==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 10-JUL-09 2KLX . COMPND 2 MOLECULE: GLUTAREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BARTONELLA HENSELAE; . AUTHOR T.C.LEEPER,G.VARANI,S.ZHENG,SEATTLE STRUCTURAL GENOMICS CENT . 89 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6206.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 68 76.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 5.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 9.0 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 1.1 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 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 36.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 5.6 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 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 0 1 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 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 -3 A G 0 0 120 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-179.5 2.1 0.0 -1.2 2 -2 A P - 0 0 129 0, 0.0 2,-0.0 0, 0.0 0, 0.0 -0.127 360.0-102.0 -69.7 170.0 5.8 -0.4 -2.1 3 -1 A G - 0 0 70 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.177 25.5-150.0 -85.9-177.3 8.6 1.7 -0.6 4 0 A S + 0 0 101 -2,-0.0 2,-0.4 2,-0.0 85,-0.0 -0.851 15.1 173.5-160.7 119.4 10.5 4.6 -2.1 5 1 A M - 0 0 131 -2,-0.3 82,-0.1 84,-0.1 2,-0.1 -0.994 16.0-148.9-132.7 133.9 14.1 5.7 -1.5 6 2 A K - 0 0 90 80,-0.7 2,-0.3 -2,-0.4 81,-0.1 -0.300 13.0-131.2 -90.5 178.0 16.0 8.5 -3.3 7 3 A E - 0 0 124 -2,-0.1 55,-2.3 82,-0.1 2,-0.4 -0.980 7.5-135.3-134.9 146.7 19.8 8.7 -4.0 8 4 A I E -aB 33 61A 2 24,-0.9 26,-2.4 80,-0.4 2,-0.4 -0.837 17.7-170.7-104.0 137.7 22.4 11.4 -3.5 9 5 A I E -aB 34 60A 31 51,-2.0 51,-2.3 -2,-0.4 2,-0.5 -0.988 6.8-158.4-131.5 126.3 25.0 12.4 -6.2 10 6 A L E -aB 35 59A 18 24,-2.4 26,-3.2 -2,-0.4 2,-0.7 -0.896 4.8-156.6-106.8 126.3 27.9 14.7 -5.7 11 7 A Y E +aB 36 58A 2 47,-2.5 47,-1.4 -2,-0.5 2,-0.3 -0.874 49.6 82.2-105.3 107.6 29.6 16.3 -8.7 12 8 A T S S- 0 0 21 24,-2.4 26,-0.3 -2,-0.7 27,-0.2 -0.976 75.3 -65.6 180.0-179.3 33.2 17.4 -8.1 13 9 A R - 0 0 133 -2,-0.3 3,-0.3 24,-0.2 23,-0.1 -0.489 40.0-117.2 -87.6 158.7 36.8 16.3 -8.0 14 10 A P S S+ 0 0 98 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.567 105.9 76.5 -69.8 -8.2 38.3 13.8 -5.5 15 11 A N + 0 0 105 2,-0.0 -2,-0.1 4,-0.0 3,-0.0 -0.392 61.4 128.9-100.8 54.4 40.5 16.6 -4.2 16 12 A a > - 0 0 6 -2,-0.5 4,-0.8 -3,-0.3 -1,-0.0 -0.862 33.1-178.5-114.8 98.2 37.8 18.4 -2.2 17 13 A P T 4 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 4,-0.0 0.546 89.0 45.5 -69.8 -6.4 38.9 19.1 1.4 18 14 A Y T >4 S+ 0 0 91 2,-0.1 3,-2.3 1,-0.1 4,-0.5 0.780 98.0 65.1-103.6 -41.0 35.4 20.6 1.9 19 15 A a T >> S+ 0 0 16 1,-0.3 4,-2.3 2,-0.2 3,-0.6 0.750 81.7 85.0 -55.0 -23.5 33.2 18.0 0.4 20 16 A K H 3X S+ 0 0 119 -4,-0.8 4,-2.0 1,-0.3 -1,-0.3 0.816 85.0 57.0 -48.7 -32.7 34.4 15.7 3.1 21 17 A R H <> S+ 0 0 121 -3,-2.3 4,-2.4 2,-0.2 -1,-0.3 0.930 107.8 44.9 -66.1 -47.0 31.7 17.2 5.2 22 18 A A H <> S+ 0 0 5 -3,-0.6 4,-2.4 -4,-0.5 -2,-0.2 0.961 116.8 43.9 -61.8 -54.1 28.9 16.3 2.8 23 19 A R H X S+ 0 0 103 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.858 112.7 55.0 -60.0 -36.2 30.2 12.7 2.3 24 20 A D H X S+ 0 0 73 -4,-2.0 4,-2.1 -5,-0.4 -1,-0.2 0.937 108.7 46.2 -63.1 -48.6 30.8 12.4 6.0 25 21 A L H X S+ 0 0 11 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.925 113.3 50.0 -60.5 -46.6 27.2 13.3 6.9 26 22 A L H X>S+ 0 0 4 -4,-2.4 4,-2.0 1,-0.2 5,-1.3 0.967 114.1 42.6 -56.6 -58.1 25.8 11.0 4.3 27 23 A D H <5S+ 0 0 105 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.821 112.5 57.0 -58.9 -31.6 27.9 8.0 5.3 28 24 A K H <5S+ 0 0 165 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.888 107.5 46.0 -67.4 -40.2 27.1 8.9 8.9 29 25 A K H <5S- 0 0 103 -4,-2.3 -2,-0.2 -3,-0.4 -1,-0.2 0.824 120.8-108.7 -72.0 -32.1 23.3 8.7 8.3 30 26 A G T <5 + 0 0 61 -4,-2.0 2,-0.2 -5,-0.2 -3,-0.2 0.821 69.9 130.6 104.0 47.1 23.7 5.4 6.5 31 27 A V < - 0 0 24 -5,-1.3 2,-0.6 -24,-0.0 -1,-0.2 -0.717 58.0-108.4-123.1 174.2 23.0 6.2 2.9 32 28 A K - 0 0 169 56,-0.6 -24,-0.9 57,-0.3 2,-0.4 -0.910 32.7-171.2-110.5 111.0 24.7 5.5 -0.5 33 29 A Y E -a 8 0A 48 -2,-0.6 2,-0.6 -26,-0.1 -24,-0.2 -0.829 15.3-140.0-103.6 138.3 26.3 8.6 -2.2 34 30 A T E -a 9 0A 59 -26,-2.4 -24,-2.4 -2,-0.4 2,-0.8 -0.860 10.6-147.2-100.8 118.2 27.6 8.5 -5.7 35 31 A D E -a 10 0A 106 -2,-0.6 2,-0.6 -26,-0.2 -24,-0.2 -0.742 13.4-161.3 -87.1 111.5 30.9 10.4 -6.3 36 32 A I E -a 11 0A 11 -26,-3.2 -24,-2.4 -2,-0.8 7,-0.0 -0.833 20.2-121.0 -97.6 121.8 30.9 11.9 -9.8 37 33 A D - 0 0 84 -2,-0.6 -24,-0.2 -26,-0.2 5,-0.2 -0.249 20.0-120.1 -58.3 143.2 34.3 12.9 -11.2 38 34 A A S S+ 0 0 31 -26,-0.3 2,-0.3 -27,-0.1 -25,-0.2 0.723 78.8 121.9 -57.1 -20.6 34.7 16.5 -12.1 39 35 A S >> - 0 0 54 1,-0.2 4,-3.1 -27,-0.2 3,-2.2 -0.251 57.5-154.0 -49.6 106.4 35.4 15.3 -15.6 40 36 A T H 3>>S+ 0 0 68 1,-0.3 4,-1.4 -2,-0.3 5,-0.8 0.759 86.3 82.0 -56.0 -24.7 32.7 17.0 -17.6 41 37 A S H 345S+ 0 0 89 1,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.810 118.6 7.0 -50.9 -31.4 33.1 14.1 -20.1 42 38 A L H <>5S+ 0 0 83 -3,-2.2 4,-2.2 -5,-0.2 -2,-0.2 0.603 131.0 57.8-122.1 -30.0 30.8 12.2 -17.7 43 39 A R H X5S+ 0 0 21 -4,-3.1 4,-3.3 2,-0.2 5,-0.3 0.913 105.7 50.5 -70.1 -44.3 29.8 14.9 -15.2 44 40 A Q H X5S+ 0 0 74 -4,-1.4 4,-2.0 -5,-0.2 10,-0.3 0.920 115.5 42.5 -60.0 -46.0 28.3 17.2 -17.8 45 41 A E H >S+ 0 0 0 -4,-3.3 4,-2.2 2,-0.2 5,-0.8 0.846 113.0 56.6 -64.0 -34.5 24.2 16.4 -14.5 48 44 A Q H X5S+ 0 0 74 -4,-2.0 4,-1.3 -5,-0.3 -2,-0.2 0.944 115.9 34.0 -62.7 -49.9 22.5 17.3 -17.8 49 45 A R H <5S+ 0 0 243 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.588 114.7 63.1 -81.4 -11.1 20.2 14.2 -17.8 50 46 A A H <5S+ 0 0 34 -4,-1.2 -2,-0.2 -5,-0.2 -1,-0.2 0.890 129.4 1.7 -79.3 -42.7 20.0 14.5 -14.0 51 47 A N H <5S- 0 0 64 -4,-2.2 -3,-0.2 -5,-0.1 -2,-0.2 0.704 106.3-102.0-113.3 -38.2 18.4 17.9 -13.9 52 48 A G S < -BC 8 64A 2 3,-3.4 3,-1.9 -2,-0.3 2,-1.0 -0.927 56.6 -57.2-140.8 113.4 20.3 15.2 -4.2 62 58 A G T 3 S- 0 0 21 -55,-2.3 25,-0.0 -2,-0.4 22,-0.0 -0.377 124.1 -16.1 59.0 -97.0 17.5 13.1 -5.5 63 59 A D T 3 S+ 0 0 138 -2,-1.0 2,-0.3 -3,-0.0 -1,-0.3 -0.061 124.5 77.7-129.3 31.0 15.8 15.5 -7.9 64 60 A Y E < -C 61 0A 112 -3,-1.9 -3,-3.4 23,-0.0 2,-0.7 -0.995 65.2-139.1-143.0 147.1 17.4 18.8 -6.8 65 61 A H E -C 60 0A 89 -2,-0.3 -5,-0.2 -5,-0.2 -3,-0.0 -0.892 17.5-179.8-111.2 105.0 20.8 20.5 -7.2 66 62 A V - 0 0 19 -7,-2.4 2,-0.3 -2,-0.7 -1,-0.2 1.000 17.8-156.8 -63.3 -73.6 22.0 22.2 -4.0 67 63 A G + 0 0 30 -8,-0.5 2,-0.2 1,-0.2 -1,-0.1 -0.613 58.6 54.0 131.3 -75.3 25.3 23.7 -5.1 68 64 A G S > S- 0 0 24 -2,-0.3 4,-0.8 -10,-0.1 -1,-0.2 -0.562 70.8-130.5 -95.3 160.7 27.7 24.2 -2.2 69 65 A C H >> S+ 0 0 6 -2,-0.2 3,-1.1 2,-0.2 4,-0.9 0.982 108.7 45.1 -70.9 -60.3 28.8 21.7 0.4 70 66 A D H 3> S+ 0 0 96 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.772 101.0 74.9 -55.0 -26.0 28.1 23.8 3.5 71 67 A D H 3> S+ 0 0 75 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.932 93.2 49.3 -52.5 -51.3 24.8 24.6 1.9 72 68 A L H S+ 0 0 56 -4,-2.8 5,-3.3 1,-0.2 4,-1.7 0.932 111.5 53.0 -58.9 -48.3 19.8 23.9 5.3 76 72 A E H <>S+ 0 0 28 -4,-2.2 5,-0.8 4,-0.3 -1,-0.2 0.842 114.5 43.0 -56.6 -34.6 19.7 20.6 7.1 77 73 A N H <5S+ 0 0 137 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.699 109.7 57.6 -84.1 -21.4 20.2 22.5 10.3 78 74 A K H <5S- 0 0 157 -4,-1.6 -2,-0.2 -3,-0.3 -1,-0.2 0.715 134.3 -82.6 -80.4 -22.0 17.7 25.2 9.3 79 75 A G T ><5S+ 0 0 56 -4,-1.7 3,-0.7 -5,-0.2 -3,-0.2 0.320 106.5 106.1 135.4 -2.8 15.0 22.6 8.9 80 76 A K T >>< + 0 0 112 -5,-3.3 4,-2.5 1,-0.2 3,-0.5 0.377 48.7 104.3 -84.2 4.6 15.6 21.2 5.5 81 77 A L H 3> S+ 0 0 100 -3,-0.7 4,-2.1 1,-0.2 -1,-0.2 0.916 109.5 41.6 -53.5 -47.3 13.8 16.2 6.2 83 79 A S H <> S+ 0 0 55 -3,-0.5 4,-1.9 -4,-0.2 -2,-0.2 0.948 115.6 49.0 -66.8 -50.3 14.4 16.9 2.5 84 80 A L H X S+ 0 0 11 -4,-2.5 4,-3.2 1,-0.2 3,-0.3 0.942 116.0 42.9 -54.7 -52.3 18.1 16.1 2.6 85 81 A L H X S+ 0 0 61 -4,-3.4 4,-2.1 1,-0.2 -1,-0.2 0.884 113.5 52.4 -62.4 -39.5 17.5 12.9 4.4 86 82 A Q H < S+ 0 0 110 -4,-2.1 -80,-0.7 -5,-0.4 -1,-0.2 0.765 115.0 43.3 -67.9 -25.3 14.6 12.0 2.2 87 83 A D H < S+ 0 0 20 -4,-1.9 -25,-0.3 -3,-0.3 -2,-0.2 0.909 117.0 42.3 -85.1 -49.2 16.8 12.6 -0.8 88 84 A V H < 0 0 5 -4,-3.2 -56,-0.6 1,-0.2 -80,-0.4 0.777 360.0 360.0 -68.6 -26.6 20.0 10.9 0.4 89 85 A H < 0 0 101 -4,-2.1 -57,-0.3 -5,-0.3 -1,-0.2 0.958 360.0 360.0 -52.1 360.0 17.8 8.0 1.7