==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 21-AUG-06 2I4A . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ACETOBACTER ACETI; . AUTHOR C.M.STARKS,T.J.KAPPOCK . 107 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5815.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 78 72.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 13.1 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.9 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 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 26.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 3.7 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 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 1 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 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 S 0 0 116 0, 0.0 49,-0.2 0, 0.0 50,-0.1 0.000 360.0 360.0 360.0 179.5 -7.4 13.2 10.9 2 2 A E - 0 0 97 2,-0.1 53,-0.2 45,-0.1 45,-0.2 0.439 360.0-134.9 -91.0 -2.4 -8.4 9.5 11.2 3 3 A H + 0 0 63 1,-0.2 52,-2.9 43,-0.1 2,-0.5 0.853 51.4 151.8 53.5 39.7 -11.6 9.9 9.2 4 4 A T E -a 55 0A 49 50,-0.2 2,-0.4 52,-0.1 -1,-0.2 -0.914 24.0-170.9-114.3 125.9 -13.4 7.8 11.7 5 5 A L E -a 56 0A 70 50,-3.0 52,-2.9 -2,-0.5 2,-0.7 -0.900 24.8-133.0-115.1 141.8 -17.2 8.3 12.3 6 6 A A E -a 57 0A 95 -2,-0.4 2,-0.4 50,-0.2 52,-0.2 -0.850 35.8-169.2 -91.2 115.1 -19.6 7.0 14.9 7 7 A V - 0 0 5 50,-2.8 52,-0.4 -2,-0.7 2,-0.2 -0.881 7.0-158.7-113.5 140.3 -22.5 5.8 12.8 8 8 A S > - 0 0 35 -2,-0.4 4,-1.5 50,-0.1 3,-0.3 -0.629 37.0-101.1-108.3 171.2 -26.0 4.7 14.1 9 9 A D T 4 S+ 0 0 26 1,-0.2 4,-0.4 -2,-0.2 3,-0.3 0.898 124.9 49.8 -56.2 -39.4 -28.7 2.6 12.6 10 10 A S T 4 S+ 0 0 112 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.813 116.7 38.8 -74.8 -26.6 -30.5 5.8 11.7 11 11 A S T > S+ 0 0 31 -3,-0.3 4,-3.0 1,-0.1 5,-0.3 0.494 87.8 94.8 -99.4 -2.5 -27.5 7.4 10.0 12 12 A F H X>S+ 0 0 9 -4,-1.5 4,-2.4 -3,-0.3 5,-1.8 0.858 82.3 53.5 -58.2 -42.1 -26.1 4.4 8.3 13 13 A D H 4>S+ 0 0 75 -4,-0.4 5,-1.7 3,-0.2 -1,-0.2 0.966 118.2 35.1 -58.7 -50.0 -27.9 5.1 5.0 14 14 A Q H 45S+ 0 0 135 -4,-0.3 -2,-0.2 3,-0.2 -1,-0.2 0.915 124.2 41.4 -67.0 -45.2 -26.5 8.6 4.7 15 15 A D H <5S+ 0 0 48 -4,-3.0 -3,-0.2 -7,-0.2 -2,-0.2 0.758 133.7 12.8 -79.9 -28.9 -23.1 8.0 6.3 16 16 A V T ><5S+ 0 0 2 -4,-2.4 3,-1.3 -5,-0.3 68,-0.4 0.737 128.8 42.5-113.8 -58.3 -22.3 4.7 4.6 17 17 A L T 3 - 0 0 0 -2,-0.3 3,-1.8 30,-0.2 7,-0.2 -0.981 37.6-110.0-157.8 162.3 -18.7 -3.4 21.1 30 30 A E T 3 S+ 0 0 119 1,-0.3 6,-0.1 -2,-0.3 -1,-0.0 0.754 115.9 57.7 -67.9 -24.3 -17.1 -2.5 24.4 31 31 A W T 3 S+ 0 0 158 1,-0.1 2,-0.9 4,-0.0 -1,-0.3 0.380 85.5 96.1 -83.1 2.4 -17.0 -6.2 25.4 32 32 A a <> - 0 0 6 -3,-1.8 4,-1.7 1,-0.2 -3,-0.2 -0.784 50.9-174.6-104.3 101.5 -15.0 -7.1 22.4 33 33 A G H > S+ 0 0 37 -2,-0.9 4,-2.3 1,-0.2 3,-0.2 0.932 85.2 51.6 -56.6 -48.5 -11.3 -7.3 23.1 34 34 A P H > S+ 0 0 66 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.853 106.1 56.6 -60.8 -36.2 -10.2 -7.9 19.4 35 35 A a H > S+ 0 0 5 1,-0.2 4,-0.8 2,-0.2 -2,-0.2 0.909 109.1 45.0 -57.6 -46.0 -12.3 -5.0 18.3 36 36 A K H < S+ 0 0 104 -4,-1.7 3,-0.5 1,-0.2 -1,-0.2 0.877 108.7 58.5 -67.9 -34.1 -10.4 -2.7 20.7 37 37 A M H < S+ 0 0 143 -4,-2.3 4,-0.3 1,-0.2 -2,-0.2 0.841 110.2 41.7 -62.7 -37.9 -7.1 -4.3 19.5 38 38 A I H X S+ 0 0 6 -4,-1.8 4,-2.3 1,-0.2 -1,-0.2 0.550 90.9 91.8 -87.4 -7.7 -7.6 -3.4 15.9 39 39 A G H X S+ 0 0 15 -4,-0.8 4,-2.3 -3,-0.5 5,-0.2 0.907 85.0 48.6 -57.2 -47.0 -9.0 0.1 16.7 40 40 A P H > S+ 0 0 76 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.919 111.3 51.1 -60.5 -43.0 -5.6 1.9 16.4 41 41 A A H > S+ 0 0 10 -4,-0.3 4,-2.4 1,-0.2 -2,-0.2 0.891 108.4 51.7 -58.9 -41.5 -4.9 0.2 13.1 42 42 A L H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.905 110.3 48.0 -63.0 -42.3 -8.2 1.3 11.7 43 43 A G H X S+ 0 0 2 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.2 0.896 109.5 53.3 -63.8 -40.1 -7.6 4.9 12.7 44 44 A E H X S+ 0 0 74 -4,-2.4 4,-2.9 -5,-0.2 -2,-0.2 0.906 107.9 50.9 -61.1 -42.5 -4.1 4.7 11.2 45 45 A I H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.936 108.6 51.9 -59.1 -44.3 -5.7 3.4 7.9 46 46 A G H X>S+ 0 0 0 -4,-2.3 5,-0.7 1,-0.2 4,-0.5 0.920 113.2 44.5 -59.5 -42.1 -8.1 6.3 8.0 47 47 A K H ><5S+ 0 0 145 -4,-2.5 3,-1.2 1,-0.2 -1,-0.2 0.939 111.4 53.1 -64.9 -45.5 -5.2 8.7 8.4 48 48 A E H 3<5S+ 0 0 82 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.844 106.6 51.0 -66.0 -32.7 -3.1 7.1 5.8 49 49 A F H ><5S- 0 0 30 -4,-2.2 3,-2.2 -5,-0.2 -1,-0.3 0.518 98.0-142.8 -86.7 -4.1 -5.8 7.3 3.1 50 50 A A T <<5S- 0 0 72 -3,-1.2 -3,-0.1 -4,-0.5 -2,-0.1 0.663 72.4 -35.2 58.8 29.7 -6.3 11.0 3.8 51 51 A G T 3 - b 0 28A 16 -2,-0.6 4,-1.3 -52,-0.4 3,-0.2 -0.651 7.7-156.7 -76.2 118.0 -21.5 -0.1 18.0 60 60 A I T 4 S+ 0 0 34 -32,-2.8 -1,-0.2 -2,-0.6 -31,-0.1 0.651 87.0 60.0 -79.9 -13.5 -23.7 -3.3 17.8 61 61 A D T 4 S+ 0 0 86 -33,-0.4 -1,-0.2 1,-0.1 -32,-0.1 0.878 116.2 33.4 -74.4 -37.9 -25.0 -2.9 21.4 62 62 A D T 4 S+ 0 0 125 -3,-0.2 -2,-0.2 1,-0.2 -53,-0.2 0.666 125.4 44.0 -88.1 -18.2 -26.6 0.4 20.5 63 63 A N < + 0 0 21 -4,-1.3 -1,-0.2 1,-0.1 3,-0.1 -0.764 57.6 159.4-134.3 81.5 -27.4 -0.4 16.9 64 64 A P > + 0 0 83 0, 0.0 4,-1.4 0, 0.0 5,-0.1 0.729 66.2 66.1 -78.8 -22.0 -28.9 -3.8 16.4 65 65 A E H > S+ 0 0 133 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.910 98.2 49.4 -70.4 -43.8 -30.6 -3.2 13.0 66 66 A T H > S+ 0 0 10 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.943 111.2 46.3 -66.8 -49.5 -27.5 -2.8 10.9 67 67 A P H 4>S+ 0 0 12 0, 0.0 5,-2.7 0, 0.0 -1,-0.2 0.897 113.3 52.6 -62.4 -33.6 -25.5 -5.9 12.0 68 68 A N H ><5S+ 0 0 130 -4,-1.4 3,-1.6 1,-0.2 -2,-0.2 0.946 107.4 51.3 -62.7 -45.2 -28.8 -7.9 11.6 69 69 A A H 3<5S+ 0 0 66 -4,-2.4 -1,-0.2 1,-0.3 -3,-0.1 0.853 114.1 43.7 -58.7 -36.3 -29.2 -6.6 8.0 70 70 A Y T 3<5S- 0 0 42 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.261 112.4-117.2 -98.8 13.8 -25.6 -7.6 7.1 71 71 A Q T < 5 - 0 0 116 -3,-1.6 2,-0.6 -4,-0.2 -3,-0.2 0.899 40.6-174.3 56.2 44.2 -25.8 -11.0 8.9 72 72 A V < + 0 0 31 -5,-2.7 -1,-0.2 1,-0.2 3,-0.1 -0.631 9.6 176.5 -72.7 118.5 -23.1 -10.2 11.4 73 73 A R - 0 0 209 -2,-0.6 2,-0.3 1,-0.3 -1,-0.2 0.452 64.0 -6.1-106.0 -6.5 -22.5 -13.5 13.3 74 74 A S S S- 0 0 63 18,-0.0 -1,-0.3 0, 0.0 18,-0.1 -0.912 84.6 -77.9-173.4 161.9 -19.6 -12.4 15.5 75 75 A I S S+ 0 0 24 -2,-0.3 2,-0.1 -3,-0.1 -47,-0.1 -0.918 94.0 53.7-124.8 156.0 -17.4 -9.4 16.0 76 76 A P S S+ 0 0 4 0, 0.0 16,-2.7 0, 0.0 2,-0.4 0.414 70.9 161.7 -62.7 139.6 -15.0 -8.0 14.9 77 77 A T E -CD 27 91A 5 -50,-1.1 -50,-2.7 14,-0.2 2,-0.4 -0.995 15.5-170.6-126.7 130.7 -16.6 -7.9 11.5 78 78 A L E -CD 26 90A 1 12,-2.8 12,-2.4 -2,-0.4 2,-0.4 -0.900 0.2-168.3-114.3 146.7 -15.3 -5.4 9.0 79 79 A M E -CD 25 89A 0 -54,-2.2 -54,-2.8 -2,-0.4 2,-0.5 -0.994 16.8-144.0-134.4 141.5 -16.9 -4.6 5.6 80 80 A L E -CD 24 88A 1 8,-2.7 7,-3.3 -2,-0.4 8,-1.1 -0.925 28.6-178.4 -97.7 128.4 -15.7 -2.7 2.6 81 81 A V E +CD 23 86A 1 -58,-2.7 -58,-2.8 -2,-0.5 2,-0.3 -0.987 11.9 168.7-131.2 138.0 -18.5 -0.7 1.0 82 82 A R E > S+ D 0 85A 79 3,-2.3 3,-2.0 -2,-0.4 -60,-0.1 -0.980 71.1 3.4-147.7 138.4 -18.6 1.5 -2.1 83 83 A D T 3 S- 0 0 120 -62,-0.5 -66,-0.1 -64,-0.4 3,-0.1 0.834 130.3 -59.1 55.1 34.7 -21.6 2.9 -3.9 84 84 A G T 3 S+ 0 0 29 -68,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.510 115.8 109.3 78.3 5.4 -23.9 1.4 -1.3 85 85 A K E < S-D 82 0A 140 -3,-2.0 -3,-2.3 -68,-0.1 2,-0.3 -0.918 70.9-117.2-121.5 139.4 -22.7 -2.2 -2.0 86 86 A V E -D 81 0A 58 -2,-0.4 -5,-0.3 -5,-0.2 3,-0.1 -0.554 24.8-177.8 -72.7 129.2 -20.6 -4.5 0.0 87 87 A I E - 0 0 76 -7,-3.3 2,-0.3 1,-0.4 -1,-0.2 0.814 65.1 -27.6 -90.5 -44.0 -17.3 -5.4 -1.7 88 88 A D E -D 80 0A 73 -8,-1.1 -8,-2.7 2,-0.0 -1,-0.4 -0.981 53.7-139.7-166.7 165.9 -16.0 -7.8 0.9 89 89 A K E -D 79 0A 79 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.974 7.1-160.9-133.7 151.1 -16.2 -8.7 4.6 90 90 A K E -D 78 0A 71 -12,-2.4 -12,-2.8 -2,-0.3 2,-0.4 -0.988 5.8-156.5-130.0 141.6 -13.6 -9.9 7.1 91 91 A V E +D 77 0A 97 -2,-0.4 -14,-0.2 -14,-0.2 -16,-0.1 -0.967 58.3 16.5-117.0 131.9 -14.2 -11.6 10.5 92 92 A G S S- 0 0 24 -16,-2.7 -14,-0.1 -2,-0.4 -18,-0.0 0.051 95.0 -56.1 93.8 158.1 -11.7 -11.5 13.3 93 93 A A - 0 0 52 -18,-0.1 -2,-0.1 -16,-0.0 -58,-0.1 -0.271 51.1-177.3 -65.8 153.4 -8.7 -9.3 14.1 94 94 A L - 0 0 51 -4,-0.1 -2,-0.0 0, 0.0 5,-0.0 -0.983 33.0 -90.8-143.3 158.8 -5.9 -9.0 11.6 95 95 A P >> - 0 0 67 0, 0.0 4,-2.4 0, 0.0 3,-0.6 -0.311 41.2-107.0 -67.0 156.5 -2.5 -7.2 11.7 96 96 A K H 3> S+ 0 0 57 1,-0.3 4,-2.9 2,-0.2 5,-0.2 0.852 116.8 54.0 -51.7 -46.6 -2.3 -3.6 10.4 97 97 A S H 3> S+ 0 0 88 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.879 110.2 47.1 -63.6 -33.9 -0.4 -4.6 7.2 98 98 A Q H <> S+ 0 0 106 -3,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.887 112.0 49.9 -73.1 -39.3 -3.0 -7.1 6.2 99 99 A L H X S+ 0 0 2 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.929 112.1 48.6 -58.5 -45.2 -5.8 -4.7 6.9 100 100 A K H X S+ 0 0 44 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.922 110.3 50.7 -64.3 -44.1 -4.1 -2.0 4.8 101 101 A A H X S+ 0 0 52 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.868 108.5 53.1 -61.3 -37.3 -3.5 -4.5 2.0 102 102 A W H X S+ 0 0 15 -4,-2.0 4,-0.6 2,-0.2 -1,-0.2 0.953 110.3 46.7 -62.8 -47.9 -7.2 -5.5 2.0 103 103 A V H >< S+ 0 0 2 -4,-2.3 3,-1.4 1,-0.2 4,-0.4 0.937 112.2 51.0 -59.8 -45.8 -8.3 -1.8 1.7 104 104 A E H >< S+ 0 0 103 -4,-2.6 3,-1.6 1,-0.3 -1,-0.2 0.848 99.4 65.2 -59.7 -32.7 -5.8 -1.2 -1.1 105 105 A S H 3< S+ 0 0 85 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.690 88.0 67.5 -67.3 -19.0 -7.1 -4.2 -2.9 106 106 A A T << 0 0 18 -3,-1.4 -1,-0.3 -4,-0.6 -2,-0.2 0.751 360.0 360.0 -72.2 -15.5 -10.4 -2.5 -3.4 107 107 A Q < 0 0 210 -3,-1.6 -1,-0.1 -4,-0.4 -2,-0.1 -0.414 360.0 360.0 74.1 360.0 -8.6 -0.0 -5.7