==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 10-OCT-12 2YMV . COMPND 2 MOLECULE: ACG NITROREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM SMEGMATIS; . AUTHOR F.-X.CHAUVIAC,M.BOMMER,H.DOBBEK,N.H.KEEP . 327 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15122.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 210 64.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 43 13.1 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 . 1 0.3 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 . 20 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 29.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 2 0 0 0 1 1 0 1 2 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 0 PARALLEL BRIDGES PER LADDER . 1 0 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 S > 0 0 143 0, 0.0 3,-1.8 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -17.5 -25.8 68.0 -10.2 2 4 A D T 3 + 0 0 143 1,-0.3 4,-0.1 3,-0.0 0, 0.0 0.628 360.0 56.6 -73.2 -14.7 -25.9 64.3 -9.4 3 5 A T T 3 S+ 0 0 109 2,-0.1 2,-0.5 97,-0.1 -1,-0.3 0.355 91.0 85.5 -96.1 4.3 -28.7 64.5 -6.8 4 6 A R S < S- 0 0 121 -3,-1.8 2,-0.2 96,-0.1 96,-0.1 -0.905 86.6-116.3-106.7 128.0 -31.1 66.3 -9.3 5 7 A L - 0 0 19 -2,-0.5 2,-0.2 31,-0.3 31,-0.1 -0.487 31.9-133.4 -63.5 133.2 -33.2 64.0 -11.6 6 8 A D > - 0 0 72 -2,-0.2 4,-2.6 -4,-0.1 5,-0.2 -0.524 12.9-118.5 -88.8 151.7 -32.3 64.6 -15.2 7 9 A V H > S+ 0 0 87 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.842 109.7 54.3 -56.0 -45.3 -34.8 65.1 -18.0 8 10 A A H > S+ 0 0 72 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.943 112.6 42.5 -62.2 -44.6 -33.7 62.0 -20.0 9 11 A T H > S+ 0 0 42 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.916 115.3 50.4 -68.0 -40.7 -34.2 59.7 -17.1 10 12 A L H X S+ 0 0 12 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.946 111.4 48.2 -58.6 -46.1 -37.4 61.4 -16.1 11 13 A A H X S+ 0 0 32 -4,-3.1 4,-2.3 1,-0.2 -1,-0.2 0.889 109.6 52.3 -69.4 -36.4 -38.8 61.1 -19.7 12 14 A N H X S+ 0 0 117 -4,-2.2 4,-1.8 -5,-0.2 -1,-0.2 0.901 110.3 48.2 -62.1 -41.7 -37.9 57.5 -19.9 13 15 A A H X S+ 0 0 3 -4,-2.1 4,-2.9 1,-0.2 -2,-0.2 0.880 109.9 52.7 -67.4 -35.0 -39.6 56.7 -16.7 14 16 A V H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.923 105.8 54.1 -64.2 -43.0 -42.7 58.7 -17.9 15 17 A Q H < S+ 0 0 98 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.908 114.0 41.8 -59.0 -40.7 -42.8 56.6 -21.1 16 18 A L H >< S+ 0 0 39 -4,-1.8 3,-1.8 1,-0.2 -2,-0.2 0.935 113.9 51.0 -68.6 -47.1 -42.8 53.4 -19.0 17 19 A A H >< S+ 0 0 0 -4,-2.9 3,-2.3 1,-0.3 -2,-0.2 0.806 93.3 74.4 -65.2 -27.4 -45.3 54.8 -16.4 18 20 A A T 3< S+ 0 0 0 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.597 74.3 81.3 -67.0 -10.5 -47.7 55.9 -19.2 19 21 A R T < + 0 0 39 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.559 68.7 126.3 -60.6 -10.0 -48.6 52.2 -19.6 20 22 A A < - 0 0 0 -3,-2.3 7,-0.1 1,-0.1 45,-0.1 -0.200 66.8-115.0 -50.1 138.8 -50.8 52.9 -16.6 21 23 A P + 0 0 15 0, 0.0 2,-0.3 0, 0.0 44,-0.1 -0.388 37.8 177.8 -69.9 158.8 -54.4 51.9 -17.2 22 24 A S > - 0 0 20 -2,-0.1 3,-2.6 42,-0.1 36,-0.1 -0.967 43.4 -67.5-158.5 155.2 -57.1 54.5 -17.3 23 25 A L G > S- 0 0 18 34,-0.4 3,-2.2 -2,-0.3 171,-0.1 -0.357 119.3 -14.1 -52.1 125.3 -60.8 54.6 -17.8 24 26 A H G 3 S- 0 0 9 1,-0.3 170,-0.3 2,-0.1 -1,-0.3 0.674 117.8 -75.0 51.2 25.3 -61.5 53.7 -21.4 25 27 A N G < S+ 0 0 12 -3,-2.6 169,-1.6 168,-0.1 -1,-0.3 0.846 92.3 144.3 53.7 40.2 -57.8 54.2 -22.1 26 28 A T < - 0 0 2 -3,-2.2 -2,-0.1 167,-0.2 3,-0.1 0.698 42.5-154.8 -78.2 -24.6 -58.4 57.9 -21.9 27 29 A Q - 0 0 0 1,-0.2 2,-1.8 -4,-0.1 31,-0.1 0.910 14.6-173.0 50.9 58.4 -55.0 58.7 -20.3 28 30 A P + 0 0 0 0, 0.0 15,-2.7 0, 0.0 2,-0.3 -0.206 37.6 115.9 -90.6 51.6 -56.4 61.9 -18.8 29 31 A W E -A 42 0A 0 -2,-1.8 2,-0.4 13,-0.3 13,-0.2 -0.839 43.0-167.8-122.3 148.2 -53.2 63.2 -17.4 30 32 A R E -A 41 0A 95 11,-2.3 11,-3.0 -2,-0.3 2,-0.4 -0.996 12.0-162.2-132.2 135.1 -50.9 66.2 -17.9 31 33 A L E -Ab 40 322A 0 290,-3.1 292,-2.6 -2,-0.4 2,-0.4 -0.961 6.4-167.1-122.3 142.1 -47.4 66.4 -16.5 32 34 A I E -Ab 39 323A 1 7,-2.3 7,-3.1 -2,-0.4 2,-0.6 -0.979 6.9-158.8-128.7 117.6 -45.2 69.5 -16.0 33 35 A A E +Ab 38 324A 9 290,-3.3 292,-2.7 -2,-0.4 2,-0.3 -0.844 32.7 149.5 -91.4 121.3 -41.5 69.1 -15.3 34 36 A E E > -A 37 0A 47 3,-2.3 3,-1.9 -2,-0.6 -2,-0.1 -0.958 57.9 -2.3-158.6 134.5 -40.3 72.3 -13.7 35 37 A D T 3 S- 0 0 97 290,-0.5 3,-0.1 -2,-0.3 -2,-0.0 0.828 127.2 -54.4 49.9 41.0 -37.6 73.3 -11.1 36 38 A G T 3 S+ 0 0 26 1,-0.3 63,-0.4 -31,-0.1 -31,-0.3 0.407 120.5 96.0 80.8 -0.1 -36.6 69.7 -10.5 37 39 A E E < -A 34 0A 76 -3,-1.9 -3,-2.3 61,-0.1 2,-0.5 -0.718 66.2-133.5-116.3 169.2 -40.1 68.5 -9.7 38 40 A L E -AC 33 97A 0 59,-2.4 59,-3.3 -2,-0.2 2,-0.4 -0.977 15.6-156.2-129.0 120.0 -42.9 66.9 -11.6 39 41 A K E -AC 32 96A 52 -7,-3.1 -7,-2.3 -2,-0.5 2,-0.5 -0.802 5.2-152.6 -97.8 134.6 -46.4 68.2 -11.4 40 42 A L E +AC 31 95A 0 55,-3.1 54,-1.7 -2,-0.4 55,-1.7 -0.936 17.7 179.3-111.4 122.8 -49.4 65.9 -12.1 41 43 A F E -AC 30 93A 16 -11,-3.0 -11,-2.3 -2,-0.5 2,-0.3 -0.931 31.6-116.3-120.8 145.0 -52.6 67.5 -13.3 42 44 A L E -A 29 0A 1 50,-2.4 -13,-0.3 -2,-0.4 3,-0.1 -0.604 27.0-135.8 -65.1 139.1 -55.9 66.1 -14.4 43 45 A D > - 0 0 28 -15,-2.7 3,-2.1 -2,-0.3 4,-0.1 -0.867 16.5-166.8 -97.9 99.6 -56.6 66.8 -18.1 44 46 A P G > S+ 0 0 75 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.732 82.2 66.3 -64.3 -18.8 -60.2 68.0 -18.0 45 47 A S G 3 S+ 0 0 97 1,-0.2 -2,-0.0 -3,-0.1 -3,-0.0 0.605 100.0 52.4 -74.4 -12.6 -60.5 67.7 -21.7 46 48 A R G < S+ 0 0 32 -3,-2.1 2,-0.3 -18,-0.1 -1,-0.2 0.159 80.1 116.8-112.2 18.9 -60.1 64.0 -21.4 47 49 A V < - 0 0 30 -3,-1.1 2,-1.0 -4,-0.1 3,-0.1 -0.632 68.7-128.4 -84.4 141.6 -62.8 63.3 -18.8 48 50 A V > - 0 0 3 -2,-0.3 4,-2.6 1,-0.2 7,-0.1 -0.824 30.0-158.1 -94.6 95.5 -65.7 61.1 -20.0 49 51 A R T 4 S+ 0 0 177 -2,-1.0 6,-0.2 1,-0.2 -1,-0.2 0.868 77.6 28.1 -61.8 -50.8 -68.4 63.5 -18.9 50 52 A S T 4 S+ 0 0 27 1,-0.2 3,-0.3 127,-0.2 -1,-0.2 0.910 123.3 51.0 -76.5 -33.0 -71.6 61.5 -18.5 51 53 A T T 4 S+ 0 0 1 1,-0.2 2,-0.6 126,-0.2 -2,-0.2 0.853 112.1 44.4 -68.2 -40.3 -69.8 58.3 -17.6 52 54 A D S >< S- 0 0 3 -4,-2.6 3,-2.0 4,-0.0 -1,-0.2 -0.731 76.0-158.4-121.0 81.6 -67.6 59.7 -14.9 53 55 A R G > S+ 0 0 116 -2,-0.6 3,-1.7 223,-0.3 4,-0.2 -0.256 80.8 8.1 -61.7 139.3 -69.3 62.0 -12.5 54 56 A S G 3 S- 0 0 75 1,-0.3 -1,-0.3 -5,-0.1 -5,-0.1 0.582 115.6 -88.9 67.4 10.4 -67.1 64.4 -10.6 55 57 A S G <> S+ 0 0 23 -3,-2.0 4,-2.8 -6,-0.2 5,-0.3 0.732 84.6 148.2 57.9 26.4 -64.1 63.3 -12.8 56 58 A R H <> + 0 0 18 -3,-1.7 4,-2.7 1,-0.2 5,-0.1 0.927 68.5 40.3 -60.0 -47.9 -63.6 60.5 -10.2 57 59 A E H > S+ 0 0 5 -4,-0.2 4,-2.3 2,-0.2 -34,-0.4 0.795 112.6 55.7 -75.5 -27.5 -62.3 57.9 -12.5 58 60 A A H > S+ 0 0 2 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.945 112.4 43.3 -66.1 -45.8 -60.2 60.4 -14.5 59 61 A V H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.920 112.6 53.4 -64.6 -42.4 -58.5 61.4 -11.2 60 62 A X H X S+ 0 0 7 -4,-2.7 4,-2.2 -5,-0.3 -1,-0.2 0.935 106.2 52.8 -52.4 -45.6 -58.3 57.8 -10.2 61 63 A S H X S+ 0 0 6 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.914 106.8 52.1 -62.0 -38.9 -56.5 57.1 -13.5 62 64 A C H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.862 106.3 55.2 -63.8 -35.0 -54.1 59.9 -12.7 63 65 A G H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.872 104.6 52.3 -63.4 -37.0 -53.5 58.2 -9.3 64 66 A V H X S+ 0 0 2 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.950 110.5 48.1 -62.9 -45.7 -52.6 55.0 -11.2 65 67 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.904 107.2 57.8 -57.0 -42.9 -50.1 57.0 -13.2 66 68 A L H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.937 110.6 41.4 -55.7 -50.8 -48.8 58.5 -10.0 67 69 A D H X S+ 0 0 13 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.909 112.6 54.8 -65.2 -40.3 -47.9 55.2 -8.5 68 70 A H H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.871 105.8 53.1 -57.8 -39.9 -46.6 53.9 -11.9 69 71 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.877 108.2 50.3 -64.9 -41.1 -44.2 56.9 -12.0 70 72 A R H X S+ 0 0 71 -4,-1.8 4,-2.3 -5,-0.2 -2,-0.2 0.921 113.0 46.1 -61.2 -42.4 -42.9 56.0 -8.6 71 73 A V H X S+ 0 0 15 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.915 113.2 48.6 -65.8 -48.0 -42.4 52.4 -9.6 72 74 A A H X S+ 0 0 4 -4,-2.8 4,-0.8 1,-0.2 -2,-0.2 0.924 113.3 47.5 -59.0 -44.8 -40.7 53.4 -12.9 73 75 A L H ><>S+ 0 0 0 -4,-2.7 5,-2.8 1,-0.2 3,-0.7 0.881 106.6 56.5 -68.7 -36.2 -38.4 55.9 -11.2 74 76 A A H ><5S+ 0 0 14 -4,-2.3 3,-1.9 1,-0.3 -1,-0.2 0.930 105.2 51.8 -61.1 -40.3 -37.4 53.5 -8.4 75 77 A A H 3<5S+ 0 0 33 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.744 108.4 53.1 -67.2 -20.0 -36.2 51.0 -11.0 76 78 A A T <<5S- 0 0 46 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.312 129.4 -97.1 -91.7 -0.0 -34.2 53.9 -12.5 77 79 A G T < 5S+ 0 0 17 -3,-1.9 25,-2.7 1,-0.2 2,-0.5 0.611 85.3 119.9 98.2 11.7 -32.6 54.6 -9.1 78 80 A W E < -D 101 0A 22 -5,-2.8 -1,-0.2 23,-0.3 -2,-0.2 -0.952 48.9-149.9-121.6 128.1 -34.8 57.4 -7.9 79 81 A D E -D 100 0A 87 21,-3.3 21,-1.6 -2,-0.5 2,-0.4 -0.527 18.9-144.7 -82.8 156.4 -37.0 57.7 -4.9 80 82 A T E -D 99 0A 7 19,-0.2 2,-0.4 -2,-0.2 19,-0.2 -0.981 12.2-165.5-127.7 137.4 -40.1 59.8 -5.0 81 83 A E E -D 98 0A 79 17,-2.6 17,-2.3 -2,-0.4 2,-0.5 -0.953 18.5-149.8-117.8 137.6 -41.8 62.0 -2.5 82 84 A V E -D 97 0A 14 -2,-0.4 2,-0.6 15,-0.2 15,-0.2 -0.944 17.2-168.1-118.9 129.0 -45.4 63.1 -3.1 83 85 A Q E -D 96 0A 110 13,-2.6 13,-2.1 -2,-0.5 2,-0.3 -0.969 23.8-149.5-104.2 115.6 -47.3 66.2 -2.2 84 86 A R E S-D 95 0A 94 -2,-0.6 11,-0.3 1,-0.2 10,-0.1 -0.655 70.0 -7.0 -91.0 139.5 -51.0 65.6 -3.0 85 87 A F S S+ 0 0 27 9,-3.0 -1,-0.2 -2,-0.3 9,-0.2 0.924 75.3 174.3 44.5 60.2 -53.3 68.5 -3.9 86 88 A P + 0 0 54 0, 0.0 -1,-0.1 0, 0.0 8,-0.1 0.599 59.2 56.0 -74.5 -9.3 -50.6 71.1 -3.2 87 89 A N > - 0 0 60 6,-0.5 3,-2.5 3,-0.3 6,-0.3 -0.862 58.2-167.4-132.9 99.1 -52.6 74.1 -4.5 88 90 A P T 3 S+ 0 0 109 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.699 91.0 60.0 -56.3 -21.4 -56.1 74.8 -3.0 89 91 A N T 3 S+ 0 0 154 1,-0.2 2,-0.3 2,-0.0 -2,-0.0 0.491 108.3 43.2 -87.8 -2.7 -56.6 77.3 -5.9 90 92 A D X - 0 0 56 -3,-2.5 3,-1.7 3,-0.1 -3,-0.3 -0.747 58.8-179.5-143.4 94.0 -56.3 74.6 -8.6 91 93 A R T 3 S+ 0 0 101 -2,-0.3 -1,-0.1 1,-0.3 -49,-0.1 0.564 81.4 69.2 -73.5 -7.2 -58.0 71.4 -7.8 92 94 A D T 3 S+ 0 0 43 -51,-0.1 -50,-2.4 -5,-0.1 2,-1.1 0.628 77.5 88.6 -79.6 -11.9 -56.8 70.0 -11.2 93 95 A H E < +C 41 0A 14 -3,-1.7 -6,-0.5 -6,-0.3 -52,-0.2 -0.719 57.3 173.0 -86.9 99.4 -53.3 70.0 -9.7 94 96 A L E - 0 0 0 -54,-1.7 -9,-3.0 -2,-1.1 2,-0.3 0.856 52.5 -13.4 -85.3 -33.1 -53.3 66.6 -8.2 95 97 A A E -CD 40 84A 0 -55,-1.7 -55,-3.1 -11,-0.3 2,-0.4 -0.993 45.0-143.1-163.8 157.3 -49.8 66.1 -7.0 96 98 A T E -CD 39 83A 13 -13,-2.1 -13,-2.6 -2,-0.3 2,-0.4 -0.998 22.2-156.4-126.9 129.1 -46.2 67.3 -7.1 97 99 A L E -CD 38 82A 1 -59,-3.3 -59,-2.4 -2,-0.4 2,-0.3 -0.851 8.2-172.1-105.8 138.6 -43.4 64.8 -7.1 98 100 A S E - 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