==== 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 HYDROLASE INHIBITOR 12-FEB-03 1NYC . COMPND 2 MOLECULE: CYSTEINE PROTEASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR M.RZYCHON,R.FILIPEK,A.SABAT,K.KOSOWSKA,A.DUBIN,J.POTEMPA,M.B . 222 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12821.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 165 74.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 11.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 83 37.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.8 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 1.8 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 0.5 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 . 23 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.8 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 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 1 1 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 G 0 0 79 0, 0.0 119,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 177.8 7.0 -6.1 -15.1 2 0 A S - 0 0 72 1,-0.1 2,-0.3 117,-0.1 118,-0.3 -0.233 360.0-117.2 -66.2 153.5 5.4 -7.9 -12.2 3 1 A M - 0 0 75 116,-0.1 116,-0.2 1,-0.0 2,-0.2 -0.658 31.0-137.5 -81.4 147.3 2.5 -6.5 -10.2 4 2 A Y E -A 118 0A 30 114,-2.4 114,-2.3 -2,-0.3 2,-0.4 -0.555 16.1-108.8 -97.1 169.6 3.3 -5.9 -6.5 5 3 A Q E -Ab 117 40A 92 34,-2.0 36,-2.8 112,-0.2 2,-0.5 -0.862 32.6-149.9 -92.8 139.0 1.2 -6.6 -3.5 6 4 A L E -Ab 116 41A 1 110,-2.6 110,-2.4 -2,-0.4 2,-0.4 -0.964 9.7-167.3-117.9 120.9 -0.2 -3.4 -1.8 7 5 A Q E - b 0 42A 38 34,-2.6 36,-2.2 -2,-0.5 2,-0.4 -0.891 13.0-141.6-105.9 132.9 -0.8 -3.3 1.8 8 6 A F E - b 0 43A 7 -2,-0.4 2,-0.5 106,-0.3 36,-0.2 -0.790 11.9-169.4 -94.4 134.1 -2.9 -0.4 3.3 9 7 A I E - b 0 44A 3 34,-2.8 36,-2.3 -2,-0.4 2,-0.9 -0.944 4.2-173.2-121.5 103.7 -1.9 1.0 6.7 10 8 A N E -cb 54 45A 13 43,-2.8 45,-2.4 -2,-0.5 2,-0.4 -0.865 13.6-151.3-102.5 103.1 -4.6 3.3 7.9 11 9 A L E -cb 55 46A 0 34,-2.6 36,-2.4 -2,-0.9 2,-0.7 -0.620 8.5-152.0 -73.2 123.2 -3.3 5.0 11.0 12 10 A V E +cb 56 47A 17 43,-2.8 45,-0.5 -2,-0.4 2,-0.3 -0.889 36.3 130.5-106.2 116.1 -6.2 5.9 13.3 13 11 A Y - 0 0 40 -2,-0.7 2,-0.8 34,-0.5 3,-0.1 -0.978 57.9-112.7-161.7 148.9 -5.6 8.9 15.6 14 12 A D > - 0 0 87 -2,-0.3 3,-1.5 1,-0.2 4,-0.2 -0.835 23.9-162.0 -88.0 108.5 -7.3 12.1 16.6 15 13 A T G > S+ 0 0 50 -2,-0.8 3,-2.0 1,-0.3 -1,-0.2 0.834 83.6 69.7 -59.8 -32.0 -5.2 14.9 15.2 16 14 A T G 3 S+ 0 0 102 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.613 96.3 54.0 -68.8 -8.9 -6.7 17.5 17.6 17 15 A K G < S+ 0 0 158 -3,-1.5 -1,-0.3 2,-0.1 2,-0.3 0.452 94.7 86.3 -97.9 -2.9 -5.0 15.8 20.5 18 16 A L S < S- 0 0 40 -3,-2.0 2,-0.1 -4,-0.2 -5,-0.0 -0.665 77.4-114.0 -98.4 156.5 -1.4 15.9 19.1 19 17 A T > - 0 0 76 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.361 34.7-107.2 -76.1 163.9 1.2 18.6 19.2 20 18 A H H > S+ 0 0 158 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.912 121.3 50.8 -58.2 -41.8 2.2 20.3 16.0 21 19 A L H > S+ 0 0 90 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.874 107.4 52.9 -70.3 -34.5 5.5 18.5 16.1 22 20 A E H > S+ 0 0 58 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.926 110.2 49.1 -64.7 -38.3 3.8 15.1 16.6 23 21 A Q H X S+ 0 0 56 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.934 109.4 52.4 -63.4 -44.2 1.7 15.8 13.6 24 22 A T H X S+ 0 0 73 -4,-2.5 4,-1.0 1,-0.2 -1,-0.2 0.921 109.4 49.9 -52.3 -47.8 4.8 16.8 11.6 25 23 A N H >< S+ 0 0 4 -4,-2.3 3,-0.7 2,-0.2 4,-0.3 0.913 110.1 47.4 -67.8 -42.5 6.4 13.5 12.5 26 24 A I H >X S+ 0 0 0 -4,-2.2 3,-2.4 1,-0.2 4,-0.6 0.942 106.8 61.1 -61.6 -39.3 3.4 11.3 11.5 27 25 A N H >< S+ 0 0 94 -4,-2.6 3,-0.7 1,-0.3 -1,-0.2 0.745 88.3 70.1 -62.8 -26.4 3.3 13.3 8.3 28 26 A L T << S+ 0 0 39 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.689 104.5 42.9 -57.7 -23.4 6.8 12.2 7.3 29 27 A F T <4 S+ 0 0 0 -3,-2.4 15,-0.2 -4,-0.3 -1,-0.2 0.561 83.7 111.3-106.2 -10.3 5.4 8.6 6.7 30 28 A I << + 0 0 39 -3,-0.7 2,-0.3 -4,-0.6 15,-0.2 -0.459 58.7 58.8 -69.5 133.1 2.2 9.4 4.9 31 29 A G E S-D 44 0A 8 13,-2.4 13,-2.8 -2,-0.2 2,-0.5 -0.936 88.0 -54.9 147.2-170.2 2.4 8.2 1.3 32 30 A N E +D 43 0A 13 -2,-0.3 78,-2.8 11,-0.2 2,-0.3 -0.949 53.4 175.6-113.7 126.6 2.9 5.4 -1.1 33 31 A W E -DE 42 109A 0 9,-2.8 9,-2.2 -2,-0.5 2,-0.3 -0.912 9.5-163.5-133.9 153.8 6.1 3.4 -0.7 34 32 A S E -DE 41 108A 18 74,-2.3 74,-2.7 -2,-0.3 2,-0.4 -0.986 15.7-156.6-145.2 155.4 7.7 0.4 -2.2 35 33 A N E >> -D 40 0A 21 5,-2.7 5,-1.7 -2,-0.3 4,-0.9 -0.988 11.1-157.5-128.3 116.9 10.4 -2.2 -1.8 36 34 A H T 45S+ 0 0 136 -2,-0.4 -1,-0.1 1,-0.2 71,-0.0 0.846 89.1 54.5 -63.3 -39.0 11.6 -4.0 -4.9 37 35 A Q T 45S+ 0 0 161 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.867 116.4 36.9 -66.1 -39.3 13.0 -7.1 -3.3 38 36 A L T 45S- 0 0 85 2,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 0.605 100.3-135.0 -85.3 -14.6 9.7 -7.9 -1.5 39 37 A Q T <5 + 0 0 84 -4,-0.9 -34,-2.0 1,-0.2 2,-0.4 0.936 62.5 135.6 54.9 47.7 7.7 -6.7 -4.5 40 38 A K E < -bD 5 35A 42 -5,-1.7 -5,-2.7 -36,-0.2 2,-0.3 -0.965 40.4-167.5-133.1 137.9 5.6 -5.0 -1.9 41 39 A S E -bD 6 34A 1 -36,-2.8 -34,-2.6 -2,-0.4 2,-0.4 -0.932 6.6-156.7-121.1 149.1 4.1 -1.6 -1.6 42 40 A I E -bD 7 33A 0 -9,-2.2 -9,-2.8 -2,-0.3 2,-0.6 -0.993 3.6-157.4-124.2 138.3 2.6 0.1 1.5 43 41 A C E -bD 8 32A 0 -36,-2.2 -34,-2.8 -2,-0.4 2,-0.5 -0.965 13.8-166.6-114.6 110.2 0.1 2.9 1.4 44 42 A I E +bD 9 31A 0 -13,-2.8 -13,-2.4 -2,-0.6 2,-0.3 -0.897 20.1 152.4-104.3 120.4 0.2 4.8 4.7 45 43 A R E -b 10 0A 45 -36,-2.3 -34,-2.6 -2,-0.5 2,-0.7 -0.908 50.7 -99.6-139.8 162.6 -2.7 7.2 5.4 46 44 A H E +b 11 0A 78 -2,-0.3 -34,-0.2 -36,-0.2 -36,-0.1 -0.822 51.6 173.4 -80.5 117.2 -4.6 8.8 8.2 47 45 A G E -b 12 0A 8 -36,-2.4 -34,-0.5 -2,-0.7 2,-0.2 -0.147 16.1-138.7-107.6-160.4 -7.8 6.8 8.5 48 46 A D > - 0 0 85 -36,-0.1 3,-0.9 4,-0.1 -1,-0.1 -0.786 40.7 -68.9-150.6-172.1 -10.6 6.8 11.0 49 47 A D T 3 S+ 0 0 139 1,-0.2 5,-0.1 -2,-0.2 -37,-0.0 0.713 127.8 52.8 -59.9 -23.3 -13.0 4.6 13.0 50 48 A T T 3 S+ 0 0 120 2,-0.0 -1,-0.2 0, 0.0 4,-0.1 0.766 90.8 107.2 -79.7 -25.7 -14.8 3.6 9.8 51 49 A S < - 0 0 23 -3,-0.9 3,-0.2 1,-0.1 2,-0.2 0.046 60.5-139.4 -60.3 155.5 -11.6 2.5 8.1 52 50 A H S S+ 0 0 125 1,-0.2 -4,-0.1 2,-0.0 -42,-0.1 -0.560 86.0 42.9 -94.9 172.4 -10.4 -1.0 7.3 53 51 A N S S- 0 0 35 -2,-0.2 -43,-2.8 1,-0.2 2,-0.3 0.903 85.8-174.2 56.6 51.5 -6.7 -1.9 7.7 54 52 A Q E -c 10 0A 39 -3,-0.2 18,-2.6 -45,-0.2 19,-0.4 -0.558 13.8-175.6 -87.8 137.8 -6.6 -0.0 11.0 55 53 A Y E -cF 11 71A 15 -45,-2.4 -43,-2.8 -2,-0.3 2,-0.4 -0.973 15.8-142.2-129.6 145.2 -3.4 0.6 13.0 56 54 A H E -cF 12 70A 88 14,-2.7 14,-2.2 -2,-0.3 2,-0.5 -0.872 19.4-127.7-109.0 131.2 -3.0 2.2 16.3 57 55 A I E - F 0 69A 24 -45,-0.5 12,-0.3 -2,-0.4 3,-0.1 -0.728 23.1-178.4 -85.2 123.7 0.1 4.4 17.0 58 56 A L E + 0 0 82 10,-2.6 2,-0.3 -2,-0.5 11,-0.2 0.723 67.4 4.4 -88.9 -35.0 2.0 3.4 20.1 59 57 A F E - F 0 68A 105 9,-1.4 9,-2.3 2,-0.0 2,-0.6 -0.963 49.6-155.4-158.6 136.6 4.7 6.1 20.1 60 58 A I E - F 0 67A 23 -2,-0.3 2,-1.1 7,-0.2 7,-0.2 -0.958 19.1-158.4-114.5 107.5 5.6 9.2 18.1 61 59 A D E >> + F 0 66A 11 5,-2.4 5,-1.8 -2,-0.6 4,-1.1 -0.740 18.3 172.5 -93.4 93.5 9.4 9.7 18.6 62 60 A T T 45S+ 0 0 51 -2,-1.1 -1,-0.2 2,-0.2 5,-0.0 0.665 74.4 63.1 -77.5 -13.7 10.0 13.4 17.8 63 61 A A T 45S+ 0 0 70 1,-0.1 -1,-0.2 -3,-0.1 -2,-0.1 0.889 122.4 16.8 -73.5 -36.8 13.6 13.1 18.9 64 62 A H T 45S- 0 0 128 2,-0.1 19,-0.3 -3,-0.1 -2,-0.2 0.335 105.4-111.5-124.1 8.2 14.6 10.6 16.2 65 63 A Q T <5S+ 0 0 74 -4,-1.1 18,-2.6 1,-0.2 2,-0.3 0.974 70.1 130.6 58.5 61.3 11.7 10.9 13.6 66 64 A R E < -FG 61 82A 56 -5,-1.8 -5,-2.4 16,-0.2 2,-0.3 -0.949 40.0-158.6-136.6 156.1 10.1 7.5 14.2 67 65 A I E -FG 60 81A 0 14,-2.0 14,-2.8 -2,-0.3 2,-0.4 -0.993 4.5-157.2-133.8 149.3 6.7 6.1 14.8 68 66 A K E +FG 59 80A 62 -9,-2.3 -10,-2.6 -2,-0.3 -9,-1.4 -0.973 23.1 158.0-121.6 139.6 5.7 2.8 16.3 69 67 A F E -FG 57 79A 0 10,-2.4 10,-3.4 -2,-0.4 2,-0.3 -0.974 23.1-154.4-157.7 161.5 2.3 1.2 15.6 70 68 A S E -F 56 0A 0 -14,-2.2 -14,-2.7 -2,-0.3 8,-0.1 -0.968 33.4 -97.6-137.9 153.8 0.4 -2.1 15.7 71 69 A S E > -FG 55 74A 21 3,-0.5 3,-1.2 6,-0.4 -16,-0.3 -0.374 29.3-122.0 -68.9 151.1 -2.6 -3.4 13.8 72 70 A F T 3 S+ 0 0 71 -18,-2.6 3,-0.2 1,-0.2 -1,-0.1 0.888 113.5 54.0 -58.1 -35.0 -5.9 -3.3 15.5 73 71 A D T 3 S+ 0 0 156 -19,-0.4 -1,-0.2 1,-0.2 2,-0.2 0.424 116.3 32.3 -84.4 -0.2 -6.2 -7.1 15.1 74 72 A N E < +G 71 0A 63 -3,-1.2 -3,-0.5 3,-0.1 3,-0.5 -0.661 51.8 179.2-160.6 101.7 -2.8 -7.9 16.7 75 73 A E E S+ 0 0 87 1,-0.2 21,-0.1 -2,-0.2 -1,-0.1 0.589 77.4 70.8 -80.1 -10.9 -1.2 -6.0 19.6 76 74 A E E S+ 0 0 95 19,-0.1 20,-2.2 20,-0.1 2,-0.5 0.856 85.2 67.7 -75.1 -37.3 1.8 -8.3 19.8 77 75 A I E - 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