==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LECTIN 23-JUL-97 1JLY . COMPND 2 MOLECULE: AGGLUTININ; . SOURCE 2 ORGANISM_SCIENTIFIC: AMARANTHUS CAUDATUS; . AUTHOR T.R.TRANSUE,A.K.SMITH,H.MO,I.J.GOLDSTEIN,M.A.SAPER . 598 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23345.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 428 71.6 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 . 236 39.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 2.0 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 . 3 0.5 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 . 76 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.0 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 3 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 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 . 21 13 0 9 11 2 2 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 . 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 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 1 A A 0 0 59 0, 0.0 56,-0.1 0, 0.0 47,-0.0 0.000 360.0 360.0 360.0 39.3 73.5 72.8 -11.2 2 2 A G + 0 0 44 1,-0.4 105,-0.0 0, 0.0 0, 0.0 0.329 360.0 116.0 95.3 -6.6 75.4 75.2 -9.1 3 3 A L S S- 0 0 22 1,-0.1 -1,-0.4 2,-0.0 105,-0.1 -0.645 73.1-101.9 -95.9 151.5 72.4 77.3 -8.4 4 4 A P - 0 0 15 0, 0.0 43,-0.3 0, 0.0 3,-0.2 -0.368 28.1-119.5 -67.0 152.0 70.8 77.9 -4.9 5 5 A V S S+ 0 0 96 1,-0.3 42,-3.3 41,-0.1 2,-0.5 0.931 107.2 23.2 -58.8 -43.6 67.6 75.9 -4.2 6 6 A I E S+A 46 0A 13 40,-0.3 148,-1.8 38,-0.0 149,-0.5 -0.992 89.5 168.7-125.1 128.0 65.8 79.2 -3.8 7 7 A M E -AB 45 153A 1 38,-3.4 38,-2.4 -2,-0.5 2,-0.3 -0.882 32.1-143.1-140.5 170.2 67.2 82.2 -5.5 8 8 A C E - B 0 152A 0 144,-1.9 144,-2.1 -2,-0.3 2,-0.5 -0.936 21.5-145.8-129.7 142.9 66.8 85.8 -6.5 9 9 A L E - B 0 151A 6 -2,-0.3 9,-2.6 34,-0.3 2,-0.4 -0.975 9.6-162.3-119.7 129.2 68.1 87.2 -9.8 10 10 A K E -CB 17 150A 56 140,-2.5 140,-2.4 -2,-0.5 2,-0.7 -0.886 14.1-136.4-111.2 139.9 69.5 90.7 -10.3 11 11 A S E >>> -CB 16 149A 0 5,-2.8 4,-2.1 -2,-0.4 3,-1.7 -0.833 5.9-162.1 -98.1 115.2 70.0 92.5 -13.6 12 12 A N T 345S+ 0 0 44 136,-0.8 -1,-0.2 -2,-0.7 134,-0.1 0.838 85.8 73.9 -60.4 -32.5 73.3 94.4 -13.8 13 13 A N T 345S- 0 0 75 135,-0.3 -1,-0.3 132,-0.3 133,-0.1 0.736 126.1 -4.6 -55.4 -29.0 71.8 96.3 -16.6 14 14 A H T <45S- 0 0 50 -3,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.297 94.2-112.7-152.7 13.9 69.6 98.3 -14.3 15 15 A Q T <5 + 0 0 111 -4,-2.1 2,-0.3 1,-0.2 -3,-0.2 0.612 69.3 128.6 63.9 21.1 70.0 96.9 -10.8 16 16 A K E < -C 11 0A 69 -5,-0.6 -5,-2.8 17,-0.1 2,-0.3 -0.741 55.1-120.0-107.7 160.0 66.5 95.5 -10.2 17 17 A Y E -CD 10 35A 20 18,-2.4 18,-2.7 -2,-0.3 17,-1.2 -0.716 31.1-107.6 -95.3 144.0 65.5 92.0 -9.1 18 18 A L E + D 0 33A 1 -9,-2.6 -9,-0.3 -2,-0.3 2,-0.3 -0.520 47.2 173.3 -70.6 134.2 63.3 89.7 -11.2 19 19 A R E - D 0 32A 66 13,-1.9 13,-2.4 -2,-0.2 24,-0.2 -0.983 38.4 -96.6-144.3 150.0 59.8 89.4 -9.8 20 20 A Y E - D 0 31A 6 22,-2.1 2,-0.9 -2,-0.3 11,-0.2 -0.417 38.9-124.4 -63.4 137.8 56.5 87.9 -10.9 21 21 A Q + 0 0 15 9,-2.3 8,-2.9 6,-0.2 9,-0.2 -0.782 38.7 167.2 -89.0 104.8 54.2 90.5 -12.6 22 22 A S + 0 0 44 -2,-0.9 -1,-0.1 6,-0.2 6,-0.1 0.496 34.8 112.2 -97.5 -8.1 51.0 90.4 -10.6 23 23 A D S S- 0 0 97 1,-0.1 2,-1.9 4,-0.1 6,-0.1 -0.320 81.2-109.2 -62.0 154.5 49.3 93.5 -11.9 24 24 A N S S+ 0 0 72 4,-0.1 564,-1.0 564,-0.1 2,-0.3 -0.531 79.1 116.3 -87.3 70.6 46.1 92.9 -14.0 25 25 A I S > S- 0 0 34 -2,-1.9 3,-2.8 562,-0.2 562,-0.2 -0.815 86.7 -86.6-131.2 171.2 47.8 93.9 -17.2 26 26 A Q T 3 S+ 0 0 11 1,-0.3 561,-0.1 -2,-0.3 -2,-0.0 0.837 127.1 54.0 -46.7 -36.4 48.7 92.4 -20.5 27 27 A Q T > S+ 0 0 4 2,-0.1 3,-2.4 102,-0.1 -1,-0.3 0.284 74.9 141.8 -85.1 7.3 52.0 91.3 -18.9 28 28 A Y T < S+ 0 0 26 -3,-2.8 -6,-0.2 1,-0.3 3,-0.1 -0.214 72.7 19.6 -48.6 134.2 50.4 89.5 -16.0 29 29 A G T 3 S+ 0 0 0 -8,-2.9 51,-1.7 1,-0.3 -1,-0.3 0.144 98.8 116.2 90.5 -25.2 52.4 86.3 -15.2 30 30 A L B < S-E 79 0A 0 -3,-2.4 -9,-2.3 49,-0.2 2,-0.6 -0.300 70.9-110.6 -73.7 165.5 55.5 87.5 -17.1 31 31 A L E -D 20 0A 0 47,-1.0 103,-2.4 103,-0.3 2,-0.4 -0.874 34.3-167.7-105.8 120.0 58.7 88.1 -15.2 32 32 A Q E -DF 19 133A 27 -13,-2.4 2,-2.0 -2,-0.6 -13,-1.9 -0.894 27.2-134.6-113.8 137.3 59.9 91.7 -14.7 33 33 A F E S+D 18 0A 2 99,-2.7 -15,-0.3 -2,-0.4 -17,-0.1 -0.581 76.0 104.0 -82.1 79.9 63.2 93.2 -13.6 34 34 A S E + 0 0 23 -2,-2.0 2,-0.4 -17,-1.2 -1,-0.2 0.381 31.5 119.2-143.3 3.9 61.6 95.7 -11.3 35 35 A A E -D 17 0A 0 -18,-2.7 -18,-2.4 -3,-0.4 3,-0.0 -0.654 42.1-163.5 -76.6 126.3 61.8 94.6 -7.7 36 36 A D S S+ 0 0 113 -2,-0.4 2,-0.4 -20,-0.2 -1,-0.2 0.870 73.3 42.4 -73.9 -40.1 63.8 97.3 -5.8 37 37 A K S > S- 0 0 108 1,-0.1 3,-1.5 -20,-0.1 -1,-0.1 -0.865 72.9-135.6-110.0 149.1 64.5 95.1 -2.8 38 38 A I T 3 S+ 0 0 4 -2,-0.4 5,-0.1 1,-0.3 -1,-0.1 0.749 105.0 69.5 -69.9 -22.5 65.5 91.5 -2.6 39 39 A L T 3 + 0 0 32 212,-0.2 -1,-0.3 3,-0.1 5,-0.1 0.458 66.4 126.4 -74.2 -6.5 62.9 91.2 0.2 40 40 A D X - 0 0 8 -3,-1.5 3,-1.9 1,-0.2 4,-0.1 -0.384 63.6-137.6 -52.0 124.0 60.1 91.6 -2.3 41 41 A P T 3 S+ 0 0 29 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.620 101.1 56.8 -66.1 -5.2 57.8 88.6 -1.8 42 42 A L T 3 S+ 0 0 14 1,-0.2 -22,-2.1 20,-0.1 21,-0.1 0.410 90.4 75.6-103.0 3.8 57.4 88.2 -5.5 43 43 A A < + 0 0 0 -3,-1.9 2,-0.4 -24,-0.2 -34,-0.3 0.330 67.8 104.4-101.7 11.0 61.2 87.9 -6.2 44 44 A Q - 0 0 6 -3,-0.3 18,-2.5 -4,-0.1 19,-0.6 -0.776 43.3-178.6 -99.6 138.6 61.9 84.4 -5.1 45 45 A F E -AG 7 61A 1 -38,-2.4 -38,-3.4 -2,-0.4 2,-0.4 -0.975 16.9-141.5-133.3 141.6 62.4 81.4 -7.4 46 46 A E E -AG 6 60A 37 14,-2.6 14,-2.5 -2,-0.4 2,-0.4 -0.865 12.2-145.2-107.1 139.1 63.0 77.8 -6.8 47 47 A V E - G 0 59A 11 -42,-3.3 12,-0.2 -2,-0.4 10,-0.0 -0.817 12.9-170.9-103.8 140.7 65.4 75.7 -8.8 48 48 A E E - G 0 58A 49 10,-3.3 10,-2.8 -2,-0.4 -2,-0.0 -0.943 21.3-125.4-138.5 112.3 64.7 72.1 -9.5 49 49 A P E - G 0 57A 91 0, 0.0 8,-0.2 0, 0.0 2,-0.1 -0.159 33.4 -98.9 -55.5 145.1 67.3 69.8 -11.1 50 50 A S - 0 0 18 6,-2.3 5,-0.1 3,-0.4 6,-0.1 -0.385 18.1-146.2 -70.1 139.5 66.4 67.8 -14.2 51 51 A K S S+ 0 0 127 -2,-0.1 -1,-0.1 1,-0.1 3,-0.1 0.926 96.0 19.9 -68.7 -44.7 65.4 64.2 -13.9 52 52 A T S S+ 0 0 99 1,-0.1 2,-0.7 2,-0.0 -1,-0.1 0.843 113.2 64.7 -96.6 -42.7 67.0 63.1 -17.1 53 53 A Y S > S- 0 0 76 3,-0.0 3,-1.6 2,-0.0 -3,-0.4 -0.793 73.6-133.9 -99.7 119.5 69.6 65.7 -18.2 54 54 A D T 3 S+ 0 0 169 -2,-0.7 3,-0.1 1,-0.2 -3,-0.1 -0.426 93.9 13.5 -62.8 127.8 72.7 66.3 -16.2 55 55 A G T 3 S+ 0 0 27 1,-0.3 2,-0.3 -5,-0.1 -1,-0.2 0.266 97.7 112.2 91.5 -18.6 73.1 70.0 -15.8 56 56 A L < - 0 0 16 -3,-1.6 -6,-2.3 42,-0.1 -1,-0.3 -0.689 48.5-164.7 -87.9 153.6 69.7 71.1 -17.0 57 57 A V E -GH 49 97A 0 40,-2.3 40,-2.2 -2,-0.3 2,-0.4 -0.861 18.1-140.2-138.3 156.6 67.3 72.7 -14.5 58 58 A H E -G 48 0A 0 -10,-2.8 -10,-3.3 -2,-0.3 2,-0.4 -0.954 21.9-159.2-115.2 146.6 63.7 73.6 -14.0 59 59 A I E -G 47 0A 3 36,-0.5 9,-2.7 -2,-0.4 2,-0.3 -0.986 9.1-176.3-130.0 137.9 62.7 76.9 -12.3 60 60 A K E -GI 46 67A 18 -14,-2.5 -14,-2.6 -2,-0.4 2,-0.3 -0.921 32.7-108.4-131.8 153.5 59.5 78.0 -10.6 61 61 A S E > -G 45 0A 0 5,-2.4 4,-1.6 -2,-0.3 5,-0.3 -0.650 22.9-145.3 -72.4 137.6 58.1 81.1 -9.0 62 62 A R T 4 S+ 0 0 16 -18,-2.5 -1,-0.2 -2,-0.3 -17,-0.1 0.884 98.0 54.7 -70.0 -36.7 57.9 80.5 -5.2 63 63 A Y T 4 S+ 0 0 16 -19,-0.6 -1,-0.1 1,-0.2 -21,-0.1 0.989 124.3 20.2 -59.6 -67.9 54.7 82.6 -5.1 64 64 A T T 4 S- 0 0 4 2,-0.1 -1,-0.2 16,-0.1 -2,-0.2 0.697 91.9-138.7 -77.1 -18.9 52.7 80.6 -7.7 65 65 A N < + 0 0 51 -4,-1.6 2,-0.3 1,-0.3 -3,-0.1 0.753 60.4 130.8 62.9 29.4 54.7 77.4 -7.5 66 66 A K - 0 0 28 14,-0.3 -5,-2.4 -5,-0.3 -1,-0.3 -0.883 59.2-106.7-117.8 145.3 54.5 77.2 -11.3 67 67 A Y E -IJ 60 82A 23 15,-2.4 15,-2.8 -2,-0.3 14,-1.0 -0.308 29.7-108.2 -70.3 147.8 57.3 76.6 -13.8 68 68 A L E + J 0 80A 6 -9,-2.7 2,-0.3 12,-0.3 12,-0.3 -0.576 54.4 153.5 -74.5 135.0 58.9 79.2 -16.1 69 69 A V E - J 0 79A 0 10,-2.9 10,-3.3 -2,-0.3 24,-0.1 -0.938 49.9 -75.7-155.6 165.3 57.8 78.4 -19.7 70 70 A R E - J 0 78A 13 22,-0.5 8,-0.2 24,-0.3 6,-0.1 -0.446 41.6-120.6 -69.5 148.9 57.3 80.3 -23.0 71 71 A W S S- 0 0 2 6,-2.3 -1,-0.1 1,-0.2 7,-0.1 0.854 81.4 -37.1 -56.7 -36.7 54.1 82.4 -23.1 72 72 A S S > S- 0 0 0 3,-0.4 3,-1.2 5,-0.2 -1,-0.2 -0.964 74.1 -72.1-172.5 179.7 52.9 80.4 -26.2 73 73 A P T 3 S+ 0 0 25 0, 0.0 -2,-0.0 0, 0.0 468,-0.0 0.735 129.6 45.3 -61.9 -20.6 54.0 78.6 -29.4 74 74 A N T 3 S+ 0 0 86 487,-0.2 2,-0.3 -4,-0.0 467,-0.0 0.495 102.5 74.5-101.7 -6.4 54.5 82.1 -30.9 75 75 A H < - 0 0 34 -3,-1.2 -3,-0.4 2,-0.1 486,-0.0 -0.800 50.7-160.4-118.6 159.7 56.4 84.0 -28.2 76 76 A Y + 0 0 84 -2,-0.3 60,-2.7 -6,-0.1 2,-0.1 0.358 61.6 114.1-106.2 -1.4 59.7 84.2 -26.6 77 77 A W B -K 135 0A 17 58,-0.2 -6,-2.3 59,-0.1 2,-0.5 -0.485 65.0-130.5 -71.1 143.8 58.5 85.9 -23.4 78 78 A I E - J 0 70A 0 56,-1.9 -47,-1.0 -8,-0.2 2,-0.3 -0.885 23.5-172.0-103.4 131.8 58.9 83.7 -20.3 79 79 A T E -EJ 30 69A 1 -10,-3.3 -10,-2.9 -2,-0.5 2,-1.4 -0.924 27.5-134.9-123.3 140.5 55.9 83.1 -17.9 80 80 A A E S+ J 0 68A 0 -51,-1.7 -12,-0.3 -2,-0.3 -14,-0.3 -0.600 76.6 103.6 -93.0 73.8 56.0 81.4 -14.5 81 81 A S E + 0 0 21 -2,-1.4 2,-0.4 -14,-1.0 -1,-0.2 0.375 31.2 121.3-136.9 -1.0 52.8 79.4 -15.3 82 82 A A E - 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