==== 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 3AJ5 . COMPND 2 MOLECULE: MAIN HEMAGGLUTININ COMPONENT; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR T.NAKAMURA,T.TONOZUKA,R.SATO,K.OGUMA,A.NISHIKAWA . 566 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23033.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 384 67.8 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 37.8 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 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 11.0 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 . 27 2 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 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 4 A T 0 0 86 0, 0.0 3,-0.2 0, 0.0 188,-0.0 0.000 360.0 360.0 360.0 155.4 -29.5 -27.7 24.0 2 5 A N > + 0 0 31 1,-0.1 3,-1.5 2,-0.1 187,-0.0 0.298 360.0 97.4-102.7 7.1 -30.4 -29.9 21.0 3 6 A A T 3 S+ 0 0 2 1,-0.3 138,-0.2 3,-0.0 -1,-0.1 0.739 81.0 53.5 -66.5 -24.7 -33.9 -30.6 22.4 4 7 A N T 3 S+ 0 0 39 -3,-0.2 -1,-0.3 133,-0.1 132,-0.1 0.268 79.1 132.5 -93.5 10.9 -35.4 -27.8 20.2 5 8 A D S < S- 0 0 21 -3,-1.5 2,-2.8 1,-0.1 -3,-0.0 -0.250 75.4 -99.5 -61.5 152.7 -33.9 -29.3 16.9 6 9 A L + 0 0 0 86,-0.1 375,-0.2 132,-0.0 -1,-0.1 -0.277 61.4 170.5 -78.2 58.3 -36.4 -29.5 14.0 7 10 A R > - 0 0 38 -2,-2.8 3,-1.2 -4,-0.1 40,-0.3 -0.390 39.0-105.8 -71.4 141.8 -37.0 -33.2 14.5 8 11 A N T 3 S+ 0 0 82 1,-0.2 40,-0.2 -2,-0.1 -1,-0.1 -0.372 103.4 17.4 -56.2 141.3 -39.7 -35.1 12.7 9 12 A N T 3 S+ 0 0 56 38,-2.5 2,-0.3 1,-0.2 -1,-0.2 0.699 94.7 125.8 67.7 19.3 -42.7 -36.0 14.9 10 13 A E < - 0 0 30 -3,-1.2 37,-2.4 37,-0.2 2,-0.4 -0.804 55.3-131.1-104.0 157.6 -41.9 -33.4 17.6 11 14 A V E -A 46 0A 3 -2,-0.3 128,-2.1 35,-0.2 129,-0.4 -0.909 30.7-177.8-115.1 133.3 -44.3 -30.8 18.8 12 15 A F E -AB 45 138A 0 33,-2.9 33,-2.1 -2,-0.4 2,-0.4 -0.897 35.6-128.6-131.9 152.0 -43.3 -27.1 19.1 13 16 A F E - B 0 137A 4 124,-2.8 124,-2.6 -2,-0.3 2,-0.6 -0.863 32.4-151.5 -83.3 137.0 -44.2 -23.6 20.0 14 17 A I E - B 0 136A 2 -2,-0.4 10,-2.8 29,-0.3 122,-0.2 -0.965 20.8-179.8-117.2 114.6 -43.3 -21.4 17.0 15 18 A S E - B 0 135A 0 120,-3.1 120,-2.7 -2,-0.6 8,-0.2 -0.827 34.2-104.5-115.8 151.5 -42.4 -17.8 18.0 16 19 A P E > - B 0 134A 1 0, 0.0 3,-1.7 0, 0.0 118,-0.2 -0.455 36.5-120.4 -65.4 149.2 -41.3 -14.7 16.2 17 20 A S T 3 S+ 0 0 28 116,-2.3 3,-0.2 113,-0.5 117,-0.1 0.790 111.5 57.3 -65.3 -24.0 -37.6 -14.2 16.7 18 21 A N T 3 S+ 0 0 112 115,-0.3 -1,-0.3 1,-0.2 2,-0.2 0.431 114.7 32.0 -85.0 0.7 -38.2 -10.8 18.3 19 22 A N X - 0 0 48 -3,-1.7 3,-1.6 3,-0.1 -1,-0.2 -0.624 51.0-174.8-164.1 97.7 -40.5 -12.2 21.1 20 23 A T T 3 S+ 0 0 81 1,-0.3 -1,-0.1 -3,-0.2 -3,-0.1 0.611 87.7 65.2 -71.4 -10.6 -40.2 -15.6 22.8 21 24 A N T 3 S+ 0 0 104 15,-0.1 16,-2.7 -5,-0.0 2,-0.4 0.400 92.1 72.3 -93.6 -0.5 -43.4 -14.9 24.7 22 25 A K E < -X 36 0B 45 -3,-1.6 2,-0.3 14,-0.3 14,-0.2 -0.912 64.7-176.8-111.4 146.5 -45.6 -14.8 21.6 23 26 A V E -X 35 0B 0 12,-2.6 12,-2.3 -2,-0.4 2,-0.3 -0.960 37.7 -88.4-141.1 155.1 -46.4 -17.9 19.7 24 27 A L E -X 34 0B 2 -10,-2.8 2,-0.4 -2,-0.3 -10,-0.3 -0.514 52.1-169.4 -62.6 128.1 -48.3 -19.0 16.5 25 28 A D E -X 33 0B 6 8,-2.5 8,-1.9 -2,-0.3 2,-1.0 -0.988 27.7-141.7-133.2 121.5 -51.9 -19.6 17.6 26 29 A K E +X 32 0B 7 16,-2.7 6,-0.2 -2,-0.4 18,-0.1 -0.761 29.5 173.9 -76.6 102.7 -54.8 -21.2 15.8 27 30 A I + 0 0 88 4,-1.5 2,-0.2 -2,-1.0 -1,-0.2 0.732 58.9 8.0 -88.4 -24.2 -57.5 -18.7 17.0 28 31 A S S S- 0 0 42 3,-1.4 51,-0.0 -3,-0.1 0, 0.0 -0.622 96.4 -75.0-137.1-165.4 -60.4 -20.0 14.9 29 32 A Q S S+ 0 0 124 -2,-0.2 3,-0.0 1,-0.1 -3,-0.0 0.677 129.1 9.2 -73.9 -11.9 -61.3 -22.9 12.6 30 33 A S S S+ 0 0 45 48,-0.1 49,-2.0 1,-0.1 2,-0.3 0.553 109.3 88.7-137.1 -15.9 -59.3 -21.3 9.9 31 34 A E - 0 0 90 47,-0.2 -4,-1.5 -5,-0.0 -3,-1.4 -0.701 45.0-167.3-105.7 144.0 -57.2 -18.4 11.2 32 35 A V E +X 26 0B 16 45,-0.4 89,-0.4 -2,-0.3 2,-0.3 -0.912 14.5 161.8-120.2 153.5 -53.7 -18.1 12.8 33 36 A K E -X 25 0B 66 -8,-1.9 -8,-2.5 -2,-0.3 2,-0.4 -0.968 44.3 -97.6-160.7 154.2 -52.2 -15.2 14.6 34 37 A L E +X 24 0B 2 85,-3.0 2,-0.3 -2,-0.3 -10,-0.2 -0.707 52.0 171.8 -79.0 137.2 -49.3 -14.6 17.0 35 38 A W E -X 23 0B 115 -12,-2.3 -12,-2.6 -2,-0.4 3,-0.1 -0.963 41.4 -77.9-143.7 155.7 -50.6 -14.5 20.6 36 39 A N E -X 22 0B 98 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.3 -0.271 63.9 -94.3 -51.3 140.8 -49.3 -14.4 24.1 37 40 A K + 0 0 55 -16,-2.7 -1,-0.1 1,-0.2 -12,-0.0 -0.453 58.6 154.1 -67.5 125.9 -48.0 -17.8 25.1 38 41 A L - 0 0 124 -2,-0.3 -1,-0.2 2,-0.1 -2,-0.1 0.446 49.4-129.3-125.1 -15.7 -50.8 -19.7 27.0 39 42 A S + 0 0 57 1,-0.2 2,-0.1 4,-0.1 -2,-0.1 0.653 53.0 150.6 65.3 20.0 -49.7 -23.3 26.2 40 43 A G > - 0 0 28 1,-0.1 3,-2.1 2,-0.0 -1,-0.2 -0.428 63.0-107.9 -69.5 159.4 -53.2 -24.4 25.0 41 44 A A G > S+ 0 0 33 1,-0.3 3,-1.4 2,-0.2 20,-1.0 0.706 117.8 69.7 -67.7 -19.1 -53.0 -27.1 22.4 42 45 A N G 3 S+ 0 0 50 1,-0.2 -16,-2.7 19,-0.2 -1,-0.3 0.507 98.3 52.5 -73.8 -4.2 -54.1 -24.6 19.7 43 46 A Q G < S+ 0 0 0 -3,-2.1 2,-0.4 -18,-0.2 -29,-0.3 0.222 94.5 89.8-108.0 9.0 -50.6 -23.1 20.2 44 47 A K < - 0 0 26 -3,-1.4 17,-2.1 -31,-0.1 2,-0.4 -0.914 56.7-167.1-114.3 137.4 -48.8 -26.4 19.7 45 48 A W E -AC 12 60A 0 -33,-2.1 -33,-2.9 -2,-0.4 2,-0.4 -0.981 10.1-149.2-131.0 124.8 -47.6 -27.7 16.3 46 49 A R E -AC 11 59A 0 13,-3.1 13,-2.7 -2,-0.4 2,-0.4 -0.790 16.5-137.8 -91.8 135.8 -46.4 -31.2 15.3 47 50 A L E - C 0 58A 0 -37,-2.4 -38,-2.5 -2,-0.4 2,-0.5 -0.785 16.9-172.7 -90.7 132.3 -43.8 -31.5 12.5 48 51 A I E - C 0 57A 62 9,-2.3 9,-2.7 -2,-0.4 2,-0.3 -0.953 15.4-148.9-127.0 109.2 -44.4 -34.2 9.9 49 52 A Y E - C 0 56A 26 -2,-0.5 2,-0.7 7,-0.2 7,-0.2 -0.622 6.5-155.6 -86.7 135.6 -41.5 -34.5 7.5 50 53 A D E >> - C 0 55A 39 5,-2.9 4,-1.6 -2,-0.3 5,-1.5 -0.939 5.0-164.8-108.7 109.3 -41.9 -35.7 3.9 51 54 A T T 45S+ 0 0 107 -2,-0.7 -1,-0.2 1,-0.2 5,-0.0 0.873 85.7 56.8 -67.9 -37.8 -38.6 -37.1 2.8 52 55 A N T 45S+ 0 0 139 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.888 118.8 32.5 -57.3 -41.8 -39.5 -37.1 -0.9 53 56 A K T 45S- 0 0 39 2,-0.2 -1,-0.2 -3,-0.2 -2,-0.2 0.634 97.2-136.3 -89.3 -17.9 -40.1 -33.3 -0.7 54 57 A Q T <5S+ 0 0 42 -4,-1.6 2,-0.3 1,-0.3 -3,-0.2 0.860 73.4 104.9 56.1 38.6 -37.5 -32.6 2.0 55 58 A A E < -C 50 0A 0 -5,-1.5 -5,-2.9 36,-0.1 2,-0.3 -0.924 62.7-125.7-144.6 164.7 -40.2 -30.4 3.5 56 59 A Y E -CD 49 90A 0 34,-3.0 34,-2.4 -2,-0.3 2,-0.3 -0.844 5.0-137.2-120.9 150.0 -42.7 -30.6 6.4 57 60 A K E -C 48 0A 23 -9,-2.7 -9,-2.3 -2,-0.3 2,-0.5 -0.753 22.0-147.2 -88.1 150.7 -46.3 -30.3 7.2 58 61 A I E -C 47 0A 0 30,-0.4 10,-2.5 -2,-0.3 2,-0.5 -0.940 18.9-167.5-126.4 102.6 -47.1 -28.2 10.4 59 62 A K E -CE 46 67A 17 -13,-2.7 -13,-3.1 -2,-0.5 8,-0.2 -0.834 18.9-127.0-107.0 125.7 -50.1 -29.6 12.2 60 63 A V E -C 45 0A 0 6,-2.4 5,-0.4 -2,-0.5 3,-0.3 -0.323 13.9-144.3 -63.9 147.4 -52.0 -27.9 15.0 61 64 A M S S+ 0 0 0 -17,-2.1 176,-0.8 -20,-1.0 -19,-0.2 0.099 71.3 103.0-106.2 22.6 -52.4 -30.1 18.1 62 65 A D S S- 0 0 34 -18,-0.2 -1,-0.2 -21,-0.1 -20,-0.1 0.317 102.1 -98.3 -88.3 9.1 -55.9 -29.0 19.2 63 66 A N S S+ 0 0 98 -3,-0.3 -2,-0.1 -22,-0.1 -1,-0.0 0.119 106.9 97.5 92.9 -13.9 -57.6 -32.3 17.8 64 67 A T S S- 0 0 46 2,-0.1 -3,-0.1 1,-0.1 171,-0.0 0.714 76.2-146.2 -76.7 -21.3 -58.7 -30.6 14.5 65 68 A S + 0 0 50 -5,-0.4 17,-0.3 1,-0.2 2,-0.1 0.592 41.3 155.1 66.8 14.2 -55.7 -32.0 12.6 66 69 A L - 0 0 22 15,-0.1 -6,-2.4 -7,-0.1 2,-0.3 -0.417 30.4-144.2 -75.0 150.0 -55.6 -28.8 10.4 67 70 A I E -EF 59 80A 3 13,-2.7 13,-2.0 -8,-0.2 -8,-0.2 -0.866 24.3 -92.6-121.7 149.0 -52.3 -27.8 8.9 68 71 A L E - F 0 79A 1 -10,-2.5 2,-0.4 -2,-0.3 -10,-0.3 -0.361 52.4-174.7 -62.0 125.7 -50.5 -24.5 8.1 69 72 A T E - F 0 78A 0 9,-3.1 9,-2.4 -2,-0.1 2,-0.5 -0.980 29.2-137.1-136.0 131.4 -51.5 -23.5 4.6 70 73 A W E - F 0 77A 17 17,-2.1 2,-1.9 -2,-0.4 7,-0.2 -0.811 24.7-137.1 -84.6 125.5 -50.5 -20.8 2.1 71 74 A N > - 0 0 20 5,-2.4 3,-1.8 -2,-0.5 5,-0.3 -0.380 40.2-130.6 -84.6 60.5 -53.7 -19.6 0.5 72 75 A A T 3 S+ 0 0 43 -2,-1.9 3,-0.1 1,-0.3 15,-0.0 -0.185 82.4 20.4 -51.7 140.1 -52.2 -19.4 -3.0 73 76 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 -0.990 116.6 73.3 -89.1 4.3 -52.3 -17.2 -5.0 74 77 A L S < S- 0 0 113 -3,-1.8 49,-0.0 1,-0.1 0, 0.0 -0.052 83.0-119.9 -68.2 172.4 -53.1 -14.7 -2.2 75 78 A S S S+ 0 0 61 -3,-0.1 48,-2.7 -5,-0.1 -3,-0.1 0.473 80.0 103.3 -91.5 -4.9 -50.6 -13.5 0.5 76 79 A S B -G 122 0A 43 -5,-0.3 -5,-2.4 46,-0.2 2,-0.3 -0.314 55.7-151.6 -81.0 159.3 -52.6 -14.9 3.4 77 80 A V E +F 70 0A 7 44,-0.5 -45,-0.4 -7,-0.2 2,-0.3 -0.891 20.0 162.5-121.8 157.6 -52.0 -18.1 5.4 78 81 A S E -F 69 0A 3 -9,-2.4 -9,-3.1 -2,-0.3 2,-0.5 -0.904 41.7 -99.7-150.6 177.5 -54.6 -20.2 7.2 79 82 A V E +F 68 0A 2 -49,-2.0 2,-0.3 -2,-0.3 -11,-0.2 -0.960 51.1 167.6-102.3 134.3 -55.0 -23.6 8.8 80 83 A K E -F 67 0A 99 -13,-2.0 -13,-2.7 -2,-0.5 -50,-0.1 -0.936 42.3 -74.6-139.3 164.8 -56.9 -26.0 6.5 81 84 A T - 0 0 99 -2,-0.3 2,-0.7 -15,-0.2 -15,-0.1 -0.291 58.2-103.8 -52.8 137.7 -57.8 -29.6 6.0 82 85 A D + 0 0 60 -17,-0.3 -1,-0.1 1,-0.2 -14,-0.0 -0.619 53.6 156.4 -69.6 110.8 -54.8 -31.7 4.8 83 86 A T - 0 0 105 -2,-0.7 -1,-0.2 2,-0.1 -2,-0.1 0.132 63.0-109.9-116.1 18.0 -55.3 -32.3 1.1 84 87 A N + 0 0 100 1,-0.2 2,-0.1 4,-0.1 -2,-0.1 0.806 58.2 169.7 58.8 32.3 -51.6 -32.9 0.4 85 88 A G > - 0 0 15 1,-0.1 3,-2.1 2,-0.0 -1,-0.2 -0.473 45.7-124.6 -73.1 144.5 -51.4 -29.6 -1.5 86 89 A D G > S+ 0 0 68 1,-0.3 3,-1.3 2,-0.2 21,-0.8 0.801 112.9 62.6 -57.4 -28.7 -47.9 -28.4 -2.4 87 90 A N G 3 S+ 0 0 33 1,-0.2 -17,-2.1 19,-0.2 -1,-0.3 0.450 93.9 64.1 -74.8 -3.6 -48.9 -25.1 -0.7 88 91 A Q G < S+ 0 0 5 -3,-2.1 -30,-0.4 -19,-0.2 2,-0.4 0.295 88.4 82.4-103.3 4.3 -49.2 -27.1 2.6 89 92 A Y < - 0 0 11 -3,-1.3 17,-2.7 -32,-0.1 18,-0.5 -0.881 58.6-169.4-110.8 147.4 -45.6 -28.1 2.8 90 93 A W E -DH 56 105A 0 -34,-2.4 -34,-3.0 -2,-0.4 2,-0.4 -0.999 21.8-131.5-138.2 133.6 -42.8 -25.9 4.1 91 94 A Y E - H 0 104A 6 13,-3.1 13,-2.3 -2,-0.4 2,-0.6 -0.680 20.6-155.9 -76.0 134.8 -39.0 -26.0 4.2 92 95 A L E - 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