==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LAYSE, TOXIN 04-FEB-05 1YRU . COMPND 2 MOLECULE: BIFUNCTIONAL HEMOLYSIN-ADENYLATE CYCLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA PERTUSSIS; . AUTHOR Q.GUO,Y.SHEN,W.J.TANG . 420 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19644.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 278 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 12.6 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 . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 21 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 128 30.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 2.4 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 0 1 0 0 3 2 1 2 0 2 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 6 2 1 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 A 0 0 139 0, 0.0 2,-0.5 0, 0.0 15,-0.1 0.000 360.0 360.0 360.0 -39.9 -11.9 19.3 82.0 2 8 A G + 0 0 13 13,-0.2 2,-0.5 14,-0.1 6,-0.0 -0.851 360.0 4.1 94.2-129.1 -11.4 23.1 82.3 3 9 A Y - 0 0 62 -2,-0.5 3,-0.0 1,-0.1 12,-0.0 -0.805 58.9-177.8 -90.3 115.1 -8.0 24.0 83.6 4 10 A A - 0 0 73 -2,-0.5 2,-0.3 1,-0.1 -1,-0.1 0.537 61.6 -3.8-102.6 2.2 -5.5 21.1 84.2 5 11 A N S > S- 0 0 58 1,-0.1 4,-1.6 306,-0.0 5,-0.2 -0.963 82.8 -76.1-167.8-178.7 -2.5 22.8 85.6 6 12 A A H > S+ 0 0 61 -2,-0.3 4,-1.6 1,-0.2 5,-0.3 0.933 120.7 54.4 -60.1 -49.4 -0.8 26.0 86.6 7 13 A A H > S+ 0 0 12 1,-0.2 4,-1.4 2,-0.2 3,-0.4 0.918 106.1 54.2 -52.7 -47.5 0.1 27.1 82.9 8 14 A D H >4>S+ 0 0 0 1,-0.2 3,-0.8 2,-0.2 5,-0.5 0.945 112.2 42.9 -50.8 -52.3 -3.5 26.8 82.0 9 15 A R H 3<5S+ 0 0 158 -4,-1.6 -1,-0.2 1,-0.3 3,-0.2 0.643 113.1 53.9 -71.8 -14.1 -4.6 29.1 84.8 10 16 A E H 3<5S+ 0 0 114 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.665 90.7 75.7 -94.7 -12.7 -1.8 31.5 84.1 11 17 A S T <<5S- 0 0 1 -4,-1.4 26,-2.3 -3,-0.8 -1,-0.2 0.762 91.6-136.9 -70.9 -20.7 -2.6 31.9 80.6 12 18 A G T 5 + 0 0 8 -4,-0.4 -1,-0.1 1,-0.3 -3,-0.1 0.627 59.0 134.9 76.7 1.0 -5.5 34.1 81.3 13 19 A I < - 0 0 2 -5,-0.5 -1,-0.3 1,-0.1 -2,-0.1 -0.778 65.5-107.4 -86.5 133.7 -7.7 32.3 78.7 14 20 A P >> - 0 0 7 0, 0.0 4,-1.6 0, 0.0 3,-1.1 -0.329 29.9-112.8 -59.5 135.2 -11.2 31.6 80.2 15 21 A A H 3> S+ 0 0 36 1,-0.2 4,-1.2 2,-0.2 -13,-0.2 0.761 110.8 47.4 -37.3 -50.7 -11.7 28.0 81.1 16 22 A A H 3> S+ 0 0 40 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.805 111.6 50.1 -69.3 -30.6 -14.4 27.1 78.5 17 23 A V H <> S+ 0 0 10 -3,-1.1 4,-1.8 2,-0.2 -1,-0.2 0.799 107.2 54.8 -68.8 -38.0 -12.6 28.7 75.5 18 24 A L H X S+ 0 0 0 -4,-1.6 4,-2.8 2,-0.2 5,-0.2 0.851 101.5 60.0 -69.7 -32.3 -9.3 26.8 76.4 19 25 A D H X S+ 0 0 54 -4,-1.2 4,-2.4 -5,-0.2 -1,-0.2 0.945 107.3 44.0 -61.3 -46.3 -11.2 23.6 76.2 20 26 A G H X S+ 0 0 4 -4,-1.1 4,-3.1 1,-0.2 5,-0.3 0.882 110.8 57.6 -64.4 -31.8 -12.0 24.3 72.6 21 27 A I H X S+ 0 0 3 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.941 107.9 45.1 -63.8 -43.7 -8.5 25.4 72.1 22 28 A K H X S+ 0 0 27 -4,-2.8 4,-1.3 1,-0.2 -1,-0.2 0.928 114.8 50.0 -66.4 -38.6 -7.2 22.1 73.3 23 29 A A H X S+ 0 0 18 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.862 108.6 49.5 -69.6 -36.4 -9.8 20.4 71.2 24 30 A V H X S+ 0 0 1 -4,-3.1 4,-2.4 1,-0.2 -1,-0.2 0.907 106.3 58.1 -71.1 -34.1 -9.0 22.2 68.0 25 31 A A H <>S+ 0 0 0 -4,-2.1 5,-2.0 -5,-0.3 4,-0.3 0.839 111.6 39.9 -63.4 -36.1 -5.4 21.6 68.3 26 32 A K H <5S+ 0 0 108 -4,-1.3 3,-0.3 3,-0.2 -1,-0.2 0.899 114.1 53.8 -78.7 -37.9 -5.9 17.8 68.4 27 33 A E H <5S+ 0 0 134 -4,-2.2 -2,-0.2 1,-0.3 -3,-0.2 0.814 120.7 32.0 -64.9 -38.2 -8.6 17.9 65.7 28 34 A K T <5S- 0 0 43 -4,-2.4 163,-0.3 -5,-0.2 -1,-0.3 0.452 107.4-127.8-102.0 2.8 -6.4 19.8 63.3 29 35 A N T 5 + 0 0 49 -3,-0.3 162,-1.8 -4,-0.3 2,-0.3 0.958 61.8 124.7 49.1 70.0 -3.2 18.2 64.6 30 36 A A E < -A 190 0A 0 -5,-2.0 2,-0.4 160,-0.2 -1,-0.2 -0.990 63.6-115.4-158.1 144.2 -1.1 21.4 65.4 31 37 A T E -A 189 0A 0 158,-1.7 158,-2.7 -2,-0.3 2,-0.5 -0.656 32.1-157.0 -82.7 129.4 0.7 23.1 68.2 32 38 A L E -AB 188 304A 1 272,-2.7 272,-2.3 -2,-0.4 2,-0.4 -0.950 7.4-165.4-113.5 125.4 -1.0 26.3 69.0 33 39 A M E -AB 187 303A 0 154,-2.3 153,-3.1 -2,-0.5 154,-1.3 -0.933 6.9-170.7-118.9 135.3 1.0 29.1 70.8 34 40 A F E -AB 185 302A 0 268,-2.8 268,-3.1 -2,-0.4 151,-0.2 -0.924 25.2-125.1-130.8 151.7 -0.3 32.1 72.5 35 41 A R E - B 0 301A 51 149,-2.6 149,-0.3 -2,-0.4 266,-0.1 -0.530 54.8 -88.0 -81.2 146.8 0.6 35.4 74.1 36 42 A L - 0 0 82 264,-0.5 2,-0.5 -2,-0.2 -24,-0.2 -0.260 37.7-130.7 -55.4 139.8 -0.6 35.7 77.7 37 43 A V - 0 0 9 -26,-2.3 5,-0.1 -27,-0.1 -1,-0.1 -0.839 29.3-109.8 -93.6 131.6 -4.1 37.2 78.0 38 44 A N >> - 0 0 78 -2,-0.5 3,-2.4 1,-0.2 4,-0.9 -0.341 27.0-127.3 -55.3 131.7 -4.1 40.1 80.6 39 45 A P H 3> S+ 0 0 85 0, 0.0 4,-0.6 0, 0.0 -1,-0.2 0.776 103.3 68.9 -61.2 -17.8 -6.1 38.7 83.5 40 46 A H H 34 S+ 0 0 38 1,-0.2 4,-0.2 2,-0.1 -2,-0.1 0.515 101.5 46.8 -74.9 -3.6 -8.4 41.6 83.5 41 47 A S H X> S+ 0 0 5 -3,-2.4 4,-2.6 2,-0.1 3,-1.2 0.705 86.4 87.3-104.5 -25.2 -10.0 40.5 80.3 42 48 A T H 3X S+ 0 0 25 -4,-0.9 4,-2.0 1,-0.3 3,-0.2 0.875 93.2 43.9 -36.7 -59.8 -10.4 36.8 81.1 43 49 A S H 3X S+ 0 0 43 -4,-0.6 4,-1.0 1,-0.2 -1,-0.3 0.754 111.4 53.6 -62.1 -30.6 -13.8 37.4 82.7 44 50 A L H <4>S+ 0 0 0 -3,-1.2 5,-2.8 1,-0.2 3,-0.3 0.878 109.4 47.4 -74.8 -36.1 -15.0 39.7 80.0 45 51 A I H ><5S+ 0 0 0 -4,-2.6 3,-1.3 -3,-0.2 236,-0.3 0.865 107.5 58.9 -71.2 -32.3 -14.3 37.2 77.3 46 52 A A H 3<5S+ 0 0 49 -4,-2.0 233,-0.2 -5,-0.3 -1,-0.2 0.821 106.4 45.2 -67.6 -30.3 -16.0 34.5 79.3 47 53 A E T 3<5S- 0 0 71 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.1 -0.106 127.1 -91.8-103.5 28.2 -19.4 36.2 79.4 48 54 A G T < 5 + 0 0 15 -3,-1.3 -3,-0.2 1,-0.2 2,-0.2 0.688 67.1 157.9 74.6 23.1 -19.3 37.2 75.7 49 55 A V < - 0 0 11 -5,-2.8 232,-0.4 -6,-0.1 -1,-0.2 -0.546 48.1 -96.0 -76.5 149.9 -17.8 40.6 75.6 50 56 A A E -d 179 0B 2 128,-1.6 130,-2.9 -2,-0.2 2,-0.4 -0.259 28.5-135.5 -72.7 154.7 -16.3 41.5 72.2 51 57 A T E -d 180 0B 3 231,-0.3 130,-0.2 128,-0.3 131,-0.1 -0.842 21.8-119.8-108.4 130.8 -12.8 41.2 71.2 52 58 A K - 0 0 47 128,-2.0 233,-0.2 -2,-0.4 130,-0.1 -0.411 19.5-149.4 -78.3 152.7 -10.9 43.9 69.2 53 59 A G > - 0 0 8 -2,-0.1 3,-0.6 231,-0.1 233,-0.1 -0.316 42.1 -82.2-102.6-176.6 -9.2 43.7 65.8 54 60 A L T 3 S+ 0 0 75 202,-0.5 203,-0.1 231,-0.3 -2,-0.0 0.604 118.4 74.7 -65.1 -9.6 -6.2 45.3 64.2 55 61 A G T 3 S+ 0 0 39 201,-0.1 2,-0.5 1,-0.1 -1,-0.2 0.970 81.1 75.4 -67.5 -50.4 -8.4 48.3 63.5 56 62 A V < + 0 0 11 -3,-0.6 38,-0.1 1,-0.2 -1,-0.1 -0.443 42.9 162.0 -67.9 115.0 -8.4 49.5 67.0 57 63 A H + 0 0 93 -2,-0.5 -1,-0.2 36,-0.3 37,-0.2 0.110 37.1 128.4-112.1 17.6 -5.2 51.1 68.1 58 64 A A - 0 0 3 35,-0.3 2,-0.3 36,-0.1 33,-0.1 -0.498 65.9-111.9 -74.4 144.3 -7.0 52.8 71.1 59 65 A K - 0 0 80 31,-0.2 -1,-0.1 -2,-0.2 20,-0.1 -0.600 31.6-137.1 -77.9 134.4 -5.2 52.2 74.4 60 66 A S - 0 0 33 -2,-0.3 18,-3.1 10,-0.2 2,-0.4 -0.149 17.0-110.8 -80.7-179.1 -7.1 50.0 76.9 61 67 A S - 0 0 3 8,-2.1 7,-3.3 5,-0.3 16,-0.1 -0.916 22.4-176.3-119.9 146.8 -7.6 50.6 80.5 62 68 A D + 0 0 63 -2,-0.4 2,-0.3 5,-0.2 5,-0.1 0.076 65.7 53.3-122.5 24.8 -6.1 48.7 83.5 63 69 A W S > S+ 0 0 2 13,-0.3 3,-0.5 72,-0.0 60,-0.1 -0.996 84.9 17.0-155.6 158.2 -7.8 50.5 86.4 64 70 A G G > S- 0 0 1 58,-0.6 3,-2.1 -2,-0.3 59,-0.1 -0.115 107.9 -48.4 70.8-179.4 -11.1 51.6 87.8 65 71 A L G 3 S+ 0 0 0 1,-0.3 -1,-0.2 3,-0.1 58,-0.1 0.606 137.2 64.5 -65.0 -14.9 -14.4 50.2 86.7 66 72 A Q G X S+ 0 0 0 -3,-0.5 3,-2.4 10,-0.1 -5,-0.3 0.500 74.0 134.8 -87.8 1.3 -13.4 50.7 83.2 67 73 A A T < S+ 0 0 0 -3,-2.1 -5,-0.2 1,-0.3 3,-0.1 -0.202 71.6 17.7 -51.0 127.5 -10.5 48.1 83.6 68 74 A G T 3 S+ 0 0 5 -7,-3.3 113,-0.5 1,-0.4 -1,-0.3 0.121 108.3 90.9 98.4 -23.9 -10.4 45.8 80.7 69 75 A Y B < S-E 180 0B 2 -3,-2.4 -8,-2.1 111,-0.1 -1,-0.4 -0.476 82.2-109.8 -98.5 175.9 -12.4 47.9 78.3 70 76 A I - 0 0 0 109,-0.7 101,-2.0 101,-0.3 -10,-0.2 -0.887 34.4-143.3-116.2 99.3 -11.1 50.5 75.8 71 77 A P B -F 170 0C 1 0, 0.0 99,-0.3 0, 0.0 -12,-0.1 -0.349 11.0-150.5 -62.8 130.6 -12.1 54.0 77.0 72 78 A V S S+ 0 0 35 97,-3.3 98,-0.1 1,-0.1 23,-0.1 0.823 93.0 71.2 -69.1 -35.4 -13.1 56.7 74.5 73 79 A N S > S- 0 0 36 96,-0.7 3,-2.4 1,-0.2 4,-0.5 -0.705 82.9-153.0 -79.8 98.2 -11.8 59.3 77.0 74 80 A P T 3 S+ 0 0 12 0, 0.0 3,-0.5 0, 0.0 5,-0.4 0.669 88.4 64.0 -52.0 -13.1 -8.1 58.5 76.6 75 81 A N T 3 S+ 0 0 34 1,-0.2 7,-0.1 3,-0.1 -2,-0.0 0.744 93.7 58.2 -82.7 -21.8 -7.4 59.7 80.2 76 82 A L S < S+ 0 0 0 -3,-2.4 -13,-0.3 3,-0.1 -1,-0.2 0.551 99.4 86.2 -82.7 -0.1 -9.5 56.9 81.7 77 83 A S S > S- 0 0 1 -3,-0.5 3,-1.0 -4,-0.5 -16,-0.3 -0.338 105.8 -87.4 -92.0 170.0 -7.1 54.6 79.9 78 84 A K T 3 S+ 0 0 111 -18,-3.1 3,-0.3 1,-0.3 -17,-0.1 0.686 120.7 74.9 -54.4 -16.9 -3.8 53.2 81.0 79 85 A L T > + 0 0 26 -5,-0.4 3,-1.0 -19,-0.3 -1,-0.3 0.090 68.1 136.6 -85.3 30.5 -2.2 56.2 79.6 80 86 A F T < + 0 0 19 -3,-1.0 -1,-0.2 1,-0.2 -2,-0.1 0.844 67.1 25.5 -42.8 -70.0 -3.6 58.1 82.6 81 87 A G T 3 S+ 0 0 67 -3,-0.3 -1,-0.2 2,-0.0 -2,-0.1 0.231 97.7 118.0 -93.0 15.9 -0.9 60.5 84.0 82 88 A R < - 0 0 138 -3,-1.0 -3,-0.0 1,-0.1 0, 0.0 -0.094 58.9-105.6 -70.4 173.5 0.8 60.7 80.7 83 89 A A >> - 0 0 48 4,-0.0 3,-1.5 -2,-0.0 4,-0.7 -0.685 30.6 -71.3-133.5 175.4 1.1 64.0 78.8 84 90 A P H 3> S+ 0 0 106 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.495 122.3 38.3 -28.0 -51.1 0.1 66.2 76.2 85 91 A E H 3> S+ 0 0 128 3,-0.2 4,-4.7 2,-0.2 5,-0.4 0.981 122.8 42.1 -63.4 -56.8 1.5 64.5 73.2 86 92 A V H <> S+ 0 0 29 -3,-1.5 4,-3.3 2,-0.3 5,-0.3 0.979 116.9 45.0 -54.2 -74.1 0.7 61.1 74.4 87 93 A I H X S+ 0 0 28 -4,-0.7 4,-0.7 1,-0.2 -1,-0.2 0.851 120.1 48.0 -36.2 -40.2 -2.8 61.8 75.7 88 94 A A H >X S+ 0 0 43 -4,-2.0 3,-1.8 -5,-0.4 4,-0.9 0.958 107.3 47.8 -71.8 -53.6 -3.1 63.7 72.4 89 95 A R H 3X S+ 0 0 162 -4,-4.7 4,-1.4 1,-0.3 -1,-0.2 0.897 107.0 67.2 -52.9 -31.2 -1.8 61.1 70.0 90 96 A A H 3X S+ 0 0 6 -4,-3.3 4,-2.1 -5,-0.4 -1,-0.3 0.816 91.7 58.6 -54.3 -37.3 -4.3 59.1 72.0 91 97 A D H X S+ 0 0 4 -4,-2.1 4,-1.3 1,-0.2 3,-0.7 0.984 122.7 42.1 -51.7 -58.6 -9.9 56.6 69.7 95 101 A N H 3X S+ 0 0 99 -4,-3.3 4,-0.8 1,-0.2 -2,-0.3 0.825 106.9 64.4 -54.5 -37.7 -11.3 58.8 66.9 96 102 A S H >X S+ 0 0 54 -4,-4.8 4,-0.6 -5,-0.3 3,-0.5 0.903 103.5 47.0 -52.7 -47.4 -9.5 56.7 64.3 97 103 A S H X<>S+ 0 0 3 -4,-1.9 5,-1.1 -3,-0.7 3,-0.9 0.865 103.5 57.7 -67.9 -41.8 -11.6 53.6 65.3 98 104 A L H 3<5S+ 0 0 52 -4,-1.3 3,-0.3 1,-0.2 -1,-0.2 0.666 94.7 69.1 -66.9 -13.2 -15.1 55.2 65.3 99 105 A A H <<5S+ 0 0 74 -4,-0.8 2,-0.8 -3,-0.5 -1,-0.2 0.904 99.5 52.8 -69.4 -38.4 -14.5 56.2 61.6 100 106 A H T <<5S- 0 0 154 -3,-0.9 -1,-0.2 -4,-0.6 2,-0.1 -0.739 132.3 -65.5-106.0 87.4 -14.7 52.5 60.6 101 107 A G T 5S+ 0 0 51 -2,-0.8 2,-0.4 -3,-0.3 -3,-0.1 0.319 94.2 126.5 60.2 -10.7 -17.8 50.8 61.9 102 108 A H < - 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