==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE(CARBON-OXYGEN) 17-JAN-93 1NIS . 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) . 25268.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 526 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 83 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 7.2 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 . 49 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 12.9 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 . 18 2.4 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 5 4 2 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 6 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 PARALLEL BRIDGES PER LADDER . 7 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 0 169 0, 0.0 2,-0.1 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0-136.6 24.3 1.6 87.7 2 3 A A - 0 0 27 13,-0.1 2,-0.5 2,-0.1 12,-0.0 -0.420 360.0-140.4 -82.9 155.8 26.2 1.3 84.5 3 4 A K + 0 0 145 -2,-0.1 2,-0.5 11,-0.1 13,-0.1 -0.837 40.4 158.8-118.4 76.5 29.8 2.3 84.8 4 5 A V - 0 0 20 -2,-0.5 11,-2.8 11,-0.3 -2,-0.1 -0.953 38.0-124.8-106.0 127.1 30.1 4.0 81.4 5 6 A A B -A 14 0A 20 -2,-0.5 9,-0.2 9,-0.2 3,-0.1 -0.311 8.9-127.0 -74.5 151.5 32.9 6.5 81.2 6 7 A M S S- 0 0 8 7,-2.8 2,-0.3 4,-0.6 -1,-0.1 0.680 86.6 -15.5 -66.5 -27.1 32.5 10.2 80.3 7 8 A S S > S- 0 0 2 3,-0.4 3,-0.8 6,-0.3 6,-0.2 -0.962 73.5 -94.6-163.2 172.8 35.1 10.0 77.5 8 9 A H T 3 S+ 0 0 114 144,-0.3 145,-0.1 -2,-0.3 -2,-0.0 0.629 121.4 53.2 -71.4 -12.8 37.9 7.7 76.2 9 10 A F T 3 S+ 0 0 48 1,-0.2 -1,-0.2 143,-0.2 3,-0.1 0.564 107.6 49.9-101.2 -11.5 40.4 9.8 78.1 10 11 A E X + 0 0 10 -3,-0.8 3,-2.1 3,-0.1 -4,-0.6 -0.556 61.9 167.6-125.5 74.6 38.7 9.5 81.5 11 12 A P T 3 S+ 0 0 88 0, 0.0 -1,-0.1 0, 0.0 -6,-0.1 0.611 77.2 48.6 -66.2 -8.7 38.0 5.8 81.9 12 13 A H T 3 S+ 0 0 99 -3,-0.1 2,-0.7 2,-0.1 -8,-0.0 0.326 86.8 89.4-111.5 -7.4 37.2 6.3 85.6 13 14 A E < - 0 0 73 -3,-2.1 -7,-2.8 -6,-0.2 -6,-0.3 -0.922 68.3-157.0-102.6 111.1 34.8 9.2 85.5 14 15 A Y B -A 5 0A 82 -2,-0.7 -9,-0.2 -9,-0.2 2,-0.2 -0.658 19.1-111.0 -96.1 145.9 31.4 7.7 85.0 15 16 A I - 0 0 7 -11,-2.8 2,-0.6 -2,-0.3 -11,-0.3 -0.540 27.9-149.4 -67.2 134.8 28.2 9.3 83.6 16 17 A R > + 0 0 126 -2,-0.2 4,-2.0 1,-0.2 3,-0.1 -0.515 41.6 145.4-112.4 67.7 25.7 9.8 86.4 17 18 A Y H > S+ 0 0 5 -2,-0.6 4,-2.7 1,-0.2 5,-0.2 0.805 74.6 63.5 -72.8 -21.2 22.3 9.5 84.8 18 19 A D H > S+ 0 0 48 -3,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.932 105.6 44.9 -63.8 -43.8 21.2 7.9 88.1 19 20 A L H > S+ 0 0 62 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.918 111.6 52.6 -63.3 -48.6 22.0 11.3 89.9 20 21 A L H X S+ 0 0 8 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.929 112.0 45.5 -54.7 -46.6 20.3 13.2 87.1 21 22 A E H X S+ 0 0 75 -4,-2.7 4,-2.7 1,-0.2 5,-0.2 0.959 110.9 52.6 -64.3 -49.1 17.1 11.1 87.5 22 23 A K H X S+ 0 0 99 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.885 112.7 44.9 -52.1 -45.7 17.1 11.3 91.2 23 24 A N H X S+ 0 0 13 -4,-2.4 4,-2.2 21,-0.2 -1,-0.2 0.890 110.1 53.3 -70.5 -37.7 17.3 15.1 91.1 24 25 A I H X S+ 0 0 1 -4,-2.2 4,-2.9 1,-0.2 5,-0.2 0.894 110.8 49.4 -60.7 -44.2 14.6 15.5 88.3 25 26 A D H X S+ 0 0 48 -4,-2.7 4,-1.3 2,-0.2 -2,-0.2 0.894 108.2 50.4 -67.7 -40.2 12.3 13.5 90.5 26 27 A I H X S+ 0 0 57 -4,-2.0 4,-0.7 -5,-0.2 3,-0.2 0.963 116.5 44.3 -56.9 -45.8 13.0 15.6 93.7 27 28 A V H >X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 3,-0.9 0.895 109.8 51.2 -69.1 -42.8 12.3 18.8 91.6 28 29 A R H 3X S+ 0 0 56 -4,-2.9 4,-2.2 1,-0.3 5,-0.2 0.803 105.5 57.8 -75.1 -16.0 9.1 17.7 89.7 29 30 A K H 3< S+ 0 0 126 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.749 111.5 44.1 -77.0 -22.5 7.6 16.6 93.0 30 31 A R H << S+ 0 0 100 -3,-0.9 -2,-0.2 -4,-0.7 -1,-0.2 0.833 122.1 34.7 -83.3 -42.7 8.1 20.2 94.1 31 32 A L H < S- 0 0 42 -4,-2.5 -2,-0.2 2,-0.1 -3,-0.2 0.786 81.8-158.6 -89.4 -24.8 6.9 21.9 91.0 32 33 A N < + 0 0 138 -4,-2.2 -3,-0.1 -5,-0.2 -4,-0.1 0.882 57.6 100.1 46.3 49.6 4.1 19.5 89.9 33 34 A R S S- 0 0 81 -5,-0.2 -1,-0.2 272,-0.0 -2,-0.1 -0.957 84.7 -84.8-150.2 157.1 4.2 20.6 86.3 34 35 A P - 0 0 52 0, 0.0 271,-0.5 0, 0.0 2,-0.4 -0.422 44.6-139.7 -61.5 148.7 5.8 19.3 83.1 35 36 A L - 0 0 0 269,-0.1 266,-2.3 -2,-0.1 269,-0.2 -0.860 8.9-125.5-112.2 139.2 9.5 20.3 82.7 36 37 A T > - 0 0 0 -2,-0.4 4,-2.3 264,-0.2 5,-0.1 -0.275 35.1-102.3 -71.6 172.3 11.1 21.3 79.4 37 38 A L H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.929 124.1 50.3 -59.0 -42.6 14.3 19.4 78.3 38 39 A S H > S+ 0 0 2 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.921 109.9 51.9 -68.1 -36.9 16.6 22.3 79.5 39 40 A E H >>S+ 0 0 4 1,-0.2 4,-2.5 2,-0.2 5,-0.5 0.918 108.0 51.3 -61.5 -44.0 14.8 22.3 82.9 40 41 A K H X5S+ 0 0 3 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.950 117.1 38.7 -59.8 -43.9 15.3 18.6 83.3 41 42 A I H <5S+ 0 0 0 -4,-2.2 4,-0.4 2,-0.2 -2,-0.2 0.950 120.9 43.1 -76.2 -42.1 19.1 18.9 82.6 42 43 A V H ><5S+ 0 0 2 -4,-2.8 3,-1.7 -5,-0.3 -3,-0.2 0.973 119.9 40.3 -69.4 -52.0 19.7 22.0 84.4 43 44 A Y H ><5S+ 0 0 4 -4,-2.5 3,-1.8 -5,-0.3 -1,-0.2 0.857 107.5 64.7 -69.5 -25.0 17.6 21.2 87.5 44 45 A G T 3<> + 0 0 48 14,-0.5 4,-2.7 1,-0.1 3,-0.6 -0.676 67.6 171.7-138.4 79.9 20.4 21.2 96.4 49 50 A P T 34 S+ 0 0 12 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.803 77.0 59.5 -65.7 -21.5 17.2 20.2 94.5 50 51 A A T 34 S+ 0 0 50 1,-0.1 -2,-0.0 3,-0.0 -27,-0.0 0.886 121.0 21.1 -76.8 -32.9 15.1 19.9 97.7 51 52 A N T <4 S+ 0 0 113 -3,-0.6 -1,-0.1 2,-0.1 -3,-0.0 0.669 87.0 119.1-113.0 -18.1 15.6 23.6 98.8 52 53 A Q < - 0 0 1 -4,-2.7 2,-0.4 1,-0.1 9,-0.1 -0.275 64.0-126.8 -47.9 127.6 16.7 25.5 95.7 53 54 A E - 0 0 137 7,-0.2 2,-0.6 2,-0.0 -1,-0.1 -0.669 28.6-161.6 -75.8 124.9 14.1 28.4 94.8 54 55 A I + 0 0 24 -2,-0.4 2,-0.3 7,-0.0 6,-0.0 -0.941 28.5 142.4-119.1 108.2 13.2 27.8 91.2 55 56 A E >> - 0 0 104 -2,-0.6 3,-2.3 4,-0.0 4,-2.0 -0.920 50.0-117.5-144.6 121.7 11.6 30.7 89.2 56 57 A R T 34 S+ 0 0 34 -2,-0.3 144,-0.2 1,-0.3 142,-0.1 -0.224 99.2 7.2 -59.0 134.6 12.5 31.2 85.5 57 58 A G T 34 S+ 0 0 26 141,-2.5 -1,-0.3 177,-0.2 143,-0.1 0.334 129.3 60.2 76.9 -6.5 14.1 34.6 85.0 58 59 A K T <4 S+ 0 0 138 -3,-2.3 -2,-0.2 141,-0.1 2,-0.2 0.833 82.6 59.7-125.9 -41.3 14.3 35.3 88.7 59 60 A T < - 0 0 18 -4,-2.0 139,-3.5 140,-0.1 2,-0.5 -0.556 69.3-124.4 -95.7 155.8 16.3 33.0 91.0 60 61 A Y E - C 0 197B 37 137,-0.3 2,-0.3 -2,-0.2 137,-0.3 -0.882 27.5-145.1 -96.0 127.7 20.0 32.1 90.9 61 62 A L E - C 0 196B 0 135,-3.3 135,-2.2 -2,-0.5 2,-0.6 -0.690 3.5-141.3 -93.3 144.8 20.6 28.4 90.7 62 63 A R E - C 0 195B 72 -2,-0.3 -15,-2.7 133,-0.2 -14,-0.5 -0.970 35.2-178.1-109.5 117.9 23.5 26.7 92.4 63 64 A L E -BC 46 194B 0 131,-2.8 131,-2.6 -2,-0.6 -17,-0.2 -0.787 32.8-139.8-125.1 158.4 24.7 24.0 90.0 64 65 A R - 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0 0 46 -5,-0.7 -1,-0.3 1,-0.1 -2,-0.1 -0.456 44.3-140.4 -81.7 143.7 44.4 25.1 95.1 88 89 A P S S+ 0 0 102 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.695 71.7 5.9 -82.2 -21.1 46.4 22.0 94.2 89 90 A K S S- 0 0 86 100,-0.1 45,-0.2 45,-0.1 2,-0.2 -0.973 78.6 -97.4-161.1 148.7 44.2 20.2 91.5 90 91 A V - 0 0 4 43,-2.7 100,-0.2 -2,-0.3 99,-0.1 -0.475 26.5-141.3 -72.5 144.9 41.1 20.8 89.6 91 92 A A S S+ 0 0 61 98,-2.4 98,-0.1 97,-0.2 -1,-0.1 0.631 78.0 35.9 -85.7 -16.7 37.9 19.2 91.0 92 93 A V S S- 0 0 28 97,-0.1 -25,-0.1 -24,-0.0 -26,-0.1 -0.895 103.7 -73.0-131.9 158.6 36.2 18.1 87.7 93 94 A P + 0 0 16 0, 0.0 -25,-2.1 0, 0.0 2,-0.3 -0.396 62.5 176.8 -45.6 123.5 37.4 16.8 84.2 94 95 A S E -e 68 0C 4 40,-0.3 42,-2.4 -27,-0.2 2,-0.3 -0.981 12.7-169.7-139.9 146.6 38.9 19.9 82.5 95 96 A T E -ef 69 136C 0 -27,-1.5 -25,-2.2 -2,-0.3 2,-0.4 -0.948 14.3-146.9-138.1 151.7 40.7 20.4 79.1 96 97 A I E -ef 70 137C 0 40,-2.3 42,-2.8 -2,-0.3 2,-0.4 -0.949 15.1-161.2-115.0 139.2 42.6 23.2 77.4 97 98 A H E -ef 71 138C 0 -27,-1.9 -25,-2.2 -2,-0.4 2,-1.1 -0.992 9.9-148.1-123.2 123.4 42.4 23.5 73.6 98 99 A C + 0 0 0 40,-1.4 43,-0.7 -2,-0.4 45,-0.3 -0.704 56.6 115.1 -98.1 91.6 45.0 25.4 71.7 99 100 A D + 0 0 0 -2,-1.1 321,-2.1 41,-0.1 322,-0.6 0.526 55.5 68.1-133.3 -12.6 43.1 26.9 68.7 100 101 A H S S+ 0 0 14 -3,-0.3 476,-0.1 1,-0.2 -2,-0.1 0.601 91.4 55.9 -94.9 -8.7 43.1 30.7 69.0 101 102 A L S S+ 0 0 5 2,-0.1 2,-0.8 475,-0.0 -1,-0.2 0.192 73.2 104.6-114.6 16.8 46.8 31.7 68.4 102 103 A I - 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0 0 7 -4,-0.9 -106,-0.3 -3,-0.2 -103,-0.2 -0.419 50.5-170.7 -69.4 137.0 12.9 27.7 54.5 318 319 A K - 0 0 71 -2,-0.1 -106,-0.0 -100,-0.1 -2,-0.0 -0.880 36.9 -63.9-126.1 162.4 15.3 28.8 51.6 319 320 A P - 0 0 5 0, 0.0 14,-2.0 0, 0.0 15,-0.3 -0.077 53.8-166.9 -50.1 139.9 19.0 29.8 51.7 320 321 A H E -N 332 0G 19 12,-0.3 144,-0.4 13,-0.1 2,-0.3 -0.827 16.1-165.8-126.4 162.3 20.0 32.9 53.8 321 322 A I E -N 331 0G 0 10,-2.5 10,-1.6 -2,-0.3 2,-0.4 -0.970 18.7-152.9-145.4 131.0 23.0 35.1 54.1 322 323 A N E -NO 330 462G 0 140,-3.0 140,-2.7 -2,-0.3 8,-0.2 -0.887 30.5 -11.7-119.7 145.9 23.3 37.6 57.0 323 324 A G - 0 0 0 6,-2.6 138,-0.1 -2,-0.4 -2,-0.1 -0.659 16.4-152.0 126.8-174.9 25.1 40.9 57.5 324 325 A P S S- 0 0 3 0, 0.0 136,-1.0 0, 0.0 -2,-0.1 -0.796 104.4 -4.6 -99.8 -11.3 27.0 43.0 56.8 325 326 A F S S+ 0 0 61 1,-0.2 124,-0.5 134,-0.1 122,-0.1 0.516 129.0 39.6-123.4 8.4 27.8 44.3 60.3 326 327 A T S > S- 0 0 34 122,-0.1 3,-0.5 3,-0.1 -1,-0.2 -0.962 73.5-129.7-143.2 146.7 25.5 42.3 62.6 327 328 A P T 3 S+ 0 0 1 0, 0.0 -102,-0.1 0, 0.0 -103,-0.1 0.601 102.1 61.9 -75.9 -13.4 24.5 38.7 62.4 328 329 A D T 3 S+ 0 0 33 -104,-0.1 2,-1.6 -67,-0.1 -100,-0.1 0.556 71.4 99.4 -93.4 -5.4 20.7 39.4 62.7 329 330 A L < - 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