==== 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 18-NOV-10 2XYP . COMPND 2 MOLECULE: CASPASE-3 SUBUNIT P17; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.GANESAN,S.JELAKOVIC,M.G.GRUTTER,P.R.MITTL . 239 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12285.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 70.7 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 . 26 10.9 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 0 169 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 177.0 14.5 -5.7 58.1 2 30 A G - 0 0 61 1,-0.2 0, 0.0 0, 0.0 0, 0.0 0.069 360.0 -42.6 -69.1-175.2 18.3 -6.0 58.6 3 31 A I - 0 0 166 1,-0.1 2,-0.5 0, 0.0 -1,-0.2 -0.224 59.8-153.5 -52.4 130.7 20.7 -3.2 59.6 4 32 A S - 0 0 86 -3,-0.1 2,-0.4 2,-0.0 -1,-0.1 -0.948 11.9-174.3-116.6 121.8 19.9 -0.0 57.7 5 33 A L - 0 0 129 -2,-0.5 3,-0.2 1,-0.0 2,-0.2 -0.867 14.2-158.4-111.4 146.0 22.6 2.5 57.0 6 34 A D + 0 0 104 -2,-0.4 4,-0.1 1,-0.1 -2,-0.0 -0.499 49.3 125.0-122.0 62.0 21.9 5.9 55.4 7 35 A N + 0 0 97 -2,-0.2 228,-3.3 227,-0.1 2,-0.4 0.567 66.6 56.6 -94.1 -11.3 25.4 6.8 54.0 8 36 A S B S-a 235 0A 50 226,-0.2 228,-0.2 -3,-0.2 -1,-0.1 -0.953 89.4-106.9-124.9 142.1 24.2 7.3 50.4 9 37 A Y - 0 0 12 226,-2.7 2,-0.8 -2,-0.4 228,-0.3 -0.318 41.1-105.0 -62.4 145.7 21.5 9.6 49.0 10 38 A K + 0 0 106 1,-0.2 3,-0.2 74,-0.1 -1,-0.1 -0.639 48.7 166.7 -73.9 111.3 18.3 7.8 47.9 11 39 A M + 0 0 8 -2,-0.8 -1,-0.2 1,-0.1 73,-0.1 0.084 51.4 87.4-116.3 22.5 18.7 7.9 44.1 12 40 A D + 0 0 78 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.022 52.3 131.8-110.0 26.4 15.9 5.4 43.2 13 41 A Y S S- 0 0 74 2,-0.2 71,-0.1 -3,-0.2 69,-0.1 -0.277 80.0 -94.5 -67.3 166.2 13.0 7.8 43.0 14 42 A P S S+ 0 0 106 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.851 113.3 34.4 -52.1 -35.0 10.9 7.4 39.9 15 43 A E E -b 83 0B 75 67,-2.3 69,-2.5 1,-0.1 -2,-0.2 -0.940 67.5-145.3-124.1 144.3 12.9 10.2 38.3 16 44 A M E - 0 0 19 38,-0.8 69,-2.0 -2,-0.4 2,-0.2 0.893 60.3-118.5 -70.6 -38.2 16.6 11.1 38.6 17 45 A G E -b 85 0B 2 37,-0.4 39,-2.8 67,-0.2 -1,-0.3 -0.759 35.5 -40.6 130.4-177.2 15.6 14.7 38.2 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.2 -2,-0.2 2,-0.4 -0.534 33.4-161.2 -86.8 152.5 16.0 17.8 36.0 19 47 A C E -bc 87 57B 0 37,-2.2 39,-2.5 -2,-0.2 2,-0.6 -0.897 12.8-165.9-132.4 98.0 19.3 18.9 34.4 20 48 A I E -bc 88 58B 0 67,-2.8 69,-3.3 -2,-0.4 2,-0.6 -0.798 2.4-166.5 -90.6 119.9 18.9 22.5 33.4 21 49 A I E -bc 89 59B 0 37,-2.9 39,-2.9 -2,-0.6 2,-0.7 -0.928 5.3-166.4-111.6 116.3 21.7 23.7 31.1 22 50 A I E -bc 90 60B 2 67,-3.0 69,-2.7 -2,-0.6 2,-0.7 -0.896 8.4-173.8-103.5 111.2 22.1 27.4 30.5 23 51 A N E -bc 91 61B 2 37,-3.2 39,-2.4 -2,-0.7 2,-0.7 -0.875 3.3-176.0-110.6 100.0 24.3 27.9 27.5 24 52 A N + 0 0 1 67,-2.6 3,-0.1 -2,-0.7 76,-0.1 -0.861 23.0 144.6-101.4 111.1 25.3 31.6 26.9 25 53 A K + 0 0 59 -2,-0.7 11,-1.8 1,-0.2 2,-0.5 0.750 61.1 52.3-109.2 -43.6 27.3 32.1 23.7 26 54 A N - 0 0 71 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.869 66.1-169.4-104.4 128.9 26.1 35.4 22.3 27 55 A F - 0 0 17 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.873 35.6 -89.4-117.4 149.7 26.1 38.5 24.5 28 56 A H >>> - 0 0 74 74,-2.4 3,-2.2 -2,-0.3 4,-0.7 -0.301 34.4-127.0 -56.5 133.0 24.6 42.0 23.9 29 57 A K G >45S+ 0 0 176 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.877 107.1 66.0 -47.8 -44.9 27.1 44.2 22.1 30 58 A S G 345S+ 0 0 111 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.732 95.6 56.9 -52.1 -27.0 26.5 46.9 24.8 31 59 A T G <45S- 0 0 47 -3,-2.2 -1,-0.3 71,-0.2 -2,-0.2 0.767 100.2-137.6 -77.4 -25.6 28.1 44.6 27.3 32 60 A G T <<5 + 0 0 65 -3,-1.9 2,-0.4 -4,-0.7 -3,-0.1 0.701 52.5 146.5 75.6 18.2 31.3 44.3 25.3 33 61 A M < - 0 0 40 -5,-0.7 -6,-0.4 69,-0.2 -1,-0.3 -0.747 44.8-127.7 -92.0 134.8 31.4 40.6 26.0 34 62 A T - 0 0 98 -2,-0.4 2,-0.1 1,-0.1 59,-0.1 -0.355 29.9 -93.3 -78.3 158.9 32.8 38.3 23.3 35 63 A S - 0 0 61 1,-0.1 2,-1.1 -9,-0.1 -9,-0.2 -0.404 32.7-125.7 -69.8 147.5 31.0 35.3 21.9 36 64 A R > - 0 0 5 -11,-1.8 3,-1.9 -2,-0.1 4,-0.2 -0.652 29.4-156.8 -99.3 78.1 31.9 32.0 23.6 37 65 A S T 3 S+ 0 0 66 -2,-1.1 138,-0.1 1,-0.2 136,-0.1 -0.223 74.1 21.3 -54.8 136.2 33.0 29.9 20.6 38 66 A G T >> S+ 0 0 16 135,-0.1 4,-1.3 136,-0.1 3,-1.1 0.286 83.8 116.5 88.5 -10.6 32.7 26.1 21.2 39 67 A T H <> S+ 0 0 0 -3,-1.9 4,-2.7 1,-0.3 5,-0.1 0.799 70.1 62.8 -62.1 -26.5 30.2 26.4 24.0 40 68 A D H 3> S+ 0 0 73 -4,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.844 97.9 56.7 -66.2 -31.3 27.7 24.5 21.9 41 69 A V H <> S+ 0 0 61 -3,-1.1 4,-2.2 2,-0.2 -1,-0.2 0.933 109.6 45.4 -63.4 -44.4 30.1 21.6 22.0 42 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.5 2,-0.2 5,-0.2 0.933 111.8 51.8 -62.4 -48.1 29.9 21.7 25.8 43 71 A A H X S+ 0 0 6 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.897 112.7 44.7 -57.2 -43.8 26.1 22.1 25.8 44 72 A A H X S+ 0 0 59 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.890 111.6 52.8 -68.4 -40.4 25.7 19.0 23.5 45 73 A N H X S+ 0 0 57 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.916 112.1 45.7 -61.2 -44.8 28.2 16.9 25.4 46 74 A L H X S+ 0 0 0 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.907 109.1 55.0 -65.8 -43.7 26.3 17.6 28.7 47 75 A R H X S+ 0 0 125 -4,-2.1 4,-1.5 -5,-0.2 -2,-0.2 0.933 114.7 39.9 -55.9 -48.3 22.9 17.0 27.2 48 76 A E H X S+ 0 0 84 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.910 114.9 52.2 -68.6 -43.7 24.0 13.5 26.0 49 77 A T H < S+ 0 0 14 -4,-2.5 4,-0.4 1,-0.2 -2,-0.2 0.926 116.0 39.0 -60.1 -47.2 26.0 12.7 29.1 50 78 A F H <>S+ 0 0 2 -4,-3.0 5,-2.6 1,-0.2 3,-0.4 0.774 109.1 62.0 -76.5 -24.0 23.1 13.5 31.5 51 79 A R H ><5S+ 0 0 136 -4,-1.5 3,-1.5 -5,-0.3 -1,-0.2 0.913 103.6 50.7 -64.5 -40.5 20.6 11.9 29.2 52 80 A N T 3<5S+ 0 0 74 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.659 104.7 56.3 -71.8 -15.2 22.4 8.7 29.7 53 81 A L T 3 5S- 0 0 26 -4,-0.4 -1,-0.3 -3,-0.4 -2,-0.2 0.314 122.7-110.2 -94.9 5.8 22.3 9.1 33.4 54 82 A K T < 5 + 0 0 155 -3,-1.5 -38,-0.8 1,-0.2 -37,-0.4 0.766 66.1 150.5 72.0 30.5 18.5 9.4 33.0 55 83 A Y < - 0 0 11 -5,-2.6 2,-1.3 -39,-0.2 -1,-0.2 -0.699 54.3-118.8 -92.0 146.4 18.1 13.1 33.8 56 84 A E E -c 18 0B 84 -39,-2.8 -37,-2.2 -2,-0.3 2,-0.3 -0.727 40.9-155.6 -83.0 96.9 15.4 15.2 32.2 57 85 A V E -c 19 0B 26 -2,-1.3 2,-0.4 -39,-0.2 -37,-0.2 -0.584 18.1-176.2 -83.6 137.0 17.6 17.6 30.3 58 86 A R E -c 20 0B 73 -39,-2.5 -37,-2.9 -2,-0.3 2,-0.4 -0.975 10.5-157.4-132.0 115.4 16.4 21.1 29.4 59 87 A N E -c 21 0B 41 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.799 8.7-174.1 -96.9 135.5 18.7 23.3 27.3 60 88 A K E -c 22 0B 86 -39,-2.9 -37,-3.2 -2,-0.4 2,-0.4 -0.998 9.9-154.6-128.4 130.5 18.3 27.1 27.4 61 89 A N E -c 23 0B 93 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.875 60.5 -8.1-114.3 141.9 20.4 29.3 25.1 62 90 A D S S- 0 0 54 -39,-2.4 2,-0.4 -2,-0.4 -1,-0.2 0.921 75.1-176.9 45.4 67.6 21.5 32.9 25.4 63 91 A L - 0 0 14 -3,-0.2 39,-2.1 1,-0.0 40,-0.2 -0.768 21.4-129.4 -97.9 138.3 19.5 34.0 28.4 64 92 A T > - 0 0 24 -2,-0.4 4,-2.2 37,-0.3 5,-0.2 -0.262 34.1-101.6 -73.2 168.1 19.4 37.5 29.8 65 93 A R H > S+ 0 0 103 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.892 126.3 52.2 -59.5 -37.3 20.1 38.1 33.5 66 94 A E H > S+ 0 0 110 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.905 109.1 48.2 -65.0 -42.7 16.3 38.5 33.9 67 95 A E H > S+ 0 0 81 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.838 108.1 54.8 -69.0 -33.0 15.5 35.3 32.1 68 96 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.956 111.1 44.2 -64.7 -48.9 18.0 33.3 34.2 69 97 A V H X S+ 0 0 13 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.899 114.7 49.6 -61.9 -41.2 16.5 34.4 37.5 70 98 A E H X S+ 0 0 109 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.911 111.7 48.6 -64.3 -43.5 13.0 33.8 36.1 71 99 A L H X S+ 0 0 31 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.937 113.1 46.2 -61.9 -49.8 13.9 30.3 34.9 72 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.892 113.1 50.1 -61.0 -42.7 15.5 29.3 38.2 73 101 A R H X S+ 0 0 117 -4,-2.3 4,-1.0 -5,-0.2 -2,-0.2 0.959 113.1 45.8 -61.2 -50.7 12.6 30.7 40.2 74 102 A D H >< S+ 0 0 91 -4,-2.6 3,-0.6 1,-0.2 4,-0.4 0.904 113.1 49.7 -59.6 -43.7 10.1 28.8 38.1 75 103 A V H >< S+ 0 0 2 -4,-2.8 3,-1.5 1,-0.2 -1,-0.2 0.911 108.4 52.5 -63.2 -41.7 12.1 25.6 38.2 76 104 A S H 3< S+ 0 0 7 -4,-2.4 -1,-0.2 1,-0.3 46,-0.2 0.702 105.1 58.4 -67.0 -18.4 12.4 25.8 42.0 77 105 A K T << S+ 0 0 153 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.506 86.4 100.8 -88.3 -7.3 8.6 26.2 42.1 78 106 A E S < S- 0 0 55 -3,-1.5 2,-0.9 -4,-0.4 44,-0.2 -0.295 86.4-103.6 -73.1 163.7 8.1 22.9 40.4 79 107 A D + 0 0 113 1,-0.1 3,-0.4 42,-0.1 -1,-0.1 -0.813 39.7 174.2 -92.4 106.2 7.1 19.8 42.4 80 108 A H > + 0 0 0 -2,-0.9 3,-2.2 1,-0.2 -1,-0.1 0.147 40.0 120.1 -96.7 18.3 10.3 17.7 42.6 81 109 A S T 3 S+ 0 0 60 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.843 78.5 42.3 -51.2 -40.9 8.7 15.1 44.9 82 110 A K T 3 S+ 0 0 133 -3,-0.4 -67,-2.3 -69,-0.1 2,-0.4 0.289 99.9 94.1 -91.7 10.9 9.2 12.2 42.5 83 111 A R E < -b 15 0B 27 -3,-2.2 -67,-0.2 39,-0.2 -66,-0.2 -0.860 62.2-152.0-108.8 139.0 12.8 13.4 41.6 84 112 A S E S- 0 0 0 -69,-2.5 2,-0.3 -2,-0.4 -67,-0.2 0.805 72.9 -17.6 -75.0 -32.8 16.0 12.1 43.3 85 113 A S E -b 17 0B 0 -69,-2.0 -67,-0.6 -70,-0.2 2,-0.3 -0.866 58.3-117.0-156.9-172.5 18.1 15.2 42.7 86 114 A F E -bd 18 128B 0 41,-1.8 43,-3.1 -2,-0.3 2,-0.4 -0.996 19.7-169.3-143.6 137.1 18.5 18.5 40.7 87 115 A V E -bd 19 129B 0 -69,-2.2 -67,-2.8 -2,-0.3 2,-0.4 -0.995 4.2-178.3-131.6 134.3 21.3 19.5 38.4 88 116 A C E -bd 20 130B 0 41,-2.6 43,-2.9 -2,-0.4 2,-0.5 -0.993 7.1-165.0-132.5 125.2 22.0 22.9 36.9 89 117 A V E -bd 21 131B 0 -69,-3.3 -67,-3.0 -2,-0.4 2,-0.5 -0.947 3.3-163.3-113.6 127.6 24.9 23.6 34.5 90 118 A L E -bd 22 132B 2 41,-3.0 43,-2.9 -2,-0.5 2,-0.5 -0.945 8.4-179.8-115.2 121.1 26.0 27.2 33.8 91 119 A L E +bd 23 133B 0 -69,-2.7 -67,-2.6 -2,-0.5 2,-0.3 -0.954 39.3 90.1-119.9 108.7 28.1 27.9 30.7 92 120 A S S S- 0 0 4 41,-2.0 43,-0.3 -2,-0.5 2,-0.1 -0.969 77.2 -60.6-174.1-175.6 29.0 31.6 30.4 93 121 A H + 0 0 39 -2,-0.3 7,-2.4 7,-0.3 2,-0.3 -0.440 63.5 160.4 -77.1 163.4 31.4 34.5 31.2 94 122 A G E -G 99 0C 11 5,-0.2 43,-0.3 -2,-0.1 2,-0.3 -0.991 33.8-146.2-171.5 176.3 31.8 35.1 34.9 95 123 A E E > -G 98 0C 106 3,-1.5 3,-2.8 -2,-0.3 42,-0.2 -0.850 62.3 -48.8-143.1 175.6 33.7 36.6 37.8 96 124 A E T 3 S- 0 0 87 40,-0.3 40,-0.1 1,-0.3 3,-0.1 -0.326 130.5 -3.7 -55.9 121.6 34.1 35.4 41.4 97 125 A G T 3 S+ 0 0 31 1,-0.2 11,-2.4 -2,-0.1 12,-0.5 0.498 119.1 100.5 73.6 6.9 30.6 34.6 42.6 98 126 A I E < -GH 95 107C 35 -3,-2.8 -3,-1.5 9,-0.2 2,-0.4 -0.960 48.2-169.3-131.9 143.5 29.0 35.8 39.4 99 127 A I E -GH 94 106C 2 7,-2.4 7,-1.9 -2,-0.4 2,-0.4 -0.980 29.3-124.3-124.1 137.0 27.6 34.2 36.2 100 128 A F E - 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