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= -0.191 USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= -0.431 USER MOD Single : A 53 LYS NZ :NH3+ -165:sc= -0.0528 (180deg=-0.54) USER MOD Single : A 56 THR OG1 : rot 21:sc= 1.01 USER MOD Single : A 57 LYS NZ :NH3+ -121:sc= -1.36 (180deg=-3.64!) USER MOD Single : A 58 THR OG1 : rot 21:sc= 0.458 USER MOD Single : A 60 THR OG1 : rot 13:sc= 0.396 USER MOD Single : A 61 ASN : amide:sc= 0.186 K(o=0.19,f=-5.5!) USER MOD Single : A 66 THR OG1 : rot 63:sc= 1.11 USER MOD Single : A 68 THR OG1 : rot 48:sc= 0.752 USER MOD Single : A 69 THR OG1 : rot 81:sc= 0.597 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -136:sc= -2.15 (180deg=-5!) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -44.123 -8.642 -1.458 1.00 0.00 N ATOM 733 CA ARG A 49 -43.418 -7.486 -0.814 1.00 0.00 C ATOM 734 C ARG A 49 -42.446 -6.854 -1.815 1.00 0.00 C ATOM 735 O ARG A 49 -41.766 -7.541 -2.552 1.00 0.00 O ATOM 736 CB ARG A 49 -42.637 -7.980 0.406 1.00 0.00 C ATOM 737 CG ARG A 49 -41.958 -6.792 1.103 1.00 0.00 C ATOM 738 CD ARG A 49 -41.248 -7.257 2.395 1.00 0.00 C ATOM 739 NE ARG A 49 -41.479 -6.257 3.486 1.00 0.00 N ATOM 740 CZ ARG A 49 -41.316 -4.976 3.277 1.00 0.00 C ATOM 741 NH1 ARG A 49 -40.810 -4.547 2.154 1.00 0.00 N ATOM 742 NH2 ARG A 49 -41.620 -4.123 4.217 1.00 0.00 N ATOM 0 HA ARG A 49 -44.153 -6.744 -0.503 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -43.309 -8.485 1.100 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -41.888 -8.710 0.099 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -41.235 -6.332 0.429 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -42.700 -6.031 1.343 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -41.626 -8.234 2.698 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -40.179 -7.371 2.213 1.00 0.00 H new ATOM 0 HE ARG A 49 -41.769 -6.581 4.409 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -40.538 -5.212 1.430 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -40.686 -3.546 2.000 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -41.983 -4.456 5.110 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -41.495 -3.123 4.058 1.00 0.00 H new ATOM 756 N SER A 50 -42.371 -5.550 -1.843 1.00 0.00 N ATOM 757 CA SER A 50 -41.438 -4.875 -2.791 1.00 0.00 C ATOM 758 C SER A 50 -40.000 -5.278 -2.456 1.00 0.00 C ATOM 759 O SER A 50 -39.577 -6.381 -2.737 1.00 0.00 O ATOM 760 CB SER A 50 -41.587 -3.359 -2.661 1.00 0.00 C ATOM 761 OG SER A 50 -40.631 -2.719 -3.497 1.00 0.00 O ATOM 0 H SER A 50 -42.915 -4.923 -1.250 1.00 0.00 H new ATOM 0 HA SER A 50 -41.673 -5.175 -3.812 1.00 0.00 H new ATOM 0 HB2 SER A 50 -42.595 -3.056 -2.944 1.00 0.00 H new ATOM 0 HB3 SER A 50 -41.442 -3.055 -1.624 1.00 0.00 H new ATOM 0 HG SER A 50 -40.725 -1.747 -3.417 1.00 0.00 H new ATOM 767 N CYS A 51 -39.246 -4.399 -1.849 1.00 0.00 N ATOM 768 CA CYS A 51 -37.840 -4.750 -1.491 1.00 0.00 C ATOM 769 C CYS A 51 -37.837 -6.097 -0.766 1.00 0.00 C ATOM 770 O CYS A 51 -38.765 -6.424 -0.054 1.00 0.00 O ATOM 771 CB CYS A 51 -37.254 -3.663 -0.583 1.00 0.00 C ATOM 772 SG CYS A 51 -35.447 -3.732 -0.654 1.00 0.00 S ATOM 0 H CYS A 51 -39.541 -3.458 -1.587 1.00 0.00 H new ATOM 0 HA CYS A 51 -37.232 -4.820 -2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -37.604 -2.681 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -37.595 -3.807 0.442 1.00 0.00 H new ATOM 0 HG CYS A 51 -34.947 -2.810 0.114 1.00 0.00 H new ATOM 777 N SER A 52 -36.818 -6.891 -0.949 1.00 0.00 N ATOM 778 CA SER A 52 -36.790 -8.220 -0.274 1.00 0.00 C ATOM 779 C SER A 52 -38.117 -8.930 -0.553 1.00 0.00 C ATOM 780 O SER A 52 -39.064 -8.813 0.197 1.00 0.00 O ATOM 781 CB SER A 52 -36.614 -8.029 1.234 1.00 0.00 C ATOM 782 OG SER A 52 -36.664 -9.296 1.876 1.00 0.00 O ATOM 0 H SER A 52 -36.009 -6.680 -1.532 1.00 0.00 H new ATOM 0 HA SER A 52 -35.959 -8.816 -0.652 1.00 0.00 H new ATOM 0 HB2 SER A 52 -35.662 -7.540 1.442 1.00 0.00 H new ATOM 0 HB3 SER A 52 -37.398 -7.379 1.624 1.00 0.00 H new ATOM 0 HG SER A 52 -36.550 -9.178 2.842 1.00 0.00 H new ATOM 788 N LYS A 53 -38.199 -9.642 -1.641 1.00 0.00 N ATOM 789 CA LYS A 53 -39.473 -10.332 -1.984 1.00 0.00 C ATOM 790 C LYS A 53 -39.655 -11.572 -1.112 1.00 0.00 C ATOM 791 O LYS A 53 -39.027 -12.589 -1.324 1.00 0.00 O ATOM 792 CB LYS A 53 -39.448 -10.744 -3.457 1.00 0.00 C ATOM 793 CG LYS A 53 -39.412 -9.491 -4.335 1.00 0.00 C ATOM 794 CD LYS A 53 -39.330 -9.900 -5.807 1.00 0.00 C ATOM 795 CE LYS A 53 -39.087 -8.658 -6.667 1.00 0.00 C ATOM 796 NZ LYS A 53 -40.163 -7.659 -6.413 1.00 0.00 N ATOM 0 H LYS A 53 -37.439 -9.776 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 53 -40.304 -9.650 -1.806 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -38.576 -11.367 -3.657 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -40.328 -11.342 -3.694 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -40.304 -8.888 -4.163 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -38.554 -8.873 -4.070 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -38.524 -10.619 -5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -40.254 -10.391 -6.111 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -38.113 -8.227 -6.435 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -39.071 -8.931 -7.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -40.151 -6.938 -7.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -41.087 -8.137 -6.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -40.004 -7.204 -5.492 1.00 0.00 H new ATOM 810 N VAL A 54 -40.530 -11.492 -0.138 1.00 0.00 N ATOM 811 CA VAL A 54 -40.790 -12.659 0.759 1.00 0.00 C ATOM 812 C VAL A 54 -42.237 -13.124 0.566 1.00 0.00 C ATOM 813 O VAL A 54 -43.178 -12.427 0.887 1.00 0.00 O ATOM 814 CB VAL A 54 -40.564 -12.235 2.217 1.00 0.00 C ATOM 815 CG1 VAL A 54 -41.546 -11.116 2.611 1.00 0.00 C ATOM 816 CG2 VAL A 54 -40.764 -13.445 3.134 1.00 0.00 C ATOM 0 H VAL A 54 -41.079 -10.659 0.074 1.00 0.00 H new ATOM 0 HA VAL A 54 -40.113 -13.478 0.516 1.00 0.00 H new ATOM 0 HB VAL A 54 -39.547 -11.858 2.323 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -41.372 -10.827 3.648 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.393 -10.253 1.963 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -42.569 -11.475 2.501 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -40.604 -13.147 4.170 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -41.779 -13.825 3.018 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -40.052 -14.226 2.867 1.00 0.00 H new ATOM 826 N ILE A 55 -42.409 -14.306 0.034 1.00 0.00 N ATOM 827 CA ILE A 55 -43.779 -14.864 -0.202 1.00 0.00 C ATOM 828 C ILE A 55 -43.858 -16.267 0.409 1.00 0.00 C ATOM 829 O ILE A 55 -43.051 -17.128 0.109 1.00 0.00 O ATOM 830 CB ILE A 55 -44.038 -14.944 -1.712 1.00 0.00 C ATOM 831 CG1 ILE A 55 -45.502 -15.344 -1.968 1.00 0.00 C ATOM 832 CG2 ILE A 55 -43.107 -15.986 -2.347 1.00 0.00 C ATOM 833 CD1 ILE A 55 -46.456 -14.229 -1.510 1.00 0.00 C ATOM 0 H ILE A 55 -41.647 -14.920 -0.252 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.528 -14.221 0.260 1.00 0.00 H new ATOM 0 HB ILE A 55 -43.844 -13.968 -2.157 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -45.650 -15.543 -3.029 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -45.731 -16.267 -1.436 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -43.296 -16.038 -3.419 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -42.069 -15.700 -2.175 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -43.293 -16.962 -1.898 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -47.486 -14.531 -1.699 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -46.321 -14.050 -0.443 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -46.239 -13.315 -2.062 1.00 0.00 H new ATOM 845 N THR A 56 -44.822 -16.504 1.266 1.00 0.00 N ATOM 846 CA THR A 56 -44.964 -17.849 1.902 1.00 0.00 C ATOM 847 C THR A 56 -46.400 -18.336 1.735 1.00 0.00 C ATOM 848 O THR A 56 -47.318 -17.812 2.334 1.00 0.00 O ATOM 849 CB THR A 56 -44.631 -17.738 3.391 1.00 0.00 C ATOM 850 OG1 THR A 56 -45.555 -16.860 4.017 1.00 0.00 O ATOM 851 CG2 THR A 56 -43.212 -17.193 3.557 1.00 0.00 C ATOM 0 H THR A 56 -45.520 -15.818 1.553 1.00 0.00 H new ATOM 0 HA THR A 56 -44.284 -18.556 1.428 1.00 0.00 H new ATOM 0 HB THR A 56 -44.696 -18.723 3.854 1.00 0.00 H new ATOM 0 HG1 THR A 56 -46.367 -16.797 3.472 1.00 0.00 H new ATOM 0 HG21 THR A 56 -42.974 -17.114 4.618 1.00 0.00 H new ATOM 0 HG22 THR A 56 -42.504 -17.868 3.076 1.00 0.00 H new ATOM 0 HG23 THR A 56 -43.144 -16.208 3.096 1.00 0.00 H new ATOM 859 N LYS A 57 -46.589 -19.357 0.938 1.00 0.00 N ATOM 860 CA LYS A 57 -47.970 -19.931 0.728 1.00 0.00 C ATOM 861 C LYS A 57 -47.935 -21.424 1.061 1.00 0.00 C ATOM 862 O LYS A 57 -47.291 -22.202 0.384 1.00 0.00 O ATOM 863 CB LYS A 57 -48.456 -19.718 -0.732 1.00 0.00 C ATOM 864 CG LYS A 57 -47.806 -18.460 -1.324 1.00 0.00 C ATOM 865 CD LYS A 57 -48.253 -18.287 -2.783 1.00 0.00 C ATOM 866 CE LYS A 57 -49.775 -18.088 -2.856 1.00 0.00 C ATOM 867 NZ LYS A 57 -50.445 -19.418 -2.939 1.00 0.00 N ATOM 0 H LYS A 57 -45.848 -19.826 0.417 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.672 -19.416 1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -48.203 -20.588 -1.339 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -49.541 -19.620 -0.752 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -48.088 -17.584 -0.740 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -46.720 -18.541 -1.273 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -47.746 -17.430 -3.226 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -47.966 -19.163 -3.364 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -50.125 -17.547 -1.977 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -50.033 -17.484 -3.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -51.007 -19.470 -3.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -49.726 -20.169 -2.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -51.070 -19.544 -2.117 1.00 0.00 H new ATOM 881 N THR A 58 -48.619 -21.828 2.103 1.00 0.00 N ATOM 882 CA THR A 58 -48.632 -23.272 2.500 1.00 0.00 C ATOM 883 C THR A 58 -50.018 -23.862 2.248 1.00 0.00 C ATOM 884 O THR A 58 -51.020 -23.316 2.666 1.00 0.00 O ATOM 885 CB THR A 58 -48.305 -23.387 3.991 1.00 0.00 C ATOM 886 OG1 THR A 58 -49.274 -22.669 4.742 1.00 0.00 O ATOM 887 CG2 THR A 58 -46.916 -22.807 4.259 1.00 0.00 C ATOM 0 H THR A 58 -49.173 -21.215 2.701 1.00 0.00 H new ATOM 0 HA THR A 58 -47.892 -23.815 1.912 1.00 0.00 H new ATOM 0 HB THR A 58 -48.319 -24.436 4.286 1.00 0.00 H new ATOM 0 HG1 THR A 58 -50.085 -22.554 4.204 1.00 0.00 H new ATOM 0 HG21 THR A 58 -46.686 -22.890 5.321 1.00 0.00 H new ATOM 0 HG22 THR A 58 -46.174 -23.359 3.682 1.00 0.00 H new ATOM 0 HG23 THR A 58 -46.897 -21.758 3.965 1.00 0.00 H new ATOM 895 N VAL A 59 -50.080 -24.990 1.581 1.00 0.00 N ATOM 896 CA VAL A 59 -51.402 -25.649 1.310 1.00 0.00 C ATOM 897 C VAL A 59 -51.304 -27.134 1.657 1.00 0.00 C ATOM 898 O VAL A 59 -50.498 -27.860 1.107 1.00 0.00 O ATOM 899 CB VAL A 59 -51.811 -25.469 -0.162 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.539 -24.025 -0.602 1.00 0.00 C ATOM 901 CG2 VAL A 59 -51.037 -26.436 -1.075 1.00 0.00 C ATOM 0 H VAL A 59 -49.270 -25.486 1.210 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.167 -25.180 1.929 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.875 -25.689 -0.248 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.830 -23.902 -1.645 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -52.116 -23.340 0.019 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.477 -23.805 -0.493 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.347 -26.286 -2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.968 -26.244 -0.985 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.248 -27.464 -0.778 1.00 0.00 H new ATOM 911 N THR A 60 -52.122 -27.581 2.575 1.00 0.00 N ATOM 912 CA THR A 60 -52.109 -29.020 2.994 1.00 0.00 C ATOM 913 C THR A 60 -53.374 -29.714 2.483 1.00 0.00 C ATOM 914 O THR A 60 -54.465 -29.197 2.620 1.00 0.00 O ATOM 915 CB THR A 60 -52.079 -29.099 4.523 1.00 0.00 C ATOM 916 OG1 THR A 60 -53.321 -28.643 5.042 1.00 0.00 O ATOM 917 CG2 THR A 60 -50.948 -28.222 5.061 1.00 0.00 C ATOM 0 H THR A 60 -52.809 -27.004 3.060 1.00 0.00 H new ATOM 0 HA THR A 60 -51.229 -29.511 2.578 1.00 0.00 H new ATOM 0 HB THR A 60 -51.911 -30.131 4.830 1.00 0.00 H new ATOM 0 HG1 THR A 60 -53.976 -28.581 4.316 1.00 0.00 H new ATOM 0 HG21 THR A 60 -50.929 -28.280 6.149 1.00 0.00 H new ATOM 0 HG22 THR A 60 -49.996 -28.571 4.662 1.00 0.00 H new ATOM 0 HG23 THR A 60 -51.112 -27.189 4.756 1.00 0.00 H new ATOM 925 N ASN A 61 -53.238 -30.887 1.903 1.00 0.00 N ATOM 926 CA ASN A 61 -54.450 -31.632 1.384 1.00 0.00 C ATOM 927 C ASN A 61 -54.442 -33.075 1.943 1.00 0.00 C ATOM 928 O ASN A 61 -53.436 -33.541 2.440 1.00 0.00 O ATOM 929 CB ASN A 61 -54.453 -31.655 -0.159 1.00 0.00 C ATOM 930 CG ASN A 61 -55.855 -32.018 -0.657 1.00 0.00 C ATOM 931 OD1 ASN A 61 -56.786 -32.098 0.120 1.00 0.00 O ATOM 932 ND2 ASN A 61 -56.044 -32.242 -1.928 1.00 0.00 N ATOM 0 H ASN A 61 -52.347 -31.364 1.764 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.353 -31.120 1.717 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -54.157 -30.681 -0.549 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -53.726 -32.380 -0.525 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -56.974 -32.484 -2.270 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -55.262 -32.175 -2.580 1.00 0.00 H new ATOM 939 N ALA A 62 -55.563 -33.776 1.911 1.00 0.00 N ATOM 940 CA ALA A 62 -55.612 -35.156 2.489 1.00 0.00 C ATOM 941 C ALA A 62 -54.852 -36.180 1.634 1.00 0.00 C ATOM 942 O ALA A 62 -54.315 -37.139 2.153 1.00 0.00 O ATOM 943 CB ALA A 62 -57.073 -35.594 2.607 1.00 0.00 C ATOM 0 H ALA A 62 -56.440 -33.446 1.509 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.130 -35.121 3.466 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.119 -36.599 3.027 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.608 -34.903 3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.534 -35.593 1.619 1.00 0.00 H new ATOM 949 N ASP A 63 -54.815 -36.024 0.340 1.00 0.00 N ATOM 950 CA ASP A 63 -54.107 -37.031 -0.503 1.00 0.00 C ATOM 951 C ASP A 63 -52.600 -36.946 -0.262 1.00 0.00 C ATOM 952 O ASP A 63 -51.819 -37.616 -0.908 1.00 0.00 O ATOM 953 CB ASP A 63 -54.403 -36.753 -1.978 1.00 0.00 C ATOM 954 CG ASP A 63 -55.874 -37.055 -2.270 1.00 0.00 C ATOM 955 OD1 ASP A 63 -56.679 -36.904 -1.365 1.00 0.00 O ATOM 956 OD2 ASP A 63 -56.171 -37.430 -3.391 1.00 0.00 O ATOM 0 H ASP A 63 -55.241 -35.249 -0.169 1.00 0.00 H new ATOM 0 HA ASP A 63 -54.455 -38.030 -0.239 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -54.181 -35.712 -2.214 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -53.762 -37.368 -2.610 1.00 0.00 H new ATOM 961 N GLY A 64 -52.188 -36.138 0.674 1.00 0.00 N ATOM 962 CA GLY A 64 -50.730 -36.019 0.974 1.00 0.00 C ATOM 963 C GLY A 64 -50.108 -34.902 0.128 1.00 0.00 C ATOM 964 O GLY A 64 -48.913 -34.684 0.171 1.00 0.00 O ATOM 0 H GLY A 64 -52.797 -35.553 1.246 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -50.585 -35.807 2.033 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.230 -36.965 0.766 1.00 0.00 H new ATOM 968 N ARG A 65 -50.896 -34.170 -0.629 1.00 0.00 N ATOM 969 CA ARG A 65 -50.310 -33.066 -1.438 1.00 0.00 C ATOM 970 C ARG A 65 -50.116 -31.862 -0.517 1.00 0.00 C ATOM 971 O ARG A 65 -51.020 -31.077 -0.307 1.00 0.00 O ATOM 972 CB ARG A 65 -51.258 -32.706 -2.595 1.00 0.00 C ATOM 973 CG ARG A 65 -50.988 -33.618 -3.798 1.00 0.00 C ATOM 974 CD ARG A 65 -51.082 -35.081 -3.364 1.00 0.00 C ATOM 975 NE ARG A 65 -51.121 -35.955 -4.570 1.00 0.00 N ATOM 976 CZ ARG A 65 -50.906 -37.235 -4.456 1.00 0.00 C ATOM 977 NH1 ARG A 65 -50.662 -37.753 -3.283 1.00 0.00 N ATOM 978 NH2 ARG A 65 -50.935 -37.999 -5.514 1.00 0.00 N ATOM 0 H ARG A 65 -51.905 -34.292 -0.717 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.354 -33.370 -1.865 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -52.294 -32.812 -2.273 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -51.118 -31.663 -2.880 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -51.710 -33.416 -4.590 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -49.999 -33.413 -4.208 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -50.227 -35.342 -2.740 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -51.976 -35.236 -2.760 1.00 0.00 H new ATOM 0 HE ARG A 65 -51.316 -35.551 -5.486 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -50.640 -37.156 -2.456 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -50.494 -38.755 -3.193 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -51.126 -37.594 -6.430 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -50.767 -39.001 -5.424 1.00 0.00 H new ATOM 992 N THR A 66 -48.940 -31.721 0.040 1.00 0.00 N ATOM 993 CA THR A 66 -48.654 -30.581 0.964 1.00 0.00 C ATOM 994 C THR A 66 -47.503 -29.759 0.393 1.00 0.00 C ATOM 995 O THR A 66 -46.348 -30.019 0.665 1.00 0.00 O ATOM 996 CB THR A 66 -48.259 -31.133 2.337 1.00 0.00 C ATOM 997 OG1 THR A 66 -46.985 -31.754 2.246 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.299 -32.160 2.794 1.00 0.00 C ATOM 0 H THR A 66 -48.155 -32.356 -0.108 1.00 0.00 H new ATOM 0 HA THR A 66 -49.538 -29.952 1.067 1.00 0.00 H new ATOM 0 HB THR A 66 -48.215 -30.318 3.059 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.312 -31.085 2.003 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.018 -32.553 3.771 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.276 -31.682 2.863 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.344 -32.977 2.074 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.805 -28.779 -0.417 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.723 -27.950 -1.030 1.00 0.00 C ATOM 1008 C GLU A 67 -46.485 -26.694 -0.190 1.00 0.00 C ATOM 1009 O GLU A 67 -47.380 -25.903 0.032 1.00 0.00 O ATOM 1010 CB GLU A 67 -47.144 -27.537 -2.442 1.00 0.00 C ATOM 1011 CG GLU A 67 -47.546 -28.779 -3.240 1.00 0.00 C ATOM 1012 CD GLU A 67 -48.042 -28.357 -4.624 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -49.154 -27.862 -4.708 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -47.301 -28.535 -5.576 1.00 0.00 O ATOM 0 H GLU A 67 -48.754 -28.516 -0.681 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.804 -28.534 -1.070 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.978 -26.837 -2.394 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -46.324 -27.021 -2.941 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -46.695 -29.453 -3.337 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -48.328 -29.326 -2.713 1.00 0.00 H new ATOM 1021 N THR A 68 -45.278 -26.504 0.277 1.00 0.00 N ATOM 1022 CA THR A 68 -44.960 -25.304 1.098 1.00 0.00 C ATOM 1023 C THR A 68 -44.247 -24.270 0.236 1.00 0.00 C ATOM 1024 O THR A 68 -43.101 -24.435 -0.130 1.00 0.00 O ATOM 1025 CB THR A 68 -44.047 -25.730 2.246 1.00 0.00 C ATOM 1026 OG1 THR A 68 -42.916 -26.411 1.722 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.810 -26.658 3.192 1.00 0.00 C ATOM 0 H THR A 68 -44.493 -27.137 0.121 1.00 0.00 H new ATOM 0 HA THR A 68 -45.877 -24.866 1.492 1.00 0.00 H new ATOM 0 HB THR A 68 -43.719 -24.847 2.795 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.540 -25.896 0.978 1.00 0.00 H new ATOM 0 HG21 THR A 68 -44.157 -26.961 4.010 1.00 0.00 H new ATOM 0 HG22 THR A 68 -45.677 -26.134 3.595 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.141 -27.542 2.646 1.00 0.00 H new ATOM 1035 N THR A 69 -44.910 -23.187 -0.074 1.00 0.00 N ATOM 1036 CA THR A 69 -44.266 -22.127 -0.888 1.00 0.00 C ATOM 1037 C THR A 69 -43.536 -21.201 0.078 1.00 0.00 C ATOM 1038 O THR A 69 -43.399 -20.017 -0.148 1.00 0.00 O ATOM 1039 CB THR A 69 -45.337 -21.357 -1.668 1.00 0.00 C ATOM 1040 OG1 THR A 69 -46.271 -22.278 -2.215 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.686 -20.561 -2.803 1.00 0.00 C ATOM 0 H THR A 69 -45.872 -22.995 0.205 1.00 0.00 H new ATOM 0 HA THR A 69 -43.566 -22.550 -1.609 1.00 0.00 H new ATOM 0 HB THR A 69 -45.847 -20.668 -0.994 1.00 0.00 H new ATOM 0 HG1 THR A 69 -46.918 -22.536 -1.526 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.454 -20.017 -3.353 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.968 -19.854 -2.387 1.00 0.00 H new ATOM 0 HG23 THR A 69 -44.172 -21.245 -3.479 1.00 0.00 H new ATOM 1049 N LYS A 70 -43.071 -21.763 1.163 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.332 -20.953 2.182 1.00 0.00 C ATOM 1051 C LYS A 70 -41.031 -20.433 1.562 1.00 0.00 C ATOM 1052 O LYS A 70 -39.949 -20.709 2.041 1.00 0.00 O ATOM 1053 CB LYS A 70 -42.000 -21.805 3.417 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.332 -23.120 2.996 1.00 0.00 C ATOM 1055 CD LYS A 70 -41.301 -24.082 4.188 1.00 0.00 C ATOM 1056 CE LYS A 70 -40.457 -23.482 5.317 1.00 0.00 C ATOM 1057 NZ LYS A 70 -40.066 -24.560 6.269 1.00 0.00 N ATOM 0 H LYS A 70 -43.171 -22.752 1.390 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.962 -20.119 2.493 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.338 -21.250 4.082 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -42.911 -22.016 3.977 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -41.879 -23.569 2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.319 -22.929 2.643 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -42.315 -24.271 4.541 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -40.885 -25.042 3.882 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -39.568 -23.004 4.906 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -41.023 -22.709 5.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -39.493 -24.154 7.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -40.921 -24.997 6.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -39.511 -25.282 5.767 1.00 0.00 H new ATOM 1071 N GLU A 71 -41.125 -19.680 0.495 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.894 -19.146 -0.162 1.00 0.00 C ATOM 1073 C GLU A 71 -39.627 -17.725 0.334 1.00 0.00 C ATOM 1074 O GLU A 71 -40.529 -16.917 0.439 1.00 0.00 O ATOM 1075 CB GLU A 71 -40.100 -19.122 -1.678 1.00 0.00 C ATOM 1076 CG GLU A 71 -40.453 -20.527 -2.169 1.00 0.00 C ATOM 1077 CD GLU A 71 -39.229 -21.435 -2.042 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -38.415 -21.430 -2.951 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -39.125 -22.121 -1.038 1.00 0.00 O ATOM 0 H GLU A 71 -42.003 -19.412 0.050 1.00 0.00 H new ATOM 0 HA GLU A 71 -39.044 -19.783 0.084 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.897 -18.425 -1.936 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -39.195 -18.769 -2.173 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -41.280 -20.930 -1.585 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.784 -20.488 -3.207 1.00 0.00 H new ATOM 1086 N VAL A 72 -38.388 -17.412 0.632 1.00 0.00 N ATOM 1087 CA VAL A 72 -38.037 -16.044 1.115 1.00 0.00 C ATOM 1088 C VAL A 72 -36.890 -15.508 0.260 1.00 0.00 C ATOM 1089 O VAL A 72 -35.888 -16.171 0.078 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.601 -16.121 2.583 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -38.666 -16.872 3.390 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -36.263 -16.863 2.691 1.00 0.00 C ATOM 0 H VAL A 72 -37.599 -18.055 0.559 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.898 -15.381 1.035 1.00 0.00 H new ATOM 0 HB VAL A 72 -37.484 -15.111 2.977 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -38.359 -16.928 4.434 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -39.616 -16.343 3.319 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -38.781 -17.880 2.991 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -35.959 -16.914 3.736 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -36.374 -17.873 2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -35.504 -16.330 2.118 1.00 0.00 H new ATOM 1102 N VAL A 73 -37.021 -14.312 -0.259 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.923 -13.727 -1.094 1.00 0.00 C ATOM 1104 C VAL A 73 -35.596 -12.335 -0.575 1.00 0.00 C ATOM 1105 O VAL A 73 -36.393 -11.417 -0.641 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.352 -13.619 -2.554 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -35.132 -13.270 -3.412 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -36.951 -14.950 -3.034 1.00 0.00 C ATOM 0 H VAL A 73 -37.840 -13.715 -0.141 1.00 0.00 H new ATOM 0 HA VAL A 73 -35.050 -14.377 -1.030 1.00 0.00 H new ATOM 0 HB VAL A 73 -37.108 -12.839 -2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.432 -13.191 -4.457 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.715 -12.319 -3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.379 -14.051 -3.309 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.253 -14.858 -4.077 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -36.205 -15.739 -2.940 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.821 -15.198 -2.425 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.419 -12.187 -0.064 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.975 -10.869 0.485 1.00 0.00 C ATOM 1120 C LYS A 74 -33.147 -10.128 -0.566 1.00 0.00 C ATOM 1121 O LYS A 74 -32.920 -8.938 -0.465 1.00 0.00 O ATOM 1122 CB LYS A 74 -33.119 -11.106 1.731 1.00 0.00 C ATOM 1123 CG LYS A 74 -32.094 -12.206 1.447 1.00 0.00 C ATOM 1124 CD LYS A 74 -31.021 -12.206 2.540 1.00 0.00 C ATOM 1125 CE LYS A 74 -31.650 -12.565 3.892 1.00 0.00 C ATOM 1126 NZ LYS A 74 -32.306 -11.359 4.471 1.00 0.00 N ATOM 0 H LYS A 74 -33.725 -12.931 0.003 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.848 -10.270 0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -32.610 -10.185 2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -33.752 -11.393 2.571 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -32.589 -13.177 1.409 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -31.634 -12.045 0.472 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -30.238 -12.922 2.292 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -30.549 -11.225 2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -32.381 -13.364 3.764 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -30.885 -12.938 4.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -32.075 -11.290 5.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -31.965 -10.509 3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -33.337 -11.436 4.356 1.00 0.00 H new