==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 27-JUN-07 2QFF . COMPND 2 MOLECULE: HYPOTHETICAL PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR F.J.MILDER,S.H.M.ROOIJAKKERS,B.W.BARDOEL,M.RUYKEN,J.A.G.VAN . 74 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5355.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 63 85.1 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 74.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.4 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 0 1 0 0 0 0 0 0 1 0 0 0 0 0 1 0 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 9 A E > 0 0 204 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -20.5 11.3 35.8 0.5 2 10 A Y H > + 0 0 155 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.916 360.0 49.1 -63.7 -46.5 15.0 35.5 1.6 3 11 A Q H > S+ 0 0 135 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.878 111.4 49.4 -62.2 -41.3 14.3 33.6 4.8 4 12 A N H > S+ 0 0 51 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.896 115.1 43.8 -65.0 -41.7 12.1 31.1 2.9 5 13 A E H X S+ 0 0 115 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.851 113.6 51.6 -70.8 -37.5 14.7 30.6 0.2 6 14 A K H X S+ 0 0 93 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.930 111.8 46.1 -63.8 -47.7 17.5 30.4 2.8 7 15 A L H X S+ 0 0 10 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.899 111.3 52.3 -62.9 -43.1 15.6 27.7 4.8 8 16 A A H X S+ 0 0 3 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.898 111.4 47.1 -58.5 -44.6 14.9 25.7 1.6 9 17 A N H X S+ 0 0 99 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.882 113.2 49.1 -63.7 -42.1 18.5 25.8 0.7 10 18 A E H X S+ 0 0 67 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.923 112.1 46.9 -63.6 -48.4 19.5 24.7 4.3 11 19 A L H X S+ 0 0 0 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.846 110.1 54.4 -63.8 -36.0 17.0 21.9 4.4 12 20 A K H X S+ 0 0 110 -4,-2.0 4,-1.2 -5,-0.2 -1,-0.2 0.898 108.0 50.1 -61.9 -41.5 18.2 20.7 0.9 13 21 A S H < S+ 0 0 74 -4,-1.8 4,-0.4 2,-0.2 -2,-0.2 0.864 110.1 49.2 -65.6 -40.3 21.8 20.6 2.2 14 22 A L H >< S+ 0 0 16 -4,-1.9 3,-1.3 1,-0.2 -1,-0.2 0.904 110.2 51.5 -64.0 -43.1 20.8 18.5 5.3 15 23 A L H >< S+ 0 0 23 -4,-2.2 3,-1.3 1,-0.3 4,-0.5 0.742 96.4 69.3 -66.4 -25.1 18.9 16.1 3.0 16 24 A D T 3< S+ 0 0 114 -4,-1.2 -1,-0.3 1,-0.3 4,-0.2 0.685 105.6 40.9 -66.6 -20.1 22.0 15.8 0.8 17 25 A E T <> S+ 0 0 91 -3,-1.3 4,-1.9 -4,-0.4 -1,-0.3 0.211 87.2 99.4-109.8 14.7 23.6 13.9 3.7 18 26 A L H <> S+ 0 0 13 -3,-1.3 4,-2.6 2,-0.2 5,-0.2 0.942 82.9 48.1 -62.7 -49.4 20.5 11.9 4.6 19 27 A N H > S+ 0 0 119 -4,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.886 112.4 47.5 -61.5 -42.1 21.6 8.8 2.8 20 28 A V H > S+ 0 0 88 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.887 114.5 47.3 -68.5 -38.7 25.2 8.8 4.3 21 29 A N H X S+ 0 0 15 -4,-1.9 4,-1.2 2,-0.2 -2,-0.2 0.880 110.1 52.4 -69.3 -37.6 23.8 9.3 7.8 22 30 A E H < S+ 0 0 34 -4,-2.6 3,-0.4 1,-0.2 4,-0.2 0.900 110.0 49.0 -63.8 -41.2 21.2 6.6 7.3 23 31 A L H >< S+ 0 0 140 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.857 105.8 58.6 -63.1 -37.4 23.9 4.2 6.2 24 32 A A H >< S+ 0 0 26 -4,-1.7 3,-1.4 1,-0.3 -1,-0.2 0.787 92.4 67.4 -63.1 -30.2 26.0 5.2 9.3 25 33 A T G >< S+ 0 0 2 -4,-1.2 3,-1.8 -3,-0.4 8,-0.3 0.591 76.7 86.9 -68.9 -10.5 23.1 4.1 11.6 26 34 A G G < S+ 0 0 69 -3,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.749 89.4 48.4 -59.3 -25.6 23.8 0.5 10.6 27 35 A S G < S+ 0 0 97 -3,-1.4 -1,-0.3 -4,-0.2 2,-0.2 0.407 108.6 69.9 -93.8 0.8 26.5 0.4 13.3 28 36 A L S < S- 0 0 32 -3,-1.8 5,-0.1 1,-0.2 41,-0.0 -0.546 100.2 -63.2-112.7 173.9 24.1 1.8 16.0 29 37 A N >> - 0 0 110 -2,-0.2 3,-1.9 1,-0.1 4,-0.6 -0.300 54.0-114.4 -49.6 139.5 21.0 0.8 17.9 30 38 A T H 3> S+ 0 0 118 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.653 109.3 81.0 -60.9 -14.8 18.1 0.3 15.5 31 39 A Y H 3> S+ 0 0 92 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.903 90.6 50.8 -49.7 -45.4 16.4 3.3 17.1 32 40 A Y H <> S+ 0 0 53 -3,-1.9 4,-2.6 2,-0.2 5,-0.2 0.893 108.3 50.0 -67.9 -41.4 18.6 5.6 15.0 33 41 A K H X S+ 0 0 79 -4,-0.6 4,-1.6 -8,-0.3 -1,-0.2 0.933 115.1 43.7 -59.6 -49.2 17.8 3.8 11.7 34 42 A R H X S+ 0 0 145 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.906 115.7 48.2 -63.7 -43.4 14.1 4.0 12.3 35 43 A T H X S+ 0 0 21 -4,-2.5 4,-2.7 -5,-0.2 5,-0.2 0.887 109.5 50.7 -69.5 -40.8 14.2 7.6 13.6 36 44 A I H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -1,-0.2 0.868 108.5 53.0 -67.2 -34.7 16.3 8.9 10.7 37 45 A K H X S+ 0 0 101 -4,-1.6 4,-2.5 -5,-0.2 -2,-0.2 0.934 112.4 45.1 -62.2 -46.5 13.9 7.4 8.1 38 46 A I H X S+ 0 0 65 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.939 118.1 42.0 -62.1 -50.5 10.9 9.1 9.8 39 47 A S H X S+ 0 0 13 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.873 114.4 52.6 -66.5 -38.7 12.7 12.5 10.1 40 48 A G H X S+ 0 0 0 -4,-2.9 4,-1.9 -5,-0.2 -2,-0.2 0.903 109.9 48.1 -62.6 -44.5 14.2 12.1 6.6 41 49 A Q H X S+ 0 0 108 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.913 112.5 48.3 -62.4 -45.9 10.7 11.5 5.1 42 50 A K H X S+ 0 0 144 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.882 111.1 51.0 -63.1 -39.4 9.2 14.4 6.9 43 51 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.869 108.7 51.8 -65.6 -38.1 12.0 16.7 5.8 44 52 A X H X S+ 0 0 95 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.917 111.2 46.6 -65.8 -44.1 11.6 15.6 2.2 45 53 A Y H X S+ 0 0 149 -4,-2.2 4,-1.6 1,-0.2 -2,-0.2 0.898 111.2 53.1 -62.2 -42.4 7.8 16.4 2.3 46 54 A A H X>S+ 0 0 4 -4,-2.2 4,-1.6 1,-0.2 5,-0.6 0.921 107.2 51.3 -58.8 -45.7 8.6 19.8 4.0 47 55 A L H <5S+ 0 0 33 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.853 112.4 45.5 -63.0 -37.5 11.0 20.7 1.2 48 56 A K H <5S+ 0 0 157 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.705 109.3 55.8 -79.9 -19.9 8.5 19.9 -1.5 49 57 A S H <5S- 0 0 52 -4,-1.6 -2,-0.2 -3,-0.2 -1,-0.2 0.803 90.2-155.3 -73.5 -31.3 5.8 21.8 0.4 50 58 A K T <5 + 0 0 116 -4,-1.6 2,-0.5 1,-0.2 -3,-0.1 0.605 40.7 146.1 60.5 15.5 8.0 24.9 0.4 51 59 A D >< - 0 0 68 -5,-0.6 4,-2.7 1,-0.1 5,-0.2 -0.722 49.3-141.3 -83.2 126.7 6.1 26.1 3.5 52 60 A F H > S+ 0 0 77 -2,-0.5 4,-2.9 1,-0.2 5,-0.2 0.895 98.8 48.1 -53.1 -50.0 8.4 27.9 6.0 53 61 A K H > S+ 0 0 161 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.892 113.9 45.8 -63.4 -43.4 6.8 26.4 9.1 54 62 A K H > S+ 0 0 134 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.907 115.9 46.8 -65.2 -42.3 7.0 22.8 7.9 55 63 A X H X S+ 0 0 0 -4,-2.7 4,-2.6 -9,-0.3 -2,-0.2 0.883 110.7 52.6 -66.5 -40.1 10.6 23.3 6.7 56 64 A S H X S+ 0 0 49 -4,-2.9 4,-2.3 -5,-0.2 -2,-0.2 0.955 112.5 44.1 -59.1 -52.5 11.6 25.0 9.9 57 65 A E H X S+ 0 0 100 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.879 113.8 50.9 -60.6 -40.5 10.3 22.1 12.0 58 66 A A H X S+ 0 0 9 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.876 109.0 50.8 -66.5 -38.6 11.8 19.6 9.6 59 67 A K H X S+ 0 0 75 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.936 112.0 48.1 -61.7 -47.1 15.2 21.3 9.8 60 68 A Y H X S+ 0 0 126 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.934 115.1 43.8 -57.7 -50.4 15.0 21.2 13.6 61 69 A Q H X S+ 0 0 73 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.876 115.5 47.6 -67.6 -38.4 14.0 17.5 13.7 62 70 A L H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.911 111.6 49.5 -72.1 -41.1 16.6 16.4 11.1 63 71 A Q H X S+ 0 0 75 -4,-2.8 4,-2.7 -5,-0.2 -2,-0.2 0.892 107.9 57.2 -60.9 -39.2 19.4 18.3 12.8 64 72 A K H X S+ 0 0 77 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.943 110.5 40.4 -55.3 -55.1 18.4 16.7 16.1 65 73 A I H X S+ 0 0 3 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.869 113.2 55.4 -67.2 -35.6 18.8 13.1 14.8 66 74 A Y H X S+ 0 0 4 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.925 109.7 47.3 -59.3 -45.1 21.9 14.0 12.9 67 75 A N H X S+ 0 0 87 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.903 112.3 48.9 -61.2 -43.6 23.4 15.3 16.2 68 76 A E H X S+ 0 0 70 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.890 111.8 49.2 -64.8 -41.2 22.4 12.2 18.1 69 77 A I H X S+ 0 0 0 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.933 109.8 51.8 -61.7 -47.1 23.9 10.0 15.3 70 78 A D H X S+ 0 0 80 -4,-2.5 4,-0.6 1,-0.2 -2,-0.2 0.886 111.9 46.1 -58.6 -42.8 27.1 11.9 15.4 71 79 A E H >< S+ 0 0 120 -4,-2.1 3,-0.8 1,-0.2 -1,-0.2 0.896 111.7 52.0 -64.3 -42.6 27.4 11.5 19.2 72 80 A A H 3< S+ 0 0 34 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.774 104.9 56.5 -65.7 -29.9 26.5 7.8 18.9 73 81 A L H 3< 0 0 73 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.646 360.0 360.0 -79.4 -16.6 29.3 7.2 16.3 74 82 A K << 0 0 210 -3,-0.8 -3,-0.0 -4,-0.6 -4,-0.0 -0.270 360.0 360.0 -63.0 360.0 32.0 8.6 18.6