==== 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 METAL BINDING PROTEIN 20-AUG-09 3IQQ . COMPND 2 MOLECULE: PROTEIN S100-B; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR T.H.CHARPENTIER,D.J.WEBER,E.A.TOTH . 98 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6354.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 64 65.3 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 . 3 3.1 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 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 8 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 48 49.0 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+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 1 0 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 . 0 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 ANTIPARALLEL 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 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 0 200 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -36.7 -7.0 -7.2 -6.1 2 1 A S > - 0 0 53 1,-0.1 4,-2.3 4,-0.0 5,-0.1 -0.441 360.0-108.3 -77.0 168.2 -5.4 -8.4 -2.7 3 2 A E H > S+ 0 0 148 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.811 120.8 52.3 -72.3 -29.1 -4.6 -5.6 -0.2 4 3 A L H > S+ 0 0 124 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.892 108.8 49.8 -69.8 -39.1 -0.9 -5.9 -0.8 5 4 A E H > S+ 0 0 103 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.924 109.9 51.6 -66.1 -40.2 -1.5 -5.5 -4.5 6 5 A K H X S+ 0 0 107 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.846 107.8 53.0 -54.6 -40.7 -3.7 -2.4 -3.7 7 6 A A H X S+ 0 0 46 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.912 107.5 51.1 -64.8 -42.5 -0.8 -1.1 -1.6 8 7 A V H X S+ 0 0 75 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.913 111.5 46.6 -62.1 -43.0 1.6 -1.5 -4.6 9 8 A V H X S+ 0 0 93 -4,-2.3 4,-3.2 1,-0.2 -1,-0.2 0.926 110.5 53.7 -66.8 -41.1 -0.7 0.4 -6.9 10 9 A A H X S+ 0 0 46 -4,-2.2 4,-2.8 2,-0.2 5,-0.4 0.903 105.9 53.3 -56.8 -44.9 -1.2 3.2 -4.3 11 10 A L H X S+ 0 0 48 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.949 115.3 39.8 -57.1 -51.5 2.5 3.6 -4.0 12 11 A I H X S+ 0 0 79 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.928 116.3 50.6 -58.0 -51.9 2.9 4.1 -7.7 13 12 A D H X S+ 0 0 90 -4,-3.2 4,-1.9 1,-0.2 -2,-0.2 0.882 112.8 44.0 -60.9 -46.0 -0.3 6.2 -8.1 14 13 A V H X S+ 0 0 32 -4,-2.8 4,-1.8 2,-0.2 5,-0.3 0.936 110.3 54.3 -73.7 -42.0 0.5 8.7 -5.4 15 14 A F H X S+ 0 0 0 -4,-2.0 4,-3.1 -5,-0.4 5,-0.2 0.916 112.9 43.7 -53.5 -46.4 4.1 9.2 -6.3 16 15 A H H X S+ 0 0 78 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.851 105.3 61.8 -73.0 -33.8 3.2 10.1 -9.9 17 16 A Q H < S+ 0 0 91 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.921 119.3 29.0 -49.4 -47.7 0.3 12.3 -8.8 18 17 A Y H >< S+ 0 0 9 -4,-1.8 3,-1.3 2,-0.1 4,-0.4 0.862 118.2 54.3 -85.1 -38.3 2.8 14.5 -7.0 19 18 A S H >< S+ 0 0 0 -4,-3.1 3,-0.6 -5,-0.3 8,-0.4 0.884 105.5 54.7 -69.9 -32.5 6.0 13.9 -9.2 20 19 A G T 3< S+ 0 0 20 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.1 0.462 82.5 90.1 -79.1 -1.0 4.2 14.9 -12.4 21 20 A R T < S- 0 0 127 -3,-1.3 2,-0.3 1,-0.2 -1,-0.2 0.916 99.8 -4.0 -62.9 -43.6 3.1 18.3 -11.1 22 21 A E S < S- 0 0 104 -3,-0.6 -1,-0.2 -4,-0.4 7,-0.1 -0.958 110.4 -10.6-149.0 160.7 6.1 20.2 -12.2 23 22 A G S S+ 0 0 60 -2,-0.3 2,-0.1 -3,-0.1 5,-0.0 -0.109 118.4 23.4 51.0-140.5 9.5 19.9 -13.8 24 23 A D S > S- 0 0 67 1,-0.2 3,-1.1 2,-0.1 -2,-0.3 -0.359 70.8-152.0 -55.3 120.3 10.8 16.3 -14.1 25 24 A K T 3 S+ 0 0 128 1,-0.2 -1,-0.2 -2,-0.1 -5,-0.1 0.579 92.3 55.2 -77.7 -7.3 7.6 14.2 -14.1 26 25 A H T 3 S+ 0 0 124 -7,-0.1 45,-0.5 -6,-0.1 2,-0.3 0.340 104.8 55.6-106.2 3.7 9.5 11.3 -12.6 27 26 A K E < S-A 70 0A 55 -3,-1.1 2,-0.5 -8,-0.4 43,-0.3 -0.981 75.9-125.9-134.9 149.9 11.0 13.0 -9.6 28 27 A L E -A 69 0A 0 41,-3.0 41,-3.1 -2,-0.3 2,-0.2 -0.843 22.4-156.1 -89.3 123.7 9.5 15.0 -6.7 29 28 A K > - 0 0 54 -2,-0.5 4,-2.5 39,-0.2 3,-0.5 -0.454 42.0 -87.1 -86.0 175.1 10.9 18.5 -6.2 30 29 A K H > S+ 0 0 81 37,-0.3 4,-3.0 1,-0.2 5,-0.2 0.873 128.4 48.4 -53.5 -46.5 10.7 20.0 -2.7 31 30 A S H > S+ 0 0 51 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.852 113.4 48.0 -64.7 -36.1 7.2 21.5 -3.2 32 31 A E H > S+ 0 0 2 -3,-0.5 4,-1.7 2,-0.2 -1,-0.2 0.891 113.5 47.3 -67.9 -43.0 5.9 18.2 -4.6 33 32 A L H X S+ 0 0 4 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.925 110.6 52.7 -62.0 -46.8 7.4 16.3 -1.7 34 33 A K H X S+ 0 0 65 -4,-3.0 4,-2.7 -5,-0.2 14,-0.3 0.910 111.9 44.4 -59.0 -43.6 6.1 18.7 0.9 35 34 A E H X S+ 0 0 61 -4,-1.7 4,-2.3 2,-0.2 5,-0.3 0.809 109.6 55.8 -72.7 -33.8 2.5 18.5 -0.4 36 35 A L H X S+ 0 0 3 -4,-1.7 4,-2.7 2,-0.2 5,-0.4 0.957 112.9 42.8 -58.6 -53.2 2.7 14.7 -0.7 37 36 A I H X S+ 0 0 2 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.931 118.6 43.5 -56.8 -51.5 3.6 14.5 3.0 38 37 A N H < S+ 0 0 26 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.826 124.0 34.5 -69.3 -33.5 1.1 17.1 4.1 39 38 A N H < S+ 0 0 82 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.796 131.6 25.3 -90.5 -32.9 -1.8 15.8 2.1 40 39 A E H < S+ 0 0 92 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 0.501 123.1 42.6-117.0 -11.9 -1.2 12.1 2.1 41 40 A L >X + 0 0 30 -4,-1.9 4,-2.3 -5,-0.4 3,-1.5 0.003 68.6 125.3-124.2 25.4 0.8 11.2 5.3 42 41 A S T 34 S+ 0 0 57 1,-0.3 5,-0.2 2,-0.2 -1,-0.1 0.674 74.0 52.6 -66.1 -20.4 -1.0 13.5 7.9 43 42 A H T 34 S+ 0 0 141 1,-0.1 -1,-0.3 -3,-0.1 3,-0.1 0.622 119.6 33.3 -85.5 -13.7 -1.7 10.5 10.2 44 43 A F T <4 S+ 0 0 73 -3,-1.5 49,-3.4 1,-0.2 2,-0.3 0.650 121.0 37.5-112.4 -24.0 2.0 9.4 10.3 45 44 A L S < S- 0 0 1 -4,-2.3 2,-0.2 47,-0.2 -1,-0.2 -0.966 83.9-105.8-135.8 146.6 4.0 12.7 10.1 46 45 A E - 0 0 109 -2,-0.3 -3,-0.1 1,-0.1 49,-0.1 -0.548 49.8 -94.8 -74.0 135.0 3.5 16.2 11.4 47 46 A E - 0 0 101 -2,-0.2 2,-0.7 -5,-0.2 -1,-0.1 -0.196 39.3-121.0 -42.6 131.7 2.3 18.7 8.8 48 47 A I + 0 0 5 -14,-0.3 -1,-0.1 1,-0.1 -10,-0.1 -0.778 46.3 158.2 -84.9 113.2 5.4 20.5 7.4 49 48 A K + 0 0 147 -2,-0.7 2,-0.4 1,-0.1 -1,-0.1 0.216 52.9 67.9-119.3 9.3 4.8 24.2 8.2 50 49 A E S >> S- 0 0 111 1,-0.1 4,-1.3 0, 0.0 3,-1.3 -0.999 74.4-133.7-133.7 135.0 8.4 25.5 8.0 51 50 A Q H 3> S+ 0 0 105 -2,-0.4 4,-2.2 1,-0.2 5,-0.2 0.874 104.4 60.2 -49.6 -43.3 10.7 25.8 5.0 52 51 A E H 3> S+ 0 0 156 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.763 101.0 53.2 -68.2 -20.2 13.6 24.2 6.9 53 52 A V H <> S+ 0 0 33 -3,-1.3 4,-2.5 2,-0.2 -1,-0.2 0.939 109.1 49.0 -74.9 -48.7 11.7 21.0 7.5 54 53 A V H X S+ 0 0 6 -4,-1.3 4,-2.3 2,-0.2 -2,-0.2 0.912 114.2 47.9 -42.7 -51.1 10.9 20.6 3.8 55 54 A D H X S+ 0 0 57 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.919 112.4 46.5 -66.8 -45.5 14.7 21.3 3.1 56 55 A K H X S+ 0 0 94 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.876 111.1 52.3 -65.3 -39.5 15.9 18.8 5.7 57 56 A V H X S+ 0 0 4 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.944 112.1 45.7 -61.9 -47.4 13.5 16.0 4.6 58 57 A M H X S+ 0 0 8 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.919 110.1 54.1 -62.7 -41.2 14.7 16.4 1.0 59 58 A E H < S+ 0 0 127 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.900 112.8 44.9 -58.5 -41.6 18.4 16.5 2.1 60 59 A T H < S+ 0 0 49 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.941 118.9 39.5 -67.4 -48.8 17.7 13.1 3.9 61 60 A L H < S+ 0 0 8 -4,-2.7 2,-2.3 1,-0.2 3,-0.2 0.758 91.9 90.7 -76.7 -26.3 15.8 11.4 1.1 62 61 A D >< + 0 0 26 -4,-2.7 3,-0.8 -5,-0.2 -1,-0.2 -0.414 49.2 163.0 -73.6 72.1 18.0 12.8 -1.8 63 62 A S T 3 S+ 0 0 102 -2,-2.3 -1,-0.2 1,-0.2 6,-0.1 0.818 71.2 45.1 -64.3 -38.8 20.4 9.9 -1.9 64 63 A D T 3 S- 0 0 93 4,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.500 108.4-123.8 -88.9 -2.0 22.0 10.5 -5.3 65 64 A G S < S+ 0 0 58 -3,-0.8 -2,-0.1 3,-0.1 -3,-0.1 0.793 70.2 127.8 73.8 36.2 22.3 14.2 -4.6 66 65 A D S S- 0 0 64 2,-0.4 3,-0.1 0, 0.0 -1,-0.1 0.285 79.3-107.8-107.8 8.3 20.4 15.7 -7.5 67 66 A G S S+ 0 0 43 1,-0.2 -37,-0.3 -5,-0.2 2,-0.3 0.388 90.3 80.0 86.8 -4.2 18.0 17.9 -5.5 68 67 A E S S- 0 0 41 -39,-0.1 2,-0.7 -7,-0.1 -2,-0.4 -0.847 77.3-117.6-132.4 165.9 14.9 15.8 -6.1 69 68 A C E -A 28 0A 0 -41,-3.1 -41,-3.0 -2,-0.3 -7,-0.1 -0.914 32.4-167.0-109.4 105.8 13.3 12.6 -4.8 70 69 A D E > -A 27 0A 28 -2,-0.7 4,-2.4 -43,-0.3 -43,-0.2 -0.166 40.2 -91.1 -80.5-179.7 13.1 9.9 -7.5 71 70 A F H > S+ 0 0 74 -45,-0.5 4,-2.2 1,-0.2 5,-0.1 0.865 126.1 52.1 -67.9 -35.2 11.0 6.8 -7.2 72 71 A Q H > S+ 0 0 158 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.923 112.8 45.3 -61.3 -46.3 13.8 4.7 -5.7 73 72 A E H > S+ 0 0 6 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.849 110.3 55.2 -66.6 -35.8 14.3 7.4 -3.1 74 73 A F H X S+ 0 0 8 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.918 105.5 51.4 -61.1 -44.2 10.6 7.6 -2.5 75 74 A M H X S+ 0 0 67 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.887 107.4 53.2 -62.6 -39.7 10.4 3.8 -1.8 76 75 A A H X S+ 0 0 48 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.888 107.8 51.5 -56.2 -42.0 13.2 4.2 0.7 77 76 A F H X S+ 0 0 2 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.937 110.7 47.9 -61.7 -46.7 11.1 6.9 2.4 78 77 A V H X S+ 0 0 25 -4,-2.4 4,-3.1 2,-0.2 5,-0.2 0.891 109.2 53.2 -58.9 -43.5 8.1 4.5 2.5 79 78 A A H X S+ 0 0 50 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.903 109.8 50.0 -56.7 -42.8 10.4 1.8 3.9 80 79 A M H X S+ 0 0 59 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.911 113.6 44.1 -63.0 -47.8 11.4 4.3 6.7 81 80 A I H X S+ 0 0 11 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.947 114.9 47.9 -60.1 -49.9 7.8 5.2 7.4 82 81 A T H X S+ 0 0 83 -4,-3.1 4,-0.7 1,-0.2 -2,-0.2 0.867 112.5 48.9 -67.1 -39.9 6.6 1.5 7.4 83 82 A T H >< S+ 0 0 84 -4,-2.4 3,-1.1 -5,-0.2 -1,-0.2 0.945 110.3 51.2 -59.8 -49.4 9.5 0.4 9.6 84 83 A A H >< S+ 0 0 8 -4,-2.2 3,-0.6 1,-0.2 -2,-0.2 0.802 96.8 71.3 -65.0 -25.9 8.9 3.2 12.1 85 84 A C H 3< S+ 0 0 22 -4,-1.6 3,-0.5 1,-0.3 2,-0.4 0.746 91.8 60.7 -64.4 -32.6 5.1 2.3 12.3 86 85 A H T << S+ 0 0 96 -3,-1.1 -1,-0.3 -4,-0.7 3,-0.2 -0.844 85.3 73.0-120.0 96.5 5.9 -0.9 14.2 87 86 A E S < S+ 0 0 114 -3,-0.6 -1,-0.3 -2,-0.4 2,-0.2 0.166 81.5 63.7-120.6 128.5 7.2 0.3 16.7 88 87 A F 0 0 134 -3,-0.5 5,-0.0 0, 0.0 0, 0.0 -0.189 360.0 360.0 -56.6 121.2 4.6 1.4 17.9 89 88 A F 0 0 189 -3,-0.2 -3,-0.1 -2,-0.2 -4,-0.0 -0.879 360.0 360.0 119.8 360.0 3.5 -2.2 18.1 90 !* 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 91 3 B T 0 0 75 0, 0.0 2,-0.3 0, 0.0 -48,-0.1 0.000 360.0 360.0 360.0 109.4 0.2 7.6 14.4 92 4 B K + 0 0 131 1,-0.2 -47,-0.2 -47,-0.1 -48,-0.1 -0.402 360.0 170.1 -67.7 120.9 2.9 10.3 14.6 93 5 B I - 0 0 7 -49,-3.4 -1,-0.2 -2,-0.3 -48,-0.1 -0.048 40.4-162.3-119.7 22.0 6.0 8.5 13.6 94 6 B D - 0 0 29 3,-0.1 3,-0.4 2,-0.1 2,-0.1 0.486 19.0 -65.6-105.1-165.2 7.9 11.6 13.3 95 7 B W S > S+ 0 0 30 1,-0.3 4,-4.1 4,-0.1 3,-0.2 -0.147 107.0 38.1-102.9 -23.5 10.4 13.7 12.5 96 8 B N T 4 S+ 0 0 157 2,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.506 112.0 65.2 -78.1 -3.3 13.9 13.1 13.9 97 9 B K T 4 S+ 0 0 115 -3,-0.4 -1,-0.2 2,-0.1 -2,-0.1 0.864 118.7 23.0 -82.3 -48.0 13.2 9.4 13.6 98 10 B I T 4 0 0 21 -3,-0.2 -2,-0.3 -5,-0.1 -1,-0.1 0.706 360.0 360.0 74.3-128.3 13.2 9.8 10.2 99 11 B L < 0 0 44 -4,-4.1 -2,-0.1 -38,-0.0 -42,-0.1 -0.929 360.0 360.0 115.6 360.0 15.2 13.1 9.8