==== 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 27-JAN-06 2CDR . COMPND 2 MOLECULE: CASPASE-3 SUBUNIT P17; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.GANESAN,S.JELAKOVIC,A.J.CAMPBELL,Z.Z.LI,J.L.ASGIAN,J.C.POW . 253 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13288.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 13.4 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 . 26 10.3 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 21.3 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 1 1 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 0 173 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-170.0 12.9 -5.6 59.0 2 30 A G - 0 0 61 1,-0.2 2,-0.0 0, 0.0 0, 0.0 0.014 360.0 -51.1 -69.1-179.7 16.6 -5.8 59.1 3 31 A I - 0 0 165 1,-0.1 2,-0.5 2,-0.0 -1,-0.2 -0.280 53.6-156.9 -56.7 130.6 19.0 -3.0 60.0 4 32 A S + 0 0 107 1,-0.1 -1,-0.1 -3,-0.1 0, 0.0 -0.963 16.5 174.9-115.0 124.5 18.4 0.3 58.1 5 33 A L - 0 0 123 -2,-0.5 -1,-0.1 3,-0.0 -2,-0.0 0.830 17.9-157.2 -98.8 -39.7 21.2 2.8 57.7 6 34 A D + 0 0 100 1,-0.1 4,-0.1 3,-0.0 -2,-0.0 0.939 40.7 141.8 60.9 48.7 19.9 5.5 55.4 7 35 A N + 0 0 94 238,-0.1 239,-2.9 2,-0.1 2,-0.4 0.528 59.3 52.7 -96.7 -7.7 23.4 6.7 54.3 8 36 A S B S-a 246 0A 54 237,-0.3 239,-0.2 239,-0.0 -1,-0.1 -0.968 92.1 -99.2-130.9 146.3 22.4 7.4 50.7 9 37 A Y - 0 0 9 237,-2.7 2,-0.8 -2,-0.4 239,-0.3 -0.268 42.0-105.9 -60.0 145.4 19.6 9.5 49.1 10 38 A K + 0 0 108 1,-0.2 3,-0.2 74,-0.1 -1,-0.1 -0.650 47.5 167.5 -74.0 109.3 16.5 7.6 48.0 11 39 A M + 0 0 8 -2,-0.8 -1,-0.2 1,-0.1 73,-0.1 0.105 51.5 87.9-113.0 21.1 16.9 7.7 44.2 12 40 A D + 0 0 77 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.021 52.9 131.5-108.1 26.7 14.3 5.2 43.3 13 41 A Y S S- 0 0 76 -3,-0.2 71,-0.2 2,-0.2 69,-0.1 -0.277 79.3 -95.3 -68.1 166.1 11.3 7.6 43.1 14 42 A P S S+ 0 0 105 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.848 112.6 34.5 -52.9 -35.7 9.2 7.3 39.9 15 43 A E E -b 83 0B 73 67,-2.5 69,-2.6 1,-0.1 -2,-0.2 -0.948 67.9-144.9-123.7 142.6 11.3 10.0 38.3 16 44 A M E - 0 0 18 38,-0.7 69,-1.8 -2,-0.4 2,-0.2 0.865 60.3-118.6 -69.2 -34.1 15.0 10.9 38.7 17 45 A G E -b 85 0B 2 37,-0.4 39,-2.7 67,-0.2 -1,-0.3 -0.679 36.2 -40.6 125.2-179.6 13.9 14.5 38.3 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.4 -2,-0.2 2,-0.4 -0.500 33.6-161.6 -85.0 152.3 14.4 17.6 36.1 19 47 A C E -bc 87 57B 0 37,-2.4 39,-2.3 67,-0.2 2,-0.6 -0.867 13.7-166.1-132.7 94.6 17.7 18.7 34.6 20 48 A I E -bc 88 58B 1 67,-2.7 69,-3.3 -2,-0.4 2,-0.6 -0.757 1.6-166.9 -87.8 120.4 17.4 22.3 33.6 21 49 A I E -bc 89 59B 0 37,-2.8 39,-2.4 -2,-0.6 2,-0.7 -0.936 5.8-166.5-111.8 116.2 20.1 23.5 31.2 22 50 A I E -bc 90 60B 2 67,-2.9 69,-2.6 -2,-0.6 2,-0.7 -0.903 9.6-172.3-103.0 110.8 20.5 27.2 30.7 23 51 A N E -bc 91 61B 2 37,-3.4 39,-2.1 -2,-0.7 2,-0.8 -0.838 4.5-175.6-109.0 96.0 22.8 27.7 27.7 24 52 A N + 0 0 0 67,-2.6 3,-0.1 -2,-0.7 37,-0.1 -0.806 23.3 145.0 -97.0 107.4 23.7 31.4 27.1 25 53 A K + 0 0 57 -2,-0.8 11,-2.0 1,-0.2 2,-0.5 0.786 61.6 48.6-104.8 -43.1 25.8 31.7 24.0 26 54 A N - 0 0 78 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.900 66.9-166.0-109.6 129.1 24.7 35.1 22.5 27 55 A F - 0 0 22 -2,-0.5 76,-0.1 6,-0.3 75,-0.1 -0.820 33.1 -90.8-114.0 150.4 24.5 38.2 24.6 28 56 A H >>> - 0 0 86 74,-2.4 3,-2.0 -2,-0.3 4,-0.8 -0.286 31.4-126.7 -57.4 136.9 22.9 41.6 23.9 29 57 A K G >45S+ 0 0 200 1,-0.3 3,-0.9 2,-0.2 -1,-0.1 0.838 107.5 69.4 -53.0 -34.1 25.3 44.0 22.2 30 58 A S G 345S+ 0 0 108 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.755 95.6 52.6 -56.9 -28.9 24.4 46.5 24.9 31 59 A T G <45S- 0 0 46 -3,-2.0 -1,-0.3 71,-0.3 -2,-0.2 0.756 98.6-136.3 -80.8 -25.6 26.2 44.4 27.5 32 60 A G T <<5 + 0 0 65 -3,-0.9 2,-0.3 -4,-0.8 -3,-0.1 0.594 54.3 146.3 78.7 9.0 29.4 44.3 25.5 33 61 A M < - 0 0 38 -5,-0.6 -6,-0.3 69,-0.2 -1,-0.3 -0.595 44.9-128.0 -81.4 140.1 29.7 40.6 26.3 34 62 A T - 0 0 95 -2,-0.3 2,-0.1 1,-0.1 59,-0.1 -0.444 28.8 -93.8 -85.5 160.8 31.2 38.3 23.6 35 63 A S - 0 0 63 -2,-0.1 2,-0.9 -9,-0.1 -9,-0.2 -0.387 30.6-127.7 -71.2 151.3 29.6 35.1 22.3 36 64 A R > - 0 0 4 -11,-2.0 3,-2.0 -2,-0.1 4,-0.3 -0.637 26.8-160.7-103.8 75.8 30.6 31.8 24.0 37 65 A S T 3 S+ 0 0 37 -2,-0.9 149,-0.1 1,-0.2 147,-0.1 -0.277 74.6 28.7 -56.6 134.8 31.6 29.7 21.1 38 66 A G T >> S+ 0 0 13 146,-0.1 4,-1.2 147,-0.1 3,-0.6 0.193 85.1 108.2 99.6 -15.8 31.6 26.0 21.9 39 67 A T H <> S+ 0 0 0 -3,-2.0 4,-2.6 1,-0.2 5,-0.2 0.816 71.9 61.8 -65.8 -28.7 28.8 26.2 24.6 40 68 A D H 3> S+ 0 0 67 -4,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.856 100.1 55.1 -64.9 -32.9 26.3 24.5 22.3 41 69 A V H <> S+ 0 0 64 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.904 109.1 48.2 -64.0 -40.7 28.6 21.4 22.3 42 70 A D H X S+ 0 0 0 -4,-1.2 4,-2.7 2,-0.2 -2,-0.2 0.932 110.3 50.5 -63.8 -47.8 28.4 21.5 26.1 43 71 A A H X S+ 0 0 8 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.901 113.3 45.3 -59.0 -42.9 24.6 21.8 26.1 44 72 A A H X S+ 0 0 61 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.913 112.1 51.1 -67.2 -43.6 24.2 18.9 23.7 45 73 A N H X S+ 0 0 48 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.923 112.1 47.8 -59.6 -44.8 26.7 16.7 25.6 46 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.896 108.6 54.0 -63.7 -41.5 24.8 17.4 28.9 47 75 A R H X S+ 0 0 156 -4,-2.1 4,-1.5 -5,-0.2 -1,-0.2 0.928 113.9 41.6 -59.9 -45.9 21.5 16.6 27.3 48 76 A E H X S+ 0 0 78 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.920 114.9 51.0 -67.6 -45.4 22.7 13.2 26.2 49 77 A T H X S+ 0 0 4 -4,-2.7 4,-0.5 -5,-0.2 -2,-0.2 0.947 116.4 38.7 -59.1 -52.0 24.6 12.5 29.4 50 78 A F H <>S+ 0 0 2 -4,-2.8 5,-2.5 1,-0.2 3,-0.4 0.772 109.1 62.7 -73.0 -23.9 21.6 13.3 31.7 51 79 A R H ><5S+ 0 0 126 -4,-1.5 3,-1.7 -5,-0.3 -1,-0.2 0.933 103.0 50.6 -62.6 -44.3 19.2 11.7 29.3 52 80 A N H 3<5S+ 0 0 69 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.668 104.5 56.8 -68.3 -16.1 21.0 8.4 29.9 53 81 A L T 3<5S- 0 0 26 -4,-0.5 -1,-0.3 -3,-0.4 -2,-0.2 0.357 122.0-110.9 -93.5 3.3 20.7 8.9 33.6 54 82 A K T < 5 + 0 0 156 -3,-1.7 -38,-0.7 1,-0.2 -37,-0.4 0.725 65.9 150.3 74.2 27.6 16.9 9.1 33.1 55 83 A Y < - 0 0 12 -5,-2.5 2,-1.2 -39,-0.2 -1,-0.2 -0.600 55.1-117.1 -88.0 151.6 16.6 12.8 33.9 56 84 A E E -c 18 0B 77 -39,-2.7 -37,-2.4 -2,-0.2 2,-0.4 -0.775 40.2-156.5 -87.0 96.7 13.9 15.0 32.3 57 85 A V E -c 19 0B 31 -2,-1.2 2,-0.5 -39,-0.2 -37,-0.2 -0.657 17.0-179.2 -85.0 129.0 16.2 17.4 30.4 58 86 A R E -c 20 0B 75 -39,-2.3 -37,-2.8 -2,-0.4 2,-0.3 -0.990 10.0-160.5-127.2 121.3 14.9 20.8 29.5 59 87 A N E -c 21 0B 53 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.791 8.7-174.9-105.7 146.5 17.2 23.2 27.6 60 88 A K E -c 22 0B 103 -39,-2.4 -37,-3.4 -2,-0.3 2,-0.4 -0.998 10.7-154.0-137.5 132.6 16.9 27.0 27.3 61 89 A N E -c 23 0B 88 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.864 64.0 -5.4-112.9 145.7 19.1 29.1 25.1 62 90 A D S S- 0 0 52 -39,-2.1 2,-0.3 -2,-0.4 -1,-0.2 0.890 76.2-179.5 42.4 66.5 20.0 32.8 25.4 63 91 A L - 0 0 16 -3,-0.2 39,-2.0 1,-0.1 40,-0.2 -0.754 23.1-128.1 -97.6 141.0 17.8 33.8 28.4 64 92 A T > - 0 0 23 -2,-0.3 4,-2.2 37,-0.3 5,-0.2 -0.262 34.7-100.1 -75.0 170.4 17.7 37.3 29.8 65 93 A R H > S+ 0 0 101 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.869 126.3 51.7 -61.5 -34.5 18.2 37.9 33.5 66 94 A E H > S+ 0 0 106 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.923 109.5 47.9 -67.5 -44.6 14.4 38.2 33.8 67 95 A E H > S+ 0 0 80 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.842 108.7 55.1 -65.6 -34.1 13.8 34.9 32.0 68 96 A I H X S+ 0 0 1 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.961 111.4 43.6 -63.1 -50.7 16.3 33.1 34.1 69 97 A V H X S+ 0 0 12 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.906 115.1 49.0 -61.4 -43.1 14.6 34.1 37.3 70 98 A E H X S+ 0 0 102 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.910 111.7 49.7 -63.4 -42.8 11.1 33.4 35.9 71 99 A L H X S+ 0 0 26 -4,-2.7 4,-2.7 2,-0.2 5,-0.2 0.948 113.8 44.6 -60.5 -50.6 12.3 30.0 34.7 72 100 A M H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.906 114.0 49.9 -62.1 -43.6 13.8 29.1 38.1 73 101 A R H X S+ 0 0 90 -4,-2.8 4,-1.0 -5,-0.2 -2,-0.2 0.958 113.0 46.5 -60.2 -50.9 10.8 30.4 39.9 74 102 A D H >< S+ 0 0 84 -4,-2.8 3,-0.8 1,-0.2 4,-0.3 0.925 113.2 48.4 -57.1 -49.3 8.4 28.4 37.7 75 103 A V H >< S+ 0 0 2 -4,-2.7 3,-1.4 1,-0.3 -1,-0.2 0.893 108.5 54.2 -59.8 -40.8 10.4 25.2 38.0 76 104 A S H 3< S+ 0 0 10 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.705 104.8 56.1 -67.6 -19.4 10.6 25.5 41.8 77 105 A K T << S+ 0 0 151 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.455 85.6 102.5 -92.8 -1.0 6.8 25.8 42.0 78 106 A E S < S- 0 0 52 -3,-1.4 2,-0.9 -4,-0.3 44,-0.2 -0.358 87.4-100.0 -75.3 161.9 6.3 22.5 40.2 79 107 A D + 0 0 113 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.771 41.5 174.9 -87.5 107.4 5.3 19.4 42.2 80 108 A H > + 0 0 0 -2,-0.9 3,-2.2 1,-0.2 -1,-0.1 0.188 40.6 118.8 -96.7 15.4 8.5 17.4 42.6 81 109 A S T 3 S+ 0 0 56 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.822 79.3 41.1 -50.2 -39.8 7.0 14.8 44.9 82 110 A K T 3 S+ 0 0 127 -3,-0.3 -67,-2.5 -69,-0.1 2,-0.4 0.268 99.3 94.4 -95.4 11.9 7.6 11.9 42.6 83 111 A R E < -b 15 0B 24 -3,-2.2 -67,-0.2 39,-0.2 -66,-0.2 -0.862 62.8-150.9-107.9 139.6 11.1 13.1 41.6 84 112 A S E S- 0 0 0 -69,-2.6 2,-0.3 -2,-0.4 -67,-0.2 0.797 72.2 -17.1 -76.2 -31.5 14.3 11.9 43.3 85 113 A S E -b 17 0B 0 -69,-1.8 -67,-0.6 -70,-0.2 2,-0.3 -0.867 58.4-117.0-157.3-172.9 16.4 15.0 42.8 86 114 A F E -bd 18 128B 0 41,-1.9 43,-3.1 -2,-0.3 2,-0.4 -0.993 20.5-169.7-143.7 135.0 16.8 18.3 40.9 87 115 A V E -bd 19 129B 0 -69,-2.4 -67,-2.7 -2,-0.3 2,-0.4 -0.985 4.7-179.0-129.5 135.9 19.6 19.4 38.6 88 116 A C E -bd 20 130B 0 41,-2.7 43,-2.7 -2,-0.4 2,-0.5 -0.989 7.5-164.6-134.6 124.7 20.4 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 -0.944 4.4-162.9-112.1 126.8 23.3 23.4 34.7 90 118 A L E -bd 22 132B 2 41,-3.0 43,-2.7 -2,-0.5 2,-0.5 -0.946 8.5-179.7-112.8 119.8 24.3 27.0 34.1 91 119 A L E +bd 23 133B 1 -69,-2.6 -67,-2.6 -2,-0.5 2,-0.3 -0.946 38.4 90.2-120.1 108.2 26.5 27.8 31.1 92 120 A S S S- 0 0 4 41,-2.0 43,-0.2 -2,-0.5 2,-0.2 -0.967 77.5 -61.4-173.2-175.9 27.4 31.5 30.7 93 121 A H + 0 0 34 7,-0.3 7,-2.4 -2,-0.3 2,-0.3 -0.513 65.0 152.7 -78.6 158.6 29.7 34.3 31.5 94 122 A G E -G 99 0C 9 5,-0.2 43,-0.3 -2,-0.2 2,-0.3 -0.988 35.9-144.4-172.3 177.0 30.0 35.0 35.2 95 123 A E E > -G 98 0C 113 3,-1.4 3,-2.5 -2,-0.3 41,-0.1 -0.823 63.3 -44.4-142.6 178.5 31.9 36.3 38.2 96 124 A E T 3 S- 0 0 84 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.310 130.0 -5.7 -55.3 121.0 32.1 35.1 41.8 97 125 A G T 3 S+ 0 0 31 1,-0.2 11,-2.6 -2,-0.1 12,-0.5 0.507 118.4 98.3 73.2 6.5 28.5 34.4 42.9 98 126 A I E < -GH 95 107C 39 -3,-2.5 -3,-1.4 37,-0.2 2,-0.4 -0.970 48.5-169.3-131.7 142.9 27.0 35.8 39.6 99 127 A I E -GH 94 106C 2 7,-2.4 7,-2.3 -2,-0.4 2,-0.5 -0.978 27.3-124.1-125.1 138.8 25.8 34.2 36.4 100 128 A F E - 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