==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-MAY-09 2WHD . COMPND 2 MOLECULE: THIOREDOXIN REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HORDEUM VULGARE; . AUTHOR K.G.KIRKENSGAARD,P.HAGGLUND,C.FINNIE,B.SVENSSON,A.HENRIKSEN . 637 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29015.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 435 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 88 13.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 45 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 124 19.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.9 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 2 0 0 0 2 0 0 2 2 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 6 4 2 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 PARALLEL BRIDGES PER LADDER . 6 0 2 4 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 2 0 2 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 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 6 A A 0 0 146 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -18.8 -37.9 -24.7 18.7 2 7 A A + 0 0 91 2,-0.0 105,-0.3 106,-0.0 2,-0.2 -0.629 360.0 178.6-114.8 71.4 -40.5 -24.8 21.4 3 8 A P - 0 0 35 0, 0.0 2,-0.3 0, 0.0 105,-0.2 -0.530 28.3-126.8 -78.9 133.0 -43.2 -22.6 19.7 4 9 A L E -a 108 0A 57 103,-2.0 105,-3.8 -2,-0.2 2,-0.4 -0.611 24.4-148.2 -72.1 137.5 -46.5 -21.9 21.4 5 10 A R E +a 109 0A 181 -2,-0.3 2,-0.3 103,-0.2 105,-0.2 -0.940 25.4 162.2-110.7 134.1 -49.4 -22.8 19.2 6 11 A T E -a 110 0A 11 103,-2.3 105,-1.7 -2,-0.4 106,-0.3 -0.991 45.4-132.8-147.4 151.6 -52.6 -20.9 19.3 7 12 A R E S+ 0 0 112 22,-0.8 105,-0.8 -2,-0.3 2,-0.4 0.812 101.2 27.2 -66.1 -33.2 -55.7 -20.4 17.2 8 13 A V E -a 112 0A 2 21,-0.5 24,-1.8 22,-0.3 2,-0.5 -0.979 64.3-170.1-138.7 117.2 -55.5 -16.6 17.8 9 14 A C E -ab 113 32A 0 103,-2.6 105,-2.5 -2,-0.4 2,-0.5 -0.958 13.0-159.3-108.5 125.0 -52.3 -14.5 18.5 10 15 A I E -ab 114 33A 0 22,-2.8 24,-2.8 -2,-0.5 2,-0.6 -0.894 2.1-157.7-107.3 128.5 -53.0 -10.9 19.5 11 16 A I E +ab 115 34A 6 103,-3.0 105,-2.5 -2,-0.5 2,-0.2 -0.919 58.4 26.8-109.8 116.8 -50.3 -8.2 19.1 12 17 A G - 0 0 10 22,-2.6 105,-0.2 -2,-0.6 24,-0.1 -0.527 63.9-123.8 119.4 170.2 -50.7 -5.1 21.3 13 18 A S + 0 0 12 103,-0.2 32,-0.3 -2,-0.2 104,-0.1 0.124 63.4 104.5-147.5 26.5 -52.2 -4.2 24.7 14 19 A G S > S- 0 0 13 102,-0.6 4,-2.5 30,-0.1 5,-0.2 -0.164 91.9 -70.6 -90.9-164.9 -54.7 -1.4 24.4 15 20 A P H > S+ 0 0 19 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.853 132.4 51.2 -55.6 -39.0 -58.5 -1.5 24.5 16 21 A A H > S+ 0 0 6 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.964 111.6 44.4 -65.3 -56.2 -58.6 -3.2 21.0 17 22 A A H > S+ 0 0 0 99,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.940 117.2 46.0 -53.5 -51.4 -56.2 -5.9 21.8 18 23 A H H X S+ 0 0 2 -4,-2.5 4,-3.0 2,-0.2 -1,-0.2 0.899 111.1 50.2 -67.0 -39.2 -57.8 -6.6 25.2 19 24 A T H X S+ 0 0 25 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.935 111.9 50.2 -63.7 -38.5 -61.4 -6.6 23.9 20 25 A A H X S+ 0 0 0 -4,-2.7 4,-2.9 -5,-0.2 -2,-0.2 0.923 111.0 49.0 -59.6 -45.2 -60.2 -9.0 21.2 21 26 A A H X S+ 0 0 0 -4,-2.6 4,-3.1 2,-0.2 5,-0.4 0.922 108.2 53.6 -59.5 -47.7 -58.6 -11.2 24.0 22 27 A I H X S+ 0 0 17 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.944 115.6 39.1 -54.6 -50.0 -61.8 -11.1 26.1 23 28 A Y H X S+ 0 0 104 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.905 117.7 48.0 -68.7 -42.7 -63.9 -12.4 23.1 24 29 A A H <>S+ 0 0 0 -4,-2.9 5,-2.1 -5,-0.2 3,-0.3 0.966 115.6 44.5 -62.5 -51.6 -61.3 -14.9 21.8 25 30 A A H ><5S+ 0 0 7 -4,-3.1 3,-2.2 1,-0.2 5,-0.3 0.929 112.1 51.8 -58.0 -46.5 -60.7 -16.4 25.2 26 31 A R H 3<5S+ 0 0 154 -4,-2.3 -1,-0.2 -5,-0.4 -2,-0.2 0.799 104.3 57.7 -64.0 -24.9 -64.4 -16.5 26.1 27 32 A A T 3<5S- 0 0 31 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.251 121.1-114.3 -85.3 12.9 -64.9 -18.4 22.8 28 33 A E T < 5S+ 0 0 172 -3,-2.2 -3,-0.2 52,-0.2 -2,-0.2 0.821 78.6 130.5 60.3 37.5 -62.4 -20.9 24.1 29 34 A L < - 0 0 17 -5,-2.1 -22,-0.8 -6,-0.1 -21,-0.5 0.480 63.2-135.2 -96.7 -4.1 -59.8 -20.1 21.5 30 35 A K - 0 0 167 -5,-0.3 -22,-0.3 -6,-0.3 -23,-0.3 0.959 27.5-153.8 50.8 67.2 -57.0 -19.7 24.1 31 36 A P - 0 0 0 0, 0.0 52,-2.2 0, 0.0 2,-0.5 -0.454 10.5-143.9 -75.2 146.8 -55.5 -16.6 22.7 32 37 A V E -bc 9 83A 8 -24,-1.8 -22,-2.8 50,-0.2 2,-0.5 -0.959 20.7-165.4-103.6 124.0 -51.9 -15.6 23.3 33 38 A L E -bc 10 84A 0 50,-2.6 52,-2.9 -2,-0.5 2,-0.7 -0.940 15.8-152.0-115.0 130.3 -51.5 -11.9 23.6 34 39 A F E -bc 11 85A 3 -24,-2.8 -22,-2.6 -2,-0.5 52,-0.2 -0.886 13.4-178.8 -95.0 107.9 -48.2 -9.9 23.4 35 40 A E - 0 0 19 50,-2.3 10,-0.2 -2,-0.7 4,-0.2 0.465 39.2-125.4 -88.7 -0.5 -48.7 -6.8 25.6 36 41 A G - 0 0 6 51,-1.6 2,-0.4 49,-0.6 52,-0.2 0.055 9.1-105.2 80.6 162.1 -45.3 -5.5 24.8 37 42 A W S S- 0 0 117 -3,-0.1 4,-0.2 6,-0.1 3,-0.1 -0.846 96.6 -42.1-119.8 92.5 -42.5 -4.5 27.3 38 43 A M S > S- 0 0 29 -2,-0.4 3,-2.4 -3,-0.2 4,-0.2 0.828 90.7-168.1 47.8 35.0 -42.9 -0.7 26.9 39 44 A A G > + 0 0 32 1,-0.3 3,-1.1 -4,-0.2 -1,-0.2 -0.273 69.7 4.9 -52.7 127.4 -43.2 -1.5 23.2 40 45 A N G 3 S- 0 0 95 1,-0.3 -1,-0.3 -3,-0.1 3,-0.1 0.702 128.7 -71.6 71.7 19.3 -43.0 1.7 21.2 41 46 A D G < S+ 0 0 85 -3,-2.4 2,-0.4 1,-0.2 -1,-0.3 0.790 110.5 111.9 62.0 31.6 -42.2 3.6 24.4 42 47 A I S < S- 0 0 24 -3,-1.1 -1,-0.2 -4,-0.2 404,-0.1 -0.997 72.5-113.5-129.6 131.0 -45.7 3.3 25.6 43 48 A A > - 0 0 9 -2,-0.4 3,-2.1 402,-0.2 6,-0.2 -0.241 43.3 -87.6 -53.7 151.3 -46.5 1.1 28.6 44 49 A A T 3 S+ 0 0 32 1,-0.3 403,-0.2 -8,-0.1 -1,-0.1 -0.397 118.9 56.9 -53.7 141.3 -48.6 -2.1 28.1 45 50 A G T 3 S- 0 0 6 -32,-0.3 3,-0.4 -10,-0.2 -1,-0.3 -0.025 105.6-126.9 111.4 -30.3 -52.2 -0.8 28.4 46 51 A G X - 0 0 13 -3,-2.1 3,-2.4 1,-0.2 4,-0.2 -0.266 52.7 -22.8 89.4-165.1 -51.6 1.6 25.6 47 52 A Q G > S+ 0 0 58 1,-0.3 3,-3.1 72,-0.2 -1,-0.2 0.792 121.0 71.5 -57.6 -37.1 -52.2 5.4 25.2 48 53 A L G > S+ 0 0 30 -3,-0.4 3,-1.5 1,-0.3 19,-0.3 0.759 86.2 67.2 -50.7 -27.7 -54.8 5.6 27.9 49 54 A T G < S+ 0 0 6 -3,-2.4 399,-0.7 1,-0.2 -1,-0.3 0.689 92.4 63.2 -67.3 -15.2 -51.9 5.0 30.4 50 55 A T G < S+ 0 0 56 -3,-3.1 2,-0.3 -4,-0.2 -1,-0.2 0.319 99.9 62.8 -91.7 8.4 -50.6 8.5 29.3 51 56 A T < - 0 0 33 -3,-1.5 16,-0.5 -4,-0.1 15,-0.3 -0.864 65.2-150.1-131.5 168.5 -53.8 10.2 30.6 52 57 A T S S+ 0 0 52 1,-0.3 2,-0.4 -2,-0.3 488,-0.1 0.643 77.3 34.9-112.7 -23.1 -55.4 10.7 34.0 53 58 A D - 0 0 80 12,-0.2 2,-0.6 10,-0.0 -1,-0.3 -0.887 54.1-173.3-152.4 104.8 -59.1 11.0 33.6 54 59 A V B +H 64 0B 9 10,-3.1 10,-2.2 -2,-0.4 3,-0.1 -0.919 13.9 164.8-104.1 120.7 -61.2 9.2 31.0 55 60 A E + 0 0 108 -2,-0.6 8,-0.2 8,-0.2 -1,-0.1 0.532 64.2 56.9-116.9 -12.7 -64.7 10.5 31.1 56 61 A N + 0 0 105 2,-0.1 242,-0.1 3,-0.0 -1,-0.1 0.031 67.9 109.7-116.3 23.0 -66.3 9.3 27.8 57 62 A F S > S- 0 0 34 3,-0.2 3,-0.9 -3,-0.1 6,-0.1 -0.917 79.3-115.1 -97.7 114.9 -65.8 5.5 28.0 58 63 A P T 3 S+ 0 0 82 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 -0.203 94.6 42.8 -60.6 134.7 -69.4 4.3 28.5 59 64 A G T 3 S+ 0 0 68 0, 0.0 -3,-0.0 0, 0.0 0, 0.0 0.327 88.7 90.3 119.3 -5.3 -70.1 2.6 31.9 60 65 A F X - 0 0 67 -3,-0.9 3,-2.2 1,-0.1 -3,-0.2 -0.750 47.8-178.4-128.8 81.4 -68.2 4.9 34.2 61 66 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.629 87.1 40.1 -54.9 -18.2 -70.5 7.7 35.4 62 67 A T T 3 S- 0 0 125 1,-0.4 2,-0.1 0, 0.0 -7,-0.0 0.330 116.0-112.3-117.8 3.0 -67.8 9.3 37.4 63 68 A G < - 0 0 14 -3,-2.2 -1,-0.4 -8,-0.2 2,-0.3 -0.217 28.4-128.1 85.8 175.8 -65.0 8.9 35.0 64 69 A I B -H 54 0B 25 -10,-2.2 -10,-3.1 -3,-0.1 2,-0.2 -0.957 18.6-104.1-161.9 143.6 -62.0 6.6 35.4 65 70 A M > - 0 0 74 -2,-0.3 4,-2.3 -12,-0.2 3,-0.3 -0.504 30.6-125.0 -71.2 139.3 -58.3 7.0 35.2 66 71 A G H > S+ 0 0 0 -15,-0.3 4,-2.7 1,-0.2 5,-0.3 0.913 109.8 53.5 -47.6 -51.6 -56.8 5.4 32.1 67 72 A I H > S+ 0 0 14 -16,-0.5 4,-2.2 -19,-0.3 -1,-0.2 0.892 111.1 46.1 -55.6 -41.5 -54.4 3.3 34.0 68 73 A D H > S+ 0 0 53 -3,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.891 110.7 51.9 -70.5 -37.6 -57.2 1.8 36.1 69 74 A L H X S+ 0 0 6 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.936 113.6 44.5 -63.3 -43.3 -59.4 1.2 33.1 70 75 A M H X S+ 0 0 5 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.831 107.8 57.2 -75.4 -30.5 -56.6 -0.7 31.4 71 76 A D H X S+ 0 0 70 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.2 0.898 109.1 48.9 -56.9 -42.0 -55.7 -2.6 34.5 72 77 A N H X S+ 0 0 80 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.939 107.6 52.2 -65.6 -45.9 -59.3 -3.8 34.4 73 78 A C H X S+ 0 0 13 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.906 112.6 46.1 -58.5 -43.2 -59.2 -4.8 30.8 74 79 A R H X S+ 0 0 83 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.896 110.7 50.9 -65.5 -42.4 -56.1 -6.9 31.4 75 80 A A H X S+ 0 0 62 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.867 111.5 50.9 -65.3 -31.5 -57.4 -8.6 34.5 76 81 A Q H X S+ 0 0 82 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.920 109.4 48.5 -70.9 -44.7 -60.5 -9.4 32.5 77 82 A S H <>S+ 0 0 0 -4,-2.1 5,-2.2 1,-0.2 -2,-0.2 0.866 114.1 47.2 -60.3 -40.8 -58.4 -10.9 29.6 78 83 A V H ><5S+ 0 0 66 -4,-2.5 3,-2.0 1,-0.2 -2,-0.2 0.907 104.4 61.1 -69.2 -40.2 -56.4 -13.0 32.1 79 84 A R H 3<5S+ 0 0 191 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.837 104.8 48.7 -57.6 -33.0 -59.6 -14.1 33.9 80 85 A F T 3<5S- 0 0 58 -4,-1.2 -1,-0.3 -3,-0.1 -50,-0.2 0.320 129.9 -87.6 -95.1 10.4 -60.9 -15.8 30.7 81 86 A G T < 5 + 0 0 49 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.1 0.417 68.5 157.4 107.3 -1.9 -57.7 -17.6 29.9 82 87 A T < - 0 0 10 -5,-2.2 2,-0.7 -6,-0.2 -1,-0.3 -0.282 35.7-141.7 -55.6 134.5 -55.6 -15.2 27.9 83 88 A N E -c 32 0A 74 -52,-2.2 -50,-2.6 2,-0.0 2,-0.6 -0.927 21.6-160.5 -99.8 112.3 -51.9 -16.1 28.0 84 89 A I E -c 33 0A 24 -2,-0.7 2,-0.5 -52,-0.2 -50,-0.2 -0.860 9.4-161.1-106.0 118.7 -50.1 -12.7 28.2 85 90 A L E -c 34 0A 21 -52,-2.9 -50,-2.3 -2,-0.6 2,-1.5 -0.859 14.9-145.2 -94.7 127.1 -46.5 -12.4 27.2 86 91 A S + 0 0 56 -2,-0.5 2,-0.3 -52,-0.2 -52,-0.1 -0.352 66.0 111.6 -85.3 54.1 -44.9 -9.2 28.6 87 92 A E - 0 0 46 -2,-1.5 -51,-1.6 -50,-0.0 2,-0.3 -0.940 68.3-119.4-133.9 149.7 -42.8 -9.1 25.4 88 93 A T - 0 0 49 -2,-0.3 16,-0.6 -52,-0.2 2,-0.4 -0.688 27.2-125.0 -87.6 136.5 -42.5 -6.9 22.4 89 94 A V E +D 103 0A 13 -2,-0.3 14,-0.3 14,-0.2 3,-0.1 -0.686 29.9 174.9 -82.3 135.5 -43.1 -8.4 19.0 90 95 A T E + 0 0 72 12,-2.4 2,-0.3 -2,-0.4 13,-0.2 0.591 61.1 6.8-114.1 -17.4 -40.1 -7.8 16.6 91 96 A E E -D 102 0A 98 11,-1.3 11,-2.0 166,-0.1 -1,-0.4 -0.990 55.2-165.3-164.2 148.1 -41.0 -9.7 13.6 92 97 A V E -D 101 0A 3 164,-0.4 2,-0.4 -2,-0.3 9,-0.2 -0.917 13.3-145.7-132.9 166.9 -43.8 -11.7 12.0 93 98 A D E +D 100 0A 39 7,-2.2 7,-1.8 -2,-0.3 3,-0.3 -0.886 23.2 164.8-134.4 110.0 -44.1 -14.0 9.1 94 99 A F + 0 0 12 -2,-0.4 5,-0.1 5,-0.2 -1,-0.1 0.254 59.6 86.8-106.7 7.9 -47.4 -13.8 7.2 95 100 A S S S+ 0 0 105 5,-0.1 2,-0.3 185,-0.0 -1,-0.2 0.677 93.7 35.7 -82.0 -17.5 -46.2 -15.7 4.1 96 101 A A S S- 0 0 49 -3,-0.3 4,-0.2 2,-0.1 -3,-0.1 -0.892 87.3 -87.3-134.5 163.6 -47.0 -19.1 5.6 97 102 A R S S+ 0 0 140 -2,-0.3 2,-0.2 2,-0.1 14,-0.1 -0.984 105.2 40.0-126.7 135.9 -49.6 -20.8 7.8 98 103 A P S S- 0 0 56 0, 0.0 13,-0.2 0, 0.0 -2,-0.1 0.495 102.6-122.7 -66.9 154.7 -49.7 -21.1 10.7 99 104 A F E - 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