==== 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 09-APR-06 2CJX . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.GANESAN,P.R.E.MITTL,S.JELAKOVIC,M.G.GRUTTER . 242 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11764.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 72.3 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 . 25 10.3 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 . 54 22.3 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 . 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 0 183 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-178.7 13.9 -5.4 58.4 2 30 A G - 0 0 60 1,-0.2 2,-0.0 0, 0.0 0, 0.0 -0.008 360.0 -49.8 -72.1-177.4 17.7 -5.6 58.6 3 31 A I - 0 0 160 1,-0.1 2,-0.5 2,-0.0 -1,-0.2 -0.306 54.5-159.0 -57.6 129.9 20.2 -2.9 59.6 4 32 A S + 0 0 88 -3,-0.1 -1,-0.1 1,-0.1 0, 0.0 -0.967 14.6 177.3-115.8 125.8 19.6 0.3 57.6 5 33 A L - 0 0 118 -2,-0.5 -1,-0.1 3,-0.0 -2,-0.0 0.771 19.2-153.8 -99.8 -31.5 22.5 2.8 57.4 6 34 A D + 0 0 109 1,-0.1 4,-0.1 2,-0.0 -2,-0.0 0.916 43.8 141.2 56.0 47.0 21.2 5.7 55.2 7 35 A N + 0 0 94 226,-0.1 227,-2.9 1,-0.1 2,-0.4 0.586 60.5 49.8 -93.4 -12.1 24.8 6.6 54.0 8 36 A S B S-a 234 0A 54 225,-0.3 227,-0.2 227,-0.0 -1,-0.1 -0.966 93.2 -99.3-129.7 145.5 23.7 7.3 50.4 9 37 A Y - 0 0 9 225,-2.6 2,-0.7 -2,-0.4 227,-0.3 -0.271 42.8-105.0 -59.5 144.1 20.9 9.5 49.0 10 38 A K + 0 0 102 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.617 47.5 167.8 -72.0 112.5 17.8 7.6 47.9 11 39 A M + 0 0 8 -2,-0.7 -1,-0.1 1,-0.1 73,-0.1 0.078 51.3 87.8-117.0 23.6 18.1 7.7 44.1 12 40 A D + 0 0 77 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.067 52.7 132.3-109.4 23.2 15.4 5.2 43.2 13 41 A Y S S- 0 0 77 -3,-0.2 71,-0.1 2,-0.2 69,-0.1 -0.246 79.4 -94.9 -64.7 165.0 12.5 7.6 43.0 14 42 A P S S+ 0 0 106 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.849 112.8 33.4 -51.4 -35.7 10.3 7.2 39.8 15 43 A E E -b 83 0B 75 67,-2.4 69,-2.4 1,-0.1 -2,-0.2 -0.941 67.9-144.1-124.8 145.1 12.4 10.0 38.2 16 44 A M E - 0 0 18 38,-0.8 69,-1.7 -2,-0.4 2,-0.2 0.869 60.0-119.7 -70.9 -35.6 16.1 10.9 38.5 17 45 A G E -b 85 0B 2 37,-0.4 39,-2.9 67,-0.2 -1,-0.3 -0.740 36.0 -39.2 127.4-175.5 15.1 14.5 38.2 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.3 -2,-0.2 2,-0.4 -0.557 32.8-162.4 -89.5 151.4 15.6 17.6 36.0 19 47 A C E -bc 87 57B 0 37,-2.2 39,-2.5 -2,-0.2 2,-0.6 -0.898 13.4-166.2-131.9 97.8 18.8 18.7 34.4 20 48 A I E -bc 88 58B 0 67,-2.8 69,-3.3 -2,-0.4 2,-0.6 -0.796 2.0-166.1 -90.1 120.8 18.4 22.3 33.4 21 49 A I E -bc 89 59B 0 37,-3.0 39,-3.1 -2,-0.6 2,-0.8 -0.936 5.8-165.2-111.8 116.6 21.2 23.5 31.1 22 50 A I E -bc 90 60B 2 67,-2.9 69,-2.6 -2,-0.6 2,-0.8 -0.890 9.4-173.6-102.8 108.9 21.5 27.2 30.5 23 51 A N E -bc 91 61B 2 37,-3.3 39,-2.2 -2,-0.8 2,-0.8 -0.845 3.1-177.3-108.1 95.1 23.7 27.7 27.4 24 52 A N + 0 0 1 67,-2.4 3,-0.1 -2,-0.8 76,-0.1 -0.838 21.9 144.8 -98.7 110.7 24.6 31.3 26.9 25 53 A K + 0 0 57 -2,-0.8 11,-2.0 1,-0.2 2,-0.5 0.771 60.1 51.0-109.3 -43.9 26.7 31.8 23.7 26 54 A N - 0 0 81 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.883 67.6-166.6-105.4 127.1 25.5 35.1 22.2 27 55 A F - 0 0 23 -2,-0.5 76,-0.2 6,-0.3 75,-0.1 -0.812 33.1 -89.6-113.5 152.4 25.4 38.3 24.4 28 56 A H >>> - 0 0 87 74,-2.6 3,-1.9 -2,-0.3 5,-0.6 -0.324 34.6-126.0 -58.2 135.4 23.9 41.7 23.8 29 57 A K G >45S+ 0 0 203 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.846 107.3 64.0 -48.9 -41.7 26.3 44.0 22.1 30 58 A S G 345S+ 0 0 111 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.708 94.0 60.3 -59.9 -23.5 25.8 46.6 24.9 31 59 A T G <45S- 0 0 44 -3,-1.9 -1,-0.3 71,-0.2 -2,-0.2 0.695 98.3-136.3 -79.1 -19.7 27.3 44.3 27.5 32 60 A G T <<5 + 0 0 67 -3,-1.5 2,-0.3 -4,-0.5 -3,-0.1 0.651 54.7 143.1 73.0 14.5 30.6 44.2 25.6 33 61 A M < - 0 0 45 -5,-0.6 -6,-0.3 69,-0.2 -1,-0.3 -0.709 47.5-123.5 -92.2 139.8 30.8 40.4 26.2 34 62 A T - 0 0 89 -2,-0.3 2,-0.2 1,-0.1 59,-0.1 -0.344 29.7 -96.4 -78.6 158.4 32.2 38.1 23.5 35 63 A S - 0 0 59 -9,-0.1 2,-1.4 1,-0.1 -9,-0.2 -0.522 35.0-126.5 -72.0 140.0 30.4 35.1 22.0 36 64 A R > - 0 0 0 -11,-2.0 3,-1.9 -2,-0.2 4,-0.2 -0.577 28.0-158.5 -93.3 75.5 31.4 31.9 23.7 37 65 A S T 3 S+ 0 0 47 -2,-1.4 137,-0.1 1,-0.3 135,-0.1 -0.236 74.0 26.1 -54.3 132.7 32.5 29.8 20.8 38 66 A G T >> S+ 0 0 12 134,-0.1 4,-1.3 135,-0.1 3,-0.6 0.287 83.3 112.9 96.8 -9.4 32.4 26.1 21.5 39 67 A T H <> S+ 0 0 0 -3,-1.9 4,-2.7 1,-0.2 5,-0.1 0.793 70.9 61.9 -67.9 -24.9 29.7 26.2 24.2 40 68 A D H 3> S+ 0 0 72 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.848 99.9 55.1 -68.5 -31.1 27.3 24.3 21.9 41 69 A V H <> S+ 0 0 66 -3,-0.6 4,-2.2 2,-0.2 -1,-0.2 0.931 110.3 46.2 -63.8 -44.3 29.7 21.4 22.0 42 70 A D H X S+ 0 0 0 -4,-1.3 4,-2.6 1,-0.2 -2,-0.2 0.921 111.5 51.4 -62.5 -46.4 29.5 21.5 25.8 43 71 A A H X S+ 0 0 7 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.897 112.1 45.5 -60.0 -42.9 25.7 21.8 25.8 44 72 A A H X S+ 0 0 58 -4,-2.4 4,-2.3 2,-0.2 5,-0.2 0.896 112.1 51.2 -68.2 -41.0 25.3 18.8 23.5 45 73 A N H X S+ 0 0 37 -4,-2.2 4,-2.5 -5,-0.2 -2,-0.2 0.919 113.1 46.0 -62.3 -44.1 27.8 16.7 25.4 46 74 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.916 109.7 53.9 -65.3 -44.2 25.9 17.5 28.7 47 75 A R H X S+ 0 0 120 -4,-2.3 4,-1.5 -5,-0.2 -2,-0.2 0.934 114.5 40.7 -56.6 -48.2 22.5 16.8 27.2 48 76 A E H X S+ 0 0 73 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.907 114.3 53.0 -67.9 -42.3 23.6 13.3 26.0 49 77 A T H X S+ 0 0 3 -4,-2.5 4,-0.6 -5,-0.2 -2,-0.2 0.942 115.2 38.5 -60.4 -49.9 25.5 12.6 29.2 50 78 A F H <>S+ 0 0 2 -4,-2.8 5,-2.7 1,-0.2 -1,-0.2 0.759 109.6 62.1 -75.2 -22.6 22.7 13.3 31.5 51 79 A R H ><5S+ 0 0 132 -4,-1.5 3,-1.7 -5,-0.3 -1,-0.2 0.928 103.7 50.2 -64.6 -43.1 20.1 11.8 29.2 52 80 A N H 3<5S+ 0 0 76 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.680 105.0 56.3 -69.2 -17.2 22.0 8.5 29.6 53 81 A L T 3<5S- 0 0 27 -4,-0.6 -1,-0.3 -3,-0.2 -2,-0.2 0.358 122.5-110.9 -92.5 3.3 21.8 9.0 33.4 54 82 A K T < 5 + 0 0 157 -3,-1.7 -38,-0.8 1,-0.2 -37,-0.4 0.741 65.7 149.5 74.5 28.6 18.0 9.2 33.0 55 83 A Y < - 0 0 11 -5,-2.7 2,-1.3 -39,-0.2 -1,-0.2 -0.642 56.1-115.9 -89.5 150.5 17.6 12.9 33.8 56 84 A E E -c 18 0B 80 -39,-2.9 -37,-2.2 -2,-0.2 2,-0.4 -0.749 41.6-154.7 -84.4 97.3 14.9 15.0 32.2 57 85 A V E -c 19 0B 25 -2,-1.3 2,-0.5 -39,-0.2 -37,-0.2 -0.627 18.0-176.9 -84.0 131.0 17.1 17.4 30.3 58 86 A R E -c 20 0B 62 -39,-2.5 -37,-3.0 -2,-0.4 2,-0.5 -0.984 9.9-159.0-126.7 116.4 15.9 20.8 29.4 59 87 A N E -c 21 0B 41 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.839 7.8-173.4 -99.5 131.3 18.3 23.0 27.3 60 88 A K E -c 22 0B 85 -39,-3.1 -37,-3.3 -2,-0.5 2,-0.4 -0.989 9.7-153.6-124.2 131.4 17.8 26.8 27.3 61 89 A N E -c 23 0B 95 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.869 60.9 -9.5-113.0 141.5 19.8 29.0 25.0 62 90 A D S S- 0 0 54 -39,-2.2 2,-0.4 -2,-0.4 -1,-0.2 0.911 75.4-177.0 44.5 66.3 20.9 32.7 25.3 63 91 A L - 0 0 18 -3,-0.2 39,-2.1 1,-0.1 40,-0.2 -0.736 22.0-128.7 -95.7 140.1 18.8 33.7 28.3 64 92 A T > - 0 0 25 -2,-0.4 4,-2.2 37,-0.3 5,-0.2 -0.284 34.8-101.1 -74.2 168.8 18.7 37.2 29.7 65 93 A R H > S+ 0 0 98 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.891 126.5 52.2 -59.3 -37.8 19.3 37.8 33.4 66 94 A E H > S+ 0 0 107 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.909 108.9 48.3 -64.6 -43.4 15.5 38.1 33.8 67 95 A E H > S+ 0 0 80 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.844 108.9 54.3 -67.2 -34.0 14.8 34.9 32.0 68 96 A I H X S+ 0 0 1 -4,-2.2 4,-2.5 2,-0.2 5,-0.2 0.953 111.9 43.5 -63.9 -49.0 17.4 33.0 34.1 69 97 A V H X S+ 0 0 13 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.903 115.2 49.3 -63.1 -42.0 15.7 34.2 37.3 70 98 A E H X S+ 0 0 110 -4,-2.4 4,-2.8 2,-0.2 5,-0.2 0.924 111.7 49.0 -63.0 -45.8 12.2 33.5 35.9 71 99 A L H X S+ 0 0 26 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.934 113.4 45.9 -59.7 -49.0 13.3 30.0 34.8 72 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.894 113.1 49.8 -63.1 -42.3 14.9 29.1 38.1 73 101 A R H X S+ 0 0 85 -4,-2.5 4,-0.9 -5,-0.2 -2,-0.2 0.959 113.4 46.3 -61.1 -50.4 11.9 30.4 40.1 74 102 A D H >< S+ 0 0 84 -4,-2.8 3,-0.6 1,-0.2 -2,-0.2 0.901 113.0 49.3 -58.5 -44.8 9.4 28.5 37.9 75 103 A V H >< S+ 0 0 1 -4,-2.7 3,-1.6 1,-0.2 -1,-0.2 0.903 108.1 53.3 -63.3 -41.4 11.5 25.3 38.2 76 104 A S H 3< S+ 0 0 10 -4,-2.4 -1,-0.2 1,-0.3 46,-0.2 0.694 105.2 57.4 -67.2 -18.0 11.8 25.6 41.9 77 105 A K T << S+ 0 0 151 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.399 85.8 101.5 -93.6 1.7 8.0 25.8 42.1 78 106 A E S < S- 0 0 53 -3,-1.6 2,-0.9 -4,-0.2 44,-0.2 -0.384 87.2-100.6 -79.2 164.3 7.4 22.5 40.3 79 107 A D + 0 0 117 1,-0.1 3,-0.3 -2,-0.1 -2,-0.1 -0.793 41.4 174.1 -89.7 105.4 6.5 19.4 42.3 80 108 A H > + 0 0 0 -2,-0.9 3,-2.3 1,-0.2 -1,-0.1 0.200 40.5 118.8 -95.3 14.3 9.8 17.4 42.6 81 109 A S T 3 S+ 0 0 62 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.848 78.4 41.6 -48.2 -44.7 8.2 14.8 44.9 82 110 A K T 3 S+ 0 0 139 -3,-0.3 -67,-2.4 -69,-0.1 2,-0.4 0.276 99.8 95.9 -90.6 13.0 8.8 11.9 42.5 83 111 A R E < -b 15 0B 26 -3,-2.3 -67,-0.2 39,-0.2 -66,-0.2 -0.860 61.6-153.2-108.1 137.8 12.3 13.1 41.6 84 112 A S E S- 0 0 0 -69,-2.4 2,-0.3 -2,-0.4 -67,-0.2 0.794 72.3 -17.5 -76.2 -30.5 15.5 11.9 43.3 85 113 A S E -b 17 0B 0 -69,-1.7 -67,-0.6 -70,-0.2 2,-0.3 -0.888 58.0-116.4-158.8-174.2 17.5 15.0 42.7 86 114 A F E -bd 18 128B 0 41,-1.9 43,-3.1 -2,-0.3 2,-0.4 -0.998 20.2-170.8-141.8 136.4 18.0 18.3 40.8 87 115 A V E -bd 19 129B 0 -69,-2.3 -67,-2.8 -2,-0.3 2,-0.4 -0.993 4.6-179.9-131.6 134.8 20.8 19.4 38.4 88 116 A C E -bd 20 130B 0 41,-2.6 43,-2.7 -2,-0.4 2,-0.5 -0.997 8.1-164.3-133.3 127.6 21.4 22.8 36.9 89 117 A V E -bd 21 131B 0 -69,-3.3 -67,-2.9 -2,-0.4 2,-0.5 -0.958 3.9-162.1-115.1 129.3 24.3 23.5 34.5 90 118 A L E +bd 22 132B 2 41,-3.0 43,-2.9 -2,-0.5 2,-0.6 -0.951 9.4 179.5-115.2 120.0 25.4 27.0 33.8 91 119 A L E +bd 23 133B 1 -69,-2.6 -67,-2.4 -2,-0.5 2,-0.3 -0.948 39.5 91.7-119.9 107.8 27.6 27.8 30.8 92 120 A S S S- 0 0 2 41,-2.0 43,-0.3 -2,-0.6 2,-0.1 -0.962 77.2 -59.7-172.0-175.4 28.4 31.5 30.5 93 121 A H + 0 0 13 -2,-0.3 7,-2.5 7,-0.2 2,-0.3 -0.480 63.7 161.7 -76.7 159.2 30.7 34.4 31.2 94 122 A G E -G 99 0C 3 150,-1.5 43,-0.3 5,-0.2 2,-0.3 -0.991 33.3-153.3-168.7 173.9 31.2 35.0 34.9 95 123 A E E > -G 98 0C 81 3,-1.4 3,-2.7 -2,-0.3 42,-0.1 -0.854 63.8 -44.9-145.2 174.7 33.2 36.4 37.9 96 124 A E T 3 S- 0 0 82 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.276 130.0 -6.3 -52.7 119.0 33.4 35.3 41.5 97 125 A G T 3 S+ 0 0 31 1,-0.2 11,-2.6 10,-0.1 12,-0.5 0.495 118.7 99.6 74.2 7.0 29.9 34.5 42.6 98 126 A I E < -GH 95 107C 46 -3,-2.7 -3,-1.4 9,-0.2 2,-0.4 -0.953 47.9-169.7-131.2 144.9 28.3 35.7 39.4 99 127 A I E -GH 94 106C 2 7,-2.6 7,-2.4 -2,-0.4 2,-0.4 -0.982 28.3-121.4-127.5 139.8 27.0 34.2 36.2 100 128 A F E - 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