==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 11-JAN-13 4IQG . COMPND 2 MOLECULE: SHORT-CHAIN DEHYDROGENASE/REDUCTASE SDR; . SOURCE 2 ORGANISM_SCIENTIFIC: POLAROMONAS SP. JS666; . AUTHOR E.NIEDZIALKOWSKA,K.A.MAJOREK,P.J.POREBSKI,N.AL OBAIDI,J.HAMM . 977 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32132.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 747 76.5 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 . 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 . 62 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 111 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 362 37.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 31 3.2 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 7 3 0 0 0 0 0 4 8 4 8 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 12 4 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 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 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 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 C S 0 0 106 0, 0.0 25,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 116.9 9.9 3.2 43.4 2 3 C K - 0 0 106 23,-0.3 25,-2.8 79,-0.1 2,-0.4 -0.444 360.0-136.3 -68.5 145.0 13.0 5.3 43.7 3 4 C V E -a 27 0A 4 76,-0.4 78,-2.9 23,-0.2 79,-1.6 -0.906 17.7-169.3-108.8 132.4 15.5 4.8 40.9 4 5 C V E -ab 28 82A 0 23,-2.7 25,-3.1 -2,-0.4 2,-0.5 -0.966 9.1-154.9-121.3 130.8 19.2 4.5 41.5 5 6 C L E -ab 29 83A 0 77,-2.1 79,-2.8 -2,-0.4 2,-0.5 -0.962 11.0-166.9-103.2 124.5 21.9 4.6 38.7 6 7 C I E > -ab 30 84A 1 23,-2.6 25,-2.5 -2,-0.5 3,-0.9 -0.966 11.0-146.9-114.3 111.2 25.1 2.8 39.7 7 8 C T T 3 S+ 0 0 1 77,-2.8 79,-0.3 -2,-0.5 25,-0.1 -0.543 89.0 14.7 -77.1 143.1 28.1 3.4 37.4 8 9 C G T > S+ 0 0 19 -2,-0.2 3,-0.6 78,-0.2 6,-0.4 0.908 84.5 152.1 51.3 48.3 30.3 0.4 37.2 9 10 C G T < + 0 0 0 22,-1.7 9,-0.2 -3,-0.9 23,-0.2 0.419 45.2 82.4 -81.6 -0.3 27.5 -1.6 38.7 10 11 C S T 3 S+ 0 0 14 21,-0.7 2,-0.3 5,-0.1 -1,-0.2 0.730 96.9 14.9 -86.2 -19.7 28.4 -4.9 37.1 11 12 C R S X> S- 0 0 119 -3,-0.6 4,-1.5 31,-0.0 3,-0.8 -0.909 105.0 -5.8-145.5 165.2 31.2 -6.1 39.6 12 13 C G H 3> S- 0 0 28 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 -0.060 122.8 -1.1 57.1-135.4 32.7 -5.6 43.0 13 14 C I H 3> S+ 0 0 22 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.897 134.9 53.9 -60.2 -40.2 31.5 -2.6 45.1 14 15 C G H <> S+ 0 0 0 -3,-0.8 4,-2.0 -6,-0.4 -2,-0.2 0.914 109.8 46.3 -63.6 -42.3 29.1 -1.5 42.4 15 16 C A H X S+ 0 0 14 -4,-1.5 4,-2.6 -7,-0.3 -1,-0.2 0.913 111.8 50.9 -64.5 -43.9 27.4 -4.9 42.1 16 17 C A H X S+ 0 0 17 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.919 111.5 49.6 -61.0 -35.6 27.1 -5.2 45.9 17 18 C S H X S+ 0 0 1 -4,-2.4 4,-2.6 -5,-0.2 -2,-0.2 0.879 109.0 51.9 -69.9 -39.0 25.5 -1.8 46.0 18 19 C A H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.939 111.3 46.6 -61.6 -47.0 23.1 -2.7 43.3 19 20 C L H X S+ 0 0 35 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.909 115.7 44.9 -64.1 -45.3 22.0 -5.8 45.1 20 21 C L H X S+ 0 0 7 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.898 110.7 53.5 -67.7 -40.8 21.6 -4.0 48.5 21 22 C A H <>S+ 0 0 0 -4,-2.6 5,-2.3 1,-0.2 3,-0.3 0.922 108.5 50.5 -60.3 -41.0 19.8 -1.0 46.9 22 23 C A H ><5S+ 0 0 17 -4,-2.2 3,-1.8 1,-0.2 -1,-0.2 0.900 106.0 54.6 -64.3 -40.5 17.3 -3.4 45.4 23 24 C R H 3<5S+ 0 0 138 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.829 106.8 53.7 -60.8 -30.3 16.7 -5.1 48.7 24 25 C Q T 3<5S- 0 0 125 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.434 129.7 -97.0 -85.8 1.0 15.9 -1.6 50.1 25 26 C G T < 5S+ 0 0 44 -3,-1.8 -23,-0.3 1,-0.3 2,-0.3 0.504 76.3 137.6 100.8 3.8 13.3 -1.1 47.3 26 27 C Y < - 0 0 28 -5,-2.3 2,-0.4 -6,-0.1 26,-0.3 -0.601 53.4-129.9 -76.6 144.0 15.2 0.9 44.7 27 28 C A E -a 3 0A 2 -25,-2.8 -23,-2.7 -2,-0.3 2,-0.5 -0.801 37.1-143.7 -81.0 135.9 14.8 0.1 41.0 28 29 C V E -ac 4 53A 0 24,-2.2 26,-2.0 -2,-0.4 2,-0.7 -0.922 20.9-158.0-119.3 124.5 18.5 -0.1 39.8 29 30 C A E -ac 5 54A 0 -25,-3.1 -23,-2.6 -2,-0.5 2,-0.8 -0.899 19.6-156.5 -91.5 115.8 20.2 0.9 36.6 30 31 C V E -ac 6 55A 0 24,-3.2 26,-2.6 -2,-0.7 2,-0.2 -0.840 9.6-158.4-100.7 101.5 23.3 -1.2 36.5 31 32 C N E + c 0 56A 3 -25,-2.5 -22,-1.7 -2,-0.8 -21,-0.7 -0.597 14.4 174.6 -83.1 147.1 25.9 0.5 34.2 32 33 C Y E - c 0 57A 36 24,-1.6 26,-2.6 -2,-0.2 4,-0.1 -0.966 30.4-147.4-146.7 155.6 28.8 -1.3 32.6 33 34 C A S S- 0 0 62 -2,-0.3 -1,-0.1 24,-0.2 26,-0.1 0.836 88.1 -30.6 -90.2 -46.5 31.4 -0.4 30.1 34 35 C S S S+ 0 0 106 24,-0.1 2,-1.7 1,-0.1 3,-0.2 0.458 109.1 95.3-145.9 -14.7 31.8 -3.7 28.3 35 36 C N > + 0 0 68 1,-0.2 4,-2.1 2,-0.1 5,-0.2 -0.569 37.9 161.4 -95.9 76.6 31.0 -6.7 30.6 36 37 C S H > S+ 0 0 42 -2,-1.7 4,-3.1 1,-0.2 -1,-0.2 0.845 70.0 60.1 -62.8 -37.1 27.5 -7.2 29.7 37 38 C A H > S+ 0 0 73 -3,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.907 106.9 45.4 -60.2 -44.1 27.5 -10.7 31.1 38 39 C A H > S+ 0 0 20 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.945 114.4 47.8 -67.7 -45.2 28.4 -9.5 34.6 39 40 C A H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.933 111.1 51.6 -59.3 -43.9 25.8 -6.7 34.5 40 41 C D H X S+ 0 0 81 -4,-3.1 4,-2.6 1,-0.2 -1,-0.2 0.856 107.7 53.5 -61.8 -35.0 23.2 -9.1 33.2 41 42 C E H X S+ 0 0 74 -4,-1.8 4,-2.3 -5,-0.2 -1,-0.2 0.907 108.2 48.3 -67.9 -40.8 24.0 -11.4 36.1 42 43 C V H X S+ 0 0 8 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.956 113.8 47.8 -61.9 -43.8 23.5 -8.6 38.7 43 44 C V H X S+ 0 0 5 -4,-2.6 4,-2.7 1,-0.2 5,-0.3 0.911 109.4 53.7 -62.1 -42.9 20.2 -7.7 37.0 44 45 C R H X S+ 0 0 139 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.933 108.7 48.5 -56.9 -50.1 19.2 -11.4 37.0 45 46 C Q H X S+ 0 0 79 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.918 112.3 49.4 -59.7 -42.3 19.8 -11.7 40.8 46 47 C I H <>S+ 0 0 5 -4,-2.3 5,-2.6 1,-0.2 3,-0.2 0.948 114.6 43.3 -60.7 -50.4 17.8 -8.5 41.4 47 48 C R H ><5S+ 0 0 140 -4,-2.7 3,-1.8 1,-0.2 -1,-0.2 0.865 109.6 56.4 -65.4 -38.3 14.8 -9.7 39.3 48 49 C E H 3<5S+ 0 0 79 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.838 106.3 51.6 -67.3 -28.4 14.9 -13.2 40.7 49 50 C A T 3<5S- 0 0 89 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.334 130.2 -96.4 -86.5 6.6 14.6 -11.7 44.2 50 51 C G T < 5S+ 0 0 71 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.473 84.0 121.7 94.7 5.3 11.5 -9.7 43.1 51 52 C G < - 0 0 27 -5,-2.6 2,-0.4 -6,-0.2 -1,-0.3 -0.335 59.6-112.8 -89.5 177.3 13.2 -6.3 42.3 52 53 C Q + 0 0 104 -26,-0.3 -24,-2.2 -2,-0.1 2,-0.3 -0.935 42.4 151.3-111.1 135.8 13.4 -4.1 39.2 53 54 C A E -c 28 0A 7 -2,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.989 23.7-162.4-160.0 161.6 16.6 -3.5 37.3 54 55 C L E -c 29 0A 27 -26,-2.0 -24,-3.2 -2,-0.3 2,-0.5 -0.995 20.2-132.0-148.4 134.4 18.1 -2.7 33.9 55 56 C A E -c 30 0A 26 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.830 26.2-171.7 -90.5 135.7 21.6 -3.1 32.5 56 57 C V E -c 31 0A 10 -26,-2.6 -24,-1.6 -2,-0.5 2,-0.3 -0.967 13.4-142.5-135.3 119.9 22.8 0.0 30.7 57 58 C Q E +c 32 0A 81 -2,-0.4 2,-0.2 -26,-0.2 -24,-0.2 -0.617 36.8 137.2 -80.3 137.4 26.0 0.2 28.7 58 59 C A - 0 0 1 -26,-2.6 2,-0.7 -2,-0.3 -24,-0.1 -0.804 48.0-135.4-172.5 141.4 28.1 3.4 28.8 59 60 C D > - 0 0 44 -2,-0.2 3,-2.4 1,-0.1 7,-0.3 -0.885 25.4-149.1 -89.1 110.5 31.7 4.5 29.0 60 61 C V T 3 S+ 0 0 6 -2,-0.7 57,-0.2 1,-0.3 -1,-0.1 0.608 92.8 65.5 -63.9 -13.5 31.4 7.4 31.5 61 62 C A T 3 S+ 0 0 10 1,-0.1 2,-0.6 56,-0.1 -1,-0.3 0.570 88.0 81.1 -82.2 -8.7 34.3 9.2 29.9 62 63 C K X> - 0 0 109 -3,-2.4 4,-2.1 1,-0.2 3,-0.6 -0.888 68.1-156.7-103.6 109.4 32.2 9.6 26.7 63 64 C E H 3> S+ 0 0 60 -2,-0.6 4,-2.4 1,-0.3 5,-0.2 0.880 92.7 50.9 -54.0 -45.9 29.7 12.5 27.0 64 65 C R H 3> S+ 0 0 79 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.847 111.2 49.4 -61.7 -33.9 27.3 11.2 24.3 65 66 C E H <> S+ 0 0 57 -3,-0.6 4,-2.3 -6,-0.2 -2,-0.2 0.888 108.9 51.7 -75.9 -35.5 27.2 7.8 26.1 66 67 C V H X S+ 0 0 0 -4,-2.1 4,-2.4 -7,-0.3 -2,-0.2 0.946 112.2 47.3 -61.2 -47.3 26.5 9.4 29.5 67 68 C L H X S+ 0 0 57 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.935 112.8 47.8 -61.3 -48.5 23.6 11.4 27.9 68 69 C A H X S+ 0 0 46 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.883 110.1 53.1 -60.0 -42.8 22.2 8.3 26.2 69 70 C X H X S+ 0 0 2 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.928 110.6 46.5 -59.0 -46.4 22.5 6.3 29.4 70 71 C F H X S+ 0 0 1 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.879 111.2 52.4 -66.0 -34.5 20.5 8.9 31.3 71 72 C E H X S+ 0 0 114 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.874 109.1 50.3 -67.2 -37.7 17.9 9.1 28.5 72 73 C T H X S+ 0 0 47 -4,-2.2 4,-2.5 2,-0.2 5,-0.3 0.903 111.0 47.8 -66.6 -45.8 17.5 5.3 28.7 73 74 C V H X>S+ 0 0 2 -4,-2.2 4,-2.6 2,-0.2 5,-2.5 0.930 110.8 52.4 -58.4 -47.9 17.0 5.5 32.4 74 75 C D H <5S+ 0 0 60 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.915 116.2 40.2 -50.6 -50.5 14.5 8.3 32.0 75 76 C A H <5S+ 0 0 87 -4,-2.2 -1,-0.2 1,-0.1 -2,-0.2 0.826 126.5 29.7 -70.7 -40.0 12.5 6.3 29.5 76 77 C Q H <5S+ 0 0 122 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.723 135.8 15.9 -99.9 -28.3 12.6 2.9 31.1 77 78 C L T <5S- 0 0 37 -4,-2.6 2,-0.2 -5,-0.3 -3,-0.2 0.639 101.1-121.1-116.9 -34.5 12.9 3.4 34.8 78 79 C G < - 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