==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 02-NOV-12 4HU9 . COMPND 2 MOLECULE: THIOREDOXIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.A.SCHARER,M.RUBINI,G.CAPITANI,R.GLOCKSHUBER . 108 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5994.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 82 75.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 13.9 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 . 10 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 27.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.8 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 0 0 1 0 0 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 1 A S > 0 0 89 0, 0.0 3,-1.4 0, 0.0 39,-0.0 0.000 360.0 360.0 360.0 1.6 -23.4 6.1 -2.7 2 2 A D T 3 + 0 0 135 1,-0.3 41,-0.0 3,-0.0 0, 0.0 0.713 360.0 44.1 -65.6 -20.0 -25.4 5.4 0.4 3 3 A K T 3 S+ 0 0 69 2,-0.1 52,-0.6 51,-0.0 2,-0.5 0.246 93.0 97.9-111.2 11.9 -22.3 4.9 2.5 4 4 A I E < -a 55 0A 23 -3,-1.4 2,-0.3 50,-0.1 52,-0.3 -0.891 69.9-131.6-106.8 125.0 -20.3 7.9 1.2 5 5 A I E -a 56 0A 56 50,-2.6 52,-2.6 -2,-0.5 2,-0.7 -0.561 17.7-136.8 -72.3 129.4 -20.2 11.2 3.1 6 6 A H E -a 57 0A 126 -2,-0.3 2,-0.3 50,-0.2 52,-0.1 -0.799 28.0-164.7 -88.9 114.3 -21.0 14.2 0.8 7 7 A L E +a 58 0A 0 50,-2.7 52,-0.5 -2,-0.7 2,-0.3 -0.695 14.9 173.3-102.7 151.0 -18.5 17.0 1.7 8 8 A T >> - 0 0 35 -2,-0.3 4,-1.5 50,-0.1 3,-0.8 -0.898 52.2 -92.7-136.4 172.9 -18.4 20.7 1.0 9 9 A D T 34 S+ 0 0 71 -2,-0.3 4,-0.4 1,-0.2 54,-0.1 0.824 127.8 49.6 -47.6 -34.6 -16.2 23.7 2.0 10 10 A D T 34 S+ 0 0 153 1,-0.2 4,-0.2 2,-0.1 -1,-0.2 0.663 116.2 36.7 -89.8 -17.6 -18.8 24.2 4.8 11 11 A S T <> S+ 0 0 26 -3,-0.8 4,-2.6 2,-0.1 5,-0.3 0.463 92.0 90.0-107.4 -4.6 -19.0 20.7 6.2 12 12 A F H X>S+ 0 0 8 -4,-1.5 4,-2.1 1,-0.2 5,-1.5 0.890 85.0 51.8 -63.7 -41.6 -15.3 19.7 5.8 13 13 A D H 4>S+ 0 0 81 -4,-0.4 5,-1.8 3,-0.2 6,-0.2 0.964 118.2 35.6 -58.3 -55.9 -14.2 20.9 9.2 14 14 A T H 45S+ 0 0 88 -4,-0.2 -2,-0.2 3,-0.2 -1,-0.2 0.932 122.8 43.1 -64.6 -46.8 -16.9 19.1 11.2 15 15 A D H <5S+ 0 0 54 -4,-2.6 -1,-0.2 3,-0.1 -2,-0.2 0.711 134.3 9.4 -80.6 -23.1 -17.1 15.9 9.0 16 16 A V T ><5S+ 0 0 1 -4,-2.1 3,-1.4 -5,-0.3 68,-0.4 0.700 126.8 45.4-119.6 -61.4 -13.3 15.4 8.5 17 17 A L T 3 - 0 0 0 -2,-0.2 3,-1.5 30,-0.2 6,-0.2 -0.964 35.7-109.8-154.9 162.7 -15.4 16.0 -10.7 30 30 A E T 3 S+ 0 0 121 -2,-0.3 6,-0.1 1,-0.3 -1,-0.0 0.758 116.0 57.3 -65.0 -27.5 -18.0 14.9 -13.3 31 31 A W T 3 S+ 0 0 162 1,-0.0 2,-0.9 4,-0.0 -1,-0.3 0.549 84.1 99.5 -80.0 -8.1 -15.5 15.5 -16.2 32 32 A a <> - 0 0 7 -3,-1.5 4,-0.6 1,-0.2 3,-0.3 -0.717 52.3-171.5 -88.6 105.4 -13.0 13.1 -14.7 33 33 A G H >> S+ 0 0 57 -2,-0.9 3,-1.6 1,-0.2 4,-0.6 0.925 85.4 52.0 -60.8 -49.7 -13.2 9.7 -16.4 34 34 A A H 3> S+ 0 0 46 1,-0.3 4,-1.6 2,-0.2 3,-0.3 0.754 97.9 70.1 -60.2 -25.3 -10.9 7.8 -14.0 35 35 A a H 3> S+ 0 0 4 -3,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.789 88.7 63.7 -64.0 -28.1 -13.1 9.1 -11.1 36 36 A K H < S+ 0 0 80 -4,-1.7 3,-1.1 -5,-0.2 -2,-0.2 0.953 116.8 44.2 -65.5 -52.0 -19.2 -1.3 2.7 48 48 A E H 3< S+ 0 0 91 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.819 117.9 44.1 -65.7 -32.3 -16.4 -3.7 3.5 49 49 A Y T >X S+ 0 0 59 -4,-2.7 3,-2.5 -5,-0.2 4,-2.0 0.236 77.5 147.0-101.9 11.1 -14.6 -1.3 5.9 50 50 A Q T <4 S+ 0 0 119 -3,-1.1 4,-0.1 1,-0.3 -3,-0.1 -0.200 72.7 19.3 -48.5 132.5 -17.7 -0.1 7.8 51 51 A G T 34 S+ 0 0 83 2,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.273 126.5 56.1 87.6 -11.4 -16.8 0.7 11.4 52 52 A K T <4 S+ 0 0 172 -3,-2.5 -30,-0.5 1,-0.4 2,-0.3 0.605 114.4 19.6-117.2 -29.0 -13.1 0.9 10.5 53 53 A L < - 0 0 14 -4,-2.0 2,-0.4 -7,-0.2 -1,-0.4 -0.995 59.6-148.8-148.3 134.2 -13.0 3.6 7.8 54 54 A T E - c 0 23A 56 -32,-2.6 -30,-3.2 -2,-0.3 2,-0.4 -0.877 17.1-152.7-101.7 140.4 -15.4 6.3 6.6 55 55 A V E +ac 4 24A 2 -52,-0.6 -50,-2.6 -2,-0.4 2,-0.3 -0.922 18.6 173.4-114.7 139.9 -15.4 7.2 2.9 56 56 A A E -ac 5 25A 0 -32,-2.8 -30,-2.7 -2,-0.4 2,-0.4 -0.913 20.3-139.0-141.9 163.9 -16.3 10.7 1.7 57 57 A K E -ac 6 26A 29 -52,-2.6 -50,-2.7 -2,-0.3 2,-0.4 -0.986 8.1-171.0-131.1 140.5 -16.3 12.7 -1.5 58 58 A L E -ac 7 27A 0 -32,-2.6 -30,-1.8 -2,-0.4 2,-0.6 -0.972 19.1-143.7-129.8 112.9 -15.4 16.4 -2.3 59 59 A N E > - c 0 28A 5 -52,-0.5 4,-1.1 -2,-0.4 3,-0.3 -0.676 7.7-156.8 -78.2 120.2 -16.3 17.7 -5.7 60 60 A I T 4 S+ 0 0 29 -32,-2.7 7,-0.2 -2,-0.6 -1,-0.2 0.765 87.9 58.0 -73.9 -25.2 -13.5 20.0 -6.7 61 61 A D T 4 S+ 0 0 90 -33,-0.5 3,-0.4 1,-0.2 -1,-0.2 0.868 116.1 36.1 -66.6 -36.5 -15.5 22.1 -9.2 62 62 A Q T 4 S+ 0 0 132 -3,-0.3 -2,-0.2 1,-0.2 -53,-0.2 0.548 125.8 38.3 -96.3 -12.1 -18.0 23.0 -6.5 63 63 A N >X + 0 0 11 -4,-1.1 4,-1.9 1,-0.1 3,-0.6 -0.407 61.9 154.1-138.7 58.3 -15.6 23.3 -3.6 64 64 A A H 3> S+ 0 0 63 -3,-0.4 4,-2.5 1,-0.2 5,-0.2 0.775 70.4 64.2 -62.7 -28.1 -12.5 24.9 -5.1 65 65 A G H 3> S+ 0 0 43 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.921 106.0 41.9 -60.1 -46.6 -11.5 26.3 -1.6 66 66 A T H <> S+ 0 0 10 -3,-0.6 4,-1.8 2,-0.2 -2,-0.2 0.900 113.0 54.6 -67.4 -42.3 -11.0 22.9 -0.1 67 67 A A H <>S+ 0 0 12 -4,-1.9 5,-2.5 1,-0.2 -2,-0.2 0.919 111.7 44.5 -56.4 -44.2 -9.3 21.7 -3.2 68 68 A A H ><5S+ 0 0 75 -4,-2.5 3,-1.3 1,-0.2 -1,-0.2 0.892 107.5 58.0 -70.4 -39.8 -6.8 24.6 -3.0 69 69 A K H 3<5S+ 0 0 143 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.853 112.0 41.5 -57.6 -36.7 -6.3 24.2 0.8 70 70 A Y T 3<5S- 0 0 52 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.305 112.9-117.3 -99.2 10.1 -5.1 20.6 0.3 71 71 A G T < 5 - 0 0 59 -3,-1.3 2,-0.2 1,-0.2 -3,-0.2 0.809 42.2-176.7 66.0 32.8 -3.0 21.3 -2.8 72 72 A I < + 0 0 30 -5,-2.5 -1,-0.2 -6,-0.2 3,-0.1 -0.454 11.2 170.6 -67.4 127.3 -5.1 19.1 -5.2 73 73 A R + 0 0 248 1,-0.4 2,-0.3 -2,-0.2 -1,-0.2 0.685 62.3 1.2-110.3 -29.5 -3.4 19.2 -8.6 74 74 A G S S- 0 0 32 -47,-0.0 -1,-0.4 2,-0.0 2,-0.3 -0.964 83.7 -79.8-155.0 162.4 -5.2 16.5 -10.5 75 75 A I S S+ 0 0 28 -2,-0.3 -41,-0.2 -3,-0.1 -47,-0.1 -0.908 92.1 43.9-130.4 154.4 -8.0 14.1 -9.9 76 76 A X S S+ 0 0 3 -49,-0.6 16,-3.5 -2,-0.3 2,-0.4 0.522 71.8 162.3 -69.7 146.4 -8.8 11.6 -8.8 77 77 A T E -BD 27 91A 5 -50,-1.4 -50,-3.0 14,-0.2 2,-0.5 -0.998 23.7-154.9-128.7 134.4 -6.9 12.2 -5.6 78 78 A L E -BD 26 90A 2 12,-3.0 12,-2.3 -2,-0.4 2,-0.5 -0.936 7.5-167.5-106.2 128.3 -7.5 10.2 -2.4 79 79 A L E -BD 25 89A 6 -54,-2.6 -54,-3.3 -2,-0.5 2,-0.6 -0.979 7.3-154.7-113.9 125.4 -6.6 11.8 0.9 80 80 A L E -BD 24 88A 5 8,-3.0 7,-3.6 -2,-0.5 8,-1.5 -0.893 13.0-167.5-100.4 122.5 -6.5 9.7 4.0 81 81 A F E -BD 23 86A 2 -58,-3.1 -58,-2.2 -2,-0.6 2,-0.4 -0.850 9.1-169.4-106.8 142.9 -7.1 11.6 7.2 82 82 A K E > S-BD 22 85A 76 3,-2.6 3,-1.7 -2,-0.4 -60,-0.2 -0.982 77.5 -18.6-131.1 123.3 -6.6 10.2 10.7 83 83 A N T 3 S- 0 0 107 -62,-1.6 -63,-0.1 -2,-0.4 -61,-0.1 0.880 129.6 -49.4 46.3 46.6 -7.9 12.3 13.6 84 84 A G T 3 S+ 0 0 12 -68,-0.4 2,-0.3 -63,-0.4 -1,-0.3 0.460 118.5 100.2 82.6 1.4 -8.1 15.4 11.5 85 85 A E E < S-D 82 0A 145 -3,-1.7 -3,-2.6 -69,-0.1 2,-0.3 -0.923 80.9-101.8-121.5 145.9 -4.6 15.3 10.0 86 86 A V E +D 81 0A 65 -2,-0.3 -5,-0.3 -5,-0.2 3,-0.1 -0.487 39.3 171.7 -65.1 125.5 -3.5 14.0 6.6 87 87 A A E - 0 0 44 -7,-3.6 2,-0.3 1,-0.4 -6,-0.2 0.682 63.0 -12.9-105.2 -29.0 -2.0 10.6 7.0 88 88 A A E -D 80 0A 18 -8,-1.5 -8,-3.0 2,-0.0 -1,-0.4 -0.979 54.7-153.9-166.9 157.7 -1.5 9.6 3.3 89 89 A T E -D 79 0A 78 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.981 1.6-167.2-138.3 155.7 -2.4 10.6 -0.2 90 90 A K E -D 78 0A 55 -12,-2.3 -12,-3.0 -2,-0.3 2,-0.5 -0.916 9.8-159.7-144.1 116.9 -2.7 8.8 -3.5 91 91 A V E +D 77 0A 91 -2,-0.3 -14,-0.2 -14,-0.2 -16,-0.1 -0.816 55.2 11.4 -98.5 130.0 -3.0 10.6 -6.8 92 92 A G S S- 0 0 23 -16,-3.5 -16,-0.2 -2,-0.5 -14,-0.1 -0.055 97.4 -36.1 94.4 165.8 -4.4 8.9 -9.9 93 93 A A + 0 0 65 -18,-0.1 2,-0.3 -16,-0.0 -58,-0.1 -0.159 55.6 168.7 -63.5 148.8 -6.3 5.7 -10.6 94 94 A L - 0 0 16 -4,-0.1 2,-0.1 0, 0.0 -2,-0.0 -0.974 33.1-101.4-154.5 161.9 -5.6 2.4 -8.8 95 95 A S > - 0 0 57 -2,-0.3 4,-2.4 1,-0.1 5,-0.2 -0.326 35.2-107.7 -82.5 168.0 -7.2 -1.0 -8.5 96 96 A K H > S+ 0 0 56 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.925 122.5 51.4 -59.4 -45.2 -9.3 -2.2 -5.6 97 97 A G H > S+ 0 0 46 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.884 109.6 49.4 -58.9 -41.2 -6.4 -4.5 -4.5 98 98 A Q H > S+ 0 0 96 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.904 109.4 51.9 -66.9 -38.8 -4.0 -1.6 -4.7 99 99 A L H X S+ 0 0 1 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.915 107.7 52.9 -64.3 -39.9 -6.3 0.6 -2.6 100 100 A K H X S+ 0 0 86 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.927 111.6 44.4 -61.7 -42.4 -6.6 -2.2 0.0 101 101 A E H X S+ 0 0 126 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.874 110.1 55.6 -73.5 -31.7 -2.8 -2.4 0.4 102 102 A F H < S+ 0 0 37 -4,-2.5 4,-0.5 2,-0.2 -1,-0.2 0.920 110.9 46.1 -59.4 -43.0 -2.5 1.4 0.4 103 103 A L H >< S+ 0 0 17 -4,-2.5 3,-1.5 1,-0.2 -2,-0.2 0.938 111.0 51.1 -65.1 -44.0 -5.0 1.3 3.3 104 104 A D H >< S+ 0 0 106 -4,-2.6 3,-1.9 1,-0.3 -2,-0.2 0.867 101.0 63.6 -60.6 -35.6 -3.0 -1.5 5.1 105 105 A A T 3< S+ 0 0 77 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.696 100.4 54.6 -61.6 -19.1 0.2 0.6 4.7 106 106 A N T < S+ 0 0 32 -3,-1.5 -1,-0.3 -4,-0.5 -2,-0.2 0.284 79.2 122.2-103.6 10.5 -1.4 3.2 7.0 107 107 A L < 0 0 125 -3,-1.9 -3,-0.0 1,-0.1 -4,-0.0 -0.483 360.0 360.0 -71.9 139.7 -2.2 0.9 9.9 108 108 A A 0 0 158 -2,-0.2 -1,-0.1 0, 0.0 -2,-0.0 -0.196 360.0 360.0 -62.1 360.0 -0.8 1.8 13.3