==== 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 17-AUG-06 2J32 . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.FEENEY,C.POP,P.SWARTZ,C.MATTOS,A.C.CLARK . 244 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12115.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 71.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 14.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 8.6 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 26 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 22.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 1 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 0 1 2 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 . 1 3 0 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 . 1 2 0 0 1 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 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 29 A S 0 0 173 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-175.2 14.0 48.0 37.8 2 30 A G - 0 0 61 1,-0.2 2,-0.0 0, 0.0 0, 0.0 -0.022 360.0 -49.2 -78.4-172.9 17.8 48.3 37.3 3 31 A I - 0 0 175 1,-0.0 2,-0.4 0, 0.0 -1,-0.2 -0.315 60.4-156.8 -59.9 136.2 20.3 45.6 36.3 4 32 A S - 0 0 102 -3,-0.1 2,-0.3 2,-0.0 -1,-0.0 -0.938 6.9-154.7-123.0 144.0 19.9 42.4 38.4 5 33 A L - 0 0 144 -2,-0.4 3,-0.2 1,-0.0 0, 0.0 -0.845 9.0-159.6-114.1 152.6 22.4 39.6 39.2 6 34 A D + 0 0 120 -2,-0.3 4,-0.1 1,-0.1 -1,-0.0 -0.259 54.8 116.6-124.7 45.2 21.7 36.0 40.2 7 35 A N + 0 0 96 227,-0.1 228,-2.9 2,-0.1 2,-0.3 0.596 67.1 51.4 -90.8 -13.4 25.0 35.1 41.8 8 36 A S B S-a 235 0A 54 226,-0.3 228,-0.2 -3,-0.2 3,-0.0 -0.953 87.2-101.8-129.9 146.7 23.8 34.4 45.4 9 37 A Y - 0 0 11 226,-2.6 2,-0.7 -2,-0.3 228,-0.3 -0.346 41.8-107.3 -62.5 141.7 21.0 32.3 46.9 10 38 A K + 0 0 111 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.621 46.1 168.6 -71.2 111.5 17.9 34.1 48.0 11 39 A M + 0 0 8 -2,-0.7 -1,-0.1 1,-0.1 73,-0.1 0.099 52.3 87.7-114.9 21.9 18.2 34.0 51.8 12 40 A D + 0 0 75 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.013 52.3 131.0-110.0 27.4 15.5 36.5 52.7 13 41 A Y S S- 0 0 77 2,-0.2 71,-0.2 -3,-0.2 69,-0.1 -0.308 80.6 -92.8 -68.6 165.7 12.5 34.1 52.8 14 42 A P S S+ 0 0 106 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.822 112.9 31.2 -51.7 -32.7 10.4 34.5 56.0 15 43 A E E -b 83 0B 77 67,-2.3 69,-2.3 1,-0.1 -2,-0.2 -0.960 68.0-142.1-130.0 145.4 12.5 31.8 57.7 16 44 A M E - 0 0 17 38,-0.8 69,-1.8 -2,-0.3 2,-0.2 0.876 60.4-117.7 -69.3 -37.2 16.1 30.8 57.3 17 45 A G E -b 85 0B 1 37,-0.4 39,-2.7 67,-0.2 -1,-0.3 -0.733 36.3 -41.3 129.1-177.7 15.1 27.2 57.7 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.2 -2,-0.2 2,-0.4 -0.534 34.1-160.9 -86.9 150.4 15.6 24.2 59.9 19 47 A C E -bc 87 57B 0 37,-2.2 39,-2.6 -2,-0.2 2,-0.6 -0.921 12.6-165.8-130.3 99.4 18.8 23.1 61.5 20 48 A I E -bc 88 58B 1 67,-2.7 69,-3.3 -2,-0.4 2,-0.6 -0.825 1.7-166.6 -90.8 121.7 18.5 19.4 62.5 21 49 A I E -bc 89 59B 0 37,-2.9 39,-3.1 -2,-0.6 2,-0.8 -0.944 4.5-166.0-113.0 113.6 21.3 18.3 64.9 22 50 A I E -bc 90 60B 2 67,-3.1 69,-2.8 -2,-0.6 2,-0.7 -0.889 8.6-173.1-101.7 108.5 21.7 14.6 65.4 23 51 A N E -bc 91 61B 2 37,-3.1 39,-2.3 -2,-0.8 2,-0.8 -0.860 3.8-176.6-106.8 97.8 23.9 14.1 68.5 24 52 A N + 0 0 1 67,-2.7 3,-0.1 -2,-0.7 76,-0.1 -0.855 23.0 143.9-100.6 109.2 24.8 10.4 69.0 25 53 A K + 0 0 56 -2,-0.8 11,-2.1 1,-0.2 2,-0.5 0.769 60.0 51.2-107.5 -46.6 26.8 10.0 72.2 26 54 A N - 0 0 79 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.896 68.1-165.7-103.9 125.8 25.8 6.6 73.7 27 55 A F - 0 0 22 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.789 33.2 -90.7-112.2 150.0 25.7 3.5 71.6 28 56 A H >>> - 0 0 94 74,-2.5 3,-1.9 -2,-0.3 4,-0.6 -0.322 36.9-124.5 -56.6 133.7 24.1 0.1 72.2 29 57 A K G >45S+ 0 0 206 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.856 107.2 63.5 -49.2 -40.2 26.6 -2.2 73.9 30 58 A S G 345S+ 0 0 127 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.700 93.5 61.9 -61.6 -22.6 26.2 -4.8 71.2 31 59 A T G <45S- 0 0 40 -3,-1.9 -1,-0.3 71,-0.2 -2,-0.2 0.734 97.6-137.7 -75.8 -23.0 27.7 -2.4 68.5 32 60 A G T <<5 + 0 0 64 -3,-1.5 2,-0.3 -4,-0.6 -3,-0.1 0.600 52.6 145.4 75.0 12.0 31.0 -2.2 70.4 33 61 A M < - 0 0 56 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.3 -0.672 47.2-120.7 -88.1 135.9 31.1 1.5 69.8 34 62 A T - 0 0 88 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 -0.254 29.9 -97.3 -72.5 156.4 32.6 3.9 72.4 35 63 A S - 0 0 61 -9,-0.1 2,-1.6 1,-0.1 -9,-0.2 -0.574 35.9-126.5 -73.0 133.4 30.7 6.7 74.1 36 64 A R > - 0 0 0 -11,-2.1 3,-2.1 -2,-0.3 4,-0.2 -0.487 28.3-160.3 -87.6 73.1 31.6 10.0 72.3 37 65 A S T 3 S+ 0 0 43 -2,-1.6 136,-0.1 1,-0.3 138,-0.1 -0.200 74.0 26.3 -53.6 131.6 32.8 12.1 75.2 38 66 A G T >> S+ 0 0 8 134,-0.1 4,-1.3 135,-0.1 3,-0.7 0.223 85.2 110.9 97.8 -12.2 32.6 15.8 74.4 39 67 A T H <> S+ 0 0 0 -3,-2.1 4,-2.6 1,-0.2 5,-0.1 0.787 70.9 61.7 -66.8 -26.4 29.9 15.6 71.8 40 68 A D H 3> S+ 0 0 76 2,-0.2 4,-2.2 -4,-0.2 -1,-0.2 0.837 100.4 54.9 -67.7 -31.1 27.4 17.4 74.1 41 69 A V H <> S+ 0 0 66 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.923 109.9 47.4 -65.0 -43.7 29.8 20.4 74.0 42 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.8 1,-0.2 -2,-0.2 0.942 111.1 50.1 -61.4 -49.4 29.5 20.3 70.2 43 71 A A H X S+ 0 0 6 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.875 113.3 45.3 -59.0 -41.2 25.7 20.0 70.2 44 72 A A H X S+ 0 0 60 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.895 112.5 51.1 -70.0 -40.2 25.3 22.9 72.5 45 73 A N H X S+ 0 0 37 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.926 112.6 46.7 -62.8 -44.4 27.8 25.1 70.5 46 74 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.895 109.3 53.8 -65.3 -42.3 25.9 24.3 67.3 47 75 A R H X S+ 0 0 120 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.935 113.9 42.0 -58.7 -47.6 22.5 25.0 68.8 48 76 A E H X S+ 0 0 75 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.919 114.3 51.5 -66.5 -44.6 23.6 28.4 69.9 49 77 A T H X S+ 0 0 3 -4,-2.6 4,-0.6 1,-0.2 -2,-0.2 0.931 115.1 40.5 -59.6 -49.7 25.5 29.2 66.7 50 78 A F H <>S+ 0 0 1 -4,-2.8 5,-2.6 1,-0.2 3,-0.2 0.788 109.3 60.4 -73.2 -24.6 22.6 28.4 64.4 51 79 A R H ><5S+ 0 0 135 -4,-1.7 3,-1.8 -5,-0.3 -1,-0.2 0.935 104.6 50.2 -65.0 -43.6 20.1 30.0 66.8 52 80 A N H 3<5S+ 0 0 79 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.686 105.5 56.5 -68.5 -17.2 22.0 33.3 66.3 53 81 A L T 3<5S- 0 0 25 -4,-0.6 -1,-0.3 -3,-0.2 -2,-0.2 0.358 122.3-111.0 -92.0 3.1 21.9 32.7 62.5 54 82 A K T < 5 + 0 0 159 -3,-1.8 -38,-0.8 1,-0.2 -37,-0.4 0.740 65.9 149.7 73.1 28.7 18.1 32.6 62.9 55 83 A Y < - 0 0 11 -5,-2.6 2,-1.2 -39,-0.2 -1,-0.2 -0.663 55.3-118.4 -90.3 147.0 17.7 28.9 62.2 56 84 A E E -c 18 0B 86 -39,-2.7 -37,-2.2 -2,-0.3 2,-0.3 -0.759 41.5-154.0 -83.7 96.7 14.9 26.8 63.8 57 85 A V E -c 19 0B 26 -2,-1.2 2,-0.5 -39,-0.2 -37,-0.2 -0.614 18.7-174.8 -83.3 132.4 17.1 24.4 65.6 58 86 A R E -c 20 0B 73 -39,-2.6 -37,-2.9 -2,-0.3 2,-0.5 -0.978 9.8-159.6-126.4 112.0 15.9 20.9 66.5 59 87 A N E -c 21 0B 42 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.830 8.8-175.0 -94.9 129.0 18.3 18.8 68.7 60 88 A K E -c 22 0B 95 -39,-3.1 -37,-3.1 -2,-0.5 2,-0.4 -0.993 8.1-156.3-126.1 129.2 17.9 15.0 68.7 61 89 A N E -c 23 0B 90 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.841 60.3 -6.5-111.9 142.7 20.0 12.8 70.9 62 90 A D S S- 0 0 56 -39,-2.3 2,-0.4 -2,-0.4 -1,-0.2 0.901 74.3-179.6 45.5 65.1 20.9 9.1 70.6 63 91 A L - 0 0 10 -3,-0.2 39,-2.2 1,-0.1 -1,-0.2 -0.733 22.9-129.2 -96.6 139.6 18.9 8.0 67.6 64 92 A T > - 0 0 25 -2,-0.4 4,-2.2 37,-0.3 5,-0.2 -0.275 34.4-100.6 -74.0 170.1 18.9 4.5 66.3 65 93 A R H > S+ 0 0 104 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.895 126.6 50.9 -60.7 -36.9 19.5 3.9 62.5 66 94 A E H > S+ 0 0 113 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.894 109.7 49.0 -66.9 -41.9 15.7 3.5 62.1 67 95 A E H > S+ 0 0 79 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.850 108.6 53.5 -67.5 -35.3 15.0 6.7 64.0 68 96 A I H X S+ 0 0 1 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.951 111.9 44.4 -64.5 -48.4 17.5 8.7 61.9 69 97 A V H X S+ 0 0 11 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.910 114.6 49.0 -62.5 -43.0 15.9 7.5 58.6 70 98 A E H X S+ 0 0 108 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.918 111.7 49.9 -62.5 -44.4 12.4 8.2 59.9 71 99 A L H X S+ 0 0 33 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.941 113.1 44.6 -60.5 -50.3 13.4 11.7 61.1 72 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.862 113.1 51.6 -65.1 -35.9 15.0 12.7 57.8 73 101 A R H X S+ 0 0 118 -4,-2.3 4,-0.9 -5,-0.2 -2,-0.2 0.959 112.9 45.4 -64.3 -48.4 12.1 11.2 55.8 74 102 A D H >< S+ 0 0 88 -4,-2.7 3,-0.7 1,-0.2 4,-0.3 0.905 112.8 49.8 -61.5 -44.1 9.6 13.2 57.9 75 103 A V H >< S+ 0 0 1 -4,-2.8 3,-1.3 1,-0.2 -1,-0.2 0.897 108.1 53.6 -63.8 -38.4 11.6 16.4 57.7 76 104 A S H 3< S+ 0 0 4 -4,-2.2 -1,-0.2 1,-0.3 46,-0.2 0.701 105.5 55.8 -69.5 -17.9 11.9 16.1 53.9 77 105 A K T << S+ 0 0 138 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.449 87.1 101.3 -93.0 -2.3 8.1 15.8 53.8 78 106 A E S < S- 0 0 53 -3,-1.3 2,-0.9 -4,-0.3 44,-0.2 -0.337 87.1-100.4 -75.5 163.2 7.5 19.1 55.6 79 107 A D + 0 0 117 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.791 41.7 173.3 -89.2 108.2 6.6 22.2 53.6 80 108 A H > + 0 0 0 -2,-0.9 3,-2.1 1,-0.2 -1,-0.1 0.188 40.6 117.6 -99.1 16.2 9.8 24.2 53.3 81 109 A S T 3 S+ 0 0 51 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.834 78.8 43.4 -51.6 -41.6 8.3 26.8 51.0 82 110 A K T 3 S+ 0 0 127 -3,-0.3 -67,-2.3 -69,-0.1 2,-0.4 0.346 100.1 93.6 -88.1 5.9 8.8 29.7 53.4 83 111 A R E < -b 15 0B 28 -3,-2.1 -67,-0.2 39,-0.2 -66,-0.2 -0.821 61.8-153.2-105.8 140.2 12.3 28.6 54.3 84 112 A S E S- 0 0 0 -69,-2.3 2,-0.3 -2,-0.4 -67,-0.2 0.790 72.4 -16.5 -77.3 -31.6 15.6 29.8 52.6 85 113 A S E -b 17 0B 0 -69,-1.8 -67,-0.6 -70,-0.2 2,-0.3 -0.878 57.8-117.9-156.7-173.0 17.6 26.7 53.3 86 114 A F E -bd 18 128B 0 41,-1.9 43,-3.1 -2,-0.3 2,-0.4 -0.995 19.4-169.8-144.8 135.8 18.1 23.5 55.2 87 115 A V E -bd 19 129B 0 -69,-2.2 -67,-2.7 -2,-0.3 2,-0.4 -0.994 4.2-179.0-130.6 134.9 20.9 22.4 57.5 88 116 A C E -bd 20 130B 0 41,-2.6 43,-2.8 -2,-0.4 2,-0.5 -0.996 7.1-165.3-134.0 125.0 21.6 19.0 59.0 89 117 A V E -bd 21 131B 0 -69,-3.3 -67,-3.1 -2,-0.4 2,-0.5 -0.960 3.3-163.8-113.4 128.3 24.4 18.3 61.4 90 118 A L E -bd 22 132B 2 41,-2.9 43,-2.8 -2,-0.5 2,-0.6 -0.959 7.6-178.9-116.1 120.3 25.5 14.7 62.1 91 119 A L E +bd 23 133B 0 -69,-2.8 -67,-2.7 -2,-0.5 2,-0.3 -0.947 39.6 90.5-120.0 106.7 27.6 14.0 65.2 92 120 A S S S- 0 0 2 41,-2.2 43,-0.3 -2,-0.6 2,-0.2 -0.949 76.8 -59.3-171.6-175.3 28.5 10.3 65.5 93 121 A H + 0 0 8 -2,-0.3 7,-2.5 7,-0.2 2,-0.3 -0.490 62.3 161.5 -76.5 160.6 30.9 7.4 64.7 94 122 A G E -G 99 0C 1 152,-1.5 43,-0.4 5,-0.2 2,-0.3 -0.985 33.4-149.4-169.4 174.7 31.4 6.8 61.1 95 123 A E E > -G 98 0C 81 3,-1.4 3,-2.8 -2,-0.3 42,-0.1 -0.845 63.9 -47.5-142.4 174.3 33.3 5.3 58.2 96 124 A E T 3 S- 0 0 89 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.308 130.8 -3.9 -54.9 120.0 33.6 6.4 54.5 97 125 A G T 3 S+ 0 0 31 1,-0.2 11,-2.6 10,-0.1 12,-0.5 0.503 119.3 99.4 73.8 11.1 30.1 7.2 53.4 98 126 A I E < -GH 95 107C 43 -3,-2.8 -3,-1.4 9,-0.2 2,-0.4 -0.959 47.8-169.9-135.3 144.5 28.5 6.0 56.6 99 127 A I E -GH 94 106C 3 7,-2.5 7,-2.4 -2,-0.3 2,-0.5 -0.962 29.0-120.1-126.6 143.1 27.2 7.6 59.8 100 128 A F E - 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