==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 16-AUG-11 3TFP . COMPND 2 MOLECULE: DEHYDROSQUALENE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR F.-Y.LIN,Y.-L.LIU,Y.ZHANG,E.OLDFIELD . 284 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14277.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 215 75.7 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 . 28 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 173 60.9 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 2 2 0 0 0 2 0 2 1 1 1 0 0 1 1 1 0 1 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 0 138 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 145.8 -1.7 -36.6 -19.6 2 2 A T > - 0 0 80 1,-0.1 4,-1.9 4,-0.0 5,-0.1 -0.362 360.0-103.4 -85.5 168.9 -2.5 -40.0 -18.0 3 3 A M H > S+ 0 0 150 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.917 125.2 50.0 -55.1 -45.6 -5.4 -40.8 -15.6 4 4 A M H > S+ 0 0 40 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.880 105.7 56.7 -65.8 -35.9 -3.0 -40.7 -12.7 5 5 A D H > S+ 0 0 63 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.924 106.6 51.0 -55.5 -44.3 -1.7 -37.3 -13.9 6 6 A M H X S+ 0 0 99 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.896 106.4 53.4 -61.4 -44.9 -5.3 -36.1 -13.7 7 7 A N H X S+ 0 0 12 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.940 111.8 45.2 -55.1 -50.8 -5.8 -37.4 -10.1 8 8 A F H X S+ 0 0 5 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.885 108.9 55.5 -62.9 -39.2 -2.7 -35.5 -9.0 9 9 A K H X S+ 0 0 136 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.900 108.0 50.5 -62.9 -35.9 -3.6 -32.3 -10.8 10 10 A Y H X S+ 0 0 32 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.909 108.1 51.2 -65.6 -42.3 -6.9 -32.4 -8.9 11 11 A C H X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.911 109.5 52.1 -59.5 -41.4 -5.1 -32.8 -5.6 12 12 A H H X S+ 0 0 43 -4,-2.6 4,-2.8 1,-0.2 5,-0.3 0.915 105.4 54.1 -60.0 -45.9 -3.0 -29.8 -6.6 13 13 A K H X S+ 0 0 136 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.902 107.6 51.1 -53.7 -44.3 -6.1 -27.7 -7.3 14 14 A I H X S+ 0 0 31 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.898 112.4 46.3 -63.4 -39.8 -7.4 -28.5 -3.8 15 15 A M H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 8,-0.3 0.937 112.9 46.5 -70.5 -47.8 -4.1 -27.4 -2.2 16 16 A K H < S+ 0 0 109 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.865 112.1 52.8 -64.3 -35.5 -3.7 -24.2 -4.1 17 17 A K H < S+ 0 0 166 -4,-2.1 -1,-0.2 -5,-0.3 3,-0.2 0.907 115.5 39.9 -63.7 -42.8 -7.3 -23.3 -3.4 18 18 A H H < S+ 0 0 84 -4,-1.7 2,-0.3 1,-0.2 -2,-0.2 0.867 129.6 15.7 -78.0 -39.2 -7.0 -23.8 0.3 19 19 A S X - 0 0 11 -4,-2.7 4,-2.0 -5,-0.1 -1,-0.2 -0.848 47.1-177.3-145.0 107.6 -3.5 -22.3 0.9 20 20 A K H > S+ 0 0 105 -2,-0.3 4,-2.3 -3,-0.2 5,-0.1 0.854 90.9 55.1 -66.3 -33.9 -1.6 -20.0 -1.4 21 21 A S H > S+ 0 0 14 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.971 111.6 39.8 -64.6 -55.5 1.3 -20.0 1.1 22 22 A F H > S+ 0 0 22 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.883 116.9 49.8 -64.2 -40.0 1.8 -23.8 1.3 23 23 A S H X S+ 0 0 4 -4,-2.0 4,-2.4 -8,-0.3 -1,-0.2 0.939 108.1 54.8 -64.3 -44.0 1.2 -24.3 -2.4 24 24 A Y H < S+ 0 0 62 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.943 117.5 35.1 -52.5 -51.4 3.7 -21.6 -3.2 25 25 A A H >< S+ 0 0 0 -4,-2.1 3,-1.9 1,-0.2 -2,-0.2 0.977 119.7 45.5 -68.9 -57.2 6.4 -23.3 -1.2 26 26 A F H >< S+ 0 0 19 -4,-2.8 3,-1.9 1,-0.3 -3,-0.2 0.766 99.9 68.0 -64.7 -28.1 5.7 -27.0 -1.8 27 27 A D T 3< S+ 0 0 32 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.1 0.617 90.5 67.7 -65.0 -9.4 5.2 -26.6 -5.5 28 28 A L T < S+ 0 0 75 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.561 79.1 102.9 -87.0 -9.5 9.0 -25.9 -5.6 29 29 A L S < S- 0 0 7 -3,-1.9 208,-0.1 -4,-0.2 6,-0.0 -0.277 90.1 -82.9 -65.6 158.5 9.8 -29.5 -4.6 30 30 A P >> - 0 0 47 0, 0.0 4,-2.6 0, 0.0 3,-0.6 -0.274 53.4 -96.9 -59.8 155.5 11.0 -31.9 -7.3 31 31 A E H 3> S+ 0 0 103 1,-0.3 4,-2.0 2,-0.2 5,-0.2 0.829 119.1 43.2 -48.4 -54.3 8.2 -33.4 -9.3 32 32 A D H 3> S+ 0 0 117 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.842 117.0 47.0 -66.2 -32.7 7.7 -36.8 -7.5 33 33 A Q H <> S+ 0 0 33 -3,-0.6 4,-1.9 2,-0.2 -2,-0.2 0.913 111.4 49.2 -75.5 -42.5 8.0 -35.3 -4.0 34 34 A R H X S+ 0 0 68 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.870 108.5 54.3 -65.8 -34.6 5.6 -32.4 -4.7 35 35 A K H X S+ 0 0 37 -4,-2.0 4,-2.0 -5,-0.3 -1,-0.2 0.911 107.3 50.7 -64.2 -41.4 3.0 -34.7 -6.2 36 36 A A H X S+ 0 0 7 -4,-1.3 4,-2.1 1,-0.2 -1,-0.2 0.886 109.9 50.5 -62.7 -39.3 3.1 -36.8 -3.0 37 37 A V H X S+ 0 0 1 -4,-1.9 4,-2.9 2,-0.2 5,-0.2 0.906 107.0 54.5 -64.4 -42.3 2.6 -33.7 -0.9 38 38 A W H X S+ 0 0 14 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.922 109.8 47.1 -54.3 -47.6 -0.4 -32.7 -3.1 39 39 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.919 114.0 45.6 -64.2 -45.6 -2.1 -36.1 -2.5 40 40 A I H X S+ 0 0 1 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.921 114.0 50.4 -64.5 -42.2 -1.4 -36.0 1.3 41 41 A Y H X S+ 0 0 33 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.893 110.2 49.2 -60.6 -43.3 -2.6 -32.4 1.5 42 42 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.904 110.4 50.8 -67.6 -40.2 -5.8 -33.2 -0.5 43 43 A V H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.939 112.0 46.6 -61.2 -47.2 -6.6 -36.2 1.8 44 44 A C H X S+ 0 0 15 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.889 112.0 51.2 -64.8 -39.2 -6.2 -34.1 5.0 45 45 A R H X S+ 0 0 44 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.919 108.6 51.0 -59.5 -47.9 -8.3 -31.3 3.5 46 46 A K H X S+ 0 0 56 -4,-2.4 4,-0.7 1,-0.2 -1,-0.2 0.874 110.1 51.1 -57.8 -39.4 -11.1 -33.7 2.6 47 47 A I H >< S+ 0 0 0 -4,-1.9 3,-0.8 2,-0.2 4,-0.4 0.942 110.4 47.4 -63.9 -47.2 -11.0 -35.0 6.2 48 48 A D H 3< S+ 0 0 79 -4,-2.3 3,-0.3 1,-0.2 -2,-0.2 0.841 118.6 41.5 -64.3 -33.3 -11.2 -31.5 7.7 49 49 A D H >< S+ 0 0 86 -4,-2.2 3,-0.6 1,-0.2 4,-0.4 0.509 90.4 96.6 -88.8 -5.8 -14.1 -30.7 5.4 50 50 A S T XX S+ 0 0 1 -3,-0.8 3,-1.4 -4,-0.7 4,-0.5 0.832 73.5 56.7 -60.0 -42.2 -15.9 -34.0 5.7 51 51 A I H 3> S+ 0 0 32 -4,-0.4 4,-1.8 -3,-0.3 3,-0.4 0.866 102.2 56.1 -63.2 -36.3 -18.5 -33.3 8.4 52 52 A D H <4 S+ 0 0 147 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.531 84.9 82.9 -77.3 -4.9 -20.1 -30.4 6.5 53 53 A V H <4 S- 0 0 82 -3,-1.4 -1,-0.2 -4,-0.4 -2,-0.1 0.977 124.4 -7.9 -61.8 -55.5 -20.9 -32.5 3.4 54 54 A Y H < S- 0 0 159 -4,-0.5 -2,-0.2 -3,-0.4 -1,-0.1 0.628 104.0-103.0-108.0 -27.0 -24.1 -33.9 4.8 55 55 A G S < S+ 0 0 55 -4,-1.8 2,-0.2 1,-0.5 -3,-0.2 0.469 92.7 60.1 111.0 6.2 -23.8 -32.6 8.4 56 56 A D S S- 0 0 61 -5,-0.3 -1,-0.5 -6,-0.2 3,-0.4 -0.762 98.9 -78.0-145.1-164.3 -22.6 -35.9 10.1 57 57 A I S > S+ 0 0 44 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.355 89.4 104.7 -90.1 7.2 -19.9 -38.5 10.1 58 58 A Q H > S+ 0 0 91 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.935 85.5 39.5 -46.4 -63.3 -21.0 -40.5 7.0 59 59 A F H > S+ 0 0 24 -3,-0.4 4,-2.6 -9,-0.3 -1,-0.2 0.865 114.5 54.2 -63.2 -37.3 -18.4 -39.1 4.5 60 60 A L H > S+ 0 0 0 -4,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.913 106.4 51.9 -64.4 -42.0 -15.6 -39.2 7.2 61 61 A N H X S+ 0 0 56 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.897 110.3 49.7 -57.9 -40.5 -16.3 -42.9 7.9 62 62 A Q H X S+ 0 0 59 -4,-1.8 4,-2.1 -5,-0.2 19,-0.3 0.917 109.6 50.3 -66.1 -44.1 -16.0 -43.5 4.1 63 63 A I H X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.941 110.7 50.5 -56.1 -48.5 -12.7 -41.7 3.9 64 64 A K H X S+ 0 0 48 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.917 109.3 49.7 -58.0 -46.2 -11.4 -43.7 6.9 65 65 A E H X S+ 0 0 93 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.868 109.0 53.3 -62.4 -35.8 -12.4 -47.0 5.3 66 66 A D H X S+ 0 0 2 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.938 109.5 47.5 -62.3 -47.2 -10.7 -45.9 2.0 67 67 A I H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.888 110.7 52.4 -62.8 -37.5 -7.5 -45.2 3.9 68 68 A Q H X S+ 0 0 80 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.862 105.7 55.1 -65.9 -35.1 -7.7 -48.6 5.7 69 69 A S H X S+ 0 0 39 -4,-2.0 4,-2.9 2,-0.2 -1,-0.2 0.911 109.7 46.2 -62.7 -42.6 -8.2 -50.3 2.4 70 70 A I H < S+ 0 0 0 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.917 112.8 50.1 -67.1 -43.2 -4.9 -48.8 1.1 71 71 A E H < S+ 0 0 90 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.938 118.4 38.1 -57.7 -48.0 -3.1 -49.7 4.3 72 72 A K H < S+ 0 0 141 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.869 133.9 20.2 -78.0 -39.2 -4.3 -53.3 4.2 73 73 A Y >< + 0 0 118 -4,-2.9 3,-1.4 -5,-0.2 -1,-0.2 -0.596 65.9 169.0-132.3 74.8 -4.0 -53.9 0.5 74 74 A P T 3 S+ 0 0 43 0, 0.0 21,-0.1 0, 0.0 -1,-0.1 0.773 80.8 40.1 -56.7 -31.9 -1.7 -51.3 -1.0 75 75 A Y T 3 S+ 0 0 160 2,-0.1 2,-0.3 20,-0.0 -5,-0.1 0.298 93.4 96.8-107.7 6.6 -1.5 -53.1 -4.4 76 76 A E S < S- 0 0 118 -3,-1.4 2,-0.4 -7,-0.2 -3,-0.1 -0.692 81.0-105.6 -93.4 151.6 -5.1 -54.3 -4.9 77 77 A Y - 0 0 130 -2,-0.3 2,-0.4 2,-0.0 -2,-0.1 -0.610 41.6-163.9 -72.3 129.6 -7.6 -52.4 -7.0 78 78 A H - 0 0 22 -2,-0.4 2,-1.0 2,-0.0 -12,-0.0 -0.946 24.5-142.5-120.1 138.4 -10.1 -50.7 -4.8 79 79 A H - 0 0 161 -2,-0.4 -2,-0.0 2,-0.0 2,-0.0 -0.830 38.0-142.2 -91.0 95.6 -13.5 -49.2 -5.5 80 80 A F - 0 0 25 -2,-1.0 4,-0.2 1,-0.1 -17,-0.1 -0.295 13.9-152.4 -69.5 144.5 -13.2 -46.2 -3.2 81 81 A Q S S+ 0 0 89 -19,-0.3 -18,-0.2 2,-0.1 -1,-0.1 0.638 80.9 31.6 -88.1 -19.4 -16.2 -45.0 -1.2 82 82 A S S S- 0 0 23 -20,-0.3 2,-0.9 1,-0.2 -19,-0.1 0.481 124.4 -10.9-107.0-111.4 -15.1 -41.3 -0.9 83 83 A D > - 0 0 15 1,-0.2 4,-2.4 2,-0.0 5,-0.2 -0.821 58.3-166.8 -97.0 103.9 -13.1 -39.2 -3.4 84 84 A R H > S+ 0 0 101 -2,-0.9 4,-2.9 1,-0.2 5,-0.3 0.890 83.5 53.6 -59.4 -45.3 -11.7 -41.6 -5.9 85 85 A R H > S+ 0 0 114 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.920 113.2 43.2 -56.7 -46.0 -9.2 -39.2 -7.5 86 86 A I H > S+ 0 0 2 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.934 115.2 48.4 -67.0 -45.3 -7.7 -38.4 -4.1 87 87 A M H X S+ 0 0 4 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.872 109.3 52.3 -68.7 -35.7 -7.6 -42.0 -2.9 88 88 A M H X S+ 0 0 29 -4,-2.9 4,-1.8 -5,-0.2 -1,-0.2 0.907 112.1 46.8 -62.3 -40.6 -6.1 -43.3 -6.2 89 89 A A H X S+ 0 0 0 -4,-1.7 4,-2.2 -5,-0.3 -2,-0.2 0.923 111.9 50.4 -68.0 -42.4 -3.3 -40.7 -5.8 90 90 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.933 109.6 50.4 -59.3 -46.1 -2.8 -41.6 -2.1 91 91 A Q H X S+ 0 0 12 -4,-2.8 4,-1.4 1,-0.2 -1,-0.2 0.882 107.4 54.7 -59.7 -36.2 -2.6 -45.3 -3.0 92 92 A H H X S+ 0 0 63 -4,-1.8 4,-0.5 1,-0.2 3,-0.3 0.938 110.5 45.4 -64.0 -43.9 0.0 -44.4 -5.6 93 93 A V H >X S+ 0 0 6 -4,-2.2 4,-2.0 1,-0.2 3,-1.6 0.907 108.3 57.0 -62.1 -43.2 2.1 -42.6 -3.0 94 94 A A H 3< S+ 0 0 17 -4,-2.6 5,-0.2 1,-0.3 -1,-0.2 0.765 100.0 59.1 -63.8 -27.6 1.7 -45.4 -0.5 95 95 A Q H 3< S+ 0 0 56 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.703 117.3 32.1 -72.5 -18.7 3.2 -47.9 -3.0 96 96 A H H << S+ 0 0 125 -3,-1.6 2,-0.3 -4,-0.5 -2,-0.2 0.616 120.4 44.3-112.8 -18.2 6.4 -45.8 -3.1 97 97 A K S < S- 0 0 82 -4,-2.0 2,-1.2 -5,-0.1 -1,-0.1 -0.943 80.5-111.5-132.8 151.0 6.6 -44.4 0.4 98 98 A N - 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0 0 61 -2,-0.2 4,-1.7 82,-0.1 3,-0.4 -0.798 55.7 -88.5-133.7 179.4 14.6 -41.2 12.3 151 151 A H H > S+ 0 0 145 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.831 127.0 56.1 -61.7 -31.6 12.9 -40.2 15.5 152 152 A Q H > S+ 0 0 70 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.859 103.2 54.1 -66.8 -36.0 14.4 -36.7 15.2 153 153 A T H > S+ 0 0 2 -3,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.925 111.6 43.6 -66.8 -45.3 12.9 -36.2 11.8 154 154 A Y H X S+ 0 0 50 -4,-1.7 4,-2.5 2,-0.2 5,-0.2 0.891 112.8 53.8 -64.3 -41.0 9.4 -37.0 13.0 155 155 A D H X S+ 0 0 56 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.927 112.7 42.5 -60.3 -47.4 10.0 -34.8 16.1 156 156 A V H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.915 115.6 48.1 -65.4 -45.3 11.0 -31.8 14.0 157 157 A A H X S+ 0 0 6 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.865 112.7 50.1 -64.7 -36.1 8.2 -32.3 11.4 158 158 A R H X S+ 0 0 68 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.898 111.0 48.3 -66.6 -43.4 5.7 -32.7 14.2 159 159 A R H X S+ 0 0 68 -4,-2.1 4,-1.9 -5,-0.2 -2,-0.2 0.893 110.5 51.5 -65.5 -41.2 6.9 -29.5 15.9 160 160 A L H X S+ 0 0 23 -4,-2.5 4,-2.4 2,-0.2 3,-0.2 0.953 109.8 49.8 -59.1 -50.8 6.8 -27.6 12.7 161 161 A G H X S+ 0 0 9 -4,-2.2 4,-2.0 1,-0.2 -26,-0.2 0.914 111.2 48.4 -55.1 -45.0 3.2 -28.8 12.1 162 162 A E H X S+ 0 0 45 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.825 110.2 51.9 -70.0 -29.3 2.1 -27.7 15.5 163 163 A S H X S+ 0 0 3 -4,-1.9 4,-1.9 -3,-0.2 -1,-0.2 0.880 108.2 51.2 -71.6 -40.5 3.8 -24.3 15.2 164 164 A L H X S+ 0 0 24 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.890 109.3 51.6 -62.1 -39.9 2.0 -23.7 11.9 165 165 A Q H X S+ 0 0 33 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.887 106.8 52.5 -65.5 -38.6 -1.3 -24.6 13.6 166 166 A L H X S+ 0 0 3 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.909 109.7 49.7 -64.1 -39.9 -0.7 -22.1 16.4 167 167 A I H X S+ 0 0 4 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.921 108.0 53.3 -63.3 -43.3 -0.0 -19.4 13.8 168 168 A N H X S+ 0 0 26 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.922 109.8 49.4 -54.2 -44.9 -3.3 -20.4 12.0 169 169 A I H < S+ 0 0 4 -4,-2.3 4,-0.3 1,-0.2 -2,-0.2 0.919 110.1 49.5 -61.5 -44.3 -5.0 -19.9 15.4 170 170 A L H < S+ 0 0 3 -4,-2.3 3,-0.3 1,-0.2 -1,-0.2 0.773 114.2 46.3 -67.8 -28.6 -3.4 -16.5 16.0 171 171 A R H < S+ 0 0 37 -4,-2.0 95,-0.4 1,-0.2 3,-0.3 0.810 116.2 43.7 -78.5 -32.3 -4.4 -15.4 12.5 172 172 A D X + 0 0 18 -4,-2.0 4,-3.1 -5,-0.2 5,-0.3 0.159 68.5 120.7-108.5 17.7 -8.0 -16.6 12.7 173 173 A V H > S+ 0 0 15 -4,-0.3 4,-2.2 -3,-0.3 -1,-0.2 0.906 82.8 43.3 -47.6 -50.3 -9.2 -15.6 16.2 174 174 A G H > S+ 0 0 4 87,-0.3 4,-2.1 -3,-0.3 -1,-0.2 0.945 115.9 45.4 -63.9 -51.4 -12.1 -13.5 14.8 175 175 A E H > S+ 0 0 77 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.899 113.4 51.1 -59.4 -41.9 -13.2 -16.0 12.1 176 176 A D H <>S+ 0 0 25 -4,-3.1 5,-2.6 2,-0.2 3,-0.3 0.915 107.1 53.4 -64.2 -42.0 -13.1 -18.9 14.6 177 177 A F H ><5S+ 0 0 52 -4,-2.2 3,-2.4 -5,-0.3 -1,-0.2 0.939 105.0 54.3 -57.5 -46.5 -15.1 -16.9 17.2 178 178 A E H 3<5S+ 0 0 106 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.841 107.4 51.9 -54.7 -33.0 -17.8 -16.4 14.5 179 179 A N T 3<5S- 0 0 97 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.114 125.3-105.5 -92.0 20.2 -17.9 -20.1 14.0 180 180 A E T < 5S+ 0 0 168 -3,-2.4 2,-0.4 1,-0.2 -3,-0.2 0.843 81.4 125.9 60.0 38.0 -18.3 -20.6 17.8 181 181 A R < + 0 0 58 -5,-2.6 2,-0.4 -8,-0.1 -1,-0.2 -0.993 32.9 176.4-128.4 130.4 -14.7 -21.8 18.3 182 182 A I - 0 0 31 -2,-0.4 -62,-0.4 1,-0.1 -9,-0.0 -0.996 3.7-177.8-127.6 126.9 -12.1 -20.4 20.7 183 183 A Y + 0 0 26 -2,-0.4 -1,-0.1 -14,-0.1 2,-0.1 0.651 52.4 100.4-102.8 -18.8 -8.8 -22.2 20.8 184 184 A F S S- 0 0 4 1,-0.1 -64,-0.3 -15,-0.1 2,-0.1 -0.429 84.2-104.4 -60.3 143.2 -7.0 -20.2 23.6 185 185 A S > - 0 0 0 1,-0.1 4,-2.7 -66,-0.1 -64,-0.2 -0.402 13.5-126.0 -76.3 149.9 -7.2 -22.2 26.8 186 186 A K H > S+ 0 0 94 -66,-3.1 4,-2.1 1,-0.2 5,-0.2 0.853 111.9 55.5 -59.2 -35.9 -9.6 -21.2 29.7 187 187 A Q H > S+ 0 0 79 -66,-1.7 4,-2.5 -67,-0.2 -1,-0.2 0.964 111.8 41.2 -60.9 -50.8 -6.6 -21.2 32.0 188 188 A R H > S+ 0 0 45 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.879 113.0 53.6 -68.7 -38.0 -4.7 -18.6 29.9 189 189 A L H <>S+ 0 0 15 -4,-2.7 5,-2.7 2,-0.2 4,-0.5 0.899 112.8 45.0 -61.9 -40.6 -7.8 -16.5 29.1 190 190 A K H ><5S+ 0 0 176 -4,-2.1 3,-0.8 -5,-0.2 -2,-0.2 0.912 110.0 54.0 -70.0 -43.9 -8.5 -16.3 32.9 191 191 A Q H 3<5S+ 0 0 97 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.804 116.6 38.4 -59.6 -30.9 -4.9 -15.5 33.7 192 192 A Y T 3<5S- 0 0 53 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.448 108.2-122.8-101.7 -1.3 -4.9 -12.6 31.3 193 193 A E T < 5 + 0 0 146 -3,-0.8 2,-0.4 -4,-0.5 -3,-0.2 0.940 57.7 153.3 59.0 52.9 -8.4 -11.4 32.0 194 194 A V < - 0 0 15 -5,-2.7 2,-0.5 13,-0.1 -1,-0.2 -0.923 32.0-172.0-119.1 137.3 -9.6 -11.8 28.4 195 195 A D > - 0 0 92 -2,-0.4 4,-2.7 1,-0.1 3,-0.3 -0.951 11.1-158.8-126.7 107.1 -13.1 -12.5 27.0 196 196 A I H > S+ 0 0 5 -2,-0.5 4,-3.3 1,-0.3 5,-0.2 0.890 94.3 51.9 -56.3 -44.0 -13.0 -13.1 23.3 197 197 A A H > S+ 0 0 44 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.904 111.7 48.3 -57.2 -41.5 -16.7 -12.2 22.8 198 198 A E H > S+ 0 0 75 -3,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.924 113.5 46.0 -66.2 -44.9 -15.9 -9.0 24.6 199 199 A V H X S+ 0 0 1 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.891 109.1 56.2 -64.1 -40.0 -12.9 -8.3 22.5 200 200 A Y H < S+ 0 0 53 -4,-3.3 -1,-0.2 -5,-0.2 -2,-0.2 0.836 116.1 37.0 -61.0 -32.4 -14.8 -9.2 19.4 201 201 A Q H < S+ 0 0 154 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.860 129.7 28.0 -87.9 -37.0 -17.5 -6.6 20.2 202 202 A N H < S- 0 0 96 -4,-2.6 -3,-0.2 1,-0.3 -2,-0.2 0.377 106.4-116.2-112.4 0.8 -15.3 -3.8 21.7 203 203 A G < - 0 0 31 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.1 -0.149 49.0 -32.5 89.4 175.5 -12.0 -4.2 20.0 204 204 A V + 0 0 48 55,-0.2 2,-0.3 -4,-0.1 56,-0.0 -0.103 54.8 179.8 -65.6 162.8 -8.5 -5.1 21.1 205 205 A N > - 0 0 55 1,-0.0 4,-2.3 0, 0.0 5,-0.2 -0.932 44.4 -90.9-151.6 176.4 -7.1 -4.1 24.5 206 206 A N H > S+ 0 0 126 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 0.854 121.9 53.0 -63.0 -37.0 -3.8 -4.5 26.4 207 207 A H H > S+ 0 0 81 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.934 110.7 47.7 -63.4 -45.0 -4.8 -7.7 28.1 208 208 A Y H > S+ 0 0 2 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.940 110.4 51.2 -61.2 -46.4 -5.7 -9.3 24.7 209 209 A I H X S+ 0 0 41 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.900 109.9 50.3 -60.4 -39.8 -2.5 -8.2 23.1 210 210 A D H X S+ 0 0 89 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.905 112.2 47.2 -63.9 -42.4 -0.5 -9.7 26.0 211 211 A L H X S+ 0 0 0 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.943 113.2 48.7 -62.9 -46.9 -2.4 -13.0 25.7 212 212 A W H X S+ 0 0 0 -4,-3.1 4,-2.4 1,-0.2 3,-0.2 0.940 111.9 48.3 -58.9 -47.8 -1.9 -13.1 21.9 213 213 A E H X S+ 0 0 49 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.771 103.5 62.8 -66.3 -26.9 1.8 -12.3 22.2 214 214 A Y H X S+ 0 0 72 -4,-1.6 4,-1.0 2,-0.2 -1,-0.2 0.943 110.6 37.7 -61.0 -49.0 2.2 -15.1 24.8 215 215 A Y H X S+ 0 0 0 -4,-1.6 4,-2.3 -3,-0.2 3,-0.2 0.871 112.9 57.8 -69.7 -37.4 1.1 -17.7 22.3 216 216 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.872 102.4 54.9 -60.6 -36.3 3.0 -15.9 19.5 217 217 A A H X S+ 0 0 50 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.862 107.2 51.2 -64.5 -34.5 6.2 -16.3 21.5 218 218 A I H X S+ 0 0 35 -4,-1.0 4,-2.4 -3,-0.2 -2,-0.2 0.957 110.7 46.3 -65.4 -51.9 5.6 -20.0 21.7 219 219 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.901 113.0 51.9 -56.9 -43.2 5.1 -20.4 18.0 220 220 A E H X S+ 0 0 44 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.883 110.1 46.9 -62.9 -41.9 8.2 -18.3 17.4 221 221 A K H X S+ 0 0 104 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.888 111.9 50.8 -69.1 -38.4 10.4 -20.3 19.7 222 222 A D H X S+ 0 0 33 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.940 109.2 51.9 -61.8 -46.9 9.2 -23.6 18.1 223 223 A F H X S+ 0 0 37 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.899 108.4 50.8 -55.2 -45.6 9.9 -22.2 14.6 224 224 A R H X S+ 0 0 132 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.896 109.5 50.8 -61.2 -40.2 13.5 -21.3 15.7 225 225 A D H X S+ 0 0 43 -4,-2.0 4,-0.7 2,-0.2 -2,-0.2 0.869 109.7 49.9 -68.1 -35.5 14.0 -24.8 17.0 226 226 A V H >< S+ 0 0 0 -4,-2.3 3,-0.8 2,-0.2 -2,-0.2 0.926 110.5 51.1 -63.7 -43.7 12.8 -26.3 13.7 227 227 A M H >< S+ 0 0 34 -4,-2.6 3,-1.3 1,-0.3 -2,-0.2 0.882 106.0 54.1 -62.4 -38.7 15.2 -24.0 11.9 228 228 A D H 3< S+ 0 0 128 -4,-2.2 -1,-0.3 1,-0.3 3,-0.2 0.709 115.2 41.2 -67.6 -19.2 18.1 -25.1 14.1 229 229 A Q T X< S+ 0 0 74 -3,-0.8 3,-1.7 -4,-0.7 -1,-0.3 0.063 75.4 123.1-115.2 24.0 17.3 -28.7 13.1 230 230 A I G X + 0 0 16 -3,-1.3 3,-1.7 1,-0.3 -1,-0.1 0.722 58.5 76.1 -59.2 -23.2 16.5 -28.2 9.4 231 231 A K G 3 S+ 0 0 167 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.553 72.0 79.7 -73.6 -5.1 19.2 -30.7 8.4 232 232 A V G < S+ 0 0 38 -3,-1.7 -84,-0.3 -80,-0.1 -1,-0.3 0.731 87.7 77.4 -67.5 -18.6 17.0 -33.7 9.3 233 233 A F S < S- 0 0 6 -3,-1.7 -87,-0.3 -4,-0.2 5,-0.1 -0.513 98.8 -86.9 -93.6 159.5 15.3 -33.0 6.0 234 234 A S >> - 0 0 3 -89,-2.4 4,-1.8 -2,-0.2 3,-0.6 -0.210 41.4-111.8 -58.6 153.5 16.5 -33.8 2.5 235 235 A I T 34 S+ 0 0 94 1,-0.2 -1,-0.1 2,-0.2 3,-0.1 0.884 118.4 49.8 -57.2 -38.6 18.8 -31.2 0.9 236 236 A E T 34 S+ 0 0 86 1,-0.2 4,-0.5 2,-0.1 -1,-0.2 0.782 112.1 47.1 -69.8 -29.6 16.0 -30.4 -1.7 237 237 A A T <> S+ 0 0 0 -3,-0.6 4,-3.0 -92,-0.2 5,-0.3 0.735 93.2 79.7 -85.1 -24.3 13.3 -30.0 1.0 238 238 A Q H X S+ 0 0 13 -4,-1.8 4,-2.4 1,-0.2 5,-0.2 0.909 96.2 41.0 -54.7 -52.1 15.4 -27.8 3.4 239 239 A P H > S+ 0 0 16 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.847 115.6 53.2 -66.6 -30.2 14.9 -24.5 1.5 240 240 A I H > S+ 0 0 9 -4,-0.5 4,-2.8 2,-0.2 -2,-0.2 0.927 111.4 44.0 -68.5 -45.1 11.2 -25.3 0.9 241 241 A I H X S+ 0 0 2 -4,-3.0 4,-2.5 2,-0.2 5,-0.2 0.901 112.3 53.0 -67.1 -40.7 10.5 -26.0 4.5 242 242 A E H X S+ 0 0 26 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.905 111.6 47.7 -58.2 -40.7 12.4 -22.9 5.6 243 243 A L H X S+ 0 0 0 -4,-1.9 4,-2.8 2,-0.2 5,-0.3 0.946 110.3 49.3 -66.4 -51.2 10.3 -20.9 3.1 244 244 A A H X S+ 0 0 5 -4,-2.8 4,-1.7 1,-0.2 -2,-0.2 0.917 115.0 47.2 -52.1 -44.7 7.0 -22.3 4.3 245 245 A A H X S+ 0 0 3 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.923 111.7 48.3 -65.3 -46.6 8.0 -21.6 7.8 246 246 A R H X S+ 0 0 80 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.856 108.4 54.2 -67.7 -37.3 9.2 -18.1 7.2 247 247 A I H X S+ 0 0 0 -4,-2.8 4,-0.8 2,-0.2 -1,-0.2 0.919 110.9 47.2 -59.1 -42.8 6.1 -17.2 5.2 248 248 A Y H >X S+ 0 0 6 -4,-1.7 4,-0.8 -5,-0.3 3,-0.5 0.868 107.2 55.0 -70.8 -35.1 4.0 -18.3 8.3 249 249 A I H >X S+ 0 0 22 -4,-2.3 4,-0.9 1,-0.2 3,-0.7 0.885 103.6 57.8 -60.3 -36.0 6.2 -16.4 10.7 250 250 A E H 3X S+ 0 0 16 -4,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.757 92.5 67.9 -67.2 -25.3 5.5 -13.3 8.5 251 251 A I H S+ 0 0 8 -4,-2.2 5,-2.8 2,-0.2 6,-0.4 0.944 111.3 47.9 -64.3 -46.9 -1.5 -9.5 12.4 256 256 A R H ><5S+ 0 0 54 -4,-2.1 3,-1.9 1,-0.2 -2,-0.2 0.920 110.1 52.1 -58.8 -45.1 0.5 -7.0 14.4 257 257 A Q H 3<5S+ 0 0 123 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.784 107.8 52.4 -61.7 -29.4 0.4 -4.5 11.6 258 258 A A T ><5S- 0 0 29 -4,-1.3 3,-1.2 -3,-0.3 -1,-0.3 0.186 120.2-112.2 -92.5 16.0 -3.4 -4.9 11.4 259 259 A N T < 5 - 0 0 121 -3,-1.9 -3,-0.2 1,-0.2 -55,-0.2 0.814 61.8 -68.6 56.7 34.9 -3.6 -4.2 15.1 260 260 A Y T 3 > - 0 0 123 -2,-0.6 4,-1.8 1,-0.1 3,-0.5 -0.187 19.0-123.1 -51.4 141.1 1.3 -10.7 -0.3 270 270 A K H 3> S+ 0 0 155 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.860 115.0 54.2 -53.7 -37.3 2.4 -13.1 -3.1 271 271 A R H 3> S+ 0 0 179 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.857 105.5 53.2 -67.4 -33.4 5.2 -10.6 -4.0 272 272 A K H <> S+ 0 0 59 -3,-0.5 4,-2.0 2,-0.2 -2,-0.2 0.834 104.7 55.0 -69.9 -35.1 6.4 -10.7 -0.4 273 273 A K H X S+ 0 0 15 -4,-1.8 4,-2.2 2,-0.2 5,-0.2 0.948 105.9 51.9 -58.8 -48.9 6.6 -14.5 -0.5 274 274 A A H X S+ 0 0 32 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.887 107.3 53.5 -57.7 -39.4 8.9 -14.2 -3.5 275 275 A K H X S+ 0 0 108 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.941 107.4 49.8 -60.0 -48.8 11.1 -11.8 -1.6 276 276 A L H X S+ 0 0 8 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.880 110.3 50.8 -58.8 -39.6 11.5 -14.2 1.3 277 277 A F H X S+ 0 0 37 -4,-2.2 4,-3.5 2,-0.2 5,-0.2 0.878 107.7 52.8 -67.4 -38.0 12.4 -17.0 -1.0 278 278 A H H X S+ 0 0 135 -4,-2.1 4,-1.6 -5,-0.2 -2,-0.2 0.940 110.8 47.7 -59.6 -45.9 15.0 -14.9 -2.7 279 279 A E H X S+ 0 0 91 -4,-2.3 4,-0.8 2,-0.2 -2,-0.2 0.894 117.4 42.6 -63.1 -39.7 16.5 -14.2 0.8 280 280 A I H >X S+ 0 0 8 -4,-2.4 3,-1.1 1,-0.2 4,-0.9 0.968 111.0 52.8 -69.8 -54.8 16.4 -17.9 1.6 281 281 A N H 3< S+ 0 0 72 -4,-3.5 3,-0.4 1,-0.3 -1,-0.2 0.783 98.9 64.5 -51.8 -33.8 17.7 -19.2 -1.7 282 282 A S H 3< S+ 0 0 94 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.935 102.7 49.2 -59.7 -43.2 20.7 -17.0 -1.6 283 283 A K H << 0 0 139 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.744 360.0 360.0 -68.2 -25.5 21.8 -18.9 1.5 284 284 A Y < 0 0 98 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.358 360.0 360.0 -97.3 360.0 21.2 -22.2 -0.3