==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-MAR-97 1AGJ . COMPND 2 MOLECULE: EPIDERMOLYTIC TOXIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR J.CAVARELLI . 484 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21750.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 351 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 139 28.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 52 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 4 0 0 0 0 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 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 7 9 4 2 4 2 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 . 2 0 0 0 0 2 0 2 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 0 225 0, 0.0 2,-0.3 0, 0.0 217,-0.1 0.000 360.0 360.0 360.0 159.1 8.1 -34.6 3.0 2 2 A V - 0 0 26 215,-0.2 2,-0.0 1,-0.1 0, 0.0 -0.820 360.0-111.7-110.0 148.7 9.1 -31.6 0.9 3 3 A S > - 0 0 54 -2,-0.3 4,-1.7 1,-0.1 5,-0.1 -0.255 24.3-116.8 -72.9 163.2 11.5 -31.4 -2.0 4 4 A A H > S+ 0 0 71 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.781 116.4 61.4 -70.2 -26.1 14.9 -29.7 -1.9 5 5 A E H > S+ 0 0 123 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.940 104.9 45.9 -64.1 -47.4 13.5 -27.3 -4.5 6 6 A E H > S+ 0 0 87 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.872 113.0 50.7 -63.8 -38.7 10.8 -26.2 -2.2 7 7 A I H X S+ 0 0 23 -4,-1.7 4,-3.3 2,-0.2 5,-0.2 0.959 110.5 47.8 -64.6 -51.2 13.3 -25.8 0.7 8 8 A K H X S+ 0 0 112 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.888 110.8 52.9 -57.6 -39.4 15.7 -23.7 -1.4 9 9 A K H X S+ 0 0 117 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.964 112.0 45.4 -59.2 -51.3 12.8 -21.6 -2.5 10 10 A H H X S+ 0 0 3 -4,-2.4 4,-3.2 1,-0.2 5,-0.3 0.930 112.2 50.7 -57.6 -50.1 11.8 -21.0 1.1 11 11 A E H X S+ 0 0 70 -4,-3.3 4,-2.5 1,-0.2 -1,-0.2 0.927 110.8 49.0 -56.6 -45.5 15.4 -20.3 2.2 12 12 A E H X S+ 0 0 129 -4,-2.7 4,-0.6 -5,-0.2 -1,-0.2 0.895 115.3 43.6 -62.3 -41.0 15.9 -17.8 -0.5 13 13 A K H >< S+ 0 0 69 -4,-2.3 3,-0.8 -5,-0.2 4,-0.4 0.898 114.7 49.0 -71.2 -40.3 12.7 -15.9 0.2 14 14 A W H >X S+ 0 0 34 -4,-3.2 4,-1.6 1,-0.2 3,-1.5 0.847 103.0 63.8 -65.8 -34.5 13.3 -16.1 4.0 15 15 A N H 3X S+ 0 0 102 -4,-2.5 4,-2.1 -5,-0.3 5,-0.3 0.741 88.0 68.7 -62.9 -25.2 16.8 -14.8 3.4 16 16 A K H << S+ 0 0 101 -3,-0.8 -1,-0.3 -4,-0.6 -2,-0.2 0.774 111.1 33.4 -64.8 -24.9 15.4 -11.5 2.0 17 17 A Y H <4 S+ 0 0 0 -3,-1.5 -2,-0.2 -4,-0.4 -1,-0.2 0.707 134.9 21.6-102.2 -27.5 14.2 -10.7 5.6 18 18 A Y H < S+ 0 0 67 -4,-1.6 -3,-0.2 1,-0.1 -2,-0.2 0.372 101.6 80.5-124.0 1.5 16.8 -12.3 7.8 19 19 A G S < S+ 0 0 45 -4,-2.1 2,-0.3 -5,-0.3 -3,-0.1 0.667 98.3 46.0 -82.2 -16.3 19.9 -12.6 5.6 20 20 A V S S- 0 0 58 -5,-0.3 5,-0.1 1,-0.1 0, 0.0 -0.848 103.4 -82.9-124.1 160.1 20.6 -8.9 6.2 21 21 A N > - 0 0 89 -2,-0.3 3,-1.4 1,-0.1 4,-0.1 -0.320 38.3-123.6 -58.2 139.9 20.7 -6.7 9.3 22 22 A A G > S+ 0 0 14 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.862 115.1 56.6 -54.9 -34.4 17.2 -5.5 10.2 23 23 A F G 3 S+ 0 0 126 1,-0.3 -1,-0.3 142,-0.0 -2,-0.1 0.767 106.7 48.9 -68.2 -25.3 18.7 -2.0 9.9 24 24 A N G < S+ 0 0 109 -3,-1.4 -1,-0.3 2,-0.1 -2,-0.2 0.174 84.2 126.1 -99.7 16.4 19.7 -2.7 6.4 25 25 A L S < S- 0 0 13 -3,-1.4 -8,-0.1 1,-0.1 5,-0.1 -0.519 72.1-100.7 -76.1 138.7 16.3 -4.1 5.4 26 26 A P >> - 0 0 59 0, 0.0 4,-1.9 0, 0.0 3,-1.9 -0.359 27.3-122.8 -60.1 138.2 14.7 -2.4 2.3 27 27 A K T 34 S+ 0 0 149 1,-0.3 -2,-0.1 2,-0.2 -3,-0.0 0.787 110.6 64.3 -50.5 -32.8 12.1 0.1 3.3 28 28 A E T 34 S+ 0 0 113 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.835 111.1 36.0 -62.3 -32.5 9.5 -1.9 1.3 29 29 A L T <4 S+ 0 0 17 -3,-1.9 145,-2.2 1,-0.3 160,-0.4 0.822 132.4 6.8 -91.2 -35.6 9.9 -4.8 3.6 30 30 A F E < S+A 173 0A 11 -4,-1.9 2,-0.3 143,-0.2 -1,-0.3 -0.931 70.1 157.9-154.6 123.3 10.4 -3.1 7.0 31 31 A S E -A 172 0A 30 141,-2.4 141,-2.8 -2,-0.3 2,-0.3 -0.999 41.7-105.2-151.0 152.7 10.1 0.5 8.0 32 32 A K E -A 171 0A 90 -2,-0.3 2,-0.6 139,-0.2 139,-0.3 -0.547 40.2-120.4 -73.2 133.5 9.6 2.8 11.0 33 33 A V - 0 0 3 137,-2.9 137,-0.2 -2,-0.3 -1,-0.1 -0.676 34.9-129.0 -78.8 121.1 6.1 4.3 11.0 34 34 A D > - 0 0 72 -2,-0.6 4,-2.5 1,-0.1 5,-0.2 -0.182 20.9-100.2 -70.0 163.0 6.7 8.1 10.9 35 35 A E T 4 S+ 0 0 104 1,-0.2 4,-0.5 2,-0.2 -1,-0.1 0.824 120.0 46.1 -48.8 -44.9 5.1 10.6 13.2 36 36 A K T >4 S+ 0 0 102 1,-0.2 3,-0.7 2,-0.2 -1,-0.2 0.885 113.4 48.1 -70.8 -40.7 2.4 11.7 10.8 37 37 A D G >4 S+ 0 0 51 1,-0.2 3,-2.5 2,-0.2 7,-0.3 0.878 100.7 65.6 -67.7 -37.9 1.4 8.2 9.8 38 38 A R G 3< S+ 0 0 22 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.739 99.7 54.3 -55.9 -22.6 1.2 7.1 13.4 39 39 A Q G < S+ 0 0 113 -3,-0.7 -1,-0.3 -4,-0.5 2,-0.2 0.522 100.9 77.0 -90.1 -7.0 -1.7 9.5 13.8 40 40 A K S <> S- 0 0 107 -3,-2.5 4,-2.3 -4,-0.2 5,-0.2 -0.626 89.1 -64.4-103.0 163.7 -3.6 7.9 10.9 41 41 A Y T 4 S+ 0 0 67 1,-0.3 -2,-0.1 2,-0.2 -1,-0.1 -0.589 112.1 17.5 -80.6 145.5 -5.6 4.7 10.6 42 42 A P T >4 S+ 0 0 19 0, 0.0 3,-2.1 0, 0.0 4,-0.4 -0.990 123.0 57.4 -89.0 -4.5 -4.8 1.9 10.9 43 43 A Y G >4 S+ 0 0 43 1,-0.3 3,-1.8 -6,-0.2 -2,-0.2 0.846 99.0 61.6 -53.5 -39.4 -1.5 2.8 12.6 44 44 A N G 3< S+ 0 0 23 -4,-2.3 -1,-0.3 -7,-0.3 -3,-0.1 0.546 94.4 63.9 -68.6 -4.4 -3.3 4.6 15.4 45 45 A T G < S+ 0 0 1 -3,-2.1 16,-2.8 -5,-0.2 2,-0.3 0.589 85.7 94.5 -92.0 -10.4 -5.0 1.4 16.4 46 46 A I E < +I 60 0B 0 -3,-1.8 43,-2.2 -4,-0.4 2,-0.3 -0.629 52.4 168.9 -86.7 136.1 -1.7 -0.2 17.3 47 47 A G E -IJ 59 88B 0 12,-2.6 12,-2.0 -2,-0.3 2,-0.6 -0.913 38.1-104.2-141.1 168.2 -0.4 -0.1 20.9 48 48 A N E -IJ 58 87B 0 39,-2.4 39,-2.8 -2,-0.3 2,-0.8 -0.833 25.8-151.0 -95.4 121.3 2.2 -1.5 23.1 49 49 A V E -IJ 57 86B 3 8,-2.0 8,-3.1 -2,-0.6 2,-0.6 -0.877 21.8-165.0 -92.6 114.1 0.9 -4.2 25.5 50 50 A F E -IJ 56 85B 64 35,-3.3 35,-2.3 -2,-0.8 2,-0.7 -0.905 19.0-174.0-111.7 118.9 3.2 -3.8 28.5 51 51 A V E >> -IJ 55 84B 1 4,-3.0 3,-2.7 -2,-0.6 4,-1.7 -0.911 38.7-116.6-110.6 102.2 3.5 -6.4 31.2 52 52 A K T 34 S- 0 0 76 31,-1.4 4,-0.1 -2,-0.7 -2,-0.0 -0.056 89.9 -7.8 -41.6 124.1 5.7 -4.9 33.9 53 53 A G T 34 S+ 0 0 76 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.623 131.7 67.1 61.3 14.7 8.9 -6.9 34.3 54 54 A Q T <4 S- 0 0 77 -3,-2.7 2,-0.3 1,-0.3 -2,-0.2 0.625 103.9 -27.4-124.9 -63.6 7.7 -9.6 32.0 55 55 A T E < -I 51 0B 38 -4,-1.7 -4,-3.0 18,-0.1 2,-0.4 -0.987 34.6-144.5-157.3 162.7 7.2 -8.6 28.4 56 56 A S E +I 50 0B 8 -2,-0.3 -6,-0.2 -6,-0.2 107,-0.2 -0.945 42.3 144.4-133.8 109.3 6.6 -5.7 26.0 57 57 A A E -I 49 0B 1 -8,-3.1 -8,-2.0 -2,-0.4 2,-0.3 -0.459 42.4 -81.1-129.0-158.7 4.5 -6.7 23.0 58 58 A T E +I 48 0B 0 137,-2.8 12,-0.4 -10,-0.3 2,-0.3 -0.765 31.6 178.0-116.2 157.7 1.8 -5.4 20.6 59 59 A G E -I 47 0B 0 -12,-2.0 -12,-2.6 -2,-0.3 2,-0.4 -0.977 19.8-135.9-151.3 157.2 -1.9 -5.1 20.7 60 60 A V E -IK 46 68B 0 8,-2.4 8,-3.3 -2,-0.3 2,-0.7 -0.970 18.6-128.9-121.5 131.9 -4.6 -3.8 18.4 61 61 A L E + K 0 67B 2 -16,-2.8 81,-2.9 -2,-0.4 6,-0.3 -0.698 39.6 159.1 -78.6 117.4 -7.5 -1.7 19.6 62 62 A I + 0 0 5 4,-2.7 2,-0.3 -2,-0.7 5,-0.2 0.383 60.1 28.2-120.0 -1.0 -10.6 -3.5 18.2 63 63 A G S S- 0 0 6 3,-1.5 3,-0.2 179,-0.1 79,-0.1 -0.919 93.7 -89.1-149.0 174.4 -13.3 -2.1 20.4 64 64 A K S S+ 0 0 95 -2,-0.3 72,-2.5 1,-0.2 73,-0.3 0.878 128.7 4.9 -56.2 -39.0 -14.1 1.0 22.5 65 65 A N S S+ 0 0 7 70,-0.2 61,-3.2 69,-0.1 2,-0.5 0.075 113.6 103.7-132.0 22.2 -12.3 -0.6 25.5 66 66 A T E - L 0 125B 0 -3,-0.2 -4,-2.7 59,-0.2 -3,-1.5 -0.932 42.7-172.2-122.3 130.0 -10.9 -3.8 23.9 67 67 A V E -KL 61 124B 1 57,-2.9 57,-2.9 -2,-0.5 2,-0.5 -0.928 14.5-147.4-113.2 134.4 -7.4 -4.7 22.8 68 68 A L E +KL 60 123B 0 -8,-3.3 -8,-2.4 -2,-0.4 2,-0.2 -0.886 35.5 141.5-102.9 126.9 -6.7 -7.9 20.8 69 69 A T E - L 0 122B 0 53,-2.3 53,-2.6 -2,-0.5 2,-0.2 -0.747 52.1 -62.1-144.6-168.3 -3.3 -9.5 21.5 70 70 A N >> - 0 0 0 -12,-0.4 4,-2.3 51,-0.3 3,-0.5 -0.571 30.8-133.9 -85.5 150.9 -1.8 -13.0 21.8 71 71 A R H 3> S+ 0 0 51 1,-0.2 4,-2.3 -2,-0.2 5,-0.2 0.901 108.9 58.8 -66.4 -38.6 -2.8 -15.4 24.6 72 72 A H H 34 S+ 0 0 55 1,-0.2 4,-0.3 2,-0.2 -1,-0.2 0.734 107.9 46.4 -65.1 -19.6 0.9 -16.1 25.1 73 73 A I H X4 S+ 0 0 2 -3,-0.5 3,-1.3 2,-0.2 4,-0.4 0.906 111.7 49.5 -84.0 -48.6 1.4 -12.4 25.9 74 74 A A H ><>S+ 0 0 2 -4,-2.3 3,-1.4 1,-0.3 5,-0.5 0.797 100.3 67.1 -60.3 -29.4 -1.7 -12.2 28.2 75 75 A K G ><5S+ 0 0 79 -4,-2.3 3,-1.8 1,-0.3 -1,-0.3 0.808 84.8 70.8 -64.1 -28.2 -0.4 -15.2 30.1 76 76 A F G < 5S+ 0 0 75 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.773 92.0 59.9 -59.2 -24.8 2.6 -13.3 31.4 77 77 A A G X 5S- 0 0 0 -3,-1.4 3,-2.0 -4,-0.4 -1,-0.3 0.635 97.0-141.4 -78.6 -14.4 0.1 -11.3 33.6 78 78 A N T < 5 - 0 0 121 -3,-1.8 -3,-0.1 -4,-0.3 -2,-0.1 0.897 68.8 -56.0 53.9 43.2 -1.1 -14.5 35.4 79 79 A G T 3 S+ 0 0 37 0, 0.0 3,-1.4 0, 0.0 26,-0.5 0.759 81.7 68.8 -60.1 -25.1 -4.9 -7.1 35.1 82 82 A S G 3 S+ 0 0 96 1,-0.3 -2,-0.0 24,-0.1 26,-0.0 0.693 92.7 59.6 -68.2 -16.9 -2.9 -4.7 37.4 83 83 A K G < S+ 0 0 32 -3,-1.9 -31,-1.4 -6,-0.2 2,-0.4 0.538 97.2 74.8 -87.9 -7.0 0.3 -6.0 35.8 84 84 A V E < +J 51 0B 9 -3,-1.4 23,-0.8 -4,-0.3 2,-0.3 -0.871 54.3 178.3-113.8 141.9 -0.7 -5.0 32.3 85 85 A S E -JM 50 106B 21 -35,-2.3 -35,-3.3 -2,-0.4 2,-0.5 -0.975 17.9-145.1-136.0 147.5 -0.8 -1.6 30.7 86 86 A F E -JM 49 105B 2 19,-2.6 19,-3.3 -2,-0.3 -37,-0.2 -0.971 11.3-173.0-118.1 122.5 -1.7 -0.6 27.2 87 87 A R E > -J 48 0B 30 -39,-2.8 -39,-2.4 -2,-0.5 3,-1.2 -0.841 14.7-153.8-116.6 92.9 0.2 2.3 25.6 88 88 A P E 3 S-J 47 0B 1 0, 0.0 14,-0.6 0, 0.0 -41,-0.3 -0.432 74.7 -7.0 -69.4 134.7 -1.4 3.3 22.3 89 89 A S T 3 S+ 0 0 4 -43,-2.2 -42,-0.1 -46,-0.2 10,-0.1 0.762 89.0 173.5 52.1 30.3 0.8 4.9 19.7 90 90 A I < - 0 0 0 -3,-1.2 80,-0.4 10,-0.1 2,-0.3 -0.332 9.4-171.1 -65.2 148.0 3.6 5.1 22.2 91 91 A N E -O 99 0C 9 8,-2.1 8,-3.0 78,-0.1 2,-0.5 -0.953 16.1-175.7-146.3 126.6 6.9 6.3 20.8 92 92 A T E -O 98 0C 16 76,-2.1 6,-0.3 75,-0.4 -2,-0.0 -0.989 23.8-144.6-118.3 118.2 10.3 6.5 22.5 93 93 A D > - 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