==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-OCT-10 3PD0 . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.WALTERS,P.SWARTZ,C.MATTOS,A.C.CLARK . 242 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11887.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 173 71.5 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 8.7 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 11.2 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 22.7 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 . 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 0 171 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 177.5 13.5 47.7 37.9 2 30 A G - 0 0 63 1,-0.2 2,-0.0 0, 0.0 0, 0.0 0.010 360.0 -45.7 -76.5-173.5 17.3 47.9 37.4 3 31 A I - 0 0 171 1,-0.1 2,-0.4 0, 0.0 -1,-0.2 -0.298 60.7-154.1 -57.3 131.9 19.8 45.1 36.4 4 32 A S - 0 0 106 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.929 8.5-164.1-116.5 138.0 19.2 41.9 38.4 5 33 A L - 0 0 138 -2,-0.4 3,-0.2 3,-0.0 0, 0.0 -0.910 12.3-161.3-118.4 146.5 21.8 39.2 39.2 6 34 A D + 0 0 122 -2,-0.3 4,-0.1 1,-0.1 -2,-0.0 -0.333 52.6 120.0-121.0 49.8 21.1 35.7 40.4 7 35 A N + 0 0 88 225,-0.1 226,-3.2 2,-0.1 2,-0.3 0.630 69.2 50.4 -87.3 -16.9 24.5 34.8 41.9 8 36 A S B S-a 233 0A 57 224,-0.3 226,-0.2 -3,-0.2 2,-0.1 -0.930 89.8-100.2-127.4 149.5 23.3 34.2 45.4 9 37 A Y - 0 0 12 224,-2.7 2,-0.8 -2,-0.3 226,-0.3 -0.356 40.5-108.4 -64.7 141.7 20.5 32.2 47.0 10 38 A K + 0 0 106 1,-0.2 3,-0.2 74,-0.1 -1,-0.1 -0.629 46.5 167.8 -71.9 108.6 17.3 34.0 48.0 11 39 A M + 0 0 8 -2,-0.8 -1,-0.2 1,-0.1 73,-0.1 0.096 51.2 87.6-112.8 21.4 17.7 34.0 51.8 12 40 A D + 0 0 84 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.055 52.2 131.3-108.8 24.2 14.9 36.5 52.7 13 41 A Y S S- 0 0 75 -3,-0.2 71,-0.2 2,-0.2 69,-0.1 -0.276 80.2 -93.8 -65.7 164.1 12.0 34.0 52.8 14 42 A P S S+ 0 0 104 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.821 112.5 32.8 -51.0 -33.7 9.8 34.4 56.0 15 43 A E E -b 83 0B 76 67,-2.3 69,-2.4 1,-0.1 -2,-0.2 -0.953 67.7-143.2-128.3 145.1 11.9 31.7 57.7 16 44 A M E - 0 0 18 38,-0.7 69,-1.9 -2,-0.3 2,-0.2 0.879 59.4-120.6 -69.4 -37.0 15.6 30.7 57.4 17 45 A G E -b 85 0B 2 37,-0.4 39,-3.0 67,-0.2 -1,-0.3 -0.746 36.4 -37.7 127.0-175.0 14.5 27.1 57.7 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.3 -2,-0.2 2,-0.4 -0.531 33.8-162.1 -87.4 149.9 15.1 24.0 59.9 19 47 A C E -bc 87 57B 0 37,-2.2 39,-2.3 -2,-0.2 2,-0.6 -0.904 13.3-165.0-130.7 96.4 18.3 23.0 61.6 20 48 A I E -bc 88 58B 0 67,-2.6 69,-3.6 -2,-0.4 2,-0.6 -0.799 1.9-166.5 -88.0 116.9 18.0 19.4 62.6 21 49 A I E -bc 89 59B 0 37,-2.5 39,-3.3 -2,-0.6 2,-0.8 -0.923 4.4-166.5-108.6 111.3 20.7 18.3 65.0 22 50 A I E -bc 90 60B 2 67,-3.1 69,-2.6 -2,-0.6 2,-0.8 -0.865 8.8-171.9 -99.2 104.1 21.1 14.5 65.5 23 51 A N E -bc 91 61B 2 37,-3.3 39,-2.4 -2,-0.8 2,-0.8 -0.835 4.2-177.0-102.2 97.0 23.3 14.1 68.6 24 52 A N + 0 0 0 67,-2.5 3,-0.1 -2,-0.8 76,-0.1 -0.850 22.7 143.6-100.5 108.7 24.2 10.5 69.1 25 53 A K + 0 0 57 -2,-0.8 11,-1.9 1,-0.2 2,-0.5 0.787 59.9 50.2-106.9 -47.3 26.3 10.0 72.3 26 54 A N - 0 0 80 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.888 67.0-165.9-105.5 125.4 25.2 6.6 73.8 27 55 A F - 0 0 21 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.779 33.8 -89.9-111.0 151.1 25.1 3.5 71.6 28 56 A H >>> - 0 0 96 74,-2.2 3,-1.9 -2,-0.3 4,-0.7 -0.332 36.7-123.9 -57.6 133.4 23.6 0.1 72.3 29 57 A K G >45S+ 0 0 201 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.830 107.5 63.5 -48.4 -38.3 26.0 -2.2 74.1 30 58 A S G 345S+ 0 0 125 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.732 93.6 60.9 -63.2 -25.1 25.7 -4.8 71.3 31 59 A T G <45S- 0 0 46 -3,-1.9 -1,-0.3 71,-0.2 -2,-0.2 0.793 98.1-137.9 -71.6 -29.6 27.1 -2.5 68.7 32 60 A G T <<5 + 0 0 65 -3,-1.1 2,-0.4 -4,-0.7 -3,-0.1 0.582 52.5 144.2 81.4 10.5 30.4 -2.3 70.6 33 61 A M < - 0 0 43 -5,-0.5 -6,-0.4 69,-0.2 -1,-0.3 -0.678 47.0-122.2 -88.1 136.0 30.6 1.5 69.9 34 62 A T - 0 0 91 -2,-0.4 2,-0.2 1,-0.1 59,-0.1 -0.245 30.4 -94.9 -72.6 159.4 32.0 3.8 72.5 35 63 A S - 0 0 55 -9,-0.1 2,-1.4 1,-0.1 -9,-0.2 -0.540 33.6-128.3 -73.3 138.5 30.2 6.8 74.1 36 64 A R > - 0 0 0 -11,-1.9 3,-2.1 -2,-0.2 4,-0.2 -0.537 28.2-161.7 -93.3 71.9 31.1 10.0 72.3 37 65 A S T 3 S+ 0 0 47 -2,-1.4 134,-0.1 1,-0.3 136,-0.1 -0.229 73.7 27.6 -53.7 132.7 32.1 12.2 75.3 38 66 A G T >> S+ 0 0 8 132,-0.1 4,-1.4 133,-0.1 3,-0.9 0.197 84.7 110.5 98.2 -13.8 32.0 15.9 74.4 39 67 A T H <> S+ 0 0 0 -3,-2.1 4,-2.7 1,-0.2 5,-0.2 0.792 71.6 61.6 -65.0 -26.4 29.3 15.6 71.8 40 68 A D H 3> S+ 0 0 73 2,-0.2 4,-2.1 -4,-0.2 -1,-0.2 0.806 100.3 54.1 -68.6 -29.7 26.8 17.4 74.0 41 69 A V H <> S+ 0 0 65 -3,-0.9 4,-2.4 2,-0.2 -1,-0.2 0.916 110.5 47.5 -67.8 -42.0 29.1 20.5 74.0 42 70 A D H X S+ 0 0 0 -4,-1.4 4,-2.8 2,-0.2 -2,-0.2 0.938 111.5 49.2 -62.6 -48.8 29.0 20.3 70.2 43 71 A A H X S+ 0 0 6 -4,-2.7 4,-1.7 1,-0.2 -1,-0.2 0.871 114.6 45.2 -60.0 -38.9 25.2 19.9 70.2 44 72 A A H X S+ 0 0 61 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.876 112.4 50.9 -72.8 -39.1 24.8 22.9 72.5 45 73 A N H X S+ 0 0 34 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.929 112.3 46.9 -64.0 -45.8 27.3 25.0 70.6 46 74 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.868 109.0 54.3 -63.1 -41.7 25.4 24.3 67.3 47 75 A R H X S+ 0 0 125 -4,-1.7 4,-1.5 -5,-0.2 -1,-0.2 0.940 113.4 42.1 -58.7 -48.6 22.0 25.0 68.8 48 76 A E H X S+ 0 0 79 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.899 114.5 51.7 -65.2 -43.9 23.1 28.5 70.0 49 77 A T H X S+ 0 0 3 -4,-2.4 4,-0.5 1,-0.2 -2,-0.2 0.936 115.2 39.4 -61.3 -49.7 25.0 29.2 66.7 50 78 A F H <>S+ 0 0 1 -4,-2.8 5,-2.6 1,-0.2 -1,-0.2 0.756 109.0 62.5 -74.7 -21.8 22.2 28.4 64.4 51 79 A R H ><5S+ 0 0 131 -4,-1.5 3,-1.5 -5,-0.3 -1,-0.2 0.922 103.6 49.3 -65.6 -42.8 19.7 30.1 66.8 52 80 A N H 3<5S+ 0 0 73 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.664 106.6 56.0 -69.7 -17.5 21.6 33.3 66.2 53 81 A L T 3<5S- 0 0 25 -4,-0.5 -1,-0.3 -3,-0.2 -2,-0.2 0.379 120.7-114.0 -92.0 0.2 21.3 32.7 62.5 54 82 A K T < 5 + 0 0 150 -3,-1.5 -38,-0.7 1,-0.2 -37,-0.4 0.747 63.4 150.3 73.5 28.5 17.6 32.5 63.0 55 83 A Y < - 0 0 12 -5,-2.6 2,-1.3 -39,-0.2 -1,-0.2 -0.627 55.6-115.8 -88.6 150.6 17.1 28.8 62.1 56 84 A E E -c 18 0B 82 -39,-3.0 -37,-2.2 -2,-0.2 2,-0.3 -0.750 41.8-156.6 -85.8 93.9 14.4 26.7 63.7 57 85 A V E -c 19 0B 27 -2,-1.3 2,-0.5 -39,-0.2 -37,-0.2 -0.604 18.1-175.9 -81.1 132.7 16.6 24.3 65.6 58 86 A R E -c 20 0B 61 -39,-2.3 -37,-2.5 -2,-0.3 2,-0.5 -0.971 11.6-157.7-127.6 108.9 15.3 20.8 66.6 59 87 A N E -c 21 0B 40 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.802 9.4-172.9 -91.2 127.8 17.8 18.8 68.8 60 88 A K E -c 22 0B 68 -39,-3.3 -37,-3.3 -2,-0.5 2,-0.4 -0.978 7.9-154.1-121.7 133.2 17.4 15.1 68.8 61 89 A N E -c 23 0B 93 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.886 59.6 -9.1-114.9 143.5 19.4 12.8 71.1 62 90 A D S S- 0 0 56 -39,-2.4 2,-0.4 -2,-0.4 -1,-0.2 0.895 75.4-178.9 42.2 66.3 20.4 9.1 70.8 63 91 A L - 0 0 18 -3,-0.2 39,-2.2 1,-0.1 -1,-0.2 -0.751 21.8-129.4 -97.6 140.5 18.4 8.0 67.8 64 92 A T > - 0 0 24 -2,-0.4 4,-2.2 37,-0.3 5,-0.2 -0.269 33.9-100.6 -75.7 170.1 18.4 4.5 66.4 65 93 A R H > S+ 0 0 101 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.882 126.1 50.7 -61.0 -35.9 18.9 3.9 62.6 66 94 A E H > S+ 0 0 110 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.942 109.6 48.9 -67.2 -46.8 15.1 3.5 62.3 67 95 A E H > S+ 0 0 80 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.838 109.0 53.6 -62.8 -35.1 14.4 6.8 64.1 68 96 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.961 111.2 44.9 -64.7 -49.3 16.9 8.7 61.9 69 97 A V H X S+ 0 0 19 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.923 115.3 47.6 -59.6 -46.8 15.3 7.4 58.7 70 98 A E H X S+ 0 0 105 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.880 111.9 50.3 -62.3 -41.4 11.8 8.2 60.0 71 99 A L H X S+ 0 0 22 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.953 112.4 46.4 -62.4 -49.9 12.8 11.7 61.2 72 100 A M H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.908 113.2 48.9 -60.0 -46.0 14.4 12.6 57.9 73 101 A R H X S+ 0 0 89 -4,-2.5 4,-1.0 -5,-0.2 -1,-0.2 0.923 113.1 47.2 -60.6 -45.9 11.5 11.3 55.9 74 102 A D H >< S+ 0 0 81 -4,-2.4 3,-0.6 1,-0.2 4,-0.4 0.919 112.6 48.8 -63.4 -43.5 9.0 13.2 58.0 75 103 A V H >< S+ 0 0 2 -4,-2.8 3,-1.3 1,-0.2 -1,-0.2 0.908 109.5 52.8 -63.8 -39.2 11.0 16.4 57.8 76 104 A S H 3< S+ 0 0 11 -4,-2.5 -1,-0.2 1,-0.3 46,-0.2 0.693 105.0 56.4 -69.6 -19.5 11.3 16.0 54.0 77 105 A K T << S+ 0 0 158 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.511 88.3 101.6 -89.0 -6.6 7.5 15.7 53.9 78 106 A E S < S- 0 0 56 -3,-1.3 2,-0.8 -4,-0.4 44,-0.2 -0.281 86.2-101.9 -72.9 162.7 7.0 19.0 55.6 79 107 A D + 0 0 111 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.803 40.8 172.2 -91.0 108.2 6.0 22.2 53.7 80 108 A H > + 0 0 0 -2,-0.8 3,-2.0 1,-0.2 -1,-0.1 0.129 40.0 118.5-100.6 18.2 9.2 24.2 53.4 81 109 A S T 3 S+ 0 0 58 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.829 80.9 41.8 -53.0 -38.0 7.6 26.8 51.0 82 110 A K T 3 S+ 0 0 124 -3,-0.3 -67,-2.3 -69,-0.1 2,-0.4 0.353 100.3 95.1 -92.4 5.6 8.2 29.7 53.4 83 111 A R E < -b 15 0B 27 -3,-2.0 -67,-0.2 39,-0.2 -66,-0.2 -0.813 61.6-153.7-103.2 137.5 11.7 28.4 54.3 84 112 A S E S- 0 0 0 -69,-2.4 2,-0.3 -2,-0.4 -67,-0.2 0.817 71.3 -20.6 -75.4 -33.8 14.9 29.7 52.7 85 113 A S E -b 17 0B 0 -69,-1.9 -67,-0.6 -70,-0.2 2,-0.3 -0.868 58.3-113.9-156.7-170.0 17.0 26.6 53.3 86 114 A F E -bd 18 128B 0 41,-2.0 43,-3.2 -2,-0.3 2,-0.4 -0.996 19.6-171.3-146.0 134.5 17.6 23.4 55.2 87 115 A V E -bd 19 129B 0 -69,-2.3 -67,-2.6 -2,-0.3 2,-0.4 -0.987 3.1-178.8-129.1 136.2 20.3 22.3 57.6 88 116 A C E -bd 20 130B 0 41,-2.6 43,-2.5 -2,-0.4 2,-0.5 -0.990 7.9-163.7-135.7 125.4 21.0 18.9 59.1 89 117 A V E -bd 21 131B 0 -69,-3.6 -67,-3.1 -2,-0.4 2,-0.5 -0.946 2.7-164.7-112.8 127.3 23.8 18.2 61.5 90 118 A L E -bd 22 132B 2 41,-2.8 43,-2.8 -2,-0.5 2,-0.5 -0.961 7.7-179.8-114.9 120.3 24.9 14.7 62.2 91 119 A L E +bd 23 133B 0 -69,-2.6 -67,-2.5 -2,-0.5 2,-0.3 -0.950 39.7 92.8-120.3 106.7 27.1 14.0 65.2 92 120 A S S S- 0 0 3 41,-2.1 43,-0.3 -2,-0.5 2,-0.1 -0.955 76.2 -60.4-171.9-176.9 28.0 10.3 65.5 93 121 A H + 0 0 17 -2,-0.3 7,-2.7 151,-0.2 2,-0.3 -0.445 62.0 163.6 -75.8 160.7 30.3 7.5 64.7 94 122 A G E -G 99 0C 9 5,-0.2 43,-0.4 -2,-0.1 2,-0.3 -0.990 34.0-152.3-168.8 174.1 30.9 6.8 61.1 95 123 A E E > -G 98 0C 105 3,-1.5 3,-2.8 -2,-0.3 42,-0.2 -0.842 64.5 -47.6-142.6 174.6 32.7 5.3 58.1 96 124 A E T 3 S- 0 0 87 40,-0.3 40,-0.1 1,-0.3 3,-0.1 -0.305 130.6 -3.6 -55.6 117.9 33.0 6.4 54.5 97 125 A G T 3 S+ 0 0 31 1,-0.2 11,-2.5 -2,-0.1 12,-0.5 0.552 120.5 97.9 73.8 14.4 29.4 7.2 53.4 98 126 A I E < -GH 95 107C 36 -3,-2.8 -3,-1.5 9,-0.2 2,-0.4 -0.979 46.3-175.0-140.1 141.3 28.0 6.0 56.7 99 127 A I E -GH 94 106C 2 7,-2.0 7,-1.8 -2,-0.4 2,-0.4 -0.981 31.7-118.4-129.0 142.6 26.8 7.5 60.0 100 128 A F E - 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