==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 16-FEB-12 4AJA . COMPND 2 MOLECULE: NADP ISOCITRATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.GONCALVES,S.P.MILLER,M.A.CARRONDO,A.M.DEAN,P.M.MATIAS . 415 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19684.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 289 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 33 8.0 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 . 37 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 132 31.8 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 3 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 2 2 1 1 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 2 A E 0 0 233 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-178.6 -67.2 -11.0 -9.5 2 3 A S - 0 0 67 1,-0.1 75,-0.0 2,-0.1 0, 0.0 -0.764 360.0-167.9 -94.3 143.7 -63.8 -10.1 -10.8 3 4 A K + 0 0 121 -2,-0.3 2,-0.4 2,-0.0 -1,-0.1 0.278 57.3 109.3-109.7 8.2 -62.0 -7.1 -9.4 4 5 A V - 0 0 19 61,-0.0 2,-0.6 64,-0.0 63,-0.1 -0.684 59.3-148.7 -83.3 135.6 -59.4 -7.2 -12.2 5 6 A V - 0 0 114 61,-0.4 61,-0.2 -2,-0.4 3,-0.0 -0.914 7.4-141.7-108.3 111.4 -59.6 -4.4 -14.7 6 7 A V - 0 0 76 -2,-0.6 59,-0.1 1,-0.1 4,-0.0 -0.560 35.4-106.4 -69.1 125.3 -58.4 -5.2 -18.2 7 8 A P - 0 0 26 0, 0.0 -1,-0.1 0, 0.0 56,-0.1 -0.261 17.7-138.5 -59.9 137.8 -56.6 -2.1 -19.6 8 9 A A S S+ 0 0 93 1,-0.1 2,-0.4 -3,-0.0 -2,-0.0 0.937 95.0 44.2 -60.8 -52.5 -58.5 -0.2 -22.2 9 10 A Q S S+ 0 0 152 2,-0.0 2,-0.2 0, 0.0 -1,-0.1 -0.819 95.5 73.7 -91.6 134.3 -55.5 0.4 -24.4 10 11 A G - 0 0 22 -2,-0.4 2,-0.3 17,-0.1 52,-0.1 -0.445 59.0-129.1 134.9 150.5 -53.4 -2.8 -24.8 11 12 A K B -a 26 0A 115 14,-3.4 16,-1.7 -2,-0.2 2,-0.3 -0.938 27.0-103.2-134.5 150.6 -53.4 -6.1 -26.5 12 13 A K - 0 0 72 -2,-0.3 2,-0.2 14,-0.2 82,-0.1 -0.523 30.6-123.8 -77.2 131.4 -52.8 -9.7 -25.5 13 14 A I - 0 0 0 14,-0.4 2,-0.3 81,-0.4 9,-0.2 -0.512 33.5-157.3 -64.4 138.6 -49.5 -11.5 -26.2 14 15 A T E -B 21 0B 43 7,-2.0 7,-3.5 -2,-0.2 2,-0.5 -0.812 10.0-137.1-118.9 165.8 -50.1 -14.6 -28.2 15 16 A L E +B 20 0B 39 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.973 22.1 171.3-127.5 118.8 -48.2 -17.9 -28.7 16 17 A Q E > S-B 19 0B 91 3,-2.6 3,-1.1 -2,-0.5 -2,-0.0 -0.983 71.6 -16.2-127.9 121.7 -47.8 -19.6 -32.0 17 18 A N T 3 S- 0 0 164 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.908 125.4 -52.9 57.1 48.6 -45.4 -22.5 -32.6 18 19 A G T 3 S+ 0 0 71 1,-0.2 2,-0.4 311,-0.1 -1,-0.3 0.684 117.8 111.9 62.3 17.6 -43.4 -22.0 -29.4 19 20 A K E < -B 16 0B 159 -3,-1.1 -3,-2.6 2,-0.0 2,-0.2 -0.988 66.0-129.3-125.8 128.7 -42.8 -18.4 -30.3 20 21 A L E -B 15 0B 54 -2,-0.4 2,-0.7 -5,-0.2 -5,-0.2 -0.531 9.4-152.1 -73.2 135.5 -44.3 -15.4 -28.5 21 22 A N E -B 14 0B 81 -7,-3.5 -7,-2.0 -2,-0.2 -1,-0.0 -0.911 19.2-171.5-107.2 101.7 -46.1 -12.8 -30.6 22 23 A V - 0 0 30 -2,-0.7 -9,-0.1 -9,-0.2 -10,-0.1 -0.864 8.8-149.2-102.3 116.9 -45.7 -9.6 -28.6 23 24 A P - 0 0 21 0, 0.0 -10,-0.1 0, 0.0 -12,-0.0 -0.214 31.1-104.4 -73.9 170.1 -47.6 -6.5 -29.8 24 25 A E S S+ 0 0 113 1,-0.3 37,-2.4 36,-0.1 -2,-0.0 0.740 120.0 41.3 -66.6 -22.1 -46.4 -2.9 -29.3 25 26 A N S S+ 0 0 60 35,-0.2 -14,-3.4 37,-0.1 -1,-0.3 -0.506 82.2 178.8-126.5 61.5 -48.9 -2.5 -26.5 26 27 A P B -a 11 0A 0 0, 0.0 37,-3.0 0, 0.0 2,-0.6 -0.383 27.3-131.4 -71.5 139.7 -48.8 -5.8 -24.5 27 28 A I E -c 63 0C 7 -16,-1.7 -14,-0.4 35,-0.2 69,-0.3 -0.818 26.5-169.2 -84.0 123.5 -51.0 -6.2 -21.4 28 29 A I E -c 64 0C 0 35,-1.7 37,-2.3 -2,-0.6 69,-0.2 -0.959 13.0-142.3-119.3 113.1 -48.7 -7.6 -18.6 29 30 A P E -c 65 0C 0 0, 0.0 69,-1.6 0, 0.0 2,-0.3 -0.503 22.9-172.9 -67.5 140.9 -50.4 -8.8 -15.4 30 31 A Y E -cd 66 98C 33 35,-2.3 37,-2.7 67,-0.2 2,-0.5 -0.997 21.1-147.7-135.9 145.4 -48.5 -8.0 -12.2 31 32 A I E -cd 67 99C 3 67,-2.2 69,-1.9 -2,-0.3 37,-0.1 -0.950 13.3-148.5-107.0 124.5 -48.9 -9.0 -8.6 32 33 A E - 0 0 38 -2,-0.5 9,-0.3 35,-0.5 -1,-0.1 0.880 34.1-139.9 -62.9 -38.6 -47.8 -6.2 -6.3 33 34 A G - 0 0 3 36,-0.3 69,-0.2 67,-0.3 2,-0.1 0.030 14.7 -89.1 90.6 156.8 -46.7 -8.6 -3.5 34 35 A D S > S+ 0 0 11 67,-2.0 3,-2.3 3,-0.2 36,-0.0 -0.373 89.2 8.2 -95.7 177.3 -47.1 -8.3 0.2 35 36 A G T > S+ 0 0 20 1,-0.3 3,-1.9 2,-0.1 4,-0.2 -0.305 141.1 8.3 51.6-127.2 -44.8 -6.6 2.7 36 37 A I T >> S+ 0 0 6 304,-2.4 4,-2.7 1,-0.3 3,-1.7 0.526 106.8 94.1 -64.9 -4.7 -42.0 -4.8 0.8 37 38 A G H <> S+ 0 0 0 -3,-2.3 4,-2.0 1,-0.3 -1,-0.3 0.853 79.3 61.3 -47.9 -36.5 -43.9 -5.5 -2.4 38 39 A V H <4 S+ 0 0 62 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.755 111.4 38.2 -67.4 -21.9 -45.4 -2.1 -1.8 39 40 A D H <> S+ 0 0 14 -3,-1.7 4,-0.9 -4,-0.2 -2,-0.2 0.882 121.6 38.0 -90.5 -49.1 -41.9 -0.6 -2.0 40 41 A V H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -3,-0.2 0.824 107.0 61.6 -81.5 -31.2 -40.2 -2.6 -4.8 41 42 A T H X S+ 0 0 1 -4,-2.0 4,-2.7 -5,-0.3 -1,-0.2 0.927 104.0 47.3 -64.9 -45.7 -43.1 -3.0 -7.2 42 43 A P H > S+ 0 0 62 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.869 111.4 52.5 -64.4 -33.3 -43.6 0.7 -8.0 43 44 A A H X S+ 0 0 9 -4,-0.9 4,-2.3 2,-0.2 -2,-0.2 0.906 110.3 48.8 -64.7 -41.7 -39.9 1.1 -8.4 44 45 A M H X S+ 0 0 1 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.926 109.1 52.0 -61.2 -47.1 -39.9 -1.7 -10.9 45 46 A L H X S+ 0 0 32 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.926 112.7 45.2 -57.4 -45.5 -42.9 -0.3 -12.8 46 47 A K H X S+ 0 0 109 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.915 114.6 47.3 -65.4 -44.4 -41.2 3.1 -13.2 47 48 A V H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.915 114.0 47.0 -65.8 -44.5 -37.8 1.6 -14.2 48 49 A V H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 5,-0.3 0.963 111.6 50.6 -60.9 -51.9 -39.4 -0.8 -16.8 49 50 A D H X S+ 0 0 53 -4,-2.6 4,-2.6 -5,-0.3 -2,-0.2 0.885 111.6 49.3 -53.8 -40.0 -41.5 2.0 -18.3 50 51 A A H X S+ 0 0 26 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.893 111.2 47.6 -68.6 -42.3 -38.5 4.2 -18.6 51 52 A A H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.904 115.1 46.4 -63.3 -41.3 -36.4 1.5 -20.3 52 53 A V H X S+ 0 0 2 -4,-2.8 4,-2.1 2,-0.2 6,-0.3 0.926 113.3 49.0 -68.3 -43.8 -39.2 0.7 -22.7 53 54 A E H X>S+ 0 0 111 -4,-2.6 5,-0.9 -5,-0.3 4,-0.7 0.929 116.9 41.3 -59.8 -48.7 -39.8 4.4 -23.4 54 55 A K H ><5S+ 0 0 117 -4,-2.6 3,-0.6 1,-0.2 -2,-0.2 0.924 113.5 53.0 -67.8 -44.2 -36.2 5.1 -24.1 55 56 A A H 3<5S+ 0 0 28 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.878 123.9 23.5 -59.5 -43.3 -35.5 1.9 -26.0 56 57 A Y H ><5S- 0 0 24 -4,-2.1 3,-2.4 -5,-0.2 -1,-0.2 0.122 100.1-120.0-119.1 18.1 -38.3 2.3 -28.6 57 58 A K T <<5S- 0 0 178 -4,-0.7 -3,-0.2 -3,-0.6 -4,-0.1 0.813 76.5 -50.0 51.7 41.5 -39.0 6.0 -28.6 58 59 A G T 3 S- 0 0 0 12,-3.0 4,-1.3 -2,-0.3 3,-0.5 -0.605 117.0 -17.5 94.4-154.6 -51.3 -13.5 -1.1 71 72 A E H > S+ 0 0 76 1,-0.2 4,-1.3 -2,-0.2 3,-0.3 0.890 134.9 55.4 -56.3 -44.0 -52.4 -11.1 1.7 72 73 A K H > S+ 0 0 63 -3,-0.4 4,-1.6 1,-0.2 -1,-0.2 0.850 101.7 58.8 -61.9 -32.9 -53.7 -8.5 -0.7 73 74 A S H >>S+ 0 0 0 -3,-0.5 4,-3.7 1,-0.2 5,-0.5 0.909 102.0 53.1 -62.5 -41.6 -55.9 -11.0 -2.4 74 75 A T H X5S+ 0 0 13 -4,-1.3 4,-1.2 -3,-0.3 -1,-0.2 0.854 109.2 49.9 -62.1 -32.6 -57.7 -11.7 0.9 75 76 A Q H <5S+ 0 0 139 -4,-1.3 -1,-0.2 2,-0.2 -2,-0.2 0.814 119.8 36.8 -73.8 -29.3 -58.3 -8.0 1.2 76 77 A V H <5S+ 0 0 38 -4,-1.6 -2,-0.2 5,-0.2 -3,-0.2 0.890 131.8 23.8 -89.5 -44.5 -59.7 -7.8 -2.3 77 78 A Y H <5S- 0 0 54 -4,-3.7 -3,-0.2 1,-0.3 -2,-0.2 0.521 114.4 -99.4-105.1 -7.5 -61.6 -11.1 -2.7 78 79 A G ><< - 0 0 30 -4,-1.2 3,-2.0 -5,-0.5 -1,-0.3 -0.375 54.0 -34.1 113.0 170.6 -62.3 -12.0 0.9 79 80 A Q T 3 S+ 0 0 183 1,-0.3 -1,-0.2 -2,-0.1 -5,-0.1 0.720 126.8 22.2 -31.8 -66.1 -61.2 -14.0 3.9 80 81 A D T 3 S+ 0 0 120 -3,-0.1 2,-1.2 1,-0.1 3,-0.3 0.170 88.1 113.1-103.5 21.9 -59.9 -17.3 2.6 81 82 A V < + 0 0 46 -3,-2.0 -4,-0.3 1,-0.2 -5,-0.2 -0.691 23.7 145.8 -96.8 86.6 -59.0 -16.2 -1.0 82 83 A W S S+ 0 0 37 -2,-1.2 -12,-3.0 1,-0.3 -9,-0.2 0.798 79.2 19.3 -87.6 -32.9 -55.2 -16.4 -1.0 83 84 A L S S- 0 0 43 -3,-0.3 -1,-0.3 -14,-0.2 -14,-0.1 -0.793 81.8-152.0-141.1 91.7 -54.9 -17.6 -4.6 84 85 A P >> - 0 0 12 0, 0.0 3,-1.4 0, 0.0 4,-1.0 -0.371 20.7-125.8 -69.4 142.8 -58.0 -16.9 -6.8 85 86 A A H 3> S+ 0 0 71 1,-0.3 4,-2.0 2,-0.2 3,-0.4 0.860 108.9 63.6 -51.5 -38.0 -58.6 -19.2 -9.7 86 87 A E H 3> S+ 0 0 39 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.797 94.0 60.8 -62.8 -28.4 -58.8 -16.1 -12.0 87 88 A T H <> S+ 0 0 0 -3,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.931 106.4 45.4 -65.2 -43.1 -55.1 -15.3 -11.3 88 89 A L H X S+ 0 0 31 -4,-1.0 4,-1.9 -3,-0.4 -2,-0.2 0.909 114.5 49.7 -62.1 -43.0 -54.1 -18.7 -12.7 89 90 A D H X S+ 0 0 111 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.902 111.6 48.3 -62.5 -42.0 -56.4 -18.1 -15.7 90 91 A L H X S+ 0 0 27 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.876 108.9 51.1 -72.3 -38.0 -55.0 -14.7 -16.3 91 92 A I H X S+ 0 0 0 -4,-2.2 4,-1.0 2,-0.2 241,-0.3 0.933 114.5 44.8 -64.1 -42.9 -51.3 -15.6 -16.2 92 93 A R H < S+ 0 0 88 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.906 115.7 47.7 -64.0 -40.7 -52.0 -18.4 -18.7 93 94 A E H < S+ 0 0 86 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.887 117.1 39.7 -72.1 -38.0 -54.1 -16.2 -20.9 94 95 A Y H < S- 0 0 19 -4,-2.6 2,-1.6 -5,-0.1 -81,-0.4 0.490 93.3-148.2 -94.8 -2.6 -51.7 -13.2 -21.0 95 96 A R S < S+ 0 0 28 -4,-1.0 237,-1.6 -5,-0.2 2,-0.4 -0.049 70.7 57.1 74.7 -36.6 -48.6 -15.4 -21.2 96 97 A V E + e 0 332C 0 -2,-1.6 2,-0.3 -69,-0.3 237,-0.2 -0.995 60.8 155.9-135.9 129.8 -46.1 -13.2 -19.4 97 98 A A E - e 0 333C 1 235,-1.7 237,-3.0 -2,-0.4 2,-0.3 -0.958 22.8-148.6-149.7 161.3 -46.4 -11.8 -15.8 98 99 A I E -de 30 334C 1 -69,-1.6 -67,-2.2 -2,-0.3 2,-0.3 -0.975 12.2-167.2-136.1 149.5 -44.4 -10.6 -12.9 99 100 A K E -de 31 335C 2 235,-2.1 237,-2.1 -2,-0.3 -67,-0.2 -0.989 16.4-138.7-139.2 146.6 -44.7 -10.7 -9.1 100 101 A G - 0 0 0 -69,-1.9 -67,-0.3 -2,-0.3 240,-0.1 -0.157 60.1 -58.8 -76.3-172.8 -43.4 -9.2 -5.9 101 102 A P - 0 0 3 0, 0.0 -67,-2.0 0, 0.0 2,-0.4 -0.393 60.0-132.9 -72.3 152.9 -42.8 -11.4 -2.8 102 103 A L - 0 0 15 -69,-0.2 2,-0.7 -3,-0.1 238,-0.2 -0.887 3.5-134.9-118.1 138.8 -45.8 -13.3 -1.4 103 104 A T - 0 0 46 -2,-0.4 -32,-0.1 -34,-0.2 -70,-0.0 -0.801 20.4-171.3 -85.3 116.6 -47.3 -13.8 2.1 104 105 A T - 0 0 40 -2,-0.7 8,-0.1 -34,-0.1 2,-0.0 -0.936 26.7-120.5 -99.4 129.0 -48.3 -17.5 2.7 105 106 A P - 0 0 29 0, 0.0 2,-0.4 0, 0.0 5,-0.3 -0.309 17.9-142.9 -71.4 152.9 -50.2 -17.9 6.0 106 107 A V S S+ 0 0 150 1,-0.1 5,-0.1 2,-0.1 0, 0.0 -0.928 78.8 30.4-114.4 137.4 -49.1 -20.1 8.8 107 108 A G S S+ 0 0 82 -2,-0.4 -1,-0.1 3,-0.1 0, 0.0 0.332 98.1 84.0 101.5 -6.4 -51.5 -22.2 10.9 108 109 A G S S- 0 0 59 2,-0.1 3,-0.1 -3,-0.1 -2,-0.1 0.223 100.1-111.6-114.0 12.7 -54.1 -22.8 8.2 109 110 A G + 0 0 81 1,-0.2 2,-0.5 -4,-0.0 -3,-0.1 0.714 67.7 145.1 67.3 20.9 -52.6 -25.8 6.4 110 111 A I - 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