==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE, APOPTOSIS 10-JUN-08 3DEI . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.WU,J.DU,J.LI,J.DING . 933 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36260.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 665 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 128 13.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 9.1 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 . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.9 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 . 88 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 92 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 214 22.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.6 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 2 2 0 0 0 0 2 0 7 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 11 1 1 0 7 8 0 0 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 . 9 6 4 3 3 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 2 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 0 142 0, 0.0 4,-0.0 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 95.5 -19.9 -5.7 10.0 2 35 A N + 0 0 81 225,-0.1 226,-1.8 2,-0.1 2,-0.3 0.881 360.0 30.8 -90.7 -46.7 -23.4 -4.0 9.9 3 36 A S B S-a 228 0A 42 224,-0.3 226,-0.2 1,-0.1 -1,-0.1 -0.783 90.8 -87.3-117.7 159.7 -23.1 -0.5 8.5 4 37 A Y - 0 0 14 224,-3.3 2,-0.8 -2,-0.3 226,-0.2 -0.245 41.5-109.6 -64.1 151.5 -20.7 1.0 5.9 5 38 A K + 0 0 107 74,-0.1 3,-0.2 1,-0.1 -1,-0.1 -0.779 42.9 170.0 -79.5 113.2 -17.4 2.4 7.0 6 39 A M + 0 0 7 -2,-0.8 73,-0.1 226,-0.2 -1,-0.1 -0.065 50.3 92.8-114.0 31.2 -18.0 6.2 6.6 7 40 A D + 0 0 94 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.151 48.6 131.0-117.2 14.8 -14.8 7.3 8.4 8 41 A Y S S- 0 0 71 2,-0.2 70,-0.1 -3,-0.2 71,-0.1 -0.073 81.4 -91.4 -54.2 165.3 -12.2 7.6 5.5 9 42 A P S S+ 0 0 99 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.775 114.5 25.2 -51.6 -26.7 -10.2 10.8 5.1 10 43 A E B -b 78 0B 89 67,-1.9 69,-2.1 1,-0.1 -2,-0.2 -0.984 66.8-137.9-139.9 148.7 -13.1 12.0 2.9 11 44 A M - 0 0 18 38,-0.7 69,-3.1 -2,-0.3 2,-0.2 0.951 61.8-117.7 -63.5 -50.7 -16.8 11.3 2.3 12 45 A G - 0 0 2 37,-0.4 39,-2.0 67,-0.2 -1,-0.2 -0.736 35.5 -45.2 132.7 175.5 -16.3 11.4 -1.4 13 46 A L E -c 51 0C 0 67,-0.3 69,-2.3 -2,-0.2 2,-0.3 -0.383 32.1-160.3 -79.3 156.6 -17.4 13.3 -4.5 14 47 A C E -cd 52 82C 0 37,-1.7 39,-2.9 67,-0.2 69,-0.2 -0.811 11.6-169.2-134.3 87.0 -20.9 14.4 -5.4 15 48 A I E -cd 53 83C 0 67,-1.7 69,-2.9 -2,-0.3 2,-0.4 -0.559 3.9-165.1 -71.3 148.8 -21.1 15.2 -9.1 16 49 A I E -cd 54 84C 0 37,-2.0 39,-2.0 67,-0.2 2,-0.8 -0.916 6.5-162.6-141.4 105.2 -24.4 16.9 -10.0 17 50 A I E -cd 55 85C 2 67,-3.2 69,-2.8 -2,-0.4 2,-0.6 -0.854 13.7-178.0 -97.0 108.2 -25.4 17.1 -13.7 18 51 A N E -cd 56 86C 1 37,-2.7 39,-1.7 -2,-0.8 2,-0.7 -0.902 6.2-168.2-112.0 104.1 -28.0 19.8 -14.0 19 52 A N + 0 0 0 67,-2.6 12,-0.2 -2,-0.6 69,-0.1 -0.806 22.2 152.3-101.8 108.8 -29.4 20.3 -17.5 20 53 A K + 0 0 62 -2,-0.7 11,-1.9 1,-0.2 2,-0.4 0.839 60.7 45.5-101.2 -41.0 -31.5 23.5 -18.0 21 54 A N - 0 0 81 9,-0.2 2,-0.2 10,-0.1 -1,-0.2 -0.922 66.6-164.3-113.8 133.7 -31.3 24.4 -21.7 22 55 A F - 0 0 27 -2,-0.4 76,-0.2 6,-0.3 75,-0.1 -0.731 28.9 -86.0-116.8 161.2 -31.6 22.0 -24.6 23 56 A H > - 0 0 85 74,-2.1 3,-1.2 -2,-0.2 4,-0.3 -0.303 28.7-125.8 -66.9 147.4 -30.8 22.1 -28.3 24 57 A K G > S+ 0 0 153 1,-0.3 3,-0.7 2,-0.2 -1,-0.1 0.786 109.3 64.7 -60.6 -29.5 -33.2 23.5 -30.9 25 58 A S G 3 S+ 0 0 110 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.065 96.2 59.9 -82.4 23.8 -32.9 20.2 -32.8 26 59 A T G < S- 0 0 35 -3,-1.2 -1,-0.2 2,-0.2 -2,-0.2 0.536 86.7-138.5-126.8 -16.9 -34.5 18.3 -29.9 27 60 A G < + 0 0 54 -3,-0.7 -3,-0.1 -4,-0.3 -2,-0.1 0.157 59.7 138.5 70.4 -20.5 -38.0 19.8 -29.3 28 61 A M - 0 0 66 -5,-0.2 -6,-0.3 69,-0.1 -1,-0.2 -0.308 49.6-135.1 -58.8 128.2 -37.1 19.5 -25.6 29 62 A T - 0 0 42 -3,-0.1 2,-0.2 1,-0.1 -1,-0.1 -0.429 29.1 -89.4 -85.3 162.9 -38.2 22.5 -23.6 30 63 A S - 0 0 54 -2,-0.1 2,-1.7 1,-0.1 -9,-0.2 -0.513 34.7-121.4 -81.5 139.0 -36.0 24.2 -21.1 31 64 A R > - 0 0 4 -11,-1.9 3,-1.6 -2,-0.2 4,-0.2 -0.534 33.2-150.9 -85.0 81.0 -36.2 22.9 -17.5 32 65 A S T 3 S+ 0 0 48 -2,-1.7 649,-0.3 1,-0.2 650,-0.1 -0.217 71.7 8.8 -58.6 132.0 -37.2 26.1 -15.6 33 66 A G T >> S+ 0 0 23 647,-0.1 3,-0.8 134,-0.1 4,-0.6 0.511 83.3 126.4 80.8 6.2 -36.2 26.5 -12.0 34 67 A T H X> + 0 0 0 -3,-1.6 4,-2.2 1,-0.2 3,-0.7 0.818 64.7 66.9 -63.9 -30.8 -33.8 23.4 -12.0 35 68 A D H 3> S+ 0 0 63 1,-0.2 4,-3.0 -4,-0.2 5,-0.3 0.861 91.0 64.9 -57.3 -34.0 -31.0 25.6 -10.7 36 69 A V H <> S+ 0 0 59 -3,-0.8 4,-2.2 1,-0.2 -1,-0.2 0.889 107.0 40.6 -54.8 -43.0 -33.0 25.9 -7.5 37 70 A D H S+ 0 0 1 -4,-2.5 5,-2.7 1,-0.2 -1,-0.2 0.818 109.6 59.7 -72.3 -29.8 -24.1 17.5 0.3 46 79 A R H ><5S+ 0 0 135 -4,-2.2 3,-2.6 -5,-0.3 -1,-0.2 0.932 101.8 54.1 -53.9 -50.2 -21.4 20.1 1.2 47 80 A N H 3<5S+ 0 0 46 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.753 103.1 56.5 -58.5 -23.5 -22.8 20.0 4.8 48 81 A L T 3<5S- 0 0 27 -4,-0.8 -1,-0.3 -3,-0.1 -2,-0.2 0.424 125.0-109.6 -87.7 6.1 -22.3 16.2 4.6 49 82 A K T < 5 + 0 0 166 -3,-2.6 -38,-0.7 1,-0.3 -37,-0.4 0.664 66.1 154.5 74.5 21.1 -18.7 17.0 3.8 50 83 A Y < - 0 0 8 -5,-2.7 2,-1.4 -39,-0.2 -1,-0.3 -0.562 53.3-121.3 -76.8 143.3 -18.9 15.9 0.2 51 84 A E E -c 13 0C 83 -39,-2.0 -37,-1.7 -2,-0.2 2,-0.3 -0.690 42.5-155.0 -77.6 86.8 -16.5 17.2 -2.5 52 85 A V E -c 14 0C 15 -2,-1.4 2,-0.5 -39,-0.2 -37,-0.2 -0.491 14.7-167.3 -82.2 132.1 -19.4 18.6 -4.6 53 86 A R E -c 15 0C 70 -39,-2.9 -37,-2.0 -2,-0.3 2,-0.2 -0.888 6.1-157.4-122.0 107.3 -18.9 19.1 -8.3 54 87 A N E +c 16 0C 48 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.534 12.3 178.1 -79.6 138.2 -21.5 21.1 -10.3 55 88 A K E -c 17 0C 97 -39,-2.0 -37,-2.7 -2,-0.2 2,-0.3 -0.984 9.3-159.4-138.9 130.8 -21.9 20.7 -14.0 56 89 A N E -c 18 0C 84 -2,-0.4 -37,-0.2 -39,-0.2 -39,-0.0 -0.852 61.4 -6.0-111.8 147.6 -24.5 22.5 -16.2 57 90 A D S S+ 0 0 48 -39,-1.7 2,-0.2 -2,-0.3 -1,-0.2 0.816 75.2 179.6 45.3 52.4 -26.0 21.8 -19.7 58 91 A L - 0 0 16 -3,-0.2 39,-2.1 1,-0.1 -1,-0.2 -0.562 23.3-130.6 -79.4 143.8 -23.9 18.8 -20.6 59 92 A T > - 0 0 24 37,-0.3 4,-2.4 -2,-0.2 5,-0.1 -0.379 33.9-100.4 -76.6 172.0 -24.4 17.0 -23.9 60 93 A R H > S+ 0 0 98 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.870 126.6 49.2 -62.1 -36.1 -24.8 13.2 -23.9 61 94 A E H > S+ 0 0 97 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.946 109.7 50.8 -70.5 -45.6 -21.1 12.9 -24.9 62 95 A E H > S+ 0 0 91 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.892 111.7 49.0 -54.4 -43.1 -20.0 15.3 -22.2 63 96 A I H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.967 112.6 45.2 -64.1 -55.5 -22.0 13.2 -19.6 64 97 A V H X S+ 0 0 41 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.908 116.9 48.0 -50.7 -46.2 -20.6 9.9 -20.7 65 98 A E H X S+ 0 0 100 -4,-2.7 4,-1.5 2,-0.2 -1,-0.2 0.801 109.2 51.2 -70.9 -32.6 -17.1 11.4 -20.8 66 99 A L H X S+ 0 0 27 -4,-2.3 4,-2.6 -5,-0.2 -1,-0.2 0.925 111.8 47.6 -70.9 -40.9 -17.4 13.1 -17.4 67 100 A M H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.923 107.7 55.4 -66.2 -43.6 -18.4 9.9 -15.8 68 101 A R H < S+ 0 0 111 -4,-2.3 4,-0.4 -5,-0.2 -1,-0.2 0.886 112.3 43.6 -55.3 -43.8 -15.6 7.9 -17.4 69 102 A D H >X S+ 0 0 62 -4,-1.5 3,-1.8 2,-0.2 4,-0.9 0.965 113.1 49.2 -63.2 -59.5 -13.0 10.3 -16.0 70 103 A V H >< S+ 0 0 0 -4,-2.6 3,-0.6 1,-0.3 -2,-0.2 0.854 112.1 50.5 -50.2 -39.8 -14.6 10.5 -12.5 71 104 A S T 3< S+ 0 0 10 -4,-2.8 -1,-0.3 1,-0.2 -2,-0.2 0.643 106.3 56.4 -70.6 -19.0 -14.7 6.7 -12.5 72 105 A K T <4 S+ 0 0 153 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.2 0.542 90.3 97.7 -91.7 -9.4 -11.0 6.6 -13.5 73 106 A E S << S- 0 0 57 -4,-0.9 2,-0.8 -3,-0.6 44,-0.2 -0.210 87.6 -97.6 -70.8 168.7 -10.0 8.7 -10.5 74 107 A D + 0 0 105 1,-0.1 3,-0.4 42,-0.1 -1,-0.1 -0.805 38.8 174.6 -98.1 109.6 -8.6 7.2 -7.3 75 108 A H > + 0 0 0 -2,-0.8 3,-2.9 1,-0.2 -1,-0.1 0.395 42.2 115.4 -98.0 4.2 -11.3 6.8 -4.7 76 109 A S T 3 S+ 0 0 46 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.674 81.0 43.3 -44.2 -34.5 -9.2 4.9 -2.0 77 110 A K T 3 S+ 0 0 117 -3,-0.4 -67,-1.9 -69,-0.1 2,-0.4 0.351 100.3 95.7 -98.3 5.3 -9.4 7.7 0.6 78 111 A R B < -b 10 0B 22 -3,-2.9 -67,-0.2 39,-0.2 -66,-0.2 -0.822 60.5-155.4-105.2 138.8 -13.1 8.2 -0.1 79 112 A S S S- 0 0 1 -69,-2.1 -67,-0.2 -2,-0.4 2,-0.2 0.865 71.3 -15.3 -75.3 -45.6 -16.0 6.6 1.9 80 113 A S - 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