==== 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 30-JAN-07 2OPX . COMPND 2 MOLECULE: ALDEHYDE DEHYDROGENASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI BL21(DE3); . AUTHOR D.FRANCUSKI,M.ROSSOCHA,W.SAENGER . 477 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19195.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 346 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 49 10.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 37 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 1 0.2 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 . 38 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 158 33.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.7 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 0 1 0 1 1 0 3 1 1 0 0 3 0 1 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 3 4 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 . 2 3 2 0 1 0 0 1 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 . 1 3 0 1 0 0 1 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 V 0 0 181 0, 0.0 2,-0.3 0, 0.0 32,-0.0 0.000 360.0 360.0 360.0 115.7 -35.4 41.4 -5.7 2 4 A P - 0 0 26 0, 0.0 32,-0.3 0, 0.0 31,-0.1 -0.531 360.0-112.8 -72.7 132.5 -36.7 37.8 -5.5 3 5 A V E -a 34 0A 81 30,-0.8 32,-2.8 -2,-0.3 2,-0.8 -0.324 17.9-133.8 -64.8 143.7 -38.5 37.1 -2.3 4 6 A Q E -a 35 0A 92 30,-0.2 32,-0.2 32,-0.0 12,-0.1 -0.893 27.5-143.0-101.0 105.5 -36.9 34.7 0.2 5 7 A H - 0 0 21 30,-2.8 2,-0.2 -2,-0.8 11,-0.2 -0.431 6.0-144.4 -75.0 141.6 -39.7 32.4 1.2 6 8 A P - 0 0 29 0, 0.0 9,-0.2 0, 0.0 2,-0.1 -0.632 22.1-111.9 -97.8 160.0 -40.1 31.0 4.8 7 9 A M E -C 14 0B 7 7,-1.6 7,-3.0 -2,-0.2 2,-0.7 -0.494 24.5-125.0 -85.8 162.6 -41.3 27.5 5.6 8 10 A Y E +CD 13 202B 5 194,-2.7 194,-2.7 5,-0.2 2,-0.4 -0.919 41.0 163.9-114.4 108.0 -44.7 27.1 7.4 9 11 A I E > -C 12 0B 16 3,-2.4 3,-0.9 -2,-0.7 192,-0.1 -0.980 57.0 -9.3-131.5 133.4 -44.3 25.1 10.5 10 12 A D T 3 S- 0 0 28 -2,-0.4 187,-0.2 1,-0.2 -1,-0.2 0.921 129.8 -44.6 51.3 53.8 -46.5 24.6 13.5 11 13 A G T 3 S+ 0 0 22 189,-0.5 2,-0.3 185,-0.2 -1,-0.2 0.588 123.7 75.1 72.4 12.6 -49.0 27.3 12.7 12 14 A Q E < S-C 9 0B 118 -3,-0.9 -3,-2.4 2,-0.0 2,-0.4 -1.000 80.1-106.8-155.0 154.6 -46.5 29.9 11.7 13 15 A F E -C 8 0B 61 -2,-0.3 2,-0.5 -5,-0.2 -5,-0.2 -0.655 35.4-159.7 -79.7 133.6 -44.1 31.1 9.0 14 16 A V E -C 7 0B 62 -7,-3.0 -7,-1.6 -2,-0.4 2,-0.1 -0.973 13.9-129.2-120.6 121.5 -40.5 30.5 10.1 15 17 A T - 0 0 81 -2,-0.5 2,-0.2 -9,-0.2 -10,-0.1 -0.420 29.0-111.4 -69.6 140.4 -37.7 32.5 8.4 16 18 A W - 0 0 31 -11,-0.2 -1,-0.1 1,-0.1 -12,-0.0 -0.506 27.8-174.7 -73.1 135.8 -34.8 30.4 7.2 17 19 A R + 0 0 203 -2,-0.2 -1,-0.1 0, 0.0 -2,-0.0 0.404 52.4 102.3-111.5 -0.5 -31.5 30.8 9.1 18 20 A G S S- 0 0 25 2,-0.1 21,-0.1 1,-0.1 -2,-0.0 -0.206 71.4-130.8 -75.6 173.3 -29.4 28.6 6.8 19 21 A D S S+ 0 0 157 19,-0.1 2,-0.3 2,-0.0 -1,-0.1 0.758 79.6 81.7 -97.0 -29.2 -27.0 30.0 4.2 20 22 A A + 0 0 48 18,-0.2 18,-2.0 2,-0.0 2,-0.3 -0.588 54.4 179.7 -85.4 138.7 -28.1 28.0 1.2 21 23 A W E -B 37 0A 75 -2,-0.3 2,-0.5 16,-0.2 -17,-0.0 -0.910 24.7-130.0-132.1 159.1 -31.1 28.8 -1.0 22 24 A I E -B 36 0A 28 14,-3.1 14,-2.1 -2,-0.3 2,-0.3 -0.946 25.8-131.3-110.2 128.2 -32.7 27.3 -4.1 23 25 A D E -B 35 0A 82 -2,-0.5 2,-0.7 12,-0.2 12,-0.2 -0.612 9.9-147.4 -79.2 136.8 -33.4 29.7 -6.9 24 26 A V E -B 34 0A 0 10,-3.0 9,-2.7 -2,-0.3 10,-1.2 -0.934 23.3-163.6-105.0 112.0 -36.9 29.5 -8.4 25 27 A V E -B 32 0A 55 -2,-0.7 7,-0.2 7,-0.2 6,-0.0 -0.803 23.4-118.2-104.4 141.1 -36.5 30.3 -12.1 26 28 A N > - 0 0 10 5,-3.0 4,-3.6 -2,-0.4 3,-0.5 -0.617 20.8-147.2 -73.4 114.4 -39.2 31.3 -14.6 27 29 A P T 4 S+ 0 0 0 0, 0.0 334,-1.5 0, 0.0 299,-0.2 0.674 96.4 47.9 -58.8 -14.8 -39.1 28.5 -17.2 28 30 A A T 4 S+ 0 0 1 62,-0.4 334,-0.1 332,-0.2 286,-0.1 0.797 129.0 17.5 -94.9 -32.3 -40.1 31.1 -19.9 29 31 A T T 4 S- 0 0 36 -3,-0.5 3,-0.1 2,-0.2 331,-0.1 0.518 88.5-131.6-117.2 -10.8 -37.6 33.9 -19.1 30 32 A E < + 0 0 81 -4,-3.6 2,-0.2 1,-0.2 -5,-0.0 0.618 59.5 141.5 66.2 13.4 -35.0 32.1 -16.9 31 33 A A - 0 0 49 -5,-0.3 -5,-3.0 1,-0.1 2,-0.7 -0.575 60.6-111.5 -85.8 149.6 -35.2 34.9 -14.4 32 34 A V E + B 0 25A 55 -7,-0.2 -7,-0.2 -2,-0.2 3,-0.1 -0.729 36.4 175.6 -82.0 116.7 -35.1 34.2 -10.7 33 35 A I E - 0 0 27 -9,-2.7 -30,-0.8 -2,-0.7 2,-0.3 0.736 62.1 -21.3 -93.6 -26.3 -38.5 35.0 -9.3 34 36 A S E -aB 3 24A 1 -10,-1.2 -10,-3.0 -32,-0.3 2,-0.4 -0.972 55.9-124.8-168.4 175.2 -37.9 33.8 -5.8 35 37 A R E -aB 4 23A 72 -32,-2.8 -30,-2.8 -2,-0.3 -12,-0.2 -0.998 15.8-164.6-137.0 139.4 -35.7 31.8 -3.5 36 38 A I E - B 0 22A 1 -14,-2.1 -14,-3.1 -2,-0.4 -2,-0.0 -0.880 36.5 -88.8-120.3 155.7 -36.7 29.1 -1.0 37 39 A P E - B 0 21A 0 0, 0.0 2,-1.9 0, 0.0 -16,-0.2 -0.260 28.6-125.1 -60.8 145.9 -34.6 27.6 1.8 38 40 A D - 0 0 28 -18,-2.0 167,-0.2 167,-0.1 -18,-0.2 -0.554 48.6-154.0 -88.8 68.0 -32.4 24.6 1.0 39 41 A G - 0 0 0 -2,-1.9 167,-0.5 165,-0.8 171,-0.4 0.089 8.1-141.2 -45.8 154.1 -34.1 22.9 3.8 40 42 A Q >> - 0 0 96 169,-0.1 4,-1.3 165,-0.1 3,-1.0 -0.714 30.8-101.5-114.3 166.5 -32.6 20.1 5.8 41 43 A A H 3> S+ 0 0 28 1,-0.3 4,-2.3 -2,-0.2 3,-0.5 0.881 121.3 64.6 -53.7 -38.7 -34.1 16.9 7.2 42 44 A E H 3> S+ 0 0 102 1,-0.3 4,-2.2 2,-0.2 -1,-0.3 0.886 99.1 51.6 -52.6 -42.4 -34.2 18.7 10.6 43 45 A D H <> S+ 0 0 18 -3,-1.0 4,-1.5 1,-0.2 -1,-0.3 0.849 108.9 50.6 -65.1 -34.2 -36.7 21.2 9.2 44 46 A A H X S+ 0 0 0 -4,-1.3 4,-2.5 -3,-0.5 -1,-0.2 0.860 108.0 53.6 -71.6 -35.2 -38.9 18.3 8.0 45 47 A R H X S+ 0 0 117 -4,-2.3 4,-3.5 2,-0.2 5,-0.2 0.921 105.0 53.0 -64.8 -45.2 -38.7 16.7 11.5 46 48 A K H X S+ 0 0 111 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.918 113.0 45.1 -55.8 -44.6 -39.9 19.9 13.2 47 49 A A H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.903 113.1 50.0 -66.2 -42.6 -42.9 20.0 10.9 48 50 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.919 111.2 49.5 -63.2 -42.0 -43.5 16.3 11.4 49 51 A D H X S+ 0 0 49 -4,-3.5 4,-2.3 2,-0.2 -2,-0.2 0.894 111.6 47.9 -63.4 -41.7 -43.3 16.8 15.2 50 52 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.893 111.0 52.6 -65.1 -38.0 -45.8 19.7 15.0 51 53 A A H X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.882 109.2 49.7 -64.1 -38.7 -48.0 17.5 12.8 52 54 A E H < S+ 0 0 84 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.895 109.1 51.1 -68.4 -41.5 -47.8 14.7 15.4 53 55 A R H X S+ 0 0 142 -4,-2.3 4,-0.5 1,-0.2 -2,-0.2 0.922 114.3 43.2 -61.4 -45.3 -48.7 17.1 18.3 54 56 A A H X S+ 0 0 17 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.782 95.1 81.1 -71.9 -29.7 -51.8 18.5 16.5 55 57 A Q H X S+ 0 0 26 -4,-1.6 4,-3.1 1,-0.2 5,-0.3 0.876 87.7 51.2 -47.4 -55.0 -53.1 15.2 15.2 56 58 A P H > S+ 0 0 77 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.931 116.0 40.3 -51.9 -52.5 -54.9 13.9 18.3 57 59 A E H X S+ 0 0 150 -4,-0.5 4,-0.6 1,-0.2 -2,-0.2 0.777 115.0 54.3 -69.5 -24.6 -56.9 17.1 18.9 58 60 A W H >< S+ 0 0 4 -4,-2.0 3,-0.7 2,-0.2 -1,-0.2 0.919 110.2 44.1 -74.3 -44.2 -57.5 17.4 15.1 59 61 A E H 3< S+ 0 0 59 -4,-3.1 -2,-0.2 109,-0.3 -1,-0.2 0.768 105.6 64.3 -71.3 -23.2 -58.9 13.9 14.7 60 62 A A H 3< S+ 0 0 67 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.2 0.761 83.7 95.0 -70.9 -23.7 -61.0 14.5 17.9 61 63 A L S << S- 0 0 46 -3,-0.7 5,-0.1 -4,-0.6 -3,-0.0 -0.374 93.9 -99.0 -66.2 145.7 -62.8 17.3 16.1 62 64 A P >> - 0 0 68 0, 0.0 3,-1.4 0, 0.0 4,-1.3 -0.381 33.9-116.4 -63.3 148.1 -66.1 16.2 14.5 63 65 A A H 3> S+ 0 0 20 1,-0.3 4,-2.7 2,-0.2 3,-0.4 0.888 114.5 59.9 -54.5 -41.0 -65.6 15.6 10.8 64 66 A I H 3> S+ 0 0 47 1,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.788 103.5 52.0 -59.4 -27.8 -68.0 18.4 9.8 65 67 A E H <> S+ 0 0 91 -3,-1.4 4,-1.3 2,-0.2 -1,-0.3 0.827 107.9 49.7 -78.3 -32.8 -65.7 20.8 11.7 66 68 A R H X S+ 0 0 6 -4,-1.3 4,-1.7 -3,-0.4 3,-0.4 0.928 111.2 50.9 -68.5 -41.6 -62.6 19.7 9.9 67 69 A A H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.3 -2,-0.2 0.906 104.0 57.9 -58.5 -43.7 -64.6 20.1 6.6 68 70 A S H X S+ 0 0 56 -4,-1.7 4,-1.3 1,-0.2 -1,-0.3 0.862 105.5 50.8 -55.5 -37.3 -65.5 23.6 7.8 69 71 A W H X S+ 0 0 49 -4,-1.3 4,-1.4 -3,-0.4 -1,-0.2 0.877 107.8 52.2 -69.0 -38.4 -61.8 24.3 8.0 70 72 A L H X S+ 0 0 0 -4,-1.7 4,-2.5 1,-0.2 3,-0.3 0.926 106.9 53.1 -63.0 -44.5 -61.3 23.0 4.4 71 73 A R H X S+ 0 0 96 -4,-2.6 4,-2.5 1,-0.3 -1,-0.2 0.830 104.1 55.6 -61.7 -32.9 -64.0 25.3 3.1 72 74 A K H X S+ 0 0 94 -4,-1.3 4,-1.7 -5,-0.2 -1,-0.3 0.890 109.8 47.9 -66.8 -35.8 -62.4 28.3 4.7 73 75 A I H X S+ 0 0 0 -4,-1.4 4,-2.2 -3,-0.3 -2,-0.2 0.933 111.2 48.1 -70.4 -45.5 -59.3 27.4 2.8 74 76 A S H X S+ 0 0 1 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.932 111.9 50.0 -61.2 -44.0 -61.0 26.9 -0.6 75 77 A A H X S+ 0 0 38 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.888 109.2 53.5 -60.2 -37.2 -62.9 30.2 -0.1 76 78 A G H X S+ 0 0 1 -4,-1.7 4,-0.8 -5,-0.2 -1,-0.2 0.892 106.9 51.9 -63.3 -39.8 -59.5 31.7 0.6 77 79 A I H >< S+ 0 0 0 -4,-2.2 3,-1.3 1,-0.2 7,-0.2 0.952 107.6 51.3 -60.4 -52.6 -58.1 30.3 -2.6 78 80 A R H >< S+ 0 0 100 -4,-2.5 3,-1.0 1,-0.3 4,-0.3 0.835 103.6 57.8 -56.0 -36.5 -61.0 31.8 -4.7 79 81 A E H 3< S+ 0 0 141 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.739 120.5 29.9 -67.4 -22.2 -60.4 35.3 -3.2 80 82 A R T S+ 0 0 27 -3,-1.0 4,-3.4 1,-0.2 5,-0.2 0.885 75.2 49.3 -48.3 -51.3 -57.4 33.0 -7.5 82 84 A T H > S+ 0 0 120 -4,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.948 113.8 46.5 -57.3 -48.7 -56.0 35.5 -10.0 83 85 A E H > S+ 0 0 100 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.916 114.5 46.8 -60.3 -43.6 -52.9 36.0 -7.9 84 86 A I H X S+ 0 0 0 -4,-2.9 4,-2.2 -7,-0.2 3,-0.3 0.940 110.9 53.1 -63.3 -46.7 -52.4 32.3 -7.4 85 87 A S H X S+ 0 0 10 -4,-3.4 4,-2.7 1,-0.2 5,-0.2 0.932 105.7 53.7 -51.3 -51.5 -52.9 31.7 -11.1 86 88 A A H X S+ 0 0 58 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.849 107.7 50.9 -54.1 -38.8 -50.2 34.2 -11.9 87 89 A L H X>S+ 0 0 36 -4,-1.5 4,-2.6 -3,-0.3 5,-0.5 0.918 109.6 49.6 -66.9 -42.6 -47.8 32.5 -9.6 88 90 A I H X>S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 5,-0.7 0.943 112.0 48.7 -60.0 -48.3 -48.5 29.1 -11.3 89 91 A V H X5S+ 0 0 8 -4,-2.7 4,-1.4 3,-0.2 -1,-0.2 0.916 113.8 47.7 -55.9 -47.7 -48.0 30.7 -14.7 90 92 A E H <5S+ 0 0 68 -4,-2.4 -62,-0.4 -5,-0.2 -2,-0.2 0.956 126.4 22.2 -60.9 -58.7 -44.7 32.3 -13.6 91 93 A E H <5S+ 0 0 1 -4,-2.6 -2,-0.2 -65,-0.2 -3,-0.2 0.802 129.9 44.4 -83.9 -30.5 -42.9 29.3 -11.9 92 94 A G H <> - 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