==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 09-MAY-08 2ZOE . COMPND 2 MOLECULE: HEMAGGLUTININ COMPONENTS HA3; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR T.NAKAMURA,M.KOTANI,T.TONOZUKA,A.IDE,K.OGUMA,A.NISHIKAWA . 588 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26967.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 388 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 221 37.6 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 . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 72 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 0 0 PARALLEL BRIDGES PER LADDER . 5 4 3 5 8 7 1 2 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 1 0 1 0 0 1 0 0 2 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 17 A N 0 0 122 0, 0.0 117,-1.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 -9.1 70.3 93.7 40.4 2 18 A N B -A 117 0A 109 115,-0.2 2,-0.4 2,-0.0 115,-0.2 -0.512 360.0-170.0 -73.5 138.8 72.6 96.6 41.4 3 19 A V - 0 0 21 113,-0.8 2,-1.9 -2,-0.2 -1,-0.0 -0.945 18.0-144.2-137.9 115.4 76.3 96.3 40.4 4 20 A N + 0 0 156 -2,-0.4 2,-0.3 112,-0.0 112,-0.0 -0.478 62.3 95.8 -82.2 72.7 79.1 98.6 41.6 5 21 A L S S- 0 0 19 -2,-1.9 110,-0.2 1,-0.1 -2,-0.1 -0.984 74.0 -77.8-154.9 164.0 81.3 99.0 38.6 6 22 A A - 0 0 58 -2,-0.3 109,-0.2 1,-0.1 2,-0.1 0.131 56.3 -79.4 -61.4 169.3 81.9 101.4 35.6 7 23 A D S S+ 0 0 105 107,-0.1 2,-0.3 108,-0.1 107,-0.2 -0.433 85.1 59.7 -69.0 140.1 79.9 101.8 32.4 8 24 A G E S-B 113 0B 32 105,-1.6 105,-1.6 -2,-0.1 2,-0.3 -0.844 84.8 -46.1 138.7-172.5 80.5 99.2 29.7 9 25 A N E -B 112 0B 37 157,-0.4 157,-1.7 -2,-0.3 2,-0.3 -0.742 49.6-173.1 -97.7 143.7 80.4 95.5 28.8 10 26 A Y E -BC 111 165B 10 101,-2.5 101,-1.8 -2,-0.3 2,-0.4 -0.979 22.9-144.7-136.4 146.8 81.8 92.7 31.0 11 27 A V E -BC 110 164B 0 153,-2.8 153,-2.4 -2,-0.3 2,-0.4 -0.948 31.3-170.9-103.2 134.7 82.5 89.0 31.0 12 28 A V E -BC 109 163B 0 97,-3.0 97,-2.5 -2,-0.4 2,-0.7 -0.990 25.5-142.2-137.5 134.0 81.9 87.5 34.4 13 29 A N E -BC 108 162B 26 149,-2.9 149,-2.3 -2,-0.4 95,-0.2 -0.849 13.6-173.3 -89.2 114.3 82.5 84.1 36.1 14 30 A R E - 0 0 39 93,-2.8 146,-2.4 -2,-0.7 94,-0.2 0.447 47.8-106.2 -90.7 -1.9 79.5 83.4 38.4 15 31 A G E -B 107 0B 2 92,-0.6 92,-2.2 144,-0.2 -1,-0.3 -0.296 31.7 -69.4 109.5 172.9 81.2 80.2 39.8 16 32 A D E S+ 0 0 58 90,-0.2 141,-0.3 142,-0.2 90,-0.2 -0.455 94.6 57.9 -92.9 167.7 81.1 76.4 39.7 17 33 A G E + 0 0 3 1,-0.3 139,-2.9 -2,-0.2 2,-0.3 0.628 62.1 151.1 88.1 15.8 78.4 74.2 41.1 18 34 A W E -BD 105 155B 1 87,-2.6 87,-1.6 -3,-0.3 2,-0.3 -0.616 25.8-162.9 -78.4 137.3 75.3 75.5 39.3 19 35 A I E - D 0 154B 2 135,-3.0 135,-1.7 -2,-0.3 2,-0.3 -0.917 16.2-123.2-118.7 149.9 72.5 73.1 38.7 20 36 A L > - 0 0 2 83,-0.4 3,-1.0 -2,-0.3 130,-0.2 -0.657 25.4-100.8-102.0 149.8 69.7 73.6 36.1 21 37 A S T 3 S+ 0 0 1 -2,-0.3 130,-0.2 1,-0.2 -1,-0.1 -0.289 96.6 5.2 -65.4 142.3 65.9 73.7 36.6 22 38 A R T 3 S+ 0 0 16 128,-2.7 -1,-0.2 1,-0.1 3,-0.2 0.392 105.9 88.5 68.3 5.2 63.8 70.6 35.7 23 39 A Q X + 0 0 15 -3,-1.0 3,-1.2 127,-0.2 4,-0.3 0.224 46.1 120.2-118.0 22.3 66.7 68.3 34.8 24 40 A N T 3 S+ 0 0 3 1,-0.3 3,-0.3 126,-0.2 -1,-0.1 0.828 85.2 27.3 -47.0 -49.1 67.3 66.9 38.3 25 41 A Q T > S+ 0 0 9 123,-0.2 3,-1.4 -3,-0.2 -1,-0.3 0.228 82.8 113.6-109.8 13.7 66.7 63.2 37.5 26 42 A N T < S+ 0 0 27 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.810 82.5 47.1 -55.6 -32.7 67.6 63.1 33.8 27 43 A L T 3 S- 0 0 30 74,-0.7 -1,-0.3 -4,-0.3 75,-0.1 0.590 113.2-123.9 -87.7 -10.8 70.6 60.9 34.5 28 44 A G < - 0 0 0 -3,-1.4 73,-1.6 73,-0.2 2,-0.3 -0.279 21.4 -99.5 94.9 177.6 68.6 58.5 36.7 29 45 A G E -E 100 0B 0 71,-0.2 271,-1.6 -2,-0.1 2,-0.4 -0.851 17.8-126.1-140.2 175.9 69.0 57.3 40.3 30 46 A N E -E 99 0B 0 69,-3.2 69,-1.9 -2,-0.3 2,-0.4 -0.957 11.6-157.6-136.0 135.5 70.3 54.4 42.3 31 47 A I E +Ef 98 302B 4 270,-2.1 272,-2.2 -2,-0.4 2,-0.3 -0.953 21.3 155.8-121.3 130.6 68.7 52.3 45.0 32 48 A S E -E 97 0B 0 65,-2.2 65,-3.1 -2,-0.4 2,-0.3 -0.904 12.0-174.1-142.6 171.6 70.5 50.3 47.7 33 49 A N E > +E 96 0B 8 -2,-0.3 3,-1.2 63,-0.2 58,-0.2 -0.976 48.6 32.4-156.3 169.3 70.0 48.8 51.2 34 50 A N T 3 S- 0 0 49 61,-1.3 59,-0.3 58,-0.6 -1,-0.1 0.823 124.5 -38.9 51.7 54.3 71.3 47.0 54.2 35 51 A G T 3 S+ 0 0 24 57,-0.9 2,-0.3 56,-0.5 226,-0.3 0.617 95.0 146.9 75.9 13.9 74.9 48.2 54.4 36 52 A C < - 0 0 0 -3,-1.2 55,-3.7 56,-0.3 2,-0.6 -0.630 46.9-131.8 -80.2 139.5 75.6 48.1 50.6 37 53 A T E -MN 90 259C 36 222,-3.0 222,-2.6 -2,-0.3 2,-0.4 -0.847 23.5-160.3 -90.4 119.8 77.9 50.8 49.2 38 54 A A E -MN 89 258C 0 51,-2.9 51,-2.1 -2,-0.6 2,-0.4 -0.847 6.8-169.4-102.5 135.3 76.3 52.4 46.2 39 55 A I E +MN 88 257C 14 218,-2.8 218,-2.2 -2,-0.4 2,-0.3 -0.986 7.4 178.8-126.3 134.9 78.5 54.2 43.6 40 56 A V E +MN 87 256C 0 47,-2.4 47,-2.9 -2,-0.4 2,-0.3 -0.993 16.1 143.1-131.9 146.4 77.4 56.5 40.8 41 57 A G E -MN 86 255C 0 214,-2.3 214,-1.8 -2,-0.3 2,-0.3 -0.862 28.6-142.0-159.2-170.0 79.6 58.3 38.3 42 58 A D E -MN 85 254C 0 43,-1.8 43,-1.6 212,-0.3 2,-0.9 -0.889 14.7-143.0-169.9 134.6 80.1 59.5 34.8 43 59 A L E -M 84 0C 100 210,-1.3 41,-0.2 -2,-0.3 2,-0.2 -0.845 35.7-147.3 -99.8 90.2 83.0 59.9 32.3 44 60 A R E +M 83 0C 49 39,-1.4 39,-1.2 -2,-0.9 2,-0.2 -0.411 26.9 166.5 -65.7 127.2 81.9 63.2 30.7 45 61 A I >> - 0 0 50 -2,-0.2 4,-1.0 37,-0.2 3,-0.9 -0.715 51.6 -86.4-128.4-177.5 82.8 63.5 27.0 46 62 A R T 34 S+ 0 0 146 33,-0.4 3,-0.2 1,-0.2 34,-0.1 0.811 119.5 58.8 -66.6 -31.9 81.7 65.8 24.3 47 63 A E T 34 S+ 0 0 112 1,-0.2 -1,-0.2 3,-0.1 3,-0.1 0.710 119.2 28.0 -73.7 -21.1 78.7 63.8 23.1 48 64 A T T <4 S+ 0 0 11 -3,-0.9 2,-0.6 1,-0.1 -1,-0.2 0.363 107.3 76.6-117.5 1.1 77.0 64.0 26.6 49 65 A A < + 0 0 19 -4,-1.0 -1,-0.1 -3,-0.2 30,-0.0 -0.771 63.1 173.9-115.5 85.3 78.4 67.3 27.9 50 66 A T - 0 0 65 -2,-0.6 2,-0.2 -3,-0.1 -3,-0.1 -0.789 25.3-134.4 -98.6 126.8 76.5 70.0 26.1 51 67 A P - 0 0 45 0, 0.0 2,-0.6 0, 0.0 75,-0.2 -0.513 15.8-136.7 -73.8 148.0 76.9 73.7 26.9 52 68 A Y E -G 125 0B 32 73,-2.2 73,-2.4 -2,-0.2 2,-0.5 -0.930 17.1-167.4-109.6 113.9 73.8 75.9 27.3 53 69 A Y E -G 124 0B 44 -2,-0.6 71,-0.2 71,-0.2 8,-0.1 -0.875 12.4-178.8 -98.8 128.9 73.9 79.3 25.6 54 70 A Y E -G 123 0B 28 69,-3.2 69,-2.2 -2,-0.5 359,-0.1 -0.784 26.9-176.4-119.9 82.3 71.2 81.9 26.5 55 71 A P - 0 0 48 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.123 12.8-146.3 -82.4 176.9 72.3 84.7 24.2 56 72 A T - 0 0 20 3,-2.6 66,-0.1 1,-0.1 350,-0.1 -0.840 35.1 -86.6-138.6 169.8 71.0 88.3 23.8 57 73 A A S S+ 0 0 88 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.900 126.7 27.7 -44.3 -58.2 70.6 90.9 21.0 58 74 A S S S+ 0 0 58 1,-0.2 2,-0.6 -3,-0.0 -1,-0.2 0.716 120.9 57.3 -82.6 -22.9 74.1 92.4 21.4 59 75 A F - 0 0 3 51,-0.1 -3,-2.6 4,-0.0 -1,-0.2 -0.860 69.5-178.3-115.7 98.5 75.8 89.2 22.7 60 76 A N > - 0 0 96 -2,-0.6 4,-2.3 -5,-0.2 3,-0.4 -0.330 43.5 -93.0 -86.7 174.6 75.5 86.2 20.4 61 77 A E H > S+ 0 0 103 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.893 124.7 49.0 -58.3 -47.7 76.9 82.7 21.1 62 78 A E H > S+ 0 0 103 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.844 112.0 51.2 -60.8 -33.9 80.2 83.2 19.3 63 79 A Y H > S+ 0 0 57 -3,-0.4 4,-1.4 2,-0.2 -2,-0.2 0.877 111.9 46.0 -70.8 -40.0 80.7 86.4 21.3 64 80 A I H X S+ 0 0 1 -4,-2.3 4,-2.1 2,-0.2 5,-0.2 0.950 115.2 48.1 -63.2 -50.0 79.9 84.7 24.6 65 81 A K H X S+ 0 0 58 -4,-3.0 4,-2.9 1,-0.2 5,-0.2 0.951 111.6 46.1 -56.2 -58.6 82.3 81.8 23.7 66 82 A N H X S+ 0 0 80 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.849 115.4 45.6 -60.1 -38.8 85.3 83.8 22.6 67 83 A N H X S+ 0 0 36 -4,-1.4 4,-1.2 -5,-0.2 5,-0.3 0.838 115.3 46.4 -76.5 -34.2 85.2 86.2 25.6 68 84 A V H X S+ 0 0 0 -4,-2.1 4,-2.9 -5,-0.2 -2,-0.2 0.917 114.4 47.3 -68.5 -46.1 84.7 83.5 28.2 69 85 A Q H < S+ 0 0 29 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.677 109.7 54.3 -74.3 -17.7 87.5 81.3 26.7 70 86 A N H < S+ 0 0 129 -4,-1.0 -1,-0.2 -5,-0.2 -2,-0.2 0.862 123.3 24.2 -79.7 -39.1 89.9 84.2 26.4 71 87 A V H < S+ 0 0 53 -4,-1.2 -2,-0.2 2,-0.1 -3,-0.2 0.876 130.2 27.8 -92.3 -46.9 89.6 85.2 30.1 72 88 A F S < S- 0 0 40 -4,-2.9 2,-0.0 -5,-0.3 -59,-0.0 -0.141 109.7 -36.7-105.4-162.6 88.5 81.9 31.8 73 89 A A - 0 0 65 1,-0.1 2,-1.3 -2,-0.1 -1,-0.2 -0.321 52.5-123.5 -66.6 137.2 88.9 78.2 31.0 74 90 A N > - 0 0 46 1,-0.2 4,-1.8 -5,-0.1 -1,-0.1 -0.686 32.6-179.9 -77.7 95.4 88.8 77.1 27.4 75 91 A F H > S+ 0 0 22 -2,-1.3 4,-1.4 1,-0.2 -1,-0.2 0.686 75.0 59.8 -75.9 -19.5 86.0 74.6 27.7 76 92 A T H 4 S+ 0 0 25 2,-0.2 4,-0.5 1,-0.2 -1,-0.2 0.921 109.8 41.5 -72.4 -46.9 86.1 73.6 24.0 77 93 A E H >4 S+ 0 0 127 1,-0.2 3,-0.8 2,-0.2 -2,-0.2 0.872 115.7 51.5 -65.2 -38.6 89.7 72.4 24.3 78 94 A A H >< S+ 0 0 45 -4,-1.8 3,-1.6 1,-0.2 -1,-0.2 0.812 98.3 66.6 -68.0 -31.3 89.0 70.8 27.7 79 95 A S T 3< S+ 0 0 26 -4,-1.4 -33,-0.4 1,-0.3 -1,-0.2 0.676 87.8 67.8 -66.3 -20.1 85.9 68.9 26.3 80 96 A E T < S+ 0 0 125 -3,-0.8 -1,-0.3 -4,-0.5 -2,-0.1 0.598 91.3 71.2 -74.9 -11.1 88.2 66.7 24.1 81 97 A I S < S- 0 0 109 -3,-1.6 -1,-0.1 -4,-0.2 -37,-0.1 -0.920 84.8-128.2-116.1 110.9 89.7 65.0 27.1 82 98 A P - 0 0 85 0, 0.0 2,-0.4 0, 0.0 -37,-0.2 -0.277 28.2-175.9 -59.0 138.2 87.5 62.5 29.1 83 99 A I E -M 44 0C 75 -39,-1.2 -39,-1.4 -4,-0.1 2,-0.3 -1.000 10.1-146.8-139.0 136.6 87.3 63.1 32.8 84 100 A G E +M 43 0C 44 -2,-0.4 2,-0.3 -41,-0.2 -41,-0.2 -0.740 15.7 175.5-106.1 148.5 85.6 61.0 35.5 85 101 A F E +M 42 0C 23 -43,-1.6 -43,-1.8 -2,-0.3 2,-0.3 -0.983 7.6 176.6-141.7 147.7 83.8 61.8 38.7 86 102 A E E -M 41 0C 123 -2,-0.3 2,-0.3 -45,-0.2 -45,-0.3 -0.995 15.8-152.9-149.6 157.3 81.9 59.6 41.1 87 103 A F E -M 40 0C 73 -47,-2.9 -47,-2.4 -2,-0.3 2,-0.3 -0.942 12.2-167.8-123.1 147.1 80.1 59.6 44.4 88 104 A S E +M 39 0C 85 -2,-0.3 2,-0.3 -49,-0.2 -49,-0.2 -0.988 8.5 174.1-136.9 150.5 79.6 56.8 46.9 89 105 A K E -M 38 0C 91 -51,-2.1 -51,-2.9 -2,-0.3 2,-0.5 -0.982 28.1-127.1-150.6 140.3 77.5 56.3 50.0 90 106 A T E -M 37 0C 81 -2,-0.3 -53,-0.3 -53,-0.3 -56,-0.1 -0.797 28.5-126.0 -90.7 125.6 76.8 53.2 52.2 91 107 A A - 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