==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-NOV-03 1RHJ . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.W.BECKER,J.ROTONDA,S.M.SOISSON . 462 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18283.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 339 73.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 14.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 9.7 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 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 . 46 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 24.2 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 2 0 0 0 0 0 1 3 2 2 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 0 2 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 4 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 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 1 150 A D 0 0 168 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 115.6 -113.9 43.1 79.9 2 151 A N + 0 0 47 225,-0.1 226,-2.5 2,-0.1 2,-0.4 -0.083 360.0 81.5-101.6 32.7 -112.2 40.2 78.2 3 152 A S B S-a 228 0A 25 224,-0.3 226,-0.2 226,-0.0 3,-0.1 -0.992 85.1-107.5-141.3 129.0 -113.4 41.1 74.7 4 153 A Y - 0 0 12 224,-2.2 2,-0.8 -2,-0.4 226,-0.2 -0.205 36.3-109.4 -55.2 140.6 -112.0 43.7 72.3 5 154 A K + 0 0 110 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.639 44.9 167.9 -73.7 108.3 -114.0 46.8 71.8 6 155 A M + 0 0 15 -2,-0.8 -1,-0.1 226,-0.2 73,-0.1 -0.013 51.2 92.4-112.3 27.8 -115.3 46.3 68.2 7 156 A D + 0 0 108 72,-0.1 -1,-0.2 71,-0.1 4,-0.1 0.008 51.1 129.6-110.3 26.6 -117.9 49.1 68.4 8 156AA Y S S- 0 0 73 -3,-0.2 71,-0.1 2,-0.2 69,-0.1 -0.298 82.5 -91.3 -71.6 165.0 -115.7 51.9 67.0 9 161 A P S S+ 0 0 108 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.857 112.9 21.0 -47.2 -36.0 -117.1 54.0 64.2 10 162 A E E -b 78 0B 74 67,-2.2 69,-2.9 1,-0.1 70,-0.3 -0.994 69.1-132.3-140.5 144.3 -115.5 51.5 61.8 11 162AA M E - 0 0 29 38,-0.7 69,-1.7 -2,-0.3 2,-0.2 0.863 63.2-122.2 -56.6 -38.6 -114.1 48.0 62.0 12 163 A G E -b 80 0B 1 37,-0.4 39,-2.6 67,-0.2 -1,-0.2 -0.695 35.7 -34.8 125.2-177.3 -110.9 49.1 60.3 13 164 A L E -bc 81 51B 0 67,-0.6 69,-1.9 -2,-0.2 2,-0.4 -0.433 34.8-162.9 -82.1 154.3 -108.8 48.6 57.2 14 165 A C E -bc 82 52B 0 37,-2.1 39,-2.4 67,-0.2 2,-0.6 -0.857 11.1-165.2-137.3 97.2 -108.1 45.2 55.5 15 166 A I E -bc 83 53B 1 67,-2.8 69,-3.5 -2,-0.4 2,-0.6 -0.773 3.4-167.0 -89.4 121.4 -105.0 45.5 53.3 16 167 A I E -bc 84 54B 0 37,-2.8 39,-2.4 -2,-0.6 2,-0.7 -0.935 4.9-168.4-113.6 115.4 -104.8 42.6 50.8 17 168 A I E -bc 85 55B 3 67,-3.3 69,-2.8 -2,-0.6 2,-0.7 -0.895 7.5-176.4-105.9 109.1 -101.5 42.1 49.0 18 169 A N E -bc 86 56B 0 37,-2.3 39,-1.8 -2,-0.7 2,-0.7 -0.896 2.8-174.7-110.6 105.7 -101.9 39.6 46.2 19 170 A N + 0 0 0 67,-2.9 12,-0.1 -2,-0.7 3,-0.1 -0.881 19.2 151.8-103.6 113.0 -98.7 38.8 44.3 20 171 A K + 0 0 52 -2,-0.7 11,-2.3 1,-0.2 2,-0.5 0.815 59.4 49.3-105.2 -44.9 -99.2 36.5 41.3 21 172 A N - 0 0 85 9,-0.2 2,-0.4 10,-0.1 -1,-0.2 -0.869 65.1-165.9-106.9 132.2 -96.4 37.4 38.8 22 173 A F - 0 0 23 -2,-0.5 76,-0.2 6,-0.4 5,-0.1 -0.913 30.8 -95.2-120.3 143.0 -92.8 37.6 39.7 23 174 A H >>> - 0 0 86 74,-1.9 3,-1.9 -2,-0.4 4,-0.8 -0.110 31.8-123.7 -48.8 142.3 -89.7 39.0 37.9 24 175 A K G >45S+ 0 0 204 1,-0.3 3,-0.7 2,-0.2 -1,-0.1 0.879 108.9 71.6 -57.4 -38.6 -87.8 36.4 35.9 25 175AA S G 345S+ 0 0 112 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.491 97.7 52.2 -58.1 -1.7 -84.7 37.4 37.9 26 175BA T G <45S- 0 0 40 -3,-1.9 -1,-0.2 2,-0.1 -2,-0.2 0.769 93.8-137.6-104.5 -36.5 -86.3 35.6 40.9 27 175CA G T <<5 + 0 0 62 -4,-0.8 2,-0.4 -3,-0.7 -3,-0.1 0.594 53.5 143.0 86.8 10.0 -87.2 32.2 39.5 28 176 A M < - 0 0 67 -5,-0.6 -6,-0.4 69,-0.1 -1,-0.3 -0.708 47.6-126.9 -87.5 134.6 -90.6 32.3 41.2 29 177 A T - 0 0 96 -2,-0.4 2,-0.3 1,-0.1 59,-0.1 -0.343 31.7 -91.4 -77.5 159.3 -93.5 30.7 39.4 30 178 A S - 0 0 50 1,-0.1 2,-1.7 -9,-0.1 -9,-0.2 -0.547 36.1-129.0 -71.4 131.3 -96.8 32.5 38.7 31 179 A R > - 0 0 3 -11,-2.3 3,-2.0 -2,-0.3 4,-0.2 -0.491 28.2-163.3 -86.4 72.7 -99.2 31.8 41.5 32 180 A S T 3 S+ 0 0 54 -2,-1.7 136,-0.1 1,-0.2 134,-0.1 -0.267 72.5 27.4 -56.3 131.4 -102.3 30.7 39.5 33 181 A G T >> S+ 0 0 7 133,-0.1 4,-1.1 134,-0.1 3,-0.8 0.167 85.5 109.1 101.3 -16.4 -105.5 30.8 41.5 34 182 A T H <> S+ 0 0 0 -3,-2.0 4,-2.6 1,-0.3 5,-0.1 0.825 70.7 63.0 -62.5 -31.9 -104.4 33.6 43.9 35 183 A D H 3> S+ 0 0 78 -4,-0.2 4,-2.6 1,-0.2 5,-0.3 0.842 98.4 57.0 -60.7 -33.9 -106.8 36.0 42.3 36 184 A V H <> S+ 0 0 58 -3,-0.8 4,-2.1 2,-0.2 -1,-0.2 0.913 108.3 46.2 -63.0 -43.0 -109.6 33.8 43.4 37 185 A D H X S+ 0 0 0 -4,-1.1 4,-3.3 2,-0.2 5,-0.3 0.949 111.2 52.2 -63.8 -48.7 -108.4 34.2 47.0 38 186 A A H X S+ 0 0 4 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.930 114.0 41.7 -53.0 -52.6 -108.0 38.0 46.7 39 187 A A H X S+ 0 0 62 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.868 114.2 53.8 -64.5 -36.7 -111.5 38.4 45.4 40 188 A N H X S+ 0 0 42 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.928 110.2 45.9 -63.5 -47.1 -112.8 36.0 48.0 41 189 A L H X S+ 0 0 0 -4,-3.3 4,-2.8 1,-0.2 5,-0.2 0.866 108.8 56.9 -64.4 -37.7 -111.1 37.9 50.9 42 190 A R H X S+ 0 0 121 -4,-2.1 4,-1.0 -5,-0.3 -1,-0.2 0.916 112.1 41.1 -60.5 -45.0 -112.4 41.2 49.5 43 191 A E H X S+ 0 0 83 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.902 114.8 51.6 -69.9 -43.8 -116.0 40.0 49.7 44 192 A T H X S+ 0 0 5 -4,-2.4 4,-1.0 1,-0.2 -2,-0.2 0.951 114.5 41.5 -58.8 -52.2 -115.6 38.2 53.0 45 193 A F H <>S+ 0 0 2 -4,-2.8 5,-3.0 1,-0.2 -1,-0.2 0.675 109.4 58.6 -73.6 -15.7 -114.1 41.2 54.7 46 194 A R H ><5S+ 0 0 145 -4,-1.0 3,-1.6 -5,-0.2 -1,-0.2 0.899 105.4 51.0 -75.8 -40.0 -116.6 43.6 53.1 47 195 A N H 3<5S+ 0 0 77 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.778 106.6 54.7 -64.4 -27.1 -119.3 41.6 54.7 48 196 A L T 3<5S- 0 0 19 -4,-1.0 -1,-0.3 -5,-0.1 -2,-0.2 0.459 122.5-109.6 -85.5 -0.9 -117.5 42.0 58.0 49 197 A K T < 5 + 0 0 151 -3,-1.6 -38,-0.7 1,-0.3 -37,-0.4 0.778 67.5 147.3 78.6 30.9 -117.5 45.7 57.5 50 198 A Y < - 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