==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-OCT-10 3PD1 . 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) . 11955.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 70.2 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 . 24 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 9.5 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 30 A G 0 0 127 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 161.8 17.5 48.3 37.4 2 31 A I - 0 0 168 1,-0.0 2,-0.4 2,-0.0 0, 0.0 -0.418 360.0-151.3 -67.9 134.7 20.1 45.7 36.4 3 32 A S - 0 0 113 -2,-0.1 2,-0.4 2,-0.0 -1,-0.0 -0.940 9.7-159.3-118.4 135.9 19.8 42.4 38.4 4 33 A L - 0 0 138 -2,-0.4 3,-0.3 1,-0.0 2,-0.0 -0.943 4.1-166.6-112.7 131.9 22.5 39.8 39.4 5 34 A D + 0 0 119 -2,-0.4 4,-0.1 1,-0.2 -1,-0.0 -0.318 51.5 115.7-113.3 50.4 21.5 36.2 40.3 6 35 A N + 0 0 96 226,-0.1 227,-2.7 2,-0.1 2,-0.3 0.592 65.6 58.1 -94.6 -13.2 24.8 35.1 41.8 7 36 A S B S-a 233 0A 46 -3,-0.3 227,-0.2 225,-0.2 2,-0.1 -0.901 88.2-102.7-122.2 148.2 23.7 34.5 45.4 8 37 A Y - 0 0 13 225,-2.6 2,-0.8 -2,-0.3 227,-0.3 -0.420 42.3-105.7 -66.1 140.1 21.0 32.2 47.0 9 38 A K + 0 0 117 1,-0.2 3,-0.2 -2,-0.1 -1,-0.1 -0.595 48.7 166.8 -69.8 104.2 17.8 34.0 48.0 10 39 A M + 0 0 8 -2,-0.8 -1,-0.2 1,-0.1 73,-0.1 0.147 51.5 87.8-108.8 18.3 18.2 34.1 51.8 11 40 A D + 0 0 83 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.011 52.6 130.0-106.8 26.2 15.4 36.6 52.6 12 41 A Y S S- 0 0 79 2,-0.2 71,-0.2 -3,-0.2 69,-0.1 -0.326 80.4 -94.3 -69.5 161.4 12.5 34.1 52.8 13 42 A P S S+ 0 0 113 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.821 112.2 32.1 -49.1 -33.0 10.3 34.5 56.0 14 43 A E E -b 82 0B 72 67,-2.3 69,-1.9 1,-0.1 -2,-0.2 -0.917 68.9-142.2-126.5 148.2 12.4 31.8 57.7 15 44 A M E - 0 0 18 38,-0.8 69,-2.0 -2,-0.3 2,-0.2 0.837 60.0-117.1 -74.3 -34.6 16.1 30.8 57.3 16 45 A G E -b 84 0B 2 37,-0.4 39,-2.7 67,-0.2 -1,-0.3 -0.729 37.1 -39.7 127.7-176.4 15.1 27.2 57.7 17 46 A L E -bc 85 55B 0 67,-0.6 69,-2.3 -2,-0.2 2,-0.4 -0.557 33.4-161.9 -88.6 147.2 15.6 24.1 59.9 18 47 A C E -bc 86 56B 0 37,-2.1 39,-2.5 -2,-0.2 2,-0.6 -0.913 13.1-167.1-127.9 98.1 18.8 23.1 61.6 19 48 A I E -bc 87 57B 1 67,-2.7 69,-3.5 -2,-0.4 2,-0.6 -0.817 1.3-167.5 -90.7 120.2 18.5 19.4 62.6 20 49 A I E -bc 88 58B 0 37,-2.8 39,-3.0 -2,-0.6 2,-0.8 -0.953 5.7-165.0-112.0 116.0 21.3 18.3 65.0 21 50 A I E -bc 89 59B 3 67,-3.1 69,-2.5 -2,-0.6 2,-0.8 -0.905 9.1-171.9-102.6 108.0 21.6 14.6 65.5 22 51 A N E -bc 90 60B 2 37,-3.3 39,-2.3 -2,-0.8 2,-0.8 -0.860 3.2-175.9-105.1 95.6 23.8 14.1 68.6 23 52 A N + 0 0 0 67,-2.6 3,-0.1 -2,-0.8 76,-0.1 -0.849 23.2 143.8 -99.4 108.3 24.7 10.5 69.2 24 53 A K + 0 0 59 -2,-0.8 11,-2.1 1,-0.2 2,-0.5 0.800 59.3 50.7-104.8 -53.7 26.7 10.0 72.4 25 54 A N - 0 0 79 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.851 68.2-165.5 -99.0 125.8 25.6 6.7 73.9 26 55 A F - 0 0 24 -2,-0.5 76,-0.2 6,-0.3 75,-0.1 -0.811 32.6 -91.4-111.4 150.8 25.6 3.6 71.7 27 56 A H >>> - 0 0 97 74,-2.5 3,-1.9 -2,-0.3 4,-0.6 -0.349 36.7-123.9 -59.0 134.4 24.0 0.2 72.3 28 57 A K G >45S+ 0 0 201 1,-0.3 3,-1.2 2,-0.2 -1,-0.1 0.841 106.9 61.7 -51.2 -36.8 26.5 -2.2 74.0 29 58 A S G 345S+ 0 0 129 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.616 94.1 62.7 -69.3 -14.2 26.3 -4.8 71.3 30 59 A T G <45S- 0 0 41 -3,-1.9 -1,-0.3 71,-0.2 -2,-0.2 0.723 97.3-138.0 -80.4 -25.6 27.6 -2.5 68.6 31 60 A G T <<5 + 0 0 65 -3,-1.2 2,-0.4 -4,-0.6 -3,-0.1 0.587 52.5 143.8 77.2 12.1 30.9 -2.2 70.5 32 61 A M < - 0 0 60 -5,-0.5 -6,-0.3 69,-0.2 -1,-0.3 -0.692 47.5-120.1 -88.7 135.8 31.1 1.6 69.9 33 62 A T - 0 0 87 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 -0.226 30.3 -93.7 -71.7 159.9 32.5 3.9 72.5 34 63 A S - 0 0 55 1,-0.1 2,-1.7 -9,-0.1 -9,-0.2 -0.567 37.2-128.1 -73.6 129.5 30.7 6.8 74.3 35 64 A R > - 0 0 0 -11,-2.1 3,-1.9 -2,-0.3 4,-0.2 -0.475 28.1-162.0 -85.5 70.8 31.5 10.0 72.4 36 65 A S T 3 S+ 0 0 48 -2,-1.7 135,-0.1 1,-0.3 137,-0.1 -0.198 72.6 25.9 -55.1 128.9 32.7 12.2 75.3 37 66 A G T >> S+ 0 0 13 133,-0.1 4,-1.3 134,-0.1 3,-0.7 0.211 85.0 110.9 100.4 -11.5 32.6 15.9 74.5 38 67 A T H <> S+ 0 0 0 -3,-1.9 4,-2.6 1,-0.2 -2,-0.1 0.741 71.0 61.5 -67.6 -23.1 29.8 15.7 71.9 39 68 A D H 3> S+ 0 0 69 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.835 100.6 54.0 -71.1 -30.7 27.4 17.5 74.1 40 69 A V H <> S+ 0 0 67 -3,-0.7 4,-2.1 2,-0.2 -2,-0.2 0.914 110.8 47.9 -67.2 -39.9 29.8 20.6 74.0 41 70 A D H X S+ 0 0 1 -4,-1.3 4,-2.6 2,-0.2 -2,-0.2 0.944 111.5 48.4 -64.6 -48.6 29.5 20.3 70.2 42 71 A A H X S+ 0 0 5 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.858 113.8 46.7 -61.6 -38.1 25.7 20.0 70.2 43 72 A A H X S+ 0 0 60 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.876 111.9 50.4 -72.5 -38.0 25.3 23.0 72.5 44 73 A N H X S+ 0 0 38 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.914 112.9 46.8 -66.6 -42.1 27.8 25.1 70.5 45 74 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.881 109.2 54.4 -67.3 -40.3 25.9 24.3 67.3 46 75 A R H X S+ 0 0 121 -4,-2.0 4,-1.4 -5,-0.2 -2,-0.2 0.930 113.8 41.0 -60.0 -46.4 22.5 25.0 68.8 47 76 A E H X S+ 0 0 79 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.887 114.7 51.7 -69.7 -41.2 23.7 28.5 69.9 48 77 A T H X S+ 0 0 4 -4,-2.3 4,-0.6 1,-0.2 -2,-0.2 0.926 114.8 40.8 -63.6 -47.2 25.6 29.3 66.7 49 78 A F H <>S+ 0 0 0 -4,-2.7 5,-2.6 1,-0.2 -1,-0.2 0.764 109.5 60.0 -76.9 -20.7 22.7 28.4 64.4 50 79 A R H ><5S+ 0 0 133 -4,-1.4 3,-1.6 -5,-0.3 -1,-0.2 0.918 104.9 49.6 -69.1 -42.7 20.1 30.1 66.7 51 80 A N H 3<5S+ 0 0 75 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.673 105.2 57.6 -70.5 -16.6 22.0 33.4 66.2 52 81 A L T 3<5S- 0 0 25 -4,-0.6 -1,-0.3 -5,-0.1 -2,-0.2 0.327 122.7-110.7 -93.4 7.4 21.9 32.7 62.5 53 82 A K T < 5 + 0 0 159 -3,-1.6 -38,-0.8 1,-0.2 -37,-0.4 0.723 66.5 149.0 67.2 31.6 18.1 32.6 62.9 54 83 A Y < - 0 0 11 -5,-2.6 2,-1.2 -39,-0.2 -1,-0.2 -0.669 55.5-117.9 -92.4 148.5 17.6 28.9 62.2 55 84 A E E -c 17 0B 87 -39,-2.7 -37,-2.1 -2,-0.3 2,-0.3 -0.745 41.0-154.7 -85.6 94.7 14.9 26.8 63.8 56 85 A V E -c 18 0B 26 -2,-1.2 2,-0.5 -39,-0.2 -37,-0.2 -0.612 18.2-175.2 -82.7 130.7 17.1 24.4 65.7 57 86 A R E -c 19 0B 75 -39,-2.5 -37,-2.8 -2,-0.3 2,-0.5 -0.986 10.4-158.8-125.5 112.7 15.9 20.9 66.6 58 87 A N E -c 20 0B 42 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.841 8.5-173.3 -96.0 126.1 18.3 18.9 68.8 59 88 A K E -c 21 0B 94 -39,-3.0 -37,-3.3 -2,-0.5 2,-0.4 -0.988 7.6-155.7-122.5 130.5 17.9 15.1 68.8 60 89 A N E -c 22 0B 93 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.894 60.2 -7.8-112.6 140.3 19.9 12.9 71.1 61 90 A D S S- 0 0 55 -39,-2.3 2,-0.4 -2,-0.4 -1,-0.2 0.907 74.8-178.1 45.5 66.9 20.8 9.2 70.8 62 91 A L - 0 0 9 -3,-0.2 39,-2.1 1,-0.1 -1,-0.2 -0.741 21.6-129.8 -98.0 140.7 18.9 8.1 67.8 63 92 A T > - 0 0 24 -2,-0.4 4,-2.2 37,-0.3 5,-0.2 -0.280 34.0-101.4 -75.4 169.1 18.8 4.6 66.4 64 93 A R H > S+ 0 0 104 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.884 126.3 49.5 -60.5 -35.4 19.4 3.9 62.6 65 94 A E H > S+ 0 0 114 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.890 110.1 49.9 -69.9 -41.4 15.6 3.5 62.2 66 95 A E H > S+ 0 0 95 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.832 108.9 52.5 -68.2 -32.7 14.9 6.8 64.0 67 96 A I H X S+ 0 0 1 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.953 112.1 45.1 -67.7 -47.5 17.5 8.7 61.9 68 97 A V H X S+ 0 0 15 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.911 115.2 47.4 -62.8 -43.6 15.9 7.5 58.7 69 98 A E H X S+ 0 0 81 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.870 111.7 50.5 -67.6 -37.0 12.4 8.2 59.9 70 99 A L H X S+ 0 0 34 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.946 112.7 46.3 -65.7 -46.3 13.4 11.7 61.2 71 100 A M H X S+ 0 0 0 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.849 113.4 49.2 -64.0 -37.1 15.0 12.6 57.8 72 101 A R H X S+ 0 0 76 -4,-2.1 4,-1.0 2,-0.2 -2,-0.2 0.949 113.5 46.1 -68.0 -47.4 12.0 11.2 55.9 73 102 A D H < S+ 0 0 71 -4,-2.6 3,-0.4 1,-0.2 4,-0.2 0.886 112.8 49.4 -63.3 -40.9 9.5 13.2 58.1 74 103 A V H >< S+ 0 0 2 -4,-2.6 3,-1.1 1,-0.2 -1,-0.2 0.874 109.9 51.7 -67.3 -37.0 11.6 16.4 57.8 75 104 A S H 3< S+ 0 0 11 -4,-1.8 -1,-0.2 1,-0.2 46,-0.2 0.676 105.5 56.4 -73.2 -20.0 11.8 16.1 54.0 76 105 A K T 3< S+ 0 0 141 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.2 0.418 89.0 101.4 -90.6 -0.9 8.0 15.7 53.8 77 106 A E S < S- 0 0 54 -3,-1.1 2,-0.8 -4,-0.2 44,-0.2 -0.328 86.7-100.9 -77.8 163.7 7.5 19.0 55.6 78 107 A D + 0 0 94 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.812 42.5 170.6 -91.0 107.7 6.5 22.2 53.7 79 108 A H > + 0 0 0 -2,-0.8 3,-1.7 1,-0.2 -1,-0.1 0.134 40.0 116.2-102.7 18.5 9.8 24.2 53.4 80 109 A S T 3 S+ 0 0 47 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.842 79.9 43.6 -57.0 -36.3 8.3 26.8 51.0 81 110 A K T 3 S+ 0 0 97 -3,-0.3 -67,-2.3 -69,-0.1 2,-0.4 0.331 100.9 93.8 -91.4 6.1 8.7 29.7 53.4 82 111 A R E < -b 14 0B 27 -3,-1.7 -67,-0.2 39,-0.2 -66,-0.2 -0.830 61.7-154.3-106.0 138.8 12.3 28.5 54.3 83 112 A S E S- 0 0 0 -69,-1.9 2,-0.2 -2,-0.4 -67,-0.2 0.819 71.3 -14.0 -76.4 -37.0 15.5 29.7 52.7 84 113 A S E -b 16 0B 0 -69,-2.0 -67,-0.6 41,-0.2 2,-0.3 -0.850 58.1-120.6-152.2-174.7 17.7 26.7 53.3 85 114 A F E -bd 17 127B 0 41,-1.9 43,-3.2 -2,-0.2 2,-0.4 -0.994 19.2-170.4-143.3 135.4 18.1 23.4 55.2 86 115 A V E -bd 18 128B 0 -69,-2.3 -67,-2.7 -2,-0.3 2,-0.4 -0.993 3.9-178.2-129.8 135.1 20.9 22.4 57.6 87 116 A C E -bd 19 129B 0 41,-2.5 43,-2.7 -2,-0.4 2,-0.5 -0.993 7.8-163.8-133.7 123.2 21.5 19.0 59.1 88 117 A V E -bd 20 130B 0 -69,-3.5 -67,-3.1 -2,-0.4 2,-0.5 -0.949 3.6-163.3-111.2 126.0 24.4 18.3 61.5 89 118 A L E +bd 21 131B 2 41,-3.0 43,-3.1 -2,-0.5 2,-0.5 -0.955 8.7 179.9-113.7 118.3 25.4 14.7 62.2 90 119 A L E +bd 22 132B 1 -69,-2.5 -67,-2.6 -2,-0.5 2,-0.3 -0.936 39.1 94.8-119.8 101.6 27.6 14.0 65.2 91 120 A S S S- 0 0 2 41,-2.1 43,-0.2 -2,-0.5 2,-0.2 -0.906 76.0 -64.0-164.7-174.2 28.4 10.3 65.5 92 121 A H + 0 0 8 -2,-0.3 7,-2.6 7,-0.2 2,-0.3 -0.538 62.3 168.8 -79.5 159.0 30.8 7.5 64.8 93 122 A G E -G 98 0C 5 151,-1.8 43,-0.3 5,-0.2 2,-0.3 -0.984 34.0-152.7-164.8 173.4 31.4 6.8 61.2 94 123 A E E > -G 97 0C 87 3,-1.4 3,-2.2 -2,-0.3 2,-0.2 -0.788 64.1 -50.4-138.3 177.2 33.2 5.2 58.2 95 124 A E T 3 S- 0 0 85 40,-0.3 40,-0.1 1,-0.3 3,-0.1 -0.419 130.0 -5.0 -61.1 118.4 33.5 6.4 54.6 96 125 A G T 3 S+ 0 0 30 -2,-0.2 11,-2.7 1,-0.2 12,-0.5 0.525 119.4 102.3 73.2 12.5 30.0 7.3 53.4 97 126 A I E < -GH 94 106C 44 -3,-2.2 -3,-1.4 9,-0.2 2,-0.4 -0.964 47.4-170.8-132.4 141.8 28.5 6.0 56.7 98 127 A I E -GH 93 105C 1 7,-2.6 7,-2.3 -2,-0.3 2,-0.4 -0.973 28.5-120.4-126.5 140.6 27.1 7.6 59.9 99 128 A F E - 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