USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 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 -66:sc= 0.943 USER MOD Single : A 53 LYS NZ :NH3+ -151:sc= -0.269 (180deg=-1.27!) USER MOD Single : A 56 THR OG1 : rot 34:sc= 1.05 USER MOD Single : A 57 LYS NZ :NH3+ 138:sc= -0.34 (180deg=-1.42!) USER MOD Single : A 58 THR OG1 : rot 24:sc= 0.671 USER MOD Single : A 60 THR OG1 : rot 16:sc= 0.105 USER MOD Single : A 61 ASN : amide:sc= -7.46! C(o=-7.5!,f=-11!) USER MOD Single : A 66 THR OG1 : rot 61:sc= 1.15 USER MOD Single : A 68 THR OG1 : rot 50:sc= 0.215 USER MOD Single : A 69 THR OG1 : rot 86:sc= 0.656 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 161:sc= -0.11 (180deg=-0.712) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -44.116 -9.563 1.649 1.00 0.00 N ATOM 733 CA ARG A 49 -43.434 -8.456 2.384 1.00 0.00 C ATOM 734 C ARG A 49 -43.157 -7.298 1.425 1.00 0.00 C ATOM 735 O ARG A 49 -42.652 -7.488 0.336 1.00 0.00 O ATOM 736 CB ARG A 49 -42.111 -8.969 2.956 1.00 0.00 C ATOM 737 CG ARG A 49 -41.471 -7.880 3.819 1.00 0.00 C ATOM 738 CD ARG A 49 -40.228 -8.442 4.511 1.00 0.00 C ATOM 739 NE ARG A 49 -40.631 -9.519 5.459 1.00 0.00 N ATOM 740 CZ ARG A 49 -39.735 -10.340 5.933 1.00 0.00 C ATOM 741 NH1 ARG A 49 -38.485 -10.221 5.573 1.00 0.00 N ATOM 742 NH2 ARG A 49 -40.086 -11.282 6.765 1.00 0.00 N ATOM 0 HA ARG A 49 -44.075 -8.109 3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -42.284 -9.865 3.552 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -41.437 -9.249 2.146 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -41.200 -7.024 3.201 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -42.184 -7.524 4.562 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -39.533 -8.837 3.770 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -39.706 -7.648 5.046 1.00 0.00 H new ATOM 0 HE ARG A 49 -41.608 -9.614 5.737 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -38.210 -9.486 4.921 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -37.784 -10.863 5.944 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -41.062 -11.377 7.045 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -39.384 -11.923 7.135 1.00 0.00 H new ATOM 756 N SER A 50 -43.487 -6.097 1.821 1.00 0.00 N ATOM 757 CA SER A 50 -43.249 -4.920 0.936 1.00 0.00 C ATOM 758 C SER A 50 -41.838 -4.991 0.343 1.00 0.00 C ATOM 759 O SER A 50 -41.611 -5.621 -0.671 1.00 0.00 O ATOM 760 CB SER A 50 -43.391 -3.634 1.751 1.00 0.00 C ATOM 761 OG SER A 50 -44.741 -3.493 2.174 1.00 0.00 O ATOM 0 H SER A 50 -43.913 -5.880 2.722 1.00 0.00 H new ATOM 0 HA SER A 50 -43.980 -4.926 0.128 1.00 0.00 H new ATOM 0 HB2 SER A 50 -42.728 -3.663 2.616 1.00 0.00 H new ATOM 0 HB3 SER A 50 -43.094 -2.774 1.150 1.00 0.00 H new ATOM 0 HG SER A 50 -44.835 -2.670 2.698 1.00 0.00 H new ATOM 767 N CYS A 51 -40.890 -4.347 0.966 1.00 0.00 N ATOM 768 CA CYS A 51 -39.499 -4.378 0.436 1.00 0.00 C ATOM 769 C CYS A 51 -39.019 -5.831 0.357 1.00 0.00 C ATOM 770 O CYS A 51 -39.584 -6.714 0.971 1.00 0.00 O ATOM 771 CB CYS A 51 -38.580 -3.566 1.363 1.00 0.00 C ATOM 772 SG CYS A 51 -37.212 -2.869 0.404 1.00 0.00 S ATOM 0 H CYS A 51 -41.019 -3.801 1.818 1.00 0.00 H new ATOM 0 HA CYS A 51 -39.474 -3.939 -0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -39.145 -2.767 1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -38.193 -4.204 2.157 1.00 0.00 H new ATOM 0 HG CYS A 51 -36.438 -2.181 1.190 1.00 0.00 H new ATOM 777 N SER A 52 -37.983 -6.085 -0.394 1.00 0.00 N ATOM 778 CA SER A 52 -37.474 -7.480 -0.509 1.00 0.00 C ATOM 779 C SER A 52 -38.559 -8.371 -1.120 1.00 0.00 C ATOM 780 O SER A 52 -39.738 -8.112 -0.986 1.00 0.00 O ATOM 781 CB SER A 52 -37.105 -8.004 0.881 1.00 0.00 C ATOM 782 OG SER A 52 -38.247 -8.605 1.474 1.00 0.00 O ATOM 0 H SER A 52 -37.468 -5.388 -0.932 1.00 0.00 H new ATOM 0 HA SER A 52 -36.591 -7.493 -1.148 1.00 0.00 H new ATOM 0 HB2 SER A 52 -36.296 -8.730 0.806 1.00 0.00 H new ATOM 0 HB3 SER A 52 -36.744 -7.187 1.506 1.00 0.00 H new ATOM 0 HG SER A 52 -38.929 -7.921 1.637 1.00 0.00 H new ATOM 788 N LYS A 53 -38.166 -9.422 -1.791 1.00 0.00 N ATOM 789 CA LYS A 53 -39.168 -10.340 -2.413 1.00 0.00 C ATOM 790 C LYS A 53 -39.429 -11.513 -1.464 1.00 0.00 C ATOM 791 O LYS A 53 -38.565 -12.334 -1.228 1.00 0.00 O ATOM 792 CB LYS A 53 -38.618 -10.863 -3.751 1.00 0.00 C ATOM 793 CG LYS A 53 -38.878 -9.835 -4.859 1.00 0.00 C ATOM 794 CD LYS A 53 -38.213 -8.507 -4.493 1.00 0.00 C ATOM 795 CE LYS A 53 -38.203 -7.586 -5.713 1.00 0.00 C ATOM 796 NZ LYS A 53 -37.488 -8.256 -6.836 1.00 0.00 N ATOM 0 H LYS A 53 -37.191 -9.686 -1.936 1.00 0.00 H new ATOM 0 HA LYS A 53 -40.100 -9.805 -2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -37.549 -11.055 -3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -39.093 -11.811 -4.004 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -38.485 -10.201 -5.808 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -39.950 -9.692 -4.992 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -38.751 -8.034 -3.672 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -37.194 -8.682 -4.148 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -39.224 -7.347 -6.009 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -37.713 -6.644 -5.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -37.051 -7.537 -7.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -36.749 -8.881 -6.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -38.164 -8.819 -7.391 1.00 0.00 H new ATOM 810 N VAL A 54 -40.616 -11.591 -0.914 1.00 0.00 N ATOM 811 CA VAL A 54 -40.955 -12.704 0.030 1.00 0.00 C ATOM 812 C VAL A 54 -42.237 -13.395 -0.440 1.00 0.00 C ATOM 813 O VAL A 54 -43.297 -12.801 -0.471 1.00 0.00 O ATOM 814 CB VAL A 54 -41.176 -12.123 1.428 1.00 0.00 C ATOM 815 CG1 VAL A 54 -41.565 -13.242 2.396 1.00 0.00 C ATOM 816 CG2 VAL A 54 -39.885 -11.460 1.913 1.00 0.00 C ATOM 0 H VAL A 54 -41.372 -10.926 -1.079 1.00 0.00 H new ATOM 0 HA VAL A 54 -40.140 -13.427 0.055 1.00 0.00 H new ATOM 0 HB VAL A 54 -41.976 -11.384 1.389 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -41.722 -12.825 3.391 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -42.484 -13.717 2.053 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -40.767 -13.983 2.435 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -40.041 -11.045 2.909 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -39.087 -12.201 1.949 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.607 -10.660 1.227 1.00 0.00 H new ATOM 826 N ILE A 55 -42.145 -14.653 -0.798 1.00 0.00 N ATOM 827 CA ILE A 55 -43.350 -15.414 -1.264 1.00 0.00 C ATOM 828 C ILE A 55 -43.456 -16.709 -0.456 1.00 0.00 C ATOM 829 O ILE A 55 -42.546 -17.519 -0.436 1.00 0.00 O ATOM 830 CB ILE A 55 -43.205 -15.735 -2.760 1.00 0.00 C ATOM 831 CG1 ILE A 55 -41.969 -16.649 -3.004 1.00 0.00 C ATOM 832 CG2 ILE A 55 -43.045 -14.417 -3.531 1.00 0.00 C ATOM 833 CD1 ILE A 55 -42.401 -18.118 -3.150 1.00 0.00 C ATOM 0 H ILE A 55 -41.279 -15.191 -0.788 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.251 -14.818 -1.118 1.00 0.00 H new ATOM 0 HB ILE A 55 -44.092 -16.265 -3.107 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -41.445 -16.328 -3.904 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -41.268 -16.551 -2.175 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -42.941 -14.628 -4.595 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -43.923 -13.792 -3.369 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -42.157 -13.894 -3.176 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -41.522 -18.740 -3.320 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -42.904 -18.442 -2.239 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -43.083 -18.214 -3.995 1.00 0.00 H new ATOM 845 N THR A 56 -44.559 -16.904 0.228 1.00 0.00 N ATOM 846 CA THR A 56 -44.740 -18.136 1.051 1.00 0.00 C ATOM 847 C THR A 56 -46.093 -18.767 0.738 1.00 0.00 C ATOM 848 O THR A 56 -47.131 -18.220 1.060 1.00 0.00 O ATOM 849 CB THR A 56 -44.686 -17.763 2.535 1.00 0.00 C ATOM 850 OG1 THR A 56 -45.718 -16.830 2.823 1.00 0.00 O ATOM 851 CG2 THR A 56 -43.328 -17.137 2.859 1.00 0.00 C ATOM 0 H THR A 56 -45.346 -16.255 0.249 1.00 0.00 H new ATOM 0 HA THR A 56 -43.947 -18.847 0.820 1.00 0.00 H new ATOM 0 HB THR A 56 -44.823 -18.659 3.140 1.00 0.00 H new ATOM 0 HG1 THR A 56 -46.500 -17.025 2.266 1.00 0.00 H new ATOM 0 HG21 THR A 56 -43.292 -16.872 3.916 1.00 0.00 H new ATOM 0 HG22 THR A 56 -42.536 -17.852 2.637 1.00 0.00 H new ATOM 0 HG23 THR A 56 -43.187 -16.240 2.256 1.00 0.00 H new ATOM 859 N LYS A 57 -46.085 -19.927 0.132 1.00 0.00 N ATOM 860 CA LYS A 57 -47.379 -20.635 -0.191 1.00 0.00 C ATOM 861 C LYS A 57 -47.351 -22.027 0.449 1.00 0.00 C ATOM 862 O LYS A 57 -46.595 -22.889 0.049 1.00 0.00 O ATOM 863 CB LYS A 57 -47.577 -20.748 -1.727 1.00 0.00 C ATOM 864 CG LYS A 57 -46.756 -19.660 -2.435 1.00 0.00 C ATOM 865 CD LYS A 57 -46.994 -19.721 -3.956 1.00 0.00 C ATOM 866 CE LYS A 57 -48.258 -18.937 -4.333 1.00 0.00 C ATOM 867 NZ LYS A 57 -48.137 -17.529 -3.856 1.00 0.00 N ATOM 0 H LYS A 57 -45.241 -20.422 -0.157 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.215 -20.062 0.209 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.266 -21.734 -2.072 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.633 -20.641 -1.976 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.036 -18.678 -2.055 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -45.696 -19.795 -2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -46.133 -19.309 -4.482 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -47.094 -20.759 -4.273 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -48.399 -18.954 -5.414 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -49.135 -19.407 -3.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -48.492 -16.882 -4.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -48.696 -17.408 -2.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -47.139 -17.314 -3.659 1.00 0.00 H new ATOM 881 N THR A 58 -48.177 -22.245 1.444 1.00 0.00 N ATOM 882 CA THR A 58 -48.220 -23.574 2.132 1.00 0.00 C ATOM 883 C THR A 58 -49.627 -24.159 2.008 1.00 0.00 C ATOM 884 O THR A 58 -50.601 -23.530 2.373 1.00 0.00 O ATOM 885 CB THR A 58 -47.882 -23.386 3.614 1.00 0.00 C ATOM 886 OG1 THR A 58 -48.858 -22.546 4.216 1.00 0.00 O ATOM 887 CG2 THR A 58 -46.501 -22.746 3.750 1.00 0.00 C ATOM 0 H THR A 58 -48.829 -21.552 1.812 1.00 0.00 H new ATOM 0 HA THR A 58 -47.498 -24.249 1.673 1.00 0.00 H new ATOM 0 HB THR A 58 -47.878 -24.356 4.112 1.00 0.00 H new ATOM 0 HG1 THR A 58 -49.691 -22.592 3.702 1.00 0.00 H new ATOM 0 HG21 THR A 58 -46.264 -22.614 4.806 1.00 0.00 H new ATOM 0 HG22 THR A 58 -45.754 -23.391 3.288 1.00 0.00 H new ATOM 0 HG23 THR A 58 -46.499 -21.776 3.253 1.00 0.00 H new ATOM 895 N VAL A 59 -49.741 -25.368 1.510 1.00 0.00 N ATOM 896 CA VAL A 59 -51.091 -26.015 1.373 1.00 0.00 C ATOM 897 C VAL A 59 -51.037 -27.433 1.943 1.00 0.00 C ATOM 898 O VAL A 59 -50.308 -28.280 1.469 1.00 0.00 O ATOM 899 CB VAL A 59 -51.538 -26.048 -0.099 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.240 -24.696 -0.760 1.00 0.00 C ATOM 901 CG2 VAL A 59 -50.817 -27.169 -0.871 1.00 0.00 C ATOM 0 H VAL A 59 -48.957 -25.938 1.191 1.00 0.00 H new ATOM 0 HA VAL A 59 -51.820 -25.427 1.932 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.610 -26.245 -0.127 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.558 -24.723 -1.802 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -51.781 -23.908 -0.236 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.170 -24.496 -0.712 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.152 -27.170 -1.908 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.741 -27.000 -0.837 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.048 -28.132 -0.415 1.00 0.00 H new ATOM 911 N THR A 60 -51.824 -27.687 2.955 1.00 0.00 N ATOM 912 CA THR A 60 -51.874 -29.043 3.591 1.00 0.00 C ATOM 913 C THR A 60 -53.251 -29.661 3.336 1.00 0.00 C ATOM 914 O THR A 60 -54.261 -29.002 3.486 1.00 0.00 O ATOM 915 CB THR A 60 -51.654 -28.902 5.099 1.00 0.00 C ATOM 916 OG1 THR A 60 -52.714 -28.142 5.661 1.00 0.00 O ATOM 917 CG2 THR A 60 -50.322 -28.196 5.360 1.00 0.00 C ATOM 0 H THR A 60 -52.448 -27.000 3.378 1.00 0.00 H new ATOM 0 HA THR A 60 -51.098 -29.680 3.167 1.00 0.00 H new ATOM 0 HB THR A 60 -51.633 -29.891 5.557 1.00 0.00 H new ATOM 0 HG1 THR A 60 -53.460 -28.101 5.026 1.00 0.00 H new ATOM 0 HG21 THR A 60 -50.167 -28.097 6.434 1.00 0.00 H new ATOM 0 HG22 THR A 60 -49.510 -28.781 4.929 1.00 0.00 H new ATOM 0 HG23 THR A 60 -50.339 -27.207 4.903 1.00 0.00 H new ATOM 925 N ASN A 61 -53.321 -30.914 2.969 1.00 0.00 N ATOM 926 CA ASN A 61 -54.670 -31.520 2.735 1.00 0.00 C ATOM 927 C ASN A 61 -54.564 -33.067 2.695 1.00 0.00 C ATOM 928 O ASN A 61 -53.486 -33.617 2.584 1.00 0.00 O ATOM 929 CB ASN A 61 -55.268 -30.966 1.422 1.00 0.00 C ATOM 930 CG ASN A 61 -56.448 -31.831 0.970 1.00 0.00 C ATOM 931 OD1 ASN A 61 -56.480 -32.299 -0.151 1.00 0.00 O ATOM 932 ND2 ASN A 61 -57.428 -32.064 1.801 1.00 0.00 N ATOM 0 H ASN A 61 -52.524 -31.534 2.823 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.335 -31.253 3.556 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -55.598 -29.938 1.570 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -54.503 -30.947 0.645 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -58.219 -32.638 1.509 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -57.403 -31.672 2.742 1.00 0.00 H new ATOM 939 N ALA A 62 -55.679 -33.770 2.799 1.00 0.00 N ATOM 940 CA ALA A 62 -55.662 -35.268 2.782 1.00 0.00 C ATOM 941 C ALA A 62 -55.420 -35.803 1.367 1.00 0.00 C ATOM 942 O ALA A 62 -55.166 -36.975 1.172 1.00 0.00 O ATOM 943 CB ALA A 62 -57.008 -35.788 3.293 1.00 0.00 C ATOM 0 H ALA A 62 -56.607 -33.358 2.896 1.00 0.00 H new ATOM 0 HA ALA A 62 -54.850 -35.612 3.423 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.004 -36.878 3.284 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.172 -35.434 4.311 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.808 -35.423 2.649 1.00 0.00 H new ATOM 949 N ASP A 63 -55.494 -34.959 0.382 1.00 0.00 N ATOM 950 CA ASP A 63 -55.267 -35.423 -1.016 1.00 0.00 C ATOM 951 C ASP A 63 -53.773 -35.665 -1.240 1.00 0.00 C ATOM 952 O ASP A 63 -53.332 -35.888 -2.349 1.00 0.00 O ATOM 953 CB ASP A 63 -55.764 -34.361 -1.999 1.00 0.00 C ATOM 954 CG ASP A 63 -57.271 -34.164 -1.818 1.00 0.00 C ATOM 955 OD1 ASP A 63 -57.920 -35.092 -1.364 1.00 0.00 O ATOM 956 OD2 ASP A 63 -57.749 -33.089 -2.140 1.00 0.00 O ATOM 0 H ASP A 63 -55.702 -33.965 0.481 1.00 0.00 H new ATOM 0 HA ASP A 63 -55.814 -36.351 -1.179 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -55.240 -33.420 -1.830 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -55.547 -34.667 -3.022 1.00 0.00 H new ATOM 961 N GLY A 64 -52.989 -35.618 -0.196 1.00 0.00 N ATOM 962 CA GLY A 64 -51.525 -35.842 -0.359 1.00 0.00 C ATOM 963 C GLY A 64 -50.870 -34.533 -0.809 1.00 0.00 C ATOM 964 O GLY A 64 -49.711 -34.505 -1.175 1.00 0.00 O ATOM 0 H GLY A 64 -53.298 -35.435 0.759 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -51.088 -36.178 0.581 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -51.343 -36.627 -1.094 1.00 0.00 H new ATOM 968 N ARG A 65 -51.598 -33.439 -0.778 1.00 0.00 N ATOM 969 CA ARG A 65 -51.008 -32.136 -1.198 1.00 0.00 C ATOM 970 C ARG A 65 -50.424 -31.442 0.034 1.00 0.00 C ATOM 971 O ARG A 65 -51.125 -30.786 0.778 1.00 0.00 O ATOM 972 CB ARG A 65 -52.101 -31.254 -1.819 1.00 0.00 C ATOM 973 CG ARG A 65 -52.352 -31.682 -3.269 1.00 0.00 C ATOM 974 CD ARG A 65 -53.449 -30.807 -3.875 1.00 0.00 C ATOM 975 NE ARG A 65 -53.469 -30.985 -5.353 1.00 0.00 N ATOM 976 CZ ARG A 65 -54.495 -30.575 -6.048 1.00 0.00 C ATOM 977 NH1 ARG A 65 -55.504 -30.008 -5.446 1.00 0.00 N ATOM 978 NH2 ARG A 65 -54.511 -30.731 -7.343 1.00 0.00 N ATOM 0 H ARG A 65 -52.573 -33.397 -0.480 1.00 0.00 H new ATOM 0 HA ARG A 65 -50.223 -32.302 -1.936 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -53.021 -31.338 -1.241 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -51.799 -30.207 -1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -51.435 -31.589 -3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -52.647 -32.731 -3.304 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -54.417 -31.076 -3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -53.272 -29.760 -3.627 1.00 0.00 H new ATOM 0 HE ARG A 65 -52.680 -31.428 -5.823 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -55.490 -29.886 -4.433 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -56.306 -29.687 -5.988 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -53.721 -31.174 -7.813 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -55.313 -30.410 -7.885 1.00 0.00 H new ATOM 992 N THR A 66 -49.141 -31.577 0.246 1.00 0.00 N ATOM 993 CA THR A 66 -48.479 -30.929 1.416 1.00 0.00 C ATOM 994 C THR A 66 -47.257 -30.173 0.897 1.00 0.00 C ATOM 995 O THR A 66 -46.128 -30.531 1.166 1.00 0.00 O ATOM 996 CB THR A 66 -48.037 -32.010 2.405 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.019 -32.804 1.811 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.234 -32.893 2.766 1.00 0.00 C ATOM 0 H THR A 66 -48.515 -32.117 -0.351 1.00 0.00 H new ATOM 0 HA THR A 66 -49.162 -30.246 1.921 1.00 0.00 H new ATOM 0 HB THR A 66 -47.650 -31.541 3.310 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.249 -32.239 1.592 1.00 0.00 H new ATOM 0 HG21 THR A 66 -48.919 -33.663 3.470 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.013 -32.282 3.221 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.624 -33.364 1.864 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.481 -29.150 0.113 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.342 -28.385 -0.477 1.00 0.00 C ATOM 1008 C GLU A 67 -45.984 -27.174 0.385 1.00 0.00 C ATOM 1009 O GLU A 67 -46.791 -26.296 0.619 1.00 0.00 O ATOM 1010 CB GLU A 67 -46.739 -27.900 -1.874 1.00 0.00 C ATOM 1011 CG GLU A 67 -47.105 -29.102 -2.749 1.00 0.00 C ATOM 1012 CD GLU A 67 -47.456 -28.621 -4.158 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -46.710 -27.814 -4.690 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -48.462 -29.068 -4.682 1.00 0.00 O ATOM 0 H GLU A 67 -48.408 -28.810 -0.145 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.474 -29.042 -0.528 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.585 -27.216 -1.806 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -45.916 -27.346 -2.325 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -46.271 -29.803 -2.790 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -47.950 -29.637 -2.315 1.00 0.00 H new ATOM 1021 N THR A 68 -44.757 -27.114 0.832 1.00 0.00 N ATOM 1022 CA THR A 68 -44.290 -25.962 1.652 1.00 0.00 C ATOM 1023 C THR A 68 -43.489 -25.038 0.747 1.00 0.00 C ATOM 1024 O THR A 68 -42.409 -25.375 0.304 1.00 0.00 O ATOM 1025 CB THR A 68 -43.397 -26.485 2.780 1.00 0.00 C ATOM 1026 OG1 THR A 68 -42.550 -27.507 2.271 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.266 -27.055 3.903 1.00 0.00 C ATOM 0 H THR A 68 -44.049 -27.828 0.659 1.00 0.00 H new ATOM 0 HA THR A 68 -45.133 -25.424 2.085 1.00 0.00 H new ATOM 0 HB THR A 68 -42.792 -25.668 3.173 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.115 -27.193 1.451 1.00 0.00 H new ATOM 0 HG21 THR A 68 -43.627 -27.426 4.704 1.00 0.00 H new ATOM 0 HG22 THR A 68 -44.918 -26.272 4.292 1.00 0.00 H new ATOM 0 HG23 THR A 68 -44.873 -27.873 3.514 1.00 0.00 H new ATOM 1035 N THR A 69 -44.009 -23.870 0.474 1.00 0.00 N ATOM 1036 CA THR A 69 -43.292 -22.900 -0.396 1.00 0.00 C ATOM 1037 C THR A 69 -42.897 -21.716 0.473 1.00 0.00 C ATOM 1038 O THR A 69 -42.713 -20.615 -0.002 1.00 0.00 O ATOM 1039 CB THR A 69 -44.224 -22.447 -1.527 1.00 0.00 C ATOM 1040 OG1 THR A 69 -44.930 -23.574 -2.029 1.00 0.00 O ATOM 1041 CG2 THR A 69 -43.409 -21.813 -2.658 1.00 0.00 C ATOM 0 H THR A 69 -44.911 -23.546 0.823 1.00 0.00 H new ATOM 0 HA THR A 69 -42.406 -23.350 -0.843 1.00 0.00 H new ATOM 0 HB THR A 69 -44.927 -21.710 -1.140 1.00 0.00 H new ATOM 0 HG1 THR A 69 -45.735 -23.723 -1.490 1.00 0.00 H new ATOM 0 HG21 THR A 69 -44.080 -21.495 -3.456 1.00 0.00 H new ATOM 0 HG22 THR A 69 -42.866 -20.949 -2.275 1.00 0.00 H new ATOM 0 HG23 THR A 69 -42.700 -22.543 -3.049 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.751 -21.942 1.753 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.347 -20.835 2.667 1.00 0.00 C ATOM 1051 C LYS A 70 -40.924 -20.405 2.315 1.00 0.00 C ATOM 1052 O LYS A 70 -39.998 -20.627 3.071 1.00 0.00 O ATOM 1053 CB LYS A 70 -42.395 -21.321 4.122 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.862 -22.755 4.200 1.00 0.00 C ATOM 1055 CD LYS A 70 -41.555 -23.109 5.657 1.00 0.00 C ATOM 1056 CE LYS A 70 -41.046 -24.550 5.737 1.00 0.00 C ATOM 1057 NZ LYS A 70 -40.935 -24.959 7.165 1.00 0.00 N ATOM 0 H LYS A 70 -42.894 -22.846 2.204 1.00 0.00 H new ATOM 0 HA LYS A 70 -43.029 -19.992 2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.798 -20.665 4.755 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -43.418 -21.281 4.496 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -42.597 -23.450 3.793 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.961 -22.853 3.594 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -40.807 -22.425 6.058 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -42.451 -22.995 6.267 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -41.727 -25.217 5.208 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -40.075 -24.632 5.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -40.589 -25.938 7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -40.269 -24.329 7.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -41.869 -24.896 7.618 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.739 -19.800 1.167 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.372 -19.362 0.751 1.00 0.00 C ATOM 1073 C GLU A 71 -39.251 -17.845 0.895 1.00 0.00 C ATOM 1074 O GLU A 71 -40.217 -17.122 0.753 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.141 -19.746 -0.712 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.262 -21.264 -0.868 1.00 0.00 C ATOM 1077 CD GLU A 71 -38.076 -21.944 -0.182 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -36.966 -21.782 -0.663 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -38.297 -22.615 0.812 1.00 0.00 O ATOM 0 H GLU A 71 -41.480 -19.590 0.498 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.630 -19.848 1.384 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -39.870 -19.245 -1.350 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.154 -19.414 -1.034 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -40.197 -21.612 -0.430 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -39.286 -21.531 -1.925 1.00 0.00 H new ATOM 1086 N VAL A 72 -38.066 -17.358 1.168 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.849 -15.888 1.316 1.00 0.00 C ATOM 1088 C VAL A 72 -36.700 -15.478 0.401 1.00 0.00 C ATOM 1089 O VAL A 72 -35.740 -16.207 0.246 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.483 -15.570 2.766 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -38.593 -16.064 3.694 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -36.170 -16.273 3.125 1.00 0.00 C ATOM 0 H VAL A 72 -37.229 -17.926 1.296 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.756 -15.345 1.049 1.00 0.00 H new ATOM 0 HB VAL A 72 -37.365 -14.493 2.882 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -38.331 -15.837 4.727 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -39.529 -15.567 3.439 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -38.712 -17.141 3.578 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -35.907 -16.047 4.159 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -36.290 -17.350 3.008 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -35.377 -15.922 2.464 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.782 -14.319 -0.201 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.681 -13.856 -1.105 1.00 0.00 C ATOM 1104 C VAL A 73 -35.257 -12.453 -0.692 1.00 0.00 C ATOM 1105 O VAL A 73 -36.033 -11.517 -0.703 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.151 -13.826 -2.556 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -34.945 -13.593 -3.471 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -36.822 -15.158 -2.925 1.00 0.00 C ATOM 0 H VAL A 73 -37.564 -13.671 -0.107 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.843 -14.548 -1.021 1.00 0.00 H new ATOM 0 HB VAL A 73 -36.874 -13.020 -2.681 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.275 -13.571 -4.510 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.475 -12.642 -3.219 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.225 -14.400 -3.337 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.153 -15.123 -3.963 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -36.108 -15.972 -2.798 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.681 -15.325 -2.276 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.025 -12.318 -0.332 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.501 -10.990 0.092 1.00 0.00 C ATOM 1120 C LYS A 74 -33.688 -9.981 -1.042 1.00 0.00 C ATOM 1121 O LYS A 74 -34.537 -9.114 -0.980 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.013 -11.110 0.428 1.00 0.00 C ATOM 1123 CG LYS A 74 -31.519 -9.793 1.032 1.00 0.00 C ATOM 1124 CD LYS A 74 -30.091 -9.971 1.549 1.00 0.00 C ATOM 1125 CE LYS A 74 -29.554 -8.625 2.039 1.00 0.00 C ATOM 1126 NZ LYS A 74 -30.497 -8.049 3.039 1.00 0.00 N ATOM 0 H LYS A 74 -33.343 -13.076 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.045 -10.651 0.973 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.853 -11.928 1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.444 -11.346 -0.471 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -31.549 -9.003 0.282 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -32.176 -9.485 1.846 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -30.075 -10.698 2.361 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -29.452 -10.363 0.757 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -28.568 -8.755 2.486 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -29.435 -7.941 1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -30.007 -7.325 3.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -31.304 -7.617 2.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -30.839 -8.803 3.668 1.00 0.00 H new