==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LECTIN 20-DEC-02 1O9V . COMPND 2 MOLECULE: F17-AG LECTIN DOMAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR L.BUTS,E.DE GENST,R.LORIS,S.OSCARSON,M.LAHMANN,J.MESSENS, . 168 4 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7740.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 107 63.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 39.9 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 . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.2 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 . 1 0.6 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 . 12 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 5.4 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+4), 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 . 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 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 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 0 3 1 2 1 1 1 2 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 1 0 1 0 0 1 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 A 0 0 78 0, 0.0 44,-1.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 164.2 49.2 42.3 22.2 2 2 A V E +A 44 0A 20 42,-0.2 2,-0.3 151,-0.0 42,-0.2 -0.993 360.0 178.0-147.1 143.5 46.0 40.2 22.0 3 3 A S E -A 43 0A 64 40,-1.9 40,-2.7 -2,-0.3 2,-0.5 -0.987 31.6-118.2-142.7 145.5 43.4 39.2 24.6 4 4 A F E +A 42 0A 51 -2,-0.3 38,-0.2 38,-0.2 154,-0.1 -0.768 39.1 160.6 -84.8 125.9 40.2 37.2 24.3 5 5 A I + 0 0 79 36,-2.7 37,-0.2 -2,-0.5 -1,-0.1 0.389 47.1 71.9-127.3 1.8 37.2 39.4 25.2 6 6 A G S S- 0 0 18 35,-1.6 2,-0.4 1,-0.1 35,-0.1 0.060 84.1 -80.4 -98.0-149.5 34.1 37.6 23.8 7 7 A S - 0 0 69 1,-0.1 -1,-0.1 154,-0.1 154,-0.1 -0.918 18.1-139.3-123.0 148.4 32.2 34.5 24.7 8 8 A T S S+ 0 0 56 -2,-0.4 153,-3.5 1,-0.2 2,-0.5 0.825 91.4 46.5 -73.0 -34.4 32.9 30.9 23.9 9 9 A E E S-h 161 0B 114 151,-0.2 2,-0.4 153,-0.0 153,-0.2 -0.954 70.4-178.9-117.5 124.9 29.4 29.8 23.1 10 10 A N E -h 162 0B 9 151,-1.8 153,-2.5 -2,-0.5 2,-0.4 -0.962 18.6-139.4-130.2 136.6 27.2 32.0 20.8 11 11 A D E -h 163 0B 76 -2,-0.4 2,-0.5 151,-0.2 153,-0.2 -0.796 15.0-141.7 -98.9 137.9 23.6 31.6 19.6 12 12 A V E -h 164 0B 0 151,-2.9 153,-2.2 -2,-0.4 24,-0.2 -0.845 63.2 -1.3-101.7 122.1 22.6 32.4 16.0 13 13 A G S S- 0 0 10 22,-2.6 21,-0.2 -2,-0.5 2,-0.2 0.099 98.5 -57.6 85.1 160.5 19.3 34.2 15.3 14 14 A P > - 0 0 71 0, 0.0 3,-1.5 0, 0.0 -2,-0.1 -0.486 68.0 -91.5 -75.5 145.0 16.6 35.3 17.8 15 15 A S T 3 S- 0 0 89 1,-0.3 152,-0.1 -2,-0.2 -2,-0.1 -0.283 104.7 -5.0 -57.5 126.6 15.2 32.5 20.0 16 16 A L T 3 S+ 0 0 69 150,-1.5 -1,-0.3 1,-0.2 151,-0.2 0.867 88.2 173.1 58.5 36.7 12.1 30.9 18.4 17 17 A G E < -l 167 0C 13 -3,-1.5 151,-2.6 149,-0.8 2,-0.4 -0.471 21.2-143.1 -72.6 153.5 12.0 33.3 15.5 18 18 A S E -l 168 0C 74 149,-0.2 2,-0.4 -2,-0.1 151,-0.2 -0.965 15.5-171.2-117.8 137.3 9.4 32.5 12.7 19 19 A Y E -l 169 0C 25 149,-2.2 151,-2.8 -2,-0.4 2,-0.2 -0.995 8.5-149.8-134.2 134.2 10.1 33.1 9.0 20 20 A S E l 170 0C 88 -2,-0.4 151,-0.1 149,-0.2 149,-0.0 -0.683 360.0 360.0-101.8 154.3 7.7 32.8 6.1 21 21 A R 0 0 100 149,-0.9 150,-0.1 -2,-0.2 -1,-0.1 0.577 360.0 360.0 -76.0 360.0 8.4 31.8 2.5 22 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 23 27 A N 0 0 145 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.0 10.1 22.6 -6.7 24 28 A L + 0 0 96 2,-0.1 102,-0.1 102,-0.1 2,-0.1 -0.473 360.0 52.6 -75.4 146.1 12.3 21.6 -3.8 25 29 A P - 0 0 71 0, 0.0 2,-0.5 0, 0.0 101,-0.2 0.545 69.0-170.0 -80.0 162.2 14.5 22.8 -2.4 26 30 A F E -B 125 0A 43 99,-1.7 99,-2.7 -2,-0.1 2,-0.5 -0.976 11.3-145.6-118.8 125.2 13.0 26.2 -1.5 27 31 A V E B 124 0A 90 -2,-0.5 97,-0.2 97,-0.2 51,-0.0 -0.817 360.0 360.0 -97.0 127.8 15.3 29.0 -0.1 28 32 A Y 0 0 39 95,-2.8 3,-0.2 -2,-0.5 -1,-0.2 0.856 360.0 360.0 -86.4 360.0 13.9 31.4 2.5 29 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 30 34 A T > 0 0 31 0, 0.0 3,-2.4 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 16.2 15.8 35.8 5.6 31 35 A R T 3 - 0 0 68 1,-0.3 3,-0.2 -3,-0.2 90,-0.1 -0.191 360.0 -24.3 46.1-120.2 18.7 38.3 4.9 32 36 A N T 3 S+ 0 0 73 1,-0.2 -1,-0.3 88,-0.1 3,-0.1 0.276 108.4 104.1-106.2 13.8 20.6 38.8 8.2 33 37 A K S < S+ 0 0 149 -3,-2.4 2,-1.6 1,-0.2 -1,-0.2 0.901 75.1 56.1 -60.0 -43.1 17.9 37.9 10.7 34 38 A I S S+ 0 0 1 87,-0.4 87,-2.4 -4,-0.3 2,-0.3 -0.654 95.1 102.0 -94.3 81.7 19.2 34.5 11.5 35 39 A G E - C 0 120A 14 -2,-1.6 -22,-2.6 85,-0.2 2,-0.4 -0.949 60.3-135.8-153.7 172.5 22.7 35.5 12.7 36 40 A Y E + C 0 119A 44 83,-2.4 83,-2.5 -2,-0.3 2,-0.4 -0.996 26.1 175.0-133.1 131.1 25.2 36.3 15.3 37 41 A Q E + C 0 118A 95 -2,-0.4 2,-0.3 81,-0.2 81,-0.2 -0.998 8.0 166.2-138.6 137.6 27.4 39.4 15.1 38 42 A N E - C 0 117A 38 79,-2.4 79,-2.2 -2,-0.4 3,-0.2 -0.888 19.5-164.7-152.0 116.0 29.9 40.7 17.7 39 43 A A E S+ 0 0 42 -2,-0.3 2,-0.5 77,-0.3 3,-0.2 0.663 83.3 58.9 -71.9 -15.6 32.5 43.4 16.8 40 44 A N E + 0 0 77 1,-0.2 76,-0.2 74,-0.1 -1,-0.2 -0.737 52.6 121.7-125.4 82.2 34.5 42.6 19.9 41 45 A V E S+ 0 0 4 74,-2.6 -36,-2.7 -2,-0.5 -35,-1.6 0.729 82.6 22.1-107.4 -33.8 35.7 39.1 20.3 42 46 A W E -AC 4 115A 1 73,-2.2 73,-3.1 -38,-0.2 2,-0.5 -0.986 68.6-140.7-132.5 146.6 39.4 39.8 20.6 43 47 A H E -AC 3 114A 77 -40,-2.7 -40,-1.9 -2,-0.4 2,-0.3 -0.902 28.5-178.1-103.1 132.3 41.2 43.0 21.6 44 48 A I E +AC 2 113A 0 69,-1.9 69,-2.4 -2,-0.5 2,-0.3 -0.946 5.8 166.0-132.6 150.2 44.3 43.6 19.6 45 49 A S E > + C 0 112A 15 -44,-1.9 3,-1.0 -2,-0.3 67,-0.2 -0.967 44.6 35.4-153.7 171.9 47.0 46.3 19.6 46 50 A K T 3 S- 0 0 129 65,-2.3 63,-0.3 -2,-0.3 -1,-0.2 0.893 125.6 -39.5 45.4 66.1 50.4 47.4 18.4 47 51 A G T 3 S+ 0 0 27 61,-2.1 -1,-0.2 64,-0.2 62,-0.2 0.561 85.3 161.5 66.5 12.5 50.7 45.9 14.9 48 52 A F < - 0 0 13 -3,-1.0 59,-2.2 60,-0.3 2,-0.5 -0.438 26.5-151.4 -64.1 132.5 49.0 42.6 15.7 49 53 A a E +I 106 0B 2 99,-0.5 99,-1.9 57,-0.2 2,-0.4 -0.952 23.2 165.6-111.8 129.0 47.8 41.1 12.4 50 54 A V E +IJ 105 147B 1 55,-3.2 55,-2.0 -2,-0.5 2,-0.2 -0.994 17.6 168.7-154.6 140.7 44.8 38.8 12.3 51 55 A G E - J 0 146B 0 95,-2.3 95,-2.9 -2,-0.4 2,-0.4 -0.569 31.5-106.4-124.3-167.1 42.2 37.1 10.1 52 56 A L E -IJ 102 145B 0 50,-2.0 49,-2.5 93,-0.2 50,-1.3 -0.986 15.6-164.3-134.4 141.5 39.6 34.4 10.7 53 57 A D E -IJ 100 144B 16 91,-2.7 91,-2.5 -2,-0.4 2,-0.3 -0.904 16.2-161.0-113.5 150.7 39.0 30.7 9.8 54 58 A G E -IJ 99 143B 0 45,-2.8 45,-2.7 -2,-0.3 2,-0.3 -0.943 8.1-169.3-132.1 155.8 35.6 29.0 10.0 55 59 A K E - J 0 142B 49 87,-2.5 87,-2.2 -2,-0.3 2,-0.5 -0.989 9.1-155.8-145.9 131.8 34.4 25.5 10.2 56 60 A V E - J 0 141B 0 39,-0.4 85,-0.3 41,-0.3 84,-0.1 -0.929 4.1-171.7-108.6 131.8 30.9 23.9 9.9 57 61 A D + 0 0 78 83,-2.5 84,-0.2 -2,-0.5 -1,-0.1 0.527 53.4 105.4 -96.5 -12.3 30.3 20.5 11.5 58 62 A L S S- 0 0 15 82,-0.9 14,-0.1 1,-0.1 -2,-0.1 -0.418 82.6 -96.7 -70.2 146.3 26.9 19.9 10.1 59 63 A P - 0 0 76 0, 0.0 12,-3.0 0, 0.0 2,-0.6 -0.293 32.4-121.9 -64.6 143.8 26.6 17.3 7.3 60 64 A V E +D 70 0A 58 10,-0.2 10,-0.2 1,-0.1 3,-0.1 -0.781 32.5 174.5 -87.0 126.3 26.6 18.6 3.8 61 65 A V E - 0 0 76 8,-2.8 2,-0.3 -2,-0.6 9,-0.2 0.374 60.8 -38.4-115.0 6.2 23.4 17.4 2.0 62 66 A G E -D 69 0A 30 7,-0.9 7,-2.9 2,-0.0 2,-0.3 -0.959 59.8-115.2 162.6-169.2 23.7 19.2 -1.3 63 67 A S E -D 68 0A 83 5,-0.3 2,-0.3 -2,-0.3 5,-0.2 -0.958 8.7-160.3-154.1 165.1 24.8 22.5 -2.8 64 68 A L E > S-D 67 0A 36 3,-2.2 3,-2.6 -2,-0.3 -2,-0.0 -0.947 78.3 -14.6-151.1 127.5 23.5 25.6 -4.6 65 69 A D T 3 S- 0 0 172 -2,-0.3 3,-0.1 1,-0.3 0, 0.0 0.711 129.0 -46.7 46.4 37.8 25.7 28.0 -6.6 66 70 A G T 3 S+ 0 0 68 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.319 118.1 103.4 94.2 -7.0 29.0 26.8 -5.2 67 71 A Q E < S-D 64 0A 25 -3,-2.6 -3,-2.2 27,-0.1 -1,-0.3 -0.881 72.0-113.4-113.4 138.4 27.9 26.8 -1.6 68 72 A S E -D 63 0A 11 25,-1.2 2,-0.6 -2,-0.4 12,-0.4 -0.274 13.6-139.1 -66.7 148.6 27.0 23.7 0.5 69 73 A I E -D 62 0A 13 -7,-2.9 -8,-2.8 10,-0.1 -7,-0.9 -0.966 25.7-150.1-101.2 124.4 23.4 23.1 1.9 70 74 A Y E -DE 60 78A 0 8,-3.0 8,-2.3 -2,-0.6 2,-0.3 -0.821 12.3-123.8 -97.8 137.3 24.0 21.9 5.4 71 75 A G E + E 0 77A 8 -12,-3.0 6,-0.2 -2,-0.4 3,-0.1 -0.568 36.3 163.3 -85.0 140.4 21.5 19.5 6.9 72 76 A L S S- 0 0 31 4,-2.2 2,-0.3 1,-0.6 5,-0.2 0.694 74.0 -18.4-111.8 -47.8 19.5 20.1 10.1 73 77 A T S S- 0 0 61 3,-2.3 -1,-0.6 62,-0.0 53,-0.1 -0.860 80.9 -82.6-147.4 179.4 16.7 17.6 9.8 74 78 A E S S+ 0 0 84 -2,-0.3 3,-0.1 1,-0.2 -3,-0.0 0.825 129.5 34.3 -59.7 -31.7 15.1 15.7 6.9 75 79 A E S S+ 0 0 65 51,-0.2 51,-3.3 1,-0.1 52,-1.0 0.723 114.4 56.0 -96.8 -25.4 13.0 18.7 6.1 76 80 A V E + F 0 125A 0 49,-0.2 -3,-2.3 50,-0.2 -4,-2.2 -0.947 52.2 167.7-125.1 135.9 15.3 21.6 6.8 77 81 A G E -EF 71 124A 0 47,-3.1 47,-2.6 -2,-0.4 2,-0.3 -0.728 20.0-133.1-126.3 179.5 18.7 22.7 5.6 78 82 A L E -EF 70 123A 0 -8,-2.3 -8,-3.0 45,-0.2 2,-0.4 -0.995 9.1-150.3-141.7 143.6 20.9 25.8 5.8 79 83 A L E - F 0 122A 14 43,-2.4 43,-2.1 -2,-0.3 2,-0.4 -0.906 36.5-159.8-103.0 140.0 23.1 28.0 3.6 80 84 A I E - F 0 121A 0 -2,-0.4 13,-2.8 -12,-0.4 2,-0.4 -0.942 20.2-172.7-131.3 145.0 25.8 29.4 5.9 81 85 A W E -GF 92 120A 39 39,-2.7 39,-2.5 -2,-0.4 2,-0.3 -0.986 4.5-178.4-131.5 141.3 28.2 32.3 5.9 82 86 A M E +GF 91 119A 0 9,-2.1 9,-2.9 -2,-0.4 2,-0.3 -0.980 27.0 104.5-135.2 150.0 31.0 33.1 8.3 83 87 A G E - F 0 118A 0 35,-2.1 35,-2.1 -2,-0.3 19,-0.2 -0.971 60.1 -19.9 175.2-162.8 33.3 36.1 8.3 84 88 A D S S- 0 0 21 17,-0.5 33,-0.2 5,-0.4 5,-0.2 -0.057 80.3 -80.2 -64.5 173.1 34.4 39.5 9.7 85 89 A T S S+ 0 0 24 32,-0.1 2,-0.2 31,-0.1 32,-0.1 0.884 107.8 76.2 -46.6 -55.7 32.0 41.6 11.7 86 90 A K S > S- 0 0 117 1,-0.1 3,-2.2 32,-0.1 4,-0.2 -0.390 79.1-135.0 -65.9 127.4 29.9 43.2 9.0 87 91 A Y G > S+ 0 0 40 1,-0.3 3,-1.9 -2,-0.2 -1,-0.1 0.839 100.3 62.9 -53.4 -35.6 27.4 40.8 7.5 88 92 A S G 3 S+ 0 0 109 1,-0.3 -1,-0.3 -5,-0.0 -2,-0.1 0.677 96.0 61.6 -66.8 -13.5 28.2 41.8 3.9 89 93 A R G < S+ 0 0 134 -3,-2.2 -5,-0.4 -5,-0.2 -1,-0.3 0.365 78.0 132.2 -91.4 5.4 31.7 40.5 4.3 90 94 A G < - 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