Protein Data Bank File : 1e5b Title : HYDROLASE 24-JUL-00 1E5B Number of Amino Acid Residues : 87 Amino Acid Sequence : 1 2 3 4 5 6 7 8 9 10 0 THR GLY CYS SER VAL THR ALA THR ARG ALA 10 GLU GLU TRP SER ASP GLY PHE ASN VAL THR 20 TYR SER VAL SER GLY SER SER ALA TRP THR 30 VAL ASN LEU ALA LEU ASN GLY SER GLN THR 40 ILE GLN ALA SER TRP ASN ALA ASN VAL THR 50 GLY SER GLY SER THR ARG THR VAL THR PRO 60 ASN GLY SER GLY ASN THR PHE GLY VAL THR 70 VAL MET LYS ASN GLY SER SER THR THR PRO 80 ALA ALA THR CYS ALA GLY SER Main and Side Chain Dihedral Angles : Residue Type Phi Psi Omega Chi 1 Chi 2 Chi 3 Chi 4 1 THR 0.0 49.8 -180.0 87.4 2 GLY -153.1 172.7 -179.9 3 CYS -59.8 143.2 179.7 37.3 4 SER -113.3 84.3 -179.6 -122.2 5 VAL -79.7 151.9 -179.8 57.0 6 THR -131.5 170.0 -180.0 6.2 7 ALA -122.0 161.1 179.9 8 THR -167.9 105.3 -179.9 -71.8 9 ARG -59.5 123.5 -180.0 -74.6 -144.3 -48.0 -125.7 10 ALA -101.4 -86.0 -179.9 11 GLU -90.0 167.1 -179.9 -46.4 -49.1 -66.1 12 GLU -170.4 146.9 179.4 175.6 -158.6 -34.3 13 TRP -155.5 -168.7 -179.6 41.2 91.3 14 SER -83.0 41.9 180.0 -80.6 15 ASP -156.8 -37.8 -179.8 -144.4 38.5 16 GLY -174.6 169.5 179.9 17 PHE -133.1 139.4 -179.9 44.5 -73.6 18 ASN -79.6 92.4 179.8 -68.5 -40.5 19 VAL -71.1 148.0 179.7 149.9 20 THR -129.9 96.2 179.5 50.8 21 TYR -83.0 126.6 -179.1 -79.9 -87.0 22 SER -102.7 117.6 179.6 -160.9 23 VAL -89.3 141.8 -180.0 174.8 24 SER -152.6 130.5 -180.0 79.4 25 GLY 134.1 -38.8 -179.9 26 SER -160.8 171.7 179.7 -138.8 27 SER -98.8 -43.6 179.6 -55.9 28 ALA -80.0 76.5 -179.5 29 TRP -123.7 170.2 179.7 49.2 -93.8 30 THR -138.8 116.1 -179.8 -57.3 31 VAL -103.0 99.7 179.8 166.6 32 ASN -70.6 107.8 -179.9 -157.4 51.8 33 LEU -79.8 144.6 179.9 -85.6 -176.2 34 ALA -137.8 99.2 -179.9 35 LEU -60.5 170.8 -179.8 -80.9 -53.0 36 ASN -117.5 147.3 179.9 -29.8 -67.7 37 GLY 58.9 -139.0 -179.9 38 SER -92.3 15.0 180.0 -46.4 39 GLN -49.4 171.3 -179.9 -82.4 -178.6 1.6 40 THR -156.3 169.9 179.8 90.1 41 ILE -95.6 107.0 -179.7 -72.4 -60.8 42 GLN -82.9 -33.6 -179.9 178.6 161.3 45.1 43 ALA -163.4 169.4 179.9 44 SER -162.0 168.1 -180.0 62.4 45 TRP -170.0 168.7 179.9 49.7 90.5 46 ASN 69.6 4.2 -180.0 -108.8 -8.6 47 ALA -176.3 147.1 179.9 48 ASN -80.0 101.2 -180.0 -69.8 -82.7 49 VAL -105.3 137.8 180.0 175.2 50 THR -158.0 155.1 180.0 39.5 51 GLY -172.7 -167.0 179.8 52 SER -170.5 68.9 -180.0 -116.6 53 GLY 155.7 -96.6 180.0 54 SER -137.5 25.2 179.8 -96.2 55 THR -160.5 144.7 180.0 36.6 56 ARG -138.4 136.9 -179.9 -45.6 -135.6 -175.8 -117.0 57 THR -83.8 126.3 -179.9 -60.8 58 VAL -99.1 152.3 180.0 175.0 59 THR -146.8 147.0 180.0 35.6 60 PRO -78.3 143.7 180.0 22.4 -20.7 61 ASN -90.0 -26.6 180.0 48.9 92.1 62 GLY 136.1 -10.1 -180.0 63 SER -155.8 23.1 -180.0 -145.4 64 GLY -138.3 64.1 180.0 65 ASN -53.8 -37.6 180.0 -79.7 19.0 66 THR -95.2 125.6 180.0 -58.4 67 PHE -111.1 167.4 179.8 73.7 70.9 68 GLY -145.1 134.1 -179.7 69 VAL -141.6 151.6 179.8 -50.4 70 THR -79.9 138.4 -179.9 -74.2 71 VAL -108.7 108.1 179.5 173.9 72 MET -61.6 88.4 -179.5 -90.1 -92.9 111.7 73 LYS -41.7 -42.6 -179.9 -74.0 -172.7 -173.2 -161.5 74 ASN 38.6 45.8 180.0 -78.2 -16.5 75 GLY 91.4 24.9 180.0 76 SER -157.8 113.3 -180.0 -87.5 77 SER -102.1 24.3 -179.8 60.4 78 THR -90.5 148.0 179.6 -109.2 79 THR -72.8 148.4 179.5 -73.4 80 PRO -74.5 172.2 -179.9 20.5 -19.7 81 ALA -99.5 149.3 -179.8 82 ALA -140.7 133.3 179.8 83 THR -127.2 157.3 -179.7 29.5 84 CYS -140.2 166.3 179.9 -158.1 85 ALA -156.2 150.0 -179.9 86 GLY -83.9 127.7 -180.0 87 SER -128.7 -178.5 0.0 -155.9 Alpha Carbon Cartesian Coordinates : Residue Type X Y Z 1 THR -18.253 2.544 -10.243 2 GLY -15.288 3.270 -7.945 3 CYS -11.484 3.647 -8.002 4 SER -9.720 0.441 -9.098 5 VAL -6.468 0.260 -7.103 6 THR -4.039 -2.594 -7.757 7 ALA -0.983 -4.021 -5.982 8 THR 2.516 -4.945 -7.211 9 ARG 5.449 -6.102 -5.048 10 ALA 8.439 -3.929 -6.024 11 GLU 11.484 -4.250 -3.729 12 GLU 11.906 -6.966 -1.070 13 TRP 14.500 -8.297 1.408 14 SER 14.780 -10.299 4.657 15 ASP 12.943 -7.536 6.564 16 GLY 10.215 -5.967 4.386 17 PHE 9.198 -5.305 0.766 18 ASN 8.348 -2.011 -0.971 19 VAL 4.811 -2.751 -2.196 20 THR 3.568 -0.517 -5.029 21 TYR -0.225 -0.213 -5.311 22 SER -1.222 1.410 -8.629 23 VAL -4.496 3.380 -8.572 24 SER -6.387 3.815 -11.865 25 GLY -9.866 5.198 -12.632 26 SER -9.936 8.491 -10.698 27 SER -7.748 10.860 -8.653 28 ALA -9.917 11.320 -5.543 29 TRP -9.691 7.678 -4.422 30 THR -8.850 5.941 -1.129 31 VAL -6.850 2.696 -0.909 32 ASN -7.255 1.216 2.592 33 LEU -3.996 -0.713 3.108 34 ALA -4.150 -3.784 5.374 35 LEU -0.851 -5.396 6.436 36 ASN -0.850 -9.136 7.221 37 GLY 0.075 -10.821 10.525 38 SER 2.152 -8.482 12.720 39 GLN 3.492 -6.688 9.625 40 THR 3.740 -2.887 9.887 41 ILE 4.265 0.236 7.746 42 GLN 7.981 1.128 7.759 43 ALA 7.673 3.840 5.080 44 SER 5.434 5.103 2.250 45 TRP 5.348 7.659 -0.592 46 ASN 3.287 8.895 -3.568 47 ALA 0.359 9.061 -1.124 48 ASN -0.386 10.043 2.493 49 VAL -0.549 6.679 4.299 50 THR -1.220 6.470 8.055 51 GLY -2.724 4.047 10.600 52 SER -2.314 2.633 14.122 53 GLY -2.741 -1.148 14.476 54 SER -3.209 -3.407 11.429 55 THR -4.650 -1.011 8.831 56 ARG -3.760 2.402 7.360 57 THR -5.849 4.768 5.205 58 VAL -4.046 5.765 1.985 59 THR -4.737 9.010 0.088 60 PRO -3.645 10.546 -3.220 61 ASN -1.523 13.725 -3.125 62 GLY -2.647 14.962 -6.563 63 SER -0.062 13.352 -8.871 64 GLY 0.735 9.943 -7.338 65 ASN -2.172 7.569 -8.052 66 THR 0.238 4.679 -7.381 67 PHE 1.761 4.643 -3.876 68 GLY 4.527 2.468 -2.392 69 VAL 5.258 1.512 1.235 70 THR 7.650 -0.903 2.980 71 VAL 5.971 -3.965 4.531 72 MET 7.676 -5.161 7.731 73 LYS 7.492 -8.860 6.804 74 ASN 8.113 -9.581 10.507 75 GLY 7.859 -13.271 9.553 76 SER 5.618 -12.685 6.509 77 SER 6.716 -11.916 2.928 78 THR 3.136 -11.802 1.595 79 THR 1.723 -8.605 0.045 80 PRO -0.866 -6.695 2.066 81 ALA -4.487 -6.241 0.964 82 ALA -5.775 -2.980 -0.527 83 THR -9.345 -1.842 -1.245 84 CYS -10.736 1.345 -2.814 85 ALA -14.097 3.111 -3.225 86 GLY -15.479 6.087 -5.184 87 SER -16.250 9.094 -2.955 Richards-Kundrot Secondary Structure Assignment : 1 2 3 4 5 6 7 8 9 10 0 S S S S S S S S S S 10 S C T T T T/S S S S S 20 S S S S S C C S S S 30 S S S S S S S S S S 40 S S S C C S S S S S 50 S S S S S S S S S S/T 60 T T T C S S S S S S 70 S S T T T T S S S S 80 S S S S S/S S S Kabsch-Sander Secondary Structure Assignment : 1 2 3 4 5 6 7 8 9 10 0 B B 10 S e E E E E E 20 E B S S S 30 e E E E t T T t e 40 E E E E E S B E 50 E e S S e E E e B 60 S S S S E E E E 70 E E e S S S 80 E E E Buried Surface Area Percentages : Residue Type Buried Area % Buried % Polar Cover 1 THR 0.0 0.0 96.1 2 GLY 20.1 57.7 71.2 3 CYS 98.3 99.0 49.1 4 SER 13.5 16.2 89.4 5 VAL 114.6 96.4 44.5 6 THR 25.5 23.9 78.9 7 ALA 50.2 69.2 54.6 8 THR 26.7 24.9 85.4 9 ARG 111.4 53.3 75.0 10 ALA 48.6 67.0 68.8 11 GLU 45.1 32.5 72.5 12 GLU 78.5 56.6 66.9 13 TRP 112.5 54.9 70.1 14 SER 0.0 0.0 81.1 15 ASP 36.2 32.7 70.8 16 GLY 34.8 100.0 45.0 17 PHE 166.8 100.0 39.4 18 ASN 93.6 77.5 46.9 19 VAL 118.8 100.0 37.9 20 THR 75.0 70.2 53.4 21 TYR 178.5 98.6 31.9 22 SER 39.2 46.9 72.9 23 VAL 118.8 100.0 41.5 24 SER 21.7 26.0 82.9 25 GLY 2.5 7.1 78.6 26 SER 25.7 30.7 78.6 27 SER 17.3 20.7 80.7 28 ALA 4.7 6.5 77.9 29 TRP 204.1 99.5 40.3 30 THR 58.5 54.7 58.2 31 VAL 118.8 100.0 25.8 32 ASN 61.5 50.8 73.7 33 LEU 147.7 100.0 30.4 34 ALA 46.3 63.8 61.6 35 LEU 145.0 98.1 43.8 36 ASN 84.3 69.7 67.8 37 GLY 0.0 0.0 85.0 38 SER 4.4 5.3 86.9 39 GLN 148.6 100.0 48.3 40 THR 56.5 52.9 69.8 41 ILE 131.6 91.7 47.0 42 GLN 64.9 43.7 67.2 43 ALA 27.2 37.5 68.7 44 SER 67.6 80.9 49.2 45 TRP 104.8 51.1 73.5 46 ASN 56.2 46.5 69.5 47 ALA 72.3 99.6 52.5 48 ASN 25.9 21.4 78.9 49 VAL 118.8 100.0 37.6 50 THR 13.3 12.5 78.9 51 GLY 20.4 58.7 66.8 52 SER 5.2 6.2 88.3 53 GLY 0.0 0.0 85.6 54 SER 25.7 30.7 83.0 55 THR 45.9 43.0 74.6 56 ARG 161.5 77.3 59.8 57 THR 42.7 40.0 71.0 58 VAL 118.8 100.0 33.3 59 THR 58.6 54.8 60.6 60 PRO 107.4 86.2 62.5 61 ASN 70.7 58.5 73.4 62 GLY 1.5 4.4 75.7 63 SER 2.6 3.2 89.5 64 GLY 30.1 86.4 83.1 65 ASN 74.0 61.2 69.8 66 THR 67.7 63.3 74.2 67 PHE 166.8 100.0 32.8 68 GLY 34.7 99.9 47.0 69 VAL 118.8 100.0 29.7 70 THR 98.9 92.5 51.1 71 VAL 118.8 100.0 42.7 72 MET 129.3 81.1 70.2 73 LYS 154.2 88.9 59.8 74 ASN 64.2 53.1 63.4 75 GLY 0.0 0.0 82.8 76 SER 49.2 58.9 70.9 77 SER 37.1 44.4 70.8 78 THR 31.5 29.5 79.9 79 THR 82.0 76.7 46.4 80 PRO 124.4 99.9 43.0 81 ALA 12.7 17.5 78.5 82 ALA 70.6 97.3 43.2 83 THR 14.6 13.6 78.6 84 CYS 96.1 96.9 49.9 85 ALA 9.5 13.1 76.1 86 GLY 18.1 51.9 72.8 87 SER 7.6 9.1 91.0