==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 15-MAY-12 4F6V . COMPND 2 MOLECULE: DEHYDROSQUALENE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR F.-Y.LIN,Y.ZHANG,Y.-L.LIU,E.OLDFIELD . 281 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14077.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 211 75.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 6 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 168 59.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 1 0 3 2 0 0 0 1 0 1 2 1 1 0 1 0 0 2 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A M 0 0 155 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 109.1 33.0 -17.1 35.0 2 2 A T > - 0 0 84 1,-0.1 4,-1.2 3,-0.0 5,-0.1 -0.041 360.0-106.0 -66.6 173.5 36.3 -18.1 33.3 3 3 A M H >> S+ 0 0 147 2,-0.2 4,-2.2 1,-0.2 3,-0.6 0.956 121.4 55.0 -67.7 -52.4 38.2 -16.0 30.8 4 4 A M H 3> S+ 0 0 46 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.907 106.0 54.5 -44.1 -43.1 37.2 -18.0 27.9 5 5 A D H 3> S+ 0 0 64 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.898 105.6 51.8 -59.2 -42.4 33.6 -17.4 29.0 6 6 A M H S+ 0 0 120 -2,-0.4 4,-1.9 -3,-0.2 -1,-0.1 0.812 83.3 50.4 -67.3 -33.8 18.5 -8.9 16.5 21 21 A S H > S+ 0 0 14 2,-0.2 4,-2.1 3,-0.2 -1,-0.2 0.953 115.4 38.9 -72.1 -49.6 17.0 -11.6 14.2 22 22 A F H > S+ 0 0 34 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.864 117.4 50.5 -71.5 -38.4 20.0 -14.0 14.2 23 23 A S H X S+ 0 0 8 -4,-2.4 4,-2.1 -8,-0.3 -1,-0.2 0.958 108.8 52.8 -59.1 -51.8 20.7 -13.4 17.9 24 24 A Y H < S+ 0 0 60 -4,-1.9 -2,-0.2 -5,-0.3 4,-0.2 0.935 118.8 35.5 -48.0 -50.4 17.1 -14.0 18.7 25 25 A A H >< S+ 0 0 0 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.945 117.4 47.1 -71.9 -51.5 17.1 -17.4 16.8 26 26 A F H >< S+ 0 0 19 -4,-3.1 3,-1.7 1,-0.3 -1,-0.2 0.729 95.9 71.3 -78.5 -17.4 20.6 -18.7 17.5 27 27 A D T 3< S+ 0 0 24 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.1 0.634 88.8 68.4 -68.4 -8.3 20.6 -18.1 21.2 28 28 A L T < S+ 0 0 84 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.586 80.5 100.9 -88.4 -6.1 18.1 -20.9 21.4 29 29 A L S < S- 0 0 8 -3,-1.7 206,-0.1 1,-0.1 2,-0.0 -0.206 90.7 -79.1 -67.4 164.5 20.8 -23.5 20.4 30 30 A P >> - 0 0 53 0, 0.0 4,-2.8 0, 0.0 3,-1.2 -0.355 52.8-100.9 -58.8 151.8 22.5 -25.7 22.9 31 31 A E H 3> S+ 0 0 98 1,-0.3 4,-1.8 2,-0.2 5,-0.2 0.762 118.5 49.2 -44.6 -50.1 25.3 -23.9 24.9 32 32 A D H 3> S+ 0 0 117 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.822 117.3 39.2 -67.5 -36.0 28.2 -25.3 22.9 33 33 A Q H <> S+ 0 0 37 -3,-1.2 4,-2.4 2,-0.2 -2,-0.2 0.866 111.2 59.5 -81.2 -45.1 26.8 -24.5 19.5 34 34 A R H X S+ 0 0 63 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.887 108.9 44.2 -32.1 -60.7 25.4 -21.2 20.6 35 35 A K H X S+ 0 0 32 -4,-1.8 4,-2.1 -5,-0.2 5,-0.2 0.913 108.5 55.6 -71.3 -40.6 28.8 -20.0 21.6 36 36 A A H X S+ 0 0 7 -4,-1.3 4,-2.0 1,-0.2 -1,-0.2 0.919 110.4 48.4 -53.2 -39.7 30.5 -21.3 18.4 37 37 A V H X S+ 0 0 4 -4,-2.4 4,-2.9 1,-0.2 5,-0.2 0.913 106.5 54.8 -71.6 -42.2 28.0 -19.2 16.5 38 38 A W H X S+ 0 0 12 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.908 111.9 45.9 -50.2 -46.9 28.6 -16.1 18.6 39 39 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.861 112.4 47.1 -70.8 -44.6 32.3 -16.3 17.8 40 40 A I H X S+ 0 0 1 -4,-2.0 4,-2.4 -5,-0.2 5,-0.2 0.955 114.8 49.3 -63.9 -41.3 31.9 -17.0 14.0 41 41 A Y H X S+ 0 0 35 -4,-2.9 4,-2.8 1,-0.2 -2,-0.2 0.902 109.8 49.9 -56.7 -49.7 29.5 -14.1 13.9 42 42 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -1,-0.2 0.884 110.5 50.0 -65.4 -40.6 31.8 -11.7 15.8 43 43 A V H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.936 112.8 46.4 -55.5 -52.5 34.7 -12.5 13.5 44 44 A C H X S+ 0 0 16 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.882 111.3 53.1 -65.1 -34.1 32.6 -11.9 10.4 45 45 A R H X S+ 0 0 50 -4,-2.8 4,-1.5 -5,-0.2 -1,-0.2 0.922 108.7 48.6 -63.1 -44.7 31.3 -8.7 11.9 46 46 A K H < S+ 0 0 55 -4,-2.2 4,-0.4 2,-0.2 -1,-0.2 0.860 111.8 49.6 -65.6 -41.0 34.8 -7.4 12.6 47 47 A I H >< S+ 0 0 0 -4,-2.1 3,-1.2 1,-0.2 4,-0.2 0.938 110.7 50.2 -58.8 -46.7 35.8 -8.2 9.0 48 48 A D H 3< S+ 0 0 74 -4,-2.4 3,-0.2 1,-0.3 -2,-0.2 0.788 119.4 37.1 -65.5 -25.2 32.8 -6.5 7.7 49 49 A D T 3< S+ 0 0 58 -4,-1.5 3,-0.4 1,-0.1 -1,-0.3 0.387 87.8 103.2-102.7 1.8 33.5 -3.4 9.8 50 50 A S S < S+ 0 0 8 -3,-1.2 7,-0.4 -4,-0.4 8,-0.3 0.599 70.7 60.1 -71.5 -16.0 37.3 -3.4 9.5 51 51 A I 0 0 58 -3,-0.2 -1,-0.2 -4,-0.2 5,-0.1 0.899 360.0 360.0 -88.8 -44.3 37.8 -0.7 6.9 52 52 A D 0 0 168 -3,-0.4 -1,-0.1 0, 0.0 -3,-0.0 -0.034 360.0 360.0 -13.1 360.0 36.2 2.0 9.0 53 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 54 56 A D 0 0 121 0, 0.0 4,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 145.0 42.6 1.6 5.7 55 57 A I > + 0 0 54 1,-0.2 4,-2.1 2,-0.1 5,-0.2 0.443 360.0 108.4 -76.4 6.1 43.2 -2.0 5.1 56 58 A Q H > S+ 0 0 130 1,-0.2 4,-1.3 2,-0.2 3,-0.4 0.926 78.4 35.9 -47.2 -70.0 45.2 -1.9 8.3 57 59 A F H > S+ 0 0 49 -7,-0.4 4,-2.1 -3,-0.3 -1,-0.2 0.804 113.1 60.2 -56.0 -35.4 42.9 -3.8 10.7 58 60 A L H > S+ 0 0 0 -4,-0.4 4,-2.1 -8,-0.3 -1,-0.2 0.905 102.2 51.2 -67.4 -40.3 41.8 -6.2 8.0 59 61 A N H X S+ 0 0 47 -4,-2.1 4,-2.0 -3,-0.4 -1,-0.2 0.872 110.0 51.5 -59.6 -39.0 45.3 -7.5 7.3 60 62 A Q H X S+ 0 0 62 -4,-1.3 4,-2.9 -5,-0.2 19,-0.4 0.918 108.2 50.4 -66.7 -44.4 45.7 -8.2 11.1 61 63 A I H X S+ 0 0 1 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.898 111.5 48.9 -55.7 -48.4 42.4 -10.1 11.3 62 64 A K H X S+ 0 0 44 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.874 110.9 49.6 -64.1 -38.1 43.5 -12.3 8.3 63 65 A E H X S+ 0 0 85 -4,-2.0 4,-2.8 2,-0.2 5,-0.2 0.956 110.6 50.7 -67.3 -43.0 46.9 -12.9 9.9 64 66 A D H X S+ 0 0 3 -4,-2.9 4,-2.2 2,-0.2 -2,-0.2 0.931 111.3 47.9 -52.8 -50.2 45.2 -13.9 13.2 65 67 A I H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.922 111.6 51.1 -63.6 -34.0 42.9 -16.2 11.3 66 68 A Q H X S+ 0 0 80 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.841 107.2 52.6 -73.4 -35.9 46.0 -17.6 9.5 67 69 A S H X S+ 0 0 43 -4,-2.8 4,-2.9 2,-0.2 -1,-0.2 0.911 110.7 48.5 -58.5 -44.5 47.8 -18.2 12.7 68 70 A I H < S+ 0 0 0 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.911 112.5 47.8 -66.6 -42.9 44.8 -20.2 14.1 69 71 A E H < S+ 0 0 91 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.902 119.0 38.7 -59.6 -48.4 44.6 -22.3 10.9 70 72 A K H < S+ 0 0 146 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.875 133.1 21.9 -78.2 -34.1 48.2 -23.1 10.8 71 73 A Y >< + 0 0 123 -4,-2.9 3,-1.3 -5,-0.2 -1,-0.2 -0.607 65.6 166.8-135.8 74.7 48.8 -23.5 14.6 72 74 A P T 3 S+ 0 0 41 0, 0.0 -1,-0.1 0, 0.0 21,-0.1 0.786 79.3 42.0 -66.0 -23.2 45.5 -24.3 16.3 73 75 A Y T 3 S+ 0 0 164 2,-0.1 2,-0.3 20,-0.0 -5,-0.1 0.286 94.5 93.5-113.1 6.2 47.0 -25.4 19.6 74 76 A E S < S- 0 0 121 -3,-1.3 2,-0.4 -7,-0.2 -3,-0.1 -0.726 81.4-106.6 -93.9 151.9 49.7 -22.8 20.1 75 77 A Y - 0 0 124 -2,-0.3 2,-0.4 2,-0.0 -2,-0.1 -0.627 39.8-163.0 -72.9 129.5 49.4 -19.5 22.0 76 78 A H - 0 0 20 -2,-0.4 2,-1.2 -12,-0.0 -12,-0.0 -0.920 25.1-138.5-114.7 141.8 49.1 -16.6 19.7 77 79 A H - 0 0 161 -2,-0.4 -2,-0.0 2,-0.0 5,-0.0 -0.786 38.9-145.1 -88.2 88.9 49.6 -12.9 20.4 78 80 A F - 0 0 23 -2,-1.2 4,-0.2 1,-0.1 -17,-0.1 -0.246 12.6-153.5 -65.1 144.3 46.7 -11.8 18.2 79 81 A Q S S+ 0 0 92 -19,-0.4 -18,-0.2 2,-0.1 -1,-0.1 0.745 79.1 32.2 -90.3 -27.3 47.0 -8.6 16.3 80 82 A S S S- 0 0 23 -20,-0.3 2,-0.8 1,-0.2 -22,-0.1 0.657 125.0 -9.0 -99.2-109.6 43.3 -7.6 15.9 81 83 A D > - 0 0 12 1,-0.2 4,-2.4 2,-0.0 5,-0.2 -0.849 58.0-167.2-100.7 105.1 40.6 -8.4 18.5 82 84 A R H > S+ 0 0 107 -2,-0.8 4,-2.7 1,-0.2 5,-0.2 0.885 84.1 52.0 -59.3 -45.4 42.1 -10.8 21.1 83 85 A R H > S+ 0 0 117 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.872 113.6 44.0 -61.2 -41.3 38.8 -11.8 22.7 84 86 A I H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.917 115.0 48.6 -70.9 -39.3 37.2 -12.7 19.4 85 87 A M H X S+ 0 0 4 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.850 108.6 52.4 -74.1 -34.1 40.3 -14.6 18.2 86 88 A M H X S+ 0 0 32 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.895 111.6 48.4 -62.4 -42.3 40.7 -16.6 21.4 87 89 A A H X S+ 0 0 0 -4,-1.3 4,-2.4 -5,-0.2 -2,-0.2 0.902 110.5 49.8 -67.5 -39.6 37.1 -17.7 21.1 88 90 A L H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.893 110.0 51.1 -68.1 -38.6 37.5 -18.6 17.4 89 91 A Q H X S+ 0 0 11 -4,-2.2 4,-1.4 2,-0.2 -1,-0.2 0.903 108.5 51.9 -63.4 -42.1 40.6 -20.7 18.2 90 92 A H H X S+ 0 0 54 -4,-2.0 4,-0.8 2,-0.2 3,-0.4 0.942 111.1 48.2 -57.9 -44.7 38.7 -22.4 21.0 91 93 A V H >X S+ 0 0 8 -4,-2.4 4,-2.4 1,-0.2 3,-1.5 0.953 109.9 51.3 -60.6 -44.9 36.0 -23.2 18.4 92 94 A A H 3< S+ 0 0 18 -4,-2.8 -1,-0.2 1,-0.3 5,-0.2 0.706 101.0 63.1 -66.1 -26.9 38.6 -24.5 15.9 93 95 A Q H 3< S+ 0 0 58 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.798 118.3 26.5 -68.9 -21.1 40.1 -26.8 18.5 94 96 A H H << S+ 0 0 126 -3,-1.5 2,-0.3 -4,-0.8 -2,-0.2 0.658 122.3 48.0-112.6 -25.9 36.8 -28.6 18.7 95 97 A K S < S- 0 0 91 -4,-2.4 2,-0.7 -5,-0.2 -1,-0.1 -0.890 82.0-107.5-127.3 148.1 35.2 -28.1 15.3 96 98 A N - 0 0 101 -2,-0.3 2,-0.5 -3,-0.1 46,-0.1 -0.670 39.3-162.6 -71.2 111.7 36.2 -28.3 11.6 97 99 A I - 0 0 9 -2,-0.7 2,-1.6 -5,-0.2 3,-0.2 -0.881 18.5-139.3-101.2 127.3 36.5 -24.7 10.4 98 100 A A >> + 0 0 26 -2,-0.5 3,-1.2 40,-0.2 4,-0.9 -0.657 25.8 179.6 -80.2 82.8 36.5 -24.0 6.7 99 101 A F H >> S+ 0 0 28 -2,-1.6 4,-1.9 1,-0.3 3,-1.0 0.889 74.1 63.9 -56.0 -39.7 39.2 -21.3 6.8 100 102 A Q H 3> S+ 0 0 112 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.822 96.3 60.7 -59.0 -24.8 39.2 -20.7 3.1 101 103 A S H <> S+ 0 0 9 -3,-1.2 4,-1.8 2,-0.2 -1,-0.3 0.883 103.3 49.1 -71.0 -34.6 35.6 -19.5 3.6 102 104 A F H X S+ 0 0 17 -4,-1.7 3,-0.8 1,-0.2 4,-0.6 0.931 106.9 56.1 -73.0 -39.9 35.6 -7.0 1.6 110 112 A Y H >< S+ 0 0 54 -4,-2.8 3,-0.6 1,-0.2 4,-0.5 0.821 107.0 53.4 -43.4 -44.3 39.0 -6.0 0.2 111 113 A K H 3< S+ 0 0 125 -4,-1.3 3,-0.4 1,-0.2 -1,-0.2 0.740 90.9 69.7 -78.9 -22.1 37.2 -5.6 -3.1 112 114 A D H X< S+ 0 0 33 -4,-1.0 3,-1.2 -3,-0.8 -1,-0.2 0.688 86.3 72.4 -71.5 -17.6 34.5 -3.3 -2.0 113 115 A Q T << S+ 0 0 89 -3,-0.6 2,-0.5 -4,-0.6 -1,-0.2 0.968 106.6 33.8 -52.6 -57.9 37.2 -0.7 -1.6 114 116 A H T 3 S+ 0 0 144 -4,-0.5 -1,-0.3 -3,-0.4 -2,-0.1 -0.269 97.3 176.5 -91.6 48.6 37.4 -0.4 -5.4 115 117 A F < + 0 0 42 -3,-1.2 2,-0.3 -2,-0.5 -3,-0.1 -0.288 11.3 174.7 -63.3 131.6 33.7 -1.1 -5.8 116 118 A T - 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0 0 2 -4,-0.9 3,-0.2 -3,-0.4 87,-0.1 -0.997 63.3-142.7-144.1 152.0 25.0 -30.4 11.4 145 147 A D S S+ 0 0 110 -2,-0.3 2,-0.4 1,-0.3 -1,-0.1 0.839 94.6 22.8 -78.9 -39.1 26.1 -33.8 12.7 146 148 A H S S- 0 0 131 84,-0.3 2,-0.4 2,-0.0 -1,-0.3 -0.957 80.5-145.8-140.6 112.7 27.5 -35.2 9.5 147 149 A E + 0 0 70 -2,-0.4 2,-0.3 -3,-0.2 84,-0.0 -0.673 25.1 162.5 -98.8 125.8 28.6 -32.8 6.9 148 150 A T >> - 0 0 64 -2,-0.4 4,-2.1 82,-0.1 3,-0.7 -0.867 57.4 -92.7-129.6 170.0 28.3 -33.5 3.2 149 151 A H H 3> S+ 0 0 150 -2,-0.3 4,-2.8 1,-0.3 5,-0.1 0.853 128.0 57.3 -50.8 -32.0 28.4 -31.5 -0.0 150 152 A Q H 3> S+ 0 0 77 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.907 104.1 49.9 -68.5 -40.2 24.7 -31.3 0.4 151 153 A T H <> S+ 0 0 2 -3,-0.7 4,-2.2 2,-0.2 -2,-0.2 0.909 114.0 44.3 -63.7 -48.4 24.9 -29.8 3.9 152 154 A Y H X S+ 0 0 46 -4,-2.1 4,-3.1 2,-0.2 5,-0.2 0.939 112.1 55.2 -59.9 -45.3 27.3 -27.1 2.7 153 155 A D H X S+ 0 0 54 -4,-2.8 4,-2.6 -5,-0.3 -2,-0.2 0.914 111.0 42.0 -50.9 -57.3 25.2 -26.6 -0.4 154 156 A V H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.924 116.0 49.5 -61.7 -41.6 22.0 -25.9 1.6 155 157 A A H X S+ 0 0 8 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.916 112.2 48.5 -63.4 -41.1 23.8 -23.7 4.1 156 158 A R H X S+ 0 0 58 -4,-3.1 4,-2.4 1,-0.2 -2,-0.2 0.946 111.6 48.7 -69.2 -42.7 25.5 -21.7 1.3 157 159 A R H X S+ 0 0 62 -4,-2.6 4,-2.1 -5,-0.2 -1,-0.2 0.891 110.7 51.4 -63.6 -40.8 22.2 -21.2 -0.5 158 160 A L H X S+ 0 0 18 -4,-2.5 4,-2.4 1,-0.2 5,-0.2 0.964 110.3 49.2 -60.0 -49.9 20.5 -20.1 2.7 159 161 A G H X S+ 0 0 9 -4,-2.6 4,-2.0 1,-0.2 -26,-0.2 0.890 111.1 49.2 -54.2 -43.3 23.3 -17.6 3.4 160 162 A E H X S+ 0 0 50 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.869 110.3 50.7 -71.1 -33.0 23.1 -16.1 -0.2 161 163 A S H X S+ 0 0 2 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.891 108.6 50.8 -72.7 -41.4 19.3 -15.7 0.0 162 164 A L H X S+ 0 0 22 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.878 108.4 53.8 -57.9 -41.5 19.5 -13.9 3.4 163 165 A Q H X S+ 0 0 34 -4,-2.0 4,-2.5 -5,-0.2 -2,-0.2 0.923 108.4 49.1 -59.7 -40.8 22.1 -11.6 1.8 164 166 A L H X S+ 0 0 5 -4,-1.8 4,-1.8 2,-0.2 -2,-0.2 0.905 109.8 50.3 -67.2 -40.7 19.6 -10.9 -1.1 165 167 A I H X S+ 0 0 1 -4,-2.3 4,-1.1 1,-0.2 -1,-0.2 0.937 110.7 52.1 -59.4 -43.2 16.8 -10.1 1.4 166 168 A N H >X S+ 0 0 34 -4,-2.7 4,-1.5 1,-0.2 3,-0.7 0.905 107.7 49.1 -51.9 -57.4 19.3 -7.8 3.1 167 169 A I H 3< S+ 0 0 4 -4,-2.5 4,-0.2 1,-0.2 -1,-0.2 0.850 109.7 54.6 -52.1 -34.6 20.1 -6.0 -0.1 168 170 A L H 3< S+ 0 0 3 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.714 108.5 47.5 -77.9 -21.2 16.3 -5.7 -0.6 169 171 A R H << S+ 0 0 35 -4,-1.1 95,-0.3 -3,-0.7 3,-0.3 0.810 114.8 44.4 -80.7 -32.6 15.8 -4.0 2.8 170 172 A D X + 0 0 9 -4,-1.5 4,-3.6 1,-0.2 5,-0.3 0.121 68.6 121.8-112.6 13.3 18.6 -1.5 2.5 171 173 A V H > S+ 0 0 16 -4,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.924 83.6 41.1 -40.9 -53.5 18.2 -0.2 -1.1 172 174 A G H > S+ 0 0 3 87,-0.3 4,-2.3 -3,-0.3 -1,-0.2 0.930 117.2 45.7 -69.0 -44.6 17.8 3.4 0.1 173 175 A E H > S+ 0 0 71 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.874 112.8 51.9 -66.8 -37.9 20.5 3.3 2.8 174 176 A D H <>S+ 0 0 26 -4,-3.6 5,-3.0 2,-0.2 -1,-0.2 0.909 106.9 53.7 -64.2 -41.8 22.9 1.6 0.4 175 177 A F H ><5S+ 0 0 51 -4,-2.4 3,-2.8 -5,-0.3 -2,-0.2 0.956 104.6 53.7 -56.0 -51.9 22.2 4.3 -2.2 176 178 A E H 3<5S+ 0 0 103 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.875 107.6 52.9 -48.6 -39.6 23.1 7.0 0.4 177 179 A N T 3<5S- 0 0 91 -4,-1.4 -1,-0.3 2,-0.2 -2,-0.2 0.160 123.5-107.1 -89.5 22.4 26.4 5.1 0.9 178 180 A E T < 5S+ 0 0 165 -3,-2.8 2,-0.4 1,-0.2 -3,-0.2 0.776 81.0 125.3 62.0 26.6 27.1 5.2 -2.9 179 181 A R < + 0 0 63 -5,-3.0 2,-0.4 -8,-0.1 -1,-0.2 -0.974 34.0 178.7-112.1 134.3 26.3 1.5 -3.3 180 182 A I - 0 0 35 -2,-0.4 -62,-0.4 -3,-0.1 -9,-0.0 -0.984 3.4-177.5-123.9 134.8 23.8 -0.0 -5.7 181 183 A Y + 0 0 24 -2,-0.4 -1,-0.1 -14,-0.1 -63,-0.1 0.746 52.1 98.6-106.8 -25.3 23.5 -3.8 -5.7 182 184 A F S S- 0 0 5 -15,-0.1 -64,-0.3 1,-0.1 2,-0.2 -0.289 84.8-104.2 -53.3 142.8 20.9 -4.4 -8.4 183 185 A S > - 0 0 0 1,-0.1 4,-2.4 -66,-0.1 -64,-0.2 -0.493 13.9-128.1 -78.0 150.6 22.8 -5.4 -11.6 184 186 A K H > S+ 0 0 89 -66,-3.5 4,-2.7 1,-0.3 5,-0.3 0.952 111.7 57.4 -65.2 -40.8 23.1 -2.9 -14.5 185 187 A Q H > S+ 0 0 77 -66,-2.6 4,-2.1 -67,-0.2 -1,-0.3 0.907 112.0 41.6 -43.9 -50.8 21.7 -5.5 -16.8 186 188 A R H > S+ 0 0 42 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.818 111.0 53.6 -80.0 -32.5 18.6 -5.7 -14.7 187 189 A L H <>S+ 0 0 15 -4,-2.4 5,-2.4 2,-0.2 4,-0.5 0.943 111.8 47.0 -64.6 -43.6 18.2 -2.0 -14.0 188 190 A K H ><5S+ 0 0 178 -4,-2.7 3,-1.0 3,-0.2 -2,-0.2 0.939 110.3 52.1 -63.1 -47.9 18.3 -1.3 -17.8 189 191 A Q H 3<5S+ 0 0 98 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.887 118.7 36.1 -55.6 -45.0 15.8 -4.1 -18.5 190 192 A Y T 3<5S- 0 0 50 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.382 108.9-125.8 -89.6 0.9 13.3 -2.7 -16.0 191 193 A E T < 5 + 0 0 144 -3,-1.0 2,-0.4 -4,-0.5 -3,-0.2 0.911 53.9 156.2 55.3 51.0 14.2 0.9 -16.8 192 194 A V < - 0 0 14 -5,-2.4 2,-0.4 13,-0.1 -1,-0.2 -0.831 30.4-169.2-109.9 140.1 15.0 1.8 -13.2 193 195 A D > - 0 0 92 -2,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.972 10.0-158.4-127.8 111.8 17.3 4.6 -12.0 194 196 A I H > S+ 0 0 4 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.881 92.7 54.1 -64.1 -39.7 17.9 4.3 -8.2 195 197 A A H > S+ 0 0 43 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.944 110.6 47.9 -51.8 -48.9 18.9 8.0 -7.9 196 198 A E H > S+ 0 0 78 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.948 113.1 45.9 -64.1 -48.9 15.5 8.9 -9.5 197 199 A V H X S+ 0 0 1 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.859 108.3 57.8 -60.3 -38.1 13.5 6.6 -7.3 198 200 A Y H < S+ 0 0 44 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.944 117.2 34.0 -59.1 -41.3 15.4 7.8 -4.2 199 201 A Q H < S+ 0 0 155 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.889 128.9 32.6 -79.6 -42.4 14.3 11.4 -5.0 200 202 A N H < S- 0 0 111 -4,-3.2 -3,-0.2 1,-0.3 -2,-0.2 0.380 105.7-119.8-103.9 -1.5 10.8 10.9 -6.5 201 203 A G < - 0 0 32 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.1 -0.147 49.8 -30.7 83.5 177.0 9.6 7.8 -4.6 202 204 A V + 0 0 52 55,-0.2 2,-0.3 -4,-0.1 56,-0.1 0.033 54.1 178.2 -62.2 163.7 8.6 4.4 -5.8 203 205 A N > - 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0 0 4 -89,-1.9 4,-1.8 -2,-0.2 3,-0.4 -0.135 42.9-108.5 -58.6 157.3 21.1 -31.6 13.2 233 235 A I T 4 S+ 0 0 109 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 0.861 117.9 47.5 -65.6 -33.8 17.7 -32.1 14.9 234 236 A E T > S+ 0 0 68 1,-0.2 4,-0.5 2,-0.1 -1,-0.3 0.792 112.2 50.0 -73.3 -33.6 18.2 -29.3 17.4 235 237 A A H > S+ 0 0 0 -3,-0.4 4,-3.0 -92,-0.2 5,-0.3 0.780 92.5 76.8 -77.2 -27.8 19.3 -26.8 14.8 236 238 A Q H X S+ 0 0 13 -4,-1.8 4,-2.6 1,-0.2 5,-0.2 0.925 97.3 42.2 -51.6 -59.0 16.5 -27.4 12.3 237 239 A P H > S+ 0 0 32 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.838 117.3 50.9 -58.2 -29.6 13.8 -25.4 14.2 238 240 A I H X S+ 0 0 14 -4,-0.5 4,-2.7 -3,-0.2 -2,-0.2 0.874 110.2 46.0 -77.4 -40.0 16.3 -22.7 14.9 239 241 A I H X S+ 0 0 3 -4,-3.0 4,-2.6 2,-0.2 5,-0.2 0.895 112.9 51.6 -71.9 -33.5 17.5 -22.3 11.3 240 242 A E H X S+ 0 0 45 -4,-2.6 4,-3.0 -5,-0.3 5,-0.3 0.933 110.5 49.6 -66.8 -39.6 13.9 -22.3 10.2 241 243 A L H X S+ 0 0 1 -4,-2.0 4,-3.1 -5,-0.2 5,-0.3 0.976 111.7 47.0 -59.5 -55.7 13.2 -19.6 12.7 242 244 A A H X S+ 0 0 4 -4,-2.7 4,-1.5 1,-0.2 -2,-0.2 0.897 116.9 43.9 -54.3 -46.1 16.2 -17.5 11.6 243 245 A A H X S+ 0 0 1 -4,-2.6 4,-2.9 2,-0.2 5,-0.2 0.933 115.1 47.9 -66.0 -44.5 15.3 -17.8 7.9 244 246 A R H X S+ 0 0 57 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.883 110.7 51.0 -67.2 -40.7 11.6 -17.2 8.5 245 247 A I H < S+ 0 0 0 -4,-3.1 4,-0.4 -5,-0.3 -1,-0.2 0.854 114.3 45.7 -62.4 -33.3 12.2 -14.1 10.6 246 248 A Y H >< S+ 0 0 15 -4,-1.5 3,-1.3 -5,-0.3 4,-0.2 0.911 110.2 50.4 -80.9 -39.8 14.5 -12.8 7.9 247 249 A I H >X S+ 0 0 15 -4,-2.9 3,-2.6 1,-0.3 4,-0.6 0.862 98.2 68.3 -68.5 -33.0 12.2 -13.5 4.9 248 250 A E H 3X S+ 0 0 27 -4,-2.0 4,-2.0 1,-0.3 3,-0.4 0.799 82.8 76.9 -49.7 -28.6 9.4 -11.8 6.8 249 251 A I H <> S+ 0 0 4 -3,-1.3 4,-1.6 -4,-0.4 -1,-0.3 0.779 86.6 60.0 -54.6 -28.6 11.5 -8.7 6.2 250 252 A L H <> S+ 0 0 1 -3,-2.6 4,-2.1 -4,-0.2 -1,-0.2 0.939 102.6 49.2 -67.6 -43.1 10.2 -8.8 2.6 251 253 A D H X S+ 0 0 68 -4,-0.6 4,-2.5 -3,-0.4 -2,-0.2 0.908 109.0 54.5 -62.7 -38.1 6.6 -8.4 3.8 252 254 A E H X S+ 0 0 30 -4,-2.0 4,-1.3 1,-0.2 -1,-0.2 0.854 106.4 51.0 -60.0 -41.2 7.7 -5.5 6.0 253 255 A V H <>S+ 0 0 6 -4,-1.6 5,-2.9 2,-0.2 6,-0.5 0.927 111.5 47.3 -63.4 -43.6 9.2 -3.8 2.9 254 256 A R H ><5S+ 0 0 51 -4,-2.1 3,-2.0 1,-0.2 -2,-0.2 0.905 109.2 53.5 -63.9 -43.7 6.0 -4.2 0.9 255 257 A Q H 3<5S+ 0 0 128 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.787 108.3 50.5 -64.3 -29.1 3.9 -2.9 3.8 256 258 A A T ><5S- 0 0 33 -4,-1.3 3,-0.8 -5,-0.2 -1,-0.3 0.245 121.5-112.0 -87.8 11.3 6.1 0.2 4.0 257 259 A N T < 5 - 0 0 119 -3,-2.0 -55,-0.2 1,-0.2 -3,-0.2 0.876 62.0 -65.6 57.5 41.6 5.6 0.6 0.2 258 260 A Y T 3 > - 0 0 116 -2,-0.7 4,-2.2 1,-0.1 3,-0.6 -0.166 14.8-118.6 -51.4 148.2 9.0 -6.5 15.5 268 270 A K H 3> S+ 0 0 149 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.863 116.3 57.2 -57.9 -38.4 10.1 -8.5 18.4 269 271 A R H 3> S+ 0 0 166 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.827 107.2 50.1 -62.8 -29.2 6.5 -9.6 19.1 270 272 A K H <> S+ 0 0 40 -3,-0.6 4,-2.6 2,-0.2 5,-0.2 0.922 104.7 56.2 -75.4 -41.4 6.4 -10.9 15.5 271 273 A K H X S+ 0 0 18 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.918 108.8 48.6 -51.2 -44.7 9.6 -12.8 16.0 272 274 A A H X S+ 0 0 35 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.895 106.9 55.4 -68.7 -36.1 7.9 -14.5 18.9 273 275 A K H X S+ 0 0 97 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.943 109.9 46.0 -58.0 -49.7 4.8 -15.3 16.8 274 276 A L H X S+ 0 0 4 -4,-2.6 4,-2.4 1,-0.2 5,-0.3 0.900 108.4 56.2 -62.4 -42.3 7.0 -17.1 14.3 275 277 A F H X S+ 0 0 68 -4,-2.4 4,-3.3 -5,-0.2 5,-0.3 0.937 108.5 49.2 -49.9 -48.7 8.8 -18.9 17.0 276 278 A H H X S+ 0 0 133 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.954 109.7 49.5 -57.2 -53.6 5.4 -20.2 18.2 277 279 A E H X S+ 0 0 88 -4,-2.4 4,-0.9 2,-0.2 -1,-0.2 0.862 120.5 36.6 -52.3 -46.1 4.3 -21.3 14.7 278 280 A I H >X S+ 0 0 8 -4,-2.4 4,-1.3 2,-0.2 3,-1.0 0.964 112.0 55.2 -74.2 -56.4 7.6 -23.2 14.2 279 281 A N H 3< S+ 0 0 88 -4,-3.3 -2,-0.2 -5,-0.3 -3,-0.2 0.745 108.6 54.0 -50.9 -21.7 8.1 -24.5 17.7 280 282 A S H 3< S+ 0 0 83 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.846 100.3 56.2 -84.7 -35.5 4.7 -26.0 17.4 281 283 A K H << 0 0 81 -3,-1.0 -2,-0.2 -4,-0.9 -1,-0.2 0.757 360.0 360.0 -63.7 -24.1 5.3 -27.9 14.1 282 284 A Y < 0 0 110 -4,-1.3 0, 0.0 -45,-0.0 0, 0.0 -0.610 360.0 360.0-100.5 360.0 8.2 -29.6 16.0