==== 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 HYDROLASE 11-FEB-08 3C87 . COMPND 2 MOLECULE: ENTEROCHELIN ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI 2A STR. 2457T; . AUTHOR Y.KIM,N.MALTSEVA,R.ABERGEL,K.RAYMOND,D.HOLZLE,A.JOACHIMIAK,M . 773 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33980.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 528 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 57 7.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 70 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 171 22.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 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 1 2 3 3 4 0 2 3 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 2 4 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 PARALLEL BRIDGES PER LADDER . 4 2 2 4 2 2 2 0 2 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 2 0 2 0 2 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 4 A L 0 0 184 0, 0.0 2,-0.7 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -61.3 -13.7 77.9 0.2 2 5 A K > - 0 0 158 1,-0.1 3,-1.9 2,-0.0 6,-0.4 -0.672 360.0-111.8 -72.6 114.9 -16.0 78.9 3.1 3 6 A V T 3 S+ 0 0 68 -2,-0.7 3,-0.1 1,-0.2 69,-0.1 -0.122 95.7 14.5 -53.0 127.9 -14.1 77.7 6.3 4 7 A G T 3 S+ 0 0 14 1,-0.3 -1,-0.2 66,-0.1 67,-0.2 0.328 95.3 122.3 92.1 -7.5 -15.8 74.8 8.1 5 8 A S S <> S- 0 0 30 -3,-1.9 4,-2.7 1,-0.1 -1,-0.3 -0.379 79.1-102.4 -82.4 164.6 -18.2 73.9 5.3 6 9 A E H > S+ 0 0 104 1,-0.2 4,-1.6 2,-0.2 -1,-0.1 0.889 123.0 49.1 -54.7 -42.4 -18.3 70.4 3.8 7 10 A S H > S+ 0 0 79 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.893 110.5 50.5 -68.5 -39.9 -16.4 71.6 0.7 8 11 A W H >4 S+ 0 0 21 -6,-0.4 3,-1.1 1,-0.2 -2,-0.2 0.944 110.1 49.9 -58.0 -47.5 -13.7 73.3 2.8 9 12 A W H >< S+ 0 0 7 -4,-2.7 3,-1.8 1,-0.3 -2,-0.2 0.823 100.6 66.5 -61.4 -29.1 -13.3 70.1 4.9 10 13 A Q H 3< S+ 0 0 127 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.804 95.5 55.3 -59.7 -37.1 -12.9 68.2 1.6 11 14 A S T << S+ 0 0 69 -3,-1.1 2,-0.5 -4,-0.9 -1,-0.3 0.346 91.3 94.3 -80.6 4.9 -9.6 69.9 0.9 12 15 A K < + 0 0 25 -3,-1.8 4,-0.0 -4,-0.1 -1,-0.0 -0.895 34.1 159.9-112.0 118.7 -8.1 68.9 4.3 13 16 A H - 0 0 134 -2,-0.5 -1,-0.1 1,-0.4 -3,-0.1 -0.238 68.5 -60.9-127.4 40.4 -6.0 65.7 4.6 14 17 A G S S- 0 0 5 111,-0.1 -1,-0.4 112,-0.1 111,-0.1 -0.718 93.7 -9.4 113.2-166.5 -4.1 66.4 7.8 15 18 A P - 0 0 13 0, 0.0 2,-0.3 0, 0.0 14,-0.2 -0.243 56.1-150.0 -65.5 158.5 -1.6 69.1 8.8 16 19 A E E -A 28 0A 83 12,-1.7 12,-2.9 -4,-0.0 2,-0.3 -0.928 15.7-173.7-127.3 150.3 -0.2 71.7 6.4 17 20 A W E -A 27 0A 112 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.928 10.9-171.2-143.2 159.2 3.2 73.4 6.7 18 21 A Q E -A 26 0A 118 8,-2.2 8,-3.3 -2,-0.3 2,-0.1 -0.972 36.2 -91.6-156.1 148.6 5.4 76.0 5.1 19 22 A R E +A 25 0A 117 -2,-0.3 6,-0.3 6,-0.3 3,-0.1 -0.334 29.6 177.7 -64.3 130.8 8.9 77.2 5.4 20 23 A L - 0 0 91 4,-2.7 2,-0.3 1,-0.4 5,-0.2 0.783 69.5 -39.7 -90.9 -44.5 9.7 79.9 7.9 21 24 A N S S- 0 0 59 3,-1.8 -1,-0.4 0, 0.0 60,-0.1 -0.894 81.5 -58.4-160.8-169.4 13.5 79.9 7.3 22 25 A D S S+ 0 0 140 -2,-0.3 3,-0.0 1,-0.2 59,-0.0 0.792 132.8 30.8 -50.0 -36.3 16.4 77.6 6.6 23 26 A E S S+ 0 0 119 1,-0.1 58,-3.4 57,-0.1 59,-0.3 0.811 115.8 48.2 -96.4 -38.3 15.8 75.7 10.0 24 27 A X E - B 0 80A 49 56,-0.3 -4,-2.7 57,-0.1 -3,-1.8 -0.803 49.6-160.7-120.8 150.0 12.0 75.8 10.7 25 28 A F E -AB 19 79A 11 54,-3.1 54,-2.9 -2,-0.3 2,-0.4 -0.948 23.4-128.7-116.0 147.2 8.6 75.3 9.2 26 29 A E E -AB 18 78A 50 -8,-3.3 -8,-2.2 -2,-0.4 2,-0.4 -0.792 29.0-165.2 -87.3 137.7 5.3 76.6 10.4 27 30 A V E -AB 17 77A 0 50,-2.7 50,-2.7 -2,-0.4 2,-0.4 -0.988 8.2-163.6-131.5 131.0 2.7 73.8 10.8 28 31 A T E -AB 16 76A 14 -12,-2.9 -12,-1.7 -2,-0.4 2,-0.4 -0.942 5.5-162.0-115.5 138.1 -1.1 74.1 11.2 29 32 A F E - B 0 75A 0 46,-3.6 46,-1.9 -2,-0.4 2,-0.4 -0.932 2.0-163.2-116.7 146.3 -3.4 71.4 12.5 30 33 A W E - B 0 74A 24 -2,-0.4 2,-0.4 44,-0.2 94,-0.2 -0.977 6.3-174.4-126.4 141.3 -7.2 71.1 12.1 31 34 A W E - B 0 73A 12 42,-2.0 42,-2.4 -2,-0.4 2,-0.5 -0.997 18.2-141.8-129.0 136.2 -9.7 68.9 14.0 32 35 A R E - B 0 72A 86 -2,-0.4 40,-0.2 40,-0.2 3,-0.0 -0.852 19.2-129.3 -98.1 119.7 -13.4 68.7 13.0 33 36 A D > - 0 0 2 38,-2.6 3,-2.3 -2,-0.5 39,-0.0 -0.584 7.4-150.8 -70.1 112.7 -15.8 68.5 16.0 34 37 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.2 0, 0.0 37,-0.0 0.848 96.7 57.7 -47.9 -33.6 -18.2 65.6 15.3 35 38 A Q T 3 S- 0 0 78 1,-0.2 2,-0.2 36,-0.1 -2,-0.1 0.336 105.8-130.1 -83.8 0.9 -20.7 67.6 17.4 36 39 A G < - 0 0 21 -3,-2.3 -1,-0.2 35,-0.1 -3,-0.1 -0.535 52.1 -5.3 85.7-149.4 -20.7 70.8 15.3 37 40 A S S >> S- 0 0 20 -2,-0.2 4,-1.5 32,-0.2 3,-0.7 -0.120 83.8 -76.3 -86.2 178.8 -20.3 74.3 16.6 38 41 A E G >4 S+ 0 0 122 32,-0.4 3,-0.9 1,-0.2 5,-0.1 0.831 125.3 51.5 -38.8 -59.4 -20.0 76.0 20.0 39 42 A E G 34 S+ 0 0 158 1,-0.2 -1,-0.2 3,-0.0 -3,-0.1 0.881 117.0 37.6 -44.7 -51.7 -23.8 75.7 20.9 40 43 A Y G <4 S+ 0 0 169 -3,-0.7 2,-0.4 -5,-0.0 -1,-0.2 0.630 103.5 88.5 -83.6 -12.4 -24.1 72.0 20.1 41 44 A S << - 0 0 12 -4,-1.5 -5,-0.0 -3,-0.9 -8,-0.0 -0.759 48.9-169.0-105.8 132.6 -20.7 70.9 21.5 42 45 A T + 0 0 67 -2,-0.4 2,-0.2 2,-0.0 -1,-0.1 0.485 58.4 115.8 -79.3 -9.0 -19.6 69.8 24.9 43 46 A I + 0 0 19 1,-0.2 50,-0.2 -5,-0.1 3,-0.1 -0.491 33.9 170.7 -69.4 131.9 -15.9 70.0 23.9 44 47 A K + 0 0 120 48,-2.3 2,-0.3 1,-0.4 49,-0.2 0.652 63.5 15.2-110.4 -32.1 -14.0 72.7 25.9 45 48 A R E -D 92 0B 71 47,-1.7 47,-2.8 20,-0.1 -1,-0.4 -0.994 51.9-162.1-141.0 147.4 -10.4 72.0 24.9 46 49 A V E -DE 91 64B 0 18,-0.5 18,-3.3 -2,-0.3 2,-0.3 -0.923 17.6-160.3-126.6 114.9 -8.5 70.2 22.2 47 50 A W E -D 90 0B 4 43,-2.3 43,-2.4 -2,-0.4 2,-0.6 -0.643 8.9-147.8 -89.0 139.1 -4.8 69.5 23.0 48 51 A V E -D 89 0B 6 14,-0.4 2,-0.5 -2,-0.3 41,-0.2 -0.957 16.0-165.2-104.6 118.6 -2.2 68.6 20.3 49 52 A Y E -D 88 0B 17 39,-2.8 39,-2.1 -2,-0.6 2,-0.5 -0.946 3.3-169.4-109.0 122.2 0.4 66.3 21.7 50 53 A I E >>> -D 87 0B 1 -2,-0.5 4,-2.3 37,-0.2 3,-2.1 -0.945 28.2-116.1-116.1 120.4 3.6 65.9 19.7 51 54 A T T 345S+ 0 0 29 35,-2.4 318,-0.2 -2,-0.5 320,-0.1 -0.293 96.4 1.8 -58.4 133.4 6.0 63.1 20.7 52 55 A G T 345S+ 0 0 9 1,-0.1 -1,-0.3 318,-0.1 319,-0.0 0.532 131.9 60.2 67.0 6.8 9.3 64.5 21.9 53 56 A V T <45S+ 0 0 33 -3,-2.1 3,-0.2 2,-0.0 -2,-0.2 0.664 93.0 51.6-127.2 -56.3 8.2 68.1 21.4 54 57 A T T <5S+ 0 0 39 -4,-2.3 -3,-0.1 1,-0.2 -5,-0.0 0.876 112.6 51.1 -53.6 -43.5 5.2 68.9 23.5 55 58 A D < 0 0 52 -5,-0.5 -1,-0.2 1,-0.2 -4,-0.1 0.878 360.0 360.0 -56.8 -44.7 7.0 67.6 26.6 56 59 A H 0 0 116 -3,-0.2 -1,-0.2 283,-0.1 -2,-0.2 0.162 360.0 360.0 -82.8 360.0 10.2 69.7 26.0 57 ! 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 58 62 A N 0 0 82 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0 22.0 8.7 74.0 30.4 59 63 A S - 0 0 98 1,-0.1 0, 0.0 46,-0.0 0, 0.0 -0.666 360.0 -74.1-112.3 171.7 6.1 76.6 29.3 60 64 A Q - 0 0 83 -2,-0.2 -1,-0.1 1,-0.1 39,-0.0 -0.501 49.4-120.3 -73.2 123.7 2.3 76.6 29.4 61 65 A P - 0 0 23 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.219 22.5-141.4 -58.6 144.1 0.5 74.3 26.8 62 66 A Q - 0 0 139 -14,-0.1 -14,-0.4 3,-0.0 2,-0.1 -0.920 11.4-136.9-115.4 133.9 -1.8 76.0 24.4 63 67 A S - 0 0 9 -2,-0.4 -16,-0.2 -16,-0.1 2,-0.1 -0.424 29.4 -94.9 -78.8 159.9 -5.1 74.4 23.2 64 68 A X B -E 46 0B 0 -18,-3.3 -18,-0.5 11,-0.1 2,-0.4 -0.451 45.6-132.6 -55.6 152.4 -6.5 74.3 19.7 65 69 A Q E -C 74 0A 136 9,-2.5 9,-2.3 -20,-0.1 2,-0.4 -0.944 9.4-124.1-117.1 137.1 -8.9 77.2 19.3 66 70 A R E -C 73 0A 36 -2,-0.4 2,-0.7 7,-0.2 7,-0.3 -0.656 21.8-124.8 -76.4 127.6 -12.4 76.9 17.8 67 71 A I > - 0 0 54 5,-2.8 3,-2.2 -2,-0.4 5,-0.4 -0.664 45.9-101.7 -69.2 114.9 -13.1 79.2 14.8 68 72 A A T 3 S+ 0 0 94 -2,-0.7 3,-0.1 1,-0.3 -1,-0.1 -0.068 102.2 11.8 -44.4 128.0 -16.3 81.0 16.1 69 73 A G T 3 S+ 0 0 62 1,-0.3 -1,-0.3 -3,-0.0 2,-0.2 0.356 114.3 89.0 86.9 -3.1 -19.5 79.6 14.6 70 74 A T S < S- 0 0 21 -3,-2.2 -32,-0.4 2,-0.2 -1,-0.3 -0.653 81.0-122.1-121.3 174.0 -17.8 76.5 13.0 71 75 A D S S+ 0 0 23 -67,-0.2 -38,-2.6 -2,-0.2 2,-0.5 0.167 77.4 116.1 -94.1 12.8 -16.9 73.0 13.8 72 76 A V E -B 32 0A 0 -5,-0.4 -5,-2.8 -40,-0.2 2,-0.4 -0.751 43.0-173.1 -92.8 126.9 -13.2 73.8 13.1 73 77 A W E -BC 31 66A 11 -42,-2.4 -42,-2.0 -2,-0.5 2,-0.4 -0.932 16.1-174.2-109.7 138.6 -10.5 73.7 15.8 74 78 A Q E +BC 30 65A 72 -9,-2.3 -9,-2.5 -2,-0.4 2,-0.3 -0.986 15.2 174.1-142.4 144.8 -7.1 75.0 14.7 75 79 A W E -B 29 0A 38 -46,-1.9 -46,-3.6 -2,-0.4 2,-0.4 -0.980 9.7-162.8-152.3 139.4 -3.6 75.2 16.1 76 80 A T E +B 28 0A 54 -2,-0.3 -48,-0.2 -48,-0.3 2,-0.2 -0.969 18.4 155.5-126.1 139.3 -0.3 76.4 14.6 77 81 A T E -B 27 0A 30 -50,-2.7 -50,-2.7 -2,-0.4 2,-0.4 -0.826 36.7-102.9-144.2-171.2 3.2 75.7 15.8 78 82 A Q E -B 26 0A 93 -52,-0.2 2,-0.3 -2,-0.2 -52,-0.2 -0.954 29.9-175.9-123.7 142.7 6.8 75.5 14.5 79 83 A L E -B 25 0A 2 -54,-2.9 -54,-3.1 -2,-0.4 2,-0.1 -0.988 32.6 -99.4-136.5 147.5 8.9 72.4 13.7 80 84 A N E > -B 24 0A 39 -2,-0.3 3,-2.0 -56,-0.2 -56,-0.3 -0.347 31.3-123.5 -62.1 138.8 12.5 71.8 12.6 81 85 A A T 3 S+ 0 0 0 -58,-3.4 63,-2.1 1,-0.3 64,-0.6 0.777 111.0 49.5 -56.3 -28.9 12.9 71.1 8.9 82 86 A N T 3 S+ 0 0 72 -59,-0.3 -1,-0.3 62,-0.2 285,-0.2 0.393 90.7 116.8 -88.8 1.1 14.7 67.8 9.7 83 87 A W < + 0 0 0 -3,-2.0 59,-3.3 62,-0.1 2,-0.3 -0.449 33.1 171.2 -90.0 146.3 12.0 66.5 12.1 84 88 A R E + F 0 141B 21 283,-1.1 285,-0.4 57,-0.2 2,-0.3 -0.992 20.5 124.2-143.0 142.1 9.7 63.5 12.0 85 89 A G E - 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0 0 93 1,-0.1 4,-2.3 4,-0.0 5,-0.1 -0.217 360.0-114.2 -51.8 146.1 6.4 72.9 37.1 105 109 A R H > S+ 0 0 89 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.849 120.5 47.3 -52.1 -37.6 7.8 70.1 35.1 106 110 A L H > S+ 0 0 35 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.903 105.4 57.3 -77.3 -41.8 5.8 67.6 37.2 107 111 A E H > S+ 0 0 99 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.909 109.5 49.5 -42.0 -48.6 2.6 69.7 36.9 108 112 A L H X S+ 0 0 15 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.943 110.5 46.0 -61.3 -53.5 3.1 69.2 33.1 109 113 A R H X S+ 0 0 72 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.916 113.8 49.6 -56.6 -48.2 3.6 65.5 33.2 110 114 A E H X S+ 0 0 31 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.925 108.7 54.9 -54.8 -50.3 0.7 65.0 35.6 111 115 A G H X S+ 0 0 5 -4,-2.4 4,-1.4 -5,-0.2 -2,-0.2 0.921 112.2 40.9 -46.7 -58.2 -1.4 67.2 33.2 112 116 A W H X S+ 0 0 5 -4,-2.3 4,-3.1 1,-0.2 -1,-0.2 0.809 109.5 59.5 -65.4 -33.7 -0.7 65.0 30.2 113 117 A R H < S+ 0 0 45 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.938 108.2 46.4 -58.2 -44.1 -1.0 61.8 32.2 114 118 A K H < S+ 0 0 85 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.853 121.1 38.3 -62.9 -37.2 -4.6 62.9 33.0 115 119 A L H >< S+ 0 0 0 -4,-1.4 3,-2.2 -5,-0.2 -2,-0.2 0.805 94.8 77.3 -89.7 -33.4 -5.3 63.8 29.3 116 120 A L G >< S+ 0 0 14 -4,-3.1 3,-2.3 1,-0.3 -1,-0.2 0.781 80.7 70.4 -59.4 -31.6 -3.5 61.1 27.3 117 121 A P G 3 S+ 0 0 101 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.776 100.8 49.9 -49.8 -28.8 -6.3 58.4 27.9 118 122 A Q G < S+ 0 0 79 -3,-2.2 -2,-0.2 -4,-0.1 -3,-0.1 0.209 84.5 131.8 -94.7 11.3 -8.5 60.6 25.6 119 123 A A < - 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