==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CARBOXYL METHYLESTERASE 09-MAR-95 1CHD . COMPND 2 MOLECULE: CHEB METHYLESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHIMURIUM; . AUTHOR A.H.WEST,E.MARTINEZ-HACKERT,A.M.STOCK . 198 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8861.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 16.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 7.1 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 . 2 1.0 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 . 9 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 48 24.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 2.0 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 0 1 0 3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 2 1 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 PARALLEL BRIDGES PER LADDER . 3 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 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 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 1 152 A L 0 0 141 0, 0.0 196,-3.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -61.8 35.2 11.1 30.0 2 153 A L B -A 196 0A 45 194,-0.3 194,-0.3 1,-0.1 193,-0.1 -0.764 360.0-140.9 -98.1 145.0 36.0 13.1 26.8 3 154 A S S S+ 0 0 79 192,-3.8 2,-0.3 -2,-0.3 193,-0.1 0.626 92.2 37.7 -75.2 -12.1 39.5 13.9 25.6 4 155 A S S S- 0 0 44 191,-0.4 2,-0.5 119,-0.0 -2,-0.1 -0.976 93.2-104.8-138.6 152.9 38.3 17.3 24.6 5 156 A E + 0 0 61 -2,-0.3 2,-0.3 27,-0.0 -2,-0.0 -0.673 46.0 177.9 -79.1 123.5 35.8 19.8 26.1 6 157 A K - 0 0 25 -2,-0.5 27,-0.7 -4,-0.0 2,-0.3 -0.767 8.8-170.7-123.5 166.1 32.6 19.8 24.2 7 158 A L E -bc 33 124B 2 116,-1.6 118,-1.7 -2,-0.3 2,-0.4 -0.982 17.8-129.7-154.2 164.9 29.3 21.6 24.5 8 159 A I E -bc 34 125B 0 25,-2.4 27,-3.1 -2,-0.3 2,-0.4 -0.971 14.9-161.0-120.2 133.9 25.7 21.7 23.2 9 160 A A E -bc 35 126B 0 116,-2.5 118,-2.7 -2,-0.4 2,-0.4 -0.961 10.8-170.2-117.9 130.0 23.9 24.9 22.1 10 161 A I E -bc 36 127B 0 25,-2.5 27,-2.6 -2,-0.4 2,-0.4 -0.965 7.8-171.1-124.7 140.3 20.1 24.9 21.8 11 162 A G E +bc 37 128B 0 116,-2.0 118,-2.8 -2,-0.4 2,-0.3 -0.974 18.3 153.6-127.9 140.8 17.8 27.5 20.3 12 163 A A E +b 38 0B 0 25,-1.7 27,-2.3 -2,-0.4 119,-0.2 -0.993 15.9 172.6-160.5 162.7 14.0 27.5 20.6 13 164 A S > + 0 0 13 117,-2.7 3,-2.5 1,-0.3 4,-0.3 -0.144 63.4 27.3-140.2-120.8 10.9 29.7 20.6 14 165 A T T 3 S+ 0 0 70 1,-0.3 146,-0.6 2,-0.1 145,-0.3 -0.261 133.1 9.8 -56.8 121.6 7.2 28.8 20.7 15 166 A G T >> S+ 0 0 18 144,-0.1 4,-1.7 -2,-0.1 3,-0.5 0.250 97.4 118.8 90.3 -10.4 6.6 25.4 22.4 16 167 A G H <> + 0 0 0 -3,-2.5 4,-3.3 114,-0.2 5,-0.3 0.731 57.4 65.4 -60.1 -30.2 10.3 25.5 23.5 17 168 A T H 3> S+ 0 0 55 -4,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.917 110.7 37.1 -63.0 -41.5 9.8 25.5 27.3 18 169 A E H <> S+ 0 0 140 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.892 117.8 52.1 -75.4 -37.8 8.3 22.0 27.3 19 170 A A H X S+ 0 0 5 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.951 110.5 47.0 -62.1 -50.8 10.7 20.8 24.5 20 171 A I H X S+ 0 0 0 -4,-3.3 4,-2.0 1,-0.2 -1,-0.2 0.869 110.4 53.5 -59.9 -38.6 13.8 22.0 26.4 21 172 A R H X S+ 0 0 96 -4,-1.5 4,-1.8 -5,-0.3 -1,-0.2 0.923 108.3 50.3 -64.4 -40.5 12.5 20.3 29.6 22 173 A H H < S+ 0 0 78 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.920 111.5 47.5 -63.1 -43.4 12.1 17.1 27.7 23 174 A V H < S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.834 115.0 44.7 -67.5 -35.7 15.7 17.2 26.3 24 175 A L H >< S+ 0 0 0 -4,-2.0 3,-1.5 -5,-0.2 33,-0.3 0.743 90.9 80.2 -84.5 -26.0 17.4 18.0 29.6 25 176 A Q T 3< S+ 0 0 67 -4,-1.8 32,-0.4 1,-0.3 -1,-0.2 0.847 90.1 51.7 -50.9 -47.9 15.7 15.6 32.0 26 177 A P T 3 S+ 0 0 73 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.591 84.4 109.7 -68.9 -10.4 17.8 12.5 31.2 27 178 A L < - 0 0 0 -3,-1.5 31,-0.6 -4,-0.1 30,-0.5 -0.525 54.2-155.1 -74.2 127.4 21.1 14.3 31.6 28 179 A P > - 0 0 49 0, 0.0 3,-1.7 0, 0.0 44,-0.2 -0.306 38.2 -89.8 -87.8 174.3 23.3 13.2 34.6 29 180 A L T 3 S+ 0 0 116 1,-0.3 30,-0.1 -2,-0.1 -2,-0.1 0.716 121.4 65.6 -58.7 -23.0 25.9 15.4 36.3 30 181 A S T 3 S+ 0 0 85 42,-0.1 -1,-0.3 41,-0.1 -3,-0.0 0.446 79.5 118.7 -81.0 -0.2 28.7 14.1 34.0 31 182 A S S < S- 0 0 6 -3,-1.7 41,-2.8 1,-0.1 42,-0.2 -0.327 72.0-101.4 -69.4 150.9 27.1 15.7 30.9 32 183 A P - 0 0 23 0, 0.0 -25,-0.2 0, 0.0 40,-0.1 -0.172 53.6 -80.9 -62.2 161.7 28.7 18.3 28.8 33 184 A A E -b 7 0B 6 -27,-0.7 -25,-2.4 36,-0.1 2,-0.5 -0.333 41.2-150.1 -68.5 146.3 27.6 21.9 29.3 34 185 A V E -bd 8 74B 0 39,-2.1 41,-2.6 36,-0.3 2,-0.5 -0.977 8.7-168.1-119.5 127.6 24.4 23.1 27.6 35 186 A I E -bd 9 75B 2 -27,-3.1 -25,-2.5 -2,-0.5 2,-0.4 -0.978 13.4-170.5-118.7 125.5 24.0 26.7 26.5 36 187 A I E -bd 10 76B 0 39,-3.1 41,-2.4 -2,-0.5 2,-0.6 -0.946 23.1-166.1-126.1 137.1 20.4 27.8 25.5 37 188 A T E +b 11 0B 0 -27,-2.6 -25,-1.7 -2,-0.4 2,-0.5 -0.955 19.8 179.0-117.5 109.1 18.8 30.8 23.9 38 189 A Q E -b 12 0B 6 -2,-0.6 2,-0.4 39,-0.3 -25,-0.2 -0.958 32.5-119.5-111.8 125.4 15.0 30.6 24.4 39 190 A H + 0 0 22 -27,-2.3 -23,-0.1 -2,-0.5 40,-0.1 -0.519 64.3 114.3 -66.9 122.9 12.8 33.4 23.0 40 191 A M - 0 0 38 -2,-0.4 40,-0.4 66,-0.1 66,-0.1 -0.949 64.8 -75.8-179.0 161.7 11.0 35.0 26.1 41 192 A P >> - 0 0 59 0, 0.0 4,-1.2 0, 0.0 3,-0.5 -0.219 54.9 -90.4 -66.2 159.8 10.8 38.2 28.1 42 193 A P T 34 S+ 0 0 81 0, 0.0 2,-1.6 0, 0.0 38,-0.1 -0.249 117.5 29.3 -59.8 159.1 13.3 39.4 30.7 43 194 A G T 3> S+ 0 0 38 1,-0.2 4,-2.1 36,-0.1 3,-0.5 -0.253 108.6 73.4 83.6 -55.3 12.4 38.0 34.1 44 195 A F H <> S+ 0 0 125 -2,-1.6 4,-2.9 -3,-0.5 5,-0.2 0.864 91.0 58.2 -58.1 -39.2 10.7 34.9 32.5 45 196 A T H X S+ 0 0 0 -4,-1.2 4,-1.6 2,-0.2 -1,-0.2 0.859 105.9 47.9 -64.9 -33.3 14.2 33.6 31.7 46 197 A R H > S+ 0 0 153 -3,-0.5 4,-2.1 2,-0.2 -2,-0.2 0.917 114.1 47.2 -68.9 -43.1 15.1 33.7 35.5 47 198 A S H X S+ 0 0 64 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.921 110.8 51.2 -64.5 -41.5 11.9 31.9 36.3 48 199 A F H X S+ 0 0 19 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.879 108.2 51.9 -63.1 -41.7 12.4 29.3 33.6 49 200 A A H X S+ 0 0 2 -4,-1.6 4,-2.8 -5,-0.2 -1,-0.2 0.939 112.7 45.8 -61.8 -47.7 15.9 28.5 34.8 50 201 A E H X S+ 0 0 93 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.889 111.2 51.6 -63.9 -40.7 14.6 28.0 38.4 51 202 A R H X S+ 0 0 171 -4,-2.4 4,-0.8 -5,-0.2 -2,-0.2 0.967 114.7 42.8 -60.1 -51.2 11.7 25.8 37.2 52 203 A L H >X S+ 0 0 2 -4,-2.5 4,-2.4 1,-0.2 3,-1.1 0.916 107.8 60.2 -62.6 -43.9 14.0 23.6 35.2 53 204 A N H 3< S+ 0 0 71 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.890 102.6 53.1 -53.4 -39.8 16.6 23.5 38.0 54 205 A K H 3< S+ 0 0 172 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.762 116.7 37.6 -67.7 -24.5 14.0 22.0 40.3 55 206 A L H << S+ 0 0 76 -3,-1.1 -2,-0.2 -4,-0.8 -1,-0.2 0.691 106.2 72.8-100.0 -23.5 13.3 19.2 37.9 56 207 A C < - 0 0 16 -4,-2.4 4,-0.1 2,-0.2 -31,-0.1 -0.524 68.3-137.8 -95.0 163.9 16.6 18.4 36.4 57 208 A Q S S+ 0 0 117 -30,-0.5 -1,-0.1 -32,-0.4 -32,-0.1 0.906 88.3 70.2 -81.1 -47.2 19.7 16.6 37.7 58 209 A I S S- 0 0 3 -31,-0.6 2,-0.5 -34,-0.3 15,-0.2 -0.188 99.4 -96.9 -66.9 162.5 22.1 19.2 36.2 59 210 A S E -e 73 0B 56 13,-2.4 15,-2.4 -30,-0.1 2,-0.5 -0.720 40.2-163.9 -81.8 126.9 22.3 22.7 37.6 60 211 A V E +e 74 0B 9 -2,-0.5 2,-0.3 13,-0.2 15,-0.2 -0.949 18.5 156.3-116.1 131.3 20.2 25.1 35.5 61 212 A K E -e 75 0B 50 13,-2.1 15,-2.5 -2,-0.5 2,-0.4 -0.985 49.1 -98.6-149.6 158.1 20.7 28.9 35.8 62 213 A E E -e 76 0B 56 -2,-0.3 15,-0.2 13,-0.2 -16,-0.1 -0.659 59.9-104.7 -74.0 130.3 20.2 32.2 34.0 63 214 A A - 0 0 4 13,-2.7 2,-0.4 -2,-0.4 -1,-0.1 -0.220 32.2-154.1 -63.0 146.2 23.6 33.0 32.5 64 215 A E > - 0 0 119 13,-0.1 3,-1.6 -3,-0.1 30,-0.3 -0.949 28.9 -97.1-121.7 140.5 25.9 35.6 33.9 65 216 A D T 3 S+ 0 0 109 -2,-0.4 30,-0.2 1,-0.3 18,-0.0 -0.288 103.7 5.5 -56.4 134.7 28.6 37.6 32.0 66 217 A G T 3 S+ 0 0 32 28,-3.1 -1,-0.3 1,-0.2 29,-0.1 0.240 88.5 135.1 76.8 -9.7 32.0 36.1 32.4 67 218 A E < - 0 0 42 -3,-1.6 27,-2.3 1,-0.1 -1,-0.2 -0.374 62.7-102.7 -69.2 156.9 31.2 32.9 34.4 68 219 A R B -H 93 0C 112 25,-0.2 2,-0.8 1,-0.1 25,-0.3 -0.541 28.7-118.5 -77.0 146.1 32.9 29.8 33.2 69 220 A V - 0 0 2 23,-2.2 23,-0.3 -2,-0.2 -36,-0.1 -0.772 42.8-164.8 -86.4 107.9 30.8 27.3 31.1 70 221 A L > - 0 0 61 -2,-0.8 3,-0.9 -36,-0.1 -36,-0.3 -0.724 21.9-110.0-103.7 151.4 30.8 24.2 33.3 71 222 A P T 3 S+ 0 0 75 0, 0.0 -38,-0.1 0, 0.0 3,-0.1 -0.315 104.0 32.6 -64.6 155.1 30.0 20.6 32.6 72 223 A G T 3 S+ 0 0 6 -41,-2.8 -13,-2.4 1,-0.2 2,-0.3 0.679 103.6 100.4 68.2 19.1 26.7 19.4 34.4 73 224 A H E < - e 0 59B 45 -3,-0.9 -39,-2.1 -15,-0.2 2,-0.4 -0.938 57.8-152.8-133.7 153.3 25.2 22.9 34.0 74 225 A A E -de 34 60B 0 -15,-2.4 -13,-2.1 -2,-0.3 2,-0.5 -0.993 14.6-153.2-128.6 129.0 22.7 24.4 31.6 75 226 A Y E -de 35 61B 1 -41,-2.6 -39,-3.1 -2,-0.4 2,-0.5 -0.956 2.4-157.4-111.1 122.6 22.8 28.2 30.9 76 227 A I E -de 36 62B 0 -15,-2.5 -13,-2.7 -2,-0.5 -39,-0.2 -0.874 23.9-118.4-103.0 126.8 19.8 30.2 29.9 77 228 A A - 0 0 0 -41,-2.4 -39,-0.3 -2,-0.5 2,-0.2 -0.350 34.3-111.1 -59.2 135.7 20.3 33.5 28.0 78 229 A P > - 0 0 14 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 -0.480 37.9-100.4 -70.1 139.5 18.8 36.5 30.0 79 230 A G T 3 S+ 0 0 7 -38,-0.3 -36,-0.1 1,-0.2 3,-0.1 -0.252 105.1 16.0 -61.3 144.9 15.8 38.1 28.4 80 231 A D T 3 S+ 0 0 79 26,-1.4 2,-0.3 -40,-0.4 -1,-0.2 0.715 113.4 85.5 64.0 24.4 16.5 41.4 26.4 81 232 A K S < S- 0 0 81 -3,-1.2 2,-0.3 17,-0.0 17,-0.2 -0.981 77.9-117.5-144.6 152.4 20.3 40.7 26.3 82 233 A H E -I 97 0C 2 15,-3.2 15,-2.0 -2,-0.3 2,-0.4 -0.736 22.1-152.2 -95.5 146.2 22.3 38.6 23.9 83 234 A M E +I 96 0C 1 -2,-0.3 2,-0.3 25,-0.3 13,-0.2 -0.963 17.9 173.6-119.7 133.3 24.3 35.6 25.0 84 235 A E E -I 95 0C 50 11,-2.4 11,-2.2 -2,-0.4 2,-0.4 -0.936 32.6-118.7-132.9 157.4 27.4 34.4 23.3 85 236 A L E +I 94 0C 1 27,-0.4 2,-0.3 -2,-0.3 9,-0.2 -0.748 41.2 173.6 -91.9 144.4 30.0 31.7 24.0 86 237 A A E -I 93 0C 22 7,-2.5 7,-2.6 -2,-0.4 2,-0.4 -0.869 23.8-130.6-141.5 175.7 33.5 33.2 24.4 87 238 A R E -I 92 0C 111 -2,-0.3 2,-0.8 5,-0.2 5,-0.2 -0.946 12.4-174.0-141.7 118.4 37.0 32.0 25.4 88 239 A S E > -I 91 0C 71 3,-2.3 3,-2.7 -2,-0.4 2,-0.2 -0.939 67.6 -67.6-109.5 106.1 39.4 33.4 28.0 89 240 A G T 3 S- 0 0 65 -2,-0.8 -1,-0.0 1,-0.3 0, 0.0 -0.227 120.6 -2.4 56.3-117.6 42.5 31.3 27.6 90 241 A A T 3 S+ 0 0 66 -2,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.544 121.4 78.9 -84.2 -7.8 41.8 27.8 28.7 91 242 A N E < - I 0 88C 54 -3,-2.7 -3,-2.3 -23,-0.0 2,-0.3 -0.872 70.0-135.4-115.3 140.4 38.2 28.4 29.8 92 243 A Y E - I 0 87C 9 -2,-0.4 -23,-2.2 -23,-0.3 2,-0.3 -0.651 37.0-174.8 -80.6 142.1 35.0 28.6 27.9 93 244 A Q E -HI 68 86C 47 -7,-2.6 -7,-2.5 -2,-0.3 2,-0.3 -0.966 27.9-109.8-141.2 161.6 32.9 31.6 29.2 94 245 A I E - I 0 85C 3 -27,-2.3 -28,-3.1 -2,-0.3 2,-0.4 -0.661 26.7-164.7 -87.2 140.6 29.6 33.3 28.9 95 246 A K E - I 0 84C 77 -11,-2.2 -11,-2.4 -2,-0.3 2,-0.4 -0.998 2.0-166.9-129.1 122.1 29.5 36.8 27.3 96 247 A I E + I 0 83C 29 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.2 -0.938 15.4 170.9-109.4 133.6 26.4 38.9 27.8 97 248 A H E - I 0 82C 40 -15,-2.0 -15,-3.2 -2,-0.4 -2,-0.0 -0.974 38.4-137.9-145.4 158.9 26.0 42.0 25.6 98 249 A D + 0 0 105 -2,-0.3 -17,-0.0 -17,-0.2 -2,-0.0 -0.044 50.7 144.3-104.1 30.2 23.4 44.6 24.8 99 250 A G - 0 0 19 1,-0.1 3,-0.1 -17,-0.1 -2,-0.1 -0.097 60.6 -70.9 -63.5 169.1 23.9 44.8 21.0 100 251 A P - 0 0 101 0, 0.0 -1,-0.1 0, 0.0 5,-0.1 -0.217 59.1 -88.6 -61.5 153.7 21.0 45.3 18.7 101 252 A P - 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