==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-NOV-03 1RHU . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.W.BECKER,J.ROTONDA,S.M.SOISSON . 231 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11345.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 160 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 14.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 7.8 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 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 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 2 1 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 2 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 . 1 1 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 0 175 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 138.7 56.5 6.6 124.7 2 151 A N + 0 0 113 225,-0.1 226,-2.9 2,-0.1 2,-0.3 0.013 360.0 62.4-116.1 23.0 59.7 5.6 122.9 3 152 A S B S-a 228 0A 30 224,-0.3 226,-0.2 226,-0.0 3,-0.0 -0.990 89.0 -99.6-149.2 141.1 58.7 2.0 122.4 4 153 A Y - 0 0 10 224,-2.1 2,-0.8 -2,-0.3 226,-0.2 -0.150 39.7-105.2 -59.2 154.0 55.9 0.3 120.4 5 154 A K + 0 0 108 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.736 42.4 170.2 -84.1 109.6 52.8 -1.0 122.2 6 155 A M + 0 0 26 -2,-0.8 -1,-0.1 1,-0.2 73,-0.1 0.103 53.3 91.4-108.3 21.3 53.2 -4.7 122.3 7 156 A D + 0 0 119 72,-0.1 -1,-0.2 71,-0.1 4,-0.1 -0.005 50.6 129.0-105.6 29.0 50.3 -5.4 124.7 8 156AA Y S S- 0 0 68 -3,-0.2 71,-0.1 2,-0.2 69,-0.1 -0.392 79.1-100.5 -74.1 162.0 47.5 -5.9 122.1 9 161 A P S S+ 0 0 105 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.841 111.3 39.9 -54.0 -29.8 45.5 -9.1 122.5 10 162 A E E S-b 78 0B 85 67,-2.3 69,-2.3 1,-0.1 70,-0.2 -0.976 70.6-145.1-127.0 130.0 47.6 -10.7 119.8 11 162AA M E - 0 0 26 38,-0.5 69,-1.6 -2,-0.4 2,-0.2 0.863 60.9-108.6 -55.8 -38.5 51.4 -10.4 119.2 12 163 A G E -b 80 0B 2 37,-0.4 39,-2.3 67,-0.2 2,-0.2 -0.720 34.4 -54.1 134.1 176.1 50.8 -10.6 115.5 13 164 A L E -bc 81 51B 0 67,-0.9 69,-2.6 -2,-0.2 2,-0.4 -0.626 35.4-164.8 -93.3 149.1 51.1 -12.6 112.3 14 165 A C E -bc 82 52B 0 37,-2.3 39,-2.1 -2,-0.2 2,-0.4 -0.861 4.1-167.4-137.4 101.9 54.4 -14.2 111.1 15 166 A I E -bc 83 53B 2 67,-2.2 69,-3.5 -2,-0.4 2,-0.5 -0.750 0.7-166.8 -92.2 131.9 54.5 -15.5 107.5 16 167 A I E -bc 84 54B 0 37,-2.4 39,-2.5 -2,-0.4 2,-0.8 -0.974 2.1-165.5-118.8 117.3 57.5 -17.7 106.5 17 168 A I E -bc 85 55B 2 67,-2.9 69,-2.8 -2,-0.5 2,-0.8 -0.899 8.4-170.7-105.6 107.2 58.0 -18.3 102.8 18 169 A N E -bc 86 56B 1 37,-3.9 39,-2.0 -2,-0.8 2,-0.7 -0.810 4.0-175.0-104.6 96.7 60.4 -21.1 102.4 19 170 A N + 0 0 0 67,-2.8 3,-0.1 -2,-0.8 37,-0.1 -0.813 20.2 150.0 -95.2 115.2 61.5 -21.6 98.8 20 171 A K + 0 0 67 -2,-0.7 11,-2.7 1,-0.2 2,-0.4 0.709 57.7 50.2-112.7 -32.0 63.7 -24.7 98.3 21 172 A N - 0 0 76 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.942 62.9-166.3-119.6 136.3 63.1 -26.0 94.8 22 173 A F - 0 0 29 -2,-0.4 76,-0.2 6,-0.3 75,-0.1 -0.923 26.9-104.2-125.0 145.6 63.2 -24.0 91.5 23 174 A H >> - 0 0 93 74,-2.2 3,-1.4 -2,-0.3 4,-1.1 -0.300 33.2-118.0 -61.2 143.4 62.1 -24.6 87.9 24 175 A K T 34 S+ 0 0 208 1,-0.3 -1,-0.1 2,-0.2 3,-0.1 0.820 112.5 68.7 -52.8 -32.6 64.9 -25.4 85.5 25 175AA S T 34 S+ 0 0 102 1,-0.2 -1,-0.3 2,-0.1 73,-0.1 0.880 96.6 51.4 -54.7 -41.9 63.9 -22.2 83.7 26 175BA T T <4 S- 0 0 32 -3,-1.4 -1,-0.2 71,-0.3 -2,-0.2 0.893 96.1-142.3 -64.7 -41.7 65.2 -20.0 86.5 27 175CA G < + 0 0 62 -4,-1.1 2,-0.3 1,-0.3 -3,-0.1 0.606 50.0 141.7 87.0 12.3 68.6 -21.7 86.6 28 176 A M - 0 0 60 -5,-0.5 -6,-0.3 69,-0.1 -1,-0.3 -0.701 49.8-122.9 -90.5 139.1 68.7 -21.6 90.4 29 177 A T - 0 0 95 -2,-0.3 -1,-0.1 1,-0.1 2,-0.1 -0.351 40.1 -84.2 -76.2 159.0 70.2 -24.5 92.4 30 178 A S - 0 0 48 1,-0.1 2,-1.4 -9,-0.1 -9,-0.2 -0.372 39.7-125.9 -63.4 138.4 68.2 -26.3 95.1 31 179 A R > - 0 0 2 -11,-2.7 3,-1.6 -3,-0.1 4,-0.2 -0.548 31.1-166.4 -92.3 76.2 68.4 -24.5 98.5 32 180 A S T 3 + 0 0 53 -2,-1.4 136,-0.1 1,-0.2 134,-0.1 -0.367 69.6 25.1 -64.0 131.3 69.6 -27.3 100.8 33 181 A G T >> S+ 0 0 9 132,-0.1 4,-1.3 -2,-0.1 3,-0.7 0.197 83.7 113.0 100.5 -13.6 69.2 -26.5 104.5 34 182 A T H <> S+ 0 0 0 -3,-1.6 4,-2.6 1,-0.2 -2,-0.1 0.782 70.5 62.2 -61.8 -27.0 66.4 -24.0 104.1 35 183 A D H 3> S+ 0 0 68 2,-0.2 4,-2.8 -4,-0.2 -1,-0.2 0.854 98.0 55.9 -66.9 -37.2 64.0 -26.4 105.9 36 184 A V H <> S+ 0 0 56 -3,-0.7 4,-3.3 2,-0.2 5,-0.2 0.962 109.6 46.6 -59.8 -48.6 66.1 -26.2 109.0 37 185 A D H X S+ 0 0 0 -4,-1.3 4,-3.7 1,-0.2 5,-0.3 0.957 111.5 50.9 -57.1 -51.3 65.7 -22.5 109.0 38 186 A A H X S+ 0 0 5 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.893 115.0 42.8 -53.9 -43.4 62.0 -22.8 108.4 39 187 A A H X S+ 0 0 61 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.911 115.9 48.7 -68.9 -44.7 61.6 -25.2 111.3 40 188 A N H X S+ 0 0 45 -4,-3.3 4,-2.4 -5,-0.2 -2,-0.2 0.963 113.7 46.0 -58.0 -56.1 63.9 -23.1 113.5 41 189 A L H X S+ 0 0 0 -4,-3.7 4,-2.5 1,-0.2 5,-0.3 0.905 109.6 55.2 -54.5 -47.0 62.1 -19.8 112.7 42 190 A R H X S+ 0 0 122 -4,-2.2 4,-1.3 -5,-0.3 -1,-0.2 0.940 111.5 43.1 -54.8 -50.3 58.7 -21.4 113.2 43 191 A E H X S+ 0 0 84 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.873 112.3 53.9 -63.5 -40.6 59.6 -22.6 116.8 44 192 A T H X S+ 0 0 7 -4,-2.4 4,-0.5 1,-0.2 -1,-0.2 0.908 112.2 42.4 -63.1 -44.2 61.3 -19.3 117.7 45 193 A F H <>S+ 0 0 3 -4,-2.5 5,-2.8 2,-0.2 -1,-0.2 0.712 107.6 60.2 -79.3 -17.2 58.3 -17.2 116.8 46 194 A R H ><5S+ 0 0 138 -4,-1.3 3,-1.8 -5,-0.3 -1,-0.2 0.914 104.4 50.7 -73.0 -41.2 55.8 -19.5 118.4 47 195 A N H 3<5S+ 0 0 99 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.703 106.0 56.2 -67.3 -18.1 57.6 -19.0 121.7 48 196 A L T 3<5S- 0 0 26 -4,-0.5 -1,-0.3 -5,-0.1 -2,-0.2 0.413 122.3-110.5 -91.6 2.2 57.3 -15.3 121.0 49 197 A K T < 5 + 0 0 171 -3,-1.8 -38,-0.5 1,-0.3 -37,-0.4 0.772 67.5 147.0 76.2 29.8 53.5 -15.8 120.7 50 198 A Y < - 0 0 8 -5,-2.8 2,-1.1 -39,-0.2 -1,-0.3 -0.733 55.7-120.4 -95.5 147.0 53.3 -15.1 117.0 51 199 A E E -c 13 0B 82 -39,-2.3 -37,-2.3 -2,-0.3 2,-0.3 -0.777 39.4-155.9 -85.4 101.9 50.8 -16.9 114.8 52 200 A V E -c 14 0B 25 -2,-1.1 2,-0.4 -39,-0.2 -37,-0.2 -0.629 18.1-175.9 -86.7 138.3 53.1 -18.6 112.4 53 201 A R E -c 15 0B 70 -39,-2.1 -37,-2.4 -2,-0.3 2,-0.4 -0.960 11.8-156.7-132.7 112.4 52.1 -19.7 108.9 54 202 A N E -c 16 0B 40 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.743 10.1-175.6 -94.1 139.0 54.7 -21.7 106.9 55 203 A K E -c 17 0B 92 -39,-2.5 -37,-3.9 -2,-0.4 2,-0.3 -0.998 6.7-158.9-132.7 135.0 54.6 -21.8 103.1 56 204 A N E -c 18 0B 87 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.868 60.4 -4.7-118.8 151.5 56.9 -23.8 100.9 57 205 A D S S+ 0 0 61 -39,-2.0 2,-0.3 -2,-0.3 -1,-0.2 0.862 74.8 176.2 35.5 74.8 57.9 -23.5 97.2 58 206 A L - 0 0 19 -3,-0.2 39,-3.2 2,-0.0 40,-0.2 -0.792 27.3-125.2-105.6 148.3 55.7 -20.6 96.0 59 207 A T > - 0 0 24 -2,-0.3 4,-2.4 37,-0.3 5,-0.2 -0.455 33.4-105.3 -82.7 163.2 55.7 -19.0 92.6 60 208 A R H > S+ 0 0 92 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.848 124.2 55.0 -58.5 -31.1 56.1 -15.3 92.3 61 209 A E H > S+ 0 0 100 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.937 107.8 47.3 -65.2 -47.6 52.4 -15.1 91.5 62 210 A E H > S+ 0 0 76 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.864 109.6 53.7 -62.0 -39.5 51.5 -17.0 94.7 63 211 A I H X S+ 0 0 1 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.947 111.3 44.8 -61.9 -48.7 53.8 -14.8 96.8 64 212 A V H X S+ 0 0 12 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.904 114.9 48.3 -61.9 -43.5 52.2 -11.6 95.6 65 213 A E H X S+ 0 0 123 -4,-2.4 4,-2.9 2,-0.2 -1,-0.2 0.917 111.9 50.1 -63.2 -44.9 48.7 -13.0 96.0 66 214 A L H X S+ 0 0 31 -4,-2.8 4,-3.1 2,-0.2 -2,-0.2 0.929 111.9 46.3 -60.2 -49.0 49.5 -14.2 99.5 67 215 A M H X S+ 0 0 0 -4,-2.5 4,-3.1 2,-0.2 5,-0.2 0.934 112.1 52.0 -60.1 -46.4 50.9 -10.9 100.6 68 216 A R H X S+ 0 0 114 -4,-2.5 4,-1.1 1,-0.2 -2,-0.2 0.942 112.6 45.7 -53.9 -50.4 47.9 -9.1 99.0 69 217 A D H X S+ 0 0 85 -4,-2.9 4,-0.6 1,-0.2 3,-0.4 0.906 113.6 48.4 -60.7 -44.0 45.6 -11.4 101.0 70 218 A V H >< S+ 0 0 1 -4,-3.1 3,-0.9 1,-0.2 -1,-0.2 0.862 107.4 55.5 -66.3 -35.2 47.5 -11.0 104.2 71 219 A S H 3< S+ 0 0 15 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.759 106.2 54.2 -68.4 -22.8 47.5 -7.2 103.8 72 220 A K H 3< S+ 0 0 149 -4,-1.1 -1,-0.2 -3,-0.4 -2,-0.2 0.596 85.8 99.2 -87.3 -12.3 43.7 -7.4 103.5 73 221 A E S << S- 0 0 52 -3,-0.9 2,-0.7 -4,-0.6 44,-0.2 -0.267 86.2-103.1 -66.5 164.0 43.3 -9.3 106.8 74 222 A D + 0 0 98 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.836 38.0 176.7 -95.4 118.7 42.3 -7.1 109.8 75 224 A H > + 0 0 0 -2,-0.7 3,-2.5 1,-0.2 -1,-0.1 0.241 42.2 117.4-104.3 12.3 45.2 -6.5 112.2 76 225 A S T 3 S+ 0 0 43 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.811 82.2 42.8 -49.8 -37.3 43.4 -4.3 114.7 77 226 A K T 3 S+ 0 0 121 -3,-0.3 -67,-2.3 -69,-0.1 2,-0.3 0.411 102.0 93.1 -90.5 2.8 43.9 -6.7 117.5 78 227 A R E < -b 10 0B 25 -3,-2.5 -67,-0.2 39,-0.2 -66,-0.2 -0.758 61.0-155.4-101.1 144.5 47.5 -7.4 116.4 79 228 A S E S- 0 0 1 -69,-2.3 2,-0.2 -2,-0.3 -67,-0.2 0.877 70.6 -14.1 -81.0 -41.7 50.7 -5.7 117.7 80 229 A S E -b 12 0B 1 -69,-1.6 -67,-0.9 -70,-0.2 2,-0.3 -0.803 56.3-121.0-148.1-172.3 53.0 -6.3 114.7 81 230 A F E -bd 13 123B 0 41,-1.9 43,-3.0 -2,-0.2 2,-0.4 -0.992 19.2-171.4-144.2 133.0 53.6 -8.1 111.5 82 231 A V E -bd 14 124B 0 -69,-2.6 -67,-2.2 -2,-0.3 2,-0.4 -0.990 3.1-178.0-131.0 130.0 56.6 -10.3 110.6 83 232 A C E -bd 15 125B 0 41,-2.6 43,-2.3 -2,-0.4 2,-0.5 -0.972 7.6-163.4-130.7 119.0 57.4 -11.8 107.2 84 233 A V E -bd 16 126B 0 -69,-3.5 -67,-2.9 -2,-0.4 2,-0.6 -0.875 3.4-162.3-104.4 127.7 60.4 -14.1 106.6 85 234 A L E -bd 17 127B 3 41,-3.2 43,-3.2 -2,-0.5 2,-0.6 -0.935 7.9-178.1-113.8 115.4 61.6 -14.7 103.1 86 235 A L E +bd 18 128B 0 -69,-2.8 -67,-2.8 -2,-0.6 2,-0.3 -0.951 42.0 82.6-113.0 111.5 63.8 -17.7 102.5 87 236 A S S S- 0 0 6 41,-2.0 43,-0.2 -2,-0.6 2,-0.1 -0.959 75.9 -61.4-177.9-168.2 64.9 -17.9 98.9 88 237 A H + 0 0 17 -2,-0.3 7,-2.5 7,-0.2 2,-0.3 -0.447 56.7 145.4 -91.1 171.3 67.4 -16.8 96.2 89 238 A G E -G 94 0C 11 5,-0.3 43,-0.4 -2,-0.1 2,-0.3 -0.988 36.0-134.7 176.3-179.9 67.6 -13.2 95.0 90 239 A E E > -G 93 0C 100 3,-1.1 3,-2.6 -2,-0.3 42,-0.2 -0.829 66.4 -41.8-143.9 175.9 69.7 -10.2 93.7 91 240 A E T 3 S- 0 0 89 40,-0.4 40,-0.1 1,-0.3 3,-0.1 -0.192 130.6 -3.0 -49.3 130.2 69.7 -6.6 94.9 92 241 A G T 3 S+ 0 0 27 1,-0.1 11,-2.3 10,-0.1 12,-0.5 0.546 120.1 90.4 64.0 11.7 66.1 -5.5 95.4 93 242 A I E < -GH 90 102C 41 -3,-2.6 -3,-1.1 9,-0.2 2,-0.4 -0.977 50.3-167.0-140.1 150.2 64.6 -8.9 94.3 94 243 A I E -GH 89 101C 5 7,-2.1 7,-1.7 -2,-0.3 2,-0.3 -0.988 26.6-118.6-133.9 143.9 63.6 -12.2 95.7 95 244 A F E - 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