==== 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 26-MAY-06 2H5J . COMPND 2 MOLECULE: CASPASE-3, P17 SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.FANG,P.I.BOROSS,J.TOZSER,I.T.WEBER . 477 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18463.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 356 74.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 10.9 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 54 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 22.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 2 0 0 0 0 0 1 3 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 . 2 8 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 4 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 0 141 0, 0.0 3,-0.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 2.6 -7.9 -6.9 20.9 2 35 A N + 0 0 65 1,-0.1 229,-2.8 228,-0.1 2,-0.4 0.487 360.0 52.6 -91.8 -6.4 -7.1 -3.2 21.6 3 36 A S B S-a 231 0A 43 227,-0.3 229,-0.2 229,-0.0 -1,-0.1 -0.986 91.7-107.1-131.6 138.0 -5.4 -4.4 24.9 4 37 A Y - 0 0 11 227,-2.4 2,-0.6 -2,-0.4 229,-0.3 -0.351 42.7-103.9 -59.1 143.8 -2.8 -7.1 25.6 5 38 A K + 0 0 103 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.637 46.9 168.4 -68.7 111.9 -4.0 -10.3 27.3 6 39 A M + 0 0 10 -2,-0.6 73,-0.2 1,-0.1 -1,-0.1 0.117 53.4 87.2-118.2 17.3 -3.0 -9.9 30.9 7 40 A D + 0 0 90 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.041 52.4 129.5-109.1 25.7 -4.9 -12.7 32.4 8 41 A Y S S- 0 0 73 -3,-0.2 71,-0.1 2,-0.2 69,-0.1 -0.279 81.5 -96.0 -60.1 164.1 -2.3 -15.4 31.8 9 42 A P S S+ 0 0 87 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.896 110.5 35.4 -57.6 -39.0 -1.7 -17.4 35.0 10 43 A E E -b 78 0B 72 67,-2.9 69,-3.3 1,-0.1 70,-0.3 -0.914 68.5-142.5-116.6 144.0 1.3 -15.2 35.8 11 44 A M E - 0 0 11 38,-0.8 69,-2.2 -2,-0.4 2,-0.2 0.914 61.1-116.9 -64.1 -42.3 2.0 -11.5 35.2 12 45 A G E -b 80 0B 2 37,-0.5 39,-2.7 67,-0.2 -1,-0.2 -0.769 34.9 -44.0 133.4 179.5 5.5 -12.4 34.4 13 46 A L E -bc 81 51B 0 67,-0.6 69,-2.3 -2,-0.2 2,-0.4 -0.536 34.2-160.2 -85.3 151.5 9.1 -11.9 35.6 14 47 A C E -bc 82 52B 0 37,-2.6 39,-2.4 -2,-0.2 2,-0.5 -0.855 11.5-165.6-131.0 95.8 10.6 -8.6 36.7 15 48 A I E -bc 83 53B 1 67,-2.5 69,-3.6 -2,-0.4 2,-0.6 -0.718 2.4-167.8 -84.4 122.0 14.3 -8.7 36.5 16 49 A I E -bc 84 54B 0 37,-3.0 39,-3.3 -2,-0.5 2,-0.7 -0.953 5.1-166.5-114.4 116.7 16.1 -5.9 38.3 17 50 A I E -bc 85 55B 2 67,-2.7 69,-2.8 -2,-0.6 2,-0.8 -0.896 8.2-171.3-104.1 108.3 19.8 -5.4 37.7 18 51 A N E -bc 86 56B 3 37,-3.3 39,-2.7 -2,-0.7 2,-0.7 -0.838 3.4-175.4-106.5 99.0 21.1 -3.0 40.4 19 52 A N + 0 0 1 67,-2.7 3,-0.1 -2,-0.8 76,-0.1 -0.858 21.2 147.6-102.4 117.5 24.7 -2.0 39.7 20 53 A K + 0 0 63 -2,-0.7 11,-2.3 1,-0.2 2,-0.5 0.749 57.9 53.8-111.8 -40.2 26.1 0.2 42.5 21 54 A N - 0 0 81 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.916 63.9-171.1-112.8 127.5 29.9 -0.6 42.7 22 55 A F - 0 0 23 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.813 32.0 -96.3-119.3 152.1 32.2 -0.3 39.7 23 56 A H > > - 0 0 86 74,-2.6 3,-0.8 -2,-0.3 5,-0.5 -0.428 33.2-121.4 -70.2 145.6 35.8 -1.3 39.0 24 57 A K G > 5S+ 0 0 208 1,-0.3 3,-3.0 2,-0.2 2,-1.4 0.864 108.7 77.2 -48.8 -44.0 38.2 1.6 39.5 25 58 A S G 3 5S+ 0 0 108 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 -0.047 93.5 48.4 -49.8 15.2 39.1 0.8 35.9 26 59 A T G < 5S- 0 0 38 -2,-1.4 -1,-0.3 -3,-0.8 -2,-0.2 0.308 96.3-134.0-139.3 -20.9 35.9 2.6 34.7 27 60 A G T < 5 + 0 0 69 -3,-3.0 2,-0.5 -4,-0.4 -2,-0.1 0.788 56.8 141.3 62.5 27.8 36.1 5.8 36.7 28 61 A M < - 0 0 26 -5,-0.5 -6,-0.4 -4,-0.1 -1,-0.2 -0.878 46.9-132.6-103.0 129.2 32.5 5.5 37.7 29 62 A T - 0 0 97 -2,-0.5 -5,-0.0 1,-0.1 0, 0.0 -0.544 37.5 -78.2 -84.1 153.1 31.6 6.5 41.2 30 63 A S - 0 0 50 -2,-0.2 2,-1.7 1,-0.2 -9,-0.2 -0.061 43.8-124.1 -40.4 131.2 29.4 4.4 43.5 31 64 A R > - 0 0 3 -11,-2.3 3,-2.3 -3,-0.1 4,-0.3 -0.406 32.9-167.2 -91.3 67.9 25.7 4.9 42.6 32 65 A S T 3 S+ 0 0 45 -2,-1.7 137,-0.1 1,-0.3 443,-0.1 -0.327 71.6 32.3 -53.3 130.8 24.5 6.0 46.0 33 66 A G T >> S+ 0 0 10 135,-0.2 4,-1.5 136,-0.1 3,-0.8 -0.068 86.6 106.2 104.7 -22.3 20.6 6.0 46.2 34 67 A T H <> S+ 0 0 0 -3,-2.3 4,-3.1 1,-0.3 5,-0.2 0.886 73.6 57.5 -60.4 -35.3 20.3 3.0 43.8 35 68 A D H 3> S+ 0 0 79 -4,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.872 102.6 54.7 -65.7 -28.5 19.4 0.6 46.6 36 69 A V H <> S+ 0 0 68 -3,-0.8 4,-2.0 2,-0.2 -1,-0.2 0.930 111.5 46.1 -65.3 -37.3 16.5 2.8 47.5 37 70 A D H X S+ 0 0 0 -4,-1.5 4,-3.1 2,-0.2 5,-0.3 0.964 110.6 51.7 -65.3 -52.4 15.4 2.4 43.8 38 71 A A H X S+ 0 0 5 -4,-3.1 4,-2.1 1,-0.2 -1,-0.2 0.859 113.5 44.5 -55.2 -38.8 15.9 -1.3 43.8 39 72 A A H X S+ 0 0 61 -4,-2.2 4,-2.4 -5,-0.2 -1,-0.2 0.878 112.5 50.9 -75.0 -35.8 13.8 -1.8 46.9 40 73 A N H X S+ 0 0 56 -4,-2.0 4,-2.8 -5,-0.2 -2,-0.2 0.963 112.6 47.1 -63.4 -48.4 11.1 0.6 45.7 41 74 A L H X S+ 0 0 0 -4,-3.1 4,-2.9 2,-0.2 5,-0.4 0.921 109.5 53.8 -55.3 -49.6 10.9 -1.3 42.4 42 75 A R H X S+ 0 0 125 -4,-2.1 4,-2.0 -5,-0.3 -1,-0.2 0.951 114.0 40.7 -55.5 -49.7 10.8 -4.7 44.1 43 76 A E H X S+ 0 0 80 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.910 113.4 54.7 -68.8 -36.6 7.9 -3.7 46.3 44 77 A T H X S+ 0 0 11 -4,-2.8 4,-1.0 -5,-0.2 -2,-0.2 0.958 114.1 38.6 -63.5 -50.0 6.1 -1.9 43.4 45 78 A F H <>S+ 0 0 0 -4,-2.9 5,-2.4 1,-0.2 4,-0.4 0.850 109.3 61.7 -73.1 -28.4 6.1 -4.8 41.0 46 79 A R H ><5S+ 0 0 132 -4,-2.0 3,-1.2 -5,-0.4 -1,-0.2 0.930 104.1 50.4 -57.9 -40.8 5.4 -7.3 43.8 47 80 A N H 3<5S+ 0 0 73 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.818 106.8 54.0 -65.7 -28.6 2.2 -5.4 44.3 48 81 A L T 3<5S- 0 0 26 -4,-1.0 -1,-0.3 -5,-0.1 -2,-0.2 0.409 122.1-111.4 -85.5 0.6 1.6 -5.7 40.5 49 82 A K T < 5 + 0 0 158 -3,-1.2 -38,-0.8 -4,-0.4 -37,-0.5 0.740 65.0 150.4 77.7 27.9 2.1 -9.5 41.0 50 83 A Y < - 0 0 12 -5,-2.4 2,-1.2 -39,-0.2 -1,-0.3 -0.634 55.2-117.2 -84.2 146.4 5.3 -9.8 39.1 51 84 A E E -c 13 0B 81 -39,-2.7 -37,-2.6 -2,-0.3 2,-0.3 -0.738 41.7-155.5 -79.9 92.6 7.9 -12.5 39.9 52 85 A V E -c 14 0B 26 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.593 18.4-176.3 -80.9 134.4 10.7 -10.1 40.9 53 86 A R E -c 15 0B 76 -39,-2.4 -37,-3.0 -2,-0.3 2,-0.5 -0.969 9.2-161.0-123.5 114.5 14.3 -11.2 40.8 54 87 A N E -c 16 0B 41 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.837 8.2-175.8 -93.8 131.4 16.9 -8.6 42.1 55 88 A K E -c 17 0B 102 -39,-3.3 -37,-3.3 -2,-0.5 2,-0.4 -0.969 11.0-151.2-119.7 140.5 20.5 -9.0 41.0 56 89 A N E -c 18 0B 95 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.925 60.4 -8.3-120.5 141.1 23.3 -6.8 42.3 57 90 A D S S- 0 0 53 -39,-2.7 2,-0.4 -2,-0.4 -1,-0.2 0.928 74.2-179.1 48.6 66.2 26.6 -5.6 40.9 58 91 A L - 0 0 10 -3,-0.2 39,-2.3 1,-0.0 40,-0.2 -0.758 23.8-128.6 -95.0 139.5 26.8 -7.7 37.7 59 92 A T > - 0 0 28 -2,-0.4 4,-2.0 37,-0.3 5,-0.2 -0.302 35.4-100.5 -69.6 170.4 29.7 -7.6 35.3 60 93 A R H > S+ 0 0 89 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.938 126.2 51.9 -59.4 -45.4 28.9 -7.1 31.6 61 94 A E H > S+ 0 0 92 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.911 109.4 49.3 -56.5 -42.7 29.4 -10.8 31.0 62 95 A E H > S+ 0 0 92 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.817 108.9 52.8 -70.5 -29.8 27.0 -11.6 33.9 63 96 A I H X S+ 0 0 1 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.962 111.9 45.4 -69.0 -46.1 24.4 -9.3 32.6 64 97 A V H X S+ 0 0 10 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.921 115.8 45.2 -59.9 -47.8 24.5 -10.9 29.1 65 98 A E H X S+ 0 0 78 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.872 112.1 52.5 -67.5 -36.2 24.4 -14.4 30.5 66 99 A L H X S+ 0 0 33 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.917 112.5 44.6 -63.2 -42.5 21.6 -13.6 32.9 67 100 A M H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.897 111.0 53.6 -71.1 -44.2 19.5 -12.2 30.1 68 101 A R H X S+ 0 0 77 -4,-2.8 4,-1.2 -5,-0.2 -2,-0.2 0.969 111.2 46.9 -50.7 -53.7 20.3 -15.1 27.8 69 102 A D H < S+ 0 0 102 -4,-2.5 3,-0.4 1,-0.2 4,-0.3 0.922 112.1 49.1 -59.3 -44.0 19.1 -17.5 30.5 70 103 A V H >< S+ 0 0 1 -4,-2.2 3,-1.8 1,-0.2 -1,-0.2 0.937 109.8 51.4 -62.6 -40.4 16.0 -15.6 31.3 71 104 A S H 3< S+ 0 0 7 -4,-2.6 -1,-0.2 1,-0.3 46,-0.2 0.720 105.1 58.1 -71.3 -16.8 15.1 -15.4 27.6 72 105 A K T 3< S+ 0 0 152 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.428 86.9 103.6 -89.2 0.7 15.6 -19.1 27.4 73 106 A E S < S- 0 0 54 -3,-1.8 2,-0.9 -4,-0.3 44,-0.2 -0.391 85.1-107.4 -73.8 164.5 12.9 -19.7 30.0 74 107 A D + 0 0 113 1,-0.1 3,-0.4 42,-0.1 -1,-0.1 -0.829 38.8 175.5 -90.5 105.5 9.5 -20.9 29.1 75 108 A H > + 0 0 0 -2,-0.9 3,-2.6 1,-0.2 -1,-0.1 0.246 37.1 123.8 -97.8 15.7 7.3 -17.8 29.5 76 109 A S T 3 S+ 0 0 62 1,-0.3 -1,-0.2 -68,-0.0 -3,-0.0 0.793 76.9 39.5 -43.3 -46.2 4.2 -19.5 28.1 77 110 A K T 3 S+ 0 0 124 -3,-0.4 -67,-2.9 -69,-0.1 2,-0.4 0.268 98.7 97.5 -99.0 16.6 2.0 -18.9 31.2 78 111 A R E < -b 10 0B 30 -3,-2.6 -67,-0.2 39,-0.2 -66,-0.1 -0.866 61.7-152.3-104.4 134.1 3.3 -15.4 31.7 79 112 A S E S- 0 0 0 -69,-3.3 2,-0.2 -2,-0.4 -67,-0.2 0.838 72.0 -15.5 -68.3 -33.9 1.5 -12.3 30.4 80 113 A S E -b 12 0B 0 -69,-2.2 -67,-0.6 -70,-0.3 2,-0.3 -0.825 57.0-117.2-153.9-170.7 4.6 -10.2 30.1 81 114 A F E -bd 13 123B 0 41,-1.6 43,-3.4 -2,-0.2 2,-0.4 -0.985 18.7-173.0-144.6 136.1 8.2 -9.4 30.8 82 115 A V E -bd 14 124B 0 -69,-2.3 -67,-2.5 -2,-0.3 2,-0.4 -0.996 3.2-178.7-130.7 135.4 9.9 -6.6 32.7 83 116 A C E -bd 15 125B 0 41,-2.7 43,-2.6 -2,-0.4 2,-0.5 -0.998 8.2-164.5-127.3 125.6 13.6 -5.8 33.0 84 117 A V E -bd 16 126B 0 -69,-3.6 -67,-2.7 -2,-0.4 2,-0.5 -0.966 4.4-162.2-112.2 126.1 14.8 -2.8 35.0 85 118 A L E -bd 17 127B 3 41,-3.3 43,-2.8 -2,-0.5 2,-0.6 -0.947 7.6-176.9-111.0 121.4 18.4 -1.7 34.5 86 119 A L E +bd 18 128B 1 -69,-2.8 -67,-2.7 -2,-0.5 2,-0.3 -0.913 39.7 86.9-118.1 104.3 20.0 0.5 37.2 87 120 A S S S- 0 0 3 41,-2.4 43,-0.3 -2,-0.6 2,-0.2 -0.939 77.3 -61.5-167.0-173.6 23.5 1.7 36.3 88 121 A H + 0 0 47 -2,-0.3 7,-2.9 7,-0.2 2,-0.3 -0.568 60.7 160.0 -79.3 160.1 25.8 4.1 34.6 89 122 A G E -M 94 0C 1 388,-1.4 43,-0.5 5,-0.3 2,-0.2 -0.955 32.5-143.7-164.8 175.6 25.4 4.3 30.8 90 123 A E E > -M 93 0C 92 3,-1.0 3,-2.5 -2,-0.3 42,-0.1 -0.756 61.5 -51.5-133.6 176.4 25.9 6.2 27.6 91 124 A E T 3 S- 0 0 89 1,-0.3 40,-0.1 -2,-0.2 3,-0.1 -0.366 131.1 -0.4 -57.3 127.2 23.7 6.5 24.5 92 125 A G T 3 S+ 0 0 33 1,-0.2 11,-2.8 -2,-0.1 12,-0.5 0.454 120.6 99.0 77.1 1.2 22.8 2.9 23.5 93 126 A I E < -MN 90 102C 30 -3,-2.5 -3,-1.0 9,-0.3 2,-0.4 -0.937 48.7-170.5-131.2 138.2 24.9 1.5 26.4 94 127 A I E -MN 89 101C 2 7,-2.4 7,-2.2 -2,-0.4 2,-0.5 -0.969 29.8-122.6-118.2 143.6 24.4 0.2 29.9 95 128 A F E - 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