==== 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 3DWQ . 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 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22890.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 386 65.9 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 . 198 33.8 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 . 34 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 7.2 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 . 1 0.2 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 5 3 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 71 0, 0.0 259,-1.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 157.7 51.5 -43.0 4.4 2 2 A W B > -A 259 0A 7 257,-0.2 3,-2.2 1,-0.1 257,-0.2 -0.953 360.0-126.1-157.2 139.5 49.6 -42.8 7.7 3 3 A T T 3 S+ 0 0 0 255,-1.9 75,-0.1 -2,-0.3 256,-0.1 0.834 114.7 52.1 -45.3 -39.5 50.3 -42.1 11.4 4 4 A G T 3 S+ 0 0 12 254,-0.2 -1,-0.3 110,-0.1 109,-0.2 0.131 79.2 137.0 -92.3 19.8 48.5 -45.4 12.1 5 5 A D S < S- 0 0 38 -3,-2.2 2,-2.5 1,-0.1 110,-0.2 -0.347 71.7-103.7 -60.8 146.7 50.4 -47.6 9.6 6 6 A A S S+ 0 0 85 108,-0.2 2,-0.3 110,-0.0 -1,-0.1 -0.425 87.8 100.6 -74.7 70.6 51.4 -51.0 11.0 7 7 A R S S- 0 0 114 -2,-2.5 2,-0.3 109,-0.2 72,-0.0 -0.851 73.3 -34.6-142.8 169.5 55.0 -49.9 11.5 8 8 A D S S+ 0 0 65 -2,-0.3 107,-0.2 107,-0.2 -3,-0.1 -0.637 81.0 76.7 -67.3 131.3 57.5 -48.7 14.2 9 9 A G + 0 0 3 105,-0.5 69,-2.5 -2,-0.3 2,-0.3 0.682 23.1 87.0-170.6-175.5 56.5 -47.1 16.3 10 10 A M E -B 77 0A 39 67,-0.2 2,-0.5 104,-0.1 67,-0.2 -0.998 19.1-156.2-143.9 147.7 54.9 -45.5 19.3 11 11 A F E -B 76 0A 45 65,-2.3 65,-2.9 -2,-0.3 3,-0.3 -0.996 22.9-158.2-119.7 123.0 55.7 -44.7 22.9 12 12 A S E + 0 0 15 -2,-0.5 63,-0.2 63,-0.2 94,-0.1 -0.702 66.5 27.4-103.3 153.6 52.6 -44.2 25.2 13 13 A G E S+ 0 0 10 -2,-0.3 24,-0.5 92,-0.2 2,-0.4 0.854 82.2 161.3 67.8 37.9 52.3 -42.4 28.5 14 14 A V E -B 74 0A 0 60,-3.6 60,-3.4 -3,-0.3 2,-0.6 -0.776 34.0-151.0 -97.1 128.3 55.1 -40.0 27.6 15 15 A V E -BC 73 35A 52 20,-1.7 20,-1.8 -2,-0.4 2,-0.8 -0.887 23.2-128.9 -92.3 122.0 55.6 -36.7 29.4 16 16 A I E + C 0 34A 3 -2,-0.6 18,-0.3 56,-0.5 55,-0.1 -0.629 40.0 164.2 -73.0 110.4 57.3 -34.2 27.0 17 17 A T E + 0 0 61 16,-2.2 2,-0.3 -2,-0.8 17,-0.2 0.652 53.1 43.3-105.9 -23.2 60.2 -32.9 29.0 18 18 A Q E - C 0 33A 30 15,-1.7 15,-1.9 565,-0.0 2,-0.4 -0.972 56.4-171.5-134.2 145.7 62.5 -31.3 26.5 19 19 A F E + C 0 32A 0 -2,-0.3 557,-2.6 13,-0.2 2,-0.4 -0.997 6.6 173.3-140.6 130.3 62.0 -28.9 23.5 20 20 A H E -DC 575 31A 0 11,-2.4 11,-3.1 -2,-0.4 2,-0.4 -1.000 6.3-172.3-138.2 136.1 64.5 -27.7 20.9 21 21 A T E +DC 574 30A 1 553,-2.9 553,-2.3 -2,-0.4 9,-0.2 -0.969 21.7 134.6-125.6 146.1 63.9 -25.7 17.7 22 22 A G E - C 0 29A 2 7,-2.5 7,-2.2 -2,-0.4 2,-0.3 -0.823 42.2 -98.0-158.5-161.2 66.4 -24.9 15.0 23 23 A Q E + C 0 28A 0 549,-0.4 454,-1.9 5,-0.3 2,-0.3 -0.996 26.9 171.2-138.8 143.7 67.1 -24.7 11.2 24 24 A I E > S-EC 476 27A 16 3,-2.3 3,-1.3 -2,-0.3 452,-0.2 -0.950 72.0 -3.5-150.1 135.1 68.7 -27.0 8.7 25 25 A D T 3 S- 0 0 114 450,-1.8 451,-0.1 -2,-0.3 -1,-0.0 0.888 129.2 -54.6 48.6 49.4 68.9 -26.7 4.9 26 26 A N T 3 S+ 0 0 85 500,-0.2 -1,-0.3 449,-0.2 450,-0.1 0.666 117.7 111.2 64.7 19.8 66.7 -23.6 4.8 27 27 A K E < -C 24 0A 72 -3,-1.3 -3,-2.3 503,-0.0 -1,-0.2 -0.985 65.2-132.4-128.6 122.7 64.0 -25.4 6.8 28 28 A P E +C 23 0A 3 0, 0.0 20,-2.6 0, 0.0 2,-0.3 -0.433 32.9 178.5 -63.7 145.3 62.9 -24.7 10.4 29 29 A Y E -CF 22 47A 0 -7,-2.2 -7,-2.5 18,-0.2 2,-0.3 -0.945 16.7-155.7-141.5 163.3 62.6 -27.9 12.6 30 30 A F E -CF 21 46A 0 16,-2.3 16,-2.9 -2,-0.3 2,-0.4 -0.986 4.2-160.7-138.6 151.8 61.8 -28.8 16.1 31 31 A a E -CF 20 45A 0 -11,-3.1 -11,-2.4 -2,-0.3 2,-0.3 -0.974 4.9-162.1-128.1 145.8 62.6 -31.8 18.3 32 32 A I E -CF 19 44A 2 12,-2.4 12,-1.8 -2,-0.4 2,-0.4 -0.891 5.1-153.9-121.8 157.5 61.0 -33.2 21.4 33 33 A E E -CF 18 43A 6 -15,-1.9 -16,-2.2 -2,-0.3 -15,-1.7 -0.999 14.4-175.1-129.2 135.1 62.1 -35.5 24.2 34 34 A G E -CF 16 42A 2 8,-2.6 8,-2.3 -2,-0.4 2,-0.4 -0.984 10.1-157.8-132.0 142.7 59.8 -37.6 26.3 35 35 A K E -CF 15 41A 99 -20,-1.8 -20,-1.7 -2,-0.4 6,-0.2 -0.976 11.7-142.1-120.3 131.9 60.2 -39.9 29.3 36 36 A Q > - 0 0 51 4,-2.8 3,-2.0 -2,-0.4 -22,-0.1 -0.450 33.6-107.6 -76.6 160.4 57.9 -42.7 30.4 37 37 A S T 3 S+ 0 0 124 -24,-0.5 -1,-0.1 1,-0.3 -23,-0.1 0.775 120.8 61.7 -60.5 -26.7 57.4 -43.2 34.2 38 38 A A T 3 S- 0 0 93 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.440 123.8-104.1 -79.3 -1.8 59.5 -46.4 33.8 39 39 A G S < S+ 0 0 48 -3,-2.0 -2,-0.1 1,-0.3 2,-0.1 0.253 72.3 144.0 99.2 -11.8 62.5 -44.3 32.7 40 40 A S - 0 0 61 -5,-0.1 -4,-2.8 1,-0.1 2,-0.3 -0.394 35.8-149.2 -64.5 135.6 62.3 -45.1 28.9 41 41 A S E -F 35 0A 56 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.2 -0.838 15.0-174.5-115.0 142.8 63.2 -42.2 26.6 42 42 A I E -F 34 0A 11 -8,-2.3 -8,-2.6 -2,-0.3 2,-0.4 -0.998 3.4-168.7-136.7 131.1 62.1 -41.2 23.1 43 43 A S E +F 33 0A 26 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.950 11.6 171.7-115.4 142.2 63.3 -38.4 20.8 44 44 A A E -F 32 0A 1 -12,-1.8 -12,-2.4 -2,-0.4 2,-0.3 -0.968 12.6-158.5-152.9 134.2 61.5 -37.3 17.7 45 45 A a E -Fg 31 96A 0 50,-3.2 52,-2.5 -2,-0.3 2,-0.4 -0.837 1.4-159.0-115.9 150.1 62.0 -34.4 15.3 46 46 A S E -F 30 0A 2 -16,-2.9 -16,-2.3 -2,-0.3 2,-0.4 -0.993 8.6-158.4-128.4 136.9 59.7 -32.6 12.7 47 47 A M E > -F 29 0A 19 -2,-0.4 3,-1.2 -18,-0.2 2,-0.4 -0.923 22.5-114.7-120.6 139.2 60.8 -30.5 9.8 48 48 A K T 3 S- 0 0 78 -20,-2.6 7,-0.1 -2,-0.4 6,-0.1 -0.576 98.2 -8.2 -75.4 125.1 58.9 -27.9 7.8 49 49 A N T 3 S+ 0 0 108 5,-1.0 -1,-0.3 -2,-0.4 6,-0.1 0.838 104.8 143.4 57.4 38.3 58.2 -28.9 4.2 50 50 A S < - 0 0 35 -3,-1.2 -2,-0.1 2,-0.0 -4,-0.0 0.579 56.3 -51.6 -81.0-134.5 60.5 -31.9 4.7 51 51 A S S > S- 0 0 81 3,-0.0 3,-1.0 2,-0.0 4,-0.2 0.554 102.8 -32.8 -76.0-128.3 60.3 -35.4 3.4 52 52 A V T 3 S+ 0 0 65 1,-0.2 3,-0.4 2,-0.1 209,-0.1 0.834 140.8 46.7 -66.4 -35.7 57.0 -37.4 3.7 53 53 A W T > S+ 0 0 5 1,-0.2 3,-1.0 2,-0.1 4,-0.2 0.201 78.3 103.6 -98.1 15.1 56.0 -35.9 7.1 54 54 A G G X + 0 0 6 -3,-1.0 3,-1.3 1,-0.2 -5,-1.0 0.785 68.2 68.1 -68.8 -30.0 56.6 -32.2 6.3 55 55 A A G 3 S+ 0 0 33 -3,-0.4 4,-0.3 1,-0.2 -1,-0.2 0.681 98.6 53.3 -63.1 -19.7 52.9 -31.3 5.9 56 56 A S G <> S+ 0 0 0 -3,-1.0 4,-3.0 1,-0.2 5,-0.3 0.522 76.6 101.8 -93.6 -9.2 52.3 -31.9 9.6 57 57 A F H <> S+ 0 0 9 -3,-1.3 4,-2.6 -10,-0.3 5,-0.2 0.851 82.7 45.7 -44.2 -53.4 55.1 -29.6 11.0 58 58 A S H > S+ 0 0 73 -4,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.912 117.1 43.3 -61.7 -47.6 52.8 -26.7 11.9 59 59 A T H > S+ 0 0 8 -4,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.893 115.9 48.2 -64.6 -43.0 50.1 -28.9 13.6 60 60 A L H X S+ 0 0 0 -4,-3.0 4,-3.0 2,-0.2 5,-0.2 0.872 110.4 51.1 -69.1 -38.2 52.8 -31.1 15.4 61 61 A Y H X S+ 0 0 10 -4,-2.6 4,-2.4 -5,-0.3 5,-0.2 0.931 112.7 46.3 -62.6 -48.9 54.7 -28.0 16.7 62 62 A N H X S+ 0 0 65 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.948 117.3 43.0 -56.4 -53.6 51.5 -26.5 18.1 63 63 A Q H X S+ 0 0 1 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.912 114.4 50.2 -60.6 -47.0 50.4 -29.8 19.7 64 64 A A H X S+ 0 0 0 -4,-3.0 4,-2.2 2,-0.2 -1,-0.2 0.894 112.2 46.0 -61.1 -44.8 53.9 -30.6 21.1 65 65 A L H X S+ 0 0 22 -4,-2.4 4,-1.6 2,-0.2 -1,-0.2 0.876 112.5 52.4 -66.9 -38.2 54.4 -27.2 22.6 66 66 A Y H X S+ 0 0 38 -4,-2.1 4,-2.0 -5,-0.2 -2,-0.2 0.935 112.4 44.7 -57.5 -49.4 50.9 -27.4 24.1 67 67 A F H X S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 5,-0.3 0.797 109.7 55.2 -69.8 -31.0 51.7 -30.9 25.6 68 68 A Y H < S+ 0 0 41 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.847 110.1 48.6 -63.5 -36.1 55.1 -29.6 26.9 69 69 A T H < S+ 0 0 81 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.899 115.4 39.8 -74.0 -43.9 53.2 -26.8 28.7 70 70 A T H < S- 0 0 70 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.826 93.4-142.9 -75.5 -33.1 50.5 -28.9 30.4 71 71 A G < + 0 0 35 -4,-1.8 -3,-0.1 1,-0.2 -4,-0.1 0.591 43.1 156.3 78.6 13.2 52.9 -31.8 31.2 72 72 A Q - 0 0 39 -5,-0.3 -56,-0.5 1,-0.1 2,-0.4 -0.378 51.7-101.5 -72.0 146.1 50.2 -34.4 30.5 73 73 A P E +B 15 0A 62 0, 0.0 30,-1.0 0, 0.0 -58,-0.2 -0.571 54.7 169.7 -69.0 125.4 51.2 -38.0 29.6 74 74 A V E -BH 14 102A 0 -60,-3.4 -60,-3.6 -2,-0.4 2,-0.5 -0.723 35.5-101.3-130.0 175.7 50.8 -38.4 25.8 75 75 A R E - H 0 101A 6 26,-2.6 26,-1.1 -2,-0.2 2,-0.6 -0.918 25.3-153.6-105.0 127.2 51.6 -40.8 22.9 76 76 A I E -BH 11 100A 3 -65,-2.9 -65,-2.3 -2,-0.5 2,-0.5 -0.893 6.6-162.8 -98.0 117.8 54.5 -40.1 20.6 77 77 A Y E +BH 10 99A 0 22,-2.2 21,-2.4 -2,-0.6 22,-1.1 -0.883 21.7 169.5 -95.4 133.1 54.2 -41.6 17.2 78 78 A Y E - H 0 97A 33 -69,-2.5 19,-0.2 -2,-0.5 17,-0.1 -0.974 33.7-146.3-143.3 153.7 57.5 -41.8 15.3 79 79 A E E > - H 0 96A 32 17,-2.1 17,-2.4 -2,-0.3 3,-0.6 -0.973 27.4-142.0-119.3 115.3 59.1 -43.3 12.2 80 80 A P T 3 S+ 0 0 52 0, 0.0 15,-0.1 0, 0.0 -72,-0.1 -0.307 75.7 30.3 -72.0 157.3 62.8 -44.3 12.7 81 81 A G T 3 S+ 0 0 54 2,-0.1 14,-0.2 1,-0.0 3,-0.0 0.694 80.4 115.9 72.6 24.1 65.5 -43.8 10.1 82 82 A V < + 0 0 30 12,-1.8 2,-0.4 -3,-0.6 13,-0.2 0.919 62.7 60.3 -87.7 -51.2 64.0 -40.7 8.5 83 83 A W + 0 0 25 11,-1.9 -2,-0.1 1,-0.1 -1,-0.1 -0.674 59.5 172.4 -83.7 131.5 66.7 -38.1 9.2 84 84 A T + 0 0 118 -2,-0.4 -1,-0.1 5,-0.0 10,-0.1 0.547 35.5 114.7-122.9 -14.5 70.1 -39.1 7.7 85 85 A Y >> - 0 0 119 1,-0.1 4,-2.3 2,-0.1 3,-0.9 -0.535 64.2-139.8 -63.6 110.9 72.6 -36.2 8.1 86 86 A P H 3> S+ 0 0 93 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.823 96.0 47.6 -51.1 -48.4 75.0 -38.0 10.5 87 87 A P H 3> S+ 0 0 53 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.846 114.2 50.3 -62.1 -31.5 75.8 -35.1 12.9 88 88 A F H <> S+ 0 0 4 -3,-0.9 4,-2.2 2,-0.2 5,-0.4 0.951 112.5 45.3 -65.3 -52.2 72.1 -34.4 13.2 89 89 A V H < S+ 0 0 47 -4,-2.3 -1,-0.2 1,-0.2 5,-0.1 0.903 114.4 50.1 -57.2 -45.1 71.3 -38.0 13.9 90 90 A K H < S+ 0 0 190 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.924 116.6 38.4 -60.0 -50.5 74.2 -38.2 16.5 91 91 A A H < S- 0 0 43 -4,-2.1 494,-0.3 -5,-0.2 -1,-0.2 0.754 139.6 -1.0 -75.2 -27.2 73.2 -35.0 18.4 92 92 A L S < S- 0 0 23 -4,-2.2 2,-0.3 -5,-0.2 -3,-0.2 0.448 100.9 -71.1-126.1 -96.5 69.5 -35.6 18.2 93 93 A T - 0 0 17 -5,-0.4 -3,-0.1 2,-0.1 -1,-0.1 -0.978 12.9-128.6-166.7 162.1 67.7 -38.5 16.5 94 94 A S S S+ 0 0 29 -2,-0.3 -11,-1.9 -5,-0.1 -12,-1.8 0.501 76.2 115.2 -92.2 -10.1 66.8 -40.1 13.2 95 95 A N - 0 0 22 -52,-0.2 -50,-3.2 -13,-0.2 2,-0.4 -0.455 55.9-151.3 -69.6 121.6 63.1 -40.3 14.4 96 96 A A E -gH 45 79A 0 -17,-2.4 -17,-2.1 -2,-0.3 2,-0.5 -0.780 20.8-124.0 -84.8 133.3 60.5 -38.2 12.6 97 97 A L E + H 0 78A 1 -52,-2.5 -19,-0.2 -2,-0.4 -50,-0.1 -0.715 37.4 169.4 -75.7 123.1 57.6 -37.2 14.7 98 98 A V E - 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