==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-MAY-10 3N07 . COMPND 2 MOLECULE: 3-DEOXY-D-MANNO-OCTULOSONATE 8-PHOSPHATE PHOSPHAT . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR W.LIU,U.A.RAMAGOPAL,R.TORO,S.K.BURLEY,S.C.ALMO,NEW YORK SGX . 708 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29373.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 519 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 88 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 5.1 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 45 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 204 28.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 3.0 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 4 0 4 0 3 2 4 0 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 4 12 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 . 0 8 0 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 5 0 0 0 5 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 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 2 A S 0 0 165 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 138.0 67.1 -4.2 57.3 2 3 A S + 0 0 72 2,-0.0 9,-0.1 0, 0.0 0, 0.0 0.299 360.0 129.2-122.7 6.7 67.1 -0.5 56.7 3 4 A T - 0 0 48 9,-0.1 2,-0.4 10,-0.1 9,-0.2 -0.245 45.8-144.5 -78.0 156.4 63.6 0.5 58.1 4 5 A V E -A 11 0A 53 7,-3.3 7,-2.4 0, 0.0 2,-0.2 -0.924 23.7-117.6-113.1 134.4 62.7 3.2 60.6 5 6 A S E -A 10 0A 50 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.480 31.2-178.4 -71.1 141.9 59.9 2.7 63.1 6 7 A T - 0 0 13 3,-3.6 162,-0.0 -2,-0.2 -1,-0.0 -0.614 48.3 -91.3-119.1-173.8 56.8 4.9 63.1 7 8 A L S S+ 0 0 99 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 0.615 127.5 35.7 -71.8 -12.0 53.8 4.9 65.4 8 9 A Y S S- 0 0 63 1,-0.2 2,-0.3 156,-0.1 -1,-0.2 0.568 126.8 -61.5-118.5 -14.0 52.1 2.5 63.0 9 10 A G S S- 0 0 23 -5,-0.1 -3,-3.6 2,-0.0 2,-0.4 -0.939 72.9 -37.3 162.6-149.6 54.8 0.2 61.7 10 11 A E E +A 5 0A 101 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.915 45.9 177.4-116.5 142.3 58.1 0.3 59.7 11 12 A V E -A 4 0A 11 -7,-2.4 -7,-3.3 -2,-0.4 140,-0.1 -0.956 34.8 -99.5-136.4 160.4 59.0 2.5 56.7 12 13 A E >> - 0 0 85 -2,-0.3 3,-1.3 -9,-0.2 4,-1.2 -0.515 31.8-122.2 -72.6 143.4 62.1 3.0 54.5 13 14 A P H 3> S+ 0 0 50 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.850 112.2 68.1 -55.1 -33.8 64.1 6.1 55.3 14 15 A S H 3> S+ 0 0 69 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.861 98.3 50.4 -50.3 -39.9 63.5 7.2 51.7 15 16 A L H <> S+ 0 0 10 -3,-1.3 4,-2.9 2,-0.2 -1,-0.2 0.900 108.2 51.0 -69.5 -40.2 59.8 7.7 52.6 16 17 A L H X S+ 0 0 27 -4,-1.2 4,-2.4 1,-0.2 -2,-0.2 0.880 107.2 55.3 -64.8 -36.3 60.6 9.8 55.7 17 18 A E H X S+ 0 0 142 -4,-2.3 4,-0.8 2,-0.2 -1,-0.2 0.903 110.9 44.2 -59.2 -44.1 62.8 11.9 53.4 18 19 A I H >< S+ 0 0 44 -4,-1.7 3,-1.1 1,-0.2 4,-0.3 0.965 114.3 49.6 -62.7 -50.9 59.9 12.5 51.1 19 20 A A H >< S+ 0 0 0 -4,-2.9 3,-1.3 1,-0.3 -2,-0.2 0.842 102.0 63.3 -59.9 -36.7 57.5 13.2 54.0 20 21 A K H 3< S+ 0 0 114 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.826 107.8 41.2 -55.8 -35.7 59.9 15.7 55.7 21 22 A Q T << S+ 0 0 55 -3,-1.1 -1,-0.2 -4,-0.8 -2,-0.2 0.265 79.4 132.2-108.2 16.6 59.7 18.1 52.8 22 23 A I < + 0 0 1 -3,-1.3 94,-0.2 -4,-0.3 3,-0.1 -0.437 20.6 169.1 -65.8 133.2 56.0 18.0 51.9 23 24 A K + 0 0 95 92,-3.2 44,-2.9 1,-0.3 2,-0.3 0.424 67.5 42.0-118.8 -10.2 54.5 21.5 51.5 24 25 A L E -bc 67 116B 0 91,-1.6 93,-2.7 42,-0.2 2,-0.5 -0.981 59.3-171.5-142.3 126.5 51.1 20.4 50.0 25 26 A L E -bc 68 117B 2 42,-2.8 44,-1.9 -2,-0.3 2,-0.4 -0.980 8.5-166.7-120.8 118.5 48.8 17.5 50.9 26 27 A I E -bc 69 118B 0 91,-2.9 93,-2.3 -2,-0.5 2,-0.4 -0.890 9.5-167.2-106.1 132.4 45.9 16.7 48.7 27 28 A C E -bc 70 119B 2 42,-2.7 44,-2.2 -2,-0.4 93,-0.2 -0.956 20.3-140.9-124.5 138.4 43.1 14.4 49.9 28 29 A D - 0 0 10 91,-2.4 5,-0.4 -2,-0.4 44,-0.2 -0.419 20.8-147.3 -67.0 162.5 40.2 12.6 48.4 29 30 A V S >>>S+ 0 0 0 42,-0.3 3,-2.1 3,-0.2 5,-1.9 0.846 71.0 65.9-100.5 -64.5 37.1 12.6 50.7 30 31 A D T 345S+ 0 0 24 1,-0.3 -1,-0.2 2,-0.2 91,-0.1 -0.442 118.8 8.8 -73.2 121.4 35.1 9.4 50.4 31 32 A G T 345S+ 0 0 5 -2,-0.3 -1,-0.3 6,-0.1 126,-0.2 0.320 132.7 54.7 93.8 -7.4 37.0 6.4 51.6 32 33 A V T <45S+ 0 0 0 -3,-2.1 126,-2.4 125,-0.2 130,-0.4 0.660 123.4 16.4-119.7 -68.1 39.8 8.7 53.0 33 34 A F T <5S+ 0 0 1 -4,-1.5 18,-0.6 -5,-0.4 2,-0.2 0.819 137.1 41.2 -73.4 -30.2 38.2 11.3 55.4 34 35 A S S - 0 0 28 4,-2.4 3,-1.7 -2,-0.4 -2,-0.0 -0.678 32.3-110.8-116.1 167.0 17.3 8.9 53.4 42 43 A N T 3 S+ 0 0 168 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.653 118.9 51.7 -73.1 -15.6 13.8 8.7 52.1 43 44 A Q T 3 S- 0 0 167 2,-0.0 -1,-0.3 0, 0.0 -3,-0.0 0.155 128.8 -96.7 -99.1 17.3 13.5 12.5 52.2 44 45 A G S < S+ 0 0 66 -3,-1.7 -2,-0.2 1,-0.2 2,-0.0 0.638 72.9 157.4 74.4 15.9 16.7 12.9 50.2 45 46 A E - 0 0 100 -5,-0.0 -4,-2.4 1,-0.0 2,-0.4 -0.336 22.5-163.3 -61.9 149.5 18.8 13.4 53.4 46 47 A E E -G 40 0C 60 -6,-0.2 2,-0.3 2,-0.0 -6,-0.2 -0.991 9.1-176.2-137.2 137.2 22.4 12.6 53.1 47 48 A L E -G 39 0C 111 -8,-2.1 -8,-2.0 -2,-0.4 2,-0.3 -0.913 3.3-173.1-123.2 156.9 25.1 12.0 55.8 48 49 A K - 0 0 20 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.1 -0.974 21.4-126.7-141.3 147.1 28.8 11.3 55.7 49 50 A T - 0 0 48 -12,-0.4 2,-0.3 -2,-0.3 -13,-0.2 -0.747 19.9-174.0 -99.4 147.8 31.1 10.4 58.6 50 51 A F - 0 0 54 -2,-0.3 2,-0.4 -16,-0.1 -16,-0.1 -0.965 27.9-115.2-128.9 151.2 34.4 12.1 59.6 51 52 A H >> - 0 0 36 -18,-0.6 3,-1.6 -2,-0.3 4,-0.6 -0.754 13.3-137.0 -96.8 135.7 36.8 10.9 62.3 52 53 A T T 34 S+ 0 0 124 -2,-0.4 4,-0.4 1,-0.3 3,-0.2 0.721 100.7 51.6 -60.8 -28.4 37.3 13.0 65.4 53 54 A R T 3> S+ 0 0 143 1,-0.2 4,-0.9 2,-0.1 -1,-0.3 0.577 91.9 75.4 -91.1 -4.0 41.1 12.6 65.5 54 55 A D H <> S+ 0 0 2 -3,-1.6 4,-2.4 1,-0.2 5,-0.2 0.881 87.0 61.5 -73.8 -36.0 41.8 13.6 61.9 55 56 A G H X S+ 0 0 13 -4,-0.6 4,-2.9 1,-0.2 5,-0.2 0.881 99.3 53.5 -56.8 -42.4 41.2 17.3 62.6 56 57 A Y H > S+ 0 0 120 -4,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.900 111.5 47.6 -59.3 -38.4 44.1 17.6 65.1 57 58 A G H X S+ 0 0 0 -4,-0.9 4,-1.9 -3,-0.2 -2,-0.2 0.919 112.4 46.7 -71.0 -44.8 46.4 16.1 62.4 58 59 A V H X S+ 0 0 3 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.932 114.1 48.8 -62.9 -45.7 45.3 18.4 59.6 59 60 A K H X S+ 0 0 21 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.880 107.6 54.8 -60.7 -38.7 45.5 21.4 61.9 60 61 A A H X S+ 0 0 2 -4,-2.1 4,-0.9 -5,-0.2 -1,-0.2 0.901 110.2 47.1 -61.9 -40.4 49.0 20.3 63.0 61 62 A L H ><>S+ 0 0 0 -4,-1.9 5,-2.3 2,-0.2 3,-0.6 0.928 111.6 49.4 -65.8 -44.4 50.1 20.2 59.3 62 63 A X H ><5S+ 0 0 33 -4,-2.5 3,-1.7 1,-0.3 -2,-0.2 0.891 107.8 54.5 -63.6 -36.8 48.6 23.6 58.5 63 64 A N H 3<5S+ 0 0 14 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.740 102.2 58.7 -68.0 -23.5 50.3 25.1 61.6 64 65 A A T <<5S- 0 0 16 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.314 127.2-103.1 -80.6 4.9 53.6 23.7 60.1 65 66 A G T < 5S+ 0 0 34 -3,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.474 74.8 145.0 87.1 3.0 52.8 25.9 57.0 66 67 A I < - 0 0 4 -5,-2.3 -1,-0.3 -6,-0.2 2,-0.2 -0.579 44.9-131.9 -81.0 132.3 51.6 22.9 54.9 67 68 A E E -b 24 0B 54 -44,-2.9 -42,-2.8 -2,-0.3 2,-0.4 -0.604 16.5-153.4 -82.8 145.2 48.8 23.6 52.4 68 69 A I E +b 25 0B 7 -2,-0.2 22,-0.6 -44,-0.2 21,-0.4 -0.970 13.9 177.9-121.1 134.8 45.8 21.3 52.2 69 70 A A E -bd 26 90B 0 -44,-1.9 -42,-2.7 -2,-0.4 2,-0.4 -0.950 14.2-149.8-135.2 153.7 43.6 20.7 49.2 70 71 A I E -bd 27 91B 0 20,-2.3 22,-2.8 -2,-0.3 2,-0.4 -0.985 10.4-176.6-128.1 128.3 40.6 18.4 48.7 71 72 A I E + d 0 92B 0 -44,-2.2 2,-0.3 -2,-0.4 -42,-0.3 -0.949 14.9 164.4-129.8 116.5 39.5 16.9 45.4 72 73 A T - 0 0 2 20,-2.7 23,-2.7 -2,-0.4 -2,-0.0 -0.906 36.7-146.5-132.0 151.0 36.3 14.8 45.4 73 74 A G S S+ 0 0 37 -2,-0.3 2,-0.1 21,-0.3 20,-0.1 0.681 84.8 68.1 -88.7 -22.4 34.1 13.5 42.6 74 75 A R S S- 0 0 104 20,-0.1 20,-2.4 21,-0.1 2,-0.4 -0.434 75.7-139.8 -90.2 166.9 30.9 13.8 44.6 75 76 A R + 0 0 164 18,-0.2 2,-0.3 19,-0.1 3,-0.1 -0.994 30.3 149.4-133.0 132.7 29.4 17.1 45.7 76 77 A S > - 0 0 15 -2,-0.4 4,-1.3 1,-0.1 3,-0.2 -0.992 52.5-130.7-155.8 151.5 27.8 18.0 49.1 77 78 A Q H > S+ 0 0 131 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.820 108.2 70.4 -65.2 -31.2 27.3 20.8 51.5 78 79 A I H > S+ 0 0 39 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.923 99.4 44.7 -48.9 -52.5 28.6 18.3 54.1 79 80 A V H > S+ 0 0 1 -3,-0.2 4,-2.5 2,-0.2 5,-0.3 0.863 111.5 52.0 -66.6 -38.5 32.1 18.6 52.6 80 81 A E H X S+ 0 0 42 -4,-1.3 4,-2.6 1,-0.2 5,-0.2 0.961 112.8 47.0 -58.6 -47.7 32.0 22.4 52.3 81 82 A N H X S+ 0 0 97 -4,-3.0 4,-1.4 1,-0.2 -2,-0.2 0.906 115.0 44.3 -60.8 -45.3 31.0 22.5 56.0 82 83 A R H X S+ 0 0 60 -4,-2.5 4,-0.6 -5,-0.2 -1,-0.2 0.919 116.1 45.3 -71.6 -41.9 33.6 20.1 57.2 83 84 A X H ><>S+ 0 0 0 -4,-2.5 5,-2.1 1,-0.2 3,-1.1 0.904 110.5 52.5 -74.1 -38.2 36.5 21.6 55.2 84 85 A K H ><5S+ 0 0 106 -4,-2.6 3,-1.4 -5,-0.3 -1,-0.2 0.842 101.2 62.8 -60.6 -33.2 35.7 25.2 56.0 85 86 A A H 3<5S+ 0 0 20 -4,-1.4 453,-0.5 1,-0.3 -1,-0.2 0.745 103.9 50.0 -64.6 -22.3 35.7 24.2 59.7 86 87 A L T <<5S- 0 0 9 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.421 118.5-111.7 -91.0 -2.2 39.4 23.3 59.2 87 88 A G T < 5 + 0 0 33 -3,-1.4 2,-0.3 1,-0.3 -3,-0.2 0.663 68.0 150.1 78.8 15.7 40.2 26.6 57.6 88 89 A I < + 0 0 3 -5,-2.1 -1,-0.3 1,-0.1 -2,-0.1 -0.653 20.9 173.5 -81.7 134.5 40.8 24.8 54.2 89 90 A S + 0 0 70 -21,-0.4 2,-1.6 -2,-0.3 -1,-0.1 0.663 57.3 81.4-112.6 -24.5 40.0 26.9 51.1 90 91 A L E +d 69 0B 17 -22,-0.6 -20,-2.3 -7,-0.1 2,-0.5 -0.660 57.3 155.2 -91.8 85.1 41.0 24.8 48.2 91 92 A I E -d 70 0B 25 -2,-1.6 2,-0.6 -22,-0.2 -20,-0.2 -0.954 19.7-175.9-118.3 111.8 38.0 22.5 47.9 92 93 A Y E +d 71 0B 33 -22,-2.8 -20,-2.7 -2,-0.5 3,-0.3 -0.929 12.4 173.8-112.2 110.5 37.2 21.0 44.5 93 94 A Q + 0 0 5 -2,-0.6 -18,-0.2 -22,-0.2 -20,-0.2 -0.740 55.9 31.9-114.5 166.8 34.0 19.0 44.4 94 95 A G S S+ 0 0 35 -20,-2.4 2,-0.8 -2,-0.3 -21,-0.3 0.816 75.7 160.7 58.9 32.9 32.1 17.2 41.6 95 96 A Q + 0 0 51 -23,-2.7 3,-0.2 -21,-0.3 -1,-0.2 -0.775 22.5 177.1 -91.9 105.6 35.4 16.5 39.8 96 97 A D S S+ 0 0 140 -2,-0.8 2,-0.6 1,-0.3 -1,-0.2 0.900 83.7 36.6 -69.6 -42.3 35.0 13.7 37.3 97 98 A D S >> S- 0 0 72 1,-0.1 3,-0.7 -24,-0.0 4,-0.7 -0.933 70.7-168.0-115.1 109.7 38.7 14.2 36.2 98 99 A K H 3> S+ 0 0 5 -2,-0.6 4,-2.0 26,-0.3 -1,-0.1 0.660 76.2 76.4 -75.0 -15.8 40.9 15.0 39.1 99 100 A V H 3> S+ 0 0 17 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.898 92.6 53.1 -61.5 -40.5 43.9 16.0 37.0 100 101 A Q H <> S+ 0 0 117 -3,-0.7 4,-1.9 1,-0.2 -1,-0.2 0.901 108.8 48.4 -61.5 -44.2 42.3 19.4 36.1 101 102 A A H X S+ 0 0 3 -4,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.911 110.6 53.3 -61.4 -40.5 41.7 20.3 39.7 102 103 A Y H X S+ 0 0 5 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.943 107.3 49.4 -62.6 -48.6 45.3 19.3 40.4 103 104 A Y H X S+ 0 0 109 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.854 110.6 52.0 -55.6 -37.2 46.7 21.6 37.7 104 105 A D H X S+ 0 0 58 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.881 107.8 50.5 -69.2 -40.7 44.6 24.4 39.1 105 106 A I H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 5,-0.4 0.910 110.1 51.1 -60.6 -45.2 46.0 23.9 42.6 106 107 A C H X S+ 0 0 29 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.900 109.8 50.2 -56.6 -44.5 49.5 23.9 41.1 107 108 A Q H < S+ 0 0 161 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.967 114.5 43.8 -57.7 -54.8 48.8 27.2 39.4 108 109 A K H < S+ 0 0 130 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.880 126.8 26.2 -59.1 -48.1 47.4 28.8 42.6 109 110 A L H < S- 0 0 45 -4,-2.6 -1,-0.2 -5,-0.2 -3,-0.2 0.685 86.3-141.7 -96.7 -21.4 50.0 27.7 45.1 110 111 A A < + 0 0 89 -4,-2.1 2,-0.4 -5,-0.4 -4,-0.1 0.820 47.0 151.0 58.2 34.1 53.1 27.2 42.9 111 112 A I - 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