==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 16-JUN-09 3HVN . COMPND 2 MOLECULE: HEMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SUIS; . AUTHOR L.XU,B.HUANG,H.DU,C.X.ZHANG,J.XU,X.LI,Z.RAO . 466 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23796.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 312 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 2.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 147 31.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 63 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.1 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 3 0 1 2 1 0 1 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 1 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 PARALLEL BRIDGES PER LADDER . 2 0 3 2 2 1 2 4 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 0 0 0 1 0 0 0 1 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 32 A D > 0 0 125 0, 0.0 4,-1.0 0, 0.0 215,-0.0 0.000 360.0 360.0 360.0 140.6 -10.2 40.6 11.6 2 33 A I H > + 0 0 23 2,-0.2 4,-2.9 1,-0.2 3,-0.3 0.918 360.0 59.5 -75.1 -46.5 -7.9 39.8 14.5 3 34 A N H > S+ 0 0 25 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.853 103.6 54.1 -51.0 -39.0 -6.1 36.9 12.9 4 35 A Q H > S+ 0 0 119 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.924 109.3 46.7 -62.6 -45.8 -5.0 39.2 10.1 5 36 A Y H X S+ 0 0 72 -4,-1.0 4,-1.8 -3,-0.3 -2,-0.2 0.895 111.8 51.6 -63.4 -40.9 -3.5 41.6 12.6 6 37 A F H < S+ 0 0 3 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.899 110.7 48.3 -61.2 -40.6 -1.8 38.7 14.4 7 38 A Q H < S+ 0 0 153 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.825 111.4 50.8 -67.5 -31.8 -0.4 37.5 11.1 8 39 A S H < S+ 0 0 65 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.762 82.9 112.4 -76.7 -26.2 0.8 41.1 10.5 9 40 A L < - 0 0 8 -4,-1.8 2,-0.6 -5,-0.1 -3,-0.0 -0.282 51.3-167.3 -50.6 117.7 2.4 41.2 13.9 10 41 A T + 0 0 111 -2,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.812 27.8 133.4-117.9 90.6 6.2 41.4 13.2 11 42 A Y - 0 0 35 -2,-0.6 216,-0.1 217,-0.0 215,-0.0 -0.831 54.7-119.1-129.7 169.3 8.3 40.7 16.3 12 43 A E > - 0 0 134 -2,-0.3 4,-1.1 1,-0.2 3,-0.2 -0.852 23.3-171.1-114.8 95.4 11.3 38.6 17.3 13 44 A P T >4 S+ 0 0 8 0, 0.0 3,-0.5 0, 0.0 4,-0.4 0.858 83.4 46.5 -51.9 -49.8 10.2 36.2 20.1 14 45 A Q G >4 S+ 0 0 41 1,-0.2 3,-0.9 2,-0.2 327,-0.3 0.873 111.0 51.6 -66.3 -38.5 13.7 34.9 21.0 15 46 A E G 34 S+ 0 0 126 1,-0.2 3,-0.4 -3,-0.2 -1,-0.2 0.672 108.6 52.1 -74.1 -17.0 15.3 38.4 21.2 16 47 A I G << S+ 0 0 53 -4,-1.1 -1,-0.2 -3,-0.5 -2,-0.2 0.455 108.4 52.0 -97.0 -3.4 12.5 39.6 23.5 17 48 A L S < S+ 0 0 0 -3,-0.9 324,-3.2 -4,-0.4 2,-0.4 -0.307 86.0 126.4-122.7 47.1 13.1 36.7 25.9 18 49 A T E -a 341 0A 51 -3,-0.4 2,-0.5 322,-0.2 324,-0.2 -0.849 40.9-164.8-114.1 142.9 16.8 37.1 26.3 19 50 A N E +a 342 0A 40 322,-0.9 324,-3.1 -2,-0.4 -2,-0.0 -0.876 15.9 175.5-128.1 99.9 19.0 37.4 29.4 20 51 A E + 0 0 183 -2,-0.5 323,-0.0 322,-0.2 0, 0.0 0.060 16.2 133.1 -81.3-163.1 22.6 38.6 28.9 21 52 A G + 0 0 42 321,-0.1 324,-0.6 323,-0.0 -2,-0.0 0.492 6.8 157.6 116.1 103.7 25.1 39.4 31.6 22 53 A E + 0 0 127 322,-0.2 134,-0.1 26,-0.0 -2,-0.0 0.727 6.8 156.6-110.8 -72.5 28.8 38.3 31.8 23 54 A Y + 0 0 216 1,-0.1 0, 0.0 321,-0.0 0, 0.0 0.917 29.4 132.1 38.3 72.0 30.9 40.6 34.0 24 55 A I + 0 0 30 1,-0.1 -1,-0.1 322,-0.1 320,-0.0 0.654 31.0 179.6-120.7 -29.8 33.5 38.0 34.6 25 56 A D - 0 0 122 1,-0.1 -1,-0.1 2,-0.0 21,-0.0 -0.312 53.5 -45.9 57.2-138.5 36.9 39.7 34.1 26 57 A N - 0 0 141 19,-0.0 3,-0.1 321,-0.0 -1,-0.1 -0.995 55.0-124.5-132.1 130.5 39.8 37.3 34.7 27 58 A P - 0 0 35 0, 0.0 3,-0.1 0, 0.0 19,-0.1 -0.432 39.0 -92.6 -73.6 143.1 40.2 35.0 37.6 28 59 A P - 0 0 84 0, 0.0 16,-0.4 0, 0.0 3,-0.1 -0.248 57.4 -88.6 -52.8 136.8 43.4 35.1 39.8 29 60 A A - 0 0 42 1,-0.1 355,-0.2 14,-0.1 13,-0.1 -0.072 51.7 -90.7 -50.1 145.1 46.0 32.7 38.6 30 61 A T - 0 0 27 353,-0.2 2,-0.3 -3,-0.1 13,-0.2 -0.289 55.1-170.7 -57.0 141.2 45.9 29.2 40.0 31 62 A T E -B 42 0A 61 11,-2.3 11,-2.6 -3,-0.1 2,-0.4 -0.806 19.9-128.8-134.4 172.7 48.1 28.9 43.1 32 63 A G E -B 41 0A 25 348,-0.4 2,-0.3 -2,-0.3 9,-0.2 -0.984 22.0-176.4-128.6 138.0 49.5 26.4 45.6 33 64 A M E -B 40 0A 101 7,-2.3 7,-2.5 -2,-0.4 2,-0.5 -0.872 22.3-129.6-129.3 160.5 49.3 26.4 49.4 34 65 A L E +B 39 0A 129 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.958 29.8 170.2-113.2 122.9 50.6 24.4 52.3 35 66 A E E > -B 38 0A 91 3,-2.9 3,-1.1 -2,-0.5 -2,-0.0 -0.935 63.3 -34.2-138.7 113.5 48.2 23.2 55.0 36 67 A N T 3 S- 0 0 161 -2,-0.4 320,-0.2 1,-0.3 3,-0.1 0.891 124.7 -40.3 46.1 58.0 48.8 20.7 57.8 37 68 A G T 3 S+ 0 0 54 1,-0.3 319,-1.1 318,-0.1 2,-0.3 0.664 123.8 105.1 68.9 16.4 51.3 18.5 55.9 38 69 A R E < -BC 35 355A 134 -3,-1.1 -3,-2.9 317,-0.2 2,-0.5 -0.883 66.4-131.4-126.5 158.2 49.1 18.8 52.8 39 70 A F E -BC 34 354A 8 315,-1.5 315,-1.6 -2,-0.3 2,-0.8 -0.945 15.2-156.3-114.7 118.7 49.4 20.7 49.5 40 71 A V E -BC 33 353A 12 -7,-2.5 -7,-2.3 -2,-0.5 2,-0.8 -0.826 4.1-165.2 -98.1 107.7 46.4 22.7 48.4 41 72 A V E -BC 32 352A 2 311,-3.0 311,-1.3 -2,-0.8 2,-0.7 -0.825 7.9-164.4 -92.3 107.4 46.3 23.3 44.6 42 73 A L E +BC 31 351A 18 -11,-2.6 -11,-2.3 -2,-0.8 2,-0.5 -0.843 13.0 172.4 -98.5 113.8 43.8 26.1 43.9 43 74 A R E + C 0 350A 104 307,-2.9 307,-3.1 -2,-0.7 2,-0.5 -0.944 4.4 178.4-124.6 109.9 42.7 26.3 40.3 44 75 A R E - C 0 349A 40 -2,-0.5 2,-0.3 -16,-0.4 305,-0.3 -0.946 9.1-173.6-113.5 120.0 39.9 28.6 39.3 45 76 A E E - C 0 348A 98 303,-2.7 303,-2.7 -2,-0.5 2,-0.6 -0.818 27.1-112.6-115.9 154.9 38.9 28.9 35.6 46 77 A K E + C 0 347A 87 -2,-0.3 301,-0.2 301,-0.2 2,-0.2 -0.735 44.1 167.0 -88.5 115.7 36.5 31.1 33.7 47 78 A K E - C 0 346A 77 299,-2.8 299,-2.8 -2,-0.6 2,-0.4 -0.673 26.2-131.2-120.0 175.8 33.5 29.3 32.2 48 79 A N E - C 0 345A 86 297,-0.3 2,-0.4 -2,-0.2 297,-0.3 -0.996 10.1-159.0-134.1 133.5 30.2 30.1 30.7 49 80 A I E - C 0 344A 29 295,-2.9 295,-2.3 -2,-0.4 2,-0.4 -0.926 10.0-171.9-113.3 136.4 26.7 28.8 31.4 50 81 A T E - C 0 343A 80 -2,-0.4 2,-0.4 293,-0.2 293,-0.2 -0.970 5.4-176.5-128.0 139.7 23.8 29.0 28.9 51 82 A N E + C 0 342A 66 291,-2.5 291,-1.4 -2,-0.4 2,-0.5 -0.912 6.7 173.5-142.3 114.5 20.1 28.1 29.4 52 83 A N E + C 0 341A 69 -2,-0.4 2,-0.3 289,-0.2 289,-0.3 -0.931 28.0 136.9-120.3 106.4 17.4 28.3 26.7 53 84 A S E - C 0 340A 42 287,-2.9 287,-2.0 -2,-0.5 -2,-0.0 -1.000 49.3-155.2-154.1 148.7 14.1 26.9 27.8 54 85 A A S S+ 0 0 15 -2,-0.3 2,-0.8 285,-0.3 275,-0.5 0.237 75.5 97.1-104.7 9.3 10.3 27.5 27.8 55 86 A D E -D 328 0B 64 273,-0.1 2,-0.7 285,-0.1 273,-0.2 -0.844 59.6-166.2-102.2 99.1 9.8 25.5 31.0 56 87 A I E -D 327 0B 23 271,-2.6 271,-2.6 -2,-0.8 2,-0.5 -0.766 8.2-150.2 -93.2 114.3 9.7 28.0 33.8 57 88 A A E -D 326 0B 16 -2,-0.7 269,-0.3 105,-0.3 268,-0.0 -0.701 18.4-136.9 -81.9 126.3 9.9 26.6 37.3 58 89 A V + 0 0 8 267,-1.2 3,-0.1 -2,-0.5 6,-0.1 -0.206 24.5 176.8 -77.7 172.2 8.1 28.6 39.9 59 90 A I + 0 0 8 1,-0.3 2,-0.7 4,-0.1 -1,-0.1 0.457 62.6 53.4-138.3 -68.9 9.3 29.6 43.3 60 91 A D - 0 0 61 1,-0.2 -1,-0.3 3,-0.1 235,-0.0 -0.717 60.1-158.3 -82.0 115.4 7.0 31.8 45.4 61 92 A A S S+ 0 0 35 -2,-0.7 3,-0.4 1,-0.2 -1,-0.2 0.701 98.0 49.6 -63.6 -18.3 3.6 30.3 45.6 62 93 A K S S+ 0 0 186 1,-0.2 -1,-0.2 3,-0.0 -2,-0.0 0.837 102.2 57.3 -87.8 -39.3 2.4 33.9 46.4 63 94 A A S S+ 0 0 53 2,-0.0 2,-0.7 1,-0.0 -1,-0.2 0.035 84.5 124.8 -78.5 29.4 4.3 35.5 43.5 64 95 A A + 0 0 40 -3,-0.4 18,-0.1 1,-0.1 -3,-0.0 -0.826 24.0 157.8-101.0 108.6 2.3 33.2 41.3 65 96 A N + 0 0 45 -2,-0.7 2,-0.5 5,-0.0 -1,-0.1 -0.117 47.6 118.3-108.3 31.7 0.2 34.7 38.5 66 97 A I + 0 0 14 258,-0.1 -2,-0.0 19,-0.0 170,-0.0 -0.874 26.5 142.5-111.7 127.6 0.3 31.4 36.7 67 98 A Y > - 0 0 20 -2,-0.5 3,-2.6 168,-0.0 166,-0.3 -0.968 57.1 -77.7-157.1 149.2 -2.7 29.1 35.7 68 99 A P T 3 S+ 0 0 0 0, 0.0 166,-0.2 0, 0.0 3,-0.1 -0.184 118.3 10.3 -51.0 127.6 -3.6 26.9 32.7 69 100 A G T 3 S+ 0 0 1 164,-2.8 165,-0.1 1,-0.3 2,-0.1 0.435 90.0 160.1 82.2 0.0 -4.8 29.0 29.8 70 101 A A < - 0 0 0 -3,-2.6 163,-2.9 163,-0.2 2,-0.8 -0.339 38.7-134.8 -59.4 127.7 -3.7 32.1 31.5 71 102 A L E +E 232 0B 0 161,-0.2 15,-3.1 15,-0.2 2,-0.3 -0.779 34.5 175.5 -89.3 110.6 -3.4 35.0 29.1 72 103 A L E -EF 231 85B 0 159,-2.4 159,-3.2 -2,-0.8 13,-0.2 -0.837 30.1-112.1-119.7 153.9 -0.1 36.8 29.9 73 104 A R E -E 230 0B 76 11,-2.8 2,-1.1 -2,-0.3 11,-0.4 -0.514 25.0-125.5 -80.6 149.8 1.8 39.7 28.3 74 105 A A + 0 0 0 155,-1.9 2,-0.2 -2,-0.2 -1,-0.1 -0.718 66.0 106.8 -97.7 85.6 5.2 39.0 26.7 75 106 A D S > S- 0 0 37 -2,-1.1 4,-2.5 153,-0.1 3,-0.2 -0.770 88.4 -68.5-144.7-173.3 7.5 41.5 28.4 76 107 A Q H > S+ 0 0 106 1,-0.2 4,-2.2 -2,-0.2 6,-0.2 0.799 128.5 59.7 -54.4 -30.4 10.3 42.0 31.0 77 108 A N H 4>S+ 0 0 63 2,-0.2 5,-3.1 1,-0.2 -1,-0.2 0.964 107.4 42.4 -61.6 -53.7 7.7 40.9 33.6 78 109 A L H >45S+ 0 0 0 1,-0.2 3,-1.2 4,-0.2 -2,-0.2 0.855 113.7 55.6 -58.6 -35.2 7.2 37.6 31.9 79 110 A L H 3<5S+ 0 0 12 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.866 105.9 49.4 -66.5 -37.1 11.0 37.5 31.5 80 111 A D T 3<5S- 0 0 59 -4,-2.2 -1,-0.3 -3,-0.2 -2,-0.2 0.036 121.0-105.9 -92.1 26.7 11.6 37.9 35.2 81 112 A N T < 5S+ 0 0 25 -3,-1.2 -3,-0.2 1,-0.1 -2,-0.1 0.768 101.6 100.8 54.7 27.2 9.1 35.1 36.0 82 113 A N < - 0 0 89 -5,-3.1 -4,-0.2 -6,-0.2 -3,-0.1 -0.447 58.2-178.3-135.7 61.6 6.6 37.9 37.1 83 114 A P - 0 0 6 0, 0.0 2,-0.5 0, 0.0 -9,-0.1 0.041 25.9-118.1 -64.2 166.1 4.3 38.1 34.1 84 115 A T - 0 0 35 -11,-0.4 -11,-2.8 -9,-0.0 2,-0.3 -0.937 25.3-134.3-109.6 127.8 1.3 40.5 33.6 85 116 A L B -F 72 0B 26 -2,-0.5 2,-0.9 -13,-0.2 -13,-0.2 -0.582 5.1-142.9 -83.7 138.7 -2.1 39.0 33.2 86 117 A I - 0 0 3 -15,-3.1 2,-1.8 -2,-0.3 -15,-0.2 -0.818 12.4-163.3-102.0 94.4 -4.5 40.3 30.5 87 118 A S + 0 0 104 -2,-0.9 2,-0.2 135,-0.1 -15,-0.0 -0.549 37.7 135.3 -80.3 81.3 -8.0 40.2 32.0 88 119 A I S S- 0 0 25 -2,-1.8 2,-0.4 -17,-0.1 -17,-0.1 -0.754 70.2 -63.3-121.2 168.8 -10.0 40.4 28.8 89 120 A A - 0 0 62 -2,-0.2 2,-0.2 1,-0.1 126,-0.0 -0.368 64.3-145.9 -53.2 109.5 -13.1 38.6 27.5 90 121 A R - 0 0 26 -2,-0.4 2,-0.4 24,-0.2 23,-0.3 -0.581 3.1-126.7 -89.2 143.9 -11.8 35.1 27.2 91 122 A G - 0 0 12 119,-1.8 118,-0.1 -2,-0.2 -1,-0.0 -0.715 37.6 -96.2 -88.6 136.4 -12.7 32.5 24.6 92 123 A D - 0 0 94 -2,-0.4 2,-0.3 21,-0.1 20,-0.2 -0.218 52.3-177.8 -51.5 129.9 -14.0 29.1 25.7 93 124 A L E -G 111 0B 9 18,-2.1 18,-1.6 111,-0.0 2,-0.4 -0.945 24.9-116.3-136.6 156.5 -11.1 26.6 25.7 94 125 A T E -G 110 0B 40 -2,-0.3 108,-3.2 16,-0.2 2,-0.3 -0.782 25.8-164.5 -99.7 130.9 -10.5 22.9 26.4 95 126 A L E -GH 109 201B 2 14,-2.9 14,-2.8 -2,-0.4 2,-0.3 -0.822 0.5-162.0-112.1 151.3 -8.3 21.7 29.2 96 127 A S E -GH 108 200B 9 104,-2.8 104,-3.0 -2,-0.3 2,-0.7 -0.959 15.4-134.3-132.8 150.7 -6.8 18.2 29.8 97 128 A L E -GH 107 199B 1 10,-2.6 10,-0.9 -2,-0.3 2,-0.4 -0.875 22.1-168.6-110.4 103.5 -5.3 16.5 32.9 98 129 A N E - 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