==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 17-SEP-98 1BVR . COMPND 2 MOLECULE: PROTEIN (ENOYL-ACYL CARRIER PROTEIN (ACP) REDUCTA . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR D.A.ROZWARSKI,C.VILCHEZE,M.SUGANTINO,R.BITTMAN,W.JACOBS,TB S . 1608 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 58141.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1189 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 206 12.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.1 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 0.1 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 . 120 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 223 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 530 33.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 29 1.8 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 2 1 4 8 1 15 6 0 0 0 7 0 4 0 0 0 1 4 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 11 7 12 5 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 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 1 0 0 1 5 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 2 A T 0 0 118 0, 0.0 2,-0.3 0, 0.0 31,-0.1 0.000 360.0 360.0 360.0 173.8 6.0 0.1 38.4 2 3 A G > - 0 0 35 1,-0.1 3,-2.0 30,-0.1 29,-0.1 -0.972 360.0 -29.1 157.7-168.3 4.3 0.9 35.1 3 4 A L T 3 S+ 0 0 71 1,-0.3 244,-0.3 -2,-0.3 -1,-0.1 0.874 136.4 32.8 -46.3 -47.7 4.0 0.1 31.4 4 5 A L T > S+ 0 0 0 27,-0.7 3,-0.8 24,-0.2 -1,-0.3 -0.201 86.3 168.2-107.6 45.2 7.5 -1.3 31.1 5 6 A D T < - 0 0 93 -3,-2.0 28,-0.2 1,-0.2 27,-0.1 -0.403 67.3 -10.6 -67.0 126.4 7.7 -2.7 34.6 6 7 A G T 3 S+ 0 0 52 26,-1.0 -1,-0.2 -2,-0.2 2,-0.2 0.237 97.5 132.0 74.2 -10.2 10.7 -5.1 35.2 7 8 A K < - 0 0 31 -3,-0.8 27,-3.4 81,-0.1 2,-0.7 -0.500 54.1-139.1 -77.9 137.0 11.6 -5.3 31.6 8 9 A R E -a 34 0A 44 78,-0.3 80,-2.7 25,-0.2 81,-1.2 -0.896 29.2-175.9 -96.5 111.3 15.3 -4.8 30.6 9 10 A I E -ab 35 89A 2 25,-2.4 27,-1.0 -2,-0.7 2,-0.3 -0.958 17.7-144.9-116.7 131.6 15.2 -2.6 27.5 10 11 A L E -ab 36 90A 0 79,-1.4 81,-1.1 -2,-0.4 2,-0.4 -0.727 16.3-172.4 -90.0 139.3 18.2 -1.6 25.4 11 12 A V E +ab 37 91A 0 25,-1.6 27,-1.4 -2,-0.3 3,-0.2 -0.960 4.9 177.7-139.6 115.2 18.1 1.9 23.8 12 13 A S + 0 0 1 79,-2.2 81,-0.3 -2,-0.4 27,-0.1 -0.506 51.0 61.3-105.5 178.8 20.7 3.1 21.3 13 14 A G + 0 0 28 25,-0.2 2,-0.6 1,-0.2 8,-0.4 0.639 57.0 142.1 82.3 15.0 20.9 6.3 19.3 14 15 A I + 0 0 8 24,-0.7 26,-0.3 -3,-0.2 -1,-0.2 -0.838 1.4 147.1 -91.0 119.4 21.2 9.0 22.1 15 16 A I S S- 0 0 61 -2,-0.6 2,-0.3 1,-0.4 -1,-0.2 0.578 73.4 -3.6-119.3 -24.2 23.6 11.7 21.2 16 17 A T S > S- 0 0 33 33,-0.1 3,-0.8 30,-0.0 -1,-0.4 -0.881 81.1 -91.4-153.9 179.0 21.8 14.6 23.0 17 18 A D T 3 S+ 0 0 90 -2,-0.3 -3,-0.0 1,-0.2 29,-0.0 0.342 120.3 63.6 -83.7 5.5 18.6 15.2 25.0 18 19 A S T 3 S+ 0 0 29 4,-0.1 -1,-0.2 5,-0.0 5,-0.1 0.580 77.2 112.3 -99.4 -15.3 16.8 16.1 21.8 19 20 A S S X> S- 0 0 9 -3,-0.8 4,-1.5 1,-0.1 3,-0.6 -0.266 73.3-133.9 -59.2 139.3 17.2 12.7 20.4 20 21 A I H 3> S+ 0 0 33 1,-0.2 4,-2.4 2,-0.2 3,-0.2 0.916 111.0 61.9 -60.4 -36.5 14.0 10.7 20.1 21 22 A A H 3> S+ 0 0 0 -8,-0.4 4,-1.5 1,-0.2 -1,-0.2 0.810 98.4 54.5 -55.8 -38.1 16.1 7.9 21.7 22 23 A F H <> S+ 0 0 15 -3,-0.6 4,-2.5 -6,-0.3 -1,-0.2 0.923 110.5 45.6 -64.7 -43.6 16.6 10.1 24.8 23 24 A H H X S+ 0 0 36 -4,-1.5 4,-2.7 -3,-0.2 5,-0.3 0.875 109.3 54.0 -69.0 -36.2 12.8 10.5 25.2 24 25 A I H X S+ 0 0 1 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.848 113.2 45.6 -63.7 -33.1 12.2 6.8 24.6 25 26 A A H X S+ 0 0 0 -4,-1.5 4,-2.7 -5,-0.2 -2,-0.2 0.884 111.5 49.9 -76.9 -43.7 14.7 6.2 27.5 26 27 A R H X S+ 0 0 61 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.966 118.7 38.3 -60.2 -51.5 13.2 8.8 29.8 27 28 A V H X S+ 0 0 7 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.923 114.9 53.9 -68.1 -42.8 9.6 7.4 29.3 28 29 A A H <>S+ 0 0 1 -4,-2.0 5,-1.8 -5,-0.3 -24,-0.2 0.939 110.4 47.9 -56.0 -44.5 10.8 3.9 29.3 29 30 A Q H ><5S+ 0 0 20 -4,-2.7 3,-1.9 1,-0.2 -1,-0.2 0.918 110.1 50.8 -64.0 -43.2 12.6 4.5 32.6 30 31 A E H 3<5S+ 0 0 102 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.921 105.4 57.8 -62.1 -39.6 9.5 6.2 34.2 31 32 A Q T 3<5S- 0 0 57 -4,-2.7 -27,-0.7 -5,-0.2 -1,-0.3 0.463 126.0-101.8 -72.2 1.0 7.4 3.2 33.1 32 33 A G T < 5S+ 0 0 29 -3,-1.9 -26,-1.0 1,-0.3 -3,-0.2 0.270 72.5 140.3 101.9 -12.5 9.7 0.9 35.1 33 34 A A < - 0 0 7 -5,-1.8 2,-0.5 -28,-0.2 -1,-0.3 -0.240 50.0-127.0 -64.9 153.5 11.9 -0.6 32.5 34 35 A Q E -a 8 0A 76 -27,-3.4 -25,-2.4 -30,-0.1 2,-0.2 -0.929 31.1-147.2-102.1 124.8 15.7 -1.2 33.2 35 36 A L E -a 9 0A 4 -2,-0.5 2,-0.4 -27,-0.2 -25,-0.2 -0.619 23.6-168.0-100.3 156.6 17.9 0.3 30.6 36 37 A V E -a 10 0A 0 -27,-1.0 -25,-1.6 -2,-0.2 2,-0.3 -0.959 26.4-155.1-135.3 102.9 21.2 -0.5 29.0 37 38 A L E -ac 11 59A 2 21,-0.9 23,-2.6 -2,-0.4 2,-0.4 -0.693 7.3-161.1 -90.4 141.3 22.3 2.5 27.0 38 39 A T E - c 0 60A 5 -27,-1.4 -24,-0.7 -2,-0.3 2,-0.3 -0.925 6.3-166.2-118.6 144.6 24.7 2.3 24.0 39 40 A G E - c 0 61A 4 21,-2.4 23,-2.7 -2,-0.4 4,-0.1 -0.979 18.1-137.0-133.3 148.0 26.6 5.3 22.5 40 41 A F S S- 0 0 99 -2,-0.3 -1,-0.2 -26,-0.3 22,-0.1 0.991 70.1 -49.7 -63.6 -86.4 28.5 5.8 19.3 41 42 A D S S+ 0 0 101 20,-0.1 2,-3.1 1,-0.1 3,-0.3 0.647 113.5 82.0-129.6 -35.9 31.8 7.7 20.0 42 43 A R > + 0 0 123 1,-0.2 4,-3.0 2,-0.1 5,-0.5 -0.274 57.3 158.2 -73.9 60.9 31.4 10.8 22.1 43 44 A L H > + 0 0 24 -2,-3.1 4,-0.6 1,-0.2 -1,-0.2 0.837 67.9 41.3 -55.7 -46.1 31.4 8.5 25.1 44 45 A R H > S+ 0 0 126 -3,-0.3 4,-1.3 3,-0.1 -1,-0.2 0.834 120.4 47.9 -73.9 -27.5 32.4 11.1 27.8 45 46 A L H > S+ 0 0 63 2,-0.2 4,-1.0 1,-0.2 3,-0.3 0.979 114.1 38.6 -76.3 -61.1 30.1 13.6 26.2 46 47 A I H X S+ 0 0 2 -4,-3.0 4,-2.2 1,-0.2 -1,-0.2 0.654 108.9 68.5 -66.7 -12.9 26.8 11.7 25.7 47 48 A Q H X S+ 0 0 16 -4,-0.6 4,-0.9 -5,-0.5 3,-0.4 0.991 96.1 51.4 -65.4 -54.3 27.6 10.1 29.0 48 49 A R H < S+ 0 0 150 -4,-1.3 3,-0.3 1,-0.3 -2,-0.2 0.788 111.6 48.8 -49.0 -37.0 27.0 13.5 30.6 49 50 A I H >< S+ 0 0 28 -4,-1.0 3,-2.4 1,-0.2 4,-0.4 0.877 101.5 59.4 -75.4 -40.1 23.6 13.7 28.8 50 51 A T H >< S+ 0 0 9 -4,-2.2 3,-0.8 -3,-0.4 -1,-0.2 0.650 90.6 75.4 -65.2 -10.5 22.4 10.2 29.8 51 52 A D T 3< S+ 0 0 80 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.2 0.660 84.0 64.6 -72.3 -15.9 22.8 11.6 33.3 52 53 A R T < S+ 0 0 187 -3,-2.4 -1,-0.2 -4,-0.1 -2,-0.2 0.720 76.5 106.0 -77.5 -22.8 19.6 13.5 32.7 53 54 A L S < S- 0 0 5 -3,-0.8 -27,-0.1 -4,-0.4 4,-0.1 -0.451 88.5-114.9 -61.6 125.5 17.6 10.2 32.4 54 55 A P S S+ 0 0 82 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.675 97.4 31.6 -33.2 -32.1 15.6 9.8 35.6 55 56 A A S S- 0 0 49 -5,-0.1 2,-0.3 -29,-0.0 -2,-0.1 -0.934 91.9 -97.4-135.3 157.2 17.7 6.7 36.4 56 57 A K - 0 0 128 -2,-0.3 -21,-0.2 -4,-0.1 -5,-0.1 -0.545 37.6-178.7 -75.7 130.3 21.2 5.5 35.8 57 58 A A - 0 0 11 -2,-0.3 -21,-0.2 -7,-0.2 2,-0.1 -0.990 34.9-108.2-132.0 119.1 21.6 3.1 32.9 58 59 A P - 0 0 46 0, 0.0 -21,-0.9 0, 0.0 2,-0.4 -0.255 31.4-140.0 -51.7 115.9 25.0 1.6 32.0 59 60 A L E -c 37 0A 24 659,-0.4 2,-0.3 -23,-0.2 -21,-0.2 -0.677 22.2-175.1 -82.5 127.8 26.5 3.2 28.9 60 61 A L E -c 38 0A 10 -23,-2.6 -21,-2.4 -2,-0.4 2,-0.5 -0.908 27.3-109.9-122.6 149.8 28.2 0.7 26.6 61 62 A E E +c 39 0A 59 -2,-0.3 2,-0.3 -23,-0.2 -21,-0.2 -0.681 39.6 169.0 -85.4 130.3 30.1 1.6 23.4 62 63 A L + 0 0 8 -23,-2.7 2,-0.7 -2,-0.5 3,-0.1 -0.852 19.7 176.1-148.0 108.3 28.6 0.6 20.0 63 64 A D > - 0 0 35 -2,-0.3 3,-2.1 3,-0.2 7,-0.3 -0.945 23.4-153.1-104.4 110.4 29.6 1.6 16.5 64 65 A V T 3 S+ 0 0 10 -2,-0.7 -1,-0.1 1,-0.3 6,-0.1 0.755 90.0 62.7 -58.2 -26.8 27.2 -0.4 14.4 65 66 A Q T 3 S+ 0 0 53 1,-0.1 2,-0.8 -3,-0.1 -1,-0.3 0.639 88.5 85.3 -75.5 -11.6 29.6 -0.5 11.5 66 67 A N X> - 0 0 40 -3,-2.1 4,-2.3 1,-0.1 3,-1.2 -0.801 59.6-163.0-103.4 112.0 32.2 -2.3 13.6 67 68 A E H 3> S+ 0 0 100 -2,-0.8 4,-2.2 1,-0.3 -1,-0.1 0.629 95.2 60.2 -59.2 -16.4 31.9 -6.1 13.7 68 69 A E H 3> S+ 0 0 151 2,-0.2 4,-2.0 3,-0.2 -1,-0.3 0.890 108.7 43.5 -77.2 -40.1 34.2 -6.0 16.8 69 70 A H H <> S+ 0 0 36 -3,-1.2 4,-1.8 -6,-0.3 -2,-0.2 0.959 115.0 49.1 -66.7 -51.0 31.6 -3.9 18.5 70 71 A L H >X S+ 0 0 15 -4,-2.3 3,-0.9 -7,-0.3 4,-0.6 0.961 110.6 50.0 -53.0 -57.6 28.7 -6.1 17.3 71 72 A A H 3X S+ 0 0 80 -4,-2.2 4,-0.6 1,-0.3 3,-0.3 0.889 113.2 45.2 -49.5 -51.2 30.4 -9.3 18.4 72 73 A S H 3X S+ 0 0 44 -4,-2.0 4,-2.4 1,-0.2 -1,-0.3 0.793 94.5 89.7 -65.3 -25.1 31.2 -8.0 21.9 73 74 A L H X S+ 0 0 52 -4,-2.4 4,-2.9 1,-0.2 3,-1.4 0.967 111.0 59.6 -54.9 -54.0 28.9 -6.8 27.4 77 78 A V H 3X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.3 5,-0.3 0.840 102.8 53.7 -41.9 -45.2 25.1 -6.5 27.7 78 79 A T H 3X S+ 0 0 51 -4,-2.2 4,-3.0 -3,-0.3 -1,-0.3 0.864 110.8 44.6 -60.8 -40.4 25.1 -9.7 29.8 79 80 A E H << S+ 0 0 113 -4,-1.4 -1,-0.2 -3,-1.4 -2,-0.2 0.892 111.7 56.0 -69.2 -35.9 27.7 -8.2 32.2 80 81 A A H < S+ 0 0 20 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.883 122.8 23.5 -61.9 -43.1 25.6 -5.0 32.1 81 82 A I H < S- 0 0 15 -4,-2.5 2,-0.2 1,-0.2 -2,-0.2 0.821 115.7-104.8 -93.2 -42.1 22.4 -6.7 33.2 82 83 A G < - 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