==== 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 3GK4 . COMPND 2 MOLECULE: PROTEIN S100-B; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR T.H.CHARPENTIER,D.J.WEBER,E.A.TOTH . 90 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6309.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 62 68.9 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 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 51 56.7 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 0 1 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 X M 0 0 137 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 121.3 6.5 7.5 -6.3 2 1 X S > - 0 0 58 1,-0.1 4,-2.6 4,-0.0 5,-0.2 -0.175 360.0 -97.8 -71.0 168.3 5.3 8.3 -2.8 3 2 X E H > S+ 0 0 146 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.858 125.1 51.5 -53.5 -41.3 4.5 5.6 -0.1 4 3 X L H > S+ 0 0 129 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.901 109.5 49.7 -64.7 -43.7 0.7 5.9 -0.9 5 4 X E H > S+ 0 0 107 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.943 109.8 50.9 -63.4 -42.2 1.4 5.4 -4.6 6 5 X K H X S+ 0 0 97 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.873 108.5 52.8 -55.7 -39.1 3.5 2.4 -3.8 7 6 X A H X S+ 0 0 46 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.935 107.7 50.7 -68.0 -44.3 0.6 1.1 -1.7 8 7 X V H X S+ 0 0 71 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.933 113.0 46.3 -53.9 -50.1 -1.8 1.5 -4.7 9 8 X V H X S+ 0 0 66 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.887 110.1 53.0 -61.0 -42.4 0.6 -0.4 -7.0 10 9 X A H X S+ 0 0 53 -4,-2.5 4,-3.3 2,-0.2 5,-0.3 0.891 106.1 54.3 -60.4 -41.1 1.2 -3.2 -4.4 11 10 X L H X S+ 0 0 44 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.948 113.5 40.8 -60.3 -49.9 -2.6 -3.7 -4.1 12 11 X I H X S+ 0 0 84 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.916 117.0 50.9 -59.8 -43.1 -3.0 -4.2 -7.8 13 12 X D H X S+ 0 0 79 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.917 110.9 45.2 -67.6 -49.2 0.2 -6.3 -8.0 14 13 X V H X S+ 0 0 26 -4,-3.3 4,-2.0 1,-0.2 5,-0.2 0.925 111.4 53.1 -63.8 -42.7 -0.7 -8.7 -5.2 15 14 X F H X S+ 0 0 2 -4,-1.9 4,-2.8 -5,-0.3 -1,-0.2 0.889 112.7 44.3 -60.4 -39.3 -4.2 -9.3 -6.4 16 15 X H H X S+ 0 0 86 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.887 106.8 58.6 -75.4 -36.6 -3.0 -10.1 -9.9 17 16 X Q H < S+ 0 0 108 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.949 118.4 32.4 -53.8 -49.2 -0.2 -12.4 -8.8 18 17 X Y H >< S+ 0 0 6 -4,-2.0 3,-1.4 1,-0.2 4,-0.4 0.919 117.3 52.2 -80.7 -39.5 -2.7 -14.5 -6.9 19 18 X S H 3< S+ 0 0 0 -4,-2.8 8,-0.5 1,-0.3 3,-0.4 0.808 103.4 58.6 -70.5 -31.5 -5.8 -14.2 -9.2 20 19 X G T 3< S+ 0 0 23 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.1 0.390 83.9 86.0 -79.9 3.4 -4.0 -15.2 -12.3 21 20 X R S < S+ 0 0 123 -3,-1.4 2,-0.3 1,-0.2 -1,-0.2 0.974 98.6 1.3 -62.9 -54.0 -2.9 -18.6 -11.0 22 21 X E S S- 0 0 98 -3,-0.4 5,-0.2 -4,-0.4 -1,-0.2 -0.922 107.7 -17.7-142.3 158.4 -6.0 -20.6 -11.8 23 22 X G S S+ 0 0 56 -2,-0.3 2,-0.2 -3,-0.1 5,-0.0 -0.140 120.3 24.7 48.3-136.6 -9.4 -20.5 -13.5 24 23 X D S > S- 0 0 71 1,-0.2 3,-1.1 2,-0.1 -2,-0.3 -0.379 74.4-154.1 -58.9 123.6 -10.8 -17.0 -13.9 25 24 X K T 3 S+ 0 0 127 1,-0.3 -1,-0.2 -2,-0.2 -2,-0.1 0.384 89.0 52.7 -93.1 6.2 -7.6 -14.9 -14.0 26 25 X H T 3 S+ 0 0 129 -7,-0.1 45,-0.4 -6,-0.1 2,-0.3 0.147 106.1 62.3-116.1 12.2 -9.3 -11.7 -12.7 27 26 X K S < S- 0 0 49 -3,-1.1 2,-0.6 -8,-0.5 43,-0.2 -0.987 78.1-124.4-135.8 151.1 -10.8 -13.4 -9.6 28 27 X L B -A 69 0A 0 41,-3.1 41,-2.8 -2,-0.3 -9,-0.1 -0.845 24.3-158.2 -90.1 116.3 -9.4 -15.1 -6.6 29 28 X K > - 0 0 47 -2,-0.6 4,-2.4 39,-0.2 5,-0.2 -0.354 41.5 -89.9 -78.4 173.8 -10.8 -18.7 -6.1 30 29 X K H > S+ 0 0 78 37,-0.3 4,-2.5 1,-0.2 5,-0.2 0.909 126.7 49.4 -55.9 -46.6 -10.6 -20.1 -2.6 31 30 X S H > S+ 0 0 50 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.880 113.4 46.9 -61.5 -38.4 -7.1 -21.7 -3.0 32 31 X E H > S+ 0 0 1 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.897 112.6 49.6 -67.7 -40.6 -5.7 -18.5 -4.4 33 32 X L H X S+ 0 0 3 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.915 109.8 52.2 -64.2 -45.2 -7.3 -16.4 -1.6 34 33 X K H X S+ 0 0 74 -4,-2.5 4,-3.1 -5,-0.2 14,-0.3 0.933 111.6 45.1 -54.7 -49.9 -5.9 -18.8 1.0 35 34 X E H X S+ 0 0 70 -4,-1.9 4,-3.0 2,-0.2 5,-0.4 0.889 110.9 54.3 -65.7 -37.0 -2.3 -18.6 -0.3 36 35 X L H X S+ 0 0 3 -4,-2.2 4,-2.4 2,-0.2 5,-0.5 0.949 113.8 41.6 -60.8 -49.9 -2.6 -14.8 -0.6 37 36 X I H X S+ 0 0 3 -4,-2.7 4,-1.5 1,-0.2 8,-0.2 0.926 118.0 46.9 -63.0 -45.8 -3.7 -14.6 3.1 38 37 X N H < S+ 0 0 24 -4,-3.1 -2,-0.2 -5,-0.2 -1,-0.2 0.860 123.0 31.4 -62.8 -43.4 -1.1 -17.2 4.2 39 38 X N H < S+ 0 0 81 -4,-3.0 -2,-0.2 -5,-0.2 -3,-0.2 0.790 131.8 28.3 -86.5 -33.7 1.9 -15.7 2.3 40 39 X E H < S+ 0 0 96 -4,-2.4 -3,-0.2 -5,-0.4 -2,-0.2 0.520 122.8 42.6-113.5 -15.7 1.1 -12.0 2.3 41 40 X L >X + 0 0 29 -4,-1.5 4,-3.1 -5,-0.5 3,-1.7 0.073 69.3 124.9-118.9 27.5 -0.9 -11.3 5.4 42 41 X S T 34 S+ 0 0 71 1,-0.3 5,-0.1 2,-0.2 -1,-0.1 0.607 75.5 49.4 -67.4 -16.7 1.0 -13.5 8.0 43 42 X H T 34 S+ 0 0 175 -3,-0.1 -1,-0.3 3,-0.1 3,-0.1 0.550 120.8 34.3 -95.0 -9.9 1.5 -10.6 10.4 44 43 X F T <4 S+ 0 0 127 -3,-1.7 2,-0.3 1,-0.2 -2,-0.2 0.738 117.5 40.1-112.6 -34.7 -2.1 -9.5 10.4 45 44 X L S < S- 0 0 62 -4,-3.1 -1,-0.2 -8,-0.2 3,-0.1 -0.938 83.9-102.0-126.3 147.6 -4.2 -12.7 10.0 46 45 X E - 0 0 182 -2,-0.3 -3,-0.1 1,-0.1 2,-0.1 -0.313 49.9 -98.6 -60.9 136.5 -4.0 -16.2 11.4 47 46 X E - 0 0 117 -5,-0.1 2,-0.6 1,-0.1 -1,-0.1 -0.412 38.4-124.5 -54.3 134.9 -2.6 -18.8 9.0 48 47 X I + 0 0 10 -14,-0.3 -1,-0.1 1,-0.1 -10,-0.1 -0.792 42.4 160.7 -89.6 119.9 -5.5 -20.6 7.4 49 48 X K + 0 0 162 -2,-0.6 2,-0.4 1,-0.1 -1,-0.1 0.247 51.3 63.9-121.6 8.6 -5.1 -24.4 7.9 50 49 X E S >> S- 0 0 113 1,-0.1 4,-1.9 0, 0.0 3,-0.8 -0.999 71.1-131.1-144.2 140.6 -8.6 -25.7 7.4 51 50 X Q H 3> S+ 0 0 117 -2,-0.4 4,-2.9 1,-0.2 5,-0.2 0.852 107.1 58.3 -58.4 -38.8 -11.1 -25.9 4.7 52 51 X E H 3> S+ 0 0 146 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.853 107.2 47.2 -66.7 -28.0 -14.0 -24.5 6.8 53 52 X V H <> S+ 0 0 61 -3,-0.8 4,-2.7 2,-0.2 5,-0.2 0.922 111.4 50.4 -74.7 -43.4 -12.0 -21.3 7.5 54 53 X V H X S+ 0 0 8 -4,-1.9 4,-2.5 1,-0.2 5,-0.2 0.954 113.4 48.0 -52.1 -52.8 -11.2 -20.9 3.8 55 54 X D H X S+ 0 0 65 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.920 112.4 47.1 -55.9 -49.4 -14.9 -21.4 3.1 56 55 X K H X S+ 0 0 116 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.882 111.6 50.1 -64.6 -42.3 -16.0 -18.9 5.7 57 56 X V H X S+ 0 0 36 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.946 113.3 45.7 -62.1 -50.3 -13.6 -16.2 4.7 58 57 X M H X S+ 0 0 7 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.924 110.8 54.4 -56.4 -45.8 -14.7 -16.5 1.0 59 58 X E H < S+ 0 0 127 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.900 111.5 46.5 -51.6 -43.3 -18.3 -16.5 2.2 60 59 X T H < S+ 0 0 85 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.920 117.3 39.8 -66.2 -44.9 -17.6 -13.2 4.0 61 60 X L H < S+ 0 0 5 -4,-2.5 2,-1.8 1,-0.2 -2,-0.2 0.692 92.4 91.0 -81.6 -20.2 -15.8 -11.5 1.1 62 61 X D >< + 0 0 23 -4,-2.0 3,-1.1 -5,-0.2 -1,-0.2 -0.503 45.0 163.6 -85.5 74.1 -18.0 -12.7 -1.7 63 62 X S T 3 S+ 0 0 105 -2,-1.8 -1,-0.2 1,-0.3 6,-0.1 0.798 76.1 47.2 -63.0 -34.7 -20.6 -9.9 -1.8 64 63 X D T 3 S- 0 0 88 4,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.462 105.0-130.3 -90.8 0.8 -22.0 -10.9 -5.3 65 64 X G < + 0 0 60 -3,-1.1 -2,-0.1 -6,-0.1 -3,-0.1 0.732 66.5 129.2 64.8 26.2 -22.2 -14.6 -4.3 66 65 X D S S- 0 0 63 2,-0.3 -1,-0.1 0, 0.0 3,-0.1 0.341 80.2-107.2 -93.0 4.3 -20.4 -16.0 -7.3 67 66 X G S S+ 0 0 40 1,-0.2 -37,-0.3 -5,-0.1 2,-0.2 0.324 89.7 75.0 94.6 -10.5 -18.0 -18.1 -5.2 68 67 X E S S- 0 0 42 -39,-0.1 2,-0.6 -7,-0.1 -2,-0.3 -0.788 79.1-111.0-133.3 170.5 -14.8 -16.1 -5.8 69 68 X C B -A 28 0A 0 -41,-2.8 -41,-3.1 -2,-0.2 -7,-0.1 -0.923 34.0-165.6-109.3 108.9 -13.3 -12.8 -4.8 70 69 X D > - 0 0 37 -2,-0.6 4,-2.4 -43,-0.2 5,-0.2 -0.179 40.5 -88.1 -83.9-175.8 -13.1 -10.2 -7.5 71 70 X F H > S+ 0 0 64 -45,-0.4 4,-2.5 1,-0.2 5,-0.1 0.923 126.8 47.6 -64.6 -43.3 -11.0 -7.0 -7.5 72 71 X Q H > S+ 0 0 134 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.867 112.7 49.3 -62.6 -39.0 -13.7 -4.8 -5.8 73 72 X E H > S+ 0 0 10 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.873 109.7 52.2 -69.2 -37.2 -14.3 -7.5 -3.2 74 73 X F H X S+ 0 0 5 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.929 107.4 52.4 -59.0 -47.0 -10.5 -7.7 -2.6 75 74 X M H X S+ 0 0 62 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.870 109.0 49.7 -57.1 -40.8 -10.5 -3.9 -2.1 76 75 X A H X S+ 0 0 43 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.887 109.3 52.5 -64.7 -38.9 -13.2 -4.3 0.5 77 76 X F H X S+ 0 0 12 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.956 109.0 49.2 -60.1 -49.7 -11.1 -7.0 2.2 78 77 X V H X S+ 0 0 25 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.903 109.7 52.3 -55.0 -43.4 -8.1 -4.7 2.3 79 78 X A H X S+ 0 0 49 -4,-2.1 4,-2.7 2,-0.2 -1,-0.2 0.910 108.5 50.7 -62.3 -42.0 -10.3 -1.9 3.8 80 79 X M H X S+ 0 0 90 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.933 113.5 44.6 -56.6 -48.7 -11.5 -4.4 6.5 81 80 X I H X S+ 0 0 23 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.911 114.6 48.3 -64.5 -45.6 -8.0 -5.3 7.4 82 81 X T H X S+ 0 0 82 -4,-2.8 4,-2.4 -5,-0.2 -1,-0.2 0.889 112.0 49.0 -63.4 -41.4 -6.8 -1.7 7.3 83 82 X T H X S+ 0 0 64 -4,-2.7 4,-2.5 -5,-0.2 -2,-0.2 0.894 110.9 51.1 -67.2 -38.9 -9.7 -0.5 9.5 84 83 X A H X S+ 0 0 58 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.914 112.7 44.5 -64.4 -43.4 -9.0 -3.3 12.0 85 84 X C H X S+ 0 0 42 -4,-2.3 4,-1.6 2,-0.2 5,-0.4 0.919 113.4 52.2 -66.8 -42.9 -5.3 -2.4 12.3 86 85 X H H X S+ 0 0 121 -4,-2.4 4,-3.2 1,-0.2 -2,-0.2 0.931 112.1 44.9 -53.0 -50.4 -6.2 1.2 12.6 87 86 X E H < S+ 0 0 112 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.809 105.8 61.4 -72.3 -31.4 -8.6 0.6 15.4 88 87 X F H < S+ 0 0 161 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.938 127.2 11.7 -55.1 -50.2 -6.2 -1.8 17.3 89 88 X F H < 0 0 151 -4,-1.6 -2,-0.2 1,-0.1 -3,-0.2 0.785 360.0 360.0-100.9 -37.4 -3.6 1.0 17.8 90 89 X E < 0 0 171 -4,-3.2 -1,-0.1 -5,-0.4 -3,-0.1 0.149 360.0 360.0 23.6 360.0 -5.5 4.2 16.8