USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 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 -158:sc= -5.65! USER MOD Set 1.2: A 49 CYS SG : rot 21:sc= -4.14! USER MOD Set 1.3: A 62 HIS : no HD1:sc= -1.51 K(o=-14,f=-22!) USER MOD Set 1.4: A 66 HIS : no HD1:sc= -2.46 K(o=-14,f=-21!) USER MOD Set 2.1: A 47 ASN : amide:sc= 0 K(o=-1.6,f=-0.62) USER MOD Set 2.2: A 48 GLN : amide:sc= -1.65 K(o=-1.6,f=-0.62) USER MOD Single : A 32 MET CE :methyl -170:sc= -0.102 (180deg=-0.296) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.0075) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 57:sc= 1.01 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 40:sc= 0.115 USER MOD Single : A 54 THR OG1 : rot -23:sc= 0.315 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -1.32 K(o=-1.3,f=-3.7!) USER MOD Single : A 64 LYS NZ :NH3+ 169:sc= -0.0118 (180deg=-0.143) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -17.687 -8.796 0.577 1.00 62.33 N ATOM 435 CA VAL A 30 -16.941 -8.440 -0.652 1.00 65.13 C ATOM 436 C VAL A 30 -16.029 -9.583 -1.147 1.00 2.24 C ATOM 437 O VAL A 30 -15.737 -9.662 -2.335 1.00 61.20 O ATOM 438 CB VAL A 30 -16.081 -7.137 -0.432 1.00 64.44 C ATOM 439 CG1 VAL A 30 -16.983 -5.902 -0.227 1.00 75.31 C ATOM 440 CG2 VAL A 30 -15.094 -7.308 0.751 1.00 21.13 C ATOM 0 HA VAL A 30 -17.691 -8.257 -1.421 1.00 65.13 H new ATOM 0 HB VAL A 30 -15.492 -6.974 -1.335 1.00 64.44 H new ATOM 0 HG11 VAL A 30 -16.362 -5.019 -0.078 1.00 75.31 H new ATOM 0 HG12 VAL A 30 -17.611 -5.760 -1.107 1.00 75.31 H new ATOM 0 HG13 VAL A 30 -17.614 -6.054 0.649 1.00 75.31 H new ATOM 0 HG21 VAL A 30 -14.515 -6.393 0.877 1.00 21.13 H new ATOM 0 HG22 VAL A 30 -15.653 -7.513 1.664 1.00 21.13 H new ATOM 0 HG23 VAL A 30 -14.419 -8.138 0.544 1.00 21.13 H new ATOM 450 N LEU A 31 -15.582 -10.445 -0.213 1.00 25.24 N ATOM 451 CA LEU A 31 -14.713 -11.610 -0.493 1.00 1.05 C ATOM 452 C LEU A 31 -15.339 -12.518 -1.566 1.00 34.14 C ATOM 453 O LEU A 31 -14.646 -12.967 -2.488 1.00 63.13 O ATOM 454 CB LEU A 31 -14.474 -12.375 0.846 1.00 53.44 C ATOM 455 CG LEU A 31 -13.378 -13.504 0.896 1.00 65.44 C ATOM 456 CD1 LEU A 31 -12.901 -13.728 2.346 1.00 72.10 C ATOM 457 CD2 LEU A 31 -13.880 -14.843 0.309 1.00 1.55 C ATOM 0 H LEU A 31 -15.818 -10.352 0.775 1.00 25.24 H new ATOM 0 HA LEU A 31 -13.755 -11.276 -0.892 1.00 1.05 H new ATOM 0 HB2 LEU A 31 -14.220 -11.636 1.606 1.00 53.44 H new ATOM 0 HB3 LEU A 31 -15.422 -12.824 1.142 1.00 53.44 H new ATOM 0 HG LEU A 31 -12.547 -13.161 0.279 1.00 65.44 H new ATOM 0 HD11 LEU A 31 -12.144 -14.512 2.363 1.00 72.10 H new ATOM 0 HD12 LEU A 31 -12.475 -12.803 2.736 1.00 72.10 H new ATOM 0 HD13 LEU A 31 -13.747 -14.027 2.965 1.00 72.10 H new ATOM 0 HD21 LEU A 31 -13.085 -15.587 0.368 1.00 1.55 H new ATOM 0 HD22 LEU A 31 -14.743 -15.189 0.878 1.00 1.55 H new ATOM 0 HD23 LEU A 31 -14.166 -14.699 -0.733 1.00 1.55 H new ATOM 469 N MET A 32 -16.661 -12.749 -1.444 1.00 70.33 N ATOM 470 CA MET A 32 -17.399 -13.625 -2.366 1.00 25.43 C ATOM 471 C MET A 32 -17.408 -13.018 -3.779 1.00 2.33 C ATOM 472 O MET A 32 -17.047 -13.680 -4.752 1.00 54.14 O ATOM 473 CB MET A 32 -18.855 -13.842 -1.879 1.00 73.31 C ATOM 474 CG MET A 32 -19.008 -14.321 -0.433 1.00 33.42 C ATOM 475 SD MET A 32 -20.710 -14.810 -0.041 1.00 15.21 S ATOM 476 CE MET A 32 -21.687 -13.405 -0.606 1.00 25.22 C ATOM 0 H MET A 32 -17.239 -12.337 -0.711 1.00 70.33 H new ATOM 0 HA MET A 32 -16.896 -14.591 -2.391 1.00 25.43 H new ATOM 0 HB2 MET A 32 -19.399 -12.904 -1.991 1.00 73.31 H new ATOM 0 HB3 MET A 32 -19.333 -14.569 -2.535 1.00 73.31 H new ATOM 0 HG2 MET A 32 -18.342 -15.166 -0.261 1.00 33.42 H new ATOM 0 HG3 MET A 32 -18.696 -13.526 0.245 1.00 33.42 H new ATOM 0 HE1 MET A 32 -22.715 -13.513 -0.259 1.00 25.22 H new ATOM 0 HE2 MET A 32 -21.264 -12.483 -0.206 1.00 25.22 H new ATOM 0 HE3 MET A 32 -21.674 -13.367 -1.695 1.00 25.22 H new ATOM 486 N VAL A 33 -17.781 -11.727 -3.847 1.00 21.21 N ATOM 487 CA VAL A 33 -17.882 -10.963 -5.106 1.00 31.44 C ATOM 488 C VAL A 33 -16.499 -10.856 -5.795 1.00 11.45 C ATOM 489 O VAL A 33 -16.395 -10.921 -7.026 1.00 43.12 O ATOM 490 CB VAL A 33 -18.467 -9.523 -4.825 1.00 71.41 C ATOM 491 CG1 VAL A 33 -18.676 -8.714 -6.128 1.00 23.45 C ATOM 492 CG2 VAL A 33 -19.781 -9.608 -4.008 1.00 23.50 C ATOM 0 H VAL A 33 -18.023 -11.179 -3.022 1.00 21.21 H new ATOM 0 HA VAL A 33 -18.558 -11.493 -5.777 1.00 31.44 H new ATOM 0 HB VAL A 33 -17.727 -8.987 -4.230 1.00 71.41 H new ATOM 0 HG11 VAL A 33 -19.080 -7.731 -5.885 1.00 23.45 H new ATOM 0 HG12 VAL A 33 -17.721 -8.598 -6.641 1.00 23.45 H new ATOM 0 HG13 VAL A 33 -19.374 -9.243 -6.777 1.00 23.45 H new ATOM 0 HG21 VAL A 33 -20.163 -8.603 -3.828 1.00 23.50 H new ATOM 0 HG22 VAL A 33 -20.520 -10.183 -4.566 1.00 23.50 H new ATOM 0 HG23 VAL A 33 -19.585 -10.098 -3.054 1.00 23.50 H new ATOM 502 N HIS A 34 -15.452 -10.740 -4.961 1.00 63.15 N ATOM 503 CA HIS A 34 -14.043 -10.613 -5.389 1.00 11.15 C ATOM 504 C HIS A 34 -13.564 -11.904 -6.079 1.00 53.05 C ATOM 505 O HIS A 34 -12.932 -11.857 -7.142 1.00 3.11 O ATOM 506 CB HIS A 34 -13.167 -10.287 -4.144 1.00 55.10 C ATOM 507 CG HIS A 34 -11.706 -10.005 -4.406 1.00 34.41 C ATOM 508 ND1 HIS A 34 -11.174 -8.731 -4.387 1.00 30.44 N ATOM 509 CD2 HIS A 34 -10.654 -10.836 -4.611 1.00 23.32 C ATOM 510 CE1 HIS A 34 -9.871 -8.798 -4.570 1.00 15.13 C ATOM 511 NE2 HIS A 34 -9.534 -10.063 -4.702 1.00 44.22 N ATOM 0 H HIS A 34 -15.561 -10.731 -3.947 1.00 63.15 H new ATOM 0 HA HIS A 34 -13.953 -9.804 -6.114 1.00 11.15 H new ATOM 0 HB2 HIS A 34 -13.597 -9.421 -3.641 1.00 55.10 H new ATOM 0 HB3 HIS A 34 -13.234 -11.125 -3.450 1.00 55.10 H new ATOM 0 HD2 HIS A 34 -10.696 -11.912 -4.688 1.00 23.32 H new ATOM 0 HE1 HIS A 34 -9.194 -7.957 -4.606 1.00 15.13 H new ATOM 0 HE2 HIS A 34 -8.586 -10.410 -4.849 1.00 44.22 H new ATOM 520 N LYS A 35 -13.871 -13.055 -5.455 1.00 33.04 N ATOM 521 CA LYS A 35 -13.537 -14.375 -6.011 1.00 33.41 C ATOM 522 C LYS A 35 -14.359 -14.651 -7.285 1.00 13.42 C ATOM 523 O LYS A 35 -13.854 -15.248 -8.244 1.00 63.04 O ATOM 524 CB LYS A 35 -13.779 -15.490 -4.960 1.00 45.43 C ATOM 525 CG LYS A 35 -12.821 -15.458 -3.746 1.00 71.22 C ATOM 526 CD LYS A 35 -12.987 -16.706 -2.837 1.00 70.40 C ATOM 527 CE LYS A 35 -12.648 -18.018 -3.571 1.00 54.23 C ATOM 528 NZ LYS A 35 -12.758 -19.212 -2.686 1.00 43.12 N ATOM 0 H LYS A 35 -14.354 -13.095 -4.558 1.00 33.04 H new ATOM 0 HA LYS A 35 -12.479 -14.375 -6.275 1.00 33.41 H new ATOM 0 HB2 LYS A 35 -14.804 -15.412 -4.598 1.00 45.43 H new ATOM 0 HB3 LYS A 35 -13.688 -16.459 -5.451 1.00 45.43 H new ATOM 0 HG2 LYS A 35 -11.791 -15.402 -4.099 1.00 71.22 H new ATOM 0 HG3 LYS A 35 -13.007 -14.557 -3.161 1.00 71.22 H new ATOM 0 HD2 LYS A 35 -12.342 -16.604 -1.964 1.00 70.40 H new ATOM 0 HD3 LYS A 35 -14.013 -16.752 -2.472 1.00 70.40 H new ATOM 0 HE2 LYS A 35 -13.318 -18.138 -4.422 1.00 54.23 H new ATOM 0 HE3 LYS A 35 -11.635 -17.957 -3.969 1.00 54.23 H new ATOM 0 HZ1 LYS A 35 -12.520 -20.068 -3.227 1.00 43.12 H new ATOM 0 HZ2 LYS A 35 -12.100 -19.113 -1.887 1.00 43.12 H new ATOM 0 HZ3 LYS A 35 -13.731 -19.289 -2.326 1.00 43.12 H new ATOM 542 N ARG A 36 -15.614 -14.170 -7.288 1.00 44.33 N ATOM 543 CA ARG A 36 -16.557 -14.373 -8.399 1.00 33.12 C ATOM 544 C ARG A 36 -16.169 -13.506 -9.618 1.00 52.44 C ATOM 545 O ARG A 36 -16.533 -13.819 -10.762 1.00 45.33 O ATOM 546 CB ARG A 36 -18.004 -14.075 -7.919 1.00 43.33 C ATOM 547 CG ARG A 36 -19.114 -14.514 -8.898 1.00 72.02 C ATOM 548 CD ARG A 36 -20.528 -14.364 -8.307 1.00 1.11 C ATOM 549 NE ARG A 36 -20.728 -15.199 -7.109 1.00 0.33 N ATOM 550 CZ ARG A 36 -21.913 -15.444 -6.519 1.00 32.34 C ATOM 551 NH1 ARG A 36 -23.050 -14.920 -6.994 1.00 35.20 N ATOM 552 NH2 ARG A 36 -21.939 -16.203 -5.433 1.00 45.12 N ATOM 0 H ARG A 36 -16.003 -13.628 -6.517 1.00 44.33 H new ATOM 0 HA ARG A 36 -16.511 -15.413 -8.721 1.00 33.12 H new ATOM 0 HB2 ARG A 36 -18.164 -14.573 -6.963 1.00 43.33 H new ATOM 0 HB3 ARG A 36 -18.099 -13.004 -7.740 1.00 43.33 H new ATOM 0 HG2 ARG A 36 -19.042 -13.922 -9.810 1.00 72.02 H new ATOM 0 HG3 ARG A 36 -18.952 -15.554 -9.180 1.00 72.02 H new ATOM 0 HD2 ARG A 36 -20.703 -13.319 -8.051 1.00 1.11 H new ATOM 0 HD3 ARG A 36 -21.265 -14.635 -9.063 1.00 1.11 H new ATOM 0 HE ARG A 36 -19.901 -15.626 -6.693 1.00 0.33 H new ATOM 0 HH11 ARG A 36 -23.030 -14.321 -7.820 1.00 35.20 H new ATOM 0 HH12 ARG A 36 -23.936 -15.120 -6.530 1.00 35.20 H new ATOM 0 HH21 ARG A 36 -21.072 -16.589 -5.060 1.00 45.12 H new ATOM 0 HH22 ARG A 36 -22.826 -16.401 -4.970 1.00 45.12 H new ATOM 566 N SER A 37 -15.407 -12.423 -9.363 1.00 41.22 N ATOM 567 CA SER A 37 -14.794 -11.607 -10.427 1.00 11.24 C ATOM 568 C SER A 37 -13.762 -12.439 -11.224 1.00 63.41 C ATOM 569 O SER A 37 -13.622 -12.281 -12.438 1.00 24.34 O ATOM 570 CB SER A 37 -14.101 -10.361 -9.823 1.00 23.43 C ATOM 571 OG SER A 37 -15.000 -9.580 -9.051 1.00 5.15 O ATOM 0 H SER A 37 -15.201 -12.092 -8.420 1.00 41.22 H new ATOM 0 HA SER A 37 -15.586 -11.282 -11.102 1.00 11.24 H new ATOM 0 HB2 SER A 37 -13.265 -10.677 -9.198 1.00 23.43 H new ATOM 0 HB3 SER A 37 -13.686 -9.751 -10.626 1.00 23.43 H new ATOM 0 HG SER A 37 -15.395 -10.136 -8.348 1.00 5.15 H new ATOM 669 N PHE A 44 -6.360 -13.227 -21.254 1.00 21.14 N ATOM 670 CA PHE A 44 -5.421 -13.207 -22.389 1.00 31.12 C ATOM 671 C PHE A 44 -4.019 -12.814 -21.902 1.00 24.12 C ATOM 672 O PHE A 44 -3.899 -11.840 -21.211 1.00 64.04 O ATOM 673 CB PHE A 44 -5.913 -12.209 -23.475 1.00 72.34 C ATOM 674 CG PHE A 44 -7.195 -12.637 -24.177 1.00 0.44 C ATOM 675 CD1 PHE A 44 -7.153 -13.508 -25.262 1.00 25.55 C ATOM 676 CD2 PHE A 44 -8.437 -12.165 -23.759 1.00 63.43 C ATOM 677 CE1 PHE A 44 -8.310 -13.894 -25.903 1.00 71.42 C ATOM 678 CE2 PHE A 44 -9.594 -12.548 -24.401 1.00 42.32 C ATOM 679 CZ PHE A 44 -9.534 -13.413 -25.473 1.00 72.12 C ATOM 0 HA PHE A 44 -5.375 -14.204 -22.828 1.00 31.12 H new ATOM 0 HB2 PHE A 44 -6.072 -11.235 -23.013 1.00 72.34 H new ATOM 0 HB3 PHE A 44 -5.128 -12.083 -24.220 1.00 72.34 H new ATOM 0 HD1 PHE A 44 -6.201 -13.886 -25.606 1.00 25.55 H new ATOM 0 HD2 PHE A 44 -8.494 -11.489 -22.919 1.00 63.43 H new ATOM 0 HE1 PHE A 44 -8.261 -14.573 -26.742 1.00 71.42 H new ATOM 0 HE2 PHE A 44 -10.548 -12.171 -24.065 1.00 42.32 H new ATOM 0 HZ PHE A 44 -10.441 -13.715 -25.976 1.00 72.12 H new ATOM 689 N HIS A 45 -2.975 -13.592 -22.219 1.00 63.35 N ATOM 690 CA HIS A 45 -1.629 -13.382 -21.610 1.00 72.45 C ATOM 691 C HIS A 45 -0.506 -13.538 -22.644 1.00 75.32 C ATOM 692 O HIS A 45 -0.638 -14.312 -23.594 1.00 10.12 O ATOM 693 CB HIS A 45 -1.433 -14.357 -20.413 1.00 53.01 C ATOM 694 CG HIS A 45 -1.658 -15.813 -20.741 1.00 1.03 C ATOM 695 ND1 HIS A 45 -2.862 -16.444 -20.527 1.00 3.23 N ATOM 696 CD2 HIS A 45 -0.833 -16.758 -21.262 1.00 0.42 C ATOM 697 CE1 HIS A 45 -2.771 -17.703 -20.897 1.00 41.34 C ATOM 698 NE2 HIS A 45 -1.552 -17.919 -21.349 1.00 71.54 N ATOM 0 H HIS A 45 -3.021 -14.365 -22.883 1.00 63.35 H new ATOM 0 HA HIS A 45 -1.577 -12.358 -21.241 1.00 72.45 H new ATOM 0 HB2 HIS A 45 -0.420 -14.238 -20.027 1.00 53.01 H new ATOM 0 HB3 HIS A 45 -2.115 -14.070 -19.613 1.00 53.01 H new ATOM 0 HD2 HIS A 45 0.198 -16.619 -21.553 1.00 0.42 H new ATOM 0 HE1 HIS A 45 -3.562 -18.436 -20.840 1.00 41.34 H new ATOM 0 HE2 HIS A 45 -1.201 -18.808 -21.706 1.00 71.54 H new ATOM 707 N CYS A 46 0.614 -12.814 -22.424 1.00 72.20 N ATOM 708 CA CYS A 46 1.751 -12.736 -23.376 1.00 23.44 C ATOM 709 C CYS A 46 2.524 -14.066 -23.464 1.00 51.53 C ATOM 710 O CYS A 46 3.189 -14.321 -24.479 1.00 21.40 O ATOM 711 CB CYS A 46 2.692 -11.579 -22.967 1.00 61.15 C ATOM 712 SG CYS A 46 3.882 -11.107 -24.263 1.00 64.23 S ATOM 0 H CYS A 46 0.758 -12.264 -21.577 1.00 72.20 H new ATOM 0 HA CYS A 46 1.348 -12.540 -24.369 1.00 23.44 H new ATOM 0 HB2 CYS A 46 2.090 -10.709 -22.705 1.00 61.15 H new ATOM 0 HB3 CYS A 46 3.241 -11.869 -22.071 1.00 61.15 H new ATOM 0 HG CYS A 46 4.890 -10.489 -23.722 1.00 64.23 H new ATOM 717 N ASN A 47 2.427 -14.871 -22.378 1.00 61.35 N ATOM 718 CA ASN A 47 2.967 -16.251 -22.282 1.00 72.31 C ATOM 719 C ASN A 47 4.495 -16.263 -22.029 1.00 44.42 C ATOM 720 O ASN A 47 4.953 -16.805 -21.014 1.00 34.41 O ATOM 721 CB ASN A 47 2.594 -17.119 -23.526 1.00 60.15 C ATOM 722 CG ASN A 47 2.936 -18.600 -23.351 1.00 14.13 C ATOM 723 OD1 ASN A 47 2.809 -19.150 -22.259 1.00 25.20 O ATOM 724 ND2 ASN A 47 3.382 -19.254 -24.412 1.00 11.12 N ATOM 0 H ASN A 47 1.959 -14.572 -21.522 1.00 61.35 H new ATOM 0 HA ASN A 47 2.489 -16.706 -21.414 1.00 72.31 H new ATOM 0 HB2 ASN A 47 1.527 -17.020 -23.723 1.00 60.15 H new ATOM 0 HB3 ASN A 47 3.117 -16.733 -24.401 1.00 60.15 H new ATOM 0 HD21 ASN A 47 3.630 -20.240 -24.336 1.00 11.12 H new ATOM 0 HD22 ASN A 47 3.477 -18.772 -25.306 1.00 11.12 H new ATOM 731 N GLN A 48 5.268 -15.686 -22.960 1.00 34.13 N ATOM 732 CA GLN A 48 6.747 -15.638 -22.867 1.00 74.11 C ATOM 733 C GLN A 48 7.182 -14.633 -21.789 1.00 52.20 C ATOM 734 O GLN A 48 7.932 -14.975 -20.864 1.00 11.25 O ATOM 735 CB GLN A 48 7.389 -15.285 -24.241 1.00 43.20 C ATOM 736 CG GLN A 48 7.334 -16.424 -25.287 1.00 44.12 C ATOM 737 CD GLN A 48 5.932 -16.797 -25.782 1.00 24.05 C ATOM 738 OE1 GLN A 48 5.649 -17.967 -26.060 1.00 22.13 O ATOM 739 NE2 GLN A 48 5.070 -15.812 -25.956 1.00 30.41 N ATOM 0 H GLN A 48 4.895 -15.239 -23.798 1.00 34.13 H new ATOM 0 HA GLN A 48 7.100 -16.629 -22.582 1.00 74.11 H new ATOM 0 HB2 GLN A 48 6.884 -14.409 -24.649 1.00 43.20 H new ATOM 0 HB3 GLN A 48 8.430 -15.007 -24.080 1.00 43.20 H new ATOM 0 HG2 GLN A 48 7.939 -16.134 -26.146 1.00 44.12 H new ATOM 0 HG3 GLN A 48 7.797 -17.312 -24.856 1.00 44.12 H new ATOM 0 HE21 GLN A 48 5.333 -14.856 -25.717 1.00 30.41 H new ATOM 0 HE22 GLN A 48 4.141 -16.007 -26.329 1.00 30.41 H new ATOM 748 N CYS A 49 6.709 -13.394 -21.933 1.00 71.04 N ATOM 749 CA CYS A 49 6.902 -12.339 -20.937 1.00 40.21 C ATOM 750 C CYS A 49 5.640 -12.213 -20.063 1.00 45.12 C ATOM 751 O CYS A 49 4.534 -12.582 -20.482 1.00 40.23 O ATOM 752 CB CYS A 49 7.277 -11.016 -21.639 1.00 62.14 C ATOM 753 SG CYS A 49 6.316 -10.659 -23.145 1.00 23.03 S ATOM 0 H CYS A 49 6.178 -13.092 -22.750 1.00 71.04 H new ATOM 0 HA CYS A 49 7.729 -12.593 -20.274 1.00 40.21 H new ATOM 0 HB2 CYS A 49 7.142 -10.195 -20.935 1.00 62.14 H new ATOM 0 HB3 CYS A 49 8.336 -11.044 -21.897 1.00 62.14 H new ATOM 0 HG CYS A 49 5.206 -11.336 -23.122 1.00 23.03 H new ATOM 758 N GLY A 50 5.817 -11.662 -18.853 1.00 74.35 N ATOM 759 CA GLY A 50 4.787 -11.704 -17.817 1.00 44.42 C ATOM 760 C GLY A 50 3.880 -10.489 -17.826 1.00 22.13 C ATOM 761 O GLY A 50 4.063 -9.569 -17.023 1.00 53.40 O ATOM 0 H GLY A 50 6.671 -11.180 -18.572 1.00 74.35 H new ATOM 0 HA2 GLY A 50 4.183 -12.601 -17.951 1.00 44.42 H new ATOM 0 HA3 GLY A 50 5.266 -11.785 -16.841 1.00 44.42 H new ATOM 765 N ALA A 51 2.924 -10.463 -18.767 1.00 20.30 N ATOM 766 CA ALA A 51 1.885 -9.414 -18.827 1.00 72.21 C ATOM 767 C ALA A 51 0.522 -10.058 -19.075 1.00 72.30 C ATOM 768 O ALA A 51 0.254 -10.546 -20.182 1.00 11.31 O ATOM 769 CB ALA A 51 2.197 -8.373 -19.916 1.00 21.40 C ATOM 0 H ALA A 51 2.846 -11.162 -19.505 1.00 20.30 H new ATOM 0 HA ALA A 51 1.869 -8.890 -17.871 1.00 72.21 H new ATOM 0 HB1 ALA A 51 1.412 -7.617 -19.932 1.00 21.40 H new ATOM 0 HB2 ALA A 51 3.154 -7.898 -19.702 1.00 21.40 H new ATOM 0 HB3 ALA A 51 2.246 -8.866 -20.887 1.00 21.40 H new ATOM 775 N SER A 52 -0.318 -10.105 -18.023 1.00 4.31 N ATOM 776 CA SER A 52 -1.689 -10.597 -18.140 1.00 31.20 C ATOM 777 C SER A 52 -2.617 -9.455 -18.620 1.00 44.33 C ATOM 778 O SER A 52 -2.742 -8.411 -17.971 1.00 35.43 O ATOM 779 CB SER A 52 -2.163 -11.167 -16.770 1.00 4.13 C ATOM 780 OG SER A 52 -1.996 -10.223 -15.718 1.00 4.13 O ATOM 0 H SER A 52 -0.062 -9.805 -17.082 1.00 4.31 H new ATOM 0 HA SER A 52 -1.728 -11.400 -18.876 1.00 31.20 H new ATOM 0 HB2 SER A 52 -3.213 -11.453 -16.839 1.00 4.13 H new ATOM 0 HB3 SER A 52 -1.601 -12.072 -16.539 1.00 4.13 H new ATOM 0 HG SER A 52 -2.232 -9.328 -16.041 1.00 4.13 H new ATOM 786 N PHE A 53 -3.257 -9.693 -19.753 1.00 14.43 N ATOM 787 CA PHE A 53 -4.293 -8.831 -20.340 1.00 4.03 C ATOM 788 C PHE A 53 -5.678 -9.441 -20.047 1.00 24.34 C ATOM 789 O PHE A 53 -5.789 -10.439 -19.318 1.00 32.41 O ATOM 790 CB PHE A 53 -4.055 -8.721 -21.878 1.00 22.51 C ATOM 791 CG PHE A 53 -2.664 -8.221 -22.260 1.00 14.11 C ATOM 792 CD1 PHE A 53 -2.368 -6.863 -22.241 1.00 5.15 C ATOM 793 CD2 PHE A 53 -1.652 -9.111 -22.640 1.00 52.22 C ATOM 794 CE1 PHE A 53 -1.113 -6.406 -22.589 1.00 30.33 C ATOM 795 CE2 PHE A 53 -0.397 -8.651 -22.989 1.00 54.20 C ATOM 796 CZ PHE A 53 -0.127 -7.297 -22.965 1.00 40.31 C ATOM 0 H PHE A 53 -3.069 -10.521 -20.318 1.00 14.43 H new ATOM 0 HA PHE A 53 -4.248 -7.832 -19.906 1.00 4.03 H new ATOM 0 HB2 PHE A 53 -4.214 -9.700 -22.330 1.00 22.51 H new ATOM 0 HB3 PHE A 53 -4.800 -8.049 -22.303 1.00 22.51 H new ATOM 0 HD1 PHE A 53 -3.131 -6.156 -21.950 1.00 5.15 H new ATOM 0 HD2 PHE A 53 -1.855 -10.171 -22.661 1.00 52.22 H new ATOM 0 HE1 PHE A 53 -0.901 -5.347 -22.567 1.00 30.33 H new ATOM 0 HE2 PHE A 53 0.373 -9.350 -23.281 1.00 54.20 H new ATOM 0 HZ PHE A 53 0.853 -6.936 -23.240 1.00 40.31 H new ATOM 806 N THR A 54 -6.722 -8.836 -20.609 1.00 61.21 N ATOM 807 CA THR A 54 -8.101 -9.349 -20.507 1.00 73.03 C ATOM 808 C THR A 54 -8.843 -9.151 -21.838 1.00 1.10 C ATOM 809 O THR A 54 -9.958 -9.648 -22.005 1.00 21.43 O ATOM 810 CB THR A 54 -8.876 -8.657 -19.333 1.00 11.21 C ATOM 811 OG1 THR A 54 -10.194 -9.220 -19.189 1.00 24.31 O ATOM 812 CG2 THR A 54 -8.976 -7.132 -19.522 1.00 33.44 C ATOM 0 H THR A 54 -6.644 -7.975 -21.150 1.00 61.21 H new ATOM 0 HA THR A 54 -8.052 -10.416 -20.290 1.00 73.03 H new ATOM 0 HB THR A 54 -8.304 -8.843 -18.424 1.00 11.21 H new ATOM 0 HG1 THR A 54 -10.470 -9.628 -20.036 1.00 24.31 H new ATOM 0 HG21 THR A 54 -9.521 -6.697 -18.684 1.00 33.44 H new ATOM 0 HG22 THR A 54 -7.974 -6.704 -19.565 1.00 33.44 H new ATOM 0 HG23 THR A 54 -9.504 -6.914 -20.451 1.00 33.44 H new ATOM 820 N GLN A 55 -8.203 -8.446 -22.793 1.00 30.12 N ATOM 821 CA GLN A 55 -8.815 -8.091 -24.087 1.00 11.04 C ATOM 822 C GLN A 55 -8.118 -8.822 -25.251 1.00 62.02 C ATOM 823 O GLN A 55 -6.919 -9.120 -25.178 1.00 0.31 O ATOM 824 CB GLN A 55 -8.732 -6.563 -24.301 1.00 54.31 C ATOM 825 CG GLN A 55 -9.430 -5.703 -23.228 1.00 53.22 C ATOM 826 CD GLN A 55 -10.942 -5.916 -23.164 1.00 25.41 C ATOM 827 OE1 GLN A 55 -11.442 -6.735 -22.391 1.00 25.24 O ATOM 828 NE2 GLN A 55 -11.673 -5.192 -23.994 1.00 2.14 N ATOM 0 H GLN A 55 -7.247 -8.107 -22.687 1.00 30.12 H new ATOM 0 HA GLN A 55 -9.860 -8.402 -24.068 1.00 11.04 H new ATOM 0 HB2 GLN A 55 -7.681 -6.276 -24.344 1.00 54.31 H new ATOM 0 HB3 GLN A 55 -9.167 -6.326 -25.272 1.00 54.31 H new ATOM 0 HG2 GLN A 55 -8.998 -5.931 -22.254 1.00 53.22 H new ATOM 0 HG3 GLN A 55 -9.228 -4.651 -23.429 1.00 53.22 H new ATOM 0 HE21 GLN A 55 -11.223 -4.524 -24.620 1.00 2.14 H new ATOM 0 HE22 GLN A 55 -12.687 -5.302 -24.009 1.00 2.14 H new ATOM 837 N LYS A 56 -8.890 -9.075 -26.328 1.00 34.13 N ATOM 838 CA LYS A 56 -8.443 -9.810 -27.523 1.00 41.14 C ATOM 839 C LYS A 56 -7.420 -8.995 -28.308 1.00 15.35 C ATOM 840 O LYS A 56 -6.264 -9.405 -28.419 1.00 43.23 O ATOM 841 CB LYS A 56 -9.684 -10.156 -28.401 1.00 10.51 C ATOM 842 CG LYS A 56 -9.418 -11.063 -29.622 1.00 51.21 C ATOM 843 CD LYS A 56 -8.802 -12.416 -29.210 1.00 70.31 C ATOM 844 CE LYS A 56 -8.501 -13.334 -30.401 1.00 65.32 C ATOM 845 NZ LYS A 56 -7.723 -14.530 -29.978 1.00 61.24 N ATOM 0 H LYS A 56 -9.860 -8.767 -26.390 1.00 34.13 H new ATOM 0 HA LYS A 56 -7.954 -10.736 -27.219 1.00 41.14 H new ATOM 0 HB2 LYS A 56 -10.428 -10.641 -27.769 1.00 10.51 H new ATOM 0 HB3 LYS A 56 -10.125 -9.224 -28.755 1.00 10.51 H new ATOM 0 HG2 LYS A 56 -10.352 -11.237 -30.155 1.00 51.21 H new ATOM 0 HG3 LYS A 56 -8.746 -10.554 -30.313 1.00 51.21 H new ATOM 0 HD2 LYS A 56 -7.880 -12.234 -28.658 1.00 70.31 H new ATOM 0 HD3 LYS A 56 -9.485 -12.926 -28.531 1.00 70.31 H new ATOM 0 HE2 LYS A 56 -9.435 -13.650 -30.864 1.00 65.32 H new ATOM 0 HE3 LYS A 56 -7.942 -12.782 -31.156 1.00 65.32 H new ATOM 0 HZ1 LYS A 56 -7.535 -15.132 -30.805 1.00 61.24 H new ATOM 0 HZ2 LYS A 56 -6.821 -14.227 -29.558 1.00 61.24 H new ATOM 0 HZ3 LYS A 56 -8.269 -15.068 -29.275 1.00 61.24 H new ATOM 859 N GLY A 57 -7.858 -7.827 -28.805 1.00 60.40 N ATOM 860 CA GLY A 57 -7.030 -6.981 -29.667 1.00 23.04 C ATOM 861 C GLY A 57 -5.749 -6.476 -29.009 1.00 31.22 C ATOM 862 O GLY A 57 -4.763 -6.222 -29.702 1.00 44.31 O ATOM 0 H GLY A 57 -8.787 -7.449 -28.621 1.00 60.40 H new ATOM 0 HA2 GLY A 57 -6.767 -7.543 -30.563 1.00 23.04 H new ATOM 0 HA3 GLY A 57 -7.621 -6.124 -29.990 1.00 23.04 H new ATOM 866 N ASN A 58 -5.767 -6.376 -27.668 1.00 21.03 N ATOM 867 CA ASN A 58 -4.619 -5.901 -26.880 1.00 62.30 C ATOM 868 C ASN A 58 -3.484 -6.932 -26.928 1.00 64.11 C ATOM 869 O ASN A 58 -2.313 -6.573 -27.091 1.00 24.54 O ATOM 870 CB ASN A 58 -5.030 -5.611 -25.411 1.00 41.11 C ATOM 871 CG ASN A 58 -6.116 -4.530 -25.269 1.00 61.45 C ATOM 872 OD1 ASN A 58 -6.906 -4.282 -26.185 1.00 64.12 O ATOM 873 ND2 ASN A 58 -6.183 -3.898 -24.108 1.00 51.12 N ATOM 0 H ASN A 58 -6.578 -6.623 -27.101 1.00 21.03 H new ATOM 0 HA ASN A 58 -4.266 -4.967 -27.318 1.00 62.30 H new ATOM 0 HB2 ASN A 58 -5.388 -6.534 -24.955 1.00 41.11 H new ATOM 0 HB3 ASN A 58 -4.147 -5.301 -24.852 1.00 41.11 H new ATOM 0 HD21 ASN A 58 -6.899 -3.188 -23.954 1.00 51.12 H new ATOM 0 HD22 ASN A 58 -5.519 -4.121 -23.367 1.00 51.12 H new ATOM 880 N LEU A 59 -3.848 -8.222 -26.800 1.00 44.11 N ATOM 881 CA LEU A 59 -2.886 -9.323 -26.904 1.00 44.03 C ATOM 882 C LEU A 59 -2.497 -9.562 -28.378 1.00 61.02 C ATOM 883 O LEU A 59 -1.335 -9.832 -28.672 1.00 51.40 O ATOM 884 CB LEU A 59 -3.456 -10.619 -26.279 1.00 41.30 C ATOM 885 CG LEU A 59 -2.469 -11.831 -26.256 1.00 62.33 C ATOM 886 CD1 LEU A 59 -1.198 -11.500 -25.452 1.00 60.53 C ATOM 887 CD2 LEU A 59 -3.146 -13.105 -25.728 1.00 55.33 C ATOM 0 H LEU A 59 -4.807 -8.523 -26.624 1.00 44.11 H new ATOM 0 HA LEU A 59 -1.991 -9.044 -26.348 1.00 44.03 H new ATOM 0 HB2 LEU A 59 -3.768 -10.405 -25.257 1.00 41.30 H new ATOM 0 HB3 LEU A 59 -4.350 -10.908 -26.831 1.00 41.30 H new ATOM 0 HG LEU A 59 -2.170 -12.026 -27.286 1.00 62.33 H new ATOM 0 HD11 LEU A 59 -0.531 -12.362 -25.454 1.00 60.53 H new ATOM 0 HD12 LEU A 59 -0.692 -10.648 -25.906 1.00 60.53 H new ATOM 0 HD13 LEU A 59 -1.470 -11.255 -24.425 1.00 60.53 H new ATOM 0 HD21 LEU A 59 -2.428 -13.925 -25.727 1.00 55.33 H new ATOM 0 HD22 LEU A 59 -3.502 -12.934 -24.712 1.00 55.33 H new ATOM 0 HD23 LEU A 59 -3.989 -13.362 -26.369 1.00 55.33 H new ATOM 899 N LEU A 60 -3.488 -9.426 -29.286 1.00 5.22 N ATOM 900 CA LEU A 60 -3.313 -9.675 -30.730 1.00 22.12 C ATOM 901 C LEU A 60 -2.225 -8.779 -31.333 1.00 71.21 C ATOM 902 O LEU A 60 -1.347 -9.268 -32.046 1.00 43.02 O ATOM 903 CB LEU A 60 -4.656 -9.479 -31.503 1.00 11.23 C ATOM 904 CG LEU A 60 -5.712 -10.619 -31.392 1.00 53.42 C ATOM 905 CD1 LEU A 60 -6.932 -10.315 -32.289 1.00 54.35 C ATOM 906 CD2 LEU A 60 -5.096 -11.984 -31.744 1.00 22.33 C ATOM 0 H LEU A 60 -4.434 -9.139 -29.035 1.00 5.22 H new ATOM 0 HA LEU A 60 -2.996 -10.712 -30.837 1.00 22.12 H new ATOM 0 HB2 LEU A 60 -5.117 -8.556 -31.152 1.00 11.23 H new ATOM 0 HB3 LEU A 60 -4.421 -9.337 -32.558 1.00 11.23 H new ATOM 0 HG LEU A 60 -6.051 -10.668 -30.357 1.00 53.42 H new ATOM 0 HD11 LEU A 60 -7.660 -11.122 -32.199 1.00 54.35 H new ATOM 0 HD12 LEU A 60 -7.390 -9.377 -31.975 1.00 54.35 H new ATOM 0 HD13 LEU A 60 -6.609 -10.232 -33.327 1.00 54.35 H new ATOM 0 HD21 LEU A 60 -5.857 -12.760 -31.658 1.00 22.33 H new ATOM 0 HD22 LEU A 60 -4.717 -11.960 -32.766 1.00 22.33 H new ATOM 0 HD23 LEU A 60 -4.277 -12.201 -31.058 1.00 22.33 H new ATOM 918 N ARG A 61 -2.285 -7.466 -31.028 1.00 10.42 N ATOM 919 CA ARG A 61 -1.296 -6.497 -31.535 1.00 12.24 C ATOM 920 C ARG A 61 0.079 -6.715 -30.867 1.00 43.35 C ATOM 921 O ARG A 61 1.120 -6.491 -31.477 1.00 60.03 O ATOM 922 CB ARG A 61 -1.811 -5.030 -31.363 1.00 60.41 C ATOM 923 CG ARG A 61 -2.049 -4.523 -29.907 1.00 0.50 C ATOM 924 CD ARG A 61 -0.796 -3.913 -29.230 1.00 25.03 C ATOM 925 NE ARG A 61 -1.088 -3.376 -27.887 1.00 71.24 N ATOM 926 CZ ARG A 61 -0.601 -2.220 -27.381 1.00 22.13 C ATOM 927 NH1 ARG A 61 0.232 -1.447 -28.089 1.00 34.12 N ATOM 928 NH2 ARG A 61 -0.931 -1.859 -26.145 1.00 41.24 N ATOM 0 H ARG A 61 -3.006 -7.055 -30.435 1.00 10.42 H new ATOM 0 HA ARG A 61 -1.164 -6.665 -32.604 1.00 12.24 H new ATOM 0 HB2 ARG A 61 -1.094 -4.362 -31.840 1.00 60.41 H new ATOM 0 HB3 ARG A 61 -2.748 -4.935 -31.911 1.00 60.41 H new ATOM 0 HG2 ARG A 61 -2.841 -3.774 -29.921 1.00 0.50 H new ATOM 0 HG3 ARG A 61 -2.407 -5.354 -29.300 1.00 0.50 H new ATOM 0 HD2 ARG A 61 -0.021 -4.675 -29.153 1.00 25.03 H new ATOM 0 HD3 ARG A 61 -0.398 -3.116 -29.858 1.00 25.03 H new ATOM 0 HE ARG A 61 -1.709 -3.922 -27.290 1.00 71.24 H new ATOM 0 HH11 ARG A 61 0.511 -1.726 -29.030 1.00 34.12 H new ATOM 0 HH12 ARG A 61 0.587 -0.579 -27.688 1.00 34.12 H new ATOM 0 HH21 ARG A 61 -1.546 -2.452 -25.588 1.00 41.24 H new ATOM 0 HH22 ARG A 61 -0.569 -0.989 -25.754 1.00 41.24 H new ATOM 942 N HIS A 62 0.053 -7.205 -29.621 1.00 30.21 N ATOM 943 CA HIS A 62 1.246 -7.324 -28.774 1.00 43.30 C ATOM 944 C HIS A 62 2.155 -8.491 -29.220 1.00 55.41 C ATOM 945 O HIS A 62 3.375 -8.332 -29.310 1.00 21.24 O ATOM 946 CB HIS A 62 0.805 -7.498 -27.301 1.00 34.01 C ATOM 947 CG HIS A 62 1.963 -7.606 -26.356 1.00 32.42 C ATOM 948 ND1 HIS A 62 2.712 -6.522 -25.961 1.00 30.43 N ATOM 949 CD2 HIS A 62 2.544 -8.695 -25.799 1.00 73.31 C ATOM 950 CE1 HIS A 62 3.709 -6.967 -25.209 1.00 25.30 C ATOM 951 NE2 HIS A 62 3.660 -8.286 -25.073 1.00 32.11 N ATOM 0 H HIS A 62 -0.801 -7.532 -29.170 1.00 30.21 H new ATOM 0 HA HIS A 62 1.836 -6.413 -28.874 1.00 43.30 H new ATOM 0 HB2 HIS A 62 0.183 -6.651 -27.011 1.00 34.01 H new ATOM 0 HB3 HIS A 62 0.187 -8.392 -27.215 1.00 34.01 H new ATOM 0 HD2 HIS A 62 2.199 -9.713 -25.901 1.00 73.31 H new ATOM 0 HE1 HIS A 62 4.465 -6.337 -24.764 1.00 25.30 H new ATOM 0 HE2 HIS A 62 4.304 -8.876 -24.547 1.00 32.11 H new ATOM 959 N ILE A 63 1.545 -9.661 -29.469 1.00 72.03 N ATOM 960 CA ILE A 63 2.269 -10.894 -29.870 1.00 14.23 C ATOM 961 C ILE A 63 2.970 -10.741 -31.238 1.00 25.23 C ATOM 962 O ILE A 63 3.930 -11.469 -31.535 1.00 24.31 O ATOM 963 CB ILE A 63 1.330 -12.160 -29.861 1.00 23.25 C ATOM 964 CG1 ILE A 63 0.114 -11.959 -30.821 1.00 1.21 C ATOM 965 CG2 ILE A 63 0.862 -12.477 -28.421 1.00 62.13 C ATOM 966 CD1 ILE A 63 -0.897 -13.102 -30.849 1.00 64.41 C ATOM 0 H ILE A 63 0.535 -9.786 -29.400 1.00 72.03 H new ATOM 0 HA ILE A 63 3.044 -11.049 -29.119 1.00 14.23 H new ATOM 0 HB ILE A 63 1.900 -13.014 -30.226 1.00 23.25 H new ATOM 0 HG12 ILE A 63 -0.405 -11.045 -30.534 1.00 1.21 H new ATOM 0 HG13 ILE A 63 0.493 -11.807 -31.832 1.00 1.21 H new ATOM 0 HG21 ILE A 63 0.215 -13.354 -28.434 1.00 62.13 H new ATOM 0 HG22 ILE A 63 1.730 -12.675 -27.792 1.00 62.13 H new ATOM 0 HG23 ILE A 63 0.311 -11.625 -28.022 1.00 62.13 H new ATOM 0 HD11 ILE A 63 -1.699 -12.861 -31.546 1.00 64.41 H new ATOM 0 HD12 ILE A 63 -0.401 -14.018 -31.169 1.00 64.41 H new ATOM 0 HD13 ILE A 63 -1.313 -13.244 -29.852 1.00 64.41 H new ATOM 978 N LYS A 64 2.450 -9.809 -32.070 1.00 52.15 N ATOM 979 CA LYS A 64 3.060 -9.430 -33.355 1.00 72.33 C ATOM 980 C LYS A 64 4.520 -8.956 -33.151 1.00 21.30 C ATOM 981 O LYS A 64 5.398 -9.285 -33.948 1.00 50.54 O ATOM 982 CB LYS A 64 2.207 -8.328 -34.043 1.00 62.41 C ATOM 983 CG LYS A 64 0.752 -8.756 -34.372 1.00 72.14 C ATOM 984 CD LYS A 64 -0.097 -7.629 -35.011 1.00 1.35 C ATOM 985 CE LYS A 64 0.396 -7.208 -36.402 1.00 44.12 C ATOM 986 NZ LYS A 64 0.371 -8.339 -37.365 1.00 51.22 N ATOM 0 H LYS A 64 1.591 -9.299 -31.863 1.00 52.15 H new ATOM 0 HA LYS A 64 3.084 -10.305 -34.004 1.00 72.33 H new ATOM 0 HB2 LYS A 64 2.177 -7.451 -33.396 1.00 62.41 H new ATOM 0 HB3 LYS A 64 2.702 -8.026 -34.966 1.00 62.41 H new ATOM 0 HG2 LYS A 64 0.778 -9.609 -35.050 1.00 72.14 H new ATOM 0 HG3 LYS A 64 0.265 -9.091 -33.456 1.00 72.14 H new ATOM 0 HD2 LYS A 64 -1.132 -7.962 -35.086 1.00 1.35 H new ATOM 0 HD3 LYS A 64 -0.089 -6.760 -34.353 1.00 1.35 H new ATOM 0 HE2 LYS A 64 -0.228 -6.397 -36.778 1.00 44.12 H new ATOM 0 HE3 LYS A 64 1.411 -6.819 -36.325 1.00 44.12 H new ATOM 0 HZ1 LYS A 64 0.530 -7.979 -38.328 1.00 51.22 H new ATOM 0 HZ2 LYS A 64 1.120 -9.019 -37.122 1.00 51.22 H new ATOM 0 HZ3 LYS A 64 -0.554 -8.812 -37.321 1.00 51.22 H new ATOM 1000 N LEU A 65 4.778 -8.222 -32.047 1.00 75.34 N ATOM 1001 CA LEU A 65 6.132 -7.708 -31.722 1.00 44.35 C ATOM 1002 C LEU A 65 7.101 -8.858 -31.332 1.00 75.20 C ATOM 1003 O LEU A 65 8.327 -8.698 -31.378 1.00 4.11 O ATOM 1004 CB LEU A 65 6.071 -6.621 -30.608 1.00 52.23 C ATOM 1005 CG LEU A 65 5.539 -5.205 -31.048 1.00 72.13 C ATOM 1006 CD1 LEU A 65 4.059 -5.233 -31.467 1.00 64.33 C ATOM 1007 CD2 LEU A 65 5.779 -4.169 -29.938 1.00 54.52 C ATOM 0 H LEU A 65 4.066 -7.970 -31.362 1.00 75.34 H new ATOM 0 HA LEU A 65 6.527 -7.239 -32.623 1.00 44.35 H new ATOM 0 HB2 LEU A 65 5.436 -6.991 -29.803 1.00 52.23 H new ATOM 0 HB3 LEU A 65 7.072 -6.498 -30.194 1.00 52.23 H new ATOM 0 HG LEU A 65 6.106 -4.911 -31.931 1.00 72.13 H new ATOM 0 HD11 LEU A 65 3.745 -4.231 -31.760 1.00 64.33 H new ATOM 0 HD12 LEU A 65 3.932 -5.914 -32.308 1.00 64.33 H new ATOM 0 HD13 LEU A 65 3.450 -5.573 -30.629 1.00 64.33 H new ATOM 0 HD21 LEU A 65 5.405 -3.197 -30.260 1.00 54.52 H new ATOM 0 HD22 LEU A 65 5.255 -4.477 -29.033 1.00 54.52 H new ATOM 0 HD23 LEU A 65 6.847 -4.097 -29.732 1.00 54.52 H new ATOM 1019 N HIS A 66 6.540 -10.023 -30.965 1.00 24.24 N ATOM 1020 CA HIS A 66 7.323 -11.244 -30.655 1.00 53.45 C ATOM 1021 C HIS A 66 7.583 -12.086 -31.926 1.00 32.02 C ATOM 1022 O HIS A 66 8.432 -12.983 -31.923 1.00 74.50 O ATOM 1023 CB HIS A 66 6.581 -12.093 -29.576 1.00 63.22 C ATOM 1024 CG HIS A 66 6.486 -11.410 -28.235 1.00 1.12 C ATOM 1025 ND1 HIS A 66 7.548 -11.309 -27.363 1.00 31.53 N ATOM 1026 CD2 HIS A 66 5.444 -10.784 -27.621 1.00 33.31 C ATOM 1027 CE1 HIS A 66 7.140 -10.644 -26.287 1.00 73.11 C ATOM 1028 NE2 HIS A 66 5.869 -10.300 -26.388 1.00 24.03 N ATOM 0 H HIS A 66 5.532 -10.150 -30.873 1.00 24.24 H new ATOM 0 HA HIS A 66 8.292 -10.936 -30.261 1.00 53.45 H new ATOM 0 HB2 HIS A 66 5.576 -12.320 -29.931 1.00 63.22 H new ATOM 0 HB3 HIS A 66 7.099 -13.045 -29.455 1.00 63.22 H new ATOM 0 HD2 HIS A 66 4.448 -10.680 -28.026 1.00 33.31 H new ATOM 0 HE1 HIS A 66 7.768 -10.414 -25.439 1.00 73.11 H new ATOM 0 HE2 HIS A 66 5.314 -9.786 -25.704 1.00 24.03 H new