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 -127:sc= -7.62! USER MOD Set 1.2: A 49 CYS SG : rot -43:sc= -2.1! USER MOD Set 1.3: A 62 HIS : no HD1:sc= -0.891 K(o=-12,f=-32!) USER MOD Set 1.4: A 66 HIS : no HD1:sc= -1.8! C(o=-12!,f=-26!) USER MOD Set 2.1: A 54 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 55 GLN : amide:sc=-0.00107 X(o=-0.0011,f=-0.094) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.166 X(o=-0.17,f=-0.0068) USER MOD Single : A 35 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0523) USER MOD Single : A 37 SER OG : rot 76:sc= 1.14 USER MOD Single : A 45 HIS : no HD1:sc=-0.00502 X(o=-0.005,f=-0.005) USER MOD Single : A 47 ASN : amide:sc= -0.0648 X(o=-0.065,f=0) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 172:sc=-0.00436 (180deg=-0.0694) USER MOD Single : A 58 ASN : amide:sc= -0.151 K(o=-0.15,f=-0.72) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= -0.152 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -36.709 -18.070 -21.145 1.00 42.24 N ATOM 435 CA VAL A 30 -36.157 -16.793 -20.629 1.00 41.13 C ATOM 436 C VAL A 30 -34.750 -16.990 -20.002 1.00 23.41 C ATOM 437 O VAL A 30 -33.879 -16.120 -20.120 1.00 22.23 O ATOM 438 CB VAL A 30 -37.136 -16.119 -19.587 1.00 52.33 C ATOM 439 CG1 VAL A 30 -37.360 -17.009 -18.346 1.00 13.32 C ATOM 440 CG2 VAL A 30 -36.660 -14.703 -19.182 1.00 64.01 C ATOM 0 HA VAL A 30 -36.055 -16.123 -21.483 1.00 41.13 H new ATOM 0 HB VAL A 30 -38.098 -16.010 -20.087 1.00 52.33 H new ATOM 0 HG11 VAL A 30 -38.039 -16.507 -17.656 1.00 13.32 H new ATOM 0 HG12 VAL A 30 -37.793 -17.961 -18.654 1.00 13.32 H new ATOM 0 HG13 VAL A 30 -36.406 -17.188 -17.850 1.00 13.32 H new ATOM 0 HG21 VAL A 30 -37.360 -14.275 -18.465 1.00 64.01 H new ATOM 0 HG22 VAL A 30 -35.671 -14.767 -18.729 1.00 64.01 H new ATOM 0 HG23 VAL A 30 -36.613 -14.068 -20.067 1.00 64.01 H new ATOM 450 N LEU A 31 -34.543 -18.172 -19.384 1.00 55.11 N ATOM 451 CA LEU A 31 -33.262 -18.566 -18.772 1.00 70.21 C ATOM 452 C LEU A 31 -32.169 -18.677 -19.851 1.00 23.22 C ATOM 453 O LEU A 31 -31.050 -18.189 -19.674 1.00 41.43 O ATOM 454 CB LEU A 31 -33.433 -19.923 -18.027 1.00 23.15 C ATOM 455 CG LEU A 31 -34.560 -19.967 -16.946 1.00 54.31 C ATOM 456 CD1 LEU A 31 -34.649 -21.353 -16.282 1.00 53.05 C ATOM 457 CD2 LEU A 31 -34.379 -18.852 -15.896 1.00 73.45 C ATOM 0 H LEU A 31 -35.268 -18.884 -19.297 1.00 55.11 H new ATOM 0 HA LEU A 31 -32.958 -17.805 -18.054 1.00 70.21 H new ATOM 0 HB2 LEU A 31 -33.634 -20.699 -18.766 1.00 23.15 H new ATOM 0 HB3 LEU A 31 -32.487 -20.175 -17.549 1.00 23.15 H new ATOM 0 HG LEU A 31 -35.507 -19.786 -17.455 1.00 54.31 H new ATOM 0 HD11 LEU A 31 -35.443 -21.348 -15.535 1.00 53.05 H new ATOM 0 HD12 LEU A 31 -34.867 -22.106 -17.039 1.00 53.05 H new ATOM 0 HD13 LEU A 31 -33.700 -21.587 -15.801 1.00 53.05 H new ATOM 0 HD21 LEU A 31 -35.180 -18.912 -15.159 1.00 73.45 H new ATOM 0 HD22 LEU A 31 -33.418 -18.975 -15.397 1.00 73.45 H new ATOM 0 HD23 LEU A 31 -34.411 -17.880 -16.388 1.00 73.45 H new ATOM 469 N MET A 32 -32.557 -19.273 -20.994 1.00 41.54 N ATOM 470 CA MET A 32 -31.658 -19.561 -22.119 1.00 33.22 C ATOM 471 C MET A 32 -31.308 -18.292 -22.925 1.00 13.14 C ATOM 472 O MET A 32 -30.151 -18.100 -23.288 1.00 75.23 O ATOM 473 CB MET A 32 -32.305 -20.632 -23.031 1.00 20.03 C ATOM 474 CG MET A 32 -31.513 -20.953 -24.308 1.00 74.12 C ATOM 475 SD MET A 32 -29.811 -21.455 -23.962 1.00 20.33 S ATOM 476 CE MET A 32 -29.158 -21.660 -25.618 1.00 43.12 C ATOM 0 H MET A 32 -33.518 -19.571 -21.161 1.00 41.54 H new ATOM 0 HA MET A 32 -30.720 -19.942 -21.716 1.00 33.22 H new ATOM 0 HB2 MET A 32 -32.430 -21.550 -22.457 1.00 20.03 H new ATOM 0 HB3 MET A 32 -33.302 -20.294 -23.314 1.00 20.03 H new ATOM 0 HG2 MET A 32 -32.019 -21.749 -24.854 1.00 74.12 H new ATOM 0 HG3 MET A 32 -31.505 -20.077 -24.956 1.00 74.12 H new ATOM 0 HE1 MET A 32 -28.114 -21.969 -25.562 1.00 43.12 H new ATOM 0 HE2 MET A 32 -29.734 -22.421 -26.145 1.00 43.12 H new ATOM 0 HE3 MET A 32 -29.228 -20.715 -26.156 1.00 43.12 H new ATOM 486 N VAL A 33 -32.309 -17.424 -23.192 1.00 5.14 N ATOM 487 CA VAL A 33 -32.094 -16.188 -23.986 1.00 61.44 C ATOM 488 C VAL A 33 -31.215 -15.182 -23.208 1.00 63.05 C ATOM 489 O VAL A 33 -30.382 -14.490 -23.804 1.00 14.12 O ATOM 490 CB VAL A 33 -33.450 -15.525 -24.458 1.00 30.05 C ATOM 491 CG1 VAL A 33 -34.327 -15.070 -23.278 1.00 3.53 C ATOM 492 CG2 VAL A 33 -33.204 -14.359 -25.450 1.00 71.01 C ATOM 0 H VAL A 33 -33.269 -17.553 -22.873 1.00 5.14 H new ATOM 0 HA VAL A 33 -31.563 -16.479 -24.892 1.00 61.44 H new ATOM 0 HB VAL A 33 -34.003 -16.303 -24.985 1.00 30.05 H new ATOM 0 HG11 VAL A 33 -35.245 -14.622 -23.658 1.00 3.53 H new ATOM 0 HG12 VAL A 33 -34.574 -15.930 -22.655 1.00 3.53 H new ATOM 0 HG13 VAL A 33 -33.784 -14.335 -22.683 1.00 3.53 H new ATOM 0 HG21 VAL A 33 -34.160 -13.930 -25.751 1.00 71.01 H new ATOM 0 HG22 VAL A 33 -32.598 -13.592 -24.967 1.00 71.01 H new ATOM 0 HG23 VAL A 33 -32.682 -14.734 -26.330 1.00 71.01 H new ATOM 502 N HIS A 34 -31.382 -15.153 -21.868 1.00 24.14 N ATOM 503 CA HIS A 34 -30.527 -14.356 -20.966 1.00 14.14 C ATOM 504 C HIS A 34 -29.085 -14.893 -20.978 1.00 13.22 C ATOM 505 O HIS A 34 -28.136 -14.121 -21.125 1.00 61.24 O ATOM 506 CB HIS A 34 -31.094 -14.346 -19.512 1.00 55.34 C ATOM 507 CG HIS A 34 -32.155 -13.306 -19.261 1.00 64.40 C ATOM 508 ND1 HIS A 34 -32.151 -12.492 -18.149 1.00 12.45 N ATOM 509 CD2 HIS A 34 -33.235 -12.928 -19.992 1.00 73.42 C ATOM 510 CE1 HIS A 34 -33.172 -11.661 -18.213 1.00 0.31 C ATOM 511 NE2 HIS A 34 -33.846 -11.910 -19.316 1.00 44.34 N ATOM 0 H HIS A 34 -32.110 -15.679 -21.385 1.00 24.14 H new ATOM 0 HA HIS A 34 -30.521 -13.329 -21.330 1.00 14.14 H new ATOM 0 HB2 HIS A 34 -31.508 -15.330 -19.290 1.00 55.34 H new ATOM 0 HB3 HIS A 34 -30.271 -14.182 -18.816 1.00 55.34 H new ATOM 0 HD2 HIS A 34 -33.552 -13.353 -20.933 1.00 73.42 H new ATOM 0 HE1 HIS A 34 -33.415 -10.903 -17.483 1.00 0.31 H new ATOM 0 HE2 HIS A 34 -34.689 -11.421 -19.618 1.00 44.34 H new ATOM 520 N LYS A 35 -28.950 -16.230 -20.859 1.00 41.01 N ATOM 521 CA LYS A 35 -27.648 -16.921 -20.798 1.00 51.22 C ATOM 522 C LYS A 35 -26.844 -16.743 -22.105 1.00 71.15 C ATOM 523 O LYS A 35 -25.685 -16.352 -22.062 1.00 1.31 O ATOM 524 CB LYS A 35 -27.873 -18.430 -20.496 1.00 34.42 C ATOM 525 CG LYS A 35 -26.588 -19.292 -20.463 1.00 22.12 C ATOM 526 CD LYS A 35 -25.589 -18.852 -19.369 1.00 1.43 C ATOM 527 CE LYS A 35 -24.308 -19.702 -19.371 1.00 22.51 C ATOM 528 NZ LYS A 35 -24.578 -21.135 -19.080 1.00 64.44 N ATOM 0 H LYS A 35 -29.747 -16.863 -20.802 1.00 41.01 H new ATOM 0 HA LYS A 35 -27.061 -16.474 -19.996 1.00 51.22 H new ATOM 0 HB2 LYS A 35 -28.377 -18.521 -19.534 1.00 34.42 H new ATOM 0 HB3 LYS A 35 -28.547 -18.839 -21.249 1.00 34.42 H new ATOM 0 HG2 LYS A 35 -26.861 -20.334 -20.299 1.00 22.12 H new ATOM 0 HG3 LYS A 35 -26.098 -19.240 -21.435 1.00 22.12 H new ATOM 0 HD2 LYS A 35 -25.327 -17.805 -19.519 1.00 1.43 H new ATOM 0 HD3 LYS A 35 -26.068 -18.924 -18.393 1.00 1.43 H new ATOM 0 HE2 LYS A 35 -23.820 -19.617 -20.342 1.00 22.51 H new ATOM 0 HE3 LYS A 35 -23.613 -19.308 -18.630 1.00 22.51 H new ATOM 0 HZ1 LYS A 35 -23.677 -21.644 -18.975 1.00 64.44 H new ATOM 0 HZ2 LYS A 35 -25.124 -21.213 -18.199 1.00 64.44 H new ATOM 0 HZ3 LYS A 35 -25.122 -21.552 -19.863 1.00 64.44 H new ATOM 542 N ARG A 36 -27.499 -16.986 -23.250 1.00 11.34 N ATOM 543 CA ARG A 36 -26.848 -17.032 -24.581 1.00 62.32 C ATOM 544 C ARG A 36 -26.345 -15.634 -25.028 1.00 24.44 C ATOM 545 O ARG A 36 -25.462 -15.529 -25.891 1.00 22.31 O ATOM 546 CB ARG A 36 -27.845 -17.647 -25.610 1.00 34.51 C ATOM 547 CG ARG A 36 -27.282 -17.897 -27.032 1.00 60.30 C ATOM 548 CD ARG A 36 -26.172 -18.973 -27.088 1.00 33.11 C ATOM 549 NE ARG A 36 -25.613 -19.103 -28.447 1.00 55.50 N ATOM 550 CZ ARG A 36 -24.645 -19.969 -28.814 1.00 43.04 C ATOM 551 NH1 ARG A 36 -24.106 -20.818 -27.942 1.00 42.54 N ATOM 552 NH2 ARG A 36 -24.224 -19.982 -30.071 1.00 22.44 N ATOM 0 H ARG A 36 -28.504 -17.158 -23.286 1.00 11.34 H new ATOM 0 HA ARG A 36 -25.962 -17.664 -24.522 1.00 62.32 H new ATOM 0 HB2 ARG A 36 -28.209 -18.595 -25.213 1.00 34.51 H new ATOM 0 HB3 ARG A 36 -28.706 -16.984 -25.693 1.00 34.51 H new ATOM 0 HG2 ARG A 36 -28.099 -18.198 -27.688 1.00 60.30 H new ATOM 0 HG3 ARG A 36 -26.886 -16.960 -27.425 1.00 60.30 H new ATOM 0 HD2 ARG A 36 -25.376 -18.713 -26.390 1.00 33.11 H new ATOM 0 HD3 ARG A 36 -26.577 -19.932 -26.767 1.00 33.11 H new ATOM 0 HE ARG A 36 -25.989 -18.488 -29.169 1.00 55.50 H new ATOM 0 HH11 ARG A 36 -24.423 -20.823 -26.973 1.00 42.54 H new ATOM 0 HH12 ARG A 36 -23.376 -21.463 -28.243 1.00 42.54 H new ATOM 0 HH21 ARG A 36 -24.631 -19.341 -30.752 1.00 22.44 H new ATOM 0 HH22 ARG A 36 -23.493 -20.633 -30.357 1.00 22.44 H new ATOM 566 N SER A 37 -26.880 -14.568 -24.394 1.00 41.31 N ATOM 567 CA SER A 37 -26.470 -13.174 -24.665 1.00 14.32 C ATOM 568 C SER A 37 -25.023 -12.882 -24.193 1.00 53.33 C ATOM 569 O SER A 37 -24.389 -11.944 -24.686 1.00 25.12 O ATOM 570 CB SER A 37 -27.461 -12.202 -23.992 1.00 32.41 C ATOM 571 OG SER A 37 -28.774 -12.372 -24.503 1.00 72.34 O ATOM 0 H SER A 37 -27.606 -14.650 -23.682 1.00 41.31 H new ATOM 0 HA SER A 37 -26.486 -13.028 -25.745 1.00 14.32 H new ATOM 0 HB2 SER A 37 -27.463 -12.368 -22.915 1.00 32.41 H new ATOM 0 HB3 SER A 37 -27.135 -11.175 -24.155 1.00 32.41 H new ATOM 0 HG SER A 37 -29.168 -13.187 -24.128 1.00 72.34 H new ATOM 669 N PHE A 44 -6.533 -12.687 -21.148 1.00 72.52 N ATOM 670 CA PHE A 44 -5.490 -13.289 -21.992 1.00 2.20 C ATOM 671 C PHE A 44 -4.105 -13.120 -21.344 1.00 30.13 C ATOM 672 O PHE A 44 -3.927 -12.300 -20.436 1.00 22.50 O ATOM 673 CB PHE A 44 -5.527 -12.667 -23.413 1.00 11.34 C ATOM 674 CG PHE A 44 -6.883 -12.814 -24.089 1.00 52.23 C ATOM 675 CD1 PHE A 44 -7.246 -14.012 -24.698 1.00 64.12 C ATOM 676 CD2 PHE A 44 -7.802 -11.765 -24.093 1.00 74.24 C ATOM 677 CE1 PHE A 44 -8.484 -14.162 -25.286 1.00 11.52 C ATOM 678 CE2 PHE A 44 -9.040 -11.918 -24.676 1.00 45.15 C ATOM 679 CZ PHE A 44 -9.379 -13.112 -25.278 1.00 15.42 C ATOM 0 HA PHE A 44 -5.684 -14.358 -22.084 1.00 2.20 H new ATOM 0 HB2 PHE A 44 -5.272 -11.609 -23.348 1.00 11.34 H new ATOM 0 HB3 PHE A 44 -4.765 -13.141 -24.032 1.00 11.34 H new ATOM 0 HD1 PHE A 44 -6.548 -14.836 -24.710 1.00 64.12 H new ATOM 0 HD2 PHE A 44 -7.540 -10.823 -23.634 1.00 74.24 H new ATOM 0 HE1 PHE A 44 -8.752 -15.099 -25.752 1.00 11.52 H new ATOM 0 HE2 PHE A 44 -9.747 -11.102 -24.662 1.00 45.15 H new ATOM 0 HZ PHE A 44 -10.347 -13.225 -25.744 1.00 15.42 H new ATOM 689 N HIS A 45 -3.134 -13.922 -21.795 1.00 12.54 N ATOM 690 CA HIS A 45 -1.799 -14.011 -21.169 1.00 34.25 C ATOM 691 C HIS A 45 -0.708 -14.079 -22.240 1.00 61.42 C ATOM 692 O HIS A 45 -0.978 -14.477 -23.370 1.00 61.42 O ATOM 693 CB HIS A 45 -1.700 -15.265 -20.259 1.00 61.22 C ATOM 694 CG HIS A 45 -2.731 -15.302 -19.164 1.00 72.11 C ATOM 695 ND1 HIS A 45 -2.648 -14.522 -18.034 1.00 25.42 N ATOM 696 CD2 HIS A 45 -3.895 -15.987 -19.053 1.00 61.24 C ATOM 697 CE1 HIS A 45 -3.715 -14.718 -17.292 1.00 35.44 C ATOM 698 NE2 HIS A 45 -4.487 -15.601 -17.886 1.00 40.02 N ATOM 0 H HIS A 45 -3.246 -14.531 -22.606 1.00 12.54 H new ATOM 0 HA HIS A 45 -1.656 -13.117 -20.562 1.00 34.25 H new ATOM 0 HB2 HIS A 45 -1.805 -16.159 -20.874 1.00 61.22 H new ATOM 0 HB3 HIS A 45 -0.707 -15.301 -19.812 1.00 61.22 H new ATOM 0 HD2 HIS A 45 -4.283 -16.707 -19.759 1.00 61.24 H new ATOM 0 HE1 HIS A 45 -3.923 -14.233 -16.350 1.00 35.44 H new ATOM 0 HE2 HIS A 45 -5.381 -15.941 -17.533 1.00 40.02 H new ATOM 707 N CYS A 46 0.519 -13.689 -21.867 1.00 34.41 N ATOM 708 CA CYS A 46 1.719 -13.845 -22.699 1.00 53.23 C ATOM 709 C CYS A 46 2.727 -14.698 -21.927 1.00 65.25 C ATOM 710 O CYS A 46 3.047 -14.389 -20.770 1.00 54.51 O ATOM 711 CB CYS A 46 2.323 -12.477 -23.048 1.00 11.02 C ATOM 712 SG CYS A 46 3.751 -12.564 -24.184 1.00 42.35 S ATOM 0 H CYS A 46 0.708 -13.250 -20.966 1.00 34.41 H new ATOM 0 HA CYS A 46 1.457 -14.334 -23.638 1.00 53.23 H new ATOM 0 HB2 CYS A 46 1.550 -11.854 -23.499 1.00 11.02 H new ATOM 0 HB3 CYS A 46 2.634 -11.983 -22.127 1.00 11.02 H new ATOM 0 HG CYS A 46 4.753 -11.914 -23.671 1.00 42.35 H new ATOM 717 N ASN A 47 3.209 -15.758 -22.577 1.00 64.52 N ATOM 718 CA ASN A 47 4.036 -16.797 -21.954 1.00 30.24 C ATOM 719 C ASN A 47 5.449 -16.283 -21.628 1.00 75.54 C ATOM 720 O ASN A 47 5.785 -16.092 -20.452 1.00 71.02 O ATOM 721 CB ASN A 47 4.066 -18.034 -22.894 1.00 41.02 C ATOM 722 CG ASN A 47 4.967 -19.193 -22.442 1.00 62.24 C ATOM 723 OD1 ASN A 47 5.562 -19.873 -23.274 1.00 3.23 O ATOM 724 ND2 ASN A 47 5.040 -19.466 -21.145 1.00 40.44 N ATOM 0 H ASN A 47 3.034 -15.923 -23.568 1.00 64.52 H new ATOM 0 HA ASN A 47 3.599 -17.085 -20.998 1.00 30.24 H new ATOM 0 HB2 ASN A 47 3.049 -18.410 -23.002 1.00 41.02 H new ATOM 0 HB3 ASN A 47 4.392 -17.709 -23.882 1.00 41.02 H new ATOM 0 HD21 ASN A 47 5.599 -20.255 -20.821 1.00 40.44 H new ATOM 0 HD22 ASN A 47 4.537 -18.887 -20.473 1.00 40.44 H new ATOM 731 N GLN A 48 6.261 -16.036 -22.669 1.00 13.02 N ATOM 732 CA GLN A 48 7.695 -15.704 -22.504 1.00 62.02 C ATOM 733 C GLN A 48 7.919 -14.174 -22.376 1.00 64.00 C ATOM 734 O GLN A 48 8.593 -13.546 -23.202 1.00 64.11 O ATOM 735 CB GLN A 48 8.545 -16.372 -23.634 1.00 35.10 C ATOM 736 CG GLN A 48 8.077 -16.084 -25.072 1.00 1.44 C ATOM 737 CD GLN A 48 8.886 -16.829 -26.137 1.00 20.12 C ATOM 738 OE1 GLN A 48 9.898 -16.326 -26.627 1.00 1.24 O ATOM 739 NE2 GLN A 48 8.444 -18.018 -26.515 1.00 51.40 N ATOM 0 H GLN A 48 5.951 -16.059 -23.641 1.00 13.02 H new ATOM 0 HA GLN A 48 8.047 -16.124 -21.562 1.00 62.02 H new ATOM 0 HB2 GLN A 48 9.578 -16.039 -23.533 1.00 35.10 H new ATOM 0 HB3 GLN A 48 8.541 -17.451 -23.478 1.00 35.10 H new ATOM 0 HG2 GLN A 48 7.027 -16.359 -25.166 1.00 1.44 H new ATOM 0 HG3 GLN A 48 8.144 -15.012 -25.260 1.00 1.44 H new ATOM 0 HE21 GLN A 48 7.603 -18.408 -26.090 1.00 51.40 H new ATOM 0 HE22 GLN A 48 8.945 -18.544 -27.231 1.00 51.40 H new ATOM 748 N CYS A 49 7.307 -13.593 -21.312 1.00 24.44 N ATOM 749 CA CYS A 49 7.523 -12.193 -20.857 1.00 3.51 C ATOM 750 C CYS A 49 6.663 -11.927 -19.599 1.00 62.43 C ATOM 751 O CYS A 49 7.050 -11.142 -18.723 1.00 73.10 O ATOM 752 CB CYS A 49 7.189 -11.144 -21.952 1.00 52.51 C ATOM 753 SG CYS A 49 5.450 -11.141 -22.504 1.00 52.33 S ATOM 0 H CYS A 49 6.634 -14.096 -20.733 1.00 24.44 H new ATOM 0 HA CYS A 49 8.583 -12.085 -20.628 1.00 3.51 H new ATOM 0 HB2 CYS A 49 7.437 -10.153 -21.573 1.00 52.51 H new ATOM 0 HB3 CYS A 49 7.829 -11.324 -22.815 1.00 52.51 H new ATOM 0 HG CYS A 49 5.043 -12.365 -22.663 1.00 52.33 H new ATOM 758 N GLY A 50 5.476 -12.575 -19.539 1.00 34.41 N ATOM 759 CA GLY A 50 4.567 -12.451 -18.397 1.00 12.10 C ATOM 760 C GLY A 50 3.729 -11.177 -18.455 1.00 61.52 C ATOM 761 O GLY A 50 4.074 -10.170 -17.827 1.00 55.20 O ATOM 0 H GLY A 50 5.133 -13.190 -20.277 1.00 34.41 H new ATOM 0 HA2 GLY A 50 3.905 -13.317 -18.367 1.00 12.10 H new ATOM 0 HA3 GLY A 50 5.145 -12.460 -17.473 1.00 12.10 H new ATOM 765 N ALA A 51 2.630 -11.215 -19.231 1.00 23.35 N ATOM 766 CA ALA A 51 1.731 -10.060 -19.430 1.00 45.41 C ATOM 767 C ALA A 51 0.271 -10.523 -19.484 1.00 3.53 C ATOM 768 O ALA A 51 -0.024 -11.562 -20.069 1.00 20.04 O ATOM 769 CB ALA A 51 2.112 -9.321 -20.718 1.00 10.11 C ATOM 0 H ALA A 51 2.339 -12.050 -19.740 1.00 23.35 H new ATOM 0 HA ALA A 51 1.839 -9.376 -18.588 1.00 45.41 H new ATOM 0 HB1 ALA A 51 1.446 -8.470 -20.860 1.00 10.11 H new ATOM 0 HB2 ALA A 51 3.141 -8.968 -20.644 1.00 10.11 H new ATOM 0 HB3 ALA A 51 2.021 -9.999 -21.567 1.00 10.11 H new ATOM 775 N SER A 52 -0.631 -9.752 -18.865 1.00 23.10 N ATOM 776 CA SER A 52 -2.082 -10.022 -18.884 1.00 43.31 C ATOM 777 C SER A 52 -2.789 -9.002 -19.788 1.00 70.42 C ATOM 778 O SER A 52 -2.353 -7.851 -19.890 1.00 32.22 O ATOM 779 CB SER A 52 -2.655 -9.978 -17.451 1.00 70.31 C ATOM 780 OG SER A 52 -4.037 -10.305 -17.437 1.00 33.30 O ATOM 0 H SER A 52 -0.379 -8.919 -18.333 1.00 23.10 H new ATOM 0 HA SER A 52 -2.255 -11.020 -19.286 1.00 43.31 H new ATOM 0 HB2 SER A 52 -2.108 -10.675 -16.817 1.00 70.31 H new ATOM 0 HB3 SER A 52 -2.510 -8.983 -17.030 1.00 70.31 H new ATOM 0 HG SER A 52 -4.372 -10.271 -16.517 1.00 33.30 H new ATOM 786 N PHE A 53 -3.893 -9.429 -20.437 1.00 73.11 N ATOM 787 CA PHE A 53 -4.619 -8.622 -21.443 1.00 25.42 C ATOM 788 C PHE A 53 -6.124 -8.736 -21.193 1.00 54.11 C ATOM 789 O PHE A 53 -6.653 -9.851 -21.140 1.00 61.44 O ATOM 790 CB PHE A 53 -4.289 -9.114 -22.883 1.00 33.51 C ATOM 791 CG PHE A 53 -2.794 -9.242 -23.150 1.00 74.42 C ATOM 792 CD1 PHE A 53 -1.992 -8.105 -23.271 1.00 53.00 C ATOM 793 CD2 PHE A 53 -2.189 -10.492 -23.240 1.00 71.32 C ATOM 794 CE1 PHE A 53 -0.641 -8.224 -23.472 1.00 51.02 C ATOM 795 CE2 PHE A 53 -0.834 -10.600 -23.436 1.00 74.12 C ATOM 796 CZ PHE A 53 -0.070 -9.473 -23.556 1.00 60.12 C ATOM 0 H PHE A 53 -4.308 -10.347 -20.278 1.00 73.11 H new ATOM 0 HA PHE A 53 -4.306 -7.582 -21.352 1.00 25.42 H new ATOM 0 HB2 PHE A 53 -4.764 -10.081 -23.046 1.00 33.51 H new ATOM 0 HB3 PHE A 53 -4.722 -8.421 -23.604 1.00 33.51 H new ATOM 0 HD1 PHE A 53 -2.440 -7.124 -23.206 1.00 53.00 H new ATOM 0 HD2 PHE A 53 -2.790 -11.385 -23.155 1.00 71.32 H new ATOM 0 HE1 PHE A 53 -0.027 -7.340 -23.564 1.00 51.02 H new ATOM 0 HE2 PHE A 53 -0.372 -11.575 -23.495 1.00 74.12 H new ATOM 0 HZ PHE A 53 0.994 -9.564 -23.719 1.00 60.12 H new ATOM 806 N THR A 54 -6.805 -7.591 -21.016 1.00 61.31 N ATOM 807 CA THR A 54 -8.266 -7.573 -20.854 1.00 14.13 C ATOM 808 C THR A 54 -8.951 -7.994 -22.171 1.00 75.04 C ATOM 809 O THR A 54 -9.897 -8.785 -22.157 1.00 54.43 O ATOM 810 CB THR A 54 -8.794 -6.176 -20.361 1.00 43.15 C ATOM 811 OG1 THR A 54 -10.234 -6.169 -20.325 1.00 72.04 O ATOM 812 CG2 THR A 54 -8.300 -5.004 -21.224 1.00 54.31 C ATOM 0 H THR A 54 -6.368 -6.670 -20.982 1.00 61.31 H new ATOM 0 HA THR A 54 -8.522 -8.294 -20.077 1.00 14.13 H new ATOM 0 HB THR A 54 -8.390 -6.033 -19.359 1.00 43.15 H new ATOM 0 HG1 THR A 54 -10.549 -5.294 -20.015 1.00 72.04 H new ATOM 0 HG21 THR A 54 -8.700 -4.069 -20.831 1.00 54.31 H new ATOM 0 HG22 THR A 54 -7.211 -4.970 -21.203 1.00 54.31 H new ATOM 0 HG23 THR A 54 -8.639 -5.140 -22.251 1.00 54.31 H new ATOM 820 N GLN A 55 -8.435 -7.500 -23.312 1.00 75.34 N ATOM 821 CA GLN A 55 -9.013 -7.770 -24.644 1.00 44.42 C ATOM 822 C GLN A 55 -7.984 -8.445 -25.557 1.00 42.14 C ATOM 823 O GLN A 55 -6.770 -8.344 -25.337 1.00 3.34 O ATOM 824 CB GLN A 55 -9.522 -6.449 -25.291 1.00 30.30 C ATOM 825 CG GLN A 55 -10.520 -5.649 -24.421 1.00 44.42 C ATOM 826 CD GLN A 55 -11.791 -6.430 -24.046 1.00 22.34 C ATOM 827 OE1 GLN A 55 -12.299 -7.247 -24.824 1.00 13.45 O ATOM 828 NE2 GLN A 55 -12.286 -6.223 -22.828 1.00 0.03 N ATOM 0 H GLN A 55 -7.608 -6.904 -23.338 1.00 75.34 H new ATOM 0 HA GLN A 55 -9.857 -8.448 -24.518 1.00 44.42 H new ATOM 0 HB2 GLN A 55 -8.664 -5.814 -25.513 1.00 30.30 H new ATOM 0 HB3 GLN A 55 -9.998 -6.686 -26.242 1.00 30.30 H new ATOM 0 HG2 GLN A 55 -10.017 -5.334 -23.507 1.00 44.42 H new ATOM 0 HG3 GLN A 55 -10.807 -4.744 -24.956 1.00 44.42 H new ATOM 0 HE21 GLN A 55 -11.846 -5.543 -22.208 1.00 0.03 H new ATOM 0 HE22 GLN A 55 -13.105 -6.744 -22.515 1.00 0.03 H new ATOM 837 N LYS A 56 -8.499 -9.144 -26.576 1.00 1.21 N ATOM 838 CA LYS A 56 -7.689 -9.757 -27.645 1.00 71.01 C ATOM 839 C LYS A 56 -7.059 -8.680 -28.546 1.00 3.21 C ATOM 840 O LYS A 56 -6.096 -8.959 -29.234 1.00 34.30 O ATOM 841 CB LYS A 56 -8.518 -10.786 -28.485 1.00 54.23 C ATOM 842 CG LYS A 56 -9.710 -10.214 -29.304 1.00 24.31 C ATOM 843 CD LYS A 56 -10.957 -9.879 -28.447 1.00 21.43 C ATOM 844 CE LYS A 56 -12.110 -9.297 -29.282 1.00 40.33 C ATOM 845 NZ LYS A 56 -12.579 -10.242 -30.338 1.00 62.12 N ATOM 0 H LYS A 56 -9.500 -9.304 -26.686 1.00 1.21 H new ATOM 0 HA LYS A 56 -6.881 -10.310 -27.166 1.00 71.01 H new ATOM 0 HB2 LYS A 56 -7.840 -11.288 -29.175 1.00 54.23 H new ATOM 0 HB3 LYS A 56 -8.904 -11.547 -27.807 1.00 54.23 H new ATOM 0 HG2 LYS A 56 -9.383 -9.312 -29.821 1.00 24.31 H new ATOM 0 HG3 LYS A 56 -9.991 -10.936 -30.070 1.00 24.31 H new ATOM 0 HD2 LYS A 56 -11.299 -10.782 -27.942 1.00 21.43 H new ATOM 0 HD3 LYS A 56 -10.679 -9.166 -27.671 1.00 21.43 H new ATOM 0 HE2 LYS A 56 -12.943 -9.049 -28.624 1.00 40.33 H new ATOM 0 HE3 LYS A 56 -11.784 -8.367 -29.748 1.00 40.33 H new ATOM 0 HZ1 LYS A 56 -13.440 -9.865 -30.784 1.00 62.12 H new ATOM 0 HZ2 LYS A 56 -11.837 -10.354 -31.058 1.00 62.12 H new ATOM 0 HZ3 LYS A 56 -12.788 -11.166 -29.909 1.00 62.12 H new ATOM 859 N GLY A 57 -7.604 -7.444 -28.519 1.00 2.44 N ATOM 860 CA GLY A 57 -6.947 -6.290 -29.164 1.00 63.13 C ATOM 861 C GLY A 57 -5.543 -6.040 -28.611 1.00 53.13 C ATOM 862 O GLY A 57 -4.626 -5.657 -29.347 1.00 23.21 O ATOM 0 H GLY A 57 -8.489 -7.223 -28.062 1.00 2.44 H new ATOM 0 HA2 GLY A 57 -6.887 -6.462 -30.239 1.00 63.13 H new ATOM 0 HA3 GLY A 57 -7.557 -5.399 -29.018 1.00 63.13 H new ATOM 866 N ASN A 58 -5.389 -6.283 -27.298 1.00 30.21 N ATOM 867 CA ASN A 58 -4.101 -6.190 -26.591 1.00 43.32 C ATOM 868 C ASN A 58 -3.206 -7.401 -26.933 1.00 71.43 C ATOM 869 O ASN A 58 -2.021 -7.240 -27.244 1.00 72.13 O ATOM 870 CB ASN A 58 -4.339 -6.140 -25.062 1.00 22.44 C ATOM 871 CG ASN A 58 -5.269 -5.018 -24.595 1.00 53.32 C ATOM 872 OD1 ASN A 58 -6.048 -5.202 -23.655 1.00 54.42 O ATOM 873 ND2 ASN A 58 -5.183 -3.847 -25.209 1.00 32.11 N ATOM 0 H ASN A 58 -6.164 -6.552 -26.692 1.00 30.21 H new ATOM 0 HA ASN A 58 -3.598 -5.277 -26.911 1.00 43.32 H new ATOM 0 HB2 ASN A 58 -4.755 -7.095 -24.742 1.00 22.44 H new ATOM 0 HB3 ASN A 58 -3.377 -6.028 -24.562 1.00 22.44 H new ATOM 0 HD21 ASN A 58 -5.770 -3.069 -24.908 1.00 32.11 H new ATOM 0 HD22 ASN A 58 -4.530 -3.724 -25.983 1.00 32.11 H new ATOM 880 N LEU A 59 -3.812 -8.613 -26.880 1.00 30.31 N ATOM 881 CA LEU A 59 -3.103 -9.894 -27.089 1.00 34.23 C ATOM 882 C LEU A 59 -2.477 -9.964 -28.497 1.00 24.51 C ATOM 883 O LEU A 59 -1.284 -10.185 -28.625 1.00 72.42 O ATOM 884 CB LEU A 59 -4.072 -11.094 -26.897 1.00 71.24 C ATOM 885 CG LEU A 59 -3.440 -12.518 -27.092 1.00 11.34 C ATOM 886 CD1 LEU A 59 -2.436 -12.856 -25.976 1.00 74.10 C ATOM 887 CD2 LEU A 59 -4.517 -13.613 -27.219 1.00 23.33 C ATOM 0 H LEU A 59 -4.808 -8.727 -26.691 1.00 30.31 H new ATOM 0 HA LEU A 59 -2.306 -9.950 -26.348 1.00 34.23 H new ATOM 0 HB2 LEU A 59 -4.495 -11.039 -25.894 1.00 71.24 H new ATOM 0 HB3 LEU A 59 -4.899 -10.985 -27.598 1.00 71.24 H new ATOM 0 HG LEU A 59 -2.890 -12.490 -28.032 1.00 11.34 H new ATOM 0 HD11 LEU A 59 -2.022 -13.849 -26.148 1.00 74.10 H new ATOM 0 HD12 LEU A 59 -1.630 -12.122 -25.977 1.00 74.10 H new ATOM 0 HD13 LEU A 59 -2.944 -12.837 -25.012 1.00 74.10 H new ATOM 0 HD21 LEU A 59 -4.036 -14.582 -27.352 1.00 23.33 H new ATOM 0 HD22 LEU A 59 -5.126 -13.631 -26.315 1.00 23.33 H new ATOM 0 HD23 LEU A 59 -5.152 -13.401 -28.080 1.00 23.33 H new ATOM 899 N LEU A 60 -3.315 -9.741 -29.526 1.00 31.22 N ATOM 900 CA LEU A 60 -2.935 -9.841 -30.952 1.00 21.25 C ATOM 901 C LEU A 60 -1.828 -8.835 -31.324 1.00 61.04 C ATOM 902 O LEU A 60 -0.988 -9.118 -32.189 1.00 13.53 O ATOM 903 CB LEU A 60 -4.189 -9.622 -31.843 1.00 30.12 C ATOM 904 CG LEU A 60 -5.315 -10.694 -31.726 1.00 73.11 C ATOM 905 CD1 LEU A 60 -6.554 -10.294 -32.560 1.00 23.33 C ATOM 906 CD2 LEU A 60 -4.799 -12.093 -32.114 1.00 50.35 C ATOM 0 H LEU A 60 -4.292 -9.482 -29.390 1.00 31.22 H new ATOM 0 HA LEU A 60 -2.534 -10.840 -31.125 1.00 21.25 H new ATOM 0 HB2 LEU A 60 -4.616 -8.649 -31.599 1.00 30.12 H new ATOM 0 HB3 LEU A 60 -3.866 -9.577 -32.883 1.00 30.12 H new ATOM 0 HG LEU A 60 -5.623 -10.740 -30.682 1.00 73.11 H new ATOM 0 HD11 LEU A 60 -7.323 -11.060 -32.460 1.00 23.33 H new ATOM 0 HD12 LEU A 60 -6.942 -9.341 -32.201 1.00 23.33 H new ATOM 0 HD13 LEU A 60 -6.272 -10.199 -33.608 1.00 23.33 H new ATOM 0 HD21 LEU A 60 -5.608 -12.818 -32.022 1.00 50.35 H new ATOM 0 HD22 LEU A 60 -4.442 -12.076 -33.144 1.00 50.35 H new ATOM 0 HD23 LEU A 60 -3.981 -12.376 -31.451 1.00 50.35 H new ATOM 918 N ARG A 61 -1.837 -7.672 -30.660 1.00 51.32 N ATOM 919 CA ARG A 61 -0.793 -6.644 -30.810 1.00 61.03 C ATOM 920 C ARG A 61 0.549 -7.152 -30.246 1.00 42.13 C ATOM 921 O ARG A 61 1.584 -7.077 -30.911 1.00 41.42 O ATOM 922 CB ARG A 61 -1.238 -5.341 -30.082 1.00 70.33 C ATOM 923 CG ARG A 61 -0.164 -4.223 -29.992 1.00 42.43 C ATOM 924 CD ARG A 61 -0.695 -2.943 -29.318 1.00 55.33 C ATOM 925 NE ARG A 61 0.373 -1.955 -29.070 1.00 71.33 N ATOM 926 CZ ARG A 61 0.273 -0.623 -29.247 1.00 2.13 C ATOM 927 NH1 ARG A 61 -0.851 -0.066 -29.692 1.00 34.20 N ATOM 928 NH2 ARG A 61 1.305 0.148 -28.935 1.00 23.14 N ATOM 0 H ARG A 61 -2.571 -7.414 -30.000 1.00 51.32 H new ATOM 0 HA ARG A 61 -0.652 -6.428 -31.869 1.00 61.03 H new ATOM 0 HB2 ARG A 61 -2.112 -4.940 -30.595 1.00 70.33 H new ATOM 0 HB3 ARG A 61 -1.553 -5.600 -29.071 1.00 70.33 H new ATOM 0 HG2 ARG A 61 0.695 -4.594 -29.433 1.00 42.43 H new ATOM 0 HG3 ARG A 61 0.189 -3.982 -30.995 1.00 42.43 H new ATOM 0 HD2 ARG A 61 -1.462 -2.494 -29.949 1.00 55.33 H new ATOM 0 HD3 ARG A 61 -1.172 -3.204 -28.373 1.00 55.33 H new ATOM 0 HE ARG A 61 1.267 -2.313 -28.734 1.00 71.33 H new ATOM 0 HH11 ARG A 61 -1.659 -0.650 -29.907 1.00 34.20 H new ATOM 0 HH12 ARG A 61 -0.904 0.945 -29.818 1.00 34.20 H new ATOM 0 HH21 ARG A 61 2.160 -0.269 -28.566 1.00 23.14 H new ATOM 0 HH22 ARG A 61 1.244 1.158 -29.064 1.00 23.14 H new ATOM 942 N HIS A 62 0.479 -7.730 -29.044 1.00 62.24 N ATOM 943 CA HIS A 62 1.655 -8.104 -28.240 1.00 44.12 C ATOM 944 C HIS A 62 2.369 -9.362 -28.793 1.00 44.40 C ATOM 945 O HIS A 62 3.594 -9.380 -28.910 1.00 73.53 O ATOM 946 CB HIS A 62 1.187 -8.321 -26.786 1.00 74.32 C ATOM 947 CG HIS A 62 2.269 -8.636 -25.796 1.00 1.12 C ATOM 948 ND1 HIS A 62 2.778 -7.717 -24.901 1.00 41.34 N ATOM 949 CD2 HIS A 62 2.893 -9.807 -25.526 1.00 64.22 C ATOM 950 CE1 HIS A 62 3.670 -8.338 -24.133 1.00 54.53 C ATOM 951 NE2 HIS A 62 3.780 -9.618 -24.474 1.00 53.13 N ATOM 0 H HIS A 62 -0.407 -7.956 -28.592 1.00 62.24 H new ATOM 0 HA HIS A 62 2.391 -7.301 -28.285 1.00 44.12 H new ATOM 0 HB2 HIS A 62 0.665 -7.423 -26.454 1.00 74.32 H new ATOM 0 HB3 HIS A 62 0.461 -9.134 -26.775 1.00 74.32 H new ATOM 0 HD2 HIS A 62 2.727 -10.739 -26.046 1.00 64.22 H new ATOM 0 HE1 HIS A 62 4.229 -7.865 -23.339 1.00 54.53 H new ATOM 0 HE2 HIS A 62 4.390 -10.317 -24.050 1.00 53.13 H new ATOM 959 N ILE A 63 1.590 -10.412 -29.099 1.00 51.54 N ATOM 960 CA ILE A 63 2.122 -11.690 -29.638 1.00 45.34 C ATOM 961 C ILE A 63 2.702 -11.500 -31.058 1.00 40.14 C ATOM 962 O ILE A 63 3.569 -12.269 -31.490 1.00 31.25 O ATOM 963 CB ILE A 63 1.051 -12.850 -29.610 1.00 14.02 C ATOM 964 CG1 ILE A 63 -0.153 -12.551 -30.557 1.00 42.22 C ATOM 965 CG2 ILE A 63 0.572 -13.092 -28.162 1.00 24.31 C ATOM 966 CD1 ILE A 63 -1.253 -13.608 -30.573 1.00 14.12 C ATOM 0 H ILE A 63 0.577 -10.407 -28.983 1.00 51.54 H new ATOM 0 HA ILE A 63 2.934 -11.995 -28.977 1.00 45.34 H new ATOM 0 HB ILE A 63 1.527 -13.758 -29.980 1.00 14.02 H new ATOM 0 HG12 ILE A 63 -0.594 -11.597 -30.266 1.00 42.22 H new ATOM 0 HG13 ILE A 63 0.226 -12.431 -31.572 1.00 42.22 H new ATOM 0 HG21 ILE A 63 -0.166 -13.894 -28.152 1.00 24.31 H new ATOM 0 HG22 ILE A 63 1.422 -13.374 -27.540 1.00 24.31 H new ATOM 0 HG23 ILE A 63 0.122 -12.180 -27.770 1.00 24.31 H new ATOM 0 HD11 ILE A 63 -2.041 -13.303 -31.262 1.00 14.12 H new ATOM 0 HD12 ILE A 63 -0.836 -14.562 -30.897 1.00 14.12 H new ATOM 0 HD13 ILE A 63 -1.669 -13.715 -29.571 1.00 14.12 H new ATOM 978 N LYS A 64 2.192 -10.474 -31.777 1.00 54.22 N ATOM 979 CA LYS A 64 2.771 -10.018 -33.052 1.00 13.00 C ATOM 980 C LYS A 64 4.205 -9.489 -32.835 1.00 3.20 C ATOM 981 O LYS A 64 5.088 -9.749 -33.649 1.00 4.34 O ATOM 982 CB LYS A 64 1.892 -8.910 -33.670 1.00 11.25 C ATOM 983 CG LYS A 64 2.384 -8.372 -35.039 1.00 0.34 C ATOM 984 CD LYS A 64 1.598 -7.132 -35.511 1.00 73.40 C ATOM 985 CE LYS A 64 1.773 -5.929 -34.569 1.00 24.51 C ATOM 986 NZ LYS A 64 3.195 -5.499 -34.457 1.00 21.42 N ATOM 0 H LYS A 64 1.370 -9.944 -31.487 1.00 54.22 H new ATOM 0 HA LYS A 64 2.809 -10.866 -33.736 1.00 13.00 H new ATOM 0 HB2 LYS A 64 0.879 -9.295 -33.790 1.00 11.25 H new ATOM 0 HB3 LYS A 64 1.836 -8.078 -32.968 1.00 11.25 H new ATOM 0 HG2 LYS A 64 3.442 -8.120 -34.966 1.00 0.34 H new ATOM 0 HG3 LYS A 64 2.295 -9.160 -35.787 1.00 0.34 H new ATOM 0 HD2 LYS A 64 1.928 -6.856 -36.512 1.00 73.40 H new ATOM 0 HD3 LYS A 64 0.540 -7.382 -35.582 1.00 73.40 H new ATOM 0 HE2 LYS A 64 1.172 -5.096 -34.932 1.00 24.51 H new ATOM 0 HE3 LYS A 64 1.395 -6.187 -33.580 1.00 24.51 H new ATOM 0 HZ1 LYS A 64 3.262 -4.686 -33.812 1.00 21.42 H new ATOM 0 HZ2 LYS A 64 3.767 -6.284 -34.085 1.00 21.42 H new ATOM 0 HZ3 LYS A 64 3.550 -5.226 -35.396 1.00 21.42 H new ATOM 1000 N LEU A 65 4.421 -8.769 -31.707 1.00 71.15 N ATOM 1001 CA LEU A 65 5.738 -8.187 -31.340 1.00 70.53 C ATOM 1002 C LEU A 65 6.760 -9.276 -30.943 1.00 51.13 C ATOM 1003 O LEU A 65 7.964 -9.008 -30.863 1.00 3.33 O ATOM 1004 CB LEU A 65 5.567 -7.161 -30.181 1.00 1.12 C ATOM 1005 CG LEU A 65 4.586 -5.977 -30.445 1.00 23.31 C ATOM 1006 CD1 LEU A 65 4.399 -5.105 -29.187 1.00 43.10 C ATOM 1007 CD2 LEU A 65 5.035 -5.131 -31.653 1.00 53.23 C ATOM 0 H LEU A 65 3.688 -8.575 -31.025 1.00 71.15 H new ATOM 0 HA LEU A 65 6.129 -7.676 -32.220 1.00 70.53 H new ATOM 0 HB2 LEU A 65 5.225 -7.698 -29.296 1.00 1.12 H new ATOM 0 HB3 LEU A 65 6.547 -6.747 -29.943 1.00 1.12 H new ATOM 0 HG LEU A 65 3.616 -6.409 -30.690 1.00 23.31 H new ATOM 0 HD11 LEU A 65 3.709 -4.290 -29.408 1.00 43.10 H new ATOM 0 HD12 LEU A 65 3.994 -5.714 -28.379 1.00 43.10 H new ATOM 0 HD13 LEU A 65 5.361 -4.693 -28.883 1.00 43.10 H new ATOM 0 HD21 LEU A 65 4.329 -4.315 -31.808 1.00 53.23 H new ATOM 0 HD22 LEU A 65 6.027 -4.721 -31.462 1.00 53.23 H new ATOM 0 HD23 LEU A 65 5.067 -5.758 -32.544 1.00 53.23 H new ATOM 1019 N HIS A 66 6.264 -10.504 -30.682 1.00 52.03 N ATOM 1020 CA HIS A 66 7.115 -11.688 -30.412 1.00 52.44 C ATOM 1021 C HIS A 66 7.702 -12.284 -31.717 1.00 62.31 C ATOM 1022 O HIS A 66 8.555 -13.186 -31.666 1.00 73.21 O ATOM 1023 CB HIS A 66 6.313 -12.768 -29.625 1.00 13.15 C ATOM 1024 CG HIS A 66 6.231 -12.515 -28.141 1.00 41.32 C ATOM 1025 ND1 HIS A 66 7.154 -13.014 -27.243 1.00 53.51 N ATOM 1026 CD2 HIS A 66 5.328 -11.825 -27.396 1.00 42.25 C ATOM 1027 CE1 HIS A 66 6.803 -12.631 -26.021 1.00 2.52 C ATOM 1028 NE2 HIS A 66 5.699 -11.902 -26.053 1.00 50.45 N ATOM 0 H HIS A 66 5.264 -10.705 -30.652 1.00 52.03 H new ATOM 0 HA HIS A 66 7.954 -11.358 -29.799 1.00 52.44 H new ATOM 0 HB2 HIS A 66 5.302 -12.821 -30.030 1.00 13.15 H new ATOM 0 HB3 HIS A 66 6.775 -13.741 -29.792 1.00 13.15 H new ATOM 0 HD2 HIS A 66 4.464 -11.303 -27.780 1.00 42.25 H new ATOM 0 HE1 HIS A 66 7.346 -12.881 -25.121 1.00 2.52 H new ATOM 0 HE2 HIS A 66 5.217 -11.482 -25.258 1.00 50.45 H new