==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 02-FEB-11 3QLI . COMPND 2 MOLECULE: COENZYME A TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PESTIS; . AUTHOR R.TORRES,C.W.GOULDING . 880 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32021.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 622 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 128 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 59 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 203 23.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 6 2 2 5 3 4 3 1 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 6 8 4 4 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 PARALLEL BRIDGES PER LADDER . 4 4 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 2 4 0 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 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 1 A M 0 0 219 0, 0.0 2,-1.4 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -35.4 28.4 -75.0 67.5 2 2 A D > + 0 0 100 1,-0.2 4,-1.8 2,-0.1 5,-0.1 -0.705 360.0 171.2 -87.3 88.7 25.6 -74.3 70.0 3 3 A I H > S+ 0 0 27 -2,-1.4 4,-2.6 2,-0.2 -1,-0.2 0.799 71.2 53.6 -76.2 -31.6 23.1 -76.6 68.3 4 4 A R H > S+ 0 0 190 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.878 110.1 49.6 -71.2 -32.7 20.4 -76.4 70.9 5 5 A A H > S+ 0 0 28 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.896 112.8 47.2 -67.2 -40.4 20.5 -72.7 70.7 6 6 A L H X S+ 0 0 44 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.912 110.6 52.4 -66.8 -41.2 20.2 -72.9 66.9 7 7 A Y H X S+ 0 0 30 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.913 109.7 48.5 -60.4 -43.6 17.4 -75.4 67.2 8 8 A D H < S+ 0 0 111 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.865 111.5 49.7 -68.3 -36.4 15.4 -73.1 69.5 9 9 A E H < S+ 0 0 146 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.893 118.0 39.5 -65.9 -39.7 15.9 -70.1 67.2 10 10 A K H < S+ 0 0 47 -4,-2.3 177,-2.2 -5,-0.1 -2,-0.2 0.693 90.8 102.9 -85.0 -22.1 14.8 -72.1 64.1 11 11 A L B < +a 187 0A 62 -4,-2.1 2,-0.2 175,-0.2 177,-0.2 -0.445 47.4 140.8 -68.2 132.9 11.9 -74.0 65.7 12 12 A T - 0 0 42 175,-2.8 177,-0.3 -2,-0.2 -2,-0.1 -0.827 50.6 -72.9-153.4-171.8 8.5 -72.6 64.8 13 13 A T > - 0 0 64 -2,-0.2 4,-3.1 175,-0.1 5,-0.2 -0.670 40.4-116.5 -92.0 154.8 4.9 -73.4 63.9 14 14 A P H > S+ 0 0 40 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.917 117.0 53.8 -52.8 -44.0 3.9 -74.9 60.5 15 15 A E H 4 S+ 0 0 124 1,-0.2 4,-0.4 2,-0.2 3,-0.1 0.933 113.4 40.9 -57.3 -47.5 1.9 -71.7 59.9 16 16 A E H >4 S+ 0 0 120 1,-0.2 3,-1.0 2,-0.2 4,-0.4 0.898 110.4 59.5 -68.9 -38.3 4.8 -69.4 60.6 17 17 A A H 3< S+ 0 0 8 -4,-3.1 3,-0.4 1,-0.2 -1,-0.2 0.876 112.7 36.2 -56.5 -42.2 7.3 -71.7 58.7 18 18 A V T >< S+ 0 0 1 -4,-1.9 3,-1.0 1,-0.2 -1,-0.2 0.424 93.7 93.4 -93.5 3.9 5.4 -71.4 55.4 19 19 A S T < S+ 0 0 64 -3,-1.0 -1,-0.2 -4,-0.4 -2,-0.1 0.720 82.7 49.4 -73.7 -21.5 4.4 -67.8 55.8 20 20 A S T 3 S+ 0 0 102 -3,-0.4 -1,-0.2 -4,-0.4 2,-0.2 0.426 74.5 122.5-102.7 3.2 7.3 -66.3 54.0 21 21 A I < - 0 0 5 -3,-1.0 2,-0.1 1,-0.1 6,-0.0 -0.480 64.4-123.7 -62.0 126.1 7.2 -68.4 50.8 22 22 A A > - 0 0 60 -2,-0.2 3,-0.8 1,-0.1 2,-0.1 -0.417 14.4-116.0 -74.5 147.6 6.8 -65.9 47.9 23 23 A S T 3 S+ 0 0 67 1,-0.2 31,-0.2 -2,-0.1 32,-0.1 -0.405 103.6 32.8 -67.1 160.2 4.0 -66.0 45.4 24 24 A G T 3 S+ 0 0 43 29,-1.8 -1,-0.2 1,-0.2 31,-0.2 0.764 99.7 121.7 61.8 23.3 5.3 -66.8 41.9 25 25 A S < - 0 0 9 -3,-0.8 31,-2.1 28,-0.3 2,-0.5 -0.552 64.5-108.7-111.2 178.5 8.1 -68.9 43.3 26 26 A H E -b 56 0A 42 -2,-0.2 101,-2.2 29,-0.2 102,-1.8 -0.942 32.0-177.5-113.9 123.6 9.2 -72.6 43.0 27 27 A L E +bc 57 128A 0 29,-2.9 31,-2.6 -2,-0.5 2,-0.3 -0.913 2.4 179.4-116.8 146.4 8.7 -75.1 45.7 28 28 A S E -bc 58 129A 0 100,-2.2 102,-1.7 -2,-0.4 2,-0.3 -0.905 4.3-169.5-135.5 168.7 9.7 -78.8 45.9 29 29 A M E - c 0 130A 0 29,-0.6 31,-0.3 -2,-0.3 102,-0.2 -0.931 31.3 -78.1-150.0 169.7 9.4 -81.5 48.5 30 30 A G - 0 0 0 100,-1.4 2,-0.3 4,-0.4 30,-0.1 -0.094 54.6 -92.1 -66.7 171.3 10.5 -85.0 49.3 31 31 A M S > S- 0 0 3 3,-0.1 3,-2.4 28,-0.1 30,-0.2 -0.695 71.4 -43.4 -92.7 136.7 9.1 -88.1 47.7 32 32 A F G > S+ 0 0 19 29,-2.1 3,-2.1 28,-0.6 31,-0.2 -0.253 136.3 17.0 57.2-118.2 6.2 -90.2 49.1 33 33 A A G 3 S+ 0 0 3 248,-0.3 -1,-0.3 1,-0.3 162,-0.2 0.721 120.3 70.6 -59.8 -23.9 6.6 -90.7 52.9 34 34 A A G < S+ 0 0 0 -3,-2.4 98,-2.1 2,-0.1 -4,-0.4 0.728 70.7 106.6 -64.8 -26.8 9.0 -87.8 52.7 35 35 A E S < S- 0 0 0 -3,-2.1 96,-0.1 96,-0.2 -4,-0.1 -0.353 76.8-125.9 -58.0 134.3 6.2 -85.3 52.0 36 36 A P > - 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.2 -0.748 19.8-163.9 -93.3 107.7 5.8 -83.3 55.2 37 37 A P H > S+ 0 0 35 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.829 85.6 46.0 -62.8 -38.3 2.1 -83.3 56.4 38 38 A A H > S+ 0 0 17 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.910 116.4 45.0 -72.6 -40.3 2.1 -80.4 58.8 39 39 A L H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.905 115.0 48.6 -66.6 -42.0 4.0 -78.1 56.5 40 40 A L H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.870 110.4 50.7 -69.9 -35.7 1.8 -79.1 53.5 41 41 A K H X S+ 0 0 124 -4,-2.1 4,-2.6 -5,-0.2 -1,-0.2 0.939 111.8 48.4 -63.0 -44.6 -1.4 -78.6 55.6 42 42 A A H X S+ 0 0 9 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.881 111.9 48.8 -64.8 -38.2 -0.2 -75.1 56.6 43 43 A L H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.932 111.2 49.7 -66.1 -44.6 0.7 -74.2 53.0 44 44 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 -2,-0.2 0.914 109.1 52.6 -60.1 -44.0 -2.7 -75.4 51.7 45 45 A D H X S+ 0 0 57 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.883 105.0 56.2 -57.7 -37.5 -4.4 -73.4 54.4 46 46 A R H <>S+ 0 0 21 -4,-1.7 5,-2.7 1,-0.2 6,-0.4 0.902 109.5 45.1 -62.8 -40.7 -2.4 -70.4 53.2 47 47 A A H ><5S+ 0 0 2 -4,-1.8 3,-1.8 3,-0.2 -2,-0.2 0.905 109.2 56.5 -66.7 -43.0 -3.8 -70.9 49.7 48 48 A T H 3<5S+ 0 0 85 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.892 106.8 49.4 -56.3 -39.8 -7.3 -71.4 51.2 49 49 A R T 3<5S- 0 0 134 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.454 116.6-117.0 -78.4 -3.1 -7.1 -68.0 52.9 50 50 A G T < 5S+ 0 0 36 -3,-1.8 -3,-0.2 -5,-0.1 -2,-0.1 0.760 77.7 128.0 73.9 27.8 -6.0 -66.4 49.6 51 51 A D < + 0 0 86 -5,-2.7 2,-0.3 -6,-0.2 -4,-0.2 0.316 66.5 34.8-102.8 4.5 -2.6 -65.5 51.1 52 52 A I + 0 0 2 -6,-0.4 2,-0.3 -5,-0.2 -2,-0.1 -0.983 63.7 171.7-153.2 152.9 -0.4 -67.0 48.3 53 53 A G + 0 0 13 -2,-0.3 -29,-1.8 1,-0.1 -28,-0.3 -0.959 53.8 33.3-154.3 171.4 -0.6 -67.5 44.6 54 54 A D S S+ 0 0 87 23,-0.4 2,-0.7 -2,-0.3 25,-0.2 0.834 70.7 160.5 45.9 42.2 1.2 -68.6 41.5 55 55 A L E - d 0 79A 0 23,-2.4 25,-3.2 -31,-0.2 2,-0.5 -0.834 27.0-155.8 -96.1 115.1 3.1 -71.2 43.5 56 56 A R E -bd 26 80A 52 -31,-2.1 -29,-2.9 -2,-0.7 2,-0.6 -0.766 3.6-159.8 -89.4 131.8 4.6 -73.9 41.3 57 57 A V E -bd 27 81A 0 23,-2.7 25,-2.9 -2,-0.5 2,-0.5 -0.958 3.3-166.1-115.5 116.5 5.3 -77.2 43.1 58 58 A Y E +bd 28 82A 4 -31,-2.6 -29,-0.6 -2,-0.6 2,-0.3 -0.878 29.7 137.7-101.2 125.4 7.8 -79.5 41.3 59 59 A Y E - d 0 83A 0 23,-1.0 25,-2.7 -2,-0.5 26,-0.5 -0.989 39.2-139.1-164.8 165.0 7.8 -83.0 42.7 60 60 A F S S+ 0 0 1 -31,-0.3 -28,-0.6 -2,-0.3 -31,-0.0 -0.902 73.7 22.6-131.1 156.6 7.9 -86.8 42.2 61 61 A E S S- 0 0 43 -2,-0.3 -29,-2.1 -30,-0.2 -1,-0.2 0.944 76.1-145.9 52.7 63.9 6.1 -89.8 43.8 62 62 A T - 0 0 9 23,-0.2 2,-0.3 -31,-0.1 26,-0.1 -0.220 14.9-165.5 -61.5 146.1 2.9 -88.2 45.2 63 63 A A >> - 0 0 4 -31,-0.2 4,-2.0 24,-0.1 3,-1.1 -0.870 38.7 -98.4-128.3 165.4 1.3 -89.5 48.4 64 64 A K H 3> S+ 0 0 126 -2,-0.3 4,-2.9 1,-0.3 5,-0.2 0.794 120.0 65.3 -56.4 -30.6 -2.1 -89.0 50.1 65 65 A I H 3> S+ 0 0 32 1,-0.2 4,-1.1 2,-0.2 -1,-0.3 0.944 108.2 39.0 -59.0 -46.0 -0.5 -86.4 52.3 66 66 A A H <4>S+ 0 0 0 -3,-1.1 5,-2.4 2,-0.2 6,-0.3 0.904 116.5 50.1 -68.1 -42.8 0.1 -84.2 49.2 67 67 A G H <5S+ 0 0 16 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.883 109.9 51.2 -63.3 -41.4 -3.2 -85.1 47.5 68 68 A D H <5S+ 0 0 77 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.777 125.2 18.1 -65.8 -33.0 -5.2 -84.3 50.6 69 69 A T T ><5S+ 0 0 19 -4,-1.1 3,-1.3 -5,-0.2 -3,-0.1 0.749 130.2 14.7-105.7 -90.3 -3.7 -80.9 51.2 70 70 A I T 3 5S+ 0 0 1 1,-0.3 -3,-0.2 -5,-0.2 9,-0.2 0.808 124.6 53.2 -62.4 -35.2 -1.8 -78.7 48.6 71 71 A L T 3 S+ 0 0 21 1,-0.3 3,-2.0 2,-0.2 4,-0.2 0.838 107.9 62.3 -48.3 -40.2 -8.5 -79.5 43.2 74 74 A E G 3 S+ 0 0 106 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.680 103.4 49.5 -66.2 -17.0 -10.0 -76.4 44.8 75 75 A L G X> S+ 0 0 11 -3,-2.4 4,-2.8 1,-0.2 3,-2.4 0.383 77.4 105.9-100.6 1.9 -6.6 -74.9 45.3 76 76 A N T <4 S+ 0 0 13 -3,-2.0 -1,-0.2 -4,-0.3 -2,-0.1 0.701 72.6 61.5 -54.6 -23.7 -5.4 -75.6 41.7 77 77 A N T 34 S+ 0 0 102 -3,-0.3 -23,-0.4 -4,-0.2 -1,-0.3 0.540 118.5 26.0 -82.1 -6.7 -5.7 -71.8 40.9 78 78 A R T <4 S+ 0 0 82 -3,-2.4 -23,-2.4 1,-0.3 2,-0.6 0.655 122.6 46.1-124.1 -38.8 -3.1 -70.9 43.5 79 79 A I E < S-d 55 0A 1 -4,-2.8 -1,-0.3 -25,-0.2 -23,-0.2 -0.955 77.3-155.5-111.9 112.2 -0.9 -73.9 44.0 80 80 A K E -d 56 0A 61 -25,-3.2 -23,-2.7 -2,-0.6 2,-0.7 -0.778 10.2-135.6 -97.1 118.4 0.1 -75.3 40.6 81 81 A P E -d 57 0A 3 0, 0.0 26,-2.8 0, 0.0 2,-0.7 -0.610 20.9-179.5 -73.9 113.8 1.1 -78.9 40.3 82 82 A Y E -d 58 0A 19 -25,-2.9 -23,-1.0 -2,-0.7 2,-0.2 -0.713 24.0-169.7-105.7 71.5 4.2 -79.2 38.1 83 83 A S E -d 59 0A 0 -2,-0.7 26,-2.1 -25,-0.2 -23,-0.2 -0.433 25.1-169.9 -73.8 136.1 4.2 -82.9 38.5 84 84 A M S S+ 0 0 0 -25,-2.7 2,-0.3 1,-0.2 27,-0.2 0.535 82.0 37.3-104.6 -10.4 7.2 -84.8 37.3 85 85 A F S S- 0 0 18 -26,-0.5 2,-0.7 25,-0.1 -1,-0.2 -0.981 79.5-140.1-127.4 141.9 5.5 -88.2 37.7 86 86 A V + 0 0 13 -2,-0.3 2,-0.1 256,-0.2 256,-0.1 -0.897 36.1 165.6-103.0 107.0 1.8 -88.7 36.9 87 87 A T > - 0 0 24 -2,-0.7 4,-2.8 249,-0.0 3,-0.3 -0.412 56.0 -74.5-107.9-173.2 0.3 -91.0 39.6 88 88 A A H > S+ 0 0 60 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.882 130.1 55.2 -50.2 -42.7 -3.2 -91.9 40.8 89 89 A V H > S+ 0 0 37 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.925 112.2 40.9 -59.2 -46.9 -3.5 -88.5 42.5 90 90 A E H > S+ 0 0 0 -3,-0.3 4,-3.1 2,-0.2 5,-0.2 0.850 109.8 58.7 -72.0 -36.8 -2.7 -86.6 39.3 91 91 A R H X S+ 0 0 41 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.940 107.1 48.7 -55.2 -46.0 -4.8 -88.9 37.1 92 92 A A H X S+ 0 0 63 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.916 113.7 46.1 -60.0 -44.7 -7.8 -88.0 39.3 93 93 A L H X S+ 0 0 13 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.922 112.2 50.7 -62.6 -45.2 -7.1 -84.3 39.0 94 94 A I H X S+ 0 0 32 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.928 112.7 45.3 -62.5 -45.1 -6.5 -84.5 35.2 95 95 A R H X S+ 0 0 128 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.909 112.7 50.4 -66.2 -41.9 -9.8 -86.3 34.6 96 96 A R H X S+ 0 0 132 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.899 109.5 53.0 -62.5 -40.2 -11.7 -84.0 36.8 97 97 A G H < S+ 0 0 0 -4,-2.5 6,-2.4 2,-0.2 -1,-0.2 0.892 106.9 49.9 -62.9 -41.8 -10.3 -81.0 35.0 98 98 A I H X S+ 0 0 63 -4,-2.0 4,-2.3 4,-0.3 -1,-0.2 0.904 111.2 50.4 -63.4 -40.4 -11.3 -82.3 31.6 99 99 A E H < S+ 0 0 166 -4,-2.0 2,-1.8 1,-0.2 -1,-0.2 0.875 100.2 68.5 -63.2 -39.0 -14.8 -82.8 32.9 100 100 A D T >< S- 0 0 84 -4,-2.1 3,-0.7 1,-0.2 -1,-0.2 -0.517 141.0 -54.8 -84.3 72.0 -14.8 -79.3 34.3 101 101 A G T 34 S- 0 0 76 -2,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.763 94.0 -70.0 64.1 29.3 -14.8 -77.4 31.0 102 102 A G T 3< S+ 0 0 31 -4,-2.3 -4,-0.3 -5,-0.2 -1,-0.2 0.821 80.7 175.5 59.4 35.4 -11.7 -79.2 29.6 103 103 A R < - 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