==== 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 4EHN . 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 . 237 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11457.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 175 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 15.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 8.9 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 . 25 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 23.2 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 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 . 1 3 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 . 1 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 34 A D 0 0 99 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -10.2 21.6 35.8 40.6 2 35 A N + 0 0 133 227,-0.1 228,-2.8 2,-0.1 2,-0.4 0.583 360.0 53.9 -86.5 -13.5 25.0 34.8 41.9 3 36 A S B S-a 230 0A 51 226,-0.3 228,-0.2 228,-0.0 3,-0.0 -0.934 91.3-100.5-127.4 148.0 23.8 34.1 45.4 4 37 A Y - 0 0 9 226,-2.7 2,-0.6 -2,-0.4 228,-0.3 -0.348 42.9-105.8 -60.7 141.1 21.1 32.0 46.9 5 38 A K + 0 0 104 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.599 45.6 169.6 -67.1 115.1 17.9 33.8 47.9 6 39 A M + 0 0 26 -2,-0.6 -1,-0.1 1,-0.1 73,-0.1 0.048 52.3 87.3-121.0 23.8 18.1 33.9 51.7 7 40 A D + 0 0 116 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.010 50.8 130.2-117.2 29.9 15.2 36.3 52.5 8 41 A Y S S- 0 0 74 2,-0.2 71,-0.1 -3,-0.2 70,-0.1 -0.299 82.2 -92.4 -61.6 164.1 12.4 33.7 52.6 9 42 A P S S+ 0 0 109 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.830 112.8 32.1 -53.7 -33.2 10.3 34.2 55.8 10 43 A E E -b 78 0B 79 67,-2.2 69,-2.0 1,-0.1 -2,-0.2 -0.952 69.4-140.0-127.1 143.4 12.5 31.6 57.6 11 44 A M E - 0 0 20 38,-0.8 69,-1.5 -2,-0.3 2,-0.2 0.868 62.1-116.7 -64.4 -37.8 16.2 30.7 57.3 12 45 A G E -b 80 0B 2 37,-0.4 39,-2.6 67,-0.2 -1,-0.2 -0.726 36.9 -40.6 131.1-178.2 15.2 27.1 57.7 13 46 A L E -bc 81 51B 0 67,-0.6 69,-2.4 -2,-0.2 2,-0.5 -0.578 34.3-161.5 -81.3 144.7 15.6 24.1 59.9 14 47 A C E -bc 82 52B 0 37,-2.4 39,-2.6 -2,-0.2 2,-0.6 -0.919 12.5-166.4-122.8 103.8 18.8 23.1 61.6 15 48 A I E -bc 83 53B 0 67,-2.8 69,-3.3 -2,-0.5 2,-0.6 -0.805 2.2-168.0 -91.2 121.8 18.5 19.4 62.6 16 49 A I E -bc 84 54B 0 37,-2.9 39,-2.9 -2,-0.6 2,-0.7 -0.947 4.6-166.7-114.0 114.9 21.3 18.4 65.0 17 50 A I E -bc 85 55B 2 67,-3.1 69,-2.7 -2,-0.6 2,-0.7 -0.897 7.8-171.6-102.5 114.6 21.6 14.6 65.7 18 51 A N E -bc 86 56B 2 37,-3.2 39,-2.3 -2,-0.7 2,-0.8 -0.860 4.0-174.6-113.9 98.8 23.9 14.1 68.7 19 52 A N + 0 0 1 67,-2.7 3,-0.1 -2,-0.7 76,-0.1 -0.840 22.1 147.0-100.8 112.5 24.8 10.5 69.3 20 53 A K + 0 0 59 -2,-0.8 11,-2.2 1,-0.2 2,-0.5 0.785 59.8 47.1-108.0 -44.0 26.8 10.1 72.5 21 54 A N - 0 0 74 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.916 66.8-162.7-113.5 130.2 25.9 6.7 74.0 22 55 A F - 0 0 20 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.780 33.4 -89.6-114.4 151.4 25.8 3.5 71.9 23 56 A H >>> - 0 0 98 74,-2.9 3,-1.7 -2,-0.3 4,-0.6 -0.334 37.8-123.6 -56.7 136.5 24.2 0.1 72.6 24 57 A K G >45S+ 0 0 119 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.835 107.3 62.8 -50.7 -39.3 26.6 -2.1 74.4 25 58 A S G 345S+ 0 0 126 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.740 94.8 60.3 -65.3 -23.0 26.4 -4.8 71.7 26 59 A T G <45S- 0 0 47 -3,-1.7 -1,-0.3 71,-0.2 -2,-0.2 0.717 97.1-138.9 -73.4 -22.6 27.8 -2.5 69.0 27 60 A G T <<5 + 0 0 65 -3,-1.4 2,-0.3 -4,-0.6 -3,-0.1 0.583 50.5 147.8 72.7 10.1 31.1 -2.1 71.0 28 61 A M < - 0 0 40 -5,-0.5 -6,-0.4 69,-0.2 -1,-0.3 -0.608 46.2-121.2 -82.2 137.1 31.1 1.6 70.2 29 62 A T - 0 0 87 -2,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.390 28.9 -98.5 -76.8 152.2 32.6 3.9 72.8 30 63 A S - 0 0 55 1,-0.1 2,-1.1 -2,-0.1 -9,-0.2 -0.412 33.5-127.1 -66.8 144.1 30.8 6.8 74.4 31 64 A R > - 0 0 0 -11,-2.2 3,-2.2 -2,-0.1 4,-0.2 -0.515 26.4-163.8-100.9 69.5 31.6 10.1 72.7 32 65 A S T 3 S+ 0 0 46 -2,-1.1 136,-0.1 1,-0.3 138,-0.1 -0.204 74.5 29.8 -53.3 133.6 32.7 12.4 75.6 33 66 A G T >> S+ 0 0 9 135,-0.1 4,-1.4 134,-0.1 3,-0.5 0.171 85.1 108.1 101.5 -17.1 32.6 16.0 74.6 34 67 A T H <> S+ 0 0 0 -3,-2.2 4,-2.5 1,-0.2 5,-0.2 0.815 72.0 60.8 -67.6 -26.7 29.8 15.7 72.0 35 68 A D H 3> S+ 0 0 73 -4,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.872 101.0 55.0 -66.2 -34.3 27.4 17.5 74.2 36 69 A V H <> S+ 0 0 66 -3,-0.5 4,-2.2 1,-0.2 -1,-0.2 0.914 109.7 47.1 -61.3 -44.5 29.7 20.6 74.1 37 70 A D H X S+ 0 0 0 -4,-1.4 4,-2.8 2,-0.2 5,-0.2 0.926 111.0 50.4 -60.1 -46.7 29.5 20.4 70.3 38 71 A A H X S+ 0 0 5 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.896 113.1 45.8 -64.8 -39.8 25.7 20.0 70.3 39 72 A A H X S+ 0 0 61 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.890 112.7 50.4 -66.9 -41.3 25.2 23.0 72.6 40 73 A N H X S+ 0 0 57 -4,-2.2 4,-2.7 -5,-0.2 -2,-0.2 0.924 112.6 47.2 -62.9 -45.1 27.7 25.2 70.6 41 74 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 5,-0.3 0.899 108.8 54.2 -63.8 -42.3 25.9 24.3 67.4 42 75 A R H X S+ 0 0 120 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.932 113.9 41.5 -58.1 -45.3 22.5 25.0 68.8 43 76 A E H X S+ 0 0 84 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.914 114.1 52.1 -70.0 -42.0 23.6 28.5 69.9 44 77 A T H X S+ 0 0 12 -4,-2.7 4,-0.8 1,-0.2 -2,-0.2 0.938 114.8 40.6 -61.4 -48.2 25.5 29.2 66.7 45 78 A F H <>S+ 0 0 0 -4,-2.8 5,-2.5 1,-0.2 -1,-0.2 0.796 109.4 60.0 -76.2 -25.1 22.6 28.4 64.5 46 79 A R H ><5S+ 0 0 133 -4,-1.8 3,-1.8 -5,-0.3 -1,-0.2 0.931 104.1 51.4 -59.8 -45.7 20.1 30.1 66.7 47 80 A N H 3<5S+ 0 0 79 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.728 105.3 55.5 -65.1 -22.2 22.0 33.3 66.2 48 81 A L T 3<5S- 0 0 25 -4,-0.8 -1,-0.3 -5,-0.1 -2,-0.2 0.366 122.3-109.8 -90.3 4.6 21.8 32.7 62.4 49 82 A K T < 5 + 0 0 159 -3,-1.8 -38,-0.8 1,-0.3 -37,-0.4 0.728 66.4 149.9 72.4 28.3 18.0 32.5 62.8 50 83 A Y < - 0 0 11 -5,-2.5 2,-1.0 -39,-0.2 -1,-0.3 -0.654 55.0-118.6 -84.2 147.2 17.6 28.8 62.1 51 84 A E E -c 13 0B 85 -39,-2.6 -37,-2.4 -2,-0.3 2,-0.4 -0.782 41.5-153.8 -81.9 102.6 14.9 26.8 63.8 52 85 A V E -c 14 0B 26 -2,-1.0 2,-0.5 -39,-0.2 -37,-0.2 -0.653 19.1-175.4 -91.3 132.6 17.1 24.4 65.7 53 86 A R E -c 15 0B 72 -39,-2.6 -37,-2.9 -2,-0.4 2,-0.4 -0.973 9.7-159.4-123.6 116.3 15.9 20.9 66.7 54 87 A N E -c 16 0B 42 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.808 9.0-175.7 -94.2 131.6 18.3 18.9 68.8 55 88 A K E -c 17 0B 90 -39,-2.9 -37,-3.2 -2,-0.4 2,-0.4 -0.990 8.7-156.2-125.7 136.4 17.9 15.1 68.9 56 89 A N E -c 18 0B 89 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.932 59.9 -5.7-119.9 139.5 20.0 12.8 71.2 57 90 A D S S- 0 0 58 -39,-2.3 2,-0.4 -2,-0.4 -1,-0.2 0.931 75.1-177.7 53.3 60.2 21.0 9.2 71.0 58 91 A L - 0 0 12 -3,-0.2 39,-2.1 1,-0.1 -1,-0.2 -0.735 21.9-128.9 -91.5 137.0 18.9 8.1 68.0 59 92 A T > - 0 0 25 -2,-0.4 4,-2.6 37,-0.3 5,-0.2 -0.275 33.6-102.2 -68.9 165.2 18.8 4.5 66.7 60 93 A R H > S+ 0 0 98 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.899 126.3 51.4 -55.6 -38.2 19.5 3.8 63.0 61 94 A E H > S+ 0 0 112 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.919 109.5 48.3 -66.9 -43.6 15.7 3.4 62.6 62 95 A E H > S+ 0 0 92 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.857 109.0 53.9 -65.9 -37.2 15.0 6.7 64.3 63 96 A I H X S+ 0 0 1 -4,-2.6 4,-2.3 2,-0.2 5,-0.2 0.951 111.6 44.5 -61.1 -47.6 17.6 8.5 62.2 64 97 A V H X S+ 0 0 21 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.926 115.3 47.9 -64.1 -43.9 16.0 7.3 59.0 65 98 A E H X S+ 0 0 119 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.890 112.0 49.3 -64.7 -39.3 12.5 8.0 60.2 66 99 A L H X S+ 0 0 31 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.923 112.9 46.9 -66.2 -44.3 13.4 11.6 61.4 67 100 A M H X S+ 0 0 0 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.906 112.8 49.1 -64.0 -44.2 15.1 12.4 58.1 68 101 A R H X S+ 0 0 97 -4,-2.4 4,-1.0 -5,-0.2 -2,-0.2 0.950 113.0 47.4 -59.8 -51.2 12.2 11.0 56.0 69 102 A D H >< S+ 0 0 79 -4,-2.6 3,-0.6 1,-0.2 4,-0.4 0.907 112.5 48.7 -58.1 -45.4 9.7 13.0 58.1 70 103 A V H >< S+ 0 0 1 -4,-2.7 3,-1.5 1,-0.2 -1,-0.2 0.911 108.2 54.5 -62.4 -40.3 11.7 16.2 57.9 71 104 A S H 3< S+ 0 0 8 -4,-2.4 -1,-0.2 1,-0.3 46,-0.2 0.727 105.4 55.3 -66.6 -18.5 12.0 15.8 54.1 72 105 A K T << S+ 0 0 152 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.445 86.3 103.1 -96.1 -0.8 8.2 15.6 53.9 73 106 A E S < S- 0 0 54 -3,-1.5 2,-0.9 -4,-0.4 44,-0.2 -0.341 86.2-102.1 -70.7 160.9 7.6 18.9 55.6 74 107 A D + 0 0 116 1,-0.1 3,-0.4 -2,-0.1 -1,-0.1 -0.794 41.7 173.7 -87.9 105.3 6.7 21.9 53.6 75 108 A H > + 0 0 0 -2,-0.9 3,-2.1 1,-0.2 -1,-0.1 0.166 41.0 117.1 -96.6 18.3 9.9 24.0 53.3 76 109 A S T 3 S+ 0 0 63 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.829 78.8 44.6 -57.2 -36.9 8.3 26.5 50.9 77 110 A K T 3 S+ 0 0 61 -3,-0.4 -67,-2.2 -69,-0.1 2,-0.4 0.305 100.2 91.9 -90.4 10.7 8.8 29.4 53.3 78 111 A R E < -b 10 0B 28 -3,-2.1 -67,-0.2 39,-0.2 -66,-0.2 -0.857 61.9-153.1-113.1 141.6 12.3 28.3 54.2 79 112 A S E S- 0 0 0 -69,-2.0 2,-0.3 -2,-0.4 -67,-0.2 0.779 72.9 -11.8 -79.9 -30.3 15.6 29.5 52.6 80 113 A S E -b 12 0B 0 -69,-1.5 -67,-0.6 -70,-0.2 2,-0.4 -0.886 58.4-121.7-157.5 178.3 17.7 26.5 53.3 81 114 A F E -bd 13 123B 0 41,-2.0 43,-3.0 -2,-0.3 2,-0.4 -0.995 19.2-169.3-140.0 135.2 18.1 23.3 55.2 82 115 A V E -bd 14 124B 0 -69,-2.4 -67,-2.8 -2,-0.4 2,-0.4 -0.990 4.5-178.6-126.7 132.6 20.9 22.3 57.6 83 116 A C E -bd 15 125B 0 41,-2.8 43,-2.9 -2,-0.4 2,-0.5 -0.997 6.5-166.6-127.2 127.5 21.6 18.8 59.1 84 117 A V E -bd 16 126B 0 -69,-3.3 -67,-3.1 -2,-0.4 2,-0.5 -0.965 3.2-164.9-114.9 125.8 24.4 18.2 61.6 85 118 A L E -bd 17 127B 1 41,-2.7 43,-2.9 -2,-0.5 2,-0.5 -0.945 6.9-178.1-113.0 123.1 25.4 14.7 62.4 86 119 A L E +bd 18 128B 1 -69,-2.7 -67,-2.7 -2,-0.5 2,-0.3 -0.942 39.5 90.4-121.7 108.3 27.6 14.0 65.4 87 120 A S S S- 0 0 3 41,-2.4 43,-0.3 -2,-0.5 2,-0.2 -0.953 77.1 -60.1-168.7-178.0 28.5 10.3 65.8 88 121 A H + 0 0 16 -2,-0.3 7,-2.5 7,-0.2 2,-0.3 -0.487 61.6 163.2 -71.2 159.7 30.9 7.5 65.0 89 122 A G E -G 94 0C 11 150,-1.3 43,-0.3 5,-0.2 2,-0.3 -0.980 28.2-161.8-162.3 172.0 31.3 6.8 61.4 90 123 A E E > -G 93 0C 104 3,-1.4 3,-2.9 -2,-0.3 42,-0.2 -0.861 62.6 -32.4-145.9-173.9 33.3 5.2 58.6 91 124 A A T 3 S- 0 0 71 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.167 130.4 -12.5 -47.6 116.2 33.4 5.6 54.8 92 125 A G T 3 S+ 0 0 50 1,-0.2 11,-2.5 10,-0.1 12,-0.5 0.548 119.8 100.5 73.0 10.1 29.9 6.7 53.7 93 126 A I E < -GH 90 102C 32 -3,-2.9 -3,-1.4 9,-0.2 2,-0.4 -0.967 48.2-169.2-137.7 139.2 28.4 5.7 57.0 94 127 A I E -GH 89 101C 2 7,-2.6 7,-2.7 -2,-0.4 2,-0.5 -0.975 31.1-120.0-119.7 143.0 27.1 7.4 60.2 95 128 A F E - 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