USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=10 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= -0.0112 USER MOD Single : A 51 CYS SG : rot 180:sc= -0.867! USER MOD Single : A 52 SER OG : rot 60:sc= -0.277! USER MOD Single : A 53 LYS NZ :NH3+ -145:sc= -0.256 (180deg=-1.43!) USER MOD Single : A 56 THR OG1 : rot 36:sc= 0.957 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 30:sc= 0.478 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= 0.207 K(o=0.21,f=-5.1!) USER MOD Single : A 66 THR OG1 : rot -12:sc= 0.897 USER MOD Single : A 68 THR OG1 : rot 43:sc= 0.203 USER MOD Single : A 69 THR OG1 : rot -48:sc= -5.07! USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -43.971 -9.894 2.269 1.00 0.00 N ATOM 733 CA ARG A 49 -43.442 -8.743 3.062 1.00 0.00 C ATOM 734 C ARG A 49 -42.817 -7.714 2.118 1.00 0.00 C ATOM 735 O ARG A 49 -41.981 -8.038 1.297 1.00 0.00 O ATOM 736 CB ARG A 49 -42.376 -9.246 4.039 1.00 0.00 C ATOM 737 CG ARG A 49 -41.902 -8.086 4.926 1.00 0.00 C ATOM 738 CD ARG A 49 -40.889 -8.590 5.980 1.00 0.00 C ATOM 739 NE ARG A 49 -41.209 -8.000 7.321 1.00 0.00 N ATOM 740 CZ ARG A 49 -41.457 -6.723 7.460 1.00 0.00 C ATOM 741 NH1 ARG A 49 -41.323 -5.909 6.452 1.00 0.00 N ATOM 742 NH2 ARG A 49 -41.810 -6.256 8.627 1.00 0.00 N ATOM 0 HA ARG A 49 -44.258 -8.280 3.616 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -42.783 -10.047 4.657 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -41.533 -9.665 3.489 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -41.441 -7.314 4.310 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -42.757 -7.628 5.424 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -40.920 -9.678 6.035 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -39.877 -8.315 5.684 1.00 0.00 H new ATOM 0 HE ARG A 49 -41.234 -8.606 8.141 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -41.022 -6.266 5.545 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -41.519 -4.915 6.570 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -41.891 -6.886 9.425 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -42.004 -5.261 8.741 1.00 0.00 H new ATOM 756 N SER A 50 -43.221 -6.477 2.224 1.00 0.00 N ATOM 757 CA SER A 50 -42.655 -5.425 1.331 1.00 0.00 C ATOM 758 C SER A 50 -41.141 -5.337 1.536 1.00 0.00 C ATOM 759 O SER A 50 -40.492 -6.307 1.873 1.00 0.00 O ATOM 760 CB SER A 50 -43.293 -4.077 1.667 1.00 0.00 C ATOM 761 OG SER A 50 -42.895 -3.682 2.974 1.00 0.00 O ATOM 0 H SER A 50 -43.919 -6.149 2.891 1.00 0.00 H new ATOM 0 HA SER A 50 -42.865 -5.680 0.292 1.00 0.00 H new ATOM 0 HB2 SER A 50 -42.988 -3.326 0.939 1.00 0.00 H new ATOM 0 HB3 SER A 50 -44.379 -4.152 1.612 1.00 0.00 H new ATOM 0 HG SER A 50 -43.301 -2.817 3.192 1.00 0.00 H new ATOM 767 N CYS A 51 -40.569 -4.180 1.334 1.00 0.00 N ATOM 768 CA CYS A 51 -39.098 -4.034 1.516 1.00 0.00 C ATOM 769 C CYS A 51 -38.383 -5.134 0.728 1.00 0.00 C ATOM 770 O CYS A 51 -38.225 -5.045 -0.473 1.00 0.00 O ATOM 771 CB CYS A 51 -38.754 -4.162 3.003 1.00 0.00 C ATOM 772 SG CYS A 51 -36.964 -4.342 3.199 1.00 0.00 S ATOM 0 H CYS A 51 -41.058 -3.331 1.051 1.00 0.00 H new ATOM 0 HA CYS A 51 -38.777 -3.057 1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -39.103 -3.282 3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -39.265 -5.024 3.432 1.00 0.00 H new ATOM 0 HG CYS A 51 -36.674 -4.448 4.462 1.00 0.00 H new ATOM 777 N SER A 52 -37.956 -6.173 1.391 1.00 0.00 N ATOM 778 CA SER A 52 -37.259 -7.278 0.674 1.00 0.00 C ATOM 779 C SER A 52 -38.282 -8.052 -0.162 1.00 0.00 C ATOM 780 O SER A 52 -39.386 -7.595 -0.376 1.00 0.00 O ATOM 781 CB SER A 52 -36.610 -8.217 1.693 1.00 0.00 C ATOM 782 OG SER A 52 -36.174 -9.398 1.033 1.00 0.00 O ATOM 0 H SER A 52 -38.059 -6.305 2.397 1.00 0.00 H new ATOM 0 HA SER A 52 -36.487 -6.868 0.022 1.00 0.00 H new ATOM 0 HB2 SER A 52 -35.766 -7.723 2.174 1.00 0.00 H new ATOM 0 HB3 SER A 52 -37.322 -8.468 2.479 1.00 0.00 H new ATOM 0 HG SER A 52 -35.522 -9.164 0.340 1.00 0.00 H new ATOM 788 N LYS A 53 -37.925 -9.227 -0.629 1.00 0.00 N ATOM 789 CA LYS A 53 -38.873 -10.047 -1.450 1.00 0.00 C ATOM 790 C LYS A 53 -39.093 -11.387 -0.746 1.00 0.00 C ATOM 791 O LYS A 53 -38.231 -12.242 -0.741 1.00 0.00 O ATOM 792 CB LYS A 53 -38.263 -10.279 -2.838 1.00 0.00 C ATOM 793 CG LYS A 53 -39.197 -11.142 -3.704 1.00 0.00 C ATOM 794 CD LYS A 53 -40.537 -10.419 -3.926 1.00 0.00 C ATOM 795 CE LYS A 53 -41.209 -10.949 -5.197 1.00 0.00 C ATOM 796 NZ LYS A 53 -40.314 -10.717 -6.366 1.00 0.00 N ATOM 0 H LYS A 53 -37.012 -9.655 -0.475 1.00 0.00 H new ATOM 0 HA LYS A 53 -39.827 -9.531 -1.561 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -38.086 -9.321 -3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -37.295 -10.770 -2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -38.725 -11.350 -4.664 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -39.370 -12.103 -3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -41.190 -10.573 -3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -40.371 -9.345 -4.012 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -41.420 -12.013 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -42.165 -10.448 -5.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -40.888 -10.499 -7.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -39.679 -9.918 -6.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -39.749 -11.571 -6.545 1.00 0.00 H new ATOM 810 N VAL A 54 -40.242 -11.570 -0.146 1.00 0.00 N ATOM 811 CA VAL A 54 -40.537 -12.850 0.574 1.00 0.00 C ATOM 812 C VAL A 54 -41.844 -13.443 0.048 1.00 0.00 C ATOM 813 O VAL A 54 -42.897 -12.851 0.171 1.00 0.00 O ATOM 814 CB VAL A 54 -40.680 -12.564 2.070 1.00 0.00 C ATOM 815 CG1 VAL A 54 -40.666 -13.882 2.847 1.00 0.00 C ATOM 816 CG2 VAL A 54 -39.516 -11.685 2.534 1.00 0.00 C ATOM 0 H VAL A 54 -40.995 -10.883 -0.123 1.00 0.00 H new ATOM 0 HA VAL A 54 -39.724 -13.557 0.408 1.00 0.00 H new ATOM 0 HB VAL A 54 -41.622 -12.047 2.252 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -40.768 -13.677 3.913 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.495 -14.508 2.517 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -39.725 -14.401 2.666 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -39.617 -11.481 3.600 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -38.574 -12.202 2.351 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.527 -10.745 1.982 1.00 0.00 H new ATOM 826 N ILE A 55 -41.778 -14.618 -0.530 1.00 0.00 N ATOM 827 CA ILE A 55 -43.007 -15.284 -1.066 1.00 0.00 C ATOM 828 C ILE A 55 -43.160 -16.653 -0.403 1.00 0.00 C ATOM 829 O ILE A 55 -42.301 -17.509 -0.510 1.00 0.00 O ATOM 830 CB ILE A 55 -42.886 -15.457 -2.583 1.00 0.00 C ATOM 831 CG1 ILE A 55 -44.112 -16.219 -3.100 1.00 0.00 C ATOM 832 CG2 ILE A 55 -41.611 -16.239 -2.929 1.00 0.00 C ATOM 833 CD1 ILE A 55 -44.205 -16.068 -4.618 1.00 0.00 C ATOM 0 H ILE A 55 -40.916 -15.149 -0.655 1.00 0.00 H new ATOM 0 HA ILE A 55 -43.880 -14.669 -0.849 1.00 0.00 H new ATOM 0 HB ILE A 55 -42.833 -14.475 -3.053 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -44.037 -17.273 -2.833 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -45.017 -15.834 -2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -41.537 -16.355 -4.010 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -40.740 -15.696 -2.562 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -41.649 -17.222 -2.461 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -45.077 -16.610 -4.985 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -44.300 -15.013 -4.874 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -43.305 -16.474 -5.080 1.00 0.00 H new ATOM 845 N THR A 56 -44.249 -16.860 0.290 1.00 0.00 N ATOM 846 CA THR A 56 -44.484 -18.162 0.978 1.00 0.00 C ATOM 847 C THR A 56 -45.889 -18.652 0.654 1.00 0.00 C ATOM 848 O THR A 56 -46.868 -18.065 1.068 1.00 0.00 O ATOM 849 CB THR A 56 -44.351 -17.965 2.491 1.00 0.00 C ATOM 850 OG1 THR A 56 -45.298 -16.998 2.923 1.00 0.00 O ATOM 851 CG2 THR A 56 -42.938 -17.482 2.829 1.00 0.00 C ATOM 0 H THR A 56 -44.994 -16.173 0.409 1.00 0.00 H new ATOM 0 HA THR A 56 -43.752 -18.896 0.639 1.00 0.00 H new ATOM 0 HB THR A 56 -44.536 -18.913 2.997 1.00 0.00 H new ATOM 0 HG1 THR A 56 -46.121 -17.089 2.399 1.00 0.00 H new ATOM 0 HG21 THR A 56 -42.849 -17.343 3.906 1.00 0.00 H new ATOM 0 HG22 THR A 56 -42.211 -18.223 2.497 1.00 0.00 H new ATOM 0 HG23 THR A 56 -42.747 -16.535 2.324 1.00 0.00 H new ATOM 859 N LYS A 57 -45.992 -19.740 -0.066 1.00 0.00 N ATOM 860 CA LYS A 57 -47.353 -20.306 -0.407 1.00 0.00 C ATOM 861 C LYS A 57 -47.437 -21.740 0.120 1.00 0.00 C ATOM 862 O LYS A 57 -46.747 -22.625 -0.346 1.00 0.00 O ATOM 863 CB LYS A 57 -47.599 -20.273 -1.938 1.00 0.00 C ATOM 864 CG LYS A 57 -46.774 -19.142 -2.567 1.00 0.00 C ATOM 865 CD LYS A 57 -47.072 -19.041 -4.074 1.00 0.00 C ATOM 866 CE LYS A 57 -48.336 -18.203 -4.314 1.00 0.00 C ATOM 867 NZ LYS A 57 -48.515 -17.985 -5.778 1.00 0.00 N ATOM 0 H LYS A 57 -45.201 -20.267 -0.436 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.125 -19.696 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.322 -21.229 -2.382 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.659 -20.121 -2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.008 -18.196 -2.078 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -45.711 -19.327 -2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -46.225 -18.589 -4.589 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -47.204 -20.039 -4.493 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -49.207 -18.712 -3.902 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -48.254 -17.245 -3.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -49.371 -17.417 -5.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -47.688 -17.482 -6.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -48.611 -18.903 -6.256 1.00 0.00 H new ATOM 881 N THR A 58 -48.275 -21.968 1.099 1.00 0.00 N ATOM 882 CA THR A 58 -48.419 -23.337 1.688 1.00 0.00 C ATOM 883 C THR A 58 -49.854 -23.828 1.500 1.00 0.00 C ATOM 884 O THR A 58 -50.802 -23.155 1.851 1.00 0.00 O ATOM 885 CB THR A 58 -48.100 -23.275 3.184 1.00 0.00 C ATOM 886 OG1 THR A 58 -49.015 -22.399 3.825 1.00 0.00 O ATOM 887 CG2 THR A 58 -46.673 -22.762 3.383 1.00 0.00 C ATOM 0 H THR A 58 -48.873 -21.257 1.521 1.00 0.00 H new ATOM 0 HA THR A 58 -47.733 -24.022 1.190 1.00 0.00 H new ATOM 0 HB THR A 58 -48.188 -24.272 3.616 1.00 0.00 H new ATOM 0 HG1 THR A 58 -49.868 -22.406 3.342 1.00 0.00 H new ATOM 0 HG21 THR A 58 -46.447 -22.718 4.448 1.00 0.00 H new ATOM 0 HG22 THR A 58 -45.972 -23.436 2.891 1.00 0.00 H new ATOM 0 HG23 THR A 58 -46.581 -21.765 2.952 1.00 0.00 H new ATOM 895 N VAL A 59 -50.013 -25.011 0.964 1.00 0.00 N ATOM 896 CA VAL A 59 -51.383 -25.588 0.761 1.00 0.00 C ATOM 897 C VAL A 59 -51.390 -27.018 1.297 1.00 0.00 C ATOM 898 O VAL A 59 -50.567 -27.820 0.921 1.00 0.00 O ATOM 899 CB VAL A 59 -51.762 -25.571 -0.735 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.356 -24.232 -1.356 1.00 0.00 C ATOM 901 CG2 VAL A 59 -51.068 -26.714 -1.496 1.00 0.00 C ATOM 0 H VAL A 59 -49.247 -25.610 0.654 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.119 -24.988 1.297 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.841 -25.706 -0.812 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.625 -24.224 -2.412 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -51.874 -23.421 -0.843 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.279 -24.096 -1.255 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.354 -26.677 -2.547 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.987 -26.605 -1.410 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.371 -27.671 -1.071 1.00 0.00 H new ATOM 911 N THR A 60 -52.308 -27.334 2.176 1.00 0.00 N ATOM 912 CA THR A 60 -52.381 -28.717 2.756 1.00 0.00 C ATOM 913 C THR A 60 -53.633 -29.428 2.235 1.00 0.00 C ATOM 914 O THR A 60 -54.709 -28.862 2.236 1.00 0.00 O ATOM 915 CB THR A 60 -52.461 -28.613 4.281 1.00 0.00 C ATOM 916 OG1 THR A 60 -52.986 -29.824 4.810 1.00 0.00 O ATOM 917 CG2 THR A 60 -53.373 -27.447 4.666 1.00 0.00 C ATOM 0 H THR A 60 -53.018 -26.689 2.522 1.00 0.00 H new ATOM 0 HA THR A 60 -51.496 -29.283 2.465 1.00 0.00 H new ATOM 0 HB THR A 60 -51.464 -28.441 4.688 1.00 0.00 H new ATOM 0 HG1 THR A 60 -53.036 -29.760 5.787 1.00 0.00 H new ATOM 0 HG21 THR A 60 -53.430 -27.373 5.752 1.00 0.00 H new ATOM 0 HG22 THR A 60 -52.969 -26.520 4.260 1.00 0.00 H new ATOM 0 HG23 THR A 60 -54.371 -27.616 4.261 1.00 0.00 H new ATOM 925 N ASN A 61 -53.514 -30.670 1.802 1.00 0.00 N ATOM 926 CA ASN A 61 -54.728 -31.423 1.289 1.00 0.00 C ATOM 927 C ASN A 61 -54.894 -32.732 2.096 1.00 0.00 C ATOM 928 O ASN A 61 -53.987 -33.155 2.787 1.00 0.00 O ATOM 929 CB ASN A 61 -54.587 -31.755 -0.217 1.00 0.00 C ATOM 930 CG ASN A 61 -55.974 -32.014 -0.816 1.00 0.00 C ATOM 931 OD1 ASN A 61 -56.975 -31.888 -0.139 1.00 0.00 O ATOM 932 ND2 ASN A 61 -56.073 -32.375 -2.066 1.00 0.00 N ATOM 0 H ASN A 61 -52.640 -31.195 1.780 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.606 -30.790 1.415 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -54.103 -30.929 -0.738 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -53.953 -32.632 -0.349 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -56.991 -32.551 -2.475 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -55.233 -32.481 -2.634 1.00 0.00 H new ATOM 939 N ALA A 62 -56.059 -33.354 2.060 1.00 0.00 N ATOM 940 CA ALA A 62 -56.283 -34.591 2.871 1.00 0.00 C ATOM 941 C ALA A 62 -55.437 -35.778 2.385 1.00 0.00 C ATOM 942 O ALA A 62 -54.936 -36.543 3.184 1.00 0.00 O ATOM 943 CB ALA A 62 -57.762 -34.972 2.794 1.00 0.00 C ATOM 0 H ALA A 62 -56.859 -33.053 1.503 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.982 -34.371 3.895 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.937 -35.873 3.382 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -58.369 -34.157 3.189 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -58.036 -35.158 1.756 1.00 0.00 H new ATOM 949 N ASP A 63 -55.302 -35.982 1.102 1.00 0.00 N ATOM 950 CA ASP A 63 -54.526 -37.166 0.624 1.00 0.00 C ATOM 951 C ASP A 63 -53.048 -36.998 0.961 1.00 0.00 C ATOM 952 O ASP A 63 -52.213 -37.776 0.542 1.00 0.00 O ATOM 953 CB ASP A 63 -54.690 -37.297 -0.891 1.00 0.00 C ATOM 954 CG ASP A 63 -54.307 -35.976 -1.562 1.00 0.00 C ATOM 955 OD1 ASP A 63 -54.489 -34.943 -0.938 1.00 0.00 O ATOM 956 OD2 ASP A 63 -53.840 -36.019 -2.689 1.00 0.00 O ATOM 0 H ASP A 63 -55.690 -35.388 0.370 1.00 0.00 H new ATOM 0 HA ASP A 63 -54.902 -38.062 1.117 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -54.061 -38.104 -1.267 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -55.720 -37.556 -1.135 1.00 0.00 H new ATOM 961 N GLY A 64 -52.719 -36.001 1.725 1.00 0.00 N ATOM 962 CA GLY A 64 -51.290 -35.795 2.104 1.00 0.00 C ATOM 963 C GLY A 64 -50.577 -34.987 1.016 1.00 0.00 C ATOM 964 O GLY A 64 -49.374 -34.822 1.050 1.00 0.00 O ATOM 0 H GLY A 64 -53.373 -35.317 2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -51.229 -35.271 3.058 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.797 -36.758 2.237 1.00 0.00 H new ATOM 968 N ARG A 65 -51.304 -34.453 0.063 1.00 0.00 N ATOM 969 CA ARG A 65 -50.645 -33.634 -0.990 1.00 0.00 C ATOM 970 C ARG A 65 -50.482 -32.223 -0.436 1.00 0.00 C ATOM 971 O ARG A 65 -51.424 -31.458 -0.396 1.00 0.00 O ATOM 972 CB ARG A 65 -51.517 -33.598 -2.248 1.00 0.00 C ATOM 973 CG ARG A 65 -50.750 -32.918 -3.383 1.00 0.00 C ATOM 974 CD ARG A 65 -51.590 -32.947 -4.660 1.00 0.00 C ATOM 975 NE ARG A 65 -51.730 -34.354 -5.130 1.00 0.00 N ATOM 976 CZ ARG A 65 -52.633 -34.658 -6.022 1.00 0.00 C ATOM 977 NH1 ARG A 65 -53.413 -33.729 -6.504 1.00 0.00 N ATOM 978 NH2 ARG A 65 -52.757 -35.891 -6.431 1.00 0.00 N ATOM 0 H ARG A 65 -52.315 -34.550 -0.027 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.678 -34.060 -1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -51.795 -34.611 -2.539 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -52.442 -33.059 -2.046 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -50.517 -31.888 -3.112 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -49.800 -33.426 -3.549 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -52.573 -32.516 -4.471 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -51.118 -32.339 -5.432 1.00 0.00 H new ATOM 0 HE ARG A 65 -51.120 -35.080 -4.754 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -53.317 -32.765 -6.184 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -54.119 -33.967 -7.201 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -52.148 -36.617 -6.054 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -53.463 -36.129 -7.128 1.00 0.00 H new ATOM 992 N THR A 66 -49.301 -31.880 0.022 1.00 0.00 N ATOM 993 CA THR A 66 -49.081 -30.527 0.609 1.00 0.00 C ATOM 994 C THR A 66 -47.826 -29.896 0.014 1.00 0.00 C ATOM 995 O THR A 66 -46.723 -30.360 0.228 1.00 0.00 O ATOM 996 CB THR A 66 -48.913 -30.664 2.121 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.584 -31.073 2.414 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.899 -31.706 2.653 1.00 0.00 C ATOM 0 H THR A 66 -48.479 -32.484 0.013 1.00 0.00 H new ATOM 0 HA THR A 66 -49.937 -29.891 0.384 1.00 0.00 H new ATOM 0 HB THR A 66 -49.111 -29.704 2.597 1.00 0.00 H new ATOM 0 HG1 THR A 66 -47.139 -31.356 1.588 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.779 -31.803 3.732 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.918 -31.391 2.429 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.704 -32.667 2.178 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.987 -28.841 -0.740 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.804 -28.177 -1.364 1.00 0.00 C ATOM 1008 C GLU A 67 -46.329 -27.022 -0.476 1.00 0.00 C ATOM 1009 O GLU A 67 -47.061 -26.092 -0.202 1.00 0.00 O ATOM 1010 CB GLU A 67 -47.198 -27.628 -2.737 1.00 0.00 C ATOM 1011 CG GLU A 67 -47.831 -28.743 -3.571 1.00 0.00 C ATOM 1012 CD GLU A 67 -48.195 -28.203 -4.955 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -49.219 -27.549 -5.063 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -47.443 -28.452 -5.883 1.00 0.00 O ATOM 0 H GLU A 67 -48.887 -28.410 -0.951 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.999 -28.904 -1.473 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.900 -26.802 -2.622 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -46.320 -27.232 -3.247 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -47.138 -29.579 -3.666 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -48.722 -29.124 -3.072 1.00 0.00 H new ATOM 1021 N THR A 68 -45.102 -27.079 -0.026 1.00 0.00 N ATOM 1022 CA THR A 68 -44.555 -25.996 0.844 1.00 0.00 C ATOM 1023 C THR A 68 -43.672 -25.078 0.008 1.00 0.00 C ATOM 1024 O THR A 68 -42.593 -25.450 -0.410 1.00 0.00 O ATOM 1025 CB THR A 68 -43.721 -26.645 1.953 1.00 0.00 C ATOM 1026 OG1 THR A 68 -42.944 -27.698 1.402 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.648 -27.205 3.034 1.00 0.00 C ATOM 0 H THR A 68 -44.450 -27.837 -0.226 1.00 0.00 H new ATOM 0 HA THR A 68 -45.365 -25.411 1.280 1.00 0.00 H new ATOM 0 HB THR A 68 -43.062 -25.898 2.396 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.563 -27.410 0.546 1.00 0.00 H new ATOM 0 HG21 THR A 68 -44.052 -27.666 3.821 1.00 0.00 H new ATOM 0 HG22 THR A 68 -45.244 -26.396 3.457 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.309 -27.952 2.595 1.00 0.00 H new ATOM 1035 N THR A 69 -44.117 -23.865 -0.219 1.00 0.00 N ATOM 1036 CA THR A 69 -43.313 -22.892 -1.007 1.00 0.00 C ATOM 1037 C THR A 69 -42.848 -21.800 -0.053 1.00 0.00 C ATOM 1038 O THR A 69 -42.654 -20.663 -0.432 1.00 0.00 O ATOM 1039 CB THR A 69 -44.174 -22.287 -2.115 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.131 -21.415 -1.543 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.891 -23.404 -2.876 1.00 0.00 C ATOM 0 H THR A 69 -45.013 -23.509 0.114 1.00 0.00 H new ATOM 0 HA THR A 69 -42.457 -23.384 -1.469 1.00 0.00 H new ATOM 0 HB THR A 69 -43.539 -21.730 -2.805 1.00 0.00 H new ATOM 0 HG1 THR A 69 -45.571 -21.861 -0.789 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.505 -22.970 -3.666 1.00 0.00 H new ATOM 0 HG22 THR A 69 -44.154 -24.075 -3.316 1.00 0.00 H new ATOM 0 HG23 THR A 69 -45.526 -23.963 -2.189 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.673 -22.151 1.196 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.206 -21.145 2.199 1.00 0.00 C ATOM 1051 C LYS A 70 -40.785 -20.712 1.832 1.00 0.00 C ATOM 1052 O LYS A 70 -39.838 -21.009 2.532 1.00 0.00 O ATOM 1053 CB LYS A 70 -42.203 -21.761 3.604 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.617 -23.175 3.545 1.00 0.00 C ATOM 1055 CD LYS A 70 -41.371 -23.711 4.968 1.00 0.00 C ATOM 1056 CE LYS A 70 -40.002 -23.247 5.482 1.00 0.00 C ATOM 1057 NZ LYS A 70 -39.734 -23.876 6.807 1.00 0.00 N ATOM 0 H LYS A 70 -42.833 -23.089 1.564 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.877 -20.286 2.193 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.616 -21.141 4.282 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -43.218 -21.794 4.000 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -42.300 -23.837 3.013 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.681 -23.165 2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -42.156 -23.360 5.637 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -41.417 -24.800 4.967 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -39.222 -23.522 4.772 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -39.983 -22.161 5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -38.806 -23.563 7.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -40.473 -23.593 7.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -39.735 -24.911 6.707 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.627 -20.023 0.727 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.264 -19.580 0.296 1.00 0.00 C ATOM 1073 C GLU A 71 -39.063 -18.101 0.635 1.00 0.00 C ATOM 1074 O GLU A 71 -40.010 -17.351 0.766 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.128 -19.771 -1.217 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.326 -21.248 -1.563 1.00 0.00 C ATOM 1077 CD GLU A 71 -38.145 -22.061 -1.031 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -37.024 -21.601 -1.171 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -38.383 -23.130 -0.491 1.00 0.00 O ATOM 0 H GLU A 71 -41.386 -19.748 0.104 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.513 -20.174 0.817 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -39.866 -19.162 -1.739 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.145 -19.437 -1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -40.257 -21.612 -1.128 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -39.409 -21.371 -2.643 1.00 0.00 H new ATOM 1086 N VAL A 72 -37.828 -17.676 0.764 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.530 -16.248 1.077 1.00 0.00 C ATOM 1088 C VAL A 72 -36.521 -15.745 0.053 1.00 0.00 C ATOM 1089 O VAL A 72 -35.507 -16.375 -0.179 1.00 0.00 O ATOM 1090 CB VAL A 72 -36.930 -16.145 2.483 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -35.672 -17.014 2.574 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -36.564 -14.687 2.773 1.00 0.00 C ATOM 0 H VAL A 72 -37.005 -18.270 0.664 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.441 -15.651 1.039 1.00 0.00 H new ATOM 0 HB VAL A 72 -37.661 -16.492 3.214 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -35.249 -16.938 3.576 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -35.931 -18.052 2.368 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -34.939 -16.671 1.843 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -36.137 -14.611 3.773 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -35.835 -14.342 2.040 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -37.459 -14.068 2.713 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.782 -14.622 -0.567 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.825 -14.082 -1.584 1.00 0.00 C ATOM 1104 C VAL A 73 -35.225 -12.781 -1.071 1.00 0.00 C ATOM 1105 O VAL A 73 -35.910 -11.887 -0.608 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.545 -13.812 -2.903 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -35.552 -13.222 -3.908 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -37.121 -15.120 -3.465 1.00 0.00 C ATOM 0 H VAL A 73 -37.616 -14.055 -0.414 1.00 0.00 H new ATOM 0 HA VAL A 73 -35.039 -14.818 -1.751 1.00 0.00 H new ATOM 0 HB VAL A 73 -37.360 -13.109 -2.730 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -36.062 -13.027 -4.852 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -35.148 -12.289 -3.515 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.739 -13.929 -4.074 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.633 -14.918 -4.406 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -36.312 -15.829 -3.637 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.828 -15.543 -2.751 1.00 0.00 H new ATOM 1118 N LYS A 74 -33.942 -12.676 -1.166 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.250 -11.442 -0.703 1.00 0.00 C ATOM 1120 C LYS A 74 -33.842 -10.234 -1.431 1.00 0.00 C ATOM 1121 O LYS A 74 -34.790 -10.355 -2.181 1.00 0.00 O ATOM 1122 CB LYS A 74 -31.752 -11.545 -1.013 1.00 0.00 C ATOM 1123 CG LYS A 74 -31.081 -12.560 -0.067 1.00 0.00 C ATOM 1124 CD LYS A 74 -30.670 -11.879 1.255 1.00 0.00 C ATOM 1125 CE LYS A 74 -29.283 -11.242 1.113 1.00 0.00 C ATOM 1126 NZ LYS A 74 -28.927 -10.543 2.380 1.00 0.00 N ATOM 0 H LYS A 74 -33.329 -13.396 -1.548 1.00 0.00 H new ATOM 0 HA LYS A 74 -33.386 -11.326 0.372 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.608 -11.852 -2.049 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.282 -10.568 -0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -31.766 -13.382 0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -30.203 -12.990 -0.549 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -31.402 -11.117 1.523 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -30.661 -12.611 2.062 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -28.541 -12.007 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -29.278 -10.537 0.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -27.986 -10.110 2.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -29.630 -9.803 2.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -28.916 -11.228 3.163 1.00 0.00 H new