==== 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 1FNV . 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) . 41356.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 508 57.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 43 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 195 22.1 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 . 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 . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 3 0.3 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 . 54 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 5 1 0 3 3 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 3 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 . 14 3 8 11 0 3 4 1 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 . 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 0 109 0, 0.0 180,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 106.0 9.1 42.7 0.1 2 2 A Q - 0 0 154 1,-0.2 181,-0.1 178,-0.1 180,-0.0 -0.460 360.0 -58.3 -92.7 164.5 5.6 44.0 -0.8 3 3 A D - 0 0 92 -2,-0.1 -1,-0.2 1,-0.1 2,-0.0 0.031 65.8-104.9 -38.8 136.8 2.8 45.4 1.4 4 4 A P - 0 0 20 0, 0.0 -1,-0.1 0, 0.0 5,-0.0 -0.279 23.2-119.4 -68.1 150.9 1.6 42.9 4.1 5 5 A D > - 0 0 96 1,-0.1 3,-3.6 -2,-0.0 2,-2.0 -0.835 27.6-118.0 -95.6 125.8 -1.6 40.9 4.1 6 6 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.291 112.2 58.3 -46.6 13.1 -4.0 41.7 7.0 7 7 A S T 3 S+ 0 0 86 -2,-2.0 0, 0.0 1,-0.0 0, 0.0 0.555 92.6 64.0-117.0 -20.1 -3.7 38.1 8.1 8 8 A Q S < S+ 0 0 112 -3,-3.6 2,-0.3 2,-0.1 -1,-0.0 0.396 82.1 102.6 -85.0 2.5 0.1 38.0 8.6 9 9 A L S S- 0 0 22 -4,-0.4 2,-0.3 160,-0.0 162,-0.1 -0.645 73.8-123.2 -89.7 146.6 -0.1 40.6 11.4 10 10 A H - 0 0 53 177,-0.3 2,-0.6 -2,-0.3 160,-0.3 -0.643 20.9-136.2 -85.3 144.9 0.3 39.6 15.0 11 11 A R > - 0 0 141 -2,-0.3 3,-3.0 1,-0.1 4,-0.4 -0.905 1.2-146.7-110.4 112.2 -2.6 40.6 17.3 12 12 A S G > S+ 0 0 8 156,-1.3 3,-1.1 -2,-0.6 6,-0.1 0.696 94.7 70.7 -44.6 -28.6 -1.6 42.0 20.7 13 13 A S G 3 S+ 0 0 78 1,-0.3 -1,-0.3 155,-0.2 155,-0.0 0.768 98.3 50.3 -65.3 -23.2 -4.7 40.5 22.3 14 14 A L G < S+ 0 0 109 -3,-3.0 2,-0.3 177,-0.0 -1,-0.3 0.549 90.7 97.8 -90.9 -9.9 -3.1 37.1 21.8 15 15 A V < - 0 0 15 -3,-1.1 3,-0.3 -4,-0.4 176,-0.1 -0.605 55.1-164.9 -81.1 140.2 0.2 38.1 23.4 16 16 A K S S+ 0 0 91 174,-1.5 2,-1.5 -2,-0.3 3,-0.3 0.943 79.1 24.9 -89.8 -74.8 0.7 37.3 27.0 17 17 A N S > S+ 0 0 55 173,-0.3 3,-0.7 1,-0.2 -1,-0.2 -0.490 73.7 149.1 -92.1 68.4 3.6 39.2 28.6 18 18 A L T >> + 0 0 6 -2,-1.5 3,-3.7 -3,-0.3 4,-0.9 0.797 51.4 82.1 -70.0 -30.1 3.4 42.1 26.2 19 19 A Q H >> S+ 0 0 30 1,-0.3 4,-1.1 -3,-0.3 3,-0.6 0.871 78.2 71.2 -43.8 -42.4 4.7 44.6 28.7 20 20 A N H <> S+ 0 0 7 -3,-0.7 4,-0.6 1,-0.3 -1,-0.3 0.727 94.3 53.8 -50.3 -22.4 8.2 43.5 28.0 21 21 A I H X> S+ 0 0 2 -3,-3.7 4,-1.3 2,-0.1 3,-1.0 0.938 104.2 59.1 -74.5 -45.8 7.8 45.2 24.6 22 22 A Y H XX S+ 0 0 54 -4,-0.9 4,-1.8 -3,-0.6 3,-1.8 0.931 102.0 47.9 -41.4 -75.7 6.8 48.3 26.5 23 23 A F H 3X S+ 0 0 52 -4,-1.1 4,-0.9 1,-0.3 -1,-0.3 0.713 105.0 64.1 -43.4 -27.8 10.0 48.8 28.6 24 24 A L H << S+ 0 0 12 -3,-1.0 -1,-0.3 -4,-0.6 58,-0.2 0.909 116.5 25.5 -67.1 -41.6 12.1 48.3 25.4 25 25 A Y H << S+ 0 0 0 -3,-1.8 -2,-0.2 -4,-1.3 -1,-0.2 0.484 121.1 55.7-100.6 -5.3 10.7 51.4 23.7 26 26 A E H < S+ 0 0 54 -4,-1.8 -3,-0.2 -5,-0.2 -2,-0.2 0.493 99.7 79.4 -99.5 -8.1 9.8 53.3 26.9 27 27 A G S < S- 0 0 26 -4,-0.9 124,-0.1 -5,-0.4 -3,-0.0 -0.383 96.7 -82.2 -94.2 175.4 13.4 52.9 28.2 28 28 A D - 0 0 124 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.1 -0.661 45.4-135.1 -81.5 119.3 16.6 54.8 27.3 29 29 A P - 0 0 28 0, 0.0 2,-0.5 0, 0.0 52,-0.2 -0.059 28.3 -94.1 -63.8 172.7 18.2 53.6 24.2 30 30 A V E -A 80 0A 0 50,-2.6 50,-1.6 22,-0.0 2,-0.4 -0.807 45.8-179.7 -93.0 127.6 22.0 53.0 24.0 31 31 A T E +A 79 0A 76 -2,-0.5 2,-0.3 48,-0.2 48,-0.2 -0.969 11.8 151.5-135.8 121.7 24.0 55.9 22.6 32 32 A H E -A 78 0A 35 46,-1.9 46,-2.5 -2,-0.4 2,-0.4 -0.983 20.8-158.0-148.4 133.7 27.7 56.2 22.0 33 33 A E E + 0 0 108 -2,-0.3 44,-0.2 44,-0.2 73,-0.1 -0.894 64.1 5.9-120.9 145.4 29.7 58.2 19.5 34 34 A N E S+ 0 0 91 -2,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.980 87.1 144.8 54.6 68.0 33.3 57.9 18.1 35 35 A V E -A 76 0A 29 41,-1.6 41,-1.9 -3,-0.2 2,-0.4 -0.905 39.1-140.7-133.4 162.8 34.2 54.6 19.6 36 36 A K - 0 0 100 -2,-0.3 13,-0.5 39,-0.2 39,-0.1 -0.951 22.5-112.0-128.6 145.5 36.2 51.5 18.8 37 37 A S - 0 0 15 34,-0.4 11,-0.2 37,-0.4 3,-0.1 -0.104 22.5-169.5 -64.1 166.9 35.7 47.8 19.4 38 38 A V - 0 0 91 9,-2.3 2,-0.3 1,-0.6 10,-0.1 0.426 59.2 -14.5-144.3 2.9 38.0 45.8 21.8 39 39 A D B -C 47 0B 110 8,-0.6 8,-1.7 33,-0.1 -1,-0.6 -0.853 58.7-135.9 167.6 161.7 37.4 42.0 21.6 40 40 A Q - 0 0 37 -2,-0.3 6,-0.1 6,-0.2 49,-0.0 -0.979 6.9-157.5-146.4 131.9 34.8 39.7 20.1 41 41 A L S S+ 0 0 23 -2,-0.4 -1,-0.2 47,-0.1 2,-0.1 0.998 81.3 9.9 -67.1 -67.3 33.0 36.6 21.4 42 42 A L S > S- 0 0 21 815,-0.0 3,-0.8 814,-0.0 816,-0.2 -0.428 86.2 -96.6-106.3-176.5 31.9 35.0 18.1 43 43 A S T 3 S+ 0 0 6 814,-1.1 26,-0.3 1,-0.2 25,-0.1 0.509 115.9 47.6 -81.8 -6.1 32.7 35.7 14.5 44 44 A H T 3 S+ 0 0 7 24,-0.1 18,-3.6 813,-0.1 2,-0.3 -0.054 104.6 63.7-124.7 33.4 29.6 37.8 13.7 45 45 A D < - 0 0 0 -3,-0.8 2,-0.3 16,-0.3 16,-0.2 -0.902 59.4-145.3-145.8 174.1 29.6 40.3 16.6 46 46 A L - 0 0 2 14,-0.5 14,-1.4 -2,-0.3 2,-0.4 -0.994 8.9-146.1-145.4 145.1 31.6 43.0 18.3 47 47 A I E -CD 39 59B 13 -8,-1.7 -9,-2.3 -2,-0.3 -8,-0.6 -0.963 12.6-165.2-119.4 131.2 32.2 44.1 21.9 48 48 A Y E - D 0 58B 0 10,-1.9 10,-1.8 -2,-0.4 2,-1.1 -0.868 21.5-133.4-115.8 147.2 32.6 47.7 23.1 49 49 A N + 0 0 104 -13,-0.5 2,-0.2 -2,-0.3 8,-0.1 -0.657 58.7 126.1 -98.7 79.0 33.9 49.0 26.4 50 50 A V - 0 0 16 -2,-1.1 2,-0.3 -15,-0.0 -18,-0.0 -0.695 44.9-132.9-126.4 177.2 31.3 51.6 27.2 51 51 A S + 0 0 78 -2,-0.2 5,-0.2 5,-0.1 -2,-0.0 -0.992 24.1 156.3-142.7 147.3 29.0 52.5 30.1 52 52 A G B > -G 55 0C 25 3,-2.4 3,-1.2 -2,-0.3 -22,-0.0 -0.789 62.7 -67.1-146.0-174.4 25.4 53.4 30.9 53 53 A P T 3 S+ 0 0 103 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.735 131.5 23.6 -55.2 -28.1 23.1 53.2 33.9 54 54 A N T 3 S+ 0 0 51 1,-0.1 2,-0.3 41,-0.0 -3,-0.0 0.081 121.6 38.7-128.5 27.1 22.9 49.4 33.9 55 55 A Y B < -G 52 0C 12 -3,-1.2 -3,-2.4 1,-0.1 41,-0.2 -0.991 34.2-170.9-170.3 159.5 26.1 48.3 32.2 56 56 A D S S+ 0 0 26 39,-1.3 2,-0.3 -2,-0.3 -5,-0.1 0.087 85.4 51.1-142.3 19.0 29.9 48.7 31.5 57 57 A K - 0 0 68 38,-0.3 40,-0.3 -8,-0.1 2,-0.3 -0.948 65.7-171.5-156.4 139.0 30.2 46.2 28.6 58 58 A L E -D 48 0B 0 -10,-1.8 -10,-1.9 -2,-0.3 2,-0.3 -0.984 6.4-165.5-140.5 148.8 28.1 45.9 25.4 59 59 A K E -De 47 98B 10 38,-2.0 40,-1.3 -2,-0.3 2,-0.2 -0.919 2.7-170.2-131.1 157.6 27.6 43.5 22.5 60 60 A T E - e 0 99B 0 -14,-1.4 -14,-0.5 -2,-0.3 40,-0.3 -0.747 15.3-146.2-151.5 98.9 26.0 43.8 19.1 61 61 A E E - e 0 100B 34 38,-1.8 40,-1.7 -2,-0.2 -16,-0.3 -0.402 23.2-158.4 -64.8 136.9 25.5 40.8 16.9 62 62 A L - 0 0 1 -18,-3.6 141,-0.1 38,-0.2 3,-0.1 -0.411 30.6 -90.6-107.4-173.7 25.7 41.7 13.2 63 63 A K S S- 0 0 115 139,-0.3 2,-0.3 1,-0.2 140,-0.1 0.996 90.3 -33.3 -62.1 -67.0 24.5 40.1 10.0 64 64 A N >> - 0 0 52 -21,-0.0 3,-1.7 -3,-0.0 4,-1.7 -0.903 68.2 -77.5-149.3 178.1 27.5 37.9 9.2 65 65 A Q H 3> S+ 0 0 48 1,-0.3 4,-2.1 -2,-0.3 -20,-0.1 0.834 120.5 56.7 -46.5 -46.9 31.3 37.4 9.4 66 66 A E H 34 S+ 0 0 108 1,-0.2 -1,-0.3 2,-0.2 -22,-0.1 0.700 108.7 47.1 -64.1 -20.9 32.0 39.8 6.4 67 67 A M H X> S+ 0 0 36 -3,-1.7 3,-1.1 3,-0.1 4,-1.0 0.938 111.7 47.1 -84.5 -54.1 30.2 42.7 8.1 68 68 A A H >X S+ 0 0 0 -4,-1.7 2,-2.4 1,-0.3 3,-1.6 0.947 106.6 57.2 -50.1 -57.9 31.8 42.4 11.6 69 69 A T H 3< S+ 0 0 73 -4,-2.1 -1,-0.3 -26,-0.3 -2,-0.1 0.010 106.1 56.0 -68.7 37.0 35.3 42.1 10.3 70 70 A L H <4 S+ 0 0 80 -2,-2.4 3,-0.3 -3,-1.1 -1,-0.3 0.467 110.1 37.7-133.9 -34.1 34.6 45.4 8.6 71 71 A F H << S+ 0 0 24 -3,-1.6 -34,-0.4 -4,-1.0 -2,-0.2 0.189 88.4 105.6-104.0 13.5 33.7 47.6 11.6 72 72 A K S < S+ 0 0 87 -4,-0.7 -35,-0.2 -5,-0.2 -1,-0.2 0.812 96.7 13.1 -63.5 -33.4 36.3 45.8 13.7 73 73 A D S S+ 0 0 105 -3,-0.3 -1,-0.2 -37,-0.1 -2,-0.1 0.363 102.9 101.5-127.8 5.8 38.7 48.8 13.6 74 74 A K S S- 0 0 94 -4,-0.1 2,-0.7 1,-0.1 -37,-0.4 -0.421 77.5-104.2 -88.1 166.7 36.7 51.8 12.3 75 75 A N + 0 0 63 -2,-0.1 31,-1.5 -39,-0.1 32,-0.4 -0.842 52.9 175.6 -92.2 119.0 35.3 54.6 14.4 76 76 A V E -AB 35 105A 0 -41,-1.9 -41,-1.6 -2,-0.7 2,-0.5 -0.805 31.7-127.8-126.4 164.2 31.5 54.0 14.7 77 77 A D E - B 0 104A 9 27,-2.8 27,-1.3 -2,-0.3 2,-0.5 -0.950 21.8-153.1-113.8 125.3 28.4 55.4 16.3 78 78 A I E +AB 32 103A 3 -46,-2.5 -46,-1.9 -2,-0.5 2,-0.4 -0.843 22.1 162.9-102.9 130.2 26.1 53.1 18.2 79 79 A Y E +A 31 0A 24 23,-1.7 2,-0.3 -2,-0.5 65,-0.2 -0.979 27.4 132.0-138.8 122.8 22.4 53.7 18.5 80 80 A G E -A 30 0A 1 -50,-1.6 -50,-2.6 -2,-0.4 2,-0.5 -0.998 55.4-102.3-169.8 167.6 20.2 50.8 19.6 81 81 A V - 0 0 5 -2,-0.3 19,-0.4 19,-0.3 2,-0.3 -0.846 43.7-151.3 -97.2 130.7 17.6 49.0 21.6 82 82 A E - 0 0 14 -2,-0.5 2,-0.4 -58,-0.2 17,-0.2 -0.753 14.0-160.0-112.0 153.3 19.0 46.7 24.3 83 83 A Y B -F 98 0B 8 15,-1.8 15,-1.6 -2,-0.3 -2,-0.0 -0.981 4.9-175.2-126.0 135.6 18.0 43.5 26.1 84 84 A Y + 0 0 97 -2,-0.4 -1,-0.1 13,-0.2 12,-0.1 0.924 60.0 85.0 -92.4 -59.7 19.3 42.3 29.5 85 85 A H S S+ 0 0 65 1,-0.1 110,-0.2 222,-0.0 231,-0.1 -0.166 104.1 9.7 -47.4 127.5 17.8 38.8 30.1 86 86 A L S S+ 0 0 56 1,-0.2 2,-0.3 108,-0.1 -1,-0.1 0.962 86.2 147.2 60.9 89.4 19.9 36.2 28.3 87 87 A a - 0 0 21 10,-0.1 2,-0.4 11,-0.0 -1,-0.2 -0.874 26.3-165.5-157.1 115.2 23.0 38.1 27.2 88 88 A Y + 0 0 122 -2,-0.3 -47,-0.1 1,-0.1 3,-0.1 -0.902 26.8 141.8-111.2 139.9 26.5 36.7 27.0 89 89 A L - 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