==== 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 TOXIN, HYDROLASE 17-JAN-00 1DUA . COMPND 2 MOLECULE: EXFOLIATIVE TOXIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR A.C.PAPAGEORGIOU,L.R.W.PLANO,C.M.COLLINS,K.R.ACHARYA . 242 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11235.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 71.1 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 . 69 28.5 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 . 23 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 14.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 12.8 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 3 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 4 4 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 1 A E 0 0 231 0, 0.0 2,-0.3 0, 0.0 217,-0.1 0.000 360.0 360.0 360.0 130.2 -4.1 27.1 24.5 2 2 A V - 0 0 57 215,-0.1 5,-0.1 1,-0.0 0, 0.0 -0.935 360.0 -87.7-133.0 155.4 -5.8 24.5 26.7 3 3 A S >> - 0 0 60 -2,-0.3 4,-1.3 1,-0.1 3,-1.2 -0.202 31.2-119.6 -62.8 152.2 -6.8 24.4 30.3 4 4 A A H 3> S+ 0 0 86 1,-0.3 4,-1.1 2,-0.2 -1,-0.1 0.638 113.1 66.4 -65.4 -15.3 -4.5 23.2 33.0 5 5 A E H 3> S+ 0 0 138 2,-0.2 4,-2.3 1,-0.1 -1,-0.3 0.807 98.6 51.7 -75.4 -31.4 -7.0 20.5 33.8 6 6 A E H <> S+ 0 0 67 -3,-1.2 4,-3.9 2,-0.2 5,-0.3 0.957 107.0 50.2 -69.5 -53.0 -6.4 19.0 30.4 7 7 A I H X S+ 0 0 30 -4,-1.3 4,-2.2 1,-0.2 -1,-0.2 0.844 112.3 50.7 -54.4 -34.1 -2.6 18.8 30.8 8 8 A K H X S+ 0 0 125 -4,-1.1 4,-1.5 2,-0.2 -1,-0.2 0.964 114.4 41.3 -68.9 -51.8 -3.3 17.1 34.1 9 9 A K H X S+ 0 0 113 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.892 114.3 52.3 -63.5 -41.2 -5.7 14.5 32.7 10 10 A H H X S+ 0 0 4 -4,-3.9 4,-2.9 1,-0.2 5,-0.3 0.961 109.7 48.5 -58.2 -51.5 -3.5 14.0 29.6 11 11 A E H X S+ 0 0 84 -4,-2.2 4,-1.9 -5,-0.3 -1,-0.2 0.806 108.9 57.2 -57.1 -30.2 -0.5 13.3 31.8 12 12 A E H X S+ 0 0 118 -4,-1.5 4,-0.8 2,-0.2 -1,-0.2 0.959 113.3 36.2 -65.6 -54.9 -2.8 11.0 33.8 13 13 A K H >X S+ 0 0 72 -4,-2.4 3,-2.6 2,-0.2 4,-0.6 0.989 115.0 53.7 -62.9 -61.3 -3.6 8.8 30.8 14 14 A W H >X S+ 0 0 35 -4,-2.9 3,-2.1 1,-0.3 4,-1.9 0.871 105.2 56.7 -39.4 -49.3 -0.3 9.0 29.1 15 15 A N H 3X S+ 0 0 104 -4,-1.9 4,-2.6 1,-0.3 5,-0.4 0.729 92.8 66.9 -59.1 -26.9 1.3 7.8 32.4 16 16 A K H << S+ 0 0 100 -3,-2.6 -1,-0.3 -4,-0.8 -2,-0.2 0.658 113.1 34.1 -71.2 -10.5 -0.8 4.6 32.5 17 17 A Y H << S+ 0 0 1 -3,-2.1 -2,-0.2 -4,-0.6 -1,-0.2 0.721 135.1 23.3-108.4 -34.3 1.2 3.6 29.4 18 18 A Y H < S+ 0 0 67 -4,-1.9 -3,-0.2 1,-0.1 -2,-0.2 0.399 107.0 73.6-115.9 1.0 4.6 5.1 30.0 19 19 A G S < S+ 0 0 44 -4,-2.6 2,-0.3 -5,-0.3 -3,-0.2 0.763 96.2 51.5 -85.7 -27.0 4.6 5.4 33.8 20 20 A V S S- 0 0 62 -5,-0.4 5,-0.1 1,-0.1 0, 0.0 -0.777 103.5 -83.6-109.3 155.5 5.1 1.7 34.5 21 21 A N > - 0 0 93 -2,-0.3 3,-1.2 1,-0.1 4,-0.4 -0.207 37.8-119.6 -54.8 143.4 7.6 -0.6 33.0 22 22 A A G > S+ 0 0 20 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.917 115.7 51.0 -51.5 -49.0 6.7 -2.1 29.6 23 23 A F G 3 S+ 0 0 129 1,-0.3 -1,-0.3 142,-0.0 -2,-0.1 0.708 108.3 54.5 -63.6 -19.7 6.8 -5.6 31.0 24 24 A N G < S+ 0 0 119 -3,-1.2 -1,-0.3 2,-0.1 -2,-0.2 0.387 80.5 117.9 -95.6 2.7 4.5 -4.5 33.8 25 25 A L S < S- 0 0 13 -3,-1.8 5,-0.1 -4,-0.4 -8,-0.1 -0.406 78.1 -98.3 -68.2 142.5 1.9 -3.1 31.5 26 26 A P >> - 0 0 55 0, 0.0 3,-1.8 0, 0.0 4,-1.3 -0.389 27.8-121.7 -65.1 142.0 -1.5 -4.9 31.8 27 27 A K T 34 S+ 0 0 137 1,-0.3 -2,-0.1 2,-0.2 -3,-0.0 0.781 108.7 63.9 -51.3 -33.7 -2.1 -7.5 29.1 28 28 A E T 34 S+ 0 0 110 1,-0.2 -1,-0.3 145,-0.1 3,-0.1 0.768 109.4 38.8 -66.5 -24.5 -5.2 -5.7 27.9 29 29 A L T <4 S+ 0 0 13 -3,-1.8 145,-1.8 1,-0.3 160,-0.4 0.673 132.7 8.2 -98.2 -20.3 -3.2 -2.7 26.8 30 30 A F E < S+A 173 0A 13 -4,-1.3 -1,-0.3 143,-0.2 2,-0.3 -0.860 70.9 153.5-165.0 123.5 -0.2 -4.4 25.4 31 31 A S E -A 172 0A 32 141,-2.1 141,-3.0 -2,-0.3 2,-0.1 -0.995 43.2-103.4-156.2 151.4 0.6 -8.1 24.8 32 32 A K E -A 171 0A 87 -2,-0.3 2,-0.7 139,-0.3 139,-0.3 -0.444 39.2-121.2 -70.0 140.8 2.7 -10.4 22.6 33 33 A V - 0 0 5 137,-3.5 137,-0.2 -2,-0.1 -1,-0.1 -0.796 33.0-133.1 -87.5 119.1 0.7 -12.1 19.8 34 34 A D > - 0 0 80 -2,-0.7 4,-2.1 1,-0.1 3,-0.3 -0.184 22.7 -99.3 -70.7 164.9 1.0 -15.8 20.3 35 35 A E H > S+ 0 0 110 1,-0.2 4,-0.8 2,-0.2 -1,-0.1 0.813 120.9 53.8 -48.5 -41.8 1.8 -18.4 17.6 36 36 A K H >4 S+ 0 0 124 1,-0.2 3,-0.7 2,-0.2 -1,-0.2 0.923 112.5 41.5 -63.3 -47.7 -1.8 -19.4 17.1 37 37 A D H >4 S+ 0 0 45 -3,-0.3 3,-1.2 1,-0.2 6,-0.3 0.770 104.6 67.3 -73.9 -24.3 -3.0 -15.8 16.5 38 38 A R H 3< S+ 0 0 14 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.724 97.6 53.2 -67.0 -24.5 -0.0 -15.0 14.3 39 39 A Q T << S+ 0 0 123 -4,-0.8 -1,-0.3 -3,-0.7 2,-0.2 0.500 101.9 79.1 -87.1 -7.9 -1.2 -17.4 11.7 40 40 A K S <> S- 0 0 110 -3,-1.2 4,-2.2 -4,-0.2 5,-0.2 -0.626 88.1 -65.0-102.8 163.4 -4.7 -15.8 11.6 41 41 A Y T 4 S+ 0 0 77 1,-0.3 -2,-0.1 2,-0.2 -1,-0.0 -0.618 112.0 16.8 -79.8 142.8 -6.0 -12.6 10.0 42 42 A P T >4 S+ 0 0 19 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.997 122.1 58.6 -88.1 -7.3 -5.3 -9.7 10.5 43 43 A Y G >4 S+ 0 0 43 -6,-0.3 3,-1.6 1,-0.3 -2,-0.2 0.821 98.9 59.6 -52.8 -38.9 -2.1 -10.6 12.4 44 44 A N G 3< S+ 0 0 22 -4,-2.2 -1,-0.3 1,-0.3 -3,-0.1 0.615 93.5 66.5 -71.9 -5.5 -0.5 -12.4 9.5 45 45 A T G < S+ 0 0 0 -3,-2.0 16,-2.5 -5,-0.2 2,-0.4 0.586 85.3 92.9 -86.0 -8.2 -0.7 -9.3 7.3 46 46 A I E < +I 60 0B 0 -3,-1.6 43,-2.2 -4,-0.3 2,-0.3 -0.667 54.0 166.9 -89.2 134.8 1.8 -7.7 9.7 47 47 A G E -IJ 59 88B 0 12,-2.5 12,-1.8 -2,-0.4 2,-0.5 -0.907 37.7-104.6-140.2 169.6 5.5 -8.0 8.8 48 48 A N E -IJ 58 87B 1 39,-2.3 39,-2.9 -2,-0.3 2,-0.7 -0.852 24.5-150.0-100.0 128.8 8.9 -6.5 9.7 49 49 A V E -IJ 57 86B 3 8,-2.2 8,-2.6 -2,-0.5 2,-0.6 -0.898 19.4-166.4 -97.9 114.3 10.4 -4.0 7.3 50 50 A F E -IJ 56 85B 68 35,-3.0 35,-2.3 -2,-0.7 2,-0.7 -0.897 14.3-171.0-112.2 117.8 14.1 -4.4 7.6 51 51 A V E >> -IJ 55 84B 1 4,-2.5 3,-2.1 -2,-0.6 4,-1.8 -0.919 39.7-109.9-109.3 108.6 16.5 -1.8 6.2 52 52 A K T 34 S- 0 0 110 31,-2.0 4,-0.0 -2,-0.7 31,-0.0 -0.048 91.9 -13.3 -39.2 120.7 20.0 -3.2 6.4 53 53 A G T 34 S+ 0 0 67 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.781 129.4 71.5 51.9 35.2 22.0 -1.3 9.1 54 54 A Q T <4 S- 0 0 96 -3,-2.1 2,-0.3 1,-0.3 -2,-0.2 0.486 101.6 -34.7-139.6 -51.5 19.4 1.5 9.3 55 55 A T E < -I 51 0B 43 -4,-1.8 -4,-2.5 2,-0.0 2,-0.4 -0.991 34.4-137.0-172.0 167.7 16.3 0.4 11.1 56 56 A S E +I 50 0B 8 -2,-0.3 107,-0.3 -6,-0.2 -6,-0.2 -0.909 42.8 140.8-141.5 108.0 13.7 -2.3 11.7 57 57 A A E -I 49 0B 0 -8,-2.6 -8,-2.2 -2,-0.4 2,-0.3 -0.411 42.9 -75.6-130.4-153.4 10.1 -1.4 11.7 58 58 A T E +I 48 0B 0 137,-2.3 12,-0.4 -10,-0.3 2,-0.3 -0.805 30.6 178.6-120.7 156.5 6.7 -2.5 10.6 59 59 A G E -I 47 0B 0 -12,-1.8 -12,-2.5 -2,-0.3 2,-0.4 -0.967 19.8-135.6-149.4 156.5 4.7 -2.8 7.4 60 60 A V E -IK 46 68B 0 8,-2.4 8,-2.8 -2,-0.3 2,-0.8 -0.967 18.7-129.7-120.7 127.9 1.2 -4.1 6.4 61 61 A L E + K 0 67B 2 -16,-2.5 81,-2.8 -2,-0.4 6,-0.2 -0.679 40.8 157.5 -75.3 111.7 0.6 -6.3 3.4 62 62 A I + 0 0 6 4,-2.3 2,-0.3 -2,-0.8 5,-0.2 0.474 60.0 32.9-113.7 -8.7 -2.2 -4.5 1.6 63 63 A G S S- 0 0 4 3,-1.8 79,-0.1 -3,-0.1 5,-0.1 -0.814 93.1 -93.1-138.4 178.5 -1.7 -5.9 -1.9 64 64 A K S S+ 0 0 100 -2,-0.3 72,-2.4 1,-0.2 73,-0.3 0.852 128.5 4.0 -63.9 -34.7 -0.6 -9.0 -3.6 65 65 A N S S+ 0 0 10 70,-0.2 61,-3.1 69,-0.1 2,-0.5 0.072 114.7 105.3-135.0 22.8 3.0 -7.6 -3.7 66 66 A T E - L 0 125B 0 59,-0.2 -4,-2.3 57,-0.0 -3,-1.8 -0.918 42.7-171.4-119.2 133.9 2.4 -4.3 -1.8 67 67 A V E -KL 61 124B 1 57,-3.2 57,-2.5 -2,-0.5 2,-0.5 -0.942 13.2-148.6-119.0 131.1 3.4 -3.2 1.7 68 68 A L E +KL 60 123B 0 -8,-2.8 -8,-2.4 -2,-0.4 2,-0.2 -0.876 36.6 138.5 -98.8 127.2 2.2 -0.0 3.3 69 69 A T E - L 0 122B 0 53,-2.1 53,-2.6 -2,-0.5 2,-0.2 -0.768 53.2 -59.6-146.7-169.2 4.6 1.5 5.8 70 70 A N > - 0 0 0 -12,-0.4 4,-2.2 51,-0.3 51,-0.3 -0.586 28.5-134.7 -86.7 150.6 5.9 5.0 6.7 71 71 A R H > S+ 0 0 55 -2,-0.2 4,-2.2 1,-0.2 -1,-0.1 0.878 108.8 57.4 -65.1 -38.3 7.6 7.4 4.4 72 72 A H H 4 S+ 0 0 59 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.878 108.3 46.4 -66.6 -26.5 10.1 8.1 7.2 73 73 A I H >4 S+ 0 0 2 1,-0.2 3,-1.5 2,-0.2 4,-0.2 0.943 111.0 51.6 -75.7 -44.4 11.0 4.4 7.3 74 74 A A H >< S+ 0 0 3 -4,-2.2 3,-2.1 1,-0.3 4,-0.3 0.826 97.3 68.0 -62.0 -32.7 11.3 4.1 3.5 75 75 A K G >< S+ 0 0 81 -4,-2.2 3,-1.4 1,-0.3 -1,-0.3 0.768 83.3 74.4 -60.0 -23.6 13.7 7.1 3.4 76 76 A F G < S+ 0 0 74 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.717 92.5 55.4 -63.6 -16.2 16.3 5.0 5.2 77 77 A A G X S- 0 0 0 -3,-2.1 3,-1.9 -4,-0.2 -1,-0.3 0.588 97.1-137.3 -92.3 -10.7 16.8 3.1 1.9 78 78 A N T < - 0 0 130 -3,-1.4 -3,-0.1 -4,-0.3 -2,-0.1 0.968 68.2 -58.0 52.6 58.3 17.6 6.1 -0.3 79 79 A G T 3 S+ 0 0 48 -5,-0.3 31,-0.3 1,-0.2 -1,-0.3 0.373 108.8 127.1 57.5 -7.8 15.5 4.8 -3.1 80 80 A D X - 0 0 62 -3,-1.9 3,-1.5 1,-0.2 4,-0.2 -0.724 42.2-168.5 -87.4 105.4 17.7 1.7 -3.2 81 81 A P G > S+ 0 0 33 0, 0.0 3,-2.0 0, 0.0 26,-0.4 0.816 80.7 69.9 -59.3 -36.1 15.4 -1.4 -3.0 82 82 A S G 3 S+ 0 0 99 1,-0.3 -2,-0.0 26,-0.1 26,-0.0 0.685 92.8 62.5 -59.9 -14.5 18.2 -3.9 -2.4 83 83 A K G < S+ 0 0 49 -3,-1.5 -31,-2.0 -6,-0.2 2,-0.4 0.653 94.8 69.3 -86.1 -15.6 18.5 -2.3 1.1 84 84 A V E < -J 51 0B 9 -3,-2.0 23,-0.7 -4,-0.2 2,-0.3 -0.830 56.0-177.7-108.1 143.7 15.0 -3.2 2.3 85 85 A S E -JM 50 106B 15 -35,-2.3 -35,-3.0 -2,-0.4 2,-0.5 -0.956 15.5-145.4-133.7 150.7 13.6 -6.6 3.2 86 86 A F E -JM 49 105B 2 19,-2.3 19,-3.1 -2,-0.3 -37,-0.2 -0.981 11.8-174.4-120.8 125.3 10.1 -7.6 4.3 87 87 A R E > -J 48 0B 37 -39,-2.9 -39,-2.3 -2,-0.5 3,-1.3 -0.820 14.4-152.6-121.1 92.1 9.7 -10.4 6.7 88 88 A P E 3 S-J 47 0B 2 0, 0.0 14,-0.6 0, 0.0 -41,-0.3 -0.409 76.0 -9.0 -68.4 130.6 6.0 -11.3 7.3 89 89 A S T 3 S+ 0 0 3 -43,-2.2 -42,-0.1 -46,-0.2 10,-0.1 0.816 87.7 174.5 55.7 31.2 5.0 -12.8 10.6 90 90 A I < - 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