USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=5 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 167:sc= -2.27 USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -5.8! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -4.74 X(o=-13,f=-13) USER MOD Set 1.4: A 39 CYS SG : rot -160:sc= -0.553 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 332 N ASP A 22 33.769 -27.845 -18.996 1.00 0.00 N ATOM 333 CA ASP A 22 34.732 -28.286 -19.991 1.00 0.00 C ATOM 334 C ASP A 22 34.853 -29.810 -19.937 1.00 0.00 C ATOM 335 O ASP A 22 34.520 -30.428 -18.927 1.00 0.00 O ATOM 336 CB ASP A 22 36.116 -27.693 -19.718 1.00 0.00 C ATOM 337 CG ASP A 22 36.255 -26.203 -20.037 1.00 0.00 C ATOM 338 OD1 ASP A 22 36.916 -25.510 -19.234 1.00 0.00 O ATOM 339 OD2 ASP A 22 35.697 -25.790 -21.077 1.00 0.00 O ATOM 0 HA ASP A 22 34.383 -27.954 -20.969 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.361 -27.849 -18.667 1.00 0.00 H new ATOM 0 HB3 ASP A 22 36.853 -28.245 -20.302 1.00 0.00 H new ATOM 344 N ARG A 23 35.329 -30.373 -21.038 1.00 0.00 N ATOM 345 CA ARG A 23 35.497 -31.814 -21.129 1.00 0.00 C ATOM 346 C ARG A 23 36.576 -32.285 -20.152 1.00 0.00 C ATOM 347 O ARG A 23 36.761 -33.485 -19.958 1.00 0.00 O ATOM 348 CB ARG A 23 35.885 -32.234 -22.548 1.00 0.00 C ATOM 349 CG ARG A 23 35.843 -33.756 -22.700 1.00 0.00 C ATOM 350 CD ARG A 23 34.443 -34.298 -22.401 1.00 0.00 C ATOM 351 NE ARG A 23 34.114 -35.394 -23.340 1.00 0.00 N ATOM 352 CZ ARG A 23 33.207 -36.349 -23.091 1.00 0.00 C ATOM 353 NH1 ARG A 23 32.535 -36.349 -21.932 1.00 0.00 N ATOM 354 NH2 ARG A 23 32.973 -37.304 -24.001 1.00 0.00 N ATOM 0 H ARG A 23 35.604 -29.858 -21.874 1.00 0.00 H new ATOM 0 HA ARG A 23 34.544 -32.276 -20.873 1.00 0.00 H new ATOM 0 HB2 ARG A 23 35.206 -31.774 -23.266 1.00 0.00 H new ATOM 0 HB3 ARG A 23 36.886 -31.869 -22.778 1.00 0.00 H new ATOM 0 HG2 ARG A 23 36.135 -34.032 -23.713 1.00 0.00 H new ATOM 0 HG3 ARG A 23 36.566 -34.213 -22.024 1.00 0.00 H new ATOM 0 HD2 ARG A 23 34.396 -34.661 -21.374 1.00 0.00 H new ATOM 0 HD3 ARG A 23 33.708 -33.498 -22.490 1.00 0.00 H new ATOM 0 HE ARG A 23 34.608 -35.424 -24.232 1.00 0.00 H new ATOM 0 HH11 ARG A 23 32.714 -35.622 -21.239 1.00 0.00 H new ATOM 0 HH12 ARG A 23 31.845 -37.076 -21.743 1.00 0.00 H new ATOM 0 HH21 ARG A 23 33.485 -37.304 -24.883 1.00 0.00 H new ATOM 0 HH22 ARG A 23 32.283 -38.031 -23.812 1.00 0.00 H new ATOM 368 N ASP A 24 37.259 -31.315 -19.562 1.00 0.00 N ATOM 369 CA ASP A 24 38.315 -31.616 -18.609 1.00 0.00 C ATOM 370 C ASP A 24 38.100 -30.790 -17.340 1.00 0.00 C ATOM 371 O ASP A 24 39.056 -30.468 -16.635 1.00 0.00 O ATOM 372 CB ASP A 24 39.689 -31.259 -19.179 1.00 0.00 C ATOM 373 CG ASP A 24 40.829 -32.180 -18.742 1.00 0.00 C ATOM 374 OD1 ASP A 24 41.274 -32.978 -19.595 1.00 0.00 O ATOM 375 OD2 ASP A 24 41.231 -32.066 -17.564 1.00 0.00 O ATOM 0 H ASP A 24 37.102 -30.320 -19.725 1.00 0.00 H new ATOM 0 HA ASP A 24 38.281 -32.684 -18.393 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.629 -31.272 -20.267 1.00 0.00 H new ATOM 0 HB3 ASP A 24 39.934 -30.238 -18.885 1.00 0.00 H new ATOM 380 N GLN A 25 36.840 -30.470 -17.086 1.00 0.00 N ATOM 381 CA GLN A 25 36.488 -29.687 -15.913 1.00 0.00 C ATOM 382 C GLN A 25 35.579 -30.498 -14.987 1.00 0.00 C ATOM 383 O GLN A 25 34.530 -30.983 -15.409 1.00 0.00 O ATOM 384 CB GLN A 25 35.825 -28.368 -16.313 1.00 0.00 C ATOM 385 CG GLN A 25 35.107 -27.732 -15.122 1.00 0.00 C ATOM 386 CD GLN A 25 34.497 -26.381 -15.506 1.00 0.00 C ATOM 387 OE1 GLN A 25 33.298 -26.239 -15.678 1.00 0.00 O ATOM 388 NE2 GLN A 25 35.388 -25.402 -15.631 1.00 0.00 N ATOM 0 H GLN A 25 36.050 -30.739 -17.672 1.00 0.00 H new ATOM 0 HA GLN A 25 37.404 -29.446 -15.373 1.00 0.00 H new ATOM 0 HB2 GLN A 25 36.578 -27.680 -16.698 1.00 0.00 H new ATOM 0 HB3 GLN A 25 35.113 -28.545 -17.119 1.00 0.00 H new ATOM 0 HG2 GLN A 25 34.323 -28.401 -14.766 1.00 0.00 H new ATOM 0 HG3 GLN A 25 35.809 -27.597 -14.299 1.00 0.00 H new ATOM 0 HE21 GLN A 25 36.378 -25.590 -15.472 1.00 0.00 H new ATOM 0 HE22 GLN A 25 35.082 -24.463 -15.885 1.00 0.00 H new ATOM 397 N CYS A 26 36.015 -30.621 -13.742 1.00 0.00 N ATOM 398 CA CYS A 26 35.254 -31.365 -12.753 1.00 0.00 C ATOM 399 C CYS A 26 33.878 -30.711 -12.614 1.00 0.00 C ATOM 400 O CYS A 26 33.778 -29.496 -12.456 1.00 0.00 O ATOM 401 CB CYS A 26 35.989 -31.439 -11.413 1.00 0.00 C ATOM 402 SG CYS A 26 34.972 -32.346 -10.191 1.00 0.00 S ATOM 0 H CYS A 26 36.886 -30.218 -13.396 1.00 0.00 H new ATOM 0 HA CYS A 26 35.133 -32.396 -13.084 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.949 -31.939 -11.542 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.200 -30.434 -11.048 1.00 0.00 H new ATOM 0 HG CYS A 26 35.700 -32.645 -9.156 1.00 0.00 H new ATOM 407 N ALA A 27 32.852 -31.547 -12.678 1.00 0.00 N ATOM 408 CA ALA A 27 31.486 -31.066 -12.561 1.00 0.00 C ATOM 409 C ALA A 27 30.985 -31.307 -11.135 1.00 0.00 C ATOM 410 O ALA A 27 29.806 -31.589 -10.928 1.00 0.00 O ATOM 411 CB ALA A 27 30.611 -31.753 -13.611 1.00 0.00 C ATOM 0 H ALA A 27 32.939 -32.555 -12.809 1.00 0.00 H new ATOM 0 HA ALA A 27 31.439 -29.993 -12.749 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.586 -31.392 -13.523 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.992 -31.526 -14.607 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.631 -32.831 -13.452 1.00 0.00 H new ATOM 417 N TYR A 28 31.906 -31.186 -10.190 1.00 0.00 N ATOM 418 CA TYR A 28 31.572 -31.387 -8.791 1.00 0.00 C ATOM 419 C TYR A 28 32.065 -30.218 -7.936 1.00 0.00 C ATOM 420 O TYR A 28 31.275 -29.565 -7.255 1.00 0.00 O ATOM 421 CB TYR A 28 32.304 -32.661 -8.362 1.00 0.00 C ATOM 422 CG TYR A 28 31.727 -33.316 -7.105 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.789 -34.321 -7.219 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.146 -32.901 -5.857 1.00 0.00 C ATOM 425 CE1 TYR A 28 30.246 -34.938 -6.036 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.604 -33.518 -4.674 1.00 0.00 C ATOM 427 CZ TYR A 28 30.681 -34.506 -4.822 1.00 0.00 C ATOM 428 OH TYR A 28 30.169 -35.088 -3.705 1.00 0.00 O ATOM 0 H TYR A 28 32.883 -30.951 -10.366 1.00 0.00 H new ATOM 0 HA TYR A 28 30.492 -31.461 -8.661 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.272 -33.379 -9.181 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.353 -32.424 -8.187 1.00 0.00 H new ATOM 0 HD1 TYR A 28 30.462 -34.645 -8.196 1.00 0.00 H new ATOM 0 HD2 TYR A 28 32.880 -32.114 -5.768 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.511 -35.725 -6.111 1.00 0.00 H new ATOM 0 HE2 TYR A 28 31.923 -33.203 -3.691 1.00 0.00 H new ATOM 0 HH TYR A 28 30.572 -34.680 -2.910 1.00 0.00 H new ATOM 438 N CYS A 29 33.368 -29.988 -7.999 1.00 0.00 N ATOM 439 CA CYS A 29 33.976 -28.909 -7.239 1.00 0.00 C ATOM 440 C CYS A 29 34.219 -27.732 -8.187 1.00 0.00 C ATOM 441 O CYS A 29 34.334 -26.590 -7.747 1.00 0.00 O ATOM 442 CB CYS A 29 35.263 -29.360 -6.547 1.00 0.00 C ATOM 443 SG CYS A 29 36.499 -29.873 -7.795 1.00 0.00 S ATOM 0 H CYS A 29 34.020 -30.531 -8.565 1.00 0.00 H new ATOM 0 HA CYS A 29 33.302 -28.598 -6.440 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.663 -28.548 -5.940 1.00 0.00 H new ATOM 0 HB3 CYS A 29 35.051 -30.189 -5.871 1.00 0.00 H new ATOM 0 HG CYS A 29 35.966 -30.743 -8.601 1.00 0.00 H new ATOM 448 N LYS A 30 34.291 -28.053 -9.470 1.00 0.00 N ATOM 449 CA LYS A 30 34.519 -27.037 -10.484 1.00 0.00 C ATOM 450 C LYS A 30 36.024 -26.878 -10.712 1.00 0.00 C ATOM 451 O LYS A 30 36.483 -25.817 -11.131 1.00 0.00 O ATOM 452 CB LYS A 30 33.814 -25.733 -10.103 1.00 0.00 C ATOM 453 CG LYS A 30 32.438 -26.011 -9.494 1.00 0.00 C ATOM 454 CD LYS A 30 31.348 -25.219 -10.218 1.00 0.00 C ATOM 455 CE LYS A 30 30.915 -25.929 -11.502 1.00 0.00 C ATOM 456 NZ LYS A 30 31.115 -25.048 -12.674 1.00 0.00 N ATOM 0 H LYS A 30 34.196 -29.002 -9.831 1.00 0.00 H new ATOM 0 HA LYS A 30 34.083 -27.343 -11.435 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.426 -25.179 -9.391 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.704 -25.103 -10.986 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.219 -27.077 -9.554 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.444 -25.746 -8.437 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.488 -25.093 -9.560 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.716 -24.221 -10.457 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.489 -26.847 -11.628 1.00 0.00 H new ATOM 0 HE3 LYS A 30 29.866 -26.216 -11.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 30.816 -25.545 -13.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 30.549 -24.183 -12.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 32.121 -24.795 -12.751 1.00 0.00 H new ATOM 470 N GLU A 31 36.749 -27.949 -10.425 1.00 0.00 N ATOM 471 CA GLU A 31 38.192 -27.942 -10.594 1.00 0.00 C ATOM 472 C GLU A 31 38.574 -28.584 -11.929 1.00 0.00 C ATOM 473 O GLU A 31 38.129 -29.688 -12.241 1.00 0.00 O ATOM 474 CB GLU A 31 38.884 -28.651 -9.428 1.00 0.00 C ATOM 475 CG GLU A 31 38.672 -27.887 -8.119 1.00 0.00 C ATOM 476 CD GLU A 31 39.614 -26.685 -8.027 1.00 0.00 C ATOM 477 OE1 GLU A 31 40.799 -26.916 -7.702 1.00 0.00 O ATOM 478 OE2 GLU A 31 39.128 -25.562 -8.283 1.00 0.00 O ATOM 0 H GLU A 31 36.364 -28.827 -10.077 1.00 0.00 H new ATOM 0 HA GLU A 31 38.532 -26.906 -10.601 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.493 -29.664 -9.330 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.951 -28.740 -9.633 1.00 0.00 H new ATOM 0 HG2 GLU A 31 37.638 -27.549 -8.055 1.00 0.00 H new ATOM 0 HG3 GLU A 31 38.843 -28.553 -7.273 1.00 0.00 H new ATOM 485 N LYS A 32 39.394 -27.866 -12.682 1.00 0.00 N ATOM 486 CA LYS A 32 39.841 -28.351 -13.976 1.00 0.00 C ATOM 487 C LYS A 32 41.099 -29.201 -13.791 1.00 0.00 C ATOM 488 O LYS A 32 42.034 -28.792 -13.105 1.00 0.00 O ATOM 489 CB LYS A 32 40.023 -27.187 -14.952 1.00 0.00 C ATOM 490 CG LYS A 32 40.663 -27.661 -16.258 1.00 0.00 C ATOM 491 CD LYS A 32 41.337 -26.499 -16.992 1.00 0.00 C ATOM 492 CE LYS A 32 42.702 -26.917 -17.543 1.00 0.00 C ATOM 493 NZ LYS A 32 42.704 -26.857 -19.022 1.00 0.00 N ATOM 0 H LYS A 32 39.761 -26.951 -12.420 1.00 0.00 H new ATOM 0 HA LYS A 32 39.084 -28.995 -14.423 1.00 0.00 H new ATOM 0 HB2 LYS A 32 39.056 -26.729 -15.162 1.00 0.00 H new ATOM 0 HB3 LYS A 32 40.647 -26.419 -14.495 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.398 -28.437 -16.046 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.903 -28.108 -16.898 1.00 0.00 H new ATOM 0 HD2 LYS A 32 40.699 -26.161 -17.809 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.458 -25.656 -16.312 1.00 0.00 H new ATOM 0 HE2 LYS A 32 43.477 -26.262 -17.145 1.00 0.00 H new ATOM 0 HE3 LYS A 32 42.939 -27.929 -17.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 43.637 -27.144 -19.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 41.977 -27.500 -19.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 42.499 -25.885 -19.330 1.00 0.00 H new ATOM 507 N GLY A 33 41.082 -30.370 -14.416 1.00 0.00 N ATOM 508 CA GLY A 33 42.211 -31.281 -14.328 1.00 0.00 C ATOM 509 C GLY A 33 41.742 -32.707 -14.032 1.00 0.00 C ATOM 510 O GLY A 33 42.249 -33.665 -14.615 1.00 0.00 O ATOM 0 H GLY A 33 40.305 -30.707 -14.985 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.770 -31.265 -15.264 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.892 -30.948 -13.544 1.00 0.00 H new ATOM 514 N HIS A 34 40.779 -32.804 -13.127 1.00 0.00 N ATOM 515 CA HIS A 34 40.236 -34.097 -12.747 1.00 0.00 C ATOM 516 C HIS A 34 38.741 -34.141 -13.070 1.00 0.00 C ATOM 517 O HIS A 34 38.098 -33.100 -13.194 1.00 0.00 O ATOM 518 CB HIS A 34 40.534 -34.401 -11.278 1.00 0.00 C ATOM 519 CG HIS A 34 39.763 -33.541 -10.304 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.327 -32.458 -9.651 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.469 -33.615 -9.881 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.404 -31.914 -8.872 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.253 -32.632 -9.016 1.00 0.00 N ATOM 0 H HIS A 34 40.361 -32.008 -12.646 1.00 0.00 H new ATOM 0 HA HIS A 34 40.721 -34.883 -13.326 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.306 -35.449 -11.081 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.601 -34.268 -11.099 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.289 -32.134 -9.752 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.743 -34.349 -10.196 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.539 -31.053 -8.234 1.00 0.00 H new ATOM 531 N TRP A 35 38.232 -35.358 -13.198 1.00 0.00 N ATOM 532 CA TRP A 35 36.825 -35.551 -13.505 1.00 0.00 C ATOM 533 C TRP A 35 36.066 -35.680 -12.182 1.00 0.00 C ATOM 534 O TRP A 35 36.664 -35.962 -11.145 1.00 0.00 O ATOM 535 CB TRP A 35 36.625 -36.755 -14.428 1.00 0.00 C ATOM 536 CG TRP A 35 36.611 -36.402 -15.916 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.370 -35.504 -16.559 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.761 -36.981 -16.929 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.072 -35.462 -17.906 1.00 0.00 N ATOM 540 CE2 TRP A 35 36.063 -36.389 -18.138 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.770 -37.973 -16.826 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.420 -36.721 -19.336 1.00 0.00 C ATOM 543 CZ3 TRP A 35 34.136 -38.294 -18.033 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.428 -37.706 -19.258 1.00 0.00 C ATOM 0 H TRP A 35 38.768 -36.219 -13.095 1.00 0.00 H new ATOM 0 HA TRP A 35 36.429 -34.696 -14.052 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.420 -37.477 -14.244 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.685 -37.244 -14.172 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.120 -34.890 -16.083 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.512 -34.861 -18.603 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.518 -38.450 -15.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.675 -36.243 -20.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.366 -39.051 -18.010 1.00 0.00 H new ATOM 0 HH2 TRP A 35 33.892 -38.008 -20.146 1.00 0.00 H new ATOM 555 N ALA A 36 34.761 -35.466 -12.262 1.00 0.00 N ATOM 556 CA ALA A 36 33.915 -35.555 -11.085 1.00 0.00 C ATOM 557 C ALA A 36 34.031 -36.956 -10.482 1.00 0.00 C ATOM 558 O ALA A 36 34.018 -37.114 -9.262 1.00 0.00 O ATOM 559 CB ALA A 36 32.475 -35.201 -11.463 1.00 0.00 C ATOM 0 H ALA A 36 34.269 -35.231 -13.124 1.00 0.00 H new ATOM 0 HA ALA A 36 34.238 -34.842 -10.326 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.840 -35.268 -10.580 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.442 -34.186 -11.858 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.116 -35.897 -12.221 1.00 0.00 H new ATOM 565 N LYS A 37 34.143 -37.938 -11.365 1.00 0.00 N ATOM 566 CA LYS A 37 34.262 -39.321 -10.935 1.00 0.00 C ATOM 567 C LYS A 37 35.588 -39.508 -10.194 1.00 0.00 C ATOM 568 O LYS A 37 35.811 -40.541 -9.565 1.00 0.00 O ATOM 569 CB LYS A 37 34.083 -40.268 -12.123 1.00 0.00 C ATOM 570 CG LYS A 37 32.667 -40.170 -12.694 1.00 0.00 C ATOM 571 CD LYS A 37 32.445 -41.212 -13.792 1.00 0.00 C ATOM 572 CE LYS A 37 30.970 -41.283 -14.191 1.00 0.00 C ATOM 573 NZ LYS A 37 30.679 -40.316 -15.274 1.00 0.00 N ATOM 0 H LYS A 37 34.154 -37.803 -12.376 1.00 0.00 H new ATOM 0 HA LYS A 37 33.466 -39.572 -10.234 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.809 -40.025 -12.899 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.282 -41.293 -11.809 1.00 0.00 H new ATOM 0 HG2 LYS A 37 31.939 -40.316 -11.896 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.502 -39.171 -13.097 1.00 0.00 H new ATOM 0 HD2 LYS A 37 33.049 -40.961 -14.664 1.00 0.00 H new ATOM 0 HD3 LYS A 37 32.778 -42.189 -13.443 1.00 0.00 H new ATOM 0 HE2 LYS A 37 30.725 -42.292 -14.521 1.00 0.00 H new ATOM 0 HE3 LYS A 37 30.342 -41.069 -13.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 29.674 -40.377 -15.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 30.894 -39.353 -14.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 31.264 -40.538 -16.104 1.00 0.00 H new ATOM 587 N ASP A 38 36.432 -38.492 -10.292 1.00 0.00 N ATOM 588 CA ASP A 38 37.730 -38.531 -9.639 1.00 0.00 C ATOM 589 C ASP A 38 37.898 -37.281 -8.773 1.00 0.00 C ATOM 590 O ASP A 38 39.020 -36.861 -8.494 1.00 0.00 O ATOM 591 CB ASP A 38 38.863 -38.551 -10.666 1.00 0.00 C ATOM 592 CG ASP A 38 40.056 -39.436 -10.296 1.00 0.00 C ATOM 593 OD1 ASP A 38 41.151 -38.863 -10.110 1.00 0.00 O ATOM 594 OD2 ASP A 38 39.845 -40.665 -10.207 1.00 0.00 O ATOM 0 H ASP A 38 36.243 -37.636 -10.814 1.00 0.00 H new ATOM 0 HA ASP A 38 37.776 -39.437 -9.034 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.461 -38.889 -11.621 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.218 -37.531 -10.813 1.00 0.00 H new ATOM 599 N CYS A 39 36.766 -36.720 -8.372 1.00 0.00 N ATOM 600 CA CYS A 39 36.775 -35.526 -7.545 1.00 0.00 C ATOM 601 C CYS A 39 37.263 -35.914 -6.147 1.00 0.00 C ATOM 602 O CYS A 39 36.782 -36.885 -5.565 1.00 0.00 O ATOM 603 CB CYS A 39 35.399 -34.857 -7.503 1.00 0.00 C ATOM 604 SG CYS A 39 35.513 -33.245 -6.644 1.00 0.00 S ATOM 0 H CYS A 39 35.837 -37.071 -8.605 1.00 0.00 H new ATOM 0 HA CYS A 39 37.453 -34.788 -7.974 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.025 -34.713 -8.516 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.687 -35.503 -6.989 1.00 0.00 H new ATOM 0 HG CYS A 39 34.331 -32.884 -6.239 1.00 0.00 H new ATOM 609 N PRO A 40 38.237 -35.115 -5.636 1.00 0.00 N ATOM 610 CA PRO A 40 38.796 -35.364 -4.319 1.00 0.00 C ATOM 611 C PRO A 40 37.820 -34.936 -3.220 1.00 0.00 C ATOM 612 O PRO A 40 38.123 -35.060 -2.034 1.00 0.00 O ATOM 613 CB PRO A 40 40.101 -34.586 -4.290 1.00 0.00 C ATOM 614 CG PRO A 40 40.000 -33.562 -5.409 1.00 0.00 C ATOM 615 CD PRO A 40 38.831 -33.956 -6.298 1.00 0.00 C ATOM 0 HA PRO A 40 38.976 -36.423 -4.132 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.244 -34.098 -3.326 1.00 0.00 H new ATOM 0 HB3 PRO A 40 40.954 -35.248 -4.442 1.00 0.00 H new ATOM 0 HG2 PRO A 40 39.849 -32.563 -5.000 1.00 0.00 H new ATOM 0 HG3 PRO A 40 40.925 -33.534 -5.985 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.112 -33.142 -6.392 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.165 -34.203 -7.306 1.00 0.00 H new