==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 07-APR-99 1TXX . COMPND 2 MOLECULE: PROTEIN (THIOREDOXIN); . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR L.W.SCHULTZ,P.T.CHIVERS,R.T.RAINES . 108 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6101.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 79 73.1 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 . 14 13.0 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 . 11 10.2 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 . 27 25.0 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 2 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 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 0 112 0, 0.0 3,-1.2 0, 0.0 38,-0.0 0.000 360.0 360.0 360.0 -1.9 -3.8 17.9 14.0 2 2 A D T 3 + 0 0 161 1,-0.2 41,-0.0 3,-0.0 0, 0.0 0.675 360.0 47.7 -73.1 -15.9 -4.0 18.9 10.4 3 3 A K T 3 S+ 0 0 93 2,-0.0 52,-0.5 40,-0.0 2,-0.4 0.014 96.1 92.4-112.3 25.5 -1.4 21.6 11.0 4 4 A I E < -a 55 0A 29 -3,-1.2 2,-0.5 50,-0.1 52,-0.2 -0.954 64.4-139.3-123.1 142.9 1.1 19.4 12.9 5 5 A I E -a 56 0A 72 50,-2.3 52,-2.6 -2,-0.4 2,-0.6 -0.861 9.7-147.0-102.9 128.7 4.0 17.5 11.5 6 6 A H E -a 57 0A 125 -2,-0.5 2,-0.3 50,-0.2 52,-0.2 -0.844 21.5-163.6 -99.0 119.3 4.8 14.0 12.8 7 7 A L - 0 0 0 50,-2.4 52,-0.5 -2,-0.6 2,-0.3 -0.670 12.3-164.3-104.4 160.3 8.5 13.2 12.8 8 8 A T > - 0 0 42 -2,-0.3 4,-0.9 50,-0.1 55,-0.1 -0.800 44.0 -99.5-131.3 165.8 10.5 10.1 13.1 9 9 A D T 4 S+ 0 0 43 -2,-0.3 4,-0.4 53,-0.2 3,-0.2 0.835 126.7 50.9 -59.2 -28.9 14.2 9.7 13.9 10 10 A D T >4 S+ 0 0 151 1,-0.2 3,-0.9 2,-0.1 4,-0.4 0.964 109.6 45.3 -67.9 -57.2 14.6 9.4 10.2 11 11 A S T 3> S+ 0 0 24 1,-0.2 4,-2.2 2,-0.1 5,-0.3 0.398 90.2 90.2 -68.5 -5.9 12.7 12.5 9.1 12 12 A F H 3X>S+ 0 0 7 -4,-0.9 4,-1.8 -3,-0.2 5,-1.6 0.883 82.2 51.8 -61.0 -43.7 14.3 14.6 11.7 13 13 A D H <4>S+ 0 0 72 -3,-0.9 5,-2.5 -4,-0.4 6,-0.3 0.911 118.7 34.1 -59.4 -48.5 17.3 15.7 9.6 14 14 A T H 45S+ 0 0 87 -4,-0.4 5,-0.2 3,-0.2 -2,-0.2 0.955 121.9 43.3 -70.6 -60.8 15.2 16.9 6.7 15 15 A D H <5S+ 0 0 65 -4,-2.2 -2,-0.2 3,-0.1 -3,-0.2 0.669 133.0 13.1 -66.8 -21.7 12.2 18.2 8.4 16 16 A V T <5S+ 0 0 2 -4,-1.8 68,-0.4 -5,-0.3 -3,-0.2 0.681 128.5 39.9-118.7 -66.4 14.0 20.0 11.2 17 17 A L T - 0 0 9 -2,-0.3 3,-0.8 30,-0.2 6,-0.1 -0.942 27.1-111.0-143.3 165.2 5.3 10.3 25.1 30 30 A E T 3 S+ 0 0 105 -2,-0.3 -1,-0.1 1,-0.2 6,-0.1 0.883 109.1 37.5 -56.6 -55.2 2.4 8.1 25.3 31 31 A W T 3 S+ 0 0 220 4,-0.0 2,-0.7 5,-0.0 -1,-0.2 -0.051 85.0 113.7 -99.4 32.0 1.7 7.9 29.1 32 32 A a <> - 0 0 17 -3,-0.8 4,-1.6 1,-0.1 3,-0.3 -0.901 49.1-164.5-105.4 106.6 2.5 11.4 29.9 33 33 A V H > S+ 0 0 89 -2,-0.7 4,-1.3 1,-0.2 -1,-0.1 0.862 90.4 53.3 -60.5 -37.6 -0.6 13.3 31.1 34 34 A W H > S+ 0 0 158 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.818 103.6 58.2 -66.7 -31.2 1.0 16.7 30.7 35 35 A a H >> S+ 0 0 4 -3,-0.3 4,-0.7 1,-0.2 3,-0.7 0.914 106.9 48.2 -62.8 -44.2 1.9 15.7 27.1 36 36 A K H 3< S+ 0 0 104 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.765 106.1 58.6 -68.6 -28.4 -1.8 15.2 26.5 37 37 A M H 3< S+ 0 0 105 -4,-1.3 4,-0.3 1,-0.2 -1,-0.2 0.717 106.4 45.2 -77.4 -21.3 -2.7 18.5 28.0 38 38 A I H S+ 0 0 63 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.874 110.7 54.1 -73.7 -35.4 -4.7 21.2 22.0 41 41 A I H > S+ 0 0 29 -4,-0.3 4,-2.1 1,-0.2 5,-0.3 0.913 105.9 53.5 -63.3 -40.0 -2.6 24.2 22.8 42 42 A L H X S+ 0 0 2 -4,-2.9 4,-1.7 1,-0.2 -1,-0.2 0.857 105.1 56.7 -62.7 -31.9 -0.2 23.0 20.1 43 43 A D H X S+ 0 0 66 -4,-1.1 4,-1.8 -5,-0.2 -2,-0.2 0.965 109.1 43.4 -63.9 -51.1 -3.1 22.9 17.7 44 44 A E H X S+ 0 0 79 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.851 112.3 50.9 -60.8 -43.9 -4.1 26.5 18.1 45 45 A I H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.910 107.2 55.6 -63.2 -42.5 -0.6 27.9 18.0 46 46 A A H < S+ 0 0 5 -4,-1.7 4,-0.3 -5,-0.3 -1,-0.2 0.900 109.6 46.3 -54.2 -47.9 0.1 26.0 14.9 47 47 A D H >< S+ 0 0 73 -4,-1.8 3,-0.7 1,-0.2 -1,-0.2 0.886 114.7 46.9 -66.2 -39.1 -2.9 27.6 13.3 48 48 A E H 3< S+ 0 0 84 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.707 113.4 46.9 -76.7 -21.9 -2.0 31.0 14.5 49 49 A Y T >X S+ 0 0 21 -4,-2.4 4,-2.6 -5,-0.1 3,-1.6 0.181 75.7 144.1-105.5 18.2 1.6 30.9 13.5 50 50 A Q T <4 S+ 0 0 124 -3,-0.7 4,-0.1 -4,-0.3 -3,-0.1 -0.264 71.3 22.8 -56.4 135.6 1.2 29.5 9.9 51 51 A G T 34 S+ 0 0 92 2,-0.3 -1,-0.3 1,-0.1 3,-0.1 -0.100 128.2 52.1 94.7 -34.0 3.8 31.0 7.5 52 52 A K T <4 S+ 0 0 115 -3,-1.6 -30,-0.6 1,-0.2 2,-0.4 0.682 112.2 31.6-103.0 -28.4 6.1 31.8 10.4 53 53 A L E < - b 0 22A 12 -4,-2.6 2,-0.5 -7,-0.2 -2,-0.3 -0.979 52.6-151.8-143.3 148.9 6.3 28.5 12.2 54 54 A T E - b 0 23A 58 -32,-1.9 -30,-2.6 -2,-0.4 2,-0.5 -0.976 19.0-156.6-115.9 124.8 6.2 24.8 11.8 55 55 A V E +ab 4 24A 3 -2,-0.5 -50,-2.3 -52,-0.5 2,-0.3 -0.863 20.2 171.7-101.3 125.7 4.9 22.8 14.7 56 56 A A E -ab 5 25A 2 -32,-2.8 -30,-2.8 -2,-0.5 2,-0.3 -0.991 19.2-148.0-137.8 149.0 6.1 19.2 14.9 57 57 A K E -ab 6 26A 44 -52,-2.6 -50,-2.4 -2,-0.3 2,-0.4 -0.826 3.6-164.6-117.0 154.2 5.9 16.3 17.4 58 58 A L E - b 0 27A 0 -32,-2.6 -30,-2.7 -2,-0.3 2,-1.0 -0.951 11.5-150.8-138.5 112.4 8.2 13.5 18.2 59 59 A N E >> - b 0 28A 6 -52,-0.5 3,-0.7 -2,-0.4 4,-0.7 -0.765 7.8-163.7 -86.6 104.5 7.1 10.4 20.2 60 60 A I T 34 S+ 0 0 45 -32,-2.0 -1,-0.2 -2,-1.0 -31,-0.1 0.584 84.3 67.6 -65.8 -13.8 10.2 9.3 21.9 61 61 A D T 34 S+ 0 0 85 -33,-0.5 -1,-0.3 1,-0.2 -32,-0.1 0.925 114.8 27.9 -72.4 -41.3 8.7 6.0 22.7 62 62 A Q T <4 S+ 0 0 110 -3,-0.7 -53,-0.2 1,-0.3 -2,-0.2 0.394 128.8 44.5-100.8 8.2 8.7 5.2 19.0 63 63 A N < + 0 0 14 -4,-0.7 4,-0.5 -55,-0.1 -1,-0.3 -0.682 67.1 164.0-150.9 82.8 11.6 7.4 18.2 64 64 A P + 0 0 90 0, 0.0 -4,-0.1 0, 0.0 -3,-0.1 0.373 60.2 62.0 -86.5 -1.3 14.2 6.7 20.8 65 65 A G S > S+ 0 0 32 2,-0.1 4,-0.6 3,-0.1 -5,-0.1 0.762 91.3 60.6-105.9 -12.1 17.3 8.1 19.3 66 66 A T H >> S+ 0 0 0 -3,-0.3 3,-1.2 2,-0.1 4,-0.8 0.968 93.3 60.1 -76.0 -50.7 16.7 11.6 18.8 67 67 A A H >4>S+ 0 0 8 -4,-0.5 3,-2.2 1,-0.3 5,-1.5 0.855 99.6 56.4 -38.4 -60.0 16.0 12.9 22.4 68 68 A P H >45S+ 0 0 87 0, 0.0 3,-1.1 0, 0.0 -1,-0.3 0.804 98.3 60.9 -45.7 -42.2 19.4 11.9 23.8 69 69 A K H <<5S+ 0 0 132 -3,-1.2 -2,-0.2 -4,-0.6 -3,-0.1 0.848 109.2 45.5 -59.4 -28.9 21.2 13.9 21.3 70 70 A Y T <<5S- 0 0 79 -3,-2.2 -1,-0.2 -4,-0.8 3,-0.1 0.449 113.1-112.6 -97.8 2.8 19.4 16.9 22.7 71 71 A G T < 5 - 0 0 43 -3,-1.1 2,-0.2 -4,-0.4 -2,-0.1 0.725 47.1-179.0 76.7 18.1 19.9 16.3 26.4 72 72 A I < + 0 0 34 -5,-1.5 -1,-0.2 1,-0.2 3,-0.1 -0.391 10.9 169.9 -57.4 116.4 16.2 15.6 26.8 73 73 A R - 0 0 244 1,-0.4 2,-0.3 -2,-0.2 -1,-0.2 0.716 60.2 -4.6-100.9 -34.0 15.7 14.9 30.5 74 74 A G S S- 0 0 31 -47,-0.0 -1,-0.4 2,-0.0 18,-0.2 -0.971 81.1 -61.2-157.2 168.0 12.0 14.9 30.8 75 75 A I S S+ 0 0 52 -2,-0.3 18,-0.2 -3,-0.1 -41,-0.1 -0.822 93.9 26.8-121.7 156.2 8.7 15.6 28.9 76 76 A P S S+ 0 0 2 0, 0.0 16,-2.5 0, 0.0 2,-0.4 0.600 74.5 165.8 -76.4 154.9 7.1 17.4 27.5 77 77 A T E -CD 27 91A 7 -50,-1.3 -50,-2.2 14,-0.2 2,-0.5 -0.995 23.3-149.4-131.6 135.6 10.0 19.5 26.4 78 78 A L E -CD 26 90A 0 12,-2.7 12,-2.3 -2,-0.4 2,-0.5 -0.950 9.8-168.0-112.9 127.1 9.8 22.1 23.6 79 79 A L E -CD 25 89A 6 -54,-2.5 -54,-2.9 -2,-0.5 2,-0.8 -0.922 8.8-154.3-110.6 128.4 12.8 22.8 21.4 80 80 A L E -CD 24 88A 0 8,-3.0 7,-3.9 -2,-0.5 8,-1.2 -0.882 18.9-162.6-102.9 111.0 12.7 25.8 19.1 81 81 A F E +CD 23 86A 3 -58,-3.2 -58,-2.5 -2,-0.8 2,-0.3 -0.703 14.1 178.3 -98.9 151.5 15.0 25.2 16.2 82 82 A K E > S- D 0 85A 73 3,-2.8 3,-1.3 -2,-0.3 -60,-0.1 -0.940 71.6 -16.0-150.0 119.5 16.5 27.7 13.8 83 83 A N T 3 S- 0 0 149 -2,-0.3 -66,-0.1 -62,-0.3 3,-0.1 0.857 127.7 -52.4 52.5 41.0 18.8 27.0 10.9 84 84 A G T 3 S+ 0 0 24 -68,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.595 121.0 99.4 73.3 16.8 19.6 23.6 12.4 85 85 A E E < S-D 82 0A 143 -3,-1.3 -3,-2.8 -68,-0.0 2,-0.4 -0.977 80.3-110.9-131.8 144.5 20.5 24.9 15.8 86 86 A V E -D 81 0A 55 -2,-0.4 -5,-0.3 -5,-0.2 3,-0.1 -0.624 32.6-179.6 -76.2 128.6 18.4 24.9 18.9 87 87 A A E - 0 0 53 -7,-3.9 2,-0.3 -2,-0.4 -6,-0.2 0.707 62.2 -4.1 -99.4 -31.0 17.5 28.6 19.7 88 88 A A E -D 80 0A 16 -8,-1.2 -8,-3.0 2,-0.0 -1,-0.4 -0.986 59.3-158.8-158.8 157.7 15.4 28.2 22.8 89 89 A T E -D 79 0A 76 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.982 2.9-164.2-142.4 155.2 13.9 25.5 25.0 90 90 A K E -D 78 0A 57 -12,-2.3 -12,-2.7 -2,-0.3 2,-0.5 -0.949 13.4-145.5-141.4 125.3 11.2 25.2 27.5 91 91 A V E -D 77 0A 93 -2,-0.4 -14,-0.2 -14,-0.2 -16,-0.1 -0.736 60.0 -3.9 -95.1 128.3 10.8 22.4 30.0 92 92 A G S S- 0 0 19 -16,-2.5 -14,-0.1 -2,-0.5 -18,-0.0 -0.000 94.1 -37.9 87.7 165.8 7.3 21.2 30.9 93 93 A A + 0 0 32 -18,-0.2 2,-0.3 -16,-0.0 -58,-0.1 -0.199 54.8 170.7 -63.7 151.1 3.7 22.2 30.1 94 94 A L - 0 0 19 0, 0.0 -53,-0.1 0, 0.0 2,-0.1 -0.925 33.1 -91.7-153.4 169.0 2.5 25.8 29.8 95 95 A S > - 0 0 56 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.309 36.2-107.4 -85.8 175.1 -0.6 27.7 28.7 96 96 A K H > S+ 0 0 68 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.960 123.9 53.7 -66.1 -40.3 -1.4 28.9 25.3 97 97 A G H > S+ 0 0 40 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.861 111.9 47.8 -58.2 -33.1 -0.8 32.5 26.5 98 98 A Q H > S+ 0 0 102 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.911 108.0 51.1 -74.2 -44.7 2.6 31.2 27.7 99 99 A L H X S+ 0 0 2 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.904 110.2 52.5 -57.4 -45.8 3.5 29.4 24.5 100 100 A K H X S+ 0 0 97 -4,-2.7 4,-3.0 -5,-0.2 5,-0.3 0.931 109.5 47.0 -54.7 -51.8 2.7 32.6 22.6 101 101 A E H X S+ 0 0 135 -4,-1.7 4,-1.5 1,-0.2 -1,-0.2 0.887 111.2 53.2 -56.4 -45.4 5.0 34.8 24.8 102 102 A F H < S+ 0 0 39 -4,-2.2 4,-0.4 2,-0.2 -2,-0.2 0.924 113.2 41.9 -58.9 -47.3 7.8 32.2 24.5 103 103 A L H >X S+ 0 0 0 -4,-2.4 4,-4.7 1,-0.2 3,-2.7 0.965 111.5 55.9 -65.5 -50.8 7.6 32.2 20.6 104 104 A D H 3< S+ 0 0 88 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.831 102.6 55.8 -54.8 -29.2 7.2 36.0 20.5 105 105 A A T 3< S+ 0 0 82 -4,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.745 121.3 29.4 -77.8 -15.4 10.3 36.4 22.4 106 106 A N T <4 S+ 0 0 46 -3,-2.7 -2,-0.2 -4,-0.4 -1,-0.2 0.694 91.3 104.2-110.0 -32.2 12.1 34.4 19.9 107 107 A L < 0 0 21 -4,-4.7 -54,-0.0 -5,-0.1 -55,-0.0 -0.382 360.0 360.0 -61.5 125.0 10.3 35.0 16.6 108 108 A A 0 0 139 -2,-0.1 -1,-0.1 0, 0.0 -2,-0.1 -0.351 360.0 360.0 -55.9 360.0 12.3 37.3 14.4