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= 0.00617 USER MOD Single : A 52 SER OG : rot 180:sc= -0.205 USER MOD Single : A 53 LYS NZ :NH3+ -162:sc= -0.0262 (180deg=-0.435) USER MOD Single : A 56 THR OG1 : rot 46:sc= 0.995 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 20:sc= 0.382 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -0.0731 K(o=-0.073,f=-1.8!) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 51:sc= 0.192 USER MOD Single : A 69 THR OG1 : rot -78:sc= -3.93! USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 157:sc= -0.0701 (180deg=-0.522) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -44.800 -9.594 0.205 1.00 0.00 N ATOM 733 CA ARG A 49 -44.195 -8.542 1.081 1.00 0.00 C ATOM 734 C ARG A 49 -43.358 -7.586 0.229 1.00 0.00 C ATOM 735 O ARG A 49 -42.431 -7.991 -0.443 1.00 0.00 O ATOM 736 CB ARG A 49 -43.286 -9.211 2.119 1.00 0.00 C ATOM 737 CG ARG A 49 -42.878 -8.195 3.205 1.00 0.00 C ATOM 738 CD ARG A 49 -43.928 -8.161 4.321 1.00 0.00 C ATOM 739 NE ARG A 49 -44.063 -9.522 4.915 1.00 0.00 N ATOM 740 CZ ARG A 49 -44.664 -9.678 6.063 1.00 0.00 C ATOM 741 NH1 ARG A 49 -45.146 -8.641 6.693 1.00 0.00 N ATOM 742 NH2 ARG A 49 -44.780 -10.869 6.583 1.00 0.00 N ATOM 0 HA ARG A 49 -44.988 -7.988 1.583 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -43.803 -10.054 2.576 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -42.396 -9.609 1.631 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -41.906 -8.465 3.618 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -42.773 -7.204 2.764 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -43.636 -7.444 5.089 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -44.887 -7.829 3.923 1.00 0.00 H new ATOM 0 HE ARG A 49 -43.685 -10.332 4.424 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -45.053 -7.710 6.288 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -45.616 -8.762 7.590 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -44.401 -11.679 6.092 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -45.250 -10.990 7.480 1.00 0.00 H new ATOM 756 N SER A 50 -43.673 -6.319 0.252 1.00 0.00 N ATOM 757 CA SER A 50 -42.888 -5.345 -0.556 1.00 0.00 C ATOM 758 C SER A 50 -41.429 -5.373 -0.098 1.00 0.00 C ATOM 759 O SER A 50 -41.009 -6.267 0.610 1.00 0.00 O ATOM 760 CB SER A 50 -43.458 -3.941 -0.359 1.00 0.00 C ATOM 761 OG SER A 50 -43.332 -3.570 1.008 1.00 0.00 O ATOM 0 H SER A 50 -44.438 -5.918 0.794 1.00 0.00 H new ATOM 0 HA SER A 50 -42.946 -5.613 -1.611 1.00 0.00 H new ATOM 0 HB2 SER A 50 -42.928 -3.229 -0.991 1.00 0.00 H new ATOM 0 HB3 SER A 50 -44.505 -3.916 -0.659 1.00 0.00 H new ATOM 0 HG SER A 50 -43.695 -2.669 1.137 1.00 0.00 H new ATOM 767 N CYS A 51 -40.649 -4.404 -0.495 1.00 0.00 N ATOM 768 CA CYS A 51 -39.219 -4.383 -0.078 1.00 0.00 C ATOM 769 C CYS A 51 -38.601 -5.765 -0.337 1.00 0.00 C ATOM 770 O CYS A 51 -38.667 -6.280 -1.436 1.00 0.00 O ATOM 771 CB CYS A 51 -39.136 -4.020 1.412 1.00 0.00 C ATOM 772 SG CYS A 51 -37.509 -3.313 1.774 1.00 0.00 S ATOM 0 H CYS A 51 -40.940 -3.628 -1.089 1.00 0.00 H new ATOM 0 HA CYS A 51 -38.666 -3.639 -0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -39.919 -3.306 1.667 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -39.302 -4.907 2.023 1.00 0.00 H new ATOM 0 HG CYS A 51 -37.441 -3.004 3.035 1.00 0.00 H new ATOM 777 N SER A 52 -38.010 -6.377 0.654 1.00 0.00 N ATOM 778 CA SER A 52 -37.409 -7.725 0.439 1.00 0.00 C ATOM 779 C SER A 52 -38.442 -8.631 -0.238 1.00 0.00 C ATOM 780 O SER A 52 -39.584 -8.694 0.172 1.00 0.00 O ATOM 781 CB SER A 52 -37.009 -8.327 1.787 1.00 0.00 C ATOM 782 OG SER A 52 -36.646 -9.689 1.603 1.00 0.00 O ATOM 0 H SER A 52 -37.918 -6.004 1.599 1.00 0.00 H new ATOM 0 HA SER A 52 -36.525 -7.637 -0.193 1.00 0.00 H new ATOM 0 HB2 SER A 52 -36.174 -7.771 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 52 -37.837 -8.251 2.492 1.00 0.00 H new ATOM 0 HG SER A 52 -36.387 -10.078 2.465 1.00 0.00 H new ATOM 788 N LYS A 53 -38.063 -9.328 -1.279 1.00 0.00 N ATOM 789 CA LYS A 53 -39.041 -10.212 -1.972 1.00 0.00 C ATOM 790 C LYS A 53 -39.246 -11.488 -1.155 1.00 0.00 C ATOM 791 O LYS A 53 -38.403 -12.362 -1.133 1.00 0.00 O ATOM 792 CB LYS A 53 -38.503 -10.569 -3.360 1.00 0.00 C ATOM 793 CG LYS A 53 -39.429 -11.590 -4.023 1.00 0.00 C ATOM 794 CD LYS A 53 -39.078 -11.708 -5.507 1.00 0.00 C ATOM 795 CE LYS A 53 -40.074 -12.644 -6.195 1.00 0.00 C ATOM 796 NZ LYS A 53 -39.963 -14.006 -5.605 1.00 0.00 N ATOM 0 H LYS A 53 -37.123 -9.322 -1.675 1.00 0.00 H new ATOM 0 HA LYS A 53 -39.995 -9.694 -2.073 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -38.434 -9.672 -3.976 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -37.496 -10.977 -3.277 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -39.327 -12.560 -3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -40.469 -11.283 -3.907 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -39.103 -10.725 -5.977 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -38.064 -12.091 -5.622 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -41.089 -12.265 -6.074 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -39.874 -12.682 -7.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -40.395 -14.699 -6.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -38.960 -14.243 -5.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -40.456 -14.029 -4.690 1.00 0.00 H new ATOM 810 N VAL A 54 -40.368 -11.601 -0.484 1.00 0.00 N ATOM 811 CA VAL A 54 -40.651 -12.819 0.340 1.00 0.00 C ATOM 812 C VAL A 54 -41.970 -13.444 -0.112 1.00 0.00 C ATOM 813 O VAL A 54 -43.024 -12.853 0.014 1.00 0.00 O ATOM 814 CB VAL A 54 -40.762 -12.420 1.812 1.00 0.00 C ATOM 815 CG1 VAL A 54 -40.976 -13.670 2.667 1.00 0.00 C ATOM 816 CG2 VAL A 54 -39.472 -11.719 2.249 1.00 0.00 C ATOM 0 H VAL A 54 -41.105 -10.896 -0.472 1.00 0.00 H new ATOM 0 HA VAL A 54 -39.843 -13.539 0.214 1.00 0.00 H new ATOM 0 HB VAL A 54 -41.607 -11.743 1.941 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -41.055 -13.384 3.716 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.894 -14.170 2.357 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -40.132 -14.348 2.538 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -39.550 -11.434 3.298 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -38.628 -12.396 2.119 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.319 -10.827 1.641 1.00 0.00 H new ATOM 826 N ILE A 55 -41.912 -14.645 -0.629 1.00 0.00 N ATOM 827 CA ILE A 55 -43.148 -15.351 -1.096 1.00 0.00 C ATOM 828 C ILE A 55 -43.261 -16.685 -0.358 1.00 0.00 C ATOM 829 O ILE A 55 -42.425 -17.559 -0.506 1.00 0.00 O ATOM 830 CB ILE A 55 -43.041 -15.622 -2.601 1.00 0.00 C ATOM 831 CG1 ILE A 55 -42.908 -14.299 -3.377 1.00 0.00 C ATOM 832 CG2 ILE A 55 -44.282 -16.383 -3.077 1.00 0.00 C ATOM 833 CD1 ILE A 55 -44.078 -13.354 -3.062 1.00 0.00 C ATOM 0 H ILE A 55 -41.049 -15.175 -0.750 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.024 -14.734 -0.896 1.00 0.00 H new ATOM 0 HB ILE A 55 -42.153 -16.226 -2.788 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -41.966 -13.815 -3.119 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -42.879 -14.503 -4.447 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -44.203 -16.574 -4.147 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -44.355 -17.331 -2.543 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -45.173 -15.786 -2.880 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -43.959 -12.427 -3.623 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -45.017 -13.831 -3.344 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -44.090 -13.133 -1.995 1.00 0.00 H new ATOM 845 N THR A 56 -44.288 -16.852 0.440 1.00 0.00 N ATOM 846 CA THR A 56 -44.469 -18.128 1.195 1.00 0.00 C ATOM 847 C THR A 56 -45.881 -18.656 0.959 1.00 0.00 C ATOM 848 O THR A 56 -46.847 -18.084 1.423 1.00 0.00 O ATOM 849 CB THR A 56 -44.271 -17.865 2.690 1.00 0.00 C ATOM 850 OG1 THR A 56 -45.200 -16.880 3.123 1.00 0.00 O ATOM 851 CG2 THR A 56 -42.846 -17.369 2.937 1.00 0.00 C ATOM 0 H THR A 56 -45.013 -16.153 0.601 1.00 0.00 H new ATOM 0 HA THR A 56 -43.740 -18.863 0.853 1.00 0.00 H new ATOM 0 HB THR A 56 -44.434 -18.788 3.247 1.00 0.00 H new ATOM 0 HG1 THR A 56 -46.089 -17.091 2.768 1.00 0.00 H new ATOM 0 HG21 THR A 56 -42.705 -17.182 4.002 1.00 0.00 H new ATOM 0 HG22 THR A 56 -42.135 -18.125 2.604 1.00 0.00 H new ATOM 0 HG23 THR A 56 -42.681 -16.446 2.381 1.00 0.00 H new ATOM 859 N LYS A 57 -46.002 -19.760 0.259 1.00 0.00 N ATOM 860 CA LYS A 57 -47.370 -20.359 0.007 1.00 0.00 C ATOM 861 C LYS A 57 -47.382 -21.812 0.491 1.00 0.00 C ATOM 862 O LYS A 57 -46.709 -22.664 -0.056 1.00 0.00 O ATOM 863 CB LYS A 57 -47.740 -20.286 -1.498 1.00 0.00 C ATOM 864 CG LYS A 57 -46.994 -19.120 -2.157 1.00 0.00 C ATOM 865 CD LYS A 57 -47.618 -18.818 -3.523 1.00 0.00 C ATOM 866 CE LYS A 57 -47.532 -20.057 -4.419 1.00 0.00 C ATOM 867 NZ LYS A 57 -47.708 -19.654 -5.842 1.00 0.00 N ATOM 0 H LYS A 57 -45.223 -20.276 -0.150 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.114 -19.786 0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.480 -21.222 -1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.816 -20.153 -1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.043 -18.237 -1.520 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -45.940 -19.370 -2.275 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -48.659 -18.519 -3.399 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -47.100 -17.982 -3.993 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -46.569 -20.549 -4.286 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -48.300 -20.777 -4.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -47.650 -20.495 -6.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -48.637 -19.203 -5.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -46.960 -18.982 -6.108 1.00 0.00 H new ATOM 881 N THR A 58 -48.150 -22.097 1.515 1.00 0.00 N ATOM 882 CA THR A 58 -48.230 -23.492 2.057 1.00 0.00 C ATOM 883 C THR A 58 -49.673 -23.991 1.946 1.00 0.00 C ATOM 884 O THR A 58 -50.601 -23.309 2.332 1.00 0.00 O ATOM 885 CB THR A 58 -47.810 -23.487 3.530 1.00 0.00 C ATOM 886 OG1 THR A 58 -48.717 -22.686 4.275 1.00 0.00 O ATOM 887 CG2 THR A 58 -46.398 -22.913 3.657 1.00 0.00 C ATOM 0 H THR A 58 -48.731 -21.416 2.004 1.00 0.00 H new ATOM 0 HA THR A 58 -47.568 -24.146 1.489 1.00 0.00 H new ATOM 0 HB THR A 58 -47.822 -24.506 3.916 1.00 0.00 H new ATOM 0 HG1 THR A 58 -49.552 -22.585 3.773 1.00 0.00 H new ATOM 0 HG21 THR A 58 -46.100 -22.910 4.705 1.00 0.00 H new ATOM 0 HG22 THR A 58 -45.703 -23.527 3.084 1.00 0.00 H new ATOM 0 HG23 THR A 58 -46.384 -21.893 3.272 1.00 0.00 H new ATOM 895 N VAL A 59 -49.866 -25.181 1.430 1.00 0.00 N ATOM 896 CA VAL A 59 -51.254 -25.743 1.301 1.00 0.00 C ATOM 897 C VAL A 59 -51.272 -27.189 1.806 1.00 0.00 C ATOM 898 O VAL A 59 -50.493 -28.013 1.378 1.00 0.00 O ATOM 899 CB VAL A 59 -51.723 -25.683 -0.167 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.352 -24.325 -0.772 1.00 0.00 C ATOM 901 CG2 VAL A 59 -51.075 -26.800 -1.000 1.00 0.00 C ATOM 0 H VAL A 59 -49.122 -25.791 1.091 1.00 0.00 H new ATOM 0 HA VAL A 59 -51.937 -25.145 1.904 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.805 -25.818 -0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.685 -24.286 -1.809 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -51.836 -23.530 -0.205 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.271 -24.192 -0.732 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.423 -26.734 -2.031 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.991 -26.690 -0.976 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.351 -27.770 -0.585 1.00 0.00 H new ATOM 911 N THR A 60 -52.161 -27.498 2.717 1.00 0.00 N ATOM 912 CA THR A 60 -52.255 -28.890 3.265 1.00 0.00 C ATOM 913 C THR A 60 -53.523 -29.561 2.730 1.00 0.00 C ATOM 914 O THR A 60 -54.585 -28.970 2.734 1.00 0.00 O ATOM 915 CB THR A 60 -52.325 -28.826 4.794 1.00 0.00 C ATOM 916 OG1 THR A 60 -52.419 -30.144 5.317 1.00 0.00 O ATOM 917 CG2 THR A 60 -53.551 -28.017 5.217 1.00 0.00 C ATOM 0 H THR A 60 -52.834 -26.839 3.110 1.00 0.00 H new ATOM 0 HA THR A 60 -51.380 -29.464 2.960 1.00 0.00 H new ATOM 0 HB THR A 60 -51.426 -28.345 5.180 1.00 0.00 H new ATOM 0 HG1 THR A 60 -52.462 -30.105 6.295 1.00 0.00 H new ATOM 0 HG21 THR A 60 -53.600 -27.972 6.305 1.00 0.00 H new ATOM 0 HG22 THR A 60 -53.476 -27.007 4.815 1.00 0.00 H new ATOM 0 HG23 THR A 60 -54.452 -28.495 4.833 1.00 0.00 H new ATOM 925 N ASN A 61 -53.422 -30.792 2.272 1.00 0.00 N ATOM 926 CA ASN A 61 -54.643 -31.512 1.733 1.00 0.00 C ATOM 927 C ASN A 61 -54.804 -32.865 2.466 1.00 0.00 C ATOM 928 O ASN A 61 -53.882 -33.339 3.099 1.00 0.00 O ATOM 929 CB ASN A 61 -54.515 -31.752 0.211 1.00 0.00 C ATOM 930 CG ASN A 61 -55.901 -32.029 -0.379 1.00 0.00 C ATOM 931 OD1 ASN A 61 -56.294 -33.170 -0.524 1.00 0.00 O ATOM 932 ND2 ASN A 61 -56.661 -31.027 -0.726 1.00 0.00 N ATOM 0 H ASN A 61 -52.557 -31.331 2.245 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.521 -30.890 1.907 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -54.071 -30.880 -0.270 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -53.851 -32.595 0.019 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -57.586 -31.201 -1.119 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -56.330 -30.070 -0.604 1.00 0.00 H new ATOM 939 N ALA A 62 -55.974 -33.479 2.417 1.00 0.00 N ATOM 940 CA ALA A 62 -56.180 -34.768 3.145 1.00 0.00 C ATOM 941 C ALA A 62 -55.460 -35.935 2.457 1.00 0.00 C ATOM 942 O ALA A 62 -54.961 -36.828 3.112 1.00 0.00 O ATOM 943 CB ALA A 62 -57.677 -35.071 3.208 1.00 0.00 C ATOM 0 H ALA A 62 -56.787 -33.138 1.904 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.763 -34.660 4.146 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.836 -36.010 3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -58.189 -34.266 3.735 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -58.074 -35.153 2.196 1.00 0.00 H new ATOM 949 N ASP A 63 -55.409 -35.960 1.152 1.00 0.00 N ATOM 950 CA ASP A 63 -54.732 -37.097 0.462 1.00 0.00 C ATOM 951 C ASP A 63 -53.219 -36.980 0.631 1.00 0.00 C ATOM 952 O ASP A 63 -52.459 -37.725 0.045 1.00 0.00 O ATOM 953 CB ASP A 63 -55.081 -37.067 -1.027 1.00 0.00 C ATOM 954 CG ASP A 63 -54.394 -38.237 -1.735 1.00 0.00 C ATOM 955 OD1 ASP A 63 -54.309 -39.298 -1.138 1.00 0.00 O ATOM 956 OD2 ASP A 63 -53.966 -38.053 -2.863 1.00 0.00 O ATOM 0 H ASP A 63 -55.804 -35.248 0.537 1.00 0.00 H new ATOM 0 HA ASP A 63 -55.070 -38.036 0.900 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -56.161 -37.131 -1.160 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -54.761 -36.123 -1.468 1.00 0.00 H new ATOM 961 N GLY A 64 -52.773 -36.049 1.427 1.00 0.00 N ATOM 962 CA GLY A 64 -51.307 -35.884 1.633 1.00 0.00 C ATOM 963 C GLY A 64 -50.735 -34.999 0.521 1.00 0.00 C ATOM 964 O GLY A 64 -49.538 -34.822 0.418 1.00 0.00 O ATOM 0 H GLY A 64 -53.360 -35.395 1.944 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -51.113 -35.434 2.607 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.816 -36.857 1.628 1.00 0.00 H new ATOM 968 N ARG A 65 -51.578 -34.420 -0.306 1.00 0.00 N ATOM 969 CA ARG A 65 -51.060 -33.535 -1.385 1.00 0.00 C ATOM 970 C ARG A 65 -50.818 -32.155 -0.781 1.00 0.00 C ATOM 971 O ARG A 65 -51.746 -31.452 -0.430 1.00 0.00 O ATOM 972 CB ARG A 65 -52.094 -33.440 -2.513 1.00 0.00 C ATOM 973 CG ARG A 65 -51.563 -32.548 -3.645 1.00 0.00 C ATOM 974 CD ARG A 65 -50.289 -33.154 -4.253 1.00 0.00 C ATOM 975 NE ARG A 65 -50.153 -32.701 -5.667 1.00 0.00 N ATOM 976 CZ ARG A 65 -49.014 -32.841 -6.290 1.00 0.00 C ATOM 977 NH1 ARG A 65 -47.997 -33.382 -5.678 1.00 0.00 N ATOM 978 NH2 ARG A 65 -48.894 -32.442 -7.527 1.00 0.00 N ATOM 0 H ARG A 65 -52.592 -34.525 -0.276 1.00 0.00 H new ATOM 0 HA ARG A 65 -50.133 -33.934 -1.798 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -52.316 -34.435 -2.898 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -53.028 -33.032 -2.127 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -52.325 -32.437 -4.417 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -51.351 -31.550 -3.261 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -49.416 -32.849 -3.676 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -50.334 -34.242 -4.211 1.00 0.00 H new ATOM 0 HE ARG A 65 -50.949 -32.282 -6.147 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -48.091 -33.696 -4.712 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -47.108 -33.491 -6.165 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -49.690 -32.021 -8.007 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -48.004 -32.551 -8.014 1.00 0.00 H new ATOM 992 N THR A 66 -49.580 -31.768 -0.628 1.00 0.00 N ATOM 993 CA THR A 66 -49.269 -30.451 -0.019 1.00 0.00 C ATOM 994 C THR A 66 -48.096 -29.829 -0.772 1.00 0.00 C ATOM 995 O THR A 66 -47.258 -30.528 -1.307 1.00 0.00 O ATOM 996 CB THR A 66 -48.890 -30.673 1.452 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.508 -30.990 1.539 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.717 -31.828 2.026 1.00 0.00 C ATOM 0 H THR A 66 -48.765 -32.317 -0.903 1.00 0.00 H new ATOM 0 HA THR A 66 -50.129 -29.784 -0.077 1.00 0.00 H new ATOM 0 HB THR A 66 -49.093 -29.766 2.021 1.00 0.00 H new ATOM 0 HG1 THR A 66 -47.263 -31.131 2.477 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.447 -31.985 3.070 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.777 -31.585 1.958 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.516 -32.737 1.459 1.00 0.00 H new ATOM 1006 N GLU A 67 -48.023 -28.523 -0.810 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.897 -27.844 -1.517 1.00 0.00 C ATOM 1008 C GLU A 67 -46.315 -26.774 -0.593 1.00 0.00 C ATOM 1009 O GLU A 67 -46.991 -25.839 -0.209 1.00 0.00 O ATOM 1010 CB GLU A 67 -47.419 -27.185 -2.797 1.00 0.00 C ATOM 1011 CG GLU A 67 -47.769 -28.262 -3.827 1.00 0.00 C ATOM 1012 CD GLU A 67 -49.019 -29.018 -3.372 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -49.912 -28.379 -2.840 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -49.063 -30.222 -3.563 1.00 0.00 O ATOM 0 H GLU A 67 -48.700 -27.894 -0.378 1.00 0.00 H new ATOM 0 HA GLU A 67 -46.128 -28.571 -1.778 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -48.299 -26.582 -2.574 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -46.665 -26.511 -3.204 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -47.942 -27.805 -4.802 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -46.935 -28.954 -3.943 1.00 0.00 H new ATOM 1021 N THR A 68 -45.071 -26.909 -0.217 1.00 0.00 N ATOM 1022 CA THR A 68 -44.445 -25.910 0.698 1.00 0.00 C ATOM 1023 C THR A 68 -43.576 -24.943 -0.096 1.00 0.00 C ATOM 1024 O THR A 68 -42.487 -25.273 -0.524 1.00 0.00 O ATOM 1025 CB THR A 68 -43.578 -26.672 1.708 1.00 0.00 C ATOM 1026 OG1 THR A 68 -42.865 -27.699 1.032 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.467 -27.294 2.786 1.00 0.00 C ATOM 0 H THR A 68 -44.459 -27.672 -0.506 1.00 0.00 H new ATOM 0 HA THR A 68 -45.217 -25.337 1.211 1.00 0.00 H new ATOM 0 HB THR A 68 -42.875 -25.983 2.176 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.401 -27.319 0.257 1.00 0.00 H new ATOM 0 HG21 THR A 68 -43.847 -27.834 3.501 1.00 0.00 H new ATOM 0 HG22 THR A 68 -45.016 -26.507 3.303 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.172 -27.984 2.323 1.00 0.00 H new ATOM 1035 N THR A 69 -44.046 -23.733 -0.271 1.00 0.00 N ATOM 1036 CA THR A 69 -43.263 -22.702 -1.006 1.00 0.00 C ATOM 1037 C THR A 69 -42.811 -21.672 0.019 1.00 0.00 C ATOM 1038 O THR A 69 -42.650 -20.508 -0.275 1.00 0.00 O ATOM 1039 CB THR A 69 -44.156 -22.031 -2.047 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.233 -21.388 -1.385 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.703 -23.083 -3.012 1.00 0.00 C ATOM 0 H THR A 69 -44.953 -23.415 0.071 1.00 0.00 H new ATOM 0 HA THR A 69 -42.408 -23.147 -1.516 1.00 0.00 H new ATOM 0 HB THR A 69 -43.577 -21.298 -2.609 1.00 0.00 H new ATOM 0 HG1 THR A 69 -45.902 -22.055 -1.125 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.340 -22.600 -3.753 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.874 -23.581 -3.515 1.00 0.00 H new ATOM 0 HG23 THR A 69 -45.286 -23.818 -2.457 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.607 -22.121 1.227 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.154 -21.196 2.309 1.00 0.00 C ATOM 1051 C LYS A 70 -40.740 -20.720 1.976 1.00 0.00 C ATOM 1052 O LYS A 70 -39.791 -21.039 2.664 1.00 0.00 O ATOM 1053 CB LYS A 70 -42.145 -21.921 3.660 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.521 -23.305 3.497 1.00 0.00 C ATOM 1055 CD LYS A 70 -41.186 -23.884 4.874 1.00 0.00 C ATOM 1056 CE LYS A 70 -42.447 -23.916 5.744 1.00 0.00 C ATOM 1057 NZ LYS A 70 -42.235 -24.845 6.889 1.00 0.00 N ATOM 0 H LYS A 70 -42.734 -23.091 1.514 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.836 -20.348 2.375 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.581 -21.341 4.391 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -43.162 -22.013 4.041 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -42.210 -23.966 2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.618 -23.238 2.890 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -40.781 -24.890 4.767 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -40.416 -23.280 5.355 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -42.674 -22.915 6.111 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -43.303 -24.241 5.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -43.090 -24.868 7.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -42.038 -25.800 6.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -41.429 -24.516 7.458 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.591 -19.966 0.911 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.235 -19.475 0.507 1.00 0.00 C ATOM 1073 C GLU A 71 -39.115 -17.973 0.780 1.00 0.00 C ATOM 1074 O GLU A 71 -40.091 -17.248 0.750 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.037 -19.728 -0.990 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.163 -21.226 -1.275 1.00 0.00 C ATOM 1077 CD GLU A 71 -37.960 -21.962 -0.685 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -36.845 -21.554 -0.965 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -38.173 -22.923 0.037 1.00 0.00 O ATOM 0 H GLU A 71 -41.354 -19.669 0.303 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.477 -20.005 1.083 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -39.779 -19.174 -1.565 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.057 -19.368 -1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -40.086 -21.612 -0.843 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -39.217 -21.399 -2.350 1.00 0.00 H new ATOM 1086 N VAL A 72 -37.918 -17.502 1.035 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.698 -16.048 1.300 1.00 0.00 C ATOM 1088 C VAL A 72 -36.586 -15.556 0.374 1.00 0.00 C ATOM 1089 O VAL A 72 -35.568 -16.205 0.231 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.275 -15.859 2.762 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -38.290 -16.541 3.681 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -35.894 -16.485 2.982 1.00 0.00 C ATOM 0 H VAL A 72 -37.073 -18.073 1.071 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.613 -15.484 1.118 1.00 0.00 H new ATOM 0 HB VAL A 72 -37.234 -14.794 2.990 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -37.988 -16.406 4.720 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -39.274 -16.098 3.528 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -38.332 -17.606 3.451 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -35.595 -16.350 4.021 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -35.936 -17.550 2.752 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -35.167 -16.001 2.329 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.759 -14.417 -0.253 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.692 -13.889 -1.167 1.00 0.00 C ATOM 1104 C VAL A 73 -35.380 -12.441 -0.807 1.00 0.00 C ATOM 1105 O VAL A 73 -36.201 -11.550 -0.929 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.156 -13.941 -2.619 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -34.968 -13.636 -3.537 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -36.714 -15.334 -2.950 1.00 0.00 C ATOM 0 H VAL A 73 -37.590 -13.830 -0.173 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.803 -14.508 -1.050 1.00 0.00 H new ATOM 0 HB VAL A 73 -36.943 -13.202 -2.770 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.293 -13.672 -4.577 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.580 -12.643 -3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.184 -14.377 -3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.042 -15.357 -3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -35.937 -16.083 -2.798 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.560 -15.551 -2.298 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.188 -12.214 -0.371 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.768 -10.835 0.008 1.00 0.00 C ATOM 1120 C LYS A 74 -33.553 -10.003 -1.257 1.00 0.00 C ATOM 1121 O LYS A 74 -33.192 -10.518 -2.297 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.462 -10.901 0.803 1.00 0.00 C ATOM 1123 CG LYS A 74 -32.566 -11.995 1.868 1.00 0.00 C ATOM 1124 CD LYS A 74 -31.295 -12.003 2.719 1.00 0.00 C ATOM 1125 CE LYS A 74 -31.301 -13.227 3.637 1.00 0.00 C ATOM 1126 NZ LYS A 74 -31.143 -14.462 2.819 1.00 0.00 N ATOM 0 H LYS A 74 -33.469 -12.929 -0.256 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.543 -10.373 0.620 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.627 -11.109 0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -32.262 -9.939 1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -33.438 -11.821 2.499 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -32.705 -12.967 1.394 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -30.415 -12.022 2.076 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -31.237 -11.091 3.313 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -30.492 -13.154 4.364 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -32.233 -13.268 4.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -30.763 -15.226 3.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -32.068 -14.747 2.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -30.487 -14.276 2.033 1.00 0.00 H new