==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 28-NOV-95 1XOA . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.-F.JENG,A.P.CAMPBELL,T.BEGLEY,A.HOLMGREN,D.A.CASE, . 108 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5530.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 89 82.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 9.3 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 . 19 17.6 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 . 31 28.7 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 0 1 0 0 0 0 1 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 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 0 118 0, 0.0 2,-0.2 0, 0.0 42,-0.0 0.000 360.0 360.0 360.0 -82.3 5.3 -12.3 -1.9 2 2 A D - 0 0 62 2,-0.2 2,-1.3 53,-0.1 41,-0.1 -0.596 360.0 -29.3-158.6-137.2 4.8 -9.9 1.0 3 3 A K S S+ 0 0 80 40,-0.3 52,-1.7 -2,-0.2 2,-0.5 -0.445 94.9 133.7 -95.3 53.7 2.0 -7.5 2.3 4 4 A I E -a 55 0A 10 -2,-1.3 2,-0.6 50,-0.1 52,-0.3 -0.959 48.8-149.5-114.6 109.8 1.0 -7.2 -1.4 5 5 A I E -a 56 0A 68 50,-2.5 52,-2.3 -2,-0.5 2,-1.8 -0.744 5.8-148.7 -88.6 119.5 -2.7 -7.6 -2.3 6 6 A H - 0 0 105 -2,-0.6 52,-0.1 50,-0.2 -1,-0.1 -0.591 33.7-166.8 -84.9 75.3 -3.3 -9.1 -5.7 7 7 A L - 0 0 4 -2,-1.8 52,-0.6 4,-0.1 2,-0.3 -0.117 14.0-156.3 -62.8 162.6 -6.5 -7.1 -6.2 8 8 A T > - 0 0 51 50,-0.1 4,-2.6 1,-0.1 55,-0.1 -0.873 35.9-104.1-131.9 162.8 -9.2 -7.6 -8.8 9 9 A D H > S+ 0 0 54 -2,-0.3 4,-0.6 1,-0.2 -1,-0.1 0.912 123.8 51.0 -53.0 -44.0 -11.8 -5.2 -10.2 10 10 A D H 4 S+ 0 0 134 1,-0.2 4,-0.5 2,-0.2 3,-0.4 0.877 114.6 40.2 -61.3 -45.2 -14.4 -6.9 -8.1 11 11 A S H > S+ 0 0 30 1,-0.2 4,-3.0 2,-0.1 5,-0.3 0.785 93.9 88.5 -78.4 -27.9 -12.4 -6.7 -4.8 12 12 A F H X>S+ 0 0 8 -4,-2.6 4,-2.6 1,-0.2 5,-1.6 0.801 86.5 49.7 -36.2 -51.7 -11.2 -3.2 -5.6 13 13 A D H <>S+ 0 0 65 -4,-0.6 5,-2.1 -3,-0.4 4,-0.2 0.984 117.7 35.9 -56.5 -64.9 -14.2 -1.5 -3.9 14 14 A T H 45S+ 0 0 90 -4,-0.5 -2,-0.2 3,-0.2 -1,-0.2 0.839 127.4 38.7 -60.4 -37.9 -14.1 -3.4 -0.6 15 15 A D H <5S+ 0 0 60 -4,-3.0 5,-0.2 4,-0.1 -3,-0.2 0.953 132.8 16.9 -79.8 -55.5 -10.3 -3.6 -0.5 16 16 A V T ><5S+ 0 0 0 -4,-2.6 3,-2.1 -5,-0.3 68,-0.5 0.935 127.1 45.0 -87.3 -57.4 -9.2 -0.1 -1.8 17 17 A L T 3 - 0 0 0 30,-0.2 3,-2.0 -2,-0.2 7,-0.2 -0.978 32.2-110.3-148.4 154.4 0.6 -6.3 -16.4 30 30 A E T 3 S+ 0 0 141 -2,-0.3 -1,-0.1 1,-0.3 6,-0.1 0.817 123.1 45.6 -53.1 -36.3 2.1 -9.8 -17.1 31 31 A W T 3 S+ 0 0 176 1,-0.1 2,-1.9 -3,-0.0 -1,-0.3 0.440 83.3 110.9 -86.8 -4.7 4.2 -8.2 -19.9 32 32 A a X> + 0 0 4 -3,-2.0 4,-1.8 1,-0.2 3,-0.6 -0.488 40.6 177.1 -80.0 80.2 5.3 -5.2 -17.7 33 33 A G H 3> S+ 0 0 32 -2,-1.9 4,-2.6 1,-0.2 3,-0.5 0.915 80.1 51.2 -43.5 -58.5 9.0 -5.9 -17.2 34 34 A P H 3> S+ 0 0 60 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.841 104.8 57.7 -52.2 -37.0 9.6 -2.7 -15.2 35 35 A a H <> S+ 0 0 0 -3,-0.6 4,-1.0 2,-0.2 -2,-0.2 0.930 109.6 44.4 -61.3 -44.2 6.7 -3.6 -12.9 36 36 A K H >< S+ 0 0 98 -4,-1.8 3,-1.1 -3,-0.5 -1,-0.2 0.949 109.4 56.8 -64.0 -47.6 8.4 -6.9 -12.1 37 37 A M H 3< S+ 0 0 142 -4,-2.6 4,-0.4 1,-0.3 -2,-0.2 0.857 112.1 41.6 -53.5 -39.5 11.8 -5.0 -11.7 38 38 A I H 3X S+ 0 0 11 -4,-2.3 4,-2.7 1,-0.2 3,-0.3 0.633 90.7 92.4 -82.6 -13.2 10.2 -2.7 -9.0 39 39 A A H S+ 0 0 64 0, 0.0 4,-3.0 0, 0.0 -1,-0.2 0.916 111.5 49.4 -52.6 -44.5 11.1 -6.4 -4.8 41 41 A I H > S+ 0 0 39 -4,-0.4 4,-3.1 -3,-0.3 5,-0.2 0.958 111.5 48.2 -59.4 -51.2 11.1 -2.6 -3.9 42 42 A L H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.903 112.8 49.2 -55.8 -43.2 7.3 -2.7 -3.5 43 43 A D H X S+ 0 0 37 -4,-2.9 4,-2.4 -5,-0.2 -40,-0.3 0.954 112.9 46.3 -59.9 -52.8 7.7 -5.9 -1.3 44 44 A E H X S+ 0 0 80 -4,-3.0 4,-3.2 2,-0.2 -2,-0.2 0.935 114.8 47.5 -55.6 -50.3 10.4 -4.3 0.9 45 45 A I H X S+ 0 0 0 -4,-3.1 4,-3.1 1,-0.2 -2,-0.2 0.934 109.0 54.2 -56.3 -50.9 8.4 -1.1 1.2 46 46 A A H < S+ 0 0 0 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.894 114.4 41.7 -53.0 -43.4 5.2 -3.1 2.1 47 47 A D H >< S+ 0 0 77 -4,-2.4 3,-2.2 2,-0.2 -2,-0.2 0.981 114.8 49.6 -66.8 -57.6 7.2 -4.7 4.9 48 48 A E H 3< S+ 0 0 80 -4,-3.2 -2,-0.2 1,-0.3 -3,-0.2 0.865 118.5 38.3 -47.2 -49.8 9.0 -1.6 6.1 49 49 A Y T >X S+ 0 0 18 -4,-3.1 4,-2.9 -5,-0.2 3,-2.3 0.201 83.5 151.1 -91.3 14.2 5.8 0.5 6.3 50 50 A Q T <4 S+ 0 0 113 -3,-2.2 4,-0.1 1,-0.3 -3,-0.1 -0.182 71.7 18.2 -50.4 134.2 3.6 -2.4 7.6 51 51 A G T 34 S+ 0 0 81 2,-0.5 -1,-0.3 1,-0.1 3,-0.1 -0.029 128.6 54.2 90.7 -29.3 0.8 -1.0 9.7 52 52 A K T <4 S+ 0 0 125 -3,-2.3 -30,-0.4 1,-0.4 2,-0.3 0.780 119.5 19.3 -99.0 -40.3 1.2 2.5 8.2 53 53 A L < - 0 0 2 -4,-2.9 -2,-0.5 -7,-0.2 -1,-0.4 -0.958 60.0-161.4-133.1 149.3 0.9 1.4 4.5 54 54 A T E - c 0 23A 52 -32,-2.6 -30,-2.8 -2,-0.3 2,-0.3 -0.920 17.6-147.7-124.2 147.2 -0.5 -1.6 2.7 55 55 A V E -ac 4 24A 0 -52,-1.7 -50,-2.5 -2,-0.3 2,-0.3 -0.894 11.9-171.3-121.7 152.3 0.5 -2.4 -0.9 56 56 A A E -ac 5 25A 0 -32,-2.8 -30,-3.0 -2,-0.3 2,-0.4 -0.977 13.9-154.4-139.8 151.0 -1.4 -4.0 -3.8 57 57 A K E - c 0 26A 16 -52,-2.3 2,-0.5 -2,-0.3 -30,-0.2 -0.894 15.8-167.5-128.8 100.5 -0.4 -5.2 -7.3 58 58 A L E - c 0 27A 0 -32,-2.4 -30,-2.8 -2,-0.4 2,-0.8 -0.792 14.7-141.4 -97.9 121.7 -3.4 -5.2 -9.7 59 59 A N E > - c 0 28A 6 -52,-0.6 4,-2.2 -2,-0.5 3,-0.3 -0.724 8.8-164.8 -82.7 108.4 -2.9 -7.0 -13.1 60 60 A I T 4 S+ 0 0 28 -32,-3.0 7,-0.2 -2,-0.8 -31,-0.2 0.752 86.9 63.7 -65.1 -25.1 -4.6 -4.9 -15.8 61 61 A D T 4 S+ 0 0 69 -33,-0.3 -1,-0.2 1,-0.2 -32,-0.1 0.937 113.8 33.3 -64.4 -44.1 -4.5 -7.9 -18.2 62 62 A Q T 4 S+ 0 0 139 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.817 131.4 37.1 -74.9 -35.6 -6.8 -9.8 -15.8 63 63 A N >X + 0 0 14 -4,-2.2 3,-0.9 1,-0.2 4,-0.5 -0.595 62.3 153.7-120.7 68.1 -8.6 -6.6 -14.8 64 64 A P T >4 S+ 0 0 86 0, 0.0 3,-2.0 0, 0.0 -1,-0.2 0.918 70.4 68.7 -61.3 -42.2 -8.9 -4.4 -17.9 65 65 A G T 3> S+ 0 0 38 1,-0.3 4,-0.9 2,-0.2 -5,-0.1 0.765 95.7 53.8 -45.2 -37.6 -12.1 -2.8 -16.4 66 66 A T H <> S+ 0 0 0 -3,-0.9 4,-1.2 1,-0.2 -1,-0.3 0.723 94.7 70.9 -75.6 -22.5 -10.0 -1.1 -13.7 67 67 A A H X<>S+ 0 0 7 -3,-2.0 5,-2.8 -4,-0.5 3,-0.7 0.974 99.2 42.9 -61.6 -59.2 -7.6 0.6 -16.1 68 68 A P H >45S+ 0 0 89 0, 0.0 3,-2.4 0, 0.0 -1,-0.2 0.902 106.4 64.7 -51.1 -46.6 -9.9 3.2 -17.6 69 69 A K H 3<5S+ 0 0 123 -4,-0.9 -2,-0.2 1,-0.3 -3,-0.1 0.841 115.9 27.9 -45.2 -46.4 -11.3 4.1 -14.2 70 70 A Y T <<5S- 0 0 61 -4,-1.2 -1,-0.3 -3,-0.7 3,-0.2 0.018 113.9-111.3-108.1 25.3 -7.9 5.4 -13.0 71 71 A G T < 5 - 0 0 47 -3,-2.4 2,-2.3 1,-0.2 3,-0.2 0.868 44.2-176.3 47.2 46.4 -6.7 6.5 -16.5 72 72 A I < + 0 0 5 -5,-2.8 -1,-0.2 1,-0.2 3,-0.1 -0.494 24.8 147.6 -75.6 77.8 -4.1 3.7 -16.5 73 73 A R + 0 0 196 -2,-2.3 2,-0.3 1,-0.2 -1,-0.2 0.444 69.5 24.3 -90.1 -4.3 -2.6 4.8 -19.9 74 74 A G S S- 0 0 32 -3,-0.2 -1,-0.2 18,-0.0 -47,-0.1 -0.964 83.8-112.2-160.5 146.8 0.9 3.6 -18.7 75 75 A I S S+ 0 0 30 -2,-0.3 18,-0.1 1,-0.1 -47,-0.1 -0.920 84.9 52.5-133.5 154.7 2.3 1.1 -16.2 76 76 A P S S+ 0 0 4 0, 0.0 16,-3.0 0, 0.0 2,-0.4 0.394 76.0 176.1 -67.4 132.1 3.8 0.6 -13.6 77 77 A T E -BD 27 91A 8 -50,-1.9 -50,-2.0 14,-0.2 2,-0.4 -0.865 17.1-159.3-106.7 145.9 1.3 3.1 -12.1 78 78 A L E +BD 26 90A 0 12,-3.1 12,-2.8 -2,-0.4 2,-0.5 -0.920 12.0 179.3-129.7 100.4 1.4 3.8 -8.3 79 79 A L E -BD 25 89A 7 -54,-2.8 -54,-2.9 -2,-0.4 2,-0.8 -0.926 16.8-150.4-106.9 119.9 -1.8 5.2 -6.9 80 80 A L E -BD 24 88A 0 8,-2.9 7,-3.0 -2,-0.5 8,-0.9 -0.823 10.7-167.3 -95.4 107.5 -1.8 5.8 -3.2 81 81 A F E -BD 23 86A 1 -58,-3.1 -58,-2.9 -2,-0.8 2,-0.9 -0.844 4.6-164.1 -97.6 104.0 -5.4 5.4 -1.7 82 82 A K E > S-BD 22 85A 67 3,-2.9 3,-2.4 -2,-0.8 -60,-0.2 -0.799 84.4 -28.9 -87.0 104.4 -5.6 6.8 1.8 83 83 A N T 3 S- 0 0 100 -62,-2.8 -1,-0.3 -2,-0.9 -61,-0.1 0.927 128.1 -46.6 48.1 50.9 -8.9 5.2 3.0 84 84 A G T 3 S+ 0 0 16 -68,-0.5 2,-0.7 -3,-0.4 -1,-0.3 0.135 115.1 120.8 80.7 -20.0 -10.1 5.2 -0.6 85 85 A E E < -D 82 0A 141 -3,-2.4 -3,-2.9 -4,-0.1 2,-0.9 -0.676 67.5-131.7 -80.4 112.4 -9.0 8.8 -1.2 86 86 A V E +D 81 0A 64 -2,-0.7 -5,-0.3 -5,-0.3 3,-0.1 -0.511 31.6 176.6 -62.9 102.6 -6.4 8.9 -4.0 87 87 A A E - 0 0 50 -7,-3.0 2,-0.3 -2,-0.9 -1,-0.2 0.885 62.9 -8.1 -79.0 -42.4 -3.8 11.1 -2.3 88 88 A A E -D 80 0A 22 -8,-0.9 -8,-2.9 -3,-0.1 2,-0.4 -0.985 55.6-151.8-157.2 153.7 -1.2 10.9 -5.1 89 89 A T E -D 79 0A 83 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.977 12.9-173.6-132.7 114.9 -0.7 9.1 -8.5 90 90 A K E -D 78 0A 67 -12,-2.8 -12,-3.1 -2,-0.4 2,-0.4 -0.868 9.2-154.7-110.0 144.0 2.9 8.4 -9.9 91 91 A V E +D 77 0A 89 -2,-0.3 -14,-0.2 -14,-0.2 -16,-0.1 -0.984 57.3 12.4-121.3 127.6 3.4 6.9 -13.4 92 92 A G S S- 0 0 24 -16,-3.0 -14,-0.1 -2,-0.4 -2,-0.0 -0.131 95.6 -52.5 95.3 167.4 6.6 4.9 -14.2 93 93 A A + 0 0 57 -18,-0.1 2,-0.3 -2,-0.1 -2,-0.1 -0.224 52.3 178.8 -71.4 166.4 9.4 3.4 -12.0 94 94 A L - 0 0 26 -2,-0.0 2,-0.1 -56,-0.0 -2,-0.0 -0.947 34.6 -80.9-160.4 165.0 11.4 5.4 -9.4 95 95 A S > - 0 0 58 -2,-0.3 4,-2.8 1,-0.1 5,-0.2 -0.342 37.7-114.6 -72.4 159.2 14.2 4.8 -6.9 96 96 A K H > S+ 0 0 67 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.917 119.9 53.9 -56.9 -42.5 13.5 3.2 -3.5 97 97 A G H > S+ 0 0 47 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.953 109.5 45.4 -56.3 -54.7 14.6 6.6 -2.0 98 98 A Q H > S+ 0 0 117 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.922 114.7 49.2 -55.4 -47.1 12.1 8.5 -4.1 99 99 A L H X S+ 0 0 2 -4,-2.8 4,-3.0 2,-0.2 5,-0.2 0.948 111.6 47.9 -59.2 -50.6 9.4 6.0 -3.3 100 100 A K H X S+ 0 0 74 -4,-3.2 4,-3.0 2,-0.2 -2,-0.2 0.921 114.6 46.8 -55.2 -48.2 10.1 6.1 0.5 101 101 A E H X S+ 0 0 123 -4,-2.8 4,-3.2 2,-0.2 5,-0.2 0.951 112.9 48.9 -58.8 -53.2 10.1 10.0 0.4 102 102 A F H X S+ 0 0 44 -4,-3.1 4,-2.2 1,-0.2 -2,-0.2 0.931 114.4 45.7 -51.6 -53.2 6.9 10.1 -1.6 103 103 A L H X S+ 0 0 0 -4,-3.0 4,-3.2 2,-0.2 5,-0.3 0.947 114.4 47.3 -58.5 -51.9 5.2 7.6 0.7 104 104 A D H X S+ 0 0 88 -4,-3.0 4,-3.1 1,-0.2 -2,-0.2 0.941 113.0 49.4 -54.4 -51.9 6.4 9.5 3.9 105 105 A A H < S+ 0 0 60 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.834 116.2 42.5 -57.0 -38.4 5.4 12.8 2.4 106 106 A N H < S+ 0 0 36 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.906 116.1 46.3 -78.3 -44.0 1.9 11.5 1.6 107 107 A L H < 0 0 33 -4,-3.2 -2,-0.2 1,-0.2 -3,-0.2 0.931 360.0 360.0 -62.6 -47.2 1.3 9.6 4.8 108 108 A A < 0 0 122 -4,-3.1 -1,-0.2 -5,-0.3 -2,-0.1 -0.126 360.0 360.0 45.2 360.0 2.5 12.5 6.9