==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 16-JUN-09 3HVX . COMPND 2 MOLECULE: THIOL PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI K-12; . AUTHOR A.HALL,B.SANKARAN,P.A.KARPLUS . 668 4 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30841.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 459 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 9.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 124 18.6 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 . 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 . 64 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 90 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 99 14.8 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+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 4 1 0 6 1 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 4 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 PARALLEL BRIDGES PER LADDER . 16 0 4 0 12 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 4 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 2 A S 0 0 113 0, 0.0 13,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 175.6 5.2 12.2 -12.4 2 3 A Q E -A 13 0A 32 11,-3.4 11,-2.8 116,-0.0 2,-0.4 -0.745 360.0-134.9-128.7 163.2 4.3 8.5 -13.0 3 4 A T E +A 12 0A 80 9,-0.2 2,-0.2 -2,-0.2 9,-0.2 -0.991 26.7 161.2-126.2 124.2 1.2 6.4 -13.4 4 5 A V E -A 11 0A 2 7,-2.8 7,-3.3 -2,-0.4 2,-0.4 -0.640 33.2-110.1-118.9-175.3 0.4 3.1 -11.7 5 6 A H E +Ab 10 151A 58 145,-2.7 147,-2.4 144,-0.3 2,-0.4 -0.982 25.6 176.4-128.0 143.1 -2.9 1.3 -11.3 6 7 A F E > S-A 9 0A 31 3,-2.8 3,-0.6 -2,-0.4 120,-0.0 -0.950 85.4 -9.0-143.6 116.7 -5.3 0.5 -8.4 7 8 A Q T 3 S- 0 0 145 -2,-0.4 -1,-0.1 1,-0.2 144,-0.0 0.873 128.4 -62.2 58.7 38.3 -8.6 -1.2 -9.0 8 9 A G T 3 S+ 0 0 61 1,-0.2 -1,-0.2 3,-0.0 -3,-0.0 0.791 113.9 120.6 60.6 22.7 -7.8 -0.6 -12.7 9 10 A N E < S-A 6 0A 99 -3,-0.6 -3,-2.8 2,-0.0 -1,-0.2 -0.982 71.5-107.8-116.2 139.8 -7.9 3.1 -12.1 10 11 A P E -A 5 0A 87 0, 0.0 2,-0.4 0, 0.0 -5,-0.3 -0.320 31.1-158.9 -66.4 145.4 -4.8 5.1 -12.9 11 12 A V E -A 4 0A 8 -7,-3.3 -7,-2.8 113,-0.1 2,-0.4 -0.991 12.0-133.8-128.0 129.2 -2.9 6.4 -9.9 12 13 A T E -A 3 0A 43 -2,-0.4 110,-2.7 -9,-0.2 111,-0.6 -0.615 18.1-166.8 -84.4 125.4 -0.5 9.3 -10.1 13 14 A V E -AC 2 121A 0 -11,-2.8 -11,-3.4 -2,-0.4 108,-0.2 -0.958 24.5-116.5-113.6 123.8 2.9 8.9 -8.4 14 15 A A - 0 0 13 106,-2.7 106,-0.4 -2,-0.5 -11,-0.0 -0.149 65.5 -23.0 -59.0 157.3 5.0 12.0 -7.9 15 16 A N S S- 0 0 80 104,-0.1 2,-0.4 1,-0.1 -2,-0.1 -0.193 96.7 -55.4 46.9-143.3 8.4 12.6 -9.5 16 17 A S - 0 0 78 99,-0.3 103,-0.2 100,-0.2 3,-0.1 -0.993 43.6-113.4-135.7 139.8 10.5 9.6 -10.6 17 18 A I - 0 0 12 101,-0.4 101,-0.2 -2,-0.4 100,-0.1 -0.180 55.2 -86.1 -61.9 141.1 11.7 6.5 -8.9 18 19 A P - 0 0 21 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.392 49.9-133.7 -54.2 136.6 15.5 6.5 -8.6 19 20 A Q > - 0 0 104 1,-0.1 3,-1.7 -3,-0.1 124,-0.3 -0.638 27.8 -84.6 -92.3 156.1 17.0 5.0 -11.8 20 21 A A T 3 S+ 0 0 58 1,-0.3 124,-0.2 -2,-0.2 -1,-0.1 -0.233 116.8 27.2 -52.8 128.5 19.8 2.4 -12.1 21 22 A G T 3 S+ 0 0 70 122,-2.8 -1,-0.3 1,-0.3 2,-0.2 0.455 95.2 117.3 94.1 0.8 23.2 4.1 -11.8 22 23 A S S < S- 0 0 41 -3,-1.7 121,-3.0 121,-0.3 2,-0.4 -0.514 70.8-106.1 -96.9 161.5 22.0 7.1 -9.7 23 24 A K B -D 142 0B 126 119,-0.2 119,-0.2 -2,-0.2 2,-0.2 -0.819 36.0-119.6 -86.6 136.7 23.2 8.0 -6.2 24 25 A A - 0 0 6 117,-3.0 2,-0.2 -2,-0.4 93,-0.0 -0.524 30.2-121.8 -74.3 139.3 20.6 7.2 -3.5 25 26 A Q - 0 0 112 -2,-0.2 -1,-0.1 1,-0.1 14,-0.0 -0.578 24.9-102.7 -87.9 151.6 19.6 10.2 -1.6 26 27 A T + 0 0 129 -2,-0.2 2,-0.3 13,-0.1 -1,-0.1 -0.123 46.0 174.8 -63.2 148.2 19.9 10.6 2.2 27 28 A F - 0 0 10 2,-0.0 12,-1.7 89,-0.0 2,-0.4 -0.969 27.5-143.6-151.5 157.9 16.8 10.1 4.2 28 29 A T E +E 38 0C 45 -2,-0.3 2,-0.3 10,-0.2 85,-0.2 -0.979 27.1 165.2-119.6 135.0 15.5 10.0 7.7 29 30 A L E -E 37 0C 0 8,-2.3 8,-2.9 -2,-0.4 2,-0.5 -0.841 36.5 -98.5-138.3 173.9 12.6 7.6 8.7 30 31 A V E -EF 36 106C 0 76,-2.2 76,-1.8 -2,-0.3 6,-0.2 -0.876 28.9-145.9-111.2 128.5 11.2 6.3 12.0 31 32 A A > - 0 0 10 4,-2.8 3,-2.2 -2,-0.5 74,-0.1 -0.242 39.4 -87.8 -81.4-179.6 12.1 2.9 13.6 32 33 A K T 3 S+ 0 0 146 72,-0.4 59,-0.1 1,-0.3 -1,-0.1 0.606 127.5 49.7 -66.2 -19.8 9.8 0.7 15.7 33 34 A D T 3 S- 0 0 112 2,-0.1 -1,-0.3 58,-0.0 3,-0.1 -0.030 120.3-104.0-106.4 18.0 10.8 2.4 18.9 34 35 A L S < S+ 0 0 75 -3,-2.2 2,-0.2 1,-0.2 -2,-0.1 0.462 78.0 133.3 71.4 8.9 10.2 5.9 17.5 35 36 A S - 0 0 50 1,-0.1 -4,-2.8 -5,-0.0 2,-0.3 -0.498 60.2-114.3 -76.7 151.2 13.9 6.8 17.1 36 37 A D E -E 30 0C 92 -6,-0.2 2,-0.3 -2,-0.2 -6,-0.2 -0.660 32.0-166.7 -81.6 152.0 14.9 8.3 13.8 37 38 A V E -E 29 0C 16 -8,-2.9 -8,-2.3 -2,-0.3 2,-0.2 -0.999 4.0-151.1-136.6 146.0 17.2 6.3 11.6 38 39 A T E > -E 28 0C 61 -2,-0.3 3,-1.1 -10,-0.2 4,-0.4 -0.696 29.7-116.0-112.6 163.5 19.1 7.4 8.5 39 40 A L G > S+ 0 0 12 -12,-1.7 3,-1.9 1,-0.2 -1,-0.1 0.906 115.4 67.3 -61.3 -29.8 20.3 5.7 5.3 40 41 A G G > S+ 0 0 51 -13,-0.3 3,-2.0 1,-0.3 -1,-0.2 0.766 81.7 72.7 -60.9 -33.6 23.8 6.5 6.7 41 42 A Q G < S+ 0 0 132 -3,-1.1 -1,-0.3 1,-0.3 -2,-0.2 0.791 98.1 50.5 -48.2 -30.6 23.2 4.0 9.5 42 43 A F G X S+ 0 0 16 -3,-1.9 3,-2.4 -4,-0.4 -1,-0.3 0.185 77.3 150.9-100.9 17.7 23.6 1.3 6.8 43 44 A A T < + 0 0 74 -3,-2.0 3,-0.1 1,-0.2 96,-0.1 -0.181 67.3 26.3 -47.9 130.7 26.9 2.5 5.4 44 45 A G T 3 S+ 0 0 44 95,-0.5 -1,-0.2 1,-0.4 2,-0.2 0.057 106.8 96.7 100.4 -17.4 28.9 -0.4 3.9 45 46 A K S < S- 0 0 69 -3,-2.4 2,-0.4 93,-0.1 -1,-0.4 -0.490 75.8-117.4-100.2 160.4 25.9 -2.6 3.3 46 47 A R E -g 77 0C 32 30,-2.7 32,-2.3 -2,-0.2 2,-0.4 -0.800 36.0-154.9 -85.9 140.2 23.7 -3.3 0.4 47 48 A K E -gH 78 137C 7 90,-2.6 90,-3.0 -2,-0.4 2,-0.6 -0.973 13.7-161.0-124.7 130.3 20.1 -2.2 1.1 48 49 A V E -gH 79 136C 0 30,-2.7 32,-2.8 -2,-0.4 2,-0.7 -0.981 12.5-153.9-108.2 113.8 16.9 -3.4 -0.4 49 50 A L E -gH 80 135C 0 86,-3.9 86,-2.1 -2,-0.6 2,-0.7 -0.845 7.2-167.7 -89.0 119.3 14.1 -1.0 0.1 50 51 A N E -gH 81 134C 0 30,-2.7 32,-2.4 -2,-0.7 2,-0.5 -0.895 14.6-166.6-110.1 103.4 10.7 -2.9 0.2 51 52 A I E -gH 82 133C 0 82,-2.7 82,-2.2 -2,-0.7 32,-0.2 -0.869 8.1-178.3-110.3 122.1 8.1 -0.1 -0.1 52 53 A F - 0 0 2 30,-2.6 78,-0.5 -2,-0.5 32,-0.4 -0.888 37.5-139.0-122.2 146.2 4.4 -0.6 0.5 53 54 A P S S- 0 0 16 0, 0.0 31,-0.5 0, 0.0 77,-0.4 0.916 96.9 -14.7 -66.9 -40.9 1.3 1.4 0.4 54 55 A S - 0 0 20 3,-0.3 3,-0.5 29,-0.1 29,-0.0 -0.909 43.5-154.3-156.1 153.3 0.4 -0.3 3.6 55 56 A I S S+ 0 0 5 -2,-0.3 4,-0.1 1,-0.2 3,-0.1 0.329 98.2 60.9 -93.9 -9.5 1.5 -3.3 5.6 56 57 A D S S+ 0 0 89 1,-0.2 2,-0.3 2,-0.1 -1,-0.2 0.220 103.7 50.2 -99.9 -4.1 -2.0 -3.6 7.1 57 58 A T S S- 0 0 106 -3,-0.5 -3,-0.3 1,-0.0 -1,-0.2 -0.944 114.8 -8.4-145.7 134.3 -3.9 -4.1 3.9 58 59 A G S S+ 0 0 72 -2,-0.3 2,-0.3 1,-0.2 -4,-0.1 0.823 96.6 113.2 53.6 38.5 -3.6 -6.5 0.9 59 60 A V - 0 0 45 -4,-0.1 2,-0.7 -7,-0.0 -1,-0.2 -0.998 61.4-135.2-138.3 141.5 -0.2 -7.9 1.9 60 61 A a > - 0 0 27 -2,-0.3 4,-2.1 1,-0.2 3,-0.3 -0.852 6.9-161.2-101.4 110.9 0.8 -11.3 3.0 61 62 A A H > S+ 0 0 32 -2,-0.7 4,-2.7 1,-0.2 -1,-0.2 0.864 93.4 54.7 -57.1 -43.1 3.1 -11.4 6.0 62 63 A A H > S+ 0 0 23 165,-0.4 4,-1.7 2,-0.2 -1,-0.2 0.901 109.9 46.0 -58.2 -38.5 4.1 -15.0 5.2 63 64 A S H > S+ 0 0 42 -3,-0.3 4,-1.6 2,-0.2 -2,-0.2 0.850 111.3 50.9 -76.4 -36.7 5.2 -14.0 1.6 64 65 A V H X S+ 0 0 4 -4,-2.1 4,-2.9 2,-0.2 5,-0.2 0.940 108.3 54.5 -61.7 -45.1 7.1 -10.9 2.8 65 66 A R H X S+ 0 0 83 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.874 104.6 53.1 -55.4 -45.7 8.9 -13.1 5.3 66 67 A K H X S+ 0 0 133 -4,-1.7 4,-2.2 2,-0.2 -1,-0.2 0.914 112.2 44.6 -59.1 -43.9 10.1 -15.5 2.7 67 68 A F H X S+ 0 0 5 -4,-1.6 4,-3.1 2,-0.2 5,-0.3 0.965 112.6 51.0 -63.7 -50.2 11.6 -12.7 0.6 68 69 A N H X S+ 0 0 10 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.899 110.3 51.8 -49.0 -43.2 13.1 -11.1 3.8 69 70 A Q H X S+ 0 0 69 -4,-2.8 4,-1.0 -5,-0.2 -1,-0.2 0.918 112.7 42.7 -63.0 -49.7 14.6 -14.4 4.6 70 71 A L H X S+ 0 0 53 -4,-2.2 4,-0.5 2,-0.2 -2,-0.2 0.916 116.4 48.0 -64.2 -42.6 16.2 -14.9 1.1 71 72 A A H >< S+ 0 0 0 -4,-3.1 3,-1.9 1,-0.2 -2,-0.2 0.953 111.8 48.1 -63.8 -45.7 17.4 -11.3 0.9 72 73 A T H 3< S+ 0 0 23 -4,-2.8 5,-0.3 1,-0.3 -1,-0.2 0.700 102.0 65.1 -76.2 -18.5 19.0 -11.3 4.3 73 74 A E H 3< S+ 0 0 123 -4,-1.0 -1,-0.3 -5,-0.2 2,-0.2 0.657 82.0 92.4 -76.0 -15.0 20.7 -14.6 3.6 74 75 A I S X< S- 0 0 24 -3,-1.9 3,-0.8 -4,-0.5 92,-0.1 -0.579 96.2 -97.8 -76.4 137.5 22.7 -12.9 0.9 75 76 A D T 3 S+ 0 0 138 -2,-0.2 -1,-0.1 1,-0.2 -29,-0.1 -0.324 100.0 8.6 -63.5 142.1 25.9 -11.7 2.5 76 77 A N T 3 S+ 0 0 58 1,-0.2 -30,-2.7 -4,-0.1 2,-0.4 0.801 97.0 138.3 64.8 39.1 26.2 -8.0 3.6 77 78 A T E < -g 46 0C 5 -3,-0.8 2,-0.4 -5,-0.3 -30,-0.2 -0.933 32.7-175.5-123.5 136.0 22.4 -7.2 3.0 78 79 A V E -g 47 0C 3 -32,-2.3 -30,-2.7 -2,-0.4 2,-0.5 -0.962 15.1-147.0-127.8 138.0 19.7 -5.3 4.9 79 80 A V E -gi 48 102C 0 22,-2.9 24,-2.7 -2,-0.4 2,-0.6 -0.962 7.9-160.8-104.7 126.7 16.1 -5.0 4.0 80 81 A L E -gi 49 103C 0 -32,-2.8 -30,-2.7 -2,-0.5 2,-0.8 -0.960 5.1-156.9-111.5 113.6 14.3 -1.8 4.9 81 82 A S E -gi 50 104C 6 22,-2.8 24,-2.5 -2,-0.6 2,-0.4 -0.840 19.7-173.2-100.6 106.7 10.6 -2.3 5.0 82 83 A I E +gi 51 105C 0 -32,-2.4 -30,-2.6 -2,-0.8 2,-0.3 -0.817 16.9 135.0-115.5 134.1 9.1 1.1 4.4 83 84 A S E - 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