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 Set 1.1: A 51 CYS SG : rot -20:sc= -1.77! USER MOD Set 1.2: A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 30:sc= -2.2! USER MOD Single : A 47 GLN : amide:sc= -0.0206 X(o=-0.021,f=-0.021) USER MOD Single : A 48 CYS SG : rot 25:sc= -5.45! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN :FLIP amide:sc= -0.114 F(o=-4,f=-0.11) USER MOD Single : A 54 THR OG1 : rot 40:sc= 1.04 USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -26:sc= 0.233 USER MOD Single : A 59 THR OG1 : rot -16:sc= 0.78 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 CYS SG : rot 180:sc= -0.0932 USER MOD Single : A 67 HIS : no HD1:sc=-0.00367 X(o=-0.0037,f=0) USER MOD Single : A 71 LYS NZ :NH3+ -144:sc= 0.102 (180deg=-0.141) USER MOD Single : A 72 HIS : no HD1:sc= -0.226 X(o=-0.23,f=-0.42) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 CYS SG : rot 180:sc= 0 USER MOD Single : A 83 HIS : no HE2:sc= 0.852 K(o=0.85,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -1.341 6.779 4.993 1.00 5.27 N ATOM 639 CA MET A 44 -1.745 5.393 4.701 1.00 5.14 C ATOM 640 C MET A 44 -3.169 5.129 5.188 1.00 4.41 C ATOM 641 O MET A 44 -3.398 4.769 6.340 1.00 4.57 O ATOM 642 CB MET A 44 -0.764 4.325 5.250 1.00 5.83 C ATOM 643 CG MET A 44 0.629 4.279 4.604 1.00 6.40 C ATOM 644 SD MET A 44 1.571 5.809 4.781 1.00 6.97 S ATOM 645 CE MET A 44 3.129 5.348 4.026 1.00 7.62 C ATOM 0 HA MET A 44 -1.714 5.294 3.616 1.00 5.14 H new ATOM 0 HB2 MET A 44 -0.639 4.494 6.320 1.00 5.83 H new ATOM 0 HB3 MET A 44 -1.227 3.345 5.134 1.00 5.83 H new ATOM 0 HG2 MET A 44 1.197 3.461 5.047 1.00 6.40 H new ATOM 0 HG3 MET A 44 0.519 4.053 3.543 1.00 6.40 H new ATOM 0 HE1 MET A 44 3.815 6.194 4.061 1.00 7.62 H new ATOM 0 HE2 MET A 44 3.562 4.508 4.569 1.00 7.62 H new ATOM 0 HE3 MET A 44 2.960 5.061 2.988 1.00 7.62 H new ATOM 655 N SER A 45 -4.115 5.381 4.302 1.00 3.91 N ATOM 656 CA SER A 45 -5.524 5.230 4.582 1.00 3.31 C ATOM 657 C SER A 45 -5.931 3.788 4.979 1.00 3.15 C ATOM 658 O SER A 45 -6.087 3.468 6.146 1.00 3.30 O ATOM 659 CB SER A 45 -6.345 5.635 3.367 1.00 3.27 C ATOM 660 OG SER A 45 -7.722 5.643 3.656 1.00 3.82 O ATOM 0 H SER A 45 -3.919 5.701 3.354 1.00 3.91 H new ATOM 0 HA SER A 45 -5.725 5.878 5.435 1.00 3.31 H new ATOM 0 HB2 SER A 45 -6.037 6.625 3.031 1.00 3.27 H new ATOM 0 HB3 SER A 45 -6.148 4.945 2.547 1.00 3.27 H new ATOM 0 HG SER A 45 -7.856 5.859 4.602 1.00 3.82 H new ATOM 666 N ILE A 46 -6.122 2.937 3.971 1.00 3.06 N ATOM 667 CA ILE A 46 -6.667 1.594 4.191 1.00 2.90 C ATOM 668 C ILE A 46 -5.775 0.546 3.511 1.00 3.39 C ATOM 669 O ILE A 46 -5.026 0.883 2.602 1.00 3.76 O ATOM 670 CB ILE A 46 -8.091 1.528 3.546 1.00 2.48 C ATOM 671 CG1 ILE A 46 -8.862 2.801 3.907 1.00 2.40 C ATOM 672 CG2 ILE A 46 -8.850 0.291 4.035 1.00 2.38 C ATOM 673 CD1 ILE A 46 -10.276 2.904 3.345 1.00 2.53 C ATOM 0 H ILE A 46 -5.909 3.151 2.997 1.00 3.06 H new ATOM 0 HA ILE A 46 -6.713 1.390 5.261 1.00 2.90 H new ATOM 0 HB ILE A 46 -7.991 1.454 2.463 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -8.917 2.874 4.993 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -8.290 3.661 3.559 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -9.838 0.264 3.574 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -8.297 -0.607 3.760 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -8.956 0.334 5.119 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -10.727 3.844 3.664 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -10.238 2.870 2.256 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -10.875 2.071 3.713 1.00 2.53 H new ATOM 685 N GLN A 47 -5.874 -0.698 3.950 1.00 3.62 N ATOM 686 CA GLN A 47 -5.121 -1.822 3.394 1.00 4.26 C ATOM 687 C GLN A 47 -6.083 -2.740 2.613 1.00 4.05 C ATOM 688 O GLN A 47 -7.187 -3.040 3.071 1.00 3.59 O ATOM 689 CB GLN A 47 -4.440 -2.607 4.537 1.00 4.89 C ATOM 690 CG GLN A 47 -3.652 -3.852 4.108 1.00 5.73 C ATOM 691 CD GLN A 47 -3.087 -4.597 5.307 1.00 6.34 C ATOM 692 OE1 GLN A 47 -3.738 -5.482 5.867 1.00 6.66 O ATOM 693 NE2 GLN A 47 -1.884 -4.261 5.702 1.00 6.79 N ATOM 0 H GLN A 47 -6.491 -0.965 4.717 1.00 3.62 H new ATOM 0 HA GLN A 47 -4.351 -1.452 2.717 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -3.763 -1.934 5.063 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -5.205 -2.911 5.251 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -4.302 -4.517 3.539 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -2.838 -3.558 3.445 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -1.375 -3.524 5.215 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -1.457 -4.737 6.497 1.00 6.79 H new ATOM 702 N CYS A 48 -5.653 -3.143 1.442 1.00 4.51 N ATOM 703 CA CYS A 48 -6.414 -4.006 0.571 1.00 4.51 C ATOM 704 C CYS A 48 -6.350 -5.453 1.042 1.00 4.78 C ATOM 705 O CYS A 48 -5.292 -5.922 1.503 1.00 5.43 O ATOM 706 CB CYS A 48 -5.908 -3.896 -0.862 1.00 5.18 C ATOM 707 SG CYS A 48 -6.829 -4.872 -2.062 1.00 5.33 S ATOM 0 H CYS A 48 -4.746 -2.875 1.060 1.00 4.51 H new ATOM 0 HA CYS A 48 -7.455 -3.683 0.603 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -5.939 -2.849 -1.165 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -4.863 -4.204 -0.889 1.00 5.18 H new ATOM 0 HG CYS A 48 -8.038 -5.068 -1.626 1.00 5.33 H new ATOM 713 N LYS A 49 -7.467 -6.156 0.852 1.00 4.37 N ATOM 714 CA LYS A 49 -7.676 -7.523 1.301 1.00 4.60 C ATOM 715 C LYS A 49 -6.659 -8.488 0.714 1.00 5.45 C ATOM 716 O LYS A 49 -6.097 -9.320 1.414 1.00 5.91 O ATOM 717 CB LYS A 49 -9.005 -7.983 0.779 1.00 4.03 C ATOM 718 CG LYS A 49 -9.457 -9.277 1.386 1.00 4.13 C ATOM 719 CD LYS A 49 -10.187 -10.131 0.408 1.00 4.80 C ATOM 720 CE LYS A 49 -9.267 -10.653 -0.703 1.00 5.08 C ATOM 721 NZ LYS A 49 -10.005 -11.486 -1.677 1.00 5.64 N ATOM 0 H LYS A 49 -8.276 -5.771 0.364 1.00 4.37 H new ATOM 0 HA LYS A 49 -7.600 -7.522 2.388 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -9.752 -7.215 0.977 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -8.944 -8.097 -0.303 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -8.592 -9.820 1.766 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -10.103 -9.070 2.239 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -10.638 -10.975 0.930 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -11.001 -9.558 -0.036 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -8.806 -9.811 -1.220 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -8.459 -11.237 -0.262 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -9.351 -11.821 -2.413 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -10.424 -12.303 -1.188 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -10.760 -10.921 -2.116 1.00 5.64 H new ATOM 735 N VAL A 50 -6.469 -8.361 -0.600 1.00 5.76 N ATOM 736 CA VAL A 50 -5.687 -9.302 -1.424 1.00 6.62 C ATOM 737 C VAL A 50 -4.310 -9.628 -0.852 1.00 7.31 C ATOM 738 O VAL A 50 -3.830 -10.742 -0.991 1.00 7.94 O ATOM 739 CB VAL A 50 -5.565 -8.774 -2.888 1.00 6.99 C ATOM 740 CG1 VAL A 50 -4.908 -7.414 -2.924 1.00 6.73 C ATOM 741 CG2 VAL A 50 -4.841 -9.754 -3.801 1.00 7.56 C ATOM 0 H VAL A 50 -6.860 -7.588 -1.138 1.00 5.76 H new ATOM 0 HA VAL A 50 -6.241 -10.241 -1.419 1.00 6.62 H new ATOM 0 HB VAL A 50 -6.580 -8.674 -3.272 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -4.837 -7.072 -3.956 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -5.504 -6.707 -2.348 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -3.909 -7.481 -2.494 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -4.783 -9.339 -4.807 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -3.834 -9.929 -3.422 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -5.387 -10.697 -3.828 1.00 7.56 H new ATOM 751 N CYS A 51 -3.703 -8.675 -0.187 1.00 7.22 N ATOM 752 CA CYS A 51 -2.397 -8.890 0.324 1.00 7.91 C ATOM 753 C CYS A 51 -2.093 -7.906 1.430 1.00 7.66 C ATOM 754 O CYS A 51 -2.087 -8.277 2.605 1.00 7.62 O ATOM 755 CB CYS A 51 -1.351 -8.812 -0.830 1.00 8.65 C ATOM 756 SG CYS A 51 0.364 -9.102 -0.345 1.00 9.28 S ATOM 0 H CYS A 51 -4.099 -7.755 0.005 1.00 7.22 H new ATOM 0 HA CYS A 51 -2.340 -9.889 0.756 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -1.623 -9.541 -1.593 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -1.418 -7.827 -1.292 1.00 8.65 H new ATOM 0 HG CYS A 51 0.491 -8.911 0.935 1.00 9.28 H new ATOM 762 N MET A 52 -1.906 -6.639 1.057 1.00 7.53 N ATOM 763 CA MET A 52 -1.486 -5.596 2.019 1.00 7.36 C ATOM 764 C MET A 52 -1.371 -4.241 1.344 1.00 7.19 C ATOM 765 O MET A 52 -0.631 -3.379 1.791 1.00 7.51 O ATOM 766 CB MET A 52 -0.111 -5.962 2.594 1.00 8.14 C ATOM 767 CG MET A 52 1.000 -6.137 1.560 1.00 8.25 C ATOM 768 SD MET A 52 2.562 -6.644 2.277 1.00 9.18 S ATOM 769 CE MET A 52 3.544 -6.834 0.788 1.00 9.44 C ATOM 0 H MET A 52 -2.036 -6.303 0.103 1.00 7.53 H new ATOM 0 HA MET A 52 -2.238 -5.540 2.806 1.00 7.36 H new ATOM 0 HB2 MET A 52 0.189 -5.186 3.298 1.00 8.14 H new ATOM 0 HB3 MET A 52 -0.207 -6.888 3.161 1.00 8.14 H new ATOM 0 HG2 MET A 52 0.688 -6.878 0.824 1.00 8.25 H new ATOM 0 HG3 MET A 52 1.141 -5.197 1.026 1.00 8.25 H new ATOM 0 HE1 MET A 52 4.553 -7.148 1.055 1.00 9.44 H new ATOM 0 HE2 MET A 52 3.088 -7.586 0.145 1.00 9.44 H new ATOM 0 HE3 MET A 52 3.589 -5.883 0.258 1.00 9.44 H new ATOM 779 N GLN A 53 -2.134 -4.027 0.304 1.00 6.77 N ATOM 780 CA GLN A 53 -1.940 -2.826 -0.502 1.00 6.78 C ATOM 781 C GLN A 53 -2.685 -1.702 0.148 1.00 5.99 C ATOM 782 O GLN A 53 -3.332 -1.913 1.138 1.00 5.51 O ATOM 783 CB GLN A 53 -2.424 -3.063 -1.921 1.00 7.00 C ATOM 784 CG GLN A 53 -2.001 -4.417 -2.472 1.00 7.73 C ATOM 785 CD GLN A 53 -0.496 -4.693 -2.360 1.00 8.54 C ATOM 786 OE1 GLN A 53 -0.100 -5.297 -1.243 1.00 9.11 O flip ATOM 787 NE2 GLN A 53 0.272 -4.380 -3.244 1.00 8.65 N flip ATOM 0 H GLN A 53 -2.882 -4.646 -0.009 1.00 6.77 H new ATOM 0 HA GLN A 53 -0.882 -2.572 -0.560 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -3.511 -2.990 -1.946 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -2.037 -2.276 -2.568 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -2.544 -5.199 -1.942 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -2.295 -4.479 -3.520 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -0.078 -3.918 -4.084 1.00 8.65 H new ATOM 0 HE22 GLN A 53 1.268 -4.579 -3.148 1.00 8.65 H new ATOM 796 N THR A 54 -2.631 -0.538 -0.379 1.00 5.92 N ATOM 797 CA THR A 54 -3.266 0.528 0.303 1.00 5.23 C ATOM 798 C THR A 54 -4.089 1.406 -0.634 1.00 5.04 C ATOM 799 O THR A 54 -3.725 1.656 -1.789 1.00 5.63 O ATOM 800 CB THR A 54 -2.234 1.383 1.078 1.00 5.45 C ATOM 801 OG1 THR A 54 -2.880 2.440 1.811 1.00 4.93 O ATOM 802 CG2 THR A 54 -1.255 1.981 0.124 1.00 5.93 C ATOM 0 H THR A 54 -2.168 -0.299 -1.256 1.00 5.92 H new ATOM 0 HA THR A 54 -3.956 0.078 1.017 1.00 5.23 H new ATOM 0 HB THR A 54 -1.720 0.731 1.784 1.00 5.45 H new ATOM 0 HG1 THR A 54 -3.713 2.104 2.203 1.00 4.93 H new ATOM 0 HG21 THR A 54 -0.531 2.582 0.674 1.00 5.93 H new ATOM 0 HG22 THR A 54 -0.735 1.186 -0.410 1.00 5.93 H new ATOM 0 HG23 THR A 54 -1.783 2.613 -0.590 1.00 5.93 H new ATOM 810 N PHE A 55 -5.173 1.882 -0.105 1.00 4.34 N ATOM 811 CA PHE A 55 -6.037 2.782 -0.791 1.00 4.27 C ATOM 812 C PHE A 55 -5.873 4.153 -0.181 1.00 3.93 C ATOM 813 O PHE A 55 -5.161 4.306 0.834 1.00 3.54 O ATOM 814 CB PHE A 55 -7.495 2.327 -0.713 1.00 3.91 C ATOM 815 CG PHE A 55 -7.790 1.044 -1.436 1.00 4.29 C ATOM 816 CD1 PHE A 55 -8.138 1.072 -2.770 1.00 4.83 C ATOM 817 CD2 PHE A 55 -7.736 -0.178 -0.790 1.00 4.24 C ATOM 818 CE1 PHE A 55 -8.424 -0.091 -3.455 1.00 5.27 C ATOM 819 CE2 PHE A 55 -8.025 -1.342 -1.473 1.00 4.63 C ATOM 820 CZ PHE A 55 -8.370 -1.299 -2.806 1.00 5.13 C ATOM 0 H PHE A 55 -5.486 1.648 0.837 1.00 4.34 H new ATOM 0 HA PHE A 55 -5.769 2.806 -1.847 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -7.769 2.209 0.335 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -8.129 3.113 -1.122 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -8.187 2.019 -3.287 1.00 4.83 H new ATOM 0 HD2 PHE A 55 -7.466 -0.221 0.255 1.00 4.24 H new ATOM 0 HE1 PHE A 55 -8.690 -0.051 -4.501 1.00 5.27 H new ATOM 0 HE2 PHE A 55 -7.980 -2.291 -0.960 1.00 4.63 H new ATOM 0 HZ PHE A 55 -8.597 -2.211 -3.338 1.00 5.13 H new ATOM 830 N ILE A 56 -6.489 5.137 -0.767 1.00 4.24 N ATOM 831 CA ILE A 56 -6.348 6.490 -0.298 1.00 4.10 C ATOM 832 C ILE A 56 -7.631 6.849 0.441 1.00 3.68 C ATOM 833 O ILE A 56 -8.696 6.295 0.138 1.00 3.75 O ATOM 834 CB ILE A 56 -6.100 7.468 -1.522 1.00 4.78 C ATOM 835 CG1 ILE A 56 -5.239 8.719 -1.156 1.00 4.73 C ATOM 836 CG2 ILE A 56 -7.401 7.873 -2.240 1.00 5.23 C ATOM 837 CD1 ILE A 56 -5.744 9.614 -0.066 1.00 4.53 C ATOM 0 H ILE A 56 -7.099 5.030 -1.577 1.00 4.24 H new ATOM 0 HA ILE A 56 -5.493 6.586 0.371 1.00 4.10 H new ATOM 0 HB ILE A 56 -5.511 6.883 -2.228 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -4.246 8.372 -0.872 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -5.121 9.321 -2.057 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -7.167 8.542 -3.068 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -7.898 6.982 -2.623 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -8.061 8.382 -1.538 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -5.047 10.439 0.080 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -6.721 10.009 -0.343 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -5.832 9.046 0.860 1.00 4.53 H new ATOM 849 N CYS A 57 -7.530 7.698 1.440 1.00 3.44 N ATOM 850 CA CYS A 57 -8.705 8.142 2.151 1.00 3.38 C ATOM 851 C CYS A 57 -9.528 9.092 1.277 1.00 3.93 C ATOM 852 O CYS A 57 -9.421 10.319 1.367 1.00 4.21 O ATOM 853 CB CYS A 57 -8.357 8.782 3.501 1.00 3.28 C ATOM 854 SG CYS A 57 -9.786 9.256 4.508 1.00 4.03 S ATOM 0 H CYS A 57 -6.651 8.092 1.776 1.00 3.44 H new ATOM 0 HA CYS A 57 -9.311 7.263 2.372 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -7.744 8.084 4.071 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -7.747 9.667 3.321 1.00 3.28 H new ATOM 0 HG CYS A 57 -9.375 9.783 5.623 1.00 4.03 H new ATOM 860 N THR A 58 -10.247 8.507 0.356 1.00 4.31 N ATOM 861 CA THR A 58 -11.156 9.242 -0.468 1.00 5.03 C ATOM 862 C THR A 58 -12.557 9.125 0.124 1.00 5.13 C ATOM 863 O THR A 58 -13.488 9.821 -0.287 1.00 5.79 O ATOM 864 CB THR A 58 -11.131 8.709 -1.946 1.00 5.61 C ATOM 865 OG1 THR A 58 -12.026 9.456 -2.777 1.00 6.01 O ATOM 866 CG2 THR A 58 -11.487 7.223 -2.018 1.00 5.89 C ATOM 0 H THR A 58 -10.215 7.507 0.160 1.00 4.31 H new ATOM 0 HA THR A 58 -10.855 10.289 -0.495 1.00 5.03 H new ATOM 0 HB THR A 58 -10.112 8.838 -2.311 1.00 5.61 H new ATOM 0 HG1 THR A 58 -12.741 9.839 -2.227 1.00 6.01 H new ATOM 0 HG21 THR A 58 -11.459 6.892 -3.056 1.00 5.89 H new ATOM 0 HG22 THR A 58 -10.768 6.648 -1.434 1.00 5.89 H new ATOM 0 HG23 THR A 58 -12.488 7.069 -1.615 1.00 5.89 H new ATOM 874 N THR A 59 -12.694 8.228 1.086 1.00 4.66 N ATOM 875 CA THR A 59 -13.945 7.977 1.760 1.00 4.98 C ATOM 876 C THR A 59 -13.610 7.253 3.047 1.00 4.60 C ATOM 877 O THR A 59 -12.586 6.573 3.123 1.00 4.34 O ATOM 878 CB THR A 59 -14.925 7.098 0.882 1.00 5.47 C ATOM 879 OG1 THR A 59 -15.130 7.705 -0.408 1.00 6.19 O ATOM 880 CG2 THR A 59 -16.296 6.948 1.563 1.00 5.90 C ATOM 0 H THR A 59 -11.925 7.648 1.421 1.00 4.66 H new ATOM 0 HA THR A 59 -14.459 8.920 1.949 1.00 4.98 H new ATOM 0 HB THR A 59 -14.463 6.117 0.768 1.00 5.47 H new ATOM 0 HG1 THR A 59 -14.843 8.642 -0.378 1.00 6.19 H new ATOM 0 HG21 THR A 59 -16.949 6.339 0.937 1.00 5.90 H new ATOM 0 HG22 THR A 59 -16.170 6.466 2.532 1.00 5.90 H new ATOM 0 HG23 THR A 59 -16.742 7.932 1.703 1.00 5.90 H new ATOM 888 N SER A 60 -14.421 7.432 4.047 1.00 4.93 N ATOM 889 CA SER A 60 -14.245 6.791 5.286 1.00 5.08 C ATOM 890 C SER A 60 -15.000 5.475 5.180 1.00 4.91 C ATOM 891 O SER A 60 -16.164 5.484 4.739 1.00 5.44 O ATOM 892 CB SER A 60 -14.872 7.692 6.358 1.00 5.82 C ATOM 893 OG SER A 60 -14.414 9.031 6.199 1.00 6.47 O ATOM 0 H SER A 60 -15.236 8.044 4.008 1.00 4.93 H new ATOM 0 HA SER A 60 -13.201 6.611 5.542 1.00 5.08 H new ATOM 0 HB2 SER A 60 -15.959 7.659 6.282 1.00 5.82 H new ATOM 0 HB3 SER A 60 -14.611 7.325 7.351 1.00 5.82 H new ATOM 0 HG SER A 60 -14.820 9.599 6.886 1.00 6.47 H new ATOM 899 N GLU A 61 -14.369 4.355 5.554 1.00 4.39 N ATOM 900 CA GLU A 61 -15.005 3.030 5.428 1.00 4.24 C ATOM 901 C GLU A 61 -16.367 2.973 6.070 1.00 4.81 C ATOM 902 O GLU A 61 -17.201 2.251 5.634 1.00 4.86 O ATOM 903 CB GLU A 61 -14.166 1.906 5.993 1.00 4.06 C ATOM 904 CG GLU A 61 -12.923 1.575 5.221 1.00 4.21 C ATOM 905 CD GLU A 61 -12.305 0.311 5.743 1.00 4.27 C ATOM 906 OE1 GLU A 61 -11.558 0.366 6.713 1.00 4.34 O ATOM 907 OE2 GLU A 61 -12.609 -0.762 5.192 1.00 4.60 O ATOM 0 H GLU A 61 -13.427 4.335 5.944 1.00 4.39 H new ATOM 0 HA GLU A 61 -15.105 2.888 4.352 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -13.881 2.166 7.012 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -14.784 1.010 6.054 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -13.163 1.460 4.164 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -12.210 2.395 5.299 1.00 4.21 H new ATOM 914 N VAL A 62 -16.578 3.748 7.097 1.00 5.34 N ATOM 915 CA VAL A 62 -17.850 3.781 7.791 1.00 6.05 C ATOM 916 C VAL A 62 -19.002 4.174 6.850 1.00 6.40 C ATOM 917 O VAL A 62 -20.091 3.613 6.942 1.00 6.81 O ATOM 918 CB VAL A 62 -17.778 4.735 8.981 1.00 6.66 C ATOM 919 CG1 VAL A 62 -19.114 4.836 9.683 1.00 7.23 C ATOM 920 CG2 VAL A 62 -16.713 4.244 9.930 1.00 7.09 C ATOM 0 H VAL A 62 -15.876 4.379 7.483 1.00 5.34 H new ATOM 0 HA VAL A 62 -18.057 2.775 8.156 1.00 6.05 H new ATOM 0 HB VAL A 62 -17.524 5.734 8.626 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -19.031 5.522 10.526 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -19.865 5.207 8.985 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -19.410 3.851 10.045 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -16.650 4.916 10.786 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -16.967 3.241 10.274 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -15.752 4.219 9.417 1.00 7.09 H new ATOM 930 N LYS A 63 -18.739 5.088 5.917 1.00 6.35 N ATOM 931 CA LYS A 63 -19.770 5.535 4.985 1.00 6.86 C ATOM 932 C LYS A 63 -20.047 4.393 4.001 1.00 6.61 C ATOM 933 O LYS A 63 -21.171 4.182 3.535 1.00 7.11 O ATOM 934 CB LYS A 63 -19.284 6.862 4.307 1.00 7.01 C ATOM 935 CG LYS A 63 -20.297 7.642 3.430 1.00 7.83 C ATOM 936 CD LYS A 63 -20.574 6.989 2.086 1.00 8.08 C ATOM 937 CE LYS A 63 -21.559 7.826 1.286 1.00 8.93 C ATOM 938 NZ LYS A 63 -21.761 7.313 -0.086 1.00 9.36 N ATOM 0 H LYS A 63 -17.829 5.530 5.788 1.00 6.35 H new ATOM 0 HA LYS A 63 -20.714 5.766 5.478 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -18.938 7.532 5.094 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -18.419 6.624 3.688 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -21.235 7.741 3.976 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -19.918 8.650 3.263 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -19.644 6.879 1.529 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -20.976 5.987 2.237 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -22.517 7.848 1.806 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -21.200 8.854 1.236 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -22.441 7.920 -0.587 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -20.854 7.316 -0.595 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -22.130 6.342 -0.043 1.00 9.36 H new ATOM 952 N CYS A 64 -19.019 3.623 3.753 1.00 5.90 N ATOM 953 CA CYS A 64 -19.113 2.473 2.910 1.00 5.63 C ATOM 954 C CYS A 64 -19.711 1.282 3.671 1.00 5.60 C ATOM 955 O CYS A 64 -20.322 0.412 3.075 1.00 5.71 O ATOM 956 CB CYS A 64 -17.728 2.128 2.373 1.00 4.97 C ATOM 957 SG CYS A 64 -16.950 3.468 1.436 1.00 4.95 S ATOM 0 H CYS A 64 -18.088 3.783 4.137 1.00 5.90 H new ATOM 0 HA CYS A 64 -19.777 2.698 2.076 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -17.082 1.859 3.209 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -17.805 1.248 1.734 1.00 4.97 H new ATOM 0 HG CYS A 64 -15.779 3.085 1.022 1.00 4.95 H new ATOM 963 N ARG A 65 -19.554 1.278 5.008 1.00 5.62 N ATOM 964 CA ARG A 65 -20.067 0.199 5.829 1.00 5.84 C ATOM 965 C ARG A 65 -21.565 0.129 5.792 1.00 6.60 C ATOM 966 O ARG A 65 -22.126 -0.940 5.539 1.00 6.69 O ATOM 967 CB ARG A 65 -19.522 0.196 7.278 1.00 5.99 C ATOM 968 CG ARG A 65 -18.046 -0.078 7.358 1.00 5.98 C ATOM 969 CD ARG A 65 -17.597 -0.358 8.769 1.00 6.32 C ATOM 970 NE ARG A 65 -17.914 0.716 9.720 1.00 6.70 N ATOM 971 CZ ARG A 65 -17.471 0.734 10.990 1.00 7.13 C ATOM 972 NH1 ARG A 65 -16.725 -0.272 11.443 1.00 7.25 N ATOM 973 NH2 ARG A 65 -17.787 1.739 11.806 1.00 7.69 N ATOM 0 H ARG A 65 -19.076 2.014 5.528 1.00 5.62 H new ATOM 0 HA ARG A 65 -19.683 -0.715 5.376 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -19.731 1.161 7.739 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -20.056 -0.557 7.858 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -17.801 -0.930 6.724 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -17.497 0.778 6.967 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -18.063 -1.282 9.111 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -16.520 -0.525 8.771 1.00 6.32 H new ATOM 0 HE ARG A 65 -18.500 1.487 9.401 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -16.492 -1.051 10.828 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -16.387 -0.263 12.405 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -18.370 2.505 11.469 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -17.445 1.742 12.767 1.00 7.69 H new ATOM 987 N GLU A 66 -22.227 1.269 5.999 1.00 7.20 N ATOM 988 CA GLU A 66 -23.682 1.289 5.927 1.00 8.03 C ATOM 989 C GLU A 66 -24.128 0.942 4.521 1.00 8.03 C ATOM 990 O GLU A 66 -25.078 0.205 4.331 1.00 8.42 O ATOM 991 CB GLU A 66 -24.279 2.647 6.341 1.00 8.67 C ATOM 992 CG GLU A 66 -23.742 3.837 5.552 1.00 8.45 C ATOM 993 CD GLU A 66 -24.569 5.081 5.741 1.00 9.17 C ATOM 994 OE1 GLU A 66 -24.440 5.739 6.799 1.00 9.78 O ATOM 995 OE2 GLU A 66 -25.354 5.407 4.823 1.00 9.24 O ATOM 0 H GLU A 66 -21.790 2.166 6.212 1.00 7.20 H new ATOM 0 HA GLU A 66 -24.050 0.547 6.635 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -25.362 2.606 6.222 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -24.081 2.810 7.400 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -22.716 4.038 5.859 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -23.714 3.582 4.493 1.00 8.45 H new ATOM 1002 N HIS A 67 -23.394 1.459 3.531 1.00 7.64 N ATOM 1003 CA HIS A 67 -23.693 1.204 2.134 1.00 7.74 C ATOM 1004 C HIS A 67 -23.560 -0.312 1.800 1.00 7.19 C ATOM 1005 O HIS A 67 -24.274 -0.840 0.938 1.00 7.42 O ATOM 1006 CB HIS A 67 -22.766 2.066 1.251 1.00 7.65 C ATOM 1007 CG HIS A 67 -22.973 1.946 -0.233 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -23.692 2.858 -0.972 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -22.518 1.024 -1.118 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -23.664 2.503 -2.246 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -22.961 1.395 -2.348 1.00 8.28 N ATOM 0 H HIS A 67 -22.584 2.060 3.682 1.00 7.64 H new ATOM 0 HA HIS A 67 -24.727 1.481 1.930 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -22.897 3.111 1.533 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -21.733 1.802 1.477 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -21.916 0.157 -0.888 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -24.136 3.031 -3.061 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -22.777 0.892 -3.216 1.00 8.28 H new ATOM 1020 N ALA A 68 -22.671 -0.986 2.496 1.00 6.53 N ATOM 1021 CA ALA A 68 -22.438 -2.401 2.301 1.00 6.01 C ATOM 1022 C ALA A 68 -23.513 -3.223 2.954 1.00 6.43 C ATOM 1023 O ALA A 68 -24.095 -4.082 2.314 1.00 6.43 O ATOM 1024 CB ALA A 68 -21.091 -2.794 2.845 1.00 5.28 C ATOM 0 H ALA A 68 -22.086 -0.566 3.218 1.00 6.53 H new ATOM 0 HA ALA A 68 -22.459 -2.596 1.229 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -20.933 -3.861 2.690 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -20.312 -2.233 2.328 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -21.051 -2.573 3.912 1.00 5.28 H new ATOM 1030 N GLU A 69 -23.804 -2.961 4.208 1.00 6.88 N ATOM 1031 CA GLU A 69 -24.809 -3.734 4.916 1.00 7.44 C ATOM 1032 C GLU A 69 -26.210 -3.460 4.384 1.00 8.10 C ATOM 1033 O GLU A 69 -27.128 -4.254 4.575 1.00 8.50 O ATOM 1034 CB GLU A 69 -24.687 -3.558 6.433 1.00 7.93 C ATOM 1035 CG GLU A 69 -24.725 -2.128 6.918 1.00 7.64 C ATOM 1036 CD GLU A 69 -24.546 -2.049 8.413 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -23.445 -2.374 8.910 1.00 7.78 O ATOM 1038 OE2 GLU A 69 -25.506 -1.630 9.117 1.00 7.77 O ATOM 0 H GLU A 69 -23.364 -2.224 4.759 1.00 6.88 H new ATOM 0 HA GLU A 69 -24.620 -4.790 4.720 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -25.495 -4.110 6.913 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -23.752 -4.012 6.762 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -23.940 -1.554 6.425 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -25.675 -1.673 6.639 1.00 7.64 H new ATOM 1045 N ALA A 70 -26.341 -2.357 3.681 1.00 8.29 N ATOM 1046 CA ALA A 70 -27.577 -1.971 3.039 1.00 8.98 C ATOM 1047 C ALA A 70 -27.823 -2.788 1.775 1.00 8.74 C ATOM 1048 O ALA A 70 -28.943 -2.810 1.255 1.00 9.31 O ATOM 1049 CB ALA A 70 -27.509 -0.511 2.647 1.00 9.41 C ATOM 0 H ALA A 70 -25.580 -1.693 3.537 1.00 8.29 H new ATOM 0 HA ALA A 70 -28.388 -2.149 3.745 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -28.441 -0.220 2.163 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -27.358 0.098 3.538 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -26.679 -0.358 1.957 1.00 9.41 H new ATOM 1055 N LYS A 71 -26.776 -3.425 1.259 1.00 7.94 N ATOM 1056 CA LYS A 71 -26.872 -4.146 -0.006 1.00 7.72 C ATOM 1057 C LYS A 71 -26.144 -5.468 0.059 1.00 7.00 C ATOM 1058 O LYS A 71 -26.756 -6.505 0.191 1.00 7.10 O ATOM 1059 CB LYS A 71 -26.306 -3.282 -1.150 1.00 7.70 C ATOM 1060 CG LYS A 71 -27.027 -1.955 -1.340 1.00 8.55 C ATOM 1061 CD LYS A 71 -28.474 -2.170 -1.782 1.00 9.28 C ATOM 1062 CE LYS A 71 -29.265 -0.867 -1.875 1.00 10.04 C ATOM 1063 NZ LYS A 71 -29.392 -0.186 -0.564 1.00 10.32 N ATOM 0 H LYS A 71 -25.855 -3.457 1.695 1.00 7.94 H new ATOM 0 HA LYS A 71 -27.925 -4.353 -0.199 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -25.252 -3.086 -0.956 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -26.359 -3.849 -2.080 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -27.009 -1.392 -0.407 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -26.502 -1.356 -2.084 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -28.483 -2.665 -2.753 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -28.968 -2.840 -1.078 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -28.775 -0.198 -2.583 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -30.259 -1.076 -2.270 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -30.326 0.266 -0.497 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -29.289 -0.883 0.201 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -28.650 0.537 -0.475 1.00 10.32 H new ATOM 1077 N HIS A 72 -24.820 -5.392 0.031 1.00 6.33 N ATOM 1078 CA HIS A 72 -23.905 -6.553 0.041 1.00 5.62 C ATOM 1079 C HIS A 72 -24.318 -7.709 -0.883 1.00 5.65 C ATOM 1080 O HIS A 72 -24.624 -8.795 -0.420 1.00 5.60 O ATOM 1081 CB HIS A 72 -23.526 -7.056 1.478 1.00 5.47 C ATOM 1082 CG HIS A 72 -24.682 -7.559 2.338 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -25.003 -8.898 2.463 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -25.566 -6.890 3.128 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -26.027 -9.032 3.281 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -26.391 -7.828 3.701 1.00 7.47 N ATOM 0 H HIS A 72 -24.327 -4.500 -0.000 1.00 6.33 H new ATOM 0 HA HIS A 72 -22.992 -6.147 -0.394 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -22.796 -7.860 1.379 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -23.033 -6.241 2.008 1.00 5.47 H new ATOM 0 HD2 HIS A 72 -25.611 -5.821 3.277 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -26.492 -9.965 3.562 1.00 7.21 H new ATOM 0 HE2 HIS A 72 -27.158 -7.630 4.344 1.00 7.47 H new ATOM 1095 N PRO A 73 -24.365 -7.478 -2.196 1.00 5.90 N ATOM 1096 CA PRO A 73 -24.717 -8.524 -3.129 1.00 6.06 C ATOM 1097 C PRO A 73 -23.568 -9.487 -3.453 1.00 5.49 C ATOM 1098 O PRO A 73 -23.654 -10.690 -3.171 1.00 5.49 O ATOM 1099 CB PRO A 73 -25.191 -7.767 -4.373 1.00 6.60 C ATOM 1100 CG PRO A 73 -24.514 -6.431 -4.318 1.00 6.81 C ATOM 1101 CD PRO A 73 -24.168 -6.166 -2.869 1.00 6.21 C ATOM 0 HA PRO A 73 -25.478 -9.181 -2.708 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -24.924 -8.304 -5.283 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -26.275 -7.657 -4.374 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -23.615 -6.429 -4.935 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -25.169 -5.651 -4.706 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -23.141 -5.815 -2.763 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -24.813 -5.399 -2.440 1.00 6.21 H new ATOM 1109 N LYS A 74 -22.482 -8.976 -4.008 1.00 5.12 N ATOM 1110 CA LYS A 74 -21.432 -9.854 -4.456 1.00 4.75 C ATOM 1111 C LYS A 74 -20.083 -9.145 -4.568 1.00 4.46 C ATOM 1112 O LYS A 74 -19.862 -8.311 -5.444 1.00 4.75 O ATOM 1113 CB LYS A 74 -21.879 -10.548 -5.779 1.00 5.23 C ATOM 1114 CG LYS A 74 -22.304 -9.583 -6.899 1.00 5.74 C ATOM 1115 CD LYS A 74 -22.930 -10.310 -8.111 1.00 6.36 C ATOM 1116 CE LYS A 74 -24.239 -11.042 -7.741 1.00 6.91 C ATOM 1117 NZ LYS A 74 -24.895 -11.685 -8.915 1.00 7.32 N ATOM 0 H LYS A 74 -22.312 -7.981 -4.154 1.00 5.12 H new ATOM 0 HA LYS A 74 -21.269 -10.627 -3.705 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -21.059 -11.167 -6.143 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -22.711 -11.217 -5.559 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -23.022 -8.866 -6.501 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -21.436 -9.014 -7.231 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -23.131 -9.587 -8.902 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -22.214 -11.029 -8.511 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -24.025 -11.802 -6.990 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -24.931 -10.332 -7.288 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -25.767 -12.161 -8.608 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -25.127 -10.960 -9.623 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -24.249 -12.384 -9.334 1.00 7.32 H new ATOM 1131 N ALA A 75 -19.208 -9.455 -3.645 1.00 4.19 N ATOM 1132 CA ALA A 75 -17.853 -8.906 -3.666 1.00 4.02 C ATOM 1133 C ALA A 75 -16.957 -9.751 -4.562 1.00 4.43 C ATOM 1134 O ALA A 75 -16.391 -10.738 -4.117 1.00 4.52 O ATOM 1135 CB ALA A 75 -17.257 -8.779 -2.262 1.00 3.36 C ATOM 0 H ALA A 75 -19.398 -10.084 -2.865 1.00 4.19 H new ATOM 0 HA ALA A 75 -17.914 -7.897 -4.075 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -16.250 -8.367 -2.330 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -17.880 -8.117 -1.661 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -17.216 -9.763 -1.794 1.00 3.36 H new ATOM 1141 N ASP A 76 -16.900 -9.398 -5.845 1.00 5.01 N ATOM 1142 CA ASP A 76 -16.099 -10.154 -6.837 1.00 5.63 C ATOM 1143 C ASP A 76 -14.947 -9.329 -7.370 1.00 5.81 C ATOM 1144 O ASP A 76 -13.801 -9.550 -7.022 1.00 5.63 O ATOM 1145 CB ASP A 76 -16.975 -10.619 -7.987 1.00 6.39 C ATOM 1146 CG ASP A 76 -16.205 -11.436 -9.025 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -15.964 -12.632 -8.783 1.00 6.80 O ATOM 1148 OD2 ASP A 76 -15.850 -10.886 -10.074 1.00 6.82 O ATOM 0 H ASP A 76 -17.395 -8.595 -6.233 1.00 5.01 H new ATOM 0 HA ASP A 76 -15.685 -11.023 -6.326 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -17.795 -11.220 -7.593 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -17.421 -9.751 -8.472 1.00 6.39 H new ATOM 1153 N VAL A 77 -15.249 -8.346 -8.200 1.00 6.30 N ATOM 1154 CA VAL A 77 -14.212 -7.447 -8.694 1.00 6.58 C ATOM 1155 C VAL A 77 -13.866 -6.438 -7.599 1.00 5.93 C ATOM 1156 O VAL A 77 -12.851 -5.760 -7.639 1.00 6.00 O ATOM 1157 CB VAL A 77 -14.640 -6.734 -9.995 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -14.966 -7.763 -11.066 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -15.825 -5.809 -9.757 1.00 7.55 C ATOM 0 H VAL A 77 -16.189 -8.149 -8.544 1.00 6.30 H new ATOM 0 HA VAL A 77 -13.327 -8.034 -8.941 1.00 6.58 H new ATOM 0 HB VAL A 77 -13.809 -6.118 -10.337 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -15.267 -7.253 -11.981 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -14.085 -8.374 -11.264 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -15.780 -8.401 -10.722 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -16.101 -5.323 -10.693 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -16.670 -6.389 -9.386 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -15.554 -5.052 -9.021 1.00 7.55 H new ATOM 1169 N VAL A 78 -14.740 -6.386 -6.611 1.00 5.38 N ATOM 1170 CA VAL A 78 -14.542 -5.577 -5.441 1.00 4.74 C ATOM 1171 C VAL A 78 -14.159 -6.484 -4.267 1.00 4.00 C ATOM 1172 O VAL A 78 -14.122 -6.055 -3.129 1.00 3.42 O ATOM 1173 CB VAL A 78 -15.821 -4.744 -5.080 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -16.230 -3.829 -6.224 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -16.986 -5.639 -4.668 1.00 4.70 C ATOM 0 H VAL A 78 -15.614 -6.913 -6.606 1.00 5.38 H new ATOM 0 HA VAL A 78 -13.742 -4.867 -5.648 1.00 4.74 H new ATOM 0 HB VAL A 78 -15.560 -4.123 -4.223 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -17.120 -3.267 -5.940 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -15.418 -3.136 -6.444 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -16.446 -4.427 -7.109 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -17.851 -5.022 -4.426 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -17.237 -6.310 -5.489 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -16.703 -6.225 -3.794 1.00 4.70 H new ATOM 1185 N ALA A 79 -13.855 -7.765 -4.571 1.00 4.18 N ATOM 1186 CA ALA A 79 -13.455 -8.745 -3.530 1.00 3.76 C ATOM 1187 C ALA A 79 -12.188 -8.327 -2.811 1.00 3.69 C ATOM 1188 O ALA A 79 -11.890 -8.814 -1.731 1.00 3.56 O ATOM 1189 CB ALA A 79 -13.255 -10.124 -4.129 1.00 4.24 C ATOM 0 H ALA A 79 -13.878 -8.144 -5.518 1.00 4.18 H new ATOM 0 HA ALA A 79 -14.269 -8.776 -2.806 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -12.962 -10.822 -3.345 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -14.186 -10.461 -4.586 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -12.473 -10.081 -4.887 1.00 4.24 H new ATOM 1195 N CYS A 80 -11.454 -7.434 -3.411 1.00 4.00 N ATOM 1196 CA CYS A 80 -10.245 -6.920 -2.843 1.00 4.07 C ATOM 1197 C CYS A 80 -10.538 -5.899 -1.746 1.00 3.33 C ATOM 1198 O CYS A 80 -9.640 -5.525 -0.980 1.00 3.38 O ATOM 1199 CB CYS A 80 -9.399 -6.328 -3.942 1.00 4.73 C ATOM 1200 SG CYS A 80 -8.909 -7.508 -5.224 1.00 5.60 S ATOM 0 H CYS A 80 -11.684 -7.038 -4.322 1.00 4.00 H new ATOM 0 HA CYS A 80 -9.694 -7.734 -2.371 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -9.950 -5.511 -4.408 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -8.501 -5.896 -3.500 1.00 4.73 H new ATOM 0 HG CYS A 80 -8.189 -6.901 -6.120 1.00 5.60 H new ATOM 1206 N PHE A 81 -11.766 -5.459 -1.676 1.00 2.86 N ATOM 1207 CA PHE A 81 -12.197 -4.584 -0.620 1.00 2.27 C ATOM 1208 C PHE A 81 -13.716 -4.847 -0.414 1.00 2.17 C ATOM 1209 O PHE A 81 -14.566 -4.063 -0.861 1.00 2.52 O ATOM 1210 CB PHE A 81 -11.931 -3.113 -1.020 1.00 2.41 C ATOM 1211 CG PHE A 81 -11.900 -2.116 0.119 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -12.672 -2.273 1.242 1.00 3.50 C ATOM 1213 CD2 PHE A 81 -11.092 -0.991 0.022 1.00 3.67 C ATOM 1214 CE1 PHE A 81 -12.630 -1.345 2.248 1.00 4.57 C ATOM 1215 CE2 PHE A 81 -11.053 -0.063 1.024 1.00 4.68 C ATOM 1216 CZ PHE A 81 -11.826 -0.238 2.137 1.00 5.13 C ATOM 0 H PHE A 81 -12.495 -5.697 -2.349 1.00 2.86 H new ATOM 0 HA PHE A 81 -11.654 -4.770 0.306 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -10.977 -3.066 -1.545 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -12.700 -2.804 -1.728 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -13.317 -3.134 1.333 1.00 3.50 H new ATOM 0 HD2 PHE A 81 -10.485 -0.847 -0.859 1.00 3.67 H new ATOM 0 HE1 PHE A 81 -13.233 -1.485 3.133 1.00 4.57 H new ATOM 0 HE2 PHE A 81 -10.415 0.804 0.937 1.00 4.68 H new ATOM 0 HZ PHE A 81 -11.804 0.495 2.930 1.00 5.13 H new ATOM 1226 N PRO A 82 -14.080 -5.994 0.235 1.00 2.09 N ATOM 1227 CA PRO A 82 -15.492 -6.453 0.375 1.00 2.39 C ATOM 1228 C PRO A 82 -16.354 -5.570 1.270 1.00 2.74 C ATOM 1229 O PRO A 82 -17.478 -5.942 1.614 1.00 3.27 O ATOM 1230 CB PRO A 82 -15.363 -7.841 1.014 1.00 2.47 C ATOM 1231 CG PRO A 82 -13.943 -8.233 0.805 1.00 2.41 C ATOM 1232 CD PRO A 82 -13.154 -6.959 0.862 1.00 2.19 C ATOM 0 HA PRO A 82 -15.988 -6.434 -0.595 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -15.612 -7.811 2.075 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -16.042 -8.555 0.547 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -13.613 -8.932 1.574 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -13.812 -8.731 -0.156 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -12.905 -6.679 1.886 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -12.214 -7.037 0.315 1.00 2.19 H new ATOM 1240 N HIS A 83 -15.845 -4.433 1.656 1.00 2.68 N ATOM 1241 CA HIS A 83 -16.630 -3.478 2.427 1.00 3.26 C ATOM 1242 C HIS A 83 -17.326 -2.520 1.467 1.00 3.66 C ATOM 1243 O HIS A 83 -18.111 -1.688 1.879 1.00 4.25 O ATOM 1244 CB HIS A 83 -15.759 -2.659 3.417 1.00 3.25 C ATOM 1245 CG HIS A 83 -14.991 -3.444 4.456 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -13.840 -2.987 5.058 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -15.225 -4.640 4.991 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -13.402 -3.871 5.914 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -14.223 -4.898 5.894 1.00 4.19 N ATOM 0 H HIS A 83 -14.891 -4.135 1.455 1.00 2.68 H new ATOM 0 HA HIS A 83 -17.355 -4.042 3.014 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -15.046 -2.073 2.838 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -16.407 -1.952 3.935 1.00 3.25 H new ATOM 0 HD1 HIS A 83 -13.395 -2.090 4.864 1.00 3.86 H new ATOM 0 HD2 HIS A 83 -16.054 -5.291 4.757 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -12.520 -3.775 6.530 1.00 4.24 H new ATOM 1258 N LEU A 84 -17.027 -2.659 0.170 1.00 3.56 N ATOM 1259 CA LEU A 84 -17.542 -1.733 -0.848 1.00 4.20 C ATOM 1260 C LEU A 84 -18.372 -2.491 -1.890 1.00 4.81 C ATOM 1261 O LEU A 84 -18.562 -1.989 -2.987 1.00 5.47 O ATOM 1262 CB LEU A 84 -16.360 -1.108 -1.590 1.00 4.05 C ATOM 1263 CG LEU A 84 -15.151 -0.672 -0.756 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -14.103 -0.059 -1.668 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -15.528 0.300 0.362 1.00 3.49 C ATOM 0 H LEU A 84 -16.433 -3.401 -0.200 1.00 3.56 H new ATOM 0 HA LEU A 84 -18.154 -0.980 -0.351 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -16.014 -1.825 -2.335 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -16.726 -0.236 -2.132 1.00 4.05 H new ATOM 0 HG LEU A 84 -14.745 -1.559 -0.270 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -13.242 0.252 -1.076 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -13.788 -0.796 -2.407 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -14.525 0.808 -2.177 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -14.634 0.576 0.921 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -15.977 1.195 -0.070 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -16.243 -0.177 1.033 1.00 3.49 H new