USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 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= -0.822! USER MOD Single : A 52 SER OG : rot -110:sc= -0.174! USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 32:sc= 0.986 USER MOD Single : A 57 LYS NZ :NH3+ -151:sc= -1.13 (180deg=-1.87) USER MOD Single : A 58 THR OG1 : rot 15:sc= 0.481! USER MOD Single : A 60 THR OG1 : rot 14:sc= 0.47! USER MOD Single : A 61 ASN : amide:sc= -1.78 K(o=-1.8,f=-0.63) USER MOD Single : A 66 THR OG1 : rot 63:sc= 1.14 USER MOD Single : A 68 THR OG1 : rot 50:sc= 0.336 USER MOD Single : A 69 THR OG1 : rot 4:sc= 0.103 USER MOD Single : A 70 LYS NZ :NH3+ 163:sc= -1.24 (180deg=-2.29!) USER MOD Single : A 74 LYS NZ :NH3+ -147:sc= -0.335 (180deg=-1.37!) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -43.978 -9.318 1.435 1.00 0.00 N ATOM 733 CA ARG A 49 -43.606 -8.927 2.827 1.00 0.00 C ATOM 734 C ARG A 49 -42.293 -8.138 2.818 1.00 0.00 C ATOM 735 O ARG A 49 -41.352 -8.483 2.130 1.00 0.00 O ATOM 736 CB ARG A 49 -43.430 -10.192 3.668 1.00 0.00 C ATOM 737 CG ARG A 49 -44.801 -10.789 3.990 1.00 0.00 C ATOM 738 CD ARG A 49 -44.624 -12.056 4.829 1.00 0.00 C ATOM 739 NE ARG A 49 -43.900 -11.720 6.087 1.00 0.00 N ATOM 740 CZ ARG A 49 -43.896 -12.563 7.082 1.00 0.00 C ATOM 741 NH1 ARG A 49 -44.526 -13.701 6.976 1.00 0.00 N ATOM 742 NH2 ARG A 49 -43.263 -12.268 8.185 1.00 0.00 N ATOM 0 HA ARG A 49 -44.393 -8.302 3.250 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -42.824 -10.919 3.127 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -42.899 -9.957 4.590 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -45.407 -10.063 4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -45.333 -11.023 3.068 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -45.596 -12.490 5.061 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -44.067 -12.804 4.265 1.00 0.00 H new ATOM 0 HE ARG A 49 -43.407 -10.831 6.170 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -45.022 -13.931 6.115 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -44.523 -14.360 7.754 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -42.772 -11.378 8.269 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -43.260 -12.927 8.963 1.00 0.00 H new ATOM 756 N SER A 50 -42.223 -7.084 3.588 1.00 0.00 N ATOM 757 CA SER A 50 -40.974 -6.269 3.642 1.00 0.00 C ATOM 758 C SER A 50 -40.622 -5.750 2.245 1.00 0.00 C ATOM 759 O SER A 50 -41.205 -6.151 1.257 1.00 0.00 O ATOM 760 CB SER A 50 -39.825 -7.133 4.168 1.00 0.00 C ATOM 761 OG SER A 50 -40.281 -7.897 5.276 1.00 0.00 O ATOM 0 H SER A 50 -42.981 -6.751 4.184 1.00 0.00 H new ATOM 0 HA SER A 50 -41.132 -5.420 4.307 1.00 0.00 H new ATOM 0 HB2 SER A 50 -39.462 -7.794 3.381 1.00 0.00 H new ATOM 0 HB3 SER A 50 -38.988 -6.502 4.466 1.00 0.00 H new ATOM 0 HG SER A 50 -39.548 -8.453 5.614 1.00 0.00 H new ATOM 767 N CYS A 51 -39.671 -4.858 2.160 1.00 0.00 N ATOM 768 CA CYS A 51 -39.275 -4.307 0.833 1.00 0.00 C ATOM 769 C CYS A 51 -38.634 -5.414 -0.006 1.00 0.00 C ATOM 770 O CYS A 51 -38.837 -5.497 -1.201 1.00 0.00 O ATOM 771 CB CYS A 51 -38.269 -3.172 1.033 1.00 0.00 C ATOM 772 SG CYS A 51 -36.742 -3.838 1.742 1.00 0.00 S ATOM 0 H CYS A 51 -39.151 -4.487 2.955 1.00 0.00 H new ATOM 0 HA CYS A 51 -40.157 -3.925 0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -38.059 -2.686 0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -38.688 -2.412 1.693 1.00 0.00 H new ATOM 0 HG CYS A 51 -35.885 -2.875 1.910 1.00 0.00 H new ATOM 777 N SER A 52 -37.863 -6.266 0.613 1.00 0.00 N ATOM 778 CA SER A 52 -37.211 -7.371 -0.144 1.00 0.00 C ATOM 779 C SER A 52 -38.293 -8.214 -0.826 1.00 0.00 C ATOM 780 O SER A 52 -39.416 -7.776 -0.982 1.00 0.00 O ATOM 781 CB SER A 52 -36.407 -8.238 0.829 1.00 0.00 C ATOM 782 OG SER A 52 -36.010 -9.436 0.178 1.00 0.00 O ATOM 0 H SER A 52 -37.657 -6.244 1.612 1.00 0.00 H new ATOM 0 HA SER A 52 -36.540 -6.965 -0.901 1.00 0.00 H new ATOM 0 HB2 SER A 52 -35.530 -7.693 1.179 1.00 0.00 H new ATOM 0 HB3 SER A 52 -37.009 -8.471 1.708 1.00 0.00 H new ATOM 0 HG SER A 52 -36.505 -10.193 0.555 1.00 0.00 H new ATOM 788 N LYS A 53 -37.972 -9.425 -1.223 1.00 0.00 N ATOM 789 CA LYS A 53 -38.987 -10.305 -1.884 1.00 0.00 C ATOM 790 C LYS A 53 -39.134 -11.597 -1.080 1.00 0.00 C ATOM 791 O LYS A 53 -38.318 -12.493 -1.170 1.00 0.00 O ATOM 792 CB LYS A 53 -38.521 -10.645 -3.302 1.00 0.00 C ATOM 793 CG LYS A 53 -39.590 -11.487 -4.001 1.00 0.00 C ATOM 794 CD LYS A 53 -39.315 -11.520 -5.507 1.00 0.00 C ATOM 795 CE LYS A 53 -37.995 -12.248 -5.774 1.00 0.00 C ATOM 796 NZ LYS A 53 -37.919 -12.626 -7.213 1.00 0.00 N ATOM 0 H LYS A 53 -37.047 -9.841 -1.116 1.00 0.00 H new ATOM 0 HA LYS A 53 -39.945 -9.787 -1.928 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -38.337 -9.730 -3.865 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -37.579 -11.191 -3.266 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -39.590 -12.500 -3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -40.578 -11.069 -3.811 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -40.131 -12.024 -6.025 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -39.268 -10.505 -5.900 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -37.154 -11.607 -5.510 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -37.925 -13.138 -5.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -37.022 -13.121 -7.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -38.714 -13.253 -7.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -37.967 -11.769 -7.800 1.00 0.00 H new ATOM 810 N VAL A 54 -40.182 -11.697 -0.301 1.00 0.00 N ATOM 811 CA VAL A 54 -40.422 -12.927 0.516 1.00 0.00 C ATOM 812 C VAL A 54 -41.854 -13.407 0.277 1.00 0.00 C ATOM 813 O VAL A 54 -42.807 -12.712 0.573 1.00 0.00 O ATOM 814 CB VAL A 54 -40.232 -12.597 1.999 1.00 0.00 C ATOM 815 CG1 VAL A 54 -40.645 -13.801 2.850 1.00 0.00 C ATOM 816 CG2 VAL A 54 -38.760 -12.270 2.261 1.00 0.00 C ATOM 0 H VAL A 54 -40.890 -10.970 -0.195 1.00 0.00 H new ATOM 0 HA VAL A 54 -39.718 -13.708 0.229 1.00 0.00 H new ATOM 0 HB VAL A 54 -40.850 -11.739 2.262 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -40.509 -13.564 3.905 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.693 -14.037 2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -40.028 -14.660 2.588 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -38.622 -12.035 3.316 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -38.144 -13.130 1.997 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -38.465 -11.413 1.656 1.00 0.00 H new ATOM 826 N ILE A 55 -42.013 -14.594 -0.258 1.00 0.00 N ATOM 827 CA ILE A 55 -43.382 -15.142 -0.526 1.00 0.00 C ATOM 828 C ILE A 55 -43.500 -16.533 0.114 1.00 0.00 C ATOM 829 O ILE A 55 -42.638 -17.379 -0.034 1.00 0.00 O ATOM 830 CB ILE A 55 -43.631 -15.228 -2.058 1.00 0.00 C ATOM 831 CG1 ILE A 55 -42.303 -15.362 -2.824 1.00 0.00 C ATOM 832 CG2 ILE A 55 -44.342 -13.958 -2.542 1.00 0.00 C ATOM 833 CD1 ILE A 55 -41.609 -16.681 -2.467 1.00 0.00 C ATOM 0 H ILE A 55 -41.246 -15.212 -0.523 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.133 -14.481 -0.093 1.00 0.00 H new ATOM 0 HB ILE A 55 -44.248 -16.106 -2.248 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -42.489 -15.321 -3.897 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -41.650 -14.523 -2.582 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -44.514 -14.024 -3.616 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -45.298 -13.857 -2.027 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -43.721 -13.089 -2.327 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -40.672 -16.760 -3.018 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -41.405 -16.706 -1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -42.257 -17.516 -2.733 1.00 0.00 H new ATOM 845 N THR A 56 -44.570 -16.767 0.836 1.00 0.00 N ATOM 846 CA THR A 56 -44.775 -18.090 1.499 1.00 0.00 C ATOM 847 C THR A 56 -46.165 -18.612 1.156 1.00 0.00 C ATOM 848 O THR A 56 -47.165 -18.049 1.554 1.00 0.00 O ATOM 849 CB THR A 56 -44.651 -17.926 3.016 1.00 0.00 C ATOM 850 OG1 THR A 56 -45.696 -17.086 3.487 1.00 0.00 O ATOM 851 CG2 THR A 56 -43.298 -17.301 3.357 1.00 0.00 C ATOM 0 H THR A 56 -45.316 -16.090 0.994 1.00 0.00 H new ATOM 0 HA THR A 56 -44.022 -18.796 1.149 1.00 0.00 H new ATOM 0 HB THR A 56 -44.726 -18.903 3.494 1.00 0.00 H new ATOM 0 HG1 THR A 56 -46.490 -17.205 2.925 1.00 0.00 H new ATOM 0 HG21 THR A 56 -43.213 -17.185 4.437 1.00 0.00 H new ATOM 0 HG22 THR A 56 -42.498 -17.947 2.997 1.00 0.00 H new ATOM 0 HG23 THR A 56 -43.218 -16.324 2.880 1.00 0.00 H new ATOM 859 N LYS A 57 -46.228 -19.706 0.439 1.00 0.00 N ATOM 860 CA LYS A 57 -47.575 -20.311 0.078 1.00 0.00 C ATOM 861 C LYS A 57 -47.593 -21.783 0.486 1.00 0.00 C ATOM 862 O LYS A 57 -46.867 -22.595 -0.053 1.00 0.00 O ATOM 863 CB LYS A 57 -47.897 -20.184 -1.438 1.00 0.00 C ATOM 864 CG LYS A 57 -49.406 -20.366 -1.646 1.00 0.00 C ATOM 865 CD LYS A 57 -49.695 -20.627 -3.127 1.00 0.00 C ATOM 866 CE LYS A 57 -49.117 -19.489 -3.972 1.00 0.00 C ATOM 867 NZ LYS A 57 -49.405 -18.185 -3.310 1.00 0.00 N ATOM 0 H LYS A 57 -45.418 -20.214 0.084 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.341 -19.755 0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.581 -19.209 -1.809 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -47.346 -20.935 -2.004 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -49.768 -21.198 -1.043 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -49.939 -19.475 -1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -49.257 -21.578 -3.431 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -50.770 -20.704 -3.290 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -48.041 -19.619 -4.090 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -49.552 -19.506 -4.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -49.480 -17.439 -4.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -50.301 -18.252 -2.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -48.635 -17.953 -2.651 1.00 0.00 H new ATOM 881 N THR A 58 -48.421 -22.132 1.441 1.00 0.00 N ATOM 882 CA THR A 58 -48.509 -23.553 1.909 1.00 0.00 C ATOM 883 C THR A 58 -49.930 -24.074 1.689 1.00 0.00 C ATOM 884 O THR A 58 -50.895 -23.431 2.053 1.00 0.00 O ATOM 885 CB THR A 58 -48.178 -23.610 3.401 1.00 0.00 C ATOM 886 OG1 THR A 58 -49.219 -22.983 4.139 1.00 0.00 O ATOM 887 CG2 THR A 58 -46.857 -22.886 3.661 1.00 0.00 C ATOM 0 H THR A 58 -49.047 -21.486 1.922 1.00 0.00 H new ATOM 0 HA THR A 58 -47.804 -24.168 1.349 1.00 0.00 H new ATOM 0 HB THR A 58 -48.086 -24.650 3.714 1.00 0.00 H new ATOM 0 HG1 THR A 58 -50.004 -22.867 3.564 1.00 0.00 H new ATOM 0 HG21 THR A 58 -46.623 -22.928 4.725 1.00 0.00 H new ATOM 0 HG22 THR A 58 -46.060 -23.368 3.095 1.00 0.00 H new ATOM 0 HG23 THR A 58 -46.945 -21.845 3.349 1.00 0.00 H new ATOM 895 N VAL A 59 -50.067 -25.244 1.111 1.00 0.00 N ATOM 896 CA VAL A 59 -51.432 -25.828 0.880 1.00 0.00 C ATOM 897 C VAL A 59 -51.449 -27.287 1.341 1.00 0.00 C ATOM 898 O VAL A 59 -50.704 -28.113 0.854 1.00 0.00 O ATOM 899 CB VAL A 59 -51.824 -25.734 -0.606 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.453 -24.350 -1.151 1.00 0.00 C ATOM 901 CG2 VAL A 59 -51.113 -26.820 -1.434 1.00 0.00 C ATOM 0 H VAL A 59 -49.292 -25.823 0.788 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.160 -25.258 1.457 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.900 -25.887 -0.687 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.732 -24.287 -2.203 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -51.984 -23.583 -0.588 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.379 -24.195 -1.050 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.407 -26.731 -2.480 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -50.034 -26.694 -1.349 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.394 -27.805 -1.060 1.00 0.00 H new ATOM 911 N THR A 60 -52.303 -27.599 2.283 1.00 0.00 N ATOM 912 CA THR A 60 -52.403 -29.000 2.808 1.00 0.00 C ATOM 913 C THR A 60 -53.724 -29.624 2.352 1.00 0.00 C ATOM 914 O THR A 60 -54.770 -29.016 2.463 1.00 0.00 O ATOM 915 CB THR A 60 -52.366 -28.968 4.338 1.00 0.00 C ATOM 916 OG1 THR A 60 -53.558 -28.367 4.826 1.00 0.00 O ATOM 917 CG2 THR A 60 -51.157 -28.157 4.806 1.00 0.00 C ATOM 0 H THR A 60 -52.944 -26.936 2.718 1.00 0.00 H new ATOM 0 HA THR A 60 -51.569 -29.591 2.429 1.00 0.00 H new ATOM 0 HB THR A 60 -52.287 -29.986 4.720 1.00 0.00 H new ATOM 0 HG1 THR A 60 -54.215 -28.307 4.101 1.00 0.00 H new ATOM 0 HG21 THR A 60 -51.133 -28.136 5.896 1.00 0.00 H new ATOM 0 HG22 THR A 60 -50.243 -28.618 4.432 1.00 0.00 H new ATOM 0 HG23 THR A 60 -51.232 -27.139 4.425 1.00 0.00 H new ATOM 925 N ASN A 61 -53.690 -30.837 1.844 1.00 0.00 N ATOM 926 CA ASN A 61 -54.962 -31.505 1.383 1.00 0.00 C ATOM 927 C ASN A 61 -54.980 -32.976 1.860 1.00 0.00 C ATOM 928 O ASN A 61 -54.006 -33.468 2.393 1.00 0.00 O ATOM 929 CB ASN A 61 -55.076 -31.435 -0.152 1.00 0.00 C ATOM 930 CG ASN A 61 -56.521 -31.718 -0.567 1.00 0.00 C ATOM 931 OD1 ASN A 61 -57.342 -30.822 -0.603 1.00 0.00 O ATOM 932 ND2 ASN A 61 -56.869 -32.935 -0.883 1.00 0.00 N ATOM 0 H ASN A 61 -52.843 -31.393 1.728 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.816 -30.983 1.814 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -54.770 -30.450 -0.506 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -54.405 -32.161 -0.611 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -57.830 -33.135 -1.160 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -56.180 -33.687 -0.853 1.00 0.00 H new ATOM 939 N ALA A 62 -56.097 -33.665 1.722 1.00 0.00 N ATOM 940 CA ALA A 62 -56.191 -35.073 2.221 1.00 0.00 C ATOM 941 C ALA A 62 -55.228 -36.025 1.498 1.00 0.00 C ATOM 942 O ALA A 62 -54.646 -36.897 2.113 1.00 0.00 O ATOM 943 CB ALA A 62 -57.623 -35.574 2.023 1.00 0.00 C ATOM 0 H ALA A 62 -56.946 -33.307 1.284 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.914 -35.065 3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.703 -36.600 2.383 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -58.311 -34.939 2.581 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.877 -35.541 0.963 1.00 0.00 H new ATOM 949 N ASP A 63 -55.068 -35.908 0.208 1.00 0.00 N ATOM 950 CA ASP A 63 -54.163 -36.854 -0.507 1.00 0.00 C ATOM 951 C ASP A 63 -52.713 -36.599 -0.102 1.00 0.00 C ATOM 952 O ASP A 63 -51.797 -37.204 -0.624 1.00 0.00 O ATOM 953 CB ASP A 63 -54.311 -36.652 -2.016 1.00 0.00 C ATOM 954 CG ASP A 63 -54.010 -35.193 -2.369 1.00 0.00 C ATOM 955 OD1 ASP A 63 -54.495 -34.323 -1.666 1.00 0.00 O ATOM 956 OD2 ASP A 63 -53.299 -34.973 -3.335 1.00 0.00 O ATOM 0 H ASP A 63 -55.520 -35.206 -0.378 1.00 0.00 H new ATOM 0 HA ASP A 63 -54.433 -37.876 -0.242 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -53.630 -37.314 -2.551 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -55.322 -36.912 -2.331 1.00 0.00 H new ATOM 961 N GLY A 64 -52.495 -35.721 0.835 1.00 0.00 N ATOM 962 CA GLY A 64 -51.102 -35.442 1.289 1.00 0.00 C ATOM 963 C GLY A 64 -50.500 -34.302 0.461 1.00 0.00 C ATOM 964 O GLY A 64 -49.324 -34.015 0.566 1.00 0.00 O ATOM 0 H GLY A 64 -53.221 -35.183 1.308 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -51.102 -35.175 2.346 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.491 -36.339 1.187 1.00 0.00 H new ATOM 968 N ARG A 65 -51.282 -33.634 -0.353 1.00 0.00 N ATOM 969 CA ARG A 65 -50.709 -32.515 -1.145 1.00 0.00 C ATOM 970 C ARG A 65 -50.278 -31.422 -0.170 1.00 0.00 C ATOM 971 O ARG A 65 -50.962 -30.436 0.020 1.00 0.00 O ATOM 972 CB ARG A 65 -51.759 -31.965 -2.118 1.00 0.00 C ATOM 973 CG ARG A 65 -51.067 -31.124 -3.196 1.00 0.00 C ATOM 974 CD ARG A 65 -52.097 -30.668 -4.230 1.00 0.00 C ATOM 975 NE ARG A 65 -53.137 -29.835 -3.563 1.00 0.00 N ATOM 976 CZ ARG A 65 -53.934 -29.091 -4.280 1.00 0.00 C ATOM 977 NH1 ARG A 65 -53.817 -29.072 -5.580 1.00 0.00 N ATOM 978 NH2 ARG A 65 -54.848 -28.364 -3.698 1.00 0.00 N ATOM 0 H ARG A 65 -52.275 -33.815 -0.498 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.856 -32.863 -1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -52.308 -32.786 -2.579 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -52.486 -31.358 -1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -50.584 -30.258 -2.742 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -50.284 -31.708 -3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -51.608 -30.095 -5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -52.559 -31.534 -4.705 1.00 0.00 H new ATOM 0 HE ARG A 65 -53.226 -29.846 -2.547 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -53.102 -29.639 -6.036 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -54.440 -28.490 -6.140 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -54.940 -28.377 -2.682 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -55.471 -27.783 -4.259 1.00 0.00 H new ATOM 992 N THR A 66 -49.144 -31.603 0.459 1.00 0.00 N ATOM 993 CA THR A 66 -48.640 -30.602 1.443 1.00 0.00 C ATOM 994 C THR A 66 -47.421 -29.908 0.849 1.00 0.00 C ATOM 995 O THR A 66 -46.295 -30.211 1.187 1.00 0.00 O ATOM 996 CB THR A 66 -48.247 -31.323 2.735 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.164 -32.205 2.473 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.444 -32.122 3.261 1.00 0.00 C ATOM 0 H THR A 66 -48.539 -32.414 0.329 1.00 0.00 H new ATOM 0 HA THR A 66 -49.412 -29.865 1.664 1.00 0.00 H new ATOM 0 HB THR A 66 -47.946 -30.590 3.483 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.382 -31.687 2.188 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.163 -32.635 4.181 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.274 -31.444 3.462 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.748 -32.856 2.515 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.637 -28.984 -0.048 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.489 -28.277 -0.681 1.00 0.00 C ATOM 1008 C GLU A 67 -46.188 -27.001 0.106 1.00 0.00 C ATOM 1009 O GLU A 67 -47.024 -26.128 0.239 1.00 0.00 O ATOM 1010 CB GLU A 67 -46.852 -27.915 -2.127 1.00 0.00 C ATOM 1011 CG GLU A 67 -45.588 -27.541 -2.908 1.00 0.00 C ATOM 1012 CD GLU A 67 -45.045 -26.203 -2.399 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -45.848 -25.360 -2.036 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -43.835 -26.046 -2.382 1.00 0.00 O ATOM 0 H GLU A 67 -48.559 -28.689 -0.369 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.611 -28.923 -0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.350 -28.757 -2.607 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -47.555 -27.082 -2.136 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -44.833 -28.319 -2.792 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -45.813 -27.472 -3.972 1.00 0.00 H new ATOM 1021 N THR A 68 -45.001 -26.891 0.637 1.00 0.00 N ATOM 1022 CA THR A 68 -44.631 -25.684 1.428 1.00 0.00 C ATOM 1023 C THR A 68 -43.823 -24.728 0.558 1.00 0.00 C ATOM 1024 O THR A 68 -42.680 -24.982 0.234 1.00 0.00 O ATOM 1025 CB THR A 68 -43.783 -26.131 2.617 1.00 0.00 C ATOM 1026 OG1 THR A 68 -42.805 -27.061 2.172 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.679 -26.793 3.664 1.00 0.00 C ATOM 0 H THR A 68 -44.265 -27.593 0.556 1.00 0.00 H new ATOM 0 HA THR A 68 -45.529 -25.173 1.775 1.00 0.00 H new ATOM 0 HB THR A 68 -43.290 -25.266 3.060 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.342 -26.698 1.388 1.00 0.00 H new ATOM 0 HG21 THR A 68 -44.073 -27.112 4.512 1.00 0.00 H new ATOM 0 HG22 THR A 68 -45.431 -26.080 4.003 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.173 -27.660 3.225 1.00 0.00 H new ATOM 1035 N THR A 69 -44.403 -23.611 0.200 1.00 0.00 N ATOM 1036 CA THR A 69 -43.667 -22.612 -0.623 1.00 0.00 C ATOM 1037 C THR A 69 -43.104 -21.566 0.335 1.00 0.00 C ATOM 1038 O THR A 69 -42.857 -20.434 -0.025 1.00 0.00 O ATOM 1039 CB THR A 69 -44.625 -21.965 -1.632 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.465 -22.965 -2.190 1.00 0.00 O ATOM 1041 CG2 THR A 69 -43.825 -21.291 -2.750 1.00 0.00 C ATOM 0 H THR A 69 -45.358 -23.349 0.445 1.00 0.00 H new ATOM 0 HA THR A 69 -42.860 -23.081 -1.186 1.00 0.00 H new ATOM 0 HB THR A 69 -45.232 -21.216 -1.123 1.00 0.00 H new ATOM 0 HG1 THR A 69 -45.283 -23.825 -1.756 1.00 0.00 H new ATOM 0 HG21 THR A 69 -44.511 -20.834 -3.463 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.180 -20.523 -2.324 1.00 0.00 H new ATOM 0 HG23 THR A 69 -43.214 -22.036 -3.260 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.898 -21.965 1.565 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.330 -21.022 2.579 1.00 0.00 C ATOM 1051 C LYS A 70 -40.904 -20.675 2.162 1.00 0.00 C ATOM 1052 O LYS A 70 -39.950 -21.101 2.783 1.00 0.00 O ATOM 1053 CB LYS A 70 -42.303 -21.665 3.972 1.00 0.00 C ATOM 1054 CG LYS A 70 -43.680 -22.264 4.291 1.00 0.00 C ATOM 1055 CD LYS A 70 -43.733 -22.753 5.757 1.00 0.00 C ATOM 1056 CE LYS A 70 -43.308 -24.224 5.847 1.00 0.00 C ATOM 1057 NZ LYS A 70 -41.915 -24.379 5.342 1.00 0.00 N ATOM 0 H LYS A 70 -43.098 -22.903 1.912 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.953 -20.129 2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.540 -22.442 4.010 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -42.037 -20.920 4.722 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -44.456 -21.517 4.123 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -43.886 -23.095 3.617 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -43.077 -22.140 6.375 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -44.743 -22.635 6.150 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -43.370 -24.568 6.880 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -43.987 -24.845 5.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -41.529 -25.290 5.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -41.917 -24.350 4.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -41.325 -23.605 5.709 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.750 -19.921 1.100 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.381 -19.555 0.616 1.00 0.00 C ATOM 1073 C GLU A 71 -39.121 -18.067 0.855 1.00 0.00 C ATOM 1074 O GLU A 71 -40.036 -17.270 0.922 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.284 -19.845 -0.883 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.512 -21.338 -1.130 1.00 0.00 C ATOM 1077 CD GLU A 71 -39.365 -21.636 -2.622 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -39.737 -20.787 -3.415 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -38.883 -22.708 -2.948 1.00 0.00 O ATOM 0 H GLU A 71 -41.517 -19.542 0.545 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.641 -20.141 1.160 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.025 -19.258 -1.426 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.305 -19.549 -1.259 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -38.794 -21.926 -0.558 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.505 -21.627 -0.787 1.00 0.00 H new ATOM 1086 N VAL A 72 -37.871 -17.687 0.969 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.515 -16.254 1.187 1.00 0.00 C ATOM 1088 C VAL A 72 -36.485 -15.858 0.133 1.00 0.00 C ATOM 1089 O VAL A 72 -35.543 -16.584 -0.115 1.00 0.00 O ATOM 1090 CB VAL A 72 -36.906 -16.084 2.582 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -37.890 -16.591 3.638 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -35.606 -16.888 2.672 1.00 0.00 C ATOM 0 H VAL A 72 -37.073 -18.320 0.919 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.403 -15.626 1.108 1.00 0.00 H new ATOM 0 HB VAL A 72 -36.697 -15.029 2.758 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -37.454 -16.469 4.630 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -38.816 -16.020 3.576 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -38.101 -17.646 3.462 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -35.172 -16.768 3.664 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -35.817 -17.942 2.494 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -34.902 -16.527 1.922 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.647 -14.717 -0.490 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.660 -14.278 -1.532 1.00 0.00 C ATOM 1104 C VAL A 73 -35.201 -12.861 -1.227 1.00 0.00 C ATOM 1105 O VAL A 73 -35.967 -11.918 -1.246 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.301 -14.296 -2.917 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -35.213 -14.089 -3.975 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -37.005 -15.639 -3.162 1.00 0.00 C ATOM 0 H VAL A 73 -37.418 -14.070 -0.324 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.813 -14.964 -1.518 1.00 0.00 H new ATOM 0 HB VAL A 73 -37.039 -13.497 -2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.664 -14.101 -4.967 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.723 -13.129 -3.810 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.477 -14.889 -3.901 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.457 -15.637 -4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -36.278 -16.448 -3.097 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.780 -15.786 -2.410 1.00 0.00 H new ATOM 1118 N LYS A 74 -33.950 -12.716 -0.950 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.393 -11.370 -0.639 1.00 0.00 C ATOM 1120 C LYS A 74 -33.768 -10.395 -1.756 1.00 0.00 C ATOM 1121 O LYS A 74 -34.396 -10.763 -2.729 1.00 0.00 O ATOM 1122 CB LYS A 74 -31.867 -11.460 -0.537 1.00 0.00 C ATOM 1123 CG LYS A 74 -31.319 -12.224 -1.749 1.00 0.00 C ATOM 1124 CD LYS A 74 -29.784 -12.309 -1.674 1.00 0.00 C ATOM 1125 CE LYS A 74 -29.151 -11.038 -2.256 1.00 0.00 C ATOM 1126 NZ LYS A 74 -29.600 -10.858 -3.665 1.00 0.00 N ATOM 0 H LYS A 74 -33.272 -13.478 -0.923 1.00 0.00 H new ATOM 0 HA LYS A 74 -33.802 -11.017 0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.435 -10.460 -0.498 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.582 -11.967 0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -31.745 -13.227 -1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -31.618 -11.723 -2.670 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -29.470 -12.438 -0.638 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -29.434 -13.182 -2.224 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -29.436 -10.171 -1.659 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -28.064 -11.109 -2.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -28.839 -10.415 -4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -29.832 -11.785 -4.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -30.443 -10.249 -3.686 1.00 0.00 H new