USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=7 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= -1.91 USER MOD Set 1.2: A 29 CYS SG : rot -51:sc= -2.25! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -4.76 K(o=-9.8,f=-7.4) USER MOD Set 1.4: A 39 CYS SG : rot 95:sc= -0.84 USER MOD Single : A 25 GLN : amide:sc= -0.811 K(o=-0.81,f=-3.2!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -154:sc= -0.0346 (180deg=-0.363) 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+ 157:sc= 0 (180deg=-0.368) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.177 9.965 -24.417 1.00 0.00 N ATOM 333 CA ASP A 22 -20.319 10.112 -23.531 1.00 0.00 C ATOM 334 C ASP A 22 -19.877 9.854 -22.089 1.00 0.00 C ATOM 335 O ASP A 22 -18.900 9.145 -21.853 1.00 0.00 O ATOM 336 CB ASP A 22 -21.417 9.103 -23.876 1.00 0.00 C ATOM 337 CG ASP A 22 -22.049 9.282 -25.258 1.00 0.00 C ATOM 338 OD1 ASP A 22 -22.927 10.165 -25.370 1.00 0.00 O ATOM 339 OD2 ASP A 22 -21.639 8.533 -26.170 1.00 0.00 O ATOM 0 HA ASP A 22 -20.708 11.123 -23.648 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -20.999 8.098 -23.811 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -22.202 9.171 -23.123 1.00 0.00 H new ATOM 344 N ARG A 23 -20.617 10.445 -21.163 1.00 0.00 N ATOM 345 CA ARG A 23 -20.314 10.289 -19.750 1.00 0.00 C ATOM 346 C ARG A 23 -20.507 8.832 -19.324 1.00 0.00 C ATOM 347 O ARG A 23 -20.144 8.454 -18.211 1.00 0.00 O ATOM 348 CB ARG A 23 -21.207 11.187 -18.892 1.00 0.00 C ATOM 349 CG ARG A 23 -20.574 12.567 -18.700 1.00 0.00 C ATOM 350 CD ARG A 23 -19.193 12.451 -18.053 1.00 0.00 C ATOM 351 NE ARG A 23 -19.087 13.392 -16.915 1.00 0.00 N ATOM 352 CZ ARG A 23 -17.965 13.597 -16.212 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.846 12.929 -16.525 1.00 0.00 N ATOM 354 NH2 ARG A 23 -17.961 14.471 -15.196 1.00 0.00 N ATOM 0 H ARG A 23 -21.426 11.033 -21.363 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.275 10.581 -19.600 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -22.183 11.293 -19.365 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.372 10.720 -17.921 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.487 13.068 -19.664 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -21.221 13.184 -18.077 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -19.028 11.430 -17.708 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.418 12.668 -18.788 1.00 0.00 H new ATOM 0 HE ARG A 23 -19.920 13.917 -16.650 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.848 12.264 -17.299 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.992 13.085 -15.990 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.812 14.980 -14.958 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.107 14.627 -14.661 1.00 0.00 H new ATOM 368 N ASP A 24 -21.078 8.054 -20.231 1.00 0.00 N ATOM 369 CA ASP A 24 -21.324 6.647 -19.963 1.00 0.00 C ATOM 370 C ASP A 24 -20.711 5.804 -21.083 1.00 0.00 C ATOM 371 O ASP A 24 -21.212 4.726 -21.399 1.00 0.00 O ATOM 372 CB ASP A 24 -22.824 6.350 -19.915 1.00 0.00 C ATOM 373 CG ASP A 24 -23.611 6.791 -21.150 1.00 0.00 C ATOM 374 OD1 ASP A 24 -23.790 8.019 -21.300 1.00 0.00 O ATOM 375 OD2 ASP A 24 -24.016 5.891 -21.916 1.00 0.00 O ATOM 0 H ASP A 24 -21.378 8.371 -21.153 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.877 6.404 -18.999 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -22.962 5.277 -19.779 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -23.248 6.840 -19.039 1.00 0.00 H new ATOM 380 N GLN A 25 -19.635 6.327 -21.653 1.00 0.00 N ATOM 381 CA GLN A 25 -18.948 5.636 -22.731 1.00 0.00 C ATOM 382 C GLN A 25 -17.555 5.197 -22.276 1.00 0.00 C ATOM 383 O GLN A 25 -17.165 5.438 -21.135 1.00 0.00 O ATOM 384 CB GLN A 25 -18.866 6.515 -23.980 1.00 0.00 C ATOM 385 CG GLN A 25 -19.849 6.039 -25.051 1.00 0.00 C ATOM 386 CD GLN A 25 -19.111 5.596 -26.316 1.00 0.00 C ATOM 387 OE1 GLN A 25 -17.906 5.741 -26.446 1.00 0.00 O ATOM 388 NE2 GLN A 25 -19.898 5.051 -27.239 1.00 0.00 N ATOM 0 H GLN A 25 -19.222 7.221 -21.388 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.521 4.746 -22.991 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.084 7.550 -23.716 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.851 6.494 -24.378 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -20.442 5.211 -24.663 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.544 6.842 -25.294 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -20.899 4.959 -27.066 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -19.501 4.724 -28.120 1.00 0.00 H new ATOM 397 N CYS A 26 -16.842 4.559 -23.193 1.00 0.00 N ATOM 398 CA CYS A 26 -15.501 4.083 -22.901 1.00 0.00 C ATOM 399 C CYS A 26 -14.528 4.768 -23.863 1.00 0.00 C ATOM 400 O CYS A 26 -14.769 4.811 -25.069 1.00 0.00 O ATOM 401 CB CYS A 26 -15.410 2.558 -22.988 1.00 0.00 C ATOM 402 SG CYS A 26 -13.679 2.020 -22.741 1.00 0.00 S ATOM 0 H CYS A 26 -17.168 4.361 -24.139 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.237 4.339 -21.875 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.052 2.103 -22.234 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.770 2.219 -23.959 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.963 3.030 -22.343 1.00 0.00 H new ATOM 407 N ALA A 27 -13.450 5.288 -23.294 1.00 0.00 N ATOM 408 CA ALA A 27 -12.441 5.969 -24.086 1.00 0.00 C ATOM 409 C ALA A 27 -11.252 5.031 -24.305 1.00 0.00 C ATOM 410 O ALA A 27 -10.102 5.468 -24.299 1.00 0.00 O ATOM 411 CB ALA A 27 -12.036 7.269 -23.390 1.00 0.00 C ATOM 0 H ALA A 27 -13.254 5.251 -22.294 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.838 6.234 -25.066 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.279 7.780 -23.985 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.909 7.913 -23.285 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.631 7.043 -22.404 1.00 0.00 H new ATOM 417 N TYR A 28 -11.570 3.758 -24.493 1.00 0.00 N ATOM 418 CA TYR A 28 -10.542 2.755 -24.713 1.00 0.00 C ATOM 419 C TYR A 28 -10.888 1.871 -25.913 1.00 0.00 C ATOM 420 O TYR A 28 -10.077 1.710 -26.824 1.00 0.00 O ATOM 421 CB TYR A 28 -10.518 1.892 -23.450 1.00 0.00 C ATOM 422 CG TYR A 28 -9.144 1.302 -23.126 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.068 2.138 -22.907 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.981 -0.066 -23.053 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.775 1.582 -22.603 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.687 -0.622 -22.749 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.648 0.230 -22.538 1.00 0.00 C ATOM 428 OH TYR A 28 -5.427 -0.295 -22.251 1.00 0.00 O ATOM 0 H TYR A 28 -12.525 3.399 -24.497 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.581 3.228 -24.915 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.852 2.494 -22.605 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.234 1.078 -23.565 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.196 3.209 -22.964 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.823 -0.720 -23.224 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.925 2.225 -22.430 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.545 -1.691 -22.690 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.487 -1.273 -22.237 1.00 0.00 H new ATOM 438 N CYS A 29 -12.092 1.320 -25.875 1.00 0.00 N ATOM 439 CA CYS A 29 -12.555 0.456 -26.948 1.00 0.00 C ATOM 440 C CYS A 29 -13.651 1.194 -27.719 1.00 0.00 C ATOM 441 O CYS A 29 -13.920 0.878 -28.878 1.00 0.00 O ATOM 442 CB CYS A 29 -13.041 -0.894 -26.417 1.00 0.00 C ATOM 443 SG CYS A 29 -14.505 -0.656 -25.346 1.00 0.00 S ATOM 0 H CYS A 29 -12.762 1.455 -25.118 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.727 0.231 -27.621 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.292 -1.552 -27.249 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.244 -1.381 -25.855 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.245 0.250 -24.451 1.00 0.00 H new ATOM 448 N LYS A 30 -14.254 2.163 -27.047 1.00 0.00 N ATOM 449 CA LYS A 30 -15.315 2.948 -27.655 1.00 0.00 C ATOM 450 C LYS A 30 -16.665 2.298 -27.347 1.00 0.00 C ATOM 451 O LYS A 30 -17.632 2.488 -28.084 1.00 0.00 O ATOM 452 CB LYS A 30 -15.051 3.138 -29.150 1.00 0.00 C ATOM 453 CG LYS A 30 -15.525 4.515 -29.619 1.00 0.00 C ATOM 454 CD LYS A 30 -14.359 5.503 -29.686 1.00 0.00 C ATOM 455 CE LYS A 30 -14.393 6.472 -28.502 1.00 0.00 C ATOM 456 NZ LYS A 30 -15.560 7.376 -28.606 1.00 0.00 N ATOM 0 H LYS A 30 -14.028 2.423 -26.087 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.339 3.951 -27.229 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.986 3.028 -29.352 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.565 2.360 -29.715 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.990 4.428 -30.601 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.287 4.893 -28.938 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -13.415 4.958 -29.687 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.405 6.063 -30.620 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.441 5.913 -27.568 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.474 7.057 -28.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.358 8.263 -28.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.751 7.582 -29.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.392 6.919 -28.181 1.00 0.00 H new ATOM 470 N GLU A 31 -16.689 1.544 -26.258 1.00 0.00 N ATOM 471 CA GLU A 31 -17.905 0.865 -25.843 1.00 0.00 C ATOM 472 C GLU A 31 -18.810 1.823 -25.067 1.00 0.00 C ATOM 473 O GLU A 31 -18.338 2.811 -24.506 1.00 0.00 O ATOM 474 CB GLU A 31 -17.582 -0.379 -25.013 1.00 0.00 C ATOM 475 CG GLU A 31 -18.862 -1.047 -24.506 1.00 0.00 C ATOM 476 CD GLU A 31 -19.731 -1.521 -25.672 1.00 0.00 C ATOM 477 OE1 GLU A 31 -19.451 -2.631 -26.175 1.00 0.00 O ATOM 478 OE2 GLU A 31 -20.657 -0.763 -26.035 1.00 0.00 O ATOM 0 H GLU A 31 -15.885 1.388 -25.650 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.438 0.537 -26.736 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -17.013 -1.086 -25.617 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -16.952 -0.103 -24.167 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -18.607 -1.894 -23.870 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -19.424 -0.344 -23.891 1.00 0.00 H new ATOM 485 N LYS A 32 -20.094 1.498 -25.059 1.00 0.00 N ATOM 486 CA LYS A 32 -21.069 2.317 -24.360 1.00 0.00 C ATOM 487 C LYS A 32 -21.678 1.511 -23.211 1.00 0.00 C ATOM 488 O LYS A 32 -22.378 0.526 -23.442 1.00 0.00 O ATOM 489 CB LYS A 32 -22.106 2.869 -25.340 1.00 0.00 C ATOM 490 CG LYS A 32 -23.090 3.802 -24.631 1.00 0.00 C ATOM 491 CD LYS A 32 -24.536 3.399 -24.924 1.00 0.00 C ATOM 492 CE LYS A 32 -25.131 4.262 -26.039 1.00 0.00 C ATOM 493 NZ LYS A 32 -26.363 4.935 -25.572 1.00 0.00 N ATOM 0 H LYS A 32 -20.482 0.678 -25.526 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.586 3.188 -23.917 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -21.602 3.408 -26.142 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -22.650 2.045 -25.802 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -22.912 3.775 -23.556 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -22.922 4.829 -24.956 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.573 2.349 -25.213 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -25.136 3.502 -24.020 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -24.402 5.006 -26.359 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -25.355 3.642 -26.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -26.754 5.516 -26.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -27.063 4.220 -25.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -26.140 5.542 -24.758 1.00 0.00 H new ATOM 507 N GLY A 33 -21.387 1.958 -21.998 1.00 0.00 N ATOM 508 CA GLY A 33 -21.897 1.289 -20.812 1.00 0.00 C ATOM 509 C GLY A 33 -20.845 1.266 -19.702 1.00 0.00 C ATOM 510 O GLY A 33 -21.115 1.685 -18.577 1.00 0.00 O ATOM 0 H GLY A 33 -20.805 2.774 -21.811 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.793 1.800 -20.459 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.189 0.269 -21.062 1.00 0.00 H new ATOM 514 N HIS A 34 -19.668 0.771 -20.056 1.00 0.00 N ATOM 515 CA HIS A 34 -18.574 0.687 -19.103 1.00 0.00 C ATOM 516 C HIS A 34 -17.604 1.847 -19.332 1.00 0.00 C ATOM 517 O HIS A 34 -17.661 2.515 -20.364 1.00 0.00 O ATOM 518 CB HIS A 34 -17.892 -0.680 -19.178 1.00 0.00 C ATOM 519 CG HIS A 34 -17.078 -0.892 -20.432 1.00 0.00 C ATOM 520 ND1 HIS A 34 -17.419 -1.822 -21.399 1.00 0.00 N ATOM 521 CD2 HIS A 34 -15.937 -0.285 -20.867 1.00 0.00 C ATOM 522 CE1 HIS A 34 -16.516 -1.769 -22.367 1.00 0.00 C ATOM 523 NE2 HIS A 34 -15.598 -0.816 -22.036 1.00 0.00 N ATOM 0 H HIS A 34 -19.448 0.424 -20.990 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.963 0.779 -18.089 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.242 -0.799 -18.311 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.653 -1.458 -19.115 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -18.228 -2.443 -21.371 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -15.400 0.495 -20.349 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -16.508 -2.374 -23.261 1.00 0.00 H new ATOM 531 N TRP A 35 -16.735 2.052 -18.352 1.00 0.00 N ATOM 532 CA TRP A 35 -15.754 3.121 -18.434 1.00 0.00 C ATOM 533 C TRP A 35 -14.414 2.502 -18.840 1.00 0.00 C ATOM 534 O TRP A 35 -14.223 1.293 -18.717 1.00 0.00 O ATOM 535 CB TRP A 35 -15.679 3.898 -17.119 1.00 0.00 C ATOM 536 CG TRP A 35 -16.645 5.083 -17.040 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.921 5.135 -17.446 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.358 6.392 -16.505 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.476 6.377 -17.212 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.495 7.165 -16.621 1.00 0.00 C ATOM 541 CE3 TRP A 35 -15.177 6.905 -15.940 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.563 8.497 -16.195 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -15.262 8.238 -15.519 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.399 9.030 -15.630 1.00 0.00 C ATOM 0 H TRP A 35 -16.690 1.496 -17.498 1.00 0.00 H new ATOM 0 HA TRP A 35 -16.043 3.853 -19.188 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.888 3.217 -16.294 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.661 4.263 -16.982 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.449 4.309 -17.899 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.430 6.664 -17.432 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.276 6.318 -15.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.465 9.082 -16.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.382 8.682 -15.077 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -16.384 10.052 -15.282 1.00 0.00 H new ATOM 555 N ALA A 36 -13.522 3.359 -19.314 1.00 0.00 N ATOM 556 CA ALA A 36 -12.207 2.912 -19.738 1.00 0.00 C ATOM 557 C ALA A 36 -11.496 2.243 -18.560 1.00 0.00 C ATOM 558 O ALA A 36 -10.805 1.240 -18.736 1.00 0.00 O ATOM 559 CB ALA A 36 -11.419 4.099 -20.297 1.00 0.00 C ATOM 0 H ALA A 36 -13.685 4.361 -19.414 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.292 2.173 -20.535 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.432 3.763 -20.615 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.951 4.520 -21.150 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.312 4.861 -19.525 1.00 0.00 H new ATOM 565 N LYS A 37 -11.690 2.824 -17.386 1.00 0.00 N ATOM 566 CA LYS A 37 -11.076 2.296 -16.179 1.00 0.00 C ATOM 567 C LYS A 37 -11.730 0.960 -15.822 1.00 0.00 C ATOM 568 O LYS A 37 -11.265 0.257 -14.926 1.00 0.00 O ATOM 569 CB LYS A 37 -11.134 3.330 -15.052 1.00 0.00 C ATOM 570 CG LYS A 37 -10.258 4.542 -15.375 1.00 0.00 C ATOM 571 CD LYS A 37 -11.112 5.794 -15.589 1.00 0.00 C ATOM 572 CE LYS A 37 -10.459 7.020 -14.948 1.00 0.00 C ATOM 573 NZ LYS A 37 -10.713 7.039 -13.490 1.00 0.00 N ATOM 0 H LYS A 37 -12.264 3.655 -17.244 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.017 2.099 -16.345 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.165 3.651 -14.901 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.802 2.875 -14.119 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.553 4.713 -14.561 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.669 4.342 -16.270 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.249 5.967 -16.656 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.103 5.640 -15.161 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.385 7.008 -15.136 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.852 7.929 -15.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.263 7.877 -13.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.738 7.073 -13.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.317 6.180 -13.057 1.00 0.00 H new ATOM 587 N ASP A 38 -12.798 0.649 -16.542 1.00 0.00 N ATOM 588 CA ASP A 38 -13.520 -0.591 -16.312 1.00 0.00 C ATOM 589 C ASP A 38 -13.636 -1.360 -17.629 1.00 0.00 C ATOM 590 O ASP A 38 -14.461 -2.264 -17.753 1.00 0.00 O ATOM 591 CB ASP A 38 -14.935 -0.317 -15.798 1.00 0.00 C ATOM 592 CG ASP A 38 -15.394 -1.224 -14.655 1.00 0.00 C ATOM 593 OD1 ASP A 38 -15.041 -2.422 -14.704 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.089 -0.699 -13.758 1.00 0.00 O ATOM 0 H ASP A 38 -13.181 1.234 -17.285 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.971 -1.168 -15.568 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.990 0.719 -15.464 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.634 -0.422 -16.628 1.00 0.00 H new ATOM 599 N CYS A 39 -12.798 -0.973 -18.580 1.00 0.00 N ATOM 600 CA CYS A 39 -12.797 -1.615 -19.883 1.00 0.00 C ATOM 601 C CYS A 39 -12.269 -3.041 -19.716 1.00 0.00 C ATOM 602 O CYS A 39 -11.225 -3.252 -19.101 1.00 0.00 O ATOM 603 CB CYS A 39 -11.980 -0.820 -20.904 1.00 0.00 C ATOM 604 SG CYS A 39 -12.216 -1.522 -22.577 1.00 0.00 S ATOM 0 H CYS A 39 -12.115 -0.223 -18.474 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.813 -1.649 -20.275 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.287 0.226 -20.893 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.924 -0.845 -20.636 1.00 0.00 H new ATOM 0 HG CYS A 39 -13.158 -0.870 -23.192 1.00 0.00 H new ATOM 609 N PRO A 40 -13.034 -4.008 -20.288 1.00 0.00 N ATOM 610 CA PRO A 40 -12.655 -5.408 -20.208 1.00 0.00 C ATOM 611 C PRO A 40 -11.495 -5.717 -21.157 1.00 0.00 C ATOM 612 O PRO A 40 -11.037 -6.856 -21.234 1.00 0.00 O ATOM 613 CB PRO A 40 -13.920 -6.179 -20.547 1.00 0.00 C ATOM 614 CG PRO A 40 -14.833 -5.191 -21.255 1.00 0.00 C ATOM 615 CD PRO A 40 -14.277 -3.795 -21.024 1.00 0.00 C ATOM 0 HA PRO A 40 -12.287 -5.688 -19.221 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.697 -7.033 -21.187 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.392 -6.571 -19.646 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.880 -5.411 -22.321 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -15.849 -5.266 -20.869 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.095 -3.280 -21.967 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -14.974 -3.180 -20.454 1.00 0.00 H new ATOM 623 N LYS A 41 -11.051 -4.681 -21.855 1.00 0.00 N ATOM 624 CA LYS A 41 -9.953 -4.827 -22.795 1.00 0.00 C ATOM 625 C LYS A 41 -8.691 -4.202 -22.199 1.00 0.00 C ATOM 626 O LYS A 41 -7.693 -4.024 -22.896 1.00 0.00 O ATOM 627 CB LYS A 41 -10.337 -4.255 -24.161 1.00 0.00 C ATOM 628 CG LYS A 41 -9.343 -4.691 -25.238 1.00 0.00 C ATOM 629 CD LYS A 41 -9.153 -3.594 -26.287 1.00 0.00 C ATOM 630 CE LYS A 41 -7.780 -3.703 -26.952 1.00 0.00 C ATOM 631 NZ LYS A 41 -7.744 -4.854 -27.882 1.00 0.00 N ATOM 0 H LYS A 41 -11.432 -3.737 -21.788 1.00 0.00 H new ATOM 0 HA LYS A 41 -9.736 -5.881 -22.967 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.339 -4.589 -24.430 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.367 -3.167 -24.108 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.384 -4.929 -24.778 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.700 -5.601 -25.720 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.934 -3.670 -27.043 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.257 -2.616 -25.818 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.558 -2.783 -27.493 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.009 -3.819 -26.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.805 -4.913 -28.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.935 -5.731 -27.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.467 -4.728 -28.619 1.00 0.00 H new ATOM 645 N LYS A 42 -8.775 -3.885 -20.915 1.00 0.00 N ATOM 646 CA LYS A 42 -7.652 -3.283 -20.217 1.00 0.00 C ATOM 647 C LYS A 42 -6.576 -4.345 -19.979 1.00 0.00 C ATOM 648 O LYS A 42 -6.881 -5.534 -19.897 1.00 0.00 O ATOM 649 CB LYS A 42 -8.125 -2.589 -18.938 1.00 0.00 C ATOM 650 CG LYS A 42 -8.259 -1.080 -19.151 1.00 0.00 C ATOM 651 CD LYS A 42 -7.861 -0.311 -17.890 1.00 0.00 C ATOM 652 CE LYS A 42 -7.088 0.961 -18.244 1.00 0.00 C ATOM 653 NZ LYS A 42 -7.179 1.946 -17.144 1.00 0.00 N ATOM 0 H LYS A 42 -9.604 -4.034 -20.340 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.199 -2.501 -20.827 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.085 -3.003 -18.629 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.419 -2.785 -18.131 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -7.629 -0.769 -19.985 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.287 -0.837 -19.420 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.754 -0.052 -17.321 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.249 -0.947 -17.250 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.043 0.717 -18.436 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.488 1.393 -19.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.377 2.606 -17.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.070 2.476 -17.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.154 1.450 -16.230 1.00 0.00 H new