==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (TOXIN/PEPTIDE) 22-OCT-96 1EXF . COMPND 2 MOLECULE: EXFOLIATVE TOXIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR G.M.VATH,C.A.EARHART,J.V.RAGO,M.H.KIM,G.A.BOHACH, . 242 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11700.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 28.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 18 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 15.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 11.6 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 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 3 5 2 1 2 1 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 . 1 0 0 0 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 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 1BA V 0 0 113 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 160.5 -20.6 -32.6 -41.9 2 1CA S > - 0 0 55 1,-0.1 4,-1.6 4,-0.0 5,-0.1 -0.482 360.0-127.9 -87.0 158.8 -23.3 -33.0 -44.5 3 1DA A H > S+ 0 0 76 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.846 108.3 58.5 -71.4 -36.6 -24.4 -30.8 -47.4 4 1EA E H > S+ 0 0 156 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.888 108.3 47.0 -60.8 -38.9 -28.1 -30.8 -46.3 5 1FA E H > S+ 0 0 112 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.897 111.2 51.5 -69.4 -41.0 -27.0 -29.3 -42.9 6 1GA I H X S+ 0 0 32 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.923 108.7 49.8 -62.7 -46.1 -24.8 -26.7 -44.6 7 1HA K H X S+ 0 0 126 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.943 110.7 51.0 -57.6 -48.3 -27.6 -25.5 -47.0 8 1IA K H X S+ 0 0 118 -4,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.901 110.2 49.8 -55.9 -44.7 -29.9 -25.2 -44.0 9 1JA H H X S+ 0 0 2 -4,-2.2 4,-2.8 1,-0.2 5,-0.3 0.894 107.9 52.9 -62.6 -44.3 -27.3 -23.1 -42.1 10 1KA E H X S+ 0 0 93 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.894 109.2 49.0 -60.2 -41.4 -26.7 -20.8 -45.1 11 1LA E H X S+ 0 0 124 -4,-2.1 4,-0.7 2,-0.2 -1,-0.2 0.901 114.3 44.7 -66.4 -41.6 -30.4 -20.0 -45.4 12 2 A K H >< S+ 0 0 48 -4,-1.9 3,-0.8 2,-0.2 4,-0.4 0.905 114.8 47.4 -68.8 -42.8 -30.8 -19.3 -41.6 13 3 A W H >X S+ 0 0 39 -4,-2.8 4,-1.7 1,-0.2 3,-1.5 0.858 105.4 61.9 -66.1 -34.2 -27.6 -17.2 -41.5 14 4 A N H 3X S+ 0 0 102 -4,-2.0 4,-2.0 1,-0.3 -1,-0.2 0.730 88.4 70.7 -65.0 -23.8 -28.8 -15.3 -44.6 15 5 A K H << S+ 0 0 98 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.748 111.0 31.3 -64.2 -24.5 -31.8 -14.1 -42.7 16 6 A Y H <4 S+ 0 0 1 -3,-1.5 -2,-0.2 -4,-0.4 -1,-0.2 0.717 132.9 28.5-104.7 -29.5 -29.5 -11.8 -40.7 17 7 A Y H < S+ 0 0 68 -4,-1.7 -3,-0.2 1,-0.1 -2,-0.2 0.338 98.8 82.2-116.7 6.4 -26.8 -11.0 -43.2 18 8 A G S < S+ 0 0 43 -4,-2.0 2,-0.3 -5,-0.2 -3,-0.1 0.681 95.7 40.2 -83.5 -21.1 -28.6 -11.2 -46.5 19 9 A V S S- 0 0 78 -5,-0.2 2,-0.1 -4,-0.1 5,-0.1 -0.788 101.5 -81.6-122.3 167.2 -30.0 -7.7 -46.3 20 10 A N > - 0 0 93 -2,-0.3 3,-2.5 1,-0.1 4,-0.3 -0.473 42.1-119.3 -67.8 140.7 -28.7 -4.4 -45.1 21 11 A A G > S+ 0 0 18 1,-0.3 3,-1.2 2,-0.2 -1,-0.1 0.791 113.6 60.5 -50.6 -35.8 -28.9 -4.0 -41.3 22 12 A F G 3 S+ 0 0 126 1,-0.2 -1,-0.3 142,-0.0 -2,-0.0 0.662 105.2 50.6 -67.9 -15.9 -31.2 -1.0 -41.7 23 13 A N G < S+ 0 0 121 -3,-2.5 -1,-0.2 2,-0.1 -2,-0.2 0.365 79.9 120.6-103.4 2.1 -33.7 -3.3 -43.5 24 14 A L S < S- 0 0 14 -3,-1.2 -8,-0.1 -4,-0.3 5,-0.1 -0.391 75.3 -99.6 -66.9 141.0 -33.8 -6.1 -40.9 25 15 A P >> - 0 0 56 0, 0.0 3,-1.9 0, 0.0 4,-1.6 -0.401 30.3-119.0 -63.2 142.6 -37.2 -6.8 -39.4 26 16 A K T 34 S+ 0 0 170 1,-0.3 -2,-0.1 2,-0.2 -3,-0.0 0.791 109.9 63.9 -51.5 -36.8 -37.7 -5.2 -36.0 27 17 A E T 34 S+ 0 0 130 1,-0.2 -1,-0.3 145,-0.1 3,-0.1 0.755 110.7 38.6 -62.7 -23.8 -38.3 -8.6 -34.3 28 18 A L T <4 S+ 0 0 17 -3,-1.9 145,-2.0 1,-0.3 160,-0.3 0.797 132.7 5.6 -95.3 -34.0 -34.7 -9.6 -35.2 29 19 A F E < S+A 172 0A 12 -4,-1.6 -1,-0.3 143,-0.2 2,-0.3 -0.952 72.7 151.1-154.7 128.0 -32.8 -6.3 -34.6 30 20 A S E -A 171 0A 32 141,-2.0 141,-2.6 -2,-0.3 2,-0.2 -0.995 43.2 -98.9-158.5 159.6 -34.0 -3.0 -33.3 31 21 A K E -A 170 0A 52 -2,-0.3 2,-0.6 139,-0.2 139,-0.2 -0.580 35.6-125.2 -80.1 137.8 -33.0 0.2 -31.4 32 22 A V - 0 0 5 137,-2.3 137,-0.2 -2,-0.2 -1,-0.0 -0.787 34.9-132.8 -83.8 120.2 -33.8 0.4 -27.7 33 23 A D > - 0 0 72 -2,-0.6 4,-2.2 1,-0.1 3,-0.3 -0.220 22.4 -94.6 -74.7 168.0 -35.8 3.6 -27.2 34 24 A E T 4 S+ 0 0 127 209,-1.8 4,-0.5 1,-0.2 -1,-0.1 0.839 121.4 49.8 -44.6 -51.4 -35.4 6.3 -24.6 35 25 A K T >4 S+ 0 0 164 1,-0.2 3,-1.1 2,-0.2 -1,-0.2 0.922 113.5 45.7 -58.9 -47.4 -37.9 4.9 -22.2 36 26 A D G >4 S+ 0 0 63 -3,-0.3 3,-2.3 1,-0.2 7,-0.3 0.822 99.2 68.3 -67.8 -33.2 -36.5 1.4 -22.2 37 26AA R G 3< S+ 0 0 16 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.647 101.9 49.8 -62.9 -13.1 -32.8 2.6 -21.9 38 26BA Q G < S+ 0 0 104 -3,-1.1 2,-0.3 -4,-0.5 -1,-0.3 0.169 101.6 79.9-110.3 19.1 -33.7 3.7 -18.4 39 26CA K S <> S- 0 0 124 -3,-2.3 4,-2.2 0, 0.0 3,-0.2 -0.830 88.2 -62.7-121.6 157.9 -35.4 0.4 -17.4 40 26DA Y T 4 S+ 0 0 91 -2,-0.3 -2,-0.1 1,-0.3 101,-0.0 -0.597 113.0 12.9 -78.2 143.5 -33.9 -3.0 -16.3 41 26EA P T >4 S+ 0 0 18 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.982 121.4 61.2 -94.2 1.2 -32.1 -4.8 -17.8 42 27 A Y G >4 S+ 0 0 45 1,-0.3 3,-1.7 -3,-0.2 46,-0.3 0.871 99.1 58.4 -54.2 -40.9 -31.3 -2.3 -20.6 43 28 A N G 3< S+ 0 0 14 -4,-2.2 -1,-0.3 -7,-0.3 -3,-0.1 0.577 93.4 65.6 -70.6 -8.7 -29.7 0.2 -18.2 44 29 A T G < S+ 0 0 0 -3,-1.7 16,-2.6 -5,-0.2 2,-0.4 0.561 88.1 88.6 -85.8 -8.2 -27.1 -2.3 -17.0 45 30 A I E < +I 59 0B 0 -3,-1.7 43,-2.3 -4,-0.3 2,-0.3 -0.762 57.5 164.1 -93.4 132.2 -25.6 -2.2 -20.5 46 31 A G E -IJ 58 87B 0 12,-2.4 12,-1.8 -2,-0.4 2,-0.5 -0.890 40.0 -96.1-143.3 170.5 -23.0 0.3 -21.4 47 32 A N E -IJ 57 86B 1 39,-2.5 39,-2.3 -2,-0.3 2,-0.8 -0.770 26.9-150.8 -91.5 126.7 -20.3 1.3 -23.8 48 33 A V E -IJ 56 85B 2 8,-2.3 8,-2.8 -2,-0.5 2,-0.5 -0.902 19.4-165.6 -98.4 107.5 -16.8 0.3 -23.0 49 34 A F E -IJ 55 84B 56 35,-2.6 35,-1.9 -2,-0.8 2,-0.7 -0.850 14.0-171.1-102.8 122.8 -14.6 3.0 -24.6 50 35 A V E >> -IJ 54 83B 2 4,-2.8 3,-2.6 -2,-0.5 4,-1.5 -0.943 36.7-114.3-112.6 106.4 -10.8 2.4 -25.0 51 36 A K T 34 S- 0 0 139 31,-2.6 4,-0.0 -2,-0.7 31,-0.0 -0.103 90.4 -9.6 -44.8 122.2 -9.3 5.7 -26.1 52 38 A G T 34 S+ 0 0 64 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.568 131.7 67.2 63.7 12.5 -7.9 5.5 -29.6 53 39 A Q T <4 S- 0 0 118 -3,-2.6 2,-0.3 1,-0.4 -2,-0.2 0.701 101.4 -32.5-123.4 -62.4 -8.3 1.7 -29.7 54 40 A T E < -I 50 0B 41 -4,-1.5 -4,-2.8 18,-0.1 -1,-0.4 -0.967 34.1-138.3-159.7 170.5 -11.9 0.4 -29.7 55 41 A S E +I 49 0B 8 -2,-0.3 107,-0.2 -6,-0.2 -6,-0.2 -0.922 40.8 144.8-141.5 108.7 -15.5 0.9 -28.6 56 42 A A E -I 48 0B 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.3 -0.410 41.6 -79.9-126.3-156.2 -17.4 -2.1 -27.4 57 43 A T E +I 47 0B 0 137,-2.6 12,-0.4 -10,-0.3 2,-0.3 -0.762 32.2 177.9-117.4 158.1 -20.0 -3.3 -24.8 58 44 A G E -I 46 0B 0 -12,-1.8 -12,-2.4 -2,-0.3 2,-0.4 -0.982 18.6-136.9-154.2 156.8 -20.0 -4.2 -21.1 59 45 A V E -IK 45 67B 0 8,-2.4 8,-3.1 -2,-0.3 2,-0.6 -0.971 19.8-125.6-123.5 133.9 -22.5 -5.2 -18.5 60 46 A L E + K 0 66B 0 -16,-2.6 81,-3.1 -2,-0.4 6,-0.2 -0.666 39.7 158.0 -77.2 118.2 -22.8 -4.0 -14.9 61 47 A I + 0 0 7 4,-2.6 2,-0.3 -2,-0.6 5,-0.2 0.428 61.9 25.9-120.0 -5.2 -22.6 -7.0 -12.6 62 48 A G S S- 0 0 5 3,-1.4 79,-0.1 178,-0.1 -1,-0.1 -0.871 95.0 -87.0-146.0 177.6 -21.5 -5.4 -9.3 63 49 A K S S+ 0 0 118 -2,-0.3 72,-2.6 1,-0.2 73,-0.3 0.844 128.1 4.3 -60.5 -33.7 -21.6 -2.0 -7.6 64 50 A N S S+ 0 0 29 70,-0.2 61,-3.1 69,-0.1 2,-0.5 0.107 112.4 105.4-135.6 18.2 -18.4 -0.9 -9.3 65 51 A T E - L 0 124B 0 59,-0.2 -4,-2.6 57,-0.0 -3,-1.4 -0.910 43.5-170.8-116.0 128.6 -17.8 -4.0 -11.6 66 52 A V E -KL 60 123B 0 57,-2.8 57,-2.8 -2,-0.5 2,-0.4 -0.917 13.2-147.0-113.6 132.1 -18.3 -4.3 -15.3 67 53 A L E +KL 59 122B 0 -8,-3.1 -8,-2.4 -2,-0.4 2,-0.2 -0.852 35.6 139.1 -99.4 132.9 -18.1 -7.6 -17.2 68 54 A T E - L 0 121B 0 53,-2.1 53,-2.8 -2,-0.4 2,-0.2 -0.855 52.2 -58.0-154.3-173.6 -16.7 -7.6 -20.7 69 55 A N >> - 0 0 0 -12,-0.4 4,-2.1 51,-0.3 3,-0.7 -0.541 31.2-136.2 -80.9 149.0 -14.4 -9.5 -23.1 70 56 A R H 3> S+ 0 0 43 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.881 107.4 57.8 -67.1 -37.7 -10.8 -10.2 -22.4 71 57 A H H 34 S+ 0 0 57 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.684 108.2 47.5 -67.9 -17.7 -9.9 -9.3 -26.0 72 58 A I H X4 S+ 0 0 5 -3,-0.7 3,-1.3 2,-0.2 4,-0.4 0.884 109.9 50.3 -86.7 -45.0 -11.5 -5.9 -25.4 73 59 A A H >< S+ 0 0 5 -4,-2.1 3,-1.4 1,-0.3 5,-0.5 0.823 99.5 68.4 -61.5 -31.6 -9.7 -5.3 -22.1 74 60 A K G >< S+ 0 0 95 -4,-2.1 3,-1.4 1,-0.3 -1,-0.3 0.778 85.5 69.2 -59.8 -28.8 -6.4 -6.2 -23.8 75 61 A F G < S+ 0 0 83 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.774 91.2 60.2 -61.7 -28.7 -6.6 -3.0 -25.9 76 62 A A G X S- 0 0 4 -3,-1.4 3,-1.8 -4,-0.4 -1,-0.3 0.648 97.6-142.6 -72.8 -19.0 -6.0 -0.9 -22.8 77 62AA N T < - 0 0 146 -3,-1.4 -3,-0.1 -4,-0.4 -2,-0.1 0.879 66.3 -54.9 56.9 41.3 -2.6 -2.6 -22.3 78 62BA G T 3 S+ 0 0 53 -5,-0.5 -1,-0.3 1,-0.2 31,-0.2 0.345 110.6 121.7 78.1 -6.7 -3.0 -2.6 -18.6 79 62CA D X - 0 0 57 -3,-1.8 3,-1.4 1,-0.1 -1,-0.2 -0.776 41.7-171.3 -95.2 104.1 -3.5 1.2 -18.4 80 62DA P G > S+ 0 0 36 0, 0.0 3,-1.4 0, 0.0 26,-0.6 0.686 78.3 72.4 -65.9 -18.9 -6.9 2.0 -16.8 81 62EA S G 3 S+ 0 0 93 1,-0.3 -30,-0.1 24,-0.1 -2,-0.0 0.702 90.3 60.7 -70.8 -17.7 -6.7 5.7 -17.7 82 63 A K G < S+ 0 0 99 -3,-1.4 -31,-2.6 -6,-0.2 2,-0.3 0.429 97.9 75.1 -86.8 -1.5 -7.4 4.8 -21.3 83 64 A V E < +J 50 0B 8 -3,-1.4 23,-1.0 -33,-0.2 2,-0.3 -0.889 50.7 171.0-119.9 146.6 -10.8 3.3 -20.5 84 65 A S E -JM 49 105B 24 -35,-1.9 -35,-2.6 -2,-0.3 2,-0.4 -0.976 21.0-140.7-145.6 154.0 -14.2 4.7 -19.6 85 66 A F E -JM 48 104B 3 19,-2.6 19,-2.9 -2,-0.3 -37,-0.2 -0.975 11.3-171.4-121.6 131.5 -17.7 3.2 -19.2 86 67 A R E > -J 47 0B 28 -39,-2.3 -39,-2.5 -2,-0.4 3,-1.1 -0.857 12.7-153.1-126.6 95.9 -20.8 4.9 -20.3 87 68 A P E 3 S-J 46 0B 0 0, 0.0 14,-0.6 0, 0.0 -41,-0.3 -0.471 78.0 -7.0 -69.7 133.0 -24.1 3.2 -19.2 88 69 A S T 3 S+ 0 0 1 -43,-2.3 -42,-0.1 -46,-0.3 2,-0.1 0.840 89.2 173.2 50.2 37.4 -27.1 3.8 -21.5 89 70 A I < - 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