==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-MAR-13 4JJE . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.J.VICKERS,G.E.GONZALEZ-PAEZ,D.W.WOLAN . 245 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12072.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 13.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 9.0 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 . 26 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 21.6 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 1 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 . 0 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 29 A S 0 0 172 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-173.0 13.9 48.2 37.7 2 30 A G - 0 0 62 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.007 360.0 -46.0 -77.6-171.5 17.6 48.3 37.2 3 31 A I - 0 0 167 1,-0.1 2,-0.4 0, 0.0 -1,-0.2 -0.225 60.7-155.1 -54.5 133.5 20.1 45.6 36.3 4 32 A S - 0 0 103 -3,-0.1 2,-0.4 2,-0.0 -1,-0.1 -0.932 7.3-159.2-119.8 142.9 19.6 42.5 38.4 5 33 A L - 0 0 138 -2,-0.4 3,-0.2 1,-0.0 0, 0.0 -0.915 7.8-164.8-117.8 149.9 22.1 39.8 39.3 6 34 A D + 0 0 113 -2,-0.4 4,-0.1 1,-0.1 -2,-0.0 -0.240 50.5 117.8-126.3 43.2 21.2 36.2 40.4 7 35 A N + 0 0 102 227,-0.1 228,-2.8 2,-0.1 2,-0.3 0.541 65.9 57.4 -92.0 -7.6 24.5 35.0 41.8 8 36 A S B S-a 235 0A 47 226,-0.3 228,-0.2 -3,-0.2 2,-0.0 -0.950 87.7-103.7-127.5 144.0 23.4 34.4 45.5 9 37 A Y - 0 0 13 226,-2.8 2,-0.6 -2,-0.3 228,-0.3 -0.381 42.1-105.5 -62.0 141.9 20.7 32.3 47.0 10 38 A K + 0 0 107 1,-0.1 3,-0.2 -4,-0.1 -1,-0.1 -0.584 46.0 169.9 -65.5 115.2 17.6 34.1 48.1 11 39 A M + 0 0 8 -2,-0.6 73,-0.1 1,-0.1 -1,-0.1 0.169 53.1 86.7-120.8 21.9 18.0 34.1 51.9 12 40 A D + 0 0 81 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.005 51.2 130.2-114.9 27.6 15.1 36.5 52.8 13 41 A Y S S- 0 0 76 -3,-0.2 71,-0.1 2,-0.2 70,-0.1 -0.270 81.1 -93.6 -61.8 165.8 12.2 34.1 52.9 14 42 A P S S+ 0 0 102 0, 0.0 2,-0.4 0, 0.0 69,-0.2 0.846 112.0 33.0 -59.3 -28.0 10.2 34.5 56.1 15 43 A E E -b 83 0B 75 67,-2.3 69,-2.3 1,-0.1 -2,-0.2 -0.954 69.0-141.8-127.4 143.6 12.2 31.8 57.8 16 44 A M E - 0 0 18 38,-0.8 69,-1.5 -2,-0.4 2,-0.2 0.880 59.5-115.2 -64.1 -36.8 15.9 30.8 57.4 17 45 A G E -b 85 0B 1 37,-0.4 39,-2.6 67,-0.2 -1,-0.2 -0.728 37.4 -43.4 129.6 177.8 14.9 27.2 57.8 18 46 A L E -bc 86 56B 0 67,-0.5 69,-2.2 -2,-0.2 2,-0.5 -0.574 33.3-161.9 -80.4 148.5 15.4 24.2 60.0 19 47 A C E -bc 87 57B 0 37,-2.3 39,-2.8 -2,-0.2 2,-0.6 -0.932 13.4-167.2-124.2 106.9 18.7 23.2 61.6 20 48 A I E -bc 88 58B 0 67,-2.8 69,-3.2 -2,-0.5 2,-0.6 -0.827 0.9-165.8 -95.5 126.1 18.3 19.5 62.7 21 49 A I E -bc 89 59B 0 37,-3.0 39,-3.0 -2,-0.6 2,-0.7 -0.950 5.6-164.2-115.0 117.6 21.1 18.4 65.0 22 50 A I E -bc 90 60B 3 67,-3.1 69,-2.6 -2,-0.6 2,-0.8 -0.910 9.8-172.2-104.0 113.1 21.4 14.6 65.5 23 51 A N E -bc 91 61B 2 37,-3.4 39,-2.2 -2,-0.7 2,-0.8 -0.867 3.5-175.2-113.7 96.3 23.7 14.2 68.6 24 52 A N + 0 0 1 67,-2.7 3,-0.1 -2,-0.8 12,-0.1 -0.820 23.1 144.8 -99.6 109.7 24.6 10.6 69.2 25 53 A K + 0 0 53 -2,-0.8 11,-2.3 1,-0.3 2,-0.5 0.816 59.5 46.3-104.3 -48.1 26.6 10.2 72.4 26 54 A N - 0 0 80 9,-0.2 2,-0.3 10,-0.1 -1,-0.3 -0.927 68.1-161.0-112.3 127.6 25.6 6.9 73.9 27 55 A F - 0 0 19 -2,-0.5 76,-0.2 6,-0.4 75,-0.1 -0.715 35.4 -82.8-110.4 154.0 25.4 3.7 71.9 28 56 A H >>> - 0 0 70 74,-2.8 3,-1.6 -2,-0.3 5,-0.6 -0.326 34.2-129.7 -57.2 140.2 23.7 0.4 72.6 29 57 A K G >45S+ 0 0 168 1,-0.3 3,-1.6 2,-0.2 -1,-0.2 0.887 108.4 67.6 -58.0 -41.7 25.8 -1.7 74.8 30 58 A S G 345S+ 0 0 93 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.796 97.1 50.8 -45.1 -41.2 25.1 -4.4 72.2 31 59 A T G <45S- 0 0 48 -3,-1.6 -1,-0.3 71,-0.3 -2,-0.2 0.619 94.8-137.3 -80.1 -17.4 27.2 -2.5 69.5 32 60 A G T <<5 + 0 0 64 -3,-1.6 2,-0.3 -4,-0.5 -3,-0.1 0.650 51.0 147.3 67.9 13.1 30.4 -1.9 71.6 33 61 A M < - 0 0 45 -5,-0.6 -6,-0.4 69,-0.2 -1,-0.2 -0.664 47.6-117.2 -82.4 139.3 30.7 1.6 70.3 34 62 A T - 0 0 94 -2,-0.3 2,-0.2 1,-0.1 59,-0.1 -0.352 29.7 -94.2 -78.1 154.1 32.2 4.0 72.9 35 63 A S - 0 0 53 1,-0.1 2,-1.7 -9,-0.1 -9,-0.2 -0.459 35.8-126.3 -64.0 133.6 30.5 7.0 74.4 36 64 A R > - 0 0 0 -11,-2.3 3,-2.4 -2,-0.2 4,-0.2 -0.458 28.3-160.9 -89.4 70.9 31.3 10.2 72.4 37 65 A S T 3 S+ 0 0 52 -2,-1.7 136,-0.1 1,-0.3 208,-0.1 -0.211 74.4 28.8 -50.8 130.8 32.6 12.4 75.2 38 66 A G T >> S+ 0 0 7 134,-0.2 4,-1.7 135,-0.1 3,-0.5 0.123 86.1 107.7 103.4 -22.7 32.5 16.1 74.2 39 67 A T H <> S+ 0 0 0 -3,-2.4 4,-2.7 1,-0.2 5,-0.2 0.829 72.8 58.3 -64.8 -29.3 29.6 15.8 71.8 40 68 A D H 3> S+ 0 0 74 -4,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.861 103.4 54.4 -66.4 -32.0 27.2 17.6 74.1 41 69 A V H <> S+ 0 0 59 -3,-0.5 4,-2.5 2,-0.2 -2,-0.2 0.939 110.6 46.7 -62.7 -45.5 29.6 20.6 74.0 42 70 A D H X S+ 0 0 0 -4,-1.7 4,-2.9 1,-0.2 5,-0.2 0.936 111.3 50.5 -59.1 -47.4 29.3 20.4 70.2 43 71 A A H X S+ 0 0 5 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.892 113.1 45.6 -63.3 -39.7 25.6 20.1 70.2 44 72 A A H X S+ 0 0 60 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.886 112.5 51.4 -67.3 -39.9 25.2 23.1 72.5 45 73 A N H X S+ 0 0 56 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.938 112.7 45.6 -63.7 -43.5 27.7 25.2 70.5 46 74 A L H X S+ 0 0 0 -4,-2.9 4,-2.9 2,-0.2 5,-0.3 0.897 109.4 54.4 -67.2 -40.3 25.8 24.4 67.3 47 75 A R H X S+ 0 0 120 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.942 114.1 41.9 -60.8 -43.8 22.4 25.1 68.8 48 76 A E H X S+ 0 0 85 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.922 114.5 50.8 -68.5 -42.6 23.6 28.6 69.9 49 77 A T H X S+ 0 0 16 -4,-2.6 4,-0.7 1,-0.2 -2,-0.2 0.937 115.4 41.1 -60.8 -48.1 25.4 29.3 66.7 50 78 A F H <>S+ 0 0 1 -4,-2.9 5,-2.5 1,-0.2 3,-0.4 0.817 108.5 61.0 -76.2 -26.5 22.5 28.5 64.5 51 79 A R H ><5S+ 0 0 132 -4,-2.1 3,-1.8 -5,-0.3 -1,-0.2 0.928 104.3 50.4 -59.0 -43.8 20.0 30.2 66.8 52 80 A N H 3<5S+ 0 0 80 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.720 105.4 55.5 -74.3 -15.6 21.9 33.5 66.2 53 81 A L T 3<5S- 0 0 28 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.379 121.6-111.7 -91.1 4.7 21.7 32.9 62.5 54 82 A K T < 5 + 0 0 155 -3,-1.8 -38,-0.8 1,-0.3 -37,-0.4 0.702 65.5 149.1 73.0 29.0 17.9 32.6 63.0 55 83 A Y < - 0 0 11 -5,-2.5 2,-1.1 -39,-0.2 -1,-0.3 -0.629 55.3-118.6 -83.1 147.4 17.5 28.9 62.2 56 84 A E E -c 18 0B 83 -39,-2.6 -37,-2.3 -2,-0.3 2,-0.4 -0.768 40.0-153.5 -83.2 101.1 14.8 26.9 63.9 57 85 A V E -c 19 0B 26 -2,-1.1 2,-0.5 -39,-0.2 -37,-0.2 -0.631 17.6-174.1 -85.3 131.6 17.0 24.4 65.7 58 86 A R E -c 20 0B 57 -39,-2.8 -37,-3.0 -2,-0.4 2,-0.4 -0.972 9.5-159.1-122.2 118.0 15.8 21.0 66.6 59 87 A N E -c 21 0B 39 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.776 8.4-174.5 -95.8 132.5 18.1 18.9 68.7 60 88 A K E -c 22 0B 83 -39,-3.0 -37,-3.4 -2,-0.4 2,-0.4 -0.997 9.1-155.0-128.8 132.1 17.7 15.1 68.8 61 89 A N E -c 23 0B 96 -2,-0.4 -37,-0.2 -39,-0.2 -39,-0.1 -0.892 59.8 -8.7-112.6 137.0 19.8 12.9 71.0 62 90 A D S S- 0 0 56 -39,-2.2 2,-0.4 -2,-0.4 -1,-0.2 0.919 75.0-178.9 55.1 58.3 20.8 9.2 70.8 63 91 A L - 0 0 19 -3,-0.2 39,-2.2 1,-0.1 40,-0.2 -0.729 22.6-129.5 -92.1 136.3 18.7 8.1 67.8 64 92 A T > - 0 0 21 -2,-0.4 4,-2.6 37,-0.3 5,-0.2 -0.231 34.9 -99.9 -66.8 168.4 18.7 4.5 66.5 65 93 A R H > S+ 0 0 95 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.906 126.8 51.0 -60.3 -37.8 19.2 4.0 62.8 66 94 A E H > S+ 0 0 117 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.915 110.0 49.1 -66.0 -42.2 15.4 3.5 62.4 67 95 A E H > S+ 0 0 83 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.859 108.4 53.5 -64.7 -36.4 14.8 6.8 64.2 68 96 A I H X S+ 0 0 2 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.952 112.5 44.3 -63.1 -46.0 17.3 8.7 62.1 69 97 A V H X S+ 0 0 18 -4,-2.1 4,-2.6 1,-0.2 5,-0.2 0.929 114.2 48.6 -64.7 -44.4 15.6 7.5 58.9 70 98 A E H X S+ 0 0 108 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.924 112.0 50.3 -61.6 -42.0 12.1 8.2 60.2 71 99 A L H X S+ 0 0 26 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.951 112.8 45.1 -61.8 -48.3 13.2 11.7 61.4 72 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.887 113.1 50.4 -66.7 -38.8 14.7 12.6 58.0 73 101 A R H X S+ 0 0 99 -4,-2.6 4,-1.2 -5,-0.2 -1,-0.2 0.957 113.3 46.5 -60.4 -48.8 11.8 11.2 56.1 74 102 A D H >< S+ 0 0 86 -4,-2.8 3,-0.6 1,-0.2 4,-0.5 0.925 112.5 48.6 -63.0 -42.7 9.4 13.2 58.2 75 103 A V H >< S+ 0 0 1 -4,-2.8 3,-1.4 1,-0.2 -1,-0.2 0.907 108.8 54.3 -64.2 -39.1 11.4 16.5 58.0 76 104 A S H 3< S+ 0 0 11 -4,-2.3 -1,-0.2 1,-0.3 46,-0.2 0.741 104.8 56.2 -69.7 -19.4 11.6 16.1 54.2 77 105 A K T << S+ 0 0 157 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.514 86.0 101.9 -90.2 -6.7 7.9 15.8 54.1 78 106 A E S < S- 0 0 56 -3,-1.4 2,-0.9 -4,-0.5 44,-0.2 -0.312 86.4-101.8 -65.0 160.6 7.3 19.2 55.8 79 107 A D + 0 0 113 1,-0.1 3,-0.4 42,-0.1 -1,-0.1 -0.782 42.2 173.1 -87.4 106.4 6.3 22.2 53.8 80 108 A H > + 0 0 0 -2,-0.9 3,-2.3 1,-0.2 -1,-0.1 0.189 39.9 118.2 -95.9 17.5 9.5 24.2 53.5 81 109 A S T 3 S+ 0 0 56 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.810 78.3 44.5 -56.9 -34.6 8.0 26.8 51.1 82 110 A K T 3 S+ 0 0 124 -3,-0.4 -67,-2.3 -69,-0.1 2,-0.4 0.303 99.3 93.2 -92.4 9.9 8.5 29.7 53.5 83 111 A R E < -b 15 0B 28 -3,-2.3 -67,-0.2 39,-0.2 -66,-0.2 -0.832 62.2-152.5-109.4 139.9 12.1 28.6 54.4 84 112 A S E S- 0 0 0 -69,-2.3 2,-0.3 -2,-0.4 -67,-0.2 0.789 72.6 -13.5 -75.7 -29.1 15.3 29.8 52.7 85 113 A S E -b 17 0B 0 -69,-1.5 -67,-0.5 -70,-0.2 2,-0.3 -0.877 58.3-121.4-161.7 175.0 17.4 26.7 53.4 86 114 A F E -bd 18 128B 0 41,-1.9 43,-3.0 -2,-0.3 2,-0.4 -0.992 19.6-170.1-138.9 139.2 17.8 23.5 55.3 87 115 A V E -bd 19 129B 0 -69,-2.2 -67,-2.8 -2,-0.3 2,-0.4 -0.995 4.6-178.6-130.9 134.5 20.6 22.4 57.6 88 116 A C E -bd 20 130B 0 41,-2.7 43,-2.8 -2,-0.4 2,-0.5 -0.994 7.1-165.2-129.7 129.6 21.3 19.0 59.1 89 117 A V E -bd 21 131B 0 -69,-3.2 -67,-3.1 -2,-0.4 2,-0.5 -0.947 4.1-163.7-115.5 128.7 24.2 18.4 61.5 90 118 A L E -bd 22 132B 2 41,-2.8 43,-3.0 -2,-0.5 2,-0.5 -0.965 7.0-177.5-116.3 121.6 25.2 14.7 62.2 91 119 A L E +bd 23 133B 0 -69,-2.6 -67,-2.7 -2,-0.5 2,-0.3 -0.960 38.6 92.4-121.1 107.0 27.4 14.0 65.2 92 120 A S S S- 0 0 2 41,-2.2 43,-0.3 -2,-0.5 2,-0.1 -0.967 77.5 -61.0-166.9 179.5 28.4 10.4 65.6 93 121 A H + 0 0 18 -2,-0.3 7,-2.6 7,-0.2 2,-0.3 -0.482 63.8 165.0 -68.7 153.9 30.7 7.6 64.9 94 122 A G E -G 99 0C 8 153,-1.9 43,-0.3 5,-0.2 2,-0.3 -0.983 32.3-153.9-160.4 173.2 31.1 7.0 61.2 95 123 A E E > -G 98 0C 106 3,-1.4 3,-2.7 -2,-0.3 42,-0.1 -0.873 62.7 -49.0-142.4 177.1 33.0 5.4 58.3 96 124 A E T 3 S- 0 0 86 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.306 129.9 -3.6 -55.8 122.3 33.2 6.6 54.6 97 125 A G T 3 S+ 0 0 33 1,-0.2 11,-2.6 10,-0.1 12,-0.5 0.460 119.3 96.1 78.5 5.7 29.7 7.2 53.5 98 126 A I E < -GH 95 107C 34 -3,-2.7 -3,-1.4 9,-0.3 2,-0.4 -0.962 48.7-168.3-135.9 141.1 28.1 6.0 56.8 99 127 A I E -GH 94 106C 3 7,-2.6 7,-2.7 -2,-0.4 2,-0.6 -0.961 29.1-120.3-123.2 142.7 26.9 7.6 60.0 100 128 A F E - 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