==== 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 26-MAY-06 2H5I . COMPND 2 MOLECULE: CASPASE-3, P17 SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.FANG,P.I.BOROSS,J.TOZSER,I.T.WEBER . 244 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12567.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 167 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 8.6 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 . 20 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 22.1 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 0 2 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 PARALLEL BRIDGES PER LADDER . 1 3 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 2,-0.0 0.000 360.0 360.0 360.0-161.1 20.6 36.9 -10.6 2 30 A G - 0 0 60 1,-0.2 2,-0.0 0, 0.0 0, 0.0 -0.185 360.0 -47.2 -86.4-173.5 16.9 36.7 -11.0 3 31 A I - 0 0 166 1,-0.0 2,-0.4 -2,-0.0 -1,-0.2 -0.256 59.8-161.6 -53.9 132.4 14.3 39.4 -11.8 4 32 A S - 0 0 105 -3,-0.1 2,-0.3 2,-0.0 -1,-0.0 -0.978 7.2-160.1-131.2 134.1 14.7 42.6 -9.8 5 33 A L - 0 0 142 -2,-0.4 3,-0.2 1,-0.0 0, 0.0 -0.753 9.9-159.5-108.1 154.7 12.3 45.5 -9.0 6 34 A D + 0 0 117 -2,-0.3 4,-0.1 1,-0.1 -1,-0.0 -0.267 50.3 119.4-124.5 49.1 13.0 49.1 -7.9 7 35 A N + 0 0 102 227,-0.1 228,-2.5 2,-0.1 2,-0.3 0.499 66.4 55.1 -96.0 -1.6 9.7 50.3 -6.4 8 36 A S B S-a 235 0A 58 226,-0.2 228,-0.2 -3,-0.2 2,-0.0 -0.967 87.3-100.3-133.7 149.4 10.9 51.1 -2.8 9 37 A Y - 0 0 12 226,-2.6 2,-0.5 -2,-0.3 228,-0.3 -0.349 41.7-109.1 -64.4 143.0 13.6 53.2 -1.2 10 38 A K + 0 0 115 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.578 43.2 170.8 -69.6 121.1 16.7 51.3 -0.1 11 39 A M + 0 0 11 -2,-0.5 -1,-0.1 1,-0.1 73,-0.1 0.143 52.1 86.6-123.9 23.4 16.6 51.3 3.8 12 40 A D + 0 0 78 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.036 49.7 130.5-116.1 33.4 19.4 49.0 4.7 13 41 A Y S S- 0 0 79 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.297 81.7 -90.6 -62.9 168.6 22.4 51.3 4.7 14 42 A P S S+ 0 0 103 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.816 112.3 33.3 -60.0 -29.6 24.5 50.9 8.0 15 43 A E B -b 83 0B 78 67,-2.0 69,-1.8 1,-0.1 -2,-0.2 -0.969 68.0-141.5-125.2 145.1 22.4 53.7 9.7 16 44 A M - 0 0 21 38,-0.7 69,-1.3 -2,-0.3 2,-0.2 0.849 59.4-117.7 -66.2 -39.0 18.7 54.7 9.5 17 45 A G - 0 0 2 37,-0.4 39,-2.2 67,-0.2 -1,-0.2 -0.719 36.0 -42.2 130.0-178.3 19.7 58.4 9.8 18 46 A L E -c 56 0C 0 67,-0.5 69,-2.1 -2,-0.2 2,-0.4 -0.581 34.1-161.7 -83.2 146.6 19.2 61.4 12.0 19 47 A C E -cd 57 87C 0 37,-2.0 39,-2.6 -2,-0.2 2,-0.5 -0.944 12.0-166.0-122.9 105.2 15.9 62.5 13.7 20 48 A I E -cd 58 88C 2 67,-2.4 69,-2.9 -2,-0.4 2,-0.5 -0.833 1.4-166.6 -92.2 122.4 16.2 66.2 14.7 21 49 A I E -cd 59 89C 0 37,-2.6 39,-2.8 -2,-0.5 2,-0.6 -0.955 3.6-166.5-113.2 117.0 13.4 67.3 17.1 22 50 A I E -cd 60 90C 3 67,-2.7 69,-2.5 -2,-0.5 2,-0.7 -0.907 7.8-172.6-105.5 112.8 13.0 71.1 17.7 23 51 A N E -cd 61 91C 3 37,-2.8 39,-2.1 -2,-0.6 2,-0.8 -0.868 4.2-174.9-112.0 97.8 10.7 71.8 20.7 24 52 A N + 0 0 2 67,-2.5 3,-0.1 -2,-0.7 76,-0.1 -0.849 21.9 147.0-102.2 111.5 9.8 75.4 21.3 25 53 A K + 0 0 61 -2,-0.8 11,-2.1 1,-0.2 2,-0.5 0.798 59.2 45.6-107.2 -42.1 7.8 75.9 24.5 26 54 A N - 0 0 75 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.935 67.0-163.2-116.4 130.3 8.7 79.3 26.0 27 55 A F - 0 0 20 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.753 32.3 -88.0-113.3 153.6 8.8 82.5 23.9 28 56 A H >>> - 0 0 75 74,-2.6 3,-1.7 -2,-0.3 5,-0.6 -0.280 37.2-124.6 -60.0 140.4 10.4 85.9 24.5 29 57 A K G >45S+ 0 0 165 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.850 106.3 61.6 -53.8 -40.1 8.0 88.2 26.3 30 58 A S G 345S+ 0 0 121 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.732 96.2 61.0 -65.2 -19.4 8.2 91.0 23.6 31 59 A T G <45S- 0 0 47 -3,-1.7 -1,-0.3 71,-0.2 -2,-0.2 0.707 96.8-139.6 -75.1 -21.1 6.8 88.6 21.0 32 60 A G T <<5 + 0 0 68 -3,-1.4 2,-0.4 -4,-0.5 -3,-0.1 0.686 50.3 144.0 67.3 21.0 3.6 88.2 22.9 33 61 A M < - 0 0 41 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.2 -0.729 46.3-123.3 -92.5 138.8 3.3 84.4 22.2 34 62 A T - 0 0 94 -2,-0.4 2,-0.2 1,-0.1 59,-0.1 -0.319 29.3 -92.7 -79.3 164.7 2.0 82.1 24.9 35 63 A S - 0 0 59 1,-0.1 2,-1.4 -9,-0.1 -9,-0.2 -0.494 34.2-128.4 -71.6 139.8 3.7 79.1 26.5 36 64 A R > - 0 0 0 -11,-2.1 3,-1.9 -2,-0.2 4,-0.2 -0.530 26.4-162.3 -96.3 74.5 2.9 75.8 24.7 37 65 A S T 3 S+ 0 0 52 -2,-1.4 138,-0.1 1,-0.2 136,-0.1 -0.279 73.4 29.7 -57.8 133.2 1.7 73.6 27.6 38 66 A G T >> S+ 0 0 12 135,-0.1 4,-1.4 134,-0.1 3,-0.6 0.152 84.5 109.3 105.3 -16.6 1.8 69.8 26.7 39 67 A T H <> S+ 0 0 0 -3,-1.9 4,-2.4 1,-0.2 5,-0.2 0.841 71.4 59.7 -71.8 -24.1 4.7 70.1 24.2 40 68 A D H 3> S+ 0 0 77 -4,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.861 101.6 55.4 -69.0 -29.4 7.2 68.2 26.4 41 69 A V H <> S+ 0 0 67 -3,-0.6 4,-1.9 2,-0.2 -1,-0.2 0.936 109.8 47.1 -59.5 -46.4 4.8 65.2 26.4 42 70 A D H X S+ 0 0 1 -4,-1.4 4,-2.4 1,-0.2 -2,-0.2 0.926 110.4 50.8 -60.0 -48.9 5.0 65.3 22.6 43 71 A A H X S+ 0 0 6 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.880 112.1 47.3 -61.4 -37.9 8.8 65.7 22.5 44 72 A A H X S+ 0 0 63 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.878 110.7 51.3 -72.2 -36.6 9.3 62.7 24.8 45 73 A N H X S+ 0 0 53 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.890 111.2 48.8 -64.8 -42.1 6.8 60.5 22.9 46 74 A L H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.3 0.904 107.7 53.4 -67.2 -41.1 8.7 61.2 19.6 47 75 A R H X S+ 0 0 126 -4,-1.8 4,-1.8 -5,-0.2 -1,-0.2 0.930 113.0 44.1 -60.1 -42.9 12.1 60.5 21.0 48 76 A E H X S+ 0 0 84 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.903 113.7 50.6 -70.6 -37.3 11.0 57.0 22.2 49 77 A T H X S+ 0 0 4 -4,-2.2 4,-0.7 2,-0.2 -2,-0.2 0.937 114.8 40.9 -66.5 -47.5 9.1 56.2 19.0 50 78 A F H <>S+ 0 0 2 -4,-2.6 5,-2.2 1,-0.2 3,-0.3 0.820 109.6 60.5 -77.7 -23.7 12.0 57.1 16.7 51 79 A R H ><5S+ 0 0 136 -4,-1.8 3,-1.3 -5,-0.3 -1,-0.2 0.907 103.6 51.0 -60.5 -42.0 14.5 55.4 19.0 52 80 A N H 3<5S+ 0 0 78 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.712 105.7 55.2 -72.2 -18.1 12.6 52.1 18.5 53 81 A L T 3<5S- 0 0 29 -4,-0.7 -1,-0.3 -3,-0.3 -2,-0.2 0.393 121.2-111.2 -89.7 2.0 12.8 52.7 14.7 54 82 A K T < 5 + 0 0 158 -3,-1.3 -38,-0.7 1,-0.3 -37,-0.4 0.681 65.4 149.4 74.4 29.5 16.7 52.9 15.1 55 83 A Y < - 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