==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CHAPERONE 03-SEP-03 1QWX . COMPND 2 MOLECULE: CYSTEINE PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR C.K.BROWN,Z.-Y.GU,N.NICKERSON,M.J.MCGAVIN,D.H.OHLENDORF,C.A. . 216 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12848.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 167 77.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 38.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.9 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 . 2 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 . 24 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.9 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 0 0 2 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 . 0 0 2 0 0 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 PARALLEL BRIDGES PER LADDER . 0 2 1 2 3 3 0 2 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 0 0 0 0 0 0 0 0 1 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 X 0 0 119 0, 0.0 2,-0.2 0, 0.0 113,-0.2 0.000 360.0 360.0 360.0 135.2 30.8 45.6 50.7 2 2 A Y E -A 113 0A 27 111,-2.5 111,-2.7 36,-0.0 2,-0.4 -0.650 360.0-110.0 -98.9 162.4 30.2 44.2 54.2 3 3 A Q E -Ab 112 38A 92 34,-2.4 36,-3.4 -2,-0.2 2,-0.5 -0.790 32.9-151.8 -86.2 136.3 32.1 44.9 57.3 4 4 A L E -Ab 111 39A 2 107,-2.6 107,-2.4 -2,-0.4 2,-0.4 -0.958 9.8-168.4-118.3 119.6 34.2 41.9 58.4 5 5 A Q E - b 0 40A 24 34,-2.6 36,-2.6 -2,-0.5 2,-0.4 -0.874 12.2-144.0-104.5 134.0 35.0 41.3 62.1 6 6 A F E - b 0 41A 11 -2,-0.4 2,-0.5 34,-0.2 36,-0.2 -0.850 11.4-170.3 -98.2 134.2 37.6 38.8 63.2 7 7 A I E - b 0 42A 0 34,-2.9 36,-2.5 -2,-0.4 2,-0.8 -0.956 4.1-171.7-122.3 107.3 37.1 36.7 66.3 8 8 A N E -cb 52 43A 10 43,-2.6 45,-2.3 -2,-0.5 2,-0.4 -0.871 11.7-152.6-102.9 100.8 40.3 34.8 67.2 9 9 A L E -cb 53 44A 0 34,-2.6 36,-1.7 -2,-0.8 2,-0.6 -0.598 8.7-152.1 -72.5 127.0 39.5 32.4 70.1 10 10 A V E +c 54 0A 29 43,-2.7 45,-0.5 -2,-0.4 2,-0.3 -0.902 36.1 129.5-108.7 114.1 42.7 31.7 72.1 11 11 A Y - 0 0 36 -2,-0.6 2,-0.9 34,-0.5 3,-0.1 -0.969 58.6-114.7-160.0 150.2 42.8 28.4 73.9 12 12 A D > - 0 0 78 -2,-0.3 3,-1.5 1,-0.2 4,-0.1 -0.782 26.1-167.8 -88.5 105.1 45.1 25.4 74.3 13 13 A T G > S+ 0 0 46 -2,-0.9 3,-1.5 1,-0.3 -1,-0.2 0.721 78.9 73.9 -71.2 -18.4 43.2 22.6 72.6 14 14 A T G 3 S+ 0 0 108 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.703 97.4 51.5 -66.4 -16.4 45.6 20.0 74.1 15 15 A K G < S+ 0 0 155 -3,-1.5 -1,-0.3 2,-0.1 2,-0.2 0.363 96.1 87.9 -99.5 1.4 43.9 20.6 77.4 16 16 A L S < S- 0 0 43 -3,-1.5 2,-0.1 -4,-0.1 -5,-0.0 -0.662 77.1-115.0 -99.8 155.4 40.3 20.2 76.2 17 17 A T > - 0 0 75 -2,-0.2 4,-2.5 1,-0.1 5,-0.2 -0.484 30.4-111.5 -78.0 158.6 38.1 17.1 75.9 18 18 A H H > S+ 0 0 142 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.875 120.5 54.4 -53.8 -40.7 37.0 15.9 72.5 19 19 A L H > S+ 0 0 95 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.922 108.2 49.1 -62.6 -44.6 33.4 16.9 73.5 20 20 A E H > S+ 0 0 60 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.928 112.0 47.7 -58.9 -47.2 34.6 20.4 74.3 21 21 A Q H X S+ 0 0 49 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.906 108.8 54.5 -61.9 -43.7 36.5 20.7 71.0 22 22 A T H X S+ 0 0 58 -4,-2.5 4,-0.9 -5,-0.2 -1,-0.2 0.908 109.7 47.7 -56.8 -41.7 33.5 19.4 69.0 23 23 A N H >< S+ 0 0 4 -4,-2.0 3,-0.8 2,-0.2 4,-0.3 0.940 113.1 46.0 -70.9 -43.1 31.3 22.1 70.5 24 24 A I H >< S+ 0 0 0 -4,-2.4 3,-2.2 1,-0.2 4,-0.4 0.921 106.5 61.7 -61.2 -40.0 33.7 25.0 69.9 25 25 A N H >< S+ 0 0 89 -4,-2.7 3,-1.1 1,-0.3 -1,-0.2 0.740 86.5 73.2 -63.5 -22.4 34.2 23.7 66.4 26 26 A L T << S+ 0 0 44 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.690 100.6 46.2 -59.7 -22.9 30.5 24.2 65.5 27 27 A F T < S+ 0 0 0 -3,-2.2 -1,-0.2 -4,-0.3 15,-0.2 0.531 84.7 111.1-101.1 -9.9 31.2 28.0 65.5 28 28 A X < + 0 0 34 -3,-1.1 2,-0.3 -4,-0.4 15,-0.2 -0.421 56.2 49.9 -67.8 137.8 34.4 28.1 63.4 29 29 A G E S-D 42 0A 18 13,-2.6 13,-2.8 -2,-0.1 2,-0.5 -0.881 89.0 -44.5 140.1-164.3 34.1 29.6 60.0 30 30 A N E +D 41 0A 20 -2,-0.3 78,-3.0 11,-0.2 2,-0.3 -0.933 54.6 178.2-112.6 125.4 33.0 32.6 57.9 31 31 A W E -DE 40 107A 0 9,-2.7 9,-2.4 -2,-0.5 2,-0.3 -0.905 7.7-167.7-133.1 151.5 29.5 33.9 58.6 32 32 A S E -DE 39 106A 13 74,-2.5 74,-2.9 -2,-0.3 2,-0.4 -0.983 16.6-155.8-144.5 152.7 27.3 36.7 57.4 33 33 A N E >> -D 38 0A 25 5,-2.5 5,-1.8 -2,-0.3 4,-0.8 -0.988 10.4-159.5-128.9 118.2 24.1 38.6 58.1 34 34 A H T >45S+ 0 0 122 -2,-0.4 3,-0.6 1,-0.2 -1,-0.1 0.895 88.7 52.3 -63.9 -44.3 22.5 40.3 55.1 35 35 A Q T 345S+ 0 0 174 1,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.888 116.7 39.2 -65.8 -37.9 20.4 42.9 57.0 36 36 A L T 345S- 0 0 98 2,-0.2 -1,-0.3 -33,-0.0 -2,-0.2 0.553 99.5-133.8 -83.7 -12.1 23.4 44.1 58.9 37 37 A Q T <<5 + 0 0 108 -4,-0.8 -34,-2.4 -3,-0.6 2,-0.4 0.922 62.9 134.7 53.5 48.3 25.9 43.9 56.0 38 38 A K E < -bD 3 33A 38 -5,-1.8 -5,-2.5 -36,-0.2 2,-0.3 -0.980 39.1-169.5-132.8 136.8 28.2 42.3 58.5 39 39 A S E -bD 4 32A 0 -36,-3.4 -34,-2.6 -2,-0.4 2,-0.4 -0.934 5.9-158.6-121.0 150.1 30.4 39.2 58.3 40 40 A I E -bD 5 31A 0 -9,-2.4 -9,-2.7 -2,-0.3 2,-0.6 -0.988 5.8-157.1-126.2 137.7 32.3 37.5 61.1 41 41 A C E -bD 6 30A 1 -36,-2.6 -34,-2.9 -2,-0.4 2,-0.6 -0.964 13.1-167.4-112.8 109.8 35.3 35.2 60.8 42 42 A I E +bD 7 29A 1 -13,-2.8 -13,-2.6 -2,-0.6 2,-0.3 -0.891 20.3 158.6-102.5 119.6 35.6 32.9 63.8 43 43 A R E -b 8 0A 81 -36,-2.5 -34,-2.6 -2,-0.6 2,-0.9 -0.914 50.2-106.5-136.7 160.7 38.9 31.1 64.1 44 44 A H E +b 9 0A 83 -2,-0.3 -34,-0.2 -36,-0.2 -36,-0.1 -0.854 53.1 173.3 -87.0 106.0 41.1 29.4 66.5 45 45 A G - 0 0 12 -36,-1.7 -34,-0.5 -2,-0.9 2,-0.2 -0.032 14.5-153.5 -95.2-158.9 43.9 32.0 66.9 46 46 A D > - 0 0 83 -36,-0.1 3,-1.9 4,-0.1 -1,-0.1 -0.861 46.6 -57.2-160.1-165.4 46.9 32.1 69.3 47 47 A D T 3 S+ 0 0 140 1,-0.3 5,-0.1 -2,-0.2 -37,-0.0 0.661 128.3 57.8 -65.3 -16.9 49.3 34.6 71.0 48 48 A T T 3 S+ 0 0 122 2,-0.0 -1,-0.3 0, 0.0 2,-0.1 0.617 90.5 102.0 -85.1 -11.1 50.3 36.0 67.6 49 49 A S < - 0 0 26 -3,-1.9 3,-0.2 1,-0.1 2,-0.2 -0.325 62.1-143.9 -75.6 149.7 46.8 36.9 66.7 50 50 A H S S+ 0 0 154 1,-0.2 -42,-0.1 -2,-0.1 -4,-0.1 -0.456 85.3 42.1 -85.7 174.0 45.1 40.3 66.9 51 51 A N S S- 0 0 87 -2,-0.2 -43,-2.6 1,-0.2 2,-0.2 0.891 83.8-175.2 55.4 48.5 41.4 40.4 67.9 52 52 A Q E -c 8 0A 53 -3,-0.2 18,-1.8 -45,-0.2 2,-0.3 -0.531 9.6-170.7 -83.9 139.4 41.9 37.8 70.7 53 53 A Y E -cF 9 69A 19 -45,-2.3 -43,-2.7 16,-0.2 2,-0.4 -0.974 14.8-140.7-130.4 146.1 39.1 36.4 72.8 54 54 A H E -cF 10 68A 105 14,-2.7 14,-2.2 -2,-0.3 2,-0.4 -0.897 21.6-126.3-106.2 129.4 39.0 34.3 75.9 55 55 A I E - F 0 67A 22 -45,-0.5 12,-0.3 -2,-0.4 3,-0.1 -0.664 23.7-177.7 -78.1 129.2 36.4 31.5 76.3 56 56 A L E + 0 0 86 10,-2.8 2,-0.3 -2,-0.4 11,-0.2 0.785 67.2 2.1 -93.0 -34.7 34.4 31.9 79.5 57 57 A F E - F 0 66A 117 9,-1.6 9,-2.3 2,-0.0 2,-0.5 -0.984 49.4-157.2-158.2 140.8 32.3 28.8 79.2 58 58 A I E - F 0 65A 26 -2,-0.3 2,-1.0 7,-0.2 7,-0.2 -0.979 15.9-161.0-120.3 108.3 31.7 25.8 76.8 59 59 A D E >> + F 0 64A 26 5,-3.2 5,-1.7 -2,-0.5 4,-1.2 -0.817 14.1 175.6 -94.4 99.0 28.2 24.4 77.3 60 60 A T T 45S+ 0 0 47 -2,-1.0 -1,-0.2 1,-0.2 5,-0.0 0.632 76.7 58.9 -81.1 -13.1 28.4 20.9 75.8 61 61 A A T 45S+ 0 0 71 1,-0.1 -1,-0.2 -3,-0.1 -2,-0.1 0.881 121.9 22.3 -75.5 -36.0 24.8 20.2 76.9 62 62 A H T 45S- 0 0 128 2,-0.1 19,-0.3 -3,-0.1 -2,-0.2 0.374 102.8-116.1-117.9 1.4 23.3 23.0 74.9 63 63 A Q T <5 + 0 0 64 -4,-1.2 18,-1.7 1,-0.2 2,-0.4 0.974 68.5 134.2 58.3 57.2 25.9 23.8 72.2 64 64 A R E < -FG 59 80A 88 -5,-1.7 -5,-3.2 16,-0.2 2,-0.4 -0.994 36.3-167.3-134.4 141.3 26.7 27.3 73.5 65 65 A I E -FG 58 79A 0 14,-1.8 14,-2.7 -2,-0.4 2,-0.4 -0.981 4.6-160.3-126.1 145.8 30.0 29.1 74.0 66 66 A K E +FG 57 78A 71 -9,-2.3 -10,-2.8 -2,-0.4 -9,-1.6 -0.978 22.1 156.9-121.4 140.4 30.5 32.4 75.9 67 67 A F E -FG 55 77A 0 10,-2.2 10,-3.0 -2,-0.4 2,-0.3 -0.970 21.2-157.9-156.2 164.3 33.6 34.5 75.4 68 68 A S E -FG 54 76A 2 -14,-2.2 -14,-2.7 -2,-0.3 5,-0.2 -0.969 36.6 -89.2-145.0 158.9 34.9 38.0 75.8 69 69 A S E > -FG 53 72A 29 3,-0.7 3,-0.8 6,-0.5 -16,-0.2 -0.376 49.0-108.7 -65.5 150.4 37.7 40.1 74.3 70 70 A I T 3 S+ 0 0 65 -18,-1.8 3,-0.2 1,-0.2 -1,-0.1 0.890 112.7 23.4 -49.1 -48.9 40.8 39.7 76.4 71 71 A D T 3 S+ 0 0 150 1,-0.2 2,-0.3 2,-0.0 -1,-0.2 0.311 116.2 64.7-104.2 2.3 40.8 43.3 78.0 72 72 A N E X +G 69 0A 82 -3,-0.8 3,-1.1 1,-0.1 -3,-0.7 -0.619 49.7 158.1-127.5 76.5 37.1 44.1 77.6 73 73 A E E 3 + 0 0 119 -2,-0.3 -1,-0.1 1,-0.2 -3,-0.1 0.415 59.1 83.0 -84.7 2.3 35.2 41.7 79.8 74 74 A E E 3 S+ 0 0 113 1,-0.2 20,-0.8 19,-0.1 2,-0.6 0.759 85.7 62.5 -72.3 -27.5 32.1 44.0 80.1 75 75 A I E < S- H 0 93A 67 -3,-1.1 -6,-0.5 18,-0.2 2,-0.5 -0.907 72.0-166.6-106.9 111.6 30.8 42.7 76.8 76 76 A I E -GH 68 92A 23 16,-2.3 16,-2.9 -2,-0.6 2,-0.5 -0.822 6.4-153.5 -99.5 126.6 30.0 39.0 76.7 77 77 A Y E -GH 67 91A 32 -10,-3.0 -10,-2.2 -2,-0.5 2,-0.4 -0.857 9.7-168.1 -94.1 134.2 29.4 37.2 73.4 78 78 A I E -GH 66 90A 11 12,-2.4 12,-2.6 -2,-0.5 2,-0.4 -0.994 1.1-164.9-124.6 125.5 27.2 34.2 73.4 79 79 A L E -GH 65 89A 0 -14,-2.7 -14,-1.8 -2,-0.4 2,-0.4 -0.907 3.9-169.6-109.0 137.6 27.0 31.9 70.4 80 80 A D E -GH 64 88A 30 8,-2.1 8,-2.8 -2,-0.4 2,-0.4 -0.963 22.1-120.0-125.4 144.5 24.3 29.3 70.0 81 81 A Y E + H 0 87A 88 -18,-1.7 6,-0.2 -2,-0.4 3,-0.1 -0.657 34.4 162.3 -84.2 133.4 24.1 26.5 67.4 82 82 A D E - 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0 0 119 -2,-0.1 2,-0.6 -7,-0.1 -7,-0.1 -0.976 29.2-147.1-120.3 127.7 17.9 41.8 76.0 100 100 A S - 0 0 61 -2,-0.4 3,-0.1 -9,-0.1 -2,-0.0 -0.844 35.3-123.1 -81.7 123.9 19.9 42.3 72.8 101 101 A R - 0 0 201 -2,-0.6 -10,-0.2 1,-0.1 2,-0.1 -0.469 27.3-107.3 -65.7 142.6 18.2 39.7 70.5 102 102 A P - 0 0 52 0, 0.0 2,-0.4 0, 0.0 -12,-0.3 -0.422 33.4-131.0 -63.2 151.3 20.7 37.2 69.2 103 103 A I E - I 0 89A 56 -14,-2.6 -14,-2.4 -2,-0.1 2,-0.5 -0.869 12.6-126.6-109.5 132.5 21.4 37.7 65.5 104 104 A V E - I 0 88A 68 -2,-0.4 2,-0.4 -16,-0.2 -16,-0.2 -0.709 24.7-167.4 -82.1 126.8 21.3 34.8 63.0 105 105 A Y E - I 0 87A 7 -18,-3.1 -18,-2.1 -2,-0.5 2,-0.4 -0.938 7.5-148.5-114.5 138.3 24.5 34.4 60.9 106 106 A E E -EI 32 86A 114 -74,-2.9 -74,-2.5 -2,-0.4 -20,-0.2 -0.830 25.9-105.0-107.6 142.8 24.6 32.2 57.9 107 107 A R E E 31 0A 71 -22,-2.5 -76,-0.3 -2,-0.4 -22,-0.0 -0.420 360.0 360.0 -68.6 134.2 27.7 30.3 56.7 108 108 A L 0 0 40 -78,-3.0 -78,-0.2 -2,-0.1 -1,-0.1 -0.624 360.0 360.0 -75.2 360.0 29.4 31.8 53.7 109 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 110 1 B X 0 0 103 0, 0.0 -105,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 150.8 37.4 45.7 60.7 111 2 B Y E -A 4 0A 23 -107,-2.4 -107,-2.6 36,-0.0 2,-0.5 -0.490 360.0-115.3 -93.4 165.3 38.1 44.7 57.1 112 3 B Q E -Aj 3 147A 98 34,-2.1 36,-2.7 -109,-0.2 2,-0.5 -0.901 29.2-149.8 -97.1 137.0 35.9 45.4 54.1 113 4 B L E -Aj 2 148A 0 -111,-2.7 -111,-2.5 -2,-0.5 2,-0.4 -0.961 9.4-165.5-115.5 122.1 34.5 42.2 52.6 114 5 B Q E - 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