==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-APR-12 4EHA . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.WALTERS,J.L.SCHIPPER,P.D.SWARTZ,C.MATTOS,A.C.CLARK . 472 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18088.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 358 75.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 15.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 51 10.8 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 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 22.7 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 1 0 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 . 2 2 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 . 3 7 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 . 3 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 0 111 0, 0.0 228,-2.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -61.3 22.2 3.7 29.8 2 36 A S B -a 229 0A 51 226,-0.3 228,-0.2 228,-0.0 3,-0.0 -0.901 360.0 -98.7-129.0 147.6 20.6 0.3 30.2 3 37 A Y - 0 0 12 226,-2.3 2,-0.7 -2,-0.3 228,-0.3 -0.345 45.1-103.9 -59.8 143.7 17.2 -1.1 31.0 4 38 A K + 0 0 112 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.612 46.0 169.1 -69.3 112.3 16.6 -2.3 34.6 5 39 A M + 0 0 27 -2,-0.7 73,-0.2 1,-0.1 -1,-0.1 0.157 53.1 88.2-113.7 17.8 16.8 -6.1 34.3 6 40 A D + 0 0 119 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.031 50.2 129.3-110.2 30.3 16.9 -6.9 38.0 7 41 A Y S S- 0 0 75 2,-0.2 71,-0.2 -3,-0.2 70,-0.1 -0.379 81.7 -96.8 -64.4 161.7 13.1 -7.1 38.7 8 42 A P S S+ 0 0 111 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.767 111.4 38.4 -60.3 -22.9 12.3 -10.3 40.5 9 43 A E E -b 77 0B 68 67,-2.1 69,-2.5 1,-0.1 -2,-0.2 -0.978 66.8-146.8-127.6 141.0 11.4 -11.9 37.2 10 44 A M E - 0 0 22 38,-0.8 69,-1.8 -2,-0.4 2,-0.2 0.868 60.2-121.0 -66.4 -36.1 13.0 -11.6 33.7 11 45 A G E -b 79 0B 1 37,-0.4 39,-2.6 67,-0.2 -1,-0.2 -0.687 35.6 -37.2 124.5-175.8 9.5 -12.0 32.3 12 46 A L E -bc 80 50B 0 67,-0.5 69,-2.3 -2,-0.2 2,-0.5 -0.516 33.9-160.1 -83.6 145.2 7.4 -14.2 30.0 13 47 A C E -bc 81 51B 0 37,-2.3 39,-2.7 -2,-0.2 2,-0.6 -0.932 13.0-164.8-122.3 104.7 8.6 -15.8 26.8 14 48 A I E -bc 82 52B 1 67,-3.0 69,-3.5 -2,-0.5 2,-0.6 -0.816 3.5-168.8 -90.4 120.2 5.5 -16.7 24.7 15 49 A I E -bc 83 53B 0 37,-2.8 39,-2.7 -2,-0.6 2,-0.7 -0.943 5.0-166.4-112.4 117.5 6.4 -19.2 21.9 16 50 A I E -bc 84 54B 3 67,-3.1 69,-2.6 -2,-0.6 2,-0.7 -0.914 7.5-170.7-105.4 116.2 3.7 -19.7 19.2 17 51 A N E -bc 85 55B 2 37,-3.2 39,-2.2 -2,-0.7 2,-0.8 -0.851 4.8-176.4-115.4 95.6 4.6 -22.8 17.2 18 52 A N + 0 0 0 67,-2.9 3,-0.1 -2,-0.7 76,-0.1 -0.819 21.2 146.9 -99.4 108.9 2.4 -23.3 14.1 19 53 A K + 0 0 60 -2,-0.8 11,-2.3 1,-0.3 2,-0.4 0.814 60.4 44.0-105.9 -44.8 3.3 -26.5 12.3 20 54 A N - 0 0 78 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.919 66.8-162.0-117.4 131.6 0.1 -27.9 10.8 21 55 A F - 0 0 22 -2,-0.4 76,-0.2 6,-0.4 75,-0.1 -0.771 34.2 -86.9-115.3 153.3 -2.5 -25.8 9.0 22 56 A H >>> - 0 0 98 74,-2.6 3,-2.0 -2,-0.3 4,-0.7 -0.340 37.4-126.5 -59.0 133.6 -6.2 -26.4 8.1 23 57 A K G >45S+ 0 0 200 1,-0.3 3,-1.0 2,-0.2 -1,-0.1 0.807 106.2 63.6 -51.7 -35.1 -6.5 -28.3 4.8 24 58 A S G 345S+ 0 0 124 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.764 96.3 58.1 -66.6 -23.4 -8.8 -25.7 3.4 25 59 A T G <45S- 0 0 48 -3,-2.0 -1,-0.3 71,-0.2 -2,-0.2 0.756 97.3-139.3 -75.7 -26.1 -6.1 -23.0 3.6 26 60 A G T <<5 + 0 0 65 -3,-1.0 2,-0.3 -4,-0.7 -3,-0.1 0.567 49.2 148.5 77.3 9.8 -3.8 -25.0 1.4 27 61 A M < - 0 0 44 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.3 -0.600 45.6-117.0 -83.0 138.3 -0.8 -24.0 3.6 28 62 A T - 0 0 84 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 -0.285 28.0-100.1 -72.7 154.0 2.1 -26.5 3.9 29 63 A S - 0 0 48 -9,-0.1 2,-1.2 1,-0.1 -9,-0.2 -0.499 31.9-129.9 -70.2 140.8 3.2 -28.3 7.1 30 64 A R > - 0 0 0 -11,-2.3 3,-2.0 -2,-0.2 4,-0.2 -0.568 25.8-163.1 -99.9 72.9 6.3 -26.6 8.5 31 65 A S T 3 S+ 0 0 52 -2,-1.2 136,-0.1 1,-0.3 138,-0.1 -0.260 74.1 29.8 -57.3 133.8 8.7 -29.5 9.1 32 66 A G T >> S+ 0 0 12 134,-0.1 4,-1.4 135,-0.1 3,-0.7 0.187 84.0 110.8 100.5 -15.0 11.5 -28.6 11.5 33 67 A T H <> S+ 0 0 0 -3,-2.0 4,-2.5 1,-0.3 5,-0.1 0.848 71.1 60.1 -67.1 -30.8 9.5 -26.1 13.5 34 68 A D H 3> S+ 0 0 73 2,-0.2 4,-2.4 -4,-0.2 -1,-0.3 0.817 100.4 56.5 -62.6 -32.0 9.5 -28.3 16.6 35 69 A V H <> S+ 0 0 63 -3,-0.7 4,-2.5 2,-0.2 -1,-0.2 0.948 109.0 47.0 -62.0 -47.8 13.3 -28.2 16.6 36 70 A D H X S+ 0 0 0 -4,-1.4 4,-2.7 2,-0.2 5,-0.2 0.923 111.4 50.5 -55.4 -48.0 13.0 -24.3 16.7 37 71 A A H X S+ 0 0 5 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.916 113.2 44.7 -65.1 -40.7 10.4 -24.4 19.5 38 72 A A H X S+ 0 0 65 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.903 113.6 50.7 -66.3 -42.9 12.5 -26.8 21.7 39 73 A N H X S+ 0 0 23 -4,-2.5 4,-2.5 -5,-0.2 -2,-0.2 0.918 111.8 47.5 -60.6 -44.4 15.6 -24.8 21.1 40 74 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.3 0.886 108.4 54.9 -66.8 -38.2 13.9 -21.5 22.0 41 75 A R H X S+ 0 0 123 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.937 113.4 40.9 -61.9 -45.2 12.4 -23.0 25.1 42 76 A E H X S+ 0 0 89 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.923 113.9 52.7 -69.2 -46.5 15.8 -24.1 26.5 43 77 A T H X S+ 0 0 4 -4,-2.5 4,-0.7 1,-0.2 -2,-0.2 0.934 115.9 39.1 -55.0 -50.2 17.6 -21.0 25.4 44 78 A F H <>S+ 0 0 0 -4,-2.7 5,-2.6 1,-0.2 3,-0.3 0.819 110.9 57.4 -76.3 -29.9 15.1 -18.7 27.1 45 79 A R H ><5S+ 0 0 129 -4,-2.2 3,-1.8 -5,-0.3 -1,-0.2 0.913 105.2 53.4 -59.7 -42.0 14.7 -20.9 30.2 46 80 A N H 3<5S+ 0 0 86 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.731 104.8 53.8 -66.4 -22.7 18.5 -20.6 30.6 47 81 A L T 3<5S- 0 0 22 -4,-0.7 -1,-0.3 -3,-0.3 -2,-0.2 0.335 124.3-108.3 -91.3 6.0 18.0 -16.8 30.5 48 82 A K T < 5 + 0 0 148 -3,-1.8 -38,-0.8 1,-0.3 -37,-0.4 0.717 67.6 149.6 72.2 28.2 15.5 -17.2 33.3 49 83 A Y < - 0 0 10 -5,-2.6 2,-1.1 -39,-0.2 -1,-0.3 -0.654 54.5-119.6 -82.3 144.8 12.4 -16.4 31.3 50 84 A E E -c 12 0B 85 -39,-2.6 -37,-2.3 -2,-0.3 2,-0.3 -0.747 40.2-153.6 -82.0 101.1 9.1 -18.0 32.2 51 85 A V E -c 13 0B 26 -2,-1.1 2,-0.5 -39,-0.2 -37,-0.2 -0.592 18.5-174.9 -87.0 132.9 8.5 -19.9 28.9 52 86 A R E -c 14 0B 68 -39,-2.7 -37,-2.8 -2,-0.3 2,-0.4 -0.977 9.5-160.0-125.3 117.5 5.0 -20.8 27.6 53 87 A N E -c 15 0B 38 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.791 8.8-177.1 -95.3 134.1 4.8 -22.9 24.5 54 88 A K E -c 16 0B 96 -39,-2.7 -37,-3.2 -2,-0.4 2,-0.4 -1.000 9.7-156.6-129.0 132.5 1.6 -23.0 22.4 55 89 A N E -c 17 0B 88 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.887 61.3 -4.0-113.7 142.6 1.2 -25.2 19.3 56 90 A D S S- 0 0 59 -39,-2.2 2,-0.3 -2,-0.4 -1,-0.2 0.913 75.0-179.4 51.6 62.2 -1.1 -24.9 16.3 57 91 A L - 0 0 20 -3,-0.2 39,-2.2 1,-0.1 40,-0.2 -0.729 24.2-126.0 -94.2 140.0 -3.2 -21.9 17.2 58 92 A T > - 0 0 26 -2,-0.3 4,-2.2 37,-0.3 5,-0.2 -0.260 34.7-101.4 -68.2 167.5 -6.0 -20.5 15.1 59 93 A R H > S+ 0 0 102 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.871 126.6 50.6 -58.6 -34.4 -6.0 -16.8 14.1 60 94 A E H > S+ 0 0 104 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.876 109.3 48.7 -71.9 -38.1 -8.6 -16.3 16.9 61 95 A E H > S+ 0 0 96 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.830 109.0 54.4 -70.8 -32.9 -6.6 -18.2 19.5 62 96 A I H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.975 112.1 42.4 -62.8 -54.1 -3.5 -16.2 18.7 63 97 A V H X S+ 0 0 13 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.901 115.6 50.1 -58.0 -43.3 -5.2 -12.8 19.1 64 98 A E H X S+ 0 0 90 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.862 110.1 50.6 -67.2 -35.0 -7.0 -14.1 22.3 65 99 A L H X S+ 0 0 30 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.949 111.8 46.1 -65.5 -48.6 -3.7 -15.4 23.8 66 100 A M H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.857 112.7 50.4 -65.6 -37.6 -1.8 -12.1 23.2 67 101 A R H X S+ 0 0 103 -4,-2.2 4,-1.0 -5,-0.2 -1,-0.2 0.957 111.6 48.1 -62.4 -51.8 -4.7 -10.1 24.6 68 102 A D H >< S+ 0 0 86 -4,-2.3 3,-0.6 1,-0.2 4,-0.4 0.903 112.6 49.0 -52.7 -46.2 -4.9 -12.3 27.7 69 103 A V H >< S+ 0 0 1 -4,-2.7 3,-1.2 1,-0.2 -1,-0.2 0.886 108.0 53.7 -64.4 -38.6 -1.1 -12.0 28.2 70 104 A S H 3< S+ 0 0 4 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.695 105.2 56.8 -68.7 -18.2 -1.2 -8.2 27.8 71 105 A K T << S+ 0 0 143 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.506 86.4 101.8 -92.9 -6.2 -3.8 -8.1 30.5 72 106 A E S < S- 0 0 52 -3,-1.2 2,-0.9 -4,-0.4 44,-0.2 -0.263 85.6-102.1 -71.4 164.3 -1.6 -9.9 33.1 73 107 A D + 0 0 100 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.818 41.6 172.3 -90.9 107.6 0.2 -7.9 35.8 74 108 A H > + 0 0 0 -2,-0.9 3,-2.3 1,-0.2 -1,-0.1 0.174 38.9 119.1 -98.8 15.4 3.8 -7.6 34.6 75 109 A S T 3 S+ 0 0 53 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.806 78.7 44.1 -54.2 -33.3 4.9 -5.3 37.4 76 110 A K T 3 S+ 0 0 102 -3,-0.3 -67,-2.1 -69,-0.1 2,-0.4 0.330 98.6 93.4 -94.7 8.5 7.5 -7.7 38.8 77 111 A R E < -b 9 0B 26 -3,-2.3 -67,-0.2 39,-0.2 -66,-0.2 -0.854 61.4-152.7-110.8 136.9 8.9 -8.6 35.3 78 112 A S E S- 0 0 0 -69,-2.5 2,-0.3 -2,-0.4 -67,-0.2 0.794 73.0 -14.6 -72.3 -34.2 11.8 -6.9 33.6 79 113 A S E -b 11 0B 0 -69,-1.8 -67,-0.5 -70,-0.2 2,-0.3 -0.870 58.5-119.2-156.9-177.8 10.8 -7.5 30.0 80 114 A F E -bd 12 122B 0 41,-1.9 43,-3.0 -2,-0.3 2,-0.4 -0.994 18.5-169.4-144.1 136.6 8.5 -9.4 27.6 81 115 A V E -bd 13 123B 0 -69,-2.3 -67,-3.0 -2,-0.3 2,-0.4 -0.992 4.4-179.0-128.5 132.8 9.4 -11.8 24.8 82 116 A C E -bd 14 124B 0 41,-2.7 43,-2.9 -2,-0.4 2,-0.5 -0.993 6.5-167.1-129.8 124.2 7.1 -13.2 22.1 83 117 A V E -bd 15 125B 0 -69,-3.5 -67,-3.1 -2,-0.4 2,-0.5 -0.963 4.5-162.7-112.8 128.5 8.3 -15.7 19.4 84 118 A L E -bd 16 126B 2 41,-2.9 43,-2.8 -2,-0.5 2,-0.6 -0.938 7.6-176.9-114.7 122.0 6.2 -16.4 16.4 85 119 A L E +bd 17 127B 1 -69,-2.6 -67,-2.9 -2,-0.5 2,-0.3 -0.918 40.0 92.6-121.2 102.4 6.9 -19.5 14.3 86 120 A S S S- 0 0 2 41,-2.3 43,-0.3 -2,-0.6 2,-0.2 -0.941 75.7 -64.0-161.9-177.2 4.5 -19.7 11.3 87 121 A H + 0 0 14 -2,-0.3 7,-2.7 7,-0.2 2,-0.3 -0.500 60.0 166.5 -70.7 156.6 3.9 -19.0 7.6 88 122 A G E -M 93 0C 9 150,-1.4 43,-0.4 5,-0.2 2,-0.3 -0.972 31.9-151.8-159.1 178.7 3.6 -15.3 6.8 89 123 A E E > -M 92 0C 103 3,-1.4 3,-2.4 -2,-0.3 42,-0.2 -0.846 63.6 -51.5-140.0 173.7 3.5 -12.5 4.3 90 124 A E T 3 S- 0 0 87 -2,-0.3 40,-0.1 40,-0.3 3,-0.1 -0.326 129.8 -0.8 -53.0 121.6 4.6 -8.9 4.7 91 125 A G T 3 S+ 0 0 33 1,-0.2 11,-2.8 10,-0.1 12,-0.5 0.415 120.2 93.2 83.8 0.1 2.9 -7.6 7.8 92 126 A I E < -MN 89 101C 35 -3,-2.4 -3,-1.4 9,-0.3 2,-0.4 -0.949 49.6-168.4-137.7 139.3 1.1 -10.8 8.5 93 127 A I E -MN 88 100C 2 7,-2.5 7,-2.5 -2,-0.4 2,-0.5 -0.978 29.9-119.3-121.6 145.5 1.5 -14.1 10.4 94 128 A F E - 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