==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 16-AUG-12 4B79 . COMPND 2 MOLECULE: PROBABLE SHORT-CHAIN DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1; . AUTHOR L.MOYNIE,S.A.MCMAHON,M.S.ALPHEY,H.LIU,F.DUTHIE,J.H.NAISMITH . 469 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19764.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 351 74.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 35 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 152 32.4 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 0 0 0 0 2 2 4 2 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 6 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 PARALLEL BRIDGES PER LADDER . 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 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 M 0 0 177 0, 0.0 453,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 29.2 -8.0 -41.6 32.2 2 2 A V + 0 0 12 1,-0.2 240,-2.3 451,-0.1 2,-0.2 0.703 360.0 58.0-115.6 -45.2 -9.5 -40.6 28.8 3 3 A F B S-A 241 0A 9 238,-0.2 238,-0.3 1,-0.1 -1,-0.2 -0.609 85.4-103.0 -97.6 149.6 -12.5 -42.9 28.1 4 4 A Q > - 0 0 60 236,-2.5 3,-1.5 -2,-0.2 -1,-0.1 -0.442 36.9-118.2 -67.0 144.3 -15.6 -43.6 30.1 5 5 A H T 3 S+ 0 0 134 1,-0.3 3,-0.2 2,-0.1 -1,-0.1 0.614 105.1 40.1 -62.9 -22.1 -15.5 -47.0 32.0 6 6 A D T > + 0 0 96 1,-0.1 3,-2.3 2,-0.1 -1,-0.3 0.160 69.2 121.2-118.0 15.3 -18.3 -48.7 30.3 7 7 A I T < S+ 0 0 18 -3,-1.5 27,-0.1 1,-0.3 -1,-0.1 0.852 92.8 29.9 -51.3 -36.5 -18.0 -47.7 26.6 8 8 A Y T > S+ 0 0 1 25,-2.5 3,-2.1 -3,-0.2 -1,-0.3 0.162 85.8 143.0-110.1 17.0 -17.7 -51.4 25.8 9 9 A A T < S+ 0 0 56 -3,-2.3 26,-0.2 24,-0.3 3,-0.1 -0.339 75.8 15.3 -57.8 133.5 -19.8 -52.9 28.6 10 10 A G T 3 S+ 0 0 61 24,-0.8 -1,-0.3 1,-0.3 2,-0.2 0.455 104.3 117.7 81.1 2.7 -21.8 -55.9 27.2 11 11 A Q < - 0 0 48 -3,-2.1 25,-2.6 23,-0.2 2,-0.5 -0.623 57.4-136.3-102.9 159.2 -19.6 -56.1 24.1 12 12 A Q E -b 36 0B 30 -2,-0.2 67,-3.0 23,-0.2 68,-1.7 -0.969 20.0-174.4-117.4 128.5 -17.4 -58.9 22.9 13 13 A V E -bc 37 80B 0 23,-2.8 25,-2.5 -2,-0.5 2,-0.4 -0.911 8.5-161.9-120.0 144.2 -13.9 -58.2 21.4 14 14 A L E -bc 38 81B 0 66,-2.0 68,-2.8 -2,-0.3 2,-0.5 -0.996 6.2-169.7-128.0 126.4 -11.5 -60.7 19.8 15 15 A V E > -bc 39 82B 0 23,-2.9 25,-2.3 -2,-0.4 3,-0.7 -0.973 10.8-150.3-119.0 117.7 -7.8 -59.8 19.4 16 16 A T E 3 S+bc 40 83B 2 66,-2.7 68,-0.6 -2,-0.5 25,-0.2 -0.648 89.9 25.9 -83.2 148.0 -5.5 -62.0 17.3 17 17 A G T > S+ 0 0 15 23,-1.4 3,-0.7 -2,-0.3 6,-0.4 0.857 81.9 145.2 63.8 34.2 -2.0 -61.9 18.6 18 18 A G T < + 0 0 0 22,-2.6 23,-0.2 -3,-0.7 -2,-0.1 0.443 45.6 82.2 -80.8 0.4 -3.4 -61.1 22.0 19 19 A S T 3 S+ 0 0 16 21,-0.4 2,-0.3 30,-0.2 -1,-0.2 0.460 100.4 3.5 -94.6 -3.6 -0.8 -63.1 23.9 20 20 A S S X> S- 0 0 50 -3,-0.7 4,-1.7 29,-0.1 3,-0.6 -0.977 104.1 -0.3-161.4 174.9 2.0 -60.4 23.9 21 21 A G H 3> S- 0 0 21 -2,-0.3 4,-1.9 1,-0.2 5,-0.2 -0.005 120.0 -1.8 50.0-131.0 3.0 -56.9 23.0 22 22 A I H 3> S+ 0 0 27 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.898 133.7 54.2 -63.3 -43.4 0.5 -54.6 21.3 23 23 A G H <> S+ 0 0 0 -3,-0.6 4,-2.7 -6,-0.4 -1,-0.2 0.895 107.8 50.4 -59.1 -43.1 -2.2 -57.2 21.1 24 24 A A H X S+ 0 0 11 -4,-1.7 4,-2.3 -7,-0.3 -1,-0.2 0.914 112.4 47.2 -60.7 -43.8 -2.0 -57.8 24.9 25 25 A A H X S+ 0 0 17 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.874 112.0 50.0 -67.9 -38.4 -2.3 -54.1 25.5 26 26 A I H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 5,-0.2 0.940 110.7 49.7 -62.6 -47.4 -5.2 -53.8 23.2 27 27 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.920 112.4 47.8 -56.9 -44.9 -6.9 -56.7 24.9 28 28 A M H X S+ 0 0 74 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.889 109.6 53.4 -62.6 -41.2 -6.3 -55.1 28.3 29 29 A Q H X S+ 0 0 27 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.911 112.0 43.5 -64.1 -46.1 -7.6 -51.7 27.1 30 30 A F H ><>S+ 0 0 0 -4,-2.3 5,-2.1 2,-0.2 3,-0.6 0.919 113.3 51.6 -64.3 -44.3 -10.9 -53.1 25.8 31 31 A A H ><5S+ 0 0 0 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.889 107.1 55.3 -57.3 -41.5 -11.3 -55.3 29.0 32 32 A E H 3<5S+ 0 0 109 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.769 104.6 53.6 -57.2 -33.9 -10.7 -52.1 31.1 33 33 A L T <<5S- 0 0 4 -4,-0.9 -25,-2.5 -3,-0.6 -24,-0.3 0.156 130.8 -89.2 -96.8 16.4 -13.6 -50.4 29.3 34 34 A G T < 5S+ 0 0 14 -3,-1.6 -24,-0.8 1,-0.3 -3,-0.2 0.297 80.9 133.7 104.0 -5.4 -16.1 -53.2 30.1 35 35 A A < - 0 0 0 -5,-2.1 2,-0.4 -26,-0.2 -1,-0.3 -0.413 55.9-127.3 -78.8 150.0 -15.7 -55.6 27.2 36 36 A E E -b 12 0B 93 -25,-2.6 -23,-2.8 -28,-0.3 2,-0.4 -0.829 38.5-162.4 -81.8 135.5 -15.4 -59.4 27.3 37 37 A V E -bd 13 55B 2 17,-3.0 19,-3.1 -2,-0.4 2,-0.6 -0.974 22.6-153.9-130.5 134.0 -12.2 -60.1 25.3 38 38 A V E -bd 14 56B 2 -25,-2.5 -23,-2.9 -2,-0.4 2,-0.8 -0.957 14.2-160.3-100.6 118.6 -10.8 -63.2 23.6 39 39 A A E -bd 15 57B 3 17,-2.9 19,-2.7 -2,-0.6 2,-0.4 -0.889 13.0-170.9-100.7 102.2 -7.0 -63.0 23.4 40 40 A L E +bd 16 58B 0 -25,-2.3 -22,-2.6 -2,-0.8 -23,-1.4 -0.792 27.7 101.4 -94.4 134.7 -6.0 -65.5 20.7 41 41 A G E - d 0 59B 7 17,-2.1 19,-2.1 -2,-0.4 3,-0.4 -0.986 66.8 -63.0 178.8-172.6 -2.3 -66.3 20.1 42 42 A L S S+ 0 0 104 -2,-0.3 4,-0.1 1,-0.2 -23,-0.1 -0.682 114.5 18.8 -91.4 151.8 0.7 -68.6 20.5 43 43 A D S > S- 0 0 111 -2,-0.3 3,-2.2 1,-0.1 -1,-0.2 0.949 79.5-177.5 52.3 53.9 2.0 -69.3 24.0 44 44 A A T 3 S+ 0 0 3 -3,-0.4 -1,-0.1 1,-0.3 -2,-0.1 0.636 75.4 41.6 -63.1 -20.3 -1.4 -68.0 25.3 45 45 A D T 3 S+ 0 0 98 12,-0.0 -1,-0.3 4,-0.0 -2,-0.1 0.215 90.0 127.3-110.8 14.8 -0.4 -68.4 29.0 46 46 A G S X S- 0 0 13 -3,-2.2 3,-1.7 -4,-0.1 -3,-0.0 0.012 78.7 -88.9 -66.8 174.4 3.2 -67.0 28.7 47 47 A V T 3 S+ 0 0 129 1,-0.3 -1,-0.1 3,-0.0 -27,-0.1 0.789 125.5 48.1 -55.0 -33.9 4.7 -64.2 30.7 48 48 A H T 3 S+ 0 0 92 -29,-0.1 -1,-0.3 2,-0.1 -24,-0.1 0.456 84.4 114.5 -91.2 -0.1 3.6 -61.5 28.3 49 49 A A S < S- 0 0 8 -3,-1.7 2,-0.3 -6,-0.1 -30,-0.2 -0.444 75.1-104.5 -76.1 143.7 -0.1 -62.6 28.0 50 50 A P - 0 0 4 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.526 29.9-155.5 -77.0 126.2 -2.7 -60.3 29.5 51 51 A R + 0 0 122 -2,-0.3 5,-0.1 5,-0.0 3,-0.0 -0.891 36.0 127.6 -99.9 123.7 -4.2 -61.3 32.8 52 52 A H > - 0 0 53 -2,-0.5 3,-1.6 3,-0.4 -20,-0.0 -0.901 63.4-117.7-167.5 142.6 -7.8 -60.0 33.6 53 53 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.0 0, 0.0 -17,-0.0 0.762 116.2 49.0 -59.1 -24.1 -11.0 -61.6 34.6 54 54 A R T 3 S+ 0 0 90 -18,-0.1 -17,-3.0 -26,-0.1 2,-0.6 0.365 95.9 85.6 -95.6 4.4 -12.7 -60.4 31.4 55 55 A I E < -d 37 0B 10 -3,-1.6 2,-0.6 -19,-0.2 -3,-0.4 -0.931 61.7-160.9-108.9 114.8 -9.9 -61.7 29.1 56 56 A R E -d 38 0B 117 -19,-3.1 -17,-2.9 -2,-0.6 2,-0.5 -0.877 13.3-146.7 -91.3 122.8 -10.1 -65.3 28.0 57 57 A R E -d 39 0B 79 -2,-0.6 2,-0.4 -19,-0.2 -17,-0.2 -0.783 18.5-173.8 -92.6 126.4 -6.7 -66.5 26.8 58 58 A E E -d 40 0B 64 -19,-2.7 -17,-2.1 -2,-0.5 2,-0.6 -0.980 22.6-138.3-130.0 124.8 -6.8 -69.0 24.0 59 59 A E E +d 41 0B 109 -2,-0.4 2,-0.3 -19,-0.2 -17,-0.2 -0.688 45.5 145.5 -76.0 116.5 -3.9 -70.9 22.4 60 60 A L - 0 0 9 -19,-2.1 2,-0.8 -2,-0.6 -2,-0.1 -0.862 47.7-144.4-161.6 122.1 -4.6 -70.9 18.6 61 61 A D > - 0 0 79 -2,-0.3 3,-2.0 1,-0.1 7,-0.2 -0.804 21.4-154.3 -80.4 110.9 -2.5 -70.8 15.5 62 62 A I T 3 S+ 0 0 9 -2,-0.8 -1,-0.1 1,-0.3 6,-0.1 0.518 87.6 72.3 -75.1 -4.6 -4.8 -68.7 13.3 63 63 A T T 3 S+ 0 0 55 1,-0.1 2,-1.6 5,-0.0 -1,-0.3 0.603 74.7 91.6 -79.0 -14.0 -3.3 -70.2 10.1 64 64 A D <> - 0 0 56 -3,-2.0 4,-2.4 1,-0.2 5,-0.2 -0.664 65.6-172.5 -78.0 89.2 -5.3 -73.3 11.1 65 65 A S H > S+ 0 0 65 -2,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.822 76.0 48.9 -56.7 -43.0 -8.3 -72.3 9.1 66 66 A Q H > S+ 0 0 137 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.908 112.7 48.3 -68.0 -42.3 -10.7 -75.0 10.3 67 67 A R H > S+ 0 0 132 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.897 111.5 50.2 -64.7 -41.3 -9.8 -74.4 14.0 68 68 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.929 109.2 51.8 -62.9 -45.4 -10.3 -70.6 13.6 69 69 A Q H X S+ 0 0 86 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.927 108.2 51.2 -57.1 -46.7 -13.7 -71.2 12.0 70 70 A R H X S+ 0 0 131 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.887 108.6 52.3 -58.4 -40.1 -14.9 -73.4 14.9 71 71 A L H X S+ 0 0 14 -4,-1.9 4,-0.6 2,-0.2 3,-0.2 0.947 111.6 45.1 -62.6 -47.6 -13.8 -70.7 17.4 72 72 A F H >< S+ 0 0 5 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.889 110.1 54.7 -64.5 -40.2 -15.8 -68.1 15.6 73 73 A E H 3< S+ 0 0 127 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.825 104.0 56.3 -61.9 -32.2 -18.8 -70.3 15.2 74 74 A A H 3< S+ 0 0 81 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.639 85.7 100.6 -72.1 -16.5 -18.8 -70.9 19.0 75 75 A L << - 0 0 14 -3,-1.1 3,-0.1 -4,-0.6 -63,-0.0 -0.580 56.3-163.1 -75.8 127.5 -19.1 -67.2 19.6 76 76 A P S S+ 0 0 118 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.718 76.3 6.9 -77.9 -18.4 -22.6 -66.0 20.5 77 77 A R - 0 0 73 -64,-0.0 2,-0.3 -66,-0.0 44,-0.1 -0.989 57.6-174.2-160.6 145.7 -21.7 -62.4 19.8 78 78 A L + 0 0 2 42,-0.4 45,-0.2 -2,-0.3 -65,-0.2 -0.911 12.0 164.9-151.0 129.3 -18.9 -60.2 18.4 79 79 A D S S+ 0 0 7 -67,-3.0 48,-1.9 1,-0.3 2,-0.4 0.680 71.0 27.8-108.9 -33.2 -18.7 -56.5 18.3 80 80 A V E -ce 13 127B 1 -68,-1.7 -66,-2.0 46,-0.2 2,-0.5 -0.994 56.2-167.2-138.7 130.9 -15.0 -55.8 17.5 81 81 A L E -ce 14 128B 0 46,-2.1 48,-2.4 -2,-0.4 2,-0.6 -0.977 5.8-165.7-112.5 129.9 -12.3 -57.8 15.7 82 82 A V E -ce 15 129B 0 -68,-2.8 -66,-2.7 -2,-0.5 2,-1.3 -0.967 6.3-160.7-114.8 112.3 -8.6 -56.7 16.0 83 83 A N E +ce 16 130B 7 46,-2.6 48,-1.6 -2,-0.6 -66,-0.1 -0.744 40.0 139.0 -88.9 85.3 -6.4 -58.3 13.5 84 84 A N + 0 0 21 -2,-1.3 -67,-0.2 -68,-0.6 -1,-0.2 0.682 24.5 113.8-105.0 -24.3 -3.1 -57.7 15.3 85 85 A A + 0 0 19 -3,-0.3 2,-0.3 -45,-0.1 46,-0.1 -0.261 39.7 150.5 -54.0 129.9 -1.2 -61.0 14.8 86 86 A G - 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