==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE(CARBON-OXYGEN) 15-MAY-91 8ACN . COMPND 2 MOLECULE: ACONITASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR H.LAUBLE,M.C.KENNEDY,H.BEINERT,C.D.STOUT . 753 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25195.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 522 69.3 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 . 56 7.4 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 . 3 0.4 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 . 47 6.2 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 . 184 24.4 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 3 6 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 . 8 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 0 168 0, 0.0 2,-0.1 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0-140.3 24.3 1.4 87.6 2 3 A A - 0 0 27 13,-0.1 2,-0.5 2,-0.1 12,-0.0 -0.450 360.0-141.3 -85.6 154.2 26.1 1.1 84.3 3 4 A K + 0 0 146 -2,-0.1 2,-0.6 11,-0.1 13,-0.1 -0.818 39.1 158.4-119.5 79.4 29.8 2.1 84.5 4 5 A V - 0 0 18 -2,-0.5 11,-2.7 11,-0.3 -2,-0.1 -0.950 38.9-124.8-108.9 118.4 30.0 3.9 81.2 5 6 A A B -A 14 0A 20 -2,-0.6 9,-0.3 9,-0.2 3,-0.1 -0.295 10.4-126.3 -63.3 146.0 33.0 6.4 81.0 6 7 A M S S- 0 0 9 7,-3.0 2,-0.3 4,-0.5 -1,-0.1 0.703 86.9 -15.9 -62.2 -28.0 32.5 10.0 80.2 7 8 A S S > S- 0 0 3 3,-0.5 3,-0.7 6,-0.3 6,-0.2 -0.969 73.6 -93.3-163.3 175.7 35.0 9.8 77.4 8 9 A H T 3 S+ 0 0 114 144,-0.3 145,-0.1 -2,-0.3 -2,-0.0 0.657 121.7 53.8 -71.4 -16.4 37.9 7.7 76.0 9 10 A F T 3 S+ 0 0 50 1,-0.2 -1,-0.2 143,-0.2 3,-0.1 0.633 107.9 47.7 -95.4 -13.2 40.4 9.7 78.0 10 11 A E X + 0 0 12 -3,-0.7 3,-2.1 3,-0.1 -4,-0.5 -0.629 61.9 169.2-128.7 76.7 38.7 9.4 81.4 11 12 A P T 3 S+ 0 0 87 0, 0.0 -6,-0.1 0, 0.0 -1,-0.1 0.646 78.7 49.4 -67.4 -11.8 38.0 5.7 81.8 12 13 A H T 3 S+ 0 0 98 -3,-0.1 2,-0.7 -7,-0.1 -8,-0.0 0.289 87.0 88.9-106.8 -7.8 37.1 6.2 85.5 13 14 A E < - 0 0 71 -3,-2.1 -7,-3.0 -6,-0.2 2,-0.3 -0.908 68.2-158.8-100.0 113.5 34.7 9.1 85.2 14 15 A Y B -A 5 0A 81 -2,-0.7 2,-0.3 -9,-0.3 -9,-0.2 -0.702 20.4-108.8-100.5 151.7 31.3 7.6 84.8 15 16 A I - 0 0 7 -11,-2.7 2,-0.6 -2,-0.3 -11,-0.3 -0.539 27.7-150.6 -69.8 132.4 28.2 9.1 83.3 16 17 A R > + 0 0 126 -2,-0.3 4,-1.9 1,-0.2 3,-0.2 -0.502 41.0 145.4-109.2 66.4 25.7 9.7 86.1 17 18 A Y H > S+ 0 0 5 -2,-0.6 4,-2.8 1,-0.2 5,-0.2 0.823 74.3 62.4 -70.2 -21.5 22.3 9.4 84.5 18 19 A D H > S+ 0 0 50 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.910 104.7 47.0 -68.3 -41.3 21.1 7.8 87.8 19 20 A L H > S+ 0 0 60 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.908 111.8 50.8 -61.1 -46.6 21.9 11.1 89.6 20 21 A L H X S+ 0 0 7 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.947 112.3 45.7 -57.7 -51.2 20.2 13.1 86.9 21 22 A E H X S+ 0 0 76 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.949 112.0 53.1 -56.2 -50.3 17.0 10.9 87.1 22 23 A K H X S+ 0 0 97 -4,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.851 113.0 42.2 -53.1 -47.5 17.1 11.2 90.9 23 24 A N H X S+ 0 0 16 -4,-2.4 4,-2.2 21,-0.2 -1,-0.2 0.893 110.0 55.5 -73.3 -37.8 17.3 15.0 90.8 24 25 A I H X S+ 0 0 1 -4,-2.7 4,-2.8 1,-0.2 5,-0.2 0.900 108.6 51.1 -58.6 -42.8 14.7 15.4 88.1 25 26 A D H X S+ 0 0 48 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.861 106.9 51.1 -69.9 -32.1 12.3 13.4 90.2 26 27 A I H X S+ 0 0 55 -4,-1.3 4,-1.1 -5,-0.2 -2,-0.2 0.963 114.5 44.9 -62.9 -49.4 12.9 15.5 93.3 27 28 A V H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 3,-0.5 0.895 110.2 51.5 -64.8 -43.4 12.2 18.7 91.4 28 29 A R H X S+ 0 0 59 -4,-2.8 4,-2.8 1,-0.3 5,-0.3 0.904 106.1 56.4 -71.2 -25.9 9.1 17.5 89.5 29 30 A K H < S+ 0 0 135 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.827 113.1 43.3 -64.3 -31.7 7.6 16.4 92.8 30 31 A R H < S+ 0 0 97 -4,-1.1 -2,-0.2 -3,-0.5 -1,-0.2 0.893 121.4 36.9 -78.5 -41.2 8.1 20.0 93.9 31 32 A L H < S- 0 0 41 -4,-2.8 -2,-0.2 2,-0.1 -3,-0.2 0.763 80.7-156.2 -90.6 -23.0 6.9 21.7 90.7 32 33 A N < + 0 0 138 -4,-2.8 -3,-0.1 -5,-0.2 -4,-0.1 0.883 59.5 93.3 48.5 47.2 4.0 19.5 89.6 33 34 A R S S- 0 0 86 -5,-0.3 -1,-0.2 271,-0.0 -2,-0.1 -0.979 85.9 -79.0-155.3 160.8 4.2 20.5 86.0 34 35 A P - 0 0 52 0, 0.0 271,-0.5 0, 0.0 2,-0.4 -0.373 44.8-141.4 -62.2 142.3 5.8 19.3 82.8 35 36 A L - 0 0 0 269,-0.1 266,-2.3 -2,-0.1 269,-0.2 -0.835 9.2-126.9-105.2 140.8 9.5 20.2 82.5 36 37 A T > - 0 0 0 -2,-0.4 4,-2.4 264,-0.2 5,-0.1 -0.301 34.2-103.4 -71.9 172.6 11.2 21.3 79.2 37 38 A L H > S+ 0 0 2 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.921 123.5 51.0 -62.2 -42.3 14.3 19.4 78.2 38 39 A S H > S+ 0 0 2 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.893 109.7 51.4 -66.8 -35.6 16.6 22.3 79.3 39 40 A E H >>S+ 0 0 4 2,-0.2 4,-2.3 3,-0.2 5,-0.6 0.909 108.3 52.5 -64.8 -44.2 14.8 22.3 82.7 40 41 A K H X5S+ 0 0 3 -4,-2.4 4,-1.9 3,-0.2 -2,-0.2 0.965 116.8 36.7 -57.6 -49.7 15.4 18.5 83.0 41 42 A I H <5S+ 0 0 0 -4,-2.4 4,-0.4 2,-0.2 -2,-0.2 0.934 122.5 43.3 -72.4 -39.4 19.1 18.7 82.4 42 43 A V H ><5S+ 0 0 2 -4,-2.8 3,-1.8 -5,-0.3 -3,-0.2 0.989 120.8 38.8 -70.1 -52.8 19.7 22.0 84.3 43 44 A Y H ><5S+ 0 0 3 -4,-2.3 3,-1.9 -5,-0.3 -1,-0.2 0.882 108.6 65.1 -69.2 -27.8 17.5 21.2 87.3 44 45 A G T 3<> + 0 0 58 14,-0.5 4,-2.7 1,-0.1 3,-0.8 -0.621 69.1 172.3-135.3 77.3 20.4 21.1 96.2 49 50 A P T 34 S+ 0 0 12 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.815 79.4 56.5 -55.4 -31.8 17.2 20.0 94.2 50 51 A A T 34 S+ 0 0 45 1,-0.1 -2,-0.0 -4,-0.1 -27,-0.0 0.880 120.6 23.1 -71.3 -35.9 15.2 19.8 97.3 51 52 A N T <4 S+ 0 0 112 -3,-0.8 -1,-0.1 2,-0.1 2,-0.0 0.669 87.1 116.6-110.8 -16.5 15.7 23.4 98.5 52 53 A Q < - 0 0 1 -4,-2.7 2,-0.4 1,-0.1 9,-0.1 -0.291 62.9-129.9 -54.2 130.3 16.6 25.4 95.5 53 54 A E - 0 0 135 7,-0.2 2,-0.5 2,-0.0 -1,-0.1 -0.708 25.4-163.7 -82.3 131.5 14.1 28.1 94.6 54 55 A I + 0 0 24 -2,-0.4 2,-0.3 7,-0.0 6,-0.0 -0.960 26.4 146.9-127.5 105.7 13.2 27.8 91.0 55 56 A E >> - 0 0 104 -2,-0.5 3,-2.2 4,-0.0 4,-1.8 -0.957 51.0-115.0-137.3 123.6 11.5 30.7 89.1 56 57 A R T 34 S+ 0 0 35 -2,-0.3 144,-0.2 1,-0.3 179,-0.0 -0.374 99.3 5.8 -63.7 128.1 12.4 31.2 85.4 57 58 A G T 34 S+ 0 0 26 141,-2.7 -1,-0.3 2,-0.2 143,-0.1 0.379 128.6 61.6 83.3 2.0 14.2 34.5 85.0 58 59 A K T <4 S+ 0 0 132 -3,-2.2 -2,-0.2 141,-0.1 2,-0.1 0.780 82.6 61.4-130.5 -45.4 14.4 35.2 88.7 59 60 A T S < S- 0 0 24 -4,-1.8 139,-3.2 138,-0.1 2,-0.5 -0.483 70.5-126.0 -92.0 157.6 16.3 32.9 90.9 60 61 A Y E - C 0 197B 34 137,-0.3 2,-0.3 -2,-0.1 137,-0.3 -0.913 27.4-144.4 -98.4 125.8 20.0 32.1 90.7 61 62 A L E - C 0 196B 0 135,-3.1 135,-2.2 -2,-0.5 2,-0.6 -0.703 3.2-140.6 -92.5 139.0 20.5 28.3 90.5 62 63 A R E - C 0 195B 77 -2,-0.3 -15,-3.1 133,-0.2 -14,-0.5 -0.949 34.7-176.5-103.8 112.4 23.5 26.6 92.2 63 64 A L E -BC 46 194B 0 131,-2.8 131,-2.5 -2,-0.6 -17,-0.2 -0.714 31.2-141.4-116.4 158.1 24.7 23.9 89.8 64 65 A R - 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0 0 49 -5,-0.5 -1,-0.3 1,-0.1 -2,-0.1 -0.375 43.7-141.5 -67.9 143.3 44.3 25.0 95.0 88 89 A P S S+ 0 0 100 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.684 71.0 9.7 -83.3 -18.9 46.4 22.0 94.0 89 90 A K S S- 0 0 87 100,-0.1 2,-0.2 45,-0.0 45,-0.2 -0.977 78.7 -99.1-160.5 149.5 44.2 20.2 91.5 90 91 A V - 0 0 4 43,-2.5 100,-0.2 -2,-0.3 99,-0.1 -0.543 26.7-142.7 -75.5 145.8 41.0 20.8 89.4 91 92 A A S S+ 0 0 62 98,-2.4 98,-0.1 97,-0.2 -1,-0.1 0.675 78.1 34.7 -86.9 -19.4 37.9 19.1 90.9 92 93 A V S S- 0 0 30 97,-0.1 -25,-0.1 1,-0.0 2,-0.1 -0.850 105.4 -72.1-127.4 163.2 36.1 18.0 87.6 93 94 A P + 0 0 21 0, 0.0 -25,-2.4 0, 0.0 2,-0.3 -0.419 61.7 179.2 -50.8 128.2 37.4 16.7 84.2 94 95 A S E -e 68 0C 3 40,-0.4 42,-2.3 -27,-0.2 2,-0.3 -0.978 12.1-169.0-138.3 143.9 38.9 19.8 82.5 95 96 A T E -ef 69 136C 0 -27,-1.5 -25,-2.5 -2,-0.3 2,-0.4 -0.977 14.0-148.5-136.2 153.9 40.6 20.4 79.1 96 97 A I E -ef 70 137C 0 40,-2.4 42,-2.7 -2,-0.3 2,-0.5 -0.950 15.1-161.2-116.2 137.6 42.6 23.1 77.3 97 98 A H E -ef 71 138C 0 -27,-1.8 -25,-2.1 -2,-0.4 2,-1.1 -0.986 10.1-147.4-121.5 123.3 42.3 23.3 73.5 98 99 A C + 0 0 0 40,-1.7 43,-0.8 -2,-0.5 45,-0.3 -0.699 55.6 116.7 -98.0 91.8 45.0 25.2 71.6 99 100 A D + 0 0 0 -2,-1.1 321,-1.9 41,-0.1 322,-0.6 0.517 56.0 65.8-129.2 -11.9 43.1 26.7 68.6 100 101 A H S S+ 0 0 14 -3,-0.3 476,-0.1 1,-0.2 324,-0.1 0.590 89.2 59.3 -97.0 -13.6 43.3 30.6 68.8 101 102 A L S S+ 0 0 5 2,-0.1 2,-0.8 475,-0.0 -1,-0.2 0.176 72.9 104.6-108.1 20.5 46.9 31.5 68.3 102 103 A I - 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