==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 16-NOV-06 2NWQ . COMPND 2 MOLECULE: PROBABLE SHORT-CHAIN DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR T.E.MCGRATH,M.S.KIMBER,B.BEATTIE,D.THAMBIPILLAI,A.DHARAMSI,C . 919 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29329.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 680 74.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 132 14.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 4.8 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 . 60 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 305 33.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.0 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 4 3 9 4 0 0 0 0 4 3 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 12 8 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 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 2 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 0 0 0 0 0 0 0 0 0 0 0 2 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 A S 0 0 100 0, 0.0 2,-1.1 0, 0.0 78,-0.1 0.000 360.0 360.0 360.0 162.4 18.6 60.9 79.4 2 3 A S + 0 0 41 23,-0.2 25,-3.0 77,-0.1 2,-0.4 -0.737 360.0 164.5 -96.7 92.5 22.3 61.6 78.7 3 4 A T E -a 27 0A 1 -2,-1.1 77,-2.6 23,-0.2 76,-0.7 -0.900 15.2-167.4-113.5 136.9 23.7 58.2 77.7 4 5 A L E -ab 28 80A 0 23,-3.2 25,-3.2 -2,-0.4 2,-0.4 -0.984 10.2-163.2-133.2 129.2 27.1 57.7 75.9 5 6 A F E -ab 29 81A 2 75,-1.9 77,-2.8 -2,-0.4 2,-0.4 -0.912 13.6-172.7-105.4 132.8 28.7 54.7 74.1 6 7 A I E -ab 30 82A 0 23,-2.2 25,-2.9 -2,-0.4 3,-0.4 -0.977 12.2-151.6-134.0 120.3 32.5 54.8 73.6 7 8 A T S S+ 0 0 3 75,-2.0 77,-0.4 -2,-0.4 25,-0.1 -0.700 84.6 14.8 -87.1 141.8 34.5 52.4 71.5 8 9 A G S > S+ 0 0 7 -2,-0.3 4,-1.0 48,-0.2 6,-0.5 0.954 74.4 170.6 61.6 53.5 38.1 51.8 72.6 9 10 A A T 4 S+ 0 0 0 22,-3.3 9,-0.2 -3,-0.4 23,-0.2 0.580 80.7 37.1 -78.6 -13.7 37.5 53.5 75.9 10 11 A T T 4 S+ 0 0 12 21,-0.4 -1,-0.3 4,-0.1 5,-0.1 0.614 113.0 67.4-100.4 -19.3 40.9 52.5 77.1 11 12 A S T 4 S- 0 0 39 3,-0.1 -2,-0.2 4,-0.0 -3,-0.1 0.983 106.1 -18.8 -75.3 -71.0 42.6 53.0 73.6 12 13 A G S < S- 0 0 43 -4,-1.0 4,-0.2 72,-0.0 3,-0.2 0.777 124.1 -19.1-109.4 -90.2 43.0 56.5 72.1 13 14 A F S > S+ 0 0 34 71,-0.2 4,-2.4 1,-0.1 5,-0.2 0.311 111.3 101.7-100.3 5.4 41.1 59.5 73.2 14 15 A G H > S+ 0 0 0 -6,-0.5 4,-2.0 1,-0.2 -5,-0.2 0.833 78.0 45.6 -60.7 -42.8 38.6 57.1 74.7 15 16 A E H > S+ 0 0 53 2,-0.2 4,-2.9 -7,-0.2 -1,-0.2 0.910 111.8 51.7 -70.3 -43.6 39.6 57.4 78.3 16 17 A A H > S+ 0 0 14 -4,-0.2 4,-3.1 1,-0.2 -2,-0.2 0.929 112.4 46.9 -58.6 -45.9 39.8 61.2 78.2 17 18 A C H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.890 110.5 52.7 -60.7 -44.3 36.3 61.3 76.7 18 19 A A H X S+ 0 0 0 -4,-2.0 4,-1.5 -5,-0.2 -2,-0.2 0.947 113.7 43.0 -55.4 -50.2 35.1 58.8 79.4 19 20 A R H X S+ 0 0 80 -4,-2.9 4,-1.9 2,-0.2 3,-0.2 0.945 114.6 50.1 -60.3 -51.8 36.5 61.1 82.1 20 21 A R H X S+ 0 0 60 -4,-3.1 4,-0.8 1,-0.2 -2,-0.2 0.883 113.8 43.5 -56.2 -46.8 35.2 64.3 80.5 21 22 A F H <>S+ 0 0 0 -4,-2.6 5,-2.2 1,-0.2 -1,-0.2 0.725 107.7 59.6 -76.3 -22.3 31.6 63.0 80.1 22 23 A A H ><5S+ 0 0 1 -4,-1.5 3,-1.9 -5,-0.2 -2,-0.2 0.903 99.9 57.6 -66.4 -42.9 31.6 61.5 83.6 23 24 A E H 3<5S+ 0 0 123 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.831 106.8 49.1 -50.1 -38.1 32.2 65.0 85.0 24 25 A A T 3<5S- 0 0 45 -4,-0.8 -1,-0.3 2,-0.0 -2,-0.2 0.396 118.9-116.0 -86.5 -0.4 29.0 66.0 83.2 25 26 A G T < 5 + 0 0 45 -3,-1.9 25,-0.2 1,-0.2 -3,-0.2 0.632 56.5 158.2 78.1 16.6 27.2 63.1 84.6 26 27 A W < - 0 0 8 -5,-2.2 2,-0.4 23,-0.1 -23,-0.2 -0.437 47.6-113.8 -69.6 145.4 26.4 61.2 81.4 27 28 A S E -a 3 0A 10 -25,-3.0 -23,-3.2 22,-0.1 2,-0.4 -0.711 41.8-146.6 -81.5 129.5 25.7 57.5 81.8 28 29 A L E -ac 4 51A 0 22,-3.5 24,-2.6 -2,-0.4 2,-0.5 -0.842 28.5-171.8-115.2 130.4 28.5 55.6 80.1 29 30 A V E -ac 5 52A 1 -25,-3.2 -23,-2.2 -2,-0.4 2,-0.5 -0.984 24.0-170.8-104.0 121.3 28.9 52.4 78.2 30 31 A L E -ac 6 53A 0 22,-2.3 24,-3.1 -2,-0.5 2,-0.3 -0.963 4.1-165.0-117.5 125.0 32.7 51.9 77.6 31 32 A T E + c 0 54A 1 -25,-2.9 -22,-3.3 -2,-0.5 -21,-0.4 -0.834 19.0 145.0-109.0 150.7 34.2 49.2 75.4 32 33 A G E - c 0 55A 4 22,-1.6 24,-1.9 -2,-0.3 -2,-0.0 -0.969 49.7-127.3-172.5 158.2 37.7 47.9 75.1 33 34 A R S S+ 0 0 144 -2,-0.3 2,-1.1 22,-0.2 24,-0.1 0.797 95.3 75.9 -79.1 -35.1 40.0 44.9 74.5 34 35 A R > - 0 0 101 1,-0.2 4,-2.3 22,-0.1 5,-0.2 -0.686 63.0-175.5 -86.2 96.8 41.9 45.3 77.8 35 36 A E H > S+ 0 0 98 -2,-1.1 4,-2.4 1,-0.2 -1,-0.2 0.853 77.6 49.0 -63.7 -40.2 39.5 44.1 80.4 36 37 A E H > S+ 0 0 170 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.912 116.0 42.1 -69.1 -43.7 41.6 44.9 83.5 37 38 A R H > S+ 0 0 131 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.855 114.3 52.3 -71.3 -37.3 42.3 48.5 82.5 38 39 A L H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.930 111.6 46.5 -63.1 -46.3 38.7 49.0 81.2 39 40 A Q H X S+ 0 0 96 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.787 108.3 55.3 -66.0 -33.0 37.3 47.8 84.6 40 41 A A H X S+ 0 0 66 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.884 110.1 46.3 -68.7 -40.1 39.7 50.0 86.7 41 42 A L H X S+ 0 0 9 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.883 113.7 48.1 -65.4 -44.7 38.6 53.1 84.8 42 43 A A H X S+ 0 0 5 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.910 111.3 50.9 -62.8 -45.3 34.9 52.2 85.2 43 44 A G H < S+ 0 0 52 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.886 113.8 46.0 -57.2 -41.3 35.5 51.4 88.9 44 45 A E H >< S+ 0 0 107 -4,-1.8 3,-0.8 1,-0.2 -2,-0.2 0.913 116.6 41.7 -68.1 -47.1 37.1 54.9 89.2 45 46 A L H >X S+ 0 0 5 -4,-2.8 3,-2.1 1,-0.2 4,-1.6 0.681 93.4 83.4 -78.4 -18.7 34.4 56.8 87.3 46 47 A S T 3< S+ 0 0 67 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.1 0.607 83.3 64.2 -56.1 -15.6 31.6 54.9 89.0 47 48 A A T <4 S+ 0 0 96 -3,-0.8 -1,-0.3 -4,-0.2 -2,-0.2 0.674 111.8 33.3 -80.9 -20.9 31.9 57.4 91.8 48 49 A K T <4 S- 0 0 116 -3,-2.1 2,-0.3 1,-0.3 -2,-0.2 0.635 130.8 -12.1-105.8 -24.5 30.9 60.3 89.6 49 50 A T S < S- 0 0 21 -4,-1.6 2,-0.4 -25,-0.0 -1,-0.3 -0.974 81.9 -67.5-166.6 169.7 28.4 58.6 87.2 50 51 A R - 0 0 161 -2,-0.3 -22,-3.5 -25,-0.2 2,-0.4 -0.628 51.4-178.9 -74.7 126.9 26.9 55.3 85.9 51 52 A V E -c 28 0A 23 -2,-0.4 -22,-0.2 -24,-0.2 -24,-0.1 -0.990 18.5-167.9-132.1 137.8 29.4 53.3 83.9 52 53 A L E -c 29 0A 54 -24,-2.6 -22,-2.3 -2,-0.4 2,-0.4 -0.927 14.6-154.4-125.5 102.0 29.0 49.9 82.1 53 54 A P E -c 30 0A 44 0, 0.0 2,-0.5 0, 0.0 -22,-0.2 -0.646 9.7-169.5 -79.4 131.6 32.4 48.3 81.0 54 55 A L E -c 31 0A 33 -24,-3.1 -22,-1.6 -2,-0.4 2,-0.9 -0.967 15.1-145.4-126.3 110.6 32.1 46.0 78.1 55 56 A T E +c 32 0A 63 -2,-0.5 2,-0.3 -24,-0.2 -22,-0.2 -0.670 47.5 132.2 -75.0 106.6 35.1 43.8 77.2 56 57 A L - 0 0 15 -24,-1.9 2,-0.5 -2,-0.9 -48,-0.2 -0.993 55.8-130.7-157.3 156.8 35.0 43.6 73.4 57 58 A D > - 0 0 41 -2,-0.3 3,-2.0 -24,-0.1 7,-0.2 -0.938 22.6-143.5-103.2 122.6 36.9 43.9 70.1 58 59 A V T 3 S+ 0 0 9 -2,-0.5 57,-0.2 1,-0.3 58,-0.1 0.710 96.6 68.7 -62.7 -24.4 35.0 46.1 67.7 59 60 A R T 3 S+ 0 0 94 1,-0.1 2,-1.0 56,-0.1 -1,-0.3 0.686 80.4 87.3 -62.6 -24.2 36.2 43.9 64.8 60 61 A D <> - 0 0 82 -3,-2.0 4,-2.3 1,-0.2 5,-0.2 -0.714 57.7-174.2 -89.7 98.5 33.9 41.0 66.1 61 62 A R H > S+ 0 0 74 -2,-1.0 4,-2.4 1,-0.2 -1,-0.2 0.877 82.2 48.8 -58.3 -45.9 30.5 41.6 64.6 62 63 A A H > S+ 0 0 72 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.862 112.9 46.8 -65.1 -39.9 28.8 38.8 66.5 63 64 A A H > S+ 0 0 38 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.868 114.0 47.8 -71.1 -39.2 30.2 40.0 69.9 64 65 A X H X S+ 0 0 0 -4,-2.3 4,-2.1 -7,-0.2 -2,-0.2 0.908 113.1 48.9 -65.4 -45.0 29.3 43.6 69.3 65 66 A S H X S+ 0 0 38 -4,-2.4 4,-2.0 -5,-0.2 -2,-0.2 0.903 111.8 48.2 -65.1 -42.2 25.8 42.6 68.1 66 67 A A H X S+ 0 0 45 -4,-2.3 4,-1.3 1,-0.2 -1,-0.2 0.909 111.4 51.0 -61.4 -43.2 25.2 40.4 71.2 67 68 A A H < S+ 0 0 21 -4,-2.0 4,-0.3 1,-0.2 -2,-0.2 0.875 108.9 50.6 -64.6 -39.2 26.5 43.2 73.5 68 69 A V H >< S+ 0 0 3 -4,-2.1 3,-1.2 1,-0.2 -1,-0.2 0.918 109.7 49.9 -65.7 -44.1 24.1 45.8 72.0 69 70 A D H 3< S+ 0 0 113 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.793 110.4 52.9 -61.3 -29.6 21.1 43.5 72.4 70 71 A N T 3< S+ 0 0 130 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.397 78.0 123.2 -91.9 -1.3 22.0 42.9 76.0 71 72 A L < - 0 0 17 -3,-1.2 -3,-0.0 -4,-0.3 -42,-0.0 -0.355 69.7-106.6 -57.6 139.7 22.3 46.6 77.0 72 73 A P > - 0 0 59 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 -0.216 33.8-100.0 -64.0 164.1 20.0 47.5 79.9 73 74 A E G > S+ 0 0 183 1,-0.3 3,-2.2 2,-0.2 4,-0.3 0.629 113.6 78.6 -70.9 -14.5 16.8 49.5 79.3 74 75 A E G 3 S+ 0 0 60 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.746 97.5 52.0 -61.6 -17.6 18.3 52.8 80.4 75 76 A F G < + 0 0 3 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.219 67.2 111.6-104.9 12.2 19.8 52.6 76.9 76 77 A A S < S+ 0 0 60 -3,-2.2 2,-0.4 1,-0.1 -1,-0.2 0.850 94.3 33.0 -49.9 -33.4 16.6 52.0 74.9 77 78 A T S S- 0 0 44 -3,-0.3 2,-0.4 -4,-0.3 47,-0.2 -0.955 83.0-158.2-120.8 148.1 17.5 55.4 73.7 78 79 A L - 0 0 3 45,-1.8 49,-0.3 -2,-0.4 50,-0.2 -0.990 11.1-167.4-131.5 128.8 21.1 56.6 73.3 79 80 A R + 0 0 49 -76,-0.7 53,-2.3 -2,-0.4 2,-0.3 0.926 69.8 17.0 -80.2 -47.9 22.3 60.2 73.3 80 81 A G E -bd 4 132A 0 -77,-2.6 -75,-1.9 51,-0.2 2,-0.4 -0.940 48.3-169.2-133.5 148.3 25.8 59.9 72.0 81 82 A L E -bd 5 133A 0 51,-1.8 53,-2.7 -2,-0.3 2,-0.7 -0.950 6.5-166.7-132.7 116.2 28.2 57.5 70.2 82 83 A I E -bd 6 134A 0 -77,-2.8 -75,-2.0 -2,-0.4 2,-1.4 -0.907 8.4-158.5 -97.4 106.2 31.9 58.2 70.0 83 84 A N E + d 0 135A 2 51,-2.6 53,-1.8 -2,-0.7 -77,-0.1 -0.684 38.5 143.3 -80.4 88.2 33.4 55.9 67.4 84 85 A N + 0 0 12 -2,-1.4 -71,-0.2 -77,-0.4 -1,-0.2 0.654 23.6 111.2-109.4 -20.8 37.0 56.1 68.8 85 86 A A + 0 0 14 -3,-0.2 2,-0.3 -73,-0.1 51,-0.1 -0.359 45.6 113.0 -59.3 133.8 38.4 52.5 68.3 86 87 A G - 0 0 27 -2,-0.1 2,-0.3 26,-0.1 19,-0.1 -0.887 38.1-160.8 168.0 157.0 41.1 52.6 65.6 87 88 A L - 0 0 43 -2,-0.3 2,-0.4 18,-0.2 22,-0.2 -0.983 16.1-138.1-153.3 159.8 44.8 52.1 65.1 88 89 A A - 0 0 59 -2,-0.3 3,-0.1 21,-0.0 -2,-0.0 -0.945 12.5-158.6-112.3 144.4 47.8 52.8 62.8 89 90 A L - 0 0 68 1,-0.4 3,-0.2 -2,-0.4 2,-0.1 -0.198 55.2 -64.2-120.6 46.0 50.3 50.0 62.2 90 91 A G - 0 0 47 1,-0.1 -1,-0.4 7,-0.0 61,-0.2 -0.264 40.8-101.0 103.1 171.1 53.4 51.8 61.1 91 92 A T + 0 0 98 -3,-0.1 -1,-0.1 -2,-0.1 57,-0.1 -0.075 59.9 144.6-123.8 27.8 54.6 54.0 58.1 92 93 A D - 0 0 93 -3,-0.2 5,-0.1 55,-0.1 -3,-0.1 -0.269 66.1 -83.2 -54.9 152.1 56.6 51.4 56.0 93 94 A P > - 0 0 56 0, 0.0 3,-2.1 0, 0.0 4,-0.4 -0.389 41.6-118.4 -56.7 139.9 56.4 51.8 52.3 94 95 A A G > S+ 0 0 0 1,-0.3 3,-1.7 2,-0.2 -2,-0.1 0.852 110.5 62.6 -48.0 -41.3 53.3 50.1 51.0 95 96 A Q G 3 S+ 0 0 40 1,-0.3 -1,-0.3 301,-0.1 261,-0.0 0.592 108.7 41.0 -68.4 -12.6 55.3 47.6 48.9 96 97 A S G < S+ 0 0 60 -3,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.373 91.6 120.4-111.2 2.0 57.0 46.1 51.9 97 98 A C < - 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