USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 211 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 180:sc= -0.314 USER MOD Set 1.2: A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 160:sc= -0.0531 (180deg=-0.587) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 26:sc= 0.518 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -6.34! C(o=-6.3!,f=-6.1!) USER MOD Single : A 66 THR OG1 : rot 56:sc= 0.948 USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 81:sc= 0.188 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 159:sc= -0.145 (180deg=-0.909) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -43.972 -9.033 1.307 1.00 0.00 N ATOM 733 CA ARG A 49 -43.034 -7.896 1.553 1.00 0.00 C ATOM 734 C ARG A 49 -42.735 -7.178 0.233 1.00 0.00 C ATOM 735 O ARG A 49 -42.261 -7.772 -0.715 1.00 0.00 O ATOM 736 CB ARG A 49 -41.727 -8.436 2.142 1.00 0.00 C ATOM 737 CG ARG A 49 -42.021 -9.254 3.407 1.00 0.00 C ATOM 738 CD ARG A 49 -42.550 -8.349 4.530 1.00 0.00 C ATOM 739 NE ARG A 49 -41.775 -7.077 4.568 1.00 0.00 N ATOM 740 CZ ARG A 49 -42.233 -6.049 5.229 1.00 0.00 C ATOM 741 NH1 ARG A 49 -43.372 -6.134 5.860 1.00 0.00 N ATOM 742 NH2 ARG A 49 -41.551 -4.937 5.260 1.00 0.00 N ATOM 0 HA ARG A 49 -43.492 -7.195 2.251 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -41.217 -9.058 1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -41.057 -7.610 2.380 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -42.754 -10.029 3.182 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -41.114 -9.760 3.738 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -43.607 -8.136 4.369 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -42.471 -8.861 5.489 1.00 0.00 H new ATOM 0 HE ARG A 49 -40.884 -7.009 4.076 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -43.904 -7.004 5.837 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -43.730 -5.331 6.377 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -40.660 -4.871 4.768 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -41.909 -4.134 5.777 1.00 0.00 H new ATOM 756 N SER A 50 -43.011 -5.902 0.164 1.00 0.00 N ATOM 757 CA SER A 50 -42.747 -5.144 -1.094 1.00 0.00 C ATOM 758 C SER A 50 -41.240 -5.064 -1.340 1.00 0.00 C ATOM 759 O SER A 50 -40.725 -5.645 -2.274 1.00 0.00 O ATOM 760 CB SER A 50 -43.318 -3.732 -0.965 1.00 0.00 C ATOM 761 OG SER A 50 -43.015 -2.994 -2.141 1.00 0.00 O ATOM 0 H SER A 50 -43.408 -5.352 0.926 1.00 0.00 H new ATOM 0 HA SER A 50 -43.222 -5.655 -1.931 1.00 0.00 H new ATOM 0 HB2 SER A 50 -44.397 -3.776 -0.817 1.00 0.00 H new ATOM 0 HB3 SER A 50 -42.896 -3.235 -0.091 1.00 0.00 H new ATOM 0 HG SER A 50 -43.381 -2.088 -2.062 1.00 0.00 H new ATOM 767 N CYS A 51 -40.525 -4.346 -0.512 1.00 0.00 N ATOM 768 CA CYS A 51 -39.049 -4.233 -0.702 1.00 0.00 C ATOM 769 C CYS A 51 -38.462 -5.627 -0.929 1.00 0.00 C ATOM 770 O CYS A 51 -38.432 -6.124 -2.038 1.00 0.00 O ATOM 771 CB CYS A 51 -38.422 -3.611 0.547 1.00 0.00 C ATOM 772 SG CYS A 51 -36.624 -3.550 0.350 1.00 0.00 S ATOM 0 H CYS A 51 -40.900 -3.834 0.286 1.00 0.00 H new ATOM 0 HA CYS A 51 -38.837 -3.603 -1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -38.816 -2.607 0.704 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -38.683 -4.197 1.428 1.00 0.00 H new ATOM 0 HG CYS A 51 -36.089 -3.020 1.409 1.00 0.00 H new ATOM 777 N SER A 52 -38.012 -6.271 0.111 1.00 0.00 N ATOM 778 CA SER A 52 -37.452 -7.639 -0.056 1.00 0.00 C ATOM 779 C SER A 52 -38.513 -8.506 -0.738 1.00 0.00 C ATOM 780 O SER A 52 -39.695 -8.295 -0.560 1.00 0.00 O ATOM 781 CB SER A 52 -37.110 -8.216 1.320 1.00 0.00 C ATOM 782 OG SER A 52 -36.184 -7.357 1.971 1.00 0.00 O ATOM 0 H SER A 52 -38.008 -5.911 1.065 1.00 0.00 H new ATOM 0 HA SER A 52 -36.546 -7.614 -0.661 1.00 0.00 H new ATOM 0 HB2 SER A 52 -38.014 -8.317 1.920 1.00 0.00 H new ATOM 0 HB3 SER A 52 -36.685 -9.214 1.213 1.00 0.00 H new ATOM 0 HG SER A 52 -35.964 -7.722 2.853 1.00 0.00 H new ATOM 788 N LYS A 53 -38.112 -9.488 -1.507 1.00 0.00 N ATOM 789 CA LYS A 53 -39.120 -10.362 -2.180 1.00 0.00 C ATOM 790 C LYS A 53 -39.333 -11.607 -1.318 1.00 0.00 C ATOM 791 O LYS A 53 -38.543 -12.531 -1.337 1.00 0.00 O ATOM 792 CB LYS A 53 -38.600 -10.763 -3.568 1.00 0.00 C ATOM 793 CG LYS A 53 -39.671 -11.558 -4.340 1.00 0.00 C ATOM 794 CD LYS A 53 -40.668 -10.604 -5.009 1.00 0.00 C ATOM 795 CE LYS A 53 -41.598 -11.402 -5.924 1.00 0.00 C ATOM 796 NZ LYS A 53 -42.231 -12.506 -5.149 1.00 0.00 N ATOM 0 H LYS A 53 -37.137 -9.721 -1.697 1.00 0.00 H new ATOM 0 HA LYS A 53 -40.065 -9.832 -2.299 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -38.325 -9.871 -4.131 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -37.697 -11.365 -3.464 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -39.195 -12.184 -5.095 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -40.198 -12.226 -3.659 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -41.249 -10.077 -4.252 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -40.134 -9.848 -5.585 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -42.365 -10.749 -6.339 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -41.037 -11.809 -6.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -43.088 -12.829 -5.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -41.562 -13.298 -5.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -42.485 -12.163 -4.200 1.00 0.00 H new ATOM 810 N VAL A 54 -40.398 -11.629 -0.556 1.00 0.00 N ATOM 811 CA VAL A 54 -40.691 -12.801 0.329 1.00 0.00 C ATOM 812 C VAL A 54 -42.123 -13.280 0.087 1.00 0.00 C ATOM 813 O VAL A 54 -43.076 -12.572 0.344 1.00 0.00 O ATOM 814 CB VAL A 54 -40.545 -12.374 1.791 1.00 0.00 C ATOM 815 CG1 VAL A 54 -40.730 -13.588 2.703 1.00 0.00 C ATOM 816 CG2 VAL A 54 -39.152 -11.780 2.010 1.00 0.00 C ATOM 0 H VAL A 54 -41.085 -10.877 -0.508 1.00 0.00 H new ATOM 0 HA VAL A 54 -39.994 -13.609 0.106 1.00 0.00 H new ATOM 0 HB VAL A 54 -41.303 -11.627 2.027 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -40.625 -13.281 3.744 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.722 -14.012 2.548 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -39.974 -14.338 2.468 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -39.046 -11.475 3.051 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -38.396 -12.528 1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.020 -10.913 1.363 1.00 0.00 H new ATOM 826 N ILE A 55 -42.275 -14.483 -0.400 1.00 0.00 N ATOM 827 CA ILE A 55 -43.636 -15.048 -0.663 1.00 0.00 C ATOM 828 C ILE A 55 -43.746 -16.415 0.017 1.00 0.00 C ATOM 829 O ILE A 55 -42.931 -17.292 -0.199 1.00 0.00 O ATOM 830 CB ILE A 55 -43.834 -15.205 -2.173 1.00 0.00 C ATOM 831 CG1 ILE A 55 -45.267 -15.669 -2.452 1.00 0.00 C ATOM 832 CG2 ILE A 55 -42.841 -16.235 -2.728 1.00 0.00 C ATOM 833 CD1 ILE A 55 -45.512 -15.688 -3.961 1.00 0.00 C ATOM 0 H ILE A 55 -41.504 -15.109 -0.631 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.401 -14.380 -0.267 1.00 0.00 H new ATOM 0 HB ILE A 55 -43.659 -14.246 -2.660 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -45.427 -16.663 -2.034 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -45.978 -15.001 -1.966 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -42.989 -16.340 -3.803 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -41.822 -15.900 -2.533 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -43.006 -17.197 -2.243 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -46.532 -16.018 -4.160 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -45.370 -14.686 -4.365 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -44.810 -16.374 -4.435 1.00 0.00 H new ATOM 845 N THR A 56 -44.741 -16.598 0.853 1.00 0.00 N ATOM 846 CA THR A 56 -44.909 -17.899 1.568 1.00 0.00 C ATOM 847 C THR A 56 -46.337 -18.410 1.369 1.00 0.00 C ATOM 848 O THR A 56 -47.283 -17.859 1.894 1.00 0.00 O ATOM 849 CB THR A 56 -44.640 -17.682 3.066 1.00 0.00 C ATOM 850 OG1 THR A 56 -43.244 -17.514 3.270 1.00 0.00 O ATOM 851 CG2 THR A 56 -45.131 -18.886 3.884 1.00 0.00 C ATOM 0 H THR A 56 -45.448 -15.895 1.071 1.00 0.00 H new ATOM 0 HA THR A 56 -44.209 -18.634 1.171 1.00 0.00 H new ATOM 0 HB THR A 56 -45.178 -16.793 3.395 1.00 0.00 H new ATOM 0 HG1 THR A 56 -43.067 -17.374 4.224 1.00 0.00 H new ATOM 0 HG21 THR A 56 -44.932 -18.713 4.942 1.00 0.00 H new ATOM 0 HG22 THR A 56 -46.203 -19.016 3.733 1.00 0.00 H new ATOM 0 HG23 THR A 56 -44.608 -19.785 3.558 1.00 0.00 H new ATOM 859 N LYS A 57 -46.482 -19.487 0.637 1.00 0.00 N ATOM 860 CA LYS A 57 -47.850 -20.092 0.416 1.00 0.00 C ATOM 861 C LYS A 57 -47.814 -21.556 0.859 1.00 0.00 C ATOM 862 O LYS A 57 -47.122 -22.371 0.279 1.00 0.00 O ATOM 863 CB LYS A 57 -48.282 -19.990 -1.069 1.00 0.00 C ATOM 864 CG LYS A 57 -47.650 -18.749 -1.713 1.00 0.00 C ATOM 865 CD LYS A 57 -48.414 -18.383 -2.991 1.00 0.00 C ATOM 866 CE LYS A 57 -48.507 -19.607 -3.906 1.00 0.00 C ATOM 867 NZ LYS A 57 -48.920 -19.176 -5.272 1.00 0.00 N ATOM 0 H LYS A 57 -45.716 -19.980 0.179 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.582 -19.539 1.005 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.975 -20.886 -1.608 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -49.368 -19.933 -1.138 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.672 -17.914 -1.013 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -46.603 -18.942 -1.947 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -49.414 -18.028 -2.740 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -47.907 -17.568 -3.508 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -47.544 -20.116 -3.949 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -49.227 -20.320 -3.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -48.983 -20.007 -5.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -49.848 -18.709 -5.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -48.217 -18.511 -5.653 1.00 0.00 H new ATOM 881 N THR A 58 -48.549 -21.894 1.892 1.00 0.00 N ATOM 882 CA THR A 58 -48.564 -23.304 2.399 1.00 0.00 C ATOM 883 C THR A 58 -49.980 -23.873 2.302 1.00 0.00 C ATOM 884 O THR A 58 -50.925 -23.302 2.811 1.00 0.00 O ATOM 885 CB THR A 58 -48.122 -23.316 3.865 1.00 0.00 C ATOM 886 OG1 THR A 58 -49.067 -22.603 4.649 1.00 0.00 O ATOM 887 CG2 THR A 58 -46.748 -22.656 3.993 1.00 0.00 C ATOM 0 H THR A 58 -49.144 -21.248 2.410 1.00 0.00 H new ATOM 0 HA THR A 58 -47.886 -23.910 1.798 1.00 0.00 H new ATOM 0 HB THR A 58 -48.061 -24.346 4.217 1.00 0.00 H new ATOM 0 HG1 THR A 58 -49.942 -22.627 4.209 1.00 0.00 H new ATOM 0 HG21 THR A 58 -46.436 -22.666 5.037 1.00 0.00 H new ATOM 0 HG22 THR A 58 -46.023 -23.205 3.392 1.00 0.00 H new ATOM 0 HG23 THR A 58 -46.805 -21.626 3.641 1.00 0.00 H new ATOM 895 N VAL A 59 -50.128 -25.010 1.668 1.00 0.00 N ATOM 896 CA VAL A 59 -51.479 -25.654 1.546 1.00 0.00 C ATOM 897 C VAL A 59 -51.359 -27.134 1.916 1.00 0.00 C ATOM 898 O VAL A 59 -50.580 -27.868 1.339 1.00 0.00 O ATOM 899 CB VAL A 59 -52.031 -25.513 0.115 1.00 0.00 C ATOM 900 CG1 VAL A 59 -52.552 -24.088 -0.092 1.00 0.00 C ATOM 901 CG2 VAL A 59 -50.943 -25.804 -0.929 1.00 0.00 C ATOM 0 H VAL A 59 -49.367 -25.526 1.226 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.172 -25.155 2.223 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.838 -26.235 -0.012 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -52.943 -23.987 -1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -53.346 -23.883 0.626 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -51.738 -23.378 0.055 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.361 -25.697 -1.930 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -50.120 -25.101 -0.802 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -50.575 -26.821 -0.797 1.00 0.00 H new ATOM 911 N THR A 60 -52.121 -27.571 2.889 1.00 0.00 N ATOM 912 CA THR A 60 -52.064 -29.002 3.330 1.00 0.00 C ATOM 913 C THR A 60 -53.325 -29.740 2.875 1.00 0.00 C ATOM 914 O THR A 60 -54.428 -29.384 3.239 1.00 0.00 O ATOM 915 CB THR A 60 -51.968 -29.054 4.860 1.00 0.00 C ATOM 916 OG1 THR A 60 -51.932 -30.411 5.281 1.00 0.00 O ATOM 917 CG2 THR A 60 -53.181 -28.357 5.489 1.00 0.00 C ATOM 0 H THR A 60 -52.787 -26.993 3.402 1.00 0.00 H new ATOM 0 HA THR A 60 -51.191 -29.481 2.887 1.00 0.00 H new ATOM 0 HB THR A 60 -51.060 -28.542 5.179 1.00 0.00 H new ATOM 0 HG1 THR A 60 -51.869 -30.449 6.258 1.00 0.00 H new ATOM 0 HG21 THR A 60 -53.102 -28.400 6.575 1.00 0.00 H new ATOM 0 HG22 THR A 60 -53.209 -27.316 5.168 1.00 0.00 H new ATOM 0 HG23 THR A 60 -54.095 -28.859 5.171 1.00 0.00 H new ATOM 925 N ASN A 61 -53.163 -30.771 2.079 1.00 0.00 N ATOM 926 CA ASN A 61 -54.349 -31.562 1.581 1.00 0.00 C ATOM 927 C ASN A 61 -54.310 -32.980 2.226 1.00 0.00 C ATOM 928 O ASN A 61 -53.244 -33.501 2.483 1.00 0.00 O ATOM 929 CB ASN A 61 -54.284 -31.660 0.043 1.00 0.00 C ATOM 930 CG ASN A 61 -53.791 -30.328 -0.524 1.00 0.00 C ATOM 931 OD1 ASN A 61 -53.981 -29.291 0.079 1.00 0.00 O ATOM 932 ND2 ASN A 61 -53.159 -30.313 -1.665 1.00 0.00 N ATOM 0 H ASN A 61 -52.258 -31.105 1.748 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.281 -31.070 1.858 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -53.613 -32.466 -0.254 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -55.268 -31.899 -0.360 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -52.824 -29.430 -2.051 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -53.000 -31.184 -2.171 1.00 0.00 H new ATOM 939 N ALA A 62 -55.446 -33.597 2.539 1.00 0.00 N ATOM 940 CA ALA A 62 -55.418 -34.938 3.210 1.00 0.00 C ATOM 941 C ALA A 62 -54.926 -36.057 2.280 1.00 0.00 C ATOM 942 O ALA A 62 -54.358 -37.029 2.736 1.00 0.00 O ATOM 943 CB ALA A 62 -56.830 -35.280 3.691 1.00 0.00 C ATOM 0 H ALA A 62 -56.378 -33.225 2.356 1.00 0.00 H new ATOM 0 HA ALA A 62 -54.718 -34.873 4.043 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -56.822 -36.254 4.181 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.168 -34.521 4.397 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.508 -35.309 2.838 1.00 0.00 H new ATOM 949 N ASP A 63 -55.148 -35.967 0.997 1.00 0.00 N ATOM 950 CA ASP A 63 -54.699 -37.068 0.095 1.00 0.00 C ATOM 951 C ASP A 63 -53.171 -37.123 0.063 1.00 0.00 C ATOM 952 O ASP A 63 -52.582 -37.915 -0.644 1.00 0.00 O ATOM 953 CB ASP A 63 -55.228 -36.813 -1.317 1.00 0.00 C ATOM 954 CG ASP A 63 -54.960 -35.358 -1.708 1.00 0.00 C ATOM 955 OD1 ASP A 63 -54.151 -34.728 -1.049 1.00 0.00 O ATOM 956 OD2 ASP A 63 -55.571 -34.899 -2.660 1.00 0.00 O ATOM 0 H ASP A 63 -55.616 -35.187 0.537 1.00 0.00 H new ATOM 0 HA ASP A 63 -55.084 -38.018 0.467 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -54.744 -37.486 -2.025 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -56.297 -37.021 -1.359 1.00 0.00 H new ATOM 961 N GLY A 64 -52.524 -36.304 0.847 1.00 0.00 N ATOM 962 CA GLY A 64 -51.029 -36.322 0.893 1.00 0.00 C ATOM 963 C GLY A 64 -50.446 -35.236 -0.021 1.00 0.00 C ATOM 964 O GLY A 64 -49.245 -35.144 -0.182 1.00 0.00 O ATOM 0 H GLY A 64 -52.966 -35.620 1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -50.690 -36.164 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.662 -37.301 0.583 1.00 0.00 H new ATOM 968 N ARG A 65 -51.266 -34.393 -0.609 1.00 0.00 N ATOM 969 CA ARG A 65 -50.712 -33.314 -1.484 1.00 0.00 C ATOM 970 C ARG A 65 -50.488 -32.070 -0.619 1.00 0.00 C ATOM 971 O ARG A 65 -51.420 -31.386 -0.251 1.00 0.00 O ATOM 972 CB ARG A 65 -51.706 -33.001 -2.620 1.00 0.00 C ATOM 973 CG ARG A 65 -51.457 -33.940 -3.806 1.00 0.00 C ATOM 974 CD ARG A 65 -51.617 -35.391 -3.354 1.00 0.00 C ATOM 975 NE ARG A 65 -51.691 -36.277 -4.549 1.00 0.00 N ATOM 976 CZ ARG A 65 -51.527 -37.565 -4.417 1.00 0.00 C ATOM 977 NH1 ARG A 65 -51.299 -38.076 -3.239 1.00 0.00 N ATOM 978 NH2 ARG A 65 -51.591 -38.341 -5.464 1.00 0.00 N ATOM 0 H ARG A 65 -52.282 -34.407 -0.521 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.770 -33.632 -1.931 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -52.729 -33.117 -2.262 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -51.595 -31.964 -2.937 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -52.159 -33.720 -4.611 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -50.455 -33.781 -4.204 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -50.777 -35.682 -2.724 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -52.519 -35.498 -2.752 1.00 0.00 H new ATOM 0 HE ARG A 65 -51.870 -35.877 -5.470 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -51.249 -37.469 -2.421 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -51.171 -39.083 -3.136 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -51.769 -37.941 -6.385 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -51.463 -39.348 -5.361 1.00 0.00 H new ATOM 992 N THR A 66 -49.254 -31.783 -0.286 1.00 0.00 N ATOM 993 CA THR A 66 -48.945 -30.593 0.566 1.00 0.00 C ATOM 994 C THR A 66 -47.837 -29.778 -0.096 1.00 0.00 C ATOM 995 O THR A 66 -46.682 -30.156 -0.081 1.00 0.00 O ATOM 996 CB THR A 66 -48.471 -31.071 1.939 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.178 -31.649 1.818 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.448 -32.113 2.485 1.00 0.00 C ATOM 0 H THR A 66 -48.440 -32.328 -0.571 1.00 0.00 H new ATOM 0 HA THR A 66 -49.836 -29.976 0.679 1.00 0.00 H new ATOM 0 HB THR A 66 -48.428 -30.224 2.623 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.568 -31.002 1.406 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.109 -32.453 3.464 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.439 -31.669 2.579 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.494 -32.962 1.802 1.00 0.00 H new ATOM 1006 N GLU A 67 -48.177 -28.667 -0.694 1.00 0.00 N ATOM 1007 CA GLU A 67 -47.140 -27.835 -1.376 1.00 0.00 C ATOM 1008 C GLU A 67 -46.637 -26.745 -0.427 1.00 0.00 C ATOM 1009 O GLU A 67 -47.409 -25.994 0.138 1.00 0.00 O ATOM 1010 CB GLU A 67 -47.754 -27.179 -2.615 1.00 0.00 C ATOM 1011 CG GLU A 67 -48.329 -28.262 -3.530 1.00 0.00 C ATOM 1012 CD GLU A 67 -48.973 -27.607 -4.753 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -48.407 -26.650 -5.256 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -50.022 -28.074 -5.167 1.00 0.00 O ATOM 0 H GLU A 67 -49.127 -28.299 -0.740 1.00 0.00 H new ATOM 0 HA GLU A 67 -46.305 -28.472 -1.667 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -48.539 -26.482 -2.320 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -46.998 -26.601 -3.147 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -47.540 -28.945 -3.843 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -49.068 -28.855 -2.990 1.00 0.00 H new ATOM 1021 N THR A 68 -45.342 -26.652 -0.256 1.00 0.00 N ATOM 1022 CA THR A 68 -44.759 -25.610 0.646 1.00 0.00 C ATOM 1023 C THR A 68 -44.064 -24.549 -0.195 1.00 0.00 C ATOM 1024 O THR A 68 -43.005 -24.773 -0.748 1.00 0.00 O ATOM 1025 CB THR A 68 -43.737 -26.270 1.578 1.00 0.00 C ATOM 1026 OG1 THR A 68 -44.368 -27.318 2.301 1.00 0.00 O ATOM 1027 CG2 THR A 68 -43.183 -25.234 2.560 1.00 0.00 C ATOM 0 H THR A 68 -44.657 -27.259 -0.707 1.00 0.00 H new ATOM 0 HA THR A 68 -45.550 -25.147 1.236 1.00 0.00 H new ATOM 0 HB THR A 68 -42.917 -26.675 0.985 1.00 0.00 H new ATOM 0 HG1 THR A 68 -43.716 -27.743 2.897 1.00 0.00 H new ATOM 0 HG21 THR A 68 -42.457 -25.710 3.220 1.00 0.00 H new ATOM 0 HG22 THR A 68 -42.698 -24.430 2.006 1.00 0.00 H new ATOM 0 HG23 THR A 68 -43.999 -24.823 3.155 1.00 0.00 H new ATOM 1035 N THR A 69 -44.642 -23.378 -0.273 1.00 0.00 N ATOM 1036 CA THR A 69 -44.021 -22.273 -1.050 1.00 0.00 C ATOM 1037 C THR A 69 -43.368 -21.340 -0.039 1.00 0.00 C ATOM 1038 O THR A 69 -43.208 -20.157 -0.262 1.00 0.00 O ATOM 1039 CB THR A 69 -45.105 -21.538 -1.844 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.971 -22.490 -2.443 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.461 -20.679 -2.937 1.00 0.00 C ATOM 0 H THR A 69 -45.527 -23.142 0.175 1.00 0.00 H new ATOM 0 HA THR A 69 -43.281 -22.644 -1.759 1.00 0.00 H new ATOM 0 HB THR A 69 -45.671 -20.894 -1.170 1.00 0.00 H new ATOM 0 HG1 THR A 69 -46.627 -22.797 -1.783 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.239 -20.160 -3.497 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.794 -19.948 -2.480 1.00 0.00 H new ATOM 0 HG23 THR A 69 -43.892 -21.317 -3.613 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.990 -21.892 1.083 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.326 -21.060 2.144 1.00 0.00 C ATOM 1051 C LYS A 70 -40.935 -20.670 1.651 1.00 0.00 C ATOM 1052 O LYS A 70 -39.934 -21.133 2.160 1.00 0.00 O ATOM 1053 CB LYS A 70 -42.194 -21.817 3.484 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.687 -20.845 4.553 1.00 0.00 C ATOM 1055 CD LYS A 70 -41.615 -21.557 5.905 1.00 0.00 C ATOM 1056 CE LYS A 70 -41.097 -20.582 6.966 1.00 0.00 C ATOM 1057 NZ LYS A 70 -40.932 -21.299 8.263 1.00 0.00 N ATOM 0 H LYS A 70 -43.109 -22.878 1.316 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.945 -20.181 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -43.157 -22.233 3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -41.504 -22.654 3.378 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -40.702 -20.467 4.277 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -42.352 -19.984 4.620 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -42.601 -21.928 6.186 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -40.956 -22.423 5.838 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -40.145 -20.157 6.650 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -41.794 -19.752 7.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -40.580 -20.637 8.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -41.849 -21.685 8.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -40.251 -22.077 8.146 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.868 -19.823 0.653 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.545 -19.392 0.106 1.00 0.00 C ATOM 1073 C GLU A 71 -39.259 -17.956 0.549 1.00 0.00 C ATOM 1074 O GLU A 71 -40.152 -17.136 0.631 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.588 -19.444 -1.424 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.939 -20.863 -1.879 1.00 0.00 C ATOM 1077 CD GLU A 71 -40.045 -20.898 -3.405 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -41.078 -20.499 -3.916 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -39.091 -21.322 -4.036 1.00 0.00 O ATOM 0 H GLU A 71 -41.678 -19.410 0.192 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.763 -20.056 0.476 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.327 -18.737 -1.802 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.623 -19.147 -1.835 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -39.176 -21.564 -1.541 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.882 -21.177 -1.431 1.00 0.00 H new ATOM 1086 N VAL A 72 -38.016 -17.642 0.828 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.650 -16.262 1.256 1.00 0.00 C ATOM 1088 C VAL A 72 -36.509 -15.778 0.374 1.00 0.00 C ATOM 1089 O VAL A 72 -35.508 -16.451 0.223 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.194 -16.283 2.717 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -36.918 -14.853 3.185 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -38.295 -16.899 3.583 1.00 0.00 C ATOM 0 H VAL A 72 -37.233 -18.294 0.775 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.509 -15.597 1.162 1.00 0.00 H new ATOM 0 HB VAL A 72 -36.284 -16.876 2.807 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -36.593 -14.867 4.225 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -36.136 -14.412 2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -37.828 -14.259 3.097 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -37.973 -16.915 4.624 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -39.204 -16.304 3.494 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -38.494 -17.917 3.249 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.640 -14.610 -0.199 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.548 -14.067 -1.065 1.00 0.00 C ATOM 1104 C VAL A 73 -35.235 -12.646 -0.631 1.00 0.00 C ATOM 1105 O VAL A 73 -36.057 -11.752 -0.705 1.00 0.00 O ATOM 1106 CB VAL A 73 -35.972 -14.060 -2.528 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -34.760 -13.731 -3.404 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -36.531 -15.434 -2.924 1.00 0.00 C ATOM 0 H VAL A 73 -37.457 -14.007 -0.105 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.667 -14.701 -0.960 1.00 0.00 H new ATOM 0 HB VAL A 73 -36.748 -13.308 -2.671 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.059 -13.725 -4.452 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.370 -12.750 -3.132 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -33.986 -14.484 -3.252 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -36.831 -15.417 -3.972 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -35.764 -16.195 -2.779 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.396 -15.668 -2.303 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.046 -12.447 -0.179 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.626 -11.091 0.279 1.00 0.00 C ATOM 1120 C LYS A 74 -33.290 -10.221 -0.933 1.00 0.00 C ATOM 1121 O LYS A 74 -33.634 -10.538 -2.054 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.393 -11.217 1.176 1.00 0.00 C ATOM 1123 CG LYS A 74 -32.707 -12.153 2.343 1.00 0.00 C ATOM 1124 CD LYS A 74 -31.491 -12.249 3.266 1.00 0.00 C ATOM 1125 CE LYS A 74 -31.766 -13.274 4.368 1.00 0.00 C ATOM 1126 NZ LYS A 74 -32.034 -14.603 3.752 1.00 0.00 N ATOM 0 H LYS A 74 -33.329 -13.168 -0.102 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.439 -10.629 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.550 -11.603 0.602 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -32.101 -10.236 1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -33.569 -11.782 2.898 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -32.971 -13.142 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -30.610 -12.541 2.695 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -31.277 -11.275 3.706 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -30.911 -13.339 5.041 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -32.621 -12.960 4.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -31.870 -15.351 4.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -33.021 -14.643 3.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -31.398 -14.745 2.942 1.00 0.00 H new