==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT 15-AUG-06 2I1U . COMPND 2 MOLECULE: THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR G.HALL,P.A.MCEWAN,J.EMSLEY . 108 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6191.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 69 63.9 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 . 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 . 8 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 24.1 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 1 0 0 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 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 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 7 A S 0 0 172 0, 0.0 41,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 108.4 9.0 10.6 -1.2 2 8 A A + 0 0 52 40,-0.1 52,-0.4 2,-0.1 2,-0.2 0.597 360.0 83.0 -94.4 -18.7 8.6 8.6 2.0 3 9 A T S S- 0 0 37 50,-0.1 2,-0.4 52,-0.0 52,-0.2 -0.503 76.5-131.7 -76.9 156.0 6.5 5.8 0.4 4 10 A I E -a 55 0A 68 50,-2.3 52,-2.6 -2,-0.2 2,-0.5 -0.926 10.4-131.7-110.3 139.7 8.3 3.0 -1.5 5 11 A K E -a 56 0A 173 -2,-0.4 2,-0.3 50,-0.2 52,-0.2 -0.791 29.8-171.3 -87.3 128.0 7.2 1.9 -4.9 6 12 A V - 0 0 1 50,-2.6 52,-0.5 -2,-0.5 2,-0.2 -0.836 5.3-168.7-122.9 153.9 6.9 -1.9 -5.1 7 13 A T > - 0 0 52 -2,-0.3 4,-1.6 50,-0.1 3,-0.3 -0.814 43.3 -90.2-130.2 176.2 6.4 -4.2 -8.1 8 14 A D T 4 S+ 0 0 59 -2,-0.2 4,-0.4 1,-0.2 3,-0.3 0.918 127.5 47.2 -54.9 -40.7 5.5 -7.9 -8.8 9 15 A A T 4 S+ 0 0 98 1,-0.2 4,-0.3 2,-0.1 -1,-0.2 0.827 119.8 37.1 -76.1 -28.1 9.2 -8.7 -8.8 10 16 A S T > S+ 0 0 28 -3,-0.3 4,-2.6 1,-0.1 5,-0.3 0.519 89.1 94.2 -98.8 -8.1 10.0 -6.8 -5.5 11 17 A F H X>S+ 0 0 9 -4,-1.6 4,-2.2 -3,-0.3 5,-1.4 0.907 84.1 50.0 -59.6 -45.7 6.9 -7.6 -3.4 12 18 A A H 4>S+ 0 0 52 -4,-0.4 5,-1.3 3,-0.2 -1,-0.2 0.919 117.8 39.0 -61.7 -41.2 8.2 -10.6 -1.6 13 19 A T H 45S+ 0 0 103 -4,-0.3 -2,-0.2 3,-0.2 -1,-0.2 0.915 123.6 37.9 -74.1 -42.6 11.4 -8.8 -0.5 14 20 A D H <5S+ 0 0 55 -4,-2.6 -2,-0.2 3,-0.1 -3,-0.2 0.773 135.0 12.6 -83.3 -29.5 10.0 -5.4 0.3 15 21 A V T ><5S+ 0 0 2 -4,-2.2 3,-0.8 -5,-0.3 68,-0.3 0.792 126.9 45.1-112.9 -59.4 6.6 -6.3 1.8 16 22 A L T 3 - 0 0 1 -2,-0.2 3,-1.2 30,-0.2 6,-0.1 -0.985 26.2-120.5-145.3 154.0 -3.8 3.2 -10.5 29 35 A T T 3 S+ 0 0 85 -2,-0.3 -1,-0.0 1,-0.3 29,-0.0 0.734 110.5 47.9 -69.3 -27.0 -2.8 6.4 -12.1 30 36 A W T 3 S+ 0 0 168 4,-0.0 2,-0.5 -3,-0.0 -1,-0.3 0.481 85.4 117.1 -89.5 -3.2 -6.2 7.3 -13.6 31 37 A a <> - 0 0 4 -3,-1.2 4,-1.2 1,-0.1 -3,-0.1 -0.558 49.5-161.2 -87.5 121.8 -8.1 6.6 -10.4 32 38 A G H >> S+ 0 0 42 -2,-0.5 4,-1.2 1,-0.2 3,-0.9 0.959 91.1 44.4 -61.7 -61.9 -10.0 9.5 -8.8 33 39 A P H 3> S+ 0 0 55 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.844 106.1 62.0 -59.7 -23.4 -10.4 8.1 -5.3 34 40 A a H 3> S+ 0 0 3 1,-0.2 4,-1.2 2,-0.2 3,-0.4 0.892 102.0 52.8 -68.5 -30.2 -6.8 6.9 -5.2 35 41 A K H << S+ 0 0 117 -4,-1.2 -1,-0.2 -3,-0.9 -3,-0.1 0.835 102.2 58.9 -73.5 -32.6 -5.8 10.6 -5.6 36 42 A M H < S+ 0 0 136 -4,-1.2 4,-0.3 1,-0.2 -1,-0.2 0.817 112.8 38.6 -63.4 -35.0 -7.9 11.5 -2.6 37 43 A V H X S+ 0 0 1 -4,-1.1 4,-2.0 -3,-0.4 3,-0.3 0.632 94.5 85.1 -91.5 -20.9 -5.9 9.0 -0.4 38 44 A A H X S+ 0 0 35 -4,-1.2 4,-1.9 1,-0.2 -2,-0.1 0.908 90.2 45.4 -53.7 -44.9 -2.4 9.7 -1.8 39 45 A P H > S+ 0 0 56 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.788 110.7 56.0 -73.4 -27.7 -1.4 12.7 0.3 40 46 A V H > S+ 0 0 23 -3,-0.3 4,-2.4 -4,-0.3 -2,-0.2 0.912 107.7 47.0 -62.1 -46.7 -2.7 11.0 3.4 41 47 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.895 109.2 55.9 -65.9 -36.6 -0.4 8.0 2.8 42 48 A E H X S+ 0 0 111 -4,-1.9 4,-1.6 -5,-0.2 5,-0.2 0.927 109.9 45.4 -57.4 -47.7 2.5 10.4 2.2 43 49 A E H X S+ 0 0 81 -4,-1.8 4,-2.7 2,-0.2 5,-0.3 0.921 113.0 48.8 -62.9 -45.8 1.9 12.0 5.6 44 50 A I H X S+ 0 0 1 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.937 107.7 56.1 -61.3 -45.8 1.6 8.7 7.4 45 51 A A H < S+ 0 0 5 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.863 117.1 35.4 -55.5 -39.7 4.8 7.4 5.7 46 52 A T H >< S+ 0 0 95 -4,-1.6 3,-1.0 -5,-0.2 -2,-0.2 0.921 120.5 45.5 -77.9 -47.7 6.8 10.5 7.1 47 53 A E H 3< S+ 0 0 105 -4,-2.7 3,-0.2 1,-0.2 -2,-0.2 0.852 123.6 34.0 -68.3 -34.9 5.1 10.8 10.5 48 54 A R T >X S+ 0 0 92 -4,-2.6 4,-1.8 -5,-0.3 3,-1.7 0.098 76.8 128.7-112.2 24.7 5.1 7.1 11.3 49 55 A A T <4 + 0 0 46 -3,-1.0 -1,-0.1 1,-0.3 -2,-0.1 0.745 68.6 53.3 -56.0 -35.3 8.3 6.1 9.7 50 56 A T T 34 S+ 0 0 121 -3,-0.2 -1,-0.3 1,-0.2 3,-0.1 0.706 121.7 31.9 -74.9 -15.1 9.9 4.3 12.8 51 57 A D T <4 S+ 0 0 86 -3,-1.7 2,-0.3 1,-0.3 -2,-0.2 0.657 121.3 30.7-110.9 -25.9 6.9 2.1 13.1 52 58 A L < - 0 0 20 -4,-1.8 2,-0.4 -7,-0.1 -1,-0.3 -1.000 54.5-147.8-149.1 136.3 5.4 1.6 9.6 53 59 A T E - b 0 22A 35 -32,-2.3 -30,-2.8 -2,-0.3 2,-0.5 -0.849 17.1-151.7 -98.9 140.9 6.5 1.3 6.0 54 60 A V E - b 0 23A 2 -52,-0.4 -50,-2.3 -2,-0.4 2,-0.3 -0.985 15.1-172.8-118.2 121.9 4.1 2.5 3.3 55 61 A A E -ab 4 24A 0 -32,-2.7 -30,-3.0 -2,-0.5 2,-0.4 -0.879 13.3-148.0-117.4 145.2 4.3 0.9 -0.1 56 62 A K E -ab 5 25A 28 -52,-2.6 -50,-2.6 -2,-0.3 2,-0.5 -0.965 10.2-171.8-116.9 128.0 2.5 1.7 -3.4 57 63 A L E - b 0 26A 0 -32,-2.9 -30,-2.0 -2,-0.4 2,-0.6 -0.957 15.9-146.8-121.6 106.6 1.6 -1.0 -5.9 58 64 A D E > - b 0 27A 20 -2,-0.5 4,-1.1 -52,-0.5 3,-0.2 -0.675 10.5-156.0 -72.4 113.7 0.3 0.2 -9.3 59 65 A V T 4 S+ 0 0 17 -32,-2.4 7,-0.2 -2,-0.6 -1,-0.2 0.756 86.2 57.8 -69.3 -21.3 -2.2 -2.5 -10.2 60 66 A D T 4 S+ 0 0 88 -33,-0.4 -1,-0.2 1,-0.2 -32,-0.1 0.854 114.7 35.5 -83.2 -31.4 -2.0 -1.9 -13.9 61 67 A T T 4 S+ 0 0 94 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.604 128.1 39.2 -93.3 -9.6 1.7 -2.5 -14.2 62 68 A N X + 0 0 11 -4,-1.1 4,-1.4 1,-0.1 3,-0.3 -0.475 66.7 152.0-132.5 56.0 1.6 -5.2 -11.5 63 69 A P H > + 0 0 54 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.744 67.7 63.1 -69.4 -22.5 -1.6 -7.1 -12.2 64 70 A E H > S+ 0 0 85 2,-0.2 4,-2.5 1,-0.2 5,-0.1 0.930 103.9 45.5 -68.4 -45.5 -0.2 -10.4 -10.7 65 71 A T H > S+ 0 0 6 -3,-0.3 4,-1.0 2,-0.2 -1,-0.2 0.899 112.3 52.7 -63.1 -38.7 0.2 -9.0 -7.2 66 72 A A H ><>S+ 0 0 9 -4,-1.4 5,-2.6 1,-0.2 3,-0.5 0.905 112.3 45.2 -59.8 -43.1 -3.3 -7.5 -7.5 67 73 A R H ><5S+ 0 0 156 -4,-1.9 3,-1.5 1,-0.2 -2,-0.2 0.898 106.9 60.1 -67.2 -37.2 -4.6 -11.0 -8.5 68 74 A N H 3<5S+ 0 0 78 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.693 114.5 34.6 -66.1 -23.1 -2.6 -12.6 -5.6 69 75 A F T <<5S- 0 0 35 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.165 112.1-116.3-119.3 17.1 -4.6 -10.5 -3.1 70 76 A Q T < 5 + 0 0 127 -3,-1.5 2,-0.8 1,-0.2 -3,-0.2 0.891 45.4 178.1 54.5 49.1 -7.9 -10.5 -4.9 71 77 A V < + 0 0 23 -5,-2.6 -1,-0.2 1,-0.2 3,-0.1 -0.774 12.7 161.1 -90.2 115.8 -8.0 -6.7 -5.5 72 78 A V + 0 0 143 -2,-0.8 2,-0.3 1,-0.2 -1,-0.2 0.711 62.7 21.6-106.0 -31.7 -11.1 -5.9 -7.5 73 79 A S S S- 0 0 71 2,-0.0 -1,-0.2 -47,-0.0 18,-0.1 -0.949 85.1 -86.2-137.9 161.6 -11.5 -2.2 -6.9 74 80 A I S S+ 0 0 31 -2,-0.3 -40,-0.2 1,-0.1 2,-0.2 -0.963 90.3 38.8-136.7 156.8 -9.3 0.6 -5.8 75 81 A P S S+ 0 0 3 0, 0.0 16,-2.3 0, 0.0 2,-0.4 0.384 70.8 162.1 -65.7 140.3 -8.2 2.1 -3.6 76 82 A T E -CD 26 90A 2 -50,-1.3 -50,-2.5 14,-0.2 2,-0.4 -0.993 18.6-164.0-121.5 134.8 -7.6 -1.0 -1.5 77 83 A L E -CD 25 89A 1 12,-2.7 12,-2.6 -2,-0.4 2,-0.4 -0.952 4.8-172.3-116.2 129.9 -5.1 -0.8 1.4 78 84 A I E -CD 24 88A 3 -54,-2.2 -54,-3.1 -2,-0.4 2,-0.5 -0.988 13.0-147.1-123.3 129.0 -3.8 -4.0 2.9 79 85 A L E -CD 23 87A 17 8,-2.4 7,-3.2 -2,-0.4 8,-1.0 -0.808 16.2-158.7 -93.3 125.1 -1.6 -4.0 6.1 80 86 A F E -CD 22 85A 2 -58,-3.0 -58,-2.0 -2,-0.5 2,-0.4 -0.898 12.5-178.9-107.3 139.4 1.0 -6.7 6.3 81 87 A K E > S- D 0 84A 69 3,-2.4 3,-2.0 -2,-0.4 -62,-0.1 -0.990 72.2 -20.1-137.6 127.3 2.7 -8.1 9.4 82 88 A D T 3 S- 0 0 129 -64,-0.4 -66,-0.1 -2,-0.4 -63,-0.1 0.868 130.7 -43.9 36.5 44.9 5.3 -10.7 9.3 83 89 A G T 3 S+ 0 0 31 -68,-0.3 -1,-0.3 -65,-0.2 -67,-0.1 0.371 118.8 92.3 97.8 -8.2 4.3 -11.9 5.9 84 90 A Q E < S-D 81 0A 82 -3,-2.0 -3,-2.4 -68,-0.0 2,-0.3 -0.897 76.0-112.1-122.9 153.7 0.6 -11.9 6.1 85 91 A P E +D 80 0A 67 0, 0.0 -5,-0.3 0, 0.0 3,-0.1 -0.535 33.8 172.9 -73.3 125.1 -2.2 -9.6 5.5 86 92 A V E + 0 0 52 -7,-3.2 2,-0.3 1,-0.4 -6,-0.2 0.616 63.7 20.2-113.4 -11.0 -3.8 -8.6 8.8 87 93 A K E -D 79 0A 58 -8,-1.0 -8,-2.4 2,-0.0 2,-0.4 -0.976 57.2-161.9-158.1 135.1 -6.3 -5.9 7.7 88 94 A R E -D 78 0A 100 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.992 9.1-172.6-118.7 130.8 -7.9 -4.8 4.4 89 95 A I E -D 77 0A 2 -12,-2.6 -12,-2.7 -2,-0.4 2,-0.4 -0.980 5.2-162.1-123.4 129.9 -9.5 -1.4 3.9 90 96 A V E +D 76 0A 81 -2,-0.4 -14,-0.2 -14,-0.2 -16,-0.1 -0.953 53.7 27.4-114.8 127.6 -11.5 -0.5 0.8 91 97 A G S S- 0 0 29 -16,-2.3 2,-0.1 -2,-0.4 -14,-0.1 -0.049 92.6 -64.3 108.8 154.9 -12.2 3.1 -0.1 92 98 A A - 0 0 32 -18,-0.1 2,-0.3 -2,-0.1 -58,-0.1 -0.434 56.0-177.8 -73.4 144.7 -10.5 6.5 0.4 93 99 A K - 0 0 71 -2,-0.1 -53,-0.1 -4,-0.1 2,-0.1 -0.964 27.6-109.4-141.8 149.7 -10.2 7.6 4.1 94 100 A G > - 0 0 42 -2,-0.3 4,-2.6 1,-0.1 5,-0.2 -0.402 42.5-102.0 -69.9 162.1 -8.9 10.6 6.0 95 101 A K H > S+ 0 0 57 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.900 118.8 42.8 -53.9 -54.2 -5.7 10.1 8.1 96 102 A A H > S+ 0 0 83 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.934 116.4 48.9 -62.0 -45.8 -7.3 9.8 11.6 97 103 A A H > S+ 0 0 57 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.907 112.1 50.0 -61.4 -39.5 -10.1 7.6 10.3 98 104 A L H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.925 109.1 48.4 -69.5 -50.9 -7.5 5.3 8.5 99 105 A L H < S+ 0 0 57 -4,-2.4 4,-0.4 2,-0.2 -1,-0.2 0.884 113.5 48.7 -58.1 -42.5 -5.2 4.9 11.4 100 106 A R H >< S+ 0 0 168 -4,-2.0 3,-1.4 -5,-0.2 -2,-0.2 0.940 111.0 50.6 -61.2 -42.5 -8.2 4.0 13.7 101 107 A E H 3< S+ 0 0 74 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.780 101.9 61.6 -71.1 -27.8 -9.5 1.5 11.1 102 108 A L T 3< S+ 0 0 23 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.674 91.6 92.0 -66.2 -18.5 -6.1 -0.2 10.8 103 109 A S < - 0 0 48 -3,-1.4 -3,-0.0 -4,-0.4 -4,-0.0 -0.468 67.1-148.4 -82.1 149.8 -6.3 -1.2 14.5 104 110 A D S S+ 0 0 128 -2,-0.1 2,-0.3 2,-0.0 -1,-0.1 0.435 82.4 66.5 -84.5 -4.9 -7.7 -4.4 16.0 105 111 A V - 0 0 110 -5,-0.1 -2,-0.1 0, 0.0 0, 0.0 -0.769 69.4-145.2-114.9 163.7 -8.9 -2.5 19.1 106 112 A V - 0 0 125 -2,-0.3 2,-0.1 2,-0.0 -2,-0.0 -0.892 25.1-104.2-124.4 157.8 -11.5 0.2 19.7 107 113 A P 0 0 79 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.525 360.0 360.0 -81.0 148.0 -11.6 3.2 22.1 108 114 A N 0 0 213 -2,-0.1 -2,-0.0 0, 0.0 0, 0.0 0.268 360.0 360.0-104.5 360.0 -13.8 3.0 25.2