==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 17-DEC-08 2KC9 . COMPND 2 MOLECULE: TOXIN RELE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR G.LI,Y.ZHANG,M.INOUYE,M.IKURA . 95 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6110.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 67 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 17.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 2.1 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 . 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 . 9 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 30.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.1 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 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 0 PARALLEL BRIDGES PER LADDER . 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 M 0 0 165 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 134.8 11.4 14.4 -2.9 2 2 A A - 0 0 72 34,-0.1 2,-0.2 35,-0.0 33,-0.2 -0.931 360.0-155.2-121.7 141.4 8.6 12.4 -4.5 3 3 A Y - 0 0 22 31,-0.6 69,-0.2 -2,-0.4 2,-0.2 -0.543 23.2-105.2-106.2 172.5 8.5 8.8 -5.4 4 4 A F E -a 72 0A 136 67,-2.4 69,-3.2 -2,-0.2 2,-0.4 -0.545 26.4-134.6 -94.9 164.8 6.4 7.0 -7.9 5 5 A L E +a 73 0A 49 67,-0.2 2,-0.3 -2,-0.2 69,-0.2 -0.984 25.3 171.6-125.7 132.3 3.4 4.8 -7.1 6 6 A D E -a 74 0A 79 67,-3.1 69,-3.1 -2,-0.4 2,-0.4 -0.932 16.2-146.0-135.7 160.4 2.8 1.3 -8.6 7 7 A F E -a 75 0A 52 -2,-0.3 2,-0.2 67,-0.2 69,-0.2 -0.966 15.2-122.9-132.0 141.9 0.3 -1.4 -7.9 8 8 A D > - 0 0 15 67,-2.0 4,-2.5 -2,-0.4 5,-0.1 -0.536 27.7-120.5 -76.9 150.2 0.3 -5.2 -8.0 9 9 A E H > S+ 0 0 100 2,-0.2 4,-1.2 1,-0.2 -1,-0.1 0.791 116.2 50.0 -63.9 -28.9 -2.2 -6.9 -10.2 10 10 A R H > S+ 0 0 123 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.922 111.6 49.0 -72.3 -41.6 -3.7 -8.8 -7.2 11 11 A A H > S+ 0 0 2 65,-0.3 4,-3.0 64,-0.2 -2,-0.2 0.869 106.4 57.6 -62.5 -37.3 -3.9 -5.5 -5.4 12 12 A L H X S+ 0 0 50 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.863 103.2 52.6 -62.6 -37.8 -5.6 -3.9 -8.4 13 13 A K H X S+ 0 0 104 -4,-1.2 4,-1.0 -3,-0.2 -1,-0.2 0.932 115.0 40.8 -64.9 -44.3 -8.3 -6.5 -8.3 14 14 A E H X S+ 0 0 70 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.885 113.6 54.9 -69.5 -38.8 -9.0 -5.7 -4.6 15 15 A W H < S+ 0 0 21 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.907 111.5 42.7 -60.5 -46.7 -8.5 -1.9 -5.3 16 16 A R H < S+ 0 0 183 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.712 114.2 53.0 -74.9 -21.2 -11.1 -1.9 -8.0 17 17 A K H < S+ 0 0 139 -4,-1.0 -2,-0.2 -5,-0.2 -1,-0.2 0.802 93.2 97.3 -77.3 -34.9 -13.3 -4.1 -5.8 18 18 A L S < S- 0 0 15 -4,-2.1 -3,-0.0 1,-0.1 61,-0.0 -0.119 92.3 -85.9 -57.5 150.5 -12.9 -1.6 -3.0 19 19 A G > - 0 0 36 1,-0.1 4,-3.2 2,-0.1 5,-0.3 -0.318 37.2-120.6 -59.8 140.4 -15.5 1.0 -2.3 20 20 A S H > S+ 0 0 82 1,-0.3 4,-2.5 2,-0.2 5,-0.1 0.908 113.0 42.0 -50.0 -52.3 -15.1 4.1 -4.3 21 21 A T H > S+ 0 0 100 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.809 115.1 52.8 -68.7 -30.0 -14.8 6.4 -1.3 22 22 A V H > S+ 0 0 17 -3,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.959 113.2 41.1 -72.3 -49.1 -12.5 3.9 0.4 23 23 A R H X S+ 0 0 80 -4,-3.2 4,-2.9 1,-0.2 -2,-0.2 0.844 111.2 58.6 -68.8 -35.1 -10.1 3.5 -2.5 24 24 A E H X S+ 0 0 78 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.2 0.941 109.1 43.8 -57.1 -46.8 -10.3 7.3 -3.1 25 25 A Q H X S+ 0 0 24 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.884 113.6 50.1 -70.3 -37.1 -9.0 8.0 0.4 26 26 A L H X S+ 0 0 1 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.911 110.7 50.9 -64.0 -41.3 -6.4 5.3 0.2 27 27 A K H X S+ 0 0 82 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.915 109.6 49.7 -60.1 -44.3 -5.3 6.7 -3.1 28 28 A K H X S+ 0 0 111 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.844 108.3 54.3 -64.1 -35.4 -5.1 10.2 -1.5 29 29 A K H X S+ 0 0 66 -4,-2.0 4,-2.8 2,-0.2 -1,-0.2 0.877 107.7 49.4 -64.1 -39.6 -3.1 8.7 1.3 30 30 A L H X S+ 0 0 4 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.916 111.2 50.4 -63.7 -42.9 -0.7 7.3 -1.3 31 31 A V H < S+ 0 0 94 -4,-2.4 4,-0.2 1,-0.2 -2,-0.2 0.924 115.9 40.3 -63.4 -46.0 -0.5 10.7 -2.9 32 32 A E H >< S+ 0 0 100 -4,-2.8 3,-1.6 1,-0.2 4,-0.3 0.908 111.0 57.5 -69.8 -39.4 0.3 12.5 0.4 33 33 A V H >< S+ 0 0 7 -4,-2.8 3,-2.2 1,-0.3 -1,-0.2 0.802 87.4 78.6 -63.0 -29.9 2.6 9.7 1.7 34 34 A L T 3< S+ 0 0 28 -4,-1.5 -31,-0.6 1,-0.3 -1,-0.3 0.689 80.6 67.9 -53.3 -24.4 4.8 10.2 -1.4 35 35 A E T < S+ 0 0 156 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.793 129.9 0.2 -66.1 -27.4 6.4 13.3 0.2 36 36 A S S < S+ 0 0 41 -3,-2.2 -1,-0.3 -4,-0.3 3,-0.2 -0.558 72.3 171.5-160.2 77.9 7.9 11.0 2.8 37 37 A P + 0 0 0 0, 0.0 2,-1.7 0, 0.0 -3,-0.1 0.797 69.7 75.9 -66.3 -25.4 7.0 7.3 2.1 38 38 A R + 0 0 161 -4,-0.1 2,-0.7 -5,-0.1 3,-0.1 -0.410 62.9 157.4 -87.3 60.7 9.4 6.1 4.7 39 39 A I >> - 0 0 59 -2,-1.7 3,-2.0 -3,-0.2 4,-1.3 -0.813 36.6-151.1 -90.0 115.9 7.3 7.0 7.7 40 40 A E T 34 S+ 0 0 171 -2,-0.7 -1,-0.1 1,-0.3 5,-0.0 0.787 95.6 60.9 -55.6 -30.9 8.3 5.0 10.7 41 41 A A T 34 S+ 0 0 77 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.672 111.5 38.5 -73.3 -18.3 4.8 5.3 12.1 42 42 A N T <4 S+ 0 0 41 -3,-2.0 10,-2.9 -5,-0.1 -1,-0.2 0.599 96.0 112.6-103.2 -16.0 3.4 3.5 9.0 43 43 A K B < -B 51 0A 43 -4,-1.3 2,-0.6 8,-0.3 8,-0.3 -0.149 63.6-135.5 -63.2 145.8 6.3 1.1 8.8 44 44 A L - 0 0 17 6,-3.2 6,-0.5 3,-0.2 2,-0.4 -0.937 25.5-133.8 -96.7 123.8 6.0 -2.6 9.3 45 45 A R S S+ 0 0 225 -2,-0.6 4,-0.1 1,-0.2 6,-0.0 -0.666 88.9 23.6 -87.2 130.9 8.8 -3.7 11.5 46 46 A G S S+ 0 0 77 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 -0.142 101.2 98.6 106.2 -34.0 10.6 -6.8 10.3 47 47 A M S > S- 0 0 33 -3,-0.4 3,-0.7 3,-0.2 -1,-0.3 -0.785 85.7-122.1 -86.4 125.5 9.3 -6.2 6.8 48 48 A P T 3 S- 0 0 81 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 0.836 88.5 -24.0 -35.8 -66.6 12.2 -4.5 4.8 49 49 A D T 3 S+ 0 0 48 -4,-0.1 17,-3.0 -3,-0.1 2,-0.4 -0.345 94.3 140.2-149.2 55.5 10.3 -1.4 3.8 50 50 A C E < - C 0 65A 0 -3,-0.7 -6,-3.2 -6,-0.5 2,-0.3 -0.839 26.1-173.5-103.8 142.3 6.7 -2.3 4.0 51 51 A Y E -BC 43 64A 1 13,-3.0 13,-2.5 -2,-0.4 2,-0.4 -0.946 11.6-147.5-135.0 152.2 4.2 0.2 5.3 52 52 A K E - C 0 63A 65 -10,-2.9 2,-0.4 -2,-0.3 11,-0.2 -0.970 6.0-166.6-125.3 140.0 0.5 0.1 6.1 53 53 A I E - C 0 62A 13 9,-2.5 9,-2.4 -2,-0.4 2,-0.3 -0.989 10.4-160.2-122.9 132.7 -2.0 2.8 5.9 54 54 A K E - C 0 61A 142 -2,-0.4 2,-0.5 7,-0.2 7,-0.2 -0.844 15.5-121.0-113.4 150.0 -5.4 2.5 7.5 55 55 A L > - 0 0 8 5,-2.3 4,-0.6 -2,-0.3 -33,-0.0 -0.785 1.4-148.8 -94.5 136.7 -8.6 4.3 6.8 56 56 A R T 4 S+ 0 0 200 -2,-0.5 -1,-0.1 2,-0.1 -2,-0.0 0.776 91.8 57.5 -62.1 -32.2 -10.5 6.2 9.4 57 57 A S T 4 S- 0 0 68 1,-0.1 -1,-0.1 3,-0.1 -35,-0.0 0.985 127.3 -8.2 -71.7 -85.7 -13.8 5.4 7.7 58 58 A S T 4 S- 0 0 66 2,-0.0 -2,-0.1 0, 0.0 -1,-0.1 0.412 97.6-103.4-102.4 2.2 -14.5 1.7 7.3 59 59 A G < + 0 0 22 -4,-0.6 2,-0.4 1,-0.2 22,-0.3 0.925 59.8 161.0 78.6 46.0 -11.1 0.3 8.5 60 60 A Y - 0 0 63 20,-0.1 -5,-2.3 21,-0.1 2,-0.4 -0.786 21.8-154.9 -97.3 145.4 -9.5 -0.6 5.3 61 61 A R E -CD 54 79A 57 18,-2.9 18,-3.1 -2,-0.4 2,-0.4 -0.902 7.7-160.2-121.0 149.6 -5.7 -1.1 5.2 62 62 A L E -CD 53 78A 1 -9,-2.4 -9,-2.5 -2,-0.4 2,-0.5 -0.998 6.4-161.0-129.9 130.9 -3.3 -0.8 2.4 63 63 A V E +CD 52 77A 0 14,-2.9 14,-2.3 -2,-0.4 13,-1.8 -0.969 19.0 164.8-119.1 122.8 0.1 -2.4 2.6 64 64 A Y E -CD 51 75A 0 -13,-2.5 -13,-3.0 -2,-0.5 2,-0.4 -0.882 29.7-130.9-132.7 159.4 2.9 -1.2 0.3 65 65 A Q E -CD 50 74A 40 9,-3.1 9,-2.9 -2,-0.3 2,-0.8 -0.934 15.8-138.0-111.6 138.4 6.6 -1.5 -0.0 66 66 A V E - D 0 73A 7 -17,-3.0 2,-1.2 -2,-0.4 7,-0.2 -0.867 14.4-159.3 -94.3 111.6 8.8 1.4 -0.6 67 67 A I E >> + D 0 72A 15 5,-2.7 5,-1.8 -2,-0.8 4,-1.3 -0.792 16.0 175.5 -95.2 95.8 11.3 0.4 -3.1 68 68 A D T 45S+ 0 0 105 -2,-1.2 -1,-0.2 1,-0.2 5,-0.1 0.835 77.5 66.4 -67.2 -31.0 14.1 2.9 -2.6 69 69 A E T 45S+ 0 0 174 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.854 116.8 23.6 -57.0 -40.3 16.1 1.0 -5.1 70 70 A K T 45S- 0 0 140 -3,-0.4 -1,-0.2 2,-0.2 -2,-0.2 0.479 105.0-122.5-107.7 -6.7 13.7 1.9 -7.9 71 71 A V T <5S+ 0 0 47 -4,-1.3 -67,-2.4 1,-0.2 2,-0.4 0.775 75.1 118.2 65.8 33.0 12.3 5.1 -6.2 72 72 A V E < -aD 4 67A 23 -5,-1.8 -5,-2.7 -69,-0.2 2,-0.6 -0.968 62.4-138.1-133.8 140.2 8.8 3.7 -6.5 73 73 A V E -aD 5 66A 0 -69,-3.2 -67,-3.1 -2,-0.4 2,-0.6 -0.894 23.6-159.2 -96.7 118.0 6.3 2.7 -3.9 74 74 A F E -aD 6 65A 29 -9,-2.9 -9,-3.1 -2,-0.6 2,-0.6 -0.895 10.1-141.5-108.2 117.9 4.7 -0.6 -4.8 75 75 A V E +aD 7 64A 0 -69,-3.1 -67,-2.0 -2,-0.6 -11,-0.3 -0.680 21.8 176.4 -77.4 121.1 1.3 -1.5 -3.4 76 76 A I E + 0 0 0 -13,-1.8 2,-0.3 -2,-0.6 -65,-0.3 0.840 64.0 2.3 -92.7 -41.9 1.4 -5.2 -2.6 77 77 A S E - D 0 63A 8 -14,-2.3 -14,-2.9 -67,-0.1 -1,-0.3 -0.989 54.8-174.3-148.8 153.4 -2.0 -5.6 -1.0 78 78 A V E + D 0 62A 4 -2,-0.3 2,-0.3 -16,-0.3 -16,-0.2 -0.988 47.8 62.4-148.9 139.0 -5.0 -3.6 -0.2 79 79 A G E S- D 0 61A 8 -18,-3.1 -18,-2.9 -2,-0.3 2,-0.3 -0.908 89.8 -14.0 152.9-114.8 -8.1 -4.5 1.7 80 80 A K - 0 0 107 -2,-0.3 6,-0.5 -20,-0.2 -20,-0.1 -0.885 39.6-168.0-127.8 155.7 -8.5 -5.5 5.3 81 81 A A > + 0 0 9 -22,-0.3 3,-0.6 -2,-0.3 6,-0.1 0.365 62.9 93.6-130.6 6.1 -5.8 -6.6 7.8 82 82 A E T 3 S+ 0 0 112 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.666 95.4 44.1 -78.8 -15.5 -7.5 -8.1 10.8 83 83 A A T 3 S- 0 0 63 -3,-0.0 -1,-0.3 0, 0.0 -2,-0.1 0.410 107.5-131.3-101.2 -2.8 -7.2 -11.6 9.4 84 84 A S X> + 0 0 65 -3,-0.6 3,-1.2 1,-0.1 4,-0.9 0.535 66.6 133.3 63.7 15.2 -3.6 -10.7 8.4 85 85 A E H 3> + 0 0 129 1,-0.3 4,-0.8 2,-0.2 3,-0.1 0.778 65.5 58.4 -66.8 -28.7 -4.3 -12.1 4.9 86 86 A V H 3> S+ 0 0 14 -6,-0.5 4,-1.9 1,-0.2 -1,-0.3 0.749 101.2 56.2 -72.7 -21.3 -2.7 -9.0 3.3 87 87 A Y H <> S+ 0 0 72 -3,-1.2 4,-3.2 2,-0.2 5,-0.3 0.780 95.3 65.9 -81.2 -24.3 0.5 -9.9 5.1 88 88 A S H X S+ 0 0 60 -4,-0.9 4,-1.1 2,-0.2 -1,-0.2 0.858 107.3 41.2 -63.6 -35.5 0.5 -13.3 3.5 89 89 A E H X S+ 0 0 53 -4,-0.8 4,-2.0 2,-0.2 -2,-0.2 0.953 115.8 50.3 -72.0 -50.4 1.0 -11.5 0.2 90 90 A A H X S+ 0 0 0 -4,-1.9 4,-1.3 1,-0.2 -2,-0.2 0.912 112.1 44.5 -55.4 -51.5 3.5 -9.1 1.5 91 91 A V H < S+ 0 0 82 -4,-3.2 -1,-0.2 1,-0.2 -3,-0.2 0.894 117.5 44.8 -66.8 -37.9 5.7 -11.6 3.2 92 92 A K H < S+ 0 0 170 -4,-1.1 -1,-0.2 -5,-0.3 -2,-0.2 0.751 109.2 57.3 -77.1 -24.5 5.7 -14.1 0.3 93 93 A R H < S+ 0 0 60 -4,-2.0 2,-2.0 1,-0.2 -1,-0.2 0.795 83.2 88.8 -77.7 -28.4 6.3 -11.3 -2.2 94 94 A I < 0 0 48 -4,-1.3 -1,-0.2 -5,-0.2 -4,-0.0 -0.549 360.0 360.0 -80.4 79.3 9.5 -10.1 -0.6 95 95 A L 0 0 223 -2,-2.0 -2,-0.1 0, 0.0 -1,-0.1 -0.768 360.0 360.0 169.3 360.0 11.9 -12.3 -2.5