==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-DEC-11 3V6L . COMPND 2 MOLECULE: CASPASE-6; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Q.CAO,X.J.WANG,D.F.LIU,L.F.LI,X.D.SU . 480 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19245.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 339 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 9.6 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 . 43 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 21.9 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 5 3 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 2 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 . 0 4 3 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 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 0 101 0, 0.0 448,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 127.0 32.6 66.3 8.2 2 32 A D > - 0 0 79 1,-0.1 3,-1.8 443,-0.0 0, 0.0 -0.942 360.0-157.6-125.5 115.8 29.6 64.4 9.6 3 33 A P T 3 S+ 0 0 31 0, 0.0 -1,-0.1 0, 0.0 442,-0.1 0.656 94.0 52.5 -63.3 -19.4 29.0 60.7 8.8 4 34 A A T 3 S+ 0 0 53 2,-0.1 229,-0.0 229,-0.1 230,-0.0 0.267 77.2 143.5-100.8 8.4 25.2 61.0 9.6 5 35 A E < - 0 0 71 -3,-1.8 229,-2.4 227,-0.1 2,-0.3 -0.244 31.6-160.8 -59.7 135.4 24.5 63.9 7.3 6 36 A K B -a 234 0A 110 227,-0.2 229,-0.2 229,-0.0 2,-0.1 -0.854 28.2 -97.6-112.0 149.2 21.1 63.8 5.5 7 37 A Y - 0 0 8 227,-2.7 2,-0.5 -2,-0.3 229,-0.2 -0.413 52.3-100.8 -55.0 138.0 19.9 65.7 2.5 8 38 A K + 0 0 126 1,-0.1 3,-0.1 -2,-0.1 -1,-0.1 -0.557 48.7 172.7 -67.6 116.3 17.9 68.7 3.6 9 39 A M + 0 0 33 -2,-0.5 -1,-0.1 1,-0.1 73,-0.1 -0.117 47.3 97.1-121.4 36.9 14.3 67.6 3.3 10 40 A D + 0 0 112 71,-0.1 -1,-0.1 72,-0.1 2,-0.1 -0.161 48.8 129.1-119.5 36.9 12.5 70.5 4.9 11 41 A H S S- 0 0 33 2,-0.2 70,-0.1 -3,-0.1 71,-0.1 -0.351 76.2 -98.6 -79.0 169.1 11.5 72.6 1.8 12 42 A R S S+ 0 0 131 -2,-0.1 2,-0.3 69,-0.1 69,-0.2 0.893 107.6 29.1 -53.2 -43.2 8.0 73.9 1.2 13 43 A R B -b 81 0B 69 67,-2.5 69,-1.5 1,-0.1 -2,-0.2 -0.882 69.0-135.8-122.5 150.3 7.3 70.9 -1.2 14 44 A R - 0 0 6 38,-0.6 69,-2.0 -2,-0.3 68,-0.3 0.923 60.3-122.9 -63.8 -45.8 8.6 67.4 -1.5 15 45 A G - 0 0 2 37,-0.4 39,-2.4 67,-0.2 2,-0.3 -0.749 33.5 -43.7 128.8-175.0 8.9 67.9 -5.2 16 46 A I E -c 54 0C 10 67,-0.5 69,-2.7 -2,-0.2 2,-0.5 -0.669 33.8-162.7 -95.1 141.9 7.6 66.3 -8.4 17 47 A A E -cd 55 85C 0 37,-2.3 39,-2.6 -2,-0.3 2,-0.4 -0.963 13.4-162.1-117.9 111.5 7.4 62.7 -9.3 18 48 A L E -cd 56 86C 0 67,-2.8 69,-3.1 -2,-0.5 2,-0.5 -0.785 3.5-167.0 -92.1 135.2 7.0 62.1 -13.1 19 49 A I E -cd 57 87C 0 37,-2.9 39,-2.6 -2,-0.4 2,-0.8 -0.964 6.7-166.6-125.9 116.8 5.7 58.8 -14.3 20 50 A F E -cd 58 88C 0 67,-2.8 69,-2.9 -2,-0.5 2,-0.6 -0.891 14.5-170.0-101.8 108.6 6.0 57.9 -18.0 21 51 A N E -cd 59 89C 1 37,-3.1 39,-3.0 -2,-0.8 2,-0.6 -0.887 6.1-176.2-109.2 116.5 3.8 54.8 -18.4 22 52 A H + 0 0 1 67,-2.8 3,-0.1 -2,-0.6 37,-0.1 -0.925 20.6 150.5-121.4 112.2 3.9 53.0 -21.8 23 53 A E + 0 0 39 -2,-0.6 11,-2.5 1,-0.2 2,-0.3 0.778 67.3 34.7-103.2 -39.2 1.6 50.1 -22.5 24 54 A R - 0 0 72 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.848 67.3-154.2-119.4 158.2 1.2 50.1 -26.3 25 55 A F - 0 0 16 6,-0.3 76,-0.2 -2,-0.3 75,-0.1 -0.938 35.8 -76.3-135.8 152.3 3.6 51.1 -29.1 26 56 A F >> - 0 0 86 74,-3.0 3,-2.5 -2,-0.3 4,-0.5 -0.165 48.1-121.6 -41.7 127.8 3.5 52.4 -32.6 27 57 A W G >4 S+ 0 0 200 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.797 107.8 57.0 -45.8 -41.8 2.5 49.4 -34.9 28 58 A H G 34 S+ 0 0 127 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.537 93.4 67.0 -78.2 -6.0 5.6 49.6 -37.0 29 59 A L G <4 S- 0 0 48 -3,-2.5 -1,-0.3 71,-0.2 -2,-0.2 0.660 93.6-145.8 -79.0 -19.5 7.9 49.2 -34.1 30 60 A T << + 0 0 117 -3,-1.3 -3,-0.1 -4,-0.5 -2,-0.1 0.932 41.6 153.1 50.3 51.9 6.5 45.6 -33.7 31 61 A L - 0 0 20 -5,-0.4 -6,-0.3 -6,-0.1 -1,-0.2 -0.905 44.8-116.8-108.4 141.5 6.8 45.7 -29.9 32 62 A P - 0 0 48 0, 0.0 103,-0.2 0, 0.0 2,-0.1 -0.338 36.6 -99.5 -71.5 157.7 4.5 43.7 -27.6 33 63 A E - 0 0 108 1,-0.1 2,-1.0 -9,-0.1 -9,-0.2 -0.451 23.4-128.0 -74.2 147.3 2.2 45.4 -25.2 34 64 A R > - 0 0 3 -11,-2.5 3,-1.7 -2,-0.1 4,-0.2 -0.587 31.7-168.6 -92.8 73.2 3.1 45.8 -21.6 35 65 A R T 3 S+ 0 0 136 -2,-1.0 107,-0.2 1,-0.3 139,-0.1 -0.380 71.6 31.1 -69.1 133.2 -0.0 44.4 -20.0 36 66 A G T >> S+ 0 0 8 137,-0.1 4,-1.3 -2,-0.1 3,-0.7 0.183 84.6 111.4 102.2 -14.0 -0.1 45.0 -16.2 37 67 A T H <> + 0 0 0 -3,-1.7 4,-2.4 1,-0.2 -2,-0.1 0.796 69.2 62.0 -64.3 -29.5 1.9 48.3 -16.5 38 68 A C H 3> S+ 0 0 35 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.854 100.5 53.7 -67.0 -32.4 -1.2 50.4 -15.5 39 69 A A H <> S+ 0 0 33 -3,-0.7 4,-2.5 2,-0.2 -1,-0.2 0.896 107.9 51.3 -66.1 -39.0 -1.2 48.6 -12.1 40 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.7 2,-0.2 -2,-0.2 0.951 109.8 49.8 -58.6 -49.8 2.4 49.6 -11.7 41 71 A R H X S+ 0 0 47 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.930 113.8 43.4 -55.6 -50.6 1.5 53.2 -12.5 42 72 A D H X S+ 0 0 85 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.901 112.7 52.8 -65.3 -41.6 -1.4 53.4 -10.0 43 73 A N H X S+ 0 0 41 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.953 113.1 44.8 -58.0 -49.6 0.6 51.6 -7.3 44 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 5,-0.3 0.858 110.1 54.3 -62.7 -39.1 3.5 54.1 -7.8 45 75 A T H X S+ 0 0 41 -4,-2.4 4,-2.2 -5,-0.2 5,-0.3 0.926 110.8 46.3 -61.1 -46.9 1.1 57.1 -7.8 46 76 A R H X S+ 0 0 146 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.975 115.7 44.9 -60.1 -54.9 -0.4 56.1 -4.5 47 77 A R H X S+ 0 0 47 -4,-2.3 4,-0.7 -5,-0.2 -2,-0.2 0.893 115.6 45.3 -60.0 -44.1 2.9 55.4 -2.8 48 78 A F H <>S+ 0 0 0 -4,-2.7 5,-2.4 2,-0.2 3,-0.4 0.879 111.4 50.4 -74.1 -36.6 4.7 58.5 -4.0 49 79 A S H ><5S+ 0 0 52 -4,-2.2 3,-2.4 -5,-0.3 -1,-0.2 0.918 106.0 57.5 -64.8 -39.2 1.9 61.0 -3.3 50 80 A D H 3<5S+ 0 0 113 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.743 102.7 55.2 -59.8 -23.9 1.6 59.5 0.2 51 81 A L T 3<5S- 0 0 15 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.312 132.0 -97.7 -90.4 7.0 5.3 60.5 0.6 52 82 A G T < 5S+ 0 0 42 -3,-2.4 -38,-0.6 1,-0.3 -37,-0.4 0.423 74.9 145.1 97.2 0.5 4.3 64.0 -0.3 53 83 A F < - 0 0 8 -5,-2.4 2,-0.9 -39,-0.2 -1,-0.3 -0.406 53.0-128.8 -72.4 145.6 5.2 64.0 -4.0 54 84 A E E -c 16 0C 87 -39,-2.4 -37,-2.3 -2,-0.1 2,-0.4 -0.863 37.3-151.7 -86.6 104.4 3.1 65.9 -6.6 55 85 A V E -c 17 0C 34 -2,-0.9 2,-0.5 -39,-0.2 -37,-0.2 -0.690 18.8-175.2 -90.1 132.0 2.7 63.0 -9.0 56 86 A K E -c 18 0C 68 -39,-2.6 -37,-2.9 -2,-0.4 2,-0.4 -0.983 7.7-166.6-124.8 116.8 2.2 63.6 -12.8 57 87 A C E -c 19 0C 42 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.823 5.5-171.3-104.4 146.0 1.5 60.6 -14.9 58 88 A F E -c 20 0C 66 -39,-2.6 -37,-3.1 -2,-0.4 2,-0.5 -0.995 11.6-149.0-136.7 127.7 1.7 60.4 -18.7 59 89 A N E -c 21 0C 74 -2,-0.4 -37,-0.2 -39,-0.2 -39,-0.1 -0.863 66.8 -22.6-104.4 125.1 0.5 57.5 -20.7 60 90 A D S S- 0 0 36 -39,-3.0 -1,-0.2 -2,-0.5 -38,-0.1 0.789 77.6-177.8 54.0 39.2 1.9 56.4 -24.1 61 91 A L - 0 0 21 -3,-0.2 39,-2.7 -40,-0.2 40,-0.2 -0.392 24.7-122.6 -66.7 144.9 3.5 59.7 -25.0 62 92 A K > - 0 0 102 37,-0.2 4,-3.1 38,-0.2 3,-0.3 -0.444 35.6 -97.4 -78.1 162.9 5.2 59.9 -28.4 63 93 A A H > S+ 0 0 16 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.877 124.0 49.0 -56.3 -43.0 8.9 61.0 -28.3 64 94 A E H > S+ 0 0 156 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.912 114.4 44.8 -60.0 -46.8 8.1 64.6 -29.1 65 95 A E H > S+ 0 0 92 -3,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.907 113.3 50.3 -65.4 -43.2 5.4 64.9 -26.4 66 96 A L H X S+ 0 0 1 -4,-3.1 4,-2.6 1,-0.2 5,-0.2 0.916 111.4 48.6 -64.0 -42.4 7.6 63.1 -23.9 67 97 A L H X S+ 0 0 59 -4,-2.6 4,-2.6 -5,-0.3 -1,-0.2 0.889 111.0 50.8 -63.1 -43.1 10.6 65.4 -24.6 68 98 A L H X S+ 0 0 116 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.956 112.9 45.1 -58.4 -52.4 8.3 68.5 -24.3 69 99 A K H X S+ 0 0 13 -4,-2.6 4,-2.1 1,-0.2 5,-0.2 0.948 116.8 43.9 -58.5 -51.8 6.9 67.4 -20.9 70 100 A I H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.867 111.7 54.3 -66.3 -36.4 10.2 66.4 -19.4 71 101 A H H X S+ 0 0 89 -4,-2.6 4,-0.9 -5,-0.2 -1,-0.2 0.896 109.1 48.3 -61.8 -41.6 12.0 69.5 -20.7 72 102 A E H X S+ 0 0 120 -4,-2.2 4,-1.6 2,-0.2 3,-0.5 0.909 110.2 49.6 -70.0 -38.5 9.4 71.8 -19.1 73 103 A V H < S+ 0 0 12 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.895 110.5 53.3 -62.4 -36.8 9.6 70.0 -15.7 74 104 A S H < S+ 0 0 6 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.733 112.2 44.1 -71.1 -20.2 13.4 70.3 -15.9 75 105 A T H < S+ 0 0 106 -4,-0.9 -1,-0.2 -3,-0.5 -2,-0.2 0.650 90.9 90.8-103.5 -16.9 13.2 74.1 -16.6 76 106 A V S < S- 0 0 70 -4,-1.6 2,-0.2 -3,-0.1 44,-0.1 -0.451 93.3 -89.7 -70.9 154.9 10.6 75.1 -13.9 77 107 A S - 0 0 78 1,-0.1 3,-0.1 -2,-0.1 -1,-0.1 -0.442 37.5-179.8 -71.9 136.8 12.1 76.1 -10.6 78 108 A H > + 0 0 0 -2,-0.2 3,-2.4 -4,-0.1 -1,-0.1 0.157 47.4 118.7-112.5 15.0 12.7 73.4 -8.0 79 109 A A T 3 S+ 0 0 60 1,-0.3 -1,-0.1 -68,-0.0 -2,-0.0 0.795 78.5 43.9 -53.5 -34.5 14.2 75.8 -5.5 80 110 A D T 3 S+ 0 0 60 -3,-0.1 -67,-2.5 -69,-0.1 2,-0.3 0.110 100.6 92.5-100.0 22.4 11.4 75.2 -2.9 81 111 A A B < -b 13 0B 0 -3,-2.4 -67,-0.2 39,-0.2 -66,-0.2 -0.868 66.9-142.6-117.6 150.7 11.4 71.4 -3.4 82 112 A D S S- 0 0 0 -69,-1.5 2,-0.3 -68,-0.3 -67,-0.2 0.869 74.1 -36.4 -73.0 -41.5 13.3 68.6 -1.6 83 113 A C - 0 0 0 -69,-2.0 -67,-0.5 41,-0.1 2,-0.4 -0.908 55.0-105.1-166.6-173.2 14.0 66.4 -4.6 84 114 A F E - e 0 126C 0 41,-1.8 43,-3.1 -2,-0.3 2,-0.4 -1.000 20.2-166.0-142.5 136.2 12.9 65.0 -7.9 85 115 A V E -de 17 127C 0 -69,-2.7 -67,-2.8 -2,-0.4 2,-0.4 -0.957 4.9-177.8-123.2 140.6 11.6 61.6 -9.0 86 116 A C E -de 18 128C 0 41,-2.6 43,-3.0 -2,-0.4 2,-0.4 -0.993 5.2-166.6-139.3 130.4 11.2 60.2 -12.5 87 117 A V E -de 19 129C 0 -69,-3.1 -67,-2.8 -2,-0.4 2,-0.5 -0.952 3.8-165.2-119.2 134.6 9.8 56.8 -13.4 88 118 A F E +de 20 130C 1 41,-2.6 43,-2.7 -2,-0.4 2,-0.6 -0.981 6.9 179.2-118.1 119.6 10.0 55.0 -16.8 89 119 A L E +de 21 131C 0 -69,-2.9 -67,-2.8 -2,-0.5 2,-0.2 -0.904 45.2 89.1-117.7 98.5 7.7 52.1 -17.4 90 120 A S E S- e 0 132C 0 41,-1.7 43,-0.7 -2,-0.6 2,-0.3 -0.866 80.9 -64.0-163.6-174.6 8.4 50.9 -20.9 91 121 A H E + e 0 133C 3 -2,-0.2 7,-2.7 41,-0.2 2,-0.3 -0.661 57.3 171.1 -82.0 155.6 10.4 48.8 -23.2 92 122 A G E -N 97 0D 0 41,-1.2 2,-0.3 -2,-0.3 5,-0.2 -0.975 19.3-169.0-158.6 165.2 14.1 49.7 -23.3 93 123 A E E > -N 96 0D 27 3,-2.4 3,-2.8 -2,-0.3 55,-0.3 -0.912 59.1 -32.8-162.1 134.9 17.5 48.5 -24.6 94 124 A G B 3 S-p 148 0E 12 53,-2.6 55,-1.8 -2,-0.3 53,-0.1 -0.334 130.1 -14.5 57.5-122.1 21.1 49.4 -24.0 95 125 A N T 3 S+ 0 0 77 53,-0.2 11,-3.1 -2,-0.1 12,-0.4 0.322 122.2 90.7 -93.6 8.3 21.1 53.2 -23.3 96 126 A H E < -NO 93 105D 51 -3,-2.8 -3,-2.4 9,-0.3 2,-0.3 -0.801 50.6-165.7-114.5 149.6 17.5 53.7 -24.6 97 127 A I E -NO 92 104D 2 7,-2.5 7,-2.6 -2,-0.3 2,-0.5 -0.930 30.7-119.7-119.0 148.0 14.0 53.7 -23.4 98 128 A Y E - 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