==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING/INHIBITOR 25-JUN-12 4FQO . COMPND 2 MOLECULE: PROTEIN S100-B; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR L.E.MCKNIGHT,E.P.RAMAN,P.BEZAWADA,S.KUDRIMOTI,P.T.WILDER,K.G . 89 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6271.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 60 67.4 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 . 2 2.2 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 . 4 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 48 53.9 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+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 0 0 0 0 2 0 0 0 0 1 1 0 0 0 0 0 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 . 1 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 0 A M 0 0 169 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 149.7 -9.8 -3.5 7.7 2 1 A S > - 0 0 54 1,-0.1 4,-2.6 4,-0.0 5,-0.2 -0.189 360.0-104.2 -72.8 170.1 -8.6 -4.3 11.3 3 2 A E H > S+ 0 0 147 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.864 124.2 52.7 -60.7 -40.1 -6.0 -2.4 13.2 4 3 A L H > S+ 0 0 132 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.918 109.5 47.6 -59.8 -45.7 -3.6 -5.3 12.6 5 4 A E H > S+ 0 0 99 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.917 112.3 49.1 -65.2 -43.5 -4.2 -5.1 8.8 6 5 A K H X S+ 0 0 110 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.891 109.8 52.9 -61.4 -38.1 -3.8 -1.4 8.8 7 6 A A H X S+ 0 0 50 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.919 106.0 52.8 -62.3 -46.3 -0.5 -1.8 10.7 8 7 A V H X S+ 0 0 72 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.932 110.4 48.2 -53.1 -47.5 0.8 -4.3 8.2 9 8 A V H X S+ 0 0 61 -4,-2.1 4,-2.9 1,-0.2 -1,-0.2 0.905 108.1 54.7 -63.1 -39.0 0.1 -1.8 5.4 10 9 A A H X S+ 0 0 51 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.857 104.5 54.0 -61.9 -37.0 1.8 1.0 7.3 11 10 A L H X S+ 0 0 59 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.922 112.4 44.2 -62.8 -43.7 5.0 -1.1 7.6 12 11 A I H X S+ 0 0 73 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.919 112.7 52.4 -66.4 -43.9 5.0 -1.5 3.9 13 12 A D H X S+ 0 0 97 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.910 109.1 48.1 -58.3 -45.1 4.2 2.2 3.3 14 13 A V H X S+ 0 0 27 -4,-2.3 4,-1.3 2,-0.2 5,-0.2 0.905 108.5 54.5 -71.2 -34.6 7.0 3.5 5.5 15 14 A F H >X S+ 0 0 2 -4,-1.6 4,-3.2 1,-0.2 3,-0.7 0.961 113.1 42.4 -60.3 -49.2 9.6 1.2 3.9 16 15 A H H 3X S+ 0 0 91 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.788 104.1 64.8 -69.7 -27.4 8.7 2.5 0.4 17 16 A Q H 3< S+ 0 0 95 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.838 119.6 24.8 -59.4 -33.5 8.5 6.1 1.5 18 17 A Y H X< S+ 0 0 5 -4,-1.3 3,-1.3 -3,-0.7 4,-0.4 0.819 115.6 60.3-102.4 -37.3 12.3 5.9 2.3 19 18 A S H 3< S+ 0 0 0 -4,-3.2 8,-0.5 1,-0.3 3,-0.4 0.749 101.2 55.5 -66.6 -29.3 13.6 3.1 0.0 20 19 A G T 3< S+ 0 0 30 -4,-1.3 -1,-0.3 -5,-0.2 5,-0.1 0.428 85.0 83.4 -83.8 -1.0 12.6 4.8 -3.2 21 20 A R S < S+ 0 0 132 -3,-1.3 2,-0.3 1,-0.2 -1,-0.2 0.894 99.6 13.6 -69.4 -41.5 14.5 8.1 -2.6 22 21 A E S S- 0 0 71 -3,-0.4 5,-0.2 -4,-0.4 7,-0.2 -0.970 108.4 -31.2-140.4 148.2 17.9 6.9 -3.8 23 22 A G S S+ 0 0 68 -2,-0.3 2,-0.2 -3,-0.1 5,-0.0 -0.100 116.7 31.5 53.3-135.2 19.6 4.2 -5.7 24 23 A D S > S- 0 0 64 1,-0.2 3,-1.2 2,-0.1 -2,-0.3 -0.388 71.8-152.8 -56.3 117.8 18.0 0.7 -5.4 25 24 A K T 3 S+ 0 0 132 1,-0.2 -1,-0.2 -2,-0.2 -4,-0.1 0.619 90.9 55.0 -74.6 -7.9 14.4 1.5 -5.0 26 25 A H T 3 S+ 0 0 131 -6,-0.1 45,-0.4 -7,-0.0 2,-0.3 0.275 105.2 55.3-106.3 6.6 13.8 -1.7 -3.1 27 26 A K S < S- 0 0 53 -3,-1.2 2,-0.7 -8,-0.5 43,-0.2 -0.979 75.4-124.0-138.0 154.3 16.4 -1.2 -0.4 28 27 A L B -A 69 0A 0 41,-2.9 41,-2.9 -2,-0.3 2,-0.1 -0.878 25.0-158.9 -94.8 113.4 17.3 1.4 2.2 29 28 A K > - 0 0 68 -2,-0.7 4,-2.4 39,-0.2 3,-0.5 -0.402 41.4 -90.9 -77.5 170.4 20.9 2.6 1.9 30 29 A K H > S+ 0 0 72 37,-0.4 4,-2.4 1,-0.3 5,-0.2 0.873 127.5 53.1 -54.4 -40.9 22.4 4.2 5.0 31 30 A S H > S+ 0 0 40 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.908 112.0 45.2 -63.6 -39.0 21.3 7.7 4.1 32 31 A E H > S+ 0 0 0 -3,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.896 111.6 52.1 -69.8 -40.9 17.7 6.5 3.6 33 32 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.886 108.2 52.1 -62.3 -40.3 17.8 4.5 6.9 34 33 A K H X S+ 0 0 53 -4,-2.4 4,-2.5 -5,-0.2 14,-0.3 0.935 110.3 48.1 -60.5 -50.6 19.0 7.6 8.7 35 34 A E H X S+ 0 0 80 -4,-2.0 4,-2.5 2,-0.2 5,-0.3 0.914 111.2 50.9 -55.7 -44.9 16.1 9.6 7.4 36 35 A L H X S+ 0 0 3 -4,-2.6 4,-2.7 1,-0.2 5,-0.5 0.943 112.9 45.0 -60.8 -48.7 13.6 6.9 8.3 37 36 A I H X S+ 0 0 3 -4,-2.5 4,-1.5 1,-0.2 8,-0.2 0.931 116.5 45.1 -61.1 -45.1 14.8 6.7 11.9 38 37 A N H < S+ 0 0 28 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.848 123.9 32.9 -71.0 -33.4 15.0 10.4 12.4 39 38 A N H < S+ 0 0 86 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.738 130.6 28.1 -94.9 -26.4 11.6 11.2 10.8 40 39 A E H < S+ 0 0 85 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 0.485 124.5 41.5-118.4 -9.3 9.5 8.2 11.7 41 40 A L S >X S+ 0 0 23 -4,-1.5 4,-3.1 -5,-0.5 3,-0.6 -0.046 71.0 124.3-124.9 32.1 11.0 6.9 15.0 42 41 A S T 34 S+ 0 0 71 1,-0.2 5,-0.2 2,-0.2 -1,-0.1 0.696 77.6 46.0 -69.2 -18.4 11.6 10.2 16.7 43 42 A H T 34 S+ 0 0 173 -3,-0.1 -1,-0.2 3,-0.1 3,-0.1 0.643 122.1 35.2 -95.7 -16.4 9.6 9.1 19.8 44 43 A F T <4 S+ 0 0 129 -3,-0.6 2,-0.3 1,-0.2 -2,-0.2 0.738 118.0 41.3-105.6 -34.2 11.2 5.7 20.1 45 44 A L S < S- 0 0 67 -4,-3.1 -1,-0.2 -8,-0.2 2,-0.2 -0.893 83.2-107.2-121.9 149.0 14.8 6.2 19.0 46 45 A E - 0 0 184 -2,-0.3 -3,-0.1 1,-0.1 -2,-0.0 -0.485 50.5 -94.7 -68.5 140.3 17.4 8.9 19.7 47 46 A E - 0 0 121 -2,-0.2 2,-0.6 -5,-0.2 -1,-0.1 -0.305 35.2-127.8 -56.7 137.2 18.1 11.1 16.6 48 47 A I + 0 0 7 -14,-0.3 -1,-0.1 1,-0.2 -10,-0.1 -0.829 41.5 156.3 -92.6 119.1 21.1 9.9 14.6 49 48 A K + 0 0 144 -2,-0.6 2,-0.3 1,-0.1 -1,-0.2 0.632 54.2 67.5-112.8 -25.2 23.5 12.8 14.0 50 49 A E S >> S- 0 0 110 1,-0.1 4,-1.5 0, 0.0 3,-0.9 -0.817 72.4-135.1-106.6 142.3 26.8 10.9 13.4 51 50 A Q H 3> S+ 0 0 105 -2,-0.3 4,-2.6 1,-0.3 5,-0.1 0.860 107.0 59.3 -59.6 -37.5 27.7 8.7 10.4 52 51 A E H 3> S+ 0 0 146 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.790 100.7 55.3 -62.6 -29.2 29.2 6.1 12.8 53 52 A V H <> S+ 0 0 50 -3,-0.9 4,-1.8 2,-0.2 -1,-0.2 0.925 112.1 41.9 -69.9 -44.8 25.8 5.7 14.5 54 53 A V H X S+ 0 0 1 -4,-1.5 4,-2.8 2,-0.2 5,-0.2 0.869 110.6 58.0 -68.2 -34.0 24.0 4.9 11.3 55 54 A D H X S+ 0 0 67 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.911 108.4 47.1 -58.2 -40.8 27.0 2.7 10.3 56 55 A K H X S+ 0 0 149 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.874 111.2 49.7 -71.2 -38.8 26.4 0.6 13.5 57 56 A V H X S+ 0 0 32 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.964 113.1 47.0 -65.7 -46.7 22.7 0.3 12.9 58 57 A M H X S+ 0 0 6 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.892 108.0 56.1 -60.0 -40.8 23.2 -0.8 9.3 59 58 A E H < S+ 0 0 147 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.906 110.7 45.4 -57.4 -42.1 25.9 -3.3 10.5 60 59 A T H < S+ 0 0 81 -4,-1.9 -2,-0.2 -3,-0.2 -1,-0.2 0.932 119.9 40.1 -64.9 -43.7 23.3 -4.8 12.8 61 60 A L H < S+ 0 0 6 -4,-2.3 2,-1.4 -5,-0.1 -2,-0.2 0.754 92.8 86.9 -79.5 -27.9 20.6 -4.9 10.2 62 61 A D >< + 0 0 28 -4,-2.9 3,-0.6 -5,-0.2 -1,-0.1 -0.564 44.0 165.1 -86.6 90.3 22.5 -5.9 7.1 63 62 A S T 3 S+ 0 0 105 -2,-1.4 -1,-0.2 1,-0.2 6,-0.1 0.605 73.9 47.8 -83.3 -12.1 22.5 -9.8 7.2 64 63 A D T 3 S- 0 0 93 4,-0.3 -1,-0.2 0, 0.0 -2,-0.1 0.343 104.7-121.7-112.5 7.8 23.6 -10.3 3.6 65 64 A G S < S+ 0 0 65 -3,-0.6 -2,-0.1 1,-0.1 -3,-0.0 0.636 73.9 123.3 72.6 19.0 26.5 -7.9 3.5 66 65 A D S S- 0 0 61 2,-0.3 -1,-0.1 1,-0.0 3,-0.1 0.430 79.6-116.0 -91.8 1.1 25.4 -5.6 0.7 67 66 A G S S+ 0 0 27 1,-0.3 -37,-0.4 -9,-0.1 2,-0.3 0.450 85.2 87.9 82.3 1.0 25.5 -2.5 2.8 68 67 A E S S- 0 0 43 -39,-0.1 2,-0.6 -38,-0.1 -2,-0.3 -0.823 76.1-118.6-128.3 165.9 21.8 -1.9 2.5 69 68 A C B -A 28 0A 0 -41,-2.9 -41,-2.9 -2,-0.3 -7,-0.1 -0.922 30.6-166.3-110.8 110.8 18.6 -2.9 4.3 70 69 A D > - 0 0 31 -2,-0.6 4,-2.2 -43,-0.2 5,-0.1 -0.115 41.6 -86.4 -83.8-173.9 16.2 -4.9 2.2 71 70 A F H > S+ 0 0 77 -45,-0.4 4,-2.4 1,-0.2 5,-0.2 0.928 128.2 47.9 -66.4 -40.8 12.6 -5.6 3.0 72 71 A Q H > S+ 0 0 152 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.906 113.1 49.6 -64.2 -41.9 13.3 -8.8 5.0 73 72 A E H > S+ 0 0 7 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.872 109.5 51.8 -65.7 -33.5 16.0 -6.9 6.9 74 73 A F H X S+ 0 0 5 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.899 104.6 56.2 -68.4 -39.8 13.6 -4.1 7.6 75 74 A M H X S+ 0 0 63 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.884 107.1 50.5 -53.9 -43.2 11.1 -6.7 9.0 76 75 A A H X S+ 0 0 51 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.910 109.0 50.8 -66.1 -40.8 13.8 -7.8 11.4 77 76 A F H X S+ 0 0 7 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.943 109.2 50.9 -57.3 -49.3 14.3 -4.1 12.4 78 77 A V H X S+ 0 0 23 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.915 108.9 51.5 -57.1 -42.3 10.6 -3.7 13.0 79 78 A A H X S+ 0 0 53 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.914 110.2 49.5 -59.6 -41.5 10.6 -6.8 15.2 80 79 A M H X S+ 0 0 92 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.908 114.0 44.8 -62.0 -45.9 13.6 -5.4 17.2 81 80 A I H X S+ 0 0 22 -4,-2.5 4,-2.3 2,-0.2 5,-0.2 0.932 113.9 48.6 -66.5 -46.4 11.8 -2.0 17.7 82 81 A T H X S+ 0 0 84 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.890 111.1 50.4 -64.3 -39.6 8.4 -3.6 18.6 83 82 A T H X S+ 0 0 69 -4,-2.4 4,-1.8 -5,-0.2 -1,-0.2 0.920 110.3 50.7 -63.3 -42.0 10.1 -6.0 21.1 84 83 A A H < S+ 0 0 48 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.910 112.2 45.8 -60.9 -46.1 11.8 -3.0 22.7 85 84 A C H < S+ 0 0 69 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.901 110.8 54.3 -59.9 -46.0 8.6 -1.0 23.0 86 85 A H H < S+ 0 0 147 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.843 104.1 66.5 -59.8 -35.7 6.8 -4.1 24.4 87 86 A E S < S+ 0 0 117 -4,-1.8 -3,-0.0 1,-0.2 0, 0.0 -0.266 89.1 43.4 -87.9 177.8 9.4 -4.5 27.0 88 87 A F 0 0 186 -2,-0.1 -1,-0.2 0, 0.0 -4,-0.0 0.985 360.0 360.0 30.5 67.5 9.9 -2.0 29.8 89 88 A F 0 0 134 -3,-0.1 -2,-0.1 0, 0.0 0, 0.0 0.953 360.0 360.0 -54.6 360.0 6.0 -2.4 29.7