==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 11-JAN-11 2Y52 . COMPND 2 MOLECULE: ALDEHYDE DEHYDROGENASE (BOX PATHWAY); . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA XENOVORANS LB400; . AUTHOR J.BAINS,R.LEON,K.G.TEMKE,M.J.BOULANGER . 1045 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35742.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 758 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 125 12.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 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 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 . 69 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 134 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 304 29.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.3 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 3 0 0 0 7 2 0 2 6 0 2 4 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 2 6 8 6 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 PARALLEL BRIDGES PER LADDER . 2 2 2 4 2 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 . 2 2 0 0 0 2 0 0 1 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 0 A H 0 0 217 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 109.1 -2.2 10.0 47.2 2 1 A M - 0 0 125 1,-0.2 3,-0.1 0, 0.0 33,-0.0 0.558 360.0-171.4-139.9 147.5 -1.3 10.9 44.6 3 2 A T - 0 0 39 1,-0.2 -1,-0.2 31,-0.1 31,-0.2 -0.225 64.4 -66.4 -66.5 166.4 1.4 11.0 41.9 4 3 A E E -a 34 0A 110 29,-0.5 31,-3.1 1,-0.1 2,-0.8 -0.332 40.7-141.3 -59.8 125.2 1.0 13.4 38.9 5 4 A L E -a 35 0A 36 29,-0.2 2,-0.2 -3,-0.1 31,-0.2 -0.808 22.2-136.9 -83.8 112.6 -1.9 12.8 36.5 6 5 A L - 0 0 2 29,-3.0 31,-0.5 -2,-0.8 11,-0.4 -0.522 18.6-133.1 -71.6 133.2 -0.5 13.5 33.0 7 6 A K - 0 0 101 -2,-0.2 9,-0.2 9,-0.1 2,-0.2 -0.514 11.8-121.3 -81.5 155.7 -3.0 15.5 30.9 8 7 A N E -C 15 0B 0 7,-2.6 7,-2.0 -2,-0.2 2,-0.6 -0.572 15.2-134.9 -85.8 154.4 -3.9 14.8 27.3 9 8 A H E +CD 14 212B 13 203,-1.9 203,-1.5 5,-0.2 2,-0.3 -0.895 44.2 150.6-114.0 105.7 -3.3 17.4 24.5 10 9 A V E > +C 13 0B 10 3,-2.3 3,-2.5 -2,-0.6 36,-0.1 -0.973 59.5 4.1-140.6 138.8 -6.5 17.5 22.4 11 10 A A T 3 S- 0 0 9 35,-0.4 -1,-0.2 -2,-0.3 3,-0.1 0.866 130.0 -60.1 54.1 40.7 -8.3 20.1 20.3 12 11 A G T 3 S+ 0 0 31 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.613 119.6 97.9 63.9 14.7 -5.3 22.4 21.1 13 12 A Q E < S-C 10 0B 91 -3,-2.5 -3,-2.3 2,-0.0 2,-0.6 -0.933 75.4-117.6-130.1 156.3 -5.9 22.2 25.0 14 13 A W E +C 9 0B 77 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.850 40.5 175.9 -92.7 121.8 -4.5 20.2 28.0 15 14 A I E -C 8 0B 60 -7,-2.0 -7,-2.6 -2,-0.6 2,-0.2 -0.995 23.2-138.3-132.4 121.9 -7.4 18.2 29.5 16 15 A A - 0 0 41 -2,-0.4 -9,-0.1 -9,-0.2 2,-0.1 -0.558 21.7-122.8 -71.2 143.2 -7.2 15.7 32.3 17 16 A G - 0 0 5 20,-0.7 23,-0.2 -11,-0.4 21,-0.1 -0.467 34.8-112.0 -73.5 158.1 -9.2 12.4 32.0 18 17 A T S S+ 0 0 91 21,-1.7 21,-0.4 -2,-0.1 3,-0.3 -0.318 70.4 32.3 -84.8 173.1 -11.6 11.8 34.9 19 18 A G S S- 0 0 61 1,-0.2 -2,-0.0 -2,-0.1 20,-0.0 -0.122 106.4 -44.0 80.2-172.6 -11.4 9.2 37.6 20 19 A A S S- 0 0 80 1,-0.1 -1,-0.2 3,-0.0 17,-0.0 0.747 74.6-148.2 -68.5 -32.0 -8.5 7.6 39.4 21 20 A G - 0 0 31 -3,-0.3 2,-0.5 14,-0.1 16,-0.2 -0.104 23.7 -75.7 84.6 170.8 -6.4 6.9 36.4 22 21 A I E -B 36 0A 91 14,-2.6 14,-2.0 164,-0.0 2,-0.3 -0.953 47.0-127.0-112.5 128.1 -3.9 4.0 35.8 23 22 A T E -B 35 0A 69 -2,-0.5 2,-0.4 12,-0.2 12,-0.2 -0.519 11.0-149.0 -79.9 132.4 -0.6 4.2 37.6 24 23 A L E -B 34 0A 2 10,-3.4 9,-3.1 -2,-0.3 10,-0.7 -0.840 23.3-166.7 -92.6 141.4 2.7 3.8 35.9 25 24 A T E -B 32 0A 61 -2,-0.4 7,-0.2 162,-0.3 6,-0.1 -0.873 29.0-102.3-132.1 158.6 5.5 2.2 38.0 26 25 A D > - 0 0 4 5,-2.4 4,-1.9 -2,-0.3 65,-0.2 -0.670 29.1-146.2 -78.3 125.2 9.3 1.7 38.0 27 26 A P T 4 S+ 0 0 5 0, 0.0 352,-2.1 0, 0.0 312,-0.2 0.558 94.1 41.4 -78.9 -5.2 9.8 -1.9 36.9 28 27 A V T 4 S+ 0 0 3 62,-0.3 346,-0.4 350,-0.3 349,-0.1 0.830 128.7 23.0 -96.6 -51.7 12.9 -2.3 39.1 29 28 A T T 4 S- 0 0 53 61,-0.2 349,-0.1 2,-0.1 61,-0.0 0.622 91.9-129.4 -97.5 -18.2 11.9 -0.6 42.4 30 29 A G < + 0 0 46 -4,-1.9 2,-0.1 1,-0.3 348,-0.0 0.470 51.9 155.5 79.4 4.7 8.1 -0.8 42.2 31 30 A V - 0 0 79 -6,-0.1 -5,-2.4 1,-0.1 2,-0.4 -0.358 49.1-116.3 -59.6 137.1 7.8 3.0 42.9 32 31 A A E + B 0 25A 52 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.669 39.4 174.1 -78.2 127.2 4.6 4.7 41.6 33 32 A L E - 0 0 30 -9,-3.1 -29,-0.5 1,-0.4 2,-0.3 0.889 49.6 -25.9-101.5 -62.0 5.7 7.3 39.0 34 33 A V E -aB 4 24A 2 -10,-0.7 -10,-3.4 -31,-0.2 -1,-0.4 -0.916 54.5-127.1-149.5 168.3 2.7 9.1 37.2 35 34 A R E -aB 5 23A 31 -31,-3.1 -29,-3.0 -2,-0.3 2,-0.3 -0.903 16.1-160.0-122.9 151.6 -0.9 8.3 36.3 36 35 A V E + B 0 22A 0 -14,-2.0 -14,-2.6 -2,-0.3 2,-0.3 -0.918 11.9 170.9-126.4 154.0 -2.8 8.5 33.0 37 36 A S + 0 0 5 -31,-0.5 -20,-0.7 177,-0.5 177,-0.2 -0.855 22.1 177.7-161.1 131.0 -6.5 8.7 32.1 38 37 A S > + 0 0 15 -2,-0.3 3,-1.7 175,-0.1 177,-0.1 0.219 41.7 141.3-105.1 2.6 -8.4 9.3 28.8 39 38 A E T 3 S+ 0 0 99 -21,-0.4 -21,-1.7 1,-0.2 -2,-0.0 -0.246 70.5 3.1 -57.9 131.4 -11.8 9.0 30.6 40 39 A G T 3 S+ 0 0 76 1,-0.2 -1,-0.2 -23,-0.2 2,-0.1 0.553 85.1 153.1 75.1 11.1 -14.5 11.4 29.4 41 40 A L < - 0 0 24 -3,-1.7 2,-1.3 1,-0.1 -1,-0.2 -0.449 52.2-119.6 -70.4 148.4 -12.5 13.1 26.6 42 41 A D > + 0 0 98 1,-0.2 4,-1.8 -2,-0.1 5,-0.1 -0.745 36.3 177.7 -85.3 92.6 -14.5 14.5 23.6 43 42 A L H > S+ 0 0 30 -2,-1.3 4,-3.0 2,-0.2 5,-0.3 0.881 73.1 59.6 -70.5 -36.2 -13.0 12.4 20.9 44 43 A A H > S+ 0 0 49 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.938 112.1 41.4 -53.8 -46.9 -15.2 13.8 18.0 45 44 A R H > S+ 0 0 122 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.849 111.3 54.7 -71.9 -37.3 -13.8 17.2 18.8 46 45 A A H X S+ 0 0 3 -4,-1.8 4,-1.8 2,-0.2 -35,-0.4 0.964 115.0 40.7 -61.5 -47.1 -10.2 16.0 19.3 47 46 A F H X S+ 0 0 0 -4,-3.0 4,-2.8 2,-0.2 -2,-0.2 0.923 115.7 50.0 -66.8 -42.3 -10.2 14.4 15.8 48 47 A S H X S+ 0 0 37 -4,-2.3 4,-2.8 -5,-0.3 5,-0.5 0.939 109.4 50.8 -66.2 -43.3 -12.1 17.2 14.1 49 48 A F H <>S+ 0 0 43 -4,-2.6 5,-2.5 1,-0.2 4,-0.4 0.917 113.9 43.9 -65.4 -40.4 -9.8 19.9 15.5 50 49 A A H <>S+ 0 0 0 -4,-1.8 5,-1.4 -5,-0.3 -1,-0.2 0.946 117.4 46.4 -64.5 -45.3 -6.6 18.1 14.3 51 50 A R H <5S+ 0 0 38 -4,-2.8 4,-0.2 3,-0.2 -2,-0.2 0.933 127.5 23.8 -60.8 -52.7 -8.2 17.3 10.9 52 51 A E T X5S+ 0 0 122 -4,-2.8 4,-2.1 -5,-0.2 5,-0.3 0.983 134.5 28.8 -83.5 -70.0 -9.6 20.7 10.1 53 52 A D H >5S+ 0 0 82 -5,-0.5 4,-1.6 -4,-0.4 -3,-0.2 0.935 128.0 41.8 -63.2 -48.5 -7.5 23.3 12.2 54 53 A G H >< S+ 0 0 2 -4,-2.6 3,-1.0 1,-0.2 -1,-0.2 0.915 110.9 52.5 -68.8 -39.7 0.3 22.4 8.2 59 58 A R H 3< S+ 0 0 52 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.783 99.5 66.2 -66.9 -25.3 -0.6 22.4 4.4 60 59 A A H 3< S+ 0 0 68 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.802 94.4 73.1 -61.6 -29.6 -0.3 26.2 4.4 61 60 A L S << S- 0 0 24 -3,-1.0 2,-0.1 -4,-0.7 62,-0.0 -0.453 86.5-118.8 -84.0 151.5 3.4 25.7 5.1 62 61 A T > - 0 0 8 -2,-0.1 4,-2.4 1,-0.1 62,-0.2 -0.470 29.3-105.8 -76.6 166.0 5.9 24.5 2.5 63 62 A Y H > S+ 0 0 0 60,-1.8 4,-2.4 58,-0.4 5,-0.2 0.927 124.2 49.4 -56.0 -47.3 8.0 21.2 2.9 64 63 A A H > S+ 0 0 16 57,-2.0 4,-2.0 59,-0.2 -1,-0.2 0.905 110.2 50.0 -62.2 -38.0 11.1 23.3 3.6 65 64 A Q H > S+ 0 0 77 56,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.907 112.8 47.4 -61.3 -44.9 9.2 25.4 6.3 66 65 A R H X S+ 0 0 5 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.907 109.4 52.7 -63.9 -40.0 8.0 22.2 7.9 67 66 A A H X S+ 0 0 3 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.866 105.0 56.9 -64.1 -33.8 11.5 20.8 7.9 68 67 A A H X S+ 0 0 52 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.883 105.5 50.2 -65.0 -38.4 12.7 24.0 9.6 69 68 A R H X S+ 0 0 77 -4,-1.6 4,-2.2 2,-0.2 3,-0.2 0.944 107.6 53.7 -63.8 -43.0 10.2 23.4 12.4 70 69 A L H X S+ 0 0 1 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.889 106.4 52.8 -56.9 -42.0 11.5 19.7 12.7 71 70 A A H X S+ 0 0 41 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.884 107.9 51.0 -61.2 -38.2 15.1 21.1 13.1 72 71 A D H X S+ 0 0 81 -4,-1.7 4,-2.1 -3,-0.2 -2,-0.2 0.845 108.0 51.9 -69.0 -34.1 13.9 23.4 15.9 73 72 A I H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.3 0.936 106.8 55.1 -62.6 -43.5 12.3 20.3 17.6 74 73 A V H X S+ 0 0 21 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.949 108.7 46.8 -54.3 -53.8 15.7 18.5 17.3 75 74 A K H X S+ 0 0 153 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.891 113.0 50.2 -59.3 -39.3 17.4 21.4 19.1 76 75 A L H X S+ 0 0 31 -4,-2.1 4,-1.1 2,-0.2 -1,-0.2 0.891 111.8 45.4 -60.0 -49.2 14.7 21.4 21.9 77 76 A L H < S+ 0 0 0 -4,-2.7 3,-0.5 1,-0.2 4,-0.3 0.898 110.3 55.5 -67.8 -38.7 14.8 17.6 22.5 78 77 A Q H >< S+ 0 0 95 -4,-2.6 3,-1.4 -5,-0.3 4,-0.2 0.938 107.1 49.8 -59.7 -43.3 18.6 17.7 22.6 79 78 A A H 3< S+ 0 0 87 -4,-1.9 3,-0.3 1,-0.3 -1,-0.3 0.749 112.8 48.6 -66.3 -24.8 18.6 20.4 25.3 80 79 A K T >X S+ 0 0 76 -4,-1.1 4,-1.6 -3,-0.5 3,-1.0 0.297 73.7 111.7 -98.1 12.5 16.2 18.3 27.3 81 80 A R H <> S+ 0 0 57 -3,-1.4 4,-2.8 -4,-0.3 5,-0.2 0.840 70.5 63.0 -59.0 -31.0 18.0 14.9 27.2 82 81 A G H 3> S+ 0 0 58 -3,-0.3 4,-1.5 1,-0.3 -1,-0.3 0.895 105.6 45.4 -61.2 -39.0 18.8 15.0 30.9 83 82 A D H <> S+ 0 0 73 -3,-1.0 4,-2.1 2,-0.2 -1,-0.3 0.864 112.2 53.2 -68.6 -35.8 15.1 14.9 31.8 84 83 A Y H X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 -2,-0.2 0.946 105.8 50.9 -71.7 -40.7 14.5 12.2 29.2 85 84 A Y H X S+ 0 0 10 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.876 108.8 52.0 -58.6 -41.5 17.2 9.9 30.6 86 85 A A H X S+ 0 0 64 -4,-1.5 4,-1.9 -5,-0.2 -1,-0.2 0.883 110.7 48.3 -62.2 -42.6 15.8 10.2 34.1 87 86 A I H X>S+ 0 0 6 -4,-2.1 4,-3.4 2,-0.2 5,-0.5 0.913 112.1 50.2 -63.1 -43.0 12.3 9.3 32.9 88 87 A A H X>S+ 0 0 6 -4,-2.6 4,-2.1 2,-0.2 5,-1.2 0.947 108.4 51.1 -62.4 -43.2 13.7 6.3 31.0 89 88 A T H X5S+ 0 0 30 -4,-2.4 4,-0.9 1,-0.2 -1,-0.2 0.953 119.3 37.1 -58.4 -45.7 15.7 4.9 34.0 90 89 A A H <5S+ 0 0 14 -4,-1.9 -62,-0.3 1,-0.2 -2,-0.2 0.902 125.4 33.8 -77.3 -47.6 12.6 5.1 36.2 91 90 A N H <5S+ 0 0 2 -4,-3.4 -3,-0.2 -5,-0.2 -1,-0.2 0.802 131.5 27.4 -81.6 -32.6 9.8 4.1 33.9 92 91 A S H < - 0 0 13 -2,-0.3 4,-2.8 240,-0.1 5,-0.3 -0.186 40.4-101.9 -55.5 159.3 20.8 1.1 31.3 96 95 A R H > S+ 0 0 140 233,-0.4 4,-1.7 1,-0.2 -1,-0.1 0.934 123.6 50.5 -52.6 -45.4 22.0 4.4 30.0 97 96 A N H > S+ 0 0 130 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.902 112.3 45.7 -63.9 -39.3 23.3 2.8 26.8 98 97 A D H >> S+ 0 0 14 1,-0.2 4,-0.7 2,-0.2 3,-0.7 0.900 108.9 55.9 -76.0 -33.6 20.0 1.0 26.1 99 98 A S H >X S+ 0 0 2 -4,-2.8 4,-2.8 1,-0.2 3,-0.7 0.851 99.6 62.4 -56.1 -38.3 17.9 4.2 26.9 100 99 A A H 3X>S+ 0 0 25 -4,-1.7 5,-1.6 -5,-0.3 4,-1.0 0.854 90.7 65.1 -61.4 -30.1 20.0 5.9 24.2 101 100 A V H <<5S+ 0 0 43 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.2 0.879 114.5 32.6 -59.1 -33.5 18.6 3.5 21.6 102 101 A D H < S+ 0 0 34 -4,-2.2 3,-0.7 1,-0.2 4,-0.4 0.904 110.4 53.2 -56.5 -47.3 15.9 15.5 3.9 117 116 A G H >< S+ 0 0 0 -4,-2.8 3,-1.3 1,-0.2 4,-0.4 0.819 98.2 63.3 -67.6 -29.0 12.9 17.9 4.1 118 117 A A H >< S+ 0 0 62 -4,-1.4 3,-0.9 1,-0.2 -1,-0.2 0.845 99.2 56.2 -59.3 -34.1 15.1 21.0 3.7 119 118 A S T << S+ 0 0 93 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.597 92.0 72.0 -70.3 -13.1 16.1 19.7 0.2 120 119 A L T < S- 0 0 32 -3,-1.3 -1,-0.2 -4,-0.4 3,-0.2 0.627 91.0-160.6 -84.3 -17.1 12.4 19.5 -0.9 121 120 A G < - 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