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 51 CYS SG : rot -119:sc= -0.478! USER MOD Set 1.2: A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -161:sc=-0.00705 (180deg=-0.142) USER MOD Single : A 56 THR OG1 : rot 8:sc= 0.931 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 17:sc= 0.191 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -0.969! C(o=-0.97!,f=-12!) USER MOD Single : A 66 THR OG1 : rot 3:sc= 0.981 USER MOD Single : A 68 THR OG1 : rot 51:sc= 0.173 USER MOD Single : A 69 THR OG1 : rot -46:sc= -6.14! USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 158:sc= -0.151 (180deg=-0.966) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -44.365 -9.200 1.281 1.00 0.00 N ATOM 733 CA ARG A 49 -43.870 -7.989 2.021 1.00 0.00 C ATOM 734 C ARG A 49 -42.870 -7.229 1.145 1.00 0.00 C ATOM 735 O ARG A 49 -41.992 -7.810 0.540 1.00 0.00 O ATOM 736 CB ARG A 49 -43.171 -8.427 3.313 1.00 0.00 C ATOM 737 CG ARG A 49 -44.056 -9.416 4.080 1.00 0.00 C ATOM 738 CD ARG A 49 -45.362 -8.738 4.510 1.00 0.00 C ATOM 739 NE ARG A 49 -45.072 -7.378 5.047 1.00 0.00 N ATOM 740 CZ ARG A 49 -46.039 -6.512 5.187 1.00 0.00 C ATOM 741 NH1 ARG A 49 -47.260 -6.837 4.859 1.00 0.00 N ATOM 742 NH2 ARG A 49 -45.787 -5.321 5.658 1.00 0.00 N ATOM 0 HA ARG A 49 -44.715 -7.344 2.261 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -42.213 -8.890 3.078 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -42.960 -7.557 3.935 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -44.276 -10.280 3.453 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -43.524 -9.786 4.957 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -46.042 -8.666 3.661 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -45.862 -9.340 5.269 1.00 0.00 H new ATOM 0 HE ARG A 49 -44.118 -7.124 5.305 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -47.459 -7.768 4.493 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -48.015 -6.160 4.969 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -44.834 -5.066 5.917 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -46.543 -4.645 5.767 1.00 0.00 H new ATOM 756 N SER A 50 -43.001 -5.932 1.070 1.00 0.00 N ATOM 757 CA SER A 50 -42.064 -5.129 0.231 1.00 0.00 C ATOM 758 C SER A 50 -40.623 -5.344 0.705 1.00 0.00 C ATOM 759 O SER A 50 -40.301 -6.345 1.315 1.00 0.00 O ATOM 760 CB SER A 50 -42.422 -3.647 0.350 1.00 0.00 C ATOM 761 OG SER A 50 -43.785 -3.463 -0.008 1.00 0.00 O ATOM 0 H SER A 50 -43.718 -5.392 1.555 1.00 0.00 H new ATOM 0 HA SER A 50 -42.150 -5.447 -0.808 1.00 0.00 H new ATOM 0 HB2 SER A 50 -42.252 -3.301 1.369 1.00 0.00 H new ATOM 0 HB3 SER A 50 -41.780 -3.053 -0.300 1.00 0.00 H new ATOM 0 HG SER A 50 -44.018 -2.514 0.069 1.00 0.00 H new ATOM 767 N CYS A 51 -39.752 -4.412 0.422 1.00 0.00 N ATOM 768 CA CYS A 51 -38.329 -4.558 0.848 1.00 0.00 C ATOM 769 C CYS A 51 -37.821 -5.945 0.451 1.00 0.00 C ATOM 770 O CYS A 51 -37.801 -6.298 -0.712 1.00 0.00 O ATOM 771 CB CYS A 51 -38.226 -4.384 2.364 1.00 0.00 C ATOM 772 SG CYS A 51 -36.502 -4.595 2.881 1.00 0.00 S ATOM 0 H CYS A 51 -39.965 -3.554 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 51 -37.722 -3.796 0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -38.585 -3.396 2.653 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -38.860 -5.113 2.868 1.00 0.00 H new ATOM 0 HG CYS A 51 -36.415 -5.598 3.703 1.00 0.00 H new ATOM 777 N SER A 52 -37.415 -6.740 1.403 1.00 0.00 N ATOM 778 CA SER A 52 -36.918 -8.102 1.068 1.00 0.00 C ATOM 779 C SER A 52 -38.043 -8.885 0.386 1.00 0.00 C ATOM 780 O SER A 52 -39.146 -8.957 0.890 1.00 0.00 O ATOM 781 CB SER A 52 -36.497 -8.823 2.349 1.00 0.00 C ATOM 782 OG SER A 52 -35.510 -8.051 3.020 1.00 0.00 O ATOM 0 H SER A 52 -37.406 -6.505 2.396 1.00 0.00 H new ATOM 0 HA SER A 52 -36.060 -8.029 0.400 1.00 0.00 H new ATOM 0 HB2 SER A 52 -37.361 -8.972 2.997 1.00 0.00 H new ATOM 0 HB3 SER A 52 -36.103 -9.811 2.111 1.00 0.00 H new ATOM 0 HG SER A 52 -35.239 -8.510 3.843 1.00 0.00 H new ATOM 788 N LYS A 53 -37.790 -9.464 -0.758 1.00 0.00 N ATOM 789 CA LYS A 53 -38.872 -10.221 -1.448 1.00 0.00 C ATOM 790 C LYS A 53 -39.099 -11.551 -0.721 1.00 0.00 C ATOM 791 O LYS A 53 -38.350 -12.493 -0.880 1.00 0.00 O ATOM 792 CB LYS A 53 -38.456 -10.478 -2.917 1.00 0.00 C ATOM 793 CG LYS A 53 -39.134 -9.461 -3.855 1.00 0.00 C ATOM 794 CD LYS A 53 -40.585 -9.891 -4.150 1.00 0.00 C ATOM 795 CE LYS A 53 -40.625 -10.853 -5.345 1.00 0.00 C ATOM 796 NZ LYS A 53 -40.428 -10.086 -6.608 1.00 0.00 N ATOM 0 H LYS A 53 -36.891 -9.446 -1.239 1.00 0.00 H new ATOM 0 HA LYS A 53 -39.798 -9.646 -1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -37.373 -10.404 -3.013 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -38.733 -11.491 -3.208 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -39.126 -8.472 -3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -38.573 -9.385 -4.787 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -41.014 -10.374 -3.272 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -41.196 -9.013 -4.361 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -39.848 -11.610 -5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -41.580 -11.378 -5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -40.767 -10.650 -7.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -40.963 -9.195 -6.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -39.417 -9.877 -6.733 1.00 0.00 H new ATOM 810 N VAL A 54 -40.141 -11.627 0.065 1.00 0.00 N ATOM 811 CA VAL A 54 -40.455 -12.882 0.806 1.00 0.00 C ATOM 812 C VAL A 54 -41.895 -13.297 0.497 1.00 0.00 C ATOM 813 O VAL A 54 -42.840 -12.602 0.815 1.00 0.00 O ATOM 814 CB VAL A 54 -40.291 -12.625 2.307 1.00 0.00 C ATOM 815 CG1 VAL A 54 -41.262 -11.529 2.769 1.00 0.00 C ATOM 816 CG2 VAL A 54 -40.564 -13.919 3.082 1.00 0.00 C ATOM 0 H VAL A 54 -40.796 -10.862 0.226 1.00 0.00 H new ATOM 0 HA VAL A 54 -39.780 -13.682 0.502 1.00 0.00 H new ATOM 0 HB VAL A 54 -39.271 -12.293 2.500 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -41.134 -11.357 3.838 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.055 -10.607 2.226 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -42.287 -11.844 2.572 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -40.447 -13.735 4.150 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -41.581 -14.256 2.881 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.858 -14.688 2.767 1.00 0.00 H new ATOM 826 N ILE A 55 -42.058 -14.430 -0.132 1.00 0.00 N ATOM 827 CA ILE A 55 -43.422 -14.934 -0.486 1.00 0.00 C ATOM 828 C ILE A 55 -43.565 -16.366 0.030 1.00 0.00 C ATOM 829 O ILE A 55 -42.722 -17.210 -0.211 1.00 0.00 O ATOM 830 CB ILE A 55 -43.591 -14.917 -2.007 1.00 0.00 C ATOM 831 CG1 ILE A 55 -45.008 -15.374 -2.366 1.00 0.00 C ATOM 832 CG2 ILE A 55 -42.570 -15.858 -2.653 1.00 0.00 C ATOM 833 CD1 ILE A 55 -45.255 -15.150 -3.858 1.00 0.00 C ATOM 0 H ILE A 55 -41.293 -15.039 -0.421 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.184 -14.300 -0.034 1.00 0.00 H new ATOM 0 HB ILE A 55 -43.429 -13.905 -2.377 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -45.134 -16.428 -2.120 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -45.740 -14.820 -1.778 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -42.695 -15.842 -3.736 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -41.562 -15.531 -2.399 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -42.726 -16.872 -2.285 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -46.264 -15.475 -4.113 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -45.146 -14.090 -4.090 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -44.531 -15.724 -4.437 1.00 0.00 H new ATOM 845 N THR A 56 -44.626 -16.646 0.746 1.00 0.00 N ATOM 846 CA THR A 56 -44.840 -18.019 1.290 1.00 0.00 C ATOM 847 C THR A 56 -46.249 -18.483 0.946 1.00 0.00 C ATOM 848 O THR A 56 -47.226 -17.946 1.429 1.00 0.00 O ATOM 849 CB THR A 56 -44.668 -17.994 2.812 1.00 0.00 C ATOM 850 OG1 THR A 56 -45.702 -17.209 3.389 1.00 0.00 O ATOM 851 CG2 THR A 56 -43.308 -17.391 3.167 1.00 0.00 C ATOM 0 H THR A 56 -45.358 -15.975 0.978 1.00 0.00 H new ATOM 0 HA THR A 56 -44.114 -18.704 0.853 1.00 0.00 H new ATOM 0 HB THR A 56 -44.722 -19.011 3.200 1.00 0.00 H new ATOM 0 HG1 THR A 56 -46.353 -16.967 2.698 1.00 0.00 H new ATOM 0 HG21 THR A 56 -43.189 -17.375 4.250 1.00 0.00 H new ATOM 0 HG22 THR A 56 -42.516 -17.994 2.724 1.00 0.00 H new ATOM 0 HG23 THR A 56 -43.249 -16.374 2.780 1.00 0.00 H new ATOM 859 N LYS A 57 -46.353 -19.500 0.130 1.00 0.00 N ATOM 860 CA LYS A 57 -47.713 -20.050 -0.246 1.00 0.00 C ATOM 861 C LYS A 57 -47.774 -21.525 0.158 1.00 0.00 C ATOM 862 O LYS A 57 -47.067 -22.355 -0.378 1.00 0.00 O ATOM 863 CB LYS A 57 -47.976 -19.895 -1.767 1.00 0.00 C ATOM 864 CG LYS A 57 -47.173 -18.706 -2.309 1.00 0.00 C ATOM 865 CD LYS A 57 -47.683 -18.339 -3.707 1.00 0.00 C ATOM 866 CE LYS A 57 -47.543 -19.541 -4.646 1.00 0.00 C ATOM 867 NZ LYS A 57 -47.585 -19.072 -6.060 1.00 0.00 N ATOM 0 H LYS A 57 -45.562 -19.981 -0.298 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.486 -19.488 0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.692 -20.808 -2.290 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -49.040 -19.742 -1.949 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.271 -17.852 -1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -46.113 -18.958 -2.351 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -48.726 -18.029 -3.653 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -47.119 -17.493 -4.099 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -46.605 -20.061 -4.452 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -48.347 -20.254 -4.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -47.490 -19.887 -6.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -48.491 -18.594 -6.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -46.803 -18.407 -6.229 1.00 0.00 H new ATOM 881 N THR A 58 -48.610 -21.852 1.113 1.00 0.00 N ATOM 882 CA THR A 58 -48.723 -23.270 1.582 1.00 0.00 C ATOM 883 C THR A 58 -50.125 -23.804 1.290 1.00 0.00 C ATOM 884 O THR A 58 -51.117 -23.146 1.534 1.00 0.00 O ATOM 885 CB THR A 58 -48.474 -23.318 3.091 1.00 0.00 C ATOM 886 OG1 THR A 58 -49.482 -22.572 3.759 1.00 0.00 O ATOM 887 CG2 THR A 58 -47.103 -22.719 3.404 1.00 0.00 C ATOM 0 H THR A 58 -49.224 -21.193 1.592 1.00 0.00 H new ATOM 0 HA THR A 58 -47.988 -23.883 1.060 1.00 0.00 H new ATOM 0 HB THR A 58 -48.501 -24.353 3.431 1.00 0.00 H new ATOM 0 HG1 THR A 58 -50.241 -22.432 3.154 1.00 0.00 H new ATOM 0 HG21 THR A 58 -46.928 -22.754 4.479 1.00 0.00 H new ATOM 0 HG22 THR A 58 -46.330 -23.292 2.891 1.00 0.00 H new ATOM 0 HG23 THR A 58 -47.072 -21.684 3.065 1.00 0.00 H new ATOM 895 N VAL A 59 -50.207 -25.012 0.794 1.00 0.00 N ATOM 896 CA VAL A 59 -51.537 -25.640 0.503 1.00 0.00 C ATOM 897 C VAL A 59 -51.543 -27.046 1.097 1.00 0.00 C ATOM 898 O VAL A 59 -50.679 -27.846 0.807 1.00 0.00 O ATOM 899 CB VAL A 59 -51.796 -25.694 -1.016 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.386 -24.367 -1.659 1.00 0.00 C ATOM 901 CG2 VAL A 59 -51.006 -26.841 -1.670 1.00 0.00 C ATOM 0 H VAL A 59 -49.402 -25.599 0.575 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.332 -25.043 0.950 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.860 -25.870 -1.173 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.571 -24.410 -2.732 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -51.969 -23.556 -1.223 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.326 -24.188 -1.480 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.207 -26.857 -2.741 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.940 -26.690 -1.503 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.311 -27.790 -1.230 1.00 0.00 H new ATOM 911 N THR A 60 -52.499 -27.340 1.942 1.00 0.00 N ATOM 912 CA THR A 60 -52.569 -28.693 2.587 1.00 0.00 C ATOM 913 C THR A 60 -53.747 -29.489 2.019 1.00 0.00 C ATOM 914 O THR A 60 -54.846 -28.983 1.908 1.00 0.00 O ATOM 915 CB THR A 60 -52.770 -28.513 4.096 1.00 0.00 C ATOM 916 OG1 THR A 60 -53.287 -29.715 4.649 1.00 0.00 O ATOM 917 CG2 THR A 60 -53.754 -27.368 4.346 1.00 0.00 C ATOM 0 H THR A 60 -53.242 -26.697 2.217 1.00 0.00 H new ATOM 0 HA THR A 60 -51.644 -29.234 2.388 1.00 0.00 H new ATOM 0 HB THR A 60 -51.815 -28.278 4.567 1.00 0.00 H new ATOM 0 HG1 THR A 60 -53.415 -29.603 5.614 1.00 0.00 H new ATOM 0 HG21 THR A 60 -53.898 -27.239 5.419 1.00 0.00 H new ATOM 0 HG22 THR A 60 -53.356 -26.447 3.920 1.00 0.00 H new ATOM 0 HG23 THR A 60 -54.710 -27.601 3.877 1.00 0.00 H new ATOM 925 N ASN A 61 -53.523 -30.738 1.666 1.00 0.00 N ATOM 926 CA ASN A 61 -54.642 -31.595 1.109 1.00 0.00 C ATOM 927 C ASN A 61 -54.750 -32.893 1.946 1.00 0.00 C ATOM 928 O ASN A 61 -53.822 -33.258 2.640 1.00 0.00 O ATOM 929 CB ASN A 61 -54.382 -31.939 -0.376 1.00 0.00 C ATOM 930 CG ASN A 61 -55.689 -32.402 -1.023 1.00 0.00 C ATOM 931 OD1 ASN A 61 -56.473 -33.098 -0.409 1.00 0.00 O ATOM 932 ND2 ASN A 61 -55.958 -32.042 -2.248 1.00 0.00 N ATOM 0 H ASN A 61 -52.619 -31.205 1.737 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.579 -31.041 1.167 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -53.992 -31.067 -0.901 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -53.627 -32.721 -0.453 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -56.826 -32.345 -2.690 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -55.300 -31.458 -2.764 1.00 0.00 H new ATOM 939 N ALA A 62 -55.883 -33.577 1.930 1.00 0.00 N ATOM 940 CA ALA A 62 -56.037 -34.808 2.767 1.00 0.00 C ATOM 941 C ALA A 62 -55.214 -35.988 2.231 1.00 0.00 C ATOM 942 O ALA A 62 -54.774 -36.828 2.991 1.00 0.00 O ATOM 943 CB ALA A 62 -57.515 -35.206 2.799 1.00 0.00 C ATOM 0 H ALA A 62 -56.701 -33.330 1.372 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.669 -34.576 3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.637 -36.102 3.407 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -58.101 -34.394 3.228 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.860 -35.406 1.785 1.00 0.00 H new ATOM 949 N ASP A 63 -55.014 -36.088 0.947 1.00 0.00 N ATOM 950 CA ASP A 63 -54.238 -37.246 0.413 1.00 0.00 C ATOM 951 C ASP A 63 -52.770 -37.108 0.812 1.00 0.00 C ATOM 952 O ASP A 63 -51.920 -37.855 0.369 1.00 0.00 O ATOM 953 CB ASP A 63 -54.347 -37.272 -1.114 1.00 0.00 C ATOM 954 CG ASP A 63 -55.821 -37.335 -1.520 1.00 0.00 C ATOM 955 OD1 ASP A 63 -56.420 -38.384 -1.341 1.00 0.00 O ATOM 956 OD2 ASP A 63 -56.326 -36.336 -2.002 1.00 0.00 O ATOM 0 H ASP A 63 -55.350 -35.426 0.248 1.00 0.00 H new ATOM 0 HA ASP A 63 -54.641 -38.171 0.825 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -53.880 -36.383 -1.538 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -53.812 -38.134 -1.513 1.00 0.00 H new ATOM 961 N GLY A 64 -52.470 -36.162 1.654 1.00 0.00 N ATOM 962 CA GLY A 64 -51.059 -35.974 2.098 1.00 0.00 C ATOM 963 C GLY A 64 -50.312 -35.094 1.089 1.00 0.00 C ATOM 964 O GLY A 64 -49.124 -34.874 1.214 1.00 0.00 O ATOM 0 H GLY A 64 -53.141 -35.508 2.056 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -51.037 -35.511 3.085 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.564 -36.941 2.188 1.00 0.00 H new ATOM 968 N ARG A 65 -50.993 -34.566 0.096 1.00 0.00 N ATOM 969 CA ARG A 65 -50.300 -33.688 -0.886 1.00 0.00 C ATOM 970 C ARG A 65 -50.238 -32.282 -0.297 1.00 0.00 C ATOM 971 O ARG A 65 -51.222 -31.569 -0.278 1.00 0.00 O ATOM 972 CB ARG A 65 -51.085 -33.664 -2.200 1.00 0.00 C ATOM 973 CG ARG A 65 -50.231 -33.024 -3.298 1.00 0.00 C ATOM 974 CD ARG A 65 -51.018 -33.011 -4.611 1.00 0.00 C ATOM 975 NE ARG A 65 -50.181 -32.410 -5.687 1.00 0.00 N ATOM 976 CZ ARG A 65 -50.521 -32.561 -6.938 1.00 0.00 C ATOM 977 NH1 ARG A 65 -51.592 -33.240 -7.245 1.00 0.00 N ATOM 978 NH2 ARG A 65 -49.789 -32.034 -7.882 1.00 0.00 N ATOM 0 H ARG A 65 -51.989 -34.707 -0.071 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.295 -34.060 -1.087 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -51.364 -34.678 -2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -52.011 -33.103 -2.072 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -49.957 -32.008 -3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -49.303 -33.581 -3.423 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -51.306 -34.026 -4.884 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -51.938 -32.440 -4.490 1.00 0.00 H new ATOM 0 HE ARG A 65 -49.343 -31.881 -5.446 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -52.163 -33.653 -6.507 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -51.858 -33.358 -8.223 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -48.951 -31.504 -7.642 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -50.055 -32.152 -8.860 1.00 0.00 H new ATOM 992 N THR A 66 -49.095 -31.884 0.205 1.00 0.00 N ATOM 993 CA THR A 66 -48.965 -30.531 0.821 1.00 0.00 C ATOM 994 C THR A 66 -47.710 -29.842 0.290 1.00 0.00 C ATOM 995 O THR A 66 -46.601 -30.216 0.615 1.00 0.00 O ATOM 996 CB THR A 66 -48.861 -30.687 2.336 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.554 -31.126 2.678 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.890 -31.712 2.815 1.00 0.00 C ATOM 0 H THR A 66 -48.242 -32.443 0.214 1.00 0.00 H new ATOM 0 HA THR A 66 -49.836 -29.926 0.569 1.00 0.00 H new ATOM 0 HB THR A 66 -49.057 -29.728 2.815 1.00 0.00 H new ATOM 0 HG1 THR A 66 -47.006 -31.185 1.868 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.816 -31.824 3.897 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.892 -31.372 2.553 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.697 -32.672 2.337 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.873 -28.842 -0.537 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.686 -28.133 -1.105 1.00 0.00 C ATOM 1008 C GLU A 67 -46.362 -26.898 -0.260 1.00 0.00 C ATOM 1009 O GLU A 67 -47.225 -26.097 0.041 1.00 0.00 O ATOM 1010 CB GLU A 67 -46.999 -27.696 -2.538 1.00 0.00 C ATOM 1011 CG GLU A 67 -47.464 -28.907 -3.350 1.00 0.00 C ATOM 1012 CD GLU A 67 -47.804 -28.465 -4.775 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -48.771 -27.738 -4.934 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -47.092 -28.862 -5.682 1.00 0.00 O ATOM 0 H GLU A 67 -48.778 -28.485 -0.844 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.829 -28.806 -1.100 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.773 -26.928 -2.535 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -46.114 -27.255 -2.997 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -46.683 -29.667 -3.370 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -48.337 -29.360 -2.880 1.00 0.00 H new ATOM 1021 N THR A 68 -45.120 -26.741 0.123 1.00 0.00 N ATOM 1022 CA THR A 68 -44.713 -25.564 0.945 1.00 0.00 C ATOM 1023 C THR A 68 -43.875 -24.620 0.096 1.00 0.00 C ATOM 1024 O THR A 68 -42.727 -24.889 -0.198 1.00 0.00 O ATOM 1025 CB THR A 68 -43.878 -26.072 2.126 1.00 0.00 C ATOM 1026 OG1 THR A 68 -42.996 -27.089 1.673 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.802 -26.643 3.204 1.00 0.00 C ATOM 0 H THR A 68 -44.363 -27.387 -0.102 1.00 0.00 H new ATOM 0 HA THR A 68 -45.592 -25.030 1.307 1.00 0.00 H new ATOM 0 HB THR A 68 -43.303 -25.246 2.545 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.503 -26.769 0.889 1.00 0.00 H new ATOM 0 HG21 THR A 68 -44.205 -27.003 4.042 1.00 0.00 H new ATOM 0 HG22 THR A 68 -45.481 -25.864 3.551 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.379 -27.469 2.788 1.00 0.00 H new ATOM 1035 N THR A 69 -44.430 -23.495 -0.278 1.00 0.00 N ATOM 1036 CA THR A 69 -43.661 -22.511 -1.083 1.00 0.00 C ATOM 1037 C THR A 69 -43.124 -21.464 -0.117 1.00 0.00 C ATOM 1038 O THR A 69 -42.989 -20.300 -0.439 1.00 0.00 O ATOM 1039 CB THR A 69 -44.569 -21.860 -2.126 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.497 -21.014 -1.478 1.00 0.00 O ATOM 1041 CG2 THR A 69 -45.320 -22.944 -2.902 1.00 0.00 C ATOM 0 H THR A 69 -45.387 -23.219 -0.057 1.00 0.00 H new ATOM 0 HA THR A 69 -42.843 -22.997 -1.615 1.00 0.00 H new ATOM 0 HB THR A 69 -43.964 -21.275 -2.819 1.00 0.00 H new ATOM 0 HG1 THR A 69 -45.887 -21.483 -0.711 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.967 -22.478 -3.645 1.00 0.00 H new ATOM 0 HG22 THR A 69 -44.604 -23.596 -3.402 1.00 0.00 H new ATOM 0 HG23 THR A 69 -45.925 -23.532 -2.212 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.819 -21.897 1.078 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.262 -20.957 2.102 1.00 0.00 C ATOM 1051 C LYS A 70 -40.877 -20.504 1.634 1.00 0.00 C ATOM 1052 O LYS A 70 -39.870 -20.851 2.221 1.00 0.00 O ATOM 1053 CB LYS A 70 -42.131 -21.651 3.465 1.00 0.00 C ATOM 1054 CG LYS A 70 -43.443 -22.354 3.816 1.00 0.00 C ATOM 1055 CD LYS A 70 -43.261 -23.162 5.104 1.00 0.00 C ATOM 1056 CE LYS A 70 -44.629 -23.533 5.678 1.00 0.00 C ATOM 1057 NZ LYS A 70 -44.446 -24.387 6.886 1.00 0.00 N ATOM 0 H LYS A 70 -42.931 -22.861 1.392 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.934 -20.106 2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.316 -22.374 3.438 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -41.883 -20.919 4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -44.238 -21.620 3.944 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -43.745 -23.012 3.001 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -42.685 -24.064 4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -42.696 -22.581 5.833 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -45.183 -22.631 5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -45.217 -24.064 4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -45.376 -24.640 7.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -43.934 -25.253 6.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -43.900 -23.865 7.601 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.813 -19.745 0.568 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.488 -19.284 0.044 1.00 0.00 C ATOM 1073 C GLU A 71 -39.193 -17.864 0.533 1.00 0.00 C ATOM 1074 O GLU A 71 -40.087 -17.068 0.738 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.524 -19.286 -1.486 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.854 -20.694 -1.989 1.00 0.00 C ATOM 1077 CD GLU A 71 -39.939 -20.684 -3.515 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -40.435 -19.708 -4.056 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -39.510 -21.653 -4.119 1.00 0.00 O ATOM 0 H GLU A 71 -41.622 -19.424 0.037 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.710 -19.957 0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.271 -18.577 -1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.562 -18.963 -1.883 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -39.088 -21.397 -1.662 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.799 -21.031 -1.564 1.00 0.00 H new ATOM 1086 N VAL A 72 -37.933 -17.541 0.705 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.542 -16.176 1.161 1.00 0.00 C ATOM 1088 C VAL A 72 -36.480 -15.649 0.203 1.00 0.00 C ATOM 1089 O VAL A 72 -35.408 -16.210 0.097 1.00 0.00 O ATOM 1090 CB VAL A 72 -36.961 -16.255 2.574 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -36.782 -14.843 3.132 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -37.916 -17.043 3.473 1.00 0.00 C ATOM 0 H VAL A 72 -37.151 -18.176 0.546 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.409 -15.515 1.172 1.00 0.00 H new ATOM 0 HB VAL A 72 -35.994 -16.757 2.542 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -36.368 -14.899 4.139 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -36.102 -14.282 2.491 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -37.748 -14.339 3.165 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -37.503 -17.100 4.480 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -38.883 -16.541 3.505 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -38.043 -18.050 3.075 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.764 -14.579 -0.497 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.760 -14.016 -1.456 1.00 0.00 C ATOM 1104 C VAL A 73 -35.323 -12.641 -0.978 1.00 0.00 C ATOM 1105 O VAL A 73 -36.122 -11.758 -0.733 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.367 -13.877 -2.851 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -35.306 -13.322 -3.806 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -36.844 -15.247 -3.360 1.00 0.00 C ATOM 0 H VAL A 73 -37.647 -14.070 -0.447 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.907 -14.694 -1.501 1.00 0.00 H new ATOM 0 HB VAL A 73 -37.220 -13.199 -2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.732 -13.220 -4.804 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.973 -12.346 -3.452 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.457 -14.004 -3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.275 -15.136 -4.355 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -35.998 -15.933 -3.406 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.598 -15.645 -2.681 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.052 -12.462 -0.859 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.519 -11.146 -0.408 1.00 0.00 C ATOM 1120 C LYS A 74 -34.082 -10.048 -1.313 1.00 0.00 C ATOM 1121 O LYS A 74 -35.179 -9.568 -1.114 1.00 0.00 O ATOM 1122 CB LYS A 74 -31.992 -11.151 -0.496 1.00 0.00 C ATOM 1123 CG LYS A 74 -31.417 -12.052 0.600 1.00 0.00 C ATOM 1124 CD LYS A 74 -29.897 -11.891 0.649 1.00 0.00 C ATOM 1125 CE LYS A 74 -29.332 -12.735 1.792 1.00 0.00 C ATOM 1126 NZ LYS A 74 -29.874 -14.121 1.702 1.00 0.00 N ATOM 0 H LYS A 74 -33.345 -13.171 -1.054 1.00 0.00 H new ATOM 0 HA LYS A 74 -33.815 -10.962 0.625 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.675 -11.507 -1.476 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.608 -10.137 -0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -31.852 -11.791 1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -31.677 -13.092 0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -29.457 -12.202 -0.299 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -29.636 -10.843 0.793 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -28.243 -12.755 1.740 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -29.597 -12.291 2.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -29.243 -14.774 2.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -30.821 -14.152 2.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -29.936 -14.405 0.704 1.00 0.00 H new