==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LECTIN 11-JAN-07 2JDP . COMPND 2 MOLECULE: FUCOSE-BINDING LECTIN PA-IIL; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR J.ADAM,M.POKORNA,C.SABIN,E.P.MITCHELL,A.IMBERTY,M.WIMMEROVA . 456 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16268.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 306 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 244 53.5 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 . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.8 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 . 29 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 3.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 1.8 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 . 4 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 . 0 4 6 0 0 8 6 2 4 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 2 0 0 0 0 0 0 0 0 0 2 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 48 0, 0.0 428,-0.1 0, 0.0 305,-0.0 0.000 360.0 360.0 360.0 153.0 -12.7 0.1 -38.7 2 2 A T - 0 0 86 427,-0.2 2,-0.3 2,-0.0 427,-0.1 -0.320 360.0-168.7 -57.4 139.7 -15.0 -2.9 -39.3 3 3 A Q + 0 0 31 1,-0.1 3,-0.1 74,-0.1 62,-0.1 -0.953 58.4 31.0-133.2 153.5 -18.4 -2.5 -37.5 4 4 A G S S+ 0 0 0 -2,-0.3 61,-2.5 1,-0.2 2,-0.4 0.606 86.0 117.7 77.6 12.4 -21.3 -4.9 -36.8 5 5 A V E +A 64 0A 42 59,-0.2 2,-0.4 -3,-0.1 -1,-0.2 -0.947 39.1 176.8-115.5 129.8 -19.0 -7.9 -36.6 6 6 A F E -A 63 0A 4 57,-3.1 57,-2.7 -2,-0.4 2,-0.7 -0.996 27.7-140.6-137.8 138.1 -18.8 -9.9 -33.4 7 7 A T E -A 62 0A 80 -2,-0.4 55,-0.2 55,-0.2 54,-0.1 -0.877 28.5-174.3 -97.1 113.9 -17.0 -13.0 -32.2 8 8 A L - 0 0 5 53,-3.2 3,-0.1 -2,-0.7 6,-0.0 -0.628 40.2 -80.9 -97.5 163.1 -19.4 -14.9 -29.9 9 9 A P > - 0 0 62 0, 0.0 3,-0.7 0, 0.0 48,-0.2 -0.410 64.3 -95.5 -58.6 142.5 -18.5 -18.1 -27.9 10 10 A A T 3 S+ 0 0 53 1,-0.2 49,-0.2 50,-0.1 48,-0.1 -0.239 100.6 7.7 -61.9 147.5 -18.7 -21.0 -30.3 11 11 A N T 3 S+ 0 0 104 47,-2.8 2,-0.4 1,-0.2 -1,-0.2 0.871 95.5 140.8 54.8 44.0 -22.0 -23.0 -30.5 12 12 A T < - 0 0 37 -3,-0.7 45,-2.5 46,-0.2 -1,-0.2 -0.958 52.1-121.8-125.9 136.2 -23.8 -20.6 -28.2 13 13 A R E +E 56 0B 92 -2,-0.4 100,-0.4 43,-0.2 2,-0.3 -0.495 35.2 175.4 -71.6 143.1 -27.4 -19.4 -28.3 14 14 A F E -E 55 0B 0 41,-2.6 41,-2.6 -2,-0.2 2,-0.3 -0.989 26.0-124.8-144.7 155.2 -28.0 -15.6 -28.6 15 15 A G E -EF 54 110B 0 95,-2.7 95,-2.0 -2,-0.3 2,-0.4 -0.749 20.3-170.0 -95.6 145.1 -30.9 -13.2 -28.9 16 16 A V E +EF 53 109B 0 37,-2.3 37,-2.0 -2,-0.3 2,-0.4 -0.996 7.8 174.7-135.2 133.2 -31.1 -10.7 -31.7 17 17 A T E -EF 52 108B 0 91,-2.0 91,-2.8 -2,-0.4 2,-0.4 -0.999 11.9-157.1-140.8 132.9 -33.7 -7.9 -31.8 18 18 A A E -EF 51 107B 0 33,-2.5 32,-2.4 -2,-0.4 33,-1.2 -0.944 4.6-169.2-120.3 143.0 -34.1 -4.9 -34.2 19 19 A F E -EF 49 106B 0 87,-2.6 87,-2.4 -2,-0.4 2,-0.4 -0.904 13.9-141.3-123.0 148.2 -35.9 -1.6 -33.8 20 20 A A E +EF 48 105B 0 28,-1.7 27,-1.1 -2,-0.3 28,-0.5 -0.927 26.0 164.6-119.2 141.0 -36.7 1.0 -36.5 21 21 A N + 0 0 0 83,-2.5 2,-0.3 -2,-0.4 24,-0.3 -0.535 48.6 90.7-147.8 67.7 -36.5 4.8 -36.4 22 22 A S S S- 0 0 7 22,-2.8 22,-0.5 2,-0.1 24,-0.1 -0.988 75.8-121.5-157.2 154.2 -36.6 6.1 -39.9 23 23 A A S S+ 0 0 90 -2,-0.3 2,-0.2 20,-0.1 22,-0.1 0.737 96.5 77.8 -65.6 -24.5 -39.0 7.1 -42.7 24 24 A G S S- 0 0 15 20,-0.1 2,-0.3 1,-0.1 20,-0.3 -0.602 93.8-103.4 -91.4 149.4 -37.4 4.3 -44.7 25 25 A T - 0 0 73 -2,-0.2 45,-0.5 18,-0.1 2,-0.4 -0.538 38.9-144.5 -67.1 125.0 -38.1 0.6 -44.6 26 26 A Q E -B 42 0A 0 16,-2.9 16,-1.6 -2,-0.3 2,-0.5 -0.789 11.7-163.5 -95.7 134.4 -35.2 -1.1 -42.8 27 27 A T E -BC 41 68A 44 41,-2.2 41,-2.3 -2,-0.4 2,-0.5 -0.984 8.7-168.6-114.5 121.2 -33.9 -4.5 -43.7 28 28 A V E -BC 40 67A 0 12,-2.9 12,-2.6 -2,-0.5 2,-0.5 -0.937 1.1-169.0-112.1 121.0 -31.7 -6.2 -41.1 29 29 A N E -BC 39 66A 34 37,-2.9 37,-2.6 -2,-0.5 2,-0.6 -0.943 5.6-161.1-109.4 133.8 -29.7 -9.3 -42.0 30 30 A V E -BC 38 65A 0 8,-2.8 7,-3.4 -2,-0.5 8,-1.5 -0.964 13.3-164.7-114.4 120.7 -28.0 -11.3 -39.3 31 31 A L E -BC 36 64A 14 33,-3.1 33,-2.7 -2,-0.6 2,-0.5 -0.879 13.0-158.9-114.9 135.7 -25.3 -13.6 -40.6 32 32 A V E > S-BC 35 63A 23 3,-2.8 3,-1.5 -2,-0.4 31,-0.2 -0.969 87.1 -14.9-112.8 120.2 -23.7 -16.6 -38.9 33 33 A N T 3 S- 0 0 80 29,-2.9 -1,-0.2 -2,-0.5 30,-0.1 0.890 132.1 -52.7 43.2 49.6 -20.3 -17.4 -40.5 34 34 A N T 3 S+ 0 0 106 28,-0.2 2,-0.4 -3,-0.2 -1,-0.3 0.606 116.7 110.7 69.5 16.8 -21.3 -15.2 -43.5 35 35 A E E < S-B 32 0A 143 -3,-1.5 -3,-2.8 0, 0.0 -1,-0.2 -0.991 76.9-107.7-120.9 130.8 -24.6 -17.0 -44.1 36 36 A T E +B 31 0A 82 -2,-0.4 -5,-0.3 -5,-0.3 3,-0.1 -0.316 41.6 166.9 -55.5 123.2 -27.9 -15.3 -43.5 37 37 A A E + 0 0 40 -7,-3.4 2,-0.3 1,-0.4 -6,-0.2 0.567 66.5 12.8-113.4 -19.9 -29.6 -16.8 -40.4 38 38 A A E -B 30 0A 6 -8,-1.5 -8,-2.8 15,-0.0 -1,-0.4 -0.976 58.1-166.5-154.9 147.8 -32.3 -14.2 -39.8 39 39 A T E -B 29 0A 76 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.994 8.3-175.3-137.9 128.0 -33.9 -11.3 -41.7 40 40 A F E -B 28 0A 12 -12,-2.6 -12,-2.9 -2,-0.4 2,-0.3 -0.952 3.4-179.2-120.5 148.0 -36.1 -8.6 -40.3 41 41 A S E +B 27 0A 79 9,-0.7 2,-0.3 -2,-0.4 -14,-0.2 -0.992 17.7 112.7-143.6 151.1 -37.9 -5.8 -42.0 42 42 A G E -B 26 0A 19 -16,-1.6 -16,-2.9 -2,-0.3 2,-0.4 -0.916 43.9-114.2 168.3 174.1 -40.2 -3.0 -41.2 43 43 A Q + 0 0 99 -2,-0.3 2,-0.3 -18,-0.2 -18,-0.1 -0.995 38.6 141.6-135.4 128.3 -40.8 0.7 -40.9 44 44 A S - 0 0 15 -22,-0.5 -22,-2.8 -2,-0.4 3,-0.2 -0.965 35.8-164.3-156.5 149.3 -41.3 2.9 -37.8 45 45 A T S S+ 0 0 54 -2,-0.3 -24,-0.2 -24,-0.3 -22,-0.1 0.113 93.0 65.5-110.1 13.2 -40.4 6.3 -36.5 46 46 A N S S- 0 0 81 -26,-0.2 -25,-0.2 -24,-0.1 -1,-0.1 -0.098 117.0 -99.3-127.9 31.6 -41.4 5.2 -33.0 47 47 A N + 0 0 4 -27,-1.1 -26,-0.2 1,-0.2 3,-0.0 0.742 57.0 179.8 62.5 29.0 -38.8 2.4 -32.3 48 48 A A E -E 20 0B 42 -28,-0.5 -28,-1.7 -29,-0.1 2,-0.6 -0.281 36.5-109.5 -60.1 143.8 -41.1 -0.5 -33.2 49 49 A V E -E 19 0B 49 -30,-0.2 -30,-0.3 1,-0.2 -1,-0.1 -0.669 34.3-176.5 -69.2 117.4 -39.6 -3.9 -32.8 50 50 A I E - 0 0 27 -32,-2.4 -9,-0.7 -2,-0.6 2,-0.3 0.541 64.2 -15.4 -96.4 -9.5 -39.3 -5.1 -36.4 51 51 A G E -E 18 0B 12 -33,-1.2 -33,-2.5 -11,-0.2 -1,-0.3 -0.882 50.2-171.2 179.4 157.1 -38.0 -8.5 -35.4 52 52 A T E +E 17 0B 61 -2,-0.3 2,-0.3 -35,-0.2 -35,-0.2 -0.964 18.9 156.5-153.7 147.4 -36.6 -10.7 -32.7 53 53 A Q E -E 16 0B 82 -37,-2.0 -37,-2.3 -2,-0.3 2,-0.5 -0.982 36.8-119.6-163.4 159.4 -35.2 -14.3 -32.9 54 54 A V E +E 15 0B 41 -2,-0.3 2,-0.2 -39,-0.2 -39,-0.2 -0.966 37.1 175.3-112.5 128.8 -32.9 -16.7 -31.1 55 55 A L E -E 14 0B 18 -41,-2.6 -41,-2.6 -2,-0.5 2,-0.4 -0.749 28.9-121.4-123.5 169.9 -29.9 -18.0 -33.1 56 56 A N E -E 13 0B 78 -2,-0.2 -43,-0.2 -43,-0.2 3,-0.1 -0.961 13.9-140.4-115.0 134.3 -26.9 -20.2 -32.5 57 57 A S > - 0 0 0 -45,-2.5 4,-0.9 -2,-0.4 3,-0.4 0.629 44.4-152.9 -69.7 -10.8 -23.4 -18.7 -33.1 58 58 A G T >4 - 0 0 19 1,-0.2 -47,-2.8 2,-0.2 3,-0.8 0.049 38.9 -42.0 66.5-174.6 -22.4 -22.0 -34.7 59 59 A S T 34 S+ 0 0 106 1,-0.2 -1,-0.2 -49,-0.2 -49,-0.1 0.717 138.3 42.3 -67.4 -20.0 -19.0 -23.7 -34.9 60 60 A S T 34 S- 0 0 42 -3,-0.4 -1,-0.2 2,-0.1 -2,-0.2 0.650 91.4-140.2 -94.0 -19.8 -17.1 -20.5 -35.8 61 61 A G << + 0 0 0 -4,-0.9 -53,-3.2 -3,-0.8 2,-0.6 0.420 51.8 145.0 70.8 0.5 -18.8 -18.1 -33.4 62 62 A K E +A 7 0A 116 -5,-0.2 -29,-2.9 -55,-0.2 2,-0.4 -0.590 22.0 175.1 -82.4 118.5 -18.8 -15.4 -36.2 63 63 A V E -AC 6 32A 2 -57,-2.7 -57,-3.1 -2,-0.6 2,-0.4 -0.962 4.3-179.1-124.7 134.6 -21.8 -13.1 -36.2 64 64 A Q E -AC 5 31A 45 -33,-2.7 -33,-3.1 -2,-0.4 2,-0.4 -0.992 14.7-152.4-135.0 141.7 -22.4 -10.1 -38.4 65 65 A V E - C 0 30A 0 -61,-2.5 2,-0.4 -2,-0.4 -35,-0.2 -0.941 14.8-177.0-109.7 134.7 -25.2 -7.6 -38.7 66 66 A Q E - C 0 29A 83 -37,-2.6 -37,-2.9 -2,-0.4 2,-0.4 -0.972 4.8-165.9-128.2 140.1 -25.9 -5.8 -42.0 67 67 A V E + C 0 28A 5 7,-0.4 7,-3.0 -2,-0.4 2,-0.3 -0.993 8.3 177.2-127.4 138.6 -28.6 -3.2 -42.6 68 68 A S E -DC 73 27A 30 -41,-2.3 -41,-2.2 -2,-0.4 2,-0.4 -0.994 9.9-169.8-143.8 150.1 -29.9 -1.9 -45.9 69 69 A V E > S-D 72 0A 9 3,-2.3 3,-1.8 -2,-0.3 -43,-0.1 -0.998 76.6 -4.2-140.1 129.5 -32.5 0.6 -47.0 70 70 A N T 3 S- 0 0 125 -45,-0.5 -1,-0.1 -2,-0.4 -44,-0.1 0.877 131.9 -53.8 50.5 44.5 -33.8 1.2 -50.5 71 71 A G T 3 S+ 0 0 80 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.476 117.1 110.7 74.1 6.0 -31.3 -1.4 -51.9 72 72 A R E < S-D 69 0A 175 -3,-1.8 -3,-2.3 24,-0.0 -1,-0.2 -0.942 70.1-119.4-120.4 128.3 -28.3 0.4 -50.3 73 73 A P E -D 68 0A 118 0, 0.0 -5,-0.3 0, 0.0 2,-0.3 -0.364 30.3-134.1 -61.3 138.6 -26.2 -0.8 -47.3 74 74 A S - 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0 0 15 -7,-0.1 -6,-0.1 128,-0.0 -1,-0.1 0.719 51.9-148.8 -82.0 -16.6 -28.6 9.8 -35.5 102 102 A Y S S+ 0 0 14 1,-0.1 -8,-0.6 -9,-0.1 -7,-0.2 0.734 71.3 104.2 50.0 29.4 -27.4 6.3 -36.3 103 103 A N B +j 94 0B 0 -10,-0.2 3,-0.3 -82,-0.2 -82,-0.2 0.302 34.5 108.8-114.4 8.7 -30.8 5.1 -35.0 104 104 A D S S+ 0 0 6 -10,-1.7 -83,-2.5 1,-0.3 2,-0.4 0.902 101.3 6.9 -60.2 -46.9 -32.4 4.2 -38.3 105 105 A A E S-F 20 0B 0 -11,-0.5 -11,-0.9 -85,-0.2 2,-0.4 -0.986 78.2-166.6-125.6 131.3 -32.1 0.6 -37.4 106 106 A V E -FI 19 93B 0 -87,-2.4 -87,-2.6 -2,-0.4 2,-0.4 -0.967 7.3-167.0-115.0 129.5 -30.9 -0.3 -33.9 107 107 A V E -FI 18 92B 0 -15,-2.6 -15,-2.3 -2,-0.4 2,-0.5 -0.977 5.6-167.2-125.7 128.5 -29.9 -3.9 -33.3 108 108 A V E -FI 17 91B 1 -91,-2.8 -91,-2.0 -2,-0.4 2,-0.4 -0.967 2.1-172.8-116.0 124.6 -29.3 -5.6 -29.9 109 109 A I E -FI 16 90B 1 -19,-2.8 -19,-2.7 -2,-0.5 2,-0.4 -0.943 12.7-176.9-111.9 134.1 -27.6 -9.0 -29.5 110 110 A N E -FI 15 89B 0 -95,-2.0 -95,-2.7 -2,-0.4 -21,-0.2 -0.993 6.0-141.8-137.2 142.7 -27.6 -10.5 -26.1 111 111 A W E + I 0 88B 10 -23,-1.8 -23,-2.8 -2,-0.4 2,-0.1 -0.966 58.9 37.3-157.6 162.2 -26.1 -13.6 -24.5 112 112 A P - 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