==== 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 12-APR-06 2DKO . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.R.E.MITTL,R.GANESAN,S.JELAKOVIC,M.G.GRUTTER . 253 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13125.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 177 70.0 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 . 21 8.3 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 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 21.7 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 0 2 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 0 184 0, 0.0 3,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0-179.7 13.7 -5.7 58.6 2 30 A G - 0 0 59 1,-0.2 2,-0.0 0, 0.0 0, 0.0 -0.082 360.0 -49.9 -76.2-179.2 17.4 -5.8 58.8 3 31 A I - 0 0 160 1,-0.1 2,-0.4 2,-0.0 -1,-0.2 -0.305 52.1-156.6 -56.1 132.6 19.7 -3.1 59.7 4 32 A S - 0 0 90 -3,-0.1 -1,-0.1 1,-0.1 0, 0.0 -0.935 11.7-178.2-112.8 124.1 19.1 0.2 57.8 5 33 A L - 0 0 124 -2,-0.4 -1,-0.1 3,-0.0 -2,-0.0 0.661 16.1-154.0-100.7 -17.8 22.1 2.7 57.5 6 34 A D + 0 0 111 1,-0.1 4,-0.1 238,-0.0 -2,-0.0 0.878 46.7 134.0 43.5 44.5 20.9 5.8 55.6 7 35 A N + 0 0 95 237,-0.1 238,-2.8 1,-0.1 2,-0.4 0.638 60.6 54.9 -93.5 -8.7 24.3 6.8 54.2 8 36 A S B S-a 245 0A 57 236,-0.2 238,-0.2 238,-0.0 -1,-0.1 -0.966 89.3-103.9-130.0 144.1 23.2 7.5 50.6 9 37 A Y - 0 0 10 236,-2.8 2,-0.6 -2,-0.4 238,-0.3 -0.357 42.6-105.1 -60.9 143.3 20.5 9.7 49.1 10 38 A K + 0 0 106 1,-0.1 3,-0.2 236,-0.1 -1,-0.1 -0.562 46.3 169.2 -68.4 115.4 17.4 7.8 48.0 11 39 A M + 0 0 8 -2,-0.6 -1,-0.1 1,-0.2 73,-0.1 0.090 53.5 86.6-121.0 18.1 17.7 7.8 44.2 12 40 A D + 0 0 80 72,-0.1 -1,-0.2 71,-0.1 4,-0.1 0.032 52.3 129.5-113.5 25.7 14.9 5.4 43.4 13 41 A Y S S- 0 0 78 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.282 81.3 -93.4 -60.0 164.9 12.0 7.8 43.2 14 42 A P S S+ 0 0 110 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.813 112.4 33.7 -54.3 -31.1 9.9 7.5 40.1 15 43 A E E -b 83 0B 78 67,-2.0 69,-2.3 1,-0.1 -2,-0.2 -0.968 68.6-142.7-129.2 140.5 12.0 10.2 38.4 16 44 A M E - 0 0 19 38,-0.7 69,-1.4 -2,-0.4 2,-0.2 0.887 60.3-117.2 -64.3 -39.8 15.6 11.1 38.7 17 45 A G E -b 85 0B 1 37,-0.4 39,-2.7 67,-0.2 -1,-0.2 -0.730 37.2 -40.8 128.7-177.5 14.6 14.7 38.4 18 46 A L E -bc 86 56B 0 67,-0.5 69,-2.4 -2,-0.2 2,-0.4 -0.603 33.8-162.4 -81.9 147.9 15.1 17.8 36.2 19 47 A C E -bc 87 57B 0 37,-2.6 39,-2.6 -2,-0.2 2,-0.5 -0.937 14.2-167.3-126.1 102.2 18.3 18.8 34.6 20 48 A I E -bc 88 58B 1 67,-2.7 69,-3.2 -2,-0.4 2,-0.5 -0.832 0.2-165.5 -95.2 123.4 18.0 22.4 33.6 21 49 A I E -bc 89 59B 0 37,-2.8 39,-2.6 -2,-0.5 2,-0.7 -0.962 5.9-165.8-112.9 119.7 20.7 23.7 31.3 22 50 A I E -bc 90 60B 3 67,-2.9 69,-2.7 -2,-0.5 2,-0.7 -0.937 10.4-173.1-105.2 109.1 21.1 27.4 30.7 23 51 A N E -bc 91 61B 2 37,-3.2 39,-2.2 -2,-0.7 2,-0.8 -0.879 4.1-175.6-111.4 96.4 23.3 27.9 27.7 24 52 A N + 0 0 1 67,-2.7 3,-0.1 -2,-0.7 76,-0.1 -0.848 22.4 146.4-100.0 109.8 24.3 31.5 27.2 25 53 A K + 0 0 59 -2,-0.8 11,-2.3 1,-0.3 2,-0.5 0.802 60.3 47.8-104.4 -46.5 26.2 31.9 24.0 26 54 A N - 0 0 77 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.923 67.6-162.3-113.1 125.5 25.3 35.3 22.5 27 55 A F - 0 0 22 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.751 33.4 -92.4-109.8 147.9 25.2 38.5 24.7 28 56 A H >>> - 0 0 85 74,-2.7 3,-1.8 -2,-0.3 5,-0.6 -0.352 34.5-125.5 -57.3 141.2 23.5 41.8 24.0 29 57 A K G >45S+ 0 0 207 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.856 107.1 67.1 -61.5 -36.5 25.9 44.1 22.3 30 58 A S G 345S+ 0 0 109 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.724 93.7 58.8 -55.9 -24.0 25.3 46.7 25.0 31 59 A T G <45S- 0 0 40 -3,-1.8 -1,-0.3 71,-0.2 -2,-0.2 0.714 98.0-134.3 -82.5 -21.8 27.0 44.5 27.6 32 60 A G T <<5 + 0 0 69 -3,-1.5 2,-0.3 -4,-0.5 -3,-0.1 0.488 55.7 143.0 82.7 3.0 30.3 44.3 25.8 33 61 A M < - 0 0 36 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.3 -0.591 47.9-121.9 -90.8 143.0 30.5 40.6 26.4 34 62 A T - 0 0 86 -2,-0.3 2,-0.1 1,-0.1 59,-0.1 -0.322 28.9 -99.0 -75.4 153.3 31.9 38.2 23.9 35 63 A S - 0 0 56 1,-0.1 2,-1.1 -9,-0.1 -9,-0.2 -0.423 33.4-127.1 -66.2 144.2 30.1 35.3 22.2 36 64 A R > - 0 0 0 -11,-2.3 3,-2.3 -2,-0.1 4,-0.2 -0.493 26.2-163.1-100.8 68.8 31.0 32.0 23.9 37 65 A S T 3 S+ 0 0 46 -2,-1.1 146,-0.1 1,-0.3 148,-0.1 -0.232 75.0 30.1 -54.6 133.8 32.1 29.8 21.0 38 66 A G T >> S+ 0 0 11 145,-0.1 4,-1.5 146,-0.1 3,-0.6 0.121 85.1 108.4 100.4 -15.9 32.1 26.1 22.0 39 67 A T H <> S+ 0 0 0 -3,-2.3 4,-2.7 1,-0.2 5,-0.2 0.809 73.3 58.2 -66.4 -30.3 29.3 26.4 24.5 40 68 A D H 3> S+ 0 0 70 -4,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.862 102.8 54.7 -65.5 -32.2 26.8 24.5 22.2 41 69 A V H <> S+ 0 0 68 -3,-0.6 4,-2.4 2,-0.2 -1,-0.2 0.921 110.8 46.3 -59.1 -48.5 29.2 21.5 22.2 42 70 A D H X S+ 0 0 1 -4,-1.5 4,-2.7 2,-0.2 -2,-0.2 0.934 112.0 49.4 -57.5 -51.0 29.0 21.6 26.0 43 71 A A H X S+ 0 0 8 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.897 112.9 46.8 -63.2 -39.3 25.2 22.0 26.1 44 72 A A H X S+ 0 0 61 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.908 111.9 51.1 -67.1 -40.7 24.8 19.0 23.6 45 73 A N H X S+ 0 0 52 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.933 111.5 48.0 -63.6 -43.0 27.2 16.9 25.6 46 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 5,-0.3 0.904 108.2 53.7 -62.3 -43.3 25.4 17.6 28.8 47 75 A R H X S+ 0 0 137 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.941 113.4 43.5 -59.1 -44.7 22.0 16.8 27.4 48 76 A E H X S+ 0 0 72 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.929 114.5 49.5 -62.8 -44.5 23.2 13.4 26.2 49 77 A T H X S+ 0 0 5 -4,-2.6 4,-0.8 1,-0.2 -2,-0.2 0.946 115.3 41.8 -64.4 -47.8 25.1 12.7 29.4 50 78 A F H <>S+ 0 0 2 -4,-2.9 5,-2.4 1,-0.2 3,-0.4 0.841 109.4 59.3 -73.4 -30.0 22.2 13.5 31.7 51 79 A R H ><5S+ 0 0 131 -4,-2.2 3,-1.6 -5,-0.3 -1,-0.2 0.919 104.0 52.0 -57.1 -43.3 19.7 11.8 29.3 52 80 A N H 3<5S+ 0 0 69 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.744 105.7 54.3 -70.2 -19.0 21.6 8.6 29.8 53 81 A L T 3<5S- 0 0 29 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.409 122.4-110.2 -92.2 2.6 21.4 9.1 33.6 54 82 A K T < 5 + 0 0 156 -3,-1.6 -38,-0.7 1,-0.3 -37,-0.4 0.695 66.1 149.1 77.8 27.9 17.6 9.3 33.2 55 83 A Y < - 0 0 11 -5,-2.4 2,-1.0 -39,-0.2 -1,-0.3 -0.611 55.3-118.1 -82.8 151.0 17.2 13.0 34.0 56 84 A E E -c 18 0B 78 -39,-2.7 -37,-2.6 -2,-0.2 2,-0.5 -0.761 39.7-154.6 -83.2 100.4 14.4 15.1 32.4 57 85 A V E -c 19 0B 27 -2,-1.0 2,-0.5 -39,-0.2 -37,-0.2 -0.726 17.5-178.0 -89.7 130.7 16.7 17.6 30.5 58 86 A R E -c 20 0B 74 -39,-2.6 -37,-2.8 -2,-0.5 2,-0.4 -0.987 9.6-160.8-123.5 123.3 15.4 21.0 29.7 59 87 A N E -c 21 0B 42 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.807 8.5-175.5-104.1 141.9 17.6 23.3 27.7 60 88 A K E -c 22 0B 107 -39,-2.6 -37,-3.2 -2,-0.4 2,-0.4 -0.999 10.6-154.6-133.1 133.5 17.3 27.1 27.5 61 89 A N E -c 23 0B 88 -2,-0.4 -37,-0.2 -39,-0.2 -39,-0.0 -0.896 62.1 -4.2-108.8 141.7 19.5 29.3 25.3 62 90 A D S S- 0 0 54 -39,-2.2 2,-0.4 -2,-0.4 -1,-0.2 0.924 75.8-179.4 53.4 59.5 20.5 32.9 25.5 63 91 A L - 0 0 17 -3,-0.2 39,-2.2 1,-0.1 -1,-0.2 -0.730 23.3-128.9 -93.8 137.1 18.4 34.0 28.5 64 92 A T > - 0 0 23 -2,-0.4 4,-2.4 37,-0.3 5,-0.2 -0.262 34.7-101.7 -66.2 165.7 18.3 37.5 30.0 65 93 A R H > S+ 0 0 94 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.901 125.9 50.9 -57.9 -38.4 18.9 38.0 33.7 66 94 A E H > S+ 0 0 116 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.906 109.7 49.6 -67.5 -38.8 15.2 38.4 34.1 67 95 A E H > S+ 0 0 82 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.867 108.5 53.1 -65.9 -38.4 14.5 35.2 32.2 68 96 A I H X S+ 0 0 2 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.950 111.9 45.1 -58.6 -50.8 17.0 33.2 34.3 69 97 A V H X S+ 0 0 14 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.934 114.0 49.1 -63.1 -43.0 15.3 34.4 37.5 70 98 A E H X S+ 0 0 105 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.905 111.6 50.0 -61.9 -43.1 11.8 33.6 36.2 71 99 A L H X S+ 0 0 27 -4,-2.5 4,-3.1 1,-0.2 5,-0.2 0.928 113.0 44.3 -60.4 -48.6 12.9 30.2 35.0 72 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.890 113.1 51.5 -67.9 -37.1 14.4 29.2 38.3 73 101 A R H X S+ 0 0 95 -4,-2.6 4,-1.1 -5,-0.2 -2,-0.2 0.973 113.2 45.7 -58.3 -50.2 11.5 30.6 40.3 74 102 A D H >X S+ 0 0 79 -4,-2.8 3,-0.8 1,-0.2 4,-0.6 0.931 113.1 48.5 -60.7 -45.1 9.1 28.6 38.1 75 103 A V H >< S+ 0 0 2 -4,-3.1 3,-1.3 1,-0.3 -1,-0.2 0.908 108.5 54.1 -62.5 -39.3 11.1 25.4 38.3 76 104 A S H 3< S+ 0 0 10 -4,-2.4 -1,-0.3 1,-0.3 46,-0.2 0.721 105.2 56.3 -67.3 -20.7 11.4 25.8 42.1 77 105 A K H << S+ 0 0 152 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.479 86.2 102.4 -91.7 -5.3 7.6 26.0 42.3 78 106 A E S << S- 0 0 55 -3,-1.3 2,-0.9 -4,-0.6 44,-0.2 -0.337 87.2-101.5 -65.3 159.4 7.0 22.7 40.5 79 107 A D + 0 0 113 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.795 42.2 173.3 -83.3 104.8 6.1 19.7 42.5 80 108 A H > + 0 0 0 -2,-0.9 3,-2.0 1,-0.2 -1,-0.1 0.151 41.0 117.6 -95.2 14.4 9.3 17.7 42.8 81 109 A S T 3 S+ 0 0 61 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.807 78.7 43.3 -56.5 -34.8 7.8 15.1 45.2 82 110 A K T 3 S+ 0 0 144 -3,-0.3 -67,-2.0 -69,-0.1 2,-0.4 0.271 99.6 93.4 -94.1 11.4 8.3 12.2 42.8 83 111 A R E < -b 15 0B 28 -3,-2.0 -67,-0.2 39,-0.2 -66,-0.2 -0.843 62.3-152.4-108.9 139.3 11.8 13.3 41.8 84 112 A S E S- 0 0 1 -69,-2.3 2,-0.3 -2,-0.4 -67,-0.2 0.778 72.3 -13.7 -78.5 -27.7 15.0 12.1 43.4 85 113 A S E -b 17 0B 0 -69,-1.4 -67,-0.5 -70,-0.2 2,-0.3 -0.890 58.5-121.2-164.2 176.4 17.2 15.2 42.8 86 114 A F E -bd 18 128B 0 41,-1.9 43,-3.1 -2,-0.3 2,-0.4 -0.993 19.2-169.7-141.8 135.2 17.6 18.4 40.9 87 115 A V E -bd 19 129B 0 -69,-2.4 -67,-2.7 -2,-0.3 2,-0.4 -0.997 4.0-178.4-125.8 134.3 20.4 19.5 38.6 88 116 A C E -bd 20 130B 0 41,-2.6 43,-2.8 -2,-0.4 2,-0.5 -0.999 7.2-164.6-129.3 130.9 21.0 22.9 37.1 89 117 A V E -bd 21 131B 0 -69,-3.2 -67,-2.9 -2,-0.4 2,-0.5 -0.964 2.8-163.9-115.4 128.1 23.9 23.7 34.7 90 118 A L E -bd 22 132B 2 41,-2.8 43,-2.7 -2,-0.5 2,-0.5 -0.965 7.8-179.3-115.4 119.9 24.9 27.2 34.0 91 119 A L E +bd 23 133B 1 -69,-2.7 -67,-2.7 -2,-0.5 2,-0.3 -0.952 39.7 93.1-118.9 106.5 27.1 28.0 31.0 92 120 A S S S- 0 0 2 41,-2.2 43,-0.3 -2,-0.5 2,-0.1 -0.972 77.3 -61.3-166.2 179.5 27.9 31.7 30.7 93 121 A H + 0 0 20 -2,-0.3 7,-2.7 7,-0.2 2,-0.3 -0.469 62.3 167.3 -67.9 159.3 30.3 34.5 31.5 94 122 A G E -G 99 0C 9 161,-1.6 43,-0.3 5,-0.2 2,-0.3 -0.975 31.9-154.2-162.3 172.1 30.8 35.0 35.2 95 123 A E E > -G 98 0C 106 3,-1.5 3,-2.6 -2,-0.3 42,-0.1 -0.842 62.9 -51.4-140.4 177.1 32.6 36.6 38.0 96 124 A E T 3 S- 0 0 84 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.365 130.0 -2.6 -56.7 122.1 33.0 35.4 41.6 97 125 A G T 3 S+ 0 0 32 1,-0.2 11,-2.5 -2,-0.1 12,-0.5 0.427 119.8 94.4 79.3 3.4 29.5 34.8 42.8 98 126 A I E < -GH 95 107C 31 -3,-2.6 -3,-1.5 9,-0.3 2,-0.3 -0.966 49.0-167.5-136.1 142.8 27.8 35.9 39.6 99 127 A I E -GH 94 106C 3 7,-2.7 7,-2.7 -2,-0.4 2,-0.5 -0.962 28.3-121.1-122.0 145.6 26.6 34.4 36.3 100 128 A F E - 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