==== 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 4EHF . 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 . 246 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12386.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 8.5 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 . 25 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 22.0 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 . 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 0 176 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-169.7 13.9 48.8 37.8 2 30 A G - 0 0 58 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.017 360.0 -54.7 -79.0-179.2 17.7 48.6 37.4 3 31 A I - 0 0 168 1,-0.1 2,-0.3 0, 0.0 -1,-0.2 -0.243 58.9-151.3 -54.4 135.9 20.2 45.9 36.5 4 32 A S - 0 0 102 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.891 9.8-156.9-118.7 147.4 19.9 42.8 38.7 5 33 A L - 0 0 147 -2,-0.3 3,-0.1 1,-0.0 0, 0.0 -0.909 9.7-179.3-117.3 147.4 22.3 40.1 39.9 6 34 A D + 0 0 117 -2,-0.3 4,-0.1 1,-0.1 -1,-0.0 -0.186 41.6 119.5-139.8 48.6 21.5 36.6 41.0 7 35 A N + 0 0 100 230,-0.1 231,-2.9 2,-0.1 2,-0.3 0.390 68.5 68.3 -92.7 4.2 24.7 34.8 42.0 8 36 A S B S-a 238 0A 56 229,-0.3 231,-0.2 -3,-0.1 2,-0.0 -0.938 89.8-102.6-127.2 146.7 23.6 34.3 45.5 9 37 A Y - 0 0 9 229,-2.7 2,-0.6 -2,-0.3 231,-0.3 -0.367 41.7-107.6 -62.7 141.8 20.9 32.1 47.1 10 38 A K + 0 0 107 1,-0.1 3,-0.2 -4,-0.1 -1,-0.1 -0.604 45.2 169.8 -71.1 114.6 17.8 34.0 48.1 11 39 A M + 0 0 10 -2,-0.6 73,-0.2 1,-0.2 -1,-0.1 0.164 52.0 87.4-117.8 19.6 18.0 34.0 51.9 12 40 A D + 0 0 82 72,-0.1 -1,-0.2 231,-0.1 4,-0.1 -0.037 51.0 130.7-112.6 28.7 15.1 36.5 52.7 13 41 A Y S S- 0 0 75 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.306 81.2 -93.4 -61.6 164.3 12.3 34.0 52.9 14 42 A P S S+ 0 0 98 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.796 111.9 32.5 -57.5 -27.9 10.2 34.4 56.1 15 43 A E E -b 83 0B 80 67,-2.0 69,-2.2 1,-0.1 -2,-0.2 -0.974 68.9-140.5-130.4 143.5 12.3 31.8 57.8 16 44 A M E - 0 0 19 38,-0.8 69,-1.7 -2,-0.4 2,-0.2 0.879 60.8-118.2 -65.6 -36.7 16.0 30.8 57.5 17 45 A G E -b 85 0B 1 37,-0.4 39,-2.6 67,-0.2 -1,-0.2 -0.719 36.8 -39.2 128.0-179.1 14.9 27.1 57.8 18 46 A L E -bc 86 56B 0 67,-0.5 69,-2.3 -2,-0.2 2,-0.5 -0.556 35.4-161.9 -81.6 145.5 15.3 24.1 60.1 19 47 A C E -bc 87 57B 0 37,-2.5 39,-2.6 -2,-0.2 2,-0.6 -0.926 12.1-167.1-123.5 104.5 18.6 23.1 61.7 20 48 A I E -bc 88 58B 0 67,-2.7 69,-3.5 -2,-0.5 2,-0.6 -0.824 1.1-167.6 -93.5 123.7 18.4 19.4 62.7 21 49 A I E -bc 89 59B 0 37,-2.8 39,-3.2 -2,-0.6 2,-0.7 -0.947 4.1-166.1-115.7 114.9 21.2 18.3 65.1 22 50 A I E -bc 90 60B 2 67,-3.1 69,-2.7 -2,-0.6 2,-0.7 -0.896 8.0-172.5-103.5 112.1 21.5 14.6 65.6 23 51 A N E -bc 91 61B 2 37,-3.1 39,-2.5 -2,-0.7 2,-0.8 -0.863 4.2-175.3-111.6 99.0 23.8 14.0 68.6 24 52 A N + 0 0 1 67,-2.7 3,-0.1 -2,-0.7 76,-0.1 -0.847 21.8 147.3-101.1 110.5 24.7 10.4 69.2 25 53 A K + 0 0 55 -2,-0.8 11,-2.2 1,-0.3 2,-0.5 0.793 60.0 45.4-105.7 -45.9 26.7 10.0 72.3 26 54 A N - 0 0 76 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.917 67.7-162.2-113.7 131.2 25.8 6.6 73.8 27 55 A F - 0 0 20 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.752 33.8 -87.2-114.7 153.3 25.7 3.5 71.7 28 56 A H >>> - 0 0 96 74,-2.8 3,-1.7 -2,-0.3 5,-0.6 -0.346 37.6-125.3 -57.1 135.5 24.0 0.1 72.3 29 57 A K G >45S+ 0 0 100 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.854 107.3 62.9 -51.8 -38.1 26.5 -2.2 74.2 30 58 A S G 345S+ 0 0 126 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.750 94.9 59.4 -63.5 -23.7 26.1 -4.9 71.5 31 59 A T G <45S- 0 0 46 -3,-1.7 -1,-0.3 71,-0.2 -2,-0.2 0.702 97.4-138.8 -76.2 -19.5 27.6 -2.6 68.8 32 60 A G T <<5 + 0 0 64 -3,-1.4 2,-0.3 -4,-0.6 -3,-0.1 0.625 50.3 148.3 68.5 12.6 30.8 -2.3 70.8 33 61 A M < - 0 0 40 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.2 -0.649 46.3-121.2 -84.5 136.0 30.9 1.4 69.9 34 62 A T - 0 0 89 -2,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.359 29.1-100.1 -74.7 150.5 32.5 3.7 72.5 35 63 A S - 0 0 55 1,-0.1 2,-1.1 -9,-0.1 -9,-0.2 -0.396 31.8-127.2 -67.7 147.3 30.7 6.6 74.0 36 64 A R > - 0 0 0 -11,-2.2 3,-2.1 -2,-0.1 4,-0.2 -0.556 25.9-162.3-103.1 71.2 31.6 10.0 72.5 37 65 A S T 3 S+ 0 0 47 -2,-1.1 139,-0.1 1,-0.3 141,-0.1 -0.204 74.7 29.3 -53.4 135.5 32.6 12.2 75.4 38 66 A G T >> S+ 0 0 8 137,-0.1 4,-1.4 138,-0.1 3,-0.6 0.198 84.7 109.3 99.1 -16.0 32.5 15.9 74.5 39 67 A T H <> S+ 0 0 0 -3,-2.1 4,-2.6 1,-0.2 5,-0.2 0.825 72.0 60.4 -67.4 -27.7 29.8 15.6 71.9 40 68 A D H 3> S+ 0 0 73 -4,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.857 100.8 55.2 -64.9 -34.4 27.2 17.4 74.2 41 69 A V H <> S+ 0 0 66 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.929 109.8 47.5 -59.5 -45.2 29.6 20.4 74.1 42 70 A D H X S+ 0 0 0 -4,-1.4 4,-2.6 1,-0.2 5,-0.2 0.933 111.1 50.1 -60.4 -47.2 29.4 20.3 70.3 43 71 A A H X S+ 0 0 5 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.896 112.9 45.7 -62.8 -40.1 25.6 20.0 70.3 44 72 A A H X S+ 0 0 61 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.894 112.4 51.0 -69.3 -41.2 25.1 22.9 72.7 45 73 A N H X S+ 0 0 58 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.907 112.0 47.3 -61.3 -43.0 27.6 25.1 70.7 46 74 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 5,-0.3 0.890 109.2 54.1 -67.0 -40.3 25.8 24.3 67.5 47 75 A R H X S+ 0 0 126 -4,-2.0 4,-2.0 -5,-0.2 -2,-0.2 0.939 113.3 42.0 -59.0 -46.9 22.4 25.0 69.0 48 76 A E H X S+ 0 0 85 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.908 114.6 51.7 -68.6 -40.6 23.5 28.4 70.1 49 77 A T H X S+ 0 0 12 -4,-2.5 4,-0.7 1,-0.2 -2,-0.2 0.943 114.7 40.6 -62.0 -49.6 25.3 29.2 66.9 50 78 A F H <>S+ 0 0 1 -4,-2.9 5,-2.6 1,-0.2 -1,-0.2 0.800 109.2 60.3 -74.6 -25.8 22.4 28.4 64.7 51 79 A R H ><5S+ 0 0 131 -4,-2.0 3,-1.4 -5,-0.3 -1,-0.2 0.909 104.7 50.7 -60.5 -41.3 19.9 30.1 67.0 52 80 A N H 3<5S+ 0 0 85 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.705 105.6 55.2 -73.1 -18.7 21.9 33.3 66.4 53 81 A L T 3<5S- 0 0 27 -4,-0.7 -1,-0.3 -3,-0.2 -2,-0.2 0.387 122.0-110.7 -90.0 2.2 21.6 32.8 62.7 54 82 A K T < 5 + 0 0 160 -3,-1.4 -38,-0.8 1,-0.3 -37,-0.4 0.716 65.5 150.1 74.9 27.3 17.8 32.5 63.1 55 83 A Y < - 0 0 11 -5,-2.6 2,-1.1 -39,-0.2 -1,-0.3 -0.629 54.9-118.6 -82.3 147.3 17.4 28.8 62.4 56 84 A E E -c 18 0B 85 -39,-2.6 -37,-2.5 -2,-0.3 2,-0.3 -0.773 41.9-155.3 -80.4 100.6 14.7 26.8 63.9 57 85 A V E -c 19 0B 27 -2,-1.1 2,-0.4 -39,-0.2 -37,-0.2 -0.631 19.1-175.5 -89.1 135.8 16.9 24.3 65.8 58 86 A R E -c 20 0B 71 -39,-2.6 -37,-2.8 -2,-0.3 2,-0.4 -0.978 10.5-158.1-127.5 118.7 15.8 20.8 66.8 59 87 A N E -c 21 0B 43 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.822 9.0-174.4 -96.7 132.1 18.2 18.8 68.8 60 88 A K E -c 22 0B 86 -39,-3.2 -37,-3.1 -2,-0.4 2,-0.4 -0.974 7.9-156.6-124.9 140.9 17.8 15.0 68.8 61 89 A N E -c 23 0B 92 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.1 -0.955 59.9 -7.4-124.4 138.1 19.9 12.7 71.1 62 90 A D S S- 0 0 59 -39,-2.5 2,-0.4 -2,-0.4 -1,-0.2 0.926 74.8-178.3 50.4 63.0 20.9 9.1 70.8 63 91 A L - 0 0 14 -3,-0.2 39,-2.1 1,-0.1 -1,-0.2 -0.758 22.9-128.6 -94.5 137.5 18.8 8.0 67.8 64 92 A T > - 0 0 24 -2,-0.4 4,-2.3 37,-0.3 5,-0.2 -0.268 34.5-101.7 -67.9 166.5 18.8 4.4 66.5 65 93 A R H > S+ 0 0 104 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.900 126.1 52.2 -58.4 -36.5 19.4 3.9 62.8 66 94 A E H > S+ 0 0 97 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.901 108.8 49.4 -66.7 -40.2 15.6 3.4 62.4 67 95 A E H > S+ 0 0 89 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.857 108.8 53.0 -67.4 -36.8 14.9 6.7 64.2 68 96 A I H X S+ 0 0 1 -4,-2.3 4,-2.6 2,-0.2 5,-0.2 0.944 111.7 44.8 -63.7 -47.1 17.4 8.6 62.0 69 97 A V H X S+ 0 0 18 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.936 114.9 48.0 -63.9 -44.6 15.8 7.4 58.8 70 98 A E H X S+ 0 0 108 -4,-2.5 4,-2.7 1,-0.2 -1,-0.2 0.896 112.3 49.6 -64.0 -40.6 12.3 8.1 60.1 71 99 A L H X S+ 0 0 32 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.942 112.8 46.3 -60.5 -49.4 13.3 11.6 61.3 72 100 A M H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.893 113.6 48.9 -63.7 -41.9 14.9 12.5 58.0 73 101 A R H X S+ 0 0 96 -4,-2.6 4,-0.9 -5,-0.2 -2,-0.2 0.962 113.2 46.8 -61.3 -51.5 12.0 11.1 56.0 74 102 A D H >< S+ 0 0 85 -4,-2.7 3,-0.7 1,-0.2 4,-0.4 0.901 112.4 49.7 -57.8 -43.9 9.5 13.1 58.1 75 103 A V H >< S+ 0 0 2 -4,-2.8 3,-1.5 1,-0.2 -1,-0.2 0.913 108.1 53.9 -61.8 -40.4 11.5 16.3 57.9 76 104 A S H 3< S+ 0 0 9 -4,-2.1 -1,-0.2 1,-0.3 46,-0.2 0.679 104.9 56.0 -69.3 -16.7 11.8 16.0 54.1 77 105 A K T << S+ 0 0 159 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.461 87.1 102.6 -95.9 -1.7 8.0 15.7 53.9 78 106 A E S < S- 0 0 55 -3,-1.5 2,-0.9 -4,-0.4 44,-0.2 -0.330 86.1-101.8 -70.9 160.9 7.4 19.0 55.7 79 107 A D + 0 0 113 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.789 42.2 171.4 -86.6 106.5 6.5 22.1 53.8 80 108 A H > + 0 0 0 -2,-0.9 3,-2.4 1,-0.2 -1,-0.1 0.204 40.4 117.2 -97.0 15.5 9.7 24.2 53.5 81 109 A S T 3 S+ 0 0 58 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.803 79.2 45.2 -54.1 -34.9 8.1 26.7 51.0 82 110 A K T 3 S+ 0 0 132 -3,-0.3 -67,-2.0 -69,-0.1 2,-0.4 0.307 99.7 90.5 -91.3 7.5 8.6 29.5 53.5 83 111 A R E < -b 15 0B 25 -3,-2.4 -67,-0.2 39,-0.2 -66,-0.2 -0.859 62.2-152.2-112.6 141.4 12.2 28.5 54.4 84 112 A S E S- 0 0 0 -69,-2.2 2,-0.3 -2,-0.4 -67,-0.2 0.792 74.0 -10.2 -78.2 -31.8 15.4 29.7 52.7 85 113 A S E -b 17 0B 0 -69,-1.7 -67,-0.5 -70,-0.2 2,-0.3 -0.867 58.2-123.6-154.6 177.8 17.5 26.7 53.4 86 114 A F E -bd 18 128B 0 41,-1.9 43,-3.0 -2,-0.3 2,-0.4 -0.994 20.1-169.6-138.4 135.7 17.9 23.4 55.3 87 115 A V E -bd 19 129B 0 -69,-2.3 -67,-2.7 -2,-0.3 2,-0.4 -0.991 4.5-178.2-127.9 134.8 20.7 22.4 57.7 88 116 A C E -bd 20 130B 0 41,-2.8 43,-2.9 -2,-0.4 2,-0.5 -0.998 6.8-165.0-129.9 129.0 21.4 19.0 59.1 89 117 A V E -bd 21 131B 0 -69,-3.5 -67,-3.1 -2,-0.4 2,-0.5 -0.966 3.2-164.9-116.2 126.8 24.2 18.3 61.6 90 118 A L E -bd 22 132B 1 41,-2.9 43,-3.0 -2,-0.5 2,-0.5 -0.958 7.2-178.9-114.1 123.0 25.3 14.7 62.3 91 119 A L E +bd 23 133B 0 -69,-2.7 -67,-2.7 -2,-0.5 2,-0.3 -0.958 39.6 90.1-122.6 108.3 27.5 14.0 65.3 92 120 A S S S- 0 0 3 41,-2.3 43,-0.3 -2,-0.5 2,-0.2 -0.957 76.8 -59.8-168.7-177.3 28.4 10.3 65.6 93 121 A H + 0 0 19 -2,-0.3 7,-2.5 7,-0.2 2,-0.3 -0.502 63.0 152.2 -72.2 158.2 30.7 7.5 64.8 94 122 A G E -G 99 0C 11 154,-1.3 43,-0.4 5,-0.2 2,-0.3 -0.986 34.2-150.7-166.6 176.1 31.2 6.8 61.1 95 123 A E E > -G 98 0C 104 3,-1.2 3,-2.5 -2,-0.3 42,-0.2 -0.855 64.0 -40.8-142.4-174.3 33.2 5.5 58.2 96 124 A E T 3 S- 0 0 87 40,-0.3 40,-0.1 1,-0.3 3,-0.1 -0.264 129.9 -4.9 -57.6 123.8 33.2 6.5 54.6 97 125 A G T 3 S+ 0 0 34 1,-0.2 11,-2.4 10,-0.1 12,-0.5 0.486 118.4 96.4 76.5 6.0 29.6 7.0 53.4 98 126 A I E < -GH 95 107C 40 -3,-2.5 -3,-1.2 9,-0.2 2,-0.4 -0.971 48.4-170.3-135.7 138.4 28.2 5.9 56.7 99 127 A I E -GH 94 106C 2 7,-2.4 7,-3.1 -2,-0.4 2,-0.5 -0.975 29.6-121.3-120.3 142.1 26.9 7.5 59.9 100 128 A F E - 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