==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 30-APR-97 1AI3 . 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) . 19507.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 282 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 7.2 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 . 30 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 7.7 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 3 0 2 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 PARALLEL BRIDGES PER LADDER . 0 3 2 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 1 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 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 0 128 0, 0.0 75,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -51.6 -93.9 -38.8 9.6 2 4 A K + 0 0 118 2,-0.0 2,-0.3 0, 0.0 74,-0.0 0.536 360.0 98.2-100.0 0.8 -96.5 -41.2 8.1 3 5 A V - 0 0 26 61,-0.0 2,-0.7 64,-0.0 63,-0.1 -0.657 64.1-144.8 -84.4 142.3 -96.5 -43.8 10.8 4 6 A V - 0 0 117 61,-0.4 61,-0.2 -2,-0.3 -2,-0.0 -0.907 7.1-142.9-110.3 112.0 -99.2 -43.6 13.4 5 7 A V - 0 0 78 -2,-0.7 59,-0.1 1,-0.1 58,-0.1 -0.609 34.0-103.0 -71.2 129.5 -98.4 -44.5 16.9 6 8 A P - 0 0 26 0, 0.0 -1,-0.1 0, 0.0 56,-0.1 -0.222 20.1-143.4 -52.4 128.1 -101.3 -46.3 18.6 7 9 A A S S+ 0 0 96 1,-0.1 2,-0.5 -3,-0.0 -2,-0.0 0.955 93.5 43.0 -59.6 -49.3 -103.2 -44.1 21.0 8 10 A Q S S+ 0 0 156 2,-0.0 2,-0.2 -3,-0.0 -1,-0.1 -0.825 94.6 73.6 -96.3 134.2 -103.7 -47.0 23.3 9 11 A G - 0 0 30 -2,-0.5 2,-0.4 17,-0.1 52,-0.1 -0.599 60.3-122.4 140.8 155.3 -100.7 -49.2 23.8 10 12 A K B -a 25 0A 122 14,-3.0 16,-1.9 -2,-0.2 52,-0.1 -0.976 25.7-104.9-136.6 148.8 -97.3 -49.3 25.6 11 13 A K - 0 0 83 -2,-0.4 2,-0.3 14,-0.2 82,-0.1 -0.410 28.7-127.0 -73.6 137.6 -93.7 -49.7 24.6 12 14 A I - 0 0 0 81,-0.4 2,-0.3 14,-0.4 9,-0.2 -0.579 32.8-160.1 -75.1 142.4 -91.9 -53.0 25.3 13 15 A T E -B 20 0B 34 7,-2.0 7,-3.3 -2,-0.3 2,-0.6 -0.845 15.6-128.5-125.5 160.9 -88.6 -52.3 27.2 14 16 A L E +B 19 0B 32 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.936 31.9 166.9-109.6 119.6 -85.4 -54.2 27.8 15 17 A Q - 0 0 104 3,-2.9 -2,-0.0 -2,-0.6 0, 0.0 -0.874 66.2 -7.3-136.8 127.7 -84.2 -54.6 31.4 16 18 A N S S- 0 0 164 -2,-0.4 -1,-0.1 1,-0.2 3,-0.1 0.872 125.7 -59.4 62.3 41.3 -81.5 -56.8 32.7 17 19 A G S S+ 0 0 76 1,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.728 120.9 109.1 61.4 16.8 -81.1 -58.6 29.4 18 20 A K S S- 0 0 146 2,-0.0 -3,-2.9 0, 0.0 2,-0.2 -0.979 72.2-117.1-130.1 135.7 -84.8 -59.4 29.8 19 21 A L E -B 14 0B 27 -2,-0.4 2,-0.8 -5,-0.2 -5,-0.2 -0.453 16.4-156.4 -72.2 134.0 -87.8 -58.2 27.9 20 22 A N E -B 13 0B 88 -7,-3.3 -7,-2.0 -2,-0.2 -1,-0.1 -0.863 17.5-173.4-108.0 98.3 -90.5 -56.3 29.9 21 23 A V - 0 0 29 -2,-0.8 -9,-0.1 344,-0.2 -10,-0.1 -0.835 13.7-142.8-102.0 122.2 -93.7 -56.6 27.9 22 24 A P - 0 0 19 0, 0.0 -12,-0.1 0, 0.0 -10,-0.0 -0.211 27.8-112.6 -65.7 162.2 -96.8 -54.7 28.9 23 25 A E S S+ 0 0 94 1,-0.3 37,-2.8 36,-0.1 -2,-0.0 0.707 119.3 44.1 -71.5 -14.9 -100.2 -56.3 28.5 24 26 A N S S+ 0 0 68 35,-0.2 -14,-3.0 37,-0.1 -1,-0.3 -0.465 85.9 175.1-123.8 57.1 -100.9 -53.8 25.8 25 27 A P B -a 10 0A 0 0, 0.0 37,-2.9 0, 0.0 2,-0.6 -0.301 29.7-128.5 -69.3 140.8 -97.6 -53.8 23.8 26 28 A I E -c 62 0C 6 -16,-1.9 -14,-0.4 35,-0.2 69,-0.3 -0.793 26.5-167.5 -88.8 122.8 -97.2 -51.9 20.7 27 29 A I E -c 63 0C 0 35,-1.2 37,-2.3 -2,-0.6 69,-0.2 -0.923 11.9-143.4-119.1 116.6 -95.9 -54.1 17.9 28 30 A P E -c 64 0C 0 0, 0.0 69,-1.8 0, 0.0 2,-0.4 -0.395 24.2-174.3 -65.8 140.2 -94.5 -52.6 14.6 29 31 A Y E -cd 65 97C 34 35,-2.2 37,-2.1 67,-0.2 2,-0.5 -0.997 21.0-146.2-144.4 142.7 -95.3 -54.7 11.5 30 32 A I E -cd 66 98C 4 67,-1.8 69,-1.2 -2,-0.4 37,-0.1 -0.877 10.4-148.7-107.1 123.4 -94.4 -54.6 7.9 31 33 A E - 0 0 48 35,-0.5 9,-0.3 -2,-0.5 -1,-0.2 0.928 37.1-142.0 -55.4 -44.8 -97.0 -55.7 5.4 32 34 A G - 0 0 7 36,-0.3 2,-0.2 67,-0.2 69,-0.2 0.053 17.8 -77.9 96.1 150.1 -94.5 -57.0 2.9 33 35 A D S > S- 0 0 6 67,-2.6 3,-0.7 66,-0.2 2,-0.4 -0.567 93.5 -1.3 -78.4 171.5 -94.5 -56.9 -0.9 34 36 A G T > S+ 0 0 17 -2,-0.2 3,-1.9 1,-0.2 4,-0.2 -0.669 140.2 10.2 54.0-127.2 -96.5 -59.2 -3.1 35 37 A I T >> S+ 0 0 2 304,-2.8 4,-2.6 -2,-0.4 3,-1.9 0.527 105.0 94.4 -64.6 -1.2 -98.6 -61.7 -1.1 36 38 A G H <> S+ 0 0 0 -3,-0.7 4,-1.9 1,-0.3 -1,-0.3 0.851 78.8 61.7 -59.0 -27.7 -97.7 -59.8 2.0 37 39 A V H <4 S+ 0 0 61 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.741 111.5 37.8 -68.8 -20.7 -101.0 -58.0 1.4 38 40 A D H <> S+ 0 0 13 -3,-1.9 4,-0.8 -4,-0.2 -2,-0.2 0.795 120.0 41.0 -94.7 -49.3 -102.7 -61.4 1.8 39 41 A V H X S+ 0 0 0 -4,-2.6 4,-2.2 2,-0.1 -3,-0.2 0.821 107.1 59.6 -71.3 -34.0 -100.8 -63.1 4.5 40 42 A T H X S+ 0 0 3 -4,-1.9 4,-2.9 -5,-0.4 5,-0.2 0.928 104.0 48.1 -68.9 -44.1 -100.3 -60.2 6.9 41 43 A P H > S+ 0 0 61 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.915 113.2 50.5 -57.3 -38.9 -104.1 -59.4 7.5 42 44 A A H X S+ 0 0 9 -4,-0.8 4,-2.3 2,-0.2 -2,-0.2 0.904 110.3 50.2 -65.5 -37.9 -104.6 -63.1 8.1 43 45 A M H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 5,-0.3 0.960 107.3 53.3 -66.0 -42.1 -101.7 -63.1 10.6 44 46 A L H X S+ 0 0 30 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.913 111.7 45.4 -57.7 -46.4 -103.1 -60.1 12.4 45 47 A K H X S+ 0 0 110 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.895 113.1 49.5 -68.0 -38.1 -106.4 -61.8 12.9 46 48 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.947 112.5 46.7 -68.0 -43.5 -104.9 -65.1 14.0 47 49 A V H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 5,-0.3 0.950 112.0 50.5 -62.7 -47.5 -102.6 -63.5 16.5 48 50 A D H X S+ 0 0 50 -4,-2.4 4,-2.5 -5,-0.3 -1,-0.2 0.875 110.8 49.9 -56.5 -39.4 -105.4 -61.3 18.0 49 51 A A H X S+ 0 0 24 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.893 111.1 48.4 -67.3 -40.0 -107.6 -64.3 18.3 50 52 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.918 113.7 47.0 -65.9 -41.2 -104.9 -66.3 20.1 51 53 A V H X S+ 0 0 2 -4,-2.9 4,-2.2 2,-0.2 6,-0.5 0.927 113.1 49.0 -66.0 -42.8 -104.2 -63.5 22.4 52 54 A E H X>S+ 0 0 106 -4,-2.5 4,-0.9 -5,-0.3 5,-0.8 0.940 115.2 43.8 -61.7 -45.3 -107.8 -62.9 23.2 53 55 A K H <5S+ 0 0 103 -4,-2.6 3,-0.3 1,-0.2 -2,-0.2 0.911 115.2 47.8 -65.9 -44.8 -108.4 -66.6 23.8 54 56 A A H <5S+ 0 0 28 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.878 123.5 27.9 -70.1 -38.5 -105.3 -67.2 25.9 55 57 A Y H ><5S- 0 0 21 -4,-2.2 3,-1.9 -5,-0.2 -1,-0.2 0.343 100.0-121.3-111.7 17.0 -105.6 -64.2 28.3 56 58 A K T 3<5S- 0 0 168 -4,-0.9 -3,-0.2 -3,-0.3 -4,-0.1 0.819 75.3 -51.4 56.2 33.6 -109.4 -63.7 28.3 57 59 A G T 3 S- 0 0 0 12,-3.5 4,-1.4 -2,-0.3 3,-0.3 -0.535 119.6 -12.5 88.5-155.9 -90.1 -52.2 0.3 70 72 A E H > S+ 0 0 95 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.850 134.8 52.9 -52.9 -48.4 -92.6 -51.1 -2.4 71 73 A K H > S+ 0 0 57 -3,-0.5 4,-1.7 1,-0.2 3,-0.4 0.925 105.0 57.6 -61.5 -27.2 -95.2 -49.8 -0.0 72 74 A S H >>S+ 0 0 0 -3,-0.3 4,-3.4 1,-0.3 5,-0.6 0.858 103.9 51.7 -66.0 -41.5 -92.5 -47.6 1.5 73 75 A T H X5S+ 0 0 35 -4,-1.4 4,-0.7 1,-0.2 -1,-0.3 0.769 111.5 47.2 -59.9 -38.6 -91.8 -46.1 -1.9 74 76 A Q H <5S+ 0 0 157 -4,-1.4 -2,-0.2 -3,-0.4 -1,-0.2 0.701 120.2 38.8 -79.5 -18.0 -95.5 -45.3 -2.2 75 77 A V H <5S+ 0 0 27 -4,-1.7 -2,-0.2 5,-0.2 -3,-0.2 0.874 132.2 21.2 -93.7 -44.6 -95.7 -43.9 1.3 76 78 A Y H <5S- 0 0 51 -4,-3.4 -3,-0.2 4,-0.3 2,-0.2 0.614 114.8 -93.3-100.4 -18.2 -92.4 -42.0 1.5 77 79 A G ><< - 0 0 27 -4,-0.7 3,-2.4 -5,-0.6 -1,-0.3 -0.487 56.5 -31.3 126.5 162.6 -91.4 -41.4 -2.1 78 80 A Q T 3 S+ 0 0 167 1,-0.3 -1,-0.2 -2,-0.2 -5,-0.1 0.705 127.4 12.1 -22.2 -78.1 -89.5 -42.6 -5.2 79 81 A D T 3 S+ 0 0 130 -3,-0.1 2,-1.3 1,-0.1 -1,-0.3 0.069 87.0 122.4-109.8 37.7 -86.4 -44.4 -3.8 80 82 A V < + 0 0 47 -3,-2.4 -4,-0.3 1,-0.2 -3,-0.2 -0.763 20.9 147.9 -89.4 82.9 -87.3 -44.8 -0.2 81 83 A W S S+ 0 0 44 -2,-1.3 -12,-3.5 1,-0.3 -9,-0.2 0.714 76.7 19.5 -88.2 -25.7 -87.1 -48.5 0.1 82 84 A L S S- 0 0 39 -3,-0.3 -1,-0.3 -14,-0.2 -14,-0.1 -0.817 79.6-154.5-146.8 85.1 -86.0 -48.5 3.7 83 85 A P >> - 0 0 13 0, 0.0 4,-1.1 0, 0.0 3,-1.0 -0.442 22.6-127.1 -58.7 140.6 -86.7 -45.3 5.6 84 86 A A H 3> S+ 0 0 68 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.877 108.7 67.4 -58.9 -31.0 -84.4 -44.6 8.6 85 87 A E H 3> S+ 0 0 74 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.839 92.3 58.4 -57.5 -38.7 -87.6 -44.2 10.6 86 88 A T H <> S+ 0 0 2 -3,-1.0 4,-1.2 2,-0.2 -1,-0.2 0.950 107.0 47.1 -56.2 -45.1 -88.3 -47.9 10.2 87 89 A L H >X S+ 0 0 11 -4,-1.1 4,-2.3 1,-0.2 3,-0.7 0.944 112.5 49.3 -64.1 -42.5 -85.1 -48.8 11.8 88 90 A D H 3X S+ 0 0 76 -4,-2.3 4,-2.6 1,-0.3 -1,-0.2 0.850 109.9 52.1 -62.6 -37.9 -85.6 -46.4 14.6 89 91 A L H 3X S+ 0 0 18 -4,-2.6 4,-1.4 2,-0.2 -1,-0.3 0.614 108.1 49.5 -70.5 -35.5 -89.1 -47.7 15.2 90 92 A I H - 0 0 46 -2,-0.2 4,-1.9 1,-0.1 -1,-0.2 0.147 39.9-156.2 -33.6 123.9 -80.8 -56.9 -0.0 112 114 A L H > S+ 0 0 7 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.854 94.7 55.7 -72.8 -34.2 -83.3 -55.1 2.2 113 115 A N H > S+ 0 0 34 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.944 110.9 44.1 -63.4 -44.1 -83.7 -58.2 4.4 114 116 A V H > S+ 0 0 23 2,-0.2 4,-3.1 1,-0.2 5,-0.3 0.886 108.6 58.1 -67.7 -36.2 -80.0 -58.3 5.0 115 117 A A H X S+ 0 0 18 -4,-1.9 4,-2.3 1,-0.2 5,-0.3 0.931 107.3 48.1 -59.5 -42.9 -79.8 -54.6 5.6 116 118 A L H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.936 112.9 47.7 -59.9 -48.2 -82.4 -55.0 8.4 117 119 A R H <>S+ 0 0 13 -4,-2.0 5,-2.4 1,-0.2 4,-0.3 0.931 115.9 42.6 -61.2 -48.2 -80.5 -57.8 9.9 118 120 A Q H <5S+ 0 0 66 -4,-3.1 3,-0.3 3,-0.2 -1,-0.2 0.841 114.9 46.8 -72.3 -40.9 -77.1 -56.1 9.8 119 121 A E H <5S+ 0 0 103 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.900 119.5 40.5 -78.0 -15.0 -78.1 -52.6 10.9 120 122 A L T <5S- 0 0 14 -4,-1.8 210,-0.4 -5,-0.3 209,-0.3 0.459 109.5-131.4 -99.0 4.1 -80.1 -53.9 13.8 121 123 A D T 5 + 0 0 65 -3,-0.3 2,-0.7 -4,-0.3 207,-0.5 0.946 41.0 169.5 37.3 57.8 -77.4 -56.4 14.4 122 124 A L < + 0 0 0 -5,-2.4 205,-0.3 31,-0.2 204,-0.2 -0.773 2.8 173.4 -84.8 72.5 -79.7 -59.3 14.6 123 125 A Y + 0 0 12 -2,-0.7 30,-2.0 -3,-0.1 2,-0.7 0.445 53.2 80.0 -67.2 -4.4 -76.9 -61.8 14.4 124 126 A I E -FG 152 326D 11 202,-1.8 202,-2.9 28,-0.2 2,-0.9 -0.902 55.6-171.6-108.7 117.9 -79.2 -64.8 15.1 125 127 A C E -FG 151 325D 0 26,-2.3 26,-2.8 -2,-0.7 2,-0.7 -0.859 16.3-164.6 -99.8 104.1 -81.2 -66.2 12.2 126 128 A L E +FG 150 324D 16 198,-2.8 198,-1.6 -2,-0.9 24,-0.2 -0.779 15.8 171.2 -99.1 115.9 -83.5 -68.7 13.9 127 129 A R E -F 149 0D 18 22,-2.3 22,-2.5 -2,-0.7 2,-0.4 -0.820 12.8-165.5-123.0 93.4 -85.3 -71.2 11.7 128 130 A P E -F 148 0D 30 0, 0.0 2,-0.5 0, 0.0 20,-0.2 -0.614 12.7-169.1 -70.6 127.5 -87.2 -74.0 13.6 129 131 A V E +F 147 0D 8 18,-1.4 18,-2.5 -2,-0.4 2,-0.3 -0.906 20.0 139.3-128.9 112.7 -88.0 -76.8 11.2 130 132 A R E -F 146 0D 73 -2,-0.5 2,-0.4 16,-0.2 16,-0.2 -0.960 48.6 -94.9-145.7 164.2 -90.4 -79.6 12.0 131 133 A Y - 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