==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 13-DEC-06 2E4M . COMPND 2 MOLECULE: MAIN HEMAGGLUTININ COMPONENT; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR K.HASEGAWA,T.WATANABE,T.SUZUKI,A.YAMANO,K.NIWA,T.OHYAMA . 713 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29213.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 484 67.9 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 . 277 38.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.1 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 . 81 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 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 . 33 4 4 9 13 8 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 . 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 0 0 0 0 0 0 1 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 2 A S 0 0 95 0, 0.0 2,-1.5 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 141.4 -56.7 27.6 43.8 2 3 A Q + 0 0 193 2,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.553 360.0 64.8 48.9 -85.1 -58.8 28.9 46.7 3 4 A T - 0 0 24 -2,-1.5 3,-0.4 1,-0.1 188,-0.0 -0.308 68.2-155.9 -60.1 139.5 -57.0 26.5 49.3 4 5 A N S > S+ 0 0 39 1,-0.2 3,-1.8 2,-0.1 -1,-0.1 0.374 71.0 100.6 -87.4 5.4 -53.4 27.2 49.8 5 6 A A T 3 S+ 0 0 1 1,-0.3 138,-0.2 3,-0.1 -1,-0.2 0.708 79.2 53.5 -69.6 -17.4 -52.8 23.5 51.0 6 7 A N T 3 S+ 0 0 41 -3,-0.4 -1,-0.3 133,-0.1 132,-0.1 0.327 79.0 130.2 -95.9 6.8 -51.4 22.5 47.6 7 8 A D S < S- 0 0 28 -3,-1.8 2,-2.3 1,-0.1 -3,-0.0 -0.241 75.4-101.8 -61.5 153.4 -48.8 25.3 47.4 8 9 A L + 0 0 0 86,-0.1 377,-0.2 132,-0.0 -1,-0.1 -0.257 59.4 170.0 -79.3 53.6 -45.2 24.1 46.6 9 10 A R > - 0 0 37 -2,-2.3 3,-1.5 1,-0.1 40,-0.3 -0.319 40.5 -99.1 -69.6 145.3 -43.9 24.3 50.2 10 11 A N T 3 S+ 0 0 79 1,-0.2 40,-0.2 40,-0.1 -1,-0.1 -0.350 106.3 14.1 -57.5 139.9 -40.6 22.9 51.2 11 12 A N T 3 S+ 0 0 52 38,-2.8 2,-0.2 1,-0.2 -1,-0.2 0.587 95.5 128.9 68.7 11.9 -40.7 19.4 52.8 12 13 A E < - 0 0 18 -3,-1.5 37,-2.5 37,-0.3 2,-0.4 -0.684 53.3-129.3 -93.2 158.0 -44.4 18.7 51.6 13 14 A V E -A 48 0A 1 -2,-0.2 128,-2.1 35,-0.2 129,-0.4 -0.900 30.2-179.9-114.0 136.3 -45.4 15.6 49.8 14 15 A F E -AB 47 140A 0 33,-2.6 33,-2.0 -2,-0.4 2,-0.4 -0.901 36.4-126.5-134.5 152.6 -47.4 15.5 46.5 15 16 A F E - B 0 139A 3 124,-2.4 124,-2.3 -2,-0.3 2,-0.6 -0.841 32.8-151.5 -81.9 136.2 -49.1 13.6 43.7 16 17 A I E - B 0 138A 0 -2,-0.4 10,-3.1 29,-0.3 122,-0.2 -0.974 21.8-180.0-115.7 114.5 -47.7 15.1 40.5 17 18 A S E - B 0 137A 6 120,-3.2 120,-3.2 -2,-0.6 8,-0.2 -0.887 33.8-103.6-120.4 149.8 -50.2 14.7 37.7 18 19 A P E > - B 0 136A 2 0, 0.0 3,-1.6 0, 0.0 118,-0.2 -0.436 32.6-126.4 -65.1 141.3 -50.3 15.6 34.0 19 20 A S T 3 S+ 0 0 21 116,-2.5 3,-0.2 113,-0.5 117,-0.1 0.786 108.2 55.2 -59.4 -23.4 -52.4 18.8 33.5 20 21 A N T 3 S+ 0 0 97 115,-0.3 -1,-0.2 112,-0.2 2,-0.2 0.473 113.1 38.4 -91.9 -0.3 -54.5 16.9 30.9 21 22 A N X - 0 0 48 -3,-1.6 3,-1.4 3,-0.1 -1,-0.2 -0.719 49.2-175.4-158.4 99.2 -55.5 14.0 33.2 22 23 A T T 3 S+ 0 0 99 1,-0.2 -1,-0.1 -2,-0.2 -3,-0.1 0.564 86.5 67.4 -68.2 -8.5 -56.3 14.1 36.9 23 24 A N T 3 S+ 0 0 123 15,-0.1 16,-2.1 -5,-0.0 2,-0.3 0.461 93.7 66.9 -94.9 -2.5 -56.6 10.3 36.9 24 25 A K E < -X 38 0B 56 -3,-1.4 2,-0.3 14,-0.2 14,-0.2 -0.867 60.5-176.0-114.0 156.4 -52.9 9.7 36.2 25 26 A V E -X 37 0B 1 12,-2.1 12,-1.9 -2,-0.3 2,-0.3 -0.966 40.6 -87.5-143.6 156.3 -49.9 10.5 38.4 26 27 A L E -X 36 0B 0 -10,-3.1 2,-0.4 -2,-0.3 -10,-0.3 -0.526 54.4-169.9 -62.8 124.7 -46.1 10.3 38.3 27 28 A D E -X 35 0B 6 8,-2.5 8,-2.4 -2,-0.3 2,-0.8 -0.982 26.6-138.6-132.0 125.9 -45.4 6.7 39.4 28 29 A K E +X 34 0B 22 16,-2.8 6,-0.3 -2,-0.4 16,-0.1 -0.790 26.4 177.4 -81.1 107.9 -42.0 5.0 40.3 29 30 A I - 0 0 70 4,-1.9 2,-0.3 -2,-0.8 5,-0.2 0.550 60.0 -0.6 -93.8 -11.2 -42.5 1.6 38.6 30 31 A S S S- 0 0 43 3,-1.2 51,-0.0 0, 0.0 0, 0.0 -0.883 92.6 -74.0-157.3-174.0 -39.0 0.1 39.4 31 32 A Q S S+ 0 0 167 -2,-0.3 3,-0.0 1,-0.2 49,-0.0 0.597 130.8 16.3 -67.7 -11.6 -35.7 0.8 41.1 32 33 A S S S+ 0 0 62 1,-0.1 49,-1.5 48,-0.1 2,-0.4 0.529 109.9 80.7-133.3 -15.1 -34.8 3.1 38.1 33 34 A E - 0 0 85 47,-0.2 -4,-1.9 2,-0.0 -3,-1.2 -0.814 45.2-167.7-117.5 142.8 -37.9 4.0 36.1 34 35 A V E +X 28 0B 8 45,-0.4 89,-0.5 -2,-0.4 2,-0.3 -0.904 15.3 163.1-118.3 153.4 -40.9 6.4 36.3 35 36 A K E -X 27 0B 45 -8,-2.4 -8,-2.5 -2,-0.3 2,-0.3 -0.977 44.1 -93.6-155.3 155.6 -44.0 6.4 34.3 36 37 A L E +X 26 0B 2 85,-2.8 2,-0.3 -2,-0.3 -10,-0.2 -0.619 52.7 173.8 -68.1 141.0 -47.5 7.9 34.3 37 38 A W E -X 25 0B 109 -12,-1.9 -12,-2.1 -2,-0.3 3,-0.1 -0.967 40.6 -82.1-145.9 156.4 -50.0 5.5 36.0 38 39 A N E -X 24 0B 84 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.334 62.9 -96.7 -56.4 143.2 -53.6 5.4 37.1 39 40 A K + 0 0 61 -16,-2.1 -1,-0.1 1,-0.2 -12,-0.0 -0.532 56.2 155.9 -73.0 127.8 -53.8 7.0 40.6 40 41 A L - 0 0 110 -2,-0.3 -1,-0.2 2,-0.1 -2,-0.1 0.357 52.9-124.3-126.1 -4.1 -53.7 4.5 43.4 41 42 A S + 0 0 56 1,-0.2 2,-0.1 4,-0.1 -2,-0.1 0.743 57.5 156.0 54.4 28.9 -52.4 6.8 46.2 42 43 A G > - 0 0 24 1,-0.1 3,-1.6 2,-0.0 -1,-0.2 -0.390 57.8-110.0 -76.1 162.7 -49.5 4.3 46.7 43 44 A A G > S+ 0 0 32 1,-0.3 3,-1.3 2,-0.2 20,-1.1 0.754 117.5 63.0 -66.0 -26.2 -46.2 5.5 48.3 44 45 A N G 3 S+ 0 0 47 1,-0.3 -16,-2.8 19,-0.2 -1,-0.3 0.409 101.0 54.7 -79.6 -0.1 -44.3 5.1 45.0 45 46 A Q G < S+ 0 0 0 -3,-1.6 2,-0.4 -18,-0.2 -29,-0.3 0.143 92.2 90.9-110.2 12.7 -46.7 7.8 43.6 46 47 A K < - 0 0 23 -3,-1.3 17,-1.8 -31,-0.1 2,-0.4 -0.929 56.2-168.2-119.4 136.8 -45.8 10.3 46.4 47 48 A W E -AC 14 62A 0 -33,-2.0 -33,-2.6 -2,-0.4 2,-0.4 -0.990 11.3-147.3-134.2 119.2 -43.0 12.8 46.0 48 49 A R E -AC 13 61A 4 13,-2.9 13,-2.8 -2,-0.4 2,-0.5 -0.765 15.6-141.5 -86.4 134.0 -41.4 15.0 48.7 49 50 A L E - C 0 60A 0 -37,-2.5 -38,-2.8 -2,-0.4 2,-0.5 -0.818 17.1-175.1 -93.7 127.9 -40.2 18.4 47.6 50 51 A I E - C 0 59A 58 9,-2.3 9,-2.8 -2,-0.5 2,-0.3 -0.966 15.5-145.7-126.2 116.7 -36.9 19.7 49.1 51 52 A Y E - C 0 58A 24 -2,-0.5 2,-0.6 7,-0.2 7,-0.2 -0.560 5.2-152.0 -85.7 138.3 -35.9 23.2 48.2 52 53 A D E >> - C 0 57A 29 5,-3.0 4,-2.4 -2,-0.3 5,-1.2 -0.955 6.9-158.6-109.2 111.8 -32.3 24.4 47.8 53 54 A T T 45S+ 0 0 106 -2,-0.6 -1,-0.1 1,-0.2 5,-0.0 0.811 90.2 52.1 -64.6 -30.9 -32.2 28.1 48.7 54 55 A N T 45S+ 0 0 157 1,-0.2 -1,-0.2 -3,-0.1 -3,-0.0 0.937 119.8 34.0 -71.4 -43.6 -29.0 28.7 46.7 55 56 A K T 45S- 0 0 35 2,-0.2 -2,-0.2 1,-0.0 -1,-0.2 0.737 93.7-139.1 -78.6 -25.3 -30.3 27.1 43.5 56 57 A Q T <5S+ 0 0 50 -4,-2.4 2,-0.3 1,-0.3 38,-0.3 0.874 72.6 104.9 55.5 40.8 -34.0 28.2 44.0 57 58 A A E < -C 52 0A 0 -5,-1.2 -5,-3.0 36,-0.1 2,-0.3 -0.912 63.4-126.4-145.0 169.4 -34.7 24.7 42.7 58 59 A Y E -CD 51 92A 0 34,-3.1 34,-2.4 -2,-0.3 2,-0.3 -0.874 6.2-134.1-124.8 149.0 -35.9 21.4 44.3 59 60 A T E -C 50 0A 8 -9,-2.8 -9,-2.3 -2,-0.3 2,-0.6 -0.762 24.9-147.0 -89.6 148.9 -35.0 17.8 44.7 60 61 A I E -C 49 0A 0 30,-0.4 10,-2.5 -2,-0.3 2,-0.5 -0.939 17.5-168.2-125.4 109.1 -38.0 15.6 44.1 61 62 A K E -CE 48 69A 18 -13,-2.8 -13,-2.9 -2,-0.6 8,-0.2 -0.841 19.7-127.2-113.5 127.2 -37.9 12.4 46.2 62 63 A V E -C 47 0A 0 6,-2.7 5,-0.5 -2,-0.5 -15,-0.2 -0.366 16.1-144.7 -69.1 151.3 -40.1 9.3 46.0 63 64 A M + 0 0 0 -17,-1.8 176,-2.1 -20,-1.1 -19,-0.2 0.032 69.7 103.1-112.9 24.4 -41.7 8.3 49.3 64 65 A D B S-Y 238 0C 46 174,-0.2 174,-0.2 -18,-0.2 -1,-0.2 0.009 103.8 -94.4 -97.8 27.0 -41.7 4.5 49.1 65 66 A N S S+ 0 0 105 172,-2.0 173,-0.1 -3,-0.2 -2,-0.1 0.706 106.6 100.3 67.6 26.2 -38.7 4.1 51.5 66 67 A T S S- 0 0 51 171,-0.3 -3,-0.1 -4,-0.2 172,-0.1 0.577 74.4-143.7-111.7 -17.1 -36.2 4.0 48.7 67 68 A S + 0 0 43 -5,-0.5 17,-0.4 170,-0.4 2,-0.2 0.637 44.5 152.7 62.0 18.4 -35.0 7.6 48.9 68 69 A L - 0 0 21 15,-0.1 -6,-2.7 13,-0.1 2,-0.3 -0.500 30.5-148.9 -79.5 148.1 -34.6 7.8 45.1 69 70 A I E -EF 61 82A 1 13,-2.6 13,-1.9 -8,-0.2 -8,-0.2 -0.917 24.3 -94.7-124.4 148.9 -34.9 11.1 43.4 70 71 A L E - F 0 81A 0 -10,-2.5 2,-0.4 -2,-0.3 -10,-0.3 -0.369 51.6-175.4 -61.3 126.9 -36.2 12.3 40.0 71 72 A T E - F 0 80A 0 9,-3.0 9,-2.9 -2,-0.1 2,-0.6 -0.983 29.4-134.8-136.9 134.2 -33.2 12.6 37.7 72 73 A W E - F 0 79A 0 17,-2.2 2,-1.9 -2,-0.4 7,-0.2 -0.832 23.9-138.8 -86.7 124.4 -32.5 13.7 34.1 73 74 A D > - 0 0 38 5,-2.6 3,-2.0 -2,-0.6 5,-0.4 -0.382 36.3-135.7 -87.4 59.9 -30.2 11.2 32.5 74 75 A A T 3 S+ 0 0 15 -2,-1.9 619,-0.1 1,-0.3 3,-0.1 -0.350 81.4 26.3 -54.3 133.8 -28.0 13.7 30.7 75 76 A P T 3 S+ 0 0 16 0, 0.0 -1,-0.3 0, 0.0 526,-0.2 -0.944 116.8 67.1 -93.5 9.3 -26.9 13.6 27.9 76 77 A L S < S- 0 0 70 -3,-2.0 524,-0.1 524,-0.1 523,-0.0 -0.281 83.9-123.0 -74.3 171.9 -29.9 11.5 26.9 77 78 A S S S+ 0 0 25 -3,-0.1 48,-2.3 -5,-0.1 -3,-0.1 0.353 78.9 105.8 -95.3 2.7 -33.5 12.9 27.0 78 79 A S B -G 124 0A 39 -5,-0.4 -5,-2.6 46,-0.2 2,-0.3 -0.409 57.1-147.7 -84.3 162.5 -34.7 10.2 29.4 79 80 A V E +F 72 0A 15 44,-0.7 -45,-0.4 -7,-0.2 2,-0.2 -0.888 19.9 167.7-122.9 154.6 -35.4 10.6 33.1 80 81 A S E -F 71 0A 12 -9,-2.9 -9,-3.0 -2,-0.3 2,-0.4 -0.830 35.8-106.8-142.8-179.4 -35.0 8.1 35.9 81 82 A V E +F 70 0A 2 -49,-1.5 2,-0.3 -2,-0.2 -11,-0.2 -0.966 48.8 154.9-108.1 143.4 -35.1 7.8 39.6 82 83 A K E -F 69 0A 90 -13,-1.9 -13,-2.6 -2,-0.4 3,-0.1 -0.980 46.1 -63.1-156.4 170.5 -31.7 7.3 41.3 83 84 A T - 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