==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SUGAR BINDING PROTEIN 12-APR-12 4EN8 . COMPND 2 MOLECULE: HEMAGGLUTININ COMPONENTS HA-22/23/53; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR S.YAMASHITA,H.YOSHIDA,T.TONOZUKA,A.NISHIKAWA,S.KAMITORI . 590 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26887.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 389 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 2.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 220 37.3 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 . 5 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 73 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 4.1 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 1 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 . 2 0 1 1 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 . 4 3 2 5 9 5 2 2 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 1 1 0 0 0 1 0 0 2 0 0 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 15 A S > 0 0 127 0, 0.0 3,-1.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-122.3 47.3 104.9 -6.0 2 16 A I T 3 + 0 0 79 1,-0.2 117,-0.0 117,-0.0 118,-0.0 0.593 360.0 63.0 -76.0 -11.9 44.1 105.7 -4.0 3 17 A N T 3 S+ 0 0 29 1,-0.1 117,-4.0 116,-0.1 2,-1.0 0.387 76.5 101.5 -95.4 4.7 46.2 107.5 -1.4 4 18 A N < + 0 0 100 -3,-1.1 2,-0.4 115,-0.3 115,-0.2 -0.737 45.9 167.2 -97.9 96.9 47.5 110.2 -3.7 5 19 A V - 0 0 14 -2,-1.0 2,-1.6 2,-0.1 -2,-0.0 -0.872 37.2-135.4-109.2 137.6 45.5 113.4 -3.1 6 20 A N + 0 0 139 -2,-0.4 2,-0.3 111,-0.0 -2,-0.1 -0.536 63.7 120.0 -89.2 71.2 46.5 116.8 -4.5 7 21 A L - 0 0 19 -2,-1.6 111,-0.4 3,-0.0 110,-0.2 -0.969 67.8-100.5-136.5 150.6 45.8 118.7 -1.3 8 22 A A - 0 0 70 -2,-0.3 107,-0.1 1,-0.1 -1,-0.0 -0.154 59.8 -79.2 -60.1 162.8 47.7 120.9 1.2 9 23 A D S S+ 0 0 81 105,-0.1 2,-0.2 107,-0.0 107,-0.2 -0.334 87.7 68.2 -67.4 147.8 48.8 119.1 4.4 10 24 A G E S-A 115 0A 21 105,-2.4 105,-2.4 -3,-0.1 2,-0.2 -0.732 82.8 -50.8 133.9 177.4 46.2 118.7 7.2 11 25 A N E -A 114 0A 38 157,-0.4 157,-2.6 -2,-0.2 2,-0.3 -0.583 49.4-175.3 -89.3 150.8 43.0 116.8 8.0 12 26 A Y E -AB 113 167A 10 101,-2.1 101,-1.7 155,-0.3 2,-0.5 -0.972 24.1-139.4-144.0 156.4 39.9 116.7 5.8 13 27 A V E -AB 112 166A 2 153,-2.0 153,-0.8 -2,-0.3 2,-0.4 -0.975 29.7-164.8-115.4 128.3 36.3 115.4 5.7 14 28 A V E -AB 111 165A 0 97,-3.4 97,-2.7 -2,-0.5 2,-0.8 -0.965 22.0-147.5-127.3 134.1 35.3 113.9 2.4 15 29 A N E -AB 110 164A 26 149,-3.1 149,-1.5 -2,-0.4 95,-0.2 -0.838 13.6-173.5 -91.9 107.3 32.0 113.0 0.8 16 30 A R E - 0 0 13 93,-3.2 146,-2.0 -2,-0.8 94,-0.2 0.355 49.4-101.9 -85.4 6.8 32.8 110.0 -1.4 17 31 A G E - 0 0 0 92,-0.3 92,-2.1 144,-0.2 3,-0.3 -0.054 32.3 -76.2 97.2 162.1 29.3 110.1 -2.8 18 32 A D E S+A 108 0A 66 90,-0.2 141,-0.3 1,-0.2 90,-0.2 -0.399 94.4 64.8 -88.2 168.6 25.9 108.3 -2.4 19 33 A G E + 0 0 2 88,-0.6 139,-3.2 1,-0.2 2,-0.4 0.652 60.0 149.8 93.4 15.8 25.4 104.8 -3.9 20 34 A W E -AC 107 157A 1 87,-2.6 87,-2.1 137,-0.3 2,-0.4 -0.681 26.1-164.3 -88.0 134.2 27.8 102.6 -2.0 21 35 A I E - C 0 156A 2 135,-2.8 135,-1.7 -2,-0.4 2,-0.1 -0.931 20.3-121.9-114.3 140.9 26.9 98.9 -1.4 22 36 A L > - 0 0 1 83,-0.4 3,-1.0 -2,-0.4 4,-0.3 -0.443 33.7 -81.0 -87.4 157.6 28.8 96.9 1.2 23 37 A S T 3 S- 0 0 0 1,-0.2 130,-0.2 378,-0.1 -1,-0.1 -0.271 99.8 -18.3 -59.7 129.8 30.8 93.7 0.9 24 38 A R T 3 S+ 0 0 10 128,-3.6 3,-0.3 1,-0.1 -1,-0.2 0.467 101.2 109.3 51.3 12.8 29.0 90.3 0.8 25 39 A Q X + 0 0 16 -3,-1.0 3,-1.9 127,-0.2 4,-0.3 0.408 40.6 120.5 -91.8 4.2 25.8 91.8 2.3 26 40 A N T 3 S+ 0 0 2 1,-0.3 3,-0.3 -4,-0.3 -1,-0.2 0.769 80.6 24.5 -31.4 -57.7 24.2 91.4 -1.2 27 41 A Q T > S+ 0 0 6 -3,-0.3 3,-0.9 123,-0.2 -1,-0.3 0.231 81.2 116.1-105.5 16.3 21.4 89.1 -0.2 28 42 A N T < S+ 0 0 21 -3,-1.9 -1,-0.2 1,-0.2 -2,-0.1 0.772 82.5 46.2 -53.6 -30.4 20.9 89.8 3.5 29 43 A L T 3 S- 0 0 33 74,-0.7 -1,-0.2 -4,-0.3 2,-0.1 0.683 113.5-109.3 -89.6 -19.8 17.3 91.1 2.9 30 44 A G < - 0 0 0 -3,-0.9 73,-1.4 73,-0.3 2,-0.3 -0.399 24.1 -95.5 114.5 166.4 16.0 88.4 0.6 31 45 A G E -D 102 0A 0 71,-0.2 271,-1.6 -2,-0.1 2,-0.4 -0.871 20.9-139.9-125.8 159.6 15.0 87.8 -3.0 32 46 A N E -D 101 0A 0 69,-3.0 69,-2.0 -2,-0.3 2,-0.4 -0.950 11.6-161.3-122.7 137.2 11.8 87.9 -5.0 33 47 A I E +De 100 304A 2 270,-2.3 272,-2.1 -2,-0.4 2,-0.3 -0.964 18.8 155.0-123.3 131.5 10.7 85.6 -7.8 34 48 A S E -D 99 0A 0 65,-2.3 65,-3.4 -2,-0.4 2,-0.3 -0.908 13.0-171.5-144.3 171.5 8.0 86.1 -10.4 35 49 A N E > +D 98 0A 23 270,-0.4 3,-2.3 -2,-0.3 58,-0.2 -0.901 49.4 35.9-153.4-179.2 7.1 85.0 -13.9 36 50 A N T 3 S- 0 0 52 61,-0.7 59,-0.2 58,-0.3 60,-0.1 0.761 122.6 -46.2 35.5 56.0 4.9 85.4 -17.0 37 51 A G T 3 S+ 0 0 31 57,-0.8 -1,-0.3 60,-0.3 226,-0.2 0.554 96.1 144.5 74.9 5.4 4.4 89.1 -17.2 38 52 A C < - 0 0 0 -3,-2.3 55,-3.0 56,-0.2 2,-0.5 -0.386 49.8-121.5 -74.1 157.0 3.6 89.6 -13.5 39 53 A T E -LM 92 261B 36 222,-2.7 222,-2.6 53,-0.2 2,-0.4 -0.901 22.7-158.1-106.2 126.5 4.9 92.7 -11.8 40 54 A A E -LM 91 260B 0 51,-3.1 51,-2.0 -2,-0.5 2,-0.4 -0.879 9.0-173.4-107.0 133.1 7.2 92.3 -8.8 41 55 A I E +LM 90 259B 25 218,-2.9 218,-2.8 -2,-0.4 2,-0.3 -0.981 7.3 173.6-128.6 134.9 7.6 95.1 -6.2 42 56 A V E +LM 89 258B 1 47,-2.2 47,-2.5 -2,-0.4 2,-0.3 -0.996 13.5 149.6-138.9 140.0 10.0 95.2 -3.3 43 57 A G E -LM 88 257B 1 214,-2.3 214,-1.9 -2,-0.3 2,-0.3 -0.899 16.9-165.4-155.4-176.5 10.6 98.2 -1.0 44 58 A D E -L 87 0B 6 43,-2.0 43,-1.3 -2,-0.3 2,-0.3 -0.911 22.3-120.5-161.9-173.7 11.6 99.2 2.6 45 59 A L E -L 86 0B 72 -2,-0.3 2,-3.7 41,-0.2 6,-0.2 -0.828 16.8-147.3-147.1 102.7 11.8 101.9 5.3 46 60 A R + 0 0 61 39,-0.9 40,-0.1 -2,-0.3 2,-0.0 -0.083 32.9 178.0 -68.9 48.1 15.2 102.8 6.7 47 61 A I > - 0 0 62 -2,-3.7 3,-3.7 1,-0.1 4,-0.2 -0.299 40.8-115.5 -57.3 128.0 13.7 103.5 10.1 48 62 A R T 3 S+ 0 0 108 33,-1.2 -1,-0.1 1,-0.3 34,-0.1 0.804 115.2 63.9 -28.0 -54.2 16.4 104.5 12.7 49 63 A E T 3 S+ 0 0 172 32,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.833 116.6 27.5 -45.3 -38.1 15.6 101.3 14.6 50 64 A T S < S+ 0 0 28 -3,-3.7 -2,-0.1 -5,-0.2 -4,-0.1 0.825 108.7 53.7 -90.7 -95.8 16.8 99.3 11.6 51 65 A A S S- 0 0 15 -4,-0.2 -1,-0.2 -6,-0.2 77,-0.0 -0.184 70.7-178.4 -49.3 118.8 19.3 100.7 9.2 52 66 A T - 0 0 54 -3,-0.1 -1,-0.0 76,-0.1 -3,-0.0 -0.917 27.1 -98.8-125.8 150.1 22.3 101.8 11.3 53 67 A P - 0 0 25 0, 0.0 2,-0.5 0, 0.0 75,-0.2 -0.236 25.9-138.8 -65.5 150.4 25.7 103.5 10.4 54 68 A Y E -F 127 0A 31 73,-1.9 73,-2.1 2,-0.0 2,-0.3 -0.961 18.8-162.1-113.9 119.8 29.0 101.6 10.0 55 69 A Y E -F 126 0A 42 -2,-0.5 71,-0.2 71,-0.2 8,-0.1 -0.815 17.1-177.8-105.5 144.7 32.1 103.2 11.5 56 70 A Y E -F 125 0A 22 69,-2.1 69,-2.4 -2,-0.3 351,-0.2 -0.717 23.6-174.2-138.2 79.3 35.7 102.4 10.7 57 71 A P - 0 0 53 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.254 10.5-156.0 -76.2 162.3 37.8 104.7 13.0 58 72 A T - 0 0 14 3,-2.1 66,-0.1 355,-0.1 350,-0.1 -0.753 39.0 -91.5-128.4 175.2 41.5 105.2 13.2 59 73 A A S S+ 0 0 87 -2,-0.2 3,-0.2 1,-0.2 349,-0.0 0.903 126.9 38.8 -58.0 -43.1 43.9 106.4 16.0 60 74 A S S S+ 0 0 52 1,-0.2 2,-0.5 -3,-0.0 -1,-0.2 0.727 120.1 47.0 -79.9 -23.6 43.6 110.1 14.9 61 75 A F S S- 0 0 2 51,-0.1 -3,-2.1 4,-0.0 -1,-0.2 -0.864 70.8-174.5-128.1 100.8 39.9 110.0 14.1 62 76 A N > - 0 0 95 -2,-0.5 4,-2.4 -5,-0.2 3,-0.2 -0.430 44.0 -91.0 -90.2 165.5 37.4 108.3 16.5 63 77 A E H > S+ 0 0 107 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.850 125.8 45.4 -38.2 -54.6 33.7 107.7 16.0 64 78 A E H > S+ 0 0 91 1,-0.2 4,-2.5 2,-0.2 5,-0.4 0.929 111.0 52.5 -60.1 -47.5 32.7 111.0 17.6 65 79 A Y H > S+ 0 0 64 -3,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.875 112.1 47.9 -55.9 -39.7 35.3 113.0 15.6 66 80 A I H X S+ 0 0 1 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.950 112.7 46.6 -67.7 -50.8 33.9 111.4 12.4 67 81 A K H X S+ 0 0 54 -4,-2.5 4,-3.2 -5,-0.2 3,-0.4 0.966 114.3 44.6 -57.1 -58.9 30.3 112.0 13.1 68 82 A N H X S+ 0 0 80 -4,-2.5 4,-0.7 1,-0.3 -1,-0.2 0.894 114.4 48.9 -56.4 -42.9 30.5 115.7 14.2 69 83 A N H X S+ 0 0 36 -4,-1.6 4,-1.0 -5,-0.4 -1,-0.3 0.801 115.9 44.7 -68.6 -27.8 32.8 116.6 11.4 70 84 A V H X S+ 0 0 0 -4,-1.8 4,-2.6 -3,-0.4 3,-0.3 0.949 112.6 47.7 -78.6 -53.0 30.5 114.9 8.9 71 85 A Q H < S+ 0 0 28 -4,-3.2 -2,-0.2 1,-0.2 -1,-0.2 0.583 108.3 61.4 -65.3 -7.7 27.2 116.3 10.2 72 86 A N H < S+ 0 0 122 -4,-0.7 -1,-0.2 -5,-0.3 -2,-0.2 0.921 118.1 20.7 -84.6 -49.5 28.8 119.7 10.2 73 87 A V H < S+ 0 0 55 -4,-1.0 -2,-0.2 -3,-0.3 -3,-0.1 0.887 130.3 32.2 -85.7 -44.4 29.6 120.1 6.5 74 88 A F S < S- 0 0 37 -4,-2.6 3,-0.0 -5,-0.2 -59,-0.0 -0.311 108.8 -38.8-105.7-171.8 27.2 117.6 5.1 75 89 A A - 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