==== 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 22-MAY-06 2CNL . COMPND 2 MOLECULE: CASPASE-3 SUBUNIT P17; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.GANESAN,S.JELAKOVIC,A.J.CAMPBELL,Z.Z.LI,J.L.ASGIAN,J.C.POW . 253 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13319.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 13.4 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 . 25 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 21.3 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 . 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 0 172 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-173.8 13.7 -5.7 58.5 2 30 A G - 0 0 63 1,-0.2 2,-0.0 0, 0.0 0, 0.0 0.014 360.0 -47.9 -74.9-174.2 17.4 -5.8 58.9 3 31 A I - 0 0 164 1,-0.1 2,-0.5 2,-0.0 -1,-0.2 -0.295 53.0-157.5 -58.7 133.7 19.8 -3.0 59.8 4 32 A S + 0 0 101 1,-0.1 -1,-0.1 -3,-0.1 0, 0.0 -0.971 15.0 177.3-117.4 127.3 19.3 0.3 57.9 5 33 A L - 0 0 123 -2,-0.5 -1,-0.1 3,-0.0 -2,-0.0 0.848 17.7-155.8 -98.0 -42.5 22.2 2.7 57.6 6 34 A D + 0 0 108 1,-0.1 4,-0.1 2,-0.0 -2,-0.0 0.935 41.8 140.5 65.2 48.6 20.9 5.6 55.4 7 35 A N + 0 0 93 238,-0.1 239,-3.0 2,-0.1 2,-0.4 0.529 58.8 53.7 -97.9 -8.0 24.3 6.8 54.2 8 36 A S B S-a 246 0A 51 237,-0.3 239,-0.2 239,-0.0 -1,-0.1 -0.969 91.4 -99.2-130.7 146.0 23.3 7.5 50.6 9 37 A Y - 0 0 9 237,-2.7 2,-0.8 -2,-0.4 239,-0.3 -0.258 42.6-106.0 -59.1 142.5 20.5 9.6 49.1 10 38 A K + 0 0 107 1,-0.2 3,-0.2 74,-0.1 -1,-0.1 -0.616 47.1 168.1 -71.9 110.7 17.4 7.8 48.0 11 39 A M + 0 0 9 -2,-0.8 -1,-0.2 1,-0.1 73,-0.1 0.111 51.2 88.2-113.6 21.7 17.7 7.9 44.2 12 40 A D + 0 0 79 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.037 52.3 130.2-108.4 26.9 15.0 5.4 43.4 13 41 A Y S S- 0 0 76 -3,-0.2 71,-0.1 2,-0.2 69,-0.1 -0.263 80.1 -93.8 -68.7 167.4 12.1 7.8 43.1 14 42 A P S S+ 0 0 105 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.851 112.9 32.8 -52.3 -37.4 9.9 7.5 39.9 15 43 A E E -b 83 0B 73 67,-2.4 69,-2.4 1,-0.1 -2,-0.2 -0.934 68.2-143.5-123.4 145.9 12.0 10.2 38.3 16 44 A M E - 0 0 18 38,-0.8 69,-1.7 -2,-0.3 2,-0.2 0.855 60.2-117.1 -71.8 -34.5 15.7 11.1 38.7 17 45 A G E -b 85 0B 1 37,-0.4 39,-2.8 67,-0.2 -1,-0.3 -0.716 36.9 -41.7 127.3-177.6 14.7 14.7 38.4 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.2 -2,-0.2 2,-0.4 -0.536 32.6-161.6 -87.9 152.1 15.2 17.8 36.1 19 47 A C E -bc 87 57B 0 37,-2.4 39,-2.5 -2,-0.2 2,-0.6 -0.901 14.6-165.5-131.5 98.5 18.5 18.8 34.6 20 48 A I E -bc 88 58B 2 67,-2.8 69,-3.3 -2,-0.4 2,-0.6 -0.794 1.3-164.9 -90.7 122.2 18.1 22.5 33.6 21 49 A I E -bc 89 59B 0 37,-3.0 39,-2.3 -2,-0.6 2,-0.8 -0.934 5.8-166.1-111.2 117.5 20.8 23.7 31.2 22 50 A I E -bc 90 60B 0 67,-2.9 69,-2.5 -2,-0.6 2,-0.7 -0.902 9.8-172.8-104.1 109.7 21.2 27.4 30.7 23 51 A N E -bc 91 61B 2 37,-3.4 39,-2.4 -2,-0.8 2,-0.8 -0.862 4.6-176.7-108.4 98.9 23.4 27.9 27.6 24 52 A N + 0 0 0 67,-2.4 3,-0.1 -2,-0.7 37,-0.1 -0.847 22.2 145.8-101.0 106.7 24.4 31.5 27.1 25 53 A K + 0 0 59 -2,-0.8 11,-2.2 1,-0.2 2,-0.5 0.806 61.3 48.0-103.7 -45.5 26.4 31.9 23.9 26 54 A N - 0 0 79 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.886 67.1-165.3-107.3 129.9 25.4 35.3 22.5 27 55 A F - 0 0 22 -2,-0.5 76,-0.2 6,-0.3 75,-0.1 -0.839 33.4 -90.8-114.8 149.8 25.3 38.4 24.6 28 56 A H >>> - 0 0 87 74,-2.3 3,-2.0 -2,-0.3 5,-0.6 -0.293 32.8-126.7 -56.7 135.8 23.7 41.8 24.0 29 57 A K G >45S+ 0 0 203 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.843 107.0 67.1 -51.8 -37.9 26.1 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 0.728 95.5 55.6 -58.1 -25.0 25.4 46.8 25.0 31 59 A T G <45S- 0 0 42 -3,-2.0 -1,-0.3 71,-0.3 -2,-0.2 0.688 98.8-136.4 -82.6 -20.2 27.1 44.5 27.6 32 60 A G T <<5 + 0 0 67 -3,-1.4 2,-0.3 -4,-0.6 -3,-0.1 0.653 53.7 144.9 73.2 14.0 30.3 44.3 25.6 33 61 A M < - 0 0 41 -5,-0.6 -6,-0.3 69,-0.2 -1,-0.3 -0.694 46.4-124.6 -89.5 138.8 30.6 40.6 26.3 34 62 A T - 0 0 92 -2,-0.3 2,-0.1 1,-0.1 59,-0.1 -0.366 29.5 -96.3 -78.7 158.1 32.0 38.3 23.7 35 63 A S - 0 0 64 -9,-0.1 2,-1.0 1,-0.1 -9,-0.2 -0.433 31.8-127.4 -71.8 147.9 30.2 35.3 22.2 36 64 A R > - 0 0 4 -11,-2.2 3,-2.0 -2,-0.1 4,-0.2 -0.598 27.2-161.5-100.7 73.8 31.2 32.0 23.9 37 65 A S T 3 S+ 0 0 38 -2,-1.0 149,-0.1 1,-0.3 217,-0.1 -0.248 74.2 28.4 -55.6 134.2 32.2 29.8 20.9 38 66 A G T >> S+ 0 0 13 146,-0.1 4,-1.3 147,-0.1 3,-0.5 0.236 84.3 110.3 98.5 -12.9 32.1 26.1 21.7 39 67 A T H <> S+ 0 0 0 -3,-2.0 4,-2.7 1,-0.2 5,-0.2 0.821 71.4 61.8 -66.2 -28.1 29.4 26.3 24.4 40 68 A D H 3> S+ 0 0 70 -4,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.871 99.9 54.9 -64.6 -34.5 27.0 24.5 22.1 41 69 A V H <> S+ 0 0 64 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.914 110.0 47.1 -62.6 -42.1 29.3 21.5 22.2 42 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.6 2,-0.2 -2,-0.2 0.927 111.3 50.6 -63.6 -47.1 29.1 21.6 26.0 43 71 A A H X S+ 0 0 8 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.899 113.0 45.2 -59.7 -43.0 25.3 22.0 26.0 44 72 A A H X S+ 0 0 62 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.898 112.1 51.3 -68.1 -41.0 24.9 19.0 23.7 45 73 A N H X S+ 0 0 38 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.911 111.7 48.2 -63.0 -42.6 27.4 16.9 25.6 46 74 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.922 109.2 52.7 -64.5 -44.3 25.5 17.6 28.8 47 75 A R H X S+ 0 0 154 -4,-2.2 4,-1.5 1,-0.2 -2,-0.2 0.925 114.2 42.1 -57.6 -46.4 22.1 16.9 27.3 48 76 A E H X S+ 0 0 72 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.916 114.7 50.8 -67.4 -44.4 23.3 13.4 26.1 49 77 A T H X S+ 0 0 4 -4,-2.6 4,-0.6 1,-0.2 -2,-0.2 0.930 116.1 39.3 -60.7 -48.6 25.2 12.6 29.3 50 78 A F H <>S+ 0 0 4 -4,-2.8 5,-2.6 1,-0.2 -1,-0.2 0.758 109.1 62.4 -75.9 -22.4 22.3 13.4 31.7 51 79 A R H ><5S+ 0 0 129 -4,-1.5 3,-1.6 -5,-0.3 -1,-0.2 0.926 103.5 50.1 -63.9 -43.8 19.8 11.9 29.3 52 80 A N H 3<5S+ 0 0 76 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.689 105.0 56.6 -68.8 -18.5 21.6 8.6 29.8 53 81 A L T 3<5S- 0 0 27 -4,-0.6 -1,-0.3 -3,-0.2 -2,-0.2 0.347 122.2-110.4 -91.6 4.0 21.4 9.1 33.6 54 82 A K T < 5 + 0 0 158 -3,-1.6 -38,-0.8 1,-0.2 -37,-0.4 0.737 65.9 149.9 74.3 28.3 17.7 9.3 33.1 55 83 A Y < - 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