==== 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 05-JUN-09 3HPW . COMPND 2 MOLECULE: CYTOTOXIC PROTEIN CCDB; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR N.DE JONGE,R.LORIS,A.GARCIA-PINO,L.BUTS . 234 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10897.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 67.9 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 . 59 25.2 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 0.9 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 . 22 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 19.2 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 0 0 0 0 0 2 0 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 0 5 7 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 . 0 1 0 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 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 96 0, 0.0 3,-1.9 0, 0.0 18,-0.3 0.000 360.0 360.0 360.0 140.3 6.3 3.8 -20.8 2 2 A Q T 3 + 0 0 28 1,-0.3 18,-0.2 19,-0.2 82,-0.1 -0.168 360.0 4.0 -57.7 134.0 4.0 6.5 -22.3 3 3 A F T 3 S+ 0 0 21 16,-3.2 80,-3.1 1,-0.3 -1,-0.3 0.273 95.8 126.4 74.8 -3.9 3.8 6.6 -26.1 4 4 A K E < -A 82 0A 30 -3,-1.9 15,-2.8 78,-0.2 2,-0.4 -0.556 56.4-133.4 -77.6 148.2 6.0 3.5 -26.6 5 5 A V E -AB 81 18A 0 76,-2.8 75,-2.9 13,-0.2 76,-1.2 -0.893 27.0-175.8-105.9 132.0 4.5 0.7 -28.8 6 6 A Y E -AB 79 17A 30 11,-2.7 11,-2.1 -2,-0.4 73,-0.2 -0.885 26.3-112.3-127.1 152.8 4.8 -2.9 -27.5 7 7 A T E - B 0 16A 41 71,-1.6 70,-3.2 -2,-0.3 2,-0.5 -0.464 32.0-123.9 -76.5 160.2 4.0 -6.3 -28.8 8 8 A Y E -A 76 0A 10 7,-1.6 2,-1.3 68,-0.2 68,-0.2 -0.933 8.4-148.4-113.4 118.9 1.2 -8.2 -27.0 9 9 A K S S+ 0 0 133 66,-2.8 2,-0.3 -2,-0.5 67,-0.1 -0.274 71.4 76.4 -89.3 53.8 2.1 -11.7 -25.7 10 10 A R S S- 0 0 67 -2,-1.3 2,-0.3 65,-0.1 -2,-0.1 -0.979 90.0 -98.2-152.4 148.5 -1.3 -13.3 -26.2 11 11 A E + 0 0 194 -2,-0.3 2,-0.3 225,-0.1 4,-0.1 -0.591 66.8 132.8 -67.7 132.7 -3.2 -14.6 -29.2 12 12 A S S S- 0 0 24 -2,-0.3 224,-0.1 224,-0.1 -4,-0.1 -0.974 72.4-104.1-171.7 159.0 -5.6 -11.8 -30.3 13 13 A R S S+ 0 0 139 -2,-0.3 2,-0.4 2,-0.0 -1,-0.1 0.760 110.1 67.3 -63.8 -25.6 -6.9 -9.8 -33.3 14 14 A Y + 0 0 20 1,-0.1 23,-0.1 23,-0.1 3,-0.1 -0.844 56.2 172.6-100.4 136.8 -4.6 -7.0 -31.9 15 15 A R + 0 0 124 21,-0.6 -7,-1.6 -2,-0.4 2,-0.3 0.581 64.1 34.6-117.6 -20.9 -0.8 -7.6 -32.0 16 16 A L E -BC 7 36A 22 20,-0.5 20,-2.4 -9,-0.2 2,-0.3 -0.958 60.4-174.5-133.4 154.0 0.6 -4.2 -31.0 17 17 A F E -BC 6 35A 1 -11,-2.1 -11,-2.7 -2,-0.3 2,-0.5 -0.989 21.4-129.3-147.5 154.4 -0.5 -1.5 -28.6 18 18 A V E -BC 5 34A 0 16,-2.9 16,-2.4 -2,-0.3 2,-0.3 -0.904 25.1-127.2-102.6 126.0 0.6 2.0 -27.6 19 19 A D E + C 0 33A 2 -15,-2.8 -16,-3.2 -2,-0.5 14,-0.3 -0.583 32.3 172.3 -66.6 127.3 1.1 2.7 -23.8 20 20 A V + 0 0 0 12,-2.4 2,-0.2 -2,-0.3 13,-0.2 0.329 36.5 111.6-123.2 6.8 -1.0 5.9 -23.1 21 21 A Q S S- 0 0 3 11,-0.9 179,-0.2 1,-0.1 -19,-0.2 -0.539 76.8 -98.4 -81.8 145.7 -0.8 6.1 -19.3 22 22 A S > - 0 0 5 177,-2.5 3,-0.7 -2,-0.2 179,-0.1 -0.294 21.3-134.2 -59.3 145.4 1.2 8.9 -17.6 23 23 A D T 3 S+ 0 0 86 1,-0.2 -1,-0.1 177,-0.1 178,-0.1 0.614 106.9 58.6 -75.6 -10.2 4.8 8.0 -16.6 24 24 A I T 3 S+ 0 0 40 1,-0.1 2,-0.8 175,-0.1 -1,-0.2 0.604 91.8 75.7 -91.6 -11.2 4.1 9.8 -13.2 25 25 A I < - 0 0 0 -3,-0.7 2,-0.8 174,-0.2 -1,-0.1 -0.861 69.7-171.8-101.0 98.2 1.2 7.4 -12.5 26 26 A D + 0 0 97 -2,-0.8 5,-0.1 183,-0.1 -3,-0.1 -0.854 12.5 178.2-102.9 108.4 2.8 4.1 -11.5 27 27 A T > - 0 0 17 -2,-0.8 3,-2.4 3,-0.4 190,-0.1 -0.883 35.2-127.9-104.7 94.6 0.4 1.2 -11.2 28 28 A P T 3 S+ 0 0 59 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.177 86.9 8.1 -54.0 127.0 2.7 -1.6 -10.3 29 29 A G T 3 S+ 0 0 37 1,-0.1 44,-2.4 43,-0.1 45,-0.3 0.407 119.3 67.1 89.7 -2.0 2.2 -4.5 -12.7 30 30 A R E < - D 0 72A 35 -3,-2.4 -3,-0.4 42,-0.3 2,-0.3 -0.982 50.9-169.1-145.6 156.3 -0.3 -2.9 -15.1 31 31 A R E - D 0 71A 27 40,-2.0 40,-2.2 -2,-0.3 2,-0.4 -0.990 26.6-121.4-144.8 146.0 -0.5 -0.2 -17.9 32 32 A M E + D 0 70A 0 -2,-0.3 -12,-2.4 38,-0.3 -11,-0.9 -0.713 44.0 172.4 -80.2 128.1 -3.3 1.4 -19.8 33 33 A V E -CD 19 69A 0 36,-2.6 36,-2.4 -2,-0.4 -14,-0.2 -0.884 31.6-138.2-137.7 160.9 -2.8 0.9 -23.5 34 34 A I E -C 18 0A 0 -16,-2.4 -16,-2.9 -2,-0.3 34,-0.1 -0.987 28.2-129.3-121.1 122.4 -4.6 1.4 -26.9 35 35 A P E -C 17 0A 0 0, 0.0 29,-2.7 0, 0.0 2,-0.3 -0.310 16.6-137.3 -69.6 153.5 -4.3 -1.4 -29.5 36 36 A L E -CE 16 63A 3 -20,-2.4 -21,-0.6 27,-0.2 -20,-0.5 -0.855 13.6-166.1-107.5 145.9 -3.3 -0.8 -33.1 37 37 A A E - E 0 62A 13 25,-2.1 25,-3.4 -2,-0.3 5,-0.1 -0.964 40.9 -89.2-124.3 148.0 -4.8 -2.2 -36.3 38 38 A S E > - E 0 61A 42 -2,-0.4 3,-2.0 23,-0.2 23,-0.3 -0.345 38.8-131.6 -55.1 129.9 -3.3 -2.2 -39.8 39 39 A A G > S+ 0 0 17 21,-2.1 3,-1.9 1,-0.3 22,-0.2 0.807 101.0 65.9 -62.0 -31.8 -4.5 1.1 -41.3 40 40 A R G 3 S+ 0 0 108 20,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.654 89.4 70.3 -64.6 -13.5 -5.6 -0.4 -44.6 41 41 A L G < S+ 0 0 130 -3,-2.0 2,-0.4 2,-0.1 -1,-0.3 0.550 91.5 67.9 -81.5 -8.9 -8.3 -2.3 -42.6 42 42 A L S < S- 0 0 39 -3,-1.9 2,-0.1 -4,-0.2 -5,-0.0 -0.921 80.7-126.6-114.4 140.0 -10.3 0.9 -41.9 43 43 A S > - 0 0 72 -2,-0.4 3,-1.3 1,-0.1 -2,-0.1 -0.311 28.3-106.3 -77.9 166.7 -12.2 3.0 -44.5 44 44 A D T 3 S+ 0 0 145 1,-0.3 4,-0.1 -2,-0.1 -1,-0.1 0.537 111.8 70.8 -73.5 -7.6 -11.7 6.7 -45.0 45 45 A K T 3 S+ 0 0 136 2,-0.1 2,-0.3 3,-0.0 -1,-0.3 0.770 75.1 99.9 -75.6 -25.0 -14.9 7.7 -43.4 46 46 A V S < S- 0 0 44 -3,-1.3 -4,-0.0 1,-0.1 5,-0.0 -0.477 87.6-108.8 -68.5 119.8 -13.5 6.7 -40.0 47 47 A S > - 0 0 55 -2,-0.3 4,-1.9 1,-0.2 -1,-0.1 -0.233 18.3-157.0 -51.8 126.8 -12.4 9.8 -38.2 48 48 A R T 4 S+ 0 0 150 2,-0.2 -1,-0.2 1,-0.2 5,-0.1 0.587 93.3 65.9 -77.5 -10.5 -8.7 10.3 -37.9 49 49 A E T 4 S+ 0 0 115 2,-0.1 -1,-0.2 1,-0.1 47,-0.2 0.947 114.5 26.4 -72.7 -48.3 -9.5 12.6 -34.9 50 50 A L T 4 S+ 0 0 18 1,-0.2 15,-0.4 46,-0.1 -2,-0.2 0.806 136.8 33.9 -80.0 -31.2 -10.8 9.7 -32.8 51 51 A Y S < S- 0 0 41 -4,-1.9 -1,-0.2 13,-0.1 -2,-0.1 -0.704 85.6-159.8-126.7 77.5 -8.7 7.0 -34.6 52 52 A P - 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