==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SUGAR BINDING PROTEIN 09-JAN-06 2FMD . COMPND 2 MOLECULE: LECTIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOWRINGIA MILDBRAEDII; . AUTHOR L.BUTS,A.GARCIA-PINO,L.WYNS,R.LORIS . 232 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9622.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 148 63.8 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 . 96 41.4 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 . 2 0.9 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 . 1 0.4 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 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 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 . 2 3 0 1 3 3 2 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 1 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 74 0, 0.0 57,-0.3 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 157.3 12.2 3.2 -8.1 2 2 A N + 0 0 112 1,-0.2 229,-3.1 228,-0.1 2,-0.3 0.774 360.0 8.1 -72.6 -24.9 8.9 4.7 -9.2 3 3 A S E +A 230 0A 82 227,-0.3 2,-0.3 2,-0.0 227,-0.2 -0.985 68.5 176.8-153.9 147.5 7.6 4.1 -5.7 4 4 A V E +A 229 0A 44 225,-2.5 225,-2.4 -2,-0.3 2,-0.3 -0.977 1.8 173.4-155.3 140.7 9.0 2.9 -2.5 5 5 A C E +A 228 0A 98 -2,-0.3 2,-0.3 223,-0.2 223,-0.2 -0.996 1.8 173.1-149.0 145.1 7.7 2.4 1.1 6 6 A F E -A 227 0A 18 221,-2.0 221,-2.6 -2,-0.3 2,-0.4 -0.989 12.6-155.4-151.6 151.5 9.1 0.9 4.2 7 7 A T E -A 226 0A 102 -2,-0.3 2,-0.5 219,-0.2 219,-0.3 -0.996 5.1-169.3-137.8 131.5 8.1 0.6 7.8 8 8 A F E +A 225 0A 10 217,-2.9 217,-2.6 -2,-0.4 3,-0.1 -0.981 8.1 176.2-116.9 115.2 10.1 0.1 11.0 9 9 A T S S- 0 0 107 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.688 79.0 -17.9 -88.4 -22.9 8.0 -0.7 14.1 10 10 A D S S- 0 0 75 -3,-0.1 -1,-0.3 215,-0.1 2,-0.3 -0.929 71.3-119.3-164.3-179.7 11.2 -1.0 16.0 11 11 A F - 0 0 0 19,-2.0 2,-0.3 -2,-0.3 -3,-0.0 -0.889 11.5-151.5-134.0 162.9 15.0 -1.5 15.4 12 12 A E > - 0 0 114 -2,-0.3 3,-2.2 17,-0.0 16,-0.1 -0.889 41.7 -77.3-130.6 161.8 17.7 -3.9 16.2 13 13 A S T 3 S+ 0 0 103 -2,-0.3 3,-0.2 1,-0.3 14,-0.1 -0.352 119.9 11.4 -60.2 132.4 21.5 -3.6 16.7 14 14 A G T 3 S- 0 0 47 1,-0.2 -1,-0.3 12,-0.1 4,-0.2 0.486 85.4-156.2 78.1 2.2 23.2 -3.3 13.4 15 15 A Q X - 0 0 25 -3,-2.2 3,-1.8 1,-0.2 -1,-0.2 0.280 6.5-149.0 -15.1 95.9 19.9 -2.8 11.6 16 16 A Q T 3 S+ 0 0 179 1,-0.3 -1,-0.2 -3,-0.2 -2,-0.0 0.698 88.7 56.4 -54.5 -28.2 21.1 -3.9 8.2 17 17 A D T 3 S+ 0 0 51 37,-0.1 37,-2.4 36,-0.1 2,-0.4 0.182 97.7 78.2 -94.0 20.1 18.8 -1.7 6.1 18 18 A L E < S-H 53 0B 10 -3,-1.8 2,-0.6 35,-0.3 35,-0.2 -0.959 70.8-140.0-126.0 145.4 20.1 1.5 7.8 19 19 A I E -H 52 0B 50 33,-3.2 33,-2.2 -2,-0.4 2,-0.4 -0.930 24.3-151.8-102.4 119.2 23.3 3.4 7.2 20 20 A F E -H 51 0B 67 -2,-0.6 2,-0.4 31,-0.2 31,-0.2 -0.782 14.5-176.3 -96.2 135.3 24.7 4.6 10.6 21 21 A Q E > -H 50 0B 22 29,-3.0 29,-2.1 -2,-0.4 3,-1.5 -0.967 52.0 -17.6-130.5 146.9 26.8 7.8 10.9 22 22 A G E 3 S-H 49 0B 56 -2,-0.4 27,-0.3 1,-0.2 13,-0.1 -0.398 126.7 -18.8 64.7-131.8 28.5 9.3 13.9 23 23 A D T 3 S+ 0 0 68 25,-3.7 26,-0.2 11,-0.2 -1,-0.2 0.519 95.6 132.5 -88.7 -5.9 27.3 8.0 17.2 24 24 A A < + 0 0 10 -3,-1.5 2,-0.3 24,-0.2 10,-0.2 -0.141 25.1 140.4 -51.2 134.9 23.9 6.6 15.9 25 25 A S E -B 33 0A 52 8,-1.8 8,-2.2 10,-0.1 2,-0.5 -0.952 50.4 -99.7-162.7 174.5 23.1 3.1 17.1 26 26 A V E -B 32 0A 13 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.929 37.2-146.5-110.3 128.9 20.3 0.9 18.3 27 27 A G > - 0 0 17 4,-2.0 3,-2.2 -2,-0.5 -16,-0.1 -0.284 32.4 -98.2 -89.2 176.1 19.8 0.3 22.0 28 28 A S T 3 S+ 0 0 133 1,-0.3 -1,-0.1 2,-0.1 -15,-0.0 0.690 122.3 68.2 -64.1 -17.4 18.6 -2.7 24.0 29 29 A N T 3 S- 0 0 85 2,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.476 113.7-119.4 -80.2 -2.3 15.3 -0.8 24.1 30 30 A K S < S+ 0 0 102 -3,-2.2 -19,-2.0 1,-0.3 2,-0.3 0.706 72.6 130.0 69.2 22.2 15.0 -1.4 20.4 31 31 A A - 0 0 2 -21,-0.2 -4,-2.0 -4,-0.0 2,-1.1 -0.793 68.9-113.3-106.7 149.8 15.0 2.3 19.7 32 32 A L E -BC 26 222A 1 190,-3.2 190,-2.5 -2,-0.3 2,-1.2 -0.724 31.2-160.8 -82.0 102.3 17.2 4.2 17.2 33 33 A Q E -BC 25 221A 27 -8,-2.2 -8,-1.8 -2,-1.1 188,-0.2 -0.732 9.7-175.7 -87.4 94.8 19.4 6.2 19.6 34 34 A L + 0 0 0 186,-2.3 2,-0.3 -2,-1.2 177,-0.2 0.893 69.0 41.3 -59.3 -41.3 20.7 8.9 17.2 35 35 A T S S- 0 0 1 185,-0.3 185,-0.3 -3,-0.1 -10,-0.1 -0.737 103.3 -79.1-110.1 159.6 23.0 10.4 19.9 36 36 A K + 0 0 67 -2,-0.3 8,-3.1 8,-0.1 2,-0.4 -0.260 41.6 178.3 -60.8 132.0 25.2 8.7 22.5 37 37 A V B -N 43 0C 25 6,-0.3 -4,-0.0 -4,-0.1 182,-0.0 -0.998 24.1-130.3-133.1 125.3 23.6 7.3 25.7 38 38 A D > - 0 0 48 4,-2.7 3,-2.3 -2,-0.4 6,-0.0 -0.091 33.5 -88.8 -73.4 175.8 25.9 5.5 28.2 39 39 A S T 3 S+ 0 0 137 1,-0.3 -1,-0.1 2,-0.2 -2,-0.0 0.773 129.1 52.5 -52.6 -32.7 25.4 2.2 29.9 40 40 A K T 3 S- 0 0 77 2,-0.1 -1,-0.3 1,-0.0 -2,-0.0 0.552 123.0-106.2 -83.0 -8.2 23.5 3.8 32.7 41 41 A G S < S+ 0 0 42 -3,-2.3 -2,-0.2 1,-0.3 178,-0.0 0.633 72.3 143.3 92.7 15.6 21.2 5.4 30.2 42 42 A N - 0 0 90 176,-0.0 -4,-2.7 1,-0.0 -1,-0.3 -0.789 52.0-123.7 -92.2 121.9 22.6 8.9 30.6 43 43 A P B -N 37 0C 14 0, 0.0 -6,-0.3 0, 0.0 2,-0.3 -0.408 28.1-131.6 -64.4 139.1 22.7 10.9 27.3 44 44 A Q - 0 0 72 -8,-3.1 3,-0.4 174,-0.1 174,-0.3 -0.642 14.0-120.3 -94.6 150.5 26.2 12.2 26.5 45 45 A G S S+ 0 0 43 -2,-0.3 170,-0.2 1,-0.2 3,-0.1 -0.298 89.1 31.2 -82.2 169.9 27.2 15.7 25.5 46 46 A G S S+ 0 0 65 168,-1.9 2,-0.3 170,-0.2 -1,-0.2 0.839 88.0 149.2 52.2 37.2 29.0 16.7 22.3 47 47 A S + 0 0 3 -3,-0.4 166,-1.8 167,-0.1 58,-0.4 -0.711 25.3 179.0-103.8 153.5 27.3 13.8 20.4 48 48 A V E + I 0 212B 32 -2,-0.3 -25,-3.7 164,-0.2 2,-0.3 -0.972 9.3 157.0-151.6 135.3 26.2 13.6 16.8 49 49 A G E -HI 22 211B 0 162,-2.0 162,-1.8 -2,-0.3 2,-0.3 -0.985 12.3-175.6-159.4 149.9 24.6 10.8 14.9 50 50 A R E -HI 21 210B 1 -29,-2.1 -29,-3.0 -2,-0.3 2,-0.4 -0.967 7.3-159.6-144.9 157.6 22.5 10.2 11.8 51 51 A A E -HI 20 209B 0 158,-2.0 158,-2.4 -2,-0.3 2,-0.3 -0.993 9.0-172.1-143.2 134.4 20.8 7.2 10.2 52 52 A L E -HI 19 208B 1 -33,-2.2 -33,-3.2 -2,-0.4 156,-0.2 -0.937 35.0-103.0-128.1 147.4 19.7 6.8 6.6 53 53 A Y E -H 18 0B 46 154,-2.5 -35,-0.3 -2,-0.3 154,-0.2 -0.538 38.1-126.7 -66.7 133.3 17.6 4.1 4.8 54 54 A T S S+ 0 0 57 -37,-2.4 -1,-0.1 -2,-0.2 -36,-0.1 0.836 86.9 75.3 -51.0 -42.7 20.2 2.1 2.9 55 55 A A S S- 0 0 40 -38,-0.3 152,-0.3 1,-0.1 -2,-0.1 -0.571 84.5-121.5 -81.9 134.9 18.5 2.4 -0.5 56 56 A P - 0 0 57 0, 0.0 2,-0.4 0, 0.0 150,-0.2 -0.402 28.4-138.8 -66.8 148.8 18.7 5.7 -2.4 57 57 A I E -O 205 0D 3 148,-3.8 148,-2.7 -4,-0.1 2,-1.1 -0.944 5.8-135.7-116.9 134.4 15.3 7.2 -3.2 58 58 A R E +O 204 0D 50 -2,-0.4 146,-0.2 -57,-0.3 145,-0.1 -0.754 30.3 171.6 -85.9 100.1 14.2 8.8 -6.5 59 59 A L + 0 0 12 144,-2.1 2,-0.3 -2,-1.1 -1,-0.2 0.742 61.5 18.8 -84.2 -23.5 12.4 11.8 -5.2 60 60 A W + 0 0 70 143,-1.5 2,-0.3 -3,-0.1 -1,-0.2 -0.993 51.7 178.9-148.6 155.0 11.9 13.5 -8.6 61 61 A Q > - 0 0 54 -2,-0.3 3,-1.8 -3,-0.1 137,-0.0 -0.927 29.7-134.5-155.4 125.4 12.0 12.8 -12.3 62 62 A S T 3 S+ 0 0 94 -2,-0.3 -1,-0.1 1,-0.3 0, 0.0 0.835 105.2 55.0 -52.5 -38.1 11.3 15.3 -15.1 63 63 A S T 3 S+ 0 0 90 -3,-0.1 -1,-0.3 170,-0.0 2,-0.0 0.640 87.3 106.9 -73.1 -13.2 9.0 13.0 -17.0 64 64 A S < - 0 0 21 -3,-1.8 169,-0.3 1,-0.1 3,-0.1 -0.316 63.8-146.6 -69.9 148.0 6.7 12.4 -13.9 65 65 A L S S- 0 0 142 167,-3.6 2,-0.3 1,-0.3 168,-0.2 0.917 83.6 -6.9 -75.5 -47.7 3.3 13.9 -13.6 66 66 A V E -D 232 0A 42 166,-1.5 166,-2.9 2,-0.0 2,-0.4 -0.997 59.5-156.6-151.6 149.6 3.6 14.3 -9.8 67 67 A A E +D 231 0A 3 -2,-0.3 105,-2.8 164,-0.2 2,-0.3 -0.986 22.0 163.2-128.3 137.2 6.1 13.3 -7.1 68 68 A S E -DE 230 171A 38 162,-2.2 162,-2.5 -2,-0.4 2,-0.3 -0.984 13.9-178.7-151.6 161.0 5.2 12.9 -3.4 69 69 A F E -DE 229 170A 8 101,-2.4 101,-1.8 -2,-0.3 2,-0.3 -0.971 1.6-175.7-154.3 158.9 6.4 11.5 -0.2 70 70 A E E -DE 228 169A 102 158,-2.1 158,-2.3 -2,-0.3 2,-0.3 -0.966 3.9-171.9-156.3 148.6 5.2 11.3 3.4 71 71 A T E -DE 227 168A 1 97,-2.3 97,-3.0 -2,-0.3 2,-0.4 -0.995 5.4-166.2-147.8 142.8 6.8 9.9 6.5 72 72 A T E +DE 226 167A 45 154,-1.9 154,-2.8 -2,-0.3 2,-0.3 -0.991 17.3 165.8-129.9 138.2 5.5 9.3 10.0 73 73 A F E -DE 225 166A 3 93,-2.2 93,-2.7 -2,-0.4 2,-0.4 -0.994 26.7-140.1-153.2 154.1 7.7 8.6 13.0 74 74 A T E +DE 224 165A 32 150,-1.8 149,-2.6 -2,-0.3 150,-1.1 -0.885 26.6 175.4-113.5 145.9 7.6 8.5 16.8 75 75 A F E -DE 222 164A 0 89,-1.8 89,-3.0 -2,-0.4 2,-0.4 -0.994 21.2-146.2-152.4 155.1 10.4 9.7 18.9 76 76 A S E -DE 221 163A 16 145,-2.4 145,-2.2 -2,-0.3 2,-0.5 -0.986 9.0-172.4-126.5 134.1 11.3 10.3 22.5 77 77 A I + 0 0 1 85,-0.6 84,-2.5 -2,-0.4 2,-0.5 -0.952 7.8 176.2-129.7 109.0 13.5 13.1 23.9 78 78 A S - 0 0 38 -2,-0.5 141,-2.1 82,-0.3 82,-0.1 -0.963 29.9-122.8-115.1 124.8 14.5 12.9 27.6 79 79 A Q B -P 218 0E 67 -2,-0.5 139,-0.3 139,-0.3 3,-0.1 -0.289 19.6-170.8 -65.1 149.4 16.8 15.5 29.0 80 80 A G S S+ 0 0 43 137,-1.4 -1,-0.2 3,-0.2 138,-0.2 0.785 77.7 44.5-101.3 -54.8 20.1 14.3 30.6 81 81 A S S S- 0 0 31 136,-0.4 135,-0.1 2,-0.3 4,-0.0 -0.350 110.0 -91.3 -81.4 167.9 21.1 17.7 32.0 82 82 A S S S+ 0 0 106 1,-0.1 -3,-0.1 -2,-0.1 -1,-0.1 0.747 119.5 41.0 -54.8 -24.3 18.5 19.9 33.8 83 83 A T S S- 0 0 39 2,-0.0 134,-0.5 45,-0.0 -2,-0.3 -0.994 91.5-123.0-129.2 132.2 17.9 21.5 30.4 84 84 A P - 0 0 0 0, 0.0 2,-0.3 0, 0.0 134,-0.2 -0.348 30.2-143.9 -73.9 153.4 17.7 19.6 27.0 85 85 A A - 0 0 1 132,-0.2 -5,-0.1 -2,-0.1 2,-0.1 -0.908 38.1 -17.0-173.9 151.4 19.7 20.1 23.9 86 86 A D - 0 0 6 -2,-0.3 41,-1.4 127,-0.3 42,-0.9 -0.875 66.6-120.8-108.9 -35.7 20.1 20.1 21.0 87 87 A A E -JK 126 212B 0 125,-1.6 125,-2.1 39,-0.2 2,-0.3 -0.876 5.3-118.2 156.0 174.5 17.5 18.4 18.8 88 88 A L E -JK 125 211B 0 37,-1.3 37,-2.9 -2,-0.3 2,-0.3 -0.892 26.1-173.5-137.0 165.6 16.7 15.8 16.1 89 89 A T E -JK 124 210B 0 121,-2.2 121,-2.0 -2,-0.3 2,-0.4 -0.995 28.2-123.4-162.3 155.2 15.4 16.1 12.6 90 90 A F E +JK 123 209B 3 33,-1.8 33,-2.7 -2,-0.3 2,-0.3 -0.852 44.8 179.0 -96.8 137.4 14.1 14.2 9.6 91 91 A F E -JK 122 208B 2 117,-2.6 117,-2.0 -2,-0.4 2,-0.4 -0.963 28.1-151.1-144.3 162.6 16.2 15.2 6.6 92 92 A I E +JK 121 207B 2 29,-3.0 29,-2.2 -2,-0.3 2,-0.3 -0.998 32.1 144.0-131.5 132.1 16.7 14.6 2.9 93 93 A A E -JK 120 206B 4 113,-1.8 113,-2.2 -2,-0.4 27,-0.1 -0.901 53.6 -52.3-154.6-179.6 20.0 15.0 1.1 94 94 A S > - 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