==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SUGAR BINDING PROTEIN 19-AUG-11 3ZYB . COMPND 2 MOLECULE: PA-I GALACTOPHILIC LECTIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR R.U.KADAM,M.BERGMANN,M.HURLEY,D.GARG,M.CACCIARINI,M.A.SWIDER . 977 11 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44838.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 596 61.0 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 . 348 35.6 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 . 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-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 . 2 0.2 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 . 113 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 100 10.2 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+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 . 10 19 6 10 8 12 1 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 6 5 13 3 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 A 0 0 119 0, 0.0 2,-0.4 0, 0.0 116,-0.2 0.000 360.0 360.0 360.0 169.5 18.4 -39.2 -37.2 2 2 A W E +A 116 0A 34 114,-3.0 114,-2.8 2,-0.0 2,-0.3 -0.967 360.0 178.8-128.1 142.7 19.5 -36.9 -34.4 3 3 A K E +A 115 0A 142 -2,-0.4 2,-0.3 112,-0.2 112,-0.2 -0.967 27.9 110.5-143.4 125.2 20.7 -37.6 -30.8 4 4 A G E -A 114 0A 19 110,-1.8 110,-2.9 -2,-0.3 2,-0.3 -0.943 55.0 -77.6-169.5-170.8 21.8 -35.0 -28.3 5 5 A E E -A 113 0A 96 -2,-0.3 2,-0.5 108,-0.2 108,-0.2 -0.824 21.0-155.5-111.4 148.7 21.3 -32.9 -25.2 6 6 A V E -A 112 0A 0 106,-1.9 106,-1.5 -2,-0.3 2,-0.1 -0.909 19.1-143.5-123.9 102.1 19.2 -29.9 -24.5 7 7 A L E > -A 111 0A 82 -2,-0.5 3,-1.6 104,-0.2 91,-0.4 -0.414 8.5-139.0 -68.0 135.2 20.4 -27.8 -21.6 8 8 A A T 3 S+ 0 0 0 102,-1.6 -1,-0.1 1,-0.3 103,-0.1 0.809 104.4 54.2 -61.7 -30.5 17.7 -26.2 -19.4 9 9 A N T 3 S+ 0 0 80 101,-0.4 2,-1.3 99,-0.2 -1,-0.3 0.409 80.5 105.2 -87.0 2.5 19.8 -23.0 -19.2 10 10 A N X + 0 0 43 -3,-1.6 3,-0.5 1,-0.2 88,-0.5 -0.674 42.2 174.8 -87.5 90.2 20.0 -22.7 -23.0 11 11 A E T 3 S+ 0 0 82 -2,-1.3 -1,-0.2 1,-0.2 89,-0.1 0.824 77.9 56.7 -66.0 -33.2 17.6 -19.9 -23.9 12 12 A A T 3 S- 0 0 87 -3,-0.1 -1,-0.2 1,-0.1 -2,-0.1 0.791 110.4-129.9 -68.8 -27.2 18.5 -19.9 -27.5 13 13 A G < - 0 0 9 -3,-0.5 2,-0.7 -6,-0.1 84,-0.2 -0.050 20.6 -72.3 95.5 160.5 17.6 -23.6 -27.7 14 14 A Q E -D 96 0B 64 82,-3.6 82,-2.7 -4,-0.1 2,-0.3 -0.825 42.6-146.2 -96.1 111.9 19.4 -26.7 -29.1 15 15 A V E -D 95 0B 85 -2,-0.7 80,-0.2 80,-0.2 2,-0.2 -0.600 17.8-161.4 -75.8 131.7 19.6 -26.8 -32.9 16 16 A T E - 0 0 9 78,-2.3 78,-0.1 -2,-0.3 -14,-0.0 -0.511 29.9-116.0-104.5 176.9 19.4 -30.3 -34.3 17 17 A S E S+ 0 0 79 -2,-0.2 2,-0.6 76,-0.1 78,-0.1 0.412 80.4 113.1 -91.1 0.6 20.3 -31.7 -37.7 18 18 A I E - 0 0 10 76,-0.3 76,-2.5 1,-0.0 2,-0.8 -0.645 48.0-168.2 -82.0 116.6 16.7 -32.6 -38.4 19 19 A I E -D 93 0B 77 -2,-0.6 2,-0.5 74,-0.2 74,-0.3 -0.877 15.7-145.2-104.4 102.3 15.1 -30.6 -41.2 20 20 A Y E -D 92 0B 4 72,-2.1 72,-2.0 -2,-0.8 3,-0.0 -0.541 20.9-169.9 -71.8 118.1 11.3 -31.2 -41.1 21 21 A N > - 0 0 72 -2,-0.5 3,-2.6 70,-0.2 70,-0.0 -0.750 36.7 -76.2-108.3 155.5 10.0 -31.2 -44.7 22 22 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 69,-0.1 -0.253 120.6 18.0 -50.5 121.8 6.3 -31.2 -45.9 23 23 A G T 3 S+ 0 0 55 1,-0.3 2,-0.1 63,-0.2 -3,-0.0 0.267 90.9 142.7 99.0 -9.9 4.8 -34.6 -45.4 24 24 A D < - 0 0 28 -3,-2.6 2,-0.5 1,-0.0 62,-0.4 -0.348 39.2-152.5 -65.8 141.4 7.5 -35.8 -43.0 25 25 A V E -B 119 0A 23 94,-0.5 94,-4.1 60,-0.1 2,-0.3 -0.979 20.7-171.5-112.3 126.0 6.5 -38.1 -40.1 26 26 A I E -BC 118 84A 0 58,-2.5 58,-3.6 -2,-0.5 2,-0.4 -0.892 18.1-156.3-123.8 150.7 8.7 -37.7 -37.0 27 27 A T E -B 117 0A 28 90,-3.0 90,-2.0 -2,-0.3 2,-0.4 -0.990 11.9-171.3-124.4 126.2 9.2 -39.5 -33.7 28 28 A I E -BC 116 81A 2 53,-2.4 53,-1.2 -2,-0.4 2,-0.5 -0.960 5.7-174.8-118.4 131.8 10.8 -37.8 -30.7 29 29 A V E -BC 115 80A 84 86,-2.5 86,-2.9 -2,-0.4 2,-0.4 -0.978 10.7-177.7-125.0 118.8 11.8 -39.5 -27.5 30 30 A A E +B 114 0A 8 49,-2.5 2,-0.3 -2,-0.5 84,-0.2 -0.921 6.2 164.9-120.0 141.9 13.1 -37.3 -24.6 31 31 A A E +B 113 0A 48 82,-2.4 82,-2.2 -2,-0.4 2,-0.2 -0.962 22.3 76.4-147.6 162.7 14.4 -38.2 -21.2 32 32 A G - 0 0 27 -2,-0.3 2,-0.4 80,-0.2 80,-0.2 -0.640 63.7 -80.6 127.0 177.6 16.3 -36.7 -18.3 33 33 A W + 0 0 181 78,-0.4 78,-1.4 -2,-0.2 2,-0.3 -0.978 44.0 162.1-125.8 131.7 16.0 -34.3 -15.3 34 34 A A E -GH 42 110C 0 8,-2.4 8,-2.9 -2,-0.4 2,-0.3 -0.939 19.5-147.5-143.2 162.9 16.2 -30.5 -15.4 35 35 A S E - H 0 109C 0 74,-2.8 74,-1.5 -2,-0.3 6,-0.1 -0.975 16.4-151.0-136.8 150.4 15.3 -27.5 -13.3 36 36 A Y S S- 0 0 28 -2,-0.3 72,-0.2 72,-0.2 71,-0.1 -0.031 85.7 -53.8-104.2 27.4 14.1 -23.9 -13.8 37 37 A G S S+ 0 0 30 1,-0.5 -2,-0.1 3,-0.2 68,-0.0 -0.419 106.8 101.3 138.4 -63.6 15.7 -22.7 -10.6 38 38 A P S S- 0 0 52 0, 0.0 -1,-0.5 0, 0.0 675,-0.0 -0.013 79.1-113.6 -54.5 159.5 14.5 -24.8 -7.6 39 39 A T S S+ 0 0 145 -3,-0.1 -2,-0.0 2,-0.1 -4,-0.0 0.834 94.3 88.9 -63.1 -32.8 16.7 -27.6 -6.1 40 40 A Q S S- 0 0 120 1,-0.1 2,-0.4 -4,-0.0 -3,-0.2 -0.218 71.5-139.4 -65.5 154.9 14.2 -30.1 -7.3 41 41 A K - 0 0 83 -6,-0.1 2,-0.3 -5,-0.1 -6,-0.2 -0.920 14.8-165.6-117.9 145.9 14.4 -31.7 -10.7 42 42 A W B -G 34 0C 30 -8,-2.9 -8,-2.4 -2,-0.4 5,-0.1 -0.787 17.7-114.1-123.3 168.8 11.5 -32.4 -13.2 43 43 A G > - 0 0 19 3,-0.5 3,-2.5 -2,-0.3 -10,-0.1 -0.190 51.8 -72.6 -91.0-173.1 11.1 -34.5 -16.3 44 44 A P T 3 S+ 0 0 15 0, 0.0 21,-2.7 0, 0.0 34,-0.3 0.591 130.0 61.1 -57.5 -13.1 10.4 -33.6 -20.0 45 45 A Q B 3 S-I 64 0D 115 1,-0.3 16,-0.5 19,-0.2 19,-0.4 0.553 98.7-149.4 -92.7 -10.5 6.8 -32.7 -18.9 46 46 A G < - 0 0 11 -3,-2.5 2,-0.8 17,-0.6 -3,-0.5 -0.361 41.8 -27.2 80.7-156.6 7.9 -30.0 -16.5 47 47 A D > - 0 0 15 15,-3.0 3,-1.5 1,-0.1 15,-0.5 -0.857 46.1-168.5-104.8 104.6 6.3 -28.9 -13.3 48 48 A R T 3 S+ 0 0 189 -2,-0.8 -1,-0.1 1,-0.3 -2,-0.0 0.672 90.1 51.4 -65.1 -16.5 2.5 -29.6 -13.3 49 49 A E T 3 S+ 0 0 159 13,-0.1 -1,-0.3 2,-0.1 -3,-0.0 0.493 87.0 99.6 -99.3 -5.8 2.2 -27.5 -10.2 50 50 A H S < S- 0 0 39 -3,-1.5 12,-0.4 12,-0.2 2,-0.2 -0.712 72.2-127.9 -87.9 128.9 4.1 -24.4 -11.5 51 51 A P - 0 0 37 0, 0.0 2,-0.6 0, 0.0 -2,-0.1 -0.468 22.3-111.0 -76.0 142.9 2.0 -21.5 -12.7 52 52 A D + 0 0 68 -2,-0.2 6,-0.0 1,-0.1 9,-0.0 -0.638 43.9 163.6 -74.6 116.5 2.6 -20.0 -16.2 53 53 A Q S S- 0 0 46 -2,-0.6 569,-0.3 925,-0.0 -1,-0.1 -0.173 80.2 -32.7-128.1 39.1 4.0 -16.5 -15.6 54 54 A G S S+ 0 0 30 1,-0.1 46,-0.1 47,-0.1 -2,-0.1 0.620 80.5 172.4 121.1 25.3 5.4 -15.8 -19.1 55 55 A L - 0 0 5 46,-0.2 46,-0.2 1,-0.1 3,-0.1 -0.224 42.1-124.2 -62.2 150.5 6.6 -19.1 -20.5 56 56 A I S S+ 0 0 47 44,-1.8 2,-0.4 1,-0.2 18,-0.4 0.716 106.2 41.3 -67.8 -20.2 7.8 -19.3 -24.1 57 57 A C > - 0 0 0 3,-0.1 3,-0.9 43,-0.1 -1,-0.2 -0.940 61.3-176.1-131.9 111.6 5.2 -22.0 -24.5 58 58 A H T 3 S+ 0 0 122 -2,-0.4 -1,-0.1 1,-0.2 -6,-0.1 0.463 82.4 68.9 -83.0 -0.9 1.8 -21.6 -22.9 59 59 A D T 3 S+ 0 0 71 15,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.327 101.3 47.0 -99.3 5.6 0.8 -25.0 -24.1 60 60 A A S < S- 0 0 13 -3,-0.9 -3,-0.1 4,-0.1 3,-0.1 -0.967 89.1 -96.6-143.2 158.4 3.2 -26.8 -21.8 61 61 A F > - 0 0 101 -16,-0.5 3,-1.8 -2,-0.3 38,-0.2 -0.346 53.2 -87.4 -70.5 154.1 4.2 -26.7 -18.1 62 62 A C T 3 S+ 0 0 0 -15,-0.5 -15,-3.0 -12,-0.4 38,-0.2 -0.435 118.1 28.7 -61.4 131.1 7.3 -24.8 -17.0 63 63 A G T 3 S+ 0 0 0 36,-3.0 -17,-0.6 1,-0.4 -1,-0.3 0.458 94.4 127.5 94.4 2.5 10.3 -27.0 -17.3 64 64 A A B < -I 45 0D 0 -3,-1.8 35,-3.0 -19,-0.4 2,-0.5 -0.483 65.5-103.3 -87.6 161.7 8.8 -29.1 -20.1 65 65 A L E +E 98 0B 0 -21,-2.7 12,-2.7 33,-0.2 13,-2.6 -0.738 45.1 168.5 -87.6 129.1 10.5 -29.7 -23.5 66 66 A V E -EF 97 76B 0 31,-3.0 31,-3.4 -2,-0.5 2,-0.3 -0.802 12.4-158.4-128.7 174.7 9.3 -27.7 -26.5 67 67 A M E -EF 96 75B 0 8,-2.2 8,-2.8 29,-0.3 2,-0.4 -0.962 11.4-139.3-149.0 164.1 10.5 -27.1 -30.0 68 68 A K E -E 95 0B 81 27,-2.1 27,-2.5 -2,-0.3 2,-0.6 -0.969 7.9-153.4-123.6 146.1 10.4 -24.8 -33.0 69 69 A I E S-E 94 0B 1 4,-0.4 22,-0.5 -2,-0.4 3,-0.3 -0.928 71.5 -44.3-118.8 105.5 10.2 -25.9 -36.7 70 70 A G S S- 0 0 31 23,-2.1 22,-0.2 -2,-0.6 25,-0.1 -0.598 122.7 -24.6 70.4-133.6 11.8 -23.2 -38.8 71 71 A N S S+ 0 0 161 20,-0.3 -1,-0.2 -2,-0.3 2,-0.1 -0.259 105.4 129.0-103.3 44.8 10.5 -19.8 -37.5 72 72 A S - 0 0 29 -3,-0.3 3,-0.1 1,-0.2 -2,-0.1 -0.358 64.0 -89.1 -90.2 173.5 7.3 -21.2 -36.0 73 73 A G - 0 0 55 1,-0.2 -4,-0.4 -2,-0.1 -1,-0.2 -0.222 62.3 -69.4 -72.6 171.5 5.9 -20.7 -32.5 74 74 A T - 0 0 31 -18,-0.4 -6,-0.2 -6,-0.1 -1,-0.2 -0.412 49.7-159.5 -66.9 136.2 6.8 -23.0 -29.7 75 75 A I E -F 67 0B 28 -8,-2.8 -8,-2.2 -2,-0.1 2,-0.1 -0.977 21.7-112.9-121.4 130.5 5.4 -26.5 -30.0 76 76 A P E +F 66 0B 31 0, 0.0 -10,-0.2 0, 0.0 -16,-0.0 -0.349 40.0 162.3 -60.5 132.9 5.0 -28.9 -27.0 77 77 A V > + 0 0 1 -12,-2.7 3,-2.0 -33,-0.2 -11,-0.2 0.671 12.8 158.2-116.3 -44.4 7.3 -32.0 -27.1 78 78 A N T 3 S- 0 0 45 -13,-2.6 -33,-0.2 -34,-0.3 3,-0.1 -0.226 79.0 -7.5 52.5-137.2 7.2 -33.2 -23.5 79 79 A T T 3 S- 0 0 74 1,-0.2 -49,-2.5 -50,-0.1 -1,-0.3 0.699 125.0 -83.7 -62.2 -19.2 8.2 -36.9 -23.2 80 80 A G E < -C 29 0A 21 -3,-2.0 2,-0.4 -51,-0.2 -1,-0.2 -0.831 38.6 -85.0 143.4-178.6 8.1 -37.0 -27.0 81 81 A L E -C 28 0A 28 -53,-1.2 -53,-2.4 -2,-0.2 2,-0.7 -0.991 26.8-144.5-129.7 135.2 6.0 -37.4 -30.1 82 82 A F E S- 0 0 153 -2,-0.4 -55,-0.2 1,-0.2 -56,-0.1 -0.872 78.2 -29.5-106.5 112.0 5.0 -40.6 -31.8 83 83 A R E S- 0 0 166 -2,-0.7 2,-0.3 1,-0.2 -1,-0.2 0.952 92.6-175.9 47.6 60.9 4.8 -40.6 -35.6 84 84 A W E -C 26 0A 53 -58,-3.6 -58,-2.5 -3,-0.2 2,-0.4 -0.650 21.8-155.3 -99.0 142.1 3.9 -36.9 -35.5 85 85 A V - 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