==== 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 4EHD . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.WALTERS,J.L.SCHIPPER,P.SWARTZ,C.MATTOS,A.C.CLARK . 243 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11845.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 14.0 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 . 27 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 22.6 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+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 . 2 0 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 . 0 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 0 167 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 136.3 20.4 5.8 10.4 2 30 A G - 0 0 59 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.087 360.0 -51.1 -72.2 179.2 16.6 6.2 10.6 3 31 A I - 0 0 162 1,-0.1 2,-0.4 0, 0.0 -1,-0.2 -0.195 59.5-146.9 -54.7 137.3 14.1 3.5 11.7 4 32 A S - 0 0 100 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.870 13.7-169.5-110.6 144.4 14.5 0.2 9.8 5 33 A L - 0 0 138 -2,-0.4 3,-0.1 3,-0.0 0, 0.0 -0.943 6.5-172.3-120.4 148.6 11.9 -2.4 8.7 6 34 A D + 0 0 113 -2,-0.3 4,-0.1 1,-0.1 -2,-0.0 -0.282 44.3 121.7-135.6 56.2 12.7 -5.8 7.4 7 35 A N + 0 0 97 227,-0.1 228,-3.0 2,-0.1 2,-0.4 0.455 67.8 63.3 -91.1 -1.5 9.4 -7.2 6.2 8 36 A S B S-a 235 0A 50 226,-0.3 228,-0.2 -3,-0.1 3,-0.0 -0.966 89.4-105.3-127.8 141.6 10.6 -7.7 2.6 9 37 A Y - 0 0 13 226,-2.8 2,-0.6 -2,-0.4 228,-0.3 -0.339 41.1-106.7 -60.7 140.1 13.3 -9.9 1.1 10 38 A K + 0 0 109 1,-0.1 3,-0.2 -4,-0.1 -1,-0.1 -0.594 46.0 169.2 -65.1 111.8 16.4 -8.1 0.1 11 39 A M + 0 0 8 -2,-0.6 -1,-0.1 1,-0.1 73,-0.1 0.083 52.3 87.3-117.9 23.4 16.1 -8.1 -3.7 12 40 A D + 0 0 82 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.009 51.3 132.0-115.2 27.4 18.9 -5.6 -4.6 13 41 A Y S S- 0 0 73 -3,-0.2 71,-0.2 2,-0.2 69,-0.1 -0.347 80.3 -95.4 -60.3 160.1 21.8 -8.1 -4.7 14 42 A P S S+ 0 0 110 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.820 112.4 35.2 -50.5 -34.9 24.0 -7.6 -7.9 15 43 A E E -b 83 0B 60 67,-2.4 69,-2.2 1,-0.1 -2,-0.2 -0.936 68.3-143.7-122.6 143.9 21.9 -10.4 -9.5 16 44 A M E - 0 0 18 38,-0.8 69,-1.7 -2,-0.3 2,-0.2 0.894 60.3-118.7 -65.7 -39.2 18.2 -11.3 -9.3 17 45 A G E -b 85 0B 2 37,-0.4 39,-2.4 67,-0.2 -1,-0.3 -0.752 36.8 -40.2 129.3-177.5 19.2 -15.0 -9.6 18 46 A L E -bc 86 56B 0 67,-0.5 69,-2.2 -2,-0.2 2,-0.5 -0.544 34.3-160.9 -82.6 148.3 18.8 -18.0 -11.8 19 47 A C E -bc 87 57B 0 37,-2.3 39,-2.7 -2,-0.2 2,-0.6 -0.923 13.2-166.8-125.1 104.4 15.5 -19.0 -13.5 20 48 A I E -bc 88 58B 1 67,-2.8 69,-3.4 -2,-0.5 2,-0.6 -0.835 1.6-166.8 -94.5 121.1 15.9 -22.7 -14.5 21 49 A I E -bc 89 59B 0 37,-3.0 39,-2.9 -2,-0.6 2,-0.7 -0.925 5.2-166.1-112.7 115.3 13.1 -23.8 -16.8 22 50 A I E -bc 90 60B 2 67,-3.2 69,-2.7 -2,-0.6 2,-0.8 -0.897 8.3-171.9-102.2 113.3 12.7 -27.5 -17.4 23 51 A N E -bc 91 61B 2 37,-3.1 39,-2.3 -2,-0.7 2,-0.8 -0.861 3.5-174.6-112.9 96.1 10.5 -28.1 -20.4 24 52 A N + 0 0 1 67,-2.8 3,-0.1 -2,-0.8 76,-0.1 -0.836 23.2 145.0 -98.0 110.8 9.5 -31.7 -21.0 25 53 A K + 0 0 62 -2,-0.8 11,-2.2 1,-0.2 2,-0.5 0.783 60.1 47.2-107.9 -45.3 7.5 -32.2 -24.2 26 54 A N - 0 0 70 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.910 67.3-163.0-113.3 128.3 8.5 -35.6 -25.6 27 55 A F - 0 0 22 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.790 33.8 -89.4-113.9 150.5 8.6 -38.7 -23.5 28 56 A H >>> - 0 0 97 74,-2.4 3,-1.9 -2,-0.3 5,-0.6 -0.319 37.4-125.4 -56.7 134.5 10.2 -42.1 -24.1 29 57 A K G >45S+ 0 0 120 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.842 106.6 64.2 -52.0 -37.6 7.8 -44.3 -25.9 30 58 A S G 345S+ 0 0 125 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.727 94.7 59.5 -63.8 -22.3 8.1 -47.0 -23.2 31 59 A T G <45S- 0 0 46 -3,-1.9 -1,-0.3 71,-0.2 -2,-0.2 0.717 97.7-138.3 -75.9 -22.8 6.6 -44.7 -20.5 32 60 A G T <<5 + 0 0 65 -3,-1.4 2,-0.3 -4,-0.6 -3,-0.1 0.593 50.9 147.7 72.6 11.5 3.4 -44.4 -22.5 33 61 A M < - 0 0 39 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.3 -0.636 46.2-121.2 -82.7 135.1 3.3 -40.7 -21.7 34 62 A T - 0 0 87 -2,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.304 29.3 -97.6 -71.8 154.4 1.8 -38.4 -24.3 35 63 A S - 0 0 58 1,-0.1 2,-1.2 -9,-0.1 -9,-0.2 -0.473 33.7-127.1 -68.1 141.7 3.6 -35.5 -25.9 36 64 A R > - 0 0 0 -11,-2.2 3,-2.1 -2,-0.1 4,-0.2 -0.519 27.2-162.5 -97.1 69.3 2.7 -32.2 -24.2 37 65 A S T 3 S+ 0 0 53 -2,-1.2 136,-0.1 1,-0.3 138,-0.1 -0.188 74.1 29.1 -51.1 134.2 1.6 -30.0 -27.2 38 66 A G T >> S+ 0 0 12 134,-0.2 4,-1.3 135,-0.1 3,-0.6 0.180 84.7 110.1 98.9 -16.8 1.7 -26.3 -26.3 39 67 A T H <> S+ 0 0 0 -3,-2.1 4,-2.5 1,-0.2 5,-0.2 0.830 71.1 60.2 -65.8 -28.7 4.5 -26.6 -23.7 40 68 A D H 3> S+ 0 0 70 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.867 101.0 56.1 -64.0 -34.9 7.0 -24.7 -26.0 41 69 A V H <> S+ 0 0 60 -3,-0.6 4,-2.1 2,-0.2 -1,-0.2 0.924 109.5 46.6 -58.2 -45.8 4.6 -21.7 -25.9 42 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.7 2,-0.2 -2,-0.2 0.923 111.5 50.6 -60.3 -46.8 4.8 -21.9 -22.1 43 71 A A H X S+ 0 0 5 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.903 112.1 46.3 -64.3 -39.9 8.6 -22.2 -22.1 44 72 A A H X S+ 0 0 61 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.899 112.6 50.3 -68.4 -40.0 9.1 -19.2 -24.4 45 73 A N H X S+ 0 0 31 -4,-2.1 4,-2.7 -5,-0.2 -2,-0.2 0.921 112.6 47.0 -64.4 -44.4 6.6 -17.1 -22.5 46 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 5,-0.3 0.914 109.6 53.3 -63.5 -43.1 8.4 -17.9 -19.2 47 75 A R H X S+ 0 0 120 -4,-2.3 4,-1.9 -5,-0.2 -2,-0.2 0.941 114.7 41.1 -57.8 -47.5 11.9 -17.2 -20.7 48 76 A E H X S+ 0 0 76 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.918 114.8 51.3 -68.3 -43.6 10.8 -13.7 -21.9 49 77 A T H X S+ 0 0 4 -4,-2.7 4,-0.8 1,-0.2 -2,-0.2 0.930 115.7 40.1 -61.0 -47.4 8.8 -12.9 -18.7 50 78 A F H <>S+ 0 0 0 -4,-2.9 5,-2.6 2,-0.2 -1,-0.2 0.809 109.6 60.1 -75.4 -27.3 11.7 -13.8 -16.4 51 79 A R H ><5S+ 0 0 131 -4,-1.9 3,-1.7 -5,-0.3 -1,-0.2 0.926 104.9 50.5 -60.2 -42.8 14.3 -12.2 -18.7 52 80 A N H 3<5S+ 0 0 74 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.735 104.3 56.6 -71.7 -20.4 12.4 -8.9 -18.2 53 81 A L T 3<5S- 0 0 29 -4,-0.8 -1,-0.3 -5,-0.2 -2,-0.2 0.370 123.6-109.7 -84.5 2.6 12.5 -9.4 -14.4 54 82 A K T < 5 + 0 0 156 -3,-1.7 -38,-0.8 1,-0.3 -37,-0.4 0.716 66.8 150.3 73.2 28.2 16.3 -9.6 -14.9 55 83 A Y < - 0 0 10 -5,-2.6 2,-1.1 -39,-0.2 -1,-0.3 -0.663 54.6-119.8 -82.7 145.3 16.7 -13.3 -14.1 56 84 A E E -c 18 0B 85 -39,-2.4 -37,-2.3 -2,-0.3 2,-0.3 -0.773 41.2-153.5 -80.6 100.7 19.5 -15.3 -15.7 57 85 A V E -c 19 0B 25 -2,-1.1 2,-0.5 -39,-0.2 -37,-0.2 -0.626 18.7-173.8 -88.9 134.0 17.3 -17.8 -17.6 58 86 A R E -c 20 0B 71 -39,-2.7 -37,-3.0 -2,-0.3 2,-0.5 -0.984 9.4-158.6-124.1 120.1 18.4 -21.3 -18.5 59 87 A N E -c 21 0B 43 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.845 9.4-176.6 -99.1 129.5 16.1 -23.4 -20.6 60 88 A K E -c 22 0B 89 -39,-2.9 -37,-3.1 -2,-0.5 2,-0.4 -0.991 9.3-155.9-124.5 135.2 16.4 -27.2 -20.7 61 89 A N E -c 23 0B 93 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.908 61.0 -6.4-116.8 138.6 14.3 -29.4 -22.9 62 90 A D S S- 0 0 57 -39,-2.3 2,-0.4 -2,-0.4 -1,-0.2 0.927 74.9-178.9 53.7 61.9 13.3 -33.1 -22.6 63 91 A L - 0 0 10 -3,-0.2 39,-1.8 1,-0.1 -1,-0.2 -0.773 22.8-128.9 -94.5 134.4 15.4 -34.1 -19.6 64 92 A T > - 0 0 25 -2,-0.4 4,-2.4 37,-0.3 5,-0.2 -0.211 34.8-100.7 -63.2 168.2 15.4 -37.7 -18.2 65 93 A R H > S+ 0 0 107 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.894 126.8 51.5 -59.3 -37.3 14.8 -38.2 -14.5 66 94 A E H > S+ 0 0 99 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.921 109.7 48.3 -66.2 -43.6 18.6 -38.6 -14.1 67 95 A E H > S+ 0 0 96 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.857 109.4 53.2 -65.4 -36.2 19.3 -35.3 -15.9 68 96 A I H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.961 112.1 44.9 -63.8 -49.2 16.7 -33.5 -13.8 69 97 A V H X S+ 0 0 22 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.915 115.0 46.9 -60.5 -45.1 18.3 -34.6 -10.6 70 98 A E H X S+ 0 0 86 -4,-2.6 4,-2.9 2,-0.2 -1,-0.2 0.894 111.6 51.1 -67.4 -38.5 21.9 -33.9 -11.8 71 99 A L H X S+ 0 0 32 -4,-2.4 4,-2.8 -5,-0.2 -1,-0.2 0.938 112.4 46.4 -61.9 -47.3 20.9 -30.4 -13.1 72 100 A M H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.902 113.3 48.6 -62.7 -44.9 19.3 -29.6 -9.8 73 101 A R H X S+ 0 0 83 -4,-2.5 4,-1.0 -5,-0.2 -2,-0.2 0.965 113.5 47.2 -58.6 -51.4 22.2 -30.9 -7.7 74 102 A D H >< S+ 0 0 79 -4,-2.9 3,-0.6 1,-0.2 4,-0.4 0.899 112.5 49.1 -57.8 -44.5 24.7 -28.9 -9.9 75 103 A V H >< S+ 0 0 2 -4,-2.8 3,-1.5 1,-0.2 -1,-0.2 0.918 108.5 53.2 -63.7 -41.5 22.6 -25.7 -9.7 76 104 A S H 3< S+ 0 0 9 -4,-2.5 -1,-0.2 1,-0.3 46,-0.2 0.713 105.0 57.5 -65.7 -18.4 22.4 -26.0 -5.9 77 105 A K T << S+ 0 0 156 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.475 85.7 101.6 -94.0 -2.6 26.2 -26.3 -5.8 78 106 A E S < S- 0 0 53 -3,-1.5 2,-0.9 -4,-0.4 44,-0.2 -0.344 86.7-101.8 -71.7 161.3 26.8 -23.0 -7.5 79 107 A D + 0 0 107 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.791 41.9 172.8 -87.4 107.0 27.7 -19.9 -5.5 80 108 A H > + 0 0 0 -2,-0.9 3,-2.5 1,-0.2 -1,-0.1 0.192 39.6 118.8 -97.3 14.6 24.5 -17.9 -5.3 81 109 A S T 3 S+ 0 0 64 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.814 78.8 44.5 -51.3 -38.1 26.1 -15.3 -2.9 82 110 A K T 3 S+ 0 0 124 -3,-0.3 -67,-2.4 -69,-0.1 2,-0.4 0.328 99.5 93.2 -88.7 5.5 25.5 -12.4 -5.3 83 111 A R E < -b 15 0B 27 -3,-2.5 -67,-0.2 39,-0.2 -66,-0.2 -0.839 61.8-153.1-109.2 139.9 22.0 -13.6 -6.2 84 112 A S E S- 0 0 0 -69,-2.2 2,-0.3 -2,-0.4 -67,-0.2 0.794 72.8 -14.8 -76.8 -31.5 18.8 -12.4 -4.5 85 113 A S E -b 17 0B 0 -69,-1.7 -67,-0.5 41,-0.2 2,-0.4 -0.890 58.7-119.1-158.3 178.9 16.6 -15.4 -5.2 86 114 A F E -bd 18 128B 0 41,-2.1 43,-3.1 -2,-0.3 2,-0.4 -0.998 19.6-169.1-139.1 137.7 16.2 -18.7 -7.1 87 115 A V E -bd 19 129B 0 -69,-2.2 -67,-2.8 -2,-0.4 2,-0.4 -0.990 4.3-178.5-127.1 133.7 13.5 -19.7 -9.5 88 116 A C E -bd 20 130B 0 41,-2.8 43,-3.1 -2,-0.4 2,-0.5 -0.996 7.2-164.6-129.3 129.0 12.8 -23.2 -10.9 89 117 A V E -bd 21 131B 0 -69,-3.4 -67,-3.2 -2,-0.4 2,-0.5 -0.958 2.9-164.9-114.1 127.3 10.0 -23.9 -13.4 90 118 A L E -bd 22 132B 1 41,-2.7 43,-3.0 -2,-0.5 2,-0.6 -0.942 7.3-179.5-114.7 121.8 8.9 -27.5 -14.1 91 119 A L E +bd 23 133B 1 -69,-2.7 -67,-2.8 -2,-0.5 2,-0.3 -0.952 39.3 90.5-121.8 108.6 6.7 -28.2 -17.1 92 120 A S S S- 0 0 3 41,-2.3 43,-0.3 -2,-0.6 2,-0.1 -0.967 77.6 -58.4-169.8 179.8 5.8 -31.8 -17.4 93 121 A H + 0 0 19 -2,-0.3 7,-2.6 7,-0.2 2,-0.3 -0.484 62.2 166.1 -68.3 157.0 3.5 -34.7 -16.6 94 122 A G E -G 99 0C 7 151,-1.7 43,-0.4 5,-0.2 2,-0.3 -0.984 31.2-155.5-160.3 170.4 3.0 -35.2 -12.9 95 123 A E E > -G 98 0C 106 3,-1.1 3,-2.8 -2,-0.3 42,-0.1 -0.849 63.0 -50.2-136.9 178.9 1.1 -36.8 -10.1 96 124 A E T 3 S- 0 0 92 40,-0.3 40,-0.1 1,-0.3 3,-0.1 -0.291 130.5 -1.5 -56.3 122.4 0.8 -35.7 -6.5 97 125 A G T 3 S+ 0 0 34 1,-0.2 11,-2.7 10,-0.1 12,-0.5 0.459 119.6 96.9 80.0 3.2 4.3 -35.1 -5.2 98 126 A I E < -GH 95 107C 35 -3,-2.8 -3,-1.1 9,-0.2 2,-0.4 -0.943 47.7-171.5-132.2 142.5 5.9 -36.1 -8.6 99 127 A I E -GH 94 106C 2 7,-2.3 7,-2.6 -2,-0.3 2,-0.5 -0.978 30.9-120.8-125.3 142.9 7.2 -34.6 -11.8 100 128 A F E - 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