==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-JAN-12 4DCJ . COMPND 2 MOLECULE: CASPASE-3 SUBUNIT P17; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.J.CHUNG,H.J.KANG,S.J.KIM . 478 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19085.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 353 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 10.9 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 51 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 22.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 2 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 2 4 0 2 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 8 1 4 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 . 2 4 0 0 0 0 0 0 0 0 1 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 34 A D 0 0 143 0, 0.0 3,-0.1 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 -50.6 -7.5 -12.0 20.1 2 35 A N + 0 0 55 1,-0.1 228,-2.9 227,-0.1 2,-0.4 0.624 360.0 50.4 -94.1 -16.9 -6.8 -8.4 21.4 3 36 A S B S-a 230 0A 48 226,-0.2 228,-0.2 228,-0.0 -1,-0.1 -0.970 90.5-107.0-126.4 139.3 -5.3 -9.6 24.7 4 37 A Y - 0 0 12 226,-2.5 2,-0.6 -2,-0.4 228,-0.2 -0.317 41.5-106.6 -60.1 142.0 -2.6 -12.2 25.4 5 38 A K + 0 0 119 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.612 45.1 170.2 -72.4 114.7 -3.9 -15.4 26.9 6 39 A M + 0 0 12 -2,-0.6 -1,-0.1 1,-0.1 73,-0.1 0.074 50.9 91.1-116.2 24.3 -2.8 -15.2 30.6 7 40 A D + 0 0 80 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.036 50.1 127.8-108.0 26.2 -4.7 -18.1 32.0 8 41 A Y S S- 0 0 74 -3,-0.2 71,-0.1 2,-0.2 69,-0.1 -0.322 82.1 -94.6 -69.8 166.4 -2.1 -20.8 31.5 9 42 A P S S+ 0 0 102 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.811 111.0 32.9 -53.5 -32.2 -1.4 -22.8 34.7 10 43 A E E -b 78 0B 72 67,-2.2 69,-2.6 1,-0.1 70,-0.2 -0.967 68.0-141.1-129.9 143.7 1.5 -20.4 35.5 11 44 A M E - 0 0 25 38,-0.8 69,-1.9 -2,-0.4 2,-0.2 0.881 62.3-119.2 -66.4 -36.5 2.1 -16.7 34.8 12 45 A G E -b 80 0B 2 37,-0.4 39,-2.6 67,-0.2 -1,-0.3 -0.734 36.4 -39.5 127.6-176.5 5.7 -17.7 34.1 13 46 A L E -bc 81 51B 0 67,-0.6 69,-2.3 -2,-0.2 2,-0.4 -0.512 33.2-160.2 -86.8 153.1 9.3 -17.1 35.3 14 47 A C E -bc 82 52B 0 37,-2.3 39,-2.3 -2,-0.2 2,-0.6 -0.896 13.9-165.0-132.0 98.6 10.7 -13.8 36.4 15 48 A I E -bc 83 53B 2 67,-2.9 69,-3.6 -2,-0.4 2,-0.6 -0.788 2.7-166.9 -90.0 121.5 14.5 -14.0 36.2 16 49 A I E -bc 84 54B 0 37,-2.8 39,-2.7 -2,-0.6 2,-0.7 -0.938 6.2-167.0-113.4 116.6 16.3 -11.2 38.1 17 50 A I E -bc 85 55B 2 67,-2.9 69,-2.6 -2,-0.6 2,-0.8 -0.902 8.4-171.4-104.2 110.8 20.0 -10.7 37.5 18 51 A N E -bc 86 56B 2 37,-3.4 39,-2.3 -2,-0.7 2,-0.7 -0.829 3.6-176.9-108.1 95.3 21.3 -8.4 40.2 19 52 A N + 0 0 0 67,-2.6 3,-0.1 -2,-0.8 76,-0.1 -0.825 19.2 149.4 -98.3 115.1 24.9 -7.3 39.6 20 53 A K + 0 0 55 -2,-0.7 11,-2.2 1,-0.2 2,-0.5 0.784 57.9 51.6-108.8 -43.7 26.4 -5.1 42.4 21 54 A N - 0 0 79 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.880 66.1-171.8-106.3 130.2 30.1 -5.8 42.5 22 55 A F - 0 0 27 -2,-0.5 76,-0.2 6,-0.4 2,-0.2 -0.805 31.5 -96.1-120.6 160.0 32.3 -5.5 39.4 23 56 A H > > - 0 0 112 74,-3.0 3,-2.5 -2,-0.3 5,-0.5 -0.489 38.8-118.7 -70.2 139.0 35.9 -6.2 38.4 24 57 A K G > 5S+ 0 0 195 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.794 109.3 71.2 -48.8 -34.4 38.1 -3.1 38.7 25 58 A S G 3 5S+ 0 0 93 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.759 92.0 58.6 -56.7 -25.2 38.9 -3.3 35.0 26 59 A T G < 5S- 0 0 29 -3,-2.5 -1,-0.3 71,-0.2 -2,-0.2 0.724 99.1-139.6 -77.0 -21.4 35.3 -2.3 34.3 27 60 A G T < 5 + 0 0 67 -3,-1.8 2,-0.6 -4,-0.5 -3,-0.1 0.660 54.6 140.3 70.6 15.3 35.8 0.9 36.2 28 61 A M < - 0 0 24 -5,-0.5 -6,-0.4 60,-0.0 -1,-0.2 -0.818 46.1-140.1 -97.4 123.5 32.4 0.5 37.7 29 62 A T - 0 0 99 -2,-0.6 -1,-0.0 1,-0.2 -5,-0.0 -0.454 45.1 -70.5 -78.3 153.1 31.9 1.4 41.4 30 63 A S - 0 0 48 1,-0.2 2,-2.2 -2,-0.1 -9,-0.2 -0.108 47.0-122.5 -43.3 130.4 29.6 -0.9 43.5 31 64 A R > - 0 0 0 -11,-2.2 3,-2.2 -3,-0.1 4,-0.2 -0.408 34.7-162.4 -80.9 66.3 26.0 -0.4 42.5 32 65 A S T 3 S+ 0 0 45 -2,-2.2 208,-0.1 1,-0.3 136,-0.1 -0.201 71.4 27.8 -50.0 132.5 24.8 0.7 46.0 33 66 A G T >> S+ 0 0 11 134,-0.1 4,-1.4 135,-0.1 3,-0.7 0.201 84.3 110.5 98.5 -14.4 21.0 0.4 46.3 34 67 A T H <> S+ 0 0 0 -3,-2.2 4,-2.6 1,-0.2 5,-0.1 0.811 71.7 61.0 -65.0 -28.4 20.6 -2.4 43.8 35 68 A D H 3> S+ 0 0 71 -4,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.837 100.6 55.2 -66.5 -31.1 19.7 -4.9 46.5 36 69 A V H <> S+ 0 0 64 -3,-0.7 4,-2.5 2,-0.2 -1,-0.2 0.934 109.5 47.1 -64.8 -45.0 16.7 -2.7 47.3 37 70 A D H X S+ 0 0 0 -4,-1.4 4,-3.0 1,-0.2 5,-0.2 0.933 111.1 51.3 -59.5 -48.3 15.6 -2.9 43.7 38 71 A A H X S+ 0 0 6 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.899 113.2 43.8 -57.8 -44.1 16.1 -6.7 43.7 39 72 A A H X S+ 0 0 62 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.893 113.5 51.5 -68.6 -40.6 14.0 -7.2 46.8 40 73 A N H X S+ 0 0 58 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.933 112.5 45.8 -61.6 -47.1 11.3 -4.8 45.6 41 74 A L H X S+ 0 0 0 -4,-3.0 4,-2.8 2,-0.2 5,-0.3 0.884 109.4 55.1 -63.9 -40.5 11.1 -6.6 42.2 42 75 A R H X S+ 0 0 124 -4,-2.1 4,-1.6 -5,-0.2 -2,-0.2 0.951 114.2 39.8 -58.7 -50.1 11.0 -10.0 43.9 43 76 A E H X S+ 0 0 86 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.919 114.5 53.4 -65.7 -45.7 8.0 -9.0 46.1 44 77 A T H X S+ 0 0 12 -4,-2.7 4,-0.6 1,-0.2 -2,-0.2 0.931 115.1 38.9 -56.9 -49.6 6.3 -7.1 43.3 45 78 A F H <>S+ 0 0 0 -4,-2.8 5,-2.7 1,-0.2 -1,-0.2 0.768 109.3 61.8 -75.3 -22.6 6.4 -10.1 40.8 46 79 A R H ><5S+ 0 0 129 -4,-1.6 3,-1.8 -5,-0.3 -1,-0.2 0.937 103.9 50.4 -65.1 -42.8 5.6 -12.5 43.6 47 80 A N H 3<5S+ 0 0 80 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.694 105.6 55.8 -67.7 -18.4 2.4 -10.7 44.1 48 81 A L T 3<5S- 0 0 21 -4,-0.6 -1,-0.3 -3,-0.2 -2,-0.2 0.362 121.8-111.5 -92.7 4.5 1.8 -11.0 40.3 49 82 A K T < 5 + 0 0 152 -3,-1.8 -38,-0.8 1,-0.2 -37,-0.4 0.771 65.4 150.0 72.0 31.2 2.2 -14.8 40.7 50 83 A Y < - 0 0 11 -5,-2.7 2,-1.2 -39,-0.2 -1,-0.2 -0.680 54.9-117.5 -92.8 149.5 5.5 -15.1 38.9 51 84 A E E -c 13 0B 83 -39,-2.6 -37,-2.3 -2,-0.3 2,-0.3 -0.766 41.0-154.3 -85.2 99.5 8.0 -17.8 39.7 52 85 A V E -c 14 0B 26 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.615 18.7-176.6 -85.3 135.7 10.9 -15.5 40.8 53 86 A R E -c 15 0B 77 -39,-2.3 -37,-2.8 -2,-0.3 2,-0.4 -0.971 10.2-159.5-131.1 113.8 14.5 -16.5 40.6 54 87 A N E -c 16 0B 44 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.794 8.5-175.5 -96.8 136.5 17.1 -14.1 41.9 55 88 A K E -c 17 0B 106 -39,-2.7 -37,-3.4 -2,-0.4 2,-0.4 -1.000 9.9-153.1-131.5 131.9 20.8 -14.3 40.8 56 89 A N E -c 18 0B 93 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.857 60.5 -8.1-113.5 144.4 23.5 -12.1 42.2 57 90 A D S S- 0 0 55 -39,-2.3 2,-0.4 -2,-0.4 -1,-0.2 0.909 73.9-179.0 41.2 70.3 26.9 -10.9 40.7 58 91 A L - 0 0 15 -3,-0.2 39,-2.2 1,-0.0 -1,-0.2 -0.789 24.6-127.0 -99.7 138.8 27.0 -13.0 37.5 59 92 A T > - 0 0 35 -2,-0.4 4,-2.0 37,-0.3 5,-0.2 -0.295 35.2-102.1 -72.1 167.4 30.0 -12.9 35.1 60 93 A R H > S+ 0 0 91 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.842 125.7 52.0 -61.8 -31.2 29.1 -12.2 31.5 61 94 A E H > S+ 0 0 93 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.894 107.8 50.6 -71.2 -40.2 29.6 -15.9 30.8 62 95 A E H > S+ 0 0 92 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.853 107.5 54.2 -66.4 -34.2 27.3 -16.9 33.6 63 96 A I H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.943 110.5 45.9 -64.3 -46.8 24.6 -14.5 32.3 64 97 A V H X S+ 0 0 12 -4,-1.7 4,-2.5 1,-0.2 -2,-0.2 0.912 113.8 48.8 -62.5 -43.0 24.7 -16.1 28.9 65 98 A E H X S+ 0 0 88 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.918 111.7 49.4 -63.7 -43.1 24.7 -19.7 30.3 66 99 A L H X S+ 0 0 30 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.928 112.7 46.6 -60.9 -48.0 21.7 -18.8 32.6 67 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.902 112.3 50.8 -62.5 -42.8 19.7 -17.3 29.7 68 101 A R H X S+ 0 0 75 -4,-2.5 4,-0.9 -5,-0.2 -2,-0.2 0.956 112.8 46.0 -60.0 -50.4 20.5 -20.3 27.5 69 102 A D H >< S+ 0 0 99 -4,-2.7 3,-0.8 1,-0.2 4,-0.3 0.916 113.0 49.1 -59.0 -46.8 19.4 -22.8 30.1 70 103 A V H >< S+ 0 0 2 -4,-2.8 3,-1.4 1,-0.3 -1,-0.2 0.896 108.6 53.1 -61.9 -39.3 16.2 -20.8 30.9 71 104 A S H 3< S+ 0 0 11 -4,-2.4 -1,-0.3 1,-0.3 46,-0.2 0.687 105.1 57.2 -69.9 -17.0 15.3 -20.6 27.2 72 105 A K T << S+ 0 0 157 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.464 86.4 101.8 -92.1 -2.6 15.8 -24.4 27.0 73 106 A E S < S- 0 0 54 -3,-1.4 2,-0.9 -4,-0.3 44,-0.2 -0.323 86.8-102.3 -74.8 163.5 13.2 -25.0 29.7 74 107 A D + 0 0 114 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.810 40.7 174.6 -91.2 107.4 9.7 -26.1 28.7 75 108 A H > + 0 0 0 -2,-0.9 3,-2.5 1,-0.2 -1,-0.1 0.227 40.4 119.0 -96.0 12.8 7.5 -23.0 29.1 76 109 A S T 3 S+ 0 0 59 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.825 78.0 43.4 -47.8 -41.5 4.4 -24.7 27.7 77 110 A K T 3 S+ 0 0 131 -3,-0.3 -67,-2.2 -69,-0.1 2,-0.4 0.286 99.3 93.5 -91.4 12.4 2.4 -24.2 30.9 78 111 A R E < -b 10 0B 26 -3,-2.5 -67,-0.2 39,-0.2 -66,-0.2 -0.882 61.4-154.0-110.3 137.2 3.6 -20.6 31.3 79 112 A S E S- 0 0 0 -69,-2.6 2,-0.3 -2,-0.4 -67,-0.2 0.803 73.3 -12.8 -75.6 -32.2 1.7 -17.5 30.0 80 113 A S E -b 12 0B 0 -69,-1.9 -67,-0.6 -70,-0.2 2,-0.3 -0.868 59.0-121.0-154.9-175.1 4.8 -15.3 29.7 81 114 A F E -bd 13 123B 0 41,-1.9 43,-3.2 -2,-0.3 2,-0.4 -0.994 18.8-169.8-143.6 135.4 8.4 -14.7 30.5 82 115 A V E -bd 14 124B 0 -69,-2.3 -67,-2.9 -2,-0.3 2,-0.4 -0.988 4.7-179.0-129.9 135.5 10.1 -11.9 32.4 83 116 A C E -bd 15 125B 0 41,-2.6 43,-2.8 -2,-0.4 2,-0.5 -0.997 7.4-165.2-132.9 127.3 13.8 -11.0 32.8 84 117 A V E -bd 16 126B 0 -69,-3.6 -67,-2.9 -2,-0.4 2,-0.5 -0.962 3.5-162.9-115.7 126.3 15.1 -8.1 34.8 85 118 A L E -bd 17 127B 1 41,-2.9 43,-2.8 -2,-0.5 2,-0.5 -0.942 7.6-178.1-111.9 123.7 18.6 -6.9 34.4 86 119 A L E +bd 18 128B 0 -69,-2.6 -67,-2.6 -2,-0.5 2,-0.3 -0.953 41.1 86.8-121.0 108.6 20.2 -4.7 37.0 87 120 A S S S- 0 0 2 41,-2.2 43,-0.3 -2,-0.5 2,-0.2 -0.952 78.2 -58.7-174.2-170.8 23.7 -3.7 36.2 88 121 A H + 0 0 34 -2,-0.3 7,-2.5 7,-0.2 2,-0.3 -0.528 59.9 168.0 -84.8 162.1 26.0 -1.2 34.5 89 122 A G E -M 94 0C 1 153,-1.5 43,-0.4 5,-0.2 2,-0.3 -0.982 30.9-148.7-165.2 173.7 25.6 -0.9 30.7 90 123 A E E > -M 93 0C 88 3,-1.6 3,-2.8 -2,-0.3 42,-0.2 -0.835 62.5 -52.6-139.8 171.5 26.2 0.9 27.4 91 124 A E T 3 S- 0 0 89 40,-0.3 40,-0.1 1,-0.3 3,-0.1 -0.320 129.8 -3.7 -55.6 123.5 24.0 1.3 24.4 92 125 A G T 3 S+ 0 0 30 1,-0.2 11,-2.5 10,-0.1 12,-0.5 0.534 120.4 101.6 71.1 8.9 22.9 -2.2 23.4 93 126 A I E < -MN 90 102C 33 -3,-2.8 -3,-1.6 9,-0.3 2,-0.4 -0.965 49.5-168.2-131.9 140.8 25.1 -3.7 26.2 94 127 A I E -MN 89 101C 1 7,-2.5 7,-2.0 -2,-0.4 2,-0.4 -0.948 27.2-123.0-121.4 144.2 24.6 -5.1 29.7 95 128 A F E - 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