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 Set 1.1: A 68 THR OG1 : rot 120:sc= 0.396 USER MOD Set 1.2: A 70 LYS NZ :NH3+ -163:sc= -0.654! (180deg=-2.49!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot 180:sc= -0.568 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= -0.0177 USER MOD Single : A 57 LYS NZ :NH3+ 171:sc= -3.38 (180deg=-3.75!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 18:sc= 0.823 USER MOD Single : A 61 ASN : amide:sc= -5.35! C(o=-5.3!,f=-12!) USER MOD Single : A 66 THR OG1 : rot -7:sc= 0.996 USER MOD Single : A 69 THR OG1 : rot -85:sc= -4.69! USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -44.398 -9.236 0.228 1.00 0.00 N ATOM 733 CA ARG A 49 -43.727 -7.971 0.675 1.00 0.00 C ATOM 734 C ARG A 49 -43.250 -7.173 -0.542 1.00 0.00 C ATOM 735 O ARG A 49 -42.619 -7.702 -1.437 1.00 0.00 O ATOM 736 CB ARG A 49 -42.523 -8.312 1.555 1.00 0.00 C ATOM 737 CG ARG A 49 -42.017 -7.033 2.237 1.00 0.00 C ATOM 738 CD ARG A 49 -40.781 -7.339 3.114 1.00 0.00 C ATOM 739 NE ARG A 49 -40.905 -6.638 4.433 1.00 0.00 N ATOM 740 CZ ARG A 49 -41.251 -5.376 4.504 1.00 0.00 C ATOM 741 NH1 ARG A 49 -41.384 -4.665 3.419 1.00 0.00 N ATOM 742 NH2 ARG A 49 -41.428 -4.818 5.670 1.00 0.00 N ATOM 0 HA ARG A 49 -44.441 -7.373 1.242 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -42.804 -9.052 2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -41.730 -8.755 0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -41.760 -6.289 1.483 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -42.809 -6.604 2.851 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -40.693 -8.414 3.271 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -39.873 -7.015 2.604 1.00 0.00 H new ATOM 0 HE ARG A 49 -40.716 -7.154 5.293 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -41.218 -5.091 2.507 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -41.654 -3.683 3.482 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -41.297 -5.364 6.522 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -41.697 -3.836 5.730 1.00 0.00 H new ATOM 756 N SER A 50 -43.553 -5.902 -0.585 1.00 0.00 N ATOM 757 CA SER A 50 -43.126 -5.064 -1.743 1.00 0.00 C ATOM 758 C SER A 50 -41.608 -4.853 -1.713 1.00 0.00 C ATOM 759 O SER A 50 -40.918 -5.147 -2.667 1.00 0.00 O ATOM 760 CB SER A 50 -43.828 -3.708 -1.672 1.00 0.00 C ATOM 761 OG SER A 50 -45.233 -3.909 -1.624 1.00 0.00 O ATOM 0 H SER A 50 -44.080 -5.407 0.135 1.00 0.00 H new ATOM 0 HA SER A 50 -43.395 -5.573 -2.669 1.00 0.00 H new ATOM 0 HB2 SER A 50 -43.497 -3.160 -0.790 1.00 0.00 H new ATOM 0 HB3 SER A 50 -43.565 -3.103 -2.540 1.00 0.00 H new ATOM 0 HG SER A 50 -45.686 -3.041 -1.577 1.00 0.00 H new ATOM 767 N CYS A 51 -41.084 -4.338 -0.630 1.00 0.00 N ATOM 768 CA CYS A 51 -39.610 -4.104 -0.552 1.00 0.00 C ATOM 769 C CYS A 51 -38.873 -5.422 -0.806 1.00 0.00 C ATOM 770 O CYS A 51 -38.836 -5.918 -1.914 1.00 0.00 O ATOM 771 CB CYS A 51 -39.244 -3.571 0.835 1.00 0.00 C ATOM 772 SG CYS A 51 -37.469 -3.210 0.889 1.00 0.00 S ATOM 0 H CYS A 51 -41.611 -4.070 0.201 1.00 0.00 H new ATOM 0 HA CYS A 51 -39.319 -3.372 -1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -39.817 -2.670 1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -39.501 -4.305 1.599 1.00 0.00 H new ATOM 0 HG CYS A 51 -37.154 -2.755 2.065 1.00 0.00 H new ATOM 777 N SER A 52 -38.290 -6.003 0.208 1.00 0.00 N ATOM 778 CA SER A 52 -37.573 -7.293 0.002 1.00 0.00 C ATOM 779 C SER A 52 -38.510 -8.257 -0.726 1.00 0.00 C ATOM 780 O SER A 52 -39.699 -8.019 -0.809 1.00 0.00 O ATOM 781 CB SER A 52 -37.176 -7.885 1.355 1.00 0.00 C ATOM 782 OG SER A 52 -36.217 -8.916 1.152 1.00 0.00 O ATOM 0 H SER A 52 -38.279 -5.643 1.162 1.00 0.00 H new ATOM 0 HA SER A 52 -36.672 -7.129 -0.589 1.00 0.00 H new ATOM 0 HB2 SER A 52 -36.762 -7.108 1.998 1.00 0.00 H new ATOM 0 HB3 SER A 52 -38.054 -8.284 1.863 1.00 0.00 H new ATOM 0 HG SER A 52 -35.959 -9.297 2.017 1.00 0.00 H new ATOM 788 N LYS A 53 -37.995 -9.340 -1.253 1.00 0.00 N ATOM 789 CA LYS A 53 -38.872 -10.315 -1.977 1.00 0.00 C ATOM 790 C LYS A 53 -39.045 -11.575 -1.128 1.00 0.00 C ATOM 791 O LYS A 53 -38.195 -12.442 -1.108 1.00 0.00 O ATOM 792 CB LYS A 53 -38.214 -10.688 -3.313 1.00 0.00 C ATOM 793 CG LYS A 53 -38.378 -9.535 -4.325 1.00 0.00 C ATOM 794 CD LYS A 53 -39.727 -9.651 -5.064 1.00 0.00 C ATOM 795 CE LYS A 53 -39.585 -10.570 -6.284 1.00 0.00 C ATOM 796 NZ LYS A 53 -40.934 -10.840 -6.859 1.00 0.00 N ATOM 0 H LYS A 53 -37.007 -9.592 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 53 -39.848 -9.864 -2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -37.156 -10.900 -3.159 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -38.667 -11.597 -3.709 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -38.322 -8.578 -3.807 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -37.560 -9.556 -5.045 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -40.487 -10.045 -4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -40.063 -8.663 -5.380 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -38.945 -10.103 -7.033 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -39.107 -11.506 -5.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -40.840 -11.463 -7.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -41.530 -11.302 -6.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -41.374 -9.943 -7.149 1.00 0.00 H new ATOM 810 N VAL A 54 -40.153 -11.682 -0.437 1.00 0.00 N ATOM 811 CA VAL A 54 -40.420 -12.885 0.411 1.00 0.00 C ATOM 812 C VAL A 54 -41.811 -13.434 0.074 1.00 0.00 C ATOM 813 O VAL A 54 -42.815 -12.782 0.280 1.00 0.00 O ATOM 814 CB VAL A 54 -40.344 -12.491 1.894 1.00 0.00 C ATOM 815 CG1 VAL A 54 -41.570 -11.655 2.295 1.00 0.00 C ATOM 816 CG2 VAL A 54 -40.279 -13.758 2.753 1.00 0.00 C ATOM 0 H VAL A 54 -40.892 -10.979 -0.424 1.00 0.00 H new ATOM 0 HA VAL A 54 -39.675 -13.656 0.215 1.00 0.00 H new ATOM 0 HB VAL A 54 -39.448 -11.891 2.054 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -41.498 -11.386 3.349 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.606 -10.749 1.690 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -42.477 -12.237 2.131 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -40.225 -13.481 3.806 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -41.171 -14.360 2.581 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.394 -14.335 2.484 1.00 0.00 H new ATOM 826 N ILE A 55 -41.867 -14.627 -0.452 1.00 0.00 N ATOM 827 CA ILE A 55 -43.176 -15.255 -0.824 1.00 0.00 C ATOM 828 C ILE A 55 -43.270 -16.638 -0.173 1.00 0.00 C ATOM 829 O ILE A 55 -42.470 -17.516 -0.440 1.00 0.00 O ATOM 830 CB ILE A 55 -43.260 -15.416 -2.350 1.00 0.00 C ATOM 831 CG1 ILE A 55 -42.825 -14.118 -3.063 1.00 0.00 C ATOM 832 CG2 ILE A 55 -44.692 -15.776 -2.744 1.00 0.00 C ATOM 833 CD1 ILE A 55 -43.842 -12.987 -2.840 1.00 0.00 C ATOM 0 H ILE A 55 -41.050 -15.206 -0.644 1.00 0.00 H new ATOM 0 HA ILE A 55 -43.992 -14.620 -0.479 1.00 0.00 H new ATOM 0 HB ILE A 55 -42.585 -16.215 -2.657 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -41.847 -13.808 -2.693 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -42.717 -14.307 -4.131 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -44.754 -15.891 -3.826 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -44.977 -16.712 -2.263 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -45.368 -14.983 -2.424 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -43.505 -12.088 -3.356 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -44.813 -13.288 -3.233 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -43.930 -12.782 -1.773 1.00 0.00 H new ATOM 845 N THR A 56 -44.243 -16.837 0.683 1.00 0.00 N ATOM 846 CA THR A 56 -44.409 -18.156 1.364 1.00 0.00 C ATOM 847 C THR A 56 -45.858 -18.620 1.208 1.00 0.00 C ATOM 848 O THR A 56 -46.764 -18.046 1.778 1.00 0.00 O ATOM 849 CB THR A 56 -44.058 -17.995 2.856 1.00 0.00 C ATOM 850 OG1 THR A 56 -42.645 -18.018 3.005 1.00 0.00 O ATOM 851 CG2 THR A 56 -44.673 -19.128 3.700 1.00 0.00 C ATOM 0 H THR A 56 -44.935 -16.134 0.940 1.00 0.00 H new ATOM 0 HA THR A 56 -43.748 -18.899 0.918 1.00 0.00 H new ATOM 0 HB THR A 56 -44.465 -17.046 3.206 1.00 0.00 H new ATOM 0 HG1 THR A 56 -42.414 -17.914 3.952 1.00 0.00 H new ATOM 0 HG21 THR A 56 -44.408 -18.986 4.748 1.00 0.00 H new ATOM 0 HG22 THR A 56 -45.758 -19.112 3.595 1.00 0.00 H new ATOM 0 HG23 THR A 56 -44.289 -20.088 3.355 1.00 0.00 H new ATOM 859 N LYS A 57 -46.074 -19.678 0.460 1.00 0.00 N ATOM 860 CA LYS A 57 -47.478 -20.217 0.284 1.00 0.00 C ATOM 861 C LYS A 57 -47.509 -21.685 0.726 1.00 0.00 C ATOM 862 O LYS A 57 -46.902 -22.539 0.113 1.00 0.00 O ATOM 863 CB LYS A 57 -47.955 -20.090 -1.188 1.00 0.00 C ATOM 864 CG LYS A 57 -47.227 -18.931 -1.875 1.00 0.00 C ATOM 865 CD LYS A 57 -47.756 -18.782 -3.304 1.00 0.00 C ATOM 866 CE LYS A 57 -47.010 -17.653 -4.015 1.00 0.00 C ATOM 867 NZ LYS A 57 -45.598 -18.066 -4.259 1.00 0.00 N ATOM 0 H LYS A 57 -45.348 -20.194 -0.037 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.158 -19.628 0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.762 -21.020 -1.723 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -49.032 -19.923 -1.217 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.383 -18.007 -1.318 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -46.153 -19.117 -1.889 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -47.626 -19.717 -3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -48.825 -18.570 -3.286 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -47.500 -17.418 -4.960 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -47.036 -16.748 -3.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -45.133 -17.367 -4.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -45.091 -18.122 -3.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -45.584 -18.997 -4.722 1.00 0.00 H new ATOM 881 N THR A 58 -48.213 -21.978 1.792 1.00 0.00 N ATOM 882 CA THR A 58 -48.294 -23.386 2.298 1.00 0.00 C ATOM 883 C THR A 58 -49.732 -23.893 2.171 1.00 0.00 C ATOM 884 O THR A 58 -50.661 -23.274 2.651 1.00 0.00 O ATOM 885 CB THR A 58 -47.878 -23.413 3.771 1.00 0.00 C ATOM 886 OG1 THR A 58 -46.583 -22.846 3.907 1.00 0.00 O ATOM 887 CG2 THR A 58 -47.861 -24.858 4.273 1.00 0.00 C ATOM 0 H THR A 58 -48.740 -21.297 2.339 1.00 0.00 H new ATOM 0 HA THR A 58 -47.631 -24.024 1.713 1.00 0.00 H new ATOM 0 HB THR A 58 -48.591 -22.836 4.360 1.00 0.00 H new ATOM 0 HG1 THR A 58 -46.317 -22.861 4.850 1.00 0.00 H new ATOM 0 HG21 THR A 58 -47.565 -24.875 5.322 1.00 0.00 H new ATOM 0 HG22 THR A 58 -48.856 -25.291 4.170 1.00 0.00 H new ATOM 0 HG23 THR A 58 -47.150 -25.439 3.685 1.00 0.00 H new ATOM 895 N VAL A 59 -49.918 -25.027 1.540 1.00 0.00 N ATOM 896 CA VAL A 59 -51.295 -25.607 1.388 1.00 0.00 C ATOM 897 C VAL A 59 -51.262 -27.083 1.788 1.00 0.00 C ATOM 898 O VAL A 59 -50.494 -27.861 1.257 1.00 0.00 O ATOM 899 CB VAL A 59 -51.789 -25.457 -0.065 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.452 -24.056 -0.585 1.00 0.00 C ATOM 901 CG2 VAL A 59 -51.142 -26.509 -0.981 1.00 0.00 C ATOM 0 H VAL A 59 -49.172 -25.581 1.120 1.00 0.00 H new ATOM 0 HA VAL A 59 -51.986 -25.068 2.036 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.869 -25.607 -0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.803 -23.955 -1.612 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -51.940 -23.309 0.041 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.373 -23.906 -0.554 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.509 -26.380 -1.999 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -50.059 -26.387 -0.967 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.399 -27.507 -0.627 1.00 0.00 H new ATOM 911 N THR A 60 -52.088 -27.466 2.732 1.00 0.00 N ATOM 912 CA THR A 60 -52.122 -28.890 3.198 1.00 0.00 C ATOM 913 C THR A 60 -53.406 -29.569 2.714 1.00 0.00 C ATOM 914 O THR A 60 -54.499 -29.146 3.036 1.00 0.00 O ATOM 915 CB THR A 60 -52.086 -28.917 4.729 1.00 0.00 C ATOM 916 OG1 THR A 60 -53.255 -28.290 5.239 1.00 0.00 O ATOM 917 CG2 THR A 60 -50.847 -28.171 5.224 1.00 0.00 C ATOM 0 H THR A 60 -52.747 -26.847 3.205 1.00 0.00 H new ATOM 0 HA THR A 60 -51.261 -29.421 2.793 1.00 0.00 H new ATOM 0 HB THR A 60 -52.047 -29.950 5.075 1.00 0.00 H new ATOM 0 HG1 THR A 60 -53.937 -28.250 4.537 1.00 0.00 H new ATOM 0 HG21 THR A 60 -50.822 -28.190 6.314 1.00 0.00 H new ATOM 0 HG22 THR A 60 -49.951 -28.653 4.832 1.00 0.00 H new ATOM 0 HG23 THR A 60 -50.883 -27.137 4.880 1.00 0.00 H new ATOM 925 N ASN A 61 -53.277 -30.627 1.948 1.00 0.00 N ATOM 926 CA ASN A 61 -54.493 -31.363 1.431 1.00 0.00 C ATOM 927 C ASN A 61 -54.600 -32.728 2.172 1.00 0.00 C ATOM 928 O ASN A 61 -53.592 -33.319 2.506 1.00 0.00 O ATOM 929 CB ASN A 61 -54.364 -31.582 -0.097 1.00 0.00 C ATOM 930 CG ASN A 61 -53.825 -30.308 -0.756 1.00 0.00 C ATOM 931 OD1 ASN A 61 -52.969 -29.638 -0.212 1.00 0.00 O ATOM 932 ND2 ASN A 61 -54.297 -29.941 -1.915 1.00 0.00 N ATOM 0 H ASN A 61 -52.383 -31.019 1.654 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.394 -30.778 1.617 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -53.695 -32.419 -0.299 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -55.335 -31.840 -0.521 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -53.948 -29.094 -2.363 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -55.015 -30.501 -2.374 1.00 0.00 H new ATOM 939 N ALA A 62 -55.795 -33.226 2.480 1.00 0.00 N ATOM 940 CA ALA A 62 -55.906 -34.514 3.239 1.00 0.00 C ATOM 941 C ALA A 62 -55.403 -35.718 2.429 1.00 0.00 C ATOM 942 O ALA A 62 -54.918 -36.680 2.991 1.00 0.00 O ATOM 943 CB ALA A 62 -57.371 -34.747 3.613 1.00 0.00 C ATOM 0 H ALA A 62 -56.685 -32.791 2.235 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.280 -34.427 4.127 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.461 -35.682 4.166 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.723 -33.923 4.234 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.974 -34.802 2.706 1.00 0.00 H new ATOM 949 N ASP A 63 -55.525 -35.707 1.130 1.00 0.00 N ATOM 950 CA ASP A 63 -55.064 -36.886 0.340 1.00 0.00 C ATOM 951 C ASP A 63 -53.542 -37.009 0.433 1.00 0.00 C ATOM 952 O ASP A 63 -52.941 -37.876 -0.172 1.00 0.00 O ATOM 953 CB ASP A 63 -55.472 -36.705 -1.124 1.00 0.00 C ATOM 954 CG ASP A 63 -54.931 -35.373 -1.646 1.00 0.00 C ATOM 955 OD1 ASP A 63 -55.080 -34.383 -0.948 1.00 0.00 O ATOM 956 OD2 ASP A 63 -54.378 -35.364 -2.733 1.00 0.00 O ATOM 0 H ASP A 63 -55.920 -34.941 0.585 1.00 0.00 H new ATOM 0 HA ASP A 63 -55.522 -37.790 0.740 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -55.084 -37.527 -1.725 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -56.558 -36.729 -1.215 1.00 0.00 H new ATOM 961 N GLY A 64 -52.917 -36.163 1.203 1.00 0.00 N ATOM 962 CA GLY A 64 -51.431 -36.242 1.364 1.00 0.00 C ATOM 963 C GLY A 64 -50.731 -35.293 0.383 1.00 0.00 C ATOM 964 O GLY A 64 -49.518 -35.269 0.307 1.00 0.00 O ATOM 0 H GLY A 64 -53.369 -35.417 1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -51.156 -35.984 2.387 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -51.095 -37.265 1.192 1.00 0.00 H new ATOM 968 N ARG A 65 -51.464 -34.491 -0.357 1.00 0.00 N ATOM 969 CA ARG A 65 -50.798 -33.544 -1.301 1.00 0.00 C ATOM 970 C ARG A 65 -50.591 -32.217 -0.574 1.00 0.00 C ATOM 971 O ARG A 65 -51.532 -31.504 -0.291 1.00 0.00 O ATOM 972 CB ARG A 65 -51.684 -33.327 -2.533 1.00 0.00 C ATOM 973 CG ARG A 65 -50.864 -32.672 -3.647 1.00 0.00 C ATOM 974 CD ARG A 65 -51.716 -32.567 -4.914 1.00 0.00 C ATOM 975 NE ARG A 65 -50.905 -31.970 -6.013 1.00 0.00 N ATOM 976 CZ ARG A 65 -51.317 -32.059 -7.248 1.00 0.00 C ATOM 977 NH1 ARG A 65 -52.436 -32.672 -7.521 1.00 0.00 N ATOM 978 NH2 ARG A 65 -50.608 -31.535 -8.211 1.00 0.00 N ATOM 0 H ARG A 65 -52.483 -34.454 -0.346 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.841 -33.950 -1.629 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -52.086 -34.280 -2.876 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -52.535 -32.696 -2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -50.533 -31.681 -3.335 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -49.968 -33.259 -3.846 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -52.073 -33.554 -5.207 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -52.596 -31.953 -4.723 1.00 0.00 H new ATOM 0 HE ARG A 65 -50.029 -31.493 -5.800 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -52.990 -33.082 -6.769 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -52.757 -32.741 -8.487 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -49.733 -31.057 -7.998 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -50.929 -31.604 -9.177 1.00 0.00 H new ATOM 992 N THR A 66 -49.365 -31.884 -0.256 1.00 0.00 N ATOM 993 CA THR A 66 -49.085 -30.610 0.469 1.00 0.00 C ATOM 994 C THR A 66 -47.908 -29.896 -0.192 1.00 0.00 C ATOM 995 O THR A 66 -46.789 -30.366 -0.162 1.00 0.00 O ATOM 996 CB THR A 66 -48.735 -30.934 1.921 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.423 -31.474 1.982 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.736 -31.951 2.474 1.00 0.00 C ATOM 0 H THR A 66 -48.541 -32.446 -0.470 1.00 0.00 H new ATOM 0 HA THR A 66 -49.962 -29.964 0.435 1.00 0.00 H new ATOM 0 HB THR A 66 -48.780 -30.023 2.518 1.00 0.00 H new ATOM 0 HG1 THR A 66 -47.088 -31.622 1.073 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.486 -32.182 3.510 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.742 -31.534 2.428 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.694 -32.863 1.879 1.00 0.00 H new ATOM 1006 N GLU A 67 -48.155 -28.768 -0.804 1.00 0.00 N ATOM 1007 CA GLU A 67 -47.052 -28.026 -1.487 1.00 0.00 C ATOM 1008 C GLU A 67 -46.471 -26.974 -0.541 1.00 0.00 C ATOM 1009 O GLU A 67 -47.191 -26.204 0.063 1.00 0.00 O ATOM 1010 CB GLU A 67 -47.611 -27.333 -2.733 1.00 0.00 C ATOM 1011 CG GLU A 67 -48.323 -28.363 -3.613 1.00 0.00 C ATOM 1012 CD GLU A 67 -48.843 -27.682 -4.879 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -49.901 -27.076 -4.811 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -48.177 -27.777 -5.897 1.00 0.00 O ATOM 0 H GLU A 67 -49.073 -28.327 -0.861 1.00 0.00 H new ATOM 0 HA GLU A 67 -46.266 -28.726 -1.772 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -48.305 -26.544 -2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -46.804 -26.858 -3.291 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -47.637 -29.168 -3.876 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -49.150 -28.815 -3.065 1.00 0.00 H new ATOM 1021 N THR A 68 -45.166 -26.939 -0.413 1.00 0.00 N ATOM 1022 CA THR A 68 -44.505 -25.941 0.491 1.00 0.00 C ATOM 1023 C THR A 68 -43.728 -24.923 -0.351 1.00 0.00 C ATOM 1024 O THR A 68 -42.724 -25.226 -0.962 1.00 0.00 O ATOM 1025 CB THR A 68 -43.588 -26.697 1.486 1.00 0.00 C ATOM 1026 OG1 THR A 68 -43.483 -25.948 2.685 1.00 0.00 O ATOM 1027 CG2 THR A 68 -42.180 -26.934 0.918 1.00 0.00 C ATOM 0 H THR A 68 -44.524 -27.564 -0.900 1.00 0.00 H new ATOM 0 HA THR A 68 -45.248 -25.389 1.067 1.00 0.00 H new ATOM 0 HB THR A 68 -44.039 -27.672 1.673 1.00 0.00 H new ATOM 0 HG1 THR A 68 -43.820 -26.482 3.435 1.00 0.00 H new ATOM 0 HG21 THR A 68 -41.576 -27.467 1.653 1.00 0.00 H new ATOM 0 HG22 THR A 68 -42.250 -27.528 0.007 1.00 0.00 H new ATOM 0 HG23 THR A 68 -41.713 -25.976 0.691 1.00 0.00 H new ATOM 1035 N THR A 69 -44.206 -23.703 -0.386 1.00 0.00 N ATOM 1036 CA THR A 69 -43.525 -22.635 -1.169 1.00 0.00 C ATOM 1037 C THR A 69 -42.933 -21.653 -0.170 1.00 0.00 C ATOM 1038 O THR A 69 -42.787 -20.480 -0.440 1.00 0.00 O ATOM 1039 CB THR A 69 -44.538 -21.921 -2.062 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.488 -21.256 -1.250 1.00 0.00 O ATOM 1041 CG2 THR A 69 -45.250 -22.944 -2.950 1.00 0.00 C ATOM 0 H THR A 69 -45.050 -23.402 0.102 1.00 0.00 H new ATOM 0 HA THR A 69 -42.747 -23.056 -1.805 1.00 0.00 H new ATOM 0 HB THR A 69 -44.023 -21.196 -2.691 1.00 0.00 H new ATOM 0 HG1 THR A 69 -46.197 -21.883 -0.995 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.972 -22.433 -3.586 1.00 0.00 H new ATOM 0 HG22 THR A 69 -44.517 -23.458 -3.572 1.00 0.00 H new ATOM 0 HG23 THR A 69 -45.768 -23.671 -2.324 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.601 -22.148 0.993 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.001 -21.270 2.046 1.00 0.00 C ATOM 1051 C LYS A 70 -40.634 -20.787 1.563 1.00 0.00 C ATOM 1052 O LYS A 70 -39.615 -21.099 2.146 1.00 0.00 O ATOM 1053 CB LYS A 70 -41.833 -22.044 3.358 1.00 0.00 C ATOM 1054 CG LYS A 70 -43.104 -22.841 3.644 1.00 0.00 C ATOM 1055 CD LYS A 70 -43.065 -23.381 5.077 1.00 0.00 C ATOM 1056 CE LYS A 70 -41.786 -24.196 5.290 1.00 0.00 C ATOM 1057 NZ LYS A 70 -41.507 -25.012 4.074 1.00 0.00 N ATOM 0 H LYS A 70 -42.719 -23.125 1.262 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.661 -20.421 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -40.977 -22.716 3.290 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -41.632 -21.354 4.177 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -43.980 -22.207 3.508 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -43.194 -23.666 2.937 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -43.104 -22.555 5.788 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -43.940 -24.004 5.264 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -40.948 -23.530 5.494 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -41.896 -24.845 6.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -40.829 -25.765 4.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -42.392 -25.438 3.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -41.106 -24.404 3.332 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.605 -20.034 0.490 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.307 -19.531 -0.051 1.00 0.00 C ATOM 1073 C GLU A 71 -39.123 -18.065 0.344 1.00 0.00 C ATOM 1074 O GLU A 71 -40.059 -17.290 0.326 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.319 -19.644 -1.577 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.425 -21.116 -1.980 1.00 0.00 C ATOM 1077 CD GLU A 71 -39.393 -21.232 -3.506 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -38.672 -20.464 -4.123 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -40.090 -22.084 -4.030 1.00 0.00 O ATOM 0 H GLU A 71 -41.430 -19.746 -0.036 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.488 -20.124 0.357 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.158 -19.083 -1.987 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.410 -19.207 -1.992 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -38.602 -21.683 -1.544 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.349 -21.545 -1.592 1.00 0.00 H new ATOM 1086 N VAL A 72 -37.920 -17.677 0.689 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.650 -16.261 1.078 1.00 0.00 C ATOM 1088 C VAL A 72 -36.479 -15.750 0.245 1.00 0.00 C ATOM 1089 O VAL A 72 -35.488 -16.435 0.079 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.286 -16.203 2.564 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -38.399 -16.854 3.390 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -35.973 -16.954 2.801 1.00 0.00 C ATOM 0 H VAL A 72 -37.105 -18.290 0.717 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.532 -15.645 0.903 1.00 0.00 H new ATOM 0 HB VAL A 72 -37.169 -15.162 2.866 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -38.139 -16.812 4.448 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -39.335 -16.320 3.225 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -38.517 -17.894 3.086 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -35.716 -16.912 3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -36.089 -17.994 2.497 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -35.178 -16.491 2.215 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.573 -14.551 -0.270 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.449 -13.986 -1.082 1.00 0.00 C ATOM 1104 C VAL A 73 -35.111 -12.597 -0.564 1.00 0.00 C ATOM 1105 O VAL A 73 -35.909 -11.682 -0.614 1.00 0.00 O ATOM 1106 CB VAL A 73 -35.843 -13.883 -2.553 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -34.597 -13.571 -3.387 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -36.462 -15.206 -3.031 1.00 0.00 C ATOM 0 H VAL A 73 -37.380 -13.937 -0.164 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.587 -14.647 -0.994 1.00 0.00 H new ATOM 0 HB VAL A 73 -36.578 -13.087 -2.672 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -34.873 -13.496 -4.439 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.165 -12.626 -3.057 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -33.865 -14.368 -3.260 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -36.739 -15.120 -4.082 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -35.737 -16.011 -2.912 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.350 -15.427 -2.439 1.00 0.00 H new ATOM 1118 N LYS A 74 -33.932 -12.448 -0.069 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.500 -11.126 0.467 1.00 0.00 C ATOM 1120 C LYS A 74 -33.713 -10.050 -0.599 1.00 0.00 C ATOM 1121 O LYS A 74 -34.125 -10.332 -1.707 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.018 -11.188 0.842 1.00 0.00 C ATOM 1123 CG LYS A 74 -31.805 -12.275 1.897 1.00 0.00 C ATOM 1124 CD LYS A 74 -30.333 -12.303 2.311 1.00 0.00 C ATOM 1125 CE LYS A 74 -30.116 -13.406 3.349 1.00 0.00 C ATOM 1126 NZ LYS A 74 -28.684 -13.424 3.762 1.00 0.00 N ATOM 0 H LYS A 74 -33.232 -13.188 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.088 -10.882 1.352 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.417 -11.401 -0.042 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.688 -10.223 1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -32.434 -12.082 2.766 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -32.100 -13.246 1.499 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -29.702 -12.480 1.440 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -30.042 -11.337 2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -30.754 -13.235 4.216 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -30.398 -14.373 2.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -28.536 -14.173 4.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -28.085 -13.607 2.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -28.430 -12.504 4.176 1.00 0.00 H new