==== 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 28-SEP-04 1XKD . COMPND 2 MOLECULE: ISOCITRATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AEROPYRUM PERNIX; . AUTHOR M.KARLSTROM,R.STOKKE,I.H.STEEN,N.-K.BIRKELAND,R.LADENSTEIN . 846 4 2 1 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32758.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 601 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 76 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 7.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 4 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 . 59 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 282 33.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 2.6 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 3 0 2 2 1 1 4 0 1 2 5 4 1 0 2 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 1 8 3 1 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 . 1 2 4 1 1 2 0 0 1 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 0 1 0 0 0 0 0 0 1 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 5 A A 0 0 157 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-108.7 269.2 93.4 -129.0 2 6 A S - 0 0 85 2,-0.1 0, 0.0 0, 0.0 0, 0.0 0.722 360.0 -98.0 73.0 115.7 269.4 90.1 -130.9 3 7 A P - 0 0 20 0, 0.0 70,-0.1 0, 0.0 2,-0.1 -0.312 44.4-102.9 -65.2 148.3 266.1 89.0 -132.6 4 8 A P + 0 0 5 0, 0.0 70,-0.5 0, 0.0 3,-0.1 -0.400 32.4 176.2 -81.3 146.9 263.8 86.5 -130.8 5 9 A a S S+ 0 0 24 1,-0.2 85,-0.4 -2,-0.1 2,-0.3 0.528 73.2 43.0-111.9 -20.4 263.4 82.7 -131.6 6 10 A T S > S- 0 0 49 84,-0.1 3,-1.3 83,-0.1 4,-0.3 -0.918 82.9-114.3-131.5 155.2 261.0 82.0 -128.7 7 11 A T G > S+ 0 0 66 -2,-0.3 3,-1.5 1,-0.3 -1,-0.1 0.847 117.3 54.7 -50.3 -42.5 258.0 83.6 -127.0 8 12 A E G 3 S+ 0 0 166 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.698 103.0 56.2 -70.7 -22.3 259.9 84.2 -123.8 9 13 A E G < S+ 0 0 106 -3,-1.3 2,-0.7 2,-0.0 -1,-0.3 0.451 79.8 117.9 -85.7 -3.1 262.6 86.0 -125.8 10 14 A L < + 0 0 32 -3,-1.5 -3,-0.0 -4,-0.3 81,-0.0 -0.567 31.5 150.4 -76.2 110.0 259.9 88.5 -127.1 11 15 A S - 0 0 88 -2,-0.7 -3,-0.0 3,-0.0 83,-0.0 -0.906 41.2-133.9-145.9 107.2 260.7 92.0 -125.9 12 16 A P - 0 0 44 0, 0.0 3,-0.1 0, 0.0 59,-0.1 -0.293 45.8 -89.2 -59.8 150.0 259.8 95.1 -127.8 13 17 A P > - 0 0 26 0, 0.0 3,-1.5 0, 0.0 56,-0.1 -0.149 46.0 -87.4 -74.4 157.2 262.8 97.5 -128.0 14 18 A P T 3 S+ 0 0 123 0, 0.0 3,-0.1 0, 0.0 -3,-0.0 -0.275 110.2 24.5 -60.8 140.8 263.7 100.2 -125.4 15 19 A G T 3 S+ 0 0 50 1,-0.3 2,-0.2 -3,-0.1 54,-0.0 0.252 100.0 111.9 91.1 -10.8 262.1 103.6 -126.0 16 20 A G < - 0 0 23 -3,-1.5 2,-0.4 54,-0.1 -1,-0.3 -0.645 51.2-152.1-102.2 153.8 259.1 102.3 -127.9 17 21 A S B -a 32 0A 46 14,-2.5 16,-2.3 -2,-0.2 52,-0.2 -0.977 27.7-110.6-123.1 140.9 255.4 102.0 -127.3 18 22 A L - 0 0 59 -2,-0.4 2,-0.3 14,-0.2 80,-0.1 -0.354 27.5-117.2 -66.9 135.2 253.1 99.4 -128.7 19 23 A V - 0 0 3 79,-0.5 2,-0.3 14,-0.4 9,-0.2 -0.603 38.7-142.3 -66.0 133.7 250.5 100.3 -131.3 20 24 A E E -B 27 0B 96 7,-2.6 7,-2.9 -2,-0.3 2,-0.4 -0.770 20.9-168.3-106.3 150.0 247.1 99.6 -129.7 21 25 A Y E +B 26 0B 82 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.848 26.8 146.7-135.5 98.7 244.0 98.2 -131.2 22 26 A S E > -B 25 0B 89 3,-1.5 3,-1.6 -2,-0.4 2,-0.2 -0.978 67.1 -4.9-133.7 145.6 240.9 98.4 -128.9 23 27 A G T 3 S- 0 0 74 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 -0.560 126.2 -50.0 61.5-138.6 237.4 99.0 -130.0 24 28 A G T 3 S+ 0 0 70 -2,-0.2 2,-0.4 2,-0.0 -1,-0.2 -0.009 115.0 113.2-107.1 27.1 237.7 99.5 -133.8 25 29 A S E < -B 22 0B 84 -3,-1.6 -3,-1.5 2,-0.0 2,-0.5 -0.861 56.8-150.6-114.9 131.2 240.4 102.1 -133.1 26 30 A L E -B 21 0B 45 -2,-0.4 2,-0.6 -5,-0.2 -5,-0.2 -0.863 13.9-162.1 -94.0 123.4 244.1 102.1 -133.9 27 31 A R E -B 20 0B 110 -7,-2.9 -7,-2.6 -2,-0.5 -2,-0.0 -0.938 6.5-172.6-113.0 113.5 246.1 104.1 -131.4 28 32 A V - 0 0 31 -2,-0.6 -9,-0.1 -9,-0.2 -10,-0.1 -0.926 10.9-150.3-111.0 113.3 249.5 105.0 -132.7 29 33 A P - 0 0 10 0, 0.0 -10,-0.0 0, 0.0 -12,-0.0 -0.201 29.3-106.1 -75.0 172.3 251.9 106.7 -130.2 30 34 A D S S+ 0 0 84 1,-0.3 37,-2.4 36,-0.1 -14,-0.0 0.670 120.4 42.2 -71.9 -21.6 254.6 109.2 -131.2 31 35 A N S S- 0 0 51 35,-0.2 -14,-2.5 -13,-0.1 -1,-0.3 -0.493 89.5-178.2-120.9 58.9 257.3 106.5 -130.5 32 36 A P B -a 17 0A 0 0, 0.0 37,-3.0 0, 0.0 2,-0.5 -0.316 28.2-125.9 -73.2 138.1 255.6 103.5 -132.1 33 37 A V E -c 69 0C 0 -16,-2.3 2,-0.4 35,-0.2 -14,-0.4 -0.676 30.5-176.8 -71.3 123.5 257.1 99.9 -132.2 34 38 A V E -c 70 0C 0 35,-2.1 37,-2.8 -2,-0.5 67,-0.2 -0.988 17.0-140.0-124.0 122.9 257.1 98.7 -135.8 35 39 A A E -cd 71 101C 0 65,-2.1 67,-2.3 -2,-0.4 2,-0.3 -0.453 18.9-168.1 -76.4 147.3 258.3 95.2 -136.5 36 40 A F E -cd 72 102C 13 35,-2.5 37,-2.9 65,-0.2 2,-0.5 -0.996 13.4-160.2-137.6 145.8 260.5 94.5 -139.4 37 41 A I E -cd 73 103C 1 65,-2.2 67,-2.2 -2,-0.3 37,-0.1 -0.981 8.3-156.8-121.0 117.3 261.6 91.2 -141.1 38 42 A R - 0 0 70 35,-0.6 9,-0.3 -2,-0.5 8,-0.1 0.891 34.1-179.6 -60.6 -40.0 264.8 91.4 -143.3 39 43 A G - 0 0 1 36,-0.4 39,-0.3 4,-0.2 2,-0.2 -0.415 26.1 -42.2 75.2-147.7 263.7 88.3 -145.3 40 44 A D S > S- 0 0 3 65,-2.8 3,-3.1 -2,-0.1 2,-0.1 -0.697 93.2 -2.5-124.0 170.0 265.6 86.7 -148.2 41 45 A G T 3 S- 0 0 25 1,-0.3 4,-0.3 -2,-0.2 303,-0.2 -0.334 136.8 -3.0 54.9-119.6 267.6 87.5 -151.3 42 46 A V T 3> S+ 0 0 0 296,-1.9 4,-2.2 1,-0.2 5,-0.3 0.511 110.9 102.4 -80.6 -4.4 267.5 91.2 -151.8 43 47 A G H <> S+ 0 0 0 -3,-3.1 4,-3.0 1,-0.2 5,-0.3 0.889 77.4 48.6 -45.5 -57.6 265.3 91.5 -148.7 44 48 A P H > S+ 0 0 31 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.913 113.2 49.3 -53.1 -44.1 268.0 92.7 -146.2 45 49 A E H > S+ 0 0 25 -4,-0.3 4,-1.7 -3,-0.3 -2,-0.2 0.920 116.4 39.4 -63.1 -46.2 269.2 95.3 -148.7 46 50 A V H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.860 116.2 50.5 -78.3 -31.4 265.8 96.9 -149.5 47 51 A V H X S+ 0 0 0 -4,-3.0 4,-2.5 -5,-0.3 5,-0.2 0.951 110.4 50.9 -66.7 -46.6 264.5 96.6 -145.9 48 52 A E H X S+ 0 0 105 -4,-2.4 4,-1.6 -5,-0.3 -2,-0.2 0.877 111.4 47.5 -53.0 -46.2 267.7 98.3 -144.7 49 53 A S H X S+ 0 0 4 -4,-1.7 4,-2.4 2,-0.2 5,-0.2 0.909 110.0 52.9 -64.9 -44.3 267.2 101.1 -147.2 50 54 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.883 107.1 51.7 -61.8 -39.5 263.5 101.5 -146.3 51 55 A L H X S+ 0 0 20 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.925 112.9 46.0 -61.3 -43.7 264.3 101.9 -142.5 52 56 A K H X S+ 0 0 118 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.858 114.9 45.1 -67.7 -41.4 266.9 104.6 -143.3 53 57 A V H X S+ 0 0 1 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.922 115.0 47.8 -70.8 -41.6 264.6 106.5 -145.7 54 58 A V H X S+ 0 0 0 -4,-2.4 4,-3.1 -5,-0.2 -2,-0.2 0.929 110.7 51.0 -67.9 -45.0 261.6 106.3 -143.4 55 59 A D H X S+ 0 0 62 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.898 110.9 48.4 -57.9 -43.7 263.6 107.5 -140.4 56 60 A A H X S+ 0 0 14 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.948 112.2 51.3 -64.2 -39.9 265.0 110.5 -142.2 57 61 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 5,-0.3 0.941 110.7 45.8 -60.6 -51.4 261.5 111.3 -143.4 58 62 A V H X S+ 0 0 3 -4,-3.1 4,-2.1 1,-0.2 6,-0.3 0.908 112.9 50.1 -63.9 -39.0 259.9 111.1 -139.9 59 63 A K H X S+ 0 0 154 -4,-2.2 4,-1.2 -5,-0.2 5,-0.3 0.912 112.7 48.4 -59.9 -44.1 262.7 113.2 -138.4 60 64 A K H < S+ 0 0 62 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.918 118.7 35.8 -64.7 -44.6 262.3 115.8 -141.1 61 65 A V H < S+ 0 0 22 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.770 128.0 33.5 -86.7 -23.4 258.5 116.2 -141.0 62 66 A Y H >< S- 0 0 25 -4,-2.1 3,-2.4 -5,-0.3 -1,-0.2 0.364 93.8-137.1-114.6 2.3 257.9 115.8 -137.2 63 67 A G T 3< S- 0 0 63 -4,-1.2 -4,-0.2 1,-0.3 -3,-0.1 0.833 72.4 -46.6 44.2 50.0 261.1 117.4 -136.0 64 68 A G T 3 S+ 0 0 61 2,-0.3 -1,-0.3 -5,-0.3 -5,-0.1 0.466 114.9 109.2 72.5 2.9 261.9 114.8 -133.3 65 69 A S S < S+ 0 0 88 -3,-2.4 2,-0.3 -7,-0.2 -2,-0.1 0.770 86.1 34.0 -71.3 -27.1 258.3 114.8 -132.0 66 70 A R + 0 0 58 -8,-0.2 -2,-0.3 -4,-0.1 2,-0.2 -0.890 63.3 167.1-131.1 154.3 258.0 111.3 -133.5 67 71 A R - 0 0 145 -37,-2.4 2,-0.3 -2,-0.3 -12,-0.1 -0.781 30.2-126.6-170.8 124.8 260.3 108.4 -134.1 68 72 A I - 0 0 3 -2,-0.2 2,-0.8 -37,-0.2 -35,-0.2 -0.568 15.3-146.8 -77.1 135.1 259.7 104.7 -135.1 69 73 A V E -c 33 0C 8 -37,-3.0 -35,-2.1 -2,-0.3 2,-0.2 -0.890 20.2-145.2-103.0 100.1 261.2 102.1 -132.8 70 74 A W E -c 34 0C 35 -2,-0.8 2,-0.5 -37,-0.2 -35,-0.2 -0.449 11.8-162.9 -71.0 134.9 262.1 99.3 -135.2 71 75 A W E -c 35 0C 15 -37,-2.8 -35,-2.5 -2,-0.2 2,-0.4 -0.944 13.4-138.9-124.5 110.9 261.7 95.8 -133.8 72 76 A E E +c 36 0C 38 -2,-0.5 2,-0.3 -37,-0.2 -35,-0.2 -0.523 23.9 175.2 -76.4 126.0 263.5 93.0 -135.7 73 77 A L E -c 37 0C 0 -37,-2.9 -35,-0.6 -2,-0.4 2,-0.4 -0.871 23.1-126.0-120.4 159.5 261.8 89.7 -136.2 74 78 A L + 0 0 6 -70,-0.5 2,-0.3 -2,-0.3 17,-0.1 -0.881 33.6 152.2-112.5 138.1 263.1 86.7 -138.2 75 79 A A + 0 0 1 -2,-0.4 3,-0.4 12,-0.1 -36,-0.4 -0.933 56.2 7.4-153.9 140.3 261.6 84.7 -141.0 76 80 A G S > S- 0 0 0 10,-3.0 4,-2.3 -2,-0.3 3,-0.4 -0.685 122.3 -4.5 92.7-145.0 263.3 82.8 -143.8 77 81 A H H > S+ 0 0 46 -2,-0.3 4,-2.5 1,-0.3 -1,-0.2 0.798 135.3 49.6 -63.1 -33.4 267.1 82.3 -144.1 78 82 A L H > S+ 0 0 42 -3,-0.4 4,-2.5 -39,-0.3 5,-0.3 0.863 110.1 51.4 -70.6 -35.9 268.0 84.4 -141.0 79 83 A A H >>S+ 0 0 0 -3,-0.4 4,-3.2 7,-0.2 5,-0.9 0.917 111.8 47.9 -64.7 -41.2 265.4 82.5 -139.0 80 84 A R H X5S+ 0 0 125 -4,-2.3 4,-1.6 4,-0.2 -2,-0.2 0.970 113.3 47.6 -58.3 -54.4 266.9 79.2 -140.1 81 85 A E H <5S+ 0 0 133 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.906 126.1 27.6 -55.0 -46.9 270.4 80.5 -139.3 82 86 A K H <5S+ 0 0 122 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.869 135.9 21.8 -86.5 -37.6 269.5 81.8 -135.8 83 87 A a H <5S- 0 0 32 -4,-3.2 -3,-0.2 -5,-0.3 -2,-0.2 0.622 92.6-118.7-113.9 -21.0 266.5 79.7 -134.7 84 88 A G S <> - 0 0 0 0, 0.0 3,-1.2 0, 0.0 4,-1.1 -0.378 24.2-127.1 -60.7 143.2 259.2 80.8 -135.6 89 93 A K H 3> S+ 0 0 139 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.840 110.0 66.6 -56.9 -33.9 255.9 81.1 -133.8 90 94 A A H 3> S+ 0 0 2 -85,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.775 95.2 55.1 -57.5 -32.6 257.5 84.0 -131.9 91 95 A T H <> S+ 0 0 0 -3,-1.2 4,-2.2 2,-0.2 -1,-0.2 0.913 110.7 44.9 -67.6 -45.0 257.7 86.0 -135.2 92 96 A L H X S+ 0 0 16 -4,-1.1 4,-2.4 2,-0.2 -2,-0.2 0.919 114.8 47.6 -60.2 -48.4 253.9 85.5 -135.6 93 97 A E H X S+ 0 0 64 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.857 109.6 55.6 -63.4 -36.5 253.3 86.4 -132.0 94 98 A G H X S+ 0 0 0 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.913 107.9 46.4 -62.1 -45.5 255.6 89.4 -132.4 95 99 A I H X S+ 0 0 0 -4,-2.2 4,-3.3 2,-0.2 -2,-0.2 0.943 110.6 53.7 -62.2 -45.9 253.6 90.8 -135.3 96 100 A R H < S+ 0 0 109 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.848 112.7 44.4 -55.7 -38.2 250.3 90.2 -133.4 97 101 A L H < S+ 0 0 77 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.926 118.9 41.2 -72.1 -45.0 251.8 92.2 -130.5 98 102 A A H < S- 0 0 0 -4,-2.6 -79,-0.5 -5,-0.1 -2,-0.2 0.794 84.9-156.9 -74.8 -31.4 253.1 95.0 -132.7 99 103 A R S < S+ 0 0 44 -4,-3.3 231,-2.6 -5,-0.2 2,-0.4 0.061 71.7 66.4 75.3 -26.7 250.1 95.2 -135.0 100 104 A V E + e 0 330C 0 -67,-0.3 -65,-2.1 229,-0.2 2,-0.3 -0.991 60.9 168.5-131.0 133.8 252.3 96.8 -137.8 101 105 A A E -de 35 331C 0 229,-1.7 231,-2.8 -2,-0.4 2,-0.5 -0.997 24.1-153.5-147.9 140.0 255.2 95.1 -139.6 102 106 A L E -de 36 332C 0 -67,-2.3 -65,-2.2 -2,-0.3 2,-0.3 -0.948 27.0-177.6-106.2 128.0 257.4 95.8 -142.7 103 107 A K E -d 37 0C 0 229,-2.6 -65,-0.2 -2,-0.5 3,-0.1 -0.963 22.0-134.5-127.6 153.9 258.8 92.7 -144.3 104 108 A G - 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