==== 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 2C2O . 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) . 13077.0 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 . 19 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 . 26 10.3 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 . 53 21.0 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+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 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 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 0.000 360.0 360.0 360.0-161.4 13.0 -5.8 58.8 2 30 A G - 0 0 61 1,-0.2 2,-0.2 0, 0.0 0, 0.0 -0.021 360.0 -46.3 -80.5-173.2 16.8 -5.7 59.0 3 31 A I - 0 0 157 1,-0.1 2,-0.6 2,-0.0 -1,-0.2 -0.364 53.0-158.6 -58.6 120.9 19.3 -2.9 59.9 4 32 A S + 0 0 103 -2,-0.2 -1,-0.1 1,-0.2 0, 0.0 -0.923 17.0 171.7-107.1 112.9 18.4 0.3 57.9 5 33 A L - 0 0 121 -2,-0.6 -1,-0.2 3,-0.0 -2,-0.0 0.937 16.9-160.9 -87.2 -54.7 21.4 2.6 57.6 6 34 A D + 0 0 100 1,-0.1 4,-0.1 3,-0.0 -2,-0.1 0.969 35.5 144.9 69.0 55.5 20.3 5.4 55.2 7 35 A N + 0 0 97 237,-0.1 238,-2.9 2,-0.1 2,-0.3 0.516 62.0 53.8 -97.8 -9.2 23.8 6.7 54.3 8 36 A S B S-a 245 0A 47 236,-0.3 238,-0.2 238,-0.0 3,-0.0 -0.944 93.7 -96.6-128.2 149.6 22.7 7.5 50.7 9 37 A Y - 0 0 7 236,-2.8 2,-0.7 -2,-0.3 238,-0.3 -0.309 42.8-105.8 -62.0 141.4 19.9 9.5 49.2 10 38 A K + 0 0 106 1,-0.2 3,-0.2 -4,-0.1 -1,-0.1 -0.579 47.0 168.1 -69.0 112.0 16.8 7.7 48.1 11 39 A M + 0 0 8 -2,-0.7 -1,-0.2 1,-0.1 73,-0.1 0.121 51.1 89.0-114.7 20.0 17.1 7.7 44.3 12 40 A D + 0 0 82 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.021 52.1 132.1-106.0 25.9 14.4 5.2 43.5 13 41 A Y S S- 0 0 76 2,-0.2 71,-0.2 -3,-0.2 70,-0.1 -0.314 79.3 -95.1 -68.4 163.3 11.5 7.7 43.2 14 42 A P S S+ 0 0 107 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.864 112.4 32.9 -47.8 -39.6 9.3 7.3 40.1 15 43 A E E -b 83 0B 75 67,-2.5 69,-2.0 1,-0.1 -2,-0.2 -0.919 69.1-142.0-122.6 147.3 11.4 10.0 38.4 16 44 A M E - 0 0 18 38,-0.8 69,-1.8 -2,-0.3 2,-0.2 0.878 60.0-116.1 -70.9 -36.5 15.1 10.9 38.7 17 45 A G E -b 85 0B 2 37,-0.4 39,-2.4 67,-0.2 -1,-0.2 -0.650 37.2 -41.5 126.7 175.7 14.1 14.6 38.4 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.9 -2,-0.2 2,-0.4 -0.457 34.0-162.3 -80.0 148.7 14.6 17.6 36.3 19 47 A C E -bc 87 57B 0 37,-2.4 39,-2.4 67,-0.2 2,-0.6 -0.850 13.4-166.3-130.6 91.8 17.8 18.6 34.6 20 48 A I E -bc 88 58B 1 67,-2.9 69,-3.4 -2,-0.4 2,-0.6 -0.724 1.6-167.3 -85.0 119.8 17.5 22.3 33.6 21 49 A I E -bc 89 59B 0 37,-3.2 39,-2.9 -2,-0.6 2,-0.8 -0.934 6.2-167.8-111.4 116.0 20.2 23.4 31.2 22 50 A I E -bc 90 60B 3 67,-2.9 69,-2.3 -2,-0.6 2,-0.8 -0.899 8.9-171.6-103.3 107.2 20.6 27.1 30.6 23 51 A N E -bc 91 61B 1 37,-3.7 39,-2.2 -2,-0.8 2,-0.8 -0.840 3.0-175.3-104.9 98.3 22.8 27.5 27.6 24 52 A N + 0 0 1 67,-2.3 12,-0.1 -2,-0.8 3,-0.1 -0.821 23.8 143.0 -97.2 106.6 23.8 31.2 27.1 25 53 A K + 0 0 55 -2,-0.8 11,-1.6 1,-0.2 2,-0.6 0.818 59.6 50.1-106.4 -49.1 25.8 31.7 23.9 26 54 A N - 0 0 75 9,-0.2 2,-0.2 10,-0.1 -1,-0.2 -0.848 67.2-167.4-102.6 121.7 24.8 35.0 22.4 27 55 A F - 0 0 22 -2,-0.6 76,-0.2 6,-0.2 2,-0.1 -0.679 33.5 -89.6-104.8 157.6 24.7 38.1 24.5 28 56 A H > > - 0 0 84 74,-2.9 3,-2.6 -2,-0.2 5,-0.6 -0.435 31.9-128.1 -66.0 134.7 23.2 41.5 23.8 29 57 A K G > 5S+ 0 0 203 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.799 106.4 69.9 -52.2 -31.0 25.7 43.9 22.1 30 58 A S G 3 5S+ 0 0 108 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.622 93.3 56.5 -65.0 -13.4 24.8 46.4 24.8 31 59 A T G < 5S- 0 0 42 -3,-2.6 -1,-0.3 71,-0.2 -2,-0.2 0.637 100.4-135.4 -91.4 -17.1 26.7 44.2 27.4 32 60 A G T < 5 + 0 0 66 -3,-1.4 2,-0.2 -4,-0.5 -3,-0.1 0.519 59.2 138.1 74.4 3.5 29.9 44.3 25.3 33 61 A M < - 0 0 42 -5,-0.6 -1,-0.3 69,-0.1 -6,-0.2 -0.526 47.5-131.9 -83.2 149.8 30.1 40.5 26.0 34 62 A T - 0 0 95 -2,-0.2 2,-0.2 -3,-0.1 -1,-0.1 -0.511 28.8 -89.7 -96.9 166.6 31.1 38.1 23.3 35 63 A S - 0 0 59 -2,-0.2 2,-1.2 -9,-0.1 -9,-0.2 -0.483 32.3-127.8 -76.5 146.5 29.5 34.9 22.2 36 64 A R > - 0 0 4 -11,-1.6 3,-1.7 -2,-0.2 4,-0.2 -0.667 28.2-159.7 -96.4 80.4 30.7 31.7 23.9 37 65 A S T 3 S+ 0 0 40 -2,-1.2 148,-0.1 1,-0.2 146,-0.1 -0.320 74.2 32.9 -61.8 140.0 31.6 29.4 21.0 38 66 A G T >> S+ 0 0 12 145,-0.1 4,-1.2 146,-0.1 3,-0.7 0.177 84.7 108.9 99.2 -15.0 31.6 25.8 21.8 39 67 A T H <> S+ 0 0 0 -3,-1.7 4,-2.5 1,-0.2 5,-0.2 0.800 70.4 60.5 -65.3 -29.8 28.9 26.0 24.4 40 68 A D H 3> S+ 0 0 69 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.826 101.2 55.3 -66.9 -29.6 26.3 24.2 22.3 41 69 A V H <> S+ 0 0 66 -3,-0.7 4,-1.8 2,-0.2 -1,-0.2 0.907 108.7 48.3 -66.5 -40.6 28.7 21.2 22.3 42 70 A D H X S+ 0 0 0 -4,-1.2 4,-2.5 2,-0.2 -2,-0.2 0.938 112.5 48.1 -62.5 -48.8 28.5 21.4 26.1 43 71 A A H X S+ 0 0 7 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.879 113.7 45.2 -61.0 -43.5 24.8 21.7 26.1 44 72 A A H X S+ 0 0 64 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.810 113.1 51.9 -71.7 -29.7 24.2 18.7 23.8 45 73 A N H X S+ 0 0 35 -4,-1.8 4,-2.4 -5,-0.2 -2,-0.2 0.905 111.6 46.6 -71.9 -41.2 26.8 16.7 25.7 46 74 A L H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.879 110.5 52.5 -67.4 -40.1 25.0 17.4 29.0 47 75 A R H X S+ 0 0 160 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.963 113.5 43.3 -60.4 -52.2 21.6 16.6 27.5 48 76 A E H X S+ 0 0 77 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.901 115.2 49.6 -59.8 -44.7 22.8 13.2 26.2 49 77 A T H < S+ 0 0 3 -4,-2.4 4,-0.3 1,-0.2 -2,-0.2 0.924 116.2 39.9 -62.4 -48.7 24.7 12.4 29.4 50 78 A F H <>S+ 0 0 3 -4,-2.8 5,-2.6 1,-0.2 3,-0.4 0.724 107.8 64.2 -75.5 -20.6 21.8 13.2 31.8 51 79 A R H ><5S+ 0 0 131 -4,-1.8 3,-1.2 -5,-0.3 -1,-0.2 0.887 101.9 50.0 -67.3 -38.7 19.3 11.6 29.4 52 80 A N T 3<5S+ 0 0 80 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.589 104.5 57.8 -76.0 -9.9 21.1 8.3 30.0 53 81 A L T 3 5S- 0 0 22 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.2 0.348 122.0-110.1 -96.6 1.6 20.8 8.9 33.8 54 82 A K T < 5 + 0 0 149 -3,-1.2 -38,-0.8 1,-0.2 -37,-0.4 0.772 65.4 153.0 75.2 30.9 17.0 9.1 33.2 55 83 A Y < - 0 0 13 -5,-2.6 2,-1.3 -39,-0.2 -1,-0.2 -0.671 53.2-119.5 -92.0 146.5 16.7 12.8 33.9 56 84 A E E -c 18 0B 77 -39,-2.4 -37,-2.4 -2,-0.3 2,-0.3 -0.729 40.3-155.6 -83.4 95.3 14.0 15.0 32.4 57 85 A V E -c 19 0B 32 -2,-1.3 2,-0.5 -39,-0.2 -37,-0.2 -0.598 17.4-177.6 -81.0 130.9 16.2 17.4 30.5 58 86 A R E -c 20 0B 78 -39,-2.4 -37,-3.2 -2,-0.3 2,-0.4 -0.976 9.7-160.0-129.2 116.3 15.0 20.9 29.6 59 87 A N E -c 21 0B 57 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.790 8.0-174.6-101.0 139.9 17.3 23.1 27.6 60 88 A K E -c 22 0B 100 -39,-2.9 -37,-3.7 -2,-0.4 2,-0.4 -0.999 10.0-155.0-132.3 129.5 17.0 26.9 27.4 61 89 A N E -c 23 0B 84 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.850 62.7 -8.4-111.2 144.2 19.1 29.0 25.1 62 90 A D S S+ 0 0 52 -39,-2.2 2,-0.3 -2,-0.4 -1,-0.2 0.898 77.1 180.0 41.3 69.0 20.2 32.7 25.4 63 91 A L - 0 0 14 -3,-0.2 39,-2.5 1,-0.1 40,-0.2 -0.733 23.5-126.3 -98.6 147.6 18.0 33.7 28.3 64 92 A T > - 0 0 23 -2,-0.3 4,-2.5 37,-0.3 5,-0.2 -0.369 34.0-100.3 -82.1 167.7 17.9 37.2 29.8 65 93 A R H > S+ 0 0 103 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.894 126.3 48.5 -56.4 -39.6 18.4 37.8 33.5 66 94 A E H > S+ 0 0 111 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.932 109.8 49.8 -66.8 -46.8 14.7 38.1 33.9 67 95 A E H > S+ 0 0 83 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.869 109.6 53.5 -60.3 -36.1 13.9 34.9 31.9 68 96 A I H X S+ 0 0 2 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.951 111.1 44.8 -63.1 -48.9 16.5 33.1 34.1 69 97 A V H X S+ 0 0 16 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.881 114.6 48.9 -62.7 -39.4 14.8 34.2 37.3 70 98 A E H X S+ 0 0 105 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.875 111.6 49.7 -68.9 -38.2 11.3 33.4 35.9 71 99 A L H X S+ 0 0 30 -4,-2.5 4,-2.9 -5,-0.2 5,-0.2 0.963 113.5 44.8 -63.9 -53.3 12.4 30.0 34.7 72 100 A M H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.877 114.8 48.8 -60.1 -40.5 14.0 29.1 38.1 73 101 A R H X S+ 0 0 93 -4,-2.2 4,-1.4 -5,-0.2 -1,-0.2 0.965 112.9 47.2 -65.3 -49.7 11.0 30.4 40.0 74 102 A D H >< S+ 0 0 91 -4,-2.6 3,-0.6 1,-0.2 -2,-0.2 0.941 114.9 45.5 -55.7 -52.0 8.5 28.5 37.8 75 103 A V H >< S+ 0 0 2 -4,-2.9 3,-1.9 1,-0.2 -1,-0.2 0.893 108.8 56.0 -59.8 -42.6 10.4 25.3 38.1 76 104 A S H 3< S+ 0 0 8 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.778 104.7 55.2 -62.0 -26.4 10.9 25.6 41.8 77 105 A K T << S+ 0 0 166 -4,-1.4 -1,-0.3 -3,-0.6 -2,-0.2 0.372 87.4 104.6 -89.5 5.7 7.1 25.9 42.2 78 106 A E S < S- 0 0 59 -3,-1.9 2,-0.9 -4,-0.1 44,-0.2 -0.345 85.1-100.1 -78.8 166.6 6.5 22.6 40.4 79 107 A D + 0 0 109 1,-0.1 3,-0.3 -2,-0.1 -2,-0.1 -0.798 40.9 173.3 -92.7 106.2 5.6 19.5 42.3 80 108 A H > + 0 0 0 -2,-0.9 3,-2.3 1,-0.2 -1,-0.1 0.237 39.8 119.9 -95.0 12.8 8.7 17.4 42.7 81 109 A S T 3 S+ 0 0 57 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.841 80.4 40.1 -43.3 -47.3 7.0 14.8 45.0 82 110 A K T 3 S+ 0 0 130 -3,-0.3 -67,-2.5 -69,-0.1 2,-0.3 0.434 101.1 95.0 -86.0 -0.1 7.7 11.9 42.6 83 111 A R E < -b 15 0B 26 -3,-2.3 -67,-0.2 -69,-0.2 -66,-0.2 -0.717 60.7-153.6 -98.0 144.4 11.2 13.2 41.7 84 112 A S E S- 0 0 1 -69,-2.0 2,-0.3 -2,-0.3 -67,-0.2 0.792 71.4 -15.3 -82.9 -32.1 14.4 12.0 43.4 85 113 A S E -b 17 0B 0 -69,-1.8 -67,-0.6 -70,-0.2 2,-0.3 -0.875 58.0-118.1-156.0-173.6 16.6 15.1 42.8 86 114 A F E -bd 18 128B 0 41,-1.8 43,-3.4 -2,-0.3 2,-0.4 -0.987 20.0-169.7-143.3 131.1 17.0 18.3 40.9 87 115 A V E +bd 19 129B 0 -69,-2.9 -67,-2.9 -2,-0.3 2,-0.4 -0.972 5.2 179.2-125.5 137.1 19.8 19.3 38.5 88 116 A C E -bd 20 130B 0 41,-2.2 43,-2.2 -2,-0.4 2,-0.5 -0.980 8.3-164.3-137.8 121.8 20.5 22.7 37.0 89 117 A V E -bd 21 131B 0 -69,-3.4 -67,-2.9 -2,-0.4 2,-0.6 -0.918 2.0-164.4-110.0 130.0 23.4 23.4 34.7 90 118 A L E -bd 22 132B 2 41,-2.8 43,-2.6 -2,-0.5 2,-0.6 -0.950 7.6-179.9-117.2 114.2 24.5 27.0 34.0 91 119 A L E +bd 23 133B 0 -69,-2.3 -67,-2.3 -2,-0.6 2,-0.3 -0.936 40.3 88.3-114.6 107.4 26.8 27.6 31.0 92 120 A S S S- 0 0 4 41,-2.2 43,-0.3 -2,-0.6 2,-0.1 -0.974 77.3 -59.2-174.7-175.7 27.7 31.3 30.6 93 121 A H + 0 0 26 -2,-0.3 7,-2.5 7,-0.2 2,-0.3 -0.462 64.2 145.7 -78.3 159.6 29.9 34.2 31.5 94 122 A G E -G 99 0C 9 5,-0.2 43,-0.3 -2,-0.1 2,-0.3 -0.993 37.4-138.9-176.6 179.6 30.2 35.0 35.1 95 123 A E E > -G 98 0C 102 3,-1.4 3,-2.7 -2,-0.3 42,-0.1 -0.817 62.9 -43.7-143.1 179.0 32.1 36.2 38.2 96 124 A E T 3 S- 0 0 84 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.292 130.7 -6.0 -54.5 123.6 32.2 35.1 41.8 97 125 A G T 3 S+ 0 0 31 1,-0.2 11,-2.0 10,-0.1 12,-0.4 0.628 119.6 105.2 64.7 15.5 28.6 34.4 42.9 98 126 A I E < -GH 95 107C 37 -3,-2.7 -3,-1.4 9,-0.3 2,-0.4 -0.982 46.8-172.9-134.9 138.4 27.4 35.8 39.6 99 127 A I E -GH 94 106C 2 7,-3.0 7,-2.1 -2,-0.4 2,-0.4 -0.990 27.3-124.4-127.4 134.1 26.0 34.3 36.4 100 128 A F E - 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