==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-JAN-11 2Y40 . COMPND 2 MOLECULE: 3-ISOPROPYLMALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR E.GRACZER,A.MERLIN,R.K.SINGH,K.MANIKANDAN,P.ZAVODSKY,M.S.WEI . 692 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26191.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 517 74.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 61 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 56 8.1 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 . 2 0.3 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 . 40 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 248 35.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.7 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 2 0 0 2 1 1 3 2 3 2 2 0 1 3 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 1 6 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 0 4 0 0 2 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 . 0 0 1 0 0 0 0 0 2 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 34 0, 0.0 34,-2.5 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 90.0 7.1 -8.4 -41.3 2 2 A K E -a 35 0A 98 32,-0.2 63,-2.3 61,-0.1 64,-1.2 -0.862 360.0-176.9-102.8 121.5 8.7 -7.1 -38.0 3 3 A V E -ab 36 66A 2 32,-2.1 34,-1.6 -2,-0.6 2,-0.6 -0.950 21.0-150.1-121.5 131.0 9.5 -9.8 -35.4 4 4 A A E -ab 37 67A 1 62,-2.4 64,-2.3 -2,-0.4 2,-0.5 -0.937 23.2-152.0 -99.3 124.1 10.9 -9.4 -31.9 5 5 A V E -ab 38 68A 2 32,-3.2 34,-3.0 -2,-0.6 64,-0.2 -0.909 17.3-176.5-107.6 116.2 12.9 -12.6 -31.1 6 6 A L E + b 0 69A 0 62,-2.5 64,-2.8 -2,-0.5 32,-0.1 -0.883 3.1 178.7-112.8 89.6 13.2 -13.7 -27.6 7 7 A P E + 0 0 23 0, 0.0 64,-0.5 0, 0.0 -1,-0.2 0.866 21.1 178.4 -59.8 -42.6 15.6 -16.8 -27.7 8 8 A G E - b 0 71A 10 31,-0.4 64,-0.2 4,-0.2 2,-0.1 -0.408 32.3 -20.6 75.9-144.4 15.6 -17.4 -23.9 9 9 A D S > S- 0 0 6 62,-1.5 3,-2.3 -2,-0.1 62,-0.4 -0.449 99.8 -9.8-102.3 170.0 17.4 -20.2 -22.1 10 10 A G T 3 S- 0 0 31 1,-0.3 4,-0.3 2,-0.1 266,-0.2 -0.237 132.0 -4.8 49.8-115.6 18.8 -23.7 -22.9 11 11 A I T >> S+ 0 0 10 264,-1.8 4,-2.6 1,-0.2 3,-1.0 0.614 109.0 98.0 -84.8 -17.9 17.8 -24.8 -26.4 12 12 A G H <> S+ 0 0 0 -3,-2.3 4,-2.3 1,-0.3 5,-0.2 0.889 85.4 44.9 -37.2 -59.5 15.5 -21.8 -26.9 13 13 A P H 3> S+ 0 0 57 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.809 114.0 49.5 -62.0 -31.0 18.2 -20.0 -29.0 14 14 A E H <> S+ 0 0 44 -3,-1.0 4,-1.6 -4,-0.3 -2,-0.2 0.869 115.7 40.7 -72.9 -42.6 19.2 -23.0 -31.1 15 15 A V H X S+ 0 0 0 -4,-2.6 4,-1.7 2,-0.2 -1,-0.2 0.777 114.0 54.5 -80.4 -25.5 15.6 -24.0 -32.1 16 16 A T H X S+ 0 0 5 -4,-2.3 4,-2.3 -5,-0.5 -2,-0.2 0.897 105.8 52.7 -71.4 -38.0 14.7 -20.3 -32.6 17 17 A E H X S+ 0 0 64 -4,-1.7 4,-2.1 -5,-0.2 -2,-0.2 0.943 106.6 53.4 -60.2 -46.1 17.7 -20.0 -35.0 18 18 A A H X S+ 0 0 3 -4,-1.6 4,-1.0 1,-0.2 3,-0.2 0.928 107.6 50.6 -52.8 -49.0 16.4 -23.0 -36.9 19 19 A A H >X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.2 3,-0.9 0.891 106.7 54.7 -59.3 -40.0 13.0 -21.3 -37.3 20 20 A L H 3X S+ 0 0 7 -4,-2.3 4,-3.3 1,-0.2 -1,-0.2 0.907 99.7 61.4 -62.2 -34.1 14.6 -18.2 -38.5 21 21 A K H 3X S+ 0 0 72 -4,-2.1 4,-1.5 -3,-0.2 -1,-0.2 0.817 107.5 45.0 -59.9 -29.0 16.4 -20.2 -41.2 22 22 A V H + 0 0 2 -2,-0.2 3,-0.5 12,-0.1 4,-0.3 -0.957 41.5 8.9-168.8 154.0 14.4 -12.5 -21.8 42 42 A G T 3> S- 0 0 0 10,-2.1 4,-2.2 -2,-0.3 3,-0.2 -0.445 124.2 -13.8 71.6-140.9 14.0 -15.2 -19.2 43 43 A G H 3> S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.944 136.6 57.2 -60.5 -51.0 17.2 -16.5 -17.5 44 44 A A H <> S+ 0 0 45 -3,-0.5 4,-1.0 1,-0.2 -1,-0.2 0.839 109.7 46.9 -51.2 -34.3 19.5 -14.9 -19.9 45 45 A A H >>S+ 0 0 0 -4,-0.3 4,-2.9 -3,-0.2 5,-0.6 0.929 108.8 53.5 -72.3 -43.9 17.9 -11.5 -19.1 46 46 A I H X5S+ 0 0 21 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.904 107.1 54.4 -56.2 -42.0 18.1 -12.1 -15.3 47 47 A D H <5S+ 0 0 89 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.846 120.9 27.8 -60.4 -37.9 21.8 -12.8 -15.7 48 48 A A H <5S+ 0 0 74 -4,-1.0 -2,-0.2 -3,-0.4 -1,-0.2 0.632 139.0 20.3-100.3 -17.4 22.5 -9.5 -17.5 49 49 A F H <5S- 0 0 110 -4,-2.9 -3,-0.2 2,-0.2 -2,-0.2 0.534 92.4-118.4-130.9 -14.7 19.7 -7.3 -16.0 50 50 A G S <> - 0 0 4 0, 0.0 4,-2.7 0, 0.0 3,-0.9 -0.443 37.4 -99.5 -82.5 155.2 13.5 -5.9 -19.0 55 55 A E H 3> S+ 0 0 136 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.806 118.2 50.9 -39.7 -48.2 12.5 -2.6 -20.5 56 56 A P H 3> S+ 0 0 67 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.915 114.6 44.3 -69.5 -30.9 14.3 -2.9 -23.8 57 57 A T H <> S+ 0 0 0 -3,-0.9 4,-2.5 2,-0.2 -2,-0.2 0.887 113.4 52.1 -66.8 -42.3 12.7 -6.3 -24.4 58 58 A R H X S+ 0 0 98 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.914 114.1 43.2 -58.3 -45.5 9.4 -4.8 -23.2 59 59 A K H X S+ 0 0 136 -4,-3.3 4,-1.3 -5,-0.2 -2,-0.2 0.871 111.5 53.5 -67.5 -42.1 9.8 -2.0 -25.7 60 60 A G H X S+ 0 0 4 -4,-2.5 4,-1.9 -5,-0.3 3,-0.5 0.926 109.6 48.2 -62.3 -42.7 11.0 -4.3 -28.5 61 61 A V H < S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.880 107.4 56.5 -63.3 -40.2 7.9 -6.5 -28.1 62 62 A E H < S+ 0 0 106 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.774 111.4 43.0 -62.4 -30.2 5.7 -3.4 -28.1 63 63 A E H < S+ 0 0 115 -4,-1.3 -1,-0.2 -3,-0.5 -2,-0.2 0.789 97.7 83.6 -88.3 -33.9 7.0 -2.3 -31.5 64 64 A A S < S- 0 0 8 -4,-1.9 -61,-0.2 -5,-0.2 3,-0.1 -0.242 72.3-137.7 -71.4 160.3 7.1 -5.6 -33.4 65 65 A E S S+ 0 0 112 -63,-2.3 2,-0.3 1,-0.2 -62,-0.2 0.632 89.2 15.3 -90.8 -18.8 4.0 -7.1 -35.1 66 66 A A E -b 3 0A 0 -64,-1.2 -62,-2.4 200,-0.2 2,-0.5 -0.985 67.7-139.4-149.6 155.6 4.8 -10.6 -33.7 67 67 A V E -bc 4 268A 0 200,-1.5 202,-2.7 -2,-0.3 2,-0.6 -0.985 7.7-160.2-119.2 125.5 7.0 -12.2 -31.1 68 68 A L E -bc 5 269A 2 -64,-2.3 -62,-2.5 -2,-0.5 2,-0.4 -0.919 22.2-171.6 -99.1 121.1 8.9 -15.4 -31.7 69 69 A L E -b 6 0A 1 200,-2.9 3,-0.1 -2,-0.6 224,-0.1 -0.917 15.8-155.5-124.4 144.5 9.9 -16.9 -28.4 70 70 A G E - 0 0 0 -64,-2.8 2,-0.3 -2,-0.4 -62,-0.2 0.096 46.2 -68.6 -90.1-156.2 12.1 -19.8 -27.3 71 71 A S E -b 8 0A 3 -64,-0.5 -62,-1.5 -62,-0.4 2,-0.4 -0.691 48.9-152.4 -93.9 155.9 11.7 -21.7 -24.1 72 72 A V + 0 0 21 -2,-0.3 203,-0.3 -64,-0.2 -30,-0.1 -0.954 41.0 36.4-126.5 154.2 12.5 -20.1 -20.8 73 73 A G + 0 0 7 -2,-0.4 3,-0.1 201,-0.1 -2,-0.0 -0.240 39.6 165.1 109.1 170.6 13.7 -21.4 -17.4 74 74 A G >> - 0 0 7 1,-0.2 3,-2.9 -2,-0.1 4,-1.2 -0.756 54.3 -62.9 152.1 163.5 15.9 -23.9 -15.8 75 75 A P G >4 S+ 0 0 106 0, 0.0 3,-0.6 0, 0.0 4,-0.3 0.794 120.3 63.1 -39.2 -51.8 17.7 -25.1 -12.6 76 76 A K G 34 S+ 0 0 145 1,-0.2 3,-0.1 2,-0.1 0, 0.0 0.756 119.8 24.3 -47.8 -28.5 19.8 -22.0 -12.3 77 77 A W G X4 S+ 0 0 38 -3,-2.9 3,-1.7 1,-0.1 -1,-0.2 0.537 87.2 107.6-118.8 -9.7 16.7 -19.9 -11.9 78 78 A D T << S+ 0 0 115 -4,-1.2 -2,-0.1 -3,-0.6 -1,-0.1 0.552 82.4 44.4 -56.1 -11.7 13.9 -22.2 -10.5 79 79 A G T 3 S+ 0 0 75 -4,-0.3 -1,-0.2 -3,-0.1 3,-0.1 0.430 80.6 125.3-113.3 1.7 13.9 -20.8 -6.9 80 80 A L S < S- 0 0 49 -3,-1.7 5,-0.1 1,-0.1 -3,-0.0 0.002 72.6 -81.1 -58.8 163.3 13.9 -17.0 -7.2 81 81 A P > - 0 0 89 0, 0.0 3,-0.9 0, 0.0 4,-0.2 -0.257 45.7-113.8 -54.5 155.3 11.4 -14.5 -5.8 82 82 A R G > S+ 0 0 195 1,-0.2 3,-1.2 2,-0.2 6,-0.2 0.851 111.5 67.4 -65.3 -33.5 8.3 -14.3 -7.9 83 83 A K G 3 S+ 0 0 179 1,-0.3 -1,-0.2 5,-0.1 -3,-0.0 0.747 115.1 27.2 -59.6 -28.1 9.0 -10.7 -8.9 84 84 A I G < S+ 0 0 52 -3,-0.9 -1,-0.3 -33,-0.1 -2,-0.2 0.116 93.6 125.6-120.4 14.4 12.1 -11.8 -10.9 85 85 A R <> - 0 0 93 -3,-1.2 4,-1.4 -4,-0.2 -43,-0.1 -0.367 67.8-125.1 -70.2 151.5 11.1 -15.4 -11.8 86 86 A P H > S+ 0 0 5 0, 0.0 4,-2.8 0, 0.0 3,-0.5 0.938 114.7 54.8 -62.0 -43.5 11.1 -16.6 -15.6 87 87 A E H > S+ 0 0 96 1,-0.3 4,-1.9 2,-0.2 5,-0.1 0.836 106.5 49.6 -56.1 -39.0 7.4 -17.6 -15.1 88 88 A T H > S+ 0 0 28 -6,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.770 109.2 52.6 -69.5 -31.8 6.7 -14.1 -13.9 89 89 A G H X S+ 0 0 0 -4,-1.4 4,-2.7 -3,-0.5 -2,-0.2 0.964 109.9 47.4 -67.1 -50.8 8.5 -12.7 -17.0 90 90 A L H X S+ 0 0 12 -4,-2.8 4,-2.2 1,-0.3 -2,-0.2 0.885 114.5 47.5 -53.5 -43.3 6.4 -14.9 -19.2 91 91 A L H X S+ 0 0 98 -4,-1.9 4,-1.7 -5,-0.2 -1,-0.3 0.767 110.8 52.3 -73.0 -28.7 3.3 -13.7 -17.2 92 92 A S H X S+ 0 0 40 -4,-1.5 4,-1.9 2,-0.2 -2,-0.2 0.852 106.6 54.0 -77.1 -29.2 4.5 -10.1 -17.6 93 93 A L H X S+ 0 0 2 -4,-2.7 4,-0.8 2,-0.2 -2,-0.2 0.980 111.9 42.2 -64.6 -54.8 4.9 -10.6 -21.3 94 94 A R H ><>S+ 0 0 55 -4,-2.2 5,-2.5 1,-0.2 3,-0.7 0.894 114.7 50.6 -61.2 -43.8 1.2 -11.7 -21.8 95 95 A K H ><5S+ 0 0 178 -4,-1.7 3,-1.4 1,-0.2 -1,-0.2 0.914 106.8 54.7 -62.3 -39.5 -0.2 -9.2 -19.4 96 96 A S H 3<5S+ 0 0 21 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.671 117.6 35.7 -69.6 -16.9 1.7 -6.3 -21.2 97 97 A Q T <<5S- 0 0 0 -4,-0.8 168,-2.3 -3,-0.7 167,-0.5 0.180 109.5-125.5-115.1 12.1 0.2 -7.3 -24.5 98 98 A D T < 5 - 0 0 63 -3,-1.4 166,-0.9 166,-0.2 2,-0.5 0.844 39.1-176.5 37.8 48.4 -3.1 -8.2 -22.9 99 99 A L E < +D 263 0A 3 -5,-2.5 164,-0.3 164,-0.2 -1,-0.2 -0.605 15.5 163.4 -74.1 118.9 -3.0 -11.8 -24.4 100 100 A F E + 0 0 19 162,-1.7 34,-1.7 -2,-0.5 2,-0.5 0.499 51.7 71.0-114.0 -12.4 -6.2 -13.6 -23.5 101 101 A A E -DE 262 133A 0 161,-2.4 161,-2.7 32,-0.2 2,-0.6 -0.944 57.3-164.2-116.8 132.1 -6.3 -16.5 -26.0 102 102 A N E -DE 261 132A 16 30,-1.4 30,-2.6 -2,-0.5 2,-0.5 -0.959 10.4-159.9-112.2 117.0 -3.9 -19.5 -25.9 103 103 A L E +DE 260 131A 0 157,-3.4 157,-1.9 -2,-0.6 28,-0.2 -0.896 15.6 171.1-103.4 126.9 -3.9 -21.4 -29.1 104 104 A R E - E 0 130A 28 26,-1.7 26,-1.4 -2,-0.5 155,-0.1 -0.758 11.1-167.1-142.4 96.3 -2.6 -25.0 -28.9 105 105 A P E - E 0 129A 18 0, 0.0 2,-0.4 0, 0.0 24,-0.3 -0.424 5.2-161.1 -76.6 150.2 -3.0 -27.2 -32.0 106 106 A A E + E 0 128A 2 22,-2.4 22,-2.0 -2,-0.1 2,-0.4 -0.924 18.3 174.2-139.7 103.2 -2.4 -31.0 -31.8 107 107 A K E - E 0 127A 59 -2,-0.4 2,-0.7 20,-0.2 20,-0.3 -0.927 25.7-148.6-117.4 136.7 -1.9 -32.4 -35.2 108 108 A V - 0 0 4 18,-2.8 17,-0.5 -2,-0.4 5,-0.1 -0.933 28.3-133.9-105.6 107.5 -0.9 -36.1 -35.9 109 109 A F > - 0 0 11 -2,-0.7 3,-3.2 3,-0.2 4,-0.2 -0.291 28.9 -95.4 -64.2 136.4 1.2 -35.9 -39.1 110 110 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 210,-0.1 -0.306 115.8 23.1 -53.6 131.0 0.4 -38.4 -41.7 111 111 A G T 3 S+ 0 0 35 -3,-0.1 3,-0.2 209,-0.0 -2,-0.1 0.228 107.7 79.3 98.6 -13.5 2.8 -41.3 -41.2 112 112 A L X + 0 0 6 -3,-3.2 3,-2.2 1,-0.2 4,-0.5 0.127 51.3 110.2-109.9 15.6 3.4 -40.5 -37.5 113 113 A E G > + 0 0 20 1,-0.3 3,-1.7 -4,-0.2 -1,-0.2 0.830 65.8 74.7 -57.2 -30.9 0.2 -42.1 -36.3 114 114 A R G 3 S+ 0 0 134 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.675 90.7 57.1 -55.6 -17.0 2.6 -44.7 -34.8 115 115 A L G < S+ 0 0 44 -3,-2.2 -1,-0.3 136,-0.1 -2,-0.2 0.757 86.4 103.1 -84.1 -23.4 3.5 -42.1 -32.1 116 116 A S S < S- 0 0 2 -3,-1.7 134,-0.1 -4,-0.5 136,-0.1 -0.219 72.4-138.7 -64.8 138.8 -0.1 -41.7 -31.1 117 117 A P S S+ 0 0 9 0, 0.0 350,-2.9 0, 0.0 353,-0.2 0.673 87.5 77.4 -65.4 -13.9 -1.4 -43.3 -27.9 118 118 A L B S-J 466 0B 0 132,-0.4 348,-0.2 348,-0.3 -2,-0.1 -0.508 98.8 -88.8 -96.9 161.3 -4.5 -44.1 -30.0 119 119 A K >> - 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