==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL BINDING PROTEIN 06-NOV-08 2KAJ . COMPND 2 MOLECULE: FERREDOXIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNECHOCYSTIS SP. PCC 6803; . AUTHOR X.XU,M.UBBINK,D.B.KNAFF . 96 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5421.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 52 54.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 14.6 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 . 1 1.0 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 . 11 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 10.4 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 1 0 0 1 0 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 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 PARALLEL BRIDGES PER LADDER . 1 0 1 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 0 102 0, 0.0 17,-0.1 0, 0.0 19,-0.0 0.000 360.0 360.0 360.0 70.9 2.1 -0.0 -1.2 2 2 A S - 0 0 53 17,-0.1 2,-0.3 15,-0.1 17,-0.3 -0.221 360.0-151.0 -58.2 146.5 3.8 3.4 -1.2 3 3 A Y E -A 18 0A 103 15,-2.7 15,-1.7 78,-0.2 2,-0.6 -0.879 28.7 -87.7-122.8 154.9 4.7 4.9 -4.6 4 4 A T E -A 17 0A 69 -2,-0.3 81,-1.4 13,-0.2 2,-0.7 -0.446 44.1-166.3 -63.0 109.6 7.4 7.2 -5.8 5 5 A V E -Ab 16 85A 0 11,-2.9 11,-1.9 -2,-0.6 2,-0.5 -0.865 7.6-151.2-105.3 105.1 6.0 10.7 -5.3 6 6 A K E -Ab 15 86A 91 79,-3.2 81,-0.8 -2,-0.7 2,-0.8 -0.631 7.6-164.2 -77.7 119.4 8.0 13.4 -7.1 7 7 A L E -Ab 14 87A 0 7,-1.7 7,-1.4 -2,-0.5 2,-0.2 -0.808 7.9-155.7-108.5 91.9 7.8 16.7 -5.3 8 8 A I E +Ab 13 88A 42 79,-1.9 81,-1.4 -2,-0.8 5,-0.2 -0.461 21.3 171.0 -68.3 131.4 9.0 19.4 -7.7 9 9 A T E > -A 12 0A 30 3,-1.5 3,-1.6 -2,-0.2 81,-0.1 -0.983 46.3-122.5-143.2 153.2 10.2 22.5 -5.9 10 10 A P T 3 S+ 0 0 105 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.564 114.0 56.5 -69.7 -8.0 12.1 25.8 -6.7 11 11 A D T 3 S- 0 0 157 1,-0.4 2,-0.2 0, 0.0 -3,-0.0 0.119 127.4 -62.6-109.3 18.2 14.8 24.8 -4.3 12 12 A G E < -A 9 0A 38 -3,-1.6 -3,-1.5 2,-0.0 2,-0.5 -0.790 60.3 -70.9 131.7-175.2 15.5 21.4 -6.0 13 13 A E E +A 8 0A 145 -2,-0.2 2,-0.2 -5,-0.2 -5,-0.2 -0.962 45.7 176.9-126.1 116.1 13.8 18.1 -6.8 14 14 A S E -A 7 0A 55 -7,-1.4 -7,-1.7 -2,-0.5 2,-0.3 -0.639 18.5-148.4-111.4 170.3 13.0 15.6 -4.1 15 15 A S E +A 6 0A 84 -9,-0.2 2,-0.3 -2,-0.2 -9,-0.2 -0.830 18.0 178.7-145.1 101.9 11.3 12.2 -4.2 16 16 A I E -A 5 0A 12 -11,-1.9 -11,-2.9 -2,-0.3 2,-0.6 -0.687 28.0-121.8-102.6 156.8 9.2 11.0 -1.2 17 17 A E E -A 4 0A 130 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.2 -0.872 32.3-178.6-102.3 115.6 7.3 7.7 -0.8 18 18 A C E -A 3 0A 1 -15,-1.7 -15,-2.7 -2,-0.6 2,-0.2 -0.860 17.7-133.0-114.3 148.3 3.5 8.2 -0.1 19 19 A S > - 0 0 40 -2,-0.3 3,-1.0 -17,-0.3 -17,-0.1 -0.489 22.8-115.8 -94.3 166.4 0.9 5.5 0.5 20 20 A D T 3 S+ 0 0 62 1,-0.3 62,-0.1 62,-0.2 -1,-0.1 0.791 117.6 48.0 -70.3 -28.3 -2.6 5.2 -1.1 21 21 A D T 3 S+ 0 0 140 60,-0.1 2,-0.3 2,-0.1 -1,-0.3 -0.197 107.8 70.5-105.2 40.0 -4.1 5.7 2.4 22 22 A T S < S- 0 0 51 -3,-1.0 2,-0.4 57,-0.1 -4,-0.1 -0.948 81.4-102.5-148.5 166.9 -2.0 8.7 3.3 23 23 A Y > - 0 0 80 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.784 18.9-137.2 -98.1 137.1 -1.5 12.4 2.5 24 24 A I H > S+ 0 0 0 55,-0.9 4,-1.1 -2,-0.4 53,-0.2 0.827 105.4 56.5 -58.0 -32.6 1.4 13.5 0.3 25 25 A L H >> S+ 0 0 5 51,-2.5 4,-3.0 2,-0.2 3,-0.9 0.971 105.1 47.8 -64.1 -56.1 1.9 16.4 2.8 26 26 A D H 3> S+ 0 0 63 50,-0.3 4,-2.1 1,-0.3 -2,-0.2 0.898 112.6 50.2 -52.0 -44.7 2.4 14.2 5.9 27 27 A A H 3X S+ 0 0 16 -4,-2.0 4,-0.5 2,-0.2 -1,-0.3 0.768 114.9 46.1 -66.2 -25.6 4.8 12.0 3.9 28 28 A A H XX>S+ 0 0 0 -4,-1.1 5,-2.5 -3,-0.9 4,-1.9 0.958 114.5 41.8 -80.7 -58.7 6.7 15.2 2.9 29 29 A E H 3<5S+ 0 0 53 -4,-3.0 -2,-0.2 1,-0.3 -3,-0.2 0.844 109.5 62.1 -57.8 -34.7 6.9 17.0 6.2 30 30 A E H 3<5S+ 0 0 153 -4,-2.1 -1,-0.3 -5,-0.4 -2,-0.2 0.836 111.2 38.0 -60.9 -33.3 7.8 13.7 7.9 31 31 A A H <<5S- 0 0 73 -3,-1.0 -1,-0.2 -4,-0.5 -2,-0.2 0.713 124.0-102.9 -89.4 -24.4 10.9 13.5 5.7 32 32 A G T <5S+ 0 0 57 -4,-1.9 -3,-0.2 -5,-0.0 -2,-0.1 0.674 73.0 141.5 107.9 25.5 11.6 17.2 5.9 33 33 A L < - 0 0 31 -5,-2.5 -4,-0.2 -8,-0.2 -5,-0.1 0.823 45.9-151.6 -66.2 -31.6 10.4 18.4 2.5 34 34 A D - 0 0 130 -6,-0.2 -5,-0.0 -9,-0.1 -9,-0.0 0.982 21.9-173.1 56.1 64.2 9.0 21.6 4.1 35 35 A L - 0 0 8 -10,-0.2 2,-1.5 1,-0.1 -1,-0.1 -0.462 37.4 -87.1 -87.1 160.6 6.2 22.1 1.5 36 36 A P S S+ 0 0 32 0, 0.0 2,-0.3 0, 0.0 54,-0.1 -0.499 73.7 140.3 -69.8 90.2 3.9 25.2 1.4 37 37 A Y + 0 0 84 -2,-1.5 10,-0.0 1,-0.1 0, 0.0 -0.949 24.9 162.6-134.5 154.3 1.2 24.2 3.8 38 38 A S S S+ 0 0 97 -2,-0.3 -1,-0.1 0, 0.0 6,-0.0 0.553 84.5 28.8-132.5 -58.2 -0.9 25.9 6.5 39 39 A C S S- 0 0 40 1,-0.0 -2,-0.1 2,-0.0 5,-0.0 0.797 73.6-170.8 -80.2 -30.6 -4.0 23.9 7.4 40 40 A R + 0 0 139 1,-0.2 -3,-0.0 -15,-0.0 -14,-0.0 0.840 68.9 78.6 39.0 42.4 -2.4 20.6 6.5 41 41 A A S S- 0 0 70 37,-0.0 -1,-0.2 0, 0.0 -2,-0.0 0.483 111.1 -80.6-141.3 -39.5 -5.8 19.1 7.0 42 42 A G S S+ 0 0 14 19,-0.0 3,-0.0 20,-0.0 36,-0.0 0.600 94.1 94.0 126.6 69.4 -7.9 19.8 3.9 43 43 A A S S+ 0 0 66 18,-0.1 2,-0.2 19,-0.1 18,-0.0 0.062 72.2 57.4-173.3 40.9 -9.4 23.2 3.6 44 44 A C - 0 0 17 1,-0.0 20,-0.3 -6,-0.0 19,-0.2 -0.873 65.6-127.6-157.6-171.8 -7.1 25.5 1.6 45 45 A S S S+ 0 0 0 -2,-0.2 3,-0.5 18,-0.1 46,-0.1 0.353 87.9 86.3-129.4 -3.1 -5.3 26.0 -1.7 46 46 A T S S+ 0 0 43 1,-0.2 44,-0.3 46,-0.1 45,-0.2 0.770 92.4 49.3 -70.9 -26.0 -1.7 26.6 -0.4 47 47 A C S S+ 0 0 2 42,-0.1 29,-2.2 43,-0.1 -1,-0.2 0.558 86.2 118.0 -88.5 -10.1 -1.1 22.9 -0.3 48 48 A A E -C 75 0A 1 -3,-0.5 43,-0.7 27,-0.3 2,-0.4 -0.288 47.0-165.4 -59.1 138.9 -2.4 22.5 -3.8 49 49 A G E -C 74 0A 0 25,-1.4 25,-1.9 23,-0.2 2,-0.3 -0.984 26.0-113.7-135.8 126.5 0.2 21.2 -6.3 50 50 A K E -CD 73 88A 67 38,-1.6 38,-2.2 -2,-0.4 2,-0.4 -0.369 40.5-169.7 -57.4 112.6 0.1 21.2 -10.1 51 51 A I + 0 0 24 21,-1.7 36,-0.1 -2,-0.3 5,-0.1 -0.892 31.0 139.0-111.7 138.6 -0.1 17.6 -11.1 52 52 A T + 0 0 111 34,-0.4 -1,-0.1 -2,-0.4 35,-0.1 0.040 64.1 62.1-166.8 37.6 0.3 16.2 -14.6 53 53 A A S S- 0 0 51 31,-0.0 2,-0.2 0, 0.0 34,-0.1 0.037 111.2 -4.3-157.8 31.8 2.4 13.0 -14.4 54 54 A G S S- 0 0 43 31,-0.2 2,-0.3 32,-0.1 31,-0.2 -0.694 79.6 -89.8 179.8-123.5 0.4 10.6 -12.3 55 55 A S - 0 0 52 28,-0.4 28,-0.6 -2,-0.2 2,-0.3 -0.910 26.9-175.5-179.5 152.7 -2.8 10.6 -10.3 56 56 A V - 0 0 31 -2,-0.3 2,-0.5 25,-0.2 23,-0.1 -0.933 23.7-122.8-150.8 171.9 -4.3 11.3 -6.9 57 57 A D + 0 0 81 -2,-0.3 23,-1.0 -37,-0.1 2,-0.3 -0.933 27.3 166.2-128.4 108.9 -7.5 11.2 -4.8 58 58 A Q + 0 0 22 -2,-0.5 21,-0.1 21,-0.2 17,-0.1 -0.583 23.9 136.5-120.5 68.3 -8.8 14.3 -3.2 59 59 A S S S+ 0 0 105 -2,-0.3 -1,-0.1 1,-0.2 20,-0.1 0.187 72.5 56.4 -96.6 15.4 -12.4 13.5 -2.2 60 60 A D S S+ 0 0 103 18,-0.4 -1,-0.2 -3,-0.1 19,-0.1 0.583 79.0 109.3-116.5 -22.6 -11.9 15.2 1.2 61 61 A Q - 0 0 44 17,-0.4 -18,-0.1 1,-0.1 -19,-0.0 0.003 43.7-170.6 -51.7 163.0 -10.9 18.7 0.1 62 62 A S S S+ 0 0 102 -18,-0.2 -1,-0.1 0, 0.0 -19,-0.1 0.053 70.5 62.8-147.8 25.6 -13.3 21.5 0.6 63 63 A F S S+ 0 0 79 -19,-0.2 -18,-0.1 2,-0.0 -2,-0.0 0.724 85.5 65.6-116.1 -60.2 -11.6 24.4 -1.4 64 64 A L - 0 0 11 -20,-0.3 10,-0.0 1,-0.1 -19,-0.0 -0.088 53.3-172.5 -62.3 166.9 -11.4 23.5 -5.0 65 65 A D - 0 0 125 -3,-0.0 -1,-0.1 0, 0.0 -2,-0.0 0.609 58.0 -64.0-125.4 -66.1 -14.5 23.1 -7.2 66 66 A D S > S+ 0 0 118 3,-0.0 4,-1.6 0, 0.0 5,-0.1 0.293 124.1 59.2-160.9 -40.6 -13.8 21.8 -10.7 67 67 A D H > S+ 0 0 116 2,-0.2 4,-1.5 1,-0.2 -3,-0.1 0.856 105.8 52.6 -70.4 -35.9 -11.7 24.3 -12.6 68 68 A Q H >>S+ 0 0 51 2,-0.2 4,-1.3 1,-0.2 5,-1.2 0.966 111.3 43.6 -64.3 -54.7 -8.9 24.2 -10.0 69 69 A I H 45S+ 0 0 57 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.856 107.6 62.4 -59.6 -36.1 -8.5 20.4 -10.1 70 70 A E H <5S+ 0 0 157 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.899 101.3 51.3 -56.6 -43.1 -8.8 20.5 -13.9 71 71 A A H <5S- 0 0 52 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.864 124.8-103.2 -63.2 -37.1 -5.6 22.6 -14.1 72 72 A G T <5S+ 0 0 4 -4,-1.3 -21,-1.7 1,-0.2 2,-0.8 0.239 70.7 145.2 131.0 -10.6 -3.8 20.1 -11.8 73 73 A Y E < +C 50 0A 20 -5,-1.2 2,-0.5 -23,-0.3 -1,-0.2 -0.446 25.0 179.6 -63.0 104.2 -3.8 21.9 -8.5 74 74 A V E -C 49 0A 4 -25,-1.9 -25,-1.4 -2,-0.8 2,-0.6 -0.944 33.0-119.0-114.9 123.8 -4.1 19.0 -6.0 75 75 A L E > -C 48 0A 0 -2,-0.5 3,-1.9 -27,-0.3 -27,-0.3 -0.426 20.4-163.8 -61.3 106.9 -4.2 19.7 -2.3 76 76 A T G > S+ 0 0 3 -29,-2.2 -51,-2.5 -2,-0.6 3,-0.7 0.721 87.7 67.1 -65.1 -20.6 -1.2 17.7 -0.9 77 77 A C G 3 S+ 0 0 2 1,-0.2 -1,-0.3 -53,-0.2 -2,-0.1 0.509 119.1 20.5 -77.7 -4.1 -2.8 18.1 2.5 78 78 A V G < S+ 0 0 0 -3,-1.9 -18,-0.4 -31,-0.1 2,-0.4 -0.121 94.1 122.4-157.9 46.9 -5.5 15.8 1.3 79 79 A A < - 0 0 0 -3,-0.7 -55,-0.9 -5,-0.1 -21,-0.2 -0.948 43.3-155.8-119.3 135.8 -4.3 13.8 -1.7 80 80 A Y - 0 0 51 -23,-1.0 2,-1.8 -2,-0.4 -60,-0.1 -0.811 8.2-158.1-113.0 91.4 -4.1 10.1 -2.1 81 81 A P - 0 0 0 0, 0.0 -78,-0.2 0, 0.0 -25,-0.2 -0.473 10.5-177.3 -69.8 84.7 -1.5 9.1 -4.7 82 82 A T S S+ 0 0 56 -2,-1.8 2,-0.3 -62,-0.1 -62,-0.2 0.774 71.9 5.9 -54.3 -26.4 -2.7 5.7 -5.6 83 83 A S S S- 0 0 35 -28,-0.6 -28,-0.4 1,-0.1 -80,-0.1 -0.870 108.1 -46.5-147.0 178.5 0.4 5.5 -7.9 84 84 A D + 0 0 85 -2,-0.3 2,-0.3 -30,-0.1 -79,-0.2 -0.145 63.4 165.2 -50.7 143.0 3.5 7.3 -8.8 85 85 A C E -b 5 0A 2 -81,-1.4 -79,-3.2 -31,-0.2 2,-0.3 -0.961 38.9-132.9-155.4 168.9 3.0 11.0 -9.5 86 86 A T E -b 6 0A 26 -2,-0.3 -34,-0.4 -81,-0.2 2,-0.2 -0.632 25.0-169.3-131.5 75.1 4.9 14.3 -9.9 87 87 A I E -b 7 0A 0 -81,-0.8 -79,-1.9 -2,-0.3 2,-1.0 -0.469 14.7-143.7 -67.8 128.6 3.2 17.0 -7.8 88 88 A E E -bD 8 50A 45 -38,-2.2 -38,-1.6 -2,-0.2 -79,-0.1 -0.782 19.2-157.6 -98.4 94.8 4.5 20.5 -8.6 89 89 A T + 0 0 9 -81,-1.4 -40,-0.1 -2,-1.0 -39,-0.1 0.014 67.8 51.9 -61.0 174.4 4.5 22.4 -5.3 90 90 A H S S+ 0 0 88 -44,-0.3 -1,-0.2 -42,-0.1 -41,-0.1 0.963 75.6 116.9 58.8 55.4 4.5 26.2 -5.1 91 91 A K + 0 0 72 -43,-0.7 -1,-0.1 -45,-0.2 -3,-0.1 -0.314 33.7 96.4-149.0 57.4 1.4 26.6 -7.4 92 92 A E >> + 0 0 40 2,-0.1 3,-1.7 -46,-0.1 4,-1.0 0.608 64.9 76.2-117.2 -26.2 -1.4 28.2 -5.4 93 93 A E T 34 S+ 0 0 160 1,-0.3 -47,-0.1 2,-0.2 -2,-0.0 0.748 79.9 78.0 -58.9 -23.2 -1.0 31.8 -6.4 94 94 A D T 34 S+ 0 0 98 1,-0.2 -1,-0.3 0, 0.0 -2,-0.1 0.862 98.5 42.1 -54.4 -38.0 -2.7 30.8 -9.7 95 95 A L T <4 0 0 43 -3,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.983 360.0 360.0 -73.4 -62.4 -6.0 30.8 -7.8 96 96 A Y < 0 0 192 -4,-1.0 -1,-0.2 -51,-0.0 -4,-0.0 -0.318 360.0 360.0 -59.3 360.0 -5.7 34.0 -5.8