==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING 28-SEP-06 2IJ0 . COMPND 2 MOLECULE: TOXIC SHOCK SYNDROME TOXIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR B.MOZA,A.K.VARMA,R.A.BUONPANE,P.ZHU,C.A.HERFST, . 621 4 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27968.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 400 64.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 207 33.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.8 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 . 3 0.5 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 . 49 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 0 0 1 0 0 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 0 0 4 1 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 PARALLEL BRIDGES PER LADDER . 4 7 8 5 8 4 4 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 . 4 0 2 2 0 2 0 0 0 0 0 0 0 0 1 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 4 A D > 0 0 192 0, 0.0 3,-1.2 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0-154.7 67.2 39.1 7.0 2 5 A N T >> + 0 0 67 1,-0.2 4,-1.7 2,-0.2 3,-0.6 0.420 360.0 97.8 -64.0 -1.6 65.3 35.7 6.5 3 6 A I H 3> S+ 0 0 42 1,-0.3 4,-1.7 2,-0.2 -1,-0.2 0.745 79.0 54.7 -66.9 -23.1 68.5 33.9 5.7 4 7 A K H <> S+ 0 0 133 -3,-1.2 4,-2.3 2,-0.2 -1,-0.3 0.840 105.3 52.7 -74.8 -33.0 68.8 32.6 9.2 5 8 A D H <> S+ 0 0 110 -3,-0.6 4,-1.4 -4,-0.2 -2,-0.2 0.861 109.6 50.1 -66.7 -37.1 65.3 31.1 8.9 6 9 A L H X S+ 0 0 6 -4,-1.7 4,-2.4 2,-0.2 5,-0.3 0.885 110.2 51.1 -65.4 -40.8 66.5 29.4 5.7 7 10 A L H X S+ 0 0 19 -4,-1.7 4,-3.4 1,-0.2 5,-0.3 0.961 109.7 46.3 -63.8 -54.1 69.6 28.1 7.5 8 11 A D H < S+ 0 0 53 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.791 114.9 49.8 -62.2 -31.7 67.8 26.6 10.5 9 12 A W H < S+ 0 0 39 -4,-1.4 3,-0.4 -5,-0.2 -1,-0.2 0.957 122.2 29.4 -66.6 -52.7 65.3 25.0 8.2 10 13 A Y H < S+ 0 0 2 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.820 116.1 56.0 -86.2 -33.0 67.8 23.4 5.7 11 14 A S S < S+ 0 0 1 -4,-3.4 239,-2.1 -5,-0.3 -1,-0.2 0.504 98.6 89.0 -73.9 1.3 70.8 22.8 8.1 12 15 A S B S-A 249 0A 12 -3,-0.4 237,-0.3 -5,-0.3 244,-0.2 -0.387 83.5 -98.7-100.4 171.3 68.4 20.8 10.3 13 16 A G - 0 0 4 235,-2.3 2,-0.3 -2,-0.1 234,-0.2 -0.017 33.5-147.1 -74.4-175.9 67.4 17.1 10.3 14 17 A S - 0 0 14 50,-0.1 2,-0.5 232,-0.1 50,-0.2 -0.901 18.0-101.4-151.0 165.2 64.3 15.6 8.7 15 18 A D E -P 63 0B 10 48,-2.5 48,-1.5 -2,-0.3 2,-0.5 -0.849 31.7-177.7 -96.7 128.7 61.9 12.8 9.3 16 19 A T E +P 62 0B 79 -2,-0.5 2,-0.4 46,-0.2 46,-0.2 -0.913 6.8 167.9-131.1 116.4 62.2 9.6 7.4 17 20 A F E -P 61 0B 25 44,-1.5 44,-3.2 -2,-0.5 2,-0.4 -0.953 18.3-150.8-119.8 142.5 59.8 6.8 7.8 18 21 A T E S+ 0 0 66 -2,-0.4 17,-0.3 42,-0.2 42,-0.2 -0.888 71.7 3.5-108.2 139.6 59.3 3.8 5.6 19 22 A N E S+ 0 0 33 -2,-0.4 41,-0.2 1,-0.1 -1,-0.2 0.842 77.2 167.5 65.8 43.1 56.1 1.8 5.2 20 23 A S E -P 59 0B 1 39,-2.4 39,-1.9 -3,-0.2 2,-0.4 -0.419 32.4-118.8 -82.5 160.7 53.6 3.9 7.2 21 24 A E E -PQ 58 33B 33 12,-3.1 12,-3.8 37,-0.2 2,-0.3 -0.864 15.3-135.0-106.9 136.7 49.9 3.5 7.0 22 25 A V E + Q 0 32B 0 35,-1.8 34,-3.4 -2,-0.4 10,-0.2 -0.692 28.9 165.7 -87.2 140.0 47.4 6.1 5.8 23 26 A L E S+ 0 0 38 8,-2.5 2,-0.4 1,-0.4 32,-0.2 0.550 70.2 25.8-122.0 -28.2 44.3 6.5 8.0 24 27 A D E + Q 0 31B 75 7,-1.6 7,-2.1 30,-0.1 -1,-0.4 -1.000 59.2 169.8-139.1 135.9 43.1 9.8 6.6 25 28 A N E + Q 0 30B 53 -2,-0.4 5,-0.2 5,-0.2 30,-0.1 -0.917 17.0 137.1-147.5 122.6 43.6 11.6 3.3 26 29 A S - 0 0 78 3,-2.4 -2,-0.0 -2,-0.3 4,-0.0 -0.243 63.6 -38.8-128.8-138.9 41.8 14.6 2.1 27 30 A L S S- 0 0 155 1,-0.2 -1,-0.0 -2,-0.1 0, 0.0 0.959 124.8 -14.4 -55.4 -95.8 42.6 17.8 0.3 28 31 A G S S+ 0 0 17 17,-0.1 16,-2.0 22,-0.1 2,-0.3 -0.276 121.8 81.8-109.8 47.1 45.9 19.1 1.6 29 32 A S E - R 0 43B 55 14,-0.3 -3,-2.4 15,-0.1 2,-0.4 -0.969 46.2-179.6-153.9 139.6 46.1 16.8 4.7 30 33 A M E -QR 25 42B 3 12,-2.1 12,-2.6 -2,-0.3 2,-0.6 -0.997 15.1-154.0-136.2 138.5 47.0 13.3 5.6 31 34 A R E -QR 24 41B 95 -7,-2.1 -8,-2.5 -2,-0.4 -7,-1.6 -0.959 25.8-177.4-111.6 119.8 47.0 11.4 8.8 32 35 A I E -QR 22 40B 0 8,-3.0 8,-3.5 -2,-0.6 2,-0.6 -0.929 22.6-144.0-124.9 138.0 49.6 8.7 8.7 33 36 A K E -QR 21 39B 34 -12,-3.8 -12,-3.1 -2,-0.4 6,-0.2 -0.889 22.2-157.3-104.8 120.4 50.5 6.1 11.2 34 37 A N > - 0 0 5 4,-2.5 2,-0.8 -2,-0.6 3,-0.6 -0.264 31.7 -97.4 -86.0 179.0 54.2 5.3 11.3 35 38 A T T 3 S+ 0 0 45 -17,-0.3 -1,-0.1 1,-0.2 -15,-0.0 -0.336 116.8 57.4 -93.5 50.7 55.9 2.1 12.5 36 39 A D T 3 S- 0 0 84 -2,-0.8 -1,-0.2 2,-0.2 313,-0.1 0.459 121.8-111.4-153.9 3.0 56.8 3.4 16.0 37 40 A G S < S+ 0 0 23 -3,-0.6 -2,-0.1 1,-0.3 313,-0.1 -0.291 72.0 144.0-113.2 61.2 53.8 3.8 16.1 38 41 A S - 0 0 3 -5,-0.1 -4,-2.5 39,-0.1 2,-0.5 -0.006 46.6-118.1 -54.1 160.8 53.8 7.6 16.1 39 42 A I E -R 33 0B 29 -6,-0.2 40,-3.5 -3,-0.1 2,-0.5 -0.927 21.0-160.0-107.8 129.7 51.1 9.7 14.3 40 43 A S E -Rs 32 79B 0 -8,-3.5 -8,-3.0 -2,-0.5 2,-0.7 -0.955 5.8-167.5-115.1 124.0 52.1 12.1 11.5 41 44 A L E -Rs 31 80B 63 38,-3.1 40,-2.7 -2,-0.5 2,-0.4 -0.934 21.1-177.2-104.4 109.7 49.7 14.9 10.5 42 45 A I E -Rs 30 81B 1 -12,-2.6 -12,-2.1 -2,-0.7 2,-0.3 -0.929 14.6-148.3-122.6 127.6 51.1 16.2 7.2 43 46 A I E -Rs 29 82B 68 38,-2.2 40,-2.5 -2,-0.4 -14,-0.3 -0.673 7.3-166.3-100.3 152.9 49.9 19.1 5.1 44 47 A F + 0 0 4 -16,-2.0 5,-0.1 -2,-0.3 -15,-0.1 -0.810 10.2 174.6-134.8 86.0 50.0 19.4 1.3 45 48 A P + 0 0 52 0, 0.0 127,-0.1 0, 0.0 -1,-0.1 0.597 52.6 94.0 -71.5 -13.2 49.3 23.0 0.4 46 49 A S > - 0 0 3 3,-0.4 3,-1.6 125,-0.2 127,-0.1 -0.693 61.3-155.6 -85.5 122.0 49.9 22.5 -3.3 47 50 A P T 3 S+ 0 0 97 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.762 97.0 60.2 -60.5 -17.3 46.9 21.7 -5.5 48 51 A Y T 3 S+ 0 0 145 126,-0.3 2,-0.2 1,-0.3 125,-0.1 0.394 108.5 45.1 -92.7 1.8 49.4 20.0 -8.0 49 52 A Y < + 0 0 9 -3,-1.6 -3,-0.4 126,-0.2 -1,-0.3 -0.737 60.2 140.8-148.7 90.1 50.5 17.5 -5.3 50 53 A S - 0 0 58 -3,-0.2 -22,-0.1 -2,-0.2 -25,-0.0 -0.903 52.9-125.6-126.0 98.2 47.8 15.8 -3.2 51 54 A P - 0 0 11 0, 0.0 -2,-0.1 0, 0.0 35,-0.1 -0.143 10.1-147.0 -43.6 136.4 48.8 12.2 -2.7 52 55 A A + 0 0 90 2,-0.0 -27,-0.1 -27,-0.0 2,-0.0 0.338 51.6 134.8 -91.0 2.9 46.0 9.9 -3.9 53 56 A F - 0 0 36 1,-0.1 2,-0.2 3,-0.0 3,-0.1 -0.330 43.4-149.7 -59.8 131.4 46.8 7.2 -1.3 54 57 A T > - 0 0 81 1,-0.2 3,-2.0 -32,-0.1 -32,-0.3 -0.533 36.6 -59.7-101.4 168.3 43.7 5.9 0.5 55 58 A K T 3 S+ 0 0 124 1,-0.3 -32,-0.2 -32,-0.2 -1,-0.2 -0.191 124.2 17.3 -52.1 128.6 43.1 4.6 4.0 56 59 A G T 3 S+ 0 0 25 -34,-3.4 -1,-0.3 1,-0.3 -33,-0.1 0.019 92.0 126.4 96.9 -26.5 45.2 1.6 4.7 57 60 A E < - 0 0 80 -3,-2.0 -35,-1.8 -36,-0.1 2,-0.3 -0.252 61.7-114.8 -59.1 150.7 47.7 2.1 1.8 58 61 A K E +P 21 0B 38 -37,-0.2 30,-0.4 -3,-0.1 2,-0.3 -0.757 37.9 174.1 -95.3 141.6 51.5 2.1 2.6 59 62 A V E -P 20 0B 0 -39,-1.9 -39,-2.4 -2,-0.3 2,-0.4 -0.888 25.0-131.2-141.9 159.7 53.5 5.3 2.1 60 63 A D E - T 0 86B 0 26,-2.2 26,-2.4 -2,-0.3 2,-0.4 -0.894 21.1-145.6-116.4 146.8 57.0 6.5 2.7 61 64 A L E +PT 17 85B 0 -44,-3.2 -44,-1.5 -2,-0.4 24,-0.2 -0.965 30.4 162.1-121.1 136.8 57.8 9.8 4.4 62 65 A N E +P 16 0B 14 22,-2.1 2,-0.2 -2,-0.4 -46,-0.2 -0.667 41.3 143.6-147.1 76.4 60.7 12.2 3.8 63 66 A T E -P 15 0B 0 -48,-1.5 -48,-2.5 -2,-0.1 2,-0.3 -0.674 45.4-132.4-126.7 163.1 59.1 15.3 5.5 64 67 A K E -U 82 0B 5 18,-0.9 18,-1.7 -2,-0.2 2,-0.3 -0.860 33.4-108.8-119.2 154.9 60.1 18.3 7.5 65 68 A R E -U 81 0B 29 -2,-0.3 16,-0.3 16,-0.2 3,-0.1 -0.657 12.0-157.4 -91.6 140.1 58.2 19.4 10.6 66 69 A T E S- 0 0 76 14,-3.1 2,-0.3 -2,-0.3 15,-0.2 0.736 77.0 -23.1 -83.2 -25.5 56.0 22.6 10.6 67 70 A K E S-U 80 0B 106 13,-0.9 13,-0.6 178,-0.1 -1,-0.3 -0.967 99.3 -30.8-164.4-176.4 56.3 22.8 14.4 68 71 A K - 0 0 105 -2,-0.3 178,-0.2 -3,-0.1 2,-0.2 -0.041 59.5-124.2 -40.6 125.9 57.0 20.9 17.7 69 72 A S - 0 0 3 176,-2.1 2,-0.4 10,-0.1 10,-0.3 -0.502 40.7-104.6 -71.8 153.5 55.9 17.3 17.6 70 73 A Q - 0 0 95 8,-3.8 8,-0.5 -2,-0.2 -1,-0.1 -0.723 30.4 -89.3-107.5 135.0 53.5 16.6 20.4 71 74 A H - 0 0 137 -2,-0.4 2,-0.2 6,-0.2 -1,-0.0 0.629 30.1-123.0 26.7-150.2 53.5 14.9 23.8 72 75 A T + 0 0 52 5,-0.1 -1,-0.1 3,-0.1 5,-0.1 -0.739 33.9 160.9 160.8 117.2 52.8 11.4 25.1 73 76 A S S S+ 0 0 114 -2,-0.2 4,-0.1 3,-0.1 -2,-0.0 0.376 106.8 26.1-112.6 -47.3 50.6 9.7 27.5 74 77 A E S S- 0 0 102 2,-0.1 3,-0.1 259,-0.0 -2,-0.0 0.320 125.6 -95.3 -91.5 7.1 51.2 6.3 25.9 75 78 A G S S+ 0 0 52 1,-0.3 2,-0.3 190,-0.0 -3,-0.1 0.466 79.3 151.4 89.1 4.5 54.6 7.4 24.6 76 79 A T - 0 0 47 1,-0.1 2,-0.4 -38,-0.1 -1,-0.3 -0.568 32.7-158.0 -77.8 130.5 52.7 8.3 21.3 77 80 A Y - 0 0 44 -2,-0.3 -6,-0.2 -3,-0.1 -5,-0.1 -0.577 1.7-155.7-127.8 65.0 54.5 11.1 19.6 78 81 A I - 0 0 43 -8,-0.5 -8,-3.8 -2,-0.4 2,-0.3 -0.115 11.0-154.9 -45.4 118.9 52.3 13.1 17.2 79 82 A H E -s 40 0B 2 -40,-3.5 -38,-3.1 -10,-0.3 2,-0.7 -0.773 10.6-150.4-103.1 145.6 54.3 14.9 14.4 80 83 A F E +sU 41 67B 30 -13,-0.6 -14,-3.1 -2,-0.3 -13,-0.9 -0.911 36.7 164.8-117.0 100.1 53.1 18.0 12.5 81 84 A Q E -sU 42 65B 0 -40,-2.7 -38,-2.2 -2,-0.7 2,-0.4 -0.549 31.7-134.4-117.4 178.6 54.7 17.8 9.0 82 85 A I E -sU 43 64B 20 -18,-1.7 -18,-0.9 -40,-0.3 -38,-0.2 -0.960 56.2 -42.4-146.2 119.1 54.7 19.2 5.5 83 86 A S S S+ 0 0 0 -40,-2.5 -1,-0.1 -2,-0.4 -21,-0.1 -0.012 76.6 110.7 65.8-170.6 54.8 17.4 2.1 84 87 A G + 0 0 0 1,-0.2 -22,-2.1 -21,-0.1 2,-0.5 0.722 37.3 141.4 81.3 28.5 57.1 14.5 1.4 85 88 A V E +T 61 0B 1 -24,-0.2 2,-0.2 36,-0.1 -1,-0.2 -0.891 19.9 154.2-103.6 130.6 54.7 11.5 1.1 86 89 A T E -T 60 0B 2 -26,-2.4 -26,-2.2 -2,-0.5 2,-0.1 -0.762 43.4 -79.8-140.9-178.4 55.5 8.9 -1.6 87 90 A N - 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