==== 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/HYDROLASE INHIBITOR 30-NOV-04 1Y4H . COMPND 2 MOLECULE: CYSTEINE PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR R.FILIPEK,J.POTEMPA,M.BOCHTLER . 564 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26168.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 402 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 176 31.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.9 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 0.4 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 . 56 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 88 15.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 4 2 2 0 0 0 2 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 . 4 2 0 8 8 3 3 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 2 0 2 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 1 221 A Q 0 0 195 0, 0.0 130,-1.6 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 139.8 14.5 -8.2 -11.1 2 222 A V E +A 130 0A 71 128,-0.2 128,-0.2 1,-0.1 3,-0.1 -0.727 360.0 179.2 -91.3 118.0 14.1 -4.5 -10.7 3 223 A Q E S+ 0 0 101 126,-2.4 2,-0.3 -2,-0.6 127,-0.2 0.680 75.8 5.9 -85.5 -22.9 12.0 -2.7 -13.4 4 224 A Y E -A 129 0A 77 125,-1.2 125,-2.1 2,-0.0 2,-0.4 -0.922 62.6-169.9-165.0 132.8 12.3 0.8 -11.9 5 225 A E E +A 128 0A 114 -2,-0.3 2,-0.4 123,-0.2 123,-0.2 -1.000 4.8 178.4-135.4 131.9 14.3 2.2 -9.0 6 226 A N E +A 127 0A 18 121,-2.5 121,-2.5 -2,-0.4 2,-0.3 -0.930 16.6 162.7-135.8 102.7 14.0 5.7 -7.5 7 227 A T E -A 126 0A 58 -2,-0.4 119,-0.2 119,-0.2 2,-0.1 -0.874 48.1 -81.6-123.2 157.6 16.2 6.6 -4.5 8 228 A L > - 0 0 4 117,-2.7 3,-1.5 -2,-0.3 89,-0.1 -0.389 49.8-120.2 -53.1 126.3 17.4 9.7 -2.7 9 229 A K T 3 S+ 0 0 158 87,-0.4 -1,-0.1 1,-0.3 26,-0.1 0.778 99.9 18.5 -36.4 -61.6 20.3 11.2 -4.7 10 230 A N T 3 S+ 0 0 61 24,-0.4 -1,-0.3 2,-0.0 2,-0.1 0.107 83.6 144.7-111.1 17.4 23.2 11.1 -2.2 11 231 A F < + 0 0 33 -3,-1.5 2,-0.3 114,-0.1 20,-0.1 -0.394 18.5 167.0 -61.9 131.5 21.9 8.6 0.4 12 232 A K - 0 0 126 18,-0.3 2,-0.5 -2,-0.1 22,-0.1 -0.986 39.4-124.0-145.6 133.2 24.7 6.5 1.9 13 233 A I + 0 0 49 -2,-0.3 3,-0.1 1,-0.2 133,-0.0 -0.715 41.7 160.7 -73.7 121.6 24.8 4.2 4.9 14 234 A R + 0 0 109 -2,-0.5 2,-0.3 1,-0.3 -1,-0.2 0.531 56.7 20.7-118.6 -17.8 27.7 5.6 7.0 15 235 A E - 0 0 60 11,-0.1 2,-0.4 2,-0.0 -1,-0.3 -0.955 65.8-136.6-151.6 163.2 27.2 4.4 10.6 16 236 A Q - 0 0 44 -2,-0.3 2,-0.4 -3,-0.1 126,-0.2 -0.979 18.2-120.7-133.3 142.3 25.3 1.6 12.3 17 237 A Q + 0 0 0 124,-2.8 2,-0.0 -2,-0.4 6,-0.0 -0.691 41.1 153.2 -85.1 129.1 23.2 1.4 15.5 18 238 A F - 0 0 81 -2,-0.4 431,-2.0 430,-0.1 2,-1.6 0.266 63.0 -4.0-116.7-115.9 24.3 -0.9 18.2 19 239 A D S S+ 0 0 71 429,-0.2 2,-0.3 2,-0.1 429,-0.1 -0.477 107.4 78.2 -92.6 69.3 23.7 -0.6 22.0 20 240 A N S S- 0 0 14 -2,-1.6 41,-0.2 419,-0.1 429,-0.2 -0.961 78.4-119.0-158.2 169.0 21.9 2.7 22.3 21 241 A S S S+ 0 0 0 39,-2.9 3,-0.4 -2,-0.3 43,-0.2 -0.097 74.0 115.7-105.2 37.4 18.4 4.1 21.7 22 242 A W >> + 0 0 24 1,-0.2 4,-2.5 424,-0.1 3,-0.5 0.072 22.9 126.5 -99.6 28.9 19.5 6.6 19.0 23 243 A C H 3> S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.822 76.4 51.5 -56.8 -32.4 17.6 5.2 16.0 24 244 A A H 3> S+ 0 0 0 -3,-0.4 4,-3.0 421,-0.4 -1,-0.2 0.879 109.3 50.2 -71.5 -34.9 16.0 8.6 15.3 25 245 A G H <> S+ 0 0 0 -3,-0.5 4,-2.6 2,-0.2 -2,-0.2 0.908 112.7 47.6 -64.0 -44.9 19.4 10.3 15.4 26 246 A F H X S+ 0 0 8 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.930 115.2 44.9 -58.8 -52.1 20.7 7.7 13.0 27 247 A S H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 5,-0.2 0.940 116.3 45.0 -60.9 -48.1 17.7 8.1 10.7 28 248 A M H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 5,-0.3 0.912 112.4 52.3 -61.5 -42.4 17.8 11.9 10.8 29 249 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 -5,-0.2 12,-0.3 0.917 112.5 44.8 -60.6 -43.5 21.6 12.0 10.3 30 250 A A H X S+ 0 0 9 -4,-2.1 4,-2.0 2,-0.2 -18,-0.3 0.899 115.4 46.7 -70.3 -41.8 21.3 9.7 7.2 31 251 A L H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 5,-0.2 0.934 116.1 45.0 -64.0 -45.7 18.4 11.7 5.7 32 252 A L H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 5,-0.2 0.899 111.3 51.5 -67.1 -45.3 20.1 15.0 6.3 33 253 A N H X>S+ 0 0 7 -4,-2.8 5,-2.0 -5,-0.3 4,-0.6 0.913 113.7 48.2 -54.8 -42.0 23.4 13.9 5.0 34 254 A A H <5S+ 0 0 0 -4,-2.0 3,-0.4 -5,-0.2 -24,-0.4 0.968 118.4 36.2 -61.0 -55.4 21.5 12.7 1.9 35 255 A T H <5S+ 0 0 13 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.836 123.0 43.4 -74.2 -29.5 19.5 15.9 1.3 36 256 A K H <5S- 0 0 72 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.513 105.9-129.8 -88.6 -5.5 22.2 18.3 2.3 37 257 A N T <5 + 0 0 105 -4,-0.6 2,-0.3 -3,-0.4 -3,-0.2 0.969 66.6 110.8 49.0 60.5 24.8 16.3 0.4 38 258 A T < - 0 0 26 -5,-2.0 -1,-0.2 -6,-0.2 -2,-0.1 -0.878 66.0-140.6-144.8 176.7 27.3 16.0 3.3 39 259 A D S S+ 0 0 105 -2,-0.3 -6,-0.1 -3,-0.1 -5,-0.1 0.184 76.5 100.7-122.1 12.6 28.8 13.5 5.7 40 260 A T + 0 0 36 -7,-0.1 2,-0.3 2,-0.0 -1,-0.0 0.526 59.0 83.8 -86.4 -7.6 28.8 15.9 8.7 41 261 A Y + 0 0 11 -12,-0.3 2,-0.3 -13,-0.1 3,-0.1 -0.745 53.5 168.9 -90.1 142.2 25.6 14.6 10.5 42 262 A N > - 0 0 41 -2,-0.3 4,-2.1 1,-0.1 5,-0.2 -0.991 42.8-114.7-152.4 148.5 25.9 11.6 12.9 43 263 A A H > S+ 0 0 0 -2,-0.3 4,-2.8 1,-0.2 5,-0.3 0.900 110.6 51.1 -48.2 -55.6 23.7 9.9 15.5 44 264 A H H > S+ 0 0 57 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.924 111.5 46.6 -51.4 -48.5 25.8 10.7 18.5 45 265 A D H > S+ 0 0 47 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.876 112.1 50.9 -67.5 -36.9 26.1 14.4 17.8 46 266 A I H X S+ 0 0 2 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.957 111.2 47.3 -66.4 -42.6 22.4 14.8 17.1 47 267 A M H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 -2,-0.2 0.898 111.1 52.2 -67.7 -36.5 21.5 13.0 20.4 48 268 A R H < S+ 0 0 11 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.903 108.2 51.1 -60.2 -46.0 24.0 15.2 22.2 49 269 A T H < S+ 0 0 41 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.875 112.9 46.4 -56.3 -39.9 22.4 18.3 20.6 50 270 A L H < S+ 0 0 30 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.815 121.6 36.9 -71.3 -32.8 18.9 17.0 21.8 51 271 A Y >< + 0 0 42 -4,-2.3 3,-0.7 -5,-0.2 -1,-0.2 -0.570 64.9 161.4-123.9 72.0 20.2 16.2 25.3 52 272 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.1 0, 0.0 287,-0.1 0.744 75.9 46.4 -62.8 -27.4 22.7 18.9 26.4 53 273 A E T 3 S+ 0 0 106 230,-0.1 231,-0.1 2,-0.1 2,-0.1 0.713 86.0 103.3 -87.6 -22.4 22.5 18.2 30.1 54 274 A V S < S- 0 0 38 -3,-0.7 230,-0.3 -6,-0.1 5,-0.1 -0.319 75.6-112.4 -74.7 137.3 22.7 14.4 30.1 55 275 A S > - 0 0 6 1,-0.1 4,-1.6 228,-0.1 3,-0.3 -0.277 22.9-116.4 -63.2 153.3 26.1 12.8 31.1 56 276 A E T 4 S+ 0 0 54 228,-2.8 3,-0.3 1,-0.2 230,-0.2 0.886 117.5 59.5 -51.5 -38.9 28.1 10.9 28.5 57 277 A Q T 4 S+ 0 0 121 228,-1.7 -1,-0.2 1,-0.2 4,-0.1 0.881 113.2 36.0 -63.0 -37.4 27.5 7.7 30.6 58 278 A D T >4 S+ 0 0 68 -3,-0.3 3,-1.3 1,-0.2 -1,-0.2 0.599 91.1 91.0 -94.5 -9.5 23.7 8.1 30.3 59 279 A L G >< S+ 0 0 0 -4,-1.6 3,-2.2 -3,-0.3 -38,-0.2 0.833 75.6 66.7 -55.0 -42.0 23.4 9.4 26.7 60 280 A P G 3 S+ 0 0 40 0, 0.0 -39,-2.9 0, 0.0 -1,-0.2 0.809 100.1 52.1 -54.6 -28.0 23.1 5.9 25.1 61 281 A N G < S+ 0 0 56 -3,-1.3 2,-0.4 -41,-0.2 -2,-0.2 0.430 82.4 109.9 -90.9 5.2 19.7 5.4 26.8 62 282 A C < - 0 0 17 -3,-2.2 -41,-0.3 -4,-0.2 2,-0.2 -0.678 49.6-168.6 -83.2 134.9 18.2 8.7 25.6 63 283 A A - 0 0 3 -2,-0.4 2,-0.4 380,-0.3 383,-0.2 -0.427 21.1-103.6-109.8-175.4 15.4 8.1 23.0 64 284 A T B -H 445 0B 0 381,-2.1 381,-3.0 -43,-0.2 377,-0.0 -0.917 20.6-150.6-123.7 137.4 13.7 10.7 20.7 65 285 A F >> - 0 0 58 -2,-0.4 4,-1.7 379,-0.2 3,-0.7 -0.738 29.8-112.9-101.0 153.8 10.3 12.3 21.0 66 286 A P H 3> S+ 0 0 55 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.864 116.9 55.9 -49.7 -42.1 8.2 13.6 17.9 67 287 A N H 3> S+ 0 0 105 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.887 107.1 49.8 -60.5 -39.1 8.6 17.3 19.0 68 288 A Q H <> S+ 0 0 25 -3,-0.7 4,-2.6 2,-0.2 5,-0.3 0.833 106.4 55.7 -64.8 -35.6 12.4 16.8 19.0 69 289 A M H X S+ 0 0 0 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.931 113.7 40.8 -63.2 -42.9 12.2 15.3 15.5 70 290 A I H X S+ 0 0 48 -4,-2.0 4,-2.4 2,-0.2 10,-0.3 0.933 118.3 45.1 -71.0 -44.9 10.4 18.4 14.2 71 291 A E H X S+ 0 0 122 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.887 111.8 50.8 -71.1 -40.5 12.5 21.0 16.2 72 292 A Y H X S+ 0 0 12 -4,-2.6 4,-1.2 2,-0.2 -1,-0.2 0.974 110.4 51.9 -57.2 -51.8 15.8 19.4 15.3 73 293 A G H ><>S+ 0 0 0 -4,-1.8 5,-2.2 -5,-0.3 3,-1.1 0.920 108.5 51.1 -43.3 -54.2 14.6 19.5 11.6 74 294 A K H ><5S+ 0 0 105 -4,-2.4 3,-2.1 1,-0.3 -1,-0.2 0.891 103.9 56.6 -54.2 -45.5 13.8 23.2 11.9 75 295 A S H 3<5S+ 0 0 35 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.773 108.0 49.9 -60.3 -23.7 17.3 24.0 13.3 76 296 A Q T <<5S- 0 0 21 -4,-1.2 -1,-0.3 -3,-1.1 -2,-0.2 0.221 127.9 -98.7 -99.9 14.2 18.7 22.4 10.1 77 297 A G T < 5S+ 0 0 52 -3,-2.1 2,-0.4 1,-0.2 -3,-0.2 0.760 82.6 128.8 79.6 27.3 16.4 24.5 7.9 78 298 A R < - 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