==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 19-JUL-11 3SZW . COMPND 2 MOLECULE: SULFIDE-QUINONE REDUCTASE, PUTATIVE; . SOURCE 2 ORGANISM_SCIENTIFIC: ACIDITHIOBACILLUS FERROOXIDANS; . AUTHOR M.M.CHERNEY,Y.ZHANG,M.N.G.JAMES,J.H.WEINER . 421 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18267.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 283 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 13.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 34 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 22.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 2 1 1 0 0 0 0 1 1 0 0 0 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 3 1 3 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 . 3 0 3 1 0 2 2 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 . 2 4 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 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 -2 A M > 0 0 144 0, 0.0 3,-2.4 0, 0.0 101,-0.1 0.000 360.0 360.0 360.0 169.7 13.9 -31.9 4.5 2 -1 A R T 3 + 0 0 252 1,-0.3 100,-0.0 2,-0.1 0, 0.0 -0.268 360.0 4.8 -57.5 129.6 11.5 -30.9 1.7 3 0 A G T 3 S+ 0 0 81 1,-0.0 -1,-0.3 340,-0.0 340,-0.0 0.406 133.3 60.7 76.4 -3.2 10.4 -27.2 2.1 4 1 A S S < S- 0 0 26 -3,-2.4 28,-0.4 27,-0.0 -2,-0.1 -0.402 83.4-158.8-150.0 59.7 12.8 -27.0 5.0 5 2 A A - 0 0 9 26,-0.1 27,-0.6 1,-0.1 2,-0.6 -0.104 11.6-134.5 -49.5 135.3 16.2 -27.7 3.5 6 3 A H E -a 32 0A 20 25,-0.2 96,-2.8 27,-0.1 97,-1.9 -0.855 20.4-160.0 -93.6 119.9 18.9 -28.9 6.0 7 4 A V E -ab 33 103A 0 25,-3.1 27,-2.6 -2,-0.6 2,-0.4 -0.897 4.1-164.2-107.6 122.6 22.2 -27.0 5.4 8 5 A V E -ab 34 104A 0 95,-2.9 97,-3.2 -2,-0.5 2,-0.5 -0.888 6.4-158.9-107.3 136.6 25.4 -28.5 6.7 9 6 A I E -ab 35 105A 0 25,-3.4 27,-2.9 -2,-0.4 2,-0.8 -0.963 9.5-154.7-113.7 119.0 28.7 -26.6 7.0 10 7 A L E +ab 36 106A 7 95,-2.8 97,-2.9 -2,-0.5 27,-0.2 -0.832 64.3 26.0 -99.7 107.7 31.7 -28.8 7.2 11 8 A G - 0 0 8 25,-3.3 2,-0.5 -2,-0.8 26,-0.2 0.365 60.4-141.4 110.2 119.5 34.7 -27.2 9.0 12 9 A A + 0 0 7 4,-0.2 -1,-0.1 27,-0.1 2,-0.1 -0.500 62.2 107.6-107.4 62.5 34.6 -24.4 11.7 13 10 A G S > S- 0 0 30 -2,-0.5 4,-2.4 94,-0.4 31,-0.0 -0.113 90.0 -48.1-112.8-150.0 37.6 -22.3 10.7 14 11 A T T 4 S+ 0 0 40 1,-0.2 5,-0.1 2,-0.2 290,-0.1 0.889 142.3 26.7 -55.5 -43.9 38.2 -18.9 9.1 15 12 A G T > S+ 0 0 8 92,-0.2 4,-2.1 2,-0.1 -1,-0.2 0.907 122.4 53.1 -81.6 -45.8 35.7 -19.6 6.3 16 13 A G H > S+ 0 0 1 91,-0.4 4,-2.1 2,-0.2 -4,-0.2 0.844 103.6 51.7 -64.1 -44.2 33.5 -22.1 8.2 17 14 A M H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 3,-0.4 0.975 114.2 42.9 -59.8 -57.8 32.6 -20.2 11.4 18 15 A P H > S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.892 111.1 57.9 -55.2 -38.8 31.4 -17.1 9.6 19 16 A A H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.893 103.1 52.6 -59.7 -40.5 29.6 -19.4 7.1 20 17 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 -3,-0.4 -1,-0.2 0.950 113.5 42.5 -60.5 -50.4 27.5 -21.0 9.9 21 18 A Y H X S+ 0 0 4 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.916 116.5 47.4 -60.1 -47.1 26.4 -17.6 11.2 22 19 A E H X S+ 0 0 7 -4,-2.8 4,-2.8 -5,-0.2 5,-0.2 0.919 111.5 50.9 -66.8 -40.3 25.7 -16.1 7.8 23 20 A M H X S+ 0 0 0 -4,-2.9 4,-2.6 -5,-0.3 5,-0.4 0.974 112.8 45.7 -57.8 -53.2 23.8 -19.2 6.7 24 21 A K H X S+ 0 0 31 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.888 114.4 48.3 -59.1 -41.5 21.6 -19.2 9.8 25 22 A E H < S+ 0 0 122 -4,-2.7 -1,-0.2 384,-0.2 -2,-0.2 0.902 115.0 45.5 -64.3 -41.0 21.0 -15.4 9.5 26 23 A A H < S+ 0 0 25 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.826 122.2 34.8 -72.9 -33.3 20.2 -15.8 5.8 27 24 A L H < S- 0 0 25 -4,-2.6 3,-0.5 -5,-0.2 -2,-0.2 0.843 92.7-166.5 -92.9 -39.9 17.8 -18.8 6.2 28 25 A G >< - 0 0 26 -4,-2.5 3,-1.6 -5,-0.4 -1,-0.1 -0.251 47.2 -33.1 80.7-169.5 16.2 -18.1 9.5 29 26 A S T 3 S+ 0 0 125 1,-0.3 -1,-0.2 -4,-0.1 -4,-0.0 0.643 123.0 70.5 -66.2 -19.8 14.2 -20.3 11.8 30 27 A G T 3 S+ 0 0 47 -3,-0.5 2,-0.4 2,-0.0 -1,-0.3 0.546 97.1 56.9 -76.0 -7.1 12.5 -22.3 9.0 31 28 A H S < S- 0 0 41 -3,-1.6 2,-0.5 -7,-0.1 -25,-0.2 -0.959 78.5-125.4-128.8 146.4 15.8 -24.1 8.1 32 29 A E E -a 6 0A 79 -27,-0.6 -25,-3.1 -28,-0.4 2,-0.5 -0.762 21.6-168.1 -90.8 125.5 18.2 -26.3 10.0 33 30 A V E -a 7 0A 0 -2,-0.5 42,-2.5 40,-0.4 2,-0.5 -0.968 5.5-172.4-113.1 122.2 21.9 -25.2 10.0 34 31 A T E -ac 8 75A 4 -27,-2.6 -25,-3.4 -2,-0.5 2,-0.5 -0.962 9.4-158.6-118.4 127.9 24.4 -27.7 11.3 35 32 A L E -ac 9 76A 0 40,-3.5 42,-3.0 -2,-0.5 2,-0.5 -0.916 11.1-172.5-103.1 125.5 28.1 -27.0 11.8 36 33 A I E +ac 10 77A 0 -27,-2.9 -25,-3.3 -2,-0.5 2,-0.3 -0.974 11.9 162.2-120.9 125.9 30.5 -30.0 11.9 37 34 A S - 0 0 17 40,-2.3 42,-0.3 -2,-0.5 43,-0.0 -0.999 44.9-126.9-147.8 147.9 34.2 -29.7 12.8 38 35 A A S S+ 0 0 61 -2,-0.3 42,-0.3 40,-0.2 2,-0.3 0.818 97.6 45.8 -59.9 -35.0 37.0 -31.9 13.9 39 36 A N S S- 0 0 63 2,-0.2 40,-0.2 40,-0.1 -27,-0.1 -0.780 73.1-138.8-109.3 156.6 37.8 -29.7 17.0 40 37 A D S S+ 0 0 96 -2,-0.3 25,-2.6 38,-0.2 26,-0.5 0.369 84.2 66.4 -90.3 3.8 35.4 -28.2 19.5 41 38 A Y E S-F 64 0B 38 23,-0.3 2,-0.4 24,-0.1 -2,-0.2 -0.895 74.2-130.3-125.8 153.9 37.3 -24.9 19.5 42 39 A F E -F 63 0B 1 21,-3.0 21,-1.9 -2,-0.3 2,-0.4 -0.831 24.4-164.1 -95.5 141.7 38.0 -22.1 17.0 43 40 A Q E -F 62 0B 24 -2,-0.4 2,-1.2 19,-0.2 19,-0.2 -0.971 24.3-127.5-126.1 143.6 41.6 -20.9 16.6 44 41 A F > - 0 0 7 17,-2.2 3,-2.2 -2,-0.4 4,-0.2 -0.733 27.1-162.0 -87.6 94.0 42.9 -17.7 15.0 45 42 A V G > S+ 0 0 66 -2,-1.2 3,-2.2 1,-0.3 -1,-0.2 0.781 79.6 63.0 -49.8 -43.4 45.3 -19.3 12.5 46 43 A P G 3 S+ 0 0 46 0, 0.0 -1,-0.3 0, 0.0 4,-0.2 0.619 98.5 60.2 -63.3 -9.1 47.5 -16.3 11.7 47 44 A S G <> S+ 0 0 5 -3,-2.2 4,-1.4 1,-0.1 3,-0.3 0.487 77.9 91.4 -94.0 -4.4 48.6 -16.2 15.4 48 45 A N H <> S+ 0 0 0 -3,-2.2 4,-2.9 -4,-0.2 5,-0.2 0.886 76.8 60.1 -61.0 -42.4 50.1 -19.7 15.4 49 46 A P H > S+ 0 0 4 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.917 106.0 50.7 -51.7 -41.4 53.7 -18.6 14.4 50 47 A W H >>>S+ 0 0 29 -3,-0.3 5,-2.7 -4,-0.2 6,-1.1 0.865 109.1 49.4 -63.6 -37.4 53.7 -16.5 17.7 51 48 A V H ><5S+ 0 0 5 -4,-1.4 3,-0.8 4,-0.2 -1,-0.2 0.906 105.5 59.9 -65.0 -37.9 52.5 -19.6 19.6 52 49 A G H 3<5S+ 0 0 0 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.691 113.2 36.0 -63.4 -19.1 55.4 -21.5 17.9 53 50 A V H <<5S- 0 0 0 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.422 118.3-110.6-110.8 -4.1 57.9 -19.1 19.4 54 51 A G T <<5S+ 0 0 23 -3,-0.8 -3,-0.2 -4,-0.7 -4,-0.1 0.632 83.8 121.9 85.4 15.0 56.0 -18.7 22.7 55 52 A W S > - 0 0 118 -2,-0.3 3,-1.5 1,-0.1 4,-0.8 -0.788 32.7-105.1-116.8 161.7 49.5 -19.1 24.3 58 55 A R H >> S+ 0 0 60 -2,-0.3 4,-1.5 1,-0.3 3,-1.4 0.903 118.9 59.8 -48.1 -47.9 46.6 -21.3 23.2 59 56 A D H 34 S+ 0 0 147 1,-0.3 -1,-0.3 2,-0.2 -3,-0.0 0.727 99.6 57.5 -57.2 -26.0 44.2 -19.3 25.4 60 57 A D H <4 S+ 0 0 92 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.777 119.5 25.7 -74.6 -28.3 45.0 -16.1 23.6 61 58 A I H << S+ 0 0 0 -3,-1.4 -17,-2.2 -4,-0.8 2,-0.3 0.421 113.6 61.1-120.8 -1.2 43.9 -17.4 20.1 62 59 A A E < +F 43 0B 20 -4,-1.5 -19,-0.2 -19,-0.2 -5,-0.0 -0.922 47.8 171.8-133.6 154.6 41.4 -20.1 20.7 63 60 A F E -F 42 0B 12 -21,-1.9 -21,-3.0 -2,-0.3 2,-0.2 -0.988 41.7 -88.8-158.1 153.9 38.0 -20.6 22.3 64 61 A P E -F 41 0B 87 0, 0.0 4,-0.4 0, 0.0 -23,-0.3 -0.488 32.8-158.3 -68.5 129.7 35.2 -23.2 22.6 65 62 A I >> + 0 0 0 -25,-2.6 4,-1.5 -2,-0.2 3,-1.0 0.899 68.4 79.6 -75.2 -43.9 32.7 -23.0 19.7 66 63 A R H 3> S+ 0 0 104 -26,-0.5 4,-2.5 1,-0.3 5,-0.3 0.773 92.1 44.9 -42.0 -60.1 29.5 -24.6 21.0 67 64 A H H 3> S+ 0 0 113 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.881 112.5 53.6 -57.3 -37.3 27.9 -21.9 23.2 68 65 A Y H <4 S+ 0 0 50 -3,-1.0 -1,-0.2 -4,-0.4 -2,-0.2 0.894 115.8 34.6 -71.5 -40.6 28.5 -19.2 20.6 69 66 A V H ><>S+ 0 0 0 -4,-1.5 5,-2.1 -3,-0.2 3,-1.2 0.846 114.5 58.5 -79.7 -33.3 26.9 -20.9 17.6 70 67 A E H ><5S+ 0 0 91 -4,-2.5 3,-2.1 -5,-0.3 -2,-0.2 0.872 98.0 57.6 -66.7 -35.8 24.1 -22.6 19.6 71 68 A R T 3<5S+ 0 0 112 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.1 0.613 104.9 55.7 -71.4 -7.1 22.8 -19.4 21.0 72 69 A K T < 5S- 0 0 83 -3,-1.2 -1,-0.3 2,-0.2 -2,-0.2 0.402 125.6-104.8 -97.3 0.3 22.3 -18.5 17.4 73 70 A G T < 5S+ 0 0 39 -3,-2.1 -40,-0.4 1,-0.3 2,-0.4 0.616 76.9 137.4 86.7 13.7 20.2 -21.6 16.7 74 71 A I < - 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0 0 101 -5,-0.1 -4,-3.2 1,-0.1 2,-0.4 -0.304 47.8-134.7 -60.3 153.7 27.0 -41.7 13.3 98 95 A T E -H 92 0C 71 -6,-0.2 2,-0.4 -3,-0.1 -6,-0.2 -0.927 14.5-163.8-118.9 140.0 25.5 -40.4 10.0 99 96 A V E -H 91 0C 18 -8,-2.8 -8,-3.0 -2,-0.4 2,-0.2 -0.985 9.9-150.7-125.6 125.2 24.3 -36.9 9.2 100 97 A H E -H 90 0C 83 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.579 15.1-173.4 -91.7 152.0 22.1 -36.2 6.2 101 98 A Y - 0 0 0 -12,-2.0 -94,-0.2 -2,-0.2 3,-0.2 -0.977 32.2-161.5-142.2 155.0 22.1 -32.9 4.3 102 99 A D S S+ 0 0 32 -96,-2.8 2,-0.4 1,-0.4 -95,-0.2 0.706 96.6 19.7 -98.4 -39.7 20.2 -31.1 1.5 103 100 A Y E S-b 7 0A 31 -97,-1.9 -95,-2.9 -14,-0.0 2,-0.5 -0.997 72.3-163.3-126.6 141.5 23.0 -28.7 1.0 104 101 A L E -bd 8 300A 0 195,-2.4 197,-2.9 -2,-0.4 2,-0.6 -0.980 2.4-163.2-120.9 127.8 26.6 -29.2 2.1 105 102 A M E -bd 9 301A 0 -97,-3.2 -95,-2.8 -2,-0.5 2,-0.6 -0.933 13.4-150.2-114.3 112.8 29.1 -26.4 2.3 106 103 A I E +bd 10 302A 0 195,-3.2 197,-2.3 -2,-0.6 -95,-0.1 -0.682 33.2 152.5 -86.3 115.5 32.6 -27.6 2.5 107 104 A A + 0 0 11 -97,-2.9 -94,-0.4 -2,-0.6 -91,-0.4 -0.372 21.2 136.5-132.2 56.2 35.1 -25.5 4.4 108 105 A T - 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