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 168:sc= -8.07! USER MOD Set 1.2: A 47 ASN : amide:sc= 0 K(o=-16,f=-17) USER MOD Set 1.3: A 49 CYS SG : rot -79:sc= -1.54! USER MOD Set 1.4: A 62 HIS : no HE2:sc= -2.67! C(o=-16!,f=-21!) USER MOD Set 1.5: A 66 HIS : no HD1:sc= -3.31! C(o=-16!,f=-21!) USER MOD Set 2.1: A 45 HIS : no HD1:sc= 0 X(o=0,f=0.034) USER MOD Set 2.2: A 52 SER OG : rot 180:sc= 0 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 -13:sc= 0.396 USER MOD Single : A 48 GLN : amide:sc= -0.482 X(o=-0.48,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.111 K(o=-0.11,f=-0.65) USER MOD Single : A 56 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0235) USER MOD Single : A 58 ASN : amide:sc= -0.509 K(o=-0.51,f=-3.4!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -20.600 -21.713 -5.040 1.00 44.13 N ATOM 435 CA VAL A 30 -19.737 -20.546 -4.725 1.00 11.24 C ATOM 436 C VAL A 30 -18.592 -20.365 -5.753 1.00 71.32 C ATOM 437 O VAL A 30 -18.182 -19.238 -6.025 1.00 34.23 O ATOM 438 CB VAL A 30 -19.162 -20.605 -3.251 1.00 32.41 C ATOM 439 CG1 VAL A 30 -20.302 -20.579 -2.200 1.00 65.32 C ATOM 440 CG2 VAL A 30 -18.256 -21.832 -3.042 1.00 74.42 C ATOM 0 HA VAL A 30 -20.383 -19.671 -4.794 1.00 11.24 H new ATOM 0 HB VAL A 30 -18.550 -19.714 -3.110 1.00 32.41 H new ATOM 0 HG11 VAL A 30 -19.874 -20.621 -1.198 1.00 65.32 H new ATOM 0 HG12 VAL A 30 -20.878 -19.660 -2.311 1.00 65.32 H new ATOM 0 HG13 VAL A 30 -20.956 -21.438 -2.351 1.00 65.32 H new ATOM 0 HG21 VAL A 30 -17.881 -21.837 -2.019 1.00 74.42 H new ATOM 0 HG22 VAL A 30 -18.828 -22.742 -3.223 1.00 74.42 H new ATOM 0 HG23 VAL A 30 -17.417 -21.787 -3.736 1.00 74.42 H new ATOM 450 N LEU A 31 -18.127 -21.489 -6.346 1.00 1.31 N ATOM 451 CA LEU A 31 -17.084 -21.486 -7.399 1.00 12.23 C ATOM 452 C LEU A 31 -17.611 -20.819 -8.691 1.00 44.35 C ATOM 453 O LEU A 31 -16.964 -19.932 -9.253 1.00 3.41 O ATOM 454 CB LEU A 31 -16.585 -22.932 -7.731 1.00 32.20 C ATOM 455 CG LEU A 31 -15.777 -23.689 -6.621 1.00 74.11 C ATOM 456 CD1 LEU A 31 -16.680 -24.195 -5.479 1.00 4.22 C ATOM 457 CD2 LEU A 31 -14.969 -24.853 -7.233 1.00 10.41 C ATOM 0 H LEU A 31 -18.463 -22.422 -6.109 1.00 1.31 H new ATOM 0 HA LEU A 31 -16.243 -20.913 -7.008 1.00 12.23 H new ATOM 0 HB2 LEU A 31 -17.454 -23.538 -7.987 1.00 32.20 H new ATOM 0 HB3 LEU A 31 -15.961 -22.877 -8.623 1.00 32.20 H new ATOM 0 HG LEU A 31 -15.084 -22.970 -6.185 1.00 74.11 H new ATOM 0 HD11 LEU A 31 -16.072 -24.712 -4.736 1.00 4.22 H new ATOM 0 HD12 LEU A 31 -17.183 -23.349 -5.011 1.00 4.22 H new ATOM 0 HD13 LEU A 31 -17.424 -24.882 -5.881 1.00 4.22 H new ATOM 0 HD21 LEU A 31 -14.416 -25.365 -6.446 1.00 10.41 H new ATOM 0 HD22 LEU A 31 -15.650 -25.555 -7.714 1.00 10.41 H new ATOM 0 HD23 LEU A 31 -14.270 -24.462 -7.972 1.00 10.41 H new ATOM 469 N MET A 32 -18.816 -21.255 -9.115 1.00 53.12 N ATOM 470 CA MET A 32 -19.442 -20.839 -10.387 1.00 72.55 C ATOM 471 C MET A 32 -19.885 -19.371 -10.345 1.00 73.41 C ATOM 472 O MET A 32 -19.745 -18.653 -11.328 1.00 31.03 O ATOM 473 CB MET A 32 -20.651 -21.759 -10.732 1.00 12.21 C ATOM 474 CG MET A 32 -20.274 -23.229 -10.903 1.00 63.12 C ATOM 475 SD MET A 32 -21.647 -24.220 -11.527 1.00 31.52 S ATOM 476 CE MET A 32 -20.835 -25.780 -11.875 1.00 0.54 C ATOM 0 H MET A 32 -19.386 -21.910 -8.580 1.00 53.12 H new ATOM 0 HA MET A 32 -18.690 -20.939 -11.169 1.00 72.55 H new ATOM 0 HB2 MET A 32 -21.398 -21.674 -9.943 1.00 12.21 H new ATOM 0 HB3 MET A 32 -21.117 -21.403 -11.651 1.00 12.21 H new ATOM 0 HG2 MET A 32 -19.431 -23.308 -11.589 1.00 63.12 H new ATOM 0 HG3 MET A 32 -19.945 -23.631 -9.945 1.00 63.12 H new ATOM 0 HE1 MET A 32 -21.563 -26.490 -12.267 1.00 0.54 H new ATOM 0 HE2 MET A 32 -20.047 -25.624 -12.612 1.00 0.54 H new ATOM 0 HE3 MET A 32 -20.400 -26.176 -10.957 1.00 0.54 H new ATOM 486 N VAL A 33 -20.409 -18.943 -9.186 1.00 35.54 N ATOM 487 CA VAL A 33 -20.852 -17.552 -8.968 1.00 5.01 C ATOM 488 C VAL A 33 -19.637 -16.592 -8.917 1.00 14.11 C ATOM 489 O VAL A 33 -19.696 -15.467 -9.428 1.00 12.25 O ATOM 490 CB VAL A 33 -21.717 -17.434 -7.649 1.00 42.25 C ATOM 491 CG1 VAL A 33 -22.171 -15.980 -7.375 1.00 64.24 C ATOM 492 CG2 VAL A 33 -22.939 -18.380 -7.709 1.00 13.31 C ATOM 0 H VAL A 33 -20.538 -19.547 -8.374 1.00 35.54 H new ATOM 0 HA VAL A 33 -21.481 -17.262 -9.810 1.00 5.01 H new ATOM 0 HB VAL A 33 -21.077 -17.736 -6.820 1.00 42.25 H new ATOM 0 HG11 VAL A 33 -22.762 -15.950 -6.459 1.00 64.24 H new ATOM 0 HG12 VAL A 33 -21.295 -15.340 -7.263 1.00 64.24 H new ATOM 0 HG13 VAL A 33 -22.776 -15.625 -8.209 1.00 64.24 H new ATOM 0 HG21 VAL A 33 -23.520 -18.283 -6.792 1.00 13.31 H new ATOM 0 HG22 VAL A 33 -23.562 -18.115 -8.563 1.00 13.31 H new ATOM 0 HG23 VAL A 33 -22.597 -19.410 -7.814 1.00 13.31 H new ATOM 502 N HIS A 34 -18.522 -17.082 -8.322 1.00 70.14 N ATOM 503 CA HIS A 34 -17.258 -16.324 -8.198 1.00 2.15 C ATOM 504 C HIS A 34 -16.635 -16.116 -9.592 1.00 62.34 C ATOM 505 O HIS A 34 -16.179 -15.020 -9.932 1.00 31.21 O ATOM 506 CB HIS A 34 -16.267 -17.066 -7.249 1.00 73.21 C ATOM 507 CG HIS A 34 -15.020 -16.290 -6.901 1.00 42.54 C ATOM 508 ND1 HIS A 34 -14.943 -15.451 -5.809 1.00 51.34 N ATOM 509 CD2 HIS A 34 -13.801 -16.228 -7.493 1.00 54.22 C ATOM 510 CE1 HIS A 34 -13.743 -14.912 -5.747 1.00 71.03 C ATOM 511 NE2 HIS A 34 -13.032 -15.365 -6.756 1.00 12.04 N ATOM 0 H HIS A 34 -18.476 -18.016 -7.915 1.00 70.14 H new ATOM 0 HA HIS A 34 -17.470 -15.347 -7.763 1.00 2.15 H new ATOM 0 HB2 HIS A 34 -16.790 -17.318 -6.326 1.00 73.21 H new ATOM 0 HB3 HIS A 34 -15.974 -18.006 -7.716 1.00 73.21 H new ATOM 0 HD2 HIS A 34 -13.493 -16.760 -8.381 1.00 54.22 H new ATOM 0 HE1 HIS A 34 -13.401 -14.216 -4.995 1.00 71.03 H new ATOM 0 HE2 HIS A 34 -12.064 -15.115 -6.958 1.00 12.04 H new ATOM 520 N LYS A 35 -16.666 -17.186 -10.401 1.00 70.41 N ATOM 521 CA LYS A 35 -16.131 -17.195 -11.773 1.00 72.50 C ATOM 522 C LYS A 35 -16.970 -16.290 -12.702 1.00 73.42 C ATOM 523 O LYS A 35 -16.424 -15.515 -13.503 1.00 54.43 O ATOM 524 CB LYS A 35 -16.089 -18.659 -12.293 1.00 21.23 C ATOM 525 CG LYS A 35 -15.534 -18.831 -13.722 1.00 30.05 C ATOM 526 CD LYS A 35 -15.560 -20.304 -14.198 1.00 4.21 C ATOM 527 CE LYS A 35 -15.124 -20.458 -15.665 1.00 30.14 C ATOM 528 NZ LYS A 35 -15.112 -21.881 -16.104 1.00 53.11 N ATOM 0 H LYS A 35 -17.068 -18.080 -10.119 1.00 70.41 H new ATOM 0 HA LYS A 35 -15.118 -16.792 -11.768 1.00 72.50 H new ATOM 0 HB2 LYS A 35 -15.482 -19.253 -11.610 1.00 21.23 H new ATOM 0 HB3 LYS A 35 -17.099 -19.069 -12.260 1.00 21.23 H new ATOM 0 HG2 LYS A 35 -16.118 -18.220 -14.410 1.00 30.05 H new ATOM 0 HG3 LYS A 35 -14.510 -18.460 -13.757 1.00 30.05 H new ATOM 0 HD2 LYS A 35 -14.904 -20.899 -13.563 1.00 4.21 H new ATOM 0 HD3 LYS A 35 -16.567 -20.703 -14.078 1.00 4.21 H new ATOM 0 HE2 LYS A 35 -15.799 -19.889 -16.304 1.00 30.14 H new ATOM 0 HE3 LYS A 35 -14.129 -20.032 -15.793 1.00 30.14 H new ATOM 0 HZ1 LYS A 35 -14.812 -21.935 -17.098 1.00 53.11 H new ATOM 0 HZ2 LYS A 35 -14.449 -22.421 -15.513 1.00 53.11 H new ATOM 0 HZ3 LYS A 35 -16.067 -22.282 -16.008 1.00 53.11 H new ATOM 542 N ARG A 36 -18.299 -16.377 -12.543 1.00 2.03 N ATOM 543 CA ARG A 36 -19.290 -15.633 -13.352 1.00 34.34 C ATOM 544 C ARG A 36 -19.207 -14.128 -13.078 1.00 43.01 C ATOM 545 O ARG A 36 -19.291 -13.319 -14.016 1.00 51.01 O ATOM 546 CB ARG A 36 -20.718 -16.211 -13.059 1.00 65.34 C ATOM 547 CG ARG A 36 -21.929 -15.570 -13.824 1.00 61.25 C ATOM 548 CD ARG A 36 -22.510 -14.304 -13.156 1.00 23.04 C ATOM 549 NE ARG A 36 -23.747 -13.833 -13.791 1.00 62.14 N ATOM 550 CZ ARG A 36 -24.603 -12.960 -13.236 1.00 60.13 C ATOM 551 NH1 ARG A 36 -24.370 -12.437 -12.030 1.00 72.25 N ATOM 552 NH2 ARG A 36 -25.687 -12.614 -13.893 1.00 5.12 N ATOM 0 H ARG A 36 -18.728 -16.976 -11.837 1.00 2.03 H new ATOM 0 HA ARG A 36 -19.073 -15.762 -14.412 1.00 34.34 H new ATOM 0 HB2 ARG A 36 -20.703 -17.277 -13.286 1.00 65.34 H new ATOM 0 HB3 ARG A 36 -20.907 -16.116 -11.990 1.00 65.34 H new ATOM 0 HG2 ARG A 36 -21.611 -15.318 -14.836 1.00 61.25 H new ATOM 0 HG3 ARG A 36 -22.721 -16.314 -13.914 1.00 61.25 H new ATOM 0 HD2 ARG A 36 -22.705 -14.513 -12.104 1.00 23.04 H new ATOM 0 HD3 ARG A 36 -21.766 -13.508 -13.190 1.00 23.04 H new ATOM 0 HE ARG A 36 -23.972 -14.194 -14.718 1.00 62.14 H new ATOM 0 HH11 ARG A 36 -23.530 -12.699 -11.514 1.00 72.25 H new ATOM 0 HH12 ARG A 36 -25.032 -11.775 -11.625 1.00 72.25 H new ATOM 0 HH21 ARG A 36 -25.872 -13.008 -14.816 1.00 5.12 H new ATOM 0 HH22 ARG A 36 -26.344 -11.952 -13.480 1.00 5.12 H new ATOM 566 N SER A 37 -19.037 -13.754 -11.791 1.00 54.44 N ATOM 567 CA SER A 37 -18.981 -12.336 -11.372 1.00 70.24 C ATOM 568 C SER A 37 -17.727 -11.624 -11.932 1.00 71.30 C ATOM 569 O SER A 37 -17.705 -10.389 -12.047 1.00 43.21 O ATOM 570 CB SER A 37 -19.042 -12.226 -9.836 1.00 34.24 C ATOM 571 OG SER A 37 -17.989 -12.942 -9.227 1.00 3.41 O ATOM 0 H SER A 37 -18.936 -14.417 -11.022 1.00 54.44 H new ATOM 0 HA SER A 37 -19.851 -11.830 -11.789 1.00 70.24 H new ATOM 0 HB2 SER A 37 -18.989 -11.178 -9.542 1.00 34.24 H new ATOM 0 HB3 SER A 37 -19.998 -12.609 -9.480 1.00 34.24 H new ATOM 0 HG SER A 37 -17.566 -13.528 -9.889 1.00 3.41 H new ATOM 669 N PHE A 44 -6.095 -13.917 -20.654 1.00 12.32 N ATOM 670 CA PHE A 44 -5.288 -13.664 -21.856 1.00 13.53 C ATOM 671 C PHE A 44 -3.821 -13.395 -21.487 1.00 12.14 C ATOM 672 O PHE A 44 -3.454 -12.269 -21.156 1.00 53.21 O ATOM 673 CB PHE A 44 -5.880 -12.477 -22.670 1.00 52.45 C ATOM 674 CG PHE A 44 -7.268 -12.746 -23.226 1.00 45.31 C ATOM 675 CD1 PHE A 44 -7.428 -13.375 -24.458 1.00 74.12 C ATOM 676 CD2 PHE A 44 -8.406 -12.414 -22.501 1.00 23.05 C ATOM 677 CE1 PHE A 44 -8.680 -13.653 -24.949 1.00 31.23 C ATOM 678 CE2 PHE A 44 -9.659 -12.701 -22.989 1.00 53.05 C ATOM 679 CZ PHE A 44 -9.796 -13.325 -24.207 1.00 4.40 C ATOM 0 HA PHE A 44 -5.318 -14.557 -22.480 1.00 13.53 H new ATOM 0 HB2 PHE A 44 -5.919 -11.595 -22.031 1.00 52.45 H new ATOM 0 HB3 PHE A 44 -5.207 -12.243 -23.495 1.00 52.45 H new ATOM 0 HD1 PHE A 44 -6.556 -13.648 -25.035 1.00 74.12 H new ATOM 0 HD2 PHE A 44 -8.305 -11.925 -21.543 1.00 23.05 H new ATOM 0 HE1 PHE A 44 -8.791 -14.127 -25.913 1.00 31.23 H new ATOM 0 HE2 PHE A 44 -10.535 -12.437 -22.416 1.00 53.05 H new ATOM 0 HZ PHE A 44 -10.781 -13.559 -24.584 1.00 4.40 H new ATOM 689 N HIS A 45 -3.000 -14.455 -21.507 1.00 11.11 N ATOM 690 CA HIS A 45 -1.555 -14.370 -21.211 1.00 14.52 C ATOM 691 C HIS A 45 -0.769 -14.201 -22.512 1.00 14.14 C ATOM 692 O HIS A 45 -1.197 -14.694 -23.560 1.00 71.11 O ATOM 693 CB HIS A 45 -1.110 -15.647 -20.461 1.00 25.13 C ATOM 694 CG HIS A 45 -1.821 -15.851 -19.138 1.00 43.12 C ATOM 695 ND1 HIS A 45 -2.397 -17.051 -18.762 1.00 50.03 N ATOM 696 CD2 HIS A 45 -2.048 -14.997 -18.106 1.00 32.55 C ATOM 697 CE1 HIS A 45 -2.944 -16.922 -17.570 1.00 11.25 C ATOM 698 NE2 HIS A 45 -2.747 -15.690 -17.154 1.00 23.34 N ATOM 0 H HIS A 45 -3.316 -15.399 -21.729 1.00 11.11 H new ATOM 0 HA HIS A 45 -1.358 -13.505 -20.578 1.00 14.52 H new ATOM 0 HB2 HIS A 45 -1.289 -16.513 -21.098 1.00 25.13 H new ATOM 0 HB3 HIS A 45 -0.036 -15.598 -20.283 1.00 25.13 H new ATOM 0 HD2 HIS A 45 -1.736 -13.965 -18.047 1.00 32.55 H new ATOM 0 HE1 HIS A 45 -3.465 -17.696 -17.027 1.00 11.25 H new ATOM 0 HE2 HIS A 45 -3.065 -15.310 -16.262 1.00 23.34 H new ATOM 707 N CYS A 46 0.374 -13.504 -22.431 1.00 62.03 N ATOM 708 CA CYS A 46 1.241 -13.216 -23.593 1.00 11.31 C ATOM 709 C CYS A 46 1.878 -14.518 -24.170 1.00 32.10 C ATOM 710 O CYS A 46 1.233 -15.212 -24.967 1.00 64.32 O ATOM 711 CB CYS A 46 2.311 -12.186 -23.172 1.00 5.41 C ATOM 712 SG CYS A 46 3.696 -11.978 -24.328 1.00 25.41 S ATOM 0 H CYS A 46 0.728 -13.120 -21.555 1.00 62.03 H new ATOM 0 HA CYS A 46 0.640 -12.793 -24.398 1.00 11.31 H new ATOM 0 HB2 CYS A 46 1.826 -11.219 -23.036 1.00 5.41 H new ATOM 0 HB3 CYS A 46 2.712 -12.481 -22.202 1.00 5.41 H new ATOM 0 HG CYS A 46 4.379 -10.922 -24.001 1.00 25.41 H new ATOM 717 N ASN A 47 3.134 -14.844 -23.756 1.00 41.44 N ATOM 718 CA ASN A 47 3.873 -16.052 -24.169 1.00 32.32 C ATOM 719 C ASN A 47 4.878 -16.420 -23.053 1.00 20.23 C ATOM 720 O ASN A 47 4.648 -17.343 -22.270 1.00 35.52 O ATOM 721 CB ASN A 47 4.616 -15.878 -25.546 1.00 72.24 C ATOM 722 CG ASN A 47 3.691 -15.821 -26.763 1.00 31.31 C ATOM 723 OD1 ASN A 47 3.307 -14.744 -27.230 1.00 62.20 O ATOM 724 ND2 ASN A 47 3.280 -16.979 -27.257 1.00 12.30 N ATOM 0 H ASN A 47 3.664 -14.256 -23.113 1.00 41.44 H new ATOM 0 HA ASN A 47 3.151 -16.856 -24.317 1.00 32.32 H new ATOM 0 HB2 ASN A 47 5.208 -14.963 -25.512 1.00 72.24 H new ATOM 0 HB3 ASN A 47 5.314 -16.705 -25.675 1.00 72.24 H new ATOM 0 HD21 ASN A 47 2.630 -16.996 -28.043 1.00 12.30 H new ATOM 0 HD22 ASN A 47 3.613 -17.854 -26.852 1.00 12.30 H new ATOM 731 N GLN A 48 5.979 -15.653 -22.968 1.00 54.44 N ATOM 732 CA GLN A 48 7.079 -15.893 -21.999 1.00 31.11 C ATOM 733 C GLN A 48 7.513 -14.574 -21.335 1.00 40.34 C ATOM 734 O GLN A 48 8.701 -14.228 -21.305 1.00 43.13 O ATOM 735 CB GLN A 48 8.290 -16.582 -22.704 1.00 21.20 C ATOM 736 CG GLN A 48 8.008 -18.000 -23.248 1.00 23.24 C ATOM 737 CD GLN A 48 9.229 -18.703 -23.844 1.00 21.13 C ATOM 738 OE1 GLN A 48 9.354 -19.929 -23.787 1.00 61.23 O ATOM 739 NE2 GLN A 48 10.128 -17.943 -24.443 1.00 71.42 N ATOM 0 H GLN A 48 6.138 -14.844 -23.569 1.00 54.44 H new ATOM 0 HA GLN A 48 6.712 -16.562 -21.220 1.00 31.11 H new ATOM 0 HB2 GLN A 48 8.617 -15.951 -23.530 1.00 21.20 H new ATOM 0 HB3 GLN A 48 9.118 -16.638 -21.998 1.00 21.20 H new ATOM 0 HG2 GLN A 48 7.609 -18.613 -22.440 1.00 23.24 H new ATOM 0 HG3 GLN A 48 7.233 -17.935 -24.011 1.00 23.24 H new ATOM 0 HE21 GLN A 48 10.000 -16.932 -24.476 1.00 71.42 H new ATOM 0 HE22 GLN A 48 10.950 -18.368 -24.873 1.00 71.42 H new ATOM 748 N CYS A 49 6.526 -13.840 -20.798 1.00 63.53 N ATOM 749 CA CYS A 49 6.748 -12.526 -20.147 1.00 63.34 C ATOM 750 C CYS A 49 5.645 -12.256 -19.101 1.00 45.22 C ATOM 751 O CYS A 49 4.812 -13.130 -18.821 1.00 45.54 O ATOM 752 CB CYS A 49 6.753 -11.409 -21.216 1.00 71.53 C ATOM 753 SG CYS A 49 5.132 -11.094 -21.981 1.00 23.35 S ATOM 0 H CYS A 49 5.550 -14.135 -20.799 1.00 63.53 H new ATOM 0 HA CYS A 49 7.713 -12.539 -19.640 1.00 63.34 H new ATOM 0 HB2 CYS A 49 7.111 -10.487 -20.759 1.00 71.53 H new ATOM 0 HB3 CYS A 49 7.465 -11.674 -21.998 1.00 71.53 H new ATOM 0 HG CYS A 49 4.898 -11.995 -22.888 1.00 23.35 H new ATOM 758 N GLY A 50 5.613 -11.011 -18.566 1.00 64.13 N ATOM 759 CA GLY A 50 4.682 -10.632 -17.495 1.00 23.33 C ATOM 760 C GLY A 50 3.438 -9.915 -18.001 1.00 63.23 C ATOM 761 O GLY A 50 2.634 -9.432 -17.205 1.00 0.11 O ATOM 0 H GLY A 50 6.228 -10.255 -18.866 1.00 64.13 H new ATOM 0 HA2 GLY A 50 4.380 -11.528 -16.952 1.00 23.33 H new ATOM 0 HA3 GLY A 50 5.200 -9.988 -16.785 1.00 23.33 H new ATOM 765 N ALA A 51 3.290 -9.818 -19.329 1.00 74.12 N ATOM 766 CA ALA A 51 2.138 -9.150 -19.943 1.00 32.44 C ATOM 767 C ALA A 51 0.896 -10.055 -19.889 1.00 60.11 C ATOM 768 O ALA A 51 0.926 -11.197 -20.364 1.00 35.14 O ATOM 769 CB ALA A 51 2.457 -8.752 -21.384 1.00 62.54 C ATOM 0 H ALA A 51 3.958 -10.196 -20.000 1.00 74.12 H new ATOM 0 HA ALA A 51 1.922 -8.243 -19.378 1.00 32.44 H new ATOM 0 HB1 ALA A 51 1.591 -8.258 -21.825 1.00 62.54 H new ATOM 0 HB2 ALA A 51 3.308 -8.071 -21.393 1.00 62.54 H new ATOM 0 HB3 ALA A 51 2.699 -9.643 -21.963 1.00 62.54 H new ATOM 775 N SER A 52 -0.170 -9.530 -19.281 1.00 21.32 N ATOM 776 CA SER A 52 -1.470 -10.199 -19.181 1.00 1.50 C ATOM 777 C SER A 52 -2.572 -9.158 -19.446 1.00 0.22 C ATOM 778 O SER A 52 -2.607 -8.083 -18.835 1.00 1.21 O ATOM 779 CB SER A 52 -1.617 -10.849 -17.782 1.00 72.35 C ATOM 780 OG SER A 52 -0.648 -11.874 -17.600 1.00 24.35 O ATOM 0 H SER A 52 -0.154 -8.612 -18.836 1.00 21.32 H new ATOM 0 HA SER A 52 -1.555 -10.995 -19.920 1.00 1.50 H new ATOM 0 HB2 SER A 52 -1.500 -10.090 -17.009 1.00 72.35 H new ATOM 0 HB3 SER A 52 -2.619 -11.265 -17.672 1.00 72.35 H new ATOM 0 HG SER A 52 -0.755 -12.272 -16.711 1.00 24.35 H new ATOM 786 N PHE A 53 -3.463 -9.493 -20.389 1.00 53.45 N ATOM 787 CA PHE A 53 -4.530 -8.606 -20.873 1.00 31.35 C ATOM 788 C PHE A 53 -5.898 -9.232 -20.592 1.00 5.52 C ATOM 789 O PHE A 53 -5.998 -10.335 -20.047 1.00 63.52 O ATOM 790 CB PHE A 53 -4.342 -8.343 -22.393 1.00 23.43 C ATOM 791 CG PHE A 53 -2.963 -7.789 -22.744 1.00 11.32 C ATOM 792 CD1 PHE A 53 -2.676 -6.424 -22.614 1.00 62.11 C ATOM 793 CD2 PHE A 53 -1.952 -8.630 -23.203 1.00 51.41 C ATOM 794 CE1 PHE A 53 -1.419 -5.930 -22.937 1.00 31.21 C ATOM 795 CE2 PHE A 53 -0.702 -8.132 -23.525 1.00 74.01 C ATOM 796 CZ PHE A 53 -0.437 -6.785 -23.391 1.00 72.12 C ATOM 0 H PHE A 53 -3.462 -10.405 -20.845 1.00 53.45 H new ATOM 0 HA PHE A 53 -4.477 -7.653 -20.347 1.00 31.35 H new ATOM 0 HB2 PHE A 53 -4.502 -9.273 -22.938 1.00 23.43 H new ATOM 0 HB3 PHE A 53 -5.105 -7.641 -22.730 1.00 23.43 H new ATOM 0 HD1 PHE A 53 -3.440 -5.749 -22.259 1.00 62.11 H new ATOM 0 HD2 PHE A 53 -2.147 -9.687 -23.309 1.00 51.41 H new ATOM 0 HE1 PHE A 53 -1.210 -4.875 -22.833 1.00 31.21 H new ATOM 0 HE2 PHE A 53 0.068 -8.800 -23.882 1.00 74.01 H new ATOM 0 HZ PHE A 53 0.540 -6.400 -23.642 1.00 72.12 H new ATOM 806 N THR A 54 -6.952 -8.492 -20.941 1.00 72.01 N ATOM 807 CA THR A 54 -8.348 -8.964 -20.853 1.00 25.41 C ATOM 808 C THR A 54 -9.070 -8.693 -22.185 1.00 33.24 C ATOM 809 O THR A 54 -10.100 -9.302 -22.472 1.00 54.34 O ATOM 810 CB THR A 54 -9.099 -8.295 -19.646 1.00 60.11 C ATOM 811 OG1 THR A 54 -10.428 -8.833 -19.498 1.00 51.11 O ATOM 812 CG2 THR A 54 -9.169 -6.765 -19.780 1.00 11.10 C ATOM 0 H THR A 54 -6.867 -7.540 -21.296 1.00 72.01 H new ATOM 0 HA THR A 54 -8.346 -10.039 -20.670 1.00 25.41 H new ATOM 0 HB THR A 54 -8.518 -8.528 -18.753 1.00 60.11 H new ATOM 0 HG1 THR A 54 -10.873 -8.401 -18.739 1.00 51.11 H new ATOM 0 HG21 THR A 54 -9.697 -6.348 -18.922 1.00 11.10 H new ATOM 0 HG22 THR A 54 -8.159 -6.356 -19.818 1.00 11.10 H new ATOM 0 HG23 THR A 54 -9.700 -6.504 -20.695 1.00 11.10 H new ATOM 820 N GLN A 55 -8.512 -7.784 -22.995 1.00 11.33 N ATOM 821 CA GLN A 55 -9.063 -7.417 -24.311 1.00 22.24 C ATOM 822 C GLN A 55 -8.298 -8.166 -25.408 1.00 45.11 C ATOM 823 O GLN A 55 -7.093 -8.440 -25.260 1.00 24.41 O ATOM 824 CB GLN A 55 -8.959 -5.884 -24.523 1.00 44.45 C ATOM 825 CG GLN A 55 -9.571 -5.027 -23.392 1.00 71.14 C ATOM 826 CD GLN A 55 -11.053 -5.294 -23.098 1.00 71.41 C ATOM 827 OE1 GLN A 55 -11.487 -5.218 -21.945 1.00 12.42 O ATOM 828 NE2 GLN A 55 -11.858 -5.517 -24.124 1.00 14.53 N ATOM 0 H GLN A 55 -7.659 -7.278 -22.756 1.00 11.33 H new ATOM 0 HA GLN A 55 -10.115 -7.697 -24.357 1.00 22.24 H new ATOM 0 HB2 GLN A 55 -7.908 -5.618 -24.632 1.00 44.45 H new ATOM 0 HB3 GLN A 55 -9.452 -5.627 -25.461 1.00 44.45 H new ATOM 0 HG2 GLN A 55 -9.000 -5.197 -22.479 1.00 71.14 H new ATOM 0 HG3 GLN A 55 -9.452 -3.975 -23.651 1.00 71.14 H new ATOM 0 HE21 GLN A 55 -11.477 -5.576 -25.068 1.00 14.53 H new ATOM 0 HE22 GLN A 55 -12.860 -5.630 -23.971 1.00 14.53 H new ATOM 837 N LYS A 56 -9.006 -8.454 -26.522 1.00 21.55 N ATOM 838 CA LYS A 56 -8.468 -9.230 -27.663 1.00 4.32 C ATOM 839 C LYS A 56 -7.326 -8.468 -28.329 1.00 21.22 C ATOM 840 O LYS A 56 -6.198 -8.938 -28.315 1.00 10.04 O ATOM 841 CB LYS A 56 -9.582 -9.532 -28.706 1.00 12.23 C ATOM 842 CG LYS A 56 -10.858 -10.178 -28.131 1.00 23.31 C ATOM 843 CD LYS A 56 -10.612 -11.550 -27.455 1.00 64.53 C ATOM 844 CE LYS A 56 -11.885 -12.119 -26.796 1.00 2.21 C ATOM 845 NZ LYS A 56 -13.008 -12.291 -27.749 1.00 61.11 N ATOM 0 H LYS A 56 -9.971 -8.154 -26.656 1.00 21.55 H new ATOM 0 HA LYS A 56 -8.090 -10.177 -27.279 1.00 4.32 H new ATOM 0 HB2 LYS A 56 -9.856 -8.601 -29.201 1.00 12.23 H new ATOM 0 HB3 LYS A 56 -9.173 -10.192 -29.471 1.00 12.23 H new ATOM 0 HG2 LYS A 56 -11.302 -9.499 -27.403 1.00 23.31 H new ATOM 0 HG3 LYS A 56 -11.584 -10.304 -28.934 1.00 23.31 H new ATOM 0 HD2 LYS A 56 -10.244 -12.257 -28.198 1.00 64.53 H new ATOM 0 HD3 LYS A 56 -9.832 -11.446 -26.701 1.00 64.53 H new ATOM 0 HE2 LYS A 56 -11.652 -13.082 -26.341 1.00 2.21 H new ATOM 0 HE3 LYS A 56 -12.198 -11.454 -25.991 1.00 2.21 H new ATOM 0 HZ1 LYS A 56 -13.817 -12.723 -27.258 1.00 61.11 H new ATOM 0 HZ2 LYS A 56 -13.288 -11.363 -28.127 1.00 61.11 H new ATOM 0 HZ3 LYS A 56 -12.708 -12.907 -28.531 1.00 61.11 H new ATOM 859 N GLY A 57 -7.650 -7.264 -28.846 1.00 50.23 N ATOM 860 CA GLY A 57 -6.717 -6.447 -29.621 1.00 41.12 C ATOM 861 C GLY A 57 -5.451 -6.067 -28.867 1.00 42.10 C ATOM 862 O GLY A 57 -4.395 -5.907 -29.483 1.00 43.13 O ATOM 0 H GLY A 57 -8.570 -6.838 -28.733 1.00 50.23 H new ATOM 0 HA2 GLY A 57 -6.440 -6.989 -30.525 1.00 41.12 H new ATOM 0 HA3 GLY A 57 -7.225 -5.537 -29.939 1.00 41.12 H new ATOM 866 N ASN A 58 -5.555 -5.952 -27.532 1.00 14.25 N ATOM 867 CA ASN A 58 -4.405 -5.640 -26.658 1.00 30.45 C ATOM 868 C ASN A 58 -3.424 -6.825 -26.585 1.00 12.31 C ATOM 869 O ASN A 58 -2.207 -6.624 -26.508 1.00 32.14 O ATOM 870 CB ASN A 58 -4.878 -5.216 -25.249 1.00 11.33 C ATOM 871 CG ASN A 58 -5.566 -3.844 -25.230 1.00 24.34 C ATOM 872 OD1 ASN A 58 -6.779 -3.728 -25.407 1.00 15.11 O ATOM 873 ND2 ASN A 58 -4.787 -2.784 -25.053 1.00 51.22 N ATOM 0 H ASN A 58 -6.433 -6.072 -27.028 1.00 14.25 H new ATOM 0 HA ASN A 58 -3.871 -4.797 -27.097 1.00 30.45 H new ATOM 0 HB2 ASN A 58 -5.568 -5.967 -24.863 1.00 11.33 H new ATOM 0 HB3 ASN A 58 -4.021 -5.195 -24.576 1.00 11.33 H new ATOM 0 HD21 ASN A 58 -5.191 -1.847 -25.062 1.00 51.22 H new ATOM 0 HD22 ASN A 58 -3.785 -2.906 -24.908 1.00 51.22 H new ATOM 880 N LEU A 59 -3.962 -8.062 -26.607 1.00 64.32 N ATOM 881 CA LEU A 59 -3.133 -9.279 -26.672 1.00 4.14 C ATOM 882 C LEU A 59 -2.581 -9.489 -28.096 1.00 74.21 C ATOM 883 O LEU A 59 -1.402 -9.822 -28.274 1.00 23.35 O ATOM 884 CB LEU A 59 -3.955 -10.523 -26.237 1.00 62.15 C ATOM 885 CG LEU A 59 -3.156 -11.870 -26.189 1.00 63.34 C ATOM 886 CD1 LEU A 59 -2.066 -11.837 -25.100 1.00 41.23 C ATOM 887 CD2 LEU A 59 -4.093 -13.086 -26.019 1.00 65.35 C ATOM 0 H LEU A 59 -4.966 -8.242 -26.581 1.00 64.32 H new ATOM 0 HA LEU A 59 -2.295 -9.152 -25.987 1.00 4.14 H new ATOM 0 HB2 LEU A 59 -4.375 -10.333 -25.249 1.00 62.15 H new ATOM 0 HB3 LEU A 59 -4.794 -10.642 -26.923 1.00 62.15 H new ATOM 0 HG LEU A 59 -2.655 -11.985 -27.150 1.00 63.34 H new ATOM 0 HD11 LEU A 59 -1.530 -12.786 -25.093 1.00 41.23 H new ATOM 0 HD12 LEU A 59 -1.367 -11.027 -25.309 1.00 41.23 H new ATOM 0 HD13 LEU A 59 -2.529 -11.674 -24.127 1.00 41.23 H new ATOM 0 HD21 LEU A 59 -3.501 -14.001 -25.990 1.00 65.35 H new ATOM 0 HD22 LEU A 59 -4.653 -12.987 -25.089 1.00 65.35 H new ATOM 0 HD23 LEU A 59 -4.788 -13.130 -26.858 1.00 65.35 H new ATOM 899 N LEU A 60 -3.455 -9.263 -29.093 1.00 32.23 N ATOM 900 CA LEU A 60 -3.184 -9.558 -30.513 1.00 4.00 C ATOM 901 C LEU A 60 -2.022 -8.708 -31.068 1.00 4.32 C ATOM 902 O LEU A 60 -1.172 -9.225 -31.805 1.00 74.20 O ATOM 903 CB LEU A 60 -4.482 -9.361 -31.354 1.00 10.22 C ATOM 904 CG LEU A 60 -5.649 -10.371 -31.080 1.00 43.42 C ATOM 905 CD1 LEU A 60 -6.901 -10.024 -31.923 1.00 32.11 C ATOM 906 CD2 LEU A 60 -5.201 -11.834 -31.328 1.00 3.24 C ATOM 0 H LEU A 60 -4.381 -8.866 -28.934 1.00 32.23 H new ATOM 0 HA LEU A 60 -2.872 -10.600 -30.588 1.00 4.00 H new ATOM 0 HB2 LEU A 60 -4.854 -8.352 -31.177 1.00 10.22 H new ATOM 0 HB3 LEU A 60 -4.218 -9.422 -32.410 1.00 10.22 H new ATOM 0 HG LEU A 60 -5.918 -10.281 -30.028 1.00 43.42 H new ATOM 0 HD11 LEU A 60 -7.693 -10.742 -31.711 1.00 32.11 H new ATOM 0 HD12 LEU A 60 -7.244 -9.021 -31.670 1.00 32.11 H new ATOM 0 HD13 LEU A 60 -6.649 -10.064 -32.983 1.00 32.11 H new ATOM 0 HD21 LEU A 60 -6.034 -12.508 -31.129 1.00 3.24 H new ATOM 0 HD22 LEU A 60 -4.883 -11.946 -32.364 1.00 3.24 H new ATOM 0 HD23 LEU A 60 -4.371 -12.078 -30.665 1.00 3.24 H new ATOM 918 N ARG A 61 -1.981 -7.417 -30.673 1.00 13.31 N ATOM 919 CA ARG A 61 -0.894 -6.496 -31.057 1.00 61.31 C ATOM 920 C ARG A 61 0.429 -6.910 -30.401 1.00 24.40 C ATOM 921 O ARG A 61 1.483 -6.832 -31.020 1.00 34.14 O ATOM 922 CB ARG A 61 -1.232 -5.029 -30.649 1.00 53.24 C ATOM 923 CG ARG A 61 -1.461 -4.806 -29.133 1.00 64.32 C ATOM 924 CD ARG A 61 -1.616 -3.324 -28.736 1.00 42.25 C ATOM 925 NE ARG A 61 -0.324 -2.621 -28.700 1.00 51.11 N ATOM 926 CZ ARG A 61 -0.156 -1.293 -28.771 1.00 1.35 C ATOM 927 NH1 ARG A 61 -1.193 -0.464 -28.906 1.00 15.14 N ATOM 928 NH2 ARG A 61 1.064 -0.796 -28.657 1.00 21.23 N ATOM 0 H ARG A 61 -2.695 -6.989 -30.084 1.00 13.31 H new ATOM 0 HA ARG A 61 -0.790 -6.549 -32.141 1.00 61.31 H new ATOM 0 HB2 ARG A 61 -0.420 -4.380 -30.977 1.00 53.24 H new ATOM 0 HB3 ARG A 61 -2.127 -4.716 -31.186 1.00 53.24 H new ATOM 0 HG2 ARG A 61 -2.355 -5.349 -28.827 1.00 64.32 H new ATOM 0 HG3 ARG A 61 -0.623 -5.234 -28.582 1.00 64.32 H new ATOM 0 HD2 ARG A 61 -2.279 -2.827 -29.445 1.00 42.25 H new ATOM 0 HD3 ARG A 61 -2.090 -3.259 -27.757 1.00 42.25 H new ATOM 0 HE ARG A 61 0.516 -3.193 -28.614 1.00 51.11 H new ATOM 0 HH11 ARG A 61 -2.141 -0.837 -28.958 1.00 15.14 H new ATOM 0 HH12 ARG A 61 -1.038 0.543 -28.958 1.00 15.14 H new ATOM 0 HH21 ARG A 61 1.858 -1.421 -28.518 1.00 21.23 H new ATOM 0 HH22 ARG A 61 1.211 0.212 -28.709 1.00 21.23 H new ATOM 942 N HIS A 62 0.332 -7.383 -29.141 1.00 53.22 N ATOM 943 CA HIS A 62 1.490 -7.687 -28.298 1.00 71.21 C ATOM 944 C HIS A 62 2.260 -8.899 -28.839 1.00 50.24 C ATOM 945 O HIS A 62 3.457 -8.801 -29.133 1.00 41.23 O ATOM 946 CB HIS A 62 1.033 -7.928 -26.833 1.00 33.22 C ATOM 947 CG HIS A 62 2.165 -8.153 -25.888 1.00 71.04 C ATOM 948 ND1 HIS A 62 2.881 -7.132 -25.334 1.00 75.53 N ATOM 949 CD2 HIS A 62 2.716 -9.293 -25.426 1.00 10.31 C ATOM 950 CE1 HIS A 62 3.834 -7.659 -24.568 1.00 31.21 C ATOM 951 NE2 HIS A 62 3.783 -8.985 -24.579 1.00 45.12 N ATOM 0 H HIS A 62 -0.562 -7.563 -28.684 1.00 53.22 H new ATOM 0 HA HIS A 62 2.166 -6.832 -28.315 1.00 71.21 H new ATOM 0 HB2 HIS A 62 0.453 -7.069 -26.495 1.00 33.22 H new ATOM 0 HB3 HIS A 62 0.369 -8.792 -26.805 1.00 33.22 H new ATOM 0 HD1 HIS A 62 2.715 -6.136 -25.481 1.00 75.53 H new ATOM 0 HD2 HIS A 62 2.384 -10.291 -25.673 1.00 10.31 H new ATOM 0 HE1 HIS A 62 4.556 -7.082 -24.009 1.00 31.21 H new ATOM 959 N ILE A 63 1.537 -10.021 -29.004 1.00 11.40 N ATOM 960 CA ILE A 63 2.095 -11.296 -29.500 1.00 50.50 C ATOM 961 C ILE A 63 2.603 -11.157 -30.954 1.00 25.33 C ATOM 962 O ILE A 63 3.486 -11.884 -31.386 1.00 60.21 O ATOM 963 CB ILE A 63 1.037 -12.463 -29.376 1.00 63.45 C ATOM 964 CG1 ILE A 63 -0.195 -12.207 -30.302 1.00 5.32 C ATOM 965 CG2 ILE A 63 0.581 -12.623 -27.902 1.00 52.14 C ATOM 966 CD1 ILE A 63 -1.271 -13.286 -30.277 1.00 33.42 C ATOM 0 H ILE A 63 0.540 -10.071 -28.795 1.00 11.40 H new ATOM 0 HA ILE A 63 2.950 -11.551 -28.874 1.00 50.50 H new ATOM 0 HB ILE A 63 1.515 -13.388 -29.699 1.00 63.45 H new ATOM 0 HG12 ILE A 63 -0.650 -11.258 -30.018 1.00 5.32 H new ATOM 0 HG13 ILE A 63 0.160 -12.096 -31.327 1.00 5.32 H new ATOM 0 HG21 ILE A 63 -0.148 -13.431 -27.832 1.00 52.14 H new ATOM 0 HG22 ILE A 63 1.443 -12.857 -27.278 1.00 52.14 H new ATOM 0 HG23 ILE A 63 0.127 -11.694 -27.559 1.00 52.14 H new ATOM 0 HD11 ILE A 63 -2.079 -13.010 -30.954 1.00 33.42 H new ATOM 0 HD12 ILE A 63 -0.841 -14.236 -30.594 1.00 33.42 H new ATOM 0 HD13 ILE A 63 -1.663 -13.385 -29.265 1.00 33.42 H new ATOM 978 N LYS A 64 2.003 -10.216 -31.695 1.00 15.30 N ATOM 979 CA LYS A 64 2.421 -9.856 -33.059 1.00 20.30 C ATOM 980 C LYS A 64 3.812 -9.191 -33.053 1.00 31.32 C ATOM 981 O LYS A 64 4.684 -9.537 -33.861 1.00 11.41 O ATOM 982 CB LYS A 64 1.358 -8.911 -33.663 1.00 12.44 C ATOM 983 CG LYS A 64 1.601 -8.483 -35.125 1.00 60.40 C ATOM 984 CD LYS A 64 0.729 -7.273 -35.540 1.00 1.11 C ATOM 985 CE LYS A 64 1.012 -6.036 -34.670 1.00 50.53 C ATOM 986 NZ LYS A 64 0.291 -4.824 -35.145 1.00 11.31 N ATOM 0 H LYS A 64 1.204 -9.676 -31.361 1.00 15.30 H new ATOM 0 HA LYS A 64 2.500 -10.756 -33.668 1.00 20.30 H new ATOM 0 HB2 LYS A 64 0.386 -9.401 -33.603 1.00 12.44 H new ATOM 0 HB3 LYS A 64 1.302 -8.015 -33.045 1.00 12.44 H new ATOM 0 HG2 LYS A 64 2.653 -8.231 -35.256 1.00 60.40 H new ATOM 0 HG3 LYS A 64 1.390 -9.323 -35.786 1.00 60.40 H new ATOM 0 HD2 LYS A 64 0.917 -7.032 -36.586 1.00 1.11 H new ATOM 0 HD3 LYS A 64 -0.325 -7.540 -35.459 1.00 1.11 H new ATOM 0 HE2 LYS A 64 0.722 -6.247 -33.641 1.00 50.53 H new ATOM 0 HE3 LYS A 64 2.084 -5.838 -34.665 1.00 50.53 H new ATOM 0 HZ1 LYS A 64 0.516 -4.020 -34.524 1.00 11.31 H new ATOM 0 HZ2 LYS A 64 0.586 -4.604 -36.118 1.00 11.31 H new ATOM 0 HZ3 LYS A 64 -0.734 -5.000 -35.125 1.00 11.31 H new ATOM 1000 N LEU A 65 4.015 -8.270 -32.090 1.00 51.12 N ATOM 1001 CA LEU A 65 5.273 -7.504 -31.948 1.00 15.44 C ATOM 1002 C LEU A 65 6.459 -8.391 -31.511 1.00 0.42 C ATOM 1003 O LEU A 65 7.616 -7.982 -31.652 1.00 4.40 O ATOM 1004 CB LEU A 65 5.085 -6.326 -30.953 1.00 51.54 C ATOM 1005 CG LEU A 65 4.149 -5.167 -31.422 1.00 32.51 C ATOM 1006 CD1 LEU A 65 4.004 -4.088 -30.329 1.00 23.41 C ATOM 1007 CD2 LEU A 65 4.640 -4.551 -32.749 1.00 14.03 C ATOM 0 H LEU A 65 3.313 -8.035 -31.388 1.00 51.12 H new ATOM 0 HA LEU A 65 5.515 -7.106 -32.934 1.00 15.44 H new ATOM 0 HB2 LEU A 65 4.692 -6.727 -30.019 1.00 51.54 H new ATOM 0 HB3 LEU A 65 6.066 -5.905 -30.731 1.00 51.54 H new ATOM 0 HG LEU A 65 3.162 -5.594 -31.600 1.00 32.51 H new ATOM 0 HD11 LEU A 65 3.347 -3.295 -30.686 1.00 23.41 H new ATOM 0 HD12 LEU A 65 3.579 -4.535 -29.430 1.00 23.41 H new ATOM 0 HD13 LEU A 65 4.984 -3.670 -30.098 1.00 23.41 H new ATOM 0 HD21 LEU A 65 3.967 -3.747 -33.048 1.00 14.03 H new ATOM 0 HD22 LEU A 65 5.645 -4.151 -32.615 1.00 14.03 H new ATOM 0 HD23 LEU A 65 4.655 -5.319 -33.523 1.00 14.03 H new ATOM 1019 N HIS A 66 6.161 -9.603 -30.990 1.00 42.10 N ATOM 1020 CA HIS A 66 7.183 -10.625 -30.657 1.00 74.23 C ATOM 1021 C HIS A 66 8.053 -10.972 -31.886 1.00 41.13 C ATOM 1022 O HIS A 66 9.225 -11.328 -31.725 1.00 62.33 O ATOM 1023 CB HIS A 66 6.526 -11.923 -30.092 1.00 32.32 C ATOM 1024 CG HIS A 66 6.073 -11.829 -28.666 1.00 4.35 C ATOM 1025 ND1 HIS A 66 6.212 -12.854 -27.759 1.00 35.34 N ATOM 1026 CD2 HIS A 66 5.486 -10.813 -27.996 1.00 15.53 C ATOM 1027 CE1 HIS A 66 5.717 -12.442 -26.599 1.00 74.43 C ATOM 1028 NE2 HIS A 66 5.256 -11.210 -26.688 1.00 70.34 N ATOM 0 H HIS A 66 5.207 -9.901 -30.788 1.00 42.10 H new ATOM 0 HA HIS A 66 7.823 -10.195 -29.887 1.00 74.23 H new ATOM 0 HB2 HIS A 66 5.669 -12.180 -30.715 1.00 32.32 H new ATOM 0 HB3 HIS A 66 7.240 -12.742 -30.178 1.00 32.32 H new ATOM 0 HD2 HIS A 66 5.236 -9.848 -28.412 1.00 15.53 H new ATOM 0 HE1 HIS A 66 5.695 -13.038 -25.699 1.00 74.43 H new ATOM 0 HE2 HIS A 66 4.820 -10.662 -25.947 1.00 70.34 H new