==== 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 30-MAY-12 4AVY . COMPND 2 MOLECULE: PROBABLE SHORT-CHAIN DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PA01; . AUTHOR L.MOYNIE,S.A.MCMAHON,M.S.ALPHEY,H.LIU,F.DUTHIE,J.H.NAISMITH . 482 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20094.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 374 77.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 14.9 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 . 39 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 16.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 160 33.2 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 2 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 0 183 0, 0.0 3,-0.1 0, 0.0 464,-0.1 0.000 360.0 360.0 360.0 47.0 -8.9 -42.7 32.1 2 2 A V + 0 0 17 1,-0.1 244,-1.9 462,-0.1 2,-0.3 0.640 360.0 57.3-113.2 -38.8 -9.9 -41.1 28.7 3 3 A F B S-A 245 0A 7 242,-0.3 242,-0.3 1,-0.1 -1,-0.1 -0.676 97.9 -90.8 -98.2 150.9 -13.0 -43.2 27.8 4 4 A Q > - 0 0 63 240,-2.6 3,-1.8 -2,-0.3 -1,-0.1 -0.384 47.9-116.7 -55.5 134.3 -16.3 -43.7 29.8 5 5 A H T 3 S+ 0 0 125 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.544 105.5 31.6 -65.9 -13.8 -15.6 -46.8 31.9 6 6 A D T > S+ 0 0 72 1,-0.1 3,-2.0 28,-0.1 -1,-0.3 -0.031 72.5 130.5-131.2 33.5 -18.2 -49.1 30.5 7 7 A I T < S+ 0 0 23 -3,-1.8 27,-0.2 1,-0.3 -2,-0.1 0.744 85.4 37.4 -61.9 -20.9 -18.4 -47.9 26.9 8 8 A Y T > S+ 0 0 1 25,-2.8 3,-2.1 22,-0.2 -1,-0.3 0.199 84.0 143.6-115.3 17.2 -18.1 -51.5 25.8 9 9 A A T < S+ 0 0 53 -3,-2.0 26,-0.2 24,-0.4 3,-0.1 -0.286 73.1 16.2 -53.9 135.3 -20.2 -53.1 28.5 10 10 A G T 3 S+ 0 0 60 24,-0.8 -1,-0.3 1,-0.3 2,-0.2 0.422 104.1 114.9 80.9 -0.6 -22.2 -56.0 27.2 11 11 A Q < - 0 0 50 -3,-2.1 25,-2.7 23,-0.1 2,-0.4 -0.637 58.3-135.5-101.0 163.0 -20.1 -56.3 24.0 12 12 A Q E -b 36 0B 30 -2,-0.2 67,-2.9 23,-0.2 68,-1.6 -0.964 19.2-172.8-120.3 130.7 -17.7 -59.1 22.8 13 13 A V E -bc 37 80B 0 23,-2.8 25,-2.4 -2,-0.4 2,-0.4 -0.912 7.6-160.3-121.4 143.8 -14.3 -58.4 21.4 14 14 A L E -bc 38 81B 0 66,-2.1 68,-2.8 -2,-0.3 2,-0.5 -0.996 5.4-168.7-127.7 127.9 -11.8 -60.9 19.8 15 15 A V E > -bc 39 82B 0 23,-2.8 25,-2.9 -2,-0.4 3,-0.5 -0.970 7.5-155.6-117.8 115.9 -8.1 -60.2 19.5 16 16 A T E 3 S+bc 40 83B 2 66,-2.7 68,-0.6 -2,-0.5 25,-0.2 -0.605 87.2 27.2 -81.3 153.0 -5.9 -62.4 17.3 17 17 A G T 3 S+ 0 0 20 23,-0.7 3,-0.5 -2,-0.2 6,-0.3 0.918 84.5 144.8 60.6 40.1 -2.2 -62.3 18.3 18 18 A G < + 0 0 0 22,-3.1 23,-0.2 -3,-0.5 9,-0.1 0.459 39.1 84.8 -89.8 -0.2 -3.5 -61.5 21.8 19 19 A S S S+ 0 0 19 21,-0.4 2,-0.3 30,-0.2 -1,-0.2 0.514 97.4 8.9 -93.8 -5.0 -1.0 -63.4 23.9 20 20 A S S >> S- 0 0 32 -3,-0.5 4,-1.0 29,-0.1 3,-0.8 -0.972 104.1 -5.2-158.3 169.8 1.8 -60.8 24.0 21 21 A G H 3> S+ 0 0 13 -2,-0.3 4,-2.1 1,-0.2 5,-0.2 -0.065 120.6 1.6 54.5-129.0 2.7 -57.1 23.3 22 22 A I H 3> S+ 0 0 24 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.901 132.8 55.6 -60.4 -41.9 0.3 -54.8 21.4 23 23 A G H <> S+ 0 0 0 -3,-0.8 4,-2.5 -6,-0.3 -2,-0.2 0.901 108.0 47.3 -59.3 -45.0 -2.4 -57.6 21.3 24 24 A A H X S+ 0 0 10 -4,-1.0 4,-2.3 2,-0.2 -1,-0.2 0.900 112.2 49.6 -62.7 -45.5 -2.3 -58.1 25.0 25 25 A A H X S+ 0 0 18 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.864 111.1 50.5 -62.8 -36.6 -2.6 -54.3 25.7 26 26 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.953 110.5 48.7 -64.8 -50.0 -5.5 -54.1 23.2 27 27 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.921 113.1 48.1 -53.7 -47.6 -7.3 -57.0 24.9 28 28 A M H X S+ 0 0 79 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.886 108.4 54.0 -63.6 -40.9 -6.8 -55.4 28.3 29 29 A Q H X S+ 0 0 25 -4,-2.3 4,-0.7 2,-0.2 -1,-0.2 0.910 111.9 43.8 -63.0 -44.7 -8.0 -51.9 27.1 30 30 A F H ><>S+ 0 0 0 -4,-2.2 5,-2.2 2,-0.2 3,-0.7 0.911 113.5 51.8 -65.6 -44.7 -11.3 -53.4 25.8 31 31 A A H ><5S+ 0 0 0 -4,-2.3 3,-1.8 1,-0.2 -2,-0.2 0.913 107.1 52.9 -55.8 -46.0 -11.8 -55.5 29.0 32 32 A E H 3<5S+ 0 0 106 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.706 105.5 55.7 -64.2 -21.7 -11.2 -52.4 31.2 33 33 A L T <<5S- 0 0 4 -4,-0.7 -25,-2.8 -3,-0.7 -24,-0.4 0.176 131.0 -91.1 -98.0 14.6 -13.9 -50.6 29.3 34 34 A G T < 5S+ 0 0 11 -3,-1.8 -24,-0.8 1,-0.3 -3,-0.2 0.276 81.5 133.7 105.3 -8.3 -16.4 -53.4 30.1 35 35 A A < - 0 0 0 -5,-2.2 2,-0.4 -26,-0.2 -1,-0.3 -0.405 55.6-127.6 -72.8 149.7 -16.1 -55.7 27.1 36 36 A E E -b 12 0B 93 -25,-2.7 -23,-2.8 -28,-0.3 2,-0.4 -0.819 37.3-160.5 -82.5 135.5 -15.8 -59.5 27.3 37 37 A V E -bd 13 55B 2 17,-3.0 19,-2.9 -2,-0.4 2,-0.5 -0.965 22.5-156.8-126.3 136.3 -12.6 -60.4 25.3 38 38 A V E -bd 14 56B 3 -25,-2.4 -23,-2.8 -2,-0.4 2,-0.6 -0.969 16.5-162.1-102.9 123.6 -11.3 -63.6 23.6 39 39 A A E -bd 15 57B 3 17,-2.9 19,-2.8 -2,-0.5 2,-0.4 -0.941 9.8-167.6-109.1 112.8 -7.5 -63.3 23.3 40 40 A L E +bd 16 58B 0 -25,-2.9 -22,-3.1 -2,-0.6 -23,-0.7 -0.839 27.7 93.1-103.2 139.9 -6.1 -65.8 20.7 41 41 A G E - d 0 59B 8 17,-2.1 19,-1.2 -2,-0.4 3,-0.4 -0.979 67.0 -59.8 169.1-174.2 -2.5 -66.8 20.1 42 42 A L S S+ 0 0 107 -2,-0.3 4,-0.1 1,-0.2 -23,-0.1 -0.619 114.0 23.5 -88.3 151.3 0.4 -69.1 20.7 43 43 A D S > S+ 0 0 110 -2,-0.2 3,-1.9 1,-0.1 -1,-0.2 0.950 76.5 176.9 57.1 52.5 1.8 -69.5 24.3 44 44 A A T 3 S+ 0 0 4 -3,-0.4 -1,-0.1 1,-0.3 -2,-0.1 0.692 75.9 40.3 -64.6 -23.5 -1.6 -68.4 25.6 45 45 A D T 3 S+ 0 0 121 4,-0.1 -1,-0.3 12,-0.0 -2,-0.1 0.153 90.8 129.3-109.1 16.4 -0.6 -68.8 29.2 46 46 A G S X S- 0 0 17 -3,-1.9 3,-1.7 -4,-0.1 -3,-0.0 -0.072 78.2 -91.6 -67.4 171.5 2.9 -67.4 28.8 47 47 A V T 3 S+ 0 0 136 1,-0.3 -1,-0.1 3,-0.0 -27,-0.1 0.776 125.3 46.0 -55.0 -33.2 4.4 -64.7 31.0 48 48 A H T 3 S+ 0 0 97 -5,-0.1 -1,-0.3 -29,-0.1 -24,-0.1 0.396 83.9 120.3 -94.4 1.0 3.2 -61.9 28.7 49 49 A A S < S- 0 0 16 -3,-1.7 2,-0.6 -6,-0.1 -30,-0.2 -0.365 74.9-103.4 -67.9 144.6 -0.3 -63.1 28.2 50 50 A P - 0 0 3 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.598 35.6-160.3 -76.1 115.3 -3.1 -60.7 29.3 51 51 A R + 0 0 171 -2,-0.6 5,-0.1 3,-0.0 -6,-0.0 -0.854 33.4 127.5 -98.6 120.3 -4.5 -61.9 32.7 52 52 A H > - 0 0 43 -2,-0.5 3,-1.7 3,-0.4 -21,-0.0 -0.921 63.5-119.2-165.5 143.1 -8.1 -60.6 33.5 53 53 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.744 116.3 51.2 -63.3 -20.0 -11.4 -62.2 34.6 54 54 A R T 3 S+ 0 0 107 -18,-0.1 -17,-3.0 1,-0.1 2,-0.6 0.356 97.1 82.0 -93.8 3.5 -13.0 -60.7 31.4 55 55 A I E < -d 37 0B 7 -3,-1.7 2,-0.6 -19,-0.2 -3,-0.4 -0.942 62.0-161.8-114.0 113.1 -10.3 -62.1 29.1 56 56 A R E -d 38 0B 110 -19,-2.9 -17,-2.9 -2,-0.6 2,-0.5 -0.846 14.6-148.3 -88.6 122.6 -10.6 -65.7 27.9 57 57 A R E -d 39 0B 76 -2,-0.6 2,-0.4 -19,-0.2 -17,-0.2 -0.818 15.4-170.6 -96.1 128.8 -7.2 -66.8 26.6 58 58 A E E -d 40 0B 52 -19,-2.8 -17,-2.1 -2,-0.5 2,-0.6 -0.979 21.2-138.4-127.4 126.1 -7.3 -69.4 23.9 59 59 A E E +d 41 0B 96 -2,-0.4 2,-0.3 -19,-0.2 -17,-0.2 -0.728 47.1 146.4 -77.4 115.6 -4.4 -71.4 22.4 60 60 A L - 0 0 3 -19,-1.2 2,-0.8 -2,-0.6 -2,-0.1 -0.944 49.2-142.6-159.2 130.0 -5.0 -71.4 18.7 61 61 A D > - 0 0 77 -2,-0.3 3,-2.2 1,-0.1 7,-0.2 -0.887 20.8-155.6 -89.9 109.1 -2.9 -71.3 15.5 62 62 A I T 3 S+ 0 0 9 -2,-0.8 -1,-0.1 1,-0.3 6,-0.1 0.574 88.3 69.5 -71.9 -7.8 -5.1 -69.0 13.4 63 63 A T T 3 S+ 0 0 53 1,-0.1 2,-1.6 5,-0.0 -1,-0.3 0.614 76.7 90.5 -78.7 -13.3 -3.7 -70.5 10.1 64 64 A D <> - 0 0 71 -3,-2.2 4,-2.2 1,-0.2 3,-0.3 -0.663 67.3-171.9 -77.9 86.3 -5.6 -73.7 11.2 65 65 A S H > S+ 0 0 63 -2,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.825 74.5 50.7 -56.0 -42.0 -8.7 -72.5 9.3 66 66 A Q H > S+ 0 0 155 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.899 111.1 48.8 -67.9 -40.5 -11.2 -75.2 10.5 67 67 A R H > S+ 0 0 83 -3,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.904 110.2 52.1 -62.9 -42.6 -10.3 -74.6 14.1 68 68 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.938 107.5 52.8 -58.5 -46.6 -10.8 -70.9 13.6 69 69 A Q H X S+ 0 0 88 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.902 107.2 51.1 -56.4 -44.3 -14.2 -71.4 12.1 70 70 A R H X S+ 0 0 148 -4,-1.8 4,-1.4 1,-0.2 -1,-0.2 0.879 108.1 52.6 -65.4 -37.7 -15.4 -73.5 15.0 71 71 A L H X S+ 0 0 11 -4,-1.8 4,-0.6 2,-0.2 3,-0.4 0.946 111.5 45.6 -61.1 -47.8 -14.3 -70.9 17.5 72 72 A F H >< S+ 0 0 4 -4,-2.2 3,-1.4 1,-0.2 -2,-0.2 0.922 110.1 54.4 -63.1 -43.5 -16.3 -68.2 15.6 73 73 A E H 3< S+ 0 0 135 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.766 104.6 56.1 -61.3 -25.5 -19.3 -70.5 15.3 74 74 A A H 3< S+ 0 0 80 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.596 85.5 97.7 -82.0 -12.7 -19.3 -70.9 19.1 75 75 A L << - 0 0 12 -3,-1.4 3,-0.1 -4,-0.6 -63,-0.0 -0.644 59.9-157.9 -78.9 131.2 -19.5 -67.2 19.8 76 76 A P S S+ 0 0 119 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.787 77.1 1.6 -78.1 -26.8 -23.0 -66.0 20.6 77 77 A R - 0 0 75 -3,-0.1 2,-0.3 -64,-0.0 44,-0.1 -0.992 56.6-169.2-151.9 161.0 -22.1 -62.4 19.6 78 78 A L + 0 0 2 42,-0.4 45,-0.2 -2,-0.3 -65,-0.2 -0.938 12.0 167.4-152.4 128.8 -19.2 -60.3 18.3 79 79 A D S S+ 0 0 8 -67,-2.9 48,-2.0 -2,-0.3 2,-0.4 0.669 71.5 28.3-108.5 -32.4 -18.9 -56.6 18.2 80 80 A V E -ce 13 127B 1 -68,-1.6 -66,-2.1 46,-0.2 2,-0.4 -0.997 56.1-167.8-141.7 129.1 -15.2 -56.0 17.5 81 81 A L E -ce 14 128B 0 46,-2.1 48,-2.6 -2,-0.4 2,-0.5 -0.982 6.6-165.5-113.4 127.7 -12.5 -58.0 15.7 82 82 A V E -ce 15 129B 0 -68,-2.8 -66,-2.7 -2,-0.4 2,-1.3 -0.970 6.2-159.9-115.0 112.1 -8.9 -57.0 16.0 83 83 A N E +ce 16 130B 8 46,-2.6 48,-1.1 -2,-0.5 -66,-0.1 -0.753 38.8 140.5 -90.6 84.2 -6.6 -58.6 13.5 84 84 A N + 0 0 25 -2,-1.3 -67,-0.2 -68,-0.6 -1,-0.2 0.626 27.1 117.2-101.3 -16.5 -3.3 -58.1 15.4 85 85 A A + 0 0 15 -3,-0.2 2,-0.3 20,-0.1 46,-0.1 -0.270 37.9 139.9 -58.8 128.4 -1.6 -61.5 14.6 86 86 A G - 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