==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-OCT-10 3P45 . COMPND 2 MOLECULE: CASPASE-6; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.MUELLER,M.B.A.C.LAMERS,A.J.RITCHIE,C.DOMINGUEZ,I.MUNOZ,M.M . 1608 32 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 62210.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1139 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 241 15.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 117 7.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 15 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 118 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 177 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 406 25.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 1.1 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 6 2 0 0 0 0 2 2 15 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 16 0 0 0 16 15 1 0 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 . 7 5 12 8 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 6 0 1 0 0 0 0 0 0 4 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 31 A F 0 0 117 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 104.0 47.2 -58.3 123.4 2 32 A D > - 0 0 84 1,-0.1 3,-2.9 2,-0.0 0, 0.0 -0.660 360.0-162.6-104.0 108.3 43.8 -57.1 124.7 3 33 A P T 3 S+ 0 0 26 0, 0.0 -1,-0.1 0, 0.0 199,-0.1 0.698 96.3 57.9 -53.8 -21.1 40.5 -57.9 123.1 4 34 A A T 3 S+ 0 0 58 197,-0.1 -2,-0.0 2,-0.0 197,-0.0 0.364 79.7 140.0 -86.8 6.1 38.9 -55.0 124.9 5 35 A E < - 0 0 83 -3,-2.9 197,-2.9 195,-0.1 2,-0.4 -0.254 33.4-163.0 -65.7 133.6 41.3 -52.5 123.4 6 36 A K B -a 202 0A 105 195,-0.2 197,-0.2 197,-0.0 3,-0.1 -0.891 29.7-102.2-111.5 139.6 40.0 -49.1 122.3 7 37 A Y - 0 0 6 195,-2.6 2,-0.3 -2,-0.4 197,-0.2 -0.346 52.3-100.5 -45.4 134.2 41.4 -46.5 120.0 8 38 A K + 0 0 58 1,-0.1 3,-0.1 74,-0.1 -1,-0.1 -0.531 46.8 177.1 -62.4 123.5 42.9 -43.7 122.3 9 39 A M + 0 0 33 -2,-0.3 73,-0.1 1,-0.1 -1,-0.1 -0.141 47.4 97.6-126.1 42.7 40.3 -41.0 122.2 10 40 A D + 0 0 133 71,-0.1 -1,-0.1 72,-0.1 2,-0.1 -0.130 45.8 128.9-128.9 34.7 41.7 -38.5 124.6 11 41 A H S S- 0 0 50 2,-0.2 71,-0.1 -3,-0.1 70,-0.1 -0.426 74.0-102.0 -84.0 163.0 43.5 -36.0 122.3 12 42 A R S S+ 0 0 224 -2,-0.1 2,-0.4 69,-0.1 69,-0.2 0.844 107.6 34.3 -50.7 -40.4 42.8 -32.2 122.6 13 43 A R B -b 81 0B 72 67,-2.5 69,-1.5 1,-0.1 -2,-0.2 -0.940 68.4-142.4-122.7 145.4 40.5 -32.3 119.6 14 44 A R - 0 0 5 38,-0.5 69,-2.2 -2,-0.4 2,-0.2 0.913 58.7-119.3 -65.2 -40.8 38.1 -34.9 118.3 15 45 A G - 0 0 1 37,-0.4 39,-2.3 66,-0.2 2,-0.3 -0.742 34.4 -45.1 124.5 179.1 39.1 -34.1 114.7 16 46 A I E -c 54 0C 8 67,-0.5 69,-2.5 -2,-0.2 2,-0.5 -0.622 32.2-158.8 -92.4 144.3 37.7 -32.8 111.5 17 47 A A E -cd 55 85C 0 37,-3.0 39,-2.9 -2,-0.3 2,-0.5 -0.970 15.6-163.9-116.0 111.1 34.4 -34.0 109.9 18 48 A L E -cd 56 86C 0 67,-2.4 69,-3.6 -2,-0.5 2,-0.5 -0.844 5.3-171.9 -97.1 124.3 34.6 -33.1 106.2 19 49 A I E -cd 57 87C 0 37,-2.5 39,-2.2 -2,-0.5 2,-0.7 -0.965 9.7-165.5-120.6 117.2 31.2 -33.1 104.3 20 50 A F E -cd 58 88C 0 67,-2.9 69,-2.6 -2,-0.5 2,-0.6 -0.912 14.6-168.3 -97.2 112.6 31.1 -32.8 100.5 21 51 A N E -cd 59 89C 0 37,-2.4 39,-2.7 -2,-0.7 2,-0.5 -0.903 6.1-174.8-109.3 116.8 27.4 -32.0 99.6 22 52 A H + 0 0 1 67,-2.4 3,-0.1 -2,-0.6 15,-0.1 -0.960 18.0 153.3-119.6 118.8 26.4 -32.2 96.0 23 53 A E + 0 0 62 -2,-0.5 11,-2.5 1,-0.3 2,-0.3 0.777 65.4 23.8-108.1 -50.7 22.9 -31.2 95.0 24 54 A R S S- 0 0 30 9,-0.2 -1,-0.3 11,-0.0 2,-0.3 -0.846 73.2-147.9-124.7 157.0 22.8 -29.9 91.4 25 55 A F - 0 0 17 6,-0.4 76,-0.2 -2,-0.3 75,-0.1 -0.874 33.1 -71.5-132.1 158.4 25.3 -30.8 88.6 26 56 A F > - 0 0 24 74,-3.1 3,-2.0 -2,-0.3 4,-0.4 -0.265 51.7-124.1 -48.1 125.2 27.0 -29.5 85.6 27 57 A W G > S+ 0 0 127 1,-0.3 3,-2.0 2,-0.2 -1,-0.1 0.797 103.9 56.5 -41.4 -48.4 24.3 -29.4 83.0 28 58 A H G 3 S+ 0 0 26 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.633 92.8 67.6 -71.2 -16.4 26.1 -31.5 80.4 29 59 A L G < S- 0 0 25 -3,-2.0 -1,-0.3 71,-0.2 -2,-0.2 0.564 96.4-145.0 -73.6 -13.5 26.6 -34.4 82.7 30 60 A T < + 0 0 127 -3,-2.0 -2,-0.1 -4,-0.4 -3,-0.1 0.900 42.8 149.8 51.9 54.0 22.8 -34.7 82.5 31 61 A L - 0 0 44 -5,-0.3 -6,-0.4 -4,-0.1 -1,-0.2 -0.949 43.7-116.9-118.8 138.7 22.3 -35.8 86.2 32 62 A P - 0 0 91 0, 0.0 2,-0.1 0, 0.0 -1,-0.0 -0.266 34.8 -91.1 -79.9 163.6 19.2 -35.0 88.3 33 63 A E - 0 0 126 1,-0.1 2,-1.0 -9,-0.1 -9,-0.2 -0.353 25.9-130.7 -64.8 148.7 19.1 -33.0 91.4 34 64 A R > - 0 0 35 -11,-2.5 3,-1.4 1,-0.2 4,-0.3 -0.814 27.5-171.6 -99.5 90.3 19.5 -34.6 94.7 35 65 A R T 3 S+ 0 0 68 -2,-1.0 3,-0.3 1,-0.3 4,-0.3 0.876 76.0 40.8 -67.1 -32.0 16.5 -33.0 96.4 36 66 A G T >> S+ 0 0 12 1,-0.2 4,-1.7 -3,-0.1 3,-0.6 0.558 83.8 100.8 -89.6 5.1 17.1 -34.2 99.9 37 67 A T H <> S+ 0 0 1 -3,-1.4 4,-2.5 1,-0.2 -1,-0.2 0.833 75.4 55.2 -68.4 -31.1 20.8 -33.7 100.2 38 68 A C H 3> S+ 0 0 30 -3,-0.3 4,-2.4 -4,-0.3 -1,-0.2 0.866 107.5 51.9 -66.1 -33.9 20.9 -30.4 102.1 39 69 A A H <> S+ 0 0 34 -3,-0.6 4,-1.9 -4,-0.3 -1,-0.2 0.928 110.5 48.2 -63.6 -48.3 18.8 -31.9 104.9 40 70 A D H X S+ 0 0 2 -4,-1.7 4,-2.1 1,-0.2 5,-0.3 0.921 110.1 53.4 -57.0 -45.3 21.1 -34.8 105.1 41 71 A R H X S+ 0 0 42 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.914 111.8 42.6 -60.3 -44.1 24.1 -32.3 105.2 42 72 A D H X S+ 0 0 68 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.848 110.9 57.5 -69.8 -32.1 22.7 -30.3 108.1 43 73 A N H X S+ 0 0 27 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.885 110.7 41.7 -68.9 -38.3 21.7 -33.5 109.9 44 74 A L H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 5,-0.3 0.917 111.6 57.7 -74.0 -41.2 25.2 -34.9 109.8 45 75 A T H X S+ 0 0 34 -4,-2.2 4,-1.4 -5,-0.3 -2,-0.2 0.898 108.7 44.9 -55.3 -40.3 26.6 -31.5 110.7 46 76 A R H X S+ 0 0 134 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.937 116.1 45.6 -72.4 -45.4 24.5 -31.4 113.9 47 77 A R H X S+ 0 0 61 -4,-1.6 4,-0.8 1,-0.2 -2,-0.2 0.870 112.0 49.0 -62.3 -46.2 25.3 -34.9 115.0 48 78 A F H <>S+ 0 0 2 -4,-2.8 5,-2.4 1,-0.2 -1,-0.2 0.754 109.4 53.9 -72.9 -28.2 29.0 -34.8 114.3 49 79 A S H ><5S+ 0 0 54 -4,-1.4 3,-2.6 -5,-0.3 -2,-0.2 0.920 103.7 54.9 -65.9 -46.4 29.3 -31.5 116.2 50 80 A D H 3<5S+ 0 0 126 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.752 106.1 53.6 -58.4 -25.7 27.6 -33.0 119.3 51 81 A L T 3<5S- 0 0 10 -4,-0.8 -1,-0.3 -5,-0.1 -2,-0.2 0.353 128.3-101.1 -91.7 5.8 30.3 -35.6 119.2 52 82 A G T < 5S+ 0 0 44 -3,-2.6 -38,-0.5 1,-0.3 -37,-0.4 0.327 71.9 145.6 97.9 -5.8 33.0 -32.9 119.2 53 83 A F < - 0 0 10 -5,-2.4 2,-0.8 -39,-0.2 -1,-0.3 -0.276 52.5-128.0 -65.3 147.9 33.9 -32.9 115.5 54 84 A E E -c 16 0C 96 -39,-2.3 -37,-3.0 2,-0.0 2,-0.6 -0.917 33.1-150.2 -94.9 102.6 34.9 -29.7 113.7 55 85 A V E -c 17 0C 33 -2,-0.8 2,-0.6 -39,-0.2 -37,-0.2 -0.718 17.2-175.0 -85.5 119.9 32.5 -29.9 110.8 56 86 A K E -c 18 0C 69 -39,-2.9 -37,-2.5 -2,-0.6 2,-0.3 -0.971 9.0-167.4-118.0 113.3 33.6 -28.4 107.6 57 87 A C E -c 19 0C 45 -2,-0.6 2,-0.4 -39,-0.2 -37,-0.2 -0.808 9.5-175.6 -98.8 143.2 31.0 -28.4 104.8 58 88 A F E -c 20 0C 44 -39,-2.2 -37,-2.4 -2,-0.3 2,-0.5 -0.995 13.7-149.6-136.0 126.7 31.5 -27.6 101.1 59 89 A N E -c 21 0C 63 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.1 -0.878 66.9 -17.1-106.3 128.2 28.6 -27.5 98.6 60 90 A D S S- 0 0 47 -39,-2.7 -1,-0.2 -2,-0.5 -38,-0.1 0.817 76.2-173.7 56.5 41.5 28.8 -28.4 94.9 61 91 A L - 0 0 25 -3,-0.2 39,-2.3 -40,-0.2 40,-0.3 -0.373 23.3-125.1 -60.8 136.2 32.6 -28.2 94.6 62 92 A K > - 0 0 78 37,-0.2 4,-2.9 38,-0.2 5,-0.2 -0.394 37.3 -98.7 -65.0 165.3 33.9 -28.6 91.1 63 93 A A H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.903 122.9 51.6 -66.0 -43.4 36.5 -31.4 90.9 64 94 A E H > S+ 0 0 33 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.912 113.6 44.0 -54.4 -46.0 39.5 -29.0 91.1 65 95 A E H > S+ 0 0 95 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.914 114.5 50.8 -68.2 -43.6 38.1 -27.3 94.2 66 96 A L H X S+ 0 0 1 -4,-2.9 4,-2.7 1,-0.2 5,-0.3 0.953 112.2 45.2 -59.3 -50.4 37.1 -30.6 95.8 67 97 A L H X S+ 0 0 11 -4,-2.7 4,-1.7 1,-0.2 -1,-0.2 0.861 114.6 47.1 -67.0 -37.3 40.5 -32.2 95.2 68 98 A L H X S+ 0 0 85 -4,-2.1 4,-2.0 -5,-0.3 -1,-0.2 0.909 113.1 50.5 -75.3 -30.3 42.5 -29.3 96.5 69 99 A K H X S+ 0 0 43 -4,-2.4 4,-2.1 2,-0.2 5,-0.3 0.988 113.7 41.8 -66.6 -57.4 40.3 -29.0 99.5 70 100 A I H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.850 114.1 54.4 -60.4 -29.9 40.5 -32.6 100.6 71 101 A H H X S+ 0 0 55 -4,-1.7 4,-1.2 -5,-0.3 -1,-0.2 0.893 105.6 54.8 -68.0 -36.6 44.3 -32.5 99.8 72 102 A E H >< S+ 0 0 85 -4,-2.0 3,-0.7 -3,-0.2 4,-0.4 0.945 110.8 42.4 -63.1 -43.2 44.5 -29.5 102.1 73 103 A V H >< S+ 0 0 3 -4,-2.1 3,-0.8 1,-0.3 -1,-0.2 0.846 108.6 58.7 -77.8 -25.1 43.0 -31.4 104.9 74 104 A S H 3< S+ 0 0 4 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.2 0.804 109.4 47.7 -65.9 -24.1 45.0 -34.5 104.2 75 105 A T T << S+ 0 0 85 -4,-1.2 2,-0.3 -3,-0.7 -1,-0.2 0.326 88.9 92.9-103.0 0.9 48.1 -32.3 104.7 76 106 A V S < S- 0 0 71 -3,-0.8 2,-0.2 -4,-0.4 44,-0.1 -0.673 91.0 -94.2 -82.9 148.7 47.3 -30.5 108.0 77 107 A S - 0 0 71 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 -0.483 34.8-177.3 -59.1 130.5 48.6 -32.1 111.1 78 108 A H > + 0 0 0 -2,-0.2 3,-2.0 -4,-0.1 -1,-0.1 -0.048 48.6 121.0-107.3 23.8 46.0 -34.3 112.8 79 109 A A T 3 S+ 0 0 56 1,-0.3 -1,-0.1 -68,-0.0 -2,-0.0 0.868 76.4 42.8 -57.0 -39.4 48.6 -35.0 115.6 80 110 A D T 3 S+ 0 0 81 -3,-0.1 -67,-2.5 -69,-0.1 2,-0.3 0.174 100.3 96.5 -83.6 6.3 46.2 -33.5 118.2 81 111 A A B < -b 13 0B 0 -3,-2.0 -67,-0.2 39,-0.2 -66,-0.2 -0.825 64.8-145.3-112.5 147.7 43.1 -35.3 116.9 82 112 A D S S- 0 0 1 -69,-1.5 2,-0.2 -2,-0.3 -67,-0.2 0.916 76.4 -36.4 -65.7 -46.4 41.3 -38.5 117.8 83 113 A C - 0 0 0 -69,-2.2 -67,-0.5 41,-0.2 2,-0.4 -0.862 55.8-107.0-164.3-174.8 40.2 -39.4 114.3 84 114 A F E - e 0 126C 0 41,-1.9 43,-3.4 -2,-0.2 2,-0.4 -0.999 20.2-166.4-140.8 131.7 39.0 -38.1 110.9 85 115 A V E +de 17 127C 0 -69,-2.5 -67,-2.4 -2,-0.4 2,-0.3 -0.945 6.4 179.9-114.9 143.0 35.6 -38.3 109.3 86 116 A C E -de 18 128C 0 41,-2.7 43,-2.2 -2,-0.4 2,-0.4 -0.986 6.3-167.3-140.2 131.7 34.8 -37.5 105.6 87 117 A V E -de 19 129C 0 -69,-3.6 -67,-2.9 -2,-0.3 2,-0.5 -0.965 7.0-162.8-123.1 136.4 31.4 -37.7 104.0 88 118 A F E -de 20 130C 2 41,-2.6 43,-3.1 -2,-0.4 2,-0.6 -0.985 6.8-179.3-117.2 123.8 30.4 -37.7 100.3 89 119 A L E +de 21 131C 0 -69,-2.6 -67,-2.4 -2,-0.5 2,-0.2 -0.886 45.0 91.7-116.5 93.5 26.8 -37.0 99.4 90 120 A S S S- 0 0 1 41,-1.4 2,-0.3 -2,-0.6 43,-0.2 -0.842 78.7 -59.1-156.6-167.9 26.5 -37.2 95.7 91 121 A H - 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