==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BACTERIAL SUPERANTIGEN 27-JUN-97 1AN8 . COMPND 2 MOLECULE: STREPTOCOCCAL PYROGENIC EXOTOXIN C; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PYOGENES; . AUTHOR A.ROUSSEL,E.N.BAKER . 206 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10758.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 23.3 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 . 1 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 15.5 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+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 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 2 3 0 3 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 ANTIPARALLEL BRIDGES PER LADDER . 2 1 1 1 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 3 A K 0 0 161 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-179.1 45.2 44.0 21.0 2 4 A K - 0 0 81 1,-0.1 2,-0.1 171,-0.0 171,-0.0 -0.701 360.0-114.7 -90.0 136.8 47.9 41.6 19.9 3 5 A D >> - 0 0 75 -2,-0.4 4,-2.1 1,-0.1 3,-1.0 -0.423 21.7-121.0 -72.2 141.4 49.0 41.6 16.2 4 6 A I H 3> S+ 0 0 54 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.793 109.1 54.9 -52.5 -36.4 48.3 38.5 14.1 5 7 A S H 3> S+ 0 0 67 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.833 109.2 48.7 -71.0 -28.0 51.9 37.8 13.2 6 8 A N H <> S+ 0 0 85 -3,-1.0 4,-3.2 2,-0.2 -2,-0.2 0.943 109.6 52.2 -73.0 -46.5 52.9 37.7 16.8 7 9 A V H X S+ 0 0 12 -4,-2.1 4,-2.6 1,-0.2 5,-0.3 0.959 111.7 45.6 -53.0 -53.3 50.0 35.5 17.7 8 10 A K H X S+ 0 0 9 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.857 112.0 53.2 -59.2 -36.6 51.0 33.0 15.0 9 11 A S H X S+ 0 0 71 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.957 109.4 47.2 -62.6 -51.1 54.6 33.3 16.1 10 12 A D H X S+ 0 0 39 -4,-3.2 4,-3.1 1,-0.2 -2,-0.2 0.934 115.9 45.0 -55.2 -49.4 53.7 32.4 19.6 11 13 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -1,-0.2 0.851 107.2 57.1 -67.0 -37.6 51.5 29.5 18.6 12 14 A L H X S+ 0 0 63 -4,-2.7 4,-0.6 -5,-0.3 -1,-0.2 0.951 115.1 39.3 -58.6 -47.4 54.0 28.1 16.1 13 15 A Y H >< S+ 0 0 141 -4,-2.2 3,-1.0 -5,-0.2 -2,-0.2 0.959 116.3 49.6 -66.7 -52.3 56.5 27.9 18.8 14 16 A A H 3< S+ 0 0 1 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.909 115.4 41.8 -55.2 -48.0 54.2 26.7 21.5 15 17 A Y H 3< S+ 0 0 5 -4,-2.9 2,-1.4 -5,-0.1 -1,-0.2 0.439 87.3 92.7 -86.7 3.7 52.6 23.9 19.5 16 18 A T S << S+ 0 0 84 -3,-1.0 2,-0.3 -4,-0.6 -1,-0.1 -0.777 71.4 107.9 -92.8 94.9 55.8 22.7 18.0 17 19 A I S S- 0 0 23 -2,-1.4 -3,-0.0 55,-0.0 -2,-0.0 -0.989 73.5-110.0-165.7 156.9 56.3 20.2 20.7 18 20 A T - 0 0 102 -2,-0.3 55,-0.3 55,-0.0 -2,-0.1 -0.894 38.6-135.9-102.8 121.1 56.2 16.5 21.5 19 21 A P - 0 0 40 0, 0.0 2,-0.6 0, 0.0 53,-0.2 -0.351 14.6-116.2 -72.8 157.7 53.3 15.6 23.8 20 22 A Y E -A 71 0A 24 51,-2.6 51,-1.6 -2,-0.1 2,-0.5 -0.868 34.2-179.2 -95.1 124.5 53.6 13.3 26.9 21 23 A D E +A 70 0A 62 -2,-0.6 2,-0.5 49,-0.2 49,-0.2 -0.866 9.5 162.2-132.3 95.2 51.4 10.3 26.3 22 24 A Y E -A 69 0A 16 47,-1.9 47,-3.5 -2,-0.5 2,-0.3 -0.969 22.0-150.2-119.8 129.0 51.5 7.8 29.2 23 25 A K E + 0 0 96 -2,-0.5 45,-0.2 45,-0.2 68,-0.0 -0.738 65.7 2.8-102.6 144.3 48.9 5.1 29.8 24 26 A D E S+ 0 0 63 -2,-0.3 2,-0.3 1,-0.2 44,-0.2 0.969 76.0 164.0 54.2 70.5 47.8 3.6 33.1 25 27 A C E -A 67 0A 1 42,-3.7 42,-3.2 -3,-0.2 2,-0.3 -0.876 34.7-121.5-116.7 150.8 49.7 5.5 35.7 26 28 A R E -A 66 0A 89 12,-0.4 12,-3.1 -2,-0.3 2,-0.5 -0.687 21.2-122.7 -91.5 140.5 49.0 5.7 39.4 27 29 A V E -C 37 0B 0 38,-2.1 37,-2.8 -2,-0.3 10,-0.3 -0.735 21.3-166.1 -79.7 122.7 48.3 9.0 41.1 28 30 A N E - 0 0 37 8,-2.6 2,-0.3 -2,-0.5 9,-0.2 0.914 59.8 -46.9 -75.4 -46.4 50.9 9.3 43.9 29 31 A F E -C 36 0B 76 7,-1.3 7,-3.0 34,-0.1 2,-0.3 -0.975 52.4-103.9-177.0 169.2 49.1 12.2 45.7 30 32 A S E -C 35 0B 54 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.844 23.2-167.9-109.7 148.7 47.3 15.5 45.4 31 33 A T - 0 0 68 3,-3.1 5,-0.0 -2,-0.3 -2,-0.0 -0.439 50.4 -77.7-115.9-166.0 48.6 19.0 46.2 32 34 A T S S+ 0 0 107 1,-0.2 3,-0.0 -2,-0.2 -2,-0.0 0.866 125.8 4.6 -64.8 -38.5 46.6 22.2 46.4 33 35 A H S S+ 0 0 120 25,-0.0 20,-2.5 19,-0.0 2,-0.3 0.368 123.5 55.8-129.0 2.0 46.4 22.7 42.7 34 36 A T E - D 0 52B 23 18,-0.3 -3,-3.1 51,-0.1 2,-0.4 -0.896 60.8-132.7-136.7 171.0 48.0 19.6 41.1 35 37 A L E -CD 30 51B 0 16,-2.0 16,-2.5 -2,-0.3 2,-0.6 -0.946 20.2-146.4-118.1 136.4 48.1 15.9 40.9 36 38 A N E -CD 29 50B 21 -7,-3.0 -8,-2.6 -2,-0.4 -7,-1.3 -0.939 22.4-167.5-108.3 118.8 51.4 14.1 41.1 37 39 A I E -CD 27 49B 0 12,-2.9 12,-2.6 -2,-0.6 2,-0.6 -0.914 22.4-118.7-116.9 139.5 51.4 11.0 38.9 38 40 A D E + D 0 48B 21 -12,-3.1 -12,-0.4 -2,-0.4 10,-0.2 -0.562 39.1 157.7 -76.2 114.8 53.8 8.1 38.8 39 41 A T >> + 0 0 0 8,-1.3 4,-2.9 -2,-0.6 3,-1.7 0.139 33.4 120.3-120.7 17.5 55.5 7.8 35.4 40 42 A Q H 3> + 0 0 77 7,-0.5 4,-2.2 1,-0.3 -1,-0.1 0.843 68.7 61.4 -52.1 -38.9 58.5 5.8 36.5 41 43 A K H 34 S+ 0 0 131 1,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.801 117.2 30.8 -61.8 -25.5 57.7 2.9 34.2 42 44 A Y H <4 S+ 0 0 101 -3,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.807 133.5 24.7 -99.9 -40.4 58.1 5.2 31.2 43 45 A R H < S- 0 0 121 -4,-2.9 -3,-0.2 1,-0.3 2,-0.2 0.541 105.3-109.4-107.2 -6.8 60.7 7.8 32.3 44 46 A G >< - 0 0 33 -4,-2.2 3,-1.8 -5,-0.4 -1,-0.3 -0.498 62.3 -5.0 109.4 179.7 62.8 6.1 35.0 45 47 A K T 3 S- 0 0 152 1,-0.3 3,-0.1 -2,-0.2 -4,-0.0 -0.125 125.4 -0.4 -53.2 133.6 63.4 6.3 38.7 46 48 A D T 3 S+ 0 0 97 1,-0.2 -1,-0.3 35,-0.0 2,-0.2 0.537 92.2 145.8 67.4 3.3 61.7 9.0 40.6 47 49 A Y < + 0 0 76 -3,-1.8 -8,-1.3 34,-0.1 -7,-0.5 -0.465 19.4 167.8 -76.1 146.5 60.0 10.4 37.5 48 50 A Y E -De 38 81B 47 32,-2.1 34,-1.4 -10,-0.2 2,-0.4 -0.979 33.1-126.9-149.4 162.8 56.6 11.9 37.8 49 51 A I E -De 37 82B 0 -12,-2.6 -12,-2.9 -2,-0.3 2,-0.5 -0.891 19.1-155.6-108.5 141.9 54.0 14.0 35.9 50 52 A S E -De 36 83B 10 32,-2.8 34,-2.6 -2,-0.4 2,-0.6 -0.976 10.8-169.1-120.8 113.5 52.7 17.1 37.7 51 53 A S E -De 35 84B 0 -16,-2.5 -16,-2.0 -2,-0.5 2,-0.5 -0.915 8.5-153.3-109.8 113.9 49.3 18.1 36.4 52 54 A E E +De 34 85B 47 32,-2.5 34,-2.3 -2,-0.6 2,-0.3 -0.732 28.7 160.4 -86.4 126.3 47.9 21.4 37.4 53 55 A M - 0 0 2 -20,-2.5 135,-0.2 -2,-0.5 134,-0.1 -0.930 42.7 -85.9-142.1 167.3 44.1 21.5 37.4 54 56 A S > - 0 0 25 133,-2.3 4,-2.5 -2,-0.3 3,-0.3 -0.298 46.3-109.3 -65.2 157.0 41.1 23.4 38.7 55 57 A Y H > S+ 0 0 151 1,-0.2 4,-2.0 2,-0.2 -1,-0.1 0.909 117.3 53.2 -53.5 -50.5 39.8 22.3 42.1 56 58 A E H 4 S+ 0 0 139 1,-0.2 4,-0.2 2,-0.2 -1,-0.2 0.881 111.3 47.0 -55.9 -39.2 36.6 20.7 40.7 57 59 A A H >4 S+ 0 0 11 -3,-0.3 3,-1.7 1,-0.2 -1,-0.2 0.938 109.4 52.5 -69.1 -49.5 38.7 18.6 38.3 58 60 A S H >< S+ 0 0 7 -4,-2.5 3,-2.3 1,-0.3 -2,-0.2 0.861 95.7 67.9 -56.9 -38.8 41.2 17.4 40.8 59 61 A Q T 3< S+ 0 0 113 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.619 87.7 69.4 -62.0 -9.1 38.5 16.2 43.3 60 62 A K T < S+ 0 0 168 -3,-1.7 2,-0.4 -4,-0.2 -1,-0.3 0.448 96.1 62.1 -84.6 -5.9 37.6 13.4 40.8 61 63 A F < - 0 0 20 -3,-2.3 2,-0.3 -4,-0.1 3,-0.1 -0.973 62.3-178.1-128.1 141.5 40.9 11.7 41.4 62 64 A K > - 0 0 108 -2,-0.4 3,-2.4 1,-0.1 -35,-0.3 -0.883 42.9 -62.9-134.8 164.4 42.4 10.2 44.5 63 65 A R T 3 S+ 0 0 161 -2,-0.3 -35,-0.2 1,-0.3 -1,-0.1 -0.090 120.3 16.6 -44.3 133.9 45.6 8.4 45.6 64 66 A D T 3 S+ 0 0 91 -37,-2.8 -1,-0.3 1,-0.2 -36,-0.1 0.372 85.6 140.2 80.8 -2.8 46.1 5.2 43.8 65 67 A D < - 0 0 44 -3,-2.4 -38,-2.1 -38,-0.1 2,-0.5 -0.379 52.8-124.7 -68.4 151.4 43.6 5.8 41.0 66 68 A H E +A 26 0A 100 -40,-0.2 25,-2.0 -3,-0.1 2,-0.3 -0.873 39.7 172.8-101.5 130.2 44.9 4.6 37.6 67 69 A V E -AB 25 90A 0 -42,-3.2 -42,-3.7 -2,-0.5 2,-0.4 -0.913 30.9-130.3-139.1 157.7 44.9 7.3 35.0 68 70 A D E - B 0 89A 4 21,-3.5 21,-2.0 -2,-0.3 2,-0.4 -0.902 25.3-146.4-108.6 148.3 46.0 8.0 31.4 69 71 A V E +AB 22 88A 0 -47,-3.5 -47,-1.9 -2,-0.4 2,-0.3 -0.955 26.8 161.1-121.1 132.6 48.0 11.1 30.6 70 72 A F E +A 21 0A 6 17,-2.3 2,-0.3 -2,-0.4 -49,-0.2 -0.875 30.3 130.1-144.6 102.4 48.0 13.3 27.5 71 73 A G E -A 20 0A 0 -51,-1.6 -51,-2.6 -2,-0.3 2,-0.5 -0.978 50.6-119.8-151.5 167.2 49.5 16.8 28.0 72 74 A L - 0 0 0 -2,-0.3 13,-0.5 13,-0.3 -2,-0.0 -0.946 33.9-123.1-113.6 124.7 51.9 19.4 26.7 73 75 A F - 0 0 18 -2,-0.5 11,-0.2 -55,-0.3 3,-0.1 -0.260 17.9-169.9 -63.7 151.7 54.7 20.7 29.0 74 76 A Y S S+ 0 0 59 9,-1.6 2,-0.3 1,-0.1 106,-0.3 0.325 72.1 58.0-119.1 0.7 54.9 24.4 29.8 75 77 A I - 0 0 56 8,-0.6 8,-0.3 104,-0.1 2,-0.3 -0.987 65.2-156.6-131.7 146.4 58.3 24.0 31.4 76 78 A L S S+ 0 0 108 -2,-0.3 6,-0.0 1,-0.2 -2,-0.0 -0.808 70.9 22.9-118.7 157.8 61.7 22.8 30.2 77 79 A N S S+ 0 0 162 -2,-0.3 -1,-0.2 1,-0.1 5,-0.1 0.978 72.6 152.4 53.5 67.6 64.7 21.4 32.2 78 80 A S > - 0 0 27 1,-0.3 3,-1.9 3,-0.3 -1,-0.1 -0.216 45.2-125.5-127.4 44.3 62.7 20.4 35.3 79 81 A H T 3 S- 0 0 163 1,-0.3 -1,-0.3 -32,-0.0 -2,-0.1 -0.267 79.4 -13.8 59.7-127.9 64.5 17.5 36.9 80 82 A T T 3 S+ 0 0 50 -33,-0.1 -32,-2.1 -34,-0.1 2,-0.3 0.400 120.3 83.5 -93.1 6.5 62.5 14.4 37.6 81 83 A G E < -e 48 0B 2 -3,-1.9 2,-0.5 -34,-0.2 -3,-0.3 -0.762 58.7-156.2-110.5 154.4 59.2 16.1 36.9 82 84 A E E -e 49 0B 10 -34,-1.4 -32,-2.8 -2,-0.3 2,-0.6 -0.997 21.2-149.0-126.8 121.4 57.3 16.9 33.8 83 85 A Y E +e 50 0B 58 -2,-0.5 -9,-1.6 -8,-0.3 -8,-0.6 -0.871 29.0 145.0-104.9 124.0 54.9 19.8 34.2 84 86 A I E -e 51 0B 1 -34,-2.6 -32,-2.5 -2,-0.6 2,-0.4 -0.821 43.9-107.7-139.4 177.8 51.6 20.1 32.3 85 87 A Y E S-e 52 0B 14 -13,-0.5 -13,-0.3 -2,-0.2 -32,-0.2 -0.945 73.2 -45.9-112.9 135.1 48.0 21.4 32.7 86 88 A G + 0 0 0 -34,-2.3 101,-0.1 -2,-0.4 -2,-0.1 -0.127 69.6 141.5 46.7-134.3 45.1 18.9 33.0 87 89 A G + 0 0 2 99,-0.4 -17,-2.3 1,-0.2 2,-0.5 0.608 37.8 132.1 75.5 17.1 45.4 16.1 30.4 88 90 A I E +B 69 0A 1 -19,-0.2 -1,-0.2 37,-0.1 -19,-0.2 -0.871 23.9 162.9-112.3 128.0 44.1 13.4 32.8 89 91 A T E -B 68 0A 3 -21,-2.0 -21,-3.5 -2,-0.5 3,-0.1 -0.955 49.5 -84.9-134.6 156.8 41.4 10.7 32.3 90 92 A P E -B 67 0A 76 0, 0.0 -23,-0.3 0, 0.0 34,-0.2 -0.323 67.7 -86.2 -58.6 136.4 40.6 7.5 34.0 91 93 A A - 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0 0 98 -2,-0.3 -4,-0.3 1,-0.1 -6,-0.0 -0.500 54.5 -83.1 -85.7 154.3 34.8 24.4 -1.0 111 113 A Q - 0 0 127 -2,-0.1 2,-0.4 -6,-0.1 -6,-0.2 -0.319 44.2-144.3 -55.8 141.5 34.3 22.2 2.1 112 114 A Q E -H 104 0D 61 -8,-2.9 -8,-2.8 -3,-0.1 2,-0.5 -0.880 9.7-129.4-110.1 139.2 37.2 19.7 2.5 113 115 A N E +H 103 0D 105 -2,-0.4 -10,-0.2 -10,-0.2 -12,-0.0 -0.794 28.0 172.6 -87.9 122.1 36.5 16.3 3.9 114 116 A L > + 0 0 5 -12,-2.7 3,-1.5 -2,-0.5 4,-0.4 0.083 22.7 149.9-115.9 19.6 38.8 15.3 6.8 115 117 A N T 3 + 0 0 45 -13,-0.4 -14,-0.2 1,-0.2 -15,-0.1 -0.255 68.2 5.8 -55.9 142.7 37.1 12.0 7.8 116 118 A N T 3 S+ 0 0 86 -16,-2.5 -1,-0.2 2,-0.2 -15,-0.1 0.522 93.9 109.2 63.9 10.9 39.3 9.4 9.3 117 119 A K S < S+ 0 0 123 -3,-1.5 2,-0.5 -17,-0.4 -2,-0.1 0.804 75.0 52.7 -83.5 -31.6 42.5 11.5 9.5 118 120 A I - 0 0 11 -4,-0.4 -18,-2.8 -18,-0.4 2,-0.4 -0.913 69.9-172.8-110.8 125.2 42.4 11.7 13.3 119 121 A I E -F 99 0C 66 -2,-0.5 2,-0.3 -20,-0.2 -20,-0.2 -0.951 4.9-163.1-120.1 137.1 42.1 8.7 15.4 120 122 A L E -F 98 0C 0 -22,-2.7 -22,-3.1 -2,-0.4 5,-0.0 -0.903 11.1-162.2-116.7 151.3 41.6 8.4 19.1 121 123 A E + 0 0 113 -2,-0.3 2,-0.3 -24,-0.2 -25,-0.3 0.039 66.0 76.9-122.8 28.0 42.3 5.4 21.3 122 124 A K - 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