==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 22-JUL-08 3DWP . COMPND 2 MOLECULE: SUBTILASE CYTOTOXIN, SUBUNIT B; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR E.BYRES,A.W.PATON,J.C.PATON,J.C.LOFLING,D.F.SMITH, . 586 5 10 10 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22927.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 380 64.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 199 34.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.7 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 . 32 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 14.0 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 5 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 10 4 4 2 0 5 5 0 4 1 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 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 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 E 0 0 73 0, 0.0 259,-2.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 160.6 -46.0 43.2 22.3 2 2 A W B > -A 259 0A 8 257,-0.2 3,-2.1 258,-0.1 257,-0.2 -0.970 360.0-125.1-156.0 137.4 -47.8 42.9 19.0 3 3 A T T 3 S+ 0 0 0 255,-2.2 256,-0.1 -2,-0.3 75,-0.1 0.838 115.2 53.3 -43.2 -39.3 -46.9 42.2 15.4 4 4 A G T 3 S+ 0 0 11 254,-0.2 111,-0.3 110,-0.1 -1,-0.3 0.360 78.0 133.8 -88.4 6.5 -48.8 45.4 14.6 5 5 A D S < S- 0 0 40 -3,-2.1 2,-1.9 1,-0.1 110,-0.2 -0.172 73.6-103.8 -50.4 146.7 -46.9 47.6 17.1 6 6 A A S S+ 0 0 77 108,-0.2 2,-0.3 110,-0.0 -1,-0.1 -0.562 85.7 105.3 -78.6 81.1 -45.8 50.9 15.6 7 7 A R S S- 0 0 113 -2,-1.9 2,-0.3 109,-0.2 109,-0.0 -0.887 72.1 -38.0-147.6 164.7 -42.1 49.8 15.2 8 8 A D S S+ 0 0 61 -2,-0.3 107,-0.2 107,-0.2 69,-0.0 -0.622 83.1 73.1 -66.1 136.3 -39.6 48.7 12.5 9 9 A G + 0 0 4 105,-0.4 69,-2.5 -2,-0.3 2,-0.3 0.692 24.2 89.7-161.3-167.1 -40.7 47.1 10.4 10 10 A M E -B 77 0A 38 67,-0.2 2,-0.5 104,-0.1 67,-0.2 -0.989 20.1-156.7-152.1 143.2 -42.4 45.4 7.5 11 11 A F E -B 76 0A 51 65,-2.2 65,-3.1 -2,-0.3 3,-0.4 -0.997 21.8-157.1-119.8 121.1 -41.6 44.7 3.8 12 12 A S E + 0 0 14 -2,-0.5 63,-0.2 63,-0.2 94,-0.1 -0.685 67.3 26.4 -97.4 152.9 -44.7 44.2 1.6 13 13 A G E S+ 0 0 9 -2,-0.3 24,-0.5 92,-0.2 2,-0.4 0.804 80.8 155.8 66.7 34.7 -44.9 42.3 -1.7 14 14 A V E -BC 74 36A 0 60,-2.7 60,-3.0 -3,-0.4 2,-0.6 -0.765 36.3-148.3 -93.5 131.3 -42.0 40.0 -1.0 15 15 A V E -BC 73 35A 52 20,-1.9 20,-1.4 -2,-0.4 2,-0.7 -0.904 23.7-127.2 -94.3 123.0 -41.5 36.6 -2.6 16 16 A I E + C 0 34A 3 -2,-0.6 18,-0.3 56,-0.5 55,-0.1 -0.619 40.0 164.7 -71.9 111.6 -39.8 34.2 -0.2 17 17 A T E + 0 0 62 16,-1.8 2,-0.3 -2,-0.7 17,-0.2 0.632 54.0 43.8-105.4 -21.5 -36.8 32.8 -2.3 18 18 A Q E - C 0 33A 30 15,-1.8 15,-1.4 565,-0.0 2,-0.3 -0.952 57.3-171.5-133.2 148.6 -34.5 31.2 0.3 19 19 A F E + C 0 32A 1 -2,-0.3 557,-2.6 13,-0.2 2,-0.4 -0.998 4.5 177.5-144.5 135.7 -35.0 29.0 3.3 20 20 A H E -DC 575 31A 0 11,-2.3 11,-3.0 -2,-0.3 2,-0.4 -0.999 4.7-173.5-140.8 130.9 -32.7 27.8 6.0 21 21 A T E +DC 574 30A 1 553,-2.8 553,-2.4 -2,-0.4 2,-0.3 -0.972 23.2 133.9-119.7 142.4 -33.2 25.6 9.1 22 22 A G E -DC 573 29A 2 7,-2.2 7,-2.3 -2,-0.4 2,-0.4 -0.874 43.5 -95.8-156.5-161.7 -30.7 24.9 11.8 23 23 A Q E + C 0 28A 0 549,-0.5 454,-2.4 -2,-0.3 2,-0.3 -0.986 26.3 173.7-132.4 141.6 -30.0 24.7 15.5 24 24 A I E > S-EC 476 27A 10 3,-2.6 3,-1.6 -2,-0.4 452,-0.2 -0.959 72.2 -12.0-142.1 131.2 -28.5 27.1 18.1 25 25 A D T 3 S- 0 0 111 450,-2.2 451,-0.1 -2,-0.3 -1,-0.0 0.877 128.0 -50.8 48.0 51.0 -28.3 26.6 21.9 26 26 A N T 3 S+ 0 0 82 500,-0.2 -1,-0.3 1,-0.2 450,-0.1 0.646 118.9 106.9 67.3 18.5 -30.6 23.6 22.0 27 27 A K E < -C 24 0A 66 -3,-1.6 -3,-2.6 503,-0.0 -1,-0.2 -0.996 65.9-132.2-129.1 127.5 -33.3 25.4 19.9 28 28 A P E -C 23 0A 4 0, 0.0 20,-2.6 0, 0.0 2,-0.3 -0.465 31.2-179.3 -65.8 147.9 -34.3 24.8 16.3 29 29 A Y E -CF 22 47A 0 -7,-2.3 -7,-2.2 18,-0.2 2,-0.3 -0.938 14.4-155.6-139.8 162.3 -34.6 28.0 14.2 30 30 A F E -CF 21 46A 0 16,-2.3 16,-2.4 -2,-0.3 2,-0.3 -0.978 4.4-161.5-134.8 154.5 -35.4 28.9 10.6 31 31 A a E -CF 20 45A 0 -11,-3.0 -11,-2.3 -2,-0.3 2,-0.3 -0.976 2.5-165.5-128.6 150.6 -34.6 31.8 8.4 32 32 A I E -CF 19 44A 3 12,-2.0 12,-1.6 -2,-0.3 2,-0.4 -0.912 2.7-162.2-126.6 152.9 -36.2 33.2 5.2 33 33 A E E +CF 18 43A 8 -15,-1.4 -15,-1.8 -2,-0.3 -16,-1.8 -0.983 14.9 175.7-129.4 144.6 -34.9 35.7 2.6 34 34 A G E -CF 16 42A 2 8,-1.8 8,-2.1 -2,-0.4 2,-0.4 -0.996 17.4-146.4-146.8 151.4 -37.1 37.4 0.1 35 35 A K E -CF 15 41A 98 -20,-1.4 -20,-1.9 -2,-0.3 6,-0.2 -0.928 12.0-138.9-115.8 141.6 -36.9 40.1 -2.6 36 36 A Q E > -C 14 0A 45 4,-1.8 3,-2.8 -2,-0.4 -22,-0.1 -0.507 39.5-100.2 -77.3 160.7 -39.4 42.7 -3.7 37 37 A S T 3 S+ 0 0 122 -24,-0.5 -1,-0.1 1,-0.3 -23,-0.1 0.890 127.6 62.2 -42.5 -46.3 -39.9 43.4 -7.4 38 38 A A T 3 S- 0 0 80 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.432 117.0-117.4 -60.8 -4.1 -37.6 46.5 -6.6 39 39 A G < + 0 0 43 -3,-2.8 2,-0.2 1,-0.3 -2,-0.1 0.293 65.8 145.5 80.0 -13.3 -34.8 44.0 -5.7 40 40 A S - 0 0 62 -5,-0.1 -4,-1.8 1,-0.1 -1,-0.3 -0.450 39.9-143.4 -53.6 122.1 -34.7 45.2 -2.0 41 41 A S E -F 35 0A 56 -2,-0.2 2,-0.4 -6,-0.2 -6,-0.2 -0.644 18.0-170.6-101.2 147.3 -33.9 42.2 0.2 42 42 A I E -F 34 0A 10 -8,-2.1 -8,-1.8 -2,-0.3 2,-0.4 -0.991 2.1-173.6-139.5 129.3 -35.1 41.1 3.6 43 43 A S E +F 33 0A 27 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.935 11.1 165.7-116.0 147.4 -34.0 38.3 6.0 44 44 A A E -F 32 0A 1 -12,-1.6 -12,-2.0 -2,-0.4 2,-0.3 -0.954 17.0-151.9-160.8 142.0 -35.6 37.3 9.3 45 45 A a E -Fg 31 96A 0 50,-2.6 52,-2.5 -2,-0.3 2,-0.4 -0.862 2.2-155.4-118.4 147.6 -35.3 34.3 11.6 46 46 A S E -F 30 0A 2 -16,-2.4 -16,-2.3 -2,-0.3 2,-0.4 -0.973 12.5-160.5-117.7 139.1 -37.7 32.7 14.0 47 47 A M E > -F 29 0A 22 -2,-0.4 3,-1.3 -18,-0.2 10,-0.3 -0.975 22.3-113.9-123.6 133.5 -36.4 30.6 17.0 48 48 A K T 3 S- 0 0 77 -20,-2.6 7,-0.1 -2,-0.4 6,-0.1 -0.447 96.0 -3.6 -66.6 131.6 -38.3 28.0 19.0 49 49 A N T 3 S+ 0 0 109 5,-1.0 -1,-0.3 -2,-0.2 6,-0.1 0.673 94.2 159.7 63.5 19.3 -39.1 28.9 22.6 50 50 A S < - 0 0 26 -3,-1.3 4,-0.4 3,-0.0 5,-0.2 -0.062 51.6 -93.1 -66.3 173.8 -37.1 32.2 22.3 51 51 A S S S- 0 0 116 2,-0.1 4,-0.2 3,-0.1 -2,-0.0 0.962 103.9 -2.7 -54.1 -82.9 -37.6 35.1 24.7 52 52 A V S S+ 0 0 66 1,-0.1 3,-0.4 2,-0.1 209,-0.1 0.948 140.7 30.4 -82.9 -51.4 -40.2 37.4 23.1 53 53 A W S > S+ 0 0 6 1,-0.2 3,-1.3 2,-0.1 4,-0.2 0.309 87.8 100.5 -97.0 8.6 -41.2 36.0 19.6 54 54 A G G > + 0 0 5 -4,-0.4 3,-1.1 1,-0.3 -5,-1.0 0.726 67.7 70.1 -71.5 -23.1 -40.7 32.2 20.3 55 55 A A G 3 S+ 0 0 33 -3,-0.4 -1,-0.3 1,-0.2 4,-0.2 0.700 99.4 52.3 -63.1 -19.8 -44.4 31.4 20.9 56 56 A S G <> S+ 0 0 1 -3,-1.3 4,-2.8 -9,-0.2 3,-0.3 0.510 77.0 101.4 -95.4 -10.4 -44.8 32.0 17.1 57 57 A F H <> S+ 0 0 8 -3,-1.1 4,-2.7 -10,-0.3 5,-0.2 0.856 83.0 46.7 -40.8 -52.1 -42.1 29.7 15.8 58 58 A S H > S+ 0 0 70 -4,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.869 116.0 42.3 -67.0 -45.5 -44.5 26.9 14.9 59 59 A T H > S+ 0 0 8 -3,-0.3 4,-2.7 -4,-0.2 -1,-0.2 0.889 116.6 48.2 -68.7 -43.1 -47.1 29.0 13.0 60 60 A L H X S+ 0 0 1 -4,-2.8 4,-3.1 2,-0.2 5,-0.2 0.886 110.8 50.7 -67.4 -39.1 -44.5 31.1 11.3 61 61 A Y H X S+ 0 0 11 -4,-2.7 4,-2.3 -5,-0.3 5,-0.2 0.953 113.7 45.8 -60.3 -52.7 -42.5 28.0 10.2 62 62 A N H X S+ 0 0 66 -4,-1.9 4,-1.9 -5,-0.2 -2,-0.2 0.933 117.9 42.6 -50.7 -54.5 -45.6 26.5 8.8 63 63 A Q H X S+ 0 0 1 -4,-2.7 4,-2.8 2,-0.2 -2,-0.2 0.874 113.8 51.0 -65.5 -44.5 -46.7 29.7 7.0 64 64 A A H X S+ 0 0 0 -4,-3.1 4,-2.5 2,-0.2 -1,-0.2 0.889 112.1 45.9 -60.5 -43.8 -43.2 30.6 5.7 65 65 A L H X S+ 0 0 23 -4,-2.3 4,-1.7 -5,-0.2 -1,-0.2 0.875 112.6 52.4 -65.7 -40.8 -42.7 27.1 4.1 66 66 A Y H X S+ 0 0 40 -4,-1.9 4,-2.1 -5,-0.2 -2,-0.2 0.950 113.3 43.0 -55.6 -55.4 -46.3 27.4 2.7 67 67 A F H X S+ 0 0 0 -4,-2.8 4,-1.9 1,-0.2 5,-0.5 0.827 110.3 55.3 -62.2 -36.7 -45.5 30.8 1.2 68 68 A Y H < S+ 0 0 40 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.883 110.8 49.0 -60.7 -36.9 -42.0 29.6 -0.1 69 69 A T H < S+ 0 0 80 -4,-1.7 -2,-0.2 -3,-0.2 -1,-0.2 0.909 113.4 41.7 -71.0 -50.2 -44.0 26.8 -1.8 70 70 A T H < S- 0 0 67 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.781 94.7-140.5 -70.7 -27.3 -46.7 28.9 -3.6 71 71 A G < + 0 0 36 -4,-1.9 -3,-0.1 1,-0.2 -4,-0.1 0.645 46.9 154.0 75.4 16.3 -44.2 31.6 -4.6 72 72 A Q - 0 0 36 -5,-0.5 -56,-0.5 1,-0.1 2,-0.3 -0.433 51.9-104.1 -82.2 149.8 -46.8 34.3 -3.8 73 73 A P E +B 15 0A 63 0, 0.0 30,-1.0 0, 0.0 2,-0.3 -0.618 51.5 171.7 -76.2 130.7 -45.9 37.8 -2.7 74 74 A V E -BH 14 102A 0 -60,-3.0 -60,-2.7 -2,-0.3 2,-0.5 -0.821 35.6-101.8-136.7 166.8 -46.3 38.3 1.0 75 75 A R E - H 0 101A 8 26,-3.5 26,-1.2 -2,-0.3 2,-0.7 -0.864 27.2-153.5 -97.0 129.8 -45.7 40.8 3.8 76 76 A I E -BH 11 100A 2 -65,-3.1 -65,-2.2 -2,-0.5 2,-0.5 -0.905 7.3-162.8 -99.8 116.1 -42.7 40.1 6.1 77 77 A Y E +BH 10 99A 0 22,-2.0 21,-2.6 -2,-0.7 22,-1.0 -0.848 21.6 168.5 -93.7 133.6 -43.1 41.6 9.5 78 78 A Y E - H 0 97A 33 -69,-2.5 19,-0.2 -2,-0.5 17,-0.1 -0.958 35.5-143.7-143.6 158.8 -39.8 41.8 11.5 79 79 A E E > - H 0 96A 26 17,-2.1 17,-2.4 -2,-0.3 3,-0.7 -0.965 28.2-141.8-121.7 113.2 -38.1 43.2 14.5 80 80 A P T 3 S+ 0 0 52 0, 0.0 15,-0.1 0, 0.0 -72,-0.1 -0.259 76.9 29.0 -67.9 157.3 -34.5 44.3 14.0 81 81 A G T 3 S+ 0 0 53 2,-0.1 14,-0.2 1,-0.1 8,-0.0 0.644 80.5 118.1 73.2 19.9 -31.7 43.8 16.6 82 82 A V < + 0 0 40 12,-1.9 2,-0.3 -3,-0.7 13,-0.2 0.942 60.6 60.1 -84.0 -50.8 -33.2 40.7 18.3 83 83 A W + 0 0 28 11,-2.1 -2,-0.1 1,-0.1 13,-0.0 -0.619 59.5 174.3 -83.0 138.7 -30.6 38.0 17.6 84 84 A T + 0 0 115 -2,-0.3 -1,-0.1 5,-0.0 10,-0.1 0.571 35.8 115.1-128.0 -16.6 -27.3 38.9 19.2 85 85 A Y >> - 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0 0 2 0, 0.0 2,-0.4 0, 0.0 -107,-0.1 -0.132 57.6-116.6 -70.6 159.7 -24.0 30.3 7.4 587 113 E D - 0 0 81 -109,-0.2 2,-0.6 2,-0.1 -496,-0.0 -0.755 14.1-153.3 -81.7 145.1 -21.0 28.3 6.3 588 114 E R + 0 0 3 -2,-0.4 -105,-0.5 -108,-0.1 2,-0.4 -0.922 41.0 150.7-114.0 99.3 -20.1 25.4 8.5 589 115 E K 0 0 130 -2,-0.6 -107,-0.2 -111,-0.2 -2,-0.1 -0.997 360.0 360.0-142.3 124.9 -16.4 25.3 7.6 590 116 E K 0 0 180 -2,-0.4 -109,-0.1 -110,-0.1 -1,-0.1 0.514 360.0 360.0 -74.3 360.0 -13.4 24.2 9.7