==== 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 1G11 . 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) . 7819.0 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 . 23 22.5 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 . 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 . 8 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 6.9 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 2 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 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 0 185 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -29.5 105.6 51.4 -46.6 2 2 A T - 0 0 128 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.984 360.0-170.2-139.2 149.2 102.7 49.8 -48.4 3 3 A L + 0 0 170 -2,-0.3 2,-0.3 2,-0.0 0, 0.0 -0.777 4.4 178.7-130.5 174.3 98.9 50.1 -48.4 4 4 A A - 0 0 85 -2,-0.3 2,-0.3 2,-0.0 -2,-0.0 -0.966 14.3-140.9-170.1 162.2 95.9 48.3 -49.8 5 5 A D - 0 0 156 -2,-0.3 2,-0.3 2,-0.0 -2,-0.0 -0.911 12.3-169.8-132.8 159.1 92.1 48.3 -49.9 6 6 A Q - 0 0 155 -2,-0.3 -2,-0.0 1,-0.0 0, 0.0 -0.986 18.9-177.9-148.9 153.9 89.4 45.7 -49.8 7 7 A A + 0 0 56 -2,-0.3 2,-1.7 2,-0.0 -1,-0.0 -0.204 25.6 152.3-146.8 44.3 85.6 45.5 -50.3 8 8 A L + 0 0 105 91,-0.1 2,-0.3 92,-0.1 91,-0.1 -0.614 49.2 75.5 -82.3 83.8 84.9 41.8 -49.7 9 9 A H S S- 0 0 111 -2,-1.7 2,-0.2 89,-0.1 91,-0.1 -0.966 88.9 -63.8-174.6 173.2 81.3 42.2 -48.5 10 10 A N + 0 0 24 -2,-0.3 44,-0.2 1,-0.2 43,-0.0 -0.474 55.3 143.7 -74.0 143.4 77.7 42.9 -49.6 11 11 A N - 0 0 83 42,-0.3 2,-0.3 -2,-0.2 -1,-0.2 0.372 64.4 -29.0-139.6 -74.3 77.0 46.3 -51.1 12 12 A N - 0 0 102 42,-0.1 2,-0.4 86,-0.1 41,-0.2 -0.902 48.7-147.8-161.3 128.7 74.5 46.4 -53.9 13 13 A V B -A 52 0A 5 39,-1.2 39,-1.2 -2,-0.3 41,-0.1 -0.831 3.7-163.2-102.2 137.0 73.4 43.8 -56.5 14 14 A G - 0 0 7 -2,-0.4 2,-0.4 37,-0.2 37,-0.2 -0.697 11.5-173.4-121.0 77.3 72.3 44.9 -60.0 15 15 A P - 0 0 5 0, 0.0 35,-1.2 0, 0.0 2,-0.5 -0.593 4.0-168.2 -74.8 122.4 70.5 41.9 -61.5 16 16 A I E +BC 49 82B 26 66,-3.0 66,-2.4 -2,-0.4 65,-2.3 -0.960 14.5 160.0-116.7 126.4 69.6 42.6 -65.1 17 17 A I E -B 48 0B 47 31,-2.2 31,-3.6 -2,-0.5 63,-0.2 -0.985 42.9 -90.2-143.9 150.7 67.2 40.3 -67.0 18 18 A R E -B 47 0B 141 -2,-0.3 29,-0.2 29,-0.2 2,-0.2 0.016 44.5-119.1 -52.4 165.2 65.1 40.6 -70.1 19 19 A A + 0 0 27 27,-1.8 -1,-0.1 1,-0.1 27,-0.1 -0.658 41.6 148.0-108.0 165.3 61.5 41.8 -69.8 20 20 A G - 0 0 66 -2,-0.2 2,-0.3 27,-0.1 -1,-0.1 0.075 52.3 -64.4-153.0 -87.4 58.2 40.1 -70.6 21 21 A D S S+ 0 0 110 3,-0.0 46,-0.0 0, 0.0 0, 0.0 -0.918 102.2 38.9-178.0 155.2 55.0 40.7 -68.7 22 22 A L S > S+ 0 0 108 -2,-0.3 4,-0.8 1,-0.1 5,-0.1 0.675 74.8 123.9 67.8 16.7 53.4 40.3 -65.3 23 23 A V H > + 0 0 37 3,-0.2 4,-1.7 2,-0.2 5,-0.1 0.596 63.7 63.1 -81.2 -12.7 56.8 41.3 -64.0 24 24 A E H > S+ 0 0 148 2,-0.2 4,-1.8 3,-0.2 -1,-0.2 0.969 111.5 31.1 -74.3 -57.7 55.1 44.0 -62.1 25 25 A P H > S+ 0 0 71 0, 0.0 4,-1.0 0, 0.0 -2,-0.2 0.637 122.5 54.3 -75.1 -15.3 52.9 41.9 -59.8 26 26 A V H X S+ 0 0 15 -4,-0.8 4,-2.0 2,-0.2 -2,-0.2 0.870 108.0 46.3 -83.6 -42.1 55.5 39.3 -59.9 27 27 A I H X S+ 0 0 27 -4,-1.7 4,-1.1 2,-0.2 -3,-0.2 0.865 112.3 52.4 -67.2 -37.4 58.3 41.5 -58.7 28 28 A E H X S+ 0 0 121 -4,-1.8 4,-1.5 1,-0.2 -1,-0.2 0.875 115.1 40.6 -65.4 -39.4 56.0 42.9 -56.0 29 29 A T H X S+ 0 0 57 -4,-1.0 4,-1.1 2,-0.2 -2,-0.2 0.746 114.9 52.2 -79.3 -26.1 55.3 39.4 -54.8 30 30 A A H < S+ 0 0 14 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.639 110.9 49.3 -82.3 -16.6 58.9 38.4 -55.3 31 31 A E H ><>S+ 0 0 48 -4,-1.1 5,-0.9 2,-0.2 3,-0.6 0.811 108.8 49.7 -89.2 -36.5 59.9 41.4 -53.2 32 32 A I H 3<5S+ 0 0 109 -4,-1.5 -2,-0.2 1,-0.2 -3,-0.1 0.811 99.3 67.4 -70.9 -31.3 57.5 40.7 -50.4 33 33 A D T 3<5S+ 0 0 30 -4,-1.1 -1,-0.2 -5,-0.1 -2,-0.2 0.783 105.4 50.7 -58.6 -26.8 58.8 37.1 -50.3 34 34 A N T < 5S- 0 0 9 -3,-0.6 2,-2.7 -4,-0.2 24,-0.1 -0.887 94.3-116.1-115.8 146.2 62.0 38.6 -49.1 35 35 A P T 5 + 0 0 85 0, 0.0 2,-1.1 0, 0.0 -3,-0.1 -0.289 62.0 143.4 -75.1 55.6 62.6 41.1 -46.3 36 36 A G > < + 0 0 17 -2,-2.7 2,-1.1 -5,-0.9 3,-0.7 -0.478 6.2 152.3 -95.4 61.5 63.8 43.7 -48.7 37 37 A K T 3 S+ 0 0 156 -2,-1.1 -1,-0.1 1,-0.3 -5,-0.0 -0.237 72.7 45.3 -85.0 46.1 62.2 46.7 -47.0 38 38 A E T 3 S+ 0 0 136 -2,-1.1 2,-0.3 2,-0.0 -1,-0.3 0.040 85.3 111.4 179.5 49.5 65.0 48.8 -48.5 39 39 A I < - 0 0 31 -3,-0.7 2,-0.4 13,-0.1 13,-0.2 -0.863 46.9-144.0-130.1 163.9 65.5 48.0 -52.1 40 40 A T E -D 51 0B 92 11,-1.6 11,-2.1 -2,-0.3 2,-0.3 -0.982 8.0-154.1-132.9 143.1 64.9 49.8 -55.4 41 41 A V E -D 50 0B 52 -2,-0.4 9,-0.3 9,-0.2 2,-0.0 -0.723 6.4-163.3-112.1 163.3 63.8 48.5 -58.8 42 42 A E E +D 49 0B 120 7,-3.3 7,-1.0 -2,-0.3 2,-0.8 -0.507 18.2 166.6-147.3 70.8 64.4 49.9 -62.3 43 43 A D E +D 48 0B 58 5,-0.2 5,-0.2 1,-0.2 -2,-0.1 -0.810 2.5 169.2 -93.2 109.1 62.0 48.3 -64.8 44 44 A R - 0 0 220 3,-1.0 -1,-0.2 -2,-0.8 4,-0.1 0.950 53.4-102.3 -81.4 -57.3 62.1 50.3 -68.0 45 45 A R S S+ 0 0 227 2,-1.0 3,-0.1 0, 0.0 -2,-0.0 -0.107 110.9 54.8 162.7 -47.5 60.1 48.0 -70.3 46 46 A A S S+ 0 0 60 1,-0.1 -27,-1.8 -28,-0.1 2,-0.3 0.885 120.5 16.3 -76.7 -42.0 62.6 46.2 -72.5 47 47 A Y E S-B 18 0B 144 -29,-0.2 -3,-1.0 -5,-0.1 -2,-1.0 -0.824 71.3-129.1-128.7 167.6 64.6 44.9 -69.5 48 48 A V E +BD 17 43B 6 -31,-3.6 -31,-2.2 -2,-0.3 2,-0.3 -0.973 27.4 177.8-123.8 117.4 64.1 44.4 -65.8 49 49 A R E -BD 16 42B 114 -7,-1.0 -7,-3.3 -2,-0.5 2,-0.3 -0.896 3.6-173.7-119.8 149.0 66.8 45.7 -63.4 50 50 A I E - D 0 41B 20 -35,-1.2 -9,-0.2 -2,-0.3 2,-0.2 -0.856 18.0-150.8-134.4 168.5 66.9 45.8 -59.6 51 51 A A E + D 0 40B 33 -11,-2.1 -11,-1.6 -2,-0.3 -37,-0.2 -0.660 27.7 167.1-145.3 82.2 69.1 47.2 -56.9 52 52 A A B -A 13 0A 10 -39,-1.2 -39,-1.2 -13,-0.2 -13,-0.1 -0.256 48.0-104.1 -88.1 178.8 69.1 45.1 -53.8 53 53 A E - 0 0 86 -41,-0.2 -42,-0.3 2,-0.1 -1,-0.1 0.962 59.4-101.8 -68.1 -54.4 71.4 45.3 -50.8 54 54 A G S S+ 0 0 0 -42,-0.2 2,-1.0 -44,-0.2 44,-0.3 -0.140 101.4 70.1 161.8 -50.7 73.4 42.2 -51.7 55 55 A E + 0 0 144 42,-0.2 2,-0.3 43,-0.1 42,-0.2 -0.811 64.7 145.6 -99.4 96.1 72.3 39.3 -49.5 56 56 A L E -E 96 0C 19 40,-2.6 40,-0.7 -2,-1.0 2,-0.3 -0.835 32.1-157.2-126.9 164.7 68.8 38.3 -50.6 57 57 A I E -E 95 0C 58 -2,-0.3 2,-0.4 38,-0.2 38,-0.2 -0.917 7.2-169.8-148.5 116.8 66.9 35.1 -50.9 58 58 A L E +E 94 0C 27 36,-2.4 36,-2.6 -2,-0.3 -28,-0.1 -0.872 15.4 171.8-109.6 141.0 63.9 34.5 -53.2 59 59 A T > + 0 0 51 -2,-0.4 3,-0.5 34,-0.2 -1,-0.1 0.134 53.0 104.5-129.8 14.5 61.7 31.4 -53.0 60 60 A R T 3> + 0 0 94 1,-0.2 4,-1.9 34,-0.2 3,-0.4 -0.074 35.0 128.1 -88.1 33.2 59.0 32.5 -55.4 61 61 A K H 3> + 0 0 7 31,-0.5 4,-1.0 1,-0.2 -1,-0.2 0.732 68.8 61.4 -59.8 -22.1 60.5 30.2 -58.0 62 62 A T H <> S+ 0 0 77 -3,-0.5 4,-2.8 30,-0.2 -1,-0.2 0.929 102.9 45.8 -69.8 -48.2 56.9 28.9 -58.3 63 63 A L H > S+ 0 0 33 -3,-0.4 4,-1.4 1,-0.2 -2,-0.2 0.844 116.4 47.2 -63.2 -34.1 55.5 32.3 -59.4 64 64 A E H < S+ 0 0 66 -4,-1.9 -1,-0.2 2,-0.2 -2,-0.2 0.708 112.4 50.8 -78.7 -22.1 58.4 32.5 -61.8 65 65 A E H >< S+ 0 0 64 -4,-1.0 3,-1.1 -5,-0.2 -2,-0.2 0.846 107.0 52.2 -81.9 -37.8 57.8 28.9 -62.9 66 66 A Q H >< S+ 0 0 118 -4,-2.8 3,-1.5 1,-0.3 -2,-0.2 0.884 91.0 75.1 -65.0 -40.3 54.1 29.5 -63.6 67 67 A L T 3< S+ 0 0 71 -4,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.773 124.5 6.7 -42.2 -28.4 54.9 32.5 -65.8 68 68 A G T < S+ 0 0 21 -3,-1.1 -1,-0.3 -4,-0.2 -2,-0.2 -0.356 71.9 161.7-157.2 65.6 55.9 29.7 -68.2 69 69 A R S < S+ 0 0 178 -3,-1.5 2,-2.8 1,-0.3 -2,-0.1 0.892 73.1 70.8 -53.5 -43.6 55.1 26.3 -66.9 70 70 A P S S+ 0 0 125 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 -0.365 98.6 56.8 -75.0 62.4 55.4 24.9 -70.4 71 71 A F S S- 0 0 46 -2,-2.8 2,-0.2 -3,-0.1 -2,-0.0 -0.778 75.0-113.2-160.2-157.0 59.2 25.4 -70.4 72 72 A N - 0 0 92 -2,-0.2 4,-0.3 0, 0.0 3,-0.2 -0.675 37.3 -91.7-140.6-166.3 62.3 24.5 -68.5 73 73 A M S >> S+ 0 0 116 -2,-0.2 4,-1.6 1,-0.2 3,-0.6 0.627 110.5 77.2 -89.8 -17.3 65.1 26.0 -66.4 74 74 A Q H 3> S+ 0 0 138 1,-0.3 4,-0.6 2,-0.2 -1,-0.2 0.795 88.7 59.7 -61.8 -29.0 67.3 26.6 -69.4 75 75 A E H 3> S+ 0 0 76 -3,-0.2 4,-3.2 2,-0.2 -1,-0.3 0.843 101.1 54.9 -67.6 -35.1 65.0 29.6 -70.2 76 76 A L H <4 S+ 0 0 27 -3,-0.6 -2,-0.2 -4,-0.3 -1,-0.2 0.979 109.7 43.1 -61.5 -59.4 65.9 31.1 -66.8 77 77 A E H < S+ 0 0 148 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.641 116.9 53.0 -61.6 -13.5 69.7 31.0 -67.4 78 78 A I H < S+ 0 0 99 -4,-0.6 2,-3.6 -5,-0.2 -2,-0.2 0.868 90.4 72.6 -87.4 -44.1 68.7 32.3 -70.9 79 79 A N S < S+ 0 0 43 -4,-3.2 2,-0.4 -3,-0.1 -1,-0.2 -0.307 75.8 133.0 -70.7 60.8 66.7 35.2 -69.7 80 80 A L + 0 0 77 -2,-3.6 -63,-0.3 -63,-0.2 3,-0.1 -0.923 24.4 159.3-118.1 141.9 69.8 37.0 -68.7 81 81 A A - 0 0 46 -65,-2.3 2,-0.3 1,-0.5 -64,-0.2 0.651 65.2 -34.6-122.5 -52.2 70.8 40.6 -69.5 82 82 A S B -C 16 0B 69 -66,-2.4 -66,-3.0 -64,-0.0 -1,-0.5 -0.967 50.3-160.3-166.1 171.0 73.4 41.6 -67.0 83 83 A F - 0 0 85 -2,-0.3 3,-0.1 -68,-0.2 -70,-0.0 -0.938 16.9-165.8-153.8 172.8 74.6 41.2 -63.4 84 84 A A S S+ 0 0 68 -2,-0.3 -1,-0.1 2,-0.1 2,-0.1 0.562 78.3 14.1-131.1 -45.1 76.7 42.7 -60.7 85 85 A G S S- 0 0 29 1,-0.2 13,-0.3 -31,-0.0 2,-0.2 -0.043 91.0 -72.4-112.0-146.3 77.1 40.0 -58.0 86 86 A Q E -F 97 0C 83 11,-3.5 11,-1.7 13,-0.2 2,-0.3 -0.553 34.8-161.4-111.2 177.1 76.5 36.3 -57.8 87 87 A I E -F 96 0C 55 9,-0.2 2,-0.4 -2,-0.2 9,-0.2 -0.975 6.2-164.5-159.9 148.2 73.4 34.1 -57.6 88 88 A Q E -F 95 0C 87 7,-3.5 7,-2.9 -2,-0.3 2,-0.3 -0.947 8.5-159.8-143.2 117.9 72.5 30.6 -56.6 89 89 A A E -F 94 0C 67 -2,-0.4 5,-0.3 5,-0.2 2,-0.2 -0.674 9.6-160.7 -96.2 151.3 69.3 28.8 -57.5 90 90 A D E > -F 93 0C 73 3,-2.5 3,-1.2 -2,-0.3 -1,-0.0 -0.561 48.5 -64.4-119.1-176.3 67.9 25.8 -55.7 91 91 A E T 3 S- 0 0 149 1,-0.3 -2,-0.0 -2,-0.2 3,-0.0 0.848 132.0 -9.1 -34.1 -52.5 65.5 23.0 -56.3 92 92 A D T 3 S+ 0 0 81 -27,-0.0 -31,-0.5 0, 0.0 2,-0.3 -0.365 123.7 74.5-149.7 59.8 62.8 25.7 -56.5 93 93 A Q E < - F 0 90C 28 -3,-1.2 -3,-2.5 -32,-0.2 2,-0.4 -0.975 56.8-141.6-163.6 165.0 64.3 28.9 -55.3 94 94 A I E -EF 58 89C 34 -36,-2.6 -36,-2.4 -2,-0.3 2,-0.5 -0.929 16.3-173.4-142.2 112.9 66.7 31.7 -56.3 95 95 A R E -EF 57 88C 61 -7,-2.9 -7,-3.5 -2,-0.4 2,-0.4 -0.913 9.3-153.9-110.8 132.8 69.1 33.4 -53.9 96 96 A F E +EF 56 87C 23 -40,-0.7 -40,-2.6 -2,-0.5 2,-0.4 -0.867 13.1 179.9-108.1 138.3 71.2 36.4 -54.8 97 97 A Y E - F 0 86C 54 -11,-1.7 -11,-3.5 -2,-0.4 -42,-0.2 -0.997 22.5-169.1-140.6 132.7 74.5 37.3 -53.2 98 98 A F + 0 0 32 -2,-0.4 -89,-0.1 -44,-0.3 -43,-0.1 0.724 57.3 113.3 -88.2 -25.7 76.9 40.2 -53.8 99 99 A D - 0 0 59 1,-0.1 -13,-0.2 -45,-0.1 -89,-0.1 -0.187 54.3-157.1 -49.2 134.4 79.7 38.7 -51.7 100 100 A K S S+ 0 0 107 1,-0.2 2,-0.3 -91,-0.1 -1,-0.1 0.965 74.4 49.5 -78.3 -79.3 82.6 37.7 -54.0 101 101 A T 0 0 95 1,-0.2 -1,-0.2 -92,-0.0 -2,-0.0 -0.481 360.0 360.0 -67.1 124.2 84.5 35.1 -52.1 102 102 A M 0 0 164 -2,-0.3 -1,-0.2 -3,-0.1 -2,-0.0 0.520 360.0 360.0-128.2 360.0 82.2 32.3 -51.0