==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 10-JAN-93 2TIR . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.NIKKOLA,F.K.GLEASON,J.A.FUCHS,H.EKLUND . 108 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5964.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 77 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 10.2 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 . 10 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 26.9 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 1 0 0 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 1 0 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 0 101 0, 0.0 3,-3.5 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 -83.2 17.3 30.2 -5.1 2 2 A D T 3 + 0 0 138 1,-0.3 41,-0.0 3,-0.0 0, 0.0 0.390 360.0 37.6 -12.2 -38.0 18.1 30.7 -1.3 3 3 A K T 3 S+ 0 0 85 -2,-0.5 52,-0.4 40,-0.1 2,-0.3 0.412 93.8 101.9-104.1 -4.2 18.4 34.6 -1.3 4 4 A I S < S- 0 0 28 -3,-3.5 2,-0.4 50,-0.1 52,-0.2 -0.681 74.3-127.0 -82.2 133.4 15.5 35.1 -3.8 5 5 A I E -a 56 0A 51 50,-2.7 52,-3.1 -2,-0.3 2,-0.8 -0.678 9.2-144.7 -85.8 131.4 12.2 36.2 -2.0 6 6 A H E -a 57 0A 126 -2,-0.4 52,-0.2 50,-0.2 2,-0.2 -0.883 27.9-154.4 -96.6 106.7 9.0 34.1 -2.7 7 7 A L - 0 0 0 50,-3.0 52,-0.5 -2,-0.8 2,-0.3 -0.462 16.4-170.1 -83.8 152.6 6.3 36.7 -2.6 8 8 A T > - 0 0 43 -2,-0.2 4,-1.6 50,-0.1 3,-0.4 -0.907 39.9-108.2-128.4 167.5 2.6 36.4 -1.9 9 9 A D T 4 S+ 0 0 48 -2,-0.3 4,-0.4 1,-0.2 3,-0.1 0.889 121.6 53.2 -62.6 -35.9 -0.2 39.0 -2.3 10 10 A D T 4 S+ 0 0 160 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.823 115.6 36.4 -60.1 -40.5 -0.3 39.3 1.5 11 11 A S T > S+ 0 0 28 -3,-0.4 4,-3.0 1,-0.1 5,-0.3 0.552 88.6 95.0 -92.8 -10.3 3.4 40.0 1.8 12 12 A F H X>S+ 0 0 8 -4,-1.6 4,-2.4 1,-0.2 5,-1.3 0.856 84.0 51.7 -56.0 -39.0 4.0 42.1 -1.3 13 13 A D H 4>S+ 0 0 70 -4,-0.4 5,-2.2 3,-0.2 6,-0.3 0.955 116.5 38.9 -64.5 -47.1 3.5 45.4 0.6 14 14 A T H 45S+ 0 0 94 -4,-0.3 -2,-0.2 -3,-0.2 4,-0.2 0.955 122.2 41.8 -67.5 -46.2 6.0 44.5 3.3 15 15 A D H <5S+ 0 0 47 -4,-3.0 -2,-0.2 3,-0.1 -1,-0.2 0.767 132.6 13.4 -75.0 -31.2 8.5 42.8 1.0 16 16 A V T <5S+ 0 0 2 -4,-2.4 3,-0.5 -5,-0.3 68,-0.4 0.787 128.1 42.2-112.2 -53.0 8.5 45.1 -1.9 17 17 A L T - 0 0 12 -2,-0.2 3,-0.5 30,-0.2 6,-0.1 -0.924 31.5 -83.9-147.0 168.8 3.0 31.9 -13.9 30 30 A E T 3 S+ 0 0 80 -2,-0.3 3,-0.1 1,-0.2 5,-0.0 -0.250 106.7 28.0 -71.4 166.0 2.8 28.0 -14.3 31 31 A W T 3 S+ 0 0 219 1,-0.2 2,-0.7 2,-0.1 -1,-0.2 0.799 86.3 142.2 50.1 37.7 3.2 26.3 -17.7 32 32 A a <> - 0 0 19 -3,-0.5 4,-2.0 1,-0.2 5,-0.2 -0.831 37.3-170.0-115.0 102.5 5.3 29.2 -19.0 33 33 A G H > S+ 0 0 49 -2,-0.7 4,-2.1 1,-0.2 3,-0.4 0.954 90.8 46.6 -53.0 -50.7 8.2 28.3 -21.3 34 34 A P H > S+ 0 0 55 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.817 110.0 56.4 -65.0 -29.3 9.8 31.9 -21.2 35 35 A a H > S+ 0 0 5 2,-0.2 4,-0.7 1,-0.2 -2,-0.2 0.849 107.2 47.3 -68.9 -38.0 9.4 31.9 -17.4 36 36 A E H >< S+ 0 0 150 -4,-2.0 3,-0.6 -3,-0.4 -1,-0.2 0.908 107.1 59.2 -70.3 -36.9 11.4 28.7 -17.1 37 37 A M H 3X S+ 0 0 136 -4,-2.1 4,-0.5 1,-0.2 -2,-0.2 0.901 111.1 39.0 -56.2 -46.9 14.1 30.2 -19.5 38 38 A I H 3X S+ 0 0 0 -4,-1.6 4,-2.5 1,-0.2 -1,-0.2 0.607 92.4 89.3 -85.4 -4.9 14.9 33.1 -17.2 39 39 A A H S+ 0 0 73 0, 0.0 4,-2.1 0, 0.0 3,-0.3 0.912 112.5 59.9 -65.8 -31.5 18.4 30.1 -13.7 41 41 A I H X S+ 0 0 24 -4,-0.5 4,-2.4 1,-0.3 5,-0.2 0.944 105.7 48.0 -59.4 -44.0 19.4 33.6 -15.1 42 42 A L H X S+ 0 0 1 -4,-2.5 4,-1.9 1,-0.2 -1,-0.3 0.820 105.5 56.6 -70.1 -28.1 17.8 35.2 -12.1 43 43 A D H X S+ 0 0 49 -4,-1.1 4,-1.0 -3,-0.3 -1,-0.2 0.888 111.4 45.6 -69.2 -35.7 19.5 32.8 -9.7 44 44 A E H >X S+ 0 0 94 -4,-2.1 4,-2.5 2,-0.2 3,-0.9 0.968 111.2 50.7 -63.4 -55.6 22.9 34.0 -11.1 45 45 A I H 3X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.3 -2,-0.2 0.874 103.7 60.8 -49.4 -42.3 21.9 37.7 -11.0 46 46 A A H 3< S+ 0 0 11 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.910 112.3 38.3 -57.2 -38.5 20.8 37.2 -7.3 47 47 A D H X< S+ 0 0 82 -4,-1.0 3,-1.3 -3,-0.9 -2,-0.2 0.959 117.3 47.5 -77.4 -49.0 24.5 36.2 -6.6 48 48 A E H 3< S+ 0 0 92 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.728 116.9 43.2 -62.8 -29.7 26.3 38.7 -8.8 49 49 A Y T >X S+ 0 0 11 -4,-2.5 3,-2.2 -5,-0.3 4,-1.8 0.238 79.1 140.4-104.8 15.6 24.2 41.7 -7.7 50 50 A Q T <4 S+ 0 0 113 -3,-1.3 4,-0.1 1,-0.3 -3,-0.1 -0.253 71.0 26.5 -57.8 135.3 24.2 40.9 -4.0 51 51 A G T 34 S+ 0 0 85 2,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.052 125.8 51.5 95.6 -26.6 24.6 44.1 -2.0 52 52 A K T <4 S+ 0 0 139 -3,-2.2 -30,-0.6 1,-0.3 2,-0.3 0.627 114.1 20.8-107.1 -26.0 23.1 46.1 -4.8 53 53 A L E < - b 0 22A 13 -4,-1.8 2,-0.4 -7,-0.2 -2,-0.3 -0.992 54.6-147.9-151.4 143.3 19.8 44.3 -5.6 54 54 A T E - b 0 23A 51 -32,-2.0 -30,-2.6 -2,-0.3 2,-0.4 -0.931 19.7-146.5-112.2 141.0 17.3 41.9 -4.1 55 55 A V E + b 0 24A 3 -52,-0.4 -50,-2.7 -2,-0.4 2,-0.3 -0.890 19.1 178.6-112.9 140.6 15.4 39.5 -6.4 56 56 A A E -ab 5 25A 0 -32,-2.3 -30,-2.3 -2,-0.4 2,-0.4 -0.978 13.0-152.0-141.7 146.2 11.8 38.4 -5.6 57 57 A K E -ab 6 26A 42 -52,-3.1 -50,-3.0 -2,-0.3 2,-0.4 -0.986 6.4-171.1-127.4 136.8 9.3 36.2 -7.5 58 58 A L E - b 0 27A 0 -32,-2.8 -30,-2.4 -2,-0.4 2,-0.8 -0.982 14.1-150.3-133.9 116.7 5.5 36.2 -7.5 59 59 A N E >> - b 0 28A 5 -52,-0.5 3,-1.1 -2,-0.4 4,-0.9 -0.784 7.4-158.0 -83.6 107.9 3.6 33.4 -9.2 60 60 A I T 34 S+ 0 0 38 -32,-3.0 -31,-0.2 -2,-0.8 -1,-0.1 0.742 85.5 63.5 -70.4 -20.2 0.3 34.9 -10.5 61 61 A D T 34 S+ 0 0 80 -33,-0.3 -1,-0.3 1,-0.2 -32,-0.1 0.753 114.4 34.4 -73.7 -19.7 -1.7 31.6 -10.6 62 62 A Q T <4 S+ 0 0 120 -3,-1.1 -1,-0.2 1,-0.2 -2,-0.2 0.549 127.5 40.1-103.2 -13.5 -1.3 31.3 -6.9 63 63 A N < + 0 0 14 -4,-0.9 3,-0.5 1,-0.1 4,-0.4 -0.690 65.2 166.4-138.5 80.6 -1.5 35.1 -6.2 64 64 A P + 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.674 62.0 66.9 -80.9 -15.8 -4.1 36.6 -8.5 65 65 A G S > S+ 0 0 30 1,-0.1 4,-0.6 2,-0.1 -5,-0.1 0.780 89.9 52.0 -82.0 -25.8 -4.5 40.0 -6.8 66 66 A T H >> S+ 0 0 6 -3,-0.5 4,-0.7 1,-0.2 3,-0.6 0.916 97.9 59.4 -85.8 -38.0 -1.2 42.1 -7.3 67 67 A A H >>>S+ 0 0 10 -4,-0.4 5,-1.8 1,-0.2 3,-1.5 0.858 98.5 58.0 -58.0 -41.5 -0.5 42.0 -11.0 68 68 A P H >45S+ 0 0 93 0, 0.0 3,-1.3 0, 0.0 -1,-0.2 0.898 100.7 61.0 -56.6 -31.7 -3.8 43.7 -12.1 69 69 A K H <<5S+ 0 0 152 -3,-0.6 -2,-0.2 -4,-0.6 -3,-0.1 0.768 109.1 40.5 -65.7 -24.3 -2.7 46.6 -9.9 70 70 A Y H <<5S- 0 0 75 -3,-1.5 -1,-0.3 -4,-0.7 -3,-0.1 0.379 112.6-117.3-104.3 4.3 0.4 47.1 -12.1 71 71 A G T <<5 - 0 0 45 -3,-1.3 -2,-0.1 -4,-0.5 -4,-0.1 0.795 44.9-176.2 69.1 30.7 -1.4 46.5 -15.4 72 72 A I < + 0 0 32 -5,-1.8 -1,-0.2 1,-0.1 3,-0.1 -0.378 15.1 159.4 -65.2 134.8 0.8 43.4 -16.1 73 73 A R + 0 0 226 1,-0.3 -1,-0.1 3,-0.1 4,-0.1 0.573 53.7 46.9-119.9 -83.0 -0.1 41.9 -19.6 74 74 A G S S- 0 0 37 2,-0.1 -1,-0.3 1,-0.0 18,-0.1 -0.263 88.8-108.4 -64.0 144.5 2.7 39.6 -21.1 75 75 A I S S+ 0 0 49 16,-0.1 18,-0.1 -3,-0.1 -40,-0.1 -0.995 95.8 40.8-121.5 132.2 4.2 37.0 -18.8 76 76 A P S S+ 0 0 1 0, 0.0 16,-2.8 0, 0.0 2,-0.4 0.508 74.9 171.2 -81.5 161.8 6.9 37.0 -17.6 77 77 A T E -CD 27 91A 4 -50,-1.6 -50,-3.0 14,-0.2 2,-0.5 -0.996 18.6-153.5-136.4 133.5 7.3 40.7 -16.6 78 78 A L E -CD 26 90A 0 12,-3.1 12,-2.5 -2,-0.4 2,-0.5 -0.952 10.0-170.7-110.3 125.9 10.1 42.1 -14.6 79 79 A L E -CD 25 89A 5 -54,-2.6 -54,-3.2 -2,-0.5 2,-0.7 -0.979 13.2-148.6-117.1 128.2 9.6 45.2 -12.6 80 80 A L E -CD 24 88A 0 8,-2.9 7,-2.5 -2,-0.5 8,-1.5 -0.876 19.6-163.5 -95.3 120.4 12.4 47.0 -10.9 81 81 A F E +CD 23 86A 2 -58,-3.1 -58,-1.9 -2,-0.7 2,-0.4 -0.789 12.8 178.2-102.0 139.7 11.2 48.7 -7.7 82 82 A K E > S- D 0 85A 59 3,-2.3 3,-2.2 -2,-0.3 -60,-0.1 -0.967 73.2 -13.2-141.2 125.6 13.0 51.4 -5.8 83 83 A N T 3 S- 0 0 145 -2,-0.4 -66,-0.1 -62,-0.3 -63,-0.1 0.851 128.9 -52.5 55.9 38.4 11.5 53.1 -2.6 84 84 A G T 3 S+ 0 0 19 -68,-0.4 2,-0.3 1,-0.2 -1,-0.3 0.444 118.3 100.6 82.4 1.1 8.1 51.6 -3.3 85 85 A E E < S-D 82 0A 146 -3,-2.2 -3,-2.3 -68,-0.0 2,-0.9 -0.855 80.7-104.0-119.7 154.6 7.8 52.8 -6.9 86 86 A V E +D 81 0A 57 -2,-0.3 -5,-0.2 -5,-0.2 3,-0.1 -0.649 37.1 176.2 -75.7 110.5 8.2 51.1 -10.3 87 87 A A E - 0 0 52 -7,-2.5 2,-0.3 -2,-0.9 -6,-0.2 0.910 63.1 -2.4 -80.7 -41.4 11.6 52.4 -11.6 88 88 A A E -D 80 0A 12 -8,-1.5 -8,-2.9 2,-0.0 2,-0.4 -0.994 59.0-149.1-156.2 155.5 11.8 50.3 -14.8 89 89 A T E +D 79 0A 76 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.972 12.9 173.9-131.4 136.4 9.9 47.7 -16.7 90 90 A K E -D 78 0A 81 -12,-2.5 -12,-3.1 -2,-0.4 2,-0.4 -0.991 12.4-167.1-133.4 128.8 11.0 44.9 -18.9 91 91 A V E +D 77 0A 89 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.1 -0.959 48.0 30.4-120.9 143.8 8.5 42.3 -20.3 92 92 A G S S- 0 0 27 -16,-2.8 2,-0.2 -2,-0.4 -14,-0.1 -0.260 93.9 -55.5 105.7 168.1 9.3 39.0 -22.0 93 93 A A + 0 0 45 -18,-0.1 2,-0.3 -2,-0.1 -58,-0.1 -0.592 59.2 173.3 -80.9 147.4 12.2 36.5 -21.8 94 94 A L - 0 0 20 -2,-0.2 2,-0.1 -60,-0.2 -2,-0.0 -0.958 30.4 -96.2-151.4 162.1 15.7 37.9 -22.4 95 95 A S > - 0 0 59 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.304 37.8-104.6 -76.3 169.5 19.3 36.7 -22.2 96 96 A K H > S+ 0 0 59 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.857 122.1 52.9 -59.5 -36.0 21.7 37.2 -19.3 97 97 A G H > S+ 0 0 38 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.911 108.9 47.4 -66.8 -44.8 23.5 39.9 -21.2 98 98 A Q H > S+ 0 0 102 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.868 111.8 50.7 -65.7 -37.0 20.3 41.9 -21.9 99 99 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.953 109.8 49.8 -70.3 -45.9 19.3 41.6 -18.2 100 100 A K H X S+ 0 0 52 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.909 111.6 48.3 -55.8 -48.0 22.7 42.9 -17.0 101 101 A E H X S+ 0 0 144 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.941 112.1 50.0 -58.7 -44.6 22.5 45.8 -19.4 102 102 A F H X S+ 0 0 20 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.914 115.9 42.5 -57.0 -45.4 18.9 46.6 -18.2 103 103 A L H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 5,-0.2 0.929 112.9 51.2 -69.6 -42.2 20.0 46.4 -14.5 104 104 A D H < S+ 0 0 92 -4,-3.0 4,-0.4 1,-0.2 -2,-0.2 0.884 112.0 48.6 -65.3 -37.8 23.3 48.4 -14.9 105 105 A A H < S+ 0 0 64 -4,-2.5 3,-0.2 -5,-0.2 -1,-0.2 0.843 120.2 36.3 -65.0 -33.2 21.4 51.1 -16.7 106 106 A N H < S+ 0 0 54 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.576 103.4 64.2-108.1 -8.8 18.7 51.3 -14.1 107 107 A L < 0 0 44 -4,-2.3 -1,-0.2 1,-0.2 -3,-0.1 0.586 360.0 360.0 -83.7 -10.3 20.5 50.7 -10.8 108 108 A A 0 0 127 -4,-0.4 -2,-0.2 -3,-0.2 -1,-0.2 0.916 360.0 360.0 -63.6 360.0 22.3 54.0 -11.6