==== 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 4EN7 . 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) . 26697.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 398 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 217 36.8 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 . 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 . 81 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 6.1 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 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 0 PARALLEL BRIDGES PER LADDER . 5 3 2 5 10 5 2 1 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 1 1 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 0 135 0, 0.0 3,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-145.0 47.0 104.0 -6.0 2 16 A I T 3 + 0 0 77 1,-0.2 117,-0.0 118,-0.0 0, 0.0 0.444 360.0 58.9 -86.2 -1.0 44.0 104.7 -3.7 3 17 A N T 3 S+ 0 0 25 116,-0.1 117,-2.7 1,-0.0 2,-1.0 0.387 75.8 104.3-109.3 4.1 46.0 106.8 -1.3 4 18 A N < + 0 0 107 -3,-0.6 2,-0.3 115,-0.2 115,-0.2 -0.745 44.6 165.3 -92.6 101.6 47.3 109.5 -3.7 5 19 A V - 0 0 18 -2,-1.0 2,-0.8 113,-0.5 -2,-0.0 -0.840 40.2-134.1-114.3 151.7 45.4 112.7 -3.1 6 20 A N + 0 0 139 -2,-0.3 2,-0.3 111,-0.0 -2,-0.1 -0.526 65.5 118.7-101.3 64.7 46.3 116.2 -4.4 7 21 A L - 0 0 17 -2,-0.8 111,-0.6 3,-0.0 112,-0.1 -0.963 67.2-105.3-132.0 147.8 45.6 117.9 -1.0 8 22 A A - 0 0 68 -2,-0.3 2,-0.1 1,-0.2 107,-0.1 -0.155 59.0 -74.6 -62.1 164.1 47.7 119.9 1.4 9 23 A D S S+ 0 0 78 105,-0.1 2,-0.3 109,-0.0 107,-0.2 -0.401 89.3 72.4 -66.2 134.9 48.7 118.2 4.6 10 24 A G E S-A 115 0A 17 105,-1.4 105,-3.3 -2,-0.1 2,-0.5 -0.945 81.5 -55.5 153.3-173.6 45.9 117.9 7.2 11 25 A N E -A 114 0A 38 157,-0.4 157,-4.0 -2,-0.3 2,-0.3 -0.888 48.9-176.6-105.8 129.0 42.7 116.0 8.2 12 26 A Y E -AB 113 167A 11 101,-2.3 101,-2.0 -2,-0.5 2,-0.5 -0.856 23.5-140.3-123.4 156.7 39.8 116.0 5.8 13 27 A V E -AB 112 166A 1 153,-1.8 153,-0.8 -2,-0.3 2,-0.4 -0.979 29.3-163.6-115.1 123.0 36.2 114.7 5.8 14 28 A V E -AB 111 165A 0 97,-3.5 97,-2.7 -2,-0.5 2,-0.9 -0.919 22.1-146.8-119.5 139.3 35.2 113.2 2.5 15 29 A N E -AB 110 164A 22 149,-2.9 149,-1.6 -2,-0.4 95,-0.2 -0.872 13.9-173.5 -97.5 104.6 31.9 112.3 0.9 16 30 A R - 0 0 14 93,-3.1 146,-2.4 -2,-0.9 94,-0.2 0.449 49.0-102.7 -80.0 0.8 32.7 109.3 -1.2 17 31 A G - 0 0 0 92,-0.5 92,-2.3 144,-0.2 3,-0.3 -0.109 30.6 -76.5 101.1 161.1 29.2 109.3 -2.6 18 32 A D S S+ 0 0 65 90,-0.2 141,-0.3 1,-0.2 90,-0.2 -0.374 94.8 65.1 -86.2 169.7 25.8 107.6 -2.3 19 33 A G + 0 0 3 88,-0.3 139,-3.3 1,-0.2 2,-0.4 0.664 61.1 149.9 91.1 17.2 25.2 104.2 -3.9 20 34 A W E -CD 107 157A 0 87,-2.9 87,-1.5 137,-0.3 2,-0.4 -0.697 25.5-165.8 -89.0 131.9 27.6 102.0 -1.9 21 35 A I E - D 0 156A 3 135,-2.8 135,-1.7 -2,-0.4 2,-0.2 -0.910 21.0-121.2-112.7 144.0 26.8 98.3 -1.4 22 36 A L > - 0 0 1 83,-0.4 3,-1.2 -2,-0.4 4,-0.3 -0.515 32.3 -83.9 -90.4 154.3 28.7 96.2 1.2 23 37 A S T 3 S- 0 0 0 1,-0.2 130,-0.2 -2,-0.2 -1,-0.1 -0.238 100.5 -15.9 -55.9 131.2 30.8 93.1 0.9 24 38 A R T 3 S+ 0 0 12 128,-3.9 3,-0.3 1,-0.1 -1,-0.2 0.454 100.9 108.0 50.8 14.3 28.9 89.7 0.9 25 39 A Q X + 0 0 15 -3,-1.2 3,-2.0 1,-0.2 4,-0.3 0.399 41.2 120.8 -94.9 4.6 25.7 91.2 2.3 26 40 A N T 3 S+ 0 0 2 -4,-0.3 3,-0.3 1,-0.3 -1,-0.2 0.780 80.1 24.7 -30.9 -60.6 24.1 90.7 -1.1 27 41 A Q T > S+ 0 0 7 -3,-0.3 3,-0.9 123,-0.2 -1,-0.3 0.129 82.0 115.3-105.0 22.9 21.2 88.4 -0.2 28 42 A N T < S+ 0 0 22 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.1 0.811 81.6 47.2 -60.4 -31.6 20.7 89.1 3.5 29 43 A L T 3 S- 0 0 28 74,-0.7 -1,-0.2 -4,-0.3 -2,-0.1 0.599 114.8-116.3 -87.3 -11.0 17.2 90.5 2.9 30 44 A G < - 0 0 0 -3,-0.9 73,-1.3 73,-0.2 2,-0.3 -0.278 24.7 -92.9 100.6 169.0 16.1 87.6 0.7 31 45 A G E -E 102 0A 0 71,-0.2 271,-1.6 -2,-0.1 2,-0.4 -0.850 21.5-134.8-126.3 164.1 15.0 87.2 -3.0 32 46 A N E -E 101 0A 0 69,-3.8 69,-2.3 -2,-0.3 2,-0.4 -0.942 13.0-162.4-123.3 137.3 11.8 87.3 -5.0 33 47 A I E +Ef 100 304A 3 270,-2.0 272,-1.8 -2,-0.4 2,-0.3 -0.951 19.1 151.3-122.4 137.3 10.7 84.9 -7.8 34 48 A S E -E 99 0A 0 65,-2.1 65,-3.2 -2,-0.4 2,-0.3 -0.938 14.3-170.2-152.1 172.3 8.0 85.4 -10.4 35 49 A N E > +E 98 0A 19 270,-0.4 3,-1.8 -2,-0.3 58,-0.2 -0.927 48.7 38.3-156.1-179.5 7.0 84.3 -13.9 36 50 A N T 3 S- 0 0 54 61,-1.0 59,-0.3 58,-0.4 -1,-0.1 0.776 122.9 -44.8 37.7 54.5 4.9 84.6 -17.0 37 51 A G T 3 S+ 0 0 32 57,-1.0 226,-0.3 56,-0.3 -1,-0.3 0.643 95.7 144.9 74.2 14.1 4.4 88.4 -17.2 38 52 A C < - 0 0 0 -3,-1.8 55,-3.0 56,-0.2 2,-0.5 -0.583 49.0-124.6 -82.6 147.7 3.6 88.9 -13.5 39 53 A T E -MN 92 261B 36 222,-3.4 222,-2.7 53,-0.2 2,-0.4 -0.834 23.1-156.8 -97.3 131.0 4.9 92.1 -11.9 40 54 A A E -MN 91 260B 0 51,-2.9 51,-1.7 -2,-0.5 2,-0.4 -0.881 8.2-169.9-108.6 136.7 7.1 91.6 -8.9 41 55 A I E +MN 90 259B 23 218,-2.9 218,-2.9 -2,-0.4 2,-0.4 -0.987 9.1 173.7-131.5 131.6 7.5 94.3 -6.2 42 56 A V E +MN 89 258B 1 47,-2.0 47,-2.3 -2,-0.4 2,-0.3 -0.990 14.1 150.9-133.5 141.3 10.0 94.5 -3.3 43 57 A G E -MN 88 257B 1 214,-2.0 214,-1.9 -2,-0.4 2,-0.3 -0.878 16.4-165.5-153.4-174.8 10.5 97.5 -0.9 44 58 A D E -M 87 0B 6 43,-1.7 43,-1.0 -2,-0.3 2,-0.3 -0.920 22.7-120.7-163.5-174.7 11.5 98.5 2.6 45 59 A L E -M 86 0B 76 -2,-0.3 2,-3.2 41,-0.2 6,-0.2 -0.820 16.1-148.7-146.5 102.1 11.6 101.2 5.3 46 60 A R + 0 0 60 39,-1.2 40,-0.1 -2,-0.3 -2,-0.0 -0.008 32.8 178.2 -67.5 41.2 15.1 102.2 6.6 47 61 A I > - 0 0 57 -2,-3.2 3,-2.7 1,-0.2 4,-0.5 -0.187 42.7-114.3 -49.2 128.5 13.5 102.8 10.0 48 62 A R T 3 S+ 0 0 101 33,-1.2 -1,-0.2 1,-0.3 34,-0.1 0.791 115.7 67.3 -31.8 -42.1 16.3 103.9 12.5 49 63 A E T 3 S+ 0 0 168 32,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.890 116.9 20.0 -51.1 -45.8 15.5 100.7 14.4 50 64 A T S < S+ 0 0 30 -3,-2.7 2,-0.2 -5,-0.2 -2,-0.2 0.896 108.7 69.4 -87.4 -85.8 16.9 98.6 11.4 51 65 A A + 0 0 14 -4,-0.5 -1,-0.1 -6,-0.2 -5,-0.0 -0.115 67.5 174.0 -41.2 98.5 19.2 100.6 9.2 52 66 A T - 0 0 57 -2,-0.2 -3,-0.0 -3,-0.1 -1,-0.0 -0.901 30.7-107.0-116.1 143.1 22.2 101.2 11.5 53 67 A P - 0 0 22 0, 0.0 2,-0.6 0, 0.0 75,-0.2 -0.219 21.8-134.5 -65.7 153.8 25.6 102.9 10.5 54 68 A Y E -G 127 0A 31 73,-2.2 73,-2.0 2,-0.0 2,-0.4 -0.944 21.4-163.2-114.5 112.2 28.8 100.9 10.0 55 69 A Y E +G 126 0A 44 -2,-0.6 71,-0.2 71,-0.2 8,-0.1 -0.784 17.5 178.9-100.1 138.9 31.9 102.5 11.7 56 70 A Y E -G 125 0A 24 69,-2.1 69,-2.3 -2,-0.4 351,-0.1 -0.732 23.3-175.3-134.8 79.3 35.5 101.7 10.9 57 71 A P - 0 0 56 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.280 11.4-158.9 -77.4 162.1 37.5 104.0 13.2 58 72 A T - 0 0 18 3,-2.1 350,-0.1 355,-0.1 66,-0.1 -0.597 39.7 -89.3-125.2-173.5 41.3 104.5 13.3 59 73 A A S S+ 0 0 84 -2,-0.2 3,-0.2 1,-0.2 349,-0.0 0.956 126.2 39.9 -68.3 -50.1 43.5 105.8 16.1 60 74 A S S S+ 0 0 56 1,-0.2 2,-0.5 -3,-0.0 -1,-0.2 0.754 121.0 47.6 -69.9 -25.1 43.3 109.5 15.1 61 75 A F - 0 0 1 51,-0.1 -3,-2.1 4,-0.0 -1,-0.2 -0.870 69.6-177.5-126.7 101.3 39.6 109.2 14.2 62 76 A N > - 0 0 90 -2,-0.5 4,-2.4 -5,-0.2 5,-0.2 -0.341 46.9 -89.4 -88.0 173.4 37.2 107.6 16.6 63 77 A E H > S+ 0 0 97 1,-0.2 4,-2.7 2,-0.2 5,-0.1 0.915 126.5 46.6 -46.9 -55.8 33.5 107.0 16.1 64 78 A E H > S+ 0 0 86 1,-0.2 4,-2.2 2,-0.2 5,-0.4 0.917 110.3 52.7 -55.5 -48.2 32.5 110.4 17.6 65 79 A Y H > S+ 0 0 60 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.900 112.3 47.3 -55.5 -41.3 35.1 112.3 15.6 66 80 A I H X S+ 0 0 1 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.944 114.7 44.6 -66.2 -49.9 33.8 110.7 12.5 67 81 A K H >X S+ 0 0 46 -4,-2.7 4,-3.1 2,-0.2 3,-1.1 0.985 114.6 44.7 -58.7 -66.1 30.1 111.4 13.1 68 82 A N H 3X S+ 0 0 83 -4,-2.2 4,-0.6 1,-0.3 -1,-0.2 0.861 114.8 50.4 -49.6 -41.5 30.3 115.0 14.3 69 83 A N H 3X S+ 0 0 34 -4,-1.5 4,-0.7 -5,-0.4 -1,-0.3 0.793 115.2 42.8 -70.7 -26.6 32.7 115.8 11.5 70 84 A V H XX S+ 0 0 0 -4,-1.5 4,-3.1 -3,-1.1 3,-0.9 0.933 113.2 48.7 -82.5 -49.3 30.4 114.2 8.9 71 85 A Q H 3< S+ 0 0 30 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.572 106.7 62.3 -67.3 -6.4 27.1 115.6 10.2 72 86 A N H 3< S+ 0 0 119 -4,-0.6 -1,-0.2 -5,-0.4 -2,-0.2 0.818 119.7 19.0 -87.7 -34.3 28.7 119.0 10.3 73 87 A V H << S+ 0 0 52 -3,-0.9 -2,-0.2 -4,-0.7 -3,-0.1 0.805 129.0 34.6-102.3 -41.4 29.4 119.3 6.6 74 88 A F S < S- 0 0 36 -4,-3.1 3,-0.0 1,-0.2 -59,-0.0 -0.386 107.5 -39.7-108.8-175.8 27.0 116.7 5.1 75 89 A A - 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