==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 05-JUN-09 3HQ0 . COMPND 2 MOLECULE: CATECHOL 2,3-DIOXYGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SP. KL28; . AUTHOR J.-H.CHO,S.RHEE . 1169 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40477.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 787 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 108 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 295 25.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 74 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 164 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 1.9 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 1 1 0 0 0 0 8 0 0 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 12 4 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 . 11 1 6 14 5 6 4 4 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 0 0 0 0 0 4 0 3 1 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 2 A A 0 0 21 0, 0.0 886,-3.2 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 144.2 -52.7 -66.7 16.7 2 3 A M B +A 886 0A 4 1078,-0.3 2,-0.2 884,-0.2 884,-0.2 -0.844 360.0 158.3 -92.2 122.2 -50.9 -67.8 13.6 3 4 A T + 0 0 42 882,-3.6 2,-0.1 -2,-0.6 0, 0.0 -0.773 37.9 18.9-136.7-179.7 -52.9 -70.6 12.0 4 5 A G S S+ 0 0 15 -2,-0.2 69,-2.2 68,-0.1 2,-0.5 -0.365 123.2 16.4 57.3-123.9 -53.5 -72.3 8.7 5 6 A V E S-B 72 0B 1 167,-0.5 67,-0.3 67,-0.2 -2,-0.2 -0.723 71.9-175.8 -82.8 124.7 -50.5 -71.6 6.5 6 7 A L E - 0 0 0 65,-2.6 66,-0.2 -2,-0.5 -1,-0.2 0.920 47.7 -36.7 -87.4 -49.9 -47.6 -70.4 8.7 7 8 A R E S-B 71 0B 21 64,-1.2 64,-2.4 189,-0.1 -1,-0.3 -0.994 72.2 -61.6-169.9 166.5 -44.7 -69.4 6.5 8 9 A P E -B 70 0B 5 0, 0.0 62,-0.3 0, 0.0 143,-0.2 -0.460 49.1-177.3 -59.5 133.6 -42.5 -70.1 3.5 9 10 A G E - 0 0 5 60,-4.0 2,-0.3 1,-0.4 61,-0.2 0.797 51.7 -20.2-104.2 -42.6 -41.1 -73.5 4.2 10 11 A H E -B 69 0B 0 59,-1.9 59,-3.2 108,-0.1 2,-0.4 -0.984 42.3-153.0-166.0 157.7 -38.8 -74.3 1.4 11 12 A A E -Bc 68 55B 0 43,-1.4 45,-2.5 -2,-0.3 2,-0.7 -0.990 12.7-153.4-136.2 124.2 -37.8 -73.5 -2.2 12 13 A Q E -Bc 67 56B 9 55,-2.4 54,-3.5 -2,-0.4 55,-1.0 -0.907 21.3-174.4-103.1 116.5 -36.2 -76.1 -4.5 13 14 A V E -Bc 65 57B 0 43,-2.8 45,-1.9 -2,-0.7 2,-0.5 -0.815 21.6-123.8-112.6 150.3 -34.1 -74.3 -7.1 14 15 A R E -Bc 64 58B 45 50,-3.4 50,-0.9 -2,-0.3 2,-0.4 -0.807 23.5-168.8 -96.6 129.5 -32.2 -75.7 -10.1 15 16 A V E - c 0 59B 0 43,-2.0 45,-1.6 -2,-0.5 3,-0.2 -0.951 23.3-139.6-119.5 136.9 -28.5 -75.1 -10.4 16 17 A L S S+ 0 0 77 -2,-0.4 2,-0.4 1,-0.2 -1,-0.1 0.765 97.7 31.5 -63.0 -28.6 -26.5 -75.8 -13.6 17 18 A N > - 0 0 60 1,-0.1 4,-1.8 42,-0.1 -1,-0.2 -0.907 67.9-161.0-136.4 106.5 -23.5 -77.1 -11.5 18 19 A L H > S+ 0 0 30 -2,-0.4 4,-1.3 -3,-0.2 -1,-0.1 0.830 89.4 52.6 -54.3 -37.0 -24.2 -78.8 -8.2 19 20 A E H >> S+ 0 0 126 2,-0.2 4,-1.7 1,-0.2 3,-0.7 0.971 111.1 40.9 -68.2 -56.5 -20.7 -78.3 -7.0 20 21 A E H 3> S+ 0 0 86 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.783 112.4 61.0 -63.1 -23.6 -20.2 -74.6 -7.5 21 22 A G H 3X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.857 103.1 48.6 -70.1 -34.8 -23.8 -74.3 -6.2 22 23 A I H S+ 0 0 104 -4,-1.7 4,-2.2 2,-0.2 5,-0.7 0.884 112.7 48.8 -67.5 -41.2 -19.8 -73.5 -2.4 24 25 A F H X>S+ 0 0 12 -4,-2.0 5,-2.3 3,-0.2 4,-1.4 0.928 115.6 43.3 -66.0 -44.5 -21.8 -70.4 -3.3 25 26 A Y H <5S+ 0 0 0 -4,-2.0 6,-3.0 3,-0.2 -2,-0.2 0.743 122.3 36.4 -76.1 -23.1 -24.6 -71.2 -1.0 26 27 A R H <5S+ 0 0 105 -4,-1.8 -2,-0.2 4,-0.2 -1,-0.2 0.760 130.0 28.9 -98.3 -27.6 -22.5 -72.3 2.0 27 28 A N H <5S+ 0 0 57 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.2 0.777 130.0 28.6-102.2 -37.2 -19.6 -69.9 1.6 28 29 A V T < - 0 0 23 4,-1.5 3,-1.7 -2,-0.3 4,-0.0 -0.277 32.7 -95.5 -90.1 176.3 -30.1 -87.2 -0.3 38 39 A D T 3 S+ 0 0 177 1,-0.3 -1,-0.1 2,-0.1 0, 0.0 0.846 119.4 62.4 -57.3 -37.9 -29.8 -90.2 -2.8 39 40 A Q T 3 S- 0 0 124 1,-0.1 -1,-0.3 2,-0.0 0, 0.0 0.626 120.9-104.8 -65.6 -13.9 -31.2 -88.1 -5.6 40 41 A G S < S+ 0 0 31 -3,-1.7 19,-0.4 1,-0.3 2,-0.3 0.609 72.0 143.1 99.0 14.1 -28.3 -85.7 -5.4 41 42 A R - 0 0 6 17,-0.1 -4,-1.5 -4,-0.0 2,-0.5 -0.653 38.5-148.6 -89.6 145.3 -30.0 -82.8 -3.7 42 43 A V E -DE 36 57B 2 15,-1.5 15,-2.1 -2,-0.3 2,-0.3 -0.961 12.4-149.1-116.7 127.6 -28.3 -80.7 -1.1 43 44 A Y E +DE 35 56B 0 -8,-2.7 -9,-2.5 -2,-0.5 -8,-1.0 -0.744 16.2 178.0-100.2 143.1 -30.3 -79.1 1.7 44 45 A F E -DE 33 55B 0 11,-2.3 10,-2.7 -2,-0.3 11,-2.0 -0.934 8.6-170.0-136.7 159.3 -29.7 -75.8 3.5 45 46 A K E -D 32 0B 6 -13,-1.7 -13,-2.9 -2,-0.3 2,-0.1 -0.954 36.1-100.6-143.6 154.8 -31.4 -73.8 6.2 46 47 A C > - 0 0 0 -2,-0.3 3,-0.9 -15,-0.2 103,-0.1 -0.516 38.5-116.2 -73.1 152.5 -30.7 -70.2 7.4 47 48 A W T 3 S+ 0 0 0 101,-0.7 102,-0.1 -17,-0.4 -1,-0.1 0.888 111.4 47.0 -59.3 -41.6 -28.7 -70.3 10.7 48 49 A D T 3 S+ 0 0 15 100,-0.5 -1,-0.2 81,-0.1 1109,-0.2 0.578 93.8 92.6 -80.0 -8.9 -31.4 -68.7 12.8 49 50 A E < - 0 0 25 -3,-0.9 101,-0.1 1,-0.1 -4,-0.1 -0.263 65.8-146.8 -75.3 174.1 -34.3 -70.9 11.6 50 51 A R + 0 0 19 78,-0.1 76,-2.2 3,-0.1 77,-1.9 0.587 65.2 85.2-118.6 -16.3 -35.1 -74.1 13.4 51 52 A D B S-I 125 0C 13 74,-0.3 74,-0.2 75,-0.2 73,-0.1 -0.566 86.3-106.0 -90.5 156.9 -36.3 -76.5 10.8 52 53 A H S S+ 0 0 14 72,-2.6 2,-0.3 -2,-0.2 73,-0.1 0.729 90.8 5.1 -49.2 -36.5 -34.1 -78.8 8.7 53 54 A S + 0 0 3 71,-0.1 -8,-0.3 -44,-0.1 3,-0.1 -0.999 35.2 162.5-156.8 152.7 -34.4 -76.9 5.4 54 55 A C S S+ 0 0 2 -10,-2.7 -43,-1.4 1,-0.3 2,-0.4 0.384 82.5 46.5-138.9 -16.5 -35.7 -73.9 3.6 55 56 A Y E +cE 11 44B 1 -11,-2.0 -11,-2.3 -45,-0.2 2,-0.4 -0.979 61.1 179.2-138.0 123.2 -33.5 -74.0 0.4 56 57 A I E -cE 12 43B 0 -45,-2.5 -43,-2.8 -2,-0.4 2,-0.4 -0.977 11.3-155.6-125.3 133.6 -32.8 -77.1 -1.7 57 58 A I E -cE 13 42B 0 -15,-2.1 -15,-1.5 -2,-0.4 2,-0.4 -0.878 7.1-171.1-111.7 144.7 -30.6 -77.2 -4.8 58 59 A R E -c 14 0B 85 -45,-1.9 -43,-2.0 -2,-0.4 2,-0.2 -0.993 26.8-122.2-135.9 125.7 -30.8 -79.7 -7.6 59 60 A E E +c 15 0B 114 -2,-0.4 2,-0.3 -19,-0.4 -43,-0.2 -0.500 50.7 154.8 -66.1 130.5 -28.4 -80.1 -10.5 60 61 A A - 0 0 15 -45,-1.6 -42,-0.0 -2,-0.2 -2,-0.0 -0.962 57.8-107.7-152.8 168.3 -30.4 -79.7 -13.7 61 62 A D S S+ 0 0 160 -2,-0.3 2,-0.3 1,-0.0 -45,-0.1 0.732 104.4 36.8 -72.2 -23.8 -30.2 -78.7 -17.4 62 63 A T S S- 0 0 89 -47,-0.1 2,-0.1 2,-0.0 -1,-0.0 -0.946 79.5-125.7-131.3 151.2 -32.0 -75.5 -16.7 63 64 A A + 0 0 28 -2,-0.3 2,-0.2 198,-0.2 -48,-0.2 -0.416 59.7 81.6 -86.9 169.1 -32.0 -72.9 -13.9 64 65 A G E S-B 14 0B 12 -50,-0.9 -50,-3.4 -2,-0.1 2,-0.4 -0.750 78.7 -47.6 129.0-174.8 -35.2 -71.8 -12.1 65 66 A I E -B 13 0B 16 146,-0.4 -52,-0.3 -52,-0.2 51,-0.1 -0.798 28.0-170.0-103.8 136.0 -37.5 -73.0 -9.4 66 67 A D E S- 0 0 25 -54,-3.5 50,-0.3 -2,-0.4 2,-0.3 0.905 72.1 -28.8 -83.1 -49.0 -38.9 -76.5 -9.1 67 68 A F E -B 12 0B 7 -55,-1.0 -55,-2.4 48,-0.1 2,-0.4 -0.983 47.6-139.6-165.4 160.2 -41.4 -75.7 -6.3 68 69 A F E -Bf 11 117B 2 48,-2.3 50,-2.1 -2,-0.3 2,-0.3 -0.994 24.9-165.9-130.4 123.5 -42.1 -73.5 -3.4 69 70 A G E -Bf 10 118B 0 -59,-3.2 -60,-4.0 -2,-0.4 -59,-1.9 -0.845 10.5-150.7-118.3 152.1 -43.7 -74.9 -0.2 70 71 A F E -Bf 8 119B 0 48,-3.1 50,-2.0 -2,-0.3 2,-0.4 -0.876 18.2-128.7-114.8 146.3 -45.3 -73.5 2.9 71 72 A K E -Bf 7 120B 10 -64,-2.4 -65,-2.6 -2,-0.3 -64,-1.2 -0.786 26.0-155.6 -93.6 136.4 -45.4 -75.0 6.4 72 73 A V E -B 5 0B 0 48,-3.1 -67,-0.2 -2,-0.4 6,-0.1 -0.745 28.3-101.4-111.0 162.4 -48.8 -75.3 8.0 73 74 A L S S- 0 0 50 -69,-2.2 2,-0.3 -2,-0.3 -68,-0.1 0.832 85.9 -32.1 -47.4 -49.7 -49.8 -75.5 11.7 74 75 A D > - 0 0 65 -70,-0.1 4,-1.9 1,-0.1 3,-0.2 -0.961 67.7 -79.2-164.2 176.7 -50.4 -79.2 11.9 75 76 A K H > S+ 0 0 127 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.877 122.6 55.3 -56.3 -43.5 -51.5 -82.4 10.3 76 77 A A H > S+ 0 0 73 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.911 108.5 48.8 -58.1 -42.6 -55.2 -81.6 10.7 77 78 A T H > S+ 0 0 23 -3,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.884 107.5 54.8 -65.3 -40.1 -54.7 -78.3 8.9 78 79 A L H X S+ 0 0 6 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.919 109.8 47.3 -60.0 -43.6 -52.8 -80.0 6.0 79 80 A E H X S+ 0 0 88 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.941 112.7 48.8 -62.7 -47.4 -55.7 -82.3 5.5 80 81 A K H X S+ 0 0 124 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.901 110.5 50.1 -59.1 -45.4 -58.3 -79.5 5.5 81 82 A L H X S+ 0 0 14 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.901 108.5 53.3 -61.6 -42.5 -56.3 -77.4 3.1 82 83 A D H X S+ 0 0 14 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.911 110.8 47.1 -58.6 -43.6 -56.0 -80.3 0.7 83 84 A A H X S+ 0 0 51 -4,-2.0 4,-3.1 1,-0.2 -2,-0.2 0.932 113.6 46.8 -65.4 -45.0 -59.8 -80.7 0.8 84 85 A D H X S+ 0 0 55 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.832 109.5 55.0 -66.9 -33.7 -60.5 -77.0 0.3 85 86 A L H X>S+ 0 0 0 -4,-2.6 5,-2.3 -5,-0.2 4,-0.8 0.911 114.5 39.4 -65.4 -42.0 -57.9 -76.9 -2.6 86 87 A Q H ><5S+ 0 0 98 -4,-1.9 3,-1.0 3,-0.2 -2,-0.2 0.926 112.1 56.0 -73.2 -43.0 -59.7 -79.7 -4.4 87 88 A A H 3<5S+ 0 0 87 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.857 104.9 55.4 -54.9 -36.3 -63.2 -78.4 -3.5 88 89 A Y H 3<5S- 0 0 84 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.793 130.1 -97.0 -68.1 -29.7 -62.1 -75.1 -5.1 89 90 A G T <<5S+ 0 0 61 -3,-1.0 2,-0.2 -4,-0.8 -3,-0.2 0.414 81.8 126.9 126.3 1.9 -61.3 -77.0 -8.3 90 91 A L < - 0 0 30 -5,-2.3 2,-0.5 -6,-0.2 -1,-0.4 -0.598 55.2-130.0 -89.5 151.3 -57.6 -77.6 -8.1 91 92 A T - 0 0 118 -2,-0.2 19,-0.5 19,-0.2 2,-0.3 -0.871 27.5-162.3-100.7 132.4 -56.1 -81.1 -8.5 92 93 A T - 0 0 24 -2,-0.5 2,-0.4 17,-0.1 17,-0.2 -0.864 10.5-156.4-116.9 152.7 -53.6 -82.0 -5.7 93 94 A T E -G 108 0B 77 15,-2.7 15,-2.7 -2,-0.3 2,-0.6 -0.992 15.5-137.1-130.1 125.7 -51.0 -84.7 -5.5 94 95 A R E -G 107 0B 85 -2,-0.4 13,-0.2 13,-0.2 11,-0.0 -0.720 14.2-152.1 -85.3 118.4 -49.7 -86.0 -2.2 95 96 A I E -G 106 0B 17 11,-3.3 11,-2.1 -2,-0.6 3,-0.1 -0.785 28.1-110.0 -90.2 127.9 -45.9 -86.4 -2.1 96 97 A P > - 0 0 83 0, 0.0 3,-1.4 0, 0.0 4,-0.3 -0.124 32.0-101.3 -58.2 150.8 -44.8 -89.2 0.3 97 98 A A T 3 S+ 0 0 65 1,-0.2 7,-0.2 2,-0.1 8,-0.1 -0.400 109.3 28.4 -68.1 148.3 -43.1 -88.4 3.6 98 99 A G T 3 S+ 0 0 55 5,-2.9 -1,-0.2 2,-0.4 6,-0.1 0.228 84.7 109.8 83.6 -16.8 -39.3 -89.0 3.4 99 100 A E S < S+ 0 0 62 -3,-1.4 2,-0.4 4,-0.2 -2,-0.1 0.862 88.1 40.0 -58.6 -31.5 -39.4 -88.2 -0.3 100 101 A M S > S- 0 0 0 3,-0.5 3,-2.1 -4,-0.3 -2,-0.4 -0.938 116.0 -93.3-113.4 138.2 -37.6 -85.1 1.0 101 102 A L T 3 S- 0 0 52 -2,-0.4 -2,-0.1 1,-0.3 3,-0.1 -0.238 104.2 -7.7 -52.5 135.4 -35.0 -85.6 3.7 102 103 A E T 3 S+ 0 0 101 1,-0.2 22,-2.3 -4,-0.1 2,-0.4 0.649 107.6 124.5 51.6 20.7 -36.6 -85.1 7.2 103 104 A T B < -J 123 0D 5 -3,-2.1 -5,-2.9 20,-0.2 -3,-0.5 -0.927 55.0-136.0-117.9 133.6 -39.8 -83.8 5.6 104 105 A G - 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