==== 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 14-SEP-05 2C1E . COMPND 2 MOLECULE: CASPASE-3 SUBUNIT P17; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.G.GRUTTER . 252 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13175.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 67.5 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 . 21 8.3 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 . 26 10.3 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 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 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 0 174 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-169.7 13.3 -5.6 58.7 2 30 A G - 0 0 63 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.019 360.0 -47.3 -76.7-174.9 17.1 -5.7 59.1 3 31 A I - 0 0 164 1,-0.1 2,-0.5 2,-0.0 -1,-0.2 -0.278 54.5-158.4 -56.8 132.6 19.5 -2.9 60.0 4 32 A S + 0 0 86 -3,-0.1 -1,-0.1 1,-0.1 0, 0.0 -0.975 15.9 175.8-118.4 126.9 18.9 0.3 58.0 5 33 A L - 0 0 115 -2,-0.5 -1,-0.1 3,-0.0 -2,-0.0 0.746 19.2-154.9-103.1 -28.8 21.7 2.8 57.6 6 34 A D + 0 0 112 1,-0.1 4,-0.1 2,-0.0 -2,-0.0 0.904 41.8 143.3 53.1 47.3 20.4 5.6 55.3 7 35 A N + 0 0 94 237,-0.1 238,-2.8 2,-0.1 2,-0.3 0.579 58.4 50.9 -92.7 -9.6 23.8 6.6 54.2 8 36 A S B S-a 245 0A 55 236,-0.3 238,-0.2 238,-0.0 -1,-0.1 -0.966 92.2 -98.8-130.7 146.3 22.8 7.4 50.6 9 37 A Y - 0 0 9 236,-2.6 2,-0.8 -2,-0.3 238,-0.3 -0.269 42.8-105.7 -59.3 143.4 20.1 9.5 49.1 10 38 A K + 0 0 109 1,-0.2 3,-0.2 74,-0.1 -1,-0.1 -0.616 47.5 167.9 -72.3 110.0 16.9 7.7 47.9 11 39 A M + 0 0 9 -2,-0.8 -1,-0.2 1,-0.2 73,-0.1 0.111 51.6 87.2-113.6 21.9 17.4 7.7 44.2 12 40 A D + 0 0 78 72,-0.1 -1,-0.2 71,-0.1 4,-0.1 0.013 52.6 131.5-109.6 27.4 14.7 5.3 43.2 13 41 A Y S S- 0 0 76 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.284 79.6 -93.9 -68.3 166.5 11.7 7.7 43.0 14 42 A P S S+ 0 0 105 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.852 113.2 33.3 -51.1 -38.3 9.6 7.3 39.8 15 43 A E E -b 83 0B 78 67,-2.5 69,-2.4 1,-0.1 -2,-0.2 -0.933 68.9-143.2-122.3 144.4 11.7 10.1 38.2 16 44 A M E - 0 0 20 38,-0.8 69,-1.8 -2,-0.4 2,-0.2 0.866 60.1-119.0 -70.2 -35.0 15.3 10.9 38.6 17 45 A G E -b 85 0B 1 37,-0.4 39,-2.7 67,-0.2 -1,-0.3 -0.709 36.7 -39.4 126.6-177.2 14.3 14.6 38.3 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.4 -2,-0.2 2,-0.4 -0.518 33.2-162.7 -86.7 152.1 14.9 17.6 36.1 19 47 A C E -bc 87 57B 0 37,-2.2 39,-2.4 -2,-0.2 2,-0.6 -0.899 14.6-165.8-132.7 98.1 18.1 18.7 34.6 20 48 A I E -bc 88 58B 2 67,-2.9 69,-3.3 -2,-0.4 2,-0.6 -0.803 1.5-165.9 -92.2 119.8 17.8 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 -0.926 6.6-166.8-110.6 119.8 20.5 23.6 31.2 22 50 A I E -bc 90 60B 2 67,-2.8 69,-2.7 -2,-0.6 2,-0.7 -0.920 9.8-172.0-106.1 110.5 20.9 27.3 30.7 23 51 A N E -bc 91 61B 2 37,-3.2 39,-2.2 -2,-0.7 2,-0.8 -0.854 4.4-175.3-109.2 98.4 23.2 27.8 27.7 24 52 A N + 0 0 0 67,-2.7 3,-0.1 -2,-0.7 37,-0.1 -0.828 23.2 145.3 -99.5 107.5 24.2 31.4 27.1 25 53 A K + 0 0 61 -2,-0.8 11,-2.1 1,-0.2 2,-0.5 0.788 62.2 47.0-104.6 -44.2 26.2 31.8 23.9 26 54 A N - 0 0 79 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.901 67.0-166.0-109.2 130.9 25.2 35.2 22.5 27 55 A F - 0 0 22 -2,-0.5 76,-0.1 6,-0.3 75,-0.1 -0.806 33.1 -89.9-114.5 154.7 25.0 38.4 24.6 28 56 A H >>> - 0 0 87 74,-2.5 3,-2.2 -2,-0.3 4,-0.7 -0.362 29.7-129.6 -62.0 135.7 23.4 41.7 24.0 29 57 A K G >45S+ 0 0 202 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.829 106.3 71.2 -53.3 -33.4 25.8 44.2 22.3 30 58 A S G 345S+ 0 0 106 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.734 96.9 49.6 -55.9 -26.6 24.7 46.6 25.1 31 59 A T G <45S- 0 0 46 -3,-2.2 -1,-0.3 71,-0.3 -2,-0.2 0.678 99.9-134.9 -88.0 -21.4 26.7 44.6 27.6 32 60 A G T <<5 + 0 0 64 -3,-1.1 2,-0.3 -4,-0.7 -3,-0.1 0.573 54.2 145.9 77.1 8.1 29.9 44.4 25.5 33 61 A M < - 0 0 42 -5,-0.6 -6,-0.3 69,-0.2 -1,-0.3 -0.583 45.3-125.7 -82.9 142.0 30.2 40.7 26.3 34 62 A T - 0 0 98 -2,-0.3 59,-0.1 1,-0.1 -1,-0.1 -0.491 29.2 -95.7 -85.8 154.0 31.7 38.4 23.7 35 63 A S - 0 0 60 -2,-0.2 2,-0.9 1,-0.1 -9,-0.2 -0.272 31.4-125.7 -64.8 153.3 30.0 35.2 22.3 36 64 A R > - 0 0 4 -11,-2.1 3,-1.9 217,-0.0 4,-0.2 -0.666 26.8-158.2-105.1 77.8 31.0 31.9 23.9 37 65 A S T 3 S+ 0 0 35 -2,-0.9 148,-0.1 1,-0.2 146,-0.1 -0.233 75.4 25.6 -55.4 138.4 32.1 29.7 21.0 38 66 A G T >> S+ 0 0 14 145,-0.1 4,-1.2 146,-0.1 3,-0.8 0.232 84.6 112.3 92.2 -13.8 31.9 26.0 21.8 39 67 A T H <> S+ 0 0 0 -3,-1.9 4,-2.6 1,-0.2 5,-0.2 0.836 70.9 61.1 -63.1 -30.8 29.2 26.3 24.4 40 68 A D H 3> S+ 0 0 67 -4,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.843 99.9 56.1 -64.0 -31.6 26.7 24.5 22.2 41 69 A V H <> S+ 0 0 64 -3,-0.8 4,-2.2 2,-0.2 -1,-0.2 0.903 109.2 46.5 -64.6 -41.0 29.0 21.5 22.2 42 70 A D H X S+ 0 0 0 -4,-1.2 4,-2.7 2,-0.2 -2,-0.2 0.929 111.3 51.6 -64.5 -47.9 28.8 21.6 26.0 43 71 A A H X S+ 0 0 8 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.900 113.2 44.0 -56.9 -45.0 25.0 21.9 26.0 44 72 A A H X S+ 0 0 61 -4,-2.4 4,-2.1 2,-0.2 5,-0.2 0.890 111.9 52.7 -68.9 -40.2 24.6 18.9 23.7 45 73 A N H X S+ 0 0 36 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.931 111.2 47.9 -61.2 -44.8 27.1 16.8 25.6 46 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.893 108.0 54.3 -63.5 -41.6 25.2 17.5 28.8 47 75 A R H X S+ 0 0 164 -4,-2.0 4,-1.4 -5,-0.2 -1,-0.2 0.935 114.0 41.3 -59.5 -45.9 21.8 16.7 27.2 48 76 A E H X S+ 0 0 79 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.913 114.8 51.2 -68.4 -43.9 23.0 13.3 26.1 49 77 A T H < S+ 0 0 4 -4,-2.6 4,-0.5 1,-0.2 -2,-0.2 0.944 115.9 39.3 -60.4 -50.4 24.9 12.6 29.3 50 78 A F H <>S+ 0 0 2 -4,-2.7 5,-2.6 1,-0.2 3,-0.3 0.751 109.4 61.9 -74.6 -21.5 22.0 13.3 31.6 51 79 A R H ><5S+ 0 0 129 -4,-1.4 3,-1.8 -5,-0.3 -1,-0.2 0.932 103.1 50.5 -65.7 -44.4 19.5 11.7 29.3 52 80 A N T 3<5S+ 0 0 80 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.637 105.3 56.5 -68.3 -14.1 21.4 8.4 29.8 53 81 A L T 3 5S- 0 0 27 -4,-0.5 -1,-0.3 -3,-0.3 -2,-0.2 0.359 122.3-111.5 -95.0 1.8 21.1 8.9 33.5 54 82 A K T < 5 + 0 0 155 -3,-1.8 -38,-0.8 1,-0.2 -37,-0.4 0.737 65.1 150.0 75.4 28.2 17.4 9.2 33.0 55 83 A Y < - 0 0 12 -5,-2.6 2,-1.2 -39,-0.2 -1,-0.2 -0.607 55.6-116.6 -89.0 153.0 16.9 12.9 33.8 56 84 A E E -c 18 0B 77 -39,-2.7 -37,-2.2 -2,-0.2 2,-0.4 -0.769 40.7-157.4 -86.7 95.0 14.2 15.0 32.3 57 85 A V E -c 19 0B 31 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.647 16.1-178.9 -83.1 129.7 16.6 17.4 30.4 58 86 A R E -c 20 0B 77 -39,-2.4 -37,-2.8 -2,-0.4 2,-0.3 -0.994 9.6-160.0-128.2 123.4 15.2 20.9 29.5 59 87 A N E -c 21 0B 59 -2,-0.4 2,-0.3 -39,-0.2 -37,-0.2 -0.788 9.8-176.4-107.0 148.5 17.5 23.3 27.6 60 88 A K E -c 22 0B 104 -39,-2.1 -37,-3.2 -2,-0.3 2,-0.4 -0.993 12.2-151.8-140.5 133.9 17.2 27.1 27.3 61 89 A N E -c 23 0B 88 -2,-0.3 -37,-0.2 1,-0.2 -39,-0.0 -0.864 63.9 -5.4-113.0 146.5 19.4 29.3 25.1 62 90 A D S S- 0 0 52 -39,-2.2 2,-0.3 -2,-0.4 -1,-0.2 0.897 75.7-176.4 41.7 68.1 20.5 32.9 25.5 63 91 A L - 0 0 15 -3,-0.2 39,-2.3 1,-0.1 40,-0.2 -0.728 21.4-129.0 -95.8 141.3 18.3 33.9 28.5 64 92 A T > - 0 0 23 -2,-0.3 4,-2.2 37,-0.3 5,-0.2 -0.300 34.6-101.2 -75.8 169.4 18.2 37.4 29.9 65 93 A R H > S+ 0 0 100 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.877 126.2 51.0 -61.0 -36.4 18.7 37.9 33.6 66 94 A E H > S+ 0 0 109 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.911 110.0 48.6 -66.9 -42.1 14.9 38.3 34.0 67 95 A E H > S+ 0 0 82 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.826 108.1 54.8 -67.8 -32.7 14.3 35.1 32.1 68 96 A I H X S+ 0 0 1 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.950 111.7 43.6 -65.3 -48.2 16.8 33.2 34.1 69 97 A V H X S+ 0 0 10 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.891 114.3 50.3 -64.2 -40.5 15.1 34.2 37.4 70 98 A E H X S+ 0 0 104 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.901 110.9 49.5 -64.4 -41.9 11.7 33.5 35.9 71 99 A L H X S+ 0 0 29 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.939 113.6 45.4 -62.2 -48.3 12.8 30.0 34.7 72 100 A M H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.903 113.8 49.1 -63.3 -43.1 14.2 29.1 38.1 73 101 A R H X S+ 0 0 94 -4,-2.6 4,-1.2 2,-0.2 -2,-0.2 0.958 113.3 46.8 -62.1 -49.5 11.2 30.4 40.0 74 102 A D H >< S+ 0 0 87 -4,-2.8 3,-0.7 1,-0.2 4,-0.2 0.937 113.4 47.7 -57.8 -49.8 8.8 28.5 37.8 75 103 A V H >< S+ 0 0 2 -4,-2.7 3,-1.6 1,-0.3 -1,-0.2 0.898 109.1 54.1 -59.6 -41.0 10.8 25.3 38.0 76 104 A S H 3< S+ 0 0 10 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.742 104.3 56.9 -66.4 -22.7 11.1 25.6 41.8 77 105 A K T << S+ 0 0 158 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.386 86.2 102.4 -90.5 4.2 7.3 25.9 42.0 78 106 A E S < S- 0 0 53 -3,-1.6 2,-1.0 -4,-0.2 44,-0.2 -0.422 87.1-100.3 -80.5 162.6 6.7 22.6 40.2 79 107 A D + 0 0 114 1,-0.1 3,-0.4 -2,-0.1 -2,-0.1 -0.758 41.1 174.8 -88.2 103.8 5.7 19.5 42.2 80 108 A H > + 0 0 0 -2,-1.0 3,-2.0 1,-0.2 -1,-0.1 0.179 41.1 118.4 -93.5 17.1 9.0 17.5 42.6 81 109 A S T 3 S+ 0 0 59 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.838 78.9 41.7 -51.9 -40.1 7.3 14.9 44.8 82 110 A K T 3 S+ 0 0 132 -3,-0.4 -67,-2.5 -69,-0.1 2,-0.4 0.327 99.8 95.2 -91.8 7.6 8.0 12.0 42.4 83 111 A R E < -b 15 0B 26 -3,-2.0 -67,-0.2 39,-0.2 -66,-0.2 -0.835 61.8-152.7-105.5 138.2 11.5 13.2 41.6 84 112 A S E S- 0 0 0 -69,-2.4 2,-0.3 -2,-0.4 -67,-0.2 0.801 72.5 -17.1 -74.8 -32.3 14.7 11.9 43.3 85 113 A S E -b 17 0B 0 -69,-1.8 -67,-0.6 -70,-0.2 2,-0.4 -0.882 58.5-116.6-157.7-174.2 16.8 15.1 42.7 86 114 A F E -bd 18 128B 0 41,-1.9 43,-3.2 -2,-0.3 2,-0.4 -0.997 20.5-170.5-142.3 135.3 17.2 18.3 40.9 87 115 A V E +bd 19 129B 0 -69,-2.4 -67,-2.9 -2,-0.4 2,-0.4 -0.989 4.9 179.7-130.5 135.8 20.0 19.4 38.5 88 116 A C E -bd 20 130B 0 41,-2.5 43,-2.8 -2,-0.4 2,-0.5 -0.997 8.0-164.5-134.5 128.3 20.8 22.8 37.0 89 117 A V E -bd 21 131B 0 -69,-3.3 -67,-2.8 -2,-0.4 2,-0.5 -0.964 4.1-161.6-116.2 128.1 23.7 23.5 34.7 90 118 A L E -bd 22 132B 2 41,-2.9 43,-2.8 -2,-0.5 2,-0.6 -0.945 8.4-178.7-112.9 120.3 24.7 27.1 34.0 91 119 A L E +bd 23 133B 0 -69,-2.7 -67,-2.7 -2,-0.5 2,-0.3 -0.941 39.6 87.8-119.7 107.2 26.9 27.8 31.0 92 120 A S S S- 0 0 4 41,-2.1 43,-0.2 -2,-0.6 2,-0.1 -0.966 78.9 -60.7-174.2-175.4 27.8 31.5 30.6 93 121 A H + 0 0 27 -2,-0.3 7,-2.6 7,-0.3 2,-0.3 -0.490 63.3 161.5 -78.6 160.5 30.3 34.3 31.5 94 122 A G E -G 99 0C 8 5,-0.2 43,-0.3 -2,-0.1 2,-0.3 -0.985 32.7-148.0-168.5 175.5 30.5 34.9 35.2 95 123 A E E > -G 98 0C 107 3,-1.4 3,-2.6 -2,-0.3 42,-0.1 -0.832 62.4 -47.3-142.3 176.0 32.4 36.3 38.2 96 124 A E T 3 S- 0 0 86 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.318 129.9 -5.0 -55.4 122.0 32.6 35.2 41.8 97 125 A G T 3 S+ 0 0 32 1,-0.2 11,-2.4 -2,-0.1 12,-0.5 0.511 119.5 98.5 72.4 7.1 29.0 34.5 42.9 98 126 A I E < -GH 95 107C 35 -3,-2.6 -3,-1.4 9,-0.2 2,-0.4 -0.959 49.0-168.6-131.9 145.4 27.5 35.7 39.7 99 127 A I E -GH 94 106C 3 7,-2.2 7,-2.0 -2,-0.4 2,-0.5 -0.988 29.5-122.4-126.7 136.2 26.3 34.2 36.4 100 128 A F E - 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