==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 17-APR-12 4AQI . COMPND 2 MOLECULE: PROTEIN S100-A7A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.I.MURRAY,M.L.TONKIN,A.L.WHITING,F.PENG,B.FARNELL,F.HOF, . 96 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6334.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 72 75.0 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 2.1 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 . 1 1.0 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 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 52 54.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 2.1 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 2 0 1 0 0 0 0 1 0 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 1 A S 0 0 171 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -43.7 13.3 -18.9 -3.8 2 2 A N - 0 0 79 1,-0.1 2,-0.1 2,-0.0 0, 0.0 -0.649 360.0-120.6 -79.2 144.5 11.0 -16.0 -3.0 3 3 A T > - 0 0 72 -2,-0.3 4,-2.8 1,-0.1 5,-0.2 -0.304 29.1-102.1 -72.8 171.4 9.7 -15.5 0.5 4 4 A Q H > S+ 0 0 144 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.850 124.6 50.9 -60.7 -42.1 6.0 -15.5 1.4 5 5 A A H > S+ 0 0 66 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.925 111.0 48.5 -65.0 -43.9 6.0 -11.7 1.6 6 6 A E H > S+ 0 0 90 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.912 111.7 48.7 -59.4 -47.0 7.7 -11.5 -1.8 7 7 A R H X S+ 0 0 136 -4,-2.8 4,-3.0 1,-0.2 -1,-0.2 0.875 108.6 55.4 -61.4 -33.4 5.1 -13.9 -3.4 8 8 A S H X S+ 0 0 70 -4,-2.0 4,-1.3 -5,-0.2 -1,-0.2 0.920 109.3 45.3 -63.7 -46.1 2.4 -11.9 -1.8 9 9 A I H >X S+ 0 0 114 -4,-1.9 4,-1.9 2,-0.2 3,-0.8 0.963 114.1 49.5 -61.3 -48.9 3.6 -8.7 -3.5 10 10 A I H 3X S+ 0 0 70 -4,-2.7 4,-2.6 1,-0.3 -2,-0.2 0.906 107.5 55.2 -58.7 -40.9 4.0 -10.6 -6.8 11 11 A G H 3X S+ 0 0 36 -4,-3.0 4,-2.3 1,-0.2 -1,-0.3 0.812 105.2 52.6 -58.5 -35.4 0.4 -11.9 -6.3 12 12 A M H X S+ 0 0 17 -4,-2.3 3,-1.2 2,-0.2 4,-0.6 0.938 107.8 52.3 -57.5 -50.6 -4.0 -9.6 -9.6 16 16 A F H >X S+ 0 0 7 -4,-2.4 3,-1.6 1,-0.3 4,-1.0 0.924 107.3 54.0 -50.5 -47.5 -3.8 -6.0 -11.0 17 17 A H H 3< S+ 0 0 115 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.698 96.4 65.0 -67.2 -18.0 -2.9 -7.4 -14.4 18 18 A K H << S+ 0 0 129 -3,-1.2 -1,-0.3 -4,-0.9 -2,-0.2 0.717 113.0 35.3 -70.6 -19.0 -6.1 -9.6 -14.4 19 19 A Y H << S+ 0 0 21 -3,-1.6 8,-0.5 -4,-0.6 -2,-0.2 0.539 93.4 102.2-119.4 -5.3 -8.1 -6.4 -14.5 20 20 A T < - 0 0 37 -4,-1.0 6,-0.2 6,-0.2 2,-0.1 -0.361 56.8-141.2 -81.7 156.0 -6.1 -3.9 -16.6 21 21 A G > - 0 0 39 4,-2.3 3,-2.3 -2,-0.1 -1,-0.1 -0.293 48.7 -72.6 -97.1-167.9 -6.8 -2.9 -20.1 22 22 A R T 3 S+ 0 0 260 1,-0.3 -2,-0.1 2,-0.1 -1,-0.0 0.794 133.1 58.9 -63.1 -24.0 -4.3 -2.3 -22.9 23 23 A D T 3 S- 0 0 74 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.474 114.9-115.4 -82.1 -3.6 -3.4 1.0 -21.2 24 24 A G S < S+ 0 0 34 -3,-2.3 47,-0.3 1,-0.3 2,-0.3 0.796 81.5 106.9 77.9 22.9 -2.4 -0.8 -18.0 25 25 A K - 0 0 68 45,-0.1 -4,-2.3 -6,-0.1 2,-0.5 -0.881 69.6-114.8-128.4 164.1 -5.2 0.8 -15.9 26 26 A I B -A 69 0A 0 43,-2.7 43,-2.9 -2,-0.3 -6,-0.2 -0.882 21.0-146.7-109.4 125.6 -8.5 -0.5 -14.6 27 27 A E > - 0 0 104 -2,-0.5 4,-2.3 -8,-0.5 5,-0.2 -0.428 33.5 -99.6 -82.5 166.8 -11.9 0.7 -15.8 28 28 A K H > S+ 0 0 71 39,-0.4 4,-2.1 1,-0.2 5,-0.2 0.899 118.5 48.5 -60.7 -46.9 -14.8 0.9 -13.4 29 29 A P H > S+ 0 0 88 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.882 113.9 50.3 -60.7 -35.7 -16.7 -2.3 -14.3 30 30 A S H > S+ 0 0 31 1,-0.2 4,-2.6 -3,-0.2 -2,-0.2 0.898 107.9 51.7 -68.2 -43.9 -13.4 -4.2 -14.1 31 31 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.884 108.6 51.5 -57.0 -43.6 -12.6 -2.8 -10.6 32 32 A L H X S+ 0 0 37 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.935 110.2 48.5 -67.4 -35.8 -15.9 -3.8 -9.3 33 33 A T H X S+ 0 0 70 -4,-1.9 4,-3.0 1,-0.2 5,-0.2 0.924 109.6 53.3 -65.7 -39.9 -15.4 -7.4 -10.6 34 34 A M H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 5,-0.4 0.915 110.6 46.9 -59.9 -44.3 -12.0 -7.4 -9.0 35 35 A M H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 8,-0.2 0.896 113.1 47.8 -62.2 -46.8 -13.5 -6.4 -5.6 36 36 A K H < S+ 0 0 125 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.899 118.2 41.7 -66.3 -35.7 -16.3 -8.9 -5.8 37 37 A E H < S+ 0 0 126 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.857 128.2 26.2 -75.0 -41.2 -13.8 -11.7 -6.8 38 38 A N H < S+ 0 0 59 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.738 129.3 33.5-104.6 -26.4 -11.0 -10.9 -4.4 39 39 A F X + 0 0 28 -4,-2.2 4,-2.5 -5,-0.4 5,-0.2 -0.206 67.4 134.9-123.3 48.1 -12.5 -9.1 -1.4 40 40 A P H > S+ 0 0 56 0, 0.0 4,-2.5 0, 0.0 5,-0.1 0.867 76.5 48.3 -69.1 -33.9 -16.0 -10.6 -1.0 41 41 A N H > S+ 0 0 128 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.912 111.4 51.0 -73.9 -37.7 -15.8 -11.0 2.8 42 42 A F H > S+ 0 0 7 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.966 114.0 44.5 -53.3 -53.7 -14.6 -7.4 3.1 43 43 A L H X S+ 0 0 16 -4,-2.5 4,-2.5 -8,-0.2 10,-0.2 0.915 109.7 55.3 -63.8 -42.4 -17.6 -6.2 0.9 44 44 A S H X S+ 0 0 55 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.919 105.4 52.9 -58.9 -38.6 -20.1 -8.4 2.8 45 45 A A H X S+ 0 0 21 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.849 109.8 48.6 -67.0 -40.3 -19.1 -6.9 6.1 46 46 A a H <>S+ 0 0 0 -4,-1.6 5,-3.0 2,-0.2 3,-0.3 0.950 106.6 54.9 -58.2 -50.9 -19.7 -3.4 4.7 47 47 A D H ><5S+ 0 0 96 -4,-2.5 3,-0.7 1,-0.3 -2,-0.2 0.801 108.4 50.6 -60.1 -32.1 -23.1 -4.3 3.3 48 48 A K H 3<5S+ 0 0 172 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.867 104.6 55.1 -66.3 -42.8 -24.1 -5.5 6.8 49 49 A K T 3<5S- 0 0 114 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.260 128.3-106.0 -69.1 8.9 -22.9 -2.2 8.2 50 50 A G T < 5S+ 0 0 69 -3,-0.7 2,-0.5 1,-0.2 -3,-0.2 0.732 80.7 133.9 70.6 23.3 -25.4 -0.8 5.7 51 51 A I < - 0 0 71 -5,-3.0 2,-1.0 -6,-0.1 -1,-0.2 -0.921 47.1-158.6-114.0 126.3 -22.5 0.4 3.4 52 52 A H >> + 0 0 108 -2,-0.5 3,-1.5 1,-0.2 4,-0.5 -0.825 14.6 179.9-100.8 82.9 -22.3 -0.2 -0.3 53 53 A Y H >> S+ 0 0 46 -2,-1.0 4,-1.6 1,-0.3 3,-1.0 0.852 76.5 61.6 -54.6 -36.6 -18.6 0.1 -0.8 54 54 A L H 34 S+ 0 0 21 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.688 89.0 70.4 -66.4 -20.7 -18.9 -0.5 -4.5 55 55 A A H <4 S+ 0 0 57 -3,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.854 119.5 12.1 -68.3 -27.1 -21.1 2.6 -5.0 56 56 A T H S+ 0 0 5 -4,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.956 115.8 42.3 -59.5 -53.4 -14.1 3.9 -8.1 59 59 A E H 4 S+ 0 0 75 1,-0.2 -2,-0.2 2,-0.2 -1,-0.2 0.879 114.9 50.4 -65.2 -36.9 -14.7 7.5 -7.7 60 60 A K H < S+ 0 0 149 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.899 116.4 40.8 -67.9 -35.7 -13.0 7.8 -4.3 61 61 A K H < S+ 0 0 28 -4,-2.3 2,-2.3 -5,-0.3 3,-0.2 0.713 90.2 88.9 -93.3 -7.8 -9.8 6.0 -5.5 62 62 A D >< + 0 0 6 -4,-1.9 3,-1.7 1,-0.2 -1,-0.2 -0.440 55.1 167.8 -85.6 73.6 -9.7 7.8 -8.9 63 63 A K T 3 S+ 0 0 187 -2,-2.3 -1,-0.2 1,-0.3 6,-0.1 0.814 71.3 45.7 -64.6 -38.6 -7.7 10.6 -7.4 64 64 A N T 3 S- 0 0 86 -3,-0.2 -1,-0.3 4,-0.2 -2,-0.1 0.378 103.9-130.0 -87.1 5.3 -6.6 12.2 -10.7 65 65 A E < + 0 0 164 -3,-1.7 -2,-0.1 -6,-0.1 -3,-0.1 0.751 66.8 131.4 57.0 30.4 -10.2 12.0 -12.0 66 66 A D S S- 0 0 58 2,-0.3 -1,-0.1 0, 0.0 3,-0.1 0.379 76.3-115.5 -94.2 12.2 -9.2 10.4 -15.4 67 67 A K S S+ 0 0 125 1,-0.2 -39,-0.4 -5,-0.2 2,-0.3 0.775 86.7 95.3 57.5 26.2 -11.8 7.6 -15.0 68 68 A K S S- 0 0 45 -41,-0.1 2,-0.7 -10,-0.1 -2,-0.3 -0.989 71.4-133.3-131.0 155.4 -9.2 4.9 -14.8 69 69 A I B -A 26 0A 0 -43,-2.9 -43,-2.7 -2,-0.3 -7,-0.1 -0.921 29.9-165.6-104.9 114.9 -7.6 3.3 -11.7 70 70 A D > - 0 0 32 -2,-0.7 4,-2.7 -45,-0.2 5,-0.2 -0.274 38.5 -90.2 -89.9 177.5 -3.8 3.2 -12.2 71 71 A F H > S+ 0 0 79 -47,-0.3 4,-2.9 1,-0.2 5,-0.2 0.917 126.3 51.1 -56.8 -43.5 -1.3 1.2 -10.2 72 72 A S H > S+ 0 0 79 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.885 112.8 46.3 -61.5 -38.1 -0.7 3.9 -7.6 73 73 A E H > S+ 0 0 9 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.881 110.2 53.6 -72.9 -38.3 -4.4 4.3 -7.1 74 74 A F H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.947 107.9 50.5 -59.1 -43.6 -4.8 0.5 -6.9 75 75 A L H X S+ 0 0 86 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.911 107.0 54.8 -61.3 -39.5 -2.1 0.4 -4.1 76 76 A S H X S+ 0 0 57 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.937 107.6 49.6 -61.5 -38.7 -4.0 3.2 -2.3 77 77 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.913 109.7 50.8 -63.9 -42.5 -7.2 1.0 -2.4 78 78 A L H X S+ 0 0 25 -4,-2.5 4,-3.1 1,-0.2 -1,-0.2 0.913 108.1 54.0 -64.5 -35.6 -5.2 -2.0 -1.0 79 79 A G H X S+ 0 0 38 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.883 106.6 51.5 -60.2 -43.6 -3.9 0.2 1.7 80 80 A D H X S+ 0 0 65 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.916 111.4 46.0 -60.3 -48.2 -7.5 1.1 2.6 81 81 A I H X S+ 0 0 6 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.930 111.7 52.7 -60.0 -43.6 -8.4 -2.5 2.8 82 82 A A H X S+ 0 0 59 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.891 105.7 54.1 -56.4 -47.4 -5.3 -3.2 4.9 83 83 A A H X S+ 0 0 43 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.888 108.5 49.6 -53.9 -44.2 -6.2 -0.4 7.3 84 84 A D H X S+ 0 0 11 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.961 112.2 46.3 -62.0 -49.6 -9.6 -2.0 7.9 85 85 A Y H X S+ 0 0 99 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.810 111.1 53.3 -57.9 -32.8 -8.2 -5.5 8.5 86 86 A H H X S+ 0 0 114 -4,-2.2 4,-0.7 -5,-0.2 -2,-0.2 0.956 108.9 48.9 -67.4 -49.5 -5.6 -3.9 10.9 87 87 A K H ><>S+ 0 0 100 -4,-2.5 5,-2.1 1,-0.2 3,-1.3 0.904 110.1 52.3 -53.9 -47.1 -8.4 -2.2 12.8 88 88 A Q H ><5S+ 0 0 58 -4,-2.7 3,-2.0 1,-0.2 -1,-0.2 0.862 99.1 62.9 -51.9 -41.6 -10.2 -5.6 13.0 89 89 A S H 3<5S+ 0 0 84 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.729 104.0 51.5 -61.1 -15.2 -7.0 -7.2 14.3 90 90 A H T <<5S- 0 0 141 -3,-1.3 -1,-0.3 -4,-0.7 -2,-0.2 -0.009 131.0 -90.0-113.7 24.6 -7.5 -4.9 17.3 91 91 A G T < 5S+ 0 0 73 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.429 80.0 142.4 87.1 0.6 -11.1 -5.7 18.0 92 92 A A < - 0 0 39 -5,-2.1 -1,-0.3 -6,-0.2 3,-0.1 -0.292 57.8-102.9 -68.9 155.3 -12.7 -3.1 15.8 93 93 A A > - 0 0 39 1,-0.1 3,-0.7 2,-0.0 -1,-0.1 -0.629 47.8 -89.4 -81.1 142.3 -15.8 -4.0 13.9 94 94 A P T 3 S+ 0 0 49 0, 0.0 -1,-0.1 0, 0.0 -9,-0.1 -0.048 106.1 16.9 -45.8 149.2 -15.4 -4.8 10.2 95 95 A a T 3 0 0 13 -14,-0.1 -11,-0.0 1,-0.1 -10,-0.0 0.813 360.0 360.0 52.5 42.2 -15.7 -1.9 7.7 96 96 A S < 0 0 88 -3,-0.7 -1,-0.1 -12,-0.1 -12,-0.1 0.538 360.0 360.0-105.4 360.0 -15.2 1.0 10.2