==== 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 01-JUL-09 3I43 . COMPND 2 MOLECULE: THIOL PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI K-12; . AUTHOR A.HALL,P.A.KARPLUS . 334 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14474.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 218 65.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 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 . 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 . 27 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 47 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 12.9 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 2 2 0 0 0 2 0 1 1 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 0 118 0, 0.0 2,-0.3 0, 0.0 13,-0.2 0.000 360.0 360.0 360.0 175.3 -2.1 -27.4 11.2 2 3 A Q E -A 13 0A 29 11,-2.8 11,-2.9 116,-0.0 2,-0.5 -0.821 360.0-134.4-125.3 163.7 0.8 -25.2 10.2 3 4 A T E +A 12 0A 86 -2,-0.3 9,-0.2 9,-0.2 2,-0.2 -0.984 29.0 157.0-126.3 125.5 4.3 -24.5 11.6 4 5 A V E -A 11 0A 2 7,-2.5 7,-2.5 -2,-0.5 2,-0.3 -0.508 33.5-109.9-121.4-164.8 6.0 -21.2 12.0 5 6 A H E -Ab 10 151A 50 145,-1.8 147,-2.8 144,-0.3 2,-0.4 -0.980 12.2-160.5-136.9 146.8 8.7 -20.0 14.4 6 7 A F E > S-A 9 0A 47 3,-2.9 3,-2.2 -2,-0.3 145,-0.1 -0.981 90.9 -23.1-130.2 115.9 9.2 -17.9 17.4 7 8 A Q T 3 S- 0 0 141 -2,-0.4 -1,-0.1 1,-0.3 144,-0.1 0.854 129.8 -52.9 40.8 45.2 12.8 -16.8 17.9 8 9 A G T 3 S+ 0 0 52 1,-0.2 -1,-0.3 0, 0.0 143,-0.0 0.211 113.8 117.4 85.6 -12.2 13.6 -19.9 15.9 9 10 A N E < S-A 6 0A 100 -3,-2.2 -3,-2.9 1,-0.1 -1,-0.2 -0.699 72.8-104.5 -88.8 139.7 11.6 -22.4 18.0 10 11 A P E -A 5 0A 90 0, 0.0 2,-0.4 0, 0.0 -5,-0.3 -0.362 35.4-166.8 -71.8 143.7 8.7 -24.2 16.1 11 12 A V E -A 4 0A 10 -7,-2.5 -7,-2.5 -2,-0.1 2,-0.4 -0.998 16.0-132.0-133.4 127.8 5.2 -23.0 16.8 12 13 A T E -A 3 0A 42 -2,-0.4 110,-2.9 -9,-0.2 111,-0.8 -0.685 18.3-165.2 -81.9 133.5 1.9 -24.8 15.8 13 14 A V E -AC 2 121A 0 -11,-2.9 -11,-2.8 -2,-0.4 108,-0.2 -0.981 25.7-113.2-121.5 127.9 -0.7 -22.7 14.1 14 15 A A - 0 0 13 106,-2.9 106,-0.3 -2,-0.4 -11,-0.0 -0.127 67.0 -24.9 -66.9 148.3 -4.2 -24.2 13.9 15 16 A N S S- 0 0 89 1,-0.1 2,-0.4 104,-0.1 -2,-0.1 -0.170 97.9 -54.9 62.7-139.4 -6.0 -25.2 10.6 16 17 A S - 0 0 75 99,-0.3 103,-0.1 100,-0.1 -1,-0.1 -0.991 43.3-119.3-144.2 129.5 -4.8 -23.3 7.4 17 18 A I - 0 0 7 101,-0.4 101,-0.2 -2,-0.4 100,-0.1 -0.364 49.1 -94.5 -58.2 144.5 -4.6 -19.6 6.6 18 19 A P - 0 0 18 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.411 44.5-141.8 -66.5 138.7 -6.9 -18.8 3.6 19 20 A Q > - 0 0 104 1,-0.1 3,-2.5 -3,-0.1 124,-0.2 -0.581 34.6 -75.4 -94.8 162.7 -5.0 -18.9 0.3 20 21 A A T 3 S+ 0 0 69 1,-0.3 124,-0.2 -2,-0.2 -1,-0.1 -0.416 126.9 36.2 -56.7 132.3 -5.3 -16.6 -2.7 21 22 A G T 3 S+ 0 0 68 122,-2.7 -1,-0.3 1,-0.4 123,-0.1 0.131 91.4 122.2 100.2 -17.7 -8.5 -17.9 -4.3 22 23 A S < - 0 0 39 -3,-2.5 121,-3.1 121,-0.1 2,-0.5 -0.328 67.9-111.3 -72.1 156.0 -10.3 -18.7 -1.0 23 24 A K B -D 142 0B 133 119,-0.2 2,-0.6 -3,-0.1 119,-0.2 -0.822 32.8-120.5 -85.9 123.7 -13.6 -17.2 0.0 24 25 A A - 0 0 5 117,-2.7 2,-0.1 -2,-0.5 93,-0.0 -0.561 26.3-135.6 -66.2 119.0 -13.3 -14.8 2.9 25 26 A Q - 0 0 106 -2,-0.6 -1,-0.0 91,-0.1 14,-0.0 -0.461 22.7-107.4 -69.0 139.8 -15.4 -15.9 5.9 26 27 A T + 0 0 106 -2,-0.1 2,-0.3 13,-0.1 -1,-0.1 -0.254 44.8 178.7 -60.0 154.8 -17.5 -13.4 7.8 27 28 A F - 0 0 10 2,-0.0 12,-1.6 89,-0.0 2,-0.4 -0.965 24.3-142.4-151.2 164.6 -16.2 -12.4 11.2 28 29 A T E +E 38 0C 41 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.992 25.0 168.2-129.9 132.4 -17.0 -10.2 14.1 29 30 A L E -E 37 0C 0 8,-2.5 8,-3.2 -2,-0.4 2,-0.5 -0.828 32.6-103.1-132.7 178.7 -14.3 -8.4 16.2 30 31 A V E -EF 36 106C 0 76,-2.2 76,-2.9 -2,-0.3 6,-0.2 -0.909 26.0-148.5-119.4 129.5 -14.4 -5.6 18.8 31 32 A A > - 0 0 12 4,-2.6 3,-2.6 -2,-0.5 74,-0.1 -0.269 39.1 -88.0 -84.2 171.8 -13.4 -2.0 18.4 32 33 A K T 3 S+ 0 0 170 72,-0.5 59,-0.1 1,-0.3 73,-0.1 0.724 127.4 51.6 -54.6 -25.1 -11.8 0.5 20.8 33 34 A D T 3 S- 0 0 110 2,-0.1 -1,-0.3 54,-0.0 3,-0.1 0.249 120.2-106.8 -99.6 15.8 -15.2 1.6 22.1 34 35 A L S < S+ 0 0 22 -3,-2.6 2,-0.2 1,-0.3 -2,-0.1 0.547 76.0 137.9 73.0 9.3 -16.3 -2.1 22.8 35 36 A S - 0 0 49 1,-0.1 -4,-2.6 -4,-0.0 2,-0.3 -0.563 58.9-107.7 -80.6 152.1 -18.6 -2.1 19.9 36 37 A D E -E 30 0C 87 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.2 -0.623 31.9-167.3 -79.3 133.4 -18.9 -5.1 17.5 37 38 A V E -E 29 0C 14 -8,-3.2 -8,-2.5 -2,-0.3 2,-0.3 -0.982 5.0-163.2-123.0 132.4 -17.4 -4.6 14.0 38 39 A T E > -E 28 0C 40 -2,-0.4 3,-1.0 -10,-0.2 4,-0.3 -0.810 32.8-117.8-115.5 159.7 -18.1 -7.1 11.1 39 40 A L G > S+ 0 0 2 -12,-1.6 3,-2.1 -2,-0.3 -1,-0.1 0.889 112.8 65.0 -56.0 -39.7 -16.5 -7.9 7.8 40 41 A G G > S+ 0 0 46 -13,-0.3 3,-1.8 1,-0.3 -1,-0.2 0.753 86.0 70.9 -62.5 -22.7 -19.8 -6.8 6.1 41 42 A Q G < S+ 0 0 115 -3,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.689 96.3 53.1 -65.4 -17.4 -19.4 -3.3 7.4 42 43 A F G X S+ 0 0 20 -3,-2.1 3,-2.3 -4,-0.3 -1,-0.3 0.165 79.7 154.9-101.9 22.3 -16.6 -2.8 4.9 43 44 A A T < + 0 0 79 -3,-1.8 3,-0.1 1,-0.3 96,-0.1 -0.100 65.9 21.3 -50.6 136.3 -18.7 -4.0 1.9 44 45 A G T 3 S+ 0 0 42 95,-0.5 -1,-0.3 1,-0.4 2,-0.2 0.294 107.3 94.3 91.2 -13.0 -17.4 -2.6 -1.4 45 46 A K S < S- 0 0 70 -3,-2.3 2,-0.4 93,-0.2 -1,-0.4 -0.618 78.3-113.8-101.7 167.1 -13.9 -1.9 -0.1 46 47 A R E -g 77 0C 23 30,-2.5 32,-2.2 -2,-0.2 2,-0.4 -0.839 36.2-154.9 -92.8 140.4 -10.7 -4.0 -0.2 47 48 A K E -gH 78 137C 0 90,-2.5 90,-3.1 -2,-0.4 2,-0.6 -0.963 11.7-158.1-121.7 133.6 -9.6 -5.0 3.4 48 49 A V E -gH 79 136C 0 30,-2.6 32,-3.4 -2,-0.4 2,-0.7 -0.945 9.0-154.2-108.8 123.5 -6.2 -5.8 4.7 49 50 A L E -gH 80 135C 0 86,-3.2 86,-2.1 -2,-0.6 2,-0.7 -0.883 10.1-169.8 -94.8 116.6 -6.2 -8.0 7.8 50 51 A N E -gH 81 134C 0 30,-3.3 32,-2.6 -2,-0.7 2,-0.4 -0.930 13.1-164.6-113.5 100.3 -2.9 -7.1 9.5 51 52 A I E -gH 82 133C 0 82,-2.9 82,-2.0 -2,-0.7 32,-0.2 -0.803 9.8-179.3-107.6 126.2 -2.7 -9.8 12.2 52 53 A F - 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