==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-JUN-11 3ZRD . COMPND 2 MOLECULE: THIOL PEROXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PSEUDOTUBERCULOSIS; . AUTHOR M.GABRIELSEN,C.E.ZETTERSTROM,D.WANG,M.ELOFSSON,A.J.ROE . 340 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14665.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 229 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 63 18.5 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 . 30 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 12.4 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 1 0 0 2 0 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 . 6 2 2 1 5 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 1 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 -6 A Q 0 0 210 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 149.2 -18.2 -17.0 32.4 2 -5 A G + 0 0 94 2,-0.1 2,-0.3 0, 0.0 0, 0.0 -0.308 360.0 79.0-106.5 44.8 -18.0 -13.2 32.2 3 -4 A I S S- 0 0 78 -2,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.960 79.0-113.1-145.9 156.3 -16.6 -13.0 28.6 4 -3 A D > + 0 0 99 -2,-0.3 3,-0.6 1,-0.1 -2,-0.1 -0.836 24.3 178.7 -99.9 109.2 -18.0 -13.3 25.0 5 -2 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.673 80.6 61.0 -77.8 -16.3 -16.8 -16.4 23.1 6 -1 A F T 3 S+ 0 0 189 2,-0.1 2,-0.7 0, 0.0 -2,-0.0 0.530 74.6 100.2 -90.2 -6.3 -19.0 -15.5 20.0 7 0 A T S < S- 0 0 86 -3,-0.6 3,-0.1 1,-0.0 -3,-0.0 -0.713 78.7-129.8 -78.0 113.2 -17.3 -12.1 19.4 8 1 A M - 0 0 174 -2,-0.7 3,-0.1 1,-0.1 -2,-0.1 -0.316 27.9 -91.9 -64.2 151.2 -14.9 -13.0 16.5 9 2 A T - 0 0 118 1,-0.1 -1,-0.1 15,-0.0 13,-0.1 -0.348 57.6 -84.0 -63.7 147.1 -11.2 -12.0 16.7 10 3 A Q + 0 0 25 13,-0.5 11,-1.9 11,-0.4 2,-0.4 -0.302 54.3 176.2 -57.4 129.4 -10.5 -8.6 15.2 11 4 A T E -A 20 0A 54 9,-0.2 2,-0.3 -3,-0.1 9,-0.2 -0.997 8.5-172.7-137.5 136.5 -9.9 -8.7 11.4 12 5 A V E -A 19 0A 0 7,-3.0 7,-3.5 -2,-0.4 2,-0.4 -0.844 21.7-120.4-122.1 163.2 -9.2 -5.9 9.0 13 6 A H E +Ab 18 159A 71 145,-1.9 147,-3.1 -2,-0.3 2,-0.3 -0.887 28.7 168.8-114.7 138.9 -9.0 -5.9 5.3 14 7 A F E > S-A 17 0A 42 3,-1.8 3,-1.6 -2,-0.4 120,-0.0 -0.958 76.1 -5.6-145.9 126.9 -6.1 -4.8 3.0 15 8 A Q T 3 S- 0 0 140 -2,-0.3 144,-0.0 1,-0.3 -1,-0.0 0.825 130.8 -57.5 54.8 38.2 -5.8 -5.5 -0.8 16 9 A G T 3 S+ 0 0 69 1,-0.2 -1,-0.3 0, 0.0 -3,-0.0 0.633 114.9 120.1 68.8 20.4 -9.1 -7.5 -0.5 17 10 A N E < -A 14 0A 89 -3,-1.6 -3,-1.8 2,-0.0 2,-0.3 -0.939 67.5-117.5-119.1 136.9 -7.4 -9.8 2.1 18 11 A P E -A 13 0A 79 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.556 33.0-169.5 -74.8 128.9 -8.4 -10.5 5.8 19 12 A V E -A 12 0A 9 -7,-3.5 -7,-3.0 -2,-0.3 2,-0.1 -0.983 18.5-125.4-124.0 124.7 -5.7 -9.4 8.3 20 13 A S E -A 11 0A 34 -2,-0.4 110,-1.8 -9,-0.2 111,-0.6 -0.412 18.5-162.5 -70.9 141.7 -5.6 -10.3 12.0 21 14 A V E -C 129 0B 6 -11,-1.9 -11,-0.4 108,-0.2 108,-0.2 -1.000 21.6-124.1-126.7 122.5 -5.3 -7.5 14.6 22 15 A A E -C 128 0B 27 106,-2.7 106,-0.6 -2,-0.4 2,-0.1 -0.365 65.9 -2.1 -71.4 147.5 -4.2 -8.4 18.1 23 16 A G S S- 0 0 36 104,-0.1 -13,-0.5 103,-0.1 2,-0.4 -0.327 90.5 -65.2 78.2-156.6 -6.2 -7.6 21.2 24 17 A K - 0 0 98 99,-0.5 103,-0.1 -2,-0.1 3,-0.1 -0.976 38.1-120.6-142.4 124.9 -9.5 -5.6 21.5 25 18 A L - 0 0 3 -2,-0.4 101,-0.2 101,-0.3 100,-0.1 -0.385 44.4-102.3 -59.4 130.0 -10.2 -2.0 20.7 26 19 A P - 0 0 13 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.309 41.9-144.8 -57.1 142.8 -11.5 -0.3 23.9 27 20 A Q > - 0 0 104 1,-0.1 3,-2.4 -3,-0.1 124,-0.3 -0.711 32.8 -67.0-108.0 163.5 -15.3 0.2 23.7 28 21 A I T 3 S+ 0 0 119 1,-0.3 124,-0.2 -2,-0.2 -1,-0.1 -0.192 123.5 25.1 -49.3 130.8 -17.6 3.0 25.0 29 22 A G T 3 S+ 0 0 56 122,-2.6 -1,-0.3 1,-0.4 123,-0.1 0.004 93.3 122.5 98.9 -26.4 -17.6 3.1 28.8 30 23 A D < - 0 0 74 -3,-2.4 121,-3.0 120,-0.1 2,-0.5 -0.348 67.8-118.1 -67.2 150.0 -14.2 1.5 29.1 31 24 A K B -E 150 0C 116 119,-0.2 119,-0.2 -3,-0.1 2,-0.1 -0.810 34.4-121.4 -89.3 120.6 -11.4 3.3 31.0 32 25 A A - 0 0 8 117,-3.4 2,-0.2 -2,-0.5 93,-0.1 -0.433 25.1-117.5 -65.5 139.0 -8.6 4.0 28.6 33 26 A K - 0 0 121 91,-0.2 -1,-0.1 -2,-0.1 14,-0.1 -0.563 30.6-106.0 -78.3 142.0 -5.2 2.5 29.5 34 27 A D - 0 0 102 -2,-0.2 2,-0.3 13,-0.1 -1,-0.1 -0.300 45.6-178.6 -63.0 147.2 -2.3 4.9 30.2 35 28 A F - 0 0 10 2,-0.0 12,-2.5 89,-0.0 2,-0.4 -0.972 24.4-145.9-145.9 162.5 0.3 5.0 27.4 36 29 A T E +F 46 0D 65 -2,-0.3 2,-0.2 10,-0.2 10,-0.2 -0.997 25.8 168.6-133.2 124.0 3.6 6.6 26.5 37 30 A L E -F 45 0D 0 8,-2.5 8,-3.4 -2,-0.4 2,-0.5 -0.791 34.9 -97.0-129.7 172.8 4.5 7.5 22.9 38 31 A V E -FG 44 114D 0 76,-2.3 76,-2.8 -2,-0.2 6,-0.2 -0.851 30.4-151.2-102.8 126.1 7.2 9.5 21.1 39 32 A A > - 0 0 10 4,-2.5 3,-2.2 -2,-0.5 74,-0.1 -0.209 39.2 -88.6 -83.6 172.8 6.7 13.1 19.9 40 33 A K T 3 S+ 0 0 143 72,-0.4 59,-0.1 1,-0.3 73,-0.1 0.662 128.4 52.2 -56.3 -24.4 8.3 14.9 16.9 41 34 A D T 3 S- 0 0 106 2,-0.1 -1,-0.3 55,-0.0 3,-0.1 0.247 120.4-108.5 -97.0 7.8 11.3 16.0 19.1 42 35 A L S < S+ 0 0 27 -3,-2.2 -2,-0.1 1,-0.3 2,-0.1 0.391 75.3 136.9 76.1 4.8 11.9 12.4 20.3 43 36 A S - 0 0 49 1,-0.1 -4,-2.5 -5,-0.1 2,-0.4 -0.388 60.2-108.0 -75.6 156.9 10.6 13.2 23.8 44 37 A D E -F 38 0D 92 -6,-0.2 2,-0.5 -3,-0.1 -6,-0.2 -0.749 31.4-164.5 -89.6 130.3 8.2 10.7 25.6 45 38 A V E -F 37 0D 23 -8,-3.4 -8,-2.5 -2,-0.4 2,-0.3 -0.981 4.5-155.0-120.2 118.7 4.6 11.9 25.9 46 39 A A E > -F 36 0D 23 -2,-0.5 3,-1.7 -10,-0.2 -10,-0.2 -0.702 24.5-126.6 -93.4 149.0 2.2 10.1 28.4 47 40 A L G > S+ 0 0 0 -12,-2.5 3,-2.0 -2,-0.3 -1,-0.1 0.889 112.7 63.8 -55.4 -36.6 -1.6 10.0 28.0 48 41 A S G > S+ 0 0 70 -13,-0.3 3,-1.7 1,-0.3 -1,-0.3 0.720 84.4 74.3 -59.4 -23.8 -1.7 11.4 31.6 49 42 A S G < S+ 0 0 78 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.623 94.4 53.6 -64.8 -14.7 0.1 14.6 30.3 50 43 A F G X S+ 0 0 25 -3,-2.0 3,-2.1 -4,-0.2 -1,-0.3 0.089 81.0 163.1-106.6 21.6 -3.4 15.6 28.8 51 44 A A T < + 0 0 81 -3,-1.7 97,-0.1 1,-0.3 3,-0.1 -0.046 66.4 13.3 -44.4 131.6 -5.3 15.2 32.1 52 45 A G T 3 S+ 0 0 43 95,-1.3 -1,-0.3 1,-0.2 2,-0.2 0.045 104.8 105.5 88.0 -25.8 -8.8 16.9 32.0 53 46 A K S < S- 0 0 80 -3,-2.1 96,-0.3 94,-0.1 2,-0.2 -0.539 75.5-114.5 -84.8 152.4 -8.8 17.4 28.2 54 47 A R E -h 85 0D 52 30,-3.0 32,-2.3 -2,-0.2 2,-0.4 -0.633 36.0-150.1 -79.8 145.5 -10.8 15.3 25.7 55 48 A K E -hI 86 145D 0 90,-2.2 90,-2.9 -2,-0.2 2,-0.6 -0.980 15.7-158.8-124.3 134.7 -8.6 13.2 23.4 56 49 A V E -hI 87 144D 0 30,-2.7 32,-3.4 -2,-0.4 2,-0.9 -0.953 11.1-161.1-106.1 111.6 -9.0 12.1 19.9 57 50 A L E -hI 88 143D 0 86,-3.2 86,-2.3 -2,-0.6 2,-0.8 -0.868 9.0-173.6 -94.2 103.9 -6.7 9.1 19.2 58 51 A N E -hI 89 142D 0 30,-2.5 32,-2.2 -2,-0.9 2,-0.4 -0.900 10.1-165.4-104.8 98.0 -6.5 9.0 15.4 59 52 A I E +hI 90 141D 0 82,-3.0 82,-2.1 -2,-0.8 32,-0.2 -0.806 10.0 177.1 -98.7 129.1 -4.6 5.8 14.7 60 53 A F - 0 0 12 30,-2.8 32,-0.5 -2,-0.4 78,-0.4 -0.977 40.2-134.2-130.6 148.1 -3.1 5.0 11.3 61 54 A P S S- 0 0 17 0, 0.0 31,-0.7 0, 0.0 77,-0.4 0.942 99.2 -9.9 -59.4 -45.0 -1.0 2.3 9.7 62 55 A S - 0 0 35 29,-0.1 28,-0.0 30,-0.1 36,-0.0 -0.976 45.3-175.6-155.3 143.3 1.1 5.2 8.2 63 56 A I + 0 0 1 -2,-0.3 2,-1.5 -3,-0.2 39,-0.4 0.207 55.9 117.2-115.2 7.1 0.8 9.0 7.9 64 57 A D + 0 0 17 37,-0.1 2,-0.3 38,-0.1 37,-0.1 -0.616 46.3 122.9 -80.5 86.2 3.9 9.2 5.7 65 58 A T - 0 0 53 -2,-1.5 37,-0.9 35,-0.5 3,-0.1 -0.996 58.5-151.0-150.3 147.3 2.3 10.6 2.5 66 59 A G S S+ 0 0 84 -2,-0.3 2,-0.3 1,-0.2 35,-0.1 0.361 91.9 43.6 -94.3 0.8 2.6 13.6 0.2 67 60 A V + 0 0 119 2,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.966 66.4 165.8-152.1 126.6 -1.1 13.4 -0.7 68 61 A a - 0 0 41 -2,-0.3 2,-0.2 34,-0.1 -5,-0.0 -0.953 41.4 -90.7-140.6 160.7 -4.2 12.8 1.5 69 62 A A >> - 0 0 45 -2,-0.3 4,-1.1 1,-0.1 3,-1.0 -0.481 33.1-128.6 -70.2 137.4 -8.0 13.0 1.4 70 63 A A H 3> S+ 0 0 79 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.825 107.5 64.2 -55.3 -35.6 -9.3 16.4 2.5 71 64 A S H 3> S+ 0 0 36 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.824 97.7 54.6 -57.0 -39.8 -11.7 14.6 5.0 72 65 A V H <> S+ 0 0 10 -3,-1.0 4,-1.7 2,-0.2 -1,-0.2 0.953 115.9 38.1 -59.7 -51.5 -8.6 13.2 7.0 73 66 A R H X S+ 0 0 75 -4,-1.1 4,-2.5 1,-0.2 -2,-0.2 0.904 114.0 55.0 -66.1 -47.6 -7.3 16.8 7.4 74 67 A K H X S+ 0 0 113 -4,-3.2 4,-2.7 2,-0.2 -1,-0.2 0.865 107.7 49.9 -55.5 -44.2 -10.8 18.3 8.0 75 68 A F H X S+ 0 0 3 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.937 112.6 46.3 -62.0 -49.0 -11.6 15.9 10.8 76 69 A N H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.905 114.9 48.3 -60.3 -39.9 -8.3 16.6 12.6 77 70 A Q H X S+ 0 0 78 -4,-2.5 4,-1.2 2,-0.2 -2,-0.2 0.935 114.1 44.4 -65.4 -51.4 -8.8 20.4 12.1 78 71 A L H < S+ 0 0 77 -4,-2.7 4,-0.5 2,-0.2 3,-0.4 0.915 115.8 47.0 -60.6 -48.0 -12.4 20.4 13.4 79 72 A A H >< S+ 0 0 0 -4,-2.7 3,-1.3 1,-0.2 -2,-0.2 0.913 112.0 50.5 -62.0 -44.9 -11.6 18.2 16.4 80 73 A G H 3< S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.3 5,-0.2 0.707 105.9 57.2 -64.9 -24.0 -8.5 20.3 17.3 81 74 A E T 3< S+ 0 0 120 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.549 86.3 100.8 -84.4 -10.3 -10.6 23.5 17.1 82 75 A L S X S- 0 0 62 -3,-1.3 3,-0.7 -4,-0.5 2,-0.1 -0.439 87.8 -92.0 -73.2 151.1 -13.1 22.2 19.8 83 76 A E T 3 S+ 0 0 168 1,-0.2 -29,-0.1 -2,-0.1 -1,-0.1 -0.376 102.7 2.8 -66.4 142.0 -12.7 23.5 23.3 84 77 A N T 3 S+ 0 0 83 1,-0.2 -30,-3.0 -31,-0.1 2,-0.4 0.883 102.5 128.6 51.2 49.2 -10.5 21.5 25.8 85 78 A T E < -h 54 0D 4 -3,-0.7 2,-0.4 -5,-0.2 -30,-0.2 -0.998 39.5-169.4-137.7 139.8 -9.5 18.9 23.1 86 79 A V E -h 55 0D 4 -32,-2.3 -30,-2.7 -2,-0.4 2,-0.5 -0.980 13.2-147.9-124.8 140.5 -6.3 17.4 21.8 87 80 A V E -hj 56 110D 0 22,-2.9 24,-2.9 -2,-0.4 2,-0.6 -0.943 10.3-164.8-107.1 125.2 -5.9 15.3 18.6 88 81 A L E -hj 57 111D 0 -32,-3.4 -30,-2.5 -2,-0.5 2,-0.8 -0.949 4.3-159.5-114.7 106.4 -3.2 12.6 18.8 89 82 A C E -hj 58 112D 0 22,-2.8 24,-2.7 -2,-0.6 2,-0.4 -0.819 19.9-169.5 -87.6 109.6 -2.3 11.2 15.3 90 83 A I E +hj 59 113D 0 -32,-2.2 -30,-2.8 -2,-0.8 2,-0.3 -0.864 18.3 140.9-109.7 137.4 -0.6 7.9 16.2 91 84 A S E - 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0 0 21 -3,-1.6 3,-1.4 3,-0.2 -1,-0.2 -0.837 59.0-113.4-100.7 133.2 -3.0 22.2 12.7 108 101 A S T 3 S+ 0 0 85 -2,-0.4 3,-0.1 1,-0.3 -28,-0.0 -0.377 97.2 2.0 -62.8 133.1 -3.8 23.7 16.2 109 102 A N T 3 S+ 0 0 79 1,-0.2 -22,-2.9 -2,-0.1 2,-0.5 0.720 98.1 124.5 59.4 28.2 -4.0 21.1 19.0 110 103 A V E < - j 0 87D 15 -3,-1.4 2,-0.4 -24,-0.2 -3,-0.2 -0.989 37.1-178.2-119.4 116.5 -3.0 18.2 16.6 111 104 A I E - j 0 88D 68 -24,-2.9 -22,-2.8 -2,-0.5 2,-0.4 -0.944 19.6-139.2-117.0 135.2 0.1 16.2 17.8 112 105 A T E - j 0 89D 17 -2,-0.4 -72,-0.4 -24,-0.2 2,-0.4 -0.779 21.6-170.3 -94.2 139.2 1.8 13.3 16.0 113 106 A L E - j 0 90D 0 -24,-2.7 -22,-1.7 -2,-0.4 2,-0.3 -0.997 8.9-143.7-134.3 138.6 3.0 10.4 18.2 114 107 A S E > -Gj 38 91D 0 -76,-2.8 -76,-2.3 -2,-0.4 3,-0.7 -0.821 18.2-140.6-106.7 144.8 5.1 7.4 17.2 115 108 A T T 3 S+ 0 0 14 -24,-1.8 3,-0.4 -2,-0.3 -23,-0.1 0.411 76.7 110.2 -76.9 1.0 5.0 3.8 18.3 116 109 A L T 3 S+ 0 0 27 -23,-0.3 2,-0.3 1,-0.3 3,-0.2 0.876 81.1 45.8 -43.2 -47.1 8.9 4.0 18.3 117 110 A R S < S+ 0 0 33 -3,-0.7 -1,-0.3 1,-0.2 -3,-0.1 -0.898 119.9 6.7-141.8 110.6 8.6 3.7 22.2 118 111 A G > - 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