==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-SEP-07 2R8E . COMPND 2 MOLECULE: 3-DEOXY-D-MANNO-OCTULOSONATE 8-PHOSPHATE . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI O6; . AUTHOR O.V.TSODIKOV,P.AGGARWAL,J.R.RUBIN,J.A.STUCKEY,R.WOODARD, . 1416 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46212.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1020 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 172 12.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 5.6 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 . 8 0.6 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 . 68 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 180 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 384 27.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 48 3.4 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 8 0 0 0 8 0 8 16 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 12 4 24 0 0 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 . 4 8 0 0 8 0 0 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 0 0 0 8 0 0 1 0 0 0 1 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 8 A L 0 0 66 0, 0.0 7,-2.1 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 148.5 0.5 27.2 -8.3 2 9 A A + 0 0 46 5,-0.2 2,-0.3 1242,-0.1 1242,-0.1 -0.575 360.0 172.7 -77.8 132.8 3.3 24.8 -7.8 3 10 A T > - 0 0 8 -2,-0.3 3,-1.7 1242,-0.2 1242,-0.2 -0.956 46.3-112.5-133.8 160.7 3.4 22.8 -4.5 4 11 A C T 3 S+ 0 0 15 -2,-0.3 -2,-0.0 1,-0.3 157,-0.0 0.557 120.1 49.0 -67.7 -6.1 5.6 19.9 -3.3 5 12 A Y T 3 S- 0 0 36 1,-0.5 -1,-0.3 1243,-0.1 1241,-0.0 0.340 127.5 -81.0-106.0 -2.3 2.5 17.7 -3.4 6 13 A G < - 0 0 9 -3,-1.7 -1,-0.5 1239,-0.1 1240,-0.1 -0.510 69.7 -32.2 120.9 167.7 1.5 18.7 -6.9 7 14 A P - 0 0 17 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.204 51.2-165.1 -57.8 145.8 -0.4 21.6 -8.6 8 15 A V - 0 0 6 -7,-2.1 2,-0.1 140,-0.0 140,-0.1 -0.889 27.6 -98.5-123.4 160.2 -3.2 23.4 -6.8 9 16 A S > - 0 0 30 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.396 25.8-119.1 -73.7 156.5 -5.8 25.8 -8.3 10 17 A A H > S+ 0 0 75 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.858 115.9 56.7 -58.1 -36.4 -5.4 29.5 -8.1 11 18 A D H > S+ 0 0 127 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.904 107.2 46.2 -64.3 -43.7 -8.7 29.6 -6.2 12 19 A V H > S+ 0 0 8 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.918 112.6 50.3 -66.4 -42.0 -7.3 27.2 -3.5 13 20 A M H X S+ 0 0 19 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.913 110.4 50.3 -61.3 -41.6 -4.1 29.2 -3.2 14 21 A A H X S+ 0 0 41 -4,-2.5 4,-0.6 2,-0.2 -1,-0.2 0.896 111.4 47.9 -64.8 -39.7 -6.1 32.4 -2.9 15 22 A K H >< S+ 0 0 73 -4,-2.1 3,-1.2 1,-0.2 -2,-0.2 0.934 111.5 51.1 -62.5 -45.6 -8.2 30.9 -0.1 16 23 A A H >< S+ 0 0 0 -4,-2.7 3,-1.6 1,-0.2 -2,-0.2 0.852 99.8 64.4 -59.6 -37.4 -5.1 29.6 1.6 17 24 A E H 3< S+ 0 0 95 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.750 104.1 47.4 -57.5 -27.4 -3.5 33.1 1.5 18 25 A N T << S+ 0 0 86 -3,-1.2 2,-0.5 -4,-0.6 -1,-0.3 0.270 79.5 125.3-102.5 7.6 -6.2 34.4 3.8 19 26 A I < + 0 0 0 -3,-1.6 94,-0.2 1,-0.2 93,-0.1 -0.579 18.9 161.2 -81.6 121.6 -6.3 31.8 6.6 20 27 A R S S+ 0 0 68 92,-3.0 44,-2.4 -2,-0.5 2,-0.4 0.529 70.1 40.5-106.1 -11.9 -5.8 33.0 10.1 21 28 A L E -ab 64 113A 0 91,-1.5 93,-2.6 42,-0.2 2,-0.5 -0.987 62.1-163.0-145.4 126.9 -7.3 29.9 11.9 22 29 A L E -ab 65 114A 0 42,-2.9 44,-2.5 -2,-0.4 2,-0.5 -0.965 8.8-163.3-113.1 117.4 -6.9 26.2 11.1 23 30 A I E -ab 66 115A 0 91,-3.0 93,-2.1 -2,-0.5 2,-0.5 -0.890 9.0-162.4-104.6 130.1 -9.4 23.9 12.6 24 31 A L E -ab 67 116A 0 42,-2.6 44,-0.6 -2,-0.5 2,-0.2 -0.952 13.7-142.0-120.9 125.4 -8.5 20.2 12.7 25 32 A D > - 0 0 12 91,-2.1 5,-0.9 -2,-0.5 44,-0.1 -0.513 16.1-148.1 -69.2 150.8 -10.7 17.2 13.2 26 33 A V I >>>S+ 0 0 2 42,-0.4 3,-1.8 3,-0.2 5,-1.8 0.952 71.6 64.5 -85.7 -69.8 -9.0 14.5 15.2 27 34 A D I 345S- 0 0 34 1,-0.3 91,-0.2 3,-0.2 -1,-0.1 -0.422 121.7 -0.3 -69.8 121.0 -10.1 11.0 14.1 28 35 A G I 345S+ 0 0 5 -2,-0.3 -1,-0.3 6,-0.1 126,-0.2 0.410 134.4 56.5 85.6 -0.9 -9.1 10.2 10.5 29 36 A V I <45S+ 0 0 0 -3,-1.8 126,-2.5 125,-0.2 130,-0.4 0.603 122.2 17.4-120.3 -67.4 -7.4 13.6 10.0 30 37 A L I < -G 218 0B 1 4,-2.0 3,-1.5 -2,-0.4 180,-0.2 -0.706 33.3-110.3-120.5 170.7 -7.6 -2.6 25.8 39 46 A N T 3 S+ 0 0 37 178,-1.5 209,-0.1 1,-0.3 179,-0.1 0.552 117.0 54.0 -78.5 -7.8 -9.0 -5.0 28.4 40 47 A N T 3 S- 0 0 122 177,-0.2 -1,-0.3 208,-0.0 176,-0.0 0.077 128.7 -94.6-104.4 18.9 -7.9 -2.7 31.3 41 48 A G S < S+ 0 0 38 -3,-1.5 -2,-0.2 1,-0.2 2,-0.0 0.577 72.1 159.7 80.9 9.2 -9.8 0.3 29.7 42 49 A E - 0 0 23 344,-0.1 -4,-2.0 345,-0.0 2,-0.4 -0.322 19.6-169.0 -59.2 144.8 -6.7 1.6 27.9 43 50 A E E +H 37 0B 20 -6,-0.2 344,-1.5 175,-0.0 2,-0.3 -0.956 8.3 174.4-138.8 123.8 -7.4 3.9 25.0 44 51 A L E -HI 36 386B 11 -8,-2.4 -8,-2.7 -2,-0.4 2,-0.3 -0.921 11.5-170.1-124.2 153.6 -4.7 5.0 22.6 45 52 A K E - I 0 385B 12 340,-2.0 340,-2.9 -2,-0.3 2,-0.6 -0.967 21.5-128.6-133.9 152.8 -4.7 7.1 19.4 46 53 A A E - I 0 384B 0 -2,-0.3 -14,-0.6 -12,-0.3 2,-0.2 -0.905 22.8-172.1-107.7 120.4 -1.8 7.5 16.9 47 54 A F E -FI 31 383B 3 336,-2.6 336,-2.4 -2,-0.6 2,-0.5 -0.687 25.9-113.1-103.2 165.5 -0.7 11.0 15.8 48 55 A N E > - I 0 382B 11 -18,-0.6 4,-1.5 -2,-0.2 334,-0.2 -0.841 11.8-150.8-107.8 127.4 1.8 11.8 13.1 49 56 A V H > S+ 0 0 40 332,-2.8 4,-1.6 -2,-0.5 5,-0.1 0.895 97.6 52.5 -66.6 -40.6 5.1 13.5 14.1 50 57 A R H > S+ 0 0 38 331,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.855 105.8 56.1 -67.8 -28.2 5.5 15.4 10.8 51 58 A D H > S+ 0 0 2 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.904 103.6 56.3 -61.0 -41.9 2.0 16.8 11.2 52 59 A G H X S+ 0 0 4 -4,-1.5 4,-2.4 1,-0.2 -2,-0.2 0.901 104.9 49.9 -58.4 -42.1 3.2 18.1 14.6 53 60 A Y H X S+ 0 0 82 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.904 109.8 51.6 -64.9 -40.5 6.0 20.0 13.0 54 61 A G H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.908 109.7 49.7 -58.2 -44.1 3.6 21.5 10.5 55 62 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.894 109.9 49.9 -64.6 -43.7 1.3 22.6 13.4 56 63 A R H X S+ 0 0 121 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.900 111.0 50.4 -61.5 -42.2 4.2 24.2 15.3 57 64 A C H < S+ 0 0 29 -4,-2.3 4,-0.3 2,-0.2 -2,-0.2 0.908 110.8 48.7 -60.8 -43.8 5.2 26.1 12.1 58 65 A A H ><>S+ 0 0 0 -4,-2.4 5,-1.9 1,-0.2 3,-1.6 0.949 110.7 51.1 -59.6 -47.8 1.7 27.3 11.6 59 66 A L H ><5S+ 0 0 44 -4,-2.6 3,-0.6 1,-0.3 -1,-0.2 0.794 111.4 46.6 -62.9 -31.2 1.4 28.5 15.2 60 67 A T T 3<5S+ 0 0 121 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.405 107.5 60.7 -90.6 2.7 4.7 30.4 14.9 61 68 A S T < 5S- 0 0 26 -3,-1.6 -1,-0.2 -4,-0.3 -2,-0.2 -0.110 124.3 -92.6-119.3 31.0 3.6 31.9 11.6 62 69 A D T < 5S+ 0 0 120 -3,-0.6 2,-0.5 1,-0.2 -3,-0.2 0.794 88.3 124.9 65.2 30.8 0.5 33.8 12.9 63 70 A I < - 0 0 1 -5,-1.9 -42,-0.2 -6,-0.1 -2,-0.2 -0.962 51.9-145.5-119.6 112.8 -1.9 30.9 12.1 64 71 A E E -a 21 0A 59 -44,-2.4 -42,-2.9 -2,-0.5 2,-0.4 -0.441 10.9-150.3 -72.2 151.1 -4.0 29.8 15.1 65 72 A V E +a 22 0A 0 -44,-0.2 22,-0.8 19,-0.2 21,-0.4 -0.977 15.9 179.3-126.3 136.1 -4.9 26.1 15.4 66 73 A A E -ac 23 87A 0 -44,-2.5 -42,-2.6 -2,-0.4 2,-0.4 -0.961 13.3-156.5-134.2 155.3 -8.0 24.7 17.0 67 74 A I E -ac 24 88A 4 20,-2.3 22,-2.7 -2,-0.3 2,-0.5 -0.993 2.5-162.1-131.3 137.2 -9.5 21.3 17.6 68 75 A I E - c 0 89A 1 -44,-0.6 -42,-0.4 -2,-0.4 2,-0.3 -0.991 17.8-178.8-123.5 124.8 -13.1 20.4 18.2 69 76 A T - 0 0 12 20,-3.5 23,-2.4 -2,-0.5 3,-0.1 -0.822 32.4-142.2-127.6 151.9 -13.8 17.0 19.7 70 77 A G S S+ 0 0 52 -2,-0.3 2,-0.3 21,-0.3 20,-0.1 0.475 88.9 33.7 -92.6 -4.6 -16.9 15.0 20.7 71 78 A R S S- 0 0 109 20,-0.1 -1,-0.2 2,-0.1 21,-0.0 -0.913 83.0-116.1-157.2 123.3 -15.5 13.5 23.9 72 79 A K + 0 0 136 -2,-0.3 2,-0.3 -3,-0.1 3,-0.1 -0.309 40.9 172.4 -57.9 133.7 -13.0 14.7 26.5 73 80 A A >> - 0 0 6 1,-0.1 4,-2.0 313,-0.0 3,-0.9 -0.940 36.4-141.8-150.5 128.0 -9.8 12.6 26.4 74 81 A K H 3> S+ 0 0 87 -2,-0.3 4,-3.1 1,-0.3 5,-0.2 0.857 102.2 61.3 -56.6 -35.2 -6.6 13.1 28.2 75 82 A L H 3> S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.868 106.5 45.5 -63.7 -33.7 -4.6 11.9 25.2 76 83 A V H <> S+ 0 0 5 -3,-0.9 4,-2.5 2,-0.2 -1,-0.2 0.901 112.1 51.2 -75.1 -42.0 -6.0 14.7 23.1 77 84 A E H X S+ 0 0 53 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.920 111.6 48.6 -56.0 -43.8 -5.3 17.2 25.8 78 85 A D H X S+ 0 0 47 -4,-3.1 4,-2.5 2,-0.2 -2,-0.2 0.911 109.8 50.8 -64.8 -43.3 -1.8 15.9 26.0 79 86 A R H X S+ 0 0 19 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.923 111.8 47.9 -60.6 -44.6 -1.3 16.1 22.3 80 87 A C H X>S+ 0 0 3 -4,-2.5 5,-2.3 2,-0.2 4,-1.3 0.909 110.6 51.2 -60.0 -43.2 -2.5 19.7 22.2 81 88 A A H <5S+ 0 0 76 -4,-2.4 3,-0.4 1,-0.2 -2,-0.2 0.916 108.9 51.5 -62.8 -42.6 -0.3 20.7 25.2 82 89 A T H <5S+ 0 0 64 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.883 116.9 39.5 -59.2 -40.1 2.8 19.2 23.4 83 90 A L H <5S- 0 0 9 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.582 112.9-112.3 -91.0 -9.7 2.0 21.2 20.2 84 91 A G T <5 + 0 0 42 -4,-1.3 2,-0.6 -3,-0.4 -3,-0.2 0.699 60.7 153.9 82.9 20.3 1.0 24.4 21.8 85 92 A I < + 0 0 8 -5,-2.3 -1,-0.3 -6,-0.2 -2,-0.1 -0.764 12.6 170.4 -81.5 121.3 -2.7 24.2 20.8 86 93 A T + 0 0 106 -2,-0.6 2,-1.0 -21,-0.4 -1,-0.2 0.574 56.6 79.8-108.3 -13.8 -4.7 26.2 23.3 87 94 A H E +c 66 0A 40 -22,-0.8 -20,-2.3 -7,-0.1 2,-0.5 -0.790 57.2 150.3 -99.9 95.6 -8.1 26.2 21.5 88 95 A L E -c 67 0A 44 -2,-1.0 2,-0.5 -22,-0.2 -20,-0.2 -0.983 25.1-169.4-133.0 115.2 -9.6 22.8 22.3 89 96 A Y E -c 68 0A 42 -22,-2.7 -20,-3.5 -2,-0.5 2,-0.3 -0.944 17.0-177.9-106.2 123.9 -13.3 22.2 22.5 90 97 A Q + 0 0 37 -2,-0.5 -20,-0.2 -22,-0.2 -18,-0.1 -0.837 54.4 26.5-122.1 158.3 -14.2 18.8 23.9 91 98 A G S S+ 0 0 48 -2,-0.3 2,-0.3 1,-0.2 -21,-0.3 0.804 82.5 174.1 67.5 30.8 -17.4 16.8 24.6 92 99 A Q - 0 0 53 -23,-2.4 -1,-0.2 -3,-0.2 -24,-0.0 -0.557 36.5-160.8 -87.0 135.5 -19.1 18.8 21.9 93 100 A S S S+ 0 0 122 -2,-0.3 2,-0.2 2,-0.0 -1,-0.1 0.835 82.2 11.3 -66.4 -40.5 -22.6 18.1 20.6 94 101 A N - 0 0 69 1,-0.1 4,-0.1 0, 0.0 -2,-0.0 -0.602 61.5-136.4-124.8 176.0 -22.1 20.0 17.3 95 102 A K S > S+ 0 0 30 -2,-0.2 4,-2.6 26,-0.1 5,-0.1 0.598 102.0 64.8-105.7 -19.7 -19.3 21.4 15.6 96 103 A L H > S+ 0 0 43 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.846 96.4 54.6 -64.6 -37.9 -21.1 24.5 14.8 97 104 A I H > S+ 0 0 104 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.955 114.1 40.7 -63.7 -47.5 -21.6 25.7 18.5 98 105 A A H > S+ 0 0 1 2,-0.2 4,-3.0 1,-0.2 -2,-0.2 0.907 114.5 53.8 -63.9 -43.7 -17.8 25.4 19.1 99 106 A F H X S+ 0 0 9 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.943 110.1 46.4 -55.5 -49.7 -17.1 27.0 15.7 100 107 A S H X S+ 0 0 68 -4,-2.9 4,-2.0 2,-0.2 -1,-0.2 0.923 114.3 48.2 -59.7 -44.5 -19.3 30.0 16.4 101 108 A D H X S+ 0 0 83 -4,-2.2 4,-2.9 -5,-0.2 5,-0.2 0.928 110.1 51.7 -63.3 -44.4 -17.8 30.4 19.8 102 109 A L H X S+ 0 0 0 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.916 110.1 48.5 -58.1 -46.0 -14.2 30.2 18.5 103 110 A L H X>S+ 0 0 17 -4,-2.4 5,-1.6 2,-0.2 4,-1.0 0.860 112.9 47.9 -67.9 -36.6 -14.8 32.8 15.8 104 111 A E H <5S+ 0 0 77 -4,-2.0 3,-0.4 -5,-0.2 -2,-0.2 0.951 112.9 48.0 -64.6 -49.9 -16.4 35.2 18.4 105 112 A K H <5S+ 0 0 74 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.830 121.0 36.5 -61.8 -34.3 -13.6 34.7 20.9 106 113 A L H <5S- 0 0 47 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.516 100.2-131.9 -97.7 -6.8 -10.9 35.3 18.2 107 114 A A T <5 + 0 0 93 -4,-1.0 2,-0.4 -3,-0.4 -3,-0.2 0.922 56.8 145.2 54.1 48.1 -12.8 38.0 16.2 108 115 A I < - 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