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= -1.73 USER MOD Set 1.2: A 29 CYS SG : rot -53:sc= -8.37! USER MOD Set 1.3: A 34 HIS :FLIP no HE2:sc= -4.29! C(o=-17!,f=-16!) USER MOD Set 1.4: A 39 CYS SG : rot 98:sc= -1.47 USER MOD Single : A 25 GLN : amide:sc= -0.274 K(o=-0.27,f=-1.6) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -151:sc= -0.135 (180deg=-1.5) 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+ -145:sc= 0.36 (180deg=0.0819) USER MOD Single : A 42 LYS NZ :NH3+ -158:sc= 1.12 (180deg=0.219) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 -19.110 9.978 -24.892 1.00 0.00 N ATOM 333 CA ASP A 22 -20.196 10.178 -23.949 1.00 0.00 C ATOM 334 C ASP A 22 -19.660 10.035 -22.523 1.00 0.00 C ATOM 335 O ASP A 22 -18.599 9.449 -22.311 1.00 0.00 O ATOM 336 CB ASP A 22 -21.298 9.135 -24.146 1.00 0.00 C ATOM 337 CG ASP A 22 -22.724 9.686 -24.110 1.00 0.00 C ATOM 338 OD1 ASP A 22 -23.048 10.483 -25.017 1.00 0.00 O ATOM 339 OD2 ASP A 22 -23.460 9.299 -23.176 1.00 0.00 O ATOM 0 HA ASP A 22 -20.608 11.173 -24.117 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -21.141 8.639 -25.104 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.199 8.374 -23.372 1.00 0.00 H new ATOM 344 N ARG A 23 -20.416 10.581 -21.582 1.00 0.00 N ATOM 345 CA ARG A 23 -20.030 10.521 -20.183 1.00 0.00 C ATOM 346 C ARG A 23 -20.052 9.075 -19.687 1.00 0.00 C ATOM 347 O ARG A 23 -19.537 8.775 -18.611 1.00 0.00 O ATOM 348 CB ARG A 23 -20.966 11.366 -19.316 1.00 0.00 C ATOM 349 CG ARG A 23 -20.560 11.298 -17.843 1.00 0.00 C ATOM 350 CD ARG A 23 -19.114 11.761 -17.650 1.00 0.00 C ATOM 351 NE ARG A 23 -19.013 12.619 -16.449 1.00 0.00 N ATOM 352 CZ ARG A 23 -17.881 12.812 -15.757 1.00 0.00 C ATOM 353 NH1 ARG A 23 -16.749 12.209 -16.144 1.00 0.00 N ATOM 354 NH2 ARG A 23 -17.883 13.608 -14.680 1.00 0.00 N ATOM 0 H ARG A 23 -21.294 11.067 -21.761 1.00 0.00 H new ATOM 0 HA ARG A 23 -19.019 10.920 -20.101 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -20.945 12.402 -19.655 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -21.991 11.013 -19.431 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -21.228 11.922 -17.249 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -20.670 10.277 -17.479 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -18.458 10.897 -17.546 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -18.779 12.311 -18.529 1.00 0.00 H new ATOM 0 HE ARG A 23 -19.857 13.093 -16.127 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.749 11.603 -16.965 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.888 12.356 -15.618 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -18.745 14.067 -14.387 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.022 13.755 -14.153 1.00 0.00 H new ATOM 368 N ASP A 24 -20.655 8.215 -20.495 1.00 0.00 N ATOM 369 CA ASP A 24 -20.752 6.806 -20.151 1.00 0.00 C ATOM 370 C ASP A 24 -20.217 5.965 -21.312 1.00 0.00 C ATOM 371 O ASP A 24 -20.589 4.803 -21.464 1.00 0.00 O ATOM 372 CB ASP A 24 -22.205 6.399 -19.903 1.00 0.00 C ATOM 373 CG ASP A 24 -22.797 6.888 -18.579 1.00 0.00 C ATOM 374 OD1 ASP A 24 -22.654 6.143 -17.585 1.00 0.00 O ATOM 375 OD2 ASP A 24 -23.378 7.994 -18.590 1.00 0.00 O ATOM 0 H ASP A 24 -21.081 8.467 -21.387 1.00 0.00 H new ATOM 0 HA ASP A 24 -20.171 6.639 -19.244 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -22.818 6.780 -20.720 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -22.272 5.312 -19.934 1.00 0.00 H new ATOM 380 N GLN A 25 -19.352 6.585 -22.101 1.00 0.00 N ATOM 381 CA GLN A 25 -18.762 5.908 -23.243 1.00 0.00 C ATOM 382 C GLN A 25 -17.287 5.604 -22.975 1.00 0.00 C ATOM 383 O GLN A 25 -16.490 6.515 -22.763 1.00 0.00 O ATOM 384 CB GLN A 25 -18.929 6.737 -24.518 1.00 0.00 C ATOM 385 CG GLN A 25 -18.465 5.952 -25.747 1.00 0.00 C ATOM 386 CD GLN A 25 -19.468 6.088 -26.895 1.00 0.00 C ATOM 387 OE1 GLN A 25 -20.671 6.147 -26.698 1.00 0.00 O ATOM 388 NE2 GLN A 25 -18.909 6.134 -28.100 1.00 0.00 N ATOM 0 H GLN A 25 -19.046 7.549 -21.972 1.00 0.00 H new ATOM 0 HA GLN A 25 -19.286 4.964 -23.392 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -19.975 7.021 -24.637 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -18.355 7.660 -24.434 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -17.488 6.315 -26.068 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -18.345 4.900 -25.487 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -17.895 6.080 -28.194 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -19.494 6.224 -28.931 1.00 0.00 H new ATOM 397 N CYS A 26 -16.968 4.317 -22.995 1.00 0.00 N ATOM 398 CA CYS A 26 -15.602 3.882 -22.758 1.00 0.00 C ATOM 399 C CYS A 26 -14.684 4.626 -23.730 1.00 0.00 C ATOM 400 O CYS A 26 -14.946 4.664 -24.931 1.00 0.00 O ATOM 401 CB CYS A 26 -15.463 2.364 -22.889 1.00 0.00 C ATOM 402 SG CYS A 26 -13.710 1.876 -22.685 1.00 0.00 S ATOM 0 H CYS A 26 -17.632 3.563 -23.172 1.00 0.00 H new ATOM 0 HA CYS A 26 -15.313 4.121 -21.734 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -16.077 1.868 -22.137 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -15.828 2.040 -23.863 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.021 2.897 -22.270 1.00 0.00 H new ATOM 407 N ALA A 27 -13.627 5.199 -23.174 1.00 0.00 N ATOM 408 CA ALA A 27 -12.668 5.939 -23.976 1.00 0.00 C ATOM 409 C ALA A 27 -11.440 5.064 -24.233 1.00 0.00 C ATOM 410 O ALA A 27 -10.316 5.560 -24.266 1.00 0.00 O ATOM 411 CB ALA A 27 -12.314 7.248 -23.268 1.00 0.00 C ATOM 0 H ALA A 27 -13.414 5.166 -22.177 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.096 6.197 -24.945 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -11.594 7.804 -23.869 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.216 7.846 -23.137 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.879 7.028 -22.293 1.00 0.00 H new ATOM 417 N TYR A 28 -11.698 3.776 -24.408 1.00 0.00 N ATOM 418 CA TYR A 28 -10.627 2.827 -24.662 1.00 0.00 C ATOM 419 C TYR A 28 -10.955 1.938 -25.864 1.00 0.00 C ATOM 420 O TYR A 28 -10.145 1.803 -26.779 1.00 0.00 O ATOM 421 CB TYR A 28 -10.532 1.954 -23.408 1.00 0.00 C ATOM 422 CG TYR A 28 -9.153 1.329 -23.188 1.00 0.00 C ATOM 423 CD1 TYR A 28 -8.097 2.115 -22.775 1.00 0.00 C ATOM 424 CD2 TYR A 28 -8.966 -0.021 -23.403 1.00 0.00 C ATOM 425 CE1 TYR A 28 -6.799 1.527 -22.569 1.00 0.00 C ATOM 426 CE2 TYR A 28 -7.667 -0.610 -23.196 1.00 0.00 C ATOM 427 CZ TYR A 28 -6.648 0.194 -22.789 1.00 0.00 C ATOM 428 OH TYR A 28 -5.422 -0.363 -22.593 1.00 0.00 O ATOM 0 H TYR A 28 -12.632 3.368 -24.379 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.695 3.349 -24.881 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -10.789 2.557 -22.537 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -11.274 1.158 -23.475 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.244 3.172 -22.606 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -9.793 -0.636 -23.726 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.964 2.131 -22.247 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.506 -1.665 -23.360 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.464 -1.323 -22.787 1.00 0.00 H new ATOM 438 N CYS A 29 -12.145 1.355 -25.821 1.00 0.00 N ATOM 439 CA CYS A 29 -12.589 0.483 -26.895 1.00 0.00 C ATOM 440 C CYS A 29 -13.686 1.208 -27.679 1.00 0.00 C ATOM 441 O CYS A 29 -13.933 0.894 -28.842 1.00 0.00 O ATOM 442 CB CYS A 29 -13.066 -0.870 -26.363 1.00 0.00 C ATOM 443 SG CYS A 29 -14.518 -0.638 -25.275 1.00 0.00 S ATOM 0 H CYS A 29 -12.814 1.470 -25.060 1.00 0.00 H new ATOM 0 HA CYS A 29 -11.753 0.264 -27.560 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -13.325 -1.526 -27.194 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -12.262 -1.357 -25.811 1.00 0.00 H new ATOM 0 HG CYS A 29 -14.239 0.244 -24.361 1.00 0.00 H new ATOM 448 N LYS A 30 -14.315 2.162 -27.009 1.00 0.00 N ATOM 449 CA LYS A 30 -15.380 2.934 -27.628 1.00 0.00 C ATOM 450 C LYS A 30 -16.718 2.232 -27.388 1.00 0.00 C ATOM 451 O LYS A 30 -17.647 2.372 -28.183 1.00 0.00 O ATOM 452 CB LYS A 30 -15.072 3.182 -29.106 1.00 0.00 C ATOM 453 CG LYS A 30 -13.601 3.555 -29.305 1.00 0.00 C ATOM 454 CD LYS A 30 -13.463 4.989 -29.820 1.00 0.00 C ATOM 455 CE LYS A 30 -12.963 5.923 -28.716 1.00 0.00 C ATOM 456 NZ LYS A 30 -13.947 5.996 -27.613 1.00 0.00 N ATOM 0 H LYS A 30 -14.108 2.418 -26.044 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.451 3.921 -27.171 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.306 2.288 -29.685 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.708 3.982 -29.484 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.065 3.451 -28.362 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -13.140 2.865 -30.012 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.771 5.012 -30.662 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.426 5.340 -30.190 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.007 5.565 -28.335 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.791 6.919 -29.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.878 6.923 -27.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.906 5.871 -27.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.749 5.245 -26.921 1.00 0.00 H new ATOM 470 N GLU A 31 -16.773 1.492 -26.290 1.00 0.00 N ATOM 471 CA GLU A 31 -17.982 0.769 -25.936 1.00 0.00 C ATOM 472 C GLU A 31 -18.727 1.497 -24.815 1.00 0.00 C ATOM 473 O GLU A 31 -18.166 1.742 -23.749 1.00 0.00 O ATOM 474 CB GLU A 31 -17.661 -0.672 -25.535 1.00 0.00 C ATOM 475 CG GLU A 31 -17.030 -1.438 -26.701 1.00 0.00 C ATOM 476 CD GLU A 31 -16.410 -2.752 -26.221 1.00 0.00 C ATOM 477 OE1 GLU A 31 -17.118 -3.481 -25.493 1.00 0.00 O ATOM 478 OE2 GLU A 31 -15.243 -2.999 -26.595 1.00 0.00 O ATOM 0 H GLU A 31 -16.000 1.378 -25.634 1.00 0.00 H new ATOM 0 HA GLU A 31 -18.630 0.732 -26.812 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -16.980 -0.673 -24.684 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -18.573 -1.176 -25.215 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -17.787 -1.644 -27.458 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -16.265 -0.822 -27.174 1.00 0.00 H new ATOM 485 N LYS A 32 -19.982 1.820 -25.095 1.00 0.00 N ATOM 486 CA LYS A 32 -20.809 2.515 -24.123 1.00 0.00 C ATOM 487 C LYS A 32 -21.402 1.499 -23.145 1.00 0.00 C ATOM 488 O LYS A 32 -21.860 0.434 -23.554 1.00 0.00 O ATOM 489 CB LYS A 32 -21.860 3.373 -24.831 1.00 0.00 C ATOM 490 CG LYS A 32 -22.799 4.033 -23.820 1.00 0.00 C ATOM 491 CD LYS A 32 -24.264 3.820 -24.212 1.00 0.00 C ATOM 492 CE LYS A 32 -25.185 4.738 -23.406 1.00 0.00 C ATOM 493 NZ LYS A 32 -26.471 4.061 -23.122 1.00 0.00 N ATOM 0 H LYS A 32 -20.445 1.613 -25.980 1.00 0.00 H new ATOM 0 HA LYS A 32 -20.207 3.208 -23.536 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -21.367 4.139 -25.429 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -22.437 2.754 -25.519 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -22.620 3.619 -22.828 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -22.586 5.100 -23.763 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -24.391 4.015 -25.277 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -24.542 2.780 -24.043 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -24.701 5.019 -22.471 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -25.366 5.659 -23.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -27.085 4.697 -22.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -26.939 3.815 -24.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -26.294 3.195 -22.574 1.00 0.00 H new ATOM 507 N GLY A 33 -21.373 1.864 -21.872 1.00 0.00 N ATOM 508 CA GLY A 33 -21.901 0.998 -20.833 1.00 0.00 C ATOM 509 C GLY A 33 -20.882 0.806 -19.707 1.00 0.00 C ATOM 510 O GLY A 33 -21.252 0.500 -18.575 1.00 0.00 O ATOM 0 H GLY A 33 -20.992 2.749 -21.537 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -22.818 1.427 -20.429 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -22.163 0.030 -21.260 1.00 0.00 H new ATOM 514 N HIS A 34 -19.619 0.993 -20.059 1.00 0.00 N ATOM 515 CA HIS A 34 -18.543 0.845 -19.093 1.00 0.00 C ATOM 516 C HIS A 34 -17.499 1.941 -19.314 1.00 0.00 C ATOM 517 O HIS A 34 -17.381 2.478 -20.415 1.00 0.00 O ATOM 518 CB HIS A 34 -17.947 -0.563 -19.156 1.00 0.00 C ATOM 519 CG HIS A 34 -17.155 -0.839 -20.412 1.00 0.00 C ATOM 520 ND1 HIS A 34 -15.893 -0.463 -20.771 1.00 0.00 N flip ATOM 521 CD2 HIS A 34 -17.656 -1.581 -21.467 1.00 0.00 C flip ATOM 522 CE1 HIS A 34 -15.638 -0.952 -21.979 1.00 0.00 C flip ATOM 523 NE2 HIS A 34 -16.730 -1.644 -22.412 1.00 0.00 N flip ATOM 0 H HIS A 34 -19.316 1.246 -21.000 1.00 0.00 H new ATOM 0 HA HIS A 34 -18.937 0.966 -18.084 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -17.301 -0.712 -18.291 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -18.754 -1.292 -19.080 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -15.254 0.098 -20.207 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -18.636 -2.032 -21.512 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -14.717 -0.823 -22.528 1.00 0.00 H new ATOM 531 N TRP A 35 -16.768 2.241 -18.251 1.00 0.00 N ATOM 532 CA TRP A 35 -15.737 3.264 -18.315 1.00 0.00 C ATOM 533 C TRP A 35 -14.433 2.594 -18.752 1.00 0.00 C ATOM 534 O TRP A 35 -14.289 1.377 -18.645 1.00 0.00 O ATOM 535 CB TRP A 35 -15.613 4.001 -16.981 1.00 0.00 C ATOM 536 CG TRP A 35 -16.441 5.285 -16.900 1.00 0.00 C ATOM 537 CD1 TRP A 35 -17.671 5.506 -17.382 1.00 0.00 C ATOM 538 CD2 TRP A 35 -16.044 6.526 -16.279 1.00 0.00 C ATOM 539 NE1 TRP A 35 -18.096 6.793 -17.118 1.00 0.00 N ATOM 540 CE2 TRP A 35 -17.074 7.432 -16.426 1.00 0.00 C ATOM 541 CE3 TRP A 35 -14.853 6.871 -15.615 1.00 0.00 C ATOM 542 CZ2 TRP A 35 -17.018 8.743 -15.935 1.00 0.00 C ATOM 543 CZ3 TRP A 35 -14.813 8.185 -15.131 1.00 0.00 C ATOM 544 CH2 TRP A 35 -15.842 9.109 -15.270 1.00 0.00 C ATOM 0 H TRP A 35 -16.869 1.794 -17.340 1.00 0.00 H new ATOM 0 HA TRP A 35 -15.997 4.029 -19.047 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -15.920 3.331 -16.178 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -14.565 4.245 -16.809 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -18.257 4.769 -17.911 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -18.994 7.199 -17.382 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -14.034 6.178 -15.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -17.838 9.434 -16.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -13.920 8.502 -14.613 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -15.735 10.105 -14.867 1.00 0.00 H new ATOM 555 N ALA A 36 -13.516 3.418 -19.235 1.00 0.00 N ATOM 556 CA ALA A 36 -12.227 2.921 -19.689 1.00 0.00 C ATOM 557 C ALA A 36 -11.512 2.235 -18.523 1.00 0.00 C ATOM 558 O ALA A 36 -10.796 1.254 -18.720 1.00 0.00 O ATOM 559 CB ALA A 36 -11.412 4.074 -20.276 1.00 0.00 C ATOM 0 H ALA A 36 -13.639 4.427 -19.322 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.357 2.181 -20.478 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.446 3.701 -20.616 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.950 4.508 -21.119 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.258 4.836 -19.512 1.00 0.00 H new ATOM 565 N LYS A 37 -11.729 2.778 -17.334 1.00 0.00 N ATOM 566 CA LYS A 37 -11.115 2.231 -16.137 1.00 0.00 C ATOM 567 C LYS A 37 -11.730 0.863 -15.833 1.00 0.00 C ATOM 568 O LYS A 37 -11.248 0.142 -14.960 1.00 0.00 O ATOM 569 CB LYS A 37 -11.220 3.224 -14.979 1.00 0.00 C ATOM 570 CG LYS A 37 -10.545 4.552 -15.332 1.00 0.00 C ATOM 571 CD LYS A 37 -9.235 4.724 -14.561 1.00 0.00 C ATOM 572 CE LYS A 37 -8.847 6.200 -14.463 1.00 0.00 C ATOM 573 NZ LYS A 37 -9.207 6.744 -13.134 1.00 0.00 N ATOM 0 H LYS A 37 -12.322 3.592 -17.174 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.048 2.073 -16.294 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.269 3.398 -14.738 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.755 2.801 -14.089 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.348 4.590 -16.403 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.218 5.378 -15.102 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.340 4.305 -13.560 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.440 4.168 -15.058 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.776 6.312 -14.630 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.353 6.768 -15.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.937 7.747 -13.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.233 6.654 -12.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.705 6.213 -12.394 1.00 0.00 H new ATOM 587 N ASP A 38 -12.785 0.547 -16.569 1.00 0.00 N ATOM 588 CA ASP A 38 -13.471 -0.721 -16.387 1.00 0.00 C ATOM 589 C ASP A 38 -13.579 -1.434 -17.736 1.00 0.00 C ATOM 590 O ASP A 38 -14.404 -2.330 -17.905 1.00 0.00 O ATOM 591 CB ASP A 38 -14.888 -0.509 -15.851 1.00 0.00 C ATOM 592 CG ASP A 38 -15.355 -1.548 -14.829 1.00 0.00 C ATOM 593 OD1 ASP A 38 -14.468 -2.161 -14.198 1.00 0.00 O ATOM 594 OD2 ASP A 38 -16.589 -1.705 -14.702 1.00 0.00 O ATOM 0 H ASP A 38 -13.182 1.147 -17.292 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.900 -1.314 -15.673 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -14.943 0.479 -15.394 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -15.582 -0.510 -16.691 1.00 0.00 H new ATOM 599 N CYS A 39 -12.732 -1.011 -18.663 1.00 0.00 N ATOM 600 CA CYS A 39 -12.721 -1.599 -19.992 1.00 0.00 C ATOM 601 C CYS A 39 -12.298 -3.064 -19.866 1.00 0.00 C ATOM 602 O CYS A 39 -11.309 -3.373 -19.204 1.00 0.00 O ATOM 603 CB CYS A 39 -11.812 -0.822 -20.946 1.00 0.00 C ATOM 604 SG CYS A 39 -12.030 -1.435 -22.657 1.00 0.00 S ATOM 0 H CYS A 39 -12.048 -0.268 -18.520 1.00 0.00 H new ATOM 0 HA CYS A 39 -13.720 -1.547 -20.424 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.046 0.241 -20.899 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -10.771 -0.933 -20.641 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.847 -0.653 -23.297 1.00 0.00 H new ATOM 609 N PRO A 40 -13.089 -3.949 -20.529 1.00 0.00 N ATOM 610 CA PRO A 40 -12.807 -5.374 -20.498 1.00 0.00 C ATOM 611 C PRO A 40 -11.615 -5.717 -21.393 1.00 0.00 C ATOM 612 O PRO A 40 -11.229 -6.880 -21.501 1.00 0.00 O ATOM 613 CB PRO A 40 -14.097 -6.040 -20.947 1.00 0.00 C ATOM 614 CG PRO A 40 -14.900 -4.961 -21.655 1.00 0.00 C ATOM 615 CD PRO A 40 -14.268 -3.619 -21.323 1.00 0.00 C ATOM 0 HA PRO A 40 -12.517 -5.724 -19.507 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.892 -6.876 -21.616 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.647 -6.440 -20.095 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.898 -5.128 -22.732 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -15.940 -4.984 -21.331 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -13.996 -3.075 -22.228 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -14.956 -2.985 -20.764 1.00 0.00 H new ATOM 623 N LYS A 41 -11.063 -4.683 -22.011 1.00 0.00 N ATOM 624 CA LYS A 41 -9.922 -4.860 -22.893 1.00 0.00 C ATOM 625 C LYS A 41 -8.631 -4.655 -22.098 1.00 0.00 C ATOM 626 O LYS A 41 -7.564 -5.106 -22.512 1.00 0.00 O ATOM 627 CB LYS A 41 -10.043 -3.947 -24.115 1.00 0.00 C ATOM 628 CG LYS A 41 -9.302 -4.537 -25.316 1.00 0.00 C ATOM 629 CD LYS A 41 -9.112 -3.488 -26.413 1.00 0.00 C ATOM 630 CE LYS A 41 -7.631 -3.319 -26.760 1.00 0.00 C ATOM 631 NZ LYS A 41 -6.924 -2.598 -25.677 1.00 0.00 N ATOM 0 H LYS A 41 -11.385 -3.720 -21.918 1.00 0.00 H new ATOM 0 HA LYS A 41 -9.897 -5.877 -23.284 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.094 -3.806 -24.365 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.637 -2.963 -23.880 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.331 -4.916 -24.998 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.861 -5.385 -25.712 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.666 -3.784 -27.304 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.523 -2.534 -26.084 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.173 -4.296 -26.913 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.531 -2.770 -27.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -6.187 -1.990 -26.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.602 -2.011 -25.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -6.486 -3.285 -25.031 1.00 0.00 H new ATOM 645 N LYS A 42 -8.771 -3.975 -20.969 1.00 0.00 N ATOM 646 CA LYS A 42 -7.630 -3.705 -20.111 1.00 0.00 C ATOM 647 C LYS A 42 -6.887 -5.013 -19.832 1.00 0.00 C ATOM 648 O LYS A 42 -7.368 -5.856 -19.074 1.00 0.00 O ATOM 649 CB LYS A 42 -8.072 -2.967 -18.846 1.00 0.00 C ATOM 650 CG LYS A 42 -8.413 -1.508 -19.154 1.00 0.00 C ATOM 651 CD LYS A 42 -7.228 -0.591 -18.842 1.00 0.00 C ATOM 652 CE LYS A 42 -7.678 0.635 -18.044 1.00 0.00 C ATOM 653 NZ LYS A 42 -8.250 1.660 -18.947 1.00 0.00 N ATOM 0 H LYS A 42 -9.658 -3.603 -20.629 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.927 -3.038 -20.611 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.941 -3.464 -18.415 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.278 -3.009 -18.100 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.688 -1.409 -20.204 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -9.279 -1.201 -18.568 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.477 -1.142 -18.276 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.756 -0.271 -19.771 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.420 0.341 -17.302 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.831 1.053 -17.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.205 2.592 -18.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.706 1.685 -19.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.241 1.424 -19.156 1.00 0.00 H new