==== 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/HYDROLASE INHIBITOR 22-MAY-06 2CNO . COMPND 2 MOLECULE: CASPASE-3 P17 SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.GANESAN,S.JELAKOVIC,A.J.CAMPBELL,Z.Z.LI,J.L.ASGIAN,J.C.POW . 239 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12147.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 167 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 7.5 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 . 25 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 22.6 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 1 0 0 0 0 0 1 2 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 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 29 A S 0 0 173 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-168.4 14.4 -5.6 58.3 2 30 A G - 0 0 62 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.061 360.0 -47.0 -78.1-176.8 18.1 -5.7 58.6 3 31 A I - 0 0 163 1,-0.1 2,-0.5 2,-0.0 -1,-0.2 -0.266 55.0-158.2 -54.4 129.5 20.6 -3.0 59.5 4 32 A S + 0 0 87 1,-0.1 -1,-0.1 -3,-0.1 0, 0.0 -0.966 16.6 173.4-114.7 123.1 19.8 0.2 57.6 5 33 A L - 0 0 125 -2,-0.5 -1,-0.1 3,-0.0 -2,-0.0 0.785 19.3-156.0-101.7 -32.7 22.7 2.7 57.3 6 34 A D + 0 0 111 1,-0.1 4,-0.1 3,-0.0 -2,-0.0 0.929 40.4 143.1 54.2 52.1 21.6 5.6 55.0 7 35 A N + 0 0 95 227,-0.1 228,-2.9 2,-0.1 2,-0.4 0.577 60.8 51.7 -95.4 -11.5 25.1 6.6 53.9 8 36 A S B S-a 235 0A 52 226,-0.3 228,-0.2 228,-0.0 -1,-0.1 -0.947 93.5 -99.1-127.7 147.3 24.1 7.4 50.4 9 37 A Y - 0 0 10 226,-2.6 2,-0.8 -2,-0.4 228,-0.3 -0.273 42.7-105.2 -59.9 146.9 21.3 9.5 48.9 10 38 A K + 0 0 109 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.664 47.5 168.0 -75.4 111.9 18.1 7.7 47.8 11 39 A M + 0 0 9 -2,-0.8 -1,-0.1 1,-0.1 73,-0.1 0.103 51.8 86.5-116.2 21.9 18.5 7.7 44.0 12 40 A D + 0 0 78 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.006 52.9 132.9-110.2 27.7 15.8 5.2 43.0 13 41 A Y S S- 0 0 76 2,-0.2 71,-0.1 -3,-0.2 69,-0.1 -0.289 80.0 -93.5 -67.0 166.5 12.9 7.7 42.9 14 42 A P S S+ 0 0 103 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.838 113.2 32.8 -51.9 -34.2 10.7 7.3 39.8 15 43 A E E -b 83 0B 76 67,-2.2 69,-2.7 1,-0.1 -2,-0.2 -0.955 67.3-143.8-127.1 144.1 12.8 10.0 38.2 16 44 A M E - 0 0 17 38,-0.8 69,-2.0 -2,-0.4 2,-0.2 0.886 60.4-120.7 -69.2 -37.3 16.5 11.0 38.5 17 45 A G E -b 85 0B 2 37,-0.4 39,-3.0 67,-0.2 -1,-0.3 -0.756 35.6 -38.2 128.5-175.0 15.4 14.6 38.1 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.3 -2,-0.2 2,-0.5 -0.583 33.9-162.1 -89.3 149.5 15.9 17.6 35.9 19 47 A C E -bc 87 57B 0 37,-2.1 39,-2.6 -2,-0.2 2,-0.6 -0.909 12.8-165.7-129.8 98.5 19.2 18.7 34.3 20 48 A I E -bc 88 58B 1 67,-2.7 69,-3.4 -2,-0.5 2,-0.6 -0.797 1.7-166.3 -90.4 117.6 18.8 22.4 33.3 21 49 A I E -bc 89 59B 0 37,-3.0 39,-3.0 -2,-0.6 2,-0.8 -0.910 4.1-166.3-108.2 114.8 21.6 23.5 31.0 22 50 A I E -bc 90 60B 2 67,-3.2 69,-2.6 -2,-0.6 2,-0.7 -0.879 8.6-173.5-102.4 108.7 22.0 27.2 30.5 23 51 A N E -bc 91 61B 1 37,-3.3 39,-2.4 -2,-0.8 2,-0.7 -0.870 4.4-176.3-107.2 102.4 24.2 27.8 27.5 24 52 A N + 0 0 1 67,-2.5 3,-0.1 -2,-0.7 12,-0.1 -0.868 21.8 146.5-102.9 109.7 25.1 31.4 26.9 25 53 A K + 0 0 58 -2,-0.7 11,-1.9 1,-0.2 2,-0.5 0.767 61.6 48.6-107.3 -41.2 27.2 31.9 23.7 26 54 A N - 0 0 79 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.916 68.1-166.0-109.9 127.9 26.1 35.3 22.3 27 55 A F - 0 0 23 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.787 34.3 -87.3-112.3 154.4 26.0 38.4 24.6 28 56 A H >>> - 0 0 85 74,-2.7 3,-2.4 -2,-0.3 4,-0.7 -0.344 36.2-125.6 -59.8 134.0 24.4 41.8 24.0 29 57 A K G >45S+ 0 0 200 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.855 108.0 63.1 -47.5 -44.1 26.8 44.1 22.2 30 58 A S G 345S+ 0 0 116 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.683 96.7 59.1 -59.4 -18.0 26.5 46.7 24.9 31 59 A T G <45S- 0 0 43 -3,-2.4 -1,-0.3 71,-0.2 -2,-0.2 0.768 96.9-142.3 -81.3 -26.9 28.0 44.3 27.4 32 60 A G T <<5 + 0 0 65 -3,-1.4 2,-0.3 -4,-0.7 -3,-0.1 0.606 49.5 144.5 75.7 10.5 31.1 44.1 25.3 33 61 A M < - 0 0 42 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.3 -0.671 47.8-123.9 -85.9 136.0 31.4 40.4 26.1 34 62 A T - 0 0 95 -2,-0.3 2,-0.1 1,-0.1 59,-0.1 -0.321 30.9 -94.5 -75.5 158.7 32.8 38.1 23.4 35 63 A S - 0 0 70 -9,-0.1 2,-1.2 1,-0.1 -9,-0.2 -0.485 34.2-125.4 -72.1 144.2 30.9 35.1 22.0 36 64 A R > - 0 0 4 -11,-1.9 3,-1.8 -2,-0.1 4,-0.2 -0.633 29.0-158.7 -95.4 78.8 31.9 31.9 23.7 37 65 A S T 3 S+ 0 0 54 -2,-1.2 138,-0.1 1,-0.2 136,-0.1 -0.257 74.1 26.6 -58.1 138.1 32.9 29.7 20.7 38 66 A G T >> S+ 0 0 13 135,-0.1 4,-1.3 136,-0.1 3,-0.7 0.247 84.7 112.3 93.2 -12.4 32.8 26.0 21.4 39 67 A T H <> S+ 0 0 0 -3,-1.8 4,-2.7 1,-0.3 5,-0.1 0.808 71.2 60.8 -64.6 -28.1 30.2 26.2 24.1 40 68 A D H 3> S+ 0 0 72 -4,-0.2 4,-2.4 1,-0.2 -1,-0.3 0.856 99.6 56.9 -66.1 -32.4 27.7 24.4 21.9 41 69 A V H <> S+ 0 0 62 -3,-0.7 4,-2.0 2,-0.2 -1,-0.2 0.927 109.4 45.6 -61.9 -43.2 30.1 21.5 22.0 42 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.5 2,-0.2 -2,-0.2 0.921 111.1 52.4 -64.1 -46.4 29.8 21.6 25.8 43 71 A A H X S+ 0 0 7 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.896 112.4 44.5 -58.0 -43.8 26.0 21.9 25.7 44 72 A A H X S+ 0 0 60 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.883 111.9 52.1 -69.3 -40.0 25.6 18.9 23.4 45 73 A N H X S+ 0 0 33 -4,-2.0 4,-2.7 -5,-0.2 -2,-0.2 0.921 113.0 45.8 -61.8 -44.4 28.1 16.8 25.4 46 74 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.893 109.2 53.9 -66.2 -42.6 26.2 17.5 28.6 47 75 A R H X S+ 0 0 125 -4,-2.1 4,-1.4 -5,-0.2 -2,-0.2 0.942 115.5 40.4 -58.4 -47.5 22.8 16.9 27.1 48 76 A E H X S+ 0 0 77 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.910 114.2 52.3 -68.1 -44.6 23.9 13.4 25.9 49 77 A T H < S+ 0 0 4 -4,-2.7 4,-0.5 1,-0.2 -2,-0.2 0.941 115.8 39.2 -58.6 -50.3 25.9 12.6 29.1 50 78 A F H <>S+ 0 0 2 -4,-2.7 5,-2.6 1,-0.2 3,-0.3 0.757 108.8 62.2 -74.2 -23.3 23.0 13.4 31.5 51 79 A R H ><5S+ 0 0 138 -4,-1.4 3,-1.8 -5,-0.3 -1,-0.2 0.925 103.5 50.6 -64.4 -42.9 20.5 11.8 29.1 52 80 A N T 3<5S+ 0 0 78 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.668 105.0 56.3 -69.1 -15.4 22.4 8.5 29.6 53 81 A L T 3 5S- 0 0 25 -4,-0.5 -1,-0.3 -3,-0.3 -2,-0.2 0.333 121.9-111.4 -94.6 4.7 22.2 9.1 33.4 54 82 A K T < 5 + 0 0 158 -3,-1.8 -38,-0.8 1,-0.2 -37,-0.4 0.730 65.7 149.5 72.9 27.4 18.4 9.3 32.9 55 83 A Y < - 0 0 11 -5,-2.6 2,-1.3 -39,-0.2 -1,-0.2 -0.649 55.6-117.5 -89.6 148.4 18.0 13.0 33.7 56 84 A E E -c 18 0B 81 -39,-3.0 -37,-2.1 -2,-0.3 2,-0.3 -0.728 41.4-154.8 -84.7 96.1 15.2 15.0 32.1 57 85 A V E -c 19 0B 26 -2,-1.3 2,-0.5 -39,-0.2 -37,-0.2 -0.571 18.0-175.7 -81.7 133.4 17.5 17.5 30.3 58 86 A R E -c 20 0B 77 -39,-2.6 -37,-3.0 -2,-0.3 2,-0.4 -0.979 9.4-159.6-128.9 115.5 16.3 21.0 29.3 59 87 A N E -c 21 0B 39 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.821 8.8-176.1 -98.6 132.8 18.7 23.1 27.3 60 88 A K E -c 22 0B 95 -39,-3.0 -37,-3.3 -2,-0.4 2,-0.4 -0.993 10.1-153.5-127.9 135.6 18.2 26.9 27.2 61 89 A N E -c 23 0B 91 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.884 60.1 -7.1-117.7 144.8 20.3 29.2 25.1 62 90 A D S S- 0 0 55 -39,-2.4 2,-0.4 -2,-0.4 -1,-0.2 0.912 75.1-177.6 43.2 67.2 21.4 32.8 25.4 63 91 A L - 0 0 10 -3,-0.2 39,-2.1 1,-0.1 40,-0.2 -0.762 21.9-129.1 -97.7 138.9 19.3 33.8 28.4 64 92 A T > - 0 0 24 -2,-0.4 4,-2.2 37,-0.3 5,-0.2 -0.249 34.9-100.2 -72.9 169.7 19.3 37.4 29.8 65 93 A R H > S+ 0 0 99 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.883 126.4 51.9 -59.6 -37.3 19.8 37.9 33.5 66 94 A E H > S+ 0 0 107 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.886 109.1 48.0 -66.5 -41.3 16.1 38.3 33.8 67 95 A E H > S+ 0 0 80 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.847 108.8 54.5 -69.6 -34.1 15.3 35.0 32.0 68 96 A I H X S+ 0 0 1 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.951 112.2 43.1 -63.6 -48.5 17.9 33.1 34.1 69 97 A V H X S+ 0 0 12 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.902 115.5 48.9 -63.8 -42.1 16.3 34.2 37.3 70 98 A E H X S+ 0 0 100 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.907 111.4 50.2 -64.3 -43.2 12.8 33.6 36.0 71 99 A L H X S+ 0 0 34 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.958 112.8 44.9 -59.9 -52.9 13.8 30.1 34.8 72 100 A M H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.879 113.4 51.0 -60.0 -40.8 15.3 29.1 38.1 73 101 A R H X S+ 0 0 92 -4,-2.3 4,-0.9 -5,-0.2 -1,-0.2 0.952 112.9 45.4 -62.3 -48.5 12.4 30.5 40.1 74 102 A D H < S+ 0 0 81 -4,-2.7 3,-0.4 1,-0.2 4,-0.3 0.890 113.5 49.4 -62.6 -41.6 9.9 28.6 37.9 75 103 A V H >< S+ 0 0 2 -4,-2.8 3,-1.4 1,-0.2 -1,-0.2 0.897 108.0 53.4 -65.9 -39.6 11.9 25.4 38.1 76 104 A S H 3< S+ 0 0 10 -4,-2.4 -1,-0.2 1,-0.3 46,-0.2 0.697 105.5 56.2 -68.5 -18.7 12.2 25.6 41.9 77 105 A K T 3< S+ 0 0 156 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.463 86.6 102.1 -91.9 -2.8 8.4 25.9 42.1 78 106 A E S < S- 0 0 52 -3,-1.4 2,-0.9 -4,-0.3 44,-0.2 -0.325 87.5-101.2 -73.6 163.9 7.9 22.7 40.2 79 107 A D + 0 0 115 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.802 41.6 173.7 -91.2 106.9 6.9 19.6 42.2 80 108 A H > + 0 0 0 -2,-0.9 3,-2.2 1,-0.2 -1,-0.1 0.181 40.6 118.7 -97.0 15.5 10.1 17.5 42.5 81 109 A S T 3 S+ 0 0 62 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.863 79.0 41.7 -49.0 -45.1 8.5 15.0 44.8 82 110 A K T 3 S+ 0 0 135 -3,-0.3 -67,-2.2 -69,-0.1 2,-0.4 0.317 99.8 95.3 -88.9 10.3 9.1 12.1 42.4 83 111 A R E < -b 15 0B 28 -3,-2.2 -67,-0.2 39,-0.2 -66,-0.2 -0.845 62.1-152.2-106.8 137.5 12.6 13.2 41.5 84 112 A S E S- 0 0 0 -69,-2.7 2,-0.3 -2,-0.4 -67,-0.2 0.817 72.7 -18.4 -73.6 -33.2 15.8 12.0 43.1 85 113 A S E -b 17 0B 0 -69,-2.0 -67,-0.6 -70,-0.2 2,-0.3 -0.883 58.0-116.1-157.3-173.8 17.9 15.1 42.6 86 114 A F E -bd 18 128B 0 41,-1.9 43,-3.2 -2,-0.3 2,-0.4 -0.999 20.3-171.2-140.9 138.2 18.4 18.3 40.7 87 115 A V E -bd 19 129B 0 -69,-2.3 -67,-2.7 -2,-0.3 2,-0.4 -0.998 3.7-178.6-133.5 134.4 21.1 19.4 38.3 88 116 A C E -bd 20 130B 0 41,-2.8 43,-2.8 -2,-0.4 2,-0.5 -0.997 8.1-163.1-132.9 126.8 21.8 22.8 36.8 89 117 A V E -bd 21 131B 0 -69,-3.4 -67,-3.2 -2,-0.4 2,-0.5 -0.949 3.2-163.3-113.7 128.4 24.7 23.5 34.5 90 118 A L E +bd 22 132B 1 41,-3.1 43,-2.8 -2,-0.5 2,-0.6 -0.947 8.5 179.9-116.0 118.7 25.8 27.1 33.8 91 119 A L E +bd 23 133B 0 -69,-2.6 -67,-2.5 -2,-0.5 2,-0.3 -0.946 38.7 91.1-118.3 107.5 28.0 27.8 30.8 92 120 A S S S- 0 0 4 41,-2.2 43,-0.3 -2,-0.6 2,-0.1 -0.972 76.1 -62.6-173.2-176.3 28.9 31.5 30.4 93 121 A H + 0 0 39 -2,-0.3 7,-2.3 7,-0.2 2,-0.3 -0.447 63.8 153.3 -77.7 162.4 31.3 34.3 31.2 94 122 A G E -G 99 0C 11 5,-0.2 43,-0.3 -2,-0.1 2,-0.3 -0.993 36.2-141.4-176.0 176.2 31.7 35.1 34.8 95 123 A E E > -G 98 0C 112 3,-1.0 3,-2.6 -2,-0.3 42,-0.2 -0.804 62.6 -46.9-139.8 179.1 33.6 36.4 37.8 96 124 A E T 3 S- 0 0 84 40,-0.3 40,-0.1 1,-0.3 3,-0.1 -0.333 130.5 -2.9 -57.6 122.7 33.9 35.2 41.4 97 125 A G T 3 S+ 0 0 30 1,-0.2 11,-2.4 -2,-0.1 12,-0.5 0.521 119.0 101.0 73.1 7.6 30.4 34.5 42.6 98 126 A I E < -GH 95 107C 33 -3,-2.6 -3,-1.0 9,-0.2 2,-0.4 -0.950 47.8-170.3-131.7 146.2 28.8 35.6 39.4 99 127 A I E -GH 94 106C 2 7,-2.5 7,-2.2 -2,-0.4 2,-0.5 -0.989 28.7-124.3-128.7 137.3 27.4 34.1 36.2 100 128 A F E - 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