==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 04-FEB-02 1GUY . COMPND 2 MOLECULE: MALATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CHLOROFLEXUS AURANTIACUS; . AUTHOR B.DALHUS,M.SARINEN,U.H.SAUER,P.EKLUND,K.JOHANSSON, . 596 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25885.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 458 76.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 60 10.1 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 . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 49 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 217 36.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.3 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 0 0 2 2 0 6 0 0 3 2 0 1 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 6 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 PARALLEL BRIDGES PER LADDER . 2 4 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 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 0 245 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 120.1 83.3 50.1 -4.6 2 2 A R - 0 0 131 1,-0.1 25,-0.1 25,-0.0 24,-0.1 -0.149 360.0 -90.4 -65.4 163.2 81.4 50.4 -1.3 3 3 A K - 0 0 99 23,-0.4 25,-2.5 68,-0.0 2,-0.4 -0.341 41.5-135.6 -69.4 158.7 77.6 50.2 -1.2 4 4 A K E -a 28 0A 53 23,-0.2 68,-2.9 66,-0.1 69,-1.3 -0.982 18.4-172.2-126.4 127.7 75.9 53.6 -1.4 5 5 A I E -ab 29 73A 0 23,-3.1 25,-2.8 -2,-0.4 2,-0.5 -0.973 4.4-164.2-121.1 123.3 73.0 54.7 0.8 6 6 A S E -ab 30 74A 0 67,-2.4 69,-3.2 -2,-0.5 2,-0.6 -0.920 1.2-163.5-109.7 130.6 71.1 58.0 0.1 7 7 A I E -ab 31 75A 0 23,-3.4 25,-2.9 -2,-0.5 2,-0.7 -0.953 7.1-154.7-114.7 114.4 68.8 59.5 2.8 8 8 A I E S+ab 32 76A 3 67,-3.4 69,-2.7 -2,-0.6 25,-0.2 -0.808 72.7 36.5 -91.5 113.6 66.3 62.1 1.5 9 9 A G - 0 0 3 23,-3.5 24,-0.2 -2,-0.7 2,-0.1 0.518 64.1-152.3 109.1 102.3 65.4 64.4 4.4 10 10 A A + 0 0 0 4,-0.2 23,-0.1 21,-0.1 68,-0.1 -0.177 56.8 115.4 -97.6 39.8 68.1 65.4 6.9 11 11 A G S > S- 0 0 32 66,-0.5 4,-2.8 -2,-0.1 5,-0.4 0.078 88.2 -61.0 -87.4-155.0 65.8 65.9 9.8 12 12 A F H > S+ 0 0 130 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.933 135.4 38.5 -58.4 -51.5 65.6 64.0 13.1 13 13 A V H > S+ 0 0 35 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.927 119.5 47.2 -67.8 -45.1 64.8 60.6 11.6 14 14 A G H > S+ 0 0 0 63,-0.4 4,-1.7 2,-0.2 -2,-0.2 0.936 115.2 43.2 -63.1 -48.7 67.0 61.0 8.6 15 15 A S H X S+ 0 0 25 -4,-2.8 4,-1.6 1,-0.2 -1,-0.2 0.873 114.9 50.4 -66.8 -36.7 70.1 62.2 10.4 16 16 A T H X S+ 0 0 14 -4,-1.8 4,-2.2 -5,-0.4 -1,-0.2 0.855 107.3 54.2 -69.9 -32.1 69.6 59.6 13.2 17 17 A T H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.875 106.0 53.3 -67.4 -35.1 69.3 56.9 10.6 18 18 A A H X S+ 0 0 0 -4,-1.7 4,-2.7 2,-0.2 -1,-0.2 0.886 107.4 52.8 -64.4 -38.5 72.6 58.1 9.2 19 19 A H H X S+ 0 0 109 -4,-1.6 4,-1.9 2,-0.2 -2,-0.2 0.964 110.6 43.8 -62.1 -55.2 74.1 57.7 12.7 20 20 A W H X S+ 0 0 105 -4,-2.2 4,-0.8 1,-0.2 -1,-0.2 0.890 117.7 47.8 -57.0 -41.6 73.0 54.1 13.2 21 21 A L H ><>S+ 0 0 2 -4,-2.1 5,-1.0 -5,-0.2 3,-0.5 0.894 107.8 53.2 -67.5 -44.2 74.1 53.2 9.6 22 22 A A H ><5S+ 0 0 0 -4,-2.7 3,-1.9 1,-0.2 -2,-0.2 0.921 104.3 55.2 -59.7 -46.6 77.5 54.9 9.9 23 23 A A H 3<5S+ 0 0 58 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.777 105.0 54.6 -58.6 -28.3 78.5 53.0 13.0 24 24 A K T <<5S- 0 0 94 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.555 100.8-138.2 -83.3 -8.9 77.7 49.7 11.2 25 25 A E T < 5 + 0 0 100 -3,-1.9 -3,-0.2 -4,-0.4 -2,-0.1 0.923 50.6 148.3 51.3 51.0 80.1 50.7 8.4 26 26 A L < - 0 0 18 -5,-1.0 -23,-0.4 1,-0.3 2,-0.3 0.650 62.8 -55.4 -88.7 -19.7 77.6 49.3 5.8 27 27 A G S S- 0 0 4 -6,-0.2 -1,-0.3 -25,-0.1 -23,-0.2 -0.933 73.6 -45.5 162.0 177.1 78.5 51.8 3.0 28 28 A D E -a 4 0A 38 -25,-2.5 -23,-3.1 -2,-0.3 2,-0.4 -0.442 53.3-144.8 -73.2 146.5 78.9 55.4 2.0 29 29 A I E -ac 5 59A 1 29,-3.1 31,-2.4 -25,-0.2 2,-0.5 -0.933 12.5-165.9-119.9 135.5 76.0 57.7 3.1 30 30 A V E -ac 6 60A 8 -25,-2.8 -23,-3.4 -2,-0.4 2,-0.6 -0.982 7.0-161.0-119.1 124.3 74.6 60.7 1.3 31 31 A L E -ac 7 61A 2 29,-3.0 31,-2.6 -2,-0.5 2,-0.4 -0.933 14.5-175.2-106.5 118.1 72.3 63.0 3.2 32 32 A L E +ac 8 62A 3 -25,-2.9 -23,-3.5 -2,-0.6 2,-0.3 -0.886 11.4 153.9-117.2 146.7 70.1 65.2 1.0 33 33 A D - 0 0 28 29,-1.6 4,-0.1 -2,-0.4 45,-0.0 -0.962 46.6-123.9-157.6 167.0 67.7 68.0 1.9 34 34 A I S S+ 0 0 147 -2,-0.3 2,-0.5 2,-0.1 29,-0.1 0.659 89.4 88.1 -90.6 -19.4 66.1 71.1 0.4 35 35 A V S S- 0 0 76 1,-0.1 3,-0.2 -3,-0.0 2,-0.1 -0.701 83.6-125.6 -82.8 123.2 67.4 73.3 3.3 36 36 A E S S+ 0 0 165 -2,-0.5 2,-0.8 1,-0.2 -2,-0.1 -0.400 84.9 9.6 -70.0 142.2 70.9 74.6 2.5 37 37 A G S > S+ 0 0 43 1,-0.1 4,-2.9 -2,-0.1 5,-0.2 -0.188 104.1 89.9 86.9 -44.6 73.6 74.0 5.0 38 38 A V H > S+ 0 0 56 -2,-0.8 4,-2.3 1,-0.2 5,-0.2 0.932 92.9 38.0 -53.5 -55.8 71.7 71.6 7.3 39 39 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.906 116.8 52.4 -66.5 -37.5 72.6 68.3 5.5 40 40 A Q H > S+ 0 0 68 1,-0.2 4,-2.0 2,-0.2 21,-0.2 0.915 112.7 46.0 -61.7 -42.0 76.2 69.5 4.9 41 41 A G H X S+ 0 0 42 -4,-2.9 4,-2.1 2,-0.2 -1,-0.2 0.908 114.2 44.7 -68.1 -45.2 76.6 70.3 8.5 42 42 A K H X S+ 0 0 74 -4,-2.3 4,-2.3 -5,-0.2 5,-0.2 0.882 114.1 50.5 -67.6 -38.5 75.1 67.2 10.0 43 43 A A H X S+ 0 0 1 -4,-2.3 4,-2.3 -5,-0.2 -2,-0.2 0.929 112.1 46.4 -64.8 -46.4 77.0 65.0 7.6 44 44 A L H X S+ 0 0 95 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.888 111.4 52.4 -62.9 -41.6 80.4 66.7 8.4 45 45 A D H < S+ 0 0 111 -4,-2.1 4,-0.3 1,-0.2 -2,-0.2 0.937 113.3 43.0 -60.8 -47.8 79.7 66.5 12.1 46 46 A L H >< S+ 0 0 26 -4,-2.3 3,-1.1 1,-0.2 4,-0.4 0.864 111.2 56.5 -67.3 -34.9 79.0 62.7 11.9 47 47 A Y H >< S+ 0 0 90 -4,-2.3 3,-1.4 1,-0.3 -1,-0.2 0.873 101.1 57.3 -63.4 -38.0 82.0 62.3 9.6 48 48 A E T 3< S+ 0 0 126 -4,-2.1 -1,-0.3 1,-0.3 4,-0.2 0.563 97.9 61.8 -73.1 -6.7 84.3 63.9 12.2 49 49 A A T X> S+ 0 0 30 -3,-1.1 4,-2.0 -4,-0.3 3,-1.0 0.641 80.4 89.7 -89.8 -15.1 83.2 61.2 14.6 50 50 A S H <>>S+ 0 0 16 -3,-1.4 4,-1.9 -4,-0.4 5,-0.9 0.820 81.5 52.8 -52.5 -40.1 84.7 58.5 12.4 51 51 A P H 345S+ 0 0 108 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.827 111.4 48.7 -67.7 -28.2 88.2 58.5 13.9 52 52 A I H <45S+ 0 0 141 -3,-1.0 -2,-0.2 -4,-0.2 -3,-0.1 0.925 121.0 32.1 -75.8 -46.6 86.7 58.0 17.3 53 53 A E H <5S- 0 0 139 -4,-2.0 -3,-0.2 2,-0.1 -1,-0.2 0.615 106.2-125.6 -86.4 -16.1 84.4 55.1 16.5 54 54 A G T <5 + 0 0 52 -4,-1.9 2,-0.4 -5,-0.3 -4,-0.1 0.803 56.2 142.0 79.1 30.8 86.6 53.7 13.9 55 55 A F < - 0 0 10 -5,-0.9 2,-0.9 -6,-0.1 -1,-0.2 -0.877 41.1-149.7-109.1 138.3 84.4 53.5 10.8 56 56 A D + 0 0 111 -2,-0.4 2,-0.4 -31,-0.1 -28,-0.0 -0.764 48.0 124.2-105.3 86.3 85.5 54.2 7.3 57 57 A V - 0 0 5 -2,-0.9 2,-0.4 -10,-0.1 -29,-0.1 -0.996 58.0-123.6-142.3 137.2 82.4 55.5 5.5 58 58 A R - 0 0 159 -2,-0.4 -29,-3.1 2,-0.0 2,-0.5 -0.681 23.3-168.3 -81.1 131.2 82.0 58.8 3.6 59 59 A V E +c 29 0A 3 -2,-0.4 2,-0.4 -31,-0.2 -29,-0.2 -0.967 14.1 175.6-120.9 109.5 79.1 60.9 5.0 60 60 A T E -c 30 0A 64 -31,-2.4 -29,-3.0 -2,-0.5 2,-0.4 -0.947 20.3-147.0-122.1 139.4 78.3 63.7 2.6 61 61 A G E +c 31 0A 20 -2,-0.4 2,-0.3 -21,-0.2 -29,-0.2 -0.808 27.1 164.4-101.9 144.2 75.6 66.3 2.8 62 62 A T E -c 32 0A 9 -31,-2.6 -29,-1.6 -2,-0.4 3,-0.0 -0.979 43.6-157.6-154.7 164.0 74.0 67.8 -0.4 63 63 A N S S+ 0 0 53 -2,-0.3 2,-0.5 -31,-0.2 -31,-0.1 0.275 78.3 91.9-120.1 -1.2 71.1 69.7 -1.9 64 64 A N > - 0 0 89 1,-0.1 3,-1.4 2,-0.0 4,-0.2 -0.871 62.9-155.9-104.1 123.0 71.8 68.2 -5.3 65 65 A Y G > S+ 0 0 26 -2,-0.5 3,-2.1 1,-0.3 4,-0.2 0.759 89.1 76.2 -65.2 -25.3 70.0 65.0 -6.4 66 66 A A G > S+ 0 0 59 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.794 87.3 62.5 -56.9 -26.6 72.8 64.2 -8.8 67 67 A D G < S+ 0 0 78 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.656 93.7 61.2 -74.1 -16.3 74.9 63.2 -5.8 68 68 A T G X S+ 0 0 0 -3,-2.1 3,-0.8 -4,-0.2 -1,-0.2 0.385 77.2 135.2 -90.3 3.6 72.4 60.4 -5.0 69 69 A A T < + 0 0 23 -3,-1.1 32,-0.2 1,-0.2 31,-0.1 -0.186 67.9 12.1 -56.9 142.2 73.1 58.6 -8.3 70 70 A N T 3 S+ 0 0 122 30,-2.5 -1,-0.2 1,-0.2 2,-0.2 0.851 83.5 167.5 60.0 39.5 73.6 54.9 -8.3 71 71 A S < - 0 0 4 -3,-0.8 32,-0.2 1,-0.1 -66,-0.2 -0.560 34.1-151.3 -81.3 149.6 72.5 54.4 -4.7 72 72 A D S S+ 0 0 60 -68,-2.9 33,-1.7 1,-0.3 2,-0.3 0.729 86.2 20.9 -88.9 -27.4 71.8 50.8 -3.6 73 73 A V E -bd 5 105A 0 -69,-1.3 -67,-2.4 31,-0.2 2,-0.5 -0.999 65.7-160.3-143.8 138.3 69.2 52.0 -1.2 74 74 A I E -bd 6 106A 2 31,-2.5 33,-3.0 -2,-0.3 2,-0.5 -0.984 8.7-162.6-121.3 121.7 67.2 55.2 -0.9 75 75 A V E -bd 7 107A 0 -69,-3.2 -67,-3.4 -2,-0.5 2,-0.7 -0.911 4.7-156.2-106.3 128.5 65.6 56.1 2.4 76 76 A V E +bd 8 108A 0 31,-2.6 33,-1.9 -2,-0.5 34,-0.8 -0.892 32.7 146.0-111.3 108.6 62.8 58.7 2.3 77 77 A T + 0 0 17 -69,-2.7 -66,-0.5 -2,-0.7 -63,-0.4 -0.506 38.5 106.1-134.6 61.2 62.3 60.6 5.6 78 78 A S + 0 0 30 -68,-0.1 -69,-0.1 8,-0.1 -1,-0.1 0.375 40.5 128.6-122.4 1.7 61.3 64.0 4.4 79 79 A G 0 0 30 1,-0.1 7,-0.1 -3,-0.1 8,-0.0 -0.159 360.0 360.0 -60.9 154.2 57.5 64.2 5.1 80 80 A A 0 0 94 2,-0.2 31,-0.2 31,-0.2 -1,-0.1 -0.463 360.0 360.0 -72.3 360.0 56.0 67.1 7.0 81 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 82 91 A L > 0 0 148 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -45.7 48.3 66.4 5.4 83 92 A I H > + 0 0 47 2,-0.2 4,-1.3 3,-0.2 5,-0.1 0.809 360.0 48.8 -75.7 -30.7 47.9 63.8 2.7 84 93 A K H > S+ 0 0 142 2,-0.2 4,-2.4 3,-0.2 5,-0.2 0.941 111.4 47.4 -72.6 -50.4 48.3 66.6 0.1 85 94 A V H > S+ 0 0 73 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.953 117.6 40.9 -56.1 -55.8 51.4 68.1 1.7 86 95 A N H X S+ 0 0 1 -4,-1.8 4,-3.0 1,-0.2 -1,-0.2 0.806 112.2 56.5 -65.4 -30.9 53.2 64.8 2.1 87 96 A A H X S+ 0 0 6 -4,-1.3 4,-2.6 2,-0.2 -1,-0.2 0.913 109.1 45.6 -67.7 -42.7 52.0 63.5 -1.3 88 97 A D H X S+ 0 0 74 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.919 115.2 47.8 -65.4 -43.0 53.5 66.5 -3.1 89 98 A I H X S+ 0 0 51 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.951 114.0 46.6 -61.5 -50.2 56.7 66.2 -1.1 90 99 A T H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 5,-0.3 0.907 112.2 49.4 -59.9 -44.9 56.9 62.4 -1.8 91 100 A R H X S+ 0 0 108 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.907 112.0 50.2 -62.0 -40.3 56.2 62.8 -5.5 92 101 A A H X S+ 0 0 44 -4,-2.3 4,-1.1 -5,-0.2 -2,-0.2 0.915 113.8 44.0 -64.1 -44.7 58.9 65.5 -5.7 93 102 A C H X S+ 0 0 11 -4,-2.5 4,-2.0 2,-0.2 5,-0.2 0.939 116.8 43.6 -67.0 -50.2 61.5 63.4 -3.9 94 103 A I H X S+ 0 0 2 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.894 108.7 56.1 -65.3 -43.0 60.9 60.1 -5.8 95 104 A S H < S+ 0 0 57 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.864 115.2 39.2 -60.1 -34.8 60.6 61.6 -9.3 96 105 A Q H < S+ 0 0 96 -4,-1.1 4,-0.4 -5,-0.2 -1,-0.2 0.833 124.0 38.3 -83.7 -33.3 64.0 63.2 -9.0 97 106 A A H >X S+ 0 0 2 -4,-2.0 3,-1.3 -5,-0.2 4,-0.8 0.941 104.5 61.5 -83.6 -52.6 65.8 60.3 -7.2 98 107 A A G >< S+ 0 0 3 -4,-2.2 3,-1.3 1,-0.3 6,-0.2 0.848 99.8 55.5 -44.2 -49.5 64.4 57.2 -8.7 99 108 A P G 34 S+ 0 0 90 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.820 106.6 51.8 -57.5 -32.1 65.7 57.9 -12.3 100 109 A L G <4 S+ 0 0 65 -3,-1.3 -30,-2.5 -4,-0.4 -2,-0.2 0.611 117.1 37.5 -81.6 -13.3 69.3 58.3 -11.0 101 110 A S X< + 0 0 1 -3,-1.3 3,-1.7 -4,-0.8 -1,-0.2 -0.548 65.2 166.6-138.7 70.7 69.3 54.9 -9.1 102 111 A P T 3 S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.662 78.8 47.4 -59.0 -21.9 67.3 52.4 -11.3 103 112 A N T 3 S+ 0 0 136 -32,-0.2 2,-0.1 2,-0.1 -5,-0.0 0.332 89.3 116.0-104.8 8.1 68.5 49.4 -9.3 104 113 A A < - 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