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 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 55 GLN : amide:sc= -0.302 X(o=-0.3,f=-0.0051) USER MOD Set 2.1: A 46 CYS SG : rot -127:sc= -4.11 USER MOD Set 2.2: A 49 CYS SG : rot 166:sc= -3.13! USER MOD Set 2.3: A 62 HIS : no HE2:sc= -3.52! C(o=-10!,f=-33!) USER MOD Set 2.4: A 66 HIS : no HD1:sc= 0.587 K(o=-10,f=-29!) 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=-0.0017) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.398 X(o=-0.4,f=-0.0042) USER MOD Single : A 47 ASN : amide:sc= -0.153 K(o=-0.15,f=-2.5!) 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 USER MOD Single : A 54 THR OG1 : rot -23:sc= 0.193 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -0.477 K(o=-0.48,f=-4.6!) USER MOD Single : A 64 LYS NZ :NH3+ 170:sc=-0.00125 (180deg=-0.143) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -15.504 6.057 -12.205 1.00 31.41 N ATOM 435 CA VAL A 30 -15.804 4.953 -11.263 1.00 64.43 C ATOM 436 C VAL A 30 -16.386 3.712 -11.988 1.00 21.53 C ATOM 437 O VAL A 30 -16.155 2.583 -11.559 1.00 52.11 O ATOM 438 CB VAL A 30 -16.782 5.409 -10.110 1.00 43.24 C ATOM 439 CG1 VAL A 30 -16.176 6.564 -9.274 1.00 24.55 C ATOM 440 CG2 VAL A 30 -18.174 5.793 -10.663 1.00 42.21 C ATOM 0 HA VAL A 30 -14.851 4.672 -10.814 1.00 64.43 H new ATOM 0 HB VAL A 30 -16.916 4.555 -9.446 1.00 43.24 H new ATOM 0 HG11 VAL A 30 -16.876 6.852 -8.490 1.00 24.55 H new ATOM 0 HG12 VAL A 30 -15.241 6.234 -8.822 1.00 24.55 H new ATOM 0 HG13 VAL A 30 -15.984 7.420 -9.921 1.00 24.55 H new ATOM 0 HG21 VAL A 30 -18.820 6.101 -9.841 1.00 42.21 H new ATOM 0 HG22 VAL A 30 -18.070 6.615 -11.371 1.00 42.21 H new ATOM 0 HG23 VAL A 30 -18.615 4.933 -11.168 1.00 42.21 H new ATOM 450 N LEU A 31 -17.129 3.950 -13.092 1.00 54.33 N ATOM 451 CA LEU A 31 -17.731 2.888 -13.927 1.00 32.01 C ATOM 452 C LEU A 31 -16.623 2.146 -14.706 1.00 51.21 C ATOM 453 O LEU A 31 -16.637 0.913 -14.802 1.00 54.22 O ATOM 454 CB LEU A 31 -18.800 3.526 -14.877 1.00 53.32 C ATOM 455 CG LEU A 31 -19.845 2.574 -15.580 1.00 32.23 C ATOM 456 CD1 LEU A 31 -21.067 3.372 -16.079 1.00 34.23 C ATOM 457 CD2 LEU A 31 -19.231 1.774 -16.757 1.00 75.42 C ATOM 0 H LEU A 31 -17.329 4.891 -13.430 1.00 54.33 H new ATOM 0 HA LEU A 31 -18.236 2.151 -13.303 1.00 32.01 H new ATOM 0 HB2 LEU A 31 -19.358 4.263 -14.300 1.00 53.32 H new ATOM 0 HB3 LEU A 31 -18.268 4.069 -15.658 1.00 53.32 H new ATOM 0 HG LEU A 31 -20.161 1.856 -14.823 1.00 32.23 H new ATOM 0 HD11 LEU A 31 -21.773 2.694 -16.560 1.00 34.23 H new ATOM 0 HD12 LEU A 31 -21.552 3.861 -15.234 1.00 34.23 H new ATOM 0 HD13 LEU A 31 -20.741 4.125 -16.796 1.00 34.23 H new ATOM 0 HD21 LEU A 31 -19.995 1.137 -17.202 1.00 75.42 H new ATOM 0 HD22 LEU A 31 -18.853 2.466 -17.509 1.00 75.42 H new ATOM 0 HD23 LEU A 31 -18.412 1.156 -16.389 1.00 75.42 H new ATOM 469 N MET A 32 -15.668 2.930 -15.246 1.00 72.31 N ATOM 470 CA MET A 32 -14.513 2.409 -16.001 1.00 53.31 C ATOM 471 C MET A 32 -13.626 1.520 -15.111 1.00 61.11 C ATOM 472 O MET A 32 -13.269 0.415 -15.511 1.00 12.01 O ATOM 473 CB MET A 32 -13.702 3.596 -16.596 1.00 10.22 C ATOM 474 CG MET A 32 -12.354 3.216 -17.240 1.00 1.51 C ATOM 475 SD MET A 32 -12.495 1.895 -18.464 1.00 3.02 S ATOM 476 CE MET A 32 -10.787 1.663 -18.956 1.00 60.01 C ATOM 0 H MET A 32 -15.677 3.947 -15.170 1.00 72.31 H new ATOM 0 HA MET A 32 -14.876 1.787 -16.819 1.00 53.31 H new ATOM 0 HB2 MET A 32 -14.316 4.095 -17.346 1.00 10.22 H new ATOM 0 HB3 MET A 32 -13.516 4.321 -15.803 1.00 10.22 H new ATOM 0 HG2 MET A 32 -11.925 4.098 -17.715 1.00 1.51 H new ATOM 0 HG3 MET A 32 -11.660 2.905 -16.459 1.00 1.51 H new ATOM 0 HE1 MET A 32 -10.729 0.876 -19.708 1.00 60.01 H new ATOM 0 HE2 MET A 32 -10.399 2.592 -19.373 1.00 60.01 H new ATOM 0 HE3 MET A 32 -10.193 1.379 -18.087 1.00 60.01 H new ATOM 486 N VAL A 33 -13.316 2.006 -13.895 1.00 30.55 N ATOM 487 CA VAL A 33 -12.444 1.299 -12.934 1.00 32.12 C ATOM 488 C VAL A 33 -13.141 0.017 -12.412 1.00 23.13 C ATOM 489 O VAL A 33 -12.483 -1.011 -12.178 1.00 71.42 O ATOM 490 CB VAL A 33 -12.046 2.229 -11.723 1.00 20.22 C ATOM 491 CG1 VAL A 33 -10.984 1.558 -10.830 1.00 5.01 C ATOM 492 CG2 VAL A 33 -11.544 3.602 -12.217 1.00 70.25 C ATOM 0 H VAL A 33 -13.663 2.901 -13.549 1.00 30.55 H new ATOM 0 HA VAL A 33 -11.531 1.020 -13.460 1.00 32.12 H new ATOM 0 HB VAL A 33 -12.943 2.388 -11.125 1.00 20.22 H new ATOM 0 HG11 VAL A 33 -10.730 2.223 -10.004 1.00 5.01 H new ATOM 0 HG12 VAL A 33 -11.380 0.623 -10.434 1.00 5.01 H new ATOM 0 HG13 VAL A 33 -10.090 1.353 -11.419 1.00 5.01 H new ATOM 0 HG21 VAL A 33 -11.277 4.221 -11.361 1.00 70.25 H new ATOM 0 HG22 VAL A 33 -10.668 3.463 -12.851 1.00 70.25 H new ATOM 0 HG23 VAL A 33 -12.331 4.093 -12.789 1.00 70.25 H new ATOM 502 N HIS A 34 -14.480 0.112 -12.251 1.00 51.13 N ATOM 503 CA HIS A 34 -15.346 -1.009 -11.840 1.00 25.33 C ATOM 504 C HIS A 34 -15.252 -2.161 -12.856 1.00 70.53 C ATOM 505 O HIS A 34 -14.956 -3.292 -12.479 1.00 60.34 O ATOM 506 CB HIS A 34 -16.809 -0.503 -11.690 1.00 2.43 C ATOM 507 CG HIS A 34 -17.830 -1.529 -11.266 1.00 42.42 C ATOM 508 ND1 HIS A 34 -19.105 -1.561 -11.792 1.00 55.33 N ATOM 509 CD2 HIS A 34 -17.795 -2.508 -10.329 1.00 35.45 C ATOM 510 CE1 HIS A 34 -19.799 -2.505 -11.197 1.00 63.45 C ATOM 511 NE2 HIS A 34 -19.030 -3.094 -10.314 1.00 23.24 N ATOM 0 H HIS A 34 -14.993 0.980 -12.405 1.00 51.13 H new ATOM 0 HA HIS A 34 -15.012 -1.394 -10.877 1.00 25.33 H new ATOM 0 HB2 HIS A 34 -16.817 0.309 -10.963 1.00 2.43 H new ATOM 0 HB3 HIS A 34 -17.124 -0.080 -12.644 1.00 2.43 H new ATOM 0 HD2 HIS A 34 -16.951 -2.775 -9.711 1.00 35.45 H new ATOM 0 HE1 HIS A 34 -20.830 -2.754 -11.401 1.00 63.45 H new ATOM 0 HE2 HIS A 34 -19.309 -3.868 -9.711 1.00 23.24 H new ATOM 520 N LYS A 35 -15.462 -1.832 -14.145 1.00 15.02 N ATOM 521 CA LYS A 35 -15.417 -2.809 -15.254 1.00 73.23 C ATOM 522 C LYS A 35 -13.985 -3.370 -15.416 1.00 14.13 C ATOM 523 O LYS A 35 -13.809 -4.567 -15.667 1.00 62.10 O ATOM 524 CB LYS A 35 -15.932 -2.134 -16.577 1.00 50.33 C ATOM 525 CG LYS A 35 -16.082 -3.083 -17.809 1.00 21.11 C ATOM 526 CD LYS A 35 -14.755 -3.301 -18.603 1.00 21.52 C ATOM 527 CE LYS A 35 -14.801 -4.527 -19.522 1.00 3.21 C ATOM 528 NZ LYS A 35 -13.473 -4.820 -20.131 1.00 63.21 N ATOM 0 H LYS A 35 -15.668 -0.880 -14.449 1.00 15.02 H new ATOM 0 HA LYS A 35 -16.073 -3.649 -15.027 1.00 73.23 H new ATOM 0 HB2 LYS A 35 -16.900 -1.675 -16.376 1.00 50.33 H new ATOM 0 HB3 LYS A 35 -15.247 -1.329 -16.843 1.00 50.33 H new ATOM 0 HG2 LYS A 35 -16.453 -4.049 -17.468 1.00 21.11 H new ATOM 0 HG3 LYS A 35 -16.834 -2.672 -18.483 1.00 21.11 H new ATOM 0 HD2 LYS A 35 -14.546 -2.414 -19.200 1.00 21.52 H new ATOM 0 HD3 LYS A 35 -13.931 -3.413 -17.899 1.00 21.52 H new ATOM 0 HE2 LYS A 35 -15.138 -5.394 -18.953 1.00 3.21 H new ATOM 0 HE3 LYS A 35 -15.533 -4.360 -20.312 1.00 3.21 H new ATOM 0 HZ1 LYS A 35 -13.549 -5.656 -20.745 1.00 63.21 H new ATOM 0 HZ2 LYS A 35 -13.162 -4.004 -20.695 1.00 63.21 H new ATOM 0 HZ3 LYS A 35 -12.779 -5.005 -19.379 1.00 63.21 H new ATOM 542 N ARG A 36 -12.988 -2.472 -15.262 1.00 11.21 N ATOM 543 CA ARG A 36 -11.552 -2.783 -15.433 1.00 30.11 C ATOM 544 C ARG A 36 -11.113 -3.881 -14.443 1.00 10.01 C ATOM 545 O ARG A 36 -10.304 -4.755 -14.785 1.00 31.33 O ATOM 546 CB ARG A 36 -10.730 -1.457 -15.252 1.00 22.41 C ATOM 547 CG ARG A 36 -9.207 -1.506 -15.556 1.00 0.13 C ATOM 548 CD ARG A 36 -8.350 -2.123 -14.428 1.00 14.51 C ATOM 549 NE ARG A 36 -8.559 -1.442 -13.134 1.00 71.11 N ATOM 550 CZ ARG A 36 -7.607 -0.816 -12.420 1.00 51.43 C ATOM 551 NH1 ARG A 36 -6.344 -0.755 -12.856 1.00 64.24 N ATOM 552 NH2 ARG A 36 -7.916 -0.256 -11.265 1.00 74.20 N ATOM 0 H ARG A 36 -13.160 -1.498 -15.012 1.00 11.21 H new ATOM 0 HA ARG A 36 -11.366 -3.175 -16.433 1.00 30.11 H new ATOM 0 HB2 ARG A 36 -11.176 -0.696 -15.892 1.00 22.41 H new ATOM 0 HB3 ARG A 36 -10.856 -1.122 -14.223 1.00 22.41 H new ATOM 0 HG2 ARG A 36 -9.050 -2.079 -16.470 1.00 0.13 H new ATOM 0 HG3 ARG A 36 -8.855 -0.493 -15.750 1.00 0.13 H new ATOM 0 HD2 ARG A 36 -8.595 -3.180 -14.324 1.00 14.51 H new ATOM 0 HD3 ARG A 36 -7.296 -2.065 -14.701 1.00 14.51 H new ATOM 0 HE ARG A 36 -9.504 -1.447 -12.750 1.00 71.11 H new ATOM 0 HH11 ARG A 36 -6.090 -1.188 -13.744 1.00 64.24 H new ATOM 0 HH12 ARG A 36 -5.635 -0.276 -12.301 1.00 64.24 H new ATOM 0 HH21 ARG A 36 -8.874 -0.299 -10.917 1.00 74.20 H new ATOM 0 HH22 ARG A 36 -7.197 0.220 -10.720 1.00 74.20 H new ATOM 566 N SER A 37 -11.671 -3.816 -13.220 1.00 51.03 N ATOM 567 CA SER A 37 -11.381 -4.773 -12.137 1.00 72.02 C ATOM 568 C SER A 37 -11.816 -6.216 -12.515 1.00 61.05 C ATOM 569 O SER A 37 -11.283 -7.194 -11.975 1.00 40.13 O ATOM 570 CB SER A 37 -12.072 -4.305 -10.834 1.00 4.35 C ATOM 571 OG SER A 37 -11.763 -5.150 -9.740 1.00 74.41 O ATOM 0 H SER A 37 -12.340 -3.093 -12.954 1.00 51.03 H new ATOM 0 HA SER A 37 -10.303 -4.800 -11.978 1.00 72.02 H new ATOM 0 HB2 SER A 37 -11.762 -3.286 -10.604 1.00 4.35 H new ATOM 0 HB3 SER A 37 -13.152 -4.284 -10.983 1.00 4.35 H new ATOM 0 HG SER A 37 -12.216 -4.822 -8.935 1.00 74.41 H new ATOM 669 N PHE A 44 -6.302 -13.452 -21.227 1.00 71.11 N ATOM 670 CA PHE A 44 -5.497 -13.237 -22.447 1.00 21.31 C ATOM 671 C PHE A 44 -4.044 -12.911 -22.059 1.00 40.23 C ATOM 672 O PHE A 44 -3.503 -11.848 -22.370 1.00 4.24 O ATOM 673 CB PHE A 44 -6.142 -12.122 -23.321 1.00 64.13 C ATOM 674 CG PHE A 44 -7.589 -12.426 -23.688 1.00 65.02 C ATOM 675 CD1 PHE A 44 -7.886 -13.415 -24.612 1.00 33.05 C ATOM 676 CD2 PHE A 44 -8.644 -11.755 -23.078 1.00 75.02 C ATOM 677 CE1 PHE A 44 -9.197 -13.723 -24.921 1.00 41.44 C ATOM 678 CE2 PHE A 44 -9.955 -12.066 -23.378 1.00 4.21 C ATOM 679 CZ PHE A 44 -10.231 -13.049 -24.304 1.00 1.12 C ATOM 0 HA PHE A 44 -5.480 -14.147 -23.047 1.00 21.31 H new ATOM 0 HB2 PHE A 44 -6.099 -11.175 -22.784 1.00 64.13 H new ATOM 0 HB3 PHE A 44 -5.558 -11.998 -24.233 1.00 64.13 H new ATOM 0 HD1 PHE A 44 -7.083 -13.951 -25.096 1.00 33.05 H new ATOM 0 HD2 PHE A 44 -8.434 -10.978 -22.358 1.00 75.02 H new ATOM 0 HE1 PHE A 44 -9.413 -14.493 -25.647 1.00 41.44 H new ATOM 0 HE2 PHE A 44 -10.762 -11.541 -22.889 1.00 4.21 H new ATOM 0 HZ PHE A 44 -11.255 -13.291 -24.546 1.00 1.12 H new ATOM 689 N HIS A 45 -3.427 -13.881 -21.358 1.00 42.33 N ATOM 690 CA HIS A 45 -2.038 -13.819 -20.885 1.00 73.00 C ATOM 691 C HIS A 45 -1.133 -14.394 -21.976 1.00 12.34 C ATOM 692 O HIS A 45 -1.400 -15.491 -22.479 1.00 5.53 O ATOM 693 CB HIS A 45 -1.897 -14.614 -19.547 1.00 33.05 C ATOM 694 CG HIS A 45 -0.480 -14.943 -19.149 1.00 42.23 C ATOM 695 ND1 HIS A 45 0.068 -16.197 -19.322 1.00 35.24 N ATOM 696 CD2 HIS A 45 0.503 -14.186 -18.606 1.00 64.12 C ATOM 697 CE1 HIS A 45 1.315 -16.196 -18.906 1.00 62.41 C ATOM 698 NE2 HIS A 45 1.604 -14.989 -18.464 1.00 21.43 N ATOM 0 H HIS A 45 -3.896 -14.750 -21.100 1.00 42.33 H new ATOM 0 HA HIS A 45 -1.745 -12.788 -20.686 1.00 73.00 H new ATOM 0 HB2 HIS A 45 -2.358 -14.035 -18.747 1.00 33.05 H new ATOM 0 HB3 HIS A 45 -2.460 -15.544 -19.633 1.00 33.05 H new ATOM 0 HD2 HIS A 45 0.432 -13.143 -18.335 1.00 64.12 H new ATOM 0 HE1 HIS A 45 1.988 -17.041 -18.924 1.00 62.41 H new ATOM 0 HE2 HIS A 45 2.503 -14.699 -18.078 1.00 21.43 H new ATOM 707 N CYS A 46 -0.070 -13.645 -22.322 1.00 63.42 N ATOM 708 CA CYS A 46 0.817 -13.956 -23.455 1.00 63.33 C ATOM 709 C CYS A 46 1.534 -15.312 -23.276 1.00 70.21 C ATOM 710 O CYS A 46 1.062 -16.317 -23.829 1.00 75.02 O ATOM 711 CB CYS A 46 1.819 -12.799 -23.644 1.00 2.52 C ATOM 712 SG CYS A 46 2.850 -12.921 -25.147 1.00 55.41 S ATOM 0 H CYS A 46 0.199 -12.800 -21.818 1.00 63.42 H new ATOM 0 HA CYS A 46 0.213 -14.055 -24.357 1.00 63.33 H new ATOM 0 HB2 CYS A 46 1.267 -11.860 -23.674 1.00 2.52 H new ATOM 0 HB3 CYS A 46 2.473 -12.757 -22.773 1.00 2.52 H new ATOM 0 HG CYS A 46 4.105 -12.824 -24.821 1.00 55.41 H new ATOM 717 N ASN A 47 2.637 -15.337 -22.474 1.00 60.23 N ATOM 718 CA ASN A 47 3.403 -16.576 -22.196 1.00 71.40 C ATOM 719 C ASN A 47 4.541 -16.307 -21.181 1.00 13.24 C ATOM 720 O ASN A 47 4.440 -16.692 -20.012 1.00 53.33 O ATOM 721 CB ASN A 47 3.983 -17.214 -23.519 1.00 71.15 C ATOM 722 CG ASN A 47 4.561 -18.638 -23.345 1.00 13.11 C ATOM 723 OD1 ASN A 47 5.121 -18.997 -22.311 1.00 41.10 O ATOM 724 ND2 ASN A 47 4.396 -19.477 -24.356 1.00 34.14 N ATOM 0 H ASN A 47 3.011 -14.509 -22.011 1.00 60.23 H new ATOM 0 HA ASN A 47 2.709 -17.293 -21.758 1.00 71.40 H new ATOM 0 HB2 ASN A 47 3.193 -17.246 -24.269 1.00 71.15 H new ATOM 0 HB3 ASN A 47 4.766 -16.563 -23.908 1.00 71.15 H new ATOM 0 HD21 ASN A 47 4.735 -20.436 -24.283 1.00 34.14 H new ATOM 0 HD22 ASN A 47 3.929 -19.164 -25.207 1.00 34.14 H new ATOM 731 N GLN A 48 5.602 -15.617 -21.639 1.00 73.24 N ATOM 732 CA GLN A 48 6.899 -15.526 -20.914 1.00 63.15 C ATOM 733 C GLN A 48 7.436 -14.079 -20.837 1.00 65.32 C ATOM 734 O GLN A 48 8.487 -13.837 -20.227 1.00 35.33 O ATOM 735 CB GLN A 48 7.921 -16.463 -21.617 1.00 32.13 C ATOM 736 CG GLN A 48 8.098 -16.198 -23.126 1.00 13.01 C ATOM 737 CD GLN A 48 9.103 -17.142 -23.784 1.00 40.21 C ATOM 738 OE1 GLN A 48 10.297 -16.852 -23.861 1.00 30.02 O ATOM 739 NE2 GLN A 48 8.633 -18.284 -24.260 1.00 75.44 N ATOM 0 H GLN A 48 5.592 -15.104 -22.521 1.00 73.24 H new ATOM 0 HA GLN A 48 6.744 -15.842 -19.882 1.00 63.15 H new ATOM 0 HB2 GLN A 48 8.889 -16.358 -21.126 1.00 32.13 H new ATOM 0 HB3 GLN A 48 7.604 -17.496 -21.477 1.00 32.13 H new ATOM 0 HG2 GLN A 48 7.133 -16.300 -23.623 1.00 13.01 H new ATOM 0 HG3 GLN A 48 8.425 -15.169 -23.273 1.00 13.01 H new ATOM 0 HE21 GLN A 48 7.639 -18.498 -24.182 1.00 75.44 H new ATOM 0 HE22 GLN A 48 9.265 -18.950 -24.704 1.00 75.44 H new ATOM 748 N CYS A 49 6.695 -13.126 -21.438 1.00 62.52 N ATOM 749 CA CYS A 49 7.088 -11.702 -21.502 1.00 2.21 C ATOM 750 C CYS A 49 6.540 -10.895 -20.297 1.00 12.25 C ATOM 751 O CYS A 49 6.829 -9.700 -20.166 1.00 22.44 O ATOM 752 CB CYS A 49 6.569 -11.116 -22.820 1.00 72.04 C ATOM 753 SG CYS A 49 4.785 -11.414 -23.068 1.00 33.22 S ATOM 0 H CYS A 49 5.804 -13.322 -21.894 1.00 62.52 H new ATOM 0 HA CYS A 49 8.175 -11.634 -21.457 1.00 2.21 H new ATOM 0 HB2 CYS A 49 6.760 -10.043 -22.836 1.00 72.04 H new ATOM 0 HB3 CYS A 49 7.125 -11.551 -23.650 1.00 72.04 H new ATOM 0 HG CYS A 49 4.349 -10.660 -24.033 1.00 33.22 H new ATOM 758 N GLY A 50 5.728 -11.549 -19.452 1.00 43.53 N ATOM 759 CA GLY A 50 5.132 -10.906 -18.270 1.00 1.42 C ATOM 760 C GLY A 50 3.821 -10.189 -18.575 1.00 11.03 C ATOM 761 O GLY A 50 3.155 -9.693 -17.657 1.00 31.54 O ATOM 0 H GLY A 50 5.468 -12.529 -19.566 1.00 43.53 H new ATOM 0 HA2 GLY A 50 4.956 -11.661 -17.503 1.00 1.42 H new ATOM 0 HA3 GLY A 50 5.843 -10.190 -17.856 1.00 1.42 H new ATOM 765 N ALA A 51 3.449 -10.149 -19.861 1.00 24.31 N ATOM 766 CA ALA A 51 2.243 -9.454 -20.325 1.00 45.33 C ATOM 767 C ALA A 51 0.990 -10.325 -20.147 1.00 22.15 C ATOM 768 O ALA A 51 1.005 -11.528 -20.451 1.00 52.14 O ATOM 769 CB ALA A 51 2.404 -9.036 -21.786 1.00 41.14 C ATOM 0 H ALA A 51 3.977 -10.598 -20.609 1.00 24.31 H new ATOM 0 HA ALA A 51 2.113 -8.560 -19.715 1.00 45.33 H new ATOM 0 HB1 ALA A 51 1.503 -8.521 -22.119 1.00 41.14 H new ATOM 0 HB2 ALA A 51 3.260 -8.367 -21.881 1.00 41.14 H new ATOM 0 HB3 ALA A 51 2.565 -9.921 -22.402 1.00 41.14 H new ATOM 775 N SER A 52 -0.092 -9.690 -19.678 1.00 23.35 N ATOM 776 CA SER A 52 -1.370 -10.348 -19.387 1.00 51.32 C ATOM 777 C SER A 52 -2.503 -9.332 -19.602 1.00 32.11 C ATOM 778 O SER A 52 -2.452 -8.229 -19.048 1.00 1.25 O ATOM 779 CB SER A 52 -1.358 -10.879 -17.934 1.00 12.10 C ATOM 780 OG SER A 52 -2.536 -11.589 -17.641 1.00 44.22 O ATOM 0 H SER A 52 -0.103 -8.688 -19.487 1.00 23.35 H new ATOM 0 HA SER A 52 -1.527 -11.197 -20.052 1.00 51.32 H new ATOM 0 HB2 SER A 52 -0.494 -11.527 -17.788 1.00 12.10 H new ATOM 0 HB3 SER A 52 -1.251 -10.045 -17.240 1.00 12.10 H new ATOM 0 HG SER A 52 -2.501 -11.914 -16.717 1.00 44.22 H new ATOM 786 N PHE A 53 -3.530 -9.700 -20.398 1.00 0.13 N ATOM 787 CA PHE A 53 -4.563 -8.750 -20.869 1.00 40.45 C ATOM 788 C PHE A 53 -5.980 -9.291 -20.595 1.00 71.54 C ATOM 789 O PHE A 53 -6.175 -10.499 -20.454 1.00 45.20 O ATOM 790 CB PHE A 53 -4.384 -8.480 -22.393 1.00 72.11 C ATOM 791 CG PHE A 53 -2.974 -8.032 -22.790 1.00 52.40 C ATOM 792 CD1 PHE A 53 -2.523 -6.743 -22.506 1.00 1.02 C ATOM 793 CD2 PHE A 53 -2.098 -8.906 -23.442 1.00 50.31 C ATOM 794 CE1 PHE A 53 -1.252 -6.345 -22.860 1.00 11.45 C ATOM 795 CE2 PHE A 53 -0.827 -8.503 -23.794 1.00 5.15 C ATOM 796 CZ PHE A 53 -0.406 -7.223 -23.505 1.00 14.51 C ATOM 0 H PHE A 53 -3.667 -10.655 -20.730 1.00 0.13 H new ATOM 0 HA PHE A 53 -4.441 -7.816 -20.320 1.00 40.45 H new ATOM 0 HB2 PHE A 53 -4.633 -9.387 -22.943 1.00 72.11 H new ATOM 0 HB3 PHE A 53 -5.096 -7.715 -22.701 1.00 72.11 H new ATOM 0 HD1 PHE A 53 -3.178 -6.048 -22.002 1.00 1.02 H new ATOM 0 HD2 PHE A 53 -2.421 -9.910 -23.673 1.00 50.31 H new ATOM 0 HE1 PHE A 53 -0.918 -5.344 -22.632 1.00 11.45 H new ATOM 0 HE2 PHE A 53 -0.162 -9.190 -24.296 1.00 5.15 H new ATOM 0 HZ PHE A 53 0.588 -6.907 -23.784 1.00 14.51 H new ATOM 806 N THR A 54 -6.953 -8.375 -20.520 1.00 53.14 N ATOM 807 CA THR A 54 -8.390 -8.712 -20.419 1.00 71.10 C ATOM 808 C THR A 54 -9.069 -8.549 -21.806 1.00 52.50 C ATOM 809 O THR A 54 -10.240 -8.893 -21.982 1.00 33.12 O ATOM 810 CB THR A 54 -9.094 -7.820 -19.330 1.00 44.23 C ATOM 811 OG1 THR A 54 -10.463 -8.230 -19.147 1.00 64.31 O ATOM 812 CG2 THR A 54 -9.050 -6.319 -19.683 1.00 2.05 C ATOM 0 H THR A 54 -6.771 -7.371 -20.527 1.00 53.14 H new ATOM 0 HA THR A 54 -8.490 -9.752 -20.107 1.00 71.10 H new ATOM 0 HB THR A 54 -8.540 -7.962 -18.402 1.00 44.23 H new ATOM 0 HG1 THR A 54 -10.774 -8.698 -19.950 1.00 64.31 H new ATOM 0 HG21 THR A 54 -9.549 -5.747 -18.901 1.00 2.05 H new ATOM 0 HG22 THR A 54 -8.013 -5.995 -19.765 1.00 2.05 H new ATOM 0 HG23 THR A 54 -9.558 -6.154 -20.633 1.00 2.05 H new ATOM 820 N GLN A 55 -8.301 -8.041 -22.796 1.00 43.02 N ATOM 821 CA GLN A 55 -8.776 -7.824 -24.176 1.00 23.05 C ATOM 822 C GLN A 55 -7.930 -8.610 -25.181 1.00 70.53 C ATOM 823 O GLN A 55 -6.705 -8.705 -25.022 1.00 44.11 O ATOM 824 CB GLN A 55 -8.724 -6.310 -24.539 1.00 61.34 C ATOM 825 CG GLN A 55 -9.602 -5.393 -23.652 1.00 75.24 C ATOM 826 CD GLN A 55 -11.103 -5.705 -23.698 1.00 22.22 C ATOM 827 OE1 GLN A 55 -11.811 -5.532 -22.708 1.00 52.10 O ATOM 828 NE2 GLN A 55 -11.616 -6.115 -24.850 1.00 33.01 N ATOM 0 H GLN A 55 -7.328 -7.769 -22.656 1.00 43.02 H new ATOM 0 HA GLN A 55 -9.806 -8.177 -24.228 1.00 23.05 H new ATOM 0 HB2 GLN A 55 -7.690 -5.972 -24.473 1.00 61.34 H new ATOM 0 HB3 GLN A 55 -9.033 -6.190 -25.577 1.00 61.34 H new ATOM 0 HG2 GLN A 55 -9.260 -5.472 -22.620 1.00 75.24 H new ATOM 0 HG3 GLN A 55 -9.450 -4.359 -23.960 1.00 75.24 H new ATOM 0 HE21 GLN A 55 -11.009 -6.252 -25.658 1.00 33.01 H new ATOM 0 HE22 GLN A 55 -12.617 -6.294 -24.928 1.00 33.01 H new ATOM 837 N LYS A 56 -8.592 -9.162 -26.217 1.00 52.41 N ATOM 838 CA LYS A 56 -7.902 -9.721 -27.390 1.00 5.45 C ATOM 839 C LYS A 56 -7.190 -8.615 -28.156 1.00 32.14 C ATOM 840 O LYS A 56 -6.117 -8.850 -28.664 1.00 31.15 O ATOM 841 CB LYS A 56 -8.864 -10.466 -28.352 1.00 30.22 C ATOM 842 CG LYS A 56 -9.429 -11.794 -27.817 1.00 70.42 C ATOM 843 CD LYS A 56 -10.314 -12.523 -28.857 1.00 31.22 C ATOM 844 CE LYS A 56 -10.935 -13.818 -28.314 1.00 31.25 C ATOM 845 NZ LYS A 56 -11.857 -14.449 -29.297 1.00 64.44 N ATOM 0 H LYS A 56 -9.609 -9.231 -26.262 1.00 52.41 H new ATOM 0 HA LYS A 56 -7.182 -10.447 -27.012 1.00 5.45 H new ATOM 0 HB2 LYS A 56 -9.697 -9.805 -28.590 1.00 30.22 H new ATOM 0 HB3 LYS A 56 -8.337 -10.664 -29.285 1.00 30.22 H new ATOM 0 HG2 LYS A 56 -8.605 -12.445 -27.526 1.00 70.42 H new ATOM 0 HG3 LYS A 56 -10.015 -11.600 -26.918 1.00 70.42 H new ATOM 0 HD2 LYS A 56 -11.110 -11.853 -29.182 1.00 31.22 H new ATOM 0 HD3 LYS A 56 -9.714 -12.755 -29.737 1.00 31.22 H new ATOM 0 HE2 LYS A 56 -10.142 -14.521 -28.058 1.00 31.25 H new ATOM 0 HE3 LYS A 56 -11.479 -13.602 -27.394 1.00 31.25 H new ATOM 0 HZ1 LYS A 56 -12.254 -15.320 -28.891 1.00 64.44 H new ATOM 0 HZ2 LYS A 56 -12.628 -13.789 -29.523 1.00 64.44 H new ATOM 0 HZ3 LYS A 56 -11.333 -14.680 -30.166 1.00 64.44 H new ATOM 859 N GLY A 57 -7.805 -7.415 -28.217 1.00 52.44 N ATOM 860 CA GLY A 57 -7.244 -6.271 -28.942 1.00 33.32 C ATOM 861 C GLY A 57 -5.790 -5.988 -28.576 1.00 3.51 C ATOM 862 O GLY A 57 -4.931 -5.899 -29.451 1.00 25.33 O ATOM 0 H GLY A 57 -8.699 -7.219 -27.766 1.00 52.44 H new ATOM 0 HA2 GLY A 57 -7.313 -6.458 -30.014 1.00 33.32 H new ATOM 0 HA3 GLY A 57 -7.844 -5.386 -28.733 1.00 33.32 H new ATOM 866 N ASN A 58 -5.524 -5.922 -27.258 1.00 50.12 N ATOM 867 CA ASN A 58 -4.175 -5.679 -26.717 1.00 31.14 C ATOM 868 C ASN A 58 -3.254 -6.900 -26.941 1.00 54.35 C ATOM 869 O ASN A 58 -2.080 -6.733 -27.284 1.00 64.44 O ATOM 870 CB ASN A 58 -4.252 -5.335 -25.208 1.00 44.11 C ATOM 871 CG ASN A 58 -5.063 -4.068 -24.916 1.00 5.22 C ATOM 872 OD1 ASN A 58 -6.264 -4.132 -24.684 1.00 14.31 O ATOM 873 ND2 ASN A 58 -4.420 -2.911 -24.946 1.00 31.21 N ATOM 0 H ASN A 58 -6.239 -6.036 -26.539 1.00 50.12 H new ATOM 0 HA ASN A 58 -3.748 -4.831 -27.252 1.00 31.14 H new ATOM 0 HB2 ASN A 58 -4.697 -6.174 -24.673 1.00 44.11 H new ATOM 0 HB3 ASN A 58 -3.242 -5.209 -24.819 1.00 44.11 H new ATOM 0 HD21 ASN A 58 -4.925 -2.042 -24.773 1.00 31.21 H new ATOM 0 HD22 ASN A 58 -3.419 -2.889 -25.142 1.00 31.21 H new ATOM 880 N LEU A 59 -3.814 -8.120 -26.752 1.00 74.03 N ATOM 881 CA LEU A 59 -3.075 -9.392 -26.928 1.00 40.42 C ATOM 882 C LEU A 59 -2.568 -9.542 -28.378 1.00 34.23 C ATOM 883 O LEU A 59 -1.417 -9.915 -28.605 1.00 40.21 O ATOM 884 CB LEU A 59 -3.975 -10.603 -26.558 1.00 2.53 C ATOM 885 CG LEU A 59 -3.301 -12.017 -26.644 1.00 15.45 C ATOM 886 CD1 LEU A 59 -2.158 -12.172 -25.615 1.00 73.31 C ATOM 887 CD2 LEU A 59 -4.345 -13.142 -26.504 1.00 22.44 C ATOM 0 H LEU A 59 -4.787 -8.248 -26.474 1.00 74.03 H new ATOM 0 HA LEU A 59 -2.214 -9.371 -26.259 1.00 40.42 H new ATOM 0 HB2 LEU A 59 -4.342 -10.459 -25.542 1.00 2.53 H new ATOM 0 HB3 LEU A 59 -4.845 -10.597 -27.215 1.00 2.53 H new ATOM 0 HG LEU A 59 -2.853 -12.104 -27.634 1.00 15.45 H new ATOM 0 HD11 LEU A 59 -1.718 -13.165 -25.707 1.00 73.31 H new ATOM 0 HD12 LEU A 59 -1.394 -11.417 -25.803 1.00 73.31 H new ATOM 0 HD13 LEU A 59 -2.555 -12.043 -24.608 1.00 73.31 H new ATOM 0 HD21 LEU A 59 -3.848 -14.110 -26.568 1.00 22.44 H new ATOM 0 HD22 LEU A 59 -4.847 -13.055 -25.540 1.00 22.44 H new ATOM 0 HD23 LEU A 59 -5.080 -13.058 -27.305 1.00 22.44 H new ATOM 899 N LEU A 60 -3.439 -9.192 -29.343 1.00 53.21 N ATOM 900 CA LEU A 60 -3.207 -9.403 -30.777 1.00 13.35 C ATOM 901 C LEU A 60 -2.115 -8.455 -31.307 1.00 20.41 C ATOM 902 O LEU A 60 -1.426 -8.794 -32.267 1.00 62.45 O ATOM 903 CB LEU A 60 -4.527 -9.232 -31.583 1.00 42.22 C ATOM 904 CG LEU A 60 -5.639 -10.307 -31.338 1.00 54.15 C ATOM 905 CD1 LEU A 60 -6.903 -10.010 -32.176 1.00 5.13 C ATOM 906 CD2 LEU A 60 -5.121 -11.735 -31.601 1.00 1.11 C ATOM 0 H LEU A 60 -4.335 -8.749 -29.141 1.00 53.21 H new ATOM 0 HA LEU A 60 -2.857 -10.426 -30.912 1.00 13.35 H new ATOM 0 HB2 LEU A 60 -4.943 -8.252 -31.352 1.00 42.22 H new ATOM 0 HB3 LEU A 60 -4.281 -9.232 -32.645 1.00 42.22 H new ATOM 0 HG LEU A 60 -5.915 -10.249 -30.285 1.00 54.15 H new ATOM 0 HD11 LEU A 60 -7.655 -10.775 -31.983 1.00 5.13 H new ATOM 0 HD12 LEU A 60 -7.300 -9.033 -31.902 1.00 5.13 H new ATOM 0 HD13 LEU A 60 -6.646 -10.013 -33.235 1.00 5.13 H new ATOM 0 HD21 LEU A 60 -5.922 -12.452 -31.420 1.00 1.11 H new ATOM 0 HD22 LEU A 60 -4.788 -11.816 -32.636 1.00 1.11 H new ATOM 0 HD23 LEU A 60 -4.286 -11.948 -30.933 1.00 1.11 H new ATOM 918 N ARG A 61 -1.983 -7.270 -30.683 1.00 22.22 N ATOM 919 CA ARG A 61 -0.922 -6.304 -31.028 1.00 14.04 C ATOM 920 C ARG A 61 0.434 -6.795 -30.490 1.00 1.31 C ATOM 921 O ARG A 61 1.460 -6.712 -31.173 1.00 14.52 O ATOM 922 CB ARG A 61 -1.226 -4.895 -30.439 1.00 53.32 C ATOM 923 CG ARG A 61 -2.584 -4.293 -30.854 1.00 63.45 C ATOM 924 CD ARG A 61 -2.863 -4.411 -32.362 1.00 15.33 C ATOM 925 NE ARG A 61 -4.069 -3.671 -32.758 1.00 0.05 N ATOM 926 CZ ARG A 61 -5.007 -4.105 -33.605 1.00 30.31 C ATOM 927 NH1 ARG A 61 -4.923 -5.305 -34.175 1.00 1.14 N ATOM 928 NH2 ARG A 61 -6.020 -3.319 -33.906 1.00 21.22 N ATOM 0 H ARG A 61 -2.601 -6.957 -29.934 1.00 22.22 H new ATOM 0 HA ARG A 61 -0.884 -6.226 -32.115 1.00 14.04 H new ATOM 0 HB2 ARG A 61 -1.191 -4.957 -29.351 1.00 53.32 H new ATOM 0 HB3 ARG A 61 -0.434 -4.211 -30.745 1.00 53.32 H new ATOM 0 HG2 ARG A 61 -3.380 -4.794 -30.303 1.00 63.45 H new ATOM 0 HG3 ARG A 61 -2.611 -3.242 -30.567 1.00 63.45 H new ATOM 0 HD2 ARG A 61 -2.006 -4.033 -32.920 1.00 15.33 H new ATOM 0 HD3 ARG A 61 -2.979 -5.462 -32.628 1.00 15.33 H new ATOM 0 HE ARG A 61 -4.202 -2.745 -32.351 1.00 0.05 H new ATOM 0 HH11 ARG A 61 -4.131 -5.914 -33.968 1.00 1.14 H new ATOM 0 HH12 ARG A 61 -5.651 -5.616 -34.819 1.00 1.14 H new ATOM 0 HH21 ARG A 61 -6.083 -2.388 -33.494 1.00 21.22 H new ATOM 0 HH22 ARG A 61 -6.741 -3.641 -34.552 1.00 21.22 H new ATOM 942 N HIS A 62 0.379 -7.327 -29.266 1.00 42.30 N ATOM 943 CA HIS A 62 1.547 -7.738 -28.485 1.00 31.40 C ATOM 944 C HIS A 62 2.296 -8.928 -29.134 1.00 1.42 C ATOM 945 O HIS A 62 3.522 -8.904 -29.270 1.00 34.02 O ATOM 946 CB HIS A 62 1.061 -8.093 -27.061 1.00 41.21 C ATOM 947 CG HIS A 62 2.120 -8.650 -26.169 1.00 71.03 C ATOM 948 ND1 HIS A 62 3.084 -7.894 -25.554 1.00 50.44 N ATOM 949 CD2 HIS A 62 2.366 -9.929 -25.826 1.00 32.01 C ATOM 950 CE1 HIS A 62 3.874 -8.714 -24.881 1.00 72.53 C ATOM 951 NE2 HIS A 62 3.478 -9.967 -25.010 1.00 71.05 N ATOM 0 H HIS A 62 -0.503 -7.488 -28.779 1.00 42.30 H new ATOM 0 HA HIS A 62 2.265 -6.919 -28.449 1.00 31.40 H new ATOM 0 HB2 HIS A 62 0.647 -7.197 -26.598 1.00 41.21 H new ATOM 0 HB3 HIS A 62 0.250 -8.817 -27.137 1.00 41.21 H new ATOM 0 HD1 HIS A 62 3.176 -6.879 -25.606 1.00 50.44 H new ATOM 0 HD2 HIS A 62 1.787 -10.785 -26.139 1.00 32.01 H new ATOM 0 HE1 HIS A 62 4.730 -8.400 -24.302 1.00 72.53 H new ATOM 959 N ILE A 63 1.526 -9.961 -29.516 1.00 3.00 N ATOM 960 CA ILE A 63 2.065 -11.232 -30.050 1.00 71.50 C ATOM 961 C ILE A 63 2.854 -11.037 -31.365 1.00 14.54 C ATOM 962 O ILE A 63 3.770 -11.817 -31.659 1.00 44.14 O ATOM 963 CB ILE A 63 0.920 -12.290 -30.249 1.00 41.14 C ATOM 964 CG1 ILE A 63 -0.175 -11.754 -31.233 1.00 24.24 C ATOM 965 CG2 ILE A 63 0.309 -12.688 -28.883 1.00 13.51 C ATOM 966 CD1 ILE A 63 -1.376 -12.672 -31.427 1.00 2.31 C ATOM 0 H ILE A 63 0.507 -9.942 -29.464 1.00 3.00 H new ATOM 0 HA ILE A 63 2.768 -11.608 -29.306 1.00 71.50 H new ATOM 0 HB ILE A 63 1.351 -13.185 -30.698 1.00 41.14 H new ATOM 0 HG12 ILE A 63 -0.529 -10.790 -30.867 1.00 24.24 H new ATOM 0 HG13 ILE A 63 0.287 -11.576 -32.204 1.00 24.24 H new ATOM 0 HG21 ILE A 63 -0.482 -13.421 -29.038 1.00 13.51 H new ATOM 0 HG22 ILE A 63 1.084 -13.119 -28.250 1.00 13.51 H new ATOM 0 HG23 ILE A 63 -0.105 -11.804 -28.398 1.00 13.51 H new ATOM 0 HD11 ILE A 63 -2.076 -12.213 -32.125 1.00 2.31 H new ATOM 0 HD12 ILE A 63 -1.041 -13.629 -31.826 1.00 2.31 H new ATOM 0 HD13 ILE A 63 -1.871 -12.831 -30.469 1.00 2.31 H new ATOM 978 N LYS A 64 2.500 -9.985 -32.127 1.00 61.31 N ATOM 979 CA LYS A 64 3.151 -9.641 -33.402 1.00 61.01 C ATOM 980 C LYS A 64 4.646 -9.326 -33.209 1.00 31.44 C ATOM 981 O LYS A 64 5.485 -9.719 -34.035 1.00 73.12 O ATOM 982 CB LYS A 64 2.439 -8.429 -34.049 1.00 3.25 C ATOM 983 CG LYS A 64 0.953 -8.665 -34.361 1.00 35.32 C ATOM 984 CD LYS A 64 0.329 -7.515 -35.182 1.00 41.22 C ATOM 985 CE LYS A 64 0.861 -7.447 -36.627 1.00 35.12 C ATOM 986 NZ LYS A 64 0.515 -8.666 -37.413 1.00 42.10 N ATOM 0 H LYS A 64 1.748 -9.346 -31.871 1.00 61.31 H new ATOM 0 HA LYS A 64 3.072 -10.507 -34.060 1.00 61.01 H new ATOM 0 HB2 LYS A 64 2.527 -7.571 -33.382 1.00 3.25 H new ATOM 0 HB3 LYS A 64 2.956 -8.169 -34.973 1.00 3.25 H new ATOM 0 HG2 LYS A 64 0.845 -9.600 -34.911 1.00 35.32 H new ATOM 0 HG3 LYS A 64 0.403 -8.780 -33.427 1.00 35.32 H new ATOM 0 HD2 LYS A 64 -0.754 -7.639 -35.205 1.00 41.22 H new ATOM 0 HD3 LYS A 64 0.531 -6.568 -34.682 1.00 41.22 H new ATOM 0 HE2 LYS A 64 0.449 -6.568 -37.123 1.00 35.12 H new ATOM 0 HE3 LYS A 64 1.944 -7.324 -36.608 1.00 35.12 H new ATOM 0 HZ1 LYS A 64 0.741 -8.508 -38.416 1.00 42.10 H new ATOM 0 HZ2 LYS A 64 1.063 -9.475 -37.058 1.00 42.10 H new ATOM 0 HZ3 LYS A 64 -0.501 -8.866 -37.314 1.00 42.10 H new ATOM 1000 N LEU A 65 4.960 -8.642 -32.099 1.00 22.25 N ATOM 1001 CA LEU A 65 6.337 -8.239 -31.752 1.00 61.53 C ATOM 1002 C LEU A 65 7.228 -9.474 -31.474 1.00 33.51 C ATOM 1003 O LEU A 65 8.439 -9.456 -31.742 1.00 21.10 O ATOM 1004 CB LEU A 65 6.330 -7.260 -30.550 1.00 52.11 C ATOM 1005 CG LEU A 65 5.941 -5.775 -30.879 1.00 51.32 C ATOM 1006 CD1 LEU A 65 4.559 -5.655 -31.555 1.00 70.03 C ATOM 1007 CD2 LEU A 65 6.017 -4.909 -29.613 1.00 41.34 C ATOM 0 H LEU A 65 4.265 -8.350 -31.412 1.00 22.25 H new ATOM 0 HA LEU A 65 6.767 -7.717 -32.607 1.00 61.53 H new ATOM 0 HB2 LEU A 65 5.636 -7.640 -29.801 1.00 52.11 H new ATOM 0 HB3 LEU A 65 7.321 -7.264 -30.097 1.00 52.11 H new ATOM 0 HG LEU A 65 6.668 -5.406 -31.603 1.00 51.32 H new ATOM 0 HD11 LEU A 65 4.344 -4.606 -31.759 1.00 70.03 H new ATOM 0 HD12 LEU A 65 4.562 -6.213 -32.491 1.00 70.03 H new ATOM 0 HD13 LEU A 65 3.794 -6.061 -30.893 1.00 70.03 H new ATOM 0 HD21 LEU A 65 5.745 -3.882 -29.858 1.00 41.34 H new ATOM 0 HD22 LEU A 65 5.328 -5.299 -28.864 1.00 41.34 H new ATOM 0 HD23 LEU A 65 7.033 -4.931 -29.218 1.00 41.34 H new ATOM 1019 N HIS A 66 6.594 -10.562 -30.990 1.00 50.14 N ATOM 1020 CA HIS A 66 7.259 -11.852 -30.719 1.00 51.12 C ATOM 1021 C HIS A 66 7.478 -12.626 -32.034 1.00 33.25 C ATOM 1022 O HIS A 66 8.434 -13.397 -32.163 1.00 71.23 O ATOM 1023 CB HIS A 66 6.403 -12.728 -29.753 1.00 1.33 C ATOM 1024 CG HIS A 66 6.137 -12.113 -28.413 1.00 53.05 C ATOM 1025 ND1 HIS A 66 7.053 -11.371 -27.715 1.00 2.43 N ATOM 1026 CD2 HIS A 66 5.043 -12.200 -27.622 1.00 71.43 C ATOM 1027 CE1 HIS A 66 6.515 -11.017 -26.548 1.00 14.10 C ATOM 1028 NE2 HIS A 66 5.282 -11.501 -26.440 1.00 74.25 N ATOM 0 H HIS A 66 5.597 -10.569 -30.775 1.00 50.14 H new ATOM 0 HA HIS A 66 8.220 -11.639 -30.251 1.00 51.12 H new ATOM 0 HB2 HIS A 66 5.449 -12.946 -30.233 1.00 1.33 H new ATOM 0 HB3 HIS A 66 6.910 -13.681 -29.605 1.00 1.33 H new ATOM 0 HD2 HIS A 66 4.132 -12.726 -27.867 1.00 71.43 H new ATOM 0 HE1 HIS A 66 7.011 -10.421 -25.796 1.00 14.10 H new ATOM 0 HE2 HIS A 66 4.642 -11.385 -25.654 1.00 74.25 H new