==== 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 18-JAN-12 4DCP . 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) . 19019.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 355 74.3 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 . 52 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 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 0 141 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 9.0 -7.7 -11.8 20.3 2 35 A N + 0 0 59 227,-0.1 228,-3.1 2,-0.1 2,-0.4 0.525 360.0 57.2 -93.3 -7.9 -6.6 -8.4 21.4 3 36 A S B S-a 230 0A 50 226,-0.2 228,-0.2 228,-0.0 -1,-0.1 -0.970 88.5-108.2-128.3 141.4 -5.0 -9.7 24.7 4 37 A Y - 0 0 11 226,-2.5 2,-0.7 -2,-0.4 228,-0.2 -0.331 41.8-104.8 -62.7 144.9 -2.3 -12.2 25.3 5 38 A K + 0 0 104 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.627 46.9 168.5 -73.3 113.2 -3.5 -15.5 26.8 6 39 A M + 0 0 11 -2,-0.7 -1,-0.1 1,-0.1 73,-0.1 0.113 50.9 89.6-115.9 21.2 -2.4 -15.2 30.5 7 40 A D + 0 0 78 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.010 51.1 128.4-107.7 29.3 -4.4 -18.1 31.9 8 41 A Y S S- 0 0 74 2,-0.2 71,-0.1 -3,-0.2 69,-0.1 -0.341 81.2 -95.0 -72.2 167.0 -1.8 -20.9 31.4 9 42 A P S S+ 0 0 103 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.832 111.6 34.5 -53.9 -33.6 -1.0 -22.9 34.6 10 43 A E E -b 78 0B 71 67,-2.4 69,-2.6 1,-0.1 -2,-0.2 -0.956 67.8-143.3-126.2 143.2 1.9 -20.6 35.4 11 44 A M E - 0 0 23 38,-0.7 69,-1.7 -2,-0.4 2,-0.2 0.873 62.3-118.3 -67.7 -35.9 2.4 -16.9 34.8 12 45 A G E -b 80 0B 2 37,-0.4 39,-2.7 67,-0.2 -1,-0.3 -0.718 35.5 -40.3 127.9-178.9 6.0 -17.8 34.0 13 46 A L E -bc 81 51B 0 67,-0.6 69,-2.4 -2,-0.2 2,-0.4 -0.536 33.2-160.0 -85.1 150.5 9.6 -17.2 35.2 14 47 A C E -bc 82 52B 0 37,-2.5 39,-2.3 -2,-0.2 2,-0.6 -0.898 14.4-164.7-129.2 97.9 11.1 -13.8 36.3 15 48 A I E -bc 83 53B 2 67,-2.9 69,-3.7 -2,-0.4 2,-0.5 -0.763 3.4-167.7 -88.9 122.3 14.8 -14.1 36.0 16 49 A I E -bc 84 54B 0 37,-2.7 39,-2.5 -2,-0.6 2,-0.7 -0.944 7.9-166.8-115.4 119.2 16.7 -11.4 38.0 17 50 A I E -bc 85 55B 2 67,-3.0 69,-2.6 -2,-0.5 2,-0.8 -0.904 8.5-171.3-106.2 110.0 20.4 -10.8 37.4 18 51 A N E -bc 86 56B 2 37,-3.3 39,-2.2 -2,-0.7 2,-0.7 -0.821 4.2-178.2-106.5 94.2 21.7 -8.6 40.1 19 52 A N + 0 0 0 67,-2.5 3,-0.1 -2,-0.8 76,-0.1 -0.832 19.0 148.6 -98.6 113.2 25.3 -7.4 39.4 20 53 A K + 0 0 49 -2,-0.7 11,-2.2 1,-0.2 2,-0.5 0.779 57.8 52.3-108.7 -40.6 26.7 -5.3 42.2 21 54 A N - 0 0 71 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.897 65.3-172.8-108.9 127.2 30.5 -5.9 42.4 22 55 A F - 0 0 28 -2,-0.5 76,-0.2 6,-0.4 2,-0.2 -0.749 30.9 -95.5-116.9 162.0 32.7 -5.7 39.3 23 56 A H > - 0 0 112 74,-2.8 3,-1.8 -2,-0.3 5,-0.5 -0.498 38.0-116.3 -73.4 142.1 36.3 -6.4 38.4 24 57 A K G > S+ 0 0 191 1,-0.3 3,-2.8 2,-0.2 -1,-0.1 0.843 109.8 67.8 -44.7 -46.2 38.7 -3.4 38.7 25 58 A S G 3 S+ 0 0 95 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.817 94.3 57.9 -47.1 -36.8 39.5 -3.5 35.0 26 59 A T G < S- 0 0 34 -3,-1.8 -1,-0.3 71,-0.2 -2,-0.2 0.713 96.7-144.6 -68.7 -19.8 35.9 -2.4 34.2 27 60 A G < + 0 0 64 -3,-2.8 2,-0.5 -4,-0.5 -3,-0.1 0.588 51.4 141.1 65.7 8.3 36.5 0.6 36.4 28 61 A M - 0 0 28 -5,-0.5 -6,-0.4 1,-0.0 -1,-0.2 -0.727 46.3-136.5 -87.4 126.5 32.9 0.3 37.4 29 62 A T - 0 0 94 -2,-0.5 -6,-0.1 1,-0.2 -1,-0.0 -0.345 40.1 -71.1 -78.2 161.5 32.2 1.1 41.1 30 63 A S - 0 0 47 1,-0.1 2,-2.0 -8,-0.1 -9,-0.2 -0.249 45.7-124.3 -53.0 132.8 30.0 -1.0 43.4 31 64 A R > - 0 0 0 -11,-2.2 3,-2.1 -3,-0.1 4,-0.2 -0.440 32.6-161.2 -83.4 67.1 26.3 -0.5 42.4 32 65 A S T 3 S+ 0 0 44 -2,-2.0 208,-0.1 1,-0.3 136,-0.1 -0.195 72.1 26.7 -49.9 130.3 25.1 0.6 45.9 33 66 A G T >> S+ 0 0 11 135,-0.1 4,-1.4 134,-0.1 3,-0.5 0.242 84.2 110.9 99.6 -12.6 21.4 0.2 46.2 34 67 A T H <> S+ 0 0 0 -3,-2.1 4,-2.6 1,-0.2 5,-0.1 0.801 72.3 60.5 -66.4 -28.3 20.9 -2.6 43.7 35 68 A D H 3> S+ 0 0 79 -4,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.847 101.3 54.5 -67.1 -31.9 20.1 -5.1 46.4 36 69 A V H <> S+ 0 0 65 -3,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.932 109.4 48.1 -64.7 -44.3 17.1 -2.9 47.3 37 70 A D H X S+ 0 0 0 -4,-1.4 4,-3.1 1,-0.2 5,-0.2 0.933 110.6 50.6 -59.9 -47.9 16.0 -3.2 43.6 38 71 A A H X S+ 0 0 6 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.905 113.3 44.8 -58.9 -43.1 16.5 -6.9 43.6 39 72 A A H X S+ 0 0 61 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.890 113.4 50.3 -68.6 -40.6 14.4 -7.4 46.8 40 73 A N H X S+ 0 0 57 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.946 113.2 46.1 -62.0 -49.6 11.7 -5.0 45.5 41 74 A L H X S+ 0 0 0 -4,-3.1 4,-2.7 2,-0.2 5,-0.3 0.912 108.9 56.0 -59.5 -45.1 11.5 -6.8 42.2 42 75 A R H X S+ 0 0 128 -4,-2.4 4,-1.5 -5,-0.2 -1,-0.2 0.945 113.5 39.4 -53.8 -51.8 11.4 -10.2 43.9 43 76 A E H X S+ 0 0 83 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.905 113.6 55.4 -65.8 -43.0 8.3 -9.2 46.0 44 77 A T H X S+ 0 0 12 -4,-2.7 4,-0.8 1,-0.2 -2,-0.2 0.935 114.8 37.3 -56.9 -50.5 6.6 -7.3 43.1 45 78 A F H <>S+ 0 0 0 -4,-2.7 5,-3.0 2,-0.2 -1,-0.2 0.736 110.3 61.1 -77.2 -21.6 6.7 -10.3 40.7 46 79 A R H ><5S+ 0 0 125 -4,-1.5 3,-1.9 -5,-0.3 -1,-0.2 0.926 103.9 51.9 -66.5 -42.7 6.0 -12.8 43.5 47 80 A N H 3<5S+ 0 0 82 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.790 105.7 54.0 -62.4 -29.2 2.8 -10.9 44.0 48 81 A L T 3<5S- 0 0 22 -4,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.322 122.9-109.5 -87.5 7.7 2.0 -11.2 40.3 49 82 A K T < 5 + 0 0 148 -3,-1.9 -38,-0.7 1,-0.2 -37,-0.4 0.758 66.6 150.1 71.2 29.6 2.5 -15.0 40.7 50 83 A Y < - 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