==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 24-NOV-09 2KQY . COMPND 2 MOLECULE: PARVALBUMIN, THYMIC; . SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; . AUTHOR M.T.HENZL . 108 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6974.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 57 52.8 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 . 3 2.8 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 . 5 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 16.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 26.9 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 1 0 1 1 1 1 0 0 0 0 0 0 0 0 0 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 . 0 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 ANTIPARALLEL 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 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 A 0 0 108 0, 0.0 48,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.9 2.1 -0.0 -1.2 2 2 A I >> + 0 0 46 2,-0.1 4,-3.1 3,-0.1 3,-1.7 0.613 360.0 73.4-113.3 -23.9 3.9 -2.9 -2.9 3 3 A T T 34 S+ 0 0 88 1,-0.3 5,-0.1 2,-0.2 -1,-0.0 0.824 83.8 70.9 -60.9 -31.8 6.4 -1.0 -5.0 4 4 A D T 34 S+ 0 0 140 1,-0.1 -1,-0.3 3,-0.1 -2,-0.1 0.741 119.3 17.9 -57.3 -22.4 8.3 -0.1 -1.9 5 5 A I T <4 S+ 0 0 24 -3,-1.7 -2,-0.2 37,-0.0 -1,-0.1 0.753 127.0 44.6-113.3 -56.6 9.3 -3.8 -1.8 6 6 A L S < S- 0 0 10 -4,-3.1 2,-0.4 1,-0.0 28,-0.1 -0.203 81.6-113.6 -83.9 179.1 8.7 -5.3 -5.3 7 7 A S >> - 0 0 56 26,-0.8 4,-3.1 1,-0.1 3,-1.8 -0.969 2.2-145.0-122.1 131.2 9.6 -3.8 -8.6 8 8 A A H 3> S+ 0 0 60 -2,-0.4 4,-0.5 1,-0.3 -1,-0.1 0.674 108.4 49.7 -63.7 -16.1 7.1 -2.6 -11.3 9 9 A K H 34 S+ 0 0 171 2,-0.1 -1,-0.3 3,-0.1 24,-0.0 0.431 116.0 41.3-100.8 -2.8 9.7 -3.8 -13.8 10 10 A D H <4 S+ 0 0 48 -3,-1.8 4,-0.4 23,-0.2 -2,-0.2 0.686 107.1 58.6-111.8 -33.3 10.1 -7.2 -12.1 11 11 A I H >X S+ 0 0 19 -4,-3.1 4,-1.7 22,-0.2 3,-1.4 0.975 113.8 36.4 -62.2 -57.9 6.5 -8.0 -11.2 12 12 A E H 3X S+ 0 0 131 -4,-0.5 4,-0.8 1,-0.3 -1,-0.2 0.752 116.1 57.0 -67.3 -23.9 5.1 -7.9 -14.7 13 13 A S H 34 S+ 0 0 52 1,-0.2 -1,-0.3 2,-0.1 -2,-0.2 0.503 111.5 42.8 -84.5 -5.0 8.3 -9.4 -16.0 14 14 A A H X> S+ 0 0 15 -3,-1.4 3,-1.1 -4,-0.4 4,-1.1 0.634 99.6 71.0-110.3 -24.9 7.8 -12.4 -13.6 15 15 A L H 3< S+ 0 0 36 -4,-1.7 3,-0.5 1,-0.3 -2,-0.1 0.985 114.1 23.6 -56.0 -66.2 4.1 -13.0 -14.2 16 16 A S T 3< S+ 0 0 96 -4,-0.8 -1,-0.3 1,-0.2 -2,-0.1 -0.122 112.7 78.3 -93.9 36.7 4.4 -14.3 -17.8 17 17 A S T <4 S+ 0 0 34 -3,-1.1 3,-0.2 1,-0.1 -1,-0.2 0.697 95.4 38.5-111.3 -34.2 8.0 -15.4 -17.2 18 18 A C S < S+ 0 0 52 -4,-1.1 -2,-0.1 -3,-0.5 6,-0.1 -0.216 84.6 102.7-111.7 40.8 7.5 -18.6 -15.2 19 19 A Q S S+ 0 0 141 -3,-0.0 2,-0.3 0, 0.0 -1,-0.2 0.132 78.5 50.6-107.0 17.6 4.4 -19.9 -17.1 20 20 A A S > S- 0 0 59 -3,-0.2 4,-0.7 1,-0.0 -3,-0.0 -0.914 81.6-116.7-146.1 171.2 6.4 -22.5 -19.1 21 21 A A T 4 S+ 0 0 108 -2,-0.3 -1,-0.0 1,-0.2 -3,-0.0 0.642 119.8 32.3 -85.3 -16.5 8.9 -25.3 -18.7 22 22 A D T 4 S+ 0 0 143 3,-0.0 3,-0.2 1,-0.0 -1,-0.2 0.457 107.9 69.2-115.1 -8.6 11.6 -23.4 -20.7 23 23 A S T 4 S+ 0 0 44 1,-0.2 2,-1.3 2,-0.0 -2,-0.1 0.798 89.3 66.0 -80.0 -30.6 10.5 -19.9 -19.7 24 24 A F S < S+ 0 0 111 -4,-0.7 -1,-0.2 4,-0.1 2,-0.1 -0.622 74.7 149.2 -94.3 76.7 11.7 -20.4 -16.1 25 25 A N > - 0 0 57 -2,-1.3 4,-1.7 -3,-0.2 3,-0.5 -0.408 68.2 -82.5-100.5 178.9 15.5 -20.7 -16.7 26 26 A Y T 4 S+ 0 0 173 1,-0.3 4,-0.5 2,-0.2 -1,-0.0 0.808 134.3 49.5 -50.5 -31.0 18.5 -19.8 -14.5 27 27 A K T >> S+ 0 0 136 2,-0.2 4,-1.8 1,-0.2 3,-0.8 0.861 102.6 59.0 -77.2 -37.7 18.0 -16.3 -15.9 28 28 A S T 34 S+ 0 0 8 -3,-0.5 -2,-0.2 1,-0.3 -1,-0.2 0.825 103.3 53.9 -60.6 -31.9 14.3 -16.2 -15.1 29 29 A F T 3< S+ 0 0 90 -4,-1.7 3,-0.3 1,-0.2 -1,-0.3 0.731 107.6 51.1 -74.7 -22.6 15.2 -16.8 -11.5 30 30 A F T <4 S+ 0 0 158 -3,-0.8 -2,-0.2 -4,-0.5 -1,-0.2 0.803 114.1 41.8 -83.1 -32.2 17.6 -13.8 -11.5 31 31 A S S < S+ 0 0 59 -4,-1.8 -1,-0.2 -18,-0.1 -2,-0.2 0.112 88.2 143.0-100.8 19.8 15.0 -11.4 -13.0 32 32 A T S S- 0 0 16 -3,-0.3 -21,-0.1 -5,-0.1 -18,-0.1 -0.083 72.3 -96.4 -56.8 160.0 12.2 -12.8 -10.8 33 33 A V - 0 0 14 -22,-0.2 -26,-0.8 1,-0.1 -22,-0.2 0.833 58.2-115.7 -47.4 -36.1 9.6 -10.3 -9.4 34 34 A G S > S+ 0 0 14 -24,-0.1 3,-0.9 -28,-0.1 -1,-0.1 -0.125 95.5 94.2 125.2 -37.5 11.7 -10.2 -6.3 35 35 A L G > S+ 0 0 9 1,-0.3 3,-1.9 2,-0.2 8,-0.1 0.945 90.9 45.1 -50.5 -56.2 9.4 -11.7 -3.7 36 36 A S G 3 S+ 0 0 34 1,-0.3 -1,-0.3 72,-0.0 -7,-0.0 0.680 119.4 45.6 -63.0 -16.5 10.9 -15.2 -4.1 37 37 A S G < S+ 0 0 78 -3,-0.9 -1,-0.3 2,-0.1 -2,-0.2 -0.073 97.4 101.9-116.9 31.0 14.3 -13.5 -4.0 38 38 A K S < S- 0 0 63 -3,-1.9 -3,-0.1 1,-0.1 -4,-0.1 -0.460 76.4 -86.4-106.0-179.8 13.6 -11.2 -1.0 39 39 A T >> - 0 0 75 -2,-0.2 2,-2.4 1,-0.1 4,-1.1 -0.538 46.3 -95.9 -88.8 155.0 14.5 -11.4 2.7 40 40 A P T 34 S+ 0 0 76 0, 0.0 -1,-0.1 0, 0.0 64,-0.0 -0.416 115.2 43.2 -69.7 75.3 12.6 -13.3 5.4 41 41 A D T 3> S+ 0 0 103 -2,-2.4 4,-0.6 62,-0.0 62,-0.0 0.096 102.1 56.4-179.0 -44.9 10.5 -10.3 6.6 42 42 A Q H <> S+ 0 0 67 -3,-0.9 4,-0.8 1,-0.2 3,-0.2 0.770 96.1 69.5 -77.2 -27.0 9.3 -8.3 3.6 43 43 A I H >X S+ 0 0 0 -4,-1.1 3,-1.8 1,-0.2 4,-1.0 0.937 95.7 51.9 -55.7 -50.8 7.5 -11.3 2.2 44 44 A K H 3> S+ 0 0 93 1,-0.3 4,-1.0 2,-0.2 3,-0.5 0.838 104.5 58.2 -55.7 -34.2 4.9 -11.4 4.9 45 45 A K H 3< S+ 0 0 142 -4,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.716 103.6 53.2 -69.2 -20.4 4.3 -7.7 4.2 46 46 A V H X< S+ 0 0 7 -3,-1.8 3,-0.6 -4,-0.8 -1,-0.2 0.687 103.2 56.3 -86.5 -21.0 3.4 -8.7 0.6 47 47 A F H >X S+ 0 0 2 -4,-1.0 4,-1.3 -3,-0.5 3,-1.2 0.726 93.6 68.1 -81.7 -23.6 0.9 -11.3 1.8 48 48 A G T 3< S+ 0 0 22 -4,-1.0 -1,-0.2 1,-0.2 -2,-0.1 0.559 94.8 58.4 -72.6 -6.6 -1.1 -8.7 3.8 49 49 A I T <4 S+ 0 0 86 -3,-0.6 -1,-0.2 1,-0.1 -2,-0.2 0.536 101.0 55.5 -97.4 -10.4 -2.1 -7.1 0.5 50 50 A L T <4 S+ 0 0 20 -3,-1.2 -2,-0.2 -4,-0.1 -3,-0.1 0.920 84.9 89.6 -86.0 -52.3 -3.7 -10.3 -0.9 51 51 A D S < S- 0 0 11 -4,-1.3 7,-0.1 1,-0.1 47,-0.0 0.035 80.5-125.5 -43.0 154.1 -6.2 -11.0 1.9 52 52 A Q S S- 0 0 113 1,-0.1 -1,-0.1 0, 0.0 6,-0.1 0.924 96.2 -16.7 -72.0 -46.4 -9.6 -9.3 1.5 53 53 A D S S- 0 0 140 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.114 93.1-104.6-146.7 19.6 -9.6 -7.6 4.9 54 54 A K + 0 0 107 1,-0.1 4,-0.1 3,-0.0 -6,-0.0 0.937 56.0 165.2 51.9 53.0 -6.8 -9.5 6.8 55 55 A S - 0 0 91 2,-0.3 -1,-0.1 1,-0.0 3,-0.1 0.527 68.0 -84.2 -75.7 -5.0 -9.3 -11.4 8.9 56 56 A G S S+ 0 0 40 1,-0.1 2,-0.3 42,-0.0 -5,-0.1 -0.419 100.9 27.6 137.5 -62.2 -6.5 -13.7 9.8 57 57 A F - 0 0 109 41,-0.1 2,-0.6 42,-0.0 -2,-0.3 -0.828 67.7-124.2-129.1 167.8 -6.1 -16.4 7.1 58 58 A I E -A 97 0A 3 39,-2.6 39,-1.7 -2,-0.3 -7,-0.0 -0.902 27.2-164.3-119.1 103.5 -6.7 -16.7 3.4 59 59 A E E >> -A 96 0A 93 -2,-0.6 4,-1.7 37,-0.3 3,-1.0 -0.222 44.3 -89.3 -77.8 171.6 -8.9 -19.6 2.4 60 60 A E H 3> S+ 0 0 82 35,-0.9 4,-1.2 1,-0.3 -1,-0.1 0.758 126.8 65.5 -52.2 -24.7 -9.3 -21.0 -1.1 61 61 A E H 34 S+ 0 0 104 1,-0.2 -1,-0.3 2,-0.2 3,-0.2 0.935 111.9 29.9 -64.6 -47.8 -12.0 -18.4 -1.5 62 62 A E H X4 S+ 0 0 35 -3,-1.0 3,-0.7 1,-0.2 -1,-0.2 0.537 111.5 70.4 -88.4 -8.4 -9.7 -15.5 -1.2 63 63 A L H >< S+ 0 0 8 -4,-1.7 3,-1.7 1,-0.2 -2,-0.2 0.771 83.3 68.8 -78.1 -27.2 -6.8 -17.5 -2.7 64 64 A Q T 3< S+ 0 0 63 -4,-1.2 13,-2.5 1,-0.3 3,-0.4 0.532 91.2 65.0 -68.8 -4.4 -8.5 -17.4 -6.1 65 65 A L T X + 0 0 51 -3,-0.7 3,-1.6 11,-0.2 4,-0.5 0.152 65.9 106.5-103.1 16.9 -7.7 -13.7 -6.1 66 66 A F G X S+ 0 0 44 -3,-1.7 3,-0.7 1,-0.3 4,-0.5 0.789 75.4 58.5 -65.0 -27.6 -4.0 -14.3 -6.2 67 67 A L G 3> S+ 0 0 25 -3,-0.4 4,-1.1 1,-0.2 7,-0.4 0.454 96.2 65.1 -81.0 -0.4 -3.9 -13.2 -9.8 68 68 A K G <4 S+ 0 0 109 -3,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.633 93.5 58.1 -94.1 -18.0 -5.4 -9.9 -8.7 69 69 A N T <4 S+ 0 0 53 -3,-0.7 -2,-0.2 -4,-0.5 -1,-0.1 0.702 122.2 24.1 -83.3 -21.6 -2.3 -8.9 -6.7 70 70 A F T 4 S+ 0 0 45 -4,-0.5 2,-0.3 1,-0.3 -2,-0.2 0.803 129.8 25.6-106.8 -53.9 -0.1 -9.1 -9.8 71 71 A S < - 0 0 40 -4,-1.1 -1,-0.3 -5,-0.1 -59,-0.0 -0.742 53.1-154.0-113.3 161.9 -2.4 -8.6 -12.8 72 72 A S S S+ 0 0 121 -2,-0.3 -4,-0.1 -3,-0.1 -1,-0.1 0.197 91.0 58.5-117.0 12.1 -5.7 -6.8 -13.2 73 73 A S S S+ 0 0 109 -6,-0.3 2,-0.7 1,-0.1 -5,-0.1 0.742 79.0 89.0-108.2 -39.0 -6.9 -8.9 -16.2 74 74 A A - 0 0 30 -7,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.510 65.3-154.9 -67.3 107.9 -6.9 -12.4 -14.7 75 75 A R - 0 0 175 -2,-0.7 2,-0.3 1,-0.2 -1,-0.2 0.955 60.6 -38.9 -45.5 -74.6 -10.4 -12.9 -13.2 76 76 A V S S- 0 0 35 1,-0.1 -11,-0.2 -3,-0.1 -1,-0.2 -0.984 70.5 -75.6-155.1 160.7 -9.4 -15.5 -10.6 77 77 A L - 0 0 9 -13,-2.5 2,-0.2 -2,-0.3 -13,-0.1 0.041 47.3-151.0 -51.4 166.6 -7.3 -18.6 -10.2 78 78 A T >> - 0 0 68 0, 0.0 2,-2.8 0, 0.0 4,-1.5 -0.574 42.1 -57.0-128.9-167.8 -8.4 -21.9 -11.7 79 79 A S T 45S+ 0 0 91 1,-0.2 -2,-0.0 -2,-0.2 0, 0.0 -0.328 133.4 29.2 -74.7 61.0 -8.1 -25.7 -11.2 80 80 A A T >5S+ 0 0 58 -2,-2.8 4,-1.4 0, 0.0 -1,-0.2 0.132 114.4 54.0 178.9 -37.8 -4.3 -25.5 -11.2 81 81 A E H >5S+ 0 0 70 -3,-0.4 4,-0.6 2,-0.2 5,-0.2 0.914 112.9 41.5 -81.5 -47.8 -3.2 -22.1 -9.9 82 82 A T H X5S+ 0 0 7 -4,-1.5 4,-3.2 2,-0.2 5,-0.3 0.845 119.5 46.7 -68.6 -34.4 -5.1 -22.1 -6.6 83 83 A K H >> S+ 0 0 55 3,-0.1 4,-2.0 2,-0.1 3,-1.2 0.769 122.8 48.8-111.5 -56.7 2.0 -15.5 6.9 100 100 A E H 3> S+ 0 0 138 1,-0.3 4,-0.5 2,-0.2 -56,-0.0 0.809 118.5 45.1 -56.3 -30.4 4.3 -18.1 8.3 101 101 A E H 34 S+ 0 0 8 2,-0.1 -1,-0.3 3,-0.1 -2,-0.1 0.586 110.7 57.1 -88.8 -12.5 3.0 -20.5 5.6 102 102 A F H X> S+ 0 0 5 -3,-1.2 3,-2.8 2,-0.2 4,-1.9 0.966 106.4 42.0 -80.9 -62.8 3.3 -17.8 2.9 103 103 A Q H 3X S+ 0 0 44 -4,-2.0 4,-2.2 1,-0.3 5,-0.2 0.795 105.7 68.1 -55.2 -28.8 6.9 -16.8 3.1 104 104 A S H 3< S+ 0 0 70 -4,-0.5 -1,-0.3 -5,-0.4 -2,-0.2 0.644 108.7 37.3 -66.5 -13.5 7.6 -20.6 3.4 105 105 A L H X4 S+ 0 0 33 -3,-2.8 3,-0.8 2,-0.1 -2,-0.2 0.771 112.2 54.4-104.7 -40.3 6.4 -20.8 -0.2 106 106 A V H 3< S+ 0 0 13 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.2 0.923 103.9 55.8 -61.1 -46.2 7.8 -17.6 -1.7 107 107 A K T 3< 0 0 120 -4,-2.2 -1,-0.3 1,-0.3 -3,-0.1 0.704 360.0 360.0 -60.2 -18.5 11.3 -18.4 -0.6 108 108 A A < 0 0 102 -3,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.797 360.0 360.0 -84.8 360.0 10.8 -21.7 -2.6