==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-OCT-10 3P4U . 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 . 486 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18642.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 336 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 10.3 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 33 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 21.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 1 0 0 0 0 0 0 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 0 0 4 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 PARALLEL BRIDGES PER LADDER . 2 8 3 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 . 2 4 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 31 A F 0 0 99 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 122.0 -2.9 -14.8 42.8 2 32 A D > - 0 0 88 1,-0.1 3,-1.8 439,-0.0 0, 0.0 -0.861 360.0-167.0-104.7 106.0 -0.2 -16.5 40.7 3 33 A P T 3 S+ 0 0 43 0, 0.0 -1,-0.1 0, 0.0 438,-0.1 0.612 91.5 52.9 -65.6 -10.3 3.3 -15.3 41.5 4 34 A A T 3 S+ 0 0 54 2,-0.1 229,-0.0 229,-0.0 -2,-0.0 0.289 77.7 143.6-103.4 7.5 4.6 -17.1 38.4 5 35 A E < - 0 0 69 -3,-1.8 229,-2.5 227,-0.1 2,-0.3 -0.214 31.0-163.1 -57.2 135.2 2.1 -15.4 36.0 6 36 A K B -a 234 0A 108 227,-0.2 229,-0.2 229,-0.0 2,-0.1 -0.845 26.2 -99.1-116.4 151.3 3.5 -14.7 32.6 7 37 A Y - 0 0 11 227,-2.5 2,-0.7 -2,-0.3 229,-0.2 -0.438 47.7-104.7 -60.0 142.5 2.4 -12.4 29.7 8 38 A K + 0 0 58 1,-0.1 3,-0.2 -2,-0.1 -1,-0.1 -0.657 44.5 173.6 -72.2 114.2 0.6 -14.3 27.0 9 39 A M + 0 0 31 -2,-0.7 73,-0.1 1,-0.1 -1,-0.1 -0.210 47.6 100.9-117.9 42.6 3.1 -14.6 24.2 10 40 A D + 0 0 135 71,-0.1 -1,-0.1 230,-0.1 4,-0.1 0.013 46.9 128.5-117.6 25.4 1.1 -16.9 21.9 11 41 A H S S- 0 0 52 2,-0.2 71,-0.1 -3,-0.2 70,-0.1 -0.236 76.2-100.6 -74.5 169.4 -0.2 -14.3 19.4 12 42 A R S S+ 0 0 86 69,-0.1 2,-0.3 1,-0.1 69,-0.2 0.900 107.2 30.9 -57.3 -42.0 0.1 -14.8 15.7 13 43 A R B -b 81 0B 69 67,-2.9 69,-1.4 1,-0.1 -2,-0.2 -0.880 67.2-139.5-119.1 147.4 3.1 -12.3 15.6 14 44 A R - 0 0 5 38,-0.6 69,-2.0 -2,-0.3 68,-0.6 0.933 61.0-125.0 -61.0 -47.1 5.8 -11.4 18.1 15 45 A G - 0 0 1 37,-0.5 39,-2.5 66,-0.2 2,-0.3 -0.717 31.9 -41.1 126.3-176.1 5.3 -7.8 17.0 16 46 A I E -c 54 0C 12 67,-0.5 69,-2.4 -2,-0.2 2,-0.5 -0.603 34.5-164.3 -91.9 141.6 7.2 -4.9 15.7 17 47 A A E -cd 55 85C 1 37,-2.2 39,-2.5 -2,-0.3 2,-0.4 -0.960 13.5-162.1-120.5 109.0 10.6 -3.7 16.7 18 48 A L E -cd 56 86C 0 67,-2.6 69,-3.2 -2,-0.5 2,-0.5 -0.738 2.3-164.4 -88.5 139.0 11.4 -0.1 15.5 19 49 A I E -cd 57 87C 0 37,-2.6 39,-2.5 -2,-0.4 2,-0.8 -0.972 6.5-165.1-126.3 116.3 15.0 1.1 15.5 20 50 A F E -cd 58 88C 0 67,-3.0 69,-3.0 -2,-0.5 2,-0.6 -0.896 15.0-169.2 -99.3 107.6 15.8 4.8 15.1 21 51 A N E -cd 59 89C 1 37,-2.6 39,-2.6 -2,-0.8 2,-0.6 -0.885 6.0-173.9-106.2 115.3 19.4 4.9 14.2 22 52 A H + 0 0 0 67,-2.6 3,-0.1 -2,-0.6 76,-0.1 -0.934 18.6 155.0-117.9 113.9 21.1 8.4 14.3 23 53 A E + 0 0 65 -2,-0.6 11,-2.9 1,-0.3 2,-0.3 0.769 66.4 25.2-104.8 -38.2 24.7 8.7 13.0 24 54 A R - 0 0 28 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.907 67.3-152.4-132.8 158.7 25.1 12.3 12.0 25 55 A F - 0 0 16 6,-0.4 76,-0.2 -2,-0.3 75,-0.1 -0.909 37.0 -74.8-135.5 154.5 23.3 15.5 13.1 26 56 A F > - 0 0 85 74,-3.1 3,-2.3 -2,-0.3 4,-0.5 -0.220 51.7-118.8 -48.8 134.1 22.5 19.0 11.7 27 57 A W G > S+ 0 0 190 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.833 108.7 57.6 -52.0 -39.2 25.7 21.0 11.7 28 58 A H G 3 S+ 0 0 124 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.526 89.6 70.6 -78.7 -5.3 24.5 23.6 14.1 29 59 A L G < S- 0 0 50 -3,-2.3 -1,-0.3 71,-0.2 -2,-0.2 0.675 96.2-140.4 -75.6 -18.5 23.6 21.2 16.9 30 60 A T < + 0 0 119 -3,-1.6 -2,-0.1 -4,-0.5 -3,-0.1 0.902 48.0 148.5 60.5 44.4 27.4 20.8 17.3 31 61 A L - 0 0 43 -5,-0.4 -6,-0.4 -4,-0.1 -1,-0.2 -0.936 44.6-124.2-112.0 130.1 27.1 17.0 17.9 32 62 A P - 0 0 83 0, 0.0 59,-0.0 0, 0.0 -1,-0.0 -0.288 35.4 -89.8 -70.7 157.5 29.8 14.7 16.7 33 63 A E - 0 0 112 1,-0.1 2,-0.7 -9,-0.1 -9,-0.2 -0.273 32.6-131.4 -57.7 149.7 29.2 11.7 14.4 34 64 A R > - 0 0 0 -11,-2.9 3,-1.9 -3,-0.1 4,-0.2 -0.578 26.9-169.7-109.1 69.0 28.3 8.4 16.1 35 65 A R T 3 S+ 0 0 127 -2,-0.7 137,-0.1 1,-0.3 449,-0.1 -0.302 72.5 35.3 -56.6 138.8 30.7 5.9 14.4 36 66 A G T 3> S+ 0 0 13 136,-0.1 4,-1.5 137,-0.1 -1,-0.3 0.199 83.5 109.1 98.1 -13.0 29.8 2.4 15.4 37 67 A T H <> S+ 0 0 0 -3,-1.9 4,-2.6 1,-0.2 5,-0.1 0.881 74.1 55.3 -68.3 -35.6 26.0 3.0 15.5 38 68 A X H > S+ 0 0 35 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.850 103.7 57.2 -62.8 -34.0 25.3 1.0 12.3 39 69 A A H > S+ 0 0 36 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.936 108.5 46.2 -58.9 -46.3 27.0 -1.9 14.0 40 70 A D H X S+ 0 0 0 -4,-1.5 4,-2.7 2,-0.2 5,-0.2 0.932 111.6 51.1 -59.6 -48.9 24.5 -1.5 16.8 41 71 A R H X S+ 0 0 51 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.915 113.7 44.1 -55.5 -46.6 21.6 -1.3 14.4 42 72 A D H X S+ 0 0 91 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.884 112.8 51.4 -69.2 -39.8 22.6 -4.4 12.5 43 73 A N H X S+ 0 0 48 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.925 113.0 45.4 -60.0 -48.0 23.4 -6.4 15.8 44 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.868 108.7 56.7 -64.5 -40.6 19.9 -5.5 17.2 45 75 A T H X S+ 0 0 44 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.930 110.6 44.4 -57.9 -45.3 18.2 -6.3 13.9 46 76 A R H X S+ 0 0 46 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.952 116.0 44.9 -65.8 -50.6 19.7 -9.9 13.9 47 77 A R H X S+ 0 0 86 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.904 117.7 43.3 -64.4 -42.2 18.9 -10.6 17.6 48 78 A F H <>S+ 0 0 2 -4,-2.8 5,-2.2 2,-0.2 3,-0.4 0.887 111.7 54.0 -73.5 -36.4 15.4 -9.2 17.5 49 79 A S H ><5S+ 0 0 53 -4,-2.3 3,-1.8 -5,-0.3 -2,-0.2 0.927 106.3 53.8 -57.3 -44.7 14.6 -10.9 14.2 50 80 A D H 3<5S+ 0 0 126 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.734 104.4 54.8 -62.7 -25.9 15.7 -14.2 15.8 51 81 A L T 3<5S- 0 0 13 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.379 128.4 -98.6 -87.8 1.8 13.2 -13.6 18.6 52 82 A G T < 5S+ 0 0 44 -3,-1.8 -38,-0.6 1,-0.3 -37,-0.5 0.365 73.7 145.7 102.6 -2.3 10.4 -13.3 16.0 53 83 A F < - 0 0 10 -5,-2.2 2,-0.9 -39,-0.2 -1,-0.3 -0.336 52.2-129.6 -69.8 146.6 10.2 -9.5 15.7 54 84 A E E -c 16 0C 93 -39,-2.5 -37,-2.2 2,-0.0 2,-0.4 -0.879 35.5-152.5 -88.2 102.6 9.4 -7.7 12.5 55 85 A V E -c 17 0C 33 -2,-0.9 2,-0.4 -39,-0.2 -37,-0.2 -0.685 17.5-176.5 -89.9 130.2 12.3 -5.2 12.6 56 86 A K E -c 18 0C 83 -39,-2.5 -37,-2.6 -2,-0.4 2,-0.3 -0.991 8.0-161.8-126.3 121.6 11.9 -1.8 10.9 57 87 A X E -c 19 0C 43 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.816 8.5-171.6-107.0 145.1 14.9 0.6 10.8 58 88 A F E -c 20 0C 43 -39,-2.5 -37,-2.6 -2,-0.3 2,-0.5 -0.998 13.9-149.3-133.9 130.5 14.9 4.4 10.1 59 89 A N E -c 21 0C 74 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.1 -0.883 64.8 -21.6-113.0 124.8 18.1 6.3 9.7 60 90 A D S S+ 0 0 53 -39,-2.6 -1,-0.2 -2,-0.5 -38,-0.1 0.792 78.2 179.8 53.8 39.4 18.8 9.9 10.6 61 91 A L - 0 0 26 -3,-0.2 39,-2.5 -40,-0.2 40,-0.2 -0.397 28.8-118.4 -66.2 143.5 15.2 11.0 10.6 62 92 A K > - 0 0 101 37,-0.2 4,-2.7 38,-0.2 5,-0.2 -0.427 34.4-103.5 -72.4 161.6 14.3 14.7 11.3 63 93 A A H > S+ 0 0 13 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.892 121.2 50.8 -60.3 -44.8 12.2 15.1 14.4 64 94 A E H > S+ 0 0 76 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.888 114.0 45.6 -57.7 -43.8 9.0 15.8 12.5 65 95 A E H > S+ 0 0 94 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.892 112.9 49.7 -66.2 -44.9 9.5 12.6 10.4 66 96 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.2 0.934 111.3 48.9 -59.4 -48.2 10.4 10.5 13.4 67 97 A L H X S+ 0 0 57 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.855 111.1 50.4 -63.8 -37.6 7.3 11.7 15.3 68 98 A L H X S+ 0 0 106 -4,-1.7 4,-2.8 -5,-0.2 -1,-0.2 0.935 111.8 48.0 -61.2 -48.1 5.1 11.0 12.2 69 99 A K H X S+ 0 0 54 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.913 113.4 46.3 -62.6 -44.2 6.5 7.5 11.9 70 100 A I H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.903 112.0 51.2 -68.1 -39.3 6.1 6.7 15.6 71 101 A H H X S+ 0 0 95 -4,-2.4 4,-1.0 -5,-0.2 -2,-0.2 0.931 108.9 53.2 -58.8 -46.0 2.5 8.1 15.5 72 102 A E H >X S+ 0 0 80 -4,-2.8 4,-1.3 1,-0.2 3,-0.9 0.926 110.5 45.4 -52.1 -52.8 1.8 5.8 12.5 73 103 A V H 3< S+ 0 0 10 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.852 109.8 55.5 -64.2 -36.4 3.0 2.7 14.3 74 104 A S H 3< S+ 0 0 7 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.692 109.7 47.2 -68.7 -19.3 1.0 3.6 17.4 75 105 A T H << S+ 0 0 87 -4,-1.0 -1,-0.2 -3,-0.9 -2,-0.2 0.647 92.0 89.3-101.1 -18.0 -2.2 3.8 15.4 76 106 A V S < S- 0 0 70 -4,-1.3 2,-0.3 -3,-0.2 44,-0.1 -0.427 92.8 -91.1 -71.0 156.0 -1.9 0.6 13.4 77 107 A S + 0 0 77 1,-0.1 3,-0.2 -2,-0.1 -1,-0.1 -0.527 35.8 179.9 -75.9 132.4 -3.4 -2.5 15.2 78 108 A H > + 0 0 1 -2,-0.3 3,-2.1 1,-0.1 -1,-0.1 0.093 46.7 120.8-109.1 19.0 -1.2 -4.6 17.4 79 109 A A T 3 S+ 0 0 53 1,-0.3 -1,-0.1 -68,-0.0 -2,-0.0 0.832 78.1 41.6 -53.5 -39.4 -4.1 -7.0 18.2 80 110 A D T 3 S+ 0 0 71 -3,-0.2 -67,-2.9 -69,-0.1 2,-0.3 0.144 100.9 95.4 -99.3 21.1 -2.3 -10.1 16.8 81 111 A A B < -b 13 0B 0 -3,-2.1 -67,-0.2 39,-0.2 -66,-0.2 -0.813 65.2-144.9-111.8 149.0 1.1 -9.1 18.4 82 112 A D S S- 0 0 1 -69,-1.4 2,-0.2 -68,-0.6 -67,-0.2 0.859 75.6 -34.6 -72.0 -40.6 2.7 -10.2 21.7 83 113 A C - 0 0 0 -69,-2.0 -67,-0.5 41,-0.2 2,-0.3 -0.873 56.2-105.2-165.4-173.9 4.4 -6.9 22.3 84 114 A F E - e 0 126C 0 41,-2.0 43,-3.3 -2,-0.2 2,-0.4 -0.998 20.8-167.7-141.6 137.6 6.1 -3.8 21.0 85 115 A V E -de 17 127C 0 -69,-2.4 -67,-2.6 -2,-0.3 2,-0.4 -0.966 4.1-178.0-126.5 138.2 9.8 -2.8 20.9 86 116 A C E -de 18 128C 0 41,-2.5 43,-2.5 -2,-0.4 2,-0.4 -0.956 6.9-166.9-141.6 120.2 11.2 0.7 20.1 87 117 A V E -de 19 129C 0 -69,-3.2 -67,-3.0 -2,-0.4 2,-0.5 -0.888 5.2-165.7-112.7 134.1 14.9 1.4 20.1 88 118 A F E -de 20 130C 1 41,-2.8 43,-2.8 -2,-0.4 2,-0.5 -0.989 4.6-177.3-118.1 124.8 16.6 4.8 19.9 89 119 A L E +de 21 131C 0 -69,-3.0 -67,-2.6 -2,-0.5 2,-0.3 -0.953 43.1 89.4-119.8 106.7 20.3 5.0 19.1 90 120 A S S S- 0 0 0 41,-2.5 43,-0.3 -2,-0.5 2,-0.2 -0.923 75.9 -59.8-169.0-176.1 21.5 8.6 19.3 91 121 A H + 0 0 10 -2,-0.3 7,-2.1 7,-0.2 2,-0.3 -0.530 55.4 165.0 -79.3 161.1 22.9 11.5 21.3 92 122 A G E -N 97 0D 9 394,-1.0 43,-0.4 5,-0.2 2,-0.3 -0.980 23.0-171.5-165.0 169.9 21.0 12.7 24.4 93 123 A E E > -N 96 0D 33 3,-1.3 3,-2.2 -2,-0.3 42,-0.2 -0.927 66.8 -7.3-161.2 158.2 21.1 14.7 27.6 94 124 A G T 3 S- 0 0 40 40,-0.4 70,-0.3 -2,-0.3 11,-0.0 -0.296 128.8 -29.3 54.0-122.2 18.6 15.1 30.5 95 125 A N T 3 S+ 0 0 72 68,-0.1 11,-2.6 2,-0.0 12,-0.4 -0.065 119.7 84.9-115.7 32.0 15.4 13.3 29.5 96 126 A H E < -NO 93 105D 21 -3,-2.2 -3,-1.3 9,-0.3 2,-0.3 -0.901 55.3-152.9-132.2 158.0 15.6 13.8 25.7 97 127 A I E -NO 92 104D 2 7,-2.4 7,-3.0 -2,-0.3 2,-0.5 -0.818 28.0-111.6-118.0 166.0 17.3 12.2 22.6 98 128 A Y E - 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