==== 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 1WGC . 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) . 19324.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 54.4 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 . 48 14.0 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 . 20 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 17.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 4.7 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 7 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 . 12 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 5 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 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 0 203 0, 0.0 2,-0.4 0, 0.0 23,-0.2 0.000 360.0 360.0 360.0 18.0 -1.4 -16.6 -2.9 2 2 A R - 0 0 89 21,-0.1 8,-0.4 2,-0.1 21,-0.2 -0.986 360.0-151.6-128.3 140.5 -3.9 -15.9 -0.1 3 3 A a > + 0 0 3 19,-1.8 3,-1.2 -2,-0.4 5,-0.2 -0.230 50.4 12.3-108.5 178.7 -4.7 -12.6 1.6 4 4 A G G > >S- 0 0 0 6,-1.5 5,-3.5 1,-0.3 3,-1.5 -0.216 126.7 -10.2 55.5-142.9 -6.0 -11.2 4.9 5 5 A E G > 5S+ 0 0 165 1,-0.3 3,-0.6 3,-0.2 -1,-0.3 0.759 140.9 52.6 -57.7 -27.7 -6.1 -13.6 7.9 6 6 A Q G < 5S+ 0 0 58 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 -0.032 111.2 44.5 -95.9 18.4 -5.3 -16.5 5.6 7 7 A G G X 5S- 0 0 9 -3,-1.5 3,-1.8 3,-0.1 -3,-0.2 -0.033 120.1 -99.5-151.4 25.9 -2.3 -15.0 3.9 8 8 A S T < 5S- 0 0 102 -3,-0.6 -3,-0.2 1,-0.3 -4,-0.1 0.895 84.4 -53.5 46.8 42.7 -0.6 -13.7 7.1 9 9 A N T 3 S+ 0 0 88 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 -0.687 94.5 26.5 -96.8 155.9 -1.9 -5.2 -5.3 14 14 A N T 3 S- 0 0 147 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 0.770 131.0 -69.3 60.4 35.0 -3.6 -2.3 -7.0 15 15 A N T 3 S+ 0 0 63 -3,-0.4 24,-2.5 1,-0.2 -1,-0.2 0.707 82.6 170.7 57.1 18.5 -5.9 -1.9 -4.0 16 16 A L < - 0 0 58 -3,-1.1 2,-0.4 22,-0.2 -4,-0.4 -0.307 36.1-112.1 -56.4 145.2 -7.6 -5.2 -5.1 17 17 A c E -A 25 0A 0 8,-2.4 8,-2.4 21,-0.2 2,-0.6 -0.848 16.2-137.1 -90.8 144.0 -9.9 -6.2 -2.3 18 18 A a E -A 24 0A 0 19,-1.5 18,-3.0 -2,-0.4 19,-0.3 -0.843 23.0-141.4-102.3 111.6 -9.4 -9.2 -0.1 19 19 A S > - 0 0 4 4,-2.4 3,-1.5 -2,-0.6 11,-0.1 0.040 32.4 -94.8 -67.1 169.3 -12.6 -11.1 0.5 20 20 A Q T 3 S+ 0 0 86 13,-0.4 -15,-0.1 9,-0.3 -1,-0.1 0.709 126.6 56.2 -61.5 -21.8 -13.6 -12.7 3.9 21 21 A Y T 3 S- 0 0 134 2,-0.1 -1,-0.3 -16,-0.1 -2,-0.1 0.358 120.4-103.7 -84.3 -16.7 -12.1 -15.9 2.5 22 22 A G S < S+ 0 0 0 -3,-1.5 -19,-1.8 1,-0.3 2,-0.3 0.801 77.5 126.6 91.2 30.5 -8.6 -14.6 1.7 23 23 A Y - 0 0 115 -21,-0.2 -4,-2.4 7,-0.0 2,-0.4 -0.911 52.6-128.5-117.0 149.6 -8.9 -14.2 -2.1 24 24 A b E +A 18 0A 54 -2,-0.3 2,-0.3 -23,-0.2 -6,-0.2 -0.850 48.4 109.4-101.7 138.7 -8.1 -11.1 -4.2 25 25 A G E -A 17 0A 10 -8,-2.4 -8,-2.4 -2,-0.4 2,-0.4 -0.902 56.7 -99.2-178.5-172.0 -10.4 -9.5 -6.7 26 26 A M S S+ 0 0 104 -2,-0.3 2,-0.2 -10,-0.2 3,-0.2 -0.959 70.0 57.1-131.9 138.3 -12.6 -6.5 -7.3 27 27 A G S >>>S- 0 0 26 -2,-0.4 4,-5.3 1,-0.1 3,-0.8 -0.687 97.7 -56.0 127.1-179.8 -16.4 -6.3 -6.9 28 28 A G H 3>5S+ 0 0 32 3,-0.3 4,-1.6 1,-0.2 -1,-0.1 0.830 126.8 62.8 -60.9 -36.9 -19.1 -6.9 -4.3 29 29 A D H 345S+ 0 0 136 1,-0.2 -9,-0.3 2,-0.2 -1,-0.2 0.803 126.0 15.2 -57.5 -35.4 -17.9 -10.5 -3.7 30 30 A Y H <45S+ 0 0 71 -3,-0.8 -2,-0.2 -11,-0.1 -1,-0.2 0.729 134.2 41.7-106.8 -44.0 -14.6 -9.1 -2.5 31 31 A c H <5S+ 0 0 0 -4,-5.3 10,-1.7 -14,-0.1 11,-0.5 0.738 106.9 71.1 -79.9 -22.7 -15.2 -5.4 -1.9 32 32 A G S >< >S-C 53 0C 10 6,-2.5 3,-2.4 -2,-0.2 5,-1.8 -0.031 113.8 -18.8 62.6-152.8 -6.5 6.6 14.2 48 48 A S G > 5S+ 0 0 93 1,-0.3 3,-0.9 3,-0.2 -1,-0.2 0.862 133.4 61.4 -40.2 -58.0 -7.8 7.8 17.6 49 49 A Q G 3 5S+ 0 0 82 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.418 111.8 39.8 -51.2 -13.5 -11.3 6.8 16.8 50 50 A A G X 5S- 0 0 30 -3,-2.4 3,-2.0 3,-0.1 -1,-0.3 -0.394 125.3 -83.7-145.3 58.9 -10.2 3.2 16.5 51 51 A G T < 5S- 0 0 84 -3,-0.9 -3,-0.2 1,-0.3 -2,-0.1 0.587 85.9 -55.3 45.4 36.7 -7.6 2.5 19.2 52 52 A G T 3 S+ 0 0 35 -2,-0.2 3,-1.4 1,-0.2 -1,-0.1 -0.371 91.8 35.7 -87.8 177.9 -3.9 -1.1 5.4 57 57 A N T 3 S- 0 0 16 1,-0.3 -1,-0.2 -2,-0.1 -20,-0.0 0.487 129.8 -72.9 51.8 19.7 -2.6 -0.5 1.9 58 58 A N T 3 S+ 0 0 94 -3,-0.4 -1,-0.3 1,-0.2 2,-0.2 0.923 83.2 171.0 65.3 40.7 -0.7 2.7 3.1 59 59 A Q < - 0 0 22 -3,-1.4 -4,-0.5 22,-0.2 2,-0.4 -0.539 37.7-113.7 -86.1 150.9 -4.0 4.6 3.4 60 60 A g E -D 68 0D 0 8,-2.4 8,-2.1 21,-0.2 2,-0.7 -0.769 24.4-136.0 -83.0 131.0 -4.3 8.1 5.0 61 61 A e E -D 67 0D 3 19,-1.8 18,-4.0 -2,-0.4 19,-0.4 -0.923 27.1-136.5 -87.6 104.8 -6.4 7.9 8.2 62 62 A S > - 0 0 5 4,-2.8 3,-1.9 -2,-0.7 11,-0.1 0.028 26.7 -96.3 -62.6 167.0 -8.8 11.0 7.9 63 63 A Q T 3 S+ 0 0 99 9,-0.5 -1,-0.1 13,-0.4 -15,-0.1 0.748 126.1 54.4 -56.1 -28.6 -9.5 13.3 10.8 64 64 A Y T 3 S- 0 0 156 2,-0.1 -1,-0.3 -16,-0.1 -2,-0.1 0.232 122.5-103.6 -82.7 -8.5 -12.7 11.4 11.5 65 65 A G S < S+ 0 0 0 -3,-1.9 -19,-2.6 1,-0.3 2,-0.3 0.780 78.7 127.2 83.2 36.1 -10.8 8.1 11.7 66 66 A Y B -B 45 0B 99 -21,-0.3 -4,-2.8 7,-0.0 2,-0.3 -0.948 54.3-124.6-116.7 143.4 -11.8 6.5 8.3 67 67 A f E +D 61 0D 3 -23,-1.9 2,-0.3 -2,-0.3 -6,-0.2 -0.707 52.1 99.7 -91.4 141.8 -9.2 5.2 5.8 68 68 A G E -D 60 0D 9 -8,-2.1 -8,-2.4 -2,-0.3 2,-0.3 -0.947 57.1 -93.6 177.9-164.0 -8.9 6.3 2.1 69 69 A F + 0 0 95 -2,-0.3 3,-0.2 -10,-0.2 2,-0.2 -0.979 67.2 63.2-135.2 155.9 -7.1 8.5 -0.4 70 70 A G S >>>S- 0 0 31 -2,-0.3 4,-3.6 1,-0.2 3,-0.9 -0.429 96.9 -57.6 110.7 162.1 -7.8 12.0 -1.8 71 71 A A H 3>5S+ 0 0 51 1,-0.3 4,-2.3 3,-0.2 -1,-0.2 0.785 130.4 57.0 -40.3 -51.1 -8.0 15.5 -0.2 72 72 A E H 345S+ 0 0 148 -3,-0.2 -9,-0.5 1,-0.2 -1,-0.3 0.867 121.7 25.8 -56.1 -39.1 -10.6 14.5 2.3 73 73 A Y H <45S+ 0 0 73 -3,-0.9 6,-0.2 -11,-0.1 -2,-0.2 0.885 131.8 34.7 -91.9 -44.4 -8.4 11.7 3.8 74 74 A g H <5S+ 0 0 10 -4,-3.6 10,-1.7 -14,-0.1 11,-0.3 0.789 108.7 81.1 -82.8 -24.6 -4.9 12.7 3.0 75 75 A G S >< + 0 0 0 19,-1.8 3,-0.5 -2,-0.2 8,-0.2 -0.941 21.0 67.9-176.1-177.4 9.8 12.0 13.9 90 90 A G B > >S-F 96 0F 5 6,-2.5 3,-2.0 -2,-0.3 5,-1.6 -0.218 105.1 -35.9 77.5-172.2 13.1 11.2 15.4 91 91 A S G > 5S+ 0 0 94 1,-0.3 3,-0.7 3,-0.2 -1,-0.2 0.627 134.7 67.1 -54.3 -20.9 14.9 12.9 18.2 92 92 A Q G < 5S+ 0 0 84 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.2 0.843 107.5 37.2 -67.7 -39.0 13.4 16.1 16.8 93 93 A A G X 5S- 0 0 24 -3,-2.0 3,-1.4 3,-0.2 -1,-0.2 -0.480 131.2 -82.8-114.9 52.9 9.9 15.0 17.8 94 94 A G T < 5S- 0 0 23 -3,-0.7 247,-0.3 1,-0.2 -3,-0.2 0.668 86.6 -52.2 52.3 35.7 10.6 13.2 21.1 95 95 A G T 3 S+ 0 0 42 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 -0.589 91.2 20.8 -86.6 147.3 4.3 4.5 11.3 100 100 A N T 3 S- 0 0 62 1,-0.3 -2,-0.0 -2,-0.2 0, 0.0 0.863 129.9 -65.9 65.3 33.8 4.4 1.5 9.0 101 101 A N T 3 S+ 0 0 86 -3,-0.5 24,-2.7 1,-0.2 -1,-0.3 0.373 85.7 160.4 65.7 7.3 8.1 1.1 9.1 102 102 A L < - 0 0 36 -3,-1.3 -4,-0.4 22,-0.2 2,-0.3 -0.062 43.5-103.0 -56.7 152.1 8.8 4.4 7.3 103 103 A k E -G 111 0G 0 8,-3.6 8,-2.1 21,-0.2 2,-0.9 -0.654 18.5-139.7 -82.3 138.1 12.2 5.9 7.6 104 104 A i E -G 110 0G 0 19,-2.2 18,-3.6 -2,-0.3 6,-0.2 -0.868 28.8-139.2-102.2 98.1 12.9 8.9 9.9 105 105 A S > - 0 0 3 4,-2.2 3,-1.4 -2,-0.9 11,-0.1 0.129 26.9 -99.6 -47.4 163.5 15.3 11.1 7.9 106 106 A Q T 3 S+ 0 0 93 13,-0.4 -1,-0.1 9,-0.4 14,-0.1 0.766 125.2 56.2 -56.7 -29.2 18.2 12.8 9.5 107 107 A W T 3 S- 0 0 174 2,-0.1 -1,-0.3 -17,-0.0 -2,-0.1 0.588 121.6-101.5 -85.1 -14.5 16.0 15.9 9.5 108 108 A G S < S+ 0 0 0 -3,-1.4 -19,-1.8 1,-0.3 2,-0.3 0.776 80.1 120.9 97.4 31.0 13.0 14.4 11.5 109 109 A F B -E 88 0E 78 -21,-0.3 -4,-2.2 7,-0.1 -1,-0.3 -0.947 57.9-119.1-123.2 154.0 10.5 13.7 8.6 110 110 A j E +G 104 0G 18 -23,-2.2 -23,-0.4 -2,-0.3 2,-0.3 -0.746 51.9 107.3 -96.6 137.4 9.0 10.3 7.6 111 111 A G E -G 103 0G 10 -8,-2.1 -8,-3.6 -2,-0.3 2,-0.3 -0.916 54.1-105.4-177.9-167.7 9.4 8.7 4.2 112 112 A L + 0 0 116 -2,-0.3 2,-0.2 -10,-0.2 3,-0.2 -0.975 67.2 63.6-150.4 130.6 10.9 6.0 2.1 113 113 A G S >>>S- 0 0 33 -2,-0.3 4,-4.8 1,-0.2 3,-1.3 -0.714 98.1 -60.3 134.7 177.6 13.8 6.3 -0.4 114 114 A S H 3>5S+ 0 0 92 1,-0.3 4,-2.8 -2,-0.2 -1,-0.2 0.843 129.2 60.5 -57.5 -38.6 17.4 7.2 -0.2 115 115 A E H 345S+ 0 0 140 1,-0.2 -9,-0.4 2,-0.2 -1,-0.3 0.715 121.6 21.4 -65.0 -27.1 16.6 10.6 1.2 116 116 A F H <45S+ 0 0 62 -3,-1.3 6,-0.3 -11,-0.1 -2,-0.2 0.813 130.7 42.0-103.9 -39.5 14.9 9.2 4.3 117 117 A k H <5S+ 0 0 8 -4,-4.8 10,-1.1 -14,-0.1 11,-0.5 0.732 104.1 83.1 -84.0 -25.3 16.3 5.7 4.5 118 118 A G S >< >S-I 139 0I 5 6,-1.8 5,-1.8 2,-0.2 3,-1.2 -0.336 101.8 -50.1 95.2-174.3 24.7 -6.8 19.7 134 134 A K G > 5S+ 0 0 91 1,-0.3 3,-0.8 3,-0.2 -1,-0.2 0.727 140.2 62.0 -62.5 -26.3 27.6 -7.5 22.0 135 135 A D G 3 5S+ 0 0 119 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.2 0.659 104.6 44.4 -67.0 -31.9 29.2 -7.0 18.6 136 136 A A G < 5S- 0 0 24 -3,-1.2 -1,-0.2 3,-0.2 -3,-0.2 -0.088 126.9 -86.3-116.7 37.3 27.9 -3.4 18.6 137 137 A G T < 5S- 0 0 76 -3,-0.8 -3,-0.2 1,-0.2 -2,-0.1 0.902 84.9 -61.8 59.7 44.5 28.6 -2.1 22.0 138 138 A G S S+ 0 0 47 1,-0.2 3,-2.2 -18,-0.1 -1,-0.1 -0.441 97.2 38.0 -99.2 163.4 14.9 0.7 16.8 143 143 A N T 3 S- 0 0 38 1,-0.3 -1,-0.2 -2,-0.2 25,-0.1 0.635 124.8 -82.8 63.3 10.8 11.3 -0.4 16.1 144 144 A N T 3 S+ 0 0 114 -3,-0.3 24,-1.5 1,-0.1 -1,-0.3 0.826 80.2 170.0 63.7 30.5 11.9 -3.3 18.5 145 145 A Y < - 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