==== 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 FLAVOPROTEIN 18-SEP-08 3EK3 . COMPND 2 MOLECULE: NITROREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES FRAGILIS NCTC 9343; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 187 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11012.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 121 64.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 12.3 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 . 14 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 60 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 1 1 0 1 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 1 0 0 0 2 0 1 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 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 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 3 A T 0 0 134 0, 0.0 2,-0.3 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 167.6 -8.3 47.8 34.5 2 4 A N > - 0 0 85 1,-0.1 4,-2.4 0, 0.0 5,-0.2 -0.933 360.0 -85.1-161.0 177.2 -5.0 48.4 32.8 3 5 A E H > S+ 0 0 174 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.894 125.6 50.1 -63.5 -37.2 -3.3 47.7 29.4 4 6 A V H > S+ 0 0 97 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.950 112.3 46.0 -63.5 -50.1 -2.4 44.1 30.4 5 7 A L H > S+ 0 0 86 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.895 114.9 47.7 -59.4 -41.9 -5.8 43.2 31.6 6 8 A E H X S+ 0 0 86 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.878 110.8 50.8 -69.0 -35.6 -7.4 44.7 28.5 7 9 A T H X S+ 0 0 32 -4,-2.3 4,-1.6 -5,-0.2 -2,-0.2 0.919 108.1 53.9 -69.0 -38.6 -5.0 42.9 26.2 8 10 A I H < S+ 0 0 77 -4,-2.7 3,-0.2 1,-0.2 -2,-0.2 0.919 112.8 42.2 -60.5 -47.9 -5.8 39.7 27.9 9 11 A K H < S+ 0 0 147 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.803 114.0 53.4 -65.3 -30.0 -9.6 40.2 27.4 10 12 A A H < S+ 0 0 61 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.693 80.3 109.9 -83.6 -20.4 -9.0 41.4 23.8 11 13 A R < + 0 0 35 -4,-1.6 2,-0.3 -3,-0.2 108,-0.1 -0.381 46.9 172.1 -58.8 125.2 -6.9 38.4 22.7 12 14 A R - 0 0 62 -2,-0.2 2,-0.7 106,-0.1 116,-0.6 -0.918 39.9-106.6-133.9 158.7 -8.9 36.3 20.2 13 15 A S B -a 128 0A 36 -2,-0.3 2,-0.4 114,-0.1 116,-0.2 -0.779 38.9-163.3 -84.8 115.3 -8.3 33.3 17.9 14 16 A V + 0 0 11 114,-2.7 149,-0.1 -2,-0.7 3,-0.1 -0.847 18.0 178.0-107.8 135.9 -8.2 34.6 14.4 15 17 A R + 0 0 143 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 0.047 63.1 66.5-129.8 21.7 -8.7 32.3 11.4 16 18 A A - 0 0 40 155,-0.1 152,-2.1 152,-0.1 2,-0.3 -0.938 65.8-172.5-145.3 125.7 -8.6 34.7 8.4 17 19 A Y B -E 167 0B 23 72,-0.6 150,-0.2 -2,-0.3 2,-0.1 -0.877 24.0-122.9-126.8 144.5 -5.4 36.5 7.6 18 20 A D - 0 0 67 148,-3.0 148,-0.3 -2,-0.3 150,-0.1 -0.399 31.8-118.9 -68.2 159.6 -4.1 39.2 5.3 19 21 A R S S+ 0 0 172 -2,-0.1 2,-0.2 72,-0.1 -1,-0.1 0.701 79.2 110.6 -74.2 -18.9 -1.2 38.2 3.0 20 22 A K - 0 0 69 1,-0.1 146,-0.5 146,-0.1 -2,-0.1 -0.389 68.3-128.9 -68.2 127.7 1.2 40.8 4.5 21 23 A Q - 0 0 69 -2,-0.2 144,-0.1 144,-0.1 -1,-0.1 -0.360 26.9-108.6 -66.8 149.1 4.0 39.4 6.5 22 24 A I - 0 0 11 142,-0.2 -1,-0.1 1,-0.1 2,-0.1 -0.454 42.6 -89.8 -77.5 156.7 4.6 40.7 10.0 23 25 A P > - 0 0 46 0, 0.0 4,-2.4 0, 0.0 3,-0.2 -0.395 27.3-123.7 -69.1 145.6 7.6 42.9 10.7 24 26 A A H > S+ 0 0 73 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.836 111.5 54.2 -56.0 -40.4 10.9 41.3 11.8 25 27 A D H > S+ 0 0 112 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.908 109.8 47.2 -64.4 -40.4 11.0 43.5 15.0 26 28 A D H > S+ 0 0 28 -3,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.917 110.8 51.5 -65.2 -43.2 7.4 42.4 16.0 27 29 A L H X S+ 0 0 22 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.957 110.9 48.5 -60.5 -46.6 8.3 38.7 15.3 28 30 A N H X S+ 0 0 105 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.899 111.5 49.4 -60.2 -40.5 11.4 39.1 17.5 29 31 A A H X S+ 0 0 39 -4,-2.3 4,-1.6 2,-0.2 -1,-0.2 0.877 112.5 48.3 -63.8 -40.8 9.4 40.8 20.3 30 32 A I H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.922 113.1 46.4 -67.8 -44.0 6.7 38.0 20.2 31 33 A L H X S+ 0 0 35 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.886 110.6 52.8 -66.5 -37.8 9.3 35.2 20.3 32 34 A E H X S+ 0 0 112 -4,-2.4 4,-1.5 -5,-0.2 -1,-0.2 0.879 104.9 56.2 -62.9 -37.5 11.2 36.9 23.1 33 35 A A H < S+ 0 0 24 -4,-1.6 3,-0.4 1,-0.2 4,-0.2 0.930 107.9 47.6 -62.5 -44.3 7.9 37.0 25.0 34 36 A G H >< S+ 0 0 0 -4,-1.8 3,-1.6 1,-0.2 -1,-0.2 0.894 108.0 56.1 -56.8 -46.2 7.5 33.2 24.6 35 37 A A H 3< S+ 0 0 39 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.769 102.4 56.7 -56.9 -31.2 11.2 32.8 25.8 36 38 A Y T 3< S+ 0 0 180 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.433 82.3 116.7 -83.8 -0.9 10.3 34.7 29.0 37 39 A A S < S- 0 0 8 -3,-1.6 76,-0.1 -4,-0.2 2,-0.1 -0.223 76.6 -98.2 -60.7 153.1 7.5 32.3 29.9 38 40 A P - 0 0 93 0, 0.0 2,-0.3 0, 0.0 75,-0.1 -0.466 41.8-168.7 -70.6 148.6 8.0 30.2 33.1 39 41 A S > - 0 0 16 -2,-0.1 3,-2.4 -3,-0.1 67,-0.1 -0.994 33.5 -91.0-137.2 148.2 9.2 26.7 32.7 40 42 A G G > S- 0 0 22 -2,-0.3 3,-2.2 1,-0.3 4,-0.2 -0.301 110.9 -5.6 -59.3 131.2 9.4 23.8 35.1 41 43 A X G 3 S- 0 0 135 1,-0.3 -1,-0.3 2,-0.1 0, 0.0 0.617 114.4 -85.4 61.0 17.3 12.8 23.9 37.0 42 44 A H G < S+ 0 0 130 -3,-2.4 -1,-0.3 1,-0.1 -2,-0.2 0.843 86.3 149.4 48.6 35.8 13.8 26.7 34.6 43 45 A Y < - 0 0 102 -3,-2.2 -2,-0.1 1,-0.1 -1,-0.1 0.839 32.3-165.6 -66.0 -30.8 14.8 23.9 32.2 44 46 A E + 0 0 96 -4,-0.2 -1,-0.1 1,-0.1 -3,-0.1 0.871 32.5 148.7 45.2 43.9 14.1 26.0 29.1 45 47 A T + 0 0 35 55,-0.1 55,-0.2 2,-0.1 -1,-0.1 0.538 34.7 108.8 -83.9 -7.0 14.2 22.8 27.0 46 48 A W - 0 0 19 53,-0.2 2,-0.3 -11,-0.1 53,-0.2 -0.124 55.0-151.6 -62.4 161.8 11.6 24.2 24.6 47 49 A H E -B 98 0A 83 51,-2.1 51,-2.7 106,-0.1 2,-0.5 -0.993 3.0-154.3-135.6 145.6 12.3 25.3 21.0 48 50 A F E -B 97 0A 43 -2,-0.3 2,-0.7 49,-0.2 49,-0.2 -0.969 9.3-171.9-120.9 108.8 10.5 27.9 19.0 49 51 A T E -B 96 0A 16 47,-2.6 47,-3.0 -2,-0.5 2,-0.8 -0.890 8.1-161.1-108.2 100.5 10.8 27.4 15.2 50 52 A A E -B 95 0A 34 -2,-0.7 2,-0.7 45,-0.3 45,-0.3 -0.758 3.9-164.2 -87.0 111.2 9.3 30.4 13.4 51 53 A V E +B 94 0A 8 43,-3.1 43,-2.3 -2,-0.8 -2,-0.0 -0.880 19.6 164.5-102.2 115.0 8.4 29.5 9.9 52 54 A C + 0 0 53 -2,-0.7 2,-0.6 41,-0.2 -1,-0.1 0.205 42.7 102.8-112.2 11.1 7.9 32.6 7.7 53 55 A N > - 0 0 72 1,-0.2 4,-2.4 41,-0.1 5,-0.2 -0.865 57.3-154.4-109.6 117.8 8.1 31.1 4.3 54 56 A T H > S+ 0 0 78 -2,-0.6 4,-2.3 1,-0.2 5,-0.2 0.884 94.2 53.4 -59.4 -39.9 4.8 30.5 2.4 55 57 A V H > S+ 0 0 89 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.924 111.6 44.8 -61.3 -47.4 6.2 27.6 0.3 56 58 A K H > S+ 0 0 92 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.881 111.0 53.9 -67.3 -36.6 7.4 25.7 3.3 57 59 A L H X S+ 0 0 1 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.937 109.8 48.2 -61.0 -43.5 4.2 26.3 5.3 58 60 A E H X S+ 0 0 97 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.910 111.4 49.8 -63.4 -42.8 2.2 24.9 2.4 59 61 A E H X S+ 0 0 80 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.899 110.7 49.6 -62.0 -43.3 4.5 21.8 2.1 60 62 A L H X S+ 0 0 2 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.928 109.1 52.4 -61.9 -44.2 4.2 21.2 5.9 61 63 A N H X S+ 0 0 10 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.904 106.8 53.7 -59.7 -39.4 0.4 21.4 5.6 62 64 A E H X S+ 0 0 95 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.884 109.1 48.5 -60.2 -39.9 0.5 18.8 2.8 63 65 A R H X S+ 0 0 87 -4,-1.8 4,-2.0 2,-0.2 80,-0.3 0.899 110.7 50.1 -67.1 -41.3 2.5 16.5 5.1 64 66 A I H X S+ 0 0 2 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.945 111.4 49.2 -62.9 -44.8 -0.0 17.0 7.9 65 67 A K H X S+ 0 0 8 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.914 108.1 55.0 -56.9 -42.8 -2.8 16.3 5.4 66 68 A G H X S+ 0 0 33 -4,-2.3 4,-0.7 2,-0.2 -1,-0.2 0.877 108.5 47.2 -59.1 -39.9 -0.9 13.2 4.4 67 69 A A H >< S+ 0 0 13 -4,-2.0 3,-1.1 1,-0.2 4,-0.4 0.938 112.7 49.5 -64.0 -50.4 -0.8 12.0 8.0 68 70 A F H >< S+ 0 0 5 -4,-2.7 3,-1.8 1,-0.3 -2,-0.2 0.855 101.1 63.0 -56.5 -37.9 -4.5 12.7 8.4 69 71 A A H 3< S+ 0 0 28 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.802 100.6 55.3 -59.1 -27.5 -5.3 10.8 5.2 70 72 A K T << S+ 0 0 121 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.598 93.4 98.4 -77.7 -13.5 -3.9 7.7 7.0 71 73 A S < - 0 0 30 -3,-1.8 -3,-0.0 -4,-0.4 9,-0.0 -0.169 66.6-144.3 -75.2 167.9 -6.4 8.2 10.0 72 74 A D + 0 0 156 5,-0.0 2,-0.2 4,-0.0 -1,-0.1 0.659 70.0 106.6 -98.8 -26.7 -9.7 6.4 10.7 73 75 A D >> - 0 0 100 1,-0.2 4,-2.7 2,-0.1 3,-0.6 -0.392 68.4-142.9 -56.0 117.3 -11.4 9.5 12.2 74 76 A K H 3> S+ 0 0 132 1,-0.3 4,-2.3 -2,-0.2 5,-0.2 0.893 100.8 52.7 -48.5 -50.1 -13.9 10.7 9.5 75 77 A H H 3> S+ 0 0 71 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.867 112.0 46.5 -58.7 -35.6 -13.2 14.4 10.3 76 78 A L H <> S+ 0 0 27 -3,-0.6 4,-2.3 2,-0.2 -2,-0.2 0.898 110.0 50.6 -77.3 -42.5 -9.4 13.7 9.9 77 79 A R H X S+ 0 0 72 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.894 108.0 56.1 -58.3 -38.3 -9.6 11.8 6.6 78 80 A E H < S+ 0 0 117 -4,-2.3 4,-0.4 -5,-0.3 -1,-0.2 0.899 109.7 44.2 -61.6 -41.4 -11.8 14.6 5.3 79 81 A R H >< S+ 0 0 75 -4,-1.3 3,-1.0 1,-0.2 -1,-0.2 0.908 111.7 54.2 -65.4 -41.1 -9.0 17.1 6.0 80 82 A G H 3< S+ 0 0 12 -4,-2.3 -11,-0.2 1,-0.3 -2,-0.2 0.805 113.2 41.0 -65.9 -31.4 -6.4 14.8 4.6 81 83 A H T 3< S+ 0 0 127 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.344 92.3 113.5 -99.4 3.3 -8.3 14.4 1.3 82 84 A S < - 0 0 27 -3,-1.0 -3,-0.0 -4,-0.4 -17,-0.0 -0.414 54.5-157.0 -70.5 149.5 -9.2 18.1 1.0 83 85 A E S S+ 0 0 173 -2,-0.1 -1,-0.1 3,-0.0 -4,-0.1 0.377 95.5 36.0-100.3 -0.6 -7.8 20.4 -1.7 84 86 A T S S+ 0 0 115 -5,-0.1 -5,-0.1 2,-0.0 -1,-0.0 0.632 79.5 118.4-125.8 -25.0 -8.4 23.4 0.5 85 87 A Y + 0 0 45 -6,-0.2 2,-0.4 -7,-0.2 -20,-0.1 -0.265 32.9 176.4 -52.5 126.9 -7.9 22.6 4.1 86 88 A C > - 0 0 12 1,-0.1 3,-1.7 -21,-0.0 -28,-0.1 -0.936 20.2-157.9-135.2 110.0 -5.1 24.7 5.7 87 89 A C T 3 S+ 0 0 4 -2,-0.4 45,-0.1 1,-0.3 46,-0.1 0.783 94.0 46.7 -61.7 -26.5 -4.5 24.1 9.4 88 90 A Y T > S- 0 0 6 -31,-0.1 3,-2.0 43,-0.1 -1,-0.3 0.266 106.1-123.5-103.7 13.2 -2.8 27.5 9.8 89 91 A Y T < - 0 0 76 -3,-1.7 -72,-0.6 1,-0.3 -2,-0.1 0.760 62.0 -67.5 57.8 29.4 -5.4 29.5 7.9 90 92 A H T 3 S+ 0 0 110 1,-0.2 -1,-0.3 -74,-0.1 -3,-0.0 0.703 81.6 167.1 58.9 25.2 -2.9 31.0 5.4 91 93 A A < - 0 0 2 -3,-2.0 -1,-0.2 1,-0.1 74,-0.2 -0.359 41.9-128.9 -57.3 142.8 -1.2 33.0 8.1 92 94 A P S S+ 0 0 7 0, 0.0 2,-0.4 0, 0.0 73,-0.1 0.698 90.2 37.4 -73.0 -16.2 2.1 34.3 6.8 93 95 A T E - 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