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 5:sc= -2.33 USER MOD Set 1.2: A 29 CYS SG : rot -51:sc= -5.68! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -3.64 X(o=-14,f=-13) USER MOD Set 1.4: A 39 CYS SG : rot 86:sc= -2.11 USER MOD Single : A 25 GLN : amide:sc= -0.798 K(o=-0.8,f=-3!) 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+ -152:sc= -0.054 (180deg=-0.446) USER MOD Single : A 37 LYS NZ :NH3+ -157:sc= -0.0301 (180deg=-0.302) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 33.839 -27.601 -19.355 1.00 0.00 N ATOM 333 CA ASP A 22 34.947 -28.148 -20.119 1.00 0.00 C ATOM 334 C ASP A 22 34.932 -29.674 -20.011 1.00 0.00 C ATOM 335 O ASP A 22 34.523 -30.224 -18.989 1.00 0.00 O ATOM 336 CB ASP A 22 36.289 -27.649 -19.578 1.00 0.00 C ATOM 337 CG ASP A 22 37.226 -27.050 -20.627 1.00 0.00 C ATOM 338 OD1 ASP A 22 38.135 -26.298 -20.214 1.00 0.00 O ATOM 339 OD2 ASP A 22 37.014 -27.358 -21.821 1.00 0.00 O ATOM 0 HA ASP A 22 34.833 -27.827 -21.154 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.098 -26.898 -18.812 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.798 -28.480 -19.090 1.00 0.00 H new ATOM 344 N ARG A 23 35.385 -30.316 -21.078 1.00 0.00 N ATOM 345 CA ARG A 23 35.428 -31.767 -21.116 1.00 0.00 C ATOM 346 C ARG A 23 36.453 -32.294 -20.109 1.00 0.00 C ATOM 347 O ARG A 23 36.541 -33.500 -19.881 1.00 0.00 O ATOM 348 CB ARG A 23 35.792 -32.271 -22.514 1.00 0.00 C ATOM 349 CG ARG A 23 34.537 -32.489 -23.362 1.00 0.00 C ATOM 350 CD ARG A 23 33.546 -33.410 -22.648 1.00 0.00 C ATOM 351 NE ARG A 23 32.986 -34.391 -23.605 1.00 0.00 N ATOM 352 CZ ARG A 23 31.868 -35.096 -23.390 1.00 0.00 C ATOM 353 NH1 ARG A 23 31.181 -34.933 -22.251 1.00 0.00 N ATOM 354 NH2 ARG A 23 31.435 -35.964 -24.315 1.00 0.00 N ATOM 0 H ARG A 23 35.726 -29.857 -21.923 1.00 0.00 H new ATOM 0 HA ARG A 23 34.435 -32.135 -20.856 1.00 0.00 H new ATOM 0 HB2 ARG A 23 36.447 -31.551 -23.005 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.348 -33.205 -22.434 1.00 0.00 H new ATOM 0 HG2 ARG A 23 34.063 -31.530 -23.569 1.00 0.00 H new ATOM 0 HG3 ARG A 23 34.814 -32.922 -24.323 1.00 0.00 H new ATOM 0 HD2 ARG A 23 34.045 -33.931 -21.831 1.00 0.00 H new ATOM 0 HD3 ARG A 23 32.742 -32.821 -22.207 1.00 0.00 H new ATOM 0 HE ARG A 23 33.483 -34.539 -24.483 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.510 -34.272 -21.547 1.00 0.00 H new ATOM 0 HH12 ARG A 23 30.329 -35.470 -22.088 1.00 0.00 H new ATOM 0 HH21 ARG A 23 31.957 -36.087 -25.183 1.00 0.00 H new ATOM 0 HH22 ARG A 23 30.583 -36.501 -24.151 1.00 0.00 H new ATOM 368 N ASP A 24 37.200 -31.365 -19.533 1.00 0.00 N ATOM 369 CA ASP A 24 38.215 -31.720 -18.555 1.00 0.00 C ATOM 370 C ASP A 24 38.011 -30.886 -17.289 1.00 0.00 C ATOM 371 O ASP A 24 38.958 -30.646 -16.541 1.00 0.00 O ATOM 372 CB ASP A 24 39.619 -31.433 -19.090 1.00 0.00 C ATOM 373 CG ASP A 24 39.988 -29.950 -19.176 1.00 0.00 C ATOM 374 OD1 ASP A 24 39.076 -29.156 -19.491 1.00 0.00 O ATOM 375 OD2 ASP A 24 41.174 -29.644 -18.924 1.00 0.00 O ATOM 0 H ASP A 24 37.123 -30.366 -19.724 1.00 0.00 H new ATOM 0 HA ASP A 24 38.121 -32.785 -18.342 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.345 -31.936 -18.451 1.00 0.00 H new ATOM 0 HB3 ASP A 24 39.710 -31.873 -20.083 1.00 0.00 H new ATOM 380 N GLN A 25 36.771 -30.467 -17.087 1.00 0.00 N ATOM 381 CA GLN A 25 36.431 -29.665 -15.925 1.00 0.00 C ATOM 382 C GLN A 25 35.524 -30.456 -14.980 1.00 0.00 C ATOM 383 O GLN A 25 34.431 -30.867 -15.363 1.00 0.00 O ATOM 384 CB GLN A 25 35.773 -28.347 -16.341 1.00 0.00 C ATOM 385 CG GLN A 25 36.726 -27.169 -16.136 1.00 0.00 C ATOM 386 CD GLN A 25 36.496 -26.505 -14.777 1.00 0.00 C ATOM 387 OE1 GLN A 25 36.179 -27.149 -13.790 1.00 0.00 O ATOM 388 NE2 GLN A 25 36.672 -25.187 -14.782 1.00 0.00 N ATOM 0 H GLN A 25 35.988 -30.668 -17.710 1.00 0.00 H new ATOM 0 HA GLN A 25 37.352 -29.422 -15.395 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.475 -28.400 -17.388 1.00 0.00 H new ATOM 0 HB3 GLN A 25 34.865 -28.190 -15.759 1.00 0.00 H new ATOM 0 HG2 GLN A 25 37.757 -27.515 -16.205 1.00 0.00 H new ATOM 0 HG3 GLN A 25 36.581 -26.437 -16.931 1.00 0.00 H new ATOM 0 HE21 GLN A 25 36.937 -24.711 -15.644 1.00 0.00 H new ATOM 0 HE22 GLN A 25 36.542 -24.652 -13.924 1.00 0.00 H new ATOM 397 N CYS A 26 36.014 -30.647 -13.763 1.00 0.00 N ATOM 398 CA CYS A 26 35.262 -31.382 -12.761 1.00 0.00 C ATOM 399 C CYS A 26 33.896 -30.714 -12.599 1.00 0.00 C ATOM 400 O CYS A 26 33.813 -29.502 -12.407 1.00 0.00 O ATOM 401 CB CYS A 26 36.019 -31.464 -11.433 1.00 0.00 C ATOM 402 SG CYS A 26 34.993 -32.317 -10.180 1.00 0.00 S ATOM 0 H CYS A 26 36.922 -30.305 -13.449 1.00 0.00 H new ATOM 0 HA CYS A 26 35.124 -32.412 -13.090 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.958 -32.000 -11.572 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.272 -30.462 -11.087 1.00 0.00 H new ATOM 0 HG CYS A 26 33.900 -32.748 -10.735 1.00 0.00 H new ATOM 407 N ALA A 27 32.858 -31.534 -12.683 1.00 0.00 N ATOM 408 CA ALA A 27 31.499 -31.036 -12.549 1.00 0.00 C ATOM 409 C ALA A 27 30.998 -31.312 -11.130 1.00 0.00 C ATOM 410 O ALA A 27 29.820 -31.600 -10.929 1.00 0.00 O ATOM 411 CB ALA A 27 30.611 -31.680 -13.616 1.00 0.00 C ATOM 0 H ALA A 27 32.931 -32.539 -12.842 1.00 0.00 H new ATOM 0 HA ALA A 27 31.468 -29.958 -12.707 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.592 -31.306 -13.515 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.993 -31.431 -14.606 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.615 -32.762 -13.488 1.00 0.00 H new ATOM 417 N TYR A 28 31.919 -31.212 -10.182 1.00 0.00 N ATOM 418 CA TYR A 28 31.585 -31.447 -8.787 1.00 0.00 C ATOM 419 C TYR A 28 32.073 -30.296 -7.906 1.00 0.00 C ATOM 420 O TYR A 28 31.305 -29.741 -7.122 1.00 0.00 O ATOM 421 CB TYR A 28 32.321 -32.727 -8.387 1.00 0.00 C ATOM 422 CG TYR A 28 31.725 -33.433 -7.167 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.662 -34.298 -7.322 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.251 -33.202 -5.913 1.00 0.00 C ATOM 425 CE1 TYR A 28 30.100 -34.962 -6.174 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.689 -33.866 -4.765 1.00 0.00 C ATOM 427 CZ TYR A 28 30.642 -34.713 -4.952 1.00 0.00 C ATOM 428 OH TYR A 28 30.113 -35.340 -3.867 1.00 0.00 O ATOM 0 H TYR A 28 32.896 -30.972 -10.352 1.00 0.00 H new ATOM 0 HA TYR A 28 30.506 -31.528 -8.659 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.315 -33.416 -9.231 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.364 -32.485 -8.180 1.00 0.00 H new ATOM 0 HD1 TYR A 28 30.251 -34.478 -8.304 1.00 0.00 H new ATOM 0 HD2 TYR A 28 33.083 -32.524 -5.792 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.268 -35.642 -6.281 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.091 -33.695 -3.777 1.00 0.00 H new ATOM 0 HH TYR A 28 30.601 -35.068 -3.062 1.00 0.00 H new ATOM 438 N CYS A 29 33.348 -29.971 -8.063 1.00 0.00 N ATOM 439 CA CYS A 29 33.948 -28.897 -7.291 1.00 0.00 C ATOM 440 C CYS A 29 34.228 -27.725 -8.235 1.00 0.00 C ATOM 441 O CYS A 29 34.350 -26.584 -7.794 1.00 0.00 O ATOM 442 CB CYS A 29 35.213 -29.359 -6.564 1.00 0.00 C ATOM 443 SG CYS A 29 36.480 -29.873 -7.780 1.00 0.00 S ATOM 0 H CYS A 29 33.982 -30.433 -8.714 1.00 0.00 H new ATOM 0 HA CYS A 29 33.257 -28.578 -6.511 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.600 -28.552 -5.942 1.00 0.00 H new ATOM 0 HB3 CYS A 29 34.977 -30.190 -5.899 1.00 0.00 H new ATOM 0 HG CYS A 29 35.961 -30.725 -8.614 1.00 0.00 H new ATOM 448 N LYS A 30 34.323 -28.050 -9.516 1.00 0.00 N ATOM 449 CA LYS A 30 34.587 -27.039 -10.526 1.00 0.00 C ATOM 450 C LYS A 30 36.098 -26.899 -10.720 1.00 0.00 C ATOM 451 O LYS A 30 36.582 -25.841 -11.120 1.00 0.00 O ATOM 452 CB LYS A 30 33.889 -25.725 -10.165 1.00 0.00 C ATOM 453 CG LYS A 30 32.485 -25.984 -9.617 1.00 0.00 C ATOM 454 CD LYS A 30 31.451 -25.104 -10.322 1.00 0.00 C ATOM 455 CE LYS A 30 31.059 -25.697 -11.677 1.00 0.00 C ATOM 456 NZ LYS A 30 31.271 -24.708 -12.758 1.00 0.00 N ATOM 0 H LYS A 30 34.222 -28.998 -9.878 1.00 0.00 H new ATOM 0 HA LYS A 30 34.169 -27.342 -11.486 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.479 -25.187 -9.423 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.827 -25.087 -11.047 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.226 -27.034 -9.751 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.467 -25.786 -8.545 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.565 -25.004 -9.695 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.856 -24.102 -10.463 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.650 -26.591 -11.874 1.00 0.00 H new ATOM 0 HE3 LYS A 30 30.013 -26.004 -11.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 31.000 -25.127 -13.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 30.688 -23.866 -12.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 32.274 -24.435 -12.787 1.00 0.00 H new ATOM 470 N GLU A 31 36.803 -27.982 -10.426 1.00 0.00 N ATOM 471 CA GLU A 31 38.249 -27.995 -10.563 1.00 0.00 C ATOM 472 C GLU A 31 38.652 -28.626 -11.896 1.00 0.00 C ATOM 473 O GLU A 31 38.333 -29.785 -12.159 1.00 0.00 O ATOM 474 CB GLU A 31 38.905 -28.726 -9.389 1.00 0.00 C ATOM 475 CG GLU A 31 38.705 -27.955 -8.082 1.00 0.00 C ATOM 476 CD GLU A 31 39.802 -26.905 -7.894 1.00 0.00 C ATOM 477 OE1 GLU A 31 39.490 -25.714 -8.103 1.00 0.00 O ATOM 478 OE2 GLU A 31 40.929 -27.319 -7.542 1.00 0.00 O ATOM 0 H GLU A 31 36.399 -28.857 -10.093 1.00 0.00 H new ATOM 0 HA GLU A 31 38.604 -26.964 -10.551 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.480 -29.725 -9.295 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.970 -28.850 -9.583 1.00 0.00 H new ATOM 0 HG2 GLU A 31 37.729 -27.470 -8.087 1.00 0.00 H new ATOM 0 HG3 GLU A 31 38.712 -28.649 -7.241 1.00 0.00 H new ATOM 485 N LYS A 32 39.345 -27.838 -12.704 1.00 0.00 N ATOM 486 CA LYS A 32 39.794 -28.305 -14.004 1.00 0.00 C ATOM 487 C LYS A 32 41.054 -29.155 -13.828 1.00 0.00 C ATOM 488 O LYS A 32 42.006 -28.733 -13.174 1.00 0.00 O ATOM 489 CB LYS A 32 39.976 -27.128 -14.964 1.00 0.00 C ATOM 490 CG LYS A 32 41.112 -26.215 -14.502 1.00 0.00 C ATOM 491 CD LYS A 32 40.601 -24.799 -14.226 1.00 0.00 C ATOM 492 CE LYS A 32 41.032 -23.835 -15.332 1.00 0.00 C ATOM 493 NZ LYS A 32 42.502 -23.669 -15.330 1.00 0.00 N ATOM 0 H LYS A 32 39.607 -26.877 -12.483 1.00 0.00 H new ATOM 0 HA LYS A 32 39.038 -28.944 -14.460 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.189 -27.501 -15.966 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.049 -26.558 -15.026 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.567 -26.623 -13.600 1.00 0.00 H new ATOM 0 HG3 LYS A 32 41.890 -26.182 -15.265 1.00 0.00 H new ATOM 0 HD2 LYS A 32 39.514 -24.809 -14.151 1.00 0.00 H new ATOM 0 HD3 LYS A 32 40.983 -24.451 -13.266 1.00 0.00 H new ATOM 0 HE2 LYS A 32 40.704 -24.213 -16.300 1.00 0.00 H new ATOM 0 HE3 LYS A 32 40.551 -22.868 -15.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 42.746 -22.731 -15.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 42.860 -23.756 -14.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 42.935 -24.404 -15.925 1.00 0.00 H new ATOM 507 N GLY A 33 41.019 -30.339 -14.423 1.00 0.00 N ATOM 508 CA GLY A 33 42.147 -31.252 -14.341 1.00 0.00 C ATOM 509 C GLY A 33 41.676 -32.679 -14.056 1.00 0.00 C ATOM 510 O GLY A 33 42.110 -33.623 -14.714 1.00 0.00 O ATOM 0 H GLY A 33 40.227 -30.687 -14.964 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.707 -31.230 -15.276 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.827 -30.926 -13.554 1.00 0.00 H new ATOM 514 N HIS A 34 40.794 -32.793 -13.073 1.00 0.00 N ATOM 515 CA HIS A 34 40.259 -34.089 -12.693 1.00 0.00 C ATOM 516 C HIS A 34 38.764 -34.142 -13.013 1.00 0.00 C ATOM 517 O HIS A 34 38.105 -33.107 -13.087 1.00 0.00 O ATOM 518 CB HIS A 34 40.563 -34.393 -11.224 1.00 0.00 C ATOM 519 CG HIS A 34 39.786 -33.541 -10.249 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.360 -32.497 -9.542 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.477 -33.588 -9.870 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.428 -31.950 -8.776 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.262 -32.627 -8.980 1.00 0.00 N ATOM 0 H HIS A 34 40.437 -32.008 -12.528 1.00 0.00 H new ATOM 0 HA HIS A 34 40.747 -34.872 -13.274 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.345 -35.443 -11.028 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.629 -34.250 -11.047 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.334 -32.200 -9.601 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.740 -34.289 -10.233 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.567 -31.114 -8.107 1.00 0.00 H new ATOM 531 N TRP A 35 38.273 -35.359 -13.194 1.00 0.00 N ATOM 532 CA TRP A 35 36.868 -35.561 -13.505 1.00 0.00 C ATOM 533 C TRP A 35 36.104 -35.674 -12.184 1.00 0.00 C ATOM 534 O TRP A 35 36.694 -35.962 -11.144 1.00 0.00 O ATOM 535 CB TRP A 35 36.676 -36.778 -14.413 1.00 0.00 C ATOM 536 CG TRP A 35 36.617 -36.439 -15.903 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.344 -35.536 -16.574 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.747 -37.039 -16.887 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.010 -35.510 -17.912 1.00 0.00 N ATOM 540 CE2 TRP A 35 36.008 -36.453 -18.109 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.774 -38.043 -16.748 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.337 -36.805 -19.286 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.112 -38.383 -17.935 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.362 -37.803 -19.173 1.00 0.00 C ATOM 0 H TRP A 35 38.823 -36.216 -13.131 1.00 0.00 H new ATOM 0 HA TRP A 35 36.471 -34.715 -14.066 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.494 -37.478 -14.242 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.755 -37.288 -14.130 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.098 -34.907 -16.124 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.422 -34.909 -18.626 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.554 -38.515 -15.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.560 -36.332 -20.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.354 -39.150 -17.884 1.00 0.00 H new ATOM 0 HH2 TRP A 35 33.807 -38.121 -20.043 1.00 0.00 H new ATOM 555 N ALA A 36 34.802 -35.440 -12.268 1.00 0.00 N ATOM 556 CA ALA A 36 33.951 -35.512 -11.093 1.00 0.00 C ATOM 557 C ALA A 36 34.023 -36.921 -10.503 1.00 0.00 C ATOM 558 O ALA A 36 33.945 -37.094 -9.287 1.00 0.00 O ATOM 559 CB ALA A 36 32.524 -35.109 -11.470 1.00 0.00 C ATOM 0 H ALA A 36 34.316 -35.200 -13.132 1.00 0.00 H new ATOM 0 HA ALA A 36 34.294 -34.816 -10.327 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.886 -35.163 -10.588 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.524 -34.090 -11.856 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.145 -35.787 -12.235 1.00 0.00 H new ATOM 565 N LYS A 37 34.170 -37.893 -11.390 1.00 0.00 N ATOM 566 CA LYS A 37 34.253 -39.283 -10.972 1.00 0.00 C ATOM 567 C LYS A 37 35.564 -39.506 -10.216 1.00 0.00 C ATOM 568 O LYS A 37 35.768 -40.562 -9.620 1.00 0.00 O ATOM 569 CB LYS A 37 34.067 -40.215 -12.171 1.00 0.00 C ATOM 570 CG LYS A 37 32.587 -40.351 -12.536 1.00 0.00 C ATOM 571 CD LYS A 37 32.280 -39.633 -13.852 1.00 0.00 C ATOM 572 CE LYS A 37 31.163 -40.346 -14.617 1.00 0.00 C ATOM 573 NZ LYS A 37 31.645 -41.639 -15.151 1.00 0.00 N ATOM 0 H LYS A 37 34.234 -37.746 -12.397 1.00 0.00 H new ATOM 0 HA LYS A 37 33.443 -39.523 -10.283 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.622 -39.829 -13.026 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.480 -41.197 -11.940 1.00 0.00 H new ATOM 0 HG2 LYS A 37 32.325 -41.406 -12.623 1.00 0.00 H new ATOM 0 HG3 LYS A 37 31.972 -39.935 -11.738 1.00 0.00 H new ATOM 0 HD2 LYS A 37 31.987 -38.603 -13.649 1.00 0.00 H new ATOM 0 HD3 LYS A 37 33.179 -39.593 -14.467 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.311 -40.513 -13.957 1.00 0.00 H new ATOM 0 HE3 LYS A 37 30.814 -39.715 -15.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 31.055 -41.922 -15.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 32.633 -41.540 -15.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 31.586 -42.365 -14.408 1.00 0.00 H new ATOM 587 N ASP A 38 36.418 -38.494 -10.265 1.00 0.00 N ATOM 588 CA ASP A 38 37.704 -38.566 -9.593 1.00 0.00 C ATOM 589 C ASP A 38 37.876 -37.338 -8.697 1.00 0.00 C ATOM 590 O ASP A 38 38.997 -36.976 -8.345 1.00 0.00 O ATOM 591 CB ASP A 38 38.854 -38.581 -10.602 1.00 0.00 C ATOM 592 CG ASP A 38 40.050 -39.449 -10.208 1.00 0.00 C ATOM 593 OD1 ASP A 38 41.041 -38.862 -9.723 1.00 0.00 O ATOM 594 OD2 ASP A 38 39.946 -40.680 -10.402 1.00 0.00 O ATOM 0 H ASP A 38 36.244 -37.619 -10.760 1.00 0.00 H new ATOM 0 HA ASP A 38 37.727 -39.485 -9.008 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.471 -38.930 -11.561 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.200 -37.558 -10.751 1.00 0.00 H new ATOM 599 N CYS A 39 36.749 -36.733 -8.355 1.00 0.00 N ATOM 600 CA CYS A 39 36.761 -35.553 -7.506 1.00 0.00 C ATOM 601 C CYS A 39 37.209 -35.973 -6.105 1.00 0.00 C ATOM 602 O CYS A 39 36.703 -36.949 -5.554 1.00 0.00 O ATOM 603 CB CYS A 39 35.398 -34.858 -7.485 1.00 0.00 C ATOM 604 SG CYS A 39 35.529 -33.252 -6.618 1.00 0.00 S ATOM 0 H CYS A 39 35.821 -37.037 -8.650 1.00 0.00 H new ATOM 0 HA CYS A 39 37.463 -34.821 -7.906 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.044 -34.703 -8.504 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.665 -35.492 -6.986 1.00 0.00 H new ATOM 0 HG CYS A 39 35.908 -32.335 -7.458 1.00 0.00 H new ATOM 609 N PRO A 40 38.179 -35.195 -5.555 1.00 0.00 N ATOM 610 CA PRO A 40 38.702 -35.477 -4.228 1.00 0.00 C ATOM 611 C PRO A 40 37.705 -35.058 -3.146 1.00 0.00 C ATOM 612 O PRO A 40 37.974 -35.212 -1.956 1.00 0.00 O ATOM 613 CB PRO A 40 40.015 -34.714 -4.153 1.00 0.00 C ATOM 614 CG PRO A 40 39.953 -33.668 -5.254 1.00 0.00 C ATOM 615 CD PRO A 40 38.803 -34.031 -6.178 1.00 0.00 C ATOM 0 HA PRO A 40 38.864 -36.541 -4.057 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.140 -34.246 -3.176 1.00 0.00 H new ATOM 0 HB3 PRO A 40 40.864 -35.382 -4.297 1.00 0.00 H new ATOM 0 HG2 PRO A 40 39.803 -32.675 -4.829 1.00 0.00 H new ATOM 0 HG3 PRO A 40 40.892 -33.639 -5.807 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.096 -33.207 -6.273 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.160 -34.263 -7.182 1.00 0.00 H new