==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 08-MAR-05 1Z2I . COMPND 2 MOLECULE: MALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS; . AUTHOR Y.PATSKOVSKY,S.C.ALMO,S.K.BURLEY,NEW YORK SGX RESEARCH . 1400 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 50605.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 947 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 196 14.0 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 . 4 0.3 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-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 . 33 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 464 33.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 35 2.5 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 6 6 0 4 0 10 2 6 2 0 4 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 4 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 . 20 4 8 4 4 4 4 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 4 0 4 0 4 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 9 A T 0 0 119 0, 0.0 2,-0.3 0, 0.0 327,-0.2 0.000 360.0 360.0 360.0 145.0 -26.9 -46.7 6.4 2 10 A V E -A 327 0A 34 325,-2.4 325,-3.6 323,-0.1 2,-0.2 -0.882 360.0 -88.4-156.4 179.2 -23.5 -48.4 6.5 3 11 A L E -A 326 0A 39 347,-2.5 347,-1.0 323,-0.3 2,-0.3 -0.690 26.2-162.7-103.6 159.1 -20.0 -48.3 4.8 4 12 A A E -AB 325 349A 0 321,-2.1 321,-2.2 -2,-0.2 345,-0.1 -0.998 25.5-111.6-140.3 139.3 -18.5 -50.0 1.8 5 13 A R > - 0 0 105 343,-0.6 4,-2.2 -2,-0.3 5,-0.3 -0.431 24.8-127.6 -68.3 143.1 -14.9 -50.6 0.6 6 14 A L H > S+ 0 0 8 314,-0.4 4,-0.8 1,-0.2 -1,-0.1 0.658 112.0 46.0 -65.9 -18.5 -13.8 -48.6 -2.4 7 15 A D H > S+ 0 0 114 2,-0.2 4,-3.0 3,-0.2 5,-0.3 0.763 108.9 55.1 -89.9 -34.5 -12.6 -51.8 -4.1 8 16 A E H > S+ 0 0 33 2,-0.2 4,-1.0 1,-0.2 -2,-0.2 0.868 115.2 39.2 -64.0 -39.6 -15.8 -53.7 -3.2 9 17 A L H X S+ 0 0 3 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.823 116.2 52.3 -77.6 -37.8 -17.8 -51.0 -4.9 10 18 A E H X S+ 0 0 75 -4,-0.8 4,-2.0 -5,-0.3 5,-0.2 0.944 110.9 44.8 -63.2 -53.1 -15.4 -50.6 -7.7 11 19 A R H X S+ 0 0 130 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.833 112.9 54.2 -61.2 -35.4 -15.3 -54.3 -8.6 12 20 A F H X S+ 0 0 2 -4,-1.0 4,-2.2 -5,-0.3 -1,-0.2 0.912 107.5 47.6 -65.6 -47.3 -19.1 -54.4 -8.3 13 21 A C H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.901 114.3 47.0 -61.9 -42.8 -19.7 -51.6 -10.7 14 22 A R H X S+ 0 0 86 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.880 110.7 53.2 -64.7 -42.3 -17.4 -53.1 -13.3 15 23 A A H X S+ 0 0 27 -4,-2.0 4,-1.6 -5,-0.2 -2,-0.2 0.899 109.9 47.7 -59.7 -44.2 -18.9 -56.5 -12.8 16 24 A V H X S+ 0 0 0 -4,-2.2 4,-1.1 2,-0.2 -2,-0.2 0.892 109.2 52.4 -65.8 -44.1 -22.4 -55.1 -13.5 17 25 A F H <>S+ 0 0 0 -4,-2.1 5,-1.6 1,-0.2 3,-0.5 0.896 110.2 48.1 -59.3 -43.2 -21.4 -53.2 -16.6 18 26 A L H ><5S+ 0 0 59 -4,-2.0 3,-1.5 1,-0.2 -1,-0.2 0.860 107.3 57.7 -64.0 -37.4 -19.8 -56.3 -18.1 19 27 A A H 3<5S+ 0 0 46 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.738 98.4 59.1 -63.9 -28.5 -23.0 -58.2 -17.2 20 28 A V T 3<5S- 0 0 11 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.529 127.5-103.3 -78.4 -4.6 -25.0 -55.7 -19.3 21 29 A G T < 5 + 0 0 38 -3,-1.5 -3,-0.2 1,-0.2 -2,-0.2 0.781 69.4 157.5 86.2 32.8 -22.8 -56.8 -22.2 22 30 A T < - 0 0 5 -5,-1.6 -1,-0.2 1,-0.2 43,-0.2 -0.418 47.2 -88.1 -90.6 160.4 -20.6 -53.7 -22.2 23 31 A D > - 0 0 12 41,-2.5 4,-0.8 -2,-0.1 -1,-0.2 -0.104 32.4-122.6 -55.4 161.8 -17.1 -53.2 -23.5 24 32 A E H > S+ 0 0 111 2,-0.2 4,-1.3 1,-0.2 -1,-0.1 0.864 116.2 43.2 -78.6 -33.9 -14.2 -54.0 -21.2 25 33 A E H > S+ 0 0 95 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.777 110.7 55.1 -77.4 -29.6 -12.9 -50.4 -21.6 26 34 A T H > S+ 0 0 1 38,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.734 109.6 48.8 -73.4 -24.1 -16.5 -49.0 -21.3 27 35 A A H X S+ 0 0 0 -4,-0.8 4,-0.9 2,-0.2 -2,-0.2 0.813 113.7 44.6 -82.3 -37.7 -16.8 -50.8 -18.0 28 36 A D H X S+ 0 0 69 -4,-1.3 4,-1.6 2,-0.2 -2,-0.2 0.910 115.5 47.0 -71.6 -46.5 -13.5 -49.6 -16.6 29 37 A A H X S+ 0 0 9 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.869 112.9 48.8 -62.7 -41.4 -14.0 -46.0 -17.8 30 38 A A H X S+ 0 0 0 -4,-1.2 4,-1.0 1,-0.2 -1,-0.2 0.729 112.0 48.6 -72.0 -26.3 -17.6 -45.9 -16.4 31 39 A T H X S+ 0 0 5 -4,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.756 108.2 54.4 -84.1 -28.1 -16.5 -47.3 -13.0 32 40 A R H X S+ 0 0 96 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.884 106.7 51.1 -70.8 -41.0 -13.6 -44.8 -12.7 33 41 A A H X S+ 0 0 1 -4,-1.5 4,-1.5 2,-0.2 -1,-0.2 0.896 116.6 40.3 -62.2 -43.8 -15.8 -41.8 -13.2 34 42 A M H X S+ 0 0 2 -4,-1.0 4,-2.3 2,-0.2 13,-0.3 0.855 114.3 51.1 -73.6 -41.1 -18.2 -43.0 -10.5 35 43 A M H X S+ 0 0 1 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.804 106.7 58.2 -64.6 -30.3 -15.5 -44.2 -8.2 36 44 A H H X S+ 0 0 10 -4,-1.8 4,-2.0 2,-0.2 6,-0.3 0.946 109.9 41.7 -62.5 -51.0 -13.9 -40.7 -8.6 37 45 A G H <>S+ 0 0 0 -4,-1.5 5,-1.4 8,-0.4 4,-0.3 0.863 116.0 48.8 -65.0 -39.0 -17.1 -39.1 -7.4 38 46 A T H <5S+ 0 0 4 -4,-2.3 3,-0.5 7,-0.2 -1,-0.2 0.858 113.5 46.5 -70.1 -37.9 -17.6 -41.6 -4.5 39 47 A R H <5S+ 0 0 60 -4,-2.3 281,-0.3 1,-0.2 -2,-0.2 0.853 114.7 47.0 -72.1 -36.7 -14.0 -41.3 -3.4 40 48 A L T <5S- 0 0 4 -4,-2.0 -1,-0.2 -5,-0.2 277,-0.2 0.370 114.6-111.9 -88.1 5.5 -14.0 -37.5 -3.5 41 49 A G T 5S+ 0 0 27 -3,-0.5 2,-1.6 -4,-0.3 -3,-0.2 0.502 80.9 125.5 81.0 -1.3 -17.3 -37.1 -1.7 42 50 A V > < + 0 0 44 -5,-1.4 3,-1.8 -6,-0.3 -1,-0.2 -0.579 28.9 165.1 -89.8 68.8 -19.2 -35.7 -4.7 43 51 A D G > + 0 0 49 -2,-1.6 3,-1.6 1,-0.3 5,-0.4 0.629 60.7 77.6 -59.7 -21.6 -21.8 -38.5 -4.2 44 52 A S G 3 S+ 0 0 27 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.806 110.7 28.8 -59.2 -28.5 -24.3 -36.7 -6.6 45 53 A H G < S+ 0 0 45 -3,-1.8 -8,-0.4 -8,-0.1 -1,-0.3 -0.154 107.6 97.8-124.5 37.6 -22.1 -38.1 -9.3 46 54 A G S X S- 0 0 0 -3,-1.6 3,-1.2 -9,-0.3 -11,-0.2 0.199 98.0 -48.3 -99.9-140.9 -20.8 -41.3 -7.6 47 55 A V G > S+ 0 0 13 -13,-0.3 3,-1.6 1,-0.3 4,-0.3 0.549 119.3 80.5 -76.0 -8.1 -21.9 -44.9 -7.7 48 56 A R G 3 S+ 0 0 127 -5,-0.4 4,-0.4 1,-0.3 3,-0.3 0.599 82.7 68.1 -70.9 -10.6 -25.5 -44.0 -7.2 49 57 A L G <> S+ 0 0 28 -3,-1.2 4,-1.9 1,-0.2 -1,-0.3 0.494 75.5 85.3 -84.5 -6.6 -25.4 -43.2 -10.9 50 58 A L H <> S+ 0 0 0 -3,-1.6 4,-2.5 1,-0.2 5,-0.3 0.923 83.3 57.6 -58.6 -48.7 -25.0 -46.9 -11.7 51 59 A A H > S+ 0 0 46 -4,-0.3 4,-1.0 -3,-0.3 -1,-0.2 0.877 110.0 44.3 -50.3 -43.9 -28.7 -47.5 -11.6 52 60 A H H > S+ 0 0 48 -4,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.867 110.7 52.6 -71.1 -42.6 -29.2 -44.9 -14.3 53 61 A Y H X S+ 0 0 4 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.898 108.2 49.3 -62.7 -43.8 -26.3 -46.0 -16.6 54 62 A V H X S+ 0 0 3 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.855 112.2 51.1 -63.6 -32.6 -27.5 -49.6 -16.8 55 63 A T H X S+ 0 0 55 -4,-1.0 4,-1.6 -5,-0.3 6,-0.2 0.846 111.0 46.5 -70.8 -38.3 -30.9 -48.3 -17.6 56 64 A A H X>S+ 0 0 0 -4,-2.0 6,-2.0 2,-0.2 5,-1.6 0.815 115.5 47.4 -72.5 -33.1 -29.6 -46.1 -20.4 57 65 A L H <5S+ 0 0 3 -4,-2.2 -2,-0.2 4,-0.2 7,-0.2 0.932 115.2 42.8 -71.1 -53.5 -27.5 -49.0 -21.7 58 66 A E H <5S+ 0 0 77 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.825 113.3 54.1 -62.3 -35.2 -30.3 -51.6 -21.6 59 67 A G H <5S- 0 0 37 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.834 117.4-115.8 -68.4 -31.4 -32.6 -49.0 -23.1 60 68 A G T <5S+ 0 0 41 -4,-1.0 201,-0.3 2,-0.2 -3,-0.2 0.391 85.9 113.3 110.7 -1.8 -30.2 -48.5 -25.9 61 69 A R S - 0 0 79 554,-0.3 3,-0.9 3,-0.2 2,-0.3 -0.999 63.7 -11.9-140.3 139.2 -4.6 -31.2 -37.7 75 83 A G T 3 S- 0 0 24 -2,-0.3 382,-0.2 1,-0.2 381,-0.1 -0.595 129.2 -20.0 75.3-134.5 -1.8 -29.9 -35.5 76 84 A A T 3 S+ 0 0 0 380,-1.8 33,-2.2 -2,-0.3 2,-0.3 0.092 124.2 73.6 -97.1 20.9 -2.6 -30.2 -31.8 77 85 A V E < + d 0 109B 2 -3,-0.9 2,-0.3 31,-0.2 33,-0.2 -0.860 47.1 159.8-129.7 165.8 -6.4 -30.5 -32.3 78 86 A E E - d 0 110B 9 31,-0.8 33,-2.1 -2,-0.3 2,-0.5 -0.874 32.8-124.7-179.2 146.7 -8.9 -33.1 -33.5 79 87 A T E -Cd 72 111B 0 -7,-0.9 -8,-1.3 -2,-0.3 -7,-1.1 -0.912 26.4-155.6-105.7 127.2 -12.6 -33.8 -33.2 80 88 A I E -Cd 70 112B 4 31,-3.9 33,-3.3 -2,-0.5 2,-0.8 -0.888 8.8-149.3-106.1 135.9 -13.5 -37.3 -31.9 81 89 A D E -Cd 69 113B 39 -12,-4.0 -12,-2.1 -2,-0.4 33,-0.2 -0.892 7.0-165.5-105.4 102.2 -16.8 -39.1 -32.6 82 90 A A - 0 0 0 31,-2.4 3,-0.3 -2,-0.8 32,-0.2 0.575 32.0-127.2 -62.6 -13.5 -17.5 -41.3 -29.5 83 91 A D S S- 0 0 50 1,-0.2 -16,-0.2 30,-0.2 31,-0.1 0.882 70.3 -53.7 64.1 43.6 -20.2 -43.3 -31.4 84 92 A H S S+ 0 0 64 30,-1.7 -21,-2.3 29,-0.2 -1,-0.2 0.760 95.4 167.5 62.1 29.1 -22.8 -42.7 -28.7 85 93 A A - 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