==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN/IMMUNE SYSTEM 25-JUN-12 4FQB . COMPND 2 MOLECULE: TOXIC EFFECTOR TSE1; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1; . AUTHOR T.WANG,L.LI,W.ZHANG . 1176 8 16 16 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 50562.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 762 64.8 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 . 364 31.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 16 1.4 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 . 79 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 111 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 167 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 0.9 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 4 0 0 0 0 4 0 10 2 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 . 9 13 8 15 24 1 0 4 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 2 0 4 7 0 0 0 0 0 1 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 4 A L > 0 0 81 0, 0.0 3,-0.6 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 -34.2 12.1 -31.0 -35.6 2 5 A D T >> + 0 0 32 70,-0.4 4,-2.8 1,-0.2 3,-0.9 0.565 360.0 95.2 -71.5 -8.5 10.5 -28.0 -34.0 3 6 A Q H 3> S+ 0 0 107 1,-0.3 4,-2.2 2,-0.2 3,-0.5 0.961 76.7 56.6 -38.7 -71.8 13.6 -27.5 -32.0 4 7 A a H <> S+ 0 0 37 -3,-0.6 4,-1.4 1,-0.3 -1,-0.3 0.816 113.8 43.7 -36.2 -36.9 15.1 -25.0 -34.4 5 8 A I H <> S+ 0 0 3 -3,-0.9 4,-2.0 -4,-0.3 -1,-0.3 0.910 108.1 53.6 -80.6 -44.1 11.9 -23.1 -33.8 6 9 A V H >X S+ 0 0 33 -4,-2.8 4,-2.2 -3,-0.5 3,-0.6 0.964 108.8 52.0 -52.6 -51.7 11.6 -23.4 -30.1 7 10 A N H 3X S+ 0 0 63 -4,-2.2 4,-3.0 1,-0.3 5,-0.3 0.934 106.8 54.0 -49.1 -48.5 15.1 -22.0 -29.8 8 11 A A H 3X S+ 0 0 0 -4,-1.4 4,-2.3 -5,-0.4 -1,-0.3 0.823 107.5 50.9 -57.4 -37.4 14.0 -19.1 -32.0 9 12 A C H < S+ 0 0 72 -4,-3.0 3,-0.8 -5,-0.2 4,-0.5 0.970 112.8 52.9 -65.2 -45.8 16.0 -16.2 -28.0 12 15 A S H 3< S+ 0 0 0 -4,-2.3 3,-0.4 -5,-0.3 -1,-0.2 0.671 96.6 76.0 -61.3 -15.7 13.5 -13.9 -29.7 13 16 A W H 3< S+ 0 0 15 -4,-0.9 11,-0.6 -3,-0.5 -1,-0.2 0.928 94.6 39.9 -68.0 -49.3 11.8 -13.3 -26.3 14 17 A D S << S+ 0 0 132 -3,-0.8 -1,-0.2 -4,-0.7 -2,-0.1 0.582 100.0 99.2 -81.7 -4.2 14.1 -11.0 -24.5 15 18 A K - 0 0 103 -4,-0.5 8,-2.9 -3,-0.4 9,-0.3 -0.109 66.0-139.1 -81.4 171.1 14.8 -9.0 -27.6 16 19 A S + 0 0 58 6,-0.3 5,-0.1 7,-0.1 -3,-0.1 -0.588 17.7 179.3-135.3 74.6 13.3 -5.6 -28.8 17 20 A Y S S+ 0 0 104 -5,-0.2 2,-0.6 1,-0.2 -1,-0.1 0.787 74.7 47.5 -42.7 -41.0 12.6 -5.7 -32.6 18 21 A L B > S-A 21 0A 82 3,-0.7 3,-2.1 -3,-0.1 -1,-0.2 -0.921 110.7 -77.4-116.7 115.5 11.3 -2.2 -32.4 19 22 A A T 3 S- 0 0 88 -2,-0.6 -1,-0.0 1,-0.3 -3,-0.0 -0.013 104.2 -20.8 51.4-131.0 12.9 0.8 -30.7 20 23 A G T 3 S+ 0 0 65 2,-0.1 -1,-0.3 -3,-0.0 -3,-0.1 0.220 111.3 105.5 -95.0 12.7 12.4 0.8 -26.9 21 24 A T B < -A 18 0A 59 -3,-2.1 -3,-0.7 -5,-0.1 253,-0.1 -0.824 67.1-141.9 -99.1 100.6 9.4 -1.6 -27.0 22 25 A P > - 0 0 29 0, 0.0 3,-2.1 0, 0.0 -6,-0.3 -0.218 19.3-115.7 -64.7 151.3 10.5 -5.0 -25.8 23 26 A N G > S+ 0 0 0 -8,-2.9 3,-2.8 1,-0.3 7,-0.5 0.840 109.2 69.3 -61.9 -35.0 9.1 -8.0 -27.7 24 27 A K G 3 S+ 0 0 76 -11,-0.6 85,-1.8 -9,-0.3 -1,-0.3 0.613 107.2 40.4 -60.6 -11.4 7.2 -9.4 -24.7 25 28 A D G < S+ 0 0 10 -3,-2.1 2,-0.3 83,-0.2 -1,-0.3 0.232 112.7 61.1-117.8 12.3 4.9 -6.4 -25.0 26 29 A N <> - 0 0 35 -3,-2.8 4,-2.6 83,-0.2 -1,-0.2 -0.815 55.5-171.9-143.7 98.6 4.7 -6.4 -28.8 27 30 A C H > S+ 0 0 2 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.911 91.8 51.8 -52.8 -49.2 3.3 -9.4 -30.6 28 31 A S H > S+ 0 0 11 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.932 111.6 49.2 -56.6 -42.4 4.3 -8.1 -34.1 29 32 A G H > S+ 0 0 1 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.958 108.6 50.6 -59.5 -57.3 7.8 -7.6 -32.7 30 33 A F H X S+ 0 0 0 -4,-2.6 4,-2.2 -7,-0.5 -1,-0.2 0.885 111.5 48.1 -48.5 -47.3 8.2 -11.0 -31.3 31 34 A V H X S+ 0 0 1 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.937 110.3 51.6 -61.8 -46.1 7.1 -12.7 -34.5 32 35 A Q H X S+ 0 0 15 -4,-2.4 4,-1.1 -5,-0.2 -1,-0.2 0.809 110.0 51.0 -57.9 -31.4 9.5 -10.6 -36.6 33 36 A S H X S+ 0 0 10 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.915 109.6 47.4 -77.7 -41.9 12.3 -11.6 -34.2 34 37 A V H X S+ 0 0 1 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.925 113.6 49.4 -61.0 -43.7 11.5 -15.3 -34.5 35 38 A A H <>S+ 0 0 2 -4,-2.8 5,-4.4 2,-0.2 -1,-0.2 0.753 109.4 54.7 -64.1 -29.3 11.3 -14.9 -38.3 36 39 A A H ><5S+ 0 0 64 -4,-1.1 3,-2.6 -5,-0.2 -2,-0.2 0.982 106.8 47.1 -63.3 -61.5 14.6 -13.0 -38.1 37 40 A E H 3<5S+ 0 0 75 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.793 118.0 42.8 -53.6 -35.1 16.5 -15.8 -36.3 38 41 A L T 3<5S- 0 0 32 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.349 110.6-122.3 -93.4 -0.4 15.1 -18.4 -38.8 39 42 A G T < 5 + 0 0 60 -3,-2.6 -3,-0.2 1,-0.2 -2,-0.1 0.963 58.8 151.6 54.8 50.4 15.7 -16.2 -41.7 40 43 A V < - 0 0 10 -5,-4.4 2,-0.6 -8,-0.1 -1,-0.2 -0.956 47.9-117.2-116.0 140.4 12.1 -16.3 -42.7 41 44 A P + 0 0 79 0, 0.0 -5,-0.1 0, 0.0 -9,-0.0 -0.618 36.2 178.7 -85.6 119.8 10.5 -13.4 -44.6 42 45 A M - 0 0 21 -2,-0.6 8,-0.1 -10,-0.1 -2,-0.0 -0.934 34.9 -98.9-126.4 139.7 7.7 -11.8 -42.7 43 46 A P - 0 0 29 0, 0.0 2,-0.2 0, 0.0 7,-0.1 -0.109 40.2-117.3 -59.5 146.3 5.7 -8.9 -43.8 44 47 A R + 0 0 208 5,-0.1 2,-0.2 6,-0.0 9,-0.1 -0.508 67.9 49.2 -74.1 153.2 6.7 -5.6 -42.3 45 48 A G S S- 0 0 39 -2,-0.2 2,-0.1 4,-0.1 0, 0.0 -0.730 85.2 -37.7 130.3-169.0 4.3 -3.7 -40.1 46 49 A N S > S- 0 0 100 -2,-0.2 4,-2.8 -18,-0.0 5,-0.2 -0.188 74.9 -78.9 -83.1-173.5 2.0 -3.9 -37.2 47 50 A A H > S+ 0 0 6 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.934 129.4 45.9 -61.0 -50.4 -0.2 -6.9 -36.3 48 51 A N H > S+ 0 0 29 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.908 111.8 52.1 -57.5 -45.7 -2.9 -6.2 -38.9 49 52 A A H > S+ 0 0 34 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.939 108.4 52.4 -55.4 -49.8 -0.4 -5.5 -41.6 50 53 A M H X S+ 0 0 0 -4,-2.8 4,-3.1 1,-0.2 -1,-0.2 0.898 108.8 49.9 -54.1 -45.6 1.2 -8.9 -40.8 51 54 A V H X S+ 0 0 4 -4,-2.2 4,-3.0 2,-0.2 -1,-0.2 0.926 110.4 49.0 -60.3 -45.5 -2.1 -10.7 -41.1 52 55 A D H X S+ 0 0 64 -4,-2.6 4,-1.7 2,-0.2 -1,-0.2 0.931 112.5 49.4 -59.3 -42.6 -2.9 -9.1 -44.5 53 56 A G H X S+ 0 0 15 -4,-2.5 4,-2.9 2,-0.2 3,-0.5 0.957 113.3 45.1 -60.5 -53.2 0.6 -10.0 -45.6 54 57 A L H X S+ 0 0 0 -4,-3.1 4,-1.4 1,-0.2 -2,-0.2 0.860 108.7 58.2 -59.6 -38.0 0.2 -13.7 -44.5 55 58 A E H < S+ 0 0 93 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.896 115.6 35.2 -55.5 -41.5 -3.2 -13.8 -46.0 56 59 A Q H < S+ 0 0 167 -4,-1.7 -2,-0.2 -3,-0.5 -1,-0.2 0.867 130.2 27.2 -86.3 -40.8 -1.7 -12.9 -49.4 57 60 A S H < S+ 0 0 87 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.1 0.893 104.4 77.3 -88.1 -46.7 1.6 -14.7 -49.4 58 61 A W S < S- 0 0 22 -4,-1.4 2,-0.2 -5,-0.4 82,-0.2 -0.371 79.1-109.6 -89.4 151.0 1.3 -17.6 -47.1 59 62 A T E -B 139 0B 74 80,-1.2 80,-3.0 -2,-0.1 2,-0.5 -0.472 38.7-136.6 -66.6 126.3 -0.3 -21.1 -47.3 60 63 A K E -B 138 0B 104 -2,-0.2 78,-0.2 78,-0.2 2,-0.1 -0.790 11.8-141.5 -98.0 125.5 -3.4 -21.1 -45.1 61 64 A L E -B 137 0B 32 76,-3.1 76,-0.5 -2,-0.5 3,-0.1 -0.483 8.0-136.4 -88.0 161.5 -4.1 -24.1 -42.8 62 65 A A S S+ 0 0 75 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.720 76.7 11.2 -92.1 -24.2 -7.5 -25.5 -42.1 63 66 A S > - 0 0 13 1,-0.1 4,-2.2 74,-0.0 3,-0.2 -0.997 66.6-114.4-154.1 158.0 -7.4 -26.1 -38.4 64 67 A G H > S+ 0 0 7 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 0.819 118.1 58.4 -55.9 -31.9 -5.4 -25.5 -35.2 65 68 A A H > S+ 0 0 4 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.908 107.8 42.7 -68.5 -44.4 -4.8 -29.2 -35.2 66 69 A E H > S+ 0 0 36 -3,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.787 108.2 62.3 -66.9 -33.4 -3.2 -29.2 -38.6 67 70 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.932 105.4 45.9 -58.6 -43.2 -1.3 -26.0 -37.5 68 71 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.832 109.1 55.7 -73.1 -29.2 0.3 -28.1 -34.8 69 72 A Q H X S+ 0 0 11 -4,-1.3 4,-1.1 2,-0.2 -2,-0.2 0.961 110.8 43.4 -61.9 -50.4 1.0 -30.8 -37.2 70 73 A K H ><>S+ 0 0 60 -4,-2.6 5,-1.7 1,-0.2 3,-0.5 0.905 113.9 51.9 -61.7 -41.2 2.9 -28.4 -39.6 71 74 A A H ><5S+ 0 0 1 -4,-2.5 3,-1.5 1,-0.2 23,-0.3 0.886 104.9 55.4 -60.2 -43.1 4.6 -26.9 -36.6 72 75 A A H 3<5S+ 0 0 0 -4,-2.2 -70,-0.4 1,-0.3 -1,-0.2 0.762 99.7 62.9 -59.2 -26.6 5.7 -30.4 -35.4 73 76 A Q T <<5S- 0 0 33 -4,-1.1 -1,-0.3 -3,-0.5 72,-0.2 0.096 125.0-101.6 -89.0 24.1 7.3 -30.8 -38.8 74 77 A G T < 5S+ 0 0 0 -3,-1.5 71,-1.5 1,-0.2 -3,-0.2 0.659 80.4 134.5 65.2 16.7 9.7 -27.9 -38.1 75 78 A F < - 0 0 28 -5,-1.7 2,-0.6 68,-0.3 -1,-0.2 -0.490 61.1-109.3 -83.0 165.4 7.7 -25.4 -40.2 76 79 A L - 0 0 2 64,-0.3 64,-1.9 66,-0.3 2,-0.5 -0.892 36.2-172.3 -98.4 123.1 6.9 -21.9 -39.0 77 80 A V E -CD 92 139B 0 -2,-0.6 15,-3.3 15,-0.5 2,-0.6 -0.970 7.1-164.1-121.6 127.1 3.3 -21.4 -38.2 78 81 A I E -CD 91 138B 0 60,-2.5 60,-2.9 -2,-0.5 2,-0.6 -0.923 7.1-155.6-110.6 121.1 1.7 -18.1 -37.4 79 82 A A E +CD 90 137B 0 11,-2.8 11,-1.7 -2,-0.6 2,-0.4 -0.826 27.6 177.0 -84.6 124.7 -1.7 -17.8 -35.8 80 83 A G E +CD 89 136B 0 56,-3.0 56,-2.2 -2,-0.6 2,-0.3 -0.981 20.4 170.8-134.2 147.1 -3.2 -14.5 -36.7 81 84 A L E -C 88 0B 12 7,-2.3 7,-2.4 -2,-0.4 2,-0.1 -0.961 26.3-130.5-147.8 138.5 -6.4 -12.5 -36.1 82 85 A K - 0 0 91 -2,-0.3 2,-0.3 5,-0.2 4,-0.1 -0.469 18.5-160.8 -87.6 156.4 -7.1 -8.9 -36.9 83 86 A G - 0 0 29 -2,-0.1 4,-0.2 2,-0.1 -35,-0.1 -0.881 31.4-119.5-128.3 165.1 -8.7 -6.3 -34.6 84 87 A R S S+ 0 0 150 -2,-0.3 3,-0.1 2,-0.2 -1,-0.1 0.904 115.3 13.2 -63.1 -39.3 -10.4 -3.0 -35.0 85 88 A T S S+ 0 0 64 1,-0.3 2,-0.5 -3,-0.1 -37,-0.1 0.892 140.4 1.6-103.2 -73.8 -7.6 -1.5 -32.9 86 89 A Y - 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