==== 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 02-OCT-01 1GN3 . COMPND 2 MOLECULE: SUPEROXIDE DISMUTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR K.A.BUNTING,J.B.COOPER,M.O.BADASSO,I.J.TICKLE,M.NEWTON, . 396 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16418.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 308 77.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 11.6 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 . 2 0.5 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 . 16 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 174 43.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 3.5 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 2 0 2 0 2 2 2 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 5 0 0 0 0 0 2 2 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 0 0 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 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 A 0 0 119 0, 0.0 2,-0.1 0, 0.0 331,-0.0 0.000 360.0 360.0 360.0-145.4 9.5 51.1 -10.7 2 3 A E - 0 0 147 37,-0.0 2,-0.2 38,-0.0 34,-0.0 -0.539 360.0-112.4 -91.0 169.3 11.3 52.3 -13.8 3 4 A Y - 0 0 8 33,-0.3 2,-0.3 -2,-0.1 37,-0.1 -0.566 42.9-161.7 -78.2 152.9 14.8 51.4 -15.0 4 5 A T - 0 0 95 -2,-0.2 33,-0.0 36,-0.0 29,-0.0 -0.987 25.5-104.3-138.6 149.5 16.9 54.6 -14.8 5 6 A L - 0 0 52 -2,-0.3 2,-0.1 28,-0.1 28,-0.0 -0.503 47.4-132.7 -73.4 126.2 20.1 55.8 -16.3 6 7 A P - 0 0 37 0, 0.0 2,-0.2 0, 0.0 27,-0.1 -0.386 13.4-107.0 -80.1 158.4 22.8 55.5 -13.5 7 8 A D - 0 0 142 -2,-0.1 2,-0.2 1,-0.1 0, 0.0 -0.506 30.3-117.5 -83.1 143.1 25.4 58.0 -12.5 8 9 A L - 0 0 27 -2,-0.2 -1,-0.1 2,-0.2 4,-0.1 -0.523 9.9-136.2 -82.8 151.9 29.1 57.5 -13.2 9 10 A D S S+ 0 0 110 -2,-0.2 2,-0.3 70,-0.1 -1,-0.1 0.267 87.3 37.9 -86.6 17.0 31.5 57.2 -10.3 10 11 A W S S- 0 0 35 73,-0.0 2,-0.2 74,-0.0 -2,-0.2 -0.988 93.3 -82.8-161.7 165.8 33.7 59.6 -12.3 11 12 A D > - 0 0 125 -2,-0.3 3,-3.3 1,-0.1 4,-0.3 -0.610 48.4-110.9 -73.2 136.2 34.0 62.5 -14.5 12 13 A Y G > S+ 0 0 68 1,-0.3 3,-0.5 -2,-0.2 12,-0.2 0.760 117.9 44.2 -39.7 -37.0 33.5 61.8 -18.2 13 14 A G G > S+ 0 0 20 1,-0.2 3,-2.9 2,-0.1 -1,-0.3 0.566 77.6 106.5 -93.4 2.8 37.2 62.4 -18.9 14 15 A A G < S+ 0 0 35 -3,-3.3 -1,-0.2 1,-0.3 -2,-0.1 0.750 78.2 58.5 -42.2 -33.1 38.6 60.4 -16.0 15 16 A L G <> S+ 0 0 1 -3,-0.5 4,-1.5 -4,-0.3 -1,-0.3 0.432 85.0 152.8 -85.7 -4.1 39.5 57.8 -18.5 16 17 A E T <4 + 0 0 117 -3,-2.9 4,-0.1 1,-0.3 -3,-0.0 -0.519 57.2 22.9 -71.3 161.8 41.8 59.6 -21.0 17 18 A P T 4 S+ 0 0 86 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 -0.952 125.0 51.4 -88.1 -5.5 43.7 59.0 -22.6 18 19 A H T 4 S+ 0 0 58 -3,-0.3 2,-0.3 1,-0.2 -2,-0.3 0.737 124.0 18.4 -48.9 -35.1 42.6 55.4 -22.8 19 20 A I S < S- 0 0 5 -4,-1.5 -1,-0.2 -6,-0.1 2,-0.1 -0.981 92.2-106.6-139.8 128.5 39.0 56.2 -23.7 20 21 A S > - 0 0 16 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 -0.276 10.2-144.7 -66.4 131.0 37.8 59.6 -25.0 21 22 A G H > S+ 0 0 9 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.952 107.0 60.3 -49.7 -44.5 35.9 61.7 -22.6 22 23 A Q H > S+ 0 0 117 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.893 105.9 46.1 -45.2 -52.3 34.0 62.6 -25.8 23 24 A I H > S+ 0 0 6 1,-0.2 4,-3.6 2,-0.2 5,-0.2 0.938 108.1 55.4 -58.9 -53.7 33.0 58.9 -26.1 24 25 A N H X S+ 0 0 2 -4,-2.9 4,-2.8 -12,-0.2 5,-0.3 0.856 108.7 48.5 -49.6 -42.3 32.1 58.5 -22.5 25 26 A E H X>S+ 0 0 108 -4,-2.4 4,-2.3 -5,-0.2 5,-0.7 0.994 114.6 43.0 -60.8 -62.1 29.6 61.3 -22.7 26 27 A L H X>S+ 0 0 60 -4,-2.2 4,-2.1 1,-0.2 5,-1.7 0.919 116.8 49.1 -49.5 -48.8 28.0 60.2 -25.9 27 28 A H H <>S+ 0 0 4 -4,-3.6 5,-3.7 3,-0.2 6,-0.3 0.981 120.9 32.7 -56.7 -60.8 27.9 56.6 -24.7 28 29 A H H <>S+ 0 0 11 -4,-2.8 5,-2.1 -5,-0.2 -2,-0.2 0.992 128.2 35.2 -58.8 -69.8 26.4 57.4 -21.3 29 30 A S H <5S+ 0 0 34 -4,-2.3 -1,-0.2 -5,-0.3 -3,-0.2 0.716 133.7 24.1 -63.3 -24.2 24.2 60.3 -22.0 30 31 A K T X>X S+ 0 0 84 -4,-2.2 4,-2.8 2,-0.2 3,-0.9 0.919 104.8 50.9 -67.9 -53.9 18.4 55.2 -24.8 35 36 A Y H X S+ 0 0 69 -4,-3.1 4,-1.7 1,-0.2 3,-1.0 0.987 107.0 47.2 -69.4 -62.5 8.9 51.3 -23.1 42 43 A A H 3X S+ 0 0 6 -4,-2.5 4,-2.4 1,-0.3 5,-0.2 0.807 111.1 53.8 -43.4 -39.9 8.8 47.6 -23.9 43 44 A V H 3X S+ 0 0 16 -4,-2.1 4,-1.4 -5,-0.4 -1,-0.3 0.956 109.2 49.9 -56.0 -49.7 7.8 46.8 -20.4 44 45 A A H S+ 0 0 7 -4,-2.9 5,-1.9 1,-0.2 3,-0.2 0.964 111.3 42.7 -59.5 -51.7 -0.9 44.1 -24.3 50 51 A R H ><5S+ 0 0 22 -4,-2.5 3,-1.3 1,-0.2 -1,-0.2 0.897 110.4 56.2 -64.0 -37.5 -2.1 42.1 -21.5 51 52 A A H 3<5S+ 0 0 66 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.849 117.0 35.9 -67.9 -23.2 -4.5 44.8 -20.4 52 53 A K T 3<5S- 0 0 119 -4,-1.9 -1,-0.3 -3,-0.2 -2,-0.2 0.317 104.3-130.9-106.7 8.1 -6.1 44.6 -23.9 53 54 A E T < 5 + 0 0 135 -3,-1.3 2,-0.5 -4,-0.2 -3,-0.2 0.753 67.9 128.7 44.6 39.4 -5.6 40.9 -24.1 54 55 A D < + 0 0 81 -5,-1.9 3,-0.3 -6,-0.2 -1,-0.2 -0.937 25.0 165.2-122.2 98.4 -4.1 41.5 -27.6 55 56 A H > + 0 0 33 -2,-0.5 3,-1.3 1,-0.2 4,-0.2 -0.080 32.0 126.5-108.3 42.5 -0.7 39.8 -28.0 56 57 A S T 3 S+ 0 0 95 1,-0.3 3,-0.4 2,-0.1 -1,-0.2 0.927 80.7 40.8 -62.9 -38.0 -0.6 40.2 -31.8 57 58 A A T >> S+ 0 0 39 -3,-0.3 4,-2.0 1,-0.2 3,-1.3 0.211 74.9 126.3 -95.8 22.5 2.7 41.8 -31.6 58 59 A I H <> S+ 0 0 2 -3,-1.3 4,-2.4 1,-0.3 5,-0.3 0.830 70.6 58.4 -46.2 -41.7 4.2 39.6 -28.9 59 60 A L H 3> S+ 0 0 43 -3,-0.4 4,-0.9 1,-0.3 -1,-0.3 0.836 110.3 42.5 -57.3 -41.0 7.2 38.8 -31.0 60 61 A L H <> S+ 0 0 91 -3,-1.3 4,-2.0 2,-0.2 -1,-0.3 0.832 112.1 52.6 -77.7 -32.9 8.1 42.4 -31.2 61 62 A N H X S+ 0 0 20 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.832 111.3 46.8 -72.0 -34.6 7.4 43.2 -27.6 62 63 A E H X S+ 0 0 0 -4,-2.4 4,-1.9 -5,-0.3 -1,-0.2 0.773 112.0 51.6 -74.7 -28.6 9.6 40.5 -26.4 63 64 A K H X S+ 0 0 71 -4,-0.9 4,-2.5 -5,-0.3 5,-0.2 0.887 113.8 41.7 -76.9 -37.4 12.3 41.5 -28.8 64 65 A N H X S+ 0 0 65 -4,-2.0 4,-2.2 2,-0.2 5,-0.4 0.939 114.9 51.5 -75.8 -36.2 12.3 45.1 -27.7 65 66 A L H X S+ 0 0 0 -4,-2.4 4,-1.6 -5,-0.2 5,-0.3 0.935 114.5 44.4 -63.9 -34.0 12.1 44.1 -24.1 66 67 A A H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 5,-0.3 0.983 113.5 48.6 -68.1 -56.0 15.0 41.8 -24.5 67 68 A F H X S+ 0 0 50 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.821 116.9 38.1 -54.8 -42.4 17.2 44.2 -26.5 68 69 A N H X S+ 0 0 15 -4,-2.2 4,-3.0 -5,-0.2 5,-0.2 0.905 114.4 50.5 -85.1 -34.7 16.9 47.2 -24.3 69 70 A L H X S+ 0 0 0 -4,-1.6 4,-3.5 -5,-0.4 -2,-0.2 0.909 114.3 50.2 -63.4 -34.0 16.9 45.6 -20.9 70 71 A A H X S+ 0 0 0 -4,-2.2 4,-2.9 -5,-0.3 5,-0.4 0.938 111.1 43.8 -68.9 -50.6 20.0 43.9 -22.2 71 72 A G H X S+ 0 0 0 -4,-2.0 4,-3.0 -5,-0.3 5,-0.2 0.958 116.2 51.2 -63.0 -33.8 21.8 46.9 -23.4 72 73 A H H X S+ 0 0 4 -4,-3.0 4,-1.9 -37,-0.2 -2,-0.2 0.983 110.7 47.1 -61.9 -52.6 20.7 48.6 -20.2 73 74 A V H >X S+ 0 0 14 -4,-3.5 4,-1.7 -5,-0.2 3,-0.6 0.984 116.0 44.4 -57.7 -49.9 22.0 45.7 -18.1 74 75 A N H 3X S+ 0 0 1 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.933 111.8 50.3 -62.8 -43.8 25.4 45.6 -20.0 75 76 A H H 3X S+ 0 0 0 -4,-3.0 4,-1.7 -5,-0.4 -1,-0.2 0.830 107.1 56.3 -63.4 -28.7 26.1 49.3 -20.1 76 77 A T H < S+ 0 0 10 -4,-1.7 3,-0.8 -3,-0.4 -2,-0.2 0.929 111.8 47.1 -58.1 -53.2 30.4 51.6 -16.2 80 81 A K H 3< S+ 0 0 89 -4,-1.3 108,-0.3 1,-0.3 -1,-0.2 0.621 107.1 57.6 -59.0 -31.0 31.3 49.9 -12.9 81 82 A N H 3< S+ 0 0 0 -4,-2.1 104,-3.3 -5,-0.2 -1,-0.3 0.814 96.4 80.5 -75.2 -24.4 33.9 47.8 -14.5 82 83 A L B << +A 184 0A 1 -4,-1.2 102,-0.2 -3,-0.8 106,-0.0 -0.495 57.7 165.1 -83.2 153.0 35.6 50.9 -15.6 83 84 A S > - 0 0 15 100,-2.0 3,-1.1 -2,-0.2 103,-0.1 -0.891 41.0-144.0-164.9 140.2 37.8 52.9 -13.3 84 85 A P T 3 S+ 0 0 50 0, 0.0 -1,-0.1 0, 0.0 100,-0.1 0.920 110.7 44.4 -70.2 -39.9 40.4 55.6 -13.4 85 86 A N T 3 S+ 0 0 157 98,-0.1 98,-0.1 2,-0.0 99,-0.1 0.318 100.6 109.5 -88.2 25.4 42.4 54.1 -10.5 86 87 A G < + 0 0 21 -3,-1.1 99,-0.3 97,-0.2 2,-0.3 -0.081 38.0 76.6 -86.2-174.8 42.0 50.7 -12.2 87 88 A G + 0 0 13 97,-3.5 99,-0.2 96,-0.1 95,-0.1 -0.720 45.1 78.1 117.2-174.1 44.4 48.5 -14.0 88 89 A D S S- 0 0 146 -2,-0.3 96,-0.1 93,-0.0 -1,-0.1 -0.359 90.6 -44.8 56.7-128.4 47.2 46.0 -13.4 89 90 A K - 0 0 105 -2,-0.1 6,-0.1 1,-0.1 2,-0.0 -0.808 54.5 -94.7-130.0 169.0 45.9 42.7 -12.4 90 91 A P - 0 0 10 0, 0.0 2,-0.3 0, 0.0 97,-0.1 -0.385 41.7-151.2 -74.4 160.8 43.4 41.0 -10.1 91 92 A T >> - 0 0 91 95,-0.1 4,-1.2 4,-0.1 3,-0.7 -0.826 43.9 -6.0-127.8 174.7 44.5 39.8 -6.6 92 93 A G H 3> S+ 0 0 57 -2,-0.3 4,-2.2 1,-0.2 5,-0.1 -0.222 121.8 5.0 52.5-127.3 43.7 37.2 -4.1 93 94 A E H 3> S+ 0 0 125 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.917 135.4 44.3 -57.4 -54.4 40.6 35.0 -4.6 94 95 A L H <> S+ 0 0 1 -3,-0.7 4,-2.5 2,-0.2 -2,-0.2 0.875 111.8 53.2 -58.7 -49.7 39.7 36.3 -8.1 95 96 A A H X S+ 0 0 26 -4,-1.2 4,-2.1 1,-0.2 5,-0.2 0.942 112.5 44.6 -55.2 -41.6 43.3 36.2 -9.3 96 97 A A H X S+ 0 0 62 -4,-2.2 4,-2.7 1,-0.2 5,-0.4 0.950 109.4 57.2 -64.6 -44.7 43.5 32.6 -8.2 97 98 A A H X S+ 0 0 13 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.843 107.5 49.8 -46.4 -48.3 40.1 31.9 -9.8 98 99 A I H X S+ 0 0 1 -4,-2.5 4,-3.6 2,-0.2 -1,-0.2 0.897 108.5 48.0 -61.9 -55.6 41.4 33.2 -13.0 99 100 A A H X S+ 0 0 39 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.905 116.2 43.7 -63.9 -36.7 44.6 31.1 -13.2 100 101 A D H < S+ 0 0 152 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.856 118.8 47.6 -76.4 -22.8 42.9 27.9 -12.4 101 102 A A H < S+ 0 0 22 -4,-1.2 -2,-0.2 -5,-0.4 -3,-0.2 0.890 134.9 8.6 -82.9 -30.9 40.2 28.9 -14.7 102 103 A F H < S- 0 0 5 -4,-3.6 2,-2.4 -5,-0.1 -1,-0.2 0.051 102.8-108.5-133.2 24.7 42.2 29.9 -17.7 103 104 A G S < S+ 0 0 49 -4,-1.2 2,-0.3 -5,-0.2 -4,-0.1 -0.177 88.7 3.1 78.7 -59.2 45.7 28.8 -16.7 104 105 A S S > S- 0 0 41 -2,-2.4 4,-2.0 -6,-0.2 5,-0.2 -0.980 76.4-102.6-151.4 175.0 47.1 32.3 -16.1 105 106 A F H > S+ 0 0 24 -2,-0.3 4,-2.6 1,-0.2 5,-0.1 0.878 124.8 49.4 -72.1 -27.3 46.1 35.9 -16.1 106 107 A D H > S+ 0 0 83 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.803 107.2 54.7 -73.5 -27.5 47.8 36.3 -19.5 107 108 A K H > S+ 0 0 63 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.934 111.9 44.3 -68.6 -38.1 46.0 33.2 -20.8 108 109 A F H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.929 111.0 52.1 -70.6 -44.9 42.8 34.7 -19.8 109 110 A R H X S+ 0 0 78 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.974 109.5 52.3 -49.6 -57.4 43.5 38.1 -21.2 110 111 A A H X S+ 0 0 33 -4,-1.9 4,-2.4 1,-0.3 -1,-0.2 0.879 112.1 42.3 -41.2 -62.7 44.5 36.6 -24.5 111 112 A Q H X S+ 0 0 1 -4,-2.1 4,-2.8 1,-0.2 -1,-0.3 0.854 113.7 54.3 -60.8 -36.1 41.3 34.6 -24.9 112 113 A F H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.873 108.8 48.3 -66.7 -36.2 39.3 37.6 -23.7 113 114 A H H X S+ 0 0 51 -4,-3.1 4,-2.7 -5,-0.2 -1,-0.2 0.909 112.2 47.5 -68.5 -43.1 40.9 39.7 -26.3 114 115 A A H X S+ 0 0 12 -4,-2.4 4,-1.1 -5,-0.2 -2,-0.2 0.930 109.6 55.7 -63.2 -44.3 40.3 37.2 -29.1 115 116 A A H >< S+ 0 0 0 -4,-2.8 3,-0.7 1,-0.2 -2,-0.2 0.966 114.8 37.4 -46.8 -62.2 36.7 36.8 -27.9 116 117 A A H >< S+ 0 0 1 -4,-2.1 3,-1.2 1,-0.2 -1,-0.2 0.864 112.1 55.9 -60.0 -50.5 36.1 40.5 -28.2 117 118 A T H 3< S+ 0 0 20 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.612 105.3 51.3 -68.7 -10.7 38.1 41.3 -31.4 118 119 A T T << + 0 0 46 -4,-1.1 -1,-0.2 -3,-0.7 -2,-0.1 0.178 68.5 137.0-112.6 25.0 36.3 38.8 -33.6 119 120 A V < - 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