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 Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 154:sc= -0.319 (180deg=-1.49!) 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 170:sc= -1.17 USER MOD Single : A 60 THR OG1 : rot 15:sc= 0.258! USER MOD Single : A 61 ASN : amide:sc= -0.477 X(o=-0.48,f=-0.52) USER MOD Single : A 66 THR OG1 : rot 61:sc= 1.13 USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 89:sc= 1.19 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 160:sc= -0.0628 (180deg=-0.727) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -44.296 -9.199 0.176 1.00 0.00 N ATOM 733 CA ARG A 49 -44.493 -8.879 1.623 1.00 0.00 C ATOM 734 C ARG A 49 -43.195 -8.319 2.212 1.00 0.00 C ATOM 735 O ARG A 49 -42.109 -8.733 1.856 1.00 0.00 O ATOM 736 CB ARG A 49 -44.873 -10.159 2.370 1.00 0.00 C ATOM 737 CG ARG A 49 -46.195 -10.708 1.813 1.00 0.00 C ATOM 738 CD ARG A 49 -46.632 -11.964 2.602 1.00 0.00 C ATOM 739 NE ARG A 49 -47.079 -13.035 1.653 1.00 0.00 N ATOM 740 CZ ARG A 49 -47.899 -12.773 0.668 1.00 0.00 C ATOM 741 NH1 ARG A 49 -48.433 -11.589 0.550 1.00 0.00 N ATOM 742 NH2 ARG A 49 -48.211 -13.712 -0.183 1.00 0.00 N ATOM 0 HA ARG A 49 -45.285 -8.137 1.726 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -44.084 -10.903 2.261 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -44.973 -9.954 3.436 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -46.969 -9.943 1.876 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -46.077 -10.956 0.758 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -45.804 -12.328 3.210 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -47.442 -11.711 3.285 1.00 0.00 H new ATOM 0 HE ARG A 49 -46.737 -13.988 1.778 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -48.212 -10.860 1.228 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -49.072 -11.392 -0.221 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -47.816 -14.647 -0.079 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -48.850 -13.511 -0.952 1.00 0.00 H new ATOM 756 N SER A 50 -43.301 -7.386 3.121 1.00 0.00 N ATOM 757 CA SER A 50 -42.078 -6.802 3.748 1.00 0.00 C ATOM 758 C SER A 50 -41.130 -6.279 2.667 1.00 0.00 C ATOM 759 O SER A 50 -41.366 -6.438 1.487 1.00 0.00 O ATOM 760 CB SER A 50 -41.366 -7.877 4.570 1.00 0.00 C ATOM 761 OG SER A 50 -42.314 -8.545 5.392 1.00 0.00 O ATOM 0 H SER A 50 -44.184 -7.002 3.457 1.00 0.00 H new ATOM 0 HA SER A 50 -42.371 -5.975 4.395 1.00 0.00 H new ATOM 0 HB2 SER A 50 -40.874 -8.590 3.909 1.00 0.00 H new ATOM 0 HB3 SER A 50 -40.588 -7.425 5.186 1.00 0.00 H new ATOM 0 HG SER A 50 -41.861 -9.236 5.919 1.00 0.00 H new ATOM 767 N CYS A 51 -40.053 -5.654 3.068 1.00 0.00 N ATOM 768 CA CYS A 51 -39.082 -5.118 2.072 1.00 0.00 C ATOM 769 C CYS A 51 -38.500 -6.274 1.257 1.00 0.00 C ATOM 770 O CYS A 51 -38.836 -6.460 0.104 1.00 0.00 O ATOM 771 CB CYS A 51 -37.952 -4.388 2.801 1.00 0.00 C ATOM 772 SG CYS A 51 -36.933 -3.499 1.599 1.00 0.00 S ATOM 0 H CYS A 51 -39.805 -5.492 4.044 1.00 0.00 H new ATOM 0 HA CYS A 51 -39.592 -4.422 1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -38.366 -3.691 3.529 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -37.341 -5.101 3.354 1.00 0.00 H new ATOM 0 HG CYS A 51 -35.974 -2.877 2.219 1.00 0.00 H new ATOM 777 N SER A 52 -37.635 -7.059 1.846 1.00 0.00 N ATOM 778 CA SER A 52 -37.042 -8.208 1.101 1.00 0.00 C ATOM 779 C SER A 52 -38.163 -8.975 0.399 1.00 0.00 C ATOM 780 O SER A 52 -39.263 -9.076 0.906 1.00 0.00 O ATOM 781 CB SER A 52 -36.323 -9.137 2.080 1.00 0.00 C ATOM 782 OG SER A 52 -37.285 -9.809 2.882 1.00 0.00 O ATOM 0 H SER A 52 -37.315 -6.954 2.809 1.00 0.00 H new ATOM 0 HA SER A 52 -36.327 -7.841 0.365 1.00 0.00 H new ATOM 0 HB2 SER A 52 -35.718 -9.861 1.534 1.00 0.00 H new ATOM 0 HB3 SER A 52 -35.643 -8.564 2.711 1.00 0.00 H new ATOM 0 HG SER A 52 -36.828 -10.407 3.510 1.00 0.00 H new ATOM 788 N LYS A 53 -37.913 -9.500 -0.767 1.00 0.00 N ATOM 789 CA LYS A 53 -38.990 -10.232 -1.484 1.00 0.00 C ATOM 790 C LYS A 53 -39.203 -11.602 -0.839 1.00 0.00 C ATOM 791 O LYS A 53 -38.442 -12.524 -1.047 1.00 0.00 O ATOM 792 CB LYS A 53 -38.589 -10.406 -2.950 1.00 0.00 C ATOM 793 CG LYS A 53 -38.694 -9.054 -3.669 1.00 0.00 C ATOM 794 CD LYS A 53 -38.166 -9.177 -5.109 1.00 0.00 C ATOM 795 CE LYS A 53 -39.264 -9.725 -6.028 1.00 0.00 C ATOM 796 NZ LYS A 53 -40.446 -8.818 -5.985 1.00 0.00 N ATOM 0 H LYS A 53 -37.016 -9.454 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 53 -39.919 -9.665 -1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -37.571 -10.788 -3.017 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -39.237 -11.138 -3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -39.731 -8.720 -3.681 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -38.123 -8.300 -3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -37.834 -8.203 -5.467 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -37.299 -9.837 -5.132 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -38.891 -9.806 -7.049 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -39.550 -10.728 -5.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -40.982 -8.904 -6.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -41.056 -9.081 -5.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -40.126 -7.835 -5.868 1.00 0.00 H new ATOM 810 N VAL A 54 -40.244 -11.734 -0.056 1.00 0.00 N ATOM 811 CA VAL A 54 -40.544 -13.033 0.620 1.00 0.00 C ATOM 812 C VAL A 54 -41.967 -13.465 0.264 1.00 0.00 C ATOM 813 O VAL A 54 -42.924 -12.765 0.531 1.00 0.00 O ATOM 814 CB VAL A 54 -40.423 -12.851 2.138 1.00 0.00 C ATOM 815 CG1 VAL A 54 -41.525 -11.910 2.649 1.00 0.00 C ATOM 816 CG2 VAL A 54 -40.549 -14.214 2.824 1.00 0.00 C ATOM 0 H VAL A 54 -40.908 -10.986 0.146 1.00 0.00 H new ATOM 0 HA VAL A 54 -39.839 -13.796 0.290 1.00 0.00 H new ATOM 0 HB VAL A 54 -39.452 -12.413 2.369 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -41.428 -11.789 3.728 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.427 -10.938 2.164 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -42.502 -12.334 2.418 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -40.463 -14.087 3.903 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -41.518 -14.653 2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.756 -14.873 2.472 1.00 0.00 H new ATOM 826 N ILE A 55 -42.108 -14.616 -0.343 1.00 0.00 N ATOM 827 CA ILE A 55 -43.462 -15.123 -0.731 1.00 0.00 C ATOM 828 C ILE A 55 -43.648 -16.527 -0.157 1.00 0.00 C ATOM 829 O ILE A 55 -42.799 -17.384 -0.303 1.00 0.00 O ATOM 830 CB ILE A 55 -43.567 -15.180 -2.257 1.00 0.00 C ATOM 831 CG1 ILE A 55 -44.948 -15.711 -2.650 1.00 0.00 C ATOM 832 CG2 ILE A 55 -42.484 -16.107 -2.815 1.00 0.00 C ATOM 833 CD1 ILE A 55 -45.162 -15.518 -4.152 1.00 0.00 C ATOM 0 H ILE A 55 -41.335 -15.234 -0.590 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.232 -14.458 -0.341 1.00 0.00 H new ATOM 0 HB ILE A 55 -43.429 -14.180 -2.668 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -45.029 -16.767 -2.393 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -45.723 -15.187 -2.091 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -42.562 -16.145 -3.902 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -41.501 -15.728 -2.535 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -42.617 -17.109 -2.406 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -46.145 -15.896 -4.431 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -45.099 -14.457 -4.395 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -44.394 -16.063 -4.702 1.00 0.00 H new ATOM 845 N THR A 56 -44.755 -16.764 0.503 1.00 0.00 N ATOM 846 CA THR A 56 -45.016 -18.110 1.104 1.00 0.00 C ATOM 847 C THR A 56 -46.392 -18.605 0.666 1.00 0.00 C ATOM 848 O THR A 56 -47.406 -18.022 0.994 1.00 0.00 O ATOM 849 CB THR A 56 -44.973 -17.998 2.633 1.00 0.00 C ATOM 850 OG1 THR A 56 -43.641 -17.728 3.046 1.00 0.00 O ATOM 851 CG2 THR A 56 -45.451 -19.308 3.270 1.00 0.00 C ATOM 0 H THR A 56 -45.495 -16.078 0.652 1.00 0.00 H new ATOM 0 HA THR A 56 -44.255 -18.815 0.768 1.00 0.00 H new ATOM 0 HB THR A 56 -45.629 -17.188 2.952 1.00 0.00 H new ATOM 0 HG1 THR A 56 -43.610 -17.654 4.023 1.00 0.00 H new ATOM 0 HG21 THR A 56 -45.417 -19.218 4.356 1.00 0.00 H new ATOM 0 HG22 THR A 56 -46.474 -19.514 2.955 1.00 0.00 H new ATOM 0 HG23 THR A 56 -44.803 -20.125 2.953 1.00 0.00 H new ATOM 859 N LYS A 57 -46.426 -19.706 -0.041 1.00 0.00 N ATOM 860 CA LYS A 57 -47.754 -20.300 -0.479 1.00 0.00 C ATOM 861 C LYS A 57 -47.801 -21.759 -0.033 1.00 0.00 C ATOM 862 O LYS A 57 -47.033 -22.580 -0.493 1.00 0.00 O ATOM 863 CB LYS A 57 -47.974 -20.211 -2.019 1.00 0.00 C ATOM 864 CG LYS A 57 -49.472 -20.332 -2.325 1.00 0.00 C ATOM 865 CD LYS A 57 -49.707 -20.150 -3.830 1.00 0.00 C ATOM 866 CE LYS A 57 -49.036 -21.285 -4.615 1.00 0.00 C ATOM 867 NZ LYS A 57 -49.723 -21.450 -5.926 1.00 0.00 N ATOM 0 H LYS A 57 -45.602 -20.227 -0.340 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.553 -19.722 -0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.589 -19.265 -2.399 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -47.423 -21.005 -2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -49.841 -21.306 -2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -50.029 -19.580 -1.766 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -50.777 -20.137 -4.039 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -49.307 -19.189 -4.154 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -47.981 -21.061 -4.770 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -49.084 -22.214 -4.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -49.271 -22.219 -6.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -50.724 -21.682 -5.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -49.655 -20.565 -6.468 1.00 0.00 H new ATOM 881 N THR A 58 -48.693 -22.085 0.872 1.00 0.00 N ATOM 882 CA THR A 58 -48.798 -23.493 1.375 1.00 0.00 C ATOM 883 C THR A 58 -50.185 -24.055 1.063 1.00 0.00 C ATOM 884 O THR A 58 -51.188 -23.393 1.242 1.00 0.00 O ATOM 885 CB THR A 58 -48.586 -23.501 2.891 1.00 0.00 C ATOM 886 OG1 THR A 58 -47.343 -22.884 3.197 1.00 0.00 O ATOM 887 CG2 THR A 58 -48.582 -24.944 3.400 1.00 0.00 C ATOM 0 H THR A 58 -49.358 -21.432 1.287 1.00 0.00 H new ATOM 0 HA THR A 58 -48.041 -24.107 0.887 1.00 0.00 H new ATOM 0 HB THR A 58 -49.393 -22.951 3.374 1.00 0.00 H new ATOM 0 HG1 THR A 58 -47.278 -22.742 4.164 1.00 0.00 H new ATOM 0 HG21 THR A 58 -48.431 -24.949 4.479 1.00 0.00 H new ATOM 0 HG22 THR A 58 -49.536 -25.415 3.165 1.00 0.00 H new ATOM 0 HG23 THR A 58 -47.776 -25.497 2.918 1.00 0.00 H new ATOM 895 N VAL A 59 -50.244 -25.287 0.619 1.00 0.00 N ATOM 896 CA VAL A 59 -51.564 -25.932 0.312 1.00 0.00 C ATOM 897 C VAL A 59 -51.599 -27.320 0.952 1.00 0.00 C ATOM 898 O VAL A 59 -50.777 -28.166 0.664 1.00 0.00 O ATOM 899 CB VAL A 59 -51.785 -26.035 -1.207 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.372 -24.722 -1.881 1.00 0.00 C ATOM 901 CG2 VAL A 59 -50.971 -27.196 -1.807 1.00 0.00 C ATOM 0 H VAL A 59 -49.430 -25.879 0.454 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.366 -25.319 0.722 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.843 -26.226 -1.384 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.530 -24.800 -2.957 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -51.973 -23.904 -1.484 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.318 -24.527 -1.683 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.146 -27.246 -2.882 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.910 -27.032 -1.619 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.280 -28.134 -1.345 1.00 0.00 H new ATOM 911 N THR A 60 -52.548 -27.551 1.820 1.00 0.00 N ATOM 912 CA THR A 60 -52.667 -28.879 2.506 1.00 0.00 C ATOM 913 C THR A 60 -53.901 -29.616 1.984 1.00 0.00 C ATOM 914 O THR A 60 -54.970 -29.046 1.889 1.00 0.00 O ATOM 915 CB THR A 60 -52.818 -28.653 4.012 1.00 0.00 C ATOM 916 OG1 THR A 60 -54.083 -28.061 4.273 1.00 0.00 O ATOM 917 CG2 THR A 60 -51.707 -27.728 4.508 1.00 0.00 C ATOM 0 H THR A 60 -53.257 -26.869 2.089 1.00 0.00 H new ATOM 0 HA THR A 60 -51.776 -29.474 2.306 1.00 0.00 H new ATOM 0 HB THR A 60 -52.747 -29.608 4.532 1.00 0.00 H new ATOM 0 HG1 THR A 60 -54.656 -28.152 3.483 1.00 0.00 H new ATOM 0 HG21 THR A 60 -51.818 -27.569 5.581 1.00 0.00 H new ATOM 0 HG22 THR A 60 -50.737 -28.183 4.307 1.00 0.00 H new ATOM 0 HG23 THR A 60 -51.773 -26.771 3.991 1.00 0.00 H new ATOM 925 N ASN A 61 -53.769 -30.882 1.654 1.00 0.00 N ATOM 926 CA ASN A 61 -54.956 -31.664 1.144 1.00 0.00 C ATOM 927 C ASN A 61 -55.005 -33.040 1.846 1.00 0.00 C ATOM 928 O ASN A 61 -54.094 -33.403 2.564 1.00 0.00 O ATOM 929 CB ASN A 61 -54.864 -31.843 -0.385 1.00 0.00 C ATOM 930 CG ASN A 61 -56.244 -32.210 -0.938 1.00 0.00 C ATOM 931 OD1 ASN A 61 -57.157 -31.409 -0.905 1.00 0.00 O ATOM 932 ND2 ASN A 61 -56.435 -33.396 -1.447 1.00 0.00 N ATOM 0 H ASN A 61 -52.898 -31.409 1.714 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.871 -31.115 1.368 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -54.507 -30.924 -0.849 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -54.143 -32.624 -0.628 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -57.351 -33.651 -1.817 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -55.669 -34.069 -1.475 1.00 0.00 H new ATOM 939 N ALA A 62 -56.081 -33.785 1.692 1.00 0.00 N ATOM 940 CA ALA A 62 -56.205 -35.099 2.400 1.00 0.00 C ATOM 941 C ALA A 62 -55.105 -36.091 1.997 1.00 0.00 C ATOM 942 O ALA A 62 -54.576 -36.795 2.834 1.00 0.00 O ATOM 943 CB ALA A 62 -57.569 -35.709 2.079 1.00 0.00 C ATOM 0 H ALA A 62 -56.877 -33.536 1.105 1.00 0.00 H new ATOM 0 HA ALA A 62 -56.100 -34.909 3.468 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.669 -36.667 2.590 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -58.357 -35.035 2.414 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.655 -35.861 1.003 1.00 0.00 H new ATOM 949 N ASP A 63 -54.774 -36.198 0.740 1.00 0.00 N ATOM 950 CA ASP A 63 -53.739 -37.192 0.335 1.00 0.00 C ATOM 951 C ASP A 63 -52.364 -36.774 0.856 1.00 0.00 C ATOM 952 O ASP A 63 -51.374 -37.433 0.606 1.00 0.00 O ATOM 953 CB ASP A 63 -53.693 -37.282 -1.193 1.00 0.00 C ATOM 954 CG ASP A 63 -55.107 -37.511 -1.734 1.00 0.00 C ATOM 955 OD1 ASP A 63 -55.630 -38.594 -1.528 1.00 0.00 O ATOM 956 OD2 ASP A 63 -55.641 -36.600 -2.345 1.00 0.00 O ATOM 0 H ASP A 63 -55.171 -35.645 -0.020 1.00 0.00 H new ATOM 0 HA ASP A 63 -53.998 -38.162 0.759 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -53.277 -36.365 -1.610 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -53.038 -38.097 -1.500 1.00 0.00 H new ATOM 961 N GLY A 64 -52.290 -35.698 1.589 1.00 0.00 N ATOM 962 CA GLY A 64 -50.971 -35.261 2.137 1.00 0.00 C ATOM 963 C GLY A 64 -50.334 -34.223 1.208 1.00 0.00 C ATOM 964 O GLY A 64 -49.182 -33.875 1.368 1.00 0.00 O ATOM 0 H GLY A 64 -53.082 -35.103 1.833 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -51.104 -34.837 3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.309 -36.121 2.243 1.00 0.00 H new ATOM 968 N ARG A 65 -51.063 -33.710 0.245 1.00 0.00 N ATOM 969 CA ARG A 65 -50.459 -32.687 -0.650 1.00 0.00 C ATOM 970 C ARG A 65 -50.130 -31.457 0.196 1.00 0.00 C ATOM 971 O ARG A 65 -50.854 -30.482 0.199 1.00 0.00 O ATOM 972 CB ARG A 65 -51.449 -32.313 -1.762 1.00 0.00 C ATOM 973 CG ARG A 65 -50.693 -31.644 -2.921 1.00 0.00 C ATOM 974 CD ARG A 65 -51.674 -31.249 -4.050 1.00 0.00 C ATOM 975 NE ARG A 65 -51.122 -31.663 -5.382 1.00 0.00 N ATOM 976 CZ ARG A 65 -49.881 -31.412 -5.715 1.00 0.00 C ATOM 977 NH1 ARG A 65 -49.112 -30.716 -4.924 1.00 0.00 N ATOM 978 NH2 ARG A 65 -49.417 -31.838 -6.858 1.00 0.00 N ATOM 0 H ARG A 65 -52.033 -33.954 0.046 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.554 -33.077 -1.116 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -51.966 -33.204 -2.118 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -52.210 -31.637 -1.373 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -50.170 -30.759 -2.559 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -49.936 -32.325 -3.310 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -52.641 -31.724 -3.885 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -51.842 -30.172 -4.036 1.00 0.00 H new ATOM 0 HE ARG A 65 -51.727 -32.151 -6.043 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -49.476 -30.363 -4.039 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -48.146 -30.525 -5.190 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -50.021 -32.365 -7.489 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -48.451 -31.644 -7.120 1.00 0.00 H new ATOM 992 N THR A 66 -49.045 -31.511 0.926 1.00 0.00 N ATOM 993 CA THR A 66 -48.646 -30.369 1.800 1.00 0.00 C ATOM 994 C THR A 66 -47.407 -29.710 1.205 1.00 0.00 C ATOM 995 O THR A 66 -46.303 -29.896 1.675 1.00 0.00 O ATOM 996 CB THR A 66 -48.330 -30.899 3.201 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.215 -31.778 3.132 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.545 -31.654 3.750 1.00 0.00 C ATOM 0 H THR A 66 -48.411 -32.309 0.953 1.00 0.00 H new ATOM 0 HA THR A 66 -49.453 -29.640 1.865 1.00 0.00 H new ATOM 0 HB THR A 66 -48.095 -30.064 3.862 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.433 -31.289 2.801 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.319 -32.031 4.747 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.400 -30.979 3.802 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.782 -32.490 3.092 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.582 -28.951 0.158 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.417 -28.288 -0.493 1.00 0.00 C ATOM 1008 C GLU A 67 -46.248 -26.880 0.094 1.00 0.00 C ATOM 1009 O GLU A 67 -47.104 -26.035 -0.057 1.00 0.00 O ATOM 1010 CB GLU A 67 -46.694 -28.192 -2.003 1.00 0.00 C ATOM 1011 CG GLU A 67 -45.388 -27.983 -2.778 1.00 0.00 C ATOM 1012 CD GLU A 67 -45.670 -28.081 -4.279 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -46.554 -27.380 -4.742 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -44.996 -28.856 -4.938 1.00 0.00 O ATOM 0 H GLU A 67 -48.485 -28.761 -0.276 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.506 -28.860 -0.319 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.186 -29.102 -2.347 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -47.377 -27.366 -2.201 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -44.962 -27.009 -2.539 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -44.653 -28.733 -2.484 1.00 0.00 H new ATOM 1021 N THR A 68 -45.151 -26.623 0.765 1.00 0.00 N ATOM 1022 CA THR A 68 -44.935 -25.269 1.365 1.00 0.00 C ATOM 1023 C THR A 68 -44.059 -24.433 0.443 1.00 0.00 C ATOM 1024 O THR A 68 -42.875 -24.669 0.303 1.00 0.00 O ATOM 1025 CB THR A 68 -44.249 -25.427 2.730 1.00 0.00 C ATOM 1026 OG1 THR A 68 -44.832 -26.524 3.420 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.429 -24.151 3.559 1.00 0.00 C ATOM 0 H THR A 68 -44.397 -27.291 0.923 1.00 0.00 H new ATOM 0 HA THR A 68 -45.894 -24.768 1.494 1.00 0.00 H new ATOM 0 HB THR A 68 -43.184 -25.606 2.579 1.00 0.00 H new ATOM 0 HG1 THR A 68 -44.397 -26.631 4.292 1.00 0.00 H new ATOM 0 HG21 THR A 68 -43.939 -24.273 4.525 1.00 0.00 H new ATOM 0 HG22 THR A 68 -43.984 -23.308 3.030 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.492 -23.963 3.712 1.00 0.00 H new ATOM 1035 N THR A 69 -44.635 -23.435 -0.171 1.00 0.00 N ATOM 1036 CA THR A 69 -43.844 -22.555 -1.067 1.00 0.00 C ATOM 1037 C THR A 69 -43.195 -21.481 -0.200 1.00 0.00 C ATOM 1038 O THR A 69 -43.051 -20.342 -0.597 1.00 0.00 O ATOM 1039 CB THR A 69 -44.760 -21.912 -2.117 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.689 -22.879 -2.586 1.00 0.00 O ATOM 1041 CG2 THR A 69 -43.921 -21.399 -3.290 1.00 0.00 C ATOM 0 H THR A 69 -45.623 -23.194 -0.088 1.00 0.00 H new ATOM 0 HA THR A 69 -43.082 -23.129 -1.595 1.00 0.00 H new ATOM 0 HB THR A 69 -45.296 -21.077 -1.667 1.00 0.00 H new ATOM 0 HG1 THR A 69 -46.486 -22.871 -2.015 1.00 0.00 H new ATOM 0 HG21 THR A 69 -44.575 -20.943 -4.033 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.208 -20.657 -2.930 1.00 0.00 H new ATOM 0 HG23 THR A 69 -43.382 -22.231 -3.743 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.818 -21.854 0.995 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.166 -20.878 1.926 1.00 0.00 C ATOM 1051 C LYS A 70 -40.824 -20.431 1.338 1.00 0.00 C ATOM 1052 O LYS A 70 -39.779 -20.646 1.920 1.00 0.00 O ATOM 1053 CB LYS A 70 -41.919 -21.536 3.290 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.293 -22.918 3.088 1.00 0.00 C ATOM 1055 CD LYS A 70 -40.789 -23.451 4.431 1.00 0.00 C ATOM 1056 CE LYS A 70 -40.328 -24.901 4.264 1.00 0.00 C ATOM 1057 NZ LYS A 70 -39.935 -25.453 5.591 1.00 0.00 N ATOM 0 H LYS A 70 -42.933 -22.796 1.370 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.823 -20.017 2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.259 -20.911 3.892 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -42.858 -21.627 3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -42.028 -23.603 2.665 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.469 -22.855 2.377 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -39.965 -22.836 4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -41.581 -23.394 5.178 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -41.129 -25.501 3.831 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -39.485 -24.949 3.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -39.622 -26.438 5.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -39.158 -24.886 5.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -40.750 -25.421 6.236 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.840 -19.810 0.187 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.562 -19.355 -0.439 1.00 0.00 C ATOM 1073 C GLU A 71 -39.214 -17.951 0.068 1.00 0.00 C ATOM 1074 O GLU A 71 -40.085 -17.165 0.383 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.725 -19.317 -1.960 1.00 0.00 C ATOM 1076 CG GLU A 71 -40.124 -20.706 -2.464 1.00 0.00 C ATOM 1077 CD GLU A 71 -38.932 -21.656 -2.340 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -38.126 -21.686 -3.255 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -38.844 -22.337 -1.332 1.00 0.00 O ATOM 0 H GLU A 71 -41.683 -19.598 -0.347 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.763 -20.047 -0.173 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.484 -18.586 -2.237 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.793 -19.002 -2.429 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -40.967 -21.086 -1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.450 -20.648 -3.503 1.00 0.00 H new ATOM 1086 N VAL A 72 -37.943 -17.630 0.139 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.517 -16.280 0.613 1.00 0.00 C ATOM 1088 C VAL A 72 -36.546 -15.698 -0.407 1.00 0.00 C ATOM 1089 O VAL A 72 -35.472 -16.227 -0.614 1.00 0.00 O ATOM 1090 CB VAL A 72 -36.812 -16.416 1.963 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -36.600 -15.030 2.574 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -37.671 -17.263 2.905 1.00 0.00 C ATOM 0 H VAL A 72 -37.177 -18.254 -0.115 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.384 -15.628 0.724 1.00 0.00 H new ATOM 0 HB VAL A 72 -35.846 -16.899 1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -36.097 -15.129 3.536 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -35.986 -14.427 1.905 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -37.565 -14.544 2.717 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -37.168 -17.360 3.867 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -38.638 -16.781 3.048 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -37.819 -18.252 2.472 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.905 -14.610 -1.044 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.989 -13.988 -2.051 1.00 0.00 C ATOM 1104 C VAL A 73 -35.452 -12.678 -1.495 1.00 0.00 C ATOM 1105 O VAL A 73 -36.184 -11.824 -1.027 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.731 -13.713 -3.357 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -35.791 -12.996 -4.331 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -37.201 -15.035 -3.983 1.00 0.00 C ATOM 0 H VAL A 73 -37.793 -14.126 -0.910 1.00 0.00 H new ATOM 0 HA VAL A 73 -35.169 -14.677 -2.253 1.00 0.00 H new ATOM 0 HB VAL A 73 -37.599 -13.087 -3.151 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -36.317 -12.798 -5.265 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -35.462 -12.054 -3.893 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.924 -13.626 -4.530 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.729 -14.829 -4.914 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -36.337 -15.668 -4.188 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.870 -15.547 -3.292 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.173 -12.524 -1.554 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.528 -11.279 -1.040 1.00 0.00 C ATOM 1120 C LYS A 74 -33.518 -10.216 -2.141 1.00 0.00 C ATOM 1121 O LYS A 74 -33.705 -10.510 -3.305 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.091 -11.584 -0.613 1.00 0.00 C ATOM 1123 CG LYS A 74 -31.307 -12.140 -1.804 1.00 0.00 C ATOM 1124 CD LYS A 74 -29.911 -12.562 -1.343 1.00 0.00 C ATOM 1125 CE LYS A 74 -29.083 -13.000 -2.552 1.00 0.00 C ATOM 1126 NZ LYS A 74 -28.893 -11.842 -3.470 1.00 0.00 N ATOM 0 H LYS A 74 -33.527 -13.212 -1.941 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.090 -10.909 -0.182 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.612 -10.679 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -32.089 -12.305 0.205 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -31.833 -12.993 -2.233 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -31.231 -11.386 -2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -29.419 -11.733 -0.833 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -29.985 -13.379 -0.625 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -28.116 -13.381 -2.225 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -29.586 -13.814 -3.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -28.080 -12.023 -4.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -29.749 -11.712 -4.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -28.717 -10.982 -2.912 1.00 0.00 H new