==== 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 ELECTRON TRANSPORT 10-APR-09 2KHP . COMPND 2 MOLECULE: GLUTAREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BRUCELLA MELITENSIS; . AUTHOR S.ZHENG,T.LEEPER,G.VARANI,SEATTLE STRUCTURAL GENOMICS CENTER . 92 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6030.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 68 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 10.9 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 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 . 12 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 33.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 3.3 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 1 1 0 0 1 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 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 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 G 0 0 101 0, 0.0 2,-1.7 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 167.3 2.1 0.0 -1.2 2 2 A P + 0 0 148 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.483 360.0 43.1 -69.7 86.5 4.4 2.6 -2.9 3 3 A G - 0 0 65 -2,-1.7 2,-2.0 1,-0.0 0, 0.0 0.460 59.6-171.5 138.4 68.2 1.9 5.4 -3.3 4 4 A S + 0 0 95 -3,-0.1 2,-0.3 2,-0.0 -1,-0.0 -0.497 53.0 104.1 -82.7 71.5 -0.4 6.3 -0.4 5 5 A M - 0 0 120 -2,-2.0 2,-0.3 83,-0.1 82,-0.2 -0.992 50.9-153.4-150.2 153.1 -2.5 8.8 -2.3 6 6 A V - 0 0 36 80,-0.9 2,-0.2 -2,-0.3 83,-0.1 -0.950 32.0 -98.0-130.5 150.4 -5.9 9.0 -4.0 7 7 A D - 0 0 130 -2,-0.3 56,-1.2 55,-0.1 2,-0.4 -0.473 40.4-163.1 -67.9 128.1 -7.4 11.1 -6.8 8 8 A V E -A 62 0A 12 -2,-0.2 26,-2.4 24,-0.2 2,-0.4 -0.944 8.1-175.1-118.5 136.0 -9.3 14.1 -5.5 9 9 A I E -Ab 61 34A 57 52,-2.3 52,-2.9 -2,-0.4 2,-0.4 -0.983 5.4-164.8-131.6 141.7 -11.8 16.2 -7.5 10 10 A I E -Ab 60 35A 1 24,-2.6 26,-2.6 -2,-0.4 2,-0.5 -0.987 5.8-155.6-129.0 134.2 -13.6 19.4 -6.6 11 11 A Y E +Ab 59 36A 31 48,-2.1 48,-2.2 -2,-0.4 2,-0.2 -0.931 28.9 147.0-112.4 121.5 -16.6 20.9 -8.3 12 12 A T E - b 0 37A 8 24,-2.5 26,-2.1 -2,-0.5 27,-0.5 -0.757 31.6-130.4-138.0-176.1 -17.3 24.7 -8.0 13 13 A R > - 0 0 82 -2,-0.2 3,-1.0 24,-0.2 2,-0.7 -0.967 34.0 -89.6-142.2 156.9 -18.7 27.6 -9.9 14 14 A P T 3 S+ 0 0 101 0, 0.0 23,-0.0 0, 0.0 0, 0.0 -0.536 113.2 25.8 -69.8 108.1 -17.7 31.2 -10.8 15 15 A G T 3 S+ 0 0 71 -2,-0.7 0, 0.0 1,-0.2 0, 0.0 0.678 82.8 134.8 110.7 27.9 -19.0 33.5 -8.0 16 16 A a <> - 0 0 20 -3,-1.0 4,-2.0 1,-0.2 -1,-0.2 -0.917 28.0-179.2-114.4 110.3 -19.1 31.0 -5.1 17 17 A P H > S+ 0 0 75 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.942 86.1 49.6 -69.7 -50.1 -17.7 32.3 -1.8 18 18 A Y H > S+ 0 0 143 1,-0.2 4,-1.2 2,-0.2 -2,-0.1 0.811 112.4 51.6 -60.1 -30.2 -18.3 29.2 0.2 19 19 A a H > S+ 0 0 3 2,-0.2 4,-2.4 1,-0.2 3,-0.3 0.957 106.5 50.3 -71.8 -52.9 -16.7 27.2 -2.6 20 20 A A H X S+ 0 0 54 -4,-2.0 4,-2.7 1,-0.2 5,-0.3 0.911 108.1 54.4 -51.6 -47.6 -13.5 29.3 -2.7 21 21 A R H X S+ 0 0 149 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.899 109.1 48.6 -54.5 -44.0 -13.0 29.0 1.0 22 22 A A H X S+ 0 0 0 -4,-1.2 4,-2.4 -3,-0.3 5,-0.2 0.948 110.4 49.7 -62.3 -50.9 -13.2 25.2 0.7 23 23 A K H X S+ 0 0 50 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.926 113.3 46.6 -54.3 -48.8 -10.7 25.0 -2.1 24 24 A A H X S+ 0 0 57 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.897 109.8 54.3 -61.4 -41.9 -8.2 27.3 -0.2 25 25 A L H X S+ 0 0 27 -4,-2.3 4,-1.3 -5,-0.3 -1,-0.2 0.903 111.7 44.2 -59.4 -43.1 -8.7 25.2 2.9 26 26 A L H <>S+ 0 0 2 -4,-2.4 5,-2.1 1,-0.2 4,-0.5 0.859 114.4 49.5 -70.4 -36.4 -7.8 22.0 1.1 27 27 A A H <5S+ 0 0 56 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.766 103.3 63.0 -73.3 -26.1 -4.9 23.7 -0.7 28 28 A R H <5S+ 0 0 216 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.948 101.5 47.9 -63.6 -50.5 -3.6 25.0 2.6 29 29 A K T <5S- 0 0 86 -4,-1.3 -1,-0.2 -5,-0.1 -2,-0.2 0.684 124.4-106.3 -64.5 -16.9 -3.0 21.6 4.2 30 30 A G T 5 + 0 0 61 -4,-0.5 2,-0.7 1,-0.3 -3,-0.2 0.614 67.6 152.8 99.3 16.0 -1.2 20.8 0.9 31 31 A A < - 0 0 14 -5,-2.1 2,-0.3 -6,-0.2 -1,-0.3 -0.715 36.5-142.8 -84.4 115.0 -4.0 18.5 -0.5 32 32 A E + 0 0 139 -2,-0.7 2,-0.3 -5,-0.0 -24,-0.2 -0.575 28.0 167.3 -79.2 136.6 -3.9 18.5 -4.3 33 33 A F - 0 0 45 -2,-0.3 2,-0.5 -26,-0.1 -24,-0.2 -0.997 38.6-109.3-150.6 146.9 -7.2 18.4 -6.1 34 34 A N E -b 9 0A 91 -26,-2.4 -24,-2.6 -2,-0.3 2,-0.7 -0.662 30.9-141.0 -80.6 120.4 -8.5 18.9 -9.6 35 35 A E E +b 10 0A 88 -2,-0.5 2,-0.4 -26,-0.2 -24,-0.2 -0.726 29.0 172.1 -85.8 116.4 -10.5 22.1 -10.0 36 36 A I E -b 11 0A 47 -26,-2.6 -24,-2.5 -2,-0.7 2,-0.2 -0.953 27.2-126.6-127.1 145.9 -13.6 21.6 -12.2 37 37 A D E -b 12 0A 76 -2,-0.4 -24,-0.2 -26,-0.2 -26,-0.0 -0.613 18.3-178.1 -89.9 149.4 -16.5 23.9 -13.0 38 38 A A S > S+ 0 0 2 -26,-2.1 3,-1.6 -2,-0.2 7,-0.4 0.713 79.2 62.1-112.7 -38.8 -20.1 22.8 -12.7 39 39 A S T 3 S+ 0 0 48 -27,-0.5 -26,-0.1 1,-0.3 6,-0.1 0.678 81.2 89.1 -63.7 -16.3 -22.1 25.8 -13.8 40 40 A A T 3 S+ 0 0 71 1,-0.1 -1,-0.3 2,-0.1 -2,-0.1 0.820 101.8 16.6 -50.4 -33.2 -20.4 25.3 -17.2 41 41 A T S <> S- 0 0 60 -3,-1.6 4,-1.4 1,-0.1 5,-0.1 -0.958 71.9-125.1-141.5 158.7 -23.3 23.0 -18.0 42 42 A P H > S+ 0 0 101 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.878 112.0 45.3 -69.7 -39.8 -26.9 22.2 -16.8 43 43 A E H > S+ 0 0 146 2,-0.2 4,-3.3 1,-0.2 5,-0.4 0.940 111.4 50.9 -70.0 -49.0 -26.2 18.5 -16.4 44 44 A L H > S+ 0 0 45 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.855 118.3 40.0 -57.2 -36.1 -22.9 18.9 -14.6 45 45 A R H X S+ 0 0 99 -4,-1.4 4,-2.1 -7,-0.4 -1,-0.2 0.737 115.8 52.5 -84.6 -25.3 -24.5 21.4 -12.2 46 46 A A H X S+ 0 0 38 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.944 110.3 44.4 -74.9 -51.1 -27.7 19.3 -12.0 47 47 A E H X S+ 0 0 72 -4,-3.3 4,-0.7 2,-0.2 -2,-0.2 0.860 118.4 46.5 -61.9 -36.4 -26.0 16.0 -11.1 48 48 A M H >X S+ 0 0 11 -4,-0.9 3,-1.0 -5,-0.4 4,-0.9 0.961 115.7 42.1 -70.8 -53.7 -23.8 17.8 -8.6 49 49 A Q H 3X>S+ 0 0 45 -4,-2.1 4,-2.7 1,-0.3 5,-1.1 0.757 109.1 62.5 -65.0 -24.4 -26.6 19.9 -7.0 50 50 A E H 3<5S+ 0 0 149 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.761 97.0 57.8 -72.0 -25.3 -28.8 16.8 -7.0 51 51 A R H <<5S+ 0 0 151 -3,-1.0 -1,-0.2 -4,-0.7 -2,-0.2 0.832 115.9 34.0 -73.5 -33.4 -26.3 15.0 -4.8 52 52 A S H <5S- 0 0 50 -4,-0.9 -2,-0.2 2,-0.2 -1,-0.1 0.821 101.0-132.5 -89.6 -36.9 -26.7 17.7 -2.1 53 53 A G T <5 + 0 0 41 -4,-2.7 2,-0.2 1,-0.4 -3,-0.2 0.729 69.3 96.8 89.5 24.6 -30.3 18.5 -2.7 54 54 A R S -AC 8 65A 2 3,-2.2 3,-2.3 -2,-0.7 2,-0.7 -0.954 56.8 -46.1-117.5 122.0 -12.1 12.2 -2.1 63 63 A G T 3 S- 0 0 34 -56,-1.2 27,-0.2 -2,-0.5 26,-0.1 -0.460 121.7 -25.4 64.2-108.1 -10.9 8.8 -3.2 64 64 A S T 3 S+ 0 0 104 25,-1.8 2,-0.3 -2,-0.7 -1,-0.3 0.243 125.7 75.6-121.5 8.1 -14.1 6.8 -3.8 65 65 A V E < S-C 62 0A 56 -3,-2.3 -3,-2.2 24,-0.3 2,-0.9 -0.904 76.5-124.5-123.3 151.6 -16.4 8.8 -1.5 66 66 A H E -C 61 0A 50 -2,-0.3 -5,-0.2 -5,-0.2 -3,-0.0 -0.814 21.2-170.5 -98.4 101.9 -18.0 12.2 -1.7 67 67 A V E - 0 0 22 -7,-1.7 2,-0.2 -2,-0.9 -1,-0.2 0.978 30.9-130.3 -51.3 -75.6 -17.0 14.3 1.2 68 68 A G E -C 60 0A 5 -8,-0.6 -8,-1.6 3,-0.0 2,-0.2 -0.791 28.3 -67.7 162.0-114.2 -19.4 17.3 0.8 69 69 A G S > S- 0 0 0 -2,-0.2 4,-3.1 -10,-0.2 5,-0.3 -0.542 77.5 -35.8-147.6-146.6 -18.7 21.0 0.7 70 70 A C H > S+ 0 0 38 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.837 135.1 50.5 -57.4 -33.9 -17.7 23.9 2.9 71 71 A D H > S+ 0 0 117 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.941 113.7 41.9 -70.1 -49.2 -19.6 22.3 5.8 72 72 A D H > S+ 0 0 63 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.869 117.1 49.1 -65.9 -37.5 -18.0 18.9 5.4 73 73 A L H X S+ 0 0 0 -4,-3.1 4,-2.4 2,-0.2 -2,-0.2 0.897 116.3 41.5 -69.0 -41.5 -14.6 20.5 4.9 74 74 A Y H X S+ 0 0 106 -4,-2.1 4,-0.8 -5,-0.3 -2,-0.2 0.838 117.2 48.3 -74.6 -34.2 -14.9 22.7 7.9 75 75 A A H < S+ 0 0 47 -4,-2.6 4,-0.5 -5,-0.2 -2,-0.2 0.827 116.9 42.5 -74.6 -33.1 -16.5 20.0 10.0 76 76 A L H >X>S+ 0 0 43 -4,-2.1 4,-1.9 -5,-0.2 3,-1.4 0.925 110.0 53.8 -78.5 -48.2 -13.8 17.5 9.0 77 77 A E H 3<5S+ 0 0 79 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.771 101.1 64.4 -57.6 -25.6 -10.8 19.8 9.3 78 78 A D T 3<5S+ 0 0 131 -4,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.833 110.5 35.3 -67.4 -32.8 -12.1 20.6 12.9 79 79 A E T <45S- 0 0 148 -3,-1.4 -2,-0.2 -4,-0.5 -1,-0.2 0.663 106.0-128.0 -93.3 -20.8 -11.4 16.9 13.8 80 80 A G T <5S+ 0 0 41 -4,-1.9 4,-0.2 3,-0.0 -3,-0.2 0.754 75.0 119.9 78.6 24.7 -8.3 16.6 11.7 81 81 A K >>< + 0 0 101 -5,-1.2 4,-1.7 1,-0.2 3,-1.4 0.701 53.0 79.0 -91.3 -23.7 -9.6 13.4 10.0 82 82 A L H 3> S+ 0 0 0 -6,-0.4 4,-2.4 1,-0.3 5,-0.3 0.854 84.2 65.1 -51.9 -37.3 -9.6 14.9 6.5 83 83 A D H 3> S+ 0 0 79 1,-0.3 4,-0.8 2,-0.2 -1,-0.3 0.872 107.5 40.2 -54.1 -39.6 -5.8 14.3 6.4 84 84 A S H <>>S+ 0 0 47 -3,-1.4 4,-3.0 -4,-0.2 5,-0.6 0.766 110.3 59.6 -80.9 -27.5 -6.5 10.6 6.6 85 85 A L H X5S+ 0 0 19 -4,-1.7 4,-1.4 1,-0.2 -2,-0.2 0.869 110.9 40.3 -68.3 -37.4 -9.5 10.9 4.2 86 86 A L H <5S+ 0 0 26 -4,-2.4 -80,-0.9 2,-0.2 -1,-0.2 0.717 118.9 47.9 -83.0 -22.8 -7.2 12.3 1.4 87 87 A K H <5S+ 0 0 115 -4,-0.8 -2,-0.2 -5,-0.3 -3,-0.2 0.871 126.8 25.1 -83.8 -41.3 -4.4 9.9 2.3 88 88 A T H <5S- 0 0 57 -4,-3.0 -3,-0.2 2,-0.2 -2,-0.2 0.826 92.7-139.7 -91.0 -38.3 -6.6 6.7 2.4 89 89 A G S <