==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-FEB-11 3QNW . COMPND 2 MOLECULE: CASPASE-6; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.MUELLER,M.LAMERS,A.RITCHIE,H.PARK,C.DOMINGUEZ,I.MUNOZ,M.MA . 897 13 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 37948.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 628 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 126 14.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 4.7 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 . 92 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 266 29.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.7 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 0 2 1 8 1 0 3 0 0 1 4 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 0 0 0 6 10 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 . 7 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 0 145 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 138.5 -15.8 -10.5 39.8 2 32 A D > - 0 0 56 1,-0.1 3,-1.5 413,-0.0 0, 0.0 -0.957 360.0-155.7-147.5 115.8 -17.1 -10.3 36.3 3 33 A P T 3 S+ 0 0 27 0, 0.0 412,-0.1 0, 0.0 -1,-0.1 0.643 98.3 49.4 -68.5 -14.5 -16.1 -12.2 33.1 4 34 A A T 3 S+ 0 0 19 678,-0.1 678,-0.2 216,-0.1 2,-0.1 0.116 76.8 140.8-110.3 20.0 -17.4 -9.4 30.8 5 35 A E < - 0 0 73 -3,-1.5 216,-2.3 214,-0.1 2,-0.3 -0.393 34.8-157.4 -66.8 139.7 -15.8 -6.4 32.5 6 36 A K B -a 221 0A 42 214,-0.2 216,-0.2 -2,-0.1 2,-0.1 -0.815 24.4 -96.7-116.4 152.9 -14.5 -3.8 30.1 7 37 A Y - 0 0 10 214,-2.6 2,-0.7 -2,-0.3 216,-0.2 -0.432 49.2-103.1 -60.4 143.8 -11.9 -1.0 30.4 8 38 A K + 0 0 61 1,-0.1 3,-0.2 -2,-0.1 -1,-0.1 -0.657 47.3 171.0 -73.9 111.9 -13.5 2.3 31.2 9 39 A M + 0 0 32 -2,-0.7 -1,-0.1 1,-0.1 73,-0.1 -0.263 46.0 99.3-118.9 44.0 -13.4 4.2 27.9 10 40 A D + 0 0 130 71,-0.1 -1,-0.1 72,-0.1 4,-0.1 0.021 46.8 126.9-121.3 23.7 -15.5 7.2 28.9 11 41 A H S S- 0 0 59 2,-0.2 71,-0.1 -3,-0.2 70,-0.1 -0.217 76.4 -98.8 -74.6 172.1 -12.8 9.8 29.6 12 42 A R S S+ 0 0 90 68,-0.1 2,-0.3 69,-0.1 69,-0.2 0.909 105.3 28.4 -63.1 -43.8 -12.9 13.2 27.8 13 43 A R B -b 81 0B 153 67,-2.7 69,-1.1 1,-0.1 -2,-0.2 -0.782 69.1-136.0-113.8 159.1 -10.4 12.2 25.1 14 44 A R - 0 0 1 38,-0.8 69,-2.6 -2,-0.3 68,-1.0 0.952 57.2-119.4 -70.9 -55.7 -9.5 8.9 23.5 15 45 A G - 0 0 6 37,-0.5 39,-2.6 66,-0.2 2,-0.4 -0.852 36.9 -40.3 141.3-176.4 -5.8 9.6 23.7 16 46 A I E -c 54 0C 25 67,-0.4 69,-2.6 -2,-0.3 2,-0.7 -0.685 36.1-161.0 -84.3 131.9 -2.7 9.9 21.6 17 47 A A E -cd 55 85C 0 37,-1.5 39,-2.1 -2,-0.4 2,-0.4 -0.877 19.4-161.8-108.1 92.8 -2.2 7.7 18.6 18 48 A L E -cd 56 86C 4 67,-3.2 69,-3.5 -2,-0.7 2,-0.5 -0.630 6.8-166.7 -80.6 128.4 1.6 8.1 18.0 19 49 A I E -cd 57 87C 0 37,-3.2 39,-2.0 -2,-0.4 2,-0.5 -0.932 4.7-170.9-120.4 108.7 2.8 7.0 14.6 20 50 A F E -cd 58 88C 3 67,-3.3 69,-3.2 -2,-0.5 2,-0.6 -0.866 7.4-159.0-104.2 123.9 6.6 6.6 14.2 21 51 A N E -cd 59 89C 10 37,-2.0 39,-1.0 -2,-0.5 2,-0.9 -0.891 11.3-145.4-103.2 114.4 8.3 6.1 10.8 22 52 A H + 0 0 0 67,-3.3 69,-0.5 -2,-0.6 37,-0.1 -0.669 42.8 142.9 -79.5 103.6 11.8 4.5 11.0 23 53 A E > + 0 0 35 -2,-0.9 3,-0.7 67,-0.1 -1,-0.2 0.725 28.2 100.3-117.8 -32.7 13.6 6.2 8.0 24 54 A R T 3 S+ 0 0 65 1,-0.2 37,-0.1 74,-0.1 3,-0.1 -0.217 83.8 23.2 -64.4 152.0 17.2 7.0 8.9 25 55 A F T 3 S+ 0 0 85 1,-0.2 2,-0.5 36,-0.1 73,-0.3 0.755 91.8 121.8 63.3 30.1 20.1 4.7 7.7 26 56 A F < + 0 0 25 -3,-0.7 2,-0.2 68,-0.1 3,-0.2 -0.921 36.1 175.5-126.8 107.0 17.9 3.4 4.8 27 57 A W + 0 0 186 -2,-0.5 68,-0.1 1,-0.2 -3,-0.0 -0.707 55.1 42.8-111.2 160.5 19.3 3.9 1.2 28 58 A H - 0 0 93 -2,-0.2 2,-0.7 1,-0.2 -1,-0.2 0.950 68.9-175.8 67.3 53.9 18.0 2.7 -2.1 29 59 A L - 0 0 79 -3,-0.2 -1,-0.2 4,-0.0 2,-0.1 -0.738 14.6-145.2 -82.6 113.5 14.3 3.5 -1.4 30 60 A T > - 0 0 70 -2,-0.7 4,-2.4 1,-0.1 5,-0.1 -0.315 20.9-109.5 -78.7 164.9 12.3 2.4 -4.3 31 61 A L H > S+ 0 0 120 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.900 119.2 48.2 -63.6 -44.2 9.2 4.1 -5.7 32 62 A P H > S+ 0 0 55 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.901 112.4 50.4 -61.8 -39.9 6.8 1.4 -4.5 33 63 A E H > S+ 0 0 24 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.909 110.6 49.7 -61.1 -44.0 8.4 1.4 -1.0 34 64 A R H X S+ 0 0 36 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.934 115.5 40.4 -63.4 -49.2 8.1 5.2 -0.8 35 65 A R H X S+ 0 0 156 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.701 112.1 57.5 -76.0 -20.5 4.4 5.4 -1.7 36 66 A G H X S+ 0 0 0 -4,-1.6 4,-2.9 -5,-0.2 126,-0.2 0.898 104.5 50.7 -72.3 -43.7 3.6 2.3 0.4 37 67 A T H X S+ 0 0 16 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.911 112.8 46.7 -57.4 -44.8 5.0 3.9 3.5 38 68 A C H X S+ 0 0 52 -4,-1.5 4,-2.2 2,-0.2 -1,-0.2 0.819 111.7 52.5 -65.0 -33.2 2.9 7.0 2.8 39 69 A A H X S+ 0 0 25 -4,-1.3 4,-2.1 2,-0.2 -2,-0.2 0.898 110.4 46.6 -68.9 -42.9 -0.1 4.6 2.2 40 70 A D H X S+ 0 0 2 -4,-2.9 4,-2.7 2,-0.2 5,-0.2 0.935 114.8 46.5 -64.7 -47.8 0.4 2.9 5.5 41 71 A R H X S+ 0 0 69 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.950 115.3 45.0 -59.5 -52.2 0.7 6.1 7.5 42 72 A D H X S+ 0 0 95 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.882 114.4 49.1 -60.5 -42.3 -2.3 7.8 5.8 43 73 A N H X S+ 0 0 43 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.939 114.4 45.1 -64.1 -47.2 -4.4 4.7 6.2 44 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 5,-0.3 0.868 111.5 54.2 -61.0 -38.8 -3.4 4.4 9.9 45 75 A T H X S+ 0 0 41 -4,-2.8 4,-1.5 -5,-0.2 -2,-0.2 0.881 111.1 44.4 -66.1 -38.9 -4.1 8.1 10.3 46 76 A R H X S+ 0 0 148 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.954 114.3 47.0 -68.8 -51.0 -7.6 7.9 8.9 47 77 A R H X S+ 0 0 49 -4,-2.3 4,-0.5 1,-0.2 -2,-0.2 0.876 115.6 43.3 -66.2 -40.4 -8.7 4.8 10.8 48 78 A F H ><>S+ 0 0 2 -4,-2.0 5,-2.0 -5,-0.2 3,-0.9 0.900 111.1 55.1 -72.2 -40.1 -7.4 5.9 14.2 49 79 A S H ><5S+ 0 0 50 -4,-1.5 3,-2.0 -5,-0.3 -2,-0.2 0.911 104.5 54.0 -55.7 -44.6 -8.7 9.5 13.9 50 80 A D H 3<5S+ 0 0 119 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.675 102.8 58.4 -67.7 -18.2 -12.2 8.1 13.2 51 81 A L T <<5S- 0 0 15 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.232 129.1 -96.1 -92.4 11.2 -12.0 6.2 16.4 52 82 A G T < 5S+ 0 0 40 -3,-2.0 -38,-0.8 1,-0.3 -37,-0.5 0.423 76.7 143.4 94.3 1.3 -11.4 9.4 18.4 53 83 A F < - 0 0 10 -5,-2.0 2,-0.9 -39,-0.2 -1,-0.3 -0.416 52.1-132.0 -76.2 148.9 -7.6 9.4 18.6 54 84 A E E -c 16 0C 81 -39,-2.6 -37,-1.5 -2,-0.1 2,-0.2 -0.858 33.3-145.1 -95.5 96.2 -5.5 12.5 18.3 55 85 A V E -c 17 0C 31 -2,-0.9 2,-0.5 -39,-0.2 -37,-0.2 -0.463 18.4-172.9 -73.6 129.7 -2.9 11.2 15.8 56 86 A K E -c 18 0C 105 -39,-2.1 -37,-3.2 -2,-0.2 2,-0.4 -0.990 5.6-169.4-122.4 121.9 0.7 12.4 16.1 57 87 A C E +c 19 0C 60 -2,-0.5 2,-0.3 -39,-0.2 -37,-0.2 -0.911 16.7 146.0-113.0 136.8 3.1 11.5 13.3 58 88 A F E -c 20 0C 30 -39,-2.0 -37,-2.0 -2,-0.4 2,-0.2 -0.977 23.2-152.0-157.3 168.5 6.9 11.9 13.3 59 89 A N E -c 21 0C 45 -2,-0.3 4,-0.3 -39,-0.2 -37,-0.2 -0.718 27.4-114.6-132.6-176.4 10.1 10.3 12.0 60 90 A D S S+ 0 0 1 -39,-1.0 -38,-0.1 -2,-0.2 6,-0.1 0.111 80.8 102.7-111.3 20.5 13.8 10.0 12.8 61 91 A L S S+ 0 0 113 1,-0.1 -1,-0.1 -37,-0.1 -36,-0.1 0.916 86.8 36.7 -70.8 -45.0 15.4 11.9 9.9 62 92 A K S S- 0 0 59 -3,-0.2 -2,-0.1 1,-0.1 -1,-0.1 0.987 76.3-163.4 -73.6 -60.9 16.2 15.1 11.7 63 93 A A S > S+ 0 0 49 -4,-0.3 4,-1.9 1,-0.0 5,-0.2 -0.195 79.7 73.8 97.7 -38.6 17.3 13.9 15.2 64 94 A E H > S+ 0 0 82 2,-0.2 4,-1.9 1,-0.2 5,-0.1 0.974 104.9 36.0 -63.5 -56.9 16.9 17.4 16.7 65 95 A E H > S+ 0 0 108 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.608 110.4 66.7 -73.9 -13.5 13.1 17.1 16.6 66 96 A L H > S+ 0 0 19 2,-0.2 4,-3.4 3,-0.2 3,-0.2 0.967 106.6 38.8 -65.8 -56.4 13.4 13.3 17.4 67 97 A L H X S+ 0 0 59 -4,-1.9 4,-2.4 1,-0.2 5,-0.3 0.902 116.2 53.2 -59.1 -42.7 14.8 14.2 20.9 68 98 A L H X S+ 0 0 65 -4,-1.9 4,-0.7 1,-0.2 -1,-0.2 0.811 114.6 42.7 -60.3 -32.4 12.3 17.0 21.1 69 99 A K H X S+ 0 0 20 -4,-1.3 4,-2.4 -3,-0.2 -2,-0.2 0.889 111.6 51.9 -80.3 -44.8 9.6 14.5 20.2 70 100 A I H X S+ 0 0 48 -4,-3.4 4,-1.4 1,-0.2 -2,-0.2 0.901 113.3 44.7 -61.2 -42.3 10.8 11.7 22.5 71 101 A H H X S+ 0 0 126 -4,-2.4 4,-1.6 -5,-0.2 -1,-0.2 0.798 110.2 56.7 -71.3 -29.7 10.9 14.0 25.5 72 102 A E H < S+ 0 0 45 -4,-0.7 4,-0.5 -5,-0.3 -2,-0.2 0.933 109.4 44.0 -64.4 -46.5 7.5 15.5 24.6 73 103 A V H < S+ 0 0 24 -4,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.774 110.5 57.1 -70.9 -27.3 5.9 12.0 24.7 74 104 A S H < S+ 0 0 53 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.887 113.3 38.5 -64.1 -41.7 7.7 11.3 28.0 75 105 A T S < S+ 0 0 96 -4,-1.6 2,-0.2 -3,-0.1 -1,-0.2 0.338 87.7 118.9 -98.7 3.7 6.2 14.3 29.7 76 106 A V - 0 0 48 -4,-0.5 2,-0.5 -3,-0.3 -3,-0.0 -0.509 58.5-135.9 -72.4 137.3 2.7 14.2 28.2 77 107 A S - 0 0 91 -2,-0.2 3,-0.2 1,-0.1 -2,-0.1 -0.835 19.8-177.2 -93.8 131.3 -0.2 13.7 30.7 78 108 A H > + 0 0 6 -2,-0.5 3,-2.0 1,-0.1 -1,-0.1 0.016 43.8 123.9-111.7 24.1 -2.8 11.2 29.7 79 109 A A T 3 S+ 0 0 63 1,-0.3 -1,-0.1 -68,-0.0 -2,-0.0 0.805 80.7 38.1 -58.6 -34.4 -5.0 11.9 32.8 80 110 A D T 3 S+ 0 0 56 -3,-0.2 -67,-2.7 -69,-0.1 2,-0.3 0.173 102.6 98.6-101.5 15.7 -8.1 12.7 30.7 81 111 A A B < -b 13 0B 8 -3,-2.0 -67,-0.2 39,-0.2 -66,-0.2 -0.757 65.0-144.2-108.3 150.8 -7.4 10.0 28.0 82 112 A D S S- 0 0 0 -69,-1.1 2,-0.2 -68,-1.0 -67,-0.2 0.916 75.5 -31.3 -71.9 -48.1 -8.8 6.5 27.6 83 113 A C - 0 0 0 -69,-2.6 -67,-0.4 41,-0.1 2,-0.3 -0.784 56.9-108.9-154.7-170.0 -5.7 4.9 26.3 84 114 A F E - e 0 126C 3 41,-1.6 43,-2.3 -2,-0.2 2,-0.4 -0.985 21.4-167.8-142.8 132.2 -2.4 5.3 24.4 85 115 A V E -de 17 127C 0 -69,-2.6 -67,-3.2 -2,-0.3 2,-0.4 -0.967 4.1-177.7-121.4 137.0 -1.5 3.9 21.0 86 116 A C E -de 18 128C 3 41,-2.3 43,-2.3 -2,-0.4 2,-0.6 -0.960 6.5-165.3-134.7 116.5 2.0 3.8 19.4 87 117 A V E -de 19 129C 0 -69,-3.5 -67,-3.3 -2,-0.4 2,-0.6 -0.904 3.3-162.4-102.0 121.1 2.7 2.4 15.9 88 118 A F E -de 20 130C 3 41,-2.6 43,-2.6 -2,-0.6 2,-0.4 -0.918 14.1-171.8 -99.2 116.1 6.3 1.7 14.9 89 119 A L E +de 21 131C 3 -69,-3.2 -67,-3.3 -2,-0.6 2,-0.3 -0.903 12.0 158.1-112.4 135.5 6.7 1.5 11.2 90 120 A S - 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