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 -157:sc= -2.31! USER MOD Set 1.2: A 49 CYS SG : rot -158:sc= 0.82 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -0.0527 K(o=-3.7,f=-17!) USER MOD Set 1.4: A 66 HIS : no HE2:sc= -2.11! C(o=-3.7!,f=-11!) USER MOD Set 2.1: A 54 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 35 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0378) USER MOD Single : A 37 SER OG : rot -97:sc= 0.452 USER MOD Single : A 45 HIS : no HD1:sc= -0.378 X(o=-0.38,f=-0.5) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.011) 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 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -1.47! C(o=-1.5!,f=-4.2!) USER MOD Single : A 64 LYS NZ :NH3+ 171:sc= -0.0416 (180deg=-0.19) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -22.838 -6.017 -35.685 1.00 44.22 N ATOM 435 CA VAL A 30 -21.501 -5.689 -35.137 1.00 1.13 C ATOM 436 C VAL A 30 -21.479 -5.876 -33.595 1.00 72.23 C ATOM 437 O VAL A 30 -20.451 -6.240 -33.021 1.00 41.15 O ATOM 438 CB VAL A 30 -21.037 -4.230 -35.533 1.00 45.03 C ATOM 439 CG1 VAL A 30 -21.861 -3.129 -34.835 1.00 52.44 C ATOM 440 CG2 VAL A 30 -19.523 -4.034 -35.284 1.00 61.54 C ATOM 0 HA VAL A 30 -20.789 -6.384 -35.583 1.00 1.13 H new ATOM 0 HB VAL A 30 -21.224 -4.129 -36.602 1.00 45.03 H new ATOM 0 HG11 VAL A 30 -21.497 -2.150 -35.146 1.00 52.44 H new ATOM 0 HG12 VAL A 30 -22.911 -3.230 -35.111 1.00 52.44 H new ATOM 0 HG13 VAL A 30 -21.759 -3.228 -33.754 1.00 52.44 H new ATOM 0 HG21 VAL A 30 -19.236 -3.021 -35.566 1.00 61.54 H new ATOM 0 HG22 VAL A 30 -19.304 -4.192 -34.228 1.00 61.54 H new ATOM 0 HG23 VAL A 30 -18.960 -4.751 -35.882 1.00 61.54 H new ATOM 450 N LEU A 31 -22.647 -5.653 -32.954 1.00 53.41 N ATOM 451 CA LEU A 31 -22.848 -5.876 -31.505 1.00 11.40 C ATOM 452 C LEU A 31 -22.947 -7.391 -31.204 1.00 2.13 C ATOM 453 O LEU A 31 -22.451 -7.873 -30.180 1.00 42.24 O ATOM 454 CB LEU A 31 -24.122 -5.115 -31.034 1.00 62.22 C ATOM 455 CG LEU A 31 -24.520 -5.268 -29.529 1.00 65.43 C ATOM 456 CD1 LEU A 31 -23.378 -4.837 -28.592 1.00 75.43 C ATOM 457 CD2 LEU A 31 -25.819 -4.498 -29.211 1.00 11.11 C ATOM 0 H LEU A 31 -23.482 -5.311 -33.430 1.00 53.41 H new ATOM 0 HA LEU A 31 -21.993 -5.487 -30.952 1.00 11.40 H new ATOM 0 HB2 LEU A 31 -23.980 -4.054 -31.242 1.00 62.22 H new ATOM 0 HB3 LEU A 31 -24.962 -5.449 -31.643 1.00 62.22 H new ATOM 0 HG LEU A 31 -24.707 -6.327 -29.351 1.00 65.43 H new ATOM 0 HD11 LEU A 31 -23.693 -4.958 -27.555 1.00 75.43 H new ATOM 0 HD12 LEU A 31 -22.501 -5.456 -28.779 1.00 75.43 H new ATOM 0 HD13 LEU A 31 -23.131 -3.792 -28.777 1.00 75.43 H new ATOM 0 HD21 LEU A 31 -26.068 -4.624 -28.157 1.00 11.11 H new ATOM 0 HD22 LEU A 31 -25.676 -3.439 -29.425 1.00 11.11 H new ATOM 0 HD23 LEU A 31 -26.632 -4.886 -29.825 1.00 11.11 H new ATOM 469 N MET A 32 -23.568 -8.126 -32.135 1.00 64.24 N ATOM 470 CA MET A 32 -23.709 -9.597 -32.068 1.00 15.21 C ATOM 471 C MET A 32 -22.327 -10.294 -32.200 1.00 41.21 C ATOM 472 O MET A 32 -22.058 -11.304 -31.540 1.00 50.40 O ATOM 473 CB MET A 32 -24.685 -10.026 -33.196 1.00 63.32 C ATOM 474 CG MET A 32 -24.964 -11.527 -33.325 1.00 32.51 C ATOM 475 SD MET A 32 -25.740 -12.239 -31.858 1.00 3.34 S ATOM 476 CE MET A 32 -26.091 -13.906 -32.423 1.00 52.03 C ATOM 0 H MET A 32 -23.993 -7.717 -32.967 1.00 64.24 H new ATOM 0 HA MET A 32 -24.111 -9.901 -31.101 1.00 15.21 H new ATOM 0 HB2 MET A 32 -25.635 -9.515 -33.038 1.00 63.32 H new ATOM 0 HB3 MET A 32 -24.286 -9.670 -34.146 1.00 63.32 H new ATOM 0 HG2 MET A 32 -25.609 -11.697 -34.187 1.00 32.51 H new ATOM 0 HG3 MET A 32 -24.027 -12.048 -33.521 1.00 32.51 H new ATOM 0 HE1 MET A 32 -26.572 -14.468 -31.622 1.00 52.03 H new ATOM 0 HE2 MET A 32 -26.754 -13.865 -33.287 1.00 52.03 H new ATOM 0 HE3 MET A 32 -25.160 -14.399 -32.703 1.00 52.03 H new ATOM 486 N VAL A 33 -21.458 -9.721 -33.056 1.00 51.44 N ATOM 487 CA VAL A 33 -20.059 -10.175 -33.242 1.00 20.03 C ATOM 488 C VAL A 33 -19.172 -9.687 -32.062 1.00 43.22 C ATOM 489 O VAL A 33 -18.176 -10.334 -31.706 1.00 50.22 O ATOM 490 CB VAL A 33 -19.477 -9.685 -34.627 1.00 53.12 C ATOM 491 CG1 VAL A 33 -18.033 -10.177 -34.850 1.00 5.41 C ATOM 492 CG2 VAL A 33 -20.378 -10.122 -35.807 1.00 24.02 C ATOM 0 H VAL A 33 -21.705 -8.925 -33.643 1.00 51.44 H new ATOM 0 HA VAL A 33 -20.053 -11.265 -33.251 1.00 20.03 H new ATOM 0 HB VAL A 33 -19.460 -8.596 -34.590 1.00 53.12 H new ATOM 0 HG11 VAL A 33 -17.671 -9.818 -35.813 1.00 5.41 H new ATOM 0 HG12 VAL A 33 -17.392 -9.795 -34.056 1.00 5.41 H new ATOM 0 HG13 VAL A 33 -18.014 -11.267 -34.838 1.00 5.41 H new ATOM 0 HG21 VAL A 33 -19.948 -9.768 -36.744 1.00 24.02 H new ATOM 0 HG22 VAL A 33 -20.448 -11.210 -35.828 1.00 24.02 H new ATOM 0 HG23 VAL A 33 -21.374 -9.697 -35.682 1.00 24.02 H new ATOM 502 N HIS A 34 -19.550 -8.527 -31.473 1.00 23.44 N ATOM 503 CA HIS A 34 -18.872 -7.942 -30.279 1.00 51.02 C ATOM 504 C HIS A 34 -18.919 -8.911 -29.074 1.00 51.33 C ATOM 505 O HIS A 34 -18.061 -8.864 -28.196 1.00 41.30 O ATOM 506 CB HIS A 34 -19.524 -6.577 -29.908 1.00 14.13 C ATOM 507 CG HIS A 34 -18.845 -5.787 -28.815 1.00 34.02 C ATOM 508 ND1 HIS A 34 -19.076 -6.002 -27.471 1.00 3.22 N ATOM 509 CD2 HIS A 34 -17.963 -4.754 -28.871 1.00 61.44 C ATOM 510 CE1 HIS A 34 -18.379 -5.139 -26.762 1.00 21.44 C ATOM 511 NE2 HIS A 34 -17.697 -4.377 -27.585 1.00 62.01 N ATOM 0 H HIS A 34 -20.333 -7.966 -31.808 1.00 23.44 H new ATOM 0 HA HIS A 34 -17.824 -7.777 -30.531 1.00 51.02 H new ATOM 0 HB2 HIS A 34 -19.559 -5.959 -30.805 1.00 14.13 H new ATOM 0 HB3 HIS A 34 -20.555 -6.761 -29.607 1.00 14.13 H new ATOM 0 HD2 HIS A 34 -17.549 -4.313 -29.766 1.00 61.44 H new ATOM 0 HE1 HIS A 34 -18.370 -5.070 -25.684 1.00 21.44 H new ATOM 0 HE2 HIS A 34 -17.068 -3.623 -27.308 1.00 62.01 H new ATOM 520 N LYS A 35 -19.953 -9.772 -29.057 1.00 25.35 N ATOM 521 CA LYS A 35 -20.126 -10.846 -28.051 1.00 63.43 C ATOM 522 C LYS A 35 -18.972 -11.884 -28.134 1.00 65.33 C ATOM 523 O LYS A 35 -18.573 -12.476 -27.127 1.00 61.20 O ATOM 524 CB LYS A 35 -21.499 -11.535 -28.300 1.00 63.22 C ATOM 525 CG LYS A 35 -21.938 -12.549 -27.222 1.00 34.24 C ATOM 526 CD LYS A 35 -23.230 -13.297 -27.626 1.00 5.01 C ATOM 527 CE LYS A 35 -23.764 -14.223 -26.523 1.00 13.24 C ATOM 528 NZ LYS A 35 -24.249 -13.458 -25.334 1.00 52.11 N ATOM 0 H LYS A 35 -20.703 -9.744 -29.748 1.00 25.35 H new ATOM 0 HA LYS A 35 -20.100 -10.414 -27.051 1.00 63.43 H new ATOM 0 HB2 LYS A 35 -22.264 -10.763 -28.381 1.00 63.22 H new ATOM 0 HB3 LYS A 35 -21.460 -12.047 -29.261 1.00 63.22 H new ATOM 0 HG2 LYS A 35 -21.138 -13.270 -27.055 1.00 34.24 H new ATOM 0 HG3 LYS A 35 -22.100 -12.028 -26.278 1.00 34.24 H new ATOM 0 HD2 LYS A 35 -23.999 -12.568 -27.883 1.00 5.01 H new ATOM 0 HD3 LYS A 35 -23.036 -13.885 -28.523 1.00 5.01 H new ATOM 0 HE2 LYS A 35 -24.578 -14.828 -26.921 1.00 13.24 H new ATOM 0 HE3 LYS A 35 -22.977 -14.911 -26.215 1.00 13.24 H new ATOM 0 HZ1 LYS A 35 -24.693 -14.112 -24.658 1.00 52.11 H new ATOM 0 HZ2 LYS A 35 -23.446 -12.980 -24.877 1.00 52.11 H new ATOM 0 HZ3 LYS A 35 -24.946 -12.749 -25.638 1.00 52.11 H new ATOM 542 N ARG A 36 -18.464 -12.094 -29.362 1.00 74.30 N ATOM 543 CA ARG A 36 -17.405 -13.085 -29.670 1.00 30.20 C ATOM 544 C ARG A 36 -15.977 -12.562 -29.391 1.00 42.52 C ATOM 545 O ARG A 36 -15.011 -13.329 -29.537 1.00 74.23 O ATOM 546 CB ARG A 36 -17.530 -13.527 -31.155 1.00 4.32 C ATOM 547 CG ARG A 36 -18.931 -14.034 -31.556 1.00 53.33 C ATOM 548 CD ARG A 36 -19.418 -15.218 -30.696 1.00 42.51 C ATOM 549 NE ARG A 36 -20.727 -15.713 -31.149 1.00 15.13 N ATOM 550 CZ ARG A 36 -21.038 -17.000 -31.382 1.00 12.32 C ATOM 551 NH1 ARG A 36 -20.140 -17.973 -31.196 1.00 22.24 N ATOM 552 NH2 ARG A 36 -22.251 -17.301 -31.822 1.00 73.11 N ATOM 0 H ARG A 36 -18.779 -11.576 -30.182 1.00 74.30 H new ATOM 0 HA ARG A 36 -17.557 -13.934 -29.003 1.00 30.20 H new ATOM 0 HB2 ARG A 36 -17.265 -12.685 -31.795 1.00 4.32 H new ATOM 0 HB3 ARG A 36 -16.803 -14.316 -31.349 1.00 4.32 H new ATOM 0 HG2 ARG A 36 -19.645 -13.214 -31.472 1.00 53.33 H new ATOM 0 HG3 ARG A 36 -18.915 -14.336 -32.603 1.00 53.33 H new ATOM 0 HD2 ARG A 36 -18.687 -16.026 -30.741 1.00 42.51 H new ATOM 0 HD3 ARG A 36 -19.487 -14.907 -29.653 1.00 42.51 H new ATOM 0 HE ARG A 36 -21.461 -15.021 -31.299 1.00 15.13 H new ATOM 0 HH11 ARG A 36 -19.200 -17.745 -30.872 1.00 22.24 H new ATOM 0 HH12 ARG A 36 -20.395 -18.944 -31.378 1.00 22.24 H new ATOM 0 HH21 ARG A 36 -22.935 -16.561 -31.980 1.00 73.11 H new ATOM 0 HH22 ARG A 36 -22.501 -18.273 -32.003 1.00 73.11 H new ATOM 566 N SER A 37 -15.861 -11.262 -29.013 1.00 63.11 N ATOM 567 CA SER A 37 -14.565 -10.544 -28.835 1.00 34.43 C ATOM 568 C SER A 37 -13.551 -11.331 -27.981 1.00 71.34 C ATOM 569 O SER A 37 -12.356 -11.390 -28.301 1.00 21.34 O ATOM 570 CB SER A 37 -14.826 -9.175 -28.176 1.00 43.24 C ATOM 571 OG SER A 37 -15.471 -9.332 -26.919 1.00 71.03 O ATOM 0 H SER A 37 -16.672 -10.674 -28.820 1.00 63.11 H new ATOM 0 HA SER A 37 -14.128 -10.425 -29.826 1.00 34.43 H new ATOM 0 HB2 SER A 37 -13.883 -8.646 -28.042 1.00 43.24 H new ATOM 0 HB3 SER A 37 -15.444 -8.563 -28.833 1.00 43.24 H new ATOM 0 HG SER A 37 -16.438 -9.219 -27.031 1.00 71.03 H new ATOM 669 N PHE A 44 -5.568 -14.274 -22.130 1.00 35.31 N ATOM 670 CA PHE A 44 -5.080 -12.971 -22.636 1.00 54.02 C ATOM 671 C PHE A 44 -3.770 -12.561 -21.929 1.00 31.22 C ATOM 672 O PHE A 44 -3.292 -11.425 -22.062 1.00 62.31 O ATOM 673 CB PHE A 44 -6.180 -11.898 -22.466 1.00 21.04 C ATOM 674 CG PHE A 44 -7.477 -12.226 -23.195 1.00 44.23 C ATOM 675 CD1 PHE A 44 -7.618 -11.956 -24.556 1.00 42.35 C ATOM 676 CD2 PHE A 44 -8.545 -12.841 -22.533 1.00 42.05 C ATOM 677 CE1 PHE A 44 -8.782 -12.274 -25.224 1.00 62.42 C ATOM 678 CE2 PHE A 44 -9.706 -13.160 -23.207 1.00 51.32 C ATOM 679 CZ PHE A 44 -9.821 -12.882 -24.555 1.00 14.32 C ATOM 0 HA PHE A 44 -4.855 -13.064 -23.698 1.00 54.02 H new ATOM 0 HB2 PHE A 44 -6.392 -11.774 -21.404 1.00 21.04 H new ATOM 0 HB3 PHE A 44 -5.802 -10.942 -22.829 1.00 21.04 H new ATOM 0 HD1 PHE A 44 -6.805 -11.492 -25.094 1.00 42.35 H new ATOM 0 HD2 PHE A 44 -8.460 -13.069 -21.481 1.00 42.05 H new ATOM 0 HE1 PHE A 44 -8.879 -12.045 -26.275 1.00 62.42 H new ATOM 0 HE2 PHE A 44 -10.525 -13.627 -22.680 1.00 51.32 H new ATOM 0 HZ PHE A 44 -10.726 -13.141 -25.085 1.00 14.32 H new ATOM 689 N HIS A 45 -3.192 -13.514 -21.186 1.00 33.21 N ATOM 690 CA HIS A 45 -1.868 -13.399 -20.589 1.00 53.42 C ATOM 691 C HIS A 45 -0.818 -13.941 -21.574 1.00 53.12 C ATOM 692 O HIS A 45 -0.873 -15.116 -21.964 1.00 24.52 O ATOM 693 CB HIS A 45 -1.819 -14.186 -19.258 1.00 4.33 C ATOM 694 CG HIS A 45 -0.468 -14.209 -18.591 1.00 62.54 C ATOM 695 ND1 HIS A 45 0.525 -15.092 -18.955 1.00 4.44 N ATOM 696 CD2 HIS A 45 0.059 -13.453 -17.597 1.00 0.40 C ATOM 697 CE1 HIS A 45 1.586 -14.886 -18.214 1.00 75.14 C ATOM 698 NE2 HIS A 45 1.333 -13.898 -17.388 1.00 51.45 N ATOM 0 H HIS A 45 -3.648 -14.404 -20.983 1.00 33.21 H new ATOM 0 HA HIS A 45 -1.651 -12.352 -20.378 1.00 53.42 H new ATOM 0 HB2 HIS A 45 -2.543 -13.752 -18.568 1.00 4.33 H new ATOM 0 HB3 HIS A 45 -2.134 -15.212 -19.446 1.00 4.33 H new ATOM 0 HD2 HIS A 45 -0.435 -12.650 -17.070 1.00 0.40 H new ATOM 0 HE1 HIS A 45 2.513 -15.437 -18.273 1.00 75.14 H new ATOM 0 HE2 HIS A 45 1.985 -13.522 -16.699 1.00 51.45 H new ATOM 707 N CYS A 46 0.118 -13.069 -21.973 1.00 54.03 N ATOM 708 CA CYS A 46 1.272 -13.441 -22.796 1.00 13.31 C ATOM 709 C CYS A 46 2.276 -14.230 -21.932 1.00 74.03 C ATOM 710 O CYS A 46 2.948 -13.658 -21.056 1.00 44.34 O ATOM 711 CB CYS A 46 1.926 -12.182 -23.401 1.00 14.11 C ATOM 712 SG CYS A 46 3.364 -12.518 -24.460 1.00 4.32 S ATOM 0 H CYS A 46 0.093 -12.079 -21.731 1.00 54.03 H new ATOM 0 HA CYS A 46 0.946 -14.073 -23.622 1.00 13.31 H new ATOM 0 HB2 CYS A 46 1.179 -11.644 -23.984 1.00 14.11 H new ATOM 0 HB3 CYS A 46 2.234 -11.522 -22.590 1.00 14.11 H new ATOM 0 HG CYS A 46 4.113 -11.457 -24.524 1.00 4.32 H new ATOM 717 N ASN A 47 2.314 -15.555 -22.159 1.00 60.21 N ATOM 718 CA ASN A 47 3.110 -16.508 -21.360 1.00 2.53 C ATOM 719 C ASN A 47 4.628 -16.326 -21.616 1.00 61.13 C ATOM 720 O ASN A 47 5.032 -15.923 -22.718 1.00 62.32 O ATOM 721 CB ASN A 47 2.661 -17.959 -21.689 1.00 63.35 C ATOM 722 CG ASN A 47 3.295 -19.026 -20.780 1.00 34.21 C ATOM 723 OD1 ASN A 47 4.374 -19.555 -21.062 1.00 22.43 O ATOM 724 ND2 ASN A 47 2.622 -19.351 -19.682 1.00 11.23 N ATOM 0 H ASN A 47 1.788 -16.001 -22.910 1.00 60.21 H new ATOM 0 HA ASN A 47 2.936 -16.311 -20.302 1.00 2.53 H new ATOM 0 HB2 ASN A 47 1.576 -18.022 -21.605 1.00 63.35 H new ATOM 0 HB3 ASN A 47 2.914 -18.181 -22.726 1.00 63.35 H new ATOM 0 HD21 ASN A 47 2.995 -20.055 -19.045 1.00 11.23 H new ATOM 0 HD22 ASN A 47 1.733 -18.896 -19.476 1.00 11.23 H new ATOM 731 N GLN A 48 5.443 -16.592 -20.562 1.00 61.25 N ATOM 732 CA GLN A 48 6.928 -16.574 -20.611 1.00 5.12 C ATOM 733 C GLN A 48 7.478 -15.168 -21.007 1.00 74.44 C ATOM 734 O GLN A 48 8.633 -15.017 -21.428 1.00 3.13 O ATOM 735 CB GLN A 48 7.446 -17.706 -21.562 1.00 50.43 C ATOM 736 CG GLN A 48 8.950 -18.035 -21.427 1.00 13.33 C ATOM 737 CD GLN A 48 9.415 -19.107 -22.410 1.00 72.15 C ATOM 738 OE1 GLN A 48 9.821 -18.802 -23.535 1.00 52.04 O ATOM 739 NE2 GLN A 48 9.371 -20.366 -21.993 1.00 73.33 N ATOM 0 H GLN A 48 5.080 -16.829 -19.639 1.00 61.25 H new ATOM 0 HA GLN A 48 7.310 -16.775 -19.610 1.00 5.12 H new ATOM 0 HB2 GLN A 48 6.872 -18.613 -21.369 1.00 50.43 H new ATOM 0 HB3 GLN A 48 7.244 -17.414 -22.593 1.00 50.43 H new ATOM 0 HG2 GLN A 48 9.531 -17.127 -21.586 1.00 13.33 H new ATOM 0 HG3 GLN A 48 9.154 -18.369 -20.410 1.00 13.33 H new ATOM 0 HE21 GLN A 48 9.029 -20.581 -21.056 1.00 73.33 H new ATOM 0 HE22 GLN A 48 9.679 -21.118 -22.609 1.00 73.33 H new ATOM 748 N CYS A 49 6.636 -14.136 -20.825 1.00 1.15 N ATOM 749 CA CYS A 49 6.950 -12.743 -21.190 1.00 3.21 C ATOM 750 C CYS A 49 6.798 -11.821 -19.979 1.00 12.12 C ATOM 751 O CYS A 49 7.718 -11.059 -19.654 1.00 15.42 O ATOM 752 CB CYS A 49 6.010 -12.288 -22.322 1.00 61.31 C ATOM 753 SG CYS A 49 6.248 -10.582 -22.913 1.00 72.13 S ATOM 0 H CYS A 49 5.708 -14.247 -20.416 1.00 1.15 H new ATOM 0 HA CYS A 49 7.984 -12.690 -21.531 1.00 3.21 H new ATOM 0 HB2 CYS A 49 6.135 -12.966 -23.167 1.00 61.31 H new ATOM 0 HB3 CYS A 49 4.981 -12.393 -21.978 1.00 61.31 H new ATOM 0 HG CYS A 49 5.158 -10.165 -23.485 1.00 72.13 H new ATOM 758 N GLY A 50 5.639 -11.921 -19.311 1.00 60.04 N ATOM 759 CA GLY A 50 5.300 -11.052 -18.177 1.00 32.32 C ATOM 760 C GLY A 50 4.361 -9.936 -18.605 1.00 21.33 C ATOM 761 O GLY A 50 4.617 -8.754 -18.355 1.00 22.32 O ATOM 0 H GLY A 50 4.915 -12.602 -19.541 1.00 60.04 H new ATOM 0 HA2 GLY A 50 4.833 -11.643 -17.389 1.00 32.32 H new ATOM 0 HA3 GLY A 50 6.211 -10.625 -17.757 1.00 32.32 H new ATOM 765 N ALA A 51 3.277 -10.324 -19.288 1.00 75.11 N ATOM 766 CA ALA A 51 2.237 -9.401 -19.760 1.00 3.44 C ATOM 767 C ALA A 51 0.864 -10.060 -19.622 1.00 62.13 C ATOM 768 O ALA A 51 0.730 -11.271 -19.834 1.00 11.41 O ATOM 769 CB ALA A 51 2.502 -8.988 -21.214 1.00 11.15 C ATOM 0 H ALA A 51 3.095 -11.298 -19.531 1.00 75.11 H new ATOM 0 HA ALA A 51 2.256 -8.499 -19.148 1.00 3.44 H new ATOM 0 HB1 ALA A 51 1.721 -8.304 -21.546 1.00 11.15 H new ATOM 0 HB2 ALA A 51 3.471 -8.493 -21.281 1.00 11.15 H new ATOM 0 HB3 ALA A 51 2.503 -9.874 -21.849 1.00 11.15 H new ATOM 775 N SER A 52 -0.144 -9.254 -19.280 1.00 21.31 N ATOM 776 CA SER A 52 -1.544 -9.698 -19.133 1.00 42.35 C ATOM 777 C SER A 52 -2.480 -8.602 -19.670 1.00 21.20 C ATOM 778 O SER A 52 -2.247 -7.411 -19.421 1.00 11.30 O ATOM 779 CB SER A 52 -1.859 -10.021 -17.650 1.00 41.40 C ATOM 780 OG SER A 52 -1.487 -8.953 -16.791 1.00 25.32 O ATOM 0 H SER A 52 -0.015 -8.260 -19.093 1.00 21.31 H new ATOM 0 HA SER A 52 -1.699 -10.610 -19.709 1.00 42.35 H new ATOM 0 HB2 SER A 52 -2.924 -10.223 -17.540 1.00 41.40 H new ATOM 0 HB3 SER A 52 -1.330 -10.927 -17.354 1.00 41.40 H new ATOM 0 HG SER A 52 -1.701 -9.189 -15.864 1.00 25.32 H new ATOM 786 N PHE A 53 -3.531 -9.008 -20.409 1.00 11.11 N ATOM 787 CA PHE A 53 -4.468 -8.078 -21.083 1.00 42.43 C ATOM 788 C PHE A 53 -5.914 -8.504 -20.815 1.00 63.34 C ATOM 789 O PHE A 53 -6.147 -9.594 -20.286 1.00 74.21 O ATOM 790 CB PHE A 53 -4.169 -8.054 -22.610 1.00 0.21 C ATOM 791 CG PHE A 53 -2.721 -7.675 -22.921 1.00 75.12 C ATOM 792 CD1 PHE A 53 -2.292 -6.351 -22.787 1.00 75.23 C ATOM 793 CD2 PHE A 53 -1.781 -8.639 -23.284 1.00 73.23 C ATOM 794 CE1 PHE A 53 -0.977 -6.005 -23.022 1.00 11.30 C ATOM 795 CE2 PHE A 53 -0.469 -8.290 -23.507 1.00 72.50 C ATOM 796 CZ PHE A 53 -0.067 -6.972 -23.378 1.00 23.04 C ATOM 0 H PHE A 53 -3.757 -9.991 -20.558 1.00 11.11 H new ATOM 0 HA PHE A 53 -4.332 -7.072 -20.686 1.00 42.43 H new ATOM 0 HB2 PHE A 53 -4.382 -9.035 -23.033 1.00 0.21 H new ATOM 0 HB3 PHE A 53 -4.839 -7.345 -23.096 1.00 0.21 H new ATOM 0 HD1 PHE A 53 -2.999 -5.589 -22.496 1.00 75.23 H new ATOM 0 HD2 PHE A 53 -2.086 -9.670 -23.391 1.00 73.23 H new ATOM 0 HE1 PHE A 53 -0.663 -4.976 -22.926 1.00 11.30 H new ATOM 0 HE2 PHE A 53 0.250 -9.047 -23.784 1.00 72.50 H new ATOM 0 HZ PHE A 53 0.963 -6.703 -23.557 1.00 23.04 H new ATOM 806 N THR A 54 -6.877 -7.635 -21.157 1.00 20.14 N ATOM 807 CA THR A 54 -8.313 -7.939 -21.003 1.00 40.21 C ATOM 808 C THR A 54 -8.955 -8.241 -22.370 1.00 71.54 C ATOM 809 O THR A 54 -9.730 -9.194 -22.496 1.00 44.03 O ATOM 810 CB THR A 54 -9.072 -6.778 -20.262 1.00 54.34 C ATOM 811 OG1 THR A 54 -10.465 -7.095 -20.114 1.00 14.12 O ATOM 812 CG2 THR A 54 -8.928 -5.416 -20.971 1.00 24.44 C ATOM 0 H THR A 54 -6.689 -6.710 -21.544 1.00 20.14 H new ATOM 0 HA THR A 54 -8.401 -8.831 -20.382 1.00 40.21 H new ATOM 0 HB THR A 54 -8.605 -6.688 -19.281 1.00 54.34 H new ATOM 0 HG1 THR A 54 -10.920 -6.362 -19.650 1.00 14.12 H new ATOM 0 HG21 THR A 54 -9.473 -4.655 -20.412 1.00 24.44 H new ATOM 0 HG22 THR A 54 -7.874 -5.142 -21.023 1.00 24.44 H new ATOM 0 HG23 THR A 54 -9.335 -5.486 -21.980 1.00 24.44 H new ATOM 820 N GLN A 55 -8.617 -7.435 -23.393 1.00 25.43 N ATOM 821 CA GLN A 55 -9.186 -7.583 -24.745 1.00 62.31 C ATOM 822 C GLN A 55 -8.217 -8.339 -25.663 1.00 20.24 C ATOM 823 O GLN A 55 -7.004 -8.403 -25.411 1.00 74.43 O ATOM 824 CB GLN A 55 -9.509 -6.200 -25.372 1.00 35.41 C ATOM 825 CG GLN A 55 -10.431 -5.281 -24.542 1.00 73.53 C ATOM 826 CD GLN A 55 -11.801 -5.888 -24.248 1.00 21.10 C ATOM 827 OE1 GLN A 55 -12.012 -6.518 -23.209 1.00 72.35 O ATOM 828 NE2 GLN A 55 -12.737 -5.715 -25.165 1.00 63.30 N ATOM 0 H GLN A 55 -7.948 -6.670 -23.308 1.00 25.43 H new ATOM 0 HA GLN A 55 -10.110 -8.152 -24.648 1.00 62.31 H new ATOM 0 HB2 GLN A 55 -8.570 -5.675 -25.550 1.00 35.41 H new ATOM 0 HB3 GLN A 55 -9.972 -6.363 -26.345 1.00 35.41 H new ATOM 0 HG2 GLN A 55 -9.939 -5.044 -23.599 1.00 73.53 H new ATOM 0 HG3 GLN A 55 -10.567 -4.340 -25.076 1.00 73.53 H new ATOM 0 HE21 GLN A 55 -12.529 -5.188 -26.013 1.00 63.30 H new ATOM 0 HE22 GLN A 55 -13.668 -6.108 -25.024 1.00 63.30 H new ATOM 837 N LYS A 56 -8.790 -8.890 -26.743 1.00 2.25 N ATOM 838 CA LYS A 56 -8.051 -9.568 -27.818 1.00 13.44 C ATOM 839 C LYS A 56 -7.222 -8.556 -28.629 1.00 63.01 C ATOM 840 O LYS A 56 -6.163 -8.901 -29.115 1.00 63.41 O ATOM 841 CB LYS A 56 -9.057 -10.321 -28.727 1.00 13.32 C ATOM 842 CG LYS A 56 -8.413 -11.177 -29.833 1.00 55.02 C ATOM 843 CD LYS A 56 -9.458 -11.806 -30.780 1.00 5.21 C ATOM 844 CE LYS A 56 -8.822 -12.609 -31.915 1.00 5.41 C ATOM 845 NZ LYS A 56 -9.840 -13.137 -32.869 1.00 52.33 N ATOM 0 H LYS A 56 -9.798 -8.877 -26.897 1.00 2.25 H new ATOM 0 HA LYS A 56 -7.355 -10.287 -27.385 1.00 13.44 H new ATOM 0 HB2 LYS A 56 -9.677 -10.965 -28.103 1.00 13.32 H new ATOM 0 HB3 LYS A 56 -9.721 -9.592 -29.192 1.00 13.32 H new ATOM 0 HG2 LYS A 56 -7.728 -10.559 -30.413 1.00 55.02 H new ATOM 0 HG3 LYS A 56 -7.819 -11.968 -29.376 1.00 55.02 H new ATOM 0 HD2 LYS A 56 -10.117 -12.457 -30.205 1.00 5.21 H new ATOM 0 HD3 LYS A 56 -10.079 -11.017 -31.203 1.00 5.21 H new ATOM 0 HE2 LYS A 56 -8.115 -11.978 -32.453 1.00 5.41 H new ATOM 0 HE3 LYS A 56 -8.253 -13.439 -31.496 1.00 5.41 H new ATOM 0 HZ1 LYS A 56 -9.365 -13.675 -33.622 1.00 52.33 H new ATOM 0 HZ2 LYS A 56 -10.500 -13.761 -32.362 1.00 52.33 H new ATOM 0 HZ3 LYS A 56 -10.366 -12.344 -33.289 1.00 52.33 H new ATOM 859 N GLY A 57 -7.716 -7.306 -28.746 1.00 72.44 N ATOM 860 CA GLY A 57 -6.994 -6.247 -29.477 1.00 62.41 C ATOM 861 C GLY A 57 -5.636 -5.910 -28.850 1.00 61.12 C ATOM 862 O GLY A 57 -4.661 -5.638 -29.563 1.00 11.10 O ATOM 0 H GLY A 57 -8.606 -7.008 -28.346 1.00 72.44 H new ATOM 0 HA2 GLY A 57 -6.844 -6.563 -30.509 1.00 62.41 H new ATOM 0 HA3 GLY A 57 -7.609 -5.348 -29.505 1.00 62.41 H new ATOM 866 N ASN A 58 -5.585 -5.948 -27.505 1.00 3.24 N ATOM 867 CA ASN A 58 -4.353 -5.676 -26.730 1.00 53.02 C ATOM 868 C ASN A 58 -3.400 -6.880 -26.795 1.00 11.13 C ATOM 869 O ASN A 58 -2.178 -6.713 -26.896 1.00 64.51 O ATOM 870 CB ASN A 58 -4.690 -5.358 -25.252 1.00 14.05 C ATOM 871 CG ASN A 58 -5.685 -4.215 -25.087 1.00 33.30 C ATOM 872 OD1 ASN A 58 -6.888 -4.437 -25.020 1.00 40.03 O ATOM 873 ND2 ASN A 58 -5.199 -2.980 -25.019 1.00 1.12 N ATOM 0 H ASN A 58 -6.394 -6.167 -26.923 1.00 3.24 H new ATOM 0 HA ASN A 58 -3.864 -4.808 -27.173 1.00 53.02 H new ATOM 0 HB2 ASN A 58 -5.095 -6.253 -24.780 1.00 14.05 H new ATOM 0 HB3 ASN A 58 -3.770 -5.107 -24.724 1.00 14.05 H new ATOM 0 HD21 ASN A 58 -5.832 -2.188 -24.908 1.00 1.12 H new ATOM 0 HD22 ASN A 58 -4.193 -2.824 -25.077 1.00 1.12 H new ATOM 880 N LEU A 59 -3.989 -8.093 -26.740 1.00 33.01 N ATOM 881 CA LEU A 59 -3.235 -9.357 -26.796 1.00 25.13 C ATOM 882 C LEU A 59 -2.531 -9.494 -28.164 1.00 41.03 C ATOM 883 O LEU A 59 -1.321 -9.696 -28.213 1.00 12.00 O ATOM 884 CB LEU A 59 -4.169 -10.574 -26.540 1.00 31.34 C ATOM 885 CG LEU A 59 -3.473 -11.978 -26.545 1.00 34.23 C ATOM 886 CD1 LEU A 59 -2.423 -12.099 -25.419 1.00 1.23 C ATOM 887 CD2 LEU A 59 -4.505 -13.130 -26.485 1.00 65.53 C ATOM 0 H LEU A 59 -4.997 -8.221 -26.656 1.00 33.01 H new ATOM 0 HA LEU A 59 -2.480 -9.342 -26.010 1.00 25.13 H new ATOM 0 HB2 LEU A 59 -4.660 -10.436 -25.577 1.00 31.34 H new ATOM 0 HB3 LEU A 59 -4.951 -10.574 -27.299 1.00 31.34 H new ATOM 0 HG LEU A 59 -2.943 -12.068 -27.493 1.00 34.23 H new ATOM 0 HD11 LEU A 59 -1.963 -13.086 -25.455 1.00 1.23 H new ATOM 0 HD12 LEU A 59 -1.656 -11.336 -25.553 1.00 1.23 H new ATOM 0 HD13 LEU A 59 -2.908 -11.960 -24.453 1.00 1.23 H new ATOM 0 HD21 LEU A 59 -3.983 -14.087 -26.490 1.00 65.53 H new ATOM 0 HD22 LEU A 59 -5.094 -13.043 -25.572 1.00 65.53 H new ATOM 0 HD23 LEU A 59 -5.165 -13.072 -27.350 1.00 65.53 H new ATOM 899 N LEU A 60 -3.316 -9.318 -29.253 1.00 14.53 N ATOM 900 CA LEU A 60 -2.845 -9.425 -30.655 1.00 51.02 C ATOM 901 C LEU A 60 -1.685 -8.446 -30.940 1.00 43.31 C ATOM 902 O LEU A 60 -0.738 -8.793 -31.650 1.00 75.05 O ATOM 903 CB LEU A 60 -4.021 -9.155 -31.647 1.00 14.01 C ATOM 904 CG LEU A 60 -5.130 -10.252 -31.766 1.00 12.51 C ATOM 905 CD1 LEU A 60 -6.212 -9.829 -32.793 1.00 54.30 C ATOM 906 CD2 LEU A 60 -4.531 -11.631 -32.117 1.00 23.23 C ATOM 0 H LEU A 60 -4.309 -9.094 -29.182 1.00 14.53 H new ATOM 0 HA LEU A 60 -2.476 -10.440 -30.800 1.00 51.02 H new ATOM 0 HB2 LEU A 60 -4.501 -8.221 -31.354 1.00 14.01 H new ATOM 0 HB3 LEU A 60 -3.596 -8.997 -32.638 1.00 14.01 H new ATOM 0 HG LEU A 60 -5.608 -10.349 -30.791 1.00 12.51 H new ATOM 0 HD11 LEU A 60 -6.973 -10.606 -32.860 1.00 54.30 H new ATOM 0 HD12 LEU A 60 -6.674 -8.895 -32.471 1.00 54.30 H new ATOM 0 HD13 LEU A 60 -5.751 -9.688 -33.770 1.00 54.30 H new ATOM 0 HD21 LEU A 60 -5.331 -12.367 -32.191 1.00 23.23 H new ATOM 0 HD22 LEU A 60 -4.007 -11.568 -33.070 1.00 23.23 H new ATOM 0 HD23 LEU A 60 -3.831 -11.933 -31.337 1.00 23.23 H new ATOM 918 N ARG A 61 -1.786 -7.247 -30.354 1.00 74.42 N ATOM 919 CA ARG A 61 -0.807 -6.160 -30.519 1.00 70.52 C ATOM 920 C ARG A 61 0.564 -6.592 -29.928 1.00 31.24 C ATOM 921 O ARG A 61 1.606 -6.417 -30.567 1.00 22.45 O ATOM 922 CB ARG A 61 -1.379 -4.872 -29.833 1.00 61.41 C ATOM 923 CG ARG A 61 -0.755 -3.511 -30.257 1.00 34.31 C ATOM 924 CD ARG A 61 0.604 -3.192 -29.602 1.00 20.20 C ATOM 925 NE ARG A 61 1.152 -1.912 -30.086 1.00 5.42 N ATOM 926 CZ ARG A 61 2.446 -1.563 -30.042 1.00 51.25 C ATOM 927 NH1 ARG A 61 3.365 -2.383 -29.542 1.00 33.21 N ATOM 928 NH2 ARG A 61 2.829 -0.400 -30.539 1.00 34.41 N ATOM 0 H ARG A 61 -2.562 -6.998 -29.741 1.00 74.42 H new ATOM 0 HA ARG A 61 -0.639 -5.939 -31.573 1.00 70.52 H new ATOM 0 HB2 ARG A 61 -2.450 -4.830 -30.030 1.00 61.41 H new ATOM 0 HB3 ARG A 61 -1.258 -4.980 -28.755 1.00 61.41 H new ATOM 0 HG2 ARG A 61 -0.631 -3.506 -31.340 1.00 34.31 H new ATOM 0 HG3 ARG A 61 -1.457 -2.713 -30.013 1.00 34.31 H new ATOM 0 HD2 ARG A 61 0.486 -3.152 -28.519 1.00 20.20 H new ATOM 0 HD3 ARG A 61 1.309 -3.995 -29.816 1.00 20.20 H new ATOM 0 HE ARG A 61 0.496 -1.240 -30.485 1.00 5.42 H new ATOM 0 HH11 ARG A 61 3.091 -3.297 -29.182 1.00 33.21 H new ATOM 0 HH12 ARG A 61 4.344 -2.098 -29.518 1.00 33.21 H new ATOM 0 HH21 ARG A 61 2.141 0.229 -30.954 1.00 34.41 H new ATOM 0 HH22 ARG A 61 3.812 -0.131 -30.507 1.00 34.41 H new ATOM 942 N HIS A 62 0.525 -7.215 -28.736 1.00 43.23 N ATOM 943 CA HIS A 62 1.735 -7.618 -27.990 1.00 1.12 C ATOM 944 C HIS A 62 2.393 -8.870 -28.595 1.00 3.03 C ATOM 945 O HIS A 62 3.610 -8.913 -28.785 1.00 52.51 O ATOM 946 CB HIS A 62 1.361 -7.893 -26.516 1.00 44.21 C ATOM 947 CG HIS A 62 2.517 -8.253 -25.617 1.00 43.32 C ATOM 948 ND1 HIS A 62 3.156 -7.351 -24.809 1.00 33.13 N ATOM 949 CD2 HIS A 62 3.146 -9.435 -25.428 1.00 52.43 C ATOM 950 CE1 HIS A 62 4.128 -7.983 -24.165 1.00 1.10 C ATOM 951 NE2 HIS A 62 4.174 -9.266 -24.508 1.00 50.11 N ATOM 0 H HIS A 62 -0.346 -7.454 -28.261 1.00 43.23 H new ATOM 0 HA HIS A 62 2.454 -6.801 -28.053 1.00 1.12 H new ATOM 0 HB2 HIS A 62 0.869 -7.009 -26.112 1.00 44.21 H new ATOM 0 HB3 HIS A 62 0.633 -8.704 -26.488 1.00 44.21 H new ATOM 0 HD1 HIS A 62 2.924 -6.362 -24.718 1.00 33.13 H new ATOM 0 HD2 HIS A 62 2.890 -10.364 -25.915 1.00 52.43 H new ATOM 0 HE1 HIS A 62 4.795 -7.516 -23.455 1.00 1.10 H new ATOM 959 N ILE A 63 1.573 -9.901 -28.841 1.00 62.41 N ATOM 960 CA ILE A 63 2.046 -11.219 -29.319 1.00 74.43 C ATOM 961 C ILE A 63 2.592 -11.128 -30.754 1.00 64.30 C ATOM 962 O ILE A 63 3.402 -11.961 -31.172 1.00 42.14 O ATOM 963 CB ILE A 63 0.932 -12.329 -29.187 1.00 32.14 C ATOM 964 CG1 ILE A 63 -0.274 -12.059 -30.139 1.00 5.44 C ATOM 965 CG2 ILE A 63 0.469 -12.437 -27.714 1.00 72.42 C ATOM 966 CD1 ILE A 63 -1.439 -13.043 -30.026 1.00 24.12 C ATOM 0 H ILE A 63 0.562 -9.850 -28.716 1.00 62.41 H new ATOM 0 HA ILE A 63 2.870 -11.522 -28.673 1.00 74.43 H new ATOM 0 HB ILE A 63 1.365 -13.282 -29.492 1.00 32.14 H new ATOM 0 HG12 ILE A 63 -0.650 -11.055 -29.944 1.00 5.44 H new ATOM 0 HG13 ILE A 63 0.088 -12.069 -31.167 1.00 5.44 H new ATOM 0 HG21 ILE A 63 -0.300 -13.205 -27.630 1.00 72.42 H new ATOM 0 HG22 ILE A 63 1.318 -12.703 -27.084 1.00 72.42 H new ATOM 0 HG23 ILE A 63 0.062 -11.479 -27.389 1.00 72.42 H new ATOM 0 HD11 ILE A 63 -2.222 -12.763 -30.731 1.00 24.12 H new ATOM 0 HD12 ILE A 63 -1.089 -14.050 -30.254 1.00 24.12 H new ATOM 0 HD13 ILE A 63 -1.838 -13.019 -29.012 1.00 24.12 H new ATOM 978 N LYS A 64 2.120 -10.113 -31.502 1.00 51.22 N ATOM 979 CA LYS A 64 2.643 -9.775 -32.830 1.00 52.23 C ATOM 980 C LYS A 64 4.154 -9.433 -32.759 1.00 72.42 C ATOM 981 O LYS A 64 4.912 -9.763 -33.666 1.00 41.32 O ATOM 982 CB LYS A 64 1.852 -8.586 -33.419 1.00 61.53 C ATOM 983 CG LYS A 64 2.106 -8.328 -34.916 1.00 22.30 C ATOM 984 CD LYS A 64 1.538 -6.984 -35.415 1.00 54.14 C ATOM 985 CE LYS A 64 2.177 -5.776 -34.711 1.00 41.11 C ATOM 986 NZ LYS A 64 3.664 -5.773 -34.842 1.00 71.30 N ATOM 0 H LYS A 64 1.361 -9.504 -31.196 1.00 51.22 H new ATOM 0 HA LYS A 64 2.522 -10.642 -33.480 1.00 52.23 H new ATOM 0 HB2 LYS A 64 0.787 -8.765 -33.270 1.00 61.53 H new ATOM 0 HB3 LYS A 64 2.105 -7.685 -32.860 1.00 61.53 H new ATOM 0 HG2 LYS A 64 3.180 -8.351 -35.103 1.00 22.30 H new ATOM 0 HG3 LYS A 64 1.664 -9.138 -35.496 1.00 22.30 H new ATOM 0 HD2 LYS A 64 1.700 -6.902 -36.490 1.00 54.14 H new ATOM 0 HD3 LYS A 64 0.460 -6.966 -35.253 1.00 54.14 H new ATOM 0 HE2 LYS A 64 1.774 -4.856 -35.134 1.00 41.11 H new ATOM 0 HE3 LYS A 64 1.906 -5.787 -33.655 1.00 41.11 H new ATOM 0 HZ1 LYS A 64 4.042 -4.871 -34.489 1.00 71.30 H new ATOM 0 HZ2 LYS A 64 4.063 -6.556 -34.286 1.00 71.30 H new ATOM 0 HZ3 LYS A 64 3.925 -5.890 -35.842 1.00 71.30 H new ATOM 1000 N LEU A 65 4.560 -8.789 -31.643 1.00 73.50 N ATOM 1001 CA LEU A 65 5.965 -8.391 -31.373 1.00 11.31 C ATOM 1002 C LEU A 65 6.860 -9.611 -31.066 1.00 32.32 C ATOM 1003 O LEU A 65 8.085 -9.542 -31.211 1.00 34.34 O ATOM 1004 CB LEU A 65 5.995 -7.384 -30.190 1.00 3.04 C ATOM 1005 CG LEU A 65 5.188 -6.064 -30.409 1.00 61.33 C ATOM 1006 CD1 LEU A 65 5.058 -5.253 -29.102 1.00 13.43 C ATOM 1007 CD2 LEU A 65 5.816 -5.222 -31.537 1.00 22.30 C ATOM 0 H LEU A 65 3.918 -8.527 -30.895 1.00 73.50 H new ATOM 0 HA LEU A 65 6.365 -7.918 -32.270 1.00 11.31 H new ATOM 0 HB2 LEU A 65 5.608 -7.883 -29.301 1.00 3.04 H new ATOM 0 HB3 LEU A 65 7.033 -7.124 -29.983 1.00 3.04 H new ATOM 0 HG LEU A 65 4.178 -6.337 -30.716 1.00 61.33 H new ATOM 0 HD11 LEU A 65 4.491 -4.342 -29.294 1.00 13.43 H new ATOM 0 HD12 LEU A 65 4.541 -5.852 -28.352 1.00 13.43 H new ATOM 0 HD13 LEU A 65 6.051 -4.992 -28.736 1.00 13.43 H new ATOM 0 HD21 LEU A 65 5.239 -4.308 -31.673 1.00 22.30 H new ATOM 0 HD22 LEU A 65 6.842 -4.967 -31.273 1.00 22.30 H new ATOM 0 HD23 LEU A 65 5.812 -5.795 -32.464 1.00 22.30 H new ATOM 1019 N HIS A 66 6.235 -10.719 -30.629 1.00 31.11 N ATOM 1020 CA HIS A 66 6.939 -12.016 -30.423 1.00 5.32 C ATOM 1021 C HIS A 66 7.278 -12.696 -31.769 1.00 41.15 C ATOM 1022 O HIS A 66 8.074 -13.649 -31.809 1.00 41.24 O ATOM 1023 CB HIS A 66 6.076 -12.969 -29.540 1.00 40.51 C ATOM 1024 CG HIS A 66 6.028 -12.614 -28.074 1.00 70.50 C ATOM 1025 ND1 HIS A 66 6.601 -13.386 -27.099 1.00 1.52 N ATOM 1026 CD2 HIS A 66 5.452 -11.562 -27.432 1.00 11.44 C ATOM 1027 CE1 HIS A 66 6.378 -12.810 -25.921 1.00 73.42 C ATOM 1028 NE2 HIS A 66 5.683 -11.681 -26.059 1.00 74.14 N ATOM 0 H HIS A 66 5.240 -10.751 -30.408 1.00 31.11 H new ATOM 0 HA HIS A 66 7.877 -11.806 -29.908 1.00 5.32 H new ATOM 0 HB2 HIS A 66 5.058 -12.978 -29.929 1.00 40.51 H new ATOM 0 HB3 HIS A 66 6.464 -13.983 -29.640 1.00 40.51 H new ATOM 0 HD1 HIS A 66 7.112 -14.256 -27.250 1.00 1.52 H new ATOM 0 HD2 HIS A 66 4.904 -10.762 -27.908 1.00 11.44 H new ATOM 0 HE1 HIS A 66 6.716 -13.206 -24.975 1.00 73.42 H new