==== 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 06-SEP-07 2Z8L . COMPND 2 MOLECULE: EXOTOXIN 3; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR H.M.BAKER,I.BASU,M.C.CHUNG,T.CARADOC DAVIES,J.D.FRASER,E.N.B . 192 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11202.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 30.7 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 . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.6 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 . 19 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 10.9 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+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 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 PARALLEL BRIDGES PER LADDER . 1 1 2 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 13 A D >> 0 0 137 0, 0.0 4,-1.7 0, 0.0 3,-0.7 0.000 360.0 360.0 360.0 144.5 5.7 34.1 4.5 2 14 A I H 3> + 0 0 20 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.832 360.0 55.3 -52.2 -36.1 2.5 34.7 6.5 3 15 A F H 3> S+ 0 0 125 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.851 105.0 51.7 -72.5 -29.1 0.4 34.5 3.4 4 16 A D H <> S+ 0 0 106 -3,-0.7 4,-1.9 2,-0.2 -1,-0.2 0.864 109.7 50.2 -69.4 -37.1 1.8 31.1 2.5 5 17 A L H X S+ 0 0 22 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.934 113.4 46.4 -64.6 -46.2 0.9 29.9 6.0 6 18 A R H X S+ 0 0 92 -4,-2.3 4,-0.9 1,-0.2 -2,-0.2 0.917 111.4 50.3 -61.2 -42.8 -2.6 31.2 5.6 7 19 A D H < S+ 0 0 89 -4,-2.3 3,-0.4 1,-0.2 4,-0.3 0.873 106.6 56.4 -71.4 -33.3 -3.0 29.7 2.1 8 20 A Y H >< S+ 0 0 35 -4,-1.9 3,-1.1 1,-0.2 -1,-0.2 0.951 112.3 41.0 -56.4 -50.5 -1.9 26.3 3.4 9 21 A Y H 3< S+ 0 0 0 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.529 112.7 55.2 -82.9 -2.5 -4.6 26.2 6.1 10 22 A S T 3< S+ 0 0 44 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.343 96.2 96.0-101.5 -1.6 -7.2 27.7 3.7 11 23 A G S < S- 0 0 27 -3,-1.1 -3,-0.1 -4,-0.3 123,-0.0 -0.139 82.7 -67.0 -91.4-177.8 -6.6 25.0 1.2 12 24 A A + 0 0 93 -2,-0.0 55,-0.4 55,-0.0 2,-0.3 -0.285 47.0 169.4 -74.5 148.2 -8.2 21.7 0.4 13 25 A S - 0 0 46 53,-0.1 2,-0.3 2,-0.0 53,-0.2 -0.949 12.4-158.2-145.3 163.2 -8.2 18.6 2.6 14 26 A K E -A 65 0A 88 51,-2.1 51,-3.0 -2,-0.3 2,-0.6 -0.994 13.8-140.8-149.1 147.0 -10.0 15.3 2.6 15 27 A E E -A 64 0A 36 -2,-0.3 2,-0.4 49,-0.2 49,-0.2 -0.951 19.7-160.3-105.9 116.3 -10.9 12.5 5.1 16 28 A L E -A 63 0A 41 47,-3.0 47,-2.3 -2,-0.6 2,-0.4 -0.826 12.4-149.4-100.0 137.1 -10.6 9.0 3.6 17 29 A K E - 0 0 143 -2,-0.4 45,-0.2 45,-0.2 44,-0.1 -0.926 59.0 -6.7-118.1 138.7 -12.5 6.3 5.4 18 30 A N E S+ 0 0 92 -2,-0.4 2,-0.3 43,-0.3 44,-0.2 0.898 82.6 158.9 52.4 52.9 -11.9 2.6 5.9 19 31 A V E -A 61 0A 24 42,-2.8 42,-2.5 -3,-0.2 2,-0.6 -0.685 40.6-125.0-105.6 157.1 -8.9 2.3 3.6 20 32 A T E - 0 0 47 -2,-0.3 15,-0.4 39,-0.2 2,-0.4 -0.922 25.9-160.9-106.0 121.0 -6.1 -0.4 3.6 21 33 A G E -A 58 0A 0 37,-2.3 37,-2.5 -2,-0.6 2,-0.5 -0.825 7.5-147.0-103.3 139.5 -2.6 1.0 3.9 22 34 A Y E -AB 57 33A 68 11,-2.5 11,-2.4 -2,-0.4 2,-0.3 -0.935 19.1-139.2-110.0 127.0 0.6 -0.9 2.9 23 35 A R E + B 0 32A 70 33,-2.7 2,-0.3 -2,-0.5 9,-0.2 -0.586 34.0 139.0 -91.8 139.2 3.6 -0.2 5.0 24 36 A Y E - B 0 31A 51 7,-2.0 7,-2.9 -2,-0.3 2,-0.3 -0.978 32.6-133.4-161.0 175.4 7.2 0.2 3.8 25 37 A S E + B 0 30A 62 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.986 15.6 177.7-139.5 145.6 10.4 2.1 4.2 26 38 A K E > S- B 0 29A 144 3,-2.0 3,-2.0 -2,-0.3 -2,-0.0 -0.968 71.6 -6.8-147.1 129.3 12.9 3.8 1.9 27 39 A G T 3 S- 0 0 92 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.849 128.3 -53.8 55.8 39.6 15.9 5.9 2.7 28 40 A G T 3 S+ 0 0 73 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.601 115.1 114.7 71.0 8.3 15.2 5.9 6.4 29 41 A K E < -B 26 0A 15 -3,-2.0 -3,-2.0 17,-0.0 2,-0.4 -0.832 57.0-141.7-104.4 154.9 11.6 7.3 5.8 30 42 A H E +BC 25 45A 61 15,-0.5 15,-2.7 -2,-0.3 2,-0.3 -0.934 23.9 176.8-123.6 135.7 8.5 5.3 6.7 31 43 A Y E -BC 24 44A 26 -7,-2.9 -7,-2.0 -2,-0.4 2,-0.4 -0.920 28.1-149.5-137.8 160.4 5.4 5.3 4.6 32 44 A L E -BC 23 43A 0 11,-2.4 11,-3.1 -2,-0.3 2,-0.4 -0.998 23.8-166.1-125.4 131.3 1.9 3.9 4.1 33 45 A I E +BC 22 42A 40 -11,-2.4 -11,-2.5 -2,-0.4 2,-0.3 -0.932 10.7 170.5-118.1 146.1 0.7 3.6 0.5 34 46 A F E - C 0 41A 7 7,-2.3 7,-2.2 -2,-0.4 2,-0.4 -0.926 17.1-141.8-145.0 169.6 -2.8 3.0 -0.7 35 47 A D E + C 0 40A 93 -15,-0.4 2,-0.3 -2,-0.3 5,-0.2 -0.989 17.2 169.7-136.6 149.7 -4.7 3.1 -3.9 36 48 A K E > S+ C 0 39A 126 3,-2.4 3,-1.1 -2,-0.4 -2,-0.0 -0.953 75.8 4.3-157.3 137.9 -8.1 4.1 -5.2 37 49 A H T 3 S- 0 0 154 -2,-0.3 3,-0.1 1,-0.2 -1,-0.0 0.843 130.3 -60.5 49.0 42.6 -9.4 4.5 -8.7 38 50 A Q T 3 S+ 0 0 196 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.826 116.4 112.3 58.1 32.7 -6.0 3.1 -10.0 39 51 A K E < -C 36 0A 130 -3,-1.1 -3,-2.4 2,-0.0 2,-0.3 -0.987 59.2-134.4-132.5 150.1 -4.2 6.0 -8.3 40 52 A F E -C 35 0A 108 -2,-0.3 36,-1.4 -5,-0.2 2,-0.4 -0.686 10.9-165.6-105.0 152.9 -1.8 6.0 -5.4 41 53 A T E -Cd 34 76A 17 -7,-2.2 -7,-2.3 -2,-0.3 2,-0.5 -0.994 11.2-157.8-130.8 131.7 -1.6 8.1 -2.3 42 54 A R E -Cd 33 77A 74 34,-2.7 36,-1.8 -2,-0.4 2,-0.5 -0.960 5.6-165.9-116.1 125.0 1.6 7.9 -0.2 43 55 A I E -Cd 32 78A 0 -11,-3.1 -11,-2.4 -2,-0.5 2,-0.4 -0.946 14.8-138.3-111.0 125.3 1.5 9.0 3.4 44 56 A Q E -Cd 31 79A 46 34,-2.5 36,-3.3 -2,-0.5 2,-0.4 -0.725 19.7-147.4 -83.3 134.4 4.7 9.6 5.4 45 57 A I E -C 30 0A 7 -15,-2.7 -15,-0.5 -2,-0.4 2,-0.3 -0.830 17.7-174.1-106.8 140.5 4.5 8.2 8.9 46 58 A F > + 0 0 11 -2,-0.4 3,-1.0 126,-0.1 4,-0.2 -0.830 37.4 2.6-130.7 161.1 6.3 9.8 11.9 47 59 A G T > S- 0 0 36 -2,-0.3 3,-1.7 1,-0.2 4,-0.1 -0.104 117.9 -22.9 70.5-155.1 7.0 9.2 15.5 48 60 A K T >> S+ 0 0 180 1,-0.3 3,-1.5 2,-0.2 4,-0.8 0.644 121.8 81.9 -74.7 -5.3 6.0 6.2 17.5 49 61 A D H <> S+ 0 0 11 -3,-1.0 4,-1.6 1,-0.2 -1,-0.3 0.709 73.0 83.0 -61.0 -18.6 3.2 5.6 14.9 50 62 A I H <4 S+ 0 0 57 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.762 102.6 27.1 -61.1 -24.9 6.1 4.0 12.9 51 63 A E H <4 S+ 0 0 110 -3,-1.5 3,-0.3 -4,-0.1 -1,-0.2 0.458 104.0 72.6-120.7 -2.3 5.6 0.7 14.9 52 64 A R H < S+ 0 0 109 -4,-0.8 2,-0.9 1,-0.3 -2,-0.2 0.833 105.8 49.9 -64.3 -35.7 1.9 0.9 15.8 53 65 A L S < S+ 0 0 10 -4,-1.6 -1,-0.3 1,-0.1 5,-0.1 -0.845 74.1 137.1 -97.4 89.1 1.9 0.1 12.1 54 66 A K + 0 0 141 -2,-0.9 2,-0.3 -3,-0.3 -1,-0.1 0.166 48.1 81.8-120.8 13.0 4.4 -2.8 12.2 55 67 A T S S- 0 0 73 1,-0.1 -32,-0.3 -3,-0.1 3,-0.0 -0.863 78.7-127.9-114.6 154.6 2.5 -5.1 9.8 56 68 A R S S+ 0 0 140 -2,-0.3 -33,-2.7 1,-0.1 2,-0.5 0.966 96.9 45.5 -63.6 -53.0 2.6 -4.9 6.0 57 69 A K E -A 22 0A 118 -35,-0.2 -35,-0.2 -37,-0.0 -1,-0.1 -0.845 67.0-177.5-102.7 126.0 -1.2 -4.8 5.3 58 70 A N E -A 21 0A 11 -37,-2.5 -37,-2.3 -2,-0.5 3,-0.3 -0.827 7.5-175.3-129.2 88.9 -3.2 -2.4 7.5 59 71 A P E + 0 0 85 0, 0.0 -39,-0.2 0, 0.0 -40,-0.1 -0.301 56.9 39.5 -78.4 164.7 -6.9 -2.4 7.0 60 72 A G E S+ 0 0 12 1,-0.2 25,-2.5 -42,-0.2 2,-0.3 0.826 75.8 151.6 73.2 37.3 -9.5 -0.2 8.5 61 73 A L E -AE 19 84A 7 -42,-2.5 -42,-2.8 -3,-0.3 2,-0.4 -0.712 36.7-151.8 -99.1 152.0 -7.7 3.1 8.5 62 74 A D E - E 0 83A 13 21,-2.9 21,-2.9 -2,-0.3 2,-0.4 -0.954 19.5-164.7-111.9 136.1 -9.1 6.6 8.4 63 75 A I E -AE 16 82A 0 -47,-2.3 -47,-3.0 -2,-0.4 2,-0.8 -0.985 17.0-152.1-128.0 128.7 -6.6 9.2 6.8 64 76 A F E -A 15 0A 2 17,-2.5 2,-0.4 -2,-0.4 -49,-0.2 -0.874 26.9-162.5 -95.9 110.9 -6.7 13.0 6.9 65 77 A V E +A 14 0A 1 -51,-3.0 -51,-2.1 -2,-0.8 2,-0.4 -0.817 22.6 173.3-105.0 128.6 -5.0 14.0 3.7 66 78 A V - 0 0 5 -2,-0.4 13,-0.4 -53,-0.2 2,-0.2 -0.987 39.7-119.8-127.3 116.5 -3.6 17.5 2.9 67 79 A K + 0 0 101 -2,-0.4 11,-0.2 -55,-0.4 3,-0.1 -0.410 39.0 167.3 -62.1 123.2 -1.7 17.5 -0.4 68 80 A E S S- 0 0 54 9,-3.0 2,-0.3 1,-0.5 -1,-0.2 0.696 70.7 -9.1-100.9 -35.1 1.9 18.4 0.1 69 81 A A E -F 77 0A 52 8,-1.2 8,-2.7 2,-0.0 -1,-0.5 -0.974 57.2-160.8-155.0 159.8 3.1 17.3 -3.3 70 82 A E E -F 76 0A 89 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -0.974 11.8-150.1-147.2 140.0 1.9 15.5 -6.4 71 83 A N > - 0 0 51 4,-1.5 3,-1.6 -2,-0.3 -2,-0.0 -0.388 38.0 -90.6-103.1-178.7 3.8 13.9 -9.3 72 84 A R T 3 S+ 0 0 229 1,-0.3 -1,-0.0 2,-0.2 0, 0.0 0.685 124.8 59.6 -68.6 -21.4 3.0 13.3 -13.0 73 85 A N T 3 S- 0 0 132 2,-0.1 -1,-0.3 -34,-0.0 -33,-0.2 0.506 119.3-114.2 -79.1 -7.8 1.5 9.9 -12.2 74 86 A G < + 0 0 16 -3,-1.6 2,-0.5 1,-0.3 -2,-0.2 0.673 61.3 158.3 81.4 17.7 -0.9 11.8 -10.1 75 87 A T - 0 0 14 -36,-0.1 -4,-1.5 -34,-0.1 2,-0.3 -0.672 32.0-144.8 -73.9 123.5 0.4 10.2 -6.9 76 88 A V E -dF 41 70A 11 -36,-1.4 -34,-2.7 -2,-0.5 2,-0.4 -0.706 8.5-153.4 -93.8 138.0 -0.5 12.5 -4.0 77 89 A F E +dF 42 69A 40 -8,-2.7 -9,-3.0 -2,-0.3 -8,-1.2 -0.938 20.3 164.5-113.3 135.8 1.9 12.9 -1.0 78 90 A S E -d 43 0A 2 -36,-1.8 -34,-2.5 -2,-0.4 2,-0.5 -0.956 31.7-117.5-147.5 157.7 0.8 13.8 2.5 79 91 A Y E -d 44 0A 74 -13,-0.4 -34,-0.2 -2,-0.3 -13,-0.1 -0.894 60.5 -51.6-105.2 123.3 2.2 13.7 6.0 80 92 A G + 0 0 0 -36,-3.3 96,-0.3 -2,-0.5 95,-0.1 -0.203 67.3 133.1 60.4-148.0 0.7 11.7 8.9 81 93 A G + 0 0 1 94,-2.7 -17,-2.5 1,-0.2 2,-0.4 0.618 35.5 143.8 75.4 18.6 -3.0 11.9 9.7 82 94 A V E +E 63 0A 4 -19,-0.2 2,-0.3 93,-0.1 -19,-0.2 -0.760 17.3 161.9 -92.9 130.2 -3.6 8.1 10.0 83 95 A T E -E 62 0A 2 -21,-2.9 -21,-2.9 -2,-0.4 2,-0.3 -0.915 42.9 -97.7-137.5 162.6 -6.0 6.8 12.6 84 96 A K E -E 61 0A 87 -2,-0.3 38,-0.4 -23,-0.2 -23,-0.2 -0.652 47.7-109.2 -74.5 143.1 -8.0 3.6 13.2 85 97 A K - 0 0 92 -25,-2.5 -1,-0.1 -2,-0.3 -23,-0.1 -0.242 49.1 -76.6 -66.8 161.7 -11.5 3.8 12.1 86 98 A N - 0 0 41 1,-0.2 -1,-0.2 33,-0.1 34,-0.0 -0.340 29.6-159.3 -60.1 137.8 -14.3 4.0 14.7 87 99 A Q S S+ 0 0 190 -3,-0.1 -1,-0.2 -2,-0.0 2,-0.1 0.760 79.4 64.8 -83.7 -32.7 -15.1 0.7 16.5 88 100 A G S S- 0 0 30 -3,-0.0 2,-0.5 0, 0.0 33,-0.1 -0.371 81.3-131.4 -81.2 169.8 -18.5 2.2 17.4 89 101 A A - 0 0 100 -2,-0.1 2,-0.3 0, 0.0 -2,-0.0 -0.994 30.6-168.3-125.2 121.9 -21.3 3.3 15.1 90 102 A Y - 0 0 101 -2,-0.5 3,-0.1 29,-0.1 4,-0.1 -0.811 28.5-161.7-123.1 147.7 -22.6 6.8 15.9 91 103 A Y S S+ 0 0 227 -2,-0.3 2,-0.3 2,-0.1 -1,-0.1 0.463 83.2 4.6-105.9 -6.1 -25.6 8.8 14.8 92 104 A D S S- 0 0 88 27,-0.1 -1,-0.1 1,-0.0 0, 0.0 -0.897 104.9 -48.0-154.9-173.4 -24.1 12.1 15.8 93 105 A Y - 0 0 91 -2,-0.3 26,-0.2 1,-0.1 -2,-0.1 -0.308 40.2-145.6 -61.5 147.6 -20.9 13.6 17.2 94 106 A L S S+ 0 0 41 24,-2.1 2,-0.3 1,-0.2 25,-0.2 0.577 79.2 16.8 -97.2 -6.2 -19.4 11.8 20.2 95 107 A N B -G 118 0B 27 23,-1.2 23,-2.8 2,-0.1 -1,-0.2 -0.961 52.3-167.4-160.4 148.5 -18.0 14.9 21.9 96 108 A A - 0 0 21 -2,-0.3 21,-0.2 21,-0.2 3,-0.1 -0.497 20.1-174.8-137.8 63.4 -18.6 18.7 21.7 97 109 A P - 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