Protein Data Bank File : 1he9a Title : TOXIN (EXOENZYME S) 21-NOV-00 1HE9 Number of Amino Acid Residues : 131 Amino Acid Sequence : 1 2 3 4 5 6 7 8 9 10 0 LYS GLN VAL LEU GLN GLN ALA LEU PRO THR 10 LEU LYS GLY LEU ASP LYS ALA SER GLU LEU 20 ALA THR LEU THR PRO GLU GLY LEU ALA ARG 30 GLU HIS SER ARG LEU ALA SER GLY ASP GLY 40 ALA LEU ARG SER LEU SER THR ALA LEU ALA 50 GLY ILE ARG ALA GLY SER GLN VAL GLU GLU 60 SER ARG ILE GLN ALA GLY ARG LEU LEU GLU 70 ARG SER ILE GLY GLY ILE ALA LEU GLN GLN 80 TRP GLY THR THR GLY GLY ALA ALA SER GLN 90 LEU VAL LEU ASP ALA SER PRO GLU LEU ARG 100 ARG GLU ILE THR ASP GLN LEU HIS GLN VAL 110 SER GLU VAL ALA LEU LEU ARG GLN ALA VAL 120 GLU SER GLU VAL SER ARG VAL SER ALA ASP 130 TYR Main and Side Chain Dihedral Angles : Residue Type Phi Psi Omega Chi 1 Chi 2 Chi 3 Chi 4 1 LYS 0.0 3.5 179.8 158.7 -168.8 -75.5 -170.4 2 GLN -68.8 17.2 82.8 -166.7 67.5 -59.4 3 VAL 31.3 -39.6 175.8 -11.6 4 LEU -59.6 -42.3 177.4 -85.6 -23.7 5 GLN -61.5 -41.8 -177.8 -72.4 169.6 -164.2 6 GLN -67.9 -21.0 175.3 -117.3 85.8 -152.1 7 ALA -86.6 -2.7 -178.7 8 LEU -42.1 -45.3 179.8 -120.8 -150.7 9 PRO -44.7 34.0 60.7 -35.1 43.8 10 THR 62.7 -39.9 -178.3 -101.8 11 LEU -65.6 -35.3 -178.2 -67.2 -178.8 12 LYS -73.8 -29.4 176.2 -56.7 -169.9 -73.6 174.9 13 GLY -66.5 -47.9 177.3 14 LEU -56.0 -49.0 179.0 -101.1 22.7 15 ASP -54.6 -47.2 -179.3 -67.5 -19.1 16 LYS -66.9 0.3 -177.5 -65.9 173.4 139.0 56.7 17 ALA -104.8 -1.4 -176.3 18 SER -51.2 -37.7 178.5 60.3 19 GLU -47.2 -37.7 -178.9 158.3 175.1 -173.5 20 LEU -58.8 -21.7 -178.3 -66.6 174.4 21 ALA -71.8 -17.2 179.4 22 THR -134.8 9.4 179.3 59.6 23 LEU -45.7 131.1 178.9 -172.8 50.6 24 THR -100.1 154.7 179.4 63.8 25 PRO -47.8 -45.8 -179.4 -29.6 35.7 26 GLU -69.7 -35.2 179.1 16.4 -70.2 -46.8 27 GLY -63.1 -39.9 178.8 28 LEU -60.5 -45.7 179.1 172.0 62.1 29 ALA -55.9 -48.2 179.8 30 ARG -67.0 -71.2 -177.8 176.3 168.7 54.0 -88.9 31 GLU -80.8 12.1 -179.0 57.8 -154.5 -51.3 32 HIS -24.7 -60.8 179.8 64.6 68.4 33 SER -52.9 -95.1 -178.4 139.3 34 ARG -17.1 -61.4 179.3 -160.6 -80.9 -78.7 -169.3 35 LEU -70.2 48.2 179.9 53.7 38.5 36 ALA -158.4 8.8 -176.4 37 SER -165.2 179.7 179.2 44.9 38 GLY 55.6 -109.0 -178.9 39 ASP -108.5 1.8 -179.1 -139.3 -163.2 40 GLY -41.0 151.0 -178.3 41 ALA -64.3 -45.9 -177.2 42 LEU -59.0 -42.2 -179.0 -97.1 4.7 43 ARG -69.8 -37.3 -180.0 -171.0 168.2 -173.7 -111.4 44 SER -65.6 -34.8 -178.5 -51.4 45 LEU -67.0 -50.4 -175.7 173.1 54.5 46 SER -70.3 -32.7 178.5 58.8 47 THR -69.7 -42.8 178.4 -98.6 48 ALA -61.9 -49.6 -179.6 49 LEU -60.4 -42.1 176.0 -58.9 168.2 50 ALA -59.4 -35.4 -179.5 51 GLY -71.0 -37.3 175.5 52 ILE -67.5 -42.6 -178.7 -64.3 163.0 53 ARG -60.4 -37.2 178.5 176.0 -160.7 -135.4 161.7 54 ALA -84.9 -40.2 -174.2 55 GLY -98.4 -2.5 -178.5 56 SER -87.0 151.2 178.7 164.3 57 GLN -102.4 3.7 178.9 -69.2 175.2 -92.9 58 VAL -101.3 110.9 -179.4 -177.8 59 GLU -50.6 -37.5 -179.7 -177.3 -171.1 167.1 60 GLU -66.1 -36.7 179.2 170.9 61.5 175.6 61 SER -67.8 -38.2 178.2 -65.5 62 ARG -66.1 -46.9 178.6 -58.1 -167.5 -65.7 -86.5 63 ILE -60.1 -50.7 179.4 -56.7 -51.1 64 GLN -55.8 -49.1 -178.5 -88.7 -38.9 97.4 65 ALA -60.5 -39.1 178.1 66 GLY -66.8 -46.1 177.3 67 ARG -52.6 -54.7 -179.9 -67.5 -156.2 159.7 104.7 68 LEU -56.8 -38.3 179.2 -92.0 9.8 69 LEU -70.3 -29.0 -178.7 -85.0 163.3 70 GLU -90.2 -15.8 -178.5 -64.9 -75.4 -9.4 71 ARG -57.2 131.1 -177.7 177.0 160.7 -49.8 168.1 72 SER -82.1 133.7 179.6 51.5 73 ILE -113.7 103.5 -177.0 -57.7 -48.1 74 GLY 59.8 47.4 -179.1 75 GLY 80.2 -24.0 177.7 76 ILE -103.2 139.9 -179.2 -66.2 166.1 77 ALA -58.3 129.3 177.7 78 LEU -37.2 -40.9 -176.8 171.1 71.8 79 GLN -71.2 0.9 179.1 106.8 -158.1 -60.4 80 GLN -97.1 -30.0 -178.8 -45.6 -76.4 -6.0 81 TRP -57.5 -9.8 179.7 -70.1 78.3 82 GLY -98.6 22.5 -178.3 83 THR -94.5 141.0 178.5 -71.9 84 THR -77.9 99.7 179.1 172.6 85 GLY 59.2 67.5 179.2 86 GLY -118.6 -131.8 179.4 87 ALA -90.7 -17.5 -178.7 88 ALA -76.6 -47.4 -179.2 89 SER -56.6 -47.5 179.3 -39.8 90 GLN -73.8 -46.0 179.7 -81.0 -98.7 -167.3 91 LEU -45.2 -38.0 -178.8 -161.6 -164.9 92 VAL -65.5 -54.3 177.0 167.9 93 LEU -53.9 -56.8 179.9 -73.8 29.1 94 ASP -69.7 -17.3 177.2 -72.2 55.0 95 ALA -68.8 168.7 -175.6 96 SER -129.5 150.2 180.0 25.6 97 PRO -37.4 -9.1 179.2 -37.9 43.6 98 GLU -93.0 -53.5 179.0 41.0 148.4 83.3 99 LEU -66.4 -30.1 -179.5 -134.0 -160.6 100 ARG -71.1 -37.8 178.1 -77.0 147.3 52.0 -169.7 101 ARG -71.1 -37.0 -179.3 -170.7 73.5 169.5 -160.8 102 GLU -59.1 -58.0 -178.6 -171.9 -168.5 -29.0 103 ILE -62.4 -24.3 -179.0 108.4 141.1 104 THR -74.2 -46.2 177.2 -103.6 105 ASP -61.1 -36.1 -175.2 -55.5 0.3 106 GLN -70.6 -46.9 179.6 -82.1 151.8 47.2 107 LEU -59.2 -33.0 179.2 -75.0 176.2 108 HIS -68.1 -43.1 -178.5 -66.4 173.0 109 GLN -62.3 -40.6 178.7 176.8 50.0 27.5 110 VAL -57.0 23.7 86.9 163.1 111 SER 16.3 -33.0 174.2 50.2 112 GLU -70.0 -39.5 178.4 -81.0 176.1 67.2 113 VAL -56.7 -36.1 178.7 156.4 114 ALA -64.7 -31.9 177.1 115 LEU -77.1 -48.7 178.0 -71.7 168.1 116 LEU -45.7 -50.2 -177.7 -137.9 -150.2 117 ARG -61.8 -26.9 175.9 104.9 172.8 -92.7 144.7 118 GLN -65.9 -44.9 179.8 -61.0 -176.4 -157.8 119 ALA -62.8 -42.5 -177.5 120 VAL -67.6 -39.6 -179.4 174.5 121 GLU -58.8 -43.0 -176.7 -80.0 -172.7 7.1 122 SER -76.5 -21.0 174.3 75.0 123 GLU -73.5 -44.6 178.5 170.0 171.0 -169.0 124 VAL -59.1 -38.0 -178.5 162.0 125 SER -77.5 -27.0 179.2 84.4 126 ARG -70.4 -45.0 -178.4 -169.1 -155.9 81.8 -146.8 127 VAL -61.6 -39.4 -179.1 151.1 128 SER -103.3 28.0 179.3 72.5 129 ALA -54.0 -73.0 -178.5 130 ASP -72.5 7.5 -175.9 -39.1 131.1 131 TYR -120.5 49.4 0.0 -32.3 74.0 Alpha Carbon Cartesian Coordinates : Residue Type X Y Z 1 LYS 3.147 28.903 47.872 2 GLN 3.778 25.199 47.420 3 VAL 8.267 27.938 48.164 4 LEU 7.816 25.485 50.988 5 GLN 9.782 23.035 48.748 6 GLN 12.606 25.438 48.083 7 ALA 13.139 25.728 51.796 8 LEU 13.603 21.939 52.525 9 PRO 17.340 22.615 53.026 10 THR 15.004 21.752 57.705 11 LEU 18.304 20.004 58.239 12 LYS 19.694 22.779 60.371 13 GLY 16.552 22.596 62.529 14 LEU 16.995 18.868 63.035 15 ASP 20.637 19.678 63.961 16 LYS 19.694 22.238 66.585 17 ALA 17.522 19.565 68.184 18 SER 20.259 17.039 68.989 19 GLU 20.284 17.614 72.777 20 LEU 16.809 15.968 72.839 21 ALA 18.326 12.650 71.869 22 THR 19.828 12.293 75.362 23 LEU 17.768 14.843 77.350 24 THR 17.598 13.509 80.898 25 PRO 14.542 13.620 83.197 26 GLU 16.361 16.107 85.493 27 GLY 17.581 18.127 82.517 28 LEU 14.019 18.643 81.182 29 ALA 13.015 19.913 84.627 30 ARG 15.850 22.434 84.658 31 GLU 15.979 23.951 81.167 32 HIS 12.326 23.108 80.622 33 SER 11.837 26.611 79.413 34 ARG 14.854 27.441 77.220 35 LEU 14.835 24.181 75.231 36 ALA 11.398 25.230 73.999 37 SER 11.742 28.607 72.322 38 GLY 14.095 30.955 70.656 39 ASP 16.759 28.560 69.405 40 GLY 15.546 25.846 71.832 41 ALA 15.635 22.209 70.791 42 LEU 11.951 21.716 71.058 43 ARG 11.018 24.656 68.827 44 SER 13.654 23.846 66.243 45 LEU 12.504 20.241 66.001 46 SER 8.865 21.043 65.395 47 THR 9.677 23.850 63.018 48 ALA 11.947 21.548 61.081 49 LEU 9.347 18.725 60.987 50 ALA 6.651 21.175 59.891 51 GLY 9.033 22.207 57.018 52 ILE 9.564 18.657 55.946 53 ARG 5.802 18.001 56.145 54 ALA 5.039 21.002 53.891 55 GLY 8.069 20.992 51.646 56 SER 9.059 17.469 50.836 57 GLN 8.094 15.817 47.598 58 VAL 8.539 12.328 49.080 59 GLU 5.206 11.202 50.507 60 GLU 6.795 8.912 53.140 61 SER 8.779 11.850 54.482 62 ARG 5.685 14.044 54.777 63 ILE 3.653 11.351 56.632 64 GLN 6.598 10.597 59.034 65 ALA 7.150 14.270 59.768 66 GLY 3.403 14.639 60.381 67 ARG 3.205 11.531 62.632 68 LEU 6.107 12.970 64.673 69 LEU 4.557 16.455 65.025 70 GLU 1.296 14.990 66.214 71 ARG 2.810 12.336 68.543 72 SER 1.854 13.092 72.147 73 ILE 4.737 13.805 74.493 74 GLY 3.290 13.390 77.972 75 GLY -0.234 13.675 76.632 76 ILE 0.557 16.876 74.646 77 ALA 1.480 16.776 70.917 78 LEU 5.198 17.193 70.134 79 GLN 4.290 20.275 68.193 80 GLN 2.996 22.111 71.243 81 TRP 6.254 21.580 73.069 82 GLY 7.992 24.315 71.098 83 THR 5.946 27.141 72.626 84 THR 7.071 30.245 74.507 85 GLY 5.073 29.872 77.724 86 GLY 2.176 27.628 76.830 87 ALA 0.931 24.380 78.348 88 ALA 4.333 22.784 77.830 89 SER 6.354 25.244 79.981 90 GLN 4.034 24.879 83.002 91 LEU 3.373 21.169 82.501 92 VAL 7.080 20.732 83.284 93 LEU 7.139 22.620 86.606 94 ASP 3.757 20.959 87.482 95 ALA 4.763 17.619 85.937 96 SER 6.094 14.906 88.236 97 PRO 9.125 12.510 88.264 98 GLU 6.672 10.181 86.558 99 LEU 5.464 12.310 83.559 100 ARG 9.068 13.540 83.242 101 ARG 10.670 10.173 82.698 102 GLU 7.794 9.611 80.279 103 ILE 8.173 12.664 78.128 104 THR 11.956 12.083 78.145 105 ASP 11.735 8.538 76.910 106 GLN 9.305 9.697 74.246 107 LEU 11.543 12.520 73.083 108 HIS 14.433 10.047 72.769 109 GLN 12.292 7.773 70.550 110 VAL 11.390 10.767 68.341 111 SER 15.891 8.064 66.619 112 GLU 13.016 8.142 64.109 113 VAL 14.253 11.732 63.180 114 ALA 17.602 10.175 62.361 115 LEU 15.980 8.007 59.736 116 LEU 13.826 10.837 58.469 117 ARG 16.919 12.979 58.083 118 GLN 18.646 10.487 55.839 119 ALA 15.766 10.662 53.387 120 VAL 15.599 14.395 53.558 121 GLU 19.296 14.795 53.084 122 SER 19.249 12.854 49.936 123 GLU 16.190 14.682 48.579 124 VAL 17.928 17.982 49.295 125 SER 20.986 16.792 47.483 126 ARG 18.901 15.321 44.568 127 VAL 16.952 18.560 44.169 128 SER 20.116 20.624 44.052 129 ALA 22.539 18.545 41.989 130 ASP 22.871 20.917 38.957 131 TYR 22.106 24.006 41.083 Richards-Kundrot Secondary Structure Assignment : 1 2 3 4 5 6 7 8 9 10 0 C C/X X/H H H H H H C/X X/H 10 H H H H H H H H/T T T 20 T/S S S S/H H H H H H H 30 H H/H H H 3 3 3 C C H 40 H H H H H H H H H H 50 H H H H H H C H H H 60 H H H H H H H H H H 70 H T T T T C T T T T 80 C S S S S H H H H H 90 H H 3 C C H H H H H 100 H H H H H H H H H H/X 110 X/H H H H H H H H H H 120 H H H H H H H H H/S S/S 130 S Kabsch-Sander Secondary Structure Assignment : 1 2 3 4 5 6 7 8 9 10 0 t T T T T t h 10 H H H H H h G G G G 20 G g t h H H H H H H 30 H h T T T T t T T h 40 H H H H H H H H H H 50 H H H H H h S h H H 60 H H H H H H H H H H 70 h E E T T E E e G G 80 g T t T T h H H H H 90 H H H H h t T h H H 100 H H H H H H H H H h 110 h H H H H H H H H H 120 H H H H H H H h t 130 Buried Surface Area Percentages : Residue Type Buried Area % Buried % Polar Cover 1 LYS 25.3 14.6 75.9 2 GLN 25.5 17.1 83.0 3 VAL 28.2 23.7 73.3 4 LEU 90.0 60.9 58.5 5 GLN 95.0 63.9 69.8 6 GLN 22.7 15.3 81.5 7 ALA 10.1 13.9 82.2 8 LEU 141.7 95.9 49.2 9 PRO 63.0 50.6 62.7 10 THR 99.5 93.1 44.8 11 LEU 119.6 80.9 51.4 12 LYS 14.3 8.2 86.9 13 GLY 26.2 75.3 56.5 14 LEU 147.5 99.8 36.6 15 ASP 45.2 40.9 77.8 16 LYS 71.2 41.0 81.5 17 ALA 67.5 93.0 52.8 18 SER 8.6 10.3 85.9 19 GLU 83.9 60.6 68.2 20 LEU 141.6 95.8 35.7 21 ALA 23.2 32.0 74.6 22 THR 9.9 9.3 82.8 23 LEU 141.2 95.5 47.9 24 THR 40.3 37.7 71.0 25 PRO 107.0 85.9 59.7 26 GLU 36.7 26.5 77.3 27 GLY 31.6 90.8 75.1 28 LEU 146.3 99.0 33.3 29 ALA 49.9 68.7 66.5 30 ARG 45.9 22.0 82.8 31 GLU 101.0 72.9 63.1 32 HIS 112.6 75.0 47.1 33 SER 26.9 32.2 65.7 34 ARG 73.5 35.2 84.8 35 LEU 147.6 99.8 40.6 36 ALA 67.5 93.0 66.4 37 SER 55.2 66.0 62.0 38 GLY 0.0 0.0 81.5 39 ASP 25.7 23.3 78.5 40 GLY 34.8 100.0 70.9 41 ALA 71.3 98.2 51.4 42 LEU 146.6 99.2 30.4 43 ARG 79.8 38.2 85.0 44 SER 73.0 87.3 57.4 45 LEU 142.5 96.4 28.4 46 SER 72.8 87.1 52.3 47 THR 32.1 30.1 74.3 48 ALA 70.3 96.8 54.0 49 LEU 147.8 100.0 27.4 50 ALA 30.5 42.0 65.7 51 GLY 8.7 25.1 80.1 52 ILE 143.5 100.0 33.7 53 ARG 115.5 55.3 66.1 54 ALA 36.9 50.8 65.3 55 GLY 34.8 100.0 61.4 56 SER 83.6 100.0 53.4 57 GLN 74.1 49.9 82.5 58 VAL 63.2 53.2 78.7 59 GLU 28.8 20.8 80.4 60 GLU 35.0 25.2 72.4 61 SER 81.6 97.6 41.1 62 ARG 125.9 60.3 68.9 63 ILE 64.9 45.2 77.7 64 GLN 112.8 75.9 58.5 65 ALA 72.6 100.0 43.1 66 GLY 31.2 89.6 68.8 67 ARG 73.2 35.0 80.5 68 LEU 147.5 99.8 45.8 69 LEU 144.2 97.5 45.8 70 GLU 58.5 42.2 84.8 71 ARG 139.2 66.6 62.3 72 SER 36.1 43.1 74.6 73 ILE 143.5 100.0 36.0 74 GLY 34.8 100.0 55.6 75 GLY 0.1 0.3 75.9 76 ILE 105.2 73.3 51.5 77 ALA 59.9 82.5 68.4 78 LEU 147.7 99.9 30.7 79 GLN 96.4 64.8 64.5 80 GLN 62.9 42.3 70.0 81 TRP 201.4 98.3 31.5 82 GLY 32.8 94.2 64.4 83 THR 51.0 47.7 76.0 84 THR 5.8 5.5 78.2 85 GLY 7.1 20.3 77.6 86 GLY 16.6 47.7 69.7 87 ALA 14.8 20.4 70.9 88 ALA 70.7 97.4 52.3 89 SER 64.9 77.6 63.2 90 GLN 47.4 31.9 76.6 91 LEU 120.0 81.2 42.8 92 VAL 113.9 95.9 41.0 93 LEU 67.6 45.7 75.9 94 ASP 26.5 23.9 81.0 95 ALA 67.9 93.5 46.3 96 SER 45.1 54.0 60.7 97 PRO 34.3 27.5 76.6 98 GLU 19.3 13.9 80.2 99 LEU 112.2 75.9 56.4 100 ARG 156.7 75.0 50.2 101 ARG 60.9 29.2 79.8 102 GLU 67.8 48.9 72.5 103 ILE 142.1 99.0 27.6 104 THR 104.9 98.2 48.3 105 ASP 47.9 43.3 67.4 106 GLN 100.9 67.9 60.2 107 LEU 147.7 99.9 28.6 108 HIS 92.0 61.3 73.5 109 GLN 54.1 36.4 82.6 110 VAL 116.9 98.4 35.9 111 SER 26.6 31.9 83.0 112 GLU 106.7 77.0 71.5 113 VAL 95.2 80.1 37.4 114 ALA 20.5 28.2 68.7 115 LEU 29.2 19.8 84.8 116 LEU 140.3 94.9 37.0 117 ARG 152.3 72.9 55.8 118 GLN 36.5 24.5 78.7 119 ALA 32.2 44.4 78.6 120 VAL 118.8 100.0 34.3 121 GLU 68.5 49.4 68.3 122 SER 17.4 20.9 84.5 123 GLU 132.8 95.8 51.7 124 VAL 95.6 80.4 43.4 125 SER 19.4 23.2 80.5 126 ARG 78.2 37.4 73.5 127 VAL 64.2 54.0 77.1 128 SER 44.3 53.0 64.6 129 ALA 23.0 31.6 83.4 130 ASP 13.9 12.6 74.5 131 TYR 50.9 28.1 85.1