==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-JUN-99 1QTN . COMPND 2 MOLECULE: CASPASE-8; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR W.WATT,K.D.WATENPAUGH . 246 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12298.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 12.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 0 0.0 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 . 15 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 56 22.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.2 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 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 0 2 2 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 . 2 3 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 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 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 1 223 A D 0 0 160 0, 0.0 2,-0.1 0, 0.0 235,-0.1 0.000 360.0 360.0 360.0 135.0 -2.3 8.2 12.7 2 224 A K - 0 0 153 233,-0.1 235,-2.8 1,-0.0 2,-0.4 -0.475 360.0-164.6 -73.7 143.0 -0.8 11.3 11.1 3 225 A V B -a 237 0A 69 233,-0.3 235,-0.2 -2,-0.1 2,-0.1 -0.986 23.8-107.3-131.1 135.0 1.3 13.4 13.5 4 226 A Y - 0 0 7 233,-2.5 235,-0.3 -2,-0.4 125,-0.1 -0.415 43.7-102.0 -59.9 140.6 2.5 17.0 13.1 5 227 A Q + 0 0 113 -2,-0.1 -1,-0.1 1,-0.1 2,-0.1 -0.348 47.2 169.4 -59.6 132.6 6.2 17.3 12.5 6 228 A M + 0 0 10 -3,-0.1 5,-0.1 1,-0.1 -1,-0.1 -0.549 36.3 107.1-151.3 67.8 8.0 18.2 15.7 7 229 A K + 0 0 150 4,-0.1 4,-0.1 -2,-0.1 -1,-0.1 0.456 42.4 113.7-124.0 -16.5 11.7 17.9 15.2 8 230 A S - 0 0 23 3,-0.2 78,-0.1 -3,-0.1 77,-0.1 -0.289 66.1-117.8 -65.5 153.3 13.0 21.5 15.0 9 231 A K S S+ 0 0 124 1,-0.2 2,-0.2 75,-0.2 48,-0.1 -0.922 110.6 29.1-134.3 98.7 15.3 22.8 17.8 10 232 A P S S- 0 0 44 0, 0.0 47,-0.2 0, 0.0 76,-0.2 0.522 89.6-149.4 -76.7 160.0 13.9 25.0 19.1 11 233 A R - 0 0 3 45,-2.7 75,-2.4 1,-0.3 76,-1.7 0.801 61.8 -71.4 -62.2 -35.5 10.4 23.8 18.3 12 234 A G - 0 0 0 44,-0.4 46,-2.6 73,-0.2 -1,-0.3 -0.930 65.6 -48.8 164.3-175.8 9.2 27.3 18.1 13 235 A Y E -b 58 0B 34 74,-0.4 76,-2.4 -2,-0.3 2,-0.5 -0.598 36.8-160.0 -84.1 143.2 8.5 30.4 20.3 14 236 A C E -bc 59 89B 0 44,-2.5 46,-2.4 -2,-0.2 2,-0.3 -0.940 14.0-159.4-121.5 98.2 6.4 30.1 23.4 15 237 A L E -bc 60 90B 0 74,-2.7 76,-2.8 -2,-0.5 2,-0.4 -0.609 4.8-165.4 -75.3 139.5 5.1 33.6 24.3 16 238 A I E -bc 61 91B 1 44,-2.3 46,-2.5 -2,-0.3 2,-0.7 -0.961 5.5-168.6-127.9 114.3 4.0 34.2 27.9 17 239 A I E -bc 62 92B 0 74,-3.0 76,-3.1 -2,-0.4 2,-0.7 -0.931 13.0-171.3 -99.2 109.2 1.9 37.3 28.6 18 240 A N E -bc 63 93B 8 44,-2.9 46,-2.7 -2,-0.7 2,-0.7 -0.873 3.1-169.2-114.9 97.1 1.8 37.5 32.4 19 241 A N + 0 0 0 74,-2.7 3,-0.1 -2,-0.7 19,-0.1 -0.797 25.4 143.3 -96.8 115.7 -0.5 40.1 33.8 20 242 A H + 0 0 55 -2,-0.7 18,-2.2 1,-0.2 2,-0.7 0.791 52.0 66.1-108.3 -53.7 -0.2 41.0 37.4 21 243 A N + 0 0 69 16,-0.2 3,-0.3 1,-0.1 -1,-0.2 -0.776 43.3 170.0 -94.9 109.6 -0.8 44.7 38.1 22 244 A F > + 0 0 0 -2,-0.7 4,-2.4 1,-0.2 5,-0.2 0.087 40.9 117.3-106.8 26.4 -4.4 46.0 37.4 23 245 A A H > S+ 0 0 42 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.902 75.6 55.4 -59.5 -40.8 -4.0 49.4 39.0 24 246 A K H > S+ 0 0 103 -3,-0.3 4,-2.2 1,-0.2 5,-0.3 0.909 108.6 48.1 -60.8 -40.9 -4.6 51.1 35.6 25 247 A A H > S+ 0 0 0 79,-1.5 4,-2.3 2,-0.2 7,-0.3 0.927 110.1 50.9 -63.6 -45.2 -7.9 49.2 35.3 26 248 A R H < S+ 0 0 83 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.869 116.3 43.2 -60.1 -36.0 -9.0 50.1 38.8 27 249 A E H < S+ 0 0 161 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.788 124.2 29.8 -77.2 -34.0 -8.2 53.7 38.0 28 250 A K H < S+ 0 0 105 -4,-2.2 -2,-0.2 -5,-0.2 -3,-0.2 0.665 107.6 62.0-102.6 -30.7 -9.7 54.0 34.5 29 251 A V >< - 0 0 24 -4,-2.3 3,-2.0 -5,-0.3 -1,-0.2 -0.905 64.5-154.1-112.2 104.8 -12.6 51.6 34.1 30 252 A P G > S+ 0 0 110 0, 0.0 3,-1.6 0, 0.0 -1,-0.2 0.887 93.5 50.2 -46.3 -42.8 -15.5 52.3 36.5 31 253 A K G 3 S+ 0 0 128 1,-0.3 3,-0.3 2,-0.1 -5,-0.1 0.722 107.5 56.6 -72.7 -15.8 -16.9 48.8 36.7 32 254 A L G X + 0 0 17 -3,-2.0 3,-1.8 -7,-0.3 -1,-0.3 0.161 66.6 125.1-101.6 24.9 -13.4 47.5 37.4 33 255 A H T < S+ 0 0 125 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.768 83.3 32.1 -51.9 -32.2 -12.9 49.7 40.5 34 256 A S T 3 S+ 0 0 84 -3,-0.3 -1,-0.3 -4,-0.1 -2,-0.1 0.174 79.3 138.1-115.7 15.8 -12.2 46.6 42.6 35 257 A I < - 0 0 24 -3,-1.8 2,-0.3 -13,-0.1 -9,-0.1 -0.417 50.0-130.0 -60.4 133.3 -10.5 44.2 40.1 36 258 A R - 0 0 164 211,-0.2 -1,-0.1 1,-0.1 -2,-0.1 -0.612 11.5-104.4 -93.1 155.1 -7.6 42.6 42.0 37 259 A D - 0 0 39 -2,-0.3 2,-1.7 1,-0.1 -16,-0.2 -0.368 39.4-114.5 -66.5 149.3 -4.0 42.2 41.2 38 260 A R > - 0 0 0 -18,-2.2 3,-2.1 55,-0.1 4,-0.2 -0.407 37.2-167.1 -92.9 61.7 -3.2 38.6 40.2 39 261 A N T 3 S+ 0 0 77 -2,-1.7 143,-0.1 1,-0.3 207,-0.1 -0.217 71.4 25.0 -53.7 133.4 -0.9 37.6 43.1 40 262 A G T >> S+ 0 0 6 140,-0.1 3,-1.6 141,-0.1 4,-0.7 0.358 80.0 121.4 97.6 -13.0 0.9 34.4 42.4 41 263 A T H X> + 0 0 2 -3,-2.1 4,-2.1 1,-0.3 3,-1.0 0.851 65.5 66.9 -58.0 -28.2 0.8 34.6 38.6 42 264 A H H 3> S+ 0 0 121 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.821 91.5 63.2 -63.5 -25.2 4.6 34.5 38.4 43 265 A L H <> S+ 0 0 60 -3,-1.6 4,-1.8 1,-0.2 -1,-0.3 0.864 105.6 45.4 -67.0 -31.1 4.4 30.9 39.7 44 266 A D H S+ 0 0 0 -4,-2.7 5,-2.8 2,-0.2 -1,-0.2 0.834 112.2 54.5 -80.0 -22.5 8.2 24.4 27.7 53 275 A E H ><5S+ 0 0 113 -4,-2.4 3,-1.9 -5,-0.3 -1,-0.2 0.937 106.8 52.8 -71.0 -39.1 12.0 24.9 27.8 54 276 A E H 3<5S+ 0 0 79 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.838 107.8 53.0 -59.0 -31.8 12.2 21.2 28.7 55 277 A L T 3<5S- 0 0 3 -4,-1.2 -1,-0.3 -5,-0.1 -2,-0.2 0.230 125.5-103.8 -90.1 7.8 10.1 20.6 25.6 56 278 A H T < 5S+ 0 0 53 -3,-1.9 -45,-2.7 1,-0.3 -44,-0.4 0.664 72.2 140.1 82.6 22.8 12.6 22.6 23.5 57 279 A F < - 0 0 9 -5,-2.8 2,-0.7 -47,-0.2 -1,-0.3 -0.657 54.0-123.0 -90.8 154.0 10.7 25.8 23.0 58 280 A E E -b 13 0B 73 -46,-2.6 -44,-2.5 -2,-0.2 2,-0.3 -0.874 32.2-140.1 -95.4 111.8 12.2 29.3 23.1 59 281 A I E -b 14 0B 20 -2,-0.7 -44,-0.2 -46,-0.2 -46,-0.0 -0.619 19.8-173.8 -84.7 134.4 10.4 31.3 25.8 60 282 A K E -b 15 0B 62 -46,-2.4 -44,-2.3 -2,-0.3 2,-0.2 -0.860 12.7-168.4-129.6 89.8 9.4 34.9 25.3 61 283 A P E -b 16 0B 81 0, 0.0 2,-0.3 0, 0.0 -44,-0.2 -0.558 11.0-179.2 -85.4 146.4 8.0 36.4 28.5 62 284 A H E -b 17 0B 61 -46,-2.5 -44,-2.9 -2,-0.2 2,-0.4 -0.968 13.4-154.4-144.2 119.8 6.2 39.8 28.7 63 285 A D E +b 18 0B 105 -2,-0.3 -44,-0.2 1,-0.2 -46,-0.0 -0.813 63.1 5.2 -99.2 144.3 4.9 41.1 32.1 64 286 A D S S- 0 0 61 -46,-2.7 2,-0.5 -2,-0.4 -1,-0.2 0.965 76.3-176.8 57.3 68.4 2.0 43.5 32.8 65 287 A C - 0 0 5 -3,-0.2 39,-1.9 4,-0.0 -1,-0.2 -0.844 20.4-147.3-104.8 126.8 0.6 44.2 29.3 66 288 A T > - 0 0 10 -2,-0.5 4,-2.4 37,-0.3 5,-0.2 -0.343 40.7 -99.1 -74.2 168.8 -2.2 46.5 28.3 67 289 A V H > S+ 0 0 9 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.937 125.4 49.6 -58.2 -46.2 -4.4 45.5 25.4 68 290 A E H > S+ 0 0 157 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.894 110.3 51.6 -61.4 -37.7 -2.5 47.7 22.9 69 291 A Q H > S+ 0 0 76 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.891 107.9 52.1 -65.4 -39.1 0.7 46.2 24.2 70 292 A I H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.952 109.4 49.0 -59.9 -44.8 -0.6 42.7 23.7 71 293 A Y H X S+ 0 0 76 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.890 109.5 52.8 -63.4 -37.1 -1.6 43.5 20.1 72 294 A E H X S+ 0 0 121 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.938 109.5 47.9 -62.9 -45.9 1.8 44.9 19.5 73 295 A I H X S+ 0 0 14 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.937 112.9 48.4 -61.3 -44.6 3.6 41.8 20.8 74 296 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.891 108.0 54.8 -62.0 -41.7 1.4 39.5 18.7 75 297 A K H X S+ 0 0 123 -4,-2.3 4,-1.8 -5,-0.2 -1,-0.2 0.907 105.0 54.6 -58.0 -42.8 2.0 41.7 15.6 76 298 A I H X S+ 0 0 79 -4,-2.1 4,-0.5 1,-0.2 -2,-0.2 0.952 113.0 41.6 -55.9 -46.4 5.7 41.2 16.1 77 299 A Y H >< S+ 0 0 20 -4,-2.0 3,-0.5 1,-0.2 -2,-0.2 0.864 109.2 57.7 -74.3 -29.5 5.4 37.5 16.1 78 300 A Q H 3< S+ 0 0 27 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.858 111.3 44.1 -61.6 -36.2 2.9 37.4 13.3 79 301 A L H 3< S+ 0 0 122 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.488 95.8 103.2 -86.1 -11.6 5.4 39.2 11.1 80 302 A M S << S- 0 0 50 -4,-0.5 2,-0.7 -3,-0.5 45,-0.2 -0.370 81.0-107.3 -70.7 158.2 8.3 37.0 12.2 81 303 A D + 0 0 102 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.785 38.4 169.9 -90.8 109.3 9.8 34.2 10.1 82 304 A H > + 0 0 0 -2,-0.7 3,-2.4 1,-0.2 -1,-0.1 0.153 39.8 118.6-101.6 16.4 8.8 30.9 11.6 83 305 A S T 3 S+ 0 0 61 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.837 77.4 46.1 -56.1 -33.3 10.0 28.9 8.7 84 306 A N T 3 S+ 0 0 132 -3,-0.3 2,-0.3 -76,-0.0 -1,-0.3 0.346 101.2 86.7 -92.2 7.1 12.5 27.0 10.8 85 307 A M < - 0 0 16 -3,-2.4 -73,-0.2 40,-0.2 -74,-0.1 -0.775 58.3-159.3-104.3 155.2 10.0 26.3 13.6 86 308 A D S S+ 0 0 12 -75,-2.4 2,-0.3 -2,-0.3 -74,-0.2 0.506 75.2 11.4-104.2 -11.4 7.6 23.4 13.8 87 309 A C - 0 0 0 -76,-1.7 -74,-0.4 42,-0.2 2,-0.3 -0.973 56.6-146.1-159.4 164.1 5.1 25.0 16.3 88 310 A F E - d 0 131B 0 42,-1.7 44,-2.8 -2,-0.3 2,-0.4 -0.988 14.8-170.2-141.5 134.0 4.0 28.3 18.0 89 311 A I E -cd 14 132B 0 -76,-2.4 -74,-2.7 -2,-0.3 2,-0.4 -0.981 5.0-173.9-125.0 140.2 2.6 28.6 21.5 90 312 A C E -cd 15 133B 0 42,-2.6 44,-2.1 -2,-0.4 2,-0.5 -0.980 5.1-168.4-133.5 120.5 1.1 31.7 23.2 91 313 A C E -cd 16 134B 0 -76,-2.8 -74,-3.0 -2,-0.4 2,-0.5 -0.940 2.2-165.4-110.3 128.7 0.1 31.6 26.9 92 314 A I E -cd 17 135B 0 42,-2.8 44,-3.0 -2,-0.5 2,-0.6 -0.981 5.5-174.3-117.6 122.1 -2.0 34.4 28.3 93 315 A L E +cd 18 136B 0 -76,-3.1 -74,-2.7 -2,-0.5 2,-0.3 -0.962 40.6 100.6-115.0 107.1 -2.3 34.9 32.1 94 316 A S S S- 0 0 0 42,-2.6 44,-0.3 -2,-0.6 2,-0.2 -0.944 71.2 -71.0-164.0 178.9 -4.8 37.6 33.0 95 317 A H + 0 0 13 7,-0.4 7,-2.7 -2,-0.3 2,-0.3 -0.514 54.6 167.1 -76.3 161.0 -8.3 38.6 34.1 96 318 A G E -G 101 0C 9 152,-1.2 44,-0.4 5,-0.3 2,-0.2 -0.964 25.4-153.6-162.1-179.0 -11.1 38.1 31.6 97 319 A D E > -G 100 0C 47 3,-1.4 3,-2.5 -2,-0.3 43,-0.3 -0.800 62.9 -27.6-148.8-173.9 -14.9 38.0 31.0 98 320 A K T 3 S- 0 0 125 1,-0.3 42,-0.1 -2,-0.2 3,-0.1 -0.191 129.6 -17.0 -54.7 115.7 -17.1 36.2 28.4 99 321 A G T 3 S+ 0 0 36 1,-0.2 12,-2.5 40,-0.1 13,-0.4 0.498 124.2 84.3 73.7 3.4 -15.1 35.7 25.3 100 322 A I E < -GH 97 110C 13 -3,-2.5 -3,-1.4 10,-0.3 2,-0.3 -0.921 60.1-145.2-134.2 162.6 -12.4 38.2 26.3 101 323 A I E -GH 96 109C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.4 -0.907 26.6-128.1-121.0 152.1 -9.2 38.8 28.2 102 324 A Y E - 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