==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN BINDING PROTEIN 16-AUG-99 1CRZ . COMPND 2 MOLECULE: TOLB PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.ABERGEL,E.BOUVERET,J-M.CLAVERIE,K.BROWN,A.RIGAL, . 403 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16683.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 246 61.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 129 32.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 30 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 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 RESIDUES PER ALPHA HELIX . 0 2 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 0 0 PARALLEL BRIDGES PER LADDER . 0 2 4 3 3 3 1 3 1 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 6 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 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 7 A D 0 0 133 0, 0.0 379,-0.1 0, 0.0 378,-0.0 0.000 360.0 360.0 360.0 19.9 -1.7 -0.1 2.3 2 8 A S + 0 0 27 2,-0.1 378,-0.1 377,-0.1 37,-0.0 0.782 360.0 175.7 -96.1 -44.2 -5.0 -0.7 4.1 3 9 A G + 0 0 60 1,-0.1 2,-0.3 2,-0.0 378,-0.1 0.809 30.8 118.5 38.7 55.7 -6.4 2.7 2.9 4 10 A V S S- 0 0 91 1,-0.2 -1,-0.1 376,-0.2 -2,-0.1 -0.829 72.9 -95.1-138.6 173.3 -9.9 2.3 4.3 5 11 A D S S- 0 0 141 -2,-0.3 -1,-0.2 1,-0.0 2,-0.2 0.938 95.8 -18.5 -51.1 -98.8 -12.4 4.0 6.7 6 12 A S S S- 0 0 58 1,-0.2 36,-0.1 36,-0.0 377,-0.1 -0.414 84.2 -95.0-101.4-176.1 -12.0 2.0 10.0 7 13 A G - 0 0 14 34,-0.2 34,-0.3 1,-0.2 -1,-0.2 -0.108 59.2 -54.3 -90.8-168.3 -10.4 -1.4 10.3 8 14 A R E -a 41 0A 80 32,-2.4 34,-1.9 31,-0.1 -1,-0.2 -0.552 60.6-123.0 -69.8 114.5 -11.9 -4.9 10.4 9 15 A P E +a 42 0A 53 0, 0.0 61,-0.6 0, 0.0 2,-0.3 -0.259 39.4 174.3 -56.3 147.5 -14.6 -4.9 13.1 10 16 A I E -a 43 0A 1 32,-1.4 34,-2.3 59,-0.1 2,-0.6 -0.978 31.4-122.1-156.8 142.5 -13.8 -7.7 15.7 11 17 A G E +b 72 0B 0 60,-2.6 62,-3.8 -2,-0.3 2,-0.5 -0.806 26.1 179.4 -91.8 124.6 -15.4 -8.7 18.9 12 18 A V E -b 73 0B 7 -2,-0.6 62,-0.2 32,-0.3 37,-0.1 -0.918 13.1-163.8-125.1 103.2 -13.0 -8.6 21.9 13 19 A V - 0 0 0 60,-2.7 39,-0.1 -2,-0.5 3,-0.1 -0.600 31.3 -96.8 -89.0 143.3 -14.9 -9.6 25.0 14 20 A P - 0 0 26 0, 0.0 61,-0.3 0, 0.0 -1,-0.1 -0.337 50.8-106.6 -57.6 140.7 -13.5 -9.0 28.5 15 21 A F - 0 0 22 59,-0.1 61,-0.3 1,-0.1 2,-0.2 -0.407 34.4-102.9 -71.0 146.0 -11.8 -12.2 29.6 16 22 A Q E -c 76 0B 83 59,-3.2 61,-3.4 38,-0.3 2,-0.7 -0.501 28.9-153.6 -70.6 132.9 -13.6 -14.2 32.3 17 23 A W E +c 77 0B 55 -2,-0.2 61,-0.2 59,-0.2 -1,-0.1 -0.909 20.7 170.5-110.8 102.9 -12.0 -13.8 35.7 18 24 A A + 0 0 59 59,-1.4 -1,-0.2 -2,-0.7 60,-0.2 0.808 52.3 93.3 -80.2 -32.7 -12.7 -16.9 37.7 19 25 A G S S- 0 0 6 58,-0.7 -2,-0.0 1,-0.1 58,-0.0 -0.153 91.8 -84.3 -59.2 156.5 -10.4 -15.9 40.6 20 26 A P S S+ 0 0 121 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.129 94.8 3.3 -59.7 158.7 -11.9 -14.0 43.6 21 27 A G S S- 0 0 78 -3,-0.1 2,-0.2 2,-0.0 -4,-0.1 -0.397 114.6 -32.3 66.9-140.4 -12.5 -10.3 43.5 22 28 A A S S- 0 0 83 -2,-0.1 -4,-0.0 1,-0.1 0, 0.0 -0.613 74.4 -83.2-109.0 171.8 -11.6 -8.5 40.2 23 29 A A - 0 0 43 -2,-0.2 -1,-0.1 1,-0.1 3,-0.1 -0.471 26.1-130.6 -77.9 145.8 -8.9 -9.4 37.6 24 30 A P S S+ 0 0 34 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.595 92.1 8.8 -69.9 -9.7 -5.3 -8.2 38.0 25 31 A E S S- 0 0 46 89,-0.1 2,-1.3 90,-0.0 3,-0.2 -0.966 74.0-115.3-167.0 152.0 -5.4 -6.9 34.5 26 32 A D > + 0 0 70 -2,-0.3 4,-1.7 1,-0.2 5,-0.1 -0.703 36.2 172.7 -95.7 84.5 -7.9 -6.3 31.6 27 33 A I H > S+ 0 0 2 -2,-1.3 4,-2.4 1,-0.2 3,-0.2 0.912 78.5 51.0 -58.8 -48.3 -6.5 -8.7 29.0 28 34 A G H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.874 107.8 54.8 -58.2 -36.2 -9.4 -8.2 26.6 29 35 A G H > S+ 0 0 21 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.880 108.7 48.5 -63.8 -36.9 -8.8 -4.5 26.9 30 36 A I H X S+ 0 0 5 -4,-1.7 4,-2.9 -3,-0.2 -2,-0.2 0.923 110.7 49.3 -68.8 -44.4 -5.2 -5.1 25.9 31 37 A V H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.927 113.5 47.3 -61.2 -46.1 -6.0 -7.2 22.9 32 38 A A H X S+ 0 0 12 -4,-2.5 4,-2.6 -5,-0.2 5,-0.2 0.944 112.6 48.1 -62.4 -48.0 -8.6 -4.7 21.7 33 39 A A H X S+ 0 0 31 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.930 113.7 48.2 -59.3 -44.8 -6.2 -1.8 22.2 34 40 A D H X S+ 0 0 0 -4,-2.9 4,-1.3 2,-0.2 -2,-0.2 0.963 112.8 46.2 -59.5 -54.4 -3.4 -3.6 20.3 35 41 A L H <>S+ 0 0 0 -4,-2.8 6,-1.2 1,-0.2 5,-0.5 0.895 116.0 46.7 -56.0 -42.7 -5.6 -4.7 17.4 36 42 A R H ><5S+ 0 0 73 -4,-2.6 3,-2.3 -5,-0.2 -1,-0.2 0.899 104.5 61.1 -65.2 -42.7 -7.0 -1.1 17.2 37 43 A N H 3<5S+ 0 0 16 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.801 98.5 59.1 -54.8 -30.3 -3.5 0.4 17.4 38 44 A S T 3<5S- 0 0 0 -4,-1.3 -1,-0.3 -3,-0.4 342,-0.2 0.590 101.7-132.6 -77.6 -10.7 -2.6 -1.4 14.2 39 45 A G T < 5S+ 0 0 2 -3,-2.3 -3,-0.1 2,-0.3 -2,-0.1 0.386 87.2 101.2 72.5 -8.1 -5.3 0.3 12.3 40 46 A K S - 0 0 101 1,-0.2 3,-1.1 -2,-0.1 4,-0.4 -0.287 27.4-124.6 -54.7 137.4 -17.0 -0.8 21.8 46 52 A R G > S+ 0 0 102 1,-0.3 3,-0.5 2,-0.2 -1,-0.2 0.725 110.6 64.1 -59.6 -18.1 -17.5 -2.7 25.1 47 53 A A G 3 S+ 0 0 97 1,-0.2 -1,-0.3 3,-0.0 -2,-0.1 0.890 104.0 43.6 -71.7 -41.0 -20.8 -0.8 25.3 48 54 A R G < S+ 0 0 132 -3,-1.1 -1,-0.2 2,-0.0 -2,-0.2 0.294 76.2 134.0 -89.4 8.1 -22.2 -2.5 22.2 49 55 A L < - 0 0 22 -3,-0.5 3,-0.1 -4,-0.4 15,-0.1 -0.421 50.1-148.6 -59.8 125.8 -21.1 -6.0 23.0 50 56 A P S S- 0 0 55 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.774 76.9 -13.2 -66.9 -24.3 -24.2 -8.1 22.2 51 57 A Q - 0 0 35 2,-0.1 8,-0.0 12,-0.0 -3,-0.0 -0.956 60.5-125.4-165.5 166.4 -23.1 -10.5 24.9 52 58 A Q - 0 0 116 -2,-0.3 7,-0.1 -3,-0.1 22,-0.0 -0.584 32.1-170.2-123.4 67.9 -20.0 -11.3 27.0 53 59 A P - 0 0 0 0, 0.0 22,-0.3 0, 0.0 -37,-0.1 -0.317 13.5-158.8 -59.4 139.9 -19.3 -14.9 26.4 54 60 A G S S+ 0 0 6 20,-0.1 2,-0.3 -39,-0.1 -38,-0.3 0.447 74.9 25.2 -99.0 -3.7 -16.7 -16.4 28.8 55 61 A S S S- 0 0 37 1,-0.1 4,-0.5 -40,-0.1 3,-0.4 -0.956 86.2-104.1-152.0 164.1 -15.9 -19.3 26.5 56 62 A A S > S+ 0 0 18 -2,-0.3 3,-1.4 1,-0.2 -1,-0.1 0.891 120.2 55.6 -59.6 -40.6 -16.0 -20.2 22.8 57 63 A Q T 3 S+ 0 0 178 1,-0.3 -1,-0.2 -3,-0.1 43,-0.0 0.837 102.8 56.3 -63.4 -32.5 -19.1 -22.4 23.4 58 64 A E T 3 S+ 0 0 104 -3,-0.4 2,-0.3 2,-0.1 -1,-0.3 0.580 83.7 105.2 -75.5 -10.3 -20.9 -19.4 25.0 59 65 A V < - 0 0 9 -3,-1.4 3,-0.1 -4,-0.5 15,-0.0 -0.571 59.1-157.3 -73.3 130.2 -20.3 -17.4 21.9 60 66 A Q >> - 0 0 115 -2,-0.3 3,-1.6 1,-0.2 4,-0.6 -0.877 5.8-159.0-110.8 96.1 -23.5 -17.1 19.8 61 67 A P H >> S+ 0 0 27 0, 0.0 4,-2.8 0, 0.0 3,-1.5 0.785 85.0 63.1 -37.5 -49.7 -22.2 -16.3 16.3 62 68 A A H 3> S+ 0 0 71 1,-0.3 4,-1.8 2,-0.2 5,-0.1 0.864 96.1 59.5 -51.3 -41.5 -25.4 -14.7 15.0 63 69 A A H <4 S+ 0 0 18 -3,-1.6 4,-0.3 1,-0.2 -1,-0.3 0.794 115.0 35.5 -60.9 -27.4 -25.1 -12.0 17.6 64 70 A W H X<>S+ 0 0 0 -3,-1.5 5,-2.3 -4,-0.6 3,-1.0 0.859 112.3 52.9 -95.6 -43.4 -21.8 -10.9 16.1 65 71 A S H ><5S+ 0 0 60 -4,-2.8 3,-2.2 1,-0.3 -3,-0.2 0.877 103.1 66.3 -60.3 -30.7 -22.2 -11.5 12.4 66 72 A A T 3<5S+ 0 0 79 -4,-1.8 -1,-0.3 -5,-0.4 -2,-0.2 0.860 102.4 44.4 -56.1 -37.8 -25.2 -9.3 12.9 67 73 A L T < 5S- 0 0 64 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.207 128.4 -96.8 -94.5 16.4 -23.0 -6.4 13.8 68 74 A G T < 5S+ 0 0 44 -3,-2.2 2,-0.6 1,-0.2 -3,-0.2 0.751 77.0 145.5 77.1 25.8 -20.6 -7.1 10.9 69 75 A I < - 0 0 4 -5,-2.3 -1,-0.2 -8,-0.1 -59,-0.1 -0.897 32.1-173.1-108.5 118.7 -18.1 -9.0 13.0 70 76 A D S S+ 0 0 76 -61,-0.6 24,-3.4 -2,-0.6 2,-0.3 0.719 71.3 16.6 -71.0 -37.2 -16.2 -12.0 11.5 71 77 A A E - D 0 93B 0 -62,-0.3 -60,-2.6 22,-0.3 2,-0.4 -0.997 60.2-149.9-148.4 153.8 -14.6 -13.1 14.7 72 78 A V E -bD 11 92B 0 20,-3.0 20,-3.8 -2,-0.3 2,-0.6 -0.972 10.0-145.9-129.1 136.1 -14.7 -12.9 18.4 73 79 A V E +bD 12 91B 0 -62,-3.8 -60,-2.7 -2,-0.4 2,-0.3 -0.887 25.4 171.0-101.5 124.0 -12.0 -13.1 21.0 74 80 A V E + D 0 90B 0 16,-2.5 16,-2.4 -2,-0.6 2,-0.3 -0.802 7.6 165.2-122.9 167.2 -13.0 -14.6 24.2 75 81 A G E - D 0 89B 0 -22,-0.3 -59,-3.2 -61,-0.3 2,-0.4 -0.997 27.7-129.9-172.7 172.2 -10.8 -15.6 27.1 76 82 A Q E -cD 16 88B 36 12,-2.3 12,-2.9 -2,-0.3 2,-0.5 -0.996 6.1-163.5-138.5 142.9 -10.2 -16.6 30.6 77 83 A V E -cD 17 87B 2 -61,-3.4 -59,-1.4 -2,-0.4 -58,-0.7 -0.992 18.7-179.6-124.7 119.8 -7.8 -15.4 33.3 78 84 A T E - D 0 86B 44 8,-2.5 8,-3.1 -2,-0.5 2,-0.2 -0.981 24.3-125.3-129.3 132.7 -7.4 -17.7 36.2 79 85 A P E - D 0 85B 53 0, 0.0 6,-0.2 0, 0.0 5,-0.0 -0.459 19.6-148.8 -73.1 138.7 -5.3 -17.4 39.4 80 86 A N > - 0 0 31 4,-2.8 3,-2.4 -2,-0.2 28,-0.0 -0.807 24.9-116.9-103.9 148.3 -2.8 -20.1 40.2 81 87 A P T 3 S+ 0 0 141 0, 0.0 -1,-0.1 0, 0.0 4,-0.0 0.826 113.2 64.3 -55.1 -30.4 -1.9 -20.8 43.9 82 88 A D T 3 S- 0 0 107 1,-0.1 3,-0.1 -3,-0.0 0, 0.0 0.441 122.8-103.6 -74.6 3.0 1.7 -19.8 43.3 83 89 A G S < S+ 0 0 48 -3,-2.4 28,-0.4 1,-0.3 -1,-0.1 0.368 88.6 113.5 92.5 -5.9 0.4 -16.2 42.6 84 90 A S - 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