==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER REDUCTASE 15-FEB-93 2PIA . COMPND 2 MOLECULE: PHTHALATE DIOXYGENASE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA CEPACIA; . AUTHOR C.C.CORRELL,C.J.BATIE,D.P.BALLOU,M.L.LUDWIG . 321 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15495.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 201 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 49 15.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 33 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 13.4 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 0 2 0 2 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 1 1 1 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 . 2 2 1 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 1 1 0 1 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 1 A T 0 0 19 0, 0.0 264,-0.1 0, 0.0 263,-0.1 0.000 360.0 360.0 360.0 118.3 -4.6 13.4 14.4 2 2 A T > - 0 0 67 1,-0.1 4,-1.9 261,-0.0 6,-0.2 -0.544 360.0-106.2 -84.0 164.2 -7.2 16.0 15.4 3 3 A P T 4>S+ 0 0 23 0, 0.0 5,-2.6 0, 0.0 3,-0.1 0.933 122.8 53.3 -55.7 -35.7 -6.3 19.4 16.9 4 4 A Q T >45S+ 0 0 127 1,-0.3 3,-1.6 2,-0.2 6,-0.0 0.921 107.6 47.6 -67.7 -44.4 -7.6 18.1 20.2 5 5 A E T 345S+ 0 0 120 1,-0.3 -1,-0.3 2,-0.1 0, 0.0 0.803 108.9 58.4 -62.3 -28.2 -5.3 15.0 20.1 6 6 A D T 3<5S- 0 0 60 -4,-1.9 -1,-0.3 -3,-0.1 -2,-0.2 0.370 125.4-101.8 -85.0 4.7 -2.6 17.4 19.2 7 7 A G T < 5 + 0 0 48 -3,-1.6 -3,-0.2 1,-0.2 -2,-0.1 0.589 65.9 157.3 93.3 9.9 -3.1 19.4 22.4 8 8 A F < - 0 0 24 -5,-2.6 2,-0.3 -6,-0.2 91,-0.3 -0.366 36.6-129.2 -68.3 152.0 -5.0 22.3 21.0 9 9 A L E -A 98 0A 62 89,-3.5 89,-2.4 -2,-0.0 2,-0.8 -0.702 15.6-120.6 -97.5 148.6 -7.2 24.3 23.3 10 10 A R E +A 97 0A 126 -2,-0.3 87,-0.2 87,-0.2 2,-0.2 -0.842 42.2 169.7 -93.7 107.0 -10.8 25.1 22.6 11 11 A L E -A 96 0A 3 85,-2.9 85,-2.1 -2,-0.8 2,-0.4 -0.418 26.9-124.9-104.4 179.7 -11.3 28.9 22.5 12 12 A K E -AB 95 29A 87 17,-2.5 17,-2.2 83,-0.3 2,-1.1 -0.981 18.9-120.5-130.0 136.7 -14.1 31.1 21.4 13 13 A I E + B 0 28A 0 81,-3.0 80,-3.6 -2,-0.4 15,-0.2 -0.738 34.5 175.5 -75.6 101.5 -14.1 33.9 18.8 14 14 A A E + 0 0 39 13,-2.1 2,-0.3 -2,-1.1 -1,-0.2 0.733 65.7 10.0 -77.9 -25.9 -15.3 36.8 21.1 15 15 A S E - B 0 27A 24 12,-1.2 12,-2.3 -3,-0.1 2,-0.4 -0.973 55.2-175.7-160.5 131.8 -14.9 39.5 18.4 16 16 A K E + B 0 26A 43 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.978 18.5 165.3-133.6 117.8 -14.3 39.6 14.7 17 17 A E E - B 0 25A 82 8,-2.0 8,-3.2 -2,-0.4 2,-0.5 -1.000 38.7-123.7-133.6 141.3 -13.9 43.0 13.0 18 18 A K E + B 0 24A 135 -2,-0.4 6,-0.3 6,-0.3 3,-0.1 -0.718 32.8 174.1 -75.8 122.7 -12.6 44.1 9.6 19 19 A I E + 0 0 54 4,-2.9 2,-0.3 -2,-0.5 136,-0.3 0.527 60.6 2.5-113.3 -14.1 -9.8 46.6 10.4 20 20 A A E > S- B 0 23A 10 3,-1.6 3,-1.6 134,-0.1 -1,-0.3 -0.937 102.5 -58.7-151.8 174.1 -8.3 47.4 7.0 21 21 A R T 3 S- 0 0 107 130,-2.8 133,-0.1 -2,-0.3 3,-0.1 -0.436 127.1 -5.7 -53.5 120.9 -9.0 46.5 3.4 22 22 A D T 3 S+ 0 0 76 -2,-0.1 53,-3.0 1,-0.1 2,-0.5 0.523 113.7 108.4 67.8 5.4 -8.7 42.7 3.4 23 23 A I E < -BC 20 74A 9 -3,-1.6 -4,-2.9 51,-0.2 -3,-1.6 -0.968 45.2-172.6-121.2 127.9 -7.5 42.5 7.1 24 24 A W E -BC 18 73A 43 49,-2.4 49,-2.6 -2,-0.5 2,-0.4 -0.927 14.2-142.4-116.1 142.5 -9.6 41.2 9.9 25 25 A S E -BC 17 72A 9 -8,-3.2 -8,-2.0 -2,-0.4 2,-0.4 -0.834 14.6-164.5-101.3 134.0 -8.9 41.2 13.7 26 26 A F E -BC 16 71A 0 45,-2.9 45,-2.2 -2,-0.4 2,-0.5 -0.982 7.9-159.9-117.6 134.6 -9.9 38.3 15.9 27 27 A E E -BC 15 70A 49 -12,-2.3 -13,-2.1 -2,-0.4 -12,-1.2 -0.967 15.2-164.2-109.1 120.3 -10.1 38.3 19.7 28 28 A L E +BC 13 69A 0 41,-3.0 41,-2.2 -2,-0.5 2,-0.3 -0.935 11.9 172.5-111.4 129.6 -10.0 34.8 21.1 29 29 A T E -BC 12 68A 24 -17,-2.2 -17,-2.5 -2,-0.4 39,-0.1 -0.879 41.0 -95.8-130.6 161.3 -11.0 34.0 24.7 30 30 A D > - 0 0 36 37,-0.5 3,-2.1 4,-0.5 -19,-0.2 -0.682 38.0-127.0 -73.2 136.3 -11.5 30.9 26.8 31 31 A P T 3 S+ 0 0 52 0, 0.0 -1,-0.1 0, 0.0 -20,-0.1 0.684 108.5 40.7 -64.8 -17.9 -15.3 30.1 26.7 32 32 A Q T 3 S- 0 0 164 2,-0.1 -2,-0.0 0, 0.0 0, 0.0 0.172 120.4-106.3-108.2 9.1 -15.6 29.9 30.5 33 33 A G < + 0 0 65 -3,-2.1 3,-0.1 1,-0.2 0, 0.0 0.644 64.0 157.3 79.8 15.5 -13.4 32.9 31.0 34 34 A A - 0 0 41 1,-0.1 -4,-0.5 -5,-0.0 -1,-0.2 -0.411 50.8 -95.6 -69.8 150.4 -10.3 31.1 32.3 35 35 A P - 0 0 88 0, 0.0 32,-0.2 0, 0.0 -1,-0.1 -0.338 43.5-128.2 -62.2 143.1 -6.9 32.8 32.0 36 36 A L - 0 0 3 30,-3.0 32,-0.1 1,-0.2 64,-0.0 -0.525 34.2 -75.8 -90.7 160.9 -5.0 31.6 28.9 37 37 A P - 0 0 35 0, 0.0 -1,-0.2 0, 0.0 2,-0.0 -0.283 60.6-105.2 -50.1 138.7 -1.4 30.3 28.6 38 38 A P + 0 0 98 0, 0.0 2,-0.3 0, 0.0 26,-0.1 -0.287 41.8 179.7 -64.3 156.7 1.1 33.1 29.0 39 39 A F - 0 0 25 24,-0.5 2,-0.3 61,-0.1 3,-0.0 -0.965 16.9-142.1-146.9 163.5 3.1 34.5 26.0 40 40 A E > - 0 0 54 -2,-0.3 3,-1.6 1,-0.1 19,-0.2 -0.862 46.4 -67.0-120.9 165.7 5.7 37.2 25.3 41 41 A A T 3 S+ 0 0 0 -2,-0.3 66,-0.4 1,-0.2 64,-0.2 -0.153 119.7 31.8 -46.4 141.2 6.1 39.5 22.3 42 42 A G T 3 S+ 0 0 0 17,-0.4 62,-0.4 1,-0.3 -1,-0.2 0.323 87.1 143.5 90.2 -9.6 6.9 37.8 19.1 43 43 A A < - 0 0 1 -3,-1.6 16,-2.4 60,-0.2 2,-0.3 -0.352 32.7-157.9 -70.5 148.5 5.0 34.7 20.0 44 44 A N E -DE 58 102A 7 58,-2.1 58,-3.3 14,-0.2 2,-0.3 -0.881 6.6-168.7-119.9 153.3 3.0 32.7 17.4 45 45 A L E -D 57 0A 0 12,-2.4 12,-2.8 -2,-0.3 2,-0.4 -0.948 19.9-123.5-139.5 159.5 0.1 30.2 17.6 46 46 A T E -D 56 0A 6 54,-0.3 53,-2.8 -2,-0.3 2,-0.4 -0.863 20.9-161.2-107.2 132.9 -1.6 27.8 15.3 47 47 A V E -DF 55 98A 0 8,-2.8 8,-2.4 -2,-0.4 2,-0.8 -0.958 18.1-133.9-114.4 129.9 -5.3 28.0 14.5 48 48 A A E -D 54 0A 19 49,-2.7 49,-0.5 -2,-0.4 6,-0.2 -0.830 31.6-149.6 -82.1 109.8 -7.3 25.1 13.0 49 49 A V > - 0 0 5 4,-3.0 3,-2.5 -2,-0.8 37,-0.1 -0.433 26.6 -98.9 -85.6 159.9 -9.3 26.9 10.3 50 50 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 32,-0.1 0.824 119.5 58.6 -56.8 -26.7 -12.8 25.8 9.3 51 51 A N T 3 S- 0 0 80 31,-0.2 3,-0.1 30,-0.1 31,-0.0 0.384 122.0-100.7 -80.3 6.6 -11.6 23.9 6.2 52 52 A G S < S+ 0 0 52 -3,-2.5 -1,-0.1 1,-0.3 2,-0.1 0.236 83.2 125.8 96.6 -15.8 -9.4 21.7 8.3 53 53 A S - 0 0 7 -5,-0.1 -4,-3.0 28,-0.1 2,-0.4 -0.345 54.0-135.2 -72.6 157.1 -6.1 23.5 7.6 54 54 A R E -D 48 0A 17 -6,-0.2 2,-0.3 -3,-0.1 -6,-0.2 -0.975 23.8-175.6-116.0 130.2 -3.8 24.8 10.3 55 55 A R E -D 47 0A 16 -8,-2.4 -8,-2.8 -2,-0.4 2,-0.4 -0.957 19.5-131.0-131.1 142.8 -2.4 28.3 10.0 56 56 A T E +D 46 0A 33 216,-0.6 2,-0.3 -2,-0.3 -10,-0.2 -0.796 26.0 178.0 -98.3 130.4 0.1 30.2 12.2 57 57 A Y E -D 45 0A 32 -12,-2.8 -12,-2.4 -2,-0.4 2,-0.3 -0.960 26.9-118.3-131.6 145.1 -0.6 33.8 13.3 58 58 A S E -D 44 0A 6 -2,-0.3 14,-0.4 14,-0.2 2,-0.3 -0.687 27.1-120.2 -78.5 141.8 1.4 36.3 15.5 59 59 A L + 0 0 0 -16,-2.4 -17,-0.4 -2,-0.3 69,-0.2 -0.558 30.6 179.2 -78.0 130.9 -0.1 37.5 18.8 60 60 A C + 0 0 2 10,-2.5 -1,-0.1 -2,-0.3 11,-0.1 0.426 44.3 96.6-120.1 6.8 -0.4 41.3 18.6 61 61 A N S S- 0 0 5 9,-0.5 2,-0.3 1,-0.1 71,-0.1 -0.355 91.0 -74.1 -88.6 164.7 -2.0 42.2 22.0 62 62 A D > - 0 0 28 1,-0.1 3,-2.2 69,-0.1 -1,-0.1 -0.525 40.7-137.2 -56.7 127.0 -0.1 43.4 25.1 63 63 A S T 3 S+ 0 0 28 65,-0.3 -24,-0.5 -2,-0.3 -1,-0.1 0.503 97.3 71.0 -71.4 -8.5 1.6 40.3 26.6 64 64 A Q T 3 S+ 0 0 132 -26,-0.1 2,-0.3 2,-0.0 -1,-0.3 0.693 77.5 98.8 -83.7 -8.2 0.6 41.3 30.1 65 65 A E < + 0 0 49 -3,-2.2 -4,-0.1 1,-0.1 -29,-0.0 -0.543 46.9 179.9 -76.7 137.7 -3.0 40.4 29.3 66 66 A R + 0 0 120 -2,-0.3 -30,-3.0 1,-0.1 -1,-0.1 0.394 69.1 65.9-112.5 -3.8 -4.1 36.9 30.5 67 67 A N S S+ 0 0 94 -32,-0.2 -37,-0.5 1,-0.1 2,-0.3 0.614 102.1 16.2-103.8 -18.8 -7.6 36.9 29.2 68 68 A R E -C 29 0A 64 -39,-0.1 2,-0.4 -32,-0.1 -39,-0.2 -0.981 53.6-137.9-150.8 162.1 -7.5 37.0 25.4 69 69 A Y E -C 28 0A 4 -41,-2.2 -41,-3.0 -2,-0.3 2,-0.5 -0.969 21.2-157.8-118.1 135.9 -5.3 36.5 22.4 70 70 A V E +C 27 0A 15 -2,-0.4 -10,-2.5 -43,-0.2 -9,-0.5 -0.982 15.3 172.5-118.7 122.8 -5.6 39.0 19.5 71 71 A I E -C 26 0A 0 -45,-2.2 -45,-2.9 -2,-0.5 2,-0.4 -0.900 20.5-149.3-121.6 157.6 -4.6 38.1 15.9 72 72 A A E -C 25 0A 6 -14,-0.4 2,-0.5 -2,-0.3 -14,-0.2 -1.000 16.0-166.9-130.9 122.9 -4.9 40.0 12.6 73 73 A V E -C 24 0A 2 -49,-2.6 -49,-2.4 -2,-0.4 2,-0.4 -0.969 12.8-144.6-120.5 120.6 -5.3 37.9 9.4 74 74 A K E -C 23 0A 94 -2,-0.5 2,-0.7 -51,-0.2 -51,-0.2 -0.760 24.5-124.1 -79.7 130.3 -5.0 39.2 5.8 75 75 A R - 0 0 54 -53,-3.0 2,-0.9 -2,-0.4 3,-0.1 -0.699 23.9-157.1 -75.9 115.0 -7.4 37.5 3.4 76 76 A D > - 0 0 38 -2,-0.7 3,-1.6 1,-0.2 8,-0.4 -0.815 14.2-175.7-102.5 97.3 -5.2 36.0 0.7 77 77 A S T 3 S+ 0 0 79 -2,-0.9 -1,-0.2 1,-0.3 -2,-0.0 0.747 90.9 44.1 -60.9 -27.1 -7.3 35.5 -2.5 78 78 A N T 3 S+ 0 0 119 -3,-0.1 -1,-0.3 2,-0.0 153,-0.2 0.197 99.0 103.0 -97.7 8.8 -4.3 33.9 -4.2 79 79 A G S < S- 0 0 17 -3,-1.6 -4,-0.0 1,-0.1 0, 0.0 -0.002 91.3 -85.7 -80.3-160.5 -3.4 31.8 -1.2 80 80 A R - 0 0 102 1,-0.0 -3,-0.1 4,-0.0 -1,-0.1 0.484 68.9 -95.4 -88.6 -3.2 -3.9 28.1 -0.4 81 81 A G S > S+ 0 0 20 -5,-0.3 4,-2.5 -28,-0.0 -30,-0.1 0.178 100.5 101.4 112.1 -16.3 -7.5 28.5 1.0 82 82 A G H > S+ 0 0 1 2,-0.2 4,-2.2 1,-0.2 -31,-0.2 0.931 84.7 40.2 -72.4 -46.8 -6.7 28.8 4.7 83 83 A S H > S+ 0 0 16 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.902 116.4 52.8 -70.4 -36.5 -6.9 32.5 5.3 84 84 A I H > S+ 0 0 44 -8,-0.4 4,-3.1 1,-0.2 5,-0.4 0.956 110.8 47.8 -58.1 -49.2 -10.0 32.6 3.0 85 85 A S H X S+ 0 0 4 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.903 113.1 47.1 -56.9 -44.8 -11.5 29.9 5.1 86 86 A F H < S+ 0 0 0 -4,-2.2 4,-0.4 2,-0.2 -2,-0.2 0.929 119.1 39.5 -72.8 -34.6 -10.8 31.6 8.4 87 87 A I H < S+ 0 0 4 -4,-2.7 3,-0.3 -5,-0.1 -2,-0.2 0.944 124.6 35.6 -78.9 -43.4 -12.1 35.0 7.2 88 88 A D H < S+ 0 0 81 -4,-3.1 -3,-0.2 -5,-0.3 -2,-0.2 0.849 119.3 42.3 -81.6 -38.3 -15.1 33.8 5.3 89 89 A D S < S+ 0 0 103 -4,-2.1 2,-0.3 -5,-0.4 -1,-0.2 0.210 95.4 86.6-101.0 9.1 -16.4 30.8 7.2 90 90 A T - 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