==== 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 17-AUG-06 2J31 . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.FEENEY,C.POP,P.SWARTZ,C.MATTOS,A.C.CLARK . 244 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12184.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 13.9 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 . 27 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 22.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 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 . 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 0 172 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 173.5 13.4 48.1 37.5 2 30 A G - 0 0 63 1,-0.2 2,-0.0 0, 0.0 0, 0.0 0.018 360.0 -51.6 -73.9-176.2 17.2 48.1 37.2 3 31 A I - 0 0 170 1,-0.1 2,-0.4 0, 0.0 -1,-0.2 -0.304 57.2-155.2 -59.0 133.1 19.6 45.3 36.3 4 32 A S - 0 0 104 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.937 5.1-158.4-117.8 138.0 19.0 42.1 38.3 5 33 A L - 0 0 132 -2,-0.4 3,-0.2 1,-0.0 0, 0.0 -0.879 9.9-162.6-113.2 147.8 21.5 39.4 39.0 6 34 A D + 0 0 101 -2,-0.3 4,-0.1 1,-0.1 -1,-0.0 -0.239 55.1 115.1-122.3 43.9 20.7 35.8 39.9 7 35 A N + 0 0 81 227,-0.1 228,-2.8 2,-0.1 2,-0.3 0.493 68.1 55.1 -92.1 -5.8 24.1 34.8 41.4 8 36 A S B S-a 235 0A 34 226,-0.3 228,-0.2 -3,-0.2 2,-0.1 -0.959 88.3-103.4-131.3 147.3 23.0 34.2 45.0 9 37 A Y - 0 0 12 226,-2.6 2,-0.7 -2,-0.3 228,-0.3 -0.393 40.6-109.9 -65.3 142.8 20.3 32.1 46.6 10 38 A K + 0 0 107 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.678 44.3 169.5 -75.1 111.9 17.2 34.0 47.7 11 39 A M + 0 0 7 -2,-0.7 -1,-0.1 1,-0.1 73,-0.1 0.098 53.3 88.9-112.9 22.7 17.5 33.8 51.5 12 40 A D + 0 0 99 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.006 51.8 131.1-108.8 24.8 14.8 36.4 52.2 13 41 A Y S S- 0 0 85 2,-0.2 71,-0.2 -3,-0.2 70,-0.1 -0.287 80.3 -94.0 -66.8 165.2 11.8 33.9 52.4 14 42 A P S S+ 0 0 107 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.827 113.2 31.3 -52.7 -32.3 9.6 34.4 55.5 15 43 A E E -b 83 0B 79 67,-2.3 69,-2.1 1,-0.1 -2,-0.2 -0.955 69.5-141.5-128.8 146.3 11.6 31.6 57.2 16 44 A M E - 0 0 18 38,-0.8 69,-1.8 -2,-0.3 2,-0.2 0.869 59.6-115.5 -71.1 -36.2 15.3 30.7 56.9 17 45 A G E -b 85 0B 1 37,-0.4 39,-2.8 67,-0.2 -1,-0.3 -0.713 37.3 -43.9 128.4 179.6 14.3 27.0 57.2 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.4 -2,-0.2 2,-0.4 -0.539 34.6-160.9 -85.5 149.1 14.8 24.0 59.5 19 47 A C E -bc 87 57B 0 37,-2.3 39,-2.7 -2,-0.2 2,-0.6 -0.912 12.7-166.0-129.6 97.9 18.1 23.0 61.1 20 48 A I E -bc 88 58B 0 67,-2.9 69,-3.5 -2,-0.4 2,-0.6 -0.806 1.6-167.6 -89.5 122.1 17.8 19.4 62.1 21 49 A I E -bc 89 59B 0 37,-2.6 39,-3.3 -2,-0.6 2,-0.8 -0.949 4.1-166.0-113.8 113.0 20.6 18.3 64.5 22 50 A I E -bc 90 60B 2 67,-3.1 69,-2.6 -2,-0.6 2,-0.7 -0.889 9.0-172.3-100.6 110.1 20.9 14.5 65.1 23 51 A N E -bc 91 61B 1 37,-3.7 39,-2.5 -2,-0.8 2,-0.8 -0.865 5.2-177.0-109.1 99.8 23.1 14.0 68.1 24 52 A N + 0 0 1 67,-2.7 3,-0.1 -2,-0.7 76,-0.1 -0.851 23.0 143.8-101.5 107.6 24.1 10.4 68.7 25 53 A K + 0 0 52 -2,-0.8 11,-2.0 1,-0.2 2,-0.5 0.788 60.5 52.3-106.2 -44.8 26.2 10.0 71.9 26 54 A N - 0 0 79 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.874 66.8-167.1-105.6 124.2 25.0 6.7 73.4 27 55 A F - 0 0 23 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.776 32.6 -92.0-110.4 150.7 25.0 3.5 71.4 28 56 A H >>> - 0 0 86 74,-2.4 3,-1.9 -2,-0.3 4,-0.6 -0.328 32.9-125.7 -59.0 136.6 23.4 0.1 72.1 29 57 A K G >45S+ 0 0 204 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.833 107.5 66.0 -52.2 -36.8 25.8 -2.3 73.8 30 58 A S G 345S+ 0 0 111 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.725 95.7 56.9 -60.0 -25.0 25.2 -4.8 71.1 31 59 A T G <45S- 0 0 43 -3,-1.9 -1,-0.3 71,-0.2 -2,-0.2 0.729 97.9-137.8 -79.4 -25.0 26.8 -2.6 68.5 32 60 A G T <<5 + 0 0 67 -3,-1.1 2,-0.4 -4,-0.6 -3,-0.1 0.651 52.2 145.4 75.6 14.8 30.1 -2.4 70.4 33 61 A M < - 0 0 43 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.3 -0.727 46.7-123.3 -91.3 135.2 30.3 1.3 69.7 34 62 A T - 0 0 93 -2,-0.4 2,-0.1 1,-0.1 59,-0.1 -0.275 31.2 -96.3 -72.2 156.9 31.8 3.7 72.3 35 63 A S - 0 0 55 -9,-0.1 2,-1.2 1,-0.1 -9,-0.2 -0.477 32.4-126.0 -72.5 143.8 30.0 6.8 73.7 36 64 A R > - 0 0 0 -11,-2.0 3,-2.0 -2,-0.1 4,-0.2 -0.552 28.4-163.0 -96.1 72.7 30.8 10.0 71.9 37 65 A S T 3 S+ 0 0 47 -2,-1.2 136,-0.1 1,-0.3 138,-0.1 -0.238 73.7 29.0 -55.7 132.9 31.9 12.3 74.8 38 66 A G T >> S+ 0 0 6 135,-0.1 4,-1.3 134,-0.1 3,-0.6 0.179 85.8 107.8 100.3 -14.8 31.9 15.9 73.9 39 67 A T H <> S+ 0 0 0 -3,-2.0 4,-2.6 1,-0.2 5,-0.1 0.767 71.8 61.5 -67.9 -25.0 29.2 15.7 71.3 40 68 A D H 3> S+ 0 0 76 -4,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.838 100.9 54.0 -69.3 -31.4 26.7 17.4 73.5 41 69 A V H <> S+ 0 0 65 -3,-0.6 4,-2.4 2,-0.2 -1,-0.2 0.916 109.7 48.4 -66.3 -41.0 28.9 20.5 73.5 42 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.8 2,-0.2 5,-0.2 0.943 110.1 50.5 -62.3 -49.0 28.8 20.3 69.7 43 71 A A H X S+ 0 0 6 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.888 114.0 45.0 -57.3 -41.1 25.0 20.0 69.7 44 72 A A H X S+ 0 0 60 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.872 111.9 51.4 -70.7 -39.9 24.6 23.0 72.0 45 73 A N H X S+ 0 0 56 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.930 112.8 46.8 -63.0 -44.3 27.1 25.1 70.0 46 74 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.881 108.8 54.1 -65.4 -41.5 25.2 24.3 66.8 47 75 A R H X S+ 0 0 127 -4,-2.0 4,-1.5 -5,-0.2 -1,-0.2 0.934 113.5 42.2 -59.7 -46.7 21.8 25.1 68.3 48 76 A E H X S+ 0 0 85 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.906 114.2 52.1 -67.2 -42.6 23.0 28.5 69.4 49 77 A T H X S+ 0 0 12 -4,-2.5 4,-0.7 1,-0.2 -2,-0.2 0.948 114.5 40.2 -60.5 -51.0 24.9 29.2 66.2 50 78 A F H <>S+ 0 0 1 -4,-2.8 5,-2.7 1,-0.2 -1,-0.2 0.765 108.8 61.3 -73.0 -22.5 21.9 28.4 63.9 51 79 A R H ><5S+ 0 0 131 -4,-1.5 3,-1.6 -5,-0.3 -1,-0.2 0.913 103.9 50.3 -66.3 -42.3 19.5 30.2 66.3 52 80 A N H 3<5S+ 0 0 82 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.701 106.6 55.3 -68.8 -19.2 21.4 33.4 65.7 53 81 A L T 3<5S- 0 0 22 -4,-0.7 -1,-0.3 -5,-0.1 -2,-0.2 0.382 120.9-113.2 -91.5 1.7 21.1 32.7 61.9 54 82 A K T < 5 + 0 0 153 -3,-1.6 -38,-0.8 1,-0.2 -37,-0.4 0.744 63.8 150.7 72.8 28.0 17.3 32.5 62.4 55 83 A Y < - 0 0 12 -5,-2.7 2,-1.3 -39,-0.2 -1,-0.2 -0.627 55.4-117.2 -88.6 149.8 16.9 28.8 61.7 56 84 A E E -c 18 0B 84 -39,-2.8 -37,-2.3 -2,-0.2 2,-0.3 -0.758 42.1-156.1 -84.9 95.9 14.1 26.8 63.2 57 85 A V E -c 19 0B 29 -2,-1.3 2,-0.5 -39,-0.2 -37,-0.2 -0.613 17.8-174.4 -82.5 133.5 16.4 24.4 65.1 58 86 A R E -c 20 0B 62 -39,-2.7 -37,-2.6 -2,-0.3 2,-0.5 -0.952 10.6-157.7-128.3 107.4 15.2 20.9 66.1 59 87 A N E -c 21 0B 41 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.762 9.4-173.1 -88.7 128.5 17.7 18.9 68.3 60 88 A K E -c 22 0B 79 -39,-3.3 -37,-3.7 -2,-0.5 2,-0.4 -0.984 6.8-157.0-122.5 132.2 17.3 15.1 68.2 61 89 A N E -c 23 0B 93 -2,-0.4 -37,-0.2 -39,-0.2 -39,-0.0 -0.904 59.3 -10.0-118.0 140.0 19.3 12.8 70.6 62 90 A D S S- 0 0 54 -39,-2.5 2,-0.3 -2,-0.4 -1,-0.2 0.905 74.6-178.1 45.9 64.2 20.3 9.2 70.4 63 91 A L - 0 0 19 -3,-0.2 39,-2.1 1,-0.1 -1,-0.2 -0.711 22.5-128.4 -94.4 140.0 18.1 8.0 67.4 64 92 A T > - 0 0 25 -2,-0.3 4,-2.4 37,-0.3 5,-0.2 -0.275 34.6-101.0 -73.7 168.9 18.0 4.5 66.2 65 93 A R H > S+ 0 0 106 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.871 126.4 50.8 -60.8 -34.9 18.6 3.8 62.4 66 94 A E H > S+ 0 0 105 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.885 109.9 49.3 -69.4 -40.3 14.8 3.4 62.0 67 95 A E H > S+ 0 0 85 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.865 108.7 52.8 -66.9 -38.6 14.2 6.7 63.8 68 96 A I H X S+ 0 0 2 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.959 112.8 44.0 -61.6 -50.3 16.7 8.6 61.7 69 97 A V H X S+ 0 0 19 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.913 115.3 48.2 -60.9 -44.6 15.1 7.4 58.5 70 98 A E H X S+ 0 0 100 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.895 112.6 49.4 -63.1 -42.1 11.6 8.1 59.8 71 99 A L H X S+ 0 0 25 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.946 112.9 44.8 -62.6 -52.3 12.6 11.6 60.9 72 100 A M H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.868 113.4 51.5 -62.6 -36.1 14.2 12.6 57.7 73 101 A R H X S+ 0 0 88 -4,-2.2 4,-0.8 -5,-0.2 -1,-0.2 0.932 112.3 46.0 -66.5 -44.6 11.3 11.1 55.7 74 102 A D H >< S+ 0 0 81 -4,-2.4 3,-0.7 1,-0.2 4,-0.5 0.910 112.5 50.2 -63.6 -44.5 8.8 13.1 57.8 75 103 A V H >< S+ 0 0 2 -4,-2.7 3,-1.2 1,-0.3 -1,-0.2 0.898 107.4 54.1 -61.5 -40.5 10.8 16.3 57.5 76 104 A S H 3< S+ 0 0 14 -4,-2.2 -1,-0.3 1,-0.3 46,-0.2 0.681 104.7 57.0 -69.1 -18.0 11.1 15.9 53.7 77 105 A K T << S+ 0 0 152 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.524 86.0 101.6 -88.8 -8.6 7.3 15.7 53.6 78 106 A E S < S- 0 0 53 -3,-1.2 2,-0.9 -4,-0.5 44,-0.2 -0.304 86.4-101.7 -71.0 162.1 6.8 19.0 55.3 79 107 A D + 0 0 114 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.797 40.4 174.0 -89.2 107.2 5.8 22.1 53.3 80 108 A H > + 0 0 0 -2,-0.9 3,-2.1 1,-0.2 -1,-0.1 0.180 40.7 118.6 -97.7 16.1 9.0 24.1 52.9 81 109 A S T 3 S+ 0 0 50 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.811 78.9 42.0 -51.4 -38.2 7.4 26.6 50.6 82 110 A K T 3 S+ 0 0 128 -3,-0.3 -67,-2.3 -69,-0.1 2,-0.4 0.320 99.5 94.6 -94.8 9.5 8.1 29.6 53.0 83 111 A R E < -b 15 0B 25 -3,-2.1 -67,-0.2 39,-0.2 -66,-0.2 -0.822 61.9-152.0-106.2 141.1 11.6 28.4 53.9 84 112 A S E S- 0 0 0 -69,-2.1 2,-0.3 -2,-0.4 -67,-0.2 0.794 72.8 -17.4 -78.0 -30.3 14.8 29.6 52.2 85 113 A S E -b 17 0B 0 -69,-1.8 -67,-0.6 41,-0.2 2,-0.3 -0.878 57.4-116.9-158.4-173.4 16.8 26.5 52.9 86 114 A F E -bd 18 128B 0 41,-2.0 43,-3.1 -2,-0.3 2,-0.4 -0.994 20.1-170.0-144.2 133.7 17.3 23.3 54.8 87 115 A V E -bd 19 129B 0 -69,-2.4 -67,-2.9 -2,-0.3 2,-0.4 -0.987 4.1-178.6-128.4 135.1 20.1 22.3 57.1 88 116 A C E -bd 20 130B 0 41,-2.6 43,-2.8 -2,-0.4 2,-0.5 -0.993 7.0-165.4-133.4 123.6 20.8 18.9 58.6 89 117 A V E -bd 21 131B 0 -69,-3.5 -67,-3.1 -2,-0.4 2,-0.5 -0.955 3.6-163.4-112.5 126.6 23.7 18.2 61.0 90 118 A L E +bd 22 132B 2 41,-3.0 43,-3.0 -2,-0.5 2,-0.5 -0.950 8.5 179.9-113.4 119.6 24.7 14.6 61.7 91 119 A L E +bd 23 133B 1 -69,-2.6 -67,-2.7 -2,-0.5 2,-0.3 -0.947 39.4 89.1-120.1 106.8 26.9 13.9 64.8 92 120 A S S S- 0 0 2 41,-2.1 43,-0.3 -2,-0.5 2,-0.2 -0.949 77.3 -59.6-172.7-174.8 27.7 10.2 65.2 93 121 A H + 0 0 18 -2,-0.3 7,-2.6 7,-0.3 2,-0.3 -0.499 62.2 162.6 -78.1 161.2 30.1 7.4 64.4 94 122 A G E -G 99 0C 10 152,-1.2 43,-0.3 5,-0.2 2,-0.3 -0.990 34.5-146.8-169.5 173.8 30.5 6.6 60.7 95 123 A E E > -G 98 0C 106 3,-1.5 3,-2.6 -2,-0.3 2,-0.1 -0.816 64.2 -53.2-137.9 174.5 32.3 5.0 57.8 96 124 A E T 3 S- 0 0 89 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.386 130.7 -1.3 -58.9 119.4 32.6 6.2 54.2 97 125 A G T 3 S+ 0 0 26 1,-0.2 11,-2.3 -2,-0.1 12,-0.5 0.536 118.7 97.2 76.9 9.8 29.0 6.9 53.2 98 126 A I E < -GH 95 107C 43 -3,-2.6 -3,-1.5 9,-0.2 2,-0.4 -0.983 47.8-170.5-135.4 142.1 27.5 5.7 56.5 99 127 A I E -GH 94 106C 3 7,-2.4 7,-1.9 -2,-0.4 2,-0.5 -0.972 30.1-121.9-124.9 138.5 26.3 7.4 59.6 100 128 A F E - 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