==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CYSTEINE PROTEINASE INHIBITOR 21-MAY-03 1OH1 . COMPND 2 MOLECULE: STAPHOSTATIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR G.DUBIN,G.POPOWICZ,M.KRAJEWSKI,J.STEC,M.BOCHTLER,J.POTEMPA, . 109 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7579.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 74 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 9.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 29.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.9 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-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 . 1 0.9 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 . 19 17.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 1.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.8 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 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 RESIDUES PER ALPHA HELIX . 2 0 0 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 PARALLEL BRIDGES PER LADDER . 1 0 2 0 0 3 0 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 . 0 0 0 0 0 0 0 0 1 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 G 0 0 140 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -89.8 0.8 -18.3 -5.0 2 2 A S + 0 0 111 1,-0.0 3,-0.1 3,-0.0 0, 0.0 -0.922 360.0 117.5-163.9 146.7 -0.5 -15.4 -7.2 3 3 A M + 0 0 120 -2,-0.3 2,-1.9 1,-0.1 -1,-0.0 0.110 49.9 99.2-179.5 -40.8 -1.0 -11.7 -6.7 4 4 A E + 0 0 83 2,-0.1 2,-0.1 37,-0.0 35,-0.1 -0.598 63.1 92.4 -68.9 76.4 1.2 -9.9 -9.3 5 5 A Q S S- 0 0 137 -2,-1.9 32,-0.1 35,-0.2 33,-0.0 -0.513 101.1 -22.4-173.9 96.3 -1.6 -9.2 -11.8 6 6 A F - 0 0 136 33,-1.0 2,-1.1 1,-0.2 35,-0.1 0.906 65.5-170.9 64.0 76.9 -3.5 -5.9 -11.7 7 7 A E E +a 41 0A 18 33,-2.4 35,-2.8 32,-0.5 2,-0.6 -0.686 10.6 172.4-102.5 88.2 -3.1 -4.6 -8.1 8 8 A L E +a 42 0A 103 -2,-1.1 2,-0.3 33,-0.2 35,-0.2 -0.887 5.4 175.8-106.1 115.1 -5.5 -1.7 -7.8 9 9 A F E -a 43 0A 47 33,-2.8 35,-2.1 -2,-0.6 2,-0.4 -0.900 11.7-167.5-123.7 150.4 -5.8 -0.2 -4.3 10 10 A S E -a 44 0A 17 -2,-0.3 43,-1.6 33,-0.2 42,-1.1 -0.966 12.5-143.3-145.0 121.0 -7.7 2.8 -2.8 11 11 A I E -ab 45 53A 0 33,-2.6 35,-0.9 -2,-0.4 43,-0.2 -0.652 14.4-138.9 -81.3 143.4 -7.5 4.6 0.6 12 12 A D - 0 0 67 41,-3.1 35,-0.3 -2,-0.3 42,-0.1 0.729 35.5-127.6 -64.3 -19.3 -10.7 6.0 2.2 13 13 A K + 0 0 113 40,-0.3 41,-0.1 33,-0.2 34,-0.1 0.922 40.2 175.0 52.0 59.6 -8.6 9.1 3.3 14 14 A F - 0 0 130 39,-0.2 40,-0.1 1,-0.1 -1,-0.0 0.593 60.0 -91.1 -66.1 -9.9 -9.8 8.5 6.8 15 15 A K - 0 0 165 0, 0.0 -1,-0.1 0, 0.0 2,-0.0 -0.613 57.3-167.3 127.1 -50.5 -7.5 11.4 7.9 16 16 A a - 0 0 26 39,-0.3 3,-0.1 40,-0.1 41,-0.0 -0.210 20.9-120.5 57.7-163.1 -4.3 9.5 8.7 17 17 A N S S+ 0 0 130 1,-0.7 2,-0.2 2,-0.0 -1,-0.1 0.573 79.2 6.2-137.7 -56.8 -1.4 11.3 10.7 18 18 A S S S+ 0 0 41 46,-0.1 -1,-0.7 2,-0.0 42,-0.0 -0.583 82.4 90.7-113.3-157.2 1.8 11.3 8.6 19 19 A E + 0 0 25 -2,-0.2 2,-0.1 -3,-0.1 45,-0.1 0.666 43.5 120.0 59.8 125.9 2.5 10.2 5.0 20 20 A A > + 0 0 53 0, 0.0 4,-3.1 0, 0.0 5,-0.3 -0.290 67.1 34.1-168.1 -90.8 2.1 12.8 2.3 21 21 A K H > S+ 0 0 168 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.854 127.8 30.7 -50.7 -79.2 5.1 13.9 0.0 22 22 A Y H >>S+ 0 0 49 2,-0.2 4,-1.1 3,-0.2 5,-0.5 0.826 121.0 57.3 -50.5 -32.7 7.1 10.6 -0.4 23 23 A Y H >>>S+ 0 0 5 2,-0.2 4,-2.4 3,-0.2 5,-1.5 0.990 114.2 34.4 -63.8 -62.4 3.8 8.7 -0.1 24 24 A L H 3<5S+ 0 0 85 -4,-3.1 4,-0.4 1,-0.3 -2,-0.2 0.915 119.4 52.9 -59.6 -42.3 2.0 10.5 -3.0 25 25 A N H 3<5S+ 0 0 110 -4,-2.9 -1,-0.3 -5,-0.3 -2,-0.2 0.578 128.1 17.0 -64.4 -26.5 5.3 10.8 -5.0 26 26 A I H <<5S+ 0 0 15 -3,-1.5 -3,-0.2 -4,-1.1 -2,-0.2 0.713 134.9 28.3-121.1 -52.2 6.1 7.0 -4.7 27 27 A I T < S+ 0 0 129 -2,-1.5 4,-1.6 1,-0.2 2,-1.3 0.379 89.2 152.0 58.4 25.7 3.9 -1.9 -17.1 35 35 A D T 4 + 0 0 112 2,-0.2 2,-0.2 3,-0.1 -1,-0.2 0.112 66.5 46.8 -78.5 27.9 6.8 -4.5 -16.5 36 36 A L T >4 S- 0 0 57 -2,-1.3 3,-3.2 -4,-0.1 -1,-0.1 -0.734 136.5 -56.2-173.2 85.8 4.3 -7.4 -15.9 37 37 A N T 34 S- 0 0 139 1,-0.3 -2,-0.2 -2,-0.2 -3,-0.1 0.532 94.9 -68.6 41.1 45.8 1.5 -7.5 -18.5 38 38 A D T 3< S+ 0 0 103 -4,-1.6 -1,-0.3 1,-0.1 -3,-0.1 0.646 114.1 112.9 46.5 29.9 0.4 -3.9 -17.9 39 39 A S < + 0 0 4 -3,-3.2 -33,-1.0 -5,-0.2 -32,-0.5 -0.338 39.2 144.4-124.4 54.0 -0.9 -5.1 -14.4 40 40 A P - 0 0 10 0, 0.0 -33,-2.4 0, 0.0 2,-0.7 0.370 60.3 -70.5 -77.4-157.1 1.4 -3.3 -11.7 41 41 A L E +aD 7 31A 13 -10,-0.8 -10,-1.9 -35,-0.1 2,-0.5 -0.908 55.4 174.0-104.5 102.2 0.7 -2.0 -8.2 42 42 A K E +aD 8 30A 85 -35,-2.8 -33,-2.8 -2,-0.7 2,-0.4 -0.962 2.8 176.4-118.0 117.5 -1.5 1.2 -8.5 43 43 A F E -aD 9 29A 8 -14,-1.9 -14,-0.8 -16,-0.9 2,-0.3 -0.984 6.0-168.9-121.7 141.3 -2.9 2.9 -5.4 44 44 A I E -a 10 0A 60 -35,-2.1 -33,-2.6 -2,-0.4 2,-0.4 -0.782 18.3-122.2-122.2 162.9 -4.9 6.2 -5.1 45 45 A L E -a 11 0A 55 -2,-0.3 3,-0.3 -35,-0.2 -33,-0.1 -0.873 64.2 -18.5-113.3 134.6 -6.1 8.5 -2.2 46 46 A S S S+ 0 0 49 -35,-0.9 2,-0.4 -2,-0.4 -33,-0.2 0.306 113.4 22.0 59.6 167.0 -9.7 9.4 -1.3 47 47 A T > + 0 0 113 -35,-0.3 4,-0.6 1,-0.2 -1,-0.2 -0.073 55.1 164.6 54.3 -88.2 -12.9 9.2 -3.4 48 48 A S T 4 S- 0 0 46 -2,-0.4 2,-1.5 -3,-0.3 -1,-0.2 0.736 79.8 -81.2 42.2 35.8 -11.9 6.5 -6.1 49 49 A D T 4 S+ 0 0 165 1,-0.0 -1,-0.3 2,-0.0 2,-0.1 -0.129 120.7 7.9 64.4 -37.6 -15.7 6.2 -6.8 50 50 A D T 4 S- 0 0 125 -2,-1.5 -2,-0.1 -3,-0.2 -38,-0.1 -0.532 81.9-156.2-168.0 92.2 -16.0 3.9 -3.7 51 51 A S < + 0 0 19 -4,-0.6 -40,-0.1 -39,-0.1 -39,-0.1 -0.289 13.7 179.4 -72.7 152.6 -13.0 3.5 -1.4 52 52 A D + 0 0 43 -42,-1.1 18,-2.0 1,-0.1 2,-0.6 0.501 48.4 92.6-130.3 -26.3 -12.4 0.4 0.8 53 53 A Y E -bE 11 69A 12 -43,-1.6 -41,-3.1 16,-0.2 2,-0.5 -0.839 60.5-147.5 -77.7 127.4 -9.2 0.7 2.8 54 54 A I E - E 0 68A 22 14,-3.1 14,-2.4 -2,-0.6 2,-0.9 -0.775 17.3-128.9 -98.9 117.8 -9.4 2.3 6.3 55 55 A a E + E 0 67A 3 -2,-0.5 -39,-0.3 12,-0.2 12,-0.2 -0.664 31.3 179.1 -67.4 97.5 -6.3 4.3 7.2 56 56 A K E - 0 0 109 10,-0.9 2,-0.3 -2,-0.9 11,-0.2 0.985 48.6 -55.3 -64.2 -75.9 -5.5 2.8 10.7 57 57 A Y E - E 0 66A 111 9,-1.6 9,-2.4 -40,-0.0 -1,-0.3 -0.965 49.4 -93.6-168.3 166.7 -2.3 4.6 11.7 58 58 A I E - E 0 65A 27 -2,-0.3 2,-0.6 7,-0.2 7,-0.2 -0.641 23.3-141.1 -91.7 148.3 1.3 5.5 10.8 59 59 A N E > - E 0 64A 29 5,-3.5 5,-1.6 -2,-0.3 3,-0.3 -0.904 5.5-165.2-115.6 105.3 4.5 3.7 11.8 60 60 A T T 5S+ 0 0 116 -2,-0.6 3,-0.2 1,-0.2 -1,-0.1 0.237 74.6 90.6 -65.4 14.1 7.4 6.0 12.6 61 61 A E T 5S- 0 0 142 1,-0.2 2,-0.4 3,-0.2 -1,-0.2 0.984 112.8 -9.4 -73.2 -80.4 9.6 2.7 12.3 62 62 A H T 5S- 0 0 126 -3,-0.3 -1,-0.2 2,-0.0 19,-0.1 -0.802 107.6 -88.4-122.6 64.6 10.5 2.8 8.5 63 63 A K T 5S+ 0 0 107 -2,-0.4 18,-0.5 -3,-0.2 2,-0.2 0.498 85.7 139.5 35.0 50.2 8.2 5.7 7.4 64 64 A Q E < -EF 59 80A 3 -5,-1.6 -5,-3.5 16,-0.2 2,-0.4 -0.641 46.8-134.8-123.8 160.2 5.3 3.3 6.6 65 65 A L E -EF 58 79A 0 14,-1.7 14,-1.7 -7,-0.2 2,-0.5 -0.935 8.6-150.6-122.8 141.4 1.5 3.2 7.0 66 66 A T E +EF 57 78A 6 -9,-2.4 -9,-1.6 -2,-0.4 -10,-0.9 -0.937 24.1 173.2-113.9 121.7 -0.7 0.3 8.3 67 67 A L E -EF 55 77A 2 10,-2.8 10,-3.4 -2,-0.5 2,-0.4 -0.938 21.0-142.3-130.4 153.7 -4.2 0.0 6.9 68 68 A Y E -EF 54 76A 60 -14,-2.4 -14,-3.1 -2,-0.3 2,-0.6 -0.956 15.2-131.8-125.7 132.7 -7.2 -2.5 7.0 69 69 A N E > -EF 53 75A 33 6,-2.2 6,-1.1 -2,-0.4 4,-0.9 -0.791 11.4-169.3 -86.2 119.3 -9.7 -3.5 4.3 70 70 A K T 4 S+ 0 0 140 -18,-2.0 -17,-0.1 -2,-0.6 -1,-0.1 0.255 76.7 79.0 -88.6 15.9 -13.4 -3.4 5.2 71 71 A N T 4 S+ 0 0 109 -19,-0.2 -1,-0.2 4,-0.1 -18,-0.1 0.025 105.9 25.5-109.0 24.9 -14.3 -5.2 1.9 72 72 A N T 4 S- 0 0 120 -3,-0.5 -2,-0.1 1,-0.0 0, 0.0 0.356 115.7 -84.7-145.6 -67.7 -13.3 -8.7 3.2 73 73 A S S < S- 0 0 92 -4,-0.9 20,-0.0 0, 0.0 -1,-0.0 -0.139 96.7 -15.2-178.8 -59.3 -13.5 -9.0 7.1 74 74 A S + 0 0 19 -3,-0.1 20,-1.9 2,-0.0 2,-0.9 -0.386 68.4 167.1-166.7 69.9 -10.2 -7.7 8.8 75 75 A I E -FG 69 93A 20 -6,-1.1 -6,-2.2 18,-0.2 2,-0.5 -0.736 11.9-171.4-104.1 102.5 -7.3 -7.3 6.3 76 76 A V E -FG 68 92A 30 16,-1.2 16,-1.8 -2,-0.9 2,-0.4 -0.755 3.6-173.6-100.8 117.9 -4.4 -5.4 7.8 77 77 A I E -FG 67 91A 10 -10,-3.4 -10,-2.8 -2,-0.5 2,-0.5 -0.982 9.4-162.2-114.3 133.4 -1.6 -4.4 5.3 78 78 A E E +FG 66 90A 62 12,-1.4 12,-1.2 -2,-0.4 2,-0.3 -0.970 19.5 170.7-121.1 113.6 1.7 -2.8 6.3 79 79 A I E -FG 65 89A 18 -14,-1.7 -14,-1.7 -2,-0.5 2,-0.5 -0.998 23.8-144.6-130.4 140.3 3.6 -1.1 3.5 80 80 A F E -FG 64 88A 21 8,-1.3 8,-1.2 -2,-0.3 -16,-0.2 -0.920 10.4-174.7-112.3 131.4 6.7 1.1 3.3 81 81 A I + 0 0 0 -18,-0.5 6,-0.2 -2,-0.5 -54,-0.1 -0.950 24.9 143.9-122.7 87.5 7.0 3.9 0.7 82 82 A P - 0 0 27 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.617 44.7-119.4 -87.1-100.1 10.5 5.5 0.9 83 83 A N S S+ 0 0 91 -57,-0.1 24,-0.1 -58,-0.0 -57,-0.0 -0.824 79.0 85.4 177.9-158.5 12.1 6.6 -2.5 84 84 A D S S- 0 0 137 -2,-0.2 22,-0.0 1,-0.1 0, 0.0 0.764 124.3 -56.8 42.5 39.0 15.4 5.7 -4.3 85 85 A N S S+ 0 0 63 1,-0.2 2,-0.2 21,-0.1 -1,-0.1 0.980 102.3 123.9 57.3 87.4 13.5 2.7 -5.8 86 86 A K + 0 0 112 20,-0.1 2,-0.3 2,-0.0 20,-0.2 -0.842 20.4 153.1-171.2 132.3 12.1 0.7 -2.9 87 87 A I E - H 0 105A 1 18,-1.0 18,-2.1 -2,-0.2 2,-0.4 -0.885 19.7-154.7-156.4 146.3 8.8 -0.6 -1.4 88 88 A L E -GH 80 104A 44 -8,-1.2 -8,-1.3 -2,-0.3 2,-0.4 -0.979 6.5-157.2-123.0 137.7 7.7 -3.5 0.8 89 89 A L E +GH 79 103A 29 14,-2.1 14,-1.6 -2,-0.4 2,-0.4 -0.952 12.0 177.5-114.3 126.4 4.2 -5.2 0.9 90 90 A T E -G 78 0A 20 -12,-1.2 -12,-1.4 -2,-0.4 2,-0.4 -0.998 10.1-160.5-128.8 139.1 2.9 -7.2 3.9 91 91 A I E +G 77 0A 73 -2,-0.4 8,-0.7 -14,-0.2 9,-0.4 -0.903 20.0 154.9-120.4 131.2 -0.6 -8.9 4.3 92 92 A M E -GI 76 98A 84 -16,-1.8 -16,-1.2 -2,-0.4 2,-0.4 -0.938 28.2-139.6-142.7 162.4 -2.2 -9.9 7.7 93 93 A N E > -G 75 0A 34 4,-1.2 3,-2.1 -2,-0.3 -18,-0.2 -0.964 11.0-145.8-132.7 128.6 -5.7 -10.5 9.1 94 94 A T T 3 S+ 0 0 88 -20,-1.9 -19,-0.1 -2,-0.4 -1,-0.1 0.577 108.8 34.4 -59.9 -23.3 -7.0 -9.5 12.5 95 95 A E T 3 S+ 0 0 143 -21,-0.4 -1,-0.3 2,-0.1 2,-0.2 0.060 130.8 15.3-121.2 27.6 -9.2 -12.7 12.5 96 96 A A S < S- 0 0 68 -3,-2.1 -3,-0.2 -22,-0.2 2,-0.1 -0.673 94.7 -42.8-165.7-150.1 -6.9 -15.1 10.5 97 97 A L + 0 0 154 -2,-0.2 -4,-1.2 -5,-0.1 2,-0.3 -0.160 49.1 137.4 -91.5-176.0 -3.2 -15.5 9.4 98 98 A G B +I 92 0A 16 -6,-0.3 -6,-0.3 1,-0.1 -1,-0.0 -0.923 32.5 95.3 173.9-149.0 -0.5 -13.2 7.8 99 99 A T S S+ 0 0 106 -8,-0.7 -7,-0.1 -2,-0.3 -1,-0.1 0.782 72.3 91.9 38.4 55.4 3.3 -12.6 8.2 100 100 A S S S+ 0 0 102 -9,-0.4 -1,-0.1 -3,-0.1 -8,-0.1 0.567 74.6 39.5-136.6 -59.5 4.4 -15.0 5.4 101 101 A P + 0 0 74 0, 0.0 -11,-0.1 0, 0.0 -3,-0.0 0.991 61.5 173.6 -69.4 -77.8 4.8 -13.5 1.8 102 102 A R - 0 0 159 -13,-0.2 2,-0.6 1,-0.1 -12,-0.2 0.935 18.3-151.3 58.0 107.7 6.4 -9.9 2.0 103 103 A M E -H 89 0A 98 -14,-1.6 -14,-2.1 2,-0.0 2,-0.7 -0.922 9.3-169.0-111.6 115.2 7.3 -8.5 -1.4 104 104 A T E +H 88 0A 96 -2,-0.6 2,-0.3 -16,-0.2 -16,-0.2 -0.912 21.5 167.4-106.6 97.0 10.2 -6.0 -1.6 105 105 A F E -H 87 0A 45 -18,-2.1 -18,-1.0 -2,-0.7 2,-0.3 -0.863 23.7-140.6-118.5 140.3 10.1 -4.5 -5.0 106 106 A I - 0 0 60 -2,-0.3 2,-2.0 -20,-0.2 -20,-0.1 -0.718 32.8 -97.6-109.3 148.9 11.9 -1.4 -6.3 107 107 A K S S+ 0 0 68 -2,-0.3 2,-0.1 2,-0.1 -76,-0.0 -0.590 113.6 8.6 -68.9 77.2 10.8 1.5 -8.6 108 108 A H 0 0 99 -2,-2.0 -1,-0.0 -23,-0.0 -77,-0.0 0.330 360.0 360.0 107.9 128.6 12.3 -0.2 -11.7 109 109 A K 0 0 202 -2,-0.1 -2,-0.1 -4,-0.1 -24,-0.0 -0.202 360.0 360.0 75.6 360.0 13.7 -3.8 -11.5