==== 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 3QLK . COMPND 2 MOLECULE: COENZYME A TRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PESTIS; . AUTHOR R.TORRES,C.W.GOULDING . 861 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32965.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 606 70.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 129 15.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 4.4 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 . 52 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 115 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 201 23.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 6 2 2 4 4 5 2 2 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 9 7 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 1 1 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 0 230 0, 0.0 2,-1.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -36.0 -64.7 10.7 7.1 2 2 A D > + 0 0 96 1,-0.2 4,-1.8 2,-0.1 5,-0.2 -0.744 360.0 177.4 -87.5 91.0 -61.2 9.3 7.7 3 3 A I H > S+ 0 0 33 -2,-1.1 4,-2.2 1,-0.2 -1,-0.2 0.874 76.2 52.7 -74.3 -31.6 -61.7 5.9 6.2 4 4 A R H > S+ 0 0 190 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.854 109.9 51.6 -70.7 -31.9 -58.1 4.7 6.6 5 5 A A H > S+ 0 0 44 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.878 110.5 46.9 -67.4 -40.6 -58.4 5.6 10.3 6 6 A L H X S+ 0 0 51 -4,-1.8 4,-2.2 2,-0.2 5,-0.2 0.892 111.1 52.5 -67.2 -41.0 -61.7 3.7 10.8 7 7 A Y H X S+ 0 0 26 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.926 110.4 46.7 -60.7 -44.7 -60.3 0.6 9.0 8 8 A D H < S+ 0 0 114 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.876 112.0 51.3 -68.6 -35.9 -57.2 0.5 11.2 9 9 A E H < S+ 0 0 144 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.890 117.7 37.8 -65.3 -40.1 -59.3 0.9 14.3 10 10 A K H < S+ 0 0 39 -4,-2.2 177,-1.4 -5,-0.1 -2,-0.2 0.750 91.8 105.5 -85.8 -22.4 -61.7 -1.9 13.4 11 11 A L B < +a 187 0A 58 -4,-2.3 2,-0.2 -5,-0.2 177,-0.2 -0.308 45.7 140.7 -67.5 133.8 -59.1 -4.3 11.8 12 12 A T - 0 0 38 175,-2.5 177,-0.4 -2,-0.0 -2,-0.1 -0.838 48.8 -70.9-152.9-172.4 -58.3 -7.3 14.0 13 13 A T > - 0 0 76 -2,-0.2 4,-2.7 175,-0.1 5,-0.2 -0.682 41.1-115.0 -92.3 154.6 -57.5 -11.0 14.2 14 14 A P H > S+ 0 0 44 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.889 115.8 53.3 -52.6 -44.5 -60.1 -13.8 13.6 15 15 A E H 4 S+ 0 0 126 1,-0.2 4,-0.4 2,-0.2 24,-0.0 0.903 112.7 41.9 -57.7 -47.6 -59.7 -14.9 17.2 16 16 A E H >4 S+ 0 0 97 1,-0.2 3,-0.7 2,-0.2 4,-0.4 0.855 109.7 59.5 -69.2 -38.8 -60.4 -11.5 18.6 17 17 A A H >< S+ 0 0 9 -4,-2.7 3,-0.6 1,-0.2 -2,-0.2 0.914 112.4 36.6 -57.2 -42.8 -63.2 -10.7 16.2 18 18 A V G >< S+ 0 0 1 -4,-1.8 3,-0.9 1,-0.2 -1,-0.2 0.472 95.0 91.8 -92.9 2.7 -65.4 -13.7 17.2 19 19 A S G < S+ 0 0 48 -3,-0.7 -1,-0.2 -4,-0.4 -2,-0.1 0.681 83.1 49.6 -74.0 -21.6 -64.4 -13.4 20.9 20 20 A S G < S+ 0 0 97 -3,-0.6 -1,-0.2 -4,-0.4 -2,-0.1 0.514 74.7 123.0-103.2 2.5 -67.3 -11.2 21.9 21 21 A I < - 0 0 8 -3,-0.9 2,-0.1 -4,-0.1 6,-0.0 -0.346 66.4-118.8 -61.2 126.8 -70.1 -13.2 20.4 22 22 A A > - 0 0 59 -2,-0.1 3,-0.8 4,-0.1 -1,-0.1 -0.409 18.7-117.4 -73.3 147.2 -72.5 -13.9 23.2 23 23 A S T 3 S+ 0 0 69 1,-0.2 31,-0.2 28,-0.1 32,-0.1 -0.402 101.0 30.7 -67.0 158.8 -73.3 -17.5 24.2 24 24 A G T 3 S+ 0 0 41 29,-2.4 -1,-0.2 1,-0.2 31,-0.2 0.672 100.1 119.8 60.9 23.1 -77.0 -18.4 23.7 25 25 A S < - 0 0 14 -3,-0.8 31,-2.7 28,-0.3 2,-0.5 -0.391 65.8-101.4-110.9-178.9 -77.4 -15.9 20.7 26 26 A H E +b 56 0A 41 29,-0.2 101,-2.0 -2,-0.1 102,-1.6 -0.943 35.3 179.1-112.2 123.0 -78.3 -16.0 17.0 27 27 A L E -bc 57 128A 0 29,-2.7 31,-2.1 -2,-0.5 2,-0.3 -0.961 2.0-178.4-117.9 145.6 -75.6 -15.8 14.4 28 28 A S E -bc 58 129A 0 100,-2.7 102,-2.0 -2,-0.4 2,-0.3 -0.913 3.3-169.1-136.2 168.6 -76.0 -15.9 10.6 29 29 A M E - c 0 130A 0 29,-0.6 31,-0.3 -2,-0.3 102,-0.2 -0.954 31.2 -78.8-149.9 169.3 -73.6 -15.8 7.7 30 30 A G - 0 0 0 100,-1.4 2,-0.3 4,-0.5 30,-0.1 -0.057 55.2 -92.5 -66.2 171.1 -73.4 -15.5 3.9 31 31 A M S > S- 0 0 7 3,-0.1 3,-2.6 28,-0.1 30,-0.2 -0.622 71.1 -44.3 -92.5 136.6 -74.2 -18.3 1.5 32 32 A F G > S+ 0 0 19 29,-2.2 3,-2.3 28,-0.6 31,-0.3 -0.145 136.1 17.9 55.8-118.2 -71.8 -20.7 0.1 33 33 A A G 3 S+ 0 0 4 248,-0.4 -1,-0.3 1,-0.3 162,-0.2 0.712 120.3 67.7 -59.9 -24.0 -68.6 -18.8 -1.0 34 34 A A G < S+ 0 0 0 -3,-2.6 98,-2.7 112,-0.1 -4,-0.5 0.592 73.6 108.4 -65.6 -25.5 -69.7 -15.9 1.1 35 35 A E S < S- 0 0 0 -3,-2.3 96,-0.1 96,-0.2 -4,-0.1 -0.485 76.7-125.7 -57.9 133.2 -69.1 -18.0 4.3 36 36 A P > - 0 0 0 0, 0.0 4,-2.7 0, 0.0 5,-0.2 -0.713 21.3-165.7 -93.4 107.4 -66.0 -16.5 6.0 37 37 A P H > S+ 0 0 35 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.832 84.4 45.8 -62.8 -38.4 -63.5 -19.3 6.5 38 38 A A H > S+ 0 0 18 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.880 115.7 45.2 -73.0 -40.2 -61.1 -17.5 8.9 39 39 A L H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.906 115.0 49.1 -66.9 -41.5 -63.9 -16.2 11.1 40 40 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.890 109.0 51.5 -69.7 -35.9 -65.7 -19.5 11.1 41 41 A K H X S+ 0 0 118 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.942 111.7 48.1 -62.8 -44.1 -62.5 -21.5 12.0 42 42 A A H X S+ 0 0 10 -4,-1.9 4,-1.5 1,-0.2 -2,-0.2 0.895 112.3 48.4 -64.4 -38.5 -61.9 -19.1 14.9 43 43 A L H X S+ 0 0 0 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.900 109.8 51.8 -66.5 -43.6 -65.5 -19.5 16.1 44 44 A A H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 3,-0.4 0.957 107.7 53.4 -59.3 -44.3 -65.3 -23.2 15.9 45 45 A D H X S+ 0 0 54 -4,-2.6 4,-2.0 1,-0.3 -1,-0.2 0.853 101.9 59.3 -57.6 -36.3 -62.2 -23.0 18.0 46 46 A R H <>S+ 0 0 18 -4,-1.5 5,-2.5 1,-0.2 6,-0.7 0.945 109.3 42.9 -62.1 -40.7 -64.1 -21.0 20.6 47 47 A A H ><5S+ 0 0 2 -4,-1.7 3,-2.2 -3,-0.4 -2,-0.2 0.919 108.9 57.8 -66.7 -42.1 -66.5 -24.0 20.9 48 48 A T H 3<5S+ 0 0 90 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.869 107.0 48.9 -55.3 -40.1 -63.7 -26.6 20.9 49 49 A R T 3<5S- 0 0 135 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.401 116.3-118.2 -78.9 -2.9 -62.2 -24.8 23.9 50 50 A G T < 5S+ 0 0 36 -3,-2.2 -3,-0.2 -5,-0.1 -2,-0.1 0.754 80.2 123.5 73.3 27.8 -65.6 -24.8 25.6 51 51 A D < + 0 0 97 -5,-2.5 2,-0.3 -6,-0.2 -4,-0.2 0.606 68.0 39.8-102.1 -14.2 -65.7 -21.0 25.7 52 52 A I + 0 0 2 -6,-0.7 2,-0.3 -9,-0.1 -2,-0.1 -0.972 66.6 166.4-131.4 152.0 -69.0 -20.6 23.8 53 53 A G + 0 0 10 -2,-0.3 -29,-2.4 1,-0.1 -28,-0.3 -0.984 51.9 31.6-155.0 170.6 -72.2 -22.5 23.9 54 54 A D S S+ 0 0 93 23,-0.4 2,-0.6 -2,-0.3 25,-0.2 0.890 71.5 158.1 45.9 41.5 -75.9 -22.5 23.0 55 55 A L E - d 0 79A 0 23,-2.7 25,-2.5 -31,-0.2 2,-0.5 -0.878 29.0-153.8 -97.2 115.0 -75.1 -20.5 19.8 56 56 A R E -bd 26 80A 53 -31,-2.7 -29,-2.7 -2,-0.6 2,-0.6 -0.793 5.4-161.9 -89.8 131.5 -77.7 -20.9 17.1 57 57 A V E -bd 27 81A 0 23,-2.4 25,-2.6 -2,-0.5 2,-0.4 -0.938 3.0-166.2-115.2 115.7 -76.5 -20.5 13.5 58 58 A Y E +bd 28 82A 5 -31,-2.1 -29,-0.6 -2,-0.6 2,-0.3 -0.837 28.5 135.1-101.4 126.6 -79.3 -19.8 10.9 59 59 A Y E - d 0 83A 0 23,-0.9 25,-2.5 -2,-0.4 26,-0.6 -0.976 40.5-133.7-165.5 166.9 -78.2 -20.1 7.2 60 60 A F S S+ 0 0 11 -31,-0.3 -28,-0.6 -2,-0.3 -31,-0.1 -0.903 78.1 15.3-130.1 157.1 -78.8 -21.4 3.6 61 61 A E S S- 0 0 47 -2,-0.3 -29,-2.2 -30,-0.2 -1,-0.2 0.871 75.7-158.4 45.5 63.8 -76.6 -23.1 1.1 62 62 A T - 0 0 6 23,-0.2 2,-0.2 -31,-0.2 27,-0.2 -0.336 5.8-157.4 -70.4 151.6 -73.7 -24.3 3.4 63 63 A A > - 0 0 4 -31,-0.3 4,-2.1 25,-0.1 3,-0.5 -0.647 39.6 -86.8-122.9 176.8 -70.3 -25.0 1.9 64 64 A K H > S+ 0 0 143 1,-0.2 4,-2.6 -2,-0.2 5,-0.2 0.847 122.9 66.0 -55.4 -30.1 -67.3 -27.1 2.8 65 65 A I H > S+ 0 0 27 1,-0.2 4,-0.9 2,-0.2 5,-0.2 0.936 107.3 35.7 -59.0 -48.1 -66.1 -24.0 4.8 66 66 A A H 4>S+ 0 0 0 -3,-0.5 5,-2.7 1,-0.2 6,-0.3 0.899 118.8 51.8 -69.7 -42.3 -69.0 -24.1 7.3 67 67 A G H <5S+ 0 0 13 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.824 109.5 48.5 -63.1 -42.0 -69.1 -27.9 7.4 68 68 A D H <5S+ 0 0 84 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.703 126.4 23.8 -67.4 -31.5 -65.4 -28.3 8.1 69 69 A T T ><5S+ 0 0 18 -4,-0.9 3,-1.3 -5,-0.2 6,-0.2 0.689 132.1 7.8-105.4 -92.2 -65.4 -25.7 10.9 70 70 A I T 3 5S+ 0 0 1 1,-0.3 9,-0.2 -5,-0.2 -3,-0.2 0.798 128.0 53.2 -63.8 -34.5 -68.5 -24.6 13.0 71 71 A L T 3 S+ 0 0 38 1,-0.3 3,-1.7 2,-0.2 4,-0.2 0.807 109.3 62.3 -46.8 -39.5 -70.3 -33.0 14.2 74 74 A E G 3 S+ 0 0 123 1,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.701 102.5 49.2 -66.2 -18.1 -68.3 -32.6 17.5 75 75 A L G X> S+ 0 0 6 -3,-2.1 4,-3.3 1,-0.2 3,-2.3 0.386 77.9 105.7-100.6 1.9 -69.4 -29.0 18.1 76 76 A N T <4 S+ 0 0 10 -3,-1.7 -1,-0.2 -4,-0.4 -2,-0.1 0.679 74.9 56.7 -55.2 -25.0 -73.1 -29.8 17.5 77 77 A N T 34 S+ 0 0 90 -3,-0.4 -23,-0.4 -4,-0.2 -1,-0.3 0.609 120.1 29.1 -83.9 -7.4 -73.9 -29.5 21.3 78 78 A R T <4 S+ 0 0 90 -3,-2.3 -23,-2.7 1,-0.3 2,-0.7 0.724 123.4 43.0-123.1 -38.7 -72.5 -26.0 21.5 79 79 A I E < S-d 55 0A 1 -4,-3.3 -1,-0.3 -25,-0.2 -23,-0.2 -0.925 81.6-154.4-111.0 111.1 -73.0 -24.5 18.0 80 80 A K E -d 56 0A 58 -25,-2.5 -23,-2.4 -2,-0.7 2,-0.6 -0.710 9.0-136.7 -95.8 117.6 -76.5 -25.6 17.0 81 81 A P E -d 57 0A 0 0, 0.0 26,-2.8 0, 0.0 2,-0.6 -0.592 20.0-176.4 -73.9 114.5 -77.0 -25.7 13.3 82 82 A Y E -d 58 0A 18 -25,-2.6 -23,-0.9 -2,-0.6 26,-0.2 -0.636 16.9-172.6-105.2 71.5 -80.4 -24.2 12.4 83 83 A S E -d 59 0A 0 -2,-0.6 26,-2.4 -25,-0.2 -23,-0.2 -0.405 22.5-169.0 -73.7 137.2 -80.4 -24.9 8.6 84 84 A M S S+ 0 0 1 -25,-2.5 27,-0.4 1,-0.2 2,-0.3 0.569 82.3 34.9-103.9 -12.2 -83.1 -23.4 6.5 85 85 A F S S- 0 0 91 -26,-0.6 2,-0.7 25,-0.1 -1,-0.2 -0.985 82.0-133.8-129.4 144.4 -82.1 -25.5 3.5 86 86 A V + 0 0 45 -2,-0.3 2,-0.1 -3,-0.1 -26,-0.0 -0.881 34.8 163.4-101.5 108.1 -80.7 -29.1 3.8 87 87 A T > - 0 0 18 -2,-0.7 4,-2.3 248,-0.0 3,-0.5 -0.393 57.8 -72.4-107.5-173.1 -77.6 -29.8 1.6 88 88 A A H > S+ 0 0 59 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.869 128.0 57.7 -50.4 -42.5 -74.9 -32.5 1.5 89 89 A V H > S+ 0 0 33 1,-0.2 4,-1.5 -27,-0.2 -1,-0.2 0.904 110.1 41.6 -58.7 -46.6 -73.4 -31.1 4.7 90 90 A E H > S+ 0 0 0 -3,-0.5 4,-3.1 2,-0.2 -1,-0.2 0.879 109.1 58.7 -72.0 -36.6 -76.5 -31.5 6.8 91 91 A R H X S+ 0 0 74 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.944 105.8 50.5 -54.9 -45.6 -77.4 -34.9 5.3 92 92 A A H X S+ 0 0 26 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.900 113.9 44.3 -59.1 -44.6 -74.1 -36.2 6.6 93 93 A L H X S+ 0 0 5 -4,-1.5 4,-2.6 2,-0.2 -1,-0.2 0.909 110.4 55.4 -62.7 -43.3 -74.8 -34.8 10.1 94 94 A I H X S+ 0 0 64 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.918 109.0 47.2 -60.6 -43.8 -78.4 -36.1 9.9 95 95 A R H X S+ 0 0 152 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.929 111.1 51.5 -65.0 -42.2 -77.1 -39.7 9.2 96 96 A R H X S+ 0 0 126 -4,-2.0 4,-0.9 1,-0.2 -1,-0.2 0.873 109.1 50.8 -62.1 -40.2 -74.6 -39.4 12.0 97 97 A G H < S+ 0 0 0 -4,-2.6 6,-2.7 2,-0.2 3,-0.3 0.891 108.5 51.8 -65.5 -37.7 -77.3 -38.3 14.4 98 98 A I H >X S+ 0 0 92 -4,-2.0 4,-2.9 4,-0.3 3,-0.5 0.935 108.6 50.3 -62.5 -47.9 -79.5 -41.3 13.4 99 99 A E H 3< S+ 0 0 142 -4,-2.4 2,-0.4 1,-0.3 -1,-0.2 0.699 100.3 68.1 -63.2 -20.1 -76.7 -43.7 14.0 100 100 A D T 3< S- 0 0 72 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.1 -0.284 139.0 -66.3 -96.1 47.3 -76.2 -42.2 17.4 101 101 A G T <4 S- 0 0 74 -3,-0.5 -2,-0.2 -2,-0.4 -3,-0.1 0.928 89.6 -61.7 71.8 47.5 -79.5 -43.4 18.8 102 102 A G S < S+ 0 0 12 -4,-2.9 -4,-0.3 1,-0.2 2,-0.2 0.857 84.6 176.3 46.5 42.1 -81.7 -41.3 16.6 103 103 A R - 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