USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 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 -163:sc= -4.24! USER MOD Set 1.2: A 49 CYS SG : rot -40:sc= -0.371! USER MOD Set 1.3: A 62 HIS : no HE2:sc= -2.71! C(o=-7.8!,f=-17!) USER MOD Set 1.4: A 66 HIS : no HD1:sc= -0.506 K(o=-7.8,f=-8.9) USER MOD Single : A 32 MET CE :methyl -143:sc= -0.246 (180deg=-0.747) 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 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.238 X(o=-0.24,f=0) USER MOD Single : A 47 ASN : amide:sc= -0.134 X(o=-0.13,f=-0.009) USER MOD Single : A 48 GLN : amide:sc= -0.0243 X(o=-0.024,f=-0.024) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot -40:sc= 0.403 USER MOD Single : A 55 GLN : amide:sc= 0.432 X(o=0.43,f=0) USER MOD Single : A 56 LYS NZ :NH3+ 169:sc=-0.00942 (180deg=-0.122) USER MOD Single : A 58 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -22.663 -12.790 -4.853 1.00 62.00 N ATOM 435 CA VAL A 30 -22.924 -11.815 -5.940 1.00 1.02 C ATOM 436 C VAL A 30 -21.744 -10.829 -6.149 1.00 32.42 C ATOM 437 O VAL A 30 -21.393 -10.503 -7.291 1.00 75.22 O ATOM 438 CB VAL A 30 -24.260 -11.024 -5.658 1.00 62.13 C ATOM 439 CG1 VAL A 30 -24.202 -10.273 -4.308 1.00 24.22 C ATOM 440 CG2 VAL A 30 -24.628 -10.067 -6.822 1.00 22.02 C ATOM 0 HA VAL A 30 -23.031 -12.385 -6.863 1.00 1.02 H new ATOM 0 HB VAL A 30 -25.057 -11.765 -5.589 1.00 62.13 H new ATOM 0 HG11 VAL A 30 -25.139 -9.740 -4.148 1.00 24.22 H new ATOM 0 HG12 VAL A 30 -24.049 -10.988 -3.500 1.00 24.22 H new ATOM 0 HG13 VAL A 30 -23.377 -9.561 -4.323 1.00 24.22 H new ATOM 0 HG21 VAL A 30 -25.554 -9.544 -6.584 1.00 22.02 H new ATOM 0 HG22 VAL A 30 -23.827 -9.341 -6.963 1.00 22.02 H new ATOM 0 HG23 VAL A 30 -24.761 -10.643 -7.738 1.00 22.02 H new ATOM 450 N LEU A 31 -21.124 -10.394 -5.033 1.00 53.45 N ATOM 451 CA LEU A 31 -19.986 -9.454 -5.038 1.00 24.53 C ATOM 452 C LEU A 31 -18.737 -10.179 -5.588 1.00 20.43 C ATOM 453 O LEU A 31 -17.955 -9.608 -6.362 1.00 75.14 O ATOM 454 CB LEU A 31 -19.795 -8.905 -3.585 1.00 3.35 C ATOM 455 CG LEU A 31 -18.823 -7.686 -3.353 1.00 0.24 C ATOM 456 CD1 LEU A 31 -19.140 -6.979 -2.014 1.00 71.32 C ATOM 457 CD2 LEU A 31 -17.330 -8.103 -3.377 1.00 53.35 C ATOM 0 H LEU A 31 -21.402 -10.688 -4.096 1.00 53.45 H new ATOM 0 HA LEU A 31 -20.166 -8.599 -5.690 1.00 24.53 H new ATOM 0 HB2 LEU A 31 -20.777 -8.619 -3.209 1.00 3.35 H new ATOM 0 HB3 LEU A 31 -19.443 -9.729 -2.965 1.00 3.35 H new ATOM 0 HG LEU A 31 -18.990 -6.997 -4.181 1.00 0.24 H new ATOM 0 HD11 LEU A 31 -18.457 -6.141 -1.874 1.00 71.32 H new ATOM 0 HD12 LEU A 31 -20.166 -6.612 -2.030 1.00 71.32 H new ATOM 0 HD13 LEU A 31 -19.020 -7.685 -1.192 1.00 71.32 H new ATOM 0 HD21 LEU A 31 -16.704 -7.226 -3.212 1.00 53.35 H new ATOM 0 HD22 LEU A 31 -17.144 -8.834 -2.590 1.00 53.35 H new ATOM 0 HD23 LEU A 31 -17.091 -8.543 -4.345 1.00 53.35 H new ATOM 469 N MET A 32 -18.595 -11.458 -5.195 1.00 51.21 N ATOM 470 CA MET A 32 -17.510 -12.341 -5.653 1.00 32.04 C ATOM 471 C MET A 32 -17.617 -12.577 -7.176 1.00 50.31 C ATOM 472 O MET A 32 -16.634 -12.435 -7.883 1.00 42.52 O ATOM 473 CB MET A 32 -17.571 -13.681 -4.868 1.00 43.05 C ATOM 474 CG MET A 32 -16.447 -14.684 -5.162 1.00 13.22 C ATOM 475 SD MET A 32 -16.591 -16.195 -4.181 1.00 53.45 S ATOM 476 CE MET A 32 -16.554 -15.565 -2.496 1.00 62.42 C ATOM 0 H MET A 32 -19.237 -11.911 -4.544 1.00 51.21 H new ATOM 0 HA MET A 32 -16.547 -11.868 -5.460 1.00 32.04 H new ATOM 0 HB2 MET A 32 -17.560 -13.455 -3.802 1.00 43.05 H new ATOM 0 HB3 MET A 32 -18.525 -14.162 -5.082 1.00 43.05 H new ATOM 0 HG2 MET A 32 -16.461 -14.940 -6.221 1.00 13.22 H new ATOM 0 HG3 MET A 32 -15.484 -14.215 -4.961 1.00 13.22 H new ATOM 0 HE1 MET A 32 -16.001 -16.257 -1.861 1.00 62.42 H new ATOM 0 HE2 MET A 32 -16.065 -14.591 -2.482 1.00 62.42 H new ATOM 0 HE3 MET A 32 -17.573 -15.465 -2.123 1.00 62.42 H new ATOM 486 N VAL A 33 -18.846 -12.858 -7.660 1.00 44.34 N ATOM 487 CA VAL A 33 -19.120 -13.158 -9.080 1.00 74.22 C ATOM 488 C VAL A 33 -18.875 -11.910 -9.953 1.00 30.41 C ATOM 489 O VAL A 33 -18.364 -12.024 -11.067 1.00 42.55 O ATOM 490 CB VAL A 33 -20.599 -13.675 -9.298 1.00 12.20 C ATOM 491 CG1 VAL A 33 -20.890 -13.983 -10.787 1.00 11.21 C ATOM 492 CG2 VAL A 33 -20.898 -14.919 -8.426 1.00 22.12 C ATOM 0 H VAL A 33 -19.680 -12.883 -7.073 1.00 44.34 H new ATOM 0 HA VAL A 33 -18.436 -13.952 -9.379 1.00 74.22 H new ATOM 0 HB VAL A 33 -21.261 -12.867 -8.986 1.00 12.20 H new ATOM 0 HG11 VAL A 33 -21.916 -14.335 -10.892 1.00 11.21 H new ATOM 0 HG12 VAL A 33 -20.755 -13.078 -11.379 1.00 11.21 H new ATOM 0 HG13 VAL A 33 -20.204 -14.753 -11.140 1.00 11.21 H new ATOM 0 HG21 VAL A 33 -21.922 -15.248 -8.600 1.00 22.12 H new ATOM 0 HG22 VAL A 33 -20.209 -15.722 -8.689 1.00 22.12 H new ATOM 0 HG23 VAL A 33 -20.773 -14.664 -7.374 1.00 22.12 H new ATOM 502 N HIS A 34 -19.238 -10.723 -9.415 1.00 3.03 N ATOM 503 CA HIS A 34 -19.008 -9.425 -10.085 1.00 22.44 C ATOM 504 C HIS A 34 -17.495 -9.163 -10.258 1.00 34.52 C ATOM 505 O HIS A 34 -17.066 -8.647 -11.297 1.00 63.55 O ATOM 506 CB HIS A 34 -19.676 -8.274 -9.288 1.00 1.24 C ATOM 507 CG HIS A 34 -19.471 -6.906 -9.903 1.00 75.00 C ATOM 508 ND1 HIS A 34 -18.520 -6.015 -9.458 1.00 34.11 N ATOM 509 CD2 HIS A 34 -20.085 -6.300 -10.946 1.00 31.33 C ATOM 510 CE1 HIS A 34 -18.562 -4.926 -10.197 1.00 14.23 C ATOM 511 NE2 HIS A 34 -19.502 -5.074 -11.108 1.00 54.43 N ATOM 0 H HIS A 34 -19.697 -10.639 -8.508 1.00 3.03 H new ATOM 0 HA HIS A 34 -19.463 -9.464 -11.075 1.00 22.44 H new ATOM 0 HB2 HIS A 34 -20.745 -8.471 -9.211 1.00 1.24 H new ATOM 0 HB3 HIS A 34 -19.279 -8.269 -8.273 1.00 1.24 H new ATOM 0 HD2 HIS A 34 -20.888 -6.710 -11.541 1.00 31.33 H new ATOM 0 HE1 HIS A 34 -17.932 -4.057 -10.077 1.00 14.23 H new ATOM 0 HE2 HIS A 34 -19.754 -4.386 -11.818 1.00 54.43 H new ATOM 520 N LYS A 35 -16.711 -9.536 -9.227 1.00 51.12 N ATOM 521 CA LYS A 35 -15.241 -9.483 -9.265 1.00 24.14 C ATOM 522 C LYS A 35 -14.698 -10.424 -10.362 1.00 33.14 C ATOM 523 O LYS A 35 -13.814 -10.045 -11.136 1.00 64.03 O ATOM 524 CB LYS A 35 -14.656 -9.877 -7.875 1.00 32.15 C ATOM 525 CG LYS A 35 -13.109 -9.955 -7.816 1.00 61.23 C ATOM 526 CD LYS A 35 -12.578 -10.571 -6.495 1.00 45.32 C ATOM 527 CE LYS A 35 -11.042 -10.682 -6.476 1.00 64.35 C ATOM 528 NZ LYS A 35 -10.535 -11.334 -5.236 1.00 31.52 N ATOM 0 H LYS A 35 -17.083 -9.883 -8.343 1.00 51.12 H new ATOM 0 HA LYS A 35 -14.933 -8.464 -9.500 1.00 24.14 H new ATOM 0 HB2 LYS A 35 -14.997 -9.153 -7.135 1.00 32.15 H new ATOM 0 HB3 LYS A 35 -15.065 -10.845 -7.586 1.00 32.15 H new ATOM 0 HG2 LYS A 35 -12.749 -10.549 -8.656 1.00 61.23 H new ATOM 0 HG3 LYS A 35 -12.696 -8.953 -7.934 1.00 61.23 H new ATOM 0 HD2 LYS A 35 -12.906 -9.960 -5.654 1.00 45.32 H new ATOM 0 HD3 LYS A 35 -13.013 -11.561 -6.358 1.00 45.32 H new ATOM 0 HE2 LYS A 35 -10.711 -11.252 -7.344 1.00 64.35 H new ATOM 0 HE3 LYS A 35 -10.607 -9.686 -6.563 1.00 64.35 H new ATOM 0 HZ1 LYS A 35 -9.497 -11.385 -5.270 1.00 31.52 H new ATOM 0 HZ2 LYS A 35 -10.827 -10.778 -4.407 1.00 31.52 H new ATOM 0 HZ3 LYS A 35 -10.927 -12.295 -5.164 1.00 31.52 H new ATOM 542 N ARG A 36 -15.271 -11.649 -10.429 1.00 74.45 N ATOM 543 CA ARG A 36 -14.846 -12.692 -11.387 1.00 44.51 C ATOM 544 C ARG A 36 -15.216 -12.316 -12.831 1.00 50.13 C ATOM 545 O ARG A 36 -14.541 -12.714 -13.778 1.00 52.03 O ATOM 546 CB ARG A 36 -15.496 -14.059 -11.048 1.00 12.42 C ATOM 547 CG ARG A 36 -15.227 -14.600 -9.630 1.00 2.30 C ATOM 548 CD ARG A 36 -13.741 -14.699 -9.280 1.00 52.42 C ATOM 549 NE ARG A 36 -12.992 -15.533 -10.235 1.00 11.34 N ATOM 550 CZ ARG A 36 -11.804 -16.101 -10.004 1.00 31.14 C ATOM 551 NH1 ARG A 36 -11.182 -15.958 -8.830 1.00 34.25 N ATOM 552 NH2 ARG A 36 -11.235 -16.817 -10.958 1.00 21.10 N ATOM 0 H ARG A 36 -16.038 -11.939 -9.822 1.00 74.45 H new ATOM 0 HA ARG A 36 -13.762 -12.771 -11.304 1.00 44.51 H new ATOM 0 HB2 ARG A 36 -16.574 -13.970 -11.183 1.00 12.42 H new ATOM 0 HB3 ARG A 36 -15.144 -14.796 -11.770 1.00 12.42 H new ATOM 0 HG2 ARG A 36 -15.720 -13.953 -8.904 1.00 2.30 H new ATOM 0 HG3 ARG A 36 -15.680 -15.587 -9.536 1.00 2.30 H new ATOM 0 HD2 ARG A 36 -13.308 -13.699 -9.259 1.00 52.42 H new ATOM 0 HD3 ARG A 36 -13.634 -15.114 -8.278 1.00 52.42 H new ATOM 0 HE ARG A 36 -13.415 -15.691 -11.150 1.00 11.34 H new ATOM 0 HH11 ARG A 36 -11.613 -15.407 -8.088 1.00 34.25 H new ATOM 0 HH12 ARG A 36 -10.276 -16.400 -8.676 1.00 34.25 H new ATOM 0 HH21 ARG A 36 -11.702 -16.931 -11.858 1.00 21.10 H new ATOM 0 HH22 ARG A 36 -10.329 -17.256 -10.795 1.00 21.10 H new ATOM 566 N SER A 37 -16.327 -11.579 -12.968 1.00 14.34 N ATOM 567 CA SER A 37 -16.841 -11.103 -14.259 1.00 74.43 C ATOM 568 C SER A 37 -16.003 -9.906 -14.757 1.00 14.31 C ATOM 569 O SER A 37 -15.828 -9.722 -15.966 1.00 13.02 O ATOM 570 CB SER A 37 -18.336 -10.711 -14.108 1.00 23.15 C ATOM 571 OG SER A 37 -18.905 -10.344 -15.353 1.00 61.10 O ATOM 0 H SER A 37 -16.901 -11.293 -12.175 1.00 14.34 H new ATOM 0 HA SER A 37 -16.762 -11.900 -14.999 1.00 74.43 H new ATOM 0 HB2 SER A 37 -18.892 -11.548 -13.685 1.00 23.15 H new ATOM 0 HB3 SER A 37 -18.427 -9.882 -13.407 1.00 23.15 H new ATOM 0 HG SER A 37 -19.847 -10.104 -15.224 1.00 61.10 H new ATOM 669 N PHE A 44 -5.945 -13.401 -21.099 1.00 44.22 N ATOM 670 CA PHE A 44 -5.050 -13.290 -22.260 1.00 20.15 C ATOM 671 C PHE A 44 -3.637 -12.914 -21.792 1.00 2.01 C ATOM 672 O PHE A 44 -3.316 -11.747 -21.620 1.00 64.31 O ATOM 673 CB PHE A 44 -5.611 -12.254 -23.268 1.00 40.41 C ATOM 674 CG PHE A 44 -7.011 -12.592 -23.756 1.00 14.43 C ATOM 675 CD1 PHE A 44 -7.221 -13.679 -24.593 1.00 14.44 C ATOM 676 CD2 PHE A 44 -8.113 -11.851 -23.356 1.00 53.15 C ATOM 677 CE1 PHE A 44 -8.491 -14.005 -25.019 1.00 71.40 C ATOM 678 CE2 PHE A 44 -9.380 -12.173 -23.786 1.00 44.02 C ATOM 679 CZ PHE A 44 -9.572 -13.256 -24.609 1.00 62.55 C ATOM 0 HA PHE A 44 -4.992 -14.251 -22.770 1.00 20.15 H new ATOM 0 HB2 PHE A 44 -5.624 -11.270 -22.799 1.00 40.41 H new ATOM 0 HB3 PHE A 44 -4.940 -12.190 -24.125 1.00 40.41 H new ATOM 0 HD1 PHE A 44 -6.380 -14.276 -24.914 1.00 14.44 H new ATOM 0 HD2 PHE A 44 -7.975 -11.007 -22.696 1.00 53.15 H new ATOM 0 HE1 PHE A 44 -8.639 -14.850 -25.676 1.00 71.40 H new ATOM 0 HE2 PHE A 44 -10.224 -11.574 -23.476 1.00 44.02 H new ATOM 0 HZ PHE A 44 -10.568 -13.520 -24.934 1.00 62.55 H new ATOM 689 N HIS A 45 -2.816 -13.938 -21.539 1.00 72.13 N ATOM 690 CA HIS A 45 -1.458 -13.770 -21.005 1.00 41.15 C ATOM 691 C HIS A 45 -0.436 -13.887 -22.124 1.00 11.34 C ATOM 692 O HIS A 45 -0.405 -14.905 -22.830 1.00 5.10 O ATOM 693 CB HIS A 45 -1.162 -14.838 -19.925 1.00 53.24 C ATOM 694 CG HIS A 45 -1.955 -14.668 -18.653 1.00 14.35 C ATOM 695 ND1 HIS A 45 -2.083 -15.655 -17.699 1.00 2.31 N ATOM 696 CD2 HIS A 45 -2.616 -13.593 -18.158 1.00 32.42 C ATOM 697 CE1 HIS A 45 -2.783 -15.188 -16.685 1.00 62.53 C ATOM 698 NE2 HIS A 45 -3.116 -13.941 -16.937 1.00 32.14 N ATOM 0 H HIS A 45 -3.075 -14.912 -21.699 1.00 72.13 H new ATOM 0 HA HIS A 45 -1.390 -12.780 -20.554 1.00 41.15 H new ATOM 0 HB2 HIS A 45 -1.369 -15.825 -20.340 1.00 53.24 H new ATOM 0 HB3 HIS A 45 -0.099 -14.810 -19.684 1.00 53.24 H new ATOM 0 HD2 HIS A 45 -2.727 -12.634 -18.643 1.00 32.42 H new ATOM 0 HE1 HIS A 45 -3.041 -15.739 -15.793 1.00 62.53 H new ATOM 0 HE2 HIS A 45 -3.658 -13.334 -16.322 1.00 32.14 H new ATOM 707 N CYS A 46 0.378 -12.836 -22.296 1.00 51.13 N ATOM 708 CA CYS A 46 1.581 -12.903 -23.107 1.00 75.53 C ATOM 709 C CYS A 46 2.577 -13.869 -22.447 1.00 12.20 C ATOM 710 O CYS A 46 3.232 -13.524 -21.455 1.00 24.03 O ATOM 711 CB CYS A 46 2.217 -11.514 -23.276 1.00 30.21 C ATOM 712 SG CYS A 46 3.828 -11.544 -24.161 1.00 63.02 S ATOM 0 H CYS A 46 0.213 -11.922 -21.874 1.00 51.13 H new ATOM 0 HA CYS A 46 1.317 -13.266 -24.100 1.00 75.53 H new ATOM 0 HB2 CYS A 46 1.525 -10.871 -23.820 1.00 30.21 H new ATOM 0 HB3 CYS A 46 2.361 -11.067 -22.292 1.00 30.21 H new ATOM 0 HG CYS A 46 4.461 -10.428 -23.949 1.00 63.02 H new ATOM 717 N ASN A 47 2.626 -15.094 -22.984 1.00 3.34 N ATOM 718 CA ASN A 47 3.534 -16.161 -22.510 1.00 63.54 C ATOM 719 C ASN A 47 5.007 -15.708 -22.599 1.00 51.12 C ATOM 720 O ASN A 47 5.844 -16.093 -21.772 1.00 53.01 O ATOM 721 CB ASN A 47 3.312 -17.459 -23.338 1.00 71.52 C ATOM 722 CG ASN A 47 1.871 -17.989 -23.266 1.00 1.23 C ATOM 723 OD1 ASN A 47 1.523 -18.790 -22.392 1.00 62.13 O ATOM 724 ND2 ASN A 47 1.023 -17.547 -24.185 1.00 64.15 N ATOM 0 H ASN A 47 2.036 -15.381 -23.765 1.00 3.34 H new ATOM 0 HA ASN A 47 3.307 -16.368 -21.464 1.00 63.54 H new ATOM 0 HB2 ASN A 47 3.569 -17.265 -24.380 1.00 71.52 H new ATOM 0 HB3 ASN A 47 3.994 -18.231 -22.980 1.00 71.52 H new ATOM 0 HD21 ASN A 47 0.055 -17.868 -24.182 1.00 64.15 H new ATOM 0 HD22 ASN A 47 1.339 -16.886 -24.894 1.00 64.15 H new ATOM 731 N GLN A 48 5.296 -14.876 -23.619 1.00 5.41 N ATOM 732 CA GLN A 48 6.612 -14.252 -23.825 1.00 31.24 C ATOM 733 C GLN A 48 6.708 -12.872 -23.119 1.00 43.25 C ATOM 734 O GLN A 48 6.683 -11.816 -23.790 1.00 23.15 O ATOM 735 CB GLN A 48 6.901 -14.165 -25.355 1.00 11.02 C ATOM 736 CG GLN A 48 8.317 -13.691 -25.733 1.00 4.11 C ATOM 737 CD GLN A 48 9.426 -14.634 -25.289 1.00 3.34 C ATOM 738 OE1 GLN A 48 9.949 -14.526 -24.184 1.00 52.31 O ATOM 739 NE2 GLN A 48 9.805 -15.556 -26.151 1.00 40.23 N ATOM 0 H GLN A 48 4.612 -14.617 -24.330 1.00 5.41 H new ATOM 0 HA GLN A 48 7.382 -14.871 -23.365 1.00 31.24 H new ATOM 0 HB2 GLN A 48 6.735 -15.148 -25.795 1.00 11.02 H new ATOM 0 HB3 GLN A 48 6.177 -13.487 -25.807 1.00 11.02 H new ATOM 0 HG2 GLN A 48 8.371 -13.568 -26.815 1.00 4.11 H new ATOM 0 HG3 GLN A 48 8.490 -12.710 -25.291 1.00 4.11 H new ATOM 0 HE21 GLN A 48 9.350 -15.620 -27.062 1.00 40.23 H new ATOM 0 HE22 GLN A 48 10.553 -16.205 -25.907 1.00 40.23 H new ATOM 748 N CYS A 49 6.675 -12.936 -21.751 1.00 25.23 N ATOM 749 CA CYS A 49 7.065 -11.855 -20.767 1.00 71.13 C ATOM 750 C CYS A 49 6.350 -12.068 -19.422 1.00 21.43 C ATOM 751 O CYS A 49 6.969 -11.950 -18.353 1.00 73.32 O ATOM 752 CB CYS A 49 6.775 -10.408 -21.242 1.00 10.34 C ATOM 753 SG CYS A 49 5.084 -10.134 -21.868 1.00 72.33 S ATOM 0 H CYS A 49 6.361 -13.781 -21.274 1.00 25.23 H new ATOM 0 HA CYS A 49 8.146 -11.951 -20.669 1.00 71.13 H new ATOM 0 HB2 CYS A 49 6.955 -9.725 -20.412 1.00 10.34 H new ATOM 0 HB3 CYS A 49 7.485 -10.149 -22.028 1.00 10.34 H new ATOM 0 HG CYS A 49 4.708 -11.163 -22.568 1.00 72.33 H new ATOM 758 N GLY A 50 5.044 -12.369 -19.497 1.00 72.32 N ATOM 759 CA GLY A 50 4.193 -12.469 -18.315 1.00 43.13 C ATOM 760 C GLY A 50 3.231 -11.293 -18.170 1.00 52.20 C ATOM 761 O GLY A 50 2.737 -11.022 -17.070 1.00 20.33 O ATOM 0 H GLY A 50 4.557 -12.548 -20.375 1.00 72.32 H new ATOM 0 HA2 GLY A 50 3.621 -13.395 -18.364 1.00 43.13 H new ATOM 0 HA3 GLY A 50 4.821 -12.529 -17.426 1.00 43.13 H new ATOM 765 N ALA A 51 2.946 -10.592 -19.289 1.00 30.40 N ATOM 766 CA ALA A 51 1.962 -9.494 -19.321 1.00 11.42 C ATOM 767 C ALA A 51 0.533 -10.075 -19.378 1.00 10.30 C ATOM 768 O ALA A 51 0.303 -11.099 -20.026 1.00 62.41 O ATOM 769 CB ALA A 51 2.234 -8.576 -20.525 1.00 1.55 C ATOM 0 H ALA A 51 3.390 -10.772 -20.189 1.00 30.40 H new ATOM 0 HA ALA A 51 2.055 -8.898 -18.413 1.00 11.42 H new ATOM 0 HB1 ALA A 51 1.502 -7.769 -20.540 1.00 1.55 H new ATOM 0 HB2 ALA A 51 3.236 -8.156 -20.443 1.00 1.55 H new ATOM 0 HB3 ALA A 51 2.157 -9.152 -21.447 1.00 1.55 H new ATOM 775 N SER A 52 -0.415 -9.424 -18.691 1.00 40.51 N ATOM 776 CA SER A 52 -1.805 -9.912 -18.565 1.00 63.14 C ATOM 777 C SER A 52 -2.794 -8.945 -19.242 1.00 50.20 C ATOM 778 O SER A 52 -2.696 -7.729 -19.064 1.00 62.22 O ATOM 779 CB SER A 52 -2.141 -10.094 -17.067 1.00 41.01 C ATOM 780 OG SER A 52 -1.962 -8.895 -16.319 1.00 43.02 O ATOM 0 H SER A 52 -0.245 -8.544 -18.205 1.00 40.51 H new ATOM 0 HA SER A 52 -1.897 -10.872 -19.073 1.00 63.14 H new ATOM 0 HB2 SER A 52 -3.173 -10.430 -16.968 1.00 41.01 H new ATOM 0 HB3 SER A 52 -1.509 -10.877 -16.649 1.00 41.01 H new ATOM 0 HG SER A 52 -2.188 -9.059 -15.380 1.00 43.02 H new ATOM 786 N PHE A 53 -3.742 -9.498 -20.022 1.00 23.14 N ATOM 787 CA PHE A 53 -4.762 -8.730 -20.762 1.00 52.02 C ATOM 788 C PHE A 53 -6.134 -9.401 -20.567 1.00 1.43 C ATOM 789 O PHE A 53 -6.213 -10.589 -20.221 1.00 60.50 O ATOM 790 CB PHE A 53 -4.419 -8.663 -22.285 1.00 34.34 C ATOM 791 CG PHE A 53 -3.001 -8.178 -22.603 1.00 34.43 C ATOM 792 CD1 PHE A 53 -2.659 -6.830 -22.480 1.00 43.02 C ATOM 793 CD2 PHE A 53 -2.004 -9.074 -23.007 1.00 15.35 C ATOM 794 CE1 PHE A 53 -1.379 -6.398 -22.768 1.00 72.12 C ATOM 795 CE2 PHE A 53 -0.727 -8.637 -23.292 1.00 61.52 C ATOM 796 CZ PHE A 53 -0.415 -7.302 -23.162 1.00 14.34 C ATOM 0 H PHE A 53 -3.822 -10.506 -20.158 1.00 23.14 H new ATOM 0 HA PHE A 53 -4.784 -7.711 -20.375 1.00 52.02 H new ATOM 0 HB2 PHE A 53 -4.554 -9.654 -22.718 1.00 34.34 H new ATOM 0 HB3 PHE A 53 -5.133 -8.001 -22.775 1.00 34.34 H new ATOM 0 HD1 PHE A 53 -3.403 -6.117 -22.156 1.00 43.02 H new ATOM 0 HD2 PHE A 53 -2.238 -10.124 -23.097 1.00 15.35 H new ATOM 0 HE1 PHE A 53 -1.133 -5.350 -22.684 1.00 72.12 H new ATOM 0 HE2 PHE A 53 0.026 -9.340 -23.616 1.00 61.52 H new ATOM 0 HZ PHE A 53 0.589 -6.962 -23.369 1.00 14.34 H new ATOM 806 N THR A 54 -7.206 -8.635 -20.792 1.00 71.02 N ATOM 807 CA THR A 54 -8.593 -9.143 -20.754 1.00 35.23 C ATOM 808 C THR A 54 -9.298 -8.855 -22.101 1.00 74.41 C ATOM 809 O THR A 54 -10.500 -9.089 -22.251 1.00 12.31 O ATOM 810 CB THR A 54 -9.372 -8.524 -19.540 1.00 22.51 C ATOM 811 OG1 THR A 54 -10.670 -9.135 -19.398 1.00 3.03 O ATOM 812 CG2 THR A 54 -9.525 -6.996 -19.658 1.00 11.00 C ATOM 0 H THR A 54 -7.142 -7.640 -21.007 1.00 71.02 H new ATOM 0 HA THR A 54 -8.578 -10.223 -20.610 1.00 35.23 H new ATOM 0 HB THR A 54 -8.776 -8.730 -18.651 1.00 22.51 H new ATOM 0 HG1 THR A 54 -11.064 -9.276 -20.284 1.00 3.03 H new ATOM 0 HG21 THR A 54 -10.071 -6.617 -18.794 1.00 11.00 H new ATOM 0 HG22 THR A 54 -8.539 -6.533 -19.696 1.00 11.00 H new ATOM 0 HG23 THR A 54 -10.074 -6.755 -20.568 1.00 11.00 H new ATOM 820 N GLN A 55 -8.500 -8.403 -23.103 1.00 24.24 N ATOM 821 CA GLN A 55 -8.985 -8.044 -24.460 1.00 2.25 C ATOM 822 C GLN A 55 -8.136 -8.730 -25.557 1.00 30.41 C ATOM 823 O GLN A 55 -6.931 -8.942 -25.375 1.00 53.41 O ATOM 824 CB GLN A 55 -8.944 -6.501 -24.655 1.00 33.31 C ATOM 825 CG GLN A 55 -9.903 -5.698 -23.746 1.00 32.12 C ATOM 826 CD GLN A 55 -11.388 -5.880 -24.093 1.00 12.24 C ATOM 827 OE1 GLN A 55 -11.939 -5.147 -24.918 1.00 2.33 O ATOM 828 NE2 GLN A 55 -12.044 -6.837 -23.462 1.00 24.32 N ATOM 0 H GLN A 55 -7.494 -8.277 -22.990 1.00 24.24 H new ATOM 0 HA GLN A 55 -10.013 -8.394 -24.551 1.00 2.25 H new ATOM 0 HB2 GLN A 55 -7.926 -6.155 -24.477 1.00 33.31 H new ATOM 0 HB3 GLN A 55 -9.180 -6.276 -25.695 1.00 33.31 H new ATOM 0 HG2 GLN A 55 -9.743 -5.998 -22.710 1.00 32.12 H new ATOM 0 HG3 GLN A 55 -9.651 -4.640 -23.814 1.00 32.12 H new ATOM 0 HE21 GLN A 55 -11.560 -7.427 -22.785 1.00 24.32 H new ATOM 0 HE22 GLN A 55 -13.035 -6.987 -23.652 1.00 24.32 H new ATOM 837 N LYS A 56 -8.794 -9.054 -26.695 1.00 11.31 N ATOM 838 CA LYS A 56 -8.152 -9.647 -27.892 1.00 34.34 C ATOM 839 C LYS A 56 -7.157 -8.671 -28.525 1.00 62.40 C ATOM 840 O LYS A 56 -5.983 -9.001 -28.675 1.00 25.21 O ATOM 841 CB LYS A 56 -9.229 -10.061 -28.948 1.00 41.13 C ATOM 842 CG LYS A 56 -10.099 -11.281 -28.566 1.00 30.44 C ATOM 843 CD LYS A 56 -9.290 -12.597 -28.499 1.00 43.25 C ATOM 844 CE LYS A 56 -10.182 -13.827 -28.231 1.00 31.25 C ATOM 845 NZ LYS A 56 -11.191 -14.052 -29.309 1.00 41.41 N ATOM 0 H LYS A 56 -9.797 -8.909 -26.809 1.00 11.31 H new ATOM 0 HA LYS A 56 -7.610 -10.536 -27.569 1.00 34.34 H new ATOM 0 HB2 LYS A 56 -9.886 -9.209 -29.125 1.00 41.13 H new ATOM 0 HB3 LYS A 56 -8.725 -10.276 -29.890 1.00 41.13 H new ATOM 0 HG2 LYS A 56 -10.568 -11.099 -27.599 1.00 30.44 H new ATOM 0 HG3 LYS A 56 -10.903 -11.391 -29.294 1.00 30.44 H new ATOM 0 HD2 LYS A 56 -8.754 -12.738 -29.438 1.00 43.25 H new ATOM 0 HD3 LYS A 56 -8.539 -12.518 -27.713 1.00 43.25 H new ATOM 0 HE2 LYS A 56 -9.554 -14.713 -28.136 1.00 31.25 H new ATOM 0 HE3 LYS A 56 -10.696 -13.697 -27.279 1.00 31.25 H new ATOM 0 HZ1 LYS A 56 -11.635 -14.984 -29.180 1.00 41.41 H new ATOM 0 HZ2 LYS A 56 -11.920 -13.312 -29.262 1.00 41.41 H new ATOM 0 HZ3 LYS A 56 -10.722 -14.018 -30.236 1.00 41.41 H new ATOM 859 N GLY A 57 -7.653 -7.471 -28.873 1.00 45.15 N ATOM 860 CA GLY A 57 -6.870 -6.453 -29.585 1.00 13.34 C ATOM 861 C GLY A 57 -5.564 -6.070 -28.893 1.00 50.12 C ATOM 862 O GLY A 57 -4.594 -5.712 -29.559 1.00 2.41 O ATOM 0 H GLY A 57 -8.609 -7.182 -28.667 1.00 45.15 H new ATOM 0 HA2 GLY A 57 -6.644 -6.820 -30.586 1.00 13.34 H new ATOM 0 HA3 GLY A 57 -7.481 -5.558 -29.704 1.00 13.34 H new ATOM 866 N ASN A 58 -5.560 -6.153 -27.550 1.00 62.51 N ATOM 867 CA ASN A 58 -4.372 -5.880 -26.719 1.00 3.24 C ATOM 868 C ASN A 58 -3.348 -7.016 -26.832 1.00 11.35 C ATOM 869 O ASN A 58 -2.153 -6.763 -27.027 1.00 35.42 O ATOM 870 CB ASN A 58 -4.780 -5.666 -25.235 1.00 4.53 C ATOM 871 CG ASN A 58 -5.499 -4.341 -24.986 1.00 43.54 C ATOM 872 OD1 ASN A 58 -6.211 -3.827 -25.847 1.00 52.44 O ATOM 873 ND2 ASN A 58 -5.292 -3.766 -23.816 1.00 35.21 N ATOM 0 H ASN A 58 -6.384 -6.412 -27.008 1.00 62.51 H new ATOM 0 HA ASN A 58 -3.908 -4.966 -27.088 1.00 3.24 H new ATOM 0 HB2 ASN A 58 -5.427 -6.486 -24.922 1.00 4.53 H new ATOM 0 HB3 ASN A 58 -3.887 -5.709 -24.611 1.00 4.53 H new ATOM 0 HD21 ASN A 58 -5.728 -2.869 -23.604 1.00 35.21 H new ATOM 0 HD22 ASN A 58 -4.696 -4.219 -23.123 1.00 35.21 H new ATOM 880 N LEU A 59 -3.834 -8.270 -26.718 1.00 14.43 N ATOM 881 CA LEU A 59 -2.977 -9.468 -26.755 1.00 32.21 C ATOM 882 C LEU A 59 -2.305 -9.622 -28.132 1.00 73.51 C ATOM 883 O LEU A 59 -1.095 -9.761 -28.215 1.00 54.44 O ATOM 884 CB LEU A 59 -3.797 -10.740 -26.429 1.00 71.41 C ATOM 885 CG LEU A 59 -2.980 -12.079 -26.407 1.00 43.00 C ATOM 886 CD1 LEU A 59 -1.981 -12.113 -25.230 1.00 22.11 C ATOM 887 CD2 LEU A 59 -3.907 -13.304 -26.395 1.00 14.13 C ATOM 0 H LEU A 59 -4.826 -8.477 -26.599 1.00 14.43 H new ATOM 0 HA LEU A 59 -2.202 -9.343 -25.999 1.00 32.21 H new ATOM 0 HB2 LEU A 59 -4.271 -10.607 -25.456 1.00 71.41 H new ATOM 0 HB3 LEU A 59 -4.597 -10.834 -27.163 1.00 71.41 H new ATOM 0 HG LEU A 59 -2.399 -12.121 -27.328 1.00 43.00 H new ATOM 0 HD11 LEU A 59 -1.432 -13.055 -25.246 1.00 22.11 H new ATOM 0 HD12 LEU A 59 -1.280 -11.283 -25.323 1.00 22.11 H new ATOM 0 HD13 LEU A 59 -2.524 -12.025 -24.289 1.00 22.11 H new ATOM 0 HD21 LEU A 59 -3.307 -14.214 -26.380 1.00 14.13 H new ATOM 0 HD22 LEU A 59 -4.541 -13.272 -25.509 1.00 14.13 H new ATOM 0 HD23 LEU A 59 -4.532 -13.296 -27.288 1.00 14.13 H new ATOM 899 N LEU A 60 -3.126 -9.559 -29.198 1.00 42.43 N ATOM 900 CA LEU A 60 -2.694 -9.770 -30.596 1.00 35.44 C ATOM 901 C LEU A 60 -1.649 -8.717 -31.033 1.00 3.40 C ATOM 902 O LEU A 60 -0.687 -9.027 -31.748 1.00 45.30 O ATOM 903 CB LEU A 60 -3.945 -9.743 -31.519 1.00 63.31 C ATOM 904 CG LEU A 60 -5.047 -10.806 -31.201 1.00 73.43 C ATOM 905 CD1 LEU A 60 -6.304 -10.591 -32.062 1.00 31.45 C ATOM 906 CD2 LEU A 60 -4.505 -12.246 -31.354 1.00 21.21 C ATOM 0 H LEU A 60 -4.122 -9.357 -29.113 1.00 42.43 H new ATOM 0 HA LEU A 60 -2.207 -10.742 -30.676 1.00 35.44 H new ATOM 0 HB2 LEU A 60 -4.395 -8.752 -31.461 1.00 63.31 H new ATOM 0 HB3 LEU A 60 -3.617 -9.884 -32.549 1.00 63.31 H new ATOM 0 HG LEU A 60 -5.335 -10.671 -30.159 1.00 73.43 H new ATOM 0 HD11 LEU A 60 -7.048 -11.348 -31.814 1.00 31.45 H new ATOM 0 HD12 LEU A 60 -6.714 -9.600 -31.866 1.00 31.45 H new ATOM 0 HD13 LEU A 60 -6.041 -10.673 -33.117 1.00 31.45 H new ATOM 0 HD21 LEU A 60 -5.297 -12.959 -31.125 1.00 21.21 H new ATOM 0 HD22 LEU A 60 -4.163 -12.399 -32.378 1.00 21.21 H new ATOM 0 HD23 LEU A 60 -3.672 -12.396 -30.667 1.00 21.21 H new ATOM 918 N ARG A 61 -1.849 -7.481 -30.554 1.00 21.23 N ATOM 919 CA ARG A 61 -0.959 -6.333 -30.818 1.00 35.42 C ATOM 920 C ARG A 61 0.381 -6.468 -30.057 1.00 54.33 C ATOM 921 O ARG A 61 1.422 -5.969 -30.500 1.00 15.45 O ATOM 922 CB ARG A 61 -1.696 -5.042 -30.398 1.00 21.23 C ATOM 923 CG ARG A 61 -0.965 -3.714 -30.671 1.00 61.14 C ATOM 924 CD ARG A 61 -1.765 -2.517 -30.140 1.00 13.05 C ATOM 925 NE ARG A 61 -1.145 -1.217 -30.448 1.00 64.22 N ATOM 926 CZ ARG A 61 -1.671 -0.024 -30.116 1.00 22.24 C ATOM 927 NH1 ARG A 61 -2.835 0.058 -29.463 1.00 74.22 N ATOM 928 NH2 ARG A 61 -1.039 1.087 -30.445 1.00 3.45 N ATOM 0 H ARG A 61 -2.645 -7.243 -29.963 1.00 21.23 H new ATOM 0 HA ARG A 61 -0.718 -6.300 -31.881 1.00 35.42 H new ATOM 0 HB2 ARG A 61 -2.657 -5.015 -30.912 1.00 21.23 H new ATOM 0 HB3 ARG A 61 -1.908 -5.102 -29.330 1.00 21.23 H new ATOM 0 HG2 ARG A 61 0.018 -3.734 -30.201 1.00 61.14 H new ATOM 0 HG3 ARG A 61 -0.803 -3.599 -31.743 1.00 61.14 H new ATOM 0 HD2 ARG A 61 -2.768 -2.543 -30.565 1.00 13.05 H new ATOM 0 HD3 ARG A 61 -1.874 -2.613 -29.060 1.00 13.05 H new ATOM 0 HE ARG A 61 -0.256 -1.221 -30.947 1.00 64.22 H new ATOM 0 HH11 ARG A 61 -3.338 -0.792 -29.209 1.00 74.22 H new ATOM 0 HH12 ARG A 61 -3.220 0.971 -29.219 1.00 74.22 H new ATOM 0 HH21 ARG A 61 -0.154 1.040 -30.950 1.00 3.45 H new ATOM 0 HH22 ARG A 61 -1.436 1.993 -30.194 1.00 3.45 H new ATOM 942 N HIS A 62 0.334 -7.127 -28.898 1.00 71.41 N ATOM 943 CA HIS A 62 1.529 -7.388 -28.081 1.00 43.14 C ATOM 944 C HIS A 62 2.367 -8.548 -28.679 1.00 31.23 C ATOM 945 O HIS A 62 3.582 -8.433 -28.834 1.00 11.12 O ATOM 946 CB HIS A 62 1.098 -7.703 -26.627 1.00 54.03 C ATOM 947 CG HIS A 62 2.238 -7.858 -25.650 1.00 14.12 C ATOM 948 ND1 HIS A 62 2.615 -6.897 -24.735 1.00 2.31 N ATOM 949 CD2 HIS A 62 3.063 -8.906 -25.450 1.00 73.41 C ATOM 950 CE1 HIS A 62 3.631 -7.386 -24.026 1.00 1.03 C ATOM 951 NE2 HIS A 62 3.943 -8.612 -24.422 1.00 3.24 N ATOM 0 H HIS A 62 -0.528 -7.495 -28.497 1.00 71.41 H new ATOM 0 HA HIS A 62 2.161 -6.500 -28.078 1.00 43.14 H new ATOM 0 HB2 HIS A 62 0.443 -6.906 -26.276 1.00 54.03 H new ATOM 0 HB3 HIS A 62 0.511 -8.621 -26.628 1.00 54.03 H new ATOM 0 HD1 HIS A 62 2.191 -5.976 -24.622 1.00 2.31 H new ATOM 0 HD2 HIS A 62 3.041 -9.832 -26.006 1.00 73.41 H new ATOM 0 HE1 HIS A 62 4.135 -6.854 -23.233 1.00 1.03 H new ATOM 959 N ILE A 63 1.696 -9.666 -29.003 1.00 42.02 N ATOM 960 CA ILE A 63 2.364 -10.930 -29.383 1.00 64.32 C ATOM 961 C ILE A 63 3.026 -10.854 -30.774 1.00 43.54 C ATOM 962 O ILE A 63 3.987 -11.590 -31.042 1.00 54.13 O ATOM 963 CB ILE A 63 1.395 -12.173 -29.295 1.00 42.02 C ATOM 964 CG1 ILE A 63 0.226 -12.067 -30.323 1.00 74.12 C ATOM 965 CG2 ILE A 63 0.862 -12.340 -27.853 1.00 2.02 C ATOM 966 CD1 ILE A 63 -0.773 -13.218 -30.283 1.00 13.31 C ATOM 0 H ILE A 63 0.678 -9.723 -29.010 1.00 42.02 H new ATOM 0 HA ILE A 63 3.157 -11.075 -28.649 1.00 64.32 H new ATOM 0 HB ILE A 63 1.967 -13.064 -29.555 1.00 42.02 H new ATOM 0 HG12 ILE A 63 -0.310 -11.134 -30.146 1.00 74.12 H new ATOM 0 HG13 ILE A 63 0.648 -12.007 -31.326 1.00 74.12 H new ATOM 0 HG21 ILE A 63 0.195 -13.201 -27.809 1.00 2.02 H new ATOM 0 HG22 ILE A 63 1.699 -12.493 -27.171 1.00 2.02 H new ATOM 0 HG23 ILE A 63 0.316 -11.443 -27.561 1.00 2.02 H new ATOM 0 HD11 ILE A 63 -1.547 -13.054 -31.033 1.00 13.31 H new ATOM 0 HD12 ILE A 63 -0.257 -14.155 -30.493 1.00 13.31 H new ATOM 0 HD13 ILE A 63 -1.230 -13.269 -29.295 1.00 13.31 H new ATOM 978 N LYS A 64 2.500 -9.970 -31.658 1.00 74.44 N ATOM 979 CA LYS A 64 3.063 -9.745 -33.007 1.00 61.41 C ATOM 980 C LYS A 64 4.531 -9.254 -32.934 1.00 30.34 C ATOM 981 O LYS A 64 5.326 -9.520 -33.843 1.00 25.12 O ATOM 982 CB LYS A 64 2.205 -8.728 -33.802 1.00 64.34 C ATOM 983 CG LYS A 64 2.279 -7.276 -33.280 1.00 11.22 C ATOM 984 CD LYS A 64 1.421 -6.297 -34.110 1.00 13.15 C ATOM 985 CE LYS A 64 1.482 -4.852 -33.582 1.00 65.01 C ATOM 986 NZ LYS A 64 0.556 -3.956 -34.322 1.00 1.44 N ATOM 0 H LYS A 64 1.680 -9.398 -31.455 1.00 74.44 H new ATOM 0 HA LYS A 64 3.048 -10.703 -33.528 1.00 61.41 H new ATOM 0 HB2 LYS A 64 2.522 -8.742 -34.845 1.00 64.34 H new ATOM 0 HB3 LYS A 64 1.165 -9.055 -33.781 1.00 64.34 H new ATOM 0 HG2 LYS A 64 1.949 -7.251 -32.242 1.00 11.22 H new ATOM 0 HG3 LYS A 64 3.317 -6.943 -33.292 1.00 11.22 H new ATOM 0 HD2 LYS A 64 1.759 -6.314 -35.146 1.00 13.15 H new ATOM 0 HD3 LYS A 64 0.385 -6.636 -34.106 1.00 13.15 H new ATOM 0 HE2 LYS A 64 1.229 -4.841 -32.522 1.00 65.01 H new ATOM 0 HE3 LYS A 64 2.501 -4.475 -33.670 1.00 65.01 H new ATOM 0 HZ1 LYS A 64 0.625 -2.992 -33.938 1.00 1.44 H new ATOM 0 HZ2 LYS A 64 0.813 -3.947 -35.330 1.00 1.44 H new ATOM 0 HZ3 LYS A 64 -0.419 -4.301 -34.217 1.00 1.44 H new ATOM 1000 N LEU A 65 4.871 -8.544 -31.833 1.00 44.14 N ATOM 1001 CA LEU A 65 6.234 -8.022 -31.589 1.00 64.54 C ATOM 1002 C LEU A 65 7.244 -9.180 -31.448 1.00 72.53 C ATOM 1003 O LEU A 65 8.416 -9.061 -31.824 1.00 41.42 O ATOM 1004 CB LEU A 65 6.237 -7.110 -30.327 1.00 52.22 C ATOM 1005 CG LEU A 65 5.189 -5.943 -30.333 1.00 34.33 C ATOM 1006 CD1 LEU A 65 5.276 -5.094 -29.053 1.00 41.43 C ATOM 1007 CD2 LEU A 65 5.319 -5.066 -31.595 1.00 23.44 C ATOM 0 H LEU A 65 4.209 -8.318 -31.091 1.00 44.14 H new ATOM 0 HA LEU A 65 6.541 -7.421 -32.445 1.00 64.54 H new ATOM 0 HB2 LEU A 65 6.056 -7.732 -29.450 1.00 52.22 H new ATOM 0 HB3 LEU A 65 7.232 -6.680 -30.213 1.00 52.22 H new ATOM 0 HG LEU A 65 4.201 -6.403 -30.354 1.00 34.33 H new ATOM 0 HD11 LEU A 65 4.535 -4.296 -29.095 1.00 41.43 H new ATOM 0 HD12 LEU A 65 5.083 -5.724 -28.185 1.00 41.43 H new ATOM 0 HD13 LEU A 65 6.272 -4.660 -28.972 1.00 41.43 H new ATOM 0 HD21 LEU A 65 4.576 -4.269 -31.562 1.00 23.44 H new ATOM 0 HD22 LEU A 65 6.317 -4.630 -31.634 1.00 23.44 H new ATOM 0 HD23 LEU A 65 5.155 -5.678 -32.482 1.00 23.44 H new ATOM 1019 N HIS A 66 6.741 -10.308 -30.918 1.00 74.11 N ATOM 1020 CA HIS A 66 7.502 -11.558 -30.741 1.00 34.41 C ATOM 1021 C HIS A 66 7.437 -12.433 -32.014 1.00 61.24 C ATOM 1022 O HIS A 66 8.282 -13.315 -32.220 1.00 21.14 O ATOM 1023 CB HIS A 66 6.929 -12.332 -29.529 1.00 54.41 C ATOM 1024 CG HIS A 66 6.782 -11.494 -28.288 1.00 54.02 C ATOM 1025 ND1 HIS A 66 7.817 -10.787 -27.728 1.00 53.45 N ATOM 1026 CD2 HIS A 66 5.691 -11.235 -27.517 1.00 22.11 C ATOM 1027 CE1 HIS A 66 7.345 -10.137 -26.668 1.00 10.40 C ATOM 1028 NE2 HIS A 66 6.054 -10.374 -26.487 1.00 63.25 N ATOM 0 H HIS A 66 5.776 -10.378 -30.594 1.00 74.11 H new ATOM 0 HA HIS A 66 8.548 -11.312 -30.560 1.00 34.41 H new ATOM 0 HB2 HIS A 66 5.955 -12.740 -29.798 1.00 54.41 H new ATOM 0 HB3 HIS A 66 7.580 -13.178 -29.310 1.00 54.41 H new ATOM 0 HD2 HIS A 66 4.701 -11.635 -27.679 1.00 22.11 H new ATOM 0 HE1 HIS A 66 7.940 -9.496 -26.034 1.00 10.40 H new ATOM 0 HE2 HIS A 66 5.454 -10.004 -25.750 1.00 63.25 H new