==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-MAY-09 3HHV . COMPND 2 MOLECULE: THIOREDOXIN (TRXA-2); . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS SOLFATARICUS; . AUTHOR A.RUGGIERO,M.MASULLO,M.R.RUOCCO,P.ARCARI,A.ZAGARI, . 103 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5523.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 82 79.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 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 . 13 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 34 33.0 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+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 2 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 32 A P 0 0 113 0, 0.0 50,-0.6 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 -3.4 -3.2 -6.0 7.2 2 33 A V E -a 51 0A 15 48,-0.1 50,-0.2 50,-0.0 2,-0.2 -0.849 360.0-137.5 -99.7 121.1 -2.1 -5.5 10.9 3 34 A K E -a 52 0A 71 48,-2.5 50,-2.9 -2,-0.6 2,-0.8 -0.503 8.3-131.0 -77.7 143.5 0.8 -7.7 12.0 4 35 A H E -a 53 0A 136 -2,-0.2 2,-0.2 48,-0.2 50,-0.2 -0.835 33.2-154.9 -93.6 109.9 0.7 -9.4 15.4 5 36 A L E +a 54 0A 2 48,-2.9 50,-0.5 -2,-0.8 2,-0.3 -0.562 16.5 177.7 -89.0 153.6 4.2 -8.6 16.8 6 37 A N > - 0 0 60 -2,-0.2 4,-1.5 48,-0.1 3,-0.4 -0.865 47.4 -86.8-143.3 175.5 6.1 -10.5 19.4 7 38 A S T 4 S+ 0 0 48 -2,-0.3 4,-0.4 1,-0.2 52,-0.1 0.804 123.3 48.8 -54.8 -34.3 9.5 -10.3 21.2 8 39 A K T 4 S+ 0 0 159 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.817 119.8 32.3 -79.1 -30.9 11.2 -12.3 18.4 9 40 A N T > S+ 0 0 19 -3,-0.4 4,-2.0 1,-0.1 -2,-0.2 0.467 90.7 93.4-110.0 -3.9 10.0 -10.3 15.3 10 41 A F H X S+ 0 0 0 -4,-1.5 4,-1.8 2,-0.2 5,-0.2 0.932 87.8 44.4 -56.5 -55.6 9.6 -6.8 16.7 11 42 A D H > S+ 0 0 76 -4,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.914 112.3 52.9 -59.5 -44.8 13.0 -5.4 15.7 12 43 A E H > S+ 0 0 106 -4,-0.3 4,-3.0 1,-0.2 5,-0.3 0.897 107.5 53.7 -55.2 -39.7 12.8 -7.0 12.2 13 44 A F H X S+ 0 0 10 -4,-2.0 4,-1.0 1,-0.2 -1,-0.2 0.886 112.9 40.0 -66.5 -44.2 9.4 -5.3 11.7 14 45 A I H < S+ 0 0 6 -4,-1.8 66,-0.6 2,-0.2 -1,-0.2 0.602 119.4 49.1 -83.1 -10.9 10.6 -1.8 12.5 15 46 A T H < S+ 0 0 107 -4,-1.4 -2,-0.2 -5,-0.2 -3,-0.2 0.908 113.1 41.2 -88.1 -53.6 13.9 -2.4 10.6 16 47 A K H < S+ 0 0 112 -4,-3.0 2,-0.5 -5,-0.2 -3,-0.2 0.740 110.4 65.8 -66.3 -25.6 12.7 -3.8 7.3 17 48 A N < - 0 0 47 -4,-1.0 63,-0.4 -5,-0.3 62,-0.1 -0.878 69.0-156.5-104.8 126.0 9.7 -1.4 7.1 18 49 A K S S+ 0 0 122 -2,-0.5 61,-1.9 1,-0.2 2,-0.5 0.931 84.0 32.6 -67.6 -48.2 10.6 2.3 6.7 19 50 A I E S+B 78 0A 20 29,-0.3 31,-2.5 59,-0.2 2,-0.4 -0.960 79.3 172.7-115.5 123.8 7.4 3.8 8.1 20 51 A V E -Bc 77 50A 1 57,-2.3 57,-2.6 -2,-0.5 2,-0.4 -0.972 24.0-160.4-135.6 141.8 5.7 1.9 10.9 21 52 A V E -Bc 76 51A 0 29,-2.8 31,-2.6 -2,-0.4 2,-0.5 -0.990 13.0-166.1-118.1 132.0 2.9 2.3 13.4 22 53 A V E -Bc 75 52A 0 53,-3.0 53,-2.8 -2,-0.4 2,-0.8 -0.975 8.5-154.8-119.7 126.2 2.8 0.1 16.5 23 54 A D E -Bc 74 53A 1 29,-2.8 31,-3.1 -2,-0.5 2,-0.6 -0.877 8.5-160.7 -97.6 109.9 -0.3 -0.2 18.6 24 55 A F E +Bc 73 54A 0 49,-3.2 49,-1.9 -2,-0.8 2,-0.3 -0.838 30.5 155.1 -91.9 117.8 0.8 -1.2 22.2 25 56 A W E - c 0 55A 54 29,-2.1 31,-2.7 -2,-0.6 32,-0.3 -0.828 33.7-146.9-140.1 170.6 -2.4 -2.6 23.9 26 57 A A > - 0 0 0 -2,-0.3 3,-1.7 3,-0.2 7,-0.2 -0.988 27.4-121.2-145.6 151.6 -3.7 -4.9 26.6 27 58 A E T 3 S+ 0 0 127 -2,-0.3 6,-0.1 1,-0.3 -1,-0.0 0.722 112.2 49.7 -64.4 -27.0 -6.8 -7.1 26.8 28 59 A W T 3 S+ 0 0 192 4,-0.0 2,-0.9 1,-0.0 -1,-0.3 0.393 86.6 100.7 -90.7 -2.0 -8.1 -5.3 29.9 29 60 A a <> - 0 0 6 -3,-1.7 4,-2.1 1,-0.2 3,-0.3 -0.775 53.7-166.4 -95.9 103.1 -7.7 -1.8 28.5 30 61 A A H > S+ 0 0 61 -2,-0.9 4,-2.7 1,-0.2 5,-0.2 0.927 89.1 49.9 -57.0 -48.6 -11.1 -0.6 27.2 31 62 A P H > S+ 0 0 55 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.846 110.2 55.0 -59.0 -32.6 -9.7 2.4 25.1 32 63 A a H > S+ 0 0 1 -3,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.933 109.7 43.9 -58.4 -49.9 -7.3 -0.1 23.6 33 64 A L H < S+ 0 0 87 -4,-2.1 -1,-0.2 1,-0.2 -3,-0.1 0.876 113.8 51.8 -66.2 -38.8 -10.1 -2.4 22.5 34 65 A I H X S+ 0 0 120 -4,-2.7 4,-0.5 -5,-0.2 -1,-0.2 0.859 110.9 48.0 -62.3 -38.2 -12.1 0.6 21.2 35 66 A L H >X S+ 0 0 3 -4,-1.8 4,-2.4 -5,-0.2 3,-0.6 0.797 90.8 80.9 -79.0 -29.2 -9.2 1.8 19.2 36 67 A A H 3X S+ 0 0 30 -4,-1.8 4,-2.6 1,-0.3 -1,-0.2 0.860 91.1 49.5 -47.5 -51.7 -8.4 -1.6 17.5 37 68 A P H 3> S+ 0 0 82 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.861 111.2 50.5 -58.1 -36.2 -11.1 -1.3 14.8 38 69 A V H < + 0 0 22 -4,-1.8 3,-2.1 -5,-0.1 -1,-0.2 -0.546 53.9 155.4-122.7 64.6 -2.6 3.2 4.3 47 78 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.669 71.5 72.5 -67.1 -11.5 -0.9 0.1 2.8 48 79 A Q T 3 S+ 0 0 115 -3,-0.1 2,-0.4 2,-0.0 -29,-0.3 0.517 94.8 63.0 -77.1 -5.9 2.2 2.3 2.3 49 80 A V S < S- 0 0 8 -3,-2.1 2,-0.6 -6,-0.2 -29,-0.2 -0.960 84.0-131.3-117.3 138.5 2.6 2.1 6.1 50 81 A A E - c 0 20A 18 -31,-2.5 -29,-2.8 -2,-0.4 2,-0.4 -0.804 24.6-163.6 -88.6 124.3 3.3 -1.1 8.1 51 82 A F E +ac 2 21A 3 -2,-0.6 -48,-2.5 -50,-0.6 2,-0.3 -0.885 11.5 174.5-107.4 138.5 1.0 -1.4 11.1 52 83 A G E -ac 3 22A 1 -31,-2.6 -29,-2.8 -2,-0.4 2,-0.4 -0.954 21.1-142.1-138.1 157.1 1.6 -3.8 13.9 53 84 A K E -ac 4 23A 16 -50,-2.9 -48,-2.9 -2,-0.3 2,-0.5 -0.978 9.7-163.2-121.3 137.7 0.0 -4.6 17.3 54 85 A L E -ac 5 24A 0 -31,-3.1 -29,-2.1 -2,-0.4 2,-0.7 -0.956 11.2-148.3-125.2 110.3 2.1 -5.5 20.4 55 86 A N E >> - c 0 25A 15 -2,-0.5 4,-2.5 -50,-0.5 3,-0.8 -0.691 10.5-151.2 -78.9 109.8 0.2 -7.2 23.3 56 87 A T T 34 S+ 0 0 21 -31,-2.7 7,-0.2 -2,-0.7 -1,-0.2 0.841 93.8 50.6 -55.6 -36.6 2.1 -5.9 26.4 57 88 A E T 34 S+ 0 0 121 -32,-0.3 3,-0.4 1,-0.2 -1,-0.3 0.817 113.9 45.7 -70.5 -29.8 1.3 -9.0 28.4 58 89 A E T <4 S+ 0 0 131 -3,-0.8 2,-0.3 1,-0.2 -2,-0.2 0.839 124.2 30.4 -81.1 -40.2 2.5 -11.3 25.7 59 90 A S X + 0 0 1 -4,-2.5 4,-1.9 1,-0.1 3,-0.4 -0.614 69.3 159.8-122.1 67.3 5.7 -9.4 24.9 60 91 A Q H > S+ 0 0 108 -3,-0.4 4,-2.9 -2,-0.3 5,-0.2 0.815 71.1 59.9 -64.1 -33.3 6.7 -7.9 28.2 61 92 A D H > S+ 0 0 91 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.887 107.2 46.1 -63.7 -38.0 10.3 -7.4 27.2 62 93 A I H > S+ 0 0 2 -3,-0.4 4,-1.9 2,-0.2 -2,-0.2 0.938 112.7 50.9 -67.4 -48.6 9.3 -5.1 24.3 63 94 A A H X>S+ 0 0 13 -4,-1.9 5,-2.6 -7,-0.2 4,-0.5 0.925 114.6 43.9 -49.2 -49.3 6.9 -3.2 26.6 64 95 A M H ><5S+ 0 0 153 -4,-2.9 3,-1.1 1,-0.2 -2,-0.2 0.903 107.2 57.5 -69.5 -42.0 9.6 -2.7 29.2 65 96 A R H 3<5S+ 0 0 127 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.886 113.1 41.7 -55.8 -40.7 12.4 -1.7 26.7 66 97 A Y H 3<5S- 0 0 58 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.490 111.0-121.4 -86.4 -0.4 10.2 1.2 25.5 67 98 A G T <<5 - 0 0 40 -3,-1.1 -3,-0.2 -4,-0.5 2,-0.2 0.888 41.6-173.3 63.1 42.2 9.0 2.2 29.0 68 99 A I < + 0 0 32 -5,-2.6 -1,-0.2 1,-0.2 3,-0.1 -0.463 27.8 136.1 -68.9 136.7 5.4 1.6 28.1 69 100 A M + 0 0 164 1,-0.3 2,-0.5 -2,-0.2 -1,-0.2 0.441 52.0 65.0-150.3 -25.4 3.0 2.7 30.8 70 101 A S S S- 0 0 50 18,-0.0 18,-0.4 2,-0.0 -1,-0.3 -0.946 85.5-108.3-119.7 115.7 -0.0 4.6 29.4 71 102 A L S S+ 0 0 30 -2,-0.5 18,-0.3 16,-0.2 2,-0.2 -0.764 90.3 27.4-109.9 150.5 -2.4 2.7 27.1 72 103 A P S S- 0 0 0 0, 0.0 16,-3.2 0, 0.0 2,-0.5 0.688 75.0-173.9 -68.8 152.9 -3.0 2.5 24.3 73 104 A T E -BD 24 87A 1 -49,-1.9 -49,-3.2 14,-0.2 2,-0.7 -0.991 5.2-166.1-110.8 119.3 0.4 3.7 23.2 74 105 A I E -BD 23 86A 0 12,-2.7 12,-2.6 -2,-0.5 2,-0.4 -0.937 11.0-166.9-105.0 114.6 0.5 4.3 19.5 75 106 A M E -BD 22 85A 4 -53,-2.8 -53,-3.0 -2,-0.7 2,-0.5 -0.865 9.8-151.6-107.9 141.5 4.2 4.6 18.4 76 107 A F E -BD 21 84A 2 8,-2.7 7,-3.1 -2,-0.4 8,-1.4 -0.946 14.8-169.8-114.5 125.3 5.4 5.9 15.0 77 108 A F E -BD 20 82A 1 -57,-2.6 -57,-2.3 -2,-0.5 2,-0.4 -0.909 11.6-177.9-117.1 140.1 8.8 4.6 13.7 78 109 A K E > S-BD 19 81A 85 3,-2.3 3,-1.7 -2,-0.4 -59,-0.2 -0.982 80.3 -7.8-136.5 128.5 10.8 5.8 10.8 79 110 A N T 3 S- 0 0 103 -61,-1.9 -61,-0.1 -2,-0.4 -64,-0.1 0.830 130.6 -56.3 53.8 37.6 14.0 4.0 9.9 80 111 A G T 3 S+ 0 0 27 -66,-0.6 2,-0.4 -63,-0.4 -1,-0.3 0.363 114.7 116.7 82.1 -3.0 13.8 2.0 13.1 81 112 A E E < S-D 78 0A 132 -3,-1.7 -3,-2.3 -67,-0.1 2,-0.5 -0.805 71.5-119.0-104.3 137.2 13.6 5.1 15.2 82 113 A L E +D 77 0A 69 -2,-0.4 -5,-0.2 -5,-0.2 3,-0.1 -0.600 41.4 162.8 -70.8 118.0 10.7 6.3 17.5 83 114 A V E + 0 0 61 -7,-3.1 2,-0.3 -2,-0.5 -6,-0.2 0.562 59.6 4.3-116.0 -16.4 9.7 9.7 16.0 84 115 A D E -D 76 0A 49 -8,-1.4 -8,-2.7 2,-0.0 -1,-0.4 -0.984 58.2-170.5-160.1 158.9 6.2 10.3 17.5 85 116 A Q E -D 75 0A 75 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.994 13.8-150.0-150.8 158.0 3.7 8.8 19.9 86 117 A I E -D 74 0A 7 -12,-2.6 -12,-2.7 -2,-0.3 2,-0.5 -0.997 13.9-154.5-123.8 131.2 0.2 9.1 21.1 87 118 A L E +D 73 0A 85 -2,-0.4 -14,-0.2 -14,-0.2 -16,-0.2 -0.936 62.3 0.7-107.2 122.1 -0.7 8.2 24.6 88 119 A G S S- 0 0 18 -16,-3.2 -14,-0.2 -2,-0.5 2,-0.1 -0.027 106.4 -43.3 89.5 161.5 -4.4 7.1 25.3 89 120 A A + 0 0 54 -18,-0.3 -2,-0.1 -16,-0.1 -57,-0.1 -0.373 64.5 173.3 -58.9 137.7 -7.3 6.8 22.8 90 121 A V - 0 0 29 -4,-0.1 -2,-0.0 -2,-0.1 5,-0.0 -0.915 38.8 -79.8-136.9 164.1 -7.5 9.7 20.3 91 122 A P >> - 0 0 86 0, 0.0 4,-1.3 0, 0.0 3,-0.6 -0.247 40.4-112.0 -60.4 158.1 -9.6 10.3 17.3 92 123 A R H 3> S+ 0 0 80 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.881 119.1 62.5 -53.3 -38.4 -8.7 8.7 14.0 93 124 A E H 3> S+ 0 0 60 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.864 97.6 56.1 -58.7 -37.6 -7.9 12.2 12.8 94 125 A E H <> S+ 0 0 85 -3,-0.6 4,-1.4 2,-0.2 -1,-0.2 0.915 113.2 40.2 -59.5 -46.3 -5.1 12.5 15.4 95 126 A I H X S+ 0 0 0 -4,-1.3 4,-2.4 2,-0.2 -2,-0.2 0.922 115.9 51.2 -68.8 -42.2 -3.5 9.3 14.1 96 127 A E H X S+ 0 0 53 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.898 107.5 51.2 -68.2 -41.3 -4.1 10.2 10.4 97 128 A V H X S+ 0 0 93 -4,-3.0 4,-1.4 1,-0.2 -1,-0.2 0.914 113.4 46.3 -61.5 -40.4 -2.6 13.8 10.7 98 129 A R H X S+ 0 0 83 -4,-1.4 4,-1.5 -5,-0.2 -2,-0.2 0.875 112.0 51.4 -71.5 -33.9 0.5 12.3 12.3 99 130 A L H X S+ 0 0 1 -4,-2.4 4,-1.4 1,-0.2 -2,-0.2 0.937 107.9 51.3 -62.4 -50.8 0.7 9.5 9.6 100 131 A K H < S+ 0 0 88 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.844 106.8 54.6 -60.4 -32.0 0.5 12.0 6.8 101 132 A S H < S+ 0 0 100 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.924 108.8 48.3 -68.3 -40.6 3.3 14.1 8.2 102 133 A L H < 0 0 35 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.688 360.0 360.0 -70.3 -24.2 5.6 11.0 8.3 103 134 A L < 0 0 93 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.504 360.0 360.0 -82.5 360.0 4.8 10.1 4.8