USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 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 55 GLN : amide:sc= 0.0374 K(o=0.0086,f=-3.3) USER MOD Set 1.2: A 56 LYS NZ :NH3+ -172:sc= -0.0289 (180deg=-0.469) USER MOD Set 2.1: A 46 CYS SG : rot 70:sc=-0.00569! USER MOD Set 2.2: A 49 CYS SG : rot 134:sc= -0.921! USER MOD Set 2.3: A 62 HIS : no HE2:sc= -0.339 K(o=-3.2,f=-11!) USER MOD Set 2.4: A 66 HIS : no HD1:sc= -1.97 K(o=-3.2,f=-17!) USER MOD Set 3.1: A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.092) USER MOD Set 3.2: A 47 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.577 K(o=-0.58,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 83:sc= 1.16 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= -0.373 USER MOD Single : A 54 THR OG1 : rot -30:sc= 0.0316 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -25.202 -27.434 -9.375 1.00 21.24 N ATOM 435 CA VAL A 30 -25.553 -26.029 -9.650 1.00 42.05 C ATOM 436 C VAL A 30 -24.325 -25.234 -10.168 1.00 54.24 C ATOM 437 O VAL A 30 -24.472 -24.247 -10.890 1.00 33.32 O ATOM 438 CB VAL A 30 -26.175 -25.345 -8.374 1.00 33.23 C ATOM 439 CG1 VAL A 30 -27.461 -26.087 -7.919 1.00 44.32 C ATOM 440 CG2 VAL A 30 -25.149 -25.243 -7.210 1.00 33.31 C ATOM 0 HA VAL A 30 -26.307 -26.021 -10.437 1.00 42.05 H new ATOM 0 HB VAL A 30 -26.447 -24.327 -8.653 1.00 33.23 H new ATOM 0 HG11 VAL A 30 -27.872 -25.596 -7.037 1.00 44.32 H new ATOM 0 HG12 VAL A 30 -28.197 -26.065 -8.722 1.00 44.32 H new ATOM 0 HG13 VAL A 30 -27.218 -27.122 -7.678 1.00 44.32 H new ATOM 0 HG21 VAL A 30 -25.620 -24.765 -6.351 1.00 33.31 H new ATOM 0 HG22 VAL A 30 -24.814 -26.242 -6.931 1.00 33.31 H new ATOM 0 HG23 VAL A 30 -24.293 -24.650 -7.531 1.00 33.31 H new ATOM 450 N LEU A 31 -23.122 -25.696 -9.786 1.00 21.30 N ATOM 451 CA LEU A 31 -21.848 -25.030 -10.102 1.00 54.43 C ATOM 452 C LEU A 31 -21.550 -25.033 -11.621 1.00 62.13 C ATOM 453 O LEU A 31 -21.231 -23.984 -12.201 1.00 41.32 O ATOM 454 CB LEU A 31 -20.701 -25.710 -9.299 1.00 14.51 C ATOM 455 CG LEU A 31 -20.863 -25.689 -7.740 1.00 40.51 C ATOM 456 CD1 LEU A 31 -19.692 -26.427 -7.044 1.00 1.44 C ATOM 457 CD2 LEU A 31 -21.019 -24.240 -7.199 1.00 72.23 C ATOM 0 H LEU A 31 -23.006 -26.552 -9.243 1.00 21.30 H new ATOM 0 HA LEU A 31 -21.923 -23.983 -9.808 1.00 54.43 H new ATOM 0 HB2 LEU A 31 -20.619 -26.747 -9.624 1.00 14.51 H new ATOM 0 HB3 LEU A 31 -19.762 -25.220 -9.556 1.00 14.51 H new ATOM 0 HG LEU A 31 -21.782 -26.225 -7.501 1.00 40.51 H new ATOM 0 HD11 LEU A 31 -19.833 -26.395 -5.964 1.00 1.44 H new ATOM 0 HD12 LEU A 31 -19.667 -27.465 -7.376 1.00 1.44 H new ATOM 0 HD13 LEU A 31 -18.751 -25.941 -7.302 1.00 1.44 H new ATOM 0 HD21 LEU A 31 -21.129 -24.266 -6.115 1.00 72.23 H new ATOM 0 HD22 LEU A 31 -20.136 -23.657 -7.460 1.00 72.23 H new ATOM 0 HD23 LEU A 31 -21.902 -23.779 -7.642 1.00 72.23 H new ATOM 469 N MET A 32 -21.682 -26.211 -12.257 1.00 62.42 N ATOM 470 CA MET A 32 -21.343 -26.406 -13.683 1.00 53.44 C ATOM 471 C MET A 32 -22.266 -25.601 -14.615 1.00 63.43 C ATOM 472 O MET A 32 -21.784 -24.951 -15.545 1.00 50.12 O ATOM 473 CB MET A 32 -21.382 -27.912 -14.057 1.00 54.54 C ATOM 474 CG MET A 32 -21.130 -28.229 -15.549 1.00 45.12 C ATOM 475 SD MET A 32 -19.504 -27.692 -16.124 1.00 63.32 S ATOM 476 CE MET A 32 -19.460 -28.311 -17.807 1.00 10.21 C ATOM 0 H MET A 32 -22.026 -27.055 -11.800 1.00 62.42 H new ATOM 0 HA MET A 32 -20.329 -26.032 -13.823 1.00 53.44 H new ATOM 0 HB2 MET A 32 -20.636 -28.437 -13.460 1.00 54.54 H new ATOM 0 HB3 MET A 32 -22.356 -28.314 -13.777 1.00 54.54 H new ATOM 0 HG2 MET A 32 -21.228 -29.303 -15.707 1.00 45.12 H new ATOM 0 HG3 MET A 32 -21.899 -27.746 -16.152 1.00 45.12 H new ATOM 0 HE1 MET A 32 -18.509 -28.044 -18.268 1.00 10.21 H new ATOM 0 HE2 MET A 32 -19.568 -29.396 -17.799 1.00 10.21 H new ATOM 0 HE3 MET A 32 -20.277 -27.870 -18.378 1.00 10.21 H new ATOM 486 N VAL A 33 -23.588 -25.649 -14.363 1.00 73.02 N ATOM 487 CA VAL A 33 -24.596 -25.015 -15.247 1.00 53.14 C ATOM 488 C VAL A 33 -24.434 -23.478 -15.292 1.00 44.42 C ATOM 489 O VAL A 33 -24.492 -22.882 -16.375 1.00 70.14 O ATOM 490 CB VAL A 33 -26.071 -25.428 -14.863 1.00 13.24 C ATOM 491 CG1 VAL A 33 -26.423 -25.072 -13.403 1.00 35.14 C ATOM 492 CG2 VAL A 33 -27.115 -24.837 -15.854 1.00 51.23 C ATOM 0 H VAL A 33 -23.988 -26.121 -13.552 1.00 73.02 H new ATOM 0 HA VAL A 33 -24.410 -25.393 -16.252 1.00 53.14 H new ATOM 0 HB VAL A 33 -26.115 -26.514 -14.945 1.00 13.24 H new ATOM 0 HG11 VAL A 33 -27.448 -25.377 -13.191 1.00 35.14 H new ATOM 0 HG12 VAL A 33 -25.743 -25.591 -12.728 1.00 35.14 H new ATOM 0 HG13 VAL A 33 -26.327 -23.996 -13.258 1.00 35.14 H new ATOM 0 HG21 VAL A 33 -28.117 -25.145 -15.554 1.00 51.23 H new ATOM 0 HG22 VAL A 33 -27.052 -23.749 -15.843 1.00 51.23 H new ATOM 0 HG23 VAL A 33 -26.909 -25.203 -16.860 1.00 51.23 H new ATOM 502 N HIS A 34 -24.185 -22.851 -14.124 1.00 43.12 N ATOM 503 CA HIS A 34 -23.944 -21.393 -14.034 1.00 74.55 C ATOM 504 C HIS A 34 -22.648 -21.017 -14.763 1.00 44.44 C ATOM 505 O HIS A 34 -22.629 -20.081 -15.575 1.00 15.23 O ATOM 506 CB HIS A 34 -23.875 -20.903 -12.558 1.00 70.21 C ATOM 507 CG HIS A 34 -25.211 -20.814 -11.861 1.00 74.14 C ATOM 508 ND1 HIS A 34 -25.735 -19.632 -11.382 1.00 22.15 N ATOM 509 CD2 HIS A 34 -26.117 -21.765 -11.544 1.00 60.05 C ATOM 510 CE1 HIS A 34 -26.894 -19.867 -10.805 1.00 42.43 C ATOM 511 NE2 HIS A 34 -27.149 -21.152 -10.885 1.00 62.14 N ATOM 0 H HIS A 34 -24.145 -23.333 -13.226 1.00 43.12 H new ATOM 0 HA HIS A 34 -24.789 -20.899 -14.513 1.00 74.55 H new ATOM 0 HB2 HIS A 34 -23.231 -21.578 -11.995 1.00 70.21 H new ATOM 0 HB3 HIS A 34 -23.403 -19.921 -12.537 1.00 70.21 H new ATOM 0 HD2 HIS A 34 -26.041 -22.818 -11.770 1.00 60.05 H new ATOM 0 HE1 HIS A 34 -27.529 -19.126 -10.343 1.00 42.43 H new ATOM 0 HE2 HIS A 34 -27.979 -21.617 -10.517 1.00 62.14 H new ATOM 520 N LYS A 35 -21.584 -21.772 -14.467 1.00 13.13 N ATOM 521 CA LYS A 35 -20.238 -21.520 -14.995 1.00 32.41 C ATOM 522 C LYS A 35 -20.225 -21.592 -16.532 1.00 74.22 C ATOM 523 O LYS A 35 -19.741 -20.672 -17.197 1.00 13.34 O ATOM 524 CB LYS A 35 -19.238 -22.528 -14.379 1.00 13.14 C ATOM 525 CG LYS A 35 -17.765 -22.313 -14.786 1.00 44.35 C ATOM 526 CD LYS A 35 -17.210 -20.948 -14.338 1.00 63.14 C ATOM 527 CE LYS A 35 -15.751 -20.723 -14.767 1.00 43.43 C ATOM 528 NZ LYS A 35 -15.266 -19.395 -14.318 1.00 71.52 N ATOM 0 H LYS A 35 -21.633 -22.582 -13.849 1.00 13.13 H new ATOM 0 HA LYS A 35 -19.934 -20.511 -14.715 1.00 32.41 H new ATOM 0 HB2 LYS A 35 -19.311 -22.473 -13.293 1.00 13.14 H new ATOM 0 HB3 LYS A 35 -19.536 -23.536 -14.668 1.00 13.14 H new ATOM 0 HG2 LYS A 35 -17.155 -23.106 -14.354 1.00 44.35 H new ATOM 0 HG3 LYS A 35 -17.677 -22.397 -15.869 1.00 44.35 H new ATOM 0 HD2 LYS A 35 -17.832 -20.155 -14.754 1.00 63.14 H new ATOM 0 HD3 LYS A 35 -17.280 -20.872 -13.253 1.00 63.14 H new ATOM 0 HE2 LYS A 35 -15.120 -21.506 -14.347 1.00 43.43 H new ATOM 0 HE3 LYS A 35 -15.671 -20.796 -15.852 1.00 43.43 H new ATOM 0 HZ1 LYS A 35 -14.279 -19.266 -14.619 1.00 71.52 H new ATOM 0 HZ2 LYS A 35 -15.857 -18.649 -14.738 1.00 71.52 H new ATOM 0 HZ3 LYS A 35 -15.322 -19.337 -13.281 1.00 71.52 H new ATOM 542 N ARG A 36 -20.800 -22.677 -17.072 1.00 43.14 N ATOM 543 CA ARG A 36 -20.862 -22.942 -18.524 1.00 2.43 C ATOM 544 C ARG A 36 -21.637 -21.813 -19.245 1.00 23.30 C ATOM 545 O ARG A 36 -21.273 -21.415 -20.357 1.00 62.54 O ATOM 546 CB ARG A 36 -21.534 -24.339 -18.808 1.00 73.23 C ATOM 547 CG ARG A 36 -20.741 -25.282 -19.753 1.00 34.32 C ATOM 548 CD ARG A 36 -20.410 -24.660 -21.128 1.00 71.23 C ATOM 549 NE ARG A 36 -21.621 -24.221 -21.856 1.00 33.41 N ATOM 550 CZ ARG A 36 -22.399 -25.001 -22.631 1.00 34.31 C ATOM 551 NH1 ARG A 36 -22.119 -26.291 -22.811 1.00 11.41 N ATOM 552 NH2 ARG A 36 -23.459 -24.480 -23.228 1.00 53.23 N ATOM 0 H ARG A 36 -21.241 -23.405 -16.510 1.00 43.14 H new ATOM 0 HA ARG A 36 -19.844 -22.968 -18.912 1.00 2.43 H new ATOM 0 HB2 ARG A 36 -21.686 -24.850 -17.857 1.00 73.23 H new ATOM 0 HB3 ARG A 36 -22.521 -24.167 -19.239 1.00 73.23 H new ATOM 0 HG2 ARG A 36 -19.811 -25.572 -19.264 1.00 34.32 H new ATOM 0 HG3 ARG A 36 -21.318 -26.194 -19.908 1.00 34.32 H new ATOM 0 HD2 ARG A 36 -19.745 -23.808 -20.987 1.00 71.23 H new ATOM 0 HD3 ARG A 36 -19.870 -25.389 -21.733 1.00 71.23 H new ATOM 0 HE ARG A 36 -21.890 -23.242 -21.763 1.00 33.41 H new ATOM 0 HH11 ARG A 36 -21.304 -26.704 -22.358 1.00 11.41 H new ATOM 0 HH12 ARG A 36 -22.720 -26.866 -23.402 1.00 11.41 H new ATOM 0 HH21 ARG A 36 -23.683 -23.493 -23.100 1.00 53.23 H new ATOM 0 HH22 ARG A 36 -24.052 -25.065 -23.816 1.00 53.23 H new ATOM 566 N SER A 37 -22.711 -21.320 -18.585 1.00 24.20 N ATOM 567 CA SER A 37 -23.549 -20.226 -19.104 1.00 32.31 C ATOM 568 C SER A 37 -22.740 -18.921 -19.248 1.00 65.24 C ATOM 569 O SER A 37 -22.857 -18.226 -20.259 1.00 13.41 O ATOM 570 CB SER A 37 -24.766 -20.005 -18.178 1.00 41.23 C ATOM 571 OG SER A 37 -25.631 -21.130 -18.198 1.00 4.01 O ATOM 0 H SER A 37 -23.017 -21.673 -17.678 1.00 24.20 H new ATOM 0 HA SER A 37 -23.902 -20.510 -20.095 1.00 32.31 H new ATOM 0 HB2 SER A 37 -24.424 -19.823 -17.159 1.00 41.23 H new ATOM 0 HB3 SER A 37 -25.312 -19.116 -18.495 1.00 41.23 H new ATOM 0 HG SER A 37 -25.299 -21.809 -17.575 1.00 4.01 H new ATOM 669 N PHE A 44 -6.266 -13.179 -21.958 1.00 50.12 N ATOM 670 CA PHE A 44 -5.266 -13.432 -22.995 1.00 54.41 C ATOM 671 C PHE A 44 -3.872 -12.958 -22.548 1.00 62.03 C ATOM 672 O PHE A 44 -3.485 -11.809 -22.782 1.00 20.14 O ATOM 673 CB PHE A 44 -5.702 -12.723 -24.303 1.00 63.24 C ATOM 674 CG PHE A 44 -7.036 -13.208 -24.857 1.00 50.44 C ATOM 675 CD1 PHE A 44 -7.182 -14.526 -25.265 1.00 1.33 C ATOM 676 CD2 PHE A 44 -8.140 -12.365 -24.941 1.00 53.25 C ATOM 677 CE1 PHE A 44 -8.384 -14.984 -25.753 1.00 45.42 C ATOM 678 CE2 PHE A 44 -9.347 -12.823 -25.430 1.00 42.01 C ATOM 679 CZ PHE A 44 -9.467 -14.136 -25.832 1.00 55.11 C ATOM 0 HA PHE A 44 -5.199 -14.505 -23.173 1.00 54.41 H new ATOM 0 HB2 PHE A 44 -5.765 -11.651 -24.119 1.00 63.24 H new ATOM 0 HB3 PHE A 44 -4.931 -12.872 -25.059 1.00 63.24 H new ATOM 0 HD1 PHE A 44 -6.341 -15.201 -25.199 1.00 1.33 H new ATOM 0 HD2 PHE A 44 -8.051 -11.338 -24.619 1.00 53.25 H new ATOM 0 HE1 PHE A 44 -8.479 -16.011 -26.075 1.00 45.42 H new ATOM 0 HE2 PHE A 44 -10.193 -12.156 -25.497 1.00 42.01 H new ATOM 0 HZ PHE A 44 -10.411 -14.500 -26.209 1.00 55.11 H new ATOM 689 N HIS A 45 -3.143 -13.847 -21.865 1.00 12.54 N ATOM 690 CA HIS A 45 -1.804 -13.560 -21.330 1.00 70.45 C ATOM 691 C HIS A 45 -0.732 -14.246 -22.173 1.00 12.24 C ATOM 692 O HIS A 45 -0.928 -15.359 -22.673 1.00 22.41 O ATOM 693 CB HIS A 45 -1.687 -13.991 -19.842 1.00 51.20 C ATOM 694 CG HIS A 45 -1.886 -15.451 -19.572 1.00 40.04 C ATOM 695 ND1 HIS A 45 -3.125 -16.021 -19.401 1.00 71.15 N ATOM 696 CD2 HIS A 45 -0.992 -16.456 -19.423 1.00 74.14 C ATOM 697 CE1 HIS A 45 -2.989 -17.305 -19.176 1.00 64.35 C ATOM 698 NE2 HIS A 45 -1.706 -17.596 -19.183 1.00 62.43 N ATOM 0 H HIS A 45 -3.466 -14.794 -21.665 1.00 12.54 H new ATOM 0 HA HIS A 45 -1.648 -12.482 -21.379 1.00 70.45 H new ATOM 0 HB2 HIS A 45 -0.701 -13.703 -19.476 1.00 51.20 H new ATOM 0 HB3 HIS A 45 -2.419 -13.430 -19.261 1.00 51.20 H new ATOM 0 HD2 HIS A 45 0.083 -16.373 -19.483 1.00 74.14 H new ATOM 0 HE1 HIS A 45 -3.794 -18.006 -19.012 1.00 64.35 H new ATOM 0 HE2 HIS A 45 -1.308 -18.523 -19.033 1.00 62.43 H new ATOM 707 N CYS A 46 0.394 -13.555 -22.326 1.00 51.31 N ATOM 708 CA CYS A 46 1.599 -14.078 -22.963 1.00 3.11 C ATOM 709 C CYS A 46 2.536 -14.563 -21.829 1.00 2.31 C ATOM 710 O CYS A 46 3.018 -13.735 -21.034 1.00 61.22 O ATOM 711 CB CYS A 46 2.222 -12.949 -23.813 1.00 33.23 C ATOM 712 SG CYS A 46 3.190 -13.510 -25.233 1.00 12.34 S ATOM 0 H CYS A 46 0.496 -12.593 -22.003 1.00 51.31 H new ATOM 0 HA CYS A 46 1.401 -14.917 -23.631 1.00 3.11 H new ATOM 0 HB2 CYS A 46 1.423 -12.300 -24.170 1.00 33.23 H new ATOM 0 HB3 CYS A 46 2.862 -12.343 -23.172 1.00 33.23 H new ATOM 0 HG CYS A 46 2.394 -14.016 -26.128 1.00 12.34 H new ATOM 717 N ASN A 47 2.774 -15.893 -21.781 1.00 42.11 N ATOM 718 CA ASN A 47 3.333 -16.615 -20.602 1.00 53.34 C ATOM 719 C ASN A 47 4.699 -16.062 -20.114 1.00 73.03 C ATOM 720 O ASN A 47 4.758 -15.330 -19.115 1.00 41.22 O ATOM 721 CB ASN A 47 3.453 -18.145 -20.898 1.00 61.04 C ATOM 722 CG ASN A 47 2.124 -18.835 -21.204 1.00 71.32 C ATOM 723 OD1 ASN A 47 1.068 -18.433 -20.712 1.00 40.42 O ATOM 724 ND2 ASN A 47 2.169 -19.890 -21.997 1.00 71.43 N ATOM 0 H ASN A 47 2.582 -16.510 -22.570 1.00 42.11 H new ATOM 0 HA ASN A 47 2.624 -16.446 -19.791 1.00 53.34 H new ATOM 0 HB2 ASN A 47 4.126 -18.287 -21.744 1.00 61.04 H new ATOM 0 HB3 ASN A 47 3.913 -18.634 -20.039 1.00 61.04 H new ATOM 0 HD21 ASN A 47 1.313 -20.398 -22.219 1.00 71.43 H new ATOM 0 HD22 ASN A 47 3.060 -20.197 -22.388 1.00 71.43 H new ATOM 731 N GLN A 48 5.785 -16.380 -20.849 1.00 13.12 N ATOM 732 CA GLN A 48 7.175 -16.024 -20.428 1.00 41.21 C ATOM 733 C GLN A 48 7.538 -14.557 -20.746 1.00 62.50 C ATOM 734 O GLN A 48 8.684 -14.144 -20.537 1.00 64.02 O ATOM 735 CB GLN A 48 8.199 -17.023 -21.049 1.00 51.34 C ATOM 736 CG GLN A 48 8.186 -17.092 -22.582 1.00 41.10 C ATOM 737 CD GLN A 48 9.120 -18.165 -23.160 1.00 21.14 C ATOM 738 OE1 GLN A 48 8.717 -19.315 -23.351 1.00 33.45 O ATOM 739 NE2 GLN A 48 10.368 -17.805 -23.424 1.00 63.13 N ATOM 0 H GLN A 48 5.737 -16.881 -21.736 1.00 13.12 H new ATOM 0 HA GLN A 48 7.221 -16.111 -19.343 1.00 41.21 H new ATOM 0 HB2 GLN A 48 9.201 -16.745 -20.721 1.00 51.34 H new ATOM 0 HB3 GLN A 48 7.999 -18.019 -20.653 1.00 51.34 H new ATOM 0 HG2 GLN A 48 7.168 -17.289 -22.919 1.00 41.10 H new ATOM 0 HG3 GLN A 48 8.472 -16.120 -22.983 1.00 41.10 H new ATOM 0 HE21 GLN A 48 10.669 -16.845 -23.254 1.00 63.13 H new ATOM 0 HE22 GLN A 48 11.028 -18.488 -23.797 1.00 63.13 H new ATOM 748 N CYS A 49 6.560 -13.788 -21.259 1.00 1.25 N ATOM 749 CA CYS A 49 6.661 -12.322 -21.372 1.00 22.23 C ATOM 750 C CYS A 49 6.276 -11.684 -20.030 1.00 31.41 C ATOM 751 O CYS A 49 6.860 -10.682 -19.616 1.00 34.14 O ATOM 752 CB CYS A 49 5.726 -11.822 -22.486 1.00 52.12 C ATOM 753 SG CYS A 49 5.857 -12.795 -24.028 1.00 13.32 S ATOM 0 H CYS A 49 5.678 -14.165 -21.606 1.00 1.25 H new ATOM 0 HA CYS A 49 7.684 -12.042 -21.622 1.00 22.23 H new ATOM 0 HB2 CYS A 49 4.697 -11.855 -22.129 1.00 52.12 H new ATOM 0 HB3 CYS A 49 5.955 -10.778 -22.702 1.00 52.12 H new ATOM 0 HG CYS A 49 4.666 -13.078 -24.465 1.00 13.32 H new ATOM 758 N GLY A 50 5.279 -12.310 -19.373 1.00 15.04 N ATOM 759 CA GLY A 50 4.681 -11.789 -18.135 1.00 4.50 C ATOM 760 C GLY A 50 3.789 -10.581 -18.399 1.00 63.42 C ATOM 761 O GLY A 50 3.745 -9.638 -17.597 1.00 34.41 O ATOM 0 H GLY A 50 4.869 -13.189 -19.688 1.00 15.04 H new ATOM 0 HA2 GLY A 50 4.096 -12.574 -17.656 1.00 4.50 H new ATOM 0 HA3 GLY A 50 5.472 -11.511 -17.439 1.00 4.50 H new ATOM 765 N ALA A 51 3.094 -10.607 -19.554 1.00 45.44 N ATOM 766 CA ALA A 51 2.193 -9.525 -19.994 1.00 74.22 C ATOM 767 C ALA A 51 0.777 -10.096 -20.181 1.00 20.44 C ATOM 768 O ALA A 51 0.513 -10.801 -21.161 1.00 34.55 O ATOM 769 CB ALA A 51 2.729 -8.883 -21.288 1.00 50.44 C ATOM 0 H ALA A 51 3.143 -11.385 -20.212 1.00 45.44 H new ATOM 0 HA ALA A 51 2.150 -8.741 -19.238 1.00 74.22 H new ATOM 0 HB1 ALA A 51 2.056 -8.086 -21.604 1.00 50.44 H new ATOM 0 HB2 ALA A 51 3.721 -8.470 -21.105 1.00 50.44 H new ATOM 0 HB3 ALA A 51 2.789 -9.639 -22.071 1.00 50.44 H new ATOM 775 N SER A 52 -0.123 -9.810 -19.220 1.00 50.00 N ATOM 776 CA SER A 52 -1.476 -10.400 -19.166 1.00 41.11 C ATOM 777 C SER A 52 -2.527 -9.362 -19.589 1.00 0.41 C ATOM 778 O SER A 52 -2.544 -8.246 -19.061 1.00 11.33 O ATOM 779 CB SER A 52 -1.757 -10.927 -17.734 1.00 32.30 C ATOM 780 OG SER A 52 -2.929 -11.735 -17.690 1.00 41.25 O ATOM 0 H SER A 52 0.068 -9.161 -18.457 1.00 50.00 H new ATOM 0 HA SER A 52 -1.534 -11.237 -19.862 1.00 41.11 H new ATOM 0 HB2 SER A 52 -0.902 -11.507 -17.385 1.00 32.30 H new ATOM 0 HB3 SER A 52 -1.870 -10.084 -17.052 1.00 32.30 H new ATOM 0 HG SER A 52 -3.074 -12.051 -16.774 1.00 41.25 H new ATOM 786 N PHE A 53 -3.400 -9.739 -20.540 1.00 31.21 N ATOM 787 CA PHE A 53 -4.431 -8.841 -21.112 1.00 73.21 C ATOM 788 C PHE A 53 -5.820 -9.467 -20.939 1.00 64.41 C ATOM 789 O PHE A 53 -5.974 -10.662 -21.104 1.00 73.20 O ATOM 790 CB PHE A 53 -4.140 -8.589 -22.617 1.00 71.42 C ATOM 791 CG PHE A 53 -2.693 -8.168 -22.904 1.00 60.22 C ATOM 792 CD1 PHE A 53 -2.236 -6.895 -22.557 1.00 32.13 C ATOM 793 CD2 PHE A 53 -1.785 -9.044 -23.506 1.00 41.42 C ATOM 794 CE1 PHE A 53 -0.927 -6.516 -22.801 1.00 71.42 C ATOM 795 CE2 PHE A 53 -0.480 -8.662 -23.747 1.00 32.40 C ATOM 796 CZ PHE A 53 -0.052 -7.395 -23.401 1.00 64.30 C ATOM 0 H PHE A 53 -3.414 -10.678 -20.938 1.00 31.21 H new ATOM 0 HA PHE A 53 -4.405 -7.887 -20.586 1.00 73.21 H new ATOM 0 HB2 PHE A 53 -4.363 -9.497 -23.178 1.00 71.42 H new ATOM 0 HB3 PHE A 53 -4.814 -7.814 -22.983 1.00 71.42 H new ATOM 0 HD1 PHE A 53 -2.914 -6.195 -22.091 1.00 32.13 H new ATOM 0 HD2 PHE A 53 -2.109 -10.035 -23.787 1.00 41.42 H new ATOM 0 HE1 PHE A 53 -0.591 -5.529 -22.520 1.00 71.42 H new ATOM 0 HE2 PHE A 53 0.208 -9.356 -24.207 1.00 32.40 H new ATOM 0 HZ PHE A 53 0.966 -7.094 -23.600 1.00 64.30 H new ATOM 806 N THR A 54 -6.823 -8.653 -20.588 1.00 5.21 N ATOM 807 CA THR A 54 -8.226 -9.108 -20.495 1.00 13.42 C ATOM 808 C THR A 54 -8.895 -9.153 -21.894 1.00 53.10 C ATOM 809 O THR A 54 -9.942 -9.788 -22.060 1.00 74.34 O ATOM 810 CB THR A 54 -9.065 -8.202 -19.511 1.00 62.24 C ATOM 811 OG1 THR A 54 -10.408 -8.712 -19.360 1.00 72.23 O ATOM 812 CG2 THR A 54 -9.127 -6.736 -19.972 1.00 2.13 C ATOM 0 H THR A 54 -6.693 -7.667 -20.361 1.00 5.21 H new ATOM 0 HA THR A 54 -8.210 -10.120 -20.090 1.00 13.42 H new ATOM 0 HB THR A 54 -8.550 -8.233 -18.551 1.00 62.24 H new ATOM 0 HG1 THR A 54 -10.682 -9.162 -20.186 1.00 72.23 H new ATOM 0 HG21 THR A 54 -9.715 -6.156 -19.261 1.00 2.13 H new ATOM 0 HG22 THR A 54 -8.117 -6.328 -20.026 1.00 2.13 H new ATOM 0 HG23 THR A 54 -9.592 -6.683 -20.956 1.00 2.13 H new ATOM 820 N GLN A 55 -8.280 -8.481 -22.898 1.00 64.11 N ATOM 821 CA GLN A 55 -8.847 -8.360 -24.257 1.00 12.31 C ATOM 822 C GLN A 55 -7.867 -8.814 -25.346 1.00 33.32 C ATOM 823 O GLN A 55 -6.637 -8.650 -25.237 1.00 12.00 O ATOM 824 CB GLN A 55 -9.337 -6.903 -24.532 1.00 65.13 C ATOM 825 CG GLN A 55 -10.745 -6.590 -23.970 1.00 1.33 C ATOM 826 CD GLN A 55 -11.854 -7.466 -24.586 1.00 53.21 C ATOM 827 OE1 GLN A 55 -11.770 -7.898 -25.740 1.00 1.21 O ATOM 828 NE2 GLN A 55 -12.906 -7.722 -23.830 1.00 62.31 N ATOM 0 H GLN A 55 -7.382 -8.011 -22.786 1.00 64.11 H new ATOM 0 HA GLN A 55 -9.705 -9.032 -24.298 1.00 12.31 H new ATOM 0 HB2 GLN A 55 -8.622 -6.203 -24.099 1.00 65.13 H new ATOM 0 HB3 GLN A 55 -9.341 -6.730 -25.608 1.00 65.13 H new ATOM 0 HG2 GLN A 55 -10.737 -6.732 -22.889 1.00 1.33 H new ATOM 0 HG3 GLN A 55 -10.977 -5.541 -24.152 1.00 1.33 H new ATOM 0 HE21 GLN A 55 -12.953 -7.354 -22.880 1.00 62.31 H new ATOM 0 HE22 GLN A 55 -13.672 -8.288 -24.196 1.00 62.31 H new ATOM 837 N LYS A 56 -8.484 -9.386 -26.397 1.00 1.54 N ATOM 838 CA LYS A 56 -7.836 -9.854 -27.631 1.00 11.24 C ATOM 839 C LYS A 56 -7.058 -8.728 -28.333 1.00 30.44 C ATOM 840 O LYS A 56 -5.948 -8.962 -28.795 1.00 2.10 O ATOM 841 CB LYS A 56 -8.932 -10.445 -28.574 1.00 71.04 C ATOM 842 CG LYS A 56 -10.121 -9.481 -28.816 1.00 32.42 C ATOM 843 CD LYS A 56 -11.310 -10.110 -29.574 1.00 74.35 C ATOM 844 CE LYS A 56 -12.515 -9.146 -29.641 1.00 14.44 C ATOM 845 NZ LYS A 56 -12.972 -8.711 -28.284 1.00 10.20 N ATOM 0 H LYS A 56 -9.492 -9.540 -26.407 1.00 1.54 H new ATOM 0 HA LYS A 56 -7.107 -10.624 -27.378 1.00 11.24 H new ATOM 0 HB2 LYS A 56 -8.478 -10.698 -29.532 1.00 71.04 H new ATOM 0 HB3 LYS A 56 -9.308 -11.373 -28.144 1.00 71.04 H new ATOM 0 HG2 LYS A 56 -10.475 -9.111 -27.853 1.00 32.42 H new ATOM 0 HG3 LYS A 56 -9.764 -8.618 -29.377 1.00 32.42 H new ATOM 0 HD2 LYS A 56 -10.999 -10.375 -30.584 1.00 74.35 H new ATOM 0 HD3 LYS A 56 -11.610 -11.034 -29.080 1.00 74.35 H new ATOM 0 HE2 LYS A 56 -12.243 -8.269 -30.229 1.00 14.44 H new ATOM 0 HE3 LYS A 56 -13.340 -9.635 -30.160 1.00 14.44 H new ATOM 0 HZ1 LYS A 56 -13.860 -8.177 -28.371 1.00 10.20 H new ATOM 0 HZ2 LYS A 56 -13.128 -9.547 -27.686 1.00 10.20 H new ATOM 0 HZ3 LYS A 56 -12.246 -8.106 -27.851 1.00 10.20 H new ATOM 859 N GLY A 57 -7.630 -7.503 -28.343 1.00 45.21 N ATOM 860 CA GLY A 57 -7.031 -6.355 -29.045 1.00 33.42 C ATOM 861 C GLY A 57 -5.604 -6.044 -28.608 1.00 54.42 C ATOM 862 O GLY A 57 -4.745 -5.689 -29.430 1.00 65.22 O ATOM 0 H GLY A 57 -8.508 -7.288 -27.870 1.00 45.21 H new ATOM 0 HA2 GLY A 57 -7.038 -6.552 -30.117 1.00 33.42 H new ATOM 0 HA3 GLY A 57 -7.652 -5.475 -28.879 1.00 33.42 H new ATOM 866 N ASN A 58 -5.357 -6.217 -27.308 1.00 20.34 N ATOM 867 CA ASN A 58 -4.049 -5.947 -26.689 1.00 70.10 C ATOM 868 C ASN A 58 -3.077 -7.119 -26.918 1.00 63.41 C ATOM 869 O ASN A 58 -1.876 -6.903 -27.140 1.00 0.21 O ATOM 870 CB ASN A 58 -4.246 -5.664 -25.183 1.00 15.32 C ATOM 871 CG ASN A 58 -5.217 -4.507 -24.896 1.00 30.04 C ATOM 872 OD1 ASN A 58 -5.378 -3.590 -25.702 1.00 32.30 O ATOM 873 ND2 ASN A 58 -5.866 -4.554 -23.748 1.00 74.02 N ATOM 0 H ASN A 58 -6.060 -6.550 -26.648 1.00 20.34 H new ATOM 0 HA ASN A 58 -3.605 -5.068 -27.157 1.00 70.10 H new ATOM 0 HB2 ASN A 58 -4.616 -6.567 -24.698 1.00 15.32 H new ATOM 0 HB3 ASN A 58 -3.279 -5.435 -24.735 1.00 15.32 H new ATOM 0 HD21 ASN A 58 -6.526 -3.815 -23.505 1.00 74.02 H new ATOM 0 HD22 ASN A 58 -5.708 -5.329 -23.104 1.00 74.02 H new ATOM 880 N LEU A 59 -3.603 -8.360 -26.866 1.00 1.13 N ATOM 881 CA LEU A 59 -2.798 -9.573 -27.099 1.00 65.12 C ATOM 882 C LEU A 59 -2.249 -9.585 -28.536 1.00 25.53 C ATOM 883 O LEU A 59 -1.048 -9.736 -28.749 1.00 74.44 O ATOM 884 CB LEU A 59 -3.624 -10.867 -26.871 1.00 50.34 C ATOM 885 CG LEU A 59 -2.827 -12.199 -27.096 1.00 25.54 C ATOM 886 CD1 LEU A 59 -1.860 -12.501 -25.927 1.00 63.34 C ATOM 887 CD2 LEU A 59 -3.768 -13.387 -27.396 1.00 33.40 C ATOM 0 H LEU A 59 -4.585 -8.547 -26.664 1.00 1.13 H new ATOM 0 HA LEU A 59 -1.977 -9.552 -26.383 1.00 65.12 H new ATOM 0 HB2 LEU A 59 -4.013 -10.859 -25.853 1.00 50.34 H new ATOM 0 HB3 LEU A 59 -4.484 -10.856 -27.541 1.00 50.34 H new ATOM 0 HG LEU A 59 -2.209 -12.055 -27.982 1.00 25.54 H new ATOM 0 HD11 LEU A 59 -1.329 -13.432 -26.125 1.00 63.34 H new ATOM 0 HD12 LEU A 59 -1.141 -11.687 -25.830 1.00 63.34 H new ATOM 0 HD13 LEU A 59 -2.427 -12.597 -25.001 1.00 63.34 H new ATOM 0 HD21 LEU A 59 -3.177 -14.291 -27.546 1.00 33.40 H new ATOM 0 HD22 LEU A 59 -4.448 -13.533 -26.557 1.00 33.40 H new ATOM 0 HD23 LEU A 59 -4.344 -13.177 -28.297 1.00 33.40 H new ATOM 899 N LEU A 60 -3.170 -9.402 -29.499 1.00 2.11 N ATOM 900 CA LEU A 60 -2.891 -9.456 -30.949 1.00 4.43 C ATOM 901 C LEU A 60 -1.832 -8.422 -31.363 1.00 15.54 C ATOM 902 O LEU A 60 -1.088 -8.644 -32.327 1.00 42.14 O ATOM 903 CB LEU A 60 -4.213 -9.241 -31.734 1.00 42.34 C ATOM 904 CG LEU A 60 -5.319 -10.330 -31.526 1.00 62.12 C ATOM 905 CD1 LEU A 60 -6.643 -9.935 -32.228 1.00 72.33 C ATOM 906 CD2 LEU A 60 -4.832 -11.728 -31.977 1.00 40.23 C ATOM 0 H LEU A 60 -4.149 -9.208 -29.289 1.00 2.11 H new ATOM 0 HA LEU A 60 -2.484 -10.438 -31.188 1.00 4.43 H new ATOM 0 HB2 LEU A 60 -4.627 -8.273 -31.452 1.00 42.34 H new ATOM 0 HB3 LEU A 60 -3.977 -9.189 -32.797 1.00 42.34 H new ATOM 0 HG LEU A 60 -5.522 -10.387 -30.457 1.00 62.12 H new ATOM 0 HD11 LEU A 60 -7.388 -10.713 -32.063 1.00 72.33 H new ATOM 0 HD12 LEU A 60 -7.005 -8.992 -31.818 1.00 72.33 H new ATOM 0 HD13 LEU A 60 -6.468 -9.821 -33.298 1.00 72.33 H new ATOM 0 HD21 LEU A 60 -5.625 -12.458 -31.818 1.00 40.23 H new ATOM 0 HD22 LEU A 60 -4.572 -11.699 -33.035 1.00 40.23 H new ATOM 0 HD23 LEU A 60 -3.955 -12.013 -31.396 1.00 40.23 H new ATOM 918 N ARG A 61 -1.780 -7.300 -30.626 1.00 21.22 N ATOM 919 CA ARG A 61 -0.731 -6.283 -30.793 1.00 63.43 C ATOM 920 C ARG A 61 0.617 -6.841 -30.317 1.00 73.50 C ATOM 921 O ARG A 61 1.588 -6.878 -31.071 1.00 3.10 O ATOM 922 CB ARG A 61 -1.088 -5.001 -29.986 1.00 23.24 C ATOM 923 CG ARG A 61 -0.081 -3.832 -30.148 1.00 51.21 C ATOM 924 CD ARG A 61 -0.412 -2.628 -29.249 1.00 0.04 C ATOM 925 NE ARG A 61 -1.759 -2.068 -29.516 1.00 25.54 N ATOM 926 CZ ARG A 61 -2.744 -1.918 -28.608 1.00 21.45 C ATOM 927 NH1 ARG A 61 -2.564 -2.278 -27.339 1.00 24.23 N ATOM 928 NH2 ARG A 61 -3.907 -1.403 -28.978 1.00 73.11 N ATOM 0 H ARG A 61 -2.461 -7.074 -29.901 1.00 21.22 H new ATOM 0 HA ARG A 61 -0.659 -6.024 -31.849 1.00 63.43 H new ATOM 0 HB2 ARG A 61 -2.075 -4.657 -30.294 1.00 23.24 H new ATOM 0 HB3 ARG A 61 -1.156 -5.260 -28.929 1.00 23.24 H new ATOM 0 HG2 ARG A 61 0.922 -4.188 -29.915 1.00 51.21 H new ATOM 0 HG3 ARG A 61 -0.071 -3.510 -31.189 1.00 51.21 H new ATOM 0 HD2 ARG A 61 -0.350 -2.932 -28.204 1.00 0.04 H new ATOM 0 HD3 ARG A 61 0.337 -1.850 -29.400 1.00 0.04 H new ATOM 0 HE ARG A 61 -1.958 -1.770 -30.471 1.00 25.54 H new ATOM 0 HH11 ARG A 61 -1.672 -2.673 -27.043 1.00 24.23 H new ATOM 0 HH12 ARG A 61 -3.318 -2.159 -26.663 1.00 24.23 H new ATOM 0 HH21 ARG A 61 -4.055 -1.121 -29.947 1.00 73.11 H new ATOM 0 HH22 ARG A 61 -4.655 -1.288 -28.294 1.00 73.11 H new ATOM 942 N HIS A 62 0.612 -7.311 -29.067 1.00 60.11 N ATOM 943 CA HIS A 62 1.806 -7.748 -28.319 1.00 41.11 C ATOM 944 C HIS A 62 2.551 -8.912 -29.020 1.00 73.01 C ATOM 945 O HIS A 62 3.776 -8.861 -29.201 1.00 14.14 O ATOM 946 CB HIS A 62 1.345 -8.149 -26.894 1.00 2.24 C ATOM 947 CG HIS A 62 2.385 -8.793 -26.026 1.00 61.30 C ATOM 948 ND1 HIS A 62 3.306 -8.097 -25.293 1.00 63.02 N ATOM 949 CD2 HIS A 62 2.619 -10.102 -25.775 1.00 3.24 C ATOM 950 CE1 HIS A 62 4.057 -8.976 -24.634 1.00 2.33 C ATOM 951 NE2 HIS A 62 3.686 -10.210 -24.890 1.00 73.03 N ATOM 0 H HIS A 62 -0.248 -7.403 -28.526 1.00 60.11 H new ATOM 0 HA HIS A 62 2.524 -6.929 -28.273 1.00 41.11 H new ATOM 0 HB2 HIS A 62 0.978 -7.256 -26.387 1.00 2.24 H new ATOM 0 HB3 HIS A 62 0.501 -8.833 -26.985 1.00 2.24 H new ATOM 0 HD1 HIS A 62 3.401 -7.082 -25.258 1.00 63.02 H new ATOM 0 HD2 HIS A 62 2.066 -10.929 -26.194 1.00 3.24 H new ATOM 0 HE1 HIS A 62 4.868 -8.709 -23.973 1.00 2.33 H new ATOM 959 N ILE A 63 1.789 -9.953 -29.397 1.00 53.21 N ATOM 960 CA ILE A 63 2.326 -11.169 -30.052 1.00 25.13 C ATOM 961 C ILE A 63 2.825 -10.866 -31.481 1.00 40.21 C ATOM 962 O ILE A 63 3.685 -11.582 -32.012 1.00 24.32 O ATOM 963 CB ILE A 63 1.280 -12.351 -30.037 1.00 51.40 C ATOM 964 CG1 ILE A 63 -0.036 -11.966 -30.786 1.00 54.11 C ATOM 965 CG2 ILE A 63 0.970 -12.769 -28.578 1.00 44.13 C ATOM 966 CD1 ILE A 63 -1.119 -13.044 -30.827 1.00 23.13 C ATOM 0 H ILE A 63 0.779 -9.980 -29.258 1.00 53.21 H new ATOM 0 HA ILE A 63 3.187 -11.498 -29.470 1.00 25.13 H new ATOM 0 HB ILE A 63 1.722 -13.196 -30.565 1.00 51.40 H new ATOM 0 HG12 ILE A 63 -0.453 -11.077 -30.314 1.00 54.11 H new ATOM 0 HG13 ILE A 63 0.218 -11.694 -31.810 1.00 54.11 H new ATOM 0 HG21 ILE A 63 0.247 -13.585 -28.579 1.00 44.13 H new ATOM 0 HG22 ILE A 63 1.888 -13.098 -28.091 1.00 44.13 H new ATOM 0 HG23 ILE A 63 0.556 -11.919 -28.036 1.00 44.13 H new ATOM 0 HD11 ILE A 63 -1.986 -12.668 -31.371 1.00 23.13 H new ATOM 0 HD12 ILE A 63 -0.731 -13.930 -31.330 1.00 23.13 H new ATOM 0 HD13 ILE A 63 -1.413 -13.303 -29.810 1.00 23.13 H new ATOM 978 N LYS A 64 2.253 -9.819 -32.102 1.00 64.13 N ATOM 979 CA LYS A 64 2.711 -9.308 -33.404 1.00 72.44 C ATOM 980 C LYS A 64 4.034 -8.524 -33.243 1.00 42.35 C ATOM 981 O LYS A 64 4.925 -8.629 -34.092 1.00 51.41 O ATOM 982 CB LYS A 64 1.630 -8.403 -34.045 1.00 72.34 C ATOM 983 CG LYS A 64 1.904 -8.026 -35.525 1.00 34.43 C ATOM 984 CD LYS A 64 1.180 -6.729 -35.964 1.00 32.31 C ATOM 985 CE LYS A 64 1.777 -5.474 -35.304 1.00 62.24 C ATOM 986 NZ LYS A 64 1.089 -4.240 -35.757 1.00 13.11 N ATOM 0 H LYS A 64 1.462 -9.305 -31.715 1.00 64.13 H new ATOM 0 HA LYS A 64 2.887 -10.159 -34.062 1.00 72.44 H new ATOM 0 HB2 LYS A 64 0.667 -8.910 -33.984 1.00 72.34 H new ATOM 0 HB3 LYS A 64 1.546 -7.488 -33.459 1.00 72.34 H new ATOM 0 HG2 LYS A 64 2.977 -7.903 -35.670 1.00 34.43 H new ATOM 0 HG3 LYS A 64 1.588 -8.847 -36.168 1.00 34.43 H new ATOM 0 HD2 LYS A 64 1.241 -6.631 -37.048 1.00 32.31 H new ATOM 0 HD3 LYS A 64 0.123 -6.802 -35.710 1.00 32.31 H new ATOM 0 HE2 LYS A 64 1.697 -5.559 -34.220 1.00 62.24 H new ATOM 0 HE3 LYS A 64 2.839 -5.407 -35.541 1.00 62.24 H new ATOM 0 HZ1 LYS A 64 1.517 -3.414 -35.293 1.00 13.11 H new ATOM 0 HZ2 LYS A 64 1.187 -4.147 -36.788 1.00 13.11 H new ATOM 0 HZ3 LYS A 64 0.081 -4.294 -35.508 1.00 13.11 H new ATOM 1000 N LEU A 65 4.141 -7.734 -32.146 1.00 63.23 N ATOM 1001 CA LEU A 65 5.353 -6.926 -31.841 1.00 2.30 C ATOM 1002 C LEU A 65 6.547 -7.836 -31.489 1.00 2.53 C ATOM 1003 O LEU A 65 7.707 -7.417 -31.610 1.00 75.41 O ATOM 1004 CB LEU A 65 5.095 -5.912 -30.686 1.00 74.24 C ATOM 1005 CG LEU A 65 4.017 -4.808 -30.946 1.00 31.32 C ATOM 1006 CD1 LEU A 65 3.933 -3.815 -29.763 1.00 45.44 C ATOM 1007 CD2 LEU A 65 4.260 -4.067 -32.282 1.00 31.53 C ATOM 0 H LEU A 65 3.399 -7.638 -31.453 1.00 63.23 H new ATOM 0 HA LEU A 65 5.595 -6.359 -32.740 1.00 2.30 H new ATOM 0 HB2 LEU A 65 4.799 -6.474 -29.800 1.00 74.24 H new ATOM 0 HB3 LEU A 65 6.038 -5.418 -30.450 1.00 74.24 H new ATOM 0 HG LEU A 65 3.055 -5.313 -31.028 1.00 31.32 H new ATOM 0 HD11 LEU A 65 3.175 -3.061 -29.974 1.00 45.44 H new ATOM 0 HD12 LEU A 65 3.665 -4.354 -28.854 1.00 45.44 H new ATOM 0 HD13 LEU A 65 4.899 -3.330 -29.626 1.00 45.44 H new ATOM 0 HD21 LEU A 65 3.489 -3.309 -32.423 1.00 31.53 H new ATOM 0 HD22 LEU A 65 5.239 -3.589 -32.260 1.00 31.53 H new ATOM 0 HD23 LEU A 65 4.223 -4.780 -33.106 1.00 31.53 H new ATOM 1019 N HIS A 66 6.239 -9.064 -31.007 1.00 22.51 N ATOM 1020 CA HIS A 66 7.232 -10.147 -30.851 1.00 43.11 C ATOM 1021 C HIS A 66 7.870 -10.498 -32.210 1.00 44.32 C ATOM 1022 O HIS A 66 9.086 -10.720 -32.285 1.00 3.50 O ATOM 1023 CB HIS A 66 6.590 -11.414 -30.216 1.00 71.43 C ATOM 1024 CG HIS A 66 6.270 -11.287 -28.749 1.00 72.22 C ATOM 1025 ND1 HIS A 66 7.056 -10.620 -27.848 1.00 4.34 N ATOM 1026 CD2 HIS A 66 5.245 -11.809 -28.027 1.00 35.21 C ATOM 1027 CE1 HIS A 66 6.508 -10.763 -26.636 1.00 75.53 C ATOM 1028 NE2 HIS A 66 5.406 -11.486 -26.682 1.00 32.34 N ATOM 0 H HIS A 66 5.297 -9.328 -30.717 1.00 22.51 H new ATOM 0 HA HIS A 66 8.011 -9.788 -30.179 1.00 43.11 H new ATOM 0 HB2 HIS A 66 5.673 -11.650 -30.755 1.00 71.43 H new ATOM 0 HB3 HIS A 66 7.267 -12.257 -30.355 1.00 71.43 H new ATOM 0 HD2 HIS A 66 4.429 -12.387 -28.434 1.00 35.21 H new ATOM 0 HE1 HIS A 66 6.918 -10.339 -25.731 1.00 75.53 H new ATOM 0 HE2 HIS A 66 4.803 -11.751 -25.903 1.00 32.34 H new