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 -148:sc= -0.845 USER MOD Set 1.2: A 49 CYS SG : rot -118:sc= 0.888 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -1.37! C(o=-1.8!,f=-18!) USER MOD Set 1.4: A 66 HIS : no HD1:sc= -0.434 K(o=-1.8,f=-16!) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.174 K(o=-0.17,f=-0.78) USER MOD Single : A 35 LYS NZ :NH3+ -120:sc= -0.835 (180deg=-3.47!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.264 X(o=-0.26,f=-0.0013) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 52 SER OG : rot 23:sc= 0.0512 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.0251 K(o=-0.025,f=-2!) USER MOD Single : A 56 LYS NZ :NH3+ -157:sc= -0.141 (180deg=-0.704) USER MOD Single : A 58 ASN : amide:sc= -0.116 K(o=-0.12,f=-2.5!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -16.842 -2.568 -5.350 1.00 64.40 N ATOM 435 CA VAL A 30 -16.799 -2.871 -6.795 1.00 42.04 C ATOM 436 C VAL A 30 -15.650 -3.866 -7.099 1.00 60.52 C ATOM 437 O VAL A 30 -15.716 -4.634 -8.058 1.00 61.32 O ATOM 438 CB VAL A 30 -16.669 -1.562 -7.670 1.00 73.22 C ATOM 439 CG1 VAL A 30 -17.889 -0.632 -7.467 1.00 14.53 C ATOM 440 CG2 VAL A 30 -15.355 -0.806 -7.384 1.00 10.11 C ATOM 0 HA VAL A 30 -17.746 -3.338 -7.067 1.00 42.04 H new ATOM 0 HB VAL A 30 -16.646 -1.877 -8.713 1.00 73.22 H new ATOM 0 HG11 VAL A 30 -17.772 0.261 -8.081 1.00 14.53 H new ATOM 0 HG12 VAL A 30 -18.799 -1.157 -7.758 1.00 14.53 H new ATOM 0 HG13 VAL A 30 -17.956 -0.344 -6.418 1.00 14.53 H new ATOM 0 HG21 VAL A 30 -15.306 0.087 -8.007 1.00 10.11 H new ATOM 0 HG22 VAL A 30 -15.322 -0.518 -6.333 1.00 10.11 H new ATOM 0 HG23 VAL A 30 -14.507 -1.452 -7.610 1.00 10.11 H new ATOM 450 N LEU A 31 -14.610 -3.850 -6.236 1.00 51.21 N ATOM 451 CA LEU A 31 -13.466 -4.781 -6.311 1.00 21.15 C ATOM 452 C LEU A 31 -13.905 -6.227 -5.953 1.00 11.42 C ATOM 453 O LEU A 31 -13.373 -7.199 -6.510 1.00 63.35 O ATOM 454 CB LEU A 31 -12.299 -4.321 -5.376 1.00 34.21 C ATOM 455 CG LEU A 31 -11.637 -2.922 -5.680 1.00 53.54 C ATOM 456 CD1 LEU A 31 -12.520 -1.742 -5.226 1.00 65.20 C ATOM 457 CD2 LEU A 31 -10.235 -2.816 -5.049 1.00 15.23 C ATOM 0 H LEU A 31 -14.542 -3.187 -5.464 1.00 51.21 H new ATOM 0 HA LEU A 31 -13.102 -4.773 -7.338 1.00 21.15 H new ATOM 0 HB2 LEU A 31 -12.674 -4.301 -4.353 1.00 34.21 H new ATOM 0 HB3 LEU A 31 -11.517 -5.080 -5.414 1.00 34.21 H new ATOM 0 HG LEU A 31 -11.537 -2.858 -6.764 1.00 53.54 H new ATOM 0 HD11 LEU A 31 -12.019 -0.802 -5.458 1.00 65.20 H new ATOM 0 HD12 LEU A 31 -13.476 -1.782 -5.747 1.00 65.20 H new ATOM 0 HD13 LEU A 31 -12.690 -1.807 -4.151 1.00 65.20 H new ATOM 0 HD21 LEU A 31 -9.806 -1.840 -5.277 1.00 15.23 H new ATOM 0 HD22 LEU A 31 -10.312 -2.935 -3.968 1.00 15.23 H new ATOM 0 HD23 LEU A 31 -9.593 -3.598 -5.455 1.00 15.23 H new ATOM 469 N MET A 32 -14.906 -6.347 -5.051 1.00 63.42 N ATOM 470 CA MET A 32 -15.406 -7.645 -4.535 1.00 24.05 C ATOM 471 C MET A 32 -16.089 -8.474 -5.639 1.00 53.12 C ATOM 472 O MET A 32 -15.868 -9.683 -5.742 1.00 4.55 O ATOM 473 CB MET A 32 -16.400 -7.397 -3.369 1.00 32.30 C ATOM 474 CG MET A 32 -16.971 -8.659 -2.706 1.00 33.41 C ATOM 475 SD MET A 32 -15.693 -9.691 -1.953 1.00 14.35 S ATOM 476 CE MET A 32 -16.675 -11.009 -1.244 1.00 53.21 C ATOM 0 H MET A 32 -15.393 -5.542 -4.658 1.00 63.42 H new ATOM 0 HA MET A 32 -14.549 -8.215 -4.175 1.00 24.05 H new ATOM 0 HB2 MET A 32 -15.897 -6.803 -2.606 1.00 32.30 H new ATOM 0 HB3 MET A 32 -17.230 -6.798 -3.744 1.00 32.30 H new ATOM 0 HG2 MET A 32 -17.694 -8.368 -1.943 1.00 33.41 H new ATOM 0 HG3 MET A 32 -17.511 -9.243 -3.451 1.00 33.41 H new ATOM 0 HE1 MET A 32 -16.020 -11.723 -0.745 1.00 53.21 H new ATOM 0 HE2 MET A 32 -17.375 -10.592 -0.520 1.00 53.21 H new ATOM 0 HE3 MET A 32 -17.229 -11.516 -2.034 1.00 53.21 H new ATOM 486 N VAL A 33 -16.917 -7.803 -6.456 1.00 64.01 N ATOM 487 CA VAL A 33 -17.683 -8.459 -7.541 1.00 31.12 C ATOM 488 C VAL A 33 -16.756 -8.916 -8.694 1.00 23.41 C ATOM 489 O VAL A 33 -17.051 -9.906 -9.376 1.00 71.14 O ATOM 490 CB VAL A 33 -18.843 -7.540 -8.070 1.00 63.52 C ATOM 491 CG1 VAL A 33 -19.802 -7.171 -6.915 1.00 72.44 C ATOM 492 CG2 VAL A 33 -18.308 -6.273 -8.766 1.00 3.03 C ATOM 0 H VAL A 33 -17.077 -6.798 -6.388 1.00 64.01 H new ATOM 0 HA VAL A 33 -18.143 -9.351 -7.116 1.00 31.12 H new ATOM 0 HB VAL A 33 -19.395 -8.105 -8.821 1.00 63.52 H new ATOM 0 HG11 VAL A 33 -20.601 -6.534 -7.295 1.00 72.44 H new ATOM 0 HG12 VAL A 33 -20.232 -8.080 -6.494 1.00 72.44 H new ATOM 0 HG13 VAL A 33 -19.251 -6.638 -6.140 1.00 72.44 H new ATOM 0 HG21 VAL A 33 -19.145 -5.669 -9.115 1.00 3.03 H new ATOM 0 HG22 VAL A 33 -17.712 -5.694 -8.060 1.00 3.03 H new ATOM 0 HG23 VAL A 33 -17.688 -6.559 -9.616 1.00 3.03 H new ATOM 502 N HIS A 34 -15.632 -8.182 -8.885 1.00 21.52 N ATOM 503 CA HIS A 34 -14.589 -8.508 -9.890 1.00 65.54 C ATOM 504 C HIS A 34 -13.974 -9.909 -9.646 1.00 24.44 C ATOM 505 O HIS A 34 -13.472 -10.542 -10.583 1.00 3.12 O ATOM 506 CB HIS A 34 -13.458 -7.440 -9.893 1.00 63.15 C ATOM 507 CG HIS A 34 -13.891 -6.045 -10.279 1.00 44.43 C ATOM 508 ND1 HIS A 34 -13.179 -4.919 -9.921 1.00 74.53 N ATOM 509 CD2 HIS A 34 -14.948 -5.595 -11.004 1.00 54.21 C ATOM 510 CE1 HIS A 34 -13.773 -3.852 -10.400 1.00 71.11 C ATOM 511 NE2 HIS A 34 -14.847 -4.231 -11.057 1.00 62.44 N ATOM 0 H HIS A 34 -15.422 -7.343 -8.344 1.00 21.52 H new ATOM 0 HA HIS A 34 -15.081 -8.510 -10.862 1.00 65.54 H new ATOM 0 HB2 HIS A 34 -13.013 -7.403 -8.899 1.00 63.15 H new ATOM 0 HB3 HIS A 34 -12.676 -7.764 -10.580 1.00 63.15 H new ATOM 0 HD2 HIS A 34 -15.722 -6.199 -11.454 1.00 54.21 H new ATOM 0 HE1 HIS A 34 -13.436 -2.833 -10.276 1.00 71.11 H new ATOM 0 HE2 HIS A 34 -15.501 -3.608 -11.531 1.00 62.44 H new ATOM 520 N LYS A 35 -14.005 -10.361 -8.377 1.00 4.54 N ATOM 521 CA LYS A 35 -13.526 -11.695 -7.959 1.00 35.41 C ATOM 522 C LYS A 35 -14.213 -12.819 -8.763 1.00 31.53 C ATOM 523 O LYS A 35 -13.541 -13.643 -9.397 1.00 50.24 O ATOM 524 CB LYS A 35 -13.796 -11.890 -6.446 1.00 72.31 C ATOM 525 CG LYS A 35 -13.279 -13.209 -5.830 1.00 11.42 C ATOM 526 CD LYS A 35 -13.646 -13.383 -4.332 1.00 61.21 C ATOM 527 CE LYS A 35 -13.000 -12.345 -3.390 1.00 21.33 C ATOM 528 NZ LYS A 35 -13.614 -10.988 -3.494 1.00 11.03 N ATOM 0 H LYS A 35 -14.368 -9.804 -7.603 1.00 4.54 H new ATOM 0 HA LYS A 35 -12.455 -11.750 -8.155 1.00 35.41 H new ATOM 0 HB2 LYS A 35 -13.343 -11.058 -5.906 1.00 72.31 H new ATOM 0 HB3 LYS A 35 -14.871 -11.831 -6.279 1.00 72.31 H new ATOM 0 HG2 LYS A 35 -13.686 -14.048 -6.395 1.00 11.42 H new ATOM 0 HG3 LYS A 35 -12.195 -13.249 -5.937 1.00 11.42 H new ATOM 0 HD2 LYS A 35 -14.729 -13.325 -4.227 1.00 61.21 H new ATOM 0 HD3 LYS A 35 -13.348 -14.381 -4.011 1.00 61.21 H new ATOM 0 HE2 LYS A 35 -13.085 -12.696 -2.362 1.00 21.33 H new ATOM 0 HE3 LYS A 35 -11.936 -12.273 -3.616 1.00 21.33 H new ATOM 0 HZ1 LYS A 35 -12.890 -10.301 -3.785 1.00 11.03 H new ATOM 0 HZ2 LYS A 35 -14.378 -11.006 -4.199 1.00 11.03 H new ATOM 0 HZ3 LYS A 35 -14.002 -10.711 -2.570 1.00 11.03 H new ATOM 542 N ARG A 36 -15.557 -12.793 -8.768 1.00 5.41 N ATOM 543 CA ARG A 36 -16.391 -13.834 -9.411 1.00 35.11 C ATOM 544 C ARG A 36 -16.286 -13.781 -10.944 1.00 2.34 C ATOM 545 O ARG A 36 -16.561 -14.776 -11.617 1.00 22.14 O ATOM 546 CB ARG A 36 -17.867 -13.679 -8.995 1.00 44.51 C ATOM 547 CG ARG A 36 -18.119 -13.690 -7.476 1.00 11.21 C ATOM 548 CD ARG A 36 -19.596 -13.459 -7.125 1.00 15.30 C ATOM 549 NE ARG A 36 -20.130 -12.260 -7.805 1.00 2.50 N ATOM 550 CZ ARG A 36 -20.720 -11.216 -7.206 1.00 74.45 C ATOM 551 NH1 ARG A 36 -20.887 -11.176 -5.883 1.00 1.02 N ATOM 552 NH2 ARG A 36 -21.131 -10.200 -7.953 1.00 11.32 N ATOM 0 H ARG A 36 -16.100 -12.051 -8.327 1.00 5.41 H new ATOM 0 HA ARG A 36 -16.015 -14.800 -9.073 1.00 35.11 H new ATOM 0 HB2 ARG A 36 -18.248 -12.744 -9.405 1.00 44.51 H new ATOM 0 HB3 ARG A 36 -18.444 -14.484 -9.450 1.00 44.51 H new ATOM 0 HG2 ARG A 36 -17.796 -14.646 -7.064 1.00 11.21 H new ATOM 0 HG3 ARG A 36 -17.511 -12.918 -7.004 1.00 11.21 H new ATOM 0 HD2 ARG A 36 -20.181 -14.333 -7.412 1.00 15.30 H new ATOM 0 HD3 ARG A 36 -19.702 -13.345 -6.046 1.00 15.30 H new ATOM 0 HE ARG A 36 -20.042 -12.224 -8.821 1.00 2.50 H new ATOM 0 HH11 ARG A 36 -20.563 -11.951 -5.304 1.00 1.02 H new ATOM 0 HH12 ARG A 36 -21.339 -10.371 -5.450 1.00 1.02 H new ATOM 0 HH21 ARG A 36 -20.996 -10.223 -8.964 1.00 11.32 H new ATOM 0 HH22 ARG A 36 -21.582 -9.396 -7.517 1.00 11.32 H new ATOM 566 N SER A 37 -15.887 -12.613 -11.480 1.00 21.33 N ATOM 567 CA SER A 37 -15.696 -12.407 -12.925 1.00 0.43 C ATOM 568 C SER A 37 -14.638 -13.386 -13.491 1.00 65.14 C ATOM 569 O SER A 37 -14.772 -13.868 -14.615 1.00 51.01 O ATOM 570 CB SER A 37 -15.302 -10.937 -13.194 1.00 34.24 C ATOM 571 OG SER A 37 -15.251 -10.641 -14.581 1.00 41.42 O ATOM 0 H SER A 37 -15.688 -11.784 -10.920 1.00 21.33 H new ATOM 0 HA SER A 37 -16.635 -12.615 -13.438 1.00 0.43 H new ATOM 0 HB2 SER A 37 -16.020 -10.276 -12.709 1.00 34.24 H new ATOM 0 HB3 SER A 37 -14.329 -10.735 -12.745 1.00 34.24 H new ATOM 0 HG SER A 37 -15.000 -9.702 -14.706 1.00 41.42 H new ATOM 669 N PHE A 44 -6.052 -12.856 -20.923 1.00 43.11 N ATOM 670 CA PHE A 44 -5.120 -13.615 -21.779 1.00 62.11 C ATOM 671 C PHE A 44 -3.666 -13.375 -21.327 1.00 54.45 C ATOM 672 O PHE A 44 -3.332 -12.288 -20.854 1.00 12.32 O ATOM 673 CB PHE A 44 -5.279 -13.193 -23.266 1.00 23.24 C ATOM 674 CG PHE A 44 -6.686 -13.348 -23.832 1.00 31.00 C ATOM 675 CD1 PHE A 44 -7.176 -14.606 -24.173 1.00 33.30 C ATOM 676 CD2 PHE A 44 -7.526 -12.243 -24.014 1.00 62.24 C ATOM 677 CE1 PHE A 44 -8.448 -14.754 -24.688 1.00 13.04 C ATOM 678 CE2 PHE A 44 -8.795 -12.395 -24.531 1.00 20.04 C ATOM 679 CZ PHE A 44 -9.260 -13.650 -24.862 1.00 1.42 C ATOM 0 HA PHE A 44 -5.356 -14.675 -21.685 1.00 62.11 H new ATOM 0 HB2 PHE A 44 -4.976 -12.151 -23.367 1.00 23.24 H new ATOM 0 HB3 PHE A 44 -4.593 -13.785 -23.872 1.00 23.24 H new ATOM 0 HD1 PHE A 44 -6.553 -15.477 -24.033 1.00 33.30 H new ATOM 0 HD2 PHE A 44 -7.175 -11.258 -23.746 1.00 62.24 H new ATOM 0 HE1 PHE A 44 -8.810 -15.736 -24.956 1.00 13.04 H new ATOM 0 HE2 PHE A 44 -9.425 -11.530 -24.677 1.00 20.04 H new ATOM 0 HZ PHE A 44 -10.258 -13.770 -25.257 1.00 1.42 H new ATOM 689 N HIS A 45 -2.814 -14.387 -21.461 1.00 50.35 N ATOM 690 CA HIS A 45 -1.412 -14.311 -21.021 1.00 44.11 C ATOM 691 C HIS A 45 -0.471 -14.649 -22.181 1.00 74.24 C ATOM 692 O HIS A 45 -0.548 -15.741 -22.752 1.00 15.41 O ATOM 693 CB HIS A 45 -1.170 -15.269 -19.826 1.00 1.41 C ATOM 694 CG HIS A 45 0.272 -15.379 -19.391 1.00 64.33 C ATOM 695 ND1 HIS A 45 0.992 -16.551 -19.467 1.00 31.51 N ATOM 696 CD2 HIS A 45 1.124 -14.449 -18.895 1.00 14.54 C ATOM 697 CE1 HIS A 45 2.214 -16.341 -19.033 1.00 5.14 C ATOM 698 NE2 HIS A 45 2.319 -15.076 -18.685 1.00 11.14 N ATOM 0 H HIS A 45 -3.069 -15.283 -21.876 1.00 50.35 H new ATOM 0 HA HIS A 45 -1.203 -13.292 -20.694 1.00 44.11 H new ATOM 0 HB2 HIS A 45 -1.767 -14.930 -18.979 1.00 1.41 H new ATOM 0 HB3 HIS A 45 -1.532 -16.262 -20.094 1.00 1.41 H new ATOM 0 HD2 HIS A 45 0.901 -13.410 -18.702 1.00 14.54 H new ATOM 0 HE1 HIS A 45 2.999 -17.080 -18.972 1.00 5.14 H new ATOM 0 HE2 HIS A 45 3.161 -14.633 -18.316 1.00 11.14 H new ATOM 707 N CYS A 46 0.395 -13.682 -22.528 1.00 33.33 N ATOM 708 CA CYS A 46 1.496 -13.887 -23.464 1.00 15.42 C ATOM 709 C CYS A 46 2.598 -14.692 -22.754 1.00 60.20 C ATOM 710 O CYS A 46 3.265 -14.181 -21.842 1.00 25.31 O ATOM 711 CB CYS A 46 2.023 -12.525 -23.966 1.00 22.52 C ATOM 712 SG CYS A 46 3.215 -12.620 -25.350 1.00 55.02 S ATOM 0 H CYS A 46 0.344 -12.732 -22.160 1.00 33.33 H new ATOM 0 HA CYS A 46 1.156 -14.446 -24.336 1.00 15.42 H new ATOM 0 HB2 CYS A 46 1.174 -11.917 -24.278 1.00 22.52 H new ATOM 0 HB3 CYS A 46 2.497 -12.006 -23.133 1.00 22.52 H new ATOM 0 HG CYS A 46 4.066 -11.642 -25.258 1.00 55.02 H new ATOM 717 N ASN A 47 2.729 -15.971 -23.155 1.00 43.53 N ATOM 718 CA ASN A 47 3.585 -16.958 -22.467 1.00 52.44 C ATOM 719 C ASN A 47 5.080 -16.700 -22.756 1.00 13.30 C ATOM 720 O ASN A 47 5.440 -16.372 -23.897 1.00 13.32 O ATOM 721 CB ASN A 47 3.175 -18.401 -22.884 1.00 73.12 C ATOM 722 CG ASN A 47 3.952 -19.491 -22.141 1.00 44.10 C ATOM 723 OD1 ASN A 47 4.348 -19.328 -20.985 1.00 2.32 O ATOM 724 ND2 ASN A 47 4.155 -20.619 -22.787 1.00 70.25 N ATOM 0 H ASN A 47 2.243 -16.350 -23.968 1.00 43.53 H new ATOM 0 HA ASN A 47 3.439 -16.851 -21.392 1.00 52.44 H new ATOM 0 HB2 ASN A 47 2.109 -18.535 -22.701 1.00 73.12 H new ATOM 0 HB3 ASN A 47 3.331 -18.520 -23.956 1.00 73.12 H new ATOM 0 HD21 ASN A 47 4.651 -21.385 -22.332 1.00 70.25 H new ATOM 0 HD22 ASN A 47 3.817 -20.727 -23.743 1.00 70.25 H new ATOM 731 N GLN A 48 5.925 -16.857 -21.698 1.00 42.41 N ATOM 732 CA GLN A 48 7.392 -16.647 -21.757 1.00 45.10 C ATOM 733 C GLN A 48 7.732 -15.223 -22.251 1.00 42.23 C ATOM 734 O GLN A 48 8.774 -14.985 -22.870 1.00 12.44 O ATOM 735 CB GLN A 48 8.061 -17.750 -22.627 1.00 24.23 C ATOM 736 CG GLN A 48 7.947 -19.182 -22.054 1.00 23.11 C ATOM 737 CD GLN A 48 8.642 -20.242 -22.920 1.00 2.41 C ATOM 738 OE1 GLN A 48 8.714 -20.124 -24.146 1.00 74.22 O ATOM 739 NE2 GLN A 48 9.178 -21.272 -22.291 1.00 23.12 N ATOM 0 H GLN A 48 5.598 -17.136 -20.773 1.00 42.41 H new ATOM 0 HA GLN A 48 7.799 -16.732 -20.750 1.00 45.10 H new ATOM 0 HB2 GLN A 48 7.611 -17.734 -23.620 1.00 24.23 H new ATOM 0 HB3 GLN A 48 9.116 -17.506 -22.751 1.00 24.23 H new ATOM 0 HG2 GLN A 48 8.379 -19.201 -21.053 1.00 23.11 H new ATOM 0 HG3 GLN A 48 6.893 -19.441 -21.951 1.00 23.11 H new ATOM 0 HE21 GLN A 48 9.104 -21.345 -21.276 1.00 23.12 H new ATOM 0 HE22 GLN A 48 9.666 -21.995 -22.820 1.00 23.12 H new ATOM 748 N CYS A 49 6.852 -14.280 -21.901 1.00 12.23 N ATOM 749 CA CYS A 49 6.909 -12.883 -22.356 1.00 42.24 C ATOM 750 C CYS A 49 6.619 -11.920 -21.194 1.00 74.00 C ATOM 751 O CYS A 49 7.198 -10.828 -21.141 1.00 25.43 O ATOM 752 CB CYS A 49 5.890 -12.691 -23.500 1.00 20.42 C ATOM 753 SG CYS A 49 5.875 -11.049 -24.284 1.00 32.05 S ATOM 0 H CYS A 49 6.064 -14.468 -21.281 1.00 12.23 H new ATOM 0 HA CYS A 49 7.911 -12.658 -22.722 1.00 42.24 H new ATOM 0 HB2 CYS A 49 6.091 -13.437 -24.269 1.00 20.42 H new ATOM 0 HB3 CYS A 49 4.893 -12.895 -23.110 1.00 20.42 H new ATOM 0 HG CYS A 49 4.709 -10.499 -24.116 1.00 32.05 H new ATOM 758 N GLY A 50 5.710 -12.339 -20.287 1.00 54.11 N ATOM 759 CA GLY A 50 5.417 -11.602 -19.051 1.00 23.33 C ATOM 760 C GLY A 50 4.482 -10.428 -19.268 1.00 44.32 C ATOM 761 O GLY A 50 4.750 -9.307 -18.808 1.00 64.34 O ATOM 0 H GLY A 50 5.164 -13.194 -20.395 1.00 54.11 H new ATOM 0 HA2 GLY A 50 4.973 -12.283 -18.325 1.00 23.33 H new ATOM 0 HA3 GLY A 50 6.351 -11.241 -18.620 1.00 23.33 H new ATOM 765 N ALA A 51 3.365 -10.685 -19.967 1.00 13.11 N ATOM 766 CA ALA A 51 2.345 -9.664 -20.268 1.00 63.42 C ATOM 767 C ALA A 51 0.943 -10.281 -20.163 1.00 34.02 C ATOM 768 O ALA A 51 0.745 -11.440 -20.566 1.00 4.43 O ATOM 769 CB ALA A 51 2.594 -9.065 -21.660 1.00 22.14 C ATOM 0 H ALA A 51 3.142 -11.608 -20.341 1.00 13.11 H new ATOM 0 HA ALA A 51 2.413 -8.855 -19.540 1.00 63.42 H new ATOM 0 HB1 ALA A 51 1.835 -8.312 -21.873 1.00 22.14 H new ATOM 0 HB2 ALA A 51 3.581 -8.603 -21.686 1.00 22.14 H new ATOM 0 HB3 ALA A 51 2.543 -9.854 -22.410 1.00 22.14 H new ATOM 775 N SER A 52 -0.022 -9.509 -19.625 1.00 33.24 N ATOM 776 CA SER A 52 -1.422 -9.953 -19.443 1.00 64.30 C ATOM 777 C SER A 52 -2.387 -8.902 -20.030 1.00 71.44 C ATOM 778 O SER A 52 -2.278 -7.711 -19.719 1.00 14.11 O ATOM 779 CB SER A 52 -1.705 -10.202 -17.941 1.00 12.12 C ATOM 780 OG SER A 52 -1.422 -9.047 -17.166 1.00 72.55 O ATOM 0 H SER A 52 0.146 -8.556 -19.303 1.00 33.24 H new ATOM 0 HA SER A 52 -1.579 -10.891 -19.976 1.00 64.30 H new ATOM 0 HB2 SER A 52 -2.749 -10.486 -17.807 1.00 12.12 H new ATOM 0 HB3 SER A 52 -1.100 -11.037 -17.588 1.00 12.12 H new ATOM 0 HG SER A 52 -1.468 -8.251 -17.736 1.00 72.55 H new ATOM 786 N PHE A 53 -3.315 -9.361 -20.883 1.00 12.35 N ATOM 787 CA PHE A 53 -4.281 -8.516 -21.599 1.00 41.24 C ATOM 788 C PHE A 53 -5.664 -9.174 -21.538 1.00 72.31 C ATOM 789 O PHE A 53 -5.829 -10.300 -22.010 1.00 41.11 O ATOM 790 CB PHE A 53 -3.854 -8.357 -23.084 1.00 70.45 C ATOM 791 CG PHE A 53 -2.465 -7.756 -23.260 1.00 25.44 C ATOM 792 CD1 PHE A 53 -2.257 -6.387 -23.107 1.00 14.43 C ATOM 793 CD2 PHE A 53 -1.363 -8.560 -23.548 1.00 75.42 C ATOM 794 CE1 PHE A 53 -1.000 -5.843 -23.246 1.00 23.03 C ATOM 795 CE2 PHE A 53 -0.108 -8.011 -23.682 1.00 11.23 C ATOM 796 CZ PHE A 53 0.077 -6.652 -23.535 1.00 31.42 C ATOM 0 H PHE A 53 -3.417 -10.353 -21.099 1.00 12.35 H new ATOM 0 HA PHE A 53 -4.314 -7.532 -21.131 1.00 41.24 H new ATOM 0 HB2 PHE A 53 -3.882 -9.333 -23.568 1.00 70.45 H new ATOM 0 HB3 PHE A 53 -4.581 -7.727 -23.597 1.00 70.45 H new ATOM 0 HD1 PHE A 53 -3.093 -5.744 -22.876 1.00 14.43 H new ATOM 0 HD2 PHE A 53 -1.496 -9.625 -23.667 1.00 75.42 H new ATOM 0 HE1 PHE A 53 -0.858 -4.779 -23.128 1.00 23.03 H new ATOM 0 HE2 PHE A 53 0.736 -8.647 -23.903 1.00 11.23 H new ATOM 0 HZ PHE A 53 1.062 -6.224 -23.646 1.00 31.42 H new ATOM 806 N THR A 54 -6.648 -8.468 -20.961 1.00 14.50 N ATOM 807 CA THR A 54 -8.034 -8.965 -20.877 1.00 22.43 C ATOM 808 C THR A 54 -8.723 -8.960 -22.259 1.00 10.12 C ATOM 809 O THR A 54 -9.712 -9.669 -22.466 1.00 42.03 O ATOM 810 CB THR A 54 -8.883 -8.160 -19.832 1.00 55.02 C ATOM 811 OG1 THR A 54 -10.200 -8.734 -19.685 1.00 73.45 O ATOM 812 CG2 THR A 54 -9.008 -6.669 -20.194 1.00 61.42 C ATOM 0 H THR A 54 -6.511 -7.547 -20.544 1.00 14.50 H new ATOM 0 HA THR A 54 -7.976 -9.997 -20.531 1.00 22.43 H new ATOM 0 HB THR A 54 -8.348 -8.229 -18.885 1.00 55.02 H new ATOM 0 HG1 THR A 54 -10.711 -8.217 -19.028 1.00 73.45 H new ATOM 0 HG21 THR A 54 -9.605 -6.160 -19.438 1.00 61.42 H new ATOM 0 HG22 THR A 54 -8.016 -6.220 -20.236 1.00 61.42 H new ATOM 0 HG23 THR A 54 -9.492 -6.570 -21.166 1.00 61.42 H new ATOM 820 N GLN A 55 -8.190 -8.162 -23.201 1.00 61.30 N ATOM 821 CA GLN A 55 -8.713 -8.045 -24.568 1.00 40.35 C ATOM 822 C GLN A 55 -7.796 -8.791 -25.540 1.00 64.34 C ATOM 823 O GLN A 55 -6.562 -8.671 -25.455 1.00 64.54 O ATOM 824 CB GLN A 55 -8.822 -6.551 -24.980 1.00 45.02 C ATOM 825 CG GLN A 55 -9.648 -5.676 -24.015 1.00 1.41 C ATOM 826 CD GLN A 55 -11.072 -6.188 -23.780 1.00 20.11 C ATOM 827 OE1 GLN A 55 -11.329 -6.970 -22.860 1.00 51.54 O ATOM 828 NE2 GLN A 55 -12.007 -5.737 -24.595 1.00 1.01 N ATOM 0 H GLN A 55 -7.374 -7.574 -23.029 1.00 61.30 H new ATOM 0 HA GLN A 55 -9.708 -8.488 -24.603 1.00 40.35 H new ATOM 0 HB2 GLN A 55 -7.817 -6.135 -25.057 1.00 45.02 H new ATOM 0 HB3 GLN A 55 -9.268 -6.493 -25.973 1.00 45.02 H new ATOM 0 HG2 GLN A 55 -9.130 -5.619 -23.058 1.00 1.41 H new ATOM 0 HG3 GLN A 55 -9.698 -4.662 -24.411 1.00 1.41 H new ATOM 0 HE21 GLN A 55 -11.761 -5.091 -25.346 1.00 1.01 H new ATOM 0 HE22 GLN A 55 -12.975 -6.034 -24.474 1.00 1.01 H new ATOM 837 N LYS A 56 -8.417 -9.561 -26.456 1.00 0.11 N ATOM 838 CA LYS A 56 -7.711 -10.239 -27.558 1.00 41.14 C ATOM 839 C LYS A 56 -7.047 -9.204 -28.463 1.00 35.33 C ATOM 840 O LYS A 56 -5.939 -9.425 -28.905 1.00 60.03 O ATOM 841 CB LYS A 56 -8.673 -11.151 -28.378 1.00 63.23 C ATOM 842 CG LYS A 56 -9.889 -10.422 -28.977 1.00 34.44 C ATOM 843 CD LYS A 56 -10.848 -11.360 -29.748 1.00 22.33 C ATOM 844 CE LYS A 56 -12.188 -10.679 -30.055 1.00 65.12 C ATOM 845 NZ LYS A 56 -12.872 -10.241 -28.801 1.00 52.54 N ATOM 0 H LYS A 56 -9.423 -9.729 -26.451 1.00 0.11 H new ATOM 0 HA LYS A 56 -6.943 -10.881 -27.127 1.00 41.14 H new ATOM 0 HB2 LYS A 56 -8.110 -11.617 -29.187 1.00 63.23 H new ATOM 0 HB3 LYS A 56 -9.029 -11.955 -27.733 1.00 63.23 H new ATOM 0 HG2 LYS A 56 -10.440 -9.930 -28.175 1.00 34.44 H new ATOM 0 HG3 LYS A 56 -9.539 -9.639 -29.650 1.00 34.44 H new ATOM 0 HD2 LYS A 56 -10.378 -11.674 -30.680 1.00 22.33 H new ATOM 0 HD3 LYS A 56 -11.025 -12.261 -29.161 1.00 22.33 H new ATOM 0 HE2 LYS A 56 -12.021 -9.817 -30.701 1.00 65.12 H new ATOM 0 HE3 LYS A 56 -12.832 -11.368 -30.602 1.00 65.12 H new ATOM 0 HZ1 LYS A 56 -13.893 -10.151 -28.976 1.00 52.54 H new ATOM 0 HZ2 LYS A 56 -12.709 -10.945 -28.053 1.00 52.54 H new ATOM 0 HZ3 LYS A 56 -12.490 -9.322 -28.500 1.00 52.54 H new ATOM 859 N GLY A 57 -7.723 -8.051 -28.683 1.00 1.40 N ATOM 860 CA GLY A 57 -7.182 -6.972 -29.521 1.00 12.54 C ATOM 861 C GLY A 57 -5.808 -6.482 -29.057 1.00 24.24 C ATOM 862 O GLY A 57 -4.921 -6.226 -29.876 1.00 25.23 O ATOM 0 H GLY A 57 -8.642 -7.851 -28.289 1.00 1.40 H new ATOM 0 HA2 GLY A 57 -7.107 -7.322 -30.550 1.00 12.54 H new ATOM 0 HA3 GLY A 57 -7.879 -6.134 -29.519 1.00 12.54 H new ATOM 866 N ASN A 58 -5.633 -6.387 -27.730 1.00 33.52 N ATOM 867 CA ASN A 58 -4.365 -5.941 -27.116 1.00 40.42 C ATOM 868 C ASN A 58 -3.282 -7.026 -27.255 1.00 54.22 C ATOM 869 O ASN A 58 -2.128 -6.721 -27.575 1.00 53.14 O ATOM 870 CB ASN A 58 -4.566 -5.588 -25.618 1.00 42.42 C ATOM 871 CG ASN A 58 -5.529 -4.427 -25.376 1.00 22.33 C ATOM 872 OD1 ASN A 58 -6.500 -4.231 -26.106 1.00 20.13 O ATOM 873 ND2 ASN A 58 -5.272 -3.650 -24.344 1.00 12.04 N ATOM 0 H ASN A 58 -6.360 -6.615 -27.052 1.00 33.52 H new ATOM 0 HA ASN A 58 -4.038 -5.045 -27.644 1.00 40.42 H new ATOM 0 HB2 ASN A 58 -4.937 -6.469 -25.094 1.00 42.42 H new ATOM 0 HB3 ASN A 58 -3.599 -5.341 -25.181 1.00 42.42 H new ATOM 0 HD21 ASN A 58 -5.885 -2.863 -24.133 1.00 12.04 H new ATOM 0 HD22 ASN A 58 -4.460 -3.836 -23.755 1.00 12.04 H new ATOM 880 N LEU A 59 -3.685 -8.295 -27.047 1.00 21.11 N ATOM 881 CA LEU A 59 -2.773 -9.452 -27.117 1.00 22.21 C ATOM 882 C LEU A 59 -2.263 -9.670 -28.558 1.00 30.34 C ATOM 883 O LEU A 59 -1.085 -9.945 -28.761 1.00 64.33 O ATOM 884 CB LEU A 59 -3.484 -10.741 -26.627 1.00 31.24 C ATOM 885 CG LEU A 59 -2.591 -12.029 -26.597 1.00 4.22 C ATOM 886 CD1 LEU A 59 -1.515 -11.947 -25.493 1.00 35.15 C ATOM 887 CD2 LEU A 59 -3.443 -13.309 -26.475 1.00 3.24 C ATOM 0 H LEU A 59 -4.649 -8.546 -26.826 1.00 21.11 H new ATOM 0 HA LEU A 59 -1.924 -9.239 -26.468 1.00 22.21 H new ATOM 0 HB2 LEU A 59 -3.871 -10.564 -25.623 1.00 31.24 H new ATOM 0 HB3 LEU A 59 -4.343 -10.929 -27.271 1.00 31.24 H new ATOM 0 HG LEU A 59 -2.068 -12.084 -27.551 1.00 4.22 H new ATOM 0 HD11 LEU A 59 -0.915 -12.857 -25.502 1.00 35.15 H new ATOM 0 HD12 LEU A 59 -0.872 -11.086 -25.675 1.00 35.15 H new ATOM 0 HD13 LEU A 59 -1.998 -11.840 -24.522 1.00 35.15 H new ATOM 0 HD21 LEU A 59 -2.789 -14.181 -26.457 1.00 3.24 H new ATOM 0 HD22 LEU A 59 -4.024 -13.273 -25.554 1.00 3.24 H new ATOM 0 HD23 LEU A 59 -4.118 -13.379 -27.328 1.00 3.24 H new ATOM 899 N LEU A 60 -3.176 -9.512 -29.535 1.00 1.25 N ATOM 900 CA LEU A 60 -2.904 -9.773 -30.961 1.00 30.22 C ATOM 901 C LEU A 60 -1.929 -8.727 -31.525 1.00 73.45 C ATOM 902 O LEU A 60 -1.091 -9.046 -32.379 1.00 20.44 O ATOM 903 CB LEU A 60 -4.229 -9.794 -31.771 1.00 32.32 C ATOM 904 CG LEU A 60 -5.221 -10.955 -31.452 1.00 31.25 C ATOM 905 CD1 LEU A 60 -6.546 -10.797 -32.230 1.00 60.51 C ATOM 906 CD2 LEU A 60 -4.576 -12.328 -31.701 1.00 50.15 C ATOM 0 H LEU A 60 -4.130 -9.197 -29.356 1.00 1.25 H new ATOM 0 HA LEU A 60 -2.436 -10.753 -31.052 1.00 30.22 H new ATOM 0 HB2 LEU A 60 -4.745 -8.849 -31.605 1.00 32.32 H new ATOM 0 HB3 LEU A 60 -3.980 -9.839 -32.831 1.00 32.32 H new ATOM 0 HG LEU A 60 -5.462 -10.898 -30.391 1.00 31.25 H new ATOM 0 HD11 LEU A 60 -7.213 -11.623 -31.984 1.00 60.51 H new ATOM 0 HD12 LEU A 60 -7.019 -9.854 -31.955 1.00 60.51 H new ATOM 0 HD13 LEU A 60 -6.342 -10.802 -33.301 1.00 60.51 H new ATOM 0 HD21 LEU A 60 -5.294 -13.115 -31.469 1.00 50.15 H new ATOM 0 HD22 LEU A 60 -4.278 -12.406 -32.747 1.00 50.15 H new ATOM 0 HD23 LEU A 60 -3.698 -12.439 -31.064 1.00 50.15 H new ATOM 918 N ARG A 61 -2.040 -7.485 -31.025 1.00 41.45 N ATOM 919 CA ARG A 61 -1.088 -6.407 -31.334 1.00 41.44 C ATOM 920 C ARG A 61 0.290 -6.747 -30.728 1.00 0.41 C ATOM 921 O ARG A 61 1.307 -6.714 -31.420 1.00 14.33 O ATOM 922 CB ARG A 61 -1.598 -5.049 -30.784 1.00 25.02 C ATOM 923 CG ARG A 61 -0.651 -3.849 -31.038 1.00 12.41 C ATOM 924 CD ARG A 61 -1.198 -2.517 -30.490 1.00 35.24 C ATOM 925 NE ARG A 61 -0.302 -1.393 -30.804 1.00 32.12 N ATOM 926 CZ ARG A 61 -0.347 -0.178 -30.237 1.00 44.55 C ATOM 927 NH1 ARG A 61 -1.248 0.121 -29.295 1.00 52.54 N ATOM 928 NH2 ARG A 61 0.512 0.749 -30.628 1.00 12.43 N ATOM 0 H ARG A 61 -2.791 -7.201 -30.396 1.00 41.45 H new ATOM 0 HA ARG A 61 -0.994 -6.319 -32.416 1.00 41.44 H new ATOM 0 HB2 ARG A 61 -2.567 -4.831 -31.234 1.00 25.02 H new ATOM 0 HB3 ARG A 61 -1.760 -5.145 -29.710 1.00 25.02 H new ATOM 0 HG2 ARG A 61 0.316 -4.054 -30.578 1.00 12.41 H new ATOM 0 HG3 ARG A 61 -0.480 -3.750 -32.110 1.00 12.41 H new ATOM 0 HD2 ARG A 61 -2.184 -2.326 -30.914 1.00 35.24 H new ATOM 0 HD3 ARG A 61 -1.324 -2.592 -29.410 1.00 35.24 H new ATOM 0 HE ARG A 61 0.414 -1.551 -31.513 1.00 32.12 H new ATOM 0 HH11 ARG A 61 -1.922 -0.582 -28.992 1.00 52.54 H new ATOM 0 HH12 ARG A 61 -1.261 1.052 -28.879 1.00 52.54 H new ATOM 0 HH21 ARG A 61 1.198 0.536 -31.352 1.00 12.43 H new ATOM 0 HH22 ARG A 61 0.489 1.677 -30.205 1.00 12.43 H new ATOM 942 N HIS A 62 0.266 -7.126 -29.437 1.00 22.11 N ATOM 943 CA HIS A 62 1.464 -7.398 -28.623 1.00 53.52 C ATOM 944 C HIS A 62 2.352 -8.509 -29.219 1.00 2.21 C ATOM 945 O HIS A 62 3.572 -8.330 -29.358 1.00 23.44 O ATOM 946 CB HIS A 62 1.021 -7.767 -27.185 1.00 15.23 C ATOM 947 CG HIS A 62 2.118 -8.278 -26.309 1.00 54.01 C ATOM 948 ND1 HIS A 62 3.084 -7.485 -25.742 1.00 1.23 N ATOM 949 CD2 HIS A 62 2.395 -9.547 -25.923 1.00 3.31 C ATOM 950 CE1 HIS A 62 3.900 -8.272 -25.049 1.00 64.31 C ATOM 951 NE2 HIS A 62 3.527 -9.556 -25.127 1.00 22.12 N ATOM 0 H HIS A 62 -0.604 -7.254 -28.921 1.00 22.11 H new ATOM 0 HA HIS A 62 2.074 -6.495 -28.611 1.00 53.52 H new ATOM 0 HB2 HIS A 62 0.580 -6.887 -26.717 1.00 15.23 H new ATOM 0 HB3 HIS A 62 0.238 -8.523 -27.243 1.00 15.23 H new ATOM 0 HD1 HIS A 62 3.162 -6.472 -25.836 1.00 1.23 H new ATOM 0 HD2 HIS A 62 1.819 -10.419 -26.195 1.00 3.31 H new ATOM 0 HE1 HIS A 62 4.756 -7.920 -24.493 1.00 64.31 H new ATOM 959 N ILE A 63 1.734 -9.659 -29.540 1.00 31.35 N ATOM 960 CA ILE A 63 2.456 -10.844 -30.033 1.00 74.40 C ATOM 961 C ILE A 63 3.105 -10.559 -31.396 1.00 33.22 C ATOM 962 O ILE A 63 4.137 -11.136 -31.720 1.00 42.21 O ATOM 963 CB ILE A 63 1.535 -12.123 -30.108 1.00 43.04 C ATOM 964 CG1 ILE A 63 0.337 -11.899 -31.085 1.00 34.01 C ATOM 965 CG2 ILE A 63 1.036 -12.518 -28.696 1.00 31.44 C ATOM 966 CD1 ILE A 63 -0.632 -13.070 -31.225 1.00 10.22 C ATOM 0 H ILE A 63 0.726 -9.793 -29.465 1.00 31.35 H new ATOM 0 HA ILE A 63 3.242 -11.061 -29.309 1.00 74.40 H new ATOM 0 HB ILE A 63 2.131 -12.947 -30.501 1.00 43.04 H new ATOM 0 HG12 ILE A 63 -0.223 -11.026 -30.749 1.00 34.01 H new ATOM 0 HG13 ILE A 63 0.736 -11.662 -32.071 1.00 34.01 H new ATOM 0 HG21 ILE A 63 0.402 -13.402 -28.768 1.00 31.44 H new ATOM 0 HG22 ILE A 63 1.891 -12.735 -28.056 1.00 31.44 H new ATOM 0 HG23 ILE A 63 0.463 -11.695 -28.269 1.00 31.44 H new ATOM 0 HD11 ILE A 63 -1.423 -12.806 -31.926 1.00 10.22 H new ATOM 0 HD12 ILE A 63 -0.096 -13.944 -31.595 1.00 10.22 H new ATOM 0 HD13 ILE A 63 -1.070 -13.298 -30.253 1.00 10.22 H new ATOM 978 N LYS A 64 2.492 -9.646 -32.169 1.00 62.13 N ATOM 979 CA LYS A 64 3.031 -9.189 -33.457 1.00 43.40 C ATOM 980 C LYS A 64 4.314 -8.362 -33.209 1.00 4.33 C ATOM 981 O LYS A 64 5.319 -8.543 -33.912 1.00 33.51 O ATOM 982 CB LYS A 64 1.933 -8.368 -34.212 1.00 33.12 C ATOM 983 CG LYS A 64 2.161 -8.090 -35.731 1.00 62.30 C ATOM 984 CD LYS A 64 3.299 -7.099 -36.069 1.00 5.25 C ATOM 985 CE LYS A 64 3.062 -5.678 -35.534 1.00 42.21 C ATOM 986 NZ LYS A 64 1.967 -4.984 -36.263 1.00 11.23 N ATOM 0 H LYS A 64 1.608 -9.205 -31.916 1.00 62.13 H new ATOM 0 HA LYS A 64 3.302 -10.037 -34.086 1.00 43.40 H new ATOM 0 HB2 LYS A 64 0.985 -8.895 -34.105 1.00 33.12 H new ATOM 0 HB3 LYS A 64 1.823 -7.408 -33.707 1.00 33.12 H new ATOM 0 HG2 LYS A 64 2.370 -9.038 -36.227 1.00 62.30 H new ATOM 0 HG3 LYS A 64 1.233 -7.707 -36.154 1.00 62.30 H new ATOM 0 HD2 LYS A 64 4.234 -7.480 -35.659 1.00 5.25 H new ATOM 0 HD3 LYS A 64 3.420 -7.054 -37.151 1.00 5.25 H new ATOM 0 HE2 LYS A 64 2.818 -5.726 -34.473 1.00 42.21 H new ATOM 0 HE3 LYS A 64 3.981 -5.099 -35.623 1.00 42.21 H new ATOM 0 HZ1 LYS A 64 1.840 -4.029 -35.871 1.00 11.23 H new ATOM 0 HZ2 LYS A 64 2.211 -4.915 -37.272 1.00 11.23 H new ATOM 0 HZ3 LYS A 64 1.084 -5.522 -36.157 1.00 11.23 H new ATOM 1000 N LEU A 65 4.266 -7.476 -32.183 1.00 63.32 N ATOM 1001 CA LEU A 65 5.369 -6.544 -31.856 1.00 61.02 C ATOM 1002 C LEU A 65 6.679 -7.288 -31.528 1.00 70.23 C ATOM 1003 O LEU A 65 7.737 -6.938 -32.052 1.00 24.51 O ATOM 1004 CB LEU A 65 4.972 -5.620 -30.671 1.00 64.32 C ATOM 1005 CG LEU A 65 3.741 -4.693 -30.895 1.00 41.41 C ATOM 1006 CD1 LEU A 65 3.397 -3.912 -29.609 1.00 55.21 C ATOM 1007 CD2 LEU A 65 3.957 -3.739 -32.085 1.00 54.12 C ATOM 0 H LEU A 65 3.462 -7.389 -31.561 1.00 63.32 H new ATOM 0 HA LEU A 65 5.546 -5.936 -32.743 1.00 61.02 H new ATOM 0 HB2 LEU A 65 4.773 -6.247 -29.801 1.00 64.32 H new ATOM 0 HB3 LEU A 65 5.830 -4.994 -30.424 1.00 64.32 H new ATOM 0 HG LEU A 65 2.891 -5.330 -31.141 1.00 41.41 H new ATOM 0 HD11 LEU A 65 2.534 -3.272 -29.792 1.00 55.21 H new ATOM 0 HD12 LEU A 65 3.165 -4.614 -28.808 1.00 55.21 H new ATOM 0 HD13 LEU A 65 4.249 -3.298 -29.318 1.00 55.21 H new ATOM 0 HD21 LEU A 65 3.077 -3.108 -32.210 1.00 54.12 H new ATOM 0 HD22 LEU A 65 4.829 -3.112 -31.896 1.00 54.12 H new ATOM 0 HD23 LEU A 65 4.119 -4.320 -32.993 1.00 54.12 H new ATOM 1019 N HIS A 66 6.606 -8.310 -30.645 1.00 13.43 N ATOM 1020 CA HIS A 66 7.785 -9.148 -30.299 1.00 43.51 C ATOM 1021 C HIS A 66 7.896 -10.379 -31.224 1.00 73.21 C ATOM 1022 O HIS A 66 8.787 -11.225 -31.025 1.00 34.43 O ATOM 1023 CB HIS A 66 7.769 -9.561 -28.802 1.00 51.01 C ATOM 1024 CG HIS A 66 6.634 -10.471 -28.390 1.00 13.44 C ATOM 1025 ND1 HIS A 66 6.606 -11.829 -28.627 1.00 10.04 N ATOM 1026 CD2 HIS A 66 5.498 -10.198 -27.689 1.00 43.51 C ATOM 1027 CE1 HIS A 66 5.492 -12.326 -28.076 1.00 62.51 C ATOM 1028 NE2 HIS A 66 4.777 -11.369 -27.483 1.00 62.23 N ATOM 0 H HIS A 66 5.749 -8.576 -30.159 1.00 13.43 H new ATOM 0 HA HIS A 66 8.675 -8.540 -30.460 1.00 43.51 H new ATOM 0 HB2 HIS A 66 8.712 -10.057 -28.570 1.00 51.01 H new ATOM 0 HB3 HIS A 66 7.726 -8.657 -28.194 1.00 51.01 H new ATOM 0 HD2 HIS A 66 5.202 -9.218 -27.345 1.00 43.51 H new ATOM 0 HE1 HIS A 66 5.209 -13.368 -28.108 1.00 62.51 H new ATOM 0 HE2 HIS A 66 3.893 -11.473 -26.986 1.00 62.23 H new