USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 259 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 35 LYS NZ :NH3+ 180:sc= 0.632 (180deg=-0.041) USER MOD Set 1.2: A 52 SER OG : rot -92:sc= 0.648 USER MOD Set 2.1: A 46 CYS SG : rot -121:sc= -0.311 USER MOD Set 2.2: A 49 CYS SG : rot 58:sc= -2.3! USER MOD Set 2.3: A 62 HIS : no HD1:sc= -0.565 K(o=-6.6,f=-23!) USER MOD Set 2.4: A 66 HIS : no HD1:sc= -3.45! C(o=-6.6!,f=-20!) USER MOD Set 3.1: A 45 HIS : no HD1:sc= 0.0876 K(o=0.088,f=-0.82) USER MOD Set 3.2: A 47 ASN : amide:sc= 0 K(o=0.088,f=-0.55) USER MOD Single : A 32 MET CE :methyl 171:sc= 0 (180deg=-0.127) USER MOD Single : A 34 HIS : no HD1:sc= -0.709 K(o=-0.71,f=-0.0052) USER MOD Single : A 37 SER OG : rot 70:sc= 0.814 USER MOD Single : A 48 GLN : amide:sc= -0.19 X(o=-0.19,f=-0.19) USER MOD Single : A 54 THR OG1 : rot -35:sc= 0.544 USER MOD Single : A 55 GLN : amide:sc= -0.316 X(o=-0.32,f=-0.59) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -0.155 K(o=-0.15,f=-1.5) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -6.664 -4.166 -2.357 1.00 42.12 N ATOM 435 CA VAL A 30 -7.528 -3.420 -3.289 1.00 40.13 C ATOM 436 C VAL A 30 -7.014 -3.550 -4.738 1.00 72.33 C ATOM 437 O VAL A 30 -7.796 -3.484 -5.687 1.00 63.31 O ATOM 438 CB VAL A 30 -7.646 -1.899 -2.879 1.00 23.14 C ATOM 439 CG1 VAL A 30 -8.188 -1.758 -1.434 1.00 2.43 C ATOM 440 CG2 VAL A 30 -6.307 -1.136 -3.048 1.00 44.15 C ATOM 0 HA VAL A 30 -8.524 -3.859 -3.233 1.00 40.13 H new ATOM 0 HB VAL A 30 -8.360 -1.439 -3.562 1.00 23.14 H new ATOM 0 HG11 VAL A 30 -8.261 -0.702 -1.174 1.00 2.43 H new ATOM 0 HG12 VAL A 30 -9.175 -2.216 -1.369 1.00 2.43 H new ATOM 0 HG13 VAL A 30 -7.510 -2.256 -0.741 1.00 2.43 H new ATOM 0 HG21 VAL A 30 -6.442 -0.095 -2.753 1.00 44.15 H new ATOM 0 HG22 VAL A 30 -5.544 -1.596 -2.419 1.00 44.15 H new ATOM 0 HG23 VAL A 30 -5.992 -1.180 -4.091 1.00 44.15 H new ATOM 450 N LEU A 31 -5.691 -3.764 -4.877 1.00 64.42 N ATOM 451 CA LEU A 31 -5.007 -3.848 -6.179 1.00 42.34 C ATOM 452 C LEU A 31 -5.481 -5.079 -6.976 1.00 22.31 C ATOM 453 O LEU A 31 -5.765 -4.981 -8.174 1.00 54.31 O ATOM 454 CB LEU A 31 -3.469 -3.892 -5.955 1.00 71.44 C ATOM 455 CG LEU A 31 -2.855 -2.673 -5.196 1.00 24.13 C ATOM 456 CD1 LEU A 31 -1.330 -2.832 -5.015 1.00 15.40 C ATOM 457 CD2 LEU A 31 -3.205 -1.339 -5.892 1.00 64.15 C ATOM 0 H LEU A 31 -5.064 -3.884 -4.082 1.00 64.42 H new ATOM 0 HA LEU A 31 -5.257 -2.964 -6.766 1.00 42.34 H new ATOM 0 HB2 LEU A 31 -3.228 -4.799 -5.401 1.00 71.44 H new ATOM 0 HB3 LEU A 31 -2.982 -3.973 -6.927 1.00 71.44 H new ATOM 0 HG LEU A 31 -3.302 -2.649 -4.202 1.00 24.13 H new ATOM 0 HD11 LEU A 31 -0.935 -1.967 -4.483 1.00 15.40 H new ATOM 0 HD12 LEU A 31 -1.124 -3.736 -4.441 1.00 15.40 H new ATOM 0 HD13 LEU A 31 -0.853 -2.906 -5.992 1.00 15.40 H new ATOM 0 HD21 LEU A 31 -2.762 -0.512 -5.337 1.00 64.15 H new ATOM 0 HD22 LEU A 31 -2.813 -1.345 -6.909 1.00 64.15 H new ATOM 0 HD23 LEU A 31 -4.288 -1.217 -5.922 1.00 64.15 H new ATOM 469 N MET A 32 -5.587 -6.228 -6.272 1.00 50.21 N ATOM 470 CA MET A 32 -5.959 -7.517 -6.876 1.00 72.43 C ATOM 471 C MET A 32 -7.442 -7.533 -7.288 1.00 14.10 C ATOM 472 O MET A 32 -7.771 -7.961 -8.402 1.00 70.23 O ATOM 473 CB MET A 32 -5.654 -8.678 -5.888 1.00 63.30 C ATOM 474 CG MET A 32 -6.036 -10.079 -6.403 1.00 14.15 C ATOM 475 SD MET A 32 -5.228 -10.516 -7.964 1.00 33.21 S ATOM 476 CE MET A 32 -3.498 -10.575 -7.488 1.00 2.21 C ATOM 0 H MET A 32 -5.416 -6.283 -5.268 1.00 50.21 H new ATOM 0 HA MET A 32 -5.363 -7.655 -7.778 1.00 72.43 H new ATOM 0 HB2 MET A 32 -4.589 -8.669 -5.656 1.00 63.30 H new ATOM 0 HB3 MET A 32 -6.185 -8.492 -4.955 1.00 63.30 H new ATOM 0 HG2 MET A 32 -5.775 -10.820 -5.647 1.00 14.15 H new ATOM 0 HG3 MET A 32 -7.117 -10.127 -6.536 1.00 14.15 H new ATOM 0 HE1 MET A 32 -2.909 -10.986 -8.308 1.00 2.21 H new ATOM 0 HE2 MET A 32 -3.149 -9.568 -7.260 1.00 2.21 H new ATOM 0 HE3 MET A 32 -3.384 -11.207 -6.607 1.00 2.21 H new ATOM 486 N VAL A 33 -8.330 -7.046 -6.394 1.00 52.22 N ATOM 487 CA VAL A 33 -9.794 -7.080 -6.625 1.00 15.54 C ATOM 488 C VAL A 33 -10.224 -6.072 -7.723 1.00 35.53 C ATOM 489 O VAL A 33 -11.135 -6.363 -8.509 1.00 64.34 O ATOM 490 CB VAL A 33 -10.609 -6.856 -5.288 1.00 41.14 C ATOM 491 CG1 VAL A 33 -10.298 -5.498 -4.628 1.00 33.54 C ATOM 492 CG2 VAL A 33 -12.129 -7.027 -5.513 1.00 61.25 C ATOM 0 H VAL A 33 -8.060 -6.624 -5.505 1.00 52.22 H new ATOM 0 HA VAL A 33 -10.034 -8.080 -6.985 1.00 15.54 H new ATOM 0 HB VAL A 33 -10.281 -7.631 -4.595 1.00 41.14 H new ATOM 0 HG11 VAL A 33 -10.884 -5.395 -3.714 1.00 33.54 H new ATOM 0 HG12 VAL A 33 -9.236 -5.445 -4.387 1.00 33.54 H new ATOM 0 HG13 VAL A 33 -10.554 -4.692 -5.316 1.00 33.54 H new ATOM 0 HG21 VAL A 33 -12.656 -6.866 -4.573 1.00 61.25 H new ATOM 0 HG22 VAL A 33 -12.472 -6.301 -6.250 1.00 61.25 H new ATOM 0 HG23 VAL A 33 -12.332 -8.035 -5.875 1.00 61.25 H new ATOM 502 N HIS A 34 -9.547 -4.907 -7.789 1.00 14.44 N ATOM 503 CA HIS A 34 -9.812 -3.895 -8.841 1.00 12.44 C ATOM 504 C HIS A 34 -9.355 -4.408 -10.216 1.00 12.24 C ATOM 505 O HIS A 34 -10.044 -4.189 -11.215 1.00 63.23 O ATOM 506 CB HIS A 34 -9.150 -2.527 -8.500 1.00 44.21 C ATOM 507 CG HIS A 34 -9.930 -1.681 -7.524 1.00 21.41 C ATOM 508 ND1 HIS A 34 -10.288 -0.375 -7.782 1.00 64.14 N ATOM 509 CD2 HIS A 34 -10.430 -1.959 -6.296 1.00 41.03 C ATOM 510 CE1 HIS A 34 -10.973 0.101 -6.763 1.00 31.02 C ATOM 511 NE2 HIS A 34 -11.077 -0.839 -5.850 1.00 0.32 N ATOM 0 H HIS A 34 -8.815 -4.641 -7.130 1.00 14.44 H new ATOM 0 HA HIS A 34 -10.889 -3.731 -8.881 1.00 12.44 H new ATOM 0 HB2 HIS A 34 -8.157 -2.710 -8.090 1.00 44.21 H new ATOM 0 HB3 HIS A 34 -9.014 -1.963 -9.423 1.00 44.21 H new ATOM 0 HD2 HIS A 34 -10.335 -2.895 -5.765 1.00 41.03 H new ATOM 0 HE1 HIS A 34 -11.381 1.098 -6.690 1.00 31.02 H new ATOM 0 HE2 HIS A 34 -11.560 -0.748 -4.956 1.00 0.32 H new ATOM 520 N LYS A 35 -8.197 -5.108 -10.244 1.00 32.30 N ATOM 521 CA LYS A 35 -7.694 -5.782 -11.458 1.00 70.45 C ATOM 522 C LYS A 35 -8.701 -6.863 -11.902 1.00 33.32 C ATOM 523 O LYS A 35 -9.005 -6.981 -13.093 1.00 63.32 O ATOM 524 CB LYS A 35 -6.270 -6.388 -11.188 1.00 12.20 C ATOM 525 CG LYS A 35 -5.542 -7.031 -12.413 1.00 45.05 C ATOM 526 CD LYS A 35 -6.022 -8.474 -12.760 1.00 44.12 C ATOM 527 CE LYS A 35 -5.298 -9.078 -13.970 1.00 34.23 C ATOM 528 NZ LYS A 35 -3.849 -9.280 -13.700 1.00 43.12 N ATOM 0 H LYS A 35 -7.591 -5.219 -9.431 1.00 32.30 H new ATOM 0 HA LYS A 35 -7.594 -5.059 -12.268 1.00 70.45 H new ATOM 0 HB2 LYS A 35 -5.633 -5.599 -10.789 1.00 12.20 H new ATOM 0 HB3 LYS A 35 -6.364 -7.146 -10.410 1.00 12.20 H new ATOM 0 HG2 LYS A 35 -5.689 -6.393 -13.284 1.00 45.05 H new ATOM 0 HG3 LYS A 35 -4.471 -7.055 -12.212 1.00 45.05 H new ATOM 0 HD2 LYS A 35 -5.869 -9.119 -11.894 1.00 44.12 H new ATOM 0 HD3 LYS A 35 -7.094 -8.455 -12.958 1.00 44.12 H new ATOM 0 HE2 LYS A 35 -5.756 -10.032 -14.229 1.00 34.23 H new ATOM 0 HE3 LYS A 35 -5.420 -8.422 -14.832 1.00 34.23 H new ATOM 0 HZ1 LYS A 35 -3.393 -9.690 -14.540 1.00 43.12 H new ATOM 0 HZ2 LYS A 35 -3.407 -8.366 -13.477 1.00 43.12 H new ATOM 0 HZ3 LYS A 35 -3.733 -9.926 -12.894 1.00 43.12 H new ATOM 542 N ARG A 36 -9.213 -7.618 -10.909 1.00 45.14 N ATOM 543 CA ARG A 36 -10.139 -8.744 -11.123 1.00 30.02 C ATOM 544 C ARG A 36 -11.439 -8.256 -11.793 1.00 62.51 C ATOM 545 O ARG A 36 -11.975 -8.919 -12.688 1.00 55.50 O ATOM 546 CB ARG A 36 -10.462 -9.430 -9.762 1.00 51.15 C ATOM 547 CG ARG A 36 -11.164 -10.805 -9.870 1.00 61.44 C ATOM 548 CD ARG A 36 -10.211 -11.900 -10.376 1.00 62.11 C ATOM 549 NE ARG A 36 -9.074 -12.104 -9.452 1.00 41.04 N ATOM 550 CZ ARG A 36 -7.942 -12.761 -9.745 1.00 5.34 C ATOM 551 NH1 ARG A 36 -7.758 -13.304 -10.939 1.00 4.21 N ATOM 552 NH2 ARG A 36 -6.988 -12.872 -8.838 1.00 75.42 N ATOM 0 H ARG A 36 -8.992 -7.460 -9.926 1.00 45.14 H new ATOM 0 HA ARG A 36 -9.662 -9.468 -11.784 1.00 30.02 H new ATOM 0 HB2 ARG A 36 -9.532 -9.557 -9.207 1.00 51.15 H new ATOM 0 HB3 ARG A 36 -11.094 -8.762 -9.177 1.00 51.15 H new ATOM 0 HG2 ARG A 36 -11.557 -11.089 -8.894 1.00 61.44 H new ATOM 0 HG3 ARG A 36 -12.016 -10.725 -10.545 1.00 61.44 H new ATOM 0 HD2 ARG A 36 -10.759 -12.835 -10.491 1.00 62.11 H new ATOM 0 HD3 ARG A 36 -9.835 -11.628 -11.362 1.00 62.11 H new ATOM 0 HE ARG A 36 -9.158 -11.712 -8.514 1.00 41.04 H new ATOM 0 HH11 ARG A 36 -8.483 -13.226 -11.652 1.00 4.21 H new ATOM 0 HH12 ARG A 36 -6.891 -13.800 -11.145 1.00 4.21 H new ATOM 0 HH21 ARG A 36 -7.112 -12.458 -7.914 1.00 75.42 H new ATOM 0 HH22 ARG A 36 -6.127 -13.372 -9.062 1.00 75.42 H new ATOM 566 N SER A 37 -11.906 -7.070 -11.348 1.00 41.24 N ATOM 567 CA SER A 37 -13.093 -6.402 -11.902 1.00 1.33 C ATOM 568 C SER A 37 -12.853 -5.963 -13.361 1.00 21.22 C ATOM 569 O SER A 37 -13.771 -5.997 -14.184 1.00 61.51 O ATOM 570 CB SER A 37 -13.451 -5.178 -11.033 1.00 74.34 C ATOM 571 OG SER A 37 -13.639 -5.553 -9.681 1.00 72.40 O ATOM 0 H SER A 37 -11.464 -6.550 -10.590 1.00 41.24 H new ATOM 0 HA SER A 37 -13.922 -7.109 -11.895 1.00 1.33 H new ATOM 0 HB2 SER A 37 -12.657 -4.435 -11.101 1.00 74.34 H new ATOM 0 HB3 SER A 37 -14.359 -4.710 -11.414 1.00 74.34 H new ATOM 0 HG SER A 37 -12.778 -5.812 -9.291 1.00 72.40 H new ATOM 669 N PHE A 44 -6.274 -12.620 -20.307 1.00 51.50 N ATOM 670 CA PHE A 44 -5.507 -12.695 -21.561 1.00 43.15 C ATOM 671 C PHE A 44 -4.003 -12.492 -21.288 1.00 3.14 C ATOM 672 O PHE A 44 -3.458 -11.418 -21.500 1.00 53.24 O ATOM 673 CB PHE A 44 -6.055 -11.670 -22.612 1.00 62.32 C ATOM 674 CG PHE A 44 -7.407 -12.073 -23.196 1.00 60.22 C ATOM 675 CD1 PHE A 44 -7.479 -12.989 -24.245 1.00 2.13 C ATOM 676 CD2 PHE A 44 -8.596 -11.572 -22.671 1.00 43.13 C ATOM 677 CE1 PHE A 44 -8.702 -13.387 -24.754 1.00 2.51 C ATOM 678 CE2 PHE A 44 -9.814 -11.975 -23.173 1.00 2.52 C ATOM 679 CZ PHE A 44 -9.870 -12.882 -24.214 1.00 71.21 C ATOM 0 HA PHE A 44 -5.631 -13.690 -21.987 1.00 43.15 H new ATOM 0 HB2 PHE A 44 -6.147 -10.691 -22.142 1.00 62.32 H new ATOM 0 HB3 PHE A 44 -5.332 -11.568 -23.422 1.00 62.32 H new ATOM 0 HD1 PHE A 44 -6.569 -13.392 -24.665 1.00 2.13 H new ATOM 0 HD2 PHE A 44 -8.563 -10.859 -21.861 1.00 43.13 H new ATOM 0 HE1 PHE A 44 -8.744 -14.091 -25.572 1.00 2.51 H new ATOM 0 HE2 PHE A 44 -10.727 -11.581 -22.752 1.00 2.52 H new ATOM 0 HZ PHE A 44 -10.826 -13.196 -24.606 1.00 71.21 H new ATOM 689 N HIS A 45 -3.346 -13.560 -20.811 1.00 31.02 N ATOM 690 CA HIS A 45 -1.944 -13.514 -20.401 1.00 73.22 C ATOM 691 C HIS A 45 -1.047 -13.885 -21.589 1.00 44.35 C ATOM 692 O HIS A 45 -1.295 -14.876 -22.289 1.00 24.44 O ATOM 693 CB HIS A 45 -1.701 -14.456 -19.189 1.00 64.21 C ATOM 694 CG HIS A 45 -1.969 -15.924 -19.449 1.00 70.54 C ATOM 695 ND1 HIS A 45 -3.234 -16.466 -19.489 1.00 42.10 N ATOM 696 CD2 HIS A 45 -1.121 -16.951 -19.692 1.00 75.01 C ATOM 697 CE1 HIS A 45 -3.146 -17.756 -19.745 1.00 42.54 C ATOM 698 NE2 HIS A 45 -1.878 -18.069 -19.872 1.00 21.01 N ATOM 0 H HIS A 45 -3.777 -14.478 -20.701 1.00 31.02 H new ATOM 0 HA HIS A 45 -1.693 -12.502 -20.084 1.00 73.22 H new ATOM 0 HB2 HIS A 45 -0.667 -14.344 -18.864 1.00 64.21 H new ATOM 0 HB3 HIS A 45 -2.332 -14.129 -18.363 1.00 64.21 H new ATOM 0 HD2 HIS A 45 -0.043 -16.894 -19.735 1.00 75.01 H new ATOM 0 HE1 HIS A 45 -3.977 -18.440 -19.835 1.00 42.54 H new ATOM 0 HE2 HIS A 45 -1.517 -19.001 -20.073 1.00 21.01 H new ATOM 707 N CYS A 46 -0.038 -13.046 -21.838 1.00 4.24 N ATOM 708 CA CYS A 46 0.979 -13.299 -22.845 1.00 71.02 C ATOM 709 C CYS A 46 1.896 -14.440 -22.382 1.00 13.53 C ATOM 710 O CYS A 46 2.668 -14.283 -21.430 1.00 10.14 O ATOM 711 CB CYS A 46 1.780 -12.026 -23.118 1.00 43.32 C ATOM 712 SG CYS A 46 3.000 -12.212 -24.454 1.00 44.15 S ATOM 0 H CYS A 46 0.091 -12.166 -21.338 1.00 4.24 H new ATOM 0 HA CYS A 46 0.498 -13.600 -23.776 1.00 71.02 H new ATOM 0 HB2 CYS A 46 1.092 -11.221 -23.374 1.00 43.32 H new ATOM 0 HB3 CYS A 46 2.295 -11.727 -22.205 1.00 43.32 H new ATOM 0 HG CYS A 46 4.189 -11.953 -23.995 1.00 44.15 H new ATOM 717 N ASN A 47 1.775 -15.600 -23.056 1.00 2.02 N ATOM 718 CA ASN A 47 2.575 -16.815 -22.762 1.00 52.15 C ATOM 719 C ASN A 47 4.080 -16.570 -22.992 1.00 33.43 C ATOM 720 O ASN A 47 4.925 -17.225 -22.370 1.00 43.32 O ATOM 721 CB ASN A 47 2.062 -17.998 -23.628 1.00 43.22 C ATOM 722 CG ASN A 47 0.599 -18.385 -23.330 1.00 13.14 C ATOM 723 OD1 ASN A 47 0.127 -18.318 -22.195 1.00 12.22 O ATOM 724 ND2 ASN A 47 -0.128 -18.782 -24.359 1.00 60.01 N ATOM 0 H ASN A 47 1.117 -15.726 -23.825 1.00 2.02 H new ATOM 0 HA ASN A 47 2.451 -17.066 -21.709 1.00 52.15 H new ATOM 0 HB2 ASN A 47 2.153 -17.734 -24.682 1.00 43.22 H new ATOM 0 HB3 ASN A 47 2.701 -18.865 -23.461 1.00 43.22 H new ATOM 0 HD21 ASN A 47 -1.105 -19.042 -24.223 1.00 60.01 H new ATOM 0 HD22 ASN A 47 0.288 -18.829 -25.289 1.00 60.01 H new ATOM 731 N GLN A 48 4.393 -15.612 -23.887 1.00 54.01 N ATOM 732 CA GLN A 48 5.753 -15.140 -24.131 1.00 50.11 C ATOM 733 C GLN A 48 5.848 -13.708 -23.592 1.00 4.44 C ATOM 734 O GLN A 48 5.752 -12.753 -24.376 1.00 23.12 O ATOM 735 CB GLN A 48 6.080 -15.241 -25.671 1.00 61.31 C ATOM 736 CG GLN A 48 7.579 -15.251 -26.074 1.00 24.03 C ATOM 737 CD GLN A 48 8.346 -13.985 -25.684 1.00 44.01 C ATOM 738 OE1 GLN A 48 8.404 -13.012 -26.438 1.00 51.40 O ATOM 739 NE2 GLN A 48 8.946 -13.993 -24.505 1.00 42.41 N ATOM 0 H GLN A 48 3.693 -15.144 -24.463 1.00 54.01 H new ATOM 0 HA GLN A 48 6.495 -15.753 -23.619 1.00 50.11 H new ATOM 0 HB2 GLN A 48 5.620 -16.151 -26.056 1.00 61.31 H new ATOM 0 HB3 GLN A 48 5.599 -14.403 -26.175 1.00 61.31 H new ATOM 0 HG2 GLN A 48 8.062 -16.111 -25.610 1.00 24.03 H new ATOM 0 HG3 GLN A 48 7.652 -15.388 -27.153 1.00 24.03 H new ATOM 0 HE21 GLN A 48 8.879 -14.814 -23.904 1.00 42.41 H new ATOM 0 HE22 GLN A 48 9.476 -13.178 -24.197 1.00 42.41 H new ATOM 748 N CYS A 49 5.883 -13.588 -22.246 1.00 50.30 N ATOM 749 CA CYS A 49 6.109 -12.313 -21.483 1.00 22.20 C ATOM 750 C CYS A 49 5.920 -12.567 -19.978 1.00 21.50 C ATOM 751 O CYS A 49 6.719 -12.098 -19.158 1.00 51.14 O ATOM 752 CB CYS A 49 5.169 -11.142 -21.888 1.00 4.33 C ATOM 753 SG CYS A 49 5.658 -10.228 -23.385 1.00 55.31 S ATOM 0 H CYS A 49 5.752 -14.391 -21.631 1.00 50.30 H new ATOM 0 HA CYS A 49 7.127 -12.011 -21.727 1.00 22.20 H new ATOM 0 HB2 CYS A 49 4.165 -11.540 -22.038 1.00 4.33 H new ATOM 0 HB3 CYS A 49 5.113 -10.440 -21.056 1.00 4.33 H new ATOM 0 HG CYS A 49 5.741 -11.051 -24.388 1.00 55.31 H new ATOM 758 N GLY A 50 4.840 -13.299 -19.642 1.00 12.44 N ATOM 759 CA GLY A 50 4.324 -13.345 -18.266 1.00 54.44 C ATOM 760 C GLY A 50 3.563 -12.069 -17.921 1.00 11.24 C ATOM 761 O GLY A 50 3.406 -11.718 -16.747 1.00 71.41 O ATOM 0 H GLY A 50 4.311 -13.865 -20.306 1.00 12.44 H new ATOM 0 HA2 GLY A 50 3.667 -14.207 -18.150 1.00 54.44 H new ATOM 0 HA3 GLY A 50 5.151 -13.479 -17.569 1.00 54.44 H new ATOM 765 N ALA A 51 3.081 -11.387 -18.977 1.00 35.25 N ATOM 766 CA ALA A 51 2.356 -10.110 -18.867 1.00 63.53 C ATOM 767 C ALA A 51 0.852 -10.365 -18.923 1.00 45.03 C ATOM 768 O ALA A 51 0.401 -11.247 -19.655 1.00 62.15 O ATOM 769 CB ALA A 51 2.788 -9.151 -19.988 1.00 41.24 C ATOM 0 H ALA A 51 3.186 -11.711 -19.938 1.00 35.25 H new ATOM 0 HA ALA A 51 2.597 -9.644 -17.912 1.00 63.53 H new ATOM 0 HB1 ALA A 51 2.243 -8.212 -19.893 1.00 41.24 H new ATOM 0 HB2 ALA A 51 3.858 -8.959 -19.911 1.00 41.24 H new ATOM 0 HB3 ALA A 51 2.569 -9.601 -20.956 1.00 41.24 H new ATOM 775 N SER A 52 0.069 -9.591 -18.161 1.00 43.15 N ATOM 776 CA SER A 52 -1.384 -9.797 -18.054 1.00 13.54 C ATOM 777 C SER A 52 -2.145 -8.707 -18.822 1.00 43.23 C ATOM 778 O SER A 52 -1.921 -7.512 -18.609 1.00 14.31 O ATOM 779 CB SER A 52 -1.801 -9.805 -16.571 1.00 54.03 C ATOM 780 OG SER A 52 -3.176 -10.125 -16.410 1.00 64.13 O ATOM 0 H SER A 52 0.419 -8.811 -17.605 1.00 43.15 H new ATOM 0 HA SER A 52 -1.636 -10.760 -18.498 1.00 13.54 H new ATOM 0 HB2 SER A 52 -1.194 -10.528 -16.027 1.00 54.03 H new ATOM 0 HB3 SER A 52 -1.602 -8.827 -16.132 1.00 54.03 H new ATOM 0 HG SER A 52 -3.704 -9.300 -16.395 1.00 64.13 H new ATOM 786 N PHE A 53 -3.045 -9.140 -19.717 1.00 12.21 N ATOM 787 CA PHE A 53 -3.963 -8.265 -20.461 1.00 42.01 C ATOM 788 C PHE A 53 -5.403 -8.707 -20.154 1.00 44.04 C ATOM 789 O PHE A 53 -5.627 -9.805 -19.633 1.00 64.21 O ATOM 790 CB PHE A 53 -3.708 -8.344 -22.007 1.00 4.14 C ATOM 791 CG PHE A 53 -2.277 -8.024 -22.455 1.00 52.41 C ATOM 792 CD1 PHE A 53 -1.269 -8.991 -22.381 1.00 63.43 C ATOM 793 CD2 PHE A 53 -1.941 -6.761 -22.942 1.00 43.05 C ATOM 794 CE1 PHE A 53 0.018 -8.701 -22.784 1.00 2.44 C ATOM 795 CE2 PHE A 53 -0.654 -6.476 -23.344 1.00 54.11 C ATOM 796 CZ PHE A 53 0.325 -7.445 -23.259 1.00 4.01 C ATOM 0 H PHE A 53 -3.157 -10.127 -19.948 1.00 12.21 H new ATOM 0 HA PHE A 53 -3.797 -7.233 -20.152 1.00 42.01 H new ATOM 0 HB2 PHE A 53 -3.962 -9.347 -22.349 1.00 4.14 H new ATOM 0 HB3 PHE A 53 -4.389 -7.655 -22.506 1.00 4.14 H new ATOM 0 HD1 PHE A 53 -1.501 -9.976 -22.004 1.00 63.43 H new ATOM 0 HD2 PHE A 53 -2.700 -5.995 -23.005 1.00 43.05 H new ATOM 0 HE1 PHE A 53 0.785 -9.459 -22.727 1.00 2.44 H new ATOM 0 HE2 PHE A 53 -0.412 -5.495 -23.725 1.00 54.11 H new ATOM 0 HZ PHE A 53 1.335 -7.218 -23.566 1.00 4.01 H new ATOM 806 N THR A 54 -6.364 -7.841 -20.459 1.00 70.43 N ATOM 807 CA THR A 54 -7.799 -8.186 -20.443 1.00 44.12 C ATOM 808 C THR A 54 -8.428 -7.847 -21.811 1.00 23.45 C ATOM 809 O THR A 54 -9.628 -8.039 -22.023 1.00 33.11 O ATOM 810 CB THR A 54 -8.539 -7.452 -19.273 1.00 32.50 C ATOM 811 OG1 THR A 54 -9.935 -7.801 -19.259 1.00 25.52 O ATOM 812 CG2 THR A 54 -8.394 -5.918 -19.344 1.00 22.44 C ATOM 0 H THR A 54 -6.179 -6.874 -20.726 1.00 70.43 H new ATOM 0 HA THR A 54 -7.906 -9.257 -20.268 1.00 44.12 H new ATOM 0 HB THR A 54 -8.063 -7.786 -18.351 1.00 32.50 H new ATOM 0 HG1 THR A 54 -10.252 -7.917 -20.179 1.00 25.52 H new ATOM 0 HG21 THR A 54 -8.927 -5.463 -18.509 1.00 22.44 H new ATOM 0 HG22 THR A 54 -7.339 -5.649 -19.291 1.00 22.44 H new ATOM 0 HG23 THR A 54 -8.814 -5.556 -20.282 1.00 22.44 H new ATOM 820 N GLN A 55 -7.581 -7.373 -22.751 1.00 53.20 N ATOM 821 CA GLN A 55 -7.998 -6.959 -24.091 1.00 54.44 C ATOM 822 C GLN A 55 -7.414 -7.945 -25.115 1.00 32.33 C ATOM 823 O GLN A 55 -6.189 -8.084 -25.216 1.00 0.51 O ATOM 824 CB GLN A 55 -7.523 -5.505 -24.370 1.00 32.20 C ATOM 825 CG GLN A 55 -7.952 -4.468 -23.301 1.00 44.42 C ATOM 826 CD GLN A 55 -9.470 -4.283 -23.151 1.00 20.32 C ATOM 827 OE1 GLN A 55 -9.968 -4.038 -22.049 1.00 64.51 O ATOM 828 NE2 GLN A 55 -10.213 -4.344 -24.247 1.00 74.30 N ATOM 0 H GLN A 55 -6.579 -7.269 -22.590 1.00 53.20 H new ATOM 0 HA GLN A 55 -9.085 -6.971 -24.169 1.00 54.44 H new ATOM 0 HB2 GLN A 55 -6.436 -5.500 -24.445 1.00 32.20 H new ATOM 0 HB3 GLN A 55 -7.911 -5.190 -25.339 1.00 32.20 H new ATOM 0 HG2 GLN A 55 -7.541 -4.770 -22.338 1.00 44.42 H new ATOM 0 HG3 GLN A 55 -7.506 -3.505 -23.551 1.00 44.42 H new ATOM 0 HE21 GLN A 55 -9.779 -4.548 -25.147 1.00 74.30 H new ATOM 0 HE22 GLN A 55 -11.219 -4.187 -24.190 1.00 74.30 H new ATOM 837 N LYS A 56 -8.306 -8.640 -25.836 1.00 31.13 N ATOM 838 CA LYS A 56 -7.943 -9.647 -26.851 1.00 13.53 C ATOM 839 C LYS A 56 -7.197 -8.999 -28.019 1.00 31.31 C ATOM 840 O LYS A 56 -6.129 -9.459 -28.370 1.00 34.12 O ATOM 841 CB LYS A 56 -9.217 -10.407 -27.332 1.00 14.32 C ATOM 842 CG LYS A 56 -10.323 -9.491 -27.902 1.00 0.01 C ATOM 843 CD LYS A 56 -11.610 -10.252 -28.279 1.00 11.24 C ATOM 844 CE LYS A 56 -12.707 -9.316 -28.813 1.00 52.44 C ATOM 845 NZ LYS A 56 -13.978 -10.038 -29.083 1.00 51.02 N ATOM 0 H LYS A 56 -9.313 -8.519 -25.731 1.00 31.13 H new ATOM 0 HA LYS A 56 -7.267 -10.374 -26.400 1.00 13.53 H new ATOM 0 HB2 LYS A 56 -8.929 -11.129 -28.096 1.00 14.32 H new ATOM 0 HB3 LYS A 56 -9.626 -10.974 -26.496 1.00 14.32 H new ATOM 0 HG2 LYS A 56 -10.565 -8.724 -27.166 1.00 0.01 H new ATOM 0 HG3 LYS A 56 -9.941 -8.977 -28.784 1.00 0.01 H new ATOM 0 HD2 LYS A 56 -11.377 -11.003 -29.034 1.00 11.24 H new ATOM 0 HD3 LYS A 56 -11.984 -10.784 -27.404 1.00 11.24 H new ATOM 0 HE2 LYS A 56 -12.889 -8.522 -28.089 1.00 52.44 H new ATOM 0 HE3 LYS A 56 -12.360 -8.838 -29.730 1.00 52.44 H new ATOM 0 HZ1 LYS A 56 -14.688 -9.368 -29.441 1.00 51.02 H new ATOM 0 HZ2 LYS A 56 -13.812 -10.779 -29.793 1.00 51.02 H new ATOM 0 HZ3 LYS A 56 -14.324 -10.472 -28.204 1.00 51.02 H new ATOM 859 N GLY A 57 -7.745 -7.887 -28.561 1.00 4.12 N ATOM 860 CA GLY A 57 -7.160 -7.193 -29.709 1.00 11.34 C ATOM 861 C GLY A 57 -5.755 -6.667 -29.440 1.00 52.13 C ATOM 862 O GLY A 57 -4.950 -6.528 -30.370 1.00 24.22 O ATOM 0 H GLY A 57 -8.600 -7.455 -28.210 1.00 4.12 H new ATOM 0 HA2 GLY A 57 -7.130 -7.874 -30.560 1.00 11.34 H new ATOM 0 HA3 GLY A 57 -7.805 -6.360 -29.990 1.00 11.34 H new ATOM 866 N ASN A 58 -5.472 -6.382 -28.147 1.00 73.23 N ATOM 867 CA ASN A 58 -4.130 -6.021 -27.684 1.00 74.50 C ATOM 868 C ASN A 58 -3.216 -7.247 -27.754 1.00 71.22 C ATOM 869 O ASN A 58 -2.181 -7.196 -28.401 1.00 25.24 O ATOM 870 CB ASN A 58 -4.160 -5.453 -26.234 1.00 71.22 C ATOM 871 CG ASN A 58 -4.809 -4.069 -26.133 1.00 1.33 C ATOM 872 OD1 ASN A 58 -5.737 -3.740 -26.873 1.00 13.21 O ATOM 873 ND2 ASN A 58 -4.318 -3.246 -25.221 1.00 43.15 N ATOM 0 H ASN A 58 -6.172 -6.398 -27.405 1.00 73.23 H new ATOM 0 HA ASN A 58 -3.742 -5.239 -28.336 1.00 74.50 H new ATOM 0 HB2 ASN A 58 -4.702 -6.147 -25.592 1.00 71.22 H new ATOM 0 HB3 ASN A 58 -3.140 -5.396 -25.853 1.00 71.22 H new ATOM 0 HD21 ASN A 58 -4.709 -2.310 -25.116 1.00 43.15 H new ATOM 0 HD22 ASN A 58 -3.549 -3.548 -24.623 1.00 43.15 H new ATOM 880 N LEU A 59 -3.661 -8.360 -27.130 1.00 60.12 N ATOM 881 CA LEU A 59 -2.876 -9.606 -27.033 1.00 22.43 C ATOM 882 C LEU A 59 -2.585 -10.211 -28.429 1.00 32.35 C ATOM 883 O LEU A 59 -1.491 -10.716 -28.666 1.00 35.15 O ATOM 884 CB LEU A 59 -3.612 -10.651 -26.150 1.00 31.21 C ATOM 885 CG LEU A 59 -2.834 -11.988 -25.900 1.00 43.15 C ATOM 886 CD1 LEU A 59 -1.508 -11.737 -25.157 1.00 32.23 C ATOM 887 CD2 LEU A 59 -3.699 -13.026 -25.165 1.00 31.44 C ATOM 0 H LEU A 59 -4.575 -8.418 -26.680 1.00 60.12 H new ATOM 0 HA LEU A 59 -1.923 -9.351 -26.569 1.00 22.43 H new ATOM 0 HB2 LEU A 59 -3.834 -10.194 -25.186 1.00 31.21 H new ATOM 0 HB3 LEU A 59 -4.567 -10.889 -26.618 1.00 31.21 H new ATOM 0 HG LEU A 59 -2.592 -12.405 -26.878 1.00 43.15 H new ATOM 0 HD11 LEU A 59 -0.994 -12.685 -25.000 1.00 32.23 H new ATOM 0 HD12 LEU A 59 -0.877 -11.076 -25.752 1.00 32.23 H new ATOM 0 HD13 LEU A 59 -1.714 -11.272 -24.193 1.00 32.23 H new ATOM 0 HD21 LEU A 59 -3.122 -13.938 -25.012 1.00 31.44 H new ATOM 0 HD22 LEU A 59 -4.007 -12.625 -24.199 1.00 31.44 H new ATOM 0 HD23 LEU A 59 -4.582 -13.252 -25.762 1.00 31.44 H new ATOM 899 N LEU A 60 -3.565 -10.103 -29.349 1.00 54.31 N ATOM 900 CA LEU A 60 -3.508 -10.731 -30.682 1.00 10.33 C ATOM 901 C LEU A 60 -2.419 -10.082 -31.560 1.00 13.12 C ATOM 902 O LEU A 60 -1.728 -10.779 -32.314 1.00 14.34 O ATOM 903 CB LEU A 60 -4.901 -10.658 -31.376 1.00 20.40 C ATOM 904 CG LEU A 60 -6.061 -11.460 -30.707 1.00 60.10 C ATOM 905 CD1 LEU A 60 -7.389 -11.282 -31.481 1.00 21.32 C ATOM 906 CD2 LEU A 60 -5.699 -12.949 -30.542 1.00 31.51 C ATOM 0 H LEU A 60 -4.422 -9.575 -29.186 1.00 54.31 H new ATOM 0 HA LEU A 60 -3.242 -11.780 -30.552 1.00 10.33 H new ATOM 0 HB2 LEU A 60 -5.199 -9.611 -31.431 1.00 20.40 H new ATOM 0 HB3 LEU A 60 -4.789 -11.012 -32.401 1.00 20.40 H new ATOM 0 HG LEU A 60 -6.207 -11.050 -29.708 1.00 60.10 H new ATOM 0 HD11 LEU A 60 -8.176 -11.853 -30.989 1.00 21.32 H new ATOM 0 HD12 LEU A 60 -7.662 -10.227 -31.497 1.00 21.32 H new ATOM 0 HD13 LEU A 60 -7.265 -11.640 -32.503 1.00 21.32 H new ATOM 0 HD21 LEU A 60 -6.530 -13.476 -30.073 1.00 31.51 H new ATOM 0 HD22 LEU A 60 -5.499 -13.385 -31.521 1.00 31.51 H new ATOM 0 HD23 LEU A 60 -4.812 -13.040 -29.916 1.00 31.51 H new ATOM 918 N ARG A 61 -2.301 -8.742 -31.492 1.00 74.24 N ATOM 919 CA ARG A 61 -1.214 -8.018 -32.180 1.00 41.51 C ATOM 920 C ARG A 61 0.097 -8.079 -31.358 1.00 73.05 C ATOM 921 O ARG A 61 1.175 -8.066 -31.929 1.00 14.22 O ATOM 922 CB ARG A 61 -1.609 -6.553 -32.509 1.00 33.21 C ATOM 923 CG ARG A 61 -1.718 -5.601 -31.302 1.00 31.34 C ATOM 924 CD ARG A 61 -2.014 -4.145 -31.726 1.00 0.43 C ATOM 925 NE ARG A 61 -1.804 -3.207 -30.607 1.00 34.22 N ATOM 926 CZ ARG A 61 -1.203 -2.008 -30.698 1.00 64.40 C ATOM 927 NH1 ARG A 61 -0.735 -1.560 -31.864 1.00 50.21 N ATOM 928 NH2 ARG A 61 -1.049 -1.266 -29.613 1.00 63.03 N ATOM 0 H ARG A 61 -2.940 -8.142 -30.971 1.00 74.24 H new ATOM 0 HA ARG A 61 -1.039 -8.520 -33.132 1.00 41.51 H new ATOM 0 HB2 ARG A 61 -0.874 -6.146 -33.204 1.00 33.21 H new ATOM 0 HB3 ARG A 61 -2.568 -6.563 -33.028 1.00 33.21 H new ATOM 0 HG2 ARG A 61 -2.508 -5.951 -30.637 1.00 31.34 H new ATOM 0 HG3 ARG A 61 -0.788 -5.630 -30.735 1.00 31.34 H new ATOM 0 HD2 ARG A 61 -1.369 -3.869 -32.560 1.00 0.43 H new ATOM 0 HD3 ARG A 61 -3.042 -4.069 -32.079 1.00 0.43 H new ATOM 0 HE ARG A 61 -2.143 -3.492 -29.688 1.00 34.22 H new ATOM 0 HH11 ARG A 61 -0.831 -2.130 -32.705 1.00 50.21 H new ATOM 0 HH12 ARG A 61 -0.282 -0.648 -31.915 1.00 50.21 H new ATOM 0 HH21 ARG A 61 -1.386 -1.604 -28.712 1.00 63.03 H new ATOM 0 HH22 ARG A 61 -0.593 -0.356 -29.678 1.00 63.03 H new ATOM 942 N HIS A 62 -0.016 -8.176 -30.016 1.00 43.44 N ATOM 943 CA HIS A 62 1.153 -8.193 -29.098 1.00 50.23 C ATOM 944 C HIS A 62 2.040 -9.429 -29.358 1.00 22.31 C ATOM 945 O HIS A 62 3.271 -9.319 -29.434 1.00 71.44 O ATOM 946 CB HIS A 62 0.661 -8.160 -27.619 1.00 11.41 C ATOM 947 CG HIS A 62 1.732 -8.361 -26.574 1.00 34.22 C ATOM 948 ND1 HIS A 62 2.570 -7.368 -26.119 1.00 52.03 N ATOM 949 CD2 HIS A 62 2.078 -9.483 -25.890 1.00 0.33 C ATOM 950 CE1 HIS A 62 3.383 -7.899 -25.203 1.00 62.24 C ATOM 951 NE2 HIS A 62 3.124 -9.189 -25.023 1.00 10.35 N ATOM 0 H HIS A 62 -0.913 -8.245 -29.536 1.00 43.44 H new ATOM 0 HA HIS A 62 1.761 -7.308 -29.285 1.00 50.23 H new ATOM 0 HB2 HIS A 62 0.175 -7.201 -27.437 1.00 11.41 H new ATOM 0 HB3 HIS A 62 -0.098 -8.931 -27.489 1.00 11.41 H new ATOM 0 HD2 HIS A 62 1.613 -10.451 -26.002 1.00 0.33 H new ATOM 0 HE1 HIS A 62 4.151 -7.351 -24.677 1.00 62.24 H new ATOM 0 HE2 HIS A 62 3.594 -9.829 -24.383 1.00 10.35 H new ATOM 959 N ILE A 63 1.382 -10.597 -29.506 1.00 52.30 N ATOM 960 CA ILE A 63 2.055 -11.882 -29.776 1.00 12.44 C ATOM 961 C ILE A 63 2.717 -11.867 -31.171 1.00 14.44 C ATOM 962 O ILE A 63 3.745 -12.523 -31.380 1.00 3.23 O ATOM 963 CB ILE A 63 1.071 -13.118 -29.645 1.00 13.32 C ATOM 964 CG1 ILE A 63 -0.090 -13.045 -30.693 1.00 44.42 C ATOM 965 CG2 ILE A 63 0.515 -13.219 -28.206 1.00 53.14 C ATOM 966 CD1 ILE A 63 -1.065 -14.221 -30.680 1.00 62.02 C ATOM 0 H ILE A 63 0.367 -10.675 -29.441 1.00 52.30 H new ATOM 0 HA ILE A 63 2.827 -12.002 -29.016 1.00 12.44 H new ATOM 0 HB ILE A 63 1.642 -14.022 -29.857 1.00 13.32 H new ATOM 0 HG12 ILE A 63 -0.653 -12.127 -30.522 1.00 44.42 H new ATOM 0 HG13 ILE A 63 0.347 -12.970 -31.689 1.00 44.42 H new ATOM 0 HG21 ILE A 63 -0.158 -14.073 -28.135 1.00 53.14 H new ATOM 0 HG22 ILE A 63 1.340 -13.348 -27.505 1.00 53.14 H new ATOM 0 HG23 ILE A 63 -0.029 -12.307 -27.961 1.00 53.14 H new ATOM 0 HD11 ILE A 63 -1.828 -14.069 -31.443 1.00 62.02 H new ATOM 0 HD12 ILE A 63 -0.524 -15.145 -30.886 1.00 62.02 H new ATOM 0 HD13 ILE A 63 -1.540 -14.289 -29.701 1.00 62.02 H new ATOM 978 N LYS A 64 2.127 -11.082 -32.099 1.00 52.11 N ATOM 979 CA LYS A 64 2.615 -10.921 -33.468 1.00 41.54 C ATOM 980 C LYS A 64 3.904 -10.082 -33.457 1.00 11.02 C ATOM 981 O LYS A 64 4.949 -10.540 -33.926 1.00 64.03 O ATOM 982 CB LYS A 64 1.520 -10.235 -34.321 1.00 44.21 C ATOM 983 CG LYS A 64 1.809 -10.217 -35.829 1.00 52.12 C ATOM 984 CD LYS A 64 0.783 -9.388 -36.630 1.00 14.44 C ATOM 985 CE LYS A 64 -0.664 -9.864 -36.457 1.00 14.31 C ATOM 986 NZ LYS A 64 -1.589 -9.107 -37.336 1.00 33.33 N ATOM 0 H LYS A 64 1.286 -10.538 -31.905 1.00 52.11 H new ATOM 0 HA LYS A 64 2.840 -11.895 -33.903 1.00 41.54 H new ATOM 0 HB2 LYS A 64 0.572 -10.745 -34.151 1.00 44.21 H new ATOM 0 HB3 LYS A 64 1.397 -9.209 -33.975 1.00 44.21 H new ATOM 0 HG2 LYS A 64 2.806 -9.811 -35.997 1.00 52.12 H new ATOM 0 HG3 LYS A 64 1.814 -11.240 -36.205 1.00 52.12 H new ATOM 0 HD2 LYS A 64 0.852 -8.345 -36.322 1.00 14.44 H new ATOM 0 HD3 LYS A 64 1.045 -9.426 -37.687 1.00 14.44 H new ATOM 0 HE2 LYS A 64 -0.729 -10.928 -36.687 1.00 14.31 H new ATOM 0 HE3 LYS A 64 -0.967 -9.743 -35.417 1.00 14.31 H new ATOM 0 HZ1 LYS A 64 -2.560 -9.452 -37.197 1.00 33.33 H new ATOM 0 HZ2 LYS A 64 -1.543 -8.095 -37.099 1.00 33.33 H new ATOM 0 HZ3 LYS A 64 -1.313 -9.243 -38.329 1.00 33.33 H new ATOM 1000 N LEU A 65 3.816 -8.883 -32.833 1.00 60.12 N ATOM 1001 CA LEU A 65 4.918 -7.900 -32.722 1.00 14.42 C ATOM 1002 C LEU A 65 6.125 -8.438 -31.901 1.00 74.51 C ATOM 1003 O LEU A 65 7.161 -7.781 -31.849 1.00 4.54 O ATOM 1004 CB LEU A 65 4.385 -6.558 -32.112 1.00 53.25 C ATOM 1005 CG LEU A 65 3.773 -5.524 -33.124 1.00 2.55 C ATOM 1006 CD1 LEU A 65 2.499 -6.044 -33.811 1.00 30.40 C ATOM 1007 CD2 LEU A 65 3.532 -4.164 -32.443 1.00 61.04 C ATOM 0 H LEU A 65 2.957 -8.566 -32.383 1.00 60.12 H new ATOM 0 HA LEU A 65 5.287 -7.716 -33.731 1.00 14.42 H new ATOM 0 HB2 LEU A 65 3.625 -6.799 -31.369 1.00 53.25 H new ATOM 0 HB3 LEU A 65 5.206 -6.073 -31.583 1.00 53.25 H new ATOM 0 HG LEU A 65 4.509 -5.384 -33.915 1.00 2.55 H new ATOM 0 HD11 LEU A 65 2.122 -5.287 -34.498 1.00 30.40 H new ATOM 0 HD12 LEU A 65 2.730 -6.954 -34.365 1.00 30.40 H new ATOM 0 HD13 LEU A 65 1.742 -6.260 -33.058 1.00 30.40 H new ATOM 0 HD21 LEU A 65 3.108 -3.466 -33.165 1.00 61.04 H new ATOM 0 HD22 LEU A 65 2.839 -4.291 -31.611 1.00 61.04 H new ATOM 0 HD23 LEU A 65 4.478 -3.771 -32.070 1.00 61.04 H new ATOM 1019 N HIS A 66 5.965 -9.609 -31.239 1.00 11.51 N ATOM 1020 CA HIS A 66 7.071 -10.296 -30.520 1.00 61.41 C ATOM 1021 C HIS A 66 8.180 -10.761 -31.472 1.00 61.21 C ATOM 1022 O HIS A 66 9.356 -10.762 -31.101 1.00 45.22 O ATOM 1023 CB HIS A 66 6.545 -11.496 -29.677 1.00 40.31 C ATOM 1024 CG HIS A 66 6.054 -11.095 -28.324 1.00 2.30 C ATOM 1025 ND1 HIS A 66 6.698 -10.168 -27.543 1.00 11.22 N ATOM 1026 CD2 HIS A 66 5.009 -11.538 -27.598 1.00 44.31 C ATOM 1027 CE1 HIS A 66 6.054 -10.087 -26.388 1.00 60.21 C ATOM 1028 NE2 HIS A 66 5.010 -10.885 -26.378 1.00 22.50 N ATOM 0 H HIS A 66 5.074 -10.103 -31.187 1.00 11.51 H new ATOM 0 HA HIS A 66 7.502 -9.560 -29.842 1.00 61.41 H new ATOM 0 HB2 HIS A 66 5.736 -11.986 -30.219 1.00 40.31 H new ATOM 0 HB3 HIS A 66 7.343 -12.230 -29.564 1.00 40.31 H new ATOM 0 HD2 HIS A 66 4.290 -12.279 -27.915 1.00 44.31 H new ATOM 0 HE1 HIS A 66 6.347 -9.451 -25.566 1.00 60.21 H new ATOM 0 HE2 HIS A 66 4.335 -11.000 -25.622 1.00 22.50 H new