==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 22-AUG-03 1Q98 . COMPND 2 MOLECULE: THIOL PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; . AUTHOR R.KNIEWEL,J.BUGLINO,V.SOLORZANO,J.WU,C.D.LIMA,S.K.BURLEY, . 328 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14062.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 222 67.7 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 . 60 18.3 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 . 49 14.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 12.2 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+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 1 0 1 0 1 0 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 . 6 2 4 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 0 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 T 0 0 163 0, 0.0 2,-0.3 0, 0.0 9,-0.1 0.000 360.0 360.0 360.0 128.6 -2.5 21.8 70.5 2 3 A V E -A 9 0A 6 7,-0.7 7,-2.2 147,-0.0 2,-0.3 -0.751 360.0-160.9-102.9 149.9 0.8 23.7 70.2 3 4 A T E -Ab 8 149A 33 145,-3.0 147,-1.8 5,-0.3 2,-0.5 -0.901 14.3-148.4-130.5 159.9 4.1 22.5 71.4 4 5 A L E > S-A 7 0A 41 3,-3.2 3,-0.9 -2,-0.3 145,-0.1 -0.948 85.9 -24.9-129.3 108.5 7.6 24.0 72.3 5 6 A A T 3 S- 0 0 70 -2,-0.5 2,-0.9 1,-0.3 -1,-0.1 0.890 126.7 -52.7 56.1 40.2 10.6 21.7 71.7 6 7 A G T 3 S+ 0 0 52 1,-0.2 -1,-0.3 0, 0.0 0, 0.0 -0.368 119.5 106.5 94.8 -55.5 8.2 18.7 72.0 7 8 A N E < S-A 4 0A 119 -3,-0.9 -3,-3.2 -2,-0.9 -1,-0.2 -0.441 75.1-124.8 -62.3 117.0 6.8 19.7 75.4 8 9 A P E -A 3 0A 90 0, 0.0 2,-0.4 0, 0.0 -5,-0.3 -0.395 22.7-156.2 -68.1 138.3 3.2 21.0 74.6 9 10 A I E -A 2 0A 11 -7,-2.2 -7,-0.7 -2,-0.1 2,-0.5 -0.897 18.9-116.0-116.6 145.2 2.2 24.5 75.8 10 11 A E - 0 0 121 -2,-0.4 110,-2.9 -9,-0.1 111,-0.7 -0.679 27.5-170.6 -83.6 127.0 -1.3 25.7 76.5 11 12 A V E -C 119 0B 24 -2,-0.5 108,-0.3 108,-0.2 2,-0.1 -0.954 10.6-154.0-120.3 111.9 -2.5 28.5 74.2 12 13 A G E +C 118 0B 11 106,-3.6 106,-1.6 -2,-0.5 2,-0.1 -0.374 46.2 46.1 -85.1 163.5 -5.8 30.1 75.1 13 14 A G S S- 0 0 51 103,-0.1 2,-0.7 104,-0.1 101,-0.2 -0.158 89.4 -66.2 97.5 166.2 -8.4 31.9 73.0 14 15 A H - 0 0 113 99,-0.6 103,-0.1 100,-0.1 -2,-0.1 -0.842 47.8-139.1 -94.9 111.7 -10.1 31.2 69.7 15 16 A F - 0 0 19 -2,-0.7 101,-0.2 101,-0.2 100,-0.1 -0.544 29.6-105.9 -72.5 127.5 -7.6 31.3 66.9 16 17 A P - 0 0 9 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.278 40.7-162.8 -56.4 130.4 -9.0 33.1 63.8 17 18 A Q > - 0 0 90 1,-0.1 3,-1.3 116,-0.0 124,-0.3 -0.707 33.0 -81.7-111.9 163.4 -10.0 30.7 61.0 18 19 A V T 3 S+ 0 0 103 1,-0.3 124,-0.2 -2,-0.2 3,-0.1 -0.415 118.7 40.3 -61.3 137.2 -10.7 31.2 57.3 19 20 A G T 3 S+ 0 0 63 122,-1.1 2,-0.3 1,-0.4 -1,-0.3 0.529 97.8 99.3 98.5 6.9 -14.3 32.4 57.0 20 21 A E < - 0 0 67 -3,-1.3 121,-2.9 121,-0.2 2,-0.5 -0.899 66.5-128.6-126.0 155.6 -14.2 34.6 60.1 21 22 A I B -E 140 0C 117 -2,-0.3 2,-0.4 119,-0.2 119,-0.2 -0.897 17.7-136.1-107.6 129.6 -13.7 38.4 60.5 22 23 A V - 0 0 10 117,-2.9 2,-0.1 -2,-0.5 3,-0.1 -0.706 21.8-132.6 -86.2 131.2 -11.1 39.9 62.8 23 24 A E - 0 0 145 -2,-0.4 14,-0.1 1,-0.1 -1,-0.0 -0.410 32.6 -84.6 -80.2 156.0 -12.2 42.8 64.9 24 25 A N - 0 0 67 -2,-0.1 2,-0.3 13,-0.1 -1,-0.1 -0.180 49.6-177.9 -58.1 150.3 -10.3 46.0 65.3 25 26 A F - 0 0 9 -3,-0.1 12,-2.3 2,-0.0 2,-0.5 -0.977 20.4-132.1-148.9 157.2 -7.6 46.2 68.0 26 27 A I E +F 36 0D 82 -2,-0.3 10,-0.3 10,-0.2 2,-0.2 -0.958 28.6 164.8-120.7 123.9 -5.2 48.7 69.4 27 28 A L E -F 35 0D 2 8,-3.7 8,-3.3 -2,-0.5 2,-0.5 -0.587 36.5 -96.7-122.0-174.2 -1.5 48.1 69.9 28 29 A V E -FG 34 104D 2 76,-2.0 76,-3.0 6,-0.3 6,-0.2 -0.930 29.4-146.2-116.5 129.4 1.6 50.3 70.5 29 30 A G > - 0 0 3 4,-3.3 3,-2.2 -2,-0.5 74,-0.1 -0.237 37.6 -90.9 -83.0 175.1 4.1 51.5 67.9 30 31 A N T 3 S+ 0 0 56 72,-0.5 59,-0.1 1,-0.3 -1,-0.1 0.716 127.3 53.7 -57.9 -25.3 7.8 52.1 68.2 31 32 A D T 3 S- 0 0 121 2,-0.2 -1,-0.3 3,-0.0 3,-0.1 0.252 120.0-109.8 -94.1 11.4 7.2 55.8 69.1 32 33 A L S < S+ 0 0 23 -3,-2.2 2,-0.3 1,-0.3 -2,-0.1 0.563 78.2 132.2 71.1 11.4 4.9 54.6 71.9 33 34 A A - 0 0 41 1,-0.1 -4,-3.3 -5,-0.0 -1,-0.3 -0.647 65.1 -98.3 -90.6 149.6 1.9 56.0 70.0 34 35 A D E -F 28 0D 95 -2,-0.3 2,-0.4 -6,-0.2 -6,-0.3 -0.409 34.3-164.0 -70.6 143.6 -1.2 53.8 69.7 35 36 A V E -F 27 0D 24 -8,-3.3 -8,-3.7 -2,-0.1 2,-0.3 -0.996 5.8-162.5-130.5 124.5 -1.7 51.9 66.4 36 37 A A E > -F 26 0D 12 -2,-0.4 3,-1.7 -10,-0.3 4,-0.3 -0.791 30.2-126.8-110.7 152.3 -5.1 50.4 65.5 37 38 A L G > S+ 0 0 0 -12,-2.3 3,-1.8 -2,-0.3 -1,-0.1 0.910 113.9 60.4 -57.4 -39.9 -6.0 47.7 63.0 38 39 A N G > S+ 0 0 94 1,-0.3 3,-1.6 -13,-0.3 -1,-0.3 0.638 82.4 79.6 -63.2 -16.2 -8.5 50.3 61.7 39 40 A D G < S+ 0 0 104 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.675 98.6 44.7 -66.7 -13.2 -5.7 52.7 60.9 40 41 A F G X S+ 0 0 38 -3,-1.8 3,-1.6 -4,-0.3 -1,-0.3 -0.173 84.3 165.5-121.5 38.9 -5.2 50.6 57.8 41 42 A A T < + 0 0 58 -3,-1.6 3,-0.1 1,-0.2 97,-0.1 -0.247 64.7 19.4 -58.4 143.7 -8.8 50.2 56.7 42 43 A S T 3 S+ 0 0 83 95,-0.7 2,-0.3 1,-0.3 -1,-0.2 0.470 104.8 102.6 74.2 6.2 -9.4 49.0 53.1 43 44 A K S < S- 0 0 51 -3,-1.6 -1,-0.3 93,-0.2 96,-0.2 -0.773 77.1-109.0-113.7 158.9 -5.9 47.5 52.9 44 45 A R E -h 75 0D 29 30,-3.0 32,-2.1 -2,-0.3 2,-0.3 -0.577 37.3-154.6 -83.0 155.5 -4.9 43.8 53.2 45 46 A K E -hI 76 135D 1 90,-2.0 90,-2.7 30,-0.2 2,-0.5 -0.970 17.9-157.9-135.5 147.8 -3.0 42.9 56.4 46 47 A V E -hI 77 134D 0 30,-2.4 32,-3.3 -2,-0.3 2,-0.8 -0.983 12.9-156.4-122.9 115.5 -0.5 40.2 57.4 47 48 A L E -hI 78 133D 0 86,-3.6 86,-2.3 -2,-0.5 2,-0.9 -0.853 9.4-170.2 -95.0 109.1 -0.4 39.7 61.2 48 49 A N E -hI 79 132D 0 30,-3.1 32,-2.2 -2,-0.8 2,-0.5 -0.854 10.1-165.1-104.6 97.0 3.0 38.2 61.9 49 50 A I E -hI 80 131D 1 82,-2.6 82,-2.0 -2,-0.9 32,-0.2 -0.743 8.0-176.9 -94.6 125.2 2.9 37.1 65.5 50 51 A F - 0 0 12 30,-3.0 78,-0.5 -2,-0.5 32,-0.4 -0.947 36.1-138.5-123.8 140.0 6.0 36.3 67.5 51 52 A P S S- 0 0 15 0, 0.0 31,-0.5 0, 0.0 77,-0.3 0.917 99.1 -17.0 -57.1 -37.4 6.7 35.0 71.1 52 53 A S - 0 0 9 29,-0.1 3,-0.3 75,-0.1 28,-0.0 -0.930 47.0-160.0-165.2 141.0 9.5 37.6 70.9 53 54 A I S S+ 0 0 9 -2,-0.3 39,-0.2 -3,-0.2 40,-0.1 0.097 91.2 68.1-108.4 19.4 11.3 39.5 68.2 54 55 A D + 0 0 5 1,-0.1 -1,-0.2 37,-0.1 4,-0.1 -0.228 56.1 122.8-129.2 40.1 14.2 40.1 70.6 55 56 A T S S- 0 0 75 -3,-0.3 -1,-0.1 2,-0.2 3,-0.1 0.610 78.1-119.4 -80.6 -11.2 15.6 36.6 70.9 56 57 A G S S+ 0 0 58 -3,-0.1 2,-0.6 1,-0.1 -1,-0.1 0.195 93.1 88.5 92.8 -17.8 19.1 37.6 69.7 57 58 A V + 0 0 119 2,-0.0 2,-0.6 0, 0.0 -2,-0.2 -0.947 55.3 179.3-117.8 109.5 18.8 35.2 66.8 58 59 A a - 0 0 58 -2,-0.6 2,-0.2 -3,-0.1 -5,-0.0 -0.928 17.0-146.6-117.9 110.9 17.1 36.7 63.7 59 60 A A >> - 0 0 47 -2,-0.6 3,-1.4 1,-0.1 4,-1.2 -0.504 14.7-135.6 -75.0 137.4 16.7 34.5 60.6 60 61 A T H 3> S+ 0 0 108 1,-0.3 4,-2.7 -2,-0.2 5,-0.1 0.796 105.8 66.9 -62.1 -25.7 17.0 36.2 57.3 61 62 A S H 3> S+ 0 0 43 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.794 95.9 55.1 -64.9 -29.3 13.9 34.1 56.3 62 63 A V H <> S+ 0 0 20 -3,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.949 112.0 42.0 -68.2 -47.8 11.9 36.2 58.8 63 64 A R H X S+ 0 0 72 -4,-1.2 4,-2.2 1,-0.2 -2,-0.2 0.883 110.6 57.6 -65.4 -40.5 13.0 39.4 57.2 64 65 A K H X S+ 0 0 118 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.917 104.9 50.5 -57.7 -46.3 12.5 38.0 53.6 65 66 A F H X S+ 0 0 2 -4,-1.8 4,-2.8 1,-0.2 5,-0.3 0.935 108.9 51.0 -59.2 -48.2 8.9 37.2 54.3 66 67 A N H X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 -1,-0.2 0.926 111.2 48.8 -56.3 -45.5 8.0 40.6 55.6 67 68 A Q H X S+ 0 0 87 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.909 112.6 47.3 -61.3 -44.7 9.6 42.2 52.5 68 69 A Q H X S+ 0 0 68 -4,-2.5 4,-0.6 2,-0.2 -2,-0.2 0.938 115.8 43.7 -64.1 -46.8 7.8 40.0 50.1 69 70 A A H >< S+ 0 0 0 -4,-2.8 3,-1.1 1,-0.2 -2,-0.2 0.920 113.3 51.3 -64.3 -44.4 4.4 40.5 51.8 70 71 A A H 3< S+ 0 0 6 -4,-2.8 5,-0.3 -5,-0.3 -1,-0.2 0.768 104.2 58.0 -64.8 -27.1 4.9 44.2 52.2 71 72 A K H 3< S+ 0 0 140 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.645 87.5 102.3 -78.2 -14.4 5.8 44.6 48.5 72 73 A L S X< S- 0 0 29 -3,-1.1 3,-0.8 -4,-0.6 92,-0.1 -0.300 90.8 -78.8 -68.7 155.2 2.4 43.1 47.6 73 74 A S T 3 S- 0 0 95 1,-0.2 -29,-0.2 90,-0.2 -1,-0.1 -0.293 104.5 -13.2 -59.4 131.4 -0.4 45.4 46.4 74 75 A N T 3 S+ 0 0 64 1,-0.2 -30,-3.0 -3,-0.1 2,-0.4 0.891 99.8 139.7 41.2 61.3 -2.2 47.3 49.1 75 76 A T E < -h 44 0D 1 -3,-0.8 2,-0.4 -5,-0.3 -30,-0.2 -0.993 36.4-165.1-135.8 139.2 -0.8 45.2 52.0 76 77 A I E -h 45 0D 7 -32,-2.1 -30,-2.4 -2,-0.4 2,-0.6 -0.982 12.0-147.5-123.9 133.7 0.5 46.1 55.4 77 78 A V E -hj 46 100D 0 22,-3.0 24,-2.8 -2,-0.4 2,-0.6 -0.906 10.9-167.7-105.0 122.3 2.6 43.7 57.6 78 79 A L E -hj 47 101D 2 -32,-3.3 -30,-3.1 -2,-0.6 2,-0.7 -0.929 6.0-159.1-111.6 111.4 2.1 44.0 61.3 79 80 A C E -hj 48 102D 0 22,-2.9 24,-2.7 -2,-0.6 2,-0.4 -0.836 19.3-166.1 -91.4 117.6 4.7 42.2 63.4 80 81 A I E +hj 49 103D 1 -32,-2.2 -30,-3.0 -2,-0.7 2,-0.3 -0.882 21.7 134.2-113.1 133.9 3.1 41.6 66.8 81 82 A S E - j 0 104D 0 22,-1.4 24,-1.8 -2,-0.4 25,-0.3 -0.966 59.0-108.7-162.4 170.3 4.7 40.6 70.1 82 83 A A S S+ 0 0 8 -31,-0.5 22,-0.1 -32,-0.4 -30,-0.1 0.403 77.6 119.0 -87.2 -0.4 4.7 41.4 73.8 83 84 A D S S- 0 0 1 20,-0.1 23,-0.3 1,-0.1 -2,-0.2 -0.400 74.8-106.0 -63.1 143.5 8.3 42.9 73.5 84 85 A L >> - 0 0 2 1,-0.1 4,-2.2 20,-0.1 3,-1.5 -0.338 28.8-106.9 -69.6 156.9 8.2 46.6 74.5 85 86 A P H 3> S+ 0 0 2 0, 0.0 4,-0.6 0, 0.0 -1,-0.1 0.841 118.6 65.4 -51.7 -35.9 8.6 49.2 71.7 86 87 A F H 34 S+ 0 0 57 1,-0.2 3,-0.3 2,-0.2 -56,-0.0 0.858 111.3 34.9 -56.7 -36.5 12.1 49.9 72.9 87 88 A A H X4 S+ 0 0 2 -3,-1.5 3,-3.1 1,-0.2 -1,-0.2 0.831 103.3 71.7 -86.7 -35.9 13.1 46.4 71.9 88 89 A Q H >< S+ 0 0 1 -4,-2.2 3,-0.5 1,-0.3 -1,-0.2 0.563 90.2 64.1 -58.1 -7.9 10.8 46.1 68.8 89 90 A A T 3< S+ 0 0 44 -4,-0.6 -1,-0.3 -3,-0.3 -2,-0.1 0.427 92.2 63.7 -94.0 -0.5 13.1 48.5 67.1 90 91 A R T < S+ 0 0 97 -3,-3.1 2,-0.3 -37,-0.0 -1,-0.2 0.192 77.1 118.7-105.1 12.1 15.9 45.9 67.3 91 92 A F <> - 0 0 8 -3,-0.5 4,-1.0 1,-0.1 3,-0.5 -0.639 54.5-154.8 -83.5 136.2 14.0 43.6 65.1 92 93 A a T 4 S+ 0 0 42 -2,-0.3 -1,-0.1 -39,-0.2 -34,-0.0 0.567 87.1 62.9 -86.3 -10.8 15.7 42.6 61.8 93 94 A G T 4 S+ 0 0 0 -40,-0.1 -1,-0.2 1,-0.1 -27,-0.0 0.460 111.5 29.4 -95.4 0.1 12.4 41.8 60.0 94 95 A A T >4 S+ 0 0 4 -3,-0.5 3,-2.4 -6,-0.1 6,-0.2 0.699 85.4 101.3-123.7 -43.4 10.8 45.2 60.1 95 96 A E T 3< S+ 0 0 95 -4,-1.0 3,-0.1 1,-0.3 6,-0.1 -0.253 95.1 15.9 -52.5 121.9 13.5 48.0 60.1 96 97 A G T 3 S+ 0 0 79 1,-0.2 2,-0.7 4,-0.1 -1,-0.3 0.339 95.1 115.1 97.1 -6.6 13.8 49.4 56.6 97 98 A I X - 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