==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CARBOHYDRATE-BINDING PROTEIN 27-JAN-12 4AGG . COMPND 2 MOLECULE: GALECTIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CINACHYRELLA SP.; . AUTHOR D.M.FREYMANN,P.J.FOCIA,R.SAKAI,G.T.SWANSON . 288 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13631.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 196 68.1 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 . 146 50.7 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 . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 2.4 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-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 . 35 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 3.5 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 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 . 5 0 0 0 2 5 6 3 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 0 0 2 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 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 3 A P 0 0 113 0, 0.0 125,-2.0 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 -35.7 42.9 14.6 -7.0 2 4 A I E +A 125 0A 102 123,-0.2 2,-0.3 135,-0.0 123,-0.2 -0.955 360.0 151.7-125.4 116.8 40.4 12.7 -4.8 3 5 A Q E +A 124 0A 105 121,-2.1 121,-3.5 -2,-0.5 2,-0.3 -0.971 11.2 169.9-145.5 152.2 40.9 9.0 -4.0 4 6 A S E -A 123 0A 44 -2,-0.3 2,-0.4 119,-0.2 119,-0.2 -0.961 22.2-140.8-155.1 172.2 40.2 6.4 -1.4 5 7 A I E -A 122 0A 48 117,-1.5 117,-1.9 -2,-0.3 2,-0.6 -0.986 16.9-143.0-134.8 140.1 40.1 2.9 -0.1 6 8 A K E -A 121 0A 167 -2,-0.4 115,-0.2 115,-0.2 2,-0.2 -0.954 24.0-168.5-106.8 119.0 37.4 1.2 1.9 7 9 A V E - 0 0 17 113,-1.3 3,-0.1 -2,-0.6 -2,-0.0 -0.506 30.9 -98.0 -91.0 166.0 38.7 -1.3 4.4 8 10 A D E S- 0 0 130 -2,-0.2 111,-0.1 1,-0.2 -1,-0.1 -0.645 76.3 -64.2 -67.2 142.1 37.1 -3.9 6.6 9 11 A P E - 0 0 89 0, 0.0 2,-0.5 0, 0.0 111,-0.2 -0.073 61.9-160.1 -31.0 106.6 36.7 -2.3 10.1 10 12 A M E +A 119 0A 13 109,-2.1 109,-2.3 1,-0.1 3,-0.1 -0.878 32.4 154.7 -98.2 129.8 40.2 -1.7 11.3 11 13 A K S S+ 0 0 145 -2,-0.5 2,-0.3 1,-0.4 -1,-0.1 0.348 77.8 36.8-124.2 -9.5 40.6 -1.2 15.0 12 14 A S S S+ 0 0 83 2,-0.1 -1,-0.4 82,-0.0 2,-0.4 -0.988 97.7 46.1-146.7 135.7 44.3 -2.3 14.9 13 15 A G E S-G 92 0B 21 79,-0.7 79,-1.5 -2,-0.3 2,-0.3 -0.975 70.4 -98.1 132.8-147.0 46.8 -1.6 12.1 14 16 A G E -GH 91 143B 1 129,-1.7 129,-2.6 -2,-0.4 2,-0.3 -0.961 16.7-132.5-172.3 163.3 47.8 1.5 10.2 15 17 A L E -GH 90 142B 0 75,-2.5 75,-2.6 -2,-0.3 2,-0.4 -0.947 18.3-163.6-131.0 154.2 47.2 3.3 6.9 16 18 A G E -GH 89 141B 3 125,-3.4 125,-3.3 -2,-0.3 2,-0.3 -0.992 10.9-176.6-145.0 141.3 49.6 4.8 4.5 17 19 A V E -GH 88 140B 2 71,-2.6 71,-2.6 -2,-0.4 2,-0.4 -0.945 7.7-162.7-127.1 151.5 49.7 7.2 1.6 18 20 A V E +GH 87 139B 28 121,-1.9 120,-2.9 -2,-0.3 121,-1.8 -0.991 24.3 151.7-133.0 125.6 52.5 8.2 -0.6 19 21 A Y E -GH 86 137B 3 67,-1.7 67,-4.4 -2,-0.4 2,-0.5 -0.981 47.0-112.4-147.5 159.3 52.5 11.3 -2.8 20 22 A R E -GH 85 136B 99 116,-1.9 116,-1.0 -2,-0.3 65,-0.2 -0.841 47.2-125.9 -86.3 129.5 54.5 14.1 -4.5 21 23 A S - 0 0 1 63,-2.6 2,-0.2 -2,-0.5 115,-0.1 -0.259 13.1-127.3 -73.7 159.4 53.6 17.3 -2.7 22 24 A P - 0 0 1 0, 0.0 112,-0.2 0, 0.0 62,-0.1 -0.661 13.8-128.3 -96.8 163.2 52.4 20.6 -4.3 23 25 A D S S+ 0 0 30 110,-1.3 2,-0.3 -2,-0.2 58,-0.1 0.716 93.3 19.3 -80.0 -25.3 54.0 24.0 -3.8 24 26 A K S S+ 0 0 75 109,-0.4 24,-0.1 2,-0.1 22,-0.1 -0.826 102.6 38.6-136.3 175.2 50.6 25.6 -2.9 25 27 A G E S-B 47 0A 0 22,-2.3 22,-2.4 -2,-0.3 21,-2.0 -0.375 79.7 -78.9 79.1-162.7 47.3 24.3 -1.7 26 28 A R E -BC 45 127A 44 101,-1.6 101,-1.9 19,-0.2 2,-0.4 -0.940 18.2-146.7-142.0 159.3 46.6 21.5 0.8 27 29 A V E -BC 44 126A 2 17,-2.8 17,-3.5 -2,-0.3 2,-0.4 -0.961 22.1-168.3-136.1 120.2 46.5 17.7 1.1 28 30 A S E -BC 43 125A 0 97,-2.6 97,-2.1 -2,-0.4 2,-0.5 -0.836 12.6-156.4-114.4 142.8 44.1 16.2 3.5 29 31 A L E -BC 42 124A 4 13,-1.1 13,-2.0 -2,-0.4 2,-0.5 -0.982 12.8-163.3-121.7 119.9 43.7 12.7 4.9 30 32 A Y E -BC 41 123A 33 93,-1.8 93,-2.6 -2,-0.5 2,-0.7 -0.873 8.3-164.2-107.6 129.0 40.3 11.7 6.1 31 33 A L E +BC 40 122A 0 9,-2.3 8,-3.0 -2,-0.5 9,-1.1 -0.918 24.2 179.3-110.7 102.5 39.8 8.7 8.3 32 34 A Y E -BC 38 121A 32 89,-1.2 88,-2.6 -2,-0.7 89,-1.6 -0.603 18.6-159.2 -98.5 162.5 36.1 7.9 8.3 33 35 A N > - 0 0 19 4,-1.1 3,-1.2 86,-0.2 86,-0.1 -0.400 51.9 -66.1-110.1-161.5 33.9 5.3 9.8 34 36 A D T 3 S+ 0 0 132 84,-0.3 85,-0.0 1,-0.3 -2,-0.0 0.918 130.0 49.6 -50.4 -60.3 30.4 4.1 8.8 35 37 A G T 3 S- 0 0 46 1,-0.1 -1,-0.3 27,-0.0 3,-0.1 0.319 117.2-109.5 -69.9 9.4 28.4 7.2 9.4 36 38 A E < + 0 0 95 -3,-1.2 2,-0.3 1,-0.2 -2,-0.1 0.820 66.4 156.5 54.7 34.5 31.0 9.2 7.4 37 39 A D - 0 0 29 25,-0.1 -4,-1.1 24,-0.1 2,-1.0 -0.669 49.2-117.5 -75.0 145.6 32.3 10.9 10.6 38 40 A I E +BD 32 60A 13 22,-2.7 22,-0.7 -2,-0.3 -6,-0.2 -0.744 30.8 179.9 -86.8 101.0 35.8 12.1 10.5 39 41 A L E S- 0 0 0 -8,-3.0 73,-0.4 -2,-1.0 2,-0.3 0.937 77.1 -12.4 -66.9 -40.6 37.7 10.1 13.1 40 42 A L E -B 31 0A 1 -9,-1.1 -9,-2.3 -3,-0.2 2,-0.4 -0.918 57.8-161.6-161.0 138.3 40.7 12.1 12.0 41 43 A V E -BD 30 58A 9 17,-2.1 17,-1.1 -2,-0.3 2,-0.6 -0.924 8.4-157.2-111.0 143.0 41.8 14.4 9.2 42 44 A V E -BD 29 57A 3 -13,-2.0 -13,-1.1 -2,-0.4 2,-0.8 -0.922 14.9-171.9-122.3 100.9 45.5 15.2 8.4 43 45 A D E -BD 28 56A 4 13,-3.4 13,-2.5 -2,-0.6 2,-0.8 -0.835 7.9-168.6-108.6 103.8 45.6 18.4 6.7 44 46 A A E -BD 27 55A 3 -17,-3.5 -17,-2.8 -2,-0.8 2,-0.8 -0.836 9.4-161.7 -94.9 110.4 48.9 19.3 5.3 45 47 A R E +BD 26 54A 27 9,-2.9 9,-2.7 -2,-0.8 -19,-0.2 -0.839 20.1 170.7-100.1 107.7 48.7 23.0 4.2 46 48 A F E S- 0 0 5 -21,-2.0 7,-1.3 -2,-0.8 -20,-0.2 0.914 87.5 -19.5 -83.5 -45.8 51.5 23.9 1.8 47 49 A D E S+BD 25 52A 32 -22,-2.4 -22,-2.3 5,-0.2 2,-0.5 -0.611 87.5 159.9-153.7 99.2 49.9 27.2 1.1 48 50 A W - 0 0 36 3,-2.8 3,-0.5 -3,-0.2 -3,-0.1 -0.887 66.1 -35.7-136.5 110.0 46.2 27.3 2.0 49 51 A R S S- 0 0 198 -2,-0.5 -1,-0.1 1,-0.2 3,-0.1 0.909 129.4 -33.6 53.1 47.8 44.1 30.4 2.6 50 52 A G S S+ 0 0 65 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.620 115.6 105.8 86.6 13.9 46.9 32.3 4.2 51 53 A E - 0 0 36 -3,-0.5 -3,-2.8 3,-0.1 2,-0.4 -0.993 49.5-159.7-119.5 134.3 48.8 29.5 6.0 52 54 A Q E S-D 47 0A 120 -2,-0.4 -5,-0.2 -5,-0.2 -6,-0.2 -0.907 71.3 -10.2-110.0 137.4 52.1 28.2 4.7 53 55 A N E S+ 0 0 45 -7,-1.3 2,-0.5 -2,-0.4 -7,-0.2 0.903 89.2 159.2 48.1 58.6 53.5 24.8 5.7 54 56 A V E -D 45 0A 30 -9,-2.7 -9,-2.9 -3,-0.2 2,-0.7 -0.957 33.4-149.9-122.4 126.3 50.9 24.1 8.4 55 57 A L E -D 44 0A 3 17,-0.6 2,-0.5 -2,-0.5 -11,-0.2 -0.857 17.7-175.5 -97.6 117.7 49.9 20.8 9.9 56 58 A V E -D 43 0A 4 -13,-2.5 -13,-3.4 -2,-0.7 2,-0.4 -0.953 7.0-179.7-116.8 123.8 46.3 20.5 11.0 57 59 A L E +DE 42 70A 1 13,-2.8 13,-2.3 -2,-0.5 2,-0.3 -0.915 22.6 129.4-113.8 145.1 44.7 17.6 12.8 58 60 A N E -D 41 0A 1 -17,-1.1 -17,-2.1 -2,-0.4 2,-0.3 -0.980 36.9-131.3-177.6 174.9 41.0 17.4 13.9 59 61 A S E + 0 0 4 -2,-0.3 8,-1.5 -19,-0.2 2,-0.3 -0.995 15.3 179.2-145.0 148.4 37.8 15.5 13.9 60 62 A K E -DF 38 66A 61 -22,-0.7 -22,-2.7 -2,-0.3 6,-0.2 -0.994 28.5-115.3-145.2 148.2 34.1 16.2 13.2 61 63 A F > - 0 0 100 4,-0.5 3,-1.2 -2,-0.3 2,-0.6 -0.300 54.0 -80.7 -69.0 167.0 30.9 14.2 13.2 62 64 A A T 3 S+ 0 0 50 1,-0.3 -25,-0.1 -27,-0.1 -1,-0.1 -0.630 122.7 0.1 -69.1 116.1 29.0 13.7 10.0 63 65 A G T 3 S+ 0 0 82 -2,-0.6 -1,-0.3 1,-0.2 2,-0.2 0.978 116.5 107.9 59.9 56.5 27.2 17.0 9.8 64 66 A G S < S- 0 0 34 -3,-1.2 2,-0.3 0, 0.0 -1,-0.2 -0.735 71.8 -80.8-139.3-168.2 28.6 18.3 13.0 65 67 A E - 0 0 175 -2,-0.2 -4,-0.5 -3,-0.1 2,-0.1 -0.679 42.4-100.9-102.5 155.0 31.2 20.9 14.0 66 68 A W B -F 60 0A 112 -2,-0.3 -6,-0.2 -6,-0.2 3,-0.1 -0.403 36.1-134.7 -62.4 148.5 35.0 20.8 14.0 67 69 A G - 0 0 29 -8,-1.5 2,-0.2 1,-0.2 -1,-0.1 -0.144 50.3 -52.7 -85.2-167.9 36.6 20.2 17.4 68 70 A P - 0 0 105 0, 0.0 2,-0.5 0, 0.0 -1,-0.2 -0.535 68.1-118.8 -68.4 136.6 39.6 22.2 18.7 69 71 A E - 0 0 86 -2,-0.2 2,-0.4 -11,-0.1 -11,-0.2 -0.689 17.1-145.0 -92.6 126.3 42.3 22.0 16.1 70 72 A V B -E 57 0A 55 -13,-2.3 -13,-2.8 -2,-0.5 -1,-0.0 -0.704 10.6-165.5 -87.4 132.5 45.7 20.4 16.8 71 73 A R - 0 0 140 -2,-0.4 -15,-0.2 -15,-0.2 2,-0.1 -0.768 13.2-176.7-122.4 83.9 48.6 22.0 15.1 72 74 A P - 0 0 20 0, 0.0 -17,-0.6 0, 0.0 2,-0.3 -0.302 13.5-140.2 -80.1 168.0 51.7 19.8 15.3 73 75 A E + 0 0 138 33,-0.3 -19,-0.0 1,-0.1 152,-0.0 -0.814 68.3 68.0-120.2 159.7 55.2 20.4 14.1 74 76 A G + 0 0 22 1,-0.3 154,-0.2 -2,-0.3 -1,-0.1 0.380 57.0 146.1 107.0 1.8 57.8 18.2 12.4 75 77 A F - 0 0 3 -3,-0.1 2,-3.4 1,-0.1 -1,-0.3 -0.662 57.3-120.9 -78.6 117.7 56.0 17.8 9.1 76 78 A P + 0 0 4 0, 0.0 -1,-0.1 0, 0.0 149,-0.1 -0.210 46.2 166.7 -51.2 59.9 58.5 17.6 6.2 77 79 A F - 0 0 2 -2,-3.4 147,-3.3 -24,-0.1 150,-0.2 -0.777 39.2-120.8 -76.9 122.5 57.2 20.5 4.4 78 80 A P B -K 223 0C 7 0, 0.0 3,-0.4 0, 0.0 147,-0.1 -0.285 26.7-124.0 -64.3 148.1 59.9 21.3 1.8 79 81 A C S > S+ 0 0 4 143,-2.4 3,-2.5 141,-0.2 145,-0.1 -0.201 77.9 23.2 -74.7 175.5 61.4 24.8 2.0 80 82 A C T 3 S- 0 0 80 1,-0.3 -1,-0.2 143,-0.1 139,-0.1 0.566 127.9 -54.1 50.7 36.8 61.5 27.4 -0.6 81 83 A G T 3 S+ 0 0 54 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.359 96.0 146.7 84.0 -1.8 58.7 26.5 -3.0 82 84 A Y < - 0 0 39 -3,-2.5 2,-0.4 138,-0.1 -1,-0.2 -0.072 39.9-143.9 -72.1 162.0 59.9 22.9 -3.5 83 85 A V + 0 0 22 136,-0.1 2,-0.3 -6,-0.1 -60,-0.1 -0.980 25.5 165.9-120.2 137.1 58.0 19.6 -4.1 84 86 A T - 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