==== 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 APOPTOSIS 09-MAR-09 3GJR . COMPND 2 MOLECULE: CASPASE-3 SUBUNIT P17; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.FANG,G.FU,J.AGNISWAMY,R.W.HARRISON,I.T.WEBER . 466 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18730.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 343 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 9.4 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 54 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 110 23.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 2 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 2 4 0 2 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 . 4 4 1 4 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 . 2 2 0 0 0 0 0 0 0 0 1 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 34 A D 0 0 138 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 59.5 -7.9 -6.5 20.5 2 35 A N + 0 0 56 226,-0.1 227,-3.1 1,-0.1 2,-0.4 0.479 360.0 56.9 -94.8 -5.0 -6.8 -2.9 21.5 3 36 A S B S-a 229 0A 50 225,-0.2 227,-0.2 227,-0.0 -1,-0.1 -0.991 90.0-108.7-131.5 137.5 -5.2 -4.1 24.7 4 37 A Y - 0 0 13 225,-2.1 2,-0.7 -2,-0.4 227,-0.2 -0.238 41.4-103.9 -58.2 146.1 -2.6 -6.7 25.4 5 38 A K + 0 0 102 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.645 48.9 164.5 -74.9 113.6 -3.8 -9.9 27.0 6 39 A M + 0 0 11 -2,-0.7 -1,-0.1 227,-0.1 73,-0.1 0.124 49.6 93.0-117.5 17.7 -2.7 -9.6 30.7 7 40 A D + 0 0 80 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.030 53.5 128.4-101.4 27.7 -4.9 -12.4 32.1 8 41 A Y S S- 0 0 76 2,-0.2 71,-0.1 -3,-0.2 70,-0.1 -0.302 80.4 -97.2 -72.8 165.5 -2.2 -15.1 31.8 9 42 A P S S+ 0 0 96 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.849 110.5 33.9 -53.9 -34.2 -1.5 -17.2 34.9 10 43 A E E -b 78 0B 71 67,-2.3 69,-2.9 1,-0.1 -2,-0.2 -0.944 66.5-144.0-126.5 145.3 1.5 -14.9 35.6 11 44 A M E - 0 0 23 38,-0.7 69,-1.6 -2,-0.3 2,-0.2 0.854 60.6-117.6 -70.9 -34.4 2.2 -11.2 35.1 12 45 A G E -b 80 0B 3 37,-0.4 39,-2.8 67,-0.2 -1,-0.2 -0.693 34.2 -45.0 126.2-179.0 5.8 -12.0 34.2 13 46 A L E -bc 81 51B 0 67,-0.6 69,-1.7 -2,-0.2 2,-0.3 -0.489 32.7-160.3 -86.5 158.5 9.4 -11.4 35.3 14 47 A C E -bc 82 52B 0 37,-1.9 39,-2.1 67,-0.2 2,-0.6 -0.791 12.3-165.1-140.1 89.5 10.9 -8.1 36.4 15 48 A I E -bc 83 53B 0 67,-2.7 69,-3.3 -2,-0.3 2,-0.6 -0.695 3.1-167.9 -81.9 119.2 14.7 -8.3 36.2 16 49 A I E -bc 84 54B 0 37,-2.7 39,-2.9 -2,-0.6 2,-0.7 -0.939 5.5-165.9-112.8 115.5 16.4 -5.5 38.0 17 50 A I E -bc 85 55B 3 67,-2.7 69,-2.6 -2,-0.6 2,-0.7 -0.891 9.0-171.7-100.3 112.8 20.1 -5.0 37.4 18 51 A N E -bc 86 56B 1 37,-3.4 39,-2.2 -2,-0.7 2,-0.7 -0.815 4.6-175.8-113.2 94.4 21.5 -2.7 40.1 19 52 A N + 0 0 1 67,-2.4 3,-0.1 -2,-0.7 12,-0.1 -0.788 19.8 150.1 -92.4 112.6 25.1 -1.6 39.5 20 53 A K + 0 0 59 -2,-0.7 11,-1.8 1,-0.2 2,-0.5 0.775 60.6 47.7-108.1 -40.7 26.4 0.5 42.4 21 54 A N - 0 0 80 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.924 67.2-165.4-113.4 122.3 30.2 -0.1 42.5 22 55 A F - 0 0 20 -2,-0.5 76,-0.2 6,-0.5 75,-0.1 -0.778 34.2 -87.7-108.0 147.2 32.3 -0.0 39.4 23 56 A H >>> - 0 0 109 74,-2.8 3,-1.3 -2,-0.3 4,-0.6 -0.161 36.7-121.3 -49.2 137.0 35.8 -1.3 38.8 24 57 A K G >45S+ 0 0 183 1,-0.3 3,-1.2 2,-0.2 -1,-0.1 0.836 110.7 62.8 -49.4 -40.7 38.5 1.3 39.7 25 58 A S G 345S+ 0 0 92 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.845 94.1 61.2 -56.7 -37.2 39.8 1.2 36.2 26 59 A T G <45S- 0 0 37 -3,-1.3 -1,-0.3 71,-0.2 -2,-0.2 0.754 96.2-140.7 -64.0 -26.0 36.5 2.5 34.7 27 60 A G T <<5 + 0 0 68 -3,-1.2 2,-0.5 -4,-0.6 -3,-0.1 0.865 49.7 143.7 66.9 35.7 36.9 5.7 36.7 28 61 A M < - 0 0 38 -5,-0.5 -6,-0.5 -6,-0.1 -1,-0.2 -0.941 49.0-126.1-114.8 121.1 33.1 5.9 37.5 29 62 A T - 0 0 107 -2,-0.5 -5,-0.0 1,-0.1 0, 0.0 -0.220 40.3 -88.9 -59.3 148.3 32.0 7.1 40.9 30 63 A S - 0 0 61 1,-0.1 2,-1.9 -8,-0.1 -9,-0.2 -0.306 35.1-120.5 -60.2 141.5 29.7 4.9 42.9 31 64 A R > - 0 0 5 -11,-1.8 3,-2.1 -3,-0.1 4,-0.2 -0.441 37.8-167.2 -83.8 64.7 26.0 5.4 42.1 32 65 A S T 3 S+ 0 0 59 -2,-1.9 137,-0.1 1,-0.3 135,-0.1 -0.271 71.3 32.9 -56.6 135.2 25.0 6.3 45.7 33 66 A G T 3> S+ 0 0 12 134,-0.1 4,-1.0 133,-0.1 3,-0.5 0.226 84.5 111.8 100.8 -11.0 21.3 6.3 46.2 34 67 A T H <> + 0 0 0 -3,-2.1 4,-2.2 1,-0.2 5,-0.1 0.785 68.4 61.3 -67.4 -25.5 20.8 3.4 43.7 35 68 A D H > S+ 0 0 70 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.860 98.2 57.7 -68.4 -34.4 19.8 1.0 46.5 36 69 A V H > S+ 0 0 64 -3,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.896 108.3 47.4 -60.7 -38.9 16.8 3.2 47.3 37 70 A D H X S+ 0 0 0 -4,-1.0 4,-3.2 2,-0.2 5,-0.3 0.944 110.7 50.4 -66.5 -49.8 15.7 2.8 43.6 38 71 A A H X S+ 0 0 5 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.908 113.9 44.7 -54.9 -46.0 16.2 -1.0 43.6 39 72 A A H X S+ 0 0 61 -4,-2.6 4,-2.3 2,-0.2 -1,-0.2 0.897 113.6 50.8 -67.7 -39.2 14.2 -1.4 46.7 40 73 A N H X S+ 0 0 48 -4,-2.1 4,-3.0 -5,-0.2 -2,-0.2 0.954 112.6 45.2 -61.7 -52.1 11.5 1.0 45.4 41 74 A L H X S+ 0 0 0 -4,-3.2 4,-3.3 1,-0.2 5,-0.3 0.886 111.5 54.4 -59.0 -41.3 11.1 -0.8 42.1 42 75 A R H X S+ 0 0 121 -4,-2.2 4,-1.4 -5,-0.3 -1,-0.2 0.938 113.1 40.4 -60.4 -49.6 11.1 -4.2 43.9 43 76 A E H X S+ 0 0 82 -4,-2.3 4,-1.8 2,-0.2 3,-0.2 0.951 116.9 50.4 -63.4 -50.1 8.2 -3.2 46.1 44 77 A T H X S+ 0 0 3 -4,-3.0 4,-1.1 1,-0.2 -2,-0.2 0.920 114.1 42.3 -54.7 -50.9 6.4 -1.4 43.3 45 78 A F H <>S+ 0 0 0 -4,-3.3 5,-2.7 1,-0.2 -1,-0.2 0.719 107.5 61.4 -72.7 -19.7 6.6 -4.3 40.9 46 79 A R H ><5S+ 0 0 135 -4,-1.4 3,-1.4 -5,-0.3 -1,-0.2 0.884 103.3 51.9 -71.0 -37.1 5.7 -6.8 43.6 47 80 A N H 3<5S+ 0 0 74 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.859 103.9 55.3 -67.2 -34.6 2.4 -5.0 44.0 48 81 A L T 3<5S- 0 0 24 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.393 124.0-109.8 -78.0 5.1 1.8 -5.3 40.2 49 82 A K T < 5 + 0 0 158 -3,-1.4 -38,-0.7 1,-0.2 -37,-0.4 0.762 65.6 152.0 73.7 29.7 2.3 -9.0 40.8 50 83 A Y < - 0 0 11 -5,-2.7 2,-1.2 -39,-0.2 -1,-0.2 -0.639 53.0-119.3 -91.2 149.3 5.6 -9.4 39.0 51 84 A E E -c 13 0B 81 -39,-2.8 -37,-1.9 -2,-0.2 2,-0.2 -0.757 40.8-154.9 -86.6 96.6 8.2 -12.0 39.9 52 85 A V E -c 14 0B 25 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.528 18.9-177.0 -80.6 140.3 11.0 -9.7 40.8 53 86 A R E -c 15 0B 77 -39,-2.1 -37,-2.7 -2,-0.2 2,-0.4 -0.928 9.4-160.7-136.9 108.5 14.7 -10.7 40.6 54 87 A N E -c 16 0B 38 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.779 7.3-174.6 -92.4 133.2 17.3 -8.2 41.8 55 88 A K E -c 17 0B 90 -39,-2.9 -37,-3.4 -2,-0.4 2,-0.4 -0.996 11.1-152.7-126.4 129.5 20.9 -8.6 40.7 56 89 A N E -c 18 0B 82 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.846 60.3 -7.1-112.3 141.7 23.6 -6.4 42.1 57 90 A D S S- 0 0 51 -39,-2.2 2,-0.3 -2,-0.4 -1,-0.2 0.943 74.9-179.1 46.5 72.0 26.9 -5.3 40.6 58 91 A L - 0 0 14 -3,-0.2 39,-2.8 1,-0.0 40,-0.2 -0.784 23.2-124.7-100.7 144.3 27.1 -7.3 37.5 59 92 A T > - 0 0 32 -2,-0.3 4,-2.0 37,-0.3 5,-0.2 -0.366 34.8 -99.4 -78.9 166.9 30.0 -7.2 35.0 60 93 A R H > S+ 0 0 87 1,-0.2 4,-1.2 2,-0.2 -1,-0.1 0.856 128.0 48.5 -54.0 -35.6 29.4 -6.5 31.3 61 94 A E H > S+ 0 0 95 1,-0.2 4,-2.1 2,-0.2 5,-0.3 0.936 107.7 52.2 -72.0 -45.6 29.6 -10.2 30.8 62 95 A E H > S+ 0 0 78 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.776 104.8 57.3 -62.1 -28.1 27.2 -11.2 33.6 63 96 A I H X S+ 0 0 1 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.920 109.0 46.5 -68.5 -43.0 24.6 -8.8 32.2 64 97 A V H X S+ 0 0 14 -4,-1.2 4,-3.3 -3,-0.2 -2,-0.2 0.966 113.8 43.9 -63.8 -57.6 24.6 -10.6 28.9 65 98 A E H X S+ 0 0 99 -4,-2.1 4,-3.0 1,-0.2 5,-0.2 0.863 113.6 54.2 -58.5 -35.0 24.5 -14.2 30.1 66 99 A L H X S+ 0 0 29 -4,-1.6 4,-1.9 -5,-0.3 -1,-0.2 0.953 113.1 41.3 -62.4 -49.6 21.7 -13.1 32.6 67 100 A M H X S+ 0 0 0 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.887 115.5 51.9 -65.0 -39.3 19.7 -11.6 29.7 68 101 A R H X S+ 0 0 101 -4,-3.3 4,-1.2 1,-0.2 -2,-0.2 0.927 110.5 46.9 -63.4 -46.6 20.5 -14.6 27.5 69 102 A D H < S+ 0 0 99 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.847 112.3 50.6 -65.1 -34.7 19.4 -17.1 30.1 70 103 A V H >< S+ 0 0 3 -4,-1.9 3,-1.8 -5,-0.2 -1,-0.2 0.920 109.3 49.4 -69.3 -43.8 16.2 -15.2 30.8 71 104 A S H 3< S+ 0 0 9 -4,-2.3 46,-0.2 1,-0.3 -1,-0.2 0.753 105.8 59.6 -66.0 -24.6 15.2 -15.0 27.1 72 105 A K T 3< S+ 0 0 146 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.362 89.2 101.6 -85.4 5.6 15.9 -18.7 27.0 73 106 A E S < S- 0 0 56 -3,-1.8 2,-1.0 -5,-0.1 44,-0.2 -0.407 85.7-104.3 -85.3 165.9 13.2 -19.3 29.6 74 107 A D + 0 0 114 1,-0.1 3,-0.3 -2,-0.1 -2,-0.1 -0.805 40.5 171.2 -93.5 100.3 9.7 -20.5 28.9 75 108 A H > + 0 0 0 -2,-1.0 3,-2.6 1,-0.2 -1,-0.1 0.266 39.8 117.7 -92.1 10.2 7.5 -17.4 29.3 76 109 A S T 3 S+ 0 0 62 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.865 77.9 43.5 -42.8 -53.1 4.4 -19.2 27.9 77 110 A K T 3 S+ 0 0 128 -3,-0.3 -67,-2.3 -69,-0.1 2,-0.4 0.413 101.0 93.9 -78.2 3.6 2.4 -18.7 31.1 78 111 A R E < -b 10 0B 27 -3,-2.6 -67,-0.2 39,-0.2 -66,-0.1 -0.820 62.5-152.8-105.3 136.6 3.6 -15.1 31.5 79 112 A S E S- 0 0 0 -69,-2.9 2,-0.2 -2,-0.4 -67,-0.2 0.864 72.6 -22.2 -69.9 -38.0 1.7 -12.0 30.2 80 113 A S E -b 12 0B 0 -69,-1.6 -67,-0.6 -70,-0.2 2,-0.3 -0.823 58.2-113.8-154.6-167.9 4.8 -9.8 29.8 81 114 A F E -bd 13 123B 0 41,-1.9 43,-2.9 -2,-0.2 2,-0.3 -0.998 18.5-171.4-146.1 142.9 8.4 -9.1 30.6 82 115 A V E +bd 14 124B 0 -69,-1.7 -67,-2.7 -2,-0.3 2,-0.4 -0.997 4.4 178.8-138.6 140.3 10.2 -6.3 32.4 83 116 A C E -bd 15 125B 0 41,-1.9 43,-2.1 -2,-0.3 2,-0.4 -0.993 9.3-162.5-141.1 129.9 13.8 -5.4 32.9 84 117 A V E -bd 16 126B 0 -69,-3.3 -67,-2.7 -2,-0.4 2,-0.6 -0.947 3.3-159.3-116.8 134.8 15.2 -2.4 34.7 85 118 A L E -bd 17 127B 2 41,-2.7 43,-2.6 -2,-0.4 2,-0.6 -0.953 9.1-178.6-118.0 115.7 18.8 -1.1 34.3 86 119 A L E +bd 18 128B 0 -69,-2.6 -67,-2.4 -2,-0.6 2,-0.3 -0.951 42.1 84.2-113.4 112.4 20.2 1.1 37.0 87 120 A S S S- 0 0 5 41,-2.0 43,-0.3 -2,-0.6 2,-0.2 -0.976 78.5 -58.1 179.6-173.8 23.7 2.1 36.2 88 121 A H + 0 0 35 -2,-0.3 7,-2.6 7,-0.3 2,-0.3 -0.484 60.3 157.9 -83.7 163.4 26.0 4.6 34.4 89 122 A G E -M 94 0C 10 5,-0.2 43,-0.4 -2,-0.2 2,-0.3 -0.985 32.8-144.8-172.2 177.0 25.7 4.9 30.6 90 123 A E E > -M 93 0C 98 3,-1.7 3,-3.3 -2,-0.3 42,-0.1 -0.857 63.4 -44.6-144.6 173.3 26.1 6.8 27.3 91 124 A E T 3 S- 0 0 90 1,-0.3 40,-0.1 40,-0.3 3,-0.1 -0.221 131.1 -7.7 -50.1 120.9 23.9 7.0 24.2 92 125 A G T 3 S+ 0 0 28 1,-0.2 11,-2.4 10,-0.1 12,-0.5 0.603 119.5 107.5 65.5 12.8 22.8 3.4 23.4 93 126 A I E < -MN 90 102C 32 -3,-3.3 -3,-1.7 9,-0.2 2,-0.4 -0.976 46.9-171.3-131.1 136.9 25.1 2.1 26.1 94 127 A I E -MN 89 101C 2 7,-2.8 7,-2.2 -2,-0.4 2,-0.5 -0.967 26.7-126.3-120.5 136.7 24.6 0.7 29.6 95 128 A F E - 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