==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-MAR-09 2WDP . COMPND 2 MOLECULE: CASPASE-6; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.BAUMGARTNER,C.BRIAND,G.MEDER,R.MORSE,M.RENATUS . 908 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41696.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 621 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 124 13.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 36 4.0 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 . 4 0.4 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 . 80 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 273 30.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.0 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 0 0 0 0 1 2 0 5 3 0 1 2 2 0 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 0 0 0 11 4 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 . 4 0 2 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 . 0 0 0 0 0 0 0 0 0 0 2 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 0.000 360.0 360.0 360.0 131.8 -12.3 8.8 -58.1 2 32 A D > - 0 0 82 1,-0.1 3,-2.4 415,-0.0 0, 0.0 -0.892 360.0-162.2-127.6 105.2 -11.6 5.4 -59.5 3 33 A P T 3 S+ 0 0 36 0, 0.0 -1,-0.1 0, 0.0 414,-0.1 0.613 95.6 51.8 -53.4 -22.7 -13.5 2.2 -58.5 4 34 A A T 3 S+ 0 0 56 2,-0.1 213,-0.0 213,-0.1 214,-0.0 0.243 75.7 139.5-102.2 14.5 -10.7 0.1 -59.8 5 35 A E < - 0 0 61 -3,-2.4 213,-2.7 211,-0.1 2,-0.3 -0.243 31.1-170.4 -61.9 142.0 -7.8 1.7 -58.0 6 36 A K B -a 218 0A 112 211,-0.3 213,-0.2 213,-0.0 -2,-0.1 -0.927 30.1 -90.3-131.1 156.2 -5.3 -0.8 -56.7 7 37 A Y - 0 0 6 211,-2.4 2,-0.6 -2,-0.3 213,-0.3 -0.351 48.7-106.8 -59.1 143.7 -2.3 -0.7 -54.4 8 38 A K + 0 0 147 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.671 40.8 175.6 -75.4 114.1 0.9 0.0 -56.2 9 39 A M + 0 0 31 -2,-0.6 73,-0.1 1,-0.1 -1,-0.1 -0.204 46.2 105.0-114.9 43.8 2.8 -3.2 -56.2 10 40 A D + 0 0 127 71,-0.1 -1,-0.1 72,-0.1 2,-0.1 -0.080 44.0 126.6-118.2 30.9 5.8 -2.1 -58.3 11 41 A H S S- 0 0 53 2,-0.2 71,-0.1 -3,-0.2 70,-0.1 -0.365 76.9-100.1 -77.1 168.7 8.5 -1.8 -55.7 12 42 A R S S+ 0 0 219 -2,-0.1 2,-0.3 69,-0.1 69,-0.2 0.881 106.5 29.2 -54.5 -44.9 11.8 -3.5 -55.9 13 43 A R B -b 81 0B 143 67,-2.9 69,-1.5 1,-0.1 -2,-0.2 -0.887 69.4-135.1-120.8 149.1 10.7 -6.3 -53.5 14 44 A R - 0 0 4 38,-0.6 69,-2.0 -2,-0.3 68,-0.4 0.932 59.4-122.4 -61.1 -47.4 7.4 -7.9 -52.7 15 45 A G - 0 0 7 37,-0.5 39,-3.0 66,-0.2 2,-0.3 -0.765 35.5 -43.4 130.1-176.6 8.2 -7.7 -49.0 16 46 A I E -c 54 0C 17 67,-0.5 69,-2.5 -2,-0.2 2,-0.5 -0.627 33.9-160.2 -88.7 143.5 8.6 -10.1 -46.1 17 47 A A E -cd 55 85C 0 37,-2.3 39,-2.4 -2,-0.3 2,-0.5 -0.957 16.7-159.4-116.8 108.0 6.2 -13.0 -45.3 18 48 A L E -cd 56 86C 1 67,-3.1 69,-3.0 -2,-0.5 2,-0.6 -0.791 3.2-162.0 -89.9 123.7 6.8 -13.8 -41.6 19 49 A I E -cd 57 87C 0 37,-3.3 39,-2.2 -2,-0.5 2,-0.5 -0.898 10.4-168.5-108.1 109.1 5.6 -17.3 -40.7 20 50 A F E -cd 58 88C 3 67,-2.9 69,-2.8 -2,-0.6 2,-0.7 -0.802 7.8-158.1-105.0 120.0 5.3 -17.5 -36.9 21 51 A N E -cd 59 89C 5 37,-2.8 39,-1.1 -2,-0.5 2,-0.8 -0.888 7.5-150.2-102.0 117.6 4.8 -20.8 -35.2 22 52 A H + 0 0 0 67,-2.9 69,-0.4 -2,-0.7 37,-0.1 -0.727 41.5 140.3 -87.2 105.0 3.2 -20.6 -31.7 23 53 A E > + 0 0 27 -2,-0.8 3,-1.7 67,-0.1 -1,-0.2 0.675 27.7 103.8-117.6 -34.3 4.6 -23.6 -30.0 24 54 A R T 3 S+ 0 0 70 1,-0.2 3,-0.1 74,-0.0 77,-0.1 -0.208 86.1 18.1 -61.7 143.0 5.4 -22.8 -26.3 25 55 A F T 3 S+ 0 0 19 1,-0.4 73,-0.4 36,-0.1 70,-0.3 0.421 90.1 130.0 82.8 -0.6 3.1 -24.0 -23.6 26 56 A F < - 0 0 17 -3,-1.7 -1,-0.4 72,-0.1 2,-0.3 -0.606 39.8-165.9 -80.0 145.0 1.6 -26.5 -25.8 27 57 A W + 0 0 144 -2,-0.2 68,-0.1 1,-0.1 0, 0.0 -0.561 58.0 39.3-105.7-179.4 1.5 -29.9 -24.3 28 58 A H - 0 0 165 -2,-0.3 2,-2.1 1,-0.2 -1,-0.1 0.680 61.4-163.2 59.9 51.2 0.8 -33.2 -26.0 29 59 A L - 0 0 77 -3,-0.1 -1,-0.2 4,-0.1 -3,-0.0 -0.380 15.4-170.8 -64.6 82.1 2.6 -32.9 -29.3 30 60 A T > - 0 0 59 -2,-2.1 4,-2.5 1,-0.1 5,-0.2 -0.224 35.0-108.2 -67.1 167.6 0.9 -35.8 -31.2 31 61 A L H > S+ 0 0 81 2,-0.2 4,-3.7 1,-0.2 5,-0.4 0.939 118.7 52.9 -69.5 -47.4 2.3 -36.8 -34.5 32 62 A P H > S+ 0 0 53 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.906 112.1 48.0 -44.2 -50.9 -0.7 -35.4 -36.5 33 63 A E H > S+ 0 0 20 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.929 115.9 41.7 -62.3 -47.8 -0.1 -32.0 -34.8 34 64 A R H X S+ 0 0 118 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.907 120.6 42.2 -68.8 -41.3 3.7 -32.0 -35.3 35 65 A R H X S+ 0 0 130 -4,-3.7 4,-1.8 -5,-0.2 -2,-0.2 0.868 114.0 52.5 -76.0 -33.4 3.5 -33.3 -38.9 36 66 A G H X S+ 0 0 0 -4,-2.9 4,-2.8 -5,-0.4 127,-0.3 0.928 107.8 52.0 -61.4 -50.1 0.5 -31.0 -39.7 37 67 A T H X S+ 0 0 6 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.926 111.7 44.0 -53.2 -49.3 2.3 -27.9 -38.4 38 68 A C H X S+ 0 0 42 -4,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.855 112.4 53.9 -68.9 -33.4 5.4 -28.5 -40.5 39 69 A A H X S+ 0 0 29 -4,-1.8 4,-2.9 2,-0.2 5,-0.2 0.942 110.2 46.6 -62.6 -44.9 3.3 -29.3 -43.6 40 70 A D H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.952 113.5 49.4 -64.3 -46.5 1.4 -26.0 -43.2 41 71 A R H X S+ 0 0 68 -4,-2.6 4,-1.7 -5,-0.2 -1,-0.2 0.904 114.4 44.2 -55.8 -47.2 4.7 -24.1 -42.7 42 72 A D H X S+ 0 0 101 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.893 113.0 51.7 -62.9 -43.5 6.2 -25.8 -45.8 43 73 A N H X S+ 0 0 42 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.952 113.6 44.0 -61.0 -48.7 3.0 -25.3 -47.9 44 74 A L H X S+ 0 0 0 -4,-2.9 4,-2.5 -5,-0.2 5,-0.4 0.881 109.1 57.4 -68.2 -31.4 2.9 -21.6 -47.0 45 75 A T H X S+ 0 0 42 -4,-1.7 4,-2.2 -5,-0.3 -1,-0.2 0.946 110.2 43.9 -66.9 -40.5 6.6 -21.1 -47.6 46 76 A R H X S+ 0 0 141 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.915 114.7 48.7 -69.7 -43.3 6.3 -22.4 -51.2 47 77 A R H X S+ 0 0 44 -4,-2.4 4,-0.7 1,-0.2 -2,-0.2 0.944 116.0 41.0 -67.0 -45.9 3.2 -20.4 -52.0 48 78 A F H <>S+ 0 0 0 -4,-2.5 5,-2.4 2,-0.2 3,-0.5 0.872 113.1 53.7 -66.6 -39.7 4.5 -17.1 -50.6 49 79 A S H ><5S+ 0 0 52 -4,-2.2 3,-1.7 -5,-0.4 -1,-0.2 0.925 106.2 54.1 -60.7 -40.0 7.9 -17.5 -52.1 50 80 A D H 3<5S+ 0 0 114 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.748 104.2 55.4 -68.0 -20.2 6.3 -18.1 -55.5 51 81 A L T 3<5S- 0 0 14 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.411 128.6 -96.3 -93.4 1.3 4.4 -14.8 -55.1 52 82 A G T < 5S+ 0 0 43 -3,-1.7 -38,-0.6 -4,-0.3 -37,-0.5 0.309 75.9 143.6 110.0 -3.4 7.7 -13.0 -54.6 53 83 A F < - 0 0 9 -5,-2.4 2,-0.9 -39,-0.2 -1,-0.3 -0.344 53.5-128.8 -75.7 149.5 7.9 -12.8 -50.8 54 84 A E E -c 16 0C 77 -39,-3.0 -37,-2.3 -2,-0.1 2,-0.4 -0.848 34.7-147.3 -89.8 104.7 10.9 -13.1 -48.7 55 85 A V E -c 17 0C 29 -2,-0.9 2,-0.4 -39,-0.2 -37,-0.2 -0.644 20.2-179.2 -81.2 130.7 9.8 -15.8 -46.3 56 86 A K E -c 18 0C 95 -39,-2.4 -37,-3.3 -2,-0.4 2,-0.4 -0.988 7.3-167.7-125.1 123.7 11.1 -15.8 -42.7 57 87 A C E +c 19 0C 56 -2,-0.4 2,-0.3 -39,-0.2 -37,-0.2 -0.859 17.4 144.5-110.0 145.8 10.0 -18.6 -40.3 58 88 A F E -c 20 0C 25 -39,-2.2 -37,-2.8 -2,-0.4 2,-0.2 -0.991 25.5-145.0-163.1 176.2 10.4 -18.8 -36.6 59 89 A N E -c 21 0C 54 -2,-0.3 4,-0.3 -39,-0.2 -37,-0.2 -0.728 24.4-119.9-137.2-177.1 8.8 -19.9 -33.4 60 90 A D S S+ 0 0 2 -39,-1.1 6,-0.1 -2,-0.2 -38,-0.1 0.265 78.7 104.2-112.2 12.7 8.4 -19.0 -29.8 61 91 A L S S- 0 0 110 -40,-0.2 -1,-0.1 1,-0.2 -36,-0.1 0.844 104.1 -7.0 -60.7 -37.1 10.0 -22.1 -28.2 62 92 A K S S+ 0 0 128 -3,-0.2 2,-0.6 -38,-0.0 4,-0.2 0.722 82.4 142.4-116.1 -52.8 13.1 -20.5 -27.3 63 93 A A >> + 0 0 7 -4,-0.3 3,-3.2 1,-0.2 4,-1.5 0.137 19.0 137.7 -64.5 78.2 13.4 -17.4 -28.6 64 94 A E H 3> S+ 0 0 168 -2,-0.6 4,-0.9 1,-0.3 -1,-0.2 0.813 105.6 52.0 -34.6 -38.6 15.1 -15.1 -26.1 65 95 A E H 3> S+ 0 0 91 2,-0.2 4,-1.6 1,-0.2 -1,-0.3 0.245 89.7 77.4 -86.6 12.4 15.9 -14.9 -29.8 66 96 A L H <> S+ 0 0 8 -3,-3.2 4,-2.3 2,-0.2 -2,-0.2 0.895 96.4 45.0 -80.3 -49.4 12.2 -14.6 -30.4 67 97 A L H X>S+ 0 0 114 -4,-1.5 4,-4.3 2,-0.2 5,-0.5 0.892 110.2 57.6 -59.6 -41.4 12.4 -11.0 -29.4 68 98 A L H X5S+ 0 0 103 -4,-0.9 4,-2.6 1,-0.2 -1,-0.2 0.972 111.0 39.5 -44.1 -66.7 15.5 -10.8 -31.5 69 99 A K H X5S+ 0 0 52 -4,-1.6 4,-0.9 2,-0.2 -1,-0.2 0.797 120.0 51.2 -57.1 -31.3 13.6 -11.9 -34.6 70 100 A I H >X5S+ 0 0 29 -4,-2.3 4,-2.2 2,-0.2 3,-1.6 0.990 111.6 40.9 -70.9 -67.0 10.8 -9.7 -33.3 71 101 A H H 3X5S+ 0 0 133 -4,-4.3 4,-1.8 1,-0.3 5,-0.2 0.888 110.9 66.0 -42.8 -39.6 12.7 -6.5 -32.7 72 102 A E H 3< + 0 0 4 -2,-0.4 3,-2.1 1,-0.2 -1,-0.1 0.063 49.3 120.4-110.4 20.4 10.1 -1.8 -45.9 79 109 A A T 3 S+ 0 0 51 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.837 78.3 43.1 -52.0 -38.7 10.8 1.2 -48.1 80 110 A D T 3 S+ 0 0 102 -3,-0.2 -67,-2.9 -69,-0.1 2,-0.3 0.205 102.0 96.8 -95.3 15.9 11.6 -1.0 -51.1 81 111 A A B < -b 13 0B 8 -3,-2.1 -67,-0.2 39,-0.2 -66,-0.2 -0.804 63.3-147.0-115.4 148.5 8.6 -3.4 -50.5 82 112 A D S S- 0 0 1 -69,-1.5 2,-0.3 -68,-0.4 -67,-0.2 0.846 76.4 -33.7 -69.8 -39.9 5.1 -3.7 -51.8 83 113 A C - 0 0 0 -69,-2.0 -67,-0.5 41,-0.2 2,-0.4 -0.901 54.8-108.5-168.1-178.3 3.6 -5.1 -48.6 84 114 A F E - e 0 126C 0 41,-1.8 43,-2.8 -2,-0.3 2,-0.4 -0.994 22.0-168.7-138.9 134.8 4.0 -7.1 -45.5 85 115 A V E -de 17 127C 1 -69,-2.5 -67,-3.1 -2,-0.4 2,-0.4 -0.954 3.6-177.5-120.8 138.3 2.5 -10.6 -44.6 86 116 A C E -de 18 128C 2 41,-2.5 43,-2.6 -2,-0.4 2,-0.5 -0.988 6.9-164.5-132.9 129.2 2.5 -12.3 -41.2 87 117 A V E -de 19 129C 0 -69,-3.0 -67,-2.9 -2,-0.4 2,-0.7 -0.957 5.2-157.5-111.4 128.7 1.0 -15.8 -40.7 88 118 A F E -de 20 130C 4 41,-3.2 43,-3.0 -2,-0.5 2,-0.4 -0.915 12.3-169.3-107.7 108.7 0.3 -16.9 -37.2 89 119 A L E +d 21 0C 2 -69,-2.8 -67,-2.9 -2,-0.7 2,-0.3 -0.818 13.9 160.0 -97.7 140.0 0.2 -20.8 -36.9 90 120 A S - 0 0 1 -2,-0.4 2,-0.3 -69,-0.2 -67,-0.1 -0.941 42.5 -89.6-150.6 166.2 -1.1 -22.6 -33.8 91 121 A H - 0 0 1 -69,-0.4 43,-0.2 -2,-0.3 66,-0.1 -0.656 38.8-117.3 -86.0 136.6 -2.4 -26.0 -32.8 92 122 A G S S+ 0 0 29 -2,-0.3 42,-0.8 41,-0.1 2,-0.3 0.618 94.8 20.3 -42.9 -40.7 -6.2 -26.5 -32.9 93 123 A E B S+n 134 0D 110 40,-0.1 2,-0.3 42,-0.0 42,-0.2 -0.989 77.0 162.0-122.6 136.3 -7.1 -27.2 -29.3 94 124 A G - 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