM 423 CD1 TYR A 28 -7.995 2.135 -22.990 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.859 -0.067 -23.337 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.684 1.584 -22.761 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.548 -0.617 -23.108 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.526 0.235 -22.830 1.00 0.00 C ATOM 428 OH TYR A 28 -5.288 -0.285 -22.614 1.00 0.00 O ATOM 0 H TYR A 28 -12.536 3.355 -24.512 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.606 3.251 -25.010 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.738 2.477 -22.651 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.165 1.065 -23.597 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.148 3.203 -22.940 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.689 -0.722 -23.559 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.845 2.228 -22.540 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.380 -1.683 -23.156 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.325 -1.261 -22.694 1.00 0.00 H new ATOM 438 N CYS A 29 -12.069 1.221 -25.841 1.00 0.00 N ATOM 439 CA CYS A 29 -12.550 0.345 -26.896 1.00 0.00 C ATOM 440 C CYS A 29 -13.570 1.118 -27.735 1.00 0.00 C ATOM 441 O CYS A 29 -13.746 0.836 -28.919 1.00 0.00 O ATOM 442 CB CYS A 29 -13.138 -0.949 -26.332 1.00 0.00 C ATOM 443 SG CYS A 29 -14.559 -0.569 -25.243 1.00 0.00 S ATOM 0 H CYS A 29 -12.681 1.285 -25.027 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.716 0.042 -27.529 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.457 -1.598 -27.147 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.375 -1.491 -25.773 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.196 0.295 -24.342 1.00 0.00 H new ATOM 448 N LYS A 30 -14.215 2.077 -27.087 1.00 0.00 N ATOM 449 CA LYS A 30 -15.213 2.893 -27.758 1.00 0.00 C ATOM 450 C LYS A 30 -16.596 2.269 -27.555 1.00 0.00 C ATOM 451 O LYS A 30 -17.477 2.415 -28.401 1.00 0.00 O ATOM 452 CB LYS A 30 -14.840 3.095 -29.228 1.00 0.00 C ATOM 453 CG LYS A 30 -15.241 4.491 -29.709 1.00 0.00 C ATOM 454 CD LYS A 30 -14.230 5.542 -29.248 1.00 0.00 C ATOM 455 CE LYS A 30 -14.374 6.834 -30.054 1.00 0.00 C ATOM 456 NZ LYS A 30 -13.485 6.811 -31.236 1.00 0.00 N ATOM 0 H LYS A 30 -14.066 2.307 -26.105 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.245 3.891 -27.321 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.767 2.957 -29.357 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.334 2.340 -29.839 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.309 4.499 -30.797 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.231 4.741 -29.326 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -14.377 5.752 -28.189 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.218 5.151 -29.359 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.409 6.957 -30.373 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.130 7.690 -29.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.596 7.696 -31.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.497 6.716 -30.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.736 6.005 -31.844 1.00 0.00 H new ATOM 470 N GLU A 31 -16.743 1.586 -26.429 1.00 0.00 N ATOM 471 CA GLU A 31 -18.002 0.940 -26.105 1.00 0.00 C ATOM 472 C GLU A 31 -18.736 1.724 -25.015 1.00 0.00 C ATOM 473 O GLU A 31 -18.107 2.309 -24.136 1.00 0.00 O ATOM 474 CB GLU A 31 -17.780 -0.513 -25.680 1.00 0.00 C ATOM 475 CG GLU A 31 -17.364 -1.377 -26.871 1.00 0.00 C ATOM 476 CD GLU A 31 -17.886 -2.807 -26.721 1.00 0.00 C ATOM 477 OE1 GLU A 31 -19.066 -3.020 -27.074 1.00 0.00 O ATOM 478 OE2 GLU A 31 -17.093 -3.654 -26.257 1.00 0.00 O ATOM 0 H GLU A 31 -16.010 1.466 -25.730 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.624 0.931 -27.000 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -17.011 -0.556 -24.909 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -18.695 -0.910 -25.240 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -17.748 -0.941 -27.793 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -16.277 -1.390 -26.953 1.00 0.00 H new ATOM 485 N LYS A 32 -20.057 1.710 -25.110 1.00 0.00 N ATOM 486 CA LYS A 32 -20.884 2.413 -24.143 1.00 0.00 C ATOM 487 C LYS A 32 -21.454 1.409 -23.140 1.00 0.00 C ATOM 488 O LYS A 32 -21.869 0.314 -23.519 1.00 0.00 O ATOM 489 CB LYS A 32 -21.953 3.244 -24.856 1.00 0.00 C ATOM 490 CG LYS A 32 -23.047 2.347 -25.439 1.00 0.00 C ATOM 491 CD LYS A 32 -24.410 2.679 -24.832 1.00 0.00 C ATOM 492 CE LYS A 32 -25.494 2.728 -25.912 1.00 0.00 C ATOM 493 NZ LYS A 32 -26.388 1.554 -25.802 1.00 0.00 N ATOM 0 H LYS A 32 -20.576 1.223 -25.841 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.285 3.125 -23.576 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -22.394 3.953 -24.156 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -21.493 3.828 -25.653 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -23.087 2.473 -26.521 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -22.805 1.302 -25.248 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.671 1.931 -24.084 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -24.359 3.639 -24.319 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -26.074 3.645 -25.812 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -25.032 2.749 -26.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -27.117 1.603 -26.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -25.833 0.683 -25.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -26.843 1.551 -24.867 1.00 0.00 H new ATOM 507 N GLY A 33 -21.455 1.816 -21.879 1.00 0.00 N ATOM 508 CA GLY A 33 -21.967 0.965 -20.818 1.00 0.00 C ATOM 509 C GLY A 33 -20.938 0.807 -19.698 1.00 0.00 C ATOM 510 O GLY A 33 -21.289 0.459 -18.571 1.00 0.00 O ATOM 0 H GLY A 33 -21.109 2.724 -21.568 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.885 1.392 -20.415 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.222 -0.014 -21.223 1.00 0.00 H new ATOM 514 N HIS A 34 -19.686 1.070 -20.046 1.00 0.00 N ATOM 515 CA HIS A 34 -18.603 0.961 -19.083 1.00 0.00 C ATOM 516 C HIS A 34 -17.589 2.080 -19.323 1.00 0.00 C ATOM 517 O HIS A 34 -17.595 2.713 -20.378 1.00 0.00 O ATOM 518 CB HIS A 34 -17.972 -0.433 -19.131 1.00 0.00 C ATOM 519 CG HIS A 34 -17.187 -0.708 -20.391 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.733 -1.352 -21.488 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.895 -0.419 -20.717 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.801 -1.442 -22.426 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.663 -0.864 -21.946 1.00 0.00 N ATOM 0 H HIS A 34 -19.398 1.358 -20.981 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.995 1.084 -18.073 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.313 -0.552 -18.271 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.759 -1.181 -19.035 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.690 -1.698 -21.562 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.181 0.086 -20.083 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.922 -1.894 -23.400 1.00 0.00 H new ATOM 531 N TRP A 35 -16.741 2.290 -18.327 1.00 0.00 N ATOM 532 CA TRP A 35 -15.722 3.322 -18.417 1.00 0.00 C ATOM 533 C TRP A 35 -14.403 2.653 -18.812 1.00 0.00 C ATOM 534 O TRP A 35 -14.261 1.437 -18.692 1.00 0.00 O ATOM 535 CB TRP A 35 -15.623 4.111 -17.110 1.00 0.00 C ATOM 536 CG TRP A 35 -16.504 5.360 -17.069 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.808 5.461 -17.358 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.087 6.694 -16.704 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.262 6.756 -17.208 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.182 7.529 -16.797 1.00 0.00 C ATOM 541 CE3 TRP A 35 -14.828 7.177 -16.309 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.128 8.898 -16.511 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -14.791 8.549 -16.027 1.00 0.00 C ATOM 544 CH2 TRP A 35 -15.883 9.403 -16.115 1.00 0.00 C ATOM 0 H TRP A 35 -16.739 1.763 -17.454 1.00 0.00 H new ATOM 0 HA TRP A 35 -15.983 4.055 -19.181 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.898 3.458 -16.282 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.585 4.406 -16.953 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.427 4.633 -17.670 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.214 7.085 -17.369 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -13.958 6.542 -16.229 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -17.999 9.531 -16.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -13.846 8.973 -15.719 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -15.773 10.451 -15.879 1.00 0.00 H new ATOM 555 N ALA A 36 -13.474 3.475 -19.275 1.00 0.00 N ATOM 556 CA ALA A 36 -12.173 2.979 -19.688 1.00 0.00 C ATOM 557 C ALA A 36 -11.501 2.277 -18.506 1.00 0.00 C ATOM 558 O ALA A 36 -10.824 1.265 -18.683 1.00 0.00 O ATOM 559 CB ALA A 36 -11.334 4.135 -20.234 1.00 0.00 C ATOM 0 H ALA A 36 -13.597 4.483 -19.373 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.278 2.248 -20.489 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.358 3.762 -20.544 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.841 4.580 -21.090 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.204 4.889 -19.458 1.00 0.00 H new ATOM 565 N LYS A 37 -11.710 2.843 -17.327 1.00 0.00 N ATOM 566 CA LYS A 37 -11.133 2.284 -16.116 1.00 0.00 C ATOM 567 C LYS A 37 -11.768 0.921 -15.835 1.00 0.00 C ATOM 568 O LYS A 37 -11.296 0.177 -14.977 1.00 0.00 O ATOM 569 CB LYS A 37 -11.261 3.273 -14.955 1.00 0.00 C ATOM 570 CG LYS A 37 -10.464 4.549 -15.232 1.00 0.00 C ATOM 571 CD LYS A 37 -10.867 5.667 -14.268 1.00 0.00 C ATOM 572 CE LYS A 37 -10.636 7.042 -14.897 1.00 0.00 C ATOM 573 NZ LYS A 37 -10.439 8.066 -13.845 1.00 0.00 N ATOM 0 H LYS A 37 -12.271 3.683 -17.184 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.064 2.117 -16.246 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.311 3.522 -14.799 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.903 2.809 -14.036 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.398 4.345 -15.133 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.632 4.872 -16.259 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.917 5.558 -13.998 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.291 5.583 -13.347 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.763 7.009 -15.549 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.489 7.311 -15.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.283 8.994 -14.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.284 8.109 -13.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.611 7.815 -13.267 1.00 0.00 H new ATOM 587 N ASP A 38 -12.831 0.635 -16.574 1.00 0.00 N ATOM 588 CA ASP A 38 -13.535 -0.626 -16.415 1.00 0.00 C ATOM 589 C ASP A 38 -13.687 -1.296 -17.783 1.00 0.00 C ATOM 590 O ASP A 38 -14.617 -2.071 -17.997 1.00 0.00 O ATOM 591 CB ASP A 38 -14.935 -0.405 -15.838 1.00 0.00 C ATOM 592 CG ASP A 38 -15.379 -1.444 -14.806 1.00 0.00 C ATOM 593 OD1 ASP A 38 -14.547 -1.768 -13.932 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.542 -1.890 -14.914 1.00 0.00 O ATOM 0 H ASP A 38 -13.221 1.255 -17.284 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.958 -1.252 -15.734 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.970 0.582 -15.376 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.653 -0.399 -16.658 1.00 0.00 H new ATOM 599 N CYS A 39 -12.760 -0.972 -18.671 1.00 0.00 N ATOM 600 CA CYS A 39 -12.779 -1.532 -20.011 1.00 0.00 C ATOM 601 C CYS A 39 -12.460 -3.026 -19.912 1.00 0.00 C ATOM 602 O CYS A 39 -11.480 -3.415 -19.279 1.00 0.00 O ATOM 603 CB CYS A 39 -11.809 -0.803 -20.944 1.00 0.00 C ATOM 604 SG CYS A 39 -12.040 -1.384 -22.664 1.00 0.00 S ATOM 0 H CYS A 39 -11.990 -0.328 -18.489 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.769 -1.400 -20.448 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -11.977 0.273 -20.889 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.782 -0.982 -20.626 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.119 -0.855 -23.160 1.00 0.00 H new ATOM 609 N PRO A 40 -13.331 -3.844 -20.563 1.00 0.00 N ATOM 610 CA PRO A 40 -13.152 -5.285 -20.553 1.00 0.00 C ATOM 611 C PRO A 40 -12.011 -5.702 -21.484 1.00 0.00 C ATOM 612 O PRO A 40 -11.715 -6.889 -21.614 1.00 0.00 O ATOM 613 CB PRO A 40 -14.499 -5.851 -20.976 1.00 0.00 C ATOM 614 CG PRO A 40 -15.238 -4.708 -21.652 1.00 0.00 C ATOM 615 CD PRO A 40 -14.503 -3.418 -21.322 1.00 0.00 C ATOM 0 HA PRO A 40 -12.863 -5.666 -19.574 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.372 -6.692 -21.658 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -15.055 -6.220 -20.114 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.274 -4.862 -22.731 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.269 -4.660 -21.302 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.216 -2.883 -22.227 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -15.129 -2.743 -20.738 1.00 0.00 H new ATOM 623 N LYS A 41 -11.402 -4.704 -22.104 1.00 0.00 N ATOM 624 CA LYS A 41 -10.299 -4.952 -23.018 1.00 0.00 C ATOM 625 C LYS A 41 -8.975 -4.691 -22.296 1.00 0.00 C ATOM 626 O LYS A 41 -7.923 -5.155 -22.734 1.00 0.00 O ATOM 627 CB LYS A 41 -10.471 -4.135 -24.300 1.00 0.00 C ATOM 628 CG LYS A 41 -9.491 -4.597 -25.380 1.00 0.00 C ATOM 629 CD LYS A 41 -9.209 -3.475 -26.382 1.00 0.00 C ATOM 630 CE LYS A 41 -7.718 -3.399 -26.715 1.00 0.00 C ATOM 631 NZ LYS A 41 -7.330 -4.508 -27.615 1.00 0.00 N ATOM 0 H LYS A 41 -11.651 -3.721 -21.992 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.292 -5.996 -23.331 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.493 -4.235 -24.665 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.311 -3.078 -24.086 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.558 -4.918 -24.916 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.901 -5.461 -25.902 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.781 -3.645 -27.294 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.542 -2.522 -25.970 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.494 -2.443 -27.188 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.132 -3.446 -25.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.315 -4.441 -27.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.526 -5.417 -27.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.876 -4.446 -28.498 1.00 0.00 H new ATOM 645 N LYS A 42 -9.071 -3.951 -21.201 1.00 0.00 N ATOM 646 CA LYS A 42 -7.894 -3.623 -20.415 1.00 0.00 C ATOM 647 C LYS A 42 -7.081 -4.895 -20.166 1.00 0.00 C ATOM 648 O LYS A 42 -7.465 -5.732 -19.352 1.00 0.00 O ATOM 649 CB LYS A 42 -8.294 -2.888 -19.133 1.00 0.00 C ATOM 650 CG LYS A 42 -8.434 -1.385 -19.383 1.00 0.00 C ATOM 651 CD LYS A 42 -7.100 -0.668 -19.169 1.00 0.00 C ATOM 652 CE LYS A 42 -7.300 0.651 -18.419 1.00 0.00 C ATOM 653 NZ LYS A 42 -7.764 1.708 -19.345 1.00 0.00 N ATOM 0 H LYS A 42 -9.945 -3.570 -20.840 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.250 -2.935 -20.963 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.237 -3.287 -18.760 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.545 -3.064 -18.360 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.784 -1.213 -20.401 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.186 -0.970 -18.712 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.424 -1.311 -18.606 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.628 -0.475 -20.132 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.028 0.515 -17.619 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.364 0.955 -17.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.398 2.630 -19.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.417 1.506 -20.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.804 1.732 -19.351 1.00 0.00 H new