==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 12-JAN-12 4DA9 . COMPND 2 MOLECULE: SHORT-CHAIN DEHYDROGENASE/REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SINORHIZOBIUM MELILOTI; . AUTHOR V.N.MALASHKEVICH,R.BHOSLE,R.TORO,R.SEIDEL,S.C.ALMO,NEW YORK . 874 16 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36875.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 671 76.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 141 16.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 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 . 65 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 94 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 316 36.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 31 3.5 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 4 0 2 1 0 12 1 0 0 0 1 0 3 1 3 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 4 5 11 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 . 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 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 0 A X 0 0 143 0, 0.0 3,-0.1 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 -10.3 63.4 14.2 59.4 2 1 A X + 0 0 182 1,-0.2 2,-0.4 2,-0.0 0, 0.0 0.965 360.0 37.7 -64.9 -45.3 64.6 10.8 58.3 3 2 A T S S- 0 0 85 1,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.854 86.0-126.9-117.5 131.5 67.6 12.4 56.7 4 3 A Q - 0 0 188 -2,-0.4 2,-0.3 -3,-0.1 -2,-0.0 -0.582 21.5-145.0 -82.7 136.5 69.6 15.2 58.1 5 4 A K - 0 0 154 -2,-0.3 2,-0.1 1,-0.0 -1,-0.0 -0.792 16.7-115.9-101.8 142.0 70.2 18.2 55.8 6 5 A A - 0 0 58 -2,-0.3 -1,-0.0 1,-0.1 3,-0.0 -0.429 23.2-121.6 -64.4 142.9 73.4 20.3 55.9 7 6 A R - 0 0 76 -2,-0.1 25,-0.2 25,-0.1 24,-0.1 -0.834 38.2-123.5 -74.6 119.6 73.2 23.9 56.9 8 7 A P - 0 0 38 0, 0.0 25,-2.4 0, 0.0 2,-0.5 -0.368 25.3-118.0 -66.9 155.3 74.5 25.6 53.7 9 8 A V E -a 33 0A 2 23,-0.2 78,-2.6 25,-0.1 79,-2.1 -0.826 26.6-169.6-107.0 124.6 77.5 27.9 54.3 10 9 A A E -ab 34 88A 0 23,-2.9 25,-3.1 -2,-0.5 2,-0.6 -0.947 12.1-155.4-113.8 128.2 77.6 31.7 53.6 11 10 A I E -ab 35 89A 0 77,-3.0 79,-3.1 -2,-0.5 2,-0.6 -0.895 15.3-172.9 -92.2 123.4 80.6 34.0 53.6 12 11 A V E > -ab 36 90A 0 23,-2.4 3,-1.4 -2,-0.6 25,-1.2 -0.939 12.6-148.5-118.7 105.8 79.4 37.5 54.3 13 12 A T E 3 S+a 37 0A 14 77,-2.3 25,-0.1 -2,-0.6 79,-0.1 -0.496 85.9 9.7 -75.8 145.5 82.2 40.1 53.9 14 13 A G T > S+ 0 0 33 23,-1.4 3,-1.0 -2,-0.2 7,-0.3 0.779 87.0 146.1 55.4 26.0 81.9 43.1 56.2 15 14 A G T < + 0 0 0 -3,-1.4 9,-0.2 22,-0.6 -1,-0.1 0.483 43.3 88.2 -72.5 0.5 79.1 41.1 57.9 16 15 A R T 3 S- 0 0 58 21,-0.4 2,-0.3 -4,-0.1 -1,-0.2 0.800 99.6 -5.7 -68.3 -33.1 80.0 42.5 61.3 17 16 A R S X> S+ 0 0 168 -3,-1.0 4,-1.0 31,-0.0 3,-0.5 -0.906 104.8 18.3-154.2 173.1 77.7 45.6 61.1 18 17 A G H 3> S- 0 0 40 -2,-0.3 4,-2.0 1,-0.2 3,-0.5 -0.144 122.1 -12.3 58.8-145.2 75.4 47.7 58.9 19 18 A I H 3> S+ 0 0 44 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.929 136.0 60.6 -55.7 -48.0 73.9 46.1 55.8 20 19 A G H <> S+ 0 0 1 -3,-0.5 4,-2.1 -6,-0.3 -1,-0.2 0.867 106.7 44.8 -41.6 -49.0 76.3 43.2 56.1 21 20 A L H X S+ 0 0 19 -4,-1.0 4,-2.6 -3,-0.5 -1,-0.2 0.862 108.4 56.1 -73.1 -36.5 74.9 42.3 59.6 22 21 A G H X S+ 0 0 3 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.889 111.1 47.5 -55.3 -38.6 71.4 42.6 58.3 23 22 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.908 109.8 49.5 -70.7 -42.8 72.4 40.1 55.7 24 23 A A H X S+ 0 0 0 -4,-2.1 4,-3.1 2,-0.2 5,-0.2 0.903 110.7 52.0 -64.9 -42.6 74.0 37.6 58.1 25 24 A R H X S+ 0 0 92 -4,-2.6 4,-3.5 2,-0.2 5,-0.2 0.957 110.9 46.5 -52.1 -56.9 71.0 37.7 60.4 26 25 A A H X S+ 0 0 13 -4,-1.8 4,-1.5 1,-0.2 -2,-0.2 0.896 116.0 45.3 -59.8 -39.1 68.6 36.9 57.6 27 26 A L H <>S+ 0 0 0 -4,-2.3 5,-2.4 2,-0.2 -1,-0.2 0.945 114.3 48.1 -71.7 -44.5 70.8 34.1 56.3 28 27 A A H ><5S+ 0 0 0 -4,-3.1 3,-1.9 1,-0.2 -2,-0.2 0.959 112.4 49.8 -54.5 -50.5 71.3 32.7 59.8 29 28 A A H 3<5S+ 0 0 68 -4,-3.5 -1,-0.2 1,-0.3 -2,-0.2 0.802 109.3 52.7 -62.5 -28.2 67.6 32.9 60.5 30 29 A S T 3<5S- 0 0 61 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.226 130.9 -83.2 -98.7 15.6 66.9 31.1 57.2 31 30 A G T < 5S+ 0 0 21 -3,-1.9 2,-0.3 1,-0.3 -3,-0.2 0.574 81.6 132.2 107.7 11.7 69.1 28.1 57.9 32 31 A F < - 0 0 9 -5,-2.4 2,-0.3 -25,-0.2 -1,-0.3 -0.698 50.3-134.4 -95.8 144.5 72.7 29.1 56.9 33 32 A D E -a 9 0A 11 -25,-2.4 -23,-2.9 -2,-0.3 2,-0.4 -0.709 36.2-136.0 -82.7 152.0 75.9 28.6 58.8 34 33 A I E -ac 10 59A 0 24,-2.4 26,-2.9 -2,-0.3 2,-0.5 -0.928 28.3-176.5-128.9 131.1 77.9 31.9 58.6 35 34 A A E -ac 11 60A 0 -25,-3.1 -23,-2.4 -2,-0.4 2,-0.4 -0.966 17.4-168.1-119.1 113.9 81.5 33.0 58.1 36 35 A I E -ac 12 61A 1 24,-3.0 26,-3.1 -2,-0.5 2,-0.3 -0.843 2.0-160.8 -99.8 137.6 82.1 36.7 58.4 37 36 A T E +ac 13 62A 3 -25,-1.2 -23,-1.4 -2,-0.4 -22,-0.6 -0.832 30.0 116.8-111.4 155.7 85.3 38.4 57.3 38 37 A G E - c 0 63A 17 24,-1.5 26,-1.9 -2,-0.3 -2,-0.0 -0.935 63.9-107.6 166.8 174.5 86.6 41.9 58.4 39 38 A I S S+ 0 0 127 -2,-0.3 24,-0.1 24,-0.2 26,-0.1 0.524 71.2 127.8-101.1 -10.2 89.4 43.7 60.2 40 39 A G - 0 0 9 24,-0.1 -2,-0.1 1,-0.1 5,-0.0 0.019 63.4-102.9 -49.6 150.9 87.3 44.5 63.3 41 40 A D > - 0 0 88 1,-0.1 4,-1.3 22,-0.0 3,-0.5 -0.238 30.9-103.0 -74.5 165.6 88.6 43.7 66.7 42 41 A A H > S+ 0 0 56 1,-0.2 4,-2.1 2,-0.2 3,-0.1 0.842 118.3 55.3 -56.9 -39.9 87.4 40.7 68.9 43 42 A E H 4 S+ 0 0 143 1,-0.2 -1,-0.2 2,-0.2 -3,-0.0 0.841 107.1 51.2 -67.8 -33.2 85.2 42.8 71.2 44 43 A G H 4 S+ 0 0 25 -3,-0.5 4,-0.4 1,-0.2 -1,-0.2 0.856 115.0 43.1 -63.9 -36.3 83.3 44.2 68.3 45 44 A V H >X S+ 0 0 4 -4,-1.3 4,-2.1 1,-0.2 3,-0.8 0.814 94.2 78.7 -84.5 -33.5 82.6 40.7 66.9 46 45 A A H 3X S+ 0 0 56 -4,-2.1 4,-2.4 1,-0.3 5,-0.2 0.863 94.1 44.5 -52.8 -53.2 81.7 38.9 70.1 47 46 A P H 3> S+ 0 0 83 0, 0.0 4,-2.3 0, 0.0 -1,-0.3 0.809 112.3 55.1 -66.9 -24.6 78.1 40.0 70.5 48 47 A V H <> S+ 0 0 12 -3,-0.8 4,-2.8 -4,-0.4 5,-0.3 0.915 108.7 46.3 -67.4 -46.6 77.4 39.5 66.8 49 48 A I H X S+ 0 0 52 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.923 113.9 50.3 -59.7 -45.7 78.6 35.8 66.9 50 49 A A H X S+ 0 0 65 -4,-2.4 4,-1.5 -5,-0.2 -2,-0.2 0.925 113.9 44.3 -58.6 -46.9 76.5 35.3 70.1 51 50 A E H X S+ 0 0 74 -4,-2.3 4,-1.2 2,-0.2 3,-0.5 0.967 114.9 46.2 -63.2 -54.6 73.4 36.8 68.4 52 51 A L H ><>S+ 0 0 0 -4,-2.8 5,-1.2 1,-0.3 3,-0.5 0.881 110.0 55.0 -57.8 -41.3 73.7 35.0 65.1 53 52 A S H ><5S+ 0 0 50 -4,-2.6 3,-1.8 -5,-0.3 -1,-0.3 0.867 100.2 62.5 -57.3 -35.7 74.4 31.8 67.1 54 53 A G H 3<5S+ 0 0 67 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.869 94.4 59.8 -55.7 -41.4 71.1 32.5 68.8 55 54 A L T <<5S- 0 0 76 -4,-1.2 -1,-0.3 -3,-0.5 -24,-0.2 0.279 129.9 -94.2 -72.2 8.5 69.2 32.2 65.5 56 55 A G T < 5S+ 0 0 45 -3,-1.8 2,-0.3 1,-0.3 -3,-0.2 0.546 84.2 127.7 91.4 9.9 70.5 28.6 65.2 57 56 A A < - 0 0 8 -5,-1.2 2,-0.6 -24,-0.1 -1,-0.3 -0.661 59.1-130.3 -97.9 151.9 73.7 29.2 63.1 58 57 A R - 0 0 118 -2,-0.3 -24,-2.4 -30,-0.0 2,-0.4 -0.909 39.6-165.9 -92.0 128.3 77.3 28.1 63.6 59 58 A V E -c 34 0A 14 -2,-0.6 2,-0.4 -26,-0.2 -24,-0.2 -0.957 17.2-176.3-125.9 132.5 79.2 31.3 63.1 60 59 A I E -c 35 0A 29 -26,-2.9 -24,-3.0 -2,-0.4 2,-0.5 -0.966 13.3-150.7-123.2 149.6 82.8 32.2 62.6 61 60 A F E -c 36 0A 32 -2,-0.4 2,-0.6 -26,-0.2 -24,-0.2 -0.972 8.3-162.6-111.2 130.6 84.7 35.5 62.3 62 61 A L E -c 37 0A 25 -26,-3.1 -24,-1.5 -2,-0.5 2,-0.9 -0.965 11.0-147.9-114.0 112.7 87.8 35.6 60.2 63 62 A R E +c 38 0A 131 -2,-0.6 2,-0.3 -26,-0.2 -24,-0.2 -0.756 46.6 131.3 -82.1 104.4 90.0 38.6 60.8 64 63 A A - 0 0 15 -26,-1.9 2,-0.9 -2,-0.9 -26,-0.2 -0.979 58.6-123.8-156.9 144.3 91.6 39.3 57.5 65 64 A D > - 0 0 86 -2,-0.3 3,-2.0 1,-0.1 6,-0.3 -0.830 18.9-164.6 -93.2 101.6 92.0 42.4 55.2 66 65 A L T 3 S+ 0 0 31 -2,-0.9 -1,-0.1 1,-0.3 54,-0.1 0.693 84.4 71.5 -63.6 -16.1 90.5 41.4 51.9 67 66 A A T 3 S+ 0 0 24 1,-0.1 2,-0.9 -3,-0.1 -1,-0.3 0.810 87.0 76.0 -63.1 -29.7 92.3 44.3 50.2 68 67 A D S X S- 0 0 79 -3,-2.0 3,-2.2 1,-0.2 4,-0.3 -0.757 72.7-159.7 -90.2 104.5 95.4 42.2 50.7 69 68 A L G > S+ 0 0 43 -2,-0.9 3,-1.3 1,-0.3 4,-0.5 0.749 85.8 65.5 -56.6 -29.2 95.4 39.4 48.1 70 69 A S G 3 S+ 0 0 100 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.634 95.7 59.3 -73.6 -9.7 97.8 37.2 50.0 71 70 A S G <> S+ 0 0 23 -3,-2.2 4,-1.8 -6,-0.3 -1,-0.2 0.574 86.0 82.2 -86.8 -10.0 95.2 36.8 52.8 72 71 A H H <> S+ 0 0 8 -3,-1.3 4,-2.8 -4,-0.3 5,-0.2 0.935 87.6 47.1 -64.9 -52.1 92.6 35.3 50.5 73 72 A Q H > S+ 0 0 98 -4,-0.5 4,-2.6 1,-0.2 -1,-0.2 0.908 113.3 49.3 -59.7 -42.4 93.7 31.7 50.4 74 73 A A H > S+ 0 0 66 -4,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.905 112.4 49.2 -63.4 -38.9 94.1 31.4 54.2 75 74 A T H X S+ 0 0 9 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.926 111.8 46.9 -68.3 -44.7 90.7 33.0 54.6 76 75 A V H X S+ 0 0 1 -4,-2.8 4,-2.3 1,-0.2 3,-0.3 0.935 113.2 50.5 -61.2 -45.4 89.0 30.6 52.2 77 76 A D H X S+ 0 0 84 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.795 103.9 57.2 -63.5 -32.4 90.8 27.7 53.8 78 77 A A H X S+ 0 0 40 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.898 109.1 47.7 -70.9 -32.4 89.7 28.7 57.3 79 78 A V H >X>S+ 0 0 0 -4,-1.6 4,-2.6 -3,-0.3 3,-0.6 0.965 112.8 45.9 -66.0 -56.4 86.1 28.5 56.1 80 79 A V H 3X5S+ 0 0 53 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.924 111.1 55.7 -53.8 -41.9 86.5 25.1 54.4 81 80 A A H 3<5S+ 0 0 86 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.843 113.2 40.7 -62.3 -31.2 88.3 23.9 57.6 82 81 A E H <<5S+ 0 0 86 -4,-1.2 -2,-0.2 -3,-0.6 -1,-0.2 0.902 137.4 10.1 -81.5 -40.6 85.3 24.9 59.8 83 82 A F H <5S- 0 0 28 -4,-2.6 -3,-0.2 2,-0.2 -2,-0.2 0.552 84.3-132.5-120.1 -18.5 82.4 23.7 57.6 84 83 A G S < - 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