==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 07-DEC-99 1DKI . COMPND 2 MOLECULE: PYROGENIC EXOTOXIN B ZYMOGEN; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PYOGENES; . AUTHOR T.F.KAGAWA,J.C.COONEY,H.M.BAKER,S.MCSWEENEY,M.LIU,S.GUBBA, . 1292 20 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 51106.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 799 61.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 237 18.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 7 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.4 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 . 68 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 129 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 272 21.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 1.6 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 0 0 6 0 1 9 0 0 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 . 18 7 8 18 3 0 4 0 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 0 0 0 0 0 0 0 0 4 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 37PA L 0 0 170 0, 0.0 2,-0.5 0, 0.0 21,-0.1 0.000 360.0 360.0 360.0 139.8 6.2 78.9 40.8 2 38PA D - 0 0 65 17,-1.5 17,-1.9 0, 0.0 0, 0.0 -0.895 360.0-136.1-128.1 98.5 3.8 76.3 39.4 3 39PA K B -A 18 0A 106 -2,-0.5 2,-0.4 15,-0.3 15,-0.3 -0.037 12.5-131.2 -52.4 154.6 2.0 74.3 42.1 4 40PA V - 0 0 22 13,-2.2 2,-1.3 3,-0.0 13,-0.4 -0.881 10.0-131.8-109.9 141.1 1.6 70.5 41.9 5 41PA N - 0 0 87 -2,-0.4 6,-0.1 1,-0.2 5,-0.0 -0.712 26.8-178.2 -94.0 85.1 -1.7 68.8 42.4 6 42PA L + 0 0 19 -2,-1.3 5,-0.2 4,-0.3 -1,-0.2 0.859 18.2 168.1 -50.3 -46.0 -0.6 66.1 44.8 7 43PA G > + 0 0 30 3,-0.4 3,-2.5 1,-0.2 5,-0.2 -0.074 37.9 65.4 59.6-163.0 -4.0 64.5 45.0 8 44PA G T 3 S- 0 0 78 1,-0.3 3,-0.4 2,-0.2 -1,-0.2 -0.292 127.0 -15.2 55.5-118.0 -4.6 61.1 46.7 9 45PA E T 3 S+ 0 0 62 1,-0.2 -1,-0.3 -3,-0.2 3,-0.1 0.432 141.2 57.1 -96.5 -1.9 -3.8 61.4 50.4 10 46PA L S < S+ 0 0 11 -3,-2.5 -3,-0.4 -4,-0.1 -4,-0.3 0.045 72.2 110.3-114.4 22.4 -2.0 64.7 49.9 11 47PA S + 0 0 82 -3,-0.4 -1,-0.1 -5,-0.2 -3,-0.1 0.120 57.6 93.6 -85.5 20.9 -5.0 66.4 48.4 12 48PA G S S- 0 0 55 -5,-0.2 -5,-0.1 -3,-0.1 -6,-0.1 0.003 84.5-110.6 -95.3-156.2 -5.7 68.6 51.3 13 49PA S S S+ 0 0 32 1,-0.1 3,-0.1 3,-0.1 -2,-0.1 0.111 91.1 95.9-124.6 16.4 -4.7 72.2 52.2 14 50PA N S S+ 0 0 23 1,-0.2 13,-1.8 12,-0.1 2,-0.3 0.552 96.1 19.6 -83.3 -9.5 -2.3 71.2 55.1 15 51PA M E - B 0 26A 8 11,-0.3 2,-0.4 12,-0.1 11,-0.2 -0.964 65.4-161.9-160.7 143.3 0.6 71.4 52.7 16 52PA Y E - B 0 25A 90 9,-3.1 9,-2.5 -2,-0.3 2,-0.4 -0.986 2.5-161.9-133.0 140.9 1.5 72.9 49.4 17 53PA V E - B 0 24A 0 -13,-0.4 -13,-2.2 -2,-0.4 2,-0.4 -0.976 5.9-173.4-124.4 133.3 4.2 72.2 46.8 18 54PA Y E AB 3 23A 74 5,-2.3 5,-2.3 -2,-0.4 -15,-0.3 -0.989 360.0 360.0-129.2 128.9 5.4 74.5 44.0 19 55PA N 0 0 56 -17,-1.9 -17,-1.5 -2,-0.4 3,-0.3 -0.476 360.0 360.0 -83.0 360.0 7.9 73.7 41.3 20 ! 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 21 60PA G 0 0 40 0, 0.0 2,-0.3 0, 0.0 18,-0.3 0.000 360.0 360.0 360.0-164.7 13.9 73.6 41.7 22 61PA F E - C 0 38A 4 16,-2.2 16,-2.1 -3,-0.3 2,-0.3 -0.976 360.0-145.0-158.9 166.5 10.9 73.4 44.1 23 62PA V E -BC 18 37A 47 -5,-2.3 -5,-2.3 -2,-0.3 2,-0.5 -0.998 3.0-154.2-142.3 145.0 9.6 74.4 47.5 24 63PA I E +BC 17 36A 0 12,-2.8 11,-3.3 -2,-0.3 12,-0.9 -0.969 18.2 175.7-123.8 118.3 7.4 72.8 50.1 25 64PA V E -BC 16 34A 41 -9,-2.5 -9,-3.1 -2,-0.5 9,-0.2 -0.958 22.6-131.6-124.4 139.8 5.4 74.9 52.6 26 65PA S E -B 15 0A 18 7,-1.9 -11,-0.3 -2,-0.4 -12,-0.1 -0.372 11.3-134.8 -82.8 165.6 2.9 73.9 55.2 27 66PA G S S+ 0 0 37 -13,-1.8 2,-0.2 1,-0.1 -12,-0.1 -0.245 82.9 60.5-116.8 45.4 -0.5 75.5 55.7 28 67PA D > - 0 0 29 4,-0.2 3,-1.3 3,-0.2 -1,-0.1 -0.683 69.1-143.1-171.0 108.9 -0.7 76.0 59.4 29 68PA K T 3 S+ 0 0 192 1,-0.3 4,-0.1 -2,-0.2 -2,-0.0 0.394 90.9 84.1 -59.6 3.7 1.8 78.1 61.5 30 69PA R T 3 S+ 0 0 115 2,-0.1 -1,-0.3 32,-0.1 37,-0.1 0.321 98.0 45.3 -87.6 10.2 1.7 75.6 64.3 31 70PA S S < S- 0 0 8 -3,-1.3 -3,-0.2 1,-0.1 264,-0.1 -0.957 110.1 -68.1-145.3 157.6 4.3 73.8 62.3 32 71PA P - 0 0 37 0, 0.0 -6,-0.4 0, 0.0 -4,-0.2 -0.006 39.0-138.2 -45.7 153.5 7.5 74.8 60.4 33 72PA E S S+ 0 0 34 1,-0.2 -7,-1.9 -8,-0.1 2,-0.7 0.966 87.8 42.3 -80.6 -61.8 7.0 77.0 57.3 34 73PA I E +C 25 0A 69 -9,-0.2 -9,-0.2 1,-0.2 -1,-0.2 -0.815 61.1 171.4 -92.8 115.1 9.4 75.6 54.7 35 74PA L E - 0 0 0 -11,-3.3 256,-1.5 -2,-0.7 2,-0.3 0.876 63.7 -8.3 -89.9 -45.2 9.4 71.7 54.8 36 75PA G E +CD 24 290A 0 -12,-0.9 -12,-2.8 254,-0.2 -1,-0.3 -0.981 63.8 166.3-151.2 161.7 11.6 70.9 51.8 37 76PA Y E -CD 23 289A 44 252,-2.4 252,-2.9 -2,-0.3 2,-0.3 -0.987 11.9-170.6-166.8 171.3 13.2 72.5 48.9 38 77PA S E -C 22 0A 15 -16,-2.1 -16,-2.2 -2,-0.3 250,-0.1 -0.941 25.1-140.8-168.8 151.1 15.7 72.3 46.0 39 78PA T S S+ 0 0 109 -2,-0.3 2,-0.3 -18,-0.3 249,-0.1 0.409 87.7 45.8 -96.9 -0.3 17.2 74.6 43.4 40 79PA S S S+ 0 0 62 247,-0.2 -18,-0.1 -18,-0.1 298,-0.1 -0.964 99.0 5.1-142.0 158.1 17.1 72.0 40.6 41 80PA G S S- 0 0 59 -2,-0.3 2,-0.2 296,-0.3 244,-0.1 -0.189 79.0 -89.3 67.6-163.7 14.7 69.5 39.1 42 81PA S - 0 0 49 -23,-0.1 244,-2.3 -20,-0.0 2,-0.4 -0.783 25.7-111.0-137.3-179.6 11.1 69.2 40.3 43 82PA F + 0 0 1 -2,-0.2 2,-0.3 -22,-0.2 -24,-0.1 -0.944 39.9 148.7-121.1 141.8 8.9 67.4 42.8 44 83PA D - 0 0 44 -2,-0.4 -38,-0.0 -40,-0.1 -2,-0.0 -0.962 25.1-172.3-163.5 157.3 6.3 64.7 42.1 45 84PA V > + 0 0 13 -2,-0.3 3,-1.6 6,-0.1 2,-0.3 0.280 38.0 134.1-141.1 7.1 4.9 61.7 43.9 46 85PA N T 3 S- 0 0 93 1,-0.3 -39,-0.0 5,-0.1 -40,-0.0 -0.484 90.0 -5.0 -66.3 124.0 2.7 60.0 41.3 47 86PA G T 3 S+ 0 0 44 -2,-0.3 2,-0.6 1,-0.1 -1,-0.3 0.494 109.2 108.4 71.4 3.6 3.5 56.3 41.3 48 87PA K X> + 0 0 2 -3,-1.6 4,-2.0 1,-0.2 3,-1.3 -0.690 42.5 176.7-116.3 78.3 6.3 56.8 43.8 49 88PA E H 3> S+ 0 0 91 -2,-0.6 4,-2.1 1,-0.3 5,-0.2 0.710 74.3 59.7 -52.0 -31.8 4.9 55.4 47.1 50 89PA N H 3> S+ 0 0 3 2,-0.2 4,-1.1 1,-0.2 -1,-0.3 0.833 110.1 42.5 -72.1 -29.6 8.1 56.0 49.1 51 90PA I H <> S+ 0 0 0 -3,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.917 115.3 49.7 -78.2 -44.6 7.9 59.8 48.5 52 91PA A H X S+ 0 0 14 -4,-2.0 4,-2.6 -7,-0.3 -2,-0.2 0.846 107.1 55.2 -61.3 -37.4 4.1 59.9 49.0 53 92PA S H X S+ 0 0 18 -4,-2.1 4,-1.0 2,-0.2 -1,-0.2 0.914 108.8 47.8 -63.3 -43.3 4.4 58.0 52.3 54 93PA F H >X S+ 0 0 9 -4,-1.1 4,-1.3 1,-0.2 3,-0.6 0.922 112.6 48.6 -64.7 -44.1 6.9 60.5 53.6 55 94PA M H 3X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 3,-0.4 0.905 106.0 57.3 -62.7 -41.3 4.7 63.4 52.6 56 95PA E H 3X S+ 0 0 73 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.761 103.7 54.7 -61.5 -24.0 1.6 61.8 54.2 57 96PA S H < S+ 0 0 101 -4,-2.3 3,-0.9 1,-0.3 4,-0.3 0.801 105.0 55.4 -64.5 -28.1 -2.5 68.1 61.9 64 103PA E H >< S+ 0 0 51 -4,-1.1 3,-1.1 -3,-0.5 -1,-0.3 0.807 99.7 60.2 -72.6 -28.9 -1.0 67.0 65.2 65 104PA N G >< S+ 0 0 20 -4,-1.4 3,-1.0 -3,-0.4 -1,-0.3 0.561 88.0 77.7 -74.0 -6.5 0.2 70.5 65.6 66 105PA K G < S+ 0 0 93 -3,-0.9 -1,-0.2 -4,-0.3 -2,-0.2 0.758 78.2 68.3 -73.6 -25.3 -3.4 71.6 65.4 67 106PA K G < 0 0 186 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.1 0.447 360.0 360.0 -73.7 1.4 -4.0 70.5 69.0 68 107PA L < 0 0 158 -3,-1.0 -38,-0.1 -4,-0.0 -3,-0.0 -0.604 360.0 360.0-107.8 360.0 -1.8 73.4 70.0 69 ! 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 70 2 A P 0 0 114 0, 0.0 2,-0.6 0, 0.0 202,-0.2 0.000 360.0 360.0 360.0 147.7 27.5 70.9 59.6 71 3 A V - 0 0 106 200,-0.1 2,-0.5 201,-0.1 200,-0.2 -0.941 360.0-178.0-109.1 121.8 27.2 71.2 55.9 72 4 A V B -E 270 0A 20 198,-1.8 198,-2.1 -2,-0.6 205,-0.2 -0.966 22.6-135.4-121.9 116.8 27.6 68.0 53.9 73 5 A K - 0 0 185 -2,-0.5 5,-0.1 196,-0.2 198,-0.0 -0.498 51.0 -77.5 -68.4 133.5 27.4 68.1 50.1 74 6 A S > - 0 0 11 -2,-0.2 4,-1.7 1,-0.2 195,-0.2 -0.030 43.4-155.3 -32.7 112.9 25.3 65.3 48.8 75 7 A L T 4 S+ 0 0 8 193,-2.4 4,-0.4 2,-0.2 -1,-0.2 0.887 91.3 46.6 -66.6 -39.4 27.6 62.3 49.0 76 8 A L T >4>S+ 0 0 0 1,-0.2 5,-2.3 2,-0.2 3,-1.9 0.936 110.2 52.3 -69.0 -45.3 25.8 60.4 46.2 77 9 A D G >45S+ 0 0 71 1,-0.3 3,-1.3 3,-0.2 -1,-0.2 0.872 101.7 62.8 -56.6 -36.3 25.6 63.4 43.9 78 10 A S G 3<5S+ 0 0 80 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.675 112.0 35.9 -63.5 -18.2 29.4 63.7 44.4 79 11 A K G < 5S- 0 0 104 -3,-1.9 -1,-0.3 -4,-0.4 -2,-0.2 0.286 115.3-114.0-115.7 5.5 29.9 60.3 42.8 80 12 A G T < 5 + 0 0 27 -3,-1.3 2,-0.7 -4,-0.5 -3,-0.2 0.814 56.5 163.6 66.9 32.3 27.1 60.7 40.2 81 13 A I < + 0 0 1 -5,-2.3 2,-0.3 -6,-0.1 -1,-0.2 -0.743 6.1 149.5 -89.5 114.4 25.0 58.0 41.8 82 14 A H B +k 171 0B 49 88,-2.0 90,-0.5 -2,-0.7 2,-0.2 -0.785 16.2 173.9-145.1 95.2 21.3 58.0 40.6 83 15 A Y - 0 0 0 -2,-0.3 200,-2.2 88,-0.1 2,-0.2 -0.518 9.0-163.9 -97.9 170.7 19.6 54.7 40.5 84 16 A N - 0 0 39 198,-0.2 198,-0.2 2,-0.2 197,-0.0 -0.684 28.3-112.6-138.9-170.6 15.9 53.9 39.8 85 17 A Q S S+ 0 0 12 -2,-0.2 28,-1.8 2,-0.1 29,-0.1 0.529 90.0 47.1-109.5 -10.8 13.5 51.0 40.2 86 18 A G S >> S+ 0 0 21 1,-0.3 4,-1.2 26,-0.2 3,-1.2 -0.057 88.9 25.9-109.1-146.9 12.8 50.1 36.6 87 19 A N T 34 S+ 0 0 52 1,-0.3 -1,-0.3 2,-0.2 -2,-0.1 -0.271 122.1 3.3 -59.7 137.6 14.8 49.4 33.5 88 20 A P T >4 S+ 0 0 4 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 -0.947 127.2 60.9 -95.8 4.6 17.7 48.5 33.4 89 21 A Y T <4 S+ 0 0 9 -3,-1.2 3,-0.3 1,-0.2 -2,-0.2 0.826 110.1 43.5 -59.6 -33.0 18.0 48.2 37.2 90 22 A N T >< S+ 0 0 19 -4,-1.2 3,-1.5 1,-0.2 -1,-0.2 0.182 74.2 117.9-100.9 18.0 15.2 45.6 37.3 91 23 A L T < S+ 0 0 52 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.1 0.661 84.9 36.3 -62.0 -13.8 16.3 43.5 34.3 92 24 A L T 3 S+ 0 0 90 -3,-0.3 -1,-0.3 93,-0.2 -2,-0.1 0.310 88.9 110.0-120.6 9.5 16.9 40.4 36.6 93 25 A T S < S- 0 0 5 -3,-1.5 20,-0.1 18,-0.2 96,-0.1 -0.374 87.5 -72.8 -74.8 163.5 14.1 40.8 39.1 94 26 A P - 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0 0 0 -17,-2.5 -18,-0.2 -2,-0.3 -1,-0.1 -0.155 40.9 -86.9 -62.8 159.7 9.0 43.6 38.9 112 44 A A - 0 0 10 88,-2.5 88,-0.3 1,-0.1 -26,-0.2 -0.326 31.4-126.4 -61.4 151.8 10.1 46.9 40.5 113 45 A T - 0 0 0 -28,-1.8 4,-0.3 -3,-0.1 -1,-0.1 0.822 49.5-119.9 -71.0 -28.4 13.4 46.6 42.4 114 46 A G > - 0 0 0 3,-0.1 4,-2.5 2,-0.1 5,-0.2 0.274 13.3-102.0 97.3 136.6 11.8 48.1 45.5 115 47 A S H > S+ 0 0 11 88,-0.5 4,-2.8 1,-0.2 5,-0.3 0.864 121.6 58.8 -59.5 -35.1 12.8 51.3 47.2 116 48 A V H > S+ 0 0 1 87,-0.3 4,-2.2 146,-0.3 -1,-0.2 0.939 110.3 40.9 -60.0 -45.1 14.5 49.3 49.9 117 49 A A H > S+ 0 0 0 -4,-0.3 4,-3.0 2,-0.2 -2,-0.2 0.908 114.7 50.9 -71.1 -39.5 16.8 47.6 47.3 118 50 A T H X S+ 0 0 0 -4,-2.5 4,-1.9 2,-0.2 5,-0.2 0.924 112.1 47.7 -66.0 -40.0 17.4 50.8 45.3 119 51 A A H X S+ 0 0 1 -4,-2.8 4,-1.9 -5,-0.2 -2,-0.2 0.964 115.0 45.7 -62.7 -49.0 18.4 52.7 48.5 120 52 A T H X S+ 0 0 6 -4,-2.2 4,-2.3 -5,-0.3 -2,-0.2 0.912 111.1 52.6 -59.7 -43.8 20.7 50.0 49.6 121 53 A A H X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.867 106.7 52.2 -63.1 -36.6 22.3 49.6 46.2 122 54 A Q H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.921 110.1 48.6 -67.0 -41.3 23.1 53.3 45.9 123 55 A I H X S+ 0 0 3 -4,-1.9 4,-1.3 1,-0.2 -2,-0.2 0.929 111.5 50.1 -64.5 -40.1 24.8 53.2 49.3 124 56 A M H X>S+ 0 0 0 -4,-2.3 5,-1.4 1,-0.2 4,-1.2 0.920 108.4 52.3 -64.3 -38.9 26.8 50.1 48.3 125 57 A K H <5S+ 0 0 20 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.869 102.0 60.5 -64.6 -34.6 27.9 51.7 45.0 126 58 A Y H <5S+ 0 0 28 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.902 115.4 34.3 -58.5 -37.7 29.1 54.7 47.0 127 59 A H H <5S- 0 0 37 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.567 98.7-138.5 -92.5 -9.6 31.5 52.3 48.8 128 60 A N T <5 - 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