==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 11-NOV-07 2ZCO . COMPND 2 MOLECULE: DEHYDROSQUALENE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.I.LIU,W.Y.JENG,A.H.WANG,E.OLDFIELD . 284 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14193.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 211 74.3 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 . 5 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 171 60.2 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 0 0 2 2 0 0 0 3 1 1 0 1 1 0 0 1 0 2 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 0 156 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 120.9 47.8 16.1 79.5 2 2 A T > - 0 0 81 1,-0.1 4,-2.0 4,-0.0 5,-0.1 -0.398 360.0-102.9 -86.5 170.5 44.5 17.4 78.2 3 3 A M H > S+ 0 0 145 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.929 124.7 50.4 -57.7 -45.2 42.3 15.4 75.8 4 4 A M H > S+ 0 0 44 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.866 106.4 54.3 -65.5 -35.9 43.6 17.6 72.9 5 5 A D H > S+ 0 0 57 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.894 106.7 52.9 -61.0 -40.2 47.2 17.0 73.9 6 6 A M H X S+ 0 0 107 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.915 107.0 52.7 -60.5 -40.4 46.4 13.2 73.7 7 7 A N H X S+ 0 0 10 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.944 112.2 43.5 -62.2 -47.3 45.1 13.7 70.2 8 8 A F H X S+ 0 0 5 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.866 109.5 56.4 -65.7 -36.1 48.2 15.4 69.0 9 9 A K H X S+ 0 0 138 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.883 107.4 50.7 -64.3 -34.5 50.5 13.0 70.8 10 10 A Y H X S+ 0 0 32 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.920 108.3 50.6 -66.2 -41.9 48.8 10.2 68.8 11 11 A C H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.887 109.5 52.5 -62.3 -38.5 49.3 12.1 65.6 12 12 A H H X S+ 0 0 41 -4,-2.4 4,-3.1 2,-0.2 5,-0.3 0.936 106.7 53.0 -60.3 -46.5 53.0 12.4 66.6 13 13 A K H X S+ 0 0 145 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.917 109.6 48.2 -54.3 -46.1 53.2 8.6 67.1 14 14 A I H X S+ 0 0 23 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.924 113.3 47.2 -62.3 -44.7 51.8 8.0 63.7 15 15 A M H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 8,-0.2 0.931 114.2 45.5 -64.9 -45.6 54.3 10.4 62.1 16 16 A K H < S+ 0 0 102 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.852 111.2 53.3 -69.6 -31.4 57.3 9.1 63.9 17 17 A K H < S+ 0 0 165 -4,-2.3 3,-0.2 -5,-0.3 -1,-0.2 0.902 114.9 41.3 -68.9 -38.3 56.3 5.5 63.2 18 18 A H H < S+ 0 0 80 -4,-1.9 2,-0.3 1,-0.2 -2,-0.2 0.882 130.9 13.4 -76.1 -41.3 56.1 6.2 59.5 19 19 A S X - 0 0 9 -4,-2.6 4,-1.8 -5,-0.2 -1,-0.2 -0.820 47.2-178.4-145.6 106.3 59.1 8.4 59.0 20 20 A K H > S+ 0 0 99 -2,-0.3 4,-2.3 -3,-0.2 5,-0.1 0.825 89.2 59.2 -68.1 -29.7 62.0 8.9 61.5 21 21 A S H > S+ 0 0 12 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.963 109.7 39.0 -65.2 -53.0 63.6 11.4 59.1 22 22 A F H > S+ 0 0 16 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.887 116.6 50.5 -66.9 -35.2 60.7 13.8 58.9 23 23 A S H X S+ 0 0 2 -4,-1.8 4,-2.2 -8,-0.2 -1,-0.2 0.923 106.0 56.9 -67.1 -41.8 59.9 13.5 62.6 24 24 A Y H < S+ 0 0 59 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.933 117.7 33.9 -54.5 -44.7 63.6 14.1 63.4 25 25 A A H >< S+ 0 0 0 -4,-1.9 3,-1.7 1,-0.2 -2,-0.2 0.962 120.0 44.8 -78.0 -51.7 63.4 17.4 61.6 26 26 A F H >< S+ 0 0 19 -4,-3.0 3,-1.7 1,-0.3 -3,-0.2 0.768 99.5 68.9 -70.3 -20.4 59.9 18.7 62.1 27 27 A D T 3< S+ 0 0 29 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.1 0.632 89.4 68.9 -69.2 -10.6 59.9 17.9 65.8 28 28 A L T < S+ 0 0 76 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.544 79.7 103.9 -81.9 -8.6 62.5 20.7 66.1 29 29 A L S < S- 0 0 7 -3,-1.7 208,-0.1 -4,-0.2 6,-0.0 -0.268 90.1 -81.6 -70.4 160.7 59.8 23.3 65.2 30 30 A P >> - 0 0 57 0, 0.0 4,-2.7 0, 0.0 3,-0.6 -0.283 54.0-100.4 -57.6 152.9 58.2 25.5 67.9 31 31 A E H 3> S+ 0 0 98 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.828 118.1 47.2 -45.3 -52.3 55.5 23.7 69.7 32 32 A D H 3> S+ 0 0 131 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.867 116.4 45.8 -65.0 -34.3 52.4 25.1 68.0 33 33 A Q H <> S+ 0 0 44 -3,-0.6 4,-2.2 2,-0.2 -2,-0.2 0.915 111.0 49.4 -76.3 -43.9 53.9 24.5 64.6 34 34 A R H X S+ 0 0 65 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.905 109.2 53.7 -63.7 -36.4 55.2 21.0 65.1 35 35 A K H X S+ 0 0 32 -4,-2.3 4,-2.1 -5,-0.3 -1,-0.2 0.924 108.2 49.9 -63.8 -39.9 51.8 19.9 66.6 36 36 A A H X S+ 0 0 7 -4,-1.5 4,-2.5 1,-0.2 5,-0.2 0.909 110.1 50.7 -64.1 -40.9 50.0 21.2 63.4 37 37 A V H X S+ 0 0 2 -4,-2.2 4,-3.2 1,-0.2 5,-0.3 0.928 108.3 52.7 -61.0 -44.5 52.5 19.3 61.2 38 38 A W H X S+ 0 0 13 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.920 111.0 46.8 -56.4 -44.3 51.9 16.1 63.2 39 39 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.945 115.8 43.2 -66.1 -45.8 48.1 16.5 62.7 40 40 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 5,-0.2 0.943 116.1 48.3 -65.9 -45.5 48.4 17.1 59.0 41 41 A Y H X S+ 0 0 27 -4,-3.2 4,-2.4 -5,-0.2 -1,-0.2 0.930 111.0 51.2 -59.6 -43.1 51.0 14.4 58.5 42 42 A A H X S+ 0 0 0 -4,-2.7 4,-2.2 -5,-0.3 -1,-0.2 0.886 108.5 50.7 -63.5 -40.2 48.9 11.9 60.4 43 43 A V H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.929 110.7 49.6 -62.4 -43.9 45.7 12.6 58.4 44 44 A C H X S+ 0 0 4 -4,-2.2 4,-2.9 1,-0.2 -2,-0.2 0.902 110.3 51.0 -64.3 -38.0 47.7 12.1 55.1 45 45 A R H X S+ 0 0 42 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.919 108.3 50.9 -64.9 -40.8 49.1 8.8 56.4 46 46 A K H X S+ 0 0 54 -4,-2.2 4,-1.0 2,-0.2 -1,-0.2 0.890 112.5 47.9 -62.3 -39.6 45.7 7.5 57.4 47 47 A I H >< S+ 0 0 0 -4,-2.0 3,-0.7 2,-0.2 4,-0.3 0.951 111.1 49.9 -63.8 -49.4 44.5 8.4 53.9 48 48 A D H 3< S+ 0 0 42 -4,-2.9 3,-0.3 1,-0.2 -2,-0.2 0.872 118.5 38.9 -59.4 -37.2 47.5 6.7 52.3 49 49 A D H >< S+ 0 0 96 -4,-2.3 3,-1.0 1,-0.2 -1,-0.2 0.525 88.3 102.2 -89.5 -10.1 47.0 3.5 54.3 50 50 A S G X< + 0 0 1 -4,-1.0 3,-1.5 -3,-0.7 4,-0.4 0.704 64.2 65.3 -49.9 -38.1 43.1 3.3 54.2 51 51 A I G 3> S+ 0 0 34 -4,-0.3 4,-1.4 -3,-0.3 3,-0.5 0.861 96.7 57.5 -61.6 -33.3 42.3 0.7 51.6 52 52 A D G <4 S+ 0 0 145 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.1 0.466 80.2 88.2 -78.8 1.5 43.8 -2.2 53.6 53 53 A V T <4 S- 0 0 80 -3,-1.5 -1,-0.2 3,-0.3 -2,-0.1 0.980 124.2 -12.0 -62.8 -53.0 41.7 -1.7 56.7 54 54 A Y T 4 S- 0 0 173 -3,-0.5 -2,-0.2 -4,-0.4 -1,-0.1 0.582 105.8 -99.1-115.2 -25.3 38.9 -4.0 55.3 55 55 A G S < S+ 0 0 52 -4,-1.4 2,-0.2 1,-0.5 -3,-0.2 0.478 94.5 62.9 115.2 10.1 40.2 -4.2 51.8 56 56 A D S S- 0 0 68 -5,-0.3 -1,-0.5 -6,-0.2 -2,-0.3 -0.737 96.9 -77.3-144.6-165.6 38.0 -1.6 50.1 57 57 A I S > S+ 0 0 57 -2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.362 86.5 104.8 -88.8 9.2 37.1 2.1 50.2 58 58 A Q H > S+ 0 0 88 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.928 84.9 41.5 -52.4 -59.5 34.9 2.4 53.3 59 59 A F H > S+ 0 0 32 -3,-0.3 4,-2.5 -9,-0.3 -1,-0.2 0.890 113.7 54.1 -59.8 -40.2 37.4 4.0 55.7 60 60 A L H > S+ 0 0 0 -4,-0.3 4,-2.4 1,-0.2 -1,-0.2 0.908 106.6 51.2 -61.9 -39.8 38.6 6.3 52.9 61 61 A N H X S+ 0 0 59 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.896 110.5 50.3 -63.5 -37.8 35.1 7.6 52.2 62 62 A Q H X S+ 0 0 60 -4,-2.0 4,-2.5 2,-0.2 20,-0.4 0.902 108.1 51.7 -66.7 -41.2 34.7 8.3 56.0 63 63 A I H X S+ 0 0 1 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.942 110.5 49.8 -60.1 -47.3 38.0 10.2 56.1 64 64 A K H X S+ 0 0 49 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.933 109.7 49.2 -56.9 -44.9 36.8 12.3 53.2 65 65 A E H X S+ 0 0 91 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.891 110.2 52.5 -64.0 -36.6 33.4 13.0 54.8 66 66 A D H X S+ 0 0 3 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.918 109.8 47.2 -63.3 -44.7 35.1 14.0 58.1 67 67 A I H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.912 110.0 53.7 -65.0 -37.8 37.4 16.5 56.3 68 68 A Q H X S+ 0 0 84 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.2 0.886 106.5 53.4 -63.3 -37.8 34.4 17.9 54.4 69 69 A S H X S+ 0 0 41 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.905 109.4 47.5 -62.8 -43.6 32.7 18.5 57.8 70 70 A I H < S+ 0 0 0 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.907 112.2 49.9 -65.1 -41.1 35.6 20.4 59.1 71 71 A E H < S+ 0 0 91 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.943 117.6 38.9 -62.3 -45.1 35.8 22.5 56.0 72 72 A K H < S+ 0 0 142 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.882 135.0 17.5 -74.2 -37.6 32.1 23.4 56.0 73 73 A Y >< + 0 0 117 -4,-2.7 3,-1.6 -5,-0.2 -1,-0.2 -0.586 65.2 166.1-138.2 70.2 31.7 23.8 59.7 74 74 A P T 3 S+ 0 0 37 0, 0.0 -1,-0.1 0, 0.0 21,-0.1 0.746 80.5 46.2 -59.4 -24.1 35.1 24.3 61.4 75 75 A Y T 3 S+ 0 0 157 2,-0.1 2,-0.3 -5,-0.0 -5,-0.1 0.253 94.5 90.4-106.0 11.9 33.5 25.5 64.7 76 76 A E S < S- 0 0 116 -3,-1.6 2,-0.5 -7,-0.2 -3,-0.1 -0.768 82.5-106.7-103.9 152.2 30.8 22.9 65.1 77 77 A Y - 0 0 128 -2,-0.3 2,-0.4 2,-0.0 -2,-0.1 -0.656 38.0-163.7 -78.0 128.5 31.2 19.7 67.0 78 78 A H - 0 0 22 -2,-0.5 2,-1.2 -12,-0.0 -12,-0.0 -0.906 23.8-138.9-114.4 142.1 31.4 16.7 64.7 79 79 A H - 0 0 158 -2,-0.4 -2,-0.0 2,-0.0 5,-0.0 -0.806 39.7-141.3 -92.3 91.8 30.9 13.0 65.5 80 80 A F - 0 0 26 -2,-1.2 4,-0.2 1,-0.1 -17,-0.1 -0.264 15.7-156.6 -63.5 142.7 33.8 11.9 63.3 81 81 A Q S S+ 0 0 86 -19,-0.3 -18,-0.2 2,-0.1 -1,-0.1 0.700 78.7 36.7 -90.5 -26.1 33.4 8.7 61.3 82 82 A S S S- 0 0 21 -20,-0.4 2,-0.7 1,-0.2 -19,-0.1 0.702 125.9 -16.7 -93.7-102.0 37.0 7.8 60.7 83 83 A D > - 0 0 22 1,-0.2 4,-2.3 2,-0.0 5,-0.2 -0.908 57.2-164.4-113.4 106.2 39.7 8.3 63.3 84 84 A R H > S+ 0 0 104 -2,-0.7 4,-2.7 1,-0.2 5,-0.3 0.875 84.4 56.0 -57.9 -41.4 38.4 10.8 66.0 85 85 A R H > S+ 0 0 114 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.929 112.2 42.1 -61.1 -43.1 41.8 11.6 67.5 86 86 A I H > S+ 0 0 1 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.909 116.2 48.1 -71.2 -40.3 43.3 12.7 64.2 87 87 A M H X S+ 0 0 4 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.868 108.3 53.6 -71.3 -33.2 40.2 14.6 63.1 88 88 A M H X S+ 0 0 28 -4,-2.7 4,-1.9 -5,-0.2 -1,-0.2 0.914 112.4 46.3 -63.2 -41.0 39.8 16.4 66.3 89 89 A A H X S+ 0 0 0 -4,-1.6 4,-2.1 -5,-0.3 -2,-0.2 0.913 111.9 49.6 -67.0 -44.2 43.4 17.5 66.0 90 90 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.932 111.2 50.1 -60.0 -42.9 43.0 18.5 62.3 91 91 A Q H X S+ 0 0 9 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.882 107.5 54.2 -62.4 -38.5 39.9 20.5 63.2 92 92 A H H < S+ 0 0 61 -4,-1.9 4,-0.4 1,-0.2 -1,-0.2 0.911 110.4 46.4 -62.4 -40.5 41.9 22.2 66.0 93 93 A V H >X S+ 0 0 6 -4,-2.1 4,-2.5 1,-0.2 3,-1.7 0.927 109.3 54.8 -65.6 -41.7 44.5 23.3 63.5 94 94 A A H 3< S+ 0 0 17 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.744 99.7 61.1 -65.0 -24.3 41.8 24.5 61.0 95 95 A Q T 3< S+ 0 0 56 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.684 118.5 28.4 -75.6 -15.8 40.4 26.7 63.7 96 96 A H T <4 S+ 0 0 129 -3,-1.7 2,-0.3 -4,-0.4 -2,-0.2 0.617 122.1 40.7-117.2 -21.6 43.7 28.6 63.8 97 97 A K S < S- 0 0 92 -4,-2.5 2,-0.4 -5,-0.1 -1,-0.2 -0.915 82.2-103.0-132.1 156.7 45.2 28.2 60.3 98 98 A N - 0 0 120 -2,-0.3 2,-0.5 -3,-0.1 46,-0.1 -0.632 38.7-160.9 -75.3 128.5 44.2 28.3 56.7 99 99 A I - 0 0 17 -2,-0.4 2,-1.7 -5,-0.2 3,-0.2 -0.959 18.4-134.1-114.2 132.0 44.0 24.7 55.4 100 100 A A >> + 0 0 28 -2,-0.5 3,-1.3 1,-0.2 4,-1.1 -0.603 28.8 178.8 -82.0 82.9 44.1 23.9 51.7 101 101 A F H 3> S+ 0 0 28 -2,-1.7 4,-2.0 1,-0.3 3,-0.3 0.852 74.0 61.3 -58.3 -35.6 41.2 21.4 51.7 102 102 A Q H 3> S+ 0 0 110 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.807 98.5 59.4 -64.5 -24.0 41.3 20.8 48.0 103 103 A S H <> S+ 0 0 10 -3,-1.3 4,-1.8 2,-0.2 -1,-0.2 0.904 105.2 47.9 -71.0 -38.4 44.9 19.5 48.4 104 104 A F H X S+ 0 0 1 -4,-1.1 4,-2.6 -3,-0.3 -2,-0.2 0.896 112.1 50.3 -63.1 -39.5 43.5 16.9 50.8 105 105 A Y H X S+ 0 0 14 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.898 107.8 52.2 -67.8 -33.4 40.9 16.0 48.2 106 106 A N H X S+ 0 0 44 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.879 110.8 49.1 -66.0 -36.5 43.5 15.8 45.5 107 107 A L H X S+ 0 0 1 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.942 111.3 47.9 -67.1 -48.5 45.4 13.4 47.7 108 108 A I H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.919 110.5 52.3 -58.4 -42.9 42.2 11.3 48.4 109 109 A D H X S+ 0 0 61 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.893 109.4 50.7 -61.2 -40.6 41.4 11.2 44.7 110 110 A T H X S+ 0 0 15 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.911 109.8 48.7 -64.3 -42.3 45.0 9.9 44.0 111 111 A V H < S+ 0 0 14 -4,-2.2 4,-0.5 2,-0.2 -2,-0.2 0.904 110.0 51.8 -66.5 -39.5 44.7 7.2 46.6 112 112 A Y H >< S+ 0 0 44 -4,-2.5 3,-1.1 1,-0.2 4,-0.3 0.914 112.2 47.1 -59.6 -44.2 41.3 6.0 45.1 113 113 A K H >< S+ 0 0 137 -4,-2.1 3,-2.0 1,-0.3 -1,-0.2 0.846 98.1 68.8 -67.7 -32.4 42.8 5.9 41.7 114 114 A D G >< S+ 0 0 38 -4,-2.0 3,-1.3 1,-0.3 -1,-0.3 0.683 84.1 73.9 -62.8 -14.5 45.8 4.0 42.9 115 115 A Q G < S+ 0 0 73 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.846 101.2 41.8 -63.9 -34.3 43.4 1.1 43.5 116 116 A H G < S+ 0 0 136 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 -0.196 91.4 174.2-105.9 40.6 43.4 0.5 39.7 117 117 A F < + 0 0 39 -3,-1.3 2,-0.3 3,-0.0 -3,-0.1 -0.176 10.4 170.4 -54.3 134.9 47.1 1.1 39.4 118 118 A T - 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0 0 73 -2,-0.2 4,-1.6 82,-0.1 3,-0.4 -0.732 54.0 -89.8-128.3 179.6 52.3 33.6 48.2 151 151 A H H > S+ 0 0 157 -2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.854 128.9 60.2 -62.7 -29.9 52.0 31.4 45.2 152 152 A Q H > S+ 0 0 51 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.887 99.8 53.2 -61.1 -43.3 55.8 31.1 45.5 153 153 A T H > S+ 0 0 2 -3,-0.4 4,-2.5 1,-0.2 5,-0.2 0.934 112.7 43.6 -61.4 -47.1 55.5 29.6 49.0 154 154 A Y H X S+ 0 0 55 -4,-1.6 4,-2.6 1,-0.2 -1,-0.2 0.895 111.7 54.5 -65.3 -39.7 53.1 26.9 47.8 155 155 A D H X S+ 0 0 51 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.916 111.7 43.4 -61.7 -44.6 55.2 26.3 44.7 156 156 A V H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.914 115.2 48.7 -68.9 -41.4 58.4 25.7 46.7 157 157 A A H X S+ 0 0 5 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.886 112.0 50.2 -63.9 -39.6 56.6 23.5 49.3 158 158 A R H X S+ 0 0 62 -4,-2.6 4,-2.4 -20,-0.2 -2,-0.2 0.940 111.3 47.7 -63.4 -46.0 54.9 21.5 46.5 159 159 A R H X S+ 0 0 47 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.871 110.7 52.1 -65.2 -37.8 58.2 20.9 44.7 160 160 A L H X S+ 0 0 16 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.960 109.9 48.9 -61.7 -47.9 59.9 19.9 48.0 161 161 A G H X S+ 0 0 9 -4,-2.5 4,-2.1 1,-0.2 -26,-0.2 0.910 112.5 47.7 -57.7 -44.9 57.1 17.3 48.6 162 162 A E H X S+ 0 0 49 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.861 110.9 50.9 -65.7 -35.4 57.4 15.9 45.1 163 163 A S H X S+ 0 0 3 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.898 109.6 50.5 -67.8 -42.7 61.2 15.7 45.4 164 164 A L H X S+ 0 0 22 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.902 109.9 51.2 -62.7 -41.5 61.0 13.8 48.7 165 165 A Q H X S+ 0 0 36 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.897 107.7 51.6 -65.2 -37.2 58.5 11.4 47.1 166 166 A L H X S+ 0 0 5 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.898 109.7 49.9 -66.5 -37.2 60.8 10.7 44.2 167 167 A I H X S+ 0 0 3 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.908 108.6 53.2 -63.9 -41.3 63.6 10.0 46.7 168 168 A N H X S+ 0 0 25 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.930 109.4 49.2 -57.1 -43.7 61.1 7.6 48.5 169 169 A I H < S+ 0 0 4 -4,-2.5 4,-0.4 1,-0.2 -2,-0.2 0.925 109.8 51.1 -62.1 -41.4 60.6 5.9 45.1 170 170 A L H < S+ 0 0 4 -4,-2.3 3,-0.3 1,-0.2 -1,-0.2 0.780 113.1 45.5 -68.2 -28.6 64.3 5.6 44.6 171 171 A R H < S+ 0 0 38 -4,-1.9 95,-0.4 1,-0.2 3,-0.3 0.807 115.9 46.3 -80.9 -31.4 64.8 4.0 48.0 172 172 A D X + 0 0 16 -4,-2.0 4,-3.2 -5,-0.2 5,-0.3 0.185 66.2 120.7-103.4 17.9 61.9 1.6 47.7 173 173 A V H > S+ 0 0 14 -4,-0.4 4,-2.1 -3,-0.3 -1,-0.2 0.887 82.3 42.2 -48.1 -48.7 62.2 0.0 44.3 174 174 A G H > S+ 0 0 4 87,-0.3 4,-2.2 -3,-0.3 -1,-0.2 0.935 115.5 46.0 -67.6 -46.5 62.5 -3.5 45.7 175 175 A E H > S+ 0 0 75 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.897 113.9 51.1 -64.6 -40.0 59.8 -3.3 48.4 176 176 A D H <>S+ 0 0 29 -4,-3.2 5,-2.3 1,-0.2 3,-0.3 0.927 107.4 52.5 -64.3 -39.3 57.4 -1.7 45.9 177 177 A F H ><5S+ 0 0 51 -4,-2.1 3,-2.0 -5,-0.3 -2,-0.2 0.908 105.8 54.3 -61.3 -41.4 58.1 -4.4 43.3 178 178 A E H 3<5S+ 0 0 100 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.837 107.9 51.7 -59.2 -31.0 57.2 -7.0 46.0 179 179 A N T 3<5S- 0 0 93 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.037 125.5-104.1 -97.3 26.3 54.0 -5.2 46.4 180 180 A E T < 5S+ 0 0 164 -3,-2.0 2,-0.4 1,-0.2 -3,-0.2 0.816 82.1 122.1 57.7 38.1 53.2 -5.2 42.7 181 181 A R < + 0 0 57 -5,-2.3 2,-0.4 -8,-0.1 -2,-0.2 -0.989 33.6 176.6-132.8 130.7 54.1 -1.6 42.1 182 182 A I - 0 0 32 -2,-0.4 -62,-0.4 1,-0.1 -9,-0.0 -0.997 3.3-177.2-128.5 124.6 56.7 -0.1 39.7 183 183 A Y + 0 0 26 -2,-0.4 -1,-0.1 -14,-0.1 3,-0.1 0.605 52.3 100.2 -99.6 -18.9 56.8 3.7 39.6 184 184 A F S S- 0 0 4 -15,-0.1 -64,-0.3 1,-0.1 2,-0.1 -0.446 85.1-103.7 -62.5 147.8 59.5 4.2 36.9 185 185 A S > - 0 0 0 1,-0.1 4,-2.4 -66,-0.1 -64,-0.2 -0.381 13.4-123.9 -77.7 156.1 57.6 5.0 33.7 186 186 A K H > S+ 0 0 94 -66,-3.2 4,-2.4 1,-0.2 5,-0.2 0.881 112.3 55.3 -62.0 -36.3 57.2 2.5 30.8 187 187 A Q H > S+ 0 0 75 -66,-1.7 4,-2.6 -67,-0.3 -1,-0.2 0.931 111.5 41.1 -62.3 -45.7 58.9 5.1 28.5 188 188 A R H > S+ 0 0 42 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.872 113.4 53.6 -72.5 -35.7 62.0 5.4 30.6 189 189 A L H <>S+ 0 0 14 -4,-2.4 5,-2.6 2,-0.2 4,-0.4 0.897 112.2 45.6 -64.1 -41.6 62.2 1.7 31.4 190 190 A K H ><5S+ 0 0 176 -4,-2.4 3,-1.2 -5,-0.2 -2,-0.2 0.952 112.3 51.3 -67.6 -47.3 62.1 1.0 27.6 191 191 A Q H 3<5S+ 0 0 98 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.867 116.5 38.4 -56.8 -40.7 64.6 3.7 26.8 192 192 A Y T 3<5S- 0 0 53 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.408 109.7-122.5 -92.9 3.5 67.1 2.4 29.4 193 193 A E T < 5 + 0 0 140 -3,-1.2 2,-0.4 -4,-0.4 -3,-0.2 0.934 58.1 151.5 54.8 55.3 66.3 -1.3 28.6 194 194 A V < - 0 0 15 -5,-2.6 2,-0.5 13,-0.1 -1,-0.2 -0.933 32.7-172.1-121.3 137.1 65.4 -2.1 32.2 195 195 A D > - 0 0 95 -2,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.984 13.7-155.4-125.2 114.1 63.0 -4.8 33.5 196 196 A I H > S+ 0 0 3 -2,-0.5 4,-2.5 1,-0.2 5,-0.2 0.857 93.7 52.1 -61.5 -36.5 62.4 -4.4 37.2 197 197 A A H > S+ 0 0 38 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.905 109.9 50.7 -64.9 -40.5 61.4 -8.1 37.7 198 198 A E H > S+ 0 0 78 1,-0.2 4,-3.0 2,-0.2 -2,-0.2 0.915 113.5 45.1 -63.0 -41.2 64.6 -9.1 35.9 199 199 A V H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.878 108.1 56.2 -71.8 -36.2 66.7 -6.8 38.1 200 200 A Y H < S+ 0 0 48 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.872 116.8 38.4 -63.4 -32.6 64.9 -8.0 41.3 201 201 A Q H < S+ 0 0 153 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.923 128.8 28.2 -84.2 -42.0 66.0 -11.5 40.4 202 202 A N H < S- 0 0 119 -4,-3.0 -3,-0.2 1,-0.3 -2,-0.2 0.530 103.3-114.8-101.5 -6.5 69.4 -10.9 39.0 203 203 A G < - 0 0 33 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.1 -0.325 49.8 -34.9 99.7 172.4 70.9 -7.9 40.6 204 204 A V + 0 0 59 55,-0.2 2,-0.3 -2,-0.1 56,-0.1 -0.137 54.9 178.1 -65.1 160.7 71.9 -4.5 39.5 205 205 A N > - 0 0 58 1,-0.0 4,-2.4 0, 0.0 5,-0.2 -0.929 45.7 -92.7-155.0 170.2 73.4 -3.8 36.1 206 206 A N H > S+ 0 0 127 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.847 121.2 55.8 -61.8 -34.6 74.6 -0.7 34.3 207 207 A H H > S+ 0 0 75 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.943 111.3 45.0 -61.5 -47.2 71.3 -0.1 32.5 208 208 A Y H > S+ 0 0 2 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.921 112.3 50.5 -62.8 -47.0 69.5 -0.1 35.9 209 209 A I H X S+ 0 0 37 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.912 110.0 50.9 -59.7 -39.3 72.0 2.1 37.5 210 210 A D H X S+ 0 0 88 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.922 112.5 46.4 -64.4 -42.3 71.8 4.6 34.6 211 211 A L H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.921 113.0 48.8 -63.6 -48.0 68.0 4.7 34.9 212 212 A W H X S+ 0 0 1 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.931 112.7 48.5 -58.7 -44.5 68.1 5.1 38.7 213 213 A E H X S+ 0 0 52 -4,-2.6 4,-2.5 -5,-0.3 -1,-0.2 0.830 103.0 61.5 -68.6 -29.8 70.6 7.9 38.4 214 214 A Y H X S+ 0 0 69 -4,-1.8 4,-1.1 1,-0.2 -1,-0.2 0.948 112.8 37.9 -57.9 -51.3 68.5 9.6 35.6 215 215 A Y H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.884 112.6 56.7 -69.6 -36.9 65.7 10.0 38.3 216 216 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.898 103.9 54.5 -62.3 -34.1 68.1 10.8 41.1 217 217 A A H X S+ 0 0 51 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.869 107.2 50.9 -66.3 -35.5 69.5 13.7 39.1 218 218 A I H X S+ 0 0 38 -4,-1.1 4,-2.5 2,-0.2 -2,-0.2 0.938 111.0 47.9 -65.8 -45.1 66.0 15.1 38.8 219 219 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.897 112.4 49.5 -62.7 -40.0 65.4 14.8 42.5 220 220 A E H X S+ 0 0 42 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.871 110.4 49.0 -68.3 -37.9 68.7 16.5 43.3 221 221 A K H X S+ 0 0 102 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.914 111.8 49.2 -67.9 -43.6 68.2 19.4 40.9 222 222 A D H X S+ 0 0 45 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.897 109.1 53.3 -62.7 -38.0 64.7 20.0 42.4 223 223 A F H X S+ 0 0 30 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.935 108.8 49.4 -60.3 -47.4 66.2 19.9 45.9 224 224 A R H X S+ 0 0 134 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.924 109.5 51.2 -58.7 -43.3 68.8 22.5 44.9 225 225 A D H X S+ 0 0 48 -4,-2.3 4,-0.7 1,-0.2 -1,-0.2 0.868 110.8 49.2 -63.9 -36.5 66.0 24.8 43.4 226 226 A V H >< S+ 0 0 0 -4,-2.1 3,-1.1 1,-0.2 -2,-0.2 0.940 109.7 50.7 -67.5 -43.8 64.1 24.4 46.7 227 227 A M H >< S+ 0 0 33 -4,-2.7 3,-1.2 1,-0.3 -2,-0.2 0.859 105.3 57.8 -62.5 -31.8 67.1 25.3 48.8 228 228 A D H 3< S+ 0 0 131 -4,-2.1 -1,-0.3 1,-0.3 3,-0.2 0.748 113.4 39.4 -68.3 -23.5 67.7 28.4 46.6 229 229 A Q T X< S+ 0 0 58 -3,-1.1 3,-2.0 -4,-0.7 -1,-0.3 0.098 76.8 122.4-111.8 20.1 64.2 29.6 47.5 230 230 A I G X + 0 0 16 -3,-1.2 3,-2.1 1,-0.3 -1,-0.1 0.744 57.8 77.7 -57.2 -23.7 64.2 28.6 51.2 231 231 A K G 3 S+ 0 0 177 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.559 72.2 79.1 -69.9 -2.7 63.5 32.1 52.2 232 232 A V G < S+ 0 0 31 -3,-2.0 -84,-0.3 -80,-0.1 -1,-0.3 0.708 87.5 75.7 -71.4 -17.9 59.9 31.8 51.4 233 233 A F S < S- 0 0 7 -3,-2.1 -87,-0.3 -4,-0.2 5,-0.1 -0.499 99.1 -85.2 -93.6 162.1 59.5 29.9 54.7 234 234 A S > - 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0 0 117 -3,-1.8 -55,-0.2 1,-0.3 -3,-0.2 0.853 64.4 -67.7 54.4 39.2 74.9 -0.9 45.5 260 260 A Y T 3 > - 0 0 110 -2,-0.6 4,-2.1 1,-0.1 3,-0.5 -0.120 16.7-122.5 -43.4 141.9 71.7 6.6 60.8 270 270 A K H 3> S+ 0 0 148 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.902 116.5 55.4 -54.8 -39.6 70.2 8.8 63.6 271 271 A R H 3> S+ 0 0 161 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.863 107.2 48.7 -62.7 -32.8 73.8 9.8 64.4 272 272 A K H <> S+ 0 0 44 -3,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.847 106.9 55.6 -75.5 -34.4 74.3 11.0 60.8 273 273 A K H X S+ 0 0 16 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.916 107.3 50.2 -62.7 -40.8 71.0 12.9 61.0 274 274 A A H X S+ 0 0 35 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.884 107.5 54.0 -66.1 -36.2 72.4 14.7 64.0 275 275 A K H X S+ 0 0 113 -4,-1.5 4,-2.2 1,-0.2 -1,-0.2 0.941 108.2 49.1 -62.4 -46.7 75.6 15.5 62.0 276 276 A L H X S+ 0 0 6 -4,-2.3 4,-2.0 1,-0.2 5,-0.2 0.891 109.2 53.0 -60.0 -37.5 73.6 17.1 59.2 277 277 A F H X S+ 0 0 46 -4,-2.0 4,-3.3 1,-0.2 5,-0.2 0.926 108.2 50.2 -64.9 -42.0 71.7 19.2 61.8 278 278 A H H X S+ 0 0 137 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.912 109.5 50.9 -60.1 -44.2 75.0 20.5 63.3 279 279 A E H < S+ 0 0 101 -4,-2.2 4,-0.2 1,-0.2 -1,-0.2 0.896 118.4 37.8 -62.8 -38.8 76.2 21.5 59.8 280 280 A I H >X S+ 0 0 7 -4,-2.0 3,-1.3 -5,-0.2 4,-0.9 0.881 111.7 56.5 -79.7 -40.1 73.0 23.4 59.1 281 281 A N H 3< S+ 0 0 89 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.756 102.6 57.9 -63.9 -25.0 72.5 24.8 62.5 282 282 A S T 3< S+ 0 0 90 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.640 102.7 53.7 -79.8 -15.0 75.9 26.4 62.3 283 283 A K T <4 0 0 143 -3,-1.3 -1,-0.2 -4,-0.2 -2,-0.2 0.679 360.0 360.0 -88.7 -23.6 74.9 28.2 59.2 284 284 A Y < 0 0 102 -4,-0.9 -3,-0.0 -3,-0.1 0, 0.0 -0.249 360.0 360.0-102.2 360.0 71.9 29.7 61.0