==== 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 30-MAY-06 2H65 . COMPND 2 MOLECULE: CASPASE-3, P17 SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.FANG,P.I.BOROSS,J.TOZSER,I.T.WEBER . 476 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18343.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 349 73.3 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 . 51 10.7 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 . 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 . 51 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 9.0 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 . 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 1 1 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 5 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 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 35 A N 0 0 90 0, 0.0 227,-2.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-159.3 -6.6 -4.7 22.3 2 36 A S B -a 228 0A 52 225,-0.2 227,-0.2 227,-0.0 3,-0.0 -0.864 360.0 -94.2-126.0 157.8 -4.4 -5.8 25.2 3 37 A Y - 0 0 10 225,-2.7 2,-0.6 -2,-0.3 227,-0.2 -0.339 46.6-107.2 -62.8 142.6 -1.7 -8.4 26.1 4 38 A K + 0 0 112 1,-0.1 3,-0.1 74,-0.1 -1,-0.1 -0.624 44.8 169.5 -73.4 116.0 -3.0 -11.5 27.7 5 39 A M + 0 0 13 -2,-0.6 -1,-0.1 1,-0.1 73,-0.1 0.035 48.8 94.9-117.2 26.2 -1.9 -11.2 31.4 6 40 A D + 0 0 101 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.178 49.2 127.2-110.9 40.6 -3.8 -14.1 32.9 7 41 A Y S S- 0 0 73 2,-0.3 71,-0.1 -3,-0.1 70,-0.1 -0.445 82.1 -93.5 -84.5 168.0 -1.2 -16.8 32.7 8 42 A P S S+ 0 0 89 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.828 112.3 27.5 -51.1 -32.8 -0.4 -18.7 35.9 9 43 A E E -b 77 0B 64 67,-1.8 69,-2.0 1,-0.1 -2,-0.3 -0.962 67.7-138.2-134.9 149.9 2.4 -16.2 36.5 10 44 A M E - 0 0 8 38,-0.8 69,-1.8 -2,-0.3 2,-0.3 0.866 64.0-112.2 -70.8 -36.9 3.1 -12.5 35.6 11 45 A G E -b 79 0B 1 37,-0.4 39,-2.5 67,-0.2 2,-0.3 -0.839 36.9 -46.9 135.1-173.6 6.7 -13.5 34.8 12 46 A L E -bc 80 50B 0 67,-0.6 69,-2.4 -2,-0.3 2,-0.5 -0.708 36.1-158.7 -97.7 149.2 10.3 -13.0 36.0 13 47 A C E -bc 81 51B 0 37,-2.3 39,-2.7 -2,-0.3 2,-0.5 -0.938 9.4-164.0-129.5 105.4 11.7 -9.6 36.9 14 48 A I E -bc 82 52B 2 67,-2.7 69,-3.4 -2,-0.5 2,-0.5 -0.815 2.8-168.6 -95.5 124.3 15.5 -9.6 36.7 15 49 A I E -bc 83 53B 0 37,-2.4 39,-2.5 -2,-0.5 2,-0.7 -0.965 3.2-168.8-114.4 117.3 17.2 -6.7 38.5 16 50 A I E -bc 84 54B 2 67,-2.9 69,-2.8 -2,-0.5 2,-0.7 -0.928 9.3-174.8-107.5 109.8 20.9 -6.2 37.8 17 51 A N E -bc 85 55B 1 37,-3.2 39,-2.3 -2,-0.7 2,-0.7 -0.893 5.4-174.4-111.3 107.7 22.3 -3.7 40.2 18 52 A N + 0 0 1 67,-2.6 3,-0.1 -2,-0.7 69,-0.1 -0.884 18.7 153.8-104.9 113.0 25.9 -2.6 39.8 19 53 A K + 0 0 55 -2,-0.7 11,-2.1 1,-0.2 2,-0.5 0.821 61.3 49.4-101.0 -43.7 27.2 -0.3 42.5 20 54 A N - 0 0 80 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.878 64.5-172.6-108.9 131.0 31.0 -1.0 42.5 21 55 A F - 0 0 17 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.837 34.4 -93.1-120.2 156.2 33.3 -0.9 39.4 22 56 A H >> - 0 0 98 74,-3.1 3,-2.5 -2,-0.3 4,-0.6 -0.407 40.0-117.4 -64.9 137.6 36.9 -1.8 38.8 23 57 A K G >4 S+ 0 0 168 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.750 110.1 71.1 -48.5 -29.6 39.1 1.3 39.0 24 58 A S G 34 S+ 0 0 93 1,-0.2 -1,-0.3 2,-0.1 73,-0.1 0.789 91.4 60.1 -60.9 -25.9 40.1 1.0 35.4 25 59 A T G <4 S- 0 0 37 -3,-2.5 -1,-0.2 71,-0.2 -2,-0.2 0.861 97.5-139.8 -70.0 -37.4 36.6 2.1 34.5 26 60 A G << + 0 0 67 -3,-0.6 2,-0.5 -4,-0.6 -3,-0.1 0.647 58.8 125.5 85.7 15.4 36.9 5.4 36.2 27 61 A M - 0 0 38 -5,-0.4 -6,-0.4 448,-0.0 -1,-0.2 -0.936 52.5-139.5-111.2 120.4 33.4 5.4 37.7 28 62 A T - 0 0 118 -2,-0.5 -6,-0.1 1,-0.2 0, 0.0 -0.284 45.5 -60.2 -74.1 163.4 33.0 5.8 41.4 29 63 A S - 0 0 51 1,-0.1 2,-1.3 -8,-0.1 -9,-0.2 -0.007 46.9-127.9 -40.9 137.0 30.5 3.9 43.6 30 64 A R > - 0 0 0 -11,-2.1 3,-1.9 -3,-0.1 4,-0.2 -0.481 33.1-167.2 -93.1 66.5 26.9 4.4 42.6 31 65 A S T 3 + 0 0 45 -2,-1.3 137,-0.2 1,-0.3 136,-0.1 -0.232 69.7 33.2 -56.5 135.6 25.5 5.3 46.0 32 66 A G T 3> S+ 0 0 11 134,-0.1 4,-1.6 135,-0.1 3,-0.4 0.113 87.0 104.9 103.0 -17.5 21.8 5.3 46.3 33 67 A T H <> S+ 0 0 0 -3,-1.9 4,-3.0 1,-0.2 5,-0.1 0.790 73.5 58.6 -66.5 -28.4 21.4 2.5 43.8 34 68 A D H > S+ 0 0 82 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.855 103.1 52.8 -67.8 -36.5 20.7 -0.0 46.6 35 69 A V H > S+ 0 0 70 -3,-0.4 4,-2.1 2,-0.2 -2,-0.2 0.932 111.2 48.4 -62.7 -44.9 17.7 2.1 47.6 36 70 A D H X S+ 0 0 0 -4,-1.6 4,-2.8 2,-0.2 3,-0.3 0.971 110.5 48.5 -58.7 -56.9 16.6 1.9 43.9 37 71 A A H X S+ 0 0 4 -4,-3.0 4,-1.8 1,-0.3 -1,-0.2 0.876 114.3 47.3 -51.9 -41.2 17.1 -1.9 43.7 38 72 A A H X S+ 0 0 59 -4,-2.3 4,-2.0 2,-0.2 -1,-0.3 0.825 110.5 52.4 -69.1 -35.1 15.1 -2.4 46.9 39 73 A N H X S+ 0 0 52 -4,-2.1 4,-2.3 -3,-0.3 -2,-0.2 0.939 111.0 46.9 -65.8 -46.8 12.4 -0.1 45.7 40 74 A L H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 5,-0.3 0.831 108.9 55.1 -63.8 -36.4 12.1 -2.0 42.5 41 75 A R H X S+ 0 0 119 -4,-1.8 4,-1.9 -5,-0.3 -1,-0.2 0.962 111.6 43.0 -64.1 -49.3 12.0 -5.3 44.3 42 76 A E H X S+ 0 0 80 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.890 114.6 51.3 -64.1 -39.9 9.1 -4.2 46.4 43 77 A T H X S+ 0 0 4 -4,-2.3 4,-0.7 1,-0.2 3,-0.4 0.965 113.8 41.2 -62.4 -53.7 7.2 -2.6 43.5 44 78 A F H <>S+ 0 0 1 -4,-2.6 5,-2.7 1,-0.2 3,-0.5 0.810 108.4 62.0 -68.1 -25.7 7.4 -5.6 41.2 45 79 A R H ><5S+ 0 0 127 -4,-1.9 3,-1.1 -5,-0.3 -1,-0.2 0.891 103.5 49.9 -64.7 -38.1 6.6 -8.0 44.1 46 80 A N H 3<5S+ 0 0 76 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.649 106.5 54.9 -74.2 -15.3 3.3 -6.2 44.5 47 81 A L T 3<5S- 0 0 23 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.380 122.3-111.1 -94.6 2.5 2.7 -6.6 40.8 48 82 A K T < 5 + 0 0 142 -3,-1.1 -38,-0.8 1,-0.3 -37,-0.4 0.759 66.2 147.5 75.3 29.7 3.2 -10.3 41.3 49 83 A Y < - 0 0 10 -5,-2.7 2,-1.1 -39,-0.2 -1,-0.3 -0.729 55.3-120.4 -93.5 144.5 6.5 -10.7 39.5 50 84 A E E -c 12 0B 86 -39,-2.5 -37,-2.3 -2,-0.3 2,-0.4 -0.758 39.1-152.5 -81.9 103.1 9.1 -13.2 40.7 51 85 A V E -c 13 0B 24 -2,-1.1 2,-0.5 -39,-0.2 -37,-0.2 -0.646 17.3-172.2 -85.2 134.0 11.9 -10.8 41.4 52 86 A R E -c 14 0B 88 -39,-2.7 -37,-2.4 -2,-0.4 2,-0.4 -0.951 9.6-157.4-125.2 110.5 15.5 -11.9 41.2 53 87 A N E -c 15 0B 44 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.739 10.5-177.0 -90.0 134.2 18.1 -9.4 42.4 54 88 A K E -c 16 0B 84 -39,-2.5 -37,-3.2 -2,-0.4 2,-0.4 -0.998 9.1-157.1-129.6 130.2 21.7 -9.7 41.2 55 89 A N E -c 17 0B 86 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.881 59.9 -4.4-115.7 145.4 24.4 -7.4 42.4 56 90 A D S S- 0 0 57 -39,-2.3 2,-0.4 -2,-0.4 -1,-0.2 0.932 72.1-179.4 42.4 81.2 27.7 -6.4 40.8 57 91 A L - 0 0 11 -3,-0.2 39,-1.6 2,-0.0 40,-0.2 -0.913 25.1-127.7-111.1 133.0 27.9 -8.6 37.7 58 92 A T > - 0 0 36 -2,-0.4 4,-1.7 37,-0.3 5,-0.2 -0.260 35.0-103.6 -67.0 166.2 30.9 -8.5 35.3 59 93 A R H > S+ 0 0 93 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.870 124.6 53.1 -62.2 -33.9 29.9 -7.9 31.7 60 94 A E H > S+ 0 0 98 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.905 108.6 49.5 -66.2 -41.5 30.5 -11.6 31.0 61 95 A E H > S+ 0 0 76 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.783 106.9 55.6 -69.1 -27.7 28.2 -12.6 33.9 62 96 A I H X S+ 0 0 2 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.929 112.2 41.7 -71.2 -42.5 25.5 -10.2 32.6 63 97 A V H X S+ 0 0 19 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.857 114.6 53.0 -69.7 -35.4 25.5 -11.9 29.2 64 98 A E H X S+ 0 0 110 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.949 112.0 44.9 -64.0 -48.8 25.8 -15.3 30.9 65 99 A L H X S+ 0 0 26 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.945 113.1 48.5 -61.3 -52.6 22.7 -14.6 33.0 66 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.882 110.6 52.8 -58.0 -38.1 20.6 -13.2 30.3 67 101 A R H X S+ 0 0 105 -4,-2.0 4,-0.5 2,-0.2 -1,-0.2 0.947 110.7 46.8 -61.8 -48.9 21.4 -16.1 28.0 68 102 A D H >< S+ 0 0 91 -4,-2.2 3,-0.9 1,-0.2 4,-0.4 0.897 112.5 49.8 -60.4 -43.0 20.4 -18.6 30.8 69 103 A V H >< S+ 0 0 1 -4,-2.7 3,-1.3 1,-0.2 -1,-0.2 0.892 106.0 55.4 -64.9 -39.8 17.1 -16.7 31.4 70 104 A S H 3< S+ 0 0 10 -4,-2.3 -1,-0.2 1,-0.3 46,-0.2 0.607 107.0 53.5 -68.9 -10.1 16.2 -16.6 27.7 71 105 A K T << S+ 0 0 163 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.452 87.7 96.7-102.6 -4.8 16.5 -20.4 27.7 72 106 A E S < S- 0 0 62 -3,-1.3 2,-0.7 -4,-0.4 44,-0.2 -0.274 89.1 -95.7 -75.2 171.6 14.2 -21.1 30.6 73 107 A D + 0 0 113 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.833 42.5 171.2 -96.2 112.6 10.6 -22.0 29.9 74 108 A H > + 0 0 0 -2,-0.7 3,-2.3 1,-0.2 -1,-0.1 0.150 41.8 117.7-102.9 15.5 8.3 -18.9 30.0 75 109 A S T 3 S+ 0 0 63 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.820 80.2 42.7 -52.9 -33.9 5.3 -20.7 28.6 76 110 A K T 3 S+ 0 0 130 -3,-0.3 -67,-1.8 -69,-0.1 2,-0.4 0.159 100.5 90.7-100.6 18.2 3.3 -20.1 31.8 77 111 A R E < -b 9 0B 25 -3,-2.3 -67,-0.2 39,-0.2 -66,-0.2 -0.895 64.3-148.4-115.4 145.1 4.4 -16.5 32.2 78 112 A S E S- 0 0 0 -69,-2.0 2,-0.3 -2,-0.4 -67,-0.2 0.785 73.1 -19.3 -80.3 -30.0 2.7 -13.4 30.9 79 113 A S E -b 11 0B 0 -69,-1.8 -67,-0.6 41,-0.2 2,-0.3 -0.888 57.7-113.6-160.1-172.8 5.7 -11.3 30.3 80 114 A F E -bd 12 122B 0 41,-1.8 43,-3.2 -2,-0.3 2,-0.4 -0.998 20.5-168.8-141.8 134.6 9.4 -10.6 31.1 81 115 A V E +bd 13 123B 0 -69,-2.4 -67,-2.7 -2,-0.3 2,-0.4 -0.988 4.9 179.8-127.7 136.2 10.9 -7.6 32.9 82 116 A C E -bd 14 124B 0 41,-2.3 43,-3.2 -2,-0.4 2,-0.5 -0.996 6.0-168.1-136.1 126.8 14.6 -6.7 33.1 83 117 A V E -bd 15 125B 0 -69,-3.4 -67,-2.9 -2,-0.4 2,-0.5 -0.974 2.4-166.6-118.1 129.0 16.0 -3.7 35.0 84 118 A L E -bd 16 126B 3 41,-2.6 43,-2.8 -2,-0.5 2,-0.6 -0.978 4.4-175.8-117.8 120.3 19.6 -2.7 34.5 85 119 A L E +bd 17 127B 1 -69,-2.8 -67,-2.6 -2,-0.5 2,-0.3 -0.962 39.9 90.1-118.0 112.5 21.0 -0.2 37.0 86 120 A S S S- 0 0 1 41,-2.2 43,-0.2 -2,-0.6 2,-0.1 -0.977 76.5 -61.2-178.9-178.4 24.5 0.9 36.1 87 121 A H + 0 0 36 -2,-0.3 7,-2.5 7,-0.2 2,-0.3 -0.398 61.1 154.1 -78.7 162.8 26.8 3.3 34.3 88 122 A G E -M 93 0C 2 387,-1.1 43,-0.4 5,-0.2 2,-0.3 -0.983 33.9-141.2-171.7-178.3 26.4 3.5 30.5 89 123 A E E > -M 92 0C 92 3,-1.8 3,-2.6 -2,-0.3 42,-0.1 -0.810 63.8 -41.4-145.0-179.4 26.7 5.3 27.2 90 124 A E T 3 S- 0 0 96 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.304 130.8 -10.1 -55.7 121.3 24.6 5.3 24.0 91 125 A G T 3 S+ 0 0 31 1,-0.2 11,-2.4 10,-0.1 12,-0.5 0.591 119.8 107.2 64.7 10.4 23.5 1.7 23.4 92 126 A I E < -MN 89 101C 48 -3,-2.6 -3,-1.8 9,-0.3 2,-0.4 -0.968 47.0-171.3-128.7 137.6 25.9 0.6 26.1 93 127 A I E -MN 88 100C 2 7,-3.2 7,-2.1 -2,-0.4 2,-0.4 -0.957 24.6-125.8-121.4 141.1 25.5 -0.7 29.7 94 128 A F E - 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