==== 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 1NIT . 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) . 25296.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 525 69.7 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 . 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 . 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 . 181 24.0 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 4 4 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 . 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 0 169 0, 0.0 2,-0.1 0, 0.0 15,-0.1 0.000 360.0 360.0 360.0-146.5 24.3 1.7 87.8 2 3 A A - 0 0 29 13,-0.1 2,-0.4 2,-0.1 12,-0.0 -0.430 360.0-139.6 -68.4 153.3 26.2 1.3 84.5 3 4 A K + 0 0 147 -2,-0.1 2,-0.5 11,-0.1 13,-0.1 -0.826 41.7 157.1-117.9 76.4 29.9 2.2 84.8 4 5 A V - 0 0 21 -2,-0.4 11,-2.8 11,-0.3 -2,-0.1 -0.955 38.8-125.5-105.7 123.4 30.1 4.0 81.4 5 6 A A B -A 14 0A 19 -2,-0.5 9,-0.3 9,-0.2 3,-0.1 -0.332 9.7-126.0 -70.4 151.6 32.9 6.5 81.2 6 7 A M S S- 0 0 8 7,-2.9 2,-0.3 4,-0.6 -1,-0.1 0.689 87.1 -15.2 -67.7 -26.9 32.5 10.2 80.3 7 8 A S S > S- 0 0 2 3,-0.5 3,-0.7 6,-0.3 6,-0.2 -0.966 73.4 -94.4-162.9 173.1 35.1 10.0 77.5 8 9 A H T 3 S+ 0 0 115 144,-0.3 145,-0.1 -2,-0.3 -2,-0.0 0.629 121.5 53.5 -70.5 -14.9 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 0.565 107.7 49.2 -99.0 -10.6 40.4 9.8 78.1 10 11 A E X + 0 0 10 -3,-0.7 3,-2.0 3,-0.1 -4,-0.6 -0.585 61.5 167.8-127.1 75.0 38.8 9.5 81.5 11 12 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 -6,-0.1 0.621 77.2 49.0 -67.1 -11.9 38.0 5.8 81.9 12 13 A H T 3 S+ 0 0 100 -3,-0.1 2,-0.8 2,-0.1 -8,-0.0 0.302 86.8 89.7-102.4 -14.2 37.2 6.3 85.7 13 14 A E < - 0 0 74 -3,-2.0 -7,-2.9 -6,-0.2 -6,-0.3 -0.923 68.1-157.8 -96.1 108.7 34.8 9.2 85.4 14 15 A Y B -A 5 0A 83 -2,-0.8 2,-0.3 -9,-0.3 -9,-0.2 -0.658 19.5-111.3 -91.8 145.3 31.4 7.7 85.0 15 16 A I - 0 0 8 -11,-2.8 2,-0.7 -2,-0.3 -11,-0.3 -0.527 27.8-148.9 -66.5 136.0 28.2 9.3 83.6 16 17 A R > + 0 0 126 -2,-0.3 4,-2.0 1,-0.2 3,-0.1 -0.483 41.9 145.2-113.6 66.1 25.7 9.8 86.4 17 18 A Y H > S+ 0 0 5 -2,-0.7 4,-2.9 1,-0.2 5,-0.2 0.824 74.9 63.0 -69.3 -23.6 22.3 9.5 84.9 18 19 A D H > S+ 0 0 47 -3,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.928 105.7 45.2 -61.6 -44.7 21.1 7.9 88.2 19 20 A L H > S+ 0 0 61 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.915 112.0 51.7 -63.7 -47.3 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 0.929 112.1 46.1 -56.9 -45.9 20.2 13.2 87.1 21 22 A E H X S+ 0 0 75 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.962 110.9 52.3 -64.0 -48.0 17.1 11.1 87.5 22 23 A K H X S+ 0 0 98 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.871 112.7 44.8 -55.3 -45.3 17.1 11.3 91.2 23 24 A N H X S+ 0 0 13 -4,-2.4 4,-2.3 21,-0.2 -1,-0.2 0.891 110.1 53.7 -69.8 -37.2 17.3 15.2 91.1 24 25 A I H X S+ 0 0 1 -4,-2.2 4,-2.9 1,-0.2 5,-0.2 0.893 110.4 49.4 -60.5 -43.3 14.6 15.5 88.3 25 26 A D H X S+ 0 0 48 -4,-2.6 4,-1.4 2,-0.2 -1,-0.2 0.890 108.4 50.0 -70.1 -39.5 12.3 13.5 90.5 26 27 A I H X S+ 0 0 57 -4,-1.9 4,-0.7 -5,-0.2 -2,-0.2 0.954 116.7 44.6 -57.0 -45.0 12.9 15.6 93.7 27 28 A V H >X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 3,-0.8 0.902 109.8 50.9 -70.6 -42.5 12.3 18.8 91.6 28 29 A R H 3X S+ 0 0 56 -4,-2.9 4,-2.3 1,-0.3 5,-0.2 0.816 105.7 57.9 -75.0 -17.5 9.2 17.7 89.7 29 30 A K H 3< S+ 0 0 126 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.753 111.5 44.0 -75.5 -20.6 7.5 16.6 93.0 30 31 A R H << S+ 0 0 100 -3,-0.8 -2,-0.2 -4,-0.7 -1,-0.2 0.838 121.8 35.1 -85.6 -40.5 8.0 20.2 94.1 31 32 A L H < S- 0 0 42 -4,-2.3 -2,-0.2 2,-0.1 -3,-0.2 0.778 81.8-158.6 -91.3 -25.5 6.9 21.9 91.0 32 33 A N < + 0 0 137 -4,-2.3 -3,-0.1 -5,-0.2 -4,-0.1 0.883 57.6 100.2 46.9 47.9 4.1 19.5 89.9 33 34 A R S S- 0 0 80 -5,-0.2 -1,-0.2 272,-0.0 -2,-0.1 -0.955 84.6 -85.0-148.4 157.7 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 -0.429 44.5-139.6 -61.4 146.1 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 -0.856 8.8-125.7-109.0 136.6 9.5 20.3 82.7 36 37 A T > - 0 0 0 -2,-0.4 4,-2.4 264,-0.2 5,-0.2 -0.287 35.1-102.3 -67.6 169.7 11.1 21.3 79.4 37 38 A L H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 5,-0.3 0.931 124.0 50.3 -57.5 -40.8 14.2 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 0.914 109.9 52.3 -70.6 -33.1 16.6 22.3 79.5 39 40 A E H >>S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 5,-0.5 0.923 107.5 51.6 -64.7 -43.4 14.8 22.3 82.8 40 41 A K H X5S+ 0 0 4 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.945 117.0 38.4 -60.2 -42.7 15.3 18.6 83.2 41 42 A I H <5S+ 0 0 0 -4,-2.1 4,-0.4 2,-0.2 -2,-0.2 0.950 120.5 43.8 -77.5 -41.9 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 0.977 119.8 40.0 -69.2 -52.4 19.7 22.1 84.4 43 44 A Y H ><5S+ 0 0 4 -4,-2.6 3,-1.7 -5,-0.3 -1,-0.2 0.855 107.4 64.7 -69.8 -22.5 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 -0.653 67.8 172.0-137.8 82.5 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 0.805 77.2 59.4 -66.4 -24.5 17.2 20.2 94.5 50 51 A A T 34 S+ 0 0 49 1,-0.1 -2,-0.0 3,-0.0 -27,-0.0 0.897 121.0 21.0 -72.8 -33.6 15.1 19.9 97.7 51 52 A N T <4 S+ 0 0 114 -3,-0.6 -1,-0.1 2,-0.1 -3,-0.0 0.680 87.1 119.4-114.3 -16.9 15.6 23.5 98.8 52 53 A Q < - 0 0 1 -4,-2.7 2,-0.4 1,-0.1 9,-0.1 -0.244 63.8-126.8 -49.8 128.7 16.7 25.5 95.7 53 54 A E - 0 0 140 7,-0.2 2,-0.5 2,-0.0 -1,-0.1 -0.677 28.7-162.5 -76.6 124.7 14.2 28.4 94.8 54 55 A I + 0 0 24 -2,-0.4 2,-0.3 7,-0.0 6,-0.0 -0.943 27.9 142.6-118.7 108.1 13.2 27.8 91.2 55 56 A E >> - 0 0 106 -2,-0.5 3,-2.5 4,-0.1 4,-1.9 -0.919 50.3-116.7-143.9 121.8 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 -0.216 99.4 6.9 -58.3 133.2 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 0.351 129.4 60.3 77.9 -4.1 14.1 34.6 85.0 58 59 A K T <4 S+ 0 0 136 -3,-2.5 2,-0.2 141,-0.1 -2,-0.2 0.820 82.6 59.5-127.7 -43.4 14.3 35.3 88.7 59 60 A T < - 0 0 20 -4,-1.9 139,-3.5 140,-0.1 2,-0.5 -0.551 69.5-124.4 -93.4 156.3 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 -0.875 27.5-145.0 -95.9 125.3 20.0 32.1 90.9 61 62 A L E - C 0 196B 0 135,-3.3 135,-2.3 -2,-0.5 2,-0.6 -0.682 3.7-140.8 -91.3 142.6 20.6 28.3 90.7 62 63 A R E - C 0 195B 72 -2,-0.3 -15,-2.8 133,-0.2 -14,-0.5 -0.973 35.5-178.0-107.9 117.2 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 -0.772 32.5-140.2-124.6 157.7 24.6 24.0 90.0 64 65 A R - 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0 0 46 -5,-0.6 -1,-0.3 1,-0.1 -2,-0.1 -0.394 44.9-140.0 -71.0 141.9 44.3 25.1 95.2 88 89 A P S S+ 0 0 102 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.697 71.9 6.2 -82.7 -21.3 46.4 22.0 94.2 89 90 A K S S- 0 0 87 100,-0.1 45,-0.2 45,-0.0 2,-0.2 -0.973 78.6 -97.6-159.7 151.0 44.2 20.2 91.5 90 91 A V - 0 0 3 43,-2.6 100,-0.2 -2,-0.3 99,-0.1 -0.481 26.2-141.9 -74.2 147.9 41.1 20.8 89.6 91 92 A A S S+ 0 0 63 98,-2.4 98,-0.1 97,-0.2 -1,-0.1 0.636 77.7 37.0 -90.6 -15.8 37.9 19.2 91.0 92 93 A V S S- 0 0 29 97,-0.1 -25,-0.1 -24,-0.0 2,-0.1 -0.881 103.4 -74.0-130.8 158.6 36.2 18.1 87.7 93 94 A P + 0 0 18 0, 0.0 -25,-2.2 0, 0.0 2,-0.3 -0.425 62.2 176.8 -46.4 123.7 37.4 16.8 84.2 94 95 A S E -e 68 0C 4 40,-0.3 42,-2.2 -27,-0.2 2,-0.3 -0.978 13.0-168.5-139.8 144.0 38.9 19.9 82.5 95 96 A T E -ef 69 136C 0 -27,-1.6 -25,-2.2 -2,-0.3 2,-0.4 -0.945 13.8-147.2-134.0 152.6 40.6 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 -0.957 15.3-161.7-114.2 138.3 42.7 23.2 77.4 97 98 A H E -ef 71 138C 0 -27,-1.9 -25,-2.4 -2,-0.4 2,-1.1 -0.994 10.2-148.5-122.3 123.7 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 -0.698 56.6 115.3 -99.0 90.5 45.0 25.4 71.6 99 100 A D + 0 0 0 -2,-1.1 321,-2.0 41,-0.1 322,-0.6 0.544 55.4 68.2-132.3 -11.5 43.1 26.9 68.7 100 101 A H S S+ 0 0 12 -3,-0.3 -2,-0.1 1,-0.2 476,-0.1 0.588 91.3 55.4 -97.0 -7.5 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 0.187 73.2 105.0-116.7 13.5 46.7 31.7 68.4 102 103 A I - 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0 0 36 0, 0.0 2,-0.2 0, 0.0 -264,-0.2 -0.275 45.1-100.9 -68.4 156.2 11.0 17.3 77.1 301 302 A D > - 0 0 28 -266,-2.3 3,-1.6 1,-0.1 -264,-0.1 -0.563 46.6 -91.2 -72.8 149.7 7.9 16.4 79.1 302 303 A S T 3 S+ 0 0 119 1,-0.3 -1,-0.1 -2,-0.2 -267,-0.0 -0.401 110.8 9.1 -61.8 132.8 4.6 16.2 77.3 303 304 A G T 3 S+ 0 0 71 1,-0.2 -1,-0.3 -3,-0.1 -267,-0.1 0.707 85.9 167.6 68.9 26.0 2.9 19.5 77.4 304 305 A C < - 0 0 20 -3,-1.6 2,-0.6 -269,-0.2 -1,-0.2 -0.337 35.1-113.5 -70.9 153.8 5.8 21.5 78.9 305 306 A H - 0 0 124 -271,-0.5 2,-0.3 -269,-0.0 -269,-0.2 -0.805 23.6-163.1 -99.9 126.9 5.5 25.3 78.8 306 307 A Y - 0 0 26 -2,-0.6 -104,-0.2 1,-0.1 3,-0.1 -0.706 19.2-140.7 -96.4 141.9 7.7 27.6 76.7 307 308 A D S S+ 0 0 61 -106,-2.7 2,-0.3 -2,-0.3 -105,-0.2 0.723 93.7 12.0 -75.8 -18.5 7.8 31.4 77.5 308 309 A Q E S-l 202 0F 93 -107,-0.9 -105,-3.0 2,-0.0 2,-0.4 -0.958 73.2-156.0-151.5 139.9 7.9 32.1 73.8 309 310 A L E -l 203 0F 85 -2,-0.3 2,-0.4 -107,-0.2 -105,-0.2 -0.994 9.2-177.3-120.6 136.5 7.2 29.7 70.9 310 311 A I E -l 204 0F 20 -107,-2.2 -105,-2.9 -2,-0.4 2,-0.4 -0.977 12.4-152.8-125.4 141.4 8.5 30.2 67.3 311 312 A E E -l 205 0F 113 -2,-0.4 2,-0.4 -107,-0.2 -105,-0.2 -0.946 10.2-173.5-117.2 131.5 7.5 27.8 64.5 312 313 A I E -l 206 0F 6 -107,-2.9 -105,-2.9 -2,-0.4 2,-0.9 -0.995 15.6-149.4-126.5 126.9 9.7 27.2 61.5 313 314 A N E >> -l 207 0F 48 -2,-0.4 4,-0.9 -107,-0.2 3,-0.7 -0.850 6.1-162.2 -95.0 106.0 8.7 25.1 58.6 314 315 A L T 34 S+ 0 0 0 -107,-3.0 -103,-0.4 -2,-0.9 3,-0.3 0.776 85.7 62.6 -57.7 -31.7 11.9 23.6 57.2 315 316 A S T 34 S+ 0 0 43 -108,-0.3 -1,-0.2 1,-0.2 -104,-0.1 0.893 108.9 40.3 -70.8 -28.9 10.2 22.8 53.9 316 317 A E T <4 S+ 0 0 147 -3,-0.7 -1,-0.2 2,-0.0 -2,-0.2 0.595 90.2 108.5 -90.7 -11.3 9.6 26.4 53.1 317 318 A L < - 0 0 7 -4,-0.9 -106,-0.3 -3,-0.3 -103,-0.2 -0.419 50.1-170.2 -70.1 134.7 12.9 27.7 54.5 318 319 A K - 0 0 70 -2,-0.1 -106,-0.1 -100,-0.1 -2,-0.0 -0.871 36.9 -64.8-123.3 161.7 15.3 28.8 51.7 319 320 A P - 0 0 5 0, 0.0 14,-2.0 0, 0.0 2,-0.3 -0.056 53.8-166.5 -50.1 138.2 19.0 29.8 51.7 320 321 A H E -O 332 0H 19 12,-0.3 144,-0.4 13,-0.1 2,-0.3 -0.839 16.0-165.5-123.6 163.0 20.0 32.9 53.8 321 322 A I E -O 331 0H 0 10,-2.6 10,-1.5 -2,-0.3 2,-0.4 -0.974 18.7-152.7-144.5 131.1 23.0 35.1 54.1 322 323 A N E -OP 330 462H 0 140,-2.9 140,-2.6 -2,-0.3 8,-0.2 -0.886 30.6 -11.4-118.9 147.5 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 -0.664 16.5-152.3 124.4-175.3 25.1 40.9 57.5 324 325 A P S S- 0 0 3 0, 0.0 136,-0.9 0, 0.0 -2,-0.1 -0.787 104.3 -4.9 -98.7 -13.9 27.0 43.0 56.8 325 326 A F S S+ 0 0 61 1,-0.2 124,-0.5 134,-0.1 136,-0.1 0.512 129.2 39.9-121.7 6.5 27.8 44.3 60.3 326 327 A T S > S- 0 0 33 122,-0.1 3,-0.5 3,-0.1 -1,-0.2 -0.958 73.9-129.6-140.0 148.2 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 0.592 102.1 62.0 -77.1 -12.3 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 0.554 71.0 99.3 -94.7 -3.0 20.7 39.4 62.7 329 330 A L < - 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