==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-AUG-06 2J33 . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.FEENEY,C.POP,P.SWARTZ,C.MATTOS,A.C.CLARK . 238 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11170.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 176 73.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 8.0 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 . 28 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 22.7 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 . 0 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 0 182 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 176.3 13.5 47.3 37.8 2 30 A G - 0 0 61 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.064 360.0 -46.5 -78.3-174.3 17.2 47.6 37.3 3 31 A I - 0 0 167 1,-0.1 2,-0.4 0, 0.0 -1,-0.2 -0.275 61.5-154.1 -56.8 131.9 19.7 44.9 36.3 4 32 A S - 0 0 108 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.923 8.3-162.9-116.7 139.7 19.1 41.7 38.3 5 33 A L - 0 0 141 -2,-0.4 3,-0.2 1,-0.0 0, 0.0 -0.903 12.2-162.2-118.2 147.0 21.7 39.0 39.1 6 34 A D + 0 0 117 -2,-0.3 4,-0.1 1,-0.1 -2,-0.0 -0.272 52.8 119.5-121.3 45.9 21.0 35.5 40.3 7 35 A N + 0 0 90 221,-0.1 222,-3.1 2,-0.1 2,-0.3 0.587 69.5 49.9 -85.5 -13.7 24.4 34.6 41.7 8 36 A S B S-a 229 0A 55 220,-0.3 222,-0.2 -3,-0.2 2,-0.0 -0.957 90.0 -99.6-131.2 148.3 23.2 34.0 45.2 9 37 A Y - 0 0 9 220,-2.8 2,-0.8 -2,-0.3 222,-0.3 -0.335 41.1-108.8 -62.3 141.1 20.4 32.0 46.9 10 38 A K + 0 0 108 1,-0.2 3,-0.2 74,-0.1 -1,-0.1 -0.626 45.7 168.5 -72.2 108.6 17.3 33.8 47.9 11 39 A M + 0 0 8 -2,-0.8 -1,-0.2 1,-0.1 73,-0.2 0.156 51.4 88.5-110.9 18.6 17.6 33.8 51.7 12 40 A D + 0 0 79 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.003 52.3 131.1-106.2 28.2 14.9 36.3 52.5 13 41 A Y S S- 0 0 74 -3,-0.2 71,-0.2 2,-0.2 69,-0.1 -0.324 80.0 -94.2 -69.5 163.5 12.0 33.9 52.7 14 42 A P S S+ 0 0 109 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.832 112.6 31.1 -50.2 -34.6 9.8 34.2 55.8 15 43 A E E -b 83 0B 74 67,-2.4 69,-2.3 1,-0.1 -2,-0.2 -0.950 68.9-141.3-128.0 145.3 11.9 31.5 57.6 16 44 A M E - 0 0 17 38,-0.8 69,-2.3 -2,-0.3 2,-0.2 0.883 60.7-119.4 -68.4 -35.9 15.5 30.6 57.2 17 45 A G E -b 85 0B 1 37,-0.4 39,-2.9 67,-0.2 -1,-0.3 -0.717 37.8 -36.6 126.3-178.0 14.4 27.0 57.5 18 46 A L E -bc 86 56B 0 67,-0.5 69,-2.2 -2,-0.2 2,-0.4 -0.453 34.9-161.9 -82.2 150.5 14.9 24.0 59.7 19 47 A C E -bc 87 57B 0 37,-2.3 39,-2.6 67,-0.2 2,-0.6 -0.889 13.0-166.7-131.3 96.0 18.2 23.0 61.4 20 48 A I E -bc 88 58B 0 67,-2.9 69,-3.7 -2,-0.4 2,-0.6 -0.807 1.6-167.9 -89.5 118.4 17.9 19.3 62.4 21 49 A I E -bc 89 59B 0 37,-2.5 39,-3.2 -2,-0.6 2,-0.9 -0.926 5.3-165.6-110.7 111.0 20.7 18.2 64.8 22 50 A I E -bc 90 60B 3 67,-3.3 69,-2.7 -2,-0.6 2,-0.8 -0.853 9.0-173.1 -98.7 106.1 21.0 14.5 65.3 23 51 A N E -bc 91 61B 2 37,-3.4 39,-2.4 -2,-0.9 2,-0.7 -0.864 3.5-177.3-104.2 98.6 23.2 14.1 68.4 24 52 A N + 0 0 2 67,-2.6 3,-0.1 -2,-0.8 76,-0.1 -0.880 20.6 146.9-101.2 109.0 24.1 10.4 69.0 25 53 A K + 0 0 56 -2,-0.7 11,-2.3 1,-0.3 2,-0.5 0.807 60.4 46.6-104.8 -49.8 26.1 10.0 72.1 26 54 A N - 0 0 77 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.885 68.2-165.0-105.6 127.7 25.2 6.6 73.6 27 55 A F - 0 0 21 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.748 33.9 -87.8-110.0 154.8 25.0 3.5 71.4 28 56 A H >>> - 0 0 96 74,-2.7 3,-1.6 -2,-0.3 5,-0.6 -0.342 37.5-123.6 -59.4 137.8 23.4 0.1 72.1 29 57 A K G >45S+ 0 0 202 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.853 107.9 63.8 -51.4 -39.4 25.9 -2.2 73.8 30 58 A S G 345S+ 0 0 126 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.736 93.4 61.6 -60.9 -25.4 25.5 -4.8 71.0 31 59 A T G <45S- 0 0 42 -3,-1.6 -1,-0.3 71,-0.2 -2,-0.2 0.744 98.1-138.5 -72.4 -24.7 26.9 -2.4 68.4 32 60 A G T <<5 + 0 0 67 -3,-1.5 2,-0.4 -4,-0.5 -3,-0.1 0.652 52.6 144.0 74.6 15.1 30.2 -2.3 70.3 33 61 A M < - 0 0 47 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.3 -0.740 47.9-121.6 -92.8 136.1 30.4 1.5 69.7 34 62 A T - 0 0 88 -2,-0.4 2,-0.2 1,-0.1 59,-0.1 -0.207 31.6 -95.4 -70.9 159.6 31.9 3.8 72.4 35 63 A S - 0 0 51 -9,-0.1 2,-1.5 1,-0.1 -9,-0.2 -0.571 35.3-125.4 -74.5 137.6 30.0 6.7 73.9 36 64 A R > - 0 0 0 -11,-2.3 3,-2.1 -2,-0.2 4,-0.2 -0.534 29.2-160.4 -89.7 73.7 30.8 10.0 72.1 37 65 A S T 3 S+ 0 0 43 -2,-1.5 130,-0.1 1,-0.3 132,-0.1 -0.242 74.4 25.1 -54.2 131.0 32.0 12.1 75.1 38 66 A G T >> S+ 0 0 8 128,-0.1 4,-1.4 129,-0.1 3,-0.7 0.197 85.6 110.0 98.2 -15.0 31.9 15.8 74.2 39 67 A T H <> S+ 0 0 0 -3,-2.1 4,-2.8 1,-0.3 5,-0.2 0.771 72.6 61.6 -65.1 -25.0 29.2 15.5 71.6 40 68 A D H 3> S+ 0 0 74 -4,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.852 100.6 54.2 -68.0 -32.6 26.7 17.3 73.9 41 69 A V H <> S+ 0 0 63 -3,-0.7 4,-2.4 2,-0.2 -2,-0.2 0.933 110.5 47.1 -64.7 -43.4 29.1 20.3 73.8 42 70 A D H X S+ 0 0 0 -4,-1.4 4,-3.0 2,-0.2 5,-0.2 0.939 110.8 50.1 -61.6 -51.1 28.8 20.1 70.0 43 71 A A H X S+ 0 0 5 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.894 114.3 44.8 -56.2 -42.8 25.0 19.8 69.9 44 72 A A H X S+ 0 0 60 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.885 112.5 51.8 -69.5 -39.1 24.7 22.8 72.3 45 73 A N H X S+ 0 0 39 -4,-2.4 4,-2.5 -5,-0.2 -2,-0.2 0.944 113.1 44.9 -62.3 -46.9 27.2 24.8 70.3 46 74 A L H X S+ 0 0 0 -4,-3.0 4,-2.9 2,-0.2 5,-0.3 0.876 109.7 54.8 -64.5 -42.5 25.4 24.1 67.1 47 75 A R H X S+ 0 0 124 -4,-2.2 4,-1.6 -5,-0.2 -1,-0.2 0.944 113.5 42.0 -57.0 -49.0 21.9 24.9 68.6 48 76 A E H X S+ 0 0 76 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.910 114.6 51.0 -65.1 -45.2 23.1 28.3 69.7 49 77 A T H X S+ 0 0 3 -4,-2.5 4,-0.7 1,-0.2 3,-0.2 0.953 115.5 40.0 -59.1 -53.0 25.0 29.1 66.5 50 78 A F H <>S+ 0 0 1 -4,-2.9 5,-2.6 1,-0.2 -1,-0.2 0.751 108.9 62.1 -71.8 -21.6 22.1 28.3 64.2 51 79 A R H ><5S+ 0 0 130 -4,-1.6 3,-1.5 -5,-0.3 -1,-0.2 0.911 103.6 49.6 -66.9 -42.2 19.7 29.9 66.6 52 80 A N H 3<5S+ 0 0 74 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.697 105.8 57.0 -69.7 -18.2 21.5 33.2 66.0 53 81 A L T 3<5S- 0 0 22 -4,-0.7 -1,-0.3 -5,-0.1 -2,-0.2 0.385 120.5-113.1 -90.8 1.5 21.3 32.5 62.3 54 82 A K T < 5 + 0 0 155 -3,-1.5 -38,-0.8 1,-0.2 -37,-0.4 0.730 64.3 151.0 73.0 27.4 17.5 32.4 62.7 55 83 A Y < - 0 0 12 -5,-2.6 2,-1.3 -39,-0.2 -1,-0.2 -0.621 55.2-117.2 -87.8 149.1 17.1 28.7 61.9 56 84 A E E -c 18 0B 82 -39,-2.9 -37,-2.3 -2,-0.2 2,-0.3 -0.736 41.8-156.1 -84.9 93.1 14.3 26.6 63.5 57 85 A V E -c 19 0B 30 -2,-1.3 2,-0.5 -39,-0.2 -37,-0.2 -0.582 18.5-175.1 -80.4 134.1 16.5 24.2 65.4 58 86 A R E -c 20 0B 59 -39,-2.6 -37,-2.5 -2,-0.3 2,-0.5 -0.960 11.0-158.6-128.1 105.9 15.3 20.8 66.4 59 87 A N E -c 21 0B 39 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.794 9.6-173.7 -89.2 126.4 17.8 18.8 68.5 60 88 A K E -c 22 0B 74 -39,-3.2 -37,-3.4 -2,-0.5 2,-0.4 -0.958 7.3-155.5-119.3 138.0 17.3 15.0 68.6 61 89 A N E -c 23 0B 92 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.927 60.8 -8.1-120.1 142.2 19.3 12.8 70.8 62 90 A D S S- 0 0 63 -39,-2.4 2,-0.4 -2,-0.4 -1,-0.2 0.900 74.5-178.9 43.4 65.1 20.3 9.1 70.6 63 91 A L - 0 0 22 -3,-0.2 39,-1.9 1,-0.0 -1,-0.2 -0.761 22.3-129.4 -95.9 137.9 18.2 8.1 67.5 64 92 A T > - 0 0 23 -2,-0.4 4,-2.3 37,-0.3 5,-0.2 -0.268 33.4-100.7 -73.2 169.0 18.2 4.5 66.2 65 93 A R H > S+ 0 0 98 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.882 126.6 51.0 -60.0 -36.3 18.8 3.9 62.5 66 94 A E H > S+ 0 0 113 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.918 109.8 48.8 -67.1 -43.8 15.0 3.5 62.1 67 95 A E H > S+ 0 0 78 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.850 108.7 53.9 -65.2 -35.4 14.3 6.8 63.9 68 96 A I H X S+ 0 0 5 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.957 111.5 44.0 -63.9 -50.5 16.8 8.6 61.8 69 97 A V H X S+ 0 0 22 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.932 115.3 48.4 -60.5 -46.4 15.3 7.5 58.5 70 98 A E H X S+ 0 0 112 -4,-2.4 4,-2.8 2,-0.2 -1,-0.2 0.895 112.1 49.4 -60.6 -43.5 11.7 8.2 59.8 71 99 A L H X S+ 0 0 29 -4,-2.5 4,-3.0 2,-0.2 5,-0.2 0.954 113.7 45.1 -61.6 -50.8 12.7 11.6 61.0 72 100 A M H X S+ 0 0 0 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.877 113.9 50.1 -61.4 -40.2 14.4 12.6 57.7 73 101 A R H X S+ 0 0 92 -4,-2.7 4,-0.8 -5,-0.2 -2,-0.2 0.954 113.8 45.1 -62.5 -50.0 11.5 11.1 55.7 74 102 A D H >< S+ 0 0 84 -4,-2.8 3,-0.8 1,-0.2 4,-0.3 0.906 113.3 49.6 -60.5 -45.0 8.9 13.1 57.8 75 103 A V H >< S+ 0 0 1 -4,-3.0 3,-1.5 1,-0.2 -1,-0.2 0.913 108.9 52.8 -61.8 -41.5 11.0 16.3 57.7 76 104 A S H 3< S+ 0 0 10 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.648 105.4 56.2 -69.0 -16.5 11.3 15.9 53.9 77 105 A K T << S+ 0 0 154 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.423 87.9 102.0 -94.5 -1.5 7.5 15.6 53.6 78 106 A E S < S- 0 0 55 -3,-1.5 2,-0.9 -4,-0.3 44,-0.2 -0.321 86.8-100.1 -76.2 164.5 6.9 18.9 55.4 79 107 A D + 0 0 93 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.793 41.5 172.6 -90.5 106.7 6.0 22.1 53.5 80 108 A H > + 0 0 0 -2,-0.9 3,-2.1 1,-0.2 -1,-0.1 0.163 39.9 119.0 -98.5 17.5 9.2 24.1 53.2 81 109 A S T 3 S+ 0 0 61 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.836 80.1 41.1 -50.5 -41.3 7.6 26.7 50.8 82 110 A K T 3 S+ 0 0 93 -3,-0.3 -67,-2.4 -69,-0.1 2,-0.4 0.289 99.6 96.4 -92.4 9.7 8.2 29.6 53.2 83 111 A R E < -b 15 0B 29 -3,-2.1 -67,-0.2 39,-0.2 -66,-0.2 -0.845 60.8-153.8-106.4 137.2 11.7 28.3 54.2 84 112 A S E S- 0 0 0 -69,-2.3 2,-0.2 -2,-0.4 -67,-0.2 0.830 71.8 -18.7 -74.1 -35.4 14.9 29.6 52.5 85 113 A S E -b 17 0B 0 -69,-2.3 -67,-0.5 41,-0.2 2,-0.3 -0.830 58.7-115.3-154.6-170.3 17.0 26.5 53.1 86 114 A F E -bd 18 128B 0 41,-2.0 43,-3.3 -2,-0.2 2,-0.4 -0.989 19.3-170.3-145.9 134.0 17.5 23.3 55.0 87 115 A V E -bd 19 129B 0 -69,-2.2 -67,-2.9 -2,-0.3 2,-0.4 -0.989 4.1-179.4-128.6 133.0 20.3 22.2 57.4 88 116 A C E -bd 20 130B 0 41,-2.8 43,-2.6 -2,-0.4 2,-0.5 -0.993 8.1-164.7-132.0 122.8 20.9 18.8 58.9 89 117 A V E -bd 21 131B 0 -69,-3.7 -67,-3.3 -2,-0.4 2,-0.6 -0.945 2.8-163.5-111.2 126.3 23.7 18.1 61.3 90 118 A L E -bd 22 132B 4 41,-3.0 43,-2.9 -2,-0.5 2,-0.6 -0.939 8.5-179.9-114.2 117.3 24.8 14.6 62.0 91 119 A L E +bd 23 133B 0 -69,-2.7 -67,-2.6 -2,-0.6 2,-0.3 -0.940 40.1 90.4-117.1 106.9 27.0 13.9 65.1 92 120 A S S S- 0 0 2 41,-2.2 43,-0.3 -2,-0.6 2,-0.1 -0.954 77.1 -61.0-172.5-176.1 27.8 10.2 65.4 93 121 A H + 0 0 12 -2,-0.3 7,-2.7 7,-0.2 2,-0.3 -0.455 62.2 161.5 -76.7 163.4 30.2 7.4 64.6 94 122 A G E -G 99 0C 8 146,-1.3 43,-0.4 5,-0.2 2,-0.3 -0.995 34.2-146.0-173.6 171.7 30.7 6.6 60.9 95 123 A E E > -G 98 0C 101 3,-1.2 3,-2.6 -2,-0.3 42,-0.1 -0.798 63.6 -50.7-136.1 176.0 32.5 5.1 58.0 96 124 A E T 3 S- 0 0 86 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.363 130.9 -2.3 -57.6 119.4 32.9 6.4 54.4 97 125 A G T 3 S+ 0 0 31 1,-0.2 11,-2.6 -2,-0.1 12,-0.5 0.486 119.8 99.2 75.4 9.9 29.3 7.1 53.2 98 126 A I E < -GH 95 107C 35 -3,-2.6 -3,-1.2 9,-0.2 2,-0.4 -0.949 47.6-171.4-134.9 145.3 27.8 5.9 56.5 99 127 A I E -GH 94 106C 7 7,-2.3 7,-2.1 -2,-0.4 2,-0.4 -0.995 29.3-120.1-131.6 136.1 26.5 7.5 59.7 100 128 A F E - 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