==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DEHYDROGENASE INHIBITOR 20-NOV-08 2KB4 . COMPND 2 MOLECULE: OXOGLUTARATE DEHYDROGENASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: CORYNEBACTERIUM GLUTAMICUM; . AUTHOR P.BARTHE,C.ROUMESTAND,M.CANOVA,C.HURARD,V.MOLLE,M.COHEN-GONS . 143 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10707.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 85 59.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 27.3 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 . 3 2.1 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 . 34 23.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 1 0.7 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+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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 1 2 3 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 1 A M 0 0 182 0, 0.0 4,-0.3 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 90.4 -63.7 -9.6 -31.9 2 2 A S + 0 0 111 3,-0.1 4,-0.5 2,-0.1 2,-0.2 0.853 360.0 61.4 -73.3 -34.9 -61.4 -12.5 -31.7 3 3 A D S S+ 0 0 121 1,-0.1 2,-1.6 2,-0.1 4,-0.1 -0.599 111.8 8.3 -93.0 152.5 -58.4 -10.5 -33.0 4 4 A N S > S+ 0 0 143 -2,-0.2 3,-0.9 1,-0.2 -1,-0.1 -0.056 114.8 75.4 73.1 -34.6 -56.9 -7.5 -31.2 5 5 A N T 3 S+ 0 0 104 -2,-1.6 -1,-0.2 -4,-0.3 -2,-0.1 0.762 91.1 55.8 -75.7 -23.4 -59.1 -8.0 -28.2 6 6 A G T 3 S+ 0 0 62 -4,-0.5 -1,-0.2 2,-0.1 -2,-0.1 0.021 78.4 123.9 -99.0 25.7 -56.9 -10.9 -27.1 7 7 A T < - 0 0 88 -3,-0.9 2,-0.4 -4,-0.1 -4,-0.0 -0.783 63.2-128.1 -87.3 123.5 -53.8 -8.8 -27.1 8 8 A P - 0 0 119 0, 0.0 -2,-0.1 0, 0.0 -1,-0.0 -0.597 22.3-149.6 -68.2 127.5 -51.9 -8.9 -23.7 9 9 A E - 0 0 151 -2,-0.4 2,-0.5 1,-0.0 0, 0.0 -0.829 19.4-113.2-100.9 139.1 -51.3 -5.3 -22.6 10 10 A P - 0 0 122 0, 0.0 2,-0.0 0, 0.0 -1,-0.0 -0.594 31.7-148.3 -75.5 118.0 -48.2 -4.6 -20.5 11 11 A Q S S+ 0 0 143 -2,-0.5 3,-0.1 2,-0.1 0, 0.0 -0.263 70.6 57.9 -76.8 173.7 -49.1 -3.6 -17.0 12 12 A V S S- 0 0 137 1,-0.1 2,-0.3 -2,-0.0 -1,-0.1 0.977 83.7-137.9 61.2 81.1 -47.1 -1.2 -15.0 13 13 A E - 0 0 184 2,-0.0 2,-0.6 1,-0.0 3,-0.1 -0.544 18.5-164.5 -74.7 132.3 -47.1 1.7 -17.3 14 14 A T + 0 0 92 -2,-0.3 3,-0.1 1,-0.1 -1,-0.0 -0.956 32.6 147.2-124.2 108.7 -43.9 3.5 -17.7 15 15 A T + 0 0 131 -2,-0.6 -1,-0.1 1,-0.1 2,-0.0 0.404 66.3 81.5-112.6 -3.8 -43.8 6.9 -19.3 16 16 A S S S+ 0 0 99 -3,-0.1 -1,-0.1 2,-0.0 -2,-0.0 -0.100 71.5 152.4 -92.1 35.9 -40.9 7.9 -17.1 17 17 A V - 0 0 102 -3,-0.1 2,-0.3 -2,-0.0 -2,-0.0 -0.161 27.2-165.9 -70.4 158.8 -38.7 6.1 -19.5 18 18 A F - 0 0 174 0, 0.0 2,-0.4 0, 0.0 -1,-0.0 -0.835 36.4 -78.0-136.0 170.7 -35.1 6.9 -20.1 19 19 A R - 0 0 209 -2,-0.3 2,-1.3 1,-0.1 3,-0.2 -0.608 38.6-130.1 -78.0 129.9 -32.6 6.0 -22.7 20 20 A A + 0 0 93 -2,-0.4 -1,-0.1 1,-0.2 -3,-0.0 -0.718 36.2 167.1 -79.8 97.3 -31.2 2.6 -22.3 21 21 A D - 0 0 147 -2,-1.3 -1,-0.2 2,-0.0 -2,-0.0 0.712 47.8-123.6 -81.4 -22.1 -27.6 3.3 -22.6 22 22 A L - 0 0 137 -3,-0.2 2,-0.6 1,-0.1 -2,-0.1 0.950 22.5-153.0 73.2 88.1 -26.8 -0.1 -21.3 23 23 A L - 0 0 139 1,-0.0 2,-0.8 0, 0.0 -1,-0.1 -0.810 11.2-145.0 -86.6 124.0 -24.7 0.1 -18.3 24 24 A K - 0 0 156 -2,-0.6 2,-0.2 2,-0.0 -1,-0.0 -0.837 9.8-153.7-100.5 110.1 -22.7 -3.1 -18.0 25 25 A E + 0 0 166 -2,-0.8 2,-0.3 2,-0.0 0, 0.0 -0.513 29.7 142.4 -78.8 147.4 -22.1 -4.3 -14.5 26 26 A M - 0 0 160 -2,-0.2 2,-0.3 0, 0.0 -2,-0.0 -0.933 36.8-125.1-166.8-179.2 -19.1 -6.4 -13.7 27 27 A E + 0 0 142 -2,-0.3 3,-0.1 1,-0.1 -2,-0.0 -0.974 20.9 170.1-143.4 152.5 -16.4 -7.1 -11.1 28 28 A S + 0 0 111 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.511 60.2 80.4-133.2 -30.4 -12.6 -7.1 -11.3 29 29 A S S S- 0 0 69 1,-0.1 2,-0.7 2,-0.1 -1,-0.1 -0.637 87.6-108.7 -88.9 140.2 -11.5 -7.3 -7.6 30 30 A T + 0 0 132 -2,-0.3 -1,-0.1 1,-0.1 -2,-0.0 -0.550 53.1 155.2 -67.7 106.9 -11.5 -10.7 -5.8 31 31 A G + 0 0 67 -2,-0.7 2,-0.4 2,-0.1 -1,-0.1 -0.296 5.9 146.4-136.1 51.4 -14.4 -10.3 -3.4 32 32 A T - 0 0 133 1,-0.1 3,-0.0 3,-0.0 -2,-0.0 -0.735 65.1 -92.9 -85.7 139.0 -15.7 -13.7 -2.5 33 33 A A - 0 0 89 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 -0.355 48.0-115.6 -56.5 116.0 -16.9 -13.9 1.0 34 34 A P - 0 0 68 0, 0.0 2,-0.8 0, 0.0 3,-0.2 -0.389 18.4-140.4 -64.2 115.9 -13.9 -15.1 3.1 35 35 A A S S- 0 0 87 -2,-0.3 3,-0.2 1,-0.2 5,-0.1 -0.719 82.7 -4.5 -77.9 109.0 -14.6 -18.5 4.6 36 36 A S S S- 0 0 84 -2,-0.8 2,-1.9 1,-0.2 -1,-0.2 0.926 76.7-130.8 67.7 100.1 -13.0 -18.2 8.0 37 37 A T S S+ 0 0 112 -3,-0.2 2,-0.2 4,-0.1 -1,-0.2 -0.615 76.0 79.4 -79.9 81.5 -11.2 -14.9 8.5 38 38 A G S >> S- 0 0 27 -2,-1.9 4,-2.2 -3,-0.2 3,-1.5 -0.607 101.0 -24.6-150.1-138.2 -8.0 -16.3 9.8 39 39 A A T 34 S+ 0 0 87 1,-0.3 -2,-0.1 2,-0.2 -3,-0.0 0.797 133.4 51.2 -61.1 -32.8 -4.8 -17.9 8.6 40 40 A E T 34 S+ 0 0 130 1,-0.2 -1,-0.3 -4,-0.1 -5,-0.1 0.595 108.8 51.9 -82.2 -12.6 -6.5 -19.2 5.4 41 41 A N T <4 S+ 0 0 45 -3,-1.5 -2,-0.2 -5,-0.1 -1,-0.2 0.885 103.2 67.2 -83.8 -45.8 -7.8 -15.8 4.6 42 42 A L S < S- 0 0 56 -4,-2.2 97,-0.1 1,-0.1 2,-0.1 -0.251 89.1-111.3 -72.8 157.9 -4.5 -14.1 4.9 43 43 A P - 0 0 14 0, 0.0 2,-0.6 0, 0.0 99,-0.3 -0.283 24.4-110.4 -85.8 176.6 -1.6 -14.9 2.5 44 44 A A S S- 0 0 75 97,-1.3 2,-1.9 2,-0.1 99,-0.1 -0.922 80.0 -34.4-115.6 109.8 1.7 -16.7 3.0 45 45 A G S S+ 0 0 53 -2,-0.6 2,-0.3 50,-0.1 97,-0.1 -0.283 127.2 55.8 84.2 -55.2 4.9 -14.7 2.9 46 46 A S - 0 0 49 -2,-1.9 94,-0.3 95,-0.3 2,-0.3 -0.819 62.2-178.0-113.7 153.8 3.8 -12.2 0.3 47 47 A A E -A 63 0A 1 16,-2.5 16,-3.4 -2,-0.3 2,-0.3 -0.825 14.1-132.0-140.8 174.0 0.8 -9.9 0.3 48 48 A L E -AB 62 138A 19 90,-1.7 90,-2.7 -2,-0.3 2,-0.4 -0.923 9.3-163.2-135.3 160.1 -0.7 -7.3 -2.1 49 49 A L E -AB 61 137A 7 12,-2.7 12,-2.9 -2,-0.3 2,-0.4 -0.984 6.4-155.3-137.7 149.3 -2.1 -3.9 -2.2 50 50 A V E -AB 60 136A 31 86,-3.1 86,-3.4 -2,-0.4 2,-0.8 -0.959 20.2-128.4-121.3 141.5 -4.2 -2.0 -4.6 51 51 A V E - B 0 135A 18 8,-2.6 84,-0.3 -2,-0.4 3,-0.2 -0.849 13.8-167.4 -92.8 116.8 -4.2 1.7 -5.0 52 52 A K E S- 0 0 100 82,-1.2 83,-0.2 -2,-0.8 -1,-0.2 0.616 77.7 -33.9 -77.6 -21.8 -7.8 2.8 -4.8 53 53 A R E S+ B 0 134A 180 81,-1.7 81,-2.4 6,-0.1 -1,-0.3 -0.345 85.1 122.5 168.3 131.0 -6.4 6.1 -6.1 54 54 A G > - 0 0 13 79,-0.2 3,-0.8 -3,-0.2 27,-0.1 -0.861 61.2-112.3 175.9 152.7 -3.2 8.1 -5.5 55 55 A P T 3 S+ 0 0 66 0, 0.0 26,-0.1 0, 0.0 24,-0.1 0.549 102.8 83.7 -69.8 -9.3 -0.2 9.7 -7.2 56 56 A N T 3 S- 0 0 25 22,-0.0 23,-0.3 3,-0.0 25,-0.1 0.907 126.7 -55.6 -60.9 -42.6 1.9 7.0 -5.6 57 57 A A < - 0 0 72 -3,-0.8 3,-0.1 2,-0.1 23,-0.1 0.146 51.2-143.7-164.5 -59.0 1.1 4.5 -8.4 58 58 A G S S+ 0 0 45 1,-0.3 2,-0.2 -5,-0.0 77,-0.0 0.809 72.6 82.8 79.4 32.8 -2.6 4.1 -8.9 59 59 A A S S- 0 0 59 -6,-0.0 -8,-2.6 -10,-0.0 2,-0.4 -0.637 87.4 -77.3-144.1-164.7 -2.1 0.4 -9.7 60 60 A R E -A 50 0A 141 -10,-0.3 2,-0.3 -2,-0.2 -10,-0.2 -0.933 43.1-170.0-115.5 138.6 -1.8 -2.9 -7.9 61 61 A F E -A 49 0A 71 -12,-2.9 -12,-2.7 -2,-0.4 2,-0.4 -0.906 16.7-136.8-130.3 147.5 1.4 -3.9 -6.3 62 62 A L E -A 48 0A 106 -2,-0.3 2,-0.7 -14,-0.2 -14,-0.2 -0.892 14.8-152.6-105.1 134.5 2.8 -7.1 -4.7 63 63 A L E +A 47 0A 1 -16,-3.4 -16,-2.5 -2,-0.4 77,-0.1 -0.939 43.4 133.9-110.8 114.4 4.8 -6.9 -1.5 64 64 A D + 0 0 104 -2,-0.7 -1,-0.1 -18,-0.2 -16,-0.1 0.198 45.6 110.4-131.8 4.7 7.3 -9.6 -0.9 65 65 A Q S S- 0 0 59 -3,-0.2 29,-0.4 1,-0.1 3,-0.2 -0.721 72.2-133.6 -83.6 124.8 10.0 -7.2 0.2 66 66 A P S S+ 0 0 90 0, 0.0 28,-2.2 0, 0.0 2,-0.4 0.873 94.1 16.1 -45.8 -46.2 10.7 -7.5 3.9 67 67 A T E -F 93 0B 59 26,-0.2 2,-0.6 2,-0.0 26,-0.2 -0.977 67.4-175.3-136.4 117.5 10.5 -3.7 4.3 68 68 A T E -F 92 0B 0 24,-3.3 24,-3.2 -2,-0.4 2,-0.5 -0.956 14.5-157.4-113.4 113.3 9.0 -1.4 1.8 69 69 A T E -F 91 0B 27 -2,-0.6 9,-2.6 22,-0.2 2,-0.8 -0.789 7.0-143.1 -97.8 131.0 9.4 2.3 2.7 70 70 A A E +Fg 90 78B 0 20,-3.0 19,-2.0 -2,-0.5 20,-1.2 -0.827 47.3 120.6 -97.6 110.6 7.1 4.8 1.3 71 71 A G E - g 0 79B 1 7,-2.9 9,-3.2 -2,-0.8 10,-0.2 -0.367 58.3-125.6-136.5-143.1 8.8 8.1 0.5 72 72 A R + 0 0 93 15,-0.4 7,-0.1 7,-0.3 15,-0.1 0.214 69.1 105.7-161.2 12.2 9.3 10.1 -2.6 73 73 A H S > S- 0 0 72 14,-0.3 3,-2.3 5,-0.2 -2,-0.1 -0.609 82.7-107.3 -99.5 157.7 13.0 10.6 -2.9 74 74 A P T 3 S+ 0 0 131 0, 0.0 -1,-0.1 0, 0.0 5,-0.0 0.698 122.6 48.8 -56.5 -21.2 15.3 8.8 -5.4 75 75 A E T 3 S+ 0 0 120 3,-0.0 2,-0.2 0, 0.0 3,-0.0 0.428 90.3 102.3 -97.6 -1.7 16.7 6.7 -2.5 76 76 A S S < S- 0 0 11 -3,-2.3 -6,-0.1 1,-0.1 3,-0.1 -0.574 75.6-129.0 -83.1 146.8 13.2 5.9 -1.1 77 77 A D S S+ 0 0 79 -8,-0.2 2,-0.3 -2,-0.2 -7,-0.2 0.979 87.0 7.8 -61.3 -60.0 11.9 2.4 -1.9 78 78 A I E S-g 70 0B 32 -9,-2.6 -7,-2.9 -3,-0.0 2,-0.5 -0.877 76.5-118.4-122.8 157.9 8.5 3.4 -3.3 79 79 A F E +g 71 0B 108 -2,-0.3 -7,-0.3 -23,-0.3 3,-0.1 -0.832 38.8 162.7 -97.1 126.5 7.1 6.8 -4.1 80 80 A L + 0 0 2 -9,-3.2 2,-0.7 -2,-0.5 -1,-0.2 0.675 57.3 20.2-108.7 -90.2 4.0 7.7 -2.2 81 81 A D + 0 0 3 5,-0.2 -1,-0.3 -10,-0.2 5,-0.2 -0.775 55.9 168.5 -96.8 118.0 2.8 11.2 -2.0 82 82 A D S S+ 0 0 76 -2,-0.7 3,-0.5 -3,-0.1 -1,-0.2 0.816 76.5 44.1 -94.2 -40.2 4.0 13.4 -4.7 83 83 A V S S+ 0 0 101 1,-0.3 2,-0.3 0, 0.0 -2,-0.1 0.836 130.4 24.4 -80.7 -31.7 1.9 16.4 -4.4 84 84 A T S S- 0 0 64 2,-0.1 2,-0.3 0, 0.0 -1,-0.3 -0.640 89.8-169.8-134.0 73.7 2.3 16.6 -0.6 85 85 A V - 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