==== 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 02-SEP-08 2ZS6 . COMPND 2 MOLECULE: HEMAGGLUTININ COMPONENTS HA3; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR T.NAKAMURA,T.TONOZUKA,M.KOTANI,K.OGUMA,A.NISHIKAWA . 597 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27248.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 391 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 2.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 223 37.4 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 . 0 0.0 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 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 5.9 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 . 0 0.0 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 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 PARALLEL BRIDGES PER LADDER . 7 4 3 3 11 7 1 1 0 1 0 0 0 0 0 0 0 1 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 1 0 1 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 8 A L 0 0 24 0, 0.0 2,-0.3 0, 0.0 343,-0.1 0.000 360.0 360.0 360.0 41.5 55.2 72.5 39.6 2 9 A Y - 0 0 143 153,-0.0 2,-0.3 158,-0.0 426,-0.0 -0.952 360.0-179.8-155.5 174.6 56.6 75.3 41.8 3 10 A Y - 0 0 33 -2,-0.3 2,-0.1 404,-0.1 158,-0.0 -0.961 15.8-136.5-173.4 158.1 58.3 78.7 41.9 4 11 A T - 0 0 73 -2,-0.3 2,-0.3 156,-0.0 406,-0.0 -0.250 29.6-103.9-106.8-163.1 59.8 81.6 44.0 5 12 A K + 0 0 131 -2,-0.1 2,-0.3 444,-0.0 -1,-0.0 -0.924 23.9 179.8-131.6 151.5 59.6 85.4 43.7 6 13 A D + 0 0 55 -2,-0.3 443,-0.6 1,-0.1 442,-0.4 -0.963 10.5 166.6-155.1 106.3 61.7 88.4 42.6 7 14 A K - 0 0 129 -2,-0.3 380,-0.3 440,-0.1 2,-0.2 0.641 68.8 -47.3 -73.9 -32.1 60.8 92.1 42.7 8 15 A S + 0 0 80 1,-0.1 -1,-0.0 440,-0.0 441,-0.0 -0.541 62.4 139.2-168.2-144.3 64.2 93.8 42.2 9 16 A I + 0 0 142 -2,-0.2 -1,-0.1 -3,-0.1 117,-0.0 0.870 31.0 133.6 67.7 63.1 68.0 93.6 43.4 10 17 A N + 0 0 50 2,-0.0 117,-1.1 117,-0.0 2,-0.2 -0.039 26.6 145.0-121.3 28.1 70.1 94.0 40.3 11 18 A N B -A 126 0A 124 115,-0.2 2,-0.4 2,-0.0 115,-0.2 -0.514 25.1-173.9 -75.8 132.3 72.5 96.7 41.6 12 19 A V - 0 0 14 113,-3.2 2,-2.0 -2,-0.2 -2,-0.0 -0.973 21.9-142.0-132.6 117.8 76.1 96.4 40.4 13 20 A N + 0 0 171 -2,-0.4 2,-0.3 0, 0.0 112,-0.1 -0.487 66.1 93.8 -79.7 73.6 78.9 98.6 41.8 14 21 A L S S- 0 0 24 -2,-2.0 -2,-0.1 3,-0.0 3,-0.1 -0.986 74.2 -85.1-159.1 163.6 80.9 99.2 38.6 15 22 A A - 0 0 63 -2,-0.3 107,-0.1 1,-0.2 110,-0.1 -0.041 57.5 -73.2 -69.2 166.6 81.2 101.6 35.7 16 23 A D S S+ 0 0 101 107,-0.1 2,-0.3 108,-0.1 107,-0.2 -0.197 87.6 57.7 -52.9 146.3 79.2 101.8 32.4 17 24 A G E S-B 122 0A 30 105,-2.0 105,-2.7 -3,-0.1 2,-0.3 -0.842 83.3 -42.5 133.8-163.8 79.8 99.1 29.8 18 25 A N E -BC 121 175A 39 157,-0.5 157,-2.2 -2,-0.3 2,-0.3 -0.832 46.1-173.2-110.0 144.3 79.9 95.4 29.1 19 26 A Y E -BC 120 174A 3 101,-2.3 101,-2.0 -2,-0.3 2,-0.5 -0.987 21.6-146.7-138.2 143.4 81.2 92.6 31.4 20 27 A V E -BC 119 173A 0 153,-2.3 153,-1.8 -2,-0.3 2,-0.4 -0.956 30.3-170.3-103.8 130.3 81.8 88.9 31.3 21 28 A V E -BC 118 172A 0 97,-2.9 97,-2.4 -2,-0.5 2,-0.7 -0.982 24.7-142.6-132.6 130.6 81.2 87.4 34.7 22 29 A N E -BC 117 171A 26 149,-2.7 149,-2.1 -2,-0.4 95,-0.2 -0.819 14.3-171.2 -85.3 115.6 81.9 84.0 36.2 23 30 A R - 0 0 37 93,-3.2 146,-2.4 -2,-0.7 94,-0.2 0.385 47.9 -98.9 -93.1 2.3 78.9 83.3 38.5 24 31 A G - 0 0 0 92,-0.4 92,-2.1 144,-0.2 -1,-0.3 -0.219 33.8 -76.6 109.7 166.4 80.5 80.1 40.0 25 32 A D S S+ 0 0 60 90,-0.2 141,-0.3 142,-0.2 90,-0.2 -0.467 93.4 59.6 -90.9 167.9 80.6 76.4 39.8 26 33 A G + 0 0 3 1,-0.3 139,-3.2 88,-0.2 2,-0.3 0.702 62.5 154.1 87.8 23.0 77.9 74.0 41.1 27 34 A W E -DE 114 164A 2 87,-2.9 87,-1.3 137,-0.3 2,-0.4 -0.665 24.1-163.6 -83.9 136.9 74.8 75.2 39.3 28 35 A I E - E 0 163A 4 135,-3.0 135,-1.9 -2,-0.3 2,-0.3 -0.949 15.5-129.4-119.5 144.2 71.9 72.8 38.7 29 36 A L > - 0 0 2 83,-0.4 3,-1.0 -2,-0.4 130,-0.2 -0.648 26.4 -95.2-101.1 150.0 69.2 73.5 36.1 30 37 A S T 3 S+ 0 0 1 -2,-0.3 130,-0.2 1,-0.2 -1,-0.1 -0.187 95.5 1.8 -62.4 141.9 65.4 73.4 36.5 31 38 A R T 3 S+ 0 0 18 128,-3.0 -1,-0.2 1,-0.1 3,-0.1 0.449 105.4 88.1 66.3 6.6 63.4 70.2 35.7 32 39 A Q X + 0 0 14 -3,-1.0 3,-1.9 127,-0.2 4,-0.3 0.317 48.6 118.7-113.3 14.3 66.2 67.9 34.7 33 40 A N T 3 S+ 0 0 2 1,-0.3 3,-0.3 126,-0.2 -1,-0.1 0.820 83.8 28.8 -44.4 -52.5 66.9 66.5 38.1 34 41 A Q T > S+ 0 0 9 123,-0.2 3,-1.1 1,-0.2 -1,-0.3 0.118 82.6 114.9-105.2 20.9 66.3 62.9 37.5 35 42 A N T < S+ 0 0 25 -3,-1.9 -1,-0.2 1,-0.3 -2,-0.1 0.839 79.3 48.6 -62.8 -33.9 67.1 62.7 33.8 36 43 A L T 3 S- 0 0 32 74,-0.7 -1,-0.3 -3,-0.3 -2,-0.1 0.583 113.7-121.3 -82.6 -10.3 70.1 60.4 34.3 37 44 A G < - 0 0 0 -3,-1.1 73,-1.3 73,-0.2 2,-0.3 -0.307 24.5 -96.6 95.6 177.3 68.0 58.0 36.5 38 45 A G E -F 109 0A 0 71,-0.2 271,-1.3 -2,-0.1 2,-0.4 -0.854 18.8-128.3-137.9 173.8 68.5 56.9 40.1 39 46 A N E -F 108 0A 0 69,-3.5 69,-2.3 -2,-0.3 2,-0.4 -0.954 11.6-159.8-133.9 137.1 69.9 54.1 42.2 40 47 A I E +Fg 107 311A 2 270,-1.9 272,-2.2 -2,-0.4 2,-0.3 -0.966 19.6 155.9-125.4 130.5 68.4 51.9 45.0 41 48 A S E -F 106 0A 0 65,-2.1 65,-2.8 -2,-0.4 2,-0.3 -0.860 13.6-168.4-141.8 173.4 70.3 49.9 47.6 42 49 A N E > +F 105 0A 7 -2,-0.3 3,-1.5 63,-0.2 63,-0.2 -0.978 49.1 26.0-155.5 166.6 69.7 48.5 51.1 43 50 A N T 3 S- 0 0 53 61,-1.7 59,-0.3 58,-0.5 -1,-0.1 0.780 125.1 -35.9 49.6 51.7 71.0 46.9 54.3 44 51 A G T 3 S+ 0 0 33 56,-0.9 226,-0.4 57,-0.8 -1,-0.3 0.553 96.3 141.8 83.3 7.9 74.7 48.0 54.3 45 52 A C < - 0 0 0 -3,-1.5 55,-3.3 56,-0.2 2,-0.5 -0.601 48.9-131.0 -78.6 142.5 75.3 47.9 50.6 46 53 A T E -NO 99 268B 33 222,-3.1 222,-2.7 53,-0.3 2,-0.4 -0.858 20.9-158.2 -93.5 127.0 77.5 50.6 49.0 47 54 A A E -NO 98 267B 0 51,-2.8 51,-1.9 -2,-0.5 2,-0.4 -0.870 7.4-168.9-105.7 137.5 75.9 52.2 46.0 48 55 A I E +NO 97 266B 13 218,-3.0 218,-2.4 -2,-0.4 2,-0.4 -0.993 8.3 176.2-129.4 132.1 78.1 54.0 43.4 49 56 A V E +NO 96 265B 0 47,-2.1 47,-2.9 -2,-0.4 2,-0.3 -0.990 17.0 140.8-131.3 144.6 77.0 56.2 40.6 50 57 A G E -NO 95 264B 0 214,-2.1 214,-1.0 -2,-0.4 2,-0.3 -0.927 30.4-138.1-163.1-174.4 79.2 58.1 38.2 51 58 A D E -NO 94 263B 0 43,-2.4 43,-1.8 -2,-0.3 2,-0.9 -0.935 14.7-148.5-162.4 134.4 79.9 59.3 34.6 52 59 A L E -N 93 0B 104 210,-1.0 2,-0.4 -2,-0.3 41,-0.2 -0.739 38.1-159.3 -98.6 77.4 82.9 59.7 32.2 53 60 A R E +N 92 0B 21 -2,-0.9 39,-0.9 39,-0.8 2,-0.1 -0.473 15.3 178.2 -73.4 119.8 81.3 62.7 30.6 54 61 A I >> - 0 0 47 -2,-0.4 4,-1.6 37,-0.2 3,-0.5 -0.129 45.4 -77.3-107.7-165.0 82.7 63.4 27.1 55 62 A R T 34 S+ 0 0 133 1,-0.2 34,-0.1 33,-0.2 33,-0.1 0.860 123.1 54.7 -68.0 -38.0 82.1 65.9 24.3 56 63 A E T 34 S+ 0 0 152 1,-0.2 -1,-0.2 32,-0.1 3,-0.1 0.588 117.1 35.4 -79.3 -11.0 78.9 64.4 23.0 57 64 A T T <4 S+ 0 0 17 -3,-0.5 2,-1.9 1,-0.1 -1,-0.2 0.580 95.3 87.3-110.4 -20.8 77.1 64.4 26.4 58 65 A A < + 0 0 22 -4,-1.6 -1,-0.1 30,-0.1 30,-0.0 -0.567 62.5 176.8 -79.4 79.5 78.6 67.7 27.7 59 66 A T - 0 0 54 -2,-1.9 2,-0.1 -3,-0.1 -3,-0.1 -0.778 18.5-146.7 -89.0 116.2 75.9 70.0 26.1 60 67 A P - 0 0 42 0, 0.0 2,-0.5 0, 0.0 75,-0.2 -0.442 9.2-136.3 -72.4 156.7 76.3 73.7 27.0 61 68 A Y E -H 134 0A 33 73,-2.1 73,-2.3 -2,-0.1 2,-0.4 -0.959 17.5-164.8-119.7 112.7 73.2 75.8 27.3 62 69 A Y E -H 133 0A 44 -2,-0.5 71,-0.2 71,-0.2 8,-0.1 -0.805 13.5-178.6 -97.5 134.4 73.2 79.2 25.7 63 70 A Y E -H 132 0A 26 69,-2.7 69,-2.1 -2,-0.4 359,-0.1 -0.732 23.9-177.5-128.3 80.4 70.7 81.9 26.5 64 71 A P - 0 0 45 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.063 8.3-155.3 -79.4 179.6 71.7 84.8 24.2 65 72 A T B > -Q 68 0C 19 3,-2.0 3,-0.6 66,-0.1 66,-0.1 -0.888 37.7 -75.2-151.7 171.2 70.3 88.3 23.9 66 73 A A T 3 S+ 0 0 87 -2,-0.3 3,-0.1 1,-0.3 349,-0.1 0.843 128.2 21.1 -40.5 -55.9 69.9 91.2 21.5 67 74 A S T 3 S+ 0 0 56 1,-0.2 2,-0.5 2,-0.0 -1,-0.3 0.500 120.0 63.2 -98.9 -6.5 73.5 92.5 21.7 68 75 A F B < -Q 65 0C 2 -3,-0.6 -3,-2.0 51,-0.1 -1,-0.2 -0.822 66.8-176.9-123.0 92.4 75.2 89.3 23.0 69 76 A N > - 0 0 98 -2,-0.5 4,-2.1 -5,-0.2 5,-0.2 -0.241 42.8 -95.2 -80.3 174.5 75.0 86.4 20.5 70 77 A E H > S+ 0 0 98 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.863 123.5 49.1 -60.7 -41.4 76.3 82.8 21.2 71 78 A E H > S+ 0 0 106 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.891 110.8 51.8 -66.0 -39.4 79.7 83.4 19.5 72 79 A Y H > S+ 0 0 57 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.891 112.2 45.5 -63.5 -42.0 80.2 86.6 21.5 73 80 A I H X S+ 0 0 1 -4,-2.1 4,-2.2 2,-0.2 5,-0.3 0.952 113.7 49.7 -66.2 -50.6 79.5 84.8 24.8 74 81 A K H X S+ 0 0 58 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.918 112.5 46.0 -51.7 -53.4 81.7 81.9 23.9 75 82 A N H X S+ 0 0 82 -4,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.874 114.0 46.0 -65.1 -41.7 84.7 83.9 22.9 76 83 A N H X S+ 0 0 37 -4,-1.7 4,-1.2 -5,-0.2 5,-0.2 0.854 116.7 45.2 -72.5 -35.1 84.7 86.3 25.9 77 84 A V H X S+ 0 0 0 -4,-2.2 4,-3.0 -5,-0.2 -2,-0.2 0.929 115.5 46.3 -69.2 -47.5 84.2 83.5 28.4 78 85 A Q H < S+ 0 0 28 -4,-2.9 -2,-0.2 -5,-0.3 -1,-0.2 0.688 110.3 55.0 -73.9 -18.4 86.8 81.3 26.8 79 86 A N H < S+ 0 0 132 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.866 122.8 23.7 -77.8 -38.6 89.3 84.2 26.6 80 87 A V H < S+ 0 0 53 -4,-1.2 -2,-0.2 -3,-0.1 -3,-0.1 0.840 129.0 30.4 -96.1 -41.2 89.2 85.1 30.3 81 88 A F S < S- 0 0 42 -4,-3.0 -59,-0.0 -5,-0.2 0, 0.0 -0.276 109.3 -37.6-108.2-167.9 88.0 81.9 31.9 82 89 A A - 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0 0 1 -55,-3.3 -56,-0.9 -2,-0.6 -58,-0.1 -0.419 35.0-111.9 -60.1 134.8 72.9 52.2 52.6 101 108 A P > - 0 0 34 0, 0.0 3,-1.3 0, 0.0 -57,-0.8 -0.199 42.5 -78.6 -68.8 165.5 72.2 52.0 56.4 102 109 A S T 3 S+ 0 0 87 -59,-0.3 3,-0.1 1,-0.3 0, 0.0 -0.416 111.9 0.6 -68.7 136.2 71.4 48.7 58.1 103 110 A N T 3 S+ 0 0 140 1,-0.2 2,-0.3 -2,-0.1 -1,-0.3 0.728 115.9 93.2 58.0 28.5 67.8 47.5 57.7 104 111 A K S < S- 0 0 102 -3,-1.3 -61,-1.7 43,-0.0 2,-0.4 -0.959 70.5-118.2-143.8 163.4 66.8 50.5 55.5 105 112 A S E -FI 42 146A 37 41,-0.9 41,-2.1 -2,-0.3 2,-0.4 -0.825 21.1-155.4-106.4 142.9 66.6 51.4 51.8 106 113 A L E -FI 41 145A 1 -65,-2.8 -65,-2.1 -2,-0.4 2,-0.4 -0.948 3.4-163.5-120.2 133.2 68.6 54.2 50.1 107 114 A Y E +FI 40 144A 0 37,-3.0 37,-2.4 -2,-0.4 2,-0.4 -0.970 12.8 177.5-117.1 136.8 67.7 56.1 47.0 108 115 A M E -FI 39 143A 2 -69,-2.3 -69,-3.5 -2,-0.4 2,-0.3 -0.995 4.7-173.6-139.8 133.0 70.3 58.2 45.1 109 116 A Y E -FI 38 142A 0 33,-2.2 33,-1.7 -2,-0.4 2,-0.3 -0.985 11.6-141.7-135.7 152.8 70.1 60.2 41.9 110 117 A L E + I 0 141A 0 -73,-1.3 -74,-0.7 -2,-0.3 2,-0.3 -0.819 19.0 168.8-114.0 143.9 72.6 62.0 39.7 111 118 A Q E - 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