==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 21-APR-13 4BK2 . COMPND 2 MOLECULE: PROBABLE SALICYLATE MONOOXYGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS JOSTII; . AUTHOR R.ORRU,S.MONTERSINO,A.BARENDREGT,A.H.WESTPHAL,E.VAN DUIJN,A. . 393 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16967.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 281 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 61 15.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 20 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 28.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 1 0 1 0 0 1 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 0 0 2 1 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 0 PARALLEL BRIDGES PER LADDER . 1 1 0 3 2 1 0 1 1 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 0 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 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 3 A N 0 0 95 0, 0.0 3,-0.3 0, 0.0 26,-0.2 0.000 360.0 360.0 360.0-179.7 33.9 11.9 -8.1 2 4 A L > + 0 0 0 24,-2.3 3,-2.7 21,-0.2 27,-0.4 0.051 360.0 136.0-112.6 24.0 30.7 10.0 -8.7 3 5 A Q T 3 S+ 0 0 128 23,-0.3 -1,-0.2 1,-0.3 26,-0.1 0.785 79.0 42.3 -42.9 -44.4 28.5 12.2 -10.9 4 6 A D T 3 S+ 0 0 121 -3,-0.3 -1,-0.3 24,-0.1 2,-0.2 0.546 93.9 105.9 -86.0 -1.5 27.5 9.4 -13.2 5 7 A A < - 0 0 0 -3,-2.7 24,-3.1 22,-0.1 2,-0.5 -0.552 50.9-158.6 -89.0 140.6 26.9 6.7 -10.6 6 8 A R E -a 29 0A 88 -2,-0.2 149,-1.9 22,-0.2 150,-1.2 -0.958 14.6-179.2-113.4 123.2 23.5 5.4 -9.3 7 9 A I E -ab 30 156A 1 22,-2.5 24,-2.2 -2,-0.5 2,-0.4 -0.991 12.4-158.6-123.4 137.7 23.4 3.7 -5.9 8 10 A I E -ab 31 157A 8 148,-1.7 150,-2.6 -2,-0.4 2,-0.5 -0.930 7.7-159.0-115.2 135.3 20.4 2.2 -4.2 9 11 A I E -ab 32 158A 0 22,-2.2 24,-2.9 -2,-0.4 2,-0.9 -0.968 6.0-155.9-119.0 117.1 20.4 1.8 -0.4 10 12 A A E +ab 33 159A 8 148,-2.9 150,-2.5 -2,-0.5 24,-0.2 -0.845 69.4 36.6 -91.4 105.1 18.2 -0.7 1.3 11 13 A G - 0 0 11 22,-2.6 23,-0.2 -2,-0.9 150,-0.1 0.042 58.8-147.1 124.8 136.7 17.8 0.6 4.9 12 14 A G + 0 0 2 4,-0.1 22,-0.1 20,-0.1 149,-0.1 -0.044 54.5 114.8-127.0 33.7 17.5 4.0 6.5 13 15 A G S > S- 0 0 28 147,-0.5 4,-2.6 26,-0.1 5,-0.3 -0.004 92.0 -69.2 -84.2-163.9 19.2 3.7 9.9 14 16 A I H > S+ 0 0 7 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.932 136.1 52.4 -58.3 -42.0 22.3 5.5 10.9 15 17 A G H > S+ 0 0 12 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.925 111.7 41.7 -57.2 -51.2 24.2 3.3 8.5 16 18 A G H > S+ 0 0 0 144,-0.3 4,-1.9 1,-0.2 -1,-0.2 0.867 115.8 49.8 -73.3 -36.0 22.1 3.9 5.5 17 19 A A H X S+ 0 0 3 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.888 109.6 52.0 -64.7 -41.8 21.8 7.6 6.1 18 20 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.3 -2,-0.2 0.908 111.8 46.8 -62.7 -43.0 25.5 8.0 6.7 19 21 A N H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 5,-0.3 0.846 108.9 53.8 -66.9 -36.8 26.1 6.2 3.4 20 22 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 5,-0.2 0.940 112.8 45.1 -59.8 -46.5 23.5 8.4 1.6 21 23 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.956 112.6 49.4 -62.8 -52.5 25.3 11.5 2.8 22 24 A A H X S+ 0 0 2 -4,-2.4 4,-0.6 1,-0.2 -1,-0.2 0.899 116.7 41.3 -53.9 -48.1 28.9 10.3 2.0 23 25 A L H ><>S+ 0 0 0 -4,-2.2 5,-1.9 2,-0.2 3,-0.8 0.901 112.7 51.7 -71.9 -41.6 28.0 9.3 -1.6 24 26 A A H ><5S+ 0 0 8 -4,-2.4 3,-1.4 -5,-0.3 -1,-0.2 0.806 103.1 60.3 -69.9 -24.8 25.8 12.3 -2.4 25 27 A Q H 3<5S+ 0 0 89 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.791 102.3 54.2 -68.0 -26.4 28.6 14.6 -1.3 26 28 A K T <<5S- 0 0 61 -3,-0.8 -24,-2.3 -4,-0.6 -23,-0.3 0.397 126.5-103.2 -85.6 2.9 30.7 12.9 -4.0 27 29 A G T < 5S+ 0 0 34 -3,-1.4 -3,-0.2 1,-0.3 -2,-0.1 0.477 71.7 146.8 87.8 4.7 28.0 13.8 -6.6 28 30 A A < - 0 0 9 -5,-1.9 2,-0.7 -24,-0.1 -1,-0.3 -0.401 55.0-114.9 -67.5 149.3 26.5 10.3 -6.9 29 31 A N E -a 6 0A 89 -24,-3.1 -22,-2.5 -27,-0.4 2,-0.4 -0.810 41.9-169.9 -81.5 115.4 22.8 9.8 -7.6 30 32 A V E -a 7 0A 1 -2,-0.7 95,-3.4 93,-0.3 2,-0.4 -0.959 19.0-179.1-120.9 131.8 21.5 8.2 -4.4 31 33 A T E -ac 8 125A 32 -24,-2.2 -22,-2.2 -2,-0.4 2,-0.4 -0.997 11.4-168.5-125.1 126.7 18.1 6.6 -3.8 32 34 A L E -ac 9 126A 2 93,-2.5 95,-2.0 -2,-0.4 2,-0.6 -0.963 8.2-157.7-121.8 130.7 17.4 5.2 -0.3 33 35 A F E -ac 10 127A 6 -24,-2.9 -22,-2.6 -2,-0.4 2,-0.5 -0.920 9.8-173.6-109.0 120.0 14.5 3.0 0.7 34 36 A E - 0 0 33 93,-3.0 96,-2.4 -2,-0.6 95,-0.5 -0.962 17.4-150.6-112.5 128.9 13.5 2.9 4.4 35 37 A R S S+ 0 0 181 -2,-0.5 96,-0.2 94,-0.2 -1,-0.1 0.884 73.2 82.3 -63.2 -44.8 10.8 0.4 5.6 36 38 A A S S- 0 0 45 93,-0.1 93,-2.6 1,-0.1 94,-0.3 -0.235 85.4-122.9 -64.2 153.0 9.4 2.5 8.5 37 39 A S S S+ 0 0 97 91,-0.2 2,-0.3 92,-0.2 91,-0.1 0.755 94.3 27.5 -76.0 -18.9 6.9 5.2 7.6 38 40 A E S S- 0 0 157 90,-0.1 2,-0.2 2,-0.0 -1,-0.1 -0.981 85.5-111.9-130.4 151.3 9.0 7.9 9.2 39 41 A F + 0 0 44 -2,-0.3 2,-0.3 89,-0.0 -26,-0.1 -0.564 59.2 127.2 -66.7 143.3 12.8 8.4 9.8 40 42 A G - 0 0 53 -2,-0.2 2,-0.3 72,-0.0 -4,-0.1 -0.904 39.1-149.6 172.0 152.1 13.6 8.2 13.5 41 43 A E - 0 0 56 -2,-0.3 68,-0.1 -28,-0.1 2,-0.0 -0.883 46.8 -73.0-129.0 167.5 15.7 6.7 16.2 42 44 A V - 0 0 35 -2,-0.3 2,-1.6 1,-0.1 67,-0.8 -0.370 44.0-122.1 -51.1 135.1 15.2 5.9 19.9 43 45 A G S S+ 0 0 35 65,-0.2 2,-0.2 66,-0.1 -1,-0.1 -0.294 80.9 101.7 -77.8 50.9 15.3 9.1 21.9 44 46 A A S S- 0 0 0 -2,-1.6 64,-2.9 1,-0.1 65,-0.3 -0.804 74.2 -82.1-128.3 172.8 18.2 7.7 24.0 45 47 A G E -F 107 0B 3 -2,-0.2 2,-0.3 62,-0.2 62,-0.2 -0.263 33.3-178.8 -75.2 156.9 22.0 8.1 24.0 46 48 A L E -F 106 0B 14 60,-1.9 60,-1.6 2,-0.0 2,-0.4 -0.959 23.4-122.7-141.1 170.1 24.8 6.7 22.1 47 49 A Q E -F 105 0B 33 -2,-0.3 2,-0.4 58,-0.2 58,-0.2 -0.861 18.0-171.5-111.7 141.3 28.5 7.1 22.2 48 50 A V E -F 104 0B 2 56,-2.9 56,-2.3 -2,-0.4 254,-0.1 -0.867 10.4-160.2-137.5 98.5 30.7 8.3 19.3 49 51 A G >> - 0 0 0 252,-0.4 4,-2.5 -2,-0.4 3,-1.9 -0.063 42.9 -86.9 -63.0 175.1 34.4 8.0 19.8 50 52 A P H 3> S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.667 122.8 71.7 -63.3 -22.7 36.9 10.0 17.7 51 53 A H H 34 S+ 0 0 2 2,-0.2 4,-0.2 1,-0.2 52,-0.1 0.711 113.6 27.8 -64.5 -23.5 36.9 7.3 15.0 52 54 A G H <> S+ 0 0 0 -3,-1.9 4,-2.2 2,-0.1 3,-0.3 0.749 115.5 61.4-102.1 -38.9 33.4 8.5 14.1 53 55 A A H X S+ 0 0 0 -4,-2.5 4,-1.5 49,-0.3 -2,-0.2 0.905 102.3 53.8 -51.3 -49.5 33.7 12.1 15.2 54 56 A R H X S+ 0 0 57 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.843 108.8 48.0 -52.7 -44.9 36.5 12.7 12.7 55 57 A I H > S+ 0 0 10 -3,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.902 107.3 54.0 -71.2 -39.4 34.4 11.4 9.8 56 58 A L H <>S+ 0 0 0 -4,-2.2 5,-2.1 1,-0.2 6,-0.8 0.826 108.1 53.5 -60.3 -31.3 31.4 13.5 10.8 57 59 A D H ><5S+ 0 0 79 -4,-1.5 3,-1.6 4,-0.2 -1,-0.2 0.907 103.4 53.2 -73.1 -38.1 33.7 16.5 10.7 58 60 A S H 3<5S+ 0 0 70 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.772 107.8 53.6 -67.8 -22.7 34.9 15.7 7.2 59 61 A W T 3<5S- 0 0 21 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.555 115.5-119.9 -82.8 -7.7 31.2 15.7 6.2 60 62 A G T < 5S+ 0 0 61 -3,-1.6 4,-0.3 -4,-0.3 -3,-0.2 0.568 89.0 100.3 80.4 11.8 30.8 19.2 7.7 61 63 A V >< + 0 0 14 -5,-2.1 4,-2.2 2,-0.1 -4,-0.2 0.418 50.4 88.0-109.2 3.4 28.2 18.0 10.3 62 64 A L H > S+ 0 0 11 -6,-0.8 4,-3.7 2,-0.2 5,-0.3 0.947 86.8 50.3 -72.2 -46.9 30.2 17.7 13.5 63 65 A D H > S+ 0 0 119 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.928 113.4 46.0 -56.7 -46.9 29.8 21.3 14.8 64 66 A D H 4 S+ 0 0 79 -4,-0.3 4,-0.3 2,-0.2 -1,-0.2 0.948 114.7 48.3 -58.9 -46.9 26.1 21.2 14.3 65 67 A V H >< S+ 0 0 0 -4,-2.2 3,-1.5 1,-0.2 4,-0.4 0.897 109.3 53.8 -59.0 -45.2 26.0 17.7 16.0 66 68 A L H >< S+ 0 0 47 -4,-3.7 3,-1.3 1,-0.3 -1,-0.2 0.849 94.4 69.2 -61.2 -32.3 28.2 19.0 18.9 67 69 A S T 3< S+ 0 0 85 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.645 111.9 31.8 -64.8 -11.5 25.8 21.9 19.6 68 70 A R T < S+ 0 0 78 -3,-1.5 149,-0.6 -4,-0.3 39,-0.3 0.388 111.8 83.6-120.7 8.3 23.2 19.4 20.8 69 71 A A S < S- 0 0 9 -3,-1.3 149,-1.6 -4,-0.4 2,-0.4 -0.136 72.6-119.1 -98.1-176.8 25.7 16.8 22.2 70 72 A F B -G 105 0B 35 35,-2.9 35,-2.0 147,-0.2 147,-0.1 -0.997 12.4-148.2-126.8 143.8 27.6 16.3 25.5 71 73 A L - 0 0 60 -2,-0.4 33,-0.1 33,-0.2 145,-0.1 -0.850 18.0-157.3-108.7 95.4 31.4 16.2 25.8 72 74 A P - 0 0 1 0, 0.0 128,-0.2 0, 0.0 31,-0.2 -0.330 13.3-142.3 -73.1 154.8 32.4 14.0 28.7 73 75 A K S S- 0 0 120 126,-1.8 18,-2.6 1,-0.1 2,-0.3 0.752 74.7 -0.8 -82.5 -29.3 35.8 14.4 30.4 74 76 A N E -H 90 0C 20 125,-0.3 127,-2.0 16,-0.2 2,-0.5 -0.953 57.9-120.0-149.4 165.4 36.5 10.7 31.0 75 77 A I E -Hi 89 201C 13 14,-1.6 14,-2.5 -2,-0.3 2,-0.5 -0.997 40.6-165.1-107.5 121.2 35.4 7.2 30.7 76 78 A V E -Hi 88 202C 4 125,-3.0 127,-2.9 -2,-0.5 2,-0.5 -0.947 9.3-157.4-115.9 122.9 35.3 5.9 34.3 77 79 A F E -Hi 87 203C 14 10,-2.8 9,-3.8 -2,-0.5 10,-1.1 -0.857 15.8-178.8 -99.5 129.4 35.1 2.2 35.2 78 80 A R E -Hi 85 204C 62 125,-3.1 127,-3.0 -2,-0.5 2,-0.4 -0.925 34.6-106.8-123.8 152.2 33.7 1.4 38.6 79 81 A D E > - i 0 205C 0 5,-2.7 4,-2.3 -2,-0.3 127,-0.2 -0.635 26.6-142.3 -74.7 128.8 33.2 -1.9 40.4 80 82 A A T 4 S+ 0 0 1 125,-3.1 174,-2.6 -2,-0.4 177,-0.2 0.785 96.6 44.8 -71.4 -23.2 29.5 -2.5 40.4 81 83 A I T 4 S+ 0 0 52 124,-0.4 -1,-0.2 172,-0.3 174,-0.1 0.878 126.9 24.2 -85.7 -42.4 29.6 -4.0 43.9 82 84 A T T 4 S- 0 0 64 2,-0.1 -2,-0.2 172,-0.1 3,-0.1 0.578 91.1-132.6 -97.1 -12.7 31.8 -1.5 45.8 83 85 A A < + 0 0 11 -4,-2.3 2,-0.2 1,-0.2 -3,-0.1 0.523 55.9 150.5 65.9 8.5 31.3 1.6 43.5 84 86 A E - 0 0 69 -5,-0.2 -5,-2.7 1,-0.1 -1,-0.2 -0.512 52.2-114.2 -76.3 133.7 35.1 2.0 43.6 85 87 A V E +H 78 0C 56 -7,-0.2 -7,-0.3 -2,-0.2 3,-0.1 -0.453 31.3 179.8 -63.9 129.8 36.8 3.5 40.6 86 88 A L E - 0 0 6 -9,-3.8 2,-0.3 1,-0.4 -8,-0.2 0.794 60.1 -28.8-103.5 -45.3 39.0 1.1 38.8 87 89 A T E -H 77 0C 17 -10,-1.1 -10,-2.8 288,-0.1 -1,-0.4 -0.988 49.3-136.2-163.7 169.2 40.3 3.3 36.1 88 90 A K E -H 76 0C 92 -2,-0.3 2,-0.6 -12,-0.2 -12,-0.2 -0.990 7.0-149.6-130.7 140.7 39.8 6.2 33.8 89 91 A I E -H 75 0C 32 -14,-2.5 -14,-1.6 -2,-0.4 2,-0.4 -0.926 29.9-134.1 -98.4 114.6 40.4 6.9 30.2 90 92 A D E -H 74 0C 106 -2,-0.6 -16,-0.2 288,-0.2 -17,-0.1 -0.529 18.8-170.7 -72.5 126.2 41.2 10.6 29.9 91 93 A L + 0 0 3 -18,-2.6 12,-0.3 -2,-0.4 -17,-0.2 0.191 48.1 118.5-100.9 15.3 39.2 12.3 27.0 92 94 A G S > S- 0 0 25 -19,-0.3 4,-2.2 3,-0.1 3,-0.3 0.318 85.5 -64.7 -68.6-159.2 41.1 15.6 27.3 93 95 A S H > S+ 0 0 88 1,-0.3 4,-3.5 2,-0.2 5,-0.2 0.776 130.2 56.1 -72.7 -29.5 43.3 17.3 24.8 94 96 A E H > S+ 0 0 146 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.890 111.2 46.8 -63.4 -41.4 46.1 14.7 24.6 95 97 A F H > S+ 0 0 3 -3,-0.3 4,-2.3 2,-0.2 6,-0.3 0.932 115.7 44.1 -64.5 -45.6 43.3 12.2 23.7 96 98 A R H X S+ 0 0 94 -4,-2.2 4,-2.4 1,-0.2 5,-0.4 0.930 112.7 53.3 -66.4 -45.0 41.8 14.7 21.1 97 99 A G H < S+ 0 0 64 -4,-3.5 -2,-0.2 1,-0.2 -1,-0.2 0.942 113.6 42.6 -50.3 -51.7 45.3 15.5 19.8 98 100 A R H < S+ 0 0 128 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.891 123.8 32.9 -69.0 -41.5 46.2 11.8 19.2 99 101 A Y H < S- 0 0 9 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.582 101.9-123.7 -99.8 -7.5 42.9 10.6 17.7 100 102 A G S < S+ 0 0 53 -4,-2.4 -3,-0.1 -5,-0.2 -4,-0.1 0.653 78.5 44.1 79.1 20.4 41.9 13.8 15.8 101 103 A G S S- 0 0 9 -5,-0.4 -2,-0.2 -6,-0.3 2,-0.1 -0.969 84.9 -84.9-174.3 165.8 38.5 14.4 17.4 102 104 A P - 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