==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 08-OCT-03 1R4T . COMPND 2 MOLECULE: EXOENZYME S; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR G.M.LANGDON,D.LEITNER,D.LABUDDE,R.KUHNE,P.SCHMIEDER, . 122 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7117.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 99 81.1 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 . 3 2.5 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.8 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 . 2 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 17.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 69 56.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.6 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 2 0 1 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 1 111 A P > 0 0 127 0, 0.0 4,-1.6 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 -45.0 -8.8 -11.8 -15.2 2 112 A M H > + 0 0 164 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.863 360.0 56.0 -59.4 -38.4 -5.2 -11.6 -16.4 3 113 A T H > S+ 0 0 47 1,-0.2 4,-1.2 2,-0.2 -1,-0.2 0.863 103.9 53.8 -62.0 -37.6 -5.5 -7.8 -16.6 4 114 A L H > S+ 0 0 26 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.869 102.9 57.7 -64.4 -37.7 -6.5 -7.7 -12.9 5 115 A K H X S+ 0 0 144 -4,-1.6 4,-1.5 1,-0.2 -1,-0.2 0.897 102.7 54.0 -58.8 -42.3 -3.4 -9.7 -12.1 6 116 A G H < S+ 0 0 15 -4,-1.6 4,-0.5 1,-0.2 -1,-0.2 0.841 111.8 44.3 -60.6 -35.2 -1.3 -6.9 -13.7 7 117 A L H >< S+ 0 0 0 -4,-1.2 3,-0.5 -3,-0.2 4,-0.5 0.771 102.3 67.8 -79.1 -28.2 -3.1 -4.4 -11.5 8 118 A D H >< S+ 0 0 98 -4,-2.2 3,-2.0 1,-0.3 4,-0.2 0.899 95.7 54.8 -56.8 -43.1 -2.6 -6.7 -8.5 9 119 A K T >X S+ 0 0 61 -4,-1.5 3,-2.9 1,-0.3 4,-0.6 0.816 92.1 72.8 -59.9 -31.2 1.1 -6.1 -8.7 10 120 A A H X> S+ 0 0 1 -3,-0.5 4,-1.0 -4,-0.5 3,-1.0 0.766 78.8 77.0 -54.3 -25.5 0.3 -2.4 -8.5 11 121 A S H <4 S+ 0 0 66 -3,-2.0 -1,-0.3 -4,-0.5 3,-0.3 0.793 89.6 55.8 -55.2 -29.2 -0.5 -3.3 -4.8 12 122 A E H X4 S+ 0 0 103 -3,-2.9 3,-2.0 -4,-0.2 -1,-0.3 0.822 94.9 64.8 -72.5 -32.9 3.3 -3.3 -4.4 13 123 A L H X< S+ 0 0 2 -3,-1.0 3,-1.7 -4,-0.6 -1,-0.2 0.822 94.0 61.2 -58.5 -31.9 3.5 0.2 -5.7 14 124 A A T 3< S+ 0 0 15 -4,-1.0 -1,-0.3 1,-0.3 87,-0.2 0.688 109.9 41.8 -67.8 -18.1 1.5 1.2 -2.7 15 125 A T T < S+ 0 0 104 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 -0.023 88.8 142.0-116.7 26.4 4.4 -0.1 -0.7 16 126 A L < - 0 0 8 -3,-1.7 -3,-0.1 81,-0.2 3,-0.1 -0.087 32.1-157.6 -62.4 167.8 7.1 1.3 -2.9 17 127 A T > - 0 0 47 1,-0.1 4,-0.8 80,-0.0 -1,-0.1 -0.848 28.9-109.2-141.6 175.9 10.3 2.7 -1.4 18 128 A P H > S+ 0 0 36 0, 0.0 4,-1.2 0, 0.0 5,-0.2 0.911 117.1 47.1 -75.0 -45.6 13.1 5.1 -2.2 19 129 A E H > S+ 0 0 149 1,-0.2 4,-1.4 2,-0.2 3,-0.5 0.920 119.6 39.7 -61.2 -46.5 15.8 2.5 -2.6 20 130 A G H 4>S+ 0 0 5 1,-0.2 5,-2.0 3,-0.2 8,-0.2 0.699 102.5 73.5 -75.5 -20.8 13.5 0.5 -4.9 21 131 A L H <5S+ 0 0 2 -4,-0.8 -1,-0.2 3,-0.3 -2,-0.2 0.875 107.4 33.9 -59.4 -38.9 12.3 3.7 -6.5 22 132 A A H <5S+ 0 0 52 -4,-1.2 4,-0.4 -3,-0.5 -1,-0.2 0.798 139.7 21.7 -84.7 -33.0 15.6 3.9 -8.3 23 133 A R T >X5S+ 0 0 150 -4,-1.4 4,-2.2 -5,-0.2 3,-1.0 0.883 124.4 48.6 -96.7 -63.5 15.9 0.1 -8.6 24 134 A E H 3>5S+ 0 0 85 1,-0.3 4,-6.8 2,-0.2 5,-0.3 0.818 106.8 63.4 -46.9 -34.8 12.4 -1.2 -8.3 25 135 A H H 3>< S+ 0 0 170 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.908 118.2 50.6 -72.7 -44.7 12.5 -3.6 -12.5 28 138 A L H 3< S+ 0 0 15 -4,-6.8 8,-3.3 -5,-0.3 7,-0.6 0.608 113.7 48.7 -68.2 -11.1 9.0 -2.5 -11.8 29 139 A A T 3< S+ 0 0 6 -4,-0.7 48,-0.4 -5,-0.3 -1,-0.3 0.312 104.0 79.8-107.8 3.1 9.2 -0.9 -15.2 30 140 A S S X S- 0 0 55 -3,-1.9 3,-2.0 1,-0.2 2,-0.3 -0.107 103.1 -36.7 -94.8-165.0 10.5 -4.0 -16.8 31 141 A G T 3 S+ 0 0 74 1,-0.3 -1,-0.2 -2,-0.1 3,-0.1 -0.417 137.6 0.6 -60.9 116.4 8.8 -7.2 -18.0 32 142 A D T 3 S+ 0 0 105 -2,-0.3 -1,-0.3 1,-0.3 5,-0.1 0.259 94.1 170.2 86.6 -11.2 6.0 -7.8 -15.5 33 143 A G <> - 0 0 0 -3,-2.0 4,-5.1 -6,-0.2 5,-0.3 0.002 37.3-139.1 -35.5 128.0 7.1 -4.7 -13.7 34 144 A A H > S+ 0 0 0 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.851 106.6 48.3 -61.9 -35.4 4.5 -3.9 -11.1 35 145 A L H > S+ 0 0 2 -7,-0.6 4,-1.1 -11,-0.3 -6,-0.2 0.899 119.7 37.3 -70.9 -42.5 4.9 -0.3 -12.0 36 146 A R H > S+ 0 0 97 -8,-3.3 4,-2.4 -6,-0.2 -2,-0.2 0.881 116.2 52.3 -75.6 -41.1 4.6 -1.0 -15.7 37 147 A S H X S+ 0 0 10 -4,-5.1 4,-4.6 -9,-0.4 5,-0.2 0.811 103.1 61.0 -63.8 -30.9 2.0 -3.7 -15.2 38 148 A L H X S+ 0 0 4 -4,-1.5 4,-1.5 -5,-0.3 -1,-0.2 0.924 108.9 40.8 -61.3 -46.5 0.0 -1.2 -13.2 39 149 A S H X S+ 0 0 6 -4,-1.1 4,-2.2 2,-0.2 -2,-0.2 0.890 120.4 44.6 -68.4 -41.2 -0.2 1.1 -16.2 40 150 A T H X S+ 0 0 85 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.919 110.1 53.7 -68.5 -45.8 -0.9 -1.8 -18.5 41 151 A A H X S+ 0 0 1 -4,-4.6 4,-1.0 1,-0.2 -1,-0.2 0.840 110.3 50.3 -57.1 -34.5 -3.4 -3.4 -16.1 42 152 A L H >X S+ 0 0 0 -4,-1.5 4,-1.9 -5,-0.2 3,-0.8 0.948 110.0 47.1 -68.6 -51.0 -5.2 -0.1 -16.1 43 153 A A H 3X S+ 0 0 39 -4,-2.2 4,-1.1 1,-0.3 -2,-0.2 0.838 108.0 58.9 -58.8 -34.0 -5.2 0.1 -19.9 44 154 A G H 3< S+ 0 0 19 -4,-2.7 -1,-0.3 1,-0.2 -2,-0.2 0.817 106.3 47.1 -64.5 -32.1 -6.4 -3.5 -19.9 45 155 A I H > S- 0 0 46 1,-0.1 4,-1.5 -5,-0.0 3,-1.0 -0.994 72.4-143.6-135.4 126.6 -18.5 -0.4 -18.2 52 162 A E H 3> S+ 0 0 130 -2,-0.4 4,-2.9 1,-0.3 5,-0.2 0.767 105.1 62.4 -55.6 -26.3 -17.7 3.1 -19.4 53 163 A E H 3> S+ 0 0 103 2,-0.2 4,-3.6 1,-0.2 -1,-0.3 0.885 98.8 53.3 -66.8 -40.4 -17.1 3.8 -15.7 54 164 A S H <> S+ 0 0 0 -3,-1.0 4,-2.7 2,-0.2 -2,-0.2 0.917 115.5 39.6 -60.2 -46.0 -14.2 1.3 -15.7 55 165 A R H X S+ 0 0 116 -4,-1.5 4,-4.3 2,-0.2 5,-0.3 0.885 117.1 49.8 -70.7 -40.7 -12.6 3.0 -18.6 56 166 A I H X S+ 0 0 73 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.903 116.2 42.7 -63.9 -42.8 -13.4 6.4 -17.3 57 167 A Q H X S+ 0 0 58 -4,-3.6 4,-1.1 2,-0.2 -2,-0.2 0.901 120.7 41.6 -69.6 -43.0 -12.0 5.5 -13.9 58 168 A A H X S+ 0 0 0 -4,-2.7 4,-3.1 -5,-0.3 3,-0.4 0.932 115.8 49.6 -69.3 -47.8 -9.0 3.8 -15.4 59 169 A G H X S+ 0 0 13 -4,-4.3 4,-2.3 1,-0.3 5,-0.2 0.909 106.8 55.3 -56.8 -46.1 -8.5 6.5 -18.1 60 170 A R H < S+ 0 0 197 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.2 0.834 113.1 43.4 -56.3 -34.4 -8.7 9.2 -15.5 61 171 A L H >< S+ 0 0 3 -4,-1.1 3,-0.8 -3,-0.4 10,-0.5 0.897 111.0 52.4 -77.4 -43.8 -5.9 7.4 -13.7 62 172 A L H 3< S+ 0 0 16 -4,-3.1 10,-1.2 1,-0.3 -2,-0.2 0.772 117.0 41.5 -62.1 -26.1 -3.9 6.7 -16.8 63 173 A E T 3< S+ 0 0 173 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.470 95.2 111.5 -97.7 -6.3 -4.3 10.5 -17.5 64 174 A R S < S- 0 0 65 -3,-0.8 7,-3.6 -5,-0.2 2,-0.9 -0.337 72.4-122.8 -68.6 150.1 -3.6 11.3 -13.8 65 175 A S E > -A 70 0A 85 5,-0.3 3,-0.7 6,-0.1 5,-0.3 -0.825 28.7-164.7-100.0 98.8 -0.4 13.0 -12.9 66 176 A I E > S-A 69 0A 1 3,-2.2 3,-5.3 -2,-0.9 30,-0.1 -0.656 74.8 -10.8 -85.1 137.1 1.4 10.9 -10.4 67 177 A G T 3 S- 0 0 20 -2,-0.3 -1,-0.2 1,-0.3 29,-0.1 0.719 133.8 -55.4 47.0 22.3 4.3 12.5 -8.5 68 178 A G T < S+ 0 0 57 -3,-0.7 2,-0.4 1,-0.2 -1,-0.3 0.334 127.7 98.5 93.3 -4.7 3.8 15.3 -11.0 69 179 A I E < S-A 66 0A 20 -3,-5.3 -3,-2.2 1,-0.1 5,-0.3 -0.968 87.7 -95.7-120.2 131.1 4.3 12.8 -13.8 70 180 A A E >> -A 65 0A 37 -2,-0.4 3,-1.8 -5,-0.3 4,-1.1 0.014 33.1-120.2 -38.9 144.6 1.4 11.2 -15.8 71 181 A L G >4 S+ 0 0 0 -7,-3.6 3,-0.6 -10,-0.5 -9,-0.1 0.896 114.5 65.8 -57.7 -42.3 0.5 7.8 -14.4 72 182 A Q G 34 S+ 0 0 96 -10,-1.2 3,-0.4 -8,-0.3 -1,-0.3 0.696 101.3 52.9 -53.2 -18.6 1.3 6.4 -17.8 73 183 A Q G X4 S+ 0 0 55 -3,-1.8 3,-1.8 1,-0.2 2,-1.0 0.859 95.7 62.8 -84.5 -40.8 4.8 7.5 -16.9 74 184 A W T << S+ 0 0 1 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.1 -0.051 104.1 55.3 -76.0 36.3 5.0 5.7 -13.6 75 185 A G T 3 S+ 0 0 2 -2,-1.0 2,-0.3 -3,-0.4 -1,-0.3 0.135 107.5 40.0-152.9 18.1 4.6 2.6 -15.7 76 186 A T S < S- 0 0 36 -3,-1.8 3,-0.5 -37,-0.0 -1,-0.3 -0.955 74.2-113.6-168.2 151.1 7.5 2.8 -18.1 77 187 A T S S+ 0 0 91 -48,-0.4 3,-0.1 -2,-0.3 -3,-0.0 -0.575 93.0 40.3 -90.7 154.5 11.1 3.8 -18.3 78 188 A G S S+ 0 0 72 1,-0.2 -1,-0.2 -2,-0.2 2,-0.1 0.652 93.3 115.8 83.4 17.9 12.4 6.8 -20.3 79 189 A G S > S- 0 0 21 -3,-0.5 4,-0.7 -6,-0.2 -1,-0.2 -0.184 85.2 -91.9-102.0-164.3 9.5 8.9 -19.3 80 190 A A H > S+ 0 0 39 2,-0.2 4,-2.9 1,-0.2 3,-0.3 0.811 120.0 65.3 -80.7 -33.4 9.1 12.0 -17.2 81 191 A A H > S+ 0 0 0 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.888 97.4 56.3 -54.8 -41.8 8.6 10.0 -14.0 82 192 A S H > S+ 0 0 33 -6,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.899 110.7 43.4 -56.9 -43.5 12.1 8.8 -14.4 83 193 A Q H X S+ 0 0 100 -4,-0.7 4,-0.9 -3,-0.3 -2,-0.2 0.876 110.0 56.5 -69.6 -39.3 13.3 12.4 -14.4 84 194 A L H >X S+ 0 0 39 -4,-2.9 4,-1.8 1,-0.2 3,-0.9 0.922 111.7 42.3 -57.5 -46.9 11.0 13.3 -11.6 85 195 A V H 3< S+ 0 0 11 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.831 102.2 69.3 -68.5 -33.2 12.6 10.6 -9.4 86 196 A L H 3< S+ 0 0 137 -4,-1.7 -1,-0.3 -5,-0.3 -2,-0.2 0.779 110.6 35.7 -54.9 -27.0 16.0 11.7 -10.8 87 197 A D H << S+ 0 0 135 -4,-0.9 2,-0.2 -3,-0.9 -2,-0.2 0.923 120.2 40.2 -88.5 -74.7 15.4 14.8 -8.7 88 198 A A < + 0 0 29 -4,-1.8 -1,-0.2 1,-0.2 0, 0.0 -0.570 58.4 153.7 -79.9 140.5 13.6 13.7 -5.6 89 199 A S S > S+ 0 0 56 -2,-0.2 4,-1.7 -3,-0.1 -1,-0.2 0.582 76.1 23.4-127.1 -66.2 14.7 10.5 -3.9 90 200 A P H > S+ 0 0 91 0, 0.0 4,-0.6 0, 0.0 -2,-0.1 0.866 133.7 39.4 -75.0 -39.0 13.9 10.5 -0.2 91 201 A E H > S+ 0 0 132 2,-0.2 4,-3.5 1,-0.2 3,-0.4 0.897 115.1 52.0 -76.1 -43.5 11.1 13.0 -0.5 92 202 A L H >>S+ 0 0 2 1,-0.3 4,-3.1 2,-0.2 5,-0.9 0.919 107.6 52.6 -58.1 -46.3 9.8 11.6 -3.7 93 203 A R H <5S+ 0 0 85 -4,-1.7 -1,-0.3 3,-0.2 4,-0.3 0.781 114.2 45.2 -60.1 -27.7 9.6 8.2 -2.2 94 204 A R H X5S+ 0 0 179 -4,-0.6 4,-1.6 -3,-0.4 -2,-0.2 0.934 128.4 24.0 -80.4 -52.3 7.6 9.8 0.6 95 205 A E H X5S+ 0 0 117 -4,-3.5 4,-2.8 2,-0.2 5,-0.2 0.939 126.3 48.7 -78.1 -52.1 5.3 11.9 -1.4 96 206 A I H X5S+ 0 0 8 -4,-3.1 4,-2.8 -5,-0.3 -3,-0.2 0.915 116.0 45.6 -53.2 -47.1 5.5 9.8 -4.6 97 207 A T H >X S+ 0 0 38 -4,-3.9 4,-2.4 1,-0.2 3,-0.5 0.956 108.1 45.9 -57.6 -54.9 -10.7 -2.8 -10.2 112 222 A Q H 3X S+ 0 0 137 -4,-3.2 4,-1.9 1,-0.3 -1,-0.2 0.822 108.8 58.7 -57.7 -32.7 -13.6 -4.0 -8.2 113 223 A A H 3X S+ 0 0 28 -4,-1.1 4,-1.3 -5,-0.2 -1,-0.3 0.884 106.4 47.3 -63.9 -39.9 -15.9 -2.6 -10.9 114 224 A V H XX S+ 0 0 4 -4,-1.9 4,-2.9 -3,-0.5 3,-0.5 0.933 110.2 51.3 -66.4 -47.7 -14.2 -4.8 -13.4 115 225 A E H 3X S+ 0 0 103 -4,-2.4 4,-2.5 1,-0.3 -1,-0.2 0.827 106.2 57.0 -58.2 -33.2 -14.5 -7.9 -11.2 116 226 A S H 3X S+ 0 0 64 -4,-1.9 4,-2.4 -5,-0.2 -1,-0.3 0.857 110.0 44.0 -66.1 -36.6 -18.2 -7.0 -10.8 117 227 A E H < S+ 0 0 53 -4,-2.5 3,-2.7 -5,-0.3 -2,-0.2 0.925 103.8 54.4 -72.6 -47.3 -18.2 -11.7 -11.8 120 230 A R H 3< S+ 0 0 194 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.829 93.7 71.6 -55.1 -33.9 -21.7 -11.0 -13.0 121 231 A V T 3< 0 0 117 -4,-1.2 -1,-0.3 -5,-0.1 -2,-0.2 0.720 360.0 360.0 -55.1 -20.3 -20.8 -13.0 -16.1 122 232 A S < 0 0 142 -3,-2.7 -3,-0.0 -4,-0.2 0, 0.0 -0.570 360.0 360.0 -97.5 360.0 -21.0 -15.9 -13.6