==== 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 21-MAR-11 3R6G . COMPND 2 MOLECULE: CASPASE-2 SUBUNIT P18; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.TANG,J.WELLS,M.ARKIN . 521 7 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20644.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 354 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 10.0 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 . 33 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 22.6 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 0 4 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 0 119 0, 0.0 2,-0.4 0, 0.0 196,-0.0 0.000 360.0 360.0 360.0 115.3 -4.1 13.3 43.1 2 175 A Q - 0 0 172 2,-0.0 2,-0.7 59,-0.0 56,-0.0 -0.998 360.0-142.6-136.3 138.2 -1.5 16.1 43.2 3 176 A V - 0 0 22 -2,-0.4 198,-0.2 58,-0.1 197,-0.1 -0.901 17.1-136.7-107.5 113.1 1.2 16.8 40.6 4 177 A K - 0 0 134 196,-1.2 200,-0.1 -2,-0.7 2,-0.1 -0.435 26.3-121.9 -63.2 132.9 4.6 17.9 42.0 5 178 A P - 0 0 70 0, 0.0 248,-0.2 0, 0.0 2,-0.1 -0.448 21.0-110.9 -75.8 151.4 6.0 20.9 39.9 6 179 A C - 0 0 9 246,-2.8 199,-0.1 -2,-0.1 198,-0.1 -0.487 36.9-113.5 -72.5 151.8 9.4 20.7 38.2 7 180 A T > - 0 0 73 197,-0.3 4,-2.1 -2,-0.1 5,-0.2 -0.567 19.1-117.3 -80.8 155.0 12.0 23.0 39.8 8 181 A P H > S+ 0 0 57 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.925 117.6 54.0 -55.7 -41.3 13.4 26.0 37.9 9 182 A E H > S+ 0 0 130 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.855 105.0 51.7 -60.6 -40.4 16.8 24.3 38.0 10 183 A F H > S+ 0 0 32 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.938 112.2 47.6 -66.5 -42.9 15.5 21.1 36.4 11 184 A Y H >X S+ 0 0 38 -4,-2.1 4,-2.7 1,-0.2 3,-1.2 0.949 110.4 51.4 -56.2 -51.6 14.0 23.1 33.6 12 185 A Q H 3< S+ 0 0 113 -4,-2.6 4,-0.3 1,-0.3 -1,-0.2 0.852 114.6 43.0 -58.5 -36.6 17.2 25.1 33.0 13 186 A T H 3< S+ 0 0 101 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.521 124.1 33.4 -90.7 -4.9 19.3 21.9 32.8 14 187 A H H X< S+ 0 0 53 -3,-1.2 3,-0.9 -4,-0.8 -2,-0.2 0.599 91.5 82.9-121.2 -17.6 16.8 19.9 30.6 15 188 A F G >< S+ 0 0 73 -4,-2.7 3,-1.1 1,-0.2 -3,-0.1 0.798 86.1 59.6 -64.4 -29.0 15.0 22.3 28.2 16 189 A Q G 3 S+ 0 0 132 -4,-0.3 -1,-0.2 1,-0.3 -2,-0.1 0.789 111.0 40.4 -73.6 -26.3 17.7 22.4 25.6 17 190 A L G < S+ 0 0 129 -3,-0.9 230,-0.9 2,-0.1 2,-0.3 -0.121 109.4 71.6-111.4 34.7 17.7 18.6 25.0 18 191 A A B < S-a 247 0A 1 -3,-1.1 230,-0.2 228,-0.2 3,-0.1 -0.933 94.0 -83.0-140.2 159.4 13.9 18.2 25.1 19 192 A Y - 0 0 8 228,-2.2 230,-0.3 -2,-0.3 2,-0.2 -0.392 61.0 -93.4 -56.1 145.9 10.9 19.1 22.9 20 193 A R + 0 0 111 1,-0.1 -1,-0.1 -4,-0.1 3,-0.1 -0.463 58.0 165.2 -59.6 125.0 9.8 22.7 23.5 21 194 A L + 0 0 2 -2,-0.2 -1,-0.1 -3,-0.1 5,-0.1 -0.451 33.2 102.1-150.0 73.3 7.1 22.4 26.2 22 195 A Q + 0 0 44 3,-0.1 4,-0.1 4,-0.1 -1,-0.1 0.363 42.3 122.2-138.1 0.4 6.3 25.7 27.8 23 196 A S - 0 0 19 3,-0.2 70,-0.1 -3,-0.1 71,-0.0 -0.228 65.8-108.2 -64.2 156.9 3.0 26.9 26.2 24 197 A R S S+ 0 0 130 68,-0.2 2,-0.2 1,-0.1 40,-0.1 -0.932 115.3 32.6-130.2 105.9 0.0 27.6 28.5 25 198 A P S S- 0 0 34 0, 0.0 69,-0.4 0, 0.0 39,-0.2 0.538 92.4-142.7 -73.4 163.0 -1.9 25.4 28.0 26 199 A R S S- 0 0 12 37,-2.6 68,-1.0 1,-0.3 69,-0.8 0.751 70.6 -54.9 -62.8 -24.9 0.7 22.7 27.3 27 200 A G E -b 95 0B 0 36,-0.4 38,-2.4 67,-0.2 2,-0.3 -0.930 65.5 -73.9 168.4 179.4 -1.7 21.4 24.7 28 201 A L E -bc 96 65B 7 67,-0.6 69,-2.0 -2,-0.3 2,-0.4 -0.769 42.5-156.2 -94.0 148.4 -5.2 20.2 24.3 29 202 A A E -bc 97 66B 0 36,-2.7 38,-3.3 -2,-0.3 2,-0.5 -0.974 1.7-155.9-123.3 141.3 -6.1 16.8 25.7 30 203 A L E -bc 98 67B 3 67,-2.2 69,-3.1 -2,-0.4 2,-0.6 -0.986 5.2-170.1-117.8 125.9 -9.0 14.5 24.6 31 204 A V E -bc 99 68B 0 36,-2.8 38,-2.6 -2,-0.5 2,-0.6 -0.960 7.3-177.4-112.0 111.6 -10.5 11.9 26.8 32 205 A L E -bc 100 69B 2 67,-2.6 69,-2.6 -2,-0.6 2,-0.5 -0.937 5.9-176.1-116.2 108.7 -12.9 9.6 24.9 33 206 A S E -bc 101 70B 4 36,-2.7 38,-2.7 -2,-0.6 2,-0.5 -0.944 12.6-171.0-112.7 123.3 -14.5 7.0 27.2 34 207 A N + 0 0 0 67,-3.0 3,-0.1 -2,-0.5 76,-0.1 -0.952 23.7 148.2-110.8 123.2 -16.9 4.3 26.0 35 208 A V + 0 0 17 -2,-0.5 10,-3.2 1,-0.2 2,-0.5 0.652 55.8 58.5-125.6 -33.1 -18.6 2.4 28.9 36 209 A H + 0 0 105 8,-0.2 -1,-0.2 1,-0.1 7,-0.1 -0.933 64.4 158.8-111.9 120.2 -22.1 1.3 27.7 37 210 A F + 0 0 29 -2,-0.5 75,-0.1 5,-0.3 6,-0.1 0.362 18.6 152.0-113.3-124.2 -22.4 -1.0 24.6 38 211 A T 0 0 82 4,-0.3 5,-0.0 1,-0.1 -2,-0.0 0.654 360.0 360.0 80.6 117.3 -24.7 -3.5 22.8 39 212 A G 0 0 95 75,-0.1 75,-0.1 74,-0.0 -1,-0.1 -0.991 360.0 360.0-151.1 360.0 -24.5 -4.0 19.0 40 ! 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 41 215 A E 0 0 145 0, 0.0 2,-0.6 0, 0.0 73,-0.0 0.000 360.0 360.0 360.0 13.6 -20.7 -9.5 23.2 42 216 A L - 0 0 40 -3,-0.1 -4,-0.3 70,-0.1 -5,-0.3 -0.911 360.0-145.3-114.2 108.1 -19.4 -6.2 24.8 43 217 A E - 0 0 68 -2,-0.6 -5,-0.0 1,-0.1 60,-0.0 -0.416 31.1 -89.2 -77.7 145.7 -19.9 -6.0 28.6 44 218 A F - 0 0 112 1,-0.2 2,-2.0 -2,-0.1 -8,-0.2 -0.214 42.5-121.7 -48.2 131.5 -20.6 -2.8 30.5 45 219 A R > - 0 0 1 -10,-3.2 3,-2.1 -3,-0.1 4,-0.3 -0.519 33.1-164.6 -89.1 79.4 -17.2 -1.2 31.4 46 220 A S T 3 S+ 0 0 36 -2,-2.0 142,-0.1 1,-0.3 140,-0.1 -0.396 75.3 21.5 -63.2 130.2 -17.7 -1.1 35.1 47 221 A G T >> S+ 0 0 3 -2,-0.1 4,-1.3 139,-0.1 3,-0.8 0.264 88.2 115.1 90.8 -9.6 -15.1 1.2 36.7 48 222 A G H <> + 0 0 0 -3,-2.1 4,-2.0 1,-0.2 -2,-0.1 0.739 69.2 63.5 -58.6 -23.7 -14.6 2.9 33.4 49 223 A D H 3> S+ 0 0 108 -4,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.866 99.4 51.2 -71.8 -35.9 -16.0 6.0 35.1 50 224 A V H <> S+ 0 0 47 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.859 108.9 51.9 -66.6 -39.2 -13.1 6.1 37.5 51 225 A D H X S+ 0 0 2 -4,-1.3 4,-2.7 2,-0.2 5,-0.2 0.961 110.9 47.3 -60.1 -52.5 -10.6 6.0 34.6 52 226 A H H X S+ 0 0 34 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.931 115.0 44.5 -56.1 -51.8 -12.3 8.9 32.8 53 227 A S H X S+ 0 0 63 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.899 113.3 52.4 -63.0 -41.5 -12.4 11.1 35.9 54 228 A T H X S+ 0 0 46 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.919 111.8 44.7 -61.2 -44.4 -8.8 10.2 36.9 55 229 A L H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 5,-0.3 0.893 110.7 53.6 -70.1 -39.1 -7.5 11.1 33.4 56 230 A V H X S+ 0 0 24 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.938 113.8 43.2 -59.6 -46.3 -9.5 14.4 33.2 57 231 A T H X S+ 0 0 67 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.910 114.8 50.0 -64.0 -45.5 -8.1 15.4 36.6 58 232 A L H X S+ 0 0 7 -4,-2.5 4,-1.4 -5,-0.2 -2,-0.2 0.937 111.7 46.0 -61.3 -50.6 -4.5 14.3 35.7 59 233 A F H <>S+ 0 0 0 -4,-2.9 5,-2.3 2,-0.2 -1,-0.2 0.892 112.1 52.1 -64.5 -39.0 -4.4 16.1 32.3 60 234 A K H ><5S+ 0 0 127 -4,-2.0 3,-1.4 -5,-0.3 -1,-0.2 0.924 110.4 48.5 -57.9 -43.6 -5.8 19.3 33.8 61 235 A L H 3<5S+ 0 0 79 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.740 105.2 58.3 -70.1 -23.4 -3.1 19.2 36.6 62 236 A L T 3<5S- 0 0 2 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.372 126.8-102.9 -83.2 0.1 -0.5 18.6 33.9 63 237 A G T < 5S+ 0 0 32 -3,-1.4 -37,-2.6 1,-0.3 -36,-0.4 0.728 75.1 137.3 88.4 24.1 -1.6 21.9 32.4 64 238 A Y < - 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