==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 30-APR-97 1AI2 . COMPND 2 MOLECULE: ISOCITRATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR B.L.STODDARD,A.MESECAR,D.E.KOSHLAND JUNIOR . 414 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19430.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 291 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 8.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 37 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 134 32.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.7 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 1 0 0 1 1 0 3 0 1 1 1 0 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 0 4 0 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 PARALLEL BRIDGES PER LADDER . 0 2 3 1 0 0 1 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 0 0 0 0 0 0 0 0 0 1 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 3 A S 0 0 147 0, 0.0 75,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -50.1 -93.9 -38.7 9.6 2 4 A K + 0 0 119 2,-0.0 2,-0.4 0, 0.0 74,-0.0 0.514 360.0 98.0-104.2 -0.6 -96.5 -41.2 8.2 3 5 A V - 0 0 24 61,-0.0 2,-0.7 64,-0.0 63,-0.1 -0.709 64.6-143.7 -79.9 139.4 -96.5 -43.8 10.9 4 6 A V - 0 0 118 61,-0.4 61,-0.2 -2,-0.4 3,-0.1 -0.874 7.5-143.3-105.3 112.0 -99.3 -43.6 13.4 5 7 A V - 0 0 77 -2,-0.7 58,-0.1 1,-0.1 59,-0.1 -0.524 34.0-104.0 -68.4 131.7 -98.4 -44.5 16.9 6 8 A P - 0 0 27 0, 0.0 -1,-0.1 0, 0.0 56,-0.1 -0.205 19.3-140.6 -63.1 129.7 -101.3 -46.3 18.6 7 9 A A S S+ 0 0 100 1,-0.1 2,-0.4 -3,-0.1 -2,-0.0 0.953 94.8 41.5 -57.2 -51.2 -103.3 -44.2 21.0 8 10 A Q S S+ 0 0 157 2,-0.0 2,-0.2 -3,-0.0 -1,-0.1 -0.814 95.0 77.9 -97.2 126.9 -103.7 -47.0 23.4 9 11 A G - 0 0 21 -2,-0.4 2,-0.3 17,-0.1 52,-0.1 -0.606 57.5-127.7 147.8 158.5 -100.6 -49.2 23.8 10 12 A K B -a 25 0A 110 14,-2.7 16,-2.1 -2,-0.2 2,-0.2 -0.977 25.2-104.7-145.9 144.3 -97.2 -49.2 25.6 11 13 A K - 0 0 53 -2,-0.3 2,-0.2 14,-0.2 82,-0.1 -0.508 28.2-125.6 -76.6 132.5 -93.6 -49.8 24.6 12 14 A I - 0 0 0 14,-0.4 2,-0.3 81,-0.4 9,-0.2 -0.520 33.0-160.8 -64.5 138.6 -91.8 -53.0 25.3 13 15 A T E -B 20 0B 34 7,-2.0 7,-3.5 -2,-0.2 2,-0.6 -0.875 15.4-129.3-120.1 162.4 -88.6 -52.3 27.2 14 16 A L E +B 19 0B 35 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.907 29.5 172.3-108.8 117.6 -85.4 -54.3 27.8 15 17 A Q E > -B 18 0B 98 3,-3.1 3,-0.9 -2,-0.6 -2,-0.0 -0.965 67.5 -13.2-133.7 118.8 -84.3 -54.5 31.4 16 18 A N T 3 S- 0 0 147 -2,-0.5 -1,-0.2 1,-0.3 3,-0.1 0.921 126.0 -56.0 63.3 44.2 -81.4 -56.7 32.6 17 19 A G T 3 S+ 0 0 70 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.710 120.9 108.1 63.0 15.2 -81.2 -58.6 29.3 18 20 A K E < S-B 15 0B 137 -3,-0.9 -3,-3.1 2,-0.0 2,-0.3 -0.982 72.1-117.5-129.2 134.0 -84.9 -59.4 29.8 19 21 A L E -B 14 0B 49 -2,-0.4 2,-0.8 -5,-0.2 -5,-0.2 -0.471 15.7-155.3 -68.8 134.5 -87.9 -58.1 27.9 20 22 A N E -B 13 0B 96 -7,-3.5 -7,-2.0 -2,-0.3 -1,-0.1 -0.887 18.8-172.2-102.9 93.6 -90.5 -56.2 29.9 21 23 A V - 0 0 30 -2,-0.8 -9,-0.1 -9,-0.2 -10,-0.1 -0.867 12.4-144.2 -97.6 117.0 -93.7 -56.6 27.9 22 24 A P - 0 0 21 0, 0.0 -12,-0.1 0, 0.0 -10,-0.1 -0.215 27.1-112.6 -61.4 157.9 -96.8 -54.7 28.9 23 25 A E S S+ 0 0 120 1,-0.3 37,-2.9 36,-0.1 -2,-0.0 0.752 118.9 43.8 -69.0 -17.0 -100.2 -56.3 28.5 24 26 A N S S+ 0 0 49 35,-0.2 -14,-2.7 37,-0.1 -1,-0.3 -0.479 85.8 173.9-122.3 63.3 -100.9 -53.7 25.8 25 27 A P B -a 10 0A 0 0, 0.0 37,-2.8 0, 0.0 2,-0.6 -0.370 30.6-128.3 -75.8 140.1 -97.7 -53.7 23.8 26 28 A I E -c 62 0C 6 -16,-2.1 -14,-0.4 35,-0.2 69,-0.3 -0.756 27.1-168.9 -87.5 119.0 -97.2 -51.8 20.6 27 29 A I E -c 63 0C 0 35,-1.3 37,-2.6 -2,-0.6 69,-0.2 -0.930 12.9-142.0-112.9 124.7 -95.9 -54.1 17.9 28 30 A P E -c 64 0C 0 0, 0.0 69,-1.9 0, 0.0 2,-0.4 -0.421 22.6-172.7 -79.4 132.0 -94.6 -52.7 14.6 29 31 A Y E -cd 65 97C 34 35,-2.3 37,-1.9 67,-0.2 2,-0.6 -0.996 19.2-148.7-136.0 139.3 -95.4 -54.7 11.4 30 32 A I E - d 0 98C 4 67,-2.7 69,-2.5 -2,-0.4 37,-0.1 -0.922 11.5-147.9-101.7 119.1 -94.4 -54.5 7.9 31 33 A E - 0 0 45 -2,-0.6 9,-0.3 35,-0.5 -1,-0.1 0.908 36.5-140.9 -53.3 -44.5 -97.0 -55.7 5.4 32 34 A G - 0 0 8 36,-0.3 69,-0.3 67,-0.2 5,-0.1 0.075 18.0 -76.7 96.4 146.2 -94.5 -57.0 2.9 33 35 A D S > S- 0 0 9 67,-2.2 3,-2.2 66,-0.2 36,-0.0 -0.290 95.0 -2.8 -69.9 173.1 -94.4 -56.9 -0.9 34 36 A G T > S+ 0 0 22 1,-0.3 3,-2.0 2,-0.2 4,-0.2 -0.252 139.6 11.7 51.5-126.2 -96.6 -59.2 -3.1 35 37 A I T >> S+ 0 0 2 304,-2.7 4,-2.9 1,-0.3 3,-1.5 0.526 104.6 93.3 -67.9 1.3 -98.6 -61.7 -1.1 36 38 A G H <> S+ 0 0 0 -3,-2.2 4,-1.9 1,-0.3 -1,-0.3 0.868 79.6 60.7 -58.3 -27.9 -97.8 -59.8 2.0 37 39 A V H <4 S+ 0 0 63 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.761 111.5 39.5 -65.8 -24.8 -101.0 -58.0 1.3 38 40 A D H <> S+ 0 0 14 -3,-1.5 4,-0.9 -4,-0.2 -2,-0.2 0.888 120.4 38.4 -86.4 -51.0 -102.6 -61.4 1.7 39 41 A V H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.805 105.9 63.1 -78.2 -28.2 -100.8 -63.1 4.6 40 42 A T H X S+ 0 0 3 -4,-1.9 4,-3.2 -5,-0.4 5,-0.2 0.974 103.1 47.7 -65.9 -49.0 -100.3 -60.1 6.9 41 43 A P H > S+ 0 0 65 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.905 112.8 50.7 -52.9 -43.4 -104.1 -59.5 7.5 42 44 A A H X S+ 0 0 9 -4,-0.9 4,-2.6 2,-0.2 -2,-0.2 0.927 110.7 49.5 -62.8 -40.7 -104.5 -63.2 8.2 43 45 A M H X S+ 0 0 1 -4,-2.4 4,-3.0 2,-0.2 5,-0.3 0.925 108.5 52.4 -64.7 -41.2 -101.7 -63.1 10.6 44 46 A L H X S+ 0 0 32 -4,-3.2 4,-2.4 1,-0.2 -1,-0.2 0.915 113.0 44.4 -58.4 -47.1 -103.1 -60.1 12.4 45 47 A K H X S+ 0 0 121 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.889 113.8 49.2 -67.3 -39.1 -106.4 -61.8 12.9 46 48 A V H X S+ 0 0 0 -4,-2.6 4,-2.2 -5,-0.2 -2,-0.2 0.935 112.5 47.1 -65.8 -44.2 -104.9 -65.1 13.9 47 49 A V H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 5,-0.2 0.937 111.1 51.3 -62.5 -45.8 -102.6 -63.5 16.5 48 50 A D H X S+ 0 0 60 -4,-2.4 4,-3.0 -5,-0.3 -1,-0.2 0.892 110.0 50.3 -57.3 -39.6 -105.4 -61.4 18.0 49 51 A A H X S+ 0 0 27 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.904 111.2 48.5 -65.3 -38.6 -107.6 -64.4 18.3 50 52 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.915 114.0 46.0 -66.0 -41.9 -104.9 -66.3 20.1 51 53 A V H X S+ 0 0 2 -4,-2.9 4,-2.1 2,-0.2 6,-0.4 0.925 113.3 49.5 -65.8 -41.8 -104.2 -63.5 22.4 52 54 A E H X>S+ 0 0 118 -4,-3.0 4,-0.9 -5,-0.2 5,-0.8 0.937 115.8 42.7 -62.3 -41.4 -107.9 -62.9 23.1 53 55 A K H <5S+ 0 0 107 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.906 114.6 48.8 -72.9 -39.0 -108.4 -66.6 23.9 54 56 A A H <5S+ 0 0 22 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.885 125.0 26.5 -73.8 -37.5 -105.3 -67.2 26.0 55 57 A Y H ><5S- 0 0 25 -4,-2.1 3,-2.2 -5,-0.2 -1,-0.2 0.390 99.1-125.1-115.0 17.3 -105.7 -64.2 28.2 56 58 A K T 3<5S- 0 0 168 -4,-0.9 -3,-0.2 1,-0.3 -4,-0.2 0.859 76.4 -46.8 51.4 37.5 -109.4 -63.7 28.2 57 59 A G T 3 > S- 0 0 0 12,-3.4 4,-1.7 -2,-0.3 3,-0.8 -0.512 119.2 -12.7 88.3-157.7 -90.1 -52.2 0.2 70 72 A E H 3> S+ 0 0 91 1,-0.3 4,-2.1 2,-0.2 5,-0.3 0.896 134.5 53.8 -50.1 -49.2 -92.7 -51.1 -2.4 71 73 A K H 3> S+ 0 0 69 -3,-0.5 4,-1.7 1,-0.2 -1,-0.3 0.870 104.2 57.6 -60.8 -28.7 -95.2 -49.8 0.1 72 74 A S H <>>S+ 0 0 0 -3,-0.8 4,-4.2 1,-0.2 5,-0.6 0.918 105.3 49.3 -63.7 -42.2 -92.4 -47.6 1.5 73 75 A T H X5S+ 0 0 9 -4,-1.7 4,-1.3 1,-0.2 -1,-0.2 0.861 113.0 47.3 -64.6 -34.0 -91.8 -46.0 -1.9 74 76 A Q H <5S+ 0 0 144 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.740 120.1 39.8 -77.1 -20.4 -95.5 -45.3 -2.3 75 77 A V H <5S+ 0 0 24 -4,-1.7 -2,-0.2 -5,-0.3 -3,-0.2 0.848 133.4 18.6 -89.0 -43.4 -95.7 -44.0 1.3 76 78 A Y H <5S- 0 0 58 -4,-4.2 -3,-0.2 4,-0.3 -2,-0.2 0.525 114.2 -91.4-103.2 -19.6 -92.5 -42.0 1.5 77 79 A G ><< - 0 0 28 -4,-1.3 3,-2.3 -5,-0.6 -1,-0.3 -0.411 58.1 -30.2 132.9 161.7 -91.4 -41.4 -2.2 78 80 A Q T 3 S+ 0 0 161 1,-0.3 -1,-0.2 -2,-0.1 -5,-0.1 0.657 126.4 10.0 -17.9 -81.2 -89.5 -42.5 -5.2 79 81 A D T 3 S+ 0 0 114 -3,-0.1 2,-1.3 -6,-0.1 -1,-0.3 0.016 85.8 122.4-113.6 39.1 -86.4 -44.4 -3.8 80 82 A V < + 0 0 46 -3,-2.3 -4,-0.3 1,-0.2 -5,-0.2 -0.761 22.4 150.2 -87.2 80.5 -87.3 -44.7 -0.2 81 83 A W S S+ 0 0 37 -2,-1.3 -12,-3.4 1,-0.3 -9,-0.2 0.745 76.5 17.6 -84.8 -26.2 -87.1 -48.5 0.1 82 84 A L S S- 0 0 36 -3,-0.2 -1,-0.3 -14,-0.2 -14,-0.1 -0.681 81.5-154.3-145.9 80.6 -86.0 -48.6 3.7 83 85 A P >> - 0 0 12 0, 0.0 4,-1.1 0, 0.0 3,-1.0 -0.267 22.9-124.7 -56.8 142.0 -86.6 -45.3 5.6 84 86 A A H 3> S+ 0 0 71 1,-0.3 4,-2.4 2,-0.2 3,-0.3 0.904 109.6 67.0 -56.8 -35.7 -84.4 -44.5 8.6 85 87 A E H 3> S+ 0 0 66 1,-0.2 4,-2.9 2,-0.2 -1,-0.3 0.877 93.4 57.0 -53.9 -38.6 -87.6 -44.2 10.6 86 88 A T H <> S+ 0 0 0 -3,-1.0 4,-2.3 1,-0.2 -1,-0.2 0.930 107.6 47.3 -63.8 -40.2 -88.4 -47.9 10.2 87 89 A L H X S+ 0 0 11 -4,-1.1 4,-2.3 -3,-0.3 -1,-0.2 0.918 113.0 48.8 -64.0 -44.8 -85.1 -48.8 11.8 88 90 A D H X S+ 0 0 78 -4,-2.4 4,-3.1 1,-0.2 -2,-0.2 0.874 110.3 52.4 -59.7 -40.1 -85.6 -46.4 14.6 89 91 A L H X S+ 0 0 17 -4,-2.9 4,-2.6 -5,-0.2 -2,-0.2 0.884 108.7 48.9 -62.3 -42.9 -89.2 -47.7 15.1 90 92 A I H X S+ 0 0 0 -4,-2.3 4,-1.3 -5,-0.2 241,-0.3 0.904 113.3 47.7 -64.6 -36.9 -87.9 -51.3 15.4 91 93 A R H < S+ 0 0 127 -4,-2.3 3,-0.3 2,-0.2 -2,-0.2 0.956 113.3 48.3 -71.9 -31.5 -85.3 -50.2 17.9 92 94 A E H < S+ 0 0 100 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.932 119.7 35.6 -71.3 -39.0 -87.8 -48.2 20.0 93 95 A Y H < S- 0 0 23 -4,-2.6 2,-2.6 -5,-0.2 -81,-0.4 0.528 91.5-149.6 -99.4 6.2 -90.4 -50.9 20.1 94 96 A R S < S+ 0 0 43 -4,-1.3 237,-1.6 -3,-0.3 2,-0.5 0.025 70.0 59.7 69.7 -48.0 -88.0 -53.9 20.4 95 97 A V E + e 0 331C 1 -2,-2.6 2,-0.3 -69,-0.3 237,-0.2 -0.973 59.3 151.4-125.9 131.4 -90.2 -56.5 18.7 96 98 A A E - e 0 332C 1 235,-2.0 237,-3.1 -2,-0.5 2,-0.3 -0.955 23.6-149.0-148.1 169.9 -91.6 -56.5 15.2 97 99 A I E -de 29 333C 0 -69,-1.9 -67,-2.7 -2,-0.3 2,-0.4 -0.984 12.5-171.1-142.3 150.5 -92.7 -58.7 12.4 98 100 A K E -de 30 334C 4 235,-2.0 237,-2.4 -2,-0.3 -67,-0.2 -0.994 18.1-129.1-146.9 152.0 -92.8 -58.5 8.6 99 101 A G - 0 0 0 -69,-2.5 -67,-0.2 -2,-0.4 -66,-0.2 -0.101 62.0 -47.4 -77.9-170.7 -94.1 -60.1 5.5 100 102 A P - 0 0 1 0, 0.0 -67,-2.2 0, 0.0 2,-0.4 -0.244 56.8-161.2 -59.7 144.2 -92.0 -61.0 2.4 101 103 A L - 0 0 14 -69,-0.3 2,-0.5 234,-0.2 12,-0.1 -0.975 5.3-162.8-129.1 130.1 -89.7 -58.3 1.0 102 104 A T - 0 0 71 -2,-0.4 -32,-0.2 236,-0.1 -68,-0.0 -0.973 14.9-135.9-118.9 141.1 -88.1 -58.1 -2.4 103 105 A T - 0 0 30 -2,-0.5 8,-0.1 1,-0.1 -2,-0.0 -0.715 27.0-114.5 -91.7 129.5 -85.1 -55.9 -3.3 104 106 A P - 0 0 31 0, 0.0 2,-0.4 0, 0.0 5,-0.3 -0.290 27.1-136.6 -57.4 146.1 -85.3 -53.9 -6.6 105 107 A V S S+ 0 0 147 1,-0.2 5,-0.0 2,-0.1 0, 0.0 -0.842 76.8 35.1-108.8 145.1 -82.8 -54.8 -9.4 106 108 A G S S+ 0 0 80 -2,-0.4 -1,-0.2 3,-0.1 0, 0.0 0.350 95.9 81.7 101.3 -8.4 -80.9 -52.3 -11.5 107 109 A G S S- 0 0 56 -3,-0.3 3,-0.1 2,-0.1 -2,-0.1 0.305 101.4-110.5-113.7 12.4 -80.3 -49.6 -8.9 108 110 A G + 0 0 68 1,-0.2 2,-0.5 -4,-0.0 -3,-0.1 0.792 67.3 149.4 68.2 23.8 -77.3 -51.0 -7.0 109 111 A I - 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