==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-AUG-09 3ITN . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.WALTERS,C.POP,F.L.SCOTT,M.DRAG,P.D.SWARTZ,C.MATTOS,G.S.SAL . 244 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12083.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 13.9 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 . 25 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 22.5 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 0 179 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 160.8 14.2 48.3 37.6 2 30 A G - 0 0 71 1,-0.2 2,-0.1 0, 0.0 0, 0.0 0.116 360.0 -54.3 -64.2-175.1 18.0 48.6 37.4 3 31 A I - 0 0 171 1,-0.0 2,-0.3 0, 0.0 -1,-0.2 -0.415 59.1-159.1 -66.4 134.2 20.5 45.9 36.4 4 32 A S - 0 0 103 -2,-0.1 2,-0.3 -3,-0.1 -1,-0.0 -0.890 8.2-163.3-118.9 149.1 20.2 42.7 38.5 5 33 A L - 0 0 135 -2,-0.3 3,-0.2 3,-0.0 2,-0.1 -0.931 10.1-158.0-127.9 151.7 22.6 39.9 39.2 6 34 A D + 0 0 100 -2,-0.3 4,-0.1 1,-0.1 3,-0.0 -0.513 47.0 125.7-130.0 65.2 21.9 36.4 40.6 7 35 A N + 0 0 99 -2,-0.1 228,-3.0 227,-0.1 2,-0.3 0.551 66.7 52.7 -97.5 -11.9 25.3 35.2 42.0 8 36 A S B S-a 235 0A 48 226,-0.3 228,-0.2 -3,-0.2 3,-0.1 -0.951 88.9 -98.6-130.4 150.0 24.1 34.3 45.5 9 37 A Y - 0 0 7 226,-2.6 2,-0.7 -2,-0.3 228,-0.3 -0.263 43.3-105.5 -60.6 146.0 21.3 32.3 47.0 10 38 A K + 0 0 105 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.655 47.0 167.4 -74.6 113.7 18.1 34.1 48.1 11 39 A M + 0 0 9 -2,-0.7 -1,-0.1 1,-0.1 73,-0.1 0.095 51.8 88.0-117.9 22.0 18.5 34.1 51.9 12 40 A D + 0 0 77 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.022 53.0 131.7-108.4 25.6 15.8 36.6 52.7 13 41 A Y S S- 0 0 74 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.268 79.9 -93.5 -67.0 167.0 12.9 34.1 52.9 14 42 A P S S+ 0 0 101 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.852 112.5 30.9 -51.7 -36.5 10.7 34.5 56.0 15 43 A E E -b 83 0B 73 67,-2.2 69,-2.4 1,-0.1 -2,-0.2 -0.951 69.1-140.4-126.7 143.6 12.8 31.9 57.8 16 44 A M E - 0 0 20 38,-0.8 69,-1.8 -2,-0.3 2,-0.2 0.879 61.1-118.6 -66.7 -35.4 16.5 30.9 57.5 17 45 A G E -b 85 0B 2 37,-0.4 39,-2.8 67,-0.2 -1,-0.2 -0.723 36.2 -40.8 126.7-177.5 15.4 27.3 57.8 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.2 -2,-0.2 2,-0.5 -0.567 34.9-160.4 -88.0 149.7 15.8 24.2 60.0 19 47 A C E -bc 87 57B 0 37,-2.5 39,-2.7 -2,-0.2 2,-0.6 -0.938 11.8-164.9-128.5 103.0 19.1 23.1 61.6 20 48 A I E -bc 88 58B 1 67,-2.7 69,-3.5 -2,-0.5 2,-0.6 -0.823 2.9-168.3 -93.1 122.9 18.8 19.5 62.6 21 49 A I E -bc 89 59B 0 37,-2.8 39,-3.0 -2,-0.6 2,-0.7 -0.945 3.7-167.1-115.3 113.6 21.6 18.4 65.0 22 50 A I E -bc 90 60B 2 67,-2.9 69,-2.7 -2,-0.6 2,-0.7 -0.895 7.2-173.3-103.6 112.8 22.0 14.7 65.6 23 51 A N E -bc 91 61B 1 37,-3.2 39,-2.4 -2,-0.7 2,-0.7 -0.882 3.9-175.2-111.1 100.1 24.2 14.0 68.6 24 52 A N + 0 0 1 67,-2.6 3,-0.1 -2,-0.7 76,-0.1 -0.862 23.0 145.2-100.9 112.7 25.1 10.4 69.2 25 53 A K + 0 0 61 -2,-0.7 11,-1.5 1,-0.2 2,-0.5 0.779 60.1 51.3-108.8 -48.8 27.1 9.9 72.4 26 54 A N - 0 0 73 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.834 67.4-166.5-100.7 129.8 26.0 6.6 73.8 27 55 A F - 0 0 21 -2,-0.5 76,-0.2 6,-0.3 75,-0.1 -0.872 34.1 -91.8-117.2 148.5 26.0 3.5 71.7 28 56 A H >>> - 0 0 98 74,-2.4 3,-2.6 -2,-0.3 4,-0.5 -0.337 36.7-126.8 -56.7 128.4 24.4 0.1 72.2 29 57 A K G >45S+ 0 0 200 1,-0.3 3,-2.0 2,-0.2 -1,-0.1 0.849 106.4 64.7 -45.5 -42.8 27.0 -2.1 73.9 30 58 A S G 345S+ 0 0 126 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.711 92.0 63.5 -58.2 -21.5 26.5 -4.8 71.3 31 59 A T G <45S- 0 0 40 -3,-2.6 -1,-0.3 71,-0.2 -2,-0.2 0.738 99.9-137.0 -74.8 -21.6 27.9 -2.4 68.6 32 60 A G T <<5 + 0 0 68 -3,-2.0 2,-0.4 -4,-0.5 -3,-0.1 0.803 55.5 139.2 69.4 28.1 31.2 -2.4 70.4 33 61 A M < - 0 0 59 -5,-0.5 -6,-0.3 69,-0.1 -1,-0.3 -0.899 49.4-125.4-108.0 134.5 31.5 1.4 69.9 34 62 A T - 0 0 94 -2,-0.4 2,-0.1 1,-0.1 59,-0.1 -0.273 30.9 -96.6 -73.5 160.1 32.8 3.7 72.6 35 63 A S - 0 0 55 1,-0.1 2,-1.0 -9,-0.1 -9,-0.2 -0.430 33.8-121.9 -73.2 152.7 30.9 6.8 73.9 36 64 A R > - 0 0 0 -11,-1.5 3,-2.1 -2,-0.1 4,-0.2 -0.624 28.9-159.9-101.1 75.5 31.9 10.1 72.3 37 65 A S T 3 S+ 0 0 56 -2,-1.0 136,-0.1 1,-0.3 207,-0.1 -0.229 75.7 26.8 -53.9 136.7 33.0 12.2 75.3 38 66 A G T >> S+ 0 0 14 134,-0.2 4,-1.3 135,-0.1 3,-0.6 0.229 85.5 110.8 93.4 -12.8 32.9 15.9 74.5 39 67 A T H <> S+ 0 0 0 -3,-2.1 4,-2.5 1,-0.2 5,-0.1 0.796 70.7 61.7 -66.9 -26.0 30.2 15.6 71.9 40 68 A D H 3> S+ 0 0 71 -4,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.864 99.9 54.6 -66.9 -34.0 27.7 17.4 74.1 41 69 A V H <> S+ 0 0 66 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.925 109.5 48.4 -63.3 -41.8 30.0 20.5 74.1 42 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.7 1,-0.2 5,-0.2 0.930 110.6 50.5 -61.6 -47.1 29.8 20.3 70.2 43 71 A A H X S+ 0 0 6 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.887 113.5 44.0 -61.2 -40.2 26.0 20.0 70.3 44 72 A A H X S+ 0 0 62 -4,-2.3 4,-2.2 2,-0.2 -1,-0.2 0.876 112.9 52.0 -72.5 -37.9 25.5 23.0 72.6 45 73 A N H X S+ 0 0 57 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.928 112.8 45.4 -63.0 -45.8 28.0 25.1 70.7 46 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.891 110.0 54.3 -65.7 -40.8 26.2 24.3 67.4 47 75 A R H X S+ 0 0 121 -4,-2.0 4,-1.7 -5,-0.2 -2,-0.2 0.946 113.8 41.4 -58.6 -48.6 22.8 25.0 68.9 48 76 A E H X S+ 0 0 87 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.910 114.4 52.2 -66.1 -43.9 23.9 28.5 70.0 49 77 A T H X S+ 0 0 12 -4,-2.5 4,-0.7 1,-0.2 -2,-0.2 0.925 114.9 39.5 -60.9 -48.2 25.8 29.3 66.9 50 78 A F H <>S+ 0 0 2 -4,-2.7 5,-2.5 2,-0.2 -1,-0.2 0.791 109.8 60.7 -75.5 -24.5 23.0 28.5 64.5 51 79 A R H ><5S+ 0 0 137 -4,-1.7 3,-1.7 -5,-0.3 -1,-0.2 0.923 103.9 51.8 -64.2 -41.8 20.4 30.0 66.8 52 80 A N H 3<5S+ 0 0 81 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.752 104.5 55.8 -65.8 -23.7 22.4 33.3 66.4 53 81 A L T 3<5S- 0 0 25 -4,-0.7 -1,-0.3 -5,-0.1 -2,-0.2 0.368 123.0-108.9 -88.4 4.7 22.1 32.9 62.6 54 82 A K T < 5 + 0 0 162 -3,-1.7 -38,-0.8 1,-0.2 -37,-0.4 0.756 67.3 149.4 74.4 29.5 18.4 32.7 63.0 55 83 A Y < - 0 0 11 -5,-2.5 2,-1.1 -39,-0.2 -1,-0.2 -0.667 55.2-117.6 -92.0 149.8 17.9 29.0 62.3 56 84 A E E -c 18 0B 78 -39,-2.8 -37,-2.5 -2,-0.3 2,-0.4 -0.762 41.1-154.8 -85.4 100.3 15.2 26.9 63.8 57 85 A V E -c 19 0B 26 -2,-1.1 2,-0.5 -39,-0.2 -37,-0.2 -0.647 18.9-177.0 -86.7 132.3 17.4 24.4 65.7 58 86 A R E -c 20 0B 74 -39,-2.7 -37,-2.8 -2,-0.4 2,-0.4 -0.979 10.0-160.6-127.5 115.9 16.2 20.9 66.6 59 87 A N E -c 21 0B 42 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.830 7.7-174.6 -98.7 134.8 18.6 18.8 68.7 60 88 A K E -c 22 0B 91 -39,-3.0 -37,-3.2 -2,-0.4 2,-0.4 -0.995 8.4-155.3-128.9 135.7 18.2 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 -0.888 61.1 -6.2-117.1 144.7 20.3 12.8 71.0 62 90 A D S S- 0 0 55 -39,-2.4 2,-0.4 -2,-0.4 -1,-0.2 0.898 75.0-179.8 42.6 65.4 21.3 9.1 70.8 63 91 A L - 0 0 9 -3,-0.2 39,-2.0 1,-0.1 -1,-0.2 -0.765 22.9-127.8 -97.3 138.3 19.2 8.1 67.7 64 92 A T > - 0 0 24 -2,-0.4 4,-2.3 37,-0.3 5,-0.2 -0.250 33.0-100.7 -72.7 167.3 19.1 4.6 66.3 65 93 A R H > S+ 0 0 92 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.898 126.8 49.8 -54.7 -42.6 19.8 3.9 62.7 66 94 A E H > S+ 0 0 102 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.889 110.0 50.0 -64.8 -40.7 16.0 3.5 62.2 67 95 A E H > S+ 0 0 96 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.849 107.1 54.2 -68.1 -34.6 15.3 6.8 64.0 68 96 A I H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.953 110.6 46.2 -64.2 -48.1 17.8 8.7 62.0 69 97 A V H X S+ 0 0 27 -4,-1.8 4,-2.8 1,-0.2 -2,-0.2 0.929 113.9 47.2 -60.6 -46.4 16.2 7.6 58.7 70 98 A E H X S+ 0 0 87 -4,-2.2 4,-2.8 2,-0.2 -1,-0.2 0.875 111.7 51.4 -65.2 -36.7 12.7 8.3 59.9 71 99 A L H X S+ 0 0 36 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.954 113.1 44.3 -63.5 -49.4 13.7 11.8 61.2 72 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.904 113.6 51.4 -61.6 -42.6 15.3 12.7 57.9 73 101 A R H X S+ 0 0 89 -4,-2.8 4,-1.0 -5,-0.2 -2,-0.2 0.961 112.8 44.8 -59.2 -52.8 12.3 11.3 55.9 74 102 A D H >< S+ 0 0 94 -4,-2.8 3,-0.5 1,-0.2 4,-0.3 0.888 112.4 51.4 -60.4 -41.8 9.8 13.3 58.0 75 103 A V H >< S+ 0 0 1 -4,-2.7 3,-1.5 1,-0.2 -1,-0.2 0.909 107.5 53.0 -63.0 -40.9 11.9 16.5 57.8 76 104 A S H 3< S+ 0 0 10 -4,-2.4 -1,-0.2 1,-0.3 46,-0.2 0.716 105.6 55.7 -67.7 -19.6 12.1 16.2 54.0 77 105 A K T << S+ 0 0 162 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.437 87.0 102.1 -92.5 0.2 8.4 15.9 53.8 78 106 A E S < S- 0 0 54 -3,-1.5 2,-0.8 -4,-0.3 44,-0.2 -0.332 86.9-100.8 -76.3 164.5 7.8 19.2 55.7 79 107 A D + 0 0 113 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.813 42.4 171.7 -92.1 108.9 6.9 22.3 53.8 80 108 A H > + 0 0 0 -2,-0.8 3,-2.5 1,-0.2 -1,-0.1 0.194 39.8 118.7-100.3 13.4 10.0 24.3 53.4 81 109 A S T 3 S+ 0 0 63 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.833 79.6 43.2 -48.0 -39.8 8.5 26.9 51.0 82 110 A K T 3 S+ 0 0 130 -3,-0.3 -67,-2.2 -69,-0.1 2,-0.4 0.280 99.2 93.5 -92.6 9.4 9.1 29.7 53.5 83 111 A R E < -b 15 0B 28 -3,-2.5 -67,-0.2 39,-0.2 -66,-0.2 -0.848 62.2-151.3-108.5 141.3 12.6 28.6 54.4 84 112 A S E S- 0 0 0 -69,-2.4 2,-0.2 -2,-0.4 -67,-0.2 0.816 72.5 -17.3 -77.1 -32.7 15.8 29.8 52.8 85 113 A S E -b 17 0B 0 -69,-1.8 -67,-0.6 -70,-0.2 2,-0.3 -0.859 57.6-117.3-156.3-173.0 17.9 26.7 53.4 86 114 A F E -bd 18 128B 0 41,-1.9 43,-3.3 -2,-0.2 2,-0.4 -0.991 20.4-172.1-144.6 135.3 18.4 23.5 55.2 87 115 A V E -bd 19 129B 0 -69,-2.2 -67,-2.7 -2,-0.3 2,-0.4 -0.987 3.8-179.2-130.7 138.3 21.2 22.4 57.6 88 116 A C E -bd 20 130B 0 41,-2.6 43,-3.0 -2,-0.4 2,-0.5 -0.992 7.7-164.2-137.9 127.2 21.8 19.0 59.1 89 117 A V E -bd 21 131B 0 -69,-3.5 -67,-2.9 -2,-0.4 2,-0.5 -0.956 3.5-162.9-116.0 129.4 24.7 18.3 61.5 90 118 A L E -bd 22 132B 1 41,-2.9 43,-2.9 -2,-0.5 2,-0.5 -0.957 8.3-179.1-116.5 123.6 25.8 14.8 62.2 91 119 A L E +bd 23 133B 1 -69,-2.7 -67,-2.6 -2,-0.5 2,-0.3 -0.963 40.0 90.0-121.2 110.1 27.9 14.0 65.3 92 120 A S S S- 0 0 2 41,-2.1 43,-0.3 -2,-0.5 2,-0.1 -0.970 77.2 -61.9-175.5-175.2 28.8 10.3 65.6 93 121 A H + 0 0 10 -2,-0.3 7,-2.4 7,-0.2 2,-0.3 -0.462 64.0 148.1 -80.3 163.4 31.2 7.5 64.8 94 122 A G E -G 99 0C 10 152,-1.4 43,-0.3 5,-0.2 2,-0.3 -0.981 34.6-144.6-174.4 178.9 31.5 6.7 61.1 95 123 A E E > -G 98 0C 88 3,-1.3 3,-2.8 -2,-0.3 42,-0.1 -0.871 63.3 -36.3-146.2-175.4 33.6 5.6 58.1 96 124 A E T 3 S- 0 0 89 1,-0.3 40,-0.1 40,-0.3 3,-0.1 -0.250 131.5 -8.7 -53.5 121.0 33.7 6.6 54.5 97 125 A G T 3 S+ 0 0 30 1,-0.2 11,-2.6 10,-0.1 12,-0.5 0.540 118.1 104.0 69.1 10.6 30.2 7.4 53.4 98 126 A I E < -GH 95 107C 31 -3,-2.8 -3,-1.3 9,-0.2 2,-0.4 -0.962 47.4-169.4-130.2 137.4 28.7 6.1 56.6 99 127 A I E -GH 94 106C 3 7,-2.8 7,-2.6 -2,-0.4 2,-0.5 -0.967 27.5-123.8-118.1 143.4 27.3 7.6 59.8 100 128 A F E - 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