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 -107:sc= 1.4 USER MOD Set 1.2: A 49 CYS SG : rot -90:sc= 0.645 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -0.294 K(o=1.8,f=-9.4!) USER MOD Set 1.4: A 66 HIS : no HD1:sc= 0.0725 K(o=1.8,f=-14!) USER MOD Set 2.1: A 45 HIS : no HD1:sc= -0.0677 X(o=-0.068,f=0) 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= -0.0312 X(o=-0.031,f=-0.047) 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 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.0592 X(o=-0.059,f=-0.41) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -0.506 X(o=-0.51,f=-0.96) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -13.895 -30.716 -7.967 1.00 4.33 N ATOM 435 CA VAL A 30 -15.139 -30.005 -8.325 1.00 72.44 C ATOM 436 C VAL A 30 -15.001 -28.484 -8.177 1.00 15.11 C ATOM 437 O VAL A 30 -15.648 -27.738 -8.905 1.00 41.14 O ATOM 438 CB VAL A 30 -16.369 -30.524 -7.493 1.00 43.12 C ATOM 439 CG1 VAL A 30 -16.715 -31.978 -7.882 1.00 55.21 C ATOM 440 CG2 VAL A 30 -16.119 -30.392 -5.972 1.00 71.13 C ATOM 0 HA VAL A 30 -15.321 -30.223 -9.377 1.00 72.44 H new ATOM 0 HB VAL A 30 -17.227 -29.897 -7.734 1.00 43.12 H new ATOM 0 HG11 VAL A 30 -17.568 -32.318 -7.295 1.00 55.21 H new ATOM 0 HG12 VAL A 30 -16.963 -32.022 -8.942 1.00 55.21 H new ATOM 0 HG13 VAL A 30 -15.858 -32.622 -7.683 1.00 55.21 H new ATOM 0 HG21 VAL A 30 -16.989 -30.760 -5.427 1.00 71.13 H new ATOM 0 HG22 VAL A 30 -15.243 -30.978 -5.695 1.00 71.13 H new ATOM 0 HG23 VAL A 30 -15.949 -29.345 -5.721 1.00 71.13 H new ATOM 450 N LEU A 31 -14.133 -28.041 -7.253 1.00 44.31 N ATOM 451 CA LEU A 31 -13.846 -26.611 -7.047 1.00 32.15 C ATOM 452 C LEU A 31 -13.119 -26.028 -8.272 1.00 60.05 C ATOM 453 O LEU A 31 -13.407 -24.908 -8.686 1.00 43.52 O ATOM 454 CB LEU A 31 -13.016 -26.400 -5.756 1.00 65.51 C ATOM 455 CG LEU A 31 -12.695 -24.915 -5.374 1.00 23.04 C ATOM 456 CD1 LEU A 31 -13.972 -24.106 -5.065 1.00 61.42 C ATOM 457 CD2 LEU A 31 -11.690 -24.844 -4.205 1.00 73.43 C ATOM 0 H LEU A 31 -13.613 -28.660 -6.631 1.00 44.31 H new ATOM 0 HA LEU A 31 -14.791 -26.081 -6.928 1.00 32.15 H new ATOM 0 HB2 LEU A 31 -13.552 -26.859 -4.925 1.00 65.51 H new ATOM 0 HB3 LEU A 31 -12.074 -26.937 -5.863 1.00 65.51 H new ATOM 0 HG LEU A 31 -12.230 -24.454 -6.245 1.00 23.04 H new ATOM 0 HD11 LEU A 31 -13.701 -23.083 -4.805 1.00 61.42 H new ATOM 0 HD12 LEU A 31 -14.619 -24.098 -5.942 1.00 61.42 H new ATOM 0 HD13 LEU A 31 -14.500 -24.565 -4.229 1.00 61.42 H new ATOM 0 HD21 LEU A 31 -11.487 -23.801 -3.963 1.00 73.43 H new ATOM 0 HD22 LEU A 31 -12.111 -25.344 -3.333 1.00 73.43 H new ATOM 0 HD23 LEU A 31 -10.762 -25.337 -4.493 1.00 73.43 H new ATOM 469 N MET A 32 -12.195 -26.818 -8.849 1.00 42.33 N ATOM 470 CA MET A 32 -11.474 -26.452 -10.092 1.00 12.12 C ATOM 471 C MET A 32 -12.456 -26.363 -11.271 1.00 14.32 C ATOM 472 O MET A 32 -12.332 -25.484 -12.129 1.00 63.35 O ATOM 473 CB MET A 32 -10.346 -27.479 -10.410 1.00 43.43 C ATOM 474 CG MET A 32 -9.264 -27.573 -9.331 1.00 41.21 C ATOM 475 SD MET A 32 -7.937 -28.728 -9.752 1.00 51.41 S ATOM 476 CE MET A 32 -6.864 -28.555 -8.317 1.00 51.44 C ATOM 0 H MET A 32 -11.924 -27.726 -8.472 1.00 42.33 H new ATOM 0 HA MET A 32 -11.012 -25.476 -9.939 1.00 12.12 H new ATOM 0 HB2 MET A 32 -10.794 -28.463 -10.547 1.00 43.43 H new ATOM 0 HB3 MET A 32 -9.878 -27.207 -11.356 1.00 43.43 H new ATOM 0 HG2 MET A 32 -8.837 -26.584 -9.166 1.00 41.21 H new ATOM 0 HG3 MET A 32 -9.722 -27.883 -8.392 1.00 41.21 H new ATOM 0 HE1 MET A 32 -5.998 -29.207 -8.429 1.00 51.44 H new ATOM 0 HE2 MET A 32 -6.531 -27.521 -8.235 1.00 51.44 H new ATOM 0 HE3 MET A 32 -7.413 -28.832 -7.417 1.00 51.44 H new ATOM 486 N VAL A 33 -13.437 -27.282 -11.278 1.00 23.05 N ATOM 487 CA VAL A 33 -14.502 -27.323 -12.292 1.00 24.51 C ATOM 488 C VAL A 33 -15.403 -26.074 -12.187 1.00 2.54 C ATOM 489 O VAL A 33 -15.816 -25.500 -13.205 1.00 52.31 O ATOM 490 CB VAL A 33 -15.364 -28.642 -12.156 1.00 24.41 C ATOM 491 CG1 VAL A 33 -16.533 -28.681 -13.163 1.00 13.15 C ATOM 492 CG2 VAL A 33 -14.477 -29.901 -12.301 1.00 41.34 C ATOM 0 H VAL A 33 -13.513 -28.019 -10.577 1.00 23.05 H new ATOM 0 HA VAL A 33 -14.030 -27.327 -13.275 1.00 24.51 H new ATOM 0 HB VAL A 33 -15.798 -28.636 -11.156 1.00 24.41 H new ATOM 0 HG11 VAL A 33 -17.096 -29.605 -13.031 1.00 13.15 H new ATOM 0 HG12 VAL A 33 -17.190 -27.828 -12.991 1.00 13.15 H new ATOM 0 HG13 VAL A 33 -16.140 -28.637 -14.179 1.00 13.15 H new ATOM 0 HG21 VAL A 33 -15.094 -30.794 -12.203 1.00 41.34 H new ATOM 0 HG22 VAL A 33 -13.997 -29.897 -13.279 1.00 41.34 H new ATOM 0 HG23 VAL A 33 -13.714 -29.900 -11.522 1.00 41.34 H new ATOM 502 N HIS A 34 -15.676 -25.646 -10.938 1.00 21.21 N ATOM 503 CA HIS A 34 -16.530 -24.473 -10.662 1.00 23.31 C ATOM 504 C HIS A 34 -15.797 -23.175 -11.038 1.00 5.53 C ATOM 505 O HIS A 34 -16.405 -22.274 -11.604 1.00 45.21 O ATOM 506 CB HIS A 34 -16.985 -24.434 -9.175 1.00 0.31 C ATOM 507 CG HIS A 34 -17.828 -25.618 -8.756 1.00 63.32 C ATOM 508 ND1 HIS A 34 -17.827 -26.129 -7.475 1.00 65.31 N ATOM 509 CD2 HIS A 34 -18.697 -26.393 -9.456 1.00 10.50 C ATOM 510 CE1 HIS A 34 -18.642 -27.164 -7.412 1.00 72.43 C ATOM 511 NE2 HIS A 34 -19.186 -27.343 -8.595 1.00 63.35 N ATOM 0 H HIS A 34 -15.314 -26.099 -10.099 1.00 21.21 H new ATOM 0 HA HIS A 34 -17.425 -24.561 -11.278 1.00 23.31 H new ATOM 0 HB2 HIS A 34 -16.102 -24.386 -8.537 1.00 0.31 H new ATOM 0 HB3 HIS A 34 -17.552 -23.519 -9.004 1.00 0.31 H new ATOM 0 HD2 HIS A 34 -18.955 -26.282 -10.499 1.00 10.50 H new ATOM 0 HE1 HIS A 34 -18.831 -27.764 -6.534 1.00 72.43 H new ATOM 0 HE2 HIS A 34 -19.861 -28.069 -8.834 1.00 63.35 H new ATOM 520 N LYS A 35 -14.485 -23.112 -10.739 1.00 73.33 N ATOM 521 CA LYS A 35 -13.619 -21.969 -11.111 1.00 14.52 C ATOM 522 C LYS A 35 -13.530 -21.835 -12.637 1.00 70.41 C ATOM 523 O LYS A 35 -13.521 -20.726 -13.169 1.00 30.22 O ATOM 524 CB LYS A 35 -12.184 -22.125 -10.527 1.00 0.34 C ATOM 525 CG LYS A 35 -12.089 -22.030 -8.990 1.00 15.11 C ATOM 526 CD LYS A 35 -10.633 -22.201 -8.501 1.00 42.13 C ATOM 527 CE LYS A 35 -10.498 -22.073 -6.979 1.00 24.44 C ATOM 528 NZ LYS A 35 -9.073 -22.130 -6.555 1.00 73.50 N ATOM 0 H LYS A 35 -13.993 -23.849 -10.234 1.00 73.33 H new ATOM 0 HA LYS A 35 -14.071 -21.071 -10.689 1.00 14.52 H new ATOM 0 HB2 LYS A 35 -11.783 -23.089 -10.841 1.00 0.34 H new ATOM 0 HB3 LYS A 35 -11.546 -21.357 -10.963 1.00 0.34 H new ATOM 0 HG2 LYS A 35 -12.474 -21.065 -8.660 1.00 15.11 H new ATOM 0 HG3 LYS A 35 -12.718 -22.796 -8.537 1.00 15.11 H new ATOM 0 HD2 LYS A 35 -10.262 -23.177 -8.813 1.00 42.13 H new ATOM 0 HD3 LYS A 35 -10.003 -21.452 -8.981 1.00 42.13 H new ATOM 0 HE2 LYS A 35 -10.940 -21.132 -6.651 1.00 24.44 H new ATOM 0 HE3 LYS A 35 -11.056 -22.874 -6.494 1.00 24.44 H new ATOM 0 HZ1 LYS A 35 -9.015 -22.041 -5.520 1.00 73.50 H new ATOM 0 HZ2 LYS A 35 -8.660 -23.038 -6.848 1.00 73.50 H new ATOM 0 HZ3 LYS A 35 -8.547 -21.351 -7.000 1.00 73.50 H new ATOM 542 N ARG A 36 -13.471 -22.992 -13.323 1.00 32.52 N ATOM 543 CA ARG A 36 -13.399 -23.063 -14.794 1.00 13.14 C ATOM 544 C ARG A 36 -14.698 -22.503 -15.400 1.00 43.34 C ATOM 545 O ARG A 36 -14.664 -21.706 -16.340 1.00 21.25 O ATOM 546 CB ARG A 36 -13.133 -24.542 -15.233 1.00 71.12 C ATOM 547 CG ARG A 36 -12.652 -24.757 -16.702 1.00 20.02 C ATOM 548 CD ARG A 36 -13.767 -24.674 -17.766 1.00 22.20 C ATOM 549 NE ARG A 36 -13.260 -24.926 -19.126 1.00 15.12 N ATOM 550 CZ ARG A 36 -13.992 -24.871 -20.253 1.00 35.43 C ATOM 551 NH1 ARG A 36 -15.292 -24.564 -20.218 1.00 53.44 N ATOM 552 NH2 ARG A 36 -13.423 -25.133 -21.420 1.00 33.13 N ATOM 0 H ARG A 36 -13.472 -23.906 -12.871 1.00 32.52 H new ATOM 0 HA ARG A 36 -12.573 -22.455 -15.163 1.00 13.14 H new ATOM 0 HB2 ARG A 36 -12.385 -24.967 -14.564 1.00 71.12 H new ATOM 0 HB3 ARG A 36 -14.051 -25.111 -15.088 1.00 71.12 H new ATOM 0 HG2 ARG A 36 -11.892 -24.011 -16.934 1.00 20.02 H new ATOM 0 HG3 ARG A 36 -12.173 -25.733 -16.773 1.00 20.02 H new ATOM 0 HD2 ARG A 36 -14.546 -25.399 -17.531 1.00 22.20 H new ATOM 0 HD3 ARG A 36 -14.229 -23.687 -17.729 1.00 22.20 H new ATOM 0 HE ARG A 36 -12.272 -25.162 -19.221 1.00 15.12 H new ATOM 0 HH11 ARG A 36 -15.746 -24.366 -19.326 1.00 53.44 H new ATOM 0 HH12 ARG A 36 -15.831 -24.527 -21.083 1.00 53.44 H new ATOM 0 HH21 ARG A 36 -12.433 -25.375 -21.462 1.00 33.13 H new ATOM 0 HH22 ARG A 36 -13.975 -25.092 -22.277 1.00 33.13 H new ATOM 566 N SER A 37 -15.833 -22.917 -14.819 1.00 11.12 N ATOM 567 CA SER A 37 -17.172 -22.454 -15.226 1.00 13.35 C ATOM 568 C SER A 37 -17.371 -20.960 -14.880 1.00 62.32 C ATOM 569 O SER A 37 -18.110 -20.251 -15.562 1.00 24.02 O ATOM 570 CB SER A 37 -18.252 -23.326 -14.534 1.00 1.25 C ATOM 571 OG SER A 37 -19.566 -23.008 -14.978 1.00 24.21 O ATOM 0 H SER A 37 -15.850 -23.586 -14.049 1.00 11.12 H new ATOM 0 HA SER A 37 -17.267 -22.557 -16.307 1.00 13.35 H new ATOM 0 HB2 SER A 37 -18.048 -24.378 -14.732 1.00 1.25 H new ATOM 0 HB3 SER A 37 -18.192 -23.187 -13.455 1.00 1.25 H new ATOM 0 HG SER A 37 -20.214 -23.581 -14.518 1.00 24.21 H new ATOM 669 N PHE A 44 -5.981 -13.663 -21.474 1.00 40.10 N ATOM 670 CA PHE A 44 -5.180 -13.163 -22.601 1.00 45.23 C ATOM 671 C PHE A 44 -3.765 -12.802 -22.110 1.00 15.31 C ATOM 672 O PHE A 44 -3.338 -11.657 -22.184 1.00 10.51 O ATOM 673 CB PHE A 44 -5.893 -11.952 -23.289 1.00 72.25 C ATOM 674 CG PHE A 44 -7.219 -12.261 -23.989 1.00 65.12 C ATOM 675 CD1 PHE A 44 -7.519 -13.540 -24.465 1.00 42.03 C ATOM 676 CD2 PHE A 44 -8.165 -11.255 -24.181 1.00 13.11 C ATOM 677 CE1 PHE A 44 -8.711 -13.797 -25.111 1.00 41.51 C ATOM 678 CE2 PHE A 44 -9.357 -11.515 -24.830 1.00 44.24 C ATOM 679 CZ PHE A 44 -9.633 -12.783 -25.289 1.00 15.44 C ATOM 0 HA PHE A 44 -5.084 -13.944 -23.355 1.00 45.23 H new ATOM 0 HB2 PHE A 44 -6.073 -11.186 -22.535 1.00 72.25 H new ATOM 0 HB3 PHE A 44 -5.210 -11.523 -24.022 1.00 72.25 H new ATOM 0 HD1 PHE A 44 -6.807 -14.340 -24.325 1.00 42.03 H new ATOM 0 HD2 PHE A 44 -7.963 -10.258 -23.817 1.00 13.11 H new ATOM 0 HE1 PHE A 44 -8.923 -14.790 -25.477 1.00 41.51 H new ATOM 0 HE2 PHE A 44 -10.074 -10.721 -24.978 1.00 44.24 H new ATOM 0 HZ PHE A 44 -10.569 -12.985 -25.788 1.00 15.44 H new ATOM 689 N HIS A 45 -3.043 -13.799 -21.571 1.00 23.34 N ATOM 690 CA HIS A 45 -1.662 -13.608 -21.071 1.00 42.11 C ATOM 691 C HIS A 45 -0.660 -14.230 -22.048 1.00 5.01 C ATOM 692 O HIS A 45 -0.873 -15.342 -22.543 1.00 12.20 O ATOM 693 CB HIS A 45 -1.465 -14.259 -19.671 1.00 31.15 C ATOM 694 CG HIS A 45 -2.291 -13.681 -18.561 1.00 41.14 C ATOM 695 ND1 HIS A 45 -1.767 -13.339 -17.333 1.00 65.12 N ATOM 696 CD2 HIS A 45 -3.618 -13.453 -18.469 1.00 22.24 C ATOM 697 CE1 HIS A 45 -2.736 -12.928 -16.545 1.00 3.32 C ATOM 698 NE2 HIS A 45 -3.867 -12.983 -17.211 1.00 34.12 N ATOM 0 H HIS A 45 -3.391 -14.752 -21.468 1.00 23.34 H new ATOM 0 HA HIS A 45 -1.491 -12.535 -20.985 1.00 42.11 H new ATOM 0 HB2 HIS A 45 -1.691 -15.322 -19.751 1.00 31.15 H new ATOM 0 HB3 HIS A 45 -0.413 -14.176 -19.397 1.00 31.15 H new ATOM 0 HD2 HIS A 45 -4.349 -13.613 -19.248 1.00 22.24 H new ATOM 0 HE1 HIS A 45 -2.621 -12.600 -15.522 1.00 3.32 H new ATOM 0 HE2 HIS A 45 -4.782 -12.718 -16.848 1.00 34.12 H new ATOM 707 N CYS A 46 0.424 -13.498 -22.317 1.00 12.33 N ATOM 708 CA CYS A 46 1.606 -14.035 -22.992 1.00 24.54 C ATOM 709 C CYS A 46 2.521 -14.627 -21.905 1.00 64.13 C ATOM 710 O CYS A 46 3.179 -13.871 -21.166 1.00 14.52 O ATOM 711 CB CYS A 46 2.287 -12.921 -23.797 1.00 52.24 C ATOM 712 SG CYS A 46 3.579 -13.525 -24.892 1.00 14.00 S ATOM 0 H CYS A 46 0.506 -12.511 -22.071 1.00 12.33 H new ATOM 0 HA CYS A 46 1.351 -14.820 -23.704 1.00 24.54 H new ATOM 0 HB2 CYS A 46 1.535 -12.397 -24.387 1.00 52.24 H new ATOM 0 HB3 CYS A 46 2.715 -12.193 -23.108 1.00 52.24 H new ATOM 0 HG CYS A 46 4.742 -13.200 -24.411 1.00 14.00 H new ATOM 717 N ASN A 47 2.511 -15.979 -21.815 1.00 3.22 N ATOM 718 CA ASN A 47 3.000 -16.766 -20.655 1.00 31.04 C ATOM 719 C ASN A 47 4.343 -16.267 -20.062 1.00 14.01 C ATOM 720 O ASN A 47 4.349 -15.645 -18.991 1.00 34.20 O ATOM 721 CB ASN A 47 3.080 -18.269 -21.058 1.00 53.42 C ATOM 722 CG ASN A 47 3.629 -19.186 -19.948 1.00 4.45 C ATOM 723 OD1 ASN A 47 4.833 -19.461 -19.894 1.00 13.21 O ATOM 724 ND2 ASN A 47 2.763 -19.668 -19.069 1.00 31.33 N ATOM 0 H ASN A 47 2.153 -16.569 -22.567 1.00 3.22 H new ATOM 0 HA ASN A 47 2.279 -16.628 -19.849 1.00 31.04 H new ATOM 0 HB2 ASN A 47 2.085 -18.613 -21.340 1.00 53.42 H new ATOM 0 HB3 ASN A 47 3.712 -18.365 -21.941 1.00 53.42 H new ATOM 0 HD21 ASN A 47 3.084 -20.284 -18.322 1.00 31.33 H new ATOM 0 HD22 ASN A 47 1.775 -19.423 -19.139 1.00 31.33 H new ATOM 731 N GLN A 48 5.468 -16.482 -20.773 1.00 53.43 N ATOM 732 CA GLN A 48 6.821 -16.194 -20.224 1.00 3.53 C ATOM 733 C GLN A 48 7.197 -14.702 -20.298 1.00 45.10 C ATOM 734 O GLN A 48 8.251 -14.306 -19.804 1.00 70.34 O ATOM 735 CB GLN A 48 7.904 -17.080 -20.892 1.00 43.21 C ATOM 736 CG GLN A 48 8.099 -16.855 -22.400 1.00 71.21 C ATOM 737 CD GLN A 48 9.242 -17.711 -22.962 1.00 14.41 C ATOM 738 OE1 GLN A 48 10.388 -17.269 -23.015 1.00 71.21 O ATOM 739 NE2 GLN A 48 8.938 -18.939 -23.366 1.00 50.23 N ATOM 0 H GLN A 48 5.474 -16.852 -21.724 1.00 53.43 H new ATOM 0 HA GLN A 48 6.779 -16.448 -19.165 1.00 3.53 H new ATOM 0 HB2 GLN A 48 8.855 -16.904 -20.389 1.00 43.21 H new ATOM 0 HB3 GLN A 48 7.646 -18.126 -20.728 1.00 43.21 H new ATOM 0 HG2 GLN A 48 7.174 -17.094 -22.925 1.00 71.21 H new ATOM 0 HG3 GLN A 48 8.309 -15.802 -22.586 1.00 71.21 H new ATOM 0 HE21 GLN A 48 7.976 -19.272 -23.307 1.00 50.23 H new ATOM 0 HE22 GLN A 48 9.667 -19.549 -23.735 1.00 50.23 H new ATOM 748 N CYS A 49 6.338 -13.878 -20.917 1.00 30.44 N ATOM 749 CA CYS A 49 6.507 -12.410 -20.917 1.00 42.14 C ATOM 750 C CYS A 49 5.989 -11.818 -19.598 1.00 64.42 C ATOM 751 O CYS A 49 6.509 -10.805 -19.109 1.00 61.44 O ATOM 752 CB CYS A 49 5.738 -11.789 -22.101 1.00 74.35 C ATOM 753 SG CYS A 49 6.290 -12.367 -23.718 1.00 23.42 S ATOM 0 H CYS A 49 5.516 -14.201 -21.427 1.00 30.44 H new ATOM 0 HA CYS A 49 7.568 -12.181 -21.019 1.00 42.14 H new ATOM 0 HB2 CYS A 49 4.677 -12.013 -21.989 1.00 74.35 H new ATOM 0 HB3 CYS A 49 5.841 -10.705 -22.059 1.00 74.35 H new ATOM 0 HG CYS A 49 7.236 -11.590 -24.157 1.00 23.42 H new ATOM 758 N GLY A 50 4.951 -12.468 -19.042 1.00 3.20 N ATOM 759 CA GLY A 50 4.260 -11.964 -17.860 1.00 42.32 C ATOM 760 C GLY A 50 3.357 -10.789 -18.194 1.00 34.22 C ATOM 761 O GLY A 50 3.036 -9.970 -17.330 1.00 50.33 O ATOM 0 H GLY A 50 4.577 -13.347 -19.400 1.00 3.20 H new ATOM 0 HA2 GLY A 50 3.667 -12.764 -17.417 1.00 42.32 H new ATOM 0 HA3 GLY A 50 4.993 -11.659 -17.113 1.00 42.32 H new ATOM 765 N ALA A 51 2.962 -10.716 -19.476 1.00 0.01 N ATOM 766 CA ALA A 51 2.143 -9.633 -20.011 1.00 20.13 C ATOM 767 C ALA A 51 0.661 -10.016 -19.938 1.00 23.11 C ATOM 768 O ALA A 51 0.173 -10.806 -20.761 1.00 54.22 O ATOM 769 CB ALA A 51 2.572 -9.305 -21.449 1.00 73.35 C ATOM 0 H ALA A 51 3.209 -11.419 -20.172 1.00 0.01 H new ATOM 0 HA ALA A 51 2.289 -8.736 -19.409 1.00 20.13 H new ATOM 0 HB1 ALA A 51 1.954 -8.496 -21.837 1.00 73.35 H new ATOM 0 HB2 ALA A 51 3.618 -8.998 -21.456 1.00 73.35 H new ATOM 0 HB3 ALA A 51 2.449 -10.188 -22.076 1.00 73.35 H new ATOM 775 N SER A 52 -0.037 -9.488 -18.919 1.00 62.35 N ATOM 776 CA SER A 52 -1.479 -9.700 -18.750 1.00 52.52 C ATOM 777 C SER A 52 -2.257 -8.724 -19.643 1.00 12.41 C ATOM 778 O SER A 52 -2.000 -7.511 -19.618 1.00 30.35 O ATOM 779 CB SER A 52 -1.892 -9.502 -17.272 1.00 23.05 C ATOM 780 OG SER A 52 -3.274 -9.765 -17.078 1.00 43.14 O ATOM 0 H SER A 52 0.382 -8.906 -18.194 1.00 62.35 H new ATOM 0 HA SER A 52 -1.714 -10.724 -19.041 1.00 52.52 H new ATOM 0 HB2 SER A 52 -1.302 -10.163 -16.637 1.00 23.05 H new ATOM 0 HB3 SER A 52 -1.668 -8.481 -16.964 1.00 23.05 H new ATOM 0 HG SER A 52 -3.503 -9.633 -16.134 1.00 43.14 H new ATOM 786 N PHE A 53 -3.186 -9.258 -20.445 1.00 44.41 N ATOM 787 CA PHE A 53 -4.135 -8.458 -21.233 1.00 14.01 C ATOM 788 C PHE A 53 -5.550 -8.918 -20.904 1.00 41.32 C ATOM 789 O PHE A 53 -5.791 -10.103 -20.648 1.00 22.31 O ATOM 790 CB PHE A 53 -3.860 -8.591 -22.757 1.00 43.14 C ATOM 791 CG PHE A 53 -2.421 -8.253 -23.145 1.00 34.10 C ATOM 792 CD1 PHE A 53 -1.983 -6.931 -23.179 1.00 23.25 C ATOM 793 CD2 PHE A 53 -1.502 -9.256 -23.456 1.00 42.15 C ATOM 794 CE1 PHE A 53 -0.679 -6.621 -23.517 1.00 50.34 C ATOM 795 CE2 PHE A 53 -0.202 -8.946 -23.791 1.00 11.32 C ATOM 796 CZ PHE A 53 0.209 -7.626 -23.823 1.00 31.34 C ATOM 0 H PHE A 53 -3.302 -10.264 -20.567 1.00 44.41 H new ATOM 0 HA PHE A 53 -4.015 -7.406 -20.975 1.00 14.01 H new ATOM 0 HB2 PHE A 53 -4.084 -9.610 -23.072 1.00 43.14 H new ATOM 0 HB3 PHE A 53 -4.539 -7.934 -23.300 1.00 43.14 H new ATOM 0 HD1 PHE A 53 -2.673 -6.136 -22.938 1.00 23.25 H new ATOM 0 HD2 PHE A 53 -1.814 -10.290 -23.434 1.00 42.15 H new ATOM 0 HE1 PHE A 53 -0.358 -5.590 -23.541 1.00 50.34 H new ATOM 0 HE2 PHE A 53 0.497 -9.735 -24.029 1.00 11.32 H new ATOM 0 HZ PHE A 53 1.228 -7.384 -24.088 1.00 31.34 H new ATOM 806 N THR A 54 -6.467 -7.965 -20.869 1.00 54.12 N ATOM 807 CA THR A 54 -7.903 -8.232 -20.756 1.00 11.33 C ATOM 808 C THR A 54 -8.560 -8.032 -22.133 1.00 60.32 C ATOM 809 O THR A 54 -9.590 -8.624 -22.433 1.00 12.41 O ATOM 810 CB THR A 54 -8.560 -7.319 -19.667 1.00 64.04 C ATOM 811 OG1 THR A 54 -9.961 -7.598 -19.557 1.00 63.32 O ATOM 812 CG2 THR A 54 -8.357 -5.821 -19.955 1.00 51.12 C ATOM 0 H THR A 54 -6.239 -6.972 -20.918 1.00 54.12 H new ATOM 0 HA THR A 54 -8.057 -9.263 -20.438 1.00 11.33 H new ATOM 0 HB THR A 54 -8.062 -7.548 -18.725 1.00 64.04 H new ATOM 0 HG1 THR A 54 -10.357 -7.020 -18.871 1.00 63.32 H new ATOM 0 HG21 THR A 54 -8.832 -5.232 -19.170 1.00 51.12 H new ATOM 0 HG22 THR A 54 -7.291 -5.597 -19.982 1.00 51.12 H new ATOM 0 HG23 THR A 54 -8.805 -5.571 -20.917 1.00 51.12 H new ATOM 820 N GLN A 55 -7.925 -7.207 -22.981 1.00 35.31 N ATOM 821 CA GLN A 55 -8.417 -6.900 -24.326 1.00 2.43 C ATOM 822 C GLN A 55 -7.648 -7.725 -25.363 1.00 14.54 C ATOM 823 O GLN A 55 -6.405 -7.771 -25.330 1.00 62.13 O ATOM 824 CB GLN A 55 -8.277 -5.383 -24.610 1.00 74.23 C ATOM 825 CG GLN A 55 -9.046 -4.478 -23.621 1.00 71.30 C ATOM 826 CD GLN A 55 -10.552 -4.784 -23.544 1.00 3.42 C ATOM 827 OE1 GLN A 55 -11.168 -5.223 -24.515 1.00 14.32 O ATOM 828 NE2 GLN A 55 -11.151 -4.547 -22.393 1.00 72.33 N ATOM 0 H GLN A 55 -7.052 -6.734 -22.748 1.00 35.31 H new ATOM 0 HA GLN A 55 -9.473 -7.163 -24.392 1.00 2.43 H new ATOM 0 HB2 GLN A 55 -7.221 -5.116 -24.583 1.00 74.23 H new ATOM 0 HB3 GLN A 55 -8.631 -5.180 -25.621 1.00 74.23 H new ATOM 0 HG2 GLN A 55 -8.611 -4.588 -22.628 1.00 71.30 H new ATOM 0 HG3 GLN A 55 -8.910 -3.437 -23.914 1.00 71.30 H new ATOM 0 HE21 GLN A 55 -10.616 -4.183 -21.605 1.00 72.33 H new ATOM 0 HE22 GLN A 55 -12.150 -4.728 -22.291 1.00 72.33 H new ATOM 837 N LYS A 56 -8.398 -8.368 -26.279 1.00 14.45 N ATOM 838 CA LYS A 56 -7.827 -9.198 -27.358 1.00 1.43 C ATOM 839 C LYS A 56 -6.986 -8.357 -28.317 1.00 42.53 C ATOM 840 O LYS A 56 -5.990 -8.838 -28.794 1.00 62.33 O ATOM 841 CB LYS A 56 -8.939 -9.973 -28.121 1.00 43.21 C ATOM 842 CG LYS A 56 -10.041 -9.092 -28.743 1.00 44.12 C ATOM 843 CD LYS A 56 -11.065 -9.897 -29.578 1.00 34.44 C ATOM 844 CE LYS A 56 -10.426 -10.611 -30.783 1.00 75.12 C ATOM 845 NZ LYS A 56 -11.455 -11.236 -31.670 1.00 64.11 N ATOM 0 H LYS A 56 -9.417 -8.327 -26.292 1.00 14.45 H new ATOM 0 HA LYS A 56 -7.168 -9.933 -26.895 1.00 1.43 H new ATOM 0 HB2 LYS A 56 -8.473 -10.559 -28.913 1.00 43.21 H new ATOM 0 HB3 LYS A 56 -9.405 -10.679 -27.434 1.00 43.21 H new ATOM 0 HG2 LYS A 56 -10.566 -8.563 -27.948 1.00 44.12 H new ATOM 0 HG3 LYS A 56 -9.578 -8.336 -29.378 1.00 44.12 H new ATOM 0 HD2 LYS A 56 -11.547 -10.636 -28.938 1.00 34.44 H new ATOM 0 HD3 LYS A 56 -11.846 -9.224 -29.933 1.00 34.44 H new ATOM 0 HE2 LYS A 56 -9.837 -9.897 -31.358 1.00 75.12 H new ATOM 0 HE3 LYS A 56 -9.738 -11.378 -30.428 1.00 75.12 H new ATOM 0 HZ1 LYS A 56 -10.985 -11.707 -32.469 1.00 64.11 H new ATOM 0 HZ2 LYS A 56 -12.001 -11.936 -31.129 1.00 64.11 H new ATOM 0 HZ3 LYS A 56 -12.096 -10.500 -32.030 1.00 64.11 H new ATOM 859 N GLY A 57 -7.373 -7.088 -28.548 1.00 13.02 N ATOM 860 CA GLY A 57 -6.615 -6.185 -29.431 1.00 73.42 C ATOM 861 C GLY A 57 -5.170 -5.984 -28.974 1.00 25.40 C ATOM 862 O GLY A 57 -4.242 -5.930 -29.795 1.00 60.31 O ATOM 0 H GLY A 57 -8.205 -6.667 -28.135 1.00 13.02 H new ATOM 0 HA2 GLY A 57 -6.618 -6.588 -30.444 1.00 73.42 H new ATOM 0 HA3 GLY A 57 -7.116 -5.218 -29.471 1.00 73.42 H new ATOM 866 N ASN A 58 -4.988 -5.910 -27.646 1.00 60.04 N ATOM 867 CA ASN A 58 -3.668 -5.725 -27.012 1.00 41.32 C ATOM 868 C ASN A 58 -2.841 -7.027 -27.054 1.00 64.43 C ATOM 869 O ASN A 58 -1.615 -6.980 -27.237 1.00 72.32 O ATOM 870 CB ASN A 58 -3.857 -5.232 -25.556 1.00 65.41 C ATOM 871 CG ASN A 58 -4.512 -3.843 -25.442 1.00 43.13 C ATOM 872 OD1 ASN A 58 -5.321 -3.599 -24.552 1.00 32.41 O ATOM 873 ND2 ASN A 58 -4.138 -2.901 -26.309 1.00 1.25 N ATOM 0 H ASN A 58 -5.755 -5.977 -26.977 1.00 60.04 H new ATOM 0 HA ASN A 58 -3.112 -4.972 -27.571 1.00 41.32 H new ATOM 0 HB2 ASN A 58 -4.468 -5.955 -25.015 1.00 65.41 H new ATOM 0 HB3 ASN A 58 -2.885 -5.205 -25.064 1.00 65.41 H new ATOM 0 HD21 ASN A 58 -4.526 -1.960 -26.238 1.00 1.25 H new ATOM 0 HD22 ASN A 58 -3.464 -3.121 -27.043 1.00 1.25 H new ATOM 880 N LEU A 59 -3.520 -8.181 -26.878 1.00 32.32 N ATOM 881 CA LEU A 59 -2.871 -9.509 -26.962 1.00 23.14 C ATOM 882 C LEU A 59 -2.410 -9.802 -28.403 1.00 1.03 C ATOM 883 O LEU A 59 -1.263 -10.188 -28.631 1.00 25.33 O ATOM 884 CB LEU A 59 -3.826 -10.649 -26.498 1.00 72.33 C ATOM 885 CG LEU A 59 -3.220 -12.100 -26.555 1.00 4.14 C ATOM 886 CD1 LEU A 59 -2.124 -12.307 -25.485 1.00 31.02 C ATOM 887 CD2 LEU A 59 -4.314 -13.187 -26.470 1.00 1.00 C ATOM 0 H LEU A 59 -4.519 -8.220 -26.676 1.00 32.32 H new ATOM 0 HA LEU A 59 -2.008 -9.480 -26.296 1.00 23.14 H new ATOM 0 HB2 LEU A 59 -4.139 -10.444 -25.474 1.00 72.33 H new ATOM 0 HB3 LEU A 59 -4.723 -10.623 -27.117 1.00 72.33 H new ATOM 0 HG LEU A 59 -2.742 -12.205 -27.529 1.00 4.14 H new ATOM 0 HD11 LEU A 59 -1.731 -13.321 -25.558 1.00 31.02 H new ATOM 0 HD12 LEU A 59 -1.317 -11.593 -25.648 1.00 31.02 H new ATOM 0 HD13 LEU A 59 -2.550 -12.153 -24.493 1.00 31.02 H new ATOM 0 HD21 LEU A 59 -3.851 -14.173 -26.513 1.00 1.00 H new ATOM 0 HD22 LEU A 59 -4.859 -13.082 -25.532 1.00 1.00 H new ATOM 0 HD23 LEU A 59 -5.005 -13.074 -27.305 1.00 1.00 H new ATOM 899 N LEU A 60 -3.336 -9.602 -29.360 1.00 75.04 N ATOM 900 CA LEU A 60 -3.127 -9.889 -30.791 1.00 14.32 C ATOM 901 C LEU A 60 -1.978 -9.049 -31.347 1.00 2.11 C ATOM 902 O LEU A 60 -1.211 -9.521 -32.190 1.00 34.40 O ATOM 903 CB LEU A 60 -4.424 -9.624 -31.613 1.00 23.43 C ATOM 904 CG LEU A 60 -5.662 -10.527 -31.306 1.00 32.41 C ATOM 905 CD1 LEU A 60 -6.830 -10.221 -32.279 1.00 41.04 C ATOM 906 CD2 LEU A 60 -5.292 -12.024 -31.311 1.00 63.22 C ATOM 0 H LEU A 60 -4.264 -9.231 -29.157 1.00 75.04 H new ATOM 0 HA LEU A 60 -2.871 -10.944 -30.882 1.00 14.32 H new ATOM 0 HB2 LEU A 60 -4.716 -8.586 -31.457 1.00 23.43 H new ATOM 0 HB3 LEU A 60 -4.182 -9.731 -32.670 1.00 23.43 H new ATOM 0 HG LEU A 60 -6.002 -10.289 -30.298 1.00 32.41 H new ATOM 0 HD11 LEU A 60 -7.678 -10.864 -32.043 1.00 41.04 H new ATOM 0 HD12 LEU A 60 -7.126 -9.177 -32.176 1.00 41.04 H new ATOM 0 HD13 LEU A 60 -6.508 -10.407 -33.304 1.00 41.04 H new ATOM 0 HD21 LEU A 60 -6.179 -12.619 -31.094 1.00 63.22 H new ATOM 0 HD22 LEU A 60 -4.902 -12.299 -32.291 1.00 63.22 H new ATOM 0 HD23 LEU A 60 -4.533 -12.214 -30.552 1.00 63.22 H new ATOM 918 N ARG A 61 -1.885 -7.795 -30.863 1.00 33.25 N ATOM 919 CA ARG A 61 -0.761 -6.904 -31.174 1.00 13.41 C ATOM 920 C ARG A 61 0.555 -7.517 -30.662 1.00 5.01 C ATOM 921 O ARG A 61 1.475 -7.735 -31.435 1.00 63.25 O ATOM 922 CB ARG A 61 -0.983 -5.503 -30.529 1.00 52.24 C ATOM 923 CG ARG A 61 0.208 -4.532 -30.704 1.00 62.41 C ATOM 924 CD ARG A 61 0.026 -3.201 -29.952 1.00 71.11 C ATOM 925 NE ARG A 61 -1.093 -2.389 -30.466 1.00 45.05 N ATOM 926 CZ ARG A 61 -1.666 -1.360 -29.802 1.00 14.34 C ATOM 927 NH1 ARG A 61 -1.246 -0.999 -28.587 1.00 10.32 N ATOM 928 NH2 ARG A 61 -2.645 -0.674 -30.383 1.00 31.33 N ATOM 0 H ARG A 61 -2.585 -7.377 -30.249 1.00 33.25 H new ATOM 0 HA ARG A 61 -0.701 -6.784 -32.256 1.00 13.41 H new ATOM 0 HB2 ARG A 61 -1.874 -5.051 -30.965 1.00 52.24 H new ATOM 0 HB3 ARG A 61 -1.180 -5.632 -29.465 1.00 52.24 H new ATOM 0 HG2 ARG A 61 1.118 -5.018 -30.353 1.00 62.41 H new ATOM 0 HG3 ARG A 61 0.346 -4.325 -31.765 1.00 62.41 H new ATOM 0 HD2 ARG A 61 -0.140 -3.409 -28.895 1.00 71.11 H new ATOM 0 HD3 ARG A 61 0.947 -2.623 -30.022 1.00 71.11 H new ATOM 0 HE ARG A 61 -1.461 -2.620 -31.389 1.00 45.05 H new ATOM 0 HH11 ARG A 61 -0.479 -1.503 -28.142 1.00 10.32 H new ATOM 0 HH12 ARG A 61 -1.692 -0.220 -28.104 1.00 10.32 H new ATOM 0 HH21 ARG A 61 -2.957 -0.926 -31.321 1.00 31.33 H new ATOM 0 HH22 ARG A 61 -3.084 0.104 -29.891 1.00 31.33 H new ATOM 942 N HIS A 62 0.580 -7.835 -29.358 1.00 45.45 N ATOM 943 CA HIS A 62 1.785 -8.292 -28.629 1.00 44.35 C ATOM 944 C HIS A 62 2.402 -9.566 -29.254 1.00 64.03 C ATOM 945 O HIS A 62 3.608 -9.606 -29.549 1.00 24.25 O ATOM 946 CB HIS A 62 1.396 -8.539 -27.147 1.00 63.50 C ATOM 947 CG HIS A 62 2.499 -9.034 -26.244 1.00 53.43 C ATOM 948 ND1 HIS A 62 3.226 -8.221 -25.408 1.00 10.05 N ATOM 949 CD2 HIS A 62 2.955 -10.291 -26.024 1.00 14.14 C ATOM 950 CE1 HIS A 62 4.082 -8.988 -24.725 1.00 2.41 C ATOM 951 NE2 HIS A 62 3.960 -10.256 -25.059 1.00 52.12 N ATOM 0 H HIS A 62 -0.249 -7.782 -28.766 1.00 45.45 H new ATOM 0 HA HIS A 62 2.550 -7.518 -28.696 1.00 44.35 H new ATOM 0 HB2 HIS A 62 1.007 -7.608 -26.735 1.00 63.50 H new ATOM 0 HB3 HIS A 62 0.582 -9.263 -27.122 1.00 63.50 H new ATOM 0 HD1 HIS A 62 3.129 -7.209 -25.323 1.00 10.05 H new ATOM 0 HD2 HIS A 62 2.596 -11.181 -26.519 1.00 14.14 H new ATOM 0 HE1 HIS A 62 4.784 -8.615 -23.993 1.00 2.41 H new ATOM 959 N ILE A 63 1.560 -10.593 -29.451 1.00 34.44 N ATOM 960 CA ILE A 63 1.987 -11.905 -29.989 1.00 2.41 C ATOM 961 C ILE A 63 2.464 -11.780 -31.455 1.00 40.05 C ATOM 962 O ILE A 63 3.283 -12.581 -31.929 1.00 1.42 O ATOM 963 CB ILE A 63 0.837 -12.981 -29.868 1.00 43.43 C ATOM 964 CG1 ILE A 63 -0.403 -12.608 -30.751 1.00 53.31 C ATOM 965 CG2 ILE A 63 0.425 -13.163 -28.391 1.00 52.14 C ATOM 966 CD1 ILE A 63 -1.546 -13.621 -30.735 1.00 1.43 C ATOM 0 H ILE A 63 0.563 -10.542 -29.243 1.00 34.44 H new ATOM 0 HA ILE A 63 2.829 -12.244 -29.385 1.00 2.41 H new ATOM 0 HB ILE A 63 1.227 -13.928 -30.242 1.00 43.43 H new ATOM 0 HG12 ILE A 63 -0.789 -11.645 -30.417 1.00 53.31 H new ATOM 0 HG13 ILE A 63 -0.069 -12.478 -31.780 1.00 53.31 H new ATOM 0 HG21 ILE A 63 -0.368 -13.907 -28.324 1.00 52.14 H new ATOM 0 HG22 ILE A 63 1.286 -13.497 -27.812 1.00 52.14 H new ATOM 0 HG23 ILE A 63 0.066 -12.214 -27.994 1.00 52.14 H new ATOM 0 HD11 ILE A 63 -2.353 -13.269 -31.377 1.00 1.43 H new ATOM 0 HD12 ILE A 63 -1.185 -14.582 -31.100 1.00 1.43 H new ATOM 0 HD13 ILE A 63 -1.916 -13.736 -29.716 1.00 1.43 H new ATOM 978 N LYS A 64 1.923 -10.769 -32.159 1.00 40.14 N ATOM 979 CA LYS A 64 2.314 -10.434 -33.534 1.00 65.04 C ATOM 980 C LYS A 64 3.702 -9.753 -33.544 1.00 64.12 C ATOM 981 O LYS A 64 4.544 -10.068 -34.391 1.00 24.03 O ATOM 982 CB LYS A 64 1.234 -9.512 -34.155 1.00 34.11 C ATOM 983 CG LYS A 64 1.435 -9.158 -35.644 1.00 2.51 C ATOM 984 CD LYS A 64 0.471 -8.049 -36.133 1.00 35.32 C ATOM 985 CE LYS A 64 0.674 -6.726 -35.378 1.00 22.01 C ATOM 986 NZ LYS A 64 -0.228 -5.658 -35.881 1.00 51.25 N ATOM 0 H LYS A 64 1.197 -10.159 -31.784 1.00 40.14 H new ATOM 0 HA LYS A 64 2.388 -11.343 -34.130 1.00 65.04 H new ATOM 0 HB2 LYS A 64 0.263 -9.993 -34.042 1.00 34.11 H new ATOM 0 HB3 LYS A 64 1.199 -8.586 -33.581 1.00 34.11 H new ATOM 0 HG2 LYS A 64 2.464 -8.833 -35.800 1.00 2.51 H new ATOM 0 HG3 LYS A 64 1.288 -10.053 -36.248 1.00 2.51 H new ATOM 0 HD2 LYS A 64 0.623 -7.883 -37.200 1.00 35.32 H new ATOM 0 HD3 LYS A 64 -0.559 -8.383 -36.006 1.00 35.32 H new ATOM 0 HE2 LYS A 64 0.493 -6.883 -34.315 1.00 22.01 H new ATOM 0 HE3 LYS A 64 1.710 -6.404 -35.481 1.00 22.01 H new ATOM 0 HZ1 LYS A 64 -0.060 -4.782 -35.346 1.00 51.25 H new ATOM 0 HZ2 LYS A 64 -0.038 -5.490 -36.890 1.00 51.25 H new ATOM 0 HZ3 LYS A 64 -1.218 -5.954 -35.760 1.00 51.25 H new ATOM 1000 N LEU A 65 3.931 -8.843 -32.563 1.00 51.10 N ATOM 1001 CA LEU A 65 5.203 -8.085 -32.422 1.00 14.54 C ATOM 1002 C LEU A 65 6.390 -9.019 -32.101 1.00 40.14 C ATOM 1003 O LEU A 65 7.541 -8.699 -32.413 1.00 32.31 O ATOM 1004 CB LEU A 65 5.095 -6.994 -31.313 1.00 75.02 C ATOM 1005 CG LEU A 65 3.997 -5.898 -31.492 1.00 12.33 C ATOM 1006 CD1 LEU A 65 4.011 -4.891 -30.322 1.00 3.15 C ATOM 1007 CD2 LEU A 65 4.117 -5.180 -32.848 1.00 13.22 C ATOM 0 H LEU A 65 3.241 -8.614 -31.848 1.00 51.10 H new ATOM 0 HA LEU A 65 5.384 -7.602 -33.382 1.00 14.54 H new ATOM 0 HB2 LEU A 65 4.919 -7.496 -30.362 1.00 75.02 H new ATOM 0 HB3 LEU A 65 6.061 -6.495 -31.236 1.00 75.02 H new ATOM 0 HG LEU A 65 3.033 -6.407 -31.482 1.00 12.33 H new ATOM 0 HD11 LEU A 65 3.235 -4.142 -30.478 1.00 3.15 H new ATOM 0 HD12 LEU A 65 3.824 -5.418 -29.386 1.00 3.15 H new ATOM 0 HD13 LEU A 65 4.984 -4.401 -30.275 1.00 3.15 H new ATOM 0 HD21 LEU A 65 3.334 -4.426 -32.931 1.00 13.22 H new ATOM 0 HD22 LEU A 65 5.093 -4.700 -32.920 1.00 13.22 H new ATOM 0 HD23 LEU A 65 4.009 -5.905 -33.655 1.00 13.22 H new ATOM 1019 N HIS A 66 6.089 -10.174 -31.455 1.00 24.42 N ATOM 1020 CA HIS A 66 7.094 -11.230 -31.156 1.00 11.22 C ATOM 1021 C HIS A 66 7.687 -11.829 -32.439 1.00 43.13 C ATOM 1022 O HIS A 66 8.880 -12.128 -32.508 1.00 73.41 O ATOM 1023 CB HIS A 66 6.480 -12.355 -30.274 1.00 23.34 C ATOM 1024 CG HIS A 66 6.291 -11.963 -28.833 1.00 3.10 C ATOM 1025 ND1 HIS A 66 7.185 -11.192 -28.116 1.00 44.44 N ATOM 1026 CD2 HIS A 66 5.342 -12.347 -27.949 1.00 1.23 C ATOM 1027 CE1 HIS A 66 6.763 -11.126 -26.859 1.00 35.34 C ATOM 1028 NE2 HIS A 66 5.637 -11.811 -26.696 1.00 12.12 N ATOM 0 H HIS A 66 5.150 -10.400 -31.128 1.00 24.42 H new ATOM 0 HA HIS A 66 7.902 -10.753 -30.601 1.00 11.22 H new ATOM 0 HB2 HIS A 66 5.516 -12.645 -30.691 1.00 23.34 H new ATOM 0 HB3 HIS A 66 7.125 -13.233 -30.320 1.00 23.34 H new ATOM 0 HD2 HIS A 66 4.490 -12.970 -28.178 1.00 1.23 H new ATOM 0 HE1 HIS A 66 7.269 -10.586 -26.072 1.00 35.34 H new ATOM 0 HE2 HIS A 66 5.101 -11.922 -25.835 1.00 12.12 H new