==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 29-NOV-06 2JAP . COMPND 2 MOLECULE: CLAVALDEHYDE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES CLAVULIGERUS; . AUTHOR A.K.MACKENZIE,N.J.KERSHAW,H.HERNANDEZ,C.V.ROBINSON,C.J.SCHOF . 981 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33356.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 809 82.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 136 13.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 2.4 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 . 0 0.0 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 . 114 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 95 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 378 38.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 3.3 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 0 0 0 0 0 0 6 2 4 8 0 4 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 8 12 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 . 0 0 0 0 0 0 0 0 2 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 0 0 0 0 0 0 2 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 S > 0 0 105 0, 0.0 3,-1.0 0, 0.0 27,-0.1 0.000 360.0 360.0 360.0 93.1 24.3 14.1 23.1 2 4 A A T 3 + 0 0 63 1,-0.2 27,-0.1 28,-0.0 26,-0.1 0.566 360.0 49.9 -75.4 -11.3 27.8 13.1 24.4 3 5 A L T > S+ 0 0 8 25,-2.5 3,-2.4 22,-0.1 -1,-0.2 0.080 72.1 153.9-120.1 19.7 29.2 12.5 20.9 4 6 A Q T < S+ 0 0 134 -3,-1.0 26,-0.2 1,-0.3 25,-0.1 -0.267 74.8 10.1 -51.3 128.8 28.1 15.7 19.1 5 7 A G T 3 S+ 0 0 67 24,-0.9 -1,-0.3 1,-0.3 2,-0.2 0.474 101.0 124.6 78.1 2.1 30.5 16.4 16.2 6 8 A K < - 0 0 92 -3,-2.4 25,-3.0 23,-0.2 2,-0.5 -0.642 53.2-138.8 -91.7 151.8 32.2 13.0 16.5 7 9 A V E -a 31 0A 8 -2,-0.2 77,-2.5 23,-0.2 78,-2.2 -0.956 16.7-170.7-113.6 127.4 32.5 10.5 13.6 8 10 A A E -ab 32 85A 0 23,-3.2 25,-3.1 -2,-0.5 2,-0.5 -0.964 9.5-160.0-116.3 132.1 32.0 6.8 14.0 9 11 A L E -ab 33 86A 0 76,-2.8 78,-3.2 -2,-0.4 2,-0.5 -0.963 13.4-169.5-107.1 121.5 32.7 4.1 11.4 10 12 A I E -ab 34 87A 0 23,-2.8 25,-2.7 -2,-0.5 3,-0.4 -0.955 6.7-156.9-116.5 118.3 30.8 0.8 12.2 11 13 A T E S+a 35 0A 3 76,-2.6 78,-0.4 -2,-0.5 25,-0.2 -0.649 80.6 28.9 -87.9 152.7 31.6 -2.4 10.3 12 14 A G S > S+ 0 0 15 23,-1.2 3,-0.5 -2,-0.2 6,-0.5 0.901 76.9 146.4 64.1 43.3 28.9 -5.0 10.1 13 15 A A T 3 + 0 0 0 22,-2.0 23,-0.2 -3,-0.4 -2,-0.1 0.475 42.9 86.1 -91.7 -2.7 26.2 -2.4 10.4 14 16 A S T 3 S- 0 0 13 21,-0.3 2,-0.3 5,-0.0 -1,-0.2 0.634 103.1 -8.3 -78.4 -15.4 23.6 -4.1 8.2 15 17 A S S X> S+ 0 0 23 -3,-0.5 4,-1.5 27,-0.0 3,-0.6 -0.949 104.7 11.9-160.9 176.6 22.1 -6.2 11.0 16 18 A G H 3> S- 0 0 17 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 -0.040 117.3 -4.2 56.9-135.6 22.5 -7.3 14.6 17 19 A I H 3> S+ 0 0 22 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.875 133.4 54.0 -63.1 -41.6 24.9 -5.6 17.0 18 20 A G H <> S+ 0 0 0 -3,-0.6 4,-2.4 -6,-0.5 -5,-0.2 0.883 108.6 49.7 -62.3 -40.5 26.4 -3.3 14.4 19 21 A E H X S+ 0 0 55 -4,-1.5 4,-1.9 -7,-0.3 -1,-0.2 0.928 113.4 45.2 -61.5 -48.9 23.0 -2.0 13.4 20 22 A A H X S+ 0 0 9 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.848 112.9 51.6 -63.8 -37.4 22.1 -1.3 17.1 21 23 A T H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.913 107.7 51.4 -67.7 -43.2 25.5 0.3 17.7 22 24 A A H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.898 112.6 47.1 -60.1 -42.0 25.1 2.6 14.7 23 25 A R H X S+ 0 0 81 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.902 112.2 49.6 -62.3 -44.8 21.7 3.7 16.0 24 26 A A H X S+ 0 0 13 -4,-2.2 4,-0.9 2,-0.2 -2,-0.2 0.899 113.0 45.3 -66.1 -42.1 23.0 4.2 19.5 25 27 A L H <>S+ 0 0 0 -4,-2.6 5,-2.1 2,-0.2 3,-0.5 0.893 112.7 50.5 -69.8 -40.3 26.0 6.3 18.5 26 28 A A H ><5S+ 0 0 15 -4,-2.1 3,-1.8 -5,-0.2 -2,-0.2 0.876 105.7 57.4 -62.3 -37.9 23.9 8.4 16.1 27 29 A A H 3<5S+ 0 0 78 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.781 102.7 55.1 -62.4 -27.6 21.4 9.0 19.0 28 30 A E T 3<5S- 0 0 32 -4,-0.9 -25,-2.5 -3,-0.5 -1,-0.3 0.372 129.9 -98.6 -85.1 0.7 24.4 10.4 20.9 29 31 A G T < 5S+ 0 0 21 -3,-1.8 -24,-0.9 1,-0.3 -3,-0.2 0.471 75.8 142.6 97.7 3.8 25.0 12.9 18.0 30 32 A A < - 0 0 3 -5,-2.1 2,-0.3 -26,-0.2 -1,-0.3 -0.513 53.3-123.0 -75.3 142.2 27.8 11.1 16.2 31 33 A A E -a 7 0A 12 -25,-3.0 -23,-3.2 -28,-0.2 2,-0.5 -0.700 35.4-146.1 -75.6 137.2 27.9 11.1 12.4 32 34 A V E -ac 8 56A 0 23,-2.6 25,-2.2 -2,-0.3 2,-0.6 -0.941 21.3-164.0-120.6 124.7 27.9 7.4 11.3 33 35 A A E -ac 9 57A 0 -25,-3.1 -23,-2.8 -2,-0.5 2,-0.5 -0.925 22.5-157.7 -95.4 119.3 29.7 5.7 8.4 34 36 A I E -ac 10 58A 0 23,-2.1 25,-3.0 -2,-0.6 2,-0.4 -0.903 11.1-171.9-108.5 122.8 27.9 2.3 8.1 35 37 A A E +ac 11 59A 0 -25,-2.7 -22,-2.0 -2,-0.5 -23,-1.2 -0.933 23.3 110.8-124.0 134.7 29.8 -0.5 6.4 36 38 A A E - c 0 60A 10 23,-1.7 25,-2.2 -2,-0.4 26,-0.1 -0.945 64.0 -98.8-176.3-177.4 28.8 -4.0 5.2 37 39 A R S S+ 0 0 145 -2,-0.3 2,-1.6 23,-0.2 3,-0.1 0.827 99.4 77.6 -89.4 -36.6 28.2 -6.1 2.1 38 40 A R > - 0 0 92 1,-0.2 4,-1.7 23,-0.1 3,-0.4 -0.603 59.0-179.4 -77.8 89.1 24.4 -5.9 1.8 39 41 A V H > S+ 0 0 39 -2,-1.6 4,-2.7 1,-0.2 5,-0.2 0.865 75.5 60.4 -56.1 -43.2 24.1 -2.4 0.4 40 42 A E H > S+ 0 0 177 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.878 106.8 45.4 -55.6 -44.0 20.3 -2.6 0.3 41 43 A K H > S+ 0 0 86 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.863 112.4 51.4 -69.3 -37.8 20.1 -3.1 4.1 42 44 A L H X S+ 0 0 0 -4,-1.7 4,-3.2 2,-0.2 -2,-0.2 0.884 108.9 50.9 -63.4 -41.2 22.6 -0.3 4.7 43 45 A R H X S+ 0 0 135 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.888 109.2 50.8 -65.8 -39.2 20.6 2.1 2.6 44 46 A A H X S+ 0 0 61 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.911 115.1 42.4 -62.7 -45.0 17.4 1.2 4.5 45 47 A L H X S+ 0 0 5 -4,-2.1 4,-2.9 2,-0.2 5,-0.2 0.914 113.2 53.6 -64.9 -44.8 19.2 1.9 7.8 46 48 A G H X S+ 0 0 3 -4,-3.2 4,-2.5 1,-0.2 -2,-0.2 0.881 108.7 49.2 -57.0 -43.2 20.9 5.0 6.4 47 49 A D H X S+ 0 0 115 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.912 111.3 50.1 -59.2 -47.9 17.4 6.3 5.3 48 50 A E H X S+ 0 0 103 -4,-1.9 4,-1.1 2,-0.2 -2,-0.2 0.934 114.3 43.1 -55.6 -53.1 16.1 5.6 8.8 49 51 A L H <>S+ 0 0 12 -4,-2.9 5,-2.7 2,-0.2 3,-0.3 0.888 114.3 49.7 -64.7 -42.6 19.0 7.4 10.6 50 52 A T H ><5S+ 0 0 78 -4,-2.5 3,-1.3 1,-0.2 -1,-0.2 0.867 109.1 52.9 -63.7 -38.2 19.0 10.3 8.1 51 53 A A H 3<5S+ 0 0 92 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.751 105.8 55.0 -68.6 -23.5 15.2 10.7 8.6 52 54 A A T 3<5S- 0 0 87 -4,-1.1 -1,-0.3 -3,-0.3 -2,-0.2 0.301 131.0 -95.1 -90.1 5.8 15.9 10.8 12.4 53 55 A G T < 5S+ 0 0 71 -3,-1.3 -3,-0.2 1,-0.3 2,-0.1 0.501 79.8 136.7 96.9 7.1 18.3 13.7 11.9 54 56 A A < - 0 0 22 -5,-2.7 2,-0.6 -6,-0.1 -1,-0.3 -0.455 56.3-121.3 -86.0 157.0 21.6 11.8 11.7 55 57 A K - 0 0 125 -25,-0.3 -23,-2.6 -2,-0.1 2,-0.4 -0.893 39.4-171.6 -95.4 119.8 24.5 12.3 9.3 56 58 A V E -c 32 0A 32 -2,-0.6 2,-0.4 -25,-0.2 -23,-0.2 -0.933 22.8-171.3-124.8 137.6 25.1 9.0 7.4 57 59 A H E -c 33 0A 36 -25,-2.2 -23,-2.1 -2,-0.4 2,-0.5 -0.966 19.4-148.7-125.7 112.6 27.7 7.7 5.0 58 60 A V E -c 34 0A 28 -2,-0.4 2,-0.5 -25,-0.2 -23,-0.2 -0.698 15.4-172.7 -87.7 126.9 26.9 4.4 3.4 59 61 A L E -c 35 0A 15 -25,-3.0 -23,-1.7 -2,-0.5 2,-0.7 -0.961 19.0-151.7-125.2 114.9 29.9 2.1 2.6 60 62 A E E +c 36 0A 146 -2,-0.5 2,-0.3 -25,-0.2 -23,-0.2 -0.768 41.0 161.3 -77.4 114.9 29.7 -1.1 0.7 61 63 A L - 0 0 9 -25,-2.2 2,-0.6 -2,-0.7 -49,-0.2 -0.993 43.9-160.3-147.7 133.9 32.7 -3.0 2.2 62 64 A D > - 0 0 70 -2,-0.3 3,-1.8 3,-0.1 7,-0.2 -0.978 20.2-154.1-104.0 115.6 34.1 -6.5 2.6 63 65 A V T 3 S+ 0 0 9 -2,-0.6 56,-0.2 1,-0.3 57,-0.1 0.691 90.8 66.1 -67.8 -18.9 36.5 -6.2 5.5 64 66 A A T 3 S+ 0 0 29 1,-0.1 2,-0.9 55,-0.1 -1,-0.3 0.621 83.2 88.4 -74.0 -13.9 38.6 -9.1 4.2 65 67 A D <> - 0 0 74 -3,-1.8 4,-2.6 1,-0.2 5,-0.1 -0.780 64.2-164.1 -91.4 105.8 39.5 -6.9 1.2 66 68 A R H > S+ 0 0 91 -2,-0.9 4,-1.9 1,-0.2 -1,-0.2 0.879 90.2 44.9 -58.3 -43.3 42.6 -4.9 2.2 67 69 A Q H > S+ 0 0 132 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.868 112.4 52.0 -69.5 -36.2 42.2 -2.4 -0.6 68 70 A G H > S+ 0 0 19 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.887 108.1 53.1 -64.4 -40.0 38.5 -2.0 0.0 69 71 A V H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.944 108.4 48.7 -57.2 -51.8 39.3 -1.3 3.7 70 72 A D H X S+ 0 0 61 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.884 113.8 46.3 -58.9 -43.2 41.8 1.5 2.8 71 73 A A H X S+ 0 0 61 -4,-2.0 4,-2.7 2,-0.2 -1,-0.2 0.880 109.4 55.0 -67.3 -41.1 39.2 3.1 0.4 72 74 A A H X S+ 0 0 5 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.887 110.4 45.1 -58.7 -45.6 36.4 2.8 3.0 73 75 A V H X S+ 0 0 3 -4,-2.1 4,-2.2 2,-0.2 5,-0.2 0.923 114.7 48.2 -63.9 -46.5 38.4 4.7 5.6 74 76 A A H X S+ 0 0 57 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.874 111.3 51.0 -61.4 -40.9 39.5 7.4 3.1 75 77 A S H X S+ 0 0 43 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.881 109.6 51.0 -62.8 -41.7 35.9 7.8 1.9 76 78 A T H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 6,-0.4 0.920 112.2 44.5 -62.1 -48.7 34.7 8.2 5.5 77 79 A V H X S+ 0 0 32 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.867 115.3 49.6 -67.2 -37.1 37.2 10.9 6.4 78 80 A E H < S+ 0 0 158 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.928 118.8 37.2 -64.5 -47.2 36.5 12.7 3.1 79 81 A A H < S+ 0 0 37 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.821 130.7 27.3 -79.1 -32.8 32.8 12.6 3.5 80 82 A L H < S- 0 0 18 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.445 103.9-113.9-116.7 -2.7 32.5 13.2 7.3 81 83 A G S < S- 0 0 69 -4,-1.6 2,-0.3 -5,-0.3 -4,-0.2 0.278 76.6 -16.9 96.6 -10.2 35.7 15.2 8.1 82 84 A G - 0 0 18 -6,-0.4 2,-0.3 -76,-0.0 -2,-0.1 -0.973 68.0 -94.4 169.1-169.2 37.6 12.7 10.3 83 85 A L + 0 0 3 44,-0.3 48,-0.3 -2,-0.3 50,-0.2 -0.946 34.7 158.6-144.9 121.3 37.3 9.6 12.4 84 86 A D S S+ 0 0 26 -77,-2.5 50,-2.6 -2,-0.3 2,-0.4 0.663 71.5 29.6-110.8 -31.3 36.8 9.5 16.2 85 87 A I E -bd 8 134A 6 -78,-2.2 -76,-2.8 48,-0.2 2,-0.5 -0.992 57.2-169.1-137.3 127.2 35.4 6.0 16.7 86 88 A L E -bd 9 135A 0 48,-2.3 50,-3.5 -2,-0.4 2,-0.7 -0.980 6.0-164.2-109.8 128.1 35.9 2.7 14.9 87 89 A V E -bd 10 136A 0 -78,-3.2 -76,-2.6 -2,-0.5 2,-1.6 -0.924 4.3-161.2-109.9 106.2 33.7 -0.2 15.7 88 90 A N E + d 0 137A 2 48,-3.0 50,-2.2 -2,-0.7 -78,-0.1 -0.620 41.5 136.1 -82.9 81.0 35.2 -3.4 14.4 89 91 A N + 0 0 21 -2,-1.6 -1,-0.2 -78,-0.4 -77,-0.2 0.685 22.0 115.4-105.7 -23.1 31.9 -5.4 14.5 90 92 A A + 0 0 21 -3,-0.3 2,-0.3 -72,-0.1 48,-0.1 -0.250 44.9 138.2 -52.0 130.6 31.9 -7.3 11.2 91 93 A G - 0 0 27 25,-0.1 2,-0.3 2,-0.0 18,-0.1 -0.981 39.7-148.6-172.2 159.2 32.1 -11.0 12.0 92 94 A I - 0 0 8 -2,-0.3 2,-0.5 17,-0.2 21,-0.1 -0.987 8.5-151.2-139.8 145.6 30.9 -14.5 11.2 93 95 A M + 0 0 10 97,-0.5 2,-0.7 -2,-0.3 100,-0.1 -0.923 14.2 178.3-123.9 104.8 30.5 -17.6 13.5 94 96 A L - 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