==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 20-NOV-04 1Y25 . COMPND 2 MOLECULE: PROBABLE THIOL PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.STEHR,B.HOFFMANN,T.JGER,M.SINGH,H.J.HECHT . 330 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13777.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 229 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 60 18.2 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 . 2 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 . 24 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 19.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 0 0 0 1 1 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 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 0 PARALLEL BRIDGES PER LADDER . 8 0 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 0 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 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 H 0 0 112 0, 0.0 15,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 152.7 23.7 -16.2 -4.0 2 2 A S - 0 0 18 13,-2.2 11,-2.3 114,-0.3 2,-0.3 -0.407 360.0-145.0-101.6 165.8 25.9 -18.9 -5.4 3 3 A Q E +A 12 0A 130 9,-0.2 2,-0.2 -2,-0.1 9,-0.2 -0.986 18.2 167.2-137.9 138.9 25.5 -21.9 -7.7 4 4 A I E -A 11 0A 8 7,-2.3 7,-3.3 -2,-0.3 2,-0.3 -0.771 30.0-113.1-134.8 174.8 27.0 -25.4 -7.8 5 5 A T E -Ab 10 149A 43 143,-2.1 145,-2.7 5,-0.2 2,-0.4 -0.897 10.0-156.7-115.1 148.2 26.2 -28.7 -9.7 6 6 A L E > S-A 9 0A 22 3,-2.4 3,-2.1 -2,-0.3 143,-0.0 -0.967 87.8 -24.3-118.7 113.2 24.9 -32.0 -8.4 7 7 A R T 3 S- 0 0 173 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.922 131.1 -47.8 47.1 48.0 25.9 -34.8 -10.9 8 8 A G T 3 S+ 0 0 53 1,-0.2 2,-0.5 0, 0.0 -1,-0.3 0.230 114.1 122.7 85.4 -13.0 26.0 -32.1 -13.6 9 9 A N E < -A 6 0A 118 -3,-2.1 -3,-2.4 1,-0.1 -1,-0.2 -0.729 66.9-113.8 -95.8 129.5 22.6 -30.6 -12.6 10 10 A A E +A 5 0A 88 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.325 41.1 173.3 -60.9 127.6 22.5 -26.9 -11.6 11 11 A I E -A 4 0A 12 -7,-3.3 -7,-2.3 -2,-0.1 2,-0.4 -0.955 19.4-134.7-136.8 156.4 21.7 -26.2 -8.0 12 12 A N E -A 3 0A 41 -2,-0.3 108,-3.1 -9,-0.2 109,-0.8 -0.883 3.9-148.7-113.0 146.6 21.5 -23.1 -5.8 13 13 A T B -C 119 0B 2 -11,-2.3 106,-0.2 -2,-0.4 104,-0.2 -0.527 32.4-110.9-100.8 168.5 22.7 -22.2 -2.3 14 14 A V S S- 0 0 69 104,-2.1 2,-0.2 -2,-0.2 103,-0.2 0.720 84.4 -35.9 -76.9 -16.4 21.0 -19.7 -0.1 15 15 A G S S- 0 0 16 101,-1.2 -13,-2.2 103,-0.2 2,-0.3 -0.689 77.5 -55.3-170.1-143.7 23.7 -17.2 -0.3 16 16 A E - 0 0 64 -2,-0.2 101,-0.1 -15,-0.2 3,-0.1 -0.947 37.7-111.3-134.7 149.9 27.5 -16.6 -0.5 17 17 A L - 0 0 19 -2,-0.3 185,-2.0 99,-0.2 99,-0.1 -0.338 50.7 -96.0 -71.4 151.1 30.6 -17.5 1.4 18 18 A P B -d 202 0C 2 0, 0.0 185,-0.2 0, 0.0 2,-0.2 -0.468 43.9 -99.0 -73.6 144.1 32.3 -14.6 3.2 19 19 A A > - 0 0 0 183,-2.6 3,-2.4 182,-0.1 122,-0.4 -0.411 40.8-100.1 -55.9 134.1 35.2 -12.8 1.4 20 20 A V T 3 S+ 0 0 66 1,-0.2 178,-0.3 -2,-0.2 179,-0.2 -0.330 112.8 31.1 -48.9 129.1 38.8 -13.7 2.4 21 21 A G T 3 S+ 0 0 34 120,-3.4 -1,-0.2 1,-0.4 121,-0.1 0.062 97.8 104.9 101.1 -19.9 40.0 -10.9 4.7 22 22 A S S < S- 0 0 1 -3,-2.4 119,-3.2 1,-0.1 -1,-0.4 -0.460 86.0 -81.6 -87.4 158.7 36.6 -10.2 6.2 23 23 A P B -K 140 0D 19 0, 0.0 117,-0.3 0, 0.0 -1,-0.1 -0.470 49.1-114.2 -63.1 125.9 35.4 -11.4 9.8 24 24 A A - 0 0 18 115,-2.8 91,-0.1 -2,-0.2 111,-0.0 -0.388 36.8-102.4 -57.2 127.8 34.3 -15.0 9.8 25 25 A P - 0 0 13 0, 0.0 182,-0.1 0, 0.0 -1,-0.1 -0.395 43.2-115.8 -48.6 127.0 30.6 -15.2 10.6 26 26 A A - 0 0 51 -3,-0.1 2,-0.3 88,-0.0 88,-0.1 -0.338 39.5-173.1 -59.2 151.6 30.2 -16.3 14.2 27 27 A F - 0 0 10 -2,-0.1 12,-2.5 87,-0.0 2,-0.4 -0.996 29.5-158.4-148.8 156.2 28.6 -19.6 15.0 28 28 A T E +L 38 0E 64 -2,-0.3 83,-0.4 10,-0.2 2,-0.3 -0.962 27.6 172.4-120.7 140.6 27.3 -22.0 17.6 29 29 A L E -L 37 0E 1 8,-2.6 8,-2.7 -2,-0.4 2,-0.5 -0.881 33.3-102.8-136.0 173.0 27.1 -25.6 16.6 30 30 A T E -LM 36 105E 3 75,-2.6 75,-3.0 -2,-0.3 6,-0.2 -0.909 30.2-151.4-110.3 125.8 26.4 -28.9 18.4 31 31 A G > - 0 0 5 4,-1.9 3,-2.4 -2,-0.5 73,-0.1 -0.280 37.9 -90.7 -85.5 173.7 29.2 -31.3 19.4 32 32 A G T 3 S+ 0 0 22 71,-0.4 58,-0.1 1,-0.3 72,-0.1 0.715 128.0 52.8 -63.3 -22.5 28.9 -35.1 19.7 33 33 A D T 3 S- 0 0 134 57,-0.0 -1,-0.3 2,-0.0 3,-0.1 0.259 121.5-106.6 -94.2 8.4 28.0 -34.8 23.4 34 34 A L S < S+ 0 0 74 -3,-2.4 -2,-0.1 1,-0.2 2,-0.1 0.571 79.1 132.8 69.4 15.3 25.2 -32.3 22.6 35 35 A G - 0 0 23 1,-0.1 -4,-1.9 -5,-0.0 2,-0.5 -0.219 63.1 -88.3 -79.0 177.0 27.2 -29.4 23.9 36 36 A V E -L 30 0E 110 -6,-0.2 2,-0.5 -3,-0.1 -6,-0.2 -0.787 29.3-166.1 -92.2 124.2 27.8 -26.0 22.4 37 37 A I E -L 29 0E 11 -8,-2.7 -8,-2.6 -2,-0.5 2,-0.3 -0.951 18.5-167.7 -99.0 130.1 30.8 -25.4 20.0 38 38 A S E > -L 28 0E 26 -2,-0.5 3,-0.8 -10,-0.2 4,-0.3 -0.925 32.5-127.0-123.1 147.0 31.2 -21.7 19.6 39 39 A S G > S+ 0 0 25 -12,-2.5 3,-1.3 -2,-0.3 4,-0.2 0.796 107.6 66.6 -59.9 -30.7 33.3 -19.8 17.1 40 40 A D G > S+ 0 0 117 -13,-0.3 3,-2.5 1,-0.2 -1,-0.2 0.894 85.0 69.4 -56.0 -41.8 34.9 -18.0 20.0 41 41 A Q G < S+ 0 0 103 -3,-0.8 -1,-0.2 1,-0.3 -2,-0.2 0.659 100.1 50.0 -60.8 -9.9 36.6 -21.2 21.3 42 42 A F G X S+ 0 0 19 -3,-1.3 3,-2.0 -4,-0.3 -1,-0.3 0.438 76.5 123.7-103.1 -1.2 38.9 -21.1 18.2 43 43 A R T < + 0 0 209 -3,-2.5 95,-0.1 1,-0.3 94,-0.1 -0.343 69.8 36.6 -67.8 136.7 40.1 -17.5 18.4 44 44 A G T 3 S+ 0 0 57 93,-2.4 2,-0.3 1,-0.2 -1,-0.3 0.149 113.9 60.4 105.2 -17.7 43.9 -17.4 18.6 45 45 A K S < S- 0 0 104 -3,-2.0 -1,-0.2 92,-0.2 2,-0.2 -0.941 88.8-100.7-138.4 158.6 44.4 -20.3 16.2 46 46 A S - 0 0 18 -2,-0.3 31,-0.5 117,-0.2 2,-0.4 -0.542 37.1-166.4 -70.5 141.9 43.6 -21.1 12.6 47 47 A V E -N 135 0E 2 88,-2.6 88,-2.7 -2,-0.2 2,-0.5 -1.000 10.3-147.9-132.1 139.9 40.6 -23.4 12.2 48 48 A L E -No 134 78E 0 29,-2.6 31,-3.0 -2,-0.4 2,-0.7 -0.930 7.9-152.3-107.4 123.4 39.5 -25.3 9.0 49 49 A L E -No 133 79E 0 84,-3.1 84,-1.9 -2,-0.5 2,-0.8 -0.901 4.3-165.1 -97.0 110.8 35.8 -25.9 8.4 50 50 A N E -No 132 80E 0 29,-2.9 31,-2.2 -2,-0.7 2,-0.4 -0.900 17.5-171.7 -93.4 99.7 35.2 -28.9 6.4 51 51 A I E +No 131 81E 0 80,-2.5 80,-2.4 -2,-0.8 31,-0.2 -0.779 15.1 147.8-105.8 129.7 31.6 -28.4 5.4 52 52 A F - 0 0 0 29,-2.2 31,-0.4 -2,-0.4 76,-0.4 -0.984 55.4-100.0-155.5 166.3 29.6 -31.1 3.6 53 53 A P S S- 0 0 2 0, 0.0 30,-0.6 0, 0.0 75,-0.3 0.921 90.9 -30.3 -52.6 -54.6 26.2 -32.7 3.0 54 54 A S > - 0 0 19 28,-0.1 3,-1.2 29,-0.1 7,-0.3 -0.935 37.4-127.5-169.1 143.0 26.6 -35.8 5.3 55 55 A V T 3 S+ 0 0 7 -2,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.649 110.4 66.9 -60.8 -24.9 29.1 -38.3 6.9 56 56 A D T 3 S+ 0 0 94 4,-0.1 -1,-0.3 5,-0.0 33,-0.0 -0.034 87.2 79.0 -90.7 23.2 26.7 -40.9 5.6 57 57 A T S <> S- 0 0 41 -3,-1.2 4,-2.4 1,-0.0 5,-0.1 -0.943 84.6-123.2-124.2 146.4 27.5 -40.0 1.9 58 58 A P H > S+ 0 0 102 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.800 102.4 43.9 -68.5 -41.3 30.8 -41.3 0.4 59 59 A V H > S+ 0 0 35 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.878 116.8 50.2 -67.3 -44.0 32.7 -38.3 -0.9 60 60 A S H > S+ 0 0 0 -6,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.916 110.4 49.2 -56.0 -52.3 31.9 -36.5 2.3 61 61 A A H X S+ 0 0 5 -4,-2.4 4,-2.3 -7,-0.3 -2,-0.2 0.909 109.9 53.6 -57.0 -40.4 33.1 -39.5 4.4 62 62 A T H X S+ 0 0 42 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.886 105.1 52.5 -62.7 -39.1 36.3 -39.5 2.3 63 63 A S H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.873 109.1 50.5 -63.5 -40.0 37.0 -35.9 3.0 64 64 A V H X S+ 0 0 2 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.937 111.6 46.8 -63.0 -48.9 36.7 -36.6 6.8 65 65 A R H X S+ 0 0 94 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.873 114.0 48.9 -59.3 -41.4 39.1 -39.5 6.6 66 66 A T H X S+ 0 0 35 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.911 112.7 45.8 -71.3 -45.0 41.6 -37.5 4.5 67 67 A F H X S+ 0 0 0 -4,-2.6 4,-3.3 2,-0.2 5,-0.3 0.905 111.4 54.3 -61.8 -36.5 41.5 -34.4 6.8 68 68 A D H X S+ 0 0 20 -4,-2.3 4,-1.6 -5,-0.2 -2,-0.2 0.927 107.8 48.8 -59.8 -49.5 41.9 -36.7 9.8 69 69 A E H X S+ 0 0 122 -4,-1.9 4,-0.8 1,-0.2 -1,-0.2 0.925 118.8 39.5 -57.7 -45.6 44.9 -38.3 8.4 70 70 A R H X S+ 0 0 75 -4,-1.9 4,-1.7 1,-0.2 3,-0.3 0.891 114.5 49.3 -73.4 -42.5 46.5 -34.9 7.6 71 71 A A H X>S+ 0 0 1 -4,-3.3 4,-2.2 1,-0.2 5,-0.6 0.750 103.1 64.4 -71.8 -26.5 45.5 -32.9 10.7 72 72 A A H <5S+ 0 0 47 -4,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.890 106.3 42.8 -63.7 -39.4 46.8 -35.7 12.9 73 73 A A H <5S+ 0 0 89 -4,-0.8 -2,-0.2 -3,-0.3 -1,-0.2 0.931 124.9 31.8 -71.5 -53.3 50.3 -35.1 11.7 74 74 A S H <5S- 0 0 88 -4,-1.7 -2,-0.2 2,-0.0 -1,-0.2 0.707 101.0-128.9 -79.2 -20.1 50.4 -31.3 11.8 75 75 A G T <5 + 0 0 46 -4,-2.2 -3,-0.2 -5,-0.2 -4,-0.1 0.717 49.6 164.6 70.4 21.8 48.0 -31.1 14.8 76 76 A A < - 0 0 17 -5,-0.6 2,-0.7 -6,-0.2 -1,-0.2 -0.337 43.0-110.7 -62.8 146.2 45.9 -28.6 12.8 77 77 A T + 0 0 39 -31,-0.5 -29,-2.6 86,-0.1 2,-0.5 -0.781 40.0 178.0 -85.7 112.6 42.2 -27.9 14.1 78 78 A V E -op 48 101E 1 -2,-0.7 24,-2.3 22,-0.5 2,-0.5 -0.975 11.2-164.2-120.4 123.9 39.7 -29.4 11.6 79 79 A L E -op 49 102E 0 -31,-3.0 -29,-2.9 -2,-0.5 2,-0.8 -0.907 11.9-146.2-109.4 128.6 36.0 -29.1 12.3 80 80 A C E -op 50 103E 3 22,-2.8 24,-2.3 -2,-0.5 2,-0.4 -0.843 22.8-167.6-102.6 106.2 33.7 -31.3 10.3 81 81 A V E +op 51 104E 0 -31,-2.2 -29,-2.2 -2,-0.8 2,-0.3 -0.843 21.5 128.0-110.7 126.1 30.4 -29.4 9.7 82 82 A S E - p 0 105E 0 22,-1.5 24,-2.8 -2,-0.4 25,-0.3 -0.950 65.3-101.5-158.3 174.0 27.1 -30.7 8.4 83 83 A K S S+ 0 0 54 -30,-0.6 22,-0.1 -31,-0.4 -29,-0.1 0.297 78.6 124.7 -86.3 2.6 23.4 -31.0 9.0 84 84 A D S S- 0 0 15 20,-0.2 23,-0.5 1,-0.1 -2,-0.2 -0.333 73.2-106.3 -52.5 146.4 23.9 -34.5 10.3 85 85 A L >> - 0 0 87 1,-0.1 4,-1.3 21,-0.1 3,-0.9 -0.458 33.5-109.1 -68.3 154.6 22.6 -35.1 13.8 86 86 A P H 3> S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.798 116.0 62.3 -50.5 -38.0 25.4 -35.3 16.4 87 87 A F H 3> S+ 0 0 123 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.856 102.0 49.8 -63.6 -34.7 24.8 -39.0 16.9 88 88 A A H <> S+ 0 0 21 -3,-0.9 4,-2.0 2,-0.2 -1,-0.2 0.870 112.3 47.7 -66.0 -43.6 25.7 -39.8 13.2 89 89 A Q H X S+ 0 0 1 -4,-1.3 4,-2.4 2,-0.2 -2,-0.2 0.911 114.2 46.2 -63.4 -48.1 28.9 -37.8 13.3 90 90 A K H X S+ 0 0 137 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.846 112.6 49.2 -61.6 -44.6 29.9 -39.3 16.6 91 91 A R H X S+ 0 0 119 -4,-1.9 4,-2.8 -5,-0.2 5,-0.2 0.904 111.9 50.8 -61.0 -39.8 29.1 -42.9 15.4 92 92 A F H X S+ 0 0 5 -4,-2.0 4,-3.0 2,-0.2 6,-0.2 0.943 110.6 46.9 -62.8 -54.2 31.1 -42.2 12.2 93 93 A C H X>S+ 0 0 20 -4,-2.4 4,-1.6 1,-0.2 5,-1.4 0.885 116.4 45.7 -56.4 -38.8 34.2 -41.0 14.0 94 94 A G H <5S+ 0 0 61 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.892 112.7 48.0 -77.4 -38.5 34.0 -43.9 16.4 95 95 A A H <5S+ 0 0 73 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.941 122.4 37.2 -64.7 -39.6 33.4 -46.6 13.7 96 96 A E H <5S- 0 0 88 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.646 103.1-125.9 -90.1 -14.2 36.3 -45.2 11.7 97 97 A G T <5 + 0 0 50 -4,-1.6 2,-1.4 -5,-0.2 -3,-0.2 0.771 53.4 154.9 71.4 28.3 38.7 -44.2 14.5 98 98 A T < + 0 0 9 -5,-1.4 3,-0.2 -6,-0.2 -1,-0.2 -0.694 4.1 154.9 -89.7 82.2 38.9 -40.6 13.2 99 99 A E + 0 0 177 -2,-1.4 -1,-0.2 1,-0.2 -5,-0.0 0.412 56.2 66.7 -88.5 -10.8 39.8 -39.0 16.5 100 100 A N S S+ 0 0 71 -3,-0.1 -22,-0.5 2,-0.0 2,-0.2 0.608 86.9 74.8 -89.7 -18.5 41.6 -35.9 15.2 101 101 A V E S- p 0 78E 11 -3,-0.2 -22,-0.2 -24,-0.1 -24,-0.0 -0.602 73.7-138.9 -90.6 152.3 38.6 -34.1 13.6 102 102 A M E - 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