==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ELECTRON TRANSPORT/OXIDOREDUCTASE 12-APR-99 1QFN . COMPND 2 MOLECULE: PROTEIN (GLUTAREDOXIN 1); . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.J.BERARDI,J.H.BUSHWELLER . 110 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7369.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 57 51.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 6.4 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 . 6 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 27.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.8 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 0 0 0 0 1 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 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 M 0 0 92 0, 0.0 31,-2.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 124.4 14.2 -15.0 -1.1 2 2 A Q E -a 32 0A 76 29,-0.2 63,-2.4 2,-0.0 64,-0.6 -0.979 360.0-173.8-118.3 120.9 15.6 -11.4 -0.8 3 3 A T E -aB 33 64A 1 29,-2.6 31,-2.9 -2,-0.4 2,-0.4 -0.956 8.0-164.8-120.7 115.2 13.2 -8.5 0.3 4 4 A V E -aB 34 63A 12 59,-2.3 59,-2.6 -2,-0.5 2,-0.4 -0.853 2.2-157.4-111.5 132.2 14.7 -4.9 0.2 5 5 A I E -aB 35 62A 0 29,-2.8 31,-2.9 -2,-0.4 2,-0.8 -0.949 6.1-149.0-120.5 126.3 13.2 -1.8 1.9 6 6 A F E S-a 36 0A 39 55,-2.5 31,-0.2 -2,-0.4 55,-0.1 -0.801 73.6 -4.5-104.7 97.0 13.8 1.9 0.9 7 7 A G + 0 0 6 29,-2.5 -1,-0.2 -2,-0.8 4,-0.2 0.960 57.2 157.4 88.0 68.4 13.6 4.4 3.9 8 8 A R S > S+ 0 0 80 -3,-0.3 2,-1.9 1,-0.2 3,-1.4 0.957 70.4 69.6 -67.6 -60.1 12.5 2.9 7.3 9 9 A S T 3 S+ 0 0 78 1,-0.2 -1,-0.2 5,-0.1 31,-0.2 -0.435 96.8 50.3 -65.5 72.6 14.2 5.8 9.3 10 10 A G T 3 S+ 0 0 41 -2,-1.9 -1,-0.2 1,-0.1 100,-0.2 0.301 108.2 21.1 179.8 -23.9 11.7 8.6 8.3 11 11 A a <> - 0 0 23 -3,-1.4 4,-2.0 -4,-0.2 3,-0.3 -0.928 61.5-125.2-164.7 145.0 8.0 7.5 8.8 12 12 A P H > S+ 0 0 100 0, 0.0 4,-2.6 0, 0.0 5,-0.1 0.807 108.9 52.3 -64.4 -36.8 5.9 4.9 10.8 13 13 A Y H > S+ 0 0 107 2,-0.2 4,-2.3 1,-0.2 59,-0.2 0.899 109.6 49.6 -68.1 -38.5 4.0 3.3 7.8 14 14 A S H > S+ 0 0 1 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.911 111.8 49.8 -62.3 -42.9 7.4 2.7 6.0 15 15 A V H X S+ 0 0 48 -4,-2.0 4,-3.2 -7,-0.4 -2,-0.2 0.961 108.7 51.7 -57.3 -51.6 8.7 1.1 9.4 16 16 A R H X S+ 0 0 57 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.895 110.4 49.3 -54.4 -41.9 5.5 -1.1 9.5 17 17 A A H X S+ 0 0 0 -4,-2.3 4,-1.2 2,-0.2 -1,-0.2 0.900 114.5 44.5 -61.0 -46.6 6.3 -2.2 5.9 18 18 A K H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 3,-0.3 0.930 111.9 53.0 -58.1 -54.6 10.0 -3.0 6.9 19 19 A D H X S+ 0 0 63 -4,-3.2 4,-3.1 1,-0.2 -2,-0.2 0.865 103.0 57.9 -51.9 -43.2 8.8 -4.8 10.1 20 20 A L H X S+ 0 0 12 -4,-2.2 4,-1.8 -5,-0.2 -1,-0.2 0.905 109.7 44.1 -54.3 -48.9 6.4 -7.0 8.1 21 21 A A H X S+ 0 0 0 -4,-1.2 4,-2.6 -3,-0.3 -2,-0.2 0.914 115.2 48.0 -61.4 -46.1 9.4 -8.3 6.0 22 22 A E H X S+ 0 0 67 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.909 110.5 52.7 -58.0 -45.3 11.5 -8.7 9.3 23 23 A K H X S+ 0 0 96 -4,-3.1 4,-1.7 2,-0.2 -2,-0.2 0.861 111.7 45.3 -55.8 -45.0 8.5 -10.6 10.9 24 24 A L H X S+ 0 0 0 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.901 110.3 54.5 -65.9 -43.7 8.4 -13.0 7.9 25 25 A S H < S+ 0 0 37 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.825 110.1 47.3 -57.4 -35.8 12.3 -13.3 8.2 26 26 A N H < S+ 0 0 141 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.893 110.9 52.1 -66.3 -47.8 11.7 -14.4 11.9 27 27 A E H < S+ 0 0 84 -4,-1.7 -2,-0.2 -5,-0.1 2,-0.2 0.728 118.5 23.5 -63.4 -30.2 8.9 -16.9 10.8 28 28 A R < - 0 0 76 -4,-1.5 0, 0.0 3,-0.2 0, 0.0 -0.608 56.8-136.3-133.8-175.1 11.1 -18.7 8.1 29 29 A D S S+ 0 0 158 -2,-0.2 -1,-0.1 3,-0.0 -4,-0.1 0.563 99.0 59.4-122.0 -27.5 14.6 -19.7 6.8 30 30 A D S S+ 0 0 71 1,-0.1 2,-0.7 2,-0.0 -5,-0.1 0.737 91.1 83.3 -68.8 -32.3 14.1 -19.0 3.0 31 31 A F - 0 0 5 -7,-0.2 2,-0.4 -6,-0.1 -3,-0.2 -0.751 55.5-177.8 -98.0 102.9 13.3 -15.3 3.5 32 32 A Q E -a 2 0A 129 -31,-2.9 -29,-2.6 -2,-0.7 2,-0.3 -0.802 12.2-153.9 -99.3 132.3 16.2 -12.7 3.9 33 33 A Y E -a 3 0A 68 -2,-0.4 2,-0.4 -31,-0.2 -29,-0.2 -0.905 7.4-166.7-115.3 136.4 15.3 -9.0 4.6 34 34 A Q E -a 4 0A 87 -31,-2.9 -29,-2.8 -2,-0.3 2,-0.5 -0.988 6.7-155.9-129.9 133.5 17.4 -5.8 3.7 35 35 A Y E +a 5 0A 59 -2,-0.4 2,-0.4 -31,-0.2 -29,-0.2 -0.922 14.1 174.8-111.1 123.6 17.0 -2.1 4.9 36 36 A V E -a 6 0A 35 -31,-2.9 -29,-2.5 -2,-0.5 -28,-0.1 -0.995 25.1-132.1-124.1 118.6 18.4 0.8 2.8 37 37 A D + 0 0 49 -2,-0.4 6,-0.1 -31,-0.2 -27,-0.0 -0.407 24.9 173.8 -64.0 150.4 17.8 4.5 3.8 38 38 A I S >>S+ 0 0 10 -29,-0.1 5,-2.1 -2,-0.1 4,-1.0 0.633 79.9 49.9-122.2 -45.1 16.6 7.1 1.2 39 39 A R T 45S+ 0 0 125 2,-0.2 3,-0.2 3,-0.2 -29,-0.1 0.888 122.7 35.2 -63.1 -41.7 16.0 10.3 3.4 40 40 A A T 45S+ 0 0 80 -31,-0.2 -1,-0.2 1,-0.2 -2,-0.0 0.979 117.9 52.2 -68.2 -55.6 19.5 9.9 5.0 41 41 A E T 45S- 0 0 124 1,-0.1 -2,-0.2 2,-0.0 -1,-0.2 0.462 115.3-110.5 -63.4 -11.4 21.2 8.6 1.8 42 42 A G T <5S+ 0 0 57 -4,-1.0 2,-0.2 1,-0.3 -3,-0.2 0.596 75.7 130.2 83.1 16.7 19.9 11.5 -0.4 43 43 A I < - 0 0 28 -5,-2.1 68,-0.4 -6,-0.1 -1,-0.3 -0.587 32.9-175.8-100.0 159.2 17.5 9.3 -2.4 44 44 A T >> - 0 0 28 -2,-0.2 4,-2.3 66,-0.1 3,-0.8 -0.903 45.6 -89.5-148.8 169.0 13.8 9.9 -3.2 45 45 A K H 3> S+ 0 0 30 -2,-0.3 4,-2.0 1,-0.2 11,-0.4 0.761 123.3 61.7 -57.3 -25.2 10.4 8.6 -4.7 46 46 A E H 3> S+ 0 0 73 2,-0.2 4,-0.7 3,-0.1 -1,-0.2 0.855 110.0 39.5 -68.2 -38.0 11.6 10.4 -8.0 47 47 A D H <> S+ 0 0 50 -3,-0.8 4,-2.0 2,-0.2 3,-0.4 0.943 116.0 51.2 -70.3 -55.1 14.8 8.0 -8.0 48 48 A L H X S+ 0 0 4 -4,-2.3 4,-2.6 1,-0.2 6,-0.2 0.865 105.9 54.0 -54.2 -47.3 12.8 4.8 -6.8 49 49 A Q H X>S+ 0 0 44 -4,-2.0 4,-0.9 2,-0.2 5,-0.7 0.861 109.4 48.8 -59.3 -38.9 10.0 5.2 -9.5 50 50 A Q H ><5S+ 0 0 157 -4,-0.7 3,-1.1 -3,-0.4 -2,-0.2 0.982 113.8 45.0 -62.7 -58.1 12.7 5.2 -12.4 51 51 A K H 3<5S+ 0 0 136 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.875 116.0 47.8 -50.3 -47.7 14.6 2.1 -11.0 52 52 A A H 3<5S- 0 0 28 -4,-2.6 -1,-0.3 -5,-0.2 16,-0.2 0.666 105.7-130.5 -66.0 -23.8 11.2 0.3 -10.4 53 53 A G T <<5S+ 0 0 71 -3,-1.1 -3,-0.2 -4,-0.9 -4,-0.1 0.323 78.7 91.2 81.6 -1.6 9.9 1.2 -14.0 54 54 A K S S-BC 3 67A 12 3,-2.6 3,-2.3 -2,-0.3 -61,-0.2 -0.979 78.4 -7.9-121.6 135.4 11.0 -8.7 -3.4 65 65 A D T 3 S- 0 0 84 -63,-2.4 -62,-0.1 -2,-0.4 -1,-0.1 0.848 132.9 -53.7 35.8 53.2 13.6 -10.9 -5.2 66 66 A Q T 3 S+ 0 0 125 -64,-0.6 2,-0.3 1,-0.2 -1,-0.3 0.297 119.7 108.3 69.1 4.2 15.1 -7.8 -6.9 67 67 A Q E < S-C 64 0A 126 -3,-2.3 -3,-2.6 1,-0.0 -1,-0.2 -0.823 79.3-101.4-103.3 140.4 11.5 -6.6 -8.3 68 68 A H E +C 63 0A 41 -2,-0.3 -5,-0.3 -5,-0.3 2,-0.3 -0.432 42.3 169.8 -60.8 127.9 9.4 -3.6 -7.0 69 69 A I - 0 0 30 -7,-2.3 -7,-0.2 -2,-0.2 6,-0.1 -0.862 38.9-126.9-140.3 98.0 6.5 -4.9 -4.7 70 70 A G - 0 0 9 -2,-0.3 -8,-2.0 -9,-0.1 2,-0.3 0.567 39.9-134.1 -12.6 -64.2 4.9 -1.8 -3.0 71 71 A G S > S+ 0 0 0 -10,-0.2 4,-3.0 -11,-0.1 5,-0.5 -0.988 73.7 23.1 134.8-135.4 5.3 -3.0 0.7 72 72 A Y H > S+ 0 0 4 -2,-0.3 4,-1.6 1,-0.2 5,-0.2 0.692 132.4 39.9 -33.3 -47.9 2.7 -3.0 3.6 73 73 A T H > S+ 0 0 42 31,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.972 126.8 32.0 -62.4 -61.9 -0.2 -2.9 1.0 74 74 A D H > S+ 0 0 80 -3,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.920 120.6 52.4 -64.0 -51.3 1.2 -5.3 -1.6 75 75 A F H X S+ 0 0 2 -4,-3.0 4,-3.1 2,-0.2 5,-0.2 0.870 108.9 49.0 -54.0 -48.4 3.1 -7.5 1.0 76 76 A A H X S+ 0 0 11 -4,-1.6 4,-2.9 -5,-0.5 -2,-0.2 0.966 115.2 44.6 -58.3 -52.1 -0.1 -8.0 3.2 77 77 A A H X S+ 0 0 47 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.872 116.7 47.1 -56.8 -41.4 -2.1 -9.0 -0.0 78 78 A W H < S+ 0 0 77 -4,-2.8 4,-0.3 2,-0.2 -2,-0.2 0.924 113.4 46.5 -63.7 -53.5 0.8 -11.3 -1.1 79 79 A V H >X S+ 0 0 18 -4,-3.1 4,-2.9 1,-0.2 3,-1.4 0.933 112.7 51.7 -54.0 -49.5 1.2 -12.9 2.4 80 80 A K H 3X S+ 0 0 74 -4,-2.9 4,-1.7 1,-0.3 5,-0.4 0.879 102.7 58.2 -54.0 -46.1 -2.6 -13.3 2.4 81 81 A E H 3< S+ 0 0 147 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.532 119.1 33.0 -60.9 -13.8 -2.4 -15.1 -1.1 82 82 A N H <4 S+ 0 0 90 -3,-1.4 -2,-0.2 -4,-0.3 -3,-0.1 0.764 129.4 28.7-101.0 -59.5 -0.0 -17.6 0.7 83 83 A L H < S+ 0 0 98 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.1 0.708 132.3 32.2 -81.6 -29.8 -1.2 -18.0 4.4 84 84 A D < 0 0 117 -4,-1.7 -1,-0.2 -5,-0.4 -3,-0.2 0.326 360.0 360.0-108.8 -1.9 -5.0 -17.3 4.0 85 85 A A 0 0 123 -5,-0.4 -4,-0.1 -6,-0.2 -5,-0.0 -0.637 360.0 360.0 -73.7 360.0 -5.2 -18.8 0.4 86 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 87 126 B G 0 0 106 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -98.5 -8.6 32.3 21.5 88 127 B A + 0 0 103 2,-0.0 2,-0.2 0, 0.0 0, 0.0 -0.921 360.0 146.2-137.1 107.7 -6.3 29.7 23.1 89 128 B E - 0 0 161 -2,-0.3 2,-0.3 2,-0.0 0, 0.0 -0.825 39.4-132.3-137.3 170.1 -7.1 26.1 21.7 90 129 B D - 0 0 129 -2,-0.2 2,-0.6 2,-0.0 -2,-0.0 -0.995 20.4-131.0-132.3 140.6 -5.7 22.7 20.7 91 130 B A - 0 0 86 -2,-0.3 2,-0.3 2,-0.0 -2,-0.0 -0.808 30.0-179.0 -98.4 115.9 -6.3 20.7 17.5 92 131 B Q - 0 0 153 -2,-0.6 2,-0.5 0, 0.0 -2,-0.0 -0.942 20.0-142.0-126.3 140.4 -7.3 16.9 17.9 93 132 B D - 0 0 151 -2,-0.3 2,-0.1 2,-0.0 -2,-0.0 -0.874 15.0-142.9-105.3 112.0 -8.1 14.0 15.5 94 133 B D - 0 0 152 -2,-0.5 2,-0.5 1,-0.0 0, 0.0 -0.426 10.5-144.7 -64.9 146.2 -10.9 11.4 16.4 95 134 B L + 0 0 145 1,-0.1 -1,-0.0 -2,-0.1 -2,-0.0 -0.851 27.3 165.4-122.0 98.1 -10.3 7.7 15.4 96 135 B V + 0 0 140 -2,-0.5 -1,-0.1 2,-0.1 2,-0.1 0.869 63.4 66.2 -75.8 -37.6 -13.4 5.7 14.2 97 136 B P S S- 0 0 95 0, 0.0 2,-0.2 0, 0.0 0, 0.0 -0.304 83.0-116.2 -78.6 166.9 -11.4 2.7 12.7 98 137 B S - 0 0 90 -2,-0.1 -2,-0.1 1,-0.0 0, 0.0 -0.495 29.0-104.2 -92.1 169.6 -9.2 0.1 14.6 99 138 B I + 0 0 126 -2,-0.2 -1,-0.0 2,-0.1 0, 0.0 0.483 59.0 164.0 -78.4 -2.9 -5.4 -0.5 14.2 100 139 B Q - 0 0 156 1,-0.1 2,-1.0 2,-0.1 3,-0.2 0.277 37.0-132.1 -14.5 118.8 -6.0 -3.7 12.1 101 140 B D + 0 0 77 1,-0.2 -1,-0.1 2,-0.1 -2,-0.1 -0.692 64.8 108.3 -97.5 97.3 -2.8 -4.8 10.3 102 141 B D S S- 0 0 88 -2,-1.0 -1,-0.2 -22,-0.0 -22,-0.1 0.422 83.8 -45.4-156.3 4.9 -3.7 -5.6 6.6 103 142 B G + 0 0 20 -3,-0.2 2,-0.2 -27,-0.1 -30,-0.1 0.721 41.3 179.1 137.1 22.5 -2.5 -3.0 3.9 104 143 B S - 0 0 44 1,-0.1 -31,-0.3 -32,-0.1 -1,-0.1 -0.292 21.7-157.7 -47.9 111.1 -2.7 0.9 4.0 105 144 B E + 0 0 124 -2,-0.2 2,-0.2 -33,-0.1 -47,-0.2 0.446 58.2 48.3 -76.0 -9.4 -1.0 1.8 0.6 106 145 B S + 0 0 44 1,-0.1 -33,-0.0 -48,-0.1 -93,-0.0 -0.593 30.1 147.6-128.1-178.2 0.1 5.5 1.3 107 146 B G - 0 0 43 -2,-0.2 -94,-0.1 -94,-0.1 -93,-0.1 0.371 52.0-123.4 160.7 0.1 2.0 7.9 3.7 108 147 B A + 0 0 84 -49,-0.2 2,-0.1 1,-0.2 -50,-0.1 0.503 52.7 162.8 54.8 18.6 3.8 10.7 1.6 109 148 B a + 0 0 23 2,-0.0 2,-0.2 -102,-0.0 -1,-0.2 -0.309 5.7 117.7 -73.5 146.8 7.3 9.9 3.1 110 149 B K 0 0 62 -100,-0.2 -66,-0.1 -66,-0.1 -71,-0.1 -0.953 360.0 360.0 177.1 179.1 10.7 11.0 1.5 111 150 B I 0 0 104 -68,-0.4 -67,-0.1 -2,-0.2 -2,-0.0 0.783 360.0 360.0 -43.2 360.0 14.0 13.0 1.8