USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=13 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 40:sc= -0.339! USER MOD Set 1.2: A 70 LYS NZ :NH3+ -164:sc= -0.678! (180deg=-0.298) USER MOD Set 2.1: A 51 CYS SG : rot 180:sc= -0.778! USER MOD Set 2.2: 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+ -149:sc= -0.246 (180deg=-1.05) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -141:sc= -0.16 (180deg=-1.05) USER MOD Single : A 58 THR OG1 : rot 35:sc= 0.126 USER MOD Single : A 60 THR OG1 : rot 15:sc= 0.759! USER MOD Single : A 61 ASN : amide:sc= -5.33! C(o=-5.3!,f=-9.7!) USER MOD Single : A 66 THR OG1 : rot 61:sc= 0.928 USER MOD Single : A 69 THR OG1 : rot 82:sc= 0.89 USER MOD Single : A 74 LYS NZ :NH3+ -164:sc= -0.0204 (180deg=-0.323) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -44.128 -8.806 0.163 1.00 0.00 N ATOM 733 CA ARG A 49 -43.301 -7.632 0.597 1.00 0.00 C ATOM 734 C ARG A 49 -42.578 -7.030 -0.612 1.00 0.00 C ATOM 735 O ARG A 49 -42.018 -7.734 -1.428 1.00 0.00 O ATOM 736 CB ARG A 49 -42.269 -8.094 1.628 1.00 0.00 C ATOM 737 CG ARG A 49 -42.972 -8.882 2.740 1.00 0.00 C ATOM 738 CD ARG A 49 -43.983 -7.983 3.461 1.00 0.00 C ATOM 739 NE ARG A 49 -44.269 -8.545 4.811 1.00 0.00 N ATOM 740 CZ ARG A 49 -44.864 -7.810 5.711 1.00 0.00 C ATOM 741 NH1 ARG A 49 -45.210 -6.584 5.428 1.00 0.00 N ATOM 742 NH2 ARG A 49 -45.113 -8.301 6.894 1.00 0.00 N ATOM 0 HA ARG A 49 -43.951 -6.877 1.039 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -41.514 -8.717 1.148 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -41.751 -7.233 2.050 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -43.480 -9.749 2.317 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -42.237 -9.259 3.451 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -43.587 -6.972 3.552 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -44.903 -7.914 2.881 1.00 0.00 H new ATOM 0 HE ARG A 49 -44.000 -9.504 5.032 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -45.016 -6.200 4.503 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -45.675 -6.010 6.131 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -44.843 -9.259 7.116 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -45.578 -7.727 7.597 1.00 0.00 H new ATOM 756 N SER A 50 -42.596 -5.727 -0.739 1.00 0.00 N ATOM 757 CA SER A 50 -41.923 -5.072 -1.899 1.00 0.00 C ATOM 758 C SER A 50 -40.400 -5.158 -1.755 1.00 0.00 C ATOM 759 O SER A 50 -39.727 -5.733 -2.586 1.00 0.00 O ATOM 760 CB SER A 50 -42.342 -3.602 -1.961 1.00 0.00 C ATOM 761 OG SER A 50 -43.761 -3.517 -1.962 1.00 0.00 O ATOM 0 H SER A 50 -43.050 -5.088 -0.086 1.00 0.00 H new ATOM 0 HA SER A 50 -42.219 -5.585 -2.814 1.00 0.00 H new ATOM 0 HB2 SER A 50 -41.934 -3.060 -1.108 1.00 0.00 H new ATOM 0 HB3 SER A 50 -41.938 -3.134 -2.859 1.00 0.00 H new ATOM 0 HG SER A 50 -44.032 -2.576 -2.000 1.00 0.00 H new ATOM 767 N CYS A 51 -39.849 -4.583 -0.716 1.00 0.00 N ATOM 768 CA CYS A 51 -38.365 -4.629 -0.534 1.00 0.00 C ATOM 769 C CYS A 51 -37.895 -6.086 -0.529 1.00 0.00 C ATOM 770 O CYS A 51 -37.903 -6.753 -1.544 1.00 0.00 O ATOM 771 CB CYS A 51 -37.990 -3.967 0.794 1.00 0.00 C ATOM 772 SG CYS A 51 -36.221 -4.203 1.105 1.00 0.00 S ATOM 0 H CYS A 51 -40.360 -4.085 0.013 1.00 0.00 H new ATOM 0 HA CYS A 51 -37.884 -4.095 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -38.226 -2.903 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -38.574 -4.399 1.606 1.00 0.00 H new ATOM 0 HG CYS A 51 -35.899 -3.639 2.232 1.00 0.00 H new ATOM 777 N SER A 52 -37.492 -6.593 0.604 1.00 0.00 N ATOM 778 CA SER A 52 -37.041 -8.011 0.653 1.00 0.00 C ATOM 779 C SER A 52 -38.138 -8.883 0.038 1.00 0.00 C ATOM 780 O SER A 52 -39.229 -8.971 0.564 1.00 0.00 O ATOM 781 CB SER A 52 -36.808 -8.428 2.106 1.00 0.00 C ATOM 782 OG SER A 52 -35.792 -7.609 2.672 1.00 0.00 O ATOM 0 H SER A 52 -37.456 -6.091 1.491 1.00 0.00 H new ATOM 0 HA SER A 52 -36.109 -8.129 0.100 1.00 0.00 H new ATOM 0 HB2 SER A 52 -37.731 -8.330 2.677 1.00 0.00 H new ATOM 0 HB3 SER A 52 -36.514 -9.477 2.153 1.00 0.00 H new ATOM 0 HG SER A 52 -35.641 -7.872 3.604 1.00 0.00 H new ATOM 788 N LYS A 53 -37.883 -9.509 -1.080 1.00 0.00 N ATOM 789 CA LYS A 53 -38.948 -10.335 -1.707 1.00 0.00 C ATOM 790 C LYS A 53 -39.125 -11.629 -0.914 1.00 0.00 C ATOM 791 O LYS A 53 -38.369 -12.569 -1.054 1.00 0.00 O ATOM 792 CB LYS A 53 -38.551 -10.662 -3.152 1.00 0.00 C ATOM 793 CG LYS A 53 -39.738 -11.303 -3.900 1.00 0.00 C ATOM 794 CD LYS A 53 -40.642 -10.212 -4.492 1.00 0.00 C ATOM 795 CE LYS A 53 -41.763 -10.862 -5.307 1.00 0.00 C ATOM 796 NZ LYS A 53 -41.178 -11.834 -6.273 1.00 0.00 N ATOM 0 H LYS A 53 -36.994 -9.484 -1.579 1.00 0.00 H new ATOM 0 HA LYS A 53 -39.888 -9.783 -1.706 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -38.237 -9.753 -3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -37.699 -11.342 -3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -39.369 -11.951 -4.695 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -40.312 -11.930 -3.218 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -41.065 -9.603 -3.693 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -40.057 -9.545 -5.126 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -42.462 -11.370 -4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -42.328 -10.098 -5.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -41.773 -11.878 -7.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -40.219 -11.528 -6.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -41.132 -12.775 -5.834 1.00 0.00 H new ATOM 810 N VAL A 54 -40.138 -11.675 -0.088 1.00 0.00 N ATOM 811 CA VAL A 54 -40.416 -12.893 0.729 1.00 0.00 C ATOM 812 C VAL A 54 -41.882 -13.297 0.541 1.00 0.00 C ATOM 813 O VAL A 54 -42.788 -12.572 0.898 1.00 0.00 O ATOM 814 CB VAL A 54 -40.140 -12.579 2.206 1.00 0.00 C ATOM 815 CG1 VAL A 54 -41.205 -11.617 2.759 1.00 0.00 C ATOM 816 CG2 VAL A 54 -40.146 -13.881 3.015 1.00 0.00 C ATOM 0 H VAL A 54 -40.794 -10.908 0.057 1.00 0.00 H new ATOM 0 HA VAL A 54 -39.774 -13.715 0.412 1.00 0.00 H new ATOM 0 HB VAL A 54 -39.164 -12.102 2.289 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -40.994 -11.405 3.807 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.187 -10.688 2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -42.190 -12.076 2.672 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -39.950 -13.659 4.064 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -41.119 -14.363 2.922 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.373 -14.549 2.635 1.00 0.00 H new ATOM 826 N ILE A 55 -42.114 -14.455 -0.023 1.00 0.00 N ATOM 827 CA ILE A 55 -43.513 -14.942 -0.248 1.00 0.00 C ATOM 828 C ILE A 55 -43.646 -16.356 0.338 1.00 0.00 C ATOM 829 O ILE A 55 -42.833 -17.227 0.091 1.00 0.00 O ATOM 830 CB ILE A 55 -43.839 -14.952 -1.768 1.00 0.00 C ATOM 831 CG1 ILE A 55 -42.555 -15.084 -2.606 1.00 0.00 C ATOM 832 CG2 ILE A 55 -44.539 -13.645 -2.160 1.00 0.00 C ATOM 833 CD1 ILE A 55 -41.885 -16.438 -2.350 1.00 0.00 C ATOM 0 H ILE A 55 -41.385 -15.093 -0.342 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.219 -14.275 0.246 1.00 0.00 H new ATOM 0 HB ILE A 55 -44.488 -15.806 -1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -42.793 -14.984 -3.665 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -41.866 -14.277 -2.356 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -44.765 -13.659 -3.226 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -45.465 -13.545 -1.594 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -43.885 -12.801 -1.938 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -40.979 -16.515 -2.950 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -41.629 -16.523 -1.294 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -42.570 -17.240 -2.623 1.00 0.00 H new ATOM 845 N THR A 56 -44.673 -16.583 1.120 1.00 0.00 N ATOM 846 CA THR A 56 -44.886 -17.928 1.738 1.00 0.00 C ATOM 847 C THR A 56 -46.315 -18.384 1.450 1.00 0.00 C ATOM 848 O THR A 56 -47.268 -17.838 1.969 1.00 0.00 O ATOM 849 CB THR A 56 -44.669 -17.826 3.255 1.00 0.00 C ATOM 850 OG1 THR A 56 -43.283 -17.656 3.519 1.00 0.00 O ATOM 851 CG2 THR A 56 -45.169 -19.096 3.953 1.00 0.00 C ATOM 0 H THR A 56 -45.379 -15.887 1.358 1.00 0.00 H new ATOM 0 HA THR A 56 -44.182 -18.648 1.321 1.00 0.00 H new ATOM 0 HB THR A 56 -45.228 -16.972 3.637 1.00 0.00 H new ATOM 0 HG1 THR A 56 -43.140 -17.589 4.486 1.00 0.00 H new ATOM 0 HG21 THR A 56 -45.008 -19.008 5.027 1.00 0.00 H new ATOM 0 HG22 THR A 56 -46.233 -19.225 3.755 1.00 0.00 H new ATOM 0 HG23 THR A 56 -44.622 -19.959 3.574 1.00 0.00 H new ATOM 859 N LYS A 57 -46.457 -19.403 0.644 1.00 0.00 N ATOM 860 CA LYS A 57 -47.828 -19.949 0.321 1.00 0.00 C ATOM 861 C LYS A 57 -47.854 -21.439 0.669 1.00 0.00 C ATOM 862 O LYS A 57 -47.171 -22.237 0.058 1.00 0.00 O ATOM 863 CB LYS A 57 -48.175 -19.739 -1.176 1.00 0.00 C ATOM 864 CG LYS A 57 -47.432 -18.510 -1.712 1.00 0.00 C ATOM 865 CD LYS A 57 -47.814 -18.284 -3.177 1.00 0.00 C ATOM 866 CE LYS A 57 -47.150 -17.006 -3.688 1.00 0.00 C ATOM 867 NZ LYS A 57 -47.536 -15.862 -2.815 1.00 0.00 N ATOM 0 H LYS A 57 -45.685 -19.889 0.189 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.575 -19.415 0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.898 -20.623 -1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -49.250 -19.606 -1.295 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.685 -17.631 -1.119 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -46.355 -18.655 -1.624 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -47.500 -19.135 -3.781 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -48.897 -18.207 -3.273 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -46.066 -17.124 -3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -47.455 -16.811 -4.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -47.694 -15.017 -3.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -48.410 -16.096 -2.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -46.774 -15.674 -2.133 1.00 0.00 H new ATOM 881 N THR A 58 -48.630 -21.816 1.655 1.00 0.00 N ATOM 882 CA THR A 58 -48.705 -23.255 2.067 1.00 0.00 C ATOM 883 C THR A 58 -50.096 -23.810 1.755 1.00 0.00 C ATOM 884 O THR A 58 -51.101 -23.193 2.047 1.00 0.00 O ATOM 885 CB THR A 58 -48.457 -23.359 3.574 1.00 0.00 C ATOM 886 OG1 THR A 58 -49.472 -22.646 4.269 1.00 0.00 O ATOM 887 CG2 THR A 58 -47.089 -22.765 3.914 1.00 0.00 C ATOM 0 H THR A 58 -49.220 -21.185 2.197 1.00 0.00 H new ATOM 0 HA THR A 58 -47.953 -23.826 1.522 1.00 0.00 H new ATOM 0 HB THR A 58 -48.477 -24.407 3.873 1.00 0.00 H new ATOM 0 HG1 THR A 58 -50.322 -22.736 3.789 1.00 0.00 H new ATOM 0 HG21 THR A 58 -46.916 -22.841 4.988 1.00 0.00 H new ATOM 0 HG22 THR A 58 -46.312 -23.313 3.382 1.00 0.00 H new ATOM 0 HG23 THR A 58 -47.063 -21.717 3.615 1.00 0.00 H new ATOM 895 N VAL A 59 -50.154 -24.985 1.181 1.00 0.00 N ATOM 896 CA VAL A 59 -51.473 -25.623 0.860 1.00 0.00 C ATOM 897 C VAL A 59 -51.451 -27.067 1.364 1.00 0.00 C ATOM 898 O VAL A 59 -50.577 -27.838 1.018 1.00 0.00 O ATOM 899 CB VAL A 59 -51.745 -25.586 -0.657 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.378 -24.206 -1.215 1.00 0.00 C ATOM 901 CG2 VAL A 59 -50.931 -26.664 -1.391 1.00 0.00 C ATOM 0 H VAL A 59 -49.338 -25.537 0.918 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.274 -25.071 1.352 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.805 -25.782 -0.817 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.572 -24.184 -2.287 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -51.980 -23.442 -0.722 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.321 -24.009 -1.033 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.142 -26.615 -2.459 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.867 -26.494 -1.223 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.205 -27.648 -1.012 1.00 0.00 H new ATOM 911 N THR A 60 -52.398 -27.428 2.195 1.00 0.00 N ATOM 912 CA THR A 60 -52.441 -28.818 2.756 1.00 0.00 C ATOM 913 C THR A 60 -53.581 -29.613 2.115 1.00 0.00 C ATOM 914 O THR A 60 -54.737 -29.251 2.220 1.00 0.00 O ATOM 915 CB THR A 60 -52.674 -28.741 4.266 1.00 0.00 C ATOM 916 OG1 THR A 60 -53.982 -28.244 4.515 1.00 0.00 O ATOM 917 CG2 THR A 60 -51.641 -27.807 4.899 1.00 0.00 C ATOM 0 H THR A 60 -53.150 -26.816 2.512 1.00 0.00 H new ATOM 0 HA THR A 60 -51.495 -29.317 2.545 1.00 0.00 H new ATOM 0 HB THR A 60 -52.573 -29.735 4.701 1.00 0.00 H new ATOM 0 HG1 THR A 60 -54.511 -28.289 3.691 1.00 0.00 H new ATOM 0 HG21 THR A 60 -51.809 -27.754 5.975 1.00 0.00 H new ATOM 0 HG22 THR A 60 -50.639 -28.190 4.707 1.00 0.00 H new ATOM 0 HG23 THR A 60 -51.738 -26.811 4.467 1.00 0.00 H new ATOM 925 N ASN A 61 -53.258 -30.706 1.466 1.00 0.00 N ATOM 926 CA ASN A 61 -54.316 -31.565 0.816 1.00 0.00 C ATOM 927 C ASN A 61 -54.472 -32.871 1.650 1.00 0.00 C ATOM 928 O ASN A 61 -53.506 -33.356 2.204 1.00 0.00 O ATOM 929 CB ASN A 61 -53.901 -31.888 -0.636 1.00 0.00 C ATOM 930 CG ASN A 61 -53.283 -30.641 -1.271 1.00 0.00 C ATOM 931 OD1 ASN A 61 -53.377 -29.558 -0.728 1.00 0.00 O ATOM 932 ND2 ASN A 61 -52.651 -30.747 -2.408 1.00 0.00 N ATOM 0 H ASN A 61 -52.303 -31.047 1.354 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.270 -31.039 0.788 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -53.185 -32.710 -0.648 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -54.768 -32.212 -1.211 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -52.236 -29.921 -2.840 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -52.572 -31.656 -2.865 1.00 0.00 H new ATOM 939 N ALA A 62 -55.671 -33.428 1.796 1.00 0.00 N ATOM 940 CA ALA A 62 -55.833 -34.656 2.642 1.00 0.00 C ATOM 941 C ALA A 62 -55.184 -35.893 2.005 1.00 0.00 C ATOM 942 O ALA A 62 -54.771 -36.800 2.699 1.00 0.00 O ATOM 943 CB ALA A 62 -57.325 -34.926 2.844 1.00 0.00 C ATOM 0 H ALA A 62 -56.529 -33.082 1.366 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.334 -34.472 3.593 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.454 -35.817 3.458 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.785 -34.073 3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.801 -35.081 1.876 1.00 0.00 H new ATOM 949 N ASP A 63 -55.102 -35.963 0.707 1.00 0.00 N ATOM 950 CA ASP A 63 -54.495 -37.169 0.073 1.00 0.00 C ATOM 951 C ASP A 63 -53.001 -37.228 0.399 1.00 0.00 C ATOM 952 O ASP A 63 -52.289 -38.098 -0.059 1.00 0.00 O ATOM 953 CB ASP A 63 -54.681 -37.094 -1.443 1.00 0.00 C ATOM 954 CG ASP A 63 -56.158 -36.864 -1.769 1.00 0.00 C ATOM 955 OD1 ASP A 63 -56.746 -35.982 -1.165 1.00 0.00 O ATOM 956 OD2 ASP A 63 -56.676 -37.573 -2.616 1.00 0.00 O ATOM 0 H ASP A 63 -55.426 -35.244 0.060 1.00 0.00 H new ATOM 0 HA ASP A 63 -54.984 -38.064 0.459 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -54.077 -36.285 -1.854 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -54.335 -38.017 -1.908 1.00 0.00 H new ATOM 961 N GLY A 64 -52.526 -36.318 1.208 1.00 0.00 N ATOM 962 CA GLY A 64 -51.079 -36.326 1.590 1.00 0.00 C ATOM 963 C GLY A 64 -50.287 -35.360 0.702 1.00 0.00 C ATOM 964 O GLY A 64 -49.078 -35.289 0.788 1.00 0.00 O ATOM 0 H GLY A 64 -53.077 -35.567 1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -50.971 -36.040 2.636 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.676 -37.334 1.492 1.00 0.00 H new ATOM 968 N ARG A 65 -50.947 -34.596 -0.142 1.00 0.00 N ATOM 969 CA ARG A 65 -50.205 -33.629 -1.005 1.00 0.00 C ATOM 970 C ARG A 65 -50.158 -32.284 -0.271 1.00 0.00 C ATOM 971 O ARG A 65 -51.163 -31.623 -0.108 1.00 0.00 O ATOM 972 CB ARG A 65 -50.938 -33.487 -2.363 1.00 0.00 C ATOM 973 CG ARG A 65 -50.236 -34.318 -3.450 1.00 0.00 C ATOM 974 CD ARG A 65 -50.383 -35.812 -3.145 1.00 0.00 C ATOM 975 NE ARG A 65 -51.745 -36.270 -3.538 1.00 0.00 N ATOM 976 CZ ARG A 65 -51.994 -37.545 -3.657 1.00 0.00 C ATOM 977 NH1 ARG A 65 -51.050 -38.418 -3.434 1.00 0.00 N ATOM 978 NH2 ARG A 65 -53.187 -37.948 -4.001 1.00 0.00 N ATOM 0 H ARG A 65 -51.959 -34.603 -0.267 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.190 -33.976 -1.200 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -51.972 -33.815 -2.259 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -50.964 -32.439 -2.660 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -50.667 -34.094 -4.426 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -49.180 -34.051 -3.499 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -49.627 -36.380 -3.687 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -50.219 -35.995 -2.083 1.00 0.00 H new ATOM 0 HE ARG A 65 -52.482 -35.587 -3.714 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -50.117 -38.103 -3.167 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -51.245 -39.415 -3.527 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -53.925 -37.266 -4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -53.381 -38.945 -4.094 1.00 0.00 H new ATOM 992 N THR A 66 -48.998 -31.885 0.184 1.00 0.00 N ATOM 993 CA THR A 66 -48.873 -30.594 0.923 1.00 0.00 C ATOM 994 C THR A 66 -47.650 -29.834 0.410 1.00 0.00 C ATOM 995 O THR A 66 -46.525 -30.159 0.734 1.00 0.00 O ATOM 996 CB THR A 66 -48.703 -30.892 2.411 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.405 -31.423 2.642 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.759 -31.911 2.852 1.00 0.00 C ATOM 0 H THR A 66 -48.126 -32.403 0.074 1.00 0.00 H new ATOM 0 HA THR A 66 -49.765 -29.987 0.768 1.00 0.00 H new ATOM 0 HB THR A 66 -48.826 -29.972 2.983 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.730 -30.763 2.379 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.638 -32.124 3.914 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.754 -31.503 2.675 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.637 -32.832 2.281 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.858 -28.832 -0.406 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.704 -28.057 -0.961 1.00 0.00 C ATOM 1008 C GLU A 67 -46.471 -26.791 -0.133 1.00 0.00 C ATOM 1009 O GLU A 67 -47.377 -26.019 0.109 1.00 0.00 O ATOM 1010 CB GLU A 67 -47.014 -27.660 -2.407 1.00 0.00 C ATOM 1011 CG GLU A 67 -47.434 -28.899 -3.201 1.00 0.00 C ATOM 1012 CD GLU A 67 -47.830 -28.484 -4.620 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -47.139 -27.655 -5.188 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -48.818 -29.003 -5.114 1.00 0.00 O ATOM 0 H GLU A 67 -48.778 -28.516 -0.713 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.808 -28.677 -0.925 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.810 -26.915 -2.428 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -46.137 -27.202 -2.865 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -46.615 -29.617 -3.236 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -48.271 -29.394 -2.708 1.00 0.00 H new ATOM 1021 N THR A 68 -45.254 -26.576 0.300 1.00 0.00 N ATOM 1022 CA THR A 68 -44.932 -25.368 1.110 1.00 0.00 C ATOM 1023 C THR A 68 -44.149 -24.378 0.257 1.00 0.00 C ATOM 1024 O THR A 68 -42.994 -24.588 -0.056 1.00 0.00 O ATOM 1025 CB THR A 68 -44.080 -25.800 2.300 1.00 0.00 C ATOM 1026 OG1 THR A 68 -42.957 -26.535 1.833 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.912 -26.678 3.236 1.00 0.00 C ATOM 0 H THR A 68 -44.463 -27.195 0.123 1.00 0.00 H new ATOM 0 HA THR A 68 -45.849 -24.892 1.457 1.00 0.00 H new ATOM 0 HB THR A 68 -43.739 -24.918 2.842 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.609 -26.118 1.018 1.00 0.00 H new ATOM 0 HG21 THR A 68 -44.301 -26.985 4.085 1.00 0.00 H new ATOM 0 HG22 THR A 68 -45.773 -26.114 3.594 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.255 -27.561 2.697 1.00 0.00 H new ATOM 1035 N THR A 69 -44.764 -23.284 -0.108 1.00 0.00 N ATOM 1036 CA THR A 69 -44.053 -22.265 -0.922 1.00 0.00 C ATOM 1037 C THR A 69 -43.353 -21.317 0.048 1.00 0.00 C ATOM 1038 O THR A 69 -43.200 -20.138 -0.200 1.00 0.00 O ATOM 1039 CB THR A 69 -45.064 -21.504 -1.787 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.978 -22.429 -2.358 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.335 -20.753 -2.905 1.00 0.00 C ATOM 0 H THR A 69 -45.730 -23.055 0.125 1.00 0.00 H new ATOM 0 HA THR A 69 -43.324 -22.728 -1.587 1.00 0.00 H new ATOM 0 HB THR A 69 -45.601 -20.786 -1.167 1.00 0.00 H new ATOM 0 HG1 THR A 69 -46.671 -22.651 -1.702 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.061 -20.215 -3.515 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.631 -20.044 -2.468 1.00 0.00 H new ATOM 0 HG23 THR A 69 -43.794 -21.465 -3.528 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.923 -21.855 1.157 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.207 -21.020 2.174 1.00 0.00 C ATOM 1051 C LYS A 70 -40.873 -20.553 1.581 1.00 0.00 C ATOM 1052 O LYS A 70 -39.812 -20.866 2.085 1.00 0.00 O ATOM 1053 CB LYS A 70 -41.943 -21.828 3.455 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.301 -23.179 3.115 1.00 0.00 C ATOM 1055 CD LYS A 70 -41.288 -24.061 4.365 1.00 0.00 C ATOM 1056 CE LYS A 70 -40.374 -25.267 4.134 1.00 0.00 C ATOM 1057 NZ LYS A 70 -40.872 -26.051 2.968 1.00 0.00 N ATOM 0 H LYS A 70 -43.035 -22.838 1.406 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.829 -20.162 2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.288 -21.264 4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -42.879 -21.988 3.991 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -41.858 -23.669 2.316 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.285 -23.030 2.750 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -40.939 -23.487 5.224 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -42.299 -24.397 4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -39.352 -24.933 3.952 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -40.350 -25.895 5.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -40.434 -26.994 2.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -41.905 -26.149 3.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -40.624 -25.558 2.087 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.914 -19.809 0.504 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.648 -19.331 -0.134 1.00 0.00 C ATOM 1073 C GLU A 71 -39.319 -17.916 0.347 1.00 0.00 C ATOM 1074 O GLU A 71 -40.193 -17.088 0.510 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.824 -19.314 -1.653 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.966 -20.747 -2.169 1.00 0.00 C ATOM 1077 CD GLU A 71 -40.116 -20.729 -3.691 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -40.689 -19.780 -4.199 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -39.653 -21.664 -4.324 1.00 0.00 O ATOM 0 H GLU A 71 -41.771 -19.511 0.038 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.835 -20.003 0.141 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.705 -18.731 -1.921 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.968 -18.831 -2.123 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -39.093 -21.335 -1.886 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.833 -21.225 -1.713 1.00 0.00 H new ATOM 1086 N VAL A 72 -38.057 -17.632 0.560 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.637 -16.274 1.011 1.00 0.00 C ATOM 1088 C VAL A 72 -36.520 -15.794 0.087 1.00 0.00 C ATOM 1089 O VAL A 72 -35.501 -16.443 -0.042 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.134 -16.352 2.460 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -38.167 -17.097 3.314 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -35.791 -17.101 2.514 1.00 0.00 C ATOM 0 H VAL A 72 -37.292 -18.295 0.438 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.474 -15.577 0.972 1.00 0.00 H new ATOM 0 HB VAL A 72 -36.993 -15.342 2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -37.814 -17.155 4.344 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -39.116 -16.562 3.285 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -38.306 -18.104 2.921 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -35.443 -17.151 3.546 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -35.922 -18.111 2.126 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -35.055 -16.572 1.908 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.696 -14.669 -0.560 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.628 -14.154 -1.477 1.00 0.00 C ATOM 1104 C VAL A 73 -35.321 -12.705 -1.134 1.00 0.00 C ATOM 1105 O VAL A 73 -36.142 -11.817 -1.267 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.087 -14.228 -2.929 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -34.905 -13.902 -3.847 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -36.613 -15.635 -3.250 1.00 0.00 C ATOM 0 H VAL A 73 -37.530 -14.085 -0.495 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.737 -14.770 -1.351 1.00 0.00 H new ATOM 0 HB VAL A 73 -36.890 -13.508 -3.087 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.227 -13.953 -4.887 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.541 -12.898 -3.629 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.104 -14.622 -3.679 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -36.937 -15.674 -4.290 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -35.820 -16.365 -3.090 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.456 -15.866 -2.598 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.133 -12.478 -0.694 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.709 -11.099 -0.323 1.00 0.00 C ATOM 1120 C LYS A 74 -33.714 -10.212 -1.570 1.00 0.00 C ATOM 1121 O LYS A 74 -33.566 -10.683 -2.680 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.297 -11.143 0.266 1.00 0.00 C ATOM 1123 CG LYS A 74 -31.924 -9.763 0.808 1.00 0.00 C ATOM 1124 CD LYS A 74 -30.573 -9.842 1.522 1.00 0.00 C ATOM 1125 CE LYS A 74 -30.247 -8.486 2.152 1.00 0.00 C ATOM 1126 NZ LYS A 74 -30.058 -7.472 1.078 1.00 0.00 N ATOM 0 H LYS A 74 -33.418 -13.194 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.399 -10.691 0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -32.248 -11.884 1.064 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.583 -11.450 -0.498 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -31.874 -9.042 -0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -32.692 -9.412 1.498 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -30.601 -10.614 2.291 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -29.792 -10.123 0.815 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -31.053 -8.179 2.818 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -29.344 -8.562 2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -29.580 -6.636 1.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -29.478 -7.877 0.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -30.985 -7.194 0.697 1.00 0.00 H new