==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 15-DEC-08 3FJP . COMPND 2 MOLECULE: BIOTIN [ACETYL-COA-CARBOXYLASE] LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR I.W.MCNAE,C.M.TRON,R.L.BAXTER,M.D.WALKINSHAW,D.J.CAMPOPIANO . 440 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21830.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 329 74.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 25.5 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 . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 40 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 24.8 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+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 2 0 3 0 0 1 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 0 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 0 0 PARALLEL BRIDGES PER LADDER . 0 2 4 6 3 0 0 4 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0 181 0, 0.0 2,-0.2 0, 0.0 147,-0.1 0.000 360.0 360.0 360.0 173.9 38.7 17.7 14.7 2 2 A F + 0 0 33 1,-0.1 25,-0.2 145,-0.1 3,-0.1 -0.543 360.0 179.1 -78.2 153.3 36.4 15.5 16.7 3 3 A K + 0 0 170 23,-2.6 2,-0.3 1,-0.3 24,-0.2 0.444 59.2 42.1-131.3 -4.2 35.2 17.1 20.0 4 4 A N E -a 27 0A 77 22,-1.7 24,-2.8 2,-0.0 2,-0.4 -0.987 55.0-161.5-155.5 127.3 32.9 14.5 21.5 5 5 A L E -a 28 0A 56 -2,-0.3 2,-0.5 22,-0.2 24,-0.2 -0.921 3.7-163.9-109.9 141.8 32.7 10.7 21.9 6 6 A I E -a 29 0A 25 22,-2.8 24,-2.7 -2,-0.4 2,-0.6 -0.930 19.6-162.1-118.5 106.7 29.6 8.7 22.7 7 7 A W E -a 30 0A 36 -2,-0.5 222,-1.8 22,-0.2 2,-0.4 -0.776 6.9-170.7-100.3 119.6 30.8 5.3 23.9 8 8 A L E -aB 31 228A 0 22,-3.4 24,-2.0 -2,-0.6 220,-0.3 -0.814 24.5-155.5-105.6 141.5 28.6 2.3 24.0 9 9 A K E S- 0 0 78 218,-2.2 2,-0.3 -2,-0.4 219,-0.2 0.807 88.3 -9.2 -73.6 -35.3 29.2 -1.1 25.5 10 10 A E E + B 0 227A 16 217,-1.3 217,-2.8 22,-0.1 -1,-0.3 -0.967 67.3 153.9-162.3 152.6 26.7 -2.4 23.0 11 11 A V B -r 34 0B 0 22,-1.0 24,-1.9 -2,-0.3 3,-0.2 -0.949 51.0-101.1-165.6 166.1 24.2 -1.3 20.5 12 12 A D S S- 0 0 24 -2,-0.3 2,-0.3 22,-0.3 -1,-0.1 0.934 96.0 -27.1 -62.9 -47.4 22.6 -2.7 17.3 13 13 A S > - 0 0 21 21,-0.2 4,-2.1 1,-0.1 -1,-0.3 -0.859 44.4-139.4-174.0 129.0 24.7 -0.7 14.9 14 14 A T H > S+ 0 0 3 -2,-0.3 4,-1.5 1,-0.2 30,-0.1 0.844 110.2 50.0 -67.5 -33.5 26.6 2.6 15.1 15 15 A Q H > S+ 0 0 13 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.936 108.4 53.1 -63.3 -50.3 25.5 3.5 11.5 16 16 A E H > S+ 0 0 66 1,-0.2 4,-1.8 2,-0.2 3,-0.3 0.884 109.4 49.8 -51.2 -45.3 21.9 2.6 12.4 17 17 A R H X S+ 0 0 11 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.853 105.7 53.9 -63.4 -41.0 22.1 5.0 15.3 18 18 A L H < S+ 0 0 0 -4,-1.5 -1,-0.2 -3,-0.2 -2,-0.2 0.734 107.5 53.6 -73.7 -19.6 23.5 7.9 13.4 19 19 A K H < S+ 0 0 66 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.953 116.4 36.0 -70.0 -51.6 20.6 7.5 11.0 20 20 A E H < S+ 0 0 84 -4,-1.8 222,-0.3 -5,-0.1 2,-0.3 0.833 111.7 59.5 -76.9 -39.2 17.9 7.7 13.7 21 21 A W S < S- 0 0 3 -4,-2.8 2,-1.2 -5,-0.1 220,-0.1 -0.677 79.3-128.1 -95.5 151.1 19.4 10.2 16.1 22 22 A N + 0 0 140 -2,-0.3 -4,-0.1 218,-0.2 -3,-0.1 -0.527 43.9 164.8-100.8 68.6 20.3 13.7 15.2 23 23 A V - 0 0 12 -2,-1.2 2,-0.3 -5,-0.2 3,-0.1 -0.141 31.5-114.3 -66.7 173.5 23.9 13.8 16.5 24 24 A S > - 0 0 74 1,-0.1 3,-1.8 22,-0.0 22,-0.2 -0.815 28.1 -89.4-117.0 154.3 26.2 16.6 15.4 25 25 A Y T 3 S+ 0 0 132 -2,-0.3 -1,-0.1 1,-0.2 22,-0.1 -0.143 113.6 41.0 -46.8 154.7 29.3 16.8 13.3 26 26 A G T 3 S+ 0 0 15 20,-0.4 -23,-2.6 1,-0.2 -22,-1.7 0.313 91.4 111.5 80.2 -11.6 32.4 16.3 15.5 27 27 A T E < -a 4 0A 13 -3,-1.8 2,-0.5 -25,-0.2 19,-0.5 -0.848 51.2-161.5 -95.1 126.2 30.7 13.5 17.5 28 28 A A E -a 5 0A 0 -24,-2.8 -22,-2.8 -2,-0.5 2,-0.6 -0.913 7.4-150.9-102.0 133.3 32.0 10.0 17.1 29 29 A L E -aC 6 44A 0 15,-2.7 15,-2.0 -2,-0.5 2,-0.3 -0.916 21.4-171.6-104.3 117.4 29.6 7.2 18.2 30 30 A V E -aC 7 43A 0 -24,-2.7 -22,-3.4 -2,-0.6 2,-0.4 -0.819 9.0-169.4-117.6 137.9 31.7 4.3 19.3 31 31 A A E -aC 8 42A 0 11,-3.3 11,-1.9 -2,-0.3 -22,-0.2 -0.993 22.3-152.8-131.9 140.8 30.6 0.8 20.2 32 32 A D S S+ 0 0 18 -24,-2.0 8,-0.5 -2,-0.4 7,-0.3 0.757 90.5 0.7 -72.8 -27.1 32.5 -2.1 21.9 33 33 A R - 0 0 85 -25,-0.2 -22,-1.0 5,-0.1 2,-0.3 -0.970 68.5-141.3-161.5 143.0 30.3 -4.6 20.1 34 34 A Q B -r 11 0B 58 -2,-0.3 2,-0.9 -24,-0.2 -22,-0.3 -0.871 12.9-138.6-110.1 149.4 27.4 -4.4 17.6 35 35 A T 0 0 48 -24,-1.9 190,-0.0 -2,-0.3 -25,-0.0 -0.709 360.0 360.0-106.1 78.3 24.3 -6.6 17.7 36 36 A K 0 0 222 -2,-0.9 -1,-0.3 -25,-0.0 0, 0.0 0.955 360.0 360.0 70.3 360.0 24.0 -7.2 13.9 37 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 38 49 A E 0 0 135 0, 0.0 78,-0.2 0, 0.0 -5,-0.1 0.000 360.0 360.0 360.0 138.0 34.3 -8.6 21.6 39 50 A G + 0 0 14 1,-0.4 75,-2.8 -7,-0.3 74,-0.6 0.341 360.0 116.1 92.5 -4.4 37.7 -6.9 21.3 40 51 A G E - D 0 112A 0 -8,-0.5 2,-0.4 73,-0.2 -1,-0.4 -0.431 59.1-136.1 -90.0 170.5 36.6 -5.1 18.1 41 52 A L E + D 0 111A 0 70,-2.1 70,-2.4 -2,-0.1 2,-0.4 -0.971 24.1 175.5-133.4 118.9 36.3 -1.4 17.7 42 53 A Y E +CD 31 110A 48 -11,-1.9 -11,-3.3 -2,-0.4 2,-0.3 -0.964 5.5 156.5-127.5 135.7 33.3 0.2 15.9 43 54 A F E -CD 30 109A 1 66,-2.3 66,-2.8 -2,-0.4 2,-0.3 -0.998 17.8-162.2-154.5 158.4 32.4 3.8 15.3 44 55 A S E +CD 29 108A 0 -15,-2.0 -15,-2.7 -2,-0.3 2,-0.3 -0.964 11.0 177.3-136.3 148.5 30.4 6.1 13.0 45 56 A F E - D 0 107A 0 62,-2.1 62,-3.1 -2,-0.3 2,-0.4 -0.953 26.6-107.7-146.6 171.0 30.4 9.8 12.4 46 57 A L E - D 0 106A 11 -19,-0.5 -20,-0.4 -2,-0.3 2,-0.3 -0.791 27.6-174.9-103.7 136.3 28.7 12.4 10.2 47 58 A L E - D 0 105A 21 58,-3.1 58,-1.1 -2,-0.4 3,-0.0 -0.802 39.0 -93.1-118.5 169.2 30.1 14.3 7.3 48 59 A N >> - 0 0 61 -2,-0.3 3,-1.1 1,-0.1 4,-0.6 -0.744 30.2-150.8 -78.5 112.3 28.9 17.0 5.1 49 60 A P T 34 S+ 0 0 22 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.754 96.2 54.4 -58.7 -24.5 27.3 15.3 2.1 50 61 A K T >4 S+ 0 0 141 1,-0.2 3,-0.5 2,-0.1 -2,-0.0 0.806 100.7 58.6 -76.9 -31.1 28.2 18.3 -0.1 51 62 A E T <4 S+ 0 0 94 -3,-1.1 -1,-0.2 1,-0.3 3,-0.1 0.630 113.7 38.0 -72.0 -13.9 31.9 18.2 0.9 52 63 A F T 3< + 0 0 9 -4,-0.6 -1,-0.3 -3,-0.4 -2,-0.1 -0.500 62.1 146.1-143.0 64.2 32.3 14.7 -0.4 53 64 A E < + 0 0 151 -3,-0.5 2,-0.6 -2,-0.1 -1,-0.1 0.892 63.5 71.9 -74.7 -43.2 30.2 14.2 -3.6 54 65 A N > - 0 0 50 1,-0.1 4,-0.9 -3,-0.1 145,-0.0 -0.660 68.2-172.0 -67.5 113.1 32.8 11.8 -5.2 55 66 A L T 4 S+ 0 0 35 -2,-0.6 -1,-0.1 2,-0.2 43,-0.1 0.069 74.2 61.2-108.9 29.0 32.2 8.8 -3.1 56 67 A L T > S+ 0 0 33 142,-0.3 4,-1.4 2,-0.1 -1,-0.2 0.644 104.6 49.9-106.3 -36.3 35.0 6.6 -4.3 57 68 A Q H > S+ 0 0 27 141,-0.3 4,-2.3 1,-0.2 5,-0.2 0.907 105.6 56.9 -67.6 -42.0 37.6 9.1 -3.1 58 69 A L H X S+ 0 0 0 -4,-0.9 4,-2.4 1,-0.2 3,-0.2 0.950 106.2 45.2 -56.9 -58.6 36.2 9.5 0.3 59 70 A P H > S+ 0 0 3 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.860 112.8 54.9 -56.3 -32.5 36.3 5.8 1.4 60 71 A L H X S+ 0 0 4 -4,-1.4 4,-2.8 2,-0.2 -2,-0.2 0.889 108.9 45.2 -70.1 -38.1 39.9 5.6 -0.0 61 72 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 -3,-0.2 -1,-0.2 0.849 113.0 52.3 -71.6 -31.5 41.1 8.6 2.0 62 73 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.937 110.4 47.3 -66.7 -44.0 39.4 7.1 5.1 63 74 A G H X S+ 0 0 3 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.936 109.3 53.5 -62.9 -49.2 41.1 3.8 4.5 64 75 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.958 109.1 50.5 -45.5 -56.5 44.5 5.6 4.0 65 76 A S H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.879 109.1 49.8 -49.7 -44.0 43.9 7.3 7.4 66 77 A V H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.944 112.1 48.7 -65.5 -40.0 43.1 4.0 9.2 67 78 A S H X S+ 0 0 0 -4,-2.6 4,-1.5 1,-0.2 -2,-0.2 0.901 110.2 49.9 -70.5 -41.3 46.2 2.4 7.7 68 79 A E H X S+ 0 0 21 -4,-2.8 4,-2.3 -5,-0.2 -1,-0.2 0.945 113.2 48.5 -54.8 -47.7 48.5 5.3 8.7 69 80 A A H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.911 109.5 49.1 -62.3 -45.8 47.0 5.2 12.3 70 81 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 6,-0.5 0.795 113.2 48.8 -68.9 -29.0 47.4 1.4 12.8 71 82 A E H X S+ 0 0 71 -4,-1.5 4,-2.5 -5,-0.2 -1,-0.2 0.877 107.2 53.6 -77.5 -41.0 51.0 1.6 11.6 72 83 A E H < S+ 0 0 91 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.925 117.9 39.6 -54.8 -41.0 51.8 4.5 13.9 73 84 A I H < S+ 0 0 34 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.858 132.7 19.4 -79.2 -37.1 50.5 2.4 16.7 74 85 A T H < S- 0 0 8 -4,-2.0 -3,-0.2 2,-0.2 -2,-0.2 0.611 89.5-127.8-112.1 -20.2 51.8 -1.0 15.9 75 86 A E S < S+ 0 0 166 -4,-2.5 -4,-0.2 1,-0.3 -3,-0.1 0.322 70.3 125.0 80.0 -6.8 54.7 -0.4 13.5 76 87 A I - 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