==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 23-AUG-00 1FNU . COMPND 2 MOLECULE: EXOTOXIN TYPE A PRECURSOR (ALLELE 1); . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PYOGENES PHAGE T12; . AUTHOR C.A.EARHART,G.M.VATH,M.ROGGIANI,P.M.SCHLIEVERT,D.H.OHLENDORF . 884 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38823.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 545 61.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 5.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 205 23.2 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 . 8 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.3 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 . 63 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 13.3 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+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 4 0 0 0 8 0 0 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 8 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 . 12 0 8 11 1 1 1 2 2 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 . 4 4 0 8 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 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 Q 0 0 89 0, 0.0 180,-0.1 0, 0.0 183,-0.0 0.000 360.0 360.0 360.0 96.2 25.1 57.8 0.1 2 2 A Q - 0 0 137 1,-0.1 3,-0.1 178,-0.0 181,-0.1 -0.433 360.0 -87.7 -55.3 135.8 28.5 59.3 -0.9 3 3 A D - 0 0 56 1,-0.1 -1,-0.1 179,-0.1 170,-0.0 -0.151 58.8 -88.5 -51.0 140.0 30.8 57.0 1.1 4 4 A P - 0 0 15 0, 0.0 -1,-0.1 0, 0.0 167,-0.0 -0.134 29.8-130.1 -55.0 141.4 31.3 58.5 4.5 5 5 A D >> - 0 0 69 -3,-0.1 3,-1.9 1,-0.1 4,-0.6 -0.704 29.4-115.4 -84.9 141.3 34.1 60.9 5.3 6 6 A P G >4 S+ 0 0 113 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.818 120.3 50.7 -47.4 -33.4 36.1 59.7 8.4 7 7 A S G 34 S+ 0 0 93 1,-0.2 0, 0.0 3,-0.0 0, 0.0 0.586 100.9 64.7 -79.0 -17.1 34.8 62.9 10.3 8 8 A Q G <4 S+ 0 0 77 -3,-1.9 2,-0.2 2,-0.1 -1,-0.2 0.591 83.7 94.8 -80.8 -18.8 31.2 62.0 9.2 9 9 A L S << S- 0 0 23 -4,-0.6 2,-0.4 -3,-0.5 162,-0.1 -0.565 78.8-121.9 -80.1 140.2 31.2 58.8 11.3 10 10 A H - 0 0 54 177,-0.3 2,-0.5 -2,-0.2 160,-0.3 -0.673 23.5-132.2 -80.3 129.9 29.8 58.8 14.8 11 11 A R >> - 0 0 115 -2,-0.4 3,-1.2 1,-0.1 4,-0.6 -0.736 6.1-148.3 -86.1 125.9 32.3 57.7 17.4 12 12 A S G >4 S+ 0 0 7 156,-2.5 3,-0.5 -2,-0.5 -1,-0.1 0.770 91.7 67.9 -63.5 -28.4 30.8 55.1 19.8 13 13 A S G 34 S+ 0 0 66 1,-0.2 -1,-0.2 155,-0.2 155,-0.1 0.617 97.2 53.5 -72.6 -9.8 32.9 56.2 22.8 14 14 A L G <4 S+ 0 0 91 -3,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.718 86.4 109.2 -90.5 -26.6 31.0 59.5 22.9 15 15 A V << - 0 0 18 -4,-0.6 2,-0.5 -3,-0.5 3,-0.5 -0.215 59.7-147.6 -58.7 129.1 27.6 57.8 23.1 16 16 A K S S+ 0 0 97 174,-2.8 176,-0.4 1,-0.2 -1,-0.1 -0.810 84.0 7.9 -94.1 126.4 25.6 57.9 26.3 17 17 A N > + 0 0 51 -2,-0.5 3,-1.9 1,-0.1 -1,-0.2 0.937 69.0 166.4 71.4 45.1 23.6 54.7 26.8 18 18 A L T >> + 0 0 8 -3,-0.5 3,-2.4 1,-0.3 4,-1.9 0.744 65.7 80.7 -63.4 -23.1 24.9 52.7 23.9 19 19 A Q H 3> S+ 0 0 29 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.789 81.1 66.9 -51.2 -30.0 23.3 49.7 25.5 20 20 A N H <4 S+ 0 0 4 -3,-1.9 4,-0.4 2,-0.2 -1,-0.3 0.656 102.6 44.4 -68.4 -18.1 20.0 51.0 23.8 21 21 A I H X> S+ 0 0 0 -3,-2.4 4,-1.6 -4,-0.2 3,-0.8 0.839 111.2 57.5 -85.7 -44.8 21.5 50.3 20.3 22 22 A Y H 3X S+ 0 0 46 -4,-1.9 4,-2.1 139,-0.3 5,-0.4 0.887 104.3 48.7 -48.3 -49.9 22.7 46.9 21.8 23 23 A F H 3X S+ 0 0 58 -4,-2.5 4,-1.2 1,-0.2 -1,-0.2 0.805 106.7 57.7 -69.2 -21.7 19.1 45.8 22.8 24 24 A L H <4 S+ 0 0 9 -3,-0.8 -1,-0.2 -4,-0.4 -2,-0.2 0.886 118.3 30.4 -71.6 -39.6 17.7 46.7 19.3 25 25 A Y H < S+ 0 0 0 -4,-1.6 -2,-0.2 1,-0.1 -1,-0.2 0.667 118.1 51.9 -98.6 -17.4 20.1 44.3 17.5 26 26 A E H < S+ 0 0 49 -4,-2.1 -3,-0.2 -5,-0.3 -2,-0.2 0.799 102.5 76.2 -83.1 -34.1 20.7 41.6 20.1 27 27 A G S < S- 0 0 29 -4,-1.2 -3,-0.0 -5,-0.4 124,-0.0 -0.119 98.0 -87.6 -71.2 169.8 16.9 41.2 20.4 28 28 A D - 0 0 119 1,-0.1 54,-0.3 53,-0.0 -1,-0.1 -0.458 42.2-119.8 -76.2 150.5 14.7 39.4 17.9 29 29 A P - 0 0 31 0, 0.0 2,-0.6 0, 0.0 52,-0.2 -0.403 26.4-107.1 -81.9 172.6 13.3 41.4 14.9 30 30 A V E +A 80 0A 4 50,-3.4 50,-2.9 -2,-0.1 2,-0.4 -0.878 46.1 175.9-101.7 122.1 9.5 41.8 14.3 31 31 A T E +A 79 0A 71 -2,-0.6 2,-0.4 48,-0.2 48,-0.2 -0.996 9.8 170.4-135.2 138.0 8.5 39.7 11.3 32 32 A H E -A 78 0A 32 46,-1.9 46,-2.9 -2,-0.4 2,-0.4 -0.990 17.7-147.8-147.6 138.9 5.2 39.0 9.8 33 33 A E E - 0 0 92 -2,-0.4 44,-0.2 44,-0.2 43,-0.0 -0.893 69.8 -5.6-116.5 132.7 4.1 37.4 6.6 34 34 A N E S+ 0 0 88 -2,-0.4 2,-0.3 42,-0.3 -1,-0.2 0.932 85.1 145.4 56.0 63.0 1.1 38.2 4.4 35 35 A V E -A 76 0A 30 41,-1.8 41,-2.9 -3,-0.2 2,-0.4 -0.871 38.6-139.5-125.6 159.5 -0.7 40.8 6.5 36 36 A K E -A 75 0A 88 -2,-0.3 13,-0.4 39,-0.2 39,-0.1 -0.977 25.7-106.9-127.8 130.7 -2.7 43.8 5.5 37 37 A S - 0 0 5 37,-0.5 11,-0.2 -2,-0.4 3,-0.1 0.058 27.7-169.6 -46.9 163.2 -2.7 47.2 7.2 38 38 A V - 0 0 75 9,-2.6 2,-0.3 1,-0.4 10,-0.2 0.428 58.5 -21.4-134.1 -14.2 -5.8 47.9 9.2 39 39 A D B -C 47 0B 113 8,-1.2 8,-2.3 33,-0.1 -1,-0.4 -0.946 55.1-133.8-177.0-174.2 -5.6 51.6 10.0 40 40 A Q - 0 0 46 -2,-0.3 3,-0.1 6,-0.2 6,-0.1 -0.967 8.6-155.9-163.5 149.0 -3.2 54.5 10.4 41 41 A L S S+ 0 0 23 1,-0.3 2,-0.3 -2,-0.3 -1,-0.1 0.856 88.7 14.7 -90.3 -60.7 -2.5 57.4 12.9 42 42 A L S > S- 0 0 24 1,-0.0 3,-1.8 814,-0.0 -1,-0.3 -0.744 91.2-101.3-111.1 161.0 -0.9 59.9 10.6 43 43 A S T 3 S+ 0 0 6 814,-2.2 26,-0.2 1,-0.3 25,-0.1 0.722 116.7 53.8 -57.4 -19.9 -0.9 59.8 6.7 44 44 A H T 3 S+ 0 0 12 813,-0.3 18,-2.5 24,-0.1 2,-0.3 0.348 100.3 69.3-101.9 9.2 2.6 58.3 6.4 45 45 A D E < - D 0 61B 0 -3,-1.8 2,-0.3 16,-0.2 16,-0.2 -0.764 59.7-153.8-118.9 166.4 2.2 55.4 8.7 46 46 A L E - D 0 60B 0 14,-2.3 14,-2.8 -2,-0.3 2,-0.4 -0.985 10.9-150.2-138.2 140.7 0.3 52.0 8.6 47 47 A I E -CD 39 59B 12 -8,-2.3 -9,-2.6 -2,-0.3 -8,-1.2 -0.892 10.3-158.7-113.2 138.9 -0.8 50.0 11.7 48 48 A Y E - D 0 58B 1 10,-3.1 10,-2.3 -2,-0.4 2,-1.9 -0.952 22.2-133.1-126.5 132.6 -1.1 46.3 11.6 49 49 A N + 0 0 99 -2,-0.4 2,-0.3 -13,-0.4 8,-0.2 -0.667 63.9 130.7 -83.2 77.5 -3.2 44.1 13.9 50 50 A V - 0 0 14 -2,-1.9 2,-0.2 -15,-0.1 -2,-0.1 -0.949 41.7-142.9-132.4 155.2 -0.2 41.7 14.5 51 51 A S + 0 0 73 -2,-0.3 5,-0.2 5,-0.1 -2,-0.0 -0.767 26.4 144.4-118.4 165.8 1.4 40.1 17.6 52 52 A G B > -G 55 0C 25 3,-2.1 3,-1.8 -2,-0.2 2,-0.2 -0.938 64.5 -47.2-176.9 178.0 4.6 39.1 19.2 53 53 A P T 3 S+ 0 0 108 0, 0.0 3,-0.0 0, 0.0 0, 0.0 -0.532 127.3 12.0 -70.6 142.3 6.0 39.1 22.7 54 54 A N T 3 S+ 0 0 67 -2,-0.2 2,-0.3 1,-0.1 -3,-0.0 0.265 123.5 59.5 76.4 -2.5 5.4 42.5 24.3 55 55 A Y B < +G 52 0C 8 -3,-1.8 -3,-2.1 1,-0.1 41,-0.2 -0.996 37.7 176.3-153.5 158.4 3.0 43.7 21.7 56 56 A D S S+ 0 0 20 39,-2.9 2,-0.3 1,-0.3 40,-0.2 0.242 80.5 52.1-141.5 15.7 -0.3 43.2 19.8 57 57 A K E - e 0 96B 66 38,-0.8 40,-1.6 -8,-0.2 2,-0.4 -0.956 68.3-165.4-149.4 129.9 -0.5 46.3 17.6 58 58 A L E -De 48 97B 1 -10,-2.3 -10,-3.1 -2,-0.3 2,-0.4 -0.984 2.4-164.1-126.8 135.9 2.4 47.3 15.3 59 59 A K E -De 47 98B 12 38,-2.4 40,-2.6 -2,-0.4 2,-0.4 -0.950 1.3-166.8-121.9 134.8 3.0 50.5 13.6 60 60 A T E -De 46 99B 0 -14,-2.8 -14,-2.3 -2,-0.4 2,-0.6 -0.987 9.8-151.0-117.9 133.3 5.4 51.3 10.7 61 61 A E E -De 45 100B 28 38,-2.0 40,-2.1 -2,-0.4 -16,-0.2 -0.913 19.2-169.1-103.4 122.5 6.3 54.7 9.6 62 62 A L - 0 0 0 -18,-2.5 141,-0.2 -2,-0.6 140,-0.1 -0.214 39.8 -81.3 -99.9-174.8 7.2 55.0 5.9 63 63 A K S S- 0 0 114 139,-0.2 2,-0.3 1,-0.1 140,-0.1 0.892 93.5 -42.2 -54.0 -47.8 8.7 57.8 3.8 64 64 A N S > S- 0 0 44 -20,-0.1 4,-2.0 -21,-0.1 3,-0.4 -0.913 73.1 -65.0-169.2-177.9 5.6 59.8 3.3 65 65 A Q H > S+ 0 0 41 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.886 125.1 56.3 -54.2 -45.2 1.9 59.8 2.6 66 66 A E H > S+ 0 0 107 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.875 108.0 48.5 -57.2 -41.9 2.4 58.4 -0.9 67 67 A M H > S+ 0 0 37 -3,-0.4 4,-1.8 2,-0.2 5,-0.2 0.925 109.8 49.9 -66.0 -47.2 4.3 55.4 0.4 68 68 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 3,-0.2 0.940 113.4 47.5 -56.6 -47.5 1.8 54.5 3.2 69 69 A T H X S+ 0 0 83 -4,-2.4 4,-0.6 2,-0.2 -1,-0.2 0.871 104.6 61.1 -64.5 -28.1 -1.0 54.6 0.5 70 70 A L H < S+ 0 0 101 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.928 120.6 25.3 -62.9 -41.4 1.1 52.5 -1.9 71 71 A F H >< S+ 0 0 16 -4,-1.8 3,-2.0 -3,-0.2 -34,-0.4 0.572 94.4 102.3 -97.8 -10.8 1.1 49.6 0.7 72 72 A K H 3< S+ 0 0 79 -4,-2.0 -35,-0.3 1,-0.3 -1,-0.1 0.879 94.3 26.2 -40.7 -57.8 -2.1 50.4 2.5 73 73 A D T 3< S+ 0 0 100 -4,-0.6 -1,-0.3 -3,-0.1 2,-0.2 0.392 103.4 107.7 -92.6 10.2 -4.3 47.9 0.9 74 74 A K S < S- 0 0 88 -3,-2.0 2,-0.6 1,-0.0 -37,-0.5 -0.530 72.6-121.4 -90.9 150.3 -1.6 45.4 0.0 75 75 A N E +A 36 0A 88 -2,-0.2 31,-2.6 -39,-0.1 32,-0.4 -0.793 52.0 172.9 -83.7 128.5 -0.7 42.0 1.5 76 76 A V E -AB 35 105A 0 -41,-2.9 -41,-1.8 -2,-0.6 2,-0.4 -0.798 36.2-124.6-133.8 170.9 2.9 42.6 2.7 77 77 A D E - 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