==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 14-NOV-03 1RHK . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.W.BECKER,J.ROTONDA,S.M.SOISSON . 235 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11032.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 8.9 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 23 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 23.4 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+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 0 0 0 0 0 0 0 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 0 1 2 0 1 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 . 1 3 0 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 . 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 1 150 A D 0 0 155 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 134.9 22.2 121.6 -7.8 2 151 A N + 0 0 109 2,-0.1 226,-2.1 225,-0.0 2,-0.3 0.258 360.0 70.7-132.8 9.7 25.1 119.5 -6.4 3 152 A S B S-a 228 0A 33 224,-0.3 226,-0.2 226,-0.0 2,-0.1 -0.960 87.2 -94.6-130.6 149.1 24.3 119.0 -2.8 4 153 A Y - 0 0 10 224,-2.6 2,-0.6 -2,-0.3 226,-0.3 -0.371 41.4-110.9 -63.8 133.4 21.7 116.9 -1.0 5 154 A K + 0 0 109 1,-0.2 3,-0.3 -2,-0.1 -1,-0.1 -0.516 43.0 168.8 -66.6 110.0 18.4 118.6 -0.1 6 155 A M + 0 0 16 -2,-0.6 -1,-0.2 1,-0.2 73,-0.1 0.080 51.9 91.8-111.7 22.3 18.5 118.8 3.7 7 156 A D + 0 0 116 72,-0.1 -1,-0.2 71,-0.1 4,-0.1 0.296 51.6 129.7 -99.9 10.0 15.6 121.2 4.2 8 156AA Y S S- 0 0 70 -3,-0.3 71,-0.2 2,-0.1 69,-0.1 -0.187 82.2 -92.9 -57.7 155.8 12.9 118.5 4.5 9 161 A P S S+ 0 0 110 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.835 111.2 23.0 -41.3 -40.4 10.7 119.0 7.6 10 162 A E E S-b 78 0B 69 67,-2.5 69,-2.8 1,-0.1 70,-0.2 -0.985 71.6-130.0-135.8 145.6 13.0 116.7 9.5 11 162AA M E - 0 0 32 38,-0.7 69,-1.9 -2,-0.4 2,-0.2 0.808 63.9-120.4 -57.2 -31.0 16.7 115.7 9.2 12 163 A G E -b 80 0B 0 37,-0.4 39,-2.9 67,-0.2 2,-0.2 -0.725 35.4 -37.3 124.0-173.3 15.6 112.1 9.6 13 164 A L E -bc 81 51B 0 67,-0.7 69,-2.2 -2,-0.2 2,-0.4 -0.583 35.9-162.0 -91.2 151.6 16.0 108.9 11.7 14 165 A C E -bc 82 52B 0 37,-2.4 39,-2.2 -2,-0.2 2,-0.6 -0.858 8.4-167.4-136.1 100.3 19.1 107.7 13.4 15 166 A I E -bc 83 53B 1 67,-2.7 69,-3.9 -2,-0.4 2,-0.6 -0.796 2.2-171.2 -93.1 120.7 19.1 104.1 14.5 16 167 A I E -bc 84 54B 0 37,-2.2 39,-2.2 -2,-0.6 2,-0.8 -0.947 4.7-165.7-112.6 114.9 21.9 103.0 16.8 17 168 A I E -bc 85 55B 2 67,-3.4 69,-2.7 -2,-0.6 2,-0.7 -0.896 9.9-172.6-102.5 111.4 22.1 99.3 17.4 18 169 A N E -bc 86 56B 0 37,-2.8 39,-2.1 -2,-0.8 2,-0.6 -0.887 4.5-175.1-111.3 105.0 24.4 98.8 20.4 19 170 A N + 0 0 1 67,-2.5 3,-0.1 -2,-0.7 76,-0.1 -0.881 20.8 148.9-102.4 119.8 25.3 95.2 21.2 20 171 A K + 0 0 59 -2,-0.6 11,-1.7 1,-0.2 2,-0.5 0.688 61.8 49.7-116.2 -36.2 27.4 94.7 24.4 21 172 A N - 0 0 76 9,-0.2 -1,-0.2 10,-0.1 2,-0.2 -0.934 64.0-170.3-118.6 118.4 26.4 91.3 25.7 22 173 A F - 0 0 20 -2,-0.5 76,-0.2 6,-0.3 75,-0.1 -0.629 37.1 -86.8-102.4 159.3 26.3 88.2 23.6 23 174 A H >>> - 0 0 87 74,-2.3 3,-2.4 -2,-0.2 4,-0.6 -0.417 36.4-124.7 -64.1 135.5 24.9 84.7 24.3 24 175 A K G >45S+ 0 0 199 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.871 109.0 60.9 -46.3 -45.9 27.5 82.5 26.1 25 175AA S G 345S+ 0 0 109 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.580 92.2 65.0 -62.8 -12.6 27.1 79.9 23.4 26 175BA T G <45S- 0 0 39 -3,-2.4 -1,-0.3 71,-0.2 -2,-0.2 0.703 97.7-137.1 -82.8 -19.4 28.3 82.3 20.6 27 175CA G T <<5 + 0 0 56 -3,-1.7 2,-0.4 -4,-0.6 -3,-0.1 0.473 55.6 141.6 77.2 1.0 31.7 82.4 22.2 28 176 A M < - 0 0 44 -5,-0.5 -6,-0.3 69,-0.2 -1,-0.3 -0.618 47.1-131.1 -81.1 129.7 31.7 86.2 21.6 29 177 A T - 0 0 91 -2,-0.4 2,-0.1 1,-0.1 -1,-0.1 -0.385 31.5 -88.2 -78.8 156.8 33.2 88.4 24.4 30 178 A S - 0 0 54 1,-0.1 2,-1.3 -2,-0.1 -9,-0.2 -0.365 30.6-132.5 -66.0 139.1 31.6 91.4 25.9 31 179 A R > - 0 0 0 -11,-1.7 3,-1.3 -2,-0.1 4,-0.2 -0.637 30.0-161.7 -95.0 77.2 32.2 94.7 24.1 32 180 A S T 3 + 0 0 42 -2,-1.3 134,-0.1 1,-0.2 203,-0.1 -0.178 68.9 23.0 -59.4 149.1 33.1 97.0 27.1 33 181 A G T >> S+ 0 0 9 1,-0.1 4,-1.0 133,-0.1 3,-0.6 0.438 84.6 115.7 74.8 -0.8 32.9 100.7 26.8 34 182 A T H <> + 0 0 0 -3,-1.3 4,-2.1 1,-0.2 5,-0.1 0.732 67.0 65.7 -71.6 -20.6 30.5 100.5 23.9 35 183 A D H 3> S+ 0 0 69 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.838 95.9 56.8 -67.6 -32.0 27.9 102.2 26.0 36 184 A V H <> S+ 0 0 65 -3,-0.6 4,-2.4 2,-0.2 -1,-0.2 0.914 107.1 48.4 -65.0 -42.5 30.1 105.3 25.9 37 185 A D H X S+ 0 0 0 -4,-1.0 4,-3.3 1,-0.2 5,-0.3 0.936 112.3 47.7 -62.3 -47.7 30.0 105.3 22.1 38 186 A A H X S+ 0 0 4 -4,-2.1 4,-1.3 1,-0.2 -1,-0.2 0.818 113.6 47.6 -64.1 -33.3 26.2 104.9 22.1 39 187 A A H X S+ 0 0 59 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.890 115.3 46.1 -73.7 -40.0 25.7 107.6 24.6 40 188 A N H X S+ 0 0 37 -4,-2.4 4,-2.3 2,-0.2 3,-0.2 0.952 113.4 47.0 -65.0 -54.2 28.1 109.9 22.7 41 189 A L H X S+ 0 0 0 -4,-3.3 4,-2.4 1,-0.2 5,-0.2 0.844 109.9 56.3 -58.2 -35.1 26.5 109.2 19.3 42 190 A R H X S+ 0 0 123 -4,-1.3 4,-0.8 -5,-0.3 -1,-0.2 0.903 110.5 43.0 -64.7 -42.1 23.1 109.7 20.8 43 191 A E H X S+ 0 0 88 -4,-1.6 4,-1.5 -3,-0.2 -2,-0.2 0.817 114.6 50.5 -73.4 -33.0 24.1 113.2 22.0 44 192 A T H < S+ 0 0 7 -4,-2.3 4,-0.5 1,-0.2 -2,-0.2 0.934 113.2 42.8 -72.9 -46.6 25.8 114.2 18.8 45 193 A F H <>S+ 0 0 2 -4,-2.4 5,-2.4 1,-0.2 -1,-0.2 0.685 107.7 62.8 -75.2 -15.0 23.0 113.2 16.5 46 194 A R H ><5S+ 0 0 137 -4,-0.8 3,-1.7 -5,-0.2 -1,-0.2 0.939 104.1 46.8 -72.0 -44.9 20.5 114.8 18.8 47 195 A N T 3<5S+ 0 0 86 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.587 105.2 60.0 -73.2 -8.5 22.1 118.2 18.3 48 196 A L T 3 5S- 0 0 28 -4,-0.5 -1,-0.3 2,-0.1 -2,-0.2 0.399 120.7-112.3 -94.0 0.8 22.1 117.5 14.5 49 197 A K T < 5 + 0 0 153 -3,-1.7 -38,-0.7 1,-0.3 -37,-0.4 0.784 66.0 146.4 74.4 32.9 18.3 117.2 14.8 50 198 A Y < - 0 0 10 -5,-2.4 2,-0.9 -39,-0.2 -1,-0.3 -0.757 56.3-118.1 -97.2 146.0 17.9 113.5 14.1 51 199 A E E -c 13 0B 85 -39,-2.9 -37,-2.4 -2,-0.3 2,-0.3 -0.763 42.2-153.9 -81.4 109.6 15.2 111.5 15.7 52 200 A V E -c 14 0B 29 -2,-0.9 2,-0.4 -39,-0.2 -37,-0.2 -0.671 18.9-173.8 -93.9 143.3 17.5 109.0 17.6 53 201 A R E -c 15 0B 68 -39,-2.2 -37,-2.2 -2,-0.3 2,-0.5 -0.935 7.9-159.9-136.3 110.2 16.5 105.5 18.7 54 202 A N E -c 16 0B 46 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.778 10.2-178.1 -91.2 131.1 18.9 103.4 20.8 55 203 A K E -c 17 0B 93 -39,-2.2 -37,-2.8 -2,-0.5 2,-0.4 -0.998 12.1-152.7-128.4 130.4 18.3 99.6 20.8 56 204 A N E -c 18 0B 83 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.886 58.3 -10.8-115.0 140.8 20.4 97.4 22.9 57 205 A D S S- 0 0 51 -39,-2.1 2,-0.2 -2,-0.4 -1,-0.2 0.897 75.2-179.9 46.4 61.2 21.6 93.8 22.7 58 206 A L - 0 0 19 -3,-0.2 39,-2.7 1,-0.1 40,-0.2 -0.612 25.8-120.6 -90.1 148.4 19.3 92.6 19.8 59 207 A T > - 0 0 28 37,-0.3 4,-2.5 -2,-0.2 5,-0.2 -0.411 33.7-103.0 -79.7 162.4 19.3 89.1 18.4 60 208 A R H > S+ 0 0 100 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.941 125.0 53.1 -49.8 -47.9 20.1 88.6 14.7 61 209 A E H > S+ 0 0 94 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.909 109.0 46.7 -52.9 -51.2 16.4 88.1 14.2 62 210 A E H > S+ 0 0 72 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.867 107.1 58.1 -63.6 -36.1 15.4 91.4 15.9 63 211 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.972 112.0 40.2 -57.9 -52.5 18.1 93.3 14.0 64 212 A V H X S+ 0 0 24 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.887 114.4 54.4 -60.7 -41.2 16.6 92.2 10.6 65 213 A E H X S+ 0 0 88 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.2 0.878 109.5 47.5 -60.1 -41.2 13.1 92.7 12.1 66 214 A L H X S+ 0 0 18 -4,-2.8 4,-2.9 2,-0.2 -2,-0.2 0.914 112.9 47.3 -68.5 -44.1 13.9 96.3 13.1 67 215 A M H X S+ 0 0 0 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.902 110.0 53.4 -65.3 -41.3 15.5 97.1 9.7 68 216 A R H X S+ 0 0 98 -4,-2.7 4,-1.4 1,-0.2 -1,-0.2 0.929 114.7 41.7 -58.5 -46.4 12.5 95.7 7.9 69 217 A D H X S+ 0 0 66 -4,-1.8 4,-1.0 1,-0.2 -2,-0.2 0.899 110.5 54.7 -70.2 -42.3 10.1 97.8 9.9 70 218 A V H < S+ 0 0 0 -4,-2.9 3,-0.2 1,-0.2 -1,-0.2 0.844 109.3 50.4 -60.9 -32.6 12.2 101.0 9.8 71 219 A S H < S+ 0 0 16 -4,-2.0 46,-0.2 1,-0.2 -1,-0.2 0.845 104.1 56.4 -74.1 -34.7 12.2 100.7 6.0 72 220 A K H < S+ 0 0 153 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.695 89.2 96.7 -72.3 -17.0 8.5 100.3 5.7 73 221 A E S < S- 0 0 56 -4,-1.0 2,-0.6 -3,-0.2 44,-0.2 -0.145 88.4-100.7 -63.5 166.9 8.0 103.6 7.5 74 222 A D + 0 0 81 1,-0.1 3,-0.2 43,-0.1 -1,-0.1 -0.847 36.0 177.6 -98.1 123.3 7.4 106.7 5.5 75 224 A H > + 0 0 0 -2,-0.6 3,-1.4 1,-0.2 -1,-0.1 0.088 43.5 118.3-109.3 22.3 10.4 109.0 5.1 76 225 A S T 3 S+ 0 0 52 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.841 82.6 38.9 -56.2 -40.0 8.8 111.5 2.8 77 226 A K T 3 S+ 0 0 112 -3,-0.2 -67,-2.5 -69,-0.1 2,-0.4 0.327 101.9 93.6 -94.3 7.3 9.3 114.4 5.3 78 227 A R E < -b 10 0B 24 -3,-1.4 -67,-0.2 -69,-0.2 -66,-0.1 -0.854 61.9-154.6-105.1 135.3 12.7 113.1 6.3 79 228 A S E S- 0 0 0 -69,-2.8 2,-0.2 -2,-0.4 -67,-0.2 0.899 70.6 -12.0 -71.0 -44.8 15.9 114.4 4.6 80 229 A S E -b 12 0B 0 -69,-1.9 -67,-0.7 -70,-0.2 2,-0.4 -0.812 58.6-121.1-146.2-175.5 18.1 111.4 5.3 81 230 A F E -bd 13 123B 0 41,-2.0 43,-3.0 -2,-0.2 2,-0.4 -0.997 18.6-169.4-139.5 130.5 18.6 108.1 7.1 82 231 A V E -bd 14 124B 0 -69,-2.2 -67,-2.7 -2,-0.4 2,-0.5 -0.980 3.3-176.7-125.7 130.0 21.4 107.1 9.5 83 232 A C E -bd 15 125B 0 41,-2.7 43,-2.6 -2,-0.4 2,-0.5 -0.990 6.6-165.4-125.5 125.2 22.0 103.6 10.8 84 233 A V E -bd 16 126B 0 -69,-3.9 -67,-3.4 -2,-0.5 2,-0.6 -0.946 1.0-165.1-115.1 123.3 24.8 103.0 13.4 85 234 A L E +bd 17 127B 2 41,-3.0 43,-3.2 -2,-0.5 2,-0.6 -0.926 7.7 179.6-112.8 116.1 26.0 99.5 14.1 86 235 A L E +bd 18 128B 0 -69,-2.7 -67,-2.5 -2,-0.6 2,-0.3 -0.950 41.6 80.5-115.6 109.7 28.1 98.8 17.2 87 236 A S S S- 0 0 3 41,-2.5 43,-0.3 -2,-0.6 2,-0.2 -0.972 77.8 -54.1-179.5-171.0 29.1 95.2 17.6 88 237 A H + 0 0 3 7,-0.3 7,-3.2 -2,-0.3 2,-0.3 -0.501 61.8 143.0 -84.3 161.6 31.4 92.3 16.6 89 238 A G E -G 94 0C 0 148,-1.1 43,-0.4 5,-0.3 2,-0.3 -0.987 36.4-137.6-175.8-175.8 31.8 91.3 13.0 90 239 A E E > -G 93 0C 70 3,-1.8 3,-3.1 -2,-0.3 42,-0.2 -0.866 65.3 -39.6-149.0 177.9 33.8 90.2 10.0 91 240 A E T 3 S- 0 0 95 40,-0.4 40,-0.1 1,-0.3 3,-0.1 -0.248 132.4 -9.4 -50.7 116.7 34.0 91.2 6.4 92 241 A G T 3 S+ 0 0 29 1,-0.2 11,-2.1 10,-0.1 2,-0.4 0.609 119.9 101.6 68.0 14.9 30.4 92.0 5.4 93 242 A I E < -GH 90 102C 49 -3,-3.1 -3,-1.8 9,-0.3 2,-0.4 -0.985 46.7-172.9-133.3 138.5 29.1 90.5 8.7 94 243 A I E -GH 89 101C 4 7,-3.0 7,-2.4 -2,-0.4 2,-0.4 -0.991 28.1-118.6-129.1 140.2 27.8 92.0 11.9 95 244 A F E - 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