==== 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 2ZCR . COMPND 2 MOLECULE: DEHYDROSQUALENE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.I.LIU,W.Y.JENG,A.H.WANG,E.OLDFIELD . 281 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14025.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 214 76.2 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 . 7 2.5 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 . 170 60.5 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 1 4 0 0 0 2 0 0 2 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 0 146 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 162.3 9.3 49.6 64.8 2 2 A T > - 0 0 79 1,-0.1 4,-1.9 4,-0.0 5,-0.1 -0.236 360.0-101.6 -84.2 175.8 6.9 47.2 63.2 3 3 A M H > S+ 0 0 147 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.944 125.5 50.5 -63.7 -45.1 7.6 44.3 60.9 4 4 A M H > S+ 0 0 43 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.884 105.9 55.2 -61.2 -37.3 6.4 46.4 58.0 5 5 A D H > S+ 0 0 57 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.921 106.8 52.4 -59.2 -41.6 8.7 49.3 59.1 6 6 A M H X S+ 0 0 104 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.876 106.8 52.1 -61.7 -39.1 11.5 46.8 58.9 7 7 A N H X S+ 0 0 10 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.951 112.7 44.5 -64.2 -47.3 10.5 45.8 55.4 8 8 A F H X S+ 0 0 5 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.897 109.6 55.6 -63.8 -39.1 10.6 49.4 54.2 9 9 A K H X S+ 0 0 135 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.912 107.7 50.1 -60.3 -39.7 13.9 50.1 56.1 10 10 A Y H X S+ 0 0 31 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.919 108.9 51.3 -61.5 -44.0 15.4 47.2 54.1 11 11 A C H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.886 109.0 52.2 -60.6 -38.7 14.1 48.7 50.9 12 12 A H H X S+ 0 0 39 -4,-2.4 4,-2.8 1,-0.2 5,-0.3 0.936 106.2 53.6 -60.8 -48.9 15.7 52.0 51.9 13 13 A K H X S+ 0 0 137 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.909 109.3 48.7 -53.9 -43.6 19.0 50.3 52.5 14 14 A I H X S+ 0 0 21 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.921 112.4 47.1 -65.1 -43.8 18.9 48.8 49.0 15 15 A M H X S+ 0 0 0 -4,-2.1 4,-3.0 2,-0.2 8,-0.3 0.935 115.7 44.3 -62.9 -48.1 18.1 52.2 47.3 16 16 A K H < S+ 0 0 97 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.866 110.8 54.3 -67.4 -37.4 20.8 54.1 49.2 17 17 A K H < S+ 0 0 166 -4,-2.4 -1,-0.2 -5,-0.3 3,-0.2 0.916 116.6 39.3 -63.0 -40.4 23.4 51.4 48.6 18 18 A H H < S+ 0 0 77 -4,-2.0 2,-0.4 1,-0.2 -2,-0.2 0.924 128.5 18.8 -77.0 -45.3 22.7 51.6 44.9 19 19 A S X - 0 0 9 -4,-3.0 4,-2.2 -5,-0.2 5,-0.2 -0.895 47.0-179.1-135.6 106.3 22.2 55.4 44.3 20 20 A K H > S+ 0 0 98 -2,-0.4 4,-2.1 -3,-0.2 5,-0.1 0.833 90.9 55.5 -66.7 -30.6 23.4 58.1 46.7 21 21 A S H > S+ 0 0 14 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.957 111.4 38.5 -69.0 -50.6 21.9 60.6 44.3 22 22 A F H > S+ 0 0 19 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.894 117.6 50.1 -72.0 -34.7 18.4 59.2 44.1 23 23 A S H X S+ 0 0 3 -4,-2.2 4,-2.4 -8,-0.3 -1,-0.2 0.944 107.9 54.8 -66.2 -42.0 18.3 58.4 47.8 24 24 A Y H < S+ 0 0 55 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.941 118.3 34.7 -54.1 -46.5 19.6 61.9 48.7 25 25 A A H >< S+ 0 0 0 -4,-1.9 3,-1.8 1,-0.2 -2,-0.2 0.973 120.2 44.7 -74.0 -55.7 16.7 63.5 46.7 26 26 A F H >< S+ 0 0 19 -4,-2.8 3,-1.7 1,-0.3 -3,-0.2 0.758 99.5 68.5 -66.9 -25.4 13.9 61.1 47.3 27 27 A D T 3< S+ 0 0 29 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.1 0.651 89.3 69.7 -66.7 -9.9 14.5 60.7 51.1 28 28 A L T < S+ 0 0 78 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.521 79.5 102.5 -83.0 -3.9 13.4 64.4 51.3 29 29 A L S < S- 0 0 8 -3,-1.7 206,-0.1 1,-0.1 6,-0.0 -0.282 90.0 -80.8 -75.0 165.5 9.8 63.4 50.4 30 30 A P >> - 0 0 57 0, 0.0 4,-2.6 0, 0.0 3,-0.7 -0.328 54.1-100.0 -61.4 152.9 7.0 63.2 53.1 31 31 A E H 3> S+ 0 0 104 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.829 118.4 48.1 -42.3 -56.0 7.2 59.9 55.0 32 32 A D H 3> S+ 0 0 128 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.865 115.6 44.7 -60.5 -38.2 4.4 58.0 53.1 33 33 A Q H <> S+ 0 0 40 -3,-0.7 4,-2.3 2,-0.2 -2,-0.2 0.915 111.7 49.5 -77.3 -41.4 5.7 58.9 49.7 34 34 A R H X S+ 0 0 62 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.918 109.8 52.7 -65.8 -37.6 9.4 58.2 50.3 35 35 A K H X S+ 0 0 38 -4,-2.4 4,-2.1 -5,-0.3 -1,-0.2 0.923 109.3 49.4 -60.5 -43.1 8.6 54.8 51.8 36 36 A A H X S+ 0 0 8 -4,-1.5 4,-2.3 -5,-0.2 5,-0.2 0.903 111.6 50.0 -61.1 -40.1 6.6 54.0 48.6 37 37 A V H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.3 0.910 107.6 52.7 -65.5 -42.9 9.5 55.1 46.5 38 38 A W H X S+ 0 0 13 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.936 111.4 48.2 -57.4 -41.9 12.0 53.0 48.5 39 39 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.934 115.0 41.9 -66.1 -48.1 9.8 49.9 47.9 40 40 A I H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.904 115.9 50.2 -66.6 -41.0 9.3 50.4 44.2 41 41 A Y H X S+ 0 0 18 -4,-2.8 4,-2.5 -5,-0.2 -2,-0.2 0.935 109.7 50.3 -63.2 -44.3 12.9 51.4 43.7 42 42 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.3 -2,-0.2 0.899 108.7 53.0 -62.0 -41.2 14.1 48.3 45.6 43 43 A V H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.935 109.4 48.5 -59.6 -46.1 11.9 46.0 43.5 44 44 A C H X S+ 0 0 7 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.928 111.0 51.0 -62.8 -40.4 13.4 47.5 40.3 45 45 A R H X S+ 0 0 38 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.917 108.2 51.3 -63.0 -41.5 16.9 47.0 41.7 46 46 A K H X S+ 0 0 43 -4,-2.5 4,-1.0 2,-0.2 -1,-0.2 0.884 112.2 47.7 -62.0 -37.8 16.2 43.3 42.5 47 47 A I H >< S+ 0 0 0 -4,-2.0 3,-0.9 -5,-0.2 4,-0.4 0.968 110.7 50.5 -66.2 -52.5 15.0 42.8 39.0 48 48 A D H 3< S+ 0 0 61 -4,-2.8 3,-0.2 1,-0.2 -2,-0.2 0.817 119.4 37.1 -57.1 -31.0 18.0 44.5 37.4 49 49 A D H >< S+ 0 0 85 -4,-2.0 3,-1.0 -5,-0.2 -1,-0.2 0.503 87.7 102.2 -99.9 -6.7 20.4 42.4 39.5 50 50 A S T << + 0 0 12 -4,-1.0 7,-0.3 -3,-0.9 8,-0.2 0.769 69.1 62.5 -47.9 -41.9 18.5 39.0 39.4 51 51 A I T 3 0 0 51 -4,-0.4 -1,-0.2 1,-0.3 5,-0.1 0.878 360.0 360.0 -58.5 -37.7 20.5 37.1 36.8 52 52 A D < 0 0 180 -3,-1.0 -1,-0.3 3,-0.1 -2,-0.2 0.679 360.0 360.0 -75.5 360.0 23.7 37.2 38.8 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 0 124 0, 0.0 3,-0.4 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 159.9 20.0 31.9 35.6 55 57 A I > + 0 0 48 1,-0.2 4,-2.7 2,-0.1 5,-0.2 0.363 360.0 107.4 -81.0 4.8 16.6 33.4 35.1 56 58 A Q H > S+ 0 0 112 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.932 80.7 37.7 -49.1 -61.9 15.4 31.5 38.2 57 59 A F H > S+ 0 0 59 -3,-0.4 4,-2.6 -7,-0.3 -1,-0.2 0.875 114.7 56.0 -62.0 -37.7 15.2 34.4 40.7 58 60 A L H > S+ 0 0 0 -4,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.926 105.5 51.9 -61.1 -42.3 13.8 36.7 38.0 59 61 A N H X S+ 0 0 42 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.897 109.8 50.4 -60.9 -38.3 11.0 34.3 37.3 60 62 A Q H X S+ 0 0 61 -4,-1.7 4,-3.0 -5,-0.2 20,-0.3 0.935 108.3 51.2 -64.7 -46.1 10.2 34.3 41.0 61 63 A I H X S+ 0 0 1 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.940 110.4 50.0 -55.9 -47.8 10.1 38.1 41.2 62 64 A K H X S+ 0 0 49 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.893 111.0 47.7 -60.5 -42.2 7.7 38.2 38.3 63 65 A E H X S+ 0 0 89 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.901 110.2 54.4 -66.9 -36.8 5.4 35.6 39.9 64 66 A D H X S+ 0 0 2 -4,-3.0 4,-1.8 1,-0.2 -2,-0.2 0.929 109.9 45.2 -61.0 -45.9 5.5 37.5 43.1 65 67 A I H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.899 110.6 54.6 -65.5 -37.9 4.4 40.7 41.4 66 68 A Q H X S+ 0 0 83 -4,-2.3 4,-2.6 -5,-0.2 5,-0.2 0.894 106.0 52.2 -61.8 -39.1 1.7 38.8 39.5 67 69 A S H X S+ 0 0 42 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.924 110.7 48.2 -62.5 -42.1 0.3 37.5 42.8 68 70 A I H < S+ 0 0 0 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.924 112.3 48.9 -62.4 -43.8 0.2 41.1 44.2 69 71 A E H < S+ 0 0 89 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.919 117.9 38.9 -64.5 -44.1 -1.5 42.3 41.1 70 72 A K H < S+ 0 0 145 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.885 134.4 18.6 -76.6 -36.1 -4.2 39.6 41.0 71 73 A Y >< + 0 0 118 -4,-2.8 3,-1.5 -5,-0.2 -1,-0.2 -0.620 65.5 167.2-136.3 71.4 -4.8 39.4 44.8 72 74 A P T 3 S+ 0 0 37 0, 0.0 21,-0.1 0, 0.0 -1,-0.1 0.769 80.2 44.7 -57.8 -28.7 -3.6 42.6 46.5 73 75 A Y T 3 S+ 0 0 161 2,-0.1 2,-0.3 -5,-0.0 -5,-0.1 0.158 94.3 91.6-106.1 17.8 -5.4 41.8 49.8 74 76 A E S < S- 0 0 121 -3,-1.5 2,-0.5 -7,-0.2 -3,-0.1 -0.778 82.4-107.0-105.1 156.3 -4.5 38.1 50.2 75 77 A Y - 0 0 129 -2,-0.3 2,-0.4 2,-0.0 -2,-0.1 -0.721 38.0-163.4 -84.5 129.6 -1.5 36.8 52.0 76 78 A H - 0 0 23 -2,-0.5 2,-1.2 -12,-0.0 -12,-0.0 -0.889 24.8-139.9-116.4 145.1 1.3 35.5 49.8 77 79 A H - 0 0 158 -2,-0.4 -2,-0.0 2,-0.0 5,-0.0 -0.814 40.1-143.1 -95.6 89.3 4.3 33.3 50.5 78 80 A F - 0 0 24 -2,-1.2 4,-0.2 1,-0.1 -17,-0.1 -0.239 13.1-153.1 -60.2 145.0 6.5 35.2 48.3 79 81 A Q S S+ 0 0 85 -19,-0.3 -18,-0.2 2,-0.1 -1,-0.1 0.744 79.6 33.8 -91.0 -28.1 9.1 33.3 46.3 80 82 A S S S- 0 0 22 -20,-0.3 2,-0.7 1,-0.2 -22,-0.1 0.745 126.3 -11.8 -94.3-101.8 11.8 36.0 45.8 81 83 A D > - 0 0 24 1,-0.2 4,-2.3 2,-0.0 5,-0.3 -0.878 57.3-167.2-109.1 103.6 12.5 38.6 48.4 82 84 A R H > S+ 0 0 103 -2,-0.7 4,-2.8 1,-0.2 5,-0.3 0.890 84.4 54.8 -55.1 -47.0 9.8 38.6 51.0 83 85 A R H > S+ 0 0 115 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.939 112.9 42.8 -56.6 -45.0 10.7 41.9 52.7 84 86 A I H > S+ 0 0 1 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.894 115.5 47.0 -70.8 -40.3 10.6 43.8 49.4 85 87 A M H X S+ 0 0 2 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.851 109.1 54.4 -71.7 -33.8 7.3 42.2 48.1 86 88 A M H X S+ 0 0 28 -4,-2.8 4,-2.3 -5,-0.3 -1,-0.2 0.937 112.2 45.6 -62.3 -42.2 5.6 42.7 51.4 87 89 A A H X S+ 0 0 0 -4,-1.6 4,-2.4 -5,-0.3 -2,-0.2 0.941 113.2 49.0 -66.0 -46.6 6.5 46.4 51.1 88 90 A L H X S+ 0 0 0 -4,-2.6 4,-3.3 1,-0.2 -2,-0.2 0.944 111.6 49.2 -60.5 -43.2 5.4 46.5 47.5 89 91 A Q H X S+ 0 0 12 -4,-2.9 4,-1.5 1,-0.2 -1,-0.2 0.906 108.2 54.1 -62.8 -38.7 2.1 44.9 48.3 90 92 A H H < S+ 0 0 58 -4,-2.3 3,-0.4 -5,-0.2 4,-0.4 0.936 112.1 44.3 -59.0 -47.3 1.6 47.3 51.1 91 93 A V H >X S+ 0 0 8 -4,-2.4 4,-2.5 1,-0.2 3,-2.4 0.932 108.6 58.0 -61.8 -45.2 2.1 50.2 48.7 92 94 A A H 3< S+ 0 0 17 -4,-3.3 5,-0.2 1,-0.3 -1,-0.2 0.762 99.4 59.5 -57.1 -27.5 -0.2 48.4 46.1 93 95 A Q T 3< S+ 0 0 56 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.652 117.2 30.6 -77.5 -13.8 -3.0 48.4 48.6 94 96 A H T <4 S+ 0 0 126 -3,-2.4 2,-0.3 -4,-0.4 -2,-0.2 0.628 121.5 40.6-115.5 -23.4 -2.9 52.2 48.8 95 97 A K S < S- 0 0 88 -4,-2.5 2,-0.8 -5,-0.1 -1,-0.2 -0.911 83.2-105.4-128.9 157.0 -1.7 53.3 45.3 96 98 A N - 0 0 120 -2,-0.3 2,-0.4 45,-0.1 -3,-0.1 -0.689 38.7-158.2 -81.2 110.2 -2.4 52.3 41.7 97 99 A I - 0 0 17 -2,-0.8 2,-1.7 -5,-0.2 3,-0.2 -0.770 16.9-132.4 -93.3 136.1 0.7 50.4 40.6 98 100 A A >> + 0 0 24 -2,-0.4 4,-1.1 1,-0.2 3,-1.1 -0.596 30.2 178.0 -83.2 84.3 1.4 50.2 36.8 99 101 A F H 3> S+ 0 0 30 -2,-1.7 4,-2.2 1,-0.3 3,-0.4 0.864 73.1 61.2 -59.4 -36.7 2.1 46.5 36.8 100 102 A Q H 3> S+ 0 0 111 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.840 99.1 58.8 -61.8 -27.3 2.7 46.3 33.1 101 103 A S H <> S+ 0 0 11 -3,-1.1 4,-1.9 2,-0.2 -1,-0.2 0.905 104.9 48.7 -69.4 -36.5 5.6 48.7 33.5 102 104 A F H X S+ 0 0 1 -4,-1.1 4,-2.8 -3,-0.4 -2,-0.2 0.912 111.6 50.6 -65.3 -40.5 7.2 46.2 35.9 103 105 A Y H X S+ 0 0 14 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.888 108.3 51.7 -66.8 -30.5 6.6 43.4 33.4 104 106 A N H X S+ 0 0 43 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.900 111.1 48.3 -70.8 -37.1 8.2 45.6 30.6 105 107 A L H X S+ 0 0 4 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.934 111.5 48.9 -64.1 -48.3 11.2 46.1 32.8 106 108 A I H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.938 110.7 51.8 -59.1 -44.6 11.4 42.3 33.6 107 109 A D H X S+ 0 0 59 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.883 109.2 49.9 -59.1 -39.3 11.1 41.6 29.9 108 110 A T H X S+ 0 0 18 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.946 109.8 49.8 -66.2 -47.5 14.0 44.0 29.1 109 111 A V H X S+ 0 0 9 -4,-2.6 4,-0.6 1,-0.2 -2,-0.2 0.916 108.6 53.1 -58.4 -43.2 16.2 42.4 31.7 110 112 A Y H >< S+ 0 0 46 -4,-2.5 3,-1.1 1,-0.2 4,-0.3 0.899 110.4 48.9 -56.1 -44.9 15.5 38.9 30.3 111 113 A K H >< S+ 0 0 139 -4,-1.8 3,-2.3 1,-0.3 -1,-0.2 0.843 94.0 72.1 -64.6 -35.8 16.5 40.1 26.9 112 114 A D H >< S+ 0 0 40 -4,-2.1 3,-1.7 1,-0.3 -1,-0.3 0.773 83.1 74.2 -54.1 -21.4 19.7 41.6 28.2 113 115 A Q T << S+ 0 0 78 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.860 102.5 38.3 -57.8 -38.7 20.8 38.0 28.6 114 116 A H T < S+ 0 0 141 -3,-2.3 -1,-0.3 -4,-0.3 -2,-0.2 -0.174 91.6 174.4-105.7 38.4 21.3 37.8 24.8 115 117 A F < + 0 0 40 -3,-1.7 2,-0.3 3,-0.0 -3,-0.1 -0.133 8.2 170.7 -50.2 136.3 22.6 41.3 24.5 116 118 A T - 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0 0 33 -2,-0.4 -62,-0.4 1,-0.1 -9,-0.0 -0.998 2.3-177.6-128.4 125.8 28.5 49.0 24.5 181 183 A Y + 0 0 27 -2,-0.4 -1,-0.1 -14,-0.1 3,-0.1 0.622 52.9 98.3-100.1 -19.3 25.3 51.1 24.4 182 184 A F S S- 0 0 2 1,-0.1 -64,-0.3 -15,-0.1 2,-0.1 -0.442 86.0-104.9 -64.8 148.9 26.1 53.7 21.8 183 185 A S > - 0 0 0 1,-0.1 4,-2.6 -66,-0.1 -64,-0.2 -0.421 12.0-125.2 -80.1 154.0 24.5 52.4 18.6 184 186 A K H > S+ 0 0 92 -66,-2.9 4,-2.8 1,-0.2 5,-0.3 0.902 112.3 56.8 -60.6 -39.8 26.4 50.9 15.7 185 187 A Q H > S+ 0 0 71 -66,-2.1 4,-2.6 -67,-0.3 -1,-0.2 0.957 112.5 39.4 -53.9 -53.7 24.9 53.5 13.4 186 188 A R H > S+ 0 0 45 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.846 113.5 54.1 -68.8 -34.5 26.2 56.4 15.5 187 189 A L H X>S+ 0 0 14 -4,-2.6 5,-2.7 2,-0.2 4,-0.6 0.924 112.2 45.7 -65.2 -42.6 29.5 54.7 16.2 188 190 A K H ><5S+ 0 0 179 -4,-2.8 3,-1.1 3,-0.2 -2,-0.2 0.950 111.6 51.8 -64.7 -49.9 30.1 54.3 12.4 189 191 A Q H 3<5S+ 0 0 96 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.914 117.7 37.2 -53.9 -47.2 28.9 57.9 11.7 190 192 A Y H 3<5S- 0 0 50 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.449 108.7-124.5 -86.4 -1.2 31.3 59.3 14.2 191 193 A E T <<5 + 0 0 138 -3,-1.1 2,-0.4 -4,-0.6 -3,-0.2 0.941 56.2 153.5 58.1 52.9 34.1 56.8 13.4 192 194 A V < - 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0 0 119 -3,-2.1 -55,-0.3 1,-0.2 -3,-0.2 0.836 62.9 -67.3 53.7 39.8 38.2 64.5 30.3 258 260 A Y T 3 > - 0 0 104 -2,-0.7 4,-1.8 1,-0.1 3,-0.8 -0.174 19.7-110.8 -59.3 153.1 30.2 64.8 45.8 268 270 A K H 3> S+ 0 0 138 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.846 116.8 58.1 -50.8 -39.9 27.6 65.1 48.6 269 271 A R H 3> S+ 0 0 165 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.891 106.3 49.1 -61.8 -36.7 28.6 68.8 49.2 270 272 A K H <> S+ 0 0 42 -3,-0.8 4,-2.4 2,-0.2 -1,-0.2 0.871 107.2 55.1 -69.8 -36.7 27.7 69.6 45.6 271 273 A K H X S+ 0 0 17 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.913 107.8 49.8 -61.5 -40.8 24.4 67.8 46.0 272 274 A A H X S+ 0 0 35 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.901 107.1 54.9 -66.4 -36.8 23.6 70.0 48.9 273 275 A K H X S+ 0 0 116 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.957 108.6 48.0 -61.4 -48.4 24.5 73.1 46.9 274 276 A L H X S+ 0 0 6 -4,-2.4 4,-2.5 1,-0.2 5,-0.3 0.919 108.5 54.3 -59.4 -39.9 22.0 72.1 44.2 275 277 A F H X S+ 0 0 52 -4,-2.2 4,-3.1 1,-0.2 5,-0.3 0.942 107.5 51.7 -60.3 -41.8 19.3 71.5 46.8 276 278 A H H X S+ 0 0 138 -4,-2.4 4,-1.1 1,-0.2 -2,-0.2 0.949 110.8 45.7 -58.1 -51.1 20.0 75.0 48.1 277 279 A E H X S+ 0 0 99 -4,-2.2 4,-0.8 2,-0.2 -1,-0.2 0.885 119.3 41.5 -59.9 -42.4 19.6 76.7 44.6 278 280 A I H >X S+ 0 0 7 -4,-2.5 3,-1.8 -5,-0.2 4,-1.1 0.975 112.1 51.8 -68.7 -56.3 16.4 74.7 43.8 279 281 A N H 3< S+ 0 0 87 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.659 105.7 59.9 -55.2 -19.5 14.8 74.9 47.3 280 282 A S H 3< S+ 0 0 86 -4,-1.1 -1,-0.3 -5,-0.3 -2,-0.2 0.798 100.2 53.4 -79.3 -32.1 15.4 78.7 46.9 281 283 A K H << 0 0 138 -3,-1.8 -2,-0.2 -4,-0.8 -1,-0.2 0.747 360.0 360.0 -72.1 -25.2 13.2 78.8 43.8 282 284 A Y < 0 0 98 -4,-1.1 0, 0.0 -45,-0.0 0, 0.0 -0.404 360.0 360.0 -99.8 360.0 10.4 77.1 45.7