==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-MAR-11 3R5J . COMPND 2 MOLECULE: CASPASE-2 SUBUNIT P18; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.TANG,J.WELLS,M.ARKIN . 517 7 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19863.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 349 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 12.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 29 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 116 22.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 1 3 0 0 0 0 2 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 2 4 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 . 2 6 5 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 4 0 0 0 0 0 0 0 0 1 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 1 174 A M 0 0 112 0, 0.0 2,-0.4 0, 0.0 193,-0.0 0.000 360.0 360.0 360.0 135.9 -20.4 19.0 10.6 2 175 A Q - 0 0 80 2,-0.0 2,-0.6 0, 0.0 53,-0.0 -0.997 360.0-146.5-136.9 142.1 -17.5 18.9 8.2 3 176 A V - 0 0 25 -2,-0.4 195,-0.1 55,-0.1 194,-0.1 -0.944 21.2-133.8-108.4 114.8 -14.7 16.3 7.7 4 177 A K - 0 0 70 193,-1.2 197,-0.1 -2,-0.6 2,-0.1 -0.479 27.3-124.1 -63.4 128.2 -11.4 17.8 6.6 5 178 A P - 0 0 74 0, 0.0 245,-0.2 0, 0.0 196,-0.1 -0.415 21.4-109.3 -71.6 151.1 -10.0 15.7 3.7 6 179 A C - 0 0 8 243,-3.1 196,-0.1 -2,-0.1 195,-0.1 -0.410 36.8-111.1 -70.1 156.8 -6.5 14.1 3.8 7 180 A T > - 0 0 81 194,-0.3 4,-2.1 1,-0.1 5,-0.2 -0.580 19.9-117.8 -84.2 153.5 -3.9 15.7 1.6 8 181 A P H > S+ 0 0 69 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.885 118.1 54.1 -54.7 -38.0 -2.5 13.8 -1.4 9 182 A E H > S+ 0 0 66 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.833 104.7 52.8 -66.3 -36.1 0.9 13.9 0.3 10 183 A F H > S+ 0 0 29 2,-0.2 4,-0.9 1,-0.2 5,-0.2 0.951 110.8 47.3 -63.9 -48.9 -0.5 12.3 3.5 11 184 A Y H >X S+ 0 0 34 -4,-2.1 4,-2.4 1,-0.2 3,-0.9 0.930 110.9 51.8 -55.8 -47.6 -1.9 9.4 1.5 12 185 A Q H 3< S+ 0 0 119 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.860 113.7 43.1 -61.9 -33.9 1.3 8.9 -0.4 13 186 A T H 3< S+ 0 0 105 -4,-1.8 -1,-0.2 1,-0.1 -2,-0.2 0.536 124.6 32.5 -92.5 -3.9 3.4 8.7 2.7 14 187 A H H X< S+ 0 0 59 -3,-0.9 3,-0.9 -4,-0.9 -2,-0.2 0.593 91.0 83.6-123.7 -18.6 1.0 6.5 4.8 15 188 A F G >< S+ 0 0 78 -4,-2.4 3,-1.4 1,-0.2 -3,-0.1 0.849 84.4 62.6 -64.4 -32.4 -0.8 4.1 2.5 16 189 A Q G 3 S+ 0 0 83 -4,-0.3 -1,-0.2 1,-0.3 -2,-0.1 0.810 109.4 38.5 -64.4 -29.2 1.9 1.5 2.4 17 190 A L G < S+ 0 0 130 -3,-0.9 227,-1.3 2,-0.1 2,-0.3 0.052 110.4 73.7-109.2 25.2 1.8 0.7 6.2 18 191 A A B < S-a 244 0A 1 -3,-1.4 227,-0.2 225,-0.2 3,-0.1 -0.882 93.6 -82.2-129.6 163.3 -1.9 0.9 6.5 19 192 A Y - 0 0 10 225,-2.5 227,-0.3 -2,-0.3 2,-0.2 -0.381 58.6 -96.3 -56.5 144.4 -4.9 -1.1 5.6 20 193 A R + 0 0 129 1,-0.1 -1,-0.1 -4,-0.1 3,-0.1 -0.489 57.3 163.2 -62.2 125.0 -6.0 -0.6 2.0 21 194 A L + 0 0 1 -2,-0.2 -1,-0.1 -3,-0.1 5,-0.1 -0.442 31.4 104.4-151.2 71.7 -8.7 2.0 2.2 22 195 A Q + 0 0 43 3,-0.1 4,-0.1 4,-0.1 -1,-0.1 0.353 42.6 122.2-132.9 1.5 -9.5 3.6 -1.1 23 196 A S - 0 0 17 3,-0.2 67,-0.1 -3,-0.1 68,-0.1 -0.274 65.6-108.9 -65.6 154.3 -12.7 2.1 -2.3 24 197 A R S S+ 0 0 132 65,-0.2 2,-0.2 2,-0.1 37,-0.1 -0.968 114.3 32.2-127.5 111.9 -15.7 4.3 -3.0 25 198 A P S S- 0 0 37 0, 0.0 66,-0.3 0, 0.0 36,-0.2 0.613 92.9-142.4 -65.5 159.3 -17.8 3.9 -0.8 26 199 A R - 0 0 4 34,-2.5 65,-1.0 1,-0.3 66,-0.8 0.719 69.8 -52.3 -64.3 -22.2 -15.1 3.2 1.8 27 200 A G E -b 92 0B 0 33,-0.5 35,-2.6 64,-0.2 2,-0.3 -0.935 63.9 -75.3 166.1 172.0 -17.5 0.6 3.2 28 201 A L E -bc 93 62B 7 64,-0.6 66,-1.9 -2,-0.3 2,-0.4 -0.772 42.1-159.5 -89.6 147.4 -21.0 0.0 4.4 29 202 A A E -bc 94 63B 0 33,-2.6 35,-3.3 -2,-0.3 2,-0.4 -0.979 3.6-157.9-126.6 140.4 -21.9 1.4 7.8 30 203 A L E -bc 95 64B 4 64,-2.2 66,-2.9 -2,-0.4 2,-0.5 -0.985 4.4-170.5-116.1 130.2 -24.8 0.2 10.0 31 204 A V E -bc 96 65B 0 33,-2.5 35,-2.2 -2,-0.4 2,-0.6 -0.975 7.9-177.7-119.3 114.1 -26.2 2.5 12.7 32 205 A L E -bc 97 66B 2 64,-2.6 66,-2.5 -2,-0.5 2,-0.5 -0.964 4.1-178.3-117.4 110.6 -28.7 0.6 14.9 33 206 A S E -bc 98 67B 5 33,-2.3 35,-2.5 -2,-0.6 2,-0.5 -0.959 12.9-168.3-114.7 129.5 -30.4 2.7 17.6 34 207 A N + 0 0 0 64,-2.9 3,-0.1 -2,-0.5 73,-0.1 -0.978 24.2 149.4-112.3 124.1 -32.9 1.5 20.2 35 208 A V + 0 0 18 -2,-0.5 7,-2.2 1,-0.2 2,-0.5 0.673 54.9 63.6-124.0 -34.5 -34.6 4.3 22.1 36 209 A H 0 0 109 5,-0.2 -1,-0.2 6,-0.1 5,-0.1 -0.854 360.0 360.0-102.5 121.3 -38.1 3.0 23.0 37 210 A F 0 0 71 -2,-0.5 72,-0.1 2,-0.2 73,-0.1 -0.168 360.0 360.0-119.3 360.0 -38.3 0.1 25.4 38 ! 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 39 216 A L 0 0 102 0, 0.0 -2,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 116.7 -35.5 0.1 30.7 40 217 A E - 0 0 71 1,-0.1 2,-0.1 -4,-0.1 60,-0.0 -0.299 360.0 -87.0 -74.6 155.1 -36.1 3.8 30.3 41 218 A F - 0 0 114 1,-0.1 2,-1.5 -5,-0.1 -5,-0.2 -0.395 42.8-124.3 -54.5 129.2 -36.6 5.8 27.2 42 219 A R > - 0 0 1 -7,-2.2 3,-2.0 -2,-0.1 4,-0.3 -0.598 27.8-162.1 -87.2 82.7 -33.2 6.9 25.8 43 220 A S T 3 S+ 0 0 40 -2,-1.5 142,-0.1 1,-0.3 140,-0.1 -0.453 78.9 24.4 -65.1 130.6 -33.6 10.7 25.6 44 221 A G T 3> S+ 0 0 3 -2,-0.2 4,-1.8 139,-0.1 3,-0.5 0.237 87.7 112.6 94.2 -12.7 -30.9 12.1 23.4 45 222 A G H <> S+ 0 0 0 -3,-2.0 4,-2.2 1,-0.2 -2,-0.1 0.795 73.3 59.2 -60.1 -30.9 -30.6 8.8 21.5 46 223 A D H > S+ 0 0 112 -4,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.873 103.9 49.8 -63.6 -40.3 -32.1 10.6 18.5 47 224 A V H > S+ 0 0 46 -3,-0.5 4,-2.5 2,-0.2 -2,-0.2 0.913 110.9 49.5 -63.3 -47.1 -29.2 13.1 18.5 48 225 A D H X S+ 0 0 3 -4,-1.8 4,-2.3 2,-0.2 5,-0.2 0.915 111.4 50.1 -55.9 -47.3 -26.6 10.3 18.7 49 226 A H H X S+ 0 0 31 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.952 113.1 43.3 -61.9 -50.8 -28.2 8.5 15.9 50 227 A S H X S+ 0 0 62 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.876 111.5 56.1 -61.6 -40.1 -28.3 11.6 13.6 51 228 A T H X S+ 0 0 34 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.921 111.2 42.6 -58.9 -45.5 -24.8 12.5 14.5 52 229 A L H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.891 111.2 53.6 -73.3 -39.4 -23.4 9.1 13.5 53 230 A V H X S+ 0 0 23 -4,-2.3 4,-2.0 -5,-0.2 -1,-0.2 0.947 114.1 44.0 -57.9 -45.6 -25.4 8.9 10.3 54 231 A T H X S+ 0 0 64 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.932 114.2 50.2 -63.0 -46.5 -24.0 12.3 9.3 55 232 A L H X S+ 0 0 0 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.940 111.8 44.7 -58.9 -54.2 -20.4 11.4 10.4 56 233 A F H <>S+ 0 0 1 -4,-2.9 5,-2.5 1,-0.2 -1,-0.2 0.878 111.8 53.6 -65.7 -35.6 -20.2 8.1 8.5 57 234 A K H ><5S+ 0 0 127 -4,-2.0 3,-1.4 -5,-0.3 -1,-0.2 0.929 109.9 48.1 -59.7 -43.4 -21.7 9.6 5.4 58 235 A L H 3<5S+ 0 0 78 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.760 105.7 58.7 -68.7 -23.6 -19.1 12.4 5.5 59 236 A L T 3<5S- 0 0 3 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.412 126.1-101.2 -85.0 -0.3 -16.4 9.7 6.0 60 237 A G T < 5S+ 0 0 34 -3,-1.4 -34,-2.5 1,-0.3 -33,-0.5 0.674 75.6 138.4 94.0 19.7 -17.4 8.2 2.7 61 238 A Y < - 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