==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 06-SEP-03 1QXH . COMPND 2 MOLECULE: THIOL PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.CHOI,S.CHOI,J.CHOI,W.SHIN . 328 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13730.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 223 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 18.9 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 . 31 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 16.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 34 10.4 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+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 3 2 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 PARALLEL BRIDGES PER LADDER . 8 0 2 0 6 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 2 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 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 0 115 0, 0.0 2,-0.3 0, 0.0 13,-0.2 0.000 360.0 360.0 360.0 -18.1 3.7 17.3 101.6 2 3 A Q E -A 13 0A 28 11,-1.3 11,-3.2 14,-0.1 2,-0.4 -0.976 360.0-153.2-139.4 149.6 5.1 20.6 102.8 3 4 A T E +A 12 0A 90 -2,-0.3 9,-0.2 9,-0.2 2,-0.2 -0.973 18.6 161.2-136.5 125.5 4.4 24.2 101.6 4 5 A V E -A 11 0A 2 7,-2.7 7,-3.2 -2,-0.4 2,-0.3 -0.481 29.1-114.7-119.7-167.0 6.5 27.3 101.8 5 6 A H E +Ab 10 151A 64 145,-2.4 147,-2.4 5,-0.3 2,-0.3 -0.937 24.1 173.5-137.9 160.1 6.4 30.6 99.9 6 7 A F E > S-A 9 0A 36 3,-2.4 3,-2.2 -2,-0.3 145,-0.0 -0.887 72.6 -2.8-166.0 131.1 8.4 32.7 97.4 7 8 A Q T 3 S- 0 0 137 1,-0.3 144,-0.0 -2,-0.3 -2,-0.0 0.718 128.7 -57.5 56.9 23.9 7.7 36.0 95.5 8 9 A G T 3 S+ 0 0 69 1,-0.3 -1,-0.3 0, 0.0 -3,-0.0 0.538 119.7 105.4 85.8 7.6 4.2 36.0 97.0 9 10 A N E < S-A 6 0A 98 -3,-2.2 -3,-2.4 1,-0.0 -1,-0.3 -0.953 73.5-111.6-122.8 140.0 3.4 32.6 95.6 10 11 A P E -A 5 0A 91 0, 0.0 2,-0.4 0, 0.0 -5,-0.3 -0.266 28.5-153.6 -67.2 155.4 3.2 29.2 97.5 11 12 A V E -A 4 0A 9 -7,-3.2 -7,-2.7 113,-0.1 2,-0.4 -0.997 9.3-132.2-135.1 136.6 5.8 26.5 96.9 12 13 A T E -A 3 0A 53 -2,-0.4 110,-2.8 -9,-0.2 111,-0.6 -0.714 17.3-166.6 -90.4 136.2 5.5 22.8 97.3 13 14 A V E -AC 2 121A 0 -11,-3.2 -11,-1.3 -2,-0.4 108,-0.2 -0.982 25.8-115.7-125.5 119.2 8.3 20.9 99.2 14 15 A A - 0 0 17 106,-2.2 106,-0.3 -2,-0.5 -11,-0.0 -0.119 66.7 -27.9 -56.4 144.8 8.4 17.1 98.9 15 16 A N S S- 0 0 79 104,-0.1 2,-0.3 1,-0.1 -2,-0.1 -0.070 93.8 -55.8 51.3-143.9 7.9 14.9 102.0 16 17 A S - 0 0 67 99,-0.2 103,-0.1 100,-0.1 3,-0.1 -0.996 44.5-112.3-139.1 141.7 8.7 16.1 105.4 17 18 A I - 0 0 13 -2,-0.3 101,-0.2 101,-0.3 100,-0.1 -0.376 52.4 -83.8 -69.1 145.2 11.8 17.5 107.1 18 19 A P - 0 0 17 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.053 45.4-134.3 -48.4 150.1 13.5 15.3 109.8 19 20 A Q > - 0 0 108 -3,-0.1 3,-2.2 4,-0.1 124,-0.3 -0.884 26.8 -89.6-115.2 145.2 12.1 15.5 113.4 20 21 A A T 3 S+ 0 0 68 -2,-0.4 124,-0.3 1,-0.3 3,-0.1 -0.107 112.6 28.3 -48.3 138.4 13.9 15.8 116.7 21 22 A G T 3 S+ 0 0 70 122,-4.0 -1,-0.3 1,-0.3 2,-0.1 0.172 93.9 121.6 93.9 -18.4 14.8 12.5 118.3 22 23 A S S < S- 0 0 55 -3,-2.2 121,-3.3 121,-0.2 2,-0.4 -0.445 71.8-107.0 -79.8 151.5 15.0 10.7 114.9 23 24 A K B -D 142 0B 137 119,-0.2 119,-0.2 -2,-0.1 118,-0.1 -0.641 42.2-112.8 -76.7 129.0 18.1 8.9 113.7 24 25 A A - 0 0 12 117,-3.2 2,-0.2 -2,-0.4 -1,-0.1 -0.398 27.7-124.8 -65.7 137.2 19.7 11.0 110.9 25 26 A Q - 0 0 103 -2,-0.1 -1,-0.1 1,-0.1 116,-0.0 -0.584 27.6-113.0 -80.9 144.7 19.5 9.4 107.5 26 27 A T + 0 0 101 -2,-0.2 2,-0.3 13,-0.1 -1,-0.1 -0.269 40.2 177.0 -72.7 166.1 22.8 9.0 105.7 27 28 A F - 0 0 11 2,-0.0 12,-1.0 89,-0.0 2,-0.4 -0.979 24.5-135.7-162.8 163.4 23.5 10.9 102.5 28 29 A T E +E 38 0C 43 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.999 27.3 166.6-131.8 130.8 26.2 11.6 100.0 29 30 A L E -E 37 0C 0 8,-2.6 8,-2.4 -2,-0.4 2,-0.4 -0.881 33.1-105.0-137.1 167.5 27.1 15.1 98.6 30 31 A V E -EF 36 106C 0 76,-2.1 76,-2.8 -2,-0.3 6,-0.2 -0.820 26.4-148.0-105.3 137.6 29.9 16.6 96.6 31 32 A A > - 0 0 10 4,-2.3 3,-2.2 -2,-0.4 74,-0.1 -0.310 39.0 -89.4 -91.3 176.8 32.7 18.8 97.9 32 33 A K T 3 S+ 0 0 152 72,-0.4 59,-0.1 1,-0.3 73,-0.1 0.657 128.0 53.3 -60.4 -17.7 34.6 21.7 96.3 33 34 A D T 3 S- 0 0 106 2,-0.1 -1,-0.3 54,-0.0 3,-0.1 0.171 117.6-111.3-103.9 15.5 37.2 19.1 95.0 34 35 A L S < S+ 0 0 22 -3,-2.2 258,-0.2 1,-0.2 -2,-0.1 0.503 75.0 132.8 68.9 7.2 34.5 17.0 93.4 35 36 A S - 0 0 50 1,-0.1 -4,-2.3 -5,-0.0 2,-0.2 -0.448 60.4-105.8 -83.8 162.3 35.0 14.1 95.8 36 37 A D E -E 30 0C 86 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.623 31.5-165.1 -89.2 149.0 32.0 12.4 97.5 37 38 A V E -E 29 0C 12 -8,-2.4 -8,-2.6 -2,-0.2 2,-0.2 -0.994 2.8-168.8-138.4 128.4 31.2 13.0 101.2 38 39 A T E > -E 28 0C 44 -2,-0.4 3,-0.9 -10,-0.2 -10,-0.2 -0.652 35.8-109.7-110.6 169.4 28.9 11.0 103.4 39 40 A L G > S+ 0 0 5 -12,-1.0 3,-2.4 1,-0.2 -11,-0.1 0.887 113.3 64.2 -63.7 -41.9 27.4 11.7 106.9 40 41 A G G > S+ 0 0 44 1,-0.3 3,-1.6 -13,-0.2 -1,-0.2 0.682 85.7 72.7 -58.3 -20.1 29.6 9.0 108.5 41 42 A Q G < S+ 0 0 116 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.2 0.548 99.4 48.7 -72.6 -4.4 32.7 11.0 107.6 42 43 A F G X S+ 0 0 29 -3,-2.4 3,-1.4 3,-0.1 -1,-0.3 0.016 81.9 152.2-120.4 23.6 31.6 13.3 110.4 43 44 A A T < + 0 0 65 -3,-1.6 97,-0.1 1,-0.3 3,-0.1 -0.257 65.2 23.0 -57.8 138.9 31.0 10.6 113.0 44 45 A G T 3 S+ 0 0 42 95,-1.0 2,-0.3 1,-0.3 -1,-0.3 0.592 107.0 100.1 80.2 10.1 31.4 11.8 116.5 45 46 A K S < S- 0 0 61 -3,-1.4 2,-0.4 93,-0.2 96,-0.3 -0.867 78.2-109.1-126.4 160.1 30.8 15.4 115.6 46 47 A R E -g 77 0C 5 30,-3.0 32,-2.2 -2,-0.3 2,-0.5 -0.754 36.7-153.3 -86.4 130.9 27.8 17.8 115.8 47 48 A K E -gH 78 137C 0 90,-3.6 90,-3.3 -2,-0.4 2,-0.6 -0.932 14.4-170.6-113.8 127.1 26.5 18.5 112.3 48 49 A V E -gH 79 136C 0 30,-2.4 32,-2.7 -2,-0.5 2,-0.8 -0.946 11.5-157.4-114.3 109.8 24.6 21.6 111.3 49 50 A L E -gH 80 135C 0 86,-3.3 86,-1.7 -2,-0.6 2,-0.9 -0.796 5.6-167.8 -89.1 111.1 23.1 21.3 107.9 50 51 A N E -gH 81 134C 0 30,-3.2 32,-2.5 -2,-0.8 2,-0.5 -0.868 12.5-165.2-102.0 101.8 22.6 24.8 106.5 51 52 A I E +gH 82 133C 0 82,-3.0 82,-1.9 -2,-0.9 32,-0.2 -0.787 9.9 177.5 -98.8 126.9 20.4 24.3 103.4 52 53 A F - 0 0 10 30,-3.1 78,-0.5 -2,-0.5 32,-0.3 -0.887 41.4-134.9-126.8 154.9 19.9 26.9 100.8 53 54 A P S S- 0 0 18 0, 0.0 31,-0.5 0, 0.0 77,-0.3 0.869 101.6 -13.2 -70.2 -33.2 18.1 27.3 97.4 54 55 A S - 0 0 27 29,-0.1 3,-0.2 75,-0.1 28,-0.0 -0.911 46.7-164.5-167.7 138.1 21.4 28.9 96.4 55 56 A I S S+ 0 0 8 -2,-0.3 40,-0.1 -3,-0.2 3,-0.1 -0.078 82.7 79.9-113.8 30.6 24.5 30.2 98.1 56 57 A D + 0 0 7 1,-0.1 -1,-0.2 37,-0.1 37,-0.1 -0.289 47.7 125.1-131.1 46.1 25.6 32.1 95.0 57 58 A T S S- 0 0 101 2,-0.3 3,-0.1 -3,-0.2 -1,-0.1 0.679 72.8-124.6 -79.9 -20.1 23.4 35.2 95.2 58 59 A G S S+ 0 0 67 1,-0.3 2,-0.4 -3,-0.1 -2,-0.0 0.599 79.3 107.0 83.8 10.4 26.3 37.6 95.0 59 60 A V - 0 0 93 2,-0.0 2,-0.8 0, 0.0 -1,-0.3 -0.981 58.1-155.0-124.6 134.1 25.2 39.2 98.3 60 61 A a - 0 0 80 -2,-0.4 2,-0.1 -3,-0.1 33,-0.0 -0.742 19.1-166.9-109.6 81.2 26.9 38.8 101.7 61 62 A A > - 0 0 38 -2,-0.8 4,-1.6 1,-0.1 5,-0.2 -0.455 22.1-137.7 -69.4 138.4 24.1 39.4 104.2 62 63 A A H > S+ 0 0 65 1,-0.2 4,-2.2 2,-0.2 -1,-0.1 0.810 102.7 60.7 -65.7 -29.8 25.4 39.9 107.7 63 64 A S H > S+ 0 0 39 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.909 103.7 48.6 -64.6 -43.5 22.5 37.7 109.0 64 65 A V H > S+ 0 0 16 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.905 113.0 46.5 -63.2 -45.1 23.8 34.6 107.0 65 66 A R H X S+ 0 0 118 -4,-1.6 4,-2.9 1,-0.2 -1,-0.2 0.905 109.7 55.6 -63.7 -42.6 27.4 35.0 108.2 66 67 A K H X S+ 0 0 85 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.902 105.5 51.6 -56.5 -45.2 26.2 35.5 111.7 67 68 A F H X S+ 0 0 2 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.941 112.9 44.0 -59.2 -50.0 24.3 32.2 111.7 68 69 A N H X S+ 0 0 0 -4,-1.8 4,-2.1 27,-0.3 -2,-0.2 0.907 112.7 52.8 -61.8 -43.2 27.3 30.2 110.4 69 70 A Q H X S+ 0 0 73 -4,-2.9 4,-0.7 1,-0.2 -2,-0.2 0.913 111.7 46.0 -59.2 -43.5 29.5 32.0 112.9 70 71 A L H >< S+ 0 0 28 -4,-2.7 3,-0.8 1,-0.2 4,-0.5 0.926 110.4 53.0 -65.1 -45.6 27.2 31.0 115.8 71 72 A A H >< S+ 0 0 0 -4,-2.6 3,-0.9 1,-0.2 -2,-0.2 0.864 107.7 50.5 -58.5 -40.6 26.8 27.4 114.6 72 73 A T H 3< S+ 0 0 29 -4,-2.1 5,-0.3 1,-0.2 -1,-0.2 0.664 96.4 71.5 -74.1 -17.0 30.6 26.8 114.5 73 74 A E T << S+ 0 0 130 -3,-0.8 -1,-0.2 -4,-0.7 2,-0.2 0.683 77.2 92.8 -74.3 -17.8 31.1 28.2 118.0 74 75 A I S X S- 0 0 48 -3,-0.9 3,-0.7 -4,-0.5 -28,-0.1 -0.567 93.9 -87.3 -76.9 142.3 29.5 25.2 119.6 75 76 A D T 3 S- 0 0 138 1,-0.2 -29,-0.2 -2,-0.2 -1,-0.1 -0.045 101.1 -0.6 -50.5 144.8 31.9 22.5 120.6 76 77 A N T 3 S+ 0 0 79 1,-0.2 -30,-3.0 -31,-0.1 2,-0.3 0.845 96.4 152.3 41.3 51.7 33.0 19.8 118.2 77 78 A T E < -g 46 0C 5 -3,-0.7 2,-0.4 -5,-0.3 -30,-0.2 -0.804 33.4-168.4-115.0 152.7 30.8 21.1 115.4 78 79 A V E -g 47 0C 7 -32,-2.2 -30,-2.4 -2,-0.3 2,-0.6 -0.998 13.5-149.2-135.9 129.1 30.9 21.1 111.6 79 80 A V E -gi 48 102C 0 22,-3.3 24,-3.6 -2,-0.4 2,-0.7 -0.894 6.5-163.7-106.2 123.8 28.7 23.2 109.4 80 81 A L E -gi 49 103C 0 -32,-2.7 -30,-3.2 -2,-0.6 2,-0.9 -0.910 4.5-159.3-107.4 110.2 27.6 21.9 106.0 81 82 A C E -gi 50 104C 0 22,-2.5 24,-2.2 -2,-0.7 2,-0.3 -0.823 22.2-168.4 -90.7 108.7 26.2 24.6 103.8 82 83 A I E +gi 51 105C 0 -32,-2.5 -30,-3.1 -2,-0.9 2,-0.3 -0.805 20.1 135.4-105.8 140.5 24.2 22.6 101.2 83 84 A S E - i 0 106C 0 22,-1.5 24,-1.4 -2,-0.3 25,-0.3 -0.932 59.6-102.5-162.9-178.4 22.6 23.7 97.9 84 85 A A S S+ 0 0 6 -31,-0.5 22,-0.1 -32,-0.3 -30,-0.1 0.446 79.4 116.2 -96.9 -3.1 22.2 22.7 94.3 85 86 A D S S- 0 0 1 20,-0.1 23,-0.4 1,-0.1 22,-0.3 -0.293 78.1-103.8 -59.5 153.3 24.8 25.1 93.1 86 87 A L >> - 0 0 2 1,-0.1 4,-1.9 20,-0.1 3,-0.9 -0.464 31.0-107.4 -76.9 156.4 27.7 23.2 91.5 87 88 A P H 3> S+ 0 0 5 0, 0.0 4,-0.7 0, 0.0 -1,-0.1 0.863 120.4 64.4 -51.0 -35.0 30.9 23.1 93.7 88 89 A F H >4 S+ 0 0 57 1,-0.2 3,-0.6 2,-0.2 4,-0.2 0.901 106.6 40.0 -53.8 -47.7 32.4 25.6 91.2 89 90 A A H X4 S+ 0 0 1 -3,-0.9 3,-2.2 1,-0.2 -1,-0.2 0.829 100.9 72.0 -74.0 -34.6 29.8 28.3 92.2 90 91 A Q H >< S+ 0 0 2 -4,-1.9 3,-1.5 1,-0.3 -1,-0.2 0.688 81.5 73.6 -58.0 -18.2 29.9 27.5 95.9 91 92 A S T << S+ 0 0 97 -4,-0.7 -1,-0.3 -3,-0.6 -2,-0.1 0.740 86.7 64.2 -68.5 -21.5 33.4 29.0 96.2 92 93 A R T < S+ 0 0 81 -3,-2.2 -1,-0.3 -4,-0.2 2,-0.2 0.502 73.4 122.3 -79.8 -2.9 31.8 32.5 95.9 93 94 A F < - 0 0 34 -3,-1.5 3,-0.2 -4,-0.2 -37,-0.1 -0.425 37.0-179.5 -62.7 126.4 29.9 32.0 99.1 94 95 A a + 0 0 22 -35,-0.2 3,-0.4 -2,-0.2 -1,-0.1 0.109 58.4 92.1-115.1 19.6 30.8 34.8 101.5 95 96 A G S S+ 0 0 2 1,-0.2 -27,-0.3 -40,-0.1 -26,-0.2 0.356 94.2 35.2 -94.6 6.1 28.7 33.7 104.5 96 97 A A S > S+ 0 0 18 -3,-0.2 3,-1.8 -28,-0.1 -1,-0.2 0.025 73.9 161.8-147.8 33.2 31.5 31.7 106.1 97 98 A E T 3 S+ 0 0 133 -3,-0.4 3,-0.1 1,-0.3 -3,-0.1 -0.358 75.3 5.6 -60.6 129.2 34.8 33.5 105.4 98 99 A G T 3 S+ 0 0 74 1,-0.2 2,-0.8 -2,-0.1 -1,-0.3 0.623 92.3 126.6 73.6 13.5 37.5 32.4 107.8 99 100 A L X - 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