==== 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 TRANSFERASE 10-AUG-07 2QX1 . COMPND 2 MOLECULE: BETA-KETOACYL-ACP SYNTHASE III; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.SACHDEVA,F.MUSAYEV,M.ALHAMADSHEH,J.N.SCARSDALE,H.T.WRIGHT, . 668 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23014.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 491 73.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 93 13.9 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 . 2 0.3 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 . 4 0.6 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 . 48 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 172 25.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.9 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 0 2 2 1 2 1 0 2 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 0 2 4 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 . 2 0 4 3 0 0 0 4 2 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 . 4 0 0 0 2 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 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 -10 A M 0 0 206 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-179.8 -12.9 27.7 18.5 2 -9 A T - 0 0 57 1,-0.1 2,-0.3 646,-0.0 580,-0.1 0.954 360.0-143.5 51.7 95.5 -9.4 26.7 17.2 3 -8 A E - 0 0 89 578,-0.1 2,-0.5 1,-0.0 -1,-0.1 -0.618 13.5-115.8 -89.0 144.0 -7.3 25.4 20.1 4 -7 A I - 0 0 3 513,-0.6 513,-0.2 -2,-0.3 577,-0.2 -0.699 37.3-129.6 -76.8 123.7 -3.5 26.1 20.5 5 -6 A A - 0 0 38 575,-1.7 2,-0.4 -2,-0.5 576,-0.1 -0.406 14.9-143.1 -75.6 146.1 -1.7 22.7 20.3 6 -5 A T - 0 0 62 514,-0.1 2,-0.3 -2,-0.1 514,-0.1 -0.846 5.7-152.0-106.7 147.5 0.8 21.5 22.9 7 -4 A T - 0 0 53 -2,-0.4 2,-0.3 131,-0.3 133,-0.1 -0.728 9.9-162.3-105.4 163.7 3.9 19.5 22.3 8 -3 A S - 0 0 81 -2,-0.3 2,-0.2 131,-0.2 130,-0.2 -0.970 7.3-175.0-141.8 153.1 5.5 17.1 24.7 9 -2 A G - 0 0 32 128,-2.4 128,-0.1 -2,-0.3 133,-0.1 -0.803 44.0 -24.6-138.6-179.0 9.0 15.6 25.0 10 -1 A A - 0 0 20 -2,-0.2 -1,-0.2 126,-0.2 129,-0.1 0.112 45.6-149.3 -27.6 128.8 11.2 13.1 26.9 11 1 A R S S+ 0 0 181 1,-0.2 2,-0.4 168,-0.1 -1,-0.1 0.791 83.5 38.8 -79.1 -32.3 10.0 12.6 30.5 12 2 A S + 0 0 13 167,-0.2 167,-2.4 170,-0.1 2,-0.3 -0.986 69.0 170.2-128.0 126.8 13.5 11.9 31.9 13 3 A V E +A 178 0A 0 -2,-0.4 170,-1.6 165,-0.3 171,-0.5 -0.852 4.2 166.8-128.7 162.0 16.6 13.8 30.8 14 4 A G E -A 177 0A 2 163,-2.1 2,-1.5 -2,-0.3 163,-1.3 -0.983 46.7 -68.5-165.2 175.1 20.2 13.9 32.1 15 5 A L E -A 176 0A 11 316,-0.5 161,-0.2 168,-0.4 319,-0.1 -0.586 39.6-178.9 -76.1 88.8 23.8 14.9 31.7 16 6 A L E - 0 0 56 159,-2.0 2,-0.3 -2,-1.5 -1,-0.2 0.896 66.9 -19.6 -55.1 -39.3 24.9 12.5 28.9 17 7 A S E -A 175 0A 0 158,-0.7 158,-1.4 316,-0.2 2,-0.3 -0.937 53.9-132.2-156.4 175.9 28.4 14.0 29.2 18 8 A V E -A 174 0A 3 -2,-0.3 2,-0.4 156,-0.2 156,-0.2 -0.990 14.7-168.9-139.2 132.1 30.7 16.8 30.3 19 9 A G E -A 173 0A 0 154,-3.1 154,-3.0 -2,-0.3 2,-0.4 -0.985 10.6-165.3-122.0 136.0 33.4 18.6 28.2 20 10 A A E -A 172 0A 23 -2,-0.4 2,-0.4 152,-0.2 152,-0.2 -0.958 11.1-169.7-129.0 136.5 35.9 20.9 29.8 21 11 A Y E +A 171 0A 36 150,-3.3 150,-2.8 -2,-0.4 47,-0.1 -0.980 7.8 173.7-126.0 121.7 38.4 23.5 28.5 22 12 A R - 0 0 55 -2,-0.4 148,-0.1 148,-0.2 2,-0.1 -0.989 36.1-114.4-121.5 133.0 41.1 25.2 30.6 23 13 A P - 0 0 1 0, 0.0 31,-0.1 0, 0.0 146,-0.1 -0.358 22.7-121.6 -69.6 147.9 43.6 27.5 29.0 24 14 A E S S+ 0 0 170 29,-0.1 2,-0.6 -2,-0.1 31,-0.1 0.831 82.5 97.2 -62.0 -35.6 47.3 26.3 29.1 25 15 A R - 0 0 117 29,-0.4 29,-2.0 1,-0.1 2,-0.4 -0.392 59.7-158.1 -67.9 104.5 48.7 29.4 30.9 26 16 A V E -J 53 0B 64 -2,-0.6 2,-0.5 27,-0.2 27,-0.2 -0.653 1.6-160.7 -76.0 131.7 49.1 28.8 34.6 27 17 A V E -J 52 0B 3 25,-3.3 25,-1.8 -2,-0.4 5,-0.0 -0.969 16.1-147.0-115.7 115.1 49.3 31.9 36.8 28 18 A T E > -J 51 0B 52 -2,-0.5 4,-1.4 23,-0.2 23,-0.2 -0.223 23.1-109.8 -80.4 167.0 50.8 31.1 40.3 29 19 A N H > S+ 0 0 1 21,-0.9 4,-1.7 2,-0.2 3,-0.4 0.927 119.4 51.7 -60.3 -45.4 50.0 32.7 43.6 30 20 A D H 4 S+ 0 0 107 1,-0.2 -1,-0.2 2,-0.2 8,-0.1 0.884 106.6 55.7 -56.9 -42.0 53.4 34.5 43.8 31 21 A E H >4 S+ 0 0 54 1,-0.2 3,-0.9 2,-0.2 -1,-0.2 0.842 106.3 50.0 -59.3 -38.2 52.7 35.9 40.3 32 22 A I H >< S+ 0 0 2 -4,-1.4 3,-1.1 -3,-0.4 -1,-0.2 0.890 100.8 65.0 -64.6 -39.6 49.4 37.4 41.6 33 23 A C T 3< S+ 0 0 24 -4,-1.7 5,-0.4 1,-0.2 3,-0.2 0.225 76.4 90.4 -76.3 15.4 51.2 39.0 44.5 34 24 A Q T < S+ 0 0 131 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.1 0.903 97.1 30.5 -74.5 -44.0 53.3 41.2 42.3 35 25 A H S < S+ 0 0 92 -3,-1.1 2,-0.3 -4,-0.2 -1,-0.2 0.057 121.7 53.6-106.8 23.5 50.8 44.1 42.3 36 26 A I S S- 0 0 19 -3,-0.2 2,-1.2 124,-0.1 124,-0.1 -0.986 86.2-106.7-151.2 155.0 49.3 43.5 45.8 37 27 A D S S+ 0 0 117 -2,-0.3 2,-0.2 2,-0.0 -3,-0.1 -0.713 77.7 90.1 -85.6 92.8 50.6 43.1 49.4 38 28 A S - 0 0 39 -2,-1.2 2,-0.3 -5,-0.4 3,-0.1 -0.782 55.9-131.3-155.7-161.1 50.2 39.3 50.1 39 29 A S > - 0 0 58 -2,-0.2 4,-1.7 1,-0.1 5,-0.2 -0.951 34.3-100.2-158.3 169.7 51.8 35.8 49.9 40 30 A D H > S+ 0 0 66 -2,-0.3 4,-3.0 2,-0.2 5,-0.2 0.952 120.8 50.0 -61.9 -51.7 51.0 32.3 48.7 41 31 A E H > S+ 0 0 130 1,-0.2 4,-2.0 2,-0.2 5,-0.3 0.852 109.7 52.0 -54.5 -41.6 50.1 31.0 52.2 42 32 A W H > S+ 0 0 103 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.890 114.4 42.3 -64.5 -41.1 47.8 34.0 52.8 43 33 A I H X>S+ 0 0 0 -4,-1.7 4,-1.3 2,-0.2 5,-0.7 0.953 115.5 47.6 -72.0 -49.9 45.9 33.3 49.5 44 34 A Y H X5S+ 0 0 79 -4,-3.0 4,-1.4 3,-0.2 3,-0.4 0.915 112.8 46.5 -61.8 -48.0 45.7 29.5 49.8 45 35 A T H <5S+ 0 0 56 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.914 117.0 42.5 -60.2 -45.1 44.4 29.3 53.4 46 36 A R H <5S+ 0 0 134 -4,-1.3 -1,-0.2 -5,-0.3 -2,-0.2 0.585 137.3 11.5 -83.0 -11.1 41.7 32.0 53.0 47 37 A T H <5S- 0 0 4 -4,-1.3 215,-3.3 -3,-0.4 216,-0.2 0.602 88.5-124.3-128.1 -44.0 40.5 30.8 49.6 48 38 A G << + 0 0 1 -4,-1.4 2,-0.4 -5,-0.7 -4,-0.2 0.426 65.8 134.6 99.9 3.7 42.0 27.4 48.8 49 39 A I + 0 0 0 -6,-0.5 -1,-0.4 1,-0.2 236,-0.2 -0.737 22.0 163.9 -87.3 129.7 43.4 28.7 45.5 50 40 A K S S- 0 0 65 235,-2.6 -21,-0.9 1,-0.5 2,-0.3 0.756 70.7 -9.2-105.1 -52.7 47.0 27.7 44.7 51 41 A T E -J 28 0B 28 234,-1.6 -1,-0.5 -23,-0.2 237,-0.4 -0.914 62.9-164.5-142.4 162.8 47.1 28.5 41.0 52 42 A R E -J 27 0B 1 -25,-1.8 -25,-3.3 -2,-0.3 2,-0.5 -0.961 22.7-106.9-149.1 168.5 44.6 29.5 38.3 53 43 A R E -J 26 0B 68 234,-0.3 116,-3.1 -2,-0.3 2,-0.4 -0.841 22.0-164.5-107.2 128.3 44.4 29.6 34.5 54 44 A F - 0 0 23 -29,-2.0 -29,-0.4 -2,-0.5 97,-0.1 -0.927 23.7-122.3-109.6 134.3 44.3 32.9 32.5 55 45 A A - 0 0 9 -2,-0.4 2,-0.0 1,-0.1 96,-0.0 -0.285 28.4-100.8 -72.9 157.1 43.2 32.8 28.8 56 46 A A > - 0 0 42 1,-0.1 3,-1.2 4,-0.1 -1,-0.1 -0.285 33.5-109.8 -71.1 164.3 45.3 33.9 25.9 57 47 A D T 3 S+ 0 0 159 1,-0.3 -1,-0.1 -2,-0.0 -2,-0.1 0.764 116.7 53.7 -71.0 -28.3 44.7 37.4 24.3 58 48 A D T 3 S+ 0 0 141 2,-0.0 -1,-0.3 5,-0.0 2,-0.1 0.402 98.3 90.7 -85.2 3.5 43.2 36.1 21.1 59 49 A E < + 0 0 35 -3,-1.2 2,-0.3 4,-0.1 -4,-0.0 -0.481 50.4 171.4 -98.9 168.9 40.6 34.0 23.1 60 50 A S > - 0 0 49 -2,-0.1 4,-2.8 1,-0.1 5,-0.4 -0.982 52.6 -82.3-164.0 164.9 37.1 34.9 24.4 61 51 A A H > S+ 0 0 1 31,-0.6 4,-1.9 -2,-0.3 32,-0.1 0.835 129.9 45.9 -40.5 -39.9 34.0 33.5 26.1 62 52 A A H > S+ 0 0 5 2,-0.2 4,-3.0 3,-0.2 5,-0.2 0.974 111.3 47.5 -73.5 -56.4 33.0 32.3 22.6 63 53 A S H > S+ 0 0 46 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.926 118.8 42.2 -47.9 -52.7 36.3 30.7 21.5 64 54 A M H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.951 111.9 53.8 -61.6 -53.5 36.5 28.9 24.8 65 55 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.4 -1,-0.2 0.889 108.2 51.9 -45.5 -49.3 32.9 28.0 24.9 66 56 A T H X S+ 0 0 8 -4,-3.0 4,-1.8 2,-0.2 -1,-0.2 0.927 108.1 49.9 -56.6 -48.9 33.2 26.4 21.4 67 57 A E H X S+ 0 0 53 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.942 109.8 51.2 -58.9 -48.0 36.2 24.3 22.5 68 58 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 105,-0.3 0.875 105.7 56.6 -52.0 -42.8 34.4 23.0 25.5 69 59 A C H X S+ 0 0 0 -4,-2.0 4,-3.5 1,-0.2 -1,-0.2 0.908 105.6 49.6 -62.4 -44.0 31.3 22.0 23.4 70 60 A R H X S+ 0 0 115 -4,-1.8 4,-2.9 2,-0.2 -1,-0.2 0.929 109.8 52.1 -55.1 -46.3 33.4 19.8 21.1 71 61 A R H X S+ 0 0 107 -4,-1.8 4,-1.6 1,-0.2 -2,-0.2 0.902 113.7 43.3 -64.3 -39.9 34.9 18.1 24.1 72 62 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 3,-0.4 0.963 112.5 52.1 -63.3 -55.0 31.4 17.4 25.5 73 63 A L H X>S+ 0 0 10 -4,-3.5 5,-3.1 1,-0.3 4,-0.7 0.859 110.8 49.0 -50.9 -41.7 30.1 16.3 22.1 74 64 A S H <5S+ 0 0 91 -4,-2.9 -1,-0.3 3,-0.2 3,-0.2 0.840 110.4 50.4 -67.4 -38.1 33.0 13.9 21.8 75 65 A N H <5S+ 0 0 73 -4,-1.6 -2,-0.2 -3,-0.4 -1,-0.2 0.796 110.4 48.8 -69.4 -31.2 32.4 12.4 25.3 76 66 A A H <5S- 0 0 29 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.626 115.8-116.1 -83.7 -14.8 28.7 11.9 24.7 77 67 A G T <5S+ 0 0 62 -4,-0.7 2,-0.3 1,-0.3 -3,-0.2 0.823 74.8 118.5 80.1 38.8 29.5 10.2 21.4 78 68 A L < - 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0 0 4 28,-0.5 31,-0.2 -2,-0.5 60,-0.1 -0.909 50.5-151.8-149.2 166.9 28.4 33.8 30.9 91 81 A N S S+ 0 0 9 58,-0.4 59,-0.1 -2,-0.3 28,-0.1 0.190 91.8 65.7-123.5 5.1 29.1 37.2 32.4 92 82 A T + 0 0 4 57,-0.4 2,-0.8 2,-0.0 -31,-0.6 -0.055 56.7 123.1-124.2 35.5 32.2 37.9 30.3 93 83 A H - 0 0 24 338,-0.1 2,-0.2 -32,-0.1 -3,-0.0 -0.874 50.6-155.2 -87.3 112.8 30.8 38.3 26.8 94 84 A F + 0 0 22 -2,-0.8 446,-2.5 445,-0.0 2,-0.4 -0.005 63.6 87.2 -91.0 33.8 32.1 41.8 26.0 95 85 A L - 0 0 43 444,-0.2 5,-0.1 -2,-0.2 444,-0.1 -0.993 63.6-152.2-129.6 124.9 29.4 42.6 23.4 96 86 A Q S S+ 0 0 30 -2,-0.4 360,-0.2 1,-0.3 -1,-0.1 0.917 84.4 41.1 -55.3 -41.8 26.0 44.0 24.1 97 87 A T S S+ 0 0 14 1,-0.1 439,-1.6 -3,-0.1 -1,-0.3 -0.946 86.5 43.8-152.7 159.7 25.1 42.2 21.0 98 88 A P S S- 0 0 6 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.682 79.4-119.3 -80.2 164.4 25.2 39.7 19.1 99 89 A P > - 0 0 3 0, 0.0 4,-0.8 0, 0.0 356,-0.1 -0.281 10.8-130.6 -66.6 155.3 24.9 36.8 21.6 100 90 A A H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.819 96.2 77.5 -72.2 -30.4 27.8 34.3 21.8 101 91 A A H > S+ 0 0 0 353,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.872 95.0 44.6 -52.0 -52.2 25.4 31.3 21.4 102 92 A P H > S+ 0 0 1 0, 0.0 4,-3.3 0, 0.0 426,-0.3 0.964 113.5 49.3 -54.0 -56.1 24.9 31.7 17.6 103 93 A M H X S+ 0 0 59 -4,-0.8 4,-2.4 1,-0.2 -2,-0.2 0.833 112.8 50.5 -51.8 -36.1 28.6 32.2 16.9 104 94 A V H X S+ 0 0 0 -4,-2.5 4,-1.1 2,-0.2 -1,-0.2 0.929 110.8 47.2 -67.8 -47.2 29.3 29.2 19.1 105 95 A A H >X>S+ 0 0 0 -4,-2.5 5,-2.0 -5,-0.2 4,-0.9 0.929 111.9 51.1 -60.1 -48.3 26.7 27.1 17.2 106 96 A A H ><5S+ 0 0 16 -4,-3.3 3,-1.8 5,-0.3 5,-0.3 0.955 105.2 56.3 -50.8 -54.6 28.2 28.3 13.9 107 97 A S H 3<5S+ 0 0 65 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.766 108.0 48.6 -50.8 -30.5 31.7 27.3 15.0 108 98 A L H <<5S- 0 0 29 -4,-1.1 -28,-0.3 -3,-0.7 -1,-0.3 0.628 120.3-107.5 -87.1 -16.7 30.5 23.7 15.6 109 99 A G T <<5S+ 0 0 61 -3,-1.8 2,-0.3 -4,-0.9 -3,-0.2 0.521 92.5 112.8 97.3 8.4 28.8 23.5 12.2 110 100 A A > < + 0 0 12 -5,-2.0 3,-1.6 -6,-0.2 -4,-0.2 -0.499 39.7 165.5-101.2 57.2 25.2 23.7 13.6 111 101 A K T 3 + 0 0 99 -2,-0.3 417,-1.4 -5,-0.3 -5,-0.3 0.710 67.9 35.3 -43.6 -38.9 24.7 27.1 11.9 112 102 A G T 3 S+ 0 0 37 415,-0.2 414,-1.2 -3,-0.1 -1,-0.3 0.309 84.3 120.3-111.6 6.1 20.9 27.3 12.2 113 103 A I < - 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