==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 15-AUG-09 3IOY . COMPND 2 MOLECULE: SHORT-CHAIN DEHYDROGENASE/REDUCTASE SDR; . SOURCE 2 ORGANISM_SCIENTIFIC: NOVOSPHINGOBIUM AROMATICIVORANS DSM . AUTHOR U.A.RAMAGOPAL,C.MORANO,S.K.BURLEY,S.C.ALMO,NEW YORK SGX . 547 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21043.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 428 78.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 69 12.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 40 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 237 43.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 3.1 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 1 3 1 3 3 1 0 0 0 2 0 2 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 0 4 5 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 L 0 0 53 0, 0.0 2,-0.5 0, 0.0 141,-0.1 0.000 360.0 360.0 360.0 98.9 41.6 25.2 63.2 2 2 A K - 0 0 80 1,-0.1 218,-0.0 2,-0.0 0, 0.0 -0.814 360.0 -5.5 -96.0 128.2 41.3 26.4 66.8 3 3 A D - 0 0 106 -2,-0.5 -1,-0.1 1,-0.1 27,-0.1 0.800 48.4-153.8 60.2 129.0 38.6 29.0 67.6 4 4 A F > + 0 0 6 25,-0.3 3,-2.1 -3,-0.1 -1,-0.1 0.644 57.6 118.1 -99.8 -19.6 36.5 30.8 65.0 5 5 A A T 3 S+ 0 0 60 1,-0.3 26,-0.2 26,-0.1 25,-0.1 -0.181 81.8 12.0 -54.9 134.3 35.9 33.9 67.1 6 6 A G T 3 S+ 0 0 66 24,-1.4 2,-0.3 1,-0.3 -1,-0.3 0.518 98.3 125.7 73.7 5.1 37.3 37.1 65.5 7 7 A R < - 0 0 28 -3,-2.1 25,-2.3 23,-0.2 2,-0.5 -0.691 54.8-136.1 -90.2 149.6 37.9 35.4 62.2 8 8 A T E -ab 32 86A 4 77,-0.6 79,-2.0 -2,-0.3 80,-1.6 -0.916 19.5-165.2-107.7 131.0 36.4 36.8 59.0 9 9 A A E -ab 33 88A 0 23,-3.2 25,-3.1 -2,-0.5 2,-0.4 -0.883 10.7-157.7-117.1 148.7 34.8 34.5 56.4 10 10 A F E -ab 34 89A 0 78,-2.5 80,-2.7 -2,-0.3 2,-0.5 -0.992 12.7-172.0-126.1 119.8 33.8 35.0 52.8 11 11 A V E > -ab 35 90A 0 23,-2.6 25,-3.0 -2,-0.4 3,-0.7 -0.962 9.7-153.2-122.7 116.9 31.1 32.7 51.3 12 12 A T E 3 S+a 36 0A 2 78,-2.7 80,-0.3 -2,-0.5 25,-0.2 -0.607 88.4 21.9 -89.6 152.0 30.2 32.7 47.6 13 13 A G T > S+ 0 0 15 23,-1.3 3,-0.5 -2,-0.2 6,-0.4 0.863 87.7 146.2 56.0 35.6 26.7 31.7 46.7 14 14 A G T < + 0 0 0 22,-1.7 9,-0.2 -3,-0.7 23,-0.1 0.503 41.0 83.3 -81.9 -4.6 26.1 32.7 50.3 15 15 A A T 3 S- 0 0 6 21,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.786 104.1 -23.8 -80.2 -30.1 22.6 34.0 49.8 16 16 A N S X S+ 0 0 85 -3,-0.5 3,-1.1 30,-0.0 4,-0.1 -0.933 101.6 41.8-160.0-168.6 20.7 30.7 50.0 17 17 A G T >> S- 0 0 37 -2,-0.3 4,-1.4 1,-0.3 3,-0.5 -0.298 124.5 -13.4 61.5-144.1 20.9 26.9 49.7 18 18 A V H 3> S+ 0 0 18 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.881 137.8 63.4 -51.6 -37.4 24.0 25.3 51.1 19 19 A G H <> S+ 0 0 0 -3,-1.1 4,-2.4 -6,-0.4 -1,-0.2 0.869 98.8 48.0 -60.1 -46.0 25.5 28.8 51.3 20 20 A I H <> S+ 0 0 20 -3,-0.5 4,-2.8 1,-0.2 -1,-0.2 0.880 110.9 54.0 -68.3 -33.6 23.1 30.4 53.8 21 21 A G H X S+ 0 0 0 -4,-1.4 4,-2.0 2,-0.2 -2,-0.2 0.894 108.8 48.2 -62.6 -43.2 23.5 27.3 56.0 22 22 A L H X S+ 0 0 4 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.952 112.6 48.5 -62.1 -48.6 27.3 27.8 55.9 23 23 A V H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.934 111.8 49.1 -55.8 -50.6 27.0 31.5 56.7 24 24 A R H X S+ 0 0 48 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.884 113.2 46.2 -58.3 -41.4 24.6 30.9 59.6 25 25 A Q H X S+ 0 0 33 -4,-2.0 4,-0.6 2,-0.2 -1,-0.2 0.837 111.5 50.6 -75.3 -35.1 26.8 28.2 61.2 26 26 A L H ><>S+ 0 0 2 -4,-2.3 5,-2.1 2,-0.2 3,-0.6 0.883 110.7 50.3 -64.5 -41.8 29.9 30.3 60.8 27 27 A L H ><5S+ 0 0 16 -4,-2.4 3,-2.9 1,-0.2 -2,-0.2 0.950 105.6 56.3 -58.8 -51.5 28.0 33.2 62.5 28 28 A N H 3<5S+ 0 0 118 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.656 104.1 55.1 -54.2 -20.0 27.0 30.7 65.3 29 29 A Q T <<5S- 0 0 58 -3,-0.6 -25,-0.3 -4,-0.6 -1,-0.3 0.348 126.7-101.6 -91.4 2.8 30.8 30.1 65.7 30 30 A G T < 5S+ 0 0 42 -3,-2.9 -24,-1.4 1,-0.3 2,-0.2 0.696 73.2 144.8 85.2 20.2 31.4 33.9 66.2 31 31 A C < - 0 0 1 -5,-2.1 2,-0.5 -26,-0.2 -1,-0.3 -0.594 52.0-127.8 -85.8 152.5 32.8 34.7 62.7 32 32 A K E -a 8 0A 81 -25,-2.3 -23,-3.2 -2,-0.2 2,-0.4 -0.862 37.9-161.0 -87.2 131.6 32.2 37.9 60.8 33 33 A V E -ac 9 59A 0 25,-2.6 27,-1.7 -2,-0.5 2,-0.5 -0.966 19.6-155.7-125.3 136.0 30.9 36.7 57.5 34 34 A A E -ac 10 60A 0 -25,-3.1 -23,-2.6 -2,-0.4 2,-0.6 -0.946 15.7-146.6-102.4 122.6 30.6 38.4 54.0 35 35 A I E -ac 11 61A 0 25,-3.0 27,-2.5 -2,-0.5 2,-0.5 -0.807 15.8-168.1 -84.8 119.9 27.9 36.9 51.7 36 36 A A E +ac 12 62A 0 -25,-3.0 -22,-1.7 -2,-0.6 -23,-1.3 -0.941 19.3 151.5-111.4 129.2 29.0 37.1 48.1 37 37 A D E - c 0 63A 19 25,-1.6 27,-3.0 -2,-0.5 6,-0.0 -0.990 51.6-121.5-157.4 157.5 26.5 36.4 45.4 38 38 A I S S+ 0 0 91 -2,-0.3 2,-0.5 25,-0.2 -1,-0.1 0.813 95.6 61.2 -71.3 -34.6 25.6 37.2 41.8 39 39 A R > - 0 0 129 1,-0.1 4,-1.7 25,-0.1 5,-0.1 -0.858 62.4-158.4-104.9 123.6 22.1 38.7 42.6 40 40 A Q H > S+ 0 0 87 -2,-0.5 4,-2.7 1,-0.2 5,-0.2 0.890 95.7 58.8 -59.6 -39.7 21.8 41.8 44.8 41 41 A D H > S+ 0 0 114 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.890 105.2 47.0 -57.6 -47.8 18.1 40.9 45.5 42 42 A S H > S+ 0 0 25 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.891 112.4 51.7 -60.8 -41.4 19.1 37.5 47.0 43 43 A I H X S+ 0 0 0 -4,-1.7 4,-3.0 2,-0.2 5,-0.2 0.934 107.5 51.3 -61.2 -47.9 21.8 39.1 49.1 44 44 A D H X S+ 0 0 87 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.874 111.6 47.4 -58.5 -39.6 19.3 41.8 50.5 45 45 A K H X S+ 0 0 139 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.820 111.9 50.0 -71.4 -32.8 16.8 39.1 51.5 46 46 A A H X S+ 0 0 3 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.939 113.4 46.1 -70.1 -45.7 19.5 37.0 53.2 47 47 A L H X S+ 0 0 40 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.898 109.3 56.7 -60.6 -42.2 20.8 40.0 55.1 48 48 A A H X S+ 0 0 58 -4,-2.3 4,-1.7 -5,-0.2 -1,-0.2 0.912 112.3 39.8 -54.5 -47.2 17.2 40.9 56.0 49 49 A T H X S+ 0 0 66 -4,-1.7 4,-0.9 2,-0.2 -1,-0.2 0.778 113.1 52.9 -83.8 -26.8 16.5 37.5 57.7 50 50 A L H X>S+ 0 0 0 -4,-2.1 5,-2.4 2,-0.2 4,-0.6 0.845 109.5 51.3 -69.6 -34.9 19.9 37.2 59.3 51 51 A E H ><5S+ 0 0 116 -4,-2.3 3,-0.8 4,-0.2 5,-0.3 0.899 108.0 51.9 -63.5 -42.7 19.3 40.7 60.9 52 52 A A H 3<5S+ 0 0 87 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.758 106.2 55.2 -61.2 -28.3 15.9 39.3 62.1 53 53 A E H 3<5S- 0 0 101 -4,-0.9 -1,-0.2 -5,-0.1 -2,-0.2 0.638 123.1-108.9 -79.1 -16.5 18.0 36.4 63.6 54 54 A G T <<5S+ 0 0 58 -3,-0.8 -3,-0.2 -4,-0.6 -2,-0.1 0.479 90.4 110.7 105.5 7.1 20.1 39.0 65.5 55 55 A S > < + 0 0 29 -5,-2.4 3,-3.0 1,-0.2 4,-0.5 0.457 35.9 126.1 -95.2 -0.1 23.4 38.6 63.6 56 56 A G G > + 0 0 10 -6,-0.4 3,-1.1 1,-0.3 -1,-0.2 0.643 68.9 46.4 -23.6 -63.6 23.2 42.1 62.0 57 57 A P G 3 S+ 0 0 98 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.559 111.4 55.6 -66.2 -8.5 26.6 43.7 63.0 58 58 A E G < S+ 0 0 81 -3,-3.0 -25,-2.6 -26,-0.1 2,-0.3 0.496 100.0 65.9-104.6 -6.1 28.5 40.5 62.0 59 59 A V E < +c 33 0A 9 -3,-1.1 2,-0.3 -4,-0.5 -25,-0.2 -0.916 50.1 171.5-121.7 146.1 27.3 40.1 58.4 60 60 A M E -c 34 0A 8 -27,-1.7 -25,-3.0 -2,-0.3 2,-0.3 -0.917 21.1-133.7-139.7 168.0 27.7 42.1 55.1 61 61 A G E -c 35 0A 20 -2,-0.3 2,-0.4 -27,-0.2 -25,-0.2 -0.913 14.2-174.9-125.1 146.3 26.9 41.5 51.5 62 62 A V E -c 36 0A 10 -27,-2.5 -25,-1.6 -2,-0.3 2,-0.3 -0.952 25.1-130.9-143.6 123.3 28.9 42.0 48.3 63 63 A Q E +c 37 0A 94 -2,-0.4 2,-0.3 -27,-0.2 -25,-0.2 -0.603 42.2 165.7 -72.3 130.8 27.5 41.5 44.8 64 64 A L - 0 0 5 -27,-3.0 2,-0.7 -2,-0.3 -25,-0.1 -0.953 41.8-151.4-156.1 133.2 29.9 39.3 42.9 65 65 A D > - 0 0 67 -2,-0.3 3,-2.2 1,-0.1 7,-0.2 -0.925 21.2-155.4 -95.9 109.5 30.2 37.2 39.7 66 66 A V T 3 S+ 0 0 9 -2,-0.7 56,-0.2 1,-0.3 -1,-0.1 0.727 88.5 69.4 -65.3 -18.4 32.7 34.6 40.8 67 67 A A T 3 S+ 0 0 37 55,-0.1 2,-0.6 -3,-0.0 -1,-0.3 0.658 83.9 86.0 -69.6 -16.4 33.7 34.1 37.1 68 68 A S <> - 0 0 39 -3,-2.2 4,-2.5 1,-0.2 5,-0.2 -0.770 57.6-167.8 -92.3 116.0 35.3 37.6 37.1 69 69 A R H > S+ 0 0 69 -2,-0.6 4,-2.3 2,-0.2 5,-0.2 0.961 94.6 47.1 -64.4 -48.0 38.9 37.7 38.4 70 70 A E H > S+ 0 0 149 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.929 113.0 49.1 -51.7 -51.6 38.7 41.5 38.5 71 71 A G H > S+ 0 0 22 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.907 109.3 52.3 -57.2 -45.0 35.3 41.4 40.3 72 72 A F H X S+ 0 0 0 -4,-2.5 4,-2.3 -7,-0.2 -1,-0.2 0.904 110.2 48.1 -62.0 -44.6 36.7 38.8 42.9 73 73 A K H X S+ 0 0 111 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.955 113.0 47.8 -58.7 -49.7 39.7 41.0 43.7 74 74 A M H X S+ 0 0 125 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.923 113.0 48.2 -59.0 -46.7 37.5 44.1 44.2 75 75 A A H X S+ 0 0 4 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.881 111.8 49.8 -60.7 -41.8 35.1 42.2 46.4 76 76 A A H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.918 111.0 49.2 -61.1 -50.1 37.9 40.8 48.5 77 77 A D H X S+ 0 0 61 -4,-2.8 4,-1.8 2,-0.2 -2,-0.2 0.934 111.6 50.0 -55.8 -48.1 39.5 44.2 49.0 78 78 A E H X S+ 0 0 104 -4,-2.6 4,-2.1 -5,-0.2 3,-0.5 0.967 113.5 43.8 -56.2 -54.6 36.1 45.6 50.0 79 79 A V H X>S+ 0 0 0 -4,-2.5 4,-3.5 1,-0.2 5,-0.5 0.904 114.3 50.2 -59.4 -42.3 35.4 42.9 52.6 80 80 A E H <5S+ 0 0 27 -4,-2.8 4,-0.5 1,-0.2 -1,-0.2 0.748 109.3 52.5 -70.6 -24.1 38.9 43.1 54.0 81 81 A A H <5S+ 0 0 90 -4,-1.8 -1,-0.2 -3,-0.5 -2,-0.2 0.868 119.9 33.8 -74.0 -38.7 38.6 46.8 54.3 82 82 A R H <5S+ 0 0 155 -4,-2.1 -2,-0.2 -5,-0.2 -3,-0.2 0.915 136.7 17.1 -84.4 -44.5 35.4 46.5 56.3 83 83 A F T <5S- 0 0 19 -4,-3.5 -3,-0.2 1,-0.3 -2,-0.1 0.375 104.7-119.2-112.6 -2.2 35.8 43.3 58.3 84 84 A G < - 0 0 20 -5,-0.5 -1,-0.3 -4,-0.5 -2,-0.1 -0.205 62.5 -6.2 88.9 178.2 39.6 42.8 58.2 85 85 A P - 0 0 78 0, 0.0 -77,-0.6 0, 0.0 2,-0.5 -0.108 67.1-130.6 -52.8 134.4 41.6 39.9 56.8 86 86 A V E +b 8 0A 0 1,-0.1 -77,-0.2 -79,-0.1 3,-0.1 -0.760 33.0 166.2 -85.3 126.7 39.7 36.9 55.6 87 87 A S E + 0 0 9 -79,-2.0 57,-2.1 -2,-0.5 2,-0.4 0.424 64.5 60.3-117.9 -6.4 41.0 33.6 56.9 88 88 A I E -bd 9 144A 0 -80,-1.6 -78,-2.5 55,-0.2 2,-0.5 -0.978 61.8-178.6-122.5 122.7 37.9 31.4 56.0 89 89 A L E -bd 10 145A 0 55,-2.6 57,-2.8 -2,-0.4 2,-0.6 -0.966 9.0-172.0-122.6 120.5 36.9 31.0 52.3 90 90 A C E -bd 11 146A 1 -80,-2.7 -78,-2.7 -2,-0.5 2,-1.5 -0.929 6.9-164.1-110.6 105.7 33.9 29.0 51.2 91 91 A N E + d 0 147A 3 55,-1.9 57,-2.4 -2,-0.6 -80,-0.1 -0.726 36.3 144.0 -84.7 86.8 33.8 28.7 47.4 92 92 A N + 0 0 17 -2,-1.5 -1,-0.2 -80,-0.3 -79,-0.1 0.527 19.5 118.4-109.9 -9.6 30.3 27.6 47.3 93 93 A A + 0 0 18 -3,-0.2 2,-0.3 26,-0.1 55,-0.1 -0.284 38.0 155.3 -59.7 144.6 28.8 29.3 44.1 94 94 A G - 0 0 42 25,-0.0 2,-0.3 2,-0.0 18,-0.0 -0.981 27.0-162.5-168.4 150.4 27.6 26.8 41.5 95 95 A V - 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