==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 13-APR-10 3AH1 . COMPND 2 MOLECULE: MAIN HEMAGGLUTININ COMPONENT; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR T.NAKAMURA,T.TONOZUKA,A.IDE,T.YUZAWA,K.OGUMA,A.NISHIKAWA . 571 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23217.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 383 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 214 37.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 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 . 55 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 2.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.9 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 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 24 4 2 6 12 6 0 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 . 1 1 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 1 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 4 A T 0 0 96 0, 0.0 3,-0.2 0, 0.0 478,-0.0 0.000 360.0 360.0 360.0 158.6 40.8 3.0 23.3 2 5 A N > + 0 0 23 1,-0.1 3,-1.6 2,-0.1 0, 0.0 0.272 360.0 104.5-104.9 9.1 39.2 1.0 20.4 3 6 A A T 3 S+ 0 0 3 1,-0.3 138,-0.2 3,-0.1 -1,-0.1 0.743 81.5 46.9 -62.2 -27.9 35.9 0.6 22.3 4 7 A N T 3 S+ 0 0 38 -3,-0.2 -1,-0.3 133,-0.1 132,-0.1 0.260 83.5 130.2-100.0 11.0 34.1 3.2 20.1 5 8 A D S < S- 0 0 9 -3,-1.6 2,-2.7 1,-0.1 -3,-0.1 -0.253 75.9 -96.3 -67.2 157.6 35.4 1.9 16.8 6 9 A L + 0 0 0 86,-0.0 380,-0.2 132,-0.0 -1,-0.1 -0.282 60.7 166.4 -79.7 57.7 32.9 1.4 14.0 7 10 A R > - 0 0 32 -2,-2.7 3,-1.3 -4,-0.1 40,-0.2 -0.448 41.9 -98.8 -73.9 146.7 32.4 -2.4 14.6 8 11 A N T 3 S+ 0 0 76 1,-0.2 40,-0.2 -2,-0.1 -1,-0.1 -0.274 104.3 17.1 -63.5 147.8 29.5 -4.2 12.9 9 12 A N T 3 S+ 0 0 52 38,-1.7 -1,-0.2 1,-0.2 2,-0.1 0.420 95.4 131.1 67.9 0.5 26.4 -4.8 14.9 10 13 A E < - 0 0 9 -3,-1.3 37,-2.5 221,-0.1 2,-0.4 -0.451 51.7-133.5 -87.3 160.4 27.4 -2.2 17.5 11 14 A V E -A 46 0A 3 35,-0.2 128,-2.0 -2,-0.1 129,-0.4 -0.942 27.4-177.6-122.5 132.6 25.1 0.5 18.8 12 15 A F E -AB 45 138A 0 33,-3.1 33,-2.3 -2,-0.4 2,-0.5 -0.900 35.5-131.0-132.7 150.5 26.1 4.2 19.2 13 16 A F E - B 0 137A 10 124,-2.5 124,-2.4 -2,-0.3 2,-0.6 -0.882 34.9-149.6 -84.9 133.5 25.2 7.7 20.2 14 17 A I E + B 0 136A 1 -2,-0.5 10,-2.6 29,-0.3 122,-0.2 -0.954 22.5 179.5-113.0 114.4 26.2 9.8 17.2 15 18 A S E - B 0 135A 1 120,-3.2 120,-2.5 -2,-0.6 2,-0.2 -0.748 35.0-105.1-112.5 154.1 27.2 13.3 18.2 16 19 A P E > - B 0 134A 1 0, 0.0 3,-1.7 0, 0.0 118,-0.2 -0.553 37.3-121.0 -67.7 146.7 28.5 16.5 16.5 17 20 A S T 3 S+ 0 0 32 116,-2.4 3,-0.2 113,-0.4 117,-0.1 0.727 111.1 61.2 -63.5 -20.0 32.2 16.8 17.2 18 21 A N T 3 S+ 0 0 108 115,-0.3 -1,-0.3 1,-0.2 2,-0.2 0.494 114.9 25.5 -84.0 -6.0 31.5 20.2 18.8 19 22 A N X - 0 0 54 -3,-1.7 3,-1.2 3,-0.1 -1,-0.2 -0.693 49.3-172.3-165.1 104.4 29.3 18.7 21.6 20 23 A T T 3 S+ 0 0 73 1,-0.2 -1,-0.1 -2,-0.2 -3,-0.1 0.662 88.8 67.1 -69.5 -15.1 29.2 15.2 23.1 21 24 A N T 3 S+ 0 0 100 15,-0.1 16,-2.4 -5,-0.0 2,-0.4 0.451 90.9 69.9 -90.0 -1.2 26.0 16.1 25.0 22 25 A K E < -V 36 0B 66 -3,-1.2 2,-0.3 14,-0.2 14,-0.2 -0.958 68.2-179.0-113.1 137.5 23.9 16.5 21.9 23 26 A V E -V 35 0B 0 12,-3.7 12,-2.2 -2,-0.4 -8,-0.2 -0.963 35.9 -86.2-139.7 155.0 23.1 13.3 19.9 24 27 A L E -V 34 0B 2 -10,-2.6 2,-0.4 -2,-0.3 -10,-0.2 -0.377 50.4-169.9 -62.0 128.8 21.2 12.1 16.8 25 28 A D E -V 33 0B 7 8,-1.9 8,-2.0 -2,-0.1 2,-1.0 -0.984 29.4-138.9-137.2 121.2 17.6 11.6 17.6 26 29 A K E +V 32 0B 10 16,-2.6 6,-0.2 -2,-0.4 5,-0.1 -0.737 31.6 174.2 -73.6 104.9 14.7 10.0 15.8 27 30 A I + 0 0 77 4,-2.2 2,-0.2 -2,-1.0 -1,-0.2 0.907 59.6 8.1 -86.0 -47.6 12.0 12.6 16.7 28 31 A S S S- 0 0 41 3,-1.5 51,-0.1 51,-0.0 0, 0.0 -0.589 96.0 -81.7-120.0-174.1 9.1 11.4 14.7 29 32 A Q S S+ 0 0 126 -2,-0.2 3,-0.1 1,-0.1 49,-0.0 0.575 131.3 12.4 -64.6 -6.7 8.3 8.3 12.6 30 33 A S S S+ 0 0 50 1,-0.1 49,-2.5 48,-0.1 2,-0.2 0.604 108.1 85.0-134.8 -41.9 10.3 10.2 9.9 31 34 A E - 0 0 106 47,-0.2 -4,-2.2 -5,-0.1 -3,-1.5 -0.529 47.1-175.0 -84.7 138.2 12.2 13.3 11.2 32 35 A V E +V 26 0B 12 45,-0.5 89,-0.6 -6,-0.2 2,-0.3 -0.958 11.4 153.0-124.2 145.9 15.7 13.2 12.8 33 36 A K E -VW 25 120B 78 -8,-2.0 -8,-1.9 -2,-0.3 87,-0.2 -0.980 48.8 -83.3-158.4 166.6 17.8 15.9 14.4 34 37 A L E +V 24 0B 4 85,-2.2 2,-0.3 -2,-0.3 -10,-0.2 -0.525 56.4 171.2 -69.2 138.4 20.6 16.5 16.9 35 38 A W E -V 23 0B 106 -12,-2.2 -12,-3.7 -2,-0.2 3,-0.1 -0.979 41.6 -74.7-150.6 154.7 19.1 16.7 20.5 36 39 A N E -V 22 0B 88 -2,-0.3 2,-0.4 -14,-0.2 -14,-0.2 -0.261 62.4-102.3 -50.0 132.0 20.1 16.8 24.1 37 40 A K + 0 0 61 -16,-2.4 -1,-0.1 1,-0.2 -12,-0.0 -0.496 60.1 147.5 -68.6 119.2 21.2 13.3 25.2 38 41 A L - 0 0 121 -2,-0.4 -1,-0.2 2,-0.1 -2,-0.1 0.327 51.2-129.3-128.3 -3.2 18.5 11.5 27.2 39 42 A S + 0 0 53 1,-0.1 2,-0.2 4,-0.1 -2,-0.1 0.872 50.0 147.1 43.8 57.5 19.2 7.9 26.1 40 43 A G > - 0 0 28 1,-0.0 3,-1.9 0, 0.0 -1,-0.1 -0.607 69.7 -97.0 -88.7 172.0 15.9 6.5 24.9 41 44 A A G > S+ 0 0 32 1,-0.3 3,-1.0 -2,-0.2 20,-0.9 0.655 122.0 73.4 -64.1 -16.7 16.0 4.0 22.1 42 45 A N G 3 S+ 0 0 44 1,-0.2 -16,-2.6 19,-0.2 -1,-0.3 0.625 98.3 47.1 -68.0 -16.2 15.3 6.9 19.8 43 46 A Q G < S+ 0 0 0 -3,-1.9 2,-0.4 -18,-0.2 -29,-0.3 0.263 95.1 89.8-109.4 8.2 18.8 8.1 20.3 44 47 A K < - 0 0 22 -3,-1.0 17,-2.2 -31,-0.1 2,-0.4 -0.924 56.4-165.8-114.8 133.9 20.6 4.8 19.8 45 48 A W E -AC 12 60A 0 -33,-2.3 -33,-3.1 -2,-0.4 2,-0.4 -0.967 8.3-150.3-127.8 126.2 21.8 3.7 16.4 46 49 A R E -AC 11 59A 2 13,-3.4 13,-2.7 -2,-0.4 2,-0.4 -0.777 14.2-137.4 -95.5 134.5 23.0 0.2 15.3 47 50 A L E - C 0 58A 0 -37,-2.5 -38,-1.7 -2,-0.4 2,-0.4 -0.783 17.8-174.6 -87.3 131.0 25.5 -0.2 12.5 48 51 A I E - C 0 57A 57 9,-2.1 9,-2.5 -2,-0.4 2,-0.1 -0.940 17.2-150.7-126.8 105.2 24.7 -2.9 9.9 49 52 A Y E - C 0 56A 22 -2,-0.4 2,-0.4 7,-0.2 7,-0.2 -0.335 11.1-155.1 -80.0 156.5 27.7 -3.2 7.5 50 53 A D E >> - C 0 55A 35 5,-1.9 4,-2.1 1,-0.1 5,-1.2 -0.914 4.0-165.3-132.1 100.9 27.5 -4.4 3.9 51 54 A T T 45S+ 0 0 108 -2,-0.4 -1,-0.1 1,-0.2 5,-0.0 0.858 86.4 57.4 -59.3 -39.9 30.8 -5.9 2.9 52 55 A N T 45S+ 0 0 135 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.882 120.0 29.4 -56.8 -44.1 30.0 -5.7 -0.9 53 56 A K T 45S- 0 0 42 -3,-0.5 -1,-0.2 2,-0.2 -2,-0.2 0.626 97.4-135.2 -87.9 -19.5 29.4 -2.0 -0.7 54 57 A Q T <5S+ 0 0 32 -4,-2.1 38,-0.3 1,-0.3 2,-0.3 0.812 71.6 109.4 57.4 34.2 31.8 -1.2 2.2 55 58 A A E < -C 50 0A 0 -5,-1.2 -5,-1.9 36,-0.1 2,-0.3 -0.862 59.6-129.4-134.1 166.4 29.0 0.9 3.5 56 59 A Y E -CD 49 90A 0 34,-3.4 34,-2.1 -2,-0.3 2,-0.4 -0.811 7.3-134.3-118.6 154.6 26.6 0.8 6.5 57 60 A K E -C 48 0A 26 -9,-2.5 -9,-2.1 -2,-0.3 2,-0.6 -0.856 22.5-147.2 -94.2 141.8 23.0 1.1 7.3 58 61 A I E -C 47 0A 0 -2,-0.4 10,-2.9 30,-0.4 2,-0.5 -0.963 22.1-170.6-114.7 111.9 22.4 3.2 10.4 59 62 A K E -CE 46 67A 21 -13,-2.7 -13,-3.4 -2,-0.6 8,-0.2 -0.904 19.9-129.8-118.1 122.8 19.4 1.8 12.2 60 63 A V E > -C 45 0A 0 6,-1.4 3,-0.7 -2,-0.5 6,-0.3 -0.401 16.0-137.0 -70.4 143.6 17.4 3.4 15.2 61 64 A M T 3 S+ 0 0 4 -17,-2.2 3,-0.3 -20,-0.9 176,-0.2 0.647 91.9 61.9 -77.6 -16.4 16.9 1.0 18.1 62 65 A D T 3 S+ 0 0 62 -21,-0.8 -1,-0.2 -18,-0.3 -20,-0.1 0.466 98.8 48.9 -93.5 0.7 13.2 1.9 18.8 63 66 A N S < S- 0 0 45 -3,-0.7 2,-3.0 3,-0.2 3,-0.2 -0.097 86.3-116.8-149.8 49.9 11.4 1.0 15.5 64 67 A T S S- 0 0 84 -3,-0.3 -1,-0.0 1,-0.2 -5,-0.0 -0.212 97.3 -1.9 72.8 -61.3 11.8 -2.4 13.8 65 68 A S S S+ 0 0 41 -2,-3.0 17,-1.9 170,-0.0 2,-0.5 -0.017 83.6 133.9-163.3 41.6 13.4 -1.4 10.4 66 69 A L E - F 0 81A 15 -6,-0.3 -6,-1.4 -3,-0.2 2,-0.3 -0.901 30.9-178.7 -97.0 124.6 13.7 2.4 10.2 67 70 A I E -EF 59 80A 0 13,-2.5 13,-1.8 -2,-0.5 -8,-0.2 -0.931 38.6 -88.0-125.9 150.6 17.2 3.4 8.8 68 71 A L E - F 0 79A 0 -10,-2.9 2,-0.4 -2,-0.3 -10,-0.3 -0.338 54.5-171.6 -58.1 128.0 18.8 6.8 8.2 69 72 A T E - F 0 78A 1 9,-3.4 9,-2.6 -12,-0.1 2,-0.5 -0.989 26.9-135.8-135.8 127.1 17.9 7.7 4.6 70 73 A W E - F 0 77A 16 17,-2.4 2,-1.7 -2,-0.4 7,-0.2 -0.735 23.2-138.2 -77.0 126.1 19.0 10.5 2.2 71 74 A N > - 0 0 24 5,-2.5 3,-2.1 -2,-0.5 5,-0.3 -0.367 39.2-134.6 -85.0 58.0 15.8 11.8 0.6 72 75 A A T 3 S+ 0 0 44 -2,-1.7 3,-0.1 1,-0.3 15,-0.0 -0.256 81.4 23.0 -57.9 141.4 17.3 12.1 -2.9 73 76 A P T 3 S+ 0 0 128 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 -0.987 116.7 73.2 -87.1 5.6 17.2 14.3 -4.9 74 77 A L S < S- 0 0 110 -3,-2.1 49,-0.0 1,-0.1 0, 0.0 -0.118 82.9-122.0 -68.5 173.9 16.4 16.6 -2.0 75 78 A S S S+ 0 0 66 -3,-0.1 48,-2.1 -5,-0.1 2,-0.1 0.275 79.1 103.2 -96.7 8.8 19.1 17.7 0.5 76 79 A S - 0 0 41 -5,-0.3 -5,-2.5 46,-0.2 2,-0.3 -0.465 56.2-148.7 -94.9 162.5 17.1 16.4 3.5 77 80 A V E +F 70 0A 9 44,-0.4 -45,-0.5 -7,-0.2 2,-0.3 -0.955 21.4 160.2-127.7 149.7 17.5 13.2 5.6 78 81 A S E -F 69 0A 3 -9,-2.6 -9,-3.4 -2,-0.3 2,-0.4 -0.835 41.6-101.0-144.5-178.3 14.9 11.1 7.3 79 82 A V E +F 68 0A 2 -49,-2.5 2,-0.3 -2,-0.3 -11,-0.2 -0.966 48.8 166.9-109.3 136.8 14.4 7.7 8.8 80 83 A K E -F 67 0A 108 -13,-1.8 -13,-2.5 -2,-0.4 3,-0.1 -0.973 43.3 -69.1-145.4 157.5 12.4 5.3 6.5 81 84 A T E -F 66 0A 87 -2,-0.3 2,-0.7 -15,-0.2 -15,-0.2 -0.113 59.7-104.9 -42.4 137.2 11.6 1.7 6.1 82 85 A D + 0 0 40 -17,-1.9 -1,-0.1 1,-0.2 -16,-0.1 -0.638 55.3 152.1 -75.0 110.4 14.6 -0.4 5.1 83 86 A T - 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