==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-APR-12 4EHL . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.WALTERS,J.L.SCHIPPER,P.D.SWARTZ,C.MATTOS,A.C.CLARK . 471 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18336.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 359 76.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 70 14.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 10.6 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 . 1 0.2 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 . 54 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 23.1 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 1 1 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 . 3 1 0 0 2 4 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 . 4 6 1 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 . 1 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 61 0, 0.0 227,-2.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -13.7 21.3 3.9 29.5 2 36 A S B -a 228 0A 56 225,-0.2 227,-0.2 227,-0.0 3,-0.0 -0.985 360.0-108.8-125.7 136.9 20.5 0.2 30.1 3 37 A Y - 0 0 10 225,-2.5 2,-0.7 -2,-0.4 227,-0.3 -0.352 40.2-105.8 -58.8 140.7 17.0 -1.3 30.7 4 38 A K + 0 0 116 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.601 43.4 170.7 -68.9 113.4 16.5 -2.4 34.3 5 39 A M + 0 0 33 -2,-0.7 -1,-0.1 1,-0.1 73,-0.1 -0.006 52.4 99.6-111.8 29.1 16.7 -6.2 34.1 6 40 A D + 0 0 134 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.335 46.3 120.9-102.3 0.0 16.7 -6.4 37.9 7 41 A Y S S- 0 0 70 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.177 81.5-101.9 -61.7 161.3 13.0 -7.2 38.6 8 42 A P S S+ 0 0 107 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.798 109.5 38.6 -58.5 -27.7 12.2 -10.4 40.4 9 43 A E E -b 77 0B 71 67,-2.3 69,-2.6 1,-0.1 70,-0.2 -0.969 69.0-144.7-124.6 140.6 11.3 -12.0 37.1 10 44 A M E - 0 0 23 38,-0.8 69,-1.6 -2,-0.4 2,-0.2 0.871 61.2-115.5 -63.1 -38.4 12.9 -11.7 33.6 11 45 A G E -b 79 0B 1 37,-0.4 39,-2.4 67,-0.2 -1,-0.2 -0.734 37.0 -42.5 132.6-177.7 9.5 -12.0 32.1 12 46 A L E -bc 80 50B 0 67,-0.6 69,-2.3 -2,-0.2 2,-0.4 -0.585 34.4-161.1 -82.7 144.6 7.3 -14.2 29.9 13 47 A C E -bc 81 51B 0 37,-2.5 39,-2.6 -2,-0.2 2,-0.6 -0.886 12.8-166.7-121.5 100.4 8.5 -15.8 26.7 14 48 A I E -bc 82 52B 1 67,-2.7 69,-3.4 -2,-0.4 2,-0.6 -0.760 1.6-166.4 -88.5 122.1 5.5 -16.8 24.7 15 49 A I E -bc 83 53B 0 37,-3.1 39,-2.9 -2,-0.6 2,-0.7 -0.932 5.8-166.1-112.6 114.8 6.2 -19.2 21.8 16 50 A I E -bc 84 54B 0 67,-3.3 69,-3.1 -2,-0.6 2,-0.7 -0.878 8.7-174.1-100.9 112.2 3.6 -19.7 19.2 17 51 A N E -bc 85 55B 2 37,-3.4 39,-2.3 -2,-0.7 2,-0.7 -0.850 3.1-176.1-112.9 95.2 4.6 -22.8 17.1 18 52 A N + 0 0 0 67,-2.9 3,-0.1 -2,-0.7 76,-0.1 -0.840 21.5 146.6 -97.6 111.3 2.3 -23.3 14.1 19 53 A K + 0 0 60 -2,-0.7 11,-2.1 1,-0.2 2,-0.5 0.784 59.9 47.5-107.9 -44.6 3.2 -26.5 12.2 20 54 A N - 0 0 70 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.896 67.1-165.2-111.2 129.5 -0.1 -28.0 10.9 21 55 A F - 0 0 21 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.738 34.2 -87.3-113.7 158.2 -2.6 -25.9 9.0 22 56 A H >>> - 0 0 88 74,-2.9 3,-1.9 -2,-0.3 4,-0.5 -0.424 37.3-125.7 -64.2 134.7 -6.3 -26.5 8.1 23 57 A K G >45S+ 0 0 203 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.859 107.0 62.9 -49.7 -41.2 -6.5 -28.3 4.8 24 58 A S G 345S+ 0 0 113 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.756 95.1 60.2 -60.4 -25.7 -8.8 -25.6 3.4 25 59 A T G <45S- 0 0 46 -3,-1.9 -1,-0.3 71,-0.2 -2,-0.2 0.709 97.5-139.7 -73.8 -20.2 -6.1 -23.0 3.7 26 60 A G T <<5 + 0 0 64 -3,-1.8 2,-0.3 -4,-0.5 -3,-0.1 0.552 50.4 145.8 69.8 9.0 -3.8 -24.9 1.4 27 61 A M < - 0 0 41 -5,-0.5 -6,-0.4 69,-0.2 -1,-0.2 -0.587 47.6-119.2 -82.5 139.1 -0.8 -24.1 3.6 28 62 A T - 0 0 88 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 -0.366 29.6 -98.4 -74.3 152.1 2.0 -26.7 3.9 29 63 A S - 0 0 61 1,-0.1 2,-1.4 -9,-0.1 -9,-0.2 -0.485 35.2-126.0 -64.6 138.1 3.1 -28.3 7.1 30 64 A R > - 0 0 0 -11,-2.1 3,-1.9 -2,-0.2 4,-0.2 -0.566 27.9-160.7 -95.5 73.8 6.2 -26.6 8.5 31 65 A S T 3 S+ 0 0 54 -2,-1.4 137,-0.1 1,-0.2 135,-0.1 -0.276 74.5 28.8 -54.2 131.2 8.6 -29.5 8.9 32 66 A G T 3> S+ 0 0 13 134,-0.1 4,-1.3 135,-0.1 3,-0.4 0.255 84.6 110.6 101.3 -9.7 11.4 -28.6 11.3 33 67 A T H <> S+ 0 0 0 -3,-1.9 4,-2.5 1,-0.2 5,-0.1 0.800 70.6 60.8 -72.6 -28.4 9.5 -26.1 13.4 34 68 A D H > S+ 0 0 74 -4,-0.2 4,-2.3 2,-0.2 5,-0.2 0.851 101.3 54.8 -63.1 -36.7 9.4 -28.3 16.5 35 69 A V H > S+ 0 0 67 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.920 109.5 47.5 -61.2 -44.9 13.2 -28.2 16.5 36 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.6 2,-0.2 -2,-0.2 0.937 111.4 50.5 -56.0 -49.7 13.0 -24.4 16.5 37 71 A A H X S+ 0 0 5 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.873 113.5 43.3 -63.4 -41.7 10.4 -24.4 19.3 38 72 A A H X S+ 0 0 60 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.874 113.0 53.2 -70.4 -39.1 12.4 -26.7 21.6 39 73 A N H X S+ 0 0 47 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.922 112.6 44.5 -61.1 -43.2 15.6 -24.8 20.9 40 74 A L H X S+ 0 0 0 -4,-2.6 4,-3.0 2,-0.2 5,-0.3 0.880 110.0 55.9 -69.9 -38.8 13.9 -21.5 21.8 41 75 A R H X S+ 0 0 125 -4,-2.0 4,-2.0 -5,-0.2 -2,-0.2 0.947 113.6 39.3 -58.3 -49.6 12.4 -23.0 24.9 42 76 A E H X S+ 0 0 77 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.897 115.6 53.1 -67.7 -41.0 15.7 -24.2 26.3 43 77 A T H X S+ 0 0 3 -4,-2.3 4,-0.9 -5,-0.2 3,-0.2 0.969 115.1 39.0 -58.6 -56.5 17.5 -21.0 25.1 44 78 A F H <>S+ 0 0 1 -4,-3.0 5,-2.5 1,-0.2 -1,-0.2 0.806 110.7 60.0 -67.6 -27.3 15.0 -18.7 26.8 45 79 A R H ><5S+ 0 0 133 -4,-2.0 3,-1.5 -5,-0.3 -1,-0.2 0.900 103.6 52.2 -61.4 -42.4 14.8 -21.0 29.9 46 80 A N H 3<5S+ 0 0 90 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.762 104.0 55.8 -65.1 -27.5 18.5 -20.5 30.4 47 81 A L T 3<5S- 0 0 25 -4,-0.9 -1,-0.3 -5,-0.1 -2,-0.2 0.294 123.9-107.5 -88.1 9.3 18.0 -16.7 30.3 48 82 A K T < 5 + 0 0 158 -3,-1.5 -38,-0.8 1,-0.2 -37,-0.4 0.737 68.4 148.9 70.2 28.9 15.6 -17.2 33.1 49 83 A Y < - 0 0 10 -5,-2.5 2,-1.1 -39,-0.2 -1,-0.2 -0.705 54.5-120.8 -86.6 144.1 12.4 -16.5 31.1 50 84 A E E -c 12 0B 86 -39,-2.4 -37,-2.5 -2,-0.3 2,-0.3 -0.745 40.1-154.7 -80.3 99.4 9.1 -18.2 32.0 51 85 A V E -c 13 0B 25 -2,-1.1 2,-0.4 -39,-0.2 -37,-0.2 -0.602 17.7-173.4 -86.1 136.0 8.5 -19.9 28.7 52 86 A R E -c 14 0B 73 -39,-2.6 -37,-3.1 -2,-0.3 2,-0.4 -0.968 9.5-158.1-126.3 116.4 5.0 -20.9 27.5 53 87 A N E -c 15 0B 41 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.787 9.4-175.6 -91.5 133.7 4.8 -23.0 24.3 54 88 A K E -c 16 0B 98 -39,-2.9 -37,-3.4 -2,-0.4 2,-0.4 -0.999 9.4-155.8-128.4 130.3 1.6 -23.0 22.3 55 89 A N E -c 17 0B 94 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.868 60.1 -7.6-111.8 140.4 1.2 -25.3 19.3 56 90 A D S S- 0 0 55 -39,-2.3 2,-0.4 -2,-0.4 -1,-0.2 0.920 74.6-177.1 50.8 64.6 -1.1 -25.0 16.2 57 91 A L - 0 0 20 -3,-0.2 39,-2.1 1,-0.0 40,-0.2 -0.783 23.0-126.7 -97.3 137.2 -3.3 -22.0 17.2 58 92 A T > - 0 0 25 -2,-0.4 4,-2.4 37,-0.3 5,-0.2 -0.272 34.4-102.6 -67.0 164.6 -6.1 -20.7 15.1 59 93 A R H > S+ 0 0 105 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.872 126.7 51.8 -60.0 -34.7 -6.1 -17.0 14.2 60 94 A E H > S+ 0 0 100 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.884 108.8 49.6 -66.8 -40.8 -8.8 -16.5 16.8 61 95 A E H > S+ 0 0 84 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.856 108.3 54.0 -67.4 -36.9 -6.7 -18.4 19.5 62 96 A I H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.960 111.4 43.9 -61.0 -51.0 -3.6 -16.2 18.6 63 97 A V H X S+ 0 0 13 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.925 115.1 49.6 -60.4 -46.2 -5.5 -13.0 19.2 64 98 A E H X S+ 0 0 116 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.907 110.8 49.2 -61.0 -45.0 -7.1 -14.3 22.4 65 99 A L H X S+ 0 0 30 -4,-2.7 4,-2.8 2,-0.2 5,-0.2 0.931 112.8 47.1 -59.5 -47.0 -3.8 -15.5 23.8 66 100 A M H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.901 112.3 50.3 -64.3 -42.1 -2.1 -12.2 23.1 67 101 A R H X S+ 0 0 112 -4,-2.6 4,-1.0 -5,-0.2 -2,-0.2 0.956 112.8 46.6 -57.2 -52.7 -5.0 -10.2 24.6 68 102 A D H >< S+ 0 0 85 -4,-2.7 3,-0.6 1,-0.2 4,-0.4 0.903 113.1 47.9 -58.0 -46.0 -5.0 -12.4 27.7 69 103 A V H >< S+ 0 0 0 -4,-2.8 3,-1.5 1,-0.2 -1,-0.2 0.916 109.0 53.9 -62.7 -40.7 -1.2 -12.1 28.2 70 104 A S H 3< S+ 0 0 11 -4,-2.4 -1,-0.2 1,-0.3 46,-0.2 0.719 106.3 54.7 -67.1 -19.1 -1.3 -8.4 27.7 71 105 A K T << S+ 0 0 175 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.472 88.3 101.2 -92.9 -6.9 -3.9 -8.2 30.5 72 106 A E S < S- 0 0 54 -3,-1.5 2,-0.9 -4,-0.4 44,-0.2 -0.273 86.6-100.5 -71.1 166.0 -1.7 -10.0 33.0 73 107 A D + 0 0 112 1,-0.1 3,-0.4 42,-0.1 -1,-0.1 -0.807 40.4 173.7 -94.3 106.7 0.2 -8.1 35.6 74 108 A H > + 0 0 0 -2,-0.9 3,-2.3 1,-0.2 -1,-0.1 0.178 40.1 119.4 -96.6 15.8 3.8 -7.8 34.5 75 109 A S T 3 S+ 0 0 63 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.806 78.4 42.5 -52.3 -38.5 4.8 -5.5 37.4 76 110 A K T 3 S+ 0 0 136 -3,-0.4 -67,-2.3 -69,-0.1 2,-0.4 0.228 99.7 96.2 -94.7 14.7 7.5 -7.9 38.7 77 111 A R E < -b 9 0B 24 -3,-2.3 -67,-0.2 39,-0.2 -66,-0.1 -0.894 60.2-155.0-113.9 135.1 8.8 -8.6 35.2 78 112 A S E S- 0 0 1 -69,-2.6 2,-0.2 -2,-0.4 -67,-0.2 0.813 72.7 -15.5 -72.3 -32.9 11.7 -7.0 33.5 79 113 A S E -b 11 0B 0 -69,-1.6 -67,-0.6 -70,-0.2 2,-0.3 -0.846 57.7-119.5-157.7-175.8 10.6 -7.6 30.0 80 114 A F E -bd 12 122B 0 41,-1.8 43,-3.4 -2,-0.2 2,-0.4 -0.983 17.7-169.3-148.9 136.2 8.4 -9.5 27.5 81 115 A V E -bd 13 123B 0 -69,-2.3 -67,-2.7 -2,-0.3 2,-0.4 -0.989 3.9-176.7-131.0 131.1 9.2 -11.8 24.7 82 116 A C E -bd 14 124B 0 41,-3.1 43,-2.8 -2,-0.4 2,-0.5 -0.989 5.8-167.4-126.8 122.5 6.9 -13.2 22.0 83 117 A V E -bd 15 125B 0 -69,-3.4 -67,-3.3 -2,-0.4 2,-0.5 -0.949 4.1-164.7-111.8 124.7 8.2 -15.7 19.3 84 118 A L E -bd 16 126B 1 41,-2.8 43,-2.5 -2,-0.5 2,-0.6 -0.926 7.2-178.2-112.3 118.5 6.0 -16.4 16.3 85 119 A L E +bd 17 127B 0 -69,-3.1 -67,-2.9 -2,-0.5 2,-0.3 -0.950 39.5 88.9-117.9 109.9 6.8 -19.5 14.2 86 120 A S S S- 0 0 0 41,-2.2 43,-0.3 -2,-0.6 2,-0.1 -0.969 77.4 -56.9-169.6-176.7 4.4 -19.8 11.2 87 121 A H + 0 0 14 -2,-0.3 7,-2.6 7,-0.3 2,-0.3 -0.473 60.3 175.1 -69.8 155.6 3.6 -19.0 7.6 88 122 A G E -M 93 0C 9 383,-1.4 43,-0.3 5,-0.2 2,-0.3 -0.975 27.7-160.3-155.7 172.2 3.5 -15.3 6.8 89 123 A E E > -M 92 0C 110 3,-1.5 3,-2.7 -2,-0.3 42,-0.1 -0.831 63.0 -46.9-139.5 175.9 3.1 -12.6 4.3 90 124 A A T 3 S- 0 0 68 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.275 130.2 -6.8 -52.1 117.4 4.1 -8.9 4.5 91 125 A G T 3 S+ 0 0 42 1,-0.2 11,-2.5 10,-0.1 12,-0.5 0.521 121.4 98.5 76.5 7.5 2.8 -7.6 7.8 92 126 A I E < -MN 89 101C 34 -3,-2.7 -3,-1.5 9,-0.2 2,-0.4 -0.962 49.3-168.4-135.8 140.7 1.0 -10.9 8.5 93 127 A I E -MN 88 100C 0 7,-2.4 7,-2.7 -2,-0.4 2,-0.5 -0.976 30.1-120.2-121.7 145.4 1.4 -14.2 10.4 94 128 A F E - 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