==== 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 STRUCTURAL GENOMICS, UNKNOWN FUNCTION 26-NOV-07 3BGH . COMPND 2 MOLECULE: PUTATIVE NEURAMINYLLACTOSE-BINDING HEMAGGLUTININ . SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; . AUTHOR J.B.BONANNO,J.DICKEY,K.T.BAIN,C.MCKENZIE,R.ROMERO,D.SMITH, . 373 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19481.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 264 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 68 18.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 28 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 3.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 29.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 0 2 0 0 0 1 0 0 1 0 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 1 2 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 PARALLEL BRIDGES PER LADDER . 0 0 1 0 2 0 2 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 40 A V 0 0 74 0, 0.0 2,-0.3 0, 0.0 154,-0.1 0.000 360.0 360.0 360.0 131.1 57.1 -18.9 51.4 2 41 A E - 0 0 144 1,-0.1 157,-0.0 153,-0.1 150,-0.0 -0.781 360.0 -85.2-109.2 158.7 56.1 -15.7 53.3 3 42 A L - 0 0 44 -2,-0.3 -1,-0.1 1,-0.1 153,-0.1 -0.282 43.1-173.4 -56.5 144.3 52.5 -14.6 54.2 4 43 A H + 0 0 116 151,-0.3 2,-1.9 -3,-0.0 -1,-0.1 -0.384 18.0 162.8-143.8 70.0 50.9 -12.8 51.3 5 44 A F + 0 0 11 157,-0.1 2,-0.3 2,-0.0 -2,-0.1 -0.463 47.3 102.5 -86.4 66.5 47.6 -11.3 52.3 6 45 A H - 0 0 105 -2,-1.9 157,-0.1 153,-0.1 40,-0.1 -0.960 45.1-172.9-150.5 126.4 47.5 -8.8 49.3 7 46 A Y - 0 0 50 -2,-0.3 2,-0.7 155,-0.1 -2,-0.0 -0.991 36.7-113.8-119.5 127.1 45.5 -9.1 46.0 8 47 A P - 0 0 55 0, 0.0 2,-1.4 0, 0.0 -2,-0.0 -0.507 20.3-147.2 -68.7 111.6 46.4 -6.4 43.4 9 48 A I - 0 0 20 -2,-0.7 2,-0.5 2,-0.0 -2,-0.0 -0.640 25.0-174.0 -73.6 92.4 43.3 -4.1 42.9 10 49 A K + 0 0 177 -2,-1.4 2,-0.2 2,-0.0 0, 0.0 -0.822 30.7 90.1 -95.0 129.5 43.9 -3.4 39.3 11 50 A G S S- 0 0 40 -2,-0.5 2,-0.1 2,-0.0 3,-0.1 -0.600 73.9 -79.3 153.0 145.5 41.5 -0.8 37.7 12 51 A K - 0 0 172 -2,-0.2 -2,-0.0 1,-0.1 2,-0.0 -0.384 52.4-104.3 -62.4 134.8 40.9 2.9 37.0 13 52 A Q - 0 0 116 -2,-0.1 44,-0.2 1,-0.1 43,-0.1 -0.362 42.6-136.3 -54.6 141.5 39.6 5.1 39.8 14 53 A E - 0 0 61 42,-0.6 3,-0.1 41,-0.3 44,-0.1 -0.823 24.3 -88.4-111.8 144.2 35.9 5.8 39.2 15 54 A P - 0 0 112 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.266 60.1 -91.9 -48.9 130.5 34.0 9.1 39.5 16 55 A K - 0 0 180 1,-0.2 43,-0.2 2,-0.1 42,-0.1 -0.274 41.3-161.3 -51.6 106.3 32.8 9.3 43.1 17 56 A N - 0 0 51 -2,-0.3 -1,-0.2 -3,-0.1 42,-0.1 0.458 28.8-123.3 -83.1 -3.8 29.3 7.7 42.8 18 57 A S + 0 0 104 40,-0.8 2,-0.3 1,-0.3 41,-0.1 0.228 67.4 124.8 90.0 -11.1 27.9 9.2 46.0 19 58 A H - 0 0 64 59,-0.0 41,-2.3 39,-0.0 2,-0.5 -0.626 48.0-147.2 -81.3 138.2 26.9 6.0 47.8 20 59 A L E -a 60 0A 7 57,-0.4 59,-3.6 -2,-0.3 60,-0.9 -0.930 12.1-167.6-104.1 127.6 28.3 5.3 51.4 21 60 A V E -ab 61 80A 2 39,-2.6 41,-1.8 -2,-0.5 2,-0.5 -0.948 15.3-138.7-114.2 135.1 28.9 1.7 52.6 22 61 A V E -ab 62 81A 0 58,-3.1 60,-3.2 -2,-0.4 2,-0.5 -0.779 17.5-161.6 -87.6 127.2 29.6 0.7 56.2 23 62 A L E -ab 63 82A 9 39,-3.1 41,-1.8 -2,-0.5 2,-0.3 -0.956 2.1-158.0-113.7 121.4 32.4 -1.9 56.5 24 63 A I E -a 64 0A 7 58,-2.1 60,-0.4 -2,-0.5 41,-0.2 -0.717 34.7 -95.0 -96.9 147.3 32.6 -4.0 59.7 25 64 A E - 0 0 48 39,-1.3 19,-0.1 -2,-0.3 -1,-0.1 -0.466 50.9-109.4 -65.2 128.7 35.9 -5.7 60.7 26 65 A P - 0 0 4 0, 0.0 2,-0.7 0, 0.0 59,-0.2 -0.328 21.4-145.0 -65.6 137.5 35.7 -9.3 59.5 27 66 A K E +c 85 0A 71 57,-2.6 59,-1.7 -3,-0.1 2,-0.5 -0.912 27.5 168.8-102.2 100.3 35.3 -12.0 62.1 28 67 A I E -c 86 0A 3 -2,-0.7 59,-0.3 57,-0.2 15,-0.1 -0.932 18.8-155.2-119.0 106.3 37.2 -15.1 60.9 29 68 A E E -c 87 0A 46 57,-2.4 59,-2.0 -2,-0.5 2,-0.3 -0.326 11.3-161.6 -71.6 159.0 37.7 -17.9 63.5 30 69 A I E -c 88 0A 42 57,-0.2 59,-0.2 4,-0.1 2,-0.2 -0.900 15.9-114.5-138.9 160.5 40.7 -20.3 63.1 31 70 A N > - 0 0 15 57,-0.8 3,-1.7 -2,-0.3 243,-0.0 -0.467 43.3 -88.7 -95.9 178.6 41.6 -23.8 64.4 32 71 A K T 3 S+ 0 0 161 1,-0.3 4,-0.1 -2,-0.2 57,-0.0 0.668 118.7 63.9 -65.6 -19.8 44.5 -24.6 66.8 33 72 A V T 3 S+ 0 0 33 57,-0.2 -1,-0.3 2,-0.1 121,-0.1 0.716 90.0 78.8 -76.4 -22.5 47.1 -25.2 64.1 34 73 A I S < S- 0 0 7 -3,-1.7 -4,-0.1 56,-0.1 5,-0.1 -0.770 84.8-119.1 -97.6 122.6 47.0 -21.6 62.9 35 74 A P >> - 0 0 41 0, 0.0 3,-1.5 0, 0.0 4,-1.3 -0.349 20.1-125.2 -59.1 137.1 48.8 -18.7 64.8 36 75 A E H 3> S+ 0 0 133 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.787 110.0 62.3 -50.1 -33.4 46.6 -16.0 66.1 37 76 A S H 3> S+ 0 0 70 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.832 99.4 53.9 -66.6 -30.5 48.7 -13.4 64.3 38 77 A Y H <> S+ 0 0 22 -3,-1.5 4,-2.9 2,-0.2 5,-0.2 0.921 108.4 49.7 -67.1 -43.3 47.8 -15.0 60.9 39 78 A Q H X S+ 0 0 40 -4,-1.3 4,-3.1 2,-0.2 5,-0.2 0.962 113.0 46.6 -56.5 -56.3 44.1 -14.7 61.7 40 79 A K H X S+ 0 0 121 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.889 115.6 44.7 -53.0 -46.2 44.6 -11.0 62.7 41 80 A E H X S+ 0 0 62 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.868 113.1 51.1 -73.9 -36.0 46.6 -10.2 59.6 42 81 A F H X S+ 0 0 5 -4,-2.9 4,-1.4 2,-0.2 -2,-0.2 0.904 115.1 43.5 -59.9 -46.5 44.2 -12.1 57.4 43 82 A E H X S+ 0 0 27 -4,-3.1 4,-1.3 -5,-0.2 -2,-0.2 0.850 115.3 49.0 -68.2 -35.2 41.3 -10.1 59.0 44 83 A K H X S+ 0 0 108 -4,-2.5 4,-2.0 -5,-0.2 5,-0.2 0.913 109.8 50.3 -73.1 -44.1 43.2 -6.8 58.8 45 84 A S H X S+ 0 0 12 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.888 109.9 49.3 -61.8 -39.5 44.2 -7.2 55.1 46 85 A L H X S+ 0 0 0 -4,-1.4 4,-2.2 1,-0.2 -1,-0.2 0.877 111.2 52.0 -66.4 -38.6 40.6 -8.0 53.9 47 86 A F H X S+ 0 0 15 -4,-1.3 4,-1.5 2,-0.2 -1,-0.2 0.923 114.5 38.9 -65.9 -46.2 39.3 -5.0 55.8 48 87 A L H X S+ 0 0 85 -4,-2.0 4,-2.8 1,-0.2 -2,-0.2 0.955 117.1 50.1 -76.4 -45.7 41.8 -2.5 54.3 49 88 A Q H X S+ 0 0 16 -4,-2.5 4,-2.9 1,-0.2 -1,-0.2 0.844 108.5 51.8 -58.4 -39.9 41.7 -3.9 50.8 50 89 A L H X S+ 0 0 4 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.846 109.8 50.4 -68.8 -33.2 37.9 -4.0 50.7 51 90 A S H X S+ 0 0 3 -4,-1.5 4,-2.9 2,-0.2 -2,-0.2 0.964 112.9 46.7 -62.9 -47.5 38.0 -0.3 51.7 52 91 A S H X S+ 0 0 51 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.869 112.3 49.8 -61.6 -43.2 40.5 0.4 48.9 53 92 A F H < S+ 0 0 14 -4,-2.9 -1,-0.2 2,-0.2 -2,-0.2 0.923 113.7 46.1 -57.7 -47.8 38.5 -1.6 46.4 54 93 A L H ><>S+ 0 0 4 -4,-2.0 3,-2.1 2,-0.2 5,-1.5 0.972 114.1 45.9 -63.8 -54.6 35.4 0.3 47.3 55 94 A E H ><5S+ 0 0 93 -4,-2.9 3,-3.2 1,-0.3 -41,-0.3 0.956 108.7 56.1 -50.0 -55.5 36.9 3.8 47.3 56 95 A R T 3<5S+ 0 0 73 -4,-2.6 -42,-0.6 1,-0.3 -1,-0.3 0.569 107.4 53.4 -53.8 -4.5 38.6 3.0 44.0 57 96 A K T < 5S- 0 0 60 -3,-2.1 -1,-0.3 -44,-0.2 -2,-0.2 0.362 127.2 -97.9-120.2 0.6 35.1 2.2 42.8 58 97 A G T < 5S+ 0 0 2 -3,-3.2 -40,-0.8 1,-0.3 -3,-0.2 0.189 78.7 126.1 114.7 -10.0 33.7 5.5 43.9 59 98 A Y < - 0 0 15 -5,-1.5 2,-0.4 -43,-0.2 -1,-0.3 -0.249 58.7-122.9 -78.8 158.3 32.1 4.9 47.3 60 99 A S E -a 20 0A 58 -41,-2.3 -39,-2.6 -44,-0.0 2,-0.4 -0.842 32.6-154.5 -90.2 144.8 32.6 6.5 50.6 61 100 A V E -a 21 0A 25 -2,-0.4 2,-0.5 -41,-0.2 -39,-0.2 -0.984 12.8-168.2-129.4 123.7 33.6 3.9 53.2 62 101 A S E -a 22 0A 27 -41,-1.8 -39,-3.1 -2,-0.4 2,-0.4 -0.954 13.8-153.1-112.3 130.7 33.1 4.1 56.9 63 102 A Q E +a 23 0A 92 -2,-0.5 2,-0.3 -41,-0.2 -39,-0.2 -0.819 20.8 161.2-108.5 135.4 35.0 1.5 59.1 64 103 A F E -a 24 0A 43 -41,-1.8 -39,-1.3 -2,-0.4 3,-0.1 -0.935 37.8-134.7-143.6 165.0 33.9 0.2 62.5 65 104 A K S S+ 0 0 112 -2,-0.3 2,-0.3 1,-0.2 -41,-0.1 0.687 90.3 15.7 -96.4 -20.5 34.9 -2.9 64.5 66 105 A D S > S- 0 0 67 -42,-0.1 3,-1.2 1,-0.0 -1,-0.2 -0.965 75.6-117.7-145.8 156.2 31.3 -3.9 65.6 67 106 A A G > S+ 0 0 11 -2,-0.3 3,-1.5 1,-0.3 -1,-0.0 0.776 111.5 66.1 -67.7 -25.7 27.8 -3.0 64.3 68 107 A S G 3 S+ 0 0 104 1,-0.3 -1,-0.3 -3,-0.0 0, 0.0 0.705 91.0 64.0 -68.0 -21.6 27.0 -1.4 67.7 69 108 A E G < S+ 0 0 101 -3,-1.2 -1,-0.3 2,-0.1 -2,-0.2 0.393 76.2 111.2 -81.9 2.9 29.7 1.2 67.1 70 109 A I < - 0 0 14 -3,-1.5 2,-0.1 -4,-0.1 -6,-0.0 -0.713 64.7-139.3 -84.1 115.7 27.7 2.6 64.1 71 110 A P >> - 0 0 61 0, 0.0 4,-2.2 0, 0.0 3,-1.1 -0.426 18.0-116.6 -70.0 148.6 26.3 6.1 64.9 72 111 A Q H 3> S+ 0 0 117 1,-0.3 4,-3.0 2,-0.2 5,-0.3 0.863 113.4 63.7 -51.2 -46.0 22.8 7.0 63.8 73 112 A D H 3> S+ 0 0 123 1,-0.2 4,-0.7 2,-0.2 -1,-0.3 0.881 110.1 40.9 -45.0 -43.7 24.0 9.8 61.6 74 113 A I H X> S+ 0 0 28 -3,-1.1 4,-2.4 2,-0.2 3,-1.5 0.968 110.5 54.9 -72.5 -55.4 25.7 7.0 59.6 75 114 A K H 3< S+ 0 0 47 -4,-2.2 47,-0.2 1,-0.3 -2,-0.2 0.868 108.1 52.5 -43.2 -44.5 22.8 4.5 59.8 76 115 A E H 3< S+ 0 0 125 -4,-3.0 -1,-0.3 1,-0.2 -2,-0.2 0.793 118.7 34.0 -65.7 -28.6 20.6 7.2 58.3 77 116 A K H << S+ 0 0 134 -3,-1.5 -57,-0.4 -4,-0.7 -2,-0.2 0.740 92.0 101.9-101.0 -27.9 22.9 7.9 55.3 78 117 A A < - 0 0 14 -4,-2.4 -57,-0.2 1,-0.1 44,-0.1 -0.207 52.8-154.5 -67.3 146.6 24.5 4.5 54.4 79 118 A L S S- 0 0 34 -59,-3.6 2,-0.3 1,-0.3 -58,-0.2 0.876 76.3 -1.7 -74.4 -40.9 23.5 2.4 51.4 80 119 A L E -b 21 0A 0 -60,-0.9 -58,-3.1 40,-0.1 2,-0.5 -0.955 53.3-140.8-156.2 145.9 24.7 -0.8 52.9 81 120 A V E -bD 22 119A 8 38,-1.9 38,-2.6 -2,-0.3 2,-0.4 -0.998 21.7-157.5-116.6 122.3 26.5 -2.5 55.8 82 121 A L E +bD 23 118A 4 -60,-3.2 -58,-2.1 -2,-0.5 2,-0.3 -0.849 14.6 176.8-102.0 140.9 28.9 -5.2 54.8 83 122 A R E - D 0 117A 90 34,-1.3 34,-2.8 -2,-0.4 2,-0.5 -0.911 11.1-160.3-158.2 103.8 29.7 -7.7 57.5 84 123 A M E + D 0 116A 9 -60,-0.4 -57,-2.6 -2,-0.3 2,-0.3 -0.832 15.1 167.9-104.2 123.7 31.9 -10.8 57.0 85 124 A D E +cD 27 115A 55 30,-2.4 30,-3.3 -2,-0.5 2,-0.3 -0.963 21.1 92.0-131.7 152.9 31.9 -13.9 59.3 86 125 A G E -cD 28 114A 9 -59,-1.7 -57,-2.4 -2,-0.3 2,-0.3 -0.989 48.0-103.6 164.4-156.9 33.3 -17.4 59.0 87 126 A N E -cD 29 113A 7 26,-1.5 26,-1.7 -2,-0.3 2,-0.4 -0.984 7.0-155.3-162.7 156.2 36.3 -19.7 59.7 88 127 A V E -cD 30 112A 2 -59,-2.0 -57,-0.8 -2,-0.3 2,-0.4 -0.996 16.4-178.0-138.1 134.7 39.2 -21.4 58.3 89 128 A A E - D 0 111A 1 22,-2.4 22,-2.3 -2,-0.4 2,-0.5 -0.969 16.2-144.3-132.1 147.1 40.8 -24.6 59.6 90 129 A I E - D 0 110A 2 -2,-0.4 2,-0.4 20,-0.2 -57,-0.2 -0.960 8.9-157.3-115.0 126.2 43.8 -26.6 58.6 91 130 A L E - D 0 109A 11 18,-3.1 18,-2.5 -2,-0.5 2,-0.3 -0.861 16.9-147.8 -98.1 139.4 43.9 -30.4 58.9 92 131 A E E + 0 0 64 -2,-0.4 16,-0.2 16,-0.2 180,-0.1 -0.767 59.1 19.3-111.4 149.6 47.3 -32.0 59.0 93 132 A D E + 0 0 56 -2,-0.3 2,-0.4 1,-0.2 -1,-0.2 0.928 63.6 161.0 66.5 57.2 48.7 -35.3 57.8 94 133 A I E - 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