==== 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 09-MAR-09 3GK1 . COMPND 2 MOLECULE: PROTEIN S100-B; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR T.H.CHARPENTIER,D.J.WEBER,E.A.TOTH . 88 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6283.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 63 71.6 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 2.3 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 . 7 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 50 56.8 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 0 1 1 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 1 A S > 0 0 90 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 168.9 -5.2 -8.5 -3.0 2 2 A E H > + 0 0 144 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.804 360.0 54.6 -62.4 -32.8 -4.5 -5.8 -0.4 3 3 A L H > S+ 0 0 130 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.936 108.1 47.5 -66.9 -48.2 -0.7 -6.1 -1.1 4 4 A E H > S+ 0 0 133 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.897 110.1 55.5 -58.3 -38.3 -1.2 -5.5 -4.9 5 5 A K H X S+ 0 0 125 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.905 107.3 48.2 -57.5 -45.2 -3.5 -2.6 -3.9 6 6 A A H X S+ 0 0 48 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.890 108.3 54.8 -63.0 -46.0 -0.7 -1.1 -1.8 7 7 A V H X S+ 0 0 73 -4,-2.5 4,-1.7 2,-0.2 -2,-0.2 0.926 111.8 43.1 -53.6 -47.0 1.9 -1.5 -4.7 8 8 A V H X S+ 0 0 95 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.835 110.5 56.3 -76.3 -27.6 -0.4 0.5 -7.1 9 9 A A H X S+ 0 0 53 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.888 105.6 51.6 -62.6 -41.1 -1.2 3.1 -4.4 10 10 A L H X S+ 0 0 48 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.943 113.8 43.9 -60.3 -49.1 2.6 3.8 -4.0 11 11 A I H X S+ 0 0 84 -4,-1.7 4,-1.8 1,-0.2 -2,-0.2 0.958 114.9 49.7 -57.4 -50.0 3.0 4.2 -7.8 12 12 A D H X S+ 0 0 97 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.909 109.9 47.6 -64.5 -43.6 -0.1 6.4 -8.1 13 13 A V H X S+ 0 0 27 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.904 109.8 52.6 -66.1 -42.6 0.6 8.8 -5.2 14 14 A F H X S+ 0 0 2 -4,-1.8 4,-3.2 -5,-0.3 5,-0.2 0.887 112.3 48.5 -55.3 -40.3 4.2 9.5 -6.4 15 15 A H H X S+ 0 0 80 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.880 104.7 53.7 -77.1 -33.2 2.9 10.3 -9.8 16 16 A Q H < S+ 0 0 90 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.905 120.3 36.1 -65.7 -33.3 0.1 12.6 -8.8 17 17 A Y H >< S+ 0 0 5 -4,-1.8 3,-1.2 -5,-0.2 4,-0.3 0.914 115.5 50.6 -84.7 -42.7 2.7 14.6 -6.9 18 18 A S H >< S+ 0 0 0 -4,-3.2 3,-0.6 1,-0.3 8,-0.4 0.851 105.1 57.5 -67.1 -35.9 5.8 14.3 -9.1 19 19 A G T 3< S+ 0 0 20 -4,-1.6 -1,-0.3 -5,-0.2 5,-0.1 0.465 81.5 89.5 -75.5 -2.4 4.1 15.3 -12.3 20 20 A R T < S+ 0 0 127 -3,-1.2 2,-0.3 1,-0.2 -1,-0.2 0.925 98.7 0.5 -60.7 -49.9 2.9 18.7 -11.0 21 21 A E S < S- 0 0 102 -3,-0.6 7,-0.2 -4,-0.3 5,-0.2 -0.979 111.9 -14.7-145.3 154.5 5.9 20.8 -12.1 22 22 A G S S+ 0 0 59 -2,-0.3 2,-0.3 -3,-0.1 5,-0.0 -0.270 119.2 26.9 56.2-136.4 9.3 20.5 -13.8 23 23 A D S > S- 0 0 60 1,-0.2 3,-1.6 2,-0.1 -2,-0.2 -0.418 70.4-152.4 -57.4 115.8 10.5 16.9 -14.2 24 24 A K T 3 S+ 0 0 121 -2,-0.3 -1,-0.2 1,-0.3 -5,-0.1 0.544 93.5 53.9 -74.4 -5.7 7.3 14.8 -14.3 25 25 A H T 3 S+ 0 0 126 -7,-0.1 45,-0.4 -6,-0.1 2,-0.3 0.316 104.5 59.6-108.5 6.2 9.3 11.9 -12.9 26 26 A K S < S- 0 0 59 -3,-1.6 2,-0.6 -8,-0.4 43,-0.2 -0.975 73.6-125.3-139.0 151.9 10.7 13.6 -9.8 27 27 A L B -A 68 0A 0 41,-2.9 41,-2.7 -2,-0.3 -9,-0.1 -0.852 24.3-159.5 -94.7 114.7 9.5 15.3 -6.7 28 28 A K > - 0 0 57 -2,-0.6 4,-2.6 39,-0.2 5,-0.3 -0.350 42.1 -88.2 -81.4 176.3 10.9 18.9 -6.2 29 29 A K H > S+ 0 0 85 37,-0.2 4,-2.2 1,-0.2 5,-0.1 0.863 126.7 48.1 -56.7 -43.5 10.8 20.4 -2.7 30 30 A S H > S+ 0 0 50 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.861 113.5 48.1 -68.0 -36.3 7.3 21.9 -3.0 31 31 A E H > S+ 0 0 2 -3,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.901 111.7 49.3 -67.8 -46.0 5.8 18.7 -4.4 32 32 A L H X S+ 0 0 4 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.909 110.9 52.0 -54.4 -45.5 7.5 16.6 -1.6 33 33 A K H X S+ 0 0 70 -4,-2.2 4,-2.5 -5,-0.3 14,-0.3 0.926 110.2 46.6 -62.4 -43.2 6.1 19.0 1.0 34 34 A E H X S+ 0 0 66 -4,-1.9 4,-2.7 2,-0.2 5,-0.4 0.890 110.1 53.8 -66.7 -40.8 2.5 18.8 -0.3 35 35 A L H X S+ 0 0 3 -4,-2.3 4,-2.8 2,-0.2 5,-0.4 0.955 112.5 43.8 -56.0 -53.6 2.7 14.9 -0.5 36 36 A I H X S+ 0 0 5 -4,-2.3 4,-1.4 1,-0.2 8,-0.2 0.914 117.8 45.0 -60.2 -45.9 3.8 14.7 3.2 37 37 A N H < S+ 0 0 24 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.851 124.3 31.3 -66.6 -39.0 1.2 17.3 4.4 38 38 A N H < S+ 0 0 81 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.789 131.1 30.3 -89.3 -32.6 -1.8 16.0 2.4 39 39 A E H < S+ 0 0 94 -4,-2.8 -3,-0.2 -5,-0.4 -2,-0.2 0.481 122.5 40.7-112.3 -8.6 -1.0 12.3 2.4 40 40 A L >X + 0 0 32 -4,-1.4 4,-2.6 -5,-0.4 3,-1.0 0.026 66.5 130.8-129.5 32.7 1.0 11.5 5.6 41 41 A S T 34 S+ 0 0 76 1,-0.3 5,-0.2 2,-0.2 -1,-0.1 0.566 75.9 47.4 -68.6 -11.0 -0.9 13.6 8.2 42 42 A H T 34 S+ 0 0 178 -3,-0.1 -1,-0.3 3,-0.1 3,-0.1 0.665 118.9 37.0 -99.1 -20.1 -1.2 10.8 10.7 43 43 A F T <4 S+ 0 0 125 -3,-1.0 2,-0.3 1,-0.2 -2,-0.2 0.757 118.3 39.9 -99.2 -32.3 2.4 9.6 10.5 44 44 A L S < S- 0 0 60 -4,-2.6 -1,-0.2 -8,-0.2 2,-0.2 -0.918 83.1-105.9-126.8 148.5 4.4 12.8 10.2 45 45 A E - 0 0 183 -2,-0.3 -3,-0.1 1,-0.1 -4,-0.0 -0.462 50.2 -96.7 -66.7 135.0 4.2 16.3 11.6 46 46 A E - 0 0 119 -2,-0.2 2,-0.6 -5,-0.2 -1,-0.1 -0.316 37.6-126.5 -50.6 130.3 2.8 19.0 9.2 47 47 A I + 0 0 12 -14,-0.3 -1,-0.1 1,-0.1 -10,-0.1 -0.770 44.8 154.1 -88.3 116.9 5.8 20.8 7.5 48 48 A K + 0 0 158 -2,-0.6 2,-0.4 1,-0.0 -1,-0.1 0.358 50.8 72.4-118.6 -3.6 5.3 24.6 8.0 49 49 A E >> - 0 0 123 1,-0.1 4,-1.7 0, 0.0 3,-0.8 -0.949 69.9-137.3-123.9 142.2 8.9 25.8 7.8 50 50 A Q H 3> S+ 0 0 119 -2,-0.4 4,-2.7 1,-0.3 5,-0.2 0.854 104.8 60.4 -64.8 -36.7 11.3 26.1 4.8 51 51 A E H 3> S+ 0 0 151 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.785 105.1 48.7 -64.3 -24.3 14.2 24.8 6.8 52 52 A V H <> S+ 0 0 63 -3,-0.8 4,-2.5 2,-0.2 -2,-0.2 0.900 110.2 49.9 -81.4 -42.9 12.3 21.5 7.4 53 53 A V H X S+ 0 0 12 -4,-1.7 4,-2.3 2,-0.2 5,-0.2 0.939 114.0 47.9 -49.2 -53.2 11.4 21.2 3.7 54 54 A D H X S+ 0 0 58 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.881 114.2 44.8 -58.7 -47.0 15.1 21.7 3.0 55 55 A K H X S+ 0 0 106 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.825 110.8 53.5 -67.8 -36.9 16.3 19.2 5.6 56 56 A V H X S+ 0 0 34 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.945 112.6 43.7 -66.0 -48.3 13.8 16.5 4.6 57 57 A M H X S+ 0 0 6 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.869 109.7 57.0 -61.5 -40.0 14.8 16.6 0.9 58 58 A E H < S+ 0 0 131 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.894 110.5 45.9 -58.6 -38.9 18.5 16.7 2.0 59 59 A T H < S+ 0 0 86 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.878 117.3 41.0 -70.3 -41.6 17.9 13.4 3.8 60 60 A L H < S+ 0 0 9 -4,-1.9 2,-1.7 1,-0.1 -2,-0.2 0.719 91.9 92.4 -80.8 -21.3 15.9 11.7 1.0 61 61 A D >< + 0 0 26 -4,-2.1 3,-0.5 1,-0.2 -1,-0.1 -0.530 45.7 164.1 -84.2 78.8 18.2 12.9 -1.8 62 62 A S T 3 S+ 0 0 103 -2,-1.7 -1,-0.2 1,-0.2 6,-0.1 0.805 73.5 42.8 -67.1 -38.8 20.7 10.1 -2.1 63 63 A D T 3 S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.450 107.1-122.5 -93.6 -3.3 22.2 10.8 -5.5 64 64 A G < + 0 0 59 -3,-0.5 -2,-0.1 3,-0.1 -3,-0.1 0.628 69.8 127.8 80.2 18.1 22.5 14.6 -4.8 65 65 A D S S- 0 0 69 2,-0.3 3,-0.1 1,-0.0 -1,-0.1 0.318 78.7-109.9 -88.9 7.3 20.4 16.1 -7.7 66 66 A G S S+ 0 0 40 1,-0.2 2,-0.3 -5,-0.1 -37,-0.2 0.388 88.9 79.2 83.9 -6.9 18.2 18.3 -5.4 67 67 A E S S- 0 0 47 -39,-0.1 2,-0.7 -7,-0.1 -2,-0.3 -0.857 78.6-113.0-131.2 167.8 15.0 16.2 -6.1 68 68 A C B -A 27 0A 0 -41,-2.7 -41,-2.9 -2,-0.3 -7,-0.1 -0.897 33.1-168.9-102.2 108.0 13.4 13.0 -5.0 69 69 A D > - 0 0 37 -2,-0.7 4,-2.4 -43,-0.2 5,-0.2 -0.230 40.8 -87.8 -84.1-177.5 13.1 10.3 -7.7 70 70 A F H > S+ 0 0 63 -45,-0.4 4,-2.3 1,-0.2 5,-0.1 0.873 125.3 49.5 -64.3 -42.3 11.1 7.1 -7.5 71 71 A Q H > S+ 0 0 141 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.852 113.1 48.6 -61.5 -38.6 13.8 4.9 -5.9 72 72 A E H > S+ 0 0 10 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.845 108.9 52.6 -69.6 -39.4 14.3 7.6 -3.3 73 73 A F H X S+ 0 0 6 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.923 107.6 53.5 -59.8 -43.2 10.6 7.8 -2.7 74 74 A M H X S+ 0 0 62 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.841 107.5 49.6 -59.9 -39.1 10.6 4.1 -2.1 75 75 A A H X S+ 0 0 46 -4,-1.4 4,-1.5 2,-0.2 -1,-0.2 0.841 109.7 52.2 -67.0 -37.3 13.4 4.3 0.5 76 76 A F H X S+ 0 0 15 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.927 109.2 49.3 -62.0 -48.4 11.4 7.1 2.2 77 77 A V H X S+ 0 0 25 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.940 108.9 53.0 -54.2 -48.9 8.3 4.7 2.3 78 78 A A H X S+ 0 0 51 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.842 107.7 52.4 -57.4 -36.3 10.5 1.9 3.7 79 79 A M H X S+ 0 0 95 -4,-1.5 4,-2.1 2,-0.2 -1,-0.2 0.896 111.1 44.6 -65.3 -43.6 11.6 4.3 6.5 80 80 A I H X S+ 0 0 22 -4,-1.9 4,-3.0 2,-0.2 5,-0.2 0.904 113.7 50.7 -69.1 -43.0 8.1 5.2 7.6 81 81 A T H X S+ 0 0 81 -4,-2.5 4,-3.5 2,-0.2 -2,-0.2 0.896 111.6 47.3 -60.7 -42.4 6.9 1.6 7.4 82 82 A T H X S+ 0 0 72 -4,-1.9 4,-1.6 -5,-0.2 -2,-0.2 0.923 113.0 49.2 -66.4 -42.9 9.8 0.4 9.6 83 83 A A H X S+ 0 0 60 -4,-2.1 4,-0.9 2,-0.2 -2,-0.2 0.915 117.0 41.3 -61.7 -45.5 9.1 3.3 12.1 84 84 A C H >X S+ 0 0 43 -4,-3.0 4,-0.9 1,-0.2 3,-0.7 0.922 110.4 60.0 -66.2 -42.2 5.4 2.4 12.2 85 85 A H H 3< S+ 0 0 141 -4,-3.5 -2,-0.2 1,-0.2 -1,-0.2 0.813 112.7 36.6 -54.9 -35.0 6.3 -1.4 12.2 86 86 A E H 3< S+ 0 0 137 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.509 95.8 76.7-107.7 -2.8 8.2 -1.1 15.4 87 87 A F H << 0 0 168 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.816 360.0 360.0 -59.1 -30.1 6.2 1.5 17.3 88 88 A F < 0 0 187 -4,-0.9 0, 0.0 -3,-0.1 0, 0.0 -0.587 360.0 360.0-108.6 360.0 3.9 -1.6 17.7