==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 22-AUG-12 4GQF . COMPND 2 MOLECULE: THIOL PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AEROPYRUM PERNIX; . AUTHOR A.PERKINS,P.A.KARPLUS,M.C.GRETES,K.J.NELSON,L.B.POOLE . 325 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15807.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 215 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 61 18.8 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 . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 . 33 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 57 17.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 3 1 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 0 0 PARALLEL BRIDGES PER LADDER . 4 2 2 2 3 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 ANTIPARALLEL BRIDGES PER LADDER . 6 0 0 0 2 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 K 0 0 138 0, 0.0 3,-0.1 0, 0.0 103,-0.0 0.000 360.0 360.0 360.0 -38.3 -57.0 17.6 1.5 2 3 A G + 0 0 33 1,-0.1 2,-0.3 102,-0.1 104,-0.0 0.188 360.0 106.5 161.7 34.1 -58.9 16.2 -1.6 3 4 A L - 0 0 89 102,-0.1 2,-0.5 103,-0.0 102,-0.1 -0.988 45.4-166.3-138.7 124.7 -60.4 19.5 -3.0 4 5 A V + 0 0 3 101,-0.4 2,-0.2 -2,-0.3 6,-0.1 -0.938 18.7 164.0-119.2 113.7 -59.4 21.5 -6.1 5 6 A E > - 0 0 67 -2,-0.5 3,-1.2 4,-0.2 127,-0.3 -0.784 44.8 -70.6-124.9 167.6 -60.6 25.1 -6.6 6 7 A L T 3 S+ 0 0 93 -2,-0.2 127,-0.2 1,-0.2 -1,-0.1 -0.231 116.4 13.3 -56.9 142.0 -59.8 28.2 -8.7 7 8 A G T 3 S+ 0 0 59 125,-2.5 -1,-0.2 1,-0.2 126,-0.1 0.034 104.4 109.6 80.3 -26.8 -56.6 30.0 -7.8 8 9 A E S < S- 0 0 89 -3,-1.2 124,-3.2 123,-0.1 2,-0.3 -0.272 80.4 -90.9 -75.5 164.7 -55.4 27.0 -5.6 9 10 A K B -A 131 0A 121 122,-0.3 122,-0.3 -3,-0.1 -4,-0.2 -0.582 39.7-121.0 -78.3 135.8 -52.5 24.7 -6.5 10 11 A A - 0 0 0 120,-3.3 -1,-0.1 -2,-0.3 2,-0.1 -0.646 30.1-116.2 -77.2 131.1 -53.5 21.5 -8.4 11 12 A P - 0 0 36 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.396 30.9-115.1 -70.6 146.1 -52.6 18.3 -6.6 12 13 A D + 0 0 59 13,-0.1 2,-0.3 -2,-0.1 12,-0.0 -0.430 39.0 167.0 -79.7 155.2 -50.0 16.0 -8.2 13 14 A F - 0 0 15 -2,-0.1 12,-2.1 2,-0.0 2,-0.4 -0.964 28.7-141.8-158.9 164.6 -50.7 12.4 -9.5 14 15 A T E +B 24 0B 82 -2,-0.3 10,-0.2 10,-0.2 87,-0.1 -0.995 26.8 168.3-134.5 122.3 -49.3 9.6 -11.7 15 16 A L E -B 23 0B 9 8,-2.3 8,-2.4 -2,-0.4 2,-0.1 -0.988 37.7-109.8-132.7 143.5 -51.7 7.6 -13.9 16 17 A P E -B 22 0B 48 0, 0.0 79,-2.5 0, 0.0 2,-0.1 -0.486 32.8-137.9 -68.7 144.2 -50.9 5.1 -16.7 17 18 A N B > -C 94 0C 0 4,-2.3 3,-2.0 77,-0.2 77,-0.2 -0.224 41.3 -78.5 -85.4-170.4 -51.7 6.4 -20.2 18 19 A Q T 3 S+ 0 0 8 75,-1.2 63,-0.3 1,-0.3 76,-0.1 0.693 136.0 48.9 -58.9 -23.5 -53.3 4.2 -22.9 19 20 A D T 3 S- 0 0 17 2,-0.1 -1,-0.3 61,-0.1 59,-0.0 0.132 121.9-106.6-101.8 14.7 -49.8 2.6 -23.6 20 21 A F S < S+ 0 0 101 -3,-2.0 -2,-0.1 1,-0.2 74,-0.0 0.694 72.0 147.5 63.8 23.8 -49.3 1.9 -19.8 21 22 A E - 0 0 23 163,-0.0 -4,-2.3 -6,-0.0 2,-0.3 -0.793 54.5-119.2 -86.3 124.2 -46.7 4.8 -19.7 22 23 A P E -B 16 0B 97 0, 0.0 2,-0.5 0, 0.0 72,-0.0 -0.545 31.0-163.8 -67.6 124.9 -46.8 6.5 -16.2 23 24 A V E -B 15 0B 3 -8,-2.4 -8,-2.3 -2,-0.3 2,-0.4 -0.976 1.4-162.5-114.4 121.3 -47.8 10.1 -16.7 24 25 A N E > -B 14 0B 22 -2,-0.5 4,-2.6 -10,-0.2 -10,-0.2 -0.925 16.5-141.8-109.5 129.2 -47.2 12.5 -13.8 25 26 A L H > S+ 0 0 0 -12,-2.1 4,-2.0 -2,-0.4 -1,-0.1 0.864 102.3 45.9 -54.6 -49.2 -49.0 16.0 -13.6 26 27 A Y H > S+ 0 0 54 -13,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.898 111.8 51.4 -67.8 -36.7 -46.0 17.9 -12.2 27 28 A E H 4 S+ 0 0 119 1,-0.2 4,-0.4 2,-0.2 3,-0.2 0.922 110.3 50.8 -62.2 -42.0 -43.5 16.2 -14.7 28 29 A V H >< S+ 0 0 2 -4,-2.6 3,-1.5 1,-0.2 5,-0.5 0.894 108.5 51.3 -58.8 -45.6 -46.0 17.3 -17.5 29 30 A L H >< S+ 0 0 7 -4,-2.0 3,-1.6 1,-0.3 -1,-0.2 0.799 99.7 63.7 -66.7 -28.4 -46.0 20.9 -16.1 30 31 A K T 3< S+ 0 0 154 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.626 84.8 77.0 -70.2 -12.4 -42.2 21.0 -16.1 31 32 A R T < S- 0 0 89 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.680 114.2-112.5 -71.2 -14.8 -42.4 20.6 -20.0 32 33 A G S < S+ 0 0 53 -3,-1.6 -3,-0.1 1,-0.3 -2,-0.1 0.279 80.9 91.0 107.1 -10.4 -43.3 24.4 -20.0 33 34 A R S S- 0 0 38 -5,-0.5 -1,-0.3 1,-0.1 -2,-0.2 -0.821 78.8 -94.1-114.9 161.3 -47.0 24.6 -21.1 34 35 A P - 0 0 3 0, 0.0 34,-2.7 0, 0.0 2,-0.4 -0.220 38.5-127.4 -64.1 159.2 -50.3 24.6 -19.2 35 36 A A E -dE 68 126C 0 91,-2.6 91,-3.1 32,-0.2 2,-0.6 -0.916 10.7-154.2-110.9 140.4 -52.2 21.2 -18.7 36 37 A V E -dE 69 125C 1 32,-2.5 34,-2.7 -2,-0.4 2,-0.6 -0.955 10.6-161.0-110.1 110.3 -55.8 20.7 -19.6 37 38 A L E -dE 70 124C 0 87,-3.0 87,-1.6 -2,-0.6 2,-0.5 -0.856 7.8-173.0 -94.5 128.7 -57.4 18.0 -17.6 38 39 A I E -dE 71 123C 1 32,-2.5 34,-3.6 -2,-0.6 2,-0.3 -0.968 2.6-167.4-125.7 110.0 -60.5 16.6 -19.1 39 40 A F E +dE 72 122C 0 83,-2.9 83,-1.5 -2,-0.5 34,-0.2 -0.775 11.2 174.6 -94.9 142.0 -62.5 14.1 -17.1 40 41 A F - 0 0 6 32,-2.2 79,-0.3 -2,-0.3 34,-0.3 -0.988 34.8-123.9-148.4 147.1 -65.3 12.1 -18.8 41 42 A P S S- 0 0 9 0, 0.0 33,-0.5 0, 0.0 78,-0.5 0.911 82.2 -8.0 -58.5 -54.2 -67.6 9.2 -17.7 42 43 A A > - 0 0 33 31,-0.1 3,-1.0 76,-0.1 2,-0.1 -0.976 59.8-118.2-155.8 136.9 -66.9 6.5 -20.3 43 44 A A T 3 S+ 0 0 11 -2,-0.3 37,-0.1 1,-0.2 36,-0.0 -0.413 103.8 23.0 -67.2 141.1 -65.0 5.8 -23.6 44 45 A F T 3 S+ 0 0 88 1,-0.2 -1,-0.2 -2,-0.1 11,-0.0 0.717 93.0 128.0 70.9 26.0 -67.6 4.9 -26.4 45 46 A S < - 0 0 42 -3,-1.0 -1,-0.2 1,-0.1 -3,-0.1 -0.862 55.9-116.2-112.7 147.4 -70.6 6.5 -24.7 46 47 A P - 0 0 41 0, 0.0 2,-0.3 0, 0.0 9,-0.2 -0.173 13.4-130.2 -78.3 174.3 -72.9 9.0 -26.5 47 48 A V E -H 54 0D 15 7,-2.7 7,-2.8 96,-0.0 2,-0.2 -0.928 30.4-164.6-119.4 140.9 -73.6 12.7 -25.9 48 49 A a E -H 53 0D 24 94,-2.3 96,-0.3 -2,-0.3 5,-0.2 -0.794 21.0-177.2-129.5 169.1 -77.3 13.9 -25.7 49 50 A T S S- 0 0 113 3,-0.6 -1,-0.1 -2,-0.2 93,-0.0 -0.204 74.6 -28.2-130.0-135.4 -79.6 17.0 -25.7 50 51 A K S S- 0 0 109 -2,-0.1 3,-0.1 1,-0.1 -2,-0.0 0.945 129.1 -40.7 -52.6 -53.6 -83.5 17.2 -25.3 51 52 A E S S+ 0 0 92 1,-0.1 2,-0.7 2,-0.0 -1,-0.1 0.335 114.2 104.7-154.0 -8.9 -83.9 13.6 -26.7 52 53 A L - 0 0 125 2,-0.0 -3,-0.6 0, 0.0 2,-0.3 -0.769 47.9-174.2 -88.4 112.0 -81.4 13.4 -29.6 53 54 A a E +H 48 0D 66 -2,-0.7 2,-0.3 -5,-0.2 -5,-0.2 -0.812 8.9 166.6-102.7 146.6 -78.2 11.4 -28.7 54 55 A T E -H 47 0D 63 -7,-2.8 -7,-2.7 -2,-0.3 -2,-0.0 -0.974 48.1-126.0-150.9 168.6 -75.1 11.0 -30.9 55 56 A F + 0 0 146 -2,-0.3 2,-1.7 -9,-0.2 -7,-0.1 0.016 65.1 130.8-101.1 21.5 -71.5 9.9 -31.2 56 57 A R + 0 0 176 -9,-0.2 2,-0.6 2,-0.1 -2,-0.1 -0.641 37.1 177.9 -78.8 84.2 -70.7 13.4 -32.6 57 58 A D - 0 0 52 -2,-1.7 3,-0.4 1,-0.1 -2,-0.1 -0.859 22.3-169.5 -95.5 114.8 -67.8 13.8 -30.1 58 59 A K > + 0 0 77 -2,-0.6 3,-1.3 1,-0.2 4,-0.3 0.000 49.9 120.3 -96.2 30.4 -65.9 17.1 -30.7 59 60 A X G > + 0 0 3 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 0.758 63.5 67.1 -63.6 -30.1 -63.0 16.1 -28.3 60 61 A A G > S+ 0 0 31 -3,-0.4 3,-1.9 1,-0.2 -1,-0.3 0.682 79.8 79.2 -66.7 -20.0 -60.4 16.4 -31.0 61 62 A Q G X S+ 0 0 45 -3,-1.3 3,-1.8 1,-0.3 -1,-0.2 0.864 81.5 69.7 -55.9 -29.8 -61.0 20.2 -31.1 62 63 A L G X S+ 0 0 1 -3,-1.3 3,-1.5 1,-0.3 -1,-0.3 0.632 78.4 75.0 -61.5 -21.0 -58.7 20.2 -27.9 63 64 A E G < S+ 0 0 29 -3,-1.9 -1,-0.3 1,-0.3 188,-0.2 0.657 86.5 65.2 -66.0 -18.5 -55.7 19.3 -30.1 64 65 A K G < S+ 0 0 87 -3,-1.8 2,-0.3 -4,-0.2 -1,-0.3 0.549 81.4 102.4 -78.5 -14.6 -55.8 23.1 -31.2 65 66 A A S < S- 0 0 6 -3,-1.5 2,-2.0 -4,-0.1 4,-0.1 -0.546 76.2-135.1 -73.8 132.8 -55.0 24.1 -27.6 66 67 A N S S+ 0 0 72 -2,-0.3 2,-0.3 85,-0.3 -1,-0.1 -0.484 80.6 85.1 -84.6 69.2 -51.4 25.2 -27.0 67 68 A A S S- 0 0 5 -2,-2.0 2,-0.8 -5,-0.2 -32,-0.2 -0.958 91.9 -93.0-158.4 159.0 -51.5 23.1 -23.8 68 69 A E E -d 35 0C 12 -34,-2.7 -32,-2.5 -2,-0.3 2,-0.5 -0.732 42.1-150.6 -85.0 112.5 -50.9 19.5 -22.8 69 70 A V E -d 36 0C 6 -2,-0.8 23,-0.9 -34,-0.2 2,-0.5 -0.741 16.2-178.1 -87.5 123.4 -54.3 17.8 -22.9 70 71 A L E -df 37 92C 1 -34,-2.7 -32,-2.5 -2,-0.5 2,-0.5 -0.987 9.8-161.5-123.5 108.8 -54.7 14.8 -20.5 71 72 A A E -df 38 93C 0 21,-2.0 23,-3.1 -2,-0.5 2,-0.4 -0.868 12.4-163.6 -97.7 122.3 -58.2 13.2 -20.9 72 73 A I E +df 39 94C 0 -34,-3.6 -32,-2.2 -2,-0.5 2,-0.3 -0.946 21.9 147.5-119.3 136.7 -59.1 11.0 -17.9 73 74 A S E - f 0 95C 0 21,-1.5 23,-2.9 -2,-0.4 24,-0.1 -0.900 55.3-109.2-146.3 171.3 -61.8 8.3 -17.3 74 75 A V S S+ 0 0 17 -33,-0.5 21,-0.1 -34,-0.3 -32,-0.1 0.409 80.3 119.1 -86.8 2.4 -61.9 5.2 -15.1 75 76 A D S S- 0 0 35 19,-0.2 22,-0.3 1,-0.1 -2,-0.2 -0.223 73.5 -97.6 -66.9 155.9 -61.7 3.0 -18.3 76 77 A S > - 0 0 25 1,-0.1 4,-2.3 19,-0.1 3,-0.4 -0.400 29.3-110.0 -72.3 157.8 -58.7 0.7 -18.6 77 78 A P H > S+ 0 0 8 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.905 120.3 54.7 -53.8 -40.0 -55.5 1.6 -20.7 78 79 A W H > S+ 0 0 192 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.884 109.9 45.5 -60.0 -42.3 -56.5 -1.0 -23.3 79 80 A C H > S+ 0 0 36 -3,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.856 114.2 48.9 -69.8 -36.8 -60.0 0.5 -23.7 80 81 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.784 106.7 56.6 -75.2 -26.4 -58.5 4.0 -23.9 81 82 A K H X S+ 0 0 28 -4,-2.3 4,-2.6 -63,-0.3 -2,-0.2 0.945 109.7 45.4 -67.9 -45.6 -55.9 2.9 -26.5 82 83 A K H X S+ 0 0 119 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.901 115.0 47.0 -61.8 -48.8 -58.8 1.6 -28.8 83 84 A F H X S+ 0 0 15 -4,-1.9 4,-1.8 2,-0.2 6,-0.2 0.912 113.4 49.0 -59.9 -45.6 -60.8 4.9 -28.2 84 85 A K H <>S+ 0 0 11 -4,-2.6 5,-2.3 1,-0.2 4,-0.4 0.923 115.9 44.1 -60.2 -46.6 -57.6 7.0 -28.9 85 86 A D H ><5S+ 0 0 40 -4,-2.6 3,-0.6 1,-0.2 -2,-0.2 0.892 113.1 49.2 -67.8 -41.7 -56.9 5.0 -32.1 86 87 A E H 3<5S+ 0 0 115 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.810 118.2 39.2 -67.4 -33.1 -60.4 5.0 -33.4 87 88 A N T 3<5S- 0 0 67 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.356 105.2-127.7-100.5 3.8 -60.9 8.7 -32.9 88 89 A R T < 5 - 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