==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-APR-09 3H0E . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR W.XU . 475 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18990.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 347 73.1 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 . 45 9.5 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 . 53 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 22.7 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 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 5 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 . 3 2 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 0 153 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0-152.1 64.1 36.6 13.2 2 35 A N + 0 0 51 231,-0.1 232,-2.7 1,-0.1 2,-0.4 0.602 360.0 52.4 -93.9 -14.3 62.5 40.0 12.3 3 36 A S B S-a 234 0A 42 230,-0.2 232,-0.2 232,-0.0 -1,-0.1 -0.962 87.7-104.6-129.4 141.8 59.6 38.6 10.2 4 37 A Y - 0 0 13 230,-2.8 2,-0.8 -2,-0.4 232,-0.3 -0.321 41.7-107.8 -58.8 139.0 56.9 36.0 10.9 5 38 A K + 0 0 111 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.618 46.6 168.0 -69.7 108.9 57.4 32.6 9.1 6 39 A M + 0 0 27 -2,-0.8 -1,-0.1 1,-0.2 73,-0.1 0.118 50.2 90.2-113.9 19.5 54.8 32.7 6.4 7 40 A D + 0 0 120 72,-0.1 -1,-0.2 71,-0.1 4,-0.1 0.023 51.9 131.2-107.8 26.8 55.9 29.8 4.3 8 41 A Y S S- 0 0 75 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.290 79.1 -95.9 -63.6 162.8 53.9 27.1 6.0 9 42 A P S S+ 0 0 106 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.841 111.4 31.3 -52.1 -36.6 51.9 24.8 3.7 10 43 A E E -b 78 0B 72 67,-2.4 69,-2.4 1,-0.1 -2,-0.2 -0.952 68.5-141.6-125.5 143.9 48.8 27.0 4.3 11 44 A M E - 0 0 26 38,-0.7 69,-1.7 -2,-0.4 2,-0.2 0.881 61.4-118.3 -65.1 -37.8 48.4 30.7 5.0 12 45 A G E -b 80 0B 1 37,-0.4 39,-2.8 67,-0.2 -1,-0.2 -0.735 36.1 -38.8 129.4-177.7 45.6 29.8 7.4 13 46 A L E -bc 81 51B 0 67,-0.6 69,-2.2 -2,-0.2 2,-0.4 -0.534 34.3-163.0 -81.9 147.8 41.9 30.3 8.0 14 47 A C E -bc 82 52B 0 37,-2.3 39,-2.6 -2,-0.2 2,-0.5 -0.873 12.3-167.0-128.4 97.8 40.0 33.5 7.4 15 48 A I E -bc 83 53B 0 67,-2.5 69,-3.5 -2,-0.4 2,-0.6 -0.747 0.4-165.5 -86.8 127.7 36.7 33.3 9.3 16 49 A I E -bc 84 54B 0 37,-3.0 39,-2.8 -2,-0.5 2,-0.7 -0.940 4.0-165.6-117.7 109.9 34.2 36.0 8.3 17 50 A I E -bc 85 55B 3 67,-3.1 69,-2.7 -2,-0.6 2,-0.7 -0.855 8.9-172.4 -96.5 113.2 31.2 36.5 10.7 18 51 A N E -bc 86 56B 1 37,-3.2 39,-2.1 -2,-0.7 2,-0.8 -0.832 5.1-176.8-113.0 94.4 28.6 38.6 8.8 19 52 A N + 0 0 1 67,-2.7 3,-0.1 -2,-0.7 76,-0.1 -0.815 22.3 145.3 -95.2 109.9 25.7 39.7 11.0 20 53 A K + 0 0 54 -2,-0.8 11,-2.0 1,-0.2 2,-0.5 0.774 60.4 48.3-109.1 -43.9 23.2 41.6 8.9 21 54 A N - 0 0 83 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.897 68.9-162.0-110.1 130.6 19.8 40.7 10.4 22 55 A F - 0 0 24 -2,-0.5 76,-0.2 6,-0.3 5,-0.1 -0.812 33.5 -84.3-115.5 149.1 19.1 40.8 14.2 23 56 A H >>> - 0 0 82 74,-2.2 3,-2.1 -2,-0.3 4,-1.0 -0.183 33.8-131.5 -47.5 130.8 16.4 39.3 16.4 24 57 A K G >45S+ 0 0 207 1,-0.3 3,-0.7 2,-0.2 -1,-0.2 0.859 106.5 66.8 -52.8 -35.6 13.3 41.5 16.4 25 58 A S G 345S+ 0 0 109 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.678 98.3 51.2 -63.2 -19.5 13.4 41.1 20.2 26 59 A T G <45S- 0 0 48 -3,-2.1 -1,-0.3 71,-0.2 -2,-0.2 0.754 96.2-140.9 -87.9 -28.4 16.7 43.1 20.3 27 60 A G T <<5 + 0 0 65 -4,-1.0 2,-0.2 -3,-0.7 -3,-0.1 0.593 47.2 149.6 77.7 10.7 15.4 46.0 18.2 28 61 A M < - 0 0 51 -5,-0.6 -6,-0.3 69,-0.2 -1,-0.3 -0.545 46.1-115.5 -77.6 143.2 18.7 46.3 16.4 29 62 A T - 0 0 98 -2,-0.2 2,-0.1 1,-0.1 -1,-0.1 -0.351 30.4 -96.0 -78.9 156.4 18.6 47.6 12.8 30 63 A S - 0 0 56 -9,-0.1 2,-1.1 1,-0.1 -9,-0.2 -0.442 33.5-127.4 -67.9 143.7 19.6 45.7 9.7 31 64 A R > - 0 0 1 -11,-2.0 3,-1.7 -2,-0.1 4,-0.2 -0.628 27.3-159.0 -99.3 78.3 23.1 46.4 8.6 32 65 A S T 3 S+ 0 0 60 -2,-1.1 140,-0.1 1,-0.2 142,-0.1 -0.265 73.0 23.8 -58.3 134.3 22.7 47.3 4.9 33 66 A G T 3> S+ 0 0 8 138,-0.2 4,-1.5 139,-0.1 3,-0.5 0.261 84.2 113.1 96.3 -10.8 25.8 47.0 2.8 34 67 A T H <> S+ 0 0 0 -3,-1.7 4,-2.7 1,-0.2 5,-0.1 0.790 72.0 60.7 -65.5 -26.8 27.5 44.4 5.0 35 68 A D H > S+ 0 0 76 -4,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.872 100.8 53.9 -67.3 -36.4 27.1 41.8 2.2 36 69 A V H > S+ 0 0 60 -3,-0.5 4,-2.5 2,-0.2 -2,-0.2 0.922 110.2 48.4 -60.0 -43.7 29.3 44.0 -0.0 37 70 A D H X S+ 0 0 0 -4,-1.5 4,-3.0 2,-0.2 5,-0.2 0.956 111.2 49.0 -57.7 -54.0 31.9 43.9 2.8 38 71 A A H X S+ 0 0 6 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.904 113.9 45.6 -56.6 -45.7 31.7 40.1 3.2 39 72 A A H X S+ 0 0 62 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.932 113.3 50.4 -62.9 -45.8 32.0 39.6 -0.5 40 73 A N H X S+ 0 0 33 -4,-2.5 4,-2.4 -5,-0.2 -2,-0.2 0.914 112.6 46.1 -58.5 -46.0 34.9 42.0 -0.8 41 74 A L H X S+ 0 0 0 -4,-3.0 4,-2.6 2,-0.2 5,-0.3 0.902 109.3 55.3 -63.9 -43.4 36.8 40.4 2.2 42 75 A R H X S+ 0 0 130 -4,-2.4 4,-1.8 -5,-0.2 -2,-0.2 0.929 112.9 41.5 -55.5 -49.1 36.2 36.9 0.7 43 76 A E H X S+ 0 0 87 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.905 113.7 52.3 -66.6 -43.7 37.8 37.9 -2.6 44 77 A T H X S+ 0 0 2 -4,-2.4 4,-0.8 1,-0.2 -2,-0.2 0.915 116.4 38.3 -60.6 -46.0 40.6 39.9 -1.0 45 78 A F H <>S+ 0 0 2 -4,-2.6 5,-2.6 2,-0.2 -1,-0.2 0.765 109.7 60.7 -80.5 -25.6 41.7 37.1 1.3 46 79 A R H ><5S+ 0 0 131 -4,-1.8 3,-1.1 -5,-0.3 -1,-0.2 0.897 105.9 50.1 -61.4 -39.5 41.1 34.4 -1.3 47 80 A N H 3<5S+ 0 0 91 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.788 104.7 55.6 -69.6 -29.1 43.7 36.2 -3.3 48 81 A L T 3<5S- 0 0 19 -4,-0.8 -1,-0.3 -5,-0.1 -2,-0.2 0.434 122.7-110.9 -81.7 -0.7 46.1 36.2 -0.4 49 82 A K T < 5 + 0 0 163 -3,-1.1 -38,-0.7 1,-0.2 -37,-0.4 0.751 66.4 148.1 77.5 29.7 45.6 32.4 -0.4 50 83 A Y < - 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