==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-NOV-09 3KJN . COMPND 2 MOLECULE: CASPASE-8; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.KAMTEKAR,W.WATT,B.C.FINZEL,M.S.HARRIS,J.BLINN,Z.WANG,A.G.T . 242 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11759.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 160 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 30 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 7.9 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 . 16 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 22.7 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 3 1 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 2 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 . 1 1 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 0 169 0, 0.0 2,-0.2 0, 0.0 235,-0.1 0.000 360.0 360.0 360.0 132.8 -2.4 8.5 12.3 2 224 A K - 0 0 147 233,-0.2 235,-2.9 1,-0.0 2,-0.4 -0.477 360.0-168.6 -75.0 140.7 -1.0 11.7 11.0 3 225 A V B -a 237 0A 69 233,-0.2 235,-0.2 -2,-0.2 2,-0.1 -0.992 26.9-108.6-131.1 135.6 1.1 13.7 13.5 4 226 A Y - 0 0 7 233,-2.6 235,-0.3 -2,-0.4 2,-0.1 -0.419 43.9-102.3 -60.7 136.7 2.3 17.3 13.2 5 227 A Q + 0 0 128 -2,-0.1 -1,-0.1 1,-0.1 2,-0.1 -0.404 47.5 170.6 -56.7 131.8 6.1 17.5 12.5 6 228 A M + 0 0 8 -2,-0.1 -1,-0.1 -3,-0.1 5,-0.1 -0.526 37.7 105.2-150.1 70.5 7.7 18.4 15.8 7 229 A K + 0 0 165 4,-0.1 4,-0.1 3,-0.1 -1,-0.1 0.502 42.1 114.1-128.3 -17.5 11.5 18.1 15.4 8 230 A S - 0 0 20 3,-0.2 78,-0.1 -3,-0.1 77,-0.1 -0.265 66.2-116.9 -66.9 149.9 12.9 21.6 15.1 9 231 A K S S+ 0 0 120 1,-0.2 2,-0.2 75,-0.1 48,-0.1 -0.922 110.9 28.7-131.4 104.3 15.2 22.9 17.8 10 232 A P S S- 0 0 45 0, 0.0 47,-0.2 0, 0.0 -1,-0.2 0.526 89.2-150.7 -71.2 161.9 13.9 25.2 19.1 11 233 A R - 0 0 3 45,-2.9 75,-2.3 1,-0.3 76,-1.6 0.792 60.6 -71.2 -67.2 -32.2 10.3 24.0 18.4 12 234 A G - 0 0 0 44,-0.5 46,-2.8 73,-0.2 2,-0.3 -0.943 65.1 -49.5 160.3-176.8 9.1 27.5 18.2 13 235 A Y E -b 58 0B 35 74,-0.5 76,-2.4 -2,-0.3 2,-0.5 -0.660 36.0-159.4 -85.5 142.3 8.4 30.6 20.4 14 236 A C E -bc 59 89B 0 44,-2.6 46,-2.5 -2,-0.3 2,-0.2 -0.909 14.5-160.1-119.6 98.6 6.3 30.3 23.5 15 237 A L E -bc 60 90B 0 74,-2.7 76,-3.1 -2,-0.5 2,-0.4 -0.583 4.5-165.4 -76.3 139.4 5.0 33.8 24.4 16 238 A I E -bc 61 91B 1 44,-2.1 46,-2.7 -2,-0.2 2,-0.7 -0.970 6.6-167.6-127.7 114.5 3.8 34.4 28.0 17 239 A I E -bc 62 92B 0 74,-3.1 76,-3.1 -2,-0.4 2,-0.7 -0.917 13.6-173.1 -99.3 109.6 1.7 37.5 28.7 18 240 A N E -bc 63 93B 8 44,-3.0 46,-2.4 -2,-0.7 2,-0.7 -0.847 2.8-171.0-115.3 95.8 1.8 37.7 32.5 19 241 A N + 0 0 0 74,-2.8 3,-0.1 -2,-0.7 19,-0.1 -0.780 25.2 142.4 -96.6 117.1 -0.5 40.4 33.9 20 242 A H + 0 0 55 -2,-0.7 18,-2.1 1,-0.2 2,-0.7 0.790 52.6 67.5-111.3 -52.6 -0.3 41.2 37.6 21 243 A N + 0 0 74 16,-0.2 3,-0.3 1,-0.1 -1,-0.2 -0.689 44.1 169.2 -89.5 109.9 -0.7 44.9 38.3 22 244 A F > + 0 0 0 -2,-0.7 4,-2.2 1,-0.2 5,-0.2 0.007 38.9 119.5-108.9 27.7 -4.2 46.2 37.6 23 245 A A H > S+ 0 0 26 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.921 75.1 53.8 -54.6 -46.2 -3.7 49.7 39.2 24 246 A K H > S+ 0 0 91 -3,-0.3 4,-2.6 1,-0.2 5,-0.3 0.915 108.4 48.7 -58.8 -46.5 -4.4 51.4 35.8 25 247 A A H > S+ 0 0 0 79,-1.7 4,-2.4 1,-0.2 7,-0.3 0.912 110.1 52.0 -56.9 -47.0 -7.7 49.5 35.4 26 248 A R H < S+ 0 0 70 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.850 117.0 38.7 -60.1 -36.2 -8.8 50.4 39.0 27 249 A E H < S+ 0 0 147 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.850 125.9 34.4 -82.3 -34.4 -8.1 54.1 38.4 28 250 A K H < S+ 0 0 125 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.829 106.6 59.2 -96.3 -39.4 -9.4 54.4 34.8 29 251 A V >< - 0 0 24 -4,-2.4 3,-1.9 -5,-0.3 -1,-0.2 -0.860 65.7-152.9-103.8 108.7 -12.4 52.0 34.3 30 252 A P G > S+ 0 0 112 0, 0.0 3,-1.4 0, 0.0 -1,-0.2 0.841 94.7 50.0 -45.4 -47.2 -15.3 52.8 36.7 31 253 A K G 3 S+ 0 0 132 1,-0.3 3,-0.3 2,-0.1 -5,-0.1 0.655 107.9 54.9 -71.9 -15.7 -16.7 49.2 36.7 32 254 A L G X + 0 0 17 -3,-1.9 3,-2.0 -7,-0.3 -1,-0.3 0.059 67.2 126.0-103.2 22.7 -13.2 47.8 37.5 33 255 A H T < S+ 0 0 123 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.1 0.770 84.0 32.3 -49.1 -31.9 -12.8 50.0 40.6 34 256 A S T 3 S+ 0 0 84 -3,-0.3 -1,-0.3 -9,-0.1 2,-0.1 0.105 79.8 138.9-119.0 20.9 -12.1 46.8 42.7 35 257 A I < - 0 0 22 -3,-2.0 2,-0.2 -13,-0.1 -9,-0.1 -0.477 50.6-128.9 -64.4 135.3 -10.4 44.5 40.1 36 258 A R - 0 0 103 -2,-0.1 2,-0.1 1,-0.1 -1,-0.1 -0.588 10.9-104.3 -96.9 151.8 -7.5 42.9 42.1 37 259 A D - 0 0 45 -2,-0.2 2,-1.8 1,-0.1 -16,-0.2 -0.490 40.1-118.4 -64.6 141.3 -3.8 42.5 41.4 38 260 A R > - 0 0 4 -18,-2.1 3,-2.1 -2,-0.1 4,-0.2 -0.421 36.3-164.5 -90.7 64.8 -3.2 38.9 40.3 39 261 A N T 3 S+ 0 0 90 -2,-1.8 143,-0.1 1,-0.3 141,-0.0 -0.195 70.5 21.4 -55.3 131.8 -0.9 37.8 43.2 40 262 A G T >> S+ 0 0 6 140,-0.1 3,-1.8 141,-0.1 4,-0.6 0.328 80.2 123.3 92.6 -5.3 1.0 34.6 42.5 41 263 A T H X> + 0 0 2 -3,-2.1 4,-1.9 1,-0.3 3,-0.8 0.797 64.9 68.7 -57.4 -29.5 0.7 34.8 38.7 42 264 A H H 3> S+ 0 0 121 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.786 90.3 63.1 -59.9 -26.6 4.5 34.6 38.5 43 265 A L H <> S+ 0 0 62 -3,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.852 105.0 45.4 -66.9 -34.9 4.2 31.0 39.7 44 266 A D H S+ 0 0 0 -4,-2.7 5,-2.8 2,-0.2 -1,-0.2 0.788 112.0 55.5 -80.1 -24.4 8.0 24.5 27.7 53 275 A E H ><5S+ 0 0 113 -4,-2.3 3,-1.9 -5,-0.3 -1,-0.2 0.923 106.6 52.8 -65.4 -43.1 11.8 25.0 27.9 54 276 A E H 3<5S+ 0 0 86 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.824 107.8 51.9 -55.2 -35.7 12.0 21.3 28.8 55 277 A L T 3<5S- 0 0 3 -4,-1.1 -1,-0.3 -5,-0.1 -2,-0.2 0.214 126.0-104.2 -90.6 11.7 9.9 20.7 25.6 56 278 A H T < 5S+ 0 0 54 -3,-1.9 -45,-2.9 1,-0.3 -44,-0.5 0.678 71.8 140.7 78.8 25.8 12.4 22.8 23.5 57 279 A F < - 0 0 8 -5,-2.8 2,-0.7 -47,-0.2 -1,-0.3 -0.685 54.4-122.3 -94.1 150.3 10.5 26.0 23.1 58 280 A E E -b 13 0B 76 -46,-2.8 -44,-2.6 -2,-0.3 2,-0.3 -0.851 32.4-138.6 -91.7 114.7 12.1 29.5 23.2 59 281 A I E -b 14 0B 20 -2,-0.7 -44,-0.2 -46,-0.2 -46,-0.1 -0.589 20.0-173.3 -85.1 133.6 10.3 31.4 25.9 60 282 A K E -b 15 0B 63 -46,-2.5 -44,-2.1 -2,-0.3 2,-0.2 -0.828 12.9-167.0-126.3 88.9 9.4 35.0 25.4 61 283 A P E -b 16 0B 81 0, 0.0 2,-0.4 0, 0.0 -44,-0.2 -0.558 10.7-178.1 -82.6 143.5 7.9 36.5 28.7 62 284 A H E -b 17 0B 62 -46,-2.7 -44,-3.0 -2,-0.2 2,-0.4 -0.966 11.8-156.4-138.4 118.9 6.1 39.9 28.9 63 285 A D E +b 18 0B 106 -2,-0.4 -44,-0.2 1,-0.2 -46,-0.0 -0.789 63.5 1.5 -98.8 140.1 4.9 41.2 32.3 64 286 A D S S- 0 0 61 -46,-2.4 2,-0.4 -2,-0.4 -1,-0.2 0.962 76.1-179.4 57.2 70.9 2.1 43.7 32.9 65 287 A C - 0 0 5 -3,-0.2 39,-2.1 4,-0.0 -1,-0.2 -0.848 21.6-143.7-107.5 133.5 0.7 44.5 29.4 66 288 A T > - 0 0 10 -2,-0.4 4,-2.4 37,-0.3 5,-0.1 -0.326 40.3 -98.7 -74.5 171.3 -2.1 46.8 28.4 67 289 A V H > S+ 0 0 11 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.936 126.4 50.7 -61.9 -45.5 -4.3 45.8 25.5 68 290 A E H > S+ 0 0 68 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.892 111.0 49.8 -58.2 -40.5 -2.4 48.0 23.1 69 291 A Q H > S+ 0 0 72 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.896 108.6 52.1 -67.0 -40.5 0.9 46.4 24.3 70 292 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.941 110.3 47.9 -58.3 -48.7 -0.5 42.9 23.9 71 293 A Y H X S+ 0 0 75 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.881 110.6 52.3 -61.8 -39.4 -1.5 43.7 20.3 72 294 A E H X S+ 0 0 126 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.908 110.1 48.6 -59.5 -45.5 2.0 45.2 19.6 73 295 A I H X S+ 0 0 12 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.922 112.5 47.1 -63.1 -45.6 3.6 42.0 20.9 74 296 A L H X S+ 0 0 1 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.860 109.3 54.5 -65.7 -35.8 1.4 39.8 18.8 75 297 A K H X S+ 0 0 99 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.908 105.2 53.9 -63.6 -41.8 2.0 41.9 15.7 76 298 A I H X S+ 0 0 83 -4,-2.0 4,-0.5 1,-0.2 -2,-0.2 0.937 114.0 41.2 -55.7 -47.8 5.8 41.5 16.3 77 299 A Y H >< S+ 0 0 16 -4,-1.8 3,-0.5 1,-0.2 -2,-0.2 0.851 110.1 58.0 -74.3 -32.1 5.4 37.7 16.3 78 300 A Q H 3< S+ 0 0 11 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.869 111.4 42.7 -59.0 -38.3 2.9 37.7 13.4 79 301 A L H 3< S+ 0 0 128 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.492 95.8 103.2 -89.2 -6.7 5.5 39.5 11.2 80 302 A M S << S- 0 0 58 -3,-0.5 2,-0.8 -4,-0.5 45,-0.2 -0.364 81.7-106.7 -75.5 157.1 8.4 37.2 12.4 81 303 A D + 0 0 103 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.782 39.1 169.8 -90.1 108.4 9.8 34.4 10.3 82 304 A H > + 0 0 0 -2,-0.8 3,-2.1 1,-0.2 -1,-0.1 0.144 41.1 117.3 -99.0 16.5 8.7 31.1 11.8 83 305 A S T 3 S+ 0 0 58 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.814 78.3 45.0 -59.3 -33.3 9.9 29.1 8.8 84 306 A N T 3 S+ 0 0 134 -3,-0.3 -1,-0.3 -76,-0.0 2,-0.3 0.360 102.6 87.2 -91.7 4.4 12.5 27.1 10.9 85 307 A M < - 0 0 16 -3,-2.1 -73,-0.2 40,-0.2 -74,-0.1 -0.743 58.0-161.3-101.2 152.2 9.9 26.5 13.6 86 308 A D S S+ 0 0 12 -75,-2.3 2,-0.3 -2,-0.3 -74,-0.2 0.471 74.3 17.1-104.4 -8.9 7.4 23.6 13.9 87 309 A C - 0 0 0 -76,-1.6 -74,-0.5 42,-0.2 2,-0.4 -0.982 56.0-147.8-158.8 159.9 5.0 25.3 16.4 88 310 A F E - d 0 131B 0 42,-1.6 44,-3.0 -2,-0.3 2,-0.4 -0.989 15.1-171.7-137.6 131.6 3.8 28.5 18.0 89 311 A I E -cd 14 132B 0 -76,-2.4 -74,-2.7 -2,-0.4 2,-0.4 -0.976 4.6-174.4-124.1 136.7 2.5 28.8 21.6 90 312 A C E -cd 15 133B 0 42,-2.7 44,-2.2 -2,-0.4 2,-0.5 -0.978 5.2-167.8-131.7 120.2 0.9 31.9 23.2 91 313 A C E -cd 16 134B 0 -76,-3.1 -74,-3.1 -2,-0.4 2,-0.5 -0.924 1.8-166.1-108.8 126.9 0.0 31.9 26.9 92 314 A I E -cd 17 135B 1 42,-2.9 44,-3.0 -2,-0.5 2,-0.6 -0.970 5.7-175.9-117.9 122.2 -2.1 34.6 28.4 93 315 A L E +cd 18 136B 0 -76,-3.1 -74,-2.8 -2,-0.5 2,-0.3 -0.945 39.4 100.1-117.5 105.6 -2.4 35.1 32.2 94 316 A S S S- 0 0 1 42,-2.5 44,-0.2 -2,-0.6 2,-0.2 -0.945 71.6 -71.1-162.4 179.2 -4.9 37.8 33.1 95 317 A H + 0 0 30 7,-0.3 7,-3.0 -2,-0.3 2,-0.3 -0.505 55.6 166.6 -75.2 160.7 -8.3 38.8 34.3 96 318 A G E -G 101 0C 11 5,-0.3 44,-0.4 -2,-0.2 2,-0.2 -0.945 25.7-156.2-160.4-177.8 -11.2 38.3 31.8 97 319 A D E > -G 100 0C 54 3,-1.3 3,-2.4 -2,-0.3 43,-0.2 -0.832 63.1 -24.4-152.8-173.0 -14.9 38.2 31.1 98 320 A K T 3 S- 0 0 91 1,-0.3 42,-0.1 -2,-0.2 41,-0.1 -0.165 129.4 -18.3 -52.2 113.1 -17.1 36.6 28.5 99 321 A G T 3 S+ 0 0 35 1,-0.2 12,-2.4 40,-0.1 13,-0.4 0.462 124.0 82.0 74.6 4.2 -15.0 36.1 25.3 100 322 A I E < -GH 97 110C 15 -3,-2.4 -3,-1.3 10,-0.3 2,-0.3 -0.871 60.2-144.5-136.3 161.8 -12.3 38.6 26.4 101 323 A I E -GH 96 109C 0 8,-2.1 8,-2.7 -2,-0.3 2,-0.4 -0.933 28.4-121.9-120.6 153.4 -9.2 39.1 28.4 102 324 A Y E - 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