==== 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 2CNK . 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 . 252 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13155.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 7.9 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 0.8 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 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 21.4 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 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 . 2 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 . 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 29 A S 0 0 170 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-168.3 13.3 -5.7 58.8 2 30 A G - 0 0 62 1,-0.2 2,-0.1 0, 0.0 0, 0.0 -0.010 360.0 -46.7 -76.8-174.1 17.0 -5.7 59.1 3 31 A I - 0 0 164 1,-0.0 2,-0.5 2,-0.0 -1,-0.2 -0.306 54.1-159.7 -58.4 128.5 19.5 -3.0 59.9 4 32 A S + 0 0 90 -3,-0.1 -1,-0.0 1,-0.1 0, 0.0 -0.953 14.3 176.9-113.9 129.8 18.8 0.3 58.0 5 33 A L - 0 0 120 -2,-0.5 -1,-0.1 3,-0.0 -2,-0.0 0.767 17.3-156.5-104.7 -31.1 21.7 2.8 57.6 6 34 A D + 0 0 106 1,-0.1 4,-0.1 238,-0.0 -2,-0.0 0.899 41.9 140.9 53.8 47.6 20.4 5.6 55.4 7 35 A N + 0 0 93 237,-0.1 238,-3.0 2,-0.1 2,-0.3 0.555 59.8 54.2 -94.5 -8.9 23.9 6.8 54.3 8 36 A S B S-a 245 0A 55 236,-0.3 238,-0.2 238,-0.0 3,-0.0 -0.950 92.2-100.2-127.8 147.5 22.8 7.5 50.7 9 37 A Y - 0 0 9 236,-2.7 2,-0.7 -2,-0.3 238,-0.3 -0.315 42.5-105.7 -61.8 143.2 20.1 9.6 49.2 10 38 A K + 0 0 108 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.613 47.4 168.3 -71.3 111.3 16.9 7.8 48.1 11 39 A M + 0 0 9 -2,-0.7 -1,-0.1 1,-0.1 73,-0.1 0.094 51.6 87.4-114.9 22.6 17.3 7.8 44.3 12 40 A D + 0 0 79 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.026 52.1 131.4-110.0 26.7 14.6 5.3 43.3 13 41 A Y S S- 0 0 75 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.279 79.6 -95.2 -67.4 166.1 11.7 7.7 43.1 14 42 A P S S+ 0 0 108 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.843 112.7 35.2 -52.8 -35.5 9.6 7.3 39.9 15 43 A E E -b 83 0B 61 67,-2.4 69,-2.6 1,-0.1 -2,-0.2 -0.943 68.2-144.9-123.2 143.0 11.7 10.1 38.3 16 44 A M E - 0 0 18 38,-0.7 69,-1.8 -2,-0.4 2,-0.2 0.872 59.9-119.7 -70.0 -35.2 15.3 11.0 38.7 17 45 A G E -b 85 0B 2 37,-0.4 39,-2.7 67,-0.2 -1,-0.3 -0.722 36.5 -39.1 126.3-176.4 14.3 14.6 38.4 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.3 -2,-0.2 2,-0.4 -0.521 33.1-162.2 -87.4 153.3 14.8 17.7 36.2 19 47 A C E -bc 87 57B 0 37,-2.2 39,-2.4 -2,-0.2 2,-0.6 -0.898 14.5-165.8-133.2 98.1 18.1 18.7 34.6 20 48 A I E -bc 88 58B 1 67,-3.0 69,-3.3 -2,-0.4 2,-0.6 -0.799 1.6-166.2 -91.8 120.4 17.7 22.4 33.6 21 49 A I E -bc 89 59B 0 37,-2.8 39,-2.1 -2,-0.6 2,-0.7 -0.931 6.4-166.3-111.1 119.2 20.5 23.6 31.3 22 50 A I E -bc 90 60B 2 67,-2.9 69,-2.6 -2,-0.6 2,-0.7 -0.917 9.9-172.4-105.1 110.3 20.8 27.3 30.7 23 51 A N E -bc 91 61B 2 37,-3.3 39,-2.2 -2,-0.7 2,-0.8 -0.848 4.5-176.5-109.4 97.4 23.1 27.8 27.7 24 52 A N + 0 0 0 67,-2.5 3,-0.1 -2,-0.7 37,-0.1 -0.828 22.3 145.6 -99.3 107.7 24.0 31.4 27.1 25 53 A K + 0 0 59 -2,-0.8 11,-2.1 1,-0.2 2,-0.5 0.793 61.8 47.4-104.7 -45.0 26.1 31.8 23.9 26 54 A N - 0 0 78 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.890 67.0-165.9-108.3 131.3 25.1 35.2 22.5 27 55 A F - 0 0 22 -2,-0.5 76,-0.1 6,-0.4 75,-0.1 -0.810 33.5 -89.0-115.0 153.8 24.9 38.3 24.6 28 56 A H >>> - 0 0 85 74,-2.5 3,-2.1 -2,-0.3 4,-0.7 -0.332 31.5-128.0 -60.2 136.4 23.3 41.7 23.9 29 57 A K G >45S+ 0 0 203 1,-0.3 3,-1.0 2,-0.2 -1,-0.1 0.835 107.2 69.3 -52.9 -34.4 25.7 44.1 22.1 30 58 A S G 345S+ 0 0 107 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.741 96.5 51.7 -57.4 -27.0 24.8 46.6 24.9 31 59 A T G <45S- 0 0 44 -3,-2.1 -1,-0.3 71,-0.3 -2,-0.2 0.702 98.1-136.7 -85.0 -22.1 26.6 44.5 27.5 32 60 A G T <<5 + 0 0 65 -3,-1.0 2,-0.3 -4,-0.7 -3,-0.1 0.592 53.2 145.1 76.2 9.4 29.8 44.3 25.5 33 61 A M < - 0 0 41 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.3 -0.648 46.7-123.9 -85.3 137.6 30.1 40.6 26.3 34 62 A T - 0 0 92 -2,-0.3 2,-0.1 1,-0.1 59,-0.1 -0.356 29.7 -95.1 -77.7 157.0 31.6 38.3 23.6 35 63 A S - 0 0 61 1,-0.1 2,-1.1 -9,-0.1 -9,-0.2 -0.403 32.8-126.4 -69.3 147.5 29.9 35.2 22.2 36 64 A R > - 0 0 4 -11,-2.1 3,-2.0 -2,-0.1 4,-0.2 -0.624 27.5-158.9-100.2 76.3 30.9 31.9 23.9 37 65 A S T 3 S+ 0 0 35 -2,-1.1 146,-0.1 1,-0.3 148,-0.1 -0.216 74.7 26.3 -54.3 138.1 32.0 29.7 21.0 38 66 A G T >> S+ 0 0 13 145,-0.1 4,-1.3 146,-0.1 3,-0.7 0.245 84.6 111.3 92.4 -12.7 31.8 26.0 21.8 39 67 A T H <> S+ 0 0 0 -3,-2.0 4,-2.6 1,-0.2 5,-0.2 0.803 71.3 61.6 -65.9 -26.9 29.1 26.3 24.5 40 68 A D H 3> S+ 0 0 69 -4,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.845 100.2 54.8 -66.6 -31.8 26.6 24.5 22.2 41 69 A V H <> S+ 0 0 65 -3,-0.7 4,-2.2 2,-0.2 -1,-0.2 0.908 109.4 47.7 -65.6 -41.3 29.0 21.5 22.3 42 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.6 2,-0.2 -2,-0.2 0.934 111.3 50.0 -63.3 -48.3 28.8 21.6 26.1 43 71 A A H X S+ 0 0 8 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.899 112.9 45.8 -58.9 -43.1 25.0 21.9 26.1 44 72 A A H X S+ 0 0 61 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.907 111.9 51.3 -67.3 -42.2 24.6 18.9 23.7 45 73 A N H X S+ 0 0 47 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.922 111.6 47.9 -60.7 -44.8 27.0 16.8 25.7 46 74 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.896 108.7 53.8 -63.8 -41.3 25.2 17.5 28.9 47 75 A R H X S+ 0 0 157 -4,-2.1 4,-1.5 -5,-0.2 -2,-0.2 0.939 114.1 41.6 -59.7 -46.6 21.8 16.8 27.3 48 76 A E H X S+ 0 0 80 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.909 115.0 50.7 -67.1 -44.0 23.0 13.3 26.2 49 77 A T H < S+ 0 0 5 -4,-2.7 4,-0.4 1,-0.2 -2,-0.2 0.944 116.2 39.1 -60.9 -51.1 24.9 12.6 29.4 50 78 A F H <>S+ 0 0 2 -4,-2.7 5,-2.6 1,-0.2 3,-0.4 0.752 108.8 63.0 -73.7 -22.4 22.0 13.4 31.7 51 79 A R H ><5S+ 0 0 132 -4,-1.5 3,-1.6 -5,-0.3 -1,-0.2 0.918 103.0 50.2 -65.1 -42.2 19.5 11.8 29.3 52 80 A N T 3<5S+ 0 0 74 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.616 104.6 57.2 -71.9 -11.6 21.3 8.5 29.9 53 81 A L T 3 5S- 0 0 28 -3,-0.4 -1,-0.3 -4,-0.4 -2,-0.2 0.349 122.1-110.9 -96.0 3.0 21.1 9.0 33.7 54 82 A K T < 5 + 0 0 156 -3,-1.6 -38,-0.7 1,-0.2 -37,-0.4 0.713 65.8 150.0 75.3 26.3 17.3 9.2 33.1 55 83 A Y < - 0 0 12 -5,-2.6 2,-1.2 -39,-0.2 -1,-0.2 -0.580 55.4-117.0 -86.8 153.0 16.9 12.9 33.9 56 84 A E E -c 18 0B 76 -39,-2.7 -37,-2.2 -2,-0.2 2,-0.4 -0.778 40.0-155.9 -87.4 96.2 14.2 15.1 32.3 57 85 A V E -c 19 0B 32 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.639 16.7-178.8 -83.3 129.8 16.5 17.4 30.5 58 86 A R E -c 20 0B 76 -39,-2.4 -37,-2.8 -2,-0.4 2,-0.3 -0.988 9.6-160.5-128.4 119.8 15.2 20.9 29.6 59 87 A N E -c 21 0B 53 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.762 9.3-175.7-104.2 147.5 17.4 23.3 27.6 60 88 A K E -c 22 0B 103 -39,-2.1 -37,-3.3 -2,-0.3 2,-0.4 -0.995 11.6-152.8-139.0 132.5 17.1 27.1 27.3 61 89 A N E -c 23 0B 87 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.858 63.8 -6.1-112.0 146.1 19.4 29.2 25.1 62 90 A D S S- 0 0 53 -39,-2.2 2,-0.4 -2,-0.4 -1,-0.2 0.891 75.8-177.4 41.7 68.0 20.4 32.9 25.5 63 91 A L - 0 0 16 -3,-0.2 39,-2.1 1,-0.1 40,-0.2 -0.750 21.9-129.0 -97.4 140.6 18.2 33.9 28.4 64 92 A T > - 0 0 23 -2,-0.4 4,-2.0 37,-0.3 5,-0.2 -0.256 35.0-100.5 -74.0 170.4 18.1 37.4 29.8 65 93 A R H > S+ 0 0 103 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.879 126.3 51.9 -62.0 -35.3 18.6 38.0 33.6 66 94 A E H > S+ 0 0 108 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.921 109.6 48.1 -66.1 -44.1 14.8 38.3 33.9 67 95 A E H > S+ 0 0 79 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.818 108.3 55.1 -66.9 -32.0 14.2 35.0 32.0 68 96 A I H X S+ 0 0 1 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.947 111.5 43.4 -66.2 -47.7 16.7 33.2 34.1 69 97 A V H X S+ 0 0 13 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.909 114.5 50.0 -64.0 -42.8 15.0 34.2 37.3 70 98 A E H X S+ 0 0 112 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.904 111.2 49.7 -61.9 -42.9 11.5 33.5 35.9 71 99 A L H X S+ 0 0 28 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.944 113.3 44.9 -61.2 -50.5 12.7 30.1 34.8 72 100 A M H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.901 113.7 50.2 -62.2 -42.6 14.2 29.2 38.1 73 101 A R H X S+ 0 0 115 -4,-2.7 4,-1.2 -5,-0.2 -2,-0.2 0.955 112.6 46.5 -60.9 -50.4 11.1 30.5 40.0 74 102 A D H >< S+ 0 0 88 -4,-2.7 3,-0.6 1,-0.2 4,-0.3 0.921 113.7 47.8 -57.8 -48.4 8.7 28.5 37.8 75 103 A V H >< S+ 0 0 2 -4,-2.6 3,-1.4 1,-0.2 -1,-0.2 0.892 108.9 54.1 -61.9 -39.9 10.7 25.3 38.1 76 104 A S H 3< S+ 0 0 10 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.742 105.2 55.7 -67.7 -21.4 11.0 25.6 41.9 77 105 A K T << S+ 0 0 160 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.434 86.3 102.8 -91.1 0.0 7.2 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 -0.379 87.4-100.1 -76.2 161.4 6.6 22.6 40.3 79 107 A D + 0 0 116 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.767 41.6 174.8 -87.2 107.2 5.7 19.6 42.3 80 108 A H > + 0 0 0 -2,-0.9 3,-2.2 1,-0.2 -1,-0.1 0.185 40.1 119.7 -96.2 15.5 8.9 17.6 42.6 81 109 A S T 3 S+ 0 0 63 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.828 79.0 40.5 -49.5 -40.7 7.3 15.0 44.9 82 110 A K T 3 S+ 0 0 129 -3,-0.3 -67,-2.4 -69,-0.1 2,-0.4 0.274 99.1 95.3 -94.9 11.7 8.0 12.0 42.6 83 111 A R E < -b 15 0B 25 -3,-2.2 -67,-0.2 39,-0.2 -66,-0.2 -0.864 62.1-151.7-107.2 137.4 11.5 13.2 41.6 84 112 A S E S- 0 0 0 -69,-2.6 2,-0.3 -2,-0.4 -67,-0.2 0.790 72.1 -16.4 -74.8 -29.9 14.7 12.0 43.4 85 113 A S E -b 17 0B 0 -69,-1.8 -67,-0.6 -70,-0.2 2,-0.3 -0.882 58.5-116.3-158.3-174.0 16.7 15.1 42.8 86 114 A F E -bd 18 128B 0 41,-1.9 43,-3.2 -2,-0.3 2,-0.4 -0.997 20.5-170.8-142.4 135.5 17.2 18.4 40.9 87 115 A V E +bd 19 129B 0 -69,-2.3 -67,-3.0 -2,-0.3 2,-0.4 -0.991 4.4 179.9-131.2 135.3 20.0 19.4 38.6 88 116 A C E -bd 20 130B 0 41,-2.6 43,-2.8 -2,-0.4 2,-0.5 -0.996 7.8-164.5-134.4 127.8 20.7 22.8 37.1 89 117 A V E -bd 21 131B 0 -69,-3.3 -67,-2.9 -2,-0.4 2,-0.5 -0.958 4.0-162.4-115.0 128.3 23.6 23.6 34.7 90 118 A L E -bd 22 132B 2 41,-2.9 43,-2.7 -2,-0.5 2,-0.6 -0.951 8.2-179.0-113.8 119.4 24.7 27.2 34.1 91 119 A L E +bd 23 133B 0 -69,-2.6 -67,-2.5 -2,-0.5 2,-0.3 -0.943 39.2 89.2-119.0 107.7 26.8 27.9 31.0 92 120 A S S S- 0 0 4 41,-2.0 43,-0.2 -2,-0.6 2,-0.1 -0.970 78.0 -60.6-173.8-175.9 27.7 31.6 30.7 93 121 A H + 0 0 30 -2,-0.3 7,-2.5 7,-0.3 2,-0.3 -0.469 64.4 154.0 -77.7 160.4 30.1 34.4 31.5 94 122 A G E -G 99 0C 9 5,-0.2 43,-0.3 -2,-0.1 2,-0.3 -0.990 34.4-146.6-173.3 176.0 30.4 35.1 35.2 95 123 A E E > -G 98 0C 112 3,-1.3 3,-2.6 -2,-0.3 41,-0.1 -0.832 62.8 -43.4-143.7 178.6 32.4 36.4 38.2 96 124 A E T 3 S- 0 0 85 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.294 130.6 -5.5 -54.7 120.2 32.5 35.3 41.8 97 125 A G T 3 S+ 0 0 31 1,-0.2 11,-2.4 -2,-0.1 12,-0.5 0.507 118.7 99.3 73.7 6.9 28.9 34.6 42.9 98 126 A I E < -GH 95 107C 38 -3,-2.6 -3,-1.3 9,-0.2 2,-0.4 -0.957 47.9-169.9-131.5 145.7 27.5 35.8 39.6 99 127 A I E -GH 94 106C 2 7,-2.4 7,-2.1 -2,-0.4 2,-0.5 -0.993 28.4-123.9-128.4 135.0 26.2 34.3 36.4 100 128 A F E - 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