==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 13-OCT-10 3P7X . COMPND 2 MOLECULE: PROBABLE THIOL PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR S.BHATTACHARYYA,D.DUTTA,A.K.GHOSH,A.K.DAS . 655 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27298.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 441 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 127 19.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 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 . 56 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 137 20.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 0 4 0 0 2 2 4 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 4 4 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 . 8 8 5 3 8 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 8 0 0 0 4 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 85 0, 0.0 5,-0.0 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0-173.7 17.7 48.9 14.6 2 0 A S + 0 0 133 1,-0.1 3,-0.1 3,-0.0 0, 0.0 0.781 360.0 23.7 -86.5 -29.3 20.3 47.0 12.6 3 1 A M S S+ 0 0 173 1,-0.4 2,-0.3 3,-0.1 -1,-0.1 0.757 137.2 9.2-104.1 -43.8 18.1 44.1 11.3 4 2 A T S S- 0 0 21 10,-0.1 -1,-0.4 1,-0.1 10,-0.2 -0.928 76.6-117.9-136.2 161.2 14.6 45.6 11.5 5 3 A E S S+ 0 0 97 -2,-0.3 2,-0.2 8,-0.1 9,-0.1 0.851 85.6 13.4 -76.9 -24.1 13.7 49.2 12.2 6 4 A I E -A 13 0A 6 7,-1.1 7,-2.1 -5,-0.0 2,-0.3 -0.770 60.0-132.6-142.1 171.5 11.6 48.7 15.5 7 5 A T E -Ab 12 149A 45 141,-2.4 143,-2.7 5,-0.2 2,-0.4 -0.932 7.2-153.3-125.0 157.0 10.7 46.4 18.3 8 6 A F E > S-A 11 0A 28 3,-2.6 3,-2.2 -2,-0.3 141,-0.0 -0.994 87.4 -14.0-129.3 126.4 7.3 45.4 19.9 9 7 A K T 3 S- 0 0 172 -2,-0.4 -1,-0.1 1,-0.3 140,-0.0 0.850 130.9 -57.0 45.6 36.3 7.5 44.4 23.6 10 8 A G T 3 S+ 0 0 55 1,-0.3 -1,-0.3 0, 0.0 139,-0.0 0.209 112.9 121.1 85.5 -17.4 11.2 44.1 23.0 11 9 A G E < S-A 8 0A 31 -3,-2.2 -3,-2.6 1,-0.1 -1,-0.3 -0.651 70.8-109.0 -81.0 133.8 10.9 41.6 20.1 12 10 A P E -A 7 0A 92 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.261 39.1-170.7 -58.4 143.6 12.3 42.6 16.7 13 11 A I E -A 6 0A 12 -7,-2.1 -7,-1.1 110,-0.0 2,-0.4 -0.997 18.4-132.2-139.8 138.6 9.7 43.4 14.1 14 12 A H - 0 0 84 -2,-0.3 109,-2.7 -10,-0.2 2,-0.5 -0.750 17.1-141.5 -88.3 128.2 10.0 44.1 10.4 15 13 A L E -C 122 0B 36 -2,-0.4 2,-0.3 107,-0.2 107,-0.2 -0.830 20.2-159.8 -86.8 136.0 8.2 47.1 9.0 16 14 A K E +C 121 0B 105 105,-2.5 105,-2.0 -2,-0.5 2,-0.2 -0.870 41.1 45.2-114.7 147.8 6.6 46.4 5.6 17 15 A G S S- 0 0 40 -2,-0.3 2,-0.3 102,-0.2 100,-0.2 -0.520 91.6 -28.2 121.4 176.1 5.5 48.9 2.9 18 16 A Q - 0 0 125 98,-3.1 2,-0.3 -2,-0.2 -2,-0.1 -0.451 61.5-123.5 -63.0 126.5 6.7 52.0 1.1 19 17 A Q - 0 0 109 -2,-0.3 2,-0.4 100,-0.1 100,-0.2 -0.548 27.1-167.1 -70.4 131.5 9.1 54.2 3.1 20 18 A I - 0 0 11 98,-0.5 2,-0.3 -2,-0.3 6,-0.0 -0.986 5.2-168.3-121.5 129.7 7.8 57.8 3.5 21 19 A N > - 0 0 72 -2,-0.4 3,-2.4 1,-0.1 120,-0.2 -0.790 36.8 -82.1-116.4 160.7 10.1 60.6 4.8 22 20 A E T 3 S+ 0 0 108 -2,-0.3 120,-0.2 1,-0.3 3,-0.1 -0.343 119.5 33.2 -59.0 130.4 9.6 64.1 6.0 23 21 A G T 3 S+ 0 0 45 118,-3.0 -1,-0.3 1,-0.5 119,-0.1 0.126 94.5 110.1 109.4 -22.9 9.4 66.3 2.9 24 22 A D S < S- 0 0 65 -3,-2.4 117,-3.0 117,-0.2 -1,-0.5 -0.338 75.5-103.0 -73.6 161.4 7.8 63.7 0.7 25 23 A F B -E 140 0C 73 115,-0.2 115,-0.2 -3,-0.1 114,-0.1 -0.742 41.0 -98.3 -83.0 144.0 4.2 64.0 -0.4 26 24 A A - 0 0 2 113,-3.6 -1,-0.1 -2,-0.4 2,-0.1 -0.328 36.0-133.2 -58.1 125.3 1.5 62.0 1.3 27 25 A P - 0 0 28 0, 0.0 -1,-0.1 0, 0.0 235,-0.1 -0.390 26.7-103.5 -70.6 156.8 0.5 58.8 -0.6 28 26 A D - 0 0 47 -2,-0.1 2,-0.3 12,-0.1 233,-0.1 -0.201 39.9-172.5 -64.3 169.4 -3.1 58.0 -1.0 29 27 A F - 0 0 3 2,-0.0 12,-0.8 88,-0.0 2,-0.4 -0.971 19.7-144.4-159.3 154.9 -4.9 55.3 1.1 30 28 A T E +F 40 0D 49 -2,-0.3 83,-0.4 10,-0.2 84,-0.3 -0.976 33.3 155.2-127.4 119.5 -8.2 53.6 1.3 31 29 A V E -F 39 0D 3 8,-2.6 8,-2.5 -2,-0.4 2,-0.4 -0.660 37.5-105.9-132.1 179.0 -9.6 52.7 4.7 32 30 A L E -FG 38 107D 8 75,-2.1 75,-2.8 6,-0.2 6,-0.2 -0.948 20.2-139.9-119.5 136.1 -13.0 52.1 6.3 33 31 A D > - 0 0 36 4,-2.9 3,-2.3 -2,-0.4 73,-0.1 -0.203 46.3 -84.9 -82.3-179.1 -15.0 54.4 8.6 34 32 A N T 3 S+ 0 0 33 71,-0.3 58,-0.2 1,-0.3 -1,-0.1 0.665 132.1 48.2 -63.6 -12.6 -17.0 53.0 11.6 35 33 A D T 3 S- 0 0 106 2,-0.1 -1,-0.3 57,-0.0 -2,-0.0 0.120 123.1-102.0-111.4 15.4 -19.9 52.2 9.3 36 34 A L S < S+ 0 0 50 -3,-2.3 2,-0.2 1,-0.2 -2,-0.1 0.573 72.1 146.3 70.5 11.6 -17.8 50.4 6.6 37 35 A N - 0 0 93 1,-0.1 -4,-2.9 -5,-0.0 -1,-0.2 -0.603 55.4-111.1 -72.1 141.6 -17.8 53.5 4.2 38 36 A Q E -F 32 0D 143 -2,-0.2 2,-0.4 -6,-0.2 -6,-0.2 -0.524 36.4-170.9 -71.8 142.1 -14.7 53.8 2.2 39 37 A V E +F 31 0D 12 -8,-2.5 -8,-2.6 -2,-0.2 2,-0.3 -0.991 6.1 178.2-133.2 137.7 -12.6 56.8 3.2 40 38 A T E > -F 30 0D 22 -2,-0.4 3,-1.5 -10,-0.2 4,-0.3 -0.818 46.5 -89.1-133.5 178.9 -9.5 58.1 1.3 41 39 A L G > S+ 0 0 2 -12,-0.8 3,-2.2 1,-0.3 220,-0.1 0.884 120.0 62.6 -53.4 -44.2 -7.0 60.9 1.5 42 40 A A G > S+ 0 0 30 218,-0.4 3,-1.9 1,-0.3 -1,-0.3 0.682 84.3 75.1 -61.8 -26.9 -9.2 63.2 -0.7 43 41 A D G < S+ 0 0 98 -3,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.721 101.2 44.9 -58.5 -17.8 -12.0 63.2 1.9 44 42 A Y G X S+ 0 0 32 -3,-2.2 3,-1.7 -4,-0.3 -1,-0.3 0.065 84.3 157.1-111.8 24.4 -9.8 65.6 3.9 45 43 A A T < + 0 0 31 -3,-1.9 219,-0.2 1,-0.2 3,-0.1 -0.213 63.4 20.0 -52.0 132.4 -8.8 67.8 1.0 46 44 A G T 3 S+ 0 0 33 91,-0.6 2,-0.3 217,-0.5 -1,-0.2 0.397 104.4 102.3 90.7 -1.5 -7.7 71.3 2.0 47 45 A K S < S- 0 0 99 -3,-1.7 -1,-0.3 89,-0.2 2,-0.2 -0.833 71.4-120.2-117.2 149.1 -6.9 70.5 5.6 48 46 A K - 0 0 20 29,-0.4 31,-2.4 -2,-0.3 2,-0.4 -0.582 37.0-150.9 -76.4 149.1 -3.8 69.9 7.7 49 47 A K E -hI 79 135D 1 86,-2.7 86,-2.5 -2,-0.2 2,-0.6 -0.988 22.3-160.4-129.2 137.3 -3.8 66.4 9.3 50 48 A L E -hI 80 134D 0 29,-2.7 31,-3.0 -2,-0.4 2,-0.7 -0.985 21.8-164.4-106.6 112.0 -2.4 64.9 12.4 51 49 A I E -hI 81 133D 0 82,-3.3 82,-2.3 -2,-0.6 2,-0.6 -0.900 3.8-168.6-104.3 110.4 -2.4 61.1 11.6 52 50 A S E -hI 82 132D 0 29,-3.1 31,-1.9 -2,-0.7 2,-0.5 -0.887 6.6-161.4 -97.3 117.0 -1.9 59.0 14.8 53 51 A V E -hI 83 131D 0 78,-3.8 78,-1.8 -2,-0.6 31,-0.2 -0.886 11.9-176.8-108.8 129.2 -1.3 55.4 13.9 54 52 A V - 0 0 0 29,-2.1 31,-0.5 -2,-0.5 74,-0.4 -0.959 36.1-133.9-130.0 143.8 -1.8 52.7 16.6 55 53 A P S S- 0 0 2 0, 0.0 30,-0.4 0, 0.0 73,-0.3 0.917 93.1 -19.3 -55.5 -43.1 -1.3 48.9 17.0 56 54 A S > - 0 0 0 28,-0.1 3,-2.0 71,-0.1 6,-0.4 -0.765 45.2-145.6-170.8 122.2 -4.8 48.6 18.7 57 55 A I T 3 S+ 0 0 0 1,-0.3 -1,-0.0 -2,-0.2 9,-0.0 0.527 99.8 73.3 -67.3 -4.8 -7.1 51.1 20.4 58 56 A D T 3 S+ 0 0 30 4,-0.1 2,-0.3 5,-0.0 -1,-0.3 0.238 85.8 80.6 -92.4 9.7 -8.1 48.1 22.6 59 57 A T S <> S- 0 0 37 -3,-2.0 4,-2.2 1,-0.1 5,-0.2 -0.853 88.7-118.7-108.7 157.2 -4.7 48.4 24.4 60 58 A G H > S+ 0 0 49 -2,-0.3 4,-2.0 2,-0.2 5,-0.2 0.848 108.8 48.7 -64.0 -43.1 -3.9 51.0 27.1 61 59 A V H > S+ 0 0 35 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.962 114.2 45.3 -63.0 -48.8 -1.1 52.9 25.3 62 60 A C H > S+ 0 0 0 -6,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.857 110.8 54.7 -59.1 -44.2 -3.1 53.3 22.0 63 61 A D H X S+ 0 0 42 -4,-2.2 4,-2.4 -7,-0.3 -1,-0.2 0.955 111.5 43.8 -53.9 -51.4 -6.2 54.4 24.0 64 62 A Q H X S+ 0 0 115 -4,-2.0 4,-3.0 1,-0.2 5,-0.2 0.892 112.0 53.3 -64.0 -40.4 -4.3 57.2 25.8 65 63 A Q H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 5,-0.3 0.903 109.9 48.2 -61.0 -44.0 -2.5 58.3 22.5 66 64 A T H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.946 114.6 46.0 -63.5 -46.7 -5.9 58.6 20.8 67 65 A R H X S+ 0 0 106 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.909 113.9 47.3 -59.3 -45.9 -7.4 60.6 23.7 68 66 A K H X S+ 0 0 74 -4,-3.0 4,-3.2 2,-0.2 5,-0.3 0.934 112.4 47.0 -72.0 -44.6 -4.4 62.9 24.1 69 67 A F H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.931 115.5 47.7 -64.1 -39.4 -3.9 63.9 20.4 70 68 A N H < S+ 0 0 13 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.833 116.7 42.4 -68.4 -32.8 -7.7 64.5 20.1 71 69 A S H < S+ 0 0 95 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.886 120.2 40.2 -77.9 -38.0 -7.8 66.6 23.2 72 70 A D H < S+ 0 0 80 -4,-3.2 2,-0.3 -5,-0.2 -2,-0.2 0.716 97.8 82.4 -90.1 -23.2 -4.5 68.6 22.6 73 71 A A S < S- 0 0 8 -4,-2.1 2,-0.5 -5,-0.3 7,-0.1 -0.627 86.2-113.8 -88.8 137.2 -4.8 69.3 18.9 74 72 A S > - 0 0 46 -2,-0.3 4,-0.8 1,-0.2 -2,-0.1 -0.620 28.9-175.4 -73.4 119.6 -6.9 72.2 17.7 75 73 A K T 4 S+ 0 0 79 -2,-0.5 -1,-0.2 2,-0.2 5,-0.1 0.494 83.2 66.8 -91.1 -11.5 -9.8 70.6 15.7 76 74 A E T 4 S+ 0 0 158 1,-0.1 -1,-0.2 -3,-0.1 -2,-0.1 0.793 107.5 43.7 -67.0 -29.0 -11.1 74.0 14.8 77 75 A E T 4 S- 0 0 109 1,-0.1 -29,-0.4 -30,-0.0 2,-0.2 0.781 125.4 -29.5 -92.3 -34.2 -7.8 74.1 12.7 78 76 A G S < S- 0 0 5 -4,-0.8 2,-0.4 -31,-0.1 -29,-0.2 -0.793 74.7 -65.9-164.6-154.9 -7.4 70.8 10.9 79 77 A I E -h 49 0D 27 -31,-2.4 -29,-2.7 -2,-0.2 2,-0.6 -0.891 25.6-155.1-126.4 131.9 -8.2 67.1 11.2 80 78 A V E -h 50 0D 2 -2,-0.4 24,-0.6 -31,-0.2 2,-0.4 -0.954 20.5-169.0-107.8 117.3 -6.9 64.5 13.7 81 79 A L E -hj 51 104D 1 -31,-3.0 -29,-3.1 -2,-0.6 2,-0.5 -0.893 12.5-161.4-110.3 136.8 -7.1 60.9 12.2 82 80 A T E -hj 52 105D 0 22,-1.3 24,-2.7 -2,-0.4 2,-0.4 -0.968 15.3-177.6-113.8 128.9 -6.6 57.6 14.1 83 81 A I E +hj 53 106D 0 -31,-1.9 -29,-2.1 -2,-0.5 2,-0.3 -0.979 13.2 142.6-131.7 131.0 -5.8 54.7 11.9 84 82 A S E - j 0 107D 0 22,-1.5 24,-3.1 -2,-0.4 25,-0.4 -0.934 58.3-104.8-151.0 172.0 -5.3 51.0 13.0 85 83 A A S S+ 0 0 1 -31,-0.5 22,-0.1 -30,-0.4 -29,-0.1 0.211 75.7 124.8 -85.1 9.4 -6.0 47.4 12.0 86 84 A D S S- 0 0 0 20,-0.2 23,-0.6 1,-0.1 -2,-0.2 -0.436 75.1-102.5 -58.2 151.3 -8.8 47.1 14.6 87 85 A L >> - 0 0 5 1,-0.1 4,-1.6 21,-0.1 3,-0.8 -0.452 31.6-110.2 -67.3 153.7 -12.0 46.0 12.8 88 86 A P H 3> S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.879 119.1 62.0 -54.6 -34.4 -14.4 48.9 12.2 89 87 A F H 3> S+ 0 0 27 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.885 102.3 47.1 -62.4 -35.5 -16.6 47.3 14.8 90 88 A A H <> S+ 0 0 2 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.871 112.8 50.3 -72.7 -35.6 -14.0 47.6 17.6 91 89 A Q H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.921 111.7 48.0 -67.2 -43.8 -13.4 51.3 16.7 92 90 A K H X S+ 0 0 103 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.906 113.1 46.4 -59.6 -51.1 -17.1 52.1 16.7 93 91 A R H X S+ 0 0 41 -4,-2.3 4,-2.6 -5,-0.2 5,-0.3 0.894 110.4 54.9 -62.1 -38.8 -17.6 50.4 20.1 94 92 A W H X S+ 0 0 16 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.960 109.1 47.0 -60.4 -50.6 -14.5 52.2 21.5 95 93 A C H X>S+ 0 0 12 -4,-2.4 5,-2.3 1,-0.2 4,-0.8 0.919 112.5 50.6 -57.6 -41.1 -15.9 55.6 20.5 96 94 A A H ><5S+ 0 0 79 -4,-2.1 3,-0.6 1,-0.2 -2,-0.2 0.933 113.0 43.7 -65.2 -49.8 -19.3 54.8 22.1 97 95 A S H 3<5S+ 0 0 101 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.810 113.2 51.8 -58.4 -37.4 -17.9 53.6 25.4 98 96 A A H 3<5S- 0 0 23 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.679 105.5-133.1 -76.8 -14.8 -15.6 56.5 25.6 99 97 A G T <<5 + 0 0 54 -4,-0.8 2,-0.6 -3,-0.6 -3,-0.2 0.905 61.8 138.5 63.1 37.7 -18.6 58.8 24.9 100 98 A L < + 0 0 40 -5,-2.3 3,-0.4 -6,-0.2 -1,-0.2 -0.904 18.6 161.6-115.4 96.2 -16.4 60.5 22.3 101 99 A D S S+ 0 0 158 -2,-0.6 -1,-0.1 1,-0.2 -5,-0.1 0.324 70.2 64.2 -99.7 8.7 -18.5 61.2 19.2 102 100 A N S S+ 0 0 91 -7,-0.1 2,-0.6 2,-0.0 -1,-0.2 0.194 80.6 100.8-101.3 2.3 -16.0 63.8 17.8 103 101 A V - 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