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 164:sc= -2.72! USER MOD Set 1.2: A 29 CYS SG : rot -51:sc= -2.75! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -5.53 K(o=-12,f=-9.8) USER MOD Set 1.4: A 39 CYS SG : rot -158:sc= -0.996 USER MOD Single : A 25 GLN : amide:sc= -2.28! C(o=-2.3!,f=-3.1!) 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 34.126 -27.787 -19.145 1.00 0.00 N ATOM 333 CA ASP A 22 35.224 -28.225 -19.990 1.00 0.00 C ATOM 334 C ASP A 22 35.273 -29.753 -20.005 1.00 0.00 C ATOM 335 O ASP A 22 34.973 -30.397 -19.001 1.00 0.00 O ATOM 336 CB ASP A 22 36.565 -27.714 -19.459 1.00 0.00 C ATOM 337 CG ASP A 22 37.249 -26.662 -20.333 1.00 0.00 C ATOM 338 OD1 ASP A 22 38.221 -27.040 -21.022 1.00 0.00 O ATOM 339 OD2 ASP A 22 36.785 -25.502 -20.292 1.00 0.00 O ATOM 0 HA ASP A 22 35.057 -27.828 -20.991 1.00 0.00 H new ATOM 0 HB2 ASP A 22 36.409 -27.293 -18.466 1.00 0.00 H new ATOM 0 HB3 ASP A 22 37.240 -28.562 -19.343 1.00 0.00 H new ATOM 344 N ARG A 23 35.652 -30.290 -21.155 1.00 0.00 N ATOM 345 CA ARG A 23 35.744 -31.732 -21.314 1.00 0.00 C ATOM 346 C ARG A 23 36.767 -32.311 -20.334 1.00 0.00 C ATOM 347 O ARG A 23 36.816 -33.521 -20.126 1.00 0.00 O ATOM 348 CB ARG A 23 36.148 -32.105 -22.742 1.00 0.00 C ATOM 349 CG ARG A 23 35.755 -33.548 -23.064 1.00 0.00 C ATOM 350 CD ARG A 23 34.262 -33.776 -22.825 1.00 0.00 C ATOM 351 NE ARG A 23 33.669 -34.493 -23.976 1.00 0.00 N ATOM 352 CZ ARG A 23 32.548 -35.224 -23.909 1.00 0.00 C ATOM 353 NH1 ARG A 23 31.892 -35.340 -22.746 1.00 0.00 N ATOM 354 NH2 ARG A 23 32.083 -35.840 -25.005 1.00 0.00 N ATOM 0 H ARG A 23 35.899 -29.753 -21.986 1.00 0.00 H new ATOM 0 HA ARG A 23 34.759 -32.151 -21.106 1.00 0.00 H new ATOM 0 HB2 ARG A 23 35.668 -31.427 -23.448 1.00 0.00 H new ATOM 0 HB3 ARG A 23 37.224 -31.982 -22.863 1.00 0.00 H new ATOM 0 HG2 ARG A 23 35.999 -33.772 -24.102 1.00 0.00 H new ATOM 0 HG3 ARG A 23 36.335 -34.233 -22.445 1.00 0.00 H new ATOM 0 HD2 ARG A 23 34.115 -34.353 -21.912 1.00 0.00 H new ATOM 0 HD3 ARG A 23 33.758 -32.820 -22.683 1.00 0.00 H new ATOM 0 HE ARG A 23 34.143 -34.427 -24.877 1.00 0.00 H new ATOM 0 HH11 ARG A 23 32.246 -34.872 -21.912 1.00 0.00 H new ATOM 0 HH12 ARG A 23 31.039 -35.896 -22.695 1.00 0.00 H new ATOM 0 HH21 ARG A 23 32.583 -35.752 -25.890 1.00 0.00 H new ATOM 0 HH22 ARG A 23 31.230 -36.396 -24.954 1.00 0.00 H new ATOM 368 N ASP A 24 37.559 -31.417 -19.760 1.00 0.00 N ATOM 369 CA ASP A 24 38.578 -31.823 -18.807 1.00 0.00 C ATOM 370 C ASP A 24 38.380 -31.058 -17.497 1.00 0.00 C ATOM 371 O ASP A 24 39.349 -30.703 -16.828 1.00 0.00 O ATOM 372 CB ASP A 24 39.980 -31.507 -19.331 1.00 0.00 C ATOM 373 CG ASP A 24 40.275 -32.025 -20.741 1.00 0.00 C ATOM 374 OD1 ASP A 24 40.354 -33.265 -20.884 1.00 0.00 O ATOM 375 OD2 ASP A 24 40.415 -31.171 -21.642 1.00 0.00 O ATOM 0 H ASP A 24 37.516 -30.413 -19.937 1.00 0.00 H new ATOM 0 HA ASP A 24 38.484 -32.898 -18.652 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.121 -30.426 -19.320 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.713 -31.930 -18.644 1.00 0.00 H new ATOM 380 N GLN A 25 37.117 -30.827 -17.169 1.00 0.00 N ATOM 381 CA GLN A 25 36.779 -30.110 -15.952 1.00 0.00 C ATOM 382 C GLN A 25 36.068 -31.042 -14.967 1.00 0.00 C ATOM 383 O GLN A 25 35.847 -32.214 -15.267 1.00 0.00 O ATOM 384 CB GLN A 25 35.921 -28.881 -16.259 1.00 0.00 C ATOM 385 CG GLN A 25 36.594 -27.603 -15.752 1.00 0.00 C ATOM 386 CD GLN A 25 35.902 -26.359 -16.313 1.00 0.00 C ATOM 387 OE1 GLN A 25 36.470 -25.591 -17.073 1.00 0.00 O ATOM 388 NE2 GLN A 25 34.648 -26.204 -15.898 1.00 0.00 N ATOM 0 H GLN A 25 36.315 -31.124 -17.725 1.00 0.00 H new ATOM 0 HA GLN A 25 37.703 -29.761 -15.491 1.00 0.00 H new ATOM 0 HB2 GLN A 25 35.756 -28.808 -17.334 1.00 0.00 H new ATOM 0 HB3 GLN A 25 34.942 -28.991 -15.793 1.00 0.00 H new ATOM 0 HG2 GLN A 25 36.564 -27.580 -14.663 1.00 0.00 H new ATOM 0 HG3 GLN A 25 37.645 -27.601 -16.042 1.00 0.00 H new ATOM 0 HE21 GLN A 25 34.234 -26.885 -15.261 1.00 0.00 H new ATOM 0 HE22 GLN A 25 34.101 -25.404 -16.216 1.00 0.00 H new ATOM 397 N CYS A 26 35.730 -30.485 -13.813 1.00 0.00 N ATOM 398 CA CYS A 26 35.050 -31.251 -12.783 1.00 0.00 C ATOM 399 C CYS A 26 33.672 -30.628 -12.553 1.00 0.00 C ATOM 400 O CYS A 26 33.564 -29.431 -12.289 1.00 0.00 O ATOM 401 CB CYS A 26 35.870 -31.318 -11.494 1.00 0.00 C ATOM 402 SG CYS A 26 34.943 -32.239 -10.211 1.00 0.00 S ATOM 0 H CYS A 26 35.915 -29.512 -13.569 1.00 0.00 H new ATOM 0 HA CYS A 26 34.930 -32.283 -13.112 1.00 0.00 H new ATOM 0 HB2 CYS A 26 36.825 -31.807 -11.686 1.00 0.00 H new ATOM 0 HB3 CYS A 26 36.092 -30.311 -11.142 1.00 0.00 H new ATOM 0 HG CYS A 26 35.755 -32.596 -9.261 1.00 0.00 H new ATOM 407 N ALA A 27 32.652 -31.467 -12.660 1.00 0.00 N ATOM 408 CA ALA A 27 31.285 -31.014 -12.466 1.00 0.00 C ATOM 409 C ALA A 27 30.859 -31.294 -11.025 1.00 0.00 C ATOM 410 O ALA A 27 29.694 -31.592 -10.764 1.00 0.00 O ATOM 411 CB ALA A 27 30.372 -31.695 -13.488 1.00 0.00 C ATOM 0 H ALA A 27 32.745 -32.459 -12.879 1.00 0.00 H new ATOM 0 HA ALA A 27 31.210 -29.939 -12.628 1.00 0.00 H new ATOM 0 HB1 ALA A 27 29.346 -31.356 -13.343 1.00 0.00 H new ATOM 0 HB2 ALA A 27 30.700 -31.440 -14.496 1.00 0.00 H new ATOM 0 HB3 ALA A 27 30.419 -32.776 -13.354 1.00 0.00 H new ATOM 417 N TYR A 28 31.826 -31.188 -10.125 1.00 0.00 N ATOM 418 CA TYR A 28 31.565 -31.427 -8.715 1.00 0.00 C ATOM 419 C TYR A 28 32.061 -30.259 -7.860 1.00 0.00 C ATOM 420 O TYR A 28 31.286 -29.650 -7.125 1.00 0.00 O ATOM 421 CB TYR A 28 32.355 -32.685 -8.348 1.00 0.00 C ATOM 422 CG TYR A 28 31.845 -33.394 -7.091 1.00 0.00 C ATOM 423 CD1 TYR A 28 30.967 -34.452 -7.204 1.00 0.00 C ATOM 424 CD2 TYR A 28 32.264 -32.975 -5.844 1.00 0.00 C ATOM 425 CE1 TYR A 28 30.487 -35.120 -6.021 1.00 0.00 C ATOM 426 CE2 TYR A 28 31.785 -33.644 -4.662 1.00 0.00 C ATOM 427 CZ TYR A 28 30.920 -34.682 -4.809 1.00 0.00 C ATOM 428 OH TYR A 28 30.468 -35.313 -3.692 1.00 0.00 O ATOM 0 H TYR A 28 32.791 -30.940 -10.344 1.00 0.00 H new ATOM 0 HA TYR A 28 30.496 -31.538 -8.535 1.00 0.00 H new ATOM 0 HB2 TYR A 28 32.319 -33.382 -9.186 1.00 0.00 H new ATOM 0 HB3 TYR A 28 33.401 -32.415 -8.202 1.00 0.00 H new ATOM 0 HD1 TYR A 28 30.639 -34.780 -8.180 1.00 0.00 H new ATOM 0 HD2 TYR A 28 32.951 -32.146 -5.755 1.00 0.00 H new ATOM 0 HE1 TYR A 28 29.799 -35.949 -6.095 1.00 0.00 H new ATOM 0 HE2 TYR A 28 32.106 -33.328 -3.680 1.00 0.00 H new ATOM 0 HH TYR A 28 30.861 -34.894 -2.898 1.00 0.00 H new ATOM 438 N CYS A 29 33.350 -29.983 -7.985 1.00 0.00 N ATOM 439 CA CYS A 29 33.960 -28.899 -7.233 1.00 0.00 C ATOM 440 C CYS A 29 34.218 -27.735 -8.191 1.00 0.00 C ATOM 441 O CYS A 29 34.395 -26.597 -7.759 1.00 0.00 O ATOM 442 CB CYS A 29 35.239 -29.350 -6.525 1.00 0.00 C ATOM 443 SG CYS A 29 36.497 -29.844 -7.760 1.00 0.00 S ATOM 0 H CYS A 29 33.990 -30.491 -8.596 1.00 0.00 H new ATOM 0 HA CYS A 29 33.282 -28.575 -6.444 1.00 0.00 H new ATOM 0 HB2 CYS A 29 35.625 -28.542 -5.904 1.00 0.00 H new ATOM 0 HB3 CYS A 29 35.021 -30.186 -5.861 1.00 0.00 H new ATOM 0 HG CYS A 29 35.974 -30.689 -8.598 1.00 0.00 H new ATOM 448 N LYS A 30 34.232 -28.060 -9.476 1.00 0.00 N ATOM 449 CA LYS A 30 34.466 -27.056 -10.499 1.00 0.00 C ATOM 450 C LYS A 30 35.968 -26.949 -10.770 1.00 0.00 C ATOM 451 O LYS A 30 36.440 -25.935 -11.283 1.00 0.00 O ATOM 452 CB LYS A 30 33.816 -25.728 -10.105 1.00 0.00 C ATOM 453 CG LYS A 30 32.457 -25.957 -9.442 1.00 0.00 C ATOM 454 CD LYS A 30 31.360 -25.158 -10.146 1.00 0.00 C ATOM 455 CE LYS A 30 30.642 -26.015 -11.190 1.00 0.00 C ATOM 456 NZ LYS A 30 29.383 -25.364 -11.618 1.00 0.00 N ATOM 0 H LYS A 30 34.085 -29.005 -9.831 1.00 0.00 H new ATOM 0 HA LYS A 30 33.993 -27.350 -11.436 1.00 0.00 H new ATOM 0 HB2 LYS A 30 34.471 -25.187 -9.422 1.00 0.00 H new ATOM 0 HB3 LYS A 30 33.692 -25.103 -10.990 1.00 0.00 H new ATOM 0 HG2 LYS A 30 32.211 -27.019 -9.467 1.00 0.00 H new ATOM 0 HG3 LYS A 30 32.507 -25.666 -8.393 1.00 0.00 H new ATOM 0 HD2 LYS A 30 30.641 -24.795 -9.411 1.00 0.00 H new ATOM 0 HD3 LYS A 30 31.795 -24.282 -10.626 1.00 0.00 H new ATOM 0 HE2 LYS A 30 31.291 -26.168 -12.052 1.00 0.00 H new ATOM 0 HE3 LYS A 30 30.426 -27.000 -10.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 28.908 -25.959 -12.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 28.759 -25.241 -10.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 29.596 -24.435 -12.033 1.00 0.00 H new ATOM 470 N GLU A 31 36.678 -28.009 -10.411 1.00 0.00 N ATOM 471 CA GLU A 31 38.117 -28.047 -10.608 1.00 0.00 C ATOM 472 C GLU A 31 38.444 -28.416 -12.057 1.00 0.00 C ATOM 473 O GLU A 31 37.680 -29.125 -12.708 1.00 0.00 O ATOM 474 CB GLU A 31 38.779 -29.021 -9.632 1.00 0.00 C ATOM 475 CG GLU A 31 40.278 -29.147 -9.914 1.00 0.00 C ATOM 476 CD GLU A 31 41.013 -27.854 -9.557 1.00 0.00 C ATOM 477 OE1 GLU A 31 41.571 -27.242 -10.493 1.00 0.00 O ATOM 478 OE2 GLU A 31 41.000 -27.506 -8.356 1.00 0.00 O ATOM 0 H GLU A 31 36.283 -28.848 -9.985 1.00 0.00 H new ATOM 0 HA GLU A 31 38.518 -27.054 -10.406 1.00 0.00 H new ATOM 0 HB2 GLU A 31 38.626 -28.677 -8.609 1.00 0.00 H new ATOM 0 HB3 GLU A 31 38.307 -30.000 -9.713 1.00 0.00 H new ATOM 0 HG2 GLU A 31 40.692 -29.975 -9.339 1.00 0.00 H new ATOM 0 HG3 GLU A 31 40.435 -29.380 -10.967 1.00 0.00 H new ATOM 485 N LYS A 32 39.582 -27.918 -12.518 1.00 0.00 N ATOM 486 CA LYS A 32 40.020 -28.186 -13.877 1.00 0.00 C ATOM 487 C LYS A 32 41.232 -29.120 -13.843 1.00 0.00 C ATOM 488 O LYS A 32 42.270 -28.775 -13.281 1.00 0.00 O ATOM 489 CB LYS A 32 40.275 -26.876 -14.626 1.00 0.00 C ATOM 490 CG LYS A 32 41.516 -26.166 -14.083 1.00 0.00 C ATOM 491 CD LYS A 32 41.299 -24.652 -14.022 1.00 0.00 C ATOM 492 CE LYS A 32 41.867 -23.967 -15.266 1.00 0.00 C ATOM 493 NZ LYS A 32 43.166 -23.328 -14.959 1.00 0.00 N ATOM 0 H LYS A 32 40.214 -27.330 -11.974 1.00 0.00 H new ATOM 0 HA LYS A 32 39.237 -28.699 -14.435 1.00 0.00 H new ATOM 0 HB2 LYS A 32 40.404 -27.080 -15.689 1.00 0.00 H new ATOM 0 HB3 LYS A 32 39.407 -26.223 -14.530 1.00 0.00 H new ATOM 0 HG2 LYS A 32 41.749 -26.544 -13.088 1.00 0.00 H new ATOM 0 HG3 LYS A 32 42.374 -26.389 -14.718 1.00 0.00 H new ATOM 0 HD2 LYS A 32 40.234 -24.437 -13.938 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.777 -24.248 -13.130 1.00 0.00 H new ATOM 0 HE2 LYS A 32 41.994 -24.698 -16.064 1.00 0.00 H new ATOM 0 HE3 LYS A 32 41.163 -23.218 -15.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 43.537 -22.868 -15.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 43.035 -22.616 -14.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 43.840 -24.050 -14.634 1.00 0.00 H new ATOM 507 N GLY A 33 41.058 -30.284 -14.452 1.00 0.00 N ATOM 508 CA GLY A 33 42.123 -31.270 -14.499 1.00 0.00 C ATOM 509 C GLY A 33 41.585 -32.673 -14.208 1.00 0.00 C ATOM 510 O GLY A 33 41.816 -33.602 -14.979 1.00 0.00 O ATOM 0 H GLY A 33 40.195 -30.566 -14.917 1.00 0.00 H new ATOM 0 HA2 GLY A 33 42.595 -31.254 -15.481 1.00 0.00 H new ATOM 0 HA3 GLY A 33 42.893 -31.014 -13.771 1.00 0.00 H new ATOM 514 N HIS A 34 40.879 -32.782 -13.092 1.00 0.00 N ATOM 515 CA HIS A 34 40.306 -34.055 -12.690 1.00 0.00 C ATOM 516 C HIS A 34 38.810 -34.068 -13.007 1.00 0.00 C ATOM 517 O HIS A 34 38.184 -33.014 -13.111 1.00 0.00 O ATOM 518 CB HIS A 34 40.603 -34.343 -11.217 1.00 0.00 C ATOM 519 CG HIS A 34 39.794 -33.508 -10.253 1.00 0.00 C ATOM 520 ND1 HIS A 34 40.359 -32.531 -9.451 1.00 0.00 N ATOM 521 CD2 HIS A 34 38.460 -33.512 -9.972 1.00 0.00 C ATOM 522 CE1 HIS A 34 39.398 -31.980 -8.725 1.00 0.00 C ATOM 523 NE2 HIS A 34 38.222 -32.591 -9.047 1.00 0.00 N ATOM 0 H HIS A 34 40.691 -32.009 -12.454 1.00 0.00 H new ATOM 0 HA HIS A 34 40.769 -34.862 -13.258 1.00 0.00 H new ATOM 0 HB2 HIS A 34 40.412 -35.397 -11.018 1.00 0.00 H new ATOM 0 HB3 HIS A 34 41.663 -34.171 -11.030 1.00 0.00 H new ATOM 0 HD1 HIS A 34 41.347 -32.279 -9.424 1.00 0.00 H new ATOM 0 HD2 HIS A 34 37.721 -34.156 -10.426 1.00 0.00 H new ATOM 0 HE1 HIS A 34 39.524 -31.186 -8.004 1.00 0.00 H new ATOM 531 N TRP A 35 38.279 -35.272 -13.153 1.00 0.00 N ATOM 532 CA TRP A 35 36.867 -35.436 -13.456 1.00 0.00 C ATOM 533 C TRP A 35 36.113 -35.584 -12.133 1.00 0.00 C ATOM 534 O TRP A 35 36.706 -35.927 -11.111 1.00 0.00 O ATOM 535 CB TRP A 35 36.644 -36.615 -14.406 1.00 0.00 C ATOM 536 CG TRP A 35 36.614 -36.225 -15.886 1.00 0.00 C ATOM 537 CD1 TRP A 35 37.404 -35.352 -16.524 1.00 0.00 C ATOM 538 CD2 TRP A 35 35.712 -36.734 -16.891 1.00 0.00 C ATOM 539 NE1 TRP A 35 37.079 -35.261 -17.862 1.00 0.00 N ATOM 540 CE2 TRP A 35 36.017 -36.128 -18.092 1.00 0.00 C ATOM 541 CE3 TRP A 35 34.673 -37.676 -16.787 1.00 0.00 C ATOM 542 CZ2 TRP A 35 35.329 -36.397 -19.282 1.00 0.00 C ATOM 543 CZ3 TRP A 35 33.996 -37.933 -17.986 1.00 0.00 C ATOM 544 CH2 TRP A 35 34.290 -37.331 -19.203 1.00 0.00 C ATOM 0 H TRP A 35 38.801 -36.144 -13.067 1.00 0.00 H new ATOM 0 HA TRP A 35 36.481 -34.562 -13.980 1.00 0.00 H new ATOM 0 HB2 TRP A 35 37.435 -37.349 -14.250 1.00 0.00 H new ATOM 0 HB3 TRP A 35 35.703 -37.102 -14.150 1.00 0.00 H new ATOM 0 HD1 TRP A 35 38.196 -34.790 -16.051 1.00 0.00 H new ATOM 0 HE1 TRP A 35 37.534 -34.667 -18.555 1.00 0.00 H new ATOM 0 HE3 TRP A 35 34.418 -38.162 -15.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 35.587 -35.910 -20.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 33.188 -38.650 -17.963 1.00 0.00 H new ATOM 0 HH2 TRP A 35 33.719 -37.583 -20.084 1.00 0.00 H new ATOM 555 N ALA A 36 34.817 -35.319 -12.195 1.00 0.00 N ATOM 556 CA ALA A 36 33.976 -35.418 -11.014 1.00 0.00 C ATOM 557 C ALA A 36 34.031 -36.848 -10.472 1.00 0.00 C ATOM 558 O ALA A 36 33.988 -37.059 -9.261 1.00 0.00 O ATOM 559 CB ALA A 36 32.551 -34.982 -11.364 1.00 0.00 C ATOM 0 H ALA A 36 34.328 -35.036 -13.044 1.00 0.00 H new ATOM 0 HA ALA A 36 34.337 -34.754 -10.229 1.00 0.00 H new ATOM 0 HB1 ALA A 36 31.920 -35.056 -10.478 1.00 0.00 H new ATOM 0 HB2 ALA A 36 32.562 -33.951 -11.716 1.00 0.00 H new ATOM 0 HB3 ALA A 36 32.155 -35.628 -12.147 1.00 0.00 H new ATOM 565 N LYS A 37 34.125 -37.793 -11.395 1.00 0.00 N ATOM 566 CA LYS A 37 34.187 -39.197 -11.025 1.00 0.00 C ATOM 567 C LYS A 37 35.508 -39.473 -10.304 1.00 0.00 C ATOM 568 O LYS A 37 35.699 -40.550 -9.742 1.00 0.00 O ATOM 569 CB LYS A 37 33.958 -40.085 -12.251 1.00 0.00 C ATOM 570 CG LYS A 37 32.493 -40.044 -12.690 1.00 0.00 C ATOM 571 CD LYS A 37 32.364 -40.301 -14.193 1.00 0.00 C ATOM 572 CE LYS A 37 31.133 -41.156 -14.500 1.00 0.00 C ATOM 573 NZ LYS A 37 30.009 -40.304 -14.949 1.00 0.00 N ATOM 0 H LYS A 37 34.160 -37.614 -12.399 1.00 0.00 H new ATOM 0 HA LYS A 37 33.386 -39.443 -10.328 1.00 0.00 H new ATOM 0 HB2 LYS A 37 34.596 -39.753 -13.070 1.00 0.00 H new ATOM 0 HB3 LYS A 37 34.244 -41.111 -12.020 1.00 0.00 H new ATOM 0 HG2 LYS A 37 31.923 -40.793 -12.139 1.00 0.00 H new ATOM 0 HG3 LYS A 37 32.063 -39.073 -12.445 1.00 0.00 H new ATOM 0 HD2 LYS A 37 32.293 -39.351 -14.723 1.00 0.00 H new ATOM 0 HD3 LYS A 37 33.260 -40.803 -14.558 1.00 0.00 H new ATOM 0 HE2 LYS A 37 31.374 -41.887 -15.272 1.00 0.00 H new ATOM 0 HE3 LYS A 37 30.841 -41.715 -13.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 29.182 -40.900 -15.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 29.769 -39.623 -14.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 30.286 -39.789 -15.809 1.00 0.00 H new ATOM 587 N ASP A 38 36.385 -38.480 -10.346 1.00 0.00 N ATOM 588 CA ASP A 38 37.683 -38.603 -9.703 1.00 0.00 C ATOM 589 C ASP A 38 37.919 -37.387 -8.806 1.00 0.00 C ATOM 590 O ASP A 38 39.063 -37.037 -8.515 1.00 0.00 O ATOM 591 CB ASP A 38 38.807 -38.651 -10.740 1.00 0.00 C ATOM 592 CG ASP A 38 39.879 -39.712 -10.483 1.00 0.00 C ATOM 593 OD1 ASP A 38 39.698 -40.837 -10.996 1.00 0.00 O ATOM 594 OD2 ASP A 38 40.855 -39.374 -9.778 1.00 0.00 O ATOM 0 H ASP A 38 36.223 -37.588 -10.814 1.00 0.00 H new ATOM 0 HA ASP A 38 37.687 -39.526 -9.123 1.00 0.00 H new ATOM 0 HB2 ASP A 38 38.368 -38.830 -11.721 1.00 0.00 H new ATOM 0 HB3 ASP A 38 39.287 -37.673 -10.779 1.00 0.00 H new ATOM 599 N CYS A 39 36.819 -36.775 -8.390 1.00 0.00 N ATOM 600 CA CYS A 39 36.893 -35.606 -7.531 1.00 0.00 C ATOM 601 C CYS A 39 37.351 -36.058 -6.142 1.00 0.00 C ATOM 602 O CYS A 39 36.822 -37.024 -5.594 1.00 0.00 O ATOM 603 CB CYS A 39 35.558 -34.860 -7.476 1.00 0.00 C ATOM 604 SG CYS A 39 35.765 -33.271 -6.591 1.00 0.00 S ATOM 0 H CYS A 39 35.872 -37.067 -8.632 1.00 0.00 H new ATOM 0 HA CYS A 39 37.615 -34.898 -7.938 1.00 0.00 H new ATOM 0 HB2 CYS A 39 35.192 -34.678 -8.486 1.00 0.00 H new ATOM 0 HB3 CYS A 39 34.810 -35.472 -6.971 1.00 0.00 H new ATOM 0 HG CYS A 39 34.612 -32.869 -6.146 1.00 0.00 H new ATOM 609 N PRO A 40 38.355 -35.318 -5.601 1.00 0.00 N ATOM 610 CA PRO A 40 38.890 -35.633 -4.287 1.00 0.00 C ATOM 611 C PRO A 40 37.926 -35.196 -3.183 1.00 0.00 C ATOM 612 O PRO A 40 38.213 -35.369 -1.999 1.00 0.00 O ATOM 613 CB PRO A 40 40.229 -34.915 -4.225 1.00 0.00 C ATOM 614 CG PRO A 40 40.183 -33.853 -5.312 1.00 0.00 C ATOM 615 CD PRO A 40 39.005 -34.168 -6.221 1.00 0.00 C ATOM 0 HA PRO A 40 39.020 -36.704 -4.131 1.00 0.00 H new ATOM 0 HB2 PRO A 40 40.386 -34.464 -3.245 1.00 0.00 H new ATOM 0 HB3 PRO A 40 41.053 -35.609 -4.392 1.00 0.00 H new ATOM 0 HG2 PRO A 40 40.072 -32.862 -4.873 1.00 0.00 H new ATOM 0 HG3 PRO A 40 41.113 -33.848 -5.880 1.00 0.00 H new ATOM 0 HD2 PRO A 40 38.324 -33.320 -6.294 1.00 0.00 H new ATOM 0 HD3 PRO A 40 39.337 -34.399 -7.233 1.00 0.00 H new