==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LECTIN 23-JUL-97 1JLX . 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) . 23459.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 425 71.1 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 . 239 40.0 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 . 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 . 2 0.3 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 . 77 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 2.3 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 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 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 . 23 14 1 10 9 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 0 4 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 60 0, 0.0 56,-0.1 0, 0.0 47,-0.0 0.000 360.0 360.0 360.0 43.0 73.7 72.6 -11.3 2 2 A G + 0 0 43 1,-0.4 105,-0.0 0, 0.0 0, 0.0 0.409 360.0 118.6 87.7 -2.9 75.6 74.9 -8.9 3 3 A L S S- 0 0 22 1,-0.1 -1,-0.4 2,-0.0 2,-0.1 -0.651 72.2-100.9 -95.8 151.9 72.6 77.2 -8.4 4 4 A P - 0 0 19 0, 0.0 43,-0.4 0, 0.0 3,-0.1 -0.434 26.1-122.4 -67.8 146.4 70.9 77.8 -5.0 5 5 A V S S+ 0 0 99 1,-0.2 42,-2.2 41,-0.1 2,-0.5 0.879 106.6 25.2 -58.6 -41.5 67.7 75.8 -4.3 6 6 A I E S+A 46 0A 12 40,-0.3 148,-1.9 2,-0.0 149,-0.5 -0.998 90.7 168.3-125.3 125.2 65.8 79.1 -3.7 7 7 A M E -AB 45 153A 0 38,-3.5 38,-2.6 -2,-0.5 2,-0.3 -0.854 31.8-145.3-137.6 169.4 67.4 82.0 -5.5 8 8 A C E - B 0 152A 0 144,-1.9 144,-2.0 -2,-0.3 2,-0.4 -0.917 19.7-145.3-128.9 150.0 66.9 85.6 -6.5 9 9 A L E - B 0 151A 5 34,-0.3 9,-3.0 -2,-0.3 2,-0.4 -0.990 10.4-164.6-125.5 129.7 68.3 87.0 -9.8 10 10 A K E -CB 17 150A 55 140,-2.1 140,-2.2 -2,-0.4 2,-0.6 -0.898 12.9-139.0-114.1 139.8 69.6 90.5 -10.2 11 11 A S E >>> -CB 16 149A 0 5,-2.8 4,-1.5 -2,-0.4 3,-1.4 -0.884 3.0-159.3-103.8 120.7 70.2 92.3 -13.5 12 12 A N T 345S+ 0 0 42 136,-0.7 -1,-0.1 -2,-0.6 134,-0.1 0.772 85.6 76.5 -62.8 -28.0 73.4 94.4 -13.8 13 13 A N T 345S- 0 0 74 135,-0.3 -1,-0.3 132,-0.2 133,-0.1 0.813 126.9 -6.9 -55.4 -33.6 71.8 96.3 -16.7 14 14 A H T <45S- 0 0 44 -3,-1.4 -1,-0.2 2,-0.2 -2,-0.2 0.178 95.6-113.5-152.0 18.2 69.7 98.3 -14.2 15 15 A Q T <5 + 0 0 113 -4,-1.5 2,-0.3 1,-0.2 -3,-0.2 0.803 68.0 131.2 48.3 50.1 70.3 96.7 -10.9 16 16 A K E < -C 11 0A 67 -5,-0.8 -5,-2.8 17,-0.0 2,-0.3 -0.894 54.6-116.1-126.3 156.9 66.8 95.2 -10.2 17 17 A Y E -CD 10 35A 30 18,-3.0 18,-2.6 -2,-0.3 17,-1.1 -0.676 32.5-106.3 -93.1 146.2 65.7 91.8 -9.1 18 18 A L E + D 0 33A 3 -9,-3.0 2,-0.3 -2,-0.3 -9,-0.3 -0.480 48.3 172.9 -68.4 135.1 63.6 89.5 -11.2 19 19 A R E - D 0 32A 63 13,-1.7 13,-2.2 -2,-0.2 24,-0.2 -0.992 37.7 -98.3-147.3 151.4 60.0 89.3 -9.9 20 20 A Y E - D 0 31A 7 22,-1.9 2,-0.8 -2,-0.3 11,-0.2 -0.485 38.1-125.3 -65.6 131.0 56.7 87.9 -11.0 21 21 A Q + 0 0 12 9,-2.8 8,-3.0 6,-0.2 9,-0.1 -0.748 38.0 167.1 -83.8 112.8 54.4 90.5 -12.6 22 22 A S + 0 0 46 -2,-0.8 -1,-0.2 6,-0.2 6,-0.1 0.487 34.9 111.4-105.5 -7.5 51.2 90.4 -10.7 23 23 A D S S- 0 0 98 1,-0.1 2,-2.1 4,-0.1 6,-0.1 -0.368 82.0-107.2 -65.1 153.2 49.5 93.6 -11.9 24 24 A N S S+ 0 0 73 4,-0.1 564,-1.4 3,-0.1 2,-0.2 -0.452 79.5 116.4 -83.6 67.7 46.4 93.0 -14.1 25 25 A I S > S- 0 0 37 -2,-2.1 3,-2.5 562,-0.2 562,-0.2 -0.757 85.6 -88.4-128.1 172.8 48.0 94.0 -17.3 26 26 A Q T 3 S+ 0 0 10 1,-0.3 561,-0.1 -2,-0.2 -2,-0.0 0.867 126.2 54.9 -49.2 -40.3 48.9 92.4 -20.6 27 27 A Q T > S+ 0 0 4 2,-0.1 3,-2.6 102,-0.1 -1,-0.3 0.367 76.2 142.5 -79.0 4.8 52.3 91.3 -19.1 28 28 A Y T < S+ 0 0 28 -3,-2.5 -6,-0.2 1,-0.3 3,-0.1 -0.159 70.8 19.1 -48.1 132.3 50.6 89.5 -16.1 29 29 A G T 3 S+ 0 0 0 -8,-3.0 51,-1.9 1,-0.3 -1,-0.3 0.184 98.9 115.8 92.0 -20.3 52.6 86.4 -15.3 30 30 A L B < S-E 79 0A 1 -3,-2.6 -9,-2.8 49,-0.2 2,-0.6 -0.267 71.0-109.1 -76.8 171.6 55.7 87.5 -17.1 31 31 A L E -D 20 0A 0 47,-0.9 103,-2.5 103,-0.3 2,-0.4 -0.918 34.6-172.2-111.2 112.9 59.0 88.1 -15.2 32 32 A Q E -DF 19 133A 26 -13,-2.2 2,-2.0 -2,-0.6 -13,-1.7 -0.849 29.0-131.9-108.5 136.8 60.1 91.7 -14.8 33 33 A F E S+D 18 0A 3 99,-2.5 -15,-0.3 -2,-0.4 -16,-0.0 -0.632 75.0 108.8 -82.8 82.3 63.4 93.0 -13.5 34 34 A S E + 0 0 23 -2,-2.0 2,-0.6 -17,-1.1 -1,-0.2 0.347 29.1 117.4-139.5 5.2 61.7 95.5 -11.2 35 35 A A E -D 17 0A 0 -18,-2.6 -18,-3.0 -3,-0.4 3,-0.0 -0.696 41.9-166.4 -79.9 120.6 62.1 94.4 -7.6 36 36 A D S S+ 0 0 107 -2,-0.6 2,-0.4 -20,-0.2 -1,-0.2 0.823 73.1 45.2 -72.9 -35.6 64.1 97.1 -5.8 37 37 A K S > S- 0 0 127 1,-0.1 3,-1.6 -3,-0.1 -1,-0.1 -0.920 73.1-137.3-114.2 147.7 64.7 94.9 -2.8 38 38 A I T 3 S+ 0 0 3 -2,-0.4 5,-0.1 1,-0.3 -1,-0.1 0.652 104.9 68.0 -70.4 -15.7 65.7 91.3 -2.6 39 39 A L T 3 + 0 0 28 212,-0.2 -1,-0.3 3,-0.1 5,-0.1 0.559 66.7 123.1 -79.9 -15.9 63.0 91.0 0.2 40 40 A D X - 0 0 12 -3,-1.6 3,-1.7 1,-0.2 4,-0.1 -0.321 65.4-137.3 -47.9 123.0 60.2 91.6 -2.3 41 41 A P T 3 S+ 0 0 33 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.546 100.4 58.3 -68.6 -2.0 58.0 88.5 -1.8 42 42 A L T 3 S+ 0 0 16 1,-0.2 -22,-1.9 20,-0.1 21,-0.1 0.411 89.9 78.2-104.2 3.4 57.5 88.1 -5.6 43 43 A A < + 0 0 0 -3,-1.7 2,-0.4 -24,-0.2 -34,-0.3 0.355 66.8 102.6 -95.2 4.7 61.3 87.8 -6.2 44 44 A Q - 0 0 4 -3,-0.3 18,-2.4 -36,-0.1 19,-0.5 -0.753 42.8-178.6 -98.2 140.6 62.0 84.2 -5.1 45 45 A F E -AG 7 61A 1 -38,-2.6 -38,-3.5 -2,-0.4 2,-0.5 -0.974 16.8-142.9-132.8 138.9 62.5 81.4 -7.6 46 46 A E E -AG 6 60A 39 14,-2.7 14,-2.6 -2,-0.4 2,-0.4 -0.911 12.6-144.8-106.5 132.2 63.2 77.7 -6.8 47 47 A V E - G 0 59A 13 -42,-2.2 12,-0.2 -2,-0.5 10,-0.0 -0.744 14.2-172.0 -95.8 143.1 65.6 75.7 -8.8 48 48 A E E - G 0 58A 39 10,-3.1 10,-3.2 -2,-0.4 3,-0.1 -0.962 22.8-122.5-139.3 115.8 64.9 72.0 -9.5 49 49 A P E - G 0 57A 87 0, 0.0 2,-0.3 0, 0.0 8,-0.2 -0.114 33.9-100.5 -56.0 150.0 67.4 69.7 -11.2 50 50 A S - 0 0 14 6,-2.6 5,-0.1 3,-0.4 6,-0.1 -0.574 20.4-144.7 -74.8 132.3 66.4 67.8 -14.4 51 51 A K S S+ 0 0 127 -2,-0.3 -1,-0.1 1,-0.1 3,-0.1 0.936 95.6 24.0 -59.8 -47.4 65.4 64.2 -13.8 52 52 A T S S+ 0 0 97 1,-0.2 2,-0.8 -3,-0.0 -1,-0.1 0.891 115.4 55.5 -88.3 -51.6 67.0 63.1 -17.1 53 53 A Y S > S- 0 0 81 3,-0.0 3,-2.0 2,-0.0 -3,-0.4 -0.809 74.8-137.5-100.7 111.8 69.7 65.5 -18.2 54 54 A D T 3 S+ 0 0 166 -2,-0.8 3,-0.1 1,-0.3 -3,-0.1 -0.343 92.3 25.9 -59.2 134.7 72.5 66.2 -15.8 55 55 A G T 3 S+ 0 0 24 1,-0.3 2,-0.3 -5,-0.1 -1,-0.3 0.212 98.1 108.2 94.7 -19.6 73.3 69.9 -15.8 56 56 A L < - 0 0 16 -3,-2.0 -6,-2.6 42,-0.1 -1,-0.3 -0.760 50.5-163.6 -94.3 149.7 69.8 71.0 -16.9 57 57 A V E -GH 49 97A 0 40,-2.3 40,-2.3 -2,-0.3 2,-0.4 -0.867 17.9-144.6-135.9 151.8 67.4 72.7 -14.5 58 58 A H E -G 48 0A 0 -10,-3.2 -10,-3.1 -2,-0.3 2,-0.4 -0.910 21.5-158.2-109.7 147.8 63.7 73.5 -14.1 59 59 A I E -G 47 0A 1 36,-0.4 9,-3.0 -2,-0.4 2,-0.3 -0.991 9.5-175.9-133.6 129.3 62.8 76.8 -12.4 60 60 A K E -GI 46 67A 17 -14,-2.6 -14,-2.7 -2,-0.4 2,-0.3 -0.913 32.0-109.7-124.9 152.2 59.6 77.8 -10.7 61 61 A S E > -G 45 0A 0 5,-2.2 4,-1.8 -2,-0.3 -16,-0.2 -0.657 22.5-144.0 -72.1 135.0 58.2 80.9 -9.0 62 62 A R T 4 S+ 0 0 15 -18,-2.4 -1,-0.2 -2,-0.3 -17,-0.1 0.927 97.8 53.4 -65.9 -40.5 58.0 80.4 -5.3 63 63 A Y T 4 S+ 0 0 20 -19,-0.5 -1,-0.1 1,-0.2 -21,-0.1 0.979 124.2 21.0 -57.9 -64.7 54.8 82.5 -5.2 64 64 A T T 4 S- 0 0 5 2,-0.1 -1,-0.2 16,-0.1 -2,-0.2 0.761 93.3-139.8 -77.7 -24.3 52.8 80.6 -7.8 65 65 A N < + 0 0 50 -4,-1.8 2,-0.3 1,-0.3 -3,-0.2 0.691 58.9 130.9 68.3 24.9 54.8 77.5 -7.5 66 66 A K - 0 0 30 14,-0.3 -5,-2.2 -5,-0.2 -1,-0.3 -0.834 59.1-103.2-114.1 145.6 54.6 77.2 -11.3 67 67 A Y E -IJ 60 82A 24 15,-2.4 15,-2.9 -2,-0.3 14,-1.4 -0.264 29.8-108.6 -69.3 147.6 57.4 76.5 -13.8 68 68 A L E + J 0 80A 2 -9,-3.0 2,-0.3 12,-0.3 -9,-0.2 -0.574 54.7 152.1 -72.3 130.1 59.1 79.1 -16.1 69 69 A V E - J 0 79A 0 10,-2.5 10,-3.1 -2,-0.3 24,-0.1 -0.953 51.0 -76.4-154.0 164.0 58.0 78.3 -19.7 70 70 A R E - J 0 78A 14 22,-0.5 8,-0.2 24,-0.3 6,-0.1 -0.420 42.4-121.8 -67.4 144.3 57.5 80.2 -23.0 71 71 A W S S- 0 0 2 6,-2.2 -1,-0.1 1,-0.1 7,-0.1 0.849 81.6 -27.9 -55.1 -42.4 54.3 82.3 -23.1 72 72 A S S > S- 0 0 0 3,-0.3 3,-1.5 5,-0.2 -1,-0.1 -0.944 77.7 -77.8-160.9-177.8 52.9 80.4 -26.2 73 73 A P T 3 S+ 0 0 22 0, 0.0 -2,-0.0 0, 0.0 468,-0.0 0.785 129.6 45.2 -66.0 -18.1 54.1 78.6 -29.2 74 74 A N T 3 S+ 0 0 94 487,-0.2 2,-0.4 -4,-0.0 467,-0.0 0.241 100.9 80.1-108.1 13.0 54.9 81.9 -30.8 75 75 A H < - 0 0 33 -3,-1.5 -3,-0.3 1,-0.1 60,-0.0 -0.928 49.0-164.3-129.2 152.2 56.6 83.8 -28.0 76 76 A Y + 0 0 85 -2,-0.4 60,-2.5 -6,-0.1 2,-0.1 0.405 62.0 113.4-101.9 -7.8 60.1 84.0 -26.5 77 77 A W B -K 135 0A 19 58,-0.2 -6,-2.2 59,-0.1 2,-0.4 -0.477 66.4-130.4 -66.4 138.4 58.7 85.8 -23.4 78 78 A I E - J 0 70A 0 56,-2.1 -47,-0.9 -8,-0.2 2,-0.4 -0.817 23.8-173.4 -98.8 129.8 59.0 83.7 -20.2 79 79 A T E -EJ 30 69A 2 -10,-3.1 -10,-2.5 -2,-0.4 2,-1.4 -0.924 27.5-134.4-120.5 140.9 56.0 83.2 -17.9 80 80 A A E S+ J 0 68A 1 -51,-1.9 -12,-0.3 -2,-0.4 -14,-0.3 -0.674 76.3 104.6 -95.0 79.2 56.1 81.4 -14.5 81 81 A S E + 0 0 22 -2,-1.4 2,-0.4 -14,-1.4 -1,-0.2 0.348 30.5 122.1-142.6 2.9 53.0 79.5 -15.3 82 82 A A E - 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