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 137:sc= -2.37 USER MOD Set 1.2: A 29 CYS SG : rot -51:sc= -2.68! USER MOD Set 1.3: A 34 HIS :FLIP no HE2:sc= -6.25 F(o=-13,f=-12) USER MOD Set 1.4: A 39 CYS SG : rot 107:sc= -0.437 USER MOD Single : A 25 GLN : amide:sc= -0.25 K(o=-0.25,f=-3.2!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -141:sc= -0.359 (180deg=-1.16) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -127:sc= -0.0753 (180deg=-0.675) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -166:sc= -0.389 (180deg=-1.37!) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.241 9.950 -24.597 1.00 0.00 N ATOM 333 CA ASP A 22 -20.337 10.177 -23.668 1.00 0.00 C ATOM 334 C ASP A 22 -19.846 9.935 -22.239 1.00 0.00 C ATOM 335 O ASP A 22 -18.854 9.240 -22.029 1.00 0.00 O ATOM 336 CB ASP A 22 -21.496 9.218 -23.939 1.00 0.00 C ATOM 337 CG ASP A 22 -22.868 9.714 -23.477 1.00 0.00 C ATOM 338 OD1 ASP A 22 -23.056 10.950 -23.485 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.697 8.847 -23.128 1.00 0.00 O ATOM 0 HA ASP A 22 -20.681 11.203 -23.796 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.540 9.019 -25.010 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.285 8.269 -23.447 1.00 0.00 H new ATOM 344 N ARG A 23 -20.566 10.521 -21.293 1.00 0.00 N ATOM 345 CA ARG A 23 -20.217 10.378 -19.890 1.00 0.00 C ATOM 346 C ARG A 23 -20.429 8.931 -19.436 1.00 0.00 C ATOM 347 O ARG A 23 -20.065 8.569 -18.318 1.00 0.00 O ATOM 348 CB ARG A 23 -21.059 11.308 -19.016 1.00 0.00 C ATOM 349 CG ARG A 23 -20.406 12.687 -18.897 1.00 0.00 C ATOM 350 CD ARG A 23 -19.089 12.606 -18.122 1.00 0.00 C ATOM 351 NE ARG A 23 -19.291 13.064 -16.730 1.00 0.00 N ATOM 352 CZ ARG A 23 -18.409 12.872 -15.740 1.00 0.00 C ATOM 353 NH1 ARG A 23 -17.259 12.228 -15.983 1.00 0.00 N ATOM 354 NH2 ARG A 23 -18.676 13.323 -14.507 1.00 0.00 N ATOM 0 H ARG A 23 -21.390 11.096 -21.471 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.167 10.647 -19.780 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -22.057 11.410 -19.443 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.179 10.872 -18.024 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -20.222 13.093 -19.892 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -21.087 13.373 -18.393 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.718 11.581 -18.126 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.332 13.221 -18.610 1.00 0.00 H new ATOM 0 HE ARG A 23 -20.156 13.557 -16.510 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -17.055 11.884 -16.922 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.587 12.082 -15.229 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -19.551 13.813 -14.322 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -18.004 13.176 -13.754 1.00 0.00 H new ATOM 368 N ASP A 24 -21.017 8.145 -20.326 1.00 0.00 N ATOM 369 CA ASP A 24 -21.282 6.748 -20.031 1.00 0.00 C ATOM 370 C ASP A 24 -20.657 5.873 -21.120 1.00 0.00 C ATOM 371 O ASP A 24 -21.115 4.758 -21.364 1.00 0.00 O ATOM 372 CB ASP A 24 -22.785 6.466 -20.002 1.00 0.00 C ATOM 373 CG ASP A 24 -23.620 7.489 -19.229 1.00 0.00 C ATOM 374 OD1 ASP A 24 -23.611 7.405 -17.982 1.00 0.00 O ATOM 375 OD2 ASP A 24 -24.249 8.332 -19.904 1.00 0.00 O ATOM 0 H ASP A 24 -21.317 8.450 -21.252 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.855 6.523 -19.054 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -23.151 6.421 -21.028 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.946 5.481 -19.563 1.00 0.00 H new ATOM 380 N GLN A 25 -19.621 6.412 -21.745 1.00 0.00 N ATOM 381 CA GLN A 25 -18.930 5.695 -22.803 1.00 0.00 C ATOM 382 C GLN A 25 -17.528 5.291 -22.342 1.00 0.00 C ATOM 383 O GLN A 25 -17.100 5.661 -21.250 1.00 0.00 O ATOM 384 CB GLN A 25 -18.866 6.533 -24.082 1.00 0.00 C ATOM 385 CG GLN A 25 -20.052 6.226 -24.998 1.00 0.00 C ATOM 386 CD GLN A 25 -19.842 6.831 -26.388 1.00 0.00 C ATOM 387 OE1 GLN A 25 -20.070 8.007 -26.623 1.00 0.00 O ATOM 388 NE2 GLN A 25 -19.396 5.965 -27.293 1.00 0.00 N ATOM 0 H GLN A 25 -19.243 7.337 -21.539 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.492 4.789 -23.029 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -18.864 7.593 -23.827 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -17.933 6.330 -24.608 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -20.181 5.147 -25.083 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -20.967 6.623 -24.559 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -19.226 4.994 -27.030 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -19.224 6.271 -28.251 1.00 0.00 H new ATOM 397 N CYS A 26 -16.853 4.537 -23.197 1.00 0.00 N ATOM 398 CA CYS A 26 -15.508 4.078 -22.890 1.00 0.00 C ATOM 399 C CYS A 26 -14.532 4.794 -23.826 1.00 0.00 C ATOM 400 O CYS A 26 -14.780 4.897 -25.026 1.00 0.00 O ATOM 401 CB CYS A 26 -15.392 2.556 -22.999 1.00 0.00 C ATOM 402 SG CYS A 26 -13.653 2.043 -22.753 1.00 0.00 S ATOM 0 H CYS A 26 -17.212 4.232 -24.102 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.264 4.322 -21.856 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.029 2.080 -22.254 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.743 2.225 -23.977 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.614 0.997 -21.982 1.00 0.00 H new ATOM 407 N ALA A 27 -13.443 5.270 -23.240 1.00 0.00 N ATOM 408 CA ALA A 27 -12.428 5.973 -24.006 1.00 0.00 C ATOM 409 C ALA A 27 -11.239 5.041 -24.244 1.00 0.00 C ATOM 410 O ALA A 27 -10.088 5.475 -24.204 1.00 0.00 O ATOM 411 CB ALA A 27 -12.027 7.253 -23.269 1.00 0.00 C ATOM 0 H ALA A 27 -13.242 5.183 -22.244 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.818 6.267 -24.981 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.266 7.780 -23.844 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.901 7.894 -23.151 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.629 6.998 -22.287 1.00 0.00 H new ATOM 417 N TYR A 28 -11.557 3.778 -24.487 1.00 0.00 N ATOM 418 CA TYR A 28 -10.529 2.781 -24.733 1.00 0.00 C ATOM 419 C TYR A 28 -10.886 1.911 -25.939 1.00 0.00 C ATOM 420 O TYR A 28 -10.092 1.777 -26.870 1.00 0.00 O ATOM 421 CB TYR A 28 -10.485 1.902 -23.481 1.00 0.00 C ATOM 422 CG TYR A 28 -9.114 1.285 -23.202 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.024 2.099 -22.973 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.968 -0.087 -23.178 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.733 1.516 -22.710 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.678 -0.670 -22.916 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.624 0.161 -22.694 1.00 0.00 C ATOM 428 OH TYR A 28 -5.405 -0.389 -22.446 1.00 0.00 O ATOM 0 H TYR A 28 -12.512 3.422 -24.519 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.572 3.260 -24.941 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.785 2.499 -22.620 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.218 1.102 -23.585 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.138 3.173 -22.991 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.822 -0.724 -23.356 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.871 2.141 -22.530 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.550 -1.742 -22.896 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.477 -1.366 -22.464 1.00 0.00 H new ATOM 438 N CYS A 29 -12.081 1.341 -25.886 1.00 0.00 N ATOM 439 CA CYS A 29 -12.553 0.487 -26.962 1.00 0.00 C ATOM 440 C CYS A 29 -13.671 1.223 -27.703 1.00 0.00 C ATOM 441 O CYS A 29 -13.970 0.907 -28.854 1.00 0.00 O ATOM 442 CB CYS A 29 -13.012 -0.876 -26.443 1.00 0.00 C ATOM 443 SG CYS A 29 -14.470 -0.674 -25.356 1.00 0.00 S ATOM 0 H CYS A 29 -12.737 1.454 -25.113 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.735 0.281 -27.652 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.260 -1.528 -27.280 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.202 -1.356 -25.894 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.215 0.223 -24.450 1.00 0.00 H new ATOM 448 N LYS A 30 -14.259 2.188 -27.013 1.00 0.00 N ATOM 449 CA LYS A 30 -15.339 2.971 -27.591 1.00 0.00 C ATOM 450 C LYS A 30 -16.676 2.297 -27.277 1.00 0.00 C ATOM 451 O LYS A 30 -17.659 2.497 -27.989 1.00 0.00 O ATOM 452 CB LYS A 30 -15.099 3.193 -29.086 1.00 0.00 C ATOM 453 CG LYS A 30 -13.627 3.507 -29.364 1.00 0.00 C ATOM 454 CD LYS A 30 -13.474 4.881 -30.019 1.00 0.00 C ATOM 455 CE LYS A 30 -13.497 5.994 -28.968 1.00 0.00 C ATOM 456 NZ LYS A 30 -14.891 6.360 -28.632 1.00 0.00 N ATOM 0 H LYS A 30 -14.009 2.446 -26.059 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.370 3.965 -27.145 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.396 2.304 -29.642 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.723 4.014 -29.440 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.063 3.480 -28.432 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -13.205 2.741 -30.014 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.538 4.921 -30.576 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.279 5.037 -30.737 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.974 5.665 -28.070 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.966 6.868 -29.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.959 7.390 -28.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.523 6.061 -29.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.171 5.886 -27.750 1.00 0.00 H new ATOM 470 N GLU A 31 -16.671 1.513 -26.209 1.00 0.00 N ATOM 471 CA GLU A 31 -17.871 0.810 -25.791 1.00 0.00 C ATOM 472 C GLU A 31 -18.793 1.749 -25.009 1.00 0.00 C ATOM 473 O GLU A 31 -18.335 2.731 -24.428 1.00 0.00 O ATOM 474 CB GLU A 31 -17.521 -0.429 -24.963 1.00 0.00 C ATOM 475 CG GLU A 31 -18.783 -1.097 -24.416 1.00 0.00 C ATOM 476 CD GLU A 31 -19.277 -0.386 -23.153 1.00 0.00 C ATOM 477 OE1 GLU A 31 -18.572 0.551 -22.718 1.00 0.00 O ATOM 478 OE2 GLU A 31 -20.347 -0.795 -22.654 1.00 0.00 O ATOM 0 H GLU A 31 -15.854 1.349 -25.620 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.400 0.474 -26.683 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.968 -1.138 -25.579 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -16.868 -0.146 -24.137 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -19.565 -1.082 -25.175 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -18.577 -2.143 -24.191 1.00 0.00 H new ATOM 485 N LYS A 32 -20.074 1.413 -25.020 1.00 0.00 N ATOM 486 CA LYS A 32 -21.064 2.214 -24.320 1.00 0.00 C ATOM 487 C LYS A 32 -21.653 1.396 -23.169 1.00 0.00 C ATOM 488 O LYS A 32 -22.301 0.377 -23.396 1.00 0.00 O ATOM 489 CB LYS A 32 -22.114 2.745 -25.298 1.00 0.00 C ATOM 490 CG LYS A 32 -22.903 3.901 -24.681 1.00 0.00 C ATOM 491 CD LYS A 32 -24.397 3.574 -24.621 1.00 0.00 C ATOM 492 CE LYS A 32 -25.159 4.636 -23.828 1.00 0.00 C ATOM 493 NZ LYS A 32 -26.322 4.034 -23.139 1.00 0.00 N ATOM 0 H LYS A 32 -20.450 0.597 -25.503 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.598 3.096 -23.880 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -21.627 3.080 -26.213 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -22.796 1.942 -25.576 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -22.531 4.105 -23.677 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -22.748 4.806 -25.268 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.800 3.511 -25.632 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -24.541 2.597 -24.159 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -24.495 5.098 -23.097 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -25.495 5.427 -24.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -26.828 4.769 -22.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -26.963 3.614 -23.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -25.994 3.295 -22.485 1.00 0.00 H new ATOM 507 N GLY A 33 -21.406 1.876 -21.958 1.00 0.00 N ATOM 508 CA GLY A 33 -21.904 1.202 -20.772 1.00 0.00 C ATOM 509 C GLY A 33 -20.843 1.176 -19.670 1.00 0.00 C ATOM 510 O GLY A 33 -21.130 1.501 -18.519 1.00 0.00 O ATOM 0 H GLY A 33 -20.868 2.723 -21.774 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.798 1.710 -20.409 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.196 0.183 -21.024 1.00 0.00 H new ATOM 514 N HIS A 34 -19.639 0.786 -20.061 1.00 0.00 N ATOM 515 CA HIS A 34 -18.533 0.713 -19.120 1.00 0.00 C ATOM 516 C HIS A 34 -17.565 1.869 -19.377 1.00 0.00 C ATOM 517 O HIS A 34 -17.627 2.516 -20.422 1.00 0.00 O ATOM 518 CB HIS A 34 -17.853 -0.656 -19.187 1.00 0.00 C ATOM 519 CG HIS A 34 -17.037 -0.876 -20.438 1.00 0.00 C ATOM 520 ND1 HIS A 34 -15.922 -0.241 -20.897 1.00 0.00 N flip ATOM 521 CD2 HIS A 34 -17.346 -1.848 -21.374 1.00 0.00 C flip ATOM 522 CE1 HIS A 34 -15.567 -0.794 -22.050 1.00 0.00 C flip ATOM 523 NE2 HIS A 34 -16.450 -1.791 -22.347 1.00 0.00 N flip ATOM 0 H HIS A 34 -19.404 0.517 -21.017 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.908 0.818 -18.102 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.205 -0.771 -18.318 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.615 -1.432 -19.122 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -15.441 0.529 -20.433 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -18.177 -2.536 -21.320 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -14.720 -0.503 -22.653 1.00 0.00 H new ATOM 531 N TRP A 35 -16.692 2.095 -18.406 1.00 0.00 N ATOM 532 CA TRP A 35 -15.712 3.162 -18.514 1.00 0.00 C ATOM 533 C TRP A 35 -14.370 2.534 -18.895 1.00 0.00 C ATOM 534 O TRP A 35 -14.197 1.320 -18.794 1.00 0.00 O ATOM 535 CB TRP A 35 -15.645 3.977 -17.221 1.00 0.00 C ATOM 536 CG TRP A 35 -16.627 5.149 -17.173 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.894 5.183 -17.611 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.370 6.464 -16.637 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.469 6.419 -17.398 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.514 7.223 -16.787 1.00 0.00 C ATOM 541 CE3 TRP A 35 -15.211 6.996 -16.046 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.609 8.557 -16.369 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -15.321 8.330 -15.636 1.00 0.00 C ATOM 544 CH2 TRP A 35 -16.466 9.107 -15.778 1.00 0.00 C ATOM 0 H TRP A 35 -16.643 1.557 -17.541 1.00 0.00 H new ATOM 0 HA TRP A 35 -15.998 3.871 -19.291 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.842 3.316 -16.377 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.632 4.360 -17.097 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.400 4.348 -18.072 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -19.420 6.693 -17.644 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.306 6.420 -15.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -18.516 9.130 -16.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -14.457 8.788 -15.178 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -16.473 10.131 -15.434 1.00 0.00 H new ATOM 555 N ALA A 36 -13.454 3.388 -19.324 1.00 0.00 N ATOM 556 CA ALA A 36 -12.132 2.933 -19.720 1.00 0.00 C ATOM 557 C ALA A 36 -11.495 2.159 -18.563 1.00 0.00 C ATOM 558 O ALA A 36 -10.981 1.059 -18.757 1.00 0.00 O ATOM 559 CB ALA A 36 -11.287 4.132 -20.154 1.00 0.00 C ATOM 0 H ALA A 36 -13.601 4.394 -19.406 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.199 2.256 -20.572 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.296 3.790 -20.451 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.767 4.629 -20.997 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.196 4.832 -19.324 1.00 0.00 H new ATOM 565 N LYS A 37 -11.551 2.765 -17.387 1.00 0.00 N ATOM 566 CA LYS A 37 -10.987 2.147 -16.199 1.00 0.00 C ATOM 567 C LYS A 37 -11.742 0.851 -15.897 1.00 0.00 C ATOM 568 O LYS A 37 -11.288 0.037 -15.094 1.00 0.00 O ATOM 569 CB LYS A 37 -10.976 3.138 -15.033 1.00 0.00 C ATOM 570 CG LYS A 37 -12.061 2.795 -14.011 1.00 0.00 C ATOM 571 CD LYS A 37 -13.456 3.045 -14.586 1.00 0.00 C ATOM 572 CE LYS A 37 -13.818 4.530 -14.519 1.00 0.00 C ATOM 573 NZ LYS A 37 -13.918 4.976 -13.111 1.00 0.00 N ATOM 0 H LYS A 37 -11.978 3.678 -17.231 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.944 1.878 -16.368 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.999 3.125 -14.550 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.132 4.149 -15.409 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.968 1.750 -13.714 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.922 3.396 -13.112 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.493 2.704 -15.621 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.192 2.462 -14.032 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.063 5.118 -15.040 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.765 4.703 -15.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.836 5.440 -12.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.836 4.154 -12.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.152 5.648 -12.905 1.00 0.00 H new ATOM 587 N ASP A 38 -12.881 0.699 -16.556 1.00 0.00 N ATOM 588 CA ASP A 38 -13.703 -0.484 -16.368 1.00 0.00 C ATOM 589 C ASP A 38 -13.797 -1.250 -17.690 1.00 0.00 C ATOM 590 O ASP A 38 -14.657 -2.114 -17.850 1.00 0.00 O ATOM 591 CB ASP A 38 -15.122 -0.107 -15.939 1.00 0.00 C ATOM 592 CG ASP A 38 -15.730 -1.002 -14.857 1.00 0.00 C ATOM 593 OD1 ASP A 38 -15.300 -2.173 -14.783 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.610 -0.494 -14.129 1.00 0.00 O ATOM 0 H ASP A 38 -13.254 1.376 -17.221 1.00 0.00 H new ATOM 0 HA ASP A 38 -13.242 -1.095 -15.592 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -15.115 0.921 -15.577 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.769 -0.132 -16.816 1.00 0.00 H new ATOM 599 N CYS A 39 -12.900 -0.905 -18.602 1.00 0.00 N ATOM 600 CA CYS A 39 -12.872 -1.549 -19.904 1.00 0.00 C ATOM 601 C CYS A 39 -12.409 -2.995 -19.714 1.00 0.00 C ATOM 602 O CYS A 39 -11.331 -3.241 -19.176 1.00 0.00 O ATOM 603 CB CYS A 39 -11.981 -0.790 -20.891 1.00 0.00 C ATOM 604 SG CYS A 39 -12.179 -1.483 -22.573 1.00 0.00 S ATOM 0 H CYS A 39 -12.187 -0.188 -18.465 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.872 -1.542 -20.338 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.244 0.268 -20.891 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.939 -0.860 -20.580 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.865 -0.656 -23.305 1.00 0.00 H new ATOM 609 N PRO A 40 -13.272 -3.939 -20.177 1.00 0.00 N ATOM 610 CA PRO A 40 -12.963 -5.355 -20.065 1.00 0.00 C ATOM 611 C PRO A 40 -11.905 -5.769 -21.089 1.00 0.00 C ATOM 612 O PRO A 40 -11.514 -6.934 -21.147 1.00 0.00 O ATOM 613 CB PRO A 40 -14.293 -6.064 -20.264 1.00 0.00 C ATOM 614 CG PRO A 40 -15.206 -5.055 -20.941 1.00 0.00 C ATOM 615 CD PRO A 40 -14.558 -3.685 -20.820 1.00 0.00 C ATOM 0 HA PRO A 40 -12.528 -5.616 -19.100 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.172 -6.956 -20.879 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.709 -6.389 -19.310 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -15.353 -5.316 -21.989 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -16.190 -5.055 -20.471 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -14.427 -3.221 -21.798 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -15.171 -3.008 -20.225 1.00 0.00 H new ATOM 623 N LYS A 41 -11.470 -4.791 -21.871 1.00 0.00 N ATOM 624 CA LYS A 41 -10.464 -5.040 -22.889 1.00 0.00 C ATOM 625 C LYS A 41 -9.072 -4.930 -22.263 1.00 0.00 C ATOM 626 O LYS A 41 -8.096 -5.430 -22.820 1.00 0.00 O ATOM 627 CB LYS A 41 -10.674 -4.112 -24.088 1.00 0.00 C ATOM 628 CG LYS A 41 -9.948 -4.642 -25.326 1.00 0.00 C ATOM 629 CD LYS A 41 -9.494 -3.494 -26.228 1.00 0.00 C ATOM 630 CE LYS A 41 -8.028 -3.664 -26.635 1.00 0.00 C ATOM 631 NZ LYS A 41 -7.912 -4.594 -27.780 1.00 0.00 N ATOM 0 H LYS A 41 -11.796 -3.826 -21.820 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.559 -6.054 -23.279 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.739 -4.020 -24.299 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -10.309 -3.113 -23.848 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.084 -5.233 -25.021 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -10.608 -5.307 -25.882 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -10.121 -3.457 -27.119 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.623 -2.545 -25.708 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.604 -2.696 -26.901 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.452 -4.043 -25.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.911 -4.698 -28.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.298 -5.522 -27.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.445 -4.217 -28.589 1.00 0.00 H new ATOM 645 N LYS A 42 -9.025 -4.274 -21.113 1.00 0.00 N ATOM 646 CA LYS A 42 -7.770 -4.092 -20.406 1.00 0.00 C ATOM 647 C LYS A 42 -7.234 -5.457 -19.967 1.00 0.00 C ATOM 648 O LYS A 42 -7.822 -6.112 -19.109 1.00 0.00 O ATOM 649 CB LYS A 42 -7.943 -3.101 -19.253 1.00 0.00 C ATOM 650 CG LYS A 42 -7.752 -1.661 -19.735 1.00 0.00 C ATOM 651 CD LYS A 42 -7.771 -0.682 -18.559 1.00 0.00 C ATOM 652 CE LYS A 42 -7.585 0.758 -19.041 1.00 0.00 C ATOM 653 NZ LYS A 42 -8.447 1.679 -18.268 1.00 0.00 N ATOM 0 H LYS A 42 -9.837 -3.862 -20.653 1.00 0.00 H new ATOM 0 HA LYS A 42 -7.022 -3.652 -21.066 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.936 -3.214 -18.817 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.222 -3.324 -18.466 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.806 -1.575 -20.269 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.541 -1.402 -20.441 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.716 -0.771 -18.023 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.980 -0.939 -17.855 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.541 1.052 -18.934 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -7.828 0.827 -20.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.493 2.599 -18.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.404 1.279 -18.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.051 1.807 -17.315 1.00 0.00 H new