==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-NOV-10 2XYH . COMPND 2 MOLECULE: CASPASE-3 SUBUNIT P17; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.GANESAN,S.JELAKOVIC,M.G.GRUTTER,P.R.MITTL . 239 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12275.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 7.5 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 . 27 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 22.6 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 2 0 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 2 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 . 1 1 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 0 172 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-176.3 14.1 -5.7 58.3 2 30 A G - 0 0 61 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.012 360.0 -43.8 -73.9-177.1 17.8 -5.9 58.7 3 31 A I - 0 0 166 1,-0.1 2,-0.5 0, 0.0 -1,-0.2 -0.204 60.1-154.3 -50.6 130.3 20.2 -3.1 59.7 4 32 A S - 0 0 90 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.954 11.6-173.8-116.8 121.6 19.4 0.1 57.8 5 33 A L - 0 0 128 -2,-0.5 3,-0.2 1,-0.0 2,-0.1 -0.852 16.3-156.1-111.9 148.5 22.1 2.7 57.1 6 34 A D + 0 0 107 -2,-0.3 4,-0.1 1,-0.1 -2,-0.0 -0.438 50.4 125.5-120.7 58.2 21.4 6.0 55.5 7 35 A N + 0 0 101 227,-0.1 228,-3.2 -2,-0.1 2,-0.4 0.586 67.8 51.3 -89.9 -12.7 24.9 6.8 54.0 8 36 A S B S-a 235 0A 57 226,-0.3 228,-0.2 -3,-0.2 -1,-0.1 -0.969 89.0-104.1-130.3 144.6 23.7 7.4 50.5 9 37 A Y - 0 0 12 226,-2.6 2,-0.8 -2,-0.4 228,-0.3 -0.256 40.6-106.1 -60.2 147.5 20.9 9.5 48.9 10 38 A K + 0 0 109 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.684 47.8 166.4 -77.2 110.8 17.7 7.7 47.8 11 39 A M + 0 0 8 -2,-0.8 -1,-0.1 1,-0.1 73,-0.1 0.081 51.0 87.4-116.4 22.5 18.1 7.8 44.0 12 40 A D + 0 0 77 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.014 52.7 132.1-109.6 26.5 15.4 5.3 43.1 13 41 A Y S S- 0 0 74 2,-0.2 71,-0.1 -3,-0.2 70,-0.1 -0.278 80.0 -94.2 -67.0 166.6 12.5 7.7 42.9 14 42 A P S S+ 0 0 107 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.838 112.9 32.1 -52.4 -34.3 10.4 7.3 39.8 15 43 A E E -b 83 0B 74 67,-2.2 69,-2.5 1,-0.1 -2,-0.2 -0.950 67.5-143.6-127.2 146.0 12.5 10.0 38.1 16 44 A M E - 0 0 17 38,-0.8 69,-2.1 -2,-0.3 2,-0.2 0.885 60.0-119.9 -71.1 -38.0 16.2 11.0 38.5 17 45 A G E -b 85 0B 2 37,-0.4 39,-2.7 67,-0.2 -1,-0.3 -0.744 36.3 -38.2 128.6-176.2 15.1 14.6 38.1 18 46 A L E -bc 86 56B 0 67,-0.5 69,-2.4 -2,-0.2 2,-0.4 -0.527 33.3-161.6 -87.0 151.0 15.6 17.7 35.9 19 47 A C E -bc 87 57B 0 37,-2.1 39,-2.4 -2,-0.2 2,-0.6 -0.896 13.4-165.9-130.3 97.0 18.9 18.8 34.3 20 48 A I E -bc 88 58B 0 67,-2.8 69,-3.4 -2,-0.4 2,-0.6 -0.790 2.7-166.5 -89.6 120.9 18.5 22.4 33.4 21 49 A I E -bc 89 59B 0 37,-2.6 39,-3.0 -2,-0.6 2,-0.7 -0.931 5.3-166.3-112.4 116.5 21.3 23.5 31.0 22 50 A I E -bc 90 60B 2 67,-3.1 69,-2.8 -2,-0.6 2,-0.7 -0.891 7.4-173.7-104.8 110.2 21.7 27.3 30.4 23 51 A N E -bc 91 61B 2 37,-3.3 39,-2.3 -2,-0.7 2,-0.7 -0.854 2.6-176.8-108.7 98.1 24.0 27.8 27.4 24 52 A N + 0 0 1 67,-2.6 3,-0.1 -2,-0.7 76,-0.1 -0.853 22.3 144.7-100.1 114.0 24.9 31.5 26.9 25 53 A K + 0 0 52 -2,-0.7 11,-1.7 1,-0.2 2,-0.5 0.734 60.0 54.2-112.6 -42.4 27.0 32.1 23.7 26 54 A N - 0 0 78 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.881 66.8-172.1-104.9 124.1 25.8 35.4 22.3 27 55 A F - 0 0 17 -2,-0.5 76,-0.2 6,-0.3 75,-0.1 -0.782 31.1 -92.5-114.3 157.5 25.9 38.5 24.6 28 56 A H >>> - 0 0 79 74,-3.2 3,-1.4 -2,-0.3 4,-0.8 -0.390 33.1-122.2 -68.5 142.2 24.5 42.0 24.1 29 57 A K G >45S+ 0 0 176 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.857 108.5 56.7 -50.8 -46.7 27.0 44.6 22.7 30 58 A S G 345S+ 0 0 130 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.717 97.4 64.2 -62.8 -21.4 26.7 47.0 25.7 31 59 A T G <45S- 0 0 43 -3,-1.4 -1,-0.3 71,-0.2 -2,-0.2 0.846 101.0-136.1 -70.4 -32.7 27.8 44.3 28.0 32 60 A G T <<5 + 0 0 67 -3,-1.1 2,-0.4 -4,-0.8 -3,-0.1 0.757 54.5 140.0 82.0 26.5 31.1 44.2 26.3 33 61 A M < - 0 0 38 -5,-0.7 -6,-0.3 69,-0.2 -1,-0.3 -0.827 44.3-133.6-108.3 144.3 31.2 40.4 26.2 34 62 A T - 0 0 99 -2,-0.4 2,-0.2 1,-0.1 59,-0.1 -0.427 33.6 -87.0 -90.1 165.0 32.4 38.1 23.4 35 63 A S - 0 0 52 -2,-0.1 2,-1.5 1,-0.1 -9,-0.2 -0.499 35.3-129.7 -71.7 136.6 30.7 35.1 21.9 36 64 A R > - 0 0 4 -11,-1.7 3,-1.8 -2,-0.2 4,-0.2 -0.574 29.2-159.1 -90.5 75.6 31.6 31.8 23.7 37 65 A S T 3 S+ 0 0 58 -2,-1.5 138,-0.1 1,-0.3 136,-0.1 -0.237 73.2 24.5 -56.2 136.6 32.6 29.7 20.7 38 66 A G T >> S+ 0 0 13 135,-0.1 4,-1.2 136,-0.1 3,-0.6 0.355 85.1 114.9 89.7 -5.8 32.5 26.0 21.3 39 67 A T H <> + 0 0 0 -3,-1.8 4,-2.4 1,-0.2 5,-0.1 0.811 69.8 61.1 -67.3 -28.6 29.9 26.3 24.0 40 68 A D H 3> S+ 0 0 73 1,-0.2 4,-2.3 -4,-0.2 -1,-0.2 0.827 98.6 58.1 -66.6 -29.8 27.4 24.4 21.9 41 69 A V H <> S+ 0 0 59 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.937 108.3 45.6 -63.2 -45.7 29.8 21.5 22.0 42 70 A D H X S+ 0 0 0 -4,-1.2 4,-2.7 2,-0.2 5,-0.2 0.924 111.2 52.6 -61.6 -47.1 29.6 21.5 25.8 43 71 A A H X S+ 0 0 6 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.900 112.7 43.7 -57.4 -44.3 25.8 21.9 25.8 44 72 A A H X S+ 0 0 58 -4,-2.3 4,-2.2 2,-0.2 5,-0.2 0.891 112.4 52.4 -69.0 -40.4 25.3 18.9 23.5 45 73 A N H X S+ 0 0 57 -4,-2.3 4,-2.6 -5,-0.2 -2,-0.2 0.923 112.6 45.8 -61.3 -44.5 27.9 16.8 25.4 46 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.889 109.3 54.5 -65.7 -41.6 26.0 17.5 28.6 47 75 A R H X S+ 0 0 123 -4,-2.1 4,-1.6 -5,-0.2 -2,-0.2 0.930 114.6 40.4 -58.8 -47.5 22.6 16.8 27.1 48 76 A E H X S+ 0 0 84 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.920 114.5 52.4 -67.9 -45.9 23.7 13.3 26.0 49 77 A T H < S+ 0 0 12 -4,-2.6 4,-0.4 -5,-0.2 -2,-0.2 0.935 116.3 38.4 -57.5 -49.8 25.7 12.6 29.1 50 78 A F H ><>S+ 0 0 2 -4,-2.8 5,-2.5 1,-0.2 3,-0.5 0.775 108.8 62.8 -75.7 -23.5 22.8 13.4 31.4 51 79 A R H ><5S+ 0 0 136 -4,-1.6 3,-1.5 -5,-0.3 -1,-0.2 0.912 103.3 50.6 -63.7 -40.9 20.2 11.8 29.1 52 80 A N T 3<5S+ 0 0 83 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.630 104.6 56.6 -72.5 -13.0 22.1 8.5 29.6 53 81 A L T < 5S- 0 0 24 -3,-0.5 -1,-0.3 -4,-0.4 -2,-0.2 0.330 121.9-110.9 -96.1 4.0 21.9 9.0 33.4 54 82 A K T < 5 + 0 0 159 -3,-1.5 -38,-0.8 1,-0.2 -37,-0.4 0.742 65.9 150.1 73.7 27.8 18.1 9.3 32.9 55 83 A Y < - 0 0 11 -5,-2.5 2,-1.3 -39,-0.2 -1,-0.2 -0.666 54.9-118.3 -89.8 147.2 17.7 13.0 33.7 56 84 A E E -c 18 0B 82 -39,-2.7 -37,-2.1 -2,-0.3 2,-0.3 -0.724 40.5-155.5 -83.6 95.1 15.0 15.0 32.1 57 85 A V E -c 19 0B 26 -2,-1.3 2,-0.5 -39,-0.2 -37,-0.2 -0.572 17.6-175.4 -81.0 135.0 17.2 17.5 30.2 58 86 A R E -c 20 0B 78 -39,-2.4 -37,-2.6 -2,-0.3 2,-0.4 -0.960 11.0-156.9-130.0 111.3 16.0 20.9 29.3 59 87 A N E -c 21 0B 44 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.744 9.3-173.6 -92.3 135.8 18.4 23.0 27.2 60 88 A K E -c 22 0B 87 -39,-3.0 -37,-3.3 -2,-0.4 2,-0.4 -0.992 7.7-155.0-128.8 134.7 18.1 26.8 27.2 61 89 A N E -c 23 0B 95 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.905 60.8 -10.1-118.0 141.6 20.1 29.2 25.0 62 90 A D S S- 0 0 51 -39,-2.3 2,-0.4 -2,-0.4 -1,-0.2 0.902 74.2-178.5 43.3 66.0 21.1 32.8 25.3 63 91 A L - 0 0 9 -3,-0.2 39,-1.8 1,-0.1 -1,-0.2 -0.760 22.1-130.0 -96.6 137.6 19.0 33.8 28.3 64 92 A T > - 0 0 24 -2,-0.4 4,-2.0 37,-0.3 5,-0.2 -0.243 34.9 -99.5 -72.9 170.2 19.0 37.4 29.7 65 93 A R H > S+ 0 0 99 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.879 126.5 52.2 -59.4 -37.5 19.5 37.9 33.4 66 94 A E H > S+ 0 0 104 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.905 109.0 48.2 -65.2 -43.4 15.8 38.3 33.8 67 95 A E H > S+ 0 0 82 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.829 108.9 54.3 -68.0 -32.2 15.0 35.0 32.0 68 96 A I H X S+ 0 0 1 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.948 111.7 43.6 -66.1 -48.5 17.6 33.2 34.1 69 97 A V H X S+ 0 0 11 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.894 115.9 48.4 -63.7 -40.7 16.0 34.3 37.3 70 98 A E H X S+ 0 0 105 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.891 111.9 49.3 -66.5 -40.8 12.5 33.6 36.0 71 99 A L H X S+ 0 0 31 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.944 113.2 45.5 -63.7 -49.4 13.4 30.2 34.7 72 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.873 113.2 51.0 -62.5 -39.1 15.0 29.2 38.0 73 101 A R H X S+ 0 0 94 -4,-2.1 4,-0.9 -5,-0.2 -1,-0.2 0.942 112.4 45.7 -64.2 -47.5 12.1 30.5 40.0 74 102 A D H < S+ 0 0 85 -4,-2.5 3,-0.4 1,-0.2 4,-0.2 0.887 113.2 50.1 -62.7 -41.2 9.6 28.6 37.8 75 103 A V H >< S+ 0 0 1 -4,-2.6 3,-1.4 1,-0.2 -1,-0.2 0.896 107.8 52.4 -65.5 -40.8 11.6 25.4 38.0 76 104 A S H 3< S+ 0 0 11 -4,-2.3 -1,-0.2 1,-0.3 46,-0.2 0.707 105.7 57.5 -68.4 -18.8 11.9 25.6 41.8 77 105 A K T 3< S+ 0 0 156 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.458 86.0 100.8 -90.6 -2.9 8.1 26.0 42.0 78 106 A E S < S- 0 0 53 -3,-1.4 2,-0.9 -4,-0.2 44,-0.2 -0.338 87.9-100.9 -75.3 164.6 7.5 22.7 40.1 79 107 A D + 0 0 114 1,-0.1 3,-0.4 42,-0.1 -1,-0.1 -0.802 41.1 174.6 -91.4 106.1 6.6 19.6 42.1 80 108 A H > + 0 0 0 -2,-0.9 3,-2.1 1,-0.2 -1,-0.1 0.156 40.2 120.1 -96.0 17.3 9.8 17.6 42.5 81 109 A S T 3 S+ 0 0 61 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.839 78.2 40.7 -50.2 -42.6 8.1 15.0 44.8 82 110 A K T 3 S+ 0 0 138 -3,-0.4 -67,-2.2 -69,-0.1 2,-0.4 0.241 99.6 95.2 -93.9 14.0 8.8 12.1 42.4 83 111 A R E < -b 15 0B 27 -3,-2.1 -67,-0.2 39,-0.2 -66,-0.2 -0.873 62.3-151.6-108.9 138.8 12.3 13.2 41.5 84 112 A S E S- 0 0 0 -69,-2.5 2,-0.3 -2,-0.4 -67,-0.2 0.796 72.4 -16.3 -76.6 -30.6 15.5 12.0 43.2 85 113 A S E -b 17 0B 0 -69,-2.1 -67,-0.5 -70,-0.2 2,-0.4 -0.895 58.6-116.1-158.2-175.0 17.6 15.1 42.6 86 114 A F E -bd 18 128B 0 41,-2.1 43,-3.1 -2,-0.3 2,-0.4 -0.999 20.3-170.3-139.9 137.0 18.0 18.4 40.7 87 115 A V E -bd 19 129B 0 -69,-2.4 -67,-2.8 -2,-0.4 2,-0.4 -0.994 4.5-179.7-131.2 133.5 20.8 19.4 38.3 88 116 A C E -bd 20 130B 0 41,-2.6 43,-2.8 -2,-0.4 2,-0.5 -0.994 7.7-164.8-132.8 126.0 21.5 22.8 36.8 89 117 A V E -bd 21 131B 0 -69,-3.4 -67,-3.1 -2,-0.4 2,-0.5 -0.952 3.7-163.2-114.4 126.2 24.4 23.5 34.4 90 118 A L E -bd 22 132B 2 41,-2.9 43,-2.8 -2,-0.5 2,-0.5 -0.939 8.3-179.4-113.9 121.5 25.5 27.0 33.7 91 119 A L E +bd 23 133B 0 -69,-2.8 -67,-2.6 -2,-0.5 2,-0.3 -0.951 39.1 90.7-119.9 108.2 27.7 27.8 30.7 92 120 A S S S- 0 0 4 41,-2.0 43,-0.3 -2,-0.5 2,-0.1 -0.975 76.9 -60.1-174.4-177.4 28.6 31.5 30.4 93 121 A H + 0 0 39 -2,-0.3 7,-2.3 7,-0.2 2,-0.3 -0.423 63.6 161.0 -74.8 161.7 31.0 34.3 31.2 94 122 A G E -G 99 0C 11 5,-0.2 43,-0.4 43,-0.1 2,-0.3 -0.993 33.5-150.4-171.4 174.1 31.4 35.0 34.9 95 123 A E E > -G 98 0C 108 3,-1.3 3,-2.4 -2,-0.3 42,-0.2 -0.813 62.9 -45.7-142.5 179.1 33.3 36.4 37.8 96 124 A E T 3 S- 0 0 84 40,-0.3 40,-0.1 1,-0.3 3,-0.1 -0.344 129.9 -5.1 -58.4 121.8 33.6 35.3 41.5 97 125 A G T 3 S+ 0 0 30 1,-0.2 11,-2.4 -2,-0.1 12,-0.5 0.532 118.6 101.3 72.5 9.1 30.0 34.5 42.6 98 126 A I E < -GH 95 107C 36 -3,-2.4 -3,-1.3 9,-0.2 2,-0.4 -0.967 47.8-169.7-133.6 143.8 28.5 35.7 39.4 99 127 A I E -GH 94 106C 3 7,-2.5 7,-1.9 -2,-0.4 2,-0.5 -0.979 28.7-124.6-125.2 137.0 27.1 34.1 36.2 100 128 A F E - 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