==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 10-NOV-98 1B0J . COMPND 2 MOLECULE: ACONITATE HYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; . AUTHOR S.J.LLOYD,H.LAUBLE,G.S.PRASAD,C.D.STOUT . 753 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25849.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 517 68.7 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 . 57 7.6 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 93 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 181 24.0 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 1 5 5 3 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 . 5 5 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 . 3 2 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 0 191 0, 0.0 2,-0.1 0, 0.0 15,-0.0 0.000 360.0 360.0 360.0-123.8 24.2 1.2 88.1 2 3 A A - 0 0 51 13,-0.1 2,-0.5 288,-0.1 12,-0.0 -0.460 360.0-136.8 -88.2 162.4 26.4 0.9 84.9 3 4 A K + 0 0 146 -2,-0.1 2,-0.5 11,-0.1 13,-0.1 -0.738 40.4 154.7-120.6 86.2 30.0 2.1 84.8 4 5 A V - 0 0 20 -2,-0.5 11,-2.6 11,-0.3 2,-0.2 -0.936 37.3-131.5-113.3 127.8 30.2 4.0 81.4 5 6 A A E -A 14 0A 19 -2,-0.5 9,-0.3 9,-0.2 3,-0.0 -0.542 12.0-119.9 -95.5 152.2 33.0 6.5 81.4 6 7 A M E S- 0 0 11 7,-2.7 2,-0.3 4,-0.3 -1,-0.1 0.645 86.8 -14.2 -60.0 -22.2 32.8 10.1 80.3 7 8 A S E > -A 10 0A 8 3,-0.9 3,-0.6 6,-0.3 6,-0.2 -0.980 69.2 -94.4-168.3 168.9 35.4 9.7 77.5 8 9 A H T 3 S+ 0 0 121 144,-0.3 145,-0.1 -2,-0.3 -2,-0.0 0.641 123.3 50.4 -61.4 -17.7 38.2 7.6 76.1 9 10 A F T 3 S+ 0 0 44 1,-0.3 -1,-0.2 143,-0.2 3,-0.1 0.539 110.9 44.2-106.0 -11.9 40.7 9.7 78.1 10 11 A E E X +A 7 0A 13 -3,-0.6 -3,-0.9 3,-0.1 3,-0.8 -0.812 63.6 165.1-129.3 85.3 39.0 9.5 81.5 11 12 A P E 3 S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -6,-0.1 0.507 76.4 52.8 -78.2 -1.7 38.1 5.8 81.9 12 13 A H E 3 S+ 0 0 105 -3,-0.1 2,-0.6 2,-0.1 -8,-0.0 0.272 87.3 87.7-114.8 -0.1 37.5 6.2 85.6 13 14 A E E < S- 0 0 68 -3,-0.8 -7,-2.7 -6,-0.2 2,-0.3 -0.940 70.2-152.5-106.2 116.1 35.0 9.2 85.5 14 15 A Y E -A 5 0A 85 -2,-0.6 -9,-0.2 -9,-0.3 2,-0.2 -0.727 16.4-113.1-107.4 149.9 31.5 7.8 85.1 15 16 A I - 0 0 8 -11,-2.6 2,-0.5 -2,-0.3 -11,-0.3 -0.515 26.5-150.8 -68.4 126.5 28.3 9.2 83.6 16 17 A R > + 0 0 126 -2,-0.2 4,-1.6 1,-0.2 3,-0.2 -0.557 41.3 145.1-105.3 68.6 25.8 9.8 86.3 17 18 A Y H > S+ 0 0 7 -2,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.749 75.9 61.6 -69.9 -20.4 22.4 9.4 84.7 18 19 A D H > S+ 0 0 38 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.884 105.1 45.1 -70.5 -39.5 21.3 7.9 88.1 19 20 A L H > S+ 0 0 65 -3,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.851 111.2 53.9 -71.2 -36.6 22.1 11.2 89.9 20 21 A L H X S+ 0 0 9 -4,-1.6 4,-2.6 2,-0.2 3,-0.3 0.980 111.4 46.0 -57.3 -52.8 20.3 13.1 87.1 21 22 A E H X S+ 0 0 61 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.929 109.4 53.7 -54.8 -56.3 17.2 11.0 87.6 22 23 A K H X S+ 0 0 104 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.837 115.1 40.1 -49.1 -40.0 17.2 11.2 91.4 23 24 A N H X S+ 0 0 12 -4,-1.7 4,-2.0 -3,-0.3 -1,-0.2 0.841 109.8 56.1 -86.1 -35.3 17.3 15.1 91.3 24 25 A I H X S+ 0 0 1 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.933 110.8 49.7 -58.9 -43.3 14.8 15.6 88.3 25 26 A D H X S+ 0 0 68 -4,-2.5 4,-1.7 -5,-0.2 -2,-0.2 0.907 108.1 49.7 -63.5 -46.7 12.4 13.5 90.5 26 27 A I H X S+ 0 0 50 -4,-1.5 4,-1.1 -5,-0.2 -1,-0.2 0.932 114.7 47.1 -55.8 -40.3 12.9 15.6 93.7 27 28 A V H >X S+ 0 0 0 -4,-2.0 4,-1.7 1,-0.2 3,-0.5 0.934 108.6 51.4 -70.1 -45.5 12.3 18.8 91.6 28 29 A R H 3X S+ 0 0 71 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.832 105.6 57.9 -70.3 -21.8 9.2 17.6 89.8 29 30 A K H 3< S+ 0 0 124 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.869 108.7 46.3 -67.2 -32.7 7.6 16.6 93.1 30 31 A R H << S+ 0 0 102 -4,-1.1 -2,-0.2 -3,-0.5 -1,-0.2 0.868 122.5 33.9 -77.4 -31.6 8.0 20.2 94.3 31 32 A L H < S- 0 0 46 -4,-1.7 -2,-0.2 2,-0.1 -3,-0.2 0.755 80.1-156.0-100.5 -28.6 6.7 21.8 91.2 32 33 A N < + 0 0 136 -4,-2.7 -3,-0.1 -5,-0.2 -4,-0.1 0.958 58.8 94.0 46.0 62.4 3.9 19.4 89.9 33 34 A R S S- 0 0 89 -5,-0.2 -1,-0.2 271,-0.0 -2,-0.1 -0.895 84.9 -74.9-165.7 160.6 4.1 20.5 86.3 34 35 A P - 0 0 50 0, 0.0 271,-0.4 0, 0.0 2,-0.4 -0.362 41.9-147.4 -62.6 142.1 5.9 19.5 83.0 35 36 A L - 0 0 0 269,-0.1 266,-1.9 -2,-0.1 269,-0.1 -0.906 12.4-129.1-110.1 141.3 9.5 20.4 82.8 36 37 A T > - 0 0 0 -2,-0.4 4,-1.8 264,-0.2 263,-0.1 -0.167 34.1 -96.4 -76.3-178.2 11.1 21.2 79.4 37 38 A L H > S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.936 125.6 47.1 -66.6 -47.3 14.4 19.5 78.2 38 39 A S H > S+ 0 0 2 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.826 110.1 53.4 -59.5 -41.9 16.7 22.3 79.5 39 40 A E H > S+ 0 0 4 3,-0.2 4,-2.6 2,-0.2 5,-0.4 0.905 108.7 51.6 -61.0 -40.0 14.9 22.4 82.9 40 41 A K H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.954 115.0 38.1 -62.7 -52.1 15.4 18.7 83.3 41 42 A I H X S+ 0 0 0 -4,-2.0 4,-1.3 2,-0.2 -2,-0.2 0.938 122.7 44.0 -64.9 -45.5 19.2 18.7 82.6 42 43 A V H >< S+ 0 0 3 -4,-2.2 3,-0.7 2,-0.2 -2,-0.2 0.961 119.4 39.7 -65.0 -51.7 19.8 22.0 84.5 43 44 A Y H >< S+ 0 0 4 -4,-2.6 3,-1.5 -5,-0.3 -1,-0.2 0.834 108.3 64.1 -69.5 -29.0 17.6 21.2 87.5 44 45 A G H 3< S+ 0 0 2 -4,-2.0 -1,-0.3 -5,-0.4 -2,-0.2 0.862 102.4 52.8 -58.0 -31.3 19.0 17.6 87.4 45 46 A H T << S+ 0 0 20 -4,-1.3 19,-2.4 -3,-0.7 -1,-0.3 0.158 79.7 132.7 -95.8 24.2 22.4 19.3 88.1 46 47 A L B < -B 63 0B 7 -3,-1.5 17,-0.2 17,-0.2 -3,-0.1 -0.401 55.4-140.8 -80.0 146.4 21.5 21.3 91.3 47 48 A D S S+ 0 0 70 15,-2.8 -1,-0.1 1,-0.3 16,-0.1 0.902 101.2 21.1 -69.3 -36.4 23.7 21.3 94.4 48 49 A D > + 0 0 63 14,-0.5 4,-2.6 1,-0.1 3,-0.5 -0.665 67.0 169.0-135.3 86.8 20.5 21.3 96.5 49 50 A P T 4 S+ 0 0 12 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.766 79.3 54.1 -69.9 -29.2 17.4 20.1 94.7 50 51 A A T 4 S+ 0 0 50 1,-0.1 -2,-0.0 3,-0.0 -27,-0.0 0.793 122.1 27.6 -73.8 -29.3 15.2 19.9 97.8 51 52 A N T 4 S+ 0 0 117 -3,-0.5 -1,-0.1 2,-0.1 2,-0.1 0.706 86.1 115.5-108.9 -20.4 15.9 23.5 98.9 52 53 A Q < - 0 0 22 -4,-2.6 2,-0.5 1,-0.1 9,-0.1 -0.330 61.6-133.4 -55.3 124.4 16.7 25.5 95.7 53 54 A E - 0 0 146 7,-0.2 2,-0.5 -2,-0.1 -1,-0.1 -0.697 24.3-163.1 -74.7 122.3 14.1 28.2 94.9 54 55 A I + 0 0 22 -2,-0.5 2,-0.3 4,-0.1 6,-0.0 -0.948 26.4 148.3-117.5 122.6 13.3 27.8 91.2 55 56 A E >> - 0 0 95 -2,-0.5 3,-1.9 4,-0.1 4,-1.8 -0.809 48.4-119.7-152.1 115.5 11.7 30.8 89.5 56 57 A R T 34 S+ 0 0 35 1,-0.3 144,-0.1 -2,-0.3 145,-0.1 -0.406 98.1 8.3 -66.0 128.7 12.5 31.3 85.7 57 58 A G T 34 S+ 0 0 27 141,-2.6 -1,-0.3 2,-0.2 143,-0.1 0.291 130.1 58.8 83.8 -6.0 14.2 34.7 85.2 58 59 A K T <4 S+ 0 0 136 -3,-1.9 -2,-0.2 141,-0.1 2,-0.1 0.821 83.9 61.1-118.1 -52.1 14.4 35.4 88.9 59 60 A T < - 0 0 20 -4,-1.8 139,-3.0 138,-0.1 2,-0.6 -0.417 69.2-125.7 -85.5 157.0 16.3 33.0 91.2 60 61 A Y E - C 0 197B 46 137,-0.3 2,-0.3 -2,-0.1 137,-0.3 -0.880 24.3-145.9-100.5 121.9 20.1 32.1 91.0 61 62 A L E - C 0 196B 0 135,-3.4 135,-2.3 -2,-0.6 2,-0.7 -0.694 4.1-143.5 -88.8 136.5 20.7 28.3 90.8 62 63 A R E - C 0 195B 81 -2,-0.3 -15,-2.8 133,-0.2 -14,-0.5 -0.933 34.3-174.2 -99.1 108.9 23.8 26.9 92.5 63 64 A L E -BC 46 194B 0 131,-3.0 131,-2.4 -2,-0.7 -17,-0.2 -0.671 30.1-140.4-105.8 155.2 24.8 24.1 90.0 64 65 A R - 0 0 103 -19,-2.4 95,-0.1 -2,-0.2 -2,-0.0 -0.825 26.4-154.2-113.7 93.0 27.4 21.3 89.8 65 66 A P - 0 0 12 0, 0.0 95,-0.2 0, 0.0 3,-0.1 -0.220 12.2-136.7 -64.0 152.7 28.9 21.1 86.2 66 67 A D S S- 0 0 39 93,-2.7 2,-0.3 1,-0.2 94,-0.2 0.810 76.1 -3.6 -83.0 -35.2 30.3 17.9 84.9 67 68 A R E -d 160 0C 2 92,-0.9 94,-1.4 25,-0.1 2,-0.3 -0.923 58.3-135.0-150.1 170.4 33.5 19.1 83.2 68 69 A V E -de 161 94C 0 25,-2.0 27,-1.3 -2,-0.3 2,-0.3 -0.991 18.0-170.6-124.4 134.4 35.4 22.4 82.3 69 70 A A E -de 162 95C 1 92,-1.7 94,-1.7 -2,-0.3 2,-0.3 -0.987 5.0-179.1-125.4 145.5 37.0 23.2 78.8 70 71 A M E - e 0 96C 0 25,-2.0 27,-1.4 -2,-0.3 2,-0.3 -0.978 17.9-142.0-137.1 152.6 39.3 26.2 77.9 71 72 A Q E >> - e 0 97C 4 92,-0.5 4,-2.0 -2,-0.3 3,-1.4 -0.781 36.2-102.5-111.1 162.4 41.0 27.3 74.7 72 73 A D H 3> S+ 0 0 0 25,-2.5 4,-0.8 1,-0.3 26,-0.1 0.800 115.9 58.2 -59.7 -35.1 44.7 28.8 74.7 73 74 A A H 34 S+ 0 0 0 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.728 121.9 24.3 -69.9 -23.7 43.6 32.5 74.4 74 75 A T H <> S+ 0 0 5 -3,-1.4 4,-1.5 89,-0.1 -2,-0.2 0.568 107.8 75.2-113.9 -9.1 41.5 32.4 77.6 75 76 A A H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.735 87.5 65.3 -67.9 -25.5 43.1 29.5 79.5 76 77 A Q H X S+ 0 0 2 -4,-0.8 4,-2.8 2,-0.2 5,-0.2 0.973 107.2 34.9 -63.9 -58.2 46.1 31.7 80.4 77 78 A M H > S+ 0 0 0 502,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.872 116.8 56.3 -64.8 -38.2 44.4 34.2 82.6 78 79 A A H X S+ 0 0 0 -4,-1.5 4,-1.6 1,-0.2 -2,-0.2 0.952 112.9 41.4 -60.3 -43.6 42.1 31.5 83.9 79 80 A M H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.876 109.9 56.7 -70.2 -39.2 45.2 29.5 85.0 80 81 A L H X S+ 0 0 1 -4,-2.8 4,-1.4 1,-0.2 460,-0.3 0.892 110.7 46.6 -60.3 -34.0 47.0 32.6 86.4 81 82 A Q H X S+ 0 0 4 -4,-2.1 4,-1.0 2,-0.2 -2,-0.2 0.820 109.9 52.5 -74.5 -33.1 44.0 33.1 88.6 82 83 A F H X>S+ 0 0 0 -4,-1.6 4,-1.0 2,-0.2 5,-0.7 0.887 106.5 54.3 -64.6 -42.0 44.0 29.4 89.6 83 84 A I H ><5S+ 0 0 44 -4,-2.7 3,-0.5 1,-0.2 -2,-0.2 0.905 105.4 53.5 -59.5 -39.3 47.6 29.7 90.6 84 85 A S H 3<5S+ 0 0 42 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.797 98.6 63.7 -67.4 -25.7 46.7 32.7 92.9 85 86 A S H 3<5S- 0 0 0 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.873 98.9-138.6 -63.3 -36.3 44.0 30.5 94.7 86 87 A G T <<5 + 0 0 59 -4,-1.0 -3,-0.1 -3,-0.5 -2,-0.1 0.670 49.7 145.9 86.2 21.4 46.8 28.2 95.9 87 88 A L < - 0 0 51 -5,-0.7 -1,-0.3 1,-0.1 -2,-0.1 -0.714 42.1-146.3 -94.1 141.4 44.8 25.1 95.3 88 89 A P S S+ 0 0 102 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.786 70.3 19.9 -79.0 -30.7 46.8 22.0 94.2 89 90 A K S S- 0 0 94 100,-0.1 45,-0.2 101,-0.1 2,-0.2 -0.979 76.7-109.1-146.7 142.1 44.5 20.0 91.8 90 91 A V - 0 0 4 43,-2.4 100,-0.2 -2,-0.3 99,-0.1 -0.475 24.8-143.7 -71.0 145.3 41.5 20.7 89.7 91 92 A A S S+ 0 0 64 98,-2.3 98,-0.1 97,-0.2 -1,-0.1 0.668 76.6 35.8 -90.2 -16.8 38.3 19.1 91.1 92 93 A V S S- 0 0 33 97,-0.1 -25,-0.1 -24,-0.0 -24,-0.1 -0.905 104.5 -73.8-125.9 161.9 36.4 18.1 87.9 93 94 A P + 0 0 19 0, 0.0 -25,-2.0 0, 0.0 2,-0.3 -0.377 60.6 179.8 -50.9 124.6 37.7 16.9 84.3 94 95 A S E -e 68 0C 4 40,-0.3 42,-1.8 -27,-0.2 2,-0.3 -0.969 11.0-164.1-132.5 146.0 39.2 20.0 82.7 95 96 A T E -ef 69 136C 1 -27,-1.3 -25,-2.0 -2,-0.3 2,-0.4 -0.954 11.7-151.3-136.7 148.8 40.9 20.5 79.2 96 97 A I E -ef 70 137C 0 40,-2.0 42,-3.1 -2,-0.3 2,-0.4 -0.980 14.6-163.9-118.9 137.2 43.0 23.1 77.4 97 98 A H E -ef 71 138C 0 -27,-1.4 -25,-2.5 -2,-0.4 2,-1.2 -0.990 12.4-148.1-124.9 127.3 42.8 23.5 73.6 98 99 A C + 0 0 0 40,-1.2 43,-0.7 -2,-0.4 45,-0.3 -0.683 56.1 117.2-103.7 85.1 45.4 25.3 71.5 99 100 A D + 0 0 0 -2,-1.2 321,-1.7 41,-0.1 322,-0.4 0.638 55.3 62.1-121.8 -17.3 43.4 26.7 68.7 100 101 A H S S+ 0 0 16 -3,-0.3 321,-0.1 319,-0.2 324,-0.1 0.651 89.9 62.2 -91.7 -18.6 43.5 30.5 68.8 101 102 A L + 0 0 4 1,-0.1 2,-1.0 2,-0.1 -1,-0.2 0.278 69.3 105.8 -99.9 19.5 47.2 31.5 68.2 102 103 A I - 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