USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=9 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 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.496 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.585 USER MOD Single : A 60 THR OG1 : rot 15:sc= 0.287 USER MOD Single : A 61 ASN : amide:sc= -1.19 K(o=-1.2,f=-2.5!) USER MOD Single : A 66 THR OG1 : rot 61:sc= 1.07 USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 72:sc= 0.422 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 -44.184 -8.735 -0.516 1.00 0.00 N ATOM 733 CA ARG A 49 -43.514 -7.620 0.224 1.00 0.00 C ATOM 734 C ARG A 49 -42.447 -6.973 -0.666 1.00 0.00 C ATOM 735 O ARG A 49 -41.672 -7.648 -1.314 1.00 0.00 O ATOM 736 CB ARG A 49 -42.850 -8.174 1.486 1.00 0.00 C ATOM 737 CG ARG A 49 -42.374 -7.014 2.364 1.00 0.00 C ATOM 738 CD ARG A 49 -41.719 -7.566 3.631 1.00 0.00 C ATOM 739 NE ARG A 49 -41.042 -6.458 4.362 1.00 0.00 N ATOM 740 CZ ARG A 49 -40.676 -6.622 5.603 1.00 0.00 C ATOM 741 NH1 ARG A 49 -40.901 -7.758 6.206 1.00 0.00 N ATOM 742 NH2 ARG A 49 -40.083 -5.651 6.243 1.00 0.00 N ATOM 0 HA ARG A 49 -44.259 -6.872 0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -43.555 -8.796 2.038 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -42.007 -8.810 1.217 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -41.664 -6.396 1.815 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -43.216 -6.374 2.627 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -42.471 -8.031 4.269 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -40.997 -8.340 3.372 1.00 0.00 H new ATOM 0 HE ARG A 49 -40.865 -5.571 3.891 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -41.363 -8.518 5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -40.615 -7.886 7.177 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -39.906 -4.764 5.773 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -39.797 -5.780 7.214 1.00 0.00 H new ATOM 756 N SER A 50 -42.400 -5.666 -0.700 1.00 0.00 N ATOM 757 CA SER A 50 -41.384 -4.973 -1.545 1.00 0.00 C ATOM 758 C SER A 50 -39.981 -5.289 -1.020 1.00 0.00 C ATOM 759 O SER A 50 -39.822 -5.962 -0.021 1.00 0.00 O ATOM 760 CB SER A 50 -41.621 -3.463 -1.491 1.00 0.00 C ATOM 761 OG SER A 50 -42.941 -3.179 -1.931 1.00 0.00 O ATOM 0 H SER A 50 -43.022 -5.049 -0.178 1.00 0.00 H new ATOM 0 HA SER A 50 -41.472 -5.318 -2.575 1.00 0.00 H new ATOM 0 HB2 SER A 50 -41.478 -3.097 -0.474 1.00 0.00 H new ATOM 0 HB3 SER A 50 -40.896 -2.947 -2.121 1.00 0.00 H new ATOM 0 HG SER A 50 -43.097 -2.212 -1.896 1.00 0.00 H new ATOM 767 N CYS A 51 -38.959 -4.812 -1.687 1.00 0.00 N ATOM 768 CA CYS A 51 -37.566 -5.094 -1.224 1.00 0.00 C ATOM 769 C CYS A 51 -37.440 -6.583 -0.904 1.00 0.00 C ATOM 770 O CYS A 51 -37.707 -7.427 -1.738 1.00 0.00 O ATOM 771 CB CYS A 51 -37.267 -4.269 0.030 1.00 0.00 C ATOM 772 SG CYS A 51 -37.503 -2.512 -0.338 1.00 0.00 S ATOM 0 H CYS A 51 -39.029 -4.241 -2.529 1.00 0.00 H new ATOM 0 HA CYS A 51 -36.855 -4.826 -2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -37.925 -4.573 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -36.244 -4.449 0.362 1.00 0.00 H new ATOM 0 HG CYS A 51 -37.252 -1.808 0.726 1.00 0.00 H new ATOM 777 N SER A 52 -37.061 -6.925 0.299 1.00 0.00 N ATOM 778 CA SER A 52 -36.955 -8.368 0.651 1.00 0.00 C ATOM 779 C SER A 52 -38.277 -9.042 0.277 1.00 0.00 C ATOM 780 O SER A 52 -39.256 -8.941 0.990 1.00 0.00 O ATOM 781 CB SER A 52 -36.710 -8.516 2.154 1.00 0.00 C ATOM 782 OG SER A 52 -36.653 -9.896 2.487 1.00 0.00 O ATOM 0 H SER A 52 -36.822 -6.273 1.046 1.00 0.00 H new ATOM 0 HA SER A 52 -36.126 -8.830 0.115 1.00 0.00 H new ATOM 0 HB2 SER A 52 -35.778 -8.024 2.432 1.00 0.00 H new ATOM 0 HB3 SER A 52 -37.508 -8.028 2.714 1.00 0.00 H new ATOM 0 HG SER A 52 -36.495 -9.994 3.449 1.00 0.00 H new ATOM 788 N LYS A 53 -38.326 -9.706 -0.846 1.00 0.00 N ATOM 789 CA LYS A 53 -39.603 -10.349 -1.259 1.00 0.00 C ATOM 790 C LYS A 53 -39.820 -11.645 -0.481 1.00 0.00 C ATOM 791 O LYS A 53 -39.255 -12.674 -0.792 1.00 0.00 O ATOM 792 CB LYS A 53 -39.552 -10.659 -2.758 1.00 0.00 C ATOM 793 CG LYS A 53 -39.540 -9.348 -3.550 1.00 0.00 C ATOM 794 CD LYS A 53 -39.766 -9.646 -5.032 1.00 0.00 C ATOM 795 CE LYS A 53 -39.844 -8.332 -5.811 1.00 0.00 C ATOM 796 NZ LYS A 53 -40.001 -8.624 -7.264 1.00 0.00 N ATOM 0 H LYS A 53 -37.544 -9.830 -1.489 1.00 0.00 H new ATOM 0 HA LYS A 53 -40.427 -9.668 -1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -38.662 -11.244 -2.989 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -40.413 -11.262 -3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -40.318 -8.680 -3.180 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -38.588 -8.836 -3.412 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -38.954 -10.262 -5.418 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -40.687 -10.214 -5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -40.685 -7.736 -5.456 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -38.942 -7.743 -5.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -40.054 -7.731 -7.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -39.185 -9.176 -7.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -40.874 -9.169 -7.416 1.00 0.00 H new ATOM 810 N VAL A 54 -40.660 -11.598 0.522 1.00 0.00 N ATOM 811 CA VAL A 54 -40.958 -12.815 1.332 1.00 0.00 C ATOM 812 C VAL A 54 -42.364 -13.309 0.974 1.00 0.00 C ATOM 813 O VAL A 54 -43.349 -12.647 1.237 1.00 0.00 O ATOM 814 CB VAL A 54 -40.906 -12.446 2.822 1.00 0.00 C ATOM 815 CG1 VAL A 54 -40.665 -13.701 3.665 1.00 0.00 C ATOM 816 CG2 VAL A 54 -39.769 -11.451 3.050 1.00 0.00 C ATOM 0 H VAL A 54 -41.157 -10.757 0.816 1.00 0.00 H new ATOM 0 HA VAL A 54 -40.228 -13.598 1.125 1.00 0.00 H new ATOM 0 HB VAL A 54 -41.855 -11.999 3.118 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -40.630 -13.429 4.720 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.475 -14.411 3.500 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -39.718 -14.157 3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -39.725 -11.184 4.106 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -38.824 -11.904 2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.946 -10.554 2.456 1.00 0.00 H new ATOM 826 N ILE A 55 -42.460 -14.469 0.378 1.00 0.00 N ATOM 827 CA ILE A 55 -43.794 -15.033 -0.007 1.00 0.00 C ATOM 828 C ILE A 55 -43.911 -16.457 0.544 1.00 0.00 C ATOM 829 O ILE A 55 -43.058 -17.291 0.316 1.00 0.00 O ATOM 830 CB ILE A 55 -43.911 -15.056 -1.538 1.00 0.00 C ATOM 831 CG1 ILE A 55 -45.337 -15.465 -1.949 1.00 0.00 C ATOM 832 CG2 ILE A 55 -42.908 -16.059 -2.120 1.00 0.00 C ATOM 833 CD1 ILE A 55 -46.345 -14.359 -1.596 1.00 0.00 C ATOM 0 H ILE A 55 -41.663 -15.058 0.138 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.593 -14.417 0.405 1.00 0.00 H new ATOM 0 HB ILE A 55 -43.695 -14.060 -1.924 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -45.369 -15.664 -3.020 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -45.614 -16.391 -1.445 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -42.995 -16.072 -3.206 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -41.896 -15.766 -1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -43.119 -17.054 -1.728 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -47.346 -14.670 -1.895 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -46.327 -14.180 -0.521 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -46.078 -13.442 -2.121 1.00 0.00 H new ATOM 845 N THR A 56 -44.967 -16.737 1.270 1.00 0.00 N ATOM 846 CA THR A 56 -45.162 -18.110 1.846 1.00 0.00 C ATOM 847 C THR A 56 -46.563 -18.615 1.490 1.00 0.00 C ATOM 848 O THR A 56 -47.561 -18.052 1.894 1.00 0.00 O ATOM 849 CB THR A 56 -44.943 -18.071 3.379 1.00 0.00 C ATOM 850 OG1 THR A 56 -44.433 -19.327 3.804 1.00 0.00 O ATOM 851 CG2 THR A 56 -46.245 -17.778 4.147 1.00 0.00 C ATOM 0 H THR A 56 -45.707 -16.071 1.491 1.00 0.00 H new ATOM 0 HA THR A 56 -44.433 -18.801 1.423 1.00 0.00 H new ATOM 0 HB THR A 56 -44.240 -17.266 3.594 1.00 0.00 H new ATOM 0 HG1 THR A 56 -44.290 -19.311 4.773 1.00 0.00 H new ATOM 0 HG21 THR A 56 -46.040 -17.761 5.217 1.00 0.00 H new ATOM 0 HG22 THR A 56 -46.640 -16.810 3.838 1.00 0.00 H new ATOM 0 HG23 THR A 56 -46.978 -18.555 3.930 1.00 0.00 H new ATOM 859 N LYS A 57 -46.634 -19.695 0.750 1.00 0.00 N ATOM 860 CA LYS A 57 -47.987 -20.282 0.378 1.00 0.00 C ATOM 861 C LYS A 57 -48.007 -21.762 0.763 1.00 0.00 C ATOM 862 O LYS A 57 -47.273 -22.561 0.218 1.00 0.00 O ATOM 863 CB LYS A 57 -48.313 -20.129 -1.135 1.00 0.00 C ATOM 864 CG LYS A 57 -49.830 -20.226 -1.337 1.00 0.00 C ATOM 865 CD LYS A 57 -50.141 -20.463 -2.818 1.00 0.00 C ATOM 866 CE LYS A 57 -49.558 -19.323 -3.657 1.00 0.00 C ATOM 867 NZ LYS A 57 -50.193 -19.324 -5.005 1.00 0.00 N ATOM 0 H LYS A 57 -45.828 -20.201 0.384 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.751 -19.728 0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.946 -19.171 -1.503 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -47.807 -20.906 -1.708 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -50.235 -21.040 -0.736 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -50.311 -19.309 -0.997 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -49.721 -21.416 -3.140 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -51.219 -20.523 -2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -49.731 -18.367 -3.162 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -48.479 -19.442 -3.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -49.797 -18.550 -5.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -50.006 -20.232 -5.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -51.220 -19.191 -4.905 1.00 0.00 H new ATOM 881 N THR A 58 -48.841 -22.127 1.706 1.00 0.00 N ATOM 882 CA THR A 58 -48.920 -23.556 2.152 1.00 0.00 C ATOM 883 C THR A 58 -50.300 -24.127 1.824 1.00 0.00 C ATOM 884 O THR A 58 -51.315 -23.536 2.135 1.00 0.00 O ATOM 885 CB THR A 58 -48.697 -23.623 3.665 1.00 0.00 C ATOM 886 OG1 THR A 58 -47.493 -22.948 3.995 1.00 0.00 O ATOM 887 CG2 THR A 58 -48.604 -25.084 4.107 1.00 0.00 C ATOM 0 H THR A 58 -49.476 -21.492 2.190 1.00 0.00 H new ATOM 0 HA THR A 58 -48.156 -24.137 1.635 1.00 0.00 H new ATOM 0 HB THR A 58 -49.533 -23.146 4.176 1.00 0.00 H new ATOM 0 HG1 THR A 58 -47.350 -22.989 4.964 1.00 0.00 H new ATOM 0 HG21 THR A 58 -48.445 -25.129 5.184 1.00 0.00 H new ATOM 0 HG22 THR A 58 -49.530 -25.600 3.855 1.00 0.00 H new ATOM 0 HG23 THR A 58 -47.770 -25.566 3.597 1.00 0.00 H new ATOM 895 N VAL A 59 -50.340 -25.288 1.218 1.00 0.00 N ATOM 896 CA VAL A 59 -51.653 -25.935 0.882 1.00 0.00 C ATOM 897 C VAL A 59 -51.616 -27.398 1.329 1.00 0.00 C ATOM 898 O VAL A 59 -50.791 -28.172 0.885 1.00 0.00 O ATOM 899 CB VAL A 59 -51.941 -25.844 -0.627 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.608 -24.436 -1.133 1.00 0.00 C ATOM 901 CG2 VAL A 59 -51.116 -26.881 -1.412 1.00 0.00 C ATOM 0 H VAL A 59 -49.516 -25.821 0.939 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.453 -25.411 1.405 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.999 -26.054 -0.785 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.813 -24.375 -2.202 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -52.220 -23.705 -0.604 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.554 -24.225 -0.953 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.339 -26.794 -2.475 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -50.054 -26.700 -1.248 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.370 -27.884 -1.069 1.00 0.00 H new ATOM 911 N THR A 60 -52.508 -27.766 2.211 1.00 0.00 N ATOM 912 CA THR A 60 -52.562 -29.174 2.722 1.00 0.00 C ATOM 913 C THR A 60 -53.817 -29.868 2.189 1.00 0.00 C ATOM 914 O THR A 60 -54.898 -29.315 2.227 1.00 0.00 O ATOM 915 CB THR A 60 -52.613 -29.152 4.253 1.00 0.00 C ATOM 916 OG1 THR A 60 -53.849 -28.590 4.675 1.00 0.00 O ATOM 917 CG2 THR A 60 -51.458 -28.308 4.794 1.00 0.00 C ATOM 0 H THR A 60 -53.213 -27.144 2.606 1.00 0.00 H new ATOM 0 HA THR A 60 -51.677 -29.715 2.387 1.00 0.00 H new ATOM 0 HB THR A 60 -52.525 -30.170 4.634 1.00 0.00 H new ATOM 0 HG1 THR A 60 -54.475 -28.573 3.921 1.00 0.00 H new ATOM 0 HG21 THR A 60 -51.497 -28.294 5.883 1.00 0.00 H new ATOM 0 HG22 THR A 60 -50.510 -28.738 4.470 1.00 0.00 H new ATOM 0 HG23 THR A 60 -51.543 -27.290 4.415 1.00 0.00 H new ATOM 925 N ASN A 61 -53.687 -31.079 1.699 1.00 0.00 N ATOM 926 CA ASN A 61 -54.891 -31.817 1.167 1.00 0.00 C ATOM 927 C ASN A 61 -54.850 -33.289 1.635 1.00 0.00 C ATOM 928 O ASN A 61 -53.898 -33.718 2.258 1.00 0.00 O ATOM 929 CB ASN A 61 -54.930 -31.740 -0.371 1.00 0.00 C ATOM 930 CG ASN A 61 -56.318 -32.152 -0.862 1.00 0.00 C ATOM 931 OD1 ASN A 61 -57.316 -31.816 -0.254 1.00 0.00 O ATOM 932 ND2 ASN A 61 -56.427 -32.874 -1.944 1.00 0.00 N ATOM 0 H ASN A 61 -52.806 -31.591 1.642 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.796 -31.349 1.555 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -54.700 -30.727 -0.702 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -54.171 -32.395 -0.799 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -57.349 -33.156 -2.279 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -55.591 -33.157 -2.455 1.00 0.00 H new ATOM 939 N ALA A 62 -55.895 -34.054 1.387 1.00 0.00 N ATOM 940 CA ALA A 62 -55.936 -35.471 1.870 1.00 0.00 C ATOM 941 C ALA A 62 -54.854 -36.345 1.223 1.00 0.00 C ATOM 942 O ALA A 62 -54.269 -37.186 1.875 1.00 0.00 O ATOM 943 CB ALA A 62 -57.309 -36.063 1.550 1.00 0.00 C ATOM 0 H ALA A 62 -56.721 -33.753 0.869 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.750 -35.459 2.944 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.350 -37.095 1.898 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -58.082 -35.480 2.051 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.475 -36.036 0.473 1.00 0.00 H new ATOM 949 N ASP A 63 -54.592 -36.194 -0.046 1.00 0.00 N ATOM 950 CA ASP A 63 -53.566 -37.063 -0.694 1.00 0.00 C ATOM 951 C ASP A 63 -52.174 -36.710 -0.170 1.00 0.00 C ATOM 952 O ASP A 63 -51.181 -37.250 -0.614 1.00 0.00 O ATOM 953 CB ASP A 63 -53.607 -36.850 -2.209 1.00 0.00 C ATOM 954 CG ASP A 63 -55.035 -37.058 -2.716 1.00 0.00 C ATOM 955 OD1 ASP A 63 -55.940 -37.056 -1.897 1.00 0.00 O ATOM 956 OD2 ASP A 63 -55.200 -37.214 -3.915 1.00 0.00 O ATOM 0 H ASP A 63 -55.039 -35.513 -0.659 1.00 0.00 H new ATOM 0 HA ASP A 63 -53.781 -38.106 -0.461 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -53.266 -35.844 -2.455 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -52.929 -37.546 -2.703 1.00 0.00 H new ATOM 961 N GLY A 64 -52.091 -35.819 0.778 1.00 0.00 N ATOM 962 CA GLY A 64 -50.761 -35.446 1.339 1.00 0.00 C ATOM 963 C GLY A 64 -50.188 -34.247 0.578 1.00 0.00 C ATOM 964 O GLY A 64 -49.048 -33.876 0.773 1.00 0.00 O ATOM 0 H GLY A 64 -52.887 -35.332 1.190 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -50.859 -35.202 2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.077 -36.292 1.269 1.00 0.00 H new ATOM 968 N ARG A 65 -50.959 -33.622 -0.282 1.00 0.00 N ATOM 969 CA ARG A 65 -50.418 -32.446 -1.015 1.00 0.00 C ATOM 970 C ARG A 65 -50.110 -31.350 0.003 1.00 0.00 C ATOM 971 O ARG A 65 -50.871 -30.421 0.180 1.00 0.00 O ATOM 972 CB ARG A 65 -51.448 -31.940 -2.031 1.00 0.00 C ATOM 973 CG ARG A 65 -50.754 -31.034 -3.053 1.00 0.00 C ATOM 974 CD ARG A 65 -51.797 -30.429 -3.994 1.00 0.00 C ATOM 975 NE ARG A 65 -52.731 -31.495 -4.453 1.00 0.00 N ATOM 976 CZ ARG A 65 -53.861 -31.171 -5.020 1.00 0.00 C ATOM 977 NH1 ARG A 65 -54.172 -29.915 -5.187 1.00 0.00 N ATOM 978 NH2 ARG A 65 -54.681 -32.104 -5.421 1.00 0.00 N ATOM 0 H ARG A 65 -51.923 -33.874 -0.501 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.513 -32.725 -1.554 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -51.920 -32.782 -2.537 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -52.239 -31.391 -1.520 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -50.209 -30.242 -2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -50.023 -31.606 -3.624 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -52.350 -29.642 -3.482 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -51.305 -29.968 -4.851 1.00 0.00 H new ATOM 0 HE ARG A 65 -52.488 -32.477 -4.324 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -53.532 -29.185 -4.874 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -55.055 -29.663 -5.630 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -54.439 -33.086 -5.291 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -55.564 -31.851 -5.864 1.00 0.00 H new ATOM 992 N THR A 66 -48.994 -31.464 0.678 1.00 0.00 N ATOM 993 CA THR A 66 -48.604 -30.449 1.701 1.00 0.00 C ATOM 994 C THR A 66 -47.389 -29.687 1.187 1.00 0.00 C ATOM 995 O THR A 66 -46.281 -29.877 1.647 1.00 0.00 O ATOM 996 CB THR A 66 -48.251 -31.168 3.006 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.117 -31.998 2.795 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.439 -32.026 3.455 1.00 0.00 C ATOM 0 H THR A 66 -48.328 -32.228 0.561 1.00 0.00 H new ATOM 0 HA THR A 66 -49.424 -29.755 1.883 1.00 0.00 H new ATOM 0 HB THR A 66 -48.025 -30.433 3.778 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.354 -31.446 2.524 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.188 -32.538 4.384 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.308 -31.388 3.616 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.667 -32.763 2.685 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.585 -28.837 0.213 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.437 -28.072 -0.360 1.00 0.00 C ATOM 1008 C GLU A 67 -46.322 -26.711 0.328 1.00 0.00 C ATOM 1009 O GLU A 67 -47.289 -25.985 0.453 1.00 0.00 O ATOM 1010 CB GLU A 67 -46.671 -27.864 -1.858 1.00 0.00 C ATOM 1011 CG GLU A 67 -46.887 -29.219 -2.534 1.00 0.00 C ATOM 1012 CD GLU A 67 -47.221 -29.004 -4.012 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -48.296 -28.499 -4.288 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -46.395 -29.348 -4.841 1.00 0.00 O ATOM 0 H GLU A 67 -48.491 -28.639 -0.211 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.515 -28.632 -0.202 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.539 -27.224 -2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -45.816 -27.356 -2.303 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -45.991 -29.832 -2.438 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -47.696 -29.758 -2.042 1.00 0.00 H new ATOM 1021 N THR A 68 -45.139 -26.359 0.772 1.00 0.00 N ATOM 1022 CA THR A 68 -44.938 -25.043 1.456 1.00 0.00 C ATOM 1023 C THR A 68 -44.150 -24.109 0.548 1.00 0.00 C ATOM 1024 O THR A 68 -42.969 -24.286 0.326 1.00 0.00 O ATOM 1025 CB THR A 68 -44.167 -25.276 2.761 1.00 0.00 C ATOM 1026 OG1 THR A 68 -44.675 -26.437 3.404 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.339 -24.067 3.683 1.00 0.00 C ATOM 0 H THR A 68 -44.299 -26.931 0.689 1.00 0.00 H new ATOM 0 HA THR A 68 -45.904 -24.588 1.677 1.00 0.00 H new ATOM 0 HB THR A 68 -43.109 -25.412 2.539 1.00 0.00 H new ATOM 0 HG1 THR A 68 -44.184 -26.591 4.238 1.00 0.00 H new ATOM 0 HG21 THR A 68 -43.790 -24.235 4.610 1.00 0.00 H new ATOM 0 HG22 THR A 68 -43.953 -23.175 3.189 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.397 -23.928 3.908 1.00 0.00 H new ATOM 1035 N THR A 69 -44.797 -23.097 0.031 1.00 0.00 N ATOM 1036 CA THR A 69 -44.086 -22.135 -0.847 1.00 0.00 C ATOM 1037 C THR A 69 -43.361 -21.131 0.043 1.00 0.00 C ATOM 1038 O THR A 69 -43.310 -19.953 -0.241 1.00 0.00 O ATOM 1039 CB THR A 69 -45.088 -21.411 -1.757 1.00 0.00 C ATOM 1040 OG1 THR A 69 -46.046 -22.345 -2.236 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.350 -20.785 -2.943 1.00 0.00 C ATOM 0 H THR A 69 -45.786 -22.899 0.182 1.00 0.00 H new ATOM 0 HA THR A 69 -43.371 -22.659 -1.481 1.00 0.00 H new ATOM 0 HB THR A 69 -45.590 -20.626 -1.191 1.00 0.00 H new ATOM 0 HG1 THR A 69 -46.646 -22.603 -1.505 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.065 -20.272 -3.587 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.613 -20.070 -2.577 1.00 0.00 H new ATOM 0 HG23 THR A 69 -43.846 -21.567 -3.511 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.798 -21.614 1.119 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.040 -20.715 2.051 1.00 0.00 C ATOM 1051 C LYS A 70 -40.800 -20.177 1.328 1.00 0.00 C ATOM 1052 O LYS A 70 -39.687 -20.330 1.791 1.00 0.00 O ATOM 1053 CB LYS A 70 -41.583 -21.489 3.298 1.00 0.00 C ATOM 1054 CG LYS A 70 -40.942 -22.826 2.884 1.00 0.00 C ATOM 1055 CD LYS A 70 -39.937 -23.283 3.951 1.00 0.00 C ATOM 1056 CE LYS A 70 -40.625 -23.368 5.315 1.00 0.00 C ATOM 1057 NZ LYS A 70 -39.695 -23.987 6.302 1.00 0.00 N ATOM 0 H LYS A 70 -42.828 -22.595 1.397 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.693 -19.898 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -40.867 -20.893 3.864 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -42.434 -21.672 3.954 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -41.715 -23.583 2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.439 -22.715 1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -39.525 -24.255 3.681 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -39.102 -22.584 3.999 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -40.918 -22.373 5.649 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -41.537 -23.960 5.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -40.162 -24.045 7.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -39.437 -24.943 5.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -38.837 -23.405 6.382 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.979 -19.556 0.191 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.807 -19.020 -0.567 1.00 0.00 C ATOM 1073 C GLU A 71 -39.504 -17.589 -0.118 1.00 0.00 C ATOM 1074 O GLU A 71 -40.383 -16.755 -0.037 1.00 0.00 O ATOM 1075 CB GLU A 71 -40.129 -19.021 -2.063 1.00 0.00 C ATOM 1076 CG GLU A 71 -40.385 -20.455 -2.531 1.00 0.00 C ATOM 1077 CD GLU A 71 -40.683 -20.457 -4.031 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -40.026 -19.720 -4.748 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -41.566 -21.196 -4.438 1.00 0.00 O ATOM 0 H GLU A 71 -41.887 -19.396 -0.246 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.938 -19.649 -0.374 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -41.005 -18.402 -2.257 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -39.301 -18.587 -2.624 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -39.515 -21.078 -2.321 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -41.224 -20.884 -1.982 1.00 0.00 H new ATOM 1086 N VAL A 72 -38.257 -17.300 0.165 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.860 -15.927 0.599 1.00 0.00 C ATOM 1088 C VAL A 72 -36.699 -15.465 -0.279 1.00 0.00 C ATOM 1089 O VAL A 72 -35.784 -16.219 -0.543 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.407 -15.969 2.060 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -36.252 -16.961 2.209 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -36.939 -14.577 2.490 1.00 0.00 C ATOM 0 H VAL A 72 -37.488 -17.968 0.112 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.702 -15.241 0.504 1.00 0.00 H new ATOM 0 HB VAL A 72 -38.240 -16.284 2.688 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -35.930 -16.991 3.250 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -36.583 -17.954 1.903 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -35.419 -16.647 1.580 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -36.616 -14.607 3.531 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -36.106 -14.263 1.861 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -37.761 -13.868 2.385 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.721 -14.235 -0.730 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.604 -13.724 -1.590 1.00 0.00 C ATOM 1104 C VAL A 73 -35.079 -12.419 -1.009 1.00 0.00 C ATOM 1105 O VAL A 73 -35.776 -11.428 -0.918 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.092 -13.463 -3.011 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -34.888 -13.175 -3.912 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -36.850 -14.688 -3.547 1.00 0.00 C ATOM 0 H VAL A 73 -37.463 -13.561 -0.541 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.816 -14.477 -1.616 1.00 0.00 H new ATOM 0 HB VAL A 73 -36.766 -12.606 -3.005 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.231 -12.988 -4.929 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.357 -12.298 -3.541 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.217 -14.034 -3.908 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.193 -14.488 -4.562 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -36.187 -15.553 -3.552 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.709 -14.893 -2.908 1.00 0.00 H new ATOM 1118 N LYS A 74 -33.848 -12.426 -0.617 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.229 -11.203 -0.029 1.00 0.00 C ATOM 1120 C LYS A 74 -32.756 -10.277 -1.152 1.00 0.00 C ATOM 1121 O LYS A 74 -32.755 -9.071 -1.013 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.031 -11.601 0.841 1.00 0.00 C ATOM 1123 CG LYS A 74 -32.470 -12.605 1.917 1.00 0.00 C ATOM 1124 CD LYS A 74 -33.254 -11.893 3.027 1.00 0.00 C ATOM 1125 CE LYS A 74 -33.374 -12.818 4.239 1.00 0.00 C ATOM 1126 NZ LYS A 74 -34.142 -12.130 5.315 1.00 0.00 N ATOM 0 H LYS A 74 -33.228 -13.234 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 74 -33.967 -10.685 0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.251 -12.040 0.220 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.603 -10.716 1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -33.088 -13.382 1.467 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -31.596 -13.099 2.341 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -32.748 -10.970 3.309 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -34.245 -11.617 2.667 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -33.875 -13.744 3.955 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -32.383 -13.090 4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -34.224 -12.759 6.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -33.647 -11.258 5.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -35.092 -11.892 4.965 1.00 0.00 H new