==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER APOPTOSIS, HYDROLASE 09-JAN-03 1NME . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.A.ERLANSON,J.LAM,C.WIESMANN,T.N.LUONG,B.SIMMONS,W.DELANO, . 238 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12155.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 7.6 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 . 24 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 22.3 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+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 . 2 0 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 2 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 1 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 29 A S 0 0 177 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 159.7 14.5 130.5 -10.3 2 30 A G - 0 0 61 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.124 360.0 -47.4 -70.5-179.8 18.2 131.2 -10.6 3 31 A I - 0 0 166 1,-0.1 2,-0.5 0, 0.0 -1,-0.2 -0.281 61.0-155.0 -54.0 127.8 20.6 128.4 -11.7 4 32 A S - 0 0 107 -3,-0.1 2,-0.3 2,-0.0 -1,-0.1 -0.952 10.1-171.6-114.4 118.6 19.9 125.3 -9.7 5 33 A L - 0 0 127 -2,-0.5 3,-0.2 1,-0.0 2,-0.2 -0.819 15.3-152.8-105.1 148.6 22.7 122.7 -9.2 6 34 A D + 0 0 120 -2,-0.3 4,-0.1 1,-0.2 -2,-0.0 -0.434 52.7 124.5-118.3 57.6 22.0 119.3 -7.7 7 35 A N + 0 0 95 -2,-0.2 227,-2.9 226,-0.1 2,-0.4 0.633 66.7 48.6 -92.5 -16.3 25.4 118.6 -6.2 8 36 A S B S-a 234 0A 58 225,-0.2 227,-0.2 -3,-0.2 -1,-0.1 -0.961 89.1-102.4-127.2 147.0 24.2 118.0 -2.6 9 37 A Y - 0 0 11 225,-2.7 2,-0.7 -2,-0.4 227,-0.3 -0.326 41.5-105.6 -60.6 141.9 21.4 115.9 -1.1 10 38 A K + 0 0 110 1,-0.1 3,-0.2 74,-0.1 -1,-0.1 -0.602 47.0 168.4 -68.2 111.1 18.3 117.7 -0.0 11 39 A M + 0 0 8 -2,-0.7 -1,-0.1 1,-0.1 73,-0.1 0.068 52.4 86.4-118.6 20.8 18.6 117.6 3.8 12 40 A D + 0 0 79 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 0.030 51.9 132.0-113.8 26.7 15.9 120.1 4.7 13 41 A Y S S- 0 0 76 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.282 80.1 -95.5 -60.4 162.6 13.0 117.7 4.8 14 42 A P S S+ 0 0 107 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.818 112.6 36.1 -53.7 -33.6 10.9 118.1 8.0 15 43 A E E -b 83 0B 74 67,-2.3 69,-2.2 1,-0.1 -2,-0.2 -0.950 67.7-145.6-122.5 140.6 12.9 115.3 9.6 16 44 A M E - 0 0 19 38,-0.8 69,-1.6 -2,-0.4 2,-0.2 0.900 59.9-120.5 -64.2 -41.2 16.6 114.4 9.3 17 45 A G E -b 85 0B 1 37,-0.4 39,-2.6 67,-0.2 -1,-0.2 -0.723 36.0 -37.6 130.5-175.4 15.5 110.8 9.6 18 46 A L E -bc 86 56B 0 67,-0.5 69,-2.5 -2,-0.2 2,-0.4 -0.530 33.9-162.5 -81.5 149.0 16.0 107.7 11.8 19 47 A C E -bc 87 57B 0 37,-2.2 39,-2.7 -2,-0.2 2,-0.6 -0.915 13.4-166.4-127.0 99.2 19.3 106.7 13.4 20 48 A I E -bc 88 58B 1 67,-3.0 69,-3.4 -2,-0.4 2,-0.6 -0.800 1.8-167.0 -89.0 120.3 18.9 103.0 14.4 21 49 A I E -bc 89 59B 0 37,-2.9 39,-2.6 -2,-0.6 2,-0.7 -0.934 5.4-164.8-111.1 115.2 21.7 101.9 16.8 22 50 A I E -bc 90 60B 3 67,-3.1 69,-2.5 -2,-0.6 2,-0.7 -0.894 8.9-171.2 -99.8 113.6 22.0 98.1 17.4 23 51 A N E -bc 91 61B 3 37,-3.2 39,-2.2 -2,-0.7 2,-0.8 -0.858 3.8-175.1-112.5 94.3 24.2 97.7 20.5 24 52 A N + 0 0 1 67,-2.6 3,-0.1 -2,-0.7 76,-0.1 -0.822 23.8 144.0 -97.3 107.9 25.1 94.0 21.0 25 53 A K + 0 0 61 -2,-0.8 11,-2.2 1,-0.2 2,-0.5 0.801 59.4 50.2-106.4 -48.3 27.0 93.6 24.2 26 54 A N - 0 0 74 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.879 68.0-167.4-106.6 128.8 26.0 90.2 25.7 27 55 A F - 0 0 21 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.781 27.9 -95.3-118.3 153.7 26.1 87.1 23.6 28 56 A H > > - 0 0 83 74,-3.1 3,-0.9 -2,-0.3 5,-0.7 -0.286 36.1-118.1 -67.5 155.5 24.7 83.5 23.9 29 57 A K G > 5S+ 0 0 175 1,-0.2 3,-1.4 2,-0.2 -1,-0.1 0.867 107.1 55.2 -66.2 -41.5 27.0 80.9 25.4 30 58 A S G 3 5S+ 0 0 132 1,-0.3 -1,-0.2 2,-0.1 73,-0.1 0.612 97.4 65.4 -73.4 -11.9 27.2 78.4 22.4 31 59 A T G < 5S- 0 0 44 -3,-0.9 -1,-0.3 71,-0.2 -2,-0.2 0.710 98.5-140.1 -74.3 -24.5 28.3 81.2 20.1 32 60 A G T < 5 + 0 0 67 -3,-1.4 2,-0.4 -4,-0.4 -3,-0.1 0.738 48.6 150.1 68.0 26.7 31.5 81.4 22.2 33 61 A M < - 0 0 32 -5,-0.7 -6,-0.4 69,-0.2 -1,-0.2 -0.780 41.7-129.6-101.4 133.4 31.4 85.2 21.9 34 62 A T - 0 0 94 -2,-0.4 2,-0.1 1,-0.1 59,-0.1 -0.366 31.7 -94.3 -77.8 153.4 32.8 87.4 24.6 35 63 A S - 0 0 65 1,-0.1 2,-1.4 -9,-0.1 -9,-0.2 -0.420 36.2-125.4 -64.3 140.3 30.9 90.3 26.1 36 64 A R > - 0 0 4 -11,-2.2 3,-2.2 -2,-0.1 4,-0.2 -0.544 27.8-161.8 -96.0 71.8 31.8 93.6 24.4 37 65 A S T 3 S+ 0 0 61 -2,-1.4 135,-0.1 1,-0.3 137,-0.1 -0.280 75.1 28.7 -51.9 131.2 33.0 95.8 27.3 38 66 A G T >> S+ 0 0 10 134,-0.1 4,-1.6 135,-0.1 3,-0.6 0.135 84.5 109.9 100.2 -17.8 32.9 99.5 26.3 39 67 A T H <> S+ 0 0 0 -3,-2.2 4,-2.8 1,-0.2 -2,-0.1 0.824 73.6 58.3 -62.7 -29.2 30.1 99.2 23.7 40 68 A D H 3> S+ 0 0 71 -4,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.844 102.1 55.1 -67.1 -33.7 27.7 101.1 26.0 41 69 A V H <> S+ 0 0 65 -3,-0.6 4,-2.3 2,-0.2 -2,-0.2 0.942 111.1 45.2 -60.3 -46.6 30.1 104.0 25.9 42 70 A D H X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 -2,-0.2 0.934 112.0 51.9 -59.7 -48.2 29.9 103.9 22.1 43 71 A A H X S+ 0 0 6 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.872 112.1 44.5 -60.0 -42.3 26.1 103.6 22.2 44 72 A A H X S+ 0 0 60 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.908 112.4 52.2 -67.0 -43.3 25.7 106.6 24.5 45 73 A N H X S+ 0 0 42 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.902 112.2 46.5 -57.9 -47.2 28.2 108.7 22.5 46 74 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 5,-0.3 0.917 109.7 52.4 -64.1 -45.3 26.3 107.9 19.3 47 75 A R H X S+ 0 0 124 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.941 115.3 42.1 -58.3 -44.8 22.9 108.6 20.7 48 76 A E H X S+ 0 0 76 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.921 114.6 50.3 -66.6 -45.9 24.1 112.1 21.9 49 77 A T H X S+ 0 0 4 -4,-2.7 4,-0.7 1,-0.2 -2,-0.2 0.937 115.9 40.9 -61.5 -47.4 26.0 112.8 18.7 50 78 A F H <>S+ 0 0 0 -4,-2.9 5,-2.4 1,-0.2 3,-0.4 0.833 108.8 60.7 -75.3 -28.8 23.1 112.0 16.4 51 79 A R H ><5S+ 0 0 136 -4,-2.1 3,-1.7 -5,-0.3 -1,-0.2 0.922 103.5 51.6 -55.3 -43.3 20.6 113.7 18.8 52 80 A N H 3<5S+ 0 0 78 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.708 105.6 54.7 -73.5 -17.9 22.5 116.9 18.2 53 81 A L T 3<5S- 0 0 28 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.310 121.8-110.2 -89.7 3.9 22.3 116.4 14.4 54 82 A K T < 5 + 0 0 158 -3,-1.7 -38,-0.8 1,-0.2 -37,-0.4 0.730 66.0 150.4 73.2 29.4 18.5 116.1 14.8 55 83 A Y < - 0 0 11 -5,-2.4 2,-1.2 -39,-0.2 -1,-0.2 -0.667 54.5-119.1 -85.9 144.3 18.1 112.4 14.1 56 84 A E E -c 18 0B 82 -39,-2.6 -37,-2.2 -2,-0.3 2,-0.3 -0.741 39.8-154.3 -79.1 97.3 15.4 110.4 15.7 57 85 A V E -c 19 0B 25 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.599 17.1-174.8 -84.1 134.7 17.6 107.9 17.5 58 86 A R E -c 20 0B 72 -39,-2.7 -37,-2.9 -2,-0.3 2,-0.4 -0.971 9.4-158.5-126.7 115.3 16.4 104.4 18.4 59 87 A N E -c 21 0B 42 -2,-0.4 2,-0.4 -39,-0.2 -37,-0.2 -0.745 8.1-173.9 -93.4 138.1 18.6 102.3 20.5 60 88 A K E -c 22 0B 92 -39,-2.6 -37,-3.2 -2,-0.4 2,-0.4 -1.000 10.1-153.4-132.0 129.7 18.2 98.5 20.6 61 89 A N E -c 23 0B 95 -2,-0.4 -37,-0.2 1,-0.2 -39,-0.0 -0.873 61.2 -10.0-111.1 138.1 20.2 96.3 22.9 62 90 A D S S- 0 0 53 -39,-2.2 2,-0.4 -2,-0.4 -1,-0.2 0.905 75.4-176.2 50.6 60.7 21.3 92.6 22.6 63 91 A L - 0 0 18 -3,-0.2 39,-2.2 1,-0.0 40,-0.2 -0.737 20.7-129.6 -90.8 136.5 19.3 91.5 19.5 64 92 A T > - 0 0 24 -2,-0.4 4,-2.4 37,-0.3 5,-0.2 -0.289 34.3-101.3 -67.7 164.7 19.2 88.0 18.2 65 93 A R H > S+ 0 0 98 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.891 126.3 50.5 -54.5 -40.4 19.9 87.4 14.5 66 94 A E H > S+ 0 0 112 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.896 109.5 49.6 -65.5 -41.0 16.1 87.0 14.0 67 95 A E H > S+ 0 0 80 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.856 108.4 53.5 -69.6 -35.8 15.4 90.3 15.9 68 96 A I H X S+ 0 0 1 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.959 111.8 44.4 -60.4 -51.3 17.9 92.2 13.8 69 97 A V H X S+ 0 0 24 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.909 115.3 48.4 -61.1 -42.7 16.3 91.0 10.5 70 98 A E H X S+ 0 0 116 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.889 111.3 50.4 -63.5 -41.9 12.8 91.7 11.8 71 99 A L H X S+ 0 0 27 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.939 113.3 44.4 -62.5 -49.5 13.8 95.2 13.0 72 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.902 112.7 51.8 -64.5 -43.1 15.4 96.2 9.7 73 101 A R H X S+ 0 0 127 -4,-2.5 4,-0.8 -5,-0.2 -2,-0.2 0.957 113.3 45.1 -56.7 -51.1 12.5 94.7 7.8 74 102 A D H >< S+ 0 0 85 -4,-2.6 3,-0.6 1,-0.2 4,-0.4 0.880 112.5 50.5 -60.7 -42.2 10.0 96.7 9.9 75 103 A V H >< S+ 0 0 2 -4,-2.6 3,-1.3 1,-0.2 -1,-0.2 0.901 107.6 53.5 -64.4 -41.2 12.0 100.0 9.7 76 104 A S H 3< S+ 0 0 12 -4,-2.5 -1,-0.2 1,-0.2 46,-0.2 0.670 104.3 58.1 -66.9 -17.7 12.2 99.7 5.9 77 105 A K T << S+ 0 0 153 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.512 85.3 100.4 -91.3 -7.9 8.4 99.4 5.8 78 106 A E S < S- 0 0 57 -3,-1.3 2,-0.9 -4,-0.4 44,-0.2 -0.311 87.0-102.9 -68.7 160.2 7.9 102.8 7.6 79 107 A D + 0 0 113 1,-0.1 3,-0.3 42,-0.1 -1,-0.1 -0.798 40.2 174.6 -86.7 107.2 7.0 105.8 5.5 80 108 A H > + 0 0 0 -2,-0.9 3,-2.4 1,-0.2 -1,-0.1 0.190 40.3 119.9 -96.2 16.3 10.2 107.8 5.3 81 109 A S T 3 S+ 0 0 63 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.826 78.6 42.4 -50.5 -41.9 8.6 110.4 2.9 82 110 A K T 3 S+ 0 0 141 -3,-0.3 -67,-2.3 -69,-0.1 2,-0.4 0.262 100.0 94.2 -90.1 10.8 9.2 113.3 5.3 83 111 A R E < -b 15 0B 27 -3,-2.4 -67,-0.2 39,-0.2 -66,-0.2 -0.847 61.6-152.5-110.3 141.8 12.7 112.2 6.2 84 112 A S E S- 0 0 0 -69,-2.2 2,-0.3 -2,-0.4 -67,-0.2 0.769 72.4 -13.3 -78.5 -31.2 16.0 113.3 4.6 85 113 A S E -b 17 0B 0 -69,-1.6 -67,-0.5 -70,-0.2 2,-0.4 -0.900 59.0-120.1-159.7 176.1 18.1 110.3 5.2 86 114 A F E -bd 18 128B 0 41,-2.0 43,-2.9 -2,-0.3 2,-0.4 -0.998 20.5-169.2-136.6 135.7 18.5 107.0 7.1 87 115 A V E -bd 19 129B 0 -69,-2.5 -67,-3.0 -2,-0.4 2,-0.4 -0.990 5.5-179.6-127.0 134.1 21.2 106.0 9.5 88 116 A C E -bd 20 130B 0 41,-2.5 43,-2.7 -2,-0.4 2,-0.5 -0.990 7.7-164.9-130.7 126.8 21.9 102.5 11.0 89 117 A V E -bd 21 131B 0 -69,-3.4 -67,-3.1 -2,-0.4 2,-0.5 -0.941 4.1-163.1-111.3 129.0 24.8 101.9 13.4 90 118 A L E -bd 22 132B 2 41,-3.0 43,-2.8 -2,-0.5 2,-0.5 -0.956 8.5-179.6-116.3 122.2 25.9 98.3 14.1 91 119 A L E +bd 23 133B 1 -69,-2.5 -67,-2.6 -2,-0.5 2,-0.3 -0.957 39.0 91.8-123.0 107.1 28.0 97.5 17.1 92 120 A S S S- 0 0 4 41,-2.2 43,-0.3 -2,-0.5 2,-0.1 -0.964 77.9 -61.1-166.8-178.9 28.9 93.9 17.5 93 121 A H + 0 0 43 -2,-0.3 7,-2.6 7,-0.2 2,-0.3 -0.489 63.5 163.6 -70.0 157.3 31.3 91.1 16.7 94 122 A G E -G 99 0C 9 5,-0.2 43,-0.4 -2,-0.1 2,-0.3 -0.982 31.4-154.6-164.2 172.5 31.7 90.5 13.0 95 123 A E E > -G 98 0C 107 3,-1.4 3,-2.4 -2,-0.3 42,-0.2 -0.836 62.7 -45.2-141.8-178.3 33.6 89.0 10.1 96 124 A E T 3 S- 0 0 83 1,-0.3 40,-0.1 40,-0.3 3,-0.1 -0.346 130.5 -5.9 -59.4 122.1 33.9 90.1 6.4 97 125 A G T 3 S+ 0 0 31 1,-0.2 11,-2.9 -2,-0.1 12,-0.5 0.433 119.4 98.8 78.5 3.6 30.3 90.8 5.3 98 126 A I E < -GH 95 107C 35 -3,-2.4 -3,-1.4 9,-0.2 2,-0.4 -0.944 47.9-169.8-131.6 139.5 28.8 89.6 8.6 99 127 A I E -GH 94 106C 3 7,-2.6 7,-2.4 -2,-0.4 2,-0.5 -0.978 28.8-121.9-121.9 141.9 27.5 91.1 11.8 100 128 A F E - 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