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 -146:sc= -8.82! USER MOD Set 1.2: A 49 CYS SG : rot 50:sc= -3.37! USER MOD Set 1.3: A 62 HIS : no HD1:sc= -0.995 K(o=-14,f=-31!) USER MOD Set 1.4: A 66 HIS : no HD1:sc= -0.63! C(o=-14!,f=-28!) USER MOD Set 2.1: A 37 SER OG : rot 76:sc= 1.12 USER MOD Set 2.2: A 55 GLN : amide:sc= 0.338 X(o=1.5,f=1.4) USER MOD Single : A 32 MET CE :methyl 154:sc= -0.138 (180deg=-0.67) USER MOD Single : A 34 HIS : no HD1:sc= -0.0233 X(o=-0.023,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 170:sc=-0.00888 (180deg=-0.118) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc= 0.339 X(o=0.34,f=0) USER MOD Single : A 52 SER OG : rot 24:sc= 0.0493 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 166:sc= -0.0121 (180deg=-0.239) USER MOD Single : A 58 ASN : amide:sc= -0.0448 K(o=-0.045,f=-1.8!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -20.162 0.056 -27.673 1.00 73.30 N ATOM 435 CA VAL A 30 -19.725 0.179 -26.279 1.00 60.02 C ATOM 436 C VAL A 30 -20.454 -0.855 -25.377 1.00 44.30 C ATOM 437 O VAL A 30 -19.870 -1.364 -24.415 1.00 33.11 O ATOM 438 CB VAL A 30 -19.939 1.648 -25.763 1.00 3.22 C ATOM 439 CG1 VAL A 30 -21.435 2.025 -25.701 1.00 3.52 C ATOM 440 CG2 VAL A 30 -19.252 1.879 -24.402 1.00 23.20 C ATOM 0 HA VAL A 30 -18.658 -0.040 -26.229 1.00 60.02 H new ATOM 0 HB VAL A 30 -19.466 2.309 -26.489 1.00 3.22 H new ATOM 0 HG11 VAL A 30 -21.538 3.048 -25.339 1.00 3.52 H new ATOM 0 HG12 VAL A 30 -21.872 1.947 -26.697 1.00 3.52 H new ATOM 0 HG13 VAL A 30 -21.953 1.347 -25.023 1.00 3.52 H new ATOM 0 HG21 VAL A 30 -19.422 2.906 -24.078 1.00 23.20 H new ATOM 0 HG22 VAL A 30 -19.666 1.192 -23.664 1.00 23.20 H new ATOM 0 HG23 VAL A 30 -18.181 1.703 -24.500 1.00 23.20 H new ATOM 450 N LEU A 31 -21.723 -1.174 -25.716 1.00 60.12 N ATOM 451 CA LEU A 31 -22.502 -2.234 -25.047 1.00 73.54 C ATOM 452 C LEU A 31 -21.906 -3.617 -25.394 1.00 52.24 C ATOM 453 O LEU A 31 -21.861 -4.515 -24.542 1.00 2.14 O ATOM 454 CB LEU A 31 -23.981 -2.144 -25.501 1.00 63.33 C ATOM 455 CG LEU A 31 -24.970 -3.240 -24.972 1.00 54.12 C ATOM 456 CD1 LEU A 31 -25.144 -3.170 -23.441 1.00 64.42 C ATOM 457 CD2 LEU A 31 -26.338 -3.149 -25.681 1.00 71.10 C ATOM 0 H LEU A 31 -22.234 -0.702 -26.462 1.00 60.12 H new ATOM 0 HA LEU A 31 -22.457 -2.102 -23.966 1.00 73.54 H new ATOM 0 HB2 LEU A 31 -24.366 -1.170 -25.200 1.00 63.33 H new ATOM 0 HB3 LEU A 31 -24.000 -2.171 -26.590 1.00 63.33 H new ATOM 0 HG LEU A 31 -24.526 -4.207 -25.208 1.00 54.12 H new ATOM 0 HD11 LEU A 31 -25.837 -3.947 -23.118 1.00 64.42 H new ATOM 0 HD12 LEU A 31 -24.179 -3.321 -22.958 1.00 64.42 H new ATOM 0 HD13 LEU A 31 -25.539 -2.193 -23.164 1.00 64.42 H new ATOM 0 HD21 LEU A 31 -27.001 -3.922 -25.292 1.00 71.10 H new ATOM 0 HD22 LEU A 31 -26.778 -2.168 -25.499 1.00 71.10 H new ATOM 0 HD23 LEU A 31 -26.202 -3.293 -26.753 1.00 71.10 H new ATOM 469 N MET A 32 -21.440 -3.748 -26.657 1.00 74.21 N ATOM 470 CA MET A 32 -20.797 -4.974 -27.169 1.00 54.04 C ATOM 471 C MET A 32 -19.513 -5.307 -26.387 1.00 73.12 C ATOM 472 O MET A 32 -19.360 -6.420 -25.886 1.00 60.52 O ATOM 473 CB MET A 32 -20.459 -4.803 -28.677 1.00 35.34 C ATOM 474 CG MET A 32 -19.785 -6.023 -29.349 1.00 2.11 C ATOM 475 SD MET A 32 -18.698 -5.553 -30.715 1.00 52.32 S ATOM 476 CE MET A 32 -17.400 -4.675 -29.835 1.00 70.11 C ATOM 0 H MET A 32 -21.501 -3.002 -27.350 1.00 74.21 H new ATOM 0 HA MET A 32 -21.498 -5.799 -27.038 1.00 54.04 H new ATOM 0 HB2 MET A 32 -21.380 -4.576 -29.215 1.00 35.34 H new ATOM 0 HB3 MET A 32 -19.803 -3.940 -28.789 1.00 35.34 H new ATOM 0 HG2 MET A 32 -19.209 -6.571 -28.604 1.00 2.11 H new ATOM 0 HG3 MET A 32 -20.555 -6.700 -29.719 1.00 2.11 H new ATOM 0 HE1 MET A 32 -16.474 -4.726 -30.407 1.00 70.11 H new ATOM 0 HE2 MET A 32 -17.689 -3.632 -29.705 1.00 70.11 H new ATOM 0 HE3 MET A 32 -17.249 -5.134 -28.858 1.00 70.11 H new ATOM 486 N VAL A 33 -18.614 -4.319 -26.270 1.00 15.40 N ATOM 487 CA VAL A 33 -17.310 -4.512 -25.616 1.00 70.22 C ATOM 488 C VAL A 33 -17.472 -4.628 -24.083 1.00 13.32 C ATOM 489 O VAL A 33 -16.709 -5.348 -23.436 1.00 4.52 O ATOM 490 CB VAL A 33 -16.291 -3.379 -26.016 1.00 3.14 C ATOM 491 CG1 VAL A 33 -16.781 -1.975 -25.614 1.00 51.35 C ATOM 492 CG2 VAL A 33 -14.882 -3.650 -25.452 1.00 1.00 C ATOM 0 H VAL A 33 -18.767 -3.374 -26.621 1.00 15.40 H new ATOM 0 HA VAL A 33 -16.892 -5.454 -25.972 1.00 70.22 H new ATOM 0 HB VAL A 33 -16.228 -3.399 -27.104 1.00 3.14 H new ATOM 0 HG11 VAL A 33 -16.041 -1.232 -25.913 1.00 51.35 H new ATOM 0 HG12 VAL A 33 -17.728 -1.764 -26.111 1.00 51.35 H new ATOM 0 HG13 VAL A 33 -16.921 -1.934 -24.534 1.00 51.35 H new ATOM 0 HG21 VAL A 33 -14.210 -2.846 -25.750 1.00 1.00 H new ATOM 0 HG22 VAL A 33 -14.929 -3.699 -24.364 1.00 1.00 H new ATOM 0 HG23 VAL A 33 -14.510 -4.597 -25.842 1.00 1.00 H new ATOM 502 N HIS A 34 -18.494 -3.934 -23.523 1.00 12.40 N ATOM 503 CA HIS A 34 -18.881 -4.072 -22.093 1.00 22.01 C ATOM 504 C HIS A 34 -19.217 -5.545 -21.780 1.00 4.22 C ATOM 505 O HIS A 34 -18.739 -6.109 -20.784 1.00 61.04 O ATOM 506 CB HIS A 34 -20.104 -3.156 -21.768 1.00 60.53 C ATOM 507 CG HIS A 34 -20.568 -3.176 -20.318 1.00 74.32 C ATOM 508 ND1 HIS A 34 -20.341 -2.133 -19.445 1.00 24.22 N ATOM 509 CD2 HIS A 34 -21.287 -4.091 -19.611 1.00 42.43 C ATOM 510 CE1 HIS A 34 -20.889 -2.406 -18.279 1.00 23.50 C ATOM 511 NE2 HIS A 34 -21.467 -3.584 -18.356 1.00 31.32 N ATOM 0 H HIS A 34 -19.069 -3.270 -24.042 1.00 12.40 H new ATOM 0 HA HIS A 34 -18.043 -3.760 -21.470 1.00 22.01 H new ATOM 0 HB2 HIS A 34 -19.850 -2.131 -22.036 1.00 60.53 H new ATOM 0 HB3 HIS A 34 -20.938 -3.454 -22.403 1.00 60.53 H new ATOM 0 HD2 HIS A 34 -21.648 -5.041 -19.975 1.00 42.43 H new ATOM 0 HE1 HIS A 34 -20.867 -1.769 -17.407 1.00 23.50 H new ATOM 0 HE2 HIS A 34 -21.970 -4.046 -17.599 1.00 31.32 H new ATOM 520 N LYS A 35 -20.042 -6.132 -22.667 1.00 75.41 N ATOM 521 CA LYS A 35 -20.477 -7.530 -22.597 1.00 72.12 C ATOM 522 C LYS A 35 -19.264 -8.470 -22.667 1.00 14.22 C ATOM 523 O LYS A 35 -19.125 -9.360 -21.833 1.00 31.54 O ATOM 524 CB LYS A 35 -21.461 -7.807 -23.760 1.00 43.23 C ATOM 525 CG LYS A 35 -22.018 -9.244 -23.811 1.00 65.01 C ATOM 526 CD LYS A 35 -22.884 -9.483 -25.064 1.00 75.51 C ATOM 527 CE LYS A 35 -23.500 -10.890 -25.090 1.00 64.24 C ATOM 528 NZ LYS A 35 -24.434 -11.117 -23.952 1.00 73.11 N ATOM 0 H LYS A 35 -20.430 -5.633 -23.467 1.00 75.41 H new ATOM 0 HA LYS A 35 -20.983 -7.713 -21.649 1.00 72.12 H new ATOM 0 HB2 LYS A 35 -22.297 -7.112 -23.683 1.00 43.23 H new ATOM 0 HB3 LYS A 35 -20.956 -7.595 -24.702 1.00 43.23 H new ATOM 0 HG2 LYS A 35 -21.191 -9.954 -23.801 1.00 65.01 H new ATOM 0 HG3 LYS A 35 -22.613 -9.434 -22.918 1.00 65.01 H new ATOM 0 HD2 LYS A 35 -23.681 -8.740 -25.099 1.00 75.51 H new ATOM 0 HD3 LYS A 35 -22.275 -9.339 -25.956 1.00 75.51 H new ATOM 0 HE2 LYS A 35 -24.033 -11.034 -26.030 1.00 64.24 H new ATOM 0 HE3 LYS A 35 -22.704 -11.634 -25.058 1.00 64.24 H new ATOM 0 HZ1 LYS A 35 -24.952 -12.007 -24.100 1.00 73.11 H new ATOM 0 HZ2 LYS A 35 -23.893 -11.174 -23.065 1.00 73.11 H new ATOM 0 HZ3 LYS A 35 -25.110 -10.329 -23.895 1.00 73.11 H new ATOM 542 N ARG A 36 -18.369 -8.213 -23.641 1.00 3.11 N ATOM 543 CA ARG A 36 -17.204 -9.081 -23.905 1.00 71.10 C ATOM 544 C ARG A 36 -16.128 -8.984 -22.796 1.00 11.42 C ATOM 545 O ARG A 36 -15.320 -9.911 -22.632 1.00 3.14 O ATOM 546 CB ARG A 36 -16.596 -8.756 -25.290 1.00 41.43 C ATOM 547 CG ARG A 36 -17.555 -9.004 -26.481 1.00 22.43 C ATOM 548 CD ARG A 36 -18.143 -10.434 -26.489 1.00 60.22 C ATOM 549 NE ARG A 36 -18.996 -10.688 -27.661 1.00 41.10 N ATOM 550 CZ ARG A 36 -19.052 -11.844 -28.334 1.00 33.41 C ATOM 551 NH1 ARG A 36 -18.304 -12.885 -27.974 1.00 10.23 N ATOM 552 NH2 ARG A 36 -19.872 -11.961 -29.361 1.00 3.53 N ATOM 0 H ARG A 36 -18.432 -7.406 -24.262 1.00 3.11 H new ATOM 0 HA ARG A 36 -17.562 -10.111 -23.905 1.00 71.10 H new ATOM 0 HB2 ARG A 36 -16.284 -7.712 -25.301 1.00 41.43 H new ATOM 0 HB3 ARG A 36 -15.698 -9.358 -25.430 1.00 41.43 H new ATOM 0 HG2 ARG A 36 -18.370 -8.281 -26.442 1.00 22.43 H new ATOM 0 HG3 ARG A 36 -17.020 -8.831 -27.415 1.00 22.43 H new ATOM 0 HD2 ARG A 36 -17.328 -11.158 -26.473 1.00 60.22 H new ATOM 0 HD3 ARG A 36 -18.725 -10.589 -25.580 1.00 60.22 H new ATOM 0 HE ARG A 36 -19.590 -9.925 -27.985 1.00 41.10 H new ATOM 0 HH11 ARG A 36 -17.676 -12.809 -27.174 1.00 10.23 H new ATOM 0 HH12 ARG A 36 -18.359 -13.758 -28.498 1.00 10.23 H new ATOM 0 HH21 ARG A 36 -20.458 -11.174 -29.638 1.00 3.53 H new ATOM 0 HH22 ARG A 36 -19.920 -12.839 -29.878 1.00 3.53 H new ATOM 566 N SER A 37 -16.123 -7.863 -22.053 1.00 54.30 N ATOM 567 CA SER A 37 -15.254 -7.691 -20.873 1.00 31.43 C ATOM 568 C SER A 37 -15.798 -8.487 -19.674 1.00 41.44 C ATOM 569 O SER A 37 -15.024 -9.009 -18.869 1.00 11.30 O ATOM 570 CB SER A 37 -15.139 -6.193 -20.521 1.00 42.44 C ATOM 571 OG SER A 37 -14.533 -5.469 -21.576 1.00 5.13 O ATOM 0 H SER A 37 -16.716 -7.057 -22.250 1.00 54.30 H new ATOM 0 HA SER A 37 -14.262 -8.076 -21.110 1.00 31.43 H new ATOM 0 HB2 SER A 37 -16.130 -5.786 -20.318 1.00 42.44 H new ATOM 0 HB3 SER A 37 -14.553 -6.074 -19.610 1.00 42.44 H new ATOM 0 HG SER A 37 -15.178 -5.350 -22.304 1.00 5.13 H new ATOM 669 N PHE A 44 -5.767 -13.276 -20.824 1.00 1.22 N ATOM 670 CA PHE A 44 -4.956 -14.121 -21.708 1.00 22.53 C ATOM 671 C PHE A 44 -3.473 -13.777 -21.533 1.00 64.34 C ATOM 672 O PHE A 44 -3.077 -12.627 -21.739 1.00 4.44 O ATOM 673 CB PHE A 44 -5.340 -13.919 -23.195 1.00 1.13 C ATOM 674 CG PHE A 44 -6.799 -14.202 -23.540 1.00 12.12 C ATOM 675 CD1 PHE A 44 -7.259 -15.510 -23.637 1.00 4.01 C ATOM 676 CD2 PHE A 44 -7.702 -13.164 -23.792 1.00 63.04 C ATOM 677 CE1 PHE A 44 -8.566 -15.775 -23.973 1.00 14.11 C ATOM 678 CE2 PHE A 44 -9.012 -13.432 -24.124 1.00 43.40 C ATOM 679 CZ PHE A 44 -9.444 -14.736 -24.217 1.00 71.41 C ATOM 0 HA PHE A 44 -5.143 -15.160 -21.436 1.00 22.53 H new ATOM 0 HB2 PHE A 44 -5.111 -12.891 -23.475 1.00 1.13 H new ATOM 0 HB3 PHE A 44 -4.708 -14.564 -23.806 1.00 1.13 H new ATOM 0 HD1 PHE A 44 -6.581 -16.329 -23.446 1.00 4.01 H new ATOM 0 HD2 PHE A 44 -7.368 -12.139 -23.725 1.00 63.04 H new ATOM 0 HE1 PHE A 44 -8.907 -16.797 -24.046 1.00 14.11 H new ATOM 0 HE2 PHE A 44 -9.699 -12.620 -24.311 1.00 43.40 H new ATOM 0 HZ PHE A 44 -10.470 -14.947 -24.481 1.00 71.41 H new ATOM 689 N HIS A 45 -2.671 -14.784 -21.199 1.00 41.53 N ATOM 690 CA HIS A 45 -1.229 -14.611 -21.011 1.00 3.11 C ATOM 691 C HIS A 45 -0.572 -14.744 -22.381 1.00 3.23 C ATOM 692 O HIS A 45 -1.004 -15.560 -23.204 1.00 14.22 O ATOM 693 CB HIS A 45 -0.652 -15.663 -20.030 1.00 22.10 C ATOM 694 CG HIS A 45 -1.225 -15.556 -18.649 1.00 25.30 C ATOM 695 ND1 HIS A 45 -2.285 -16.317 -18.213 1.00 35.34 N ATOM 696 CD2 HIS A 45 -0.877 -14.772 -17.607 1.00 13.23 C ATOM 697 CE1 HIS A 45 -2.555 -16.009 -16.965 1.00 54.14 C ATOM 698 NE2 HIS A 45 -1.717 -15.076 -16.576 1.00 53.34 N ATOM 0 H HIS A 45 -2.997 -15.739 -21.051 1.00 41.53 H new ATOM 0 HA HIS A 45 -1.028 -13.632 -20.575 1.00 3.11 H new ATOM 0 HB2 HIS A 45 -0.847 -16.661 -20.421 1.00 22.10 H new ATOM 0 HB3 HIS A 45 0.431 -15.547 -19.978 1.00 22.10 H new ATOM 0 HD2 HIS A 45 -0.082 -14.041 -17.592 1.00 13.23 H new ATOM 0 HE1 HIS A 45 -3.335 -16.449 -16.361 1.00 54.14 H new ATOM 0 HE2 HIS A 45 -1.697 -14.647 -15.651 1.00 53.34 H new ATOM 707 N CYS A 46 0.440 -13.893 -22.614 1.00 61.32 N ATOM 708 CA CYS A 46 1.170 -13.819 -23.887 1.00 62.21 C ATOM 709 C CYS A 46 1.901 -15.135 -24.177 1.00 42.11 C ATOM 710 O CYS A 46 1.567 -15.824 -25.150 1.00 55.22 O ATOM 711 CB CYS A 46 2.161 -12.639 -23.834 1.00 65.11 C ATOM 712 SG CYS A 46 3.072 -12.319 -25.383 1.00 71.52 S ATOM 0 H CYS A 46 0.777 -13.230 -21.915 1.00 61.32 H new ATOM 0 HA CYS A 46 0.460 -13.656 -24.698 1.00 62.21 H new ATOM 0 HB2 CYS A 46 1.613 -11.737 -23.561 1.00 65.11 H new ATOM 0 HB3 CYS A 46 2.883 -12.827 -23.039 1.00 65.11 H new ATOM 0 HG CYS A 46 4.271 -11.902 -25.103 1.00 71.52 H new ATOM 717 N ASN A 47 2.882 -15.471 -23.310 1.00 54.24 N ATOM 718 CA ASN A 47 3.663 -16.715 -23.393 1.00 62.12 C ATOM 719 C ASN A 47 4.657 -16.784 -22.212 1.00 13.01 C ATOM 720 O ASN A 47 4.590 -17.703 -21.385 1.00 45.21 O ATOM 721 CB ASN A 47 4.404 -16.837 -24.765 1.00 53.51 C ATOM 722 CG ASN A 47 5.386 -18.017 -24.849 1.00 72.04 C ATOM 723 OD1 ASN A 47 6.575 -17.860 -24.595 1.00 33.41 O ATOM 724 ND2 ASN A 47 4.895 -19.205 -25.177 1.00 40.45 N ATOM 0 H ASN A 47 3.153 -14.877 -22.527 1.00 54.24 H new ATOM 0 HA ASN A 47 2.978 -17.560 -23.327 1.00 62.12 H new ATOM 0 HB2 ASN A 47 3.663 -16.939 -25.558 1.00 53.51 H new ATOM 0 HB3 ASN A 47 4.948 -15.912 -24.955 1.00 53.51 H new ATOM 0 HD21 ASN A 47 5.511 -20.017 -25.223 1.00 40.45 H new ATOM 0 HD22 ASN A 47 3.901 -19.307 -25.383 1.00 40.45 H new ATOM 731 N GLN A 48 5.557 -15.785 -22.145 1.00 33.52 N ATOM 732 CA GLN A 48 6.652 -15.737 -21.148 1.00 60.33 C ATOM 733 C GLN A 48 6.980 -14.277 -20.758 1.00 44.10 C ATOM 734 O GLN A 48 7.498 -14.013 -19.670 1.00 30.34 O ATOM 735 CB GLN A 48 7.919 -16.454 -21.728 1.00 2.13 C ATOM 736 CG GLN A 48 9.161 -16.491 -20.794 1.00 4.42 C ATOM 737 CD GLN A 48 8.934 -17.250 -19.486 1.00 71.44 C ATOM 738 OE1 GLN A 48 9.137 -18.464 -19.402 1.00 23.32 O ATOM 739 NE2 GLN A 48 8.535 -16.532 -18.445 1.00 44.34 N ATOM 0 H GLN A 48 5.549 -14.986 -22.779 1.00 33.52 H new ATOM 0 HA GLN A 48 6.330 -16.256 -20.245 1.00 60.33 H new ATOM 0 HB2 GLN A 48 7.649 -17.479 -21.983 1.00 2.13 H new ATOM 0 HB3 GLN A 48 8.201 -15.958 -22.657 1.00 2.13 H new ATOM 0 HG2 GLN A 48 9.992 -16.951 -21.329 1.00 4.42 H new ATOM 0 HG3 GLN A 48 9.459 -15.468 -20.562 1.00 4.42 H new ATOM 0 HE21 GLN A 48 8.376 -15.530 -18.548 1.00 44.34 H new ATOM 0 HE22 GLN A 48 8.387 -16.982 -17.542 1.00 44.34 H new ATOM 748 N CYS A 49 6.643 -13.329 -21.655 1.00 22.21 N ATOM 749 CA CYS A 49 7.027 -11.904 -21.544 1.00 14.04 C ATOM 750 C CYS A 49 6.212 -11.112 -20.486 1.00 74.33 C ATOM 751 O CYS A 49 6.241 -9.876 -20.469 1.00 2.45 O ATOM 752 CB CYS A 49 6.905 -11.259 -22.939 1.00 52.04 C ATOM 753 SG CYS A 49 5.276 -11.466 -23.726 1.00 30.03 S ATOM 0 H CYS A 49 6.090 -13.532 -22.488 1.00 22.21 H new ATOM 0 HA CYS A 49 8.056 -11.863 -21.188 1.00 14.04 H new ATOM 0 HB2 CYS A 49 7.120 -10.194 -22.853 1.00 52.04 H new ATOM 0 HB3 CYS A 49 7.667 -11.687 -23.591 1.00 52.04 H new ATOM 0 HG CYS A 49 4.343 -11.119 -22.890 1.00 30.03 H new ATOM 758 N GLY A 50 5.464 -11.821 -19.617 1.00 2.32 N ATOM 759 CA GLY A 50 4.838 -11.216 -18.437 1.00 61.21 C ATOM 760 C GLY A 50 3.487 -10.561 -18.699 1.00 15.22 C ATOM 761 O GLY A 50 2.639 -10.506 -17.793 1.00 33.30 O ATOM 0 H GLY A 50 5.281 -12.820 -19.717 1.00 2.32 H new ATOM 0 HA2 GLY A 50 4.712 -11.985 -17.675 1.00 61.21 H new ATOM 0 HA3 GLY A 50 5.516 -10.468 -18.026 1.00 61.21 H new ATOM 765 N ALA A 51 3.276 -10.082 -19.935 1.00 72.34 N ATOM 766 CA ALA A 51 2.059 -9.367 -20.323 1.00 64.05 C ATOM 767 C ALA A 51 0.826 -10.289 -20.346 1.00 21.03 C ATOM 768 O ALA A 51 0.906 -11.455 -20.767 1.00 54.44 O ATOM 769 CB ALA A 51 2.275 -8.712 -21.688 1.00 74.42 C ATOM 0 H ALA A 51 3.950 -10.182 -20.694 1.00 72.34 H new ATOM 0 HA ALA A 51 1.859 -8.600 -19.575 1.00 64.05 H new ATOM 0 HB1 ALA A 51 1.372 -8.178 -21.982 1.00 74.42 H new ATOM 0 HB2 ALA A 51 3.108 -8.011 -21.628 1.00 74.42 H new ATOM 0 HB3 ALA A 51 2.500 -9.480 -22.428 1.00 74.42 H new ATOM 775 N SER A 52 -0.313 -9.738 -19.901 1.00 73.24 N ATOM 776 CA SER A 52 -1.600 -10.457 -19.854 1.00 33.43 C ATOM 777 C SER A 52 -2.757 -9.486 -20.144 1.00 55.25 C ATOM 778 O SER A 52 -2.850 -8.436 -19.501 1.00 14.12 O ATOM 779 CB SER A 52 -1.767 -11.127 -18.471 1.00 10.44 C ATOM 780 OG SER A 52 -1.650 -10.197 -17.393 1.00 20.22 O ATOM 0 H SER A 52 -0.370 -8.778 -19.562 1.00 73.24 H new ATOM 0 HA SER A 52 -1.614 -11.234 -20.618 1.00 33.43 H new ATOM 0 HB2 SER A 52 -2.741 -11.614 -18.422 1.00 10.44 H new ATOM 0 HB3 SER A 52 -1.015 -11.907 -18.356 1.00 10.44 H new ATOM 0 HG SER A 52 -1.862 -9.296 -17.714 1.00 20.22 H new ATOM 786 N PHE A 53 -3.624 -9.843 -21.107 1.00 1.22 N ATOM 787 CA PHE A 53 -4.710 -8.977 -21.580 1.00 3.14 C ATOM 788 C PHE A 53 -5.980 -9.816 -21.753 1.00 24.21 C ATOM 789 O PHE A 53 -5.949 -10.823 -22.459 1.00 13.11 O ATOM 790 CB PHE A 53 -4.335 -8.342 -22.949 1.00 64.32 C ATOM 791 CG PHE A 53 -2.946 -7.687 -23.003 1.00 11.02 C ATOM 792 CD1 PHE A 53 -2.731 -6.404 -22.506 1.00 54.11 C ATOM 793 CD2 PHE A 53 -1.863 -8.361 -23.566 1.00 52.04 C ATOM 794 CE1 PHE A 53 -1.481 -5.823 -22.572 1.00 64.04 C ATOM 795 CE2 PHE A 53 -0.619 -7.774 -23.632 1.00 63.33 C ATOM 796 CZ PHE A 53 -0.427 -6.505 -23.140 1.00 4.02 C ATOM 0 H PHE A 53 -3.588 -10.746 -21.580 1.00 1.22 H new ATOM 0 HA PHE A 53 -4.875 -8.184 -20.851 1.00 3.14 H new ATOM 0 HB2 PHE A 53 -4.386 -9.114 -23.717 1.00 64.32 H new ATOM 0 HB3 PHE A 53 -5.084 -7.591 -23.202 1.00 64.32 H new ATOM 0 HD1 PHE A 53 -3.551 -5.858 -22.064 1.00 54.11 H new ATOM 0 HD2 PHE A 53 -2.002 -9.358 -23.956 1.00 52.04 H new ATOM 0 HE1 PHE A 53 -1.328 -4.830 -22.177 1.00 64.04 H new ATOM 0 HE2 PHE A 53 0.208 -8.312 -24.071 1.00 63.33 H new ATOM 0 HZ PHE A 53 0.548 -6.044 -23.198 1.00 4.02 H new ATOM 806 N THR A 54 -7.094 -9.409 -21.117 1.00 2.50 N ATOM 807 CA THR A 54 -8.407 -10.042 -21.367 1.00 21.32 C ATOM 808 C THR A 54 -8.975 -9.553 -22.712 1.00 12.44 C ATOM 809 O THR A 54 -9.827 -10.215 -23.319 1.00 60.23 O ATOM 810 CB THR A 54 -9.429 -9.786 -20.199 1.00 41.11 C ATOM 811 OG1 THR A 54 -10.636 -10.564 -20.396 1.00 33.45 O ATOM 812 CG2 THR A 54 -9.797 -8.300 -20.051 1.00 73.11 C ATOM 0 H THR A 54 -7.115 -8.653 -20.433 1.00 2.50 H new ATOM 0 HA THR A 54 -8.252 -11.120 -21.412 1.00 21.32 H new ATOM 0 HB THR A 54 -8.933 -10.099 -19.280 1.00 41.11 H new ATOM 0 HG1 THR A 54 -11.259 -10.393 -19.659 1.00 33.45 H new ATOM 0 HG21 THR A 54 -10.505 -8.180 -19.231 1.00 73.11 H new ATOM 0 HG22 THR A 54 -8.897 -7.722 -19.841 1.00 73.11 H new ATOM 0 HG23 THR A 54 -10.250 -7.943 -20.976 1.00 73.11 H new ATOM 820 N GLN A 55 -8.478 -8.390 -23.166 1.00 20.12 N ATOM 821 CA GLN A 55 -8.835 -7.807 -24.456 1.00 21.32 C ATOM 822 C GLN A 55 -7.877 -8.329 -25.528 1.00 35.14 C ATOM 823 O GLN A 55 -6.673 -8.036 -25.487 1.00 24.51 O ATOM 824 CB GLN A 55 -8.766 -6.262 -24.379 1.00 33.20 C ATOM 825 CG GLN A 55 -9.665 -5.648 -23.285 1.00 22.25 C ATOM 826 CD GLN A 55 -11.159 -6.004 -23.435 1.00 61.23 C ATOM 827 OE1 GLN A 55 -11.677 -6.171 -24.543 1.00 64.11 O ATOM 828 NE2 GLN A 55 -11.860 -6.131 -22.320 1.00 70.35 N ATOM 0 H GLN A 55 -7.811 -7.828 -22.637 1.00 20.12 H new ATOM 0 HA GLN A 55 -9.854 -8.093 -24.715 1.00 21.32 H new ATOM 0 HB2 GLN A 55 -7.734 -5.963 -24.197 1.00 33.20 H new ATOM 0 HB3 GLN A 55 -9.052 -5.847 -25.345 1.00 33.20 H new ATOM 0 HG2 GLN A 55 -9.317 -5.986 -22.309 1.00 22.25 H new ATOM 0 HG3 GLN A 55 -9.556 -4.564 -23.304 1.00 22.25 H new ATOM 0 HE21 GLN A 55 -11.410 -5.988 -21.416 1.00 70.35 H new ATOM 0 HE22 GLN A 55 -12.850 -6.372 -22.365 1.00 70.35 H new ATOM 837 N LYS A 56 -8.419 -9.111 -26.472 1.00 52.34 N ATOM 838 CA LYS A 56 -7.651 -9.683 -27.595 1.00 25.12 C ATOM 839 C LYS A 56 -7.140 -8.582 -28.547 1.00 35.54 C ATOM 840 O LYS A 56 -6.209 -8.814 -29.307 1.00 51.25 O ATOM 841 CB LYS A 56 -8.509 -10.725 -28.357 1.00 24.24 C ATOM 842 CG LYS A 56 -9.783 -10.153 -29.000 1.00 33.23 C ATOM 843 CD LYS A 56 -10.617 -11.236 -29.709 1.00 72.24 C ATOM 844 CE LYS A 56 -11.832 -10.640 -30.434 1.00 11.21 C ATOM 845 NZ LYS A 56 -11.434 -9.682 -31.503 1.00 61.44 N ATOM 0 H LYS A 56 -9.406 -9.368 -26.481 1.00 52.34 H new ATOM 0 HA LYS A 56 -6.776 -10.188 -27.185 1.00 25.12 H new ATOM 0 HB2 LYS A 56 -7.897 -11.181 -29.135 1.00 24.24 H new ATOM 0 HB3 LYS A 56 -8.791 -11.520 -27.666 1.00 24.24 H new ATOM 0 HG2 LYS A 56 -10.391 -9.674 -28.233 1.00 33.23 H new ATOM 0 HG3 LYS A 56 -9.509 -9.380 -29.718 1.00 33.23 H new ATOM 0 HD2 LYS A 56 -9.990 -11.765 -30.426 1.00 72.24 H new ATOM 0 HD3 LYS A 56 -10.955 -11.971 -28.978 1.00 72.24 H new ATOM 0 HE2 LYS A 56 -12.423 -11.445 -30.871 1.00 11.21 H new ATOM 0 HE3 LYS A 56 -12.471 -10.131 -29.712 1.00 11.21 H new ATOM 0 HZ1 LYS A 56 -12.251 -9.487 -32.116 1.00 61.44 H new ATOM 0 HZ2 LYS A 56 -11.106 -8.795 -31.070 1.00 61.44 H new ATOM 0 HZ3 LYS A 56 -10.666 -10.094 -32.070 1.00 61.44 H new ATOM 859 N GLY A 57 -7.759 -7.383 -28.497 1.00 50.34 N ATOM 860 CA GLY A 57 -7.253 -6.216 -29.224 1.00 31.13 C ATOM 861 C GLY A 57 -5.853 -5.809 -28.750 1.00 1.02 C ATOM 862 O GLY A 57 -4.973 -5.497 -29.562 1.00 72.32 O ATOM 0 H GLY A 57 -8.608 -7.206 -27.960 1.00 50.34 H new ATOM 0 HA2 GLY A 57 -7.225 -6.437 -30.291 1.00 31.13 H new ATOM 0 HA3 GLY A 57 -7.939 -5.380 -29.090 1.00 31.13 H new ATOM 866 N ASN A 58 -5.658 -5.839 -27.418 1.00 34.41 N ATOM 867 CA ASN A 58 -4.362 -5.552 -26.778 1.00 4.42 C ATOM 868 C ASN A 58 -3.397 -6.747 -26.946 1.00 42.30 C ATOM 869 O ASN A 58 -2.205 -6.555 -27.212 1.00 24.34 O ATOM 870 CB ASN A 58 -4.547 -5.239 -25.265 1.00 23.21 C ATOM 871 CG ASN A 58 -5.378 -3.992 -24.954 1.00 2.35 C ATOM 872 OD1 ASN A 58 -6.299 -3.633 -25.684 1.00 34.03 O ATOM 873 ND2 ASN A 58 -5.051 -3.319 -23.859 1.00 72.54 N ATOM 0 H ASN A 58 -6.399 -6.064 -26.754 1.00 34.41 H new ATOM 0 HA ASN A 58 -3.935 -4.677 -27.268 1.00 4.42 H new ATOM 0 HB2 ASN A 58 -5.018 -6.098 -24.788 1.00 23.21 H new ATOM 0 HB3 ASN A 58 -3.563 -5.122 -24.812 1.00 23.21 H new ATOM 0 HD21 ASN A 58 -5.569 -2.479 -23.603 1.00 72.54 H new ATOM 0 HD22 ASN A 58 -4.281 -3.642 -23.273 1.00 72.54 H new ATOM 880 N LEU A 59 -3.945 -7.970 -26.784 1.00 22.45 N ATOM 881 CA LEU A 59 -3.165 -9.219 -26.843 1.00 11.43 C ATOM 882 C LEU A 59 -2.500 -9.400 -28.220 1.00 41.25 C ATOM 883 O LEU A 59 -1.282 -9.519 -28.296 1.00 12.03 O ATOM 884 CB LEU A 59 -4.075 -10.428 -26.528 1.00 62.55 C ATOM 885 CG LEU A 59 -3.355 -11.816 -26.486 1.00 35.34 C ATOM 886 CD1 LEU A 59 -2.459 -11.955 -25.234 1.00 41.20 C ATOM 887 CD2 LEU A 59 -4.365 -12.972 -26.585 1.00 24.11 C ATOM 0 H LEU A 59 -4.939 -8.116 -26.609 1.00 22.45 H new ATOM 0 HA LEU A 59 -2.375 -9.159 -26.094 1.00 11.43 H new ATOM 0 HB2 LEU A 59 -4.556 -10.258 -25.565 1.00 62.55 H new ATOM 0 HB3 LEU A 59 -4.866 -10.471 -27.277 1.00 62.55 H new ATOM 0 HG LEU A 59 -2.703 -11.872 -27.358 1.00 35.34 H new ATOM 0 HD11 LEU A 59 -1.975 -12.932 -25.239 1.00 41.20 H new ATOM 0 HD12 LEU A 59 -1.699 -11.174 -25.242 1.00 41.20 H new ATOM 0 HD13 LEU A 59 -3.070 -11.858 -24.337 1.00 41.20 H new ATOM 0 HD21 LEU A 59 -3.834 -13.923 -26.553 1.00 24.11 H new ATOM 0 HD22 LEU A 59 -5.063 -12.918 -25.749 1.00 24.11 H new ATOM 0 HD23 LEU A 59 -4.915 -12.895 -27.523 1.00 24.11 H new ATOM 899 N LEU A 60 -3.323 -9.366 -29.296 1.00 51.24 N ATOM 900 CA LEU A 60 -2.865 -9.584 -30.685 1.00 12.44 C ATOM 901 C LEU A 60 -1.811 -8.542 -31.104 1.00 14.11 C ATOM 902 O LEU A 60 -0.903 -8.860 -31.867 1.00 0.32 O ATOM 903 CB LEU A 60 -4.062 -9.563 -31.674 1.00 73.11 C ATOM 904 CG LEU A 60 -5.121 -10.701 -31.519 1.00 55.30 C ATOM 905 CD1 LEU A 60 -6.323 -10.462 -32.461 1.00 53.33 C ATOM 906 CD2 LEU A 60 -4.499 -12.092 -31.769 1.00 24.53 C ATOM 0 H LEU A 60 -4.324 -9.186 -29.222 1.00 51.24 H new ATOM 0 HA LEU A 60 -2.399 -10.569 -30.721 1.00 12.44 H new ATOM 0 HB2 LEU A 60 -4.573 -8.606 -31.569 1.00 73.11 H new ATOM 0 HB3 LEU A 60 -3.666 -9.603 -32.689 1.00 73.11 H new ATOM 0 HG LEU A 60 -5.479 -10.680 -30.490 1.00 55.30 H new ATOM 0 HD11 LEU A 60 -7.048 -11.266 -32.337 1.00 53.33 H new ATOM 0 HD12 LEU A 60 -6.793 -9.509 -32.217 1.00 53.33 H new ATOM 0 HD13 LEU A 60 -5.977 -10.442 -33.494 1.00 53.33 H new ATOM 0 HD21 LEU A 60 -5.265 -12.859 -31.653 1.00 24.53 H new ATOM 0 HD22 LEU A 60 -4.095 -12.133 -32.780 1.00 24.53 H new ATOM 0 HD23 LEU A 60 -3.698 -12.267 -31.051 1.00 24.53 H new ATOM 918 N ARG A 61 -1.957 -7.304 -30.593 1.00 55.15 N ATOM 919 CA ARG A 61 -1.015 -6.199 -30.862 1.00 34.41 C ATOM 920 C ARG A 61 0.364 -6.515 -30.237 1.00 54.05 C ATOM 921 O ARG A 61 1.387 -6.405 -30.908 1.00 70.35 O ATOM 922 CB ARG A 61 -1.617 -4.861 -30.319 1.00 71.41 C ATOM 923 CG ARG A 61 -0.844 -3.543 -30.659 1.00 30.33 C ATOM 924 CD ARG A 61 0.391 -3.266 -29.766 1.00 40.42 C ATOM 925 NE ARG A 61 0.041 -3.264 -28.333 1.00 71.45 N ATOM 926 CZ ARG A 61 0.911 -3.121 -27.321 1.00 71.52 C ATOM 927 NH1 ARG A 61 2.213 -2.968 -27.550 1.00 70.11 N ATOM 928 NH2 ARG A 61 0.464 -3.128 -26.077 1.00 74.14 N ATOM 0 H ARG A 61 -2.731 -7.042 -29.982 1.00 55.15 H new ATOM 0 HA ARG A 61 -0.864 -6.087 -31.936 1.00 34.41 H new ATOM 0 HB2 ARG A 61 -2.633 -4.766 -30.703 1.00 71.41 H new ATOM 0 HB3 ARG A 61 -1.692 -4.939 -29.234 1.00 71.41 H new ATOM 0 HG2 ARG A 61 -0.521 -3.586 -31.699 1.00 30.33 H new ATOM 0 HG3 ARG A 61 -1.532 -2.702 -30.574 1.00 30.33 H new ATOM 0 HD2 ARG A 61 1.152 -4.023 -29.953 1.00 40.42 H new ATOM 0 HD3 ARG A 61 0.826 -2.304 -30.035 1.00 40.42 H new ATOM 0 HE ARG A 61 -0.943 -3.381 -28.091 1.00 71.45 H new ATOM 0 HH11 ARG A 61 2.565 -2.958 -28.507 1.00 70.11 H new ATOM 0 HH12 ARG A 61 2.859 -2.861 -26.768 1.00 70.11 H new ATOM 0 HH21 ARG A 61 -0.533 -3.241 -25.894 1.00 74.14 H new ATOM 0 HH22 ARG A 61 1.116 -3.020 -25.300 1.00 74.14 H new ATOM 942 N HIS A 62 0.357 -6.921 -28.952 1.00 62.23 N ATOM 943 CA HIS A 62 1.589 -7.182 -28.191 1.00 34.31 C ATOM 944 C HIS A 62 2.334 -8.441 -28.696 1.00 44.33 C ATOM 945 O HIS A 62 3.544 -8.387 -28.913 1.00 23.33 O ATOM 946 CB HIS A 62 1.274 -7.301 -26.676 1.00 24.10 C ATOM 947 CG HIS A 62 2.388 -7.909 -25.866 1.00 13.20 C ATOM 948 ND1 HIS A 62 3.519 -7.245 -25.496 1.00 62.15 N ATOM 949 CD2 HIS A 62 2.548 -9.199 -25.446 1.00 3.12 C ATOM 950 CE1 HIS A 62 4.325 -8.107 -24.883 1.00 12.15 C ATOM 951 NE2 HIS A 62 3.773 -9.317 -24.828 1.00 51.25 N ATOM 0 H HIS A 62 -0.498 -7.076 -28.418 1.00 62.23 H new ATOM 0 HA HIS A 62 2.254 -6.333 -28.349 1.00 34.31 H new ATOM 0 HB2 HIS A 62 1.052 -6.309 -26.282 1.00 24.10 H new ATOM 0 HB3 HIS A 62 0.375 -7.904 -26.548 1.00 24.10 H new ATOM 0 HD2 HIS A 62 1.831 -9.996 -25.577 1.00 3.12 H new ATOM 0 HE1 HIS A 62 5.297 -7.859 -24.483 1.00 12.15 H new ATOM 0 HE2 HIS A 62 4.175 -10.158 -24.414 1.00 51.25 H new ATOM 959 N ILE A 63 1.610 -9.575 -28.815 1.00 64.32 N ATOM 960 CA ILE A 63 2.217 -10.868 -29.191 1.00 71.23 C ATOM 961 C ILE A 63 2.868 -10.765 -30.585 1.00 43.15 C ATOM 962 O ILE A 63 3.907 -11.376 -30.823 1.00 64.53 O ATOM 963 CB ILE A 63 1.188 -12.077 -29.154 1.00 22.42 C ATOM 964 CG1 ILE A 63 0.067 -11.913 -30.232 1.00 35.24 C ATOM 965 CG2 ILE A 63 0.562 -12.227 -27.750 1.00 55.52 C ATOM 966 CD1 ILE A 63 -0.960 -13.041 -30.296 1.00 65.51 C ATOM 0 H ILE A 63 0.604 -9.620 -28.656 1.00 64.32 H new ATOM 0 HA ILE A 63 2.979 -11.084 -28.442 1.00 71.23 H new ATOM 0 HB ILE A 63 1.747 -12.984 -29.386 1.00 22.42 H new ATOM 0 HG12 ILE A 63 -0.459 -10.977 -30.043 1.00 35.24 H new ATOM 0 HG13 ILE A 63 0.540 -11.821 -31.210 1.00 35.24 H new ATOM 0 HG21 ILE A 63 -0.139 -13.062 -27.751 1.00 55.52 H new ATOM 0 HG22 ILE A 63 1.349 -12.415 -27.019 1.00 55.52 H new ATOM 0 HG23 ILE A 63 0.034 -11.310 -27.487 1.00 55.52 H new ATOM 0 HD11 ILE A 63 -1.690 -12.825 -31.077 1.00 65.51 H new ATOM 0 HD12 ILE A 63 -0.455 -13.980 -30.521 1.00 65.51 H new ATOM 0 HD13 ILE A 63 -1.470 -13.124 -29.336 1.00 65.51 H new ATOM 978 N LYS A 64 2.249 -9.942 -31.453 1.00 32.33 N ATOM 979 CA LYS A 64 2.713 -9.647 -32.815 1.00 34.52 C ATOM 980 C LYS A 64 4.154 -9.099 -32.835 1.00 54.42 C ATOM 981 O LYS A 64 4.958 -9.496 -33.689 1.00 75.12 O ATOM 982 CB LYS A 64 1.755 -8.614 -33.432 1.00 33.42 C ATOM 983 CG LYS A 64 2.131 -8.115 -34.835 1.00 23.01 C ATOM 984 CD LYS A 64 1.310 -6.886 -35.276 1.00 32.51 C ATOM 985 CE LYS A 64 1.467 -5.676 -34.321 1.00 42.41 C ATOM 986 NZ LYS A 64 0.814 -4.455 -34.859 1.00 50.40 N ATOM 0 H LYS A 64 1.387 -9.451 -31.215 1.00 32.33 H new ATOM 0 HA LYS A 64 2.718 -10.573 -33.390 1.00 34.52 H new ATOM 0 HB2 LYS A 64 0.758 -9.051 -33.477 1.00 33.42 H new ATOM 0 HB3 LYS A 64 1.697 -7.755 -32.764 1.00 33.42 H new ATOM 0 HG2 LYS A 64 3.191 -7.863 -34.853 1.00 23.01 H new ATOM 0 HG3 LYS A 64 1.983 -8.921 -35.553 1.00 23.01 H new ATOM 0 HD2 LYS A 64 1.618 -6.592 -36.279 1.00 32.51 H new ATOM 0 HD3 LYS A 64 0.257 -7.162 -35.334 1.00 32.51 H new ATOM 0 HE2 LYS A 64 1.035 -5.921 -33.351 1.00 42.41 H new ATOM 0 HE3 LYS A 64 2.526 -5.478 -34.157 1.00 42.41 H new ATOM 0 HZ1 LYS A 64 0.942 -3.669 -34.190 1.00 50.40 H new ATOM 0 HZ2 LYS A 64 1.244 -4.205 -35.773 1.00 50.40 H new ATOM 0 HZ3 LYS A 64 -0.202 -4.634 -34.992 1.00 50.40 H new ATOM 1000 N LEU A 65 4.456 -8.199 -31.875 1.00 24.13 N ATOM 1001 CA LEU A 65 5.756 -7.491 -31.795 1.00 32.41 C ATOM 1002 C LEU A 65 6.934 -8.483 -31.789 1.00 43.34 C ATOM 1003 O LEU A 65 7.893 -8.337 -32.546 1.00 72.23 O ATOM 1004 CB LEU A 65 5.814 -6.591 -30.525 1.00 63.33 C ATOM 1005 CG LEU A 65 4.610 -5.620 -30.325 1.00 53.21 C ATOM 1006 CD1 LEU A 65 4.791 -4.748 -29.070 1.00 34.43 C ATOM 1007 CD2 LEU A 65 4.389 -4.739 -31.563 1.00 43.43 C ATOM 0 H LEU A 65 3.806 -7.941 -31.132 1.00 24.13 H new ATOM 0 HA LEU A 65 5.843 -6.862 -32.681 1.00 32.41 H new ATOM 0 HB2 LEU A 65 5.886 -7.236 -29.649 1.00 63.33 H new ATOM 0 HB3 LEU A 65 6.730 -6.001 -30.562 1.00 63.33 H new ATOM 0 HG LEU A 65 3.722 -6.236 -30.183 1.00 53.21 H new ATOM 0 HD11 LEU A 65 3.934 -4.084 -28.962 1.00 34.43 H new ATOM 0 HD12 LEU A 65 4.868 -5.387 -28.191 1.00 34.43 H new ATOM 0 HD13 LEU A 65 5.700 -4.154 -29.167 1.00 34.43 H new ATOM 0 HD21 LEU A 65 3.543 -4.074 -31.390 1.00 43.43 H new ATOM 0 HD22 LEU A 65 5.284 -4.146 -31.752 1.00 43.43 H new ATOM 0 HD23 LEU A 65 4.184 -5.371 -32.427 1.00 43.43 H new ATOM 1019 N HIS A 66 6.809 -9.514 -30.948 1.00 43.24 N ATOM 1020 CA HIS A 66 7.850 -10.540 -30.745 1.00 13.53 C ATOM 1021 C HIS A 66 7.470 -11.889 -31.384 1.00 71.12 C ATOM 1022 O HIS A 66 8.204 -12.885 -31.217 1.00 5.22 O ATOM 1023 CB HIS A 66 8.130 -10.699 -29.222 1.00 44.13 C ATOM 1024 CG HIS A 66 6.960 -11.173 -28.389 1.00 44.45 C ATOM 1025 ND1 HIS A 66 6.827 -12.462 -27.941 1.00 35.34 N ATOM 1026 CD2 HIS A 66 5.897 -10.486 -27.874 1.00 10.14 C ATOM 1027 CE1 HIS A 66 5.738 -12.530 -27.179 1.00 54.31 C ATOM 1028 NE2 HIS A 66 5.128 -11.356 -27.110 1.00 0.22 N ATOM 0 H HIS A 66 5.975 -9.666 -30.380 1.00 43.24 H new ATOM 0 HA HIS A 66 8.759 -10.207 -31.246 1.00 13.53 H new ATOM 0 HB2 HIS A 66 8.953 -11.402 -29.093 1.00 44.13 H new ATOM 0 HB3 HIS A 66 8.467 -9.739 -28.830 1.00 44.13 H new ATOM 0 HD2 HIS A 66 5.688 -9.439 -28.034 1.00 10.14 H new ATOM 0 HE1 HIS A 66 5.396 -13.426 -26.682 1.00 54.31 H new ATOM 0 HE2 HIS A 66 4.272 -11.136 -26.602 1.00 0.22 H new