USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 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 46 CYS SG : rot -160:sc= -4.48! USER MOD Set 1.2: A 49 CYS SG : rot -86:sc= -2.18! USER MOD Set 1.3: A 62 HIS : no HE2:sc= -1.18 K(o=-10,f=-15) USER MOD Set 1.4: A 66 HIS : no HE2:sc= -2.23! C(o=-10!,f=-19!) USER MOD Single : A 32 MET CE :methyl -166:sc= -0.0332 (180deg=-0.312) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 73:sc= 1.05 USER MOD Single : A 45 HIS : no HE2:sc= -0.559 K(o=-0.56,f=-2.3!) USER MOD Single : A 47 ASN : amide:sc= -0.125 K(o=-0.13,f=-3.5!) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.14) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -0.0638 K(o=-0.064,f=-0.8) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -26.423 -30.671 -29.399 1.00 13.11 N ATOM 435 CA VAL A 30 -26.142 -29.228 -29.341 1.00 41.32 C ATOM 436 C VAL A 30 -25.288 -28.854 -28.114 1.00 63.04 C ATOM 437 O VAL A 30 -24.542 -27.888 -28.174 1.00 22.53 O ATOM 438 CB VAL A 30 -27.475 -28.384 -29.343 1.00 1.21 C ATOM 439 CG1 VAL A 30 -28.266 -28.602 -30.653 1.00 42.41 C ATOM 440 CG2 VAL A 30 -28.351 -28.693 -28.100 1.00 13.25 C ATOM 0 HA VAL A 30 -25.571 -28.987 -30.237 1.00 41.32 H new ATOM 0 HB VAL A 30 -27.197 -27.332 -29.289 1.00 1.21 H new ATOM 0 HG11 VAL A 30 -29.180 -28.009 -30.629 1.00 42.41 H new ATOM 0 HG12 VAL A 30 -27.656 -28.294 -31.502 1.00 42.41 H new ATOM 0 HG13 VAL A 30 -28.520 -29.657 -30.753 1.00 42.41 H new ATOM 0 HG21 VAL A 30 -29.260 -28.093 -28.137 1.00 13.25 H new ATOM 0 HG22 VAL A 30 -28.615 -29.751 -28.095 1.00 13.25 H new ATOM 0 HG23 VAL A 30 -27.795 -28.453 -27.194 1.00 13.25 H new ATOM 450 N LEU A 31 -25.403 -29.637 -27.023 1.00 52.31 N ATOM 451 CA LEU A 31 -24.698 -29.372 -25.748 1.00 34.42 C ATOM 452 C LEU A 31 -23.170 -29.547 -25.948 1.00 60.13 C ATOM 453 O LEU A 31 -22.370 -28.759 -25.421 1.00 74.11 O ATOM 454 CB LEU A 31 -25.280 -30.316 -24.635 1.00 71.24 C ATOM 455 CG LEU A 31 -24.950 -29.999 -23.123 1.00 72.04 C ATOM 456 CD1 LEU A 31 -25.970 -30.677 -22.178 1.00 62.31 C ATOM 457 CD2 LEU A 31 -23.514 -30.423 -22.725 1.00 31.20 C ATOM 0 H LEU A 31 -25.987 -30.473 -26.999 1.00 52.31 H new ATOM 0 HA LEU A 31 -24.858 -28.344 -25.424 1.00 34.42 H new ATOM 0 HB2 LEU A 31 -26.365 -30.324 -24.742 1.00 71.24 H new ATOM 0 HB3 LEU A 31 -24.932 -31.328 -24.844 1.00 71.24 H new ATOM 0 HG LEU A 31 -25.020 -28.916 -23.017 1.00 72.04 H new ATOM 0 HD11 LEU A 31 -25.719 -30.442 -21.143 1.00 62.31 H new ATOM 0 HD12 LEU A 31 -26.972 -30.310 -22.401 1.00 62.31 H new ATOM 0 HD13 LEU A 31 -25.938 -31.757 -22.323 1.00 62.31 H new ATOM 0 HD21 LEU A 31 -23.341 -30.182 -21.676 1.00 31.20 H new ATOM 0 HD22 LEU A 31 -23.397 -31.496 -22.875 1.00 31.20 H new ATOM 0 HD23 LEU A 31 -22.792 -29.889 -23.344 1.00 31.20 H new ATOM 469 N MET A 32 -22.790 -30.572 -26.736 1.00 0.11 N ATOM 470 CA MET A 32 -21.377 -30.871 -27.050 1.00 33.33 C ATOM 471 C MET A 32 -20.765 -29.777 -27.950 1.00 51.54 C ATOM 472 O MET A 32 -19.702 -29.221 -27.629 1.00 61.04 O ATOM 473 CB MET A 32 -21.274 -32.252 -27.747 1.00 15.53 C ATOM 474 CG MET A 32 -19.869 -32.637 -28.245 1.00 60.42 C ATOM 475 SD MET A 32 -19.809 -34.270 -29.014 1.00 4.42 S ATOM 476 CE MET A 32 -20.154 -35.353 -27.627 1.00 62.45 C ATOM 0 H MET A 32 -23.451 -31.215 -27.172 1.00 0.11 H new ATOM 0 HA MET A 32 -20.816 -30.894 -26.116 1.00 33.33 H new ATOM 0 HB2 MET A 32 -21.617 -33.018 -27.051 1.00 15.53 H new ATOM 0 HB3 MET A 32 -21.958 -32.264 -28.596 1.00 15.53 H new ATOM 0 HG2 MET A 32 -19.528 -31.891 -28.964 1.00 60.42 H new ATOM 0 HG3 MET A 32 -19.174 -32.612 -27.406 1.00 60.42 H new ATOM 0 HE1 MET A 32 -19.906 -36.380 -27.896 1.00 62.45 H new ATOM 0 HE2 MET A 32 -19.555 -35.048 -26.769 1.00 62.45 H new ATOM 0 HE3 MET A 32 -21.212 -35.291 -27.371 1.00 62.45 H new ATOM 486 N VAL A 33 -21.457 -29.458 -29.066 1.00 73.21 N ATOM 487 CA VAL A 33 -20.975 -28.472 -30.056 1.00 62.53 C ATOM 488 C VAL A 33 -20.975 -27.043 -29.456 1.00 11.15 C ATOM 489 O VAL A 33 -20.174 -26.207 -29.858 1.00 22.14 O ATOM 490 CB VAL A 33 -21.769 -28.532 -31.419 1.00 34.31 C ATOM 491 CG1 VAL A 33 -23.229 -28.067 -31.272 1.00 2.44 C ATOM 492 CG2 VAL A 33 -21.037 -27.741 -32.534 1.00 54.32 C ATOM 0 H VAL A 33 -22.358 -29.873 -29.304 1.00 73.21 H new ATOM 0 HA VAL A 33 -19.946 -28.741 -30.296 1.00 62.53 H new ATOM 0 HB VAL A 33 -21.802 -29.581 -31.715 1.00 34.31 H new ATOM 0 HG11 VAL A 33 -23.729 -28.128 -32.238 1.00 2.44 H new ATOM 0 HG12 VAL A 33 -23.744 -28.707 -30.556 1.00 2.44 H new ATOM 0 HG13 VAL A 33 -23.249 -27.036 -30.918 1.00 2.44 H new ATOM 0 HG21 VAL A 33 -21.610 -27.802 -33.459 1.00 54.32 H new ATOM 0 HG22 VAL A 33 -20.940 -26.697 -32.236 1.00 54.32 H new ATOM 0 HG23 VAL A 33 -20.046 -28.167 -32.692 1.00 54.32 H new ATOM 502 N HIS A 34 -21.882 -26.800 -28.484 1.00 31.44 N ATOM 503 CA HIS A 34 -21.971 -25.528 -27.723 1.00 12.42 C ATOM 504 C HIS A 34 -20.598 -25.181 -27.106 1.00 12.41 C ATOM 505 O HIS A 34 -20.070 -24.082 -27.297 1.00 14.44 O ATOM 506 CB HIS A 34 -23.060 -25.670 -26.618 1.00 53.12 C ATOM 507 CG HIS A 34 -23.456 -24.400 -25.910 1.00 31.24 C ATOM 508 ND1 HIS A 34 -24.481 -23.589 -26.356 1.00 1.11 N ATOM 509 CD2 HIS A 34 -22.998 -23.824 -24.772 1.00 72.44 C ATOM 510 CE1 HIS A 34 -24.632 -22.577 -25.528 1.00 23.35 C ATOM 511 NE2 HIS A 34 -23.743 -22.695 -24.560 1.00 54.23 N ATOM 0 H HIS A 34 -22.581 -27.487 -28.201 1.00 31.44 H new ATOM 0 HA HIS A 34 -22.252 -24.715 -28.393 1.00 12.42 H new ATOM 0 HB2 HIS A 34 -23.952 -26.104 -27.070 1.00 53.12 H new ATOM 0 HB3 HIS A 34 -22.702 -26.381 -25.873 1.00 53.12 H new ATOM 0 HD2 HIS A 34 -22.195 -24.188 -24.148 1.00 72.44 H new ATOM 0 HE1 HIS A 34 -25.360 -21.785 -25.624 1.00 23.35 H new ATOM 0 HE2 HIS A 34 -23.629 -22.049 -23.779 1.00 54.23 H new ATOM 520 N LYS A 35 -20.023 -26.177 -26.417 1.00 60.35 N ATOM 521 CA LYS A 35 -18.690 -26.077 -25.791 1.00 65.41 C ATOM 522 C LYS A 35 -17.576 -26.061 -26.854 1.00 21.40 C ATOM 523 O LYS A 35 -16.560 -25.385 -26.697 1.00 44.23 O ATOM 524 CB LYS A 35 -18.464 -27.278 -24.849 1.00 63.31 C ATOM 525 CG LYS A 35 -19.530 -27.458 -23.751 1.00 32.42 C ATOM 526 CD LYS A 35 -19.234 -28.702 -22.879 1.00 53.12 C ATOM 527 CE LYS A 35 -20.239 -28.900 -21.741 1.00 44.43 C ATOM 528 NZ LYS A 35 -19.887 -30.070 -20.892 1.00 4.31 N ATOM 0 H LYS A 35 -20.470 -27.083 -26.275 1.00 60.35 H new ATOM 0 HA LYS A 35 -18.653 -25.144 -25.228 1.00 65.41 H new ATOM 0 HB2 LYS A 35 -18.425 -28.188 -25.448 1.00 63.31 H new ATOM 0 HB3 LYS A 35 -17.490 -27.168 -24.373 1.00 63.31 H new ATOM 0 HG2 LYS A 35 -19.561 -26.569 -23.121 1.00 32.42 H new ATOM 0 HG3 LYS A 35 -20.514 -27.558 -24.209 1.00 32.42 H new ATOM 0 HD2 LYS A 35 -19.234 -29.589 -23.513 1.00 53.12 H new ATOM 0 HD3 LYS A 35 -18.233 -28.611 -22.458 1.00 53.12 H new ATOM 0 HE2 LYS A 35 -20.273 -28.001 -21.125 1.00 44.43 H new ATOM 0 HE3 LYS A 35 -21.237 -29.040 -22.157 1.00 44.43 H new ATOM 0 HZ1 LYS A 35 -20.590 -30.172 -20.133 1.00 4.31 H new ATOM 0 HZ2 LYS A 35 -19.879 -30.932 -21.474 1.00 4.31 H new ATOM 0 HZ3 LYS A 35 -18.945 -29.925 -20.475 1.00 4.31 H new ATOM 542 N ARG A 36 -17.792 -26.836 -27.928 1.00 11.45 N ATOM 543 CA ARG A 36 -16.805 -27.045 -29.008 1.00 54.21 C ATOM 544 C ARG A 36 -16.648 -25.773 -29.878 1.00 44.01 C ATOM 545 O ARG A 36 -15.602 -25.560 -30.493 1.00 22.42 O ATOM 546 CB ARG A 36 -17.256 -28.256 -29.874 1.00 64.45 C ATOM 547 CG ARG A 36 -16.232 -28.757 -30.918 1.00 74.31 C ATOM 548 CD ARG A 36 -14.976 -29.368 -30.281 1.00 13.43 C ATOM 549 NE ARG A 36 -13.959 -29.704 -31.293 1.00 53.23 N ATOM 550 CZ ARG A 36 -12.762 -30.259 -31.036 1.00 35.51 C ATOM 551 NH1 ARG A 36 -12.399 -30.565 -29.792 1.00 14.40 N ATOM 552 NH2 ARG A 36 -11.938 -30.518 -32.040 1.00 31.12 N ATOM 0 H ARG A 36 -18.665 -27.342 -28.076 1.00 11.45 H new ATOM 0 HA ARG A 36 -15.830 -27.254 -28.567 1.00 54.21 H new ATOM 0 HB2 ARG A 36 -17.501 -29.083 -29.208 1.00 64.45 H new ATOM 0 HB3 ARG A 36 -18.174 -27.984 -30.395 1.00 64.45 H new ATOM 0 HG2 ARG A 36 -16.707 -29.501 -31.557 1.00 74.31 H new ATOM 0 HG3 ARG A 36 -15.940 -27.926 -31.560 1.00 74.31 H new ATOM 0 HD2 ARG A 36 -14.555 -28.666 -29.561 1.00 13.43 H new ATOM 0 HD3 ARG A 36 -15.249 -30.266 -29.728 1.00 13.43 H new ATOM 0 HE ARG A 36 -14.181 -29.499 -32.267 1.00 53.23 H new ATOM 0 HH11 ARG A 36 -13.033 -30.379 -29.015 1.00 14.40 H new ATOM 0 HH12 ARG A 36 -11.487 -30.986 -29.616 1.00 14.40 H new ATOM 0 HH21 ARG A 36 -12.214 -30.296 -32.997 1.00 31.12 H new ATOM 0 HH22 ARG A 36 -11.027 -30.939 -31.857 1.00 31.12 H new ATOM 566 N SER A 37 -17.704 -24.931 -29.911 1.00 52.03 N ATOM 567 CA SER A 37 -17.730 -23.687 -30.702 1.00 75.31 C ATOM 568 C SER A 37 -17.093 -22.526 -29.926 1.00 12.33 C ATOM 569 O SER A 37 -16.336 -21.730 -30.495 1.00 60.12 O ATOM 570 CB SER A 37 -19.181 -23.344 -31.106 1.00 73.33 C ATOM 571 OG SER A 37 -19.751 -24.387 -31.881 1.00 42.35 O ATOM 0 H SER A 37 -18.563 -25.098 -29.387 1.00 52.03 H new ATOM 0 HA SER A 37 -17.143 -23.843 -31.607 1.00 75.31 H new ATOM 0 HB2 SER A 37 -19.782 -23.180 -30.212 1.00 73.33 H new ATOM 0 HB3 SER A 37 -19.194 -22.414 -31.675 1.00 73.33 H new ATOM 0 HG SER A 37 -19.940 -25.157 -31.305 1.00 42.35 H new ATOM 669 N PHE A 44 -5.311 -13.803 -21.981 1.00 72.22 N ATOM 670 CA PHE A 44 -4.698 -12.781 -22.842 1.00 2.02 C ATOM 671 C PHE A 44 -3.275 -12.493 -22.371 1.00 44.04 C ATOM 672 O PHE A 44 -2.780 -11.364 -22.436 1.00 12.22 O ATOM 673 CB PHE A 44 -5.593 -11.512 -22.941 1.00 11.14 C ATOM 674 CG PHE A 44 -7.049 -11.838 -23.282 1.00 63.22 C ATOM 675 CD1 PHE A 44 -7.377 -12.428 -24.501 1.00 2.04 C ATOM 676 CD2 PHE A 44 -8.078 -11.588 -22.374 1.00 72.53 C ATOM 677 CE1 PHE A 44 -8.684 -12.750 -24.801 1.00 63.13 C ATOM 678 CE2 PHE A 44 -9.382 -11.916 -22.676 1.00 24.22 C ATOM 679 CZ PHE A 44 -9.685 -12.492 -23.890 1.00 0.12 C ATOM 0 HA PHE A 44 -4.625 -13.160 -23.861 1.00 2.02 H new ATOM 0 HB2 PHE A 44 -5.558 -10.974 -21.994 1.00 11.14 H new ATOM 0 HB3 PHE A 44 -5.187 -10.845 -23.702 1.00 11.14 H new ATOM 0 HD1 PHE A 44 -6.598 -12.636 -25.220 1.00 2.04 H new ATOM 0 HD2 PHE A 44 -7.850 -11.132 -21.422 1.00 72.53 H new ATOM 0 HE1 PHE A 44 -8.923 -13.205 -25.751 1.00 63.13 H new ATOM 0 HE2 PHE A 44 -10.167 -11.721 -21.960 1.00 24.22 H new ATOM 0 HZ PHE A 44 -10.708 -12.742 -24.128 1.00 0.12 H new ATOM 689 N HIS A 45 -2.615 -13.578 -21.949 1.00 61.01 N ATOM 690 CA HIS A 45 -1.262 -13.553 -21.417 1.00 52.50 C ATOM 691 C HIS A 45 -0.252 -13.766 -22.555 1.00 12.11 C ATOM 692 O HIS A 45 -0.412 -14.679 -23.376 1.00 0.44 O ATOM 693 CB HIS A 45 -1.116 -14.658 -20.337 1.00 2.12 C ATOM 694 CG HIS A 45 0.294 -14.886 -19.853 1.00 14.34 C ATOM 695 ND1 HIS A 45 1.004 -16.034 -20.123 1.00 23.42 N ATOM 696 CD2 HIS A 45 1.115 -14.106 -19.115 1.00 42.02 C ATOM 697 CE1 HIS A 45 2.199 -15.949 -19.578 1.00 25.23 C ATOM 698 NE2 HIS A 45 2.291 -14.789 -18.957 1.00 5.42 N ATOM 0 H HIS A 45 -3.021 -14.513 -21.971 1.00 61.01 H new ATOM 0 HA HIS A 45 -1.062 -12.584 -20.959 1.00 52.50 H new ATOM 0 HB2 HIS A 45 -1.741 -14.397 -19.483 1.00 2.12 H new ATOM 0 HB3 HIS A 45 -1.503 -15.594 -20.740 1.00 2.12 H new ATOM 0 HD1 HIS A 45 0.658 -16.828 -20.662 1.00 23.42 H new ATOM 0 HD2 HIS A 45 0.886 -13.126 -18.723 1.00 42.02 H new ATOM 0 HE1 HIS A 45 2.972 -16.701 -19.630 1.00 25.23 H new ATOM 707 N CYS A 46 0.770 -12.907 -22.593 1.00 41.42 N ATOM 708 CA CYS A 46 1.901 -13.024 -23.519 1.00 34.30 C ATOM 709 C CYS A 46 2.873 -14.109 -23.009 1.00 55.33 C ATOM 710 O CYS A 46 3.308 -14.048 -21.850 1.00 44.42 O ATOM 711 CB CYS A 46 2.591 -11.653 -23.646 1.00 30.31 C ATOM 712 SG CYS A 46 4.035 -11.636 -24.757 1.00 73.11 S ATOM 0 H CYS A 46 0.837 -12.100 -21.973 1.00 41.42 H new ATOM 0 HA CYS A 46 1.556 -13.324 -24.508 1.00 34.30 H new ATOM 0 HB2 CYS A 46 1.863 -10.926 -24.005 1.00 30.31 H new ATOM 0 HB3 CYS A 46 2.906 -11.326 -22.655 1.00 30.31 H new ATOM 0 HG CYS A 46 4.777 -10.603 -24.488 1.00 73.11 H new ATOM 717 N ASN A 47 3.200 -15.063 -23.908 1.00 63.40 N ATOM 718 CA ASN A 47 3.831 -16.369 -23.596 1.00 32.52 C ATOM 719 C ASN A 47 5.037 -16.265 -22.628 1.00 33.42 C ATOM 720 O ASN A 47 4.918 -16.605 -21.442 1.00 73.51 O ATOM 721 CB ASN A 47 4.259 -17.069 -24.920 1.00 43.25 C ATOM 722 CG ASN A 47 3.099 -17.366 -25.882 1.00 54.51 C ATOM 723 OD1 ASN A 47 2.081 -16.664 -25.899 1.00 23.32 O ATOM 724 ND2 ASN A 47 3.251 -18.400 -26.699 1.00 53.20 N ATOM 0 H ASN A 47 3.027 -14.943 -24.906 1.00 63.40 H new ATOM 0 HA ASN A 47 3.081 -16.964 -23.075 1.00 32.52 H new ATOM 0 HB2 ASN A 47 4.987 -16.439 -25.431 1.00 43.25 H new ATOM 0 HB3 ASN A 47 4.762 -18.005 -24.676 1.00 43.25 H new ATOM 0 HD21 ASN A 47 2.516 -18.635 -27.366 1.00 53.20 H new ATOM 0 HD22 ASN A 47 4.103 -18.960 -26.660 1.00 53.20 H new ATOM 731 N GLN A 48 6.181 -15.760 -23.129 1.00 54.45 N ATOM 732 CA GLN A 48 7.395 -15.572 -22.316 1.00 32.53 C ATOM 733 C GLN A 48 7.743 -14.069 -22.240 1.00 13.24 C ATOM 734 O GLN A 48 8.500 -13.539 -23.061 1.00 53.30 O ATOM 735 CB GLN A 48 8.575 -16.413 -22.880 1.00 62.22 C ATOM 736 CG GLN A 48 9.855 -16.374 -22.015 1.00 52.14 C ATOM 737 CD GLN A 48 10.915 -17.377 -22.463 1.00 10.21 C ATOM 738 OE1 GLN A 48 11.781 -17.065 -23.276 1.00 32.24 O ATOM 739 NE2 GLN A 48 10.828 -18.599 -21.954 1.00 2.33 N ATOM 0 H GLN A 48 6.288 -15.473 -24.102 1.00 54.45 H new ATOM 0 HA GLN A 48 7.208 -15.928 -21.303 1.00 32.53 H new ATOM 0 HB2 GLN A 48 8.251 -17.449 -22.982 1.00 62.22 H new ATOM 0 HB3 GLN A 48 8.816 -16.054 -23.881 1.00 62.22 H new ATOM 0 HG2 GLN A 48 10.277 -15.370 -22.048 1.00 52.14 H new ATOM 0 HG3 GLN A 48 9.590 -16.574 -20.977 1.00 52.14 H new ATOM 0 HE21 GLN A 48 10.094 -18.820 -21.281 1.00 2.33 H new ATOM 0 HE22 GLN A 48 11.495 -19.318 -22.236 1.00 2.33 H new ATOM 748 N CYS A 49 7.087 -13.395 -21.288 1.00 4.11 N ATOM 749 CA CYS A 49 7.406 -12.018 -20.851 1.00 31.01 C ATOM 750 C CYS A 49 6.564 -11.670 -19.612 1.00 75.32 C ATOM 751 O CYS A 49 6.979 -10.883 -18.759 1.00 53.04 O ATOM 752 CB CYS A 49 7.181 -10.959 -21.957 1.00 34.12 C ATOM 753 SG CYS A 49 5.443 -10.642 -22.427 1.00 12.15 S ATOM 0 H CYS A 49 6.297 -13.797 -20.783 1.00 4.11 H new ATOM 0 HA CYS A 49 8.469 -11.994 -20.612 1.00 31.01 H new ATOM 0 HB2 CYS A 49 7.624 -10.019 -21.627 1.00 34.12 H new ATOM 0 HB3 CYS A 49 7.725 -11.273 -22.848 1.00 34.12 H new ATOM 0 HG CYS A 49 5.072 -11.505 -23.326 1.00 12.15 H new ATOM 758 N GLY A 50 5.370 -12.283 -19.526 1.00 3.21 N ATOM 759 CA GLY A 50 4.467 -12.079 -18.389 1.00 33.13 C ATOM 760 C GLY A 50 3.684 -10.783 -18.526 1.00 61.31 C ATOM 761 O GLY A 50 3.817 -9.875 -17.698 1.00 11.15 O ATOM 0 H GLY A 50 5.011 -12.924 -20.234 1.00 3.21 H new ATOM 0 HA2 GLY A 50 3.775 -12.918 -18.318 1.00 33.13 H new ATOM 0 HA3 GLY A 50 5.043 -12.061 -17.464 1.00 33.13 H new ATOM 765 N ALA A 51 2.880 -10.689 -19.598 1.00 3.23 N ATOM 766 CA ALA A 51 2.037 -9.515 -19.875 1.00 23.33 C ATOM 767 C ALA A 51 0.603 -9.981 -20.155 1.00 41.12 C ATOM 768 O ALA A 51 0.270 -10.346 -21.286 1.00 63.41 O ATOM 769 CB ALA A 51 2.619 -8.702 -21.047 1.00 5.54 C ATOM 0 H ALA A 51 2.796 -11.426 -20.298 1.00 3.23 H new ATOM 0 HA ALA A 51 2.019 -8.856 -19.007 1.00 23.33 H new ATOM 0 HB1 ALA A 51 1.985 -7.837 -21.240 1.00 5.54 H new ATOM 0 HB2 ALA A 51 3.624 -8.365 -20.793 1.00 5.54 H new ATOM 0 HB3 ALA A 51 2.661 -9.328 -21.939 1.00 5.54 H new ATOM 775 N SER A 52 -0.223 -10.041 -19.098 1.00 35.22 N ATOM 776 CA SER A 52 -1.635 -10.429 -19.210 1.00 13.32 C ATOM 777 C SER A 52 -2.490 -9.186 -19.522 1.00 23.52 C ATOM 778 O SER A 52 -2.262 -8.108 -18.956 1.00 51.40 O ATOM 779 CB SER A 52 -2.101 -11.124 -17.911 1.00 13.51 C ATOM 780 OG SER A 52 -3.433 -11.599 -18.017 1.00 23.41 O ATOM 0 H SER A 52 0.070 -9.822 -18.146 1.00 35.22 H new ATOM 0 HA SER A 52 -1.755 -11.140 -20.028 1.00 13.32 H new ATOM 0 HB2 SER A 52 -1.435 -11.957 -17.685 1.00 13.51 H new ATOM 0 HB3 SER A 52 -2.030 -10.424 -17.078 1.00 13.51 H new ATOM 0 HG SER A 52 -3.693 -12.034 -17.178 1.00 23.41 H new ATOM 786 N PHE A 53 -3.460 -9.334 -20.438 1.00 70.02 N ATOM 787 CA PHE A 53 -4.310 -8.219 -20.907 1.00 22.23 C ATOM 788 C PHE A 53 -5.789 -8.515 -20.640 1.00 21.31 C ATOM 789 O PHE A 53 -6.147 -9.642 -20.286 1.00 23.05 O ATOM 790 CB PHE A 53 -4.050 -7.970 -22.414 1.00 23.11 C ATOM 791 CG PHE A 53 -2.633 -7.487 -22.699 1.00 13.33 C ATOM 792 CD1 PHE A 53 -2.271 -6.170 -22.420 1.00 43.51 C ATOM 793 CD2 PHE A 53 -1.660 -8.348 -23.208 1.00 41.35 C ATOM 794 CE1 PHE A 53 -0.985 -5.728 -22.643 1.00 73.42 C ATOM 795 CE2 PHE A 53 -0.375 -7.905 -23.424 1.00 11.33 C ATOM 796 CZ PHE A 53 -0.038 -6.593 -23.144 1.00 2.31 C ATOM 0 H PHE A 53 -3.680 -10.228 -20.877 1.00 70.02 H new ATOM 0 HA PHE A 53 -4.054 -7.315 -20.354 1.00 22.23 H new ATOM 0 HB2 PHE A 53 -4.232 -8.892 -22.966 1.00 23.11 H new ATOM 0 HB3 PHE A 53 -4.761 -7.231 -22.783 1.00 23.11 H new ATOM 0 HD1 PHE A 53 -3.008 -5.487 -22.024 1.00 43.51 H new ATOM 0 HD2 PHE A 53 -1.918 -9.372 -23.435 1.00 41.35 H new ATOM 0 HE1 PHE A 53 -0.720 -4.704 -22.425 1.00 73.42 H new ATOM 0 HE2 PHE A 53 0.371 -8.582 -23.813 1.00 11.33 H new ATOM 0 HZ PHE A 53 0.970 -6.246 -23.319 1.00 2.31 H new ATOM 806 N THR A 54 -6.638 -7.487 -20.810 1.00 0.22 N ATOM 807 CA THR A 54 -8.080 -7.575 -20.525 1.00 21.54 C ATOM 808 C THR A 54 -8.864 -8.127 -21.731 1.00 30.33 C ATOM 809 O THR A 54 -9.914 -8.751 -21.550 1.00 25.10 O ATOM 810 CB THR A 54 -8.658 -6.178 -20.084 1.00 73.21 C ATOM 811 OG1 THR A 54 -10.047 -6.288 -19.720 1.00 50.50 O ATOM 812 CG2 THR A 54 -8.507 -5.094 -21.172 1.00 2.01 C ATOM 0 H THR A 54 -6.343 -6.571 -21.149 1.00 0.22 H new ATOM 0 HA THR A 54 -8.203 -8.274 -19.698 1.00 21.54 H new ATOM 0 HB THR A 54 -8.069 -5.870 -19.220 1.00 73.21 H new ATOM 0 HG1 THR A 54 -10.385 -5.409 -19.448 1.00 50.50 H new ATOM 0 HG21 THR A 54 -8.923 -4.154 -20.810 1.00 2.01 H new ATOM 0 HG22 THR A 54 -7.451 -4.957 -21.405 1.00 2.01 H new ATOM 0 HG23 THR A 54 -9.040 -5.404 -22.071 1.00 2.01 H new ATOM 820 N GLN A 55 -8.345 -7.909 -22.960 1.00 1.42 N ATOM 821 CA GLN A 55 -9.050 -8.278 -24.210 1.00 13.54 C ATOM 822 C GLN A 55 -8.096 -8.839 -25.277 1.00 14.52 C ATOM 823 O GLN A 55 -6.876 -8.633 -25.213 1.00 41.03 O ATOM 824 CB GLN A 55 -9.851 -7.059 -24.766 1.00 51.35 C ATOM 825 CG GLN A 55 -11.215 -6.818 -24.079 1.00 52.33 C ATOM 826 CD GLN A 55 -12.222 -7.951 -24.353 1.00 43.53 C ATOM 827 OE1 GLN A 55 -12.984 -7.901 -25.315 1.00 52.42 O ATOM 828 NE2 GLN A 55 -12.214 -8.983 -23.521 1.00 24.05 N ATOM 0 H GLN A 55 -7.434 -7.476 -23.114 1.00 1.42 H new ATOM 0 HA GLN A 55 -9.750 -9.076 -23.962 1.00 13.54 H new ATOM 0 HB2 GLN A 55 -9.242 -6.161 -24.659 1.00 51.35 H new ATOM 0 HB3 GLN A 55 -10.017 -7.206 -25.833 1.00 51.35 H new ATOM 0 HG2 GLN A 55 -11.065 -6.722 -23.004 1.00 52.33 H new ATOM 0 HG3 GLN A 55 -11.632 -5.873 -24.428 1.00 52.33 H new ATOM 0 HE21 GLN A 55 -11.569 -8.996 -22.731 1.00 24.05 H new ATOM 0 HE22 GLN A 55 -12.852 -9.764 -23.671 1.00 24.05 H new ATOM 837 N LYS A 56 -8.691 -9.547 -26.270 1.00 65.31 N ATOM 838 CA LYS A 56 -7.951 -10.187 -27.379 1.00 21.43 C ATOM 839 C LYS A 56 -7.309 -9.139 -28.290 1.00 35.35 C ATOM 840 O LYS A 56 -6.221 -9.363 -28.782 1.00 63.53 O ATOM 841 CB LYS A 56 -8.874 -11.140 -28.205 1.00 34.31 C ATOM 842 CG LYS A 56 -10.057 -10.444 -28.909 1.00 33.24 C ATOM 843 CD LYS A 56 -10.881 -11.390 -29.816 1.00 13.22 C ATOM 844 CE LYS A 56 -12.058 -10.664 -30.496 1.00 1.23 C ATOM 845 NZ LYS A 56 -12.884 -11.577 -31.338 1.00 64.21 N ATOM 0 H LYS A 56 -9.700 -9.688 -26.321 1.00 65.31 H new ATOM 0 HA LYS A 56 -7.157 -10.788 -26.936 1.00 21.43 H new ATOM 0 HB2 LYS A 56 -8.269 -11.647 -28.957 1.00 34.31 H new ATOM 0 HB3 LYS A 56 -9.267 -11.909 -27.540 1.00 34.31 H new ATOM 0 HG2 LYS A 56 -10.715 -10.013 -28.155 1.00 33.24 H new ATOM 0 HG3 LYS A 56 -9.677 -9.618 -29.510 1.00 33.24 H new ATOM 0 HD2 LYS A 56 -10.230 -11.817 -30.579 1.00 13.22 H new ATOM 0 HD3 LYS A 56 -11.263 -12.220 -29.221 1.00 13.22 H new ATOM 0 HE2 LYS A 56 -12.689 -10.209 -29.733 1.00 1.23 H new ATOM 0 HE3 LYS A 56 -11.672 -9.854 -31.115 1.00 1.23 H new ATOM 0 HZ1 LYS A 56 -13.662 -11.040 -31.772 1.00 64.21 H new ATOM 0 HZ2 LYS A 56 -12.291 -11.993 -32.084 1.00 64.21 H new ATOM 0 HZ3 LYS A 56 -13.276 -12.336 -30.745 1.00 64.21 H new ATOM 859 N GLY A 57 -7.982 -7.983 -28.476 1.00 3.32 N ATOM 860 CA GLY A 57 -7.458 -6.897 -29.315 1.00 11.04 C ATOM 861 C GLY A 57 -6.084 -6.408 -28.867 1.00 75.04 C ATOM 862 O GLY A 57 -5.217 -6.084 -29.696 1.00 13.42 O ATOM 0 H GLY A 57 -8.889 -7.783 -28.054 1.00 3.32 H new ATOM 0 HA2 GLY A 57 -7.396 -7.240 -30.348 1.00 11.04 H new ATOM 0 HA3 GLY A 57 -8.158 -6.062 -29.298 1.00 11.04 H new ATOM 866 N ASN A 58 -5.889 -6.396 -27.536 1.00 2.15 N ATOM 867 CA ASN A 58 -4.636 -5.974 -26.901 1.00 11.12 C ATOM 868 C ASN A 58 -3.526 -7.006 -27.183 1.00 43.34 C ATOM 869 O ASN A 58 -2.416 -6.646 -27.599 1.00 52.15 O ATOM 870 CB ASN A 58 -4.825 -5.833 -25.361 1.00 23.42 C ATOM 871 CG ASN A 58 -6.049 -5.016 -24.922 1.00 41.03 C ATOM 872 OD1 ASN A 58 -6.654 -5.320 -23.893 1.00 75.02 O ATOM 873 ND2 ASN A 58 -6.411 -3.977 -25.665 1.00 43.33 N ATOM 0 H ASN A 58 -6.605 -6.682 -26.869 1.00 2.15 H new ATOM 0 HA ASN A 58 -4.351 -5.007 -27.317 1.00 11.12 H new ATOM 0 HB2 ASN A 58 -4.900 -6.830 -24.928 1.00 23.42 H new ATOM 0 HB3 ASN A 58 -3.931 -5.371 -24.943 1.00 23.42 H new ATOM 0 HD21 ASN A 58 -7.210 -3.406 -25.389 1.00 43.33 H new ATOM 0 HD22 ASN A 58 -5.890 -3.750 -26.512 1.00 43.33 H new ATOM 880 N LEU A 59 -3.863 -8.292 -26.957 1.00 12.13 N ATOM 881 CA LEU A 59 -2.920 -9.423 -27.077 1.00 41.42 C ATOM 882 C LEU A 59 -2.489 -9.641 -28.543 1.00 61.42 C ATOM 883 O LEU A 59 -1.311 -9.846 -28.822 1.00 14.11 O ATOM 884 CB LEU A 59 -3.564 -10.728 -26.533 1.00 73.11 C ATOM 885 CG LEU A 59 -2.650 -12.001 -26.568 1.00 33.02 C ATOM 886 CD1 LEU A 59 -1.457 -11.863 -25.603 1.00 25.11 C ATOM 887 CD2 LEU A 59 -3.454 -13.293 -26.305 1.00 73.25 C ATOM 0 H LEU A 59 -4.804 -8.577 -26.684 1.00 12.13 H new ATOM 0 HA LEU A 59 -2.038 -9.177 -26.486 1.00 41.42 H new ATOM 0 HB2 LEU A 59 -3.877 -10.556 -25.503 1.00 73.11 H new ATOM 0 HB3 LEU A 59 -4.466 -10.934 -27.109 1.00 73.11 H new ATOM 0 HG LEU A 59 -2.244 -12.081 -27.577 1.00 33.02 H new ATOM 0 HD11 LEU A 59 -0.844 -12.763 -25.652 1.00 25.11 H new ATOM 0 HD12 LEU A 59 -0.857 -10.999 -25.888 1.00 25.11 H new ATOM 0 HD13 LEU A 59 -1.825 -11.730 -24.586 1.00 25.11 H new ATOM 0 HD21 LEU A 59 -2.784 -14.152 -26.338 1.00 73.25 H new ATOM 0 HD22 LEU A 59 -3.923 -13.236 -25.323 1.00 73.25 H new ATOM 0 HD23 LEU A 59 -4.224 -13.404 -27.069 1.00 73.25 H new ATOM 899 N LEU A 60 -3.468 -9.580 -29.463 1.00 44.14 N ATOM 900 CA LEU A 60 -3.272 -9.838 -30.906 1.00 32.03 C ATOM 901 C LEU A 60 -2.342 -8.786 -31.542 1.00 34.11 C ATOM 902 O LEU A 60 -1.670 -9.074 -32.529 1.00 43.02 O ATOM 903 CB LEU A 60 -4.646 -9.879 -31.638 1.00 73.15 C ATOM 904 CG LEU A 60 -5.566 -11.101 -31.315 1.00 22.51 C ATOM 905 CD1 LEU A 60 -6.953 -10.954 -31.975 1.00 74.11 C ATOM 906 CD2 LEU A 60 -4.897 -12.432 -31.717 1.00 2.23 C ATOM 0 H LEU A 60 -4.432 -9.347 -29.225 1.00 44.14 H new ATOM 0 HA LEU A 60 -2.791 -10.810 -31.015 1.00 32.03 H new ATOM 0 HB2 LEU A 60 -5.191 -8.967 -31.395 1.00 73.15 H new ATOM 0 HB3 LEU A 60 -4.462 -9.864 -32.712 1.00 73.15 H new ATOM 0 HG LEU A 60 -5.715 -11.118 -30.235 1.00 22.51 H new ATOM 0 HD11 LEU A 60 -7.566 -11.821 -31.730 1.00 74.11 H new ATOM 0 HD12 LEU A 60 -7.438 -10.050 -31.606 1.00 74.11 H new ATOM 0 HD13 LEU A 60 -6.836 -10.887 -33.057 1.00 74.11 H new ATOM 0 HD21 LEU A 60 -5.564 -13.261 -31.479 1.00 2.23 H new ATOM 0 HD22 LEU A 60 -4.692 -12.427 -32.788 1.00 2.23 H new ATOM 0 HD23 LEU A 60 -3.962 -12.549 -31.169 1.00 2.23 H new ATOM 918 N ARG A 61 -2.341 -7.566 -30.977 1.00 13.43 N ATOM 919 CA ARG A 61 -1.384 -6.504 -31.342 1.00 74.32 C ATOM 920 C ARG A 61 -0.004 -6.788 -30.700 1.00 25.04 C ATOM 921 O ARG A 61 1.031 -6.695 -31.364 1.00 62.22 O ATOM 922 CB ARG A 61 -1.918 -5.117 -30.873 1.00 1.43 C ATOM 923 CG ARG A 61 -0.950 -3.930 -31.133 1.00 51.20 C ATOM 924 CD ARG A 61 -1.402 -2.621 -30.462 1.00 74.22 C ATOM 925 NE ARG A 61 -0.386 -1.557 -30.600 1.00 62.33 N ATOM 926 CZ ARG A 61 -0.090 -0.630 -29.665 1.00 65.30 C ATOM 927 NH1 ARG A 61 -0.741 -0.584 -28.501 1.00 31.34 N ATOM 928 NH2 ARG A 61 0.853 0.267 -29.924 1.00 32.25 N ATOM 0 H ARG A 61 -3.004 -7.287 -30.254 1.00 13.43 H new ATOM 0 HA ARG A 61 -1.271 -6.489 -32.426 1.00 74.32 H new ATOM 0 HB2 ARG A 61 -2.862 -4.916 -31.379 1.00 1.43 H new ATOM 0 HB3 ARG A 61 -2.132 -5.167 -29.805 1.00 1.43 H new ATOM 0 HG2 ARG A 61 0.043 -4.193 -30.769 1.00 51.20 H new ATOM 0 HG3 ARG A 61 -0.863 -3.769 -32.208 1.00 51.20 H new ATOM 0 HD2 ARG A 61 -2.340 -2.289 -30.907 1.00 74.22 H new ATOM 0 HD3 ARG A 61 -1.598 -2.802 -29.405 1.00 74.22 H new ATOM 0 HE ARG A 61 0.136 -1.520 -31.476 1.00 62.33 H new ATOM 0 HH11 ARG A 61 -1.480 -1.259 -28.303 1.00 31.34 H new ATOM 0 HH12 ARG A 61 -0.500 0.126 -27.809 1.00 31.34 H new ATOM 0 HH21 ARG A 61 1.342 0.249 -30.819 1.00 32.25 H new ATOM 0 HH22 ARG A 61 1.089 0.974 -29.228 1.00 32.25 H new ATOM 942 N HIS A 62 -0.028 -7.152 -29.404 1.00 3.22 N ATOM 943 CA HIS A 62 1.179 -7.281 -28.553 1.00 44.22 C ATOM 944 C HIS A 62 2.137 -8.394 -29.040 1.00 3.22 C ATOM 945 O HIS A 62 3.362 -8.197 -29.079 1.00 33.13 O ATOM 946 CB HIS A 62 0.747 -7.554 -27.091 1.00 45.42 C ATOM 947 CG HIS A 62 1.885 -7.755 -26.117 1.00 3.50 C ATOM 948 ND1 HIS A 62 2.417 -6.753 -25.346 1.00 64.04 N ATOM 949 CD2 HIS A 62 2.580 -8.879 -25.799 1.00 31.12 C ATOM 950 CE1 HIS A 62 3.382 -7.275 -24.594 1.00 33.05 C ATOM 951 NE2 HIS A 62 3.532 -8.571 -24.827 1.00 10.52 N ATOM 0 H HIS A 62 -0.893 -7.368 -28.909 1.00 3.22 H new ATOM 0 HA HIS A 62 1.729 -6.342 -28.617 1.00 44.22 H new ATOM 0 HB2 HIS A 62 0.136 -6.719 -26.746 1.00 45.42 H new ATOM 0 HB3 HIS A 62 0.113 -8.441 -27.075 1.00 45.42 H new ATOM 0 HD1 HIS A 62 2.123 -5.776 -25.349 1.00 64.04 H new ATOM 0 HD2 HIS A 62 2.420 -9.856 -26.231 1.00 31.12 H new ATOM 0 HE1 HIS A 62 3.970 -6.713 -23.883 1.00 33.05 H new ATOM 959 N ILE A 63 1.568 -9.564 -29.370 1.00 1.30 N ATOM 960 CA ILE A 63 2.340 -10.760 -29.780 1.00 54.13 C ATOM 961 C ILE A 63 3.136 -10.495 -31.072 1.00 34.40 C ATOM 962 O ILE A 63 4.176 -11.117 -31.311 1.00 73.05 O ATOM 963 CB ILE A 63 1.421 -12.033 -29.949 1.00 10.13 C ATOM 964 CG1 ILE A 63 0.307 -11.787 -31.021 1.00 34.01 C ATOM 965 CG2 ILE A 63 0.819 -12.461 -28.585 1.00 63.12 C ATOM 966 CD1 ILE A 63 -0.641 -12.958 -31.251 1.00 73.24 C ATOM 0 H ILE A 63 0.559 -9.713 -29.362 1.00 1.30 H new ATOM 0 HA ILE A 63 3.045 -10.968 -28.975 1.00 54.13 H new ATOM 0 HB ILE A 63 2.040 -12.855 -30.310 1.00 10.13 H new ATOM 0 HG12 ILE A 63 -0.280 -10.919 -30.720 1.00 34.01 H new ATOM 0 HG13 ILE A 63 0.785 -11.536 -31.968 1.00 34.01 H new ATOM 0 HG21 ILE A 63 0.189 -13.340 -28.725 1.00 63.12 H new ATOM 0 HG22 ILE A 63 1.625 -12.699 -27.890 1.00 63.12 H new ATOM 0 HG23 ILE A 63 0.219 -11.646 -28.180 1.00 63.12 H new ATOM 0 HD11 ILE A 63 -1.375 -12.688 -32.010 1.00 73.24 H new ATOM 0 HD12 ILE A 63 -0.073 -13.825 -31.587 1.00 73.24 H new ATOM 0 HD13 ILE A 63 -1.154 -13.199 -30.320 1.00 73.24 H new ATOM 978 N LYS A 64 2.624 -9.561 -31.898 1.00 3.02 N ATOM 979 CA LYS A 64 3.258 -9.147 -33.162 1.00 22.15 C ATOM 980 C LYS A 64 4.639 -8.508 -32.921 1.00 2.02 C ATOM 981 O LYS A 64 5.555 -8.694 -33.730 1.00 75.23 O ATOM 982 CB LYS A 64 2.338 -8.166 -33.915 1.00 21.50 C ATOM 983 CG LYS A 64 0.951 -8.740 -34.260 1.00 12.31 C ATOM 984 CD LYS A 64 0.055 -7.734 -35.019 1.00 1.32 C ATOM 985 CE LYS A 64 0.696 -7.241 -36.322 1.00 2.04 C ATOM 986 NZ LYS A 64 -0.190 -6.318 -37.077 1.00 21.43 N ATOM 0 H LYS A 64 1.752 -9.070 -31.703 1.00 3.02 H new ATOM 0 HA LYS A 64 3.409 -10.039 -33.771 1.00 22.15 H new ATOM 0 HB2 LYS A 64 2.207 -7.270 -33.309 1.00 21.50 H new ATOM 0 HB3 LYS A 64 2.831 -7.858 -34.837 1.00 21.50 H new ATOM 0 HG2 LYS A 64 1.075 -9.637 -34.866 1.00 12.31 H new ATOM 0 HG3 LYS A 64 0.450 -9.043 -33.341 1.00 12.31 H new ATOM 0 HD2 LYS A 64 -0.902 -8.204 -35.244 1.00 1.32 H new ATOM 0 HD3 LYS A 64 -0.153 -6.880 -34.375 1.00 1.32 H new ATOM 0 HE2 LYS A 64 1.633 -6.734 -36.093 1.00 2.04 H new ATOM 0 HE3 LYS A 64 0.942 -8.098 -36.949 1.00 2.04 H new ATOM 0 HZ1 LYS A 64 0.288 -6.013 -37.949 1.00 21.43 H new ATOM 0 HZ2 LYS A 64 -1.075 -6.808 -37.320 1.00 21.43 H new ATOM 0 HZ3 LYS A 64 -0.405 -5.486 -36.491 1.00 21.43 H new ATOM 1000 N LEU A 65 4.763 -7.768 -31.798 1.00 4.21 N ATOM 1001 CA LEU A 65 6.041 -7.169 -31.351 1.00 64.35 C ATOM 1002 C LEU A 65 7.087 -8.276 -31.052 1.00 2.44 C ATOM 1003 O LEU A 65 8.281 -8.105 -31.323 1.00 72.14 O ATOM 1004 CB LEU A 65 5.830 -6.253 -30.101 1.00 64.45 C ATOM 1005 CG LEU A 65 5.165 -4.850 -30.350 1.00 62.40 C ATOM 1006 CD1 LEU A 65 3.699 -4.953 -30.817 1.00 13.31 C ATOM 1007 CD2 LEU A 65 5.283 -3.959 -29.097 1.00 74.52 C ATOM 0 H LEU A 65 3.980 -7.569 -31.175 1.00 4.21 H new ATOM 0 HA LEU A 65 6.421 -6.545 -32.160 1.00 64.35 H new ATOM 0 HB2 LEU A 65 5.216 -6.796 -29.382 1.00 64.45 H new ATOM 0 HB3 LEU A 65 6.801 -6.090 -29.633 1.00 64.45 H new ATOM 0 HG LEU A 65 5.717 -4.384 -31.167 1.00 62.40 H new ATOM 0 HD11 LEU A 65 3.295 -3.952 -30.972 1.00 13.31 H new ATOM 0 HD12 LEU A 65 3.653 -5.511 -31.752 1.00 13.31 H new ATOM 0 HD13 LEU A 65 3.111 -5.468 -30.058 1.00 13.31 H new ATOM 0 HD21 LEU A 65 4.816 -2.993 -29.292 1.00 74.52 H new ATOM 0 HD22 LEU A 65 4.781 -4.442 -28.259 1.00 74.52 H new ATOM 0 HD23 LEU A 65 6.335 -3.811 -28.854 1.00 74.52 H new ATOM 1019 N HIS A 66 6.605 -9.411 -30.501 1.00 53.54 N ATOM 1020 CA HIS A 66 7.431 -10.617 -30.263 1.00 51.21 C ATOM 1021 C HIS A 66 7.733 -11.367 -31.585 1.00 73.22 C ATOM 1022 O HIS A 66 8.716 -12.108 -31.665 1.00 64.23 O ATOM 1023 CB HIS A 66 6.728 -11.569 -29.259 1.00 62.32 C ATOM 1024 CG HIS A 66 6.703 -11.078 -27.838 1.00 4.45 C ATOM 1025 ND1 HIS A 66 7.668 -11.406 -26.915 1.00 43.22 N ATOM 1026 CD2 HIS A 66 5.800 -10.307 -27.177 1.00 40.14 C ATOM 1027 CE1 HIS A 66 7.342 -10.854 -25.750 1.00 21.52 C ATOM 1028 NE2 HIS A 66 6.213 -10.169 -25.842 1.00 52.25 N ATOM 0 H HIS A 66 5.634 -9.518 -30.209 1.00 53.54 H new ATOM 0 HA HIS A 66 8.379 -10.288 -29.837 1.00 51.21 H new ATOM 0 HB2 HIS A 66 5.703 -11.731 -29.591 1.00 62.32 H new ATOM 0 HB3 HIS A 66 7.229 -12.537 -29.286 1.00 62.32 H new ATOM 0 HD1 HIS A 66 8.494 -11.976 -27.094 1.00 43.22 H new ATOM 0 HD2 HIS A 66 4.910 -9.872 -27.608 1.00 40.14 H new ATOM 0 HE1 HIS A 66 7.923 -10.952 -24.845 1.00 21.52 H new