USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 CYS SG : rot -95:sc= -0.539 USER MOD Set 1.2: A 48 GLN : amide:sc= 0.309 K(o=-5,f=-6.9) USER MOD Set 1.3: A 49 CYS SG : rot 99:sc= -2.03! USER MOD Set 1.4: A 62 HIS : no HD1:sc= 0.194 K(o=-5,f=-18!) USER MOD Set 1.5: A 66 HIS : no HE2:sc= -2.97 K(o=-5,f=-11) 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=-0.00953 X(o=-0.0095,f=-0.0057) USER MOD Single : A 47 ASN : amide:sc= -0.0142 X(o=-0.014,f=-0.24) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.0646 X(o=-0.065,f=-0.39) USER MOD Single : A 56 LYS NZ :NH3+ 172:sc= -0.0091 (180deg=-0.118) USER MOD Single : A 58 ASN : amide:sc= -0.832 K(o=-0.83,f=-3!) USER MOD Single : A 64 LYS NZ :NH3+ 169:sc=-0.00184 (180deg=-0.135) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -22.563 -22.995 -6.594 1.00 30.11 N ATOM 435 CA VAL A 30 -21.438 -23.917 -6.868 1.00 52.02 C ATOM 436 C VAL A 30 -21.486 -24.496 -8.298 1.00 73.02 C ATOM 437 O VAL A 30 -20.439 -24.781 -8.876 1.00 20.23 O ATOM 438 CB VAL A 30 -21.384 -25.096 -5.824 1.00 41.34 C ATOM 439 CG1 VAL A 30 -21.036 -24.569 -4.416 1.00 71.22 C ATOM 440 CG2 VAL A 30 -22.708 -25.904 -5.811 1.00 44.15 C ATOM 0 HA VAL A 30 -20.532 -23.318 -6.774 1.00 52.02 H new ATOM 0 HB VAL A 30 -20.591 -25.777 -6.133 1.00 41.34 H new ATOM 0 HG11 VAL A 30 -21.005 -25.402 -3.713 1.00 71.22 H new ATOM 0 HG12 VAL A 30 -20.063 -24.079 -4.441 1.00 71.22 H new ATOM 0 HG13 VAL A 30 -21.794 -23.854 -4.098 1.00 71.22 H new ATOM 0 HG21 VAL A 30 -22.636 -26.709 -5.080 1.00 44.15 H new ATOM 0 HG22 VAL A 30 -23.534 -25.245 -5.544 1.00 44.15 H new ATOM 0 HG23 VAL A 30 -22.886 -26.327 -6.800 1.00 44.15 H new ATOM 450 N LEU A 31 -22.707 -24.641 -8.851 1.00 54.23 N ATOM 451 CA LEU A 31 -22.917 -25.143 -10.220 1.00 42.11 C ATOM 452 C LEU A 31 -22.286 -24.190 -11.248 1.00 14.31 C ATOM 453 O LEU A 31 -21.501 -24.620 -12.083 1.00 44.12 O ATOM 454 CB LEU A 31 -24.433 -25.296 -10.509 1.00 41.24 C ATOM 455 CG LEU A 31 -24.820 -25.745 -11.962 1.00 45.44 C ATOM 456 CD1 LEU A 31 -24.318 -27.173 -12.276 1.00 45.31 C ATOM 457 CD2 LEU A 31 -26.339 -25.603 -12.204 1.00 31.45 C ATOM 0 H LEU A 31 -23.572 -24.413 -8.361 1.00 54.23 H new ATOM 0 HA LEU A 31 -22.437 -26.118 -10.304 1.00 42.11 H new ATOM 0 HB2 LEU A 31 -24.844 -26.020 -9.806 1.00 41.24 H new ATOM 0 HB3 LEU A 31 -24.919 -24.342 -10.305 1.00 41.24 H new ATOM 0 HG LEU A 31 -24.314 -25.075 -12.657 1.00 45.44 H new ATOM 0 HD11 LEU A 31 -24.607 -27.445 -13.291 1.00 45.31 H new ATOM 0 HD12 LEU A 31 -23.232 -27.205 -12.187 1.00 45.31 H new ATOM 0 HD13 LEU A 31 -24.761 -27.877 -11.572 1.00 45.31 H new ATOM 0 HD21 LEU A 31 -26.577 -25.921 -13.219 1.00 31.45 H new ATOM 0 HD22 LEU A 31 -26.881 -26.226 -11.492 1.00 31.45 H new ATOM 0 HD23 LEU A 31 -26.633 -24.562 -12.072 1.00 31.45 H new ATOM 469 N MET A 32 -22.625 -22.891 -11.127 1.00 22.35 N ATOM 470 CA MET A 32 -22.188 -21.834 -12.063 1.00 33.23 C ATOM 471 C MET A 32 -20.658 -21.665 -12.050 1.00 21.13 C ATOM 472 O MET A 32 -20.025 -21.537 -13.102 1.00 73.41 O ATOM 473 CB MET A 32 -22.881 -20.493 -11.694 1.00 32.42 C ATOM 474 CG MET A 32 -22.459 -19.288 -12.547 1.00 12.40 C ATOM 475 SD MET A 32 -23.276 -17.770 -12.027 1.00 21.43 S ATOM 476 CE MET A 32 -22.541 -16.561 -13.120 1.00 64.20 C ATOM 0 H MET A 32 -23.214 -22.542 -10.371 1.00 22.35 H new ATOM 0 HA MET A 32 -22.477 -22.129 -13.072 1.00 33.23 H new ATOM 0 HB2 MET A 32 -23.960 -20.622 -11.783 1.00 32.42 H new ATOM 0 HB3 MET A 32 -22.672 -20.269 -10.648 1.00 32.42 H new ATOM 0 HG2 MET A 32 -21.379 -19.158 -12.481 1.00 12.40 H new ATOM 0 HG3 MET A 32 -22.693 -19.485 -13.593 1.00 12.40 H new ATOM 0 HE1 MET A 32 -22.957 -15.577 -12.906 1.00 64.20 H new ATOM 0 HE2 MET A 32 -21.462 -16.540 -12.966 1.00 64.20 H new ATOM 0 HE3 MET A 32 -22.755 -16.828 -14.155 1.00 64.20 H new ATOM 486 N VAL A 33 -20.084 -21.698 -10.839 1.00 4.33 N ATOM 487 CA VAL A 33 -18.643 -21.491 -10.625 1.00 63.24 C ATOM 488 C VAL A 33 -17.837 -22.706 -11.133 1.00 62.35 C ATOM 489 O VAL A 33 -16.789 -22.542 -11.772 1.00 13.54 O ATOM 490 CB VAL A 33 -18.343 -21.225 -9.105 1.00 61.23 C ATOM 491 CG1 VAL A 33 -16.849 -20.908 -8.855 1.00 71.22 C ATOM 492 CG2 VAL A 33 -19.244 -20.099 -8.549 1.00 22.21 C ATOM 0 H VAL A 33 -20.605 -21.869 -9.979 1.00 4.33 H new ATOM 0 HA VAL A 33 -18.335 -20.614 -11.194 1.00 63.24 H new ATOM 0 HB VAL A 33 -18.574 -22.145 -8.568 1.00 61.23 H new ATOM 0 HG11 VAL A 33 -16.688 -20.731 -7.792 1.00 71.22 H new ATOM 0 HG12 VAL A 33 -16.239 -21.751 -9.179 1.00 71.22 H new ATOM 0 HG13 VAL A 33 -16.567 -20.018 -9.418 1.00 71.22 H new ATOM 0 HG21 VAL A 33 -19.015 -19.936 -7.496 1.00 22.21 H new ATOM 0 HG22 VAL A 33 -19.063 -19.180 -9.106 1.00 22.21 H new ATOM 0 HG23 VAL A 33 -20.290 -20.386 -8.653 1.00 22.21 H new ATOM 502 N HIS A 34 -18.364 -23.922 -10.876 1.00 11.44 N ATOM 503 CA HIS A 34 -17.729 -25.188 -11.313 1.00 21.15 C ATOM 504 C HIS A 34 -17.883 -25.381 -12.838 1.00 43.02 C ATOM 505 O HIS A 34 -17.050 -26.025 -13.478 1.00 42.43 O ATOM 506 CB HIS A 34 -18.347 -26.386 -10.547 1.00 25.22 C ATOM 507 CG HIS A 34 -17.694 -27.720 -10.827 1.00 41.03 C ATOM 508 ND1 HIS A 34 -18.194 -28.627 -11.731 1.00 61.20 N ATOM 509 CD2 HIS A 34 -16.579 -28.295 -10.314 1.00 34.43 C ATOM 510 CE1 HIS A 34 -17.418 -29.689 -11.765 1.00 10.15 C ATOM 511 NE2 HIS A 34 -16.435 -29.510 -10.917 1.00 33.40 N ATOM 0 H HIS A 34 -19.236 -24.056 -10.363 1.00 11.44 H new ATOM 0 HA HIS A 34 -16.664 -25.138 -11.085 1.00 21.15 H new ATOM 0 HB2 HIS A 34 -18.287 -26.185 -9.477 1.00 25.22 H new ATOM 0 HB3 HIS A 34 -19.405 -26.455 -10.800 1.00 25.22 H new ATOM 0 HD2 HIS A 34 -15.926 -27.870 -9.566 1.00 34.43 H new ATOM 0 HE1 HIS A 34 -17.566 -30.560 -12.386 1.00 10.15 H new ATOM 0 HE2 HIS A 34 -15.682 -30.174 -10.737 1.00 33.40 H new ATOM 520 N LYS A 35 -18.965 -24.806 -13.395 1.00 72.41 N ATOM 521 CA LYS A 35 -19.246 -24.804 -14.847 1.00 4.54 C ATOM 522 C LYS A 35 -18.216 -23.927 -15.575 1.00 41.45 C ATOM 523 O LYS A 35 -17.677 -24.324 -16.607 1.00 25.43 O ATOM 524 CB LYS A 35 -20.720 -24.332 -15.100 1.00 41.41 C ATOM 525 CG LYS A 35 -21.172 -24.159 -16.586 1.00 3.33 C ATOM 526 CD LYS A 35 -20.882 -22.744 -17.153 1.00 12.50 C ATOM 527 CE LYS A 35 -21.357 -22.567 -18.600 1.00 13.25 C ATOM 528 NZ LYS A 35 -20.978 -21.233 -19.139 1.00 24.11 N ATOM 0 H LYS A 35 -19.677 -24.324 -12.846 1.00 72.41 H new ATOM 0 HA LYS A 35 -19.154 -25.813 -15.249 1.00 4.54 H new ATOM 0 HB2 LYS A 35 -21.390 -25.049 -14.625 1.00 41.41 H new ATOM 0 HB3 LYS A 35 -20.861 -23.378 -14.591 1.00 41.41 H new ATOM 0 HG2 LYS A 35 -20.664 -24.901 -17.202 1.00 3.33 H new ATOM 0 HG3 LYS A 35 -22.241 -24.361 -16.660 1.00 3.33 H new ATOM 0 HD2 LYS A 35 -21.370 -22.000 -16.523 1.00 12.50 H new ATOM 0 HD3 LYS A 35 -19.810 -22.551 -17.103 1.00 12.50 H new ATOM 0 HE2 LYS A 35 -20.925 -23.349 -19.224 1.00 13.25 H new ATOM 0 HE3 LYS A 35 -22.440 -22.685 -18.646 1.00 13.25 H new ATOM 0 HZ1 LYS A 35 -21.314 -21.146 -20.119 1.00 24.11 H new ATOM 0 HZ2 LYS A 35 -21.411 -20.488 -18.557 1.00 24.11 H new ATOM 0 HZ3 LYS A 35 -19.943 -21.131 -19.118 1.00 24.11 H new ATOM 542 N ARG A 36 -17.952 -22.737 -15.007 1.00 73.42 N ATOM 543 CA ARG A 36 -16.937 -21.803 -15.525 1.00 40.44 C ATOM 544 C ARG A 36 -15.513 -22.377 -15.348 1.00 72.42 C ATOM 545 O ARG A 36 -14.610 -22.123 -16.156 1.00 43.33 O ATOM 546 CB ARG A 36 -17.052 -20.430 -14.812 1.00 51.30 C ATOM 547 CG ARG A 36 -16.033 -19.387 -15.315 1.00 53.05 C ATOM 548 CD ARG A 36 -16.087 -18.055 -14.559 1.00 53.43 C ATOM 549 NE ARG A 36 -15.040 -17.131 -15.043 1.00 13.52 N ATOM 550 CZ ARG A 36 -15.182 -15.810 -15.213 1.00 0.03 C ATOM 551 NH1 ARG A 36 -16.344 -15.202 -14.955 1.00 11.31 N ATOM 552 NH2 ARG A 36 -14.154 -15.102 -15.663 1.00 3.12 N ATOM 0 H ARG A 36 -18.436 -22.396 -14.176 1.00 73.42 H new ATOM 0 HA ARG A 36 -17.119 -21.665 -16.591 1.00 40.44 H new ATOM 0 HB2 ARG A 36 -18.060 -20.039 -14.954 1.00 51.30 H new ATOM 0 HB3 ARG A 36 -16.914 -20.574 -13.740 1.00 51.30 H new ATOM 0 HG2 ARG A 36 -15.029 -19.803 -15.229 1.00 53.05 H new ATOM 0 HG3 ARG A 36 -16.211 -19.200 -16.374 1.00 53.05 H new ATOM 0 HD2 ARG A 36 -17.068 -17.599 -14.688 1.00 53.43 H new ATOM 0 HD3 ARG A 36 -15.956 -18.233 -13.492 1.00 53.43 H new ATOM 0 HE ARG A 36 -14.130 -17.534 -15.267 1.00 13.52 H new ATOM 0 HH11 ARG A 36 -17.141 -15.745 -14.623 1.00 11.31 H new ATOM 0 HH12 ARG A 36 -16.434 -14.195 -15.090 1.00 11.31 H new ATOM 0 HH21 ARG A 36 -13.270 -15.565 -15.875 1.00 3.12 H new ATOM 0 HH22 ARG A 36 -14.248 -14.095 -15.797 1.00 3.12 H new ATOM 566 N SER A 37 -15.335 -23.156 -14.276 1.00 73.25 N ATOM 567 CA SER A 37 -14.078 -23.861 -13.998 1.00 33.42 C ATOM 568 C SER A 37 -13.886 -25.029 -14.986 1.00 61.44 C ATOM 569 O SER A 37 -12.752 -25.422 -15.279 1.00 2.21 O ATOM 570 CB SER A 37 -14.070 -24.350 -12.534 1.00 62.24 C ATOM 571 OG SER A 37 -12.870 -25.029 -12.204 1.00 22.33 O ATOM 0 H SER A 37 -16.059 -23.316 -13.575 1.00 73.25 H new ATOM 0 HA SER A 37 -13.241 -23.177 -14.134 1.00 33.42 H new ATOM 0 HB2 SER A 37 -14.199 -23.498 -11.867 1.00 62.24 H new ATOM 0 HB3 SER A 37 -14.919 -25.014 -12.370 1.00 62.24 H new ATOM 0 HG SER A 37 -12.905 -25.320 -11.269 1.00 22.33 H new ATOM 669 N PHE A 44 -6.603 -13.964 -22.440 1.00 4.51 N ATOM 670 CA PHE A 44 -5.646 -13.321 -23.336 1.00 20.43 C ATOM 671 C PHE A 44 -4.533 -12.654 -22.516 1.00 4.30 C ATOM 672 O PHE A 44 -4.727 -11.579 -21.987 1.00 33.02 O ATOM 673 CB PHE A 44 -6.378 -12.295 -24.248 1.00 51.50 C ATOM 674 CG PHE A 44 -7.444 -12.919 -25.147 1.00 62.21 C ATOM 675 CD1 PHE A 44 -7.078 -13.657 -26.279 1.00 11.44 C ATOM 676 CD2 PHE A 44 -8.804 -12.808 -24.848 1.00 33.22 C ATOM 677 CE1 PHE A 44 -8.038 -14.229 -27.094 1.00 12.43 C ATOM 678 CE2 PHE A 44 -9.760 -13.382 -25.665 1.00 4.32 C ATOM 679 CZ PHE A 44 -9.378 -14.106 -26.780 1.00 33.21 C ATOM 0 HA PHE A 44 -5.186 -14.071 -23.980 1.00 20.43 H new ATOM 0 HB2 PHE A 44 -6.844 -11.534 -23.622 1.00 51.50 H new ATOM 0 HB3 PHE A 44 -5.642 -11.787 -24.872 1.00 51.50 H new ATOM 0 HD1 PHE A 44 -6.032 -13.781 -26.519 1.00 11.44 H new ATOM 0 HD2 PHE A 44 -9.113 -12.266 -23.966 1.00 33.22 H new ATOM 0 HE1 PHE A 44 -7.740 -14.773 -27.978 1.00 12.43 H new ATOM 0 HE2 PHE A 44 -10.808 -13.265 -25.432 1.00 4.32 H new ATOM 0 HZ PHE A 44 -10.125 -14.574 -27.404 1.00 33.21 H new ATOM 689 N HIS A 45 -3.396 -13.352 -22.355 1.00 44.32 N ATOM 690 CA HIS A 45 -2.220 -12.834 -21.619 1.00 43.01 C ATOM 691 C HIS A 45 -0.921 -13.281 -22.300 1.00 54.52 C ATOM 692 O HIS A 45 -0.843 -14.403 -22.822 1.00 24.15 O ATOM 693 CB HIS A 45 -2.261 -13.283 -20.128 1.00 63.20 C ATOM 694 CG HIS A 45 -2.442 -14.772 -19.896 1.00 40.13 C ATOM 695 ND1 HIS A 45 -3.603 -15.315 -19.372 1.00 42.14 N ATOM 696 CD2 HIS A 45 -1.608 -15.829 -20.090 1.00 54.33 C ATOM 697 CE1 HIS A 45 -3.472 -16.624 -19.260 1.00 3.31 C ATOM 698 NE2 HIS A 45 -2.276 -16.956 -19.689 1.00 22.21 N ATOM 0 H HIS A 45 -3.262 -14.291 -22.730 1.00 44.32 H new ATOM 0 HA HIS A 45 -2.251 -11.745 -21.638 1.00 43.01 H new ATOM 0 HB2 HIS A 45 -1.335 -12.969 -19.647 1.00 63.20 H new ATOM 0 HB3 HIS A 45 -3.074 -12.754 -19.630 1.00 63.20 H new ATOM 0 HD2 HIS A 45 -0.604 -15.787 -20.487 1.00 54.33 H new ATOM 0 HE1 HIS A 45 -4.220 -17.305 -18.881 1.00 3.31 H new ATOM 0 HE2 HIS A 45 -1.903 -17.905 -19.719 1.00 22.21 H new ATOM 707 N CYS A 46 0.085 -12.396 -22.313 1.00 4.13 N ATOM 708 CA CYS A 46 1.418 -12.720 -22.824 1.00 41.31 C ATOM 709 C CYS A 46 2.255 -13.301 -21.681 1.00 55.11 C ATOM 710 O CYS A 46 2.953 -12.576 -20.963 1.00 53.21 O ATOM 711 CB CYS A 46 2.091 -11.477 -23.440 1.00 30.21 C ATOM 712 SG CYS A 46 3.693 -11.812 -24.242 1.00 50.20 S ATOM 0 H CYS A 46 -0.005 -11.439 -21.970 1.00 4.13 H new ATOM 0 HA CYS A 46 1.335 -13.461 -23.619 1.00 41.31 H new ATOM 0 HB2 CYS A 46 1.415 -11.038 -24.174 1.00 30.21 H new ATOM 0 HB3 CYS A 46 2.238 -10.733 -22.658 1.00 30.21 H new ATOM 0 HG CYS A 46 4.657 -11.573 -23.403 1.00 50.20 H new ATOM 717 N ASN A 47 2.113 -14.620 -21.486 1.00 25.31 N ATOM 718 CA ASN A 47 2.874 -15.386 -20.478 1.00 4.41 C ATOM 719 C ASN A 47 4.376 -15.433 -20.837 1.00 15.11 C ATOM 720 O ASN A 47 5.224 -15.637 -19.964 1.00 12.05 O ATOM 721 CB ASN A 47 2.296 -16.817 -20.359 1.00 70.11 C ATOM 722 CG ASN A 47 2.398 -17.618 -21.663 1.00 65.53 C ATOM 723 OD1 ASN A 47 1.528 -17.527 -22.532 1.00 23.13 O ATOM 724 ND2 ASN A 47 3.466 -18.392 -21.821 1.00 61.51 N ATOM 0 H ASN A 47 1.463 -15.193 -22.025 1.00 25.31 H new ATOM 0 HA ASN A 47 2.778 -14.885 -19.515 1.00 4.41 H new ATOM 0 HB2 ASN A 47 2.824 -17.351 -19.569 1.00 70.11 H new ATOM 0 HB3 ASN A 47 1.250 -16.756 -20.058 1.00 70.11 H new ATOM 0 HD21 ASN A 47 3.583 -18.931 -22.679 1.00 61.51 H new ATOM 0 HD22 ASN A 47 4.169 -18.447 -21.084 1.00 61.51 H new ATOM 731 N GLN A 48 4.673 -15.230 -22.139 1.00 24.23 N ATOM 732 CA GLN A 48 6.050 -15.166 -22.674 1.00 61.32 C ATOM 733 C GLN A 48 6.825 -13.950 -22.115 1.00 52.02 C ATOM 734 O GLN A 48 8.053 -13.974 -22.034 1.00 22.30 O ATOM 735 CB GLN A 48 6.014 -15.093 -24.224 1.00 3.12 C ATOM 736 CG GLN A 48 5.244 -16.246 -24.907 1.00 63.00 C ATOM 737 CD GLN A 48 5.252 -16.172 -26.447 1.00 70.42 C ATOM 738 OE1 GLN A 48 6.206 -15.680 -27.054 1.00 13.05 O ATOM 739 NE2 GLN A 48 4.194 -16.651 -27.092 1.00 71.43 N ATOM 0 H GLN A 48 3.957 -15.105 -22.854 1.00 24.23 H new ATOM 0 HA GLN A 48 6.569 -16.071 -22.359 1.00 61.32 H new ATOM 0 HB2 GLN A 48 5.561 -14.147 -24.519 1.00 3.12 H new ATOM 0 HB3 GLN A 48 7.038 -15.086 -24.598 1.00 3.12 H new ATOM 0 HG2 GLN A 48 5.679 -17.196 -24.596 1.00 63.00 H new ATOM 0 HG3 GLN A 48 4.212 -16.239 -24.557 1.00 63.00 H new ATOM 0 HE21 GLN A 48 3.417 -17.053 -26.568 1.00 71.43 H new ATOM 0 HE22 GLN A 48 4.159 -16.616 -28.111 1.00 71.43 H new ATOM 748 N CYS A 49 6.090 -12.890 -21.754 1.00 52.33 N ATOM 749 CA CYS A 49 6.657 -11.657 -21.175 1.00 62.14 C ATOM 750 C CYS A 49 6.347 -11.551 -19.674 1.00 14.34 C ATOM 751 O CYS A 49 7.075 -10.896 -18.925 1.00 35.24 O ATOM 752 CB CYS A 49 6.053 -10.447 -21.913 1.00 32.14 C ATOM 753 SG CYS A 49 6.328 -10.492 -23.696 1.00 41.54 S ATOM 0 H CYS A 49 5.075 -12.860 -21.855 1.00 52.33 H new ATOM 0 HA CYS A 49 7.741 -11.678 -21.292 1.00 62.14 H new ATOM 0 HB2 CYS A 49 4.981 -10.409 -21.718 1.00 32.14 H new ATOM 0 HB3 CYS A 49 6.484 -9.531 -21.508 1.00 32.14 H new ATOM 0 HG CYS A 49 5.263 -10.946 -24.288 1.00 41.54 H new ATOM 758 N GLY A 50 5.241 -12.186 -19.252 1.00 64.25 N ATOM 759 CA GLY A 50 4.668 -11.983 -17.918 1.00 55.42 C ATOM 760 C GLY A 50 3.628 -10.868 -17.917 1.00 63.51 C ATOM 761 O GLY A 50 3.027 -10.569 -16.877 1.00 15.42 O ATOM 0 H GLY A 50 4.723 -12.851 -19.826 1.00 64.25 H new ATOM 0 HA2 GLY A 50 4.209 -12.910 -17.574 1.00 55.42 H new ATOM 0 HA3 GLY A 50 5.463 -11.740 -17.213 1.00 55.42 H new ATOM 765 N ALA A 51 3.413 -10.249 -19.096 1.00 25.43 N ATOM 766 CA ALA A 51 2.454 -9.156 -19.274 1.00 43.23 C ATOM 767 C ALA A 51 1.020 -9.709 -19.366 1.00 44.24 C ATOM 768 O ALA A 51 0.616 -10.238 -20.410 1.00 23.42 O ATOM 769 CB ALA A 51 2.812 -8.326 -20.525 1.00 34.34 C ATOM 0 H ALA A 51 3.907 -10.500 -19.953 1.00 25.43 H new ATOM 0 HA ALA A 51 2.506 -8.498 -18.406 1.00 43.23 H new ATOM 0 HB1 ALA A 51 2.091 -7.518 -20.644 1.00 34.34 H new ATOM 0 HB2 ALA A 51 3.811 -7.906 -20.409 1.00 34.34 H new ATOM 0 HB3 ALA A 51 2.787 -8.967 -21.406 1.00 34.34 H new ATOM 775 N SER A 52 0.280 -9.632 -18.248 1.00 22.22 N ATOM 776 CA SER A 52 -1.113 -10.098 -18.195 1.00 70.45 C ATOM 777 C SER A 52 -2.029 -9.058 -18.852 1.00 73.40 C ATOM 778 O SER A 52 -1.983 -7.877 -18.509 1.00 11.23 O ATOM 779 CB SER A 52 -1.547 -10.361 -16.731 1.00 72.04 C ATOM 780 OG SER A 52 -2.906 -10.776 -16.657 1.00 74.42 O ATOM 0 H SER A 52 0.625 -9.250 -17.367 1.00 22.22 H new ATOM 0 HA SER A 52 -1.193 -11.037 -18.742 1.00 70.45 H new ATOM 0 HB2 SER A 52 -0.907 -11.127 -16.293 1.00 72.04 H new ATOM 0 HB3 SER A 52 -1.409 -9.455 -16.141 1.00 72.04 H new ATOM 0 HG SER A 52 -3.149 -10.936 -15.721 1.00 74.42 H new ATOM 786 N PHE A 53 -2.839 -9.509 -19.812 1.00 65.11 N ATOM 787 CA PHE A 53 -3.893 -8.696 -20.443 1.00 4.43 C ATOM 788 C PHE A 53 -5.251 -9.314 -20.061 1.00 13.13 C ATOM 789 O PHE A 53 -5.333 -10.113 -19.114 1.00 44.21 O ATOM 790 CB PHE A 53 -3.682 -8.662 -21.988 1.00 24.42 C ATOM 791 CG PHE A 53 -2.310 -8.166 -22.435 1.00 33.14 C ATOM 792 CD1 PHE A 53 -1.955 -6.822 -22.299 1.00 33.44 C ATOM 793 CD2 PHE A 53 -1.370 -9.039 -22.991 1.00 11.02 C ATOM 794 CE1 PHE A 53 -0.715 -6.371 -22.714 1.00 64.44 C ATOM 795 CE2 PHE A 53 -0.134 -8.581 -23.406 1.00 51.15 C ATOM 796 CZ PHE A 53 0.193 -7.249 -23.265 1.00 0.20 C ATOM 0 H PHE A 53 -2.785 -10.459 -20.181 1.00 65.11 H new ATOM 0 HA PHE A 53 -3.859 -7.664 -20.095 1.00 4.43 H new ATOM 0 HB2 PHE A 53 -3.837 -9.666 -22.384 1.00 24.42 H new ATOM 0 HB3 PHE A 53 -4.446 -8.023 -22.431 1.00 24.42 H new ATOM 0 HD1 PHE A 53 -2.657 -6.126 -21.864 1.00 33.44 H new ATOM 0 HD2 PHE A 53 -1.613 -10.086 -23.098 1.00 11.02 H new ATOM 0 HE1 PHE A 53 -0.458 -5.328 -22.606 1.00 64.44 H new ATOM 0 HE2 PHE A 53 0.577 -9.268 -23.841 1.00 51.15 H new ATOM 0 HZ PHE A 53 1.161 -6.894 -23.586 1.00 0.20 H new ATOM 806 N THR A 54 -6.307 -8.954 -20.794 1.00 23.43 N ATOM 807 CA THR A 54 -7.640 -9.541 -20.617 1.00 22.44 C ATOM 808 C THR A 54 -8.408 -9.486 -21.942 1.00 35.41 C ATOM 809 O THR A 54 -9.174 -10.395 -22.261 1.00 52.21 O ATOM 810 CB THR A 54 -8.449 -8.850 -19.456 1.00 50.40 C ATOM 811 OG1 THR A 54 -9.697 -9.541 -19.227 1.00 73.35 O ATOM 812 CG2 THR A 54 -8.707 -7.351 -19.710 1.00 2.41 C ATOM 0 H THR A 54 -6.263 -8.247 -21.528 1.00 23.43 H new ATOM 0 HA THR A 54 -7.513 -10.583 -20.322 1.00 22.44 H new ATOM 0 HB THR A 54 -7.828 -8.916 -18.563 1.00 50.40 H new ATOM 0 HG1 THR A 54 -10.187 -9.100 -18.502 1.00 73.35 H new ATOM 0 HG21 THR A 54 -9.268 -6.932 -18.875 1.00 2.41 H new ATOM 0 HG22 THR A 54 -7.755 -6.829 -19.806 1.00 2.41 H new ATOM 0 HG23 THR A 54 -9.280 -7.231 -20.629 1.00 2.41 H new ATOM 820 N GLN A 55 -8.182 -8.414 -22.720 1.00 22.42 N ATOM 821 CA GLN A 55 -8.827 -8.215 -24.020 1.00 44.25 C ATOM 822 C GLN A 55 -7.886 -8.683 -25.133 1.00 24.51 C ATOM 823 O GLN A 55 -6.657 -8.565 -25.004 1.00 52.13 O ATOM 824 CB GLN A 55 -9.222 -6.722 -24.206 1.00 55.54 C ATOM 825 CG GLN A 55 -10.192 -6.176 -23.134 1.00 64.12 C ATOM 826 CD GLN A 55 -11.495 -6.980 -23.010 1.00 33.24 C ATOM 827 OE1 GLN A 55 -11.991 -7.567 -23.976 1.00 41.24 O ATOM 828 NE2 GLN A 55 -12.062 -7.017 -21.816 1.00 72.41 N ATOM 0 H GLN A 55 -7.544 -7.661 -22.460 1.00 22.42 H new ATOM 0 HA GLN A 55 -9.741 -8.806 -24.067 1.00 44.25 H new ATOM 0 HB2 GLN A 55 -8.316 -6.116 -24.200 1.00 55.54 H new ATOM 0 HB3 GLN A 55 -9.680 -6.600 -25.188 1.00 55.54 H new ATOM 0 HG2 GLN A 55 -9.686 -6.171 -22.169 1.00 64.12 H new ATOM 0 HG3 GLN A 55 -10.436 -5.141 -23.372 1.00 64.12 H new ATOM 0 HE21 GLN A 55 -11.634 -6.524 -21.032 1.00 72.41 H new ATOM 0 HE22 GLN A 55 -12.928 -7.539 -21.678 1.00 72.41 H new ATOM 837 N LYS A 56 -8.477 -9.197 -26.227 1.00 2.32 N ATOM 838 CA LYS A 56 -7.732 -9.784 -27.344 1.00 65.22 C ATOM 839 C LYS A 56 -6.901 -8.727 -28.061 1.00 60.34 C ATOM 840 O LYS A 56 -5.755 -8.976 -28.332 1.00 41.43 O ATOM 841 CB LYS A 56 -8.680 -10.529 -28.332 1.00 4.25 C ATOM 842 CG LYS A 56 -9.715 -9.641 -29.064 1.00 10.41 C ATOM 843 CD LYS A 56 -10.623 -10.435 -30.030 1.00 11.25 C ATOM 844 CE LYS A 56 -11.481 -11.484 -29.311 1.00 15.44 C ATOM 845 NZ LYS A 56 -12.363 -10.871 -28.285 1.00 45.41 N ATOM 0 H LYS A 56 -9.489 -9.215 -26.357 1.00 2.32 H new ATOM 0 HA LYS A 56 -7.046 -10.524 -26.933 1.00 65.22 H new ATOM 0 HB2 LYS A 56 -8.070 -11.036 -29.079 1.00 4.25 H new ATOM 0 HB3 LYS A 56 -9.216 -11.301 -27.780 1.00 4.25 H new ATOM 0 HG2 LYS A 56 -10.336 -9.134 -28.326 1.00 10.41 H new ATOM 0 HG3 LYS A 56 -9.189 -8.867 -29.623 1.00 10.41 H new ATOM 0 HD2 LYS A 56 -11.275 -9.742 -30.562 1.00 11.25 H new ATOM 0 HD3 LYS A 56 -10.005 -10.929 -30.779 1.00 11.25 H new ATOM 0 HE2 LYS A 56 -12.090 -12.017 -30.041 1.00 15.44 H new ATOM 0 HE3 LYS A 56 -10.832 -12.221 -28.838 1.00 15.44 H new ATOM 0 HZ1 LYS A 56 -13.020 -11.589 -27.918 1.00 45.41 H new ATOM 0 HZ2 LYS A 56 -11.783 -10.502 -27.505 1.00 45.41 H new ATOM 0 HZ3 LYS A 56 -12.904 -10.093 -28.713 1.00 45.41 H new ATOM 859 N GLY A 57 -7.473 -7.528 -28.291 1.00 62.21 N ATOM 860 CA GLY A 57 -6.795 -6.468 -29.058 1.00 64.42 C ATOM 861 C GLY A 57 -5.468 -6.020 -28.437 1.00 12.51 C ATOM 862 O GLY A 57 -4.562 -5.565 -29.150 1.00 23.31 O ATOM 0 H GLY A 57 -8.402 -7.271 -27.956 1.00 62.21 H new ATOM 0 HA2 GLY A 57 -6.611 -6.824 -30.071 1.00 64.42 H new ATOM 0 HA3 GLY A 57 -7.459 -5.607 -29.138 1.00 64.42 H new ATOM 866 N ASN A 58 -5.356 -6.187 -27.105 1.00 43.35 N ATOM 867 CA ASN A 58 -4.119 -5.902 -26.361 1.00 10.11 C ATOM 868 C ASN A 58 -3.078 -7.012 -26.609 1.00 23.01 C ATOM 869 O ASN A 58 -1.920 -6.728 -26.912 1.00 14.13 O ATOM 870 CB ASN A 58 -4.416 -5.767 -24.852 1.00 73.23 C ATOM 871 CG ASN A 58 -5.346 -4.594 -24.512 1.00 60.50 C ATOM 872 OD1 ASN A 58 -6.566 -4.725 -24.552 1.00 2.14 O ATOM 873 ND2 ASN A 58 -4.784 -3.444 -24.170 1.00 2.24 N ATOM 0 H ASN A 58 -6.120 -6.522 -26.518 1.00 43.35 H new ATOM 0 HA ASN A 58 -3.709 -4.957 -26.717 1.00 10.11 H new ATOM 0 HB2 ASN A 58 -4.867 -6.693 -24.495 1.00 73.23 H new ATOM 0 HB3 ASN A 58 -3.476 -5.642 -24.315 1.00 73.23 H new ATOM 0 HD21 ASN A 58 -5.368 -2.642 -23.932 1.00 2.24 H new ATOM 0 HD22 ASN A 58 -3.768 -3.361 -24.144 1.00 2.24 H new ATOM 880 N LEU A 59 -3.520 -8.282 -26.490 1.00 5.01 N ATOM 881 CA LEU A 59 -2.640 -9.451 -26.690 1.00 21.33 C ATOM 882 C LEU A 59 -2.187 -9.580 -28.160 1.00 60.33 C ATOM 883 O LEU A 59 -1.025 -9.869 -28.421 1.00 24.05 O ATOM 884 CB LEU A 59 -3.339 -10.765 -26.250 1.00 12.23 C ATOM 885 CG LEU A 59 -2.466 -12.059 -26.415 1.00 64.12 C ATOM 886 CD1 LEU A 59 -1.202 -11.997 -25.541 1.00 72.13 C ATOM 887 CD2 LEU A 59 -3.265 -13.348 -26.151 1.00 43.40 C ATOM 0 H LEU A 59 -4.483 -8.523 -26.256 1.00 5.01 H new ATOM 0 HA LEU A 59 -1.760 -9.289 -26.067 1.00 21.33 H new ATOM 0 HB2 LEU A 59 -3.632 -10.672 -25.204 1.00 12.23 H new ATOM 0 HB3 LEU A 59 -4.255 -10.885 -26.829 1.00 12.23 H new ATOM 0 HG LEU A 59 -2.153 -12.093 -27.459 1.00 64.12 H new ATOM 0 HD11 LEU A 59 -0.620 -12.908 -25.678 1.00 72.13 H new ATOM 0 HD12 LEU A 59 -0.601 -11.135 -25.831 1.00 72.13 H new ATOM 0 HD13 LEU A 59 -1.488 -11.904 -24.493 1.00 72.13 H new ATOM 0 HD21 LEU A 59 -2.614 -14.213 -26.279 1.00 43.40 H new ATOM 0 HD22 LEU A 59 -3.653 -13.333 -25.133 1.00 43.40 H new ATOM 0 HD23 LEU A 59 -4.095 -13.412 -26.855 1.00 43.40 H new ATOM 899 N LEU A 60 -3.118 -9.322 -29.092 1.00 75.52 N ATOM 900 CA LEU A 60 -2.933 -9.580 -30.532 1.00 72.32 C ATOM 901 C LEU A 60 -1.817 -8.709 -31.101 1.00 23.14 C ATOM 902 O LEU A 60 -0.888 -9.225 -31.725 1.00 3.03 O ATOM 903 CB LEU A 60 -4.263 -9.360 -31.316 1.00 10.10 C ATOM 904 CG LEU A 60 -5.397 -10.406 -31.062 1.00 43.33 C ATOM 905 CD1 LEU A 60 -6.667 -10.059 -31.877 1.00 43.45 C ATOM 906 CD2 LEU A 60 -4.905 -11.838 -31.353 1.00 14.42 C ATOM 0 H LEU A 60 -4.030 -8.924 -28.867 1.00 75.52 H new ATOM 0 HA LEU A 60 -2.642 -10.624 -30.651 1.00 72.32 H new ATOM 0 HB2 LEU A 60 -4.648 -8.371 -31.067 1.00 10.10 H new ATOM 0 HB3 LEU A 60 -4.035 -9.354 -32.382 1.00 10.10 H new ATOM 0 HG LEU A 60 -5.667 -10.363 -30.007 1.00 43.33 H new ATOM 0 HD11 LEU A 60 -7.439 -10.803 -31.681 1.00 43.45 H new ATOM 0 HD12 LEU A 60 -7.029 -9.074 -31.584 1.00 43.45 H new ATOM 0 HD13 LEU A 60 -6.427 -10.056 -32.940 1.00 43.45 H new ATOM 0 HD21 LEU A 60 -5.714 -12.545 -31.168 1.00 14.42 H new ATOM 0 HD22 LEU A 60 -4.591 -11.910 -32.394 1.00 14.42 H new ATOM 0 HD23 LEU A 60 -4.062 -12.072 -30.703 1.00 14.42 H new ATOM 918 N ARG A 61 -1.897 -7.394 -30.829 1.00 13.25 N ATOM 919 CA ARG A 61 -0.898 -6.427 -31.295 1.00 62.10 C ATOM 920 C ARG A 61 0.479 -6.711 -30.652 1.00 2.42 C ATOM 921 O ARG A 61 1.519 -6.513 -31.281 1.00 13.24 O ATOM 922 CB ARG A 61 -1.360 -4.975 -30.992 1.00 41.50 C ATOM 923 CG ARG A 61 -1.322 -4.553 -29.504 1.00 40.33 C ATOM 924 CD ARG A 61 -1.636 -3.056 -29.302 1.00 4.45 C ATOM 925 NE ARG A 61 -0.760 -2.172 -30.104 1.00 44.42 N ATOM 926 CZ ARG A 61 -0.299 -0.964 -29.728 1.00 24.33 C ATOM 927 NH1 ARG A 61 -0.609 -0.442 -28.534 1.00 22.03 N ATOM 928 NH2 ARG A 61 0.468 -0.283 -30.570 1.00 32.10 N ATOM 0 H ARG A 61 -2.652 -6.978 -30.284 1.00 13.25 H new ATOM 0 HA ARG A 61 -0.796 -6.533 -32.375 1.00 62.10 H new ATOM 0 HB2 ARG A 61 -0.733 -4.288 -31.561 1.00 41.50 H new ATOM 0 HB3 ARG A 61 -2.379 -4.854 -31.358 1.00 41.50 H new ATOM 0 HG2 ARG A 61 -2.041 -5.150 -28.943 1.00 40.33 H new ATOM 0 HG3 ARG A 61 -0.336 -4.772 -29.093 1.00 40.33 H new ATOM 0 HD2 ARG A 61 -2.676 -2.868 -29.569 1.00 4.45 H new ATOM 0 HD3 ARG A 61 -1.528 -2.806 -28.247 1.00 4.45 H new ATOM 0 HE ARG A 61 -0.480 -2.509 -31.025 1.00 44.42 H new ATOM 0 HH11 ARG A 61 -1.205 -0.961 -27.890 1.00 22.03 H new ATOM 0 HH12 ARG A 61 -0.249 0.475 -28.269 1.00 22.03 H new ATOM 0 HH21 ARG A 61 0.698 -0.676 -31.483 1.00 32.10 H new ATOM 0 HH22 ARG A 61 0.828 0.634 -30.305 1.00 32.10 H new ATOM 942 N HIS A 62 0.452 -7.221 -29.413 1.00 53.25 N ATOM 943 CA HIS A 62 1.661 -7.500 -28.626 1.00 73.50 C ATOM 944 C HIS A 62 2.430 -8.707 -29.213 1.00 63.24 C ATOM 945 O HIS A 62 3.646 -8.640 -29.414 1.00 61.13 O ATOM 946 CB HIS A 62 1.261 -7.763 -27.147 1.00 23.43 C ATOM 947 CG HIS A 62 2.410 -7.956 -26.203 1.00 62.22 C ATOM 948 ND1 HIS A 62 2.864 -6.979 -25.348 1.00 13.34 N ATOM 949 CD2 HIS A 62 3.184 -9.041 -25.974 1.00 54.11 C ATOM 950 CE1 HIS A 62 3.875 -7.484 -24.648 1.00 52.24 C ATOM 951 NE2 HIS A 62 4.120 -8.736 -25.003 1.00 51.43 N ATOM 0 H HIS A 62 -0.414 -7.453 -28.926 1.00 53.25 H new ATOM 0 HA HIS A 62 2.324 -6.636 -28.667 1.00 73.50 H new ATOM 0 HB2 HIS A 62 0.658 -6.926 -26.795 1.00 23.43 H new ATOM 0 HB3 HIS A 62 0.628 -8.649 -27.110 1.00 23.43 H new ATOM 0 HD2 HIS A 62 3.086 -9.995 -26.471 1.00 54.11 H new ATOM 0 HE1 HIS A 62 4.424 -6.945 -23.890 1.00 52.24 H new ATOM 0 HE2 HIS A 62 4.848 -9.349 -24.636 1.00 51.43 H new ATOM 959 N ILE A 63 1.692 -9.807 -29.478 1.00 1.42 N ATOM 960 CA ILE A 63 2.262 -11.085 -29.972 1.00 32.33 C ATOM 961 C ILE A 63 2.764 -10.974 -31.417 1.00 13.42 C ATOM 962 O ILE A 63 3.577 -11.795 -31.843 1.00 54.34 O ATOM 963 CB ILE A 63 1.286 -12.320 -29.826 1.00 64.11 C ATOM 964 CG1 ILE A 63 -0.029 -12.118 -30.640 1.00 34.34 C ATOM 965 CG2 ILE A 63 0.987 -12.598 -28.336 1.00 41.22 C ATOM 966 CD1 ILE A 63 -1.037 -13.261 -30.547 1.00 24.35 C ATOM 0 H ILE A 63 0.680 -9.836 -29.356 1.00 1.42 H new ATOM 0 HA ILE A 63 3.113 -11.277 -29.319 1.00 32.33 H new ATOM 0 HB ILE A 63 1.787 -13.193 -30.244 1.00 64.11 H new ATOM 0 HG12 ILE A 63 -0.511 -11.202 -30.298 1.00 34.34 H new ATOM 0 HG13 ILE A 63 0.231 -11.970 -31.688 1.00 34.34 H new ATOM 0 HG21 ILE A 63 0.314 -13.451 -28.253 1.00 41.22 H new ATOM 0 HG22 ILE A 63 1.918 -12.818 -27.813 1.00 41.22 H new ATOM 0 HG23 ILE A 63 0.518 -11.721 -27.889 1.00 41.22 H new ATOM 0 HD11 ILE A 63 -1.915 -13.022 -31.148 1.00 24.35 H new ATOM 0 HD12 ILE A 63 -0.582 -14.179 -30.919 1.00 24.35 H new ATOM 0 HD13 ILE A 63 -1.335 -13.399 -29.508 1.00 24.35 H new ATOM 978 N LYS A 64 2.220 -9.999 -32.181 1.00 44.24 N ATOM 979 CA LYS A 64 2.755 -9.630 -33.509 1.00 50.42 C ATOM 980 C LYS A 64 4.276 -9.361 -33.423 1.00 23.22 C ATOM 981 O LYS A 64 5.042 -9.880 -34.218 1.00 42.43 O ATOM 982 CB LYS A 64 2.008 -8.397 -34.092 1.00 61.32 C ATOM 983 CG LYS A 64 0.522 -8.652 -34.454 1.00 33.34 C ATOM 984 CD LYS A 64 -0.191 -7.411 -35.044 1.00 22.34 C ATOM 985 CE LYS A 64 0.346 -7.008 -36.428 1.00 55.31 C ATOM 986 NZ LYS A 64 0.153 -8.081 -37.440 1.00 64.22 N ATOM 0 H LYS A 64 1.407 -9.452 -31.897 1.00 44.24 H new ATOM 0 HA LYS A 64 2.590 -10.468 -34.186 1.00 50.42 H new ATOM 0 HB2 LYS A 64 2.057 -7.584 -33.368 1.00 61.32 H new ATOM 0 HB3 LYS A 64 2.533 -8.060 -34.986 1.00 61.32 H new ATOM 0 HG2 LYS A 64 0.466 -9.469 -35.173 1.00 33.34 H new ATOM 0 HG3 LYS A 64 -0.011 -8.977 -33.560 1.00 33.34 H new ATOM 0 HD2 LYS A 64 -1.259 -7.615 -35.121 1.00 22.34 H new ATOM 0 HD3 LYS A 64 -0.075 -6.572 -34.358 1.00 22.34 H new ATOM 0 HE2 LYS A 64 -0.159 -6.101 -36.762 1.00 55.31 H new ATOM 0 HE3 LYS A 64 1.407 -6.772 -36.349 1.00 55.31 H new ATOM 0 HZ1 LYS A 64 0.355 -7.704 -38.388 1.00 64.22 H new ATOM 0 HZ2 LYS A 64 0.799 -8.870 -37.237 1.00 64.22 H new ATOM 0 HZ3 LYS A 64 -0.830 -8.420 -37.404 1.00 64.22 H new ATOM 1000 N LEU A 65 4.710 -8.632 -32.388 1.00 20.23 N ATOM 1001 CA LEU A 65 6.143 -8.321 -32.188 1.00 11.54 C ATOM 1002 C LEU A 65 6.954 -9.605 -31.845 1.00 50.33 C ATOM 1003 O LEU A 65 8.138 -9.698 -32.166 1.00 33.34 O ATOM 1004 CB LEU A 65 6.315 -7.204 -31.124 1.00 31.11 C ATOM 1005 CG LEU A 65 5.981 -5.747 -31.608 1.00 22.21 C ATOM 1006 CD1 LEU A 65 4.510 -5.574 -32.037 1.00 61.01 C ATOM 1007 CD2 LEU A 65 6.351 -4.721 -30.532 1.00 44.24 C ATOM 0 H LEU A 65 4.095 -8.244 -31.673 1.00 20.23 H new ATOM 0 HA LEU A 65 6.552 -7.938 -33.123 1.00 11.54 H new ATOM 0 HB2 LEU A 65 5.679 -7.439 -30.271 1.00 31.11 H new ATOM 0 HB3 LEU A 65 7.345 -7.222 -30.768 1.00 31.11 H new ATOM 0 HG LEU A 65 6.588 -5.571 -32.496 1.00 22.21 H new ATOM 0 HD11 LEU A 65 4.344 -4.546 -32.360 1.00 61.01 H new ATOM 0 HD12 LEU A 65 4.289 -6.254 -32.860 1.00 61.01 H new ATOM 0 HD13 LEU A 65 3.856 -5.799 -31.194 1.00 61.01 H new ATOM 0 HD21 LEU A 65 6.112 -3.719 -30.887 1.00 44.24 H new ATOM 0 HD22 LEU A 65 5.787 -4.928 -29.623 1.00 44.24 H new ATOM 0 HD23 LEU A 65 7.418 -4.785 -30.319 1.00 44.24 H new ATOM 1019 N HIS A 66 6.278 -10.607 -31.245 1.00 74.35 N ATOM 1020 CA HIS A 66 6.867 -11.952 -30.984 1.00 33.14 C ATOM 1021 C HIS A 66 6.998 -12.769 -32.298 1.00 42.25 C ATOM 1022 O HIS A 66 7.816 -13.691 -32.387 1.00 22.43 O ATOM 1023 CB HIS A 66 6.010 -12.747 -29.943 1.00 14.20 C ATOM 1024 CG HIS A 66 5.996 -12.167 -28.546 1.00 63.01 C ATOM 1025 ND1 HIS A 66 6.474 -12.836 -27.443 1.00 32.34 N ATOM 1026 CD2 HIS A 66 5.517 -10.986 -28.079 1.00 61.11 C ATOM 1027 CE1 HIS A 66 6.276 -12.076 -26.376 1.00 75.11 C ATOM 1028 NE2 HIS A 66 5.701 -10.936 -26.700 1.00 61.40 N ATOM 0 H HIS A 66 5.313 -10.515 -30.927 1.00 74.35 H new ATOM 0 HA HIS A 66 7.864 -11.799 -30.570 1.00 33.14 H new ATOM 0 HB2 HIS A 66 4.984 -12.802 -30.307 1.00 14.20 H new ATOM 0 HB3 HIS A 66 6.385 -13.769 -29.892 1.00 14.20 H new ATOM 0 HD1 HIS A 66 6.907 -13.760 -27.446 1.00 32.34 H new ATOM 0 HD2 HIS A 66 5.066 -10.210 -28.680 1.00 61.11 H new ATOM 0 HE1 HIS A 66 6.551 -12.355 -25.370 1.00 75.11 H new