==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 30-JUN-10 3NRI . COMPND 2 MOLECULE: DEHYDROSQUALENE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR F.-Y.LIN,C.-I.LIU,Y.-L.LIU,K.WANG,Y.ZHANG,E.OLDFIELD . 279 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14051.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 217 77.8 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 . 9 3.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 168 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 1 3 0 0 0 2 2 1 0 1 1 0 0 1 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 0 146 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 99.1 -31.1 -19.9 19.6 2 2 A T > - 0 0 87 1,-0.1 4,-0.6 4,-0.0 0, 0.0 0.317 360.0 -98.3 -62.4-160.4 -33.8 -22.1 18.1 3 3 A M H > S+ 0 0 150 2,-0.2 4,-2.2 3,-0.1 3,-0.2 0.863 122.2 53.5 -94.9 -49.0 -33.1 -24.8 15.6 4 4 A M H > S+ 0 0 43 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.941 105.4 58.8 -38.9 -53.1 -34.0 -22.9 12.5 5 5 A D H > S+ 0 0 52 1,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.902 103.9 49.2 -50.7 -46.6 -31.6 -20.3 13.7 6 6 A M H X S+ 0 0 105 -4,-0.6 4,-1.8 -3,-0.2 -1,-0.3 0.916 111.1 50.3 -62.3 -43.9 -28.8 -22.8 13.7 7 7 A N H X S+ 0 0 15 -4,-2.2 4,-2.5 1,-0.2 3,-0.3 0.949 112.7 46.0 -53.2 -54.0 -29.7 -23.8 10.1 8 8 A F H X S+ 0 0 5 -4,-3.0 4,-2.8 1,-0.2 -2,-0.2 0.857 109.7 54.8 -58.5 -38.1 -29.7 -20.2 9.0 9 9 A K H X S+ 0 0 125 -4,-2.7 4,-2.4 -5,-0.3 -1,-0.2 0.812 107.7 49.7 -71.1 -28.9 -26.4 -19.6 10.8 10 10 A Y H X S+ 0 0 42 -4,-1.8 4,-2.4 -3,-0.3 -2,-0.2 0.963 111.0 49.3 -68.2 -52.9 -24.8 -22.5 8.9 11 11 A C H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.899 112.0 49.4 -42.0 -54.6 -26.2 -21.0 5.7 12 12 A H H X S+ 0 0 39 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.958 107.6 53.6 -56.5 -50.1 -24.8 -17.6 6.7 13 13 A K H X S+ 0 0 109 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.879 108.4 50.8 -48.1 -47.6 -21.4 -19.2 7.5 14 14 A I H X S+ 0 0 9 -4,-2.4 4,-2.2 2,-0.2 5,-0.2 0.953 112.0 46.1 -60.5 -46.8 -21.3 -20.7 4.0 15 15 A M H X S+ 0 0 2 -4,-2.2 4,-2.9 1,-0.2 8,-0.4 0.884 114.5 46.3 -65.6 -43.4 -22.1 -17.4 2.3 16 16 A K H < S+ 0 0 110 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.855 112.1 54.4 -69.0 -33.5 -19.5 -15.4 4.4 17 17 A K H < S+ 0 0 121 -4,-2.5 3,-0.3 -5,-0.3 -2,-0.2 0.940 121.1 27.3 -57.1 -48.7 -17.0 -18.2 3.7 18 18 A H H < S+ 0 0 90 -4,-2.2 2,-0.2 1,-0.2 -2,-0.2 0.738 127.8 34.7-102.2 -21.5 -17.4 -18.0 -0.1 19 19 A S X + 0 0 7 -4,-2.9 4,-2.2 -5,-0.2 5,-0.3 -0.570 50.4 173.5-138.8 83.4 -18.5 -14.4 -0.8 20 20 A K H > S+ 0 0 115 -3,-0.3 4,-1.5 1,-0.2 -1,-0.1 0.745 85.5 54.3 -54.3 -26.8 -17.0 -11.8 1.5 21 21 A S H > S+ 0 0 18 2,-0.2 4,-2.3 3,-0.1 -1,-0.2 0.938 109.7 40.5 -76.8 -48.1 -18.6 -9.2 -0.8 22 22 A F H > S+ 0 0 32 -3,-0.3 4,-3.8 2,-0.2 5,-0.4 0.948 116.1 50.8 -74.9 -41.6 -22.2 -10.3 -0.8 23 23 A S H X S+ 0 0 3 -4,-2.2 4,-2.6 -8,-0.4 5,-0.2 0.968 108.5 53.3 -49.5 -57.4 -22.1 -11.1 2.9 24 24 A Y H < S+ 0 0 55 -4,-1.5 -2,-0.2 -5,-0.3 -1,-0.2 0.928 120.2 33.4 -44.6 -52.8 -20.7 -7.6 3.5 25 25 A A H >< S+ 0 0 0 -4,-2.3 3,-2.1 1,-0.2 -2,-0.2 0.984 120.7 44.1 -69.4 -59.1 -23.6 -6.1 1.6 26 26 A F H >< S+ 0 0 19 -4,-3.8 3,-1.6 1,-0.3 -3,-0.2 0.683 97.2 72.5 -76.2 -15.4 -26.5 -8.4 2.3 27 27 A D T 3< S+ 0 0 38 -4,-2.6 -1,-0.3 -5,-0.4 -2,-0.1 0.649 86.5 71.4 -66.3 -9.6 -25.9 -8.7 6.0 28 28 A L T < S+ 0 0 74 -3,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.421 80.7 101.2 -89.5 7.2 -27.1 -5.1 6.1 29 29 A L S < S- 0 0 3 -3,-1.6 204,-0.1 1,-0.2 5,-0.0 -0.399 88.4 -81.5 -83.3 159.8 -30.7 -6.2 5.4 30 30 A P > - 0 0 49 0, 0.0 4,-2.3 0, 0.0 5,-0.2 -0.200 51.6-105.0 -43.4 151.0 -33.6 -6.6 7.9 31 31 A E H > S+ 0 0 98 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.870 118.2 52.4 -55.5 -43.5 -33.4 -9.9 9.7 32 32 A D H > S+ 0 0 130 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.894 114.5 40.5 -63.2 -43.6 -36.2 -11.5 7.7 33 33 A Q H > S+ 0 0 34 2,-0.2 4,-2.1 -3,-0.2 -1,-0.2 0.838 113.2 52.7 -77.1 -34.4 -34.7 -10.7 4.3 34 34 A R H X S+ 0 0 68 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.836 107.9 51.5 -75.7 -30.1 -31.1 -11.4 5.2 35 35 A K H X S+ 0 0 40 -4,-1.9 4,-2.3 -5,-0.2 -1,-0.2 0.946 109.2 50.6 -65.2 -50.3 -32.0 -14.9 6.5 36 36 A A H X S+ 0 0 7 -4,-1.5 4,-2.1 1,-0.2 -2,-0.2 0.928 109.8 50.4 -53.5 -47.7 -33.9 -15.7 3.3 37 37 A V H X S+ 0 0 3 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.880 107.6 54.2 -60.3 -38.0 -30.9 -14.6 1.2 38 38 A W H X S+ 0 0 17 -4,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.948 108.8 48.5 -57.3 -52.9 -28.6 -16.8 3.3 39 39 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.886 114.8 44.4 -55.8 -44.4 -30.7 -19.9 2.6 40 40 A I H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.960 113.0 49.6 -72.0 -46.1 -30.9 -19.2 -1.1 41 41 A Y H X S+ 0 0 38 -4,-2.9 4,-3.9 2,-0.2 5,-0.2 0.926 111.9 50.4 -52.4 -49.2 -27.2 -18.4 -1.5 42 42 A A H X S+ 0 0 0 -4,-2.7 4,-3.1 -5,-0.2 5,-0.2 0.956 108.9 49.3 -60.4 -53.1 -26.3 -21.6 0.4 43 43 A V H X S+ 0 0 0 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.922 116.6 44.1 -47.3 -49.4 -28.5 -23.8 -1.7 44 44 A C H >X S+ 0 0 12 -4,-2.6 4,-2.8 1,-0.2 3,-0.5 0.957 112.2 50.4 -67.5 -49.3 -26.9 -22.3 -4.8 45 45 A R H 3X S+ 0 0 46 -4,-3.9 4,-2.1 1,-0.2 5,-0.2 0.899 109.3 54.6 -46.8 -43.3 -23.4 -22.4 -3.4 46 46 A K H 3X S+ 0 0 45 -4,-3.1 4,-0.8 -5,-0.2 -1,-0.2 0.837 110.4 44.6 -67.1 -33.9 -24.1 -26.1 -2.6 47 47 A I H << S+ 0 0 0 -4,-1.5 4,-0.3 -3,-0.5 -1,-0.2 0.919 109.9 54.3 -76.1 -42.2 -25.1 -26.8 -6.2 48 48 A D H < S+ 0 0 66 -4,-2.8 3,-0.4 1,-0.2 -2,-0.2 0.874 120.3 32.3 -59.1 -40.6 -22.2 -24.9 -7.8 49 49 A D H < S+ 0 0 87 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.657 88.8 106.1 -89.4 -12.6 -19.7 -26.9 -5.7 50 50 A S < 0 0 13 -4,-0.8 5,-0.3 -5,-0.2 6,-0.3 0.567 360.0 360.0 -49.3 -16.0 -21.8 -30.1 -5.7 51 51 A I 0 0 123 -3,-0.4 -1,-0.2 -4,-0.3 -2,-0.1 0.934 360.0 360.0 -94.1 360.0 -19.5 -31.7 -8.2 52 ! 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 53 57 A I > 0 0 108 0, 0.0 4,-1.1 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0 -3.8 -22.6 -36.1 -9.1 54 58 A Q H > + 0 0 136 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.847 360.0 58.0 -71.2 -31.1 -24.9 -38.2 -6.8 55 59 A F H > S+ 0 0 61 -5,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.885 99.6 56.9 -63.5 -41.0 -25.1 -35.1 -4.5 56 60 A L H > S+ 0 0 0 -6,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.878 106.0 47.7 -67.1 -40.8 -26.6 -32.9 -7.2 57 61 A N H X S+ 0 0 48 -4,-1.1 4,-2.2 2,-0.2 -1,-0.2 0.887 110.6 54.5 -62.9 -38.2 -29.6 -35.2 -8.0 58 62 A Q H X S+ 0 0 38 -4,-1.5 4,-2.7 2,-0.2 19,-0.3 0.947 108.2 48.0 -59.0 -47.7 -30.1 -35.4 -4.2 59 63 A I H X S+ 0 0 2 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.880 111.4 50.6 -61.9 -38.9 -30.3 -31.6 -4.1 60 64 A K H X S+ 0 0 53 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.873 110.6 49.8 -65.4 -35.8 -32.7 -31.5 -7.0 61 65 A E H X S+ 0 0 86 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.934 108.7 50.9 -72.9 -42.7 -34.9 -34.1 -5.3 62 66 A D H X S+ 0 0 4 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.886 111.0 50.1 -57.5 -40.0 -35.0 -32.2 -2.0 63 67 A I H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.843 108.8 50.9 -71.6 -32.9 -36.0 -29.0 -3.9 64 68 A Q H X S+ 0 0 76 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.915 109.0 52.2 -70.4 -45.7 -38.8 -30.9 -5.8 65 69 A S H X S+ 0 0 44 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.974 110.0 48.1 -40.8 -66.7 -40.1 -32.2 -2.4 66 70 A I H < S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.823 113.4 48.3 -49.7 -39.4 -40.1 -28.6 -1.0 67 71 A E H < S+ 0 0 89 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.912 116.2 41.0 -73.7 -43.9 -41.9 -27.4 -4.1 68 72 A K H < S+ 0 0 151 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.968 133.9 17.0 -64.3 -57.8 -44.6 -30.1 -4.2 69 73 A Y >< + 0 0 139 -4,-2.9 3,-1.3 -5,-0.2 -1,-0.2 -0.712 66.1 169.5-124.9 78.3 -45.3 -30.2 -0.5 70 74 A P T 3 S+ 0 0 36 0, 0.0 -1,-0.1 0, 0.0 21,-0.1 0.768 79.2 49.0 -57.2 -33.4 -44.0 -27.1 1.2 71 75 A Y T 3 S+ 0 0 156 2,-0.1 2,-0.3 20,-0.0 -5,-0.1 -0.098 92.8 92.0-108.8 32.3 -45.7 -27.9 4.5 72 76 A E S < S- 0 0 117 -3,-1.3 2,-0.4 -7,-0.1 -3,-0.1 -0.891 80.3-108.3-113.8 155.4 -44.7 -31.5 5.0 73 77 A Y - 0 0 137 -2,-0.3 2,-0.4 2,-0.0 -2,-0.1 -0.693 39.1-165.3 -77.3 132.4 -41.7 -32.9 6.8 74 78 A H - 0 0 22 -2,-0.4 2,-1.2 2,-0.0 -12,-0.0 -0.950 25.5-134.9-119.8 144.7 -39.1 -34.3 4.5 75 79 A H - 0 0 161 -2,-0.4 -2,-0.0 2,-0.0 5,-0.0 -0.753 37.5-142.1 -93.2 86.8 -36.1 -36.5 5.1 76 80 A F - 0 0 22 -2,-1.2 4,-0.2 1,-0.1 -17,-0.1 -0.244 14.3-158.5 -62.7 133.2 -33.7 -34.5 3.0 77 81 A Q S S+ 0 0 97 -19,-0.3 -1,-0.1 2,-0.1 -18,-0.1 0.720 80.1 36.3 -80.5 -23.3 -31.2 -36.6 1.0 78 82 A S S S- 0 0 24 -20,-0.3 2,-0.7 1,-0.2 -22,-0.1 0.728 126.1 -17.3 -99.2-110.0 -28.6 -33.8 0.6 79 83 A D >> - 0 0 18 1,-0.1 4,-1.9 -36,-0.0 3,-0.7 -0.905 55.7-168.0-104.4 108.5 -27.8 -31.1 3.2 80 84 A R H 3> S+ 0 0 102 -2,-0.7 4,-2.2 1,-0.3 5,-0.3 0.850 81.7 62.3 -66.2 -35.0 -30.6 -31.1 5.7 81 85 A R H 3> S+ 0 0 96 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.854 111.2 37.9 -57.7 -40.6 -29.5 -27.8 7.4 82 86 A I H <> S+ 0 0 2 -3,-0.7 4,-3.2 2,-0.2 5,-0.2 0.875 112.0 55.3 -79.3 -42.6 -30.0 -25.8 4.2 83 87 A M H X S+ 0 0 4 -4,-1.9 4,-3.1 2,-0.2 -2,-0.2 0.882 109.4 48.9 -65.3 -32.4 -33.1 -27.6 2.9 84 88 A M H X S+ 0 0 23 -4,-2.2 4,-3.1 2,-0.2 -1,-0.2 0.953 111.6 49.1 -67.2 -46.3 -34.9 -26.8 6.2 85 89 A A H X S+ 0 0 0 -4,-1.3 4,-1.8 -5,-0.3 -2,-0.2 0.910 116.4 43.0 -59.0 -42.7 -33.7 -23.1 6.0 86 90 A L H X S+ 0 0 0 -4,-3.2 4,-3.2 2,-0.2 -1,-0.2 0.908 111.6 52.9 -68.9 -46.8 -35.0 -23.0 2.4 87 91 A Q H X S+ 0 0 7 -4,-3.1 4,-1.4 -5,-0.2 -2,-0.2 0.928 108.5 52.7 -54.4 -40.9 -38.2 -24.8 3.2 88 92 A H H X S+ 0 0 64 -4,-3.1 4,-0.6 1,-0.2 -1,-0.2 0.896 110.7 46.2 -61.4 -46.7 -38.7 -22.3 6.0 89 93 A V H >X S+ 0 0 8 -4,-1.8 3,-2.3 1,-0.2 4,-2.2 0.969 108.2 56.5 -54.1 -51.6 -38.3 -19.4 3.4 90 94 A A H 3< S+ 0 0 17 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.727 99.5 60.7 -62.0 -24.9 -40.6 -21.1 0.9 91 95 A Q H 3< S+ 0 0 55 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.794 119.0 26.1 -70.1 -25.7 -43.4 -21.2 3.5 92 96 A H H << S+ 0 0 134 -3,-2.3 2,-0.3 -4,-0.6 -2,-0.2 0.615 123.9 41.0-111.8 -21.6 -43.4 -17.4 3.8 93 97 A K S < S- 0 0 97 -4,-2.2 2,-0.7 -5,-0.1 47,-0.1 -0.816 83.1-100.0-131.9 166.9 -42.1 -16.2 0.4 94 98 A N - 0 0 116 -2,-0.3 2,-0.5 -3,-0.0 46,-0.1 -0.809 34.0-161.9 -98.9 115.7 -42.4 -17.1 -3.3 95 99 A I - 0 0 16 -2,-0.7 2,-2.3 -5,-0.2 3,-0.2 -0.834 19.3-137.3-103.8 123.1 -39.5 -19.2 -4.7 96 100 A A >> + 0 0 24 -2,-0.5 3,-1.6 40,-0.2 4,-1.0 -0.451 28.2 178.5 -73.7 77.4 -38.9 -19.4 -8.4 97 101 A F H >> S+ 0 0 29 -2,-2.3 4,-1.7 1,-0.3 3,-0.6 0.818 73.6 63.7 -53.4 -37.4 -38.3 -23.1 -8.4 98 102 A Q H 3> S+ 0 0 114 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.893 97.3 57.2 -54.9 -37.9 -37.8 -23.2 -12.1 99 103 A S H <> S+ 0 0 8 -3,-1.6 4,-2.3 1,-0.3 -1,-0.2 0.847 104.0 51.9 -66.2 -35.0 -34.7 -21.0 -11.7 100 104 A F H < S+ 0 0 13 -4,-1.8 3,-1.1 -3,-0.3 4,-0.4 0.893 105.4 53.5 -83.5 -38.1 -24.3 -27.3 -13.7 108 112 A Y H >< S+ 0 0 49 -4,-2.3 3,-3.5 1,-0.2 4,-0.4 0.992 104.5 56.3 -39.9 -69.2 -24.8 -30.8 -15.2 109 113 A K T 3< S+ 0 0 129 -4,-2.0 3,-0.4 1,-0.3 -1,-0.2 0.557 95.9 68.2 -53.2 -10.6 -23.8 -29.4 -18.6 110 114 A D T X S+ 0 0 35 -3,-1.1 3,-1.8 -4,-0.2 -1,-0.3 0.677 79.0 74.2 -87.2 -18.3 -20.5 -28.3 -17.1 111 115 A Q T < S+ 0 0 95 -3,-3.5 -1,-0.2 -4,-0.4 -2,-0.2 0.784 110.6 33.6 -61.6 -29.0 -19.2 -31.9 -16.5 112 116 A H T 3 S+ 0 0 129 -4,-0.4 -1,-0.3 -3,-0.4 -2,-0.2 -0.230 89.3 173.2-116.8 44.5 -18.7 -31.8 -20.2 113 117 A F < - 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0 0 64 -5,-2.3 2,-0.4 -8,-0.1 -1,-0.2 -0.988 36.5-179.3-128.5 132.9 -11.5 -23.7 -18.3 178 182 A I - 0 0 34 -2,-0.4 -62,-0.4 1,-0.1 -9,-0.0 -0.995 3.7-176.0-126.8 131.6 -11.7 -20.7 -20.6 179 183 A Y + 0 0 21 -2,-0.4 -63,-0.1 -14,-0.1 -1,-0.1 0.747 55.2 99.9-103.9 -24.1 -14.9 -18.7 -20.6 180 184 A F S S- 0 0 3 -15,-0.1 -64,-0.2 1,-0.1 2,-0.2 -0.287 84.0-106.1 -52.0 141.2 -14.0 -16.2 -23.3 181 185 A S > - 0 0 0 1,-0.1 4,-2.9 -66,-0.1 3,-0.3 -0.559 12.5-124.3 -85.9 146.1 -15.7 -17.3 -26.5 182 186 A K H > S+ 0 0 101 -66,-2.8 4,-2.5 1,-0.2 5,-0.2 0.861 111.5 51.8 -51.2 -41.4 -13.9 -19.0 -29.5 183 187 A Q H > S+ 0 0 116 -66,-2.1 4,-2.4 -67,-0.2 -1,-0.2 0.910 113.2 43.0 -67.8 -38.0 -15.3 -16.3 -31.9 184 188 A R H > S+ 0 0 53 -3,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.861 112.7 52.8 -79.1 -35.5 -14.1 -13.4 -29.7 185 189 A L H X>S+ 0 0 16 -4,-2.9 5,-1.8 2,-0.2 4,-1.0 0.968 113.6 43.4 -58.1 -53.1 -10.7 -15.0 -29.0 186 190 A K H ><5S+ 0 0 178 -4,-2.5 3,-0.7 1,-0.2 -2,-0.2 0.926 112.9 51.4 -61.7 -48.7 -10.1 -15.5 -32.7 187 191 A Q H 3<5S+ 0 0 112 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.862 117.9 39.1 -54.1 -40.2 -11.3 -12.1 -33.7 188 192 A Y H 3<5S- 0 0 56 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.502 110.5-124.6 -93.2 -2.9 -9.1 -10.5 -31.1 189 193 A E T <<5 + 0 0 144 -4,-1.0 2,-0.4 -3,-0.7 -3,-0.2 0.971 53.8 154.8 61.9 57.5 -6.2 -12.9 -31.8 190 194 A V < - 0 0 17 -5,-1.8 2,-0.6 13,-0.1 -1,-0.2 -0.964 33.1-169.0-124.3 128.0 -5.8 -14.2 -28.2 191 195 A D > - 0 0 93 -2,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.984 8.5-163.3-111.4 110.4 -4.3 -17.5 -27.0 192 196 A I H > S+ 0 0 4 -2,-0.6 4,-2.2 1,-0.2 5,-0.2 0.896 90.4 56.6 -67.3 -34.9 -5.1 -17.7 -23.3 193 197 A A H > S+ 0 0 39 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.877 109.6 47.5 -54.5 -42.5 -2.5 -20.5 -22.9 194 198 A E H >> S+ 0 0 74 2,-0.2 4,-2.7 1,-0.2 3,-0.8 0.966 110.0 48.9 -69.1 -52.1 0.1 -18.1 -24.3 195 199 A V H 3X S+ 0 0 1 -4,-2.3 4,-1.9 1,-0.3 -2,-0.2 0.875 106.4 59.2 -55.8 -37.7 -0.8 -15.1 -22.2 196 200 A Y H 3< S+ 0 0 46 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.865 114.0 36.9 -61.3 -36.6 -0.7 -17.2 -19.1 197 201 A Q H << S+ 0 0 147 -4,-1.1 -2,-0.2 -3,-0.8 -1,-0.2 0.899 128.2 30.8 -77.8 -44.1 2.9 -18.1 -19.9 198 202 A N H < S- 0 0 108 -4,-2.7 -2,-0.2 1,-0.4 -3,-0.2 0.326 106.2-112.9-110.2 6.3 4.2 -14.8 -21.2 199 203 A G < - 0 0 36 -4,-1.9 -1,-0.4 -5,-0.2 -2,-0.1 -0.361 52.2 -39.4 87.6-174.0 2.2 -12.2 -19.4 200 204 A V - 0 0 54 55,-0.2 2,-0.3 -2,-0.1 57,-0.0 -0.349 53.4-178.8 -86.7 163.8 -0.4 -9.8 -20.9 201 205 A N > - 0 0 57 -2,-0.1 4,-2.1 1,-0.0 5,-0.2 -0.865 44.9 -82.8-146.3-171.7 -0.3 -7.9 -24.2 202 206 A N H > S+ 0 0 124 -2,-0.3 4,-1.8 1,-0.2 5,-0.1 0.852 122.2 52.0 -68.8 -34.0 -2.3 -5.4 -26.2 203 207 A H H > S+ 0 0 83 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.925 110.9 46.9 -72.1 -42.5 -4.7 -8.0 -27.7 204 208 A Y H > S+ 0 0 1 2,-0.2 4,-3.2 1,-0.2 3,-0.4 0.984 109.9 52.6 -57.2 -59.9 -5.6 -9.5 -24.4 205 209 A I H X S+ 0 0 45 -4,-2.1 4,-3.0 1,-0.3 -2,-0.2 0.889 110.3 49.9 -45.7 -45.0 -6.3 -6.1 -22.7 206 210 A D H X S+ 0 0 83 -4,-1.8 4,-0.9 2,-0.2 -1,-0.3 0.881 112.6 44.6 -64.3 -46.0 -8.6 -5.2 -25.6 207 211 A L H >X S+ 0 0 0 -4,-2.0 4,-1.7 -3,-0.4 3,-0.6 0.941 116.6 46.7 -60.8 -50.6 -10.6 -8.4 -25.4 208 212 A W H 3X S+ 0 0 0 -4,-3.2 4,-2.4 1,-0.2 -2,-0.2 0.894 113.2 49.7 -57.3 -39.9 -10.8 -8.2 -21.6 209 213 A E H 3X S+ 0 0 49 -4,-3.0 4,-1.3 -5,-0.4 -1,-0.2 0.678 104.5 59.7 -74.2 -19.0 -11.7 -4.5 -21.9 210 214 A Y H X S+ 0 0 33 -4,-3.3 4,-2.5 1,-0.2 3,-0.8 0.951 109.2 47.8 -59.2 -51.7 -24.4 -2.2 -14.2 220 224 A R H 3X S+ 0 0 128 -4,-2.6 4,-2.0 1,-0.3 -1,-0.2 0.876 108.0 56.6 -55.2 -40.4 -25.3 1.3 -15.2 221 225 A D H 3< S+ 0 0 52 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.797 110.3 44.8 -65.1 -28.6 -28.5 -0.0 -16.8 222 226 A V H X< S+ 0 0 0 -4,-1.4 3,-1.9 -3,-0.8 -2,-0.2 0.883 107.4 56.6 -83.2 -40.5 -29.5 -1.6 -13.4 223 227 A M H >< S+ 0 0 30 -4,-2.5 3,-1.6 1,-0.3 4,-0.2 0.909 103.5 55.5 -54.9 -41.7 -28.6 1.4 -11.3 224 228 A D T 3< S+ 0 0 141 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.491 116.2 38.0 -76.4 1.9 -31.0 3.5 -13.4 225 229 A Q T X S+ 0 0 69 -3,-1.9 3,-2.1 -5,-0.1 -1,-0.3 0.158 75.5 120.2-130.5 15.4 -33.7 1.0 -12.5 226 230 A I G X + 0 0 8 -3,-1.6 3,-2.0 1,-0.3 -2,-0.1 0.719 58.8 81.2 -53.3 -22.3 -32.8 0.2 -8.9 227 231 A K G 3 + 0 0 163 1,-0.3 -1,-0.3 -4,-0.2 7,-0.1 0.717 70.0 77.9 -62.9 -21.1 -36.2 1.5 -7.9 228 232 A V G < S+ 0 0 39 -3,-2.1 -84,-0.3 -80,-0.1 -1,-0.3 0.720 86.0 77.9 -63.3 -17.8 -37.9 -1.8 -8.8 229 233 A F S < S- 0 0 7 -3,-2.0 -87,-0.3 -4,-0.2 5,-0.1 -0.640 98.5 -89.7 -93.2 150.3 -36.5 -3.1 -5.5 230 234 A S >> - 0 0 6 -89,-2.0 4,-1.5 -2,-0.3 3,-0.6 -0.085 42.3-107.0 -54.9 160.9 -37.9 -2.4 -2.0 231 235 A I T 34 S+ 0 0 101 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 0.805 117.1 49.5 -72.1 -32.1 -36.6 0.7 -0.3 232 236 A E T 3> S+ 0 0 78 1,-0.2 4,-0.5 2,-0.1 -1,-0.3 0.814 113.6 48.7 -70.3 -28.3 -34.5 -1.1 2.4 233 237 A A H <> S+ 0 0 0 -3,-0.6 4,-2.8 -92,-0.2 5,-0.3 0.736 90.6 79.6 -87.0 -23.7 -32.9 -3.3 -0.3 234 238 A Q H X S+ 0 0 15 -4,-1.5 4,-3.5 1,-0.2 3,-0.3 0.943 97.6 39.1 -53.5 -64.3 -31.9 -0.6 -2.9 235 239 A P H > S+ 0 0 22 0, 0.0 4,-2.9 0, 0.0 -1,-0.2 0.825 115.4 55.8 -56.9 -33.6 -28.7 0.8 -1.2 236 240 A I H X S+ 0 0 18 -4,-0.5 4,-2.8 2,-0.2 -2,-0.2 0.934 112.6 40.9 -60.0 -45.3 -27.8 -2.8 -0.3 237 241 A I H X S+ 0 0 2 -4,-2.8 4,-2.3 -3,-0.3 5,-0.2 0.898 113.7 53.1 -76.7 -36.6 -28.1 -3.9 -3.9 238 242 A E H X S+ 0 0 18 -4,-3.5 4,-3.3 -5,-0.3 5,-0.2 0.968 112.0 47.4 -54.0 -50.1 -26.4 -0.7 -5.0 239 243 A L H X S+ 0 0 1 -4,-2.9 4,-3.1 1,-0.2 5,-0.3 0.939 109.9 50.2 -58.0 -56.7 -23.6 -1.5 -2.6 240 244 A A H X S+ 0 0 2 -4,-2.8 4,-1.3 1,-0.2 -1,-0.2 0.891 116.6 43.0 -49.0 -44.5 -23.2 -5.2 -3.7 241 245 A A H X S+ 0 0 2 -4,-2.3 4,-2.5 2,-0.2 5,-0.3 0.958 113.3 50.1 -70.3 -47.4 -23.0 -4.0 -7.3 242 246 A R H X S+ 0 0 61 -4,-3.3 4,-1.6 1,-0.3 -2,-0.2 0.875 110.0 50.9 -62.1 -38.5 -20.7 -1.1 -6.7 243 247 A I H X S+ 0 0 0 -4,-3.1 4,-0.6 -5,-0.2 -1,-0.3 0.897 111.8 49.0 -60.8 -37.3 -18.3 -3.3 -4.7 244 248 A Y H < S+ 0 0 12 -4,-1.3 3,-0.4 -5,-0.3 -2,-0.2 0.842 108.2 50.1 -80.9 -34.5 -18.3 -5.8 -7.6 245 249 A I H >X S+ 0 0 14 -4,-2.5 3,-2.4 1,-0.2 4,-0.8 0.824 101.4 65.3 -62.4 -37.9 -17.6 -3.3 -10.3 246 250 A E H 3X S+ 0 0 25 -4,-1.6 4,-1.8 -5,-0.3 -1,-0.2 0.813 87.6 70.5 -53.6 -28.5 -14.8 -2.1 -8.1 247 251 A I H 3X S+ 0 0 4 -4,-0.6 4,-1.9 -3,-0.4 -1,-0.3 0.755 91.6 59.4 -58.6 -24.5 -13.4 -5.5 -8.8 248 252 A L H <> S+ 0 0 0 -3,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.934 103.6 46.6 -77.1 -41.9 -12.8 -4.3 -12.3 249 253 A D H X S+ 0 0 62 -4,-0.8 4,-2.2 1,-0.2 -2,-0.2 0.822 109.2 58.5 -67.0 -30.7 -10.5 -1.4 -11.4 250 254 A E H X S+ 0 0 28 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.957 104.8 48.3 -60.1 -50.3 -8.7 -3.9 -9.1 251 255 A V H <>S+ 0 0 6 -4,-1.9 5,-2.6 1,-0.2 6,-0.4 0.894 110.4 53.4 -59.3 -37.3 -7.9 -6.1 -12.0 252 256 A R H ><5S+ 0 0 51 -4,-1.9 3,-1.7 1,-0.2 -1,-0.2 0.927 107.9 48.6 -63.5 -44.0 -6.6 -3.1 -14.0 253 257 A Q H 3<5S+ 0 0 129 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.741 107.0 56.3 -69.5 -25.3 -4.2 -2.0 -11.2 254 258 A A T ><5S- 0 0 26 -4,-1.6 3,-1.1 -5,-0.2 -1,-0.3 0.231 120.6-114.3 -83.0 12.3 -2.9 -5.6 -11.0 255 259 A N T < 5 - 0 0 117 -3,-1.7 -3,-0.2 1,-0.2 -55,-0.2 0.917 61.4 -66.1 47.5 51.8 -2.2 -5.2 -14.7 256 260 A Y T 3 > - 0 0 97 -2,-0.7 4,-1.9 1,-0.1 3,-1.0 -0.102 20.9-110.6 -56.9 150.9 -10.1 -4.8 0.8 266 270 A K H 3> S+ 0 0 149 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.816 116.7 61.4 -54.1 -33.0 -12.7 -4.4 3.5 267 271 A R H 3> S+ 0 0 158 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.889 104.7 47.0 -62.8 -40.3 -11.8 -0.8 4.0 268 272 A K H <> S+ 0 0 64 -3,-1.0 4,-2.5 2,-0.2 5,-0.2 0.937 109.4 54.0 -65.1 -48.4 -12.8 0.0 0.4 269 273 A K H X S+ 0 0 18 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.937 111.3 46.5 -45.8 -49.9 -16.0 -1.9 0.9 270 274 A A H X S+ 0 0 33 -4,-2.6 4,-1.5 1,-0.2 -2,-0.2 0.900 108.6 55.2 -65.3 -39.3 -16.6 0.4 3.9 271 275 A K H X S+ 0 0 113 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.891 110.3 45.9 -55.9 -43.1 -15.7 3.5 1.9 272 276 A L H X S+ 0 0 6 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.865 105.0 58.2 -76.2 -38.3 -18.3 2.7 -0.7 273 277 A F H X S+ 0 0 70 -4,-2.2 4,-2.8 -5,-0.2 -1,-0.2 0.860 108.9 50.3 -53.9 -33.8 -21.0 1.9 1.8 274 278 A H H X S+ 0 0 134 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.931 109.4 47.6 -71.8 -47.5 -20.4 5.4 3.0 275 279 A E H < S+ 0 0 91 -4,-1.8 4,-0.4 2,-0.2 -2,-0.2 0.896 121.4 37.4 -59.0 -43.6 -20.6 7.0 -0.5 276 280 A I H >< S+ 0 0 7 -4,-2.8 3,-1.2 1,-0.2 -2,-0.2 0.930 117.4 49.0 -76.7 -51.0 -23.8 5.1 -1.3 277 281 A N H >< S+ 0 0 81 -4,-2.8 3,-1.6 -5,-0.3 -2,-0.2 0.806 102.3 66.6 -51.3 -33.4 -25.3 5.3 2.2 278 282 A S T 3< S+ 0 0 85 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.708 100.9 46.6 -72.9 -22.7 -24.5 9.1 2.2 279 283 A K T < 0 0 141 -3,-1.2 -1,-0.3 -4,-0.4 -2,-0.2 0.024 360.0 360.0-108.3 28.4 -27.1 9.8 -0.5 280 284 A Y < 0 0 113 -3,-1.6 -4,-0.0 -45,-0.0 0, 0.0 -0.994 360.0 360.0-123.7 360.0 -29.9 7.8 1.0