USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=10 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= -0.162 USER MOD Single : A 51 CYS SG : rot 92:sc= 0.19! USER MOD Single : A 52 SER OG : rot 41:sc= 0.311 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 169:sc= -2.32 (180deg=-2.5!) USER MOD Single : A 58 THR OG1 : rot -160:sc= -0.957 USER MOD Single : A 60 THR OG1 : rot 20:sc= 0.172! USER MOD Single : A 61 ASN : amide:sc= -0.867! C(o=-0.87!,f=-6.6!) USER MOD Single : A 66 THR OG1 : rot 59:sc= 1.09 USER MOD Single : A 68 THR OG1 : rot 43:sc= 0.578 USER MOD Single : A 69 THR OG1 : rot 91:sc= 0.908 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 -44.103 -8.746 1.135 1.00 0.00 N ATOM 733 CA ARG A 49 -43.889 -8.273 2.538 1.00 0.00 C ATOM 734 C ARG A 49 -42.476 -7.700 2.696 1.00 0.00 C ATOM 735 O ARG A 49 -41.517 -8.222 2.162 1.00 0.00 O ATOM 736 CB ARG A 49 -44.058 -9.455 3.492 1.00 0.00 C ATOM 737 CG ARG A 49 -43.891 -8.976 4.935 1.00 0.00 C ATOM 738 CD ARG A 49 -44.380 -10.062 5.895 1.00 0.00 C ATOM 739 NE ARG A 49 -43.725 -11.355 5.556 1.00 0.00 N ATOM 740 CZ ARG A 49 -43.753 -12.344 6.407 1.00 0.00 C ATOM 741 NH1 ARG A 49 -44.355 -12.198 7.557 1.00 0.00 N ATOM 742 NH2 ARG A 49 -43.180 -13.477 6.110 1.00 0.00 N ATOM 0 HA ARG A 49 -44.616 -7.494 2.767 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -45.042 -9.905 3.359 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -43.321 -10.226 3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -42.844 -8.745 5.134 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -44.455 -8.057 5.092 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -44.150 -9.784 6.923 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -45.463 -10.162 5.827 1.00 0.00 H new ATOM 0 HE ARG A 49 -43.254 -11.468 4.658 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -44.803 -11.311 7.789 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -44.377 -12.971 8.223 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -42.710 -13.591 5.212 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -43.202 -14.250 6.776 1.00 0.00 H new ATOM 756 N SER A 50 -42.343 -6.632 3.439 1.00 0.00 N ATOM 757 CA SER A 50 -40.999 -6.019 3.656 1.00 0.00 C ATOM 758 C SER A 50 -40.322 -5.740 2.312 1.00 0.00 C ATOM 759 O SER A 50 -40.793 -6.149 1.269 1.00 0.00 O ATOM 760 CB SER A 50 -40.130 -6.979 4.470 1.00 0.00 C ATOM 761 OG SER A 50 -40.859 -7.421 5.607 1.00 0.00 O ATOM 0 H SER A 50 -43.113 -6.155 3.908 1.00 0.00 H new ATOM 0 HA SER A 50 -41.120 -5.079 4.195 1.00 0.00 H new ATOM 0 HB2 SER A 50 -39.837 -7.832 3.857 1.00 0.00 H new ATOM 0 HB3 SER A 50 -39.212 -6.481 4.783 1.00 0.00 H new ATOM 0 HG SER A 50 -40.306 -8.038 6.131 1.00 0.00 H new ATOM 767 N CYS A 51 -39.214 -5.046 2.333 1.00 0.00 N ATOM 768 CA CYS A 51 -38.500 -4.739 1.060 1.00 0.00 C ATOM 769 C CYS A 51 -38.132 -6.048 0.363 1.00 0.00 C ATOM 770 O CYS A 51 -38.583 -6.327 -0.730 1.00 0.00 O ATOM 771 CB CYS A 51 -37.228 -3.943 1.363 1.00 0.00 C ATOM 772 SG CYS A 51 -36.309 -4.752 2.697 1.00 0.00 S ATOM 0 H CYS A 51 -38.774 -4.679 3.177 1.00 0.00 H new ATOM 0 HA CYS A 51 -39.146 -4.148 0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -36.608 -3.875 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -37.485 -2.923 1.651 1.00 0.00 H new ATOM 0 HG CYS A 51 -35.447 -5.582 2.189 1.00 0.00 H new ATOM 777 N SER A 52 -37.322 -6.863 0.987 1.00 0.00 N ATOM 778 CA SER A 52 -36.940 -8.157 0.357 1.00 0.00 C ATOM 779 C SER A 52 -38.208 -8.864 -0.122 1.00 0.00 C ATOM 780 O SER A 52 -39.253 -8.753 0.487 1.00 0.00 O ATOM 781 CB SER A 52 -36.221 -9.035 1.382 1.00 0.00 C ATOM 782 OG SER A 52 -36.201 -10.378 0.917 1.00 0.00 O ATOM 0 H SER A 52 -36.910 -6.687 1.904 1.00 0.00 H new ATOM 0 HA SER A 52 -36.274 -7.976 -0.487 1.00 0.00 H new ATOM 0 HB2 SER A 52 -35.203 -8.676 1.536 1.00 0.00 H new ATOM 0 HB3 SER A 52 -36.728 -8.979 2.345 1.00 0.00 H new ATOM 0 HG SER A 52 -36.010 -10.389 -0.044 1.00 0.00 H new ATOM 788 N LYS A 53 -38.137 -9.581 -1.209 1.00 0.00 N ATOM 789 CA LYS A 53 -39.355 -10.275 -1.713 1.00 0.00 C ATOM 790 C LYS A 53 -39.521 -11.613 -0.992 1.00 0.00 C ATOM 791 O LYS A 53 -38.859 -12.583 -1.302 1.00 0.00 O ATOM 792 CB LYS A 53 -39.218 -10.516 -3.217 1.00 0.00 C ATOM 793 CG LYS A 53 -39.402 -9.192 -3.964 1.00 0.00 C ATOM 794 CD LYS A 53 -38.940 -9.352 -5.416 1.00 0.00 C ATOM 795 CE LYS A 53 -39.862 -10.330 -6.149 1.00 0.00 C ATOM 796 NZ LYS A 53 -39.672 -10.184 -7.619 1.00 0.00 N ATOM 0 H LYS A 53 -37.294 -9.716 -1.767 1.00 0.00 H new ATOM 0 HA LYS A 53 -40.230 -9.654 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -38.239 -10.939 -3.441 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -39.962 -11.240 -3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -40.449 -8.890 -3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -38.830 -8.404 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -38.948 -8.385 -5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -37.913 -9.717 -5.442 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -39.642 -11.353 -5.843 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -40.901 -10.135 -5.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -40.298 -10.848 -8.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -39.902 -9.211 -7.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -38.683 -10.391 -7.863 1.00 0.00 H new ATOM 810 N VAL A 54 -40.414 -11.666 -0.032 1.00 0.00 N ATOM 811 CA VAL A 54 -40.657 -12.930 0.729 1.00 0.00 C ATOM 812 C VAL A 54 -42.148 -13.273 0.668 1.00 0.00 C ATOM 813 O VAL A 54 -42.990 -12.539 1.147 1.00 0.00 O ATOM 814 CB VAL A 54 -40.227 -12.728 2.188 1.00 0.00 C ATOM 815 CG1 VAL A 54 -41.118 -11.674 2.865 1.00 0.00 C ATOM 816 CG2 VAL A 54 -40.336 -14.057 2.948 1.00 0.00 C ATOM 0 H VAL A 54 -40.991 -10.877 0.259 1.00 0.00 H new ATOM 0 HA VAL A 54 -40.081 -13.746 0.293 1.00 0.00 H new ATOM 0 HB VAL A 54 -39.194 -12.382 2.205 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -40.802 -11.541 3.900 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.029 -10.727 2.333 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -42.156 -12.006 2.843 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -40.030 -13.910 3.984 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -41.368 -14.408 2.921 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.688 -14.798 2.480 1.00 0.00 H new ATOM 826 N ILE A 55 -42.472 -14.391 0.074 1.00 0.00 N ATOM 827 CA ILE A 55 -43.900 -14.827 -0.040 1.00 0.00 C ATOM 828 C ILE A 55 -44.017 -16.265 0.476 1.00 0.00 C ATOM 829 O ILE A 55 -43.175 -17.100 0.202 1.00 0.00 O ATOM 830 CB ILE A 55 -44.329 -14.766 -1.514 1.00 0.00 C ATOM 831 CG1 ILE A 55 -45.839 -15.034 -1.635 1.00 0.00 C ATOM 832 CG2 ILE A 55 -43.562 -15.824 -2.313 1.00 0.00 C ATOM 833 CD1 ILE A 55 -46.648 -13.811 -1.174 1.00 0.00 C ATOM 0 H ILE A 55 -41.798 -15.032 -0.344 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.544 -14.173 0.548 1.00 0.00 H new ATOM 0 HB ILE A 55 -44.108 -13.774 -1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -46.089 -15.273 -2.669 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -46.108 -15.902 -1.033 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -43.866 -15.781 -3.359 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -42.492 -15.632 -2.238 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -43.782 -16.813 -1.911 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -47.713 -14.023 -1.268 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -46.413 -13.590 -0.133 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -46.393 -12.951 -1.794 1.00 0.00 H new ATOM 845 N THR A 56 -45.054 -16.561 1.223 1.00 0.00 N ATOM 846 CA THR A 56 -45.236 -17.947 1.765 1.00 0.00 C ATOM 847 C THR A 56 -46.636 -18.450 1.420 1.00 0.00 C ATOM 848 O THR A 56 -47.627 -17.958 1.922 1.00 0.00 O ATOM 849 CB THR A 56 -45.063 -17.921 3.287 1.00 0.00 C ATOM 850 OG1 THR A 56 -43.718 -17.588 3.602 1.00 0.00 O ATOM 851 CG2 THR A 56 -45.399 -19.296 3.869 1.00 0.00 C ATOM 0 H THR A 56 -45.786 -15.900 1.482 1.00 0.00 H new ATOM 0 HA THR A 56 -44.494 -18.612 1.324 1.00 0.00 H new ATOM 0 HB THR A 56 -45.734 -17.176 3.715 1.00 0.00 H new ATOM 0 HG1 THR A 56 -43.605 -17.569 4.575 1.00 0.00 H new ATOM 0 HG21 THR A 56 -45.275 -19.273 4.952 1.00 0.00 H new ATOM 0 HG22 THR A 56 -46.431 -19.551 3.628 1.00 0.00 H new ATOM 0 HG23 THR A 56 -44.731 -20.045 3.443 1.00 0.00 H new ATOM 859 N LYS A 57 -46.710 -19.452 0.582 1.00 0.00 N ATOM 860 CA LYS A 57 -48.045 -20.047 0.198 1.00 0.00 C ATOM 861 C LYS A 57 -48.018 -21.553 0.480 1.00 0.00 C ATOM 862 O LYS A 57 -47.251 -22.287 -0.112 1.00 0.00 O ATOM 863 CB LYS A 57 -48.364 -19.779 -1.297 1.00 0.00 C ATOM 864 CG LYS A 57 -47.637 -18.501 -1.754 1.00 0.00 C ATOM 865 CD LYS A 57 -48.255 -17.958 -3.054 1.00 0.00 C ATOM 866 CE LYS A 57 -47.740 -18.758 -4.254 1.00 0.00 C ATOM 867 NZ LYS A 57 -46.288 -18.486 -4.446 1.00 0.00 N ATOM 0 H LYS A 57 -45.903 -19.892 0.140 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.830 -19.577 0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -48.049 -20.627 -1.905 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -49.439 -19.669 -1.437 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.698 -17.743 -0.973 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -46.580 -18.714 -1.910 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -49.342 -18.022 -3.004 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -48.003 -16.904 -3.174 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -47.903 -19.823 -4.091 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -48.294 -18.484 -5.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -45.896 -19.161 -5.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -46.160 -17.517 -4.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -45.792 -18.590 -3.538 1.00 0.00 H new ATOM 881 N THR A 58 -48.846 -22.017 1.386 1.00 0.00 N ATOM 882 CA THR A 58 -48.875 -23.482 1.726 1.00 0.00 C ATOM 883 C THR A 58 -50.245 -24.075 1.368 1.00 0.00 C ATOM 884 O THR A 58 -51.271 -23.455 1.567 1.00 0.00 O ATOM 885 CB THR A 58 -48.586 -23.666 3.232 1.00 0.00 C ATOM 886 OG1 THR A 58 -48.045 -24.962 3.446 1.00 0.00 O ATOM 887 CG2 THR A 58 -49.863 -23.510 4.075 1.00 0.00 C ATOM 0 H THR A 58 -49.508 -21.443 1.909 1.00 0.00 H new ATOM 0 HA THR A 58 -48.110 -24.004 1.151 1.00 0.00 H new ATOM 0 HB THR A 58 -47.878 -22.896 3.539 1.00 0.00 H new ATOM 0 HG1 THR A 58 -48.153 -25.210 4.388 1.00 0.00 H new ATOM 0 HG21 THR A 58 -49.622 -23.646 5.129 1.00 0.00 H new ATOM 0 HG22 THR A 58 -50.280 -22.514 3.923 1.00 0.00 H new ATOM 0 HG23 THR A 58 -50.594 -24.259 3.771 1.00 0.00 H new ATOM 895 N VAL A 59 -50.261 -25.283 0.855 1.00 0.00 N ATOM 896 CA VAL A 59 -51.559 -25.948 0.495 1.00 0.00 C ATOM 897 C VAL A 59 -51.569 -27.373 1.052 1.00 0.00 C ATOM 898 O VAL A 59 -50.720 -28.184 0.730 1.00 0.00 O ATOM 899 CB VAL A 59 -51.756 -25.969 -1.032 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.374 -24.607 -1.622 1.00 0.00 C ATOM 901 CG2 VAL A 59 -50.901 -27.069 -1.684 1.00 0.00 C ATOM 0 H VAL A 59 -49.428 -25.841 0.669 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.381 -25.382 0.932 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.806 -26.180 -1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.515 -24.626 -2.703 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -52.006 -23.832 -1.187 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.329 -24.393 -1.396 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.059 -27.062 -2.762 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.848 -26.886 -1.471 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.189 -28.040 -1.282 1.00 0.00 H new ATOM 911 N THR A 60 -52.527 -27.673 1.891 1.00 0.00 N ATOM 912 CA THR A 60 -52.631 -29.039 2.499 1.00 0.00 C ATOM 913 C THR A 60 -53.849 -29.770 1.929 1.00 0.00 C ATOM 914 O THR A 60 -54.928 -29.216 1.853 1.00 0.00 O ATOM 915 CB THR A 60 -52.793 -28.904 4.015 1.00 0.00 C ATOM 916 OG1 THR A 60 -54.072 -28.356 4.305 1.00 0.00 O ATOM 917 CG2 THR A 60 -51.704 -27.981 4.568 1.00 0.00 C ATOM 0 H THR A 60 -53.254 -27.021 2.186 1.00 0.00 H new ATOM 0 HA THR A 60 -51.728 -29.605 2.269 1.00 0.00 H new ATOM 0 HB THR A 60 -52.703 -29.886 4.479 1.00 0.00 H new ATOM 0 HG1 THR A 60 -54.664 -28.483 3.535 1.00 0.00 H new ATOM 0 HG21 THR A 60 -51.821 -27.886 5.648 1.00 0.00 H new ATOM 0 HG22 THR A 60 -50.723 -28.401 4.345 1.00 0.00 H new ATOM 0 HG23 THR A 60 -51.791 -26.998 4.106 1.00 0.00 H new ATOM 925 N ASN A 61 -53.688 -31.012 1.530 1.00 0.00 N ATOM 926 CA ASN A 61 -54.855 -31.787 0.967 1.00 0.00 C ATOM 927 C ASN A 61 -54.846 -33.226 1.530 1.00 0.00 C ATOM 928 O ASN A 61 -53.933 -33.614 2.232 1.00 0.00 O ATOM 929 CB ASN A 61 -54.791 -31.807 -0.572 1.00 0.00 C ATOM 930 CG ASN A 61 -56.134 -32.290 -1.126 1.00 0.00 C ATOM 931 OD1 ASN A 61 -56.419 -33.471 -1.113 1.00 0.00 O ATOM 932 ND2 ASN A 61 -56.975 -31.421 -1.614 1.00 0.00 N ATOM 0 H ASN A 61 -52.807 -31.524 1.567 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.784 -31.299 1.263 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -54.565 -30.810 -0.951 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -53.989 -32.465 -0.906 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -57.873 -31.733 -1.985 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -56.735 -30.430 -1.625 1.00 0.00 H new ATOM 939 N ALA A 62 -55.879 -34.004 1.273 1.00 0.00 N ATOM 940 CA ALA A 62 -55.954 -35.389 1.841 1.00 0.00 C ATOM 941 C ALA A 62 -54.829 -36.298 1.330 1.00 0.00 C ATOM 942 O ALA A 62 -54.297 -37.098 2.073 1.00 0.00 O ATOM 943 CB ALA A 62 -57.301 -36.007 1.463 1.00 0.00 C ATOM 0 H ALA A 62 -56.673 -33.735 0.692 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.844 -35.307 2.922 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.366 -37.015 1.872 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -58.108 -35.398 1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.390 -36.049 0.377 1.00 0.00 H new ATOM 949 N ASP A 63 -54.473 -36.221 0.078 1.00 0.00 N ATOM 950 CA ASP A 63 -53.405 -37.124 -0.439 1.00 0.00 C ATOM 951 C ASP A 63 -52.058 -36.740 0.171 1.00 0.00 C ATOM 952 O ASP A 63 -51.029 -37.280 -0.183 1.00 0.00 O ATOM 953 CB ASP A 63 -53.327 -36.997 -1.962 1.00 0.00 C ATOM 954 CG ASP A 63 -54.707 -37.261 -2.568 1.00 0.00 C ATOM 955 OD1 ASP A 63 -55.190 -38.373 -2.431 1.00 0.00 O ATOM 956 OD2 ASP A 63 -55.257 -36.345 -3.158 1.00 0.00 O ATOM 0 H ASP A 63 -54.871 -35.577 -0.606 1.00 0.00 H new ATOM 0 HA ASP A 63 -53.642 -38.152 -0.166 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -52.982 -36.000 -2.237 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -52.602 -37.707 -2.360 1.00 0.00 H new ATOM 961 N GLY A 64 -52.056 -35.820 1.094 1.00 0.00 N ATOM 962 CA GLY A 64 -50.775 -35.413 1.739 1.00 0.00 C ATOM 963 C GLY A 64 -50.132 -34.273 0.945 1.00 0.00 C ATOM 964 O GLY A 64 -49.011 -33.887 1.210 1.00 0.00 O ATOM 0 H GLY A 64 -52.886 -35.331 1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -50.959 -35.095 2.765 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.095 -36.264 1.786 1.00 0.00 H new ATOM 968 N ARG A 65 -50.823 -33.714 -0.021 1.00 0.00 N ATOM 969 CA ARG A 65 -50.216 -32.596 -0.789 1.00 0.00 C ATOM 970 C ARG A 65 -49.994 -31.426 0.169 1.00 0.00 C ATOM 971 O ARG A 65 -50.766 -30.490 0.215 1.00 0.00 O ATOM 972 CB ARG A 65 -51.155 -32.174 -1.930 1.00 0.00 C ATOM 973 CG ARG A 65 -50.373 -31.378 -2.995 1.00 0.00 C ATOM 974 CD ARG A 65 -49.734 -32.334 -4.013 1.00 0.00 C ATOM 975 NE ARG A 65 -48.881 -31.558 -4.957 1.00 0.00 N ATOM 976 CZ ARG A 65 -48.010 -32.176 -5.708 1.00 0.00 C ATOM 977 NH1 ARG A 65 -47.884 -33.472 -5.630 1.00 0.00 N ATOM 978 NH2 ARG A 65 -47.265 -31.497 -6.537 1.00 0.00 N ATOM 0 H ARG A 65 -51.766 -33.983 -0.303 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.267 -32.908 -1.225 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -51.607 -33.056 -2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -51.969 -31.566 -1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -51.043 -30.686 -3.506 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -49.600 -30.777 -2.515 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -49.134 -33.084 -3.497 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -50.509 -32.868 -4.562 1.00 0.00 H new ATOM 0 HE ARG A 65 -48.978 -30.544 -5.016 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -48.466 -34.003 -4.982 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -47.203 -33.954 -6.217 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -47.363 -30.484 -6.598 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -46.584 -31.980 -7.124 1.00 0.00 H new ATOM 992 N THR A 66 -48.937 -31.485 0.938 1.00 0.00 N ATOM 993 CA THR A 66 -48.630 -30.398 1.915 1.00 0.00 C ATOM 994 C THR A 66 -47.369 -29.679 1.456 1.00 0.00 C ATOM 995 O THR A 66 -46.309 -29.828 2.030 1.00 0.00 O ATOM 996 CB THR A 66 -48.402 -31.018 3.295 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.261 -31.863 3.250 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.633 -31.837 3.699 1.00 0.00 C ATOM 0 H THR A 66 -48.264 -32.252 0.930 1.00 0.00 H new ATOM 0 HA THR A 66 -49.457 -29.690 1.973 1.00 0.00 H new ATOM 0 HB THR A 66 -48.239 -30.227 4.027 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.477 -31.340 2.980 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.470 -32.278 4.682 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.507 -31.187 3.734 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.799 -32.629 2.969 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.471 -28.907 0.406 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.273 -28.187 -0.116 1.00 0.00 C ATOM 1008 C GLU A 67 -46.225 -26.774 0.465 1.00 0.00 C ATOM 1009 O GLU A 67 -47.185 -26.032 0.402 1.00 0.00 O ATOM 1010 CB GLU A 67 -46.359 -28.103 -1.641 1.00 0.00 C ATOM 1011 CG GLU A 67 -46.416 -29.514 -2.228 1.00 0.00 C ATOM 1012 CD GLU A 67 -46.620 -29.431 -3.741 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -47.760 -29.314 -4.159 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -45.633 -29.485 -4.456 1.00 0.00 O ATOM 0 H GLU A 67 -48.334 -28.744 -0.113 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.372 -28.728 0.175 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.244 -27.539 -1.935 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -45.495 -27.568 -2.036 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -45.494 -30.050 -2.004 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -47.230 -30.076 -1.771 1.00 0.00 H new ATOM 1021 N THR A 68 -45.109 -26.395 1.031 1.00 0.00 N ATOM 1022 CA THR A 68 -44.982 -25.033 1.619 1.00 0.00 C ATOM 1023 C THR A 68 -44.243 -24.124 0.650 1.00 0.00 C ATOM 1024 O THR A 68 -43.052 -24.251 0.449 1.00 0.00 O ATOM 1025 CB THR A 68 -44.191 -25.136 2.922 1.00 0.00 C ATOM 1026 OG1 THR A 68 -42.985 -25.847 2.687 1.00 0.00 O ATOM 1027 CG2 THR A 68 -45.025 -25.873 3.971 1.00 0.00 C ATOM 0 H THR A 68 -44.275 -26.977 1.111 1.00 0.00 H new ATOM 0 HA THR A 68 -45.972 -24.619 1.812 1.00 0.00 H new ATOM 0 HB THR A 68 -43.958 -24.135 3.286 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.582 -25.539 1.849 1.00 0.00 H new ATOM 0 HG21 THR A 68 -44.459 -25.946 4.900 1.00 0.00 H new ATOM 0 HG22 THR A 68 -45.950 -25.325 4.151 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.261 -26.874 3.610 1.00 0.00 H new ATOM 1035 N THR A 69 -44.934 -23.181 0.065 1.00 0.00 N ATOM 1036 CA THR A 69 -44.256 -22.245 -0.864 1.00 0.00 C ATOM 1037 C THR A 69 -43.521 -21.211 -0.015 1.00 0.00 C ATOM 1038 O THR A 69 -43.429 -20.048 -0.351 1.00 0.00 O ATOM 1039 CB THR A 69 -45.289 -21.565 -1.771 1.00 0.00 C ATOM 1040 OG1 THR A 69 -46.224 -22.533 -2.225 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.586 -20.934 -2.976 1.00 0.00 C ATOM 0 H THR A 69 -45.934 -23.023 0.193 1.00 0.00 H new ATOM 0 HA THR A 69 -43.552 -22.776 -1.505 1.00 0.00 H new ATOM 0 HB THR A 69 -45.806 -20.788 -1.209 1.00 0.00 H new ATOM 0 HG1 THR A 69 -46.978 -22.578 -1.600 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.324 -20.452 -3.617 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.867 -20.192 -2.630 1.00 0.00 H new ATOM 0 HG23 THR A 69 -44.066 -21.708 -3.540 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.991 -21.660 1.093 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.228 -20.746 1.999 1.00 0.00 C ATOM 1051 C LYS A 70 -40.968 -20.262 1.271 1.00 0.00 C ATOM 1052 O LYS A 70 -39.858 -20.535 1.681 1.00 0.00 O ATOM 1053 CB LYS A 70 -41.821 -21.486 3.282 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.227 -22.855 2.936 1.00 0.00 C ATOM 1055 CD LYS A 70 -40.888 -23.601 4.227 1.00 0.00 C ATOM 1056 CE LYS A 70 -40.023 -24.821 3.901 1.00 0.00 C ATOM 1057 NZ LYS A 70 -39.603 -25.485 5.167 1.00 0.00 N ATOM 0 H LYS A 70 -43.054 -22.627 1.412 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.858 -19.897 2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.092 -20.895 3.836 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -42.689 -21.611 3.930 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -41.937 -23.433 2.344 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.331 -22.732 2.328 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -40.359 -22.940 4.913 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -41.803 -23.915 4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -40.582 -25.520 3.279 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -39.146 -24.516 3.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -39.015 -26.314 4.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -39.055 -24.816 5.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -40.445 -25.789 5.696 1.00 0.00 H new ATOM 1071 N GLU A 71 -41.131 -19.553 0.186 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.945 -19.063 -0.578 1.00 0.00 C ATOM 1073 C GLU A 71 -39.449 -17.742 0.013 1.00 0.00 C ATOM 1074 O GLU A 71 -40.230 -16.884 0.378 1.00 0.00 O ATOM 1075 CB GLU A 71 -40.340 -18.844 -2.040 1.00 0.00 C ATOM 1076 CG GLU A 71 -40.742 -20.180 -2.667 1.00 0.00 C ATOM 1077 CD GLU A 71 -41.170 -19.955 -4.118 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -42.342 -19.698 -4.336 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -40.318 -20.042 -4.986 1.00 0.00 O ATOM 0 H GLU A 71 -42.036 -19.291 -0.206 1.00 0.00 H new ATOM 0 HA GLU A 71 -39.149 -19.805 -0.515 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -41.168 -18.138 -2.102 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -39.507 -18.408 -2.591 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -39.906 -20.878 -2.628 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -41.559 -20.628 -2.101 1.00 0.00 H new ATOM 1086 N VAL A 72 -38.152 -17.570 0.097 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.575 -16.308 0.646 1.00 0.00 C ATOM 1088 C VAL A 72 -36.554 -15.780 -0.355 1.00 0.00 C ATOM 1089 O VAL A 72 -35.628 -16.475 -0.726 1.00 0.00 O ATOM 1090 CB VAL A 72 -36.887 -16.599 1.987 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -37.878 -17.289 2.930 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -35.672 -17.513 1.762 1.00 0.00 C ATOM 0 H VAL A 72 -37.462 -18.261 -0.196 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.360 -15.569 0.808 1.00 0.00 H new ATOM 0 HB VAL A 72 -36.553 -15.661 2.431 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -37.390 -17.496 3.882 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -38.736 -16.638 3.096 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -38.214 -18.225 2.483 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -35.188 -17.716 2.717 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -36.000 -18.451 1.315 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -34.965 -17.021 1.094 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.709 -14.559 -0.803 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.738 -13.983 -1.787 1.00 0.00 C ATOM 1104 C VAL A 73 -35.206 -12.666 -1.247 1.00 0.00 C ATOM 1105 O VAL A 73 -35.930 -11.709 -1.045 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.417 -13.724 -3.126 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -35.358 -13.328 -4.159 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -37.152 -14.988 -3.604 1.00 0.00 C ATOM 0 H VAL A 73 -37.467 -13.934 -0.530 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.926 -14.695 -1.933 1.00 0.00 H new ATOM 0 HB VAL A 73 -37.142 -12.918 -3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.838 -13.141 -5.119 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.846 -12.424 -3.828 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.634 -14.136 -4.266 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -37.633 -14.789 -4.562 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -36.437 -15.803 -3.719 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.908 -15.269 -2.870 1.00 0.00 H new ATOM 1118 N LYS A 74 -33.937 -12.625 -1.019 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.292 -11.389 -0.489 1.00 0.00 C ATOM 1120 C LYS A 74 -32.914 -10.470 -1.652 1.00 0.00 C ATOM 1121 O LYS A 74 -31.790 -10.023 -1.762 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.032 -11.767 0.291 1.00 0.00 C ATOM 1123 CG LYS A 74 -32.407 -12.698 1.445 1.00 0.00 C ATOM 1124 CD LYS A 74 -31.158 -13.027 2.264 1.00 0.00 C ATOM 1125 CE LYS A 74 -31.528 -13.989 3.395 1.00 0.00 C ATOM 1126 NZ LYS A 74 -30.312 -14.305 4.197 1.00 0.00 N ATOM 0 H LYS A 74 -33.299 -13.405 -1.177 1.00 0.00 H new ATOM 0 HA LYS A 74 -33.988 -10.871 0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.317 -12.258 -0.369 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.547 -10.870 0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -33.156 -12.224 2.079 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -32.852 -13.614 1.057 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -30.398 -13.476 1.624 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -30.729 -12.113 2.675 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -32.291 -13.542 4.032 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -31.953 -14.904 2.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -30.563 -14.959 4.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -29.598 -14.749 3.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -29.925 -13.428 4.601 1.00 0.00 H new