USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 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 92:sc= -4.41! USER MOD Set 1.2: A 48 GLN : amide:sc= 0.277 K(o=-8.4,f=-9.6) USER MOD Set 1.3: A 49 CYS SG : rot -94:sc= -3.14! USER MOD Set 1.4: A 62 HIS : no HD1:sc= 0.828 K(o=-8.4,f=-23!) USER MOD Set 1.5: A 66 HIS : no HD1:sc= -1.97 K(o=-8.4,f=-14!) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) 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 X(o=0,f=-0.0088) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 52 SER OG : rot 180:sc= 0.00106 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.34 X(o=-0.34,f=-0.041) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -0.245 K(o=-0.25,f=-1.7) USER MOD Single : A 64 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0491) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -3.822 -18.978 -0.538 1.00 10.13 N ATOM 435 CA VAL A 30 -3.496 -18.928 -1.973 1.00 74.31 C ATOM 436 C VAL A 30 -4.519 -19.731 -2.810 1.00 25.43 C ATOM 437 O VAL A 30 -4.678 -19.459 -4.005 1.00 60.43 O ATOM 438 CB VAL A 30 -2.023 -19.424 -2.235 1.00 14.34 C ATOM 439 CG1 VAL A 30 -0.996 -18.499 -1.522 1.00 13.14 C ATOM 440 CG2 VAL A 30 -1.837 -20.902 -1.808 1.00 35.14 C ATOM 0 HA VAL A 30 -3.558 -17.888 -2.293 1.00 74.31 H new ATOM 0 HB VAL A 30 -1.839 -19.371 -3.308 1.00 14.34 H new ATOM 0 HG11 VAL A 30 0.014 -18.859 -1.716 1.00 13.14 H new ATOM 0 HG12 VAL A 30 -1.098 -17.482 -1.901 1.00 13.14 H new ATOM 0 HG13 VAL A 30 -1.184 -18.506 -0.448 1.00 13.14 H new ATOM 0 HG21 VAL A 30 -0.810 -21.211 -2.003 1.00 35.14 H new ATOM 0 HG22 VAL A 30 -2.051 -21.003 -0.744 1.00 35.14 H new ATOM 0 HG23 VAL A 30 -2.520 -21.534 -2.377 1.00 35.14 H new ATOM 450 N LEU A 31 -5.191 -20.726 -2.167 1.00 51.34 N ATOM 451 CA LEU A 31 -6.226 -21.570 -2.802 1.00 12.12 C ATOM 452 C LEU A 31 -7.363 -20.713 -3.380 1.00 35.00 C ATOM 453 O LEU A 31 -7.841 -20.994 -4.475 1.00 70.22 O ATOM 454 CB LEU A 31 -6.753 -22.622 -1.768 1.00 61.24 C ATOM 455 CG LEU A 31 -7.733 -23.754 -2.302 1.00 23.52 C ATOM 456 CD1 LEU A 31 -7.671 -25.018 -1.419 1.00 64.21 C ATOM 457 CD2 LEU A 31 -9.209 -23.276 -2.407 1.00 10.33 C ATOM 0 H LEU A 31 -5.024 -20.961 -1.189 1.00 51.34 H new ATOM 0 HA LEU A 31 -5.783 -22.107 -3.641 1.00 12.12 H new ATOM 0 HB2 LEU A 31 -5.890 -23.111 -1.317 1.00 61.24 H new ATOM 0 HB3 LEU A 31 -7.266 -22.082 -0.972 1.00 61.24 H new ATOM 0 HG LEU A 31 -7.384 -23.993 -3.306 1.00 23.52 H new ATOM 0 HD11 LEU A 31 -8.353 -25.771 -1.813 1.00 64.21 H new ATOM 0 HD12 LEU A 31 -6.655 -25.413 -1.420 1.00 64.21 H new ATOM 0 HD13 LEU A 31 -7.961 -24.764 -0.399 1.00 64.21 H new ATOM 0 HD21 LEU A 31 -9.830 -24.092 -2.777 1.00 10.33 H new ATOM 0 HD22 LEU A 31 -9.563 -22.968 -1.423 1.00 10.33 H new ATOM 0 HD23 LEU A 31 -9.270 -22.433 -3.095 1.00 10.33 H new ATOM 469 N MET A 32 -7.756 -19.655 -2.641 1.00 12.30 N ATOM 470 CA MET A 32 -8.816 -18.714 -3.052 1.00 61.52 C ATOM 471 C MET A 32 -8.501 -18.063 -4.414 1.00 33.33 C ATOM 472 O MET A 32 -9.384 -17.911 -5.267 1.00 3.32 O ATOM 473 CB MET A 32 -8.976 -17.631 -1.958 1.00 12.15 C ATOM 474 CG MET A 32 -10.087 -16.601 -2.220 1.00 61.52 C ATOM 475 SD MET A 32 -11.734 -17.334 -2.347 1.00 62.14 S ATOM 476 CE MET A 32 -12.740 -15.887 -2.710 1.00 14.41 C ATOM 0 H MET A 32 -7.343 -19.429 -1.736 1.00 12.30 H new ATOM 0 HA MET A 32 -9.749 -19.266 -3.168 1.00 61.52 H new ATOM 0 HB2 MET A 32 -9.176 -18.124 -1.007 1.00 12.15 H new ATOM 0 HB3 MET A 32 -8.029 -17.102 -1.851 1.00 12.15 H new ATOM 0 HG2 MET A 32 -10.086 -15.865 -1.416 1.00 61.52 H new ATOM 0 HG3 MET A 32 -9.864 -16.065 -3.143 1.00 61.52 H new ATOM 0 HE1 MET A 32 -13.783 -16.186 -2.815 1.00 14.41 H new ATOM 0 HE2 MET A 32 -12.649 -15.167 -1.896 1.00 14.41 H new ATOM 0 HE3 MET A 32 -12.398 -15.430 -3.639 1.00 14.41 H new ATOM 486 N VAL A 33 -7.222 -17.700 -4.601 1.00 52.52 N ATOM 487 CA VAL A 33 -6.736 -17.073 -5.836 1.00 54.14 C ATOM 488 C VAL A 33 -6.728 -18.101 -6.983 1.00 33.32 C ATOM 489 O VAL A 33 -7.253 -17.829 -8.060 1.00 3.41 O ATOM 490 CB VAL A 33 -5.305 -16.468 -5.639 1.00 23.34 C ATOM 491 CG1 VAL A 33 -4.807 -15.744 -6.916 1.00 11.23 C ATOM 492 CG2 VAL A 33 -5.272 -15.524 -4.412 1.00 43.32 C ATOM 0 H VAL A 33 -6.496 -17.834 -3.897 1.00 52.52 H new ATOM 0 HA VAL A 33 -7.413 -16.258 -6.092 1.00 54.14 H new ATOM 0 HB VAL A 33 -4.621 -17.295 -5.451 1.00 23.34 H new ATOM 0 HG11 VAL A 33 -3.811 -15.338 -6.739 1.00 11.23 H new ATOM 0 HG12 VAL A 33 -4.769 -16.452 -7.744 1.00 11.23 H new ATOM 0 HG13 VAL A 33 -5.491 -14.932 -7.164 1.00 11.23 H new ATOM 0 HG21 VAL A 33 -4.268 -15.115 -4.294 1.00 43.32 H new ATOM 0 HG22 VAL A 33 -5.981 -14.709 -4.561 1.00 43.32 H new ATOM 0 HG23 VAL A 33 -5.544 -16.082 -3.516 1.00 43.32 H new ATOM 502 N HIS A 34 -6.168 -19.295 -6.690 1.00 15.33 N ATOM 503 CA HIS A 34 -6.046 -20.416 -7.649 1.00 31.14 C ATOM 504 C HIS A 34 -7.432 -20.837 -8.192 1.00 65.12 C ATOM 505 O HIS A 34 -7.587 -21.136 -9.386 1.00 12.14 O ATOM 506 CB HIS A 34 -5.355 -21.615 -6.936 1.00 31.13 C ATOM 507 CG HIS A 34 -5.024 -22.792 -7.821 1.00 52.30 C ATOM 508 ND1 HIS A 34 -3.783 -22.982 -8.379 1.00 11.05 N ATOM 509 CD2 HIS A 34 -5.762 -23.868 -8.200 1.00 52.21 C ATOM 510 CE1 HIS A 34 -3.774 -24.101 -9.065 1.00 3.13 C ATOM 511 NE2 HIS A 34 -4.957 -24.660 -8.973 1.00 42.31 N ATOM 0 H HIS A 34 -5.783 -19.510 -5.770 1.00 15.33 H new ATOM 0 HA HIS A 34 -5.444 -20.095 -8.499 1.00 31.14 H new ATOM 0 HB2 HIS A 34 -4.434 -21.259 -6.474 1.00 31.13 H new ATOM 0 HB3 HIS A 34 -6.003 -21.959 -6.130 1.00 31.13 H new ATOM 0 HD2 HIS A 34 -6.792 -24.062 -7.940 1.00 52.21 H new ATOM 0 HE1 HIS A 34 -2.932 -24.496 -9.614 1.00 3.13 H new ATOM 0 HE2 HIS A 34 -5.232 -25.541 -9.407 1.00 42.31 H new ATOM 520 N LYS A 35 -8.417 -20.831 -7.282 1.00 75.50 N ATOM 521 CA LYS A 35 -9.791 -21.270 -7.534 1.00 22.35 C ATOM 522 C LYS A 35 -10.509 -20.302 -8.490 1.00 2.44 C ATOM 523 O LYS A 35 -10.957 -20.713 -9.563 1.00 35.42 O ATOM 524 CB LYS A 35 -10.543 -21.380 -6.180 1.00 71.10 C ATOM 525 CG LYS A 35 -12.049 -21.713 -6.290 1.00 1.32 C ATOM 526 CD LYS A 35 -12.735 -21.813 -4.901 1.00 42.43 C ATOM 527 CE LYS A 35 -14.259 -21.928 -5.017 1.00 73.12 C ATOM 528 NZ LYS A 35 -14.923 -21.999 -3.697 1.00 31.20 N ATOM 0 H LYS A 35 -8.272 -20.511 -6.324 1.00 75.50 H new ATOM 0 HA LYS A 35 -9.777 -22.248 -8.016 1.00 22.35 H new ATOM 0 HB2 LYS A 35 -10.060 -22.148 -5.576 1.00 71.10 H new ATOM 0 HB3 LYS A 35 -10.434 -20.437 -5.644 1.00 71.10 H new ATOM 0 HG2 LYS A 35 -12.546 -20.945 -6.883 1.00 1.32 H new ATOM 0 HG3 LYS A 35 -12.172 -22.656 -6.822 1.00 1.32 H new ATOM 0 HD2 LYS A 35 -12.346 -22.680 -4.367 1.00 42.43 H new ATOM 0 HD3 LYS A 35 -12.482 -20.934 -4.308 1.00 42.43 H new ATOM 0 HE2 LYS A 35 -14.644 -21.070 -5.568 1.00 73.12 H new ATOM 0 HE3 LYS A 35 -14.510 -22.817 -5.595 1.00 73.12 H new ATOM 0 HZ1 LYS A 35 -15.952 -22.076 -3.830 1.00 31.20 H new ATOM 0 HZ2 LYS A 35 -14.578 -22.832 -3.179 1.00 31.20 H new ATOM 0 HZ3 LYS A 35 -14.707 -21.139 -3.153 1.00 31.20 H new ATOM 542 N ARG A 36 -10.566 -19.006 -8.092 1.00 14.25 N ATOM 543 CA ARG A 36 -11.298 -17.947 -8.831 1.00 64.50 C ATOM 544 C ARG A 36 -10.652 -17.714 -10.219 1.00 12.44 C ATOM 545 O ARG A 36 -11.356 -17.526 -11.219 1.00 21.41 O ATOM 546 CB ARG A 36 -11.323 -16.629 -7.984 1.00 51.30 C ATOM 547 CG ARG A 36 -12.478 -15.614 -8.263 1.00 43.01 C ATOM 548 CD ARG A 36 -12.452 -14.981 -9.669 1.00 35.34 C ATOM 549 NE ARG A 36 -11.127 -14.403 -9.990 1.00 5.03 N ATOM 550 CZ ARG A 36 -10.673 -14.146 -11.229 1.00 15.42 C ATOM 551 NH1 ARG A 36 -11.422 -14.397 -12.294 1.00 2.23 N ATOM 552 NH2 ARG A 36 -9.449 -13.683 -11.400 1.00 24.13 N ATOM 0 H ARG A 36 -10.105 -18.666 -7.248 1.00 14.25 H new ATOM 0 HA ARG A 36 -12.327 -18.267 -8.995 1.00 64.50 H new ATOM 0 HB2 ARG A 36 -11.366 -16.907 -6.931 1.00 51.30 H new ATOM 0 HB3 ARG A 36 -10.376 -16.112 -8.139 1.00 51.30 H new ATOM 0 HG2 ARG A 36 -13.432 -16.123 -8.126 1.00 43.01 H new ATOM 0 HG3 ARG A 36 -12.432 -14.818 -7.520 1.00 43.01 H new ATOM 0 HD2 ARG A 36 -12.708 -15.736 -10.412 1.00 35.34 H new ATOM 0 HD3 ARG A 36 -13.212 -14.202 -9.731 1.00 35.34 H new ATOM 0 HE ARG A 36 -10.510 -14.182 -9.209 1.00 5.03 H new ATOM 0 HH11 ARG A 36 -12.356 -14.790 -12.179 1.00 2.23 H new ATOM 0 HH12 ARG A 36 -11.064 -14.197 -13.228 1.00 2.23 H new ATOM 0 HH21 ARG A 36 -8.848 -13.520 -10.592 1.00 24.13 H new ATOM 0 HH22 ARG A 36 -9.104 -13.488 -12.340 1.00 24.13 H new ATOM 566 N SER A 37 -9.309 -17.758 -10.267 1.00 51.31 N ATOM 567 CA SER A 37 -8.525 -17.540 -11.505 1.00 72.24 C ATOM 568 C SER A 37 -8.846 -18.595 -12.590 1.00 23.52 C ATOM 569 O SER A 37 -8.599 -18.361 -13.782 1.00 51.54 O ATOM 570 CB SER A 37 -7.012 -17.548 -11.162 1.00 61.24 C ATOM 571 OG SER A 37 -6.205 -17.253 -12.282 1.00 22.10 O ATOM 0 H SER A 37 -8.731 -17.946 -9.448 1.00 51.31 H new ATOM 0 HA SER A 37 -8.802 -16.570 -11.918 1.00 72.24 H new ATOM 0 HB2 SER A 37 -6.817 -16.820 -10.375 1.00 61.24 H new ATOM 0 HB3 SER A 37 -6.737 -18.526 -10.767 1.00 61.24 H new ATOM 0 HG SER A 37 -5.261 -17.268 -12.018 1.00 22.10 H new ATOM 669 N PHE A 44 -6.526 -13.180 -20.756 1.00 13.31 N ATOM 670 CA PHE A 44 -5.481 -13.238 -21.798 1.00 30.31 C ATOM 671 C PHE A 44 -4.094 -13.186 -21.146 1.00 34.23 C ATOM 672 O PHE A 44 -3.867 -12.377 -20.248 1.00 70.45 O ATOM 673 CB PHE A 44 -5.672 -12.078 -22.816 1.00 45.02 C ATOM 674 CG PHE A 44 -7.050 -12.094 -23.468 1.00 1.13 C ATOM 675 CD1 PHE A 44 -7.340 -13.007 -24.482 1.00 61.40 C ATOM 676 CD2 PHE A 44 -8.069 -11.239 -23.035 1.00 72.43 C ATOM 677 CE1 PHE A 44 -8.598 -13.056 -25.048 1.00 61.00 C ATOM 678 CE2 PHE A 44 -9.324 -11.295 -23.600 1.00 54.24 C ATOM 679 CZ PHE A 44 -9.588 -12.203 -24.605 1.00 43.34 C ATOM 0 HA PHE A 44 -5.566 -14.178 -22.344 1.00 30.31 H new ATOM 0 HB2 PHE A 44 -5.525 -11.125 -22.308 1.00 45.02 H new ATOM 0 HB3 PHE A 44 -4.907 -12.148 -23.589 1.00 45.02 H new ATOM 0 HD1 PHE A 44 -6.572 -13.683 -24.828 1.00 61.40 H new ATOM 0 HD2 PHE A 44 -7.869 -10.526 -22.248 1.00 72.43 H new ATOM 0 HE1 PHE A 44 -8.807 -13.762 -25.838 1.00 61.00 H new ATOM 0 HE2 PHE A 44 -10.101 -10.628 -23.256 1.00 54.24 H new ATOM 0 HZ PHE A 44 -10.573 -12.246 -25.046 1.00 43.34 H new ATOM 689 N HIS A 45 -3.188 -14.090 -21.556 1.00 52.11 N ATOM 690 CA HIS A 45 -1.833 -14.182 -20.982 1.00 40.44 C ATOM 691 C HIS A 45 -0.822 -14.368 -22.099 1.00 41.20 C ATOM 692 O HIS A 45 -1.014 -15.224 -22.969 1.00 5.31 O ATOM 693 CB HIS A 45 -1.708 -15.389 -20.011 1.00 4.12 C ATOM 694 CG HIS A 45 -2.729 -15.426 -18.902 1.00 24.34 C ATOM 695 ND1 HIS A 45 -3.657 -16.440 -18.773 1.00 1.42 N ATOM 696 CD2 HIS A 45 -2.957 -14.584 -17.865 1.00 75.32 C ATOM 697 CE1 HIS A 45 -4.403 -16.221 -17.713 1.00 62.45 C ATOM 698 NE2 HIS A 45 -4.001 -15.106 -17.149 1.00 43.41 N ATOM 0 H HIS A 45 -3.372 -14.774 -22.290 1.00 52.11 H new ATOM 0 HA HIS A 45 -1.643 -13.261 -20.431 1.00 40.44 H new ATOM 0 HB2 HIS A 45 -1.788 -16.310 -20.589 1.00 4.12 H new ATOM 0 HB3 HIS A 45 -0.713 -15.377 -19.567 1.00 4.12 H new ATOM 0 HD2 HIS A 45 -2.418 -13.674 -17.645 1.00 75.32 H new ATOM 0 HE1 HIS A 45 -5.209 -16.851 -17.366 1.00 62.45 H new ATOM 0 HE2 HIS A 45 -4.404 -14.693 -16.308 1.00 43.41 H new ATOM 707 N CYS A 46 0.245 -13.569 -22.077 1.00 74.25 N ATOM 708 CA CYS A 46 1.438 -13.820 -22.889 1.00 2.32 C ATOM 709 C CYS A 46 2.495 -14.464 -21.995 1.00 70.43 C ATOM 710 O CYS A 46 2.947 -13.833 -21.026 1.00 15.41 O ATOM 711 CB CYS A 46 1.986 -12.522 -23.488 1.00 11.31 C ATOM 712 SG CYS A 46 3.510 -12.757 -24.480 1.00 50.04 S ATOM 0 H CYS A 46 0.308 -12.732 -21.498 1.00 74.25 H new ATOM 0 HA CYS A 46 1.177 -14.480 -23.716 1.00 2.32 H new ATOM 0 HB2 CYS A 46 1.219 -12.070 -24.117 1.00 11.31 H new ATOM 0 HB3 CYS A 46 2.192 -11.818 -22.682 1.00 11.31 H new ATOM 0 HG CYS A 46 3.191 -12.956 -25.725 1.00 50.04 H new ATOM 717 N ASN A 47 2.900 -15.693 -22.349 1.00 2.40 N ATOM 718 CA ASN A 47 3.777 -16.533 -21.523 1.00 45.40 C ATOM 719 C ASN A 47 5.184 -15.932 -21.369 1.00 43.15 C ATOM 720 O ASN A 47 5.598 -15.602 -20.250 1.00 23.13 O ATOM 721 CB ASN A 47 3.865 -17.975 -22.099 1.00 23.10 C ATOM 722 CG ASN A 47 2.508 -18.685 -22.208 1.00 32.40 C ATOM 723 OD1 ASN A 47 1.577 -18.425 -21.438 1.00 43.13 O ATOM 724 ND2 ASN A 47 2.385 -19.595 -23.157 1.00 42.22 N ATOM 0 H ASN A 47 2.624 -16.135 -23.226 1.00 2.40 H new ATOM 0 HA ASN A 47 3.330 -16.575 -20.530 1.00 45.40 H new ATOM 0 HB2 ASN A 47 4.323 -17.934 -23.087 1.00 23.10 H new ATOM 0 HB3 ASN A 47 4.525 -18.569 -21.467 1.00 23.10 H new ATOM 0 HD21 ASN A 47 1.507 -20.102 -23.267 1.00 42.22 H new ATOM 0 HD22 ASN A 47 3.168 -19.791 -23.780 1.00 42.22 H new ATOM 731 N GLN A 48 5.901 -15.756 -22.504 1.00 34.43 N ATOM 732 CA GLN A 48 7.309 -15.304 -22.504 1.00 20.31 C ATOM 733 C GLN A 48 7.401 -13.758 -22.506 1.00 55.34 C ATOM 734 O GLN A 48 7.855 -13.121 -23.467 1.00 60.24 O ATOM 735 CB GLN A 48 8.102 -15.958 -23.671 1.00 12.20 C ATOM 736 CG GLN A 48 7.544 -15.685 -25.086 1.00 74.01 C ATOM 737 CD GLN A 48 8.338 -16.379 -26.188 1.00 1.55 C ATOM 738 OE1 GLN A 48 8.860 -17.476 -26.003 1.00 63.20 O ATOM 739 NE2 GLN A 48 8.471 -15.737 -27.336 1.00 52.00 N ATOM 0 H GLN A 48 5.522 -15.922 -23.436 1.00 34.43 H new ATOM 0 HA GLN A 48 7.780 -15.639 -21.580 1.00 20.31 H new ATOM 0 HB2 GLN A 48 9.132 -15.605 -23.631 1.00 12.20 H new ATOM 0 HB3 GLN A 48 8.128 -17.036 -23.511 1.00 12.20 H new ATOM 0 HG2 GLN A 48 6.506 -16.016 -25.131 1.00 74.01 H new ATOM 0 HG3 GLN A 48 7.544 -14.610 -25.269 1.00 74.01 H new ATOM 0 HE21 GLN A 48 8.028 -14.827 -27.466 1.00 52.00 H new ATOM 0 HE22 GLN A 48 9.016 -16.151 -28.092 1.00 52.00 H new ATOM 748 N CYS A 49 6.895 -13.186 -21.389 1.00 52.32 N ATOM 749 CA CYS A 49 7.025 -11.768 -21.003 1.00 54.22 C ATOM 750 C CYS A 49 6.265 -11.553 -19.683 1.00 14.22 C ATOM 751 O CYS A 49 6.659 -10.710 -18.868 1.00 30.24 O ATOM 752 CB CYS A 49 6.454 -10.807 -22.072 1.00 62.01 C ATOM 753 SG CYS A 49 4.688 -11.088 -22.421 1.00 20.35 S ATOM 0 H CYS A 49 6.363 -13.725 -20.706 1.00 52.32 H new ATOM 0 HA CYS A 49 8.087 -11.545 -20.897 1.00 54.22 H new ATOM 0 HB2 CYS A 49 6.592 -9.779 -21.738 1.00 62.01 H new ATOM 0 HB3 CYS A 49 7.023 -10.921 -22.995 1.00 62.01 H new ATOM 0 HG CYS A 49 4.569 -11.886 -23.440 1.00 20.35 H new ATOM 758 N GLY A 50 5.173 -12.324 -19.482 1.00 3.24 N ATOM 759 CA GLY A 50 4.317 -12.173 -18.310 1.00 33.35 C ATOM 760 C GLY A 50 3.427 -10.949 -18.419 1.00 5.21 C ATOM 761 O GLY A 50 3.299 -10.180 -17.465 1.00 63.12 O ATOM 0 H GLY A 50 4.873 -13.056 -20.125 1.00 3.24 H new ATOM 0 HA2 GLY A 50 3.699 -13.063 -18.194 1.00 33.35 H new ATOM 0 HA3 GLY A 50 4.935 -12.095 -17.416 1.00 33.35 H new ATOM 765 N ALA A 51 2.831 -10.755 -19.608 1.00 60.42 N ATOM 766 CA ALA A 51 1.929 -9.630 -19.889 1.00 35.44 C ATOM 767 C ALA A 51 0.489 -10.150 -20.009 1.00 4.15 C ATOM 768 O ALA A 51 0.126 -10.764 -21.020 1.00 61.34 O ATOM 769 CB ALA A 51 2.375 -8.911 -21.177 1.00 34.20 C ATOM 0 H ALA A 51 2.964 -11.379 -20.404 1.00 60.42 H new ATOM 0 HA ALA A 51 1.968 -8.909 -19.072 1.00 35.44 H new ATOM 0 HB1 ALA A 51 1.702 -8.078 -21.380 1.00 34.20 H new ATOM 0 HB2 ALA A 51 3.390 -8.535 -21.051 1.00 34.20 H new ATOM 0 HB3 ALA A 51 2.348 -9.611 -22.012 1.00 34.20 H new ATOM 775 N SER A 52 -0.286 -9.969 -18.938 1.00 15.45 N ATOM 776 CA SER A 52 -1.714 -10.321 -18.907 1.00 1.41 C ATOM 777 C SER A 52 -2.559 -9.150 -19.451 1.00 14.04 C ATOM 778 O SER A 52 -2.276 -7.984 -19.151 1.00 21.44 O ATOM 779 CB SER A 52 -2.124 -10.678 -17.458 1.00 33.12 C ATOM 780 OG SER A 52 -1.801 -9.631 -16.561 1.00 64.30 O ATOM 0 H SER A 52 0.057 -9.573 -18.063 1.00 15.45 H new ATOM 0 HA SER A 52 -1.893 -11.188 -19.543 1.00 1.41 H new ATOM 0 HB2 SER A 52 -3.195 -10.876 -17.419 1.00 33.12 H new ATOM 0 HB3 SER A 52 -1.619 -11.593 -17.150 1.00 33.12 H new ATOM 0 HG SER A 52 -2.072 -9.882 -15.653 1.00 64.30 H new ATOM 786 N PHE A 53 -3.586 -9.472 -20.261 1.00 64.05 N ATOM 787 CA PHE A 53 -4.460 -8.477 -20.904 1.00 31.22 C ATOM 788 C PHE A 53 -5.934 -8.797 -20.621 1.00 71.11 C ATOM 789 O PHE A 53 -6.302 -9.961 -20.407 1.00 14.32 O ATOM 790 CB PHE A 53 -4.195 -8.444 -22.433 1.00 3.30 C ATOM 791 CG PHE A 53 -2.755 -8.070 -22.812 1.00 63.25 C ATOM 792 CD1 PHE A 53 -2.302 -6.752 -22.691 1.00 22.14 C ATOM 793 CD2 PHE A 53 -1.856 -9.029 -23.280 1.00 53.03 C ATOM 794 CE1 PHE A 53 -1.007 -6.410 -23.038 1.00 71.14 C ATOM 795 CE2 PHE A 53 -0.564 -8.685 -23.626 1.00 34.10 C ATOM 796 CZ PHE A 53 -0.141 -7.375 -23.505 1.00 72.42 C ATOM 0 H PHE A 53 -3.832 -10.436 -20.488 1.00 64.05 H new ATOM 0 HA PHE A 53 -4.237 -7.494 -20.490 1.00 31.22 H new ATOM 0 HB2 PHE A 53 -4.427 -9.423 -22.852 1.00 3.30 H new ATOM 0 HB3 PHE A 53 -4.878 -7.730 -22.894 1.00 3.30 H new ATOM 0 HD1 PHE A 53 -2.973 -5.990 -22.321 1.00 22.14 H new ATOM 0 HD2 PHE A 53 -2.176 -10.056 -23.373 1.00 53.03 H new ATOM 0 HE1 PHE A 53 -0.675 -5.387 -22.943 1.00 71.14 H new ATOM 0 HE2 PHE A 53 0.116 -9.440 -23.991 1.00 34.10 H new ATOM 0 HZ PHE A 53 0.869 -7.107 -23.777 1.00 72.42 H new ATOM 806 N THR A 54 -6.766 -7.746 -20.596 1.00 3.44 N ATOM 807 CA THR A 54 -8.231 -7.876 -20.513 1.00 50.35 C ATOM 808 C THR A 54 -8.856 -7.760 -21.919 1.00 52.52 C ATOM 809 O THR A 54 -9.972 -8.240 -22.148 1.00 63.53 O ATOM 810 CB THR A 54 -8.852 -6.809 -19.543 1.00 32.05 C ATOM 811 OG1 THR A 54 -10.283 -6.992 -19.425 1.00 3.20 O ATOM 812 CG2 THR A 54 -8.559 -5.367 -19.988 1.00 12.03 C ATOM 0 H THR A 54 -6.443 -6.779 -20.633 1.00 3.44 H new ATOM 0 HA THR A 54 -8.458 -8.861 -20.104 1.00 50.35 H new ATOM 0 HB THR A 54 -8.379 -6.964 -18.573 1.00 32.05 H new ATOM 0 HG1 THR A 54 -10.650 -6.318 -18.815 1.00 3.20 H new ATOM 0 HG21 THR A 54 -9.011 -4.670 -19.283 1.00 12.03 H new ATOM 0 HG22 THR A 54 -7.481 -5.207 -20.016 1.00 12.03 H new ATOM 0 HG23 THR A 54 -8.977 -5.201 -20.981 1.00 12.03 H new ATOM 820 N GLN A 55 -8.122 -7.130 -22.857 1.00 45.54 N ATOM 821 CA GLN A 55 -8.578 -6.926 -24.232 1.00 50.42 C ATOM 822 C GLN A 55 -7.805 -7.872 -25.153 1.00 21.14 C ATOM 823 O GLN A 55 -6.571 -7.936 -25.075 1.00 0.21 O ATOM 824 CB GLN A 55 -8.360 -5.445 -24.648 1.00 11.41 C ATOM 825 CG GLN A 55 -9.153 -4.419 -23.793 1.00 54.25 C ATOM 826 CD GLN A 55 -10.678 -4.596 -23.860 1.00 73.15 C ATOM 827 OE1 GLN A 55 -11.392 -4.369 -22.876 1.00 1.42 O ATOM 828 NE2 GLN A 55 -11.208 -4.936 -25.025 1.00 3.12 N ATOM 0 H GLN A 55 -7.193 -6.750 -22.674 1.00 45.54 H new ATOM 0 HA GLN A 55 -9.643 -7.143 -24.310 1.00 50.42 H new ATOM 0 HB2 GLN A 55 -7.297 -5.213 -24.580 1.00 11.41 H new ATOM 0 HB3 GLN A 55 -8.646 -5.327 -25.693 1.00 11.41 H new ATOM 0 HG2 GLN A 55 -8.833 -4.503 -22.754 1.00 54.25 H new ATOM 0 HG3 GLN A 55 -8.899 -3.412 -24.125 1.00 54.25 H new ATOM 0 HE21 GLN A 55 -10.604 -5.120 -25.826 1.00 3.12 H new ATOM 0 HE22 GLN A 55 -12.220 -5.014 -25.121 1.00 3.12 H new ATOM 837 N LYS A 56 -8.539 -8.625 -25.990 1.00 51.54 N ATOM 838 CA LYS A 56 -7.951 -9.566 -26.954 1.00 60.24 C ATOM 839 C LYS A 56 -7.082 -8.829 -27.957 1.00 24.34 C ATOM 840 O LYS A 56 -6.025 -9.318 -28.286 1.00 44.22 O ATOM 841 CB LYS A 56 -9.054 -10.398 -27.661 1.00 55.14 C ATOM 842 CG LYS A 56 -10.046 -9.596 -28.536 1.00 65.35 C ATOM 843 CD LYS A 56 -11.166 -10.490 -29.118 1.00 53.44 C ATOM 844 CE LYS A 56 -10.624 -11.658 -29.973 1.00 10.21 C ATOM 845 NZ LYS A 56 -11.702 -12.575 -30.421 1.00 22.24 N ATOM 0 H LYS A 56 -9.558 -8.597 -26.016 1.00 51.54 H new ATOM 0 HA LYS A 56 -7.314 -10.263 -26.409 1.00 60.24 H new ATOM 0 HB2 LYS A 56 -8.571 -11.148 -28.287 1.00 55.14 H new ATOM 0 HB3 LYS A 56 -9.621 -10.935 -26.901 1.00 55.14 H new ATOM 0 HG2 LYS A 56 -10.492 -8.800 -27.940 1.00 65.35 H new ATOM 0 HG3 LYS A 56 -9.504 -9.118 -29.352 1.00 65.35 H new ATOM 0 HD2 LYS A 56 -11.764 -10.893 -28.300 1.00 53.44 H new ATOM 0 HD3 LYS A 56 -11.831 -9.879 -29.728 1.00 53.44 H new ATOM 0 HE2 LYS A 56 -10.105 -11.258 -30.844 1.00 10.21 H new ATOM 0 HE3 LYS A 56 -9.890 -12.219 -29.395 1.00 10.21 H new ATOM 0 HZ1 LYS A 56 -11.291 -13.342 -30.991 1.00 22.24 H new ATOM 0 HZ2 LYS A 56 -12.181 -12.979 -29.591 1.00 22.24 H new ATOM 0 HZ3 LYS A 56 -12.390 -12.048 -30.996 1.00 22.24 H new ATOM 859 N GLY A 57 -7.534 -7.631 -28.382 1.00 20.33 N ATOM 860 CA GLY A 57 -6.803 -6.803 -29.327 1.00 40.13 C ATOM 861 C GLY A 57 -5.403 -6.443 -28.836 1.00 71.13 C ATOM 862 O GLY A 57 -4.462 -6.439 -29.620 1.00 4.51 O ATOM 0 H GLY A 57 -8.416 -7.223 -28.072 1.00 20.33 H new ATOM 0 HA2 GLY A 57 -6.726 -7.328 -30.279 1.00 40.13 H new ATOM 0 HA3 GLY A 57 -7.365 -5.888 -29.512 1.00 40.13 H new ATOM 866 N ASN A 58 -5.267 -6.193 -27.515 1.00 14.21 N ATOM 867 CA ASN A 58 -3.967 -5.879 -26.880 1.00 10.33 C ATOM 868 C ASN A 58 -3.014 -7.083 -26.994 1.00 15.35 C ATOM 869 O ASN A 58 -1.846 -6.914 -27.325 1.00 55.21 O ATOM 870 CB ASN A 58 -4.157 -5.479 -25.390 1.00 53.43 C ATOM 871 CG ASN A 58 -4.874 -4.142 -25.181 1.00 52.31 C ATOM 872 OD1 ASN A 58 -5.709 -3.720 -25.983 1.00 34.33 O ATOM 873 ND2 ASN A 58 -4.565 -3.458 -24.090 1.00 75.50 N ATOM 0 H ASN A 58 -6.050 -6.203 -26.862 1.00 14.21 H new ATOM 0 HA ASN A 58 -3.528 -5.031 -27.405 1.00 10.33 H new ATOM 0 HB2 ASN A 58 -4.721 -6.263 -24.885 1.00 53.43 H new ATOM 0 HB3 ASN A 58 -3.179 -5.432 -24.911 1.00 53.43 H new ATOM 0 HD21 ASN A 58 -5.021 -2.565 -23.902 1.00 75.50 H new ATOM 0 HD22 ASN A 58 -3.871 -3.824 -23.438 1.00 75.50 H new ATOM 880 N LEU A 59 -3.548 -8.301 -26.753 1.00 51.54 N ATOM 881 CA LEU A 59 -2.775 -9.556 -26.887 1.00 72.45 C ATOM 882 C LEU A 59 -2.482 -9.871 -28.374 1.00 74.54 C ATOM 883 O LEU A 59 -1.406 -10.358 -28.702 1.00 20.40 O ATOM 884 CB LEU A 59 -3.525 -10.741 -26.225 1.00 75.02 C ATOM 885 CG LEU A 59 -2.766 -12.121 -26.242 1.00 10.04 C ATOM 886 CD1 LEU A 59 -1.437 -12.065 -25.448 1.00 41.40 C ATOM 887 CD2 LEU A 59 -3.670 -13.262 -25.742 1.00 12.41 C ATOM 0 H LEU A 59 -4.516 -8.442 -26.463 1.00 51.54 H new ATOM 0 HA LEU A 59 -1.825 -9.417 -26.371 1.00 72.45 H new ATOM 0 HB2 LEU A 59 -3.741 -10.478 -25.189 1.00 75.02 H new ATOM 0 HB3 LEU A 59 -4.484 -10.868 -26.728 1.00 75.02 H new ATOM 0 HG LEU A 59 -2.507 -12.330 -27.280 1.00 10.04 H new ATOM 0 HD11 LEU A 59 -0.948 -13.039 -25.487 1.00 41.40 H new ATOM 0 HD12 LEU A 59 -0.782 -11.312 -25.887 1.00 41.40 H new ATOM 0 HD13 LEU A 59 -1.644 -11.805 -24.410 1.00 41.40 H new ATOM 0 HD21 LEU A 59 -3.117 -14.201 -25.766 1.00 12.41 H new ATOM 0 HD22 LEU A 59 -3.988 -13.054 -24.720 1.00 12.41 H new ATOM 0 HD23 LEU A 59 -4.546 -13.340 -26.385 1.00 12.41 H new ATOM 899 N LEU A 60 -3.450 -9.552 -29.249 1.00 24.11 N ATOM 900 CA LEU A 60 -3.396 -9.883 -30.684 1.00 14.31 C ATOM 901 C LEU A 60 -2.359 -9.020 -31.427 1.00 21.21 C ATOM 902 O LEU A 60 -1.765 -9.472 -32.399 1.00 74.43 O ATOM 903 CB LEU A 60 -4.813 -9.763 -31.331 1.00 4.15 C ATOM 904 CG LEU A 60 -5.846 -10.879 -30.950 1.00 2.13 C ATOM 905 CD1 LEU A 60 -7.231 -10.585 -31.564 1.00 2.12 C ATOM 906 CD2 LEU A 60 -5.328 -12.277 -31.354 1.00 64.44 C ATOM 0 H LEU A 60 -4.298 -9.054 -28.979 1.00 24.11 H new ATOM 0 HA LEU A 60 -3.071 -10.919 -30.777 1.00 14.31 H new ATOM 0 HB2 LEU A 60 -5.235 -8.797 -31.054 1.00 4.15 H new ATOM 0 HB3 LEU A 60 -4.696 -9.761 -32.415 1.00 4.15 H new ATOM 0 HG LEU A 60 -5.962 -10.876 -29.866 1.00 2.13 H new ATOM 0 HD11 LEU A 60 -7.928 -11.375 -31.284 1.00 2.12 H new ATOM 0 HD12 LEU A 60 -7.598 -9.628 -31.192 1.00 2.12 H new ATOM 0 HD13 LEU A 60 -7.146 -10.544 -32.650 1.00 2.12 H new ATOM 0 HD21 LEU A 60 -6.064 -13.032 -31.078 1.00 64.44 H new ATOM 0 HD22 LEU A 60 -5.164 -12.307 -32.431 1.00 64.44 H new ATOM 0 HD23 LEU A 60 -4.389 -12.480 -30.838 1.00 64.44 H new ATOM 918 N ARG A 61 -2.181 -7.767 -30.979 1.00 52.45 N ATOM 919 CA ARG A 61 -1.105 -6.882 -31.479 1.00 40.23 C ATOM 920 C ARG A 61 0.241 -7.255 -30.815 1.00 73.15 C ATOM 921 O ARG A 61 1.298 -7.136 -31.439 1.00 50.25 O ATOM 922 CB ARG A 61 -1.436 -5.367 -31.280 1.00 23.25 C ATOM 923 CG ARG A 61 -2.371 -4.738 -32.354 1.00 33.05 C ATOM 924 CD ARG A 61 -3.758 -5.405 -32.419 1.00 42.33 C ATOM 925 NE ARG A 61 -4.684 -4.726 -33.350 1.00 13.51 N ATOM 926 CZ ARG A 61 -5.876 -4.204 -33.018 1.00 54.04 C ATOM 927 NH1 ARG A 61 -6.323 -4.263 -31.768 1.00 62.13 N ATOM 928 NH2 ARG A 61 -6.621 -3.630 -33.947 1.00 0.44 N ATOM 0 H ARG A 61 -2.771 -7.337 -30.266 1.00 52.45 H new ATOM 0 HA ARG A 61 -1.023 -7.038 -32.555 1.00 40.23 H new ATOM 0 HB2 ARG A 61 -1.899 -5.240 -30.301 1.00 23.25 H new ATOM 0 HB3 ARG A 61 -0.501 -4.808 -31.265 1.00 23.25 H new ATOM 0 HG2 ARG A 61 -2.496 -3.676 -32.141 1.00 33.05 H new ATOM 0 HG3 ARG A 61 -1.893 -4.813 -33.331 1.00 33.05 H new ATOM 0 HD2 ARG A 61 -3.641 -6.444 -32.726 1.00 42.33 H new ATOM 0 HD3 ARG A 61 -4.197 -5.415 -31.421 1.00 42.33 H new ATOM 0 HE ARG A 61 -4.394 -4.648 -34.325 1.00 13.51 H new ATOM 0 HH11 ARG A 61 -5.759 -4.709 -31.045 1.00 62.13 H new ATOM 0 HH12 ARG A 61 -7.230 -3.862 -31.531 1.00 62.13 H new ATOM 0 HH21 ARG A 61 -6.290 -3.585 -34.911 1.00 0.44 H new ATOM 0 HH22 ARG A 61 -7.527 -3.232 -33.700 1.00 0.44 H new ATOM 942 N HIS A 62 0.179 -7.733 -29.552 1.00 25.13 N ATOM 943 CA HIS A 62 1.365 -8.088 -28.738 1.00 54.13 C ATOM 944 C HIS A 62 2.133 -9.283 -29.339 1.00 41.33 C ATOM 945 O HIS A 62 3.362 -9.276 -29.395 1.00 5.03 O ATOM 946 CB HIS A 62 0.896 -8.412 -27.295 1.00 1.01 C ATOM 947 CG HIS A 62 1.973 -8.765 -26.317 1.00 44.13 C ATOM 948 ND1 HIS A 62 2.615 -7.829 -25.548 1.00 73.10 N ATOM 949 CD2 HIS A 62 2.477 -9.961 -25.958 1.00 55.02 C ATOM 950 CE1 HIS A 62 3.462 -8.456 -24.758 1.00 54.11 C ATOM 951 NE2 HIS A 62 3.415 -9.773 -24.968 1.00 21.34 N ATOM 0 H HIS A 62 -0.704 -7.885 -29.064 1.00 25.13 H new ATOM 0 HA HIS A 62 2.053 -7.242 -28.728 1.00 54.13 H new ATOM 0 HB2 HIS A 62 0.351 -7.550 -26.909 1.00 1.01 H new ATOM 0 HB3 HIS A 62 0.190 -9.241 -27.342 1.00 1.01 H new ATOM 0 HD2 HIS A 62 2.191 -10.914 -26.379 1.00 55.02 H new ATOM 0 HE1 HIS A 62 4.106 -7.971 -24.039 1.00 54.11 H new ATOM 0 HE2 HIS A 62 3.961 -10.492 -24.493 1.00 21.34 H new ATOM 959 N ILE A 63 1.375 -10.302 -29.768 1.00 12.20 N ATOM 960 CA ILE A 63 1.923 -11.550 -30.346 1.00 5.22 C ATOM 961 C ILE A 63 2.623 -11.320 -31.705 1.00 71.02 C ATOM 962 O ILE A 63 3.471 -12.123 -32.109 1.00 41.22 O ATOM 963 CB ILE A 63 0.840 -12.684 -30.450 1.00 43.20 C ATOM 964 CG1 ILE A 63 -0.368 -12.234 -31.337 1.00 65.23 C ATOM 965 CG2 ILE A 63 0.373 -13.113 -29.034 1.00 12.40 C ATOM 966 CD1 ILE A 63 -1.512 -13.240 -31.448 1.00 23.42 C ATOM 0 H ILE A 63 0.356 -10.289 -29.726 1.00 12.20 H new ATOM 0 HA ILE A 63 2.687 -11.890 -29.647 1.00 5.22 H new ATOM 0 HB ILE A 63 1.293 -13.548 -30.936 1.00 43.20 H new ATOM 0 HG12 ILE A 63 -0.765 -11.302 -30.935 1.00 65.23 H new ATOM 0 HG13 ILE A 63 0.001 -12.017 -32.340 1.00 65.23 H new ATOM 0 HG21 ILE A 63 -0.377 -13.899 -29.121 1.00 12.40 H new ATOM 0 HG22 ILE A 63 1.226 -13.486 -28.467 1.00 12.40 H new ATOM 0 HG23 ILE A 63 -0.058 -12.255 -28.518 1.00 12.40 H new ATOM 0 HD11 ILE A 63 -2.297 -12.830 -32.084 1.00 23.42 H new ATOM 0 HD12 ILE A 63 -1.140 -14.168 -31.883 1.00 23.42 H new ATOM 0 HD13 ILE A 63 -1.917 -13.441 -30.456 1.00 23.42 H new ATOM 978 N LYS A 64 2.225 -10.244 -32.411 1.00 34.30 N ATOM 979 CA LYS A 64 2.863 -9.808 -33.671 1.00 62.55 C ATOM 980 C LYS A 64 4.346 -9.424 -33.431 1.00 45.13 C ATOM 981 O LYS A 64 5.200 -9.655 -34.288 1.00 42.41 O ATOM 982 CB LYS A 64 2.070 -8.613 -34.261 1.00 33.51 C ATOM 983 CG LYS A 64 0.571 -8.917 -34.538 1.00 30.21 C ATOM 984 CD LYS A 64 -0.239 -7.671 -34.987 1.00 55.14 C ATOM 985 CE LYS A 64 0.223 -7.101 -36.338 1.00 3.35 C ATOM 986 NZ LYS A 64 -0.033 -8.058 -37.443 1.00 73.13 N ATOM 0 H LYS A 64 1.448 -9.649 -32.123 1.00 34.30 H new ATOM 0 HA LYS A 64 2.848 -10.632 -34.385 1.00 62.55 H new ATOM 0 HB2 LYS A 64 2.137 -7.771 -33.572 1.00 33.51 H new ATOM 0 HB3 LYS A 64 2.544 -8.301 -35.192 1.00 33.51 H new ATOM 0 HG2 LYS A 64 0.500 -9.684 -35.309 1.00 30.21 H new ATOM 0 HG3 LYS A 64 0.119 -9.329 -33.636 1.00 30.21 H new ATOM 0 HD2 LYS A 64 -1.294 -7.937 -35.054 1.00 55.14 H new ATOM 0 HD3 LYS A 64 -0.153 -6.896 -34.225 1.00 55.14 H new ATOM 0 HE2 LYS A 64 -0.298 -6.164 -36.537 1.00 3.35 H new ATOM 0 HE3 LYS A 64 1.287 -6.870 -36.293 1.00 3.35 H new ATOM 0 HZ1 LYS A 64 0.195 -7.607 -38.352 1.00 73.13 H new ATOM 0 HZ2 LYS A 64 0.562 -8.902 -37.316 1.00 73.13 H new ATOM 0 HZ3 LYS A 64 -1.035 -8.337 -37.436 1.00 73.13 H new ATOM 1000 N LEU A 65 4.641 -8.869 -32.231 1.00 34.30 N ATOM 1001 CA LEU A 65 6.019 -8.498 -31.829 1.00 23.24 C ATOM 1002 C LEU A 65 6.905 -9.750 -31.647 1.00 24.04 C ATOM 1003 O LEU A 65 8.131 -9.671 -31.813 1.00 23.45 O ATOM 1004 CB LEU A 65 6.038 -7.638 -30.533 1.00 60.41 C ATOM 1005 CG LEU A 65 5.636 -6.128 -30.673 1.00 74.32 C ATOM 1006 CD1 LEU A 65 4.155 -5.935 -31.066 1.00 42.11 C ATOM 1007 CD2 LEU A 65 5.984 -5.370 -29.380 1.00 35.14 C ATOM 0 H LEU A 65 3.938 -8.667 -31.520 1.00 34.30 H new ATOM 0 HA LEU A 65 6.428 -7.893 -32.638 1.00 23.24 H new ATOM 0 HB2 LEU A 65 5.367 -8.101 -29.809 1.00 60.41 H new ATOM 0 HB3 LEU A 65 7.042 -7.683 -30.111 1.00 60.41 H new ATOM 0 HG LEU A 65 6.216 -5.708 -31.495 1.00 74.32 H new ATOM 0 HD11 LEU A 65 3.936 -4.870 -31.148 1.00 42.11 H new ATOM 0 HD12 LEU A 65 3.967 -6.419 -32.024 1.00 42.11 H new ATOM 0 HD13 LEU A 65 3.515 -6.379 -30.304 1.00 42.11 H new ATOM 0 HD21 LEU A 65 5.702 -4.322 -29.485 1.00 35.14 H new ATOM 0 HD22 LEU A 65 5.441 -5.810 -28.543 1.00 35.14 H new ATOM 0 HD23 LEU A 65 7.056 -5.440 -29.194 1.00 35.14 H new ATOM 1019 N HIS A 66 6.278 -10.901 -31.317 1.00 64.23 N ATOM 1020 CA HIS A 66 6.978 -12.197 -31.180 1.00 60.52 C ATOM 1021 C HIS A 66 7.525 -12.677 -32.540 1.00 65.33 C ATOM 1022 O HIS A 66 8.551 -13.358 -32.594 1.00 2.34 O ATOM 1023 CB HIS A 66 6.043 -13.280 -30.569 1.00 4.21 C ATOM 1024 CG HIS A 66 5.666 -13.050 -29.126 1.00 50.21 C ATOM 1025 ND1 HIS A 66 6.076 -13.858 -28.093 1.00 23.23 N ATOM 1026 CD2 HIS A 66 4.896 -12.094 -28.567 1.00 3.23 C ATOM 1027 CE1 HIS A 66 5.555 -13.374 -26.964 1.00 52.21 C ATOM 1028 NE2 HIS A 66 4.825 -12.307 -27.200 1.00 75.22 N ATOM 0 H HIS A 66 5.275 -10.957 -31.139 1.00 64.23 H new ATOM 0 HA HIS A 66 7.817 -12.044 -30.502 1.00 60.52 H new ATOM 0 HB2 HIS A 66 5.131 -13.331 -31.164 1.00 4.21 H new ATOM 0 HB3 HIS A 66 6.532 -14.251 -30.652 1.00 4.21 H new ATOM 0 HD2 HIS A 66 4.411 -11.290 -29.101 1.00 3.23 H new ATOM 0 HE1 HIS A 66 5.712 -13.803 -25.985 1.00 52.21 H new ATOM 0 HE2 HIS A 66 4.312 -11.750 -26.517 1.00 75.22 H new