==== 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 3GK2 . 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) . 6402.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 62 70.5 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 . 6 6.8 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 91 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 167.2 -5.1 -8.4 -2.9 2 2 A E H > + 0 0 143 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.810 360.0 54.2 -64.1 -32.8 -4.3 -5.7 -0.3 3 3 A L H > S+ 0 0 129 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.915 108.5 46.9 -68.0 -46.3 -0.6 -6.0 -1.1 4 4 A E H > S+ 0 0 130 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.848 110.9 53.0 -65.2 -35.7 -1.1 -5.5 -4.8 5 5 A K H X S+ 0 0 122 -4,-1.8 4,-1.3 1,-0.2 -1,-0.2 0.801 108.0 51.9 -66.2 -31.2 -3.4 -2.5 -4.0 6 6 A A H X S+ 0 0 50 -4,-1.2 4,-1.6 2,-0.2 -2,-0.2 0.846 106.8 52.9 -72.9 -36.9 -0.6 -1.1 -1.9 7 7 A V H X S+ 0 0 75 -4,-1.8 4,-1.3 2,-0.2 -2,-0.2 0.899 112.3 43.7 -64.1 -43.7 2.0 -1.4 -4.7 8 8 A V H X S+ 0 0 90 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.790 109.4 58.0 -74.6 -28.2 -0.2 0.5 -7.2 9 9 A A H X S+ 0 0 47 -4,-1.3 4,-2.3 2,-0.2 5,-0.2 0.869 104.4 51.3 -66.7 -39.2 -1.0 3.1 -4.5 10 10 A L H X S+ 0 0 51 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.900 112.7 45.6 -64.1 -42.5 2.7 3.9 -4.0 11 11 A I H X S+ 0 0 77 -4,-1.3 4,-1.7 2,-0.2 -2,-0.2 0.910 114.9 47.4 -65.4 -45.0 3.1 4.4 -7.8 12 12 A D H X S+ 0 0 94 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.909 111.0 48.4 -67.6 -45.5 -0.0 6.6 -8.1 13 13 A V H X S+ 0 0 33 -4,-2.3 4,-1.0 1,-0.2 5,-0.2 0.871 109.2 54.6 -66.5 -37.5 0.7 8.9 -5.2 14 14 A F H >X S+ 0 0 2 -4,-1.5 4,-3.0 -5,-0.2 3,-0.6 0.936 112.4 43.0 -57.0 -48.3 4.2 9.5 -6.4 15 15 A H H 3X S+ 0 0 82 -4,-1.7 4,-1.4 1,-0.2 -2,-0.2 0.772 102.5 67.0 -72.5 -28.8 3.0 10.6 -9.8 16 16 A Q H 3< S+ 0 0 94 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.837 119.2 23.3 -54.8 -34.5 0.1 12.7 -8.4 17 17 A Y H X< S+ 0 0 5 -4,-1.0 3,-1.3 -3,-0.6 4,-0.4 0.812 117.6 57.7-105.2 -40.3 2.8 15.0 -7.0 18 18 A S H 3< S+ 0 0 0 -4,-3.0 8,-0.4 1,-0.3 3,-0.4 0.833 103.9 55.4 -62.7 -34.0 6.0 14.5 -9.1 19 19 A G T 3< S+ 0 0 18 -4,-1.4 -1,-0.3 -5,-0.2 5,-0.1 0.307 84.7 86.3 -85.8 8.5 4.1 15.4 -12.3 20 20 A R S < S+ 0 0 129 -3,-1.3 2,-0.3 1,-0.2 -1,-0.2 0.940 99.7 4.5 -71.4 -49.9 3.0 18.8 -11.0 21 21 A E S S- 0 0 108 -3,-0.4 -1,-0.2 -4,-0.4 7,-0.2 -0.970 111.3 -19.6-141.6 152.0 6.0 20.9 -11.9 22 22 A G S S+ 0 0 64 -2,-0.3 2,-0.2 -3,-0.1 5,-0.0 -0.255 118.8 27.1 58.2-133.1 9.4 20.5 -13.7 23 23 A D S > S- 0 0 66 1,-0.2 3,-0.9 2,-0.1 -2,-0.3 -0.461 71.2-151.9 -61.1 124.0 10.6 17.0 -14.1 24 24 A K T 3 S+ 0 0 130 -2,-0.2 -1,-0.2 1,-0.2 -6,-0.1 0.513 92.1 51.4 -81.1 -4.8 7.5 14.8 -14.1 25 25 A H T 3 S+ 0 0 124 -7,-0.1 45,-0.5 -6,-0.1 2,-0.3 0.255 105.6 61.2-113.8 8.6 9.4 11.8 -12.7 26 26 A K S < S- 0 0 57 -3,-0.9 2,-0.6 -8,-0.4 43,-0.2 -0.970 75.3-124.9-135.8 151.3 10.9 13.6 -9.7 27 27 A L B -A 68 0A 0 41,-3.1 41,-2.8 -2,-0.3 2,-0.1 -0.862 22.5-158.9 -96.3 119.9 9.7 15.4 -6.6 28 28 A K > - 0 0 58 -2,-0.6 4,-2.6 39,-0.2 3,-0.4 -0.395 41.1 -88.0 -82.6 173.4 10.9 19.0 -6.0 29 29 A K H > S+ 0 0 89 1,-0.2 4,-2.1 37,-0.2 5,-0.1 0.876 127.1 45.6 -49.0 -50.7 10.8 20.6 -2.6 30 30 A S H > S+ 0 0 50 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.813 114.2 48.9 -68.7 -31.7 7.3 22.0 -2.9 31 31 A E H > S+ 0 0 2 -3,-0.4 4,-1.8 2,-0.2 -2,-0.2 0.877 110.8 49.5 -74.4 -40.5 5.9 18.7 -4.3 32 32 A L H X S+ 0 0 4 -4,-2.6 4,-2.2 2,-0.2 -2,-0.2 0.900 110.4 52.6 -61.5 -43.5 7.5 16.6 -1.6 33 33 A K H X S+ 0 0 66 -4,-2.1 4,-2.9 -5,-0.2 14,-0.2 0.927 109.0 47.2 -58.8 -49.8 6.0 19.0 1.1 34 34 A E H X S+ 0 0 69 -4,-1.7 4,-2.5 1,-0.2 5,-0.3 0.856 110.3 53.7 -63.8 -36.8 2.5 18.8 -0.2 35 35 A L H X S+ 0 0 3 -4,-1.8 4,-2.3 2,-0.2 5,-0.4 0.924 113.1 42.8 -61.3 -47.5 2.7 14.9 -0.4 36 36 A I H X S+ 0 0 5 -4,-2.2 4,-1.5 3,-0.2 8,-0.2 0.929 117.9 45.8 -63.5 -46.9 3.8 14.8 3.2 37 37 A N H < S+ 0 0 24 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.830 124.2 31.2 -68.0 -35.7 1.2 17.3 4.4 38 38 A N H < S+ 0 0 86 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.796 131.1 29.0 -92.6 -33.3 -1.7 15.9 2.5 39 39 A E H < S+ 0 0 92 -4,-2.3 -3,-0.2 -5,-0.3 -2,-0.2 0.553 123.8 40.9-111.4 -12.5 -1.0 12.1 2.4 40 40 A L >X + 0 0 28 -4,-1.5 4,-2.7 -5,-0.4 3,-0.9 -0.034 69.4 128.7-124.8 31.4 1.1 11.5 5.6 41 41 A S T 34 S+ 0 0 75 1,-0.3 5,-0.1 2,-0.2 -1,-0.1 0.622 76.8 46.2 -67.4 -15.9 -0.9 13.7 8.0 42 42 A H T 34 S+ 0 0 176 -3,-0.1 -1,-0.3 3,-0.1 3,-0.1 0.620 118.6 38.9 -96.6 -20.3 -1.3 10.8 10.5 43 43 A F T <4 S+ 0 0 134 -3,-0.9 2,-0.3 1,-0.2 -2,-0.2 0.757 118.6 36.7-100.3 -30.5 2.3 9.6 10.4 44 44 A L S < S- 0 0 67 -4,-2.7 -1,-0.2 -8,-0.2 2,-0.1 -0.908 82.8-103.7-127.9 150.1 4.2 12.9 10.2 45 45 A E - 0 0 181 -2,-0.3 2,-0.1 1,-0.1 -3,-0.1 -0.433 50.3 -96.7 -63.6 141.3 4.0 16.4 11.6 46 46 A E - 0 0 121 -5,-0.1 2,-0.6 -2,-0.1 -1,-0.1 -0.412 36.9-124.7 -60.8 131.4 2.7 19.0 9.2 47 47 A I + 0 0 13 -14,-0.2 -1,-0.1 1,-0.1 -10,-0.1 -0.749 45.6 154.3 -83.5 117.4 5.7 20.9 7.6 48 48 A K + 0 0 163 -2,-0.6 2,-0.4 1,-0.0 -1,-0.1 0.447 50.9 70.7-122.5 -8.8 5.2 24.6 8.2 49 49 A E S >> S- 0 0 130 1,-0.1 4,-1.4 0, 0.0 3,-0.7 -0.905 72.1-134.8-117.3 144.4 8.8 26.0 8.0 50 50 A Q H 3> S+ 0 0 112 -2,-0.4 4,-2.3 1,-0.2 5,-0.1 0.836 105.2 58.2 -62.4 -35.9 11.1 26.3 5.0 51 51 A E H 3> S+ 0 0 154 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.726 103.3 53.0 -72.1 -20.8 14.1 24.8 6.9 52 52 A V H <> S+ 0 0 62 -3,-0.7 4,-2.2 2,-0.2 -1,-0.2 0.858 108.9 49.9 -76.3 -39.1 12.1 21.6 7.6 53 53 A V H X S+ 0 0 6 -4,-1.4 4,-1.9 2,-0.2 -2,-0.2 0.922 113.6 46.5 -59.6 -46.9 11.4 21.3 3.8 54 54 A D H X S+ 0 0 60 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.873 113.1 47.8 -65.0 -41.7 15.1 21.8 3.1 55 55 A K H X S+ 0 0 124 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.883 110.2 51.7 -69.1 -40.4 16.3 19.3 5.7 56 56 A V H X S+ 0 0 36 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.915 111.5 46.9 -63.1 -45.5 13.8 16.6 4.6 57 57 A M H X S+ 0 0 6 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.898 109.9 54.3 -61.9 -42.0 14.9 16.9 1.0 58 58 A E H < S+ 0 0 127 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.889 110.7 46.7 -57.5 -42.0 18.6 16.8 2.1 59 59 A T H < S+ 0 0 85 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.869 118.3 39.9 -68.2 -40.3 17.9 13.6 4.0 60 60 A L H < S+ 0 0 11 -4,-2.0 2,-1.6 -5,-0.1 -2,-0.2 0.746 91.5 92.0 -83.7 -25.8 16.0 11.9 1.1 61 61 A D < + 0 0 29 -4,-2.5 -1,-0.1 1,-0.2 7,-0.1 -0.545 47.0 165.0 -76.5 87.1 18.3 13.1 -1.7 62 62 A S S S+ 0 0 97 -2,-1.6 -1,-0.2 1,-0.2 6,-0.1 0.915 74.3 40.3 -72.0 -48.0 20.7 10.2 -2.0 63 63 A D S S- 0 0 100 1,-0.0 -1,-0.2 0, 0.0 -2,-0.1 0.633 108.2-124.2 -80.2 -14.4 22.4 10.9 -5.3 64 64 A G + 0 0 57 3,-0.2 -2,-0.1 -6,-0.1 -3,-0.0 0.888 67.8 131.0 77.9 43.8 22.4 14.7 -4.6 65 65 A D S S- 0 0 67 2,-0.4 3,-0.1 0, 0.0 -1,-0.0 0.265 77.9-108.1-107.0 7.6 20.6 16.2 -7.6 66 66 A G S S+ 0 0 41 1,-0.2 2,-0.2 -9,-0.1 -37,-0.2 0.262 90.4 77.1 89.4 -11.6 18.3 18.4 -5.4 67 67 A E S S- 0 0 48 -39,-0.1 2,-0.6 -7,-0.1 -2,-0.4 -0.784 78.6-113.3-127.1 168.8 15.1 16.3 -6.0 68 68 A C B -A 27 0A 0 -41,-2.8 -41,-3.1 -2,-0.2 -7,-0.1 -0.911 32.2-167.8-107.9 109.6 13.5 13.1 -4.9 69 69 A D > - 0 0 32 -2,-0.6 4,-2.1 -43,-0.2 -43,-0.2 -0.180 40.9 -89.7 -82.8-176.8 13.2 10.4 -7.6 70 70 A F H > S+ 0 0 76 -45,-0.5 4,-2.2 2,-0.2 5,-0.1 0.873 125.7 51.9 -65.8 -40.3 11.1 7.2 -7.4 71 71 A Q H > S+ 0 0 157 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.904 112.7 46.1 -60.5 -43.8 13.9 5.1 -5.9 72 72 A E H > S+ 0 0 4 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.837 110.0 54.1 -69.4 -34.2 14.5 7.7 -3.2 73 73 A F H X S+ 0 0 8 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.891 106.9 51.8 -63.9 -40.8 10.7 7.9 -2.6 74 74 A M H X S+ 0 0 73 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.849 108.5 50.7 -63.7 -36.7 10.7 4.1 -2.1 75 75 A A H X S+ 0 0 44 -4,-1.5 4,-1.6 2,-0.2 -1,-0.2 0.841 109.4 51.5 -67.8 -35.6 13.5 4.4 0.5 76 76 A F H X S+ 0 0 16 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.915 109.8 48.7 -64.5 -46.6 11.4 7.1 2.2 77 77 A V H X S+ 0 0 27 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.914 109.0 53.7 -59.2 -44.5 8.4 4.8 2.3 78 78 A A H X S+ 0 0 51 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.862 107.1 52.2 -57.5 -39.0 10.6 2.0 3.7 79 79 A M H X S+ 0 0 103 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.912 111.8 44.5 -62.5 -46.8 11.7 4.4 6.5 80 80 A I H X S+ 0 0 24 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.890 113.0 50.9 -66.8 -42.6 8.2 5.3 7.6 81 81 A T H X S+ 0 0 86 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.875 112.3 47.0 -63.3 -40.3 7.0 1.6 7.4 82 82 A T H X S+ 0 0 70 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.870 111.5 50.9 -69.1 -39.1 10.0 0.5 9.6 83 83 A A H X S+ 0 0 62 -4,-2.1 4,-0.6 2,-0.2 -2,-0.2 0.856 114.1 44.4 -65.7 -37.0 9.3 3.4 12.1 84 84 A C H X S+ 0 0 52 -4,-2.1 4,-0.5 2,-0.2 -2,-0.2 0.836 111.4 54.4 -75.2 -36.6 5.6 2.3 12.3 85 85 A H H >< S+ 0 0 148 -4,-2.0 3,-1.3 1,-0.2 -2,-0.2 0.940 109.2 46.5 -58.7 -50.9 6.6 -1.4 12.6 86 86 A E H 3< S+ 0 0 144 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.649 97.0 73.1 -72.0 -18.0 8.9 -0.8 15.5 87 87 A F H 3< 0 0 163 -4,-0.6 -1,-0.3 -5,-0.2 -2,-0.2 0.775 360.0 360.0 -63.6 -27.6 6.3 1.4 17.3 88 88 A F << 0 0 193 -3,-1.3 -3,-0.1 -4,-0.5 -2,-0.1 0.390 360.0 360.0-114.6 360.0 4.4 -1.9 17.9