==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-OCT-12 4HGP . COMPND 2 MOLECULE: 3-DEOXY-D-MANNO-OCTULOSONATE 8-PHOSPHATE PHOSPHAT . SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE; . AUTHOR K.D.DAUGHTRY,K.N.ALLEN . 179 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8459.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 123 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 22 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 2.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 7 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 52 29.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 4 0 1 0 0 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 1 3 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 0 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 1 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 1 A M >> 0 0 76 0, 0.0 4,-3.1 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 -22.5 -3.5 -27.9 -11.1 2 2 A Q H 3> + 0 0 88 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.878 360.0 50.2 -54.3 -46.5 -0.7 -30.4 -11.1 3 3 A Q H 34 S+ 0 0 149 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.799 118.2 38.2 -71.2 -28.7 -2.8 -33.5 -11.8 4 4 A K H X4 S+ 0 0 67 -3,-0.5 3,-1.5 2,-0.1 -2,-0.2 0.904 114.0 54.4 -82.9 -43.7 -4.6 -32.0 -14.8 5 5 A L H >< S+ 0 0 8 -4,-3.1 3,-0.9 1,-0.3 -2,-0.2 0.787 101.5 62.6 -55.9 -31.0 -1.5 -30.1 -16.1 6 6 A E T 3< S+ 0 0 79 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.1 0.729 105.0 43.8 -68.3 -26.1 0.4 -33.5 -16.1 7 7 A N T < S+ 0 0 82 -3,-1.5 2,-0.4 -4,-0.3 -1,-0.2 0.186 79.3 126.7-111.5 16.9 -1.9 -35.1 -18.7 8 8 A I < + 0 0 0 -3,-0.9 94,-0.2 -4,-0.2 93,-0.1 -0.640 16.4 157.6 -78.9 126.1 -2.3 -32.3 -21.2 9 9 A K + 0 0 67 92,-2.7 44,-2.1 -2,-0.4 2,-0.3 0.343 65.0 43.8-122.2 -3.1 -1.4 -33.3 -24.8 10 10 A F E -ab 53 102A 0 91,-1.6 93,-2.7 42,-0.2 2,-0.5 -0.983 58.5-166.4-152.7 130.3 -3.4 -30.6 -26.6 11 11 A V E -ab 54 103A 0 42,-2.3 44,-3.3 -2,-0.3 2,-0.5 -0.982 3.5-167.1-122.6 125.0 -3.9 -26.9 -26.2 12 12 A I E -ab 55 104A 0 91,-3.0 93,-1.7 -2,-0.5 2,-0.4 -0.935 13.4-166.4-108.7 128.7 -6.5 -24.9 -27.9 13 13 A T E -ab 56 105A 0 42,-3.1 44,-2.8 -2,-0.5 93,-0.1 -0.934 17.9-139.2-121.8 138.6 -6.2 -21.1 -27.8 14 14 A D - 0 0 6 91,-2.1 5,-0.4 -2,-0.4 44,-0.2 -0.453 18.5-150.0 -74.5 161.0 -8.5 -18.2 -28.6 15 15 A V >>> + 0 0 0 42,-0.3 3,-1.9 3,-0.2 5,-1.8 0.881 68.6 67.4-102.0 -63.7 -6.9 -15.3 -30.5 16 16 A D T 345S+ 0 0 27 1,-0.3 91,-0.2 3,-0.2 -1,-0.1 -0.495 119.2 5.8 -71.5 121.4 -8.4 -11.9 -29.7 17 17 A G T 345S+ 0 0 2 -2,-0.4 -1,-0.3 6,-0.1 126,-0.2 0.440 133.9 53.5 86.7 1.9 -7.7 -10.9 -26.1 18 18 A V T <45S+ 0 0 0 -3,-1.9 126,-2.8 125,-0.2 130,-0.4 0.581 122.1 20.4-123.5 -63.0 -5.5 -13.9 -25.5 19 19 A L T <5S+ 0 0 10 -4,-1.6 18,-0.5 -5,-0.4 2,-0.2 0.644 140.3 35.0 -80.9 -19.3 -2.8 -14.0 -28.2 20 20 A T S -F 30 0B 91 3,-3.2 3,-1.2 -2,-0.2 6,-0.0 -0.551 59.5 -71.7-116.3-157.1 -8.1 0.2 -41.8 28 28 A A T 3 S+ 0 0 101 1,-0.2 3,-0.1 -2,-0.2 -2,-0.0 0.768 133.6 46.8 -65.7 -23.9 -10.7 1.0 -44.5 29 29 A N T 3 S- 0 0 159 1,-0.3 2,-0.3 2,-0.0 -1,-0.2 0.339 119.7 -98.3-103.9 7.5 -11.0 -2.6 -45.5 30 30 A G E < S+F 27 0B 17 -3,-1.2 -3,-3.2 -6,-0.0 -1,-0.3 -0.889 90.6 22.4 116.1-147.3 -11.3 -4.1 -42.0 31 31 A E E +F 26 0B 30 -2,-0.3 -5,-0.2 -5,-0.2 33,-0.1 -0.394 58.7 166.5 -57.5 126.4 -8.6 -5.7 -39.9 32 32 A A E + 0 0 37 -7,-3.0 2,-0.3 1,-0.4 -6,-0.2 0.660 62.1 21.5-118.7 -32.7 -5.2 -4.4 -41.1 33 33 A I E -F 25 0B 104 -8,-1.3 -8,-0.9 2,-0.0 2,-0.4 -0.996 57.0-164.6-138.9 138.3 -2.8 -5.4 -38.4 34 34 A K - 0 0 18 -2,-0.3 2,-0.7 -3,-0.1 -10,-0.1 -0.996 15.2-147.4-117.7 135.7 -2.9 -8.1 -35.7 35 35 A S + 0 0 59 -2,-0.4 -14,-0.3 -12,-0.3 2,-0.2 -0.883 20.1 177.2-107.2 109.8 -0.4 -7.8 -32.9 36 36 A F - 0 0 49 -2,-0.7 2,-0.5 -16,-0.1 -16,-0.1 -0.556 30.5-109.0-100.7 170.7 0.8 -11.1 -31.4 37 37 A H > - 0 0 33 -18,-0.5 4,-1.8 -2,-0.2 3,-0.4 -0.884 11.0-144.6-109.7 133.9 3.4 -11.6 -28.6 38 38 A V H > S+ 0 0 111 -2,-0.5 4,-1.8 1,-0.2 5,-0.1 0.857 101.1 50.9 -62.3 -37.8 6.9 -12.9 -29.3 39 39 A R H > S+ 0 0 142 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.769 107.9 55.5 -73.9 -24.3 7.3 -14.8 -26.0 40 40 A D H > S+ 0 0 3 -3,-0.4 4,-2.2 2,-0.2 -2,-0.2 0.932 104.9 53.1 -65.3 -44.9 3.9 -16.4 -26.8 41 41 A G H X S+ 0 0 5 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.893 108.3 48.8 -59.7 -43.0 5.3 -17.6 -30.1 42 42 A L H X S+ 0 0 50 -4,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.866 109.2 53.5 -65.3 -36.3 8.2 -19.3 -28.4 43 43 A G H X S+ 0 0 0 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.873 106.1 53.6 -64.3 -38.1 5.9 -20.9 -25.9 44 44 A I H X S+ 0 0 3 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.916 110.4 45.9 -61.6 -44.5 3.9 -22.3 -28.8 45 45 A K H X S+ 0 0 38 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.831 110.7 54.1 -67.3 -35.2 7.0 -23.9 -30.4 46 46 A M H X S+ 0 0 2 -4,-1.9 4,-1.2 2,-0.2 -2,-0.2 0.885 108.2 48.4 -66.6 -42.4 8.1 -25.3 -27.0 47 47 A L H ><>S+ 0 0 0 -4,-2.2 5,-2.2 2,-0.2 3,-0.5 0.946 111.9 48.9 -62.1 -50.6 4.8 -27.0 -26.5 48 48 A M H ><5S+ 0 0 60 -4,-1.9 3,-1.3 1,-0.2 -2,-0.2 0.885 110.5 51.2 -56.4 -41.9 4.8 -28.6 -29.9 49 49 A D H 3<5S+ 0 0 60 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.769 105.4 56.7 -67.9 -26.9 8.4 -29.8 -29.4 50 50 A A T <<5S- 0 0 14 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.096 127.3 -98.5 -92.0 21.0 7.4 -31.4 -26.1 51 51 A D T < 5S+ 0 0 110 -3,-1.3 2,-0.5 1,-0.2 -3,-0.2 0.844 86.3 127.3 62.3 38.1 4.7 -33.4 -27.9 52 52 A I < - 0 0 1 -5,-2.2 -42,-0.2 -6,-0.1 -1,-0.2 -0.984 53.0-140.6-120.4 115.1 1.8 -31.1 -27.0 53 53 A Q E -a 10 0A 78 -44,-2.1 -42,-2.3 -2,-0.5 2,-0.4 -0.379 11.5-146.3 -73.1 154.7 -0.2 -30.1 -30.1 54 54 A V E -a 11 0A 7 -44,-0.2 22,-0.6 -2,-0.1 21,-0.4 -0.979 15.8-177.2-125.5 134.3 -1.4 -26.5 -30.4 55 55 A A E -ac 12 76A 0 -44,-3.3 -42,-3.1 -2,-0.4 2,-0.4 -0.952 16.8-139.5-130.1 153.4 -4.7 -25.4 -32.0 56 56 A V E -ac 13 77A 1 20,-1.4 22,-1.8 -2,-0.3 2,-0.4 -0.920 14.8-177.4-113.2 134.6 -6.3 -22.0 -32.7 57 57 A L E + c 0 78A 0 -44,-2.8 2,-0.4 -2,-0.4 -42,-0.3 -0.944 15.3 164.8-133.5 111.8 -10.0 -21.4 -32.3 58 58 A S - 0 0 0 20,-1.9 23,-3.0 -2,-0.4 22,-0.2 -0.971 42.0-145.9-133.7 141.5 -11.3 -17.9 -33.2 59 59 A G S S+ 0 0 20 -2,-0.4 2,-0.3 21,-0.3 23,-0.2 0.510 91.8 61.0 -78.4 -6.6 -14.7 -16.3 -33.9 60 60 A R - 0 0 92 21,-0.1 20,-0.9 20,-0.1 2,-0.4 -0.888 67.6-161.0-118.3 154.1 -12.8 -14.1 -36.4 61 61 A D + 0 0 67 -2,-0.3 3,-0.1 18,-0.3 -2,-0.0 -0.985 17.8 155.7-132.9 145.1 -10.9 -14.9 -39.6 62 62 A S > - 0 0 10 -2,-0.4 4,-2.4 1,-0.1 5,-0.2 -0.966 51.4-117.3-161.9 150.8 -8.3 -12.9 -41.5 63 63 A P H > S+ 0 0 112 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.818 116.9 59.5 -58.7 -30.1 -5.4 -13.5 -43.9 64 64 A I H > S+ 0 0 47 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.924 107.0 42.8 -62.6 -49.9 -3.3 -11.9 -41.2 65 65 A L H > S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.922 111.8 55.2 -64.1 -42.9 -4.2 -14.5 -38.6 66 66 A R H X S+ 0 0 109 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.808 107.4 51.2 -59.2 -30.2 -3.8 -17.2 -41.2 67 67 A R H X S+ 0 0 161 -4,-1.5 4,-2.7 2,-0.2 -1,-0.2 0.918 109.0 48.2 -73.0 -45.5 -0.3 -16.0 -41.8 68 68 A R H X S+ 0 0 61 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.896 110.3 54.0 -60.9 -39.7 0.7 -16.0 -38.1 69 69 A I H X>S+ 0 0 5 -4,-2.6 5,-2.0 1,-0.2 4,-0.7 0.942 110.8 45.2 -58.9 -48.2 -0.7 -19.5 -37.9 70 70 A A H ><5S+ 0 0 68 -4,-1.7 3,-0.8 1,-0.2 -2,-0.2 0.889 109.1 56.5 -61.5 -41.8 1.5 -20.6 -40.8 71 71 A D H 3<5S+ 0 0 96 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.864 109.5 46.4 -58.2 -35.1 4.5 -18.8 -39.3 72 72 A L H 3<5S- 0 0 14 -4,-1.8 -1,-0.2 -3,-0.2 -2,-0.2 0.562 111.1-117.3 -88.5 -8.8 4.2 -20.8 -36.1 73 73 A G T <<5 + 0 0 45 -3,-0.8 2,-0.4 -4,-0.7 -3,-0.2 0.730 55.9 161.4 78.7 21.7 3.7 -24.2 -37.8 74 74 A I < + 0 0 13 -5,-2.0 -1,-0.3 -6,-0.2 -19,-0.1 -0.652 14.5 176.5 -79.6 130.6 0.2 -24.6 -36.3 75 75 A K + 0 0 154 -21,-0.4 2,-0.4 -2,-0.4 -1,-0.1 0.813 55.8 62.0-103.7 -42.0 -1.8 -27.2 -38.2 76 76 A L E +c 55 0A 9 -22,-0.6 -20,-1.4 2,-0.0 2,-0.3 -0.798 64.4 129.0-101.4 129.6 -5.2 -27.6 -36.5 77 77 A F E -c 56 0A 59 -2,-0.4 2,-0.4 -22,-0.2 -20,-0.2 -0.945 39.4-151.4-172.6 147.4 -7.6 -24.6 -36.4 78 78 A F E -c 57 0A 67 -22,-1.8 -20,-1.9 -2,-0.3 3,-0.3 -0.986 23.9-168.3-127.9 123.7 -11.2 -23.3 -37.0 79 79 A L + 0 0 24 -2,-0.4 -18,-0.3 1,-0.2 -20,-0.2 -0.714 65.0 25.8-112.4 161.6 -11.6 -19.6 -37.7 80 80 A G S S+ 0 0 47 -20,-0.9 2,-0.7 -2,-0.2 -21,-0.3 0.785 86.6 142.5 59.3 29.9 -14.7 -17.4 -37.9 81 81 A K + 0 0 74 -23,-3.0 -1,-0.2 -3,-0.3 -21,-0.1 -0.858 25.1 167.9-115.2 105.4 -16.3 -19.9 -35.5 82 82 A L + 0 0 123 -2,-0.7 2,-0.8 -23,-0.2 -1,-0.1 0.670 68.4 68.8 -93.3 -21.4 -18.5 -18.4 -32.8 83 83 A E > + 0 0 89 1,-0.1 4,-0.5 30,-0.0 -1,-0.1 -0.898 64.9 172.7 -97.5 107.0 -20.1 -21.6 -31.5 84 84 A K H > + 0 0 0 -2,-0.8 4,-2.0 26,-0.4 -1,-0.1 0.519 54.7 75.7-104.0 -8.2 -17.0 -23.2 -29.9 85 85 A E H > S+ 0 0 89 2,-0.2 4,-1.8 1,-0.2 3,-0.2 0.979 104.4 38.1 -66.3 -57.2 -18.2 -26.3 -28.1 86 86 A T H > S+ 0 0 57 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.862 114.6 58.4 -60.2 -34.8 -18.6 -28.4 -31.2 87 87 A A H X S+ 0 0 0 -4,-0.5 4,-2.0 1,-0.2 -1,-0.2 0.900 104.8 49.3 -62.6 -41.4 -15.4 -26.8 -32.6 88 88 A C H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.923 110.0 50.0 -64.3 -45.3 -13.4 -28.0 -29.6 89 89 A F H X S+ 0 0 88 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.884 110.3 50.9 -62.1 -39.0 -14.6 -31.6 -29.9 90 90 A D H X S+ 0 0 64 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.880 109.7 50.1 -64.8 -40.8 -13.8 -31.6 -33.6 91 91 A L H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.902 108.3 52.3 -65.7 -41.2 -10.3 -30.3 -32.9 92 92 A M H X>S+ 0 0 8 -4,-2.4 5,-2.0 2,-0.2 4,-1.1 0.893 107.5 52.9 -60.7 -40.8 -9.6 -33.0 -30.2 93 93 A K H <5S+ 0 0 166 -4,-1.8 3,-0.4 1,-0.2 -1,-0.2 0.908 110.5 46.9 -60.4 -43.5 -10.7 -35.6 -32.7 94 94 A Q H <5S+ 0 0 95 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.817 111.9 51.3 -64.7 -34.3 -8.2 -34.3 -35.2 95 95 A A H <5S- 0 0 11 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.655 107.8-125.9 -78.0 -17.4 -5.5 -34.2 -32.5 96 96 A G T <5S+ 0 0 67 -4,-1.1 2,-0.3 -3,-0.4 -3,-0.2 0.829 71.0 113.9 71.7 33.6 -6.1 -37.8 -31.5 97 97 A V < - 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