USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 136 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 168:sc= -2.43! USER MOD Set 1.2: A 29 CYS SG : rot -53:sc= -5.47! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -5.89! C(o=-15!,f=-15!) USER MOD Set 1.4: A 39 CYS SG : rot -140:sc= -0.822 USER MOD Single : A 25 GLN : amide:sc= -0.0172 X(o=-0.017,f=-0.0011) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0216) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.00879) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 34.008 -27.770 -19.153 1.00 0.00 N ATOM 333 CA ASP A 22 35.041 -28.244 -20.058 1.00 0.00 C ATOM 334 C ASP A 22 35.085 -29.773 -20.022 1.00 0.00 C ATOM 335 O ASP A 22 34.623 -30.387 -19.061 1.00 0.00 O ATOM 336 CB ASP A 22 36.417 -27.722 -19.644 1.00 0.00 C ATOM 337 CG ASP A 22 37.484 -27.765 -20.741 1.00 0.00 C ATOM 338 OD1 ASP A 22 37.093 -28.017 -21.902 1.00 0.00 O ATOM 339 OD2 ASP A 22 38.665 -27.544 -20.395 1.00 0.00 O ATOM 0 HA ASP A 22 34.803 -27.882 -21.058 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.310 -26.692 -19.302 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.769 -28.305 -18.793 1.00 0.00 H new ATOM 344 N ARG A 23 35.643 -30.343 -21.079 1.00 0.00 N ATOM 345 CA ARG A 23 35.752 -31.789 -21.179 1.00 0.00 C ATOM 346 C ARG A 23 36.718 -32.322 -20.120 1.00 0.00 C ATOM 347 O ARG A 23 36.838 -33.533 -19.937 1.00 0.00 O ATOM 348 CB ARG A 23 36.244 -32.209 -22.566 1.00 0.00 C ATOM 349 CG ARG A 23 35.071 -32.395 -23.530 1.00 0.00 C ATOM 350 CD ARG A 23 34.151 -33.525 -23.062 1.00 0.00 C ATOM 351 NE ARG A 23 34.255 -34.677 -23.986 1.00 0.00 N ATOM 352 CZ ARG A 23 33.423 -35.727 -23.972 1.00 0.00 C ATOM 353 NH1 ARG A 23 32.421 -35.778 -23.084 1.00 0.00 N ATOM 354 NH2 ARG A 23 33.593 -36.727 -24.848 1.00 0.00 N ATOM 0 H ARG A 23 36.025 -29.830 -21.874 1.00 0.00 H new ATOM 0 HA ARG A 23 34.760 -32.209 -21.015 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.926 -31.454 -22.958 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.808 -33.139 -22.490 1.00 0.00 H new ATOM 0 HG2 ARG A 23 34.505 -31.467 -23.603 1.00 0.00 H new ATOM 0 HG3 ARG A 23 35.448 -32.618 -24.528 1.00 0.00 H new ATOM 0 HD2 ARG A 23 34.423 -33.832 -22.052 1.00 0.00 H new ATOM 0 HD3 ARG A 23 33.120 -33.173 -23.021 1.00 0.00 H new ATOM 0 HE ARG A 23 35.006 -34.671 -24.676 1.00 0.00 H new ATOM 0 HH11 ARG A 23 32.291 -35.017 -22.418 1.00 0.00 H new ATOM 0 HH12 ARG A 23 31.788 -36.578 -23.074 1.00 0.00 H new ATOM 0 HH21 ARG A 23 34.355 -36.688 -25.525 1.00 0.00 H new ATOM 0 HH22 ARG A 23 32.960 -37.527 -24.838 1.00 0.00 H new ATOM 368 N ASP A 24 37.383 -31.393 -19.449 1.00 0.00 N ATOM 369 CA ASP A 24 38.335 -31.755 -18.412 1.00 0.00 C ATOM 370 C ASP A 24 38.067 -30.913 -17.163 1.00 0.00 C ATOM 371 O ASP A 24 38.961 -30.711 -16.343 1.00 0.00 O ATOM 372 CB ASP A 24 39.771 -31.486 -18.865 1.00 0.00 C ATOM 373 CG ASP A 24 40.706 -32.696 -18.804 1.00 0.00 C ATOM 374 OD1 ASP A 24 41.878 -32.528 -19.205 1.00 0.00 O ATOM 375 OD2 ASP A 24 40.227 -33.761 -18.361 1.00 0.00 O ATOM 0 H ASP A 24 37.281 -30.390 -19.603 1.00 0.00 H new ATOM 0 HA ASP A 24 38.217 -32.818 -18.201 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.749 -31.114 -19.889 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.188 -30.692 -18.246 1.00 0.00 H new ATOM 380 N GLN A 25 36.832 -30.444 -17.058 1.00 0.00 N ATOM 381 CA GLN A 25 36.435 -29.629 -15.923 1.00 0.00 C ATOM 382 C GLN A 25 35.524 -30.427 -14.987 1.00 0.00 C ATOM 383 O GLN A 25 34.433 -30.837 -15.379 1.00 0.00 O ATOM 384 CB GLN A 25 35.751 -28.340 -16.386 1.00 0.00 C ATOM 385 CG GLN A 25 36.730 -27.164 -16.372 1.00 0.00 C ATOM 386 CD GLN A 25 36.231 -26.047 -15.453 1.00 0.00 C ATOM 387 OE1 GLN A 25 36.066 -26.220 -14.256 1.00 0.00 O ATOM 388 NE2 GLN A 25 36.001 -24.896 -16.076 1.00 0.00 N ATOM 0 H GLN A 25 36.093 -30.613 -17.741 1.00 0.00 H new ATOM 0 HA GLN A 25 37.332 -29.348 -15.372 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.355 -28.476 -17.392 1.00 0.00 H new ATOM 0 HB3 GLN A 25 34.904 -28.120 -15.736 1.00 0.00 H new ATOM 0 HG2 GLN A 25 37.709 -27.505 -16.037 1.00 0.00 H new ATOM 0 HG3 GLN A 25 36.856 -26.779 -17.384 1.00 0.00 H new ATOM 0 HE21 GLN A 25 36.160 -24.819 -17.081 1.00 0.00 H new ATOM 0 HE22 GLN A 25 35.666 -24.089 -15.550 1.00 0.00 H new ATOM 397 N CYS A 26 36.008 -30.625 -13.770 1.00 0.00 N ATOM 398 CA CYS A 26 35.251 -31.367 -12.776 1.00 0.00 C ATOM 399 C CYS A 26 33.878 -30.708 -12.627 1.00 0.00 C ATOM 400 O CYS A 26 33.783 -29.491 -12.475 1.00 0.00 O ATOM 401 CB CYS A 26 35.995 -31.445 -11.441 1.00 0.00 C ATOM 402 SG CYS A 26 34.992 -32.366 -10.218 1.00 0.00 S ATOM 0 H CYS A 26 36.915 -30.285 -13.450 1.00 0.00 H new ATOM 0 HA CYS A 26 35.124 -32.398 -13.107 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.957 -31.938 -11.580 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.202 -30.441 -11.071 1.00 0.00 H new ATOM 0 HG CYS A 26 35.724 -32.650 -9.182 1.00 0.00 H new ATOM 407 N ALA A 27 32.849 -31.541 -12.674 1.00 0.00 N ATOM 408 CA ALA A 27 31.486 -31.054 -12.546 1.00 0.00 C ATOM 409 C ALA A 27 30.990 -31.309 -11.120 1.00 0.00 C ATOM 410 O ALA A 27 29.809 -31.575 -10.909 1.00 0.00 O ATOM 411 CB ALA A 27 30.603 -31.727 -13.599 1.00 0.00 C ATOM 0 H ALA A 27 32.932 -32.550 -12.799 1.00 0.00 H new ATOM 0 HA ALA A 27 31.444 -29.979 -12.723 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.580 -31.362 -13.503 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.981 -31.492 -14.594 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.618 -32.807 -13.450 1.00 0.00 H new ATOM 417 N TYR A 28 31.920 -31.218 -10.180 1.00 0.00 N ATOM 418 CA TYR A 28 31.591 -31.435 -8.781 1.00 0.00 C ATOM 419 C TYR A 28 32.075 -30.268 -7.917 1.00 0.00 C ATOM 420 O TYR A 28 31.290 -29.664 -7.187 1.00 0.00 O ATOM 421 CB TYR A 28 32.336 -32.705 -8.365 1.00 0.00 C ATOM 422 CG TYR A 28 31.808 -33.344 -7.079 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.820 -34.305 -7.142 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.320 -32.958 -5.857 1.00 0.00 C ATOM 425 CE1 TYR A 28 30.323 -34.905 -5.932 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.823 -33.559 -4.646 1.00 0.00 C ATOM 427 CZ TYR A 28 30.849 -34.504 -4.744 1.00 0.00 C ATOM 428 OH TYR A 28 30.379 -35.071 -3.601 1.00 0.00 O ATOM 0 H TYR A 28 32.900 -30.997 -10.359 1.00 0.00 H new ATOM 0 HA TYR A 28 30.512 -31.521 -8.649 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.271 -33.433 -9.173 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.392 -32.468 -8.234 1.00 0.00 H new ATOM 0 HD1 TYR A 28 30.420 -34.607 -8.099 1.00 0.00 H new ATOM 0 HD2 TYR A 28 33.093 -32.205 -5.809 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.549 -35.657 -5.967 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.214 -33.266 -3.683 1.00 0.00 H new ATOM 0 HH TYR A 28 30.847 -34.689 -2.830 1.00 0.00 H new ATOM 438 N CYS A 29 33.365 -29.985 -8.030 1.00 0.00 N ATOM 439 CA CYS A 29 33.962 -28.901 -7.268 1.00 0.00 C ATOM 440 C CYS A 29 34.213 -27.729 -8.218 1.00 0.00 C ATOM 441 O CYS A 29 34.296 -26.581 -7.783 1.00 0.00 O ATOM 442 CB CYS A 29 35.243 -29.347 -6.560 1.00 0.00 C ATOM 443 SG CYS A 29 36.493 -29.861 -7.794 1.00 0.00 S ATOM 0 H CYS A 29 34.013 -30.487 -8.637 1.00 0.00 H new ATOM 0 HA CYS A 29 33.279 -28.588 -6.478 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.635 -28.532 -5.951 1.00 0.00 H new ATOM 0 HB3 CYS A 29 35.026 -30.174 -5.884 1.00 0.00 H new ATOM 0 HG CYS A 29 35.977 -30.751 -8.589 1.00 0.00 H new ATOM 448 N LYS A 30 34.326 -28.057 -9.497 1.00 0.00 N ATOM 449 CA LYS A 30 34.566 -27.045 -10.511 1.00 0.00 C ATOM 450 C LYS A 30 36.073 -26.882 -10.716 1.00 0.00 C ATOM 451 O LYS A 30 36.536 -25.817 -11.121 1.00 0.00 O ATOM 452 CB LYS A 30 33.850 -25.742 -10.148 1.00 0.00 C ATOM 453 CG LYS A 30 32.464 -26.023 -9.563 1.00 0.00 C ATOM 454 CD LYS A 30 31.373 -25.322 -10.376 1.00 0.00 C ATOM 455 CE LYS A 30 30.905 -26.200 -11.539 1.00 0.00 C ATOM 456 NZ LYS A 30 31.692 -25.909 -12.758 1.00 0.00 N ATOM 0 H LYS A 30 34.256 -29.010 -9.854 1.00 0.00 H new ATOM 0 HA LYS A 30 34.146 -27.357 -11.467 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.447 -25.184 -9.427 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.754 -25.116 -11.035 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.281 -27.097 -9.552 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.426 -25.683 -8.528 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.527 -25.087 -9.730 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.753 -24.375 -10.760 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.010 -27.252 -11.274 1.00 0.00 H new ATOM 0 HE3 LYS A 30 29.847 -26.024 -11.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 31.307 -26.451 -13.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 31.639 -24.892 -12.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 32.684 -26.179 -12.603 1.00 0.00 H new ATOM 470 N GLU A 31 36.796 -27.954 -10.428 1.00 0.00 N ATOM 471 CA GLU A 31 38.242 -27.943 -10.575 1.00 0.00 C ATOM 472 C GLU A 31 38.646 -28.605 -11.895 1.00 0.00 C ATOM 473 O GLU A 31 38.307 -29.760 -12.143 1.00 0.00 O ATOM 474 CB GLU A 31 38.920 -28.628 -9.388 1.00 0.00 C ATOM 475 CG GLU A 31 38.668 -27.856 -8.091 1.00 0.00 C ATOM 476 CD GLU A 31 39.715 -26.756 -7.897 1.00 0.00 C ATOM 477 OE1 GLU A 31 39.963 -26.411 -6.721 1.00 0.00 O ATOM 478 OE2 GLU A 31 40.243 -26.286 -8.927 1.00 0.00 O ATOM 0 H GLU A 31 36.408 -28.836 -10.094 1.00 0.00 H new ATOM 0 HA GLU A 31 38.578 -26.906 -10.593 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.544 -29.646 -9.288 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.992 -28.701 -9.570 1.00 0.00 H new ATOM 0 HG2 GLU A 31 37.671 -27.415 -8.113 1.00 0.00 H new ATOM 0 HG3 GLU A 31 38.694 -28.542 -7.244 1.00 0.00 H new ATOM 485 N LYS A 32 39.364 -27.843 -12.706 1.00 0.00 N ATOM 486 CA LYS A 32 39.819 -28.340 -13.994 1.00 0.00 C ATOM 487 C LYS A 32 41.075 -29.191 -13.793 1.00 0.00 C ATOM 488 O LYS A 32 42.008 -28.772 -13.110 1.00 0.00 O ATOM 489 CB LYS A 32 40.008 -27.185 -14.979 1.00 0.00 C ATOM 490 CG LYS A 32 40.284 -27.707 -16.390 1.00 0.00 C ATOM 491 CD LYS A 32 40.604 -26.558 -17.347 1.00 0.00 C ATOM 492 CE LYS A 32 42.106 -26.274 -17.381 1.00 0.00 C ATOM 493 NZ LYS A 32 42.417 -25.243 -18.397 1.00 0.00 N ATOM 0 H LYS A 32 39.642 -26.884 -12.497 1.00 0.00 H new ATOM 0 HA LYS A 32 39.064 -28.987 -14.441 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.115 -26.560 -14.987 1.00 0.00 H new ATOM 0 HB3 LYS A 32 40.835 -26.555 -14.652 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.119 -28.408 -16.366 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.416 -28.257 -16.754 1.00 0.00 H new ATOM 0 HD2 LYS A 32 40.255 -26.807 -18.349 1.00 0.00 H new ATOM 0 HD3 LYS A 32 40.068 -25.661 -17.036 1.00 0.00 H new ATOM 0 HE2 LYS A 32 42.441 -25.938 -16.400 1.00 0.00 H new ATOM 0 HE3 LYS A 32 42.650 -27.191 -17.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 43.441 -25.063 -18.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 42.116 -25.578 -19.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.913 -24.364 -18.165 1.00 0.00 H new ATOM 507 N GLY A 33 41.057 -30.368 -14.400 1.00 0.00 N ATOM 508 CA GLY A 33 42.183 -31.280 -14.297 1.00 0.00 C ATOM 509 C GLY A 33 41.709 -32.708 -14.018 1.00 0.00 C ATOM 510 O GLY A 33 42.183 -33.656 -14.643 1.00 0.00 O ATOM 0 H GLY A 33 40.280 -30.711 -14.965 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.759 -31.258 -15.222 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.849 -30.952 -13.499 1.00 0.00 H new ATOM 514 N HIS A 34 40.779 -32.816 -13.082 1.00 0.00 N ATOM 515 CA HIS A 34 40.234 -34.112 -12.714 1.00 0.00 C ATOM 516 C HIS A 34 38.743 -34.158 -13.053 1.00 0.00 C ATOM 517 O HIS A 34 38.101 -33.118 -13.190 1.00 0.00 O ATOM 518 CB HIS A 34 40.518 -34.422 -11.242 1.00 0.00 C ATOM 519 CG HIS A 34 39.752 -33.552 -10.273 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.316 -32.458 -9.639 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.461 -33.626 -9.837 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.398 -31.907 -8.860 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.249 -32.633 -8.983 1.00 0.00 N ATOM 0 H HIS A 34 40.388 -32.027 -12.567 1.00 0.00 H new ATOM 0 HA HIS A 34 40.726 -34.895 -13.292 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.274 -35.467 -11.048 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.585 -34.303 -11.056 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.276 -32.132 -9.753 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.735 -34.367 -10.136 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.535 -31.036 -8.237 1.00 0.00 H new ATOM 531 N TRP A 35 38.235 -35.374 -13.178 1.00 0.00 N ATOM 532 CA TRP A 35 36.831 -35.570 -13.498 1.00 0.00 C ATOM 533 C TRP A 35 36.057 -35.688 -12.183 1.00 0.00 C ATOM 534 O TRP A 35 36.646 -35.948 -11.135 1.00 0.00 O ATOM 535 CB TRP A 35 36.641 -36.781 -14.414 1.00 0.00 C ATOM 536 CG TRP A 35 36.669 -36.444 -15.906 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.414 -35.521 -16.530 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.883 -37.068 -16.943 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.166 -35.504 -17.887 1.00 0.00 N ATOM 540 CE2 TRP A 35 36.206 -36.475 -18.147 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.931 -38.100 -16.867 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.623 -36.846 -19.364 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.358 -38.458 -18.093 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.672 -37.871 -19.312 1.00 0.00 C ATOM 0 H TRP A 35 38.770 -36.235 -13.064 1.00 0.00 H new ATOM 0 HA TRP A 35 36.441 -34.719 -14.056 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.423 -37.510 -14.202 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.689 -37.257 -14.177 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.120 -34.872 -16.033 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.606 -34.891 -18.573 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.663 -38.578 -15.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.893 -36.367 -20.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.620 -39.246 -18.091 1.00 0.00 H new ATOM 0 HH2 TRP A 35 34.184 -38.204 -20.216 1.00 0.00 H new ATOM 555 N ALA A 36 34.751 -35.490 -12.283 1.00 0.00 N ATOM 556 CA ALA A 36 33.891 -35.571 -11.114 1.00 0.00 C ATOM 557 C ALA A 36 34.003 -36.968 -10.500 1.00 0.00 C ATOM 558 O ALA A 36 33.945 -37.121 -9.281 1.00 0.00 O ATOM 559 CB ALA A 36 32.457 -35.222 -11.511 1.00 0.00 C ATOM 0 H ALA A 36 34.267 -35.274 -13.155 1.00 0.00 H new ATOM 0 HA ALA A 36 34.203 -34.852 -10.357 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.812 -35.283 -10.635 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.427 -34.210 -11.914 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.108 -35.924 -12.268 1.00 0.00 H new ATOM 565 N LYS A 37 34.160 -37.953 -11.373 1.00 0.00 N ATOM 566 CA LYS A 37 34.279 -39.332 -10.932 1.00 0.00 C ATOM 567 C LYS A 37 35.609 -39.515 -10.199 1.00 0.00 C ATOM 568 O LYS A 37 35.853 -40.560 -9.598 1.00 0.00 O ATOM 569 CB LYS A 37 34.089 -40.289 -12.110 1.00 0.00 C ATOM 570 CG LYS A 37 32.695 -40.137 -12.722 1.00 0.00 C ATOM 571 CD LYS A 37 32.399 -41.274 -13.703 1.00 0.00 C ATOM 572 CE LYS A 37 31.259 -40.896 -14.650 1.00 0.00 C ATOM 573 NZ LYS A 37 31.755 -40.020 -15.735 1.00 0.00 N ATOM 0 H LYS A 37 34.207 -37.823 -12.384 1.00 0.00 H new ATOM 0 HA LYS A 37 33.488 -39.575 -10.223 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.846 -40.092 -12.869 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.233 -41.316 -11.775 1.00 0.00 H new ATOM 0 HG2 LYS A 37 31.945 -40.130 -11.931 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.623 -39.179 -13.237 1.00 0.00 H new ATOM 0 HD2 LYS A 37 33.295 -41.504 -14.280 1.00 0.00 H new ATOM 0 HD3 LYS A 37 32.135 -42.176 -13.151 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.818 -41.797 -15.075 1.00 0.00 H new ATOM 0 HE3 LYS A 37 30.471 -40.387 -14.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 30.987 -39.396 -16.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 32.546 -39.444 -15.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 32.081 -40.604 -16.531 1.00 0.00 H new ATOM 587 N ASP A 38 36.436 -38.482 -10.272 1.00 0.00 N ATOM 588 CA ASP A 38 37.736 -38.516 -9.623 1.00 0.00 C ATOM 589 C ASP A 38 37.893 -37.274 -8.743 1.00 0.00 C ATOM 590 O ASP A 38 39.011 -36.885 -8.408 1.00 0.00 O ATOM 591 CB ASP A 38 38.866 -38.512 -10.653 1.00 0.00 C ATOM 592 CG ASP A 38 40.074 -39.378 -10.291 1.00 0.00 C ATOM 593 OD1 ASP A 38 40.968 -38.843 -9.600 1.00 0.00 O ATOM 594 OD2 ASP A 38 40.077 -40.555 -10.713 1.00 0.00 O ATOM 0 H ASP A 38 36.231 -37.616 -10.771 1.00 0.00 H new ATOM 0 HA ASP A 38 37.794 -39.428 -9.029 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.467 -38.852 -11.609 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.204 -37.485 -10.796 1.00 0.00 H new ATOM 599 N CYS A 39 36.759 -36.688 -8.394 1.00 0.00 N ATOM 600 CA CYS A 39 36.758 -35.498 -7.559 1.00 0.00 C ATOM 601 C CYS A 39 37.253 -35.889 -6.165 1.00 0.00 C ATOM 602 O CYS A 39 36.768 -36.856 -5.579 1.00 0.00 O ATOM 603 CB CYS A 39 35.375 -34.843 -7.511 1.00 0.00 C ATOM 604 SG CYS A 39 35.478 -33.229 -6.656 1.00 0.00 S ATOM 0 H CYS A 39 35.834 -37.014 -8.674 1.00 0.00 H new ATOM 0 HA CYS A 39 37.428 -34.751 -7.985 1.00 0.00 H new ATOM 0 HB2 CYS A 39 34.994 -34.704 -8.523 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.672 -35.495 -6.992 1.00 0.00 H new ATOM 0 HG CYS A 39 34.435 -33.073 -5.896 1.00 0.00 H new ATOM 609 N PRO A 40 38.237 -35.096 -5.662 1.00 0.00 N ATOM 610 CA PRO A 40 38.803 -35.349 -4.348 1.00 0.00 C ATOM 611 C PRO A 40 37.839 -34.914 -3.242 1.00 0.00 C ATOM 612 O PRO A 40 38.147 -35.043 -2.059 1.00 0.00 O ATOM 613 CB PRO A 40 40.114 -34.581 -4.329 1.00 0.00 C ATOM 614 CG PRO A 40 40.012 -33.557 -5.448 1.00 0.00 C ATOM 615 CD PRO A 40 38.834 -33.942 -6.327 1.00 0.00 C ATOM 0 HA PRO A 40 38.975 -36.409 -4.162 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.267 -34.094 -3.366 1.00 0.00 H new ATOM 0 HB3 PRO A 40 40.961 -35.249 -4.487 1.00 0.00 H new ATOM 0 HG2 PRO A 40 39.872 -32.557 -5.038 1.00 0.00 H new ATOM 0 HG3 PRO A 40 40.933 -33.536 -6.031 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.121 -33.122 -6.414 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.159 -34.191 -7.337 1.00 0.00 H new