USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 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 -155:sc= -1.26 USER MOD Set 1.2: A 49 CYS SG : rot 170:sc= 1.74 USER MOD Set 1.3: A 62 HIS : no HE2:sc= 0.257 K(o=-2.3,f=-19!) USER MOD Set 1.4: A 66 HIS : no HD1:sc= -3.05 K(o=-2.3,f=-15!) 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=-0.0069) USER MOD Single : A 35 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0302) USER MOD Single : A 37 SER OG : rot 76:sc= 1.05 USER MOD Single : A 45 HIS : no HD1:sc= -0.0194 X(o=-0.019,f=-0.29) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 48 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.11) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot -38:sc= 0.00818 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0.048) USER MOD Single : A 56 LYS NZ :NH3+ 171:sc= -0.0108 (180deg=-0.109) USER MOD Single : A 58 ASN : amide:sc= -1.67! X(o=-1.7!,f=-1.2) USER MOD Single : A 64 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00208) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -7.126 -26.765 -4.241 1.00 61.42 N ATOM 435 CA VAL A 30 -8.503 -27.063 -4.697 1.00 74.24 C ATOM 436 C VAL A 30 -9.135 -25.852 -5.415 1.00 53.11 C ATOM 437 O VAL A 30 -10.016 -26.027 -6.257 1.00 45.03 O ATOM 438 CB VAL A 30 -9.415 -27.546 -3.501 1.00 31.21 C ATOM 439 CG1 VAL A 30 -8.880 -28.862 -2.883 1.00 14.42 C ATOM 440 CG2 VAL A 30 -9.560 -26.454 -2.421 1.00 43.41 C ATOM 0 HA VAL A 30 -8.435 -27.879 -5.416 1.00 74.24 H new ATOM 0 HB VAL A 30 -10.406 -27.742 -3.910 1.00 31.21 H new ATOM 0 HG11 VAL A 30 -9.529 -29.169 -2.063 1.00 14.42 H new ATOM 0 HG12 VAL A 30 -8.865 -29.642 -3.645 1.00 14.42 H new ATOM 0 HG13 VAL A 30 -7.870 -28.703 -2.506 1.00 14.42 H new ATOM 0 HG21 VAL A 30 -10.194 -26.822 -1.614 1.00 43.41 H new ATOM 0 HG22 VAL A 30 -8.577 -26.202 -2.024 1.00 43.41 H new ATOM 0 HG23 VAL A 30 -10.012 -25.565 -2.861 1.00 43.41 H new ATOM 450 N LEU A 31 -8.673 -24.632 -5.061 1.00 13.43 N ATOM 451 CA LEU A 31 -9.129 -23.371 -5.692 1.00 74.44 C ATOM 452 C LEU A 31 -8.811 -23.328 -7.204 1.00 23.40 C ATOM 453 O LEU A 31 -9.576 -22.753 -7.989 1.00 15.41 O ATOM 454 CB LEU A 31 -8.529 -22.138 -4.927 1.00 51.32 C ATOM 455 CG LEU A 31 -6.969 -22.123 -4.657 1.00 55.30 C ATOM 456 CD1 LEU A 31 -6.150 -21.641 -5.873 1.00 42.11 C ATOM 457 CD2 LEU A 31 -6.615 -21.293 -3.398 1.00 51.43 C ATOM 0 H LEU A 31 -7.974 -24.493 -4.331 1.00 13.43 H new ATOM 0 HA LEU A 31 -10.215 -23.325 -5.613 1.00 74.44 H new ATOM 0 HB2 LEU A 31 -8.780 -21.240 -5.491 1.00 51.32 H new ATOM 0 HB3 LEU A 31 -9.036 -22.062 -3.965 1.00 51.32 H new ATOM 0 HG LEU A 31 -6.689 -23.161 -4.477 1.00 55.30 H new ATOM 0 HD11 LEU A 31 -5.089 -21.653 -5.625 1.00 42.11 H new ATOM 0 HD12 LEU A 31 -6.332 -22.303 -6.720 1.00 42.11 H new ATOM 0 HD13 LEU A 31 -6.450 -20.626 -6.134 1.00 42.11 H new ATOM 0 HD21 LEU A 31 -5.536 -21.306 -3.245 1.00 51.43 H new ATOM 0 HD22 LEU A 31 -6.950 -20.265 -3.534 1.00 51.43 H new ATOM 0 HD23 LEU A 31 -7.110 -21.723 -2.527 1.00 51.43 H new ATOM 469 N MET A 32 -7.679 -23.953 -7.592 1.00 22.34 N ATOM 470 CA MET A 32 -7.253 -24.057 -8.999 1.00 53.34 C ATOM 471 C MET A 32 -8.111 -25.094 -9.730 1.00 11.12 C ATOM 472 O MET A 32 -8.600 -24.835 -10.827 1.00 55.41 O ATOM 473 CB MET A 32 -5.753 -24.450 -9.085 1.00 54.02 C ATOM 474 CG MET A 32 -5.228 -24.644 -10.520 1.00 12.14 C ATOM 475 SD MET A 32 -3.496 -25.137 -10.578 1.00 25.40 S ATOM 476 CE MET A 32 -3.244 -25.346 -12.346 1.00 33.21 C ATOM 0 H MET A 32 -7.037 -24.399 -6.937 1.00 22.34 H new ATOM 0 HA MET A 32 -7.385 -23.086 -9.476 1.00 53.34 H new ATOM 0 HB2 MET A 32 -5.159 -23.679 -8.595 1.00 54.02 H new ATOM 0 HB3 MET A 32 -5.599 -25.373 -8.527 1.00 54.02 H new ATOM 0 HG2 MET A 32 -5.832 -25.400 -11.022 1.00 12.14 H new ATOM 0 HG3 MET A 32 -5.354 -23.715 -11.075 1.00 12.14 H new ATOM 0 HE1 MET A 32 -2.214 -25.651 -12.533 1.00 33.21 H new ATOM 0 HE2 MET A 32 -3.923 -26.111 -12.722 1.00 33.21 H new ATOM 0 HE3 MET A 32 -3.441 -24.403 -12.856 1.00 33.21 H new ATOM 486 N VAL A 33 -8.295 -26.259 -9.076 1.00 23.12 N ATOM 487 CA VAL A 33 -9.065 -27.397 -9.618 1.00 11.12 C ATOM 488 C VAL A 33 -10.539 -26.999 -9.858 1.00 3.24 C ATOM 489 O VAL A 33 -11.161 -27.428 -10.836 1.00 74.51 O ATOM 490 CB VAL A 33 -8.969 -28.637 -8.646 1.00 21.30 C ATOM 491 CG1 VAL A 33 -9.779 -29.852 -9.158 1.00 44.44 C ATOM 492 CG2 VAL A 33 -7.490 -29.032 -8.399 1.00 31.01 C ATOM 0 H VAL A 33 -7.910 -26.438 -8.149 1.00 23.12 H new ATOM 0 HA VAL A 33 -8.634 -27.678 -10.579 1.00 11.12 H new ATOM 0 HB VAL A 33 -9.413 -28.331 -7.699 1.00 21.30 H new ATOM 0 HG11 VAL A 33 -9.680 -30.678 -8.454 1.00 44.44 H new ATOM 0 HG12 VAL A 33 -10.830 -29.577 -9.249 1.00 44.44 H new ATOM 0 HG13 VAL A 33 -9.399 -30.158 -10.132 1.00 44.44 H new ATOM 0 HG21 VAL A 33 -7.450 -29.889 -7.726 1.00 31.01 H new ATOM 0 HG22 VAL A 33 -7.020 -29.293 -9.347 1.00 31.01 H new ATOM 0 HG23 VAL A 33 -6.959 -28.193 -7.950 1.00 31.01 H new ATOM 502 N HIS A 34 -11.058 -26.130 -8.968 1.00 55.21 N ATOM 503 CA HIS A 34 -12.430 -25.598 -9.042 1.00 55.52 C ATOM 504 C HIS A 34 -12.595 -24.742 -10.318 1.00 2.51 C ATOM 505 O HIS A 34 -13.491 -24.987 -11.136 1.00 54.04 O ATOM 506 CB HIS A 34 -12.739 -24.761 -7.764 1.00 61.23 C ATOM 507 CG HIS A 34 -14.192 -24.371 -7.582 1.00 44.41 C ATOM 508 ND1 HIS A 34 -14.986 -24.896 -6.585 1.00 33.23 N ATOM 509 CD2 HIS A 34 -14.975 -23.482 -8.245 1.00 21.42 C ATOM 510 CE1 HIS A 34 -16.184 -24.353 -6.642 1.00 14.14 C ATOM 511 NE2 HIS A 34 -16.202 -23.492 -7.640 1.00 14.15 N ATOM 0 H HIS A 34 -10.530 -25.775 -8.171 1.00 55.21 H new ATOM 0 HA HIS A 34 -13.139 -26.424 -9.092 1.00 55.52 H new ATOM 0 HB2 HIS A 34 -12.420 -25.330 -6.891 1.00 61.23 H new ATOM 0 HB3 HIS A 34 -12.136 -23.853 -7.790 1.00 61.23 H new ATOM 0 HD2 HIS A 34 -14.684 -22.879 -9.092 1.00 21.42 H new ATOM 0 HE1 HIS A 34 -17.011 -24.575 -5.984 1.00 14.14 H new ATOM 0 HE2 HIS A 34 -17.003 -22.924 -7.917 1.00 14.15 H new ATOM 520 N LYS A 35 -11.688 -23.760 -10.479 1.00 2.04 N ATOM 521 CA LYS A 35 -11.701 -22.820 -11.620 1.00 50.43 C ATOM 522 C LYS A 35 -11.388 -23.537 -12.953 1.00 35.42 C ATOM 523 O LYS A 35 -11.848 -23.103 -14.011 1.00 4.12 O ATOM 524 CB LYS A 35 -10.683 -21.671 -11.379 1.00 2.24 C ATOM 525 CG LYS A 35 -11.020 -20.739 -10.190 1.00 34.34 C ATOM 526 CD LYS A 35 -9.967 -19.618 -10.007 1.00 31.30 C ATOM 527 CE LYS A 35 -10.303 -18.665 -8.848 1.00 0.44 C ATOM 528 NZ LYS A 35 -10.307 -19.363 -7.532 1.00 31.34 N ATOM 0 H LYS A 35 -10.925 -23.595 -9.823 1.00 2.04 H new ATOM 0 HA LYS A 35 -12.705 -22.402 -11.695 1.00 50.43 H new ATOM 0 HB2 LYS A 35 -9.698 -22.107 -11.212 1.00 2.24 H new ATOM 0 HB3 LYS A 35 -10.615 -21.069 -12.285 1.00 2.24 H new ATOM 0 HG2 LYS A 35 -12.001 -20.291 -10.349 1.00 34.34 H new ATOM 0 HG3 LYS A 35 -11.083 -21.328 -9.275 1.00 34.34 H new ATOM 0 HD2 LYS A 35 -8.991 -20.069 -9.829 1.00 31.30 H new ATOM 0 HD3 LYS A 35 -9.889 -19.045 -10.931 1.00 31.30 H new ATOM 0 HE2 LYS A 35 -9.576 -17.853 -8.825 1.00 0.44 H new ATOM 0 HE3 LYS A 35 -11.280 -18.214 -9.022 1.00 0.44 H new ATOM 0 HZ1 LYS A 35 -10.471 -18.671 -6.773 1.00 31.34 H new ATOM 0 HZ2 LYS A 35 -11.064 -20.077 -7.520 1.00 31.34 H new ATOM 0 HZ3 LYS A 35 -9.389 -19.829 -7.383 1.00 31.34 H new ATOM 542 N ARG A 36 -10.610 -24.632 -12.867 1.00 22.33 N ATOM 543 CA ARG A 36 -10.175 -25.429 -14.034 1.00 34.25 C ATOM 544 C ARG A 36 -11.390 -26.183 -14.608 1.00 14.21 C ATOM 545 O ARG A 36 -11.662 -26.114 -15.811 1.00 65.33 O ATOM 546 CB ARG A 36 -9.028 -26.421 -13.611 1.00 42.42 C ATOM 547 CG ARG A 36 -8.013 -26.827 -14.718 1.00 54.21 C ATOM 548 CD ARG A 36 -8.630 -27.556 -15.917 1.00 62.35 C ATOM 549 NE ARG A 36 -9.381 -28.761 -15.508 1.00 24.55 N ATOM 550 CZ ARG A 36 -10.449 -29.279 -16.143 1.00 51.23 C ATOM 551 NH1 ARG A 36 -10.929 -28.723 -17.255 1.00 61.51 N ATOM 552 NH2 ARG A 36 -11.056 -30.339 -15.648 1.00 72.52 N ATOM 0 H ARG A 36 -10.262 -24.993 -11.979 1.00 22.33 H new ATOM 0 HA ARG A 36 -9.775 -24.774 -14.808 1.00 34.25 H new ATOM 0 HB2 ARG A 36 -8.473 -25.969 -12.789 1.00 42.42 H new ATOM 0 HB3 ARG A 36 -9.489 -27.329 -13.222 1.00 42.42 H new ATOM 0 HG2 ARG A 36 -7.509 -25.930 -15.076 1.00 54.21 H new ATOM 0 HG3 ARG A 36 -7.250 -27.466 -14.275 1.00 54.21 H new ATOM 0 HD2 ARG A 36 -9.296 -26.877 -16.450 1.00 62.35 H new ATOM 0 HD3 ARG A 36 -7.841 -27.840 -16.613 1.00 62.35 H new ATOM 0 HE ARG A 36 -9.061 -29.244 -14.668 1.00 24.55 H new ATOM 0 HH11 ARG A 36 -10.486 -27.889 -17.640 1.00 61.51 H new ATOM 0 HH12 ARG A 36 -11.739 -29.131 -17.721 1.00 61.51 H new ATOM 0 HH21 ARG A 36 -10.716 -30.765 -14.786 1.00 72.52 H new ATOM 0 HH22 ARG A 36 -11.865 -30.733 -16.127 1.00 72.52 H new ATOM 566 N SER A 37 -12.107 -26.900 -13.717 1.00 34.51 N ATOM 567 CA SER A 37 -13.292 -27.699 -14.081 1.00 0.41 C ATOM 568 C SER A 37 -14.395 -26.826 -14.719 1.00 71.34 C ATOM 569 O SER A 37 -15.071 -27.255 -15.655 1.00 11.22 O ATOM 570 CB SER A 37 -13.839 -28.429 -12.831 1.00 41.33 C ATOM 571 OG SER A 37 -12.836 -29.222 -12.205 1.00 61.22 O ATOM 0 H SER A 37 -11.878 -26.940 -12.724 1.00 34.51 H new ATOM 0 HA SER A 37 -12.986 -28.435 -14.824 1.00 0.41 H new ATOM 0 HB2 SER A 37 -14.221 -27.697 -12.120 1.00 41.33 H new ATOM 0 HB3 SER A 37 -14.678 -29.063 -13.118 1.00 41.33 H new ATOM 0 HG SER A 37 -12.220 -28.641 -11.712 1.00 61.22 H new ATOM 669 N PHE A 44 -5.323 -13.993 -21.239 1.00 52.30 N ATOM 670 CA PHE A 44 -4.480 -13.629 -22.395 1.00 12.05 C ATOM 671 C PHE A 44 -3.037 -13.358 -21.956 1.00 72.34 C ATOM 672 O PHE A 44 -2.496 -12.254 -22.117 1.00 23.53 O ATOM 673 CB PHE A 44 -5.104 -12.448 -23.207 1.00 51.41 C ATOM 674 CG PHE A 44 -6.527 -12.739 -23.694 1.00 2.45 C ATOM 675 CD1 PHE A 44 -6.812 -13.926 -24.374 1.00 42.52 C ATOM 676 CD2 PHE A 44 -7.578 -11.850 -23.455 1.00 22.11 C ATOM 677 CE1 PHE A 44 -8.094 -14.211 -24.787 1.00 30.55 C ATOM 678 CE2 PHE A 44 -8.858 -12.137 -23.876 1.00 35.13 C ATOM 679 CZ PHE A 44 -9.115 -13.319 -24.539 1.00 22.34 C ATOM 0 HA PHE A 44 -4.445 -14.479 -23.077 1.00 12.05 H new ATOM 0 HB2 PHE A 44 -5.115 -11.553 -22.585 1.00 51.41 H new ATOM 0 HB3 PHE A 44 -4.470 -12.231 -24.066 1.00 51.41 H new ATOM 0 HD1 PHE A 44 -6.017 -14.628 -24.578 1.00 42.52 H new ATOM 0 HD2 PHE A 44 -7.384 -10.925 -22.933 1.00 22.11 H new ATOM 0 HE1 PHE A 44 -8.300 -15.135 -25.306 1.00 30.55 H new ATOM 0 HE2 PHE A 44 -9.659 -11.438 -23.687 1.00 35.13 H new ATOM 0 HZ PHE A 44 -10.119 -13.546 -24.865 1.00 22.34 H new ATOM 689 N HIS A 45 -2.428 -14.405 -21.387 1.00 12.34 N ATOM 690 CA HIS A 45 -1.102 -14.342 -20.775 1.00 3.45 C ATOM 691 C HIS A 45 -0.046 -14.627 -21.847 1.00 44.12 C ATOM 692 O HIS A 45 0.060 -15.756 -22.338 1.00 4.54 O ATOM 693 CB HIS A 45 -0.995 -15.365 -19.607 1.00 30.20 C ATOM 694 CG HIS A 45 0.328 -15.366 -18.851 1.00 73.32 C ATOM 695 ND1 HIS A 45 0.483 -14.814 -17.596 1.00 23.23 N ATOM 696 CD2 HIS A 45 1.549 -15.885 -19.170 1.00 30.03 C ATOM 697 CE1 HIS A 45 1.724 -14.999 -17.183 1.00 21.24 C ATOM 698 NE2 HIS A 45 2.382 -15.644 -18.117 1.00 50.51 N ATOM 0 H HIS A 45 -2.851 -15.332 -21.340 1.00 12.34 H new ATOM 0 HA HIS A 45 -0.935 -13.347 -20.362 1.00 3.45 H new ATOM 0 HB2 HIS A 45 -1.798 -15.164 -18.898 1.00 30.20 H new ATOM 0 HB3 HIS A 45 -1.165 -16.365 -20.007 1.00 30.20 H new ATOM 0 HD2 HIS A 45 1.808 -16.393 -20.087 1.00 30.03 H new ATOM 0 HE1 HIS A 45 2.129 -14.674 -16.236 1.00 21.24 H new ATOM 0 HE2 HIS A 45 3.362 -15.922 -18.064 1.00 50.51 H new ATOM 707 N CYS A 46 0.695 -13.576 -22.217 1.00 53.35 N ATOM 708 CA CYS A 46 1.897 -13.681 -23.042 1.00 5.04 C ATOM 709 C CYS A 46 2.957 -14.509 -22.297 1.00 23.34 C ATOM 710 O CYS A 46 3.604 -14.007 -21.365 1.00 31.21 O ATOM 711 CB CYS A 46 2.437 -12.273 -23.368 1.00 5.41 C ATOM 712 SG CYS A 46 4.055 -12.261 -24.209 1.00 1.34 S ATOM 0 H CYS A 46 0.471 -12.618 -21.947 1.00 53.35 H new ATOM 0 HA CYS A 46 1.654 -14.180 -23.980 1.00 5.04 H new ATOM 0 HB2 CYS A 46 1.711 -11.756 -23.996 1.00 5.41 H new ATOM 0 HB3 CYS A 46 2.519 -11.705 -22.441 1.00 5.41 H new ATOM 0 HG CYS A 46 4.656 -11.132 -23.978 1.00 1.34 H new ATOM 717 N ASN A 47 3.053 -15.805 -22.655 1.00 22.24 N ATOM 718 CA ASN A 47 4.017 -16.744 -22.058 1.00 13.03 C ATOM 719 C ASN A 47 5.439 -16.467 -22.616 1.00 51.41 C ATOM 720 O ASN A 47 5.907 -17.154 -23.540 1.00 12.41 O ATOM 721 CB ASN A 47 3.581 -18.217 -22.322 1.00 74.22 C ATOM 722 CG ASN A 47 4.488 -19.264 -21.656 1.00 10.33 C ATOM 723 OD1 ASN A 47 5.001 -19.053 -20.559 1.00 32.13 O ATOM 724 ND2 ASN A 47 4.701 -20.393 -22.320 1.00 30.42 N ATOM 0 H ASN A 47 2.461 -16.229 -23.369 1.00 22.24 H new ATOM 0 HA ASN A 47 4.038 -16.595 -20.978 1.00 13.03 H new ATOM 0 HB2 ASN A 47 2.561 -18.353 -21.963 1.00 74.22 H new ATOM 0 HB3 ASN A 47 3.567 -18.394 -23.397 1.00 74.22 H new ATOM 0 HD21 ASN A 47 5.304 -21.113 -21.922 1.00 30.42 H new ATOM 0 HD22 ASN A 47 4.262 -20.541 -23.229 1.00 30.42 H new ATOM 731 N GLN A 48 6.065 -15.404 -22.062 1.00 25.11 N ATOM 732 CA GLN A 48 7.439 -14.953 -22.363 1.00 3.01 C ATOM 733 C GLN A 48 7.673 -13.609 -21.634 1.00 54.33 C ATOM 734 O GLN A 48 8.750 -13.357 -21.067 1.00 73.03 O ATOM 735 CB GLN A 48 7.708 -14.769 -23.892 1.00 54.12 C ATOM 736 CG GLN A 48 9.171 -14.471 -24.262 1.00 2.00 C ATOM 737 CD GLN A 48 10.159 -15.508 -23.710 1.00 33.33 C ATOM 738 OE1 GLN A 48 10.737 -15.334 -22.638 1.00 41.43 O ATOM 739 NE2 GLN A 48 10.308 -16.620 -24.404 1.00 74.44 N ATOM 0 H GLN A 48 5.607 -14.815 -21.366 1.00 25.11 H new ATOM 0 HA GLN A 48 8.127 -15.725 -22.020 1.00 3.01 H new ATOM 0 HB2 GLN A 48 7.394 -15.674 -24.413 1.00 54.12 H new ATOM 0 HB3 GLN A 48 7.083 -13.956 -24.261 1.00 54.12 H new ATOM 0 HG2 GLN A 48 9.264 -14.433 -25.347 1.00 2.00 H new ATOM 0 HG3 GLN A 48 9.441 -13.485 -23.884 1.00 2.00 H new ATOM 0 HE21 GLN A 48 9.817 -16.738 -25.290 1.00 74.44 H new ATOM 0 HE22 GLN A 48 10.915 -17.362 -24.055 1.00 74.44 H new ATOM 748 N CYS A 49 6.645 -12.736 -21.670 1.00 42.32 N ATOM 749 CA CYS A 49 6.656 -11.439 -20.975 1.00 2.43 C ATOM 750 C CYS A 49 6.157 -11.585 -19.530 1.00 35.20 C ATOM 751 O CYS A 49 6.729 -11.004 -18.600 1.00 51.34 O ATOM 752 CB CYS A 49 5.790 -10.429 -21.754 1.00 32.24 C ATOM 753 SG CYS A 49 6.428 -10.029 -23.400 1.00 32.14 S ATOM 0 H CYS A 49 5.783 -12.915 -22.185 1.00 42.32 H new ATOM 0 HA CYS A 49 7.681 -11.071 -20.933 1.00 2.43 H new ATOM 0 HB2 CYS A 49 4.782 -10.831 -21.854 1.00 32.24 H new ATOM 0 HB3 CYS A 49 5.710 -9.510 -21.173 1.00 32.24 H new ATOM 0 HG CYS A 49 5.536 -9.349 -24.058 1.00 32.14 H new ATOM 758 N GLY A 50 5.103 -12.389 -19.358 1.00 34.11 N ATOM 759 CA GLY A 50 4.402 -12.515 -18.075 1.00 74.52 C ATOM 760 C GLY A 50 3.202 -11.582 -17.979 1.00 5.53 C ATOM 761 O GLY A 50 2.505 -11.563 -16.958 1.00 43.33 O ATOM 0 H GLY A 50 4.712 -12.969 -20.101 1.00 34.11 H new ATOM 0 HA2 GLY A 50 4.070 -13.545 -17.944 1.00 74.52 H new ATOM 0 HA3 GLY A 50 5.095 -12.298 -17.262 1.00 74.52 H new ATOM 765 N ALA A 51 2.969 -10.808 -19.051 1.00 32.45 N ATOM 766 CA ALA A 51 1.864 -9.842 -19.140 1.00 24.20 C ATOM 767 C ALA A 51 0.554 -10.559 -19.497 1.00 31.45 C ATOM 768 O ALA A 51 0.574 -11.603 -20.151 1.00 64.34 O ATOM 769 CB ALA A 51 2.198 -8.754 -20.185 1.00 33.03 C ATOM 0 H ALA A 51 3.549 -10.836 -19.889 1.00 32.45 H new ATOM 0 HA ALA A 51 1.733 -9.362 -18.170 1.00 24.20 H new ATOM 0 HB1 ALA A 51 1.375 -8.042 -20.245 1.00 33.03 H new ATOM 0 HB2 ALA A 51 3.108 -8.232 -19.889 1.00 33.03 H new ATOM 0 HB3 ALA A 51 2.347 -9.219 -21.159 1.00 33.03 H new ATOM 775 N SER A 52 -0.570 -9.976 -19.060 1.00 21.51 N ATOM 776 CA SER A 52 -1.922 -10.502 -19.314 1.00 43.42 C ATOM 777 C SER A 52 -2.853 -9.359 -19.764 1.00 71.24 C ATOM 778 O SER A 52 -2.698 -8.212 -19.316 1.00 14.31 O ATOM 779 CB SER A 52 -2.458 -11.206 -18.042 1.00 51.25 C ATOM 780 OG SER A 52 -2.456 -10.342 -16.915 1.00 65.24 O ATOM 0 H SER A 52 -0.568 -9.115 -18.513 1.00 21.51 H new ATOM 0 HA SER A 52 -1.885 -11.239 -20.116 1.00 43.42 H new ATOM 0 HB2 SER A 52 -3.472 -11.562 -18.224 1.00 51.25 H new ATOM 0 HB3 SER A 52 -1.847 -12.083 -17.828 1.00 51.25 H new ATOM 0 HG SER A 52 -2.802 -10.822 -16.134 1.00 65.24 H new ATOM 786 N PHE A 53 -3.811 -9.676 -20.655 1.00 11.21 N ATOM 787 CA PHE A 53 -4.714 -8.678 -21.276 1.00 32.00 C ATOM 788 C PHE A 53 -6.178 -9.103 -21.129 1.00 35.31 C ATOM 789 O PHE A 53 -6.480 -10.282 -20.976 1.00 4.42 O ATOM 790 CB PHE A 53 -4.335 -8.500 -22.771 1.00 14.33 C ATOM 791 CG PHE A 53 -2.882 -8.070 -22.958 1.00 64.21 C ATOM 792 CD1 PHE A 53 -2.498 -6.746 -22.724 1.00 22.01 C ATOM 793 CD2 PHE A 53 -1.895 -8.989 -23.318 1.00 53.11 C ATOM 794 CE1 PHE A 53 -1.180 -6.359 -22.847 1.00 14.12 C ATOM 795 CE2 PHE A 53 -0.576 -8.601 -23.432 1.00 63.34 C ATOM 796 CZ PHE A 53 -0.220 -7.284 -23.204 1.00 51.44 C ATOM 0 H PHE A 53 -3.984 -10.631 -20.968 1.00 11.21 H new ATOM 0 HA PHE A 53 -4.597 -7.723 -20.764 1.00 32.00 H new ATOM 0 HB2 PHE A 53 -4.504 -9.438 -23.300 1.00 14.33 H new ATOM 0 HB3 PHE A 53 -4.992 -7.757 -23.223 1.00 14.33 H new ATOM 0 HD1 PHE A 53 -3.243 -6.017 -22.443 1.00 22.01 H new ATOM 0 HD2 PHE A 53 -2.167 -10.016 -23.510 1.00 53.11 H new ATOM 0 HE1 PHE A 53 -0.899 -5.332 -22.664 1.00 14.12 H new ATOM 0 HE2 PHE A 53 0.179 -9.326 -23.699 1.00 63.34 H new ATOM 0 HZ PHE A 53 0.811 -6.979 -23.306 1.00 51.44 H new ATOM 806 N THR A 54 -7.090 -8.123 -21.156 1.00 1.14 N ATOM 807 CA THR A 54 -8.548 -8.376 -21.070 1.00 52.32 C ATOM 808 C THR A 54 -9.195 -8.362 -22.469 1.00 1.14 C ATOM 809 O THR A 54 -10.329 -8.814 -22.639 1.00 0.31 O ATOM 810 CB THR A 54 -9.244 -7.339 -20.121 1.00 54.10 C ATOM 811 OG1 THR A 54 -10.629 -7.663 -19.915 1.00 61.23 O ATOM 812 CG2 THR A 54 -9.143 -5.900 -20.647 1.00 20.20 C ATOM 0 H THR A 54 -6.848 -7.135 -21.237 1.00 1.14 H new ATOM 0 HA THR A 54 -8.690 -9.369 -20.644 1.00 52.32 H new ATOM 0 HB THR A 54 -8.709 -7.399 -19.173 1.00 54.10 H new ATOM 0 HG1 THR A 54 -11.015 -7.995 -20.752 1.00 61.23 H new ATOM 0 HG21 THR A 54 -9.641 -5.223 -19.953 1.00 20.20 H new ATOM 0 HG22 THR A 54 -8.094 -5.619 -20.739 1.00 20.20 H new ATOM 0 HG23 THR A 54 -9.623 -5.835 -21.624 1.00 20.20 H new ATOM 820 N GLN A 55 -8.458 -7.845 -23.464 1.00 34.41 N ATOM 821 CA GLN A 55 -8.942 -7.706 -24.855 1.00 13.14 C ATOM 822 C GLN A 55 -8.084 -8.544 -25.807 1.00 51.34 C ATOM 823 O GLN A 55 -6.894 -8.777 -25.542 1.00 74.53 O ATOM 824 CB GLN A 55 -8.909 -6.211 -25.294 1.00 62.00 C ATOM 825 CG GLN A 55 -9.821 -5.271 -24.474 1.00 65.20 C ATOM 826 CD GLN A 55 -11.314 -5.582 -24.627 1.00 35.55 C ATOM 827 OE1 GLN A 55 -11.890 -6.374 -23.881 1.00 34.31 O ATOM 828 NE2 GLN A 55 -11.950 -4.958 -25.602 1.00 34.33 N ATOM 0 H GLN A 55 -7.504 -7.509 -23.330 1.00 34.41 H new ATOM 0 HA GLN A 55 -9.970 -8.066 -24.897 1.00 13.14 H new ATOM 0 HB2 GLN A 55 -7.883 -5.850 -25.224 1.00 62.00 H new ATOM 0 HB3 GLN A 55 -9.198 -6.149 -26.343 1.00 62.00 H new ATOM 0 HG2 GLN A 55 -9.549 -5.342 -23.421 1.00 65.20 H new ATOM 0 HG3 GLN A 55 -9.639 -4.241 -24.782 1.00 65.20 H new ATOM 0 HE21 GLN A 55 -11.447 -4.307 -26.205 1.00 34.33 H new ATOM 0 HE22 GLN A 55 -12.945 -5.127 -25.752 1.00 34.33 H new ATOM 837 N LYS A 56 -8.708 -8.970 -26.920 1.00 23.11 N ATOM 838 CA LYS A 56 -8.029 -9.669 -28.023 1.00 23.14 C ATOM 839 C LYS A 56 -6.967 -8.767 -28.639 1.00 14.20 C ATOM 840 O LYS A 56 -5.800 -9.120 -28.629 1.00 23.34 O ATOM 841 CB LYS A 56 -9.062 -10.099 -29.102 1.00 73.04 C ATOM 842 CG LYS A 56 -10.104 -11.128 -28.630 1.00 1.15 C ATOM 843 CD LYS A 56 -9.487 -12.506 -28.304 1.00 41.32 C ATOM 844 CE LYS A 56 -10.544 -13.513 -27.821 1.00 2.41 C ATOM 845 NZ LYS A 56 -11.623 -13.739 -28.818 1.00 2.31 N ATOM 0 H LYS A 56 -9.707 -8.837 -27.079 1.00 23.11 H new ATOM 0 HA LYS A 56 -7.544 -10.562 -27.629 1.00 23.14 H new ATOM 0 HB2 LYS A 56 -9.585 -9.211 -29.457 1.00 73.04 H new ATOM 0 HB3 LYS A 56 -8.524 -10.514 -29.954 1.00 73.04 H new ATOM 0 HG2 LYS A 56 -10.610 -10.744 -27.744 1.00 1.15 H new ATOM 0 HG3 LYS A 56 -10.863 -11.250 -29.403 1.00 1.15 H new ATOM 0 HD2 LYS A 56 -8.991 -12.900 -29.191 1.00 41.32 H new ATOM 0 HD3 LYS A 56 -8.722 -12.388 -27.537 1.00 41.32 H new ATOM 0 HE2 LYS A 56 -10.058 -14.463 -27.597 1.00 2.41 H new ATOM 0 HE3 LYS A 56 -10.984 -13.153 -26.891 1.00 2.41 H new ATOM 0 HZ1 LYS A 56 -12.220 -14.532 -28.509 1.00 2.31 H new ATOM 0 HZ2 LYS A 56 -12.204 -12.880 -28.902 1.00 2.31 H new ATOM 0 HZ3 LYS A 56 -11.201 -13.963 -29.742 1.00 2.31 H new ATOM 859 N GLY A 57 -7.401 -7.579 -29.103 1.00 75.21 N ATOM 860 CA GLY A 57 -6.549 -6.646 -29.847 1.00 63.32 C ATOM 861 C GLY A 57 -5.270 -6.230 -29.126 1.00 52.04 C ATOM 862 O GLY A 57 -4.279 -5.895 -29.776 1.00 24.10 O ATOM 0 H GLY A 57 -8.355 -7.244 -28.969 1.00 75.21 H new ATOM 0 HA2 GLY A 57 -6.280 -7.103 -30.799 1.00 63.32 H new ATOM 0 HA3 GLY A 57 -7.128 -5.751 -30.075 1.00 63.32 H new ATOM 866 N ASN A 58 -5.296 -6.269 -27.784 1.00 32.31 N ATOM 867 CA ASN A 58 -4.129 -5.943 -26.942 1.00 23.12 C ATOM 868 C ASN A 58 -3.108 -7.091 -26.970 1.00 52.14 C ATOM 869 O ASN A 58 -1.901 -6.851 -27.074 1.00 41.31 O ATOM 870 CB ASN A 58 -4.571 -5.630 -25.493 1.00 71.45 C ATOM 871 CG ASN A 58 -5.533 -4.441 -25.398 1.00 34.42 C ATOM 872 OD1 ASN A 58 -5.542 -3.543 -26.254 1.00 4.33 O ATOM 873 ND2 ASN A 58 -6.338 -4.409 -24.343 1.00 42.43 N ATOM 0 H ASN A 58 -6.126 -6.527 -27.250 1.00 32.31 H new ATOM 0 HA ASN A 58 -3.649 -5.052 -27.347 1.00 23.12 H new ATOM 0 HB2 ASN A 58 -5.051 -6.512 -25.068 1.00 71.45 H new ATOM 0 HB3 ASN A 58 -3.688 -5.424 -24.887 1.00 71.45 H new ATOM 0 HD21 ASN A 58 -6.987 -3.631 -24.220 1.00 42.43 H new ATOM 0 HD22 ASN A 58 -6.308 -5.162 -23.656 1.00 42.43 H new ATOM 880 N LEU A 59 -3.614 -8.343 -26.905 1.00 31.32 N ATOM 881 CA LEU A 59 -2.776 -9.555 -27.015 1.00 15.30 C ATOM 882 C LEU A 59 -2.235 -9.701 -28.453 1.00 13.44 C ATOM 883 O LEU A 59 -1.082 -10.071 -28.648 1.00 62.40 O ATOM 884 CB LEU A 59 -3.580 -10.831 -26.634 1.00 10.04 C ATOM 885 CG LEU A 59 -2.779 -12.181 -26.714 1.00 62.42 C ATOM 886 CD1 LEU A 59 -1.659 -12.240 -25.654 1.00 44.44 C ATOM 887 CD2 LEU A 59 -3.713 -13.411 -26.632 1.00 73.51 C ATOM 0 H LEU A 59 -4.607 -8.539 -26.776 1.00 31.32 H new ATOM 0 HA LEU A 59 -1.943 -9.448 -26.320 1.00 15.30 H new ATOM 0 HB2 LEU A 59 -3.958 -10.712 -25.619 1.00 10.04 H new ATOM 0 HB3 LEU A 59 -4.447 -10.903 -27.291 1.00 10.04 H new ATOM 0 HG LEU A 59 -2.299 -12.212 -27.692 1.00 62.42 H new ATOM 0 HD11 LEU A 59 -1.127 -13.187 -25.739 1.00 44.44 H new ATOM 0 HD12 LEU A 59 -0.963 -11.417 -25.814 1.00 44.44 H new ATOM 0 HD13 LEU A 59 -2.095 -12.157 -24.659 1.00 44.44 H new ATOM 0 HD21 LEU A 59 -3.119 -14.323 -26.691 1.00 73.51 H new ATOM 0 HD22 LEU A 59 -4.257 -13.392 -25.688 1.00 73.51 H new ATOM 0 HD23 LEU A 59 -4.422 -13.385 -27.460 1.00 73.51 H new ATOM 899 N LEU A 60 -3.095 -9.378 -29.438 1.00 51.23 N ATOM 900 CA LEU A 60 -2.789 -9.496 -30.876 1.00 41.13 C ATOM 901 C LEU A 60 -1.681 -8.516 -31.282 1.00 60.33 C ATOM 902 O LEU A 60 -0.783 -8.863 -32.048 1.00 62.25 O ATOM 903 CB LEU A 60 -4.081 -9.247 -31.711 1.00 32.32 C ATOM 904 CG LEU A 60 -5.234 -10.281 -31.524 1.00 3.11 C ATOM 905 CD1 LEU A 60 -6.496 -9.856 -32.308 1.00 53.14 C ATOM 906 CD2 LEU A 60 -4.779 -11.700 -31.909 1.00 12.44 C ATOM 0 H LEU A 60 -4.034 -9.023 -29.255 1.00 51.23 H new ATOM 0 HA LEU A 60 -2.428 -10.505 -31.076 1.00 41.13 H new ATOM 0 HB2 LEU A 60 -4.465 -8.258 -31.461 1.00 32.32 H new ATOM 0 HB3 LEU A 60 -3.808 -9.226 -32.766 1.00 32.32 H new ATOM 0 HG LEU A 60 -5.497 -10.300 -30.466 1.00 3.11 H new ATOM 0 HD11 LEU A 60 -7.283 -10.595 -32.159 1.00 53.14 H new ATOM 0 HD12 LEU A 60 -6.838 -8.885 -31.949 1.00 53.14 H new ATOM 0 HD13 LEU A 60 -6.259 -9.787 -33.370 1.00 53.14 H new ATOM 0 HD21 LEU A 60 -5.605 -12.398 -31.768 1.00 12.44 H new ATOM 0 HD22 LEU A 60 -4.469 -11.712 -32.954 1.00 12.44 H new ATOM 0 HD23 LEU A 60 -3.941 -11.997 -31.278 1.00 12.44 H new ATOM 918 N ARG A 61 -1.758 -7.295 -30.733 1.00 45.41 N ATOM 919 CA ARG A 61 -0.749 -6.242 -30.943 1.00 74.54 C ATOM 920 C ARG A 61 0.549 -6.592 -30.189 1.00 13.54 C ATOM 921 O ARG A 61 1.647 -6.271 -30.651 1.00 42.21 O ATOM 922 CB ARG A 61 -1.331 -4.863 -30.504 1.00 42.33 C ATOM 923 CG ARG A 61 -0.357 -3.643 -30.564 1.00 65.23 C ATOM 924 CD ARG A 61 0.387 -3.385 -29.233 1.00 54.41 C ATOM 925 NE ARG A 61 1.383 -2.312 -29.336 1.00 50.30 N ATOM 926 CZ ARG A 61 1.645 -1.409 -28.376 1.00 14.22 C ATOM 927 NH1 ARG A 61 0.982 -1.420 -27.209 1.00 4.12 N ATOM 928 NH2 ARG A 61 2.588 -0.502 -28.578 1.00 21.14 N ATOM 0 H ARG A 61 -2.526 -7.007 -30.127 1.00 45.41 H new ATOM 0 HA ARG A 61 -0.499 -6.175 -32.002 1.00 74.54 H new ATOM 0 HB2 ARG A 61 -2.194 -4.642 -31.132 1.00 42.33 H new ATOM 0 HB3 ARG A 61 -1.697 -4.957 -29.482 1.00 42.33 H new ATOM 0 HG2 ARG A 61 0.375 -3.810 -31.354 1.00 65.23 H new ATOM 0 HG3 ARG A 61 -0.921 -2.750 -30.835 1.00 65.23 H new ATOM 0 HD2 ARG A 61 -0.338 -3.128 -28.461 1.00 54.41 H new ATOM 0 HD3 ARG A 61 0.881 -4.303 -28.914 1.00 54.41 H new ATOM 0 HE ARG A 61 1.917 -2.247 -30.202 1.00 50.30 H new ATOM 0 HH11 ARG A 61 0.263 -2.123 -27.037 1.00 4.12 H new ATOM 0 HH12 ARG A 61 1.197 -0.725 -26.494 1.00 4.12 H new ATOM 0 HH21 ARG A 61 3.108 -0.493 -29.456 1.00 21.14 H new ATOM 0 HH22 ARG A 61 2.795 0.188 -27.856 1.00 21.14 H new ATOM 942 N HIS A 62 0.410 -7.252 -29.034 1.00 51.41 N ATOM 943 CA HIS A 62 1.549 -7.638 -28.195 1.00 44.32 C ATOM 944 C HIS A 62 2.403 -8.722 -28.888 1.00 4.32 C ATOM 945 O HIS A 62 3.614 -8.566 -29.033 1.00 1.25 O ATOM 946 CB HIS A 62 1.032 -8.115 -26.816 1.00 21.20 C ATOM 947 CG HIS A 62 2.106 -8.351 -25.798 1.00 44.20 C ATOM 948 ND1 HIS A 62 2.520 -7.393 -24.897 1.00 51.02 N ATOM 949 CD2 HIS A 62 2.858 -9.439 -25.557 1.00 31.34 C ATOM 950 CE1 HIS A 62 3.485 -7.921 -24.143 1.00 45.11 C ATOM 951 NE2 HIS A 62 3.744 -9.165 -24.513 1.00 74.44 N ATOM 0 H HIS A 62 -0.494 -7.533 -28.655 1.00 51.41 H new ATOM 0 HA HIS A 62 2.195 -6.773 -28.044 1.00 44.32 H new ATOM 0 HB2 HIS A 62 0.336 -7.372 -26.426 1.00 21.20 H new ATOM 0 HB3 HIS A 62 0.469 -9.038 -26.953 1.00 21.20 H new ATOM 0 HD1 HIS A 62 2.152 -6.445 -24.820 1.00 51.02 H new ATOM 0 HD2 HIS A 62 2.788 -10.377 -26.087 1.00 31.34 H new ATOM 0 HE1 HIS A 62 3.987 -7.403 -23.339 1.00 45.11 H new ATOM 959 N ILE A 63 1.747 -9.815 -29.324 1.00 4.22 N ATOM 960 CA ILE A 63 2.402 -10.936 -30.050 1.00 0.02 C ATOM 961 C ILE A 63 2.869 -10.493 -31.456 1.00 13.14 C ATOM 962 O ILE A 63 3.750 -11.124 -32.052 1.00 54.12 O ATOM 963 CB ILE A 63 1.490 -12.223 -30.129 1.00 12.41 C ATOM 964 CG1 ILE A 63 0.216 -11.966 -30.989 1.00 32.24 C ATOM 965 CG2 ILE A 63 1.120 -12.712 -28.702 1.00 24.30 C ATOM 966 CD1 ILE A 63 -0.742 -13.146 -31.106 1.00 1.42 C ATOM 0 H ILE A 63 0.746 -9.952 -29.186 1.00 4.22 H new ATOM 0 HA ILE A 63 3.283 -11.213 -29.470 1.00 0.02 H new ATOM 0 HB ILE A 63 2.057 -13.012 -30.623 1.00 12.41 H new ATOM 0 HG12 ILE A 63 -0.325 -11.121 -30.563 1.00 32.24 H new ATOM 0 HG13 ILE A 63 0.528 -11.672 -31.991 1.00 32.24 H new ATOM 0 HG21 ILE A 63 0.491 -13.600 -28.773 1.00 24.30 H new ATOM 0 HG22 ILE A 63 2.030 -12.955 -28.153 1.00 24.30 H new ATOM 0 HG23 ILE A 63 0.579 -11.925 -28.177 1.00 24.30 H new ATOM 0 HD11 ILE A 63 -1.594 -12.863 -31.724 1.00 1.42 H new ATOM 0 HD12 ILE A 63 -0.226 -13.990 -31.564 1.00 1.42 H new ATOM 0 HD13 ILE A 63 -1.092 -13.430 -30.114 1.00 1.42 H new ATOM 978 N LYS A 64 2.217 -9.440 -31.987 1.00 73.32 N ATOM 979 CA LYS A 64 2.678 -8.716 -33.183 1.00 40.40 C ATOM 980 C LYS A 64 4.090 -8.145 -32.961 1.00 30.15 C ATOM 981 O LYS A 64 4.942 -8.239 -33.842 1.00 1.41 O ATOM 982 CB LYS A 64 1.636 -7.616 -33.588 1.00 43.43 C ATOM 983 CG LYS A 64 2.096 -6.507 -34.581 1.00 32.22 C ATOM 984 CD LYS A 64 2.705 -5.258 -33.890 1.00 53.11 C ATOM 985 CE LYS A 64 3.213 -4.194 -34.879 1.00 45.04 C ATOM 986 NZ LYS A 64 2.118 -3.608 -35.699 1.00 43.52 N ATOM 0 H LYS A 64 1.352 -9.068 -31.595 1.00 73.32 H new ATOM 0 HA LYS A 64 2.750 -9.411 -34.019 1.00 40.40 H new ATOM 0 HB2 LYS A 64 0.772 -8.118 -34.024 1.00 43.43 H new ATOM 0 HB3 LYS A 64 1.294 -7.127 -32.676 1.00 43.43 H new ATOM 0 HG2 LYS A 64 2.834 -6.928 -35.264 1.00 32.22 H new ATOM 0 HG3 LYS A 64 1.243 -6.197 -35.184 1.00 32.22 H new ATOM 0 HD2 LYS A 64 1.953 -4.809 -33.241 1.00 53.11 H new ATOM 0 HD3 LYS A 64 3.531 -5.572 -33.252 1.00 53.11 H new ATOM 0 HE2 LYS A 64 3.714 -3.399 -34.327 1.00 45.04 H new ATOM 0 HE3 LYS A 64 3.957 -4.641 -35.538 1.00 45.04 H new ATOM 0 HZ1 LYS A 64 2.510 -2.886 -36.336 1.00 43.52 H new ATOM 0 HZ2 LYS A 64 1.666 -4.357 -36.261 1.00 43.52 H new ATOM 0 HZ3 LYS A 64 1.411 -3.171 -35.073 1.00 43.52 H new ATOM 1000 N LEU A 65 4.320 -7.568 -31.766 1.00 71.10 N ATOM 1001 CA LEU A 65 5.638 -7.027 -31.375 1.00 5.42 C ATOM 1002 C LEU A 65 6.662 -8.159 -31.150 1.00 13.41 C ATOM 1003 O LEU A 65 7.857 -7.969 -31.378 1.00 23.20 O ATOM 1004 CB LEU A 65 5.508 -6.131 -30.110 1.00 54.31 C ATOM 1005 CG LEU A 65 4.637 -4.847 -30.278 1.00 75.21 C ATOM 1006 CD1 LEU A 65 4.509 -4.068 -28.952 1.00 60.43 C ATOM 1007 CD2 LEU A 65 5.185 -3.949 -31.406 1.00 33.41 C ATOM 0 H LEU A 65 3.603 -7.464 -31.048 1.00 71.10 H new ATOM 0 HA LEU A 65 6.006 -6.409 -32.194 1.00 5.42 H new ATOM 0 HB2 LEU A 65 5.086 -6.731 -29.304 1.00 54.31 H new ATOM 0 HB3 LEU A 65 6.508 -5.831 -29.795 1.00 54.31 H new ATOM 0 HG LEU A 65 3.634 -5.166 -30.562 1.00 75.21 H new ATOM 0 HD11 LEU A 65 3.896 -3.181 -29.109 1.00 60.43 H new ATOM 0 HD12 LEU A 65 4.042 -4.704 -28.200 1.00 60.43 H new ATOM 0 HD13 LEU A 65 5.499 -3.768 -28.609 1.00 60.43 H new ATOM 0 HD21 LEU A 65 4.559 -3.062 -31.501 1.00 33.41 H new ATOM 0 HD22 LEU A 65 6.206 -3.649 -31.169 1.00 33.41 H new ATOM 0 HD23 LEU A 65 5.178 -4.501 -32.346 1.00 33.41 H new ATOM 1019 N HIS A 66 6.175 -9.340 -30.709 1.00 52.43 N ATOM 1020 CA HIS A 66 7.011 -10.556 -30.588 1.00 32.12 C ATOM 1021 C HIS A 66 7.456 -11.042 -31.983 1.00 44.13 C ATOM 1022 O HIS A 66 8.608 -11.480 -32.145 1.00 75.34 O ATOM 1023 CB HIS A 66 6.251 -11.700 -29.847 1.00 3.01 C ATOM 1024 CG HIS A 66 6.160 -11.518 -28.361 1.00 74.22 C ATOM 1025 ND1 HIS A 66 6.931 -12.217 -27.463 1.00 43.31 N ATOM 1026 CD2 HIS A 66 5.382 -10.705 -27.623 1.00 74.10 C ATOM 1027 CE1 HIS A 66 6.614 -11.815 -26.236 1.00 71.54 C ATOM 1028 NE2 HIS A 66 5.679 -10.885 -26.278 1.00 61.15 N ATOM 0 H HIS A 66 5.204 -9.477 -30.430 1.00 52.43 H new ATOM 0 HA HIS A 66 7.890 -10.295 -29.999 1.00 32.12 H new ATOM 0 HB2 HIS A 66 5.243 -11.774 -30.255 1.00 3.01 H new ATOM 0 HB3 HIS A 66 6.750 -12.646 -30.056 1.00 3.01 H new ATOM 0 HD2 HIS A 66 4.644 -10.021 -28.014 1.00 74.10 H new ATOM 0 HE1 HIS A 66 7.060 -12.197 -25.330 1.00 71.54 H new ATOM 0 HE2 HIS A 66 5.260 -10.398 -25.486 1.00 61.15 H new