==== 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 2CNN . 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 . 252 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13333.0 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 . 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 . 27 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 9.5 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 0 172 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-172.2 13.7 -5.8 58.5 2 30 A G - 0 0 63 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.028 360.0 -44.5 -76.4-176.4 17.5 -5.9 58.9 3 31 A I - 0 0 161 1,-0.1 2,-0.5 2,-0.0 -1,-0.2 -0.248 58.9-152.9 -52.9 126.4 20.0 -3.1 59.8 4 32 A S - 0 0 91 -3,-0.1 2,-0.4 2,-0.0 -1,-0.1 -0.924 12.4-174.4-110.7 121.9 19.1 0.1 57.9 5 33 A L - 0 0 127 -2,-0.5 2,-0.3 1,-0.0 3,-0.2 -0.928 14.2-159.4-114.5 137.8 21.8 2.6 57.2 6 34 A D + 0 0 106 -2,-0.4 4,-0.1 1,-0.2 -2,-0.0 -0.510 48.1 126.7-113.7 62.3 21.1 6.0 55.5 7 35 A N + 0 0 98 -2,-0.3 238,-3.2 237,-0.1 2,-0.4 0.581 66.1 51.4 -93.4 -11.1 24.5 6.8 54.2 8 36 A S B S-a 245 0A 56 236,-0.3 238,-0.2 -3,-0.2 -1,-0.1 -0.965 90.4-102.0-129.9 145.7 23.3 7.4 50.6 9 37 A Y - 0 0 10 236,-2.6 2,-0.7 -2,-0.4 238,-0.3 -0.277 41.4-105.9 -60.8 144.5 20.6 9.6 49.1 10 38 A K + 0 0 107 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.644 47.8 167.5 -73.2 112.5 17.4 7.8 48.0 11 39 A M + 0 0 8 -2,-0.7 -1,-0.1 1,-0.1 73,-0.1 0.102 50.7 87.7-117.0 22.1 17.8 7.8 44.2 12 40 A D + 0 0 79 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.035 52.5 131.9-108.6 25.4 15.1 5.4 43.3 13 41 A Y S S- 0 0 74 2,-0.2 71,-0.2 -3,-0.2 69,-0.1 -0.281 79.6 -94.4 -66.6 165.1 12.2 7.8 43.1 14 42 A P S S+ 0 0 107 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.838 112.9 33.7 -50.7 -36.1 10.1 7.5 39.9 15 43 A E E -b 83 0B 73 67,-2.4 69,-2.5 1,-0.1 -2,-0.2 -0.938 67.8-144.4-124.3 145.4 12.2 10.2 38.3 16 44 A M E - 0 0 19 38,-0.8 69,-1.7 -2,-0.3 2,-0.2 0.870 60.3-118.1 -72.0 -35.2 15.8 11.1 38.7 17 45 A G E -b 85 0B 2 37,-0.4 39,-2.9 67,-0.2 -1,-0.3 -0.731 36.6 -40.3 128.1-177.0 14.9 14.7 38.3 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.2 -2,-0.2 2,-0.4 -0.534 32.9-161.4 -87.6 151.8 15.4 17.7 36.1 19 47 A C E -bc 87 57B 0 37,-2.4 39,-2.4 -2,-0.2 2,-0.6 -0.890 13.6-165.9-131.7 97.2 18.6 18.8 34.5 20 48 A I E -bc 88 58B 2 67,-2.8 69,-3.4 -2,-0.4 2,-0.6 -0.782 1.3-165.4 -89.6 121.5 18.3 22.5 33.5 21 49 A I E -bc 89 59B 0 37,-3.0 39,-2.7 -2,-0.6 2,-0.8 -0.932 5.5-165.7-110.2 116.2 21.0 23.6 31.1 22 50 A I E -bc 90 60B 0 67,-3.0 69,-2.6 -2,-0.6 2,-0.7 -0.892 10.3-173.8-102.7 108.7 21.4 27.4 30.6 23 51 A N E -bc 91 61B 2 37,-3.4 39,-2.2 -2,-0.8 2,-0.8 -0.853 4.8-177.9-107.7 98.0 23.6 27.8 27.6 24 52 A N + 0 0 0 67,-2.4 3,-0.1 -2,-0.7 12,-0.1 -0.850 21.7 145.5-101.1 107.4 24.5 31.4 27.0 25 53 A K + 0 0 59 -2,-0.8 11,-2.1 1,-0.2 2,-0.5 0.793 61.0 49.1-104.7 -44.8 26.6 31.8 23.8 26 54 A N - 0 0 78 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.888 67.4-164.2-106.9 128.1 25.6 35.1 22.3 27 55 A F - 0 0 15 -2,-0.5 76,-0.1 6,-0.4 75,-0.1 -0.780 35.1 -87.0-110.4 153.4 25.5 38.3 24.4 28 56 A H >> - 0 0 82 74,-2.3 3,-2.2 -2,-0.3 4,-0.9 -0.312 33.3-128.5 -57.2 134.8 23.8 41.6 23.6 29 57 A K G >4 S+ 0 0 195 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.865 106.8 69.1 -51.6 -39.1 26.1 43.9 21.6 30 58 A S G 34 S+ 0 0 111 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.736 100.3 47.1 -53.8 -25.5 25.4 46.6 24.2 31 59 A T G <4 S- 0 0 49 -3,-2.2 -1,-0.3 71,-0.2 -2,-0.2 0.693 96.3-142.9 -89.6 -22.3 27.4 44.5 26.8 32 60 A G << + 0 0 62 -3,-1.1 -3,-0.1 -4,-0.9 -2,-0.1 0.452 44.5 154.1 74.4 -2.2 30.3 43.9 24.4 33 61 A M - 0 0 44 -5,-0.5 -6,-0.4 69,-0.1 -1,-0.3 -0.380 45.2-116.1 -63.0 134.3 30.7 40.4 25.9 34 62 A T - 0 0 94 -3,-0.1 -1,-0.1 1,-0.1 2,-0.1 -0.390 29.5 -99.4 -74.0 147.2 32.2 38.0 23.4 35 63 A S - 0 0 55 1,-0.1 2,-1.4 -2,-0.1 -9,-0.2 -0.378 33.4-123.5 -64.0 141.0 30.4 35.0 22.0 36 64 A R > - 0 0 3 -11,-2.1 3,-1.9 -12,-0.1 4,-0.2 -0.588 29.4-156.6 -92.1 77.5 31.4 31.8 23.8 37 65 A S T 3 S+ 0 0 43 -2,-1.4 146,-0.1 1,-0.3 148,-0.1 -0.220 74.8 24.5 -54.4 135.2 32.5 29.6 20.9 38 66 A G T 3> S+ 0 0 14 144,-0.2 4,-1.3 145,-0.1 3,-0.4 0.300 85.1 112.2 92.7 -9.0 32.3 25.9 21.7 39 67 A T H <> S+ 0 0 0 -3,-1.9 4,-2.7 1,-0.2 5,-0.2 0.807 71.0 61.4 -68.3 -27.2 29.6 26.2 24.3 40 68 A D H > S+ 0 0 70 -4,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.873 100.7 54.6 -65.1 -34.8 27.1 24.4 22.1 41 69 A V H > S+ 0 0 66 -3,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.922 109.9 47.0 -62.5 -43.6 29.5 21.4 22.1 42 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.8 2,-0.2 -2,-0.2 0.930 111.4 50.8 -62.8 -46.6 29.3 21.5 26.0 43 71 A A H X S+ 0 0 9 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.903 113.3 45.0 -59.5 -42.8 25.5 21.9 25.9 44 72 A A H X S+ 0 0 61 -4,-2.5 4,-2.3 2,-0.2 5,-0.2 0.910 112.4 51.0 -67.6 -43.3 25.1 18.9 23.6 45 73 A N H X S+ 0 0 60 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.927 112.5 47.1 -60.4 -45.3 27.6 16.7 25.6 46 74 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.899 109.4 53.7 -63.7 -41.8 25.7 17.5 28.8 47 75 A R H X S+ 0 0 150 -4,-2.1 4,-1.6 -5,-0.2 -1,-0.2 0.936 114.3 40.6 -59.0 -48.5 22.3 16.8 27.3 48 76 A E H X S+ 0 0 82 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.911 114.7 52.8 -67.2 -43.3 23.4 13.3 26.1 49 77 A T H < S+ 0 0 12 -4,-2.7 4,-0.4 -5,-0.2 -2,-0.2 0.935 115.6 38.2 -59.2 -49.9 25.3 12.6 29.3 50 78 A F H <>S+ 0 0 3 -4,-2.8 5,-2.6 1,-0.2 3,-0.4 0.764 109.2 62.9 -75.8 -22.9 22.5 13.4 31.6 51 79 A R H ><5S+ 0 0 130 -4,-1.6 3,-1.7 -5,-0.3 -1,-0.2 0.929 103.0 50.5 -63.6 -43.1 19.9 11.8 29.3 52 80 A N T 3<5S+ 0 0 81 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.656 105.1 56.3 -69.2 -15.4 21.8 8.5 29.8 53 81 A L T 3 5S- 0 0 27 -4,-0.4 -1,-0.3 -3,-0.4 -2,-0.2 0.342 121.7-111.4 -94.8 4.1 21.5 9.1 33.6 54 82 A K T < 5 + 0 0 158 -3,-1.7 -38,-0.8 1,-0.2 -37,-0.4 0.740 65.6 149.4 73.1 28.4 17.8 9.3 33.1 55 83 A Y < - 0 0 11 -5,-2.6 2,-1.1 -39,-0.2 -1,-0.2 -0.627 55.6-115.9 -89.2 152.1 17.4 13.0 33.9 56 84 A E E -c 18 0B 75 -39,-2.9 -37,-2.4 -2,-0.2 2,-0.4 -0.774 40.3-154.5 -86.2 98.4 14.7 15.1 32.3 57 85 A V E +c 19 0B 34 -2,-1.1 2,-0.4 -39,-0.2 -37,-0.2 -0.633 18.6 179.8 -84.1 131.3 16.9 17.5 30.4 58 86 A R E -c 20 0B 78 -39,-2.4 -37,-3.0 -2,-0.4 2,-0.4 -0.986 10.8-159.8-129.9 118.8 15.7 21.0 29.5 59 87 A N E -c 21 0B 55 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.799 6.9-172.4-102.3 142.6 18.0 23.3 27.5 60 88 A K E -c 22 0B 98 -39,-2.7 -37,-3.4 -2,-0.4 2,-0.4 -0.999 10.2-153.5-133.5 128.9 17.7 27.1 27.4 61 89 A N E -c 23 0B 88 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.836 62.4 -8.3-110.2 144.5 19.8 29.3 25.1 62 90 A D S S- 0 0 52 -39,-2.2 2,-0.4 -2,-0.4 -1,-0.2 0.891 75.9-177.0 42.5 66.2 20.9 32.9 25.4 63 91 A L - 0 0 15 -3,-0.2 39,-1.8 1,-0.1 40,-0.2 -0.741 21.8-129.0 -95.6 138.9 18.8 33.9 28.4 64 92 A T > - 0 0 25 -2,-0.4 4,-2.2 37,-0.3 5,-0.2 -0.254 34.8-100.8 -73.1 169.2 18.7 37.5 29.8 65 93 A R H > S+ 0 0 103 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.880 126.3 51.7 -60.7 -35.5 19.3 38.0 33.5 66 94 A E H > S+ 0 0 100 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.893 109.4 48.3 -68.0 -40.1 15.5 38.4 33.9 67 95 A E H > S+ 0 0 92 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.841 108.1 54.9 -70.0 -33.4 14.8 35.1 32.1 68 96 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.945 111.8 44.4 -63.9 -46.6 17.4 33.2 34.1 69 97 A V H X S+ 0 0 15 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.908 114.5 47.9 -64.6 -43.4 15.7 34.4 37.3 70 98 A E H X S+ 0 0 112 -4,-2.3 4,-2.8 2,-0.2 5,-0.2 0.903 111.7 51.4 -65.2 -40.1 12.1 33.7 36.0 71 99 A L H X S+ 0 0 31 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.949 112.5 44.4 -60.7 -50.5 13.2 30.2 34.8 72 100 A M H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.887 113.8 50.7 -62.3 -41.1 14.8 29.3 38.2 73 101 A R H X S+ 0 0 97 -4,-2.4 4,-1.2 2,-0.2 -2,-0.2 0.953 112.7 45.9 -62.3 -48.9 11.8 30.6 40.1 74 102 A D H < S+ 0 0 84 -4,-2.8 4,-0.5 1,-0.2 3,-0.4 0.914 113.3 49.3 -60.5 -45.2 9.3 28.7 37.9 75 103 A V H >< S+ 0 0 2 -4,-2.7 3,-1.1 1,-0.2 -1,-0.2 0.885 109.2 51.5 -63.1 -39.1 11.4 25.5 38.1 76 104 A S H 3< S+ 0 0 8 -4,-2.3 -1,-0.2 1,-0.2 46,-0.2 0.747 105.3 58.9 -69.7 -21.1 11.6 25.8 41.9 77 105 A K T 3< S+ 0 0 159 -4,-1.2 -1,-0.2 -3,-0.4 -2,-0.2 0.550 86.8 99.8 -83.3 -10.6 7.8 26.2 42.0 78 106 A E S < S- 0 0 56 -3,-1.1 2,-0.9 -4,-0.5 44,-0.2 -0.265 86.7-102.4 -71.8 164.2 7.2 22.8 40.3 79 107 A D + 0 0 114 1,-0.1 3,-0.4 42,-0.1 -1,-0.1 -0.806 39.6 174.3 -92.6 105.3 6.3 19.7 42.3 80 108 A H > + 0 0 0 -2,-0.9 3,-2.5 1,-0.2 -1,-0.1 0.209 39.8 120.4 -94.5 13.6 9.5 17.7 42.6 81 109 A S T 3 S+ 0 0 59 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.840 79.0 40.9 -45.8 -44.5 7.8 15.1 44.9 82 110 A K T 3 S+ 0 0 131 -3,-0.4 -67,-2.4 -69,-0.1 2,-0.4 0.286 99.8 95.0 -91.3 11.1 8.5 12.2 42.6 83 111 A R E < -b 15 0B 26 -3,-2.5 -67,-0.2 39,-0.2 -66,-0.1 -0.864 61.6-152.8-107.5 137.8 12.0 13.3 41.6 84 112 A S E S- 0 0 0 -69,-2.5 2,-0.3 -2,-0.4 -67,-0.2 0.783 71.9 -14.6 -75.9 -30.3 15.2 12.1 43.3 85 113 A S E -b 17 0B 0 -69,-1.7 -67,-0.6 -70,-0.2 2,-0.4 -0.897 58.3-118.0-158.0-176.5 17.3 15.2 42.7 86 114 A F E -bd 18 128B 0 41,-2.0 43,-3.2 -2,-0.3 2,-0.4 -0.999 20.1-171.5-140.3 136.6 17.8 18.4 40.9 87 115 A V E +bd 19 129B 0 -69,-2.2 -67,-2.8 -2,-0.4 2,-0.4 -0.994 4.4 179.9-131.7 135.0 20.6 19.5 38.5 88 116 A C E -bd 20 130B 0 41,-2.6 43,-2.7 -2,-0.4 2,-0.5 -0.996 8.2-164.2-134.1 127.4 21.3 22.9 37.0 89 117 A V E -bd 21 131B 0 -69,-3.4 -67,-3.0 -2,-0.4 2,-0.5 -0.961 4.1-161.4-115.4 126.5 24.2 23.6 34.7 90 118 A L E -bd 22 132B 1 41,-2.9 43,-2.9 -2,-0.5 2,-0.5 -0.937 8.6-178.7-111.3 121.0 25.3 27.1 34.0 91 119 A L E +bd 23 133B 0 -69,-2.6 -67,-2.4 -2,-0.5 2,-0.3 -0.944 39.4 87.3-120.0 107.5 27.4 27.8 30.9 92 120 A S S S- 0 0 2 41,-2.1 43,-0.2 -2,-0.5 2,-0.1 -0.963 77.8 -61.5-174.0-174.0 28.4 31.5 30.5 93 121 A H + 0 0 29 -2,-0.3 7,-2.4 7,-0.2 2,-0.3 -0.479 62.8 155.9 -80.8 163.5 30.8 34.3 31.4 94 122 A G E -G 99 0C 10 5,-0.2 43,-0.3 -2,-0.1 2,-0.3 -0.988 34.9-142.5-173.0 178.0 31.1 35.1 35.0 95 123 A E E > -G 98 0C 108 3,-1.4 3,-2.5 -2,-0.3 42,-0.1 -0.825 63.5 -46.2-142.3 177.4 33.0 36.4 38.0 96 124 A E T 3 S- 0 0 82 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.317 130.2 -4.5 -56.1 122.6 33.2 35.3 41.6 97 125 A G T 3 S+ 0 0 32 1,-0.2 11,-2.5 10,-0.1 12,-0.5 0.504 119.0 99.9 72.3 7.1 29.7 34.5 42.7 98 126 A I E < -GH 95 107C 36 -3,-2.5 -3,-1.4 9,-0.2 2,-0.4 -0.965 48.2-170.0-132.3 142.7 28.2 35.8 39.5 99 127 A I E -GH 94 106C 0 7,-2.4 7,-1.9 -2,-0.4 2,-0.4 -0.978 29.0-122.1-124.3 139.3 26.9 34.3 36.3 100 128 A F E - 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