==== 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 29-SEP-05 2C2K . COMPND 2 MOLECULE: CASPASE-3 SUBUNIT P17; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.GANESAN,S.JELAKOVIC,O.D.EKICI,Z.Z.LI,K.E.JAMES,J.L.ASGIAN, . 252 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13170.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 7.9 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 . 26 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 21.4 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 . 2 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 . 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 0 174 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-172.3 13.6 -5.5 58.7 2 30 A G - 0 0 62 1,-0.2 2,-0.0 0, 0.0 0, 0.0 -0.040 360.0 -49.1 -76.0-176.6 17.4 -5.7 59.0 3 31 A I - 0 0 159 1,-0.1 2,-0.5 2,-0.0 -1,-0.2 -0.296 54.4-157.5 -57.4 130.5 19.8 -2.9 59.9 4 32 A S + 0 0 86 1,-0.1 -1,-0.1 -3,-0.1 0, 0.0 -0.951 15.0 177.8-113.5 130.4 19.2 0.3 57.9 5 33 A L - 0 0 118 -2,-0.5 -1,-0.1 3,-0.0 -2,-0.0 0.771 18.2-154.5-104.0 -31.6 22.1 2.8 57.5 6 34 A D + 0 0 111 1,-0.1 4,-0.1 2,-0.0 -2,-0.0 0.893 42.4 142.2 57.1 44.5 20.8 5.7 55.3 7 35 A N + 0 0 91 237,-0.1 238,-3.1 1,-0.1 2,-0.4 0.613 59.4 49.0 -90.6 -11.8 24.3 6.6 54.1 8 36 A S B S-a 245 0A 53 236,-0.3 238,-0.2 238,-0.0 -1,-0.1 -0.967 91.8 -97.8-131.1 146.8 23.2 7.4 50.5 9 37 A Y - 0 0 10 236,-2.7 2,-0.9 -2,-0.4 238,-0.3 -0.213 42.4-105.9 -58.0 145.6 20.4 9.5 49.0 10 38 A K + 0 0 109 1,-0.2 3,-0.2 74,-0.1 -1,-0.1 -0.653 47.4 167.8 -74.6 108.3 17.3 7.7 47.9 11 39 A M + 0 0 9 -2,-0.9 -1,-0.2 1,-0.2 73,-0.1 0.127 51.8 86.6-111.5 20.5 17.7 7.8 44.1 12 40 A D + 0 0 78 72,-0.1 -1,-0.2 71,-0.1 4,-0.1 -0.000 52.2 130.4-109.8 28.9 15.0 5.3 43.2 13 41 A Y S S- 0 0 77 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.283 80.4 -93.1 -69.4 168.4 12.0 7.7 43.0 14 42 A P S S+ 0 0 106 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.860 113.2 34.0 -52.6 -38.1 9.9 7.3 39.8 15 43 A E E -b 83 0B 73 67,-2.6 69,-2.5 1,-0.1 -2,-0.2 -0.941 68.5-143.5-122.3 142.7 12.0 10.1 38.2 16 44 A M E - 0 0 19 38,-0.7 69,-1.9 -2,-0.4 2,-0.2 0.881 59.8-119.3 -67.6 -36.2 15.6 11.0 38.6 17 45 A G E -b 85 0B 1 37,-0.4 39,-2.8 67,-0.2 -1,-0.3 -0.754 36.8 -39.0 128.2-174.9 14.6 14.6 38.3 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.3 -2,-0.2 2,-0.4 -0.567 32.8-162.5 -90.0 151.5 15.2 17.6 36.1 19 47 A C E -bc 87 57B 0 37,-2.1 39,-2.4 -2,-0.2 2,-0.6 -0.892 14.7-165.9-131.1 96.8 18.5 18.7 34.5 20 48 A I E -bc 88 58B 1 67,-2.9 69,-3.3 -2,-0.4 2,-0.6 -0.784 1.7-166.0 -90.2 120.9 18.1 22.4 33.5 21 49 A I E -bc 89 59B 0 37,-2.8 39,-2.4 -2,-0.6 2,-0.7 -0.930 6.3-167.0-112.1 118.5 20.8 23.6 31.1 22 50 A I E -bc 90 60B 3 67,-2.8 69,-2.5 -2,-0.6 2,-0.7 -0.910 8.9-171.6-106.2 109.3 21.2 27.3 30.6 23 51 A N E -bc 91 61B 1 37,-3.4 39,-2.4 -2,-0.7 2,-0.8 -0.859 4.4-175.5-107.1 100.5 23.4 27.8 27.6 24 52 A N + 0 0 1 67,-2.4 3,-0.1 -2,-0.7 69,-0.1 -0.838 23.3 144.9-101.0 106.7 24.5 31.5 27.0 25 53 A K + 0 0 60 -2,-0.8 11,-1.9 1,-0.2 2,-0.5 0.803 62.4 46.7-104.3 -45.4 26.5 31.9 23.8 26 54 A N - 0 0 77 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.896 67.5-166.7-108.5 129.3 25.5 35.3 22.5 27 55 A F - 0 0 22 -2,-0.5 76,-0.1 6,-0.3 75,-0.1 -0.788 33.9 -88.2-113.4 155.9 25.3 38.4 24.6 28 56 A H >>> - 0 0 81 74,-2.4 3,-2.6 -2,-0.3 4,-0.7 -0.377 30.8-130.2 -62.8 133.3 23.7 41.8 24.0 29 57 A K G >45S+ 0 0 203 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.854 106.4 69.6 -50.6 -37.6 26.1 44.2 22.3 30 58 A S G 345S+ 0 0 108 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.702 96.6 52.1 -56.0 -21.6 25.1 46.7 25.0 31 59 A T G <45S- 0 0 45 -3,-2.6 -1,-0.3 71,-0.2 -2,-0.2 0.680 99.5-136.4 -88.9 -21.3 27.0 44.5 27.6 32 60 A G T <<5 + 0 0 64 -3,-1.4 2,-0.2 -4,-0.7 -3,-0.1 0.555 54.0 144.2 76.7 6.4 30.2 44.4 25.5 33 61 A M < - 0 0 44 -5,-0.6 -6,-0.3 69,-0.2 -1,-0.3 -0.577 45.9-127.8 -81.9 142.2 30.5 40.7 26.3 34 62 A T - 0 0 94 -2,-0.2 -1,-0.1 1,-0.1 2,-0.1 -0.451 29.8 -93.0 -85.6 160.0 32.0 38.4 23.6 35 63 A S - 0 0 61 -2,-0.1 2,-1.0 1,-0.1 -9,-0.2 -0.364 31.3-126.4 -71.0 151.8 30.3 35.2 22.3 36 64 A R > - 0 0 4 -11,-1.9 3,-1.8 -2,-0.1 4,-0.2 -0.669 27.2-157.8-103.0 78.4 31.3 31.9 23.9 37 65 A S T 3 S+ 0 0 36 -2,-1.0 148,-0.1 1,-0.2 146,-0.1 -0.242 74.8 25.8 -56.6 138.3 32.3 29.7 21.0 38 66 A G T >> S+ 0 0 14 145,-0.1 4,-1.2 146,-0.1 3,-0.8 0.283 83.9 112.4 91.8 -10.0 32.2 26.0 21.7 39 67 A T H <> S+ 0 0 0 -3,-1.8 4,-2.7 1,-0.2 5,-0.2 0.809 70.9 62.4 -66.3 -27.3 29.5 26.3 24.4 40 68 A D H 3> S+ 0 0 70 -4,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.823 99.7 54.8 -66.4 -29.2 27.0 24.5 22.1 41 69 A V H <> S+ 0 0 65 -3,-0.8 4,-2.2 2,-0.2 -1,-0.2 0.891 109.7 47.2 -68.4 -39.7 29.3 21.5 22.2 42 70 A D H X S+ 0 0 0 -4,-1.2 4,-2.7 2,-0.2 -2,-0.2 0.939 110.9 51.0 -64.3 -49.7 29.1 21.6 26.0 43 71 A A H X S+ 0 0 8 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.888 113.6 44.5 -56.5 -43.4 25.3 21.9 26.0 44 72 A A H X S+ 0 0 60 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.896 112.0 51.7 -69.8 -40.7 24.9 18.9 23.6 45 73 A N H X S+ 0 0 49 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.916 112.1 47.8 -61.9 -42.7 27.4 16.8 25.6 46 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.908 109.1 52.9 -65.3 -43.1 25.5 17.6 28.8 47 75 A R H X S+ 0 0 158 -4,-2.1 4,-1.5 -5,-0.2 -2,-0.2 0.931 114.5 41.5 -58.6 -47.8 22.1 16.8 27.2 48 76 A E H X S+ 0 0 82 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.911 114.7 51.6 -66.5 -44.2 23.3 13.3 26.0 49 77 A T H < S+ 0 0 4 -4,-2.5 4,-0.5 -5,-0.2 -2,-0.2 0.942 116.0 38.8 -59.6 -51.4 25.2 12.6 29.2 50 78 A F H <>S+ 0 0 4 -4,-2.7 5,-2.7 1,-0.2 -1,-0.2 0.742 109.1 62.1 -74.4 -21.9 22.3 13.3 31.6 51 79 A R H ><5S+ 0 0 131 -4,-1.5 3,-2.0 -5,-0.3 -1,-0.2 0.942 103.6 50.6 -64.3 -45.1 19.8 11.7 29.2 52 80 A N T 3<5S+ 0 0 74 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.671 104.7 56.8 -65.8 -17.8 21.7 8.5 29.7 53 81 A L T 3 5S- 0 0 24 -4,-0.5 -1,-0.3 -3,-0.2 -2,-0.2 0.324 121.9-111.0 -93.8 5.9 21.4 9.0 33.5 54 82 A K T < 5 + 0 0 157 -3,-2.0 -38,-0.7 1,-0.2 -37,-0.4 0.732 66.4 149.4 72.1 26.9 17.7 9.2 33.0 55 83 A Y < - 0 0 12 -5,-2.7 2,-1.2 -39,-0.2 -1,-0.2 -0.577 55.4-117.2 -88.0 155.2 17.3 12.9 33.8 56 84 A E E -c 18 0B 77 -39,-2.8 -37,-2.1 -2,-0.2 2,-0.4 -0.782 39.5-156.0 -90.4 94.4 14.6 15.1 32.2 57 85 A V E -c 19 0B 32 -2,-1.2 2,-0.5 -39,-0.2 -37,-0.2 -0.594 17.0-178.7 -80.9 130.4 16.8 17.5 30.3 58 86 A R E -c 20 0B 81 -39,-2.4 -37,-2.8 -2,-0.4 2,-0.3 -0.985 10.5-160.6-127.5 117.9 15.5 20.9 29.5 59 87 A N E -c 21 0B 55 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.782 9.1-175.9-103.1 146.4 17.8 23.3 27.5 60 88 A K E -c 22 0B 103 -39,-2.4 -37,-3.4 -2,-0.3 2,-0.4 -0.998 10.7-152.8-137.5 135.9 17.5 27.0 27.2 61 89 A N E -c 23 0B 86 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.887 63.9 -5.4-115.6 145.8 19.7 29.3 25.1 62 90 A D S S- 0 0 54 -39,-2.4 2,-0.4 -2,-0.4 -1,-0.2 0.909 75.1-177.1 41.9 69.8 20.7 32.9 25.5 63 91 A L - 0 0 15 -3,-0.2 39,-1.9 1,-0.0 40,-0.2 -0.801 21.5-129.6 -99.5 136.1 18.6 33.9 28.5 64 92 A T > - 0 0 21 -2,-0.4 4,-2.0 37,-0.3 5,-0.2 -0.213 35.1 -99.9 -70.5 170.6 18.5 37.5 29.9 65 93 A R H > S+ 0 0 100 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.890 126.4 51.9 -60.6 -37.4 19.1 38.0 33.6 66 94 A E H > S+ 0 0 105 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.902 109.0 48.5 -65.4 -42.6 15.3 38.3 34.0 67 95 A E H > S+ 0 0 77 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.825 107.8 55.7 -68.1 -31.7 14.6 35.0 32.1 68 96 A I H X S+ 0 0 1 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.952 111.9 42.6 -64.8 -48.3 17.2 33.2 34.2 69 97 A V H X S+ 0 0 15 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.898 115.7 48.8 -64.2 -42.6 15.4 34.2 37.4 70 98 A E H X S+ 0 0 100 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.913 112.1 49.2 -63.9 -44.3 12.0 33.5 36.0 71 99 A L H X S+ 0 0 29 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.944 113.8 45.1 -60.5 -50.1 13.0 30.1 34.7 72 100 A M H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.894 113.6 49.6 -62.5 -42.5 14.6 29.1 38.1 73 101 A R H X S+ 0 0 84 -4,-2.5 4,-1.1 -5,-0.2 -1,-0.2 0.947 112.4 48.2 -62.2 -47.3 11.6 30.4 40.1 74 102 A D H >< S+ 0 0 85 -4,-2.7 3,-0.6 1,-0.2 -2,-0.2 0.921 112.5 47.9 -59.5 -46.2 9.2 28.5 37.8 75 103 A V H >< S+ 0 0 2 -4,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.891 108.7 54.3 -63.4 -39.2 11.1 25.3 38.1 76 104 A S H 3< S+ 0 0 9 -4,-2.3 -1,-0.2 1,-0.3 46,-0.2 0.716 104.7 56.2 -68.3 -20.2 11.4 25.6 41.9 77 105 A K T << S+ 0 0 157 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.366 86.3 102.2 -93.3 4.2 7.6 25.9 42.1 78 106 A E S < S- 0 0 58 -3,-1.5 2,-0.9 -4,-0.2 44,-0.2 -0.409 87.4-100.8 -79.8 164.4 7.0 22.6 40.2 79 107 A D + 0 0 114 1,-0.1 3,-0.4 -2,-0.1 -2,-0.1 -0.797 41.1 174.7 -90.8 105.5 6.1 19.5 42.2 80 108 A H > + 0 0 0 -2,-0.9 3,-2.4 1,-0.2 -1,-0.1 0.216 39.9 120.3 -94.2 13.7 9.3 17.5 42.5 81 109 A S T 3 S+ 0 0 62 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.821 78.4 40.8 -46.8 -42.6 7.6 14.9 44.8 82 110 A K T 3 S+ 0 0 134 -3,-0.4 -67,-2.6 -69,-0.1 2,-0.4 0.276 99.2 96.1 -93.8 12.2 8.3 12.0 42.5 83 111 A R E < -b 15 0B 25 -3,-2.4 -67,-0.2 39,-0.2 -66,-0.2 -0.850 61.5-152.5-106.7 138.2 11.8 13.2 41.6 84 112 A S E S- 0 0 0 -69,-2.5 2,-0.3 -2,-0.4 -67,-0.2 0.796 72.6 -15.9 -76.3 -31.1 15.0 11.9 43.3 85 113 A S E -b 17 0B 0 -69,-1.9 -67,-0.6 -70,-0.2 2,-0.3 -0.885 58.4-117.5-157.2-174.5 17.1 15.0 42.7 86 114 A F E -bd 18 128B 0 41,-2.0 43,-3.1 -2,-0.3 2,-0.4 -0.998 20.5-170.7-141.5 137.1 17.6 18.3 40.8 87 115 A V E -bd 19 129B 0 -69,-2.3 -67,-2.9 -2,-0.3 2,-0.4 -0.995 4.7-179.9-132.8 134.4 20.3 19.4 38.5 88 116 A C E -bd 20 130B 0 41,-2.7 43,-2.7 -2,-0.4 2,-0.5 -0.994 8.1-164.0-134.1 126.4 21.1 22.8 37.0 89 117 A V E -bd 21 131B 0 -69,-3.3 -67,-2.8 -2,-0.4 2,-0.6 -0.950 4.1-162.9-113.6 124.8 24.0 23.5 34.6 90 118 A L E -bd 22 132B 2 41,-2.9 43,-2.8 -2,-0.5 2,-0.6 -0.934 7.7-178.3-110.4 119.6 25.0 27.1 34.0 91 119 A L E +bd 23 133B 0 -69,-2.5 -67,-2.4 -2,-0.6 2,-0.3 -0.947 38.8 89.8-118.5 108.8 27.2 27.8 31.0 92 120 A S S S- 0 0 4 41,-2.1 43,-0.2 -2,-0.6 2,-0.1 -0.973 77.4 -62.6-175.0-177.1 28.2 31.5 30.7 93 121 A H + 0 0 28 -2,-0.3 7,-2.3 7,-0.2 2,-0.3 -0.461 63.4 158.3 -78.3 162.1 30.6 34.3 31.5 94 122 A G E -G 99 0C 10 5,-0.2 43,-0.3 -2,-0.1 2,-0.3 -0.991 34.8-144.1-172.2 176.2 30.9 35.0 35.2 95 123 A E E > -G 98 0C 107 3,-1.3 3,-2.7 -2,-0.3 42,-0.1 -0.829 62.8 -47.3-141.5 175.7 32.7 36.4 38.2 96 124 A E T 3 S- 0 0 87 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.300 129.8 -4.9 -54.0 123.9 32.9 35.2 41.8 97 125 A G T 3 S+ 0 0 32 1,-0.2 11,-2.5 10,-0.1 12,-0.5 0.536 119.3 101.2 68.9 8.9 29.4 34.4 42.9 98 126 A I E < -GH 95 107C 36 -3,-2.7 -3,-1.3 9,-0.2 2,-0.4 -0.960 48.3-169.8-131.9 145.0 27.9 35.7 39.6 99 127 A I E -GH 94 106C 3 7,-2.4 7,-1.9 -2,-0.4 2,-0.4 -0.991 28.3-124.2-127.5 135.3 26.6 34.2 36.4 100 128 A F E - 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