==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-FEB-08 3C8D . COMPND 2 MOLECULE: ENTEROCHELIN ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI 2A STR. 2457T; . AUTHOR Y.KIM,N.MALTSEVA,R.ABERGEL,D.HOLZLE,K.RAYMOND,A.JOACHIMIAK, . 1514 16 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 63934.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1046 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 112 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 206 13.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 1 0.1 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 . 149 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 151 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 339 22.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 27 1.8 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 4 6 6 4 8 0 4 4 4 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 8 4 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 . 7 7 2 8 4 5 3 0 4 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 0 4 0 4 0 4 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 6 A V 0 0 110 0, 0.0 64,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 111.2 -20.8 -11.7 27.1 2 7 A G + 0 0 9 1,-0.4 5,-0.1 61,-0.1 62,-0.0 -0.148 360.0 120.7 105.5 -36.2 -18.2 -9.3 28.6 3 8 A S S >> S- 0 0 82 1,-0.1 3,-2.8 3,-0.1 4,-1.6 -0.326 81.8-107.6 -63.0 142.5 -17.0 -11.7 31.2 4 9 A E H 3> S+ 0 0 97 1,-0.3 4,-0.6 2,-0.2 -1,-0.1 0.737 122.1 56.0 -45.3 -28.6 -13.3 -12.4 30.9 5 10 A S H 3> S+ 0 0 81 2,-0.2 4,-0.5 1,-0.2 -1,-0.3 0.794 104.6 51.5 -76.6 -29.5 -14.2 -15.9 29.6 6 11 A W H X4 S+ 0 0 48 -3,-2.8 3,-0.8 1,-0.2 -2,-0.2 0.861 106.9 53.8 -71.4 -38.5 -16.3 -14.4 26.8 7 12 A W H >< S+ 0 0 9 -4,-1.6 3,-1.0 1,-0.2 -1,-0.2 0.696 96.4 68.8 -68.7 -20.8 -13.4 -12.1 25.7 8 13 A Q H 3< S+ 0 0 123 -4,-0.6 -1,-0.2 -5,-0.3 -2,-0.2 0.822 95.2 54.2 -68.2 -30.3 -11.2 -15.2 25.5 9 14 A S T << S+ 0 0 64 -3,-0.8 2,-0.5 -4,-0.5 -1,-0.2 0.449 88.5 100.9 -83.3 -2.3 -13.1 -16.5 22.4 10 15 A K < + 0 0 21 -3,-1.0 4,-0.0 -4,-0.1 -3,-0.0 -0.755 37.3 168.4 -96.0 126.8 -12.6 -13.2 20.5 11 16 A H - 0 0 139 -2,-0.5 -1,-0.1 1,-0.4 -3,-0.0 -0.224 60.5 -75.4-129.0 43.8 -10.0 -13.0 17.8 12 17 A G S S+ 0 0 3 105,-0.1 -1,-0.4 16,-0.1 2,-0.1 -0.692 96.1 6.8 98.2-155.9 -10.7 -9.7 16.0 13 18 A P - 0 0 11 0, 0.0 2,-0.4 0, 0.0 14,-0.2 -0.360 61.6-155.8 -64.7 137.7 -13.6 -9.1 13.5 14 19 A E E -A 26 0A 84 12,-1.8 12,-2.7 -2,-0.1 2,-0.3 -0.949 13.1-170.4-112.0 137.0 -16.2 -11.9 13.0 15 20 A W E -A 25 0A 110 -2,-0.4 2,-0.4 10,-0.2 10,-0.2 -0.883 11.7-159.8-127.1 160.1 -18.1 -12.0 9.7 16 21 A Q E -A 24 0A 141 8,-1.7 8,-2.3 -2,-0.3 2,-0.2 -0.992 28.8-114.4-140.9 127.6 -21.1 -14.0 8.4 17 22 A R E +A 23 0A 125 -2,-0.4 6,-0.2 6,-0.2 3,-0.1 -0.438 39.1 163.8 -62.7 123.8 -22.0 -14.5 4.8 18 23 A L + 0 0 64 4,-1.8 2,-0.3 -2,-0.2 5,-0.2 0.408 64.8 3.6-115.0 -3.6 -25.3 -12.8 4.1 19 24 A N - 0 0 63 3,-1.4 -1,-0.1 1,-0.1 5,-0.0 -0.924 68.2-105.5-160.8 177.3 -25.0 -12.9 0.3 20 25 A D S S+ 0 0 131 -2,-0.3 3,-0.1 -3,-0.1 -1,-0.1 0.464 129.8 31.5 -88.1 -11.0 -23.1 -13.9 -2.8 21 26 A E S S+ 0 0 130 1,-0.2 53,-0.8 53,-0.1 2,-0.3 0.548 121.9 40.6-120.5 -13.7 -22.2 -10.3 -2.8 22 27 A M E - B 0 73A 52 51,-0.3 -4,-1.8 52,-0.1 -3,-1.4 -0.969 47.8-162.9-146.6 149.9 -22.1 -9.3 0.9 23 28 A F E -AB 17 72A 8 49,-2.2 49,-1.7 -2,-0.3 2,-0.5 -0.909 23.9-129.5-123.5 158.4 -21.1 -10.1 4.4 24 29 A E E -AB 16 71A 78 -8,-2.3 -8,-1.7 -2,-0.3 2,-0.4 -0.955 29.4-159.5-106.0 127.2 -22.2 -8.6 7.6 25 30 A V E -AB 15 70A 0 45,-2.1 45,-2.8 -2,-0.5 2,-0.4 -0.902 7.7-163.7-116.8 132.5 -19.2 -7.7 9.8 26 31 A T E -AB 14 69A 16 -12,-2.7 -12,-1.8 -2,-0.4 2,-0.4 -0.938 2.7-161.7-117.6 136.4 -19.0 -7.2 13.5 27 32 A F E - B 0 68A 0 41,-3.2 41,-1.8 -2,-0.4 2,-0.4 -0.931 4.3-169.2-115.2 138.4 -16.2 -5.4 15.5 28 33 A W E - B 0 67A 26 -2,-0.4 2,-0.4 39,-0.2 88,-0.2 -0.974 5.5-178.6-123.4 138.6 -15.6 -5.7 19.3 29 34 A W E - B 0 66A 13 37,-1.8 37,-2.2 -2,-0.4 2,-0.6 -0.997 22.2-135.4-131.0 141.2 -13.2 -3.6 21.4 30 35 A R E - B 0 65A 95 -2,-0.4 35,-0.2 35,-0.2 -2,-0.0 -0.847 17.8-131.0 -98.5 121.5 -12.8 -4.2 25.2 31 36 A D > - 0 0 2 33,-2.4 3,-1.7 -2,-0.6 34,-0.0 -0.563 7.2-154.8 -75.3 109.6 -12.7 -1.1 27.4 32 37 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.2 0, 0.0 32,-0.0 0.507 93.7 58.4 -61.5 0.1 -9.7 -1.3 29.7 33 38 A Q T 3 S- 0 0 73 1,-0.3 2,-0.3 31,-0.1 -2,-0.0 0.633 103.7-131.5-104.0 -20.7 -11.7 1.0 32.1 34 39 A G < - 0 0 23 -3,-1.7 -1,-0.3 30,-0.1 -3,-0.1 -0.829 53.2 -0.2 110.3-145.2 -14.7 -1.3 32.6 35 40 A S S >> S- 0 0 31 -2,-0.3 3,-1.5 27,-0.1 4,-1.0 -0.172 82.8 -88.9 -78.1 173.9 -18.4 -0.4 32.4 36 41 A E T 34 S+ 0 0 100 27,-0.3 -1,-0.1 1,-0.3 28,-0.1 0.617 124.3 72.2 -57.6 -10.4 -20.0 2.9 31.6 37 42 A E T 34 S+ 0 0 127 1,-0.2 -1,-0.3 25,-0.1 -3,-0.1 0.878 113.3 17.0 -73.9 -41.6 -19.7 3.3 35.3 38 43 A Y T <4 S+ 0 0 176 -3,-1.5 2,-0.4 -5,-0.0 -2,-0.2 0.286 102.6 112.6-114.8 10.2 -15.9 3.8 35.5 39 44 A S < - 0 0 18 -4,-1.0 -4,-0.0 1,-0.1 -5,-0.0 -0.722 44.9-168.7-101.1 134.6 -15.2 4.6 31.8 40 45 A T + 0 0 67 -2,-0.4 -1,-0.1 2,-0.0 2,-0.1 0.740 61.3 107.8 -76.6 -28.7 -13.9 7.9 30.3 41 46 A I + 0 0 25 1,-0.2 45,-0.3 43,-0.0 3,-0.1 -0.304 34.3 167.7 -65.5 127.8 -14.7 6.6 26.8 42 47 A K + 0 0 87 43,-4.0 2,-0.3 1,-0.3 44,-0.2 0.683 69.1 16.1-109.4 -28.9 -17.6 8.2 25.0 43 48 A R E -D 85 0B 83 42,-2.2 42,-3.4 44,-0.1 -1,-0.3 -0.964 50.5-162.1-138.0 158.3 -17.0 6.9 21.5 44 49 A V E -D 84 0B 0 13,-0.4 13,-2.5 -2,-0.3 2,-0.2 -0.838 24.5-154.3-137.4 99.5 -14.9 4.3 19.8 45 50 A W E -DE 83 56B 8 38,-2.2 38,-2.1 -2,-0.3 2,-0.7 -0.532 7.1-143.8 -79.7 137.2 -14.7 5.1 16.1 46 51 A V E -D 82 0B 1 9,-1.8 2,-0.8 -2,-0.2 9,-0.3 -0.911 16.5-164.4 -98.9 113.2 -14.1 2.4 13.6 47 52 A Y E -D 81 0B 35 34,-2.8 34,-1.6 -2,-0.7 2,-0.6 -0.871 5.3-171.2-103.5 104.2 -11.9 3.9 10.9 48 53 A I E >> -D 80 0B 0 -2,-0.8 4,-1.2 32,-0.2 3,-1.0 -0.859 27.7-120.0-101.5 118.7 -11.9 1.7 7.8 49 54 A T T 34 S- 0 0 32 30,-2.7 309,-0.1 -2,-0.6 30,-0.1 -0.370 98.7 -2.3 -58.7 112.3 -9.4 2.5 5.0 50 55 A G T 34 S+ 0 0 48 -2,-0.4 -1,-0.3 1,-0.1 28,-0.0 0.000 141.6 48.7 95.9 -28.3 -11.5 3.4 2.0 51 56 A V T <4 0 0 55 -3,-1.0 -2,-0.2 1,-0.1 -1,-0.1 0.820 360.0 360.0-108.7 -58.8 -14.8 2.6 3.7 52 57 A T < 0 0 35 -4,-1.2 -1,-0.1 2,-0.0 -3,-0.1 -0.493 360.0 360.0 71.3 360.0 -14.8 4.4 7.0 53 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 54 65 A P 0 0 67 0, 0.0 2,-0.5 0, 0.0 -7,-0.1 0.000 360.0 360.0 360.0 60.6 -18.8 8.9 11.4 55 66 A Q - 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