==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-JUL-07 2QL7 . COMPND 2 MOLECULE: CASPASE-7; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.AGNISWAMY,B.FANG,I.WEBER . 477 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18597.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 340 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 69 14.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 47 9.9 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 43 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 22.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 2 0 0 0 0 0 0 2 2 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 2 3 1 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 . 3 6 2 3 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 4 0 0 0 0 0 0 0 0 1 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 57 A T 0 0 153 0, 0.0 4,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 -19.6 -13.9 28.7 15.7 2 58 A Y + 0 0 111 225,-0.1 226,-2.2 2,-0.1 2,-0.3 0.177 360.0 74.7-114.2 14.3 -17.6 27.8 15.8 3 59 A Q B S-a 228 0A 83 224,-0.2 2,-0.2 226,-0.0 226,-0.2 -0.945 84.6-105.4-129.7 150.5 -18.9 30.1 13.0 4 60 A Y - 0 0 16 224,-2.3 2,-0.4 -2,-0.3 226,-0.2 -0.520 44.5-108.8 -70.9 137.7 -18.6 30.0 9.2 5 61 A N + 0 0 101 -2,-0.2 -1,-0.1 1,-0.1 224,-0.0 -0.563 37.4 178.5 -70.4 120.8 -16.1 32.5 7.9 6 62 A M + 0 0 23 -2,-0.4 2,-1.8 226,-0.1 -1,-0.1 0.255 42.5 116.7-107.7 10.9 -18.1 35.3 6.2 7 63 A N + 0 0 128 72,-0.1 2,-0.3 71,-0.1 -1,-0.1 -0.522 45.9 116.8 -83.3 76.0 -15.0 37.4 5.3 8 64 A F S S- 0 0 67 -2,-1.8 70,-0.1 1,-0.0 69,-0.1 -0.859 76.6-110.0-133.7 166.9 -15.4 37.3 1.5 9 65 A E S S+ 0 0 156 68,-0.4 2,-0.3 -2,-0.3 69,-0.2 0.805 103.7 32.2 -69.8 -29.5 -16.0 39.8 -1.3 10 66 A K E -b 78 0B 98 67,-2.3 69,-1.3 1,-0.1 70,-0.1 -0.940 65.0-143.2-128.8 150.8 -19.4 38.4 -1.9 11 67 A L E - 0 0 25 38,-0.7 69,-2.0 -2,-0.3 68,-0.4 0.922 68.2 -99.4 -73.8 -44.6 -22.1 36.8 0.3 12 68 A G E -bc 80 50B 0 37,-0.5 39,-2.5 67,-0.2 -1,-0.3 -0.876 36.3 -59.8 149.7 177.2 -22.9 34.5 -2.6 13 69 A K E -bc 81 51B 43 67,-0.6 69,-2.1 -2,-0.3 2,-0.4 -0.640 40.0-160.0 -91.2 148.9 -25.1 33.7 -5.6 14 70 A C E -bc 82 52B 0 37,-2.3 39,-1.9 -2,-0.3 2,-0.5 -0.974 1.6-162.7-135.4 121.3 -28.8 33.1 -5.1 15 71 A I E -bc 83 53B 3 67,-2.3 69,-3.4 -2,-0.4 2,-0.5 -0.896 3.8-169.4-105.3 125.1 -31.0 31.2 -7.5 16 72 A I E -bc 84 54B 0 37,-2.4 39,-2.7 -2,-0.5 2,-0.7 -0.961 4.9-162.3-115.1 120.1 -34.8 31.5 -7.3 17 73 A I E -bc 85 55B 0 67,-3.1 69,-2.4 -2,-0.5 2,-0.8 -0.897 6.9-170.3-104.2 110.6 -36.9 29.2 -9.5 18 74 A N E -bc 86 56B 2 37,-2.6 39,-2.3 -2,-0.7 2,-0.8 -0.833 3.6-176.4-105.2 96.2 -40.4 30.6 -9.8 19 75 A N + 0 0 1 67,-2.4 3,-0.1 -2,-0.8 37,-0.1 -0.826 21.9 144.6 -98.1 109.4 -42.7 28.0 -11.4 20 76 A K + 0 0 56 -2,-0.8 11,-1.9 1,-0.2 2,-0.4 0.798 59.0 47.0-108.9 -44.0 -46.2 29.3 -12.0 21 77 A N - 0 0 67 9,-0.2 2,-0.3 10,-0.1 -1,-0.2 -0.878 65.8-167.1-108.9 135.7 -47.6 27.8 -15.2 22 78 A F - 0 0 23 -2,-0.4 2,-0.2 6,-0.3 76,-0.2 -0.895 30.9 -96.1-124.4 152.2 -47.4 24.1 -16.1 23 79 A D >> - 0 0 40 74,-3.3 3,-3.3 -2,-0.3 4,-0.6 -0.459 34.9-124.1 -65.5 126.6 -47.9 22.0 -19.2 24 80 A K G >4 S+ 0 0 166 1,-0.3 3,-0.9 -2,-0.2 -1,-0.1 0.737 108.6 68.7 -40.9 -31.4 -51.4 20.6 -19.3 25 81 A V G 34 S+ 0 0 120 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.796 93.9 56.3 -63.0 -27.9 -49.9 17.1 -19.7 26 82 A T G <4 S- 0 0 25 -3,-3.3 -1,-0.3 71,-0.3 -2,-0.2 0.722 100.4-139.4 -75.7 -21.9 -48.6 17.4 -16.1 27 83 A G << + 0 0 65 -3,-0.9 2,-0.3 -4,-0.6 -3,-0.1 0.570 54.8 136.0 74.3 9.3 -52.1 18.0 -14.9 28 84 A M - 0 0 50 -5,-0.4 -6,-0.3 69,-0.1 -1,-0.3 -0.677 46.6-130.8 -92.6 144.0 -50.9 20.6 -12.4 29 85 A G - 0 0 44 -2,-0.3 2,-0.2 1,-0.1 -1,-0.1 -0.248 34.5 -73.9 -87.6 176.7 -52.8 23.9 -12.0 30 86 A V - 0 0 66 1,-0.1 2,-1.2 -9,-0.1 -9,-0.2 -0.496 36.6-139.1 -71.1 133.3 -51.6 27.6 -11.9 31 87 A R > - 0 0 0 -11,-1.9 3,-1.9 -2,-0.2 4,-0.2 -0.529 26.0-168.8 -93.8 67.8 -49.8 28.5 -8.7 32 88 A N T 3 S+ 0 0 70 -2,-1.2 438,-0.1 1,-0.3 136,-0.1 -0.251 70.2 34.3 -56.4 141.9 -51.3 32.0 -8.2 33 89 A G T >> S+ 0 0 10 133,-0.1 4,-1.6 134,-0.1 3,-0.6 0.179 83.0 108.3 96.6 -16.2 -49.5 34.0 -5.5 34 90 A T H <> S+ 0 0 0 -3,-1.9 4,-2.4 1,-0.2 -2,-0.1 0.737 72.9 60.9 -66.7 -20.9 -46.1 32.6 -6.3 35 91 A D H 3> S+ 0 0 72 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.839 101.6 51.7 -73.4 -33.7 -45.2 35.9 -7.9 36 92 A K H <> S+ 0 0 111 -3,-0.6 4,-2.4 2,-0.2 5,-0.2 0.912 110.7 49.1 -67.2 -41.4 -45.7 37.6 -4.5 37 93 A D H X S+ 0 0 3 -4,-1.6 4,-3.1 2,-0.2 5,-0.2 0.962 111.3 49.3 -60.2 -51.8 -43.4 35.0 -2.9 38 94 A A H X S+ 0 0 7 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.905 114.0 43.9 -54.7 -48.4 -40.7 35.5 -5.6 39 95 A E H X S+ 0 0 119 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.884 114.6 49.6 -67.3 -39.0 -40.7 39.3 -5.3 40 96 A A H X S+ 0 0 40 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.924 114.0 46.2 -63.7 -44.5 -40.7 39.2 -1.5 41 97 A L H X S+ 0 0 0 -4,-3.1 4,-2.6 -5,-0.2 5,-0.4 0.887 108.3 57.4 -64.7 -40.5 -37.9 36.7 -1.6 42 98 A F H X S+ 0 0 78 -4,-2.5 4,-1.8 -5,-0.2 -2,-0.2 0.943 109.5 43.1 -56.3 -52.9 -36.0 38.7 -4.1 43 99 A K H X S+ 0 0 112 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.923 115.6 51.0 -61.0 -44.9 -35.9 41.8 -1.9 44 100 A C H X S+ 0 0 13 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.970 113.6 39.0 -58.0 -62.7 -35.1 39.8 1.2 45 101 A F H X>S+ 0 0 1 -4,-2.6 5,-2.3 1,-0.2 4,-1.0 0.811 114.3 57.3 -61.2 -27.4 -32.1 37.8 -0.0 46 102 A R H ><5S+ 0 0 110 -4,-1.8 3,-0.9 -5,-0.4 -1,-0.2 0.938 104.6 51.8 -66.5 -45.4 -31.0 40.9 -1.9 47 103 A S H 3<5S+ 0 0 81 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.781 104.1 57.5 -60.5 -30.3 -30.9 42.8 1.5 48 104 A L H 3<5S- 0 0 17 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.807 127.2-101.3 -71.2 -28.1 -28.8 40.0 2.9 49 105 A G T <<5S+ 0 0 29 -4,-1.0 -38,-0.7 -3,-0.9 -37,-0.5 0.469 72.0 144.8 120.2 6.7 -26.3 40.6 0.2 50 106 A F E < -c 12 0B 0 -5,-2.3 2,-1.2 -39,-0.2 -1,-0.3 -0.425 52.6-129.7 -76.7 148.3 -27.0 37.8 -2.3 51 107 A D E -c 13 0B 69 -39,-2.5 -37,-2.3 -2,-0.1 2,-0.3 -0.825 43.1-171.7 -96.0 94.8 -26.7 38.3 -6.0 52 108 A V E -c 14 0B 14 -2,-1.2 2,-0.4 -39,-0.2 -37,-0.2 -0.718 19.3-178.4-100.4 144.0 -30.1 36.9 -6.9 53 109 A I E -c 15 0B 75 -39,-1.9 -37,-2.4 -2,-0.3 2,-0.4 -0.993 16.9-142.3-134.8 139.3 -31.6 36.0 -10.2 54 110 A V E -c 16 0B 43 -2,-0.4 2,-0.5 -39,-0.2 -37,-0.2 -0.890 9.1-165.3-109.5 133.5 -35.1 34.7 -10.8 55 111 A Y E -c 17 0B 56 -39,-2.7 -37,-2.6 -2,-0.4 3,-0.3 -0.972 14.9-148.5-118.4 122.5 -36.0 32.1 -13.5 56 112 A N E -c 18 0B 97 -2,-0.5 -37,-0.2 1,-0.2 -39,-0.0 -0.682 63.9 -7.3 -98.6 145.6 -39.7 31.7 -14.4 57 113 A D S S- 0 0 44 -39,-2.3 -1,-0.2 -2,-0.3 -38,-0.2 0.880 81.6-170.4 40.4 61.0 -41.6 28.5 -15.5 58 114 A C - 0 0 6 -3,-0.3 39,-2.5 1,-0.1 40,-0.2 -0.462 17.7-129.6 -81.8 149.8 -38.5 26.3 -15.9 59 115 A S > - 0 0 34 37,-0.3 4,-2.4 38,-0.2 5,-0.2 -0.449 32.3-104.6 -86.8 167.5 -38.5 22.9 -17.4 60 116 A C H > S+ 0 0 20 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.918 124.6 49.1 -60.6 -40.4 -36.9 20.0 -15.6 61 117 A A H > S+ 0 0 70 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.881 109.1 52.3 -66.0 -38.4 -33.9 20.2 -18.0 62 118 A K H > S+ 0 0 89 2,-0.2 4,-3.0 1,-0.2 -2,-0.2 0.929 109.3 49.1 -63.6 -45.9 -33.6 23.9 -17.4 63 119 A M H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.915 112.3 48.3 -59.6 -45.8 -33.6 23.5 -13.6 64 120 A Q H X S+ 0 0 44 -4,-2.1 4,-2.8 -5,-0.2 -1,-0.2 0.926 114.0 46.0 -61.1 -45.7 -30.9 20.8 -13.8 65 121 A D H X S+ 0 0 64 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.913 110.7 54.1 -63.8 -43.8 -28.8 22.9 -16.2 66 122 A L H X S+ 0 0 16 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.963 114.1 40.2 -54.3 -56.8 -29.2 26.0 -14.0 67 123 A L H X S+ 0 0 0 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.896 115.0 52.6 -62.1 -42.7 -28.0 24.2 -10.9 68 124 A K H >X S+ 0 0 84 -4,-2.8 4,-1.0 -5,-0.2 3,-0.6 0.985 111.2 44.9 -57.4 -59.9 -25.3 22.4 -12.7 69 125 A K H >< S+ 0 0 106 -4,-2.8 3,-1.1 1,-0.3 4,-0.4 0.890 111.4 53.6 -50.0 -47.6 -23.8 25.5 -14.3 70 126 A A H >< S+ 0 0 1 -4,-2.3 3,-1.3 -5,-0.3 -1,-0.3 0.893 106.8 52.3 -56.9 -39.4 -24.0 27.4 -11.0 71 127 A S H << S+ 0 0 9 -4,-2.1 -1,-0.3 -3,-0.6 -2,-0.2 0.688 107.2 54.3 -70.5 -17.5 -22.0 24.5 -9.4 72 128 A E T << S+ 0 0 111 -3,-1.1 -1,-0.3 -4,-1.0 -2,-0.2 0.405 89.1 98.1 -97.2 2.2 -19.4 24.9 -12.1 73 129 A E S < S- 0 0 81 -3,-1.3 2,-0.8 -4,-0.4 44,-0.2 -0.355 87.0 -97.7 -81.8 168.6 -18.9 28.6 -11.4 74 130 A D + 0 0 104 1,-0.1 3,-0.4 -2,-0.1 -2,-0.1 -0.804 39.2 174.3 -95.2 110.8 -16.0 29.9 -9.3 75 131 A H > + 0 0 5 -2,-0.8 3,-2.2 1,-0.2 -1,-0.1 0.166 40.2 120.7 -98.7 16.4 -17.1 30.6 -5.7 76 132 A T T 3 S+ 0 0 70 1,-0.3 -1,-0.2 -68,-0.0 -2,-0.0 0.832 82.7 37.8 -50.2 -38.1 -13.7 31.4 -4.4 77 133 A N T 3 S+ 0 0 67 -3,-0.4 -67,-2.3 -69,-0.1 -68,-0.4 0.310 101.1 94.5 -99.7 11.1 -14.7 34.9 -3.3 78 134 A A E < -b 10 0B 2 -3,-2.2 -67,-0.2 39,-0.2 -66,-0.2 -0.755 63.0-149.2-102.2 148.4 -18.2 33.9 -2.2 79 135 A A E S- 0 0 2 -69,-1.3 2,-0.3 -68,-0.4 -67,-0.2 0.801 73.1 -31.9 -83.6 -31.0 -19.2 33.1 1.4 80 136 A C E -b 12 0B 0 -69,-2.0 -67,-0.6 41,-0.1 2,-0.3 -0.924 57.9-106.2-166.6-170.3 -21.9 30.6 0.5 81 137 A F E -bd 13 123B 0 41,-1.9 43,-3.1 -2,-0.3 2,-0.4 -0.991 22.2-168.9-139.0 145.7 -24.6 29.6 -2.0 82 138 A A E -bd 14 124B 0 -69,-2.1 -67,-2.3 -2,-0.3 2,-0.4 -0.994 5.5-179.3-139.2 142.9 -28.4 29.7 -1.9 83 139 A C E -bd 15 125B 1 41,-2.4 43,-2.7 -2,-0.4 2,-0.5 -0.991 8.2-162.6-142.2 131.7 -31.2 28.3 -4.0 84 140 A I E -bd 16 126B 4 -69,-3.4 -67,-3.1 -2,-0.4 2,-0.5 -0.967 5.0-161.1-119.2 128.2 -35.0 28.7 -3.6 85 141 A L E -bd 17 127B 4 41,-3.1 43,-2.9 -2,-0.5 2,-0.5 -0.942 8.9-179.7-113.8 122.0 -37.5 26.4 -5.3 86 142 A L E +bd 18 128B 1 -69,-2.4 -67,-2.4 -2,-0.5 2,-0.3 -0.962 39.4 84.7-121.0 112.7 -41.2 27.5 -5.7 87 143 A S S S- 0 0 0 41,-2.0 43,-0.3 -2,-0.5 2,-0.2 -0.952 76.7 -57.3-176.6-168.8 -43.4 24.9 -7.4 88 144 A H + 0 0 12 -2,-0.3 7,-3.2 41,-0.2 2,-0.3 -0.532 61.4 156.7 -87.3 162.5 -45.6 21.8 -7.3 89 145 A G E -M 94 0C 6 383,-1.2 43,-0.3 5,-0.3 2,-0.3 -0.993 30.4-146.8-174.2 175.4 -44.0 18.7 -5.9 90 146 A E E > -M 93 0C 102 3,-2.1 3,-2.1 -2,-0.3 42,-0.1 -0.861 59.4 -42.1-145.5 177.0 -44.1 15.3 -4.2 91 147 A E T 3 S- 0 0 75 1,-0.3 40,-0.1 -2,-0.3 3,-0.1 -0.261 128.8 -9.6 -50.4 115.8 -42.1 13.2 -1.8 92 148 A N T 3 S+ 0 0 91 1,-0.1 11,-2.3 10,-0.1 12,-0.6 0.290 124.5 83.4 77.2 -7.6 -38.4 13.7 -3.0 93 149 A V E < -MN 90 102C 28 -3,-2.1 -3,-2.1 9,-0.2 2,-0.3 -0.883 55.6-157.5-130.1 159.7 -39.4 15.5 -6.2 94 150 A I E -MN 89 101C 0 7,-2.3 7,-2.0 -2,-0.3 -5,-0.3 -0.978 26.9-109.9-133.4 146.4 -40.3 18.9 -7.5 95 151 A Y E - 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