==== 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 4AQJ . COMPND 2 MOLECULE: PROTEIN S100-A7; . 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) . 6361.0 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 0 168 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 109.6 8.3 -8.4 -6.2 2 2 A N - 0 0 88 1,-0.1 2,-0.0 4,-0.1 0, 0.0 -0.244 360.0-122.7 -63.6 148.2 4.6 -9.0 -5.2 3 3 A T > - 0 0 73 1,-0.1 4,-3.0 4,-0.0 5,-0.2 -0.299 29.7 -99.4 -79.3 169.8 1.9 -6.9 -6.8 4 4 A Q H > S+ 0 0 146 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.909 125.2 50.3 -55.7 -42.5 -0.6 -4.7 -5.0 5 5 A A H > S+ 0 0 68 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.912 112.1 45.7 -65.3 -41.5 -3.2 -7.5 -5.3 6 6 A E H > S+ 0 0 93 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.922 112.7 50.7 -68.2 -40.9 -0.8 -10.2 -4.0 7 7 A R H X S+ 0 0 139 -4,-3.0 4,-2.6 1,-0.2 -1,-0.2 0.857 108.5 54.4 -61.8 -40.1 0.3 -7.9 -1.1 8 8 A S H X S+ 0 0 70 -4,-2.3 4,-1.3 -5,-0.2 -1,-0.2 0.905 109.9 45.2 -59.6 -46.3 -3.4 -7.2 -0.3 9 9 A I H >X S+ 0 0 114 -4,-1.9 4,-1.5 2,-0.2 3,-0.8 0.954 113.4 48.8 -64.7 -46.8 -4.1 -10.9 0.0 10 10 A I H 3X S+ 0 0 77 -4,-2.7 4,-2.5 1,-0.3 3,-0.4 0.917 107.3 57.6 -58.1 -36.0 -1.0 -11.6 2.1 11 11 A G H 3X S+ 0 0 34 -4,-2.6 4,-2.2 1,-0.2 -1,-0.3 0.816 102.0 54.8 -64.8 -33.8 -1.9 -8.7 4.3 12 12 A M H X S+ 0 0 17 -4,-2.2 3,-1.3 -5,-0.2 4,-0.7 0.942 108.1 51.5 -63.9 -46.7 -4.2 -9.6 9.8 16 16 A F H >X S+ 0 0 7 -4,-2.2 3,-1.6 1,-0.3 4,-0.9 0.937 107.8 54.1 -51.9 -44.8 -6.0 -12.9 10.6 17 17 A H H 3< S+ 0 0 116 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.600 95.8 65.6 -72.8 -12.1 -2.9 -14.0 12.4 18 18 A K H << S+ 0 0 138 -3,-1.3 -1,-0.3 -4,-0.7 -2,-0.2 0.741 113.7 33.0 -69.7 -25.3 -2.8 -10.9 14.7 19 19 A Y H << S+ 0 0 18 -3,-1.6 8,-0.5 -4,-0.7 -2,-0.2 0.466 90.1 109.2-116.2 -9.9 -6.1 -12.0 16.3 20 20 A T < - 0 0 40 -4,-0.9 6,-0.2 6,-0.2 2,-0.2 -0.303 55.0-139.4 -64.8 150.0 -6.1 -15.9 16.4 21 21 A R > - 0 0 114 4,-2.4 3,-2.4 -2,-0.0 4,-0.2 -0.425 47.0 -76.7 -91.0-177.9 -5.8 -17.9 19.5 22 22 A R T 3 S+ 0 0 223 1,-0.3 -2,-0.1 -2,-0.2 0, 0.0 0.735 129.9 62.9 -53.1 -26.5 -3.7 -21.1 19.7 23 23 A D T 3 S- 0 0 78 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.402 117.3-110.9 -84.0 8.7 -6.4 -23.1 17.9 24 24 A G S < S+ 0 0 38 -3,-2.4 2,-0.3 1,-0.3 47,-0.3 0.737 83.8 107.9 72.2 24.6 -5.9 -20.9 14.9 25 25 A K - 0 0 58 -4,-0.2 -4,-2.4 45,-0.1 2,-0.5 -0.931 68.5-118.5-132.6 160.5 -9.4 -19.3 15.3 26 26 A I B -A 69 0A 0 43,-2.8 43,-2.9 -2,-0.3 -6,-0.2 -0.808 25.4-146.1-103.3 124.2 -10.6 -15.9 16.4 27 27 A D > - 0 0 40 -2,-0.5 4,-2.7 -8,-0.5 5,-0.2 -0.236 32.0 -94.8 -82.3 174.9 -12.8 -15.6 19.5 28 28 A K H > S+ 0 0 79 39,-0.4 4,-2.2 1,-0.2 5,-0.2 0.963 120.0 44.2 -63.9 -46.6 -15.6 -13.1 19.9 29 29 A P H > S+ 0 0 86 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.885 115.3 51.8 -63.7 -36.1 -13.8 -10.2 21.7 30 30 A S H > S+ 0 0 34 1,-0.2 4,-3.2 2,-0.2 -2,-0.2 0.897 106.4 52.9 -67.5 -38.8 -10.8 -10.5 19.3 31 31 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.914 109.5 48.8 -62.3 -43.5 -13.1 -10.4 16.3 32 32 A L H X S+ 0 0 36 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.920 111.7 49.1 -60.4 -41.8 -14.6 -7.1 17.5 33 33 A T H X S+ 0 0 62 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.952 108.9 53.6 -60.0 -43.9 -11.2 -5.6 18.2 34 34 A M H X S+ 0 0 0 -4,-3.2 4,-2.6 1,-0.2 5,-0.4 0.903 110.4 47.2 -58.7 -43.8 -10.1 -6.7 14.8 35 35 A M H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.907 112.6 47.7 -63.5 -47.2 -13.1 -4.8 13.3 36 36 A K H < S+ 0 0 132 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.884 118.0 42.7 -61.5 -33.7 -12.6 -1.7 15.3 37 37 A E H < S+ 0 0 111 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.859 127.5 26.4 -84.5 -33.6 -8.9 -1.6 14.5 38 38 A N H < S+ 0 0 62 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.2 0.695 128.9 33.6-108.8 -18.1 -9.0 -2.5 10.8 39 39 A F X + 0 0 25 -4,-2.5 4,-2.7 -5,-0.4 5,-0.2 -0.176 67.6 134.9-131.6 47.9 -12.5 -1.3 9.6 40 40 A P H > S+ 0 0 55 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.847 76.0 47.0 -69.3 -32.1 -13.2 1.8 11.6 41 41 A N H > S+ 0 0 128 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.874 111.6 52.2 -76.7 -32.8 -14.5 3.9 8.7 42 42 A F H > S+ 0 0 5 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.954 112.0 45.9 -58.7 -48.4 -16.6 1.0 7.5 43 43 A L H X S+ 0 0 17 -4,-2.7 4,-2.6 -8,-0.2 10,-0.2 0.877 110.3 54.2 -63.3 -37.0 -18.1 0.8 11.1 44 44 A S H X S+ 0 0 48 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.879 106.4 51.4 -69.2 -35.9 -18.6 4.6 11.2 45 45 A A H X S+ 0 0 28 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.878 109.8 50.5 -66.6 -38.8 -20.6 4.6 8.0 46 46 A a H ><>S+ 0 0 0 -4,-1.7 5,-2.3 2,-0.2 3,-0.6 0.947 108.8 52.1 -56.9 -54.0 -22.8 1.8 9.5 47 47 A D H ><5S+ 0 0 93 -4,-2.6 3,-2.7 1,-0.3 -2,-0.2 0.909 104.4 54.9 -49.8 -53.9 -23.3 3.8 12.6 48 48 A K H 3<5S+ 0 0 169 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.859 107.2 52.0 -51.8 -33.5 -24.4 6.9 10.7 49 49 A K T <<5S- 0 0 111 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.412 125.3-105.4 -78.8 -3.6 -27.0 4.7 9.0 50 50 A G T < 5S+ 0 0 70 -3,-2.7 2,-0.5 1,-0.3 -3,-0.2 0.643 80.6 128.4 85.4 19.8 -28.2 3.5 12.5 51 51 A T < - 0 0 60 -5,-2.3 2,-0.9 -6,-0.1 -1,-0.3 -0.895 47.6-157.3-114.5 124.8 -26.6 0.1 12.2 52 52 A N >> - 0 0 95 -2,-0.5 3,-1.5 1,-0.2 4,-0.5 -0.851 11.6-172.5 -98.1 95.3 -24.3 -1.4 14.9 53 53 A Y H 3> S+ 0 0 37 -2,-0.9 4,-1.1 1,-0.3 3,-0.4 0.760 79.2 58.2 -58.1 -30.7 -22.4 -3.9 12.8 54 54 A L H 34 S+ 0 0 22 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.578 86.6 77.8 -79.5 -13.1 -20.6 -5.4 15.9 55 55 A A H <4 S+ 0 0 68 -3,-1.5 -1,-0.2 1,-0.2 4,-0.2 0.932 118.2 6.2 -61.0 -40.2 -23.9 -6.3 17.7 56 56 A D H X S+ 0 0 59 -4,-0.5 4,-2.6 -3,-0.4 5,-0.3 0.432 96.2 104.0-126.6 -3.9 -24.4 -9.4 15.5 57 57 A V H X S+ 0 0 4 -4,-1.1 4,-2.4 1,-0.2 5,-0.2 0.891 86.3 48.2 -55.1 -43.4 -21.4 -9.9 13.3 58 58 A F H > S+ 0 0 9 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.957 113.9 45.2 -61.3 -44.2 -20.0 -12.8 15.4 59 59 A E H 4 S+ 0 0 99 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.843 114.5 49.6 -69.2 -32.6 -23.3 -14.6 15.5 60 60 A K H < S+ 0 0 137 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.904 117.6 38.9 -74.2 -32.3 -23.9 -14.1 11.8 61 61 A K H < S+ 0 0 25 -4,-2.4 2,-2.1 -5,-0.3 3,-0.2 0.669 89.8 87.6 -95.7 -14.4 -20.4 -15.3 10.8 62 62 A D >< + 0 0 10 -4,-2.2 3,-1.4 1,-0.2 -1,-0.2 -0.540 56.3 169.4 -79.9 71.5 -20.0 -18.2 13.2 63 63 A K T 3 S+ 0 0 186 -2,-2.1 -1,-0.2 1,-0.3 6,-0.1 0.854 71.9 43.2 -60.3 -40.7 -21.7 -20.5 10.7 64 64 A N T 3 S- 0 0 87 -3,-0.2 -1,-0.3 4,-0.2 -2,-0.1 0.393 104.4-128.5 -89.3 4.7 -20.9 -23.8 12.5 65 65 A E < + 0 0 161 -3,-1.4 -2,-0.1 1,-0.1 -3,-0.1 0.815 66.0 132.9 54.7 38.1 -21.8 -22.3 15.9 66 66 A D S S- 0 0 51 2,-0.3 -1,-0.1 0, 0.0 3,-0.1 0.337 76.0-114.9 -95.6 9.1 -18.5 -23.4 17.6 67 67 A K S S+ 0 0 150 1,-0.2 -39,-0.4 -5,-0.1 2,-0.3 0.629 87.7 91.6 64.8 28.6 -18.1 -19.9 19.2 68 68 A K S S- 0 0 53 -41,-0.1 2,-0.6 -10,-0.1 -2,-0.3 -0.971 72.3-131.2-141.7 155.8 -14.9 -19.3 17.1 69 69 A I B -A 26 0A 0 -43,-2.9 -43,-2.8 -2,-0.3 -7,-0.1 -0.914 28.6-164.6-109.1 113.2 -14.3 -17.7 13.7 70 70 A D > - 0 0 36 -2,-0.6 4,-2.5 -45,-0.2 5,-0.2 -0.220 38.5 -90.8 -89.6 178.3 -12.1 -19.9 11.5 71 71 A F H > S+ 0 0 78 -47,-0.3 4,-2.4 1,-0.2 5,-0.2 0.901 125.7 52.3 -62.4 -38.8 -10.3 -18.8 8.4 72 72 A S H > S+ 0 0 79 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.896 111.6 46.5 -62.8 -37.5 -13.2 -19.7 6.1 73 73 A E H > S+ 0 0 10 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.855 109.8 54.8 -72.9 -34.3 -15.7 -17.7 8.2 74 74 A F H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.912 106.6 50.8 -60.6 -42.8 -13.2 -14.8 8.2 75 75 A L H X S+ 0 0 83 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.886 107.8 53.9 -62.5 -41.8 -13.1 -14.9 4.4 76 76 A S H X S+ 0 0 56 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.910 108.1 49.9 -58.3 -42.1 -16.9 -14.8 4.4 77 77 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.918 109.8 49.7 -60.6 -49.5 -16.8 -11.7 6.6 78 78 A L H X S+ 0 0 28 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.888 108.9 54.0 -57.7 -37.2 -14.3 -10.0 4.2 79 79 A G H X S+ 0 0 31 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.905 107.2 50.6 -66.3 -35.4 -16.7 -10.9 1.3 80 80 A D H X S+ 0 0 66 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.923 111.7 47.1 -63.2 -45.2 -19.6 -9.2 3.1 81 81 A I H X S+ 0 0 6 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.930 113.6 48.3 -61.6 -46.2 -17.5 -6.1 3.6 82 82 A A H X S+ 0 0 56 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.888 108.2 54.8 -61.3 -37.2 -16.3 -6.2 -0.0 83 83 A T H X S+ 0 0 70 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.904 107.5 50.2 -67.4 -40.0 -19.9 -6.6 -1.2 84 84 A D H X S+ 0 0 15 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.939 112.0 46.9 -59.9 -47.9 -20.9 -3.5 0.7 85 85 A Y H X S+ 0 0 104 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.871 111.1 53.0 -61.9 -35.8 -18.1 -1.5 -0.8 86 86 A H H X S+ 0 0 116 -4,-2.4 4,-0.6 -5,-0.2 -2,-0.2 0.943 108.3 49.1 -66.8 -43.5 -19.1 -2.9 -4.2 87 87 A K H ><>S+ 0 0 100 -4,-2.6 5,-2.2 1,-0.2 3,-1.2 0.916 109.5 53.1 -59.0 -41.4 -22.7 -1.8 -3.7 88 88 A Q H ><5S+ 0 0 60 -4,-2.5 3,-2.4 1,-0.3 -1,-0.2 0.904 101.7 58.6 -59.0 -42.7 -21.5 1.7 -2.7 89 89 A S H 3<5S+ 0 0 89 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.707 104.4 52.9 -65.3 -9.8 -19.4 1.9 -5.9 90 90 A H T <<5S- 0 0 147 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.159 132.1 -91.7-107.3 12.6 -22.8 1.4 -7.8 91 91 A G T < 5S+ 0 0 69 -3,-2.4 -3,-0.2 1,-0.3 -2,-0.1 0.386 80.5 139.3 93.7 -3.4 -24.4 4.3 -5.9 92 92 A A < - 0 0 41 -5,-2.2 -1,-0.3 -6,-0.2 3,-0.1 -0.338 60.6-101.5 -65.0 156.5 -25.9 2.4 -3.0 93 93 A A > - 0 0 41 1,-0.1 3,-0.9 2,-0.1 -1,-0.1 -0.459 49.3 -91.9 -73.8 153.7 -25.8 4.0 0.5 94 94 A P T 3 S+ 0 0 36 0, 0.0 -1,-0.1 0, 0.0 -9,-0.1 -0.313 106.3 18.6 -62.8 153.4 -23.0 2.5 2.7 95 95 A a T 3 0 0 21 1,-0.1 -2,-0.1 -14,-0.1 -10,-0.0 0.807 360.0 360.0 58.1 29.6 -23.9 -0.4 5.0 96 96 A S < 0 0 90 -3,-0.9 -1,-0.1 -12,-0.1 -3,-0.0 0.300 360.0 360.0 -82.4 360.0 -27.0 -1.3 3.1