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 Set 1.1: A 57 LYS NZ :NH3+ -177:sc= -1.89 (180deg=-2.34) USER MOD Set 1.2: A 69 THR OG1 : rot -48:sc= -3.6! 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= -0.583 USER MOD Single : A 53 LYS NZ :NH3+ 160:sc= -0.117 (180deg=-0.851) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.406 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 28:sc= 0.152 USER MOD Single : A 61 ASN : amide:sc= -5.98! C(o=-6!,f=-8.4!) USER MOD Single : A 66 THR OG1 : rot 59:sc= 1.16 USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 159:sc= -0.132 (180deg=-0.806) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -44.847 -10.714 1.674 1.00 0.00 N ATOM 733 CA ARG A 49 -44.431 -9.919 2.868 1.00 0.00 C ATOM 734 C ARG A 49 -43.906 -8.555 2.413 1.00 0.00 C ATOM 735 O ARG A 49 -43.248 -8.439 1.398 1.00 0.00 O ATOM 736 CB ARG A 49 -43.322 -10.672 3.621 1.00 0.00 C ATOM 737 CG ARG A 49 -43.209 -10.149 5.067 1.00 0.00 C ATOM 738 CD ARG A 49 -44.192 -10.892 5.979 1.00 0.00 C ATOM 739 NE ARG A 49 -44.053 -10.387 7.374 1.00 0.00 N ATOM 740 CZ ARG A 49 -44.976 -10.649 8.259 1.00 0.00 C ATOM 741 NH1 ARG A 49 -46.020 -11.357 7.924 1.00 0.00 N ATOM 742 NH2 ARG A 49 -44.855 -10.202 9.480 1.00 0.00 N ATOM 0 HA ARG A 49 -45.286 -9.776 3.529 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -43.539 -11.740 3.629 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -42.371 -10.544 3.105 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -42.191 -10.284 5.431 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -43.417 -9.079 5.091 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -45.213 -10.745 5.628 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -43.995 -11.964 5.947 1.00 0.00 H new ATOM 0 HE ARG A 49 -43.236 -9.836 7.638 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -46.115 -11.706 6.970 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -46.741 -11.561 8.616 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -44.039 -9.648 9.742 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -45.576 -10.407 10.172 1.00 0.00 H new ATOM 756 N SER A 50 -44.191 -7.521 3.157 1.00 0.00 N ATOM 757 CA SER A 50 -43.706 -6.168 2.766 1.00 0.00 C ATOM 758 C SER A 50 -42.180 -6.128 2.870 1.00 0.00 C ATOM 759 O SER A 50 -41.570 -6.967 3.503 1.00 0.00 O ATOM 760 CB SER A 50 -44.308 -5.120 3.702 1.00 0.00 C ATOM 761 OG SER A 50 -43.881 -5.378 5.033 1.00 0.00 O ATOM 0 H SER A 50 -44.738 -7.555 4.017 1.00 0.00 H new ATOM 0 HA SER A 50 -44.008 -5.954 1.741 1.00 0.00 H new ATOM 0 HB2 SER A 50 -43.998 -4.121 3.396 1.00 0.00 H new ATOM 0 HB3 SER A 50 -45.396 -5.147 3.645 1.00 0.00 H new ATOM 0 HG SER A 50 -44.264 -4.707 5.635 1.00 0.00 H new ATOM 767 N CYS A 51 -41.560 -5.159 2.255 1.00 0.00 N ATOM 768 CA CYS A 51 -40.075 -5.065 2.319 1.00 0.00 C ATOM 769 C CYS A 51 -39.458 -6.310 1.673 1.00 0.00 C ATOM 770 O CYS A 51 -39.932 -7.413 1.856 1.00 0.00 O ATOM 771 CB CYS A 51 -39.633 -4.962 3.786 1.00 0.00 C ATOM 772 SG CYS A 51 -38.011 -4.163 3.874 1.00 0.00 S ATOM 0 H CYS A 51 -42.018 -4.428 1.711 1.00 0.00 H new ATOM 0 HA CYS A 51 -39.739 -4.179 1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -40.364 -4.390 4.358 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -39.586 -5.955 4.233 1.00 0.00 H new ATOM 0 HG CYS A 51 -37.638 -4.074 5.116 1.00 0.00 H new ATOM 777 N SER A 52 -38.408 -6.141 0.919 1.00 0.00 N ATOM 778 CA SER A 52 -37.764 -7.314 0.262 1.00 0.00 C ATOM 779 C SER A 52 -38.823 -8.119 -0.493 1.00 0.00 C ATOM 780 O SER A 52 -39.992 -7.790 -0.479 1.00 0.00 O ATOM 781 CB SER A 52 -37.108 -8.198 1.323 1.00 0.00 C ATOM 782 OG SER A 52 -36.824 -9.472 0.760 1.00 0.00 O ATOM 0 H SER A 52 -37.967 -5.241 0.729 1.00 0.00 H new ATOM 0 HA SER A 52 -37.004 -6.967 -0.438 1.00 0.00 H new ATOM 0 HB2 SER A 52 -36.190 -7.734 1.683 1.00 0.00 H new ATOM 0 HB3 SER A 52 -37.769 -8.306 2.183 1.00 0.00 H new ATOM 0 HG SER A 52 -36.402 -10.042 1.436 1.00 0.00 H new ATOM 788 N LYS A 53 -38.415 -9.171 -1.160 1.00 0.00 N ATOM 789 CA LYS A 53 -39.384 -10.014 -1.934 1.00 0.00 C ATOM 790 C LYS A 53 -39.475 -11.402 -1.299 1.00 0.00 C ATOM 791 O LYS A 53 -38.538 -12.174 -1.338 1.00 0.00 O ATOM 792 CB LYS A 53 -38.892 -10.150 -3.377 1.00 0.00 C ATOM 793 CG LYS A 53 -39.039 -8.806 -4.094 1.00 0.00 C ATOM 794 CD LYS A 53 -38.626 -8.961 -5.559 1.00 0.00 C ATOM 795 CE LYS A 53 -38.801 -7.624 -6.282 1.00 0.00 C ATOM 796 NZ LYS A 53 -38.079 -6.556 -5.534 1.00 0.00 N ATOM 0 H LYS A 53 -37.446 -9.485 -1.203 1.00 0.00 H new ATOM 0 HA LYS A 53 -40.367 -9.544 -1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -37.850 -10.469 -3.389 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -39.466 -10.917 -3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -40.070 -8.459 -4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -38.419 -8.053 -3.608 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -37.588 -9.288 -5.623 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -39.232 -9.729 -6.040 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -38.415 -7.695 -7.299 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -39.860 -7.376 -6.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -37.904 -5.748 -6.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -38.657 -6.246 -4.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -37.171 -6.928 -5.188 1.00 0.00 H new ATOM 810 N VAL A 54 -40.604 -11.724 -0.711 1.00 0.00 N ATOM 811 CA VAL A 54 -40.777 -13.065 -0.066 1.00 0.00 C ATOM 812 C VAL A 54 -42.036 -13.739 -0.615 1.00 0.00 C ATOM 813 O VAL A 54 -43.137 -13.258 -0.435 1.00 0.00 O ATOM 814 CB VAL A 54 -40.924 -12.879 1.444 1.00 0.00 C ATOM 815 CG1 VAL A 54 -41.176 -14.236 2.105 1.00 0.00 C ATOM 816 CG2 VAL A 54 -39.640 -12.266 2.007 1.00 0.00 C ATOM 0 H VAL A 54 -41.417 -11.111 -0.650 1.00 0.00 H new ATOM 0 HA VAL A 54 -39.909 -13.688 -0.281 1.00 0.00 H new ATOM 0 HB VAL A 54 -41.765 -12.216 1.649 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -41.281 -14.102 3.182 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -42.090 -14.672 1.703 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -40.337 -14.901 1.902 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -39.742 -12.132 3.084 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -38.800 -12.929 1.802 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.462 -11.299 1.537 1.00 0.00 H new ATOM 826 N ILE A 55 -41.876 -14.860 -1.273 1.00 0.00 N ATOM 827 CA ILE A 55 -43.051 -15.599 -1.836 1.00 0.00 C ATOM 828 C ILE A 55 -43.224 -16.901 -1.055 1.00 0.00 C ATOM 829 O ILE A 55 -42.365 -17.761 -1.075 1.00 0.00 O ATOM 830 CB ILE A 55 -42.788 -15.928 -3.309 1.00 0.00 C ATOM 831 CG1 ILE A 55 -42.368 -14.657 -4.061 1.00 0.00 C ATOM 832 CG2 ILE A 55 -44.058 -16.501 -3.941 1.00 0.00 C ATOM 833 CD1 ILE A 55 -43.382 -13.533 -3.816 1.00 0.00 C ATOM 0 H ILE A 55 -40.972 -15.300 -1.447 1.00 0.00 H new ATOM 0 HA ILE A 55 -43.950 -14.988 -1.757 1.00 0.00 H new ATOM 0 HB ILE A 55 -41.986 -16.664 -3.374 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -41.378 -14.341 -3.731 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -42.296 -14.865 -5.129 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -43.869 -16.735 -4.989 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -44.349 -17.409 -3.413 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -44.862 -15.768 -3.872 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -43.071 -12.638 -4.355 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -44.365 -13.846 -4.169 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -43.432 -13.314 -2.749 1.00 0.00 H new ATOM 845 N THR A 56 -44.326 -17.051 -0.359 1.00 0.00 N ATOM 846 CA THR A 56 -44.564 -18.294 0.439 1.00 0.00 C ATOM 847 C THR A 56 -45.943 -18.862 0.104 1.00 0.00 C ATOM 848 O THR A 56 -46.959 -18.277 0.425 1.00 0.00 O ATOM 849 CB THR A 56 -44.485 -17.950 1.938 1.00 0.00 C ATOM 850 OG1 THR A 56 -43.122 -17.796 2.308 1.00 0.00 O ATOM 851 CG2 THR A 56 -45.120 -19.062 2.791 1.00 0.00 C ATOM 0 H THR A 56 -45.075 -16.360 -0.310 1.00 0.00 H new ATOM 0 HA THR A 56 -43.807 -19.041 0.197 1.00 0.00 H new ATOM 0 HB THR A 56 -45.033 -17.024 2.113 1.00 0.00 H new ATOM 0 HG1 THR A 56 -43.065 -17.575 3.261 1.00 0.00 H new ATOM 0 HG21 THR A 56 -45.052 -18.795 3.846 1.00 0.00 H new ATOM 0 HG22 THR A 56 -46.168 -19.180 2.514 1.00 0.00 H new ATOM 0 HG23 THR A 56 -44.591 -19.999 2.619 1.00 0.00 H new ATOM 859 N LYS A 57 -45.975 -20.018 -0.511 1.00 0.00 N ATOM 860 CA LYS A 57 -47.293 -20.675 -0.848 1.00 0.00 C ATOM 861 C LYS A 57 -47.321 -22.063 -0.202 1.00 0.00 C ATOM 862 O LYS A 57 -46.586 -22.951 -0.585 1.00 0.00 O ATOM 863 CB LYS A 57 -47.479 -20.784 -2.385 1.00 0.00 C ATOM 864 CG LYS A 57 -46.624 -19.719 -3.081 1.00 0.00 C ATOM 865 CD LYS A 57 -47.082 -19.561 -4.534 1.00 0.00 C ATOM 866 CE LYS A 57 -47.005 -20.913 -5.248 1.00 0.00 C ATOM 867 NZ LYS A 57 -45.749 -21.612 -4.857 1.00 0.00 N ATOM 0 H LYS A 57 -45.148 -20.542 -0.798 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.113 -20.070 -0.462 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.190 -21.778 -2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.529 -20.650 -2.645 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -46.712 -18.768 -2.556 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -45.573 -20.005 -3.050 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -48.103 -19.180 -4.564 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -46.454 -18.832 -5.046 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -47.870 -21.523 -4.987 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -47.032 -20.768 -6.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -45.672 -22.507 -5.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -44.932 -21.009 -5.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -45.765 -21.809 -3.836 1.00 0.00 H new ATOM 881 N THR A 58 -48.164 -22.250 0.783 1.00 0.00 N ATOM 882 CA THR A 58 -48.254 -23.573 1.480 1.00 0.00 C ATOM 883 C THR A 58 -49.665 -24.138 1.319 1.00 0.00 C ATOM 884 O THR A 58 -50.644 -23.439 1.489 1.00 0.00 O ATOM 885 CB THR A 58 -47.957 -23.378 2.969 1.00 0.00 C ATOM 886 OG1 THR A 58 -46.682 -22.768 3.120 1.00 0.00 O ATOM 887 CG2 THR A 58 -47.962 -24.734 3.675 1.00 0.00 C ATOM 0 H THR A 58 -48.800 -21.536 1.138 1.00 0.00 H new ATOM 0 HA THR A 58 -47.532 -24.265 1.046 1.00 0.00 H new ATOM 0 HB THR A 58 -48.721 -22.739 3.411 1.00 0.00 H new ATOM 0 HG1 THR A 58 -46.491 -22.641 4.073 1.00 0.00 H new ATOM 0 HG21 THR A 58 -47.750 -24.593 4.735 1.00 0.00 H new ATOM 0 HG22 THR A 58 -48.940 -25.201 3.559 1.00 0.00 H new ATOM 0 HG23 THR A 58 -47.199 -25.376 3.235 1.00 0.00 H new ATOM 895 N VAL A 59 -49.774 -25.408 1.007 1.00 0.00 N ATOM 896 CA VAL A 59 -51.127 -26.044 0.850 1.00 0.00 C ATOM 897 C VAL A 59 -51.170 -27.356 1.633 1.00 0.00 C ATOM 898 O VAL A 59 -50.426 -28.278 1.368 1.00 0.00 O ATOM 899 CB VAL A 59 -51.445 -26.299 -0.635 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.052 -25.073 -1.467 1.00 0.00 C ATOM 901 CG2 VAL A 59 -50.695 -27.539 -1.155 1.00 0.00 C ATOM 0 H VAL A 59 -48.984 -26.035 0.853 1.00 0.00 H new ATOM 0 HA VAL A 59 -51.881 -25.363 1.244 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.516 -26.479 -0.729 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.279 -25.258 -2.517 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -51.613 -24.204 -1.122 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -49.984 -24.884 -1.354 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -50.937 -27.697 -2.206 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.621 -27.386 -1.049 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -50.995 -28.414 -0.578 1.00 0.00 H new ATOM 911 N THR A 60 -52.054 -27.435 2.593 1.00 0.00 N ATOM 912 CA THR A 60 -52.203 -28.672 3.423 1.00 0.00 C ATOM 913 C THR A 60 -53.562 -29.308 3.123 1.00 0.00 C ATOM 914 O THR A 60 -54.563 -28.622 3.047 1.00 0.00 O ATOM 915 CB THR A 60 -52.135 -28.298 4.907 1.00 0.00 C ATOM 916 OG1 THR A 60 -53.202 -27.410 5.216 1.00 0.00 O ATOM 917 CG2 THR A 60 -50.800 -27.615 5.204 1.00 0.00 C ATOM 0 H THR A 60 -52.693 -26.680 2.843 1.00 0.00 H new ATOM 0 HA THR A 60 -51.404 -29.375 3.189 1.00 0.00 H new ATOM 0 HB THR A 60 -52.221 -29.199 5.514 1.00 0.00 H new ATOM 0 HG1 THR A 60 -53.955 -27.580 4.612 1.00 0.00 H new ATOM 0 HG21 THR A 60 -50.754 -27.350 6.260 1.00 0.00 H new ATOM 0 HG22 THR A 60 -49.982 -28.295 4.965 1.00 0.00 H new ATOM 0 HG23 THR A 60 -50.710 -26.713 4.599 1.00 0.00 H new ATOM 925 N ASN A 61 -53.630 -30.604 2.964 1.00 0.00 N ATOM 926 CA ASN A 61 -54.963 -31.226 2.685 1.00 0.00 C ATOM 927 C ASN A 61 -54.899 -32.757 2.931 1.00 0.00 C ATOM 928 O ASN A 61 -53.832 -33.331 3.021 1.00 0.00 O ATOM 929 CB ASN A 61 -55.390 -30.911 1.232 1.00 0.00 C ATOM 930 CG ASN A 61 -56.518 -31.852 0.794 1.00 0.00 C ATOM 931 OD1 ASN A 61 -57.431 -32.119 1.549 1.00 0.00 O ATOM 932 ND2 ASN A 61 -56.492 -32.366 -0.406 1.00 0.00 N ATOM 0 H ASN A 61 -52.841 -31.248 3.013 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.709 -30.808 3.361 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -55.722 -29.875 1.160 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -54.536 -31.019 0.563 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -57.238 -32.992 -0.709 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -55.725 -32.142 -1.040 1.00 0.00 H new ATOM 939 N ALA A 62 -56.038 -33.415 3.051 1.00 0.00 N ATOM 940 CA ALA A 62 -56.061 -34.891 3.304 1.00 0.00 C ATOM 941 C ALA A 62 -55.700 -35.669 2.034 1.00 0.00 C ATOM 942 O ALA A 62 -55.480 -36.864 2.070 1.00 0.00 O ATOM 943 CB ALA A 62 -57.461 -35.300 3.768 1.00 0.00 C ATOM 0 H ALA A 62 -56.959 -32.982 2.983 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.325 -35.124 4.074 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.484 -36.374 3.954 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.710 -34.768 4.686 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -58.188 -35.050 2.995 1.00 0.00 H new ATOM 949 N ASP A 63 -55.639 -35.006 0.916 1.00 0.00 N ATOM 950 CA ASP A 63 -55.294 -35.712 -0.350 1.00 0.00 C ATOM 951 C ASP A 63 -53.795 -36.017 -0.380 1.00 0.00 C ATOM 952 O ASP A 63 -53.270 -36.486 -1.371 1.00 0.00 O ATOM 953 CB ASP A 63 -55.655 -34.827 -1.546 1.00 0.00 C ATOM 954 CG ASP A 63 -55.399 -35.593 -2.845 1.00 0.00 C ATOM 955 OD1 ASP A 63 -55.800 -36.744 -2.921 1.00 0.00 O ATOM 956 OD2 ASP A 63 -54.807 -35.017 -3.743 1.00 0.00 O ATOM 0 H ASP A 63 -55.813 -34.005 0.822 1.00 0.00 H new ATOM 0 HA ASP A 63 -55.855 -36.645 -0.403 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -56.702 -34.529 -1.488 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -55.061 -33.913 -1.528 1.00 0.00 H new ATOM 961 N GLY A 64 -53.095 -35.754 0.692 1.00 0.00 N ATOM 962 CA GLY A 64 -51.632 -36.030 0.706 1.00 0.00 C ATOM 963 C GLY A 64 -50.897 -34.842 0.080 1.00 0.00 C ATOM 964 O GLY A 64 -49.715 -34.910 -0.196 1.00 0.00 O ATOM 0 H GLY A 64 -53.473 -35.362 1.554 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -51.288 -36.190 1.728 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -51.415 -36.942 0.151 1.00 0.00 H new ATOM 968 N ARG A 65 -51.582 -33.742 -0.146 1.00 0.00 N ATOM 969 CA ARG A 65 -50.912 -32.553 -0.748 1.00 0.00 C ATOM 970 C ARG A 65 -50.412 -31.646 0.379 1.00 0.00 C ATOM 971 O ARG A 65 -51.154 -30.854 0.925 1.00 0.00 O ATOM 972 CB ARG A 65 -51.920 -31.786 -1.616 1.00 0.00 C ATOM 973 CG ARG A 65 -52.065 -32.478 -2.975 1.00 0.00 C ATOM 974 CD ARG A 65 -53.149 -31.770 -3.792 1.00 0.00 C ATOM 975 NE ARG A 65 -53.137 -32.287 -5.190 1.00 0.00 N ATOM 976 CZ ARG A 65 -54.148 -32.053 -5.981 1.00 0.00 C ATOM 977 NH1 ARG A 65 -55.169 -31.366 -5.549 1.00 0.00 N ATOM 978 NH2 ARG A 65 -54.137 -32.506 -7.205 1.00 0.00 N ATOM 0 H ARG A 65 -52.573 -33.622 0.062 1.00 0.00 H new ATOM 0 HA ARG A 65 -50.073 -32.871 -1.367 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -52.887 -31.742 -1.115 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -51.586 -30.758 -1.755 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -51.116 -32.454 -3.511 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -52.326 -33.527 -2.835 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -54.127 -31.937 -3.340 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -52.976 -30.694 -3.790 1.00 0.00 H new ATOM 0 HE ARG A 65 -52.338 -32.824 -5.528 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -55.177 -31.011 -4.593 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -55.959 -31.183 -6.168 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -53.338 -33.043 -7.543 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -54.927 -32.323 -7.824 1.00 0.00 H new ATOM 992 N THR A 66 -49.155 -31.755 0.725 1.00 0.00 N ATOM 993 CA THR A 66 -48.574 -30.907 1.810 1.00 0.00 C ATOM 994 C THR A 66 -47.322 -30.226 1.257 1.00 0.00 C ATOM 995 O THR A 66 -46.211 -30.545 1.628 1.00 0.00 O ATOM 996 CB THR A 66 -48.198 -31.798 2.995 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.151 -32.678 2.610 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.420 -32.613 3.430 1.00 0.00 C ATOM 0 H THR A 66 -48.497 -32.405 0.295 1.00 0.00 H new ATOM 0 HA THR A 66 -49.293 -30.158 2.143 1.00 0.00 H new ATOM 0 HB THR A 66 -47.863 -31.177 3.826 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.378 -32.155 2.310 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.152 -33.248 4.274 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.222 -31.937 3.725 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.756 -33.235 2.601 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.500 -29.313 0.338 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.326 -28.629 -0.288 1.00 0.00 C ATOM 1008 C GLU A 67 -46.008 -27.315 0.430 1.00 0.00 C ATOM 1009 O GLU A 67 -46.862 -26.475 0.626 1.00 0.00 O ATOM 1010 CB GLU A 67 -46.652 -28.331 -1.754 1.00 0.00 C ATOM 1011 CG GLU A 67 -47.047 -29.628 -2.463 1.00 0.00 C ATOM 1012 CD GLU A 67 -47.355 -29.332 -3.932 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -46.448 -28.919 -4.635 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -48.493 -29.525 -4.329 1.00 0.00 O ATOM 0 H GLU A 67 -48.410 -29.010 -0.008 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.458 -29.284 -0.211 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.465 -27.608 -1.817 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -45.788 -27.884 -2.246 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -46.239 -30.356 -2.389 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -47.919 -30.069 -1.979 1.00 0.00 H new ATOM 1021 N THR A 68 -44.764 -27.133 0.798 1.00 0.00 N ATOM 1022 CA THR A 68 -44.331 -25.874 1.482 1.00 0.00 C ATOM 1023 C THR A 68 -43.430 -25.104 0.526 1.00 0.00 C ATOM 1024 O THR A 68 -42.323 -25.511 0.235 1.00 0.00 O ATOM 1025 CB THR A 68 -43.564 -26.234 2.773 1.00 0.00 C ATOM 1026 OG1 THR A 68 -44.072 -27.457 3.287 1.00 0.00 O ATOM 1027 CG2 THR A 68 -43.743 -25.131 3.828 1.00 0.00 C ATOM 0 H THR A 68 -44.019 -27.814 0.651 1.00 0.00 H new ATOM 0 HA THR A 68 -45.192 -25.261 1.750 1.00 0.00 H new ATOM 0 HB THR A 68 -42.504 -26.332 2.541 1.00 0.00 H new ATOM 0 HG1 THR A 68 -43.589 -27.693 4.106 1.00 0.00 H new ATOM 0 HG21 THR A 68 -43.196 -25.400 4.732 1.00 0.00 H new ATOM 0 HG22 THR A 68 -43.358 -24.189 3.438 1.00 0.00 H new ATOM 0 HG23 THR A 68 -44.802 -25.021 4.063 1.00 0.00 H new ATOM 1035 N THR A 69 -43.896 -23.980 0.051 1.00 0.00 N ATOM 1036 CA THR A 69 -43.083 -23.148 -0.875 1.00 0.00 C ATOM 1037 C THR A 69 -42.672 -21.895 -0.122 1.00 0.00 C ATOM 1038 O THR A 69 -42.610 -20.817 -0.675 1.00 0.00 O ATOM 1039 CB THR A 69 -43.919 -22.765 -2.097 1.00 0.00 C ATOM 1040 OG1 THR A 69 -44.883 -21.796 -1.720 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.626 -24.005 -2.646 1.00 0.00 C ATOM 0 H THR A 69 -44.817 -23.601 0.270 1.00 0.00 H new ATOM 0 HA THR A 69 -42.206 -23.698 -1.216 1.00 0.00 H new ATOM 0 HB THR A 69 -43.268 -22.352 -2.868 1.00 0.00 H new ATOM 0 HG1 THR A 69 -45.338 -22.088 -0.903 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.221 -23.729 -3.517 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.884 -24.749 -2.935 1.00 0.00 H new ATOM 0 HG23 THR A 69 -45.278 -24.422 -1.878 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.380 -22.037 1.145 1.00 0.00 N ATOM 1050 CA LYS A 70 -41.950 -20.855 1.957 1.00 0.00 C ATOM 1051 C LYS A 70 -40.601 -20.343 1.439 1.00 0.00 C ATOM 1052 O LYS A 70 -39.618 -20.331 2.153 1.00 0.00 O ATOM 1053 CB LYS A 70 -41.798 -21.258 3.431 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.019 -22.574 3.531 1.00 0.00 C ATOM 1055 CD LYS A 70 -40.756 -22.903 5.002 1.00 0.00 C ATOM 1056 CE LYS A 70 -40.014 -24.238 5.102 1.00 0.00 C ATOM 1057 NZ LYS A 70 -39.862 -24.616 6.535 1.00 0.00 N ATOM 0 H LYS A 70 -42.420 -22.920 1.654 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.704 -20.073 1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.277 -20.474 3.980 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -42.780 -21.370 3.890 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -41.585 -23.380 3.063 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.075 -22.492 2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -40.165 -22.111 5.463 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -41.698 -22.957 5.548 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -40.563 -25.013 4.567 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -39.035 -24.158 4.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -39.358 -25.523 6.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -39.320 -23.881 7.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -40.802 -24.709 6.971 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.545 -19.920 0.204 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.256 -19.412 -0.354 1.00 0.00 C ATOM 1073 C GLU A 71 -39.088 -17.934 0.005 1.00 0.00 C ATOM 1074 O GLU A 71 -40.049 -17.194 0.085 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.264 -19.569 -1.876 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.353 -21.053 -2.236 1.00 0.00 C ATOM 1077 CD GLU A 71 -39.284 -21.215 -3.756 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -38.310 -20.762 -4.336 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -40.205 -21.788 -4.314 1.00 0.00 O ATOM 0 H GLU A 71 -41.334 -19.904 -0.442 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.429 -19.983 0.068 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.109 -19.029 -2.303 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.360 -19.134 -2.302 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -38.538 -21.602 -1.764 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.284 -21.475 -1.857 1.00 0.00 H new ATOM 1086 N VAL A 72 -37.868 -17.500 0.218 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.608 -16.070 0.569 1.00 0.00 C ATOM 1088 C VAL A 72 -36.557 -15.518 -0.390 1.00 0.00 C ATOM 1089 O VAL A 72 -35.630 -16.212 -0.761 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.076 -15.987 2.003 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -38.077 -16.631 2.964 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -35.738 -16.727 2.090 1.00 0.00 C ATOM 0 H VAL A 72 -37.033 -18.084 0.163 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.529 -15.493 0.491 1.00 0.00 H new ATOM 0 HB VAL A 72 -36.936 -14.941 2.277 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -37.694 -16.570 3.983 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -39.030 -16.106 2.902 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -38.221 -17.677 2.693 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -35.356 -16.670 3.109 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -35.881 -17.772 1.814 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -35.023 -16.267 1.408 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.680 -14.275 -0.786 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.670 -13.672 -1.716 1.00 0.00 C ATOM 1104 C VAL A 73 -35.177 -12.354 -1.129 1.00 0.00 C ATOM 1105 O VAL A 73 -35.929 -11.422 -0.914 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.283 -13.408 -3.091 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -35.164 -13.068 -4.082 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -37.042 -14.651 -3.583 1.00 0.00 C ATOM 0 H VAL A 73 -37.436 -13.650 -0.506 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.842 -14.372 -1.832 1.00 0.00 H new ATOM 0 HB VAL A 73 -36.982 -12.575 -3.018 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.594 -12.878 -5.065 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.633 -12.179 -3.741 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.468 -13.904 -4.146 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.474 -14.449 -4.563 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -36.353 -15.493 -3.656 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.838 -14.894 -2.879 1.00 0.00 H new ATOM 1118 N LYS A 74 -33.913 -12.290 -0.874 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.316 -11.052 -0.295 1.00 0.00 C ATOM 1120 C LYS A 74 -33.333 -9.937 -1.343 1.00 0.00 C ATOM 1121 O LYS A 74 -33.480 -10.185 -2.524 1.00 0.00 O ATOM 1122 CB LYS A 74 -31.873 -11.331 0.132 1.00 0.00 C ATOM 1123 CG LYS A 74 -31.092 -11.907 -1.050 1.00 0.00 C ATOM 1124 CD LYS A 74 -29.644 -12.165 -0.626 1.00 0.00 C ATOM 1125 CE LYS A 74 -28.873 -12.787 -1.792 1.00 0.00 C ATOM 1126 NZ LYS A 74 -28.998 -11.913 -2.992 1.00 0.00 N ATOM 0 H LYS A 74 -33.251 -13.048 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 74 -33.897 -10.742 0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.401 -10.412 0.479 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.859 -12.032 0.967 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -31.554 -12.834 -1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -31.118 -11.213 -1.890 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -29.172 -11.231 -0.321 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -29.620 -12.831 0.236 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -27.823 -12.908 -1.525 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -29.263 -13.781 -2.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -28.222 -12.119 -3.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -29.909 -12.094 -3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -28.950 -10.916 -2.702 1.00 0.00 H new