==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 03-SEP-08 3EDQ . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR G.FU . 477 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18292.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 359 75.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 13.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 10.9 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 . 55 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 22.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 2 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 0 0 0 3 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 4 3 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 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 35 A N 0 0 108 0, 0.0 227,-3.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 160.3 9.9 13.6 37.9 2 36 A S B -a 228 0A 47 225,-0.3 227,-0.2 227,-0.0 2,-0.0 -0.927 360.0-100.7-130.6 141.7 10.9 12.8 34.4 3 37 A Y - 0 0 6 225,-2.6 2,-0.6 -2,-0.4 227,-0.3 -0.384 45.1-107.4 -60.4 140.8 13.5 10.7 32.6 4 38 A K + 0 0 100 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.629 42.9 172.5 -68.3 113.8 16.5 12.6 31.4 5 39 A M + 0 0 8 -2,-0.6 73,-0.1 1,-0.1 -1,-0.1 0.083 53.5 87.9-114.6 22.5 16.1 12.7 27.6 6 40 A D + 0 0 79 71,-0.1 -1,-0.1 72,-0.1 4,-0.1 -0.021 49.7 127.9-115.8 23.8 18.9 15.0 26.7 7 41 A Y S S- 0 0 78 -3,-0.2 71,-0.1 2,-0.2 69,-0.1 -0.381 82.5 -94.1 -61.5 166.7 21.7 12.6 26.3 8 42 A P S S+ 0 0 89 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.761 111.3 36.7 -56.6 -25.8 23.5 13.0 23.0 9 43 A E B -b 77 0B 74 67,-2.3 69,-2.4 1,-0.1 70,-0.2 -0.993 66.7-144.8-133.5 139.0 21.3 10.3 21.4 10 44 A M - 0 0 27 38,-0.8 69,-1.2 -2,-0.4 2,-0.2 0.871 60.9-120.4 -62.6 -38.6 17.6 9.5 21.9 11 45 A G - 0 0 1 37,-0.4 39,-2.5 67,-0.2 -1,-0.2 -0.727 34.9 -39.3 129.7-178.2 18.6 5.9 21.4 12 46 A L E -c 50 0C 0 67,-0.5 69,-2.5 -2,-0.2 2,-0.4 -0.594 34.5-161.6 -82.4 146.4 17.9 2.9 19.2 13 47 A C E -cd 51 81C 0 37,-2.2 39,-2.7 -2,-0.2 2,-0.6 -0.942 12.3-165.0-124.3 103.5 14.6 1.9 17.8 14 48 A I E -cd 52 82C 0 67,-2.7 69,-3.5 -2,-0.4 2,-0.6 -0.821 2.0-166.8 -91.3 120.8 14.7 -1.8 16.7 15 49 A I E -cd 53 83C 0 37,-2.8 39,-3.3 -2,-0.6 2,-0.7 -0.928 3.4-167.2-113.0 113.3 11.8 -2.8 14.4 16 50 A I E -cd 54 84C 2 67,-3.1 69,-2.8 -2,-0.6 2,-0.7 -0.898 7.6-171.7-102.2 114.7 11.4 -6.5 13.9 17 51 A N E -cd 55 85C 3 37,-3.2 39,-2.4 -2,-0.7 2,-0.7 -0.875 5.0-177.2-115.4 96.6 8.9 -7.0 11.0 18 52 A N + 0 0 0 67,-2.8 3,-0.1 -2,-0.7 76,-0.1 -0.841 18.4 150.8-101.3 116.0 7.8 -10.7 10.4 19 53 A K + 0 0 59 -2,-0.7 11,-2.5 1,-0.3 2,-0.4 0.779 59.0 48.0-109.8 -41.7 5.5 -11.1 7.4 20 54 A N - 0 0 75 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.936 66.1-173.0-116.5 131.4 6.1 -14.6 6.1 21 55 A F - 0 0 25 -2,-0.4 76,-0.2 6,-0.3 75,-0.1 -0.830 32.3 -92.3-121.9 155.3 6.1 -17.7 8.2 22 56 A H >> - 0 0 116 74,-3.2 3,-2.2 -2,-0.3 4,-0.6 -0.371 40.4-117.9 -61.2 140.6 6.9 -21.4 7.9 23 57 A K G >4 S+ 0 0 182 1,-0.3 3,-1.0 2,-0.2 -1,-0.1 0.745 110.4 69.1 -55.1 -30.3 3.8 -23.4 7.1 24 58 A S G 34 S+ 0 0 89 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.719 92.7 57.9 -59.2 -30.4 4.2 -25.4 10.4 25 59 A T G <4 S- 0 0 29 -3,-2.2 -1,-0.3 71,-0.2 -2,-0.2 0.785 99.0-142.7 -69.4 -22.4 3.2 -22.2 12.3 26 60 A G << + 0 0 59 -3,-1.0 2,-0.4 -4,-0.6 -3,-0.1 0.553 52.2 140.5 68.8 11.5 -0.0 -22.1 10.4 27 61 A M - 0 0 25 -5,-0.5 -6,-0.3 60,-0.0 -1,-0.3 -0.705 47.1-136.9 -84.9 134.0 0.2 -18.3 10.2 28 62 A T - 0 0 94 -2,-0.4 -1,-0.0 1,-0.2 -5,-0.0 -0.584 43.5 -71.9 -86.1 153.9 -0.9 -16.7 6.9 29 63 A S - 0 0 49 -2,-0.2 2,-2.0 1,-0.2 -9,-0.2 -0.119 47.5-122.0 -45.6 130.7 1.2 -13.9 5.5 30 64 A R > - 0 0 0 -11,-2.5 3,-2.2 -3,-0.1 4,-0.3 -0.468 32.9-164.4 -88.0 73.3 0.8 -10.7 7.5 31 65 A S T 3 S+ 0 0 47 -2,-2.0 443,-0.1 1,-0.3 135,-0.1 -0.252 73.0 30.5 -52.0 132.4 -0.5 -8.4 4.8 32 66 A G T 3> S+ 0 0 12 134,-0.1 4,-1.3 135,-0.1 3,-0.4 0.175 86.0 106.9 102.9 -19.8 -0.3 -4.8 5.9 33 67 A T H <> S+ 0 0 0 -3,-2.2 4,-2.3 1,-0.2 5,-0.2 0.805 72.3 59.9 -70.1 -25.6 2.7 -5.2 8.1 34 68 A D H > S+ 0 0 77 -4,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.866 102.5 53.6 -67.3 -31.7 5.1 -3.5 5.7 35 69 A V H > S+ 0 0 70 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.921 109.9 48.1 -63.8 -42.1 2.9 -0.3 6.0 36 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.9 2,-0.2 -2,-0.2 0.887 110.1 51.6 -63.8 -46.8 3.3 -0.5 9.8 37 71 A A H X S+ 0 0 4 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.907 113.7 43.1 -63.0 -44.3 7.1 -1.0 9.6 38 72 A A H X S+ 0 0 61 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.888 113.0 52.5 -68.1 -36.4 7.6 2.0 7.3 39 73 A N H X S+ 0 0 47 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.942 112.9 45.8 -62.5 -46.0 5.1 4.2 9.4 40 74 A L H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 5,-0.3 0.909 109.4 53.8 -61.7 -44.2 7.1 3.3 12.5 41 75 A R H X S+ 0 0 120 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.910 113.8 42.9 -58.9 -42.8 10.5 3.9 10.8 42 76 A E H X S+ 0 0 67 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.914 112.9 51.7 -69.6 -42.6 9.3 7.4 9.8 43 77 A T H X S+ 0 0 4 -4,-2.5 4,-1.0 -5,-0.2 -2,-0.2 0.947 115.1 41.1 -60.0 -48.4 7.7 8.2 13.2 44 78 A F H <>S+ 0 0 1 -4,-2.7 5,-2.5 2,-0.2 3,-0.3 0.874 110.2 58.0 -76.3 -29.4 10.7 7.3 15.2 45 79 A R H ><5S+ 0 0 134 -4,-2.1 3,-1.6 -5,-0.3 -1,-0.2 0.915 105.2 52.1 -56.8 -42.3 13.1 9.0 12.7 46 80 A N H 3<5S+ 0 0 76 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.798 106.1 53.0 -67.7 -25.1 11.1 12.1 13.3 47 81 A L T 3<5S- 0 0 27 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.379 122.5-109.0 -86.2 0.3 11.7 11.6 17.1 48 82 A K T < 5 + 0 0 154 -3,-1.6 -38,-0.8 1,-0.3 -37,-0.4 0.716 67.3 149.3 72.7 32.3 15.5 11.3 16.4 49 83 A Y < - 0 0 11 -5,-2.5 2,-1.1 -39,-0.2 -1,-0.3 -0.647 55.4-119.0 -83.1 146.8 15.8 7.6 17.1 50 84 A E E -c 12 0C 88 -39,-2.5 -37,-2.2 -2,-0.3 2,-0.3 -0.784 40.3-154.6 -81.8 99.0 18.4 5.6 15.2 51 85 A V E -c 13 0C 27 -2,-1.1 2,-0.5 -39,-0.2 -37,-0.2 -0.604 17.7-173.7 -85.2 133.4 16.0 3.2 13.5 52 86 A R E -c 14 0C 61 -39,-2.7 -37,-2.8 -2,-0.3 2,-0.5 -0.971 10.4-158.1-122.4 116.5 17.1 -0.3 12.5 53 87 A N E -c 15 0C 43 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.829 9.8-175.6 -95.9 129.7 14.5 -2.3 10.4 54 88 A K E -c 16 0C 77 -39,-3.3 -37,-3.2 -2,-0.5 2,-0.4 -0.984 7.9-156.8-122.0 135.7 14.8 -6.0 10.4 55 89 A N E -c 17 0C 94 -2,-0.4 -37,-0.2 -39,-0.2 -39,-0.1 -0.937 59.4 -7.1-117.6 138.2 12.5 -8.2 8.3 56 90 A D S S+ 0 0 58 -39,-2.4 2,-0.4 -2,-0.4 -1,-0.2 0.923 73.2 179.3 57.4 60.4 11.5 -11.9 8.5 57 91 A L - 0 0 23 -3,-0.2 39,-2.2 1,-0.1 -1,-0.2 -0.748 25.6-128.3 -94.7 139.1 13.7 -13.2 11.3 58 92 A T > - 0 0 32 -2,-0.4 4,-2.2 37,-0.3 5,-0.2 -0.255 35.8-102.5 -65.1 167.2 13.7 -16.7 12.6 59 93 A R H > S+ 0 0 91 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.878 124.9 53.3 -65.4 -29.2 13.3 -17.0 16.4 60 94 A E H > S+ 0 0 103 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.920 108.8 49.3 -67.6 -41.2 17.1 -17.8 16.7 61 95 A E H > S+ 0 0 76 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.838 107.9 54.6 -64.6 -38.0 17.9 -14.6 14.7 62 96 A I H X S+ 0 0 1 -4,-2.2 4,-3.0 2,-0.2 5,-0.2 0.942 112.5 42.5 -59.3 -47.3 15.6 -12.5 17.0 63 97 A V H X S+ 0 0 18 -4,-1.8 4,-2.9 2,-0.2 5,-0.2 0.943 114.8 49.0 -68.1 -42.7 17.4 -13.7 20.1 64 98 A E H X S+ 0 0 107 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.927 113.2 48.8 -65.2 -39.2 20.8 -13.3 18.6 65 99 A L H X S+ 0 0 24 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.961 113.6 45.2 -61.9 -51.2 19.8 -9.8 17.5 66 100 A M H X S+ 0 0 0 -4,-3.0 4,-2.4 2,-0.2 -2,-0.2 0.899 112.0 51.8 -64.0 -39.0 18.4 -8.7 20.9 67 101 A R H X S+ 0 0 105 -4,-2.9 4,-0.9 -5,-0.2 -1,-0.2 0.970 112.0 47.2 -55.5 -52.3 21.4 -10.2 22.7 68 102 A D H >< S+ 0 0 95 -4,-2.2 3,-0.8 -5,-0.2 4,-0.4 0.920 112.3 48.7 -58.3 -49.0 23.8 -8.2 20.4 69 103 A V H >< S+ 0 0 2 -4,-2.8 3,-1.4 1,-0.2 -1,-0.2 0.911 108.9 54.7 -59.4 -40.7 21.9 -5.0 20.8 70 104 A S H 3< S+ 0 0 8 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.698 104.8 54.5 -67.0 -17.4 21.9 -5.5 24.6 71 105 A K T << S+ 0 0 147 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.471 87.5 102.1 -97.7 0.4 25.7 -5.8 24.6 72 106 A E S < S- 0 0 54 -3,-1.4 2,-0.9 -4,-0.4 44,-0.2 -0.351 86.5-100.0 -73.0 165.6 26.2 -2.5 22.9 73 107 A D + 0 0 112 1,-0.1 3,-0.4 42,-0.1 -1,-0.1 -0.777 40.5 174.2 -89.3 105.0 27.3 0.6 24.8 74 108 A H > + 0 0 0 -2,-0.9 3,-1.8 1,-0.2 -1,-0.1 0.144 40.0 120.1 -94.8 19.7 24.1 2.7 25.3 75 109 A S T 3 S+ 0 0 63 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.780 77.9 41.7 -54.9 -36.5 25.9 5.2 27.5 76 110 A K T 3 S+ 0 0 130 -3,-0.4 -67,-2.3 -69,-0.1 2,-0.4 0.247 100.4 93.2 -98.8 9.0 25.2 8.2 25.3 77 111 A R B < -b 9 0B 25 -3,-1.8 -67,-0.2 39,-0.2 -66,-0.1 -0.806 60.5-154.5-107.0 138.5 21.6 7.1 24.6 78 112 A S S S- 0 0 1 -69,-2.4 2,-0.3 -2,-0.4 -67,-0.2 0.778 71.9 -7.3 -79.5 -28.3 18.6 8.2 26.6 79 113 A S - 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