==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 26-JUL-11 3T4X . COMPND 2 MOLECULE: OXIDOREDUCTASE, SHORT CHAIN DEHYDROGENASE/REDUCTA . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR E.V.FILIPPOVA,Z.WAWRZAK,T.SKARINA,A.EDWARDS,A.SAVCHENKO,W.F. . 530 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24505.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 405 76.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 71 13.4 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 . 45 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 194 36.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.1 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 4 0 2 0 2 0 1 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 6 1 1 2 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 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 0 A A 0 0 136 0, 0.0 2,-1.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -36.9 52.0 50.6 -5.5 2 1 A X - 0 0 124 1,-0.1 2,-0.3 2,-0.0 243,-0.0 -0.555 360.0-143.4 -69.2 96.0 48.3 49.5 -5.1 3 2 A H - 0 0 137 -2,-1.3 242,-0.3 1,-0.2 -1,-0.1 -0.453 11.9-154.0 -69.8 123.1 46.8 52.7 -3.7 4 3 A X - 0 0 54 -2,-0.3 241,-0.2 239,-0.1 -1,-0.2 0.675 20.9-154.9 -66.0 -18.2 44.2 52.2 -1.1 5 4 A Q + 0 0 102 238,-0.1 27,-0.1 1,-0.1 -2,-0.1 0.884 46.2 135.5 40.1 55.8 42.7 55.6 -2.1 6 5 A L > + 0 0 1 25,-0.5 3,-1.8 237,-0.1 28,-0.3 0.663 26.6 113.0-103.3 -16.7 41.0 56.1 1.3 7 6 A K T 3 S+ 0 0 96 24,-0.3 26,-0.2 1,-0.3 3,-0.1 -0.263 82.7 19.3 -57.6 134.7 41.9 59.8 1.9 8 7 A G T 3 S+ 0 0 69 24,-1.0 2,-0.3 1,-0.3 -1,-0.3 0.235 96.2 118.8 89.0 -14.9 38.9 62.1 1.9 9 8 A K < - 0 0 68 -3,-1.8 25,-3.5 23,-0.1 2,-0.6 -0.665 58.9-135.0 -89.3 142.4 36.4 59.3 2.5 10 9 A T E -a 34 0A 19 -2,-0.3 76,-2.5 23,-0.2 75,-1.2 -0.836 22.4-169.9 -97.4 120.7 34.1 59.2 5.6 11 10 A A E -ab 35 86A 0 23,-3.8 25,-2.8 -2,-0.6 2,-0.7 -0.945 11.9-159.4-119.3 128.1 33.8 55.9 7.3 12 11 A L E -ab 36 87A 0 74,-3.0 76,-2.5 -2,-0.5 2,-0.7 -0.887 7.4-171.0-103.1 115.7 31.4 55.0 10.1 13 12 A V E > -ab 37 88A 0 23,-1.6 25,-0.9 -2,-0.7 3,-0.7 -0.860 16.3-147.3-108.1 102.0 32.5 52.0 12.1 14 13 A T T 3 S+ 0 0 0 74,-2.1 76,-0.1 -2,-0.7 25,-0.1 -0.286 76.6 6.3 -68.7 155.5 29.6 51.0 14.4 15 14 A G T 3 S+ 0 0 23 1,-0.1 3,-0.3 75,-0.1 6,-0.3 0.848 88.0 143.7 38.5 51.5 30.4 49.5 17.9 16 15 A S < + 0 0 0 22,-1.8 23,-0.2 -3,-0.7 -1,-0.1 0.039 28.6 101.0-109.5 27.0 34.1 50.2 17.3 17 16 A T S S+ 0 0 27 21,-0.5 2,-0.3 20,-0.1 -1,-0.2 0.647 94.9 12.2 -81.2 -12.3 35.4 51.2 20.7 18 17 A A S >> S+ 0 0 37 -3,-0.3 4,-2.4 172,-0.0 3,-0.7 -0.878 104.7 8.1-149.8-178.9 36.8 47.7 21.0 19 18 A G H 3> S- 0 0 11 -2,-0.3 4,-1.9 1,-0.2 3,-0.2 0.010 120.6 -11.1 44.2-140.0 37.8 44.4 19.4 20 19 A I H 3> S+ 0 0 25 1,-0.2 4,-3.3 2,-0.2 -1,-0.2 0.842 136.9 58.9 -56.9 -38.8 37.5 44.0 15.7 21 20 A G H <> S+ 0 0 0 -3,-0.7 4,-2.4 -6,-0.3 -1,-0.2 0.936 105.3 47.3 -56.9 -51.4 35.7 47.3 15.5 22 21 A K H X S+ 0 0 53 -4,-2.4 4,-2.5 -7,-0.2 -1,-0.2 0.894 114.2 48.3 -58.8 -41.1 38.5 49.2 17.1 23 22 A A H X S+ 0 0 12 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.958 107.9 54.3 -65.0 -49.5 41.0 47.5 14.8 24 23 A I H X S+ 0 0 0 -4,-3.3 4,-2.3 1,-0.2 5,-0.2 0.958 111.1 45.6 -48.0 -59.7 39.0 48.3 11.7 25 24 A A H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 5,-0.3 0.946 108.3 55.2 -48.8 -61.9 38.9 51.9 12.6 26 25 A T H X S+ 0 0 28 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.891 109.0 49.9 -36.4 -58.2 42.6 52.2 13.4 27 26 A S H X S+ 0 0 23 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.904 109.9 48.7 -52.4 -52.2 43.4 50.7 9.9 28 27 A L H <>S+ 0 0 0 -4,-2.3 5,-1.8 -5,-0.2 -1,-0.2 0.942 111.8 48.4 -58.5 -41.7 41.1 53.1 8.1 29 28 A V H ><5S+ 0 0 9 -4,-2.8 3,-2.1 1,-0.2 -2,-0.2 0.936 108.2 56.1 -65.4 -36.0 42.6 56.2 9.9 30 29 A A H 3<5S+ 0 0 39 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.898 105.7 53.6 -54.8 -41.0 46.1 54.8 9.1 31 30 A E T 3<5S- 0 0 86 -4,-2.1 -25,-0.5 -5,-0.2 -24,-0.3 0.323 125.2 -99.2 -80.8 8.0 45.0 54.9 5.5 32 31 A G T < 5S+ 0 0 29 -3,-2.1 -24,-1.0 1,-0.3 -3,-0.2 0.417 75.5 139.1 93.7 -2.7 43.9 58.5 5.4 33 32 A A < - 0 0 1 -5,-1.8 2,-0.7 -26,-0.2 27,-0.5 -0.304 58.4-114.9 -76.0 159.8 40.2 58.0 5.8 34 33 A N E -ac 10 60A 32 -25,-3.5 -23,-3.8 -28,-0.3 2,-0.4 -0.885 41.4-163.2 -94.9 117.1 37.9 60.2 8.0 35 34 A V E -ac 11 61A 0 25,-2.6 27,-0.8 -2,-0.7 2,-0.7 -0.836 18.9-153.8-113.6 139.2 36.6 57.8 10.7 36 35 A L E -ac 12 62A 1 -25,-2.8 -23,-1.6 -2,-0.4 2,-0.4 -0.911 15.7-151.2-112.0 112.0 33.7 58.1 13.1 37 36 A I E -ac 13 63A 0 25,-1.2 27,-3.5 -2,-0.7 2,-0.4 -0.675 17.4-169.1 -81.9 127.2 34.2 56.1 16.3 38 37 A N E + c 0 64A 2 -25,-0.9 -22,-1.8 -2,-0.4 -21,-0.5 -0.978 19.6 141.4-129.3 128.5 31.0 54.9 17.8 39 38 A G E - c 0 65A 6 25,-0.9 27,-1.8 -2,-0.4 3,-0.1 -0.917 50.8-117.8-148.2 167.7 30.2 53.4 21.2 40 39 A R S S+ 0 0 164 -2,-0.3 2,-0.7 25,-0.2 -1,-0.1 0.953 97.3 64.3 -73.8 -50.0 27.3 53.6 23.7 41 40 A R S >> S- 0 0 59 1,-0.1 3,-1.6 -3,-0.1 4,-1.4 -0.671 71.2-148.2 -87.3 111.8 29.5 54.9 26.5 42 41 A E H 3> S+ 0 0 128 -2,-0.7 4,-1.8 1,-0.3 5,-0.2 0.725 97.6 63.5 -39.0 -36.6 31.1 58.4 26.1 43 42 A E H 3> S+ 0 0 142 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.924 105.2 43.3 -55.8 -53.3 34.0 57.1 28.3 44 43 A N H <> S+ 0 0 57 -3,-1.6 4,-2.6 2,-0.2 5,-0.2 0.833 108.1 58.4 -66.4 -37.1 35.0 54.5 25.8 45 44 A V H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.959 112.2 39.2 -61.5 -50.9 34.7 56.7 22.7 46 45 A N H X S+ 0 0 60 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.886 114.0 54.9 -65.9 -38.7 37.2 59.3 23.9 47 46 A E H X S+ 0 0 120 -4,-1.9 4,-2.3 -5,-0.2 -1,-0.2 0.921 111.6 44.7 -58.8 -46.1 39.4 56.6 25.4 48 47 A T H X S+ 0 0 2 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.883 111.7 52.7 -65.1 -42.0 39.5 54.9 21.9 49 48 A I H X S+ 0 0 17 -4,-2.4 4,-2.3 -5,-0.2 5,-0.3 0.908 107.3 52.8 -61.9 -38.8 40.0 58.2 20.2 50 49 A K H X S+ 0 0 139 -4,-2.7 4,-3.0 2,-0.2 -2,-0.2 0.961 108.8 49.6 -61.9 -50.3 43.0 58.8 22.6 51 50 A E H X S+ 0 0 95 -4,-2.3 4,-1.1 1,-0.2 -2,-0.2 0.953 110.0 50.3 -51.6 -55.6 44.6 55.5 21.6 52 51 A I H >X S+ 0 0 2 -4,-2.4 4,-2.7 1,-0.2 3,-0.7 0.881 114.4 42.4 -54.3 -46.9 44.2 56.1 17.9 53 52 A R H 3< S+ 0 0 116 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.921 102.9 66.7 -66.5 -41.7 45.8 59.6 18.0 54 53 A A H 3< S+ 0 0 87 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.2 0.802 115.7 31.7 -47.8 -27.5 48.5 58.4 20.3 55 54 A Q H << S+ 0 0 119 -4,-1.1 -2,-0.2 -3,-0.7 -1,-0.2 0.795 131.8 30.3 -98.5 -37.8 49.5 56.3 17.3 56 55 A Y >< - 0 0 90 -4,-2.7 3,-1.5 -5,-0.2 -1,-0.2 -0.850 61.1-178.4-126.4 94.5 48.5 58.6 14.4 57 56 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.875 84.8 55.7 -60.3 -37.3 48.7 62.3 15.3 58 57 A D T 3 S+ 0 0 164 -5,-0.1 2,-0.1 2,-0.1 -5,-0.1 0.160 84.1 143.9 -82.4 20.9 47.4 63.4 11.9 59 58 A A < - 0 0 14 -3,-1.5 2,-0.8 -6,-0.1 -25,-0.1 -0.318 46.1-145.7 -65.0 135.9 44.4 61.2 12.4 60 59 A I E +c 34 0A 92 -27,-0.5 -25,-2.6 -31,-0.2 2,-0.2 -0.907 39.2 150.4-105.9 105.9 41.0 62.4 11.2 61 60 A L E -c 35 0A 7 -2,-0.8 -25,-0.2 -27,-0.2 -27,-0.0 -0.716 29.8-165.0-124.8 176.7 38.4 61.2 13.7 62 61 A Q E -c 36 0A 89 -27,-0.8 -25,-1.2 -2,-0.2 2,-0.2 -0.800 24.9-125.0-166.1 120.9 35.0 62.2 15.0 63 62 A P E -c 37 0A 58 0, 0.0 2,-0.4 0, 0.0 -25,-0.2 -0.545 21.7-173.0 -74.9 134.3 33.3 60.8 18.1 64 63 A V E -c 38 0A 4 -27,-3.5 -25,-0.9 -2,-0.2 2,-0.8 -0.841 1.4-174.4-127.8 91.9 29.9 59.3 17.7 65 64 A V E +c 39 0A 70 -2,-0.4 2,-0.3 -27,-0.2 -25,-0.2 -0.804 35.5 117.7 -90.9 110.8 28.4 58.5 21.1 66 65 A A - 0 0 13 -27,-1.8 2,-1.0 -2,-0.8 -2,-0.1 -0.954 66.9-116.5-165.0 155.3 25.1 56.7 20.4 67 66 A D > - 0 0 50 -2,-0.3 3,-2.1 1,-0.1 6,-0.5 -0.867 25.4-169.7-101.2 97.4 23.6 53.3 21.0 68 67 A L T 3 S+ 0 0 1 -2,-1.0 53,-0.1 1,-0.3 -1,-0.1 0.524 79.3 78.0 -69.8 3.7 23.1 52.1 17.5 69 68 A G T 3 S+ 0 0 6 48,-0.1 2,-0.3 47,-0.1 -1,-0.3 0.350 87.8 72.8 -88.2 3.9 21.1 49.3 19.0 70 69 A T S <> S- 0 0 45 -3,-2.1 4,-1.8 1,-0.1 5,-0.2 -0.900 84.6-125.2-119.5 152.5 18.2 51.8 19.5 71 70 A E H > S+ 0 0 94 -2,-0.3 4,-1.8 1,-0.2 -1,-0.1 0.892 113.6 46.0 -58.1 -36.9 15.8 53.3 17.0 72 71 A Q H > S+ 0 0 108 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.835 104.1 57.0 -79.1 -35.5 16.8 56.8 18.3 73 72 A G H > S+ 0 0 5 -6,-0.5 4,-2.5 1,-0.2 5,-0.2 0.949 112.1 46.8 -59.1 -44.3 20.6 56.3 18.4 74 73 A C H X S+ 0 0 2 -4,-1.8 4,-2.2 -7,-0.4 -2,-0.2 0.935 109.7 51.0 -61.8 -48.7 20.2 55.5 14.7 75 74 A Q H X S+ 0 0 94 -4,-1.8 4,-2.5 -5,-0.2 -1,-0.2 0.912 112.2 49.4 -55.4 -46.2 18.0 58.5 14.0 76 75 A D H X S+ 0 0 85 -4,-2.8 4,-2.7 2,-0.2 5,-0.2 0.975 110.4 46.6 -57.1 -63.6 20.5 60.8 15.7 77 76 A V H X S+ 0 0 4 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.838 114.2 50.7 -51.2 -36.7 23.6 59.7 13.9 78 77 A I H < S+ 0 0 36 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.950 110.6 45.9 -67.6 -50.2 21.7 59.9 10.6 79 78 A E H < S+ 0 0 171 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.917 121.4 42.1 -57.3 -40.3 20.4 63.4 11.1 80 79 A K H < S+ 0 0 143 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.963 120.2 33.3 -77.8 -55.7 23.9 64.4 12.3 81 80 A Y < + 0 0 36 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.1 -0.598 68.2 163.9-106.8 81.3 26.4 62.7 9.9 82 81 A P + 0 0 66 0, 0.0 2,-0.8 0, 0.0 -1,-0.2 0.854 59.3 61.1 -63.4 -43.2 24.5 62.7 6.6 83 82 A K + 0 0 112 45,-0.0 2,-0.4 46,-0.0 42,-0.0 -0.798 58.7 157.4 -95.2 106.0 27.3 62.0 4.3 84 83 A V - 0 0 1 -2,-0.8 -73,-0.1 41,-0.1 3,-0.1 -0.994 20.1-174.2-127.6 124.6 29.1 58.7 4.9 85 84 A D S S+ 0 0 18 -75,-1.2 51,-1.4 -2,-0.4 2,-0.4 0.688 78.2 38.6 -85.9 -25.1 31.1 57.1 2.0 86 85 A I E -bd 11 136A 2 -76,-2.5 -74,-3.0 49,-0.2 2,-0.6 -0.955 63.7-171.8-137.4 119.7 31.9 53.9 3.9 87 86 A L E -bd 12 137A 1 49,-2.9 51,-2.5 -2,-0.4 2,-0.7 -0.914 1.2-172.0-116.8 110.1 29.6 52.0 6.3 88 87 A I E -bd 13 138A 0 -76,-2.5 -74,-2.1 -2,-0.6 2,-1.5 -0.892 11.4-156.3-100.8 110.2 31.0 49.2 8.4 89 88 A N E + d 0 139A 2 49,-3.3 51,-3.1 -2,-0.7 -76,-0.1 -0.736 42.3 139.3 -88.1 87.9 28.2 47.4 10.2 90 89 A N + 0 0 21 -2,-1.5 -1,-0.2 49,-0.2 -75,-0.1 0.731 26.5 114.9 -99.5 -38.9 30.4 46.0 12.9 91 90 A L + 0 0 22 -3,-0.4 2,-0.3 26,-0.0 27,-0.1 -0.127 40.4 137.0 -44.8 118.9 28.0 46.5 15.8 92 91 A G - 0 0 30 -77,-0.2 2,-0.3 25,-0.1 22,-0.1 -0.958 30.4-165.9-159.2 159.1 27.1 43.0 17.0 93 92 A I - 0 0 58 -2,-0.3 2,-0.1 17,-0.1 21,-0.1 -0.901 4.2-176.4-158.5 127.4 26.7 41.3 20.4 94 93 A F - 0 0 132 -2,-0.3 58,-0.0 61,-0.0 -2,-0.0 -0.439 6.2-173.5-112.9-172.7 26.4 37.7 21.6 95 94 A E - 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