==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-JUL-10 3NS7 . COMPND 2 MOLECULE: CASPASE-1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.GALATSIS . 250 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12834.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 159 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 5.2 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 0.8 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 . 22 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 21.2 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 0 0 1 0 0 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 3 0 0 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 PARALLEL BRIDGES PER LADDER . 3 1 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 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 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 1 136 A C 0 0 51 0, 0.0 205,-0.1 0, 0.0 204,-0.1 0.000 360.0 360.0 360.0 101.1 15.8 19.4 34.1 2 137 A S - 0 0 71 203,-0.9 208,-0.1 1,-0.1 206,-0.1 -0.186 360.0-156.9 -71.5 159.2 14.9 23.0 34.6 3 138 A L - 0 0 108 205,-0.1 -1,-0.1 206,-0.1 247,-0.0 0.747 6.5 -46.7-115.7-114.8 14.9 25.3 31.6 4 139 A E + 0 0 111 1,-0.1 246,-0.1 244,-0.1 -1,-0.1 0.260 53.2 93.4-122.8-131.5 15.2 28.8 30.0 5 140 A E + 0 0 118 1,-0.1 2,-0.1 243,-0.1 -1,-0.1 0.809 48.8 130.3 7.0 83.4 14.4 32.5 29.4 6 141 A A > + 0 0 15 1,-0.1 3,-1.3 2,-0.0 4,-0.4 -0.586 18.5 166.2-138.2 91.6 17.1 34.3 31.2 7 142 A Q T 3> + 0 0 123 1,-0.3 4,-1.1 2,-0.2 3,-0.4 0.734 67.3 86.5 -71.9 -18.0 18.7 36.9 29.1 8 143 A R T >4 S+ 0 0 133 1,-0.2 3,-1.0 2,-0.2 -1,-0.3 0.907 85.3 60.6 -37.3 -43.9 20.2 38.3 32.3 9 144 A I G X4 S+ 0 0 2 -3,-1.3 3,-0.7 1,-0.3 -1,-0.2 0.922 96.9 51.9 -58.2 -49.6 22.9 35.7 31.4 10 145 A W G 34 S+ 0 0 117 -4,-0.4 -1,-0.3 -3,-0.4 2,-0.2 0.704 111.6 54.4 -68.7 -7.5 23.9 37.1 28.1 11 146 A K G << S+ 0 0 188 -4,-1.1 -1,-0.3 -3,-1.0 2,-0.1 -0.570 97.1 65.3-118.0 66.8 24.3 40.4 29.9 12 147 A Q S < S- 0 0 118 -3,-0.7 2,-1.4 -2,-0.2 -3,-0.1 -0.083 117.6 -7.6-135.8-107.7 26.6 39.6 32.7 13 148 A K S > S+ 0 0 98 -4,-0.1 3,-1.2 3,-0.1 231,-0.3 -0.270 95.5 172.6 -82.7 46.4 30.3 38.5 32.4 14 149 A S T 3 + 0 0 53 -2,-1.4 -4,-0.1 1,-0.2 -3,-0.1 -0.239 51.5 28.4 -81.0 161.1 29.5 38.4 28.7 15 150 A A T 3 S+ 0 0 76 229,-0.1 -1,-0.2 1,-0.1 -2,-0.1 0.215 113.0 72.8 57.7 -6.2 32.0 37.8 25.8 16 151 A E S < S+ 0 0 113 -3,-1.2 228,-2.8 2,-0.1 2,-0.3 -0.254 81.8 96.3 -98.8 34.2 33.6 36.0 28.6 17 152 A I B S-a 244 0A 10 226,-0.2 228,-0.2 -7,-0.1 -7,-0.0 -0.829 90.2-105.0 -96.2 162.9 30.8 33.6 27.9 18 153 A Y - 0 0 2 226,-1.8 2,-0.3 -2,-0.3 228,-0.1 -0.716 38.6-114.2 -77.6 131.8 31.4 30.6 25.8 19 154 A P - 0 0 91 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 -0.519 33.2-150.7 -64.7 123.2 29.7 31.1 22.4 20 155 A I - 0 0 26 -2,-0.3 2,-0.4 74,-0.0 3,-0.1 -0.786 8.7-127.8-100.3 147.6 26.9 28.6 22.1 21 156 A M - 0 0 68 -2,-0.3 72,-0.1 1,-0.1 5,-0.1 -0.787 35.7 -86.9-104.3 141.8 25.9 27.3 18.7 22 157 A D - 0 0 96 -2,-0.4 4,-0.2 1,-0.1 3,-0.2 0.141 30.4-125.8 -46.7 147.5 22.3 27.3 17.5 23 158 A K S S+ 0 0 123 1,-0.2 3,-0.3 2,-0.1 -1,-0.1 0.671 99.4 62.0 -75.6 -13.0 20.0 24.4 18.4 24 159 A S S S+ 0 0 105 1,-0.2 -1,-0.2 227,-0.1 -2,-0.0 0.908 109.9 33.9 -80.1 -38.9 19.0 23.5 14.9 25 160 A S S S+ 0 0 85 -3,-0.2 2,-0.5 2,-0.0 -1,-0.2 0.147 88.3 127.2-104.7 25.2 22.3 22.6 13.3 26 161 A R - 0 0 42 -3,-0.3 2,-0.5 -4,-0.2 66,-0.2 -0.643 36.3-174.3 -86.7 133.1 24.0 21.0 16.3 27 162 A T - 0 0 51 64,-1.8 2,-0.2 -2,-0.5 64,-0.1 -0.558 23.7-176.5-107.2 70.9 25.6 17.7 16.4 28 163 A R - 0 0 8 -2,-0.5 36,-2.9 64,-0.1 2,-0.4 -0.423 3.7-163.5 -77.6 145.8 26.6 17.5 20.0 29 164 A L E +bc 64 95B 2 65,-0.6 67,-0.8 34,-0.2 2,-0.3 -0.911 12.7 175.1-127.2 145.8 28.5 14.6 21.4 30 165 A A E -bc 65 96B 0 34,-2.0 36,-2.1 -2,-0.4 2,-0.5 -0.987 16.4-143.4-150.2 146.4 29.3 13.0 24.8 31 166 A L E -bc 66 97B 4 65,-1.5 67,-3.0 -2,-0.3 2,-0.7 -0.898 8.0-170.8-116.5 124.3 31.0 10.0 26.1 32 167 A I E -bc 67 98B 0 34,-3.1 36,-2.5 -2,-0.5 2,-0.6 -0.919 5.0-175.6-101.1 111.1 30.3 7.7 29.1 33 168 A I E +bc 68 99B 0 65,-3.3 67,-1.7 -2,-0.7 2,-0.4 -0.928 13.8 170.5 -99.8 121.3 32.9 5.2 29.9 34 169 A C E -bc 69 100B 0 34,-2.1 36,-0.9 -2,-0.6 2,-0.4 -0.901 17.3-161.6-135.2 116.4 31.7 2.9 32.7 35 170 A N + 0 0 0 65,-1.9 3,-0.1 -2,-0.4 74,-0.1 -0.742 22.2 154.3 -97.8 133.8 33.2 -0.3 34.1 36 171 A E + 0 0 18 -2,-0.4 8,-2.6 1,-0.2 2,-0.4 0.735 59.7 57.3-121.7 -42.9 31.3 -2.8 36.2 37 172 A E - 0 0 70 6,-0.2 2,-0.4 7,-0.1 -1,-0.2 -0.741 61.0-177.8 -90.6 136.7 32.9 -6.3 35.8 38 173 A F - 0 0 19 -2,-0.4 74,-0.2 3,-0.3 5,-0.2 -0.997 31.9-129.6-130.5 144.9 36.5 -6.7 36.6 39 174 A D S S+ 0 0 97 72,-2.2 73,-0.2 -2,-0.4 -1,-0.1 0.923 102.4 5.4 -46.8 -49.1 38.7 -9.8 36.4 40 175 A S S S+ 0 0 67 71,-0.4 -1,-0.2 73,-0.2 72,-0.1 0.657 113.5 69.1-121.2 -13.0 40.0 -9.6 39.9 41 176 A I S S- 0 0 38 70,-0.3 -3,-0.3 72,-0.1 3,-0.1 -0.812 92.0 -62.5-125.6 153.9 38.4 -6.8 41.9 42 177 A P - 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.038 55.8-112.7 -52.6 115.9 34.9 -6.2 43.4 43 178 A R - 0 0 114 -5,-0.2 2,-1.4 1,-0.2 -6,-0.2 0.108 27.4-120.6 -36.1 130.7 32.1 -5.9 40.9 44 179 A R > - 0 0 1 -8,-2.6 3,-0.8 -3,-0.1 -1,-0.2 -0.115 34.9-171.1 -81.7 47.2 30.7 -2.4 40.8 45 180 A T T 3 S+ 0 0 63 -2,-1.4 146,-0.1 1,-0.2 143,-0.0 0.037 70.4 33.0 -50.3 139.5 27.0 -3.0 41.7 46 181 A G T 3> S+ 0 0 14 145,-0.1 4,-0.7 146,-0.1 148,-0.3 0.409 80.7 118.1 94.1 0.7 24.9 -0.0 41.3 47 182 A A H <> + 0 0 0 -3,-0.8 4,-1.9 1,-0.2 3,-0.3 0.836 58.5 73.7 -76.8 -24.8 26.8 1.3 38.4 48 183 A E H >> S+ 0 0 102 1,-0.2 4,-2.6 2,-0.2 3,-0.8 0.957 93.0 50.7 -41.0 -66.9 23.9 1.1 36.0 49 184 A V H 3> S+ 0 0 65 1,-0.3 4,-2.5 2,-0.2 5,-0.5 0.832 106.0 58.7 -51.7 -28.4 22.0 4.1 37.5 50 185 A D H 3X S+ 0 0 1 -4,-0.7 4,-1.7 -3,-0.3 -1,-0.3 0.951 111.1 41.1 -58.1 -49.7 25.3 6.0 37.1 51 186 A I H X S+ 0 0 102 -4,-2.5 3,-2.6 1,-0.2 4,-0.9 0.965 111.0 51.2 -55.5 -55.8 20.9 13.8 26.5 60 195 A N H 3< S+ 0 0 107 -4,-3.5 -1,-0.2 1,-0.3 -2,-0.2 0.743 105.8 58.9 -42.6 -34.2 18.4 16.2 28.2 61 196 A L T 3< S- 0 0 6 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.453 132.3 -88.0 -83.1 -5.1 21.2 18.8 28.1 62 197 A G T <4 S+ 0 0 25 -3,-2.6 2,-0.3 1,-0.3 -3,-0.2 0.900 83.7 124.9 93.6 72.6 21.5 18.6 24.4 63 198 A Y < - 0 0 10 -4,-0.9 2,-0.4 -8,-0.1 -1,-0.3 -0.875 57.0-135.1-162.6 124.6 23.9 15.8 23.6 64 199 A S E -b 29 0B 72 -36,-2.9 -34,-2.0 -2,-0.3 2,-0.5 -0.684 40.6-153.4 -75.8 132.8 24.0 12.6 21.6 65 200 A V E -b 30 0B 22 -2,-0.4 2,-0.4 -36,-0.2 -34,-0.2 -0.903 14.8-157.0-132.2 114.2 25.6 10.3 24.1 66 201 A D E -b 31 0B 34 -36,-2.1 -34,-3.1 -2,-0.5 2,-0.6 -0.599 8.7-157.6 -84.2 132.6 27.7 7.2 23.6 67 202 A V E +b 32 0B 54 -2,-0.4 2,-0.4 -36,-0.2 -34,-0.2 -0.931 13.9 173.1-107.8 127.9 28.1 4.5 26.2 68 203 A K E -b 33 0B 64 -36,-2.5 -34,-2.1 -2,-0.6 2,-0.3 -0.998 11.8-172.1-127.3 145.7 30.9 2.1 26.4 69 204 A K E +b 34 0B 96 -2,-0.4 -34,-0.2 -36,-0.2 -36,-0.0 -0.834 50.3 21.3-126.8 155.2 31.3 -0.3 29.2 70 205 A N S S+ 0 0 33 -36,-0.9 2,-0.3 -2,-0.3 -1,-0.2 0.900 75.1 163.6 55.7 53.5 33.8 -2.9 30.6 71 206 A L - 0 0 17 -3,-0.1 40,-1.3 1,-0.1 -1,-0.2 -0.708 37.6-128.0-105.9 153.2 37.0 -1.7 29.0 72 207 A T > - 0 0 29 38,-0.3 4,-1.6 -2,-0.3 -1,-0.1 -0.219 41.9-102.1 -69.9 172.6 40.7 -2.3 29.6 73 208 A A H > S+ 0 0 14 2,-0.2 4,-2.6 3,-0.1 5,-0.2 0.913 126.2 59.1 -66.6 -34.9 42.9 0.8 29.9 74 209 A S H >> S+ 0 0 71 2,-0.2 4,-2.5 1,-0.2 3,-0.8 0.973 105.9 42.1 -41.9 -82.1 43.8 -0.1 26.4 75 210 A D H 3>>S+ 0 0 55 1,-0.3 4,-2.6 2,-0.2 5,-0.6 0.816 109.6 63.7 -48.3 -28.8 40.3 0.1 24.9 76 211 A M H 3X5S+ 0 0 1 -4,-1.6 4,-2.1 2,-0.2 -1,-0.3 0.993 109.5 36.0 -56.0 -58.3 40.0 3.2 27.0 77 212 A T H X S+ 0 0 51 -4,-2.0 4,-1.1 1,-0.2 3,-0.7 0.872 101.4 60.1 -64.2 -39.5 38.2 7.6 18.5 83 218 A F H >< S+ 0 0 5 -4,-2.2 3,-0.5 1,-0.3 -1,-0.2 0.896 100.9 59.2 -58.3 -34.8 36.0 10.0 20.3 84 219 A A H 3< S+ 0 0 5 -4,-1.7 53,-0.3 -3,-0.2 -1,-0.3 0.836 105.6 46.3 -54.5 -40.9 38.6 12.6 19.4 85 220 A H H << S+ 0 0 130 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.2 0.649 74.6 126.0 -84.2 -13.4 38.1 12.1 15.7 86 221 A R X< - 0 0 72 -4,-1.1 3,-2.3 -3,-0.5 4,-0.2 -0.241 56.8-142.4 -56.4 121.2 34.4 12.1 15.4 87 222 A P G >> S+ 0 0 89 0, 0.0 3,-1.2 0, 0.0 4,-0.5 0.592 91.4 78.6 -69.4 -9.9 33.5 14.7 12.8 88 223 A E G >4 S+ 0 0 51 1,-0.2 3,-0.7 2,-0.2 -61,-0.3 0.778 77.1 77.0 -62.8 -23.2 30.4 15.9 14.7 89 224 A H G X4 S+ 0 0 0 -3,-2.3 3,-2.1 1,-0.2 -1,-0.2 0.869 82.8 65.0 -50.3 -33.8 32.9 17.8 16.9 90 225 A K G <4 S+ 0 0 137 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.878 107.0 40.7 -64.3 -35.6 33.2 20.4 14.1 91 226 A T G << S+ 0 0 60 -3,-0.7 -64,-1.8 -4,-0.5 2,-0.4 -0.104 101.0 100.7 -99.6 38.4 29.6 21.3 14.5 92 227 A S < - 0 0 0 -3,-2.1 3,-0.1 45,-0.2 -64,-0.1 -0.953 57.3-156.1-123.0 147.2 29.7 21.1 18.3 93 228 A D S S- 0 0 2 -2,-0.4 2,-0.3 -72,-0.1 -1,-0.1 0.322 76.1 -24.2 -95.8 3.5 29.9 23.8 21.0 94 229 A S - 0 0 0 47,-0.2 -65,-0.6 -5,-0.1 2,-0.3 -0.962 58.4-127.1 175.5 174.5 31.3 21.6 23.7 95 230 A T E -cd 29 143B 0 47,-2.0 49,-2.4 -2,-0.3 2,-0.5 -0.996 3.8-145.0-152.5 162.3 31.7 18.0 25.1 96 231 A F E -cd 30 144B 0 -67,-0.8 -65,-1.5 -2,-0.3 2,-0.5 -0.909 13.2-172.6-124.7 109.9 31.3 15.9 28.2 97 232 A L E -c 31 0B 0 47,-2.8 2,-0.4 -2,-0.5 -65,-0.2 -0.797 8.8-178.3 -94.8 135.2 33.6 13.0 29.0 98 233 A V E -c 32 0B 1 -67,-3.0 -65,-3.3 -2,-0.5 2,-0.3 -0.990 9.2-172.4-133.5 140.2 32.7 10.8 31.9 99 234 A F E -ce 33 147B 1 47,-3.2 49,-2.9 -2,-0.4 2,-0.3 -0.939 1.4-175.2-120.5 152.9 34.4 7.9 33.4 100 235 A M E +ce 34 148B 0 -67,-1.7 -65,-1.9 -2,-0.3 49,-0.2 -0.758 33.8 110.6-146.5 91.6 33.1 5.6 36.1 101 236 A S - 0 0 4 47,-2.3 49,-0.4 -2,-0.3 2,-0.1 -0.754 70.0 -73.7-139.0-170.3 35.4 2.9 37.5 102 237 A H - 0 0 36 7,-0.3 7,-2.0 -2,-0.2 2,-0.3 -0.413 59.8-165.1 -70.0 173.1 37.4 1.7 40.4 103 238 A G B -H 108 0C 12 5,-0.2 49,-0.3 -2,-0.1 2,-0.2 -0.993 20.7-154.4-158.7 161.1 40.4 3.9 40.8 104 239 A I - 0 0 61 3,-2.7 48,-0.1 -2,-0.3 5,-0.0 -0.695 48.3 -81.2-122.5-176.5 43.8 4.2 42.4 105 240 A R S S+ 0 0 155 -2,-0.2 79,-0.1 1,-0.2 3,-0.1 0.912 127.7 36.0 -46.8 -55.1 46.0 7.1 43.4 106 241 A E S S- 0 0 107 1,-0.1 17,-0.9 16,-0.1 2,-0.3 0.882 122.7 -32.4 -69.0 -42.8 47.4 7.6 39.8 107 242 A G E - I 0 122C 8 15,-0.2 -3,-2.7 16,-0.1 15,-0.2 -0.935 66.5 -58.2-167.1-179.8 44.3 6.8 37.8 108 243 A I E -HI 103 121C 5 13,-2.3 13,-2.2 -2,-0.3 2,-0.3 -0.535 55.7-134.3 -69.5 144.1 41.1 5.3 36.7 109 244 A C E - I 0 120C 1 -7,-2.0 -7,-0.3 11,-0.2 11,-0.2 -0.730 14.5-145.5-110.3 163.2 41.4 1.5 36.4 110 245 A G > - 0 0 0 9,-2.5 3,-0.9 -2,-0.3 -38,-0.3 -0.233 40.7 -64.1-112.4-163.7 40.3 -0.9 33.7 111 246 A K T 3 S+ 0 0 65 -40,-1.3 -72,-2.2 1,-0.2 -71,-0.4 0.768 121.8 37.1 -55.2 -35.0 38.9 -4.4 33.3 112 247 A K T 3 S+ 0 0 79 -74,-0.2 -1,-0.2 -73,-0.2 5,-0.1 0.461 76.5 144.4-108.0 1.1 41.8 -6.4 34.6 113 248 A H < + 0 0 29 -3,-0.9 2,-0.2 6,-0.2 -73,-0.2 -0.154 7.5 136.9 -55.3 120.2 43.4 -4.6 37.5 114 249 A S - 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