==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER APOPTOSIS 15-FEB-01 1I3O . COMPND 2 MOLECULE: CASPASE 3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.J.RIEDL,M.RENATUS,R.SCHWARZENBACHER,Q.ZHOU,C.SUN, . 693 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29896.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 469 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 10.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 62 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 53 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 82 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 155 22.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 2 2 4 2 2 0 0 0 2 4 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 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 6 1 6 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 1 148 A S 0 0 129 0, 0.0 2,-0.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0-138.4 6.3 30.6 6.1 2 149 A L + 0 0 152 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.711 360.0 14.0 170.9 139.0 9.5 31.3 4.0 3 150 A D + 0 0 102 -2,-0.2 3,-0.1 1,-0.1 4,-0.1 0.929 67.3 131.3 51.4 64.0 12.3 33.9 4.1 4 151 A N + 0 0 48 1,-0.1 237,-1.5 2,-0.1 2,-0.3 0.171 67.9 53.5-123.9 11.4 12.1 35.4 7.6 5 152 A S B S-a 241 0A 41 235,-0.3 237,-0.2 237,-0.0 -1,-0.1 -0.983 99.9 -92.1-142.6 143.9 15.8 34.9 8.3 6 153 A Y - 0 0 8 235,-2.5 2,-0.6 -2,-0.3 237,-0.3 -0.215 40.0-110.9 -58.5 147.5 18.7 36.2 6.2 7 154 A K + 0 0 98 1,-0.1 -1,-0.1 74,-0.1 3,-0.0 -0.700 38.5 171.9 -80.7 120.6 20.2 33.8 3.6 8 155 A M + 0 0 30 -2,-0.6 73,-0.2 1,-0.1 -1,-0.1 0.238 51.9 94.5-115.3 14.2 23.6 32.8 4.7 9 156 A D + 0 0 122 72,-0.1 -1,-0.1 71,-0.1 72,-0.1 0.892 49.2 123.0 -70.5 -45.0 24.4 30.1 2.1 10 156AA Y S S- 0 0 75 70,-0.1 71,-0.3 71,-0.1 69,-0.1 0.285 79.8-101.3 -19.2 141.5 26.2 32.3 -0.4 11 161 A P S S+ 0 0 92 0, 0.0 69,-0.2 0, 0.0 2,-0.1 0.886 105.8 40.9 -34.8 -74.0 29.7 31.0 -1.2 12 162 A E E S-b 80 0B 81 67,-2.0 69,-1.9 1,-0.1 70,-0.1 -0.469 72.5-140.9 -82.6 152.4 31.6 33.4 1.1 13 162AA M E - 0 0 29 38,-0.7 69,-0.8 1,-0.3 2,-0.2 0.794 57.6-108.8 -79.4 -30.1 30.5 34.4 4.6 14 163 A G E -b 82 0B 1 37,-0.3 39,-2.8 67,-0.2 -1,-0.3 -0.546 36.4 -53.8 124.8 170.2 31.6 38.0 4.0 15 164 A L E -bc 83 53B 0 67,-0.7 69,-2.3 37,-0.2 2,-0.3 -0.475 31.9-163.9 -82.0 152.7 34.2 40.5 5.0 16 165 A C E -bc 84 54B 0 37,-1.7 39,-1.8 67,-0.2 2,-0.5 -0.727 10.4-167.0-137.2 83.5 35.1 41.5 8.6 17 166 A I E -bc 85 55B 1 67,-2.2 69,-3.5 -2,-0.3 2,-0.6 -0.625 2.5-166.4 -76.1 122.7 37.0 44.8 8.5 18 167 A I E -bc 86 56B 0 37,-2.2 39,-2.2 -2,-0.5 2,-0.9 -0.921 3.5-164.0-114.1 107.1 38.6 45.4 11.9 19 168 A I E -bc 87 57B 1 67,-3.2 69,-2.4 -2,-0.6 2,-0.8 -0.809 7.5-173.8 -95.4 109.3 39.9 49.0 12.4 20 169 A N E -bc 88 58B 0 37,-3.2 39,-1.7 -2,-0.9 2,-0.8 -0.829 2.2-176.2-107.6 95.4 42.2 49.0 15.4 21 170 A N + 0 0 0 67,-2.3 3,-0.1 -2,-0.8 76,-0.1 -0.819 17.9 152.5 -96.0 108.2 43.4 52.5 16.3 22 171 A K + 0 0 54 -2,-0.8 11,-1.9 1,-0.2 2,-0.4 0.816 57.5 44.4-103.5 -41.5 45.9 52.5 19.2 23 172 A N - 0 0 83 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.903 64.8-162.9-113.6 140.2 48.1 55.6 18.8 24 173 A F - 0 0 25 -2,-0.4 76,-0.2 6,-0.3 75,-0.1 -0.895 28.7 -96.4-123.0 149.7 47.1 59.1 18.0 25 174 A H >> - 0 0 88 74,-2.6 3,-2.2 -2,-0.3 4,-0.8 -0.246 32.2-121.2 -56.0 144.7 48.9 62.3 16.8 26 175 A K T 34 S+ 0 0 210 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.816 112.1 70.8 -58.9 -25.3 49.9 64.7 19.5 27 175AA S T 34 S+ 0 0 100 1,-0.2 -1,-0.3 2,-0.1 73,-0.1 0.688 93.5 53.3 -64.0 -20.9 47.7 67.1 17.5 28 175BA T T <4 S- 0 0 26 -3,-2.2 -1,-0.2 71,-0.2 -2,-0.2 0.787 95.0-140.4 -85.6 -29.6 44.6 65.3 18.6 29 175CA G < + 0 0 39 -4,-0.8 2,-0.3 -3,-0.5 -3,-0.1 0.381 57.0 136.1 83.6 -5.2 45.3 65.5 22.3 30 176 A M - 0 0 20 -5,-0.4 -1,-0.3 69,-0.1 -6,-0.3 -0.557 50.2-132.5 -79.2 137.2 44.0 61.9 22.6 31 177 A T - 0 0 41 479,-1.8 -1,-0.1 -2,-0.3 -6,-0.1 -0.374 33.6 -84.0 -83.5 167.5 45.9 59.4 24.6 32 178 A S - 0 0 62 -2,-0.1 2,-0.3 1,-0.1 -9,-0.2 -0.197 27.3-134.7 -67.5 161.3 46.8 55.9 23.5 33 179 A R > - 0 0 4 -11,-1.9 3,-1.7 -3,-0.1 4,-0.2 -0.522 29.6-171.5-117.1 61.2 44.4 53.0 23.9 34 180 A S T 3 S+ 0 0 52 -2,-0.3 146,-0.1 1,-0.3 147,-0.1 -0.159 70.5 36.3 -51.6 147.4 46.7 50.4 25.3 35 181 A G T >> S+ 0 0 11 144,-0.1 4,-0.8 145,-0.1 3,-0.5 0.327 81.7 113.7 87.9 -8.2 45.1 47.0 25.5 36 182 A T H <> + 0 0 1 -3,-1.7 4,-2.3 1,-0.2 3,-0.4 0.830 67.4 63.6 -64.9 -30.8 43.3 47.6 22.2 37 183 A D H 3> S+ 0 0 66 1,-0.2 4,-3.2 2,-0.2 -1,-0.2 0.850 92.2 61.2 -63.1 -36.1 45.3 44.9 20.5 38 184 A V H <> S+ 0 0 62 -3,-0.5 4,-3.0 2,-0.2 -1,-0.2 0.911 109.1 45.2 -56.9 -39.5 43.9 42.1 22.8 39 185 A D H X S+ 0 0 2 -4,-0.8 4,-3.3 -3,-0.4 5,-0.3 0.978 111.2 50.0 -65.2 -57.8 40.5 43.1 21.3 40 186 A A H X S+ 0 0 7 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.859 115.5 46.5 -48.9 -39.7 41.8 43.3 17.7 41 187 A A H X S+ 0 0 60 -4,-3.2 4,-2.1 2,-0.2 3,-0.2 0.996 112.6 46.7 -66.8 -62.9 43.2 39.9 18.3 42 188 A N H X S+ 0 0 48 -4,-3.0 4,-2.8 1,-0.2 -2,-0.2 0.839 112.4 50.6 -47.6 -45.0 40.2 38.3 20.0 43 189 A L H X S+ 0 0 0 -4,-3.3 4,-3.0 2,-0.2 5,-0.3 0.940 107.6 54.1 -60.9 -47.5 37.8 39.6 17.3 44 190 A R H X S+ 0 0 116 -4,-1.7 4,-1.9 -5,-0.3 5,-0.2 0.948 112.4 42.7 -52.0 -54.3 40.0 38.2 14.6 45 191 A E H X S+ 0 0 118 -4,-2.1 4,-2.8 2,-0.2 3,-0.2 0.958 114.6 52.4 -56.2 -52.5 40.0 34.7 16.1 46 192 A T H < S+ 0 0 11 -4,-2.8 4,-0.5 1,-0.2 -2,-0.2 0.916 115.1 37.9 -49.8 -56.7 36.3 35.0 16.8 47 193 A F H <>S+ 0 0 2 -4,-3.0 5,-2.4 2,-0.2 -1,-0.2 0.684 111.5 58.4 -74.6 -19.2 35.2 36.0 13.3 48 194 A R H ><5S+ 0 0 121 -4,-1.9 3,-3.5 -5,-0.3 -2,-0.2 0.958 103.3 53.3 -71.8 -47.9 37.7 33.7 11.6 49 195 A N T 3<5S+ 0 0 107 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.731 104.1 58.1 -56.5 -19.0 36.1 30.8 13.4 50 196 A L T 3 5S- 0 0 24 -4,-0.5 -1,-0.3 -5,-0.2 -2,-0.2 0.353 122.1-110.8 -92.1 5.7 32.8 32.1 11.9 51 197 A K T < 5 + 0 0 157 -3,-3.5 -38,-0.7 1,-0.2 -37,-0.3 0.729 67.5 147.5 72.7 26.0 34.3 31.8 8.4 52 198 A Y < - 0 0 11 -5,-2.4 2,-1.3 -39,-0.2 -1,-0.2 -0.572 57.1-117.0 -88.4 154.8 34.6 35.5 7.8 53 199 A E E -c 15 0B 77 -39,-2.8 -37,-1.7 -2,-0.2 2,-0.2 -0.771 41.6-156.2 -91.3 93.5 37.4 36.9 5.6 54 200 A V E -c 16 0B 18 -2,-1.3 2,-0.4 -39,-0.2 -37,-0.2 -0.467 17.5-176.8 -77.5 142.5 39.0 39.0 8.3 55 201 A R E -c 17 0B 60 -39,-1.8 -37,-2.2 -2,-0.2 2,-0.2 -0.897 10.9-155.8-140.1 107.2 41.2 42.1 7.5 56 202 A N E -c 18 0B 49 -2,-0.4 2,-0.3 -39,-0.2 -37,-0.2 -0.578 10.8-176.8 -86.3 147.6 42.9 44.0 10.2 57 203 A K E -c 19 0B 84 -39,-2.2 -37,-3.2 -2,-0.2 2,-0.4 -0.989 8.1-155.9-139.0 143.6 43.9 47.6 9.9 58 204 A N E -c 20 0B 78 -2,-0.3 -37,-0.3 -39,-0.2 -39,-0.1 -0.963 59.8 -11.2-132.4 145.8 45.8 49.7 12.5 59 205 A D S S+ 0 0 50 -39,-1.7 -1,-0.2 -2,-0.4 -38,-0.1 0.867 77.2 173.7 41.0 53.6 46.2 53.4 13.3 60 206 A L - 0 0 14 -3,-0.1 39,-2.9 1,-0.1 40,-0.2 -0.477 28.0-122.1 -84.1 159.2 44.5 54.6 10.1 61 207 A T > - 0 0 21 37,-0.3 4,-2.9 38,-0.2 5,-0.2 -0.535 30.7-101.4 -94.6 167.4 43.7 58.3 9.6 62 208 A R H > S+ 0 0 92 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.925 127.2 48.7 -54.6 -42.5 40.2 59.7 9.1 63 209 A E H > S+ 0 0 104 1,-0.2 4,-3.6 2,-0.2 5,-0.3 0.962 110.1 49.9 -61.0 -52.4 41.1 59.9 5.4 64 210 A E H > S+ 0 0 84 1,-0.2 4,-3.8 2,-0.2 -1,-0.2 0.900 113.0 47.8 -53.8 -42.9 42.5 56.3 5.3 65 211 A I H X S+ 0 0 0 -4,-2.9 4,-3.0 2,-0.2 5,-0.3 0.968 113.1 46.1 -63.5 -53.9 39.3 55.1 7.0 66 212 A V H X S+ 0 0 22 -4,-2.9 4,-2.7 1,-0.2 -2,-0.2 0.931 117.8 45.4 -53.1 -47.0 37.0 57.0 4.6 67 213 A E H X S+ 0 0 113 -4,-3.6 4,-2.6 -5,-0.2 -2,-0.2 0.930 111.4 51.6 -62.5 -48.2 39.1 55.7 1.8 68 214 A L H X S+ 0 0 25 -4,-3.8 4,-2.7 -5,-0.3 5,-0.2 0.950 112.8 44.8 -55.0 -52.9 39.3 52.1 3.1 69 215 A M H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 5,-0.2 0.953 111.4 53.3 -56.8 -51.7 35.5 52.0 3.5 70 216 A R H X S+ 0 0 100 -4,-2.7 4,-0.6 -5,-0.3 -1,-0.2 0.899 112.0 45.6 -50.9 -46.0 34.9 53.5 0.0 71 217 A D H >< S+ 0 0 84 -4,-2.6 3,-2.0 1,-0.2 4,-0.3 0.977 114.0 46.6 -63.1 -54.4 37.2 51.0 -1.6 72 218 A V H >< S+ 0 0 2 -4,-2.7 3,-1.2 1,-0.3 -2,-0.2 0.826 106.5 60.1 -57.6 -31.8 35.6 48.0 0.3 73 219 A S H 3< S+ 0 0 8 -4,-2.9 -1,-0.3 1,-0.3 46,-0.2 0.681 104.3 52.0 -70.5 -15.6 32.2 49.4 -0.6 74 220 A K T << S+ 0 0 154 -3,-2.0 -1,-0.3 -4,-0.6 -2,-0.2 0.416 85.8 101.0-101.5 0.2 33.1 49.0 -4.2 75 221 A E S < S- 0 0 60 -3,-1.2 2,-0.8 -4,-0.3 44,-0.2 -0.159 86.8 -99.5 -70.8 178.3 34.3 45.4 -4.1 76 222 A D > + 0 0 104 1,-0.1 3,-0.6 43,-0.1 -1,-0.1 -0.799 40.2 174.9-109.3 92.3 31.8 42.8 -5.4 77 224 A H G > + 0 0 0 -2,-0.8 3,-2.1 1,-0.2 -1,-0.1 0.229 42.8 119.8 -78.3 14.2 30.1 41.2 -2.4 78 225 A S G 3 S+ 0 0 61 1,-0.3 -1,-0.2 3,-0.0 -68,-0.1 0.865 80.2 38.0 -48.0 -45.2 27.8 39.2 -4.8 79 226 A K G < S+ 0 0 126 -3,-0.6 -67,-2.0 -69,-0.1 2,-0.4 0.365 102.2 95.5 -92.0 7.9 29.0 35.8 -3.5 80 227 A R E < -b 12 0B 21 -3,-2.1 -67,-0.2 -69,-0.2 -66,-0.1 -0.834 62.0-152.9-103.0 135.3 29.2 37.1 0.1 81 228 A S E S- 0 0 0 -69,-1.9 2,-0.3 -2,-0.4 -67,-0.2 0.750 70.5 -14.6 -75.6 -28.2 26.4 36.6 2.6 82 229 A S E -b 14 0B 0 -69,-0.8 -67,-0.7 41,-0.1 2,-0.3 -0.885 56.7-120.1-158.1-171.9 27.1 39.6 4.8 83 230 A F E -bd 15 125B 0 41,-1.7 43,-3.2 -2,-0.3 2,-0.4 -0.982 18.0-172.6-148.6 135.5 29.4 42.4 5.9 84 231 A V E -bd 16 126B 0 -69,-2.3 -67,-2.2 -2,-0.3 2,-0.4 -0.993 3.2-177.8-133.4 135.3 31.0 43.3 9.2 85 232 A C E -bd 17 127B 0 41,-2.4 43,-2.8 -2,-0.4 2,-0.5 -0.996 7.5-164.5-133.0 126.0 33.1 46.3 10.3 86 233 A V E -bd 18 128B 0 -69,-3.5 -67,-3.2 -2,-0.4 2,-0.5 -0.952 3.8-163.8-116.8 120.5 34.5 46.7 13.8 87 234 A L E -bd 19 129B 0 41,-2.9 43,-2.7 -2,-0.5 2,-0.5 -0.891 8.6-179.5-106.5 127.6 35.8 50.1 14.9 88 235 A L E +bd 20 130B 0 -69,-2.4 -67,-2.3 -2,-0.5 2,-0.3 -0.942 40.5 93.8-125.7 106.1 38.1 50.4 17.9 89 236 A S S S- 0 0 1 41,-1.4 43,-0.3 -2,-0.5 9,-0.1 -0.955 75.0 -62.1-171.1-177.4 39.0 54.0 18.7 90 237 A H + 0 0 11 -2,-0.3 7,-2.1 41,-0.2 2,-0.3 -0.376 62.0 146.4 -76.5 166.2 38.1 57.1 20.7 91 238 A G E -M 96 0C 11 5,-0.2 43,-0.6 418,-0.2 2,-0.3 -0.989 32.4-153.3 177.8 174.8 34.8 58.8 20.1 92 239 A E E > -M 95 0C 70 3,-1.0 3,-3.5 -2,-0.3 42,-0.2 -0.884 66.7 -24.2-153.0 178.2 31.7 60.7 21.3 93 240 A E T 3 S- 0 0 108 40,-0.4 40,-0.1 1,-0.3 3,-0.1 -0.019 133.6 -15.7 -35.2 109.5 28.1 60.9 20.2 94 241 A G T 3 S+ 0 0 37 1,-0.2 11,-1.8 10,-0.1 12,-0.4 0.571 117.1 103.9 67.3 13.6 28.2 59.9 16.5 95 242 A I E < -MN 92 104C 38 -3,-3.5 -3,-1.0 9,-0.2 2,-0.3 -0.945 43.5-174.1-130.3 148.3 31.9 60.3 16.1 96 243 A I E -MN 91 103C 1 7,-2.0 7,-1.9 -2,-0.3 2,-0.4 -0.966 27.2-118.0-134.5 149.7 34.9 57.9 15.9 97 244 A F E - 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