==== 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 3DEH . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.WU,J.DU,J.LI,J.DING . 930 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36086.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 677 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 130 14.0 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 . 97 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 91 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 215 23.1 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 0 4 0 0 0 0 1 1 8 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 11 0 0 0 7 8 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 . 5 9 4 4 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 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 0 153 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 166.2 -19.7 -5.6 10.6 2 35 A N + 0 0 52 226,-0.1 227,-3.1 2,-0.1 2,-0.4 0.611 360.0 65.9-100.8 -16.7 -23.1 -4.1 9.8 3 36 A S B S-a 229 0A 30 225,-0.3 227,-0.2 227,-0.0 -1,-0.0 -0.886 82.9-110.0-121.7 135.9 -22.2 -0.5 8.9 4 37 A Y - 0 0 10 225,-3.2 2,-0.8 -2,-0.4 227,-0.3 -0.347 40.4-110.0 -60.9 143.4 -20.2 1.0 6.0 5 38 A K + 0 0 98 1,-0.1 3,-0.3 74,-0.1 -1,-0.1 -0.683 43.2 170.5 -77.3 108.0 -16.9 2.5 7.2 6 39 A M + 0 0 12 -2,-0.8 -1,-0.1 228,-0.3 73,-0.1 0.043 53.2 89.1-108.2 26.3 -17.3 6.2 6.9 7 40 A D + 0 0 93 227,-0.1 -1,-0.2 72,-0.1 4,-0.1 0.087 51.0 128.1-113.3 23.9 -14.1 7.3 8.7 8 41 A Y S S- 0 0 81 -3,-0.3 71,-0.1 2,-0.2 69,-0.1 -0.173 83.7 -90.1 -62.3 169.9 -11.7 7.4 5.7 9 42 A P S S+ 0 0 98 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.853 112.4 25.5 -53.4 -34.0 -9.6 10.6 5.3 10 43 A E B -b 78 0B 98 67,-2.6 69,-2.5 1,-0.1 70,-0.2 -0.979 64.9-138.4-135.5 148.2 -12.5 11.9 3.1 11 44 A M - 0 0 18 38,-0.6 69,-2.6 -2,-0.3 2,-0.2 0.933 62.8-123.6 -59.2 -48.1 -16.3 11.3 2.5 12 45 A G - 0 0 3 37,-0.4 39,-2.2 67,-0.2 -1,-0.2 -0.671 32.4 -39.8 127.9 176.5 -15.7 11.5 -1.2 13 46 A L E -c 51 0C 0 67,-0.4 69,-1.9 -2,-0.2 2,-0.3 -0.375 35.8-161.5 -74.4 153.8 -16.7 13.3 -4.3 14 47 A C E -cd 52 82C 0 37,-1.8 39,-1.8 67,-0.2 2,-0.4 -0.792 11.1-163.6-136.4 87.5 -20.2 14.3 -5.1 15 48 A I E -cd 53 83C 0 67,-2.0 69,-3.1 -2,-0.3 2,-0.5 -0.615 2.3-166.5 -75.7 129.9 -20.6 15.0 -8.8 16 49 A I E -cd 54 84C 0 37,-2.7 39,-3.3 -2,-0.4 2,-0.6 -0.945 2.5-167.8-119.8 104.3 -23.7 17.0 -9.7 17 50 A I E -cd 55 85C 1 67,-2.2 69,-2.3 -2,-0.5 2,-0.5 -0.864 11.2-178.5 -88.5 117.3 -24.6 17.0 -13.4 18 51 A N E -cd 56 86C 1 37,-2.7 39,-1.7 -2,-0.6 2,-0.6 -0.906 7.9-168.6-125.4 104.1 -27.3 19.7 -13.9 19 52 A N + 0 0 0 67,-2.3 12,-0.1 -2,-0.5 3,-0.1 -0.829 20.7 154.9-101.0 115.7 -28.7 20.2 -17.5 20 53 A K + 0 0 67 -2,-0.6 11,-2.0 1,-0.2 2,-0.4 0.799 62.7 47.6-101.2 -43.2 -30.9 23.3 -18.0 21 54 A N - 0 0 77 9,-0.2 2,-0.4 10,-0.1 -1,-0.2 -0.891 65.3-162.4-113.7 133.8 -30.6 24.0 -21.8 22 55 A F - 0 0 22 -2,-0.4 76,-0.2 6,-0.3 75,-0.1 -0.910 28.9 -99.6-118.8 144.0 -30.9 21.5 -24.5 23 56 A H >>> - 0 0 86 74,-2.2 3,-2.1 -2,-0.4 4,-0.6 -0.179 30.4-116.7 -61.8 149.7 -29.8 21.8 -28.1 24 57 A K G >45S+ 0 0 149 1,-0.3 3,-0.9 2,-0.2 -1,-0.1 0.841 112.6 66.7 -54.5 -38.2 -32.4 22.7 -30.8 25 58 A S G 345S+ 0 0 116 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.590 96.8 58.8 -60.2 -11.2 -31.9 19.3 -32.5 26 59 A T G <45S- 0 0 39 -3,-2.1 -1,-0.2 71,-0.2 -2,-0.2 0.810 90.1-143.0 -88.6 -33.7 -33.5 17.7 -29.4 27 60 A G T <<5 + 0 0 65 -3,-0.9 2,-0.3 -4,-0.6 -3,-0.1 0.634 54.0 140.9 74.1 15.2 -36.9 19.4 -29.4 28 61 A M < - 0 0 52 -5,-0.5 -6,-0.3 69,-0.2 -1,-0.3 -0.712 50.0-127.6 -94.0 140.2 -36.5 19.5 -25.6 29 62 A T - 0 0 40 -2,-0.3 2,-0.2 1,-0.1 655,-0.1 -0.393 33.8 -94.6 -80.8 161.0 -37.7 22.4 -23.5 30 63 A S - 0 0 56 -2,-0.1 2,-1.6 1,-0.1 -9,-0.2 -0.499 31.5-120.4 -78.9 146.4 -35.4 24.0 -21.0 31 64 A R > - 0 0 2 -11,-2.0 3,-1.7 -2,-0.2 4,-0.2 -0.543 34.9-149.4 -90.4 72.4 -35.6 22.8 -17.4 32 65 A S T 3 S+ 0 0 51 -2,-1.6 651,-0.3 1,-0.2 652,-0.1 -0.061 72.4 6.7 -48.4 132.7 -36.6 26.1 -15.7 33 66 A G T >> S+ 0 0 27 1,-0.1 3,-0.9 650,-0.1 4,-0.6 0.582 81.4 130.5 72.7 12.7 -35.4 26.5 -12.1 34 67 A T H X> + 0 0 0 -3,-1.7 4,-2.0 1,-0.2 3,-0.7 0.827 62.7 71.4 -64.8 -28.5 -33.3 23.4 -12.0 35 68 A D H 3> S+ 0 0 60 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.837 87.3 64.2 -57.9 -33.5 -30.4 25.5 -10.6 36 69 A V H <> S+ 0 0 58 -3,-0.9 4,-2.5 130,-0.2 -1,-0.3 0.943 105.2 44.6 -52.0 -49.4 -32.4 25.7 -7.4 37 70 A D H S+ 0 0 0 -4,-2.3 5,-2.5 2,-0.2 -1,-0.2 0.782 112.7 57.2 -75.2 -25.8 -23.6 17.6 0.4 46 79 A R H ><5S+ 0 0 115 -4,-2.0 3,-2.3 -5,-0.3 -1,-0.2 0.951 106.7 50.3 -62.1 -48.4 -20.9 20.2 1.2 47 80 A N H 3<5S+ 0 0 88 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.748 102.9 59.6 -62.3 -22.8 -22.3 20.1 4.8 48 81 A L T 3<5S- 0 0 25 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.448 123.3-110.6 -82.6 2.1 -22.0 16.4 4.7 49 82 A K T < 5 + 0 0 172 -3,-2.3 -38,-0.6 1,-0.3 -37,-0.4 0.660 68.0 147.7 77.6 22.1 -18.3 17.0 4.1 50 83 A Y < - 0 0 9 -5,-2.5 2,-1.1 -39,-0.2 -1,-0.3 -0.541 57.7-115.8 -81.5 151.0 -18.2 15.8 0.4 51 84 A E E -c 13 0C 82 -39,-2.2 -37,-1.8 -2,-0.2 2,-0.4 -0.802 42.1-148.7 -84.5 102.5 -15.9 17.4 -2.2 52 85 A V E -c 14 0C 17 -2,-1.1 2,-0.5 -39,-0.2 -37,-0.2 -0.615 20.6-177.0 -84.3 126.9 -18.7 18.9 -4.4 53 86 A R E -c 15 0C 60 -39,-1.8 -37,-2.7 -2,-0.4 2,-0.4 -0.985 9.8-160.2-122.7 121.1 -18.1 19.2 -8.1 54 87 A N E -c 16 0C 45 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.832 6.4-172.0-103.2 134.2 -20.9 20.8 -10.2 55 88 A K E -c 17 0C 70 -39,-3.3 -37,-2.7 -2,-0.4 2,-0.4 -0.970 5.8-160.5-124.2 141.5 -21.3 20.4 -13.9 56 89 A N E -c 18 0C 89 -2,-0.4 -37,-0.2 -39,-0.2 -39,-0.0 -0.972 61.3 -7.8-127.1 139.0 -23.7 22.3 -16.1 57 90 A D S S+ 0 0 53 -39,-1.7 2,-0.3 -2,-0.4 -1,-0.2 0.889 75.9 175.6 49.8 55.4 -25.2 21.7 -19.5 58 91 A L - 0 0 17 -3,-0.1 39,-2.6 1,-0.1 -1,-0.2 -0.653 25.8-126.7 -85.8 146.5 -23.1 18.7 -20.4 59 92 A T > - 0 0 22 37,-0.3 4,-2.1 -2,-0.3 5,-0.1 -0.287 34.4 -97.7 -76.4 175.6 -23.7 16.8 -23.7 60 93 A R H > S+ 0 0 103 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.849 128.3 47.5 -61.1 -34.6 -24.2 13.0 -23.8 61 94 A E H > S+ 0 0 98 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.819 109.5 51.9 -76.6 -35.7 -20.5 12.6 -24.6 62 95 A E H > S+ 0 0 89 2,-0.2 4,-2.8 3,-0.2 -2,-0.2 0.878 109.9 50.4 -67.0 -38.9 -19.3 15.0 -21.9 63 96 A I H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.959 112.6 44.8 -62.9 -52.8 -21.4 13.1 -19.3 64 97 A V H X S+ 0 0 22 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.918 116.3 48.7 -57.6 -45.1 -19.9 9.7 -20.4 65 98 A E H X S+ 0 0 93 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.887 109.9 50.0 -62.4 -43.4 -16.4 11.3 -20.4 66 99 A L H X S+ 0 0 25 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.935 113.5 45.6 -64.3 -44.1 -16.8 13.0 -17.0 67 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.894 110.3 54.7 -64.6 -40.0 -17.9 9.8 -15.4 68 101 A R H < S+ 0 0 97 -4,-2.3 4,-0.5 -5,-0.2 -1,-0.2 0.898 111.5 44.6 -59.1 -43.0 -15.1 7.8 -17.2 69 102 A D H >X S+ 0 0 80 -4,-2.1 3,-1.0 2,-0.2 4,-0.7 0.912 111.5 52.6 -69.8 -44.4 -12.5 10.2 -15.7 70 103 A V H >< S+ 0 0 0 -4,-2.6 3,-1.0 1,-0.2 -2,-0.2 0.894 106.6 53.1 -56.6 -43.1 -14.0 10.2 -12.2 71 104 A S T 3< S+ 0 0 9 -4,-2.5 -1,-0.2 1,-0.2 46,-0.2 0.652 106.2 55.4 -69.3 -13.5 -14.0 6.4 -12.2 72 105 A K T <4 S+ 0 0 138 -3,-1.0 -1,-0.2 -4,-0.5 -2,-0.2 0.597 87.5 97.5 -95.4 -12.9 -10.2 6.5 -13.0 73 106 A E S << S- 0 0 55 -3,-1.0 2,-0.8 -4,-0.7 44,-0.2 -0.138 88.9 -98.6 -63.3 168.4 -9.3 8.7 -10.1 74 107 A D + 0 0 110 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.873 40.8 174.6 -96.0 108.8 -7.8 7.2 -7.0 75 108 A H > + 0 0 0 -2,-0.8 3,-1.9 1,-0.2 -1,-0.1 0.115 41.4 118.9 -96.5 17.9 -10.7 6.9 -4.4 76 109 A S T 3 S+ 0 0 58 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.810 78.2 41.5 -55.0 -37.5 -8.5 5.0 -1.8 77 110 A K T 3 S+ 0 0 132 -3,-0.3 -67,-2.6 -69,-0.1 2,-0.4 0.188 100.3 93.0 -99.3 13.5 -8.9 7.7 0.9 78 111 A R B < -b 10 0B 26 -3,-1.9 -67,-0.2 39,-0.2 -66,-0.2 -0.900 61.0-154.6-108.6 140.3 -12.6 8.3 0.2 79 112 A S S S- 0 0 1 -69,-2.5 2,-0.2 -2,-0.4 -67,-0.2 0.812 72.3 -3.2 -76.9 -36.4 -15.4 6.5 2.1 80 113 A S - 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O 0 100D 13 -7,-2.3 -7,-0.2 -2,-0.3 2,-0.2 -0.817 14.9-161.4 -99.5 123.7 -30.5 13.3 -21.2 96 129 A G E > - O 0 99D 0 3,-2.4 3,-1.5 -2,-0.6 -37,-0.3 -0.459 49.8 -96.1 -71.0 164.9 -27.3 15.1 -22.1 97 130 A T T 3 S+ 0 0 2 -39,-2.6 -74,-2.2 1,-0.3 -38,-0.2 0.752 126.1 38.9 -59.0 -24.9 -28.1 18.4 -23.7 98 131 A N T 3 S- 0 0 47 1,-0.3 -1,-0.3 -76,-0.2 -39,-0.1 0.252 127.4 -44.8-112.0 9.2 -27.7 16.9 -27.2 99 132 A G E < S-O 96 0D 3 -3,-1.5 -3,-2.4 2,-0.0 -1,-0.3 -0.775 73.7 -35.7 146.8 173.0 -29.4 13.5 -26.6 100 133 A P E -O 95 0D 56 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.107 35.1-167.5 -65.8 150.7 -30.0 10.3 -24.5 101 134 A V E -O 94 0D 9 -7,-2.3 -7,-2.1 -5,-0.0 2,-0.3 -0.997 26.4-120.2-132.4 136.5 -27.5 8.3 -22.4 102 135 A D E >> -O 93 0D 107 -2,-0.3 4,-1.2 -9,-0.2 3,-0.7 -0.611 16.7-145.4 -69.9 128.1 -28.1 4.8 -20.9 103 136 A L H 3> S+ 0 0 10 -11,-2.4 4,-2.3 -2,-0.3 5,-0.2 0.858 99.6 63.4 -60.8 -36.9 -27.8 5.1 -17.1 104 137 A K H 3> S+ 0 0 65 -12,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.808 99.7 55.9 -60.5 -27.8 -26.3 1.6 -17.1 105 138 A K H <> S+ 0 0 109 -3,-0.7 4,-0.9 2,-0.2 -1,-0.2 0.937 108.3 44.2 -70.6 -48.1 -23.4 3.1 -19.1 106 139 A I H < S+ 0 0 0 -4,-1.2 4,-0.3 1,-0.2 -2,-0.2 0.843 118.8 44.2 -66.5 -30.6 -22.6 5.8 -16.6 107 140 A T H >< S+ 0 0 3 -4,-2.3 3,-1.8 1,-0.2 4,-0.2 0.853 98.8 68.3 -85.1 -34.2 -22.9 3.4 -13.7 108 141 A N H >< S+ 0 0 31 -4,-2.3 3,-1.9 1,-0.3 -1,-0.2 0.823 88.4 69.7 -49.8 -34.9 -20.9 0.5 -15.2 109 142 A F T 3< S+ 0 0 40 -4,-0.9 -1,-0.3 1,-0.3 -2,-0.2 0.839 103.7 42.3 -50.8 -35.9 -17.8 2.8 -14.9 110 143 A F T < S+ 0 0 0 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.276 81.3 138.6 -99.6 8.2 -18.0 2.4 -11.2 111 144 A R S X> S- 0 0 38 -3,-1.9 3,-2.7 -4,-0.2 4,-1.8 -0.248 73.0-103.5 -51.3 143.8 -18.7 -1.4 -11.1 112 145 A G T 34 S+ 0 0 2 34,-2.2 7,-0.2 1,-0.3 -1,-0.2 0.665 121.7 45.2 -45.0 -23.5 -16.7 -3.0 -8.4 113 146 A D T 34 S+ 0 0 50 33,-0.2 -1,-0.3 1,-0.1 3,-0.2 0.497 112.8 46.9-101.5 -9.2 -14.3 -4.4 -11.0 114 147 A R T <4 S+ 0 0 132 -3,-2.7 2,-0.3 1,-0.2 -2,-0.2 0.594 118.6 37.8-108.9 -19.1 -13.8 -1.3 -13.1 115 148 A C S >< S+ 0 0 2 -4,-1.8 3,-2.1 -5,-0.2 4,-0.2 -0.699 71.2 176.1-131.0 79.1 -13.2 1.2 -10.3 116 149 A R G > S+ 0 0 172 1,-0.3 3,-1.5 -2,-0.3 -1,-0.1 0.779 72.5 64.6 -60.7 -32.1 -11.2 -0.9 -7.9 117 150 A S G 3 S+ 0 0 24 1,-0.3 -1,-0.3 -44,-0.2 -39,-0.2 0.539 105.1 47.4 -72.1 -5.4 -10.6 2.0 -5.4 118 151 A L G X S+ 0 0 0 -3,-2.1 3,-2.2 -7,-0.1 -1,-0.3 0.309 78.7 130.8-112.5 3.9 -14.3 2.1 -4.7 119 152 A T T < S+ 0 0 23 -3,-1.5 30,-0.1 1,-0.3 27,-0.1 -0.435 79.9 13.5 -58.7 122.6 -14.7 -1.7 -4.3 120 153 A G T 3 S+ 0 0 34 1,-0.3 -1,-0.3 28,-0.2 29,-0.1 0.426 105.5 109.5 91.5 1.4 -16.7 -2.3 -1.1 121 154 A K S < S- 0 0 14 -3,-2.2 -1,-0.3 -117,-0.1 -41,-0.2 -0.889 79.0 -93.5-114.2 144.7 -17.8 1.4 -0.7 122 155 A P - 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