==== 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 3DWA . 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, . 588 5 10 10 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23042.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 382 65.0 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 33.7 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 . 35 6.0 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 . 81 13.8 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 5 2 3 0 5 5 0 5 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 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 75 0, 0.0 261,-2.2 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 163.2 14.5 61.4 21.8 2 2 A W B > -A 261 0A 7 259,-0.2 3,-2.1 1,-0.1 259,-0.2 -0.956 360.0-123.4-154.7 137.6 13.2 62.9 18.6 3 3 A T T 3 S+ 0 0 0 257,-2.4 258,-0.1 -2,-0.3 -1,-0.1 0.857 113.7 51.2 -39.2 -44.4 13.0 61.9 14.9 4 4 A G T 3 S+ 0 0 10 256,-0.2 -1,-0.3 110,-0.1 111,-0.2 0.188 77.9 135.6 -93.0 18.3 15.0 65.0 14.0 5 5 A D S < S- 0 0 38 -3,-2.1 2,-1.7 1,-0.1 110,-0.2 -0.266 72.8-102.0 -51.9 151.4 17.9 64.6 16.5 6 6 A A S S+ 0 0 48 108,-0.2 111,-0.6 110,-0.0 2,-0.3 -0.605 87.0 106.8 -80.1 80.7 21.3 65.3 15.0 7 7 A R S S- 0 0 103 -2,-1.7 2,-0.2 109,-0.2 72,-0.0 -0.899 73.5 -41.2-149.5 159.5 22.1 61.5 14.7 8 8 A D S S+ 0 0 62 -2,-0.3 107,-0.2 107,-0.2 -3,-0.0 -0.584 82.4 88.4 -63.2 136.2 22.5 58.9 12.0 9 9 A G + 0 0 4 105,-0.4 69,-2.4 -2,-0.2 2,-0.3 0.694 23.2 70.5-164.9-168.5 20.4 59.0 9.9 10 10 A X E -B 77 0A 38 67,-0.2 2,-0.4 104,-0.1 67,-0.2 -0.986 21.6-153.2-149.0 153.1 18.1 59.5 6.9 11 11 A F E -B 76 0A 60 65,-2.5 65,-3.0 -2,-0.3 3,-0.3 -0.995 20.6-155.0-128.4 128.9 17.9 58.6 3.3 12 12 A S E + 0 0 14 -2,-0.4 63,-0.2 63,-0.2 94,-0.1 -0.713 67.4 25.6-105.6 149.6 15.9 60.9 1.0 13 13 A G E S+ 0 0 6 -2,-0.3 2,-0.5 1,-0.2 24,-0.2 0.797 81.2 156.5 71.8 29.7 14.2 60.2 -2.4 14 14 A V E -B 74 0A 1 60,-2.4 60,-2.3 -3,-0.3 2,-0.6 -0.748 37.3-145.5 -92.9 129.2 13.7 56.4 -1.6 15 15 A V E -BC 73 35A 51 20,-1.9 20,-1.1 -2,-0.5 2,-0.8 -0.824 20.2-131.5 -86.3 127.9 11.0 54.3 -3.2 16 16 A I E + C 0 34A 4 -2,-0.6 18,-0.3 56,-0.5 55,-0.1 -0.663 39.7 161.1 -81.1 110.5 9.7 51.6 -0.8 17 17 A T E + 0 0 70 16,-2.2 2,-0.3 -2,-0.8 17,-0.2 0.565 52.2 44.8-112.6 -10.1 9.9 48.4 -2.8 18 18 A Q E - C 0 33A 32 15,-1.7 15,-1.7 567,-0.0 2,-0.3 -0.982 56.6-175.3-137.5 151.6 9.8 45.6 -0.3 19 19 A F E + C 0 32A 1 -2,-0.3 559,-2.7 13,-0.2 2,-0.4 -0.995 2.7 178.1-151.0 132.1 7.7 44.9 2.8 20 20 A H E -DC 577 31A 0 11,-2.2 11,-3.0 -2,-0.3 2,-0.4 -0.997 5.5-169.5-138.1 139.1 7.8 42.2 5.4 21 21 A T E +DC 576 30A 1 555,-3.3 555,-2.3 -2,-0.4 2,-0.2 -0.981 23.1 133.9-126.7 144.4 5.7 41.6 8.6 22 22 A G E - C 0 29A 1 7,-2.4 7,-2.2 -2,-0.4 2,-0.3 -0.820 42.4-102.0-159.3-163.9 6.3 39.1 11.4 23 23 A Q E + C 0 28A 0 551,-0.5 456,-1.9 5,-0.3 2,-0.3 -0.997 23.9 177.0-136.7 145.1 6.4 38.6 15.1 24 24 A I E > S-EC 478 27A 12 3,-2.4 3,-1.4 -2,-0.3 454,-0.2 -0.974 72.6 -6.5-142.9 132.4 9.2 38.3 17.6 25 25 A D T 3 S- 0 0 114 452,-2.2 453,-0.1 -2,-0.3 -1,-0.1 0.892 129.0 -52.8 52.7 48.0 8.9 37.9 21.5 26 26 A N T 3 S+ 0 0 72 502,-0.2 -1,-0.3 451,-0.2 452,-0.1 0.601 118.0 105.2 65.9 19.7 5.2 38.4 21.4 27 27 A K E < -C 24 0A 66 -3,-1.4 -3,-2.4 505,-0.0 -1,-0.1 -0.995 66.8-129.1-129.5 129.6 5.3 41.7 19.5 28 28 A P E -C 23 0A 5 0, 0.0 20,-2.5 0, 0.0 2,-0.3 -0.401 31.5-179.3 -68.8 152.2 4.4 42.2 15.8 29 29 A Y E -CF 22 47A 0 -7,-2.2 -7,-2.4 18,-0.2 2,-0.3 -0.969 13.3-157.3-141.0 158.5 7.0 44.1 13.7 30 30 A F E -CF 21 46A 0 16,-2.3 16,-2.4 -2,-0.3 2,-0.3 -0.970 4.1-161.3-132.8 160.9 7.3 45.2 10.1 31 31 A a E -CF 20 45A 0 -11,-3.0 -11,-2.2 -2,-0.3 2,-0.3 -0.993 2.3-165.0-137.0 147.0 10.3 46.0 7.9 32 32 A I E -CF 19 44A 4 12,-2.3 12,-1.6 -2,-0.3 2,-0.4 -0.915 1.1-163.3-127.6 155.2 10.7 48.0 4.7 33 33 A E E +CF 18 43A 11 -15,-1.7 -16,-2.2 -2,-0.3 -15,-1.7 -0.994 15.7 163.6-137.1 142.3 13.4 48.2 2.1 34 34 A G E -CF 16 42A 2 8,-1.9 8,-1.9 -2,-0.4 2,-0.4 -0.984 24.1-134.7-151.7 164.3 14.0 50.8 -0.6 35 35 A K E -CF 15 41A 98 -20,-1.1 -20,-1.9 -2,-0.3 6,-0.2 -0.962 11.0-143.4-122.1 141.8 16.5 52.2 -3.1 36 36 A Q > - 0 0 50 4,-1.8 3,-1.0 -2,-0.4 -22,-0.1 -0.223 43.5 -95.8 -70.1 176.9 17.5 55.7 -4.0 37 37 A S T 3 S+ 0 0 114 1,-0.2 -24,-0.1 -24,-0.2 -1,-0.1 0.846 127.0 66.6 -58.2 -37.9 18.4 56.7 -7.5 38 38 A A T 3 S- 0 0 79 1,-0.1 -1,-0.2 2,-0.1 3,-0.1 0.494 116.2-116.9 -63.7 -3.7 22.0 56.1 -6.3 39 39 A G < + 0 0 45 -3,-1.0 2,-0.6 1,-0.3 -1,-0.1 0.450 66.3 149.9 73.7 -1.4 21.1 52.4 -6.0 40 40 A S - 0 0 57 1,-0.0 -4,-1.8 -5,-0.0 -1,-0.3 -0.590 35.1-151.1 -62.5 110.6 21.8 52.9 -2.2 41 41 A S E -F 35 0A 61 -2,-0.6 2,-0.3 -6,-0.2 -6,-0.2 -0.611 14.8-175.4 -85.4 140.6 19.6 50.4 -0.3 42 42 A I E -F 34 0A 8 -8,-1.9 -8,-1.9 -2,-0.3 2,-0.3 -0.996 4.4-170.9-136.7 134.7 18.2 51.0 3.2 43 43 A S E +F 33 0A 25 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.940 9.7 170.7-116.9 148.8 16.2 48.7 5.4 44 44 A A E -F 32 0A 1 -12,-1.6 -12,-2.3 -2,-0.3 2,-0.3 -0.955 14.7-152.6-154.8 150.1 14.5 49.6 8.7 45 45 A a E -Fg 31 96A 0 50,-2.3 52,-2.6 -2,-0.3 2,-0.4 -0.892 1.9-153.6-124.1 148.0 12.1 47.9 11.0 46 46 A S E -F 30 0A 1 -16,-2.4 -16,-2.3 -2,-0.3 2,-0.4 -0.989 11.1-157.6-123.0 130.1 9.4 49.1 13.5 47 47 A X E > -F 29 0A 23 -2,-0.4 3,-1.3 -18,-0.2 2,-0.3 -0.918 21.1-116.5-109.2 136.7 8.3 47.0 16.5 48 48 A K T 3 S- 0 0 70 -20,-2.5 7,-0.1 -2,-0.4 6,-0.1 -0.501 96.0 -4.6 -68.9 126.2 5.0 47.4 18.4 49 49 A N T 3 S+ 0 0 106 5,-1.0 -1,-0.3 -2,-0.3 6,-0.1 0.705 93.7 157.8 66.2 20.8 5.5 48.5 22.0 50 50 A S < - 0 0 27 -3,-1.3 4,-0.3 1,-0.0 5,-0.1 -0.007 53.0 -96.2 -64.6 179.1 9.3 48.3 21.8 51 51 A S S S+ 0 0 111 2,-0.1 4,-0.2 3,-0.1 -1,-0.0 0.996 106.1 7.1 -64.8 -70.6 11.5 50.3 24.1 52 52 A V S S+ 0 0 59 1,-0.1 3,-0.3 2,-0.1 211,-0.1 0.944 139.4 23.5 -86.2 -48.3 12.4 53.5 22.4 53 53 A W S > S+ 0 0 9 1,-0.2 3,-1.2 2,-0.1 4,-0.2 0.284 86.2 102.9-109.0 11.9 10.4 53.7 19.1 54 54 A G G > + 0 0 5 -4,-0.3 3,-1.1 1,-0.2 -5,-1.0 0.702 68.1 71.9 -68.8 -21.0 7.3 51.4 19.7 55 55 A A G 3 S+ 0 0 32 -3,-0.3 -1,-0.2 1,-0.2 4,-0.2 0.760 100.4 49.2 -64.2 -21.2 4.9 54.3 20.3 56 56 A S G <> S+ 0 0 0 -3,-1.2 4,-2.6 1,-0.2 5,-0.3 0.456 78.7 102.5 -97.6 -8.2 5.2 55.0 16.6 57 57 A F H <> S+ 0 0 6 -3,-1.1 4,-2.4 -10,-0.3 5,-0.2 0.875 83.3 46.2 -41.2 -48.1 4.5 51.4 15.3 58 58 A S H > S+ 0 0 65 -4,-0.3 4,-1.7 -3,-0.2 -1,-0.2 0.898 115.4 43.3 -73.7 -44.1 1.0 52.1 14.3 59 59 A T H > S+ 0 0 9 -4,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.901 116.0 48.7 -64.3 -46.8 1.5 55.4 12.5 60 60 A L H X S+ 0 0 1 -4,-2.6 4,-3.3 2,-0.2 5,-0.2 0.881 109.7 51.6 -66.7 -36.7 4.6 54.2 10.7 61 61 A Y H X S+ 0 0 8 -4,-2.4 4,-2.6 -5,-0.3 5,-0.2 0.946 113.3 45.0 -62.5 -49.8 3.0 50.9 9.5 62 62 A N H X S+ 0 0 67 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.952 117.8 43.9 -54.5 -55.1 0.0 52.9 8.1 63 63 A Q H X S+ 0 0 2 -4,-2.8 4,-2.9 1,-0.2 -2,-0.2 0.905 114.8 49.1 -59.6 -49.8 2.3 55.5 6.5 64 64 A A H X S+ 0 0 0 -4,-3.3 4,-2.4 2,-0.2 -1,-0.2 0.891 112.4 45.9 -60.2 -45.9 4.8 52.9 5.2 65 65 A L H X S+ 0 0 23 -4,-2.6 4,-2.0 -5,-0.2 -1,-0.2 0.887 112.1 53.4 -65.8 -40.3 2.1 50.7 3.6 66 66 A Y H X S+ 0 0 42 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.959 112.7 43.3 -52.2 -56.6 0.6 53.8 2.1 67 67 A F H X S+ 0 0 1 -4,-2.9 4,-2.0 1,-0.2 5,-0.4 0.807 110.2 54.9 -63.2 -34.5 4.0 54.8 0.5 68 68 A Y H < S+ 0 0 41 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.893 110.5 49.7 -60.3 -41.2 4.7 51.2 -0.6 69 69 A T H < S+ 0 0 80 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.909 115.2 38.7 -64.9 -49.4 1.3 51.5 -2.4 70 70 A T H < S- 0 0 71 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.816 92.6-142.5 -73.5 -27.4 1.8 54.8 -4.2 71 71 A G < + 0 0 35 -4,-2.0 -3,-0.1 1,-0.2 -4,-0.1 0.616 45.5 152.9 70.3 15.8 5.4 54.1 -5.1 72 72 A Q - 0 0 38 -5,-0.4 -56,-0.5 1,-0.1 2,-0.3 -0.429 53.5-102.4 -73.4 155.2 6.3 57.8 -4.4 73 73 A P E +B 15 0A 56 0, 0.0 30,-0.8 0, 0.0 2,-0.2 -0.625 51.7 174.6 -80.5 137.5 9.9 58.7 -3.3 74 74 A V E -BH 14 102A 0 -60,-2.3 -60,-2.4 -2,-0.3 2,-0.5 -0.816 34.2-101.4-136.9 168.4 10.0 59.4 0.5 75 75 A R E - H 0 101A 4 26,-3.0 26,-1.2 -2,-0.2 2,-0.6 -0.891 28.5-156.4 -97.0 128.6 12.5 60.1 3.3 76 76 A I E -BH 11 100A 4 -65,-3.0 -65,-2.5 -2,-0.5 2,-0.5 -0.926 5.3-163.6-103.0 123.3 13.3 57.2 5.6 77 77 A Y E +BH 10 99A 0 22,-2.2 21,-2.4 -2,-0.6 22,-1.2 -0.898 20.0 169.4-102.7 132.7 14.5 58.2 9.0 78 78 A Y E - H 0 97A 30 -69,-2.4 19,-0.2 -2,-0.5 -34,-0.1 -0.920 33.1-143.8-139.5 161.0 16.3 55.4 10.9 79 79 A E E > - H 0 96A 34 17,-2.1 17,-2.6 -2,-0.3 3,-0.6 -0.942 27.3-140.3-124.7 112.7 18.4 54.8 14.0 80 80 A P T 3 S+ 0 0 46 0, 0.0 15,-0.1 0, 0.0 -72,-0.0 -0.207 76.8 29.9 -66.0 159.4 21.1 52.1 13.5 81 81 A G T 3 S+ 0 0 52 2,-0.1 14,-0.2 1,-0.1 8,-0.0 0.639 78.9 117.8 70.5 21.3 21.9 49.5 16.2 82 82 A V < + 0 0 34 12,-1.8 2,-0.3 -3,-0.6 13,-0.2 0.937 61.0 60.8 -83.8 -50.3 18.5 49.2 17.8 83 83 A W + 0 0 28 11,-2.0 -2,-0.1 1,-0.1 13,-0.0 -0.614 58.6 174.2 -83.8 138.8 17.6 45.5 17.2 84 84 A T + 0 0 115 -2,-0.3 -1,-0.1 5,-0.0 10,-0.1 0.545 36.9 113.5-129.0 -7.8 20.0 43.1 18.8 85 85 A Y >> - 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0 0 1 0, 0.0 2,-0.4 0, 0.0 -107,-0.1 -0.069 54.2-115.8 -70.3 163.3 14.1 35.9 6.8 589 113 E D - 0 0 105 -109,-0.2 2,-0.5 2,-0.1 -498,-0.1 -0.778 20.6-160.8 -83.1 141.1 14.3 32.3 5.8 590 114 E R + 0 0 0 -2,-0.4 -105,-0.4 -108,-0.1 2,-0.3 -0.922 42.0 130.5-121.3 100.7 12.0 30.2 8.0 591 115 E K 0 0 145 -2,-0.5 -107,-0.2 -110,-0.3 -2,-0.1 -0.980 360.0 360.0-157.3 135.6 13.5 26.7 7.4 592 116 E K 0 0 178 -2,-0.3 -109,-0.2 -110,-0.1 -2,-0.0 -0.182 360.0 360.0 -55.4 360.0 14.7 23.8 9.5