==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-JUL-11 3SZC . 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) . 18285.0 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 . 41 9.7 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 . 31 7.4 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 . 95 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.7 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 1 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 2 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 0 124 0, 0.0 3,-1.4 0, 0.0 101,-0.1 0.000 360.0 360.0 360.0 137.9 13.6 -32.1 4.4 2 -1 A R T 3 + 0 0 251 1,-0.3 100,-0.0 2,-0.2 0, 0.0 -0.284 360.0 1.9 -55.4 125.4 11.4 -30.6 1.7 3 0 A G T 3 S+ 0 0 73 1,-0.1 -1,-0.3 -2,-0.0 340,-0.0 0.171 131.1 62.5 81.8 -20.0 10.5 -26.9 2.4 4 1 A S S < S- 0 0 43 -3,-1.4 28,-0.6 27,-0.1 -2,-0.2 -0.273 84.4-167.4-126.0 44.1 12.7 -27.0 5.5 5 2 A A - 0 0 9 26,-0.1 27,-1.1 1,-0.1 2,-0.6 0.108 15.0-132.9 -38.3 140.7 15.9 -27.8 3.8 6 3 A H E -a 32 0A 19 25,-0.2 96,-3.1 27,-0.1 97,-1.9 -0.906 18.7-162.9-104.6 114.5 18.8 -28.8 6.0 7 4 A V E -ab 33 103A 0 25,-2.8 27,-2.6 -2,-0.6 2,-0.5 -0.860 3.4-163.6-100.8 125.9 22.1 -27.0 5.3 8 5 A V E -ab 34 104A 0 95,-2.8 97,-2.9 -2,-0.5 2,-0.6 -0.920 5.7-158.9-113.1 132.6 25.3 -28.5 6.6 9 6 A I E -ab 35 105A 0 25,-3.3 27,-2.9 -2,-0.5 2,-0.8 -0.947 9.7-153.6-112.0 118.1 28.6 -26.6 6.9 10 7 A L E +ab 36 106A 6 95,-3.1 97,-3.2 -2,-0.6 27,-0.2 -0.820 64.0 26.0 -99.7 104.9 31.6 -28.9 7.1 11 8 A G - 0 0 7 25,-3.5 2,-0.7 -2,-0.8 26,-0.2 0.378 60.1-141.0 115.2 117.3 34.5 -27.2 8.9 12 9 A A + 0 0 7 4,-0.2 2,-0.1 27,-0.1 -1,-0.1 -0.551 62.8 107.6-105.4 66.4 34.6 -24.6 11.6 13 10 A G S > S- 0 0 28 -2,-0.7 4,-2.2 94,-0.4 31,-0.1 -0.197 90.1 -46.6-117.6-150.9 37.6 -22.5 10.5 14 11 A T T 4 S+ 0 0 36 1,-0.2 290,-0.1 2,-0.2 5,-0.0 0.859 142.0 26.0 -57.8 -39.6 38.1 -19.1 8.9 15 12 A G T > S+ 0 0 7 92,-0.2 4,-2.0 2,-0.1 -1,-0.2 0.868 120.7 57.5 -85.1 -40.2 35.4 -19.7 6.3 16 13 A G H > S+ 0 0 1 91,-0.3 4,-2.4 1,-0.2 -4,-0.2 0.888 102.4 49.3 -64.4 -48.6 33.3 -22.2 8.2 17 14 A M H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.945 115.1 43.2 -57.9 -53.8 32.4 -20.3 11.3 18 15 A P H > S+ 0 0 0 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.868 111.1 57.6 -60.9 -34.3 31.3 -17.2 9.5 19 16 A A H X S+ 0 0 0 -4,-2.0 4,-3.2 2,-0.2 5,-0.3 0.925 103.5 53.8 -62.3 -43.0 29.4 -19.4 7.0 20 17 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.951 114.0 39.5 -54.3 -56.0 27.5 -21.0 9.8 21 18 A Y H X S+ 0 0 5 -4,-1.7 4,-3.2 2,-0.2 5,-0.2 0.939 117.2 49.0 -60.3 -49.0 26.2 -17.6 11.2 22 19 A E H X S+ 0 0 9 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.935 111.7 49.5 -61.8 -46.8 25.6 -16.1 7.8 23 20 A M H X S+ 0 0 0 -4,-3.2 4,-2.6 -5,-0.2 5,-0.3 0.964 113.7 44.7 -53.6 -56.7 23.7 -19.1 6.6 24 21 A K H X S+ 0 0 33 -4,-2.4 4,-2.5 -5,-0.3 -2,-0.2 0.909 113.4 51.4 -58.1 -42.7 21.5 -19.2 9.6 25 22 A E H < S+ 0 0 124 -4,-3.2 -1,-0.2 384,-0.2 -2,-0.2 0.905 114.1 44.6 -58.2 -42.4 21.0 -15.5 9.4 26 23 A A H < S+ 0 0 27 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.868 119.1 38.8 -72.3 -39.4 20.0 -15.8 5.8 27 24 A L H >< S- 0 0 23 -4,-2.6 3,-0.5 -5,-0.2 -2,-0.2 0.845 93.3-162.5 -84.8 -37.2 17.7 -18.8 6.0 28 25 A G G >< - 0 0 29 -4,-2.5 3,-1.4 -5,-0.3 -1,-0.1 -0.318 47.6 -35.0 84.1-167.7 16.0 -18.0 9.3 29 26 A S G 3 S+ 0 0 126 1,-0.3 -1,-0.2 -4,-0.1 -4,-0.0 0.561 123.0 73.8 -72.6 -8.0 14.0 -20.2 11.6 30 27 A G G < S+ 0 0 43 -3,-0.5 2,-0.3 2,-0.0 -1,-0.3 0.448 93.8 56.5 -84.9 -0.2 12.5 -22.2 8.8 31 28 A H S < S- 0 0 39 -3,-1.4 2,-0.5 -7,-0.1 -25,-0.2 -0.976 77.3-123.4-135.7 146.5 15.7 -24.1 8.0 32 29 A E E -a 6 0A 71 -27,-1.1 -25,-2.8 -28,-0.6 2,-0.5 -0.767 24.0-169.7 -87.7 123.8 18.1 -26.4 9.9 33 30 A V E -a 7 0A 0 -2,-0.5 42,-2.5 40,-0.4 2,-0.4 -0.969 5.8-175.0-114.8 118.7 21.8 -25.2 9.8 34 31 A T E -ac 8 75A 4 -27,-2.6 -25,-3.3 -2,-0.5 2,-0.5 -0.952 11.2-157.7-116.8 131.3 24.3 -27.7 11.2 35 32 A L E -ac 9 76A 0 40,-3.5 42,-2.3 -2,-0.4 2,-0.4 -0.935 10.8-171.7-107.9 125.3 28.0 -27.0 11.6 36 33 A I E +ac 10 77A 0 -27,-2.9 -25,-3.5 -2,-0.5 2,-0.3 -0.972 13.1 161.2-119.2 127.5 30.3 -30.0 11.7 37 34 A S E - c 0 78A 14 40,-2.0 42,-0.6 -2,-0.4 71,-0.0 -0.996 45.6-125.9-148.5 152.5 34.0 -29.7 12.6 38 35 A A S S+ 0 0 62 -2,-0.3 2,-0.3 40,-0.2 42,-0.3 0.818 96.7 49.0 -65.8 -33.4 36.9 -31.9 13.8 39 36 A N S S- 0 0 60 2,-0.2 40,-0.2 40,-0.1 -27,-0.1 -0.814 71.7-140.8-108.0 152.1 37.7 -29.6 16.8 40 37 A D S S+ 0 0 90 -2,-0.3 25,-2.4 38,-0.2 26,-0.5 0.388 85.2 65.5 -84.9 2.8 35.3 -28.3 19.4 41 38 A Y E S-F 64 0B 35 23,-0.3 2,-0.4 24,-0.1 -2,-0.2 -0.909 75.6-129.9-127.6 153.9 37.2 -25.0 19.4 42 39 A F E -F 63 0B 0 21,-3.1 21,-1.8 -2,-0.3 2,-0.4 -0.799 25.0-163.3 -95.0 143.9 37.8 -22.2 17.0 43 40 A Q E -F 62 0B 24 -2,-0.4 2,-1.1 19,-0.2 19,-0.2 -0.994 22.5-133.8-132.9 136.5 41.3 -21.0 16.4 44 41 A F > - 0 0 8 17,-2.4 3,-1.7 -2,-0.4 4,-0.2 -0.736 25.5-167.2 -83.6 98.2 42.7 -17.8 14.9 45 42 A V G > S+ 0 0 62 -2,-1.1 3,-2.7 1,-0.3 -1,-0.2 0.834 75.5 68.9 -68.2 -35.4 45.3 -19.3 12.7 46 43 A P G 3 S+ 0 0 45 0, 0.0 -1,-0.3 0, 0.0 4,-0.2 0.637 98.5 58.0 -53.0 -14.1 47.3 -16.2 11.7 47 44 A S G X> S+ 0 0 3 -3,-1.7 4,-1.4 1,-0.1 3,-0.6 0.506 78.5 92.5 -92.4 -6.9 48.4 -16.1 15.3 48 45 A N H <> S+ 0 0 0 -3,-2.7 4,-2.8 1,-0.2 3,-0.3 0.891 76.2 60.0 -61.2 -43.0 49.9 -19.6 15.3 49 46 A P H 3> S+ 0 0 4 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.901 105.5 51.6 -49.0 -42.0 53.5 -18.5 14.5 50 47 A W H X>>S+ 0 0 34 -3,-0.6 5,-3.2 1,-0.2 6,-1.0 0.882 108.7 48.8 -65.7 -37.8 53.5 -16.4 17.7 51 48 A V H ><5S+ 0 0 5 -4,-1.4 3,-0.7 -3,-0.3 -1,-0.2 0.907 105.3 61.6 -62.2 -40.1 52.3 -19.5 19.7 52 49 A G H 3<5S+ 0 0 0 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.683 112.3 34.9 -62.5 -20.2 55.2 -21.4 17.9 53 50 A V H <<5S- 0 0 0 -4,-0.8 -1,-0.3 -3,-0.6 -2,-0.2 0.425 120.6-107.3-111.7 -2.6 57.8 -19.0 19.5 54 51 A G T <<5S+ 0 0 35 -4,-0.8 -3,-0.2 -3,-0.7 -2,-0.1 0.632 85.2 122.1 90.9 15.4 55.8 -18.6 22.7 55 52 A W S > - 0 0 115 -2,-0.3 3,-1.1 1,-0.1 4,-0.8 -0.667 28.8-115.7 -97.1 156.7 49.1 -18.9 24.4 58 55 A R H >> S+ 0 0 56 -2,-0.2 3,-1.2 1,-0.2 4,-1.1 0.898 117.9 59.6 -50.7 -43.5 46.4 -21.2 23.0 59 56 A D H 34 S+ 0 0 124 1,-0.3 -1,-0.2 2,-0.2 -3,-0.0 0.731 99.4 57.2 -64.1 -23.3 44.0 -19.5 25.4 60 57 A D H <4 S+ 0 0 93 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.763 119.2 28.1 -73.7 -28.2 44.8 -16.1 23.7 61 58 A I H << S+ 0 0 0 -3,-1.2 -17,-2.4 -4,-0.8 2,-0.3 0.343 113.9 56.1-123.6 5.7 43.8 -17.4 20.2 62 59 A A E < +F 43 0B 20 -4,-1.1 -19,-0.2 -19,-0.2 -5,-0.0 -0.958 46.9 171.3-141.4 158.6 41.2 -20.1 20.7 63 60 A F E -F 42 0B 13 -21,-1.8 -21,-3.1 -2,-0.3 2,-0.2 -0.979 42.6 -85.9-161.8 151.1 37.8 -20.7 22.3 64 61 A P E -F 41 0B 81 0, 0.0 4,-0.5 0, 0.0 -23,-0.3 -0.474 31.7-154.5 -66.5 130.7 35.0 -23.4 22.4 65 62 A I S > S+ 0 0 0 -25,-2.4 4,-1.5 -2,-0.2 5,-0.3 0.890 70.9 79.6 -69.6 -45.9 32.5 -23.1 19.6 66 63 A R H > S+ 0 0 104 -26,-0.5 4,-2.7 1,-0.2 3,-0.5 0.795 92.1 43.7 -41.9 -66.1 29.3 -24.7 20.9 67 64 A H H > S+ 0 0 111 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.929 113.3 52.2 -45.8 -55.6 27.8 -22.1 23.1 68 65 A Y H 4 S+ 0 0 53 -4,-0.5 -1,-0.2 -3,-0.3 -2,-0.2 0.796 116.5 36.2 -58.7 -37.8 28.3 -19.2 20.7 69 66 A V H ><>S+ 0 0 0 -4,-1.5 5,-2.2 -3,-0.5 3,-1.1 0.810 114.2 56.2 -84.2 -31.1 26.7 -20.9 17.6 70 67 A E H ><5S+ 0 0 91 -4,-2.7 3,-2.0 -5,-0.3 -2,-0.2 0.868 98.3 61.4 -70.4 -32.1 24.0 -22.7 19.6 71 68 A R T 3<5S+ 0 0 158 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.2 0.674 105.1 51.0 -64.9 -14.6 22.8 -19.3 21.0 72 69 A K T < 5S- 0 0 92 -3,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.381 125.0-104.5 -99.6 1.8 22.2 -18.5 17.3 73 70 A G T < 5S+ 0 0 38 -3,-2.0 -40,-0.4 1,-0.3 2,-0.4 0.557 76.4 136.7 85.0 9.2 20.2 -21.7 16.7 74 71 A I < - 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