==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SUGAR BINDING PROTEIN 05-FEB-10 2X52 . COMPND 2 MOLECULE: AGGLUTININ ISOLECTIN 3; . SOURCE 2 ORGANISM_SCIENTIFIC: TRITICUM AESTIVUM; . AUTHOR D.SCHWEFEL,C.MAIERHOFER,V.WITTMANN,K.DIEDERICHS,W.WELTE . 341 2 32 32 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15462.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 205 60.1 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 . 72 21.1 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 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 66 19.4 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 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 . 24 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 . 1 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 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 0 111 0, 0.0 2,-0.2 0, 0.0 6,-0.1 0.000 360.0 360.0 360.0 -44.1 36.8 5.5 4.1 2 2 A R - 0 0 76 4,-0.2 2,-0.2 21,-0.1 21,-0.2 -0.620 360.0-144.7-104.2 163.7 38.9 8.6 4.4 3 3 A a > + 0 0 0 19,-1.1 3,-1.1 -2,-0.2 4,-0.3 -0.689 61.1 13.7-114.7 175.2 38.1 12.3 3.6 4 4 A G B > >S-A 10 0A 3 6,-3.2 5,-2.1 3,-0.3 3,-1.7 -0.220 128.0 -13.7 60.9-143.7 40.3 15.1 2.2 5 5 A E T 3 5S+ 0 0 153 1,-0.3 3,-0.5 3,-0.2 -1,-0.2 0.684 138.2 56.5 -69.7 -19.3 43.7 14.2 0.7 6 6 A Q T < 5S+ 0 0 65 -3,-1.1 -1,-0.3 1,-0.2 -4,-0.2 0.559 114.7 39.3 -83.5 -10.6 43.6 10.7 2.3 7 7 A G T X 5S- 0 0 9 -3,-1.7 3,-1.8 -4,-0.3 -3,-0.3 -0.279 122.8 -86.5-138.9 51.6 40.3 10.0 0.4 8 8 A S T 3 5S- 0 0 115 -3,-0.5 -3,-0.2 1,-0.3 -4,-0.1 0.844 90.4 -53.5 50.5 44.1 40.5 11.5 -3.1 9 9 A G T 3 - 0 0 0 4,-0.4 3,-0.6 -2,-0.3 169,-0.1 -0.400 33.4-106.9 -78.8 153.2 32.1 14.9 5.1 13 13 A P G > S+ 0 0 24 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.406 95.2 13.8 -73.6 157.5 28.3 15.0 5.4 14 14 A N G 3 S- 0 0 68 1,-0.3 3,-0.1 212,-0.1 -2,-0.0 0.782 129.0 -63.9 48.9 42.6 26.5 17.9 7.1 15 15 A N G < S+ 0 0 1 -3,-0.6 24,-2.2 1,-0.2 -1,-0.3 0.580 85.0 163.0 60.2 12.3 29.6 20.2 7.2 16 16 A L < - 0 0 27 -3,-2.2 -4,-0.4 22,-0.2 2,-0.3 -0.287 42.2-107.5 -54.0 145.6 31.5 17.8 9.5 17 17 A c E -C 25 0C 0 8,-2.6 8,-2.3 21,-0.2 2,-0.7 -0.621 16.4-137.5 -85.8 137.3 35.2 18.7 9.5 18 18 A a E -CD 24 37C 0 19,-2.2 18,-3.5 -2,-0.3 19,-0.5 -0.854 29.7-137.9 -90.2 113.5 37.8 16.6 7.8 19 19 A S > - 0 0 3 4,-2.8 3,-2.4 -2,-0.7 11,-0.2 -0.110 27.1 -98.3 -65.8 167.3 40.7 16.4 10.1 20 20 A Q T 3 S+ 0 0 75 13,-0.4 -1,-0.1 9,-0.4 14,-0.1 0.705 127.5 55.1 -55.4 -20.7 44.4 16.6 9.2 21 21 A Y T 3 S- 0 0 144 2,-0.1 -1,-0.3 -16,-0.0 -2,-0.1 0.333 121.7-105.5 -97.9 4.1 44.3 12.8 9.3 22 22 A G S < S+ 0 0 0 -3,-2.4 -19,-1.1 1,-0.3 2,-0.3 0.902 76.7 123.1 74.8 44.9 41.4 12.4 6.9 23 23 A Y - 0 0 115 -21,-0.2 -4,-2.8 -4,-0.1 2,-0.4 -0.958 58.9-113.8-132.1 154.5 38.6 11.5 9.2 24 24 A b E +C 18 0C 39 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.743 55.0 107.1 -94.1 130.8 35.2 13.1 9.7 25 25 A G E -C 17 0C 0 -8,-2.3 -8,-2.6 -2,-0.4 2,-0.3 -0.911 53.0 -99.8-168.8-161.3 34.2 14.8 13.0 26 26 A M B +E 326 0D 5 300,-1.9 300,-1.6 -2,-0.3 3,-0.2 -0.942 68.2 42.2-140.5 155.0 33.5 17.9 15.0 27 27 A G S >>>S- 0 0 5 -2,-0.3 4,-3.4 298,-0.3 3,-2.0 -0.283 102.2 -44.3 94.3 175.9 35.6 19.9 17.5 28 28 A G H 3>5S+ 0 0 19 296,-0.4 4,-1.6 1,-0.3 -1,-0.2 0.807 128.1 60.1 -51.5 -43.6 39.2 21.0 17.6 29 29 A D H 345S+ 0 0 109 -3,-0.2 -9,-0.4 1,-0.2 -1,-0.3 0.682 124.4 21.0 -62.0 -17.8 40.8 17.7 16.5 30 30 A Y H <45S+ 0 0 26 -3,-2.0 -2,-0.2 -11,-0.2 6,-0.2 0.753 133.4 34.1-116.5 -51.1 38.8 18.0 13.3 31 31 A c H <5S+ 0 0 0 -4,-3.4 10,-2.7 -14,-0.1 11,-0.6 0.612 110.8 69.0 -83.8 -16.0 37.8 21.6 12.7 32 32 A G S >< >S-G 53 0F 9 6,-2.4 5,-2.9 -2,-0.2 3,-2.2 -0.036 112.8 -20.5 61.4-158.0 37.8 33.4 -5.4 48 48 A S G > 5S+ 0 0 87 1,-0.3 3,-1.1 3,-0.2 -1,-0.2 0.829 134.1 62.2 -53.1 -38.0 40.1 36.2 -6.8 49 49 A Q G 3 5S+ 0 0 86 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.652 113.9 34.7 -62.3 -18.3 41.9 36.4 -3.4 50 50 A A G X 5S- 0 0 33 -3,-2.2 3,-1.3 -4,-0.3 -1,-0.3 -0.208 125.8 -84.5-136.9 43.5 43.1 32.8 -3.9 51 51 A G T < 5S- 0 0 83 -3,-1.1 -3,-0.2 1,-0.3 -2,-0.1 0.656 85.3 -60.3 67.0 18.7 43.7 32.2 -7.6 52 52 A G T 3 - 0 0 7 4,-0.3 3,-0.6 -2,-0.3 130,-0.1 -0.540 32.6-128.8 -72.8 135.5 35.0 26.5 -1.8 56 56 A P G > S+ 0 0 27 0, 0.0 3,-1.4 0, 0.0 -12,-0.1 -0.338 89.9 35.5 -72.1 166.7 34.7 22.8 -0.9 57 57 A N G 3 S- 0 0 2 1,-0.3 -42,-0.1 126,-0.1 -2,-0.0 0.635 126.5 -80.3 65.6 15.6 31.3 21.5 0.6 58 58 A N G < S+ 0 0 12 -3,-0.6 -1,-0.3 1,-0.2 2,-0.1 0.835 82.0 162.2 57.3 35.2 29.4 24.0 -1.7 59 59 A H < - 0 0 9 -3,-1.4 2,-0.3 22,-0.1 -4,-0.3 -0.424 43.1-100.1 -75.6 159.6 30.1 26.8 0.7 60 60 A g E -H 68 0G 0 8,-2.6 8,-2.0 21,-0.2 2,-0.8 -0.660 23.2-135.8 -82.4 136.7 29.8 30.4 -0.5 61 61 A e E -HI 67 80G 3 19,-2.5 18,-3.9 -2,-0.3 19,-0.8 -0.833 27.2-143.2 -90.6 107.6 32.8 32.5 -1.5 62 62 A S > - 0 0 5 4,-2.3 3,-1.8 -2,-0.8 11,-0.2 -0.090 27.8 -98.9 -62.5 167.7 32.4 35.9 0.1 63 63 A Q T 3 S+ 0 0 85 13,-0.5 -1,-0.1 9,-0.5 14,-0.1 0.708 126.6 53.3 -58.5 -22.4 33.4 39.1 -1.6 64 64 A Y T 3 S- 0 0 147 2,-0.1 -1,-0.3 -16,-0.0 -18,-0.1 0.422 121.7-106.5 -96.1 -1.8 36.6 39.0 0.5 65 65 A G S < S+ 0 0 0 -3,-1.8 -19,-2.2 1,-0.3 2,-0.4 0.806 74.9 129.0 81.5 34.9 37.5 35.5 -0.6 66 66 A H B -F 45 0E 63 -21,-0.2 -4,-2.3 7,-0.1 2,-0.3 -0.950 55.6-120.4-119.5 143.8 36.6 33.4 2.5 67 67 A f E +H 61 0G 6 -23,-2.2 2,-0.3 -2,-0.4 -6,-0.2 -0.633 57.4 94.1 -87.6 133.4 34.4 30.3 2.6 68 68 A G E -H 60 0G 0 -8,-2.0 -8,-2.6 -2,-0.3 2,-0.3 -0.962 58.0 -90.9 179.2-162.1 31.2 30.2 4.7 69 69 A F B +J 283 0H 5 214,-1.4 214,-1.4 -2,-0.3 3,-0.2 -0.923 64.3 62.1-136.3 162.7 27.4 30.7 4.8 70 70 A G S >>>S- 0 0 12 -2,-0.3 4,-3.1 212,-0.2 3,-1.5 -0.385 97.2 -57.3 107.7 170.2 25.0 33.5 5.7 71 71 A A H 3>5S+ 0 0 31 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.838 131.8 59.7 -53.4 -39.2 24.3 36.9 4.1 72 72 A E H 345S+ 0 0 98 -3,-0.2 -9,-0.5 1,-0.2 -1,-0.3 0.742 119.4 27.5 -60.7 -27.1 28.0 37.9 4.6 73 73 A Y H <45S+ 0 0 8 -3,-1.5 6,-0.2 -11,-0.2 -2,-0.2 0.818 131.5 32.1-104.7 -45.9 29.2 35.0 2.4 74 74 A g H <5S+ 0 0 6 -4,-3.1 10,-3.0 -14,-0.1 11,-0.5 0.640 112.0 67.8 -90.9 -17.4 26.3 34.3 -0.0 75 75 A G S >< + 0 0 0 19,-1.7 3,-0.5 -2,-0.1 4,-0.2 -0.955 29.2 36.2-163.4 173.8 25.5 31.1 -18.2 90 90 A G B > >S-L 96 0J 2 6,-3.2 5,-2.8 -2,-0.3 3,-1.9 -0.172 109.6 -22.0 71.5-158.7 25.4 29.5 -21.7 91 91 A S G > 5S+ 0 0 87 1,-0.3 3,-1.0 3,-0.2 -1,-0.2 0.813 133.1 61.7 -59.8 -32.1 24.4 31.1 -25.0 92 92 A Q G < 5S+ 0 0 101 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.734 114.4 35.0 -64.1 -23.3 22.5 33.9 -23.1 93 93 A A G X 5S- 0 0 33 -3,-1.9 3,-1.1 -4,-0.2 -1,-0.3 -0.335 131.1 -78.3-131.6 51.2 25.8 34.9 -21.5 94 94 A G T < 5S- 0 0 82 -3,-1.0 -3,-0.2 1,-0.2 -2,-0.1 0.724 85.4 -62.8 63.7 27.6 28.5 34.3 -24.1 95 95 A G T 3 S+ 0 0 61 0, 0.0 3,-2.5 0, 0.0 -1,-0.1 -0.280 89.2 24.2 -76.6 170.6 31.2 26.3 -11.8 100 100 A N T 3 S- 0 0 20 1,-0.3 0, 0.0 24,-0.1 0, 0.0 0.725 128.9 -67.8 46.8 36.1 31.2 23.1 -9.7 101 101 A N T 3 S+ 0 0 23 -3,-0.5 24,-2.5 1,-0.2 -1,-0.3 0.601 86.4 162.0 62.3 14.9 29.5 21.0 -12.5 102 102 A L < - 0 0 19 -3,-2.5 -4,-0.4 22,-0.2 2,-0.3 -0.304 42.0-108.0 -62.3 148.5 26.2 23.0 -12.0 103 103 A k E -M 111 0K 0 8,-2.2 8,-1.6 21,-0.2 2,-0.7 -0.605 17.4-138.4 -82.4 139.8 23.8 22.7 -14.9 104 104 A i E -M 110 0K 0 19,-2.2 18,-3.6 -2,-0.3 19,-0.5 -0.887 29.5-139.7 -96.9 110.5 23.2 25.6 -17.3 105 105 A S > - 0 0 4 4,-2.6 3,-2.1 -2,-0.7 11,-0.2 -0.046 26.2 -98.4 -67.4 167.8 19.4 25.7 -17.9 106 106 A Q T 3 S+ 0 0 91 9,-0.5 -1,-0.1 13,-0.4 14,-0.1 0.754 127.5 52.5 -51.9 -28.9 17.6 26.4 -21.2 107 107 A W T 3 S- 0 0 171 2,-0.1 -1,-0.3 -16,-0.0 -18,-0.1 0.446 122.7-105.3 -89.7 -6.6 17.2 30.0 -19.9 108 108 A G S < S+ 0 0 0 -3,-2.1 -19,-1.7 1,-0.3 2,-0.3 0.905 75.6 126.1 81.5 46.2 20.9 30.4 -19.1 109 109 A Y B -K 88 0I 71 -21,-0.3 -4,-2.6 7,-0.1 2,-0.3 -0.988 56.4-119.9-132.6 144.8 21.1 30.2 -15.3 110 110 A j E +M 104 0K 7 -23,-2.6 -23,-0.4 -2,-0.3 2,-0.3 -0.632 55.3 107.2 -85.6 139.6 23.2 27.9 -13.1 111 111 A G E -M 103 0K 0 -8,-1.6 -8,-2.2 -2,-0.3 2,-0.3 -0.968 55.9-100.2 178.5-173.3 21.5 25.5 -10.7 112 112 A L B +N 240 0L 5 128,-1.5 128,-1.2 -2,-0.3 2,-0.2 -0.982 67.2 61.4-136.6 146.5 20.7 21.9 -10.0 113 113 A G S >> S- 0 0 6 -2,-0.3 4,-3.3 126,-0.2 3,-1.5 -0.456 96.8 -62.0 119.5 165.4 17.5 20.0 -10.5 114 114 A S H 3> S+ 0 0 78 1,-0.3 4,-1.9 2,-0.2 -1,-0.1 0.813 128.8 60.5 -54.4 -36.4 15.3 19.0 -13.4 115 115 A E H 34 S+ 0 0 83 1,-0.2 -9,-0.5 2,-0.2 -1,-0.3 0.832 120.4 26.7 -59.1 -32.8 14.6 22.7 -14.3 116 116 A F H <4 S+ 0 0 8 -3,-1.5 -2,-0.2 -11,-0.2 6,-0.2 0.843 130.1 37.3 -97.7 -42.3 18.3 23.2 -14.8 117 117 A k H < S+ 0 0 10 -4,-3.3 10,-2.8 -14,-0.1 11,-0.9 0.538 107.2 74.0 -92.1 -10.8 19.7 19.8 -15.8 118 118 A G S >< S- 0 0 9 -4,-1.9 3,-2.3 -5,-0.4 10,-0.2 0.316 94.0 -4.3 -85.4-147.1 16.8 18.6 -17.9 119 119 A E T 3 S+ 0 0 60 1,-0.3 -13,-0.4 8,-0.1 -1,-0.2 -0.139 132.0 15.8 -51.5 129.1 15.6 19.5 -21.4 120 120 A G T 3 S+ 0 0 48 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.401 82.7 160.1 88.4 -0.3 17.6 22.4 -23.0 121 121 A l < - 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0 0 17 4,-0.4 3,-0.5 -2,-0.3 2,-0.1 -0.298 31.7-114.2 -70.3 156.0 31.1 16.8 -24.6 142 142 A T G > S+ 0 0 62 1,-0.2 3,-2.4 -18,-0.1 -1,-0.1 -0.329 97.5 32.2 -76.9 171.8 30.8 20.1 -22.7 143 143 A N G 3 S- 0 0 38 1,-0.3 -1,-0.2 -2,-0.1 3,-0.1 0.679 126.6 -80.0 53.1 21.4 32.9 20.9 -19.6 144 144 A N G < S+ 0 0 112 -3,-0.5 24,-1.8 1,-0.2 -1,-0.3 0.794 80.6 169.9 53.0 30.3 35.8 18.8 -21.2 145 145 A Y < - 0 0 11 -3,-2.4 -4,-0.4 22,-0.2 2,-0.3 -0.355 39.0-100.8 -64.2 151.1 33.9 15.7 -20.0 146 146 A o E -P 154 0N 2 8,-2.1 8,-2.2 21,-0.2 2,-0.7 -0.573 24.4-142.0 -76.4 138.1 35.2 12.4 -21.3 147 147 A m E -PQ 153 166N 0 19,-2.2 18,-3.1 -2,-0.3 19,-0.6 -0.919 24.0-138.6 -99.4 113.9 33.3 10.7 -24.1 148 148 A S > - 0 0 4 4,-2.8 3,-2.1 -2,-0.7 11,-0.2 -0.163 25.0-104.8 -67.5 163.1 33.4 7.0 -23.5 149 149 A K T 3 S+ 0 0 102 13,-0.4 -1,-0.1 9,-0.4 14,-0.1 0.713 124.0 60.5 -57.5 -20.5 33.9 4.3 -26.2 150 150 A W T 3 S- 0 0 194 2,-0.1 -1,-0.3 -17,-0.0 9,-0.1 0.546 121.1-107.8 -85.9 -11.5 30.2 3.8 -25.9 151 151 A G S < S+ 0 0 9 -3,-2.1 -19,-1.7 1,-0.3 2,-0.3 0.773 76.8 121.2 89.4 29.9 29.4 7.4 -26.9 152 152 A S - 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