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 47:sc= -4.63! USER MOD Set 1.2: A 49 CYS SG : rot -114:sc= -0.525! USER MOD Set 1.3: A 62 HIS : no HD1:sc= 0.173 K(o=-8.3,f=-26!) USER MOD Set 1.4: A 66 HIS : no HD1:sc= -3.28! C(o=-8.3!,f=-17!) USER MOD Set 2.1: A 45 HIS : no HD1:sc= 1.11 K(o=2.4,f=-2.2) USER MOD Set 2.2: A 52 SER OG : rot -119:sc= 1.29 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HE2:sc= -0.643 K(o=-0.64,f=-2.3!) USER MOD Single : A 35 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0206) USER MOD Single : A 37 SER OG : rot -19:sc= 0.104 USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -20:sc= 0.186 USER MOD Single : A 55 GLN : amide:sc=-0.00831 X(o=-0.0083,f=-0.28) USER MOD Single : A 56 LYS NZ :NH3+ -159:sc= -0.139 (180deg=-0.546) USER MOD Single : A 58 ASN : amide:sc= -0.472 K(o=-0.47,f=-3.4!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -18.859 -32.681 -26.574 1.00 4.11 N ATOM 435 CA VAL A 30 -19.224 -31.645 -27.550 1.00 71.11 C ATOM 436 C VAL A 30 -20.105 -30.532 -26.938 1.00 60.44 C ATOM 437 O VAL A 30 -20.003 -29.375 -27.346 1.00 40.52 O ATOM 438 CB VAL A 30 -19.905 -32.259 -28.824 1.00 52.45 C ATOM 439 CG1 VAL A 30 -18.872 -33.016 -29.688 1.00 31.23 C ATOM 440 CG2 VAL A 30 -21.084 -33.181 -28.439 1.00 72.03 C ATOM 0 HA VAL A 30 -18.288 -31.179 -27.858 1.00 71.11 H new ATOM 0 HB VAL A 30 -20.306 -31.437 -29.417 1.00 52.45 H new ATOM 0 HG11 VAL A 30 -19.367 -33.433 -30.565 1.00 31.23 H new ATOM 0 HG12 VAL A 30 -18.089 -32.327 -30.006 1.00 31.23 H new ATOM 0 HG13 VAL A 30 -18.430 -33.823 -29.103 1.00 31.23 H new ATOM 0 HG21 VAL A 30 -21.535 -33.591 -29.342 1.00 72.03 H new ATOM 0 HG22 VAL A 30 -20.719 -33.996 -27.813 1.00 72.03 H new ATOM 0 HG23 VAL A 30 -21.830 -32.607 -27.889 1.00 72.03 H new ATOM 450 N LEU A 31 -20.941 -30.866 -25.936 1.00 0.42 N ATOM 451 CA LEU A 31 -21.751 -29.856 -25.218 1.00 43.31 C ATOM 452 C LEU A 31 -20.808 -28.931 -24.415 1.00 73.25 C ATOM 453 O LEU A 31 -20.940 -27.703 -24.458 1.00 32.33 O ATOM 454 CB LEU A 31 -22.806 -30.504 -24.266 1.00 63.43 C ATOM 455 CG LEU A 31 -23.969 -31.336 -24.924 1.00 13.31 C ATOM 456 CD1 LEU A 31 -24.746 -30.517 -25.973 1.00 44.01 C ATOM 457 CD2 LEU A 31 -23.473 -32.680 -25.507 1.00 0.44 C ATOM 0 H LEU A 31 -21.075 -31.821 -25.605 1.00 0.42 H new ATOM 0 HA LEU A 31 -22.306 -29.282 -25.960 1.00 43.31 H new ATOM 0 HB2 LEU A 31 -22.276 -31.157 -23.573 1.00 63.43 H new ATOM 0 HB3 LEU A 31 -23.256 -29.708 -23.673 1.00 63.43 H new ATOM 0 HG LEU A 31 -24.666 -31.576 -24.121 1.00 13.31 H new ATOM 0 HD11 LEU A 31 -25.538 -31.131 -26.400 1.00 44.01 H new ATOM 0 HD12 LEU A 31 -25.184 -29.639 -25.498 1.00 44.01 H new ATOM 0 HD13 LEU A 31 -24.066 -30.200 -26.764 1.00 44.01 H new ATOM 0 HD21 LEU A 31 -24.312 -33.217 -25.949 1.00 0.44 H new ATOM 0 HD22 LEU A 31 -22.721 -32.489 -26.272 1.00 0.44 H new ATOM 0 HD23 LEU A 31 -23.036 -33.283 -24.711 1.00 0.44 H new ATOM 469 N MET A 32 -19.829 -29.551 -23.722 1.00 53.33 N ATOM 470 CA MET A 32 -18.863 -28.840 -22.858 1.00 52.41 C ATOM 471 C MET A 32 -17.920 -27.913 -23.659 1.00 31.13 C ATOM 472 O MET A 32 -17.614 -26.814 -23.196 1.00 70.43 O ATOM 473 CB MET A 32 -18.046 -29.849 -21.996 1.00 64.43 C ATOM 474 CG MET A 32 -16.935 -29.207 -21.137 1.00 71.35 C ATOM 475 SD MET A 32 -17.552 -27.878 -20.077 1.00 71.24 S ATOM 476 CE MET A 32 -16.029 -27.198 -19.417 1.00 10.43 C ATOM 0 H MET A 32 -19.686 -30.561 -23.746 1.00 53.33 H new ATOM 0 HA MET A 32 -19.444 -28.201 -22.194 1.00 52.41 H new ATOM 0 HB2 MET A 32 -18.732 -30.384 -21.339 1.00 64.43 H new ATOM 0 HB3 MET A 32 -17.595 -30.589 -22.657 1.00 64.43 H new ATOM 0 HG2 MET A 32 -16.471 -29.975 -20.517 1.00 71.35 H new ATOM 0 HG3 MET A 32 -16.158 -28.813 -21.791 1.00 71.35 H new ATOM 0 HE1 MET A 32 -16.261 -26.370 -18.747 1.00 10.43 H new ATOM 0 HE2 MET A 32 -15.494 -27.972 -18.867 1.00 10.43 H new ATOM 0 HE3 MET A 32 -15.406 -26.839 -20.236 1.00 10.43 H new ATOM 486 N VAL A 33 -17.462 -28.346 -24.848 1.00 31.32 N ATOM 487 CA VAL A 33 -16.542 -27.530 -25.680 1.00 31.45 C ATOM 488 C VAL A 33 -17.269 -26.277 -26.231 1.00 34.51 C ATOM 489 O VAL A 33 -16.678 -25.189 -26.325 1.00 31.33 O ATOM 490 CB VAL A 33 -15.882 -28.365 -26.843 1.00 23.11 C ATOM 491 CG1 VAL A 33 -16.908 -28.850 -27.874 1.00 73.02 C ATOM 492 CG2 VAL A 33 -14.741 -27.594 -27.546 1.00 44.50 C ATOM 0 H VAL A 33 -17.708 -29.248 -25.256 1.00 31.32 H new ATOM 0 HA VAL A 33 -15.729 -27.201 -25.033 1.00 31.45 H new ATOM 0 HB VAL A 33 -15.450 -29.243 -26.363 1.00 23.11 H new ATOM 0 HG11 VAL A 33 -16.400 -29.419 -28.653 1.00 73.02 H new ATOM 0 HG12 VAL A 33 -17.645 -29.485 -27.383 1.00 73.02 H new ATOM 0 HG13 VAL A 33 -17.409 -27.991 -28.321 1.00 73.02 H new ATOM 0 HG21 VAL A 33 -14.319 -28.212 -28.339 1.00 44.50 H new ATOM 0 HG22 VAL A 33 -15.135 -26.672 -27.975 1.00 44.50 H new ATOM 0 HG23 VAL A 33 -13.964 -27.354 -26.821 1.00 44.50 H new ATOM 502 N HIS A 34 -18.568 -26.432 -26.553 1.00 51.04 N ATOM 503 CA HIS A 34 -19.433 -25.313 -26.980 1.00 72.12 C ATOM 504 C HIS A 34 -19.737 -24.375 -25.794 1.00 62.12 C ATOM 505 O HIS A 34 -19.885 -23.160 -25.980 1.00 33.03 O ATOM 506 CB HIS A 34 -20.752 -25.839 -27.603 1.00 1.34 C ATOM 507 CG HIS A 34 -20.598 -26.524 -28.945 1.00 65.01 C ATOM 508 ND1 HIS A 34 -21.039 -27.806 -29.211 1.00 11.42 N ATOM 509 CD2 HIS A 34 -20.044 -26.089 -30.101 1.00 32.11 C ATOM 510 CE1 HIS A 34 -20.776 -28.113 -30.465 1.00 52.22 C ATOM 511 NE2 HIS A 34 -20.173 -27.093 -31.021 1.00 20.22 N ATOM 0 H HIS A 34 -19.046 -27.332 -26.525 1.00 51.04 H new ATOM 0 HA HIS A 34 -18.897 -24.746 -27.741 1.00 72.12 H new ATOM 0 HB2 HIS A 34 -21.212 -26.539 -26.905 1.00 1.34 H new ATOM 0 HB3 HIS A 34 -21.442 -25.002 -27.716 1.00 1.34 H new ATOM 0 HD1 HIS A 34 -21.498 -28.421 -28.539 1.00 11.42 H new ATOM 0 HD2 HIS A 34 -19.584 -25.126 -30.267 1.00 32.11 H new ATOM 0 HE1 HIS A 34 -21.017 -29.047 -30.951 1.00 52.22 H new ATOM 520 N LYS A 35 -19.829 -24.956 -24.578 1.00 14.13 N ATOM 521 CA LYS A 35 -20.065 -24.200 -23.335 1.00 4.01 C ATOM 522 C LYS A 35 -18.803 -23.401 -22.950 1.00 61.24 C ATOM 523 O LYS A 35 -18.894 -22.269 -22.476 1.00 13.42 O ATOM 524 CB LYS A 35 -20.466 -25.163 -22.185 1.00 14.34 C ATOM 525 CG LYS A 35 -20.783 -24.467 -20.839 1.00 15.12 C ATOM 526 CD LYS A 35 -22.028 -23.553 -20.903 1.00 5.54 C ATOM 527 CE LYS A 35 -22.247 -22.750 -19.607 1.00 74.10 C ATOM 528 NZ LYS A 35 -22.343 -23.626 -18.406 1.00 4.51 N ATOM 0 H LYS A 35 -19.741 -25.962 -24.434 1.00 14.13 H new ATOM 0 HA LYS A 35 -20.884 -23.500 -23.502 1.00 4.01 H new ATOM 0 HB2 LYS A 35 -21.340 -25.736 -22.497 1.00 14.34 H new ATOM 0 HB3 LYS A 35 -19.657 -25.876 -22.028 1.00 14.34 H new ATOM 0 HG2 LYS A 35 -20.937 -25.226 -20.072 1.00 15.12 H new ATOM 0 HG3 LYS A 35 -19.921 -23.875 -20.532 1.00 15.12 H new ATOM 0 HD2 LYS A 35 -21.923 -22.862 -21.740 1.00 5.54 H new ATOM 0 HD3 LYS A 35 -22.910 -24.162 -21.101 1.00 5.54 H new ATOM 0 HE2 LYS A 35 -21.425 -22.046 -19.475 1.00 74.10 H new ATOM 0 HE3 LYS A 35 -23.160 -22.161 -19.698 1.00 74.10 H new ATOM 0 HZ1 LYS A 35 -22.541 -23.044 -17.567 1.00 4.51 H new ATOM 0 HZ2 LYS A 35 -23.111 -24.314 -18.539 1.00 4.51 H new ATOM 0 HZ3 LYS A 35 -21.444 -24.132 -18.272 1.00 4.51 H new ATOM 542 N ARG A 36 -17.628 -24.007 -23.203 1.00 41.44 N ATOM 543 CA ARG A 36 -16.310 -23.419 -22.881 1.00 64.34 C ATOM 544 C ARG A 36 -15.970 -22.301 -23.884 1.00 33.53 C ATOM 545 O ARG A 36 -15.118 -21.446 -23.615 1.00 72.21 O ATOM 546 CB ARG A 36 -15.224 -24.530 -22.885 1.00 51.25 C ATOM 547 CG ARG A 36 -13.849 -24.119 -22.301 1.00 54.32 C ATOM 548 CD ARG A 36 -13.943 -23.693 -20.822 1.00 14.14 C ATOM 549 NE ARG A 36 -12.647 -23.301 -20.252 1.00 35.50 N ATOM 550 CZ ARG A 36 -12.432 -23.049 -18.955 1.00 64.14 C ATOM 551 NH1 ARG A 36 -13.418 -23.120 -18.069 1.00 64.14 N ATOM 552 NH2 ARG A 36 -11.225 -22.716 -18.541 1.00 73.34 N ATOM 0 H ARG A 36 -17.564 -24.926 -23.640 1.00 41.44 H new ATOM 0 HA ARG A 36 -16.343 -22.977 -21.885 1.00 64.34 H new ATOM 0 HB2 ARG A 36 -15.599 -25.383 -22.320 1.00 51.25 H new ATOM 0 HB3 ARG A 36 -15.078 -24.867 -23.911 1.00 51.25 H new ATOM 0 HG2 ARG A 36 -13.154 -24.954 -22.393 1.00 54.32 H new ATOM 0 HG3 ARG A 36 -13.439 -23.297 -22.888 1.00 54.32 H new ATOM 0 HD2 ARG A 36 -14.639 -22.859 -20.734 1.00 14.14 H new ATOM 0 HD3 ARG A 36 -14.356 -24.516 -20.239 1.00 14.14 H new ATOM 0 HE ARG A 36 -11.855 -23.215 -20.889 1.00 35.50 H new ATOM 0 HH11 ARG A 36 -14.359 -23.370 -18.372 1.00 64.14 H new ATOM 0 HH12 ARG A 36 -13.234 -22.924 -17.085 1.00 64.14 H new ATOM 0 HH21 ARG A 36 -10.457 -22.651 -19.209 1.00 73.34 H new ATOM 0 HH22 ARG A 36 -11.060 -22.524 -17.553 1.00 73.34 H new ATOM 566 N SER A 37 -16.665 -22.315 -25.043 1.00 62.12 N ATOM 567 CA SER A 37 -16.608 -21.232 -26.037 1.00 13.51 C ATOM 568 C SER A 37 -17.276 -19.949 -25.487 1.00 63.12 C ATOM 569 O SER A 37 -17.107 -18.868 -26.044 1.00 12.23 O ATOM 570 CB SER A 37 -17.276 -21.696 -27.350 1.00 63.00 C ATOM 571 OG SER A 37 -17.196 -20.715 -28.377 1.00 33.53 O ATOM 0 H SER A 37 -17.282 -23.082 -25.312 1.00 62.12 H new ATOM 0 HA SER A 37 -15.565 -20.992 -26.246 1.00 13.51 H new ATOM 0 HB2 SER A 37 -16.799 -22.615 -27.692 1.00 63.00 H new ATOM 0 HB3 SER A 37 -18.323 -21.932 -27.158 1.00 63.00 H new ATOM 0 HG SER A 37 -17.016 -19.838 -27.978 1.00 33.53 H new ATOM 669 N PHE A 44 -6.130 -12.961 -20.867 1.00 52.11 N ATOM 670 CA PHE A 44 -5.292 -13.180 -22.058 1.00 50.13 C ATOM 671 C PHE A 44 -3.795 -13.077 -21.723 1.00 73.23 C ATOM 672 O PHE A 44 -3.140 -12.061 -21.972 1.00 52.53 O ATOM 673 CB PHE A 44 -5.695 -12.205 -23.198 1.00 13.43 C ATOM 674 CG PHE A 44 -7.116 -12.406 -23.714 1.00 63.31 C ATOM 675 CD1 PHE A 44 -7.434 -13.483 -24.545 1.00 74.04 C ATOM 676 CD2 PHE A 44 -8.130 -11.523 -23.372 1.00 30.42 C ATOM 677 CE1 PHE A 44 -8.722 -13.661 -25.010 1.00 60.40 C ATOM 678 CE2 PHE A 44 -9.419 -11.699 -23.838 1.00 42.34 C ATOM 679 CZ PHE A 44 -9.714 -12.769 -24.654 1.00 35.53 C ATOM 0 HA PHE A 44 -5.467 -14.196 -22.411 1.00 50.13 H new ATOM 0 HB2 PHE A 44 -5.591 -11.181 -22.840 1.00 13.43 H new ATOM 0 HB3 PHE A 44 -4.998 -12.325 -24.028 1.00 13.43 H new ATOM 0 HD1 PHE A 44 -6.663 -14.185 -24.827 1.00 74.04 H new ATOM 0 HD2 PHE A 44 -7.908 -10.683 -22.730 1.00 30.42 H new ATOM 0 HE1 PHE A 44 -8.953 -14.498 -25.652 1.00 60.40 H new ATOM 0 HE2 PHE A 44 -10.194 -10.999 -23.563 1.00 42.34 H new ATOM 0 HZ PHE A 44 -10.722 -12.910 -25.015 1.00 35.53 H new ATOM 689 N HIS A 45 -3.275 -14.166 -21.154 1.00 65.42 N ATOM 690 CA HIS A 45 -1.885 -14.264 -20.728 1.00 2.22 C ATOM 691 C HIS A 45 -1.075 -14.741 -21.931 1.00 73.25 C ATOM 692 O HIS A 45 -1.362 -15.801 -22.486 1.00 35.23 O ATOM 693 CB HIS A 45 -1.772 -15.247 -19.520 1.00 52.53 C ATOM 694 CG HIS A 45 -0.394 -15.327 -18.901 1.00 21.32 C ATOM 695 ND1 HIS A 45 -0.002 -14.542 -17.840 1.00 1.23 N ATOM 696 CD2 HIS A 45 0.684 -16.096 -19.205 1.00 73.23 C ATOM 697 CE1 HIS A 45 1.244 -14.824 -17.523 1.00 74.33 C ATOM 698 NE2 HIS A 45 1.684 -15.762 -18.333 1.00 42.23 N ATOM 0 H HIS A 45 -3.816 -15.012 -20.976 1.00 65.42 H new ATOM 0 HA HIS A 45 -1.499 -13.302 -20.391 1.00 2.22 H new ATOM 0 HB2 HIS A 45 -2.484 -14.942 -18.753 1.00 52.53 H new ATOM 0 HB3 HIS A 45 -2.066 -16.243 -19.850 1.00 52.53 H new ATOM 0 HD2 HIS A 45 0.741 -16.835 -19.990 1.00 73.23 H new ATOM 0 HE1 HIS A 45 1.811 -14.361 -16.729 1.00 74.33 H new ATOM 0 HE2 HIS A 45 2.617 -16.173 -18.314 1.00 42.23 H new ATOM 707 N CYS A 46 -0.110 -13.914 -22.346 1.00 71.44 N ATOM 708 CA CYS A 46 0.714 -14.151 -23.535 1.00 2.42 C ATOM 709 C CYS A 46 1.346 -15.566 -23.542 1.00 73.35 C ATOM 710 O CYS A 46 0.969 -16.408 -24.366 1.00 25.21 O ATOM 711 CB CYS A 46 1.785 -13.067 -23.576 1.00 24.05 C ATOM 712 SG CYS A 46 3.057 -13.285 -24.839 1.00 3.32 S ATOM 0 H CYS A 46 0.124 -13.049 -21.858 1.00 71.44 H new ATOM 0 HA CYS A 46 0.088 -14.105 -24.426 1.00 2.42 H new ATOM 0 HB2 CYS A 46 1.299 -12.105 -23.736 1.00 24.05 H new ATOM 0 HB3 CYS A 46 2.269 -13.021 -22.601 1.00 24.05 H new ATOM 0 HG CYS A 46 2.496 -13.585 -25.973 1.00 3.32 H new ATOM 717 N ASN A 47 2.266 -15.812 -22.582 1.00 43.24 N ATOM 718 CA ASN A 47 2.950 -17.123 -22.401 1.00 2.14 C ATOM 719 C ASN A 47 3.848 -17.046 -21.148 1.00 71.21 C ATOM 720 O ASN A 47 3.483 -17.546 -20.076 1.00 33.20 O ATOM 721 CB ASN A 47 3.778 -17.539 -23.666 1.00 52.42 C ATOM 722 CG ASN A 47 4.609 -18.816 -23.492 1.00 72.13 C ATOM 723 OD1 ASN A 47 4.226 -19.748 -22.785 1.00 53.23 O ATOM 724 ND2 ASN A 47 5.752 -18.869 -24.147 1.00 64.23 N ATOM 0 H ASN A 47 2.560 -15.107 -21.906 1.00 43.24 H new ATOM 0 HA ASN A 47 2.193 -17.896 -22.266 1.00 2.14 H new ATOM 0 HB2 ASN A 47 3.094 -17.678 -24.503 1.00 52.42 H new ATOM 0 HB3 ASN A 47 4.446 -16.720 -23.933 1.00 52.42 H new ATOM 0 HD21 ASN A 47 6.343 -19.697 -24.075 1.00 64.23 H new ATOM 0 HD22 ASN A 47 6.045 -18.082 -24.726 1.00 64.23 H new ATOM 731 N GLN A 48 4.996 -16.359 -21.285 1.00 4.41 N ATOM 732 CA GLN A 48 6.011 -16.272 -20.218 1.00 74.12 C ATOM 733 C GLN A 48 6.753 -14.913 -20.267 1.00 4.02 C ATOM 734 O GLN A 48 7.745 -14.700 -19.566 1.00 12.35 O ATOM 735 CB GLN A 48 6.976 -17.486 -20.379 1.00 61.22 C ATOM 736 CG GLN A 48 7.875 -17.785 -19.165 1.00 33.32 C ATOM 737 CD GLN A 48 8.787 -18.991 -19.388 1.00 41.44 C ATOM 738 OE1 GLN A 48 9.919 -18.853 -19.851 1.00 74.12 O ATOM 739 NE2 GLN A 48 8.275 -20.179 -19.100 1.00 31.11 N ATOM 0 H GLN A 48 5.246 -15.851 -22.133 1.00 4.41 H new ATOM 0 HA GLN A 48 5.542 -16.317 -19.235 1.00 74.12 H new ATOM 0 HB2 GLN A 48 6.382 -18.374 -20.596 1.00 61.22 H new ATOM 0 HB3 GLN A 48 7.613 -17.309 -21.246 1.00 61.22 H new ATOM 0 HG2 GLN A 48 8.485 -16.909 -18.946 1.00 33.32 H new ATOM 0 HG3 GLN A 48 7.250 -17.965 -18.291 1.00 33.32 H new ATOM 0 HE21 GLN A 48 7.332 -20.249 -18.717 1.00 31.11 H new ATOM 0 HE22 GLN A 48 8.824 -21.024 -19.261 1.00 31.11 H new ATOM 748 N CYS A 49 6.238 -13.971 -21.077 1.00 15.11 N ATOM 749 CA CYS A 49 6.875 -12.639 -21.263 1.00 62.22 C ATOM 750 C CYS A 49 6.458 -11.633 -20.166 1.00 54.32 C ATOM 751 O CYS A 49 7.048 -10.549 -20.059 1.00 30.03 O ATOM 752 CB CYS A 49 6.505 -12.086 -22.650 1.00 14.10 C ATOM 753 SG CYS A 49 4.728 -11.760 -22.852 1.00 41.54 S ATOM 0 H CYS A 49 5.382 -14.100 -21.617 1.00 15.11 H new ATOM 0 HA CYS A 49 7.954 -12.772 -21.186 1.00 62.22 H new ATOM 0 HB2 CYS A 49 7.057 -11.162 -22.823 1.00 14.10 H new ATOM 0 HB3 CYS A 49 6.825 -12.796 -23.412 1.00 14.10 H new ATOM 0 HG CYS A 49 4.235 -12.575 -23.737 1.00 41.54 H new ATOM 758 N GLY A 50 5.431 -11.988 -19.364 1.00 22.21 N ATOM 759 CA GLY A 50 4.918 -11.116 -18.298 1.00 35.21 C ATOM 760 C GLY A 50 3.687 -10.333 -18.707 1.00 72.44 C ATOM 761 O GLY A 50 2.733 -10.211 -17.922 1.00 43.22 O ATOM 0 H GLY A 50 4.942 -12.880 -19.440 1.00 22.21 H new ATOM 0 HA2 GLY A 50 4.681 -11.723 -17.424 1.00 35.21 H new ATOM 0 HA3 GLY A 50 5.701 -10.419 -17.999 1.00 35.21 H new ATOM 765 N ALA A 51 3.713 -9.794 -19.932 1.00 65.23 N ATOM 766 CA ALA A 51 2.622 -8.991 -20.478 1.00 75.43 C ATOM 767 C ALA A 51 1.336 -9.826 -20.625 1.00 34.31 C ATOM 768 O ALA A 51 1.306 -10.829 -21.351 1.00 50.54 O ATOM 769 CB ALA A 51 3.026 -8.364 -21.814 1.00 1.14 C ATOM 0 H ALA A 51 4.498 -9.906 -20.573 1.00 65.23 H new ATOM 0 HA ALA A 51 2.414 -8.185 -19.775 1.00 75.43 H new ATOM 0 HB1 ALA A 51 2.198 -7.770 -22.202 1.00 1.14 H new ATOM 0 HB2 ALA A 51 3.895 -7.723 -21.667 1.00 1.14 H new ATOM 0 HB3 ALA A 51 3.273 -9.152 -22.526 1.00 1.14 H new ATOM 775 N SER A 52 0.284 -9.403 -19.914 1.00 14.32 N ATOM 776 CA SER A 52 -0.987 -10.144 -19.829 1.00 62.23 C ATOM 777 C SER A 52 -2.169 -9.166 -19.863 1.00 31.23 C ATOM 778 O SER A 52 -2.214 -8.188 -19.104 1.00 34.42 O ATOM 779 CB SER A 52 -1.016 -10.992 -18.549 1.00 73.01 C ATOM 780 OG SER A 52 0.117 -11.849 -18.472 1.00 31.04 O ATOM 0 H SER A 52 0.287 -8.535 -19.379 1.00 14.32 H new ATOM 0 HA SER A 52 -1.070 -10.812 -20.686 1.00 62.23 H new ATOM 0 HB2 SER A 52 -1.040 -10.338 -17.677 1.00 73.01 H new ATOM 0 HB3 SER A 52 -1.928 -11.588 -18.526 1.00 73.01 H new ATOM 0 HG SER A 52 -0.180 -12.783 -18.455 1.00 31.04 H new ATOM 786 N PHE A 53 -3.125 -9.441 -20.751 1.00 73.21 N ATOM 787 CA PHE A 53 -4.203 -8.509 -21.105 1.00 35.12 C ATOM 788 C PHE A 53 -5.575 -9.066 -20.703 1.00 62.01 C ATOM 789 O PHE A 53 -5.717 -10.246 -20.382 1.00 32.54 O ATOM 790 CB PHE A 53 -4.125 -8.228 -22.630 1.00 45.54 C ATOM 791 CG PHE A 53 -2.751 -7.696 -23.060 1.00 52.10 C ATOM 792 CD1 PHE A 53 -2.405 -6.352 -22.867 1.00 61.13 C ATOM 793 CD2 PHE A 53 -1.789 -8.545 -23.611 1.00 73.14 C ATOM 794 CE1 PHE A 53 -1.149 -5.883 -23.228 1.00 24.32 C ATOM 795 CE2 PHE A 53 -0.539 -8.072 -23.960 1.00 33.32 C ATOM 796 CZ PHE A 53 -0.220 -6.742 -23.772 1.00 34.11 C ATOM 0 H PHE A 53 -3.176 -10.328 -21.253 1.00 73.21 H new ATOM 0 HA PHE A 53 -4.077 -7.575 -20.557 1.00 35.12 H new ATOM 0 HB2 PHE A 53 -4.343 -9.145 -23.177 1.00 45.54 H new ATOM 0 HB3 PHE A 53 -4.893 -7.504 -22.903 1.00 45.54 H new ATOM 0 HD1 PHE A 53 -3.124 -5.673 -22.432 1.00 61.13 H new ATOM 0 HD2 PHE A 53 -2.026 -9.587 -23.767 1.00 73.14 H new ATOM 0 HE1 PHE A 53 -0.900 -4.842 -23.082 1.00 24.32 H new ATOM 0 HE2 PHE A 53 0.192 -8.746 -24.382 1.00 33.32 H new ATOM 0 HZ PHE A 53 0.757 -6.376 -24.051 1.00 34.11 H new ATOM 806 N THR A 54 -6.581 -8.193 -20.693 1.00 51.23 N ATOM 807 CA THR A 54 -7.983 -8.579 -20.439 1.00 31.21 C ATOM 808 C THR A 54 -8.801 -8.481 -21.743 1.00 21.41 C ATOM 809 O THR A 54 -9.962 -8.893 -21.790 1.00 43.33 O ATOM 810 CB THR A 54 -8.608 -7.687 -19.304 1.00 2.23 C ATOM 811 OG1 THR A 54 -9.973 -8.057 -19.031 1.00 35.12 O ATOM 812 CG2 THR A 54 -8.539 -6.196 -19.643 1.00 42.01 C ATOM 0 H THR A 54 -6.455 -7.195 -20.860 1.00 51.23 H new ATOM 0 HA THR A 54 -8.009 -9.613 -20.096 1.00 31.21 H new ATOM 0 HB THR A 54 -8.009 -7.865 -18.411 1.00 2.23 H new ATOM 0 HG1 THR A 54 -10.337 -8.550 -19.796 1.00 35.12 H new ATOM 0 HG21 THR A 54 -8.982 -5.618 -18.832 1.00 42.01 H new ATOM 0 HG22 THR A 54 -7.498 -5.900 -19.773 1.00 42.01 H new ATOM 0 HG23 THR A 54 -9.088 -6.007 -20.565 1.00 42.01 H new ATOM 820 N GLN A 55 -8.165 -7.953 -22.810 1.00 75.53 N ATOM 821 CA GLN A 55 -8.796 -7.755 -24.126 1.00 74.53 C ATOM 822 C GLN A 55 -7.907 -8.351 -25.230 1.00 4.33 C ATOM 823 O GLN A 55 -6.675 -8.151 -25.223 1.00 22.55 O ATOM 824 CB GLN A 55 -9.034 -6.243 -24.393 1.00 3.04 C ATOM 825 CG GLN A 55 -9.938 -5.545 -23.357 1.00 63.11 C ATOM 826 CD GLN A 55 -11.350 -6.122 -23.307 1.00 31.21 C ATOM 827 OE1 GLN A 55 -11.912 -6.549 -24.315 1.00 62.40 O ATOM 828 NE2 GLN A 55 -11.924 -6.175 -22.128 1.00 30.42 N ATOM 0 H GLN A 55 -7.191 -7.651 -22.779 1.00 75.53 H new ATOM 0 HA GLN A 55 -9.760 -8.264 -24.130 1.00 74.53 H new ATOM 0 HB2 GLN A 55 -8.070 -5.735 -24.416 1.00 3.04 H new ATOM 0 HB3 GLN A 55 -9.479 -6.127 -25.381 1.00 3.04 H new ATOM 0 HG2 GLN A 55 -9.482 -5.630 -22.370 1.00 63.11 H new ATOM 0 HG3 GLN A 55 -9.995 -4.482 -23.591 1.00 63.11 H new ATOM 0 HE21 GLN A 55 -11.437 -5.814 -21.307 1.00 30.42 H new ATOM 0 HE22 GLN A 55 -12.857 -6.577 -22.032 1.00 30.42 H new ATOM 837 N LYS A 56 -8.545 -9.084 -26.168 1.00 23.22 N ATOM 838 CA LYS A 56 -7.882 -9.657 -27.355 1.00 35.24 C ATOM 839 C LYS A 56 -7.347 -8.561 -28.282 1.00 11.01 C ATOM 840 O LYS A 56 -6.356 -8.775 -28.957 1.00 14.44 O ATOM 841 CB LYS A 56 -8.857 -10.585 -28.123 1.00 70.13 C ATOM 842 CG LYS A 56 -10.141 -9.893 -28.623 1.00 2.34 C ATOM 843 CD LYS A 56 -11.104 -10.847 -29.357 1.00 13.53 C ATOM 844 CE LYS A 56 -12.480 -10.204 -29.587 1.00 5.32 C ATOM 845 NZ LYS A 56 -13.134 -9.819 -28.301 1.00 62.40 N ATOM 0 H LYS A 56 -9.542 -9.295 -26.121 1.00 23.22 H new ATOM 0 HA LYS A 56 -7.032 -10.246 -27.010 1.00 35.24 H new ATOM 0 HB2 LYS A 56 -8.334 -11.012 -28.978 1.00 70.13 H new ATOM 0 HB3 LYS A 56 -9.136 -11.414 -27.473 1.00 70.13 H new ATOM 0 HG2 LYS A 56 -10.659 -9.448 -27.774 1.00 2.34 H new ATOM 0 HG3 LYS A 56 -9.868 -9.078 -29.293 1.00 2.34 H new ATOM 0 HD2 LYS A 56 -10.672 -11.133 -30.316 1.00 13.53 H new ATOM 0 HD3 LYS A 56 -11.223 -11.761 -28.776 1.00 13.53 H new ATOM 0 HE2 LYS A 56 -12.368 -9.321 -30.216 1.00 5.32 H new ATOM 0 HE3 LYS A 56 -13.121 -10.901 -30.127 1.00 5.32 H new ATOM 0 HZ1 LYS A 56 -14.160 -9.728 -28.447 1.00 62.40 H new ATOM 0 HZ2 LYS A 56 -12.950 -10.550 -27.585 1.00 62.40 H new ATOM 0 HZ3 LYS A 56 -12.749 -8.910 -27.974 1.00 62.40 H new ATOM 859 N GLY A 57 -7.986 -7.378 -28.267 1.00 14.12 N ATOM 860 CA GLY A 57 -7.520 -6.230 -29.059 1.00 53.52 C ATOM 861 C GLY A 57 -6.067 -5.861 -28.781 1.00 35.14 C ATOM 862 O GLY A 57 -5.287 -5.583 -29.702 1.00 42.14 O ATOM 0 H GLY A 57 -8.824 -7.194 -27.716 1.00 14.12 H new ATOM 0 HA2 GLY A 57 -7.634 -6.457 -30.119 1.00 53.52 H new ATOM 0 HA3 GLY A 57 -8.154 -5.369 -28.847 1.00 53.52 H new ATOM 866 N ASN A 58 -5.710 -5.899 -27.490 1.00 34.10 N ATOM 867 CA ASN A 58 -4.342 -5.620 -27.020 1.00 34.02 C ATOM 868 C ASN A 58 -3.421 -6.851 -27.205 1.00 62.02 C ATOM 869 O ASN A 58 -2.231 -6.702 -27.547 1.00 24.12 O ATOM 870 CB ASN A 58 -4.385 -5.203 -25.536 1.00 71.34 C ATOM 871 CG ASN A 58 -5.286 -3.985 -25.285 1.00 62.45 C ATOM 872 OD1 ASN A 58 -6.483 -4.128 -25.028 1.00 13.23 O ATOM 873 ND2 ASN A 58 -4.722 -2.792 -25.332 1.00 43.53 N ATOM 0 H ASN A 58 -6.362 -6.124 -26.739 1.00 34.10 H new ATOM 0 HA ASN A 58 -3.930 -4.806 -27.617 1.00 34.02 H new ATOM 0 HB2 ASN A 58 -4.741 -6.042 -24.938 1.00 71.34 H new ATOM 0 HB3 ASN A 58 -3.374 -4.977 -25.198 1.00 71.34 H new ATOM 0 HD21 ASN A 58 -5.280 -1.957 -25.153 1.00 43.53 H new ATOM 0 HD22 ASN A 58 -3.729 -2.706 -25.547 1.00 43.53 H new ATOM 880 N LEU A 59 -3.984 -8.064 -26.981 1.00 1.24 N ATOM 881 CA LEU A 59 -3.227 -9.331 -27.076 1.00 51.02 C ATOM 882 C LEU A 59 -2.740 -9.595 -28.516 1.00 42.23 C ATOM 883 O LEU A 59 -1.591 -9.986 -28.725 1.00 74.14 O ATOM 884 CB LEU A 59 -4.077 -10.540 -26.591 1.00 72.20 C ATOM 885 CG LEU A 59 -3.324 -11.920 -26.591 1.00 75.22 C ATOM 886 CD1 LEU A 59 -2.253 -11.997 -25.482 1.00 21.21 C ATOM 887 CD2 LEU A 59 -4.293 -13.118 -26.532 1.00 44.33 C ATOM 0 H LEU A 59 -4.965 -8.188 -26.732 1.00 1.24 H new ATOM 0 HA LEU A 59 -2.359 -9.224 -26.425 1.00 51.02 H new ATOM 0 HB2 LEU A 59 -4.430 -10.335 -25.580 1.00 72.20 H new ATOM 0 HB3 LEU A 59 -4.959 -10.624 -27.226 1.00 72.20 H new ATOM 0 HG LEU A 59 -2.802 -11.984 -27.546 1.00 75.22 H new ATOM 0 HD11 LEU A 59 -1.759 -12.968 -25.520 1.00 21.21 H new ATOM 0 HD12 LEU A 59 -1.516 -11.208 -25.633 1.00 21.21 H new ATOM 0 HD13 LEU A 59 -2.727 -11.869 -24.509 1.00 21.21 H new ATOM 0 HD21 LEU A 59 -3.723 -14.047 -26.534 1.00 44.33 H new ATOM 0 HD22 LEU A 59 -4.889 -13.060 -25.621 1.00 44.33 H new ATOM 0 HD23 LEU A 59 -4.953 -13.095 -27.399 1.00 44.33 H new ATOM 899 N LEU A 60 -3.634 -9.363 -29.500 1.00 31.02 N ATOM 900 CA LEU A 60 -3.371 -9.634 -30.928 1.00 25.25 C ATOM 901 C LEU A 60 -2.210 -8.765 -31.455 1.00 51.20 C ATOM 902 O LEU A 60 -1.424 -9.201 -32.310 1.00 50.12 O ATOM 903 CB LEU A 60 -4.659 -9.399 -31.772 1.00 2.51 C ATOM 904 CG LEU A 60 -5.861 -10.372 -31.517 1.00 64.21 C ATOM 905 CD1 LEU A 60 -7.102 -9.970 -32.354 1.00 32.15 C ATOM 906 CD2 LEU A 60 -5.463 -11.835 -31.775 1.00 75.43 C ATOM 0 H LEU A 60 -4.563 -8.980 -29.325 1.00 31.02 H new ATOM 0 HA LEU A 60 -3.077 -10.679 -31.025 1.00 25.25 H new ATOM 0 HB2 LEU A 60 -5.002 -8.381 -31.590 1.00 2.51 H new ATOM 0 HB3 LEU A 60 -4.390 -9.461 -32.826 1.00 2.51 H new ATOM 0 HG LEU A 60 -6.133 -10.286 -30.465 1.00 64.21 H new ATOM 0 HD11 LEU A 60 -7.917 -10.665 -32.153 1.00 32.15 H new ATOM 0 HD12 LEU A 60 -7.412 -8.960 -32.084 1.00 32.15 H new ATOM 0 HD13 LEU A 60 -6.851 -10.001 -33.414 1.00 32.15 H new ATOM 0 HD21 LEU A 60 -6.319 -12.483 -31.589 1.00 75.43 H new ATOM 0 HD22 LEU A 60 -5.141 -11.947 -32.810 1.00 75.43 H new ATOM 0 HD23 LEU A 60 -4.646 -12.113 -31.109 1.00 75.43 H new ATOM 918 N ARG A 61 -2.128 -7.537 -30.926 1.00 15.42 N ATOM 919 CA ARG A 61 -1.023 -6.601 -31.199 1.00 20.54 C ATOM 920 C ARG A 61 0.302 -7.166 -30.641 1.00 12.02 C ATOM 921 O ARG A 61 1.330 -7.176 -31.329 1.00 43.41 O ATOM 922 CB ARG A 61 -1.396 -5.211 -30.574 1.00 45.41 C ATOM 923 CG ARG A 61 -0.344 -4.067 -30.725 1.00 24.22 C ATOM 924 CD ARG A 61 0.664 -3.986 -29.555 1.00 5.33 C ATOM 925 NE ARG A 61 1.752 -3.012 -29.806 1.00 21.41 N ATOM 926 CZ ARG A 61 2.431 -2.343 -28.851 1.00 72.02 C ATOM 927 NH1 ARG A 61 2.128 -2.503 -27.564 1.00 22.14 N ATOM 928 NH2 ARG A 61 3.434 -1.541 -29.186 1.00 52.04 N ATOM 0 H ARG A 61 -2.831 -7.160 -30.291 1.00 15.42 H new ATOM 0 HA ARG A 61 -0.876 -6.470 -32.271 1.00 20.54 H new ATOM 0 HB2 ARG A 61 -2.330 -4.875 -31.025 1.00 45.41 H new ATOM 0 HB3 ARG A 61 -1.589 -5.357 -29.511 1.00 45.41 H new ATOM 0 HG2 ARG A 61 0.205 -4.212 -31.656 1.00 24.22 H new ATOM 0 HG3 ARG A 61 -0.867 -3.114 -30.808 1.00 24.22 H new ATOM 0 HD2 ARG A 61 0.135 -3.707 -28.643 1.00 5.33 H new ATOM 0 HD3 ARG A 61 1.096 -4.972 -29.384 1.00 5.33 H new ATOM 0 HE ARG A 61 2.008 -2.833 -30.777 1.00 21.41 H new ATOM 0 HH11 ARG A 61 1.376 -3.136 -27.292 1.00 22.14 H new ATOM 0 HH12 ARG A 61 2.648 -1.992 -26.850 1.00 22.14 H new ATOM 0 HH21 ARG A 61 3.692 -1.430 -30.166 1.00 52.04 H new ATOM 0 HH22 ARG A 61 3.946 -1.036 -28.463 1.00 52.04 H new ATOM 942 N HIS A 62 0.233 -7.676 -29.398 1.00 13.52 N ATOM 943 CA HIS A 62 1.403 -8.151 -28.638 1.00 11.32 C ATOM 944 C HIS A 62 1.998 -9.457 -29.205 1.00 15.24 C ATOM 945 O HIS A 62 3.229 -9.595 -29.275 1.00 72.21 O ATOM 946 CB HIS A 62 1.002 -8.363 -27.160 1.00 32.25 C ATOM 947 CG HIS A 62 2.084 -8.948 -26.296 1.00 42.42 C ATOM 948 ND1 HIS A 62 3.136 -8.222 -25.799 1.00 12.23 N ATOM 949 CD2 HIS A 62 2.275 -10.232 -25.864 1.00 13.12 C ATOM 950 CE1 HIS A 62 3.924 -9.054 -25.110 1.00 4.44 C ATOM 951 NE2 HIS A 62 3.455 -10.286 -25.112 1.00 1.22 N ATOM 0 H HIS A 62 -0.645 -7.771 -28.888 1.00 13.52 H new ATOM 0 HA HIS A 62 2.175 -7.386 -28.722 1.00 11.32 H new ATOM 0 HB2 HIS A 62 0.697 -7.405 -26.739 1.00 32.25 H new ATOM 0 HB3 HIS A 62 0.132 -9.019 -27.124 1.00 32.25 H new ATOM 0 HD2 HIS A 62 1.622 -11.068 -26.069 1.00 13.12 H new ATOM 0 HE1 HIS A 62 4.834 -8.753 -24.612 1.00 4.44 H new ATOM 0 HE2 HIS A 62 3.865 -11.104 -24.662 1.00 1.22 H new ATOM 959 N ILE A 63 1.126 -10.416 -29.578 1.00 25.02 N ATOM 960 CA ILE A 63 1.546 -11.764 -30.018 1.00 45.54 C ATOM 961 C ILE A 63 2.322 -11.705 -31.345 1.00 22.54 C ATOM 962 O ILE A 63 3.124 -12.600 -31.636 1.00 21.53 O ATOM 963 CB ILE A 63 0.348 -12.788 -30.113 1.00 61.24 C ATOM 964 CG1 ILE A 63 -0.739 -12.301 -31.112 1.00 20.54 C ATOM 965 CG2 ILE A 63 -0.259 -13.051 -28.718 1.00 73.54 C ATOM 966 CD1 ILE A 63 -1.965 -13.203 -31.254 1.00 10.35 C ATOM 0 H ILE A 63 0.115 -10.280 -29.583 1.00 25.02 H new ATOM 0 HA ILE A 63 2.214 -12.138 -29.242 1.00 45.54 H new ATOM 0 HB ILE A 63 0.745 -13.729 -30.495 1.00 61.24 H new ATOM 0 HG12 ILE A 63 -1.074 -11.311 -30.801 1.00 20.54 H new ATOM 0 HG13 ILE A 63 -0.279 -12.188 -32.094 1.00 20.54 H new ATOM 0 HG21 ILE A 63 -1.083 -13.759 -28.807 1.00 73.54 H new ATOM 0 HG22 ILE A 63 0.506 -13.465 -28.061 1.00 73.54 H new ATOM 0 HG23 ILE A 63 -0.629 -12.115 -28.300 1.00 73.54 H new ATOM 0 HD11 ILE A 63 -2.656 -12.767 -31.975 1.00 10.35 H new ATOM 0 HD12 ILE A 63 -1.654 -14.188 -31.600 1.00 10.35 H new ATOM 0 HD13 ILE A 63 -2.461 -13.298 -30.288 1.00 10.35 H new ATOM 978 N LYS A 64 2.064 -10.653 -32.155 1.00 20.23 N ATOM 979 CA LYS A 64 2.813 -10.407 -33.392 1.00 15.20 C ATOM 980 C LYS A 64 4.250 -9.951 -33.078 1.00 11.22 C ATOM 981 O LYS A 64 5.190 -10.327 -33.783 1.00 4.20 O ATOM 982 CB LYS A 64 2.100 -9.364 -34.286 1.00 44.11 C ATOM 983 CG LYS A 64 2.671 -9.299 -35.746 1.00 20.04 C ATOM 984 CD LYS A 64 2.706 -7.873 -36.346 1.00 62.41 C ATOM 985 CE LYS A 64 3.637 -6.928 -35.559 1.00 72.23 C ATOM 986 NZ LYS A 64 3.760 -5.599 -36.218 1.00 40.11 N ATOM 0 H LYS A 64 1.338 -9.962 -31.966 1.00 20.23 H new ATOM 0 HA LYS A 64 2.858 -11.347 -33.942 1.00 15.20 H new ATOM 0 HB2 LYS A 64 1.037 -9.601 -34.330 1.00 44.11 H new ATOM 0 HB3 LYS A 64 2.189 -8.380 -33.825 1.00 44.11 H new ATOM 0 HG2 LYS A 64 3.681 -9.708 -35.748 1.00 20.04 H new ATOM 0 HG3 LYS A 64 2.067 -9.938 -36.390 1.00 20.04 H new ATOM 0 HD2 LYS A 64 3.038 -7.926 -37.383 1.00 62.41 H new ATOM 0 HD3 LYS A 64 1.697 -7.460 -36.355 1.00 62.41 H new ATOM 0 HE2 LYS A 64 3.252 -6.798 -34.547 1.00 72.23 H new ATOM 0 HE3 LYS A 64 4.624 -7.382 -35.469 1.00 72.23 H new ATOM 0 HZ1 LYS A 64 4.394 -4.992 -35.660 1.00 40.11 H new ATOM 0 HZ2 LYS A 64 4.151 -5.720 -37.174 1.00 40.11 H new ATOM 0 HZ3 LYS A 64 2.822 -5.155 -36.281 1.00 40.11 H new ATOM 1000 N LEU A 65 4.399 -9.171 -31.988 1.00 15.22 N ATOM 1001 CA LEU A 65 5.693 -8.599 -31.547 1.00 23.31 C ATOM 1002 C LEU A 65 6.697 -9.668 -31.051 1.00 43.51 C ATOM 1003 O LEU A 65 7.853 -9.340 -30.772 1.00 42.13 O ATOM 1004 CB LEU A 65 5.467 -7.530 -30.445 1.00 54.01 C ATOM 1005 CG LEU A 65 4.602 -6.289 -30.833 1.00 51.03 C ATOM 1006 CD1 LEU A 65 4.461 -5.311 -29.642 1.00 33.15 C ATOM 1007 CD2 LEU A 65 5.180 -5.577 -32.075 1.00 35.40 C ATOM 0 H LEU A 65 3.619 -8.917 -31.382 1.00 15.22 H new ATOM 0 HA LEU A 65 6.138 -8.134 -32.427 1.00 23.31 H new ATOM 0 HB2 LEU A 65 4.997 -8.017 -29.591 1.00 54.01 H new ATOM 0 HB3 LEU A 65 6.442 -7.174 -30.113 1.00 54.01 H new ATOM 0 HG LEU A 65 3.604 -6.645 -31.088 1.00 51.03 H new ATOM 0 HD11 LEU A 65 3.854 -4.457 -29.942 1.00 33.15 H new ATOM 0 HD12 LEU A 65 3.981 -5.821 -28.807 1.00 33.15 H new ATOM 0 HD13 LEU A 65 5.448 -4.965 -29.337 1.00 33.15 H new ATOM 0 HD21 LEU A 65 4.558 -4.717 -32.323 1.00 35.40 H new ATOM 0 HD22 LEU A 65 6.195 -5.242 -31.863 1.00 35.40 H new ATOM 0 HD23 LEU A 65 5.195 -6.269 -32.917 1.00 35.40 H new ATOM 1019 N HIS A 66 6.243 -10.926 -30.898 1.00 40.13 N ATOM 1020 CA HIS A 66 7.132 -12.081 -30.600 1.00 72.13 C ATOM 1021 C HIS A 66 8.179 -12.285 -31.712 1.00 12.31 C ATOM 1022 O HIS A 66 9.284 -12.775 -31.458 1.00 11.11 O ATOM 1023 CB HIS A 66 6.295 -13.371 -30.427 1.00 5.25 C ATOM 1024 CG HIS A 66 5.493 -13.412 -29.159 1.00 22.14 C ATOM 1025 ND1 HIS A 66 5.475 -14.484 -28.304 1.00 70.33 N ATOM 1026 CD2 HIS A 66 4.674 -12.484 -28.607 1.00 72.21 C ATOM 1027 CE1 HIS A 66 4.679 -14.180 -27.278 1.00 45.01 C ATOM 1028 NE2 HIS A 66 4.161 -12.972 -27.415 1.00 11.12 N ATOM 0 H HIS A 66 5.257 -11.177 -30.975 1.00 40.13 H new ATOM 0 HA HIS A 66 7.658 -11.863 -29.671 1.00 72.13 H new ATOM 0 HB2 HIS A 66 5.619 -13.470 -31.276 1.00 5.25 H new ATOM 0 HB3 HIS A 66 6.964 -14.232 -30.450 1.00 5.25 H new ATOM 0 HD2 HIS A 66 4.455 -11.515 -29.030 1.00 72.21 H new ATOM 0 HE1 HIS A 66 4.483 -14.836 -26.443 1.00 45.01 H new ATOM 0 HE2 HIS A 66 3.520 -12.499 -26.779 1.00 11.12 H new