==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/PROTEIN BINDING 29-NOV-10 2XZT . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.BARANDUN,T.SCHROEDER,P.MITTL,M.G.GRUTTER . 709 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28895.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 510 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 6.3 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 . 8 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 64 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 210 29.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 2.3 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 3 2 4 6 0 2 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 . 2 6 2 3 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 . 4 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 0 148 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 149.1 22.4 -11.6 -3.5 2 35 A N + 0 0 57 228,-0.1 229,-3.2 2,-0.1 2,-0.3 0.550 360.0 72.2 -92.4 -12.3 20.3 -14.5 -4.6 3 36 A S B S-a 231 0A 13 227,-0.2 229,-0.2 229,-0.1 2,-0.1 -0.826 84.8-110.0-111.6 144.8 21.4 -14.4 -8.3 4 37 A Y - 0 0 6 227,-2.3 2,-0.5 -2,-0.3 229,-0.3 -0.444 41.8-104.2 -65.1 140.8 24.6 -15.3 -10.0 5 38 A K + 0 0 106 1,-0.1 3,-0.1 -2,-0.1 -1,-0.1 -0.587 48.9 165.1 -68.2 117.3 26.6 -12.3 -11.4 6 39 A M + 0 0 11 -2,-0.5 73,-0.2 1,-0.1 -1,-0.1 0.325 49.2 90.5-120.0 5.0 26.0 -12.4 -15.2 7 40 A D + 0 0 110 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.003 54.3 131.2 -96.0 28.2 27.2 -9.0 -16.2 8 41 A Y S S- 0 0 74 2,-0.2 71,-0.2 -3,-0.1 69,-0.1 -0.389 76.6-102.1 -68.6 157.4 30.8 -10.0 -16.8 9 42 A P S S+ 0 0 107 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.870 109.1 35.7 -49.4 -42.5 32.3 -8.9 -20.2 10 43 A E E -b 78 0B 84 67,-2.5 69,-2.0 1,-0.1 -2,-0.2 -0.898 69.8-144.5-117.5 145.2 31.8 -12.4 -21.6 11 44 A M E - 0 0 27 38,-0.7 69,-1.1 -2,-0.3 2,-0.2 0.829 58.4-109.4 -74.2 -33.9 29.0 -14.8 -21.0 12 45 A G E -b 80 0B 3 37,-0.4 39,-2.7 67,-0.2 -1,-0.2 -0.659 36.2 -50.2 130.9 176.4 31.3 -17.8 -21.1 13 46 A L E -bc 81 51B 0 67,-0.7 69,-2.5 37,-0.2 2,-0.4 -0.560 32.4-160.6 -85.6 148.0 32.4 -20.9 -23.2 14 47 A C E -bc 82 52B 0 37,-2.6 39,-2.6 -2,-0.2 2,-0.6 -0.916 10.9-168.7-127.9 104.0 30.0 -23.5 -24.6 15 48 A I E -bc 83 53B 0 67,-2.5 69,-2.9 -2,-0.4 2,-0.6 -0.846 0.6-168.9 -98.8 116.3 31.9 -26.7 -25.4 16 49 A I E -bc 84 54B 0 37,-2.5 39,-2.9 -2,-0.6 2,-0.7 -0.912 4.9-165.0-108.9 110.5 29.9 -29.3 -27.4 17 50 A I E -bc 85 55B 4 67,-2.8 69,-2.8 -2,-0.6 2,-0.7 -0.863 11.7-169.9 -95.4 111.9 31.5 -32.7 -27.7 18 51 A N E -bc 86 56B 2 37,-3.4 39,-2.5 -2,-0.7 2,-0.6 -0.846 6.9-176.4-114.3 96.6 29.6 -34.5 -30.6 19 52 A N + 0 0 1 67,-2.9 3,-0.1 -2,-0.7 76,-0.1 -0.841 21.4 145.8 -99.1 117.3 30.3 -38.2 -31.0 20 53 A K + 0 0 51 -2,-0.6 11,-2.2 1,-0.3 2,-0.5 0.737 60.6 48.5-115.9 -45.0 28.5 -39.8 -34.0 21 54 A N - 0 0 79 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.909 66.1-167.1-112.2 129.8 30.8 -42.5 -35.3 22 55 A F - 0 0 24 -2,-0.5 76,-0.2 6,-0.3 75,-0.1 -0.862 32.7 -88.7-119.9 148.2 32.5 -45.1 -33.1 23 56 A H >> - 0 0 99 74,-2.3 3,-1.2 -2,-0.3 4,-0.6 -0.180 34.3-126.2 -52.0 139.7 35.3 -47.6 -33.7 24 57 A K G >4 S+ 0 0 183 1,-0.3 3,-0.7 2,-0.2 -1,-0.1 0.772 106.8 64.6 -63.5 -27.8 34.1 -51.0 -35.0 25 58 A S G 34 S+ 0 0 116 1,-0.2 -1,-0.3 2,-0.1 73,-0.1 0.785 97.8 56.3 -63.4 -28.7 35.9 -52.9 -32.2 26 59 A T G <4 S- 0 0 46 -3,-1.2 -1,-0.2 71,-0.2 -2,-0.2 0.687 96.7-140.7 -79.1 -21.6 33.5 -51.2 -29.7 27 60 A G << + 0 0 49 -3,-0.7 2,-0.2 -4,-0.6 511,-0.1 0.457 49.8 144.9 74.6 1.9 30.4 -52.5 -31.4 28 61 A M - 0 0 39 -5,-0.5 -6,-0.3 69,-0.1 -1,-0.2 -0.530 46.4-123.6 -76.2 137.4 28.6 -49.1 -30.8 29 62 A T - 0 0 41 -2,-0.2 -1,-0.1 510,-0.1 508,-0.0 -0.488 31.2 -88.4 -85.3 150.4 26.2 -48.0 -33.5 30 63 A S - 0 0 52 -2,-0.2 2,-1.3 1,-0.1 -9,-0.2 -0.276 39.5-126.3 -53.6 131.8 26.2 -44.7 -35.4 31 64 A R > - 0 0 1 -11,-2.2 3,-1.3 -3,-0.1 4,-0.2 -0.666 28.1-156.5 -90.5 87.5 24.3 -42.0 -33.5 32 65 A S T 3 S+ 0 0 34 -2,-1.3 139,-0.1 1,-0.2 137,-0.1 -0.410 72.6 20.0 -69.5 132.2 21.8 -40.7 -36.1 33 66 A G T 3> S+ 0 0 7 -2,-0.2 4,-1.2 136,-0.1 139,-0.2 0.416 84.2 116.0 92.5 0.3 20.4 -37.2 -35.6 34 67 A T H <> S+ 0 0 0 -3,-1.3 4,-1.9 1,-0.2 -2,-0.1 0.735 71.8 59.8 -73.7 -23.1 23.2 -36.1 -33.3 35 68 A D H > S+ 0 0 78 -4,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.855 100.4 55.9 -68.2 -37.1 24.3 -33.5 -35.8 36 69 A V H > S+ 0 0 61 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.889 108.0 48.8 -60.7 -41.8 20.8 -31.9 -35.6 37 70 A D H X S+ 0 0 0 -4,-1.2 4,-2.9 2,-0.2 5,-0.2 0.935 109.6 51.8 -60.0 -49.3 21.4 -31.6 -31.8 38 71 A A H X S+ 0 0 6 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.872 113.3 43.1 -59.3 -42.9 24.8 -30.0 -32.3 39 72 A A H X S+ 0 0 65 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.872 114.3 51.0 -71.4 -39.2 23.5 -27.3 -34.7 40 73 A N H X S+ 0 0 46 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.889 112.1 47.1 -64.3 -42.0 20.4 -26.7 -32.6 41 74 A L H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 5,-0.3 0.887 110.9 51.7 -66.2 -42.2 22.6 -26.2 -29.5 42 75 A R H X S+ 0 0 116 -4,-1.9 4,-2.0 -5,-0.2 -2,-0.2 0.941 112.4 45.6 -59.9 -49.1 25.0 -23.9 -31.3 43 76 A E H X S+ 0 0 87 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.910 115.6 48.0 -58.6 -45.3 22.2 -21.7 -32.5 44 77 A T H X S+ 0 0 5 -4,-2.1 4,-0.6 1,-0.2 -2,-0.2 0.947 118.6 36.1 -63.2 -54.3 20.5 -21.7 -29.1 45 78 A F H <>S+ 0 0 1 -4,-2.8 5,-2.4 1,-0.2 -1,-0.2 0.704 111.5 61.6 -77.1 -21.3 23.6 -20.8 -27.0 46 79 A R H ><5S+ 0 0 126 -4,-2.0 3,-1.3 -5,-0.3 -1,-0.2 0.885 103.9 49.3 -68.5 -40.9 25.0 -18.5 -29.6 47 80 A N H 3<5S+ 0 0 87 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.669 103.9 60.3 -70.5 -19.3 22.0 -16.3 -29.3 48 81 A L T 3<5S- 0 0 28 -4,-0.6 -1,-0.3 -5,-0.1 -2,-0.2 0.336 122.6-110.4 -86.7 5.1 22.6 -16.4 -25.5 49 82 A K T < 5 + 0 0 157 -3,-1.3 -38,-0.7 1,-0.3 -37,-0.4 0.626 67.9 147.0 76.6 18.7 26.0 -14.8 -26.2 50 83 A Y < - 0 0 9 -5,-2.4 2,-0.9 -39,-0.2 -1,-0.3 -0.558 56.1-116.2 -79.7 147.7 28.1 -17.8 -25.4 51 84 A E E -c 13 0B 86 -39,-2.7 -37,-2.6 -2,-0.2 2,-0.5 -0.779 38.7-151.8 -83.8 105.3 31.4 -18.5 -27.2 52 85 A V E -c 14 0B 33 -2,-0.9 2,-0.4 -39,-0.2 -37,-0.2 -0.693 18.7-178.2 -91.8 124.9 30.6 -21.9 -28.9 53 86 A R E -c 15 0B 59 -39,-2.6 -37,-2.5 -2,-0.5 2,-0.5 -0.990 12.1-156.8-119.0 127.1 33.3 -24.4 -29.7 54 87 A N E -c 16 0B 63 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.896 8.5-172.8-111.6 128.1 32.2 -27.6 -31.5 55 88 A K E -c 17 0B 78 -39,-2.9 -37,-3.4 -2,-0.5 2,-0.4 -0.973 8.2-155.9-122.2 132.6 34.2 -30.9 -31.4 56 89 A N E -c 18 0B 98 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.894 60.5 -13.7-113.8 136.5 33.3 -33.9 -33.5 57 90 A D S S- 0 0 55 -39,-2.5 2,-0.3 -2,-0.4 -1,-0.2 0.890 75.0-179.6 47.1 65.9 34.1 -37.6 -33.0 58 91 A L - 0 0 24 -3,-0.2 39,-2.1 1,-0.1 -1,-0.2 -0.712 22.7-124.5 -97.2 146.1 36.8 -37.5 -30.2 59 92 A T > - 0 0 29 -2,-0.3 4,-2.0 37,-0.3 5,-0.2 -0.204 34.4 -98.8 -74.7 173.4 38.6 -40.4 -28.6 60 93 A R H > S+ 0 0 101 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.824 127.2 46.3 -64.1 -32.9 38.6 -41.1 -24.8 61 94 A E H > S+ 0 0 107 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.873 109.8 53.5 -74.4 -40.8 42.1 -39.5 -24.6 62 95 A E H > S+ 0 0 85 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.840 107.1 51.8 -64.8 -35.8 41.0 -36.5 -26.7 63 96 A I H X S+ 0 0 2 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.930 112.5 44.5 -66.1 -47.3 38.0 -35.8 -24.5 64 97 A V H X S+ 0 0 26 -4,-1.3 4,-2.1 1,-0.2 -2,-0.2 0.928 115.5 48.2 -61.4 -46.7 40.2 -35.8 -21.3 65 98 A E H X S+ 0 0 97 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.871 111.0 50.6 -63.4 -41.3 42.9 -33.7 -23.0 66 99 A L H X S+ 0 0 27 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.926 112.5 46.0 -61.3 -47.1 40.4 -31.2 -24.3 67 100 A M H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.831 110.7 53.5 -69.1 -33.7 38.8 -30.7 -20.9 68 101 A R H X S+ 0 0 96 -4,-2.1 4,-0.7 2,-0.2 -1,-0.2 0.945 112.4 44.0 -61.5 -49.9 42.2 -30.4 -19.2 69 102 A D H >< S+ 0 0 76 -4,-2.1 3,-0.8 1,-0.2 -2,-0.2 0.894 112.6 50.9 -64.3 -44.1 43.2 -27.6 -21.6 70 103 A V H >< S+ 0 0 2 -4,-2.4 3,-1.4 1,-0.2 -1,-0.2 0.880 107.4 54.3 -61.9 -39.7 39.9 -25.8 -21.4 71 104 A S H 3< S+ 0 0 9 -4,-1.8 -1,-0.2 1,-0.3 46,-0.2 0.675 104.9 55.4 -68.0 -18.8 40.0 -25.8 -17.5 72 105 A K T << S+ 0 0 157 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.361 88.3 103.6 -97.2 3.5 43.5 -24.2 -17.7 73 106 A E S < S- 0 0 59 -3,-1.4 2,-0.9 -4,-0.2 44,-0.2 -0.359 87.2 -93.4 -77.5 163.7 42.3 -21.2 -19.8 74 107 A D + 0 0 110 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.728 47.3 166.6 -82.8 105.8 41.7 -17.8 -18.3 75 108 A H > + 0 0 0 -2,-0.9 3,-1.6 1,-0.2 -1,-0.1 0.208 41.7 110.6-101.6 12.7 38.0 -17.6 -17.3 76 109 A S T 3 S+ 0 0 58 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.775 80.5 44.3 -63.7 -29.7 38.3 -14.4 -15.2 77 110 A K T 3 S+ 0 0 133 -3,-0.3 -67,-2.5 -69,-0.1 2,-0.3 0.351 99.6 94.1 -94.7 5.3 36.3 -12.3 -17.7 78 111 A R E < -b 10 0B 27 -3,-1.6 -67,-0.2 39,-0.2 -66,-0.1 -0.793 63.2-150.6-106.2 142.0 33.6 -14.9 -18.2 79 112 A S E S- 0 0 1 -69,-2.0 2,-0.2 -2,-0.3 -67,-0.2 0.802 72.0 -20.7 -76.7 -33.5 30.3 -15.2 -16.3 80 113 A S E -b 12 0B 0 -69,-1.1 -67,-0.7 41,-0.2 2,-0.3 -0.841 58.6-112.3-158.4-173.1 29.9 -19.0 -16.5 81 114 A F E -bd 13 123B 0 41,-1.7 43,-3.4 -2,-0.2 2,-0.4 -0.990 18.8-169.7-144.3 135.3 30.8 -22.3 -18.2 82 115 A V E +bd 14 124B 0 -69,-2.5 -67,-2.5 -2,-0.3 2,-0.4 -0.988 4.4 179.5-125.3 132.1 28.7 -24.7 -20.4 83 116 A C E -bd 15 125B 0 41,-2.9 43,-2.4 -2,-0.4 2,-0.5 -0.961 7.4-166.0-133.1 119.9 29.7 -28.2 -21.5 84 117 A V E -bd 16 126B 0 -69,-2.9 -67,-2.8 -2,-0.4 2,-0.5 -0.895 3.4-162.0-107.0 129.1 27.4 -30.4 -23.6 85 118 A L E -bd 17 127B 2 41,-3.0 43,-2.4 -2,-0.5 2,-0.6 -0.945 8.8-179.7-115.1 117.6 28.2 -34.1 -24.1 86 119 A L E +bd 18 128B 1 -69,-2.8 -67,-2.9 -2,-0.5 2,-0.3 -0.918 40.4 88.4-119.1 103.2 26.5 -36.0 -26.9 87 120 A S S S- 0 0 2 41,-1.7 43,-0.3 -2,-0.6 2,-0.1 -0.926 76.9 -60.7-166.6-175.1 27.5 -39.7 -27.0 88 121 A H + 0 0 13 -2,-0.3 7,-2.2 7,-0.2 2,-0.3 -0.457 59.0 171.6 -76.3 162.2 26.8 -43.2 -25.8 89 122 A G E -M 94 0C 9 5,-0.2 43,-0.4 -2,-0.1 2,-0.3 -0.997 32.7-156.3-164.9 164.7 26.9 -43.9 -22.1 90 123 A E E > -M 93 0C 101 3,-1.1 3,-2.2 -2,-0.3 42,-0.2 -0.739 66.3 -48.7-127.6-178.2 26.4 -46.0 -19.0 91 124 A E T 3 S- 0 0 87 40,-0.4 40,-0.1 1,-0.3 3,-0.1 -0.367 128.8 -6.2 -59.1 123.3 25.9 -44.7 -15.4 92 125 A G T 3 S+ 0 0 25 1,-0.2 11,-2.4 -2,-0.1 12,-0.5 0.611 118.5 105.0 67.1 14.9 28.7 -42.2 -14.6 93 126 A I E < -MN 90 102C 42 -3,-2.2 -3,-1.1 9,-0.2 2,-0.4 -0.988 48.4-169.8-132.6 132.6 30.3 -42.9 -17.9 94 127 A I E -MN 89 101C 3 7,-2.7 7,-3.2 -2,-0.4 2,-0.5 -0.920 27.0-123.7-113.7 147.4 30.5 -41.1 -21.3 95 128 A F E - 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