==== 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 29-SEP-05 2C2M . COMPND 2 MOLECULE: CASPASE-3 SUBUNIT P17; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.GANESAN,S.JELAKOVIC,O.D.EKICI,Z.Z.LI,K.E.JAMES,J.L.ASGIAN, . 252 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13163.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 68.3 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 . 27 10.7 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 0 175 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-166.3 13.3 -5.7 58.9 2 30 A G - 0 0 59 1,-0.2 2,-0.1 0, 0.0 0, 0.0 0.049 360.0 -51.3 -69.6-176.0 17.1 -5.8 59.0 3 31 A I - 0 0 155 1,-0.0 2,-0.5 2,-0.0 -1,-0.2 -0.365 53.2-156.5 -61.7 130.3 19.5 -3.0 59.9 4 32 A S + 0 0 102 1,-0.1 -1,-0.0 -3,-0.1 0, 0.0 -0.952 14.5 178.2-112.5 125.0 18.9 0.2 58.0 5 33 A L - 0 0 122 -2,-0.5 -1,-0.1 3,-0.0 -2,-0.0 0.852 15.9-157.3 -96.4 -41.3 21.8 2.6 57.6 6 34 A D + 0 0 106 1,-0.1 4,-0.1 2,-0.0 -2,-0.0 0.931 40.1 141.4 63.5 48.5 20.6 5.5 55.5 7 35 A N + 0 0 93 237,-0.1 238,-2.8 2,-0.1 2,-0.3 0.525 59.2 51.0 -97.7 -7.1 24.0 6.7 54.2 8 36 A S B S-a 245 0A 50 236,-0.3 238,-0.2 238,-0.0 -1,-0.1 -0.971 91.4 -96.1-133.6 148.3 22.9 7.6 50.7 9 37 A Y - 0 0 10 236,-2.7 2,-0.8 -2,-0.3 238,-0.3 -0.250 42.9-106.3 -59.0 143.3 20.2 9.6 49.1 10 38 A K + 0 0 104 1,-0.2 3,-0.2 74,-0.1 -1,-0.1 -0.620 46.9 167.7 -72.0 110.3 17.0 7.8 48.0 11 39 A M + 0 0 9 -2,-0.8 -1,-0.2 1,-0.1 73,-0.1 0.139 51.6 87.9-113.7 20.1 17.4 7.8 44.2 12 40 A D + 0 0 79 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.002 52.5 130.4-107.2 28.3 14.7 5.3 43.4 13 41 A Y S S- 0 0 73 -3,-0.2 71,-0.2 2,-0.2 69,-0.1 -0.321 80.0 -95.0 -70.3 165.8 11.8 7.8 43.1 14 42 A P S S+ 0 0 105 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.849 112.6 34.7 -51.5 -37.3 9.7 7.4 39.9 15 43 A E E -b 83 0B 76 67,-2.5 69,-2.9 1,-0.1 -2,-0.2 -0.948 67.7-145.1-123.4 142.5 11.8 10.2 38.3 16 44 A M E - 0 0 18 38,-0.7 69,-1.6 -2,-0.4 2,-0.2 0.862 60.0-119.5 -68.7 -34.9 15.4 11.1 38.7 17 45 A G E -b 85 0B 1 37,-0.4 39,-3.1 67,-0.2 -1,-0.3 -0.721 36.5 -38.7 126.2-176.2 14.4 14.7 38.4 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.4 -2,-0.2 2,-0.4 -0.536 33.3-163.1 -87.7 151.6 15.0 17.7 36.2 19 47 A C E -bc 87 57B 0 37,-2.4 39,-2.3 -2,-0.2 2,-0.6 -0.873 14.1-166.1-132.5 95.6 18.2 18.8 34.6 20 48 A I E -bc 88 58B 1 67,-2.7 69,-3.0 -2,-0.4 2,-0.6 -0.770 1.0-164.2 -89.7 119.0 17.9 22.4 33.5 21 49 A I E -bc 89 59B 0 37,-2.8 39,-2.3 -2,-0.6 2,-0.8 -0.908 5.7-165.7-106.7 119.4 20.6 23.6 31.2 22 50 A I E -bc 90 60B 2 67,-3.0 69,-2.6 -2,-0.6 2,-0.8 -0.892 9.9-173.2-105.8 106.1 21.0 27.3 30.7 23 51 A N E -bc 91 61B 2 37,-3.3 39,-2.4 -2,-0.8 2,-0.8 -0.843 4.0-176.7-104.5 99.7 23.2 27.8 27.6 24 52 A N + 0 0 1 67,-2.5 3,-0.1 -2,-0.8 37,-0.1 -0.848 22.5 144.7-101.3 108.8 24.2 31.4 27.1 25 53 A K + 0 0 59 -2,-0.8 11,-1.9 1,-0.2 2,-0.5 0.783 61.0 49.0-107.3 -43.5 26.3 31.9 23.9 26 54 A N - 0 0 80 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.892 67.2-165.5-107.7 129.8 25.2 35.2 22.4 27 55 A F - 0 0 23 -2,-0.5 76,-0.1 6,-0.2 75,-0.1 -0.832 32.8 -91.3-114.8 151.7 25.1 38.4 24.6 28 56 A H >>> - 0 0 84 74,-2.3 3,-2.4 -2,-0.3 4,-0.7 -0.356 30.6-130.3 -60.4 132.5 23.5 41.8 23.9 29 57 A K G >45S+ 0 0 200 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.841 105.8 68.6 -50.6 -37.6 26.0 44.2 22.3 30 58 A S G 345S+ 0 0 110 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.712 95.7 54.5 -57.6 -22.2 25.0 46.7 24.9 31 59 A T G <45S- 0 0 45 -3,-2.4 -1,-0.3 71,-0.2 -2,-0.2 0.719 100.9-134.8 -84.6 -23.2 26.8 44.6 27.5 32 60 A G T <<5 + 0 0 65 -3,-1.3 2,-0.2 -4,-0.7 -3,-0.1 0.543 57.2 140.0 80.5 5.6 30.1 44.5 25.6 33 61 A M < - 0 0 40 -5,-0.6 -1,-0.3 69,-0.1 -6,-0.2 -0.546 46.3-132.2 -82.8 149.2 30.4 40.8 26.2 34 62 A T - 0 0 94 -2,-0.2 -1,-0.1 1,-0.1 -6,-0.1 -0.524 30.1 -88.5 -96.1 166.4 31.6 38.5 23.4 35 63 A S - 0 0 61 -2,-0.2 2,-1.0 -9,-0.1 -9,-0.2 -0.351 32.6-123.8 -73.1 155.0 30.0 35.2 22.3 36 64 A R > - 0 0 4 -11,-1.9 3,-1.9 -2,-0.1 4,-0.3 -0.681 28.6-155.5-103.2 79.5 31.0 31.9 23.9 37 65 A S T 3 S+ 0 0 52 -2,-1.0 148,-0.1 1,-0.3 146,-0.1 -0.231 75.8 22.9 -54.6 135.0 32.2 29.8 21.0 38 66 A G T >> S+ 0 0 12 145,-0.1 4,-1.1 146,-0.1 3,-0.7 0.319 84.9 113.5 90.8 -8.4 32.0 26.1 21.7 39 67 A T H <> + 0 0 0 -3,-1.9 4,-2.7 1,-0.2 5,-0.2 0.824 69.6 62.9 -67.0 -29.3 29.3 26.3 24.4 40 68 A D H 3> S+ 0 0 66 -4,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.829 99.4 55.4 -63.6 -29.9 26.8 24.5 22.2 41 69 A V H <> S+ 0 0 65 -3,-0.7 4,-2.1 2,-0.2 -1,-0.2 0.897 108.8 47.3 -67.8 -40.2 29.1 21.5 22.3 42 70 A D H X S+ 0 0 0 -4,-1.1 4,-2.7 2,-0.2 -2,-0.2 0.942 111.2 50.7 -64.3 -49.0 28.9 21.6 26.1 43 71 A A H X S+ 0 0 8 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.902 113.5 44.7 -56.5 -44.8 25.1 21.9 26.1 44 72 A A H X S+ 0 0 62 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.878 112.1 52.0 -68.4 -38.4 24.7 19.0 23.7 45 73 A N H X S+ 0 0 35 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.912 111.2 48.2 -64.1 -42.1 27.2 16.9 25.6 46 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 5,-0.3 0.920 108.5 53.1 -64.4 -46.1 25.3 17.6 28.9 47 75 A R H X S+ 0 0 157 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.924 113.7 42.7 -56.8 -47.1 21.9 16.7 27.4 48 76 A E H X S+ 0 0 78 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.913 114.9 50.6 -66.8 -42.8 23.1 13.3 26.1 49 77 A T H < S+ 0 0 3 -4,-2.4 4,-0.3 1,-0.2 -2,-0.2 0.947 116.3 38.4 -61.0 -52.1 25.0 12.6 29.4 50 78 A F H <>S+ 0 0 4 -4,-2.9 5,-2.6 1,-0.2 3,-0.3 0.703 109.0 64.3 -74.6 -18.1 22.1 13.4 31.7 51 79 A R H ><5S+ 0 0 127 -4,-1.3 3,-1.6 -5,-0.3 -1,-0.2 0.925 102.5 48.9 -67.3 -43.8 19.6 11.8 29.3 52 80 A N T 3<5S+ 0 0 78 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.583 105.1 58.3 -72.1 -9.8 21.4 8.5 29.9 53 81 A L T 3 5S- 0 0 25 -4,-0.3 -1,-0.3 -3,-0.3 -2,-0.2 0.315 121.1-111.9 -97.9 4.5 21.2 9.1 33.6 54 82 A K T < 5 + 0 0 155 -3,-1.6 -38,-0.7 1,-0.2 -37,-0.4 0.711 65.2 150.5 73.0 25.5 17.4 9.3 33.2 55 83 A Y < - 0 0 12 -5,-2.6 2,-1.2 -39,-0.2 -1,-0.2 -0.594 55.2-117.0 -86.9 150.5 17.0 13.0 33.9 56 84 A E E -c 18 0B 76 -39,-3.1 -37,-2.4 -2,-0.2 2,-0.4 -0.756 40.2-156.4 -84.9 98.2 14.3 15.1 32.4 57 85 A V E -c 19 0B 32 -2,-1.2 2,-0.5 -39,-0.2 -37,-0.2 -0.669 17.0-179.3 -85.7 128.4 16.6 17.5 30.5 58 86 A R E -c 20 0B 78 -39,-2.3 -37,-2.8 -2,-0.4 2,-0.3 -0.991 10.8-159.1-126.1 121.4 15.3 21.0 29.6 59 87 A N E -c 21 0B 57 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.778 9.4-175.0-104.5 147.8 17.5 23.3 27.6 60 88 A K E -c 22 0B 102 -39,-2.3 -37,-3.3 -2,-0.3 2,-0.4 -0.998 10.4-153.4-138.9 133.5 17.3 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 -0.872 63.6 -7.3-113.7 144.3 19.5 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 0.911 75.6-178.0 42.2 70.9 20.5 32.9 25.5 63 91 A L - 0 0 15 -3,-0.2 39,-2.2 1,-0.0 40,-0.2 -0.788 22.2-128.6-100.6 141.4 18.4 34.0 28.4 64 92 A T > - 0 0 23 -2,-0.4 4,-2.1 37,-0.3 5,-0.2 -0.266 35.3 -99.9 -75.4 170.9 18.3 37.5 29.9 65 93 A R H > S+ 0 0 103 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.876 125.8 51.7 -61.0 -35.9 18.8 38.0 33.6 66 94 A E H > S+ 0 0 107 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.914 109.4 48.4 -66.6 -44.2 15.1 38.4 34.0 67 95 A E H > S+ 0 0 79 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.845 108.4 54.6 -65.7 -35.0 14.3 35.1 32.1 68 96 A I H X S+ 0 0 1 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.955 111.8 43.8 -63.4 -48.8 16.9 33.2 34.2 69 97 A V H X S+ 0 0 11 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.899 115.4 48.5 -62.4 -42.5 15.2 34.3 37.4 70 98 A E H X S+ 0 0 99 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.917 111.3 50.3 -64.3 -44.3 11.8 33.6 36.0 71 99 A L H X S+ 0 0 30 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.945 113.6 44.5 -58.9 -50.4 12.8 30.2 34.8 72 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.900 113.6 50.1 -62.9 -42.5 14.3 29.2 38.1 73 101 A R H X S+ 0 0 97 -4,-2.5 4,-1.1 -5,-0.2 -2,-0.2 0.957 112.6 47.3 -60.9 -49.4 11.4 30.6 40.1 74 102 A D H >< S+ 0 0 85 -4,-2.9 3,-0.6 1,-0.2 4,-0.2 0.922 113.1 48.0 -57.3 -48.1 8.9 28.7 37.8 75 103 A V H >< S+ 0 0 2 -4,-2.7 3,-1.3 1,-0.2 -1,-0.2 0.874 108.7 53.7 -62.3 -39.2 10.9 25.4 38.1 76 104 A S H 3< S+ 0 0 12 -4,-2.4 -1,-0.2 1,-0.3 46,-0.2 0.725 104.6 57.2 -69.1 -20.5 11.2 25.7 41.9 77 105 A K T << S+ 0 0 155 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.449 86.7 101.5 -89.6 -1.2 7.4 26.1 42.1 78 106 A E S < S- 0 0 54 -3,-1.3 2,-0.9 -4,-0.2 44,-0.2 -0.365 87.5-101.2 -76.4 162.7 6.8 22.7 40.3 79 107 A D + 0 0 114 1,-0.1 3,-0.4 -2,-0.1 -1,-0.1 -0.788 39.7 176.0 -89.7 107.0 5.9 19.7 42.3 80 108 A H > + 0 0 0 -2,-0.9 3,-2.1 1,-0.2 -1,-0.1 0.176 41.3 119.8 -95.0 16.4 9.1 17.6 42.7 81 109 A S T 3 S+ 0 0 56 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.833 78.3 40.6 -49.2 -42.7 7.4 15.0 44.9 82 110 A K T 3 S+ 0 0 133 -3,-0.4 -67,-2.5 -69,-0.1 2,-0.4 0.282 99.9 95.4 -92.9 10.5 8.0 12.1 42.5 83 111 A R E < -b 15 0B 26 -3,-2.1 -67,-0.2 39,-0.2 -66,-0.1 -0.868 62.2-151.6-108.3 136.7 11.6 13.3 41.7 84 112 A S E S- 0 0 0 -69,-2.9 2,-0.3 -2,-0.4 -67,-0.2 0.783 72.7 -18.3 -72.9 -30.7 14.7 12.0 43.4 85 113 A S E -b 17 0B 0 -69,-1.6 -67,-0.6 -70,-0.2 2,-0.3 -0.893 58.6-114.7-159.1-173.3 16.8 15.2 42.8 86 114 A F E -bd 18 128B 0 41,-2.1 43,-3.2 -2,-0.3 2,-0.4 -0.996 21.2-171.3-142.1 134.3 17.3 18.4 41.0 87 115 A V E +bd 19 129B 0 -69,-2.4 -67,-2.7 -2,-0.3 2,-0.4 -0.987 4.8 179.7-130.1 137.2 20.1 19.5 38.6 88 116 A C E -bd 20 130B 0 41,-2.6 43,-2.6 -2,-0.4 2,-0.5 -0.985 8.2-164.2-136.9 123.1 20.9 22.9 37.0 89 117 A V E -bd 21 131B 0 -69,-3.0 -67,-3.0 -2,-0.4 2,-0.5 -0.935 5.0-162.2-111.1 127.5 23.8 23.5 34.7 90 118 A L E -bd 22 132B 3 41,-3.1 43,-2.9 -2,-0.5 2,-0.5 -0.946 8.4-178.8-113.2 121.4 24.8 27.1 34.1 91 119 A L E +bd 23 133B 0 -69,-2.6 -67,-2.5 -2,-0.5 2,-0.3 -0.946 38.5 89.8-120.8 107.9 27.0 27.9 31.0 92 120 A S S S- 0 0 4 41,-2.0 43,-0.2 -2,-0.5 2,-0.1 -0.965 77.9 -60.2-173.9-176.1 28.0 31.6 30.7 93 121 A H + 0 0 31 -2,-0.3 7,-2.4 7,-0.3 2,-0.3 -0.476 64.1 163.7 -77.1 159.4 30.4 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 -0.978 33.5-150.4-166.0 176.8 30.7 35.0 35.2 95 123 A E E > -G 98 0C 103 3,-1.3 3,-2.8 -2,-0.3 42,-0.1 -0.863 62.6 -48.9-145.4 172.6 32.5 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 -0.276 129.5 -4.5 -53.4 125.0 32.7 35.2 41.8 97 125 A G T 3 S+ 0 0 32 1,-0.2 11,-2.1 10,-0.1 12,-0.5 0.580 119.3 101.0 66.9 13.0 29.2 34.5 42.9 98 126 A I E < -GH 95 107C 35 -3,-2.8 -3,-1.3 37,-0.2 2,-0.4 -0.971 48.1-170.4-134.5 145.0 27.7 35.8 39.6 99 127 A I E -GH 94 106C 2 7,-2.4 7,-2.2 -2,-0.4 2,-0.5 -0.996 28.0-125.3-129.7 134.1 26.4 34.3 36.4 100 128 A F E - 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