==== 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 HYDROLASE 31-OCT-07 3B8B . COMPND 2 MOLECULE: CYSQ, SULFITE SYNTHESIS PATHWAY PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; . AUTHOR M.E.CUFF,R.MULLIGAN,J.ABDULLAH,A.JOACHIMIAK,MIDWEST CENTER F . 271 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13174.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 18.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 12 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 1 1 0 1 1 0 0 0 0 2 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 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 PARALLEL BRIDGES PER LADDER . 1 2 1 0 1 2 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 . 1 1 1 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 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 -7 A N 0 0 143 0, 0.0 4,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-117.5 22.7 27.6 12.5 2 -6 A L + 0 0 165 2,-0.1 4,-0.3 3,-0.0 3,-0.0 0.633 360.0 41.6 -75.1 -21.2 24.7 28.5 9.5 3 -5 A Y S > S+ 0 0 155 2,-0.1 4,-2.1 1,-0.1 5,-0.2 0.577 88.5 80.1-100.0 -20.6 21.2 27.4 8.0 4 -4 A F H > S+ 0 0 66 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.924 94.6 51.8 -58.3 -43.1 18.3 28.7 10.1 5 -3 A Q H > S+ 0 0 53 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.901 108.3 51.4 -63.4 -39.0 18.5 32.2 8.5 6 -2 A S H > S+ 0 0 80 -4,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.889 108.8 51.4 -65.0 -37.0 18.3 30.7 5.0 7 -1 A N H X S+ 0 0 10 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.911 108.8 51.4 -62.6 -41.1 15.2 28.7 6.1 8 0 A A H X S+ 0 0 5 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.937 109.5 49.9 -58.7 -44.6 13.6 31.9 7.3 9 1 A X H X S+ 0 0 30 -4,-2.3 4,-3.0 1,-0.2 -1,-0.2 0.901 107.1 55.5 -61.4 -41.9 14.4 33.6 4.0 10 2 A A H X S+ 0 0 15 -4,-2.3 4,-3.1 1,-0.2 -1,-0.2 0.920 106.7 50.4 -56.3 -44.2 12.8 30.6 2.2 11 3 A A H X S+ 0 0 2 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.922 112.2 46.5 -61.3 -43.6 9.6 31.1 4.2 12 4 A I H X S+ 0 0 1 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.951 113.9 48.4 -62.4 -50.0 9.5 34.8 3.3 13 5 A D H X S+ 0 0 42 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.940 113.2 48.1 -54.6 -50.8 10.3 34.0 -0.4 14 6 A A H X S+ 0 0 0 -4,-3.1 4,-2.6 1,-0.2 -1,-0.2 0.885 109.8 51.6 -59.3 -44.5 7.6 31.4 -0.5 15 7 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.900 112.0 46.2 -62.6 -43.6 5.0 33.6 1.2 16 8 A L H X S+ 0 0 5 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.898 111.7 51.0 -66.2 -41.8 5.5 36.4 -1.3 17 9 A K H X S+ 0 0 88 -4,-2.4 4,-1.7 -5,-0.2 -2,-0.2 0.924 111.9 47.5 -60.6 -45.2 5.4 34.0 -4.3 18 10 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.918 108.4 56.5 -59.1 -45.1 2.1 32.6 -3.0 19 11 A G H X S+ 0 0 2 -4,-2.4 4,-2.7 1,-0.2 5,-0.2 0.899 104.5 51.8 -52.7 -45.9 0.9 36.2 -2.5 20 12 A E H X S+ 0 0 126 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.904 110.2 48.3 -57.7 -46.9 1.5 36.9 -6.2 21 13 A K H X S+ 0 0 97 -4,-1.7 4,-1.3 1,-0.2 -2,-0.2 0.910 114.3 46.2 -62.1 -44.4 -0.4 33.9 -7.3 22 14 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.924 112.8 48.5 -64.0 -47.6 -3.4 34.7 -5.1 23 15 A L H X S+ 0 0 22 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.868 103.6 60.8 -66.6 -35.1 -3.5 38.4 -6.0 24 16 A S H X S+ 0 0 76 -4,-2.2 4,-0.5 -5,-0.2 -1,-0.2 0.921 112.9 38.6 -58.0 -41.2 -3.3 37.6 -9.7 25 17 A I H >< S+ 0 0 22 -4,-1.3 3,-0.7 -3,-0.2 -2,-0.2 0.912 115.4 52.9 -71.9 -44.4 -6.6 35.7 -9.3 26 18 A Y H 3< S+ 0 0 21 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.866 115.8 39.6 -60.5 -39.0 -8.1 38.2 -6.8 27 19 A E H 3< S+ 0 0 124 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.529 86.5 112.6 -88.5 -10.4 -7.5 41.2 -9.2 28 20 A D X< - 0 0 65 -3,-0.7 3,-1.6 -4,-0.5 -4,-0.0 -0.538 57.8-152.2 -73.3 122.3 -8.4 39.4 -12.4 29 21 A P T 3 S+ 0 0 128 0, 0.0 -1,-0.2 0, 0.0 -4,-0.0 0.772 97.0 60.1 -63.5 -24.1 -11.6 41.0 -13.8 30 22 A K T 3 S+ 0 0 187 2,-0.1 2,-0.2 -3,-0.0 -2,-0.1 0.594 79.0 110.6 -75.9 -12.6 -12.3 37.6 -15.5 31 23 A S < - 0 0 31 -3,-1.6 2,-1.0 -6,-0.2 9,-0.1 -0.481 65.9-141.2 -66.8 133.0 -12.4 35.9 -12.1 32 24 A D > - 0 0 87 -2,-0.2 3,-1.5 1,-0.1 -1,-0.1 -0.781 20.5-179.2-100.8 93.4 -15.9 34.8 -11.3 33 25 A F T 3 S+ 0 0 39 -2,-1.0 -1,-0.1 1,-0.3 -2,-0.1 0.316 75.5 68.9 -77.0 11.0 -16.4 35.4 -7.6 34 26 A E T 3 0 0 178 7,-0.0 -1,-0.3 0, 0.0 6,-0.1 0.519 360.0 360.0-101.5 -9.6 -20.0 34.0 -7.8 35 27 A I < 0 0 85 -3,-1.5 5,-0.0 4,-0.1 0, 0.0 -0.321 360.0 360.0 -58.5 360.0 -18.8 30.3 -8.5 36 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 37 31 A A > 0 0 82 0, 0.0 3,-1.8 0, 0.0 6,-0.3 0.000 360.0 360.0 360.0 140.5 -16.0 24.1 -6.5 38 32 A D T 3 + 0 0 157 1,-0.3 0, 0.0 5,-0.1 0, 0.0 0.768 360.0 37.9 -53.2 -34.7 -12.9 22.9 -8.5 39 33 A N T 3 S+ 0 0 100 4,-0.1 -1,-0.3 5,-0.0 -4,-0.1 0.196 85.4 124.4-108.3 13.6 -12.9 26.0 -10.7 40 34 A S S <> S- 0 0 13 -3,-1.8 4,-2.5 1,-0.1 5,-0.2 -0.451 72.4-118.5 -68.7 146.2 -13.8 28.6 -8.0 41 35 A P H > S+ 0 0 9 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.867 115.8 53.1 -46.7 -41.3 -11.3 31.5 -7.7 42 36 A L H > S+ 0 0 34 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.941 108.9 46.6 -64.1 -49.6 -10.8 30.4 -4.1 43 37 A T H > S+ 0 0 51 -6,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.930 115.9 45.5 -59.7 -44.9 -9.9 26.8 -5.0 44 38 A I H X S+ 0 0 50 -4,-2.5 4,-2.9 1,-0.2 5,-0.3 0.930 113.7 48.8 -66.2 -46.5 -7.6 27.8 -7.8 45 39 A A H X S+ 0 0 0 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.905 111.2 49.7 -60.2 -44.3 -5.8 30.5 -5.7 46 40 A D H X S+ 0 0 15 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.922 113.8 46.6 -62.0 -43.2 -5.3 28.1 -2.7 47 41 A R H X S+ 0 0 89 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.936 113.8 46.0 -64.5 -47.5 -3.9 25.5 -5.1 48 42 A K H X S+ 0 0 77 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.875 113.4 50.7 -66.4 -36.2 -1.6 27.9 -6.9 49 43 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.3 -1,-0.2 0.927 110.6 49.2 -62.9 -47.5 -0.4 29.4 -3.6 50 44 A H H X S+ 0 0 29 -4,-2.5 4,-2.8 1,-0.2 5,-0.3 0.933 111.0 49.8 -56.6 -47.1 0.3 25.9 -2.2 51 45 A E H X S+ 0 0 88 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.901 110.7 49.6 -61.7 -42.6 2.3 25.0 -5.3 52 46 A A H X S+ 0 0 16 -4,-2.2 4,-0.7 2,-0.2 -1,-0.2 0.891 114.0 46.4 -62.2 -41.5 4.4 28.2 -5.1 53 47 A I H >X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 3,-1.1 0.955 113.2 45.4 -69.1 -51.0 5.1 27.6 -1.4 54 48 A V H 3X S+ 0 0 20 -4,-2.8 4,-2.5 1,-0.3 5,-0.3 0.801 99.6 69.7 -69.5 -25.7 6.1 23.9 -1.7 55 49 A A H 3< S+ 0 0 66 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.878 115.7 28.4 -55.1 -34.3 8.3 24.5 -4.7 56 50 A I H XX S+ 0 0 30 -3,-1.1 3,-1.6 -4,-0.7 4,-0.5 0.915 121.8 48.7 -89.7 -53.2 10.5 26.3 -2.2 57 51 A L H >< S+ 0 0 0 -4,-2.8 3,-1.2 1,-0.3 5,-0.3 0.814 101.4 64.2 -65.5 -29.2 9.8 24.5 1.1 58 52 A N T 3< S+ 0 0 102 -4,-2.5 -1,-0.3 1,-0.3 -3,-0.1 0.765 97.9 58.6 -61.6 -25.3 10.3 21.1 -0.4 59 53 A E T <4 S+ 0 0 161 -3,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.680 92.3 85.2 -75.0 -24.1 13.9 22.0 -1.1 60 54 A T S << S- 0 0 22 -3,-1.2 -53,-0.0 -4,-0.5 -3,-0.0 -0.316 94.7-108.3 -72.9 165.5 14.5 22.7 2.6 61 55 A P S S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.486 92.7 84.8 -71.8 -1.5 15.5 19.9 5.0 62 56 A F S S- 0 0 48 -5,-0.3 -2,-0.2 1,-0.0 21,-0.2 -0.867 77.3-118.9-113.6 140.2 12.1 20.0 6.7 63 57 A P - 0 0 41 0, 0.0 21,-3.1 0, 0.0 2,-0.5 -0.207 29.1-123.9 -68.5 160.8 8.9 18.2 5.8 64 58 A V E -a 84 0A 21 19,-0.2 2,-0.6 21,-0.0 21,-0.2 -0.934 18.8-171.1-119.9 125.5 5.7 20.2 5.0 65 59 A L E +a 85 0A 7 19,-2.8 21,-2.8 -2,-0.5 2,-0.4 -0.954 26.7 178.1-110.8 103.4 2.3 20.0 6.6 66 60 A S E > -a 86 0A 9 -2,-0.6 3,-1.2 19,-0.2 21,-0.2 -0.875 42.1-133.5-113.3 144.5 0.0 22.2 4.4 67 61 A E T 3 S+ 0 0 69 19,-2.4 20,-0.1 -2,-0.4 -1,-0.1 0.822 115.6 40.8 -54.9 -34.4 -3.7 22.9 4.5 68 62 A E T 3 S+ 0 0 67 18,-0.2 -1,-0.2 -22,-0.1 19,-0.1 0.335 95.1 112.4 -98.9 4.7 -3.7 22.2 0.7 69 63 A G < 0 0 30 -3,-1.2 -4,-0.0 1,-0.1 -19,-0.0 -0.319 360.0 360.0 -77.1 159.7 -1.4 19.2 0.9 70 64 A K 0 0 223 -2,-0.0 -4,-0.2 0, 0.0 -1,-0.1 -0.284 360.0 360.0 -56.7 360.0 -2.4 15.6 0.2 71 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 72 66 A X 0 0 100 0, 0.0 2,-0.2 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 154.5 -1.4 12.1 5.2 73 67 A D >> - 0 0 124 1,-0.1 4,-1.3 4,-0.0 3,-0.9 -0.482 360.0-120.3 -82.2 151.5 -1.7 10.1 8.5 74 68 A Y H 3> S+ 0 0 53 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.842 112.2 68.1 -53.0 -38.7 -0.5 11.2 11.9 75 69 A A H 34 S+ 0 0 85 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.856 100.3 48.9 -53.8 -37.2 1.7 8.1 11.9 76 70 A V H X4 S+ 0 0 82 -3,-0.9 3,-0.6 1,-0.2 -1,-0.2 0.962 120.7 32.5 -64.8 -53.6 3.8 9.8 9.1 77 71 A R H >< S+ 0 0 11 -4,-1.3 3,-2.3 1,-0.2 -2,-0.2 0.655 94.4 86.0 -86.7 -14.8 4.2 13.2 10.7 78 72 A R T 3< S+ 0 0 164 -4,-2.8 -1,-0.2 1,-0.3 -3,-0.1 0.776 91.8 51.2 -60.5 -24.8 4.3 12.2 14.4 79 73 A G T < S+ 0 0 61 -3,-0.6 2,-1.0 -4,-0.4 -1,-0.3 0.378 82.0 105.3 -91.9 3.5 8.1 11.5 14.0 80 74 A W < + 0 0 60 -3,-2.3 3,-0.1 1,-0.2 31,-0.0 -0.764 43.6 179.5 -84.2 102.4 8.8 14.9 12.4 81 75 A D S S+ 0 0 106 -2,-1.0 30,-2.7 1,-0.2 2,-0.4 0.800 76.8 33.4 -71.4 -30.2 10.5 16.9 15.2 82 76 A T E S+ B 0 110A 19 28,-0.2 2,-0.3 -3,-0.1 28,-0.2 -0.998 79.3 149.3-129.5 129.3 10.9 19.9 12.9 83 77 A L E - B 0 109A 1 26,-2.3 26,-3.1 -2,-0.4 2,-0.4 -0.991 44.8-110.4-154.1 156.1 8.3 20.7 10.2 84 78 A W E -aB 64 108A 0 -21,-3.1 -19,-2.8 -2,-0.3 2,-0.5 -0.767 25.3-161.7 -86.2 137.1 6.7 23.5 8.2 85 79 A I E -aB 65 107A 0 22,-2.7 22,-1.9 -2,-0.4 2,-0.4 -0.987 21.9-179.7-122.6 118.3 3.1 24.1 9.1 86 80 A V E -aB 66 106A 0 -21,-2.8 -19,-2.4 -2,-0.5 20,-0.2 -0.941 34.0-175.8-130.6 134.6 1.4 26.1 6.3 87 81 A D E - B 0 105A 6 18,-2.5 18,-2.6 -2,-0.4 3,-0.4 -0.938 14.9-164.9-120.3 107.8 -1.9 27.6 5.3 88 82 A P E S+ 0 0 0 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.773 81.2 13.5 -62.4 -25.5 -1.4 29.0 1.8 89 83 A L E S- 0 0 6 15,-0.1 2,-0.4 16,-0.1 15,-0.2 -0.719 71.4-179.0-157.3 94.6 -4.6 31.1 1.9 90 84 A D E + B 0 103A 32 13,-3.0 13,-2.2 -3,-0.4 116,-0.1 -0.811 58.0 57.5 -95.1 139.9 -6.4 31.7 5.2 91 85 A G > - 0 0 12 -2,-0.4 4,-2.2 11,-0.2 5,-0.2 0.786 52.4-178.6 105.4 60.3 -9.6 33.8 5.3 92 86 A T H > S+ 0 0 72 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.926 84.9 43.6 -53.2 -51.9 -12.0 32.2 3.0 93 87 A K H > S+ 0 0 100 1,-0.2 4,-2.8 2,-0.2 6,-0.4 0.903 110.1 57.0 -64.0 -41.1 -14.8 34.7 3.5 94 88 A E H 4>S+ 0 0 11 1,-0.2 6,-1.8 2,-0.2 5,-1.4 0.890 114.9 39.6 -57.7 -37.9 -12.3 37.6 3.3 95 89 A F H ><5S+ 0 0 0 -4,-2.2 3,-0.9 3,-0.2 -2,-0.2 0.966 119.7 40.2 -76.3 -55.6 -11.3 36.3 -0.1 96 90 A I H 3<5S+ 0 0 71 -4,-3.0 -3,-0.2 1,-0.3 -2,-0.2 0.864 120.5 44.2 -69.8 -33.3 -14.6 35.2 -1.6 97 91 A K T 3<5S- 0 0 123 -4,-2.8 -1,-0.3 -5,-0.3 -2,-0.2 0.425 109.7-125.7 -87.0 0.6 -16.5 38.3 -0.3 98 92 A R T < 5 + 0 0 113 -3,-0.9 -3,-0.2 -5,-0.2 -4,-0.1 0.852 65.8 138.1 58.4 40.3 -13.6 40.5 -1.4 99 93 A N < - 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