USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 322 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 Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 110:sc=-0.00356 USER MOD Single : A 47 GLN : amide:sc= -1.84 K(o=-1.8,f=-3!) USER MOD Single : A 48 CYS SG : rot 180:sc= -5.33! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 159:sc= -0.169 (180deg=-0.705) USER MOD Single : A 53 GLN : amide:sc= -2.23 K(o=-2.2,f=-0.059) USER MOD Single : A 54 THR OG1 : rot 33:sc= 1.25 USER MOD Single : A 57 CYS SG : rot 19:sc= 0.0241 USER MOD Single : A 58 THR OG1 : rot -34:sc= 0.447 USER MOD Single : A 59 THR OG1 : rot -1:sc= 0.392 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 171:sc=-0.00462 (180deg=-0.104) USER MOD Single : A 64 CYS SG : rot 71:sc= 0.137 USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=-0.0017) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 HIS : no HD1:sc= -0.323 X(o=-0.32,f=-0.55) USER MOD Single : A 74 LYS NZ :NH3+ 133:sc= 0.888 (180deg=-2.04) USER MOD Single : A 80 CYS SG : rot 180:sc= 0.0606 USER MOD Single : A 83 HIS : no HD1:sc= 0 X(o=0,f=-0.0041) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -1.814 3.258 4.230 1.00 5.27 N ATOM 639 CA MET A 44 -2.669 2.090 4.114 1.00 5.14 C ATOM 640 C MET A 44 -4.120 2.422 4.458 1.00 4.41 C ATOM 641 O MET A 44 -4.588 2.182 5.569 1.00 4.57 O ATOM 642 CB MET A 44 -2.142 0.864 4.895 1.00 5.83 C ATOM 643 CG MET A 44 -0.856 0.223 4.334 1.00 6.40 C ATOM 644 SD MET A 44 0.579 1.326 4.311 1.00 6.97 S ATOM 645 CE MET A 44 1.830 0.255 3.616 1.00 7.62 C ATOM 0 HA MET A 44 -2.643 1.794 3.065 1.00 5.14 H new ATOM 0 HB2 MET A 44 -1.958 1.164 5.927 1.00 5.83 H new ATOM 0 HB3 MET A 44 -2.925 0.106 4.918 1.00 5.83 H new ATOM 0 HG2 MET A 44 -0.613 -0.657 4.930 1.00 6.40 H new ATOM 0 HG3 MET A 44 -1.050 -0.123 3.319 1.00 6.40 H new ATOM 0 HE1 MET A 44 2.772 0.798 3.541 1.00 7.62 H new ATOM 0 HE2 MET A 44 1.963 -0.615 4.259 1.00 7.62 H new ATOM 0 HE3 MET A 44 1.519 -0.072 2.624 1.00 7.62 H new ATOM 655 N SER A 45 -4.790 3.043 3.500 1.00 3.91 N ATOM 656 CA SER A 45 -6.175 3.452 3.628 1.00 3.31 C ATOM 657 C SER A 45 -7.119 2.254 3.857 1.00 3.15 C ATOM 658 O SER A 45 -7.638 2.050 4.963 1.00 3.30 O ATOM 659 CB SER A 45 -6.576 4.194 2.353 1.00 3.27 C ATOM 660 OG SER A 45 -5.784 5.358 2.163 1.00 3.82 O ATOM 0 H SER A 45 -4.377 3.280 2.598 1.00 3.91 H new ATOM 0 HA SER A 45 -6.266 4.099 4.501 1.00 3.31 H new ATOM 0 HB2 SER A 45 -6.465 3.532 1.494 1.00 3.27 H new ATOM 0 HB3 SER A 45 -7.628 4.472 2.407 1.00 3.27 H new ATOM 0 HG SER A 45 -5.182 5.223 1.402 1.00 3.82 H new ATOM 666 N ILE A 46 -7.330 1.478 2.819 1.00 3.06 N ATOM 667 CA ILE A 46 -8.214 0.327 2.868 1.00 2.90 C ATOM 668 C ILE A 46 -7.469 -0.856 2.312 1.00 3.39 C ATOM 669 O ILE A 46 -6.876 -0.747 1.262 1.00 3.76 O ATOM 670 CB ILE A 46 -9.483 0.568 1.990 1.00 2.48 C ATOM 671 CG1 ILE A 46 -10.284 1.784 2.500 1.00 2.40 C ATOM 672 CG2 ILE A 46 -10.363 -0.689 1.934 1.00 2.38 C ATOM 673 CD1 ILE A 46 -11.505 2.136 1.664 1.00 2.53 C ATOM 0 H ILE A 46 -6.892 1.625 1.909 1.00 3.06 H new ATOM 0 HA ILE A 46 -8.525 0.156 3.899 1.00 2.90 H new ATOM 0 HB ILE A 46 -9.151 0.787 0.975 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -10.605 1.587 3.523 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -9.622 2.649 2.534 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -11.239 -0.493 1.316 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -9.793 -1.513 1.504 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -10.682 -0.955 2.942 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -12.005 3.002 2.097 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -11.194 2.368 0.646 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -12.192 1.290 1.649 1.00 2.53 H new ATOM 685 N GLN A 47 -7.461 -1.946 3.010 1.00 3.62 N ATOM 686 CA GLN A 47 -6.801 -3.133 2.528 1.00 4.26 C ATOM 687 C GLN A 47 -7.830 -4.038 1.901 1.00 4.05 C ATOM 688 O GLN A 47 -8.881 -4.292 2.485 1.00 3.59 O ATOM 689 CB GLN A 47 -6.079 -3.854 3.671 1.00 4.89 C ATOM 690 CG GLN A 47 -5.345 -5.145 3.280 1.00 5.73 C ATOM 691 CD GLN A 47 -4.726 -5.802 4.493 1.00 6.34 C ATOM 692 OE1 GLN A 47 -3.603 -5.513 4.857 1.00 6.66 O ATOM 693 NE2 GLN A 47 -5.452 -6.691 5.120 1.00 6.79 N ATOM 0 H GLN A 47 -7.905 -2.046 3.923 1.00 3.62 H new ATOM 0 HA GLN A 47 -6.053 -2.856 1.785 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -5.358 -3.166 4.113 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -6.808 -4.092 4.445 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -6.042 -5.835 2.804 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -4.569 -4.920 2.548 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -6.391 -6.909 4.787 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -5.079 -7.166 5.942 1.00 6.79 H new ATOM 702 N CYS A 48 -7.539 -4.487 0.715 1.00 4.51 N ATOM 703 CA CYS A 48 -8.396 -5.368 0.001 1.00 4.51 C ATOM 704 C CYS A 48 -8.458 -6.716 0.685 1.00 4.78 C ATOM 705 O CYS A 48 -7.431 -7.384 0.894 1.00 5.43 O ATOM 706 CB CYS A 48 -7.937 -5.510 -1.429 1.00 5.18 C ATOM 707 SG CYS A 48 -9.004 -6.521 -2.451 1.00 5.33 S ATOM 0 H CYS A 48 -6.684 -4.243 0.215 1.00 4.51 H new ATOM 0 HA CYS A 48 -9.400 -4.944 -0.007 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -7.862 -4.518 -1.874 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -6.935 -5.939 -1.435 1.00 5.18 H new ATOM 0 HG CYS A 48 -8.523 -6.577 -3.658 1.00 5.33 H new ATOM 713 N LYS A 49 -9.668 -7.084 0.997 1.00 4.37 N ATOM 714 CA LYS A 49 -10.066 -8.298 1.700 1.00 4.60 C ATOM 715 C LYS A 49 -9.429 -9.547 1.076 1.00 5.45 C ATOM 716 O LYS A 49 -9.118 -10.506 1.779 1.00 5.91 O ATOM 717 CB LYS A 49 -11.601 -8.357 1.557 1.00 4.03 C ATOM 718 CG LYS A 49 -12.390 -9.314 2.478 1.00 4.13 C ATOM 719 CD LYS A 49 -12.144 -10.808 2.217 1.00 4.80 C ATOM 720 CE LYS A 49 -12.554 -11.220 0.804 1.00 5.08 C ATOM 721 NZ LYS A 49 -12.348 -12.662 0.570 1.00 5.64 N ATOM 0 H LYS A 49 -10.473 -6.507 0.753 1.00 4.37 H new ATOM 0 HA LYS A 49 -9.741 -8.277 2.740 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -11.988 -7.350 1.715 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -11.828 -8.627 0.526 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -12.132 -9.093 3.514 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -13.455 -9.110 2.364 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -11.088 -11.033 2.368 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -12.702 -11.399 2.943 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -13.603 -10.972 0.644 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -11.977 -10.648 0.077 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -12.638 -12.901 -0.400 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -11.342 -12.894 0.698 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -12.918 -13.208 1.247 1.00 5.64 H new ATOM 735 N VAL A 50 -9.242 -9.513 -0.237 1.00 5.76 N ATOM 736 CA VAL A 50 -8.725 -10.668 -0.996 1.00 6.62 C ATOM 737 C VAL A 50 -7.338 -11.124 -0.514 1.00 7.31 C ATOM 738 O VAL A 50 -6.959 -12.270 -0.720 1.00 7.94 O ATOM 739 CB VAL A 50 -8.691 -10.405 -2.523 1.00 6.99 C ATOM 740 CG1 VAL A 50 -10.034 -9.910 -3.006 1.00 6.73 C ATOM 741 CG2 VAL A 50 -7.563 -9.459 -2.936 1.00 7.56 C ATOM 0 H VAL A 50 -9.440 -8.694 -0.812 1.00 5.76 H new ATOM 0 HA VAL A 50 -9.431 -11.475 -0.802 1.00 6.62 H new ATOM 0 HB VAL A 50 -8.478 -11.358 -3.008 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -9.991 -9.731 -4.080 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -10.796 -10.660 -2.794 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -10.286 -8.982 -2.493 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -7.589 -9.312 -4.016 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -7.692 -8.499 -2.436 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -6.603 -9.891 -2.651 1.00 7.56 H new ATOM 751 N CYS A 51 -6.599 -10.218 0.121 1.00 7.22 N ATOM 752 CA CYS A 51 -5.290 -10.523 0.659 1.00 7.91 C ATOM 753 C CYS A 51 -4.745 -9.346 1.466 1.00 7.66 C ATOM 754 O CYS A 51 -4.902 -9.293 2.681 1.00 7.62 O ATOM 755 CB CYS A 51 -4.294 -10.939 -0.454 1.00 8.65 C ATOM 756 SG CYS A 51 -2.630 -11.351 0.135 1.00 9.28 S ATOM 0 H CYS A 51 -6.897 -9.254 0.273 1.00 7.22 H new ATOM 0 HA CYS A 51 -5.404 -11.375 1.330 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -4.701 -11.800 -0.984 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -4.218 -10.127 -1.177 1.00 8.65 H new ATOM 0 HG CYS A 51 -1.883 -11.686 -0.875 1.00 9.28 H new ATOM 762 N MET A 52 -4.172 -8.368 0.779 1.00 7.53 N ATOM 763 CA MET A 52 -3.517 -7.258 1.472 1.00 7.36 C ATOM 764 C MET A 52 -3.262 -6.100 0.479 1.00 7.19 C ATOM 765 O MET A 52 -2.270 -5.398 0.539 1.00 7.51 O ATOM 766 CB MET A 52 -2.183 -7.786 2.061 1.00 8.14 C ATOM 767 CG MET A 52 -1.376 -6.792 2.890 1.00 8.25 C ATOM 768 SD MET A 52 0.182 -7.498 3.495 1.00 9.18 S ATOM 769 CE MET A 52 1.014 -7.897 1.947 1.00 9.44 C ATOM 0 H MET A 52 -4.144 -8.316 -0.239 1.00 7.53 H new ATOM 0 HA MET A 52 -4.147 -6.876 2.275 1.00 7.36 H new ATOM 0 HB2 MET A 52 -2.402 -8.654 2.683 1.00 8.14 H new ATOM 0 HB3 MET A 52 -1.558 -8.134 1.238 1.00 8.14 H new ATOM 0 HG2 MET A 52 -1.162 -5.910 2.287 1.00 8.25 H new ATOM 0 HG3 MET A 52 -1.975 -6.460 3.738 1.00 8.25 H new ATOM 0 HE1 MET A 52 2.087 -7.981 2.122 1.00 9.44 H new ATOM 0 HE2 MET A 52 0.634 -8.844 1.563 1.00 9.44 H new ATOM 0 HE3 MET A 52 0.826 -7.108 1.219 1.00 9.44 H new ATOM 779 N GLN A 53 -4.181 -5.894 -0.428 1.00 6.77 N ATOM 780 CA GLN A 53 -3.998 -4.824 -1.440 1.00 6.78 C ATOM 781 C GLN A 53 -4.568 -3.567 -0.866 1.00 5.99 C ATOM 782 O GLN A 53 -5.033 -3.590 0.249 1.00 5.51 O ATOM 783 CB GLN A 53 -4.684 -5.195 -2.755 1.00 7.00 C ATOM 784 CG GLN A 53 -4.361 -6.601 -3.192 1.00 7.73 C ATOM 785 CD GLN A 53 -2.866 -6.841 -3.302 1.00 8.54 C ATOM 786 OE1 GLN A 53 -2.272 -6.649 -4.339 1.00 9.11 O ATOM 787 NE2 GLN A 53 -2.265 -7.256 -2.207 1.00 8.65 N ATOM 0 H GLN A 53 -5.049 -6.423 -0.508 1.00 6.77 H new ATOM 0 HA GLN A 53 -2.941 -4.688 -1.668 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -5.763 -5.091 -2.641 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -4.377 -4.496 -3.532 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -4.789 -7.307 -2.481 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -4.830 -6.796 -4.156 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -2.805 -7.405 -1.354 1.00 8.65 H new ATOM 0 HE22 GLN A 53 -1.260 -7.429 -2.211 1.00 8.65 H new ATOM 796 N THR A 54 -4.584 -2.481 -1.575 1.00 5.92 N ATOM 797 CA THR A 54 -5.091 -1.309 -0.954 1.00 5.23 C ATOM 798 C THR A 54 -5.857 -0.418 -1.907 1.00 5.04 C ATOM 799 O THR A 54 -5.586 -0.375 -3.120 1.00 5.63 O ATOM 800 CB THR A 54 -3.978 -0.516 -0.189 1.00 5.45 C ATOM 801 OG1 THR A 54 -4.559 0.510 0.619 1.00 4.93 O ATOM 802 CG2 THR A 54 -3.000 0.120 -1.141 1.00 5.93 C ATOM 0 H THR A 54 -4.267 -2.385 -2.540 1.00 5.92 H new ATOM 0 HA THR A 54 -5.811 -1.655 -0.212 1.00 5.23 H new ATOM 0 HB THR A 54 -3.449 -1.233 0.439 1.00 5.45 H new ATOM 0 HG1 THR A 54 -5.434 0.213 0.945 1.00 4.93 H new ATOM 0 HG21 THR A 54 -2.242 0.662 -0.576 1.00 5.93 H new ATOM 0 HG22 THR A 54 -2.521 -0.654 -1.741 1.00 5.93 H new ATOM 0 HG23 THR A 54 -3.528 0.813 -1.796 1.00 5.93 H new ATOM 810 N PHE A 55 -6.821 0.265 -1.349 1.00 4.34 N ATOM 811 CA PHE A 55 -7.645 1.209 -2.012 1.00 4.27 C ATOM 812 C PHE A 55 -7.560 2.479 -1.233 1.00 3.93 C ATOM 813 O PHE A 55 -7.286 2.441 -0.029 1.00 3.54 O ATOM 814 CB PHE A 55 -9.096 0.746 -2.061 1.00 3.91 C ATOM 815 CG PHE A 55 -9.327 -0.492 -2.867 1.00 4.29 C ATOM 816 CD1 PHE A 55 -9.458 -0.406 -4.236 1.00 4.83 C ATOM 817 CD2 PHE A 55 -9.427 -1.740 -2.260 1.00 4.24 C ATOM 818 CE1 PHE A 55 -9.679 -1.525 -4.993 1.00 5.27 C ATOM 819 CE2 PHE A 55 -9.644 -2.857 -3.017 1.00 4.63 C ATOM 820 CZ PHE A 55 -9.771 -2.753 -4.390 1.00 5.13 C ATOM 0 H PHE A 55 -7.056 0.163 -0.362 1.00 4.34 H new ATOM 0 HA PHE A 55 -7.308 1.337 -3.041 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -9.442 0.571 -1.042 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -9.707 1.550 -2.471 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -9.385 0.558 -4.718 1.00 4.83 H new ATOM 0 HD2 PHE A 55 -9.333 -1.826 -1.188 1.00 4.24 H new ATOM 0 HE1 PHE A 55 -9.781 -1.441 -6.065 1.00 5.27 H new ATOM 0 HE2 PHE A 55 -9.717 -3.824 -2.541 1.00 4.63 H new ATOM 0 HZ PHE A 55 -9.942 -3.637 -4.986 1.00 5.13 H new ATOM 830 N ILE A 56 -7.777 3.588 -1.886 1.00 4.24 N ATOM 831 CA ILE A 56 -7.683 4.869 -1.252 1.00 4.10 C ATOM 832 C ILE A 56 -8.949 5.159 -0.449 1.00 3.68 C ATOM 833 O ILE A 56 -10.066 4.832 -0.886 1.00 3.75 O ATOM 834 CB ILE A 56 -7.432 5.997 -2.305 1.00 4.78 C ATOM 835 CG1 ILE A 56 -7.225 7.374 -1.644 1.00 4.73 C ATOM 836 CG2 ILE A 56 -8.545 6.064 -3.366 1.00 5.23 C ATOM 837 CD1 ILE A 56 -5.989 7.471 -0.779 1.00 4.53 C ATOM 0 H ILE A 56 -8.024 3.626 -2.875 1.00 4.24 H new ATOM 0 HA ILE A 56 -6.834 4.849 -0.569 1.00 4.10 H new ATOM 0 HB ILE A 56 -6.506 5.731 -2.815 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -7.168 8.133 -2.424 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -8.099 7.607 -1.035 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -8.325 6.863 -4.074 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -8.600 5.113 -3.897 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -9.500 6.263 -2.880 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -5.920 8.472 -0.353 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -6.049 6.738 0.025 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -5.105 7.273 -1.385 1.00 4.53 H new ATOM 849 N CYS A 57 -8.785 5.739 0.723 1.00 3.44 N ATOM 850 CA CYS A 57 -9.914 6.105 1.518 1.00 3.38 C ATOM 851 C CYS A 57 -10.463 7.428 1.005 1.00 3.93 C ATOM 852 O CYS A 57 -10.190 8.487 1.548 1.00 4.21 O ATOM 853 CB CYS A 57 -9.569 6.173 3.018 1.00 3.28 C ATOM 854 SG CYS A 57 -10.968 6.504 4.115 1.00 4.03 S ATOM 0 H CYS A 57 -7.879 5.962 1.135 1.00 3.44 H new ATOM 0 HA CYS A 57 -10.680 5.335 1.424 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -9.112 5.228 3.313 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -8.819 6.950 3.167 1.00 3.28 H new ATOM 0 HG CYS A 57 -12.079 6.246 3.491 1.00 4.03 H new ATOM 860 N THR A 58 -11.131 7.361 -0.121 1.00 4.31 N ATOM 861 CA THR A 58 -11.750 8.522 -0.703 1.00 5.03 C ATOM 862 C THR A 58 -13.204 8.636 -0.224 1.00 5.13 C ATOM 863 O THR A 58 -13.938 9.548 -0.617 1.00 5.79 O ATOM 864 CB THR A 58 -11.678 8.473 -2.267 1.00 5.61 C ATOM 865 OG1 THR A 58 -12.213 9.669 -2.836 1.00 6.01 O ATOM 866 CG2 THR A 58 -12.433 7.261 -2.828 1.00 5.89 C ATOM 0 H THR A 58 -11.259 6.502 -0.656 1.00 4.31 H new ATOM 0 HA THR A 58 -11.204 9.407 -0.376 1.00 5.03 H new ATOM 0 HB THR A 58 -10.626 8.382 -2.537 1.00 5.61 H new ATOM 0 HG1 THR A 58 -12.949 9.996 -2.278 1.00 6.01 H new ATOM 0 HG21 THR A 58 -12.362 7.259 -3.916 1.00 5.89 H new ATOM 0 HG22 THR A 58 -11.994 6.344 -2.434 1.00 5.89 H new ATOM 0 HG23 THR A 58 -13.481 7.317 -2.533 1.00 5.89 H new ATOM 874 N THR A 59 -13.604 7.705 0.618 1.00 4.66 N ATOM 875 CA THR A 59 -14.932 7.660 1.193 1.00 4.98 C ATOM 876 C THR A 59 -14.856 6.862 2.500 1.00 4.60 C ATOM 877 O THR A 59 -14.162 5.841 2.561 1.00 4.34 O ATOM 878 CB THR A 59 -15.975 7.033 0.205 1.00 5.47 C ATOM 879 OG1 THR A 59 -16.032 7.817 -1.016 1.00 6.19 O ATOM 880 CG2 THR A 59 -17.371 7.005 0.824 1.00 5.90 C ATOM 0 H THR A 59 -13.002 6.942 0.928 1.00 4.66 H new ATOM 0 HA THR A 59 -15.276 8.675 1.393 1.00 4.98 H new ATOM 0 HB THR A 59 -15.656 6.013 -0.011 1.00 5.47 H new ATOM 0 HG1 THR A 59 -15.420 8.579 -0.944 1.00 6.19 H new ATOM 0 HG21 THR A 59 -18.074 6.565 0.117 1.00 5.90 H new ATOM 0 HG22 THR A 59 -17.353 6.408 1.736 1.00 5.90 H new ATOM 0 HG23 THR A 59 -17.684 8.022 1.062 1.00 5.90 H new ATOM 888 N SER A 60 -15.524 7.349 3.524 1.00 4.93 N ATOM 889 CA SER A 60 -15.474 6.762 4.815 1.00 5.08 C ATOM 890 C SER A 60 -16.374 5.539 4.866 1.00 4.91 C ATOM 891 O SER A 60 -17.496 5.561 4.336 1.00 5.44 O ATOM 892 CB SER A 60 -15.928 7.805 5.835 1.00 5.82 C ATOM 893 OG SER A 60 -15.169 8.991 5.670 1.00 6.47 O ATOM 0 H SER A 60 -16.120 8.175 3.466 1.00 4.93 H new ATOM 0 HA SER A 60 -14.458 6.442 5.044 1.00 5.08 H new ATOM 0 HB2 SER A 60 -16.989 8.019 5.705 1.00 5.82 H new ATOM 0 HB3 SER A 60 -15.803 7.418 6.846 1.00 5.82 H new ATOM 0 HG SER A 60 -15.462 9.660 6.323 1.00 6.47 H new ATOM 899 N GLU A 61 -15.876 4.497 5.504 1.00 4.39 N ATOM 900 CA GLU A 61 -16.574 3.215 5.698 1.00 4.24 C ATOM 901 C GLU A 61 -17.998 3.403 6.284 1.00 4.81 C ATOM 902 O GLU A 61 -18.898 2.617 6.007 1.00 4.86 O ATOM 903 CB GLU A 61 -15.707 2.304 6.607 1.00 4.06 C ATOM 904 CG GLU A 61 -16.368 1.002 7.065 1.00 4.21 C ATOM 905 CD GLU A 61 -15.450 0.119 7.915 1.00 4.27 C ATOM 906 OE1 GLU A 61 -15.181 0.473 9.081 1.00 4.34 O ATOM 907 OE2 GLU A 61 -14.996 -0.926 7.419 1.00 4.60 O ATOM 0 H GLU A 61 -14.945 4.508 5.920 1.00 4.39 H new ATOM 0 HA GLU A 61 -16.708 2.742 4.725 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -14.790 2.056 6.073 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -15.417 2.873 7.490 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -17.264 1.240 7.639 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -16.691 0.440 6.189 1.00 4.21 H new ATOM 914 N VAL A 62 -18.195 4.457 7.058 1.00 5.34 N ATOM 915 CA VAL A 62 -19.487 4.744 7.634 1.00 6.05 C ATOM 916 C VAL A 62 -20.478 5.253 6.567 1.00 6.40 C ATOM 917 O VAL A 62 -21.678 4.969 6.629 1.00 6.81 O ATOM 918 CB VAL A 62 -19.359 5.751 8.791 1.00 6.66 C ATOM 919 CG1 VAL A 62 -20.711 6.055 9.392 1.00 7.23 C ATOM 920 CG2 VAL A 62 -18.428 5.199 9.837 1.00 7.09 C ATOM 0 H VAL A 62 -17.467 5.129 7.300 1.00 5.34 H new ATOM 0 HA VAL A 62 -19.885 3.812 8.036 1.00 6.05 H new ATOM 0 HB VAL A 62 -18.950 6.684 8.403 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -20.594 6.769 10.207 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -21.362 6.480 8.628 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -21.154 5.136 9.775 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -18.337 5.912 10.656 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -18.825 4.258 10.217 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -17.446 5.027 9.396 1.00 7.09 H new ATOM 930 N LYS A 63 -19.968 5.964 5.567 1.00 6.35 N ATOM 931 CA LYS A 63 -20.820 6.438 4.485 1.00 6.86 C ATOM 932 C LYS A 63 -21.226 5.260 3.627 1.00 6.61 C ATOM 933 O LYS A 63 -22.367 5.139 3.168 1.00 7.11 O ATOM 934 CB LYS A 63 -20.102 7.536 3.662 1.00 7.01 C ATOM 935 CG LYS A 63 -20.844 7.974 2.403 1.00 7.83 C ATOM 936 CD LYS A 63 -22.274 8.353 2.711 1.00 8.08 C ATOM 937 CE LYS A 63 -22.378 9.533 3.684 1.00 8.93 C ATOM 938 NZ LYS A 63 -21.712 10.755 3.156 1.00 9.36 N ATOM 0 H LYS A 63 -18.984 6.221 5.484 1.00 6.35 H new ATOM 0 HA LYS A 63 -21.721 6.894 4.896 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -19.949 8.407 4.299 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -19.115 7.171 3.378 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -20.330 8.823 1.952 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -20.829 7.167 1.671 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -22.786 8.607 1.783 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -22.790 7.492 3.135 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -23.428 9.749 3.880 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -21.926 9.257 4.637 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -21.935 11.565 3.770 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -20.683 10.608 3.137 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -22.052 10.947 2.192 1.00 9.36 H new ATOM 952 N CYS A 64 -20.295 4.415 3.439 1.00 5.90 N ATOM 953 CA CYS A 64 -20.499 3.186 2.755 1.00 5.63 C ATOM 954 C CYS A 64 -21.504 2.335 3.527 1.00 5.60 C ATOM 955 O CYS A 64 -22.366 1.709 2.937 1.00 5.71 O ATOM 956 CB CYS A 64 -19.166 2.482 2.630 1.00 4.97 C ATOM 957 SG CYS A 64 -17.903 3.533 1.875 1.00 4.95 S ATOM 0 H CYS A 64 -19.338 4.554 3.762 1.00 5.90 H new ATOM 0 HA CYS A 64 -20.903 3.360 1.758 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -18.830 2.167 3.618 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -19.289 1.579 2.032 1.00 4.97 H new ATOM 0 HG CYS A 64 -17.562 4.469 2.710 1.00 4.95 H new ATOM 963 N ARG A 65 -21.409 2.383 4.860 1.00 5.62 N ATOM 964 CA ARG A 65 -22.277 1.654 5.754 1.00 5.84 C ATOM 965 C ARG A 65 -23.746 1.986 5.553 1.00 6.60 C ATOM 966 O ARG A 65 -24.558 1.074 5.354 1.00 6.69 O ATOM 967 CB ARG A 65 -21.862 1.852 7.213 1.00 5.99 C ATOM 968 CG ARG A 65 -22.915 1.412 8.211 1.00 5.98 C ATOM 969 CD ARG A 65 -22.452 1.568 9.648 1.00 6.32 C ATOM 970 NE ARG A 65 -23.569 1.386 10.596 1.00 6.70 N ATOM 971 CZ ARG A 65 -23.506 0.766 11.785 1.00 7.13 C ATOM 972 NH1 ARG A 65 -22.396 0.118 12.170 1.00 7.25 N ATOM 973 NH2 ARG A 65 -24.573 0.770 12.581 1.00 7.69 N ATOM 0 H ARG A 65 -20.709 2.944 5.344 1.00 5.62 H new ATOM 0 HA ARG A 65 -22.160 0.599 5.504 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -20.943 1.296 7.399 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -21.636 2.906 7.377 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -23.822 1.997 8.059 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -23.173 0.369 8.027 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -21.670 0.840 9.861 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -22.013 2.556 9.785 1.00 6.32 H new ATOM 0 HE ARG A 65 -24.474 1.767 10.322 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -21.582 0.091 11.556 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -22.366 -0.348 13.077 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -25.428 1.241 12.285 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -24.536 0.302 13.486 1.00 7.69 H new ATOM 987 N GLU A 66 -24.092 3.271 5.563 1.00 7.20 N ATOM 988 CA GLU A 66 -25.502 3.662 5.433 1.00 8.03 C ATOM 989 C GLU A 66 -26.084 3.205 4.100 1.00 8.03 C ATOM 990 O GLU A 66 -27.231 2.742 4.019 1.00 8.42 O ATOM 991 CB GLU A 66 -25.706 5.183 5.625 1.00 8.67 C ATOM 992 CG GLU A 66 -24.936 6.051 4.629 1.00 8.45 C ATOM 993 CD GLU A 66 -25.310 7.525 4.672 1.00 9.17 C ATOM 994 OE1 GLU A 66 -24.855 8.208 5.615 1.00 9.78 O ATOM 995 OE2 GLU A 66 -26.063 8.008 3.783 1.00 9.24 O ATOM 0 H GLU A 66 -23.436 4.047 5.657 1.00 7.20 H new ATOM 0 HA GLU A 66 -26.042 3.157 6.234 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -26.769 5.409 5.540 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -25.402 5.454 6.636 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -23.869 5.952 4.826 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -25.111 5.672 3.622 1.00 8.45 H new ATOM 1002 N HIS A 67 -25.285 3.291 3.070 1.00 7.64 N ATOM 1003 CA HIS A 67 -25.741 2.948 1.750 1.00 7.74 C ATOM 1004 C HIS A 67 -25.800 1.432 1.599 1.00 7.19 C ATOM 1005 O HIS A 67 -26.655 0.897 0.901 1.00 7.42 O ATOM 1006 CB HIS A 67 -24.816 3.558 0.696 1.00 7.65 C ATOM 1007 CG HIS A 67 -25.296 3.408 -0.714 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -26.018 4.382 -1.360 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -25.118 2.415 -1.612 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -26.264 3.999 -2.594 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -25.729 2.812 -2.778 1.00 8.28 N ATOM 0 H HIS A 67 -24.313 3.596 3.120 1.00 7.64 H new ATOM 0 HA HIS A 67 -26.742 3.353 1.603 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -24.690 4.619 0.912 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -23.833 3.096 0.783 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -24.595 1.485 -1.446 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -26.813 4.565 -3.332 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -25.762 2.274 -3.644 1.00 8.28 H new ATOM 1020 N ALA A 68 -24.913 0.759 2.281 1.00 6.53 N ATOM 1021 CA ALA A 68 -24.799 -0.679 2.212 1.00 6.01 C ATOM 1022 C ALA A 68 -25.884 -1.358 2.986 1.00 6.43 C ATOM 1023 O ALA A 68 -26.209 -2.496 2.703 1.00 6.43 O ATOM 1024 CB ALA A 68 -23.456 -1.104 2.718 1.00 5.28 C ATOM 0 H ALA A 68 -24.239 1.196 2.909 1.00 6.53 H new ATOM 0 HA ALA A 68 -24.906 -0.977 1.169 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -23.374 -2.190 2.664 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -22.676 -0.650 2.106 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -23.338 -0.782 3.753 1.00 5.28 H new ATOM 1030 N GLU A 69 -26.422 -0.704 3.964 1.00 6.88 N ATOM 1031 CA GLU A 69 -27.519 -1.276 4.694 1.00 7.44 C ATOM 1032 C GLU A 69 -28.845 -1.041 3.984 1.00 8.10 C ATOM 1033 O GLU A 69 -29.824 -1.755 4.217 1.00 8.50 O ATOM 1034 CB GLU A 69 -27.544 -0.789 6.126 1.00 7.93 C ATOM 1035 CG GLU A 69 -26.312 -1.222 6.914 1.00 7.64 C ATOM 1036 CD GLU A 69 -26.121 -2.734 6.899 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -26.878 -3.445 7.580 1.00 7.78 O ATOM 1038 OE2 GLU A 69 -25.213 -3.229 6.197 1.00 7.77 O ATOM 0 H GLU A 69 -26.126 0.220 4.278 1.00 6.88 H new ATOM 0 HA GLU A 69 -27.366 -2.355 4.728 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -27.613 0.299 6.135 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -28.439 -1.169 6.620 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -25.428 -0.742 6.495 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -26.403 -0.879 7.945 1.00 7.64 H new ATOM 1045 N ALA A 70 -28.878 -0.047 3.117 1.00 8.29 N ATOM 1046 CA ALA A 70 -30.063 0.216 2.311 1.00 8.98 C ATOM 1047 C ALA A 70 -30.116 -0.735 1.107 1.00 8.74 C ATOM 1048 O ALA A 70 -31.184 -1.126 0.658 1.00 9.31 O ATOM 1049 CB ALA A 70 -30.062 1.659 1.838 1.00 9.41 C ATOM 0 H ALA A 70 -28.101 0.593 2.950 1.00 8.29 H new ATOM 0 HA ALA A 70 -30.947 0.046 2.926 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -30.952 1.845 1.236 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -30.061 2.325 2.701 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -29.172 1.844 1.236 1.00 9.41 H new ATOM 1055 N LYS A 71 -28.944 -1.098 0.604 1.00 7.94 N ATOM 1056 CA LYS A 71 -28.813 -1.981 -0.555 1.00 7.72 C ATOM 1057 C LYS A 71 -28.462 -3.416 -0.173 1.00 7.00 C ATOM 1058 O LYS A 71 -29.336 -4.248 0.032 1.00 7.10 O ATOM 1059 CB LYS A 71 -27.753 -1.425 -1.512 1.00 7.70 C ATOM 1060 CG LYS A 71 -28.244 -0.567 -2.666 1.00 8.55 C ATOM 1061 CD LYS A 71 -29.133 0.586 -2.271 1.00 9.28 C ATOM 1062 CE LYS A 71 -29.533 1.350 -3.522 1.00 10.04 C ATOM 1063 NZ LYS A 71 -30.482 2.444 -3.254 1.00 10.32 N ATOM 0 H LYS A 71 -28.051 -0.789 0.988 1.00 7.94 H new ATOM 0 HA LYS A 71 -29.787 -2.011 -1.044 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -27.047 -0.835 -0.928 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -27.198 -2.266 -1.928 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -27.379 -0.173 -3.199 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -28.788 -1.202 -3.365 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -30.020 0.219 -1.754 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -28.610 1.245 -1.578 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -28.639 1.760 -3.991 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -29.979 0.658 -4.236 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -30.716 2.927 -4.145 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -31.350 2.055 -2.832 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -30.051 3.124 -2.595 1.00 10.32 H new ATOM 1077 N HIS A 72 -27.165 -3.661 -0.033 1.00 6.33 N ATOM 1078 CA HIS A 72 -26.565 -4.983 0.277 1.00 5.62 C ATOM 1079 C HIS A 72 -27.095 -6.177 -0.544 1.00 5.65 C ATOM 1080 O HIS A 72 -27.649 -7.120 0.016 1.00 5.60 O ATOM 1081 CB HIS A 72 -26.504 -5.317 1.790 1.00 5.47 C ATOM 1082 CG HIS A 72 -27.835 -5.432 2.534 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -28.501 -6.622 2.722 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -28.565 -4.500 3.193 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -29.576 -6.413 3.458 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -29.634 -5.132 3.761 1.00 7.47 N ATOM 0 H HIS A 72 -26.464 -2.927 -0.133 1.00 6.33 H new ATOM 0 HA HIS A 72 -25.539 -4.840 -0.063 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -25.969 -6.260 1.907 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -25.907 -4.549 2.282 1.00 5.47 H new ATOM 0 HD2 HIS A 72 -28.341 -3.445 3.258 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -30.289 -7.166 3.761 1.00 7.21 H new ATOM 0 HE2 HIS A 72 -30.357 -4.687 4.326 1.00 7.47 H new ATOM 1095 N PRO A 73 -26.980 -6.148 -1.874 1.00 5.90 N ATOM 1096 CA PRO A 73 -27.359 -7.265 -2.689 1.00 6.06 C ATOM 1097 C PRO A 73 -26.264 -8.319 -2.759 1.00 5.49 C ATOM 1098 O PRO A 73 -26.488 -9.473 -2.435 1.00 5.49 O ATOM 1099 CB PRO A 73 -27.630 -6.655 -4.072 1.00 6.60 C ATOM 1100 CG PRO A 73 -27.438 -5.186 -3.901 1.00 6.81 C ATOM 1101 CD PRO A 73 -26.560 -5.023 -2.698 1.00 6.21 C ATOM 0 HA PRO A 73 -28.227 -7.785 -2.283 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -26.946 -7.056 -4.819 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -28.641 -6.882 -4.411 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -26.975 -4.747 -4.785 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -28.394 -4.681 -3.758 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -25.502 -5.075 -2.953 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -26.721 -4.067 -2.199 1.00 6.21 H new ATOM 1109 N LYS A 74 -25.071 -7.910 -3.170 1.00 5.12 N ATOM 1110 CA LYS A 74 -23.983 -8.834 -3.325 1.00 4.75 C ATOM 1111 C LYS A 74 -22.639 -8.126 -3.342 1.00 4.46 C ATOM 1112 O LYS A 74 -22.315 -7.380 -4.273 1.00 4.75 O ATOM 1113 CB LYS A 74 -24.201 -9.734 -4.587 1.00 5.23 C ATOM 1114 CG LYS A 74 -24.298 -8.985 -5.929 1.00 5.74 C ATOM 1115 CD LYS A 74 -24.909 -9.879 -7.030 1.00 6.36 C ATOM 1116 CE LYS A 74 -24.078 -11.137 -7.344 1.00 6.91 C ATOM 1117 NZ LYS A 74 -22.808 -10.833 -8.022 1.00 7.32 N ATOM 0 H LYS A 74 -24.844 -6.942 -3.399 1.00 5.12 H new ATOM 0 HA LYS A 74 -23.968 -9.490 -2.455 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -23.380 -10.448 -4.648 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -25.115 -10.311 -4.446 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -24.908 -8.090 -5.805 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -23.306 -8.654 -6.236 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -25.910 -10.184 -6.723 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -25.020 -9.292 -7.942 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -23.870 -11.669 -6.416 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -24.666 -11.807 -7.970 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -22.035 -11.357 -7.563 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -22.872 -11.115 -9.021 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -22.618 -9.812 -7.962 1.00 7.32 H new ATOM 1131 N ALA A 75 -21.886 -8.303 -2.272 1.00 4.19 N ATOM 1132 CA ALA A 75 -20.508 -7.835 -2.252 1.00 4.02 C ATOM 1133 C ALA A 75 -19.715 -8.772 -3.140 1.00 4.43 C ATOM 1134 O ALA A 75 -19.244 -9.818 -2.707 1.00 4.52 O ATOM 1135 CB ALA A 75 -19.932 -7.790 -0.835 1.00 3.36 C ATOM 0 H ALA A 75 -22.197 -8.761 -1.415 1.00 4.19 H new ATOM 0 HA ALA A 75 -20.455 -6.810 -2.619 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -18.902 -7.435 -0.872 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -20.527 -7.114 -0.222 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -19.956 -8.789 -0.401 1.00 3.36 H new ATOM 1141 N ASP A 76 -19.667 -8.427 -4.414 1.00 5.01 N ATOM 1142 CA ASP A 76 -19.084 -9.287 -5.454 1.00 5.63 C ATOM 1143 C ASP A 76 -17.828 -8.660 -6.024 1.00 5.81 C ATOM 1144 O ASP A 76 -16.724 -9.053 -5.693 1.00 5.63 O ATOM 1145 CB ASP A 76 -20.123 -9.442 -6.545 1.00 6.39 C ATOM 1146 CG ASP A 76 -19.761 -10.414 -7.643 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -19.070 -10.025 -8.571 1.00 6.82 O ATOM 1148 OD2 ASP A 76 -20.237 -11.564 -7.589 1.00 6.80 O ATOM 0 H ASP A 76 -20.030 -7.542 -4.768 1.00 5.01 H new ATOM 0 HA ASP A 76 -18.810 -10.255 -5.034 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -21.059 -9.765 -6.090 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -20.306 -8.465 -6.992 1.00 6.39 H new ATOM 1153 N VAL A 77 -18.010 -7.648 -6.852 1.00 6.30 N ATOM 1154 CA VAL A 77 -16.891 -6.910 -7.403 1.00 6.58 C ATOM 1155 C VAL A 77 -16.380 -5.939 -6.350 1.00 5.93 C ATOM 1156 O VAL A 77 -15.313 -5.373 -6.464 1.00 6.00 O ATOM 1157 CB VAL A 77 -17.270 -6.151 -8.698 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -17.708 -7.138 -9.768 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -18.366 -5.126 -8.436 1.00 7.55 C ATOM 0 H VAL A 77 -18.926 -7.318 -7.158 1.00 6.30 H new ATOM 0 HA VAL A 77 -16.110 -7.621 -7.674 1.00 6.58 H new ATOM 0 HB VAL A 77 -16.390 -5.613 -9.049 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -17.973 -6.596 -10.676 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -16.892 -7.828 -9.982 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -18.573 -7.698 -9.414 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -18.610 -4.609 -9.364 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -19.254 -5.632 -8.057 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -18.019 -4.402 -7.699 1.00 7.55 H new ATOM 1169 N VAL A 78 -17.178 -5.795 -5.308 1.00 5.38 N ATOM 1170 CA VAL A 78 -16.848 -4.971 -4.176 1.00 4.74 C ATOM 1171 C VAL A 78 -16.554 -5.859 -2.979 1.00 4.00 C ATOM 1172 O VAL A 78 -16.458 -5.385 -1.862 1.00 3.42 O ATOM 1173 CB VAL A 78 -17.985 -3.991 -3.810 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -18.296 -3.052 -4.959 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -19.223 -4.736 -3.379 1.00 4.70 C ATOM 0 H VAL A 78 -18.084 -6.256 -5.230 1.00 5.38 H new ATOM 0 HA VAL A 78 -15.974 -4.378 -4.446 1.00 4.74 H new ATOM 0 HB VAL A 78 -17.641 -3.388 -2.970 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -19.100 -2.376 -4.669 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -17.406 -2.473 -5.207 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -18.605 -3.631 -5.829 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -20.008 -4.023 -3.127 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -19.563 -5.377 -4.192 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -18.994 -5.347 -2.506 1.00 4.70 H new ATOM 1185 N ALA A 79 -16.379 -7.176 -3.232 1.00 4.18 N ATOM 1186 CA ALA A 79 -16.035 -8.143 -2.164 1.00 3.76 C ATOM 1187 C ALA A 79 -14.638 -7.857 -1.608 1.00 3.69 C ATOM 1188 O ALA A 79 -14.185 -8.476 -0.640 1.00 3.56 O ATOM 1189 CB ALA A 79 -16.109 -9.574 -2.683 1.00 4.24 C ATOM 0 H ALA A 79 -16.469 -7.592 -4.159 1.00 4.18 H new ATOM 0 HA ALA A 79 -16.762 -8.029 -1.360 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -15.852 -10.266 -1.881 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -17.120 -9.783 -3.032 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -15.407 -9.699 -3.508 1.00 4.24 H new ATOM 1195 N CYS A 80 -13.974 -6.922 -2.243 1.00 4.00 N ATOM 1196 CA CYS A 80 -12.690 -6.455 -1.850 1.00 4.07 C ATOM 1197 C CYS A 80 -12.811 -5.645 -0.567 1.00 3.33 C ATOM 1198 O CYS A 80 -11.865 -5.558 0.211 1.00 3.38 O ATOM 1199 CB CYS A 80 -12.133 -5.610 -2.972 1.00 4.73 C ATOM 1200 SG CYS A 80 -13.226 -4.267 -3.487 1.00 5.60 S ATOM 0 H CYS A 80 -14.336 -6.456 -3.075 1.00 4.00 H new ATOM 0 HA CYS A 80 -12.017 -7.291 -1.657 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -11.179 -5.188 -2.657 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -11.931 -6.251 -3.830 1.00 4.73 H new ATOM 0 HG CYS A 80 -12.666 -3.597 -4.450 1.00 5.60 H new ATOM 1206 N PHE A 81 -13.968 -5.056 -0.368 1.00 2.86 N ATOM 1207 CA PHE A 81 -14.277 -4.349 0.847 1.00 2.27 C ATOM 1208 C PHE A 81 -15.799 -4.362 0.993 1.00 2.17 C ATOM 1209 O PHE A 81 -16.493 -3.481 0.489 1.00 2.52 O ATOM 1210 CB PHE A 81 -13.697 -2.919 0.828 1.00 2.41 C ATOM 1211 CG PHE A 81 -13.756 -2.192 2.157 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -13.084 -2.696 3.268 1.00 3.67 C ATOM 1213 CD2 PHE A 81 -14.468 -1.014 2.295 1.00 3.50 C ATOM 1214 CE1 PHE A 81 -13.125 -2.037 4.473 1.00 4.68 C ATOM 1215 CE2 PHE A 81 -14.513 -0.350 3.508 1.00 4.57 C ATOM 1216 CZ PHE A 81 -13.828 -0.855 4.592 1.00 5.13 C ATOM 0 H PHE A 81 -14.725 -5.056 -1.052 1.00 2.86 H new ATOM 0 HA PHE A 81 -13.818 -4.833 1.709 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -12.658 -2.968 0.502 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -14.237 -2.333 0.085 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -12.524 -3.616 3.181 1.00 3.67 H new ATOM 0 HD2 PHE A 81 -14.996 -0.607 1.445 1.00 3.50 H new ATOM 0 HE1 PHE A 81 -12.606 -2.444 5.328 1.00 4.68 H new ATOM 0 HE2 PHE A 81 -15.084 0.562 3.605 1.00 4.57 H new ATOM 0 HZ PHE A 81 -13.841 -0.326 5.534 1.00 5.13 H new ATOM 1226 N PRO A 82 -16.345 -5.432 1.645 1.00 2.09 N ATOM 1227 CA PRO A 82 -17.821 -5.698 1.744 1.00 2.39 C ATOM 1228 C PRO A 82 -18.631 -4.605 2.444 1.00 2.74 C ATOM 1229 O PRO A 82 -19.820 -4.763 2.666 1.00 3.27 O ATOM 1230 CB PRO A 82 -17.896 -7.003 2.551 1.00 2.47 C ATOM 1231 CG PRO A 82 -16.546 -7.625 2.406 1.00 2.41 C ATOM 1232 CD PRO A 82 -15.566 -6.496 2.317 1.00 2.19 C ATOM 0 HA PRO A 82 -18.260 -5.744 0.747 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -18.130 -6.807 3.597 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -18.677 -7.660 2.167 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -16.321 -8.268 3.257 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -16.500 -8.250 1.514 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -15.221 -6.183 3.302 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -14.682 -6.773 1.743 1.00 2.19 H new ATOM 1240 N HIS A 83 -18.002 -3.512 2.786 1.00 2.68 N ATOM 1241 CA HIS A 83 -18.718 -2.390 3.353 1.00 3.26 C ATOM 1242 C HIS A 83 -19.220 -1.493 2.225 1.00 3.66 C ATOM 1243 O HIS A 83 -19.995 -0.595 2.444 1.00 4.25 O ATOM 1244 CB HIS A 83 -17.859 -1.572 4.361 1.00 3.25 C ATOM 1245 CG HIS A 83 -17.503 -2.293 5.636 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -18.138 -2.046 6.833 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -16.553 -3.226 5.904 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -17.600 -2.797 7.781 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -16.638 -3.522 7.243 1.00 4.19 N ATOM 0 H HIS A 83 -16.997 -3.370 2.684 1.00 2.68 H new ATOM 0 HA HIS A 83 -19.560 -2.786 3.920 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -16.937 -1.268 3.865 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -18.399 -0.660 4.617 1.00 3.25 H new ATOM 0 HD2 HIS A 83 -15.860 -3.655 5.196 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -17.898 -2.813 8.819 1.00 4.24 H new ATOM 0 HE2 HIS A 83 -16.053 -4.193 7.740 1.00 4.19 H new ATOM 1258 N LEU A 84 -18.770 -1.791 0.996 1.00 3.56 N ATOM 1259 CA LEU A 84 -19.105 -0.985 -0.179 1.00 4.20 C ATOM 1260 C LEU A 84 -20.249 -1.624 -0.981 1.00 4.81 C ATOM 1261 O LEU A 84 -20.544 -1.190 -2.093 1.00 5.47 O ATOM 1262 CB LEU A 84 -17.882 -0.869 -1.094 1.00 4.05 C ATOM 1263 CG LEU A 84 -16.579 -0.434 -0.434 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -15.472 -0.276 -1.461 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -16.755 0.835 0.377 1.00 3.49 C ATOM 0 H LEU A 84 -18.170 -2.590 0.794 1.00 3.56 H new ATOM 0 HA LEU A 84 -19.417 -0.001 0.171 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -17.718 -1.836 -1.569 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -18.116 -0.160 -1.888 1.00 4.05 H new ATOM 0 HG LEU A 84 -16.288 -1.224 0.258 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -14.554 0.035 -0.962 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -15.306 -1.227 -1.966 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -15.760 0.478 -2.193 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -15.803 1.111 0.831 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -17.093 1.640 -0.276 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -17.495 0.667 1.159 1.00 3.49 H new