==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 17-NOV-08 2KAY . COMPND 2 MOLECULE: PROTEIN S100-A5; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.BERTINI,S.DAS GUPTA,X.HU,T.KARAVELAS,C.LUCHINAT,G.PARIGI, . 184 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10024.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 73.4 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 . 6 3.3 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 . 12 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 54.3 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 4 0 0 0 0 0 2 0 1 0 0 1 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 . 0 2 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 . 2 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 M 0 0 191 0, 0.0 2,-0.3 0, 0.0 135,-0.0 0.000 360.0 360.0 360.0 139.1 15.9 -2.5 13.2 2 2 A E - 0 0 106 133,-0.1 133,-0.1 135,-0.0 132,-0.0 -0.979 360.0-114.7-154.5 133.0 12.7 -2.0 11.1 3 3 A T > - 0 0 22 131,-0.3 4,-2.0 -2,-0.3 5,-0.1 -0.113 28.9-107.2 -71.1 168.1 9.8 0.5 11.7 4 4 A P H > S+ 0 0 98 0, 0.0 4,-1.4 0, 0.0 -1,-0.1 0.738 125.7 56.8 -61.3 -20.8 6.1 -0.3 12.4 5 5 A L H > S+ 0 0 3 2,-0.2 4,-3.0 129,-0.2 5,-0.2 0.905 104.0 48.9 -77.0 -41.6 5.6 0.8 8.8 6 6 A E H > S+ 0 0 6 128,-0.4 4,-2.6 1,-0.2 -1,-0.1 0.902 112.7 49.8 -61.1 -36.0 8.1 -1.8 7.5 7 7 A K H X S+ 0 0 98 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.859 109.5 50.9 -70.0 -32.6 6.1 -4.3 9.7 8 8 A A H X S+ 0 0 3 -4,-1.4 4,-2.2 2,-0.2 3,-0.2 0.979 112.6 44.9 -64.0 -53.1 2.9 -2.9 8.0 9 9 A L H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.898 112.4 53.3 -55.3 -43.2 4.4 -3.5 4.5 10 10 A T H X S+ 0 0 58 -4,-2.6 4,-1.8 -5,-0.2 -1,-0.2 0.884 107.7 50.3 -59.1 -41.0 5.6 -6.9 5.8 11 11 A T H X S+ 0 0 44 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.893 109.3 51.1 -66.1 -39.4 1.9 -7.7 6.9 12 12 A M H X S+ 0 0 1 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.904 113.4 44.7 -64.2 -40.4 0.7 -6.6 3.3 13 13 A V H X S+ 0 0 2 -4,-2.5 4,-2.6 -5,-0.2 5,-0.3 0.829 113.1 54.7 -65.3 -33.2 3.4 -9.0 1.9 14 14 A T H X S+ 0 0 55 -4,-1.8 4,-2.5 2,-0.2 5,-0.3 0.968 112.5 37.1 -71.1 -58.2 2.2 -11.7 4.5 15 15 A T H X S+ 0 0 29 -4,-2.7 4,-2.0 2,-0.2 5,-0.3 0.864 120.8 51.4 -65.1 -31.5 -1.5 -11.8 3.7 16 16 A F H X S+ 0 0 0 -4,-1.5 4,-2.9 -5,-0.3 5,-0.2 0.998 115.9 35.7 -67.3 -64.6 -0.7 -11.4 0.1 17 17 A H H X S+ 0 0 8 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.892 119.4 51.9 -59.5 -39.6 1.9 -14.2 -0.3 18 18 A K H < S+ 0 0 151 -4,-2.5 3,-0.4 -5,-0.3 -1,-0.2 0.944 119.1 34.0 -60.1 -51.5 0.0 -16.5 2.2 19 19 A Y H >< S+ 0 0 50 -4,-2.0 3,-1.7 -5,-0.3 4,-0.3 0.794 110.6 65.1 -78.2 -24.3 -3.4 -16.2 0.4 20 20 A S H 3< S+ 0 0 0 -4,-2.9 3,-0.4 -5,-0.3 8,-0.4 0.712 97.2 58.2 -68.7 -19.0 -1.6 -16.0 -3.0 21 21 A G T 3< S+ 0 0 48 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.334 83.2 84.4 -86.8 2.5 -0.5 -19.6 -2.3 22 22 A R S < S- 0 0 156 -3,-1.7 2,-0.3 1,-0.1 -1,-0.2 0.721 108.7 -24.3 -72.3 -26.0 -4.2 -20.8 -2.0 23 23 A E S S+ 0 0 77 -3,-0.4 5,-0.2 2,-0.3 -1,-0.1 -0.945 109.8 25.0-167.2 177.9 -4.5 -21.2 -5.8 24 24 A G S S- 0 0 58 -2,-0.3 2,-0.2 5,-0.1 5,-0.1 -0.119 114.9 -10.1 57.8-141.5 -3.1 -20.2 -9.3 25 25 A S - 0 0 62 1,-0.1 3,-0.5 -3,-0.0 -2,-0.3 -0.545 68.9-120.6 -74.0 157.3 0.5 -19.0 -9.1 26 26 A K S S+ 0 0 77 1,-0.2 -6,-0.2 -2,-0.2 -5,-0.1 0.536 117.1 51.0 -71.5 -12.8 2.0 -18.3 -5.6 27 27 A L S S+ 0 0 75 -7,-0.1 2,-0.3 -6,-0.1 42,-0.3 0.526 105.9 67.7-101.6 -11.5 2.6 -14.7 -6.7 28 28 A T - 0 0 20 -3,-0.5 2,-0.7 -8,-0.4 -5,-0.3 -0.868 67.6-144.2-111.0 144.2 -1.1 -14.2 -7.9 29 29 A L E -A 67 0A 0 38,-2.1 38,-2.2 -2,-0.3 -9,-0.1 -0.914 25.3-148.2 -95.1 104.9 -4.4 -14.1 -6.1 30 30 A S E > -A 66 0A 6 -2,-0.7 4,-3.3 36,-0.3 5,-0.4 -0.244 37.8 -92.4 -57.3 162.1 -7.0 -15.8 -8.4 31 31 A R H > S+ 0 0 90 34,-2.4 4,-1.3 1,-0.2 -1,-0.1 0.766 134.1 47.4 -50.5 -25.4 -10.6 -14.4 -8.2 32 32 A K H > S+ 0 0 124 33,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.897 111.8 46.9 -79.9 -45.4 -11.1 -17.2 -5.6 33 33 A E H > S+ 0 0 2 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.901 115.8 47.1 -62.5 -41.6 -7.9 -16.3 -3.6 34 34 A L H X S+ 0 0 1 -4,-3.3 4,-3.0 2,-0.2 5,-0.3 0.936 112.7 47.9 -66.1 -46.6 -8.8 -12.6 -3.7 35 35 A K H X S+ 0 0 37 -4,-1.3 4,-2.3 -5,-0.4 -2,-0.2 0.952 112.6 50.2 -61.8 -46.1 -12.4 -13.3 -2.6 36 36 A E H < S+ 0 0 52 -4,-3.0 4,-0.4 2,-0.2 -2,-0.2 0.939 115.2 43.6 -45.0 -59.9 -11.1 -15.6 0.2 37 37 A L H >X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 3,-2.0 0.937 113.5 48.0 -60.0 -54.1 -8.6 -12.7 1.3 38 38 A I H 3X S+ 0 0 0 -4,-3.0 4,-2.2 1,-0.3 -1,-0.2 0.907 105.9 59.4 -56.2 -42.7 -11.1 -9.8 1.1 39 39 A K H 3< S+ 0 0 87 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.613 120.0 28.4 -64.9 -14.4 -13.7 -11.8 3.1 40 40 A K H <4 S+ 0 0 93 -3,-2.0 -2,-0.2 -4,-0.4 -1,-0.2 0.688 122.4 48.8-102.2 -38.3 -11.1 -12.0 6.0 41 41 A E H < S+ 0 0 11 -4,-3.0 2,-0.6 1,-0.2 55,-0.4 0.784 111.1 46.2 -83.0 -31.6 -9.0 -8.8 5.5 42 42 A L < + 0 0 6 -4,-2.2 -1,-0.2 -5,-0.3 5,-0.2 -0.869 65.1 176.6-117.3 94.7 -11.9 -6.2 5.2 43 43 A C + 0 0 74 -2,-0.6 2,-1.9 1,-0.2 -1,-0.1 0.506 38.9 118.1 -79.1 -6.2 -14.4 -7.0 8.0 44 44 A L S S- 0 0 103 1,-0.2 2,-2.2 2,-0.1 -1,-0.2 -0.019 78.7-116.2 -73.3 33.8 -16.9 -4.1 7.4 45 45 A G S S+ 0 0 48 -2,-1.9 -1,-0.2 1,-0.2 -2,-0.0 -0.178 102.4 77.6 77.8 -46.9 -20.1 -6.1 6.5 46 46 A E + 0 0 115 -2,-2.2 2,-2.4 1,-0.1 -1,-0.2 0.384 56.2 112.2 -86.1 7.2 -20.5 -4.9 2.9 47 47 A M + 0 0 39 -5,-0.2 2,-0.2 4,-0.1 -1,-0.1 -0.465 52.3 153.7 -72.7 66.2 -17.8 -7.3 1.7 48 48 A K > - 0 0 96 -2,-2.4 4,-2.0 1,-0.0 3,-0.2 -0.548 58.5 -93.2-101.4 165.5 -20.6 -9.2 -0.1 49 49 A E H > S+ 0 0 86 1,-0.3 4,-2.0 2,-0.2 5,-0.1 0.838 122.4 37.4 -62.8 -45.5 -20.3 -11.3 -3.3 50 50 A S H > S+ 0 0 97 2,-0.2 4,-1.9 1,-0.2 5,-0.3 0.775 112.9 59.2 -73.8 -28.7 -21.1 -8.8 -6.0 51 51 A S H > S+ 0 0 55 -3,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.878 114.0 39.6 -58.8 -38.7 -19.2 -6.0 -4.1 52 52 A I H X S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.842 114.5 49.7 -81.9 -39.2 -16.1 -8.3 -4.4 53 53 A D H X S+ 0 0 47 -4,-2.0 4,-1.5 2,-0.2 -3,-0.2 0.801 115.9 43.5 -76.7 -26.9 -16.6 -9.6 -8.0 54 54 A D H X S+ 0 0 84 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.882 115.0 49.8 -78.6 -38.7 -17.1 -6.0 -9.3 55 55 A L H >X S+ 0 0 36 -4,-1.4 4,-2.1 -5,-0.3 3,-1.5 0.972 110.1 51.6 -55.0 -54.1 -14.2 -4.8 -7.2 56 56 A M H 3X S+ 0 0 5 -4,-2.9 4,-2.7 1,-0.3 -2,-0.2 0.885 104.8 55.6 -48.6 -49.5 -12.1 -7.7 -8.6 57 57 A K H 3< S+ 0 0 136 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.740 114.3 41.0 -57.6 -25.6 -13.1 -6.6 -12.2 58 58 A S H << S+ 0 0 63 -3,-1.5 -2,-0.2 -4,-1.0 -1,-0.2 0.708 112.8 52.6 -96.3 -25.9 -11.6 -3.1 -11.4 59 59 A L H < S+ 0 0 0 -4,-2.1 15,-0.2 -5,-0.1 -2,-0.2 0.903 99.0 76.0 -73.4 -41.9 -8.5 -4.5 -9.4 60 60 A D < - 0 0 10 -4,-2.7 7,-0.1 -5,-0.2 0, 0.0 -0.303 68.0-155.7 -69.3 149.7 -7.5 -6.7 -12.4 61 61 A K S S+ 0 0 121 -2,-0.0 -1,-0.1 1,-0.0 -4,-0.1 0.522 86.7 16.3-102.2 -10.1 -5.9 -5.1 -15.5 62 62 A N S S- 0 0 106 0, 0.0 -5,-0.1 0, 0.0 -2,-0.0 0.443 98.7-106.9-148.5 -10.8 -6.8 -7.6 -18.2 63 63 A S S S+ 0 0 93 3,-0.1 -6,-0.1 -6,-0.1 -3,-0.0 0.568 75.6 132.9 79.7 19.0 -9.6 -10.0 -17.0 64 64 A D - 0 0 71 2,-0.2 3,-0.1 1,-0.1 -34,-0.0 0.733 66.2-133.6 -65.0 -24.3 -7.2 -13.0 -16.5 65 65 A Q S S+ 0 0 84 1,-0.2 -34,-2.4 -9,-0.1 2,-0.4 0.536 76.9 105.3 63.8 22.2 -8.8 -13.5 -13.1 66 66 A E E -A 30 0A 45 -36,-0.3 2,-0.8 -35,-0.1 -36,-0.3 -0.997 66.9-143.0-115.8 121.3 -5.3 -13.8 -11.5 67 67 A I E -A 29 0A 0 -38,-2.2 -38,-2.1 -2,-0.4 2,-0.1 -0.826 14.4-159.9 -93.0 105.0 -4.3 -10.7 -9.5 68 68 A D >> - 0 0 56 -2,-0.8 4,-2.9 -40,-0.2 3,-0.8 -0.375 37.2 -97.8 -70.2 158.1 -0.5 -9.9 -9.9 69 69 A F H 3> S+ 0 0 6 -42,-0.3 4,-1.7 1,-0.3 -1,-0.1 0.815 126.4 50.3 -54.8 -34.0 1.2 -7.7 -7.3 70 70 A K H 34 S+ 0 0 111 2,-0.2 4,-0.4 1,-0.1 -1,-0.3 0.807 111.3 48.1 -78.9 -27.3 0.8 -4.5 -9.5 71 71 A E H X> S+ 0 0 8 -3,-0.8 3,-2.5 2,-0.2 4,-0.6 0.970 111.1 52.6 -64.8 -53.0 -2.9 -5.3 -10.0 72 72 A Y H >X S+ 0 0 0 -4,-2.9 4,-1.8 1,-0.3 3,-0.6 0.796 94.9 69.1 -55.6 -31.4 -3.1 -5.8 -6.1 73 73 A S H 3X S+ 0 0 6 -4,-1.7 4,-2.2 -5,-0.2 -1,-0.3 0.793 90.8 62.5 -59.5 -24.0 -1.5 -2.3 -5.6 74 74 A V H <> S+ 0 0 42 -3,-2.5 4,-2.1 -4,-0.4 -1,-0.2 0.922 104.2 47.6 -63.8 -41.3 -4.8 -0.9 -7.0 75 75 A F H X S+ 0 0 141 -4,-2.0 3,-1.5 -5,-0.2 4,-0.9 0.944 107.7 51.4 -61.5 -51.0 -12.4 8.6 6.9 87 87 A F H 3X S+ 0 0 62 -4,-1.8 4,-2.2 1,-0.3 3,-0.4 0.829 103.7 58.8 -60.1 -33.4 -9.8 10.5 9.1 88 88 A L H 3< S+ 0 0 80 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.685 111.8 40.9 -68.0 -20.3 -10.9 13.8 7.4 89 89 A E H <4 S+ 0 0 129 -3,-1.5 -1,-0.2 -4,-0.5 -2,-0.2 0.510 122.3 39.6-101.1 -10.0 -14.5 13.2 8.7 90 90 A D H < S+ 0 0 113 -4,-0.9 -2,-0.2 -3,-0.4 -3,-0.2 0.809 112.3 46.7-109.7 -47.4 -13.5 11.9 12.2 91 91 A N < 0 0 109 -4,-2.2 -3,-0.1 1,-0.2 -4,-0.1 0.240 360.0 360.0 -82.6 10.1 -10.5 14.0 13.5 92 92 A K 0 0 188 -5,-0.1 -1,-0.2 0, 0.0 -2,-0.1 0.725 360.0 360.0 -84.3 360.0 -12.3 17.3 12.4 93 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 94 1 B M 0 0 190 0, 0.0 2,-0.3 0, 0.0 -51,-0.1 0.000 360.0 360.0 360.0 133.7 -13.9 -4.8 14.4 95 2 B E - 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