==== 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 15-SEP-09 3JUW . COMPND 2 MOLECULE: PROBABLE GNAT-FAMILY ACETYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA PERTUSSIS; . AUTHOR J.OSIPIUK,R.WU,G.COBB,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCT . 496 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24188.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 341 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 22.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.6 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 . 6 1.2 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 . 28 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 142 28.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.0 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 0 0 5 1 0 0 0 0 1 1 1 3 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 . 0 3 0 3 3 7 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 0 0 0 3 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 5 A R 0 0 141 0, 0.0 2,-0.2 0, 0.0 52,-0.0 0.000 360.0 360.0 360.0 153.4 18.8 8.7 20.8 2 6 A Q - 0 0 136 10,-0.1 2,-0.4 1,-0.1 0, 0.0 -0.383 360.0-147.5 -73.7 125.0 17.4 8.3 17.3 3 7 A V - 0 0 56 -2,-0.2 2,-0.3 9,-0.1 9,-0.2 -0.712 16.9-155.9 -82.8 134.0 19.6 6.7 14.6 4 8 A L E -A 11 0A 30 7,-2.7 7,-3.1 -2,-0.4 2,-0.4 -0.835 3.2-153.9-111.9 153.8 18.9 8.1 11.2 5 9 A K E -A 10 0A 171 -2,-0.3 2,-0.2 5,-0.2 5,-0.2 -0.969 11.0-177.7-127.4 138.4 19.6 6.3 8.0 6 10 A T - 0 0 30 3,-3.0 3,-0.4 -2,-0.4 105,-0.1 -0.763 50.8 -85.1-119.7-179.8 20.3 7.6 4.5 7 11 A D S S+ 0 0 159 -2,-0.2 3,-0.0 1,-0.2 -1,-0.0 0.838 126.5 13.0 -45.4 -38.8 20.9 5.8 1.2 8 12 A R S S+ 0 0 99 99,-0.1 2,-0.3 1,-0.1 -1,-0.2 0.309 121.1 56.5-129.6 5.8 24.5 5.4 2.0 9 13 A L - 0 0 2 -3,-0.4 -3,-3.0 56,-0.2 2,-0.5 -0.989 55.2-145.9-142.9 148.9 25.1 6.2 5.7 10 14 A V E -AB 5 64A 35 54,-2.6 54,-3.8 -2,-0.3 2,-0.6 -0.980 24.2-155.0-109.2 130.3 23.9 5.3 9.1 11 15 A L E -AB 4 63A 0 -7,-3.1 -7,-2.7 -2,-0.5 52,-0.2 -0.945 14.2-175.7-113.1 106.5 23.9 8.5 11.3 12 16 A E E - B 0 62A 41 50,-2.1 50,-3.3 -2,-0.6 -9,-0.1 -0.937 31.5-112.5-110.7 124.5 24.4 7.7 15.0 13 17 A P E - B 0 61A 11 0, 0.0 48,-0.3 0, 0.0 2,-0.2 -0.251 46.6-104.2 -50.8 136.4 24.2 10.3 17.7 14 18 A Q + 0 0 2 46,-2.9 2,-0.3 35,-0.1 39,-0.1 -0.418 51.8 159.5 -77.3 134.5 27.7 10.6 19.2 15 19 A S > - 0 0 30 -2,-0.2 3,-1.5 -3,-0.1 32,-0.1 -0.933 54.5 -98.1-141.8 171.5 28.3 9.0 22.5 16 20 A X G > S+ 0 0 17 -2,-0.3 3,-2.0 1,-0.3 4,-0.2 0.692 106.5 82.9 -63.3 -25.0 31.3 7.7 24.6 17 21 A A G 3 S+ 0 0 92 1,-0.3 -1,-0.3 2,-0.1 3,-0.3 0.807 94.9 42.8 -50.9 -34.9 30.7 4.2 23.4 18 22 A R G <> S+ 0 0 69 -3,-1.5 4,-2.3 1,-0.2 3,-0.3 0.124 77.1 122.7-101.0 25.8 32.6 4.8 20.1 19 23 A F H <> S+ 0 0 4 -3,-2.0 4,-2.6 1,-0.2 5,-0.2 0.858 71.8 48.5 -56.1 -46.0 35.5 6.7 21.6 20 24 A D H > S+ 0 0 117 -3,-0.3 4,-2.0 -4,-0.2 -1,-0.2 0.901 115.7 44.2 -58.7 -43.4 38.3 4.5 20.3 21 25 A Q H > S+ 0 0 69 -3,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.847 116.6 45.6 -72.1 -38.7 37.0 4.4 16.8 22 26 A W H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.873 109.9 54.0 -76.9 -39.7 36.3 8.1 16.7 23 27 A F H X S+ 0 0 13 -4,-2.6 4,-1.6 -5,-0.3 -2,-0.2 0.930 107.6 51.4 -59.2 -45.9 39.6 9.1 18.2 24 28 A A H X S+ 0 0 34 -4,-2.0 4,-1.0 1,-0.2 -2,-0.2 0.886 110.0 49.9 -60.2 -38.7 41.4 7.0 15.5 25 29 A X H >X S+ 0 0 23 -4,-1.5 3,-0.8 1,-0.2 4,-0.8 0.937 108.0 53.3 -62.4 -45.6 39.4 8.9 12.8 26 30 A E H 3< S+ 0 0 1 -4,-2.4 3,-0.4 1,-0.2 -2,-0.2 0.823 106.8 53.1 -60.3 -30.0 40.3 12.3 14.4 27 31 A R H 3< S+ 0 0 133 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.740 104.3 53.4 -82.2 -18.6 44.0 11.4 14.2 28 32 A Q H << S+ 0 0 146 -4,-1.0 2,-0.8 -3,-0.8 -1,-0.2 0.543 85.3 99.3 -89.4 -8.3 44.0 10.6 10.5 29 33 A R S < S- 0 0 71 -4,-0.8 2,-1.6 -3,-0.4 6,-0.6 -0.714 74.6-142.1 -76.0 109.1 42.4 14.0 9.8 30 34 A D + 0 0 126 -2,-0.8 2,-0.3 4,-0.1 -3,-0.1 -0.517 61.5 99.1 -82.3 84.9 45.4 16.1 8.7 31 35 A E S >> S- 0 0 91 -2,-1.6 4,-1.8 -4,-0.1 3,-1.6 -0.937 80.9 -93.2-170.1 130.4 44.5 19.4 10.3 32 36 A A T 34 S+ 0 0 57 -2,-0.3 -2,-0.0 1,-0.2 5,-0.0 -0.275 113.0 34.0 -53.6 136.5 45.6 21.3 13.5 33 37 A G T 34 S+ 0 0 25 1,-0.1 -1,-0.2 0, 0.0 -7,-0.0 0.355 123.9 47.4 93.6 -2.0 43.1 20.5 16.4 34 38 A H T X4 S+ 0 0 26 -3,-1.6 3,-1.3 -5,-0.1 -2,-0.2 0.592 109.1 41.2-130.1 -61.7 42.6 17.0 15.1 35 39 A R T 3< S+ 0 0 123 -4,-1.8 -3,-0.1 -6,-0.6 -8,-0.1 0.653 120.0 48.5 -60.1 -19.8 45.9 15.2 14.3 36 40 A D T 3 S+ 0 0 92 -5,-0.4 2,-0.4 -10,-0.1 -1,-0.2 0.096 76.8 126.5-117.8 21.1 47.4 16.7 17.4 37 41 A L < - 0 0 17 -3,-1.3 2,-0.1 -14,-0.1 -3,-0.0 -0.653 54.7-134.4 -73.7 132.3 44.9 15.9 20.2 38 42 A T > - 0 0 78 -2,-0.4 4,-2.1 1,-0.1 5,-0.2 -0.371 32.0-105.6 -69.1 167.6 46.2 14.1 23.2 39 43 A E H > S+ 0 0 70 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.894 123.7 52.7 -68.6 -37.0 43.9 11.3 24.3 40 44 A D H > S+ 0 0 22 209,-0.4 4,-2.8 2,-0.2 -1,-0.2 0.922 108.8 48.4 -64.6 -39.4 42.6 13.4 27.2 41 45 A Q H > S+ 0 0 103 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.904 113.7 48.1 -63.6 -38.2 41.8 16.4 24.8 42 46 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.942 111.1 50.9 -69.2 -43.1 40.0 14.0 22.5 43 47 A W H X S+ 0 0 5 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.912 110.6 47.8 -60.5 -44.6 38.1 12.5 25.4 44 48 A L H X S+ 0 0 52 -4,-2.8 4,-2.0 2,-0.2 -1,-0.2 0.866 109.8 53.8 -65.4 -33.6 37.0 15.9 26.7 45 49 A R H X S+ 0 0 73 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.926 111.5 44.0 -66.9 -41.9 35.9 16.9 23.3 46 50 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.903 110.3 55.0 -70.2 -38.3 33.7 13.8 23.0 47 51 A C H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.901 107.8 52.0 -52.9 -41.4 32.4 14.2 26.6 48 52 A A H X S+ 0 0 3 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.905 104.6 54.7 -65.7 -37.5 31.4 17.8 25.4 49 53 A R H X S+ 0 0 19 -4,-1.8 4,-1.6 1,-0.2 11,-0.2 0.921 110.1 46.6 -63.5 -42.4 29.5 16.3 22.4 50 54 A Q H X S+ 0 0 15 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.903 108.7 56.0 -64.1 -41.4 27.5 14.1 24.8 51 55 A G H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.843 104.7 53.9 -52.5 -39.7 26.9 17.1 27.1 52 56 A X H X S+ 0 0 2 -4,-1.9 4,-2.3 2,-0.2 6,-0.6 0.898 106.9 49.3 -62.3 -50.1 25.4 18.9 24.1 53 57 A W H X S+ 0 0 14 -4,-1.6 4,-1.7 1,-0.2 -2,-0.2 0.871 113.1 49.5 -55.0 -42.6 22.9 16.1 23.4 54 58 A D H < S+ 0 0 38 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.868 116.8 38.1 -65.4 -42.7 22.0 16.2 27.1 55 59 A A H < S+ 0 0 37 -4,-2.2 -2,-0.2 -5,-0.1 -1,-0.2 0.853 133.6 18.5 -81.5 -33.0 21.4 19.9 27.4 56 60 A Y H < S- 0 0 77 -4,-2.3 -3,-0.2 2,-0.3 -2,-0.2 0.466 88.5-124.3-121.2 -6.5 19.8 20.6 24.0 57 61 A A S < S+ 0 0 82 -4,-1.7 2,-0.3 -5,-0.3 -4,-0.2 0.734 86.3 74.0 54.6 27.5 18.4 17.3 22.5 58 62 A C + 0 0 18 -6,-0.6 -2,-0.3 19,-0.0 2,-0.3 -0.966 53.3 105.9-151.8 166.0 20.5 17.8 19.4 59 63 A G - 0 0 0 -2,-0.3 18,-0.9 -3,-0.1 2,-0.2 -0.970 55.9 -3.9 166.6-148.3 24.1 17.6 18.4 60 64 A F E - C 0 76A 4 -2,-0.3 -46,-2.9 16,-0.3 2,-0.3 -0.485 46.0-159.6 -86.5 150.0 26.7 15.6 16.5 61 65 A Y E -BC 13 75A 8 14,-3.0 14,-1.7 -48,-0.3 2,-0.3 -0.911 18.2-127.1-122.5 145.0 26.4 12.3 14.7 62 66 A Y E -BC 12 74A 0 -50,-3.3 -50,-2.1 -2,-0.3 2,-0.7 -0.744 24.6-136.4 -77.0 138.9 28.9 9.6 13.7 63 67 A L E -BC 11 73A 1 10,-2.5 9,-3.0 -2,-0.3 10,-0.8 -0.907 27.5-170.2 -97.7 115.2 28.6 8.8 9.9 64 68 A L E -BC 10 71A 9 -54,-3.8 -54,-2.6 -2,-0.7 7,-0.2 -0.874 25.2-119.6-111.1 137.6 28.8 5.0 9.6 65 69 A D > - 0 0 29 5,-2.7 4,-2.5 -2,-0.4 -56,-0.2 -0.635 18.4-144.7 -68.4 123.0 29.2 2.9 6.4 66 70 A P T 4 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -57,-0.1 0.727 96.2 44.1 -65.9 -23.0 26.1 0.6 6.2 67 71 A V T 4 S+ 0 0 134 -59,-0.2 -2,-0.0 3,-0.1 -59,-0.0 0.952 128.9 17.6 -84.6 -59.0 28.2 -2.2 4.7 68 72 A S T 4 S- 0 0 60 2,-0.1 3,-0.1 1,-0.0 -1,-0.1 0.618 87.4-129.9 -93.0 -18.5 31.5 -2.2 6.8 69 73 A G < + 0 0 36 -4,-2.5 2,-0.1 1,-0.3 -1,-0.0 0.451 59.6 141.6 78.7 -2.2 30.5 -0.3 9.9 70 74 A E - 0 0 108 -6,-0.1 -5,-2.7 -5,-0.1 2,-0.5 -0.424 59.1-108.9 -71.3 151.4 33.6 1.9 9.6 71 75 A X E -C 64 0A 18 -7,-0.2 -7,-0.2 1,-0.1 -1,-0.1 -0.703 31.0-177.2 -86.7 122.1 33.2 5.5 10.5 72 76 A R E - 0 0 31 -9,-3.0 27,-2.6 -2,-0.5 2,-0.3 0.432 59.9 -63.6 -97.0 -4.3 33.4 7.8 7.4 73 77 A G E -CD 63 98A 1 -10,-0.8 -10,-2.5 25,-0.3 2,-0.3 -0.995 52.3 -94.9 153.7-157.7 33.2 11.1 9.3 74 78 A E E +CD 62 97A 4 23,-2.2 23,-2.0 -2,-0.3 2,-0.3 -0.974 30.7 169.6-160.7 147.3 30.9 13.1 11.5 75 79 A A E +CD 61 96A 0 -14,-1.7 -14,-3.0 -2,-0.3 2,-0.3 -0.978 23.8 90.3-157.3 162.3 28.3 15.9 11.2 76 80 A G E -CD 60 95A 0 19,-1.8 19,-2.1 -2,-0.3 2,-0.3 -0.995 65.7 -40.9 148.4-146.2 25.6 17.7 13.1 77 81 A F E - D 0 94A 5 -18,-0.9 2,-0.3 -2,-0.3 17,-0.2 -0.840 41.6-175.6-128.6 145.0 25.1 20.6 15.4 78 82 A Q E - D 0 93A 16 15,-1.6 15,-2.5 -2,-0.3 2,-0.5 -0.948 20.5-136.1-139.5 160.0 27.2 22.1 18.1 79 83 A F + 0 0 12 -2,-0.3 2,-0.3 13,-0.2 10,-0.1 -0.994 35.1 165.0-122.6 125.9 26.9 24.9 20.6 80 84 A R - 0 0 43 -2,-0.5 10,-2.1 11,-0.3 11,-0.2 -0.943 37.4-147.3-142.1 152.1 29.9 27.1 21.0 81 85 A R + 0 0 46 -2,-0.3 127,-0.3 8,-0.2 130,-0.1 -0.545 36.0 151.3-123.5 68.3 31.0 30.4 22.5 82 86 A R - 0 0 43 -2,-0.2 -1,-0.1 125,-0.1 125,-0.1 0.536 65.9-108.5 -76.8 -7.2 33.7 31.5 20.2 83 87 A G S S+ 0 0 23 -3,-0.1 -2,-0.1 2,-0.1 -1,-0.1 0.754 78.6 130.0 88.5 28.0 32.9 35.2 20.8 84 88 A F S S- 0 0 35 1,-0.3 3,-0.2 351,-0.0 -3,-0.0 0.342 74.1 -95.2 -94.6 5.4 31.4 36.2 17.5 85 89 A G >> - 0 0 25 1,-0.2 4,-3.1 2,-0.1 3,-1.8 -0.207 41.9 -66.0 107.4 166.3 28.4 37.8 19.1 86 90 A P T 34 S+ 0 0 124 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.661 125.1 64.8 -71.6 -17.2 24.8 36.9 20.1 87 91 A G T 34 S+ 0 0 34 -3,-0.2 -2,-0.1 1,-0.1 3,-0.0 0.670 123.4 15.9 -70.7 -17.8 23.8 36.5 16.5 88 92 A F T X4 S+ 0 0 2 -3,-1.8 3,-0.9 41,-0.0 -8,-0.2 0.727 105.5 80.4-125.5 -53.5 26.2 33.6 16.3 89 93 A D T 3< S+ 0 0 19 -4,-3.1 -8,-0.2 1,-0.2 -10,-0.0 -0.353 100.6 19.5 -60.8 147.2 27.3 32.1 19.7 90 94 A N T 3 S+ 0 0 54 -10,-2.1 -1,-0.2 1,-0.2 -11,-0.1 0.811 96.4 112.9 56.2 33.7 24.8 29.8 21.3 91 95 A H S < S- 0 0 51 -3,-0.9 -11,-0.3 -11,-0.2 2,-0.3 -0.916 85.6 -84.3-119.5 158.7 22.8 28.9 18.1 92 96 A P - 0 0 2 0, 0.0 37,-2.6 0, 0.0 2,-0.6 -0.484 51.0-159.2 -63.5 123.3 22.8 25.5 16.6 93 97 A E E -De 78 129A 5 -15,-2.5 -15,-1.6 -2,-0.3 37,-0.2 -0.931 6.4-139.4-109.4 122.1 25.9 25.6 14.5 94 98 A A E +D 77 0A 3 35,-3.0 37,-0.5 -2,-0.6 2,-0.3 -0.525 30.1 162.8 -79.7 144.2 26.2 23.1 11.7 95 99 A A E +D 76 0A 22 -19,-2.1 -19,-1.8 -2,-0.2 2,-0.3 -0.987 8.2 174.2-160.9 151.9 29.5 21.4 11.0 96 100 A W E -D 75 0A 45 -2,-0.3 2,-0.3 -21,-0.2 -21,-0.2 -0.983 9.6-175.9-159.6 154.8 30.7 18.4 9.1 97 101 A A E -D 74 0A 19 -23,-2.0 -23,-2.2 -2,-0.3 2,-0.4 -0.909 9.9-156.7-159.4 137.0 33.8 16.5 8.1 98 102 A V E -D 73 0A 17 -2,-0.3 -25,-0.3 -25,-0.2 5,-0.1 -0.918 36.3-100.8-114.6 138.0 34.4 13.4 5.9 99 103 A A > - 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