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 USER MOD Single : A 51 CYS SG : rot 180:sc= -0.0219 USER MOD Single : A 52 SER OG : rot -4:sc= 1.12 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.421 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 17:sc= 0.216 USER MOD Single : A 60 THR OG1 : rot 20:sc= 0.0892! USER MOD Single : A 61 ASN : amide:sc= -6.67! C(o=-6.7!,f=-10!) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot -48:sc= -3.87! USER MOD Single : A 70 LYS NZ :NH3+ -166:sc= -0.513 (180deg=-0.922) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -43.926 -9.030 -2.076 1.00 0.00 N ATOM 733 CA ARG A 49 -43.609 -7.914 -1.126 1.00 0.00 C ATOM 734 C ARG A 49 -42.505 -7.032 -1.714 1.00 0.00 C ATOM 735 O ARG A 49 -41.603 -7.507 -2.375 1.00 0.00 O ATOM 736 CB ARG A 49 -43.129 -8.500 0.203 1.00 0.00 C ATOM 737 CG ARG A 49 -42.995 -7.380 1.236 1.00 0.00 C ATOM 738 CD ARG A 49 -42.709 -7.985 2.612 1.00 0.00 C ATOM 739 NE ARG A 49 -43.915 -8.716 3.093 1.00 0.00 N ATOM 740 CZ ARG A 49 -43.815 -9.550 4.092 1.00 0.00 C ATOM 741 NH1 ARG A 49 -42.661 -9.741 4.671 1.00 0.00 N ATOM 742 NH2 ARG A 49 -44.871 -10.192 4.513 1.00 0.00 N ATOM 0 HA ARG A 49 -44.505 -7.315 -0.964 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -43.834 -9.253 0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -42.170 -9.000 0.067 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -42.190 -6.702 0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -43.911 -6.791 1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -41.858 -8.664 2.553 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -42.441 -7.199 3.318 1.00 0.00 H new ATOM 0 HE ARG A 49 -44.817 -8.565 2.642 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -41.836 -9.238 4.343 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -42.584 -10.393 5.452 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -45.773 -10.042 4.061 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -44.794 -10.844 5.294 1.00 0.00 H new ATOM 756 N SER A 50 -42.565 -5.748 -1.474 1.00 0.00 N ATOM 757 CA SER A 50 -41.515 -4.837 -2.015 1.00 0.00 C ATOM 758 C SER A 50 -40.176 -5.157 -1.346 1.00 0.00 C ATOM 759 O SER A 50 -39.503 -6.101 -1.707 1.00 0.00 O ATOM 760 CB SER A 50 -41.899 -3.386 -1.723 1.00 0.00 C ATOM 761 OG SER A 50 -43.058 -3.047 -2.472 1.00 0.00 O ATOM 0 H SER A 50 -43.295 -5.292 -0.927 1.00 0.00 H new ATOM 0 HA SER A 50 -41.428 -4.977 -3.092 1.00 0.00 H new ATOM 0 HB2 SER A 50 -42.089 -3.256 -0.658 1.00 0.00 H new ATOM 0 HB3 SER A 50 -41.076 -2.720 -1.984 1.00 0.00 H new ATOM 0 HG SER A 50 -43.308 -2.118 -2.286 1.00 0.00 H new ATOM 767 N CYS A 51 -39.785 -4.384 -0.366 1.00 0.00 N ATOM 768 CA CYS A 51 -38.491 -4.659 0.326 1.00 0.00 C ATOM 769 C CYS A 51 -38.444 -6.136 0.715 1.00 0.00 C ATOM 770 O CYS A 51 -39.407 -6.685 1.211 1.00 0.00 O ATOM 771 CB CYS A 51 -38.388 -3.795 1.584 1.00 0.00 C ATOM 772 SG CYS A 51 -36.969 -4.333 2.571 1.00 0.00 S ATOM 0 H CYS A 51 -40.303 -3.578 -0.016 1.00 0.00 H new ATOM 0 HA CYS A 51 -37.659 -4.424 -0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -38.277 -2.746 1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -39.304 -3.876 2.170 1.00 0.00 H new ATOM 0 HG CYS A 51 -36.880 -3.598 3.639 1.00 0.00 H new ATOM 777 N SER A 52 -37.339 -6.794 0.485 1.00 0.00 N ATOM 778 CA SER A 52 -37.257 -8.242 0.832 1.00 0.00 C ATOM 779 C SER A 52 -38.471 -8.955 0.234 1.00 0.00 C ATOM 780 O SER A 52 -39.497 -9.094 0.869 1.00 0.00 O ATOM 781 CB SER A 52 -37.260 -8.406 2.352 1.00 0.00 C ATOM 782 OG SER A 52 -38.573 -8.179 2.848 1.00 0.00 O ATOM 0 H SER A 52 -36.495 -6.394 0.075 1.00 0.00 H new ATOM 0 HA SER A 52 -36.339 -8.671 0.432 1.00 0.00 H new ATOM 0 HB2 SER A 52 -36.926 -9.408 2.622 1.00 0.00 H new ATOM 0 HB3 SER A 52 -36.561 -7.704 2.806 1.00 0.00 H new ATOM 0 HG SER A 52 -39.159 -7.907 2.111 1.00 0.00 H new ATOM 788 N LYS A 53 -38.370 -9.390 -0.991 1.00 0.00 N ATOM 789 CA LYS A 53 -39.528 -10.070 -1.632 1.00 0.00 C ATOM 790 C LYS A 53 -39.666 -11.488 -1.081 1.00 0.00 C ATOM 791 O LYS A 53 -38.920 -12.376 -1.441 1.00 0.00 O ATOM 792 CB LYS A 53 -39.312 -10.131 -3.148 1.00 0.00 C ATOM 793 CG LYS A 53 -38.819 -8.774 -3.655 1.00 0.00 C ATOM 794 CD LYS A 53 -38.622 -8.839 -5.172 1.00 0.00 C ATOM 795 CE LYS A 53 -38.239 -7.455 -5.698 1.00 0.00 C ATOM 796 NZ LYS A 53 -38.042 -7.522 -7.174 1.00 0.00 N ATOM 0 H LYS A 53 -37.538 -9.304 -1.574 1.00 0.00 H new ATOM 0 HA LYS A 53 -40.437 -9.509 -1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -38.585 -10.906 -3.390 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -40.243 -10.400 -3.647 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -39.540 -7.996 -3.404 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -37.881 -8.510 -3.166 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -37.843 -9.561 -5.417 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -39.538 -9.182 -5.654 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -39.020 -6.734 -5.457 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -37.326 -7.110 -5.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -37.781 -6.581 -7.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -37.283 -8.198 -7.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -38.924 -7.833 -7.628 1.00 0.00 H new ATOM 810 N VAL A 54 -40.624 -11.707 -0.211 1.00 0.00 N ATOM 811 CA VAL A 54 -40.831 -13.070 0.371 1.00 0.00 C ATOM 812 C VAL A 54 -42.147 -13.654 -0.147 1.00 0.00 C ATOM 813 O VAL A 54 -43.220 -13.171 0.155 1.00 0.00 O ATOM 814 CB VAL A 54 -40.877 -12.972 1.904 1.00 0.00 C ATOM 815 CG1 VAL A 54 -42.008 -12.030 2.353 1.00 0.00 C ATOM 816 CG2 VAL A 54 -41.109 -14.369 2.498 1.00 0.00 C ATOM 0 H VAL A 54 -41.274 -10.995 0.122 1.00 0.00 H new ATOM 0 HA VAL A 54 -40.007 -13.720 0.075 1.00 0.00 H new ATOM 0 HB VAL A 54 -39.927 -12.571 2.258 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -42.024 -11.974 3.441 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.838 -11.035 1.941 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -42.964 -12.413 1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -41.142 -14.301 3.585 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -42.054 -14.768 2.131 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -40.296 -15.031 2.200 1.00 0.00 H new ATOM 826 N ILE A 55 -42.063 -14.706 -0.919 1.00 0.00 N ATOM 827 CA ILE A 55 -43.289 -15.367 -1.466 1.00 0.00 C ATOM 828 C ILE A 55 -43.470 -16.696 -0.730 1.00 0.00 C ATOM 829 O ILE A 55 -42.609 -17.554 -0.770 1.00 0.00 O ATOM 830 CB ILE A 55 -43.108 -15.622 -2.973 1.00 0.00 C ATOM 831 CG1 ILE A 55 -43.281 -14.306 -3.744 1.00 0.00 C ATOM 832 CG2 ILE A 55 -44.155 -16.628 -3.468 1.00 0.00 C ATOM 833 CD1 ILE A 55 -42.207 -13.291 -3.328 1.00 0.00 C ATOM 0 H ILE A 55 -41.185 -15.143 -1.199 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.164 -14.733 -1.324 1.00 0.00 H new ATOM 0 HB ILE A 55 -42.109 -16.024 -3.142 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -43.215 -14.495 -4.816 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -44.272 -13.894 -3.553 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -44.017 -16.801 -4.535 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -44.038 -17.569 -2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -45.154 -16.230 -3.291 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -42.346 -12.365 -3.885 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -42.292 -13.088 -2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -41.219 -13.698 -3.542 1.00 0.00 H new ATOM 845 N THR A 56 -44.576 -16.869 -0.054 1.00 0.00 N ATOM 846 CA THR A 56 -44.821 -18.140 0.698 1.00 0.00 C ATOM 847 C THR A 56 -46.198 -18.691 0.341 1.00 0.00 C ATOM 848 O THR A 56 -47.215 -18.115 0.673 1.00 0.00 O ATOM 849 CB THR A 56 -44.748 -17.849 2.207 1.00 0.00 C ATOM 850 OG1 THR A 56 -43.389 -17.673 2.583 1.00 0.00 O ATOM 851 CG2 THR A 56 -45.351 -19.009 3.016 1.00 0.00 C ATOM 0 H THR A 56 -45.326 -16.181 0.011 1.00 0.00 H new ATOM 0 HA THR A 56 -44.066 -18.879 0.431 1.00 0.00 H new ATOM 0 HB THR A 56 -45.318 -16.944 2.417 1.00 0.00 H new ATOM 0 HG1 THR A 56 -43.337 -17.486 3.543 1.00 0.00 H new ATOM 0 HG21 THR A 56 -45.289 -18.781 4.080 1.00 0.00 H new ATOM 0 HG22 THR A 56 -46.395 -19.145 2.735 1.00 0.00 H new ATOM 0 HG23 THR A 56 -44.797 -19.924 2.808 1.00 0.00 H new ATOM 859 N LYS A 57 -46.228 -19.829 -0.308 1.00 0.00 N ATOM 860 CA LYS A 57 -47.544 -20.474 -0.669 1.00 0.00 C ATOM 861 C LYS A 57 -47.577 -21.872 -0.046 1.00 0.00 C ATOM 862 O LYS A 57 -46.825 -22.746 -0.423 1.00 0.00 O ATOM 863 CB LYS A 57 -47.717 -20.559 -2.209 1.00 0.00 C ATOM 864 CG LYS A 57 -46.867 -19.475 -2.880 1.00 0.00 C ATOM 865 CD LYS A 57 -47.137 -19.475 -4.386 1.00 0.00 C ATOM 866 CE LYS A 57 -46.198 -18.482 -5.071 1.00 0.00 C ATOM 867 NZ LYS A 57 -46.416 -18.528 -6.545 1.00 0.00 N ATOM 0 H LYS A 57 -45.401 -20.345 -0.607 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.367 -19.872 -0.284 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.416 -21.544 -2.565 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.766 -20.430 -2.475 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.104 -18.499 -2.457 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -45.809 -19.657 -2.689 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -46.987 -20.475 -4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -48.175 -19.204 -4.580 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -46.381 -17.475 -4.697 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -45.161 -18.725 -4.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -45.777 -17.853 -7.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -46.221 -19.488 -6.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -47.402 -18.276 -6.758 1.00 0.00 H new ATOM 881 N THR A 58 -48.439 -22.081 0.918 1.00 0.00 N ATOM 882 CA THR A 58 -48.525 -23.415 1.593 1.00 0.00 C ATOM 883 C THR A 58 -49.917 -24.009 1.387 1.00 0.00 C ATOM 884 O THR A 58 -50.918 -23.344 1.557 1.00 0.00 O ATOM 885 CB THR A 58 -48.276 -23.234 3.093 1.00 0.00 C ATOM 886 OG1 THR A 58 -49.346 -22.493 3.661 1.00 0.00 O ATOM 887 CG2 THR A 58 -46.961 -22.482 3.308 1.00 0.00 C ATOM 0 H THR A 58 -49.092 -21.380 1.269 1.00 0.00 H new ATOM 0 HA THR A 58 -47.778 -24.085 1.167 1.00 0.00 H new ATOM 0 HB THR A 58 -48.214 -24.211 3.572 1.00 0.00 H new ATOM 0 HG1 THR A 58 -50.109 -22.496 3.046 1.00 0.00 H new ATOM 0 HG21 THR A 58 -46.785 -22.354 4.376 1.00 0.00 H new ATOM 0 HG22 THR A 58 -46.141 -23.051 2.871 1.00 0.00 H new ATOM 0 HG23 THR A 58 -47.019 -21.504 2.830 1.00 0.00 H new ATOM 895 N VAL A 59 -49.980 -25.272 1.045 1.00 0.00 N ATOM 896 CA VAL A 59 -51.305 -25.949 0.849 1.00 0.00 C ATOM 897 C VAL A 59 -51.291 -27.279 1.601 1.00 0.00 C ATOM 898 O VAL A 59 -50.485 -28.148 1.337 1.00 0.00 O ATOM 899 CB VAL A 59 -51.596 -26.190 -0.643 1.00 0.00 C ATOM 900 CG1 VAL A 59 -52.050 -24.880 -1.292 1.00 0.00 C ATOM 901 CG2 VAL A 59 -50.349 -26.702 -1.377 1.00 0.00 C ATOM 0 H VAL A 59 -49.167 -25.869 0.892 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.093 -25.304 1.237 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.379 -26.944 -0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -52.256 -25.050 -2.349 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -52.954 -24.524 -0.798 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -51.263 -24.132 -1.192 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -50.586 -26.863 -2.429 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.550 -25.966 -1.294 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -50.024 -27.642 -0.931 1.00 0.00 H new ATOM 911 N THR A 60 -52.184 -27.434 2.541 1.00 0.00 N ATOM 912 CA THR A 60 -52.266 -28.695 3.345 1.00 0.00 C ATOM 913 C THR A 60 -53.549 -29.440 2.978 1.00 0.00 C ATOM 914 O THR A 60 -54.602 -28.844 2.862 1.00 0.00 O ATOM 915 CB THR A 60 -52.298 -28.344 4.835 1.00 0.00 C ATOM 916 OG1 THR A 60 -53.519 -27.683 5.135 1.00 0.00 O ATOM 917 CG2 THR A 60 -51.122 -27.426 5.176 1.00 0.00 C ATOM 0 H THR A 60 -52.875 -26.727 2.793 1.00 0.00 H new ATOM 0 HA THR A 60 -51.400 -29.322 3.134 1.00 0.00 H new ATOM 0 HB THR A 60 -52.221 -29.258 5.424 1.00 0.00 H new ATOM 0 HG1 THR A 60 -54.177 -27.877 4.435 1.00 0.00 H new ATOM 0 HG21 THR A 60 -51.149 -27.179 6.237 1.00 0.00 H new ATOM 0 HG22 THR A 60 -50.185 -27.934 4.945 1.00 0.00 H new ATOM 0 HG23 THR A 60 -51.193 -26.511 4.589 1.00 0.00 H new ATOM 925 N ASN A 61 -53.493 -30.735 2.802 1.00 0.00 N ATOM 926 CA ASN A 61 -54.748 -31.476 2.457 1.00 0.00 C ATOM 927 C ASN A 61 -54.563 -32.990 2.748 1.00 0.00 C ATOM 928 O ASN A 61 -53.460 -33.496 2.725 1.00 0.00 O ATOM 929 CB ASN A 61 -55.096 -31.244 0.971 1.00 0.00 C ATOM 930 CG ASN A 61 -56.215 -32.198 0.543 1.00 0.00 C ATOM 931 OD1 ASN A 61 -57.007 -32.631 1.357 1.00 0.00 O ATOM 932 ND2 ASN A 61 -56.313 -32.544 -0.711 1.00 0.00 N ATOM 0 H ASN A 61 -52.651 -31.305 2.880 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.570 -31.105 3.069 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -55.409 -30.211 0.819 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -54.213 -31.404 0.352 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -57.054 -33.178 -1.009 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -55.648 -32.180 -1.394 1.00 0.00 H new ATOM 939 N ALA A 62 -55.634 -33.716 3.027 1.00 0.00 N ATOM 940 CA ALA A 62 -55.523 -35.179 3.323 1.00 0.00 C ATOM 941 C ALA A 62 -55.256 -35.969 2.037 1.00 0.00 C ATOM 942 O ALA A 62 -54.976 -37.151 2.071 1.00 0.00 O ATOM 943 CB ALA A 62 -56.830 -35.665 3.953 1.00 0.00 C ATOM 0 H ALA A 62 -56.584 -33.346 3.060 1.00 0.00 H new ATOM 0 HA ALA A 62 -54.693 -35.338 4.011 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -56.755 -36.730 4.171 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.014 -35.118 4.878 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.654 -35.494 3.260 1.00 0.00 H new ATOM 949 N ASP A 63 -55.344 -35.328 0.910 1.00 0.00 N ATOM 950 CA ASP A 63 -55.102 -36.040 -0.377 1.00 0.00 C ATOM 951 C ASP A 63 -53.608 -36.329 -0.538 1.00 0.00 C ATOM 952 O ASP A 63 -53.187 -36.932 -1.505 1.00 0.00 O ATOM 953 CB ASP A 63 -55.579 -35.171 -1.543 1.00 0.00 C ATOM 954 CG ASP A 63 -55.518 -35.979 -2.841 1.00 0.00 C ATOM 955 OD1 ASP A 63 -56.337 -36.867 -3.001 1.00 0.00 O ATOM 956 OD2 ASP A 63 -54.652 -35.694 -3.652 1.00 0.00 O ATOM 0 H ASP A 63 -55.574 -34.338 0.821 1.00 0.00 H new ATOM 0 HA ASP A 63 -55.653 -36.980 -0.373 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -56.598 -34.829 -1.363 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -54.955 -34.281 -1.626 1.00 0.00 H new ATOM 961 N GLY A 64 -52.794 -35.904 0.397 1.00 0.00 N ATOM 962 CA GLY A 64 -51.328 -36.157 0.283 1.00 0.00 C ATOM 963 C GLY A 64 -50.660 -34.928 -0.336 1.00 0.00 C ATOM 964 O GLY A 64 -49.494 -34.952 -0.675 1.00 0.00 O ATOM 0 H GLY A 64 -53.083 -35.394 1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -50.903 -36.362 1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -51.144 -37.037 -0.334 1.00 0.00 H new ATOM 968 N ARG A 65 -51.389 -33.839 -0.475 1.00 0.00 N ATOM 969 CA ARG A 65 -50.793 -32.601 -1.058 1.00 0.00 C ATOM 970 C ARG A 65 -50.427 -31.656 0.087 1.00 0.00 C ATOM 971 O ARG A 65 -51.217 -30.829 0.495 1.00 0.00 O ATOM 972 CB ARG A 65 -51.821 -31.925 -1.972 1.00 0.00 C ATOM 973 CG ARG A 65 -51.906 -32.686 -3.298 1.00 0.00 C ATOM 974 CD ARG A 65 -53.151 -32.236 -4.066 1.00 0.00 C ATOM 975 NE ARG A 65 -53.060 -30.776 -4.347 1.00 0.00 N ATOM 976 CZ ARG A 65 -53.844 -30.233 -5.239 1.00 0.00 C ATOM 977 NH1 ARG A 65 -54.702 -30.971 -5.889 1.00 0.00 N ATOM 978 NH2 ARG A 65 -53.767 -28.954 -5.483 1.00 0.00 N ATOM 0 H ARG A 65 -52.370 -33.761 -0.208 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.904 -32.847 -1.639 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -52.797 -31.907 -1.488 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -51.536 -30.889 -2.153 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -51.012 -32.501 -3.893 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -51.949 -33.759 -3.112 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -53.236 -32.792 -4.999 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -54.048 -32.450 -3.484 1.00 0.00 H new ATOM 0 HE ARG A 65 -52.385 -30.201 -3.843 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -54.760 -31.972 -5.700 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -55.315 -30.547 -6.586 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -53.094 -28.378 -4.977 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -54.379 -28.530 -6.180 1.00 0.00 H new ATOM 992 N THR A 66 -49.232 -31.778 0.605 1.00 0.00 N ATOM 993 CA THR A 66 -48.783 -30.900 1.731 1.00 0.00 C ATOM 994 C THR A 66 -47.476 -30.219 1.318 1.00 0.00 C ATOM 995 O THR A 66 -46.407 -30.576 1.771 1.00 0.00 O ATOM 996 CB THR A 66 -48.552 -31.767 2.970 1.00 0.00 C ATOM 997 OG1 THR A 66 -49.717 -32.547 3.225 1.00 0.00 O ATOM 998 CG2 THR A 66 -48.260 -30.871 4.174 1.00 0.00 C ATOM 0 H THR A 66 -48.538 -32.457 0.292 1.00 0.00 H new ATOM 0 HA THR A 66 -49.535 -30.144 1.957 1.00 0.00 H new ATOM 0 HB THR A 66 -47.703 -32.428 2.799 1.00 0.00 H new ATOM 0 HG1 THR A 66 -49.570 -33.105 4.018 1.00 0.00 H new ATOM 0 HG21 THR A 66 -48.096 -31.489 5.056 1.00 0.00 H new ATOM 0 HG22 THR A 66 -47.368 -30.276 3.977 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.108 -30.208 4.348 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.555 -29.266 0.420 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.317 -28.581 -0.079 1.00 0.00 C ATOM 1008 C GLU A 67 -46.114 -27.216 0.591 1.00 0.00 C ATOM 1009 O GLU A 67 -47.009 -26.396 0.650 1.00 0.00 O ATOM 1010 CB GLU A 67 -46.448 -28.380 -1.592 1.00 0.00 C ATOM 1011 CG GLU A 67 -46.616 -29.739 -2.274 1.00 0.00 C ATOM 1012 CD GLU A 67 -46.673 -29.547 -3.791 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -47.274 -28.577 -4.222 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -46.114 -30.372 -4.494 1.00 0.00 O ATOM 0 H GLU A 67 -48.426 -28.931 0.009 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.456 -29.205 0.162 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.304 -27.742 -1.812 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -45.565 -27.873 -1.980 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -45.786 -30.395 -2.011 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -47.528 -30.223 -1.924 1.00 0.00 H new ATOM 1021 N THR A 68 -44.917 -26.963 1.067 1.00 0.00 N ATOM 1022 CA THR A 68 -44.594 -25.649 1.708 1.00 0.00 C ATOM 1023 C THR A 68 -43.689 -24.871 0.762 1.00 0.00 C ATOM 1024 O THR A 68 -42.552 -25.234 0.538 1.00 0.00 O ATOM 1025 CB THR A 68 -43.875 -25.897 3.049 1.00 0.00 C ATOM 1026 OG1 THR A 68 -44.417 -27.059 3.658 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.068 -24.696 3.986 1.00 0.00 C ATOM 0 H THR A 68 -44.139 -27.622 1.037 1.00 0.00 H new ATOM 0 HA THR A 68 -45.504 -25.081 1.901 1.00 0.00 H new ATOM 0 HB THR A 68 -42.810 -26.033 2.864 1.00 0.00 H new ATOM 0 HG1 THR A 68 -43.963 -27.224 4.511 1.00 0.00 H new ATOM 0 HG21 THR A 68 -43.555 -24.884 4.929 1.00 0.00 H new ATOM 0 HG22 THR A 68 -43.655 -23.801 3.521 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.131 -24.549 4.174 1.00 0.00 H new ATOM 1035 N THR A 69 -44.184 -23.791 0.215 1.00 0.00 N ATOM 1036 CA THR A 69 -43.361 -22.966 -0.710 1.00 0.00 C ATOM 1037 C THR A 69 -42.918 -21.723 0.044 1.00 0.00 C ATOM 1038 O THR A 69 -42.856 -20.639 -0.504 1.00 0.00 O ATOM 1039 CB THR A 69 -44.190 -22.562 -1.931 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.139 -21.580 -1.550 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.912 -23.787 -2.493 1.00 0.00 C ATOM 0 H THR A 69 -45.131 -23.445 0.373 1.00 0.00 H new ATOM 0 HA THR A 69 -42.496 -23.534 -1.054 1.00 0.00 H new ATOM 0 HB THR A 69 -43.532 -22.153 -2.698 1.00 0.00 H new ATOM 0 HG1 THR A 69 -45.607 -21.874 -0.741 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.501 -23.495 -3.362 1.00 0.00 H new ATOM 0 HG22 THR A 69 -44.179 -24.538 -2.787 1.00 0.00 H new ATOM 0 HG23 THR A 69 -45.571 -24.202 -1.731 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.605 -21.874 1.304 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.142 -20.701 2.113 1.00 0.00 C ATOM 1051 C LYS A 70 -40.798 -20.203 1.568 1.00 0.00 C ATOM 1052 O LYS A 70 -39.798 -20.216 2.258 1.00 0.00 O ATOM 1053 CB LYS A 70 -41.964 -21.114 3.580 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.202 -22.442 3.656 1.00 0.00 C ATOM 1055 CD LYS A 70 -40.896 -22.774 5.118 1.00 0.00 C ATOM 1056 CE LYS A 70 -40.015 -24.024 5.183 1.00 0.00 C ATOM 1057 NZ LYS A 70 -40.591 -25.086 4.313 1.00 0.00 N ATOM 0 H LYS A 70 -42.649 -22.758 1.811 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.887 -19.908 2.047 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.420 -20.340 4.122 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -42.937 -21.215 4.060 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -41.795 -23.239 3.208 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.275 -22.375 3.086 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -40.390 -21.934 5.595 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -41.823 -22.941 5.666 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -39.002 -23.785 4.860 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -39.946 -24.380 6.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -40.141 -25.997 4.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -41.615 -25.155 4.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -40.420 -24.848 3.315 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.762 -19.767 0.337 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.478 -19.275 -0.244 1.00 0.00 C ATOM 1073 C GLU A 71 -39.237 -17.825 0.183 1.00 0.00 C ATOM 1074 O GLU A 71 -40.165 -17.058 0.352 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.549 -19.349 -1.770 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.770 -20.800 -2.202 1.00 0.00 C ATOM 1077 CD GLU A 71 -39.837 -20.873 -3.728 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -39.097 -20.146 -4.370 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -40.626 -21.656 -4.230 1.00 0.00 O ATOM 0 H GLU A 71 -41.565 -19.730 -0.291 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.659 -19.897 0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.361 -18.722 -2.138 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.627 -18.965 -2.206 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -38.959 -21.428 -1.832 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.694 -21.183 -1.768 1.00 0.00 H new ATOM 1086 N VAL A 72 -37.992 -17.443 0.353 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.663 -16.044 0.760 1.00 0.00 C ATOM 1088 C VAL A 72 -36.637 -15.486 -0.220 1.00 0.00 C ATOM 1089 O VAL A 72 -35.674 -16.147 -0.554 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.066 -16.050 2.171 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -38.051 -16.701 3.145 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -35.754 -16.842 2.163 1.00 0.00 C ATOM 0 H VAL A 72 -37.183 -18.051 0.225 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.563 -15.430 0.754 1.00 0.00 H new ATOM 0 HB VAL A 72 -36.873 -15.025 2.488 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -37.623 -16.704 4.148 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -38.984 -16.137 3.150 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -38.248 -17.726 2.832 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -35.327 -16.848 3.166 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -35.949 -17.866 1.845 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -35.052 -16.376 1.472 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.824 -14.273 -0.679 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.843 -13.667 -1.637 1.00 0.00 C ATOM 1104 C VAL A 73 -35.422 -12.297 -1.125 1.00 0.00 C ATOM 1105 O VAL A 73 -36.216 -11.385 -0.983 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.462 -13.512 -3.023 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -35.363 -13.145 -4.025 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -37.131 -14.826 -3.456 1.00 0.00 C ATOM 0 H VAL A 73 -37.613 -13.675 -0.433 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.978 -14.326 -1.711 1.00 0.00 H new ATOM 0 HB VAL A 73 -37.216 -12.726 -2.993 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.799 -13.033 -5.018 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.896 -12.207 -3.725 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.611 -13.934 -4.046 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.569 -14.702 -4.446 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -36.386 -15.621 -3.485 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.913 -15.088 -2.744 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.168 -12.166 -0.853 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.629 -10.874 -0.343 1.00 0.00 C ATOM 1120 C LYS A 74 -33.481 -9.888 -1.504 1.00 0.00 C ATOM 1121 O LYS A 74 -33.450 -10.271 -2.657 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.263 -11.110 0.306 1.00 0.00 C ATOM 1123 CG LYS A 74 -32.426 -12.024 1.523 1.00 0.00 C ATOM 1124 CD LYS A 74 -31.171 -11.949 2.396 1.00 0.00 C ATOM 1125 CE LYS A 74 -29.943 -12.337 1.569 1.00 0.00 C ATOM 1126 NZ LYS A 74 -28.806 -12.644 2.483 1.00 0.00 N ATOM 0 H LYS A 74 -33.475 -12.906 -0.961 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.315 -10.462 0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.580 -11.563 -0.413 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.823 -10.160 0.608 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -33.301 -11.725 2.100 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -32.594 -13.051 1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -31.051 -10.940 2.791 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -31.271 -12.617 3.252 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -30.169 -13.204 0.948 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -29.673 -11.524 0.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -27.971 -12.908 1.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -28.586 -11.805 3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -29.066 -13.433 3.108 1.00 0.00 H new