==== 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 3DEK . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.WU,J.DU,J.LI,J.DING . 936 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36855.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 683 73.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 132 14.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 9.4 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 . 4 0.4 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 . 103 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 217 23.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 3 0 0 0 0 0 1 9 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 0 0 0 6 8 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 . 7 9 4 5 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 . 5 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 0 146 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 173.3 -19.6 -5.3 10.2 2 35 A N + 0 0 55 226,-0.1 227,-3.1 1,-0.1 2,-0.4 0.635 360.0 58.3 -93.1 -15.8 -23.1 -4.0 9.6 3 36 A S B S-a 229 0A 34 225,-0.3 227,-0.2 227,-0.0 -1,-0.1 -0.930 87.1-108.2-125.1 135.7 -22.3 -0.4 8.7 4 37 A Y - 0 0 8 225,-2.6 2,-0.7 -2,-0.4 227,-0.3 -0.284 39.3-107.1 -60.0 142.9 -20.1 1.0 5.9 5 38 A K + 0 0 108 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.631 46.9 166.3 -70.8 111.9 -16.8 2.5 7.0 6 39 A M + 0 0 13 -2,-0.7 73,-0.2 228,-0.4 -1,-0.1 0.203 52.6 89.1-113.7 15.0 -17.3 6.3 6.7 7 40 A D + 0 0 90 227,-0.2 -1,-0.1 72,-0.1 4,-0.1 0.135 53.3 130.9-102.1 15.7 -14.3 7.4 8.7 8 41 A Y S S- 0 0 75 -3,-0.2 71,-0.1 2,-0.2 69,-0.1 -0.214 81.1 -96.3 -53.6 158.4 -11.9 7.5 5.7 9 42 A P S S+ 0 0 97 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.802 110.7 33.1 -53.4 -29.7 -9.9 10.8 5.4 10 43 A E E -b 78 0B 91 67,-2.2 69,-2.6 1,-0.1 -2,-0.2 -0.971 66.2-144.0-131.6 145.8 -12.6 12.0 2.9 11 44 A M E - 0 0 17 38,-0.7 69,-2.7 -2,-0.3 2,-0.3 0.959 59.3-118.9 -65.4 -52.6 -16.4 11.5 2.5 12 45 A G E -b 80 0B 2 37,-0.4 39,-2.7 67,-0.2 -1,-0.2 -0.827 33.7 -40.5 142.0-176.8 -16.1 11.5 -1.3 13 46 A L E -bc 81 51B 0 67,-0.5 69,-2.3 -2,-0.3 2,-0.4 -0.533 34.7-164.1 -77.8 145.1 -17.1 13.3 -4.5 14 47 A C E -bc 82 52B 0 37,-2.4 39,-2.3 -2,-0.2 2,-0.5 -0.905 11.0-168.6-126.6 103.9 -20.6 14.6 -5.1 15 48 A I E -bc 83 53B 1 67,-2.5 69,-3.4 -2,-0.4 2,-0.6 -0.822 1.3-166.2 -93.6 126.4 -21.0 15.3 -8.8 16 49 A I E -bc 84 54B 0 37,-2.3 39,-3.1 -2,-0.5 2,-0.8 -0.952 4.0-164.3-114.9 109.9 -24.1 17.2 -9.8 17 50 A I E -bc 85 55B 2 67,-2.8 69,-2.9 -2,-0.6 2,-0.6 -0.874 12.2-174.7 -95.7 111.5 -25.1 17.2 -13.5 18 51 A N E -bc 86 56B 1 37,-2.1 39,-2.3 -2,-0.8 2,-0.6 -0.919 3.5-174.1-113.1 104.1 -27.6 20.1 -13.9 19 52 A N + 0 0 0 67,-2.8 12,-0.1 -2,-0.6 3,-0.1 -0.905 22.2 146.2-106.6 118.5 -29.1 20.3 -17.4 20 53 A K + 0 0 59 -2,-0.6 11,-1.5 1,-0.2 2,-0.4 0.768 60.2 51.5-111.2 -50.2 -31.3 23.3 -18.1 21 54 A N - 0 0 79 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.804 66.7-165.1-101.5 133.0 -30.9 24.4 -21.7 22 55 A F - 0 0 26 -2,-0.4 76,-0.2 6,-0.3 75,-0.1 -0.821 28.4 -91.4-117.8 154.4 -31.2 21.9 -24.5 23 56 A H >> - 0 0 93 74,-3.0 3,-1.0 -2,-0.3 4,-0.5 -0.181 31.7-120.2 -62.1 156.5 -30.2 22.0 -28.2 24 57 A K G >4 S+ 0 0 143 1,-0.2 3,-1.1 2,-0.2 -1,-0.1 0.889 110.4 59.5 -64.4 -42.3 -32.7 23.2 -30.8 25 58 A S G 34 S+ 0 0 116 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.493 98.7 62.7 -67.9 -4.1 -32.6 19.9 -32.8 26 59 A T G <4 S- 0 0 42 -3,-1.0 -1,-0.2 71,-0.2 -2,-0.2 0.764 87.8-145.7 -89.2 -30.6 -33.9 18.1 -29.7 27 60 A G << + 0 0 62 -3,-1.1 2,-0.1 -4,-0.5 -3,-0.1 0.424 51.2 143.2 72.3 -0.7 -37.2 19.8 -29.3 28 61 A M - 0 0 48 -5,-0.4 -1,-0.3 69,-0.1 -6,-0.3 -0.458 46.7-128.0 -74.6 144.4 -36.6 19.5 -25.6 29 62 A T - 0 0 40 -2,-0.1 2,-0.3 -3,-0.1 59,-0.1 -0.390 26.6 -94.0 -91.1 165.5 -37.8 22.3 -23.3 30 63 A S - 0 0 59 -2,-0.1 2,-1.6 655,-0.1 -9,-0.2 -0.624 28.2-129.4 -86.0 139.7 -35.8 24.1 -20.7 31 64 A R > - 0 0 3 -11,-1.5 3,-1.7 -2,-0.3 4,-0.2 -0.605 29.4-155.8 -88.9 80.0 -36.0 23.0 -17.2 32 65 A S T 3 S+ 0 0 51 -2,-1.6 653,-0.3 1,-0.2 135,-0.0 -0.256 73.2 17.8 -56.4 137.2 -36.8 26.2 -15.4 33 66 A G T >> S+ 0 0 21 135,-0.0 3,-1.6 652,-0.0 4,-0.9 0.345 81.0 124.3 84.4 -6.3 -35.8 26.4 -11.7 34 67 A T H <> + 0 0 0 -3,-1.7 4,-2.5 1,-0.3 3,-0.3 0.847 66.2 66.8 -55.6 -32.5 -33.4 23.5 -11.9 35 68 A D H 3> S+ 0 0 68 1,-0.2 4,-2.9 -4,-0.2 -1,-0.3 0.835 92.7 61.2 -56.8 -34.3 -30.7 25.8 -10.5 36 69 A V H <> S+ 0 0 58 -3,-1.6 4,-2.5 130,-0.2 -1,-0.2 0.948 107.5 43.7 -56.1 -49.6 -32.7 25.9 -7.3 37 70 A D H X S+ 0 0 1 -4,-0.9 4,-3.1 -3,-0.3 5,-0.2 0.944 113.4 51.3 -60.0 -49.8 -32.3 22.1 -7.0 38 71 A A H X S+ 0 0 6 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.923 113.6 43.6 -55.7 -48.7 -28.6 22.3 -8.0 39 72 A A H X S+ 0 0 64 -4,-2.9 4,-2.1 2,-0.2 5,-0.2 0.908 113.5 51.7 -63.3 -44.9 -27.8 24.9 -5.4 40 73 A N H X S+ 0 0 52 -4,-2.5 4,-2.0 -5,-0.3 -2,-0.2 0.916 113.2 45.1 -58.5 -45.4 -29.9 23.2 -2.7 41 74 A L H X S+ 0 0 0 -4,-3.1 4,-2.6 2,-0.2 5,-0.3 0.917 109.2 55.8 -63.3 -44.3 -28.0 19.9 -3.4 42 75 A R H X S+ 0 0 102 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.921 112.1 42.2 -57.2 -47.7 -24.5 21.6 -3.4 43 76 A E H X S+ 0 0 95 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.896 112.8 53.8 -67.4 -41.0 -25.0 23.1 0.0 44 77 A T H X S+ 0 0 12 -4,-2.0 4,-0.5 -5,-0.2 -2,-0.2 0.901 114.6 39.5 -60.1 -44.3 -26.6 19.9 1.5 45 78 A F H <>S+ 0 0 0 -4,-2.6 5,-2.5 2,-0.2 -1,-0.2 0.803 111.2 56.5 -83.6 -28.7 -23.7 17.7 0.4 46 79 A R H ><5S+ 0 0 127 -4,-2.0 3,-2.2 -5,-0.3 -2,-0.2 0.910 106.0 53.2 -59.4 -45.0 -21.0 20.2 1.2 47 80 A N H 3<5S+ 0 0 97 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.750 103.4 56.6 -64.5 -21.1 -22.4 20.2 4.7 48 81 A L T 3<5S- 0 0 24 -4,-0.5 -1,-0.3 -5,-0.1 -2,-0.2 0.343 123.6-110.4 -88.0 6.7 -22.0 16.5 4.6 49 82 A K T < 5 + 0 0 171 -3,-2.2 -38,-0.7 1,-0.3 -37,-0.4 0.604 69.0 146.5 75.3 14.7 -18.3 17.1 4.0 50 83 A Y < - 0 0 9 -5,-2.5 2,-0.8 -39,-0.2 -1,-0.3 -0.480 57.1-117.9 -71.6 149.8 -18.5 15.9 0.4 51 84 A E E -c 13 0B 81 -39,-2.7 -37,-2.4 -2,-0.1 2,-0.5 -0.868 40.7-154.0 -85.5 110.1 -16.2 17.5 -2.3 52 85 A V E -c 14 0B 15 -2,-0.8 2,-0.5 -39,-0.2 -37,-0.2 -0.790 18.7-175.0 -99.5 127.9 -18.9 18.9 -4.6 53 86 A R E -c 15 0B 64 -39,-2.3 -37,-2.3 -2,-0.5 2,-0.4 -0.981 11.6-155.3-120.4 120.6 -18.4 19.5 -8.3 54 87 A N E -c 16 0B 43 -2,-0.5 2,-0.3 -39,-0.2 -37,-0.2 -0.802 8.5-171.4 -94.8 129.5 -21.2 21.2 -10.2 55 88 A K E -c 17 0B 78 -39,-3.1 -37,-2.1 -2,-0.4 2,-0.4 -0.897 5.5-160.3-115.8 150.8 -21.7 20.7 -14.0 56 89 A N E -c 18 0B 93 -2,-0.3 -37,-0.2 -39,-0.2 -39,-0.0 -0.998 61.5 -6.8-135.3 133.6 -24.1 22.7 -16.1 57 90 A D S S+ 0 0 54 -39,-2.3 2,-0.2 -2,-0.4 -38,-0.2 0.901 77.4 176.5 55.4 54.4 -25.6 22.0 -19.6 58 91 A L - 0 0 19 -3,-0.1 39,-2.1 -40,-0.1 -1,-0.2 -0.633 24.3-127.8 -90.9 149.4 -23.5 18.9 -20.5 59 92 A T > - 0 0 22 37,-0.3 4,-2.8 -2,-0.2 5,-0.2 -0.379 31.3-102.0 -84.7 169.7 -24.0 17.0 -23.7 60 93 A R H > S+ 0 0 101 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.913 127.2 46.8 -58.2 -43.3 -24.5 13.2 -23.8 61 94 A E H > S+ 0 0 103 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.911 112.2 50.8 -64.8 -42.4 -20.9 12.8 -24.8 62 95 A E H > S+ 0 0 92 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.875 109.0 50.7 -62.9 -38.8 -19.8 15.3 -22.1 63 96 A I H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 5,-0.2 0.942 111.7 48.4 -62.1 -47.4 -21.8 13.3 -19.4 64 97 A V H X S+ 0 0 19 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.936 113.8 45.9 -57.9 -49.0 -20.1 10.1 -20.6 65 98 A E H X S+ 0 0 88 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.851 110.2 53.9 -64.8 -38.2 -16.6 11.6 -20.5 66 99 A L H X S+ 0 0 25 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.939 112.6 43.2 -62.9 -45.8 -17.2 13.3 -17.1 67 100 A M H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.860 112.2 53.6 -68.2 -36.9 -18.2 10.0 -15.5 68 101 A R H X S+ 0 0 113 -4,-2.2 4,-0.9 -5,-0.2 -2,-0.2 0.967 112.9 43.3 -61.7 -51.2 -15.3 8.1 -17.3 69 102 A D H >X S+ 0 0 89 -4,-2.6 3,-1.1 1,-0.2 4,-0.7 0.939 115.2 48.9 -56.8 -52.5 -12.8 10.6 -15.9 70 103 A V H >< S+ 0 0 1 -4,-2.7 3,-0.8 1,-0.3 -1,-0.2 0.867 108.8 53.4 -58.3 -38.5 -14.3 10.6 -12.4 71 104 A S H 3< S+ 0 0 8 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.720 107.2 53.6 -68.4 -19.3 -14.4 6.8 -12.4 72 105 A K H << S+ 0 0 147 -3,-1.1 -1,-0.2 -4,-0.9 -2,-0.2 0.520 85.7 102.5 -96.8 -7.7 -10.7 6.8 -13.2 73 106 A E S << S- 0 0 54 -3,-0.8 2,-0.8 -4,-0.7 44,-0.2 -0.276 86.6-101.2 -64.6 162.1 -9.7 9.0 -10.3 74 107 A D + 0 0 112 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.825 40.9 176.2 -92.7 109.2 -8.1 7.3 -7.3 75 108 A H > + 0 0 0 -2,-0.8 3,-2.4 1,-0.2 -1,-0.1 0.235 40.4 118.6 -98.0 10.8 -10.8 7.1 -4.6 76 109 A S T 3 S+ 0 0 65 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.726 78.6 44.2 -49.7 -33.3 -8.8 5.1 -2.0 77 110 A K T 3 S+ 0 0 130 -3,-0.3 -67,-2.2 -69,-0.1 2,-0.4 0.317 99.0 91.8 -97.5 5.0 -9.0 7.9 0.6 78 111 A R E < -b 10 0B 24 -3,-2.4 -67,-0.2 39,-0.2 -66,-0.2 -0.856 62.3-152.7-107.7 138.0 -12.7 8.5 0.1 79 112 A S E S- 0 0 1 -69,-2.6 2,-0.2 -2,-0.4 -67,-0.2 0.817 72.3 -9.7 -71.2 -36.8 -15.6 6.7 1.9 80 113 A S E -b 12 0B 0 -69,-2.7 -67,-0.5 -70,-0.2 2,-0.4 -0.849 57.9-120.4-151.3 180.0 -18.3 6.9 -0.8 81 114 A F E -bd 13 123B 0 41,-2.1 43,-3.3 -2,-0.2 2,-0.4 -0.992 19.2-172.7-138.8 135.7 -19.4 8.3 -4.1 82 115 A V E +bd 14 124B 0 -69,-2.3 -67,-2.5 -2,-0.4 2,-0.4 -0.991 4.9 177.9-126.9 129.4 -22.4 10.4 -5.0 83 116 A C E -bd 15 125B 0 41,-2.6 43,-2.2 -2,-0.4 2,-0.5 -0.999 9.2-165.4-127.0 129.5 -23.7 11.4 -8.5 84 117 A V E -bd 16 126B 0 -69,-3.4 -67,-2.8 -2,-0.4 2,-0.5 -0.964 4.0-159.0-115.8 126.7 -26.8 13.5 -8.8 85 118 A L E -bd 17 127B 2 41,-2.6 43,-2.4 -2,-0.5 2,-0.6 -0.928 9.0-177.0-111.1 124.5 -28.6 13.8 -12.2 86 119 A L E +bd 18 128B 0 -69,-2.9 -67,-2.8 -2,-0.5 2,-0.3 -0.923 42.1 90.9-120.9 101.0 -30.9 16.7 -12.9 87 120 A S S S- 0 0 2 41,-2.1 43,-0.3 -2,-0.6 2,-0.2 -0.944 77.3 -62.7-166.7-179.4 -32.5 16.4 -16.4 88 121 A H - 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