==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 11-AUG-10 3OD5 . COMPND 2 MOLECULE: CASPASE-6; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR X.-J.WANG,X.LIU,K.-T.WANG,Q.CAO,X.-D.SU . 488 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19372.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 346 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 10.2 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 . 39 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 21.5 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 0 100 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 116.0 -2.8 -15.6 42.7 2 32 A D > - 0 0 92 1,-0.1 3,-1.9 446,-0.0 0, 0.0 -0.831 360.0-164.1 -98.7 108.9 -0.0 -17.3 40.7 3 33 A P T 3 S+ 0 0 40 0, 0.0 -1,-0.1 0, 0.0 445,-0.1 0.613 92.5 53.0 -61.0 -12.0 3.5 -16.1 41.5 4 34 A A T 3 S+ 0 0 41 2,-0.1 230,-0.0 230,-0.0 231,-0.0 0.288 76.0 145.4-107.3 8.8 4.7 -17.8 38.3 5 35 A E < - 0 0 72 -3,-1.9 230,-2.8 228,-0.1 2,-0.3 -0.227 30.4-162.2 -56.2 133.6 2.2 -16.2 36.0 6 36 A K B -a 235 0A 95 228,-0.2 230,-0.2 230,-0.0 2,-0.1 -0.852 25.8-101.5-114.9 147.7 3.7 -15.5 32.5 7 37 A Y - 0 0 10 228,-2.5 2,-0.6 -2,-0.3 230,-0.2 -0.441 47.5-102.8 -58.8 144.6 2.5 -13.1 29.8 8 38 A K + 0 0 77 1,-0.1 3,-0.2 -2,-0.1 -1,-0.1 -0.610 44.3 174.5 -72.6 115.2 0.7 -15.1 27.0 9 39 A M + 0 0 30 -2,-0.6 73,-0.1 1,-0.1 -1,-0.1 -0.183 47.8 100.8-118.3 42.6 3.2 -15.3 24.2 10 40 A D + 0 0 133 71,-0.1 -1,-0.1 231,-0.1 4,-0.1 -0.042 45.2 128.2-118.8 26.3 1.2 -17.6 21.9 11 41 A H S S- 0 0 52 2,-0.2 71,-0.1 -3,-0.2 70,-0.1 -0.296 76.7-100.8 -75.2 168.1 -0.2 -15.0 19.4 12 42 A R S S+ 0 0 92 69,-0.1 2,-0.3 1,-0.1 69,-0.2 0.859 106.9 33.0 -61.5 -34.1 0.2 -15.6 15.7 13 43 A R B -b 81 0B 67 67,-2.7 69,-1.2 1,-0.1 -2,-0.2 -0.902 67.9-139.6-120.4 147.1 3.1 -13.1 15.6 14 44 A R - 0 0 6 38,-0.6 69,-2.0 -2,-0.3 68,-0.7 0.936 60.2-120.2 -62.4 -44.0 5.8 -12.2 18.1 15 45 A G - 0 0 2 37,-0.5 39,-2.5 66,-0.2 2,-0.3 -0.700 31.8 -47.2 129.0 176.9 5.4 -8.5 17.1 16 46 A I E -c 54 0C 17 67,-0.4 69,-2.4 -2,-0.2 2,-0.5 -0.599 34.7-163.8 -86.9 138.9 7.3 -5.6 15.6 17 47 A A E -cd 55 85C 1 37,-2.2 39,-2.5 -2,-0.3 2,-0.3 -0.974 12.2-162.1-118.8 114.8 10.7 -4.4 16.7 18 48 A L E -cd 56 86C 0 67,-2.5 69,-3.1 -2,-0.5 2,-0.5 -0.774 2.9-165.1 -93.2 141.2 11.6 -0.9 15.5 19 49 A I E -cd 57 87C 1 37,-2.4 39,-2.6 -2,-0.3 2,-0.7 -0.985 5.5-164.7-129.5 114.9 15.2 0.3 15.5 20 50 A F E -cd 58 88C 0 67,-2.9 69,-2.8 -2,-0.5 2,-0.6 -0.928 15.9-167.5 -97.1 111.9 15.9 4.0 15.1 21 51 A N E -cd 59 89C 3 37,-3.1 39,-2.5 -2,-0.7 2,-0.6 -0.904 7.3-172.9-113.5 113.5 19.5 4.2 14.2 22 52 A H + 0 0 0 67,-2.4 3,-0.1 -2,-0.6 76,-0.1 -0.917 19.7 154.5-115.0 109.7 21.3 7.6 14.3 23 53 A E + 0 0 56 -2,-0.6 11,-2.7 1,-0.2 2,-0.3 0.761 67.5 24.8 -98.9 -37.2 24.9 7.9 13.0 24 54 A R - 0 0 118 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.911 66.4-151.8-132.3 160.2 25.2 11.6 12.1 25 55 A F - 0 0 13 6,-0.4 76,-0.2 -2,-0.3 75,-0.1 -0.924 37.7 -74.8-136.2 154.7 23.5 14.8 13.1 26 56 A F > - 0 0 85 74,-2.9 3,-2.1 -2,-0.3 5,-0.4 -0.198 51.7-118.7 -46.1 135.4 22.6 18.3 11.7 27 57 A W G > S+ 0 0 187 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.833 108.7 60.3 -54.7 -35.3 25.8 20.2 11.7 28 58 A H G 3 S+ 0 0 132 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.616 89.7 68.2 -78.1 -9.5 24.5 22.8 14.1 29 59 A L G < S- 0 0 49 -3,-2.1 -1,-0.3 71,-0.2 -2,-0.2 0.643 95.0-143.0 -76.2 -14.2 23.8 20.4 16.9 30 60 A T < + 0 0 87 -3,-1.8 -2,-0.1 -4,-0.4 -3,-0.1 0.882 45.5 150.7 53.7 45.7 27.6 20.0 17.1 31 61 A L - 0 0 44 -5,-0.4 -6,-0.4 -4,-0.1 -1,-0.2 -0.898 44.9-120.7-108.3 136.2 27.2 16.3 17.9 32 62 A P - 0 0 87 0, 0.0 59,-0.0 0, 0.0 -1,-0.0 -0.369 34.8 -94.3 -74.5 153.8 30.0 13.9 16.8 33 63 A E - 0 0 64 1,-0.1 2,-0.7 -9,-0.1 -9,-0.2 -0.258 30.4-131.6 -59.6 153.6 29.3 11.0 14.5 34 64 A R > - 0 0 0 -11,-2.7 3,-1.8 -3,-0.1 4,-0.2 -0.578 26.0-170.5-112.5 70.1 28.5 7.7 16.2 35 65 A R T 3 S+ 0 0 156 -2,-0.7 138,-0.1 1,-0.2 140,-0.1 -0.332 72.2 38.0 -61.2 145.6 30.7 5.2 14.4 36 66 A G T 3> S+ 0 0 10 137,-0.1 4,-1.6 138,-0.1 3,-0.3 0.183 83.6 107.6 95.2 -12.9 29.8 1.6 15.3 37 67 A T H <> S+ 0 0 0 -3,-1.8 4,-2.4 1,-0.2 5,-0.1 0.874 73.4 55.6 -71.0 -32.7 26.1 2.3 15.5 38 68 A C H > S+ 0 0 51 -4,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.833 103.9 57.0 -71.0 -22.7 25.3 0.4 12.3 39 69 A A H > S+ 0 0 33 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.924 107.7 47.1 -67.0 -44.4 27.0 -2.6 13.9 40 70 A D H X S+ 0 0 0 -4,-1.6 4,-2.9 2,-0.2 5,-0.3 0.928 111.4 52.0 -56.5 -46.9 24.6 -2.3 16.8 41 71 A R H X S+ 0 0 53 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.940 113.4 43.0 -56.6 -49.0 21.7 -2.0 14.3 42 72 A D H X S+ 0 0 89 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.883 113.4 52.1 -66.6 -39.9 22.7 -5.2 12.5 43 73 A N H X S+ 0 0 47 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.935 112.6 44.7 -60.2 -50.0 23.4 -7.1 15.7 44 74 A L H X S+ 0 0 0 -4,-2.9 4,-3.0 1,-0.2 5,-0.4 0.866 108.8 57.5 -63.3 -41.7 20.0 -6.3 17.1 45 75 A T H X S+ 0 0 39 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.931 110.2 44.4 -54.7 -47.7 18.3 -7.1 13.8 46 76 A R H X S+ 0 0 61 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.945 116.1 45.2 -61.8 -50.3 19.8 -10.6 13.9 47 77 A R H X S+ 0 0 81 -4,-2.4 4,-1.0 1,-0.2 -2,-0.2 0.938 117.1 42.7 -65.7 -46.4 19.0 -11.3 17.6 48 78 A F H <>S+ 0 0 3 -4,-3.0 5,-2.2 2,-0.2 3,-0.4 0.890 112.1 54.2 -69.9 -36.1 15.4 -10.0 17.5 49 79 A S H ><5S+ 0 0 54 -4,-2.3 3,-1.9 -5,-0.4 -1,-0.2 0.925 105.9 54.4 -59.8 -39.3 14.7 -11.7 14.2 50 80 A D H 3<5S+ 0 0 119 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.796 104.3 54.3 -63.8 -26.4 15.8 -14.9 15.8 51 81 A L T 3<5S- 0 0 14 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.351 128.4 -98.7 -88.2 2.8 13.3 -14.4 18.6 52 82 A G T < 5S+ 0 0 43 -3,-1.9 -38,-0.6 1,-0.3 -37,-0.5 0.372 73.7 145.0 101.7 -2.1 10.6 -14.0 16.0 53 83 A F < - 0 0 9 -5,-2.2 2,-0.9 -39,-0.2 -1,-0.3 -0.345 52.0-129.2 -68.7 148.7 10.3 -10.3 15.7 54 84 A E E -c 16 0C 93 -39,-2.5 -37,-2.2 -2,-0.1 2,-0.4 -0.879 35.1-151.3 -91.5 101.7 9.5 -8.5 12.5 55 85 A V E -c 17 0C 33 -2,-0.9 2,-0.4 -39,-0.2 -37,-0.2 -0.679 18.7-177.5 -88.4 131.4 12.3 -5.9 12.5 56 86 A K E -c 18 0C 83 -39,-2.5 -37,-2.4 -2,-0.4 2,-0.4 -0.993 8.9-162.5-124.6 125.1 12.0 -2.5 10.9 57 87 A C E -c 19 0C 45 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.877 8.9-170.6-113.0 146.2 14.9 -0.0 10.8 58 88 A F E -c 20 0C 39 -39,-2.6 -37,-3.1 -2,-0.4 2,-0.5 -0.999 13.5-149.7-134.6 130.9 15.0 3.7 10.2 59 89 A N E -c 21 0C 70 -2,-0.4 -37,-0.2 -39,-0.2 -39,-0.1 -0.884 65.7 -21.8-112.0 122.7 18.3 5.5 9.7 60 90 A D S S- 0 0 48 -39,-2.5 -1,-0.2 -2,-0.5 -38,-0.1 0.784 77.9-179.9 56.0 36.6 18.9 9.2 10.7 61 91 A L - 0 0 23 -3,-0.2 39,-2.6 -40,-0.1 40,-0.2 -0.386 28.2-117.9 -63.2 144.2 15.3 10.3 10.6 62 92 A K > - 0 0 95 37,-0.2 4,-2.7 38,-0.2 5,-0.2 -0.389 34.1-102.1 -70.3 158.1 14.4 13.9 11.4 63 93 A A H > S+ 0 0 13 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.908 121.6 48.8 -53.9 -47.7 12.3 14.5 14.5 64 94 A E H > S+ 0 0 160 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.885 114.6 46.1 -61.7 -40.7 9.0 15.1 12.5 65 95 A E H > S+ 0 0 88 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.863 112.6 50.1 -68.4 -42.9 9.6 12.0 10.4 66 96 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.925 111.4 48.4 -58.8 -49.8 10.5 9.9 13.5 67 97 A L H X S+ 0 0 42 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.894 110.5 51.9 -59.7 -41.9 7.3 11.1 15.3 68 98 A L H X S+ 0 0 106 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.931 111.1 47.6 -60.8 -43.7 5.2 10.3 12.2 69 99 A K H X S+ 0 0 53 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.911 113.2 46.2 -68.8 -42.3 6.6 6.8 12.0 70 100 A I H X S+ 0 0 1 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.907 111.8 52.1 -68.2 -35.6 6.1 6.0 15.7 71 101 A H H X S+ 0 0 83 -4,-2.5 4,-0.9 -5,-0.2 -2,-0.2 0.935 108.9 51.9 -61.7 -45.2 2.6 7.4 15.5 72 102 A E H >X S+ 0 0 84 -4,-2.4 4,-1.5 1,-0.2 3,-0.9 0.935 111.0 45.9 -54.1 -51.9 1.9 5.2 12.6 73 103 A V H 3< S+ 0 0 14 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.869 109.0 55.1 -63.4 -35.7 3.1 2.1 14.4 74 104 A S H 3< S+ 0 0 8 -4,-2.3 -1,-0.3 1,-0.2 -2,-0.2 0.677 111.0 47.9 -70.2 -16.4 1.1 3.0 17.5 75 105 A T H << S+ 0 0 105 -3,-0.9 -2,-0.2 -4,-0.9 -1,-0.2 0.709 90.4 87.4-100.8 -24.5 -2.0 3.2 15.4 76 106 A V S < S- 0 0 93 -4,-1.5 2,-0.2 -5,-0.1 44,-0.1 -0.414 93.1 -92.8 -68.2 153.4 -1.8 -0.1 13.4 77 107 A S - 0 0 73 1,-0.1 3,-0.2 -2,-0.1 -1,-0.1 -0.508 34.6-177.6 -74.8 134.5 -3.4 -3.1 15.2 78 108 A H > + 0 0 2 -2,-0.2 3,-1.9 1,-0.1 -1,-0.1 0.013 45.1 124.2-108.2 23.3 -1.1 -5.3 17.3 79 109 A A T 3 S+ 0 0 52 1,-0.3 -1,-0.1 -68,-0.0 -2,-0.0 0.858 75.6 41.6 -53.6 -40.6 -4.0 -7.7 18.1 80 110 A D T 3 S+ 0 0 69 -3,-0.2 -67,-2.7 -69,-0.1 2,-0.3 0.121 100.1 96.2-100.5 26.4 -2.2 -10.8 16.8 81 111 A A B < -b 13 0B 0 -3,-1.9 -67,-0.2 39,-0.2 -66,-0.2 -0.796 65.5-144.2-112.2 153.2 1.1 -9.9 18.4 82 112 A D S S- 0 0 1 -69,-1.2 2,-0.2 -68,-0.7 -67,-0.2 0.833 75.8 -33.1 -79.6 -37.8 2.8 -11.0 21.6 83 113 A C - 0 0 0 -69,-2.0 -67,-0.4 41,-0.2 2,-0.4 -0.905 56.3-109.0-165.2-172.8 4.5 -7.6 22.3 84 114 A F E - e 0 126C 0 41,-2.0 43,-3.1 -2,-0.2 2,-0.4 -0.997 20.1-165.4-144.1 137.3 6.2 -4.6 20.9 85 115 A V E -de 17 127C 0 -69,-2.4 -67,-2.5 -2,-0.4 2,-0.4 -0.970 4.6-176.8-122.3 137.6 9.9 -3.5 20.9 86 116 A C E -de 18 128C 0 41,-2.6 43,-2.5 -2,-0.4 2,-0.4 -0.973 6.4-168.1-138.5 125.4 11.3 -0.1 20.1 87 117 A V E -de 19 129C 0 -69,-3.1 -67,-2.9 -2,-0.4 2,-0.4 -0.912 5.7-166.2-116.6 134.3 15.0 0.6 20.1 88 118 A F E -de 20 130C 2 41,-2.8 43,-2.9 -2,-0.4 2,-0.5 -0.995 3.8-176.1-117.5 129.8 16.8 4.0 19.9 89 119 A L E +de 21 131C 0 -69,-2.8 -67,-2.4 -2,-0.4 2,-0.3 -0.961 44.2 89.1-120.6 107.6 20.5 4.3 19.1 90 120 A S S S- 0 0 0 41,-2.7 43,-0.3 -2,-0.5 2,-0.2 -0.940 75.7 -61.4-168.3-173.6 21.7 7.9 19.3 91 121 A H + 0 0 12 -2,-0.3 7,-2.1 7,-0.2 2,-0.3 -0.514 55.4 157.5 -81.3 161.7 23.0 10.7 21.4 92 122 A G E -N 97 0D 9 154,-1.0 43,-0.3 5,-0.2 2,-0.3 -0.977 22.1-171.6-164.7 178.4 21.1 12.0 24.3 93 123 A E E > +N 96 0D 42 3,-1.4 3,-2.4 -2,-0.3 42,-0.2 -0.929 65.2 1.7-168.9 165.4 21.1 13.8 27.6 94 124 A G T 3 S- 0 0 37 40,-0.5 71,-0.3 -2,-0.3 11,-0.0 -0.324 129.4 -31.6 51.7-125.7 18.7 14.5 30.4 95 125 A N T 3 S+ 0 0 100 69,-0.1 11,-2.7 2,-0.1 12,-0.4 -0.056 119.8 87.9-111.8 26.0 15.4 12.7 29.5 96 126 A H E < -NO 93 105D 19 -3,-2.4 -3,-1.4 9,-0.3 2,-0.3 -0.886 55.0-155.0-128.6 154.2 15.8 13.1 25.7 97 127 A I E -NO 92 104D 2 7,-2.4 7,-3.0 -2,-0.3 2,-0.5 -0.810 29.1-113.2-113.9 165.5 17.3 11.4 22.7 98 128 A Y E - 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