==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 14-SEP-96 1FGH . COMPND 2 MOLECULE: ACONITASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR H.LAUBLE,M.C.KENNEDY,M.H.EMPTAGE,H.BEINERT,C.D.STOUT . 753 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25269.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 516 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 82 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 58 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 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 . 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 . 43 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 96 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 182 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 2.3 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 2 0 0 2 4 5 3 2 1 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 7 1 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 . 9 3 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 1 1 0 1 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 2 A R 0 0 171 0, 0.0 2,-0.1 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0-136.4 24.4 1.4 87.8 2 3 A A - 0 0 29 13,-0.1 2,-0.5 2,-0.1 16,-0.1 -0.436 360.0-141.6 -79.0 154.6 26.1 1.1 84.4 3 4 A K + 0 0 143 -2,-0.1 2,-0.5 11,-0.1 13,-0.1 -0.779 38.6 158.5-118.9 79.2 29.8 2.1 84.6 4 5 A V - 0 0 20 -2,-0.5 11,-2.8 11,-0.3 -2,-0.1 -0.934 38.8-124.2-106.7 122.9 30.1 3.9 81.3 5 6 A A B -A 14 0A 21 -2,-0.5 9,-0.2 9,-0.2 3,-0.1 -0.276 10.5-128.0 -68.6 146.4 33.1 6.4 81.1 6 7 A M S S- 0 0 9 7,-2.7 2,-0.3 4,-0.6 -1,-0.1 0.693 86.5 -12.0 -61.6 -30.4 32.5 10.0 80.3 7 8 A S S > S- 0 0 4 3,-0.4 3,-0.7 6,-0.3 6,-0.2 -0.966 74.6 -96.1-157.6 177.3 35.1 9.9 77.4 8 9 A H T 3 S+ 0 0 110 144,-0.3 145,-0.1 -2,-0.3 -2,-0.0 0.652 121.8 54.1 -72.7 -17.4 37.9 7.6 76.1 9 10 A F T 3 S+ 0 0 50 1,-0.2 -1,-0.2 143,-0.2 3,-0.1 0.589 106.9 48.1 -96.4 -10.6 40.4 9.7 78.0 10 11 A E X + 0 0 12 -3,-0.7 3,-2.2 3,-0.1 -4,-0.6 -0.595 62.1 168.5-129.4 75.2 38.8 9.4 81.5 11 12 A P T 3 S+ 0 0 87 0, 0.0 -6,-0.1 0, 0.0 -1,-0.1 0.642 77.9 48.9 -66.6 -12.6 38.0 5.6 81.9 12 13 A H T 3 S+ 0 0 100 -3,-0.1 2,-0.7 2,-0.1 -8,-0.0 0.305 87.7 88.7-109.6 -3.2 37.2 6.0 85.6 13 14 A E < - 0 0 68 -3,-2.2 -7,-2.7 -6,-0.2 2,-0.3 -0.919 69.1-157.2-101.3 112.1 34.9 9.0 85.4 14 15 A Y B -A 5 0A 80 -2,-0.7 -9,-0.2 -9,-0.2 2,-0.2 -0.676 19.5-109.2 -99.1 149.7 31.4 7.5 84.9 15 16 A I - 0 0 6 -11,-2.8 2,-0.6 -2,-0.3 -11,-0.3 -0.519 27.7-151.5 -68.3 132.8 28.3 9.1 83.5 16 17 A R > + 0 0 129 -2,-0.2 4,-1.7 1,-0.2 -1,-0.1 -0.519 41.5 144.2-109.6 66.5 25.8 9.6 86.3 17 18 A Y H > S+ 0 0 6 -2,-0.6 4,-2.7 2,-0.2 5,-0.2 0.780 74.6 63.8 -70.4 -21.2 22.3 9.4 84.7 18 19 A D H > S+ 0 0 47 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.943 104.4 45.9 -64.6 -44.1 21.2 7.8 87.9 19 20 A L H > S+ 0 0 66 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.903 111.8 51.5 -60.6 -48.3 22.0 11.0 89.7 20 21 A L H X S+ 0 0 9 -4,-1.7 4,-2.7 2,-0.2 5,-0.2 0.937 111.4 46.8 -56.9 -47.3 20.2 13.0 87.0 21 22 A E H X S+ 0 0 74 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.957 110.9 53.0 -61.1 -48.4 17.0 10.9 87.3 22 23 A K H X S+ 0 0 100 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.859 112.5 43.6 -54.1 -46.6 17.1 11.2 91.0 23 24 A N H X S+ 0 0 12 -4,-2.3 4,-2.3 21,-0.2 -1,-0.2 0.920 110.0 54.2 -72.8 -37.7 17.3 14.9 90.9 24 25 A I H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.3 5,-0.2 0.903 109.1 51.8 -60.1 -41.6 14.6 15.4 88.2 25 26 A D H X S+ 0 0 50 -4,-2.6 4,-1.4 -5,-0.2 -1,-0.3 0.873 107.3 49.8 -67.8 -33.9 12.3 13.4 90.4 26 27 A I H X S+ 0 0 56 -4,-1.5 4,-1.0 -5,-0.2 3,-0.2 0.981 115.2 45.1 -63.6 -48.7 12.9 15.5 93.5 27 28 A V H >X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 3,-0.6 0.875 109.4 52.4 -64.6 -41.8 12.2 18.7 91.5 28 29 A R H 3X S+ 0 0 55 -4,-2.9 4,-2.9 1,-0.3 5,-0.3 0.892 105.5 55.8 -72.4 -24.9 9.1 17.5 89.6 29 30 A K H 3< S+ 0 0 126 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.788 112.2 45.3 -69.6 -26.0 7.5 16.4 92.9 30 31 A R H << S+ 0 0 103 -4,-1.0 -2,-0.2 -3,-0.6 -1,-0.2 0.887 122.0 34.8 -80.8 -38.4 8.0 20.0 94.1 31 32 A L H < S- 0 0 43 -4,-2.4 -2,-0.2 2,-0.1 -3,-0.2 0.780 81.4-157.6 -91.8 -26.0 6.8 21.7 90.9 32 33 A N < + 0 0 136 -4,-2.9 -3,-0.1 -5,-0.2 -4,-0.1 0.891 57.7 97.3 48.9 48.5 4.0 19.3 89.8 33 34 A R S S- 0 0 83 -5,-0.3 -1,-0.2 271,-0.0 -2,-0.1 -0.980 84.6 -81.5-154.0 158.8 4.2 20.5 86.2 34 35 A P - 0 0 54 0, 0.0 271,-0.5 0, 0.0 2,-0.4 -0.369 44.9-140.4 -61.3 145.8 5.8 19.2 82.9 35 36 A L - 0 0 0 269,-0.1 266,-2.4 -2,-0.0 269,-0.2 -0.858 8.4-126.6-109.0 140.6 9.5 20.2 82.5 36 37 A T > - 0 0 0 -2,-0.4 4,-2.2 264,-0.2 5,-0.1 -0.272 34.8-103.7 -70.0 172.4 11.1 21.3 79.3 37 38 A L H > S+ 0 0 1 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.932 123.5 50.9 -64.4 -41.4 14.3 19.3 78.3 38 39 A S H > S+ 0 0 3 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.899 109.2 52.3 -68.0 -32.4 16.6 22.2 79.4 39 40 A E H >>S+ 0 0 3 2,-0.2 4,-2.2 3,-0.2 5,-0.5 0.904 107.8 52.7 -65.0 -43.6 14.8 22.2 82.8 40 41 A K H X5S+ 0 0 2 -4,-2.2 4,-1.5 3,-0.2 -2,-0.2 0.947 116.5 37.1 -60.1 -46.1 15.3 18.5 83.2 41 42 A I H <5S+ 0 0 0 -4,-2.3 4,-0.4 2,-0.2 -2,-0.2 0.929 122.1 42.6 -74.6 -41.9 19.1 18.7 82.5 42 43 A V H ><5S+ 0 0 2 -4,-2.6 3,-2.0 -5,-0.3 -3,-0.2 0.989 120.2 41.1 -68.2 -53.5 19.8 22.0 84.4 43 44 A Y H ><5S+ 0 0 3 -4,-2.2 3,-1.6 1,-0.3 -3,-0.2 0.876 108.7 63.1 -67.1 -27.1 17.5 21.2 87.4 44 45 A G T 3<> + 0 0 56 14,-0.5 4,-2.4 1,-0.1 3,-0.7 -0.658 69.0 172.0-135.5 76.3 20.4 21.0 96.4 49 50 A P T 34 S+ 0 0 11 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.838 78.4 56.0 -60.8 -28.3 17.3 19.9 94.4 50 51 A A T 34 S+ 0 0 44 1,-0.2 -2,-0.0 -4,-0.1 -27,-0.0 0.866 120.6 24.7 -74.8 -30.9 15.1 19.7 97.5 51 52 A N T <4 S+ 0 0 112 -3,-0.7 -1,-0.2 2,-0.1 2,-0.1 0.637 86.8 117.9-113.2 -14.8 15.7 23.3 98.7 52 53 A Q < - 0 0 1 -4,-2.4 2,-0.4 1,-0.1 9,-0.1 -0.352 62.4-130.4 -55.6 126.0 16.6 25.3 95.6 53 54 A E - 0 0 135 7,-0.2 2,-0.5 -2,-0.1 -1,-0.1 -0.702 26.3-164.9 -75.0 127.0 14.1 28.1 94.8 54 55 A I + 0 0 23 -2,-0.4 2,-0.4 7,-0.1 6,-0.0 -0.955 25.3 148.0-123.0 104.6 13.3 27.7 91.1 55 56 A E >> - 0 0 104 -2,-0.5 3,-2.4 4,-0.0 4,-1.7 -0.946 50.0-115.6-135.4 120.9 11.5 30.6 89.3 56 57 A R T 34 S+ 0 0 31 -2,-0.4 144,-0.2 1,-0.3 179,-0.0 -0.310 99.2 5.5 -59.5 129.1 12.3 31.1 85.6 57 58 A G T 34 S+ 0 0 22 141,-2.6 -1,-0.3 2,-0.2 143,-0.1 0.379 128.9 63.1 80.0 0.0 14.1 34.4 85.0 58 59 A K T <4 S+ 0 0 128 -3,-2.4 -2,-0.2 141,-0.1 2,-0.1 0.811 81.6 59.8-126.7 -44.7 14.3 35.1 88.8 59 60 A T < - 0 0 23 -4,-1.7 139,-3.2 138,-0.1 2,-0.5 -0.463 69.8-124.5 -92.1 158.9 16.3 32.8 91.0 60 61 A Y E - C 0 197B 37 137,-0.3 2,-0.4 -2,-0.1 137,-0.3 -0.887 27.9-145.7 -98.6 126.3 20.1 32.0 90.9 61 62 A L E - C 0 196B 0 135,-3.2 135,-2.4 -2,-0.5 2,-0.6 -0.777 3.4-140.9 -93.0 138.7 20.6 28.2 90.7 62 63 A R E - C 0 195B 77 -2,-0.4 -15,-2.7 133,-0.2 -14,-0.5 -0.945 34.6-178.3-103.4 119.1 23.5 26.6 92.3 63 64 A L E -BC 46 194B 0 131,-2.8 131,-2.4 -2,-0.6 -17,-0.2 -0.758 31.9-139.5-126.2 158.7 24.7 23.9 90.0 64 65 A R - 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