==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SUGAR BINDING PROTEIN 05-SEP-07 2R61 . COMPND 2 MOLECULE: EXOTOXIN 3; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR H.M.BAKER . 195 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11174.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 27.2 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 2.1 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 0.5 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 . 24 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 17 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 13.3 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 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 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 0 0 PARALLEL BRIDGES PER LADDER . 2 0 3 1 1 2 0 1 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 . 1 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 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 8 A E 0 0 111 0, 0.0 2,-1.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 159.2 5.9 14.0 50.0 2 9 A N - 0 0 158 148,-0.0 147,-0.1 147,-0.0 146,-0.0 -0.514 360.0-166.0-105.9 64.4 6.6 16.6 47.3 3 10 A V - 0 0 14 -2,-1.0 5,-0.0 145,-0.4 146,-0.0 -0.097 14.3-119.2 -75.0 146.0 7.9 14.5 44.4 4 11 A T >> - 0 0 79 1,-0.1 3,-1.6 3,-0.0 4,-1.6 -0.200 34.5 -99.1 -73.5 167.5 9.8 15.7 41.1 5 12 A K H 3> S+ 0 0 141 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.732 118.3 63.5 -66.1 -21.2 8.5 15.2 37.6 6 13 A D H 3> S+ 0 0 94 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.775 104.2 48.6 -73.7 -26.3 10.7 12.1 36.9 7 14 A I H <> S+ 0 0 10 -3,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.879 110.0 50.8 -73.8 -42.8 8.8 10.3 39.7 8 15 A F H X S+ 0 0 83 -4,-1.6 4,-2.8 1,-0.2 5,-0.2 0.967 110.6 50.1 -53.3 -50.1 5.5 11.4 38.1 9 16 A D H X S+ 0 0 72 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.864 110.5 49.6 -60.0 -37.6 6.7 10.0 34.7 10 17 A L H X S+ 0 0 12 -4,-1.3 4,-2.4 2,-0.2 -1,-0.2 0.893 111.2 49.1 -67.3 -42.1 7.7 6.7 36.4 11 18 A R H X S+ 0 0 80 -4,-2.6 4,-1.3 1,-0.2 -2,-0.2 0.911 113.9 46.1 -61.1 -42.0 4.3 6.5 38.0 12 19 A D H < S+ 0 0 88 -4,-2.8 -2,-0.2 2,-0.2 -1,-0.2 0.806 112.7 50.7 -73.2 -30.3 2.6 7.2 34.6 13 20 A Y H >< S+ 0 0 33 -4,-2.0 3,-1.4 -5,-0.2 -2,-0.2 0.974 112.6 43.9 -68.4 -54.0 4.7 4.8 32.8 14 21 A Y H 3< S+ 0 0 0 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.585 115.4 46.4 -78.3 -12.9 4.2 1.9 35.1 15 22 A S T 3< S+ 0 0 47 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.329 93.5 106.8-105.6 13.4 0.4 2.4 35.5 16 23 A G S < S- 0 0 30 -3,-1.4 2,-0.2 -4,-0.2 -3,-0.1 -0.008 84.4 -74.1 -66.7-177.8 0.0 2.8 31.7 17 24 A A - 0 0 89 55,-0.0 2,-0.3 2,-0.0 55,-0.3 -0.524 47.6-174.9 -78.1 147.9 -1.5 0.2 29.5 18 25 A S - 0 0 43 -2,-0.2 2,-0.4 53,-0.1 53,-0.2 -0.925 8.3-152.6-133.0 166.5 0.4 -3.0 28.7 19 26 A K E -A 70 0A 114 51,-2.4 51,-2.7 -2,-0.3 2,-0.6 -0.991 6.6-144.9-145.9 128.0 -0.6 -5.8 26.3 20 27 A E E -A 69 0A 93 -2,-0.4 2,-0.5 49,-0.2 49,-0.2 -0.866 13.8-167.1 -95.0 113.9 0.3 -9.6 26.3 21 28 A L E -A 68 0A 12 47,-3.0 47,-2.2 -2,-0.6 2,-0.3 -0.879 11.2-165.8 -96.3 132.8 0.7 -11.1 22.8 22 29 A K E - 0 0 95 -2,-0.5 45,-0.2 45,-0.2 44,-0.1 -0.912 58.8 -7.2-124.1 148.8 0.8 -14.9 22.8 23 30 A N E S+ 0 0 96 -2,-0.3 42,-0.3 42,-0.2 2,-0.2 0.792 88.9 156.0 38.2 42.2 1.9 -17.5 20.2 24 31 A V E -A 66 0A 15 42,-2.3 42,-2.7 40,-0.1 2,-0.6 -0.655 43.9-124.5 -94.0 153.9 2.2 -14.7 17.5 25 32 A T E - 0 0 39 -2,-0.2 2,-0.3 39,-0.2 37,-0.0 -0.890 29.3-168.9 -98.1 121.2 4.3 -14.8 14.4 26 33 A G E -A 63 0A 0 37,-1.9 37,-1.9 -2,-0.6 2,-0.4 -0.844 10.5-143.2-112.5 152.2 6.8 -11.9 14.0 27 34 A Y E -AB 62 38A 68 11,-3.6 11,-2.7 -2,-0.3 35,-0.2 -0.920 19.3-120.5-116.4 131.4 8.9 -10.9 11.0 28 35 A R E + B 0 37A 49 33,-2.6 2,-0.3 -2,-0.4 9,-0.2 -0.452 37.4 165.9 -73.0 141.6 12.4 -9.5 11.2 29 36 A Y E - B 0 36A 82 7,-1.6 7,-2.7 -2,-0.2 2,-0.4 -0.955 17.0-164.8-158.6 125.9 13.0 -6.0 9.7 30 37 A S E + B 0 35A 68 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.952 11.5 170.6-115.2 144.6 16.0 -3.6 10.1 31 38 A K S S- 0 0 113 3,-1.2 3,-0.4 -2,-0.4 -2,-0.0 -0.833 72.0 -2.0-154.9 110.9 15.8 0.1 9.2 32 39 A G S S- 0 0 77 -2,-0.3 3,-0.1 1,-0.2 0, 0.0 0.879 125.0 -61.4 75.5 40.5 18.7 2.5 10.0 33 40 A G S S+ 0 0 70 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.666 111.5 112.3 60.6 19.8 20.8 -0.0 11.8 34 41 A K - 0 0 107 -3,-0.4 -3,-1.2 17,-0.0 2,-0.5 -0.838 63.6-126.4-114.0 158.9 18.2 -0.7 14.5 35 42 A H E +BC 30 50A 63 15,-0.6 15,-3.3 -2,-0.3 2,-0.3 -0.927 30.7 171.0-118.7 131.4 16.4 -4.1 14.8 36 43 A Y E -BC 29 49A 19 -7,-2.7 -7,-1.6 -2,-0.5 2,-0.4 -0.790 28.7-138.2-128.1 162.4 12.7 -4.6 14.9 37 44 A L E -BC 28 48A 0 11,-2.4 11,-2.0 -2,-0.3 2,-0.3 -0.998 27.3-179.4-116.3 130.3 10.0 -7.2 14.8 38 45 A I E -B 27 0A 58 -11,-2.7 -11,-3.6 -2,-0.4 8,-0.1 -0.798 10.6-153.2-122.3 168.4 6.9 -6.5 12.7 39 46 A F - 0 0 16 -2,-0.3 2,-0.3 4,-0.2 -1,-0.2 0.764 37.1 -50.3-112.8 -87.5 3.7 -8.5 12.0 40 47 A D B > -F 43 0B 69 3,-0.7 3,-1.3 1,-0.2 5,-0.2 -0.990 41.9-106.3-161.1 148.7 1.3 -8.6 9.2 41 48 A A T 3 S+ 0 0 105 -2,-0.3 -1,-0.2 1,-0.2 -2,-0.1 0.940 124.7 50.2 -42.4 -45.6 -0.8 -6.3 7.1 42 49 A H T 3 S+ 0 0 171 1,-0.1 2,-0.8 -3,-0.1 -1,-0.2 0.545 96.8 70.0 -76.4 -17.0 -3.7 -7.7 9.2 43 50 A Q B < -F 40 0B 67 -3,-1.3 2,-2.7 2,-0.1 -3,-0.7 -0.852 61.8-166.7-111.0 94.1 -2.2 -7.3 12.7 44 51 A A + 0 0 105 -2,-0.8 2,-0.1 -5,-0.1 -3,-0.1 -0.302 38.8 148.8 -75.0 54.8 -2.2 -3.6 13.5 45 52 A F - 0 0 64 -2,-2.7 -6,-0.2 -5,-0.2 2,-0.1 -0.471 55.2 -86.7 -91.2 163.4 0.1 -4.2 16.5 46 53 A T - 0 0 31 -2,-0.1 2,-0.2 1,-0.1 35,-0.1 -0.460 48.3-109.2 -64.5 135.4 2.8 -2.0 18.1 47 54 A R E - d 0 81A 78 33,-0.8 35,-2.2 -2,-0.1 2,-0.6 -0.505 30.0-141.1 -62.8 132.7 6.3 -2.4 16.5 48 55 A I E -Cd 37 82A 0 -11,-2.0 -11,-2.4 -2,-0.2 2,-0.5 -0.872 5.2-151.0-101.2 120.7 8.8 -4.2 18.7 49 56 A Q E -Cd 36 83A 35 33,-2.9 35,-3.1 -2,-0.6 -13,-0.3 -0.789 22.4-165.1 -85.1 131.2 12.4 -2.9 18.8 50 57 A I E -C 35 0A 3 -15,-3.3 -15,-0.6 -2,-0.5 2,-0.2 -0.737 6.2-132.0-118.8 172.1 14.7 -5.8 19.6 51 58 A F >> - 0 0 41 -2,-0.2 4,-1.9 -17,-0.1 3,-1.0 -0.456 33.6 -90.2-119.3 174.5 18.4 -6.1 20.7 52 59 A G H 3> S+ 0 0 49 1,-0.3 4,-1.5 2,-0.2 -2,-0.0 0.904 123.7 52.1 -51.9 -47.7 21.6 -8.0 20.0 53 60 A K H 34 S+ 0 0 77 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.671 106.2 56.1 -66.8 -19.1 20.7 -10.8 22.4 54 61 A D H X> S+ 0 0 0 -3,-1.0 3,-2.2 2,-0.2 4,-0.5 0.924 102.3 54.4 -77.3 -48.0 17.4 -11.2 20.7 55 62 A I H >< S+ 0 0 43 -4,-1.9 3,-1.7 1,-0.3 -2,-0.2 0.896 97.1 65.0 -48.1 -44.3 18.9 -11.8 17.3 56 63 A E T 3< S+ 0 0 175 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.631 111.4 37.1 -61.5 -9.6 21.0 -14.6 18.7 57 64 A R T <4 S+ 0 0 91 -3,-2.2 -1,-0.3 -4,-0.1 2,-0.2 0.352 105.9 80.9-121.6 2.0 17.8 -16.5 19.3 58 65 A L S << S- 0 0 21 -3,-1.7 2,-0.2 -4,-0.5 5,-0.1 -0.668 75.2-110.0-109.4 165.0 15.7 -15.5 16.3 59 66 A K - 0 0 139 -2,-0.2 -31,-0.2 2,-0.1 -2,-0.1 -0.614 38.7 -91.8-101.9 154.8 15.7 -16.7 12.7 60 67 A A S S- 0 0 98 -2,-0.2 3,-0.1 1,-0.1 -1,-0.1 0.711 102.9 -34.6 -23.6 -47.8 16.8 -15.0 9.4 61 68 A R S S+ 0 0 187 1,-0.3 -33,-2.6 -34,-0.1 2,-0.4 0.496 117.6 56.9-150.0 -69.0 13.2 -13.6 8.9 62 69 A K E -A 27 0A 121 -35,-0.2 -1,-0.3 -4,-0.1 -35,-0.2 -0.752 52.9-176.9 -92.5 138.3 9.9 -15.4 9.9 63 70 A N E -A 26 0A 4 -37,-1.9 -37,-1.9 -2,-0.4 3,-0.3 -0.752 2.1-173.2-139.4 80.7 9.4 -16.4 13.5 64 71 A P E + 0 0 71 0, 0.0 -39,-0.2 0, 0.0 -40,-0.1 -0.108 60.6 36.9 -71.5 170.9 6.3 -18.2 14.7 65 72 A G E S+ 0 0 11 -42,-0.3 24,-2.2 1,-0.2 2,-0.2 0.752 76.0 150.9 69.4 34.4 5.3 -19.1 18.2 66 73 A L E -AE 24 88A 0 -42,-2.7 -42,-2.3 -3,-0.3 2,-0.5 -0.609 36.9-149.6 -97.8 159.2 6.4 -16.1 20.1 67 74 A D E - E 0 87A 9 20,-2.8 20,-2.4 -45,-0.2 2,-0.5 -0.993 19.5-170.6-122.3 125.6 5.1 -14.4 23.2 68 75 A I E -AE 21 86A 3 -47,-2.2 -47,-3.0 -2,-0.5 2,-0.8 -0.954 19.1-154.1-119.8 133.1 5.6 -10.7 23.4 69 76 A F E -A 20 0A 2 16,-2.0 2,-0.4 -2,-0.5 -49,-0.2 -0.888 26.7-160.1-102.5 106.4 5.0 -8.4 26.4 70 77 A V E +A 19 0A 6 -51,-2.7 -51,-2.4 -2,-0.8 2,-0.4 -0.724 21.5 172.3 -94.6 126.6 4.2 -5.0 24.8 71 78 A V - 0 0 4 -2,-0.4 12,-0.4 -53,-0.2 -53,-0.1 -0.955 34.5-125.7-128.8 113.0 4.5 -1.5 26.5 72 79 A K - 0 0 140 -2,-0.4 10,-0.2 -55,-0.3 -56,-0.1 -0.312 24.1-164.9 -58.4 134.0 4.0 1.6 24.2 73 80 A E - 0 0 23 8,-2.1 -1,-0.1 1,-0.2 2,-0.1 0.672 32.1 -96.2-106.9 -17.5 7.0 3.8 24.6 74 81 A A - 0 0 77 7,-0.2 7,-0.5 0, 0.0 -1,-0.2 -0.245 56.8 -46.0 103.5 160.3 6.3 7.4 23.1 75 82 A E + 0 0 145 1,-0.1 5,-0.2 5,-0.1 0, 0.0 -0.363 43.6 158.0 -86.5 132.4 7.2 8.9 19.8 76 83 A N 0 0 124 3,-1.5 -1,-0.1 -2,-0.2 4,-0.1 0.614 360.0 360.0 -94.7 -99.6 10.2 9.0 17.5 77 84 A R 0 0 207 2,-0.2 -1,-0.1 0, 0.0 3,-0.1 0.229 360.0 360.0 -29.2 360.0 9.9 9.7 13.7 78 ! 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 79 87 A T 0 0 60 0, 0.0 -3,-1.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 163.8 6.2 6.5 15.2 80 88 A V + 0 0 47 -5,-0.2 -33,-0.8 -4,-0.1 2,-0.3 -0.611 360.0 173.2 -89.8 137.9 5.4 4.3 18.4 81 89 A F E -d 47 0A 21 -7,-0.5 -8,-2.1 -2,-0.3 2,-0.4 -0.891 24.9-143.8-134.6 157.9 7.6 1.4 19.5 82 90 A S E -d 48 0A 0 -35,-2.2 -33,-2.9 -2,-0.3 2,-0.6 -0.990 25.2-127.8-123.5 139.2 7.9 -1.1 22.4 83 91 A Y E -d 49 0A 70 -12,-0.4 -33,-0.2 -2,-0.4 2,-0.1 -0.754 54.7 -55.5 -92.1 117.4 11.4 -2.2 23.6 84 92 A G + 0 0 0 -35,-3.1 96,-0.2 -2,-0.6 -15,-0.1 -0.289 63.1 142.5 67.4-133.8 12.1 -6.0 23.9 85 93 A G + 0 0 1 94,-2.0 -16,-2.0 1,-0.2 2,-0.3 0.548 35.0 147.6 64.7 12.3 9.9 -8.3 25.9 86 94 A V E +E 68 0A 4 -18,-0.2 2,-0.3 41,-0.1 -18,-0.2 -0.600 13.1 156.6 -79.7 134.3 10.2 -11.2 23.4 87 95 A T E -E 67 0A 4 -20,-2.4 -20,-2.8 -2,-0.3 2,-0.3 -0.910 42.2 -97.9-142.9 168.3 10.1 -14.9 24.7 88 96 A K E -E 66 0A 67 -2,-0.3 38,-0.5 -22,-0.2 -22,-0.2 -0.693 44.8-104.1 -88.4 147.6 9.2 -18.3 23.2 89 97 A K - 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