==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-APR-12 4EHK . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.WALTERS,J.L.SCHIPPER,P.D.SWARTZ,C.MATTOS,A.C.CLARK . 474 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18076.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 355 74.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 51 10.8 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 . 50 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 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 1 1 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 . 3 7 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 . 1 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 35 A N 0 0 97 0, 0.0 229,-2.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -14.0 21.7 4.0 29.5 2 36 A S B -a 230 0A 59 227,-0.3 229,-0.2 229,-0.0 3,-0.0 -0.975 360.0-100.2-132.9 148.2 20.5 0.4 29.9 3 37 A Y - 0 0 9 227,-2.4 2,-0.7 -2,-0.3 229,-0.3 -0.322 40.8-105.8 -63.8 144.6 17.1 -1.1 30.9 4 38 A K + 0 0 107 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.630 45.1 169.1 -71.0 113.2 16.6 -2.3 34.4 5 39 A M + 0 0 28 -2,-0.7 73,-0.2 1,-0.1 -1,-0.1 0.154 52.4 87.7-116.4 18.0 16.7 -6.1 34.2 6 40 A D + 0 0 120 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.046 50.2 128.7-112.5 32.2 16.8 -6.9 37.9 7 41 A Y S S- 0 0 76 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.314 82.0 -94.6 -63.4 166.2 13.1 -7.0 38.6 8 42 A P S S+ 0 0 112 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.835 112.1 35.9 -60.1 -32.4 12.2 -10.3 40.4 9 43 A E E -b 77 0B 82 67,-2.4 69,-2.3 1,-0.1 -2,-0.2 -0.948 68.5-143.9-121.5 141.3 11.4 -12.0 37.1 10 44 A M E - 0 0 23 38,-0.8 69,-1.8 -2,-0.4 2,-0.2 0.892 61.2-117.8 -63.9 -38.7 13.0 -11.5 33.7 11 45 A G E -b 79 0B 1 37,-0.4 39,-2.5 67,-0.2 -1,-0.2 -0.753 36.7 -39.1 132.1-175.3 9.5 -11.9 32.2 12 46 A L E -bc 80 50B 0 67,-0.5 69,-2.3 -2,-0.2 2,-0.4 -0.550 34.2-161.7 -82.4 147.8 7.4 -14.1 30.0 13 47 A C E -bc 81 51B 0 37,-2.4 39,-2.5 -2,-0.2 2,-0.5 -0.920 12.3-166.6-125.3 106.2 8.5 -15.7 26.8 14 48 A I E -bc 82 52B 1 67,-2.8 69,-3.4 -2,-0.4 2,-0.6 -0.815 1.2-167.2 -95.6 124.7 5.5 -16.7 24.7 15 49 A I E -bc 83 53B 0 37,-2.7 39,-3.1 -2,-0.5 2,-0.7 -0.948 4.4-167.5-116.0 113.6 6.3 -19.1 21.8 16 50 A I E -bc 84 54B 3 67,-3.0 69,-2.8 -2,-0.6 2,-0.7 -0.902 9.1-172.5-102.6 116.6 3.5 -19.6 19.2 17 51 A N E -bc 85 55B 2 37,-3.4 39,-2.2 -2,-0.7 2,-0.7 -0.876 4.9-174.3-118.7 97.4 4.5 -22.5 17.1 18 52 A N + 0 0 0 67,-2.7 3,-0.1 -2,-0.7 76,-0.1 -0.830 21.4 148.5-100.3 112.3 2.3 -23.2 14.0 19 53 A K + 0 0 56 -2,-0.7 11,-2.4 1,-0.3 2,-0.4 0.819 61.0 44.1-106.9 -46.0 3.2 -26.3 12.2 20 54 A N - 0 0 67 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.899 67.1-163.3-113.5 132.8 -0.0 -27.7 10.7 21 55 A F - 0 0 20 -2,-0.4 76,-0.2 6,-0.4 75,-0.1 -0.760 34.6 -85.6-116.3 157.0 -2.6 -25.6 9.0 22 56 A H >>> - 0 0 97 74,-2.9 3,-1.5 -2,-0.3 5,-0.6 -0.350 37.4-125.9 -61.6 139.5 -6.2 -26.2 8.1 23 57 A K G >45S+ 0 0 97 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.849 106.7 62.6 -55.6 -37.5 -6.5 -28.0 4.7 24 58 A S G 345S+ 0 0 129 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.756 95.5 59.6 -63.5 -25.4 -8.8 -25.4 3.3 25 59 A T G <45S- 0 0 48 -3,-1.5 -1,-0.3 71,-0.2 -2,-0.2 0.722 98.0-138.3 -74.7 -22.7 -6.1 -22.7 3.6 26 60 A G T <<5 + 0 0 65 -3,-1.3 2,-0.2 -4,-0.6 -3,-0.1 0.511 50.4 148.3 77.9 5.9 -3.9 -24.6 1.3 27 61 A M < - 0 0 39 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.3 -0.552 45.6-121.2 -81.4 137.5 -0.9 -23.8 3.5 28 62 A T - 0 0 102 -2,-0.2 2,-0.1 1,-0.1 -1,-0.1 -0.361 29.0 -99.3 -76.3 152.3 2.0 -26.4 3.8 29 63 A S - 0 0 54 1,-0.1 2,-1.2 -9,-0.1 -9,-0.2 -0.440 32.4-127.4 -69.3 142.5 3.1 -28.0 7.0 30 64 A R > - 0 0 0 -11,-2.4 3,-2.0 -2,-0.1 4,-0.2 -0.517 26.6-162.7 -98.2 70.1 6.2 -26.4 8.4 31 65 A S T 3 S+ 0 0 53 -2,-1.2 137,-0.1 1,-0.3 139,-0.1 -0.187 74.4 29.9 -51.3 131.9 8.6 -29.3 9.0 32 66 A G T >> S+ 0 0 12 135,-0.1 4,-1.3 136,-0.1 3,-0.6 0.200 84.6 109.0 101.6 -14.9 11.4 -28.4 11.3 33 67 A T H <> S+ 0 0 0 -3,-2.0 4,-2.3 1,-0.2 5,-0.2 0.822 71.2 61.1 -69.5 -27.3 9.5 -25.9 13.3 34 68 A D H 3> S+ 0 0 73 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.825 100.9 55.5 -66.2 -31.3 9.3 -28.2 16.4 35 69 A V H <> S+ 0 0 66 -3,-0.6 4,-2.1 2,-0.2 -1,-0.2 0.908 108.8 47.4 -63.2 -45.1 13.1 -28.1 16.5 36 70 A D H X S+ 0 0 0 -4,-1.3 4,-3.0 2,-0.2 5,-0.2 0.930 111.2 50.5 -58.8 -47.6 13.0 -24.2 16.6 37 71 A A H X S+ 0 0 4 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.890 112.4 46.1 -65.2 -38.5 10.4 -24.2 19.3 38 72 A A H X S+ 0 0 62 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.887 113.7 49.0 -67.8 -41.1 12.4 -26.7 21.5 39 73 A N H X S+ 0 0 59 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.918 112.2 48.8 -64.0 -43.3 15.6 -24.7 21.0 40 74 A L H X S+ 0 0 0 -4,-3.0 4,-2.7 1,-0.2 5,-0.3 0.895 108.5 54.0 -66.0 -38.5 13.9 -21.4 21.8 41 75 A R H X S+ 0 0 125 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.927 113.6 41.1 -62.0 -44.8 12.4 -22.9 25.0 42 76 A E H X S+ 0 0 85 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.915 113.8 53.4 -72.0 -42.1 15.8 -24.1 26.3 43 77 A T H X S+ 0 0 14 -4,-2.8 4,-0.8 1,-0.2 -2,-0.2 0.948 115.2 38.7 -56.2 -50.8 17.5 -20.9 25.2 44 78 A F H <>S+ 0 0 1 -4,-2.7 5,-2.6 1,-0.2 -1,-0.2 0.809 110.0 60.1 -76.0 -27.3 15.1 -18.6 27.0 45 79 A R H ><5S+ 0 0 132 -4,-2.0 3,-1.5 -5,-0.3 -1,-0.2 0.913 105.2 50.7 -60.7 -43.2 14.8 -20.9 30.0 46 80 A N H 3<5S+ 0 0 91 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.758 105.1 55.5 -66.2 -25.6 18.5 -20.5 30.5 47 81 A L T 3<5S- 0 0 26 -4,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.389 123.9-108.8 -85.6 2.9 18.0 -16.7 30.3 48 82 A K T < 5 + 0 0 168 -3,-1.5 -38,-0.8 1,-0.3 -37,-0.4 0.712 67.2 149.0 75.0 28.6 15.5 -17.1 33.2 49 83 A Y < - 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