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= -0.186 USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= -0.458 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0.0863 K(o=0.086,f=-7.3!) USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.0407 USER MOD Single : A 68 THR OG1 : rot 41:sc= 0.757 USER MOD Single : A 69 THR OG1 : rot 79:sc= 0.376 USER MOD Single : A 70 LYS NZ :NH3+ -107:sc= -2.44! (180deg=-5.11!) USER MOD Single : A 74 LYS NZ :NH3+ -135:sc= -2 (180deg=-4.69!) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -44.226 -9.175 -1.328 1.00 0.00 N ATOM 733 CA ARG A 49 -44.621 -8.566 -0.023 1.00 0.00 C ATOM 734 C ARG A 49 -43.413 -7.871 0.613 1.00 0.00 C ATOM 735 O ARG A 49 -42.310 -8.378 0.593 1.00 0.00 O ATOM 736 CB ARG A 49 -45.122 -9.665 0.915 1.00 0.00 C ATOM 737 CG ARG A 49 -45.676 -9.033 2.193 1.00 0.00 C ATOM 738 CD ARG A 49 -46.230 -10.129 3.105 1.00 0.00 C ATOM 739 NE ARG A 49 -46.672 -9.527 4.394 1.00 0.00 N ATOM 740 CZ ARG A 49 -47.442 -10.205 5.200 1.00 0.00 C ATOM 741 NH1 ARG A 49 -47.824 -11.410 4.876 1.00 0.00 N ATOM 742 NH2 ARG A 49 -47.829 -9.679 6.329 1.00 0.00 N ATOM 0 HA ARG A 49 -45.411 -7.834 -0.191 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -45.896 -10.253 0.422 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -44.309 -10.349 1.158 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -44.891 -8.479 2.708 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -46.461 -8.318 1.947 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -47.067 -10.632 2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -45.467 -10.885 3.288 1.00 0.00 H new ATOM 0 HE ARG A 49 -46.373 -8.585 4.646 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -47.521 -11.821 3.993 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -48.426 -11.941 5.506 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -47.530 -8.737 6.582 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -48.431 -10.209 6.959 1.00 0.00 H new ATOM 756 N SER A 50 -43.619 -6.712 1.182 1.00 0.00 N ATOM 757 CA SER A 50 -42.491 -5.978 1.828 1.00 0.00 C ATOM 758 C SER A 50 -41.380 -5.724 0.807 1.00 0.00 C ATOM 759 O SER A 50 -41.434 -6.187 -0.316 1.00 0.00 O ATOM 760 CB SER A 50 -41.938 -6.809 2.987 1.00 0.00 C ATOM 761 OG SER A 50 -43.019 -7.337 3.743 1.00 0.00 O ATOM 0 H SER A 50 -44.523 -6.241 1.227 1.00 0.00 H new ATOM 0 HA SER A 50 -42.856 -5.022 2.204 1.00 0.00 H new ATOM 0 HB2 SER A 50 -41.316 -7.619 2.605 1.00 0.00 H new ATOM 0 HB3 SER A 50 -41.302 -6.192 3.622 1.00 0.00 H new ATOM 0 HG SER A 50 -42.668 -7.872 4.486 1.00 0.00 H new ATOM 767 N CYS A 51 -40.371 -4.988 1.191 1.00 0.00 N ATOM 768 CA CYS A 51 -39.253 -4.697 0.248 1.00 0.00 C ATOM 769 C CYS A 51 -38.610 -6.009 -0.202 1.00 0.00 C ATOM 770 O CYS A 51 -38.818 -6.463 -1.310 1.00 0.00 O ATOM 771 CB CYS A 51 -38.206 -3.832 0.953 1.00 0.00 C ATOM 772 SG CYS A 51 -36.963 -3.294 -0.246 1.00 0.00 S ATOM 0 H CYS A 51 -40.273 -4.575 2.119 1.00 0.00 H new ATOM 0 HA CYS A 51 -39.640 -4.166 -0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -38.683 -2.966 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -37.732 -4.397 1.756 1.00 0.00 H new ATOM 0 HG CYS A 51 -36.074 -2.557 0.351 1.00 0.00 H new ATOM 777 N SER A 52 -37.829 -6.626 0.648 1.00 0.00 N ATOM 778 CA SER A 52 -37.177 -7.912 0.264 1.00 0.00 C ATOM 779 C SER A 52 -38.220 -8.835 -0.371 1.00 0.00 C ATOM 780 O SER A 52 -39.358 -8.877 0.052 1.00 0.00 O ATOM 781 CB SER A 52 -36.598 -8.581 1.512 1.00 0.00 C ATOM 782 OG SER A 52 -36.457 -9.975 1.275 1.00 0.00 O ATOM 0 H SER A 52 -37.616 -6.295 1.589 1.00 0.00 H new ATOM 0 HA SER A 52 -36.376 -7.719 -0.449 1.00 0.00 H new ATOM 0 HB2 SER A 52 -35.631 -8.143 1.758 1.00 0.00 H new ATOM 0 HB3 SER A 52 -37.252 -8.410 2.367 1.00 0.00 H new ATOM 0 HG SER A 52 -36.085 -10.406 2.072 1.00 0.00 H new ATOM 788 N LYS A 53 -37.855 -9.562 -1.392 1.00 0.00 N ATOM 789 CA LYS A 53 -38.849 -10.454 -2.048 1.00 0.00 C ATOM 790 C LYS A 53 -39.115 -11.667 -1.158 1.00 0.00 C ATOM 791 O LYS A 53 -38.322 -12.584 -1.083 1.00 0.00 O ATOM 792 CB LYS A 53 -38.297 -10.917 -3.397 1.00 0.00 C ATOM 793 CG LYS A 53 -39.265 -11.919 -4.031 1.00 0.00 C ATOM 794 CD LYS A 53 -38.874 -12.152 -5.492 1.00 0.00 C ATOM 795 CE LYS A 53 -39.929 -13.027 -6.172 1.00 0.00 C ATOM 796 NZ LYS A 53 -39.472 -13.377 -7.547 1.00 0.00 N ATOM 0 H LYS A 53 -36.919 -9.576 -1.797 1.00 0.00 H new ATOM 0 HA LYS A 53 -39.782 -9.911 -2.202 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -38.159 -10.061 -4.058 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -37.318 -11.377 -3.262 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -39.241 -12.861 -3.483 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -40.286 -11.542 -3.972 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -38.788 -11.198 -6.012 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -37.898 -12.634 -5.545 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -40.095 -13.934 -5.590 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -40.881 -12.499 -6.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -40.188 -13.972 -8.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -39.335 -12.507 -8.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -38.573 -13.897 -7.492 1.00 0.00 H new ATOM 810 N VAL A 54 -40.240 -11.671 -0.483 1.00 0.00 N ATOM 811 CA VAL A 54 -40.599 -12.812 0.413 1.00 0.00 C ATOM 812 C VAL A 54 -41.989 -13.334 0.035 1.00 0.00 C ATOM 813 O VAL A 54 -42.972 -12.626 0.114 1.00 0.00 O ATOM 814 CB VAL A 54 -40.605 -12.323 1.866 1.00 0.00 C ATOM 815 CG1 VAL A 54 -41.754 -11.326 2.090 1.00 0.00 C ATOM 816 CG2 VAL A 54 -40.770 -13.523 2.807 1.00 0.00 C ATOM 0 H VAL A 54 -40.932 -10.922 -0.517 1.00 0.00 H new ATOM 0 HA VAL A 54 -39.872 -13.616 0.303 1.00 0.00 H new ATOM 0 HB VAL A 54 -39.661 -11.820 2.075 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -41.745 -10.988 3.126 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.627 -10.470 1.428 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -42.705 -11.813 1.875 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -40.774 -13.177 3.841 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -41.711 -14.029 2.590 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.942 -14.217 2.660 1.00 0.00 H new ATOM 826 N ILE A 55 -42.069 -14.573 -0.382 1.00 0.00 N ATOM 827 CA ILE A 55 -43.384 -15.174 -0.775 1.00 0.00 C ATOM 828 C ILE A 55 -43.588 -16.482 -0.005 1.00 0.00 C ATOM 829 O ILE A 55 -42.777 -17.387 -0.074 1.00 0.00 O ATOM 830 CB ILE A 55 -43.385 -15.454 -2.282 1.00 0.00 C ATOM 831 CG1 ILE A 55 -44.793 -15.869 -2.717 1.00 0.00 C ATOM 832 CG2 ILE A 55 -42.388 -16.573 -2.611 1.00 0.00 C ATOM 833 CD1 ILE A 55 -44.772 -16.290 -4.187 1.00 0.00 C ATOM 0 H ILE A 55 -41.271 -15.202 -0.468 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.193 -14.483 -0.538 1.00 0.00 H new ATOM 0 HB ILE A 55 -43.088 -14.552 -2.817 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -45.148 -16.692 -2.097 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -45.487 -15.041 -2.575 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -42.397 -16.764 -3.684 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -41.387 -16.270 -2.304 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -42.671 -17.481 -2.079 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -45.775 -16.585 -4.495 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -44.435 -15.454 -4.800 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -44.091 -17.131 -4.315 1.00 0.00 H new ATOM 845 N THR A 56 -44.663 -16.582 0.740 1.00 0.00 N ATOM 846 CA THR A 56 -44.933 -17.824 1.532 1.00 0.00 C ATOM 847 C THR A 56 -46.355 -18.312 1.255 1.00 0.00 C ATOM 848 O THR A 56 -47.323 -17.698 1.657 1.00 0.00 O ATOM 849 CB THR A 56 -44.779 -17.505 3.027 1.00 0.00 C ATOM 850 OG1 THR A 56 -43.405 -17.302 3.323 1.00 0.00 O ATOM 851 CG2 THR A 56 -45.316 -18.663 3.879 1.00 0.00 C ATOM 0 H THR A 56 -45.369 -15.852 0.834 1.00 0.00 H new ATOM 0 HA THR A 56 -44.227 -18.604 1.246 1.00 0.00 H new ATOM 0 HB THR A 56 -45.348 -16.604 3.257 1.00 0.00 H new ATOM 0 HG1 THR A 56 -43.303 -17.096 4.276 1.00 0.00 H new ATOM 0 HG21 THR A 56 -45.200 -18.422 4.936 1.00 0.00 H new ATOM 0 HG22 THR A 56 -46.372 -18.819 3.656 1.00 0.00 H new ATOM 0 HG23 THR A 56 -44.759 -19.572 3.651 1.00 0.00 H new ATOM 859 N LYS A 57 -46.478 -19.439 0.598 1.00 0.00 N ATOM 860 CA LYS A 57 -47.846 -20.024 0.315 1.00 0.00 C ATOM 861 C LYS A 57 -47.878 -21.461 0.830 1.00 0.00 C ATOM 862 O LYS A 57 -47.190 -22.325 0.322 1.00 0.00 O ATOM 863 CB LYS A 57 -48.199 -20.001 -1.198 1.00 0.00 C ATOM 864 CG LYS A 57 -47.667 -18.722 -1.864 1.00 0.00 C ATOM 865 CD LYS A 57 -48.554 -17.533 -1.472 1.00 0.00 C ATOM 866 CE LYS A 57 -47.913 -16.224 -1.943 1.00 0.00 C ATOM 867 NZ LYS A 57 -48.960 -15.167 -2.035 1.00 0.00 N ATOM 0 H LYS A 57 -45.695 -19.987 0.241 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.589 -19.411 0.825 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.773 -20.876 -1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -49.280 -20.060 -1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -46.638 -18.539 -1.554 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -47.658 -18.841 -2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -49.543 -17.644 -1.917 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -48.691 -17.512 -0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -47.131 -15.918 -1.248 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -47.438 -16.367 -2.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -48.528 -14.277 -2.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -49.691 -15.460 -2.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -49.393 -15.025 -1.100 1.00 0.00 H new ATOM 881 N THR A 58 -48.671 -21.722 1.838 1.00 0.00 N ATOM 882 CA THR A 58 -48.758 -23.103 2.407 1.00 0.00 C ATOM 883 C THR A 58 -50.123 -23.707 2.074 1.00 0.00 C ATOM 884 O THR A 58 -51.153 -23.145 2.392 1.00 0.00 O ATOM 885 CB THR A 58 -48.599 -23.031 3.928 1.00 0.00 C ATOM 886 OG1 THR A 58 -47.331 -22.473 4.244 1.00 0.00 O ATOM 887 CG2 THR A 58 -48.703 -24.437 4.520 1.00 0.00 C ATOM 0 H THR A 58 -49.267 -21.032 2.295 1.00 0.00 H new ATOM 0 HA THR A 58 -47.970 -23.723 1.980 1.00 0.00 H new ATOM 0 HB THR A 58 -49.386 -22.404 4.347 1.00 0.00 H new ATOM 0 HG1 THR A 58 -47.228 -22.425 5.217 1.00 0.00 H new ATOM 0 HG21 THR A 58 -48.590 -24.385 5.603 1.00 0.00 H new ATOM 0 HG22 THR A 58 -49.676 -24.863 4.277 1.00 0.00 H new ATOM 0 HG23 THR A 58 -47.917 -25.067 4.103 1.00 0.00 H new ATOM 895 N VAL A 59 -50.135 -24.860 1.455 1.00 0.00 N ATOM 896 CA VAL A 59 -51.433 -25.535 1.114 1.00 0.00 C ATOM 897 C VAL A 59 -51.354 -27.002 1.535 1.00 0.00 C ATOM 898 O VAL A 59 -50.508 -27.745 1.081 1.00 0.00 O ATOM 899 CB VAL A 59 -51.732 -25.437 -0.393 1.00 0.00 C ATOM 900 CG1 VAL A 59 -52.247 -24.033 -0.723 1.00 0.00 C ATOM 901 CG2 VAL A 59 -50.475 -25.714 -1.229 1.00 0.00 C ATOM 0 H VAL A 59 -49.299 -25.369 1.168 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.241 -25.034 1.648 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.486 -26.186 -0.637 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -52.458 -23.964 -1.790 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -53.159 -23.838 -0.159 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -51.490 -23.296 -0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -50.719 -25.637 -2.289 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.704 -24.984 -0.980 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -50.108 -26.717 -1.013 1.00 0.00 H new ATOM 911 N THR A 60 -52.231 -27.414 2.414 1.00 0.00 N ATOM 912 CA THR A 60 -52.236 -28.833 2.901 1.00 0.00 C ATOM 913 C THR A 60 -53.459 -29.567 2.349 1.00 0.00 C ATOM 914 O THR A 60 -54.562 -29.060 2.399 1.00 0.00 O ATOM 915 CB THR A 60 -52.296 -28.835 4.432 1.00 0.00 C ATOM 916 OG1 THR A 60 -51.170 -28.143 4.950 1.00 0.00 O ATOM 917 CG2 THR A 60 -52.292 -30.277 4.944 1.00 0.00 C ATOM 0 H THR A 60 -52.955 -26.822 2.822 1.00 0.00 H new ATOM 0 HA THR A 60 -51.331 -29.336 2.561 1.00 0.00 H new ATOM 0 HB THR A 60 -53.209 -28.339 4.760 1.00 0.00 H new ATOM 0 HG1 THR A 60 -51.209 -28.142 5.929 1.00 0.00 H new ATOM 0 HG21 THR A 60 -52.335 -30.276 6.033 1.00 0.00 H new ATOM 0 HG22 THR A 60 -53.158 -30.806 4.547 1.00 0.00 H new ATOM 0 HG23 THR A 60 -51.380 -30.777 4.617 1.00 0.00 H new ATOM 925 N ASN A 61 -53.274 -30.765 1.834 1.00 0.00 N ATOM 926 CA ASN A 61 -54.445 -31.555 1.283 1.00 0.00 C ATOM 927 C ASN A 61 -54.485 -32.939 1.976 1.00 0.00 C ATOM 928 O ASN A 61 -53.502 -33.374 2.540 1.00 0.00 O ATOM 929 CB ASN A 61 -54.319 -31.736 -0.247 1.00 0.00 C ATOM 930 CG ASN A 61 -55.689 -32.089 -0.832 1.00 0.00 C ATOM 931 OD1 ASN A 61 -56.624 -32.355 -0.102 1.00 0.00 O ATOM 932 ND2 ASN A 61 -55.847 -32.105 -2.127 1.00 0.00 N ATOM 0 H ASN A 61 -52.370 -31.233 1.769 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.367 -31.009 1.482 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -53.942 -30.821 -0.703 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -53.601 -32.524 -0.473 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -56.755 -32.341 -2.527 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -55.062 -31.882 -2.739 1.00 0.00 H new ATOM 939 N ALA A 62 -55.617 -33.620 1.979 1.00 0.00 N ATOM 940 CA ALA A 62 -55.703 -34.936 2.682 1.00 0.00 C ATOM 941 C ALA A 62 -54.938 -36.046 1.946 1.00 0.00 C ATOM 942 O ALA A 62 -54.406 -36.944 2.569 1.00 0.00 O ATOM 943 CB ALA A 62 -57.172 -35.341 2.800 1.00 0.00 C ATOM 0 H ALA A 62 -56.478 -33.316 1.524 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.246 -34.815 3.664 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.245 -36.301 3.312 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.713 -34.585 3.368 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.607 -35.427 1.804 1.00 0.00 H new ATOM 949 N ASP A 63 -54.893 -36.029 0.642 1.00 0.00 N ATOM 950 CA ASP A 63 -54.182 -37.123 -0.085 1.00 0.00 C ATOM 951 C ASP A 63 -52.671 -37.004 0.118 1.00 0.00 C ATOM 952 O ASP A 63 -51.904 -37.777 -0.419 1.00 0.00 O ATOM 953 CB ASP A 63 -54.505 -37.027 -1.578 1.00 0.00 C ATOM 954 CG ASP A 63 -54.376 -35.571 -2.032 1.00 0.00 C ATOM 955 OD1 ASP A 63 -53.910 -34.765 -1.245 1.00 0.00 O ATOM 956 OD2 ASP A 63 -54.746 -35.288 -3.160 1.00 0.00 O ATOM 0 H ASP A 63 -55.314 -35.312 0.051 1.00 0.00 H new ATOM 0 HA ASP A 63 -54.514 -38.084 0.307 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -53.826 -37.660 -2.150 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -55.515 -37.391 -1.767 1.00 0.00 H new ATOM 961 N GLY A 64 -52.236 -36.049 0.893 1.00 0.00 N ATOM 962 CA GLY A 64 -50.771 -35.888 1.137 1.00 0.00 C ATOM 963 C GLY A 64 -50.213 -34.796 0.218 1.00 0.00 C ATOM 964 O GLY A 64 -49.037 -34.497 0.253 1.00 0.00 O ATOM 0 H GLY A 64 -52.831 -35.371 1.369 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -50.593 -35.626 2.180 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.256 -36.831 0.953 1.00 0.00 H new ATOM 968 N ARG A 65 -51.041 -34.172 -0.591 1.00 0.00 N ATOM 969 CA ARG A 65 -50.521 -33.088 -1.465 1.00 0.00 C ATOM 970 C ARG A 65 -50.336 -31.854 -0.581 1.00 0.00 C ATOM 971 O ARG A 65 -51.213 -31.019 -0.473 1.00 0.00 O ATOM 972 CB ARG A 65 -51.531 -32.806 -2.607 1.00 0.00 C ATOM 973 CG ARG A 65 -51.022 -33.384 -3.938 1.00 0.00 C ATOM 974 CD ARG A 65 -51.032 -34.914 -3.879 1.00 0.00 C ATOM 975 NE ARG A 65 -52.426 -35.409 -4.059 1.00 0.00 N ATOM 976 CZ ARG A 65 -52.640 -36.663 -4.352 1.00 0.00 C ATOM 977 NH1 ARG A 65 -51.632 -37.482 -4.489 1.00 0.00 N ATOM 978 NH2 ARG A 65 -53.859 -37.099 -4.508 1.00 0.00 N ATOM 0 H ARG A 65 -52.038 -34.368 -0.678 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.574 -33.367 -1.927 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -52.498 -33.245 -2.360 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -51.684 -31.731 -2.706 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -51.651 -33.039 -4.759 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -50.012 -33.026 -4.138 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -50.386 -35.323 -4.656 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -50.634 -35.254 -2.923 1.00 0.00 H new ATOM 0 HE ARG A 65 -53.213 -34.768 -3.953 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -50.678 -37.142 -4.367 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -51.799 -38.462 -4.718 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -54.647 -36.460 -4.401 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -54.025 -38.079 -4.737 1.00 0.00 H new ATOM 992 N THR A 66 -49.204 -31.754 0.070 1.00 0.00 N ATOM 993 CA THR A 66 -48.937 -30.601 0.979 1.00 0.00 C ATOM 994 C THR A 66 -47.675 -29.882 0.514 1.00 0.00 C ATOM 995 O THR A 66 -46.573 -30.245 0.875 1.00 0.00 O ATOM 996 CB THR A 66 -48.737 -31.130 2.401 1.00 0.00 C ATOM 997 OG1 THR A 66 -49.930 -31.774 2.835 1.00 0.00 O ATOM 998 CG2 THR A 66 -48.409 -29.970 3.343 1.00 0.00 C ATOM 0 H THR A 66 -48.445 -32.432 0.008 1.00 0.00 H new ATOM 0 HA THR A 66 -49.776 -29.905 0.963 1.00 0.00 H new ATOM 0 HB THR A 66 -47.912 -31.842 2.410 1.00 0.00 H new ATOM 0 HG1 THR A 66 -49.805 -32.116 3.745 1.00 0.00 H new ATOM 0 HG21 THR A 66 -48.267 -30.351 4.354 1.00 0.00 H new ATOM 0 HG22 THR A 66 -47.495 -29.478 3.010 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.230 -29.253 3.337 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.827 -28.868 -0.300 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.634 -28.125 -0.814 1.00 0.00 C ATOM 1008 C GLU A 67 -46.439 -26.835 -0.014 1.00 0.00 C ATOM 1009 O GLU A 67 -47.356 -26.058 0.164 1.00 0.00 O ATOM 1010 CB GLU A 67 -46.856 -27.775 -2.287 1.00 0.00 C ATOM 1011 CG GLU A 67 -47.116 -29.057 -3.080 1.00 0.00 C ATOM 1012 CD GLU A 67 -45.837 -29.897 -3.126 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -44.921 -29.507 -3.830 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -45.799 -30.917 -2.458 1.00 0.00 O ATOM 0 H GLU A 67 -48.727 -28.521 -0.632 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.748 -28.751 -0.709 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.702 -27.095 -2.387 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -45.983 -27.259 -2.685 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -47.922 -29.627 -2.617 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -47.440 -28.812 -4.092 1.00 0.00 H new ATOM 1021 N THR A 68 -45.243 -26.601 0.466 1.00 0.00 N ATOM 1022 CA THR A 68 -44.962 -25.368 1.254 1.00 0.00 C ATOM 1023 C THR A 68 -44.152 -24.393 0.407 1.00 0.00 C ATOM 1024 O THR A 68 -42.985 -24.606 0.140 1.00 0.00 O ATOM 1025 CB THR A 68 -44.155 -25.760 2.488 1.00 0.00 C ATOM 1026 OG1 THR A 68 -43.008 -26.497 2.088 1.00 0.00 O ATOM 1027 CG2 THR A 68 -45.018 -26.616 3.417 1.00 0.00 C ATOM 0 H THR A 68 -44.442 -27.221 0.342 1.00 0.00 H new ATOM 0 HA THR A 68 -45.897 -24.891 1.549 1.00 0.00 H new ATOM 0 HB THR A 68 -43.842 -24.860 3.017 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.622 -26.091 1.284 1.00 0.00 H new ATOM 0 HG21 THR A 68 -44.439 -26.894 4.297 1.00 0.00 H new ATOM 0 HG22 THR A 68 -45.896 -26.048 3.725 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.335 -27.517 2.892 1.00 0.00 H new ATOM 1035 N THR A 69 -44.755 -23.305 0.001 1.00 0.00 N ATOM 1036 CA THR A 69 -44.014 -22.299 -0.804 1.00 0.00 C ATOM 1037 C THR A 69 -43.360 -21.325 0.171 1.00 0.00 C ATOM 1038 O THR A 69 -43.172 -20.161 -0.117 1.00 0.00 O ATOM 1039 CB THR A 69 -44.985 -21.557 -1.732 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.913 -22.483 -2.279 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.208 -20.887 -2.868 1.00 0.00 C ATOM 0 H THR A 69 -45.729 -23.073 0.194 1.00 0.00 H new ATOM 0 HA THR A 69 -43.257 -22.779 -1.425 1.00 0.00 H new ATOM 0 HB THR A 69 -45.517 -20.795 -1.162 1.00 0.00 H new ATOM 0 HG1 THR A 69 -46.608 -22.679 -1.617 1.00 0.00 H new ATOM 0 HG21 THR A 69 -44.903 -20.362 -3.524 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.495 -20.176 -2.451 1.00 0.00 H new ATOM 0 HG23 THR A 69 -43.673 -21.645 -3.439 1.00 0.00 H new ATOM 1049 N LYS A 70 -43.020 -21.817 1.333 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.363 -20.945 2.359 1.00 0.00 C ATOM 1051 C LYS A 70 -40.978 -20.538 1.854 1.00 0.00 C ATOM 1052 O LYS A 70 -39.974 -20.798 2.486 1.00 0.00 O ATOM 1053 CB LYS A 70 -42.219 -21.691 3.696 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.551 -23.055 3.478 1.00 0.00 C ATOM 1055 CD LYS A 70 -41.761 -23.932 4.717 1.00 0.00 C ATOM 1056 CE LYS A 70 -41.061 -23.302 5.927 1.00 0.00 C ATOM 1057 NZ LYS A 70 -41.911 -22.208 6.477 1.00 0.00 N ATOM 0 H LYS A 70 -43.168 -22.785 1.619 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.981 -20.062 2.520 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.626 -21.095 4.390 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -43.200 -21.828 4.151 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -41.973 -23.542 2.599 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.486 -22.924 3.289 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -42.826 -24.042 4.919 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -41.366 -24.932 4.537 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -40.882 -24.058 6.692 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -40.088 -22.909 5.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -41.488 -21.288 6.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -42.863 -22.267 6.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -41.976 -22.305 7.510 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.915 -19.900 0.711 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.593 -19.478 0.149 1.00 0.00 C ATOM 1073 C GLU A 71 -39.366 -17.988 0.418 1.00 0.00 C ATOM 1074 O GLU A 71 -40.277 -17.189 0.331 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.587 -19.723 -1.361 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.803 -21.212 -1.639 1.00 0.00 C ATOM 1077 CD GLU A 71 -39.787 -21.458 -3.149 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -40.289 -20.613 -3.872 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -39.273 -22.486 -3.556 1.00 0.00 O ATOM 0 H GLU A 71 -41.724 -19.652 0.141 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.799 -20.055 0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.372 -19.136 -1.838 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.639 -19.396 -1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -39.022 -21.800 -1.156 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.754 -21.537 -1.217 1.00 0.00 H new ATOM 1086 N VAL A 72 -38.149 -17.610 0.734 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.833 -16.175 0.999 1.00 0.00 C ATOM 1088 C VAL A 72 -36.638 -15.781 0.137 1.00 0.00 C ATOM 1089 O VAL A 72 -35.638 -16.471 0.108 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.482 -15.990 2.477 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -36.319 -16.912 2.854 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -37.078 -14.534 2.726 1.00 0.00 C ATOM 0 H VAL A 72 -37.355 -18.244 0.820 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.693 -15.550 0.759 1.00 0.00 H new ATOM 0 HB VAL A 72 -38.351 -16.239 3.086 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -36.074 -16.776 3.907 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -36.605 -17.949 2.679 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -35.449 -16.668 2.244 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -36.828 -14.401 3.778 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -36.211 -14.287 2.113 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -37.907 -13.877 2.464 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.724 -14.676 -0.559 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.579 -14.231 -1.416 1.00 0.00 C ATOM 1104 C VAL A 73 -35.259 -12.775 -1.116 1.00 0.00 C ATOM 1105 O VAL A 73 -36.052 -11.878 -1.339 1.00 0.00 O ATOM 1106 CB VAL A 73 -35.927 -14.366 -2.894 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -34.663 -14.151 -3.731 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -36.500 -15.763 -3.179 1.00 0.00 C ATOM 0 H VAL A 73 -37.538 -14.061 -0.572 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.717 -14.861 -1.196 1.00 0.00 H new ATOM 0 HB VAL A 73 -36.676 -13.618 -3.155 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -34.907 -14.247 -4.789 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.265 -13.155 -3.539 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -33.917 -14.898 -3.462 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -36.745 -15.847 -4.238 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -35.761 -16.520 -2.916 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.401 -15.915 -2.585 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.096 -12.548 -0.610 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.670 -11.159 -0.274 1.00 0.00 C ATOM 1120 C LYS A 74 -33.532 -10.344 -1.561 1.00 0.00 C ATOM 1121 O LYS A 74 -33.664 -10.861 -2.652 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.322 -11.202 0.451 1.00 0.00 C ATOM 1123 CG LYS A 74 -31.366 -12.127 -0.304 1.00 0.00 C ATOM 1124 CD LYS A 74 -29.932 -11.903 0.191 1.00 0.00 C ATOM 1125 CE LYS A 74 -29.812 -12.325 1.660 1.00 0.00 C ATOM 1126 NZ LYS A 74 -30.336 -11.238 2.534 1.00 0.00 N ATOM 0 H LYS A 74 -33.404 -13.270 -0.408 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.415 -10.695 0.372 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.900 -10.199 0.516 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -32.458 -11.557 1.473 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -31.655 -13.167 -0.152 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -31.426 -11.932 -1.375 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -29.234 -12.477 -0.419 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -29.661 -10.853 0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -30.370 -13.245 1.832 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -28.771 -12.533 1.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -29.681 -11.085 3.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -30.423 -10.361 1.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -31.270 -11.509 2.903 1.00 0.00 H new