==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LECTIN (AGGLUTININ) 03-APR-90 2WGC . COMPND 2 MOLECULE: WHEAT GERM LECTIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM AESTIVUM; . AUTHOR C.S.WRIGHT . 342 2 32 32 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19132.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 195 57.0 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 . 59 17.3 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 . 8 2.3 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-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 . 0 0.0 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 . 22 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 18.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 2.3 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 8 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 . 17 7 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 0 ANTIPARALLEL BRIDGES PER LADDER . 3 5 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 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 X 0 0 198 0, 0.0 2,-0.3 0, 0.0 23,-0.3 0.000 360.0 360.0 360.0 -4.8 -1.5 -16.7 -2.8 2 2 A R - 0 0 80 21,-0.1 8,-0.2 4,-0.1 2,-0.2 -0.925 360.0-149.7-127.0 158.0 -3.8 -15.5 -0.1 3 3 A a > + 0 0 2 19,-2.6 3,-1.0 -2,-0.3 5,-0.2 -0.665 53.0 9.5-120.1 165.5 -4.6 -12.3 1.6 4 4 A G B > >S-A 10 0A 0 6,-2.2 5,-4.3 3,-0.3 3,-1.3 -0.455 124.0 -10.8 72.8-147.4 -5.8 -11.1 5.0 5 5 A E G > 5S+ 0 0 165 1,-0.3 3,-0.5 3,-0.2 -1,-0.2 0.741 143.2 47.7 -57.5 -29.2 -6.1 -13.4 8.0 6 6 A Q G < 5S+ 0 0 74 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.378 114.6 44.3 -87.4 -14.2 -5.5 -16.4 5.6 7 7 A G G X 5S- 0 0 9 -3,-1.3 3,-0.7 3,-0.1 -3,-0.3 -0.076 121.6-102.1-121.4 22.2 -2.5 -14.8 3.9 8 8 A S T < 5S- 0 0 102 -3,-0.5 -3,-0.2 1,-0.2 -2,-0.1 0.893 80.8 -48.5 53.0 50.3 -0.9 -13.7 7.1 9 9 A N T 3 S+ 0 0 84 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 -0.450 96.4 21.7 -79.2 155.3 -1.7 -5.3 -5.4 14 14 A N T 3 S- 0 0 150 1,-0.3 -2,-0.0 -2,-0.1 0, 0.0 0.812 131.1 -68.6 54.5 42.2 -3.4 -2.2 -7.0 15 15 A N T 3 S+ 0 0 55 -3,-0.5 24,-2.0 1,-0.2 -1,-0.3 0.709 81.1 167.9 43.5 40.4 -5.8 -1.9 -4.1 16 16 A L < - 0 0 57 -3,-1.8 -4,-0.4 22,-0.2 2,-0.3 -0.461 37.7-114.3 -73.4 143.5 -7.6 -5.1 -5.1 17 17 A c E -B 25 0B 0 8,-2.4 8,-2.3 21,-0.2 2,-0.8 -0.731 14.1-132.1 -86.9 149.6 -9.9 -6.0 -2.1 18 18 A a E -B 24 0B 0 19,-1.5 18,-3.9 -2,-0.3 19,-0.3 -0.864 25.7-140.2-101.4 106.7 -9.5 -9.1 -0.0 19 19 A S > - 0 0 8 4,-2.2 3,-1.4 -2,-0.8 11,-0.2 0.120 32.9 -94.1 -55.7 170.9 -12.8 -10.9 0.4 20 20 A Q T 3 S+ 0 0 66 9,-0.4 -1,-0.1 13,-0.4 -15,-0.1 0.740 126.1 60.2 -61.6 -27.4 -13.8 -12.5 3.7 21 21 A Y T 3 S- 0 0 144 2,-0.2 -1,-0.3 -16,-0.0 -2,-0.1 0.580 119.6-105.2 -78.8 -10.7 -12.4 -15.7 2.3 22 22 A G S < S+ 0 0 0 -3,-1.4 -19,-2.6 1,-0.3 2,-0.4 0.667 78.6 124.0 96.3 22.9 -8.8 -14.4 1.9 23 23 A Y - 0 0 113 -21,-0.2 -4,-2.2 7,-0.0 2,-0.4 -0.948 55.1-121.7-116.0 149.1 -8.8 -14.0 -2.0 24 24 A b E +B 18 0B 56 -2,-0.4 2,-0.3 -23,-0.3 -6,-0.2 -0.636 51.0 99.8 -96.6 132.5 -8.1 -10.9 -4.1 25 25 A G E -B 17 0B 11 -8,-2.3 -8,-2.4 -2,-0.4 2,-0.3 -0.887 56.7 -95.3-173.9-158.2 -10.3 -9.3 -6.7 26 26 A M + 0 0 105 -2,-0.3 2,-0.2 -10,-0.2 3,-0.2 -0.908 67.8 59.7-143.3 146.2 -12.7 -6.4 -7.4 27 27 A G S > S- 0 0 28 -2,-0.3 4,-2.9 1,-0.1 5,-0.3 -0.540 98.0 -54.0 121.6 179.6 -16.5 -6.3 -7.2 28 28 A G H > S+ 0 0 40 1,-0.2 4,-1.9 3,-0.2 -1,-0.1 0.782 128.2 61.7 -58.4 -36.6 -19.2 -6.8 -4.6 29 29 A D H 4 S+ 0 0 136 -3,-0.2 -9,-0.4 2,-0.2 -1,-0.2 0.915 119.7 22.7 -61.6 -43.5 -17.9 -10.3 -3.7 30 30 A Y H 4 S+ 0 0 71 -3,-0.3 6,-0.2 -11,-0.2 -2,-0.2 0.913 131.9 36.6 -90.4 -44.3 -14.5 -9.0 -2.6 31 31 A c H < S+ 0 0 0 -4,-2.9 10,-3.0 -14,-0.1 11,-0.5 0.663 104.9 71.3 -89.3 -17.2 -15.1 -5.4 -1.7 32 32 A G S >< S- 0 0 15 -4,-1.9 3,-1.8 -5,-0.3 10,-0.2 0.369 102.9 -7.9 -73.4-149.7 -18.6 -5.6 -0.1 33 33 A K T 3 S+ 0 0 148 1,-0.2 -13,-0.4 7,-0.1 -1,-0.2 -0.111 131.9 22.2 -49.7 131.1 -19.2 -7.2 3.3 34 34 A G T 3 S+ 0 0 29 1,-0.3 -1,-0.2 -15,-0.1 -3,-0.1 0.139 81.9 160.0 91.3 -11.3 -16.3 -9.1 4.9 35 35 A d < - 0 0 9 -3,-1.8 -1,-0.3 1,-0.1 -16,-0.2 -0.024 21.1-168.8 -40.8 132.6 -13.7 -7.1 2.9 36 36 A Q - 0 0 45 -18,-3.9 2,-0.3 1,-0.3 -17,-0.1 0.811 55.3 -19.8 -98.7 -42.7 -10.4 -7.3 4.7 37 37 A N S S+ 0 0 8 -19,-0.3 -19,-1.5 18,-0.0 -1,-0.3 -0.854 98.6 50.8-156.5 172.9 -8.0 -4.8 3.1 38 38 A G S S- 0 0 7 -2,-0.3 2,-2.4 -21,-0.2 -21,-0.2 -0.315 112.8 -11.3 86.7-161.4 -7.7 -2.9 -0.2 39 39 A A S S+ 0 0 39 -24,-2.0 -22,-0.2 -2,-0.1 -1,-0.2 -0.225 79.0 178.0 -66.9 50.6 -10.5 -0.8 -1.7 40 40 A d - 0 0 13 -2,-2.4 -8,-0.2 1,-0.1 -9,-0.1 -0.232 35.6-128.4 -58.4 144.5 -13.3 -2.1 0.7 41 41 A W S S+ 0 0 155 -10,-3.0 2,-0.9 1,-0.2 -9,-0.1 0.835 105.7 52.0 -62.5 -35.6 -16.7 -0.5 0.1 42 42 A T S S- 0 0 118 -11,-0.5 -1,-0.2 -10,-0.2 -2,-0.1 -0.862 99.6-130.6-104.7 95.8 -16.9 0.3 3.8 43 43 A S - 0 0 46 -2,-0.9 25,-0.1 -4,-0.1 2,-0.1 -0.093 27.8-111.0 -47.0 142.8 -13.6 2.2 4.5 44 44 A K - 0 0 76 1,-0.1 23,-2.4 12,-0.1 2,-0.2 -0.353 30.1-110.7 -71.6 166.3 -11.9 0.7 7.5 45 45 A R B +C 66 0C 109 21,-0.2 2,-0.3 -2,-0.1 21,-0.3 -0.521 44.7 165.1 -95.5 157.6 -11.7 2.7 10.7 46 46 A e >> + 0 0 0 19,-2.2 4,-1.0 -2,-0.2 3,-0.7 -0.930 30.4 21.8-160.8-178.4 -8.3 4.0 11.9 47 47 A G B >4>S-D 53 0D 11 6,-3.3 3,-2.3 -2,-0.3 5,-1.6 0.140 116.0 -11.9 42.9-154.2 -6.5 6.4 14.2 48 48 A S G >45S+ 0 0 98 1,-0.3 3,-0.9 3,-0.2 -1,-0.2 0.758 134.9 57.0 -38.8 -46.0 -8.0 7.8 17.4 49 49 A Q G <45S+ 0 0 86 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.733 117.1 32.9 -63.2 -30.5 -11.4 6.6 16.4 50 50 A A G X<5S- 0 0 38 -3,-2.3 3,-0.6 -4,-1.0 -1,-0.2 -0.199 125.2 -85.2-124.4 40.8 -10.4 3.0 16.2 51 51 A G T < 5S- 0 0 77 -3,-0.9 -3,-0.2 1,-0.2 -4,-0.1 0.656 86.4 -47.4 67.1 35.1 -7.7 2.7 18.8 52 52 A G T 3 - 0 0 5 4,-0.3 3,-0.7 -2,-0.1 2,-0.1 -0.822 27.3-125.3 -97.2 144.4 -4.8 1.7 7.6 56 56 A P G > S+ 0 0 31 0, 0.0 3,-1.2 0, 0.0 -12,-0.1 -0.436 90.7 30.3 -82.4 157.5 -3.8 -1.2 5.3 57 57 A N G 3 S- 0 0 18 1,-0.2 -42,-0.1 -2,-0.1 -20,-0.0 0.556 127.6 -76.0 67.3 18.1 -2.3 -0.6 1.9 58 58 A N G < S+ 0 0 92 -3,-0.7 -1,-0.2 1,-0.2 2,-0.0 0.759 81.8 165.3 69.0 20.7 -0.8 2.7 3.0 59 59 A H < - 0 0 19 -3,-1.2 -4,-0.3 22,-0.1 2,-0.3 -0.372 40.3-106.2 -67.6 156.7 -4.3 4.4 2.9 60 60 A g E -E 68 0E 0 8,-2.7 8,-2.0 21,-0.2 2,-0.8 -0.750 21.0-131.3 -85.0 138.6 -4.5 7.8 4.6 61 61 A e E -EF 67 80E 5 19,-3.9 18,-4.7 -2,-0.3 19,-0.8 -0.845 26.0-146.1 -96.2 106.2 -6.3 8.1 7.9 62 62 A S > - 0 0 5 4,-2.0 3,-2.0 -2,-0.8 17,-0.2 -0.098 30.2 -98.3 -63.1 159.5 -8.7 11.0 7.6 63 63 A Q T 3 S+ 0 0 99 13,-0.4 -14,-0.1 9,-0.4 -1,-0.1 0.748 126.0 56.0 -57.5 -27.8 -9.5 13.2 10.7 64 64 A Y T 3 S- 0 0 157 2,-0.1 -1,-0.3 -16,-0.1 -18,-0.1 0.448 121.0-110.3 -81.6 -6.0 -12.7 11.3 11.3 65 65 A G S < S+ 0 0 0 -3,-2.0 -19,-2.2 1,-0.3 2,-0.3 0.869 73.6 129.8 76.6 42.8 -10.7 8.1 11.4 66 66 A H B -C 45 0C 67 -21,-0.3 -4,-2.0 -4,-0.1 2,-0.3 -0.945 56.1-113.6-118.6 145.7 -11.8 6.4 8.1 67 67 A f E +E 61 0E 5 -23,-2.4 2,-0.3 -2,-0.3 -6,-0.2 -0.587 57.2 90.1 -90.1 135.0 -9.4 5.0 5.5 68 68 A G E -E 60 0E 12 -8,-2.0 -8,-2.7 -2,-0.3 2,-0.3 -0.983 57.4 -87.8 177.9-163.0 -9.0 6.3 2.0 69 69 A F + 0 0 105 -2,-0.3 3,-0.2 -10,-0.2 2,-0.1 -0.929 66.8 56.6-133.4 156.4 -7.2 8.6 -0.6 70 70 A G S >>>S- 0 0 30 -2,-0.3 4,-3.5 1,-0.2 3,-2.4 -0.308 97.4 -54.9 104.0 167.8 -7.8 12.2 -1.8 71 71 A A H 3>5S+ 0 0 47 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.819 131.7 57.6 -45.0 -53.2 -8.0 15.6 -0.0 72 72 A E H 345S+ 0 0 156 -3,-0.2 -9,-0.4 1,-0.2 -1,-0.3 0.770 122.3 28.3 -53.9 -25.6 -10.7 14.5 2.4 73 73 A Y H <45S+ 0 0 67 -3,-2.4 -2,-0.2 -11,-0.1 -1,-0.2 0.873 132.7 27.6-103.3 -44.7 -8.3 11.8 3.5 74 74 A g H <5S+ 0 0 10 -4,-3.5 10,-3.1 9,-0.1 11,-0.3 0.489 112.7 81.2 -95.3 -6.2 -4.7 12.8 3.1 75 75 A G S >< >S-H 96 0G 3 6,-1.8 3,-1.5 -2,-0.3 5,-1.1 -0.454 102.3 -25.3 90.0-159.3 13.1 11.3 15.7 91 91 A S G > 5S+ 0 0 88 1,-0.3 3,-1.4 3,-0.2 2,-0.6 0.910 133.5 62.8 -54.8 -41.6 15.2 13.0 18.3 92 92 A Q G 3 5S+ 0 0 88 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.087 109.6 39.6 -70.8 23.9 13.5 16.3 17.2 93 93 A S G X 5S- 0 0 29 -3,-1.5 3,-1.6 -2,-0.6 -1,-0.3 -0.044 127.7 -87.0-165.0 38.8 10.1 14.8 18.4 94 94 A G T < 5S- 0 0 15 -3,-1.4 247,-0.3 1,-0.3 -3,-0.2 0.904 86.5 -53.7 44.1 63.0 11.1 13.0 21.5 95 95 A G T 3 - 0 0 5 4,-0.4 3,-0.5 -2,-0.3 4,-0.1 -0.718 38.2-111.2 -77.0 151.2 7.2 6.9 12.0 99 99 A P G > S+ 0 0 69 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.231 93.8 25.2 -78.7 157.7 4.2 4.6 11.4 100 100 A N G 3 S- 0 0 68 1,-0.3 -2,-0.0 24,-0.0 0, 0.0 0.804 128.5 -70.7 57.7 32.1 4.3 1.6 9.0 101 101 A N G < S+ 0 0 80 -3,-0.5 24,-1.5 1,-0.1 -1,-0.3 0.793 82.7 163.0 63.2 26.1 8.1 1.3 9.3 102 102 A L < - 0 0 40 -3,-1.3 -4,-0.4 22,-0.2 2,-0.2 -0.495 42.3-106.9 -75.6 156.7 8.8 4.5 7.3 103 103 A k E -I 111 0H 0 8,-2.1 8,-2.2 21,-0.2 2,-0.7 -0.573 20.6-136.1 -80.9 147.7 12.3 5.9 7.8 104 104 A i E -I 110 0H 0 19,-1.7 18,-3.7 -2,-0.2 19,-0.4 -0.949 26.6-134.6-110.5 105.8 12.9 9.0 9.8 105 105 A S > - 0 0 3 4,-3.0 3,-1.8 -2,-0.7 11,-0.1 0.041 27.7 -98.7 -52.9 170.0 15.3 11.2 8.0 106 106 A Q T 3 S+ 0 0 93 9,-0.4 -1,-0.1 13,-0.3 14,-0.1 0.840 125.4 53.8 -58.5 -30.7 18.2 12.9 9.7 107 107 A W T 3 S- 0 0 169 2,-0.1 -1,-0.3 -17,-0.0 -2,-0.1 0.367 122.5 -98.9 -90.3 -4.3 16.0 16.0 9.8 108 108 A G S < S+ 0 0 0 -3,-1.8 -19,-2.2 1,-0.3 2,-0.4 0.784 78.3 124.9 93.4 28.9 13.0 14.5 11.5 109 109 A F B -G 88 0F 61 -21,-0.2 -4,-3.0 7,-0.0 2,-0.3 -0.945 55.4-124.8-125.0 144.4 10.6 13.7 8.7 110 110 A j E +I 104 0H 17 -23,-2.5 -23,-0.5 -2,-0.4 2,-0.3 -0.706 52.8 113.3 -81.5 132.4 8.9 10.4 7.9 111 111 A G E -I 103 0H 10 -8,-2.2 -8,-2.1 -2,-0.3 2,-0.4 -0.949 54.5-108.4-179.2-176.3 9.3 9.0 4.3 112 112 A L + 0 0 110 -2,-0.3 2,-0.2 -10,-0.2 3,-0.1 -0.968 65.7 69.3-133.9 141.0 10.8 6.2 2.2 113 113 A G S >>>S- 0 0 32 -2,-0.4 4,-4.1 1,-0.1 3,-1.7 -0.510 94.7 -64.4 130.2 165.5 13.7 6.6 -0.2 114 114 A S H 3>5S+ 0 0 94 1,-0.3 4,-2.1 2,-0.2 -1,-0.1 0.853 128.4 57.4 -50.6 -38.7 17.4 7.2 -0.1 115 115 A E H 345S+ 0 0 141 1,-0.2 -9,-0.4 2,-0.2 -1,-0.3 0.758 119.6 28.5 -71.4 -24.6 16.9 10.6 1.4 116 116 A F H <45S+ 0 0 61 -3,-1.7 6,-0.2 -11,-0.1 -2,-0.2 0.776 132.6 33.1-101.9 -38.2 15.0 9.3 4.4 117 117 A k H <5S+ 0 0 11 -4,-4.1 10,-1.3 -14,-0.1 11,-0.6 0.701 103.8 89.2 -90.2 -26.3 16.5 5.8 4.7 118 118 A G S >< >S-J 139 0I 6 6,-3.3 3,-4.2 -2,-0.2 5,-1.7 0.044 105.9 -15.4 74.0-168.8 24.4 -6.3 19.9 134 134 A K G > 5S+ 0 0 79 1,-0.3 3,-0.6 3,-0.2 -1,-0.2 0.770 133.6 50.6 -37.5 -45.3 27.5 -7.7 21.7 135 135 A D G 3 5S+ 0 0 149 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.2 0.395 111.0 56.5 -81.0 1.2 29.7 -7.0 18.7 136 136 A A G X 5S- 0 0 23 -3,-4.2 3,-0.8 3,-0.1 -1,-0.3 -0.322 126.2 -89.4-131.4 53.5 28.3 -3.5 18.8 137 137 A G T < 5S- 0 0 85 -3,-0.6 -3,-0.2 1,-0.3 -2,-0.1 0.808 84.5 -72.4 42.2 30.8 28.9 -2.1 22.2 138 138 A G T 3 S+ 0 0 46 1,-0.2 3,-3.2 -18,-0.2 -1,-0.1 -0.433 94.0 30.2 -94.3 174.8 15.0 0.6 16.7 143 143 A N T 3 S- 0 0 37 1,-0.3 -1,-0.2 -2,-0.2 3,-0.1 0.619 128.2 -76.4 48.5 19.7 11.3 -0.2 16.2 144 144 A N T 3 S+ 0 0 119 -3,-0.4 24,-2.0 1,-0.2 -1,-0.3 0.784 80.4 171.3 64.3 28.6 11.9 -3.3 18.3 145 145 A Y < - 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