==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 21-MAR-12 4EA2 . COMPND 2 MOLECULE: DEHYDROSQUALENE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR F.-Y.LIN,K.LI,Y.-L.LIU,E.OLDFIELD . 281 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13967.0 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 . 30 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 167 59.4 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 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 0 157 0, 0.0 5,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 111.2 -31.0 -19.8 19.6 2 2 A T > - 0 0 88 1,-0.1 4,-1.0 4,-0.0 0, 0.0 -0.032 360.0-101.5 -64.6 178.7 -33.8 -21.9 18.1 3 3 A M H > S+ 0 0 145 1,-0.2 4,-1.9 2,-0.2 3,-0.4 0.916 121.9 55.0 -76.2 -41.6 -32.9 -24.8 15.8 4 4 A M H > S+ 0 0 41 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.823 101.8 60.2 -55.6 -38.0 -33.8 -22.9 12.6 5 5 A D H > S+ 0 0 47 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.913 104.4 48.3 -55.3 -46.5 -31.5 -20.1 13.7 6 6 A M H X S+ 0 0 92 -4,-1.0 4,-2.3 -3,-0.4 -2,-0.2 0.866 109.3 54.5 -62.8 -38.5 -28.6 -22.6 13.7 7 7 A N H X S+ 0 0 13 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.965 113.0 41.6 -57.6 -45.7 -29.8 -23.7 10.2 8 8 A F H X S+ 0 0 5 -4,-2.7 4,-3.1 1,-0.2 -2,-0.2 0.907 111.0 55.9 -71.9 -36.8 -29.6 -20.1 9.0 9 9 A K H X S+ 0 0 125 -4,-3.1 4,-2.3 2,-0.2 -1,-0.2 0.893 107.7 50.2 -66.1 -32.5 -26.3 -19.4 10.8 10 10 A Y H X S+ 0 0 32 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.986 109.1 50.3 -66.3 -53.7 -24.9 -22.3 8.9 11 11 A C H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.902 109.5 53.0 -40.8 -48.7 -26.2 -20.9 5.7 12 12 A H H X S+ 0 0 33 -4,-3.1 4,-2.9 1,-0.2 5,-0.3 0.920 105.6 52.8 -58.1 -47.6 -24.6 -17.6 6.7 13 13 A K H X S+ 0 0 98 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.905 108.3 51.5 -54.2 -43.3 -21.1 -19.2 7.3 14 14 A I H X S+ 0 0 23 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.936 111.8 46.0 -63.7 -40.4 -21.3 -20.7 3.8 15 15 A M H X S+ 0 0 1 -4,-2.0 4,-3.4 -5,-0.2 8,-0.2 0.967 114.8 45.3 -71.5 -48.3 -22.0 -17.4 2.2 16 16 A K H < S+ 0 0 76 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.861 112.3 52.9 -58.4 -47.1 -19.4 -15.4 4.1 17 17 A K H < S+ 0 0 141 -4,-2.7 3,-0.3 -5,-0.3 -1,-0.2 0.948 118.0 36.3 -51.8 -51.0 -16.8 -18.2 3.5 18 18 A H H < S+ 0 0 78 -4,-2.4 2,-0.4 1,-0.2 -2,-0.2 0.885 129.9 21.5 -74.4 -42.6 -17.5 -18.0 -0.3 19 19 A S X - 0 0 7 -4,-3.4 4,-2.2 -5,-0.2 5,-0.3 -0.778 48.5-179.7-142.0 93.4 -18.1 -14.3 -0.8 20 20 A K H > S+ 0 0 123 -2,-0.4 4,-2.3 -3,-0.3 -1,-0.1 0.868 88.6 54.2 -56.7 -36.9 -16.9 -11.6 1.5 21 21 A S H > S+ 0 0 15 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.952 110.4 40.6 -64.5 -52.1 -18.4 -9.0 -0.8 22 22 A F H > S+ 0 0 26 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.827 116.7 51.3 -71.2 -34.5 -22.0 -10.3 -1.0 23 23 A S H X S+ 0 0 3 -4,-2.2 4,-2.2 -8,-0.2 -1,-0.2 0.931 107.3 53.0 -60.3 -50.1 -21.9 -11.1 2.7 24 24 A Y H < S+ 0 0 53 -4,-2.3 4,-0.3 -5,-0.3 -2,-0.2 0.964 120.0 34.3 -53.9 -44.4 -20.7 -7.6 3.5 25 25 A A H >< S+ 0 0 0 -4,-2.5 3,-1.9 1,-0.2 -2,-0.2 0.974 119.5 45.3 -74.6 -56.2 -23.7 -6.1 1.5 26 26 A F H >< S+ 0 0 15 -4,-2.9 3,-1.8 1,-0.3 -3,-0.2 0.765 99.4 68.2 -74.5 -21.3 -26.5 -8.5 2.2 27 27 A D T 3< S+ 0 0 32 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.2 0.693 90.1 68.5 -63.5 -15.3 -25.9 -8.9 5.9 28 28 A L T < S+ 0 0 76 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.601 80.0 102.5 -78.8 -9.0 -27.1 -5.2 6.0 29 29 A L S < S- 0 0 6 -3,-1.8 206,-0.0 -4,-0.2 5,-0.0 -0.257 89.7 -83.6 -66.3 159.8 -30.6 -6.3 5.1 30 30 A P >> - 0 0 54 0, 0.0 4,-2.7 0, 0.0 3,-1.0 -0.306 51.4 -99.9 -55.3 152.9 -33.4 -6.5 7.7 31 31 A E H 3> S+ 0 0 97 1,-0.3 4,-1.7 2,-0.2 5,-0.2 0.768 120.2 50.3 -42.5 -50.4 -33.4 -9.9 9.6 32 32 A D H 3> S+ 0 0 135 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.867 116.8 40.8 -62.7 -40.3 -36.2 -11.5 7.6 33 33 A Q H <> S+ 0 0 39 -3,-1.0 4,-2.0 2,-0.2 -2,-0.2 0.904 112.5 50.9 -80.8 -44.5 -34.6 -10.7 4.3 34 34 A R H X S+ 0 0 66 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.871 109.2 52.5 -62.5 -36.1 -31.0 -11.3 5.0 35 35 A K H X S+ 0 0 39 -4,-1.7 4,-1.9 -5,-0.3 -1,-0.2 0.909 108.4 50.7 -68.1 -41.3 -31.8 -14.8 6.4 36 36 A A H X S+ 0 0 9 -4,-1.3 4,-2.2 -5,-0.2 -1,-0.2 0.907 111.3 48.9 -56.9 -43.8 -33.7 -15.7 3.2 37 37 A V H X S+ 0 0 2 -4,-2.0 4,-3.0 2,-0.2 5,-0.2 0.923 107.5 53.8 -64.5 -46.4 -30.7 -14.6 1.2 38 38 A W H X S+ 0 0 15 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.939 111.1 47.6 -50.7 -44.7 -28.3 -16.6 3.3 39 39 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.901 113.1 45.2 -68.8 -44.5 -30.4 -19.7 2.6 40 40 A I H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.939 114.2 51.1 -64.7 -41.5 -30.8 -19.2 -1.2 41 41 A Y H X S+ 0 0 37 -4,-3.0 4,-2.5 2,-0.2 -2,-0.2 0.903 108.8 50.7 -60.3 -40.9 -27.1 -18.4 -1.4 42 42 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.2 5,-0.2 0.935 109.3 49.8 -68.7 -46.8 -26.1 -21.6 0.5 43 43 A V H X S+ 0 0 0 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.900 113.1 46.6 -51.0 -52.7 -28.3 -23.8 -1.7 44 44 A C H X S+ 0 0 14 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.891 111.4 51.9 -64.9 -37.4 -26.7 -22.3 -4.8 45 45 A R H X S+ 0 0 58 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.888 110.1 49.3 -61.5 -41.6 -23.2 -22.7 -3.3 46 46 A K H X S+ 0 0 53 -4,-2.5 4,-0.8 2,-0.2 -1,-0.2 0.806 111.0 48.5 -66.8 -39.9 -23.8 -26.3 -2.6 47 47 A I H >< S+ 0 0 0 -4,-1.9 3,-0.7 -5,-0.2 4,-0.3 0.914 109.5 54.1 -65.3 -42.6 -25.1 -26.9 -6.1 48 48 A D H 3< S+ 0 0 83 -4,-2.6 3,-0.3 1,-0.2 4,-0.3 0.887 118.0 35.8 -56.9 -32.4 -22.0 -25.1 -7.5 49 49 A D H 3< S+ 0 0 71 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.534 85.9 102.4 -99.5 -10.1 -19.7 -27.5 -5.4 50 50 A S S << S+ 0 0 7 -4,-0.8 7,-0.3 -3,-0.7 8,-0.3 0.656 81.1 48.1 -64.0 -24.8 -21.6 -30.7 -5.7 51 51 A I 0 0 35 -4,-0.3 -1,-0.2 -3,-0.3 -2,-0.1 0.951 360.0 360.0 -79.2 -52.1 -19.5 -32.4 -8.3 52 52 A D 0 0 192 -4,-0.3 -2,-0.1 -3,-0.2 -1,-0.1 -0.081 360.0 360.0 115.4 360.0 -16.1 -31.6 -6.7 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 0 123 0, 0.0 3,-0.6 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 179.3 -19.8 -37.4 -9.7 55 57 A I T 3> + 0 0 38 1,-0.2 4,-2.1 2,-0.1 5,-0.2 0.295 360.0 99.1 -77.8 7.7 -23.4 -36.2 -9.9 56 58 A Q H 3> S+ 0 0 104 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.931 85.0 44.7 -66.0 -43.4 -24.9 -38.1 -7.1 57 59 A F H <> S+ 0 0 59 -3,-0.6 4,-2.3 -7,-0.3 -1,-0.2 0.885 112.7 54.9 -66.2 -34.3 -24.9 -35.3 -4.5 58 60 A L H > S+ 0 0 0 -4,-0.4 4,-2.5 -8,-0.3 -1,-0.2 0.893 106.0 49.5 -62.1 -47.2 -26.2 -33.0 -7.2 59 61 A N H X S+ 0 0 26 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.799 110.5 53.4 -61.2 -31.0 -29.1 -35.3 -7.9 60 62 A Q H X S+ 0 0 59 -4,-1.5 4,-2.5 2,-0.2 19,-0.4 0.911 108.1 47.4 -69.7 -48.2 -29.8 -35.4 -4.1 61 63 A I H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.956 112.9 51.5 -53.9 -46.1 -29.8 -31.5 -3.9 62 64 A K H X S+ 0 0 58 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.872 110.0 46.9 -63.4 -41.4 -32.2 -31.5 -6.9 63 65 A E H X S+ 0 0 87 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.899 110.2 54.6 -68.3 -35.4 -34.5 -34.1 -5.3 64 66 A D H X S+ 0 0 3 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.906 109.3 46.5 -59.4 -50.6 -34.5 -32.1 -2.1 65 67 A I H X S+ 0 0 0 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.882 111.0 53.0 -60.5 -41.3 -35.6 -29.0 -3.8 66 68 A Q H X S+ 0 0 83 -4,-2.2 4,-2.4 -5,-0.2 5,-0.2 0.888 106.6 51.6 -62.0 -44.3 -38.3 -30.9 -5.7 67 69 A S H X S+ 0 0 43 -4,-2.5 4,-3.0 1,-0.2 -2,-0.2 0.939 110.9 49.7 -53.8 -49.2 -39.7 -32.3 -2.4 68 70 A I H < S+ 0 0 0 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.847 112.5 47.1 -57.2 -44.2 -39.9 -28.7 -1.1 69 71 A E H < S+ 0 0 88 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.911 119.3 38.2 -64.2 -48.6 -41.6 -27.4 -4.2 70 72 A K H < S+ 0 0 149 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.856 133.7 23.0 -74.1 -31.8 -44.2 -30.2 -4.3 71 73 A Y >< + 0 0 120 -4,-3.0 3,-1.8 -5,-0.2 -1,-0.2 -0.546 65.6 166.2-138.8 64.4 -44.7 -30.4 -0.5 72 74 A P T 3 S+ 0 0 37 0, 0.0 -1,-0.1 0, 0.0 21,-0.1 0.776 79.2 42.0 -59.2 -25.0 -43.7 -27.1 1.1 73 75 A Y T 3 S+ 0 0 159 2,-0.1 2,-0.3 20,-0.0 -5,-0.1 0.197 93.7 93.8-112.0 8.4 -45.4 -28.0 4.4 74 76 A E S < S- 0 0 115 -3,-1.8 2,-0.3 -7,-0.2 -3,-0.1 -0.810 80.5-106.5-100.0 149.8 -44.5 -31.6 5.0 75 77 A Y - 0 0 129 -2,-0.3 2,-0.4 2,-0.0 -2,-0.1 -0.536 41.2-164.4 -66.0 127.2 -41.5 -32.9 7.0 76 78 A H - 0 0 22 -2,-0.3 2,-1.2 -8,-0.0 -12,-0.0 -0.963 25.5-137.4-111.7 147.4 -38.8 -34.2 4.6 77 79 A H - 0 0 159 -2,-0.4 -2,-0.0 2,-0.0 5,-0.0 -0.742 37.0-144.6 -88.6 90.2 -35.8 -36.4 5.3 78 80 A F - 0 0 24 -2,-1.2 4,-0.2 1,-0.1 -17,-0.1 -0.203 12.9-155.8 -62.4 140.2 -33.4 -34.5 3.1 79 81 A Q S S+ 0 0 93 -19,-0.4 -18,-0.1 2,-0.1 -1,-0.1 0.680 79.9 36.9 -83.5 -24.4 -30.8 -36.5 1.2 80 82 A S S S- 0 0 23 -20,-0.3 2,-0.8 1,-0.1 -19,-0.1 0.572 124.8 -15.7-100.1-112.3 -28.3 -33.7 0.8 81 83 A D > - 0 0 16 1,-0.2 4,-2.3 2,-0.0 3,-0.3 -0.829 57.1-166.9-101.6 105.6 -27.5 -30.9 3.3 82 84 A R H > S+ 0 0 106 -2,-0.8 4,-2.3 1,-0.2 5,-0.3 0.823 83.6 54.4 -61.8 -39.2 -30.3 -30.9 5.9 83 85 A R H > S+ 0 0 118 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.933 113.2 44.0 -62.2 -43.5 -29.4 -27.5 7.6 84 86 A I H > S+ 0 0 1 -3,-0.3 4,-2.6 1,-0.2 -2,-0.2 0.944 114.7 46.7 -65.9 -46.4 -29.5 -25.8 4.2 85 87 A M H X S+ 0 0 3 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.793 109.2 54.0 -70.9 -34.9 -32.7 -27.5 2.9 86 88 A M H X S+ 0 0 28 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.920 111.5 47.4 -59.1 -44.4 -34.7 -26.9 6.2 87 89 A A H X S+ 0 0 0 -4,-1.6 4,-2.4 -5,-0.3 -2,-0.2 0.941 112.0 48.5 -66.6 -42.9 -33.8 -23.2 5.9 88 90 A L H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.878 111.0 51.7 -59.7 -43.7 -34.8 -23.1 2.2 89 91 A Q H X S+ 0 0 12 -4,-2.2 4,-0.7 2,-0.2 -1,-0.2 0.873 108.3 50.3 -57.6 -42.1 -38.0 -24.8 3.1 90 92 A H H >< S+ 0 0 63 -4,-2.0 3,-0.6 1,-0.2 4,-0.4 0.903 110.7 50.7 -68.2 -36.9 -38.8 -22.3 5.8 91 93 A V H >X S+ 0 0 8 -4,-2.4 4,-1.9 1,-0.2 3,-1.5 0.902 107.7 52.5 -60.0 -44.5 -38.1 -19.5 3.3 92 94 A A H 3< S+ 0 0 16 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.614 98.6 65.3 -74.6 -12.4 -40.5 -21.1 0.7 93 95 A Q T << S+ 0 0 55 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.2 0.629 116.3 27.2 -80.5 -15.5 -43.2 -21.2 3.3 94 96 A H T <4 S+ 0 0 129 -3,-1.5 2,-0.3 -4,-0.4 -2,-0.2 0.590 123.3 40.9-121.1 -17.1 -43.3 -17.4 3.4 95 97 A K S < S- 0 0 80 -4,-1.9 2,-0.9 -5,-0.1 -1,-0.1 -0.881 82.6-103.5-130.8 163.5 -42.0 -16.3 -0.0 96 98 A N - 0 0 97 -2,-0.3 2,-0.3 -3,-0.1 46,-0.1 -0.764 35.6-160.4 -92.2 103.0 -42.5 -17.4 -3.6 97 99 A I - 0 0 18 -2,-0.9 2,-1.6 -5,-0.2 3,-0.2 -0.639 17.9-134.3 -83.6 134.1 -39.5 -19.2 -4.8 98 100 A A >> - 0 0 26 -2,-0.3 3,-1.1 1,-0.2 4,-1.0 -0.677 27.4-178.6 -87.4 85.5 -38.9 -19.5 -8.5 99 101 A F H 3> S+ 0 0 29 -2,-1.6 4,-1.9 1,-0.3 3,-0.4 0.851 74.3 62.6 -56.1 -37.6 -38.1 -23.2 -8.5 100 102 A Q H 3> S+ 0 0 112 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.848 96.9 61.4 -61.5 -25.8 -37.4 -23.4 -12.2 101 103 A S H <> S+ 0 0 10 -3,-1.1 4,-2.1 1,-0.2 -1,-0.2 0.935 103.8 46.9 -71.0 -37.9 -34.6 -21.0 -11.7 102 104 A F H X S+ 0 0 2 -4,-1.0 4,-2.7 -3,-0.4 -1,-0.2 0.879 111.3 52.2 -64.2 -39.2 -32.8 -23.5 -9.3 103 105 A Y H X S+ 0 0 25 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.860 107.5 52.7 -64.5 -30.6 -33.4 -26.3 -11.9 104 106 A N H X S+ 0 0 41 -4,-1.9 4,-1.8 -5,-0.2 -2,-0.2 0.937 110.3 47.3 -70.6 -45.4 -31.8 -24.0 -14.5 105 107 A L H X S+ 0 0 9 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.927 111.5 50.7 -57.8 -45.4 -28.8 -23.6 -12.3 106 108 A I H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.949 109.0 51.3 -62.9 -42.7 -28.6 -27.3 -11.6 107 109 A D H X S+ 0 0 69 -4,-2.6 4,-2.5 1,-0.3 -1,-0.2 0.834 109.5 51.0 -59.0 -40.4 -28.8 -28.1 -15.4 108 110 A T H X S+ 0 0 19 -4,-1.8 4,-2.0 22,-0.2 -1,-0.3 0.842 110.3 48.1 -68.1 -39.0 -26.0 -25.7 -16.1 109 111 A V H < S+ 0 0 13 -4,-2.1 4,-0.4 2,-0.2 -2,-0.2 0.949 110.1 52.7 -67.1 -42.6 -23.8 -27.2 -13.4 110 112 A Y H >< S+ 0 0 45 -4,-2.8 3,-1.9 1,-0.2 4,-0.3 0.967 112.4 46.4 -51.1 -59.7 -24.5 -30.7 -14.8 111 113 A K H >< S+ 0 0 120 -4,-2.5 3,-1.7 1,-0.3 -1,-0.2 0.817 94.6 71.5 -55.4 -38.6 -23.5 -29.5 -18.2 112 114 A D G >< S+ 0 0 40 -4,-2.0 3,-1.0 1,-0.3 -1,-0.3 0.633 83.6 77.8 -57.9 -7.3 -20.3 -27.8 -17.1 113 115 A Q G < S+ 0 0 78 -3,-1.9 2,-0.4 -4,-0.4 -1,-0.3 0.931 101.6 34.3 -67.0 -45.9 -19.2 -31.4 -16.7 114 116 A H G < S+ 0 0 138 -3,-1.7 -1,-0.3 -4,-0.3 2,-0.2 -0.418 93.0 172.9-106.6 56.7 -18.6 -31.8 -20.3 115 117 A F < + 0 0 40 -3,-1.0 2,-0.4 -2,-0.4 -3,-0.1 -0.416 13.1 175.7 -70.8 136.2 -17.5 -28.3 -20.9 116 118 A T - 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0 0 4 -89,-2.3 4,-2.1 -2,-0.2 -1,-0.2 -0.107 41.4-112.8 -54.1 155.4 -37.7 -2.5 -2.0 233 235 A I T 4 S+ 0 0 106 1,-0.2 -1,-0.1 2,-0.2 -2,-0.1 0.874 117.6 52.0 -64.3 -36.6 -36.5 0.7 -0.4 234 236 A E T 4 S+ 0 0 67 1,-0.2 4,-0.4 2,-0.1 -1,-0.2 0.890 112.5 44.6 -67.2 -31.6 -34.5 -1.3 2.2 235 237 A A T > S+ 0 0 0 -92,-0.2 4,-3.4 1,-0.2 3,-0.5 0.771 93.9 80.4 -86.6 -28.9 -32.7 -3.4 -0.5 236 238 A Q H X S+ 0 0 13 -4,-2.1 4,-2.3 1,-0.3 5,-0.2 0.918 96.8 40.5 -43.4 -64.6 -31.9 -0.5 -2.9 237 239 A P H > S+ 0 0 27 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.805 117.3 52.3 -54.5 -32.1 -28.8 0.8 -1.0 238 240 A I H > S+ 0 0 13 -3,-0.5 4,-3.3 -4,-0.4 5,-0.2 0.953 109.8 45.4 -77.2 -38.1 -27.7 -2.8 -0.4 239 241 A I H X S+ 0 0 0 -4,-3.4 4,-2.3 1,-0.2 -1,-0.2 0.857 112.7 52.2 -70.5 -37.4 -27.9 -3.9 -4.0 240 242 A E H X S+ 0 0 19 -4,-2.3 4,-2.5 -5,-0.4 -1,-0.2 0.931 111.6 47.5 -63.5 -40.0 -26.2 -0.7 -4.9 241 243 A L H X S+ 0 0 1 -4,-2.2 4,-3.1 -5,-0.2 5,-0.2 0.976 111.6 49.0 -61.4 -55.4 -23.5 -1.6 -2.4 242 244 A A H X S+ 0 0 2 -4,-3.3 4,-2.4 1,-0.3 5,-0.2 0.921 115.7 44.9 -50.6 -45.2 -23.1 -5.2 -3.6 243 245 A A H X S+ 0 0 1 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.3 0.862 112.6 49.1 -69.0 -43.8 -22.9 -4.1 -7.1 244 246 A R H X S+ 0 0 59 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.888 111.4 50.5 -65.4 -37.0 -20.4 -1.3 -6.5 245 247 A I H X S+ 0 0 0 -4,-3.1 4,-0.6 -5,-0.2 -2,-0.2 0.988 113.4 44.5 -64.9 -48.2 -18.2 -3.6 -4.5 246 248 A Y H >< S+ 0 0 15 -4,-2.4 3,-1.1 -5,-0.2 4,-0.3 0.880 112.1 53.8 -59.2 -40.1 -18.2 -6.2 -7.2 247 249 A I H >< S+ 0 0 20 -4,-2.5 3,-4.3 1,-0.3 4,-0.4 0.970 96.5 63.4 -62.5 -59.2 -17.6 -3.6 -9.9 248 250 A E H 3X S+ 0 0 34 -4,-2.3 4,-2.0 1,-0.3 -1,-0.3 0.657 86.3 77.6 -27.2 -33.5 -14.6 -2.1 -8.1 249 251 A I H S+ 0 0 1 -3,-4.3 4,-2.0 -4,-0.3 -1,-0.2 0.924 105.3 46.3 -69.4 -42.1 -12.6 -4.3 -12.3 251 253 A D H > S+ 0 0 68 -4,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.815 109.4 56.5 -70.2 -29.8 -10.4 -1.4 -11.2 252 254 A E H X S+ 0 0 26 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.902 106.3 49.0 -67.3 -42.4 -8.5 -3.8 -9.0 253 255 A V H ><>S+ 0 0 8 -4,-2.0 5,-2.7 2,-0.2 3,-0.6 0.941 110.7 51.0 -58.6 -49.7 -7.7 -6.0 -11.9 254 256 A R H ><5S+ 0 0 53 -4,-2.0 3,-1.7 1,-0.3 -2,-0.2 0.914 108.6 51.8 -55.2 -45.0 -6.5 -3.0 -13.9 255 257 A Q H 3<5S+ 0 0 136 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.750 106.8 52.2 -65.9 -28.4 -4.3 -1.9 -11.1 256 258 A A T X<5S- 0 0 24 -4,-1.3 3,-1.3 -3,-0.6 -1,-0.3 0.020 121.7-110.7 -88.7 21.7 -2.7 -5.3 -10.9 257 259 A N T < 5 - 0 0 116 -3,-1.7 -55,-0.2 1,-0.3 -3,-0.2 0.806 63.0 -66.5 44.0 41.8 -2.0 -5.0 -14.7 258 260 A Y T 3 > - 0 0 107 -2,-0.7 4,-2.0 1,-0.1 3,-0.8 -0.206 17.0-119.0 -49.6 143.8 -10.1 -4.6 0.8 268 270 A K H 3> S+ 0 0 151 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.840 116.3 57.0 -50.8 -36.3 -12.7 -4.7 3.5 269 271 A R H 3> S+ 0 0 159 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.877 105.6 50.1 -68.8 -33.9 -11.7 -1.1 4.3 270 272 A K H <> S+ 0 0 48 -3,-0.8 4,-2.3 2,-0.2 -2,-0.2 0.850 105.6 56.8 -70.1 -35.4 -12.5 -0.1 0.7 271 273 A K H X S+ 0 0 16 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.923 105.9 50.7 -57.2 -45.5 -15.9 -1.8 1.0 272 274 A A H X S+ 0 0 35 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.909 106.8 54.2 -66.7 -34.3 -16.7 0.4 4.0 273 275 A K H X S+ 0 0 116 -4,-1.6 4,-2.4 1,-0.2 -1,-0.2 0.960 108.8 48.3 -61.4 -51.2 -15.8 3.5 2.0 274 276 A L H X S+ 0 0 5 -4,-2.3 4,-1.7 1,-0.2 5,-0.2 0.905 109.7 53.0 -53.2 -45.5 -18.2 2.5 -0.8 275 277 A F H X S+ 0 0 63 -4,-2.4 4,-3.4 2,-0.2 5,-0.2 0.909 108.4 50.7 -56.7 -43.2 -20.9 1.9 1.9 276 278 A H H X S+ 0 0 127 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.957 108.7 50.7 -59.3 -47.3 -20.3 5.4 3.2 277 279 A E H < S+ 0 0 89 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.806 119.3 37.3 -61.0 -33.8 -20.6 7.0 -0.2 278 280 A I H >X S+ 0 0 6 -4,-1.7 3,-1.6 -5,-0.2 4,-0.9 0.865 109.8 59.0 -89.3 -43.8 -23.9 5.2 -0.8 279 281 A N H 3< S+ 0 0 93 -4,-3.4 3,-0.4 1,-0.3 -2,-0.2 0.843 106.9 52.4 -46.7 -34.2 -25.3 5.4 2.8 280 282 A S T 3< S+ 0 0 86 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.482 102.7 54.6 -93.0 -6.4 -25.0 9.2 2.3 281 283 A K T <4 0 0 137 -3,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.523 360.0 360.0 -89.6 -15.0 -27.0 9.3 -0.9 282 284 A Y < 0 0 110 -4,-0.9 -2,-0.2 -3,-0.4 -3,-0.1 0.556 360.0 360.0-109.6 360.0 -29.8 7.5 0.8