==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN/TOXIN REPRESSOR 11-FEB-09 3G7Z . COMPND 2 MOLECULE: CYTOTOXIC PROTEIN CCDB; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR N.DE JONGE,R.LORIS,A.GARCIA-PINO,L.BUTS . 268 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11414.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 63 23.5 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 . 2 0.7 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 . 25 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 23.5 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+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 1 0 0 0 1 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 0 2 7 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 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 0 100 0, 0.0 3,-2.2 0, 0.0 18,-0.4 0.000 360.0 360.0 360.0 140.0 -1.0 -0.7 13.4 2 2 A Q T 3 + 0 0 31 1,-0.3 18,-0.2 19,-0.2 3,-0.1 -0.233 360.0 6.4 -62.1 130.1 1.0 -3.7 12.3 3 3 A F T 3 S+ 0 0 10 16,-4.1 80,-2.6 1,-0.3 2,-0.3 0.296 97.5 127.0 80.4 -3.5 1.0 -4.2 8.5 4 4 A K E < -A 82 0A 28 -3,-2.2 15,-2.6 78,-0.2 2,-0.5 -0.623 55.9-135.6 -78.7 141.8 -0.8 -0.9 7.8 5 5 A V E +AB 81 18A 0 76,-2.2 75,-2.4 -2,-0.3 76,-1.2 -0.861 29.1 178.2 -95.9 130.8 0.7 1.5 5.4 6 6 A Y E -AB 79 17A 28 11,-2.9 11,-2.4 -2,-0.5 2,-0.2 -0.806 28.3-103.1-125.3 167.3 0.8 5.2 6.5 7 7 A T E - B 0 16A 42 71,-1.0 70,-2.6 -2,-0.3 2,-0.7 -0.587 28.0-124.3 -89.4 157.6 2.0 8.5 5.1 8 8 A Y E -A 76 0A 3 7,-2.2 2,-1.9 -2,-0.2 68,-0.2 -0.899 13.5-155.2-108.0 110.1 5.1 10.2 6.3 9 9 A K + 0 0 117 66,-3.2 2,-0.3 -2,-0.7 67,-0.1 -0.451 63.5 86.4 -85.4 63.8 4.4 13.7 7.5 10 10 A R S S- 0 0 68 -2,-1.9 2,-0.5 4,-0.2 -2,-0.1 -0.981 90.1 -93.7-162.4 145.2 7.9 15.0 6.9 11 11 A E S S+ 0 0 190 -2,-0.3 2,-0.3 260,-0.1 -2,-0.1 -0.537 74.6 127.2 -65.7 116.1 10.0 16.4 4.1 12 12 A S S S- 0 0 25 -2,-0.5 216,-0.1 -4,-0.1 259,-0.1 -0.992 76.1-107.2-165.7 164.1 11.6 13.3 2.7 13 13 A R S S+ 0 0 49 -2,-0.3 2,-0.4 214,-0.1 -1,-0.1 0.796 106.5 66.3 -67.6 -31.3 12.5 11.0 -0.1 14 14 A Y + 0 0 1 1,-0.1 -4,-0.2 23,-0.1 23,-0.1 -0.780 52.8 174.7 -95.9 135.6 10.0 8.6 1.4 15 15 A R + 0 0 122 21,-0.4 -7,-2.2 -2,-0.4 2,-0.3 0.555 68.0 38.9-110.8 -14.4 6.3 9.4 1.4 16 16 A L E +B 7 0A 17 20,-0.5 20,-3.2 -9,-0.3 2,-0.3 -0.977 56.6 178.5-139.2 147.8 5.0 6.1 2.8 17 17 A F E -BC 6 35A 0 -11,-2.4 -11,-2.9 -2,-0.3 2,-0.5 -0.988 23.6-127.0-145.1 157.0 6.0 3.5 5.4 18 18 A V E -BC 5 34A 0 16,-3.8 16,-2.4 -2,-0.3 2,-0.4 -0.919 22.1-127.1-109.6 125.4 4.5 0.2 6.8 19 19 A D E + C 0 33A 3 -15,-2.6 -16,-4.1 -2,-0.5 14,-0.2 -0.551 34.6 169.2 -65.1 119.7 4.0 -0.4 10.5 20 20 A V + 0 0 0 12,-2.1 2,-0.3 -2,-0.4 13,-0.2 0.195 35.1 112.1-121.8 14.2 5.9 -3.7 11.2 21 21 A Q S S- 0 0 3 11,-0.7 179,-0.2 1,-0.1 -19,-0.2 -0.688 77.8 -96.3 -90.7 138.7 5.8 -3.7 15.0 22 22 A S - 0 0 5 177,-2.1 3,-0.4 -2,-0.3 179,-0.1 -0.187 25.1-133.7 -50.3 142.4 3.8 -6.2 17.0 23 23 A D S S+ 0 0 76 1,-0.2 -1,-0.2 177,-0.1 178,-0.1 0.625 106.4 56.3 -75.0 -13.7 0.4 -4.8 18.1 24 24 A I S S+ 0 0 30 1,-0.1 2,-1.0 175,-0.1 -1,-0.2 0.639 89.6 79.3 -93.5 -16.7 1.1 -6.2 21.6 25 25 A I - 0 0 0 -3,-0.4 2,-0.9 174,-0.2 -1,-0.1 -0.808 68.4-171.7 -89.9 100.1 4.4 -4.3 22.0 26 26 A D + 0 0 81 -2,-1.0 5,-0.1 218,-0.1 -3,-0.1 -0.817 13.4 179.5-104.0 100.1 3.2 -0.8 22.9 27 27 A T > - 0 0 15 -2,-0.9 3,-2.8 3,-0.5 225,-0.1 -0.827 39.1-121.1 -98.4 92.6 6.0 1.7 22.9 28 28 A P T 3 S+ 0 0 62 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.057 90.2 2.4 -41.4 109.1 4.0 4.9 23.8 29 29 A G T 3 S+ 0 0 33 1,-0.2 44,-2.7 43,-0.1 2,-0.3 0.216 117.7 78.1 103.3 -14.0 4.5 7.4 21.0 30 30 A R E < - D 0 72A 45 -3,-2.8 -3,-0.5 42,-0.2 2,-0.3 -0.958 47.4-174.4-134.7 145.9 6.6 5.4 18.6 31 31 A R E - D 0 71A 34 40,-1.6 40,-2.5 -2,-0.3 2,-0.4 -0.995 27.7-123.5-135.5 142.1 6.2 2.6 16.1 32 32 A M E + D 0 70A 0 -2,-0.3 -12,-2.1 38,-0.3 -11,-0.7 -0.711 41.4 177.3 -81.7 132.6 8.9 0.7 14.1 33 33 A V E -CD 19 69A 0 36,-2.5 36,-2.5 -2,-0.4 -14,-0.2 -0.968 32.1-136.2-141.5 150.4 8.3 1.1 10.4 34 34 A I E -C 18 0A 0 -16,-2.4 -16,-3.8 -2,-0.3 31,-0.2 -0.950 31.3-130.5-107.1 127.9 9.7 0.1 7.0 35 35 A P E -C 17 0A 0 0, 0.0 29,-1.9 0, 0.0 2,-0.4 -0.323 16.9-132.7 -71.1 154.1 9.7 2.9 4.4 36 36 A L E -E 63 0B 2 -20,-3.2 -20,-0.5 27,-0.2 -21,-0.4 -0.865 17.3-168.9-109.9 146.0 8.4 2.4 0.9 37 37 A A E -E 62 0B 5 25,-2.2 25,-4.3 -2,-0.4 5,-0.1 -0.993 40.4 -92.2-130.3 143.1 10.0 3.4 -2.3 38 38 A S E > -E 61 0B 43 -2,-0.4 3,-2.8 23,-0.2 4,-0.4 -0.315 34.6-134.0 -50.1 119.6 8.5 3.4 -5.8 39 39 A A G > S+ 0 0 14 21,-2.0 3,-1.2 1,-0.3 -1,-0.2 0.766 102.9 69.2 -51.1 -26.7 9.3 -0.0 -7.1 40 40 A R G 3 S+ 0 0 96 20,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.758 85.8 68.0 -62.7 -25.7 10.4 1.8 -10.4 41 41 A L G < S+ 0 0 95 -3,-2.8 2,-0.4 2,-0.0 -1,-0.3 0.696 100.1 54.4 -71.7 -23.6 13.3 3.3 -8.6 42 42 A L S < S- 0 0 13 -3,-1.2 178,-0.0 -4,-0.4 174,-0.0 -0.922 76.1-132.5-113.8 143.9 15.0 -0.1 -8.2 43 43 A S > - 0 0 44 -2,-0.4 3,-0.8 1,-0.1 -2,-0.0 -0.236 32.9-109.2 -76.0 175.1 16.0 -2.8 -10.7 44 44 A D T 3 S+ 0 0 127 1,-0.2 4,-0.2 -2,-0.0 -1,-0.1 0.356 104.6 89.9 -94.0 8.5 15.2 -6.5 -9.9 45 45 A K T 3 S+ 0 0 76 170,-0.1 2,-0.6 2,-0.1 171,-0.4 0.687 74.4 92.2 -63.3 -17.5 18.8 -7.3 -9.3 46 46 A V S < S- 0 0 1 -3,-0.8 167,-0.1 170,-0.1 5,-0.0 -0.724 94.7-104.2 -89.6 118.1 17.7 -6.3 -5.8 47 47 A S > - 0 0 12 -2,-0.6 4,-2.1 1,-0.1 -1,-0.1 -0.034 21.2-161.9 -40.4 122.7 16.5 -9.2 -3.7 48 48 A R T 4 S+ 0 0 138 2,-0.2 -1,-0.1 -4,-0.2 15,-0.1 0.742 91.7 64.6 -75.5 -25.7 12.8 -9.5 -3.3 49 49 A E T 4 S+ 0 0 108 1,-0.2 47,-0.2 2,-0.1 -1,-0.2 0.911 116.0 28.1 -58.6 -44.5 13.4 -11.7 -0.3 50 50 A L T 4 S+ 0 0 0 1,-0.2 15,-0.4 46,-0.1 -2,-0.2 0.831 132.7 35.9 -86.6 -35.4 15.0 -8.8 1.5 51 51 A Y S < S- 0 0 0 -4,-2.1 -1,-0.2 13,-0.1 -2,-0.1 -0.677 85.0-154.0-124.8 75.1 13.1 -6.0 -0.3 52 52 A P - 0 0 2 0, 0.0 11,-2.4 0, 0.0 2,-0.7 -0.131 10.4-133.5 -54.1 134.1 9.5 -7.2 -0.9 53 53 A V E +F 62 0B 16 9,-0.2 2,-0.3 -5,-0.1 9,-0.2 -0.850 33.0 176.7 -87.6 116.5 7.5 -5.7 -3.8 54 54 A V E -F 61 0B 0 7,-2.0 7,-3.1 -2,-0.7 2,-0.4 -0.819 19.6-132.3-114.4 157.4 4.0 -4.8 -2.5 55 55 A H E -F 60 0B 100 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.909 11.8-166.2-113.3 140.1 1.1 -3.1 -4.3 56 56 A I E > S-F 59 0B 30 3,-2.4 3,-2.2 -2,-0.4 2,-0.1 -0.975 78.5 -48.7-115.9 112.7 -1.1 -0.2 -3.3 57 57 A G T 3 S- 0 0 65 -2,-0.5 24,-0.0 1,-0.3 0, 0.0 -0.451 123.4 -24.0 53.5-128.2 -3.9 -0.3 -5.8 58 58 A D T 3 S+ 0 0 149 -2,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.456 118.2 97.0 -91.6 0.3 -2.2 -0.6 -9.2 59 59 A E E < - 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0 0 14 -4,-1.5 2,-0.5 -5,-0.4 43,-0.2 -0.701 26.4 -93.4 151.3 155.6 17.9 9.7 1.4 229 64 C S > - 0 0 8 41,-1.3 4,-1.4 -2,-0.2 5,-0.1 -0.862 19.8-158.5-100.0 128.1 18.1 7.5 4.5 230 65 C F T 4 S+ 0 0 0 -2,-0.5 41,-1.2 40,-0.4 -1,-0.1 0.852 93.9 54.7 -70.4 -37.3 15.0 7.0 6.5 231 66 C A E >4 S+M 270 0E 0 38,-0.3 3,-1.7 39,-0.3 4,-0.4 0.912 104.2 56.0 -63.2 -42.6 16.9 5.9 9.6 232 67 C D E >4 S+M 269 0E 61 37,-3.0 38,-3.6 1,-0.3 3,-0.8 0.918 104.8 49.8 -55.5 -49.8 18.9 9.1 9.5 233 68 C E T 3< S+ 0 0 68 -4,-1.4 37,-0.4 1,-0.2 -1,-0.3 0.415 121.1 40.1 -68.7 6.2 15.9 11.4 9.6 234 69 C N T < S+ 0 0 6 -3,-1.7 2,-0.7 31,-0.2 33,-0.5 0.310 72.4 109.4-148.1 10.1 14.7 9.4 12.5 235 70 C R E < -N 266 0F 4 31,-1.1 2,-1.2 -3,-0.8 31,-1.2 -0.847 45.6-158.8-105.1 108.7 17.1 8.1 15.3 236 71 C D E N 265 0F 15 30,-0.8 28,-0.4 -2,-0.7 29,-0.2 0.006 360.0 360.0 -80.7 31.8 16.6 10.0 18.6 237 72 C W 0 0 0 -2,-1.2 27,-0.1 27,-0.6 -123,-0.1 -0.970 360.0 360.0-158.3 360.0 20.0 9.3 20.0 238 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 239 40 D R > 0 0 107 0, 0.0 4,-1.8 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -41.5 -2.2 -14.1 27.0 240 41 D A H > + 0 0 55 2,-0.2 4,-1.1 3,-0.1 5,-0.1 0.800 360.0 46.6 -71.4 -32.2 -0.9 -11.7 24.4 241 42 D E H > S+ 0 0 74 2,-0.2 4,-2.6 1,-0.2 3,-0.2 0.931 110.2 52.5 -70.5 -47.4 -3.4 -9.4 26.1 242 43 D R H > S+ 0 0 109 1,-0.2 4,-3.1 2,-0.2 -2,-0.2 0.853 107.3 51.5 -56.1 -39.1 -2.1 -10.4 29.5 243 44 D W H X S+ 0 0 55 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.866 111.4 48.3 -67.9 -34.6 1.5 -9.6 28.5 244 45 D K H X S+ 0 0 73 -4,-1.1 4,-1.0 -3,-0.2 -2,-0.2 0.874 115.6 43.2 -72.2 -39.6 0.4 -6.2 27.2 245 46 D A H < S+ 0 0 75 -4,-2.6 4,-0.4 2,-0.2 3,-0.4 0.891 115.0 50.4 -69.5 -42.9 -1.5 -5.5 30.5 246 47 D E H >< S+ 0 0 78 -4,-3.1 3,-0.5 -5,-0.2 4,-0.4 0.926 115.1 43.9 -61.5 -39.7 1.3 -6.9 32.5 247 48 D N H 3X S+ 0 0 15 -4,-2.2 4,-2.3 1,-0.2 5,-0.2 0.548 81.5 98.7 -86.6 -14.1 3.8 -4.7 30.7 248 49 D Q H 3X S+ 0 0 59 -4,-1.0 4,-1.1 -3,-0.4 -1,-0.2 0.802 86.6 47.6 -44.7 -39.1 2.0 -1.4 30.6 249 50 D E H <> S+ 0 0 63 -3,-0.5 4,-1.1 -4,-0.4 -1,-0.2 0.960 114.6 45.3 -71.5 -46.6 3.8 -0.1 33.6 250 51 D G H > S+ 0 0 1 -103,-0.4 4,-1.1 -4,-0.4 -2,-0.2 0.824 108.1 56.6 -61.2 -36.4 7.2 -1.1 32.2 251 52 D M H X S+ 0 0 9 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.849 104.7 51.6 -68.2 -35.3 6.6 0.2 28.7 252 53 D A H X S+ 0 0 32 -4,-1.1 4,-3.2 -5,-0.2 -1,-0.2 0.866 104.1 58.7 -70.0 -32.5 5.8 3.7 29.8 253 54 D E H X S+ 0 0 33 -4,-1.1 4,-2.9 2,-0.2 -1,-0.2 0.818 107.5 44.7 -70.1 -33.4 9.0 3.9 31.9 254 55 D V H X S+ 0 0 4 -4,-1.1 4,-3.3 2,-0.2 5,-0.2 0.901 113.2 52.6 -70.3 -43.9 11.2 3.2 28.9 255 56 D A H X S+ 0 0 25 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.925 115.4 40.9 -53.3 -49.1 9.1 5.7 26.9 256 57 D R H X S+ 0 0 146 -4,-3.2 4,-2.6 2,-0.2 5,-0.3 0.958 114.6 50.1 -65.8 -53.1 9.7 8.2 29.7 257 58 D F H X S+ 0 0 24 -4,-2.9 4,-2.5 1,-0.2 5,-0.5 0.881 116.0 44.7 -52.7 -38.9 13.4 7.3 30.1 258 59 D I H X S+ 0 0 14 -4,-3.3 4,-0.7 3,-0.2 -1,-0.2 0.826 111.6 51.0 -75.8 -33.2 13.8 7.7 26.4 259 60 D E H < S+ 0 0 86 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.813 120.3 36.7 -73.8 -30.5 11.8 10.9 26.1 260 61 D M H < S+ 0 0 144 -4,-2.6 -2,-0.2 -5,-0.1 -3,-0.2 0.944 128.5 32.0 -83.6 -61.7 13.9 12.4 28.9 261 62 D N H < S- 0 0 42 -4,-2.5 -146,-0.2 -5,-0.3 -3,-0.2 0.992 120.3-101.0 -56.2 -64.3 17.3 10.9 28.1 262 63 D G < - 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