==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 22-OCT-10 3PCX . COMPND 2 MOLECULE: CASPASE-3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.WALTERS,P.SWARTZ,C.MATTOS,A.C.CLARK . 248 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12994.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 171 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 13.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 8.5 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 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 22.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 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 3 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 . 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 0 179 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-138.0 14.1 48.4 37.1 2 30 A G - 0 0 56 1,-0.2 0, 0.0 0, 0.0 0, 0.0 -0.061 360.0 -59.4 -69.3 173.0 17.9 48.5 37.4 3 31 A I - 0 0 173 1,-0.1 2,-0.4 0, 0.0 -1,-0.2 -0.239 56.7-153.0 -55.9 131.0 20.4 45.8 36.4 4 32 A S - 0 0 108 -3,-0.1 2,-0.4 2,-0.0 -1,-0.1 -0.950 9.6-165.1-116.4 134.3 19.8 42.6 38.5 5 33 A L - 0 0 142 -2,-0.4 3,-0.1 1,-0.0 0, 0.0 -0.914 8.5-170.5-115.5 143.5 22.4 40.0 39.4 6 34 A D + 0 0 117 -2,-0.4 4,-0.1 1,-0.1 -2,-0.0 -0.283 44.8 122.6-129.0 49.6 21.6 36.5 40.7 7 35 A N + 0 0 94 232,-0.1 233,-2.8 2,-0.1 2,-0.3 0.537 67.3 60.2 -87.0 -9.3 25.0 35.1 41.8 8 36 A S B S-a 240 0A 56 231,-0.3 233,-0.2 -3,-0.1 2,-0.0 -0.922 90.9-100.6-124.3 147.4 23.9 34.5 45.4 9 37 A Y - 0 0 12 231,-2.6 2,-0.7 -2,-0.3 233,-0.3 -0.357 41.4-106.4 -63.4 141.3 21.1 32.3 47.0 10 38 A K + 0 0 106 1,-0.2 3,-0.2 74,-0.1 -1,-0.1 -0.616 47.3 167.0 -71.1 106.2 17.9 34.1 48.0 11 39 A M + 0 0 8 -2,-0.7 -1,-0.2 1,-0.1 73,-0.1 0.120 52.3 87.6-111.4 20.7 18.3 34.1 51.8 12 40 A D + 0 0 77 72,-0.1 -1,-0.1 71,-0.1 4,-0.1 -0.011 52.5 129.9-109.5 27.2 15.5 36.6 52.6 13 41 A Y S S- 0 0 75 2,-0.2 71,-0.2 -3,-0.2 69,-0.1 -0.350 81.1 -93.1 -70.8 160.9 12.6 34.1 52.8 14 42 A P S S+ 0 0 104 0, 0.0 2,-0.3 0, 0.0 69,-0.2 0.782 112.3 30.9 -48.8 -29.6 10.4 34.5 55.9 15 43 A E E -b 83 0B 75 67,-2.2 69,-2.0 1,-0.1 -2,-0.2 -0.951 68.8-140.7-131.3 148.7 12.5 31.8 57.7 16 44 A M E - 0 0 17 38,-0.8 69,-1.8 -2,-0.3 2,-0.2 0.847 60.6-117.2 -73.4 -34.5 16.2 30.8 57.4 17 45 A G E -b 85 0B 2 37,-0.4 39,-2.7 67,-0.2 -1,-0.3 -0.751 37.1 -40.8 127.9-175.3 15.2 27.2 57.7 18 46 A L E -bc 86 56B 0 67,-0.6 69,-2.4 -2,-0.2 2,-0.5 -0.606 34.0-160.7 -90.7 147.7 15.7 24.2 59.9 19 47 A C E -bc 87 57B 0 37,-2.3 39,-2.6 -2,-0.2 2,-0.6 -0.927 12.5-167.4-127.4 99.3 18.9 23.1 61.6 20 48 A I E -bc 88 58B 1 67,-2.6 69,-3.3 -2,-0.5 2,-0.6 -0.831 1.2-167.6 -91.9 120.6 18.6 19.5 62.6 21 49 A I E -bc 89 59B 0 37,-2.9 39,-3.1 -2,-0.6 2,-0.7 -0.952 4.7-165.9-112.5 115.3 21.4 18.4 65.0 22 50 A I E -bc 90 60B 2 67,-3.0 69,-2.7 -2,-0.6 2,-0.7 -0.919 8.8-172.6-102.9 110.0 21.7 14.6 65.5 23 51 A N E -bc 91 61B 9 37,-3.2 39,-2.4 -2,-0.7 2,-0.8 -0.879 3.6-174.7-108.3 98.7 24.0 14.1 68.5 24 52 A N + 0 0 1 67,-2.8 3,-0.1 -2,-0.7 76,-0.1 -0.857 23.1 145.4-100.7 109.3 24.9 10.5 69.1 25 53 A K + 0 0 65 -2,-0.8 11,-2.1 1,-0.2 2,-0.5 0.800 59.6 49.5-104.6 -51.9 26.9 10.0 72.3 26 54 A N - 0 0 81 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.864 68.2-164.3-102.5 127.0 25.8 6.7 73.8 27 55 A F - 0 0 21 -2,-0.5 76,-0.2 6,-0.3 75,-0.1 -0.802 32.9 -90.0-111.4 151.0 25.8 3.6 71.6 28 56 A H >>> - 0 0 97 74,-2.6 3,-1.8 -2,-0.3 4,-0.6 -0.342 37.3-123.7 -58.7 132.8 24.2 0.1 72.2 29 57 A K G >45S+ 0 0 203 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.850 107.4 60.4 -46.6 -41.9 26.6 -2.2 74.0 30 58 A S G 345S+ 0 0 126 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.658 94.3 63.3 -65.9 -18.7 26.4 -4.9 71.3 31 59 A T G <45S- 0 0 42 -3,-1.8 -1,-0.3 71,-0.2 -2,-0.2 0.739 97.1-138.1 -76.5 -25.8 27.8 -2.5 68.6 32 60 A G T <<5 + 0 0 65 -3,-1.3 2,-0.3 -4,-0.6 -3,-0.1 0.579 52.4 144.3 77.5 10.8 31.1 -2.2 70.5 33 61 A M < - 0 0 55 -5,-0.5 -6,-0.3 69,-0.2 -1,-0.3 -0.673 47.2-121.2 -87.3 135.8 31.2 1.6 69.8 34 62 A T - 0 0 89 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 -0.282 29.6 -95.4 -73.2 157.5 32.6 3.9 72.5 35 63 A S - 0 0 60 1,-0.1 2,-1.3 -9,-0.1 -9,-0.2 -0.503 35.6-127.0 -71.6 136.0 30.8 6.8 74.2 36 64 A R > - 0 0 0 -11,-2.1 3,-2.0 -2,-0.2 4,-0.2 -0.517 27.7-162.8 -91.6 71.7 31.6 10.0 72.4 37 65 A S T 3 S+ 0 0 47 -2,-1.3 141,-0.1 1,-0.3 143,-0.1 -0.210 73.5 26.2 -55.7 129.3 32.8 12.2 75.3 38 66 A G T >> S+ 0 0 1 139,-0.1 4,-1.2 140,-0.1 3,-0.7 0.175 84.9 107.8 101.1 -13.8 32.7 15.9 74.4 39 67 A T H <> S+ 0 0 0 -3,-2.0 4,-2.5 1,-0.2 5,-0.1 0.720 72.0 66.1 -67.6 -20.6 30.0 15.7 71.8 40 68 A D H 3> S+ 0 0 65 -4,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.882 99.3 50.5 -64.7 -40.4 27.7 17.4 74.3 41 69 A V H <> S+ 0 0 54 -3,-0.7 4,-2.1 2,-0.2 -2,-0.2 0.890 110.7 50.6 -66.5 -39.7 29.9 20.6 74.0 42 70 A D H X S+ 0 0 0 -4,-1.2 4,-2.6 2,-0.2 -2,-0.2 0.940 109.6 48.7 -63.7 -48.5 29.6 20.3 70.2 43 71 A A H X S+ 0 0 6 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.839 114.1 45.9 -62.2 -37.1 25.8 20.0 70.2 44 72 A A H X S+ 0 0 62 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.875 112.4 50.6 -74.4 -37.2 25.4 23.0 72.6 45 73 A N H X S+ 0 0 61 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.926 113.0 46.4 -66.4 -43.4 27.9 25.1 70.6 46 74 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.3 0.875 109.1 54.5 -66.7 -40.7 26.0 24.4 67.3 47 75 A R H X S+ 0 0 121 -4,-1.8 4,-1.5 -5,-0.2 -1,-0.2 0.932 113.8 41.7 -59.9 -45.8 22.6 25.1 68.8 48 76 A E H X S+ 0 0 88 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.901 114.5 51.3 -69.3 -41.8 23.7 28.5 70.0 49 77 A T H X S+ 0 0 11 -4,-2.4 4,-0.6 1,-0.2 -2,-0.2 0.923 114.7 41.1 -63.0 -47.9 25.6 29.3 66.7 50 78 A F H <>S+ 0 0 0 -4,-2.7 5,-2.6 2,-0.2 -1,-0.2 0.773 109.9 58.7 -75.3 -22.4 22.7 28.4 64.4 51 79 A R H ><5S+ 0 0 133 -4,-1.5 3,-1.5 -5,-0.3 -1,-0.2 0.909 105.2 50.9 -69.0 -40.6 20.2 30.1 66.7 52 80 A N H 3<5S+ 0 0 71 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.697 105.6 55.7 -69.2 -19.6 22.2 33.3 66.3 53 81 A L T 3<5S- 0 0 25 -4,-0.6 -1,-0.3 -5,-0.1 -2,-0.2 0.346 122.8-110.2 -93.0 6.4 22.0 32.8 62.5 54 82 A K T < 5 + 0 0 162 -3,-1.5 -38,-0.8 1,-0.2 -37,-0.4 0.716 66.7 148.9 68.3 31.5 18.2 32.6 62.9 55 83 A Y < - 0 0 11 -5,-2.6 2,-1.1 -39,-0.2 -1,-0.2 -0.645 55.5-118.2 -91.9 148.6 17.7 28.9 62.2 56 84 A E E -c 18 0B 87 -39,-2.7 -37,-2.3 -2,-0.3 2,-0.4 -0.777 41.2-153.9 -85.9 96.7 14.9 26.9 63.8 57 85 A V E -c 19 0B 27 -2,-1.1 2,-0.5 -39,-0.2 -37,-0.2 -0.639 18.7-174.9 -84.2 131.2 17.2 24.4 65.7 58 86 A R E -c 20 0B 77 -39,-2.6 -37,-2.9 -2,-0.4 2,-0.5 -0.986 10.3-159.1-125.3 112.3 16.0 20.9 66.6 59 87 A N E -c 21 0B 40 -2,-0.5 2,-0.4 -39,-0.2 -37,-0.2 -0.846 8.7-174.1 -95.5 126.4 18.4 18.9 68.7 60 88 A K E -c 22 0B 93 -39,-3.1 -37,-3.2 -2,-0.5 2,-0.4 -0.992 7.3-157.7-123.2 129.6 18.0 15.1 68.7 61 89 A N E -c 23 0B 93 -2,-0.4 -37,-0.2 -39,-0.2 -39,-0.0 -0.884 59.8 -5.4-113.2 143.1 20.1 12.9 71.0 62 90 A D S S- 0 0 57 -39,-2.4 2,-0.4 -2,-0.4 -1,-0.2 0.903 75.3-179.3 44.8 64.7 21.0 9.2 70.8 63 91 A L - 0 0 10 -3,-0.2 39,-1.9 1,-0.1 -1,-0.2 -0.751 22.2-130.0 -97.4 139.1 19.0 8.1 67.8 64 92 A T > - 0 0 24 -2,-0.4 4,-2.2 37,-0.3 5,-0.2 -0.232 34.2-101.2 -74.0 168.7 19.0 4.6 66.3 65 93 A R H > S+ 0 0 100 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.882 126.7 50.0 -60.2 -34.6 19.6 3.9 62.6 66 94 A E H > S+ 0 0 102 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.889 109.9 49.6 -69.9 -41.7 15.8 3.6 62.2 67 95 A E H > S+ 0 0 81 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.834 108.7 52.7 -68.2 -33.6 15.1 6.8 64.0 68 96 A I H X S+ 0 0 1 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.947 112.5 44.4 -67.2 -47.3 17.6 8.8 61.9 69 97 A V H X S+ 0 0 17 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.903 114.7 49.1 -64.0 -41.8 16.0 7.6 58.7 70 98 A E H X S+ 0 0 111 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.898 112.1 48.9 -64.7 -42.1 12.5 8.3 60.0 71 99 A L H X S+ 0 0 33 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.942 113.0 46.5 -63.4 -47.7 13.5 11.8 61.1 72 100 A M H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.858 113.1 49.7 -63.3 -38.0 15.1 12.6 57.8 73 101 A R H X S+ 0 0 106 -4,-2.2 4,-1.0 2,-0.2 -2,-0.2 0.944 113.4 45.7 -65.6 -49.9 12.1 11.2 55.9 74 102 A D H < S+ 0 0 85 -4,-2.5 3,-0.5 1,-0.2 4,-0.3 0.887 112.6 50.2 -61.8 -42.6 9.6 13.3 58.0 75 103 A V H >< S+ 0 0 2 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.891 109.3 51.6 -65.2 -38.4 11.7 16.5 57.7 76 104 A S H 3< S+ 0 0 10 -4,-2.0 -1,-0.2 1,-0.3 46,-0.2 0.700 106.2 55.9 -71.4 -19.9 12.0 16.1 53.9 77 105 A K T 3< S+ 0 0 161 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.437 88.6 100.9 -91.3 -1.7 8.2 15.7 53.8 78 106 A E S < S- 0 0 52 -3,-1.2 2,-0.8 -4,-0.3 44,-0.2 -0.357 87.1-100.8 -77.9 161.6 7.6 19.1 55.6 79 107 A D + 0 0 115 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.785 42.4 171.0 -89.3 108.1 6.7 22.2 53.7 80 108 A H > + 0 0 0 -2,-0.8 3,-2.0 1,-0.2 -1,-0.1 0.148 39.4 118.2-101.1 16.4 9.9 24.3 53.4 81 109 A S T 3 S+ 0 0 61 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.822 79.8 42.5 -51.9 -38.2 8.3 26.8 51.0 82 110 A K T 3 S+ 0 0 130 -3,-0.3 -67,-2.2 -69,-0.1 2,-0.4 0.287 100.2 94.9 -94.0 8.5 8.9 29.8 53.4 83 111 A R E < -b 15 0B 29 -3,-2.0 -67,-0.2 39,-0.2 -66,-0.2 -0.833 61.6-152.9-106.8 139.5 12.4 28.6 54.3 84 112 A S E S- 0 0 0 -69,-2.0 2,-0.3 -2,-0.4 -67,-0.2 0.801 71.6 -16.7 -76.4 -35.8 15.6 29.8 52.7 85 113 A S E -b 17 0B 0 -69,-1.8 -67,-0.6 41,-0.2 2,-0.3 -0.855 58.3-118.2-154.2-173.3 17.8 26.7 53.3 86 114 A F E -bd 18 128B 0 41,-1.8 43,-3.1 -2,-0.3 2,-0.4 -0.991 19.8-170.0-144.2 135.0 18.2 23.5 55.2 87 115 A V E -bd 19 129B 0 -69,-2.4 -67,-2.6 -2,-0.3 2,-0.4 -0.990 4.1-179.0-129.4 134.7 21.0 22.5 57.6 88 116 A C E -bd 20 130B 0 41,-2.5 43,-2.7 -2,-0.4 2,-0.5 -0.994 7.6-164.6-134.4 124.0 21.6 19.0 59.1 89 117 A V E -bd 21 131B 0 -69,-3.3 -67,-3.0 -2,-0.4 2,-0.5 -0.953 3.4-163.4-112.1 128.5 24.5 18.4 61.5 90 118 A L E -bd 22 132B 2 41,-2.8 43,-3.0 -2,-0.5 2,-0.6 -0.967 8.3-179.5-116.7 118.8 25.6 14.8 62.2 91 119 A L E +bd 23 133B 1 -69,-2.7 -67,-2.8 -2,-0.5 2,-0.3 -0.936 39.7 94.2-120.0 102.8 27.7 14.0 65.3 92 120 A S S S- 0 0 2 41,-2.2 43,-0.2 -2,-0.6 2,-0.2 -0.904 76.2 -63.2-165.7-173.9 28.5 10.3 65.5 93 121 A H + 0 0 8 -2,-0.3 7,-2.6 7,-0.2 2,-0.3 -0.534 61.4 167.5 -79.7 159.2 31.0 7.5 64.8 94 122 A G E -G 99 0C 2 157,-1.6 43,-0.4 5,-0.2 2,-0.3 -0.986 32.8-154.3-165.9 172.0 31.5 6.9 61.1 95 123 A E E > -G 98 0C 79 3,-1.2 3,-2.5 -2,-0.3 42,-0.2 -0.807 64.8 -46.7-139.8 175.7 33.4 5.3 58.2 96 124 A E T 3 S- 0 0 89 40,-0.3 40,-0.1 1,-0.3 3,-0.1 -0.332 130.4 -5.8 -56.4 118.4 33.7 6.4 54.6 97 125 A G T 3 S+ 0 0 30 1,-0.2 11,-2.6 10,-0.1 12,-0.5 0.529 119.1 102.9 73.1 11.5 30.2 7.3 53.4 98 126 A I E < -GH 95 107C 46 -3,-2.5 -3,-1.2 9,-0.2 2,-0.4 -0.958 47.3-170.9-131.4 142.8 28.7 6.0 56.7 99 127 A I E -GH 94 106C 2 7,-2.5 7,-2.5 -2,-0.3 2,-0.4 -0.971 29.0-120.8-126.4 140.6 27.3 7.6 59.9 100 128 A F E - 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