==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-APR-10 3MGA . COMPND 2 MOLECULE: ENTEROCHELIN ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA . AUTHOR G.MINASOV,Z.WAWRZAK,T.SKARINA,O.ONOPRIYENKO,L.PAPAZISI, . 792 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34446.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 535 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 57 7.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 13.1 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 . 0 0.0 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 . 76 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 178 22.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 1 4 0 2 4 4 0 2 2 1 1 2 0 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 . 5 2 2 4 2 2 2 2 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 0 2 0 2 0 0 0 0 0 0 0 0 0 1 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 7 A T 0 0 113 0, 0.0 3,-0.1 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 141.0 -5.2 31.8 -2.8 2 8 A G + 0 0 17 1,-0.3 68,-0.3 67,-0.1 2,-0.1 0.442 360.0 126.4 78.9 1.3 -2.1 33.5 -4.1 3 9 A S S > S- 0 0 59 1,-0.1 4,-1.9 66,-0.1 -1,-0.3 -0.373 76.3-108.0 -86.1 168.1 -3.5 36.9 -3.4 4 10 A E H > S+ 0 0 119 1,-0.2 4,-1.2 2,-0.2 -1,-0.1 0.918 122.0 48.9 -60.6 -45.7 -2.0 39.7 -1.4 5 11 A A H > S+ 0 0 73 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.773 108.5 55.3 -65.3 -28.3 -4.5 39.2 1.5 6 12 A W H >4 S+ 0 0 41 1,-0.2 3,-0.8 2,-0.2 4,-0.4 0.878 104.5 51.8 -73.1 -39.6 -3.8 35.4 1.4 7 13 A W H >< S+ 0 0 19 -4,-1.9 3,-1.0 1,-0.2 -2,-0.2 0.780 98.1 68.3 -66.6 -27.0 -0.0 35.9 1.9 8 14 A R H 3< S+ 0 0 206 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.784 95.3 55.2 -61.3 -30.5 -0.8 38.1 4.9 9 15 A T T << S+ 0 0 87 -3,-0.8 2,-0.6 -4,-0.5 -1,-0.2 0.632 90.0 92.2 -78.7 -16.0 -2.1 35.0 6.8 10 16 A K < + 0 0 37 -3,-1.0 4,-0.0 -4,-0.4 -3,-0.0 -0.746 37.3 162.2 -89.1 120.7 1.2 33.1 6.2 11 17 A T - 0 0 114 -2,-0.6 118,-0.2 1,-0.4 -1,-0.1 0.219 67.7 -68.6-114.5 5.1 3.8 33.5 8.9 12 18 A G S S+ 0 0 4 116,-0.1 -1,-0.4 117,-0.1 14,-0.1 -0.950 94.4 3.7 138.2-158.5 5.9 30.5 7.9 13 19 A P - 0 0 14 0, 0.0 2,-0.3 0, 0.0 14,-0.2 -0.293 63.2-148.5 -60.8 144.6 5.4 26.7 7.9 14 20 A E E -A 26 0A 73 12,-2.3 12,-2.9 -4,-0.0 2,-0.3 -0.878 10.7-160.4-115.5 148.6 2.0 25.4 9.0 15 21 A W E -A 25 0A 116 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.945 11.1-161.4-133.3 151.8 1.3 22.1 10.7 16 22 A I E -A 24 0A 113 8,-1.0 8,-2.2 -2,-0.3 2,-0.4 -0.994 23.2-130.4-133.0 125.0 -1.6 19.7 11.4 17 23 A R E -A 23 0A 145 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.601 32.1-155.9 -74.9 124.9 -1.7 17.1 14.1 18 24 A E > - 0 0 80 4,-3.0 3,-0.8 -2,-0.4 -1,-0.0 -0.467 29.3 -96.6-100.4 173.9 -2.7 13.8 12.6 19 25 A K T 3 S+ 0 0 214 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 0.894 120.9 53.2 -53.4 -48.2 -4.3 10.6 14.0 20 26 A D T 3 S- 0 0 105 1,-0.1 -1,-0.2 2,-0.0 3,-0.1 0.742 120.3-105.1 -62.8 -25.2 -1.0 8.7 14.4 21 27 A G S < S+ 0 0 14 -3,-0.8 59,-0.2 1,-0.5 -2,-0.1 0.272 86.6 109.6 114.7 -8.4 0.5 11.6 16.5 22 28 A N - 0 0 63 57,-0.1 -4,-3.0 -5,-0.1 -1,-0.5 -0.330 64.2-114.1 -89.5 177.3 2.8 13.0 13.7 23 29 A Y E -AB 17 78A 15 55,-2.7 55,-1.9 -6,-0.2 2,-0.9 -0.936 1.4-143.6-124.2 139.0 2.3 16.2 11.8 24 30 A R E -AB 16 77A 104 -8,-2.2 -8,-1.0 -2,-0.4 2,-0.5 -0.873 32.9-166.6 -93.8 105.8 1.6 17.1 8.2 25 31 A V E -AB 15 76A 0 51,-2.7 51,-1.8 -2,-0.9 2,-0.4 -0.860 6.5-159.4-103.9 129.7 3.8 20.3 7.8 26 32 A T E -AB 14 75A 24 -12,-2.9 -12,-2.3 -2,-0.5 2,-0.3 -0.914 1.6-157.5-112.3 131.7 3.4 22.6 4.8 27 33 A F E - B 0 74A 0 47,-3.0 47,-1.2 -2,-0.4 2,-0.4 -0.807 6.9-160.3-105.2 144.7 6.1 25.0 3.6 28 34 A W E + B 0 73A 25 -2,-0.3 2,-0.4 45,-0.2 99,-0.2 -0.983 11.5 178.6-129.2 139.0 5.3 28.1 1.5 29 35 A W E - B 0 72A 12 43,-1.5 43,-2.3 -2,-0.4 2,-0.6 -0.992 20.1-143.8-138.0 128.0 7.6 30.2 -0.7 30 36 A R E - B 0 71A 92 -2,-0.4 41,-0.2 41,-0.2 -2,-0.0 -0.846 17.2-134.5 -95.5 118.9 6.4 33.3 -2.6 31 37 A D > - 0 0 1 39,-2.8 3,-1.0 -2,-0.6 8,-0.1 -0.598 9.6-157.9 -73.0 121.4 8.0 33.6 -6.0 32 38 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.671 87.7 61.8 -75.5 -14.0 9.0 37.3 -6.4 33 39 A Q T 3 S- 0 0 99 1,-0.3 2,-0.2 37,-0.1 -2,-0.1 0.152 106.7-122.4 -96.9 17.2 9.1 37.0 -10.2 34 40 A G < - 0 0 24 -3,-1.0 -1,-0.3 4,-0.2 -3,-0.1 -0.491 48.3 -19.7 88.9-150.8 5.4 36.1 -10.6 35 41 A N S >> S- 0 0 44 -2,-0.2 4,-3.0 33,-0.1 3,-0.7 -0.087 81.8 -70.9 -88.3-172.0 3.7 33.1 -12.2 36 42 A E T 34 S+ 0 0 80 1,-0.2 5,-0.0 2,-0.2 31,-0.0 0.914 129.3 47.4 -45.6 -60.3 4.8 30.4 -14.7 37 43 A T T 34 S+ 0 0 120 1,-0.2 -1,-0.2 3,-0.0 -3,-0.1 0.725 123.8 32.9 -59.2 -27.2 4.9 32.7 -17.8 38 44 A H T <4 S+ 0 0 140 -3,-0.7 -2,-0.2 1,-0.1 -4,-0.2 0.894 106.1 69.3 -95.9 -55.6 6.8 35.4 -15.9 39 45 A S < - 0 0 6 -4,-3.0 -5,-0.1 1,-0.1 -1,-0.1 -0.486 59.2-158.7 -71.9 132.0 9.1 33.6 -13.5 40 46 A P + 0 0 51 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.287 47.4 134.6 -90.3 9.3 12.0 31.6 -14.9 41 47 A I + 0 0 17 1,-0.2 51,-0.3 -5,-0.0 3,-0.1 -0.447 25.9 172.5 -67.6 125.8 12.3 29.5 -11.7 42 48 A R + 0 0 150 49,-1.6 2,-0.3 -2,-0.3 50,-0.2 0.808 64.1 23.3 -97.5 -44.8 12.7 25.8 -12.3 43 49 A R E -D 91 0B 85 48,-2.5 48,-2.4 50,-0.1 -1,-0.2 -0.894 43.4-174.4-128.5 158.3 13.3 24.5 -8.8 44 50 A V E -D 90 0B 0 -2,-0.3 19,-2.7 19,-0.3 2,-0.1 -0.698 26.4-159.1-147.1 82.9 12.8 25.5 -5.1 45 51 A W E -DE 89 62B 19 44,-1.7 44,-1.9 17,-0.3 2,-0.7 -0.425 8.7-145.5 -72.3 140.2 14.6 22.9 -3.0 46 52 A V E -D 88 0B 0 15,-2.6 2,-0.8 42,-0.2 15,-0.4 -0.938 15.6-169.7-107.6 109.4 13.6 22.4 0.6 47 53 A Y E +D 87 0B 25 40,-2.7 40,-1.3 -2,-0.7 2,-0.5 -0.865 10.1 173.7-107.0 97.7 16.7 21.6 2.5 48 54 A I E >>> -D 86 0B 0 -2,-0.8 3,-2.2 38,-0.2 4,-2.0 -0.925 38.6-110.3-107.3 122.5 15.7 20.5 6.0 49 55 A T T 345S- 0 0 21 36,-2.0 324,-0.1 -2,-0.5 326,-0.1 -0.258 98.4 -1.6 -54.2 127.1 18.5 19.2 8.2 50 56 A G T 345S+ 0 0 0 1,-0.1 -1,-0.3 324,-0.1 325,-0.0 0.599 130.0 64.4 67.6 12.5 18.1 15.4 8.8 51 57 A V T <45S+ 0 0 19 -3,-2.2 -2,-0.2 7,-0.0 -1,-0.1 0.640 115.0 11.6-127.9 -50.1 14.9 15.2 6.8 52 58 A T T <5S+ 0 0 3 -4,-2.0 9,-0.4 6,-0.1 -3,-0.1 0.142 111.0 83.0-119.1 18.9 15.5 16.1 3.1 53 59 A D S > XS- 0 0 2 -5,-0.5 5,-1.9 7,-0.1 3,-0.8 -0.234 98.2 -77.0-107.5-163.6 19.4 16.0 3.0 54 60 A H G > 5S+ 0 0 5 1,-0.2 3,-1.0 3,-0.2 57,-0.1 0.672 116.0 75.0 -71.9 -19.6 22.1 13.4 2.7 55 61 A H G 3 5S+ 0 0 33 1,-0.3 291,-0.3 2,-0.1 -1,-0.2 0.816 108.1 32.7 -64.1 -29.4 21.8 12.3 6.3 56 62 A Q G < 5S- 0 0 64 -3,-0.8 -1,-0.3 288,-0.1 -2,-0.2 0.231 108.5-122.8-106.7 11.8 18.6 10.4 5.3 57 63 A N T < 5 + 0 0 59 -3,-1.0 -3,-0.2 1,-0.2 2,-0.2 0.889 52.8 175.8 45.4 42.4 19.8 9.6 1.8 58 64 A A < - 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0 0 67 -2,-2.3 4,-3.1 -3,-0.1 5,-0.2 -0.966 69.5 -87.9-161.9 174.2 38.5 56.3 12.2 632 242 B T H > S+ 0 0 86 -2,-0.3 4,-2.6 2,-0.2 5,-0.2 0.883 121.9 53.4 -58.8 -43.5 39.4 59.9 11.3 633 243 B Q H > S+ 0 0 129 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.965 116.4 37.9 -57.2 -53.4 35.8 60.8 10.6 634 244 B H H >> S+ 0 0 45 1,-0.2 4,-2.9 2,-0.2 3,-0.6 0.916 116.2 52.8 -63.6 -45.8 34.6 59.6 14.0 635 245 B R H 3X S+ 0 0 44 -4,-3.1 4,-1.9 -6,-0.3 -1,-0.2 0.879 106.5 51.5 -57.7 -46.4 37.6 60.8 15.8 636 246 B S H 3< S+ 0 0 53 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.728 118.3 39.3 -65.7 -23.8 37.4 64.4 14.5 637 247 B Q H << S+ 0 0 116 -4,-0.9 -2,-0.2 -3,-0.6 -1,-0.2 0.798 119.8 41.2 -95.0 -35.3 33.7 64.6 15.6 638 248 B E H X S+ 0 0 13 -4,-2.9 4,-0.5 -5,-0.1 7,-0.3 0.803 114.1 44.6 -87.9 -32.8 33.8 62.7 19.0 639 249 B L T < S+ 0 0 7 -4,-1.9 2,-2.2 -5,-0.2 3,-0.3 0.829 85.6 89.6 -83.9 -34.2 37.0 64.0 20.7 640 250 B P T 4 S- 0 0 7 0, 0.0 -1,-0.1 0, 0.0 38,-0.1 -0.388 123.4 -56.4 -68.5 80.3 36.9 67.8 20.0 641 251 B C T 4 S+ 0 0 20 -2,-2.2 2,-0.7 36,-0.3 -2,-0.1 0.918 84.8 161.3 51.1 53.8 34.9 68.8 23.1 642 252 B N >X - 0 0 49 -4,-0.5 4,-1.1 -3,-0.3 3,-0.9 -0.909 29.1-160.7-107.9 107.8 31.9 66.5 22.5 643 253 B A H 3> S+ 0 0 34 -2,-0.7 4,-2.6 1,-0.2 5,-0.2 0.826 86.1 63.3 -56.4 -35.8 29.9 66.0 25.7 644 254 B D H 3> S+ 0 0 59 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.816 96.7 56.6 -61.7 -34.5 28.2 62.9 24.3 645 255 B F H <> S+ 0 0 3 -3,-0.9 4,-2.1 -7,-0.3 -1,-0.2 0.956 115.0 37.6 -62.3 -47.7 31.5 61.0 24.0 646 256 B W H X S+ 0 0 0 -4,-1.1 4,-2.3 2,-0.2 -2,-0.2 0.831 114.7 52.8 -74.8 -32.3 32.2 61.5 27.7 647 257 B L H X S+ 0 0 43 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.892 112.4 47.7 -67.9 -38.3 28.6 61.2 28.9 648 258 B A H X>S+ 0 0 0 -4,-2.1 4,-2.7 -5,-0.2 5,-1.6 0.912 109.8 52.4 -65.7 -44.5 28.5 57.9 27.1 649 259 B V H <>S+ 0 0 0 -4,-2.1 5,-2.8 3,-0.2 -2,-0.2 0.915 115.8 40.2 -59.1 -42.3 31.8 56.8 28.6 650 260 B Q H <5S+ 0 0 43 -4,-2.3 -2,-0.2 3,-0.2 -1,-0.2 0.920 124.5 35.2 -74.8 -43.5 30.6 57.5 32.2 651 261 B Q H <5S+ 0 0 117 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.766 134.7 17.6 -82.9 -28.9 27.0 56.2 31.8 652 262 B E T X5S+ 0 0 34 -4,-2.7 4,-1.1 -5,-0.3 -3,-0.2 0.816 126.3 38.7-112.0 -49.3 27.6 53.2 29.5 653 263 B L H > S+ 0 0 63 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.922 111.7 47.6 -61.6 -42.4 29.6 50.4 34.4 656 266 B Q H X S+ 0 0 72 -4,-1.1 4,-1.2 1,-0.2 3,-0.2 0.905 112.6 49.4 -63.3 -39.7 30.5 47.7 31.9 657 267 B V H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 3,-0.5 0.922 108.7 52.6 -65.1 -43.8 34.2 48.0 32.8 658 268 B R H < S+ 0 0 99 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.749 104.0 57.2 -64.7 -23.3 33.3 47.8 36.6 659 269 B A H < S+ 0 0 33 -4,-1.3 -1,-0.2 -3,-0.2 -2,-0.2 0.836 112.4 41.5 -72.7 -33.4 31.4 44.6 36.0 660 270 B V H < S- 0 0 37 -4,-1.2 -2,-0.2 -3,-0.5 -3,-0.1 0.901 135.1 -3.2 -78.5 -45.0 34.5 43.0 34.5 661 271 B T S < S- 0 0 15 -4,-2.8 -1,-0.3 -5,-0.1 -2,-0.1 -0.967 74.3-113.3-154.1 134.6 37.0 44.4 37.0 662 272 B P + 0 0 45 0, 0.0 2,-0.3 0, 0.0 -73,-0.1 -0.243 34.1 171.2 -67.7 154.0 36.8 46.8 40.1 663 273 B F - 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