==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 24-MAY-10 3AJ6 . COMPND 2 MOLECULE: MAIN HEMAGGLUTININ COMPONENT; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR T.NAKAMURA,T.TONOZUKA,R.SATO,K.OGUMA,A.NISHIKAWA . 567 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) . 386 68.1 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 . 216 38.1 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 . 6 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 . 55 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 10.9 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 . 4 0.7 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 . 2 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 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 82 0, 0.0 3,-0.4 0, 0.0 188,-0.0 0.000 360.0 360.0 360.0 149.2 39.6 6.7 24.3 2 5 A N > + 0 0 32 1,-0.2 3,-1.8 2,-0.1 187,-0.0 0.366 360.0 99.6 -88.1 3.9 38.8 4.5 21.3 3 6 A A T 3 S+ 0 0 2 1,-0.3 138,-0.2 3,-0.1 -1,-0.2 0.697 78.6 52.8 -64.4 -21.8 35.3 4.0 22.7 4 7 A N T 3 S+ 0 0 39 -3,-0.4 -1,-0.3 133,-0.1 132,-0.1 0.243 79.1 133.7 -98.0 11.7 33.8 6.6 20.4 5 8 A D S < S- 0 0 20 -3,-1.8 2,-2.3 1,-0.1 -3,-0.0 -0.249 72.9-101.7 -63.6 155.0 35.3 5.2 17.1 6 9 A L + 0 0 0 86,-0.0 376,-0.2 132,-0.0 -1,-0.1 -0.280 60.0 168.0 -82.9 56.5 32.9 4.9 14.2 7 10 A R > - 0 0 35 -2,-2.3 3,-1.2 1,-0.1 40,-0.3 -0.379 41.1-104.1 -71.8 141.6 32.2 1.2 14.6 8 11 A N T 3 S+ 0 0 79 1,-0.2 40,-0.2 -2,-0.1 -1,-0.1 -0.373 104.5 19.5 -55.2 142.1 29.5 -0.6 12.8 9 12 A N T 3 S+ 0 0 52 38,-2.5 2,-0.3 1,-0.2 -1,-0.2 0.643 93.8 125.4 69.0 18.6 26.5 -1.5 15.0 10 13 A E < - 0 0 28 -3,-1.2 37,-2.3 37,-0.2 2,-0.4 -0.789 55.2-131.3-105.2 155.7 27.3 1.1 17.7 11 14 A V E -A 46 0A 3 -2,-0.3 128,-2.2 35,-0.2 129,-0.4 -0.892 30.7-177.4-113.7 133.8 24.9 3.8 18.9 12 15 A F E -AB 45 138A 0 33,-2.6 33,-2.1 -2,-0.4 2,-0.5 -0.902 35.3-128.5-133.0 152.3 25.9 7.4 19.2 13 16 A F E - B 0 137A 3 124,-2.8 124,-2.6 -2,-0.3 2,-0.6 -0.885 32.0-151.2 -86.0 134.8 25.1 11.0 20.1 14 17 A I E - B 0 136A 1 -2,-0.5 10,-2.6 29,-0.3 122,-0.2 -0.958 21.1-178.5-114.0 114.4 25.9 13.1 17.1 15 18 A S E - B 0 135A 4 120,-3.0 120,-2.8 -2,-0.6 8,-0.2 -0.852 32.4-106.8-117.7 149.1 26.9 16.7 18.2 16 19 A P E > - B 0 134A 2 0, 0.0 3,-1.6 0, 0.0 118,-0.2 -0.480 33.0-123.7 -64.6 144.3 27.8 19.9 16.4 17 20 A S T 3 S+ 0 0 30 116,-2.4 3,-0.2 113,-0.5 117,-0.1 0.827 109.0 56.0 -59.2 -30.0 31.6 20.5 16.9 18 21 A N T 3 S+ 0 0 102 115,-0.3 -1,-0.3 112,-0.2 2,-0.2 0.398 112.2 38.4 -87.0 2.1 30.8 24.0 18.4 19 22 A N X - 0 0 49 -3,-1.6 3,-1.5 3,-0.1 -1,-0.2 -0.681 51.9-174.6-158.1 102.3 28.5 22.7 21.2 20 23 A T T 3 S+ 0 0 108 1,-0.3 -1,-0.1 -2,-0.2 -3,-0.1 0.555 87.1 63.6 -73.9 -6.7 29.0 19.6 23.2 21 24 A N T 3 S+ 0 0 111 15,-0.1 16,-2.7 -5,-0.0 2,-0.3 0.443 93.0 75.6 -94.7 -1.5 25.6 20.1 24.9 22 25 A K E < -W 36 0B 42 -3,-1.5 2,-0.3 14,-0.3 14,-0.2 -0.832 58.3-176.9-112.8 151.5 23.6 19.7 21.7 23 26 A V E -W 35 0B 0 12,-2.6 12,-2.2 -2,-0.3 2,-0.3 -0.969 38.9 -89.0-141.9 155.8 22.7 16.6 19.8 24 27 A L E -W 34 0B 2 -10,-2.6 2,-0.4 -2,-0.3 -10,-0.3 -0.526 52.9-168.1 -63.3 126.8 21.0 15.5 16.6 25 28 A D E -W 33 0B 6 8,-2.7 8,-2.0 -2,-0.3 2,-0.9 -0.983 27.4-141.2-133.1 122.6 17.4 14.9 17.6 26 29 A K E +W 32 0B 7 16,-2.7 6,-0.2 -2,-0.4 18,-0.1 -0.773 28.1 173.9 -75.7 106.4 14.4 13.3 15.9 27 30 A I + 0 0 72 4,-1.8 2,-0.2 -2,-0.9 -1,-0.2 0.698 60.7 1.4 -93.3 -19.4 11.7 15.7 17.0 28 31 A S S S- 0 0 43 3,-1.3 51,-0.1 51,-0.0 -1,-0.0 -0.823 93.9 -75.3-149.6-173.4 8.8 14.3 14.9 29 32 A Q S S+ 0 0 122 -2,-0.2 3,-0.1 1,-0.2 -3,-0.0 0.610 130.3 13.7 -71.7 -6.8 8.1 11.5 12.4 30 33 A S S S+ 0 0 71 1,-0.1 49,-1.7 48,-0.1 2,-0.3 0.588 108.3 85.3-132.1 -23.1 10.0 13.5 9.7 31 34 A E - 0 0 88 47,-0.2 -4,-1.8 -5,-0.0 -3,-1.3 -0.685 44.2-172.0-102.7 138.4 12.0 16.3 11.3 32 35 A V E +W 26 0B 9 45,-0.4 89,-0.4 -2,-0.3 2,-0.3 -0.924 14.6 161.1-117.6 153.1 15.5 16.4 12.8 33 36 A K E -W 25 0B 55 -8,-2.0 -8,-2.7 -2,-0.3 2,-0.3 -0.961 44.4 -95.7-159.0 156.7 17.0 19.3 14.6 34 37 A L E +W 24 0B 1 85,-3.1 2,-0.3 -2,-0.3 -10,-0.2 -0.704 52.1 170.3 -77.9 139.4 19.8 20.0 17.0 35 38 A W E -W 23 0B 119 -12,-2.2 -12,-2.6 -2,-0.3 3,-0.1 -0.983 42.0 -78.9-147.5 155.2 18.6 20.0 20.6 36 39 A N E -W 22 0B 97 -2,-0.3 -14,-0.3 -14,-0.2 2,-0.2 -0.264 62.3 -97.2 -51.1 138.2 19.9 20.1 24.1 37 40 A K + 0 0 59 -16,-2.7 -1,-0.1 1,-0.2 -12,-0.0 -0.464 53.6 158.7 -66.1 127.0 21.1 16.6 25.1 38 41 A L - 0 0 123 -2,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.329 51.5-125.2-120.7 -9.4 18.4 14.8 27.1 39 42 A S + 0 0 55 1,-0.2 2,-0.1 4,-0.1 -2,-0.1 0.732 57.0 153.3 59.5 29.1 19.8 11.3 26.4 40 43 A G > - 0 0 24 1,-0.1 3,-2.0 2,-0.0 -1,-0.2 -0.438 60.1-109.3 -78.5 160.2 16.3 10.2 25.1 41 44 A A G > S+ 0 0 36 1,-0.3 3,-1.4 2,-0.2 20,-1.0 0.763 117.3 65.2 -68.3 -24.3 16.1 7.4 22.5 42 45 A N G 3 S+ 0 0 51 1,-0.3 -16,-2.7 19,-0.2 -1,-0.3 0.456 99.9 53.8 -73.8 -1.4 15.2 9.9 19.8 43 46 A Q G < S+ 0 0 0 -3,-2.0 2,-0.4 -18,-0.2 -29,-0.3 0.181 93.8 89.5-110.4 8.4 18.7 11.4 20.3 44 47 A K < - 0 0 26 -3,-1.4 17,-2.0 -31,-0.1 2,-0.4 -0.921 56.7-168.0-115.6 136.8 20.5 8.1 19.8 45 48 A W E -AC 12 60A 0 -33,-2.1 -33,-2.6 -2,-0.4 2,-0.4 -0.982 10.6-149.0-132.6 123.0 21.6 6.8 16.4 46 49 A R E -AC 11 59A 0 13,-2.9 13,-2.7 -2,-0.4 2,-0.5 -0.749 17.2-136.2 -89.3 135.6 22.8 3.4 15.4 47 50 A L E - C 0 58A 0 -37,-2.3 -38,-2.5 -2,-0.4 2,-0.5 -0.796 17.3-171.9 -90.6 131.1 25.4 3.1 12.6 48 51 A I E - C 0 57A 64 9,-2.4 9,-2.8 -2,-0.5 2,-0.3 -0.945 15.5-148.9-124.8 105.3 24.8 0.4 10.0 49 52 A Y E - C 0 56A 25 -2,-0.5 2,-0.6 7,-0.2 7,-0.2 -0.583 7.0-156.0 -80.7 136.9 27.7 0.0 7.6 50 53 A D E >> - C 0 55A 38 5,-3.1 5,-1.6 -2,-0.3 4,-1.4 -0.944 5.4-165.9-110.9 107.5 27.2 -1.0 4.0 51 54 A T T 45S+ 0 0 104 -2,-0.6 -1,-0.1 1,-0.2 5,-0.0 0.871 84.5 57.6 -67.6 -37.3 30.6 -2.5 2.9 52 55 A N T 45S+ 0 0 136 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.918 118.8 31.7 -58.2 -43.3 29.7 -2.5 -0.9 53 56 A K T 45S- 0 0 44 2,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 0.602 98.6-134.5 -88.7 -15.0 29.1 1.3 -0.7 54 57 A Q T <5S+ 0 0 44 -4,-1.4 2,-0.3 1,-0.3 -3,-0.2 0.896 73.1 106.3 54.7 42.3 31.7 2.0 2.0 55 58 A A E < -C 50 0A 0 -5,-1.6 -5,-3.1 36,-0.1 2,-0.3 -0.929 61.8-124.6-146.9 165.0 28.9 4.2 3.5 56 59 A Y E -CD 49 90A 0 34,-3.0 34,-2.4 -2,-0.3 2,-0.3 -0.852 4.7-138.0-119.9 149.0 26.5 4.1 6.5 57 60 A K E -C 48 0A 26 -9,-2.8 -9,-2.4 -2,-0.3 2,-0.5 -0.792 21.3-147.6 -90.1 147.6 22.9 4.3 7.3 58 61 A I E -C 47 0A 0 30,-0.4 10,-2.5 -2,-0.3 2,-0.5 -0.950 19.0-168.7-121.9 102.9 22.2 6.3 10.4 59 62 A K E -CE 46 67A 18 -13,-2.7 -13,-2.9 -2,-0.5 8,-0.2 -0.841 19.4-127.2-106.9 126.3 19.1 4.9 12.2 60 63 A V E -C 45 0A 0 6,-2.4 5,-0.4 -2,-0.5 3,-0.3 -0.346 13.8-144.3 -65.7 149.1 17.2 6.6 15.1 61 64 A M S S+ 0 0 0 -17,-2.0 176,-0.7 -20,-1.0 -19,-0.2 0.056 71.4 102.4-108.3 27.3 16.8 4.4 18.2 62 65 A D S S- 0 0 37 -18,-0.2 -1,-0.2 4,-0.1 -20,-0.1 0.344 102.8 -97.9 -90.5 7.1 13.3 5.4 19.4 63 66 A N S S+ 0 0 97 -3,-0.3 -2,-0.1 -22,-0.2 172,-0.0 0.104 105.9 98.3 96.7 -12.1 11.7 2.2 17.9 64 67 A T S S- 0 0 47 2,-0.1 -3,-0.1 1,-0.1 171,-0.0 0.672 75.8-144.4 -79.9 -16.5 10.5 3.9 14.6 65 68 A S + 0 0 51 -5,-0.4 17,-0.3 1,-0.2 2,-0.1 0.593 42.3 154.1 65.3 14.6 13.5 2.6 12.6 66 69 A L - 0 0 20 15,-0.1 -6,-2.4 -7,-0.1 2,-0.3 -0.400 30.4-145.0 -77.2 153.0 13.7 5.7 10.5 67 70 A I E -EF 59 80A 3 13,-2.6 13,-2.0 -8,-0.2 -8,-0.2 -0.888 24.4 -92.7-124.2 150.4 17.0 6.7 8.9 68 71 A L E - F 0 79A 1 -10,-2.5 2,-0.4 -2,-0.3 -10,-0.3 -0.390 52.6-175.6 -63.6 128.2 18.7 10.1 8.2 69 72 A T E - F 0 78A 0 9,-2.9 9,-2.5 -2,-0.1 2,-0.5 -0.984 29.3-134.2-138.4 134.1 17.8 11.0 4.6 70 73 A W E - F 0 77A 18 17,-2.1 2,-1.9 -2,-0.4 7,-0.2 -0.814 23.5-137.6 -86.1 123.8 18.7 13.8 2.2 71 74 A N > - 0 0 24 5,-2.5 3,-2.1 -2,-0.5 5,-0.3 -0.385 39.9-134.1 -82.4 60.0 15.5 15.1 0.6 72 75 A A T 3 S+ 0 0 43 -2,-1.9 3,-0.1 1,-0.3 15,-0.0 -0.257 81.5 22.6 -54.8 140.3 17.0 15.3 -2.9 73 76 A P T 3 S+ 0 0 126 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 -0.975 117.2 71.5 -88.8 7.6 16.8 17.5 -4.9 74 77 A L S < S- 0 0 110 -3,-2.1 49,-0.0 1,-0.1 0, 0.0 -0.091 83.1-119.8 -72.7 175.5 16.0 19.9 -2.1 75 78 A S S S+ 0 0 61 -3,-0.1 48,-2.6 -5,-0.1 -3,-0.1 0.497 80.4 102.6 -92.2 -6.4 18.6 21.1 0.5 76 79 A S - 0 0 43 -5,-0.3 -5,-2.5 46,-0.2 2,-0.3 -0.315 55.4-152.7 -80.9 159.8 16.6 19.6 3.4 77 80 A V E +F 70 0A 16 44,-0.5 -45,-0.4 -7,-0.2 2,-0.3 -0.874 18.5 164.6-123.2 160.6 17.1 16.5 5.5 78 81 A S E -F 69 0A 6 -9,-2.5 -9,-2.9 -2,-0.3 2,-0.4 -0.899 41.3 -98.6-151.7 177.5 14.7 14.3 7.3 79 82 A V E +F 68 0A 2 -49,-1.7 2,-0.3 -2,-0.3 -11,-0.2 -0.953 52.3 166.9-102.5 136.2 14.2 10.9 8.9 80 83 A K E -F 67 0A 98 -13,-2.0 -13,-2.6 -2,-0.4 -50,-0.1 -0.965 42.2 -76.7-144.3 159.5 12.3 8.6 6.6 81 84 A T - 0 0 99 -2,-0.3 2,-0.8 -15,-0.2 -15,-0.1 -0.276 56.8-104.0 -51.9 139.2 11.4 5.0 6.1 82 85 A D + 0 0 61 -17,-0.3 -1,-0.1 1,-0.2 -14,-0.0 -0.643 53.3 155.4 -72.9 109.9 14.4 2.9 4.8 83 86 A T - 0 0 108 -2,-0.8 -1,-0.2 2,-0.1 -2,-0.1 0.088 64.8-108.3-116.9 18.7 13.8 2.2 1.1 84 87 A N + 0 0 99 1,-0.2 2,-0.1 4,-0.1 -2,-0.1 0.795 58.7 169.7 61.4 31.5 17.6 1.7 0.5 85 88 A G > - 0 0 15 1,-0.1 3,-2.3 3,-0.0 -1,-0.2 -0.467 45.4-126.1 -72.4 144.3 17.8 5.0 -1.5 86 89 A D G > S+ 0 0 69 1,-0.3 3,-1.4 2,-0.2 21,-0.7 0.826 112.9 63.2 -56.8 -31.8 21.3 6.3 -2.3 87 90 A N G 3 S+ 0 0 34 1,-0.3 -17,-2.1 19,-0.2 -1,-0.3 0.504 94.6 62.1 -69.9 -5.9 20.2 9.5 -0.6 88 91 A Q G < S+ 0 0 3 -3,-2.3 -30,-0.4 -19,-0.2 2,-0.4 0.218 89.4 82.9-105.5 6.9 19.9 7.5 2.7 89 92 A Y < - 0 0 11 -3,-1.4 17,-2.6 -32,-0.1 18,-0.5 -0.903 59.0-167.7-110.8 149.8 23.6 6.5 2.8 90 93 A W E -DG 56 105A 0 -34,-2.4 -34,-3.0 -2,-0.4 2,-0.3 -0.997 21.4-131.2-140.0 132.0 26.3 8.7 4.2 91 94 A Y E - G 0 104A 6 13,-3.1 13,-2.3 -2,-0.4 2,-0.6 -0.662 20.6-161.8 -73.0 134.3 30.1 8.6 4.2 92 95 A L E + G 0 103A 1 -2,-0.3 2,-0.4 11,-0.2 289,-0.4 -0.960 17.7 170.9-119.1 103.1 31.4 9.2 7.7 93 96 A L E - 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0 0 50 3,-0.1 3,-2.3 -22,-0.1 -3,-0.4 -0.795 68.1-173.6-134.4 94.5 25.9 13.4 -4.1 109 112 A P T 3 S+ 0 0 13 0, 0.0 -3,-0.1 0, 0.0 303,-0.1 0.458 79.5 76.1 -74.3 2.4 29.2 13.5 -2.2 110 113 A N T 3 S+ 0 0 55 301,-0.1 16,-0.5 15,-0.1 2,-0.4 0.622 89.4 75.4 -72.1 -15.4 29.6 17.2 -3.1 111 114 A L E < - K 0 125A 25 -3,-2.3 -6,-2.5 -6,-0.3 2,-0.3 -0.865 61.9-178.2-108.2 131.5 27.0 17.7 -0.3 112 115 A V E -JK 104 124A 0 12,-2.8 12,-2.0 -2,-0.4 -8,-0.2 -0.880 35.7 -97.3-122.2 153.4 27.7 17.5 3.4 113 116 A L E - K 0 123A 1 -10,-3.1 2,-0.4 -2,-0.3 -10,-0.3 -0.490 43.8-170.8 -68.2 139.7 25.4 17.8 6.4 114 117 A Q E - K 0 122A 23 8,-2.9 8,-1.9 -2,-0.2 2,-0.4 -0.993 16.3-145.2-134.5 140.0 25.5 21.2 8.0 115 118 A Y E - K 0 121A 7 16,-2.4 6,-0.2 -2,-0.4 2,-0.2 -0.880 20.7-144.3-102.7 141.5 24.1 22.6 11.2 116 119 A N > - 0 0 36 4,-2.9 3,-2.1 -2,-0.4 -82,-0.1 -0.561 26.9-106.4-101.9 164.1 22.8 26.2 11.2 117 120 A I T 3 S+ 0 0 163 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.842 121.5 56.4 -54.9 -35.0 22.9 28.8 13.9 118 121 A D T 3 S- 0 0 101 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.210 121.2-107.8 -85.7 13.7 19.1 28.3 14.4 119 122 A D S < S+ 0 0 35 -3,-2.1 -85,-3.1 1,-0.3 -2,-0.1 0.414 78.7 129.2 75.0 3.4 19.8 24.5 15.2 120 123 A T - 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