==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 10-OCT-00 1G10 . COMPND 2 MOLECULE: TOLUENE-4-MONOOXYGENASE CATALYTIC EFFECTOR; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS MENDOCINA; . AUTHOR H.HEMMI,J.M.STUDTS,Y.K.CHAE,J.SONG,J.L.MARKLEY,B.G.FOX . 102 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8230.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 56 54.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 23.5 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 1.0 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 . 9 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.0 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 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 0 1 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 S 0 0 180 0, 0.0 2,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -40.1 -17.7 10.8 -23.6 2 2 A T - 0 0 127 2,-0.0 2,-0.4 0, 0.0 0, 0.0 -0.946 360.0-140.6-115.0 116.3 -14.4 11.6 -21.9 3 3 A L + 0 0 153 -2,-0.6 2,-0.3 2,-0.0 0, 0.0 -0.589 31.8 165.3 -76.5 128.7 -13.2 9.2 -19.2 4 4 A A + 0 0 77 -2,-0.4 2,-0.3 2,-0.0 -2,-0.0 -0.996 11.3 178.2-146.8 143.5 -11.6 11.0 -16.3 5 5 A D + 0 0 153 -2,-0.3 2,-0.3 2,-0.0 -2,-0.0 -0.971 0.4 178.1-144.2 156.0 -10.7 10.0 -12.7 6 6 A Q + 0 0 162 -2,-0.3 -2,-0.0 1,-0.0 0, 0.0 -0.983 18.3 151.0-158.8 149.8 -9.0 11.6 -9.7 7 7 A A + 0 0 46 -2,-0.3 2,-0.3 4,-0.0 4,-0.1 -0.104 30.4 138.6-179.8 63.2 -8.1 10.8 -6.2 8 8 A L + 0 0 91 2,-0.1 91,-0.1 91,-0.1 -2,-0.0 -0.765 40.2 39.2-115.4 161.8 -5.0 12.7 -4.9 9 9 A H S S- 0 0 137 -2,-0.3 93,-0.0 89,-0.2 92,-0.0 0.002 106.9 -18.9 85.8 164.7 -4.2 14.4 -1.7 10 10 A N S S+ 0 0 57 1,-0.2 44,-0.1 89,-0.0 -2,-0.1 -0.073 79.5 129.2 -40.4 131.5 -5.1 13.2 1.9 11 11 A N - 0 0 85 42,-0.1 2,-0.3 -4,-0.1 -1,-0.2 0.266 66.6 -45.5-149.5 -69.7 -7.9 10.7 1.6 12 12 A N - 0 0 91 42,-0.2 2,-0.3 72,-0.1 42,-0.2 -0.879 42.0-134.7-177.2 145.4 -7.3 7.4 3.5 13 13 A V B -A 52 0A 7 39,-1.0 39,-1.1 -2,-0.3 42,-0.1 -0.814 12.8-176.5-110.3 151.3 -4.6 4.8 4.0 14 14 A G - 0 0 6 -2,-0.3 2,-0.4 37,-0.2 37,-0.2 -0.540 7.9-173.4-148.2 74.7 -4.9 1.1 3.9 15 15 A P - 0 0 6 0, 0.0 35,-1.3 0, 0.0 2,-0.5 -0.582 7.5-161.8 -75.1 125.3 -1.7 -0.7 4.7 16 16 A I E +BC 49 82B 42 66,-1.2 66,-2.9 -2,-0.4 65,-1.7 -0.945 23.2 148.2-113.2 122.8 -2.0 -4.5 4.2 17 17 A I E -B 48 0B 48 31,-2.1 31,-3.4 -2,-0.5 63,-0.2 -0.853 43.8 -90.2-142.0 175.3 0.6 -6.7 5.9 18 18 A R E -B 47 0B 119 29,-0.3 2,-0.3 -2,-0.3 29,-0.3 -0.355 41.1-106.6 -86.0 169.3 0.9 -10.2 7.4 19 19 A A + 0 0 27 27,-2.1 -1,-0.1 1,-0.2 29,-0.1 -0.754 37.3 165.8 -99.6 144.9 0.3 -11.2 11.0 20 20 A G - 0 0 51 -2,-0.3 2,-0.2 27,-0.0 -1,-0.2 0.631 50.5 -64.8-116.9 -82.3 3.1 -12.0 13.4 21 21 A D S S+ 0 0 130 0, 0.0 24,-0.0 0, 0.0 46,-0.0 -0.781 106.9 14.1 179.6 134.4 2.3 -12.2 17.1 22 22 A L S > S+ 0 0 109 -2,-0.2 4,-0.7 1,-0.1 5,-0.1 0.701 80.8 128.6 66.8 19.1 1.2 -9.7 19.8 23 23 A V H > + 0 0 39 3,-0.2 4,-2.1 2,-0.2 5,-0.2 0.619 63.5 62.7 -78.4 -13.6 0.4 -7.4 16.9 24 24 A E H > S+ 0 0 132 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.972 111.3 31.7 -73.4 -58.7 -3.0 -6.9 18.4 25 25 A P H > S+ 0 0 68 0, 0.0 4,-0.9 0, 0.0 -2,-0.2 0.594 123.3 53.2 -74.7 -11.7 -1.9 -5.4 21.7 26 26 A V H X S+ 0 0 19 -4,-0.7 4,-2.1 2,-0.2 -2,-0.2 0.870 109.0 44.8 -87.8 -44.8 1.0 -3.8 19.9 27 27 A I H X S+ 0 0 33 -4,-2.1 4,-0.8 2,-0.2 -3,-0.2 0.887 116.0 48.6 -65.9 -40.2 -1.1 -2.2 17.1 28 28 A E H X S+ 0 0 127 -4,-2.0 4,-1.6 2,-0.2 3,-0.4 0.906 115.2 43.5 -65.6 -43.6 -3.6 -0.9 19.7 29 29 A T H X S+ 0 0 75 -4,-0.9 4,-1.3 1,-0.2 -2,-0.2 0.785 112.1 53.9 -71.5 -29.0 -0.8 0.4 21.9 30 30 A A H < S+ 0 0 12 -4,-2.1 4,-0.2 1,-0.2 -1,-0.2 0.637 107.5 53.0 -78.4 -15.3 0.9 1.8 18.8 31 31 A E H ><>S+ 0 0 31 -4,-0.8 5,-0.9 -3,-0.4 3,-0.6 0.824 105.5 50.9 -86.4 -37.0 -2.3 3.6 18.0 32 32 A I H 3<5S+ 0 0 122 -4,-1.6 -2,-0.2 1,-0.2 -3,-0.1 0.835 101.8 62.5 -68.3 -33.9 -2.7 5.2 21.4 33 33 A D T 3<5S+ 0 0 72 -4,-1.3 -1,-0.2 -5,-0.1 -2,-0.2 0.769 105.9 56.6 -61.5 -26.0 0.9 6.5 21.1 34 34 A N T < 5S- 0 0 23 -3,-0.6 2,-2.6 -4,-0.2 24,-0.1 -0.829 96.3-114.1-110.0 148.7 -0.4 8.4 18.1 35 35 A P T 5 + 0 0 88 0, 0.0 2,-1.0 0, 0.0 -3,-0.1 -0.263 64.7 141.3 -75.3 53.4 -3.3 10.9 18.0 36 36 A G > < + 0 0 18 -2,-2.6 2,-1.3 -5,-0.9 3,-0.7 -0.477 8.8 154.4 -95.8 62.1 -5.3 8.5 15.8 37 37 A K T 3 S+ 0 0 167 -2,-1.0 -1,-0.1 1,-0.3 -5,-0.0 -0.241 73.0 45.3 -83.6 47.3 -8.7 9.1 17.4 38 38 A E T 3 S+ 0 0 122 -2,-1.3 2,-0.3 0, 0.0 -1,-0.3 0.063 82.2 118.5 178.8 48.0 -10.3 8.1 14.1 39 39 A I < - 0 0 32 -3,-0.7 2,-0.5 13,-0.1 13,-0.2 -0.932 45.3-148.3-126.6 149.8 -8.7 5.0 12.8 40 40 A T E -D 51 0B 94 11,-2.7 11,-0.8 -2,-0.3 2,-0.3 -0.974 10.8-161.4-123.1 119.8 -10.1 1.5 12.1 41 41 A V E -D 50 0B 54 -2,-0.5 9,-0.2 9,-0.2 2,-0.2 -0.763 6.6-168.5-100.2 144.9 -8.0 -1.6 12.5 42 42 A E E +D 49 0B 118 7,-2.8 7,-1.2 -2,-0.3 2,-0.8 -0.626 16.6 165.1-133.2 73.9 -8.9 -4.9 11.0 43 43 A D E +D 48 0B 33 -2,-0.2 5,-0.2 5,-0.2 -2,-0.1 -0.824 3.0 167.1 -96.0 106.5 -6.6 -7.6 12.4 44 44 A R - 0 0 211 3,-0.9 -1,-0.2 -2,-0.8 4,-0.1 0.951 53.9-103.6 -80.6 -57.6 -8.1 -11.0 11.6 45 45 A R S S+ 0 0 226 2,-1.0 -26,-0.1 -24,-0.0 3,-0.1 -0.119 110.8 55.5 161.7 -47.7 -5.1 -13.2 12.5 46 46 A A S S+ 0 0 63 -28,-0.1 -27,-2.1 1,-0.1 2,-0.3 0.833 120.7 17.5 -77.7 -34.9 -3.5 -14.3 9.3 47 47 A Y E -B 18 0B 148 -29,-0.3 -2,-1.0 -5,-0.1 -3,-0.9 -0.841 69.6-133.3-133.0 169.3 -3.0 -10.7 8.1 48 48 A V E -BD 17 43B 4 -31,-3.4 -31,-2.1 -2,-0.3 2,-0.3 -0.969 23.9-179.7-130.9 115.5 -3.0 -7.2 9.6 49 49 A R E -BD 16 42B 133 -7,-1.2 -7,-2.8 -2,-0.5 2,-0.3 -0.869 2.6-172.4-115.8 148.7 -5.0 -4.4 8.0 50 50 A I E - D 0 41B 20 -35,-1.3 2,-0.3 -2,-0.3 -9,-0.2 -0.921 8.3-164.2-136.2 160.5 -5.3 -0.8 9.0 51 51 A A E + D 0 40B 35 -11,-0.8 -11,-2.7 -2,-0.3 2,-0.2 -0.914 16.9 162.0-151.7 118.8 -7.3 2.2 7.9 52 52 A A B -A 13 0A 9 -39,-1.1 -39,-1.0 -2,-0.3 -13,-0.1 -0.645 56.0 -90.2-125.5-177.4 -6.6 5.9 8.8 53 53 A E S S- 0 0 101 2,-0.3 -42,-0.1 -41,-0.2 3,-0.1 0.784 81.0 -85.5 -65.8 -27.8 -7.6 9.3 7.5 54 54 A G S S+ 0 0 0 1,-0.2 44,-1.7 -42,-0.2 2,-0.5 0.171 107.9 82.6 140.4 -12.8 -4.5 9.2 5.3 55 55 A E E +E 97 0C 145 42,-0.2 -2,-0.3 -44,-0.1 2,-0.3 -0.984 48.8 158.2-125.4 124.5 -1.9 10.5 7.6 56 56 A L E -E 96 0C 15 40,-2.8 40,-1.0 -2,-0.5 2,-0.3 -0.971 16.0-171.4-142.3 154.8 -0.1 8.3 10.2 57 57 A I E -E 95 0C 55 -2,-0.3 2,-0.3 38,-0.3 38,-0.3 -0.937 4.5-175.2-152.5 124.3 3.2 8.4 12.1 58 58 A L E +E 94 0C 42 36,-2.7 36,-2.0 -2,-0.3 -27,-0.1 -0.914 16.9 170.3-121.9 148.7 4.8 5.8 14.3 59 59 A T + 0 0 42 -2,-0.3 2,-0.8 34,-0.2 3,-0.4 0.183 51.0 108.0-138.1 10.6 7.9 6.0 16.4 60 60 A R >> + 0 0 94 1,-0.2 4,-1.9 34,-0.2 3,-1.0 -0.217 30.9 136.9 -86.4 44.0 7.6 2.7 18.3 61 61 A K H 3> + 0 0 64 -2,-0.8 4,-1.8 31,-0.4 -1,-0.2 0.703 69.3 60.8 -62.1 -18.9 10.5 1.3 16.3 62 62 A T H 3> S+ 0 0 72 -3,-0.4 4,-2.0 2,-0.2 -1,-0.3 0.812 103.5 47.5 -76.9 -32.8 11.6 -0.1 19.6 63 63 A L H <> S+ 0 0 38 -3,-1.0 4,-2.2 2,-0.2 -2,-0.2 0.876 116.7 42.9 -74.4 -39.7 8.5 -2.1 20.0 64 64 A E H < S+ 0 0 85 -4,-1.9 4,-0.4 2,-0.2 -2,-0.2 0.831 117.3 47.1 -73.8 -34.1 8.7 -3.5 16.5 65 65 A E H < S+ 0 0 86 -4,-1.8 3,-0.4 -5,-0.2 -2,-0.2 0.849 112.8 49.5 -74.7 -36.4 12.4 -4.1 16.9 66 66 A Q H >< S+ 0 0 100 -4,-2.0 3,-1.5 1,-0.2 -2,-0.2 0.934 98.2 64.9 -67.5 -48.6 12.0 -5.7 20.2 67 67 A L T 3< S+ 0 0 87 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.762 130.0 9.7 -45.0 -26.6 9.2 -8.0 19.0 68 68 A G T 3 S+ 0 0 23 -3,-0.4 -1,-0.3 -4,-0.4 -2,-0.2 -0.364 71.8 159.9-155.6 64.9 12.1 -9.4 16.9 69 69 A R S < S+ 0 0 166 -3,-1.5 2,-2.8 1,-0.3 -3,-0.1 0.892 71.9 71.4 -54.6 -43.2 15.4 -7.9 18.0 70 70 A P S S+ 0 0 126 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 -0.378 96.7 61.3 -74.8 63.8 17.1 -10.9 16.2 71 71 A F - 0 0 39 -2,-2.8 2,-0.2 -6,-0.1 -6,-0.0 -0.760 69.8-126.7-158.1-157.4 16.2 -9.5 12.8 72 72 A N - 0 0 85 -2,-0.2 4,-0.4 0, 0.0 3,-0.1 -0.831 39.0 -87.4-153.0-171.9 16.7 -6.6 10.4 73 73 A M S > S+ 0 0 159 -2,-0.2 4,-1.6 1,-0.2 5,-0.2 0.618 114.8 72.0 -82.4 -15.1 14.8 -4.1 8.3 74 74 A Q H > S+ 0 0 142 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.907 91.4 55.4 -65.5 -43.7 14.8 -6.6 5.4 75 75 A E H > S+ 0 0 84 1,-0.2 4,-3.5 2,-0.2 -1,-0.2 0.780 104.3 57.7 -59.2 -27.9 12.3 -8.8 7.2 76 76 A L H 4 S+ 0 0 68 -4,-0.4 -1,-0.2 2,-0.2 -2,-0.2 0.960 107.8 42.6 -67.1 -53.7 10.1 -5.7 7.3 77 77 A E H < S+ 0 0 150 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.681 120.9 46.0 -65.9 -17.7 10.1 -5.1 3.6 78 78 A I H < S+ 0 0 119 -4,-1.4 2,-2.1 1,-0.2 -2,-0.2 0.824 98.6 70.4 -91.1 -39.7 9.6 -8.9 3.3 79 79 A N S < S+ 0 0 40 -4,-3.5 2,-0.3 -5,-0.2 -1,-0.2 -0.542 84.4 98.0 -81.0 76.0 6.9 -9.1 6.0 80 80 A L - 0 0 71 -2,-2.1 -63,-0.2 -63,-0.2 3,-0.1 -0.961 46.8-171.4-154.8 165.7 4.2 -7.4 3.9 81 81 A A - 0 0 56 -65,-1.7 2,-0.2 1,-0.5 -64,-0.2 0.615 64.5 -42.0-125.1 -60.3 1.2 -8.1 1.7 82 82 A S B -C 16 0B 73 -66,-2.9 -66,-1.2 -68,-0.0 -1,-0.5 -0.819 47.7-141.7-156.2-166.6 0.0 -4.9 0.1 83 83 A F - 0 0 73 -68,-0.2 3,-0.0 -2,-0.2 4,-0.0 -0.966 17.1-152.5-168.4 156.0 -0.7 -1.2 0.7 84 84 A A S S+ 0 0 49 -2,-0.3 2,-0.2 2,-0.1 -72,-0.1 0.612 87.7 9.6-106.3 -22.7 -3.1 1.6 -0.2 85 85 A G S S- 0 0 20 1,-0.1 13,-0.3 15,-0.0 2,-0.3 -0.397 92.4 -69.8-132.3-151.5 -0.6 4.4 0.2 86 86 A Q E -F 97 0C 107 11,-3.5 11,-2.3 -2,-0.2 2,-0.3 -0.719 33.5-145.7-112.2 163.3 3.2 4.9 0.7 87 87 A I E -F 96 0C 78 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.960 13.6-176.4-130.4 147.6 5.5 4.2 3.7 88 88 A Q E -F 95 0C 98 7,-2.7 7,-3.1 -2,-0.3 2,-0.4 -0.982 10.3-152.9-143.1 152.3 8.5 6.1 5.0 89 89 A A E -F 94 0C 77 -2,-0.3 5,-0.3 5,-0.3 2,-0.2 -0.970 9.6-164.1-128.7 143.1 11.1 5.6 7.7 90 90 A D E > -F 93 0C 68 3,-2.7 3,-1.2 -2,-0.4 -2,-0.0 -0.467 53.7 -60.0-112.7-174.6 13.1 8.1 9.6 91 91 A E T 3 S- 0 0 154 1,-0.3 -2,-0.0 -2,-0.2 3,-0.0 0.834 131.1 -12.8 -30.3 -58.8 16.2 8.0 11.8 92 92 A D T 3 S+ 0 0 106 2,-0.0 -31,-0.4 0, 0.0 2,-0.3 -0.391 124.9 68.9-148.7 61.3 14.3 5.7 14.1 93 93 A Q E < - F 0 90C 47 -3,-1.2 -3,-2.7 -33,-0.1 2,-0.4 -0.974 59.1-135.7-168.0 166.9 10.7 5.8 13.2 94 94 A I E -EF 58 89C 36 -36,-2.0 -36,-2.7 -2,-0.3 2,-0.3 -0.995 16.9-171.6-139.7 130.0 8.2 4.8 10.5 95 95 A R E -EF 57 88C 54 -7,-3.1 -7,-2.7 -2,-0.4 2,-0.4 -0.906 7.0-153.6-122.4 150.0 5.3 6.9 9.1 96 96 A F E +EF 56 87C 30 -40,-1.0 -40,-2.8 -2,-0.3 2,-0.3 -0.948 20.7 155.2-125.1 144.8 2.5 6.0 6.8 97 97 A Y E -EF 55 86C 58 -11,-2.3 -11,-3.5 -2,-0.4 -42,-0.2 -0.965 39.0-146.4-164.9 149.1 0.5 8.1 4.3 98 98 A F + 0 0 32 -44,-1.7 2,-0.4 -13,-0.3 -89,-0.2 0.230 63.9 121.0-101.9 11.2 -1.6 7.8 1.2 99 99 A D - 0 0 39 -45,-0.4 -13,-0.1 1,-0.2 3,-0.1 -0.620 43.2-168.4 -79.8 131.5 -0.4 11.2 -0.1 100 100 A K + 0 0 94 -2,-0.4 -1,-0.2 1,-0.2 2,-0.1 0.859 66.4 32.3 -81.1 -98.6 1.3 11.1 -3.4 101 101 A T 0 0 124 1,-0.1 -1,-0.2 -92,-0.0 -92,-0.1 -0.397 360.0 360.0 -64.7 134.6 3.0 14.4 -4.3 102 102 A M 0 0 227 -2,-0.1 -1,-0.1 -3,-0.1 -2,-0.1 0.638 360.0 360.0-107.1 360.0 4.4 16.3 -1.3