==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-JUN-11 3ZRE . COMPND 2 MOLECULE: THIOL PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PSEUDOTUBERCULOSIS; . AUTHOR M.GABRIELSEN,C.E.ZETTERSTROM,D.WANG,M.ELOFSSON,A.J.ROE . 165 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7602.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 108 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 15 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 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 . 2 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 2 1.2 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 . 15 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 1 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 1 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 PARALLEL BRIDGES PER LADDER . 4 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 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 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 0 A T 0 0 184 0, 0.0 2,-0.1 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0 79.4 7.1 13.7 -25.6 2 1 A M - 0 0 122 16,-0.0 15,-1.2 1,-0.0 2,-0.3 -0.378 360.0-154.8 -82.5 166.4 8.5 16.5 -23.4 3 2 A T E -A 16 0A 98 13,-0.2 2,-0.3 -2,-0.1 13,-0.2 -0.928 11.2-164.1-134.2 173.5 10.4 16.0 -20.1 4 3 A Q E -A 15 0A 34 11,-0.5 11,-1.7 -2,-0.3 2,-0.4 -0.904 21.4-128.1-139.9 160.9 11.2 17.7 -16.9 5 4 A T E +A 14 0A 74 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.967 28.0 168.0-117.8 133.8 13.8 16.9 -14.3 6 5 A V E -A 13 0A 2 7,-1.5 7,-2.5 -2,-0.4 2,-0.4 -0.768 25.6-123.6-125.5-178.7 13.3 16.4 -10.6 7 6 A H E -Ab 12 153A 48 145,-1.8 147,-3.2 -2,-0.3 2,-0.7 -0.962 11.3-142.9-136.6 143.9 15.7 15.0 -8.1 8 7 A F S S- 0 0 40 3,-0.7 2,-0.7 -2,-0.4 145,-0.1 -0.910 94.7 -45.6 -99.5 100.2 16.0 12.2 -5.5 9 8 A Q S S- 0 0 148 -2,-0.7 2,-0.3 2,-0.0 147,-0.1 -0.770 133.8 -20.4 65.4-113.2 18.0 14.3 -2.9 10 9 A G S S+ 0 0 43 -2,-0.7 -2,-0.1 143,-0.1 -3,-0.1 -0.712 110.7 105.4 -93.8 166.5 20.2 15.5 -5.7 11 10 A N - 0 0 116 -2,-0.3 -3,-0.7 -4,-0.1 2,-0.4 0.004 68.6-103.5 124.9 128.0 20.0 13.2 -8.7 12 11 A P E +A 7 0A 82 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.639 36.5 176.8 -86.5 126.5 18.3 13.6 -12.1 13 12 A V E -A 6 0A 14 -7,-2.5 -7,-1.5 -2,-0.4 2,-0.1 -0.960 25.4-129.5-132.5 121.5 15.0 11.8 -12.8 14 13 A S E -A 5 0A 21 -2,-0.4 110,-2.2 -9,-0.2 111,-0.7 -0.366 19.0-167.1 -67.4 134.7 13.0 12.1 -16.0 15 14 A V E -AC 4 123A 0 -11,-1.7 -11,-0.5 108,-0.2 108,-0.2 -0.953 21.5-126.1-128.9 108.9 9.3 12.8 -15.6 16 15 A A E +A 3 0A 20 106,-1.8 106,-0.4 -2,-0.5 -13,-0.2 -0.085 69.3 3.7 -56.8 151.4 7.1 12.4 -18.7 17 16 A G S S- 0 0 14 -15,-1.2 2,-0.3 103,-0.1 -2,-0.1 -0.296 87.4 -82.9 77.7-161.9 4.9 15.3 -19.9 18 17 A K - 0 0 52 99,-0.4 103,-0.1 -2,-0.1 102,-0.1 -0.972 40.9-107.8-139.9 142.5 4.7 18.8 -18.5 19 18 A L - 0 0 14 -2,-0.3 101,-0.2 101,-0.3 100,-0.1 -0.506 42.4-102.7 -66.6 131.7 2.6 19.9 -15.4 20 19 A P - 0 0 17 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.253 47.5-156.3 -53.3 143.9 -0.5 22.0 -16.3 21 20 A Q > - 0 0 132 1,-0.1 3,-1.3 4,-0.1 124,-0.3 -0.696 31.2 -53.7-125.4 172.8 0.3 25.6 -15.5 22 21 A I T 3 S+ 0 0 126 1,-0.3 2,-0.2 -2,-0.2 124,-0.2 -0.197 125.3 21.1 -55.7 130.9 -1.6 28.9 -14.7 23 22 A G T 3 S+ 0 0 53 122,-1.4 -1,-0.3 1,-0.4 122,-0.1 -0.491 97.7 116.5 106.7 -56.8 -4.2 29.6 -17.4 24 23 A D < - 0 0 77 -3,-1.3 121,-2.9 -2,-0.2 2,-0.5 0.067 67.2-125.3 -52.3 145.5 -4.3 26.0 -18.7 25 24 A K B -D 144 0B 130 119,-0.2 2,-0.3 -3,-0.1 119,-0.2 -0.839 31.0-127.0 -85.5 129.2 -7.5 23.9 -18.5 26 25 A A - 0 0 0 117,-3.4 93,-0.1 -2,-0.5 3,-0.1 -0.611 26.4-109.4 -79.6 138.3 -6.6 20.7 -16.6 27 26 A K - 0 0 47 91,-0.3 -1,-0.1 -2,-0.3 14,-0.1 -0.348 34.7-107.6 -67.4 143.3 -7.5 17.5 -18.4 28 27 A D - 0 0 83 13,-0.1 2,-0.3 12,-0.1 -1,-0.1 -0.135 43.4-169.0 -53.9 167.4 -10.4 15.6 -16.9 29 28 A F - 0 0 11 -3,-0.1 12,-2.0 2,-0.0 2,-0.4 -0.979 20.9-147.8-158.3 151.2 -9.3 12.3 -15.2 30 29 A T E +E 40 0C 62 -2,-0.3 10,-0.2 10,-0.2 2,-0.2 -0.998 27.3 165.6-124.3 129.3 -10.8 9.2 -13.7 31 30 A L E -E 39 0C 0 8,-2.6 8,-3.1 -2,-0.4 2,-0.4 -0.768 38.0 -88.9-133.8 177.2 -9.1 7.5 -10.7 32 31 A V E -EF 38 108C 0 76,-2.7 76,-3.7 79,-0.4 6,-0.2 -0.835 34.7-152.8-105.4 131.6 -10.1 4.8 -8.1 33 32 A A > - 0 0 10 4,-2.8 3,-2.6 -2,-0.4 74,-0.1 -0.373 35.7 -92.3 -95.7 169.8 -11.8 5.6 -4.7 34 33 A K T 3 S+ 0 0 149 72,-0.3 59,-0.1 1,-0.3 73,-0.1 0.764 126.6 50.4 -57.2 -32.8 -11.7 3.7 -1.4 35 34 A D T 3 S- 0 0 109 2,-0.1 -1,-0.3 54,-0.0 3,-0.1 0.246 120.7-109.4 -90.8 16.3 -14.8 1.7 -2.2 36 35 A L S < S+ 0 0 79 -3,-2.6 2,-0.2 1,-0.3 -2,-0.1 0.474 75.8 135.1 69.2 4.4 -13.2 0.7 -5.5 37 36 A S - 0 0 47 1,-0.1 -4,-2.8 -5,-0.0 2,-0.3 -0.503 60.9-112.0 -71.4 153.1 -15.7 2.9 -7.6 38 37 A D E -E 32 0C 86 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.2 -0.711 33.9-164.3 -85.7 140.2 -14.2 5.0 -10.4 39 38 A V E -E 31 0C 32 -8,-3.1 -8,-2.6 -2,-0.3 2,-0.3 -0.993 2.3-154.1-134.3 135.8 -14.3 8.8 -9.7 40 39 A A E > -E 30 0C 19 -2,-0.4 3,-3.1 -10,-0.2 4,-0.3 -0.821 27.6-124.2-115.9 146.8 -13.9 11.6 -12.2 41 40 A L G > S+ 0 0 0 -12,-2.0 3,-2.6 -2,-0.3 -1,-0.1 0.874 111.2 69.7 -49.2 -37.1 -12.7 15.2 -11.8 42 41 A S G > S+ 0 0 71 -13,-0.3 3,-0.8 1,-0.3 -1,-0.3 0.634 84.2 68.2 -56.3 -20.3 -16.0 16.0 -13.5 43 42 A S G < S+ 0 0 73 -3,-3.1 -1,-0.3 1,-0.2 -2,-0.2 0.608 97.3 54.3 -77.7 -12.9 -17.9 14.9 -10.4 44 43 A F G X S+ 0 0 24 -3,-2.6 3,-2.6 -4,-0.3 -1,-0.2 0.151 74.7 152.6-105.8 13.9 -16.4 17.9 -8.5 45 44 A A T < S+ 0 0 70 -3,-0.8 97,-0.2 1,-0.3 96,-0.1 -0.203 70.5 18.1 -39.8 126.8 -17.6 20.6 -11.0 46 45 A G T 3 S+ 0 0 44 95,-2.1 2,-0.4 1,-0.3 -1,-0.3 0.419 105.8 95.5 79.0 -1.2 -18.1 23.9 -9.1 47 46 A K S < S- 0 0 96 -3,-2.6 -1,-0.3 93,-0.2 32,-0.2 -0.873 79.0-122.3-105.9 152.9 -16.0 22.9 -6.1 48 47 A R E -g 79 0C 88 30,-3.0 32,-1.7 -2,-0.4 2,-0.4 -0.323 30.8-141.2 -84.9 173.5 -12.4 24.0 -6.2 49 48 A K E -gH 80 139C 0 90,-2.4 90,-2.4 30,-0.2 2,-0.5 -0.985 18.5-162.4-144.0 132.6 -9.8 21.2 -6.0 50 49 A V E -gH 81 138C 5 30,-2.5 32,-3.2 -2,-0.4 2,-0.7 -0.976 15.8-162.4-105.9 128.7 -6.4 20.6 -4.4 51 50 A L E -gH 82 137C 0 86,-3.5 86,-1.9 -2,-0.5 2,-0.6 -0.933 6.3-173.4-112.4 116.8 -4.5 17.7 -6.0 52 51 A N E -gH 83 136C 0 30,-2.8 32,-3.8 -2,-0.7 2,-0.4 -0.971 9.5-178.0-115.1 119.8 -1.8 16.5 -3.9 53 52 A I E +gH 84 135C 0 82,-2.6 82,-3.2 -2,-0.6 32,-0.2 -0.985 8.6 165.0-128.8 125.8 0.0 13.9 -5.9 54 53 A F E -g 85 0C 0 30,-1.5 32,-0.7 -2,-0.4 78,-0.3 -0.966 47.4-108.7-151.7 152.6 2.9 12.1 -4.3 55 54 A P S S- 0 0 9 0, 0.0 31,-0.8 0, 0.0 77,-0.4 0.948 94.6 -19.2 -49.9 -64.3 5.1 9.0 -4.9 56 55 A S > - 0 0 26 30,-0.1 3,-0.9 29,-0.1 6,-0.3 -0.923 45.1-141.8-152.1 123.4 3.6 6.9 -2.1 57 56 A I T 3 S+ 0 0 0 -2,-0.3 3,-0.1 1,-0.3 4,-0.1 -0.413 102.4 61.5 -49.9 154.8 1.7 7.5 1.1 58 57 A D T 3 S+ 0 0 101 1,-0.4 2,-0.4 2,-0.1 -1,-0.3 0.452 91.7 95.2 86.9 -4.9 3.5 4.9 3.2 59 58 A T S <> S- 0 0 62 -3,-0.9 4,-2.5 1,-0.1 -1,-0.4 -0.961 86.4-115.7-124.2 143.7 6.5 7.1 2.5 60 59 A G H > S+ 0 0 61 -2,-0.4 4,-1.8 1,-0.2 3,-0.4 0.878 105.5 31.7 -47.5 -74.3 7.6 9.7 4.9 61 60 A V H > S+ 0 0 45 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.804 118.3 57.4 -59.7 -31.7 7.2 13.2 3.4 62 61 A C H > S+ 0 0 0 -6,-0.3 4,-1.4 2,-0.2 -1,-0.2 0.891 105.1 51.0 -62.9 -43.9 4.2 12.0 1.4 63 62 A A H X S+ 0 0 13 -4,-2.5 4,-2.3 -3,-0.4 3,-0.2 0.921 107.2 52.7 -57.8 -46.8 2.4 10.9 4.6 64 63 A A H X S+ 0 0 25 -4,-1.8 4,-2.6 1,-0.2 5,-0.3 0.906 105.1 58.4 -53.1 -47.3 3.1 14.4 6.1 65 64 A S H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.907 108.0 44.8 -39.7 -55.4 1.5 15.8 2.9 66 65 A V H X S+ 0 0 0 -4,-1.4 4,-1.8 -3,-0.2 -2,-0.2 0.879 112.2 48.5 -73.1 -42.8 -1.7 14.0 3.7 67 66 A R H X S+ 0 0 115 -4,-2.3 4,-2.2 2,-0.2 5,-0.2 0.975 114.7 47.2 -55.7 -56.9 -1.9 14.8 7.4 68 67 A K H X S+ 0 0 97 -4,-2.6 4,-3.4 1,-0.2 -2,-0.2 0.884 112.6 45.9 -52.8 -53.2 -1.3 18.5 6.7 69 68 A F H X S+ 0 0 7 -4,-2.4 4,-1.3 -5,-0.3 -1,-0.2 0.867 112.5 53.9 -63.4 -34.1 -3.8 18.9 3.8 70 69 A N H < S+ 0 0 13 -4,-1.8 4,-0.3 -5,-0.2 -2,-0.2 0.882 114.1 40.5 -63.3 -38.3 -6.3 17.0 5.9 71 70 A Q H >X S+ 0 0 69 -4,-2.2 3,-0.9 1,-0.2 4,-0.7 0.893 117.6 48.1 -77.7 -38.2 -5.8 19.4 8.8 72 71 A L H 3< S+ 0 0 61 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.666 99.3 73.4 -72.4 -17.0 -5.7 22.3 6.3 73 72 A A T >< S+ 0 0 20 -4,-1.3 3,-0.5 -5,-0.2 -1,-0.2 0.653 91.3 52.4 -72.9 -22.8 -8.9 20.9 4.7 74 73 A G T <4 S+ 0 0 57 -3,-0.9 2,-0.9 -4,-0.3 -1,-0.2 0.904 102.6 58.0 -77.3 -43.4 -11.2 21.9 7.5 75 74 A E T 3< S+ 0 0 88 -4,-0.7 2,-0.3 2,-0.1 -1,-0.2 -0.017 97.3 106.4 -73.6 32.9 -10.0 25.6 7.5 76 75 A L < - 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0 0 82 20,-0.1 4,-2.1 1,-0.1 3,-0.3 -0.375 32.6-112.0 -72.4 167.3 -3.5 1.0 -4.2 89 88 A P H > S+ 0 0 0 0, 0.0 4,-3.3 0, 0.0 5,-0.2 0.898 113.0 63.7 -69.8 -36.4 -6.6 2.2 -2.5 90 89 A F H > S+ 0 0 125 1,-0.3 4,-2.2 2,-0.2 5,-0.1 0.823 107.9 41.9 -57.5 -41.5 -6.3 -0.3 0.3 91 90 A A H > S+ 0 0 23 -3,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.863 112.3 53.3 -68.9 -46.7 -3.1 1.3 1.5 92 91 A Q H X S+ 0 0 0 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.945 113.5 45.6 -50.4 -41.1 -4.5 4.7 0.9 93 92 A S H X S+ 0 0 40 -4,-3.3 4,-2.2 1,-0.2 -2,-0.2 0.871 110.7 50.1 -76.8 -40.9 -7.5 3.6 3.1 94 93 A R H X S+ 0 0 137 -4,-2.2 4,-2.4 -5,-0.2 5,-0.2 0.907 109.5 53.5 -62.2 -40.6 -5.4 1.9 5.9 95 94 A F H X S+ 0 0 15 -4,-2.5 4,-1.0 1,-0.2 -2,-0.2 0.942 114.7 38.8 -58.0 -47.7 -3.2 5.0 6.2 96 95 A C H <>S+ 0 0 18 -4,-1.7 5,-2.7 -5,-0.2 4,-0.4 0.777 115.2 52.8 -72.6 -36.2 -6.2 7.3 6.7 97 96 A G H <5S+ 0 0 63 -4,-2.2 3,-0.3 3,-0.2 -1,-0.2 0.861 111.0 47.7 -66.3 -38.5 -8.1 4.9 8.9 98 97 A A H <5S+ 0 0 57 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.705 117.8 42.0 -73.3 -22.9 -5.1 4.5 11.2 99 98 A E T <5S- 0 0 86 -4,-1.0 -1,-0.2 -5,-0.2 -2,-0.2 0.423 106.7-123.5-107.0 5.7 -4.6 8.2 11.4 100 99 A G T 5 + 0 0 57 -4,-0.4 2,-0.7 -3,-0.3 -3,-0.2 0.915 52.9 159.9 56.3 45.5 -8.2 9.1 11.7 101 100 A L < + 0 0 22 -5,-2.7 -1,-0.2 1,-0.1 -2,-0.1 -0.884 4.9 154.2-110.0 107.6 -8.0 11.4 8.6 102 101 A S + 0 0 103 -2,-0.7 -1,-0.1 -3,-0.1 -2,-0.0 0.451 55.1 70.5-115.4 -11.9 -11.5 12.0 7.3 103 102 A N S S+ 0 0 90 2,-0.0 -22,-0.2 -23,-0.0 -33,-0.1 0.990 86.6 72.5 -77.1 -59.6 -11.4 15.3 5.4 104 103 A V S S- 0 0 14 -38,-0.2 2,-0.5 -24,-0.1 -22,-0.2 0.119 72.1-135.4 -53.8 153.2 -9.3 14.2 2.4 105 104 A I E - 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