==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN (EXOENZYME S) 21-NOV-00 1HE9 . COMPND 2 MOLECULE: EXOENZYME S; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR M.WURTELE,L.RENAULT,J.T.BARBIERI,A.WITTINGHOFER,E.WOLF . 134 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7373.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 108 80.6 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 2.2 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 0.7 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 . 4 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 17.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 77 57.5 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 0 0 1 1 1 1 0 0 1 0 0 1 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 1 102 A K > 0 0 187 0, 0.0 4,-1.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 3.5 3.1 28.9 47.9 2 103 A Q H >> + 0 0 116 2,-0.2 4,-1.9 1,-0.2 3,-0.6 0.979 360.0 48.2 -68.8 -61.7 3.8 25.2 47.4 3 104 A X H 3> S+ 0 0 123 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.655 108.2 58.4 -53.3 -22.3 7.0 25.5 45.5 4 105 A V H 3> S+ 0 0 85 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.911 103.1 49.7 -80.9 -39.6 8.3 27.9 48.2 5 106 A L H << S+ 0 0 59 -4,-1.2 4,-0.4 -3,-0.6 3,-0.3 0.915 113.1 50.6 -59.6 -42.3 7.8 25.5 51.0 6 107 A Q H >< S+ 0 0 57 -4,-1.9 3,-1.5 1,-0.2 -2,-0.2 0.883 103.5 56.6 -61.5 -41.8 9.8 23.0 48.7 7 108 A Q H 3< S+ 0 0 139 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.809 104.3 55.4 -67.9 -21.0 12.6 25.4 48.1 8 109 A A T >X S+ 0 0 46 -4,-1.3 3,-1.8 -3,-0.3 4,-0.7 0.581 70.5 106.7 -86.6 -2.7 13.1 25.7 51.8 9 110 A L H X> S+ 0 0 6 -3,-1.5 3,-2.2 -4,-0.4 4,-0.5 0.894 73.2 65.4 -42.1 -45.3 13.6 21.9 52.5 10 111 A P H >> S+ 0 0 64 0, 0.0 3,-1.1 0, 0.0 4,-0.6 0.802 92.8 57.9 -44.7 -43.6 17.3 22.6 53.0 11 112 A X H <> S+ 0 0 120 -3,-1.8 4,-1.3 1,-0.2 3,-0.3 0.704 92.3 73.8 -58.6 -24.5 16.8 24.8 56.2 12 113 A T H < S+ 0 0 4 -4,-2.2 3,-2.3 1,-0.2 4,-0.3 0.966 111.2 53.1 -56.0 -49.0 17.0 18.9 63.0 17 118 A D H >< S+ 0 0 81 -4,-2.5 3,-1.8 1,-0.3 -2,-0.2 0.917 103.4 54.0 -54.6 -47.2 20.6 19.7 64.0 18 119 A K T 3< S+ 0 0 109 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.474 103.4 61.3 -66.9 0.3 19.7 22.2 66.6 19 120 A A T X + 0 0 0 -3,-2.3 3,-1.7 -4,-0.3 4,-0.3 0.409 68.4 107.2-104.8 -1.4 17.5 19.6 68.2 20 121 A S G X + 0 0 83 -3,-1.8 3,-2.4 -4,-0.3 4,-0.3 0.779 64.9 69.0 -51.2 -37.7 20.3 17.0 69.0 21 122 A E G >> S+ 0 0 53 1,-0.3 3,-2.0 -3,-0.2 4,-0.6 0.830 89.8 67.5 -47.2 -37.7 20.3 17.6 72.8 22 123 A L G <4 S+ 0 0 0 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.680 83.5 72.5 -58.8 -21.7 16.8 16.0 72.8 23 124 A A G <4 S+ 0 0 46 -3,-2.4 -1,-0.3 -4,-0.3 -2,-0.2 0.681 117.4 17.4 -71.8 -17.2 18.3 12.7 71.9 24 125 A T T <4 S+ 0 0 107 -3,-2.0 -1,-0.2 -4,-0.3 -2,-0.2 0.207 85.2 150.0-134.8 9.4 19.8 12.3 75.4 25 126 A L < - 0 0 5 -4,-0.6 85,-0.1 -5,-0.1 -3,-0.1 -0.213 39.3-140.3 -45.7 131.1 17.8 14.8 77.3 26 127 A T > - 0 0 66 1,-0.1 4,-2.5 81,-0.0 5,-0.2 -0.709 18.3-112.5-100.1 154.7 17.6 13.5 80.9 27 128 A P H > S+ 0 0 15 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.910 121.2 44.6 -47.8 -45.8 14.5 13.6 83.2 28 129 A E H > S+ 0 0 107 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.892 110.2 55.8 -69.7 -35.2 16.4 16.1 85.5 29 130 A G H > S+ 0 0 2 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.873 104.4 52.0 -63.1 -39.9 17.6 18.1 82.5 30 131 A L H X S+ 0 0 2 -4,-2.5 4,-0.9 1,-0.2 -1,-0.2 0.926 108.7 52.7 -60.5 -45.7 14.0 18.6 81.2 31 132 A A H < S+ 0 0 32 -4,-1.6 4,-0.2 -5,-0.2 -2,-0.2 0.909 114.8 41.8 -55.9 -48.2 13.0 19.9 84.6 32 133 A R H < S+ 0 0 176 -4,-2.2 3,-0.5 1,-0.2 -2,-0.2 1.000 127.4 24.5 -67.0 -71.2 15.8 22.4 84.7 33 134 A E H X S+ 0 0 38 -4,-2.0 4,-1.7 1,-0.2 -1,-0.2 0.314 81.8 131.8 -80.8 12.1 16.0 24.0 81.2 34 135 A H T < S+ 0 0 48 -4,-0.9 -1,-0.2 -5,-0.2 -2,-0.1 0.808 76.3 41.5 -24.7 -60.8 12.3 23.1 80.6 35 136 A S T 4 S+ 0 0 61 -3,-0.5 -2,-0.1 -4,-0.2 -1,-0.1 0.932 112.8 46.0 -52.9 -95.1 11.8 26.6 79.4 36 137 A R T >4 S+ 0 0 128 1,-0.3 2,-2.9 2,-0.2 3,-1.8 0.603 103.5 62.3 -17.1 -61.4 14.9 27.4 77.2 37 138 A L T 3< S+ 0 0 0 -4,-1.7 7,-0.8 1,-0.3 -1,-0.3 -0.177 103.0 57.4 -70.2 48.2 14.8 24.2 75.2 38 139 A A T 3 S+ 0 0 5 -2,-2.9 2,-0.3 1,-0.3 -1,-0.3 0.290 107.5 22.3-158.4 8.8 11.4 25.2 74.0 39 140 A S S X S+ 0 0 33 -3,-1.8 3,-4.3 -4,-0.1 2,-0.5 -0.951 101.7 24.6-165.2 179.7 11.7 28.6 72.3 40 141 A G T 3 S- 0 0 63 1,-0.3 -3,-0.1 -2,-0.3 46,-0.0 -0.363 138.7 -18.0 55.6-109.0 14.1 31.0 70.7 41 142 A D T 3 S+ 0 0 108 -2,-0.5 -1,-0.3 -5,-0.1 5,-0.1 0.317 104.2 144.5-108.5 1.8 16.8 28.6 69.4 42 143 A G <> - 0 0 1 -3,-4.3 4,-2.0 -6,-0.4 -5,-0.2 0.128 60.1-118.3 -41.0 151.0 15.5 25.8 71.8 43 144 A A H > S+ 0 0 1 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.955 110.8 53.1 -64.3 -45.9 15.6 22.2 70.8 44 145 A L H > S+ 0 0 2 -7,-0.8 4,-1.9 1,-0.2 40,-0.2 0.910 111.5 43.8 -59.0 -42.2 12.0 21.7 71.1 45 146 A R H > S+ 0 0 129 1,-0.2 4,-2.2 38,-0.2 -1,-0.2 0.901 113.5 51.2 -69.8 -37.3 11.0 24.7 68.8 46 147 A S H X S+ 0 0 11 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.855 108.9 52.0 -65.6 -34.8 13.7 23.8 66.2 47 148 A L H X S+ 0 0 0 -4,-2.3 4,-3.1 2,-0.2 5,-0.2 0.965 113.1 42.0 -67.0 -50.4 12.5 20.2 66.0 48 149 A S H X S+ 0 0 14 -4,-1.9 4,-2.7 -5,-0.2 -2,-0.2 0.874 114.8 51.1 -70.3 -32.7 8.9 21.0 65.4 49 150 A T H X S+ 0 0 80 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.947 112.4 47.2 -69.7 -42.8 9.7 23.9 63.0 50 151 A A H X S+ 0 0 2 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.951 113.1 47.6 -61.9 -49.6 11.9 21.5 61.1 51 152 A L H X S+ 0 0 0 -4,-3.1 4,-3.0 1,-0.2 -2,-0.2 0.898 109.4 53.5 -60.4 -42.1 9.3 18.7 61.0 52 153 A A H X S+ 0 0 44 -4,-2.7 4,-2.1 -5,-0.2 5,-0.3 0.909 109.1 51.1 -59.4 -35.4 6.7 21.2 59.9 53 154 A G H X S+ 0 0 27 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.876 111.0 46.3 -71.0 -37.3 9.0 22.2 57.0 54 155 A I H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.952 111.2 52.9 -67.5 -42.6 9.6 18.7 55.9 55 156 A R H < S+ 0 0 98 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.870 120.5 32.6 -60.4 -37.2 5.8 18.0 56.1 56 157 A A H < S+ 0 0 41 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.867 126.6 38.0 -84.9 -40.2 5.0 21.0 53.9 57 158 A G H < S+ 0 0 1 -4,-2.9 -48,-0.2 -5,-0.3 2,-0.2 0.537 85.8 99.0 -98.4 -2.5 8.1 21.0 51.6 58 159 A S < - 0 0 2 -4,-2.1 -52,-0.1 -5,-0.2 65,-0.0 -0.505 50.4-158.2 -87.0 151.2 9.1 17.5 50.8 59 160 A Q S S+ 0 0 98 -2,-0.2 2,-0.7 -53,-0.1 -1,-0.1 0.371 72.7 91.2-102.4 3.7 8.1 15.8 47.6 60 161 A V >> - 0 0 55 1,-0.1 4,-1.7 2,-0.0 3,-0.7 -0.891 68.2-152.3-101.3 110.9 8.5 12.3 49.1 61 162 A E H 3> S+ 0 0 134 -2,-0.7 4,-2.2 1,-0.2 5,-0.2 0.809 93.0 56.1 -50.6 -37.5 5.2 11.2 50.5 62 163 A E H 3> S+ 0 0 116 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.917 106.9 51.0 -66.1 -36.7 6.8 8.9 53.1 63 164 A S H <> S+ 0 0 4 -3,-0.7 4,-2.5 2,-0.2 -2,-0.2 0.894 109.6 49.2 -67.8 -38.2 8.8 11.8 54.5 64 165 A R H X S+ 0 0 88 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.927 112.6 46.7 -66.1 -46.9 5.7 14.0 54.8 65 166 A I H X S+ 0 0 72 -4,-2.2 4,-3.6 2,-0.2 5,-0.2 0.967 114.2 48.4 -60.1 -50.7 3.7 11.4 56.6 66 167 A Q H X S+ 0 0 35 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.948 112.1 48.3 -55.8 -49.1 6.6 10.6 59.0 67 168 A A H X S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.909 114.5 47.2 -60.5 -39.1 7.2 14.3 59.8 68 169 A G H X S+ 0 0 5 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.945 109.7 51.5 -66.8 -46.1 3.4 14.6 60.4 69 170 A R H >X S+ 0 0 141 -4,-3.6 4,-1.6 1,-0.2 3,-0.6 0.978 112.3 48.6 -52.6 -54.7 3.2 11.5 62.6 70 171 A L H 3< S+ 0 0 0 -4,-2.9 10,-0.2 1,-0.2 -1,-0.2 0.861 109.6 50.3 -56.8 -38.3 6.1 13.0 64.7 71 172 A L H 3< S+ 0 0 3 -4,-2.1 10,-2.2 -5,-0.2 -1,-0.2 0.818 116.3 42.2 -70.3 -29.0 4.6 16.5 65.0 72 173 A E H << S+ 0 0 100 -4,-2.0 -1,-0.2 -3,-0.6 -2,-0.2 0.632 85.6 115.3 -90.2 -15.8 1.3 15.0 66.2 73 174 A R S < S- 0 0 70 -4,-1.6 7,-3.7 -5,-0.2 2,-0.3 -0.315 71.6-118.1 -57.2 131.1 2.8 12.3 68.5 74 175 A S E -A 79 0A 66 5,-0.3 2,-0.6 6,-0.1 5,-0.3 -0.617 22.1-162.8 -82.1 133.7 1.9 13.1 72.1 75 176 A I E > S-A 78 0A 0 3,-4.9 3,-1.5 -2,-0.3 30,-0.1 -0.968 85.1 -17.5-113.7 103.5 4.7 13.8 74.5 76 177 A G T 3 S- 0 0 9 -2,-0.6 -1,-0.2 1,-0.3 3,-0.1 0.940 132.0 -49.8 59.8 47.4 3.3 13.4 78.0 77 178 A G T 3 S+ 0 0 65 1,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.167 125.5 96.1 80.2 -24.0 -0.2 13.7 76.6 78 179 A I E < S-A 75 0A 37 -3,-1.5 -3,-4.9 1,-0.0 -1,-0.2 -0.859 84.5-102.8-103.2 139.9 0.6 16.9 74.6 79 180 A A E >> -A 74 0A 15 -2,-0.4 3,-3.6 -5,-0.3 4,-1.0 -0.321 27.8-119.1 -58.3 129.3 1.5 16.8 70.9 80 181 A L G >4 S+ 0 0 1 -7,-3.7 3,-0.7 1,-0.3 4,-0.3 0.837 112.5 63.7 -37.2 -40.9 5.2 17.2 70.1 81 182 A Q G 34 S+ 0 0 67 -10,-2.2 -1,-0.3 1,-0.2 3,-0.1 0.532 96.5 54.7 -71.2 0.9 4.3 20.3 68.2 82 183 A Q G X4 S+ 0 0 96 -3,-3.6 3,-1.4 -11,-0.1 8,-0.3 0.747 90.6 76.9 -97.1 -30.0 3.0 22.1 71.2 83 184 A W T << S+ 0 0 5 -4,-1.0 -38,-0.2 -3,-0.7 -2,-0.2 0.553 81.5 67.7 -57.5 -9.8 6.3 21.6 73.1 84 185 A G T 3 S+ 0 0 6 -4,-0.3 2,-0.3 -40,-0.2 -1,-0.3 0.166 77.8 123.1 -98.6 22.5 8.0 24.3 71.1 85 186 A T X - 0 0 59 -3,-1.4 2,-1.0 -46,-0.1 3,-0.5 -0.628 66.2-125.0 -94.5 141.0 5.9 27.1 72.6 86 187 A T T 3 S- 0 0 120 -2,-0.3 -47,-0.1 1,-0.3 -2,-0.1 -0.707 94.3 -22.2 -77.9 99.7 7.1 30.2 74.5 87 188 A G T 3 S+ 0 0 63 -2,-1.0 -1,-0.3 1,-0.1 2,-0.1 0.974 101.7 125.7 59.2 67.5 5.1 29.9 77.7 88 189 A G S <> S- 0 0 31 -3,-0.5 4,-0.7 -6,-0.1 5,-0.1 0.020 82.1 -56.3-118.6-131.8 2.2 27.6 76.8 89 190 A A H > S+ 0 0 68 2,-0.1 4,-1.4 3,-0.1 -6,-0.1 0.575 131.4 59.9 -90.7 -17.5 0.9 24.4 78.3 90 191 A A H > S+ 0 0 3 -8,-0.3 4,-1.4 2,-0.2 -1,-0.1 0.919 100.7 51.3 -76.6 -47.4 4.3 22.8 77.8 91 192 A S H > S+ 0 0 22 -6,-0.2 4,-1.0 1,-0.2 -2,-0.1 0.884 118.8 36.8 -56.6 -47.5 6.4 25.2 80.0 92 193 A Q H X S+ 0 0 109 -4,-0.7 4,-2.8 2,-0.2 5,-0.4 0.899 106.4 65.7 -73.8 -46.0 4.0 24.9 83.0 93 194 A L H X S+ 0 0 30 -4,-1.4 4,-1.3 1,-0.2 -2,-0.2 0.847 102.1 53.4 -45.2 -38.0 3.4 21.2 82.5 94 195 A V H < S+ 0 0 7 -4,-1.4 -1,-0.2 2,-0.2 -2,-0.2 0.943 111.0 40.7 -65.5 -54.3 7.1 20.7 83.3 95 196 A L H < S+ 0 0 97 -4,-1.0 -2,-0.2 1,-0.2 -1,-0.2 0.971 126.2 38.7 -53.9 -56.8 7.1 22.6 86.6 96 197 A D H < S+ 0 0 123 -4,-2.8 -2,-0.2 2,-0.1 -1,-0.2 0.542 99.8 97.3 -69.7 -17.3 3.8 21.0 87.5 97 198 A A < - 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