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= -0.215 USER MOD Single : A 51 CYS SG : rot 180:sc= -0.727 USER MOD Single : A 52 SER OG : rot 28:sc= -0.165 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 37:sc= 0.733 USER MOD Single : A 57 LYS NZ :NH3+ 164:sc= -0.34 (180deg=-0.986) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -13! C(o=-13!,f=-1.6!) USER MOD Single : A 66 THR OG1 : rot 61:sc= 1.17 USER MOD Single : A 68 THR OG1 : rot 50:sc= 0.138 USER MOD Single : A 69 THR OG1 : rot 102:sc= 1.19 USER MOD Single : A 70 LYS NZ :NH3+ 172:sc= -1.13 (180deg=-1.28) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -43.154 -9.871 3.260 1.00 0.00 N ATOM 733 CA ARG A 49 -42.438 -8.665 3.771 1.00 0.00 C ATOM 734 C ARG A 49 -42.420 -7.584 2.685 1.00 0.00 C ATOM 735 O ARG A 49 -42.021 -7.825 1.563 1.00 0.00 O ATOM 736 CB ARG A 49 -40.998 -9.045 4.138 1.00 0.00 C ATOM 737 CG ARG A 49 -40.976 -9.747 5.500 1.00 0.00 C ATOM 738 CD ARG A 49 -41.892 -10.973 5.464 1.00 0.00 C ATOM 739 NE ARG A 49 -41.576 -11.861 6.618 1.00 0.00 N ATOM 740 CZ ARG A 49 -42.412 -12.801 6.967 1.00 0.00 C ATOM 741 NH1 ARG A 49 -43.524 -12.964 6.304 1.00 0.00 N ATOM 742 NH2 ARG A 49 -42.135 -13.576 7.979 1.00 0.00 N ATOM 0 HA ARG A 49 -42.950 -8.284 4.654 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -40.580 -9.700 3.374 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -40.373 -8.152 4.169 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -39.958 -10.049 5.748 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -41.303 -9.059 6.280 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -42.936 -10.662 5.505 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -41.757 -11.514 4.527 1.00 0.00 H new ATOM 0 HE ARG A 49 -40.706 -11.734 7.135 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -43.740 -12.357 5.513 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -44.177 -13.698 6.577 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -41.266 -13.447 8.497 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -42.788 -14.311 8.252 1.00 0.00 H new ATOM 756 N SER A 50 -42.852 -6.397 3.010 1.00 0.00 N ATOM 757 CA SER A 50 -42.862 -5.303 1.999 1.00 0.00 C ATOM 758 C SER A 50 -41.443 -5.079 1.468 1.00 0.00 C ATOM 759 O SER A 50 -41.175 -5.252 0.296 1.00 0.00 O ATOM 760 CB SER A 50 -43.371 -4.015 2.649 1.00 0.00 C ATOM 761 OG SER A 50 -42.460 -3.608 3.661 1.00 0.00 O ATOM 0 H SER A 50 -43.199 -6.137 3.933 1.00 0.00 H new ATOM 0 HA SER A 50 -43.517 -5.580 1.173 1.00 0.00 H new ATOM 0 HB2 SER A 50 -43.473 -3.231 1.899 1.00 0.00 H new ATOM 0 HB3 SER A 50 -44.360 -4.177 3.078 1.00 0.00 H new ATOM 0 HG SER A 50 -42.782 -2.782 4.078 1.00 0.00 H new ATOM 767 N CYS A 51 -40.533 -4.692 2.320 1.00 0.00 N ATOM 768 CA CYS A 51 -39.135 -4.454 1.862 1.00 0.00 C ATOM 769 C CYS A 51 -38.638 -5.666 1.070 1.00 0.00 C ATOM 770 O CYS A 51 -38.902 -5.800 -0.109 1.00 0.00 O ATOM 771 CB CYS A 51 -38.230 -4.234 3.075 1.00 0.00 C ATOM 772 SG CYS A 51 -36.508 -4.109 2.530 1.00 0.00 S ATOM 0 H CYS A 51 -40.698 -4.530 3.314 1.00 0.00 H new ATOM 0 HA CYS A 51 -39.111 -3.570 1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -38.523 -3.325 3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -38.341 -5.059 3.779 1.00 0.00 H new ATOM 0 HG CYS A 51 -35.739 -3.920 3.561 1.00 0.00 H new ATOM 777 N SER A 52 -37.918 -6.548 1.708 1.00 0.00 N ATOM 778 CA SER A 52 -37.401 -7.749 0.992 1.00 0.00 C ATOM 779 C SER A 52 -38.547 -8.443 0.254 1.00 0.00 C ATOM 780 O SER A 52 -39.688 -8.394 0.670 1.00 0.00 O ATOM 781 CB SER A 52 -36.783 -8.717 2.000 1.00 0.00 C ATOM 782 OG SER A 52 -36.399 -9.911 1.330 1.00 0.00 O ATOM 0 H SER A 52 -37.665 -6.489 2.694 1.00 0.00 H new ATOM 0 HA SER A 52 -36.643 -7.441 0.272 1.00 0.00 H new ATOM 0 HB2 SER A 52 -35.916 -8.259 2.477 1.00 0.00 H new ATOM 0 HB3 SER A 52 -37.499 -8.944 2.790 1.00 0.00 H new ATOM 0 HG SER A 52 -36.187 -9.708 0.395 1.00 0.00 H new ATOM 788 N LYS A 53 -38.252 -9.089 -0.842 1.00 0.00 N ATOM 789 CA LYS A 53 -39.322 -9.789 -1.611 1.00 0.00 C ATOM 790 C LYS A 53 -39.532 -11.185 -1.020 1.00 0.00 C ATOM 791 O LYS A 53 -38.729 -12.076 -1.214 1.00 0.00 O ATOM 792 CB LYS A 53 -38.900 -9.906 -3.079 1.00 0.00 C ATOM 793 CG LYS A 53 -39.091 -8.558 -3.778 1.00 0.00 C ATOM 794 CD LYS A 53 -38.621 -8.666 -5.230 1.00 0.00 C ATOM 795 CE LYS A 53 -38.654 -7.283 -5.882 1.00 0.00 C ATOM 796 NZ LYS A 53 -38.174 -7.386 -7.290 1.00 0.00 N ATOM 0 H LYS A 53 -37.315 -9.162 -1.239 1.00 0.00 H new ATOM 0 HA LYS A 53 -40.252 -9.224 -1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -37.857 -10.216 -3.144 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -39.492 -10.673 -3.578 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -40.140 -8.264 -3.745 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -38.527 -7.784 -3.258 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -37.610 -9.073 -5.267 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -39.262 -9.355 -5.780 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -39.668 -6.883 -5.860 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -38.026 -6.590 -5.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -38.196 -6.446 -7.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -37.200 -7.750 -7.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -38.791 -8.034 -7.820 1.00 0.00 H new ATOM 810 N VAL A 54 -40.606 -11.376 -0.289 1.00 0.00 N ATOM 811 CA VAL A 54 -40.884 -12.708 0.338 1.00 0.00 C ATOM 812 C VAL A 54 -42.288 -13.185 -0.045 1.00 0.00 C ATOM 813 O VAL A 54 -43.276 -12.546 0.260 1.00 0.00 O ATOM 814 CB VAL A 54 -40.798 -12.577 1.859 1.00 0.00 C ATOM 815 CG1 VAL A 54 -41.166 -13.913 2.510 1.00 0.00 C ATOM 816 CG2 VAL A 54 -39.371 -12.192 2.258 1.00 0.00 C ATOM 0 H VAL A 54 -41.307 -10.660 -0.099 1.00 0.00 H new ATOM 0 HA VAL A 54 -40.149 -13.430 -0.017 1.00 0.00 H new ATOM 0 HB VAL A 54 -41.491 -11.806 2.196 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -41.104 -13.819 3.594 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -42.182 -14.188 2.227 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -40.474 -14.685 2.173 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -39.309 -12.098 3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -38.678 -12.963 1.920 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.108 -11.240 1.796 1.00 0.00 H new ATOM 826 N ILE A 55 -42.374 -14.314 -0.700 1.00 0.00 N ATOM 827 CA ILE A 55 -43.701 -14.879 -1.107 1.00 0.00 C ATOM 828 C ILE A 55 -43.785 -16.324 -0.604 1.00 0.00 C ATOM 829 O ILE A 55 -42.887 -17.114 -0.822 1.00 0.00 O ATOM 830 CB ILE A 55 -43.822 -14.846 -2.635 1.00 0.00 C ATOM 831 CG1 ILE A 55 -45.257 -15.199 -3.038 1.00 0.00 C ATOM 832 CG2 ILE A 55 -42.850 -15.853 -3.258 1.00 0.00 C ATOM 833 CD1 ILE A 55 -45.439 -14.987 -4.544 1.00 0.00 C ATOM 0 H ILE A 55 -41.570 -14.878 -0.975 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.513 -14.291 -0.679 1.00 0.00 H new ATOM 0 HB ILE A 55 -43.576 -13.847 -2.994 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -45.473 -16.235 -2.778 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -45.963 -14.578 -2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -42.942 -15.824 -4.344 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -41.829 -15.598 -2.973 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -43.086 -16.855 -2.901 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -46.461 -15.239 -4.826 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -45.241 -13.944 -4.791 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -44.744 -15.627 -5.088 1.00 0.00 H new ATOM 845 N THR A 56 -44.845 -16.672 0.087 1.00 0.00 N ATOM 846 CA THR A 56 -44.984 -18.059 0.628 1.00 0.00 C ATOM 847 C THR A 56 -46.352 -18.634 0.270 1.00 0.00 C ATOM 848 O THR A 56 -47.376 -18.108 0.661 1.00 0.00 O ATOM 849 CB THR A 56 -44.849 -18.011 2.153 1.00 0.00 C ATOM 850 OG1 THR A 56 -45.950 -17.295 2.695 1.00 0.00 O ATOM 851 CG2 THR A 56 -43.544 -17.308 2.543 1.00 0.00 C ATOM 0 H THR A 56 -45.624 -16.049 0.300 1.00 0.00 H new ATOM 0 HA THR A 56 -44.208 -18.691 0.195 1.00 0.00 H new ATOM 0 HB THR A 56 -44.836 -19.028 2.546 1.00 0.00 H new ATOM 0 HG1 THR A 56 -46.760 -17.504 2.184 1.00 0.00 H new ATOM 0 HG21 THR A 56 -43.457 -17.279 3.629 1.00 0.00 H new ATOM 0 HG22 THR A 56 -42.698 -17.854 2.126 1.00 0.00 H new ATOM 0 HG23 THR A 56 -43.548 -16.291 2.152 1.00 0.00 H new ATOM 859 N LYS A 57 -46.370 -19.735 -0.440 1.00 0.00 N ATOM 860 CA LYS A 57 -47.677 -20.398 -0.800 1.00 0.00 C ATOM 861 C LYS A 57 -47.660 -21.821 -0.233 1.00 0.00 C ATOM 862 O LYS A 57 -46.911 -22.667 -0.678 1.00 0.00 O ATOM 863 CB LYS A 57 -47.881 -20.431 -2.340 1.00 0.00 C ATOM 864 CG LYS A 57 -47.047 -19.327 -2.997 1.00 0.00 C ATOM 865 CD LYS A 57 -47.291 -19.340 -4.507 1.00 0.00 C ATOM 866 CE LYS A 57 -46.450 -18.248 -5.171 1.00 0.00 C ATOM 867 NZ LYS A 57 -45.027 -18.395 -4.754 1.00 0.00 N ATOM 0 H LYS A 57 -45.538 -20.210 -0.790 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.505 -19.831 -0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.588 -21.404 -2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.936 -20.294 -2.579 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.317 -18.356 -2.582 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -45.989 -19.481 -2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -47.031 -20.315 -4.919 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -48.348 -19.177 -4.716 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -46.532 -18.320 -6.256 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -46.823 -17.264 -4.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -44.419 -17.846 -5.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -44.912 -18.044 -3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -44.755 -19.398 -4.794 1.00 0.00 H new ATOM 881 N THR A 58 -48.478 -22.086 0.755 1.00 0.00 N ATOM 882 CA THR A 58 -48.516 -23.448 1.377 1.00 0.00 C ATOM 883 C THR A 58 -49.910 -24.046 1.209 1.00 0.00 C ATOM 884 O THR A 58 -50.908 -23.369 1.368 1.00 0.00 O ATOM 885 CB THR A 58 -48.199 -23.327 2.870 1.00 0.00 C ATOM 886 OG1 THR A 58 -49.236 -22.599 3.515 1.00 0.00 O ATOM 887 CG2 THR A 58 -46.869 -22.596 3.057 1.00 0.00 C ATOM 0 H THR A 58 -49.127 -21.412 1.161 1.00 0.00 H new ATOM 0 HA THR A 58 -47.782 -24.091 0.892 1.00 0.00 H new ATOM 0 HB THR A 58 -48.126 -24.323 3.306 1.00 0.00 H new ATOM 0 HG1 THR A 58 -49.036 -22.522 4.471 1.00 0.00 H new ATOM 0 HG21 THR A 58 -46.647 -22.512 4.121 1.00 0.00 H new ATOM 0 HG22 THR A 58 -46.074 -23.155 2.563 1.00 0.00 H new ATOM 0 HG23 THR A 58 -46.937 -21.600 2.620 1.00 0.00 H new ATOM 895 N VAL A 59 -49.986 -25.318 0.908 1.00 0.00 N ATOM 896 CA VAL A 59 -51.319 -25.989 0.748 1.00 0.00 C ATOM 897 C VAL A 59 -51.318 -27.302 1.532 1.00 0.00 C ATOM 898 O VAL A 59 -50.516 -28.182 1.294 1.00 0.00 O ATOM 899 CB VAL A 59 -51.629 -26.261 -0.736 1.00 0.00 C ATOM 900 CG1 VAL A 59 -52.056 -24.958 -1.416 1.00 0.00 C ATOM 901 CG2 VAL A 59 -50.401 -26.823 -1.465 1.00 0.00 C ATOM 0 H VAL A 59 -49.180 -25.926 0.765 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.093 -25.327 1.136 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.432 -26.996 -0.785 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -52.275 -25.151 -2.466 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -52.947 -24.566 -0.925 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -51.250 -24.228 -1.342 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -50.650 -27.005 -2.510 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.583 -26.105 -1.407 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -50.096 -27.759 -0.996 1.00 0.00 H new ATOM 911 N THR A 60 -52.223 -27.433 2.465 1.00 0.00 N ATOM 912 CA THR A 60 -52.319 -28.680 3.288 1.00 0.00 C ATOM 913 C THR A 60 -53.586 -29.433 2.886 1.00 0.00 C ATOM 914 O THR A 60 -54.636 -28.843 2.728 1.00 0.00 O ATOM 915 CB THR A 60 -52.401 -28.303 4.769 1.00 0.00 C ATOM 916 OG1 THR A 60 -52.947 -29.391 5.503 1.00 0.00 O ATOM 917 CG2 THR A 60 -53.296 -27.074 4.934 1.00 0.00 C ATOM 0 H THR A 60 -52.912 -26.718 2.697 1.00 0.00 H new ATOM 0 HA THR A 60 -51.443 -29.307 3.122 1.00 0.00 H new ATOM 0 HB THR A 60 -51.403 -28.076 5.143 1.00 0.00 H new ATOM 0 HG1 THR A 60 -52.999 -29.152 6.452 1.00 0.00 H new ATOM 0 HG21 THR A 60 -53.354 -26.805 5.989 1.00 0.00 H new ATOM 0 HG22 THR A 60 -52.877 -26.241 4.370 1.00 0.00 H new ATOM 0 HG23 THR A 60 -54.295 -27.299 4.561 1.00 0.00 H new ATOM 925 N ASN A 61 -53.515 -30.729 2.710 1.00 0.00 N ATOM 926 CA ASN A 61 -54.749 -31.483 2.311 1.00 0.00 C ATOM 927 C ASN A 61 -54.642 -32.957 2.806 1.00 0.00 C ATOM 928 O ASN A 61 -53.555 -33.466 2.995 1.00 0.00 O ATOM 929 CB ASN A 61 -54.908 -31.401 0.778 1.00 0.00 C ATOM 930 CG ASN A 61 -56.265 -31.974 0.359 1.00 0.00 C ATOM 931 OD1 ASN A 61 -57.042 -31.305 -0.293 1.00 0.00 O ATOM 932 ND2 ASN A 61 -56.586 -33.187 0.706 1.00 0.00 N ATOM 0 H ASN A 61 -52.672 -31.292 2.822 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.635 -31.045 2.771 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -54.825 -30.365 0.451 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -54.105 -31.954 0.291 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -57.488 -33.574 0.431 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -55.935 -33.750 1.253 1.00 0.00 H new ATOM 939 N ALA A 62 -55.756 -33.638 3.047 1.00 0.00 N ATOM 940 CA ALA A 62 -55.713 -35.053 3.557 1.00 0.00 C ATOM 941 C ALA A 62 -55.308 -36.050 2.461 1.00 0.00 C ATOM 942 O ALA A 62 -55.012 -37.195 2.734 1.00 0.00 O ATOM 943 CB ALA A 62 -57.095 -35.431 4.092 1.00 0.00 C ATOM 0 H ALA A 62 -56.695 -33.265 2.909 1.00 0.00 H new ATOM 0 HA ALA A 62 -54.962 -35.103 4.346 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.073 -36.455 4.464 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.368 -34.756 4.903 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.830 -35.351 3.291 1.00 0.00 H new ATOM 949 N ASP A 63 -55.290 -35.629 1.235 1.00 0.00 N ATOM 950 CA ASP A 63 -54.903 -36.551 0.131 1.00 0.00 C ATOM 951 C ASP A 63 -53.389 -36.780 0.155 1.00 0.00 C ATOM 952 O ASP A 63 -52.846 -37.469 -0.686 1.00 0.00 O ATOM 953 CB ASP A 63 -55.302 -35.938 -1.212 1.00 0.00 C ATOM 954 CG ASP A 63 -54.776 -34.504 -1.295 1.00 0.00 C ATOM 955 OD1 ASP A 63 -53.699 -34.258 -0.777 1.00 0.00 O ATOM 956 OD2 ASP A 63 -55.458 -33.676 -1.876 1.00 0.00 O ATOM 0 H ASP A 63 -55.527 -34.681 0.943 1.00 0.00 H new ATOM 0 HA ASP A 63 -55.415 -37.504 0.264 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -54.897 -36.533 -2.030 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -56.387 -35.946 -1.319 1.00 0.00 H new ATOM 961 N GLY A 64 -52.697 -36.209 1.107 1.00 0.00 N ATOM 962 CA GLY A 64 -51.217 -36.398 1.171 1.00 0.00 C ATOM 963 C GLY A 64 -50.529 -35.285 0.375 1.00 0.00 C ATOM 964 O GLY A 64 -49.343 -35.340 0.119 1.00 0.00 O ATOM 0 H GLY A 64 -53.092 -35.621 1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -50.881 -36.380 2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.945 -37.372 0.765 1.00 0.00 H new ATOM 968 N ARG A 65 -51.261 -34.266 -0.020 1.00 0.00 N ATOM 969 CA ARG A 65 -50.641 -33.150 -0.794 1.00 0.00 C ATOM 970 C ARG A 65 -50.274 -32.018 0.166 1.00 0.00 C ATOM 971 O ARG A 65 -51.109 -31.223 0.548 1.00 0.00 O ATOM 972 CB ARG A 65 -51.646 -32.637 -1.828 1.00 0.00 C ATOM 973 CG ARG A 65 -50.926 -31.759 -2.855 1.00 0.00 C ATOM 974 CD ARG A 65 -51.933 -31.266 -3.896 1.00 0.00 C ATOM 975 NE ARG A 65 -52.507 -32.433 -4.623 1.00 0.00 N ATOM 976 CZ ARG A 65 -53.589 -32.288 -5.338 1.00 0.00 C ATOM 977 NH1 ARG A 65 -54.170 -31.121 -5.414 1.00 0.00 N ATOM 978 NH2 ARG A 65 -54.092 -33.310 -5.977 1.00 0.00 N ATOM 0 H ARG A 65 -52.259 -34.163 0.162 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.744 -33.504 -1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -52.129 -33.477 -2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -52.432 -32.066 -1.334 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -50.455 -30.911 -2.358 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -50.132 -32.325 -3.341 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -52.728 -30.700 -3.410 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -51.445 -30.591 -4.599 1.00 0.00 H new ATOM 0 HE ARG A 65 -52.054 -33.345 -4.562 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -53.778 -30.323 -4.914 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -55.016 -31.008 -5.973 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -53.639 -34.222 -5.917 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -54.938 -33.196 -6.536 1.00 0.00 H new ATOM 992 N THR A 66 -49.026 -31.941 0.560 1.00 0.00 N ATOM 993 CA THR A 66 -48.576 -30.866 1.499 1.00 0.00 C ATOM 994 C THR A 66 -47.393 -30.128 0.866 1.00 0.00 C ATOM 995 O THR A 66 -46.247 -30.435 1.125 1.00 0.00 O ATOM 996 CB THR A 66 -48.141 -31.506 2.820 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.006 -32.330 2.594 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.288 -32.354 3.378 1.00 0.00 C ATOM 0 H THR A 66 -48.291 -32.585 0.267 1.00 0.00 H new ATOM 0 HA THR A 66 -49.387 -30.164 1.690 1.00 0.00 H new ATOM 0 HB THR A 66 -47.886 -30.726 3.537 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.269 -31.784 2.248 1.00 0.00 H new ATOM 0 HG21 THR A 66 -48.979 -32.810 4.319 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.158 -31.721 3.550 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.544 -33.136 2.663 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.666 -29.176 0.011 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.560 -28.436 -0.676 1.00 0.00 C ATOM 1008 C GLU A 67 -46.219 -27.140 0.068 1.00 0.00 C ATOM 1009 O GLU A 67 -47.076 -26.335 0.373 1.00 0.00 O ATOM 1010 CB GLU A 67 -46.999 -28.094 -2.102 1.00 0.00 C ATOM 1011 CG GLU A 67 -47.171 -29.386 -2.906 1.00 0.00 C ATOM 1012 CD GLU A 67 -47.412 -29.044 -4.378 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -46.460 -28.667 -5.041 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -48.544 -29.166 -4.816 1.00 0.00 O ATOM 0 H GLU A 67 -48.608 -28.877 -0.243 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.674 -29.070 -0.690 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.936 -27.538 -2.082 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -46.258 -27.452 -2.578 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -46.282 -30.009 -2.807 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -48.009 -29.962 -2.514 1.00 0.00 H new ATOM 1021 N THR A 68 -44.956 -26.935 0.341 1.00 0.00 N ATOM 1022 CA THR A 68 -44.500 -25.700 1.042 1.00 0.00 C ATOM 1023 C THR A 68 -43.762 -24.825 0.038 1.00 0.00 C ATOM 1024 O THR A 68 -42.687 -25.161 -0.417 1.00 0.00 O ATOM 1025 CB THR A 68 -43.551 -26.099 2.176 1.00 0.00 C ATOM 1026 OG1 THR A 68 -42.707 -27.152 1.732 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.363 -26.572 3.384 1.00 0.00 C ATOM 0 H THR A 68 -44.208 -27.586 0.102 1.00 0.00 H new ATOM 0 HA THR A 68 -45.348 -25.154 1.455 1.00 0.00 H new ATOM 0 HB THR A 68 -42.946 -25.239 2.463 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.303 -26.907 0.873 1.00 0.00 H new ATOM 0 HG21 THR A 68 -43.685 -26.855 4.189 1.00 0.00 H new ATOM 0 HG22 THR A 68 -45.013 -25.766 3.724 1.00 0.00 H new ATOM 0 HG23 THR A 68 -44.969 -27.432 3.101 1.00 0.00 H new ATOM 1035 N THR A 69 -44.325 -23.691 -0.296 1.00 0.00 N ATOM 1036 CA THR A 69 -43.660 -22.770 -1.255 1.00 0.00 C ATOM 1037 C THR A 69 -43.124 -21.593 -0.454 1.00 0.00 C ATOM 1038 O THR A 69 -43.045 -20.481 -0.938 1.00 0.00 O ATOM 1039 CB THR A 69 -44.677 -22.281 -2.295 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.508 -23.364 -2.685 1.00 0.00 O ATOM 1041 CG2 THR A 69 -43.945 -21.732 -3.523 1.00 0.00 C ATOM 0 H THR A 69 -45.224 -23.365 0.060 1.00 0.00 H new ATOM 0 HA THR A 69 -42.851 -23.275 -1.782 1.00 0.00 H new ATOM 0 HB THR A 69 -45.285 -21.489 -1.858 1.00 0.00 H new ATOM 0 HG1 THR A 69 -46.374 -23.292 -2.231 1.00 0.00 H new ATOM 0 HG21 THR A 69 -44.673 -21.387 -4.257 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.308 -20.899 -3.225 1.00 0.00 H new ATOM 0 HG23 THR A 69 -43.332 -22.519 -3.963 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.753 -21.831 0.777 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.211 -20.721 1.617 1.00 0.00 C ATOM 1051 C LYS A 70 -40.902 -20.216 1.008 1.00 0.00 C ATOM 1052 O LYS A 70 -39.833 -20.431 1.548 1.00 0.00 O ATOM 1053 CB LYS A 70 -41.949 -21.214 3.047 1.00 0.00 C ATOM 1054 CG LYS A 70 -43.113 -22.092 3.514 1.00 0.00 C ATOM 1055 CD LYS A 70 -42.873 -22.534 4.960 1.00 0.00 C ATOM 1056 CE LYS A 70 -44.173 -23.083 5.552 1.00 0.00 C ATOM 1057 NZ LYS A 70 -45.089 -21.953 5.876 1.00 0.00 N ATOM 0 H LYS A 70 -42.801 -22.741 1.236 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.942 -19.913 1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.018 -21.780 3.082 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -41.830 -20.364 3.719 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -44.050 -21.540 3.442 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -43.207 -22.964 2.867 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -42.096 -23.297 4.993 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -42.518 -21.692 5.554 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -44.650 -23.760 4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -43.960 -23.661 6.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -46.020 -22.328 6.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -44.693 -21.400 6.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -45.194 -21.341 5.042 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.973 -19.547 -0.111 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.731 -19.028 -0.753 1.00 0.00 C ATOM 1073 C GLU A 71 -39.434 -17.626 -0.218 1.00 0.00 C ATOM 1074 O GLU A 71 -40.329 -16.826 -0.030 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.930 -18.962 -2.268 1.00 0.00 C ATOM 1076 CG GLU A 71 -40.202 -20.367 -2.810 1.00 0.00 C ATOM 1077 CD GLU A 71 -40.526 -20.286 -4.302 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -41.508 -19.646 -4.642 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -39.787 -20.865 -5.081 1.00 0.00 O ATOM 0 H GLU A 71 -41.838 -19.337 -0.609 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.897 -19.692 -0.525 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.763 -18.301 -2.507 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -39.043 -18.543 -2.744 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -39.332 -21.004 -2.650 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -41.033 -20.821 -2.271 1.00 0.00 H new ATOM 1086 N VAL A 72 -38.182 -17.324 0.026 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.805 -15.975 0.547 1.00 0.00 C ATOM 1088 C VAL A 72 -36.720 -15.396 -0.356 1.00 0.00 C ATOM 1089 O VAL A 72 -35.789 -16.083 -0.729 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.257 -16.117 1.969 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -38.305 -16.788 2.859 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -35.990 -16.976 1.942 1.00 0.00 C ATOM 0 H VAL A 72 -37.398 -17.962 -0.115 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.675 -15.319 0.559 1.00 0.00 H new ATOM 0 HB VAL A 72 -37.022 -15.130 2.366 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -37.913 -16.888 3.871 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -39.209 -16.179 2.879 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -38.541 -17.775 2.462 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -35.598 -17.078 2.954 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -36.228 -17.962 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -35.241 -16.500 1.309 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.824 -14.138 -0.705 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.785 -13.508 -1.582 1.00 0.00 C ATOM 1104 C VAL A 73 -35.292 -12.224 -0.928 1.00 0.00 C ATOM 1105 O VAL A 73 -36.029 -11.278 -0.720 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.363 -13.171 -2.952 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -35.225 -12.759 -3.890 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -37.091 -14.391 -3.537 1.00 0.00 C ATOM 0 H VAL A 73 -37.583 -13.518 -0.421 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.964 -14.214 -1.709 1.00 0.00 H new ATOM 0 HB VAL A 73 -37.075 -12.352 -2.848 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.632 -12.517 -4.872 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.716 -11.885 -3.483 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.516 -13.581 -3.984 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.499 -14.137 -4.515 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -36.389 -15.218 -3.640 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.902 -14.685 -2.871 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.041 -12.205 -0.609 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.427 -11.008 0.040 1.00 0.00 C ATOM 1120 C LYS A 74 -32.804 -10.109 -1.029 1.00 0.00 C ATOM 1121 O LYS A 74 -32.288 -9.048 -0.738 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.341 -11.464 1.014 1.00 0.00 C ATOM 1123 CG LYS A 74 -32.938 -12.454 2.015 1.00 0.00 C ATOM 1124 CD LYS A 74 -31.850 -12.921 2.983 1.00 0.00 C ATOM 1125 CE LYS A 74 -32.418 -14.003 3.903 1.00 0.00 C ATOM 1126 NZ LYS A 74 -31.336 -14.522 4.786 1.00 0.00 N ATOM 0 H LYS A 74 -33.397 -12.979 -0.770 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.194 -10.452 0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.521 -11.931 0.469 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.925 -10.605 1.540 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -33.752 -11.983 2.566 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -33.362 -13.309 1.488 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -30.997 -13.311 2.428 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -31.488 -12.080 3.574 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -33.229 -13.594 4.506 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -32.839 -14.815 3.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -31.722 -15.258 5.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -30.576 -14.927 4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -30.954 -13.744 5.361 1.00 0.00 H new