USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=16 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 58 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 59 THR OG1 : rot 180:sc= -0.0467 USER MOD Set 2.1: A 45 SER OG : rot -73:sc= 1.23 USER MOD Set 2.2: A 57 CYS SG : rot 48:sc= 0.874 USER MOD Single : A 44 MET CE :methyl 162:sc= -0.175 (180deg=-0.787) USER MOD Single : A 47 GLN : amide:sc= -2.57 X(o=-2.6,f=-2.7) USER MOD Single : A 48 CYS SG : rot -161:sc= -4.89! 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 168:sc= -0.0422 (180deg=-0.268) USER MOD Single : A 53 GLN : amide:sc= -2.01 K(o=-2,f=-0.11) USER MOD Single : A 54 THR OG1 : rot 53:sc= 1.23 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 176:sc= 0.765 (180deg=0.64) USER MOD Single : A 64 CYS SG : rot 96:sc= -2.52! USER MOD Single : A 67 HIS : no HD1:sc= -0.13 X(o=-0.13,f=-0.015) USER MOD Single : A 71 LYS NZ :NH3+ -144:sc= 0.261 (180deg=-0.54) USER MOD Single : A 72 HIS : no HE2:sc= -0.636 X(o=-0.64,f=-0.94) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 CYS SG : rot 143:sc= 0.326 USER MOD Single : A 83 HIS : no HE2:sc= 0.0307 X(o=0.031,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -2.402 3.356 4.795 1.00 5.27 N ATOM 639 CA MET A 44 -2.683 2.044 4.089 1.00 5.14 C ATOM 640 C MET A 44 -4.027 1.966 3.331 1.00 4.41 C ATOM 641 O MET A 44 -4.171 1.161 2.411 1.00 4.57 O ATOM 642 CB MET A 44 -2.434 0.788 4.958 1.00 5.83 C ATOM 643 CG MET A 44 -3.368 0.584 6.137 1.00 6.40 C ATOM 644 SD MET A 44 -2.996 -0.917 7.060 1.00 6.97 S ATOM 645 CE MET A 44 -1.312 -0.573 7.598 1.00 7.62 C ATOM 0 HA MET A 44 -1.922 2.039 3.309 1.00 5.14 H new ATOM 0 HB2 MET A 44 -2.499 -0.090 4.315 1.00 5.83 H new ATOM 0 HB3 MET A 44 -1.412 0.831 5.336 1.00 5.83 H new ATOM 0 HG2 MET A 44 -3.299 1.443 6.804 1.00 6.40 H new ATOM 0 HG3 MET A 44 -4.396 0.541 5.778 1.00 6.40 H new ATOM 0 HE1 MET A 44 -1.052 -1.233 8.426 1.00 7.62 H new ATOM 0 HE2 MET A 44 -0.624 -0.742 6.770 1.00 7.62 H new ATOM 0 HE3 MET A 44 -1.239 0.464 7.925 1.00 7.62 H new ATOM 655 N SER A 45 -4.972 2.786 3.734 1.00 3.91 N ATOM 656 CA SER A 45 -6.241 2.929 3.129 1.00 3.31 C ATOM 657 C SER A 45 -7.192 1.728 3.321 1.00 3.15 C ATOM 658 O SER A 45 -7.762 1.558 4.400 1.00 3.30 O ATOM 659 CB SER A 45 -6.115 3.345 1.675 1.00 3.27 C ATOM 660 OG SER A 45 -5.378 4.559 1.527 1.00 3.82 O ATOM 0 H SER A 45 -4.850 3.398 4.541 1.00 3.91 H new ATOM 0 HA SER A 45 -6.729 3.738 3.672 1.00 3.31 H new ATOM 0 HB2 SER A 45 -5.623 2.552 1.112 1.00 3.27 H new ATOM 0 HB3 SER A 45 -7.109 3.470 1.246 1.00 3.27 H new ATOM 0 HG SER A 45 -5.926 5.313 1.829 1.00 3.82 H new ATOM 666 N ILE A 46 -7.314 0.883 2.299 1.00 3.06 N ATOM 667 CA ILE A 46 -8.294 -0.201 2.295 1.00 2.90 C ATOM 668 C ILE A 46 -7.634 -1.510 1.836 1.00 3.39 C ATOM 669 O ILE A 46 -6.704 -1.483 1.044 1.00 3.76 O ATOM 670 CB ILE A 46 -9.485 0.157 1.325 1.00 2.48 C ATOM 671 CG1 ILE A 46 -10.186 1.460 1.763 1.00 2.40 C ATOM 672 CG2 ILE A 46 -10.501 -0.986 1.225 1.00 2.38 C ATOM 673 CD1 ILE A 46 -11.334 1.896 0.860 1.00 2.53 C ATOM 0 H ILE A 46 -6.741 0.930 1.456 1.00 3.06 H new ATOM 0 HA ILE A 46 -8.677 -0.331 3.307 1.00 2.90 H new ATOM 0 HB ILE A 46 -9.055 0.309 0.335 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -10.567 1.330 2.776 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -9.447 2.260 1.801 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -11.305 -0.700 0.547 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -10.007 -1.880 0.844 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -10.914 -1.193 2.212 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -11.768 2.820 1.243 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -10.959 2.063 -0.150 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -12.097 1.118 0.840 1.00 2.53 H new ATOM 685 N GLN A 47 -8.106 -2.634 2.347 1.00 3.62 N ATOM 686 CA GLN A 47 -7.614 -3.963 1.968 1.00 4.26 C ATOM 687 C GLN A 47 -8.687 -4.711 1.171 1.00 4.05 C ATOM 688 O GLN A 47 -9.868 -4.572 1.440 1.00 3.59 O ATOM 689 CB GLN A 47 -7.248 -4.764 3.234 1.00 4.89 C ATOM 690 CG GLN A 47 -6.850 -6.231 2.989 1.00 5.73 C ATOM 691 CD GLN A 47 -6.577 -6.982 4.286 1.00 6.34 C ATOM 692 OE1 GLN A 47 -6.133 -6.407 5.275 1.00 6.66 O ATOM 693 NE2 GLN A 47 -6.848 -8.264 4.296 1.00 6.79 N ATOM 0 H GLN A 47 -8.850 -2.658 3.045 1.00 3.62 H new ATOM 0 HA GLN A 47 -6.726 -3.850 1.346 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -6.423 -4.260 3.738 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -8.098 -4.744 3.916 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -7.647 -6.734 2.441 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -5.961 -6.263 2.359 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -7.216 -8.714 3.458 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -6.691 -8.812 5.142 1.00 6.79 H new ATOM 702 N CYS A 48 -8.254 -5.481 0.190 1.00 4.51 N ATOM 703 CA CYS A 48 -9.144 -6.286 -0.640 1.00 4.51 C ATOM 704 C CYS A 48 -9.494 -7.603 0.043 1.00 4.78 C ATOM 705 O CYS A 48 -8.603 -8.345 0.493 1.00 5.43 O ATOM 706 CB CYS A 48 -8.489 -6.560 -1.978 1.00 5.18 C ATOM 707 SG CYS A 48 -9.533 -7.405 -3.179 1.00 5.33 S ATOM 0 H CYS A 48 -7.269 -5.569 -0.059 1.00 4.51 H new ATOM 0 HA CYS A 48 -10.067 -5.726 -0.792 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -8.162 -5.612 -2.406 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -7.594 -7.160 -1.811 1.00 5.18 H new ATOM 0 HG CYS A 48 -8.789 -7.936 -4.103 1.00 5.33 H new ATOM 713 N LYS A 49 -10.797 -7.868 0.075 1.00 4.37 N ATOM 714 CA LYS A 49 -11.466 -9.035 0.674 1.00 4.60 C ATOM 715 C LYS A 49 -10.851 -10.329 0.158 1.00 5.45 C ATOM 716 O LYS A 49 -10.715 -11.294 0.907 1.00 5.91 O ATOM 717 CB LYS A 49 -12.956 -8.940 0.240 1.00 4.03 C ATOM 718 CG LYS A 49 -14.041 -9.514 1.185 1.00 4.13 C ATOM 719 CD LYS A 49 -14.541 -10.958 0.907 1.00 4.80 C ATOM 720 CE LYS A 49 -13.490 -12.003 1.016 1.00 5.08 C ATOM 721 NZ LYS A 49 -14.018 -13.383 0.832 1.00 5.64 N ATOM 0 H LYS A 49 -11.470 -7.228 -0.347 1.00 4.37 H new ATOM 0 HA LYS A 49 -11.360 -9.039 1.759 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -13.186 -7.888 0.073 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -13.054 -9.444 -0.721 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -13.652 -9.483 2.203 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -14.903 -8.847 1.152 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -15.343 -11.193 1.606 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -14.970 -10.994 -0.094 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -12.718 -11.813 0.270 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -13.013 -11.930 1.993 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -13.239 -14.067 0.919 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -14.735 -13.580 1.559 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -14.449 -13.467 -0.111 1.00 5.64 H new ATOM 735 N VAL A 50 -10.440 -10.326 -1.114 1.00 5.76 N ATOM 736 CA VAL A 50 -9.939 -11.534 -1.785 1.00 6.62 C ATOM 737 C VAL A 50 -8.734 -12.148 -1.076 1.00 7.31 C ATOM 738 O VAL A 50 -8.473 -13.326 -1.230 1.00 7.94 O ATOM 739 CB VAL A 50 -9.579 -11.282 -3.271 1.00 6.99 C ATOM 740 CG1 VAL A 50 -10.728 -10.613 -3.995 1.00 6.73 C ATOM 741 CG2 VAL A 50 -8.282 -10.485 -3.432 1.00 7.56 C ATOM 0 H VAL A 50 -10.444 -9.495 -1.705 1.00 5.76 H new ATOM 0 HA VAL A 50 -10.766 -12.242 -1.739 1.00 6.62 H new ATOM 0 HB VAL A 50 -9.404 -12.256 -3.728 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -10.454 -10.445 -5.037 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -11.609 -11.254 -3.950 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -10.950 -9.657 -3.520 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -8.076 -10.336 -4.492 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -8.387 -9.516 -2.943 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -7.458 -11.034 -2.976 1.00 7.56 H new ATOM 751 N CYS A 51 -8.013 -11.328 -0.306 1.00 7.22 N ATOM 752 CA CYS A 51 -6.857 -11.772 0.433 1.00 7.91 C ATOM 753 C CYS A 51 -6.360 -10.666 1.368 1.00 7.66 C ATOM 754 O CYS A 51 -6.786 -10.585 2.519 1.00 7.62 O ATOM 755 CB CYS A 51 -5.730 -12.249 -0.510 1.00 8.65 C ATOM 756 SG CYS A 51 -4.236 -12.839 0.301 1.00 9.28 S ATOM 0 H CYS A 51 -8.226 -10.338 -0.186 1.00 7.22 H new ATOM 0 HA CYS A 51 -7.156 -12.627 1.040 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -6.121 -13.049 -1.139 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -5.462 -11.426 -1.172 1.00 8.65 H new ATOM 0 HG CYS A 51 -3.373 -13.211 -0.597 1.00 9.28 H new ATOM 762 N MET A 52 -5.507 -9.768 0.846 1.00 7.53 N ATOM 763 CA MET A 52 -4.944 -8.699 1.671 1.00 7.36 C ATOM 764 C MET A 52 -4.324 -7.610 0.779 1.00 7.19 C ATOM 765 O MET A 52 -3.272 -7.024 1.072 1.00 7.51 O ATOM 766 CB MET A 52 -3.903 -9.296 2.656 1.00 8.14 C ATOM 767 CG MET A 52 -3.372 -8.294 3.685 1.00 8.25 C ATOM 768 SD MET A 52 -2.266 -9.006 4.918 1.00 9.18 S ATOM 769 CE MET A 52 -0.945 -9.656 3.889 1.00 9.44 C ATOM 0 H MET A 52 -5.200 -9.764 -0.127 1.00 7.53 H new ATOM 0 HA MET A 52 -5.735 -8.231 2.256 1.00 7.36 H new ATOM 0 HB2 MET A 52 -4.356 -10.136 3.183 1.00 8.14 H new ATOM 0 HB3 MET A 52 -3.064 -9.693 2.085 1.00 8.14 H new ATOM 0 HG2 MET A 52 -2.845 -7.497 3.160 1.00 8.25 H new ATOM 0 HG3 MET A 52 -4.218 -7.834 4.196 1.00 8.25 H new ATOM 0 HE1 MET A 52 -0.097 -9.931 4.516 1.00 9.44 H new ATOM 0 HE2 MET A 52 -1.301 -10.536 3.353 1.00 9.44 H new ATOM 0 HE3 MET A 52 -0.634 -8.896 3.172 1.00 9.44 H new ATOM 779 N GLN A 53 -5.012 -7.306 -0.307 1.00 6.77 N ATOM 780 CA GLN A 53 -4.505 -6.318 -1.276 1.00 6.78 C ATOM 781 C GLN A 53 -4.946 -4.956 -0.831 1.00 5.99 C ATOM 782 O GLN A 53 -5.412 -4.827 0.273 1.00 5.51 O ATOM 783 CB GLN A 53 -5.000 -6.637 -2.676 1.00 7.00 C ATOM 784 CG GLN A 53 -4.763 -8.086 -3.034 1.00 7.73 C ATOM 785 CD GLN A 53 -3.303 -8.508 -2.837 1.00 8.54 C ATOM 786 OE1 GLN A 53 -2.490 -8.393 -3.723 1.00 9.11 O ATOM 787 NE2 GLN A 53 -2.989 -9.003 -1.648 1.00 8.65 N ATOM 0 H GLN A 53 -5.914 -7.717 -0.549 1.00 6.77 H new ATOM 0 HA GLN A 53 -3.416 -6.350 -1.313 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -6.065 -6.414 -2.746 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -4.492 -5.996 -3.397 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -5.406 -8.718 -2.422 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -5.049 -8.252 -4.073 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -3.704 -9.085 -0.925 1.00 8.65 H new ATOM 0 HE22 GLN A 53 -2.033 -9.302 -1.456 1.00 8.65 H new ATOM 796 N THR A 54 -4.826 -3.945 -1.649 1.00 5.92 N ATOM 797 CA THR A 54 -5.182 -2.651 -1.157 1.00 5.23 C ATOM 798 C THR A 54 -5.830 -1.771 -2.216 1.00 5.04 C ATOM 799 O THR A 54 -5.635 -1.960 -3.422 1.00 5.63 O ATOM 800 CB THR A 54 -3.949 -1.942 -0.499 1.00 5.45 C ATOM 801 OG1 THR A 54 -4.308 -0.714 0.118 1.00 4.93 O ATOM 802 CG2 THR A 54 -2.888 -1.652 -1.514 1.00 5.93 C ATOM 0 H THR A 54 -4.500 -3.989 -2.614 1.00 5.92 H new ATOM 0 HA THR A 54 -5.939 -2.807 -0.388 1.00 5.23 H new ATOM 0 HB THR A 54 -3.573 -2.632 0.256 1.00 5.45 H new ATOM 0 HG1 THR A 54 -5.054 -0.864 0.735 1.00 4.93 H new ATOM 0 HG21 THR A 54 -2.045 -1.160 -1.029 1.00 5.93 H new ATOM 0 HG22 THR A 54 -2.552 -2.585 -1.966 1.00 5.93 H new ATOM 0 HG23 THR A 54 -3.293 -0.999 -2.287 1.00 5.93 H new ATOM 810 N PHE A 55 -6.614 -0.847 -1.731 1.00 4.34 N ATOM 811 CA PHE A 55 -7.278 0.158 -2.509 1.00 4.27 C ATOM 812 C PHE A 55 -6.988 1.481 -1.824 1.00 3.93 C ATOM 813 O PHE A 55 -6.580 1.484 -0.658 1.00 3.54 O ATOM 814 CB PHE A 55 -8.799 -0.093 -2.573 1.00 3.91 C ATOM 815 CG PHE A 55 -9.182 -1.358 -3.281 1.00 4.29 C ATOM 816 CD1 PHE A 55 -9.292 -1.373 -4.667 1.00 4.83 C ATOM 817 CD2 PHE A 55 -9.438 -2.534 -2.574 1.00 4.24 C ATOM 818 CE1 PHE A 55 -9.643 -2.523 -5.330 1.00 5.27 C ATOM 819 CE2 PHE A 55 -9.777 -3.682 -3.245 1.00 4.63 C ATOM 820 CZ PHE A 55 -9.890 -3.675 -4.622 1.00 5.13 C ATOM 0 H PHE A 55 -6.815 -0.773 -0.734 1.00 4.34 H new ATOM 0 HA PHE A 55 -6.920 0.149 -3.538 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -9.194 -0.124 -1.558 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -9.275 0.750 -3.075 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -9.099 -0.470 -5.228 1.00 4.83 H new ATOM 0 HD2 PHE A 55 -9.369 -2.540 -1.496 1.00 4.24 H new ATOM 0 HE1 PHE A 55 -9.725 -2.522 -6.407 1.00 5.27 H new ATOM 0 HE2 PHE A 55 -9.956 -4.594 -2.695 1.00 4.63 H new ATOM 0 HZ PHE A 55 -10.173 -4.577 -5.144 1.00 5.13 H new ATOM 830 N ILE A 56 -7.183 2.587 -2.507 1.00 4.24 N ATOM 831 CA ILE A 56 -6.868 3.885 -1.929 1.00 4.10 C ATOM 832 C ILE A 56 -8.109 4.388 -1.185 1.00 3.68 C ATOM 833 O ILE A 56 -9.246 4.050 -1.553 1.00 3.75 O ATOM 834 CB ILE A 56 -6.425 4.896 -3.064 1.00 4.78 C ATOM 835 CG1 ILE A 56 -5.380 5.961 -2.587 1.00 4.73 C ATOM 836 CG2 ILE A 56 -7.614 5.567 -3.768 1.00 5.23 C ATOM 837 CD1 ILE A 56 -5.820 6.946 -1.519 1.00 4.53 C ATOM 0 H ILE A 56 -7.555 2.620 -3.456 1.00 4.24 H new ATOM 0 HA ILE A 56 -6.036 3.801 -1.229 1.00 4.10 H new ATOM 0 HB ILE A 56 -5.919 4.271 -3.800 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -4.505 5.429 -2.214 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -5.059 6.531 -3.459 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -7.245 6.248 -4.535 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -8.241 4.804 -4.231 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -8.201 6.125 -3.039 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -4.997 7.622 -1.287 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -6.671 7.521 -1.883 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -6.108 6.402 -0.619 1.00 4.53 H new ATOM 849 N CYS A 57 -7.912 5.133 -0.135 1.00 3.44 N ATOM 850 CA CYS A 57 -9.015 5.661 0.607 1.00 3.38 C ATOM 851 C CYS A 57 -9.654 6.851 -0.110 1.00 3.93 C ATOM 852 O CYS A 57 -9.357 8.020 0.184 1.00 4.21 O ATOM 853 CB CYS A 57 -8.627 5.989 2.055 1.00 3.28 C ATOM 854 SG CYS A 57 -7.218 7.103 2.209 1.00 4.03 S ATOM 0 H CYS A 57 -6.993 5.388 0.226 1.00 3.44 H new ATOM 0 HA CYS A 57 -9.774 4.881 0.662 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -9.485 6.436 2.557 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -8.400 5.060 2.578 1.00 3.28 H new ATOM 0 HG CYS A 57 -7.386 8.126 1.424 1.00 4.03 H new ATOM 860 N THR A 58 -10.437 6.528 -1.126 1.00 4.31 N ATOM 861 CA THR A 58 -11.231 7.492 -1.871 1.00 5.03 C ATOM 862 C THR A 58 -12.235 8.208 -0.957 1.00 5.13 C ATOM 863 O THR A 58 -12.621 9.340 -1.207 1.00 5.79 O ATOM 864 CB THR A 58 -12.021 6.782 -2.997 1.00 5.61 C ATOM 865 OG1 THR A 58 -12.746 5.669 -2.451 1.00 6.01 O ATOM 866 CG2 THR A 58 -11.097 6.287 -4.102 1.00 5.89 C ATOM 0 H THR A 58 -10.541 5.571 -1.463 1.00 4.31 H new ATOM 0 HA THR A 58 -10.542 8.222 -2.295 1.00 5.03 H new ATOM 0 HB THR A 58 -12.712 7.506 -3.428 1.00 5.61 H new ATOM 0 HG1 THR A 58 -13.247 5.222 -3.165 1.00 6.01 H new ATOM 0 HG21 THR A 58 -11.686 5.794 -4.875 1.00 5.89 H new ATOM 0 HG22 THR A 58 -10.563 7.133 -4.536 1.00 5.89 H new ATOM 0 HG23 THR A 58 -10.379 5.580 -3.686 1.00 5.89 H new ATOM 874 N THR A 59 -12.628 7.549 0.103 1.00 4.66 N ATOM 875 CA THR A 59 -13.607 8.076 1.014 1.00 4.98 C ATOM 876 C THR A 59 -13.188 7.640 2.437 1.00 4.60 C ATOM 877 O THR A 59 -12.252 6.832 2.581 1.00 4.34 O ATOM 878 CB THR A 59 -15.028 7.531 0.626 1.00 5.47 C ATOM 879 OG1 THR A 59 -15.214 7.713 -0.789 1.00 6.19 O ATOM 880 CG2 THR A 59 -16.151 8.295 1.337 1.00 5.90 C ATOM 0 H THR A 59 -12.275 6.627 0.358 1.00 4.66 H new ATOM 0 HA THR A 59 -13.659 9.164 0.971 1.00 4.98 H new ATOM 0 HB THR A 59 -15.074 6.482 0.920 1.00 5.47 H new ATOM 0 HG1 THR A 59 -16.097 7.376 -1.049 1.00 6.19 H new ATOM 0 HG21 THR A 59 -17.116 7.884 1.039 1.00 5.90 H new ATOM 0 HG22 THR A 59 -16.032 8.196 2.416 1.00 5.90 H new ATOM 0 HG23 THR A 59 -16.105 9.349 1.062 1.00 5.90 H new ATOM 888 N SER A 60 -13.868 8.130 3.464 1.00 4.93 N ATOM 889 CA SER A 60 -13.492 7.890 4.848 1.00 5.08 C ATOM 890 C SER A 60 -13.871 6.463 5.339 1.00 4.91 C ATOM 891 O SER A 60 -13.914 6.220 6.540 1.00 5.44 O ATOM 892 CB SER A 60 -14.234 8.921 5.682 1.00 5.82 C ATOM 893 OG SER A 60 -14.122 10.206 5.078 1.00 6.47 O ATOM 0 H SER A 60 -14.701 8.709 3.358 1.00 4.93 H new ATOM 0 HA SER A 60 -12.409 7.970 4.944 1.00 5.08 H new ATOM 0 HB2 SER A 60 -15.284 8.642 5.771 1.00 5.82 H new ATOM 0 HB3 SER A 60 -13.824 8.947 6.692 1.00 5.82 H new ATOM 0 HG SER A 60 -14.604 10.865 5.620 1.00 6.47 H new ATOM 899 N GLU A 61 -14.118 5.531 4.390 1.00 4.39 N ATOM 900 CA GLU A 61 -14.579 4.124 4.651 1.00 4.24 C ATOM 901 C GLU A 61 -15.964 4.106 5.297 1.00 4.81 C ATOM 902 O GLU A 61 -16.908 3.590 4.731 1.00 4.86 O ATOM 903 CB GLU A 61 -13.616 3.320 5.538 1.00 4.06 C ATOM 904 CG GLU A 61 -14.060 1.857 5.715 1.00 4.21 C ATOM 905 CD GLU A 61 -13.373 1.121 6.847 1.00 4.27 C ATOM 906 OE1 GLU A 61 -12.191 0.792 6.727 1.00 4.60 O ATOM 907 OE2 GLU A 61 -14.053 0.862 7.880 1.00 4.34 O ATOM 0 H GLU A 61 -14.004 5.728 3.396 1.00 4.39 H new ATOM 0 HA GLU A 61 -14.611 3.649 3.671 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -12.618 3.343 5.099 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -13.545 3.796 6.516 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -15.136 1.836 5.886 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -13.875 1.320 4.785 1.00 4.21 H new ATOM 914 N VAL A 62 -16.067 4.679 6.474 1.00 5.34 N ATOM 915 CA VAL A 62 -17.285 4.720 7.247 1.00 6.05 C ATOM 916 C VAL A 62 -18.412 5.363 6.474 1.00 6.40 C ATOM 917 O VAL A 62 -19.506 4.921 6.543 1.00 6.81 O ATOM 918 CB VAL A 62 -17.062 5.409 8.609 1.00 6.66 C ATOM 919 CG1 VAL A 62 -18.340 5.481 9.406 1.00 7.23 C ATOM 920 CG2 VAL A 62 -16.020 4.635 9.388 1.00 7.09 C ATOM 0 H VAL A 62 -15.283 5.143 6.932 1.00 5.34 H new ATOM 0 HA VAL A 62 -17.581 3.690 7.448 1.00 6.05 H new ATOM 0 HB VAL A 62 -16.722 6.429 8.430 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -18.147 5.972 10.360 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -19.085 6.050 8.849 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -18.714 4.473 9.586 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -15.856 5.115 10.353 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -16.367 3.614 9.545 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -15.085 4.618 8.828 1.00 7.09 H new ATOM 930 N LYS A 63 -18.109 6.372 5.683 1.00 6.35 N ATOM 931 CA LYS A 63 -19.122 7.014 4.867 1.00 6.86 C ATOM 932 C LYS A 63 -19.632 6.105 3.759 1.00 6.61 C ATOM 933 O LYS A 63 -20.795 6.183 3.323 1.00 7.11 O ATOM 934 CB LYS A 63 -18.655 8.404 4.416 1.00 7.01 C ATOM 935 CG LYS A 63 -19.177 9.497 5.348 1.00 7.83 C ATOM 936 CD LYS A 63 -18.800 9.179 6.783 1.00 8.08 C ATOM 937 CE LYS A 63 -19.533 10.090 7.800 1.00 8.93 C ATOM 938 NZ LYS A 63 -21.022 9.957 7.742 1.00 9.36 N ATOM 0 H LYS A 63 -17.173 6.765 5.587 1.00 6.35 H new ATOM 0 HA LYS A 63 -20.008 7.192 5.477 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -17.566 8.434 4.392 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -19.001 8.594 3.400 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -18.761 10.462 5.059 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -20.260 9.577 5.257 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -19.037 8.137 6.996 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -17.723 9.293 6.907 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -19.192 9.848 8.807 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -19.260 11.128 7.611 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -21.452 10.539 8.489 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -21.363 10.278 6.814 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -21.287 8.961 7.883 1.00 9.36 H new ATOM 952 N CYS A 64 -18.807 5.211 3.386 1.00 5.90 N ATOM 953 CA CYS A 64 -19.172 4.200 2.417 1.00 5.63 C ATOM 954 C CYS A 64 -20.017 3.168 3.147 1.00 5.60 C ATOM 955 O CYS A 64 -21.012 2.678 2.633 1.00 5.71 O ATOM 956 CB CYS A 64 -17.921 3.541 1.849 1.00 4.97 C ATOM 957 SG CYS A 64 -16.716 4.690 1.152 1.00 4.95 S ATOM 0 H CYS A 64 -17.850 5.139 3.731 1.00 5.90 H new ATOM 0 HA CYS A 64 -19.725 4.641 1.587 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -17.439 2.965 2.639 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -18.219 2.834 1.075 1.00 4.97 H new ATOM 0 HG CYS A 64 -15.809 4.961 2.043 1.00 4.95 H new ATOM 963 N ARG A 65 -19.603 2.899 4.387 1.00 5.62 N ATOM 964 CA ARG A 65 -20.264 1.964 5.281 1.00 5.84 C ATOM 965 C ARG A 65 -21.671 2.416 5.628 1.00 6.60 C ATOM 966 O ARG A 65 -22.576 1.589 5.699 1.00 6.69 O ATOM 967 CB ARG A 65 -19.414 1.718 6.532 1.00 5.99 C ATOM 968 CG ARG A 65 -18.124 1.030 6.235 1.00 5.98 C ATOM 969 CD ARG A 65 -17.219 0.993 7.453 1.00 6.32 C ATOM 970 NE ARG A 65 -17.841 0.455 8.662 1.00 6.70 N ATOM 971 CZ ARG A 65 -17.141 0.158 9.779 1.00 7.13 C ATOM 972 NH1 ARG A 65 -15.801 0.216 9.780 1.00 7.25 N ATOM 973 NH2 ARG A 65 -17.770 -0.226 10.878 1.00 7.69 N ATOM 0 H ARG A 65 -18.780 3.338 4.800 1.00 5.62 H new ATOM 0 HA ARG A 65 -20.365 1.013 4.758 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -19.207 2.672 7.017 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -19.985 1.117 7.240 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -18.322 0.013 5.897 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -17.616 1.544 5.419 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -16.339 0.394 7.217 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -16.870 2.005 7.660 1.00 6.32 H new ATOM 0 HE ARG A 65 -18.849 0.297 8.662 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -15.302 0.486 8.933 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -15.281 -0.010 10.628 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -18.787 -0.299 10.884 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -17.237 -0.449 11.719 1.00 7.69 H new ATOM 987 N GLU A 66 -21.846 3.728 5.814 1.00 7.20 N ATOM 988 CA GLU A 66 -23.169 4.332 6.081 1.00 8.03 C ATOM 989 C GLU A 66 -24.113 3.861 4.991 1.00 8.03 C ATOM 990 O GLU A 66 -25.164 3.246 5.243 1.00 8.42 O ATOM 991 CB GLU A 66 -23.095 5.864 5.939 1.00 8.67 C ATOM 992 CG GLU A 66 -21.972 6.572 6.678 1.00 8.45 C ATOM 993 CD GLU A 66 -22.146 6.741 8.162 1.00 9.17 C ATOM 994 OE1 GLU A 66 -21.901 5.807 8.918 1.00 9.78 O ATOM 995 OE2 GLU A 66 -22.480 7.869 8.582 1.00 9.24 O ATOM 0 H GLU A 66 -21.083 4.404 5.785 1.00 7.20 H new ATOM 0 HA GLU A 66 -23.493 4.053 7.084 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -23.006 6.102 4.879 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -24.042 6.282 6.281 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -21.048 6.020 6.504 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -21.842 7.560 6.235 1.00 8.45 H new ATOM 1002 N HIS A 67 -23.695 4.113 3.762 1.00 7.64 N ATOM 1003 CA HIS A 67 -24.506 3.791 2.620 1.00 7.74 C ATOM 1004 C HIS A 67 -24.482 2.281 2.322 1.00 7.19 C ATOM 1005 O HIS A 67 -25.346 1.766 1.613 1.00 7.42 O ATOM 1006 CB HIS A 67 -24.088 4.636 1.394 1.00 7.65 C ATOM 1007 CG HIS A 67 -24.903 4.386 0.166 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -26.026 5.115 -0.183 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -24.747 3.468 -0.795 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -26.515 4.639 -1.309 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -25.748 3.640 -1.699 1.00 8.28 N ATOM 0 H HIS A 67 -22.796 4.540 3.538 1.00 7.64 H new ATOM 0 HA HIS A 67 -25.540 4.047 2.853 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -24.160 5.692 1.654 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -23.041 4.434 1.168 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -23.966 2.724 -0.844 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -27.392 5.003 -1.824 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -25.884 3.085 -2.544 1.00 8.28 H new ATOM 1020 N ALA A 68 -23.525 1.581 2.865 1.00 6.53 N ATOM 1021 CA ALA A 68 -23.439 0.161 2.655 1.00 6.01 C ATOM 1022 C ALA A 68 -24.432 -0.543 3.520 1.00 6.43 C ATOM 1023 O ALA A 68 -25.082 -1.467 3.067 1.00 6.43 O ATOM 1024 CB ALA A 68 -22.061 -0.364 2.911 1.00 5.28 C ATOM 0 H ALA A 68 -22.792 1.971 3.458 1.00 6.53 H new ATOM 0 HA ALA A 68 -23.668 -0.032 1.607 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -22.044 -1.440 2.740 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -21.356 0.122 2.237 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -21.778 -0.156 3.943 1.00 5.28 H new ATOM 1030 N GLU A 69 -24.588 -0.085 4.766 1.00 6.88 N ATOM 1031 CA GLU A 69 -25.578 -0.671 5.659 1.00 7.44 C ATOM 1032 C GLU A 69 -26.991 -0.331 5.162 1.00 8.10 C ATOM 1033 O GLU A 69 -27.974 -0.957 5.537 1.00 8.50 O ATOM 1034 CB GLU A 69 -25.367 -0.225 7.112 1.00 7.93 C ATOM 1035 CG GLU A 69 -24.002 -0.604 7.658 1.00 7.64 C ATOM 1036 CD GLU A 69 -23.849 -0.306 9.134 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -23.501 0.838 9.477 1.00 7.77 O ATOM 1038 OE2 GLU A 69 -24.102 -1.192 9.964 1.00 7.78 O ATOM 0 H GLU A 69 -24.047 0.679 5.170 1.00 6.88 H new ATOM 0 HA GLU A 69 -25.456 -1.754 5.647 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -25.490 0.856 7.176 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -26.139 -0.671 7.739 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -23.832 -1.667 7.489 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -23.233 -0.066 7.103 1.00 7.64 H new ATOM 1045 N ALA A 70 -27.044 0.670 4.292 1.00 8.29 N ATOM 1046 CA ALA A 70 -28.267 1.080 3.627 1.00 8.98 C ATOM 1047 C ALA A 70 -28.678 0.093 2.503 1.00 8.74 C ATOM 1048 O ALA A 70 -29.828 0.121 2.041 1.00 9.31 O ATOM 1049 CB ALA A 70 -28.075 2.464 3.029 1.00 9.41 C ATOM 0 H ALA A 70 -26.229 1.223 4.028 1.00 8.29 H new ATOM 0 HA ALA A 70 -29.062 1.089 4.372 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -28.992 2.775 2.529 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -27.836 3.173 3.822 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -27.259 2.438 2.307 1.00 9.41 H new ATOM 1055 N LYS A 71 -27.736 -0.742 2.034 1.00 7.94 N ATOM 1056 CA LYS A 71 -28.014 -1.692 0.934 1.00 7.72 C ATOM 1057 C LYS A 71 -27.328 -3.053 1.160 1.00 7.00 C ATOM 1058 O LYS A 71 -27.929 -3.978 1.685 1.00 7.10 O ATOM 1059 CB LYS A 71 -27.576 -1.114 -0.445 1.00 7.70 C ATOM 1060 CG LYS A 71 -28.305 0.139 -0.862 1.00 8.55 C ATOM 1061 CD LYS A 71 -29.788 -0.141 -1.087 1.00 9.28 C ATOM 1062 CE LYS A 71 -30.549 1.124 -1.382 1.00 10.04 C ATOM 1063 NZ LYS A 71 -30.450 2.080 -0.260 1.00 10.32 N ATOM 0 H LYS A 71 -26.782 -0.782 2.393 1.00 7.94 H new ATOM 0 HA LYS A 71 -29.093 -1.845 0.928 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -26.507 -0.903 -0.412 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -27.727 -1.877 -1.208 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -28.188 0.905 -0.095 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -27.863 0.534 -1.777 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -29.906 -0.840 -1.915 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -30.207 -0.621 -0.203 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -30.159 1.583 -2.290 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -31.596 0.886 -1.570 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -31.350 2.591 -0.159 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -30.245 1.564 0.619 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -29.685 2.759 -0.449 1.00 10.32 H new ATOM 1077 N HIS A 72 -26.039 -3.127 0.772 1.00 6.33 N ATOM 1078 CA HIS A 72 -25.157 -4.344 0.877 1.00 5.62 C ATOM 1079 C HIS A 72 -25.836 -5.689 0.422 1.00 5.65 C ATOM 1080 O HIS A 72 -25.620 -6.727 1.062 1.00 5.60 O ATOM 1081 CB HIS A 72 -24.555 -4.495 2.316 1.00 5.47 C ATOM 1082 CG HIS A 72 -25.551 -4.829 3.432 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -25.863 -6.120 3.799 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -26.282 -4.033 4.254 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -26.732 -6.100 4.786 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -27.004 -4.848 5.080 1.00 7.47 N ATOM 0 H HIS A 72 -25.554 -2.328 0.363 1.00 6.33 H new ATOM 0 HA HIS A 72 -24.352 -4.162 0.165 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -23.795 -5.276 2.290 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -24.048 -3.565 2.575 1.00 5.47 H new ATOM 0 HD1 HIS A 72 -25.479 -6.962 3.371 1.00 6.44 H new ATOM 0 HD2 HIS A 72 -26.291 -2.953 4.255 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -27.152 -6.967 5.274 1.00 7.21 H new ATOM 1095 N PRO A 73 -26.594 -5.726 -0.716 1.00 5.90 N ATOM 1096 CA PRO A 73 -27.291 -6.943 -1.130 1.00 6.06 C ATOM 1097 C PRO A 73 -26.328 -7.998 -1.642 1.00 5.49 C ATOM 1098 O PRO A 73 -26.319 -9.138 -1.181 1.00 5.49 O ATOM 1099 CB PRO A 73 -28.246 -6.475 -2.247 1.00 6.60 C ATOM 1100 CG PRO A 73 -28.171 -4.983 -2.232 1.00 6.81 C ATOM 1101 CD PRO A 73 -26.825 -4.644 -1.676 1.00 6.21 C ATOM 0 HA PRO A 73 -27.816 -7.413 -0.299 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -27.944 -6.874 -3.215 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -29.264 -6.819 -2.064 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -28.292 -4.576 -3.236 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -28.965 -4.558 -1.618 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -26.060 -4.621 -2.452 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -26.820 -3.666 -1.194 1.00 6.21 H new ATOM 1109 N LYS A 74 -25.516 -7.598 -2.562 1.00 5.12 N ATOM 1110 CA LYS A 74 -24.576 -8.447 -3.168 1.00 4.75 C ATOM 1111 C LYS A 74 -23.444 -7.589 -3.681 1.00 4.46 C ATOM 1112 O LYS A 74 -23.671 -6.629 -4.417 1.00 4.75 O ATOM 1113 CB LYS A 74 -25.241 -9.189 -4.342 1.00 5.23 C ATOM 1114 CG LYS A 74 -24.292 -10.039 -5.177 1.00 5.74 C ATOM 1115 CD LYS A 74 -23.758 -11.280 -4.437 1.00 6.36 C ATOM 1116 CE LYS A 74 -24.865 -12.315 -4.173 1.00 6.91 C ATOM 1117 NZ LYS A 74 -24.343 -13.556 -3.549 1.00 7.32 N ATOM 0 H LYS A 74 -25.496 -6.641 -2.916 1.00 5.12 H new ATOM 0 HA LYS A 74 -24.202 -9.182 -2.455 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -26.030 -9.830 -3.949 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -25.719 -8.457 -4.993 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -24.807 -10.360 -6.082 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -23.449 -9.424 -5.492 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -22.965 -11.740 -5.026 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -23.314 -10.974 -3.489 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -25.622 -11.876 -3.523 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -25.358 -12.564 -5.113 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -25.127 -14.221 -3.391 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -23.640 -13.992 -4.179 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -23.896 -13.325 -2.639 1.00 7.32 H new ATOM 1131 N ALA A 75 -22.274 -7.869 -3.227 1.00 4.19 N ATOM 1132 CA ALA A 75 -21.099 -7.243 -3.782 1.00 4.02 C ATOM 1133 C ALA A 75 -20.613 -8.106 -4.946 1.00 4.43 C ATOM 1134 O ALA A 75 -20.339 -9.283 -4.767 1.00 4.52 O ATOM 1135 CB ALA A 75 -20.020 -7.060 -2.724 1.00 3.36 C ATOM 0 H ALA A 75 -22.092 -8.528 -2.470 1.00 4.19 H new ATOM 0 HA ALA A 75 -21.340 -6.244 -4.144 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -19.147 -6.586 -3.173 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -20.402 -6.431 -1.920 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -19.737 -8.032 -2.320 1.00 3.36 H new ATOM 1141 N ASP A 76 -20.554 -7.526 -6.124 1.00 5.01 N ATOM 1142 CA ASP A 76 -20.260 -8.277 -7.353 1.00 5.63 C ATOM 1143 C ASP A 76 -18.791 -8.185 -7.729 1.00 5.81 C ATOM 1144 O ASP A 76 -17.973 -8.971 -7.284 1.00 5.63 O ATOM 1145 CB ASP A 76 -21.109 -7.739 -8.504 1.00 6.39 C ATOM 1146 CG ASP A 76 -22.589 -7.778 -8.217 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -23.094 -6.827 -7.568 1.00 6.82 O ATOM 1148 OD2 ASP A 76 -23.254 -8.735 -8.617 1.00 6.80 O ATOM 0 H ASP A 76 -20.705 -6.528 -6.271 1.00 5.01 H new ATOM 0 HA ASP A 76 -20.500 -9.324 -7.166 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -20.813 -6.712 -8.716 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -20.904 -8.322 -9.402 1.00 6.39 H new ATOM 1153 N VAL A 77 -18.451 -7.184 -8.532 1.00 6.30 N ATOM 1154 CA VAL A 77 -17.067 -6.947 -8.910 1.00 6.58 C ATOM 1155 C VAL A 77 -16.420 -6.078 -7.853 1.00 5.93 C ATOM 1156 O VAL A 77 -15.211 -5.913 -7.795 1.00 6.00 O ATOM 1157 CB VAL A 77 -16.941 -6.289 -10.314 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -17.519 -7.209 -11.389 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -17.641 -4.939 -10.346 1.00 7.55 C ATOM 0 H VAL A 77 -19.117 -6.524 -8.933 1.00 6.30 H new ATOM 0 HA VAL A 77 -16.556 -7.908 -8.974 1.00 6.58 H new ATOM 0 HB VAL A 77 -15.882 -6.131 -10.519 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -17.423 -6.733 -12.365 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -16.975 -8.154 -11.390 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -18.572 -7.397 -11.179 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -17.539 -4.499 -11.338 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -18.698 -5.072 -10.115 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -17.189 -4.277 -9.607 1.00 7.55 H new ATOM 1169 N VAL A 78 -17.277 -5.539 -7.003 1.00 5.38 N ATOM 1170 CA VAL A 78 -16.887 -4.727 -5.871 1.00 4.74 C ATOM 1171 C VAL A 78 -16.841 -5.601 -4.630 1.00 4.00 C ATOM 1172 O VAL A 78 -16.724 -5.112 -3.519 1.00 3.42 O ATOM 1173 CB VAL A 78 -17.881 -3.557 -5.640 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -17.974 -2.669 -6.876 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -19.254 -4.088 -5.262 1.00 4.70 C ATOM 0 H VAL A 78 -18.287 -5.659 -7.086 1.00 5.38 H new ATOM 0 HA VAL A 78 -15.906 -4.299 -6.076 1.00 4.74 H new ATOM 0 HB VAL A 78 -17.505 -2.952 -4.815 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -18.677 -1.857 -6.689 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -16.991 -2.254 -7.101 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -18.321 -3.260 -7.724 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -19.936 -3.253 -5.104 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -19.633 -4.720 -6.065 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -19.178 -4.673 -4.345 1.00 4.70 H new ATOM 1185 N ALA A 79 -16.902 -6.919 -4.844 1.00 4.18 N ATOM 1186 CA ALA A 79 -16.815 -7.916 -3.751 1.00 3.76 C ATOM 1187 C ALA A 79 -15.442 -7.874 -3.081 1.00 3.69 C ATOM 1188 O ALA A 79 -15.179 -8.583 -2.115 1.00 3.56 O ATOM 1189 CB ALA A 79 -17.112 -9.310 -4.273 1.00 4.24 C ATOM 0 H ALA A 79 -17.012 -7.332 -5.770 1.00 4.18 H new ATOM 0 HA ALA A 79 -17.565 -7.662 -3.002 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -17.043 -10.027 -3.455 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -18.117 -9.335 -4.693 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -16.389 -9.571 -5.046 1.00 4.24 H new ATOM 1195 N CYS A 80 -14.588 -7.042 -3.620 1.00 4.00 N ATOM 1196 CA CYS A 80 -13.290 -6.785 -3.088 1.00 4.07 C ATOM 1197 C CYS A 80 -13.413 -5.980 -1.794 1.00 3.33 C ATOM 1198 O CYS A 80 -12.561 -6.061 -0.921 1.00 3.38 O ATOM 1199 CB CYS A 80 -12.476 -6.056 -4.128 1.00 4.73 C ATOM 1200 SG CYS A 80 -13.279 -4.549 -4.751 1.00 5.60 S ATOM 0 H CYS A 80 -14.791 -6.512 -4.468 1.00 4.00 H new ATOM 0 HA CYS A 80 -12.783 -7.718 -2.845 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -11.508 -5.793 -3.702 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -12.284 -6.728 -4.964 1.00 4.73 H new ATOM 0 HG CYS A 80 -12.381 -3.630 -4.952 1.00 5.60 H new ATOM 1206 N PHE A 81 -14.469 -5.197 -1.693 1.00 2.86 N ATOM 1207 CA PHE A 81 -14.790 -4.526 -0.460 1.00 2.27 C ATOM 1208 C PHE A 81 -16.287 -4.234 -0.482 1.00 2.17 C ATOM 1209 O PHE A 81 -16.731 -3.217 -1.015 1.00 2.52 O ATOM 1210 CB PHE A 81 -13.946 -3.244 -0.228 1.00 2.41 C ATOM 1211 CG PHE A 81 -13.918 -2.789 1.224 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -13.245 -3.538 2.166 1.00 3.67 C ATOM 1213 CD2 PHE A 81 -14.561 -1.637 1.639 1.00 3.50 C ATOM 1214 CE1 PHE A 81 -13.202 -3.144 3.492 1.00 4.68 C ATOM 1215 CE2 PHE A 81 -14.530 -1.238 2.961 1.00 4.57 C ATOM 1216 CZ PHE A 81 -13.853 -1.993 3.889 1.00 5.13 C ATOM 0 H PHE A 81 -15.119 -5.013 -2.457 1.00 2.86 H new ATOM 0 HA PHE A 81 -14.539 -5.170 0.383 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -12.925 -3.426 -0.563 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -14.346 -2.439 -0.845 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -12.744 -4.446 1.864 1.00 3.67 H new ATOM 0 HD2 PHE A 81 -15.097 -1.039 0.917 1.00 3.50 H new ATOM 0 HE1 PHE A 81 -12.660 -3.736 4.215 1.00 4.68 H new ATOM 0 HE2 PHE A 81 -15.037 -0.334 3.265 1.00 4.57 H new ATOM 0 HZ PHE A 81 -13.830 -1.687 4.925 1.00 5.13 H new ATOM 1226 N PRO A 82 -17.100 -5.170 0.083 1.00 2.09 N ATOM 1227 CA PRO A 82 -18.599 -5.137 0.028 1.00 2.39 C ATOM 1228 C PRO A 82 -19.238 -3.934 0.735 1.00 2.74 C ATOM 1229 O PRO A 82 -20.455 -3.860 0.882 1.00 3.27 O ATOM 1230 CB PRO A 82 -19.014 -6.450 0.720 1.00 2.47 C ATOM 1231 CG PRO A 82 -17.774 -7.303 0.752 1.00 2.41 C ATOM 1232 CD PRO A 82 -16.614 -6.358 0.809 1.00 2.19 C ATOM 0 HA PRO A 82 -18.940 -5.039 -1.003 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -19.386 -6.261 1.727 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -19.816 -6.945 0.172 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -17.779 -7.964 1.618 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -17.716 -7.937 -0.133 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -16.343 -6.117 1.837 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -15.728 -6.782 0.337 1.00 2.19 H new ATOM 1240 N HIS A 83 -18.444 -3.008 1.147 1.00 2.68 N ATOM 1241 CA HIS A 83 -18.969 -1.812 1.751 1.00 3.26 C ATOM 1242 C HIS A 83 -18.958 -0.672 0.744 1.00 3.66 C ATOM 1243 O HIS A 83 -19.243 0.462 1.086 1.00 4.25 O ATOM 1244 CB HIS A 83 -18.195 -1.421 3.039 1.00 3.25 C ATOM 1245 CG HIS A 83 -18.306 -2.400 4.148 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -17.231 -3.087 4.689 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -19.370 -2.782 4.831 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -17.663 -3.865 5.674 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -18.963 -3.695 5.777 1.00 4.19 N ATOM 0 H HIS A 83 -17.427 -3.046 1.081 1.00 2.68 H new ATOM 0 HA HIS A 83 -19.998 -2.013 2.049 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -17.142 -1.293 2.789 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -18.560 -0.455 3.387 1.00 3.25 H new ATOM 0 HD1 HIS A 83 -16.262 -3.008 4.380 1.00 3.86 H new ATOM 0 HD2 HIS A 83 -20.382 -2.438 4.675 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -17.056 -4.520 6.282 1.00 4.24 H new ATOM 1258 N LEU A 84 -18.634 -0.990 -0.507 1.00 3.56 N ATOM 1259 CA LEU A 84 -18.557 0.021 -1.557 1.00 4.20 C ATOM 1260 C LEU A 84 -19.589 -0.249 -2.670 1.00 4.81 C ATOM 1261 O LEU A 84 -19.532 0.391 -3.719 1.00 5.47 O ATOM 1262 CB LEU A 84 -17.147 0.004 -2.172 1.00 4.05 C ATOM 1263 CG LEU A 84 -15.969 0.038 -1.184 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -14.647 -0.021 -1.933 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -16.023 1.248 -0.245 1.00 3.49 C ATOM 0 H LEU A 84 -18.421 -1.938 -0.817 1.00 3.56 H new ATOM 0 HA LEU A 84 -18.772 0.993 -1.112 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -17.053 -0.892 -2.785 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -17.056 0.859 -2.841 1.00 4.05 H new ATOM 0 HG LEU A 84 -16.052 -0.845 -0.551 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -13.823 0.004 -1.220 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -14.598 -0.943 -2.512 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -14.571 0.834 -2.605 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -15.168 1.222 0.431 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -15.994 2.166 -0.832 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -16.945 1.218 0.335 1.00 3.49 H new