==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/PROTEIN BINDING 24-NOV-10 2XZD . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.BARANDUN,T.SCHROEDER,P.MITTL,M.G.GRUTTER . 709 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28613.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 518 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 6.5 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 . 8 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 1 0.1 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 . 69 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 201 28.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 2.5 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 2 4 6 2 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 . 2 6 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 . 4 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 0 147 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 156.0 22.1 13.5 29.2 2 35 A N + 0 0 56 228,-0.1 229,-3.6 2,-0.1 2,-0.4 0.513 360.0 61.7 -89.9 -11.4 23.2 10.1 27.8 3 36 A S B S-a 231 0A 18 227,-0.3 229,-0.2 229,-0.0 3,-0.1 -0.946 84.6-107.5-125.8 139.7 23.8 11.1 24.2 4 37 A Y - 0 0 5 227,-2.8 2,-0.4 -2,-0.4 229,-0.3 -0.358 43.0-106.3 -56.9 137.6 26.1 13.6 22.4 5 38 A K + 0 0 106 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.571 45.8 169.6 -65.0 119.6 24.3 16.6 21.1 6 39 A M + 0 0 9 -2,-0.4 73,-0.2 1,-0.1 -1,-0.1 0.308 51.5 89.0-120.3 8.4 24.2 16.1 17.3 7 40 A D + 0 0 110 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.081 51.6 129.4-103.8 32.9 21.8 18.9 16.2 8 41 A Y S S- 0 0 74 2,-0.2 71,-0.2 -3,-0.2 69,-0.1 -0.437 80.2 -98.9 -68.0 160.6 24.5 21.5 15.7 9 42 A P S S+ 0 0 112 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.858 109.0 37.5 -54.2 -34.6 24.2 23.2 12.2 10 43 A E E -b 78 0B 84 67,-2.5 69,-2.5 1,-0.1 70,-0.3 -0.952 68.3-144.1-126.1 137.2 26.9 21.0 10.9 11 44 A M E - 0 0 24 38,-0.6 69,-1.5 -2,-0.4 2,-0.2 0.872 59.6-114.1 -63.0 -37.7 27.8 17.3 11.5 12 45 A G E -b 80 0B 1 37,-0.4 39,-3.0 67,-0.2 2,-0.2 -0.702 36.5 -44.3 132.0 178.2 31.5 18.1 11.3 13 46 A L E -bc 81 51B 0 67,-0.5 69,-2.7 -2,-0.2 2,-0.5 -0.584 34.1-160.9 -79.0 141.8 34.6 17.5 9.2 14 47 A C E -bc 82 52B 0 37,-2.6 39,-1.9 -2,-0.2 2,-0.5 -0.904 14.8-167.1-120.0 97.2 35.5 14.0 7.9 15 48 A I E -bc 83 53B 0 67,-2.8 69,-3.4 -2,-0.5 2,-0.5 -0.773 2.0-168.1 -87.8 122.3 39.3 14.3 7.1 16 49 A I E -bc 84 54B 0 37,-2.7 39,-3.4 -2,-0.5 2,-0.7 -0.958 8.0-164.4-113.5 123.0 40.5 11.3 5.1 17 50 A I E -bc 85 55B 3 67,-2.9 69,-2.6 -2,-0.5 2,-0.8 -0.910 10.0-172.0-109.0 108.7 44.3 10.8 4.6 18 51 A N E -bc 86 56B 2 37,-3.6 39,-2.4 -2,-0.7 2,-0.7 -0.829 4.0-176.9-109.2 92.5 44.8 8.3 1.8 19 52 A N + 0 0 0 67,-2.6 3,-0.1 -2,-0.8 76,-0.1 -0.835 19.8 149.2 -96.4 111.6 48.4 7.2 1.4 20 53 A K + 0 0 52 -2,-0.7 11,-2.9 1,-0.2 2,-0.4 0.763 60.9 45.0-109.7 -40.3 48.9 4.9 -1.6 21 54 A N - 0 0 78 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.941 65.3-164.4-118.8 135.4 52.5 5.6 -2.8 22 55 A F - 0 0 21 6,-0.4 76,-0.2 -2,-0.4 75,-0.1 -0.902 34.1 -88.0-124.6 142.9 55.6 5.9 -0.7 23 56 A H >>> - 0 0 90 74,-1.8 3,-1.0 -2,-0.3 5,-0.6 -0.102 34.3-124.7 -48.2 139.8 59.1 7.3 -1.4 24 57 A K G >45S+ 0 0 206 1,-0.2 3,-2.0 2,-0.2 -1,-0.1 0.907 109.1 65.9 -52.7 -43.2 61.4 4.7 -2.8 25 58 A S G 345S+ 0 0 112 1,-0.3 -1,-0.2 2,-0.1 73,-0.1 0.802 98.3 51.8 -50.2 -37.3 63.9 5.5 0.0 26 59 A T G <45S- 0 0 45 -3,-1.0 -1,-0.3 71,-0.2 -2,-0.2 0.648 98.5-139.6 -74.2 -17.1 61.4 4.1 2.6 27 60 A G T <<5 + 0 0 58 -3,-2.0 2,-0.3 -4,-0.6 -3,-0.1 0.637 47.6 151.3 64.3 17.2 61.0 0.8 0.7 28 61 A M < - 0 0 40 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.2 -0.620 43.7-116.0 -86.1 140.1 57.3 0.7 1.4 29 62 A T - 0 0 55 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 -0.309 31.0 -95.3 -73.7 151.3 54.9 -1.0 -1.0 30 63 A S - 0 0 61 1,-0.1 2,-1.4 -9,-0.1 -9,-0.2 -0.442 36.4-129.5 -58.5 130.5 52.1 0.6 -3.1 31 64 A R > - 0 0 0 -11,-2.9 3,-1.8 -2,-0.2 4,-0.2 -0.541 26.8-161.1 -93.4 73.1 48.8 0.3 -1.2 32 65 A S T 3 S+ 0 0 51 -2,-1.4 137,-0.1 1,-0.2 139,-0.1 -0.248 72.8 24.2 -53.5 132.5 46.5 -1.2 -3.9 33 66 A G T 3> S+ 0 0 7 135,-0.2 4,-1.6 136,-0.1 3,-0.3 0.302 82.8 113.8 93.3 -7.2 42.8 -0.8 -3.1 34 67 A T H <> S+ 0 0 0 -3,-1.8 4,-2.8 1,-0.2 -2,-0.1 0.846 74.4 59.4 -65.0 -30.3 43.2 2.2 -0.8 35 68 A D H > S+ 0 0 80 -4,-0.2 4,-2.6 2,-0.2 5,-0.2 0.862 101.3 53.8 -63.3 -38.0 41.3 4.3 -3.4 36 69 A V H > S+ 0 0 59 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.925 111.3 46.2 -60.7 -44.9 38.3 1.9 -3.1 37 70 A D H X S+ 0 0 0 -4,-1.6 4,-3.1 2,-0.2 5,-0.2 0.952 111.9 50.9 -57.9 -51.0 38.4 2.6 0.7 38 71 A A H X S+ 0 0 5 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.913 114.1 42.9 -58.6 -47.2 38.8 6.4 0.2 39 72 A A H X S+ 0 0 64 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.872 113.9 51.4 -65.0 -40.8 35.8 6.6 -2.2 40 73 A N H X S+ 0 0 46 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.920 112.0 47.6 -62.7 -43.4 33.7 4.2 -0.1 41 74 A L H X S+ 0 0 0 -4,-3.1 4,-2.8 2,-0.2 5,-0.3 0.899 110.7 50.8 -65.5 -42.4 34.4 6.4 3.0 42 75 A R H X S+ 0 0 109 -4,-2.2 4,-2.5 -5,-0.2 5,-0.3 0.943 112.9 46.0 -61.7 -46.4 33.6 9.6 1.2 43 76 A E H X S+ 0 0 85 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.960 115.1 46.8 -58.8 -51.7 30.3 8.3 -0.0 44 77 A T H X S+ 0 0 4 -4,-2.6 4,-0.6 1,-0.2 -2,-0.2 0.914 117.5 40.9 -58.1 -49.0 29.3 6.9 3.4 45 78 A F H <>S+ 0 0 2 -4,-2.8 5,-2.4 2,-0.2 3,-0.4 0.845 111.4 53.5 -75.3 -34.0 30.3 10.0 5.4 46 79 A R H ><5S+ 0 0 114 -4,-2.5 3,-1.3 -5,-0.3 -1,-0.2 0.845 106.2 56.0 -67.1 -31.4 28.8 12.6 3.0 47 80 A N H 3<5S+ 0 0 88 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.744 103.5 53.6 -68.8 -22.9 25.6 10.6 3.2 48 81 A L T 3<5S- 0 0 28 -4,-0.6 -1,-0.3 -3,-0.4 -2,-0.2 0.324 126.1-108.3 -89.1 2.3 25.8 11.1 7.0 49 82 A K T < 5 + 0 0 160 -3,-1.3 -38,-0.6 1,-0.3 -37,-0.4 0.616 68.8 149.3 79.9 17.9 26.1 14.9 6.2 50 83 A Y < - 0 0 9 -5,-2.4 2,-0.9 -39,-0.2 -1,-0.3 -0.469 55.4-117.0 -72.3 149.2 29.8 15.1 7.1 51 84 A E E -c 13 0B 77 -39,-3.0 -37,-2.6 -2,-0.1 2,-0.6 -0.839 38.0-151.7 -88.6 104.6 32.0 17.7 5.2 52 85 A V E +c 14 0B 31 -2,-0.9 2,-0.5 -39,-0.2 -37,-0.2 -0.710 20.3 179.8 -90.6 117.1 34.4 15.3 3.6 53 86 A R E -c 15 0B 61 -39,-1.9 -37,-2.7 -2,-0.6 2,-0.5 -0.974 12.9-159.8-110.8 123.3 38.0 16.5 2.7 54 87 A N E -c 16 0B 56 -2,-0.5 2,-0.5 -39,-0.2 -37,-0.2 -0.896 5.6-168.8-107.2 124.2 40.1 13.8 1.0 55 88 A K E -c 17 0B 76 -39,-3.4 -37,-3.6 -2,-0.5 2,-0.4 -0.953 7.5-153.8-118.0 127.7 43.9 14.1 1.1 56 89 A N E -c 18 0B 91 -2,-0.5 -37,-0.2 1,-0.2 -39,-0.0 -0.828 60.9 -12.7-104.9 133.4 46.1 11.9 -1.1 57 90 A D S S- 0 0 57 -39,-2.4 2,-0.4 -2,-0.4 -1,-0.2 0.901 73.5-176.6 53.2 66.5 49.8 10.8 -0.4 58 91 A L - 0 0 23 -3,-0.2 39,-2.2 1,-0.1 -1,-0.2 -0.757 22.3-127.6 -97.2 139.2 51.0 13.1 2.4 59 92 A T > - 0 0 23 -2,-0.4 4,-2.2 37,-0.3 5,-0.2 -0.257 36.8-100.4 -64.4 165.9 54.5 13.2 3.8 60 93 A R H > S+ 0 0 96 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.866 126.7 49.8 -56.3 -39.3 54.9 12.9 7.6 61 94 A E H > S+ 0 0 107 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.897 108.6 52.3 -67.7 -41.1 55.3 16.7 7.8 62 95 A E H > S+ 0 0 84 1,-0.2 4,-2.6 2,-0.2 -2,-0.2 0.884 108.2 51.2 -64.5 -38.4 52.2 17.3 5.7 63 96 A I H X S+ 0 0 1 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.937 112.9 44.7 -62.1 -46.2 50.1 15.0 8.0 64 97 A V H X S+ 0 0 24 -4,-1.7 4,-2.9 1,-0.2 -2,-0.2 0.951 115.7 47.0 -65.8 -47.3 51.2 16.9 11.1 65 98 A E H X S+ 0 0 94 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.892 112.0 51.7 -59.4 -42.5 50.7 20.3 9.5 66 99 A L H X S+ 0 0 22 -4,-2.6 4,-2.6 -5,-0.2 -2,-0.2 0.947 112.6 44.4 -58.9 -49.3 47.3 19.2 8.2 67 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.880 112.2 52.0 -67.9 -40.4 46.2 18.1 11.6 68 101 A R H X S+ 0 0 94 -4,-2.9 4,-0.9 -5,-0.2 -1,-0.2 0.944 112.6 45.5 -57.1 -50.4 47.5 21.2 13.4 69 102 A D H >< S+ 0 0 74 -4,-2.5 3,-0.9 1,-0.2 4,-0.3 0.927 112.6 50.1 -62.4 -44.6 45.6 23.5 10.9 70 103 A V H >< S+ 0 0 3 -4,-2.6 3,-1.6 1,-0.3 -1,-0.2 0.912 107.8 53.8 -60.8 -42.0 42.4 21.5 11.2 71 104 A S H 3< S+ 0 0 6 -4,-2.2 -1,-0.3 1,-0.3 46,-0.2 0.696 106.4 54.1 -65.4 -21.4 42.5 21.6 15.0 72 105 A K T << S+ 0 0 154 -3,-0.9 -1,-0.3 -4,-0.9 -2,-0.2 0.383 88.1 102.9 -96.3 1.6 42.9 25.4 14.8 73 106 A E S < S- 0 0 54 -3,-1.6 2,-0.9 -4,-0.3 44,-0.2 -0.360 88.0 -97.0 -71.7 163.5 39.7 25.8 12.6 74 107 A D + 0 0 103 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.773 46.0 168.8 -83.7 105.1 36.5 27.0 14.2 75 108 A H > + 0 0 0 -2,-0.9 3,-1.8 1,-0.2 -1,-0.1 0.133 41.0 113.5 -99.3 18.1 34.5 23.8 15.0 76 109 A S T 3 S+ 0 0 59 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.821 78.7 46.3 -66.4 -28.9 31.9 25.6 17.1 77 110 A K T 3 S+ 0 0 132 -3,-0.3 -67,-2.5 -69,-0.1 2,-0.4 0.317 99.4 92.9 -89.9 7.9 29.0 25.0 14.6 78 111 A R E < -b 10 0B 27 -3,-1.8 -67,-0.2 39,-0.2 -66,-0.1 -0.871 60.9-155.1-111.0 136.7 30.1 21.3 14.3 79 112 A S E S- 0 0 0 -69,-2.5 2,-0.3 -2,-0.4 -67,-0.2 0.766 74.1 -10.7 -74.8 -30.5 28.7 18.3 16.3 80 113 A S E -b 12 0B 0 -69,-1.5 -67,-0.5 -70,-0.3 2,-0.3 -0.873 58.3-121.0-155.0-177.9 31.7 16.1 15.9 81 114 A F E -bd 13 123B 0 41,-1.9 43,-3.4 -2,-0.3 2,-0.4 -0.988 18.8-170.3-142.3 133.1 35.0 15.4 14.2 82 115 A V E +bd 14 124B 0 -69,-2.7 -67,-2.8 -2,-0.3 2,-0.4 -0.983 4.4 179.7-123.6 134.4 36.0 12.4 12.1 83 116 A C E -bd 15 125B 0 41,-2.9 43,-2.9 -2,-0.4 2,-0.5 -0.985 7.8-165.3-133.9 123.6 39.5 11.6 10.8 84 117 A V E -bd 16 126B 0 -69,-3.4 -67,-2.9 -2,-0.4 2,-0.5 -0.940 3.4-161.5-110.3 128.6 40.2 8.5 8.8 85 118 A L E -bd 17 127B 1 41,-3.2 43,-2.8 -2,-0.5 2,-0.6 -0.951 8.9-179.3-115.0 120.6 43.8 7.3 8.3 86 119 A L E +bd 18 128B 0 -69,-2.6 -67,-2.6 -2,-0.5 2,-0.3 -0.930 40.0 90.2-121.3 102.0 44.6 4.9 5.5 87 120 A S S S- 0 0 3 41,-1.9 43,-0.4 -2,-0.6 2,-0.1 -0.940 77.2 -57.4-166.4-178.0 48.2 3.9 5.4 88 121 A H - 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